smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1nn[n-]c1[C@H]([NH3+])C1CCC1 ZINC000685953765 538898773 /nfs/dbraw/zinc/89/87/73/538898773.db2.gz PSMRFLAUOXHJSQ-SSDOTTSWSA-N 0 0 224.264 0.781 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])CC(F)F ZINC000685954576 538899022 /nfs/dbraw/zinc/89/90/22/538899022.db2.gz UJWCLLSPZCHCRJ-BYPYZUCNSA-N 0 0 234.206 0.636 10 0 BCAERN CC[C@@H](C)[NH2+]Cc1[n-]nnc1C(=O)OC ZINC000685955057 538899993 /nfs/dbraw/zinc/89/99/93/538899993.db2.gz ZNXARXIDUWITIP-ZCFIWIBFSA-N 0 0 212.253 0.479 10 0 BCAERN CNCC(F)(F)CN1C[C@@H](F)[C@@H](F)C1 ZINC000685955307 538900485 /nfs/dbraw/zinc/90/04/85/538900485.db2.gz CBNFUNMIGBIZIT-KNVOCYPGSA-N 0 0 214.206 0.833 10 0 BCAERN CNCC(F)(F)CN1C[C@@H](F)[C@H](F)C1 ZINC000685955308 538900651 /nfs/dbraw/zinc/90/06/51/538900651.db2.gz CBNFUNMIGBIZIT-RNFRBKRXSA-N 0 0 214.206 0.833 10 0 BCAERN COCCSCCOCC(F)(F)C[NH3+] ZINC000685955884 538901857 /nfs/dbraw/zinc/90/18/57/538901857.db2.gz GUGKBDMUZNECRI-UHFFFAOYSA-N 0 0 229.292 0.977 10 0 BCAERN Cc1cc(C)n(-c2c(Cl)c(=O)c2=O)n1 ZINC000070632026 177919611 /nfs/dbraw/zinc/91/96/11/177919611.db2.gz ZEXJSRJZUPJDAM-UHFFFAOYSA-N 0 0 210.620 0.739 10 0 BCAERN CNCC(F)(F)Cn1nc(C)nc1C ZINC000685956490 538902746 /nfs/dbraw/zinc/90/27/46/538902746.db2.gz DUAJXEZRFGTEBW-UHFFFAOYSA-N 0 0 204.224 0.750 10 0 BCAERN O=C([O-])C(F)(F)CN1CCC(O)CC1 ZINC000685957053 538903382 /nfs/dbraw/zinc/90/33/82/538903382.db2.gz LCLFSSICBASTRQ-UHFFFAOYSA-N 0 0 209.192 0.163 10 0 BCAERN C[NH2+]CCCN(C)CC(F)(F)C(=O)[O-] ZINC000685957041 538903524 /nfs/dbraw/zinc/90/35/24/538903524.db2.gz KTSJQEZVLBXLDF-UHFFFAOYSA-N 0 0 210.224 0.248 10 0 BCAERN FC(F)(CNC1CC1)Cn1cncn1 ZINC000685956742 538903703 /nfs/dbraw/zinc/90/37/03/538903703.db2.gz IMYFSQZTNVIIMT-UHFFFAOYSA-N 0 0 202.208 0.665 10 0 BCAERN CCOC(=O)C(F)(F)C[S@@](=O)CC ZINC000685957412 538904260 /nfs/dbraw/zinc/90/42/60/538904260.db2.gz XVMUCENQIIHCIS-ZDUSSCGKSA-N 0 0 214.233 0.953 10 0 BCAERN CCOC(=O)C(F)(F)CNC[C@H](C)O ZINC000685957256 538904402 /nfs/dbraw/zinc/90/44/02/538904402.db2.gz OUOZCAHSARXVAW-LURJTMIESA-N 0 0 211.208 0.155 10 0 BCAERN O=C1C[C@H]([C@@H]2CCCO2)C2(CCOCC2)N1 ZINC000685958665 538906534 /nfs/dbraw/zinc/90/65/34/538906534.db2.gz DCBCIWZWKDAUMV-ZJUUUORDSA-N 0 0 225.288 0.851 10 0 BCAERN COC1CC2(C1)CC(=O)NC21CCOCC1 ZINC000685959123 538906860 /nfs/dbraw/zinc/90/68/60/538906860.db2.gz JXZUDXZXFIMNKQ-UHFFFAOYSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1C(=O)NC2(CCOCC2)C12COC2 ZINC000685959321 538906930 /nfs/dbraw/zinc/90/69/30/538906930.db2.gz MNEGFBROKDYNCN-MRVPVSSYSA-N 0 0 211.261 0.318 10 0 BCAERN CO[C@@H](C)[C@@H]1CC(=O)NC12CCOCC2 ZINC000685959982 538907130 /nfs/dbraw/zinc/90/71/30/538907130.db2.gz XAQFTNNERCHQME-IUCAKERBSA-N 0 0 213.277 0.707 10 0 BCAERN COC(=O)Cc1nc2n(n1)CC[C@H](C)N2 ZINC000234529783 343975976 /nfs/dbraw/zinc/97/59/76/343975976.db2.gz OAJJUVJTPYPCQT-LURJTMIESA-N 0 0 210.237 0.198 10 0 BCAERN O=C([O-])[C@H]1CCN([C@@H]2CCC[NH2+]CC2)C1=O ZINC000685962728 538909657 /nfs/dbraw/zinc/90/96/57/538909657.db2.gz RLJUJXXOICVIPP-BDAKNGLRSA-N 0 0 226.276 0.062 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCCCN1C ZINC000685952523 538896359 /nfs/dbraw/zinc/89/63/59/538896359.db2.gz AFEUPYGPXJOYHY-SSDOTTSWSA-N 0 0 224.264 0.748 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]([NH3+])CC(C)C ZINC000685953232 538897434 /nfs/dbraw/zinc/89/74/34/538897434.db2.gz HYHGGOVOYIQCKE-LURJTMIESA-N 0 0 212.253 0.637 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCO[C@H]1C ZINC000685953155 538897585 /nfs/dbraw/zinc/89/75/85/538897585.db2.gz GNLKOIVOQLGXMY-WDSKDSINSA-N 0 0 211.221 0.484 10 0 BCAERN CCOc1cncc(N[C@@H]2C[C@H]2CO)n1 ZINC000309058093 349439203 /nfs/dbraw/zinc/43/92/03/349439203.db2.gz VJEBQSOMRDJXQG-JGVFFNPUSA-N 0 0 209.249 0.668 10 0 BCAERN COC(=O)Cc1nc2ccncc2n1C ZINC000159193860 349468879 /nfs/dbraw/zinc/46/88/79/349468879.db2.gz UPTAFCQGRCDGRV-UHFFFAOYSA-N 0 0 205.217 0.684 10 0 BCAERN CCC(CC)(CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000310527905 168324952 /nfs/dbraw/zinc/32/49/52/168324952.db2.gz NIWQOMJAEBXYCB-VIFPVBQESA-N 0 0 242.319 0.444 10 0 BCAERN O=C1Nc2cc(SCCO)ccc2C1=O ZINC000036336157 343978974 /nfs/dbraw/zinc/97/89/74/343978974.db2.gz GPEWHGSDCKVXRR-UHFFFAOYSA-N 0 0 223.253 0.906 10 0 BCAERN COc1ccc([C@@H]([NH3+])[C@H](O)C(=O)[O-])cc1 ZINC000034511434 187321246 /nfs/dbraw/zinc/32/12/46/187321246.db2.gz CMDQTUROESJWHM-BDAKNGLRSA-N 0 0 211.217 0.141 10 0 BCAERN CO[C@@]1(C)C[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000575582931 398151658 /nfs/dbraw/zinc/15/16/58/398151658.db2.gz VFQLEMAPJYNNRE-FFWSUHOLSA-N 0 0 201.251 0.622 10 0 BCAERN Cc1cc(CNC(=O)c2cc(N)c[nH]2)no1 ZINC000044683626 178014979 /nfs/dbraw/zinc/01/49/79/178014979.db2.gz TWRJEXFGCCEAMA-UHFFFAOYSA-N 0 0 220.232 0.823 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1c[nH]cn1 ZINC000616615357 398174397 /nfs/dbraw/zinc/17/43/97/398174397.db2.gz NNHFGYAUDICNDF-SECBINFHSA-N 0 0 229.305 0.896 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1OC(F)(F)F ZINC000616615359 398174630 /nfs/dbraw/zinc/17/46/30/398174630.db2.gz NPDGISKXOKPFPC-YFKPBYRVSA-N 0 0 248.226 0.538 10 0 BCAERN CC(=O)c1cn(C[C@@H](O)C(C)(C)C)nn1 ZINC000380081436 398183418 /nfs/dbraw/zinc/18/34/18/398183418.db2.gz KTKCHPMPIQJARP-SECBINFHSA-N 0 0 211.265 0.888 10 0 BCAERN O=C([O-])[C@H]1CS[C@H](C2CCOCC2)[NH2+]1 ZINC000052175663 398190445 /nfs/dbraw/zinc/19/04/45/398190445.db2.gz GNGZRMMEOSFJAG-HTQZYQBOSA-N 0 0 217.290 0.529 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)C1(O)CCCC1 ZINC000086334654 398191073 /nfs/dbraw/zinc/19/10/73/398191073.db2.gz AYENXXJDXBQRQU-GHMZBOCLSA-N 0 0 241.331 0.959 10 0 BCAERN Cc1cc(N(C)Cc2nc[nH]n2)nnc1C ZINC000302846467 178101127 /nfs/dbraw/zinc/10/11/27/178101127.db2.gz GSUOTHJOJUODRW-UHFFFAOYSA-N 0 0 218.264 0.848 10 0 BCAERN CCn1nnc(Br)c1C=O ZINC000536961227 398200089 /nfs/dbraw/zinc/20/00/89/398200089.db2.gz YLRMJGVTZGZHCP-UHFFFAOYSA-N 0 0 204.027 0.873 10 0 BCAERN Cc1cc(N)ccc1N1CCNC(=O)CC1 ZINC000062100394 178105106 /nfs/dbraw/zinc/10/51/06/178105106.db2.gz DPZPTWCJQCRNCZ-UHFFFAOYSA-N 0 0 219.288 0.904 10 0 BCAERN Cc1cc(N)ccc1C(=O)N1CC[C@@H](O)C1 ZINC000061707291 178105915 /nfs/dbraw/zinc/10/59/15/178105915.db2.gz CGSNWRRLDSFSEG-SNVBAGLBSA-N 0 0 220.272 0.784 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)NC[C@H](C)O ZINC000035599592 178107083 /nfs/dbraw/zinc/10/70/83/178107083.db2.gz JDYSCYRSUSDVFE-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN Cc1cc(N)cnc1Sc1nnnn1C ZINC000052813771 178108452 /nfs/dbraw/zinc/10/84/52/178108452.db2.gz DHQZDBMQJFJFCY-UHFFFAOYSA-N 0 0 222.277 0.647 10 0 BCAERN O=C(NCc1nc[nH]n1)c1cncs1 ZINC000222364389 398185411 /nfs/dbraw/zinc/18/54/11/398185411.db2.gz CNEQBBOCSNHPNZ-UHFFFAOYSA-N 0 0 209.234 0.191 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1CS(=O)(=O)[C@H](C)CN1 ZINC000306466416 398202219 /nfs/dbraw/zinc/20/22/19/398202219.db2.gz FVRRUSVYCRDDDS-HXFLIBJXSA-N 0 0 203.307 0.418 10 0 BCAERN Cc1cc(NC(=O)CC[NH2+][C@H](C)C(=O)[O-])no1 ZINC000035387318 178128044 /nfs/dbraw/zinc/12/80/44/178128044.db2.gz DXYXMPDSCYIRGL-SSDOTTSWSA-N 0 0 241.247 0.374 10 0 BCAERN CC(=O)N1CC[C@@H](c2cccnc2N)C1 ZINC000616612355 349516954 /nfs/dbraw/zinc/51/69/54/349516954.db2.gz STALYRNLPXDBJR-SECBINFHSA-N 0 0 205.261 1.000 10 0 BCAERN Cc1ccnc(CSC[C@H](O)CO)n1 ZINC000339302691 187327926 /nfs/dbraw/zinc/32/79/26/187327926.db2.gz DOAOGKVFXPYVTB-MRVPVSSYSA-N 0 0 214.290 0.371 10 0 BCAERN Cc1cc(NC(=O)[C@@H](C)[NH3+])ccc1C(=O)[O-] ZINC000044750445 178143795 /nfs/dbraw/zinc/14/37/95/178143795.db2.gz KEHBWCIRNHDAHJ-SSDOTTSWSA-N 0 0 222.244 0.979 10 0 BCAERN Cc1cc(NC(=O)c2n[nH]c(C)c2N)on1 ZINC000050305410 178148548 /nfs/dbraw/zinc/14/85/48/178148548.db2.gz RAVXJRUZYCVSOV-UHFFFAOYSA-N 0 0 221.220 0.849 10 0 BCAERN Cc1cc(NCC(N)=O)nc(Cl)n1 ZINC000052814232 178156239 /nfs/dbraw/zinc/15/62/39/178156239.db2.gz XKNCUUMKAJILAF-UHFFFAOYSA-N 0 0 200.629 0.336 10 0 BCAERN Cc1cc(NCCS(C)(=O)=O)nc(Cl)n1 ZINC000052814449 178162311 /nfs/dbraw/zinc/16/23/11/178162311.db2.gz FBSVISLDDDFQAN-UHFFFAOYSA-N 0 0 249.723 0.895 10 0 BCAERN Cc1cc(NC[C@H]2CN(C)CCO2)nc(C)n1 ZINC000108945590 178169549 /nfs/dbraw/zinc/16/95/49/178169549.db2.gz WPZNHWDYSXDFTL-NSHDSACASA-N 0 0 236.319 0.836 10 0 BCAERN Cc1cc(NCc2ncn(C)n2)nnc1C ZINC000302815227 178176366 /nfs/dbraw/zinc/17/63/66/178176366.db2.gz KLYITXBPHONUNE-UHFFFAOYSA-N 0 0 218.264 0.834 10 0 BCAERN Cc1cc(NCc2nc[nH]n2)n2ncnc2n1 ZINC000037919996 178176528 /nfs/dbraw/zinc/17/65/28/178176528.db2.gz LGSKQEMZYGXBJJ-UHFFFAOYSA-N 0 0 230.235 0.163 10 0 BCAERN Cc1cc(N[C@H](C)C(N)=O)nc(Cl)n1 ZINC000052814382 178184253 /nfs/dbraw/zinc/18/42/53/178184253.db2.gz SKTBYMBNTYRJIA-RXMQYKEDSA-N 0 0 214.656 0.724 10 0 BCAERN Cc1cc2ncnn2c(N[C@H](C)C(N)=O)c1 ZINC000035048015 178184298 /nfs/dbraw/zinc/18/42/98/178184298.db2.gz SKDUVJRTUHEVMC-SSDOTTSWSA-N 0 0 219.248 0.323 10 0 BCAERN C[C@@H](C(=O)N1CCCC1)n1cc(N)cn1 ZINC000020420480 538931338 /nfs/dbraw/zinc/93/13/38/538931338.db2.gz ZWNWDVQJIOBMDR-QMMMGPOBSA-N 0 0 208.265 0.649 10 0 BCAERN C[C@H]1C[C@H](O)CN1c1nc(N)ns1 ZINC000306641320 361750534 /nfs/dbraw/zinc/75/05/34/361750534.db2.gz QKXLWRBVXKMKKT-WHFBIAKZSA-N 0 0 200.267 0.080 10 0 BCAERN Cc1cc(OCC(=O)N2CCC(O)CC2)no1 ZINC000035187582 178207609 /nfs/dbraw/zinc/20/76/09/178207609.db2.gz ZFFBMJCSDXJCPR-UHFFFAOYSA-N 0 0 240.259 0.345 10 0 BCAERN COC(=O)CN1C(=S)N=NC1C(C)C ZINC000020590302 538932317 /nfs/dbraw/zinc/93/23/17/538932317.db2.gz PBHFRZUNQHOMAM-UHFFFAOYSA-N 0 0 215.278 0.863 10 0 BCAERN COC(=O)C(O)=CC(=O)c1ccc(C)cn1 ZINC000139343347 361758771 /nfs/dbraw/zinc/75/87/71/361758771.db2.gz FTUXLWYGRSPQGY-UHFFFAOYSA-N 0 0 221.212 0.705 10 0 BCAERN Cc1cc(S(=O)(=O)N(C)C)ccc1N ZINC000011755769 178215706 /nfs/dbraw/zinc/21/57/06/178215706.db2.gz OGJLVYJNUNZJAA-UHFFFAOYSA-N 0 0 214.290 0.828 10 0 BCAERN Cc1cc(SC[C@@](C)([NH3+])C(=O)[O-])n(C)n1 ZINC000052311915 178218427 /nfs/dbraw/zinc/21/84/27/178218427.db2.gz OYRBMCFSDCNYNS-SECBINFHSA-N 0 0 229.305 0.623 10 0 BCAERN CNC(=O)CNc1nnc(Cl)c(C)c1C ZINC000070820830 361771623 /nfs/dbraw/zinc/77/16/23/361771623.db2.gz QAMABGFUYDWZDU-UHFFFAOYSA-N 0 0 228.683 0.905 10 0 BCAERN O=S(=O)(NC[C@@H]1CCCC[C@@H]1O)NC1CC1 ZINC000164443554 538933020 /nfs/dbraw/zinc/93/30/20/538933020.db2.gz UUSMXFXVLRKHML-WPRPVWTQSA-N 0 0 248.348 0.124 10 0 BCAERN Cc1cc([C@@H]([NH3+])c2nnn[n-]2)ccc1F ZINC000050559652 178237872 /nfs/dbraw/zinc/23/78/72/178237872.db2.gz UXBXAKPXMJUXTD-MRVPVSSYSA-N 0 0 207.212 0.695 10 0 BCAERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(COC)C1 ZINC000381186013 398233645 /nfs/dbraw/zinc/23/36/45/398233645.db2.gz SCPDFBINFGBPPS-KOLCDFICSA-N 0 0 213.277 0.984 10 0 BCAERN Cc1cc2c(NCCC(=O)N(C)C)nccn2n1 ZINC000129198495 178279573 /nfs/dbraw/zinc/27/95/73/178279573.db2.gz ICDVOGGAOVGSSH-UHFFFAOYSA-N 0 0 247.302 0.928 10 0 BCAERN NC(=O)c1nn(COCc2ccccc2)cc1N ZINC000229731988 538940620 /nfs/dbraw/zinc/94/06/20/538940620.db2.gz UZELXEKVYRQDEQ-UHFFFAOYSA-N 0 0 246.270 0.739 10 0 BCAERN CCSCCn1cc(N)c(C(N)=O)n1 ZINC000229729042 538940774 /nfs/dbraw/zinc/94/07/74/538940774.db2.gz ZDTDXXXHIXBOGY-UHFFFAOYSA-N 0 0 214.294 0.317 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@@H]1CCOC1 ZINC000229650887 538939870 /nfs/dbraw/zinc/93/98/70/538939870.db2.gz VJYMCXKUVZRKDL-SSDOTTSWSA-N 0 0 216.233 0.170 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(NC2CC2)n1 ZINC000057345957 178300275 /nfs/dbraw/zinc/30/02/75/178300275.db2.gz AXYYMVWYUHLEEI-UHFFFAOYSA-N 0 0 205.221 0.300 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(-c2cccnc2)n1 ZINC000045955654 178300589 /nfs/dbraw/zinc/30/05/89/178300589.db2.gz GMARHURQLLDAOX-UHFFFAOYSA-N 0 0 227.227 0.788 10 0 BCAERN Cc1cc2ncc3c(N)ncnc3n2n1 ZINC000049474020 178304271 /nfs/dbraw/zinc/30/42/71/178304271.db2.gz BLDWSWJYEYFVBD-UHFFFAOYSA-N 0 0 200.205 0.563 10 0 BCAERN Cc1cc2nnc(-c3nc(N)cs3)c(N)n2n1 ZINC000072461696 178304650 /nfs/dbraw/zinc/30/46/50/178304650.db2.gz XOXVUJQGGHCYET-UHFFFAOYSA-N 0 0 247.287 0.721 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)[C@@H]2O ZINC000220081908 343994416 /nfs/dbraw/zinc/99/44/16/343994416.db2.gz UGUKOAKUOOGHRT-XHNCKOQMSA-N 0 0 229.276 0.613 10 0 BCAERN Cc1cc2c3no[n+]([O-])c3ccc2nn1 ZINC000000163989 178293533 /nfs/dbraw/zinc/29/35/33/178293533.db2.gz MKUGOLLPGZDMOE-UHFFFAOYSA-N 0 0 202.173 0.713 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCCC[C@@H]2O)[nH]n1 ZINC000077161758 398253467 /nfs/dbraw/zinc/25/34/67/398253467.db2.gz HRJHQQOXNZZQKR-ONGXEEELSA-N 0 0 237.303 0.999 10 0 BCAERN Cc1ccc(-n2c(N)nc(N)nc2=O)cc1 ZINC000075627561 178346092 /nfs/dbraw/zinc/34/60/92/178346092.db2.gz LVTBHSVVLWXSGY-UHFFFAOYSA-N 0 0 217.232 0.100 10 0 BCAERN CCCCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000200369682 538948447 /nfs/dbraw/zinc/94/84/47/538948447.db2.gz QGNUFUJPQMRFTE-UHFFFAOYSA-N 0 0 210.233 0.899 10 0 BCAERN Cc1ccc(=O)n(C[C@@H](O)C(C)(C)C)n1 ZINC000061810929 178361526 /nfs/dbraw/zinc/36/15/26/178361526.db2.gz MRILUINLVVAWDH-SECBINFHSA-N 0 0 210.277 0.959 10 0 BCAERN COC(=O)c1cc(N)cn1CC[S@@](C)=O ZINC000400596250 538949722 /nfs/dbraw/zinc/94/97/22/538949722.db2.gz RINOLCYCEIVZNE-OAHLLOKOSA-N 0 0 230.289 0.235 10 0 BCAERN Nc1nc(Br)n(CCCCO)n1 ZINC000231802621 538952880 /nfs/dbraw/zinc/95/28/80/538952880.db2.gz GJRYHTQZWAEESX-UHFFFAOYSA-N 0 0 235.085 0.395 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)[C@H]1CC(F)(F)CN1 ZINC000381615600 398266712 /nfs/dbraw/zinc/26/67/12/398266712.db2.gz VEAIEQJGIARFHA-BWZBUEFSSA-N 0 0 218.247 0.898 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)[C@H]1CSCN1 ZINC000381617899 398266737 /nfs/dbraw/zinc/26/67/37/398266737.db2.gz WMLPWKZZPAYUTD-XHNCKOQMSA-N 0 0 230.333 0.069 10 0 BCAERN CCC(CC)N(CCO)c1ccc(CO)nn1 ZINC000042513030 168373491 /nfs/dbraw/zinc/37/34/91/168373491.db2.gz CTBOQDJVDCCDTG-UHFFFAOYSA-N 0 0 239.319 0.956 10 0 BCAERN CCC(CC)N(CCO)C(=O)c1c[nH]c(=O)[nH]1 ZINC000042509450 168374197 /nfs/dbraw/zinc/37/41/97/168374197.db2.gz WIXVLCNKUKHZHF-UHFFFAOYSA-N 0 0 241.291 0.326 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@H]2C(N)=O)cc1 ZINC000091780286 178394060 /nfs/dbraw/zinc/39/40/60/178394060.db2.gz RZNIWDWLWYMGDZ-NSHDSACASA-N 0 0 248.282 0.321 10 0 BCAERN Cn1ccc(-c2nc(N)nc(Cl)n2)n1 ZINC000231929701 538953591 /nfs/dbraw/zinc/95/35/91/538953591.db2.gz BGTUEUDRTQOCSL-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN CN1C(=O)c2ccc(N)cc2S1(=O)=O ZINC000034503307 538954550 /nfs/dbraw/zinc/95/45/50/538954550.db2.gz BTNFTHAQDYEURG-UHFFFAOYSA-N 0 0 212.230 0.043 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482968 346842309 /nfs/dbraw/zinc/84/23/09/346842309.db2.gz BWFYHSCMZRPBRL-IUCAKERBSA-N 0 0 228.292 0.498 10 0 BCAERN N[C@H]1CS(=O)(=O)c2c1cccc2F ZINC000035762795 538957977 /nfs/dbraw/zinc/95/79/77/538957977.db2.gz FTELSZVDTPDOIC-ZETCQYMHSA-N 0 0 201.222 0.613 10 0 BCAERN COCCCOCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000179791362 538956144 /nfs/dbraw/zinc/95/61/44/538956144.db2.gz CGHRXBKZJGWZNA-MNOVXSKESA-N 0 0 245.319 0.723 10 0 BCAERN C[C@H](C[NH+](C)C)n1cc(N)c(C(=O)[O-])n1 ZINC000713988414 538956150 /nfs/dbraw/zinc/95/61/50/538956150.db2.gz QJUUZUWEYXKWEE-ZCFIWIBFSA-N 0 0 212.253 0.286 10 0 BCAERN Nc1nnnn1Cc1ccc(Br)o1 ZINC000306648415 361837741 /nfs/dbraw/zinc/83/77/41/361837741.db2.gz DSIHQTZFWQTQPO-UHFFFAOYSA-N 0 0 244.052 0.659 10 0 BCAERN COC(=O)[C@@H](C)Oc1ncccc1[N+](=O)[O-] ZINC000143892212 342686785 /nfs/dbraw/zinc/68/67/85/342686785.db2.gz KYISOPJJLIEZES-ZCFIWIBFSA-N 0 0 226.188 0.930 10 0 BCAERN CCn1nccc1CN1CCCNC(=O)[C@@H]1C ZINC000189084633 346857670 /nfs/dbraw/zinc/85/76/70/346857670.db2.gz PCOBFYPFGNWLRK-JTQLQIEISA-N 0 0 236.319 0.613 10 0 BCAERN Cc1cc(C)nc(S[C@@H]2COC[C@H]2O)n1 ZINC000379826441 361848615 /nfs/dbraw/zinc/84/86/15/361848615.db2.gz WPSSSHIQSCFJTQ-RKDXNWHRSA-N 0 0 226.301 0.945 10 0 BCAERN COC(=O)c1cnc(C)c(O)c1C(=O)OC ZINC000001514327 342702156 /nfs/dbraw/zinc/70/21/56/342702156.db2.gz HKGQTRSBDGGXBS-UHFFFAOYSA-N 0 0 225.200 0.669 10 0 BCAERN COCCOc1cc2nc[nH]c(=O)c2cc1N ZINC000035383353 342746241 /nfs/dbraw/zinc/74/62/41/342746241.db2.gz DFAVRUDPFQPPMP-UHFFFAOYSA-N 0 0 235.243 0.531 10 0 BCAERN OCc1cnc(Sc2nncs2)nc1 ZINC000126834748 342726362 /nfs/dbraw/zinc/72/63/62/342726362.db2.gz IVULLXNJOHYHNV-UHFFFAOYSA-N 0 0 226.286 0.972 10 0 BCAERN COCc1nc(CN[C@H](C)[C@H]2CCCO2)no1 ZINC000183131339 538965812 /nfs/dbraw/zinc/96/58/12/538965812.db2.gz IEHZAEZIKRLBLD-RKDXNWHRSA-N 0 0 241.291 0.873 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)C1(O)CCC1 ZINC000184809953 538969514 /nfs/dbraw/zinc/96/95/14/538969514.db2.gz NAFFXNQUNZKTMR-NXEZZACHSA-N 0 0 227.304 0.569 10 0 BCAERN NC(=S)[C@@H]1CCCN1S(=O)(=O)C1CC1 ZINC000070909008 361878960 /nfs/dbraw/zinc/87/89/60/361878960.db2.gz UPTDOHKFTGRFLA-ZETCQYMHSA-N 0 0 234.346 0.229 10 0 BCAERN COc1cc2c(cc1OC)[C@H](CO)OC2=O ZINC000146697707 342771000 /nfs/dbraw/zinc/77/10/00/342771000.db2.gz IGRDZYZDGKBOQO-JTQLQIEISA-N 0 0 224.212 0.908 10 0 BCAERN CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)NC(=O)[C@@H]12 ZINC000147116133 342774197 /nfs/dbraw/zinc/77/41/97/342774197.db2.gz AVEUUBJOUHKJEX-RFOGZPIASA-N 0 0 207.229 0.240 10 0 BCAERN O=C(Cc1ccccc1)NN1CCOCC1 ZINC000006227616 342775435 /nfs/dbraw/zinc/77/54/35/342775435.db2.gz FTCYMURCGUTBOP-UHFFFAOYSA-N 0 0 220.272 0.593 10 0 BCAERN CN1C(=O)[N-]C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000006287752 342775728 /nfs/dbraw/zinc/77/57/28/342775728.db2.gz LCBXNZYEBQYNND-YWEYNIOJSA-N 0 0 246.222 0.938 10 0 BCAERN CCOC(=O)CC(CC(=O)OCC)OC ZINC000147600818 342777202 /nfs/dbraw/zinc/77/72/02/342777202.db2.gz KGTMWCWSBHHHAZ-UHFFFAOYSA-N 0 0 218.249 0.908 10 0 BCAERN CNC(=O)CC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000185728167 538970927 /nfs/dbraw/zinc/97/09/27/538970927.db2.gz PEKSRDHYYBQKMA-QMMMGPOBSA-N 0 0 224.260 0.901 10 0 BCAERN Nc1cc(CCO)nn1-c1ccccc1 ZINC000149527745 342794406 /nfs/dbraw/zinc/79/44/06/342794406.db2.gz PLJTUDPJRPLHIN-UHFFFAOYSA-N 0 0 203.245 0.989 10 0 BCAERN CC(C)(CO)CNc1csc(=O)[nH]1 ZINC000150026846 342795709 /nfs/dbraw/zinc/79/57/09/342795709.db2.gz ZHUDVNGRZLMZFD-UHFFFAOYSA-N 0 0 202.279 0.860 10 0 BCAERN O=S1(=O)O[C@@H]1CC(F)(F)C(F)F ZINC000150066408 342796153 /nfs/dbraw/zinc/79/61/53/342796153.db2.gz ORXDZHJMYDKSRY-REOHCLBHSA-N 0 0 208.132 0.963 10 0 BCAERN CC(C)[C@H](CO)NC(=O)[C@@H]1CCCO1 ZINC000032010002 342796385 /nfs/dbraw/zinc/79/63/85/342796385.db2.gz GFYNQOTVVCRPGG-IUCAKERBSA-N 0 0 201.266 0.299 10 0 BCAERN CSc1nc(N)nc(-c2cc[nH]n2)n1 ZINC000126991326 342810266 /nfs/dbraw/zinc/81/02/66/342810266.db2.gz MLBXGTKSYYFNCT-UHFFFAOYSA-N 0 0 208.250 0.566 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N(C)CCO ZINC000188300949 538978303 /nfs/dbraw/zinc/97/83/03/538978303.db2.gz OPQXQSJQPWJZTF-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN CC[C@@H]1CN(CC(F)(F)CN)CCO1 ZINC000379607177 538978902 /nfs/dbraw/zinc/97/89/02/538978902.db2.gz QZJPCVNCKIDDBD-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN CC1(C)CC[C@@H]1NC(=O)N[C@@H]1CCCNC1=O ZINC000336594275 342813118 /nfs/dbraw/zinc/81/31/18/342813118.db2.gz NGZWIDKXZBJKHV-BDAKNGLRSA-N 0 0 239.319 0.753 10 0 BCAERN Cc1cnc(N[C@H]2CCOC[C@H]2O)nc1 ZINC000624685509 342815953 /nfs/dbraw/zinc/81/59/53/342815953.db2.gz JPUYPWGPJFLAJO-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN CCc1cc(N[C@H]2CCOC[C@@H]2O)nc(C)n1 ZINC000624687379 342816360 /nfs/dbraw/zinc/81/63/60/342816360.db2.gz PXZWNYPMBSOWHU-QWRGUYRKSA-N 0 0 237.303 0.909 10 0 BCAERN CCc1ncnc(N[C@H]2CCOC[C@@H]2O)c1F ZINC000624688168 342817546 /nfs/dbraw/zinc/81/75/46/342817546.db2.gz UADNVLGDVOKPLA-IUCAKERBSA-N 0 0 241.266 0.740 10 0 BCAERN CSc1ccnc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624680889 342818782 /nfs/dbraw/zinc/81/87/82/342818782.db2.gz DZOWSKPEOCICOF-JGVFFNPUSA-N 0 0 241.316 0.760 10 0 BCAERN COc1cc(N[C@H]2CCOC[C@@H]2O)ncn1 ZINC000624682944 342819258 /nfs/dbraw/zinc/81/92/58/342819258.db2.gz HSKSUFALRRCBCK-YUMQZZPRSA-N 0 0 225.248 0.047 10 0 BCAERN Cc1cnc(N[C@H]2CCOC[C@H]2O)nc1C ZINC000624688635 342820234 /nfs/dbraw/zinc/82/02/34/342820234.db2.gz VHFYOYDARQFKRJ-VHSXEESVSA-N 0 0 223.276 0.655 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@](C)(O)C(=O)[O-])[C@@H](C)C1 ZINC000227070021 342806496 /nfs/dbraw/zinc/80/64/96/342806496.db2.gz NWGPKRXZEMOEHO-WCABBAIRSA-N 0 0 215.293 0.942 10 0 BCAERN CSc1nc(N)nc(-c2csnn2)n1 ZINC000126943003 342806666 /nfs/dbraw/zinc/80/66/66/342806666.db2.gz AABXQHFJDGOYLB-UHFFFAOYSA-N 0 0 226.290 0.694 10 0 BCAERN C[C@H](NC(=O)N1CC(CO)C1)[C@H]1CCCO1 ZINC000191112681 538991002 /nfs/dbraw/zinc/99/10/02/538991002.db2.gz XHUWEFIEHNJNAZ-WCBMZHEXSA-N 0 0 228.292 0.188 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCC(=O)N(C)C ZINC000191245743 538992020 /nfs/dbraw/zinc/99/20/20/538992020.db2.gz KVRIMYSOXCZQQS-RKDXNWHRSA-N 0 0 228.292 0.006 10 0 BCAERN Cc1nccc(C(=O)N2CCCNC(=O)[C@@H]2C)n1 ZINC000188888429 538979975 /nfs/dbraw/zinc/97/99/75/538979975.db2.gz VXWJTDIHFYSJFY-QMMMGPOBSA-N 0 0 248.286 0.136 10 0 BCAERN OCc1nnc(I)s1 ZINC000071052289 361937133 /nfs/dbraw/zinc/93/71/33/361937133.db2.gz PNKQXKSYEWGYOJ-UHFFFAOYSA-N 0 0 242.041 0.635 10 0 BCAERN O=S1(=O)CC(NCc2cc(F)cc(F)c2)C1 ZINC000379907985 538981593 /nfs/dbraw/zinc/98/15/93/538981593.db2.gz LCTWMKZFYPXPKU-UHFFFAOYSA-N 0 0 247.266 0.851 10 0 BCAERN Clc1nncn1C[C@H]1COCCO1 ZINC000071055792 361939543 /nfs/dbraw/zinc/93/95/43/361939543.db2.gz IRHMUFLNAUGCGY-LURJTMIESA-N 0 0 203.629 0.347 10 0 BCAERN CC(C)c1cc(NC(=O)[C@@H](C)NC(N)=O)n[nH]1 ZINC000134406021 342837899 /nfs/dbraw/zinc/83/78/99/342837899.db2.gz VDYYQMPGCRAWGR-ZCFIWIBFSA-N 0 0 239.279 0.528 10 0 BCAERN CCc1nc2n(n1)C[C@@H]([NH2+]C1CSC1)CC2 ZINC000381697241 539005758 /nfs/dbraw/zinc/00/57/58/539005758.db2.gz HUKFQIWBSYYTHJ-QMMMGPOBSA-N 0 0 238.360 0.860 10 0 BCAERN CC(=O)Nc1cccc([C@H](C)S(N)(=O)=O)c1 ZINC000050350473 539010871 /nfs/dbraw/zinc/01/08/71/539010871.db2.gz WYENOVJPOYKGAK-ZETCQYMHSA-N 0 0 242.300 0.995 10 0 BCAERN NN[C@H](C1CC1)[C@@H]1CCCCS1(=O)=O ZINC000097747941 342835946 /nfs/dbraw/zinc/83/59/46/342835946.db2.gz VWCYGGWAIWPPRK-DTWKUNHWSA-N 0 0 218.322 0.196 10 0 BCAERN Cn1ccc(NC2CCS(=O)CC2)n1 ZINC000042353621 361983603 /nfs/dbraw/zinc/98/36/03/361983603.db2.gz IULGHBRSVVDZEC-UHFFFAOYSA-N 0 0 213.306 0.743 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000634464332 361983736 /nfs/dbraw/zinc/98/37/36/361983736.db2.gz HYSMPTDIHLJQET-GWOFURMSSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1nn([C@H](C)[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000710720139 539028019 /nfs/dbraw/zinc/02/80/19/539028019.db2.gz TXUCERRCDCAMCY-IYSWYEEDSA-N 0 0 217.656 0.818 10 0 BCAERN CC(C)c1nccn1[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000710719141 539028207 /nfs/dbraw/zinc/02/82/07/539028207.db2.gz OCOAETIZSXUMNT-SFYZADRCSA-N 0 0 211.265 0.979 10 0 BCAERN CON(C)C(=O)[C@@H]1C[C@@H]1c1cncnc1 ZINC000238344596 259325463 /nfs/dbraw/zinc/32/54/63/259325463.db2.gz STGYWBOEIKXJEP-RKDXNWHRSA-N 0 0 207.233 0.600 10 0 BCAERN CC1(C)CC[NH+](CC[C@H]([NH3+])C(=O)[O-])CC1 ZINC000062533062 539016542 /nfs/dbraw/zinc/01/65/42/539016542.db2.gz IQUZKOVOPQUDDB-VIFPVBQESA-N 0 0 214.309 0.910 10 0 BCAERN O=C1NCC[C@H]1NCc1ccccc1F ZINC000389847642 539017781 /nfs/dbraw/zinc/01/77/81/539017781.db2.gz PYIUOHMIZYOGQR-SNVBAGLBSA-N 0 0 208.236 0.804 10 0 BCAERN O=C1CCC[C@@H]1[C@H]1CCS(=O)(=O)C1 ZINC000042397417 361995862 /nfs/dbraw/zinc/99/58/62/361995862.db2.gz ZTMATWQIDOETBJ-JGVFFNPUSA-N 0 0 202.275 0.790 10 0 BCAERN Cc1cnn([C@H]2CCS(=O)(=O)C2)c1N ZINC000042413657 361998480 /nfs/dbraw/zinc/99/84/80/361998480.db2.gz XLBCBKIMTVZHEA-ZETCQYMHSA-N 0 0 215.278 0.133 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@H]1CO ZINC000042434429 362000394 /nfs/dbraw/zinc/00/03/94/362000394.db2.gz DXLDGKQAENTALA-QMMMGPOBSA-N 0 0 207.295 0.181 10 0 BCAERN CCc1cnc(NC(=O)[C@H]2CNC(=O)C2)s1 ZINC000173057077 346867736 /nfs/dbraw/zinc/86/77/36/346867736.db2.gz GHYJNHRDBFTMEG-ZCFIWIBFSA-N 0 0 239.300 0.780 10 0 BCAERN C[C@H](C[N@@H+]1CCOCC1(C)C)C(=O)[O-] ZINC000042462467 362001602 /nfs/dbraw/zinc/00/16/02/362001602.db2.gz VFCRCOXDRBCHLH-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@@H](O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012506375 342853014 /nfs/dbraw/zinc/85/30/14/342853014.db2.gz RCZASCNQAWNNQR-MRVPVSSYSA-N 0 0 229.301 0.990 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@@H](N)C(=O)OCC ZINC000233303552 342853946 /nfs/dbraw/zinc/85/39/46/342853946.db2.gz GLAMQAYRUXMKLI-HRDYMLBCSA-N 0 0 228.292 0.182 10 0 BCAERN CNC(=O)CNC1=N[C@H](C)C[C@@H](C)S1 ZINC000164965547 342860837 /nfs/dbraw/zinc/86/08/37/342860837.db2.gz SRGUCEIPNOAHIC-RNFRBKRXSA-N 0 0 215.322 0.592 10 0 BCAERN CN(C)Cc1nc2c(c(N)n1)CSC2 ZINC000134716602 342878628 /nfs/dbraw/zinc/87/86/28/342878628.db2.gz JIDKKYCWFXIIJY-UHFFFAOYSA-N 0 0 210.306 0.867 10 0 BCAERN O=C1CSC[C@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000134563960 342868269 /nfs/dbraw/zinc/86/82/69/342868269.db2.gz IZFNYHGMGGWFSQ-RQJHMYQMSA-N 0 0 220.315 0.353 10 0 BCAERN CC[C@H](NC(=O)N(CC)CC)C(N)=O ZINC000382148313 398307755 /nfs/dbraw/zinc/30/77/55/398307755.db2.gz CWNJHQYCCZOKOO-ZETCQYMHSA-N 0 0 201.270 0.302 10 0 BCAERN NNC(=S)N[C@@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@@H]21 ZINC000013703830 342870761 /nfs/dbraw/zinc/87/07/61/342870761.db2.gz HUHDKKPZGINFRA-JDDHQFAOSA-N 0 0 223.345 0.925 10 0 BCAERN CSc1nc2nc(=O)n(C)c(=O)c-2c[nH]1 ZINC000308784339 342871411 /nfs/dbraw/zinc/87/14/11/342871411.db2.gz FAWGBUJBCRCMBH-UHFFFAOYSA-N 0 0 224.245 0.151 10 0 in-vitro BCAERN C[C@H]1OCC[C@H]1N1C(=S)N=NC1N ZINC000134596044 342872687 /nfs/dbraw/zinc/87/26/87/342872687.db2.gz HQCQHZVXQLKQHP-RFZPGFLSSA-N 0 0 200.267 0.499 10 0 BCAERN O[C@H]1CSC[C@@H]1CCN1CCOCC1 ZINC000134677242 342876150 /nfs/dbraw/zinc/87/61/50/342876150.db2.gz OXZYNRHLOWGUEV-UWVGGRQHSA-N 0 0 217.334 0.433 10 0 BCAERN CN(C)c1ccc(/C=C(\[NH3+])C(=O)[O-])cn1 ZINC000308929499 342877270 /nfs/dbraw/zinc/87/72/70/342877270.db2.gz NGOAGYSANSSRSJ-YVMONPNESA-N 0 0 207.233 0.532 10 0 BCAERN CC(C)(C)ON[C@@H]1CCS(=O)(=O)C1 ZINC000134488918 342858945 /nfs/dbraw/zinc/85/89/45/342858945.db2.gz FMNZUXHYYUEATR-SSDOTTSWSA-N 0 0 207.295 0.493 10 0 BCAERN COc1c(Cl)ncnc1NCC(N)=O ZINC000134736669 342881015 /nfs/dbraw/zinc/88/10/15/342881015.db2.gz AAFOUQXNPZUDKM-UHFFFAOYSA-N 0 0 216.628 0.036 10 0 BCAERN COCc1nc2c(c(NN)n1)CSC2 ZINC000134747875 342881454 /nfs/dbraw/zinc/88/14/54/342881454.db2.gz LCAKXWQSPNJKDF-UHFFFAOYSA-N 0 0 212.278 0.655 10 0 BCAERN COCc1noc([C@H]2CSCC2=O)n1 ZINC000134761140 342883611 /nfs/dbraw/zinc/88/36/11/342883611.db2.gz AJWJNXFFZWCRLH-YFKPBYRVSA-N 0 0 214.246 0.616 10 0 BCAERN CC(C)(CCO)SC[C@@H]([NH3+])C(=O)[O-] ZINC000015214858 342893542 /nfs/dbraw/zinc/89/35/42/342893542.db2.gz IFERABFGYYJODC-ZCFIWIBFSA-N 0 0 207.295 0.293 10 0 BCAERN Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1 ZINC000016051807 342905201 /nfs/dbraw/zinc/90/52/01/342905201.db2.gz VQSMWFVKBKMHTO-UHFFFAOYSA-N 0 0 201.189 0.382 10 0 in-vivo BCAERN C[C@@H]1SCC[C@@H]1Nc1nnc(N)o1 ZINC000306489901 398324475 /nfs/dbraw/zinc/32/44/75/398324475.db2.gz MCBHMFDEJQCQJF-WHFBIAKZSA-N 0 0 200.267 0.958 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](O)C[N@@H+](Cc2ccccc2)C1 ZINC000116177773 342922063 /nfs/dbraw/zinc/92/20/63/342922063.db2.gz KAGQKUPTQWTGOJ-NWDGAFQWSA-N 0 0 235.283 0.954 10 0 BCAERN COc1cc(N)ccc1N1CC[C@@H](O)C1 ZINC000090527536 346872902 /nfs/dbraw/zinc/87/29/02/346872902.db2.gz AECWOIDYMNMPCP-SECBINFHSA-N 0 0 208.261 0.848 10 0 BCAERN C[C@@H]1NCN(C[C@H]2CCSC2)C1=O ZINC000228628630 398325357 /nfs/dbraw/zinc/32/53/57/398325357.db2.gz BJXVYGAVVGIVJR-JGVFFNPUSA-N 0 0 200.307 0.517 10 0 BCAERN C[C@@H]1C(=O)NCC(=O)N1C/C=C/Cl ZINC000235603047 344010641 /nfs/dbraw/zinc/01/06/41/344010641.db2.gz UEALLTLBPMWZAM-YRFDSLTASA-N 0 0 202.641 0.086 10 0 BCAERN CN(C)S(=O)(=O)NCC(F)(F)C(F)F ZINC000308589883 346885946 /nfs/dbraw/zinc/88/59/46/346885946.db2.gz URXWAHCYEMCXOX-UHFFFAOYSA-N 0 0 238.206 0.283 10 0 BCAERN C[C@@H]1C[C@H]([N@H+](C)C(C)(C)C(=O)[O-])CN1C ZINC000127830617 398332658 /nfs/dbraw/zinc/33/26/58/398332658.db2.gz FLTZGGOJPWXDDC-BDAKNGLRSA-N 0 0 214.309 0.874 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)C(C)(C)C ZINC000112250430 346888064 /nfs/dbraw/zinc/88/80/64/346888064.db2.gz WHOBDHGXGJHPEG-HTQZYQBOSA-N 0 0 212.293 0.673 10 0 BCAERN Nc1ccccc1-c1n[nH]c(Cn2cncn2)n1 ZINC000040175762 342959897 /nfs/dbraw/zinc/95/98/97/342959897.db2.gz NVYLTPWIMTXICC-UHFFFAOYSA-N 0 0 241.258 0.694 10 0 BCAERN Ic1ccc2nnnn2n1 ZINC000167715645 346904584 /nfs/dbraw/zinc/90/45/84/346904584.db2.gz WGIDXWCPHFJCBD-UHFFFAOYSA-N 0 0 246.999 0.124 10 0 BCAERN CC(C)[C@H](NC(=O)c1ccc(N)cc1)C(N)=O ZINC000108260304 187208378 /nfs/dbraw/zinc/20/83/78/187208378.db2.gz SMWQGBQNIJIZNZ-JTQLQIEISA-N 0 0 235.287 0.509 10 0 BCAERN OC[C@H](O)CNc1cc(Cl)nnc1Cl ZINC000127200235 344019961 /nfs/dbraw/zinc/01/99/61/344019961.db2.gz OMHVDTCLBUASKT-SCSAIBSYSA-N 0 0 238.074 0.549 10 0 BCAERN CC[C@H](C)N(CC)C(=O)[C@@H]1CNC(=O)C1 ZINC000134915461 342991394 /nfs/dbraw/zinc/99/13/94/342991394.db2.gz KYWIMRYEPMPUFG-IUCAKERBSA-N 0 0 212.293 0.770 10 0 BCAERN COC(=O)[C@H](NC(=O)c1ccccc1)OC ZINC000036439191 342999965 /nfs/dbraw/zinc/99/99/65/342999965.db2.gz BTPLQRUPGWLEPL-SNVBAGLBSA-N 0 0 223.228 0.562 10 0 BCAERN COC(=O)[C@@H](NC(=O)c1ccccc1)OC ZINC000036439190 343000019 /nfs/dbraw/zinc/00/00/19/343000019.db2.gz BTPLQRUPGWLEPL-JTQLQIEISA-N 0 0 223.228 0.562 10 0 BCAERN CC(C)(C)OC(=O)N1CCN(CO)CC1 ZINC000021298735 343009462 /nfs/dbraw/zinc/00/94/62/343009462.db2.gz KGDIQRWPVTZLHI-UHFFFAOYSA-N 0 0 216.281 0.489 10 0 BCAERN Cn1cc(C(=O)[C@H]2CCS(=O)(=O)C2)cn1 ZINC000043299548 343041198 /nfs/dbraw/zinc/04/11/98/343041198.db2.gz ILYAGRQDKDZEIV-ZETCQYMHSA-N 0 0 228.273 0.038 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000223964441 259344630 /nfs/dbraw/zinc/34/46/30/259344630.db2.gz GOCXQMDWBRARDB-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCC[C@H]2O)[C@H]1C(=O)[O-] ZINC000299905953 349790102 /nfs/dbraw/zinc/79/01/02/349790102.db2.gz DOUBSJRRINNAMS-ZYUZMQFOSA-N 0 0 213.277 0.695 10 0 BCAERN CC(C)C[C@@H](O)[C@@H]1CCS(=O)(=O)C1 ZINC000043303860 343043825 /nfs/dbraw/zinc/04/38/25/343043825.db2.gz ADSRXQUJPDHLNR-RKDXNWHRSA-N 0 0 206.307 0.828 10 0 BCAERN COC[C@H](C)C(=O)NC[C@H](O)COCC(C)C ZINC000176344127 536827683 /nfs/dbraw/zinc/82/76/83/536827683.db2.gz LKACLUZLLKNWGL-QWRGUYRKSA-N 0 0 247.335 0.419 10 0 BCAERN Cc1nn(C)c(C)c1/C=C/C(=O)N1CCOCC1 ZINC000023975755 343068117 /nfs/dbraw/zinc/06/81/17/343068117.db2.gz XOPHWKYEUWSNMJ-SNAWJCMRSA-N 0 0 249.314 0.909 10 0 BCAERN O=C([O-])C[N@@H+]1CC[C@H](NC(=O)C2CCC2)C1 ZINC000390186999 343078854 /nfs/dbraw/zinc/07/88/54/343078854.db2.gz MAEQNXPWOCNWQD-VIFPVBQESA-N 0 0 226.276 0.062 10 0 BCAERN CNc1cnn(C)c(=O)c1-c1ccncc1 ZINC000584881204 343082045 /nfs/dbraw/zinc/08/20/45/343082045.db2.gz YPQKDYWFTDSULY-UHFFFAOYSA-N 0 0 216.244 0.884 10 0 BCAERN CNC(=O)c1ccc(Cn2cc(N)cn2)o1 ZINC000040539001 187230859 /nfs/dbraw/zinc/23/08/59/187230859.db2.gz URUYUPFJZXQMRK-UHFFFAOYSA-N 0 0 220.232 0.466 10 0 BCAERN CC(=O)CCN1CCO[C@@H](Cn2cccn2)C1 ZINC000106194044 259349382 /nfs/dbraw/zinc/34/93/82/259349382.db2.gz UGCCXRDBWXNTOY-GFCCVEGCSA-N 0 0 237.303 0.563 10 0 BCAERN O=c1ccc(Cl)nn1CCN1CCOCC1 ZINC000141163733 343090501 /nfs/dbraw/zinc/09/05/01/343090501.db2.gz PITGZQYTDJGAKY-UHFFFAOYSA-N 0 0 243.694 0.229 10 0 BCAERN COC(=O)[C@@](N)(c1cccn1C)C(F)(F)F ZINC000043464776 343076680 /nfs/dbraw/zinc/07/66/80/343076680.db2.gz DNWANWVOESUSPM-QMMMGPOBSA-N 0 0 236.193 0.914 10 0 BCAERN C[NH+](C)C[C@H](O)CC1(C(=O)[O-])CCCC1 ZINC000309064813 343077405 /nfs/dbraw/zinc/07/74/05/343077405.db2.gz YPLGAJIANUTLEV-SECBINFHSA-N 0 0 215.293 0.944 10 0 BCAERN CC(=O)CCN1CCO[C@H](Cn2cccn2)C1 ZINC000106194041 259349426 /nfs/dbraw/zinc/34/94/26/259349426.db2.gz UGCCXRDBWXNTOY-LBPRGKRZSA-N 0 0 237.303 0.563 10 0 BCAERN O=C([O-])c1ccc(N2CC[NH2+]CC2)cc1O ZINC000072266158 343110749 /nfs/dbraw/zinc/11/07/49/343110749.db2.gz YVFQBLJLBDEBDA-UHFFFAOYSA-N 0 0 222.244 0.500 10 0 BCAERN Nc1ccc([C@@H]2C[NH2+]CCN2C(=O)[O-])cn1 ZINC000142379561 343107763 /nfs/dbraw/zinc/10/77/63/343107763.db2.gz NQWBBOOYWHDODK-QMMMGPOBSA-N 0 0 222.248 0.288 10 0 BCAERN C[C@H](NC(=O)c1cccc(=O)[nH]1)C1CC1 ZINC000227878155 136270599 /nfs/dbraw/zinc/27/05/99/136270599.db2.gz RPGVTBGZGYUAFZ-ZETCQYMHSA-N 0 0 206.245 0.903 10 0 BCAERN NC(=O)[C@H]1CCCN1c1nccnc1Cl ZINC000043537536 343132440 /nfs/dbraw/zinc/13/24/40/343132440.db2.gz HLUOQYLGBDGYOP-ZCFIWIBFSA-N 0 0 226.667 0.584 10 0 BCAERN C[C@H](Nc1nccnc1Cl)C(N)=O ZINC000043537766 343132946 /nfs/dbraw/zinc/13/29/46/343132946.db2.gz AFRTYFPSKIFCAI-BYPYZUCNSA-N 0 0 200.629 0.416 10 0 BCAERN [NH3+][C@@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000034142049 343142174 /nfs/dbraw/zinc/14/21/74/343142174.db2.gz YLRIJQHXHLYYBA-VIFPVBQESA-N 0 0 224.216 0.939 10 0 BCAERN Nc1nc2c(c(Cl)n1)[C@@H](CO)CN2 ZINC000165561284 343177991 /nfs/dbraw/zinc/17/79/91/343177991.db2.gz AUXXUBFWDQZPBF-GSVOUGTGSA-N 0 0 200.629 0.214 10 0 BCAERN CC(C)CNC(=O)CN(C)c1ccc(N)cn1 ZINC000077372912 187242285 /nfs/dbraw/zinc/24/22/85/187242285.db2.gz CAHJVBQDNWMEEH-UHFFFAOYSA-N 0 0 236.319 0.872 10 0 BCAERN CNC(=O)c1ccc(N)c(O[C@@H]2CCOC2)c1 ZINC000090505250 187243228 /nfs/dbraw/zinc/24/32/28/187243228.db2.gz BMRNSTXLBXIPGZ-SECBINFHSA-N 0 0 236.271 0.796 10 0 BCAERN COC(C)(C)CNC(=O)c1cc(N)n[nH]1 ZINC000158888860 343201614 /nfs/dbraw/zinc/20/16/14/343201614.db2.gz NHIHVCNKFMGUOV-UHFFFAOYSA-N 0 0 212.253 0.147 10 0 BCAERN NS(=O)(=O)c1nc2c(s1)CCCC2 ZINC000138906665 343250588 /nfs/dbraw/zinc/25/05/88/343250588.db2.gz KOKZZIOOSTUTHW-UHFFFAOYSA-N 0 0 218.303 0.669 10 0 BCAERN C[C@@H]1[C@H](C(N)=O)C(=O)OC12CCCCC2 ZINC000238453429 343257216 /nfs/dbraw/zinc/25/72/16/343257216.db2.gz JVHAXENLFFMZJO-HTQZYQBOSA-N 0 0 211.261 0.984 10 0 BCAERN CS(=O)(=O)Nc1cc(N)cc(O)c1 ZINC000095712549 136288961 /nfs/dbraw/zinc/28/89/61/136288961.db2.gz OGLKCDRSZMBMEM-UHFFFAOYSA-N 0 0 202.235 0.346 10 0 BCAERN CC(=O)c1ccc(NS(N)(=O)=O)cc1 ZINC000019484554 187252604 /nfs/dbraw/zinc/25/26/04/187252604.db2.gz GNZJSKKHEVXVIV-UHFFFAOYSA-N 0 0 214.246 0.505 10 0 BCAERN Nc1nc2ccc([C@@H]([NH3+])C(=O)[O-])cc2s1 ZINC000034162159 343265724 /nfs/dbraw/zinc/26/57/24/343265724.db2.gz QENOSBWAVWQODO-SSDOTTSWSA-N 0 0 223.257 0.963 10 0 BCAERN COC(=O)c1c(Cl)cccc1S(N)(=O)=O ZINC000034259289 343267623 /nfs/dbraw/zinc/26/76/23/343267623.db2.gz ZRYDQFHTHDZUOI-UHFFFAOYSA-N 0 0 249.675 0.774 10 0 BCAERN COc1cc([C@H](CO)NO)cc(OC)c1O ZINC000309363764 343333173 /nfs/dbraw/zinc/33/31/73/343333173.db2.gz NCHNBOQOUXTBPE-ZETCQYMHSA-N 0 0 229.232 0.422 10 0 BCAERN COC(=O)CCC(=O)CP(=O)(OC)OC ZINC000038351475 343374282 /nfs/dbraw/zinc/37/42/82/343374282.db2.gz XCOCGEMNJCYIAU-UHFFFAOYSA-N 0 0 238.176 0.995 10 0 BCAERN C[C@@H]1CCC[N@H+](C[C@@H](N)C(=O)[O-])CC1 ZINC000216827321 343378388 /nfs/dbraw/zinc/37/83/88/343378388.db2.gz GMYJSMBYNZYDEP-RKDXNWHRSA-N 0 0 200.282 0.520 10 0 BCAERN Cc1ccc(CNC(=O)C[NH2+]CC(=O)[O-])cc1 ZINC000035385269 187258397 /nfs/dbraw/zinc/25/83/97/187258397.db2.gz BPLHAYPTENHZFJ-UHFFFAOYSA-N 0 0 236.271 0.285 10 0 BCAERN C1CO[C@H](c2nnc3n2NCCS3)C1 ZINC000036153577 187259195 /nfs/dbraw/zinc/25/91/95/187259195.db2.gz DLASOUORFYBNBZ-LURJTMIESA-N 0 0 212.278 0.779 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N(CCO)C(C)C ZINC000036792749 187259382 /nfs/dbraw/zinc/25/93/82/187259382.db2.gz UFECVNUCWPGHFC-UHFFFAOYSA-N 0 0 239.319 0.798 10 0 BCAERN COc1cc(N)ccc1S(=O)(=O)NC(C)C ZINC000037054463 187259538 /nfs/dbraw/zinc/25/95/38/187259538.db2.gz XOMGDOLICYFBIN-UHFFFAOYSA-N 0 0 244.316 0.964 10 0 BCAERN COc1ccc(CCNC(=S)NN)cc1 ZINC000034940181 187257530 /nfs/dbraw/zinc/25/75/30/187257530.db2.gz CUZUCYFFXZTNRM-UHFFFAOYSA-N 0 0 225.317 0.576 10 0 BCAERN CCOc1cc(C)nc(S(C)(=O)=O)n1 ZINC000039100241 343383452 /nfs/dbraw/zinc/38/34/52/343383452.db2.gz PAHDPHYHMVHWJV-UHFFFAOYSA-N 0 0 216.262 0.587 10 0 BCAERN CCOc1ccc(-n2cnnn2)cc1C=O ZINC000039100487 343383532 /nfs/dbraw/zinc/38/35/32/343383532.db2.gz PVPHLBRYORUEBF-UHFFFAOYSA-N 0 0 218.216 0.874 10 0 BCAERN O=C1Cc2cccnc2N1N1CCOCC1 ZINC000039119299 343385440 /nfs/dbraw/zinc/38/54/40/343385440.db2.gz JEJCKIHLZGXOAI-UHFFFAOYSA-N 0 0 219.244 0.218 10 0 BCAERN C[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1 ZINC000039233907 343387316 /nfs/dbraw/zinc/38/73/16/343387316.db2.gz BIVHIDUIIIYYKK-REHQUHHLSA-N 0 0 224.260 0.187 10 0 BCAERN Nc1ccc2nc(N3CCOCC3)nn2c1 ZINC000221214256 343393066 /nfs/dbraw/zinc/39/30/66/343393066.db2.gz BYLVTUZNOROVKZ-UHFFFAOYSA-N 0 0 219.248 0.148 10 0 BCAERN CC(=O)CC(=O)N(CCO)Cc1ccccc1 ZINC000037839296 187260833 /nfs/dbraw/zinc/26/08/33/187260833.db2.gz QSUVLORCCFZSGA-UHFFFAOYSA-N 0 0 235.283 0.987 10 0 BCAERN CC(C)C[C@H](CNC(=O)/C=C/C(=O)[O-])[NH+](C)C ZINC000037792572 187260862 /nfs/dbraw/zinc/26/08/62/187260862.db2.gz ZGESYJCCJIGXFJ-BRAIEQGRSA-N 0 0 242.319 0.720 10 0 BCAERN Clc1nnc(Cl)c(OC2COC2)n1 ZINC000165473980 343434433 /nfs/dbraw/zinc/43/44/33/343434433.db2.gz VWCYEDVUEGXJHH-UHFFFAOYSA-N 0 0 222.031 0.956 10 0 BCAERN O=C(c1cnccn1)N1CCC[C@@H]1CO ZINC000042433541 343437066 /nfs/dbraw/zinc/43/70/66/343437066.db2.gz OATXBEQCWVFGJL-MRVPVSSYSA-N 0 0 207.233 0.074 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N1CCO[C@H](CO)C1 ZINC000351873998 136371160 /nfs/dbraw/zinc/37/11/60/136371160.db2.gz ZDQGLLCVEGUFFR-WDEREUQCSA-N 0 0 245.319 0.267 10 0 BCAERN Cc1nccc(CN[C@@H]2CCCNC2=O)n1 ZINC000054790902 136373084 /nfs/dbraw/zinc/37/30/84/136373084.db2.gz UPTKTTMBPDHXCS-SNVBAGLBSA-N 0 0 220.276 0.153 10 0 BCAERN Cc1nc(CC2=N[C@H](C)C(=O)N2)cs1 ZINC000235674268 344033781 /nfs/dbraw/zinc/03/37/81/344033781.db2.gz ATTRCTLYQAKQJR-RXMQYKEDSA-N 0 0 209.274 0.911 10 0 BCAERN CC(=O)[C@@H]1CCCCCN1S(N)(=O)=O ZINC000616623164 343524246 /nfs/dbraw/zinc/52/42/46/343524246.db2.gz JOJHZXIYPZHQCI-QMMMGPOBSA-N 0 0 220.294 0.024 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccncn1 ZINC000616633239 343528374 /nfs/dbraw/zinc/52/83/74/343528374.db2.gz NCCUOODPTCIKDO-SECBINFHSA-N 0 0 227.289 0.573 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1ccno1 ZINC000616642055 343529647 /nfs/dbraw/zinc/52/96/47/343529647.db2.gz CJIKLRUAGIVJJH-ZETCQYMHSA-N 0 0 232.261 0.008 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1ncco1 ZINC000616649095 343531065 /nfs/dbraw/zinc/53/10/65/343531065.db2.gz QWJOJALRCHGOSY-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1c1cn[nH]n1 ZINC000616656247 343532074 /nfs/dbraw/zinc/53/20/74/343532074.db2.gz DBIGSXMPJTZZKF-VIFPVBQESA-N 0 0 240.263 0.725 10 0 BCAERN CCOC(=O)N1CCOC[C@H](n2ccnc2)C1 ZINC000616659263 343532441 /nfs/dbraw/zinc/53/24/41/343532441.db2.gz PFTBMNXQKLUSID-SNVBAGLBSA-N 0 0 239.275 0.913 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cc[nH]n2)CC1 ZINC000616664877 343533585 /nfs/dbraw/zinc/53/35/85/343533585.db2.gz CZAWPUDLSWRNSN-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCO[C@H](n2ccnc2)CC1 ZINC000616666649 343533771 /nfs/dbraw/zinc/53/37/71/343533771.db2.gz PBDIFFPBBHGNOY-QMMMGPOBSA-N 0 0 210.237 0.183 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](OC)C1 ZINC000616662246 343533831 /nfs/dbraw/zinc/53/38/31/343533831.db2.gz ZMOJGUKUALTZDN-QMMMGPOBSA-N 0 0 203.238 0.490 10 0 BCAERN CN1C[C@@H](S(C)(=O)=O)Nc2ccccc21 ZINC000616686901 343537004 /nfs/dbraw/zinc/53/70/04/343537004.db2.gz UZOOJNBSSIIFDN-SNVBAGLBSA-N 0 0 226.301 0.919 10 0 BCAERN [NH3+]C[C@@H]1CN(C(=O)[O-])c2ccccc2N1 ZINC000616683798 343537851 /nfs/dbraw/zinc/53/78/51/343537851.db2.gz DGVYPDBGVQOVMC-SSDOTTSWSA-N 0 0 207.233 0.924 10 0 BCAERN CNc1ncnc(N)c1Br ZINC000234518731 343571917 /nfs/dbraw/zinc/57/19/17/343571917.db2.gz KXZUEDPBLWWLBZ-UHFFFAOYSA-N 0 0 203.043 0.863 10 0 BCAERN COc1cc(N)ccc1NC(=O)C[S@](C)=O ZINC000040971982 187264128 /nfs/dbraw/zinc/26/41/28/187264128.db2.gz QPBSANANNVGHGB-MRXNPFEDSA-N 0 0 242.300 0.594 10 0 BCAERN Cc1ccc(OCC(=O)NC(N)=O)c(N)c1 ZINC000041045823 187264079 /nfs/dbraw/zinc/26/40/79/187264079.db2.gz HBEUEGYZDLVNJW-UHFFFAOYSA-N 0 0 223.232 0.151 10 0 BCAERN CCc1c(N)n2nc(C)c(C)c2[nH]c1=O ZINC000712012707 537783891 /nfs/dbraw/zinc/78/38/91/537783891.db2.gz SKEFHLKZYUXYLM-UHFFFAOYSA-N 0 0 206.249 0.784 10 0 BCAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCC(C)C ZINC000048090122 343570702 /nfs/dbraw/zinc/57/07/02/343570702.db2.gz SHMJYCJEDHEYIG-BDAKNGLRSA-N 0 0 229.324 0.842 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCOC[C@@H]1O)c1ccccn1 ZINC000624236977 343583708 /nfs/dbraw/zinc/58/37/08/343583708.db2.gz NLQJKUJMZDBQFV-WCQGTBRESA-N 0 0 222.288 0.882 10 0 BCAERN CNc1snc(N)c1S(C)(=O)=O ZINC000234546842 343592281 /nfs/dbraw/zinc/59/22/81/343592281.db2.gz ABRRJUBYQKCYII-UHFFFAOYSA-N 0 0 207.280 0.171 10 0 BCAERN O=C(N=S1(=O)CCNCC1)C1CCC1 ZINC000712134897 537784675 /nfs/dbraw/zinc/78/46/75/537784675.db2.gz FCNURVWLFXAHST-UHFFFAOYSA-N 0 0 216.306 0.384 10 0 BCAERN CC(=O)[N-]c1[o+]nn(C(C)C)c1C(C)=O ZINC000083251537 187266994 /nfs/dbraw/zinc/26/69/94/187266994.db2.gz XKTGOSFCMUMICN-UHFFFAOYSA-O 0 0 212.229 0.704 10 0 BCAERN NS(=O)(=O)C[C@H]1CCC2(CCC2)O1 ZINC000712461739 537786646 /nfs/dbraw/zinc/78/66/46/537786646.db2.gz FMFRYQYYMQEEES-SSDOTTSWSA-N 0 0 205.279 0.377 10 0 BCAERN CNc1ncnc(NCCO)c1Br ZINC000234524387 343580661 /nfs/dbraw/zinc/58/06/61/343580661.db2.gz GALZRKRWUSFPIP-UHFFFAOYSA-N 0 0 247.096 0.685 10 0 BCAERN COCCN1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@@H]1C ZINC000247258040 343616675 /nfs/dbraw/zinc/61/66/75/343616675.db2.gz YGKUQOQXGYZNND-GRYCIOLGSA-N 0 0 240.347 0.822 10 0 BCAERN COC(=O)Cc1cc(OC)cc(N)c1N ZINC000168722079 343620119 /nfs/dbraw/zinc/62/01/19/343620119.db2.gz VHFWZQDUCACECN-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)Cc1nn2c(nc(C)cc2=O)s1 ZINC000049474029 343599428 /nfs/dbraw/zinc/59/94/28/343599428.db2.gz UZJVRVNIZZMKFB-UHFFFAOYSA-N 0 0 239.256 0.175 10 0 BCAERN O=C(CN1CCC(O)CC1)c1ccco1 ZINC000049537518 343601340 /nfs/dbraw/zinc/60/13/40/343601340.db2.gz AGJJHYXNDDVXTE-UHFFFAOYSA-N 0 0 209.245 0.919 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000282166201 187343201 /nfs/dbraw/zinc/34/32/01/187343201.db2.gz QMECHYGNAQSUGP-DTWKUNHWSA-N 0 0 210.277 0.736 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CC(CO)C1 ZINC000190366164 537792825 /nfs/dbraw/zinc/79/28/25/537792825.db2.gz XFUBPPHBHNXGEZ-MRVPVSSYSA-N 0 0 200.282 0.665 10 0 BCAERN Cn1ccc(C(=O)CN2CCCC2=O)c1 ZINC000050127627 343609812 /nfs/dbraw/zinc/60/98/12/343609812.db2.gz VGSUEBGOABDWTI-UHFFFAOYSA-N 0 0 206.245 0.830 10 0 BCAERN COc1ccc([C@H](O)C[C@H](O)CO)cc1 ZINC000196984615 343638089 /nfs/dbraw/zinc/63/80/89/343638089.db2.gz KLJRZHISEHAYSL-GXSJLCMTSA-N 0 0 212.245 0.472 10 0 BCAERN O=C(N1CCSCC1)N1CCC(O)CC1 ZINC000335866538 344035851 /nfs/dbraw/zinc/03/58/51/344035851.db2.gz NAZUMRWGRUHPLL-UHFFFAOYSA-N 0 0 230.333 0.612 10 0 BCAERN NC(=O)NCc1ccc(C(N)=S)cc1 ZINC000051667307 343627485 /nfs/dbraw/zinc/62/74/85/343627485.db2.gz KLHLPNNZLOMLFV-UHFFFAOYSA-N 0 0 209.274 0.489 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCCc1cn[nH]c1 ZINC000379800462 343629130 /nfs/dbraw/zinc/62/91/30/343629130.db2.gz SDFCOMKVHFXFSN-SCZZXKLOSA-N 0 0 223.276 0.493 10 0 BCAERN Cn1nc(Br)c2cnc(N)nc21 ZINC000166540158 343675585 /nfs/dbraw/zinc/67/55/85/343675585.db2.gz KLPIXDZOKPAZKO-UHFFFAOYSA-N 0 0 228.053 0.708 10 0 BCAERN [NH3+][C@@H](C[C@H]1CNc2cc(O)ccc21)C(=O)[O-] ZINC000514277647 343652340 /nfs/dbraw/zinc/65/23/40/343652340.db2.gz KERQRCTVTGMWHX-RCOVLWMOSA-N 0 0 222.244 0.703 10 0 BCAERN [NH3+][C@@H](C[C@@H]1CNc2cc(O)ccc21)C(=O)[O-] ZINC000514277646 343652398 /nfs/dbraw/zinc/65/23/98/343652398.db2.gz KERQRCTVTGMWHX-MUWHJKNJSA-N 0 0 222.244 0.703 10 0 BCAERN CCOc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC ZINC000205916960 343660343 /nfs/dbraw/zinc/66/03/43/343660343.db2.gz KQUBCUAHKKEJGX-UHFFFAOYSA-N 0 0 236.227 0.624 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC(O)CC2)O1 ZINC000087917300 343665801 /nfs/dbraw/zinc/66/58/01/343665801.db2.gz IXNQSOJZRDUHLX-WCBMZHEXSA-N 0 0 213.277 0.537 10 0 BCAERN O=C(OCc1ccccc1)[C@H]1CNCCO1 ZINC000043705357 343708716 /nfs/dbraw/zinc/70/87/16/343708716.db2.gz KSDSLTGLIGWVHY-LLVKDONJSA-N 0 0 221.256 0.718 10 0 BCAERN CCC1(O)CN(C(=O)[C@@H]2CC[C@H](C)O2)C1 ZINC000088141930 343708929 /nfs/dbraw/zinc/70/89/29/343708929.db2.gz BYYSXWKMBPODLP-IUCAKERBSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(CCO)C2CC2)O1 ZINC000088141840 343709141 /nfs/dbraw/zinc/70/91/41/343709141.db2.gz YQMLMXDOZWWGBL-SCZZXKLOSA-N 0 0 213.277 0.537 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccn[nH]1 ZINC000084225526 187269512 /nfs/dbraw/zinc/26/95/12/187269512.db2.gz LYTBBUUXQWFTFO-CBAPKCEASA-N 0 0 209.249 0.301 10 0 BCAERN CCC(C)(C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093249 343704878 /nfs/dbraw/zinc/70/48/78/343704878.db2.gz OHHGEBYEUOFDBK-VIFPVBQESA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)Cc1nn(C)c2nc[nH]c(=O)c12 ZINC000051971776 187271577 /nfs/dbraw/zinc/27/15/77/187271577.db2.gz WMTFEPPVWBOYES-UHFFFAOYSA-N 0 0 206.249 0.855 10 0 BCAERN Cc1ccc(N)c(C(=O)N(C)CCO)c1 ZINC000053002299 187271194 /nfs/dbraw/zinc/27/11/94/187271194.db2.gz TXEGCVRCCMPOMR-UHFFFAOYSA-N 0 0 208.261 0.642 10 0 BCAERN CC1(C)CC(=O)N(CC(N)=S)C(=O)C1 ZINC000061824749 343729701 /nfs/dbraw/zinc/72/97/01/343729701.db2.gz JGDNMBLJRPDJCC-UHFFFAOYSA-N 0 0 214.290 0.448 10 0 BCAERN CC(C)(NC(=O)C[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000054308878 187271899 /nfs/dbraw/zinc/27/18/99/187271899.db2.gz FSASKMWRWDOHSC-QMMMGPOBSA-N 0 0 228.292 0.356 10 0 BCAERN COC(=O)c1c[nH]c(-c2cnn(C)c2)n1 ZINC000051170987 346975660 /nfs/dbraw/zinc/97/56/60/346975660.db2.gz YCSQLPVTCCFXFN-UHFFFAOYSA-N 0 0 206.205 0.597 10 0 BCAERN C[C@@H]1CCN(c2nc(N)ns2)C[C@H]1O ZINC000299910996 349866318 /nfs/dbraw/zinc/86/63/18/349866318.db2.gz MMOMNQLATFJMAD-PHDIDXHHSA-N 0 0 214.294 0.327 10 0 BCAERN CCCC(=O)CN1CC[C@@H](N2CCOCC2)C1 ZINC000062981793 187273471 /nfs/dbraw/zinc/27/34/71/187273471.db2.gz WXRALELFYQGVIR-GFCCVEGCSA-N 0 0 240.347 0.762 10 0 BCAERN BrC1=CNN2C=CC=N[C@@H]12 ZINC000068592189 187275291 /nfs/dbraw/zinc/27/52/91/187275291.db2.gz XQVXXULQNSIOCT-ZCFIWIBFSA-N 0 0 200.039 0.967 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070502912 187274427 /nfs/dbraw/zinc/27/44/27/187274427.db2.gz ICAXQOLKMYMKSV-SFYZADRCSA-N 0 0 228.292 0.483 10 0 BCAERN NC1=NC(=O)[C@@H]2c3ccsc3CCN12 ZINC000157808677 343886899 /nfs/dbraw/zinc/88/68/99/343886899.db2.gz YJPSDPDUKKHNQU-ZETCQYMHSA-N 0 0 207.258 0.502 10 0 BCAERN OC[C@H](O)CSCc1cncs1 ZINC000156989457 343888610 /nfs/dbraw/zinc/88/86/10/343888610.db2.gz HFGDDJXKUIEFRG-LURJTMIESA-N 0 0 205.304 0.730 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@H](O)C(F)F)C1=O ZINC000235262232 343892267 /nfs/dbraw/zinc/89/22/67/343892267.db2.gz OSPKZHJACPQOJI-UHNVWZDZSA-N 0 0 207.176 0.007 10 0 BCAERN Cn1ncc(Br)c1CCO ZINC000075864500 187278142 /nfs/dbraw/zinc/27/81/42/187278142.db2.gz MKRLIRRADFFORF-UHFFFAOYSA-N 0 0 205.055 0.717 10 0 BCAERN CN1CCSC[C@@H]1c1noc(N)n1 ZINC000234333836 343941617 /nfs/dbraw/zinc/94/16/17/343941617.db2.gz HMWYCFHASQXPCQ-RXMQYKEDSA-N 0 0 200.267 0.372 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1nncs1 ZINC000069966293 343945124 /nfs/dbraw/zinc/94/51/24/343945124.db2.gz MZOXPAOBRZREIJ-RXMQYKEDSA-N 0 0 200.267 0.475 10 0 BCAERN Cc1ncsc1CN1C[C@@H](O)CC1=O ZINC000069973181 343945552 /nfs/dbraw/zinc/94/55/52/343945552.db2.gz HYEOEJBRBBMYAA-ZETCQYMHSA-N 0 0 212.274 0.545 10 0 BCAERN Brc1nnc([C@@H]2COCCO2)o1 ZINC000157813386 343919034 /nfs/dbraw/zinc/91/90/34/343919034.db2.gz PURFSEJQBJTLTG-BYPYZUCNSA-N 0 0 235.037 0.920 10 0 BCAERN CCN1CCO[C@H](CNc2nc(C)ns2)C1 ZINC000127181597 343919527 /nfs/dbraw/zinc/91/95/27/343919527.db2.gz SOXDWXOCISMGTL-SECBINFHSA-N 0 0 242.348 0.979 10 0 BCAERN O=C1O[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000097974015 344042922 /nfs/dbraw/zinc/04/29/22/344042922.db2.gz MEIDXIAKOPACSF-HLFFCZDVSA-N 0 0 222.196 0.344 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000070228006 343949758 /nfs/dbraw/zinc/94/97/58/343949758.db2.gz CTUBREAQHNGVNE-RKDXNWHRSA-N 0 0 221.322 0.618 10 0 BCAERN C[C@H]1CN(c2cc(N)ns2)CC[C@@H]1O ZINC000235683594 344046320 /nfs/dbraw/zinc/04/63/20/344046320.db2.gz LUTRCGDWVVSQLR-BQBZGAKWSA-N 0 0 213.306 0.932 10 0 BCAERN CCC1(CC)N[C@](C)(CO)COC1=O ZINC000039100731 168465127 /nfs/dbraw/zinc/46/51/27/168465127.db2.gz JUTAUOIJEXFUAA-SECBINFHSA-N 0 0 201.266 0.443 10 0 BCAERN CC1=NC=C[C@H](NS(C)(=O)=O)[C@@H]1OC1CC1 ZINC000095721702 187287685 /nfs/dbraw/zinc/28/76/85/187287685.db2.gz HGBPELCIRJHNHD-VHSXEESVSA-N 0 0 244.316 0.440 10 0 BCAERN CC(C)(C)OCC1N=NC(=S)N1N ZINC000159094603 347026968 /nfs/dbraw/zinc/02/69/68/347026968.db2.gz GMOVYTGKROQYMX-UHFFFAOYSA-N 0 0 202.283 0.596 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](CCO)C1 ZINC000216221593 344091586 /nfs/dbraw/zinc/09/15/86/344091586.db2.gz VAICOJROKXVFNV-VIFPVBQESA-N 0 0 221.322 0.431 10 0 BCAERN CC(C)(C)c1nc([C@@H](O)C(N)=O)cs1 ZINC000126768259 344096153 /nfs/dbraw/zinc/09/61/53/344096153.db2.gz PSUKCWKHLUMZPL-ZCFIWIBFSA-N 0 0 214.290 0.959 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CC[N@H+](C)[C@@H](C)C1 ZINC000157904118 344100531 /nfs/dbraw/zinc/10/05/31/344100531.db2.gz NBZVXCHWAGPGQG-WPRPVWTQSA-N 0 0 212.293 0.564 10 0 BCAERN CCOCC(=O)N1CC[C@H](CCO)C1 ZINC000162395712 344122106 /nfs/dbraw/zinc/12/21/06/344122106.db2.gz BGFNOQRBQMIUDK-SECBINFHSA-N 0 0 201.266 0.254 10 0 BCAERN O=C1NCCC[C@@H]1NCc1ccc(CO)o1 ZINC000081555967 344144993 /nfs/dbraw/zinc/14/49/93/344144993.db2.gz UZSYXOCABAOGNE-JTQLQIEISA-N 0 0 224.260 0.140 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccncc2)C1 ZINC000309941648 344145571 /nfs/dbraw/zinc/14/55/71/344145571.db2.gz BVHNKAZCEURTOP-SNVBAGLBSA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@]12CCCOC2 ZINC000234592101 344154793 /nfs/dbraw/zinc/15/47/93/344154793.db2.gz PYHQDBVXNJQBIH-JGVFFNPUSA-N 0 0 206.625 0.674 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CCO[C@@H]2C ZINC000234600432 344155356 /nfs/dbraw/zinc/15/53/56/344155356.db2.gz WEPSXKPXPPDXQD-DTLFHODZSA-N 0 0 206.625 0.672 10 0 BCAERN COC1CC([N@@H+]2CC[C@@H](C(=O)[O-])[C@@H]2C)C1 ZINC000234614888 344156953 /nfs/dbraw/zinc/15/69/53/344156953.db2.gz CCIPFPICKIIQSR-AUXWQGHOSA-N 0 0 213.277 0.959 10 0 BCAERN O=C([O-])c1coc(NC2CC[NH2+]CC2)n1 ZINC000165867112 344160177 /nfs/dbraw/zinc/16/01/77/344160177.db2.gz DSWQQVWXNDJYEM-UHFFFAOYSA-N 0 0 211.221 0.537 10 0 BCAERN C[C@H]1C[C@H]1Nc1nc(C(N)=O)ccc1N ZINC000165928638 344232270 /nfs/dbraw/zinc/23/22/70/344232270.db2.gz JDFWDXFSYBGDHJ-YLWLKBPMSA-N 0 0 206.249 0.583 10 0 BCAERN NC(=O)c1ccc(NCC[C@@H]2CCCO2)nn1 ZINC000088058376 344237461 /nfs/dbraw/zinc/23/74/61/344237461.db2.gz XNMPVCBXJIFYEF-QMMMGPOBSA-N 0 0 236.275 0.557 10 0 BCAERN C/C=C\C(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616573228 344184681 /nfs/dbraw/zinc/18/46/81/344184681.db2.gz QUDBKKFHJDAZOB-MXQLGCADSA-N 0 0 240.303 0.603 10 0 BCAERN O=c1ccn([C@H]2C[NH+]3CCC2CC3)c(=O)[nH]1 ZINC000616575290 344190712 /nfs/dbraw/zinc/19/07/12/344190712.db2.gz YPFDCYMUUNHBTR-VIFPVBQESA-N 0 0 221.260 0.216 10 0 BCAERN COC[C@@H](N)c1nc2nccnc2s1 ZINC000234695321 344205456 /nfs/dbraw/zinc/20/54/56/344205456.db2.gz LQKLXEKWKAQMCU-RXMQYKEDSA-N 0 0 210.262 0.733 10 0 BCAERN CO[C@@H]1CCCC[C@@]12C[NH2+]C[C@@H]2C(=O)[O-] ZINC000234769281 344247326 /nfs/dbraw/zinc/24/73/26/344247326.db2.gz GHBUNTYAJIKSBM-KKZNHRDASA-N 0 0 213.277 0.866 10 0 BCAERN OCc1coc(N2CCSCC2)n1 ZINC000165954058 344247851 /nfs/dbraw/zinc/24/78/51/344247851.db2.gz LGVOXBADOIXXHJ-UHFFFAOYSA-N 0 0 200.263 0.720 10 0 BCAERN CO[C@H]1C[C@@H](N2CCC(=O)C2=O)C1(C)C ZINC000234777272 344253238 /nfs/dbraw/zinc/25/32/38/344253238.db2.gz SDYSUGJLCLRRDZ-BDAKNGLRSA-N 0 0 211.261 0.601 10 0 BCAERN COc1cc(CSC[C@H](O)CO)on1 ZINC000600527278 344258038 /nfs/dbraw/zinc/25/80/38/344258038.db2.gz CJMFHGYNLNTXSM-ZCFIWIBFSA-N 0 0 219.262 0.270 10 0 BCAERN Cc1cnccc1CSC[C@@H](O)CO ZINC000600528881 344258370 /nfs/dbraw/zinc/25/83/70/344258370.db2.gz IZVUBCXWXWMNBL-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN CO[C@H]1CCC[C@H]1NC(=O)C(C)(C)O ZINC000234800555 344268352 /nfs/dbraw/zinc/26/83/52/344268352.db2.gz SKEMXJZJVFCZLL-SFYZADRCSA-N 0 0 201.266 0.441 10 0 BCAERN O=S1(=O)C=C[C@@H](NC/C=C/Cl)C1 ZINC000236015576 344282291 /nfs/dbraw/zinc/28/22/91/344282291.db2.gz VKXRIIGSVUSOEF-RCYFRSRISA-N 0 0 207.682 0.639 10 0 BCAERN Cn1ncc([N+](=O)[O-])c1N1CCC(=O)[C@@H](F)C1 ZINC000219611754 344285091 /nfs/dbraw/zinc/28/50/91/344285091.db2.gz FHDYHJVOMIVYDD-LURJTMIESA-N 0 0 242.210 0.446 10 0 BCAERN Cn1nnc(CC(=O)[C@@H]2CSCCS2)n1 ZINC000236118749 344299048 /nfs/dbraw/zinc/29/90/48/344299048.db2.gz VFBWNDKASWHTAP-ZETCQYMHSA-N 0 0 244.345 0.170 10 0 BCAERN CC(C)SCC(=O)N[C@H]1CCOC[C@H]1O ZINC000600588404 344318948 /nfs/dbraw/zinc/31/89/48/344318948.db2.gz ZZKAJGYCINACFZ-DTWKUNHWSA-N 0 0 233.333 0.394 10 0 BCAERN CC(C)SCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000600588403 344319208 /nfs/dbraw/zinc/31/92/08/344319208.db2.gz ZZKAJGYCINACFZ-BDAKNGLRSA-N 0 0 233.333 0.394 10 0 BCAERN CCN(c1ccccc1F)S(N)(=O)=O ZINC000096034565 344365438 /nfs/dbraw/zinc/36/54/38/344365438.db2.gz VPDAGNFGRAODHD-UHFFFAOYSA-N 0 0 218.253 0.856 10 0 BCAERN CN(C[C@H]1CCC[C@H]1O)C(=O)[C@@H]1CCCO1 ZINC000496641234 529969501 /nfs/dbraw/zinc/96/95/01/529969501.db2.gz CWOROTKJPFBLPA-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN Nc1c(=O)[nH]cnc1OCC(F)(F)F ZINC000236322526 344355077 /nfs/dbraw/zinc/35/50/77/344355077.db2.gz VJKPORABCDJEIU-UHFFFAOYSA-N 0 0 209.127 0.293 10 0 BCAERN Nc1cnc(Cl)nc1N1CC[C@H](O)C1 ZINC000236358524 344356559 /nfs/dbraw/zinc/35/65/59/344356559.db2.gz JPVCKVYMKJOOHF-YFKPBYRVSA-N 0 0 214.656 0.283 10 0 BCAERN Nc1cnc(NC(CO)CO)c(Cl)c1 ZINC000236367544 344357819 /nfs/dbraw/zinc/35/78/19/344357819.db2.gz OPCPZUCOSCOZBU-UHFFFAOYSA-N 0 0 217.656 0.082 10 0 BCAERN CC(C)([NH3+])C(=O)N[C@](C)(C(=O)[O-])C1CC1 ZINC000040924691 187290516 /nfs/dbraw/zinc/29/05/16/187290516.db2.gz RFGAKVUJORSPKV-JTQLQIEISA-N 0 0 214.265 0.093 10 0 BCAERN CN(C)C(=O)N1CCc2c(ncn2C)C1 ZINC000600581347 344300390 /nfs/dbraw/zinc/30/03/90/344300390.db2.gz MSDRADJZXNRUQV-UHFFFAOYSA-N 0 0 208.265 0.460 10 0 BCAERN C[C@H]([NH3+])C(=O)N1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000044019172 344369826 /nfs/dbraw/zinc/36/98/26/344369826.db2.gz LFRBCLJVMRACEC-KDXUFGMBSA-N 0 0 226.276 0.188 10 0 BCAERN C[C@@H](Nc1ccnc(C#N)n1)[C@H]1CCCO1 ZINC000380701954 344432989 /nfs/dbraw/zinc/43/29/89/344432989.db2.gz LCDRZBHGFFJPSE-RKDXNWHRSA-N 0 0 218.260 0.750 10 0 BCAERN C[C@H](Nc1ccnc(C#N)n1)[C@@H]1CCCO1 ZINC000380701952 344433158 /nfs/dbraw/zinc/43/31/58/344433158.db2.gz LCDRZBHGFFJPSE-IUCAKERBSA-N 0 0 218.260 0.750 10 0 BCAERN CC(=O)O[C@H]1C[C@H](c2cccnc2)N(C)C1=O ZINC000098088478 187290773 /nfs/dbraw/zinc/29/07/73/187290773.db2.gz ZCLBVMFGRVMSHK-MNOVXSKESA-N 0 0 234.255 0.917 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223462223 344402998 /nfs/dbraw/zinc/40/29/98/344402998.db2.gz DBICCLLZUMKENH-RITPCOANSA-N 0 0 201.251 0.096 10 0 BCAERN COc1nc[nH+]c(NN)c1Br ZINC000234897165 344450117 /nfs/dbraw/zinc/45/01/17/344450117.db2.gz CSYCAXDMGAFQOC-UHFFFAOYSA-N 0 0 219.042 0.533 10 0 BCAERN CC(=O)[C@@H](O)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000210977483 344452105 /nfs/dbraw/zinc/45/21/05/344452105.db2.gz XAPHDBGLNQPKIJ-ZJUUUORDSA-N 0 0 225.200 0.578 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1ncco1 ZINC000616607398 344464971 /nfs/dbraw/zinc/46/49/71/344464971.db2.gz RLIBPKCBBPPQRB-ZCFIWIBFSA-N 0 0 217.250 0.015 10 0 BCAERN Cc1cc(CO)nc(-c2cnccn2)n1 ZINC000054830254 344475087 /nfs/dbraw/zinc/47/50/87/344475087.db2.gz INPJZASQYVQNRC-UHFFFAOYSA-N 0 0 202.217 0.734 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1c[nH]cn1 ZINC000616610116 344479260 /nfs/dbraw/zinc/47/92/60/344479260.db2.gz NKLMTONVWMRBOR-QMMMGPOBSA-N 0 0 215.278 0.506 10 0 BCAERN [NH3+][C@@H]1CC[C@H]2CN(C(=O)c3ncccc3O)C[C@@H]12 ZINC000381171990 344482204 /nfs/dbraw/zinc/48/22/04/344482204.db2.gz LOGZLGRFKMLNSE-IVZWLZJFSA-N 0 0 247.298 0.597 10 0 BCAERN OC[C@H](O)CSCCCc1cnoc1 ZINC000381358619 344498494 /nfs/dbraw/zinc/49/84/94/344498494.db2.gz JSBUSHRMYHEUDO-VIFPVBQESA-N 0 0 217.290 0.694 10 0 BCAERN N#Cc1cnccc1NC[C@@H]1CCC[C@@H]1O ZINC000381477240 344511070 /nfs/dbraw/zinc/51/10/70/344511070.db2.gz ABXIXZWPUAXIMF-CABZTGNLSA-N 0 0 217.272 0.948 10 0 BCAERN CC(C)(NC(=O)C[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000042171676 187291489 /nfs/dbraw/zinc/29/14/89/187291489.db2.gz CBPYXSNDAZQQCH-ZETCQYMHSA-N 0 0 214.265 0.108 10 0 BCAERN CCNC(=O)CNCc1csc(COC)n1 ZINC000381696834 344534534 /nfs/dbraw/zinc/53/45/34/344534534.db2.gz HTFPGXWWZSJVKS-UHFFFAOYSA-N 0 0 243.332 0.515 10 0 BCAERN OC[C@H](O)CSc1cc(C2CC2)ncn1 ZINC000641419484 362405274 /nfs/dbraw/zinc/40/52/74/362405274.db2.gz VROQCSLXOQVMIH-QMMMGPOBSA-N 0 0 226.301 0.799 10 0 BCAERN CN1CC(=O)N(C[C@@H](O)C(C)(C)C)C1=O ZINC000044186007 344537668 /nfs/dbraw/zinc/53/76/68/344537668.db2.gz WEXWKWXPDFSPSW-SSDOTTSWSA-N 0 0 214.265 0.287 10 0 BCAERN OC[C@@H]1CN(c2cc(C3CC3)ncn2)CCO1 ZINC000641420492 362406632 /nfs/dbraw/zinc/40/66/32/362406632.db2.gz BAYCEXKKHLSROI-JTQLQIEISA-N 0 0 235.287 0.552 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccccn1 ZINC000616615656 344541140 /nfs/dbraw/zinc/54/11/40/344541140.db2.gz RQMKZDRKGKJQDO-SNVBAGLBSA-N 0 0 241.316 0.812 10 0 BCAERN O=c1[nH]ncn1-c1ncc(Br)s1 ZINC000230393338 344574470 /nfs/dbraw/zinc/57/44/70/344574470.db2.gz XVVRCWQQOMOKST-UHFFFAOYSA-N 0 0 247.077 0.780 10 0 BCAERN O=c1[nH]ncn1-c1ccncc1Br ZINC000230393488 344575131 /nfs/dbraw/zinc/57/51/31/344575131.db2.gz ZUWZGOJAEWHVFD-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN C[C@@H](CC(N)=O)Nc1nc(Cl)ncc1F ZINC000220587308 344555359 /nfs/dbraw/zinc/55/53/59/344555359.db2.gz QDYCHHQMDOHBRR-BYPYZUCNSA-N 0 0 232.646 0.945 10 0 BCAERN CCOC(=O)Cc1nccc(N)c1C#N ZINC000396052705 344590257 /nfs/dbraw/zinc/59/02/57/344590257.db2.gz GWDUEWLPMVHXHG-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1cc(C#N)cnc1N ZINC000396062678 344592887 /nfs/dbraw/zinc/59/28/87/344592887.db2.gz WRCHRHIUGWTYKN-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1c(N)nccc1C#N ZINC000396054878 344589522 /nfs/dbraw/zinc/58/95/22/344589522.db2.gz JMXIUSIWDZRNDT-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COC(=O)c1ccc(F)c(C#N)c1CO ZINC000396143653 344617162 /nfs/dbraw/zinc/61/71/62/344617162.db2.gz NCNLPROYSBGUIP-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN Cc1ccc(S(N)(=O)=O)c(F)c1[N+](=O)[O-] ZINC000396098423 344601945 /nfs/dbraw/zinc/60/19/45/344601945.db2.gz AIVXCJQHERDVBG-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1cc(F)cc([N+](=O)[O-])c1S(N)(=O)=O ZINC000396099849 344602215 /nfs/dbraw/zinc/60/22/15/344602215.db2.gz CVMSCMKOSZOLQD-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1C ZINC000396100768 344602264 /nfs/dbraw/zinc/60/22/64/344602264.db2.gz UAPQOPBVLINSNM-UHFFFAOYSA-N 0 0 230.245 0.859 10 0 BCAERN Cc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1F ZINC000396108911 344605200 /nfs/dbraw/zinc/60/52/00/344605200.db2.gz XNZARPVXEXQHMH-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(OC)c1F ZINC000396118125 344607441 /nfs/dbraw/zinc/60/74/41/344607441.db2.gz GYUUCPUDEJPJBJ-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN C[C@H](NC(=O)c1ccc(N)nc1)[C@H]1CCCO1 ZINC000050212354 344657451 /nfs/dbraw/zinc/65/74/51/344657451.db2.gz JEXWFHLLPFGHRE-WCBMZHEXSA-N 0 0 235.287 0.961 10 0 BCAERN COCCOCCn1cccc(N)c1=O ZINC000070027325 537854226 /nfs/dbraw/zinc/85/42/26/537854226.db2.gz YLRVEKWSHXEKNJ-UHFFFAOYSA-N 0 0 212.249 0.094 10 0 BCAERN COC(=O)Cc1c(F)cc(CO)cc1C#N ZINC000396150764 344623878 /nfs/dbraw/zinc/62/38/78/344623878.db2.gz KIBUIBIWEAXLQY-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(N)c1C#N ZINC000396151332 344624220 /nfs/dbraw/zinc/62/42/20/344624220.db2.gz KWXPIFQDKYKEOU-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1c(C#N)ccc(N)c1N ZINC000396159560 344632970 /nfs/dbraw/zinc/63/29/70/344632970.db2.gz WRMSVLYCLQXXED-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1ccc(C#N)c(F)c1CO ZINC000396161205 344633884 /nfs/dbraw/zinc/63/38/84/344633884.db2.gz YTHBIVJRRRLWMG-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(O)c(C#N)c(C=O)c1 ZINC000396161671 344634308 /nfs/dbraw/zinc/63/43/08/344634308.db2.gz PRMOEHQEMORAFA-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN NC(=O)Cc1ncc2c(n1)CCCC2=O ZINC000050093826 344638611 /nfs/dbraw/zinc/63/86/11/344638611.db2.gz MWISWQJVPBJXAC-UHFFFAOYSA-N 0 0 205.217 0.023 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000127769731 344646436 /nfs/dbraw/zinc/64/64/36/344646436.db2.gz WKMBRGQNSFKQDU-YIZRAAEISA-N 0 0 200.282 0.484 10 0 BCAERN NC(=O)[C@H]1CCCN1[C@H]1CCCCC1=O ZINC000050133190 344647011 /nfs/dbraw/zinc/64/70/11/344647011.db2.gz QWFXXHMOUPPFIV-DTWKUNHWSA-N 0 0 210.277 0.448 10 0 BCAERN NC(=O)[C@H]1CCCN1[C@@H]1CCCCC1=O ZINC000050133189 344647169 /nfs/dbraw/zinc/64/71/69/344647169.db2.gz QWFXXHMOUPPFIV-RKDXNWHRSA-N 0 0 210.277 0.448 10 0 BCAERN CSC[C@@H](C)n1c(=O)[nH][nH]c1=S ZINC000128034325 344719709 /nfs/dbraw/zinc/71/97/09/344719709.db2.gz JVHARRBSGLJINT-SCSAIBSYSA-N 0 0 205.308 0.784 10 0 BCAERN Cn1ncnc1C[C@H](O)C(F)(F)Cl ZINC000158695624 344726590 /nfs/dbraw/zinc/72/65/90/344726590.db2.gz SSEUHIVQONTAHF-BYPYZUCNSA-N 0 0 211.599 0.550 10 0 BCAERN C[C@@H]1C[C@H](n2nn[n-]c2=S)CC[N@@H+]1C ZINC000158718289 344731187 /nfs/dbraw/zinc/73/11/87/344731187.db2.gz XRSCNRLHPJIHRH-RNFRBKRXSA-N 0 0 213.310 0.617 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCCC2(CC1)OCCO2 ZINC000117179077 344742152 /nfs/dbraw/zinc/74/21/52/344742152.db2.gz MHZQYURAVYGEHW-SECBINFHSA-N 0 0 215.249 0.476 10 0 BCAERN CCOC(=O)[C@H](O)[C@H](C(=O)OCC)C(C)C ZINC000219241811 344751974 /nfs/dbraw/zinc/75/19/74/344751974.db2.gz MYKUIPJTFRFCRV-RKDXNWHRSA-N 0 0 232.276 0.746 10 0 BCAERN COC(=O)[C@H](O)CCNC(=O)OC(C)(C)C ZINC000117295805 344743717 /nfs/dbraw/zinc/74/37/17/344743717.db2.gz QADKCSNOHBWQNO-SSDOTTSWSA-N 0 0 233.264 0.435 10 0 BCAERN Cc1n[nH]c(=S)n1Cc1nncn1C ZINC000050420357 344685944 /nfs/dbraw/zinc/68/59/44/344685944.db2.gz GTUZUMCLUVVMFL-UHFFFAOYSA-N 0 0 210.266 0.426 10 0 BCAERN NC(=O)c1cc(OC(F)(F)F)c(O)cn1 ZINC000238617117 344685952 /nfs/dbraw/zinc/68/59/52/344685952.db2.gz WVFMFGZOWIHHQG-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN Cc1ccc(N)cc1C(=O)N1CC[C@@H](O)C1 ZINC000061707281 178706468 /nfs/dbraw/zinc/70/64/68/178706468.db2.gz OYDLWZQPYOPBLO-SNVBAGLBSA-N 0 0 220.272 0.784 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2cccnn2)C1 ZINC000260116474 344710323 /nfs/dbraw/zinc/71/03/23/344710323.db2.gz RGRCGBFHJPGENG-SECBINFHSA-N 0 0 249.270 0.502 10 0 BCAERN Cc1cc(CS(N)(=O)=O)ccc1F ZINC000050559662 344710451 /nfs/dbraw/zinc/71/04/51/344710451.db2.gz YVUGMRLKBSSEJX-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN Cc1ccc(N)cc1C(=O)N[C@H](C)CO ZINC000041031944 178707152 /nfs/dbraw/zinc/70/71/52/178707152.db2.gz ZDPZAQDPSGHXQJ-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN CSC1(CN2CC(=O)NC2=O)CCC1 ZINC000235045031 344750199 /nfs/dbraw/zinc/75/01/99/344750199.db2.gz CFRMFJFWGHANIK-UHFFFAOYSA-N 0 0 214.290 0.824 10 0 BCAERN CS[C@H]1CCC[C@@H]1NC(=S)NN ZINC000235136069 344808962 /nfs/dbraw/zinc/80/89/62/344808962.db2.gz JYXCCQIQFBMVNI-WDSKDSINSA-N 0 0 205.352 0.608 10 0 BCAERN [NH3+][C@H]1CCCC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000062810251 347082257 /nfs/dbraw/zinc/08/22/57/347082257.db2.gz VYRJWQVTRKFSII-WDSKDSINSA-N 0 0 210.199 0.935 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCOCCO ZINC000077370475 344817341 /nfs/dbraw/zinc/81/73/41/344817341.db2.gz BKOMXOIUJRFYTF-AOOOYVTPSA-N 0 0 203.282 0.105 10 0 BCAERN COC(=O)[C@H](N)[C@@H](C)n1cc(C)nc1C ZINC000715107001 537862891 /nfs/dbraw/zinc/86/28/91/537862891.db2.gz HXAVFSCBHJMPSW-VXNVDRBHSA-N 0 0 211.265 0.561 10 0 BCAERN Cc1cc(N)nn1C[C@H]1CN(C)CCO1 ZINC000300856972 537864939 /nfs/dbraw/zinc/86/49/39/537864939.db2.gz IHHARZGPYJFYRY-SECBINFHSA-N 0 0 210.281 0.104 10 0 BCAERN COC(=O)[C@@H](N)[C@H](C)n1cc(C)nc1C ZINC000715106998 537863515 /nfs/dbraw/zinc/86/35/15/537863515.db2.gz HXAVFSCBHJMPSW-CBAPKCEASA-N 0 0 211.265 0.561 10 0 BCAERN COC(=O)C(=O)c1ccc(C(=O)OC)cc1 ZINC000118903933 344831897 /nfs/dbraw/zinc/83/18/97/344831897.db2.gz APSSZEASQJQYNH-UHFFFAOYSA-N 0 0 222.196 0.829 10 0 BCAERN C[C@@H](c1nccc(=S)[nH]1)S(C)(=O)=O ZINC000235229052 344849800 /nfs/dbraw/zinc/84/98/00/344849800.db2.gz XXKCYCHEXACCIL-YFKPBYRVSA-N 0 0 218.303 0.871 10 0 BCAERN C[C@@H](Nc1nc(F)c(F)cc1F)C(N)=O ZINC000235231197 344852812 /nfs/dbraw/zinc/85/28/12/344852812.db2.gz ALCCIVGBULLYLW-GSVOUGTGSA-N 0 0 219.166 0.785 10 0 BCAERN C1=CC[C@@H]2CN(c3ccc4nnnn4n3)C[C@H]2C1 ZINC000078372172 344856045 /nfs/dbraw/zinc/85/60/45/344856045.db2.gz JEXYRQGPJQSOOC-NXEZZACHSA-N 0 0 242.286 0.922 10 0 BCAERN CSC1(Cn2nnnc2N)CCCC1 ZINC000235243819 344856056 /nfs/dbraw/zinc/85/60/56/344856056.db2.gz WBOSTBYNFPEMDN-UHFFFAOYSA-N 0 0 213.310 0.931 10 0 BCAERN C[C@@H](O)C(=O)c1c(Br)cnn1C ZINC000235260178 344860420 /nfs/dbraw/zinc/86/04/20/344860420.db2.gz IWKPMYDCUUPFSE-SCSAIBSYSA-N 0 0 233.065 0.746 10 0 BCAERN C[C@@H](O)C(=O)c1cc(Cl)cnc1N ZINC000235260814 344862684 /nfs/dbraw/zinc/86/26/84/344862684.db2.gz IFWUNHNDYQIICT-SCSAIBSYSA-N 0 0 200.625 0.881 10 0 BCAERN C[C@H](C(N)=S)C(=O)Nc1cnns1 ZINC000166367165 344875583 /nfs/dbraw/zinc/87/55/83/344875583.db2.gz KXWUCLUHGGQZTA-GSVOUGTGSA-N 0 0 216.291 0.399 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)Cc1cn(C)nn1 ZINC000235291227 344877664 /nfs/dbraw/zinc/87/76/64/344877664.db2.gz ODQKVSWEJPJQBQ-XCBNKYQSSA-N 0 0 209.249 0.352 10 0 BCAERN Cc1cc(C(=O)[O-])cc(N[C@H](C)CO)[nH+]1 ZINC000166407458 344888964 /nfs/dbraw/zinc/88/89/64/344888964.db2.gz SXPQBKIQKQJRBS-SSDOTTSWSA-N 0 0 210.233 0.881 10 0 BCAERN COc1cccc(Cn2ccc(N)n2)n1 ZINC000069637675 537871351 /nfs/dbraw/zinc/87/13/51/537871351.db2.gz FRVFUONRJNJRHJ-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN C[NH+]1CCC(n2cnc(C(=O)[O-])c2)CC1 ZINC000300945063 537871661 /nfs/dbraw/zinc/87/16/61/537871661.db2.gz PDSXHZZNFGNLMU-UHFFFAOYSA-N 0 0 209.249 0.848 10 0 BCAERN Cc1nn([C@H]2CCN(C)C2=O)c(C)c1N ZINC000070583506 537872069 /nfs/dbraw/zinc/87/20/69/537872069.db2.gz YIOGOASTOSWIPB-QMMMGPOBSA-N 0 0 208.265 0.485 10 0 BCAERN C[C@H]1CC(=O)N(Cc2nnsc2N)C1 ZINC000062817712 347085528 /nfs/dbraw/zinc/08/55/28/347085528.db2.gz YKGBFETUOCGKQP-YFKPBYRVSA-N 0 0 212.278 0.489 10 0 BCAERN C[C@H]1OCC[C@@H]1CNC(=O)n1ccnc1 ZINC000235602266 344952895 /nfs/dbraw/zinc/95/28/95/344952895.db2.gz QLPUNFHBKQLREY-RKDXNWHRSA-N 0 0 209.249 0.866 10 0 BCAERN O=C([O-])[C@H]1CS[C@H]([C@@H]2CCSC2)[NH2+]1 ZINC000224605295 344956054 /nfs/dbraw/zinc/95/60/54/344956054.db2.gz AXGHVULUVHTPRB-FSDSQADBSA-N 0 0 219.331 0.855 10 0 BCAERN O=C([O-])[C@H]1CS[C@@H]([C@@H]2CCSC2)[NH2+]1 ZINC000224605204 344956066 /nfs/dbraw/zinc/95/60/66/344956066.db2.gz AXGHVULUVHTPRB-QYNIQEEDSA-N 0 0 219.331 0.855 10 0 BCAERN Cc1ccnn1CCC[C@](C)([NH3+])C(=O)[O-] ZINC000070687045 537878613 /nfs/dbraw/zinc/87/86/13/537878613.db2.gz CFYFSGXRAPPOJZ-JTQLQIEISA-N 0 0 211.265 0.774 10 0 BCAERN C[C@H]1C[C@H]1Nc1cc(C(N)=O)c(N)cn1 ZINC000235592814 344950468 /nfs/dbraw/zinc/95/04/68/344950468.db2.gz YKBCBVGEABIMTO-YLWLKBPMSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@H]1OCC[C@]1(C)N1CCC(=O)CC1=O ZINC000235599375 344951458 /nfs/dbraw/zinc/95/14/58/344951458.db2.gz ZKRBFOXNRRHMPL-KCJUWKMLSA-N 0 0 211.261 0.745 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@@H]1CCCCO1 ZINC000061591292 345011139 /nfs/dbraw/zinc/01/11/39/345011139.db2.gz QFBQITRLNNPNIE-LURJTMIESA-N 0 0 215.278 0.803 10 0 BCAERN CN[C@H](Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704317 537881114 /nfs/dbraw/zinc/88/11/14/537881114.db2.gz KLIHJMGZLLNOML-MRVPVSSYSA-N 0 0 231.683 0.606 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@H]1CCSC1 ZINC000224740925 344985739 /nfs/dbraw/zinc/98/57/39/344985739.db2.gz MSXYEIFHXDCANM-CRCLSJGQSA-N 0 0 202.304 0.524 10 0 BCAERN CN(C)C(=O)CC(=O)N1CCSC(C)(C)C1 ZINC000176464950 345021891 /nfs/dbraw/zinc/02/18/91/345021891.db2.gz XPFRPHOIFDGWIR-UHFFFAOYSA-N 0 0 244.360 0.819 10 0 BCAERN CCOC(=O)c1noc([C@@H]2CCOC2)n1 ZINC000071047700 537886912 /nfs/dbraw/zinc/88/69/12/537886912.db2.gz OIHSVVRPBVUWME-ZCFIWIBFSA-N 0 0 212.205 0.750 10 0 BCAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(Cl)n1 ZINC000238493155 345059581 /nfs/dbraw/zinc/05/95/81/345059581.db2.gz ADFICBKFECCXFD-ZETCQYMHSA-N 0 0 214.652 0.998 10 0 BCAERN Cc1ccc(S(=O)(=O)N2C[C@@H]2CO)cc1 ZINC000033962021 178824539 /nfs/dbraw/zinc/82/45/39/178824539.db2.gz BDBQXGZJGMVTGC-BFHBGLAWSA-N 0 0 227.285 0.360 10 0 BCAERN Cc1ccc(S(=O)(=O)NCC(N)=S)cc1 ZINC000040349600 178824870 /nfs/dbraw/zinc/82/48/70/178824870.db2.gz SCSBUSYQNHDWSQ-UHFFFAOYSA-N 0 0 244.341 0.559 10 0 BCAERN Cc1ccc(S(=O)(=O)NO)cc1C ZINC000041210610 178826375 /nfs/dbraw/zinc/82/63/75/178826375.db2.gz WDEKBUUIZPGYSE-UHFFFAOYSA-N 0 0 201.247 0.971 10 0 BCAERN COC(=O)[C@@H](N)Cn1cc(C2CC2)cn1 ZINC000401993995 537889069 /nfs/dbraw/zinc/88/90/69/537889069.db2.gz AJFHCSGGCUKSMP-VIFPVBQESA-N 0 0 209.249 0.261 10 0 BCAERN Cc1nc(CS(N)(=O)=O)sc1[C@@H](C)O ZINC000127218748 345165432 /nfs/dbraw/zinc/16/54/32/345165432.db2.gz ZXGHXSDIZQUELH-RXMQYKEDSA-N 0 0 236.318 0.293 10 0 BCAERN C[C@H]1SCC[C@]12NC(=S)NC2=O ZINC000235683265 345172584 /nfs/dbraw/zinc/17/25/84/345172584.db2.gz WWEJYJZSGCIVAV-FBCQKBJTSA-N 0 0 202.304 0.666 10 0 BCAERN CCCc1cnn(CC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000402064884 537889787 /nfs/dbraw/zinc/88/97/87/537889787.db2.gz IFSXBOJUBAZETA-SECBINFHSA-N 0 0 211.265 0.638 10 0 BCAERN CCCc1cnn(C[C@](C)([NH3+])C(=O)[O-])c1 ZINC000402075544 537889833 /nfs/dbraw/zinc/88/98/33/537889833.db2.gz UKAWDNKDTLQJOH-JTQLQIEISA-N 0 0 211.265 0.638 10 0 BCAERN NC(=O)c1nn(CCC(F)(F)Cl)cc1N ZINC000402079889 537889887 /nfs/dbraw/zinc/88/98/87/537889887.db2.gz YQYAKTVXMKNCFP-UHFFFAOYSA-N 0 0 238.625 0.786 10 0 BCAERN CCCc1cnn(C[C@@H]([NH2+]C)C(=O)[O-])c1 ZINC000402035113 537890470 /nfs/dbraw/zinc/89/04/70/537890470.db2.gz CLOFLDSKGSFMDE-SECBINFHSA-N 0 0 211.265 0.508 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)NC(CO)CO)o1 ZINC000173465289 178836318 /nfs/dbraw/zinc/83/63/18/178836318.db2.gz WGGUQIMGPWLHED-MRVPVSSYSA-N 0 0 242.275 0.301 10 0 BCAERN CCN1C(=S)N=NC1[C@@H](C)S(C)(=O)=O ZINC000167782110 347086287 /nfs/dbraw/zinc/08/62/87/347086287.db2.gz LYKYRBABEGLVEG-RXMQYKEDSA-N 0 0 235.334 0.692 10 0 BCAERN CNC(=O)[C@H](C(N)=S)c1ccccc1 ZINC000061615656 345249062 /nfs/dbraw/zinc/24/90/62/345249062.db2.gz YYBITJKMMUDWRD-QMMMGPOBSA-N 0 0 208.286 0.802 10 0 BCAERN C[C@H](Nc1ncc(Cl)cc1N)C(N)=O ZINC000148039236 345193300 /nfs/dbraw/zinc/19/33/00/345193300.db2.gz RFNNXYULNIMECK-BYPYZUCNSA-N 0 0 214.656 0.603 10 0 BCAERN O=C1N[C@H](O)c2c1c(Cl)nc(F)c2F ZINC000218216972 345268660 /nfs/dbraw/zinc/26/86/60/345268660.db2.gz OJKXBPMNEIRBIC-ZCFIWIBFSA-N 0 0 220.562 0.748 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@H]1CCCOC1 ZINC000305068113 187302990 /nfs/dbraw/zinc/30/29/90/187302990.db2.gz NAORBYKQQRMKLF-VHSXEESVSA-N 0 0 229.320 0.936 10 0 BCAERN C[C@]1(c2nccs2)NC(=S)NC1=O ZINC000133227239 345366230 /nfs/dbraw/zinc/36/62/30/345366230.db2.gz SPQMDPSUESSKCT-ZETCQYMHSA-N 0 0 213.287 0.774 10 0 BCAERN Cc1cc([C@@H]2NC(=N)NC2=O)c(C)s1 ZINC000133365636 345371519 /nfs/dbraw/zinc/37/15/19/345371519.db2.gz PTRFHZIYNFEGEJ-ZETCQYMHSA-N 0 0 209.274 0.851 10 0 BCAERN CC1(NC(=O)[C@H]2CSCN2)CCC1 ZINC000228860161 345407647 /nfs/dbraw/zinc/40/76/47/345407647.db2.gz QGKBXUQNZPSTAL-SSDOTTSWSA-N 0 0 200.307 0.708 10 0 BCAERN NNC[C@H]1CCO[C@@]2(CCSC2)C1 ZINC000228898867 345413536 /nfs/dbraw/zinc/41/35/36/345413536.db2.gz GNCJMOPVUQECGM-IUCAKERBSA-N 0 0 202.323 0.752 10 0 BCAERN Nc1nn2c(nc3c(c2=O)CSC3)s1 ZINC000134655019 345418191 /nfs/dbraw/zinc/41/81/91/345418191.db2.gz XHSVJQGYPDZGDQ-UHFFFAOYSA-N 0 0 226.286 0.480 10 0 BCAERN CCc1cccnc1CNC(=S)NN ZINC000134728442 345420523 /nfs/dbraw/zinc/42/05/23/345420523.db2.gz DOYYRQQGZKKRMO-UHFFFAOYSA-N 0 0 210.306 0.482 10 0 BCAERN COC(=O)C1C(=O)C[C@H](CC(C)C)NC1=O ZINC000169151534 345437113 /nfs/dbraw/zinc/43/71/13/345437113.db2.gz GAQQGMHKTZWTHT-ZETCQYMHSA-N 0 0 227.260 0.906 10 0 BCAERN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCN[C@H](C)C1 ZINC000229145053 345442052 /nfs/dbraw/zinc/44/20/52/345442052.db2.gz OFJIKUCYMPQKKN-HRDYMLBCSA-N 0 0 200.282 0.389 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1CC[C@@](N)(C(=O)[O-])C1 ZINC000229198448 345445976 /nfs/dbraw/zinc/44/59/76/345445976.db2.gz YTDLKHYLSBEXOA-WPRPVWTQSA-N 0 0 200.282 0.519 10 0 BCAERN O=S(=O)(c1ccccc1)C1CC(O)C1 ZINC000196385396 349928550 /nfs/dbraw/zinc/92/85/50/349928550.db2.gz LRSVJGGNPYIXBK-UHFFFAOYSA-N 0 0 212.270 0.984 10 0 BCAERN C[C@@H](C[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1)C(=O)[O-] ZINC000228817081 345400420 /nfs/dbraw/zinc/40/04/20/345400420.db2.gz WCFWJYZCAZWHPJ-LPEHRKFASA-N 0 0 214.309 0.732 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@@H]2O)nn1C ZINC000080979983 345457492 /nfs/dbraw/zinc/45/74/92/345457492.db2.gz PAVOJTUISCRJLX-KOLCDFICSA-N 0 0 237.303 0.619 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC(=O)CC2)O1 ZINC000088141406 133551465 /nfs/dbraw/zinc/55/14/65/133551465.db2.gz KJCTTWBIQRDSLN-PSASIEDQSA-N 0 0 211.261 0.745 10 0 BCAERN CS(=O)(=O)[C@@H]1Cc2ccccc2[C@H]1O ZINC000054930705 345563615 /nfs/dbraw/zinc/56/36/15/345563615.db2.gz IVEQQQJRMMTXCS-NXEZZACHSA-N 0 0 212.270 0.689 10 0 BCAERN Cc1cc(NC[C@@H](C)[S@@](C)=O)ncn1 ZINC000159869870 345574351 /nfs/dbraw/zinc/57/43/51/345574351.db2.gz HXVXFMJCVDFIEM-CLAHSXSESA-N 0 0 213.306 0.964 10 0 BCAERN C[C@@H](CNc1ncc(F)cn1)[S@](C)=O ZINC000159877159 345580969 /nfs/dbraw/zinc/58/09/69/345580969.db2.gz CMCRDMCXQUSKEB-DXRPGJJCSA-N 0 0 217.269 0.795 10 0 BCAERN Nc1nc(=S)[nH]c([C@@H]2CCSC2)n1 ZINC000137332257 345608490 /nfs/dbraw/zinc/60/84/90/345608490.db2.gz ANVRRMWEIDWWRU-SCSAIBSYSA-N 0 0 214.319 0.963 10 0 BCAERN Cc1cccc(N)c1NS(N)(=O)=O ZINC000221498745 345582316 /nfs/dbraw/zinc/58/23/16/345582316.db2.gz RNHPGDNEDMVZSU-UHFFFAOYSA-N 0 0 201.251 0.193 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ccncc1F ZINC000641686777 362607009 /nfs/dbraw/zinc/60/70/09/362607009.db2.gz DZLQMWSPMIQSMI-VHSXEESVSA-N 0 0 212.224 0.204 10 0 BCAERN CC(C)S(=O)(=O)N[C@]1(C)CCOC1 ZINC000229494024 345680415 /nfs/dbraw/zinc/68/04/15/345680415.db2.gz SYUQVNXSDJANLN-MRVPVSSYSA-N 0 0 207.295 0.493 10 0 BCAERN C[C@H](c1ccccn1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253606155 345692119 /nfs/dbraw/zinc/69/21/19/345692119.db2.gz JKMZMVXXKJMENX-MWLCHTKSSA-N 0 0 235.287 0.501 10 0 BCAERN OC[C@@H](O)COCCCc1ccccc1 ZINC000113127314 345753563 /nfs/dbraw/zinc/75/35/63/345753563.db2.gz LWYBCVYWUZPGID-GFCCVEGCSA-N 0 0 210.273 0.989 10 0 BCAERN CC1(C)COC(C)(C)O[C@H]1C(=O)NCCCO ZINC000114241835 345755759 /nfs/dbraw/zinc/75/57/59/345755759.db2.gz JZHPTPOQOPJKLW-VIFPVBQESA-N 0 0 245.319 0.663 10 0 BCAERN COCCNc1ncc(/C(N)=N/O)cc1Cl ZINC000202635232 345756880 /nfs/dbraw/zinc/75/68/80/345756880.db2.gz JUWZRPNLQJPWQS-UHFFFAOYSA-N 0 0 244.682 0.888 10 0 BCAERN CC(C)(C)OC(=O)NC1(C(N)=O)CCOCC1 ZINC000145081068 345709757 /nfs/dbraw/zinc/70/97/57/345709757.db2.gz WNGYJSSYYMNBOA-UHFFFAOYSA-N 0 0 244.291 0.546 10 0 BCAERN CC[C@H](NC(=O)OCC(F)(F)F)C(N)=O ZINC000168485095 345722800 /nfs/dbraw/zinc/72/28/00/345722800.db2.gz RWCBXXBXAFKNRM-BYPYZUCNSA-N 0 0 228.170 0.539 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[S@](=O)C1 ZINC000033802812 345811746 /nfs/dbraw/zinc/81/17/46/345811746.db2.gz SWQRSKOVULLJEE-DXRPGJJCSA-N 0 0 221.278 0.574 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CO[S@](=O)C1 ZINC000033802811 345811832 /nfs/dbraw/zinc/81/18/32/345811832.db2.gz SWQRSKOVULLJEE-RWBAJPLHSA-N 0 0 221.278 0.574 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CO[S@@](=O)C1 ZINC000033802809 345811948 /nfs/dbraw/zinc/81/19/48/345811948.db2.gz SWQRSKOVULLJEE-RCNPXXIZSA-N 0 0 221.278 0.574 10 0 BCAERN COC[C@@H](CCO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300396994 345813854 /nfs/dbraw/zinc/81/38/54/345813854.db2.gz ISPQHVFDQNAWGK-LMLFDSFASA-N 0 0 227.304 0.546 10 0 BCAERN COc1ccc([C@@](C)(O)C(N)=O)cc1F ZINC000050976707 345767980 /nfs/dbraw/zinc/76/79/80/345767980.db2.gz NKSIYMGYQCQQRI-SNVBAGLBSA-N 0 0 213.208 0.527 10 0 BCAERN COc1ccc(C)cc1[C@](C)(O)C(N)=O ZINC000050976478 345767995 /nfs/dbraw/zinc/76/79/95/345767995.db2.gz RUGXYPMWYCYHKR-NSHDSACASA-N 0 0 209.245 0.696 10 0 BCAERN CCOP(=O)(C[C@H](O)CO)OCC ZINC000034311340 345820993 /nfs/dbraw/zinc/82/09/93/345820993.db2.gz LNBBUKIQJDFSRJ-SSDOTTSWSA-N 0 0 212.182 0.606 10 0 BCAERN CCOC(=O)[C@@H]1C[C@H]2CCN(C(C)=O)C[C@H]2N1 ZINC000257353886 345774319 /nfs/dbraw/zinc/77/43/19/345774319.db2.gz ULFICFIHBQPZON-OUAUKWLOSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@@H]1CN(CC(F)(F)CN)CCCO1 ZINC000306256522 537910851 /nfs/dbraw/zinc/91/08/51/537910851.db2.gz OGXHEWVHCDZZPD-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN CCO[C@@]1(O)COC(=O)[C@]1(F)Br ZINC000135773743 345789322 /nfs/dbraw/zinc/78/93/22/345789322.db2.gz OEGZBQHDHCEMJK-NTSWFWBYSA-N 0 0 243.028 0.329 10 0 BCAERN C[C@@H]1CN(CC(F)(F)CN)CCN1C ZINC000306282358 537912282 /nfs/dbraw/zinc/91/22/82/537912282.db2.gz ACZCBFQOQSKVQP-MRVPVSSYSA-N 0 0 207.268 0.216 10 0 BCAERN C[C@H]1CN(CC(F)(F)CN)CCCO1 ZINC000306256523 537911666 /nfs/dbraw/zinc/91/16/66/537911666.db2.gz OGXHEWVHCDZZPD-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN O=C1CNCCN1CCc1ccc([N+](=O)[O-])cc1 ZINC000218408012 345850579 /nfs/dbraw/zinc/85/05/79/345850579.db2.gz RUMFDHRFJDXYKA-UHFFFAOYSA-N 0 0 249.270 0.569 10 0 BCAERN [NH3+]CC(=O)CCC(=O)OCCCCCC(=O)[O-] ZINC000143073567 345864510 /nfs/dbraw/zinc/86/45/10/345864510.db2.gz LBMMWVXCEDNLER-UHFFFAOYSA-N 0 0 245.275 0.483 10 0 BCAERN Cc1c(C(C)(C)O)cn2nc[nH]c(=O)c12 ZINC000141233769 345860209 /nfs/dbraw/zinc/86/02/09/345860209.db2.gz YANYBIWYQVVFPQ-UHFFFAOYSA-N 0 0 207.233 0.558 10 0 BCAERN COC(=O)CCC/C=C\C[C@H](O)CO ZINC000141793586 345860994 /nfs/dbraw/zinc/86/09/94/345860994.db2.gz XMLDAGVZSOKZFG-MDHMXLOGSA-N 0 0 202.250 0.629 10 0 BCAERN CC(=O)OC[C@H]1OC=C[C@@H]1OC(C)=O ZINC000141778578 345861249 /nfs/dbraw/zinc/86/12/49/345861249.db2.gz YWAITAVIFPNJPH-DTWKUNHWSA-N 0 0 200.190 0.394 10 0 BCAERN O=C1C[C@@H](c2ccccc2)N1N1CC[NH2+]CC1 ZINC000141960994 345861347 /nfs/dbraw/zinc/86/13/47/345861347.db2.gz HFEZCYSJQGAXAY-LBPRGKRZSA-N 0 0 231.299 0.780 10 0 BCAERN CN(C)C(=O)[C@](C)(CN(F)F)N(F)F ZINC000142290136 345862157 /nfs/dbraw/zinc/86/21/57/345862157.db2.gz VTFYKDLFHQQNSB-LURJTMIESA-N 0 0 217.166 0.975 10 0 BCAERN OCc1cc(CO)n([C@@H]2CCCCO2)n1 ZINC000136882254 345824584 /nfs/dbraw/zinc/82/45/84/345824584.db2.gz JQFJKFQZAXJFHH-JTQLQIEISA-N 0 0 212.249 0.567 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1cccc(=O)[nH]1 ZINC000236405436 537913951 /nfs/dbraw/zinc/91/39/51/537913951.db2.gz MENBKKVPDWQJMA-VIFPVBQESA-N 0 0 236.271 0.674 10 0 BCAERN COC(=O)Cn1nnnc1-c1ccccc1 ZINC000034426764 345832649 /nfs/dbraw/zinc/83/26/49/345832649.db2.gz WAWBWRMDMYIJQD-UHFFFAOYSA-N 0 0 218.216 0.513 10 0 BCAERN COC(=O)[C@H](O)[C@@H](O)Cc1ccccc1 ZINC000034622976 345835866 /nfs/dbraw/zinc/83/58/66/345835866.db2.gz BEXDBUWRCUWNIK-VHSXEESVSA-N 0 0 210.229 0.124 10 0 BCAERN COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(C)=O ZINC000034826206 345840064 /nfs/dbraw/zinc/84/00/64/345840064.db2.gz XUKJQVOYXYEVSK-IUCAKERBSA-N 0 0 227.260 0.423 10 0 BCAERN CN1CCN(c2ccc(C=O)s2)CC1=O ZINC000082774917 537917206 /nfs/dbraw/zinc/91/72/06/537917206.db2.gz BESQOOHMFBGGDL-UHFFFAOYSA-N 0 0 224.285 0.839 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000620880464 345931253 /nfs/dbraw/zinc/93/12/53/345931253.db2.gz OLOWAOIHRKIIEE-UIVZKNLVSA-N 0 0 209.289 0.920 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12C[C@H](C)O[C@H]2C ZINC000307507501 537923541 /nfs/dbraw/zinc/92/35/41/537923541.db2.gz ZNHZNGYMWZTECA-GHCJXIJMSA-N 0 0 200.234 0.884 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@@H]1c1nccs1 ZINC000402714604 345924752 /nfs/dbraw/zinc/92/47/52/345924752.db2.gz SWSGHTDZPKARMK-WHFBIAKZSA-N 0 0 204.276 0.288 10 0 BCAERN CN(C)Nc1cnn(C)c(=O)c1Cl ZINC000166877463 345925189 /nfs/dbraw/zinc/92/51/89/345925189.db2.gz QJLRGUYUSDHSEM-UHFFFAOYSA-N 0 0 202.645 0.322 10 0 BCAERN Cc1ccc(C(=O)NC2CC(CO)C2)n1C ZINC000620887674 345953707 /nfs/dbraw/zinc/95/37/07/345953707.db2.gz IECQIDHQCFHHLP-UHFFFAOYSA-N 0 0 222.288 0.834 10 0 BCAERN NC(=S)c1ncn(Cc2ccccc2)n1 ZINC000061843350 345959349 /nfs/dbraw/zinc/95/93/49/345959349.db2.gz KYDKFJMBIGPZFK-UHFFFAOYSA-N 0 0 218.285 0.961 10 0 BCAERN NC(=S)c1ncn(-c2ccccn2)n1 ZINC000061843529 345959432 /nfs/dbraw/zinc/95/94/32/345959432.db2.gz YNXAPSVORGUKGL-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN Cc1ccn([C@H](C)C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000082800596 537923618 /nfs/dbraw/zinc/92/36/18/537923618.db2.gz RHSLIRLHGPNLJA-SCZZXKLOSA-N 0 0 211.265 0.945 10 0 BCAERN Cc1cnn([C@H](C)C[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000082800514 537924261 /nfs/dbraw/zinc/92/42/61/537924261.db2.gz ORCDMGVMEDBJLN-PSASIEDQSA-N 0 0 211.265 0.945 10 0 BCAERN CC(C)Cn1ccnc(N[C@@H](C)CO)c1=O ZINC000061762902 187361479 /nfs/dbraw/zinc/36/14/79/187361479.db2.gz NWLRHXUNMVPSCC-VIFPVBQESA-N 0 0 225.292 0.692 10 0 BCAERN NC(=S)c1cc(-n2cncn2)ccn1 ZINC000061813370 345951633 /nfs/dbraw/zinc/95/16/33/345951633.db2.gz FYSYJHRDQGICEI-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN Cc1cc(C(=O)N2CC=CCN2)ccn1 ZINC000628221082 345953041 /nfs/dbraw/zinc/95/30/41/345953041.db2.gz UAWIJOGEVXQRFB-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN COC(=O)c1nn(C[C@@H]2C[C@@H]2C)cc1N ZINC000722667596 537929970 /nfs/dbraw/zinc/92/99/70/537929970.db2.gz LIVYHMMJCHTPOZ-BQBZGAKWSA-N 0 0 209.249 0.908 10 0 BCAERN Nc1cn(C[C@H]2CC23CC3)c(=O)[nH]c1=O ZINC000722680610 537930009 /nfs/dbraw/zinc/93/00/09/537930009.db2.gz TZYBUXJFTSMCCV-ZCFIWIBFSA-N 0 0 207.233 0.331 10 0 BCAERN Cc1cc(N)nn1C[C@H]1CC(=O)N(C)C1 ZINC000722748384 537927513 /nfs/dbraw/zinc/92/75/13/537927513.db2.gz XPIIPSFHHRWZAJ-QMMMGPOBSA-N 0 0 208.265 0.252 10 0 BCAERN COC(=O)c1nn(C[C@H]2C[C@H]2C)cc1N ZINC000722667604 537929578 /nfs/dbraw/zinc/92/95/78/537929578.db2.gz LIVYHMMJCHTPOZ-RNFRBKRXSA-N 0 0 209.249 0.908 10 0 BCAERN Cc1cc(N)nn1C[C@@H]1CC(=O)N(C)C1 ZINC000722748382 537929699 /nfs/dbraw/zinc/92/96/99/537929699.db2.gz XPIIPSFHHRWZAJ-MRVPVSSYSA-N 0 0 208.265 0.252 10 0 BCAERN CN1C[C@@H](CNC(=O)c2ccncc2)CC1=O ZINC000074863055 346001533 /nfs/dbraw/zinc/00/15/33/346001533.db2.gz KALSAYJMBQLDDQ-SECBINFHSA-N 0 0 233.271 0.290 10 0 BCAERN C=CC(=O)N1CC[C@@H](CS(C)(=O)=O)C1 ZINC000328597252 187363641 /nfs/dbraw/zinc/36/36/41/187363641.db2.gz GGOUIOGSGQOKPS-MRVPVSSYSA-N 0 0 217.290 0.066 10 0 BCAERN C[C@H]1C[NH2+]CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000148979141 346073460 /nfs/dbraw/zinc/07/34/60/346073460.db2.gz BPOYDGIHOINXBT-NTSWFWBYSA-N 0 0 210.199 0.663 10 0 BCAERN O=C1CC[C@@]2(N1)C(=O)NC[C@@H]2c1ccccc1 ZINC000001662123 346080004 /nfs/dbraw/zinc/08/00/04/346080004.db2.gz KEXRHABLPCVGKB-MFKMUULPSA-N 0 0 230.267 0.549 10 0 BCAERN CC(C)N(C)S(=O)(=O)N[C@H](C)[C@@H](C)CO ZINC000159196043 535024481 /nfs/dbraw/zinc/02/44/81/535024481.db2.gz GIYYNIBPBCZSOW-DTWKUNHWSA-N 0 0 238.353 0.178 10 0 BCAERN COC(=O)[C@@]1(C[C@@H]2CO2)CCCS(=O)(=O)C1 ZINC000669372037 537949171 /nfs/dbraw/zinc/94/91/71/537949171.db2.gz GNSIGKDPPWPFHE-PSASIEDQSA-N 0 0 248.300 0.143 10 0 BCAERN CNS(=O)(=O)[C@H]1CCO[C@@H](C(F)(F)F)C1 ZINC000669375450 537954495 /nfs/dbraw/zinc/95/44/95/537954495.db2.gz KRRMFALXIKCFRK-NTSWFWBYSA-N 0 0 247.238 0.646 10 0 BCAERN Cc1cnc(CN2CCC(=O)C2=O)s1 ZINC000235930937 346172281 /nfs/dbraw/zinc/17/22/81/346172281.db2.gz PKGRRKFCUXLPST-UHFFFAOYSA-N 0 0 210.258 0.753 10 0 BCAERN Cc1ccc(C(=O)N2CC=CCN2)cn1 ZINC000628226207 346173050 /nfs/dbraw/zinc/17/30/50/346173050.db2.gz DUWYPPONLGDMQM-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN Cc1ccc(C(=O)N2CC=CCN2)n1C ZINC000628226238 346173133 /nfs/dbraw/zinc/17/31/33/346173133.db2.gz GJDGQXIENPCMIH-UHFFFAOYSA-N 0 0 205.261 0.850 10 0 BCAERN Cc1ncc([C@@H](NN)[C@@H]2CCOC2)s1 ZINC000235951057 346175161 /nfs/dbraw/zinc/17/51/61/346175161.db2.gz YKRAOJZKLLDRBV-APPZFPTMSA-N 0 0 213.306 0.992 10 0 BCAERN Cc1cnc(CNc2n[nH]c(N)n2)s1 ZINC000235938503 346176451 /nfs/dbraw/zinc/17/64/51/346176451.db2.gz ONIHAYFXCIJTIC-UHFFFAOYSA-N 0 0 210.266 0.764 10 0 BCAERN CC(=O)NCCCCCC(=O)N1CC=CCN1 ZINC000628225646 346177440 /nfs/dbraw/zinc/17/74/40/346177440.db2.gz IZKPVBBILGFSRM-UHFFFAOYSA-N 0 0 239.319 0.586 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1c(C)nn(C)c1C ZINC000669375005 537952001 /nfs/dbraw/zinc/95/20/01/537952001.db2.gz CHZJOCGBKVPKMQ-QMMMGPOBSA-N 0 0 231.321 0.647 10 0 BCAERN NS(=O)(=O)C[C@@]12CCC[C@H]1OCC2 ZINC000669374784 537952074 /nfs/dbraw/zinc/95/20/74/537952074.db2.gz AFUGHTJRDDIJAC-SFYZADRCSA-N 0 0 205.279 0.234 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)cc1OC ZINC000669375201 537952821 /nfs/dbraw/zinc/95/28/21/537952821.db2.gz GFRWBULCTOQDPW-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN CNS(=O)(=O)Cc1cccc(OC)c1OC ZINC000669375065 537952845 /nfs/dbraw/zinc/95/28/45/537952845.db2.gz DLUIWSFHRSQWOO-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN CONS(=O)(=O)c1ccc(Cl)nc1 ZINC000062125325 346207805 /nfs/dbraw/zinc/20/78/05/346207805.db2.gz VSQYQZMLJGTFRS-UHFFFAOYSA-N 0 0 222.653 0.575 10 0 BCAERN CCC[C@@H]1C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375555 537956720 /nfs/dbraw/zinc/95/67/20/537956720.db2.gz NCMIXLBTAPTJDE-RKDXNWHRSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1ccnn1C ZINC000669375557 537955085 /nfs/dbraw/zinc/95/50/85/537955085.db2.gz NDFBJMLEYYPBQG-ZCFIWIBFSA-N 0 0 203.267 0.030 10 0 BCAERN Cn1nnc(Br)c1[C@H](O)C(F)F ZINC000236137473 346197301 /nfs/dbraw/zinc/19/73/01/346197301.db2.gz KXSKDWZGYLOUGX-VKHMYHEASA-N 0 0 242.023 0.876 10 0 BCAERN CNS(=O)(=O)[C@H]1CCCc2c1cnn2C ZINC000669375668 537957515 /nfs/dbraw/zinc/95/75/15/537957515.db2.gz QCZORQVVBVRJHS-VIFPVBQESA-N 0 0 229.305 0.347 10 0 BCAERN Nc1cc(=NN2CCOCC2)s[nH]1 ZINC000236367122 346232930 /nfs/dbraw/zinc/23/29/30/346232930.db2.gz WAHPEYNQXXTSQC-UHFFFAOYSA-N 0 0 200.267 0.384 10 0 BCAERN Nc1ncnc(-n2cncn2)c1Br ZINC000236368741 346233198 /nfs/dbraw/zinc/23/31/98/346233198.db2.gz ZWOLEDQUKRAWFK-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN NNc1snnc1CSc1ncc[nH]1 ZINC000236275320 346217929 /nfs/dbraw/zinc/21/79/29/346217929.db2.gz XVFXHQMAZPENNV-UHFFFAOYSA-N 0 0 228.306 0.839 10 0 BCAERN CNS(=O)(=O)Cc1c(C)nc2sccn12 ZINC000669375893 537958630 /nfs/dbraw/zinc/95/86/30/537958630.db2.gz YDUCEUIJDIQFDE-UHFFFAOYSA-N 0 0 245.329 0.753 10 0 BCAERN NS(=O)(=O)Nc1ccc(C2OCCO2)cc1 ZINC000236286130 346220969 /nfs/dbraw/zinc/22/09/69/346220969.db2.gz ZXOYSCUKVWTMHT-UHFFFAOYSA-N 0 0 244.272 0.347 10 0 BCAERN CNS(=O)(=O)[C@@H](C)C[C@H]1CCCO1 ZINC000669376309 537961588 /nfs/dbraw/zinc/96/15/88/537961588.db2.gz NGDLHCRAQFYYAW-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CC(C)(CO)Nc1ncnc(Cl)c1N ZINC000062362695 346242895 /nfs/dbraw/zinc/24/28/95/346242895.db2.gz UOTGMZIMBQYRKC-UHFFFAOYSA-N 0 0 216.672 0.895 10 0 BCAERN CNS(=O)(=O)[C@@H]1CC[C@@H]2COCC[C@H]2C1 ZINC000669376581 537961801 /nfs/dbraw/zinc/96/18/01/537961801.db2.gz ZCDJQRSARFZHEG-IVZWLZJFSA-N 0 0 233.333 0.741 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H](O)C1)C(F)(F)F ZINC000236537702 346247723 /nfs/dbraw/zinc/24/77/23/346247723.db2.gz ODDHZBZZTGFOFJ-PHDIDXHHSA-N 0 0 211.183 0.826 10 0 BCAERN CNS(=O)(=O)[C@@H]1CO[C@@H](C2CC2)C1 ZINC000669376020 537959495 /nfs/dbraw/zinc/95/94/95/537959495.db2.gz CEJSWWBJQSJNPR-JGVFFNPUSA-N 0 0 205.279 0.103 10 0 BCAERN CCc1ccc(O)c(NS(N)(=O)=O)c1 ZINC000167501798 346256221 /nfs/dbraw/zinc/25/62/21/346256221.db2.gz MBYJZSXUMXOWHN-UHFFFAOYSA-N 0 0 216.262 0.570 10 0 BCAERN CCO[C@H]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000669376475 537961014 /nfs/dbraw/zinc/96/10/14/537961014.db2.gz UPLDQWMSQBBQHA-DTWKUNHWSA-N 0 0 221.322 0.883 10 0 BCAERN S=C(NCc1ccncn1)NC1CC1 ZINC000236601657 346257538 /nfs/dbraw/zinc/25/75/38/346257538.db2.gz IBGUACJQVGIEJO-UHFFFAOYSA-N 0 0 208.290 0.603 10 0 BCAERN O=Cc1cc(N2C[C@H](O)[C@@H](O)C2)cs1 ZINC000236615970 346262412 /nfs/dbraw/zinc/26/24/12/346262412.db2.gz NYNFIRUZKLXUKI-IUCAKERBSA-N 0 0 213.258 0.102 10 0 BCAERN COC(=O)C(=O)[C@@H](N)c1ccc(C)cc1 ZINC000669376727 537962946 /nfs/dbraw/zinc/96/29/46/537962946.db2.gz LGZNQOPHMITRQX-VIFPVBQESA-N 0 0 207.229 0.737 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000282114958 179024496 /nfs/dbraw/zinc/02/44/96/179024496.db2.gz NJJQFFCNCYUESR-ZJUUUORDSA-N 0 0 247.298 0.787 10 0 BCAERN COC(=O)CC(=O)[C@H](N)c1ccc(F)cc1 ZINC000669376763 537963093 /nfs/dbraw/zinc/96/30/93/537963093.db2.gz OWPQBBSFKASNQL-LLVKDONJSA-N 0 0 225.219 0.958 10 0 BCAERN Cc1cccc(C(=O)N[C@@H](C)C(N)=O)c1N ZINC000035149311 179019230 /nfs/dbraw/zinc/01/92/30/179019230.db2.gz QINMTDPEMFTPRQ-ZETCQYMHSA-N 0 0 221.260 0.181 10 0 BCAERN CCOC(=O)[C@H](C)C(=O)[C@@H]1CCOC1 ZINC000308564544 537964984 /nfs/dbraw/zinc/96/49/84/537964984.db2.gz XSEQXTUBEGWEJS-HTQZYQBOSA-N 0 0 200.234 0.791 10 0 BCAERN Cc1nn(S(=O)(=O)C2CC2)cc1N ZINC000148574862 346331900 /nfs/dbraw/zinc/33/19/00/346331900.db2.gz QKRKLRPKSILFML-UHFFFAOYSA-N 0 0 201.251 0.114 10 0 BCAERN CC(=O)N1CCC(NS(=O)(=O)C(C)C)CC1 ZINC000026392678 187320309 /nfs/dbraw/zinc/32/03/09/187320309.db2.gz ZWYPALBVUMBUHW-UHFFFAOYSA-N 0 0 248.348 0.325 10 0 BCAERN Cc1nc([C@H]2CC[N@@H+](C)C2)ncc1C(=O)[O-] ZINC000669378284 537968474 /nfs/dbraw/zinc/96/84/74/537968474.db2.gz CVWUJYDCKWMSGS-QMMMGPOBSA-N 0 0 221.260 0.902 10 0 BCAERN CCN(C)C(=O)C[N@@H+]1CC[C@@H](CCO)C1 ZINC000161618416 346342621 /nfs/dbraw/zinc/34/26/21/346342621.db2.gz CAXAHZMBDCZYTH-JTQLQIEISA-N 0 0 214.309 0.169 10 0 BCAERN COCC[C@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300706805 346343225 /nfs/dbraw/zinc/34/32/25/346343225.db2.gz IGSBHZGPNPOTPM-NOHGZBONSA-N 0 0 241.331 0.936 10 0 BCAERN CCC1N=NC(=S)N1N1CCOCC1 ZINC000148642700 346373188 /nfs/dbraw/zinc/37/31/88/346373188.db2.gz PJZWFGRJPATSLG-UHFFFAOYSA-N 0 0 214.294 0.097 10 0 BCAERN COC(=O)CNCc1cnn(C2CCC2)c1 ZINC000675054765 537978356 /nfs/dbraw/zinc/97/83/56/537978356.db2.gz YSPPOKBJZOLCJY-UHFFFAOYSA-N 0 0 223.276 0.871 10 0 BCAERN COC(=O)C(=O)N1CCCSCC1 ZINC000159235813 346412383 /nfs/dbraw/zinc/41/23/83/346412383.db2.gz ISWDBILIWFGXFS-UHFFFAOYSA-N 0 0 203.263 0.125 10 0 BCAERN C[NH+]1CCC(c2nccc(C(=O)[O-])n2)CC1 ZINC000669379290 537977011 /nfs/dbraw/zinc/97/70/11/537977011.db2.gz ZTVQHYNSYWIGNS-UHFFFAOYSA-N 0 0 221.260 0.984 10 0 BCAERN COC(=O)C(=O)N1CCC[C@@H]1[C@H]1CCCCO1 ZINC000725241302 537979742 /nfs/dbraw/zinc/97/97/42/537979742.db2.gz JUMRHPNRQWNNOM-NXEZZACHSA-N 0 0 241.287 0.720 10 0 BCAERN NC(=S)NC[C@H]1CSCCS1 ZINC000229591056 346440335 /nfs/dbraw/zinc/44/03/35/346440335.db2.gz ZMQIWFRUWOUOCP-YFKPBYRVSA-N 0 0 208.377 0.668 10 0 BCAERN CN[C@@H](c1cnn(C)c1)c1csnn1 ZINC000160378896 346450140 /nfs/dbraw/zinc/45/01/40/346450140.db2.gz QTWWHJJAMKJVSJ-QMMMGPOBSA-N 0 0 209.278 0.580 10 0 BCAERN C[C@@H](O)Cn1cc(N)c(=O)c(Br)c1 ZINC000160454898 346454197 /nfs/dbraw/zinc/45/41/97/346454197.db2.gz LMDCBMUVTYWCGZ-RXMQYKEDSA-N 0 0 247.092 0.574 10 0 BCAERN CC(C)[C@H](C)C(=O)NCC[C@@H](O)CO ZINC000725242006 537980849 /nfs/dbraw/zinc/98/08/49/537980849.db2.gz ZTKXBOIHZXLRBK-DTWKUNHWSA-N 0 0 203.282 0.138 10 0 BCAERN C[NH+](C)[C@@H]1CCN(C(=O)C[C@H]2CCCO2)C1 ZINC000170866064 346466808 /nfs/dbraw/zinc/46/68/08/346466808.db2.gz GAENUPPZFTZCAR-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@](C)(O)C2CC2)O1 ZINC000393810705 259389871 /nfs/dbraw/zinc/38/98/71/259389871.db2.gz UTGSWCWVWHSVHG-UISBYWKRSA-N 0 0 227.304 0.831 10 0 BCAERN CCOC(=O)CCC(=O)NC[C@H]1CCO1 ZINC000725241853 537980559 /nfs/dbraw/zinc/98/05/59/537980559.db2.gz SQLAKCCGCIUJSG-MRVPVSSYSA-N 0 0 215.249 0.235 10 0 BCAERN O=C(NC1CCS(=O)CC1)C1CC1 ZINC000161477144 346489745 /nfs/dbraw/zinc/48/97/45/346489745.db2.gz ZUSRJAMLQBXQDX-UHFFFAOYSA-N 0 0 201.291 0.424 10 0 BCAERN CC(C)[C@@H](C)C(=O)NCC[C@@H](O)CO ZINC000725242008 537981632 /nfs/dbraw/zinc/98/16/32/537981632.db2.gz ZTKXBOIHZXLRBK-RKDXNWHRSA-N 0 0 203.282 0.138 10 0 BCAERN Cc1cccc(N)c1C(=O)NCC(=O)NC1CC1 ZINC000036782134 179119237 /nfs/dbraw/zinc/11/92/37/179119237.db2.gz SLKPOYOZHSXQSA-UHFFFAOYSA-N 0 0 247.298 0.586 10 0 BCAERN CS(=O)(=O)Nc1cnn2c1NCCC2 ZINC000669380182 537983688 /nfs/dbraw/zinc/98/36/88/537983688.db2.gz UCHKKMFLCBGDEE-UHFFFAOYSA-N 0 0 216.266 0.070 10 0 BCAERN CCCC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000011638344 168560433 /nfs/dbraw/zinc/56/04/33/168560433.db2.gz FJVYWGLPZMLZSU-ZETCQYMHSA-N 0 0 203.263 0.213 10 0 BCAERN Cc1cccc(N)c1C(=O)N(C)CCO ZINC000036962421 179119177 /nfs/dbraw/zinc/11/91/77/179119177.db2.gz ZMVJWQXCCVRRPY-UHFFFAOYSA-N 0 0 208.261 0.642 10 0 BCAERN Cc1nc(C(=O)[O-])sc1[C@H]1C[NH2+]CCN1 ZINC000669379885 537982845 /nfs/dbraw/zinc/98/28/45/537982845.db2.gz HYTWJXXFJIOHAI-ZCFIWIBFSA-N 0 0 227.289 0.384 10 0 BCAERN CCc1ccccc1NS(N)(=O)=O ZINC000163922908 346582521 /nfs/dbraw/zinc/58/25/21/346582521.db2.gz DALGDNGQJLPJLM-UHFFFAOYSA-N 0 0 200.263 0.864 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(C)c1 ZINC000163920159 346583027 /nfs/dbraw/zinc/58/30/27/346583027.db2.gz AQVVUUASESFDCZ-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN COc1cc(C)ccc1NS(N)(=O)=O ZINC000163931919 346583262 /nfs/dbraw/zinc/58/32/62/346583262.db2.gz QEUDVSUSQKOVEK-UHFFFAOYSA-N 0 0 216.262 0.619 10 0 BCAERN CS(=O)(=O)c1cnn(CCCC(N)=S)c1 ZINC000725242158 537983931 /nfs/dbraw/zinc/98/39/31/537983931.db2.gz JPXAQHDNFQHRTN-UHFFFAOYSA-N 0 0 247.345 0.353 10 0 BCAERN COC[C@H](C)NC(=S)Nc1cn[nH]c1 ZINC000164193438 346594972 /nfs/dbraw/zinc/59/49/72/346594972.db2.gz MVEMHKGBFPJDQZ-LURJTMIESA-N 0 0 214.294 0.731 10 0 BCAERN CNC(=O)[C@@H](C)OC1CCC(O)CC1 ZINC000164192186 346595047 /nfs/dbraw/zinc/59/50/47/346595047.db2.gz ARRIJTLQIXIDNV-AFPNSQJFSA-N 0 0 201.266 0.441 10 0 BCAERN CCNC(=S)N1CCO[C@H](CC)C1 ZINC000164206243 346595793 /nfs/dbraw/zinc/59/57/93/346595793.db2.gz KHMPGFKIWPICFW-MRVPVSSYSA-N 0 0 202.323 0.992 10 0 BCAERN O=S(=O)(C(F)F)N1CCCCO1 ZINC000164240611 346596865 /nfs/dbraw/zinc/59/68/65/346596865.db2.gz ZBFQPGXUWWIAHH-UHFFFAOYSA-N 0 0 201.194 0.566 10 0 BCAERN C=CCCC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] ZINC000202641794 346608984 /nfs/dbraw/zinc/60/89/84/346608984.db2.gz GATDWCXHOJYCCD-VIFPVBQESA-N 0 0 228.292 0.651 10 0 BCAERN CC1(C)CC[C@@H](CNC(=O)[C@H]2CNC(=O)C2)O1 ZINC000187305251 346569183 /nfs/dbraw/zinc/56/91/83/346569183.db2.gz ABIWEXPMBLHVRF-BDAKNGLRSA-N 0 0 240.303 0.196 10 0 BCAERN Cc1cccc(NC(=O)[C@@H](N)CC(N)=O)c1C ZINC000037623234 179137949 /nfs/dbraw/zinc/13/79/49/179137949.db2.gz FCWDWCDFISNGBD-VIFPVBQESA-N 0 0 235.287 0.445 10 0 BCAERN Cc1cccc(NC(=O)Cn2cc(N)cn2)n1 ZINC000035321087 179130895 /nfs/dbraw/zinc/13/08/95/179130895.db2.gz BHRHEACLWPOKBX-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN Cc1ccc([C@H]2C[C@@H]2S(N)(=O)=O)o1 ZINC000402829314 346643215 /nfs/dbraw/zinc/64/32/15/346643215.db2.gz KSAKFGOHURTHBA-SVRRBLITSA-N 0 0 201.247 0.732 10 0 BCAERN CCNC(=O)C[NH2+]Cc1[nH]nc2ccccc21 ZINC000589635502 346720318 /nfs/dbraw/zinc/72/03/18/346720318.db2.gz SBXHVQFPOBEJFX-UHFFFAOYSA-N 0 0 232.287 0.789 10 0 BCAERN CC1(C)OC[C@H]2O[C@@]3(CCCO3)C[C@@H](O)[C@@H]2O1 ZINC000169541785 346764928 /nfs/dbraw/zinc/76/49/28/346764928.db2.gz PWFSOXPYANDJIM-SVDPJWKOSA-N 0 0 244.287 0.794 10 0 BCAERN NC(=O)CNc1cncc(Br)c1 ZINC000168218026 346730724 /nfs/dbraw/zinc/73/07/24/346730724.db2.gz NRKPZKWFZKHMJH-UHFFFAOYSA-N 0 0 230.065 0.741 10 0 BCAERN O=C1CNC(=O)N1CC(F)(F)C(F)F ZINC000230685667 346755945 /nfs/dbraw/zinc/75/59/45/346755945.db2.gz FJMABXUDNYVHQR-UHFFFAOYSA-N 0 0 214.118 0.439 10 0 BCAERN Cc1cccc(OCC(=O)NC(N)=O)c1 ZINC000005865548 179163267 /nfs/dbraw/zinc/16/32/67/179163267.db2.gz UBNAZGIGNHNZPI-UHFFFAOYSA-N 0 0 208.217 0.569 10 0 BCAERN CCCNC(=O)N1CCCn2ncc(N)c21 ZINC000669380000 537986588 /nfs/dbraw/zinc/98/65/88/537986588.db2.gz OLRBAVJIOUBNRD-UHFFFAOYSA-N 0 0 223.280 0.795 10 0 BCAERN OCCC(CCO)O[C@H]1CCCCO1 ZINC000149459914 347130832 /nfs/dbraw/zinc/13/08/32/347130832.db2.gz AAVXDVVFKSAMAI-JTQLQIEISA-N 0 0 204.266 0.663 10 0 BCAERN COCCNCc1nc(CO)cs1 ZINC000669379997 537987251 /nfs/dbraw/zinc/98/72/51/537987251.db2.gz OGVBIAYSOLUWAH-UHFFFAOYSA-N 0 0 202.279 0.371 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000062875894 347237247 /nfs/dbraw/zinc/23/72/47/347237247.db2.gz XSQVOLKPHLKTLZ-NSHDSACASA-N 0 0 215.293 0.944 10 0 BCAERN CCc1nc(CN2C[C@H](OC)C[C@H]2CO)no1 ZINC000310179092 347240657 /nfs/dbraw/zinc/24/06/57/347240657.db2.gz VXIGMRJPRLGARY-DTWKUNHWSA-N 0 0 241.291 0.214 10 0 BCAERN C[N@H+]([C@@H]1CCOC1)[C@@H]1CCC[C@H]1C(=O)[O-] ZINC000250391551 362802808 /nfs/dbraw/zinc/80/28/08/362802808.db2.gz KXLCUZJXWLHLEZ-OPRDCNLKSA-N 0 0 213.277 0.960 10 0 BCAERN CN([C@@H]1CCC(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000250403435 362803957 /nfs/dbraw/zinc/80/39/57/362803957.db2.gz MOVNBOJBEGHNJY-BDAKNGLRSA-N 0 0 231.317 0.227 10 0 BCAERN CC(C)CNC(=O)NC[C@H](N)C(F)(F)F ZINC000669380498 537989048 /nfs/dbraw/zinc/98/90/48/537989048.db2.gz OTGWESSXTOAUMW-LURJTMIESA-N 0 0 227.230 0.831 10 0 BCAERN COC(=O)c1cccc(CN2CCNCC2=O)c1 ZINC000114357909 347352630 /nfs/dbraw/zinc/35/26/30/347352630.db2.gz ZHKOUEXJQSUVMR-UHFFFAOYSA-N 0 0 248.282 0.405 10 0 BCAERN CCn1cc(S(=O)(=O)NC)c(C)n1 ZINC000013948965 362819595 /nfs/dbraw/zinc/81/95/95/362819595.db2.gz IRDGSEYLPOLNMI-UHFFFAOYSA-N 0 0 203.267 0.120 10 0 BCAERN COC(=O)c1ccc([C@@H](C#N)C(N)=O)c(N)c1 ZINC000168492698 347404055 /nfs/dbraw/zinc/40/40/55/347404055.db2.gz NLSHVILYXNOSKI-MRVPVSSYSA-N 0 0 233.227 0.148 10 0 BCAERN NS(=O)(=O)Cc1cc(F)ccc1F ZINC000036532616 347411461 /nfs/dbraw/zinc/41/14/61/347411461.db2.gz BKAKGHCXBDHRBW-UHFFFAOYSA-N 0 0 207.201 0.753 10 0 BCAERN COCCC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380480 537989408 /nfs/dbraw/zinc/98/94/08/537989408.db2.gz ODHVURITORYSIZ-RXMQYKEDSA-N 0 0 214.187 0.029 10 0 BCAERN Cc1cccc2c1NC(=O)[C@]2(O)C[C@H](C)O ZINC000026464810 179220271 /nfs/dbraw/zinc/22/02/71/179220271.db2.gz LWKFMSNAYIPVAA-UFBFGSQYSA-N 0 0 221.256 0.906 10 0 BCAERN CCCCOC[C@@H](O)CSc1nnnn1C ZINC000193254939 347393768 /nfs/dbraw/zinc/39/37/68/347393768.db2.gz MNVBBKRXTYBZJV-MRVPVSSYSA-N 0 0 246.336 0.480 10 0 BCAERN CCCCOC[C@@H](O)CN1C(=O)C[C@H](C)C1=O ZINC000193253868 347394309 /nfs/dbraw/zinc/39/43/09/347394309.db2.gz LGXOXYGYEAQLOD-UWVGGRQHSA-N 0 0 243.303 0.559 10 0 BCAERN O=C([O-])[C@@H]1CSC([C@H]2CCC[NH2+]C2)=N1 ZINC000259579223 537989619 /nfs/dbraw/zinc/98/96/19/537989619.db2.gz XALKQFWOLJXIHP-BQBZGAKWSA-N 0 0 214.290 0.585 10 0 BCAERN O=C([O-])[C@H]1CCC[N@@H+]([C@H]2CCCOC2)C1 ZINC000251098478 362838330 /nfs/dbraw/zinc/83/83/30/362838330.db2.gz JOSLNUMGUUMIQH-UWVGGRQHSA-N 0 0 213.277 0.962 10 0 BCAERN Cc1ccccc1C(=O)N1CCO[C@@H](CO)C1 ZINC000168350190 179247404 /nfs/dbraw/zinc/24/74/04/179247404.db2.gz DHWZAIKTQGSDDA-LLVKDONJSA-N 0 0 235.283 0.828 10 0 BCAERN Cc1ccccc1C(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000000019525 179245558 /nfs/dbraw/zinc/24/55/58/179245558.db2.gz NJPWJCRSWNKWDA-VIFPVBQESA-N 0 0 207.229 0.980 10 0 BCAERN COc1ccsc1C(=O)N[C@@H]1CCNC1=O ZINC000616965175 347543763 /nfs/dbraw/zinc/54/37/63/347543763.db2.gz XDZRDAUVMPYGOT-ZCFIWIBFSA-N 0 0 240.284 0.375 10 0 BCAERN O=C(CCc1ccccc1)N[C@@H]1CCNC1=O ZINC000616973371 347543934 /nfs/dbraw/zinc/54/39/34/347543934.db2.gz WFAIEFCVCQVVCK-LLVKDONJSA-N 0 0 232.283 0.624 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1c(O)cccc1F ZINC000616959233 347533235 /nfs/dbraw/zinc/53/32/35/347533235.db2.gz OJQMMZJBMJHVFF-SSDOTTSWSA-N 0 0 238.218 0.150 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H]1CCNC1=O ZINC000616959134 347533285 /nfs/dbraw/zinc/53/32/85/347533285.db2.gz NBXFZWZZZKTTFU-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1Cc2ccccc2C1 ZINC000616959512 347533471 /nfs/dbraw/zinc/53/34/71/347533471.db2.gz RYZIXBIEXGRASJ-GFCCVEGCSA-N 0 0 244.294 0.406 10 0 BCAERN CC(C)n1cccc1C(=O)N[C@@H]1CCNC1=O ZINC000616961469 347536888 /nfs/dbraw/zinc/53/68/88/347536888.db2.gz WWSKKZZAPYAYSR-SECBINFHSA-N 0 0 235.287 0.687 10 0 BCAERN Cc1ncc(C(=O)N[C@@H]2CCNC2=O)s1 ZINC000616966425 347541123 /nfs/dbraw/zinc/54/11/23/347541123.db2.gz PMAAHTADBCBETE-ZCFIWIBFSA-N 0 0 225.273 0.070 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CCCCCC1 ZINC000616964439 347543202 /nfs/dbraw/zinc/54/32/02/347543202.db2.gz JJXAEIWWYZXRMX-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN COc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000616972660 347552099 /nfs/dbraw/zinc/55/20/99/347552099.db2.gz JLONALYTSKUFFT-SECBINFHSA-N 0 0 234.255 0.314 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@@H]1CCNC1=O ZINC000616972833 347552101 /nfs/dbraw/zinc/55/21/01/347552101.db2.gz MOBXEUJLBKKDFO-XFWSIPNHSA-N 0 0 222.288 0.427 10 0 BCAERN O=C(CC1CCCC1)N[C@@H]1CCNC1=O ZINC000616972951 347552114 /nfs/dbraw/zinc/55/21/14/347552114.db2.gz OOFMSTCFPWMWGR-SECBINFHSA-N 0 0 210.277 0.571 10 0 BCAERN CC[C@@H](C)NC(=S)NC1=CCS(=O)(=O)C1 ZINC000012175894 347602463 /nfs/dbraw/zinc/60/24/63/347602463.db2.gz FYOGVNKNEFRYQF-SSDOTTSWSA-N 0 0 248.373 0.561 10 0 BCAERN Cc1ncsc1C(=O)N[C@@H]1CCNC1=O ZINC000616967932 347548253 /nfs/dbraw/zinc/54/82/53/347548253.db2.gz NGKIKYPSRSMIET-ZCFIWIBFSA-N 0 0 225.273 0.070 10 0 BCAERN Cc1ccsc1C(=O)N[C@@H]1CCNC1=O ZINC000616972254 347551245 /nfs/dbraw/zinc/55/12/45/347551245.db2.gz CYLMQRRHHUQCHK-SSDOTTSWSA-N 0 0 224.285 0.675 10 0 BCAERN C[C@@H](CC(F)(F)F)C(=O)N[C@@H]1CCNC1=O ZINC000616972140 347551350 /nfs/dbraw/zinc/55/13/50/347551350.db2.gz APMRFSZNMUZAKM-NTSWFWBYSA-N 0 0 238.209 0.580 10 0 BCAERN Cc1ccccc1NC(=O)CNCC(N)=O ZINC000020056893 179299419 /nfs/dbraw/zinc/29/94/19/179299419.db2.gz CAFQWGFLCUJCBR-UHFFFAOYSA-N 0 0 221.260 0.008 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)c1ccccn1 ZINC000617079404 347871664 /nfs/dbraw/zinc/87/16/64/347871664.db2.gz QJROBNZRUXVJAR-UWVGGRQHSA-N 0 0 247.298 0.437 10 0 BCAERN O=S(=O)(CCC1CCC1)NCC1CC(O)C1 ZINC000304533876 323164744 /nfs/dbraw/zinc/16/47/44/323164744.db2.gz UTEPQZJWJQMNQB-UHFFFAOYSA-N 0 0 247.360 0.867 10 0 BCAERN COC(=O)[C@H]1CO[C@]2(COC3(CCC3)C2)N1 ZINC000669381065 537993687 /nfs/dbraw/zinc/99/36/87/537993687.db2.gz XBNOCDUSXROIIJ-LDYMZIIASA-N 0 0 227.260 0.187 10 0 BCAERN CCCC(C)(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000050497064 323170674 /nfs/dbraw/zinc/17/06/74/323170674.db2.gz HVPJXEHWTKVPQM-MRVPVSSYSA-N 0 0 212.293 0.817 10 0 BCAERN CCCC(=O)c1cn(C)c(=O)n(C)c1=O ZINC000036943497 347977299 /nfs/dbraw/zinc/97/72/99/347977299.db2.gz PNTLSMWODZBTMN-UHFFFAOYSA-N 0 0 210.233 0.067 10 0 BCAERN Nc1cc(Cl)c(F)c(S(N)(=O)=O)c1 ZINC000037055122 348018354 /nfs/dbraw/zinc/01/83/54/348018354.db2.gz JLEGVICAPQAHCL-UHFFFAOYSA-N 0 0 224.644 0.709 10 0 BCAERN COC[C@@H](O)Cc1cn(Cc2cccnc2)nn1 ZINC000616570534 348068582 /nfs/dbraw/zinc/06/85/82/348068582.db2.gz SOOWHSBDGBSLPW-LBPRGKRZSA-N 0 0 248.286 0.271 10 0 BCAERN CC(C)(C)n1nnc(CSC[C@@H](O)CO)n1 ZINC000594448255 348056638 /nfs/dbraw/zinc/05/66/38/348056638.db2.gz DAXGCXBMUNLFJM-ZETCQYMHSA-N 0 0 246.336 0.015 10 0 BCAERN O=C(c1ccccc1)N1C[C@H]2C[C@@H]1C(=O)O2 ZINC000197094403 348102643 /nfs/dbraw/zinc/10/26/43/348102643.db2.gz ZQSSLQPAFZBZOC-NXEZZACHSA-N 0 0 217.224 0.827 10 0 BCAERN CCC[C@H](N[C@@H]1CCNC1=O)C(=O)OCC ZINC000594723679 348108258 /nfs/dbraw/zinc/10/82/58/348108258.db2.gz NCDNIIIGBOXZQV-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN COC(=O)c1cccc(N2CCOCC2=O)c1 ZINC000725244425 537997544 /nfs/dbraw/zinc/99/75/44/537997544.db2.gz PJEQMMPLLUCFFV-UHFFFAOYSA-N 0 0 235.239 0.836 10 0 BCAERN CCO[C@@H]1COCC[C@@]12O[C@@]2(C)C(=O)OC ZINC000669382422 538000056 /nfs/dbraw/zinc/00/00/56/538000056.db2.gz HLEDJKXSBHDBNG-DVVUODLYSA-N 0 0 230.260 0.513 10 0 BCAERN CC(=O)N1CCC(c2nnc(N)s2)CC1 ZINC000669382346 538000128 /nfs/dbraw/zinc/00/01/28/538000128.db2.gz KKCHJXTWEBFOHX-UHFFFAOYSA-N 0 0 226.305 0.846 10 0 BCAERN O=C(NCC1CCCC1)[C@H]1CSCN1 ZINC000037258795 348293658 /nfs/dbraw/zinc/29/36/58/348293658.db2.gz GTCZPEUGRILLIF-SECBINFHSA-N 0 0 214.334 0.955 10 0 BCAERN Cc1ccn(-c2ccc(N)cc2C(N)=O)n1 ZINC000052884969 179399812 /nfs/dbraw/zinc/39/98/12/179399812.db2.gz TZRHYGQDUXTPMH-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN C[C@@H]([N@@H+]1CCOC[C@H]1C(=O)[O-])C1(C)CC1 ZINC000251576687 362888288 /nfs/dbraw/zinc/88/82/88/362888288.db2.gz NIPDJXQPZNCITB-BDAKNGLRSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@H]([N@@H+]1CCOC[C@H]1C(=O)[O-])C1(C)CC1 ZINC000251576701 362888335 /nfs/dbraw/zinc/88/83/35/362888335.db2.gz NIPDJXQPZNCITB-IUCAKERBSA-N 0 0 213.277 0.960 10 0 BCAERN CC[C@@H]1C(=O)NCCN1[C@H]1CCCC1=O ZINC000251754952 362907608 /nfs/dbraw/zinc/90/76/08/362907608.db2.gz UVMHDAHBFDRGRR-BDAKNGLRSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@@H]1CCS(=O)(=O)[C@H]2CCC[C@H]2N1 ZINC000251773862 362912766 /nfs/dbraw/zinc/91/27/66/362912766.db2.gz VKZFSEVUPPZRLG-HLTSFMKQSA-N 0 0 203.307 0.704 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)c1cnn(C)c1 ZINC000669382742 538004307 /nfs/dbraw/zinc/00/43/07/538004307.db2.gz KWBZSWCQSLBWRQ-ZJUUUORDSA-N 0 0 210.233 0.597 10 0 BCAERN CCCn1cc([C@@]2(C)O[C@H]2C(=O)OC)nn1 ZINC000669382755 538004695 /nfs/dbraw/zinc/00/46/95/538004695.db2.gz CJXKQMJJUIFPQX-WCBMZHEXSA-N 0 0 225.248 0.475 10 0 BCAERN Cc1ccnc(S(=O)(=O)NC(C)C)n1 ZINC000095088538 179464064 /nfs/dbraw/zinc/46/40/64/179464064.db2.gz YWZZRHHEZOOQID-UHFFFAOYSA-N 0 0 215.278 0.472 10 0 BCAERN CCOC(=O)c1ccc(N[C@@H]2CCNC2=O)nc1 ZINC000596312561 348504730 /nfs/dbraw/zinc/50/47/30/348504730.db2.gz WEFLCPYDXAXKAZ-SECBINFHSA-N 0 0 249.270 0.559 10 0 BCAERN Cc1cn([C@H]2C=C(CO)CS2)c(=O)[nH]c1=O ZINC000006521227 179560831 /nfs/dbraw/zinc/56/08/31/179560831.db2.gz HBMCKEAJMLDEKW-MRVPVSSYSA-N 0 0 240.284 0.009 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@]1(C)c1cn(C)cn1 ZINC000669383495 538008827 /nfs/dbraw/zinc/00/88/27/538008827.db2.gz RWCRVCRQYDPOAM-RKDXNWHRSA-N 0 0 230.651 0.774 10 0 BCAERN COC(=O)[C@H](C)N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000597116255 348663200 /nfs/dbraw/zinc/66/32/00/348663200.db2.gz XGNAGKZZCJORCO-UJNFCWOMSA-N 0 0 213.277 0.705 10 0 BCAERN COC(=O)[C@@H](C)N[C@@H]1CO[C@H](C2CC2)C1 ZINC000597118346 348663658 /nfs/dbraw/zinc/66/36/58/348663658.db2.gz XGNAGKZZCJORCO-JEZHCXPESA-N 0 0 213.277 0.705 10 0 BCAERN CC(C)(C)NS(=O)(=O)c1c[nH]nc1N ZINC000037471423 348612922 /nfs/dbraw/zinc/61/29/22/348612922.db2.gz PIAGFMLHLBVROU-UHFFFAOYSA-N 0 0 218.282 0.069 10 0 BCAERN Cn1nnnc1S[C@@H]1CCC[C@@H]1O ZINC000037489823 348622647 /nfs/dbraw/zinc/62/26/47/348622647.db2.gz RYUILQJAEKZSJG-NTSWFWBYSA-N 0 0 200.267 0.216 10 0 BCAERN CC(C)OCC(=O)Nc1nnc(N)s1 ZINC000159146681 348643083 /nfs/dbraw/zinc/64/30/83/348643083.db2.gz HSQMRCZHJRPTPR-UHFFFAOYSA-N 0 0 216.266 0.484 10 0 BCAERN O=C([O-])C1=NO[C@]2(C1)C[NH+]1CCC2CC1 ZINC000725246860 538009784 /nfs/dbraw/zinc/00/97/84/538009784.db2.gz ZBTGWIWFOQLKIN-SNVBAGLBSA-N 0 0 210.233 0.312 10 0 BCAERN Cc1cncc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)c1 ZINC000281738652 179663499 /nfs/dbraw/zinc/66/34/99/179663499.db2.gz HJFCJWGJGFTTGN-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN CCn1cc([C@@]2(C)O[C@H]2C(=O)OC)nn1 ZINC000669384433 538015733 /nfs/dbraw/zinc/01/57/33/538015733.db2.gz VXYAEAVWKBVWNV-IONNQARKSA-N 0 0 211.221 0.085 10 0 BCAERN CCC(=O)[C@@H](CC(=O)C(F)F)C(=O)OC ZINC000725248127 538015129 /nfs/dbraw/zinc/01/51/29/538015129.db2.gz LNSPXRKPRYCMNJ-RXMQYKEDSA-N 0 0 222.187 0.979 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CC[C@@H]2OC ZINC000669384449 538015465 /nfs/dbraw/zinc/01/54/65/538015465.db2.gz WHSPDTUALQBISM-ARDNSNSESA-N 0 0 206.625 0.672 10 0 BCAERN CCOC(=O)[C@H](CC(=O)[C@H]1CCOC1)C(C)=O ZINC000725248515 538017282 /nfs/dbraw/zinc/01/72/82/538017282.db2.gz WOIJLXTXEFOAAW-VHSXEESVSA-N 0 0 242.271 0.750 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCCS(=O)(=O)C2 ZINC000669384536 538017403 /nfs/dbraw/zinc/01/74/03/538017403.db2.gz XUXKLWKPAQGEIK-NXEZZACHSA-N 0 0 248.300 0.286 10 0 BCAERN Nc1nc(Br)n([C@H]2CCCOC2)n1 ZINC000725248784 538017936 /nfs/dbraw/zinc/01/79/36/538017936.db2.gz NJJFMJXROAUMFQ-YFKPBYRVSA-N 0 0 247.096 0.974 10 0 BCAERN CCNC(=O)[C@@H](C)n1ccc(=O)c(N)c1 ZINC000725248879 538018757 /nfs/dbraw/zinc/01/87/57/538018757.db2.gz LWYWDLQWSNNHEO-SSDOTTSWSA-N 0 0 209.249 0.128 10 0 BCAERN CCCN(C)c1nc2nc[nH]c2c(N)n1 ZINC000669384714 538016714 /nfs/dbraw/zinc/01/67/14/538016714.db2.gz CEEPIVJBVYQENU-UHFFFAOYSA-N 0 0 206.253 0.733 10 0 BCAERN COC(=O)c1cc(N)cn1[C@H]1CCOC1 ZINC000725249162 538019336 /nfs/dbraw/zinc/01/93/36/538019336.db2.gz RAQJTJSZXHUUGZ-QMMMGPOBSA-N 0 0 210.233 0.818 10 0 BCAERN Cc1cnn(C)c1[C@@H]1NC(=O)[C@H]2CCCCN21 ZINC000285172428 179724632 /nfs/dbraw/zinc/72/46/32/179724632.db2.gz PWAOUKZWDRVLDH-MWLCHTKSSA-N 0 0 234.303 0.711 10 0 BCAERN CCCNC(=O)[C@@H](C)n1ncc(N)c1C ZINC000725249412 538020172 /nfs/dbraw/zinc/02/01/72/538020172.db2.gz ZIPVDAVZIDVOGE-MRVPVSSYSA-N 0 0 210.281 0.861 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1cc(N)nn1 ZINC000725249554 538020994 /nfs/dbraw/zinc/02/09/94/538020994.db2.gz AQKBQWJRTRKMFR-SSDOTTSWSA-N 0 0 211.269 0.021 10 0 BCAERN COC(=O)c1cn(CCC[C@@H](C)O)nn1 ZINC000308881121 349017884 /nfs/dbraw/zinc/01/78/84/349017884.db2.gz FABGGJPYOXGYEM-SSDOTTSWSA-N 0 0 213.237 0.226 10 0 BCAERN Nc1cnn(C[C@H]2CC[C@H](C3CC3)O2)n1 ZINC000725249791 538022944 /nfs/dbraw/zinc/02/29/44/538022944.db2.gz MNYMNJWZIKBICP-RKDXNWHRSA-N 0 0 208.265 0.818 10 0 BCAERN COc1cc(N)cnc1NC(=O)CN(C)C ZINC000616574121 349076396 /nfs/dbraw/zinc/07/63/96/349076396.db2.gz XHIPBXGOOVNBTO-UHFFFAOYSA-N 0 0 224.264 0.173 10 0 BCAERN CCCCNC(=O)[C@H](C)n1ncc(N)n1 ZINC000725250235 538024477 /nfs/dbraw/zinc/02/44/77/538024477.db2.gz CJUPLYYMOLEMHF-ZETCQYMHSA-N 0 0 211.269 0.338 10 0 BCAERN [NH3+][C@@H](CC1CCN(C(=O)C2CC2)CC1)C(=O)[O-] ZINC000616571898 349061693 /nfs/dbraw/zinc/06/16/93/349061693.db2.gz IWYOJOYJASQXGJ-JTQLQIEISA-N 0 0 240.303 0.437 10 0 BCAERN CC(C)n1ccnc1Cn1ncc(N)n1 ZINC000725250372 538026294 /nfs/dbraw/zinc/02/62/94/538026294.db2.gz HUJXTVCTQLMWBJ-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN CC[C@H](C)n1ccc(CS(N)(=O)=O)n1 ZINC000082876014 538027618 /nfs/dbraw/zinc/02/76/18/538027618.db2.gz CTBGIBQSWDEYTC-ZETCQYMHSA-N 0 0 217.294 0.643 10 0 BCAERN CCOC(=O)C[C@H](O)CN1[C@H](C)COC[C@H]1C ZINC000599299906 349140915 /nfs/dbraw/zinc/14/09/15/349140915.db2.gz POEVRGDPWHVASX-MXWKQRLJSA-N 0 0 245.319 0.410 10 0 BCAERN CCOC(=O)C[C@H](O)CN1[C@@H](C)COC[C@@H]1C ZINC000599299905 349141461 /nfs/dbraw/zinc/14/14/61/349141461.db2.gz POEVRGDPWHVASX-DCAQKATOSA-N 0 0 245.319 0.410 10 0 BCAERN Cc1nn(C[C@H]2CCC(=O)N2)c(C)c1N ZINC000308814466 538031823 /nfs/dbraw/zinc/03/18/23/538031823.db2.gz UGVXZLBYPBOYSN-MRVPVSSYSA-N 0 0 208.265 0.361 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@H]3CCC[C@H]3O2)n1 ZINC000725251115 538029225 /nfs/dbraw/zinc/02/92/25/538029225.db2.gz XEDUXSCEYCSBCR-HRDYMLBCSA-N 0 0 208.265 0.818 10 0 BCAERN O=C([O-])C[NH2+][C@@H]1C2CCN(CC2)C12CC2 ZINC000616579537 349160888 /nfs/dbraw/zinc/16/08/88/349160888.db2.gz UPVPCSRKJXYUOJ-SNVBAGLBSA-N 0 0 210.277 0.287 10 0 BCAERN C[C@H](O)C[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251024 538029539 /nfs/dbraw/zinc/02/95/39/538029539.db2.gz CTQZKTQSERIYKH-YUMQZZPRSA-N 0 0 232.305 0.619 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@H]3CCC[C@@H]3O2)n1 ZINC000725251116 538029787 /nfs/dbraw/zinc/02/97/87/538029787.db2.gz XEDUXSCEYCSBCR-VGMNWLOBSA-N 0 0 208.265 0.818 10 0 BCAERN Nc1cnn(CCCOCC(F)(F)F)n1 ZINC000725251304 538030313 /nfs/dbraw/zinc/03/03/13/538030313.db2.gz YRDJLNBZMJKOQR-UHFFFAOYSA-N 0 0 224.186 0.829 10 0 BCAERN Cc1csc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000335890627 179775944 /nfs/dbraw/zinc/77/59/44/179775944.db2.gz MBXPPGYILMILTO-QMMMGPOBSA-N 0 0 238.312 0.809 10 0 BCAERN O=S1(=O)CC[C@@](O)(c2cccs2)C1 ZINC000062961645 349293367 /nfs/dbraw/zinc/29/33/67/349293367.db2.gz KSXAWWJLRSMMHM-QMMMGPOBSA-N 0 0 218.299 0.754 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)N1CCCC[C@H]1CO ZINC000048859175 179836534 /nfs/dbraw/zinc/83/65/34/179836534.db2.gz LAWNSPZKEOIWCX-QMMMGPOBSA-N 0 0 238.291 0.287 10 0 BCAERN CC(C)n1nncc1[C@@H](O)c1cn[nH]c1 ZINC000725253716 538039122 /nfs/dbraw/zinc/03/91/22/538039122.db2.gz HVMARQJAGNFOAC-VIFPVBQESA-N 0 0 207.237 0.664 10 0 BCAERN Cc1nn(C)cc1C[C@H](O)c1cn[nH]c1 ZINC000725253861 538039270 /nfs/dbraw/zinc/03/92/70/538039270.db2.gz NRQVZCRXQKBXGL-JTQLQIEISA-N 0 0 206.249 0.728 10 0 BCAERN CC(C)n1nncc1[C@H](O)c1cn[nH]c1 ZINC000725253715 538039393 /nfs/dbraw/zinc/03/93/93/538039393.db2.gz HVMARQJAGNFOAC-SECBINFHSA-N 0 0 207.237 0.664 10 0 BCAERN CC1(C)COCCN1CC(F)(F)CN ZINC000306354398 538042191 /nfs/dbraw/zinc/04/21/91/538042191.db2.gz HBJMPTCKYAZEKP-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000300863832 349396441 /nfs/dbraw/zinc/39/64/41/349396441.db2.gz JNFRNLOPDZIXKE-IUCAKERBSA-N 0 0 233.333 0.505 10 0 BCAERN CCn1ccnc(N[C@@H]2C[C@H]2CO)c1=O ZINC000309041159 349368027 /nfs/dbraw/zinc/36/80/27/349368027.db2.gz LJLJMZFZJMYJSK-JGVFFNPUSA-N 0 0 209.249 0.056 10 0 BCAERN C[C@@H](O)C(C)(C)N1CCCS1(=O)=O ZINC000128537255 349425290 /nfs/dbraw/zinc/42/52/90/349425290.db2.gz GIXOXVBGCSFRTF-SSDOTTSWSA-N 0 0 207.295 0.181 10 0 BCAERN CC[C@]1(c2ccccc2)C[C@@H](O)C(=O)NC1=O ZINC000005924024 350085922 /nfs/dbraw/zinc/08/59/22/350085922.db2.gz JEBSNHRSQQNHBS-ZWNOBZJWSA-N 0 0 233.267 0.742 10 0 BCAERN C[C@@H]1CC[C@@H]([C@@H]2NC(=S)NC2=O)O1 ZINC000218274115 350087841 /nfs/dbraw/zinc/08/78/41/350087841.db2.gz PFQXOAVRRRPZRH-SRQIZXRXSA-N 0 0 200.263 0.338 10 0 BCAERN Cc1nc(NC(=O)[C@H]2OCC[C@H]2C)n[nH]1 ZINC000153421885 180012665 /nfs/dbraw/zinc/01/26/65/180012665.db2.gz SNXQXAUPMYBWMA-VDTYLAMSSA-N 0 0 210.237 0.477 10 0 BCAERN Cc1nc([C@@H](C[NH3+])CC(=O)[O-])cs1 ZINC000082912426 180039789 /nfs/dbraw/zinc/03/97/89/180039789.db2.gz ZCHOPKRJBOWZRO-ZCFIWIBFSA-N 0 0 200.263 0.969 10 0 BCAERN Cc1nc([C@H](C)NCC(N)=O)c(C)s1 ZINC000020083455 180049570 /nfs/dbraw/zinc/04/95/70/180049570.db2.gz REYOBPQDBKYWNO-YFKPBYRVSA-N 0 0 213.306 0.896 10 0 BCAERN Cc1nc([C@H](C)NS(N)(=O)=O)cs1 ZINC000307740262 180051611 /nfs/dbraw/zinc/05/16/11/180051611.db2.gz HFBIKUOVALUNQF-BYPYZUCNSA-N 0 0 221.307 0.306 10 0 BCAERN Cc1nc([S@@](C)=O)cc([S@@](C)=O)n1 ZINC000207018001 180059817 /nfs/dbraw/zinc/05/98/17/180059817.db2.gz DXYDGJCLHSXJRY-CHWSQXEVSA-N 0 0 218.303 0.260 10 0 BCAERN CN[C@H](C(=O)OC)[C@@H](C)n1nccc1C ZINC000725255892 538054468 /nfs/dbraw/zinc/05/44/68/538054468.db2.gz GRPUGTWMFVBGCW-BDAKNGLRSA-N 0 0 211.265 0.514 10 0 BCAERN CCc1noc(C[C@H](O)c2ccnn2C)n1 ZINC000725257432 538062533 /nfs/dbraw/zinc/06/25/33/538062533.db2.gz PAZYBATYXAAOGF-QMMMGPOBSA-N 0 0 222.248 0.642 10 0 BCAERN COCc1noc(C[C@H](O)c2ccnn2C)n1 ZINC000725257302 538062559 /nfs/dbraw/zinc/06/25/59/538062559.db2.gz NWLJBGAPWVFGSY-QMMMGPOBSA-N 0 0 238.247 0.226 10 0 BCAERN O=C([O-])c1c(Cl)ccnc1N1CC[NH2+]CC1 ZINC000725256488 538057938 /nfs/dbraw/zinc/05/79/38/538057938.db2.gz PZNPLPUGYGZYCK-UHFFFAOYSA-N 0 0 241.678 0.843 10 0 BCAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)C1CC1 ZINC000081581514 180110925 /nfs/dbraw/zinc/11/09/25/180110925.db2.gz BKFLTDXQFXXFFA-SECBINFHSA-N 0 0 220.276 0.948 10 0 BCAERN CCC[C@@H](NC(=O)[C@H]([NH3+])C(C)(C)C)C(=O)[O-] ZINC000162681285 350160145 /nfs/dbraw/zinc/16/01/45/350160145.db2.gz DOOHMGGMPJWZIK-SFYZADRCSA-N 0 0 230.308 0.729 10 0 BCAERN Cc1nc2nc(N3CCCC3)nn2c(NN)c1C ZINC000057329189 180114474 /nfs/dbraw/zinc/11/44/74/180114474.db2.gz BHERCMURGVGXAB-UHFFFAOYSA-N 0 0 247.306 0.627 10 0 BCAERN CCOC(=O)Cn1ccc(-c2ccnn2C)n1 ZINC000725256814 538058921 /nfs/dbraw/zinc/05/89/21/538058921.db2.gz AFYFRQSSLAHPLM-UHFFFAOYSA-N 0 0 234.259 0.847 10 0 BCAERN Cc1nc2ccccc2c(=O)n1C(N)=O ZINC000049069199 180101595 /nfs/dbraw/zinc/10/15/95/180101595.db2.gz AQKVZDFRTSHSNR-UHFFFAOYSA-N 0 0 203.201 0.632 10 0 BCAERN Cc1nc2ccccc2nc1NCC(N)=O ZINC000055373437 180105316 /nfs/dbraw/zinc/10/53/16/180105316.db2.gz KSQWKFPCPLYKPJ-UHFFFAOYSA-N 0 0 216.244 0.835 10 0 BCAERN Cn1nccc1-c1nc2cnccn2c1N ZINC000725257385 538062939 /nfs/dbraw/zinc/06/29/39/538062939.db2.gz MQVFYNLGXKDHHJ-UHFFFAOYSA-N 0 0 214.232 0.712 10 0 BCAERN Cc1nc2nc(=O)cc(-c3ccnn3C)n2[nH]1 ZINC000725257382 538063481 /nfs/dbraw/zinc/06/34/81/538063481.db2.gz MNKKHGPFXIHKPX-UHFFFAOYSA-N 0 0 230.231 0.127 10 0 BCAERN Cc1ncc(CNCc2nc[nH]n2)s1 ZINC000037919008 180154346 /nfs/dbraw/zinc/15/43/46/180154346.db2.gz CEKOBGWORNAICL-UHFFFAOYSA-N 0 0 209.278 0.859 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CC[C@H](O)C1 ZINC000061707240 180163973 /nfs/dbraw/zinc/16/39/73/180163973.db2.gz INKANUHZUFHIPJ-VIFPVBQESA-N 0 0 221.260 0.179 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@@H]1CCCO1 ZINC000038094822 180164202 /nfs/dbraw/zinc/16/42/02/180164202.db2.gz YRRKGWAOTJVSEP-JTQLQIEISA-N 0 0 235.287 0.881 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@H](C)O ZINC000038095124 180164590 /nfs/dbraw/zinc/16/45/90/180164590.db2.gz SWFHIBNZSTZFRE-LURJTMIESA-N 0 0 209.249 0.083 10 0 BCAERN Cc1ncc([C@H]2NC(=O)[C@H]3COCCN32)s1 ZINC000093883950 180175387 /nfs/dbraw/zinc/17/53/87/180175387.db2.gz WAQUPCREWDXTSG-APPZFPTMSA-N 0 0 239.300 0.281 10 0 BCAERN C[C@@H]1C[C@@H](O)CN1C(=O)N1CCSCC1 ZINC000335126722 133793219 /nfs/dbraw/zinc/79/32/19/133793219.db2.gz MIVBJCFUCUYEJX-RKDXNWHRSA-N 0 0 230.333 0.610 10 0 BCAERN CCc1nc2nc(=O)cc(-c3ccnn3C)n2[nH]1 ZINC000725257794 538068068 /nfs/dbraw/zinc/06/80/68/538068068.db2.gz WXGYZKKLDNVOBF-UHFFFAOYSA-N 0 0 244.258 0.381 10 0 BCAERN Cn1ccs/c1=N\C(=O)[C@H]1CCCCN1 ZINC000237920640 191072434 /nfs/dbraw/zinc/07/24/34/191072434.db2.gz FRLIPGBPUGPWAK-GLFQRJSBSA-N 0 0 225.317 0.656 10 0 BCAERN CCCCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345552194 168618031 /nfs/dbraw/zinc/61/80/31/168618031.db2.gz ZUVCXEVFQNMKFO-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN Cc1nccc(CNCC(=O)N2CCCC2)n1 ZINC000038038040 180190091 /nfs/dbraw/zinc/19/00/91/180190091.db2.gz WMVFOKATMFETGD-UHFFFAOYSA-N 0 0 234.303 0.497 10 0 BCAERN Cc1nccc(C[NH2+][C@@H](C)CC(=O)[O-])n1 ZINC000038037909 180190979 /nfs/dbraw/zinc/19/09/79/180190979.db2.gz YOKMLFSCSBGTJO-ZETCQYMHSA-N 0 0 209.249 0.738 10 0 BCAERN Cc1nccc(CN[C@H]2CCCNC2=O)n1 ZINC000054790903 180192946 /nfs/dbraw/zinc/19/29/46/180192946.db2.gz UPTKTTMBPDHXCS-JTQLQIEISA-N 0 0 220.276 0.153 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2ncc(C)cn2)C1 ZINC000344737628 490384974 /nfs/dbraw/zinc/38/49/74/490384974.db2.gz OFQIBPKMRSFVOA-GHMZBOCLSA-N 0 0 237.303 0.367 10 0 BCAERN Cc1ncc2c(c1O)[C@@H](N1CCOCC1)OC2 ZINC000038392659 180178595 /nfs/dbraw/zinc/17/85/95/180178595.db2.gz WBUUALONSKFMFD-LBPRGKRZSA-N 0 0 236.271 0.957 10 0 BCAERN Cc1nccc(CNCC(=O)N2CCCCC2)n1 ZINC000038038019 180189955 /nfs/dbraw/zinc/18/99/55/180189955.db2.gz SMUDFFOPYFASDL-UHFFFAOYSA-N 0 0 248.330 0.887 10 0 BCAERN Cc1ncccc1CN1CCO[C@H](CO)C1 ZINC000128406479 180221562 /nfs/dbraw/zinc/22/15/62/180221562.db2.gz LZLICZKOQSRXAM-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN O=C([O-])c1ccnc2c1cnn2C1C[NH2+]C1 ZINC000725258903 538076978 /nfs/dbraw/zinc/07/69/78/538076978.db2.gz JMHSBHPDKWBJBM-UHFFFAOYSA-N 0 0 218.216 0.274 10 0 BCAERN O[C@H]1COC[C@@H]1OC1CCC2(CC1)OCCO2 ZINC000304194180 350238269 /nfs/dbraw/zinc/23/82/69/350238269.db2.gz BBLAAGHTPJFXCO-QWRGUYRKSA-N 0 0 244.287 0.448 10 0 BCAERN C[C@@H](O)CCn1nc(N)nc1Br ZINC000231803065 538076308 /nfs/dbraw/zinc/07/63/08/538076308.db2.gz LFCCNASPKNKSBH-SCSAIBSYSA-N 0 0 235.085 0.394 10 0 BCAERN Cn1cc2c(n1)CN[C@@H]2C(=O)OC(C)(C)C ZINC000725259757 538081047 /nfs/dbraw/zinc/08/10/47/538081047.db2.gz IEQCSNASFPRMOW-VIFPVBQESA-N 0 0 223.276 0.906 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccccc1OC ZINC000034061774 350253254 /nfs/dbraw/zinc/25/32/54/350253254.db2.gz PZFPLOLENVKUCA-VIFPVBQESA-N 0 0 209.245 0.738 10 0 BCAERN CCC[C@H](SC[C@H](O)CO)C(=O)OCC ZINC000147964579 191091145 /nfs/dbraw/zinc/09/11/45/191091145.db2.gz IYFUCRNGMKEOHT-BDAKNGLRSA-N 0 0 236.333 0.805 10 0 BCAERN CCC[C@H](SC[C@@H](O)CO)C(=O)OCC ZINC000147965010 191091739 /nfs/dbraw/zinc/09/17/39/191091739.db2.gz IYFUCRNGMKEOHT-IUCAKERBSA-N 0 0 236.333 0.805 10 0 BCAERN CCOC(=O)[C@@H]1CCNC[C@@H](F)C1=O ZINC000725261884 538086997 /nfs/dbraw/zinc/08/69/97/538086997.db2.gz LYGLTQCGKGAMKG-RNFRBKRXSA-N 0 0 203.213 0.066 10 0 BCAERN NC(=O)OCc1cn(-c2cccc(CO)c2)nn1 ZINC000725263072 538089797 /nfs/dbraw/zinc/08/97/97/538089797.db2.gz JFARXQQEFKYYCR-UHFFFAOYSA-N 0 0 248.242 0.769 10 0 BCAERN S=c1[nH]ccn1C[C@@H]1COCCO1 ZINC000038062705 350300950 /nfs/dbraw/zinc/30/09/50/350300950.db2.gz CMVUUOVKAGHSRP-SSDOTTSWSA-N 0 0 200.263 0.961 10 0 BCAERN Cc1ncn(CCC[NH+](C)C)c1CC(=O)[O-] ZINC000098124988 180286466 /nfs/dbraw/zinc/28/64/66/180286466.db2.gz YBOBEBLDUWWVHP-UHFFFAOYSA-N 0 0 225.292 0.770 10 0 BCAERN C[C@@H]1CN(C2(CC(=O)[O-])C[NH2+]C2)CCS1 ZINC000225751131 350372216 /nfs/dbraw/zinc/37/22/16/350372216.db2.gz QHPHPVVDMDUKEJ-MRVPVSSYSA-N 0 0 230.333 0.240 10 0 BCAERN COC(=O)C(=O)NC[C@]12C[C@H]1COC21CCC1 ZINC000725264324 538090892 /nfs/dbraw/zinc/09/08/92/538090892.db2.gz HPZNRNGDDCGTDA-GZMMTYOYSA-N 0 0 239.271 0.235 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)[C@H]1CCC(=O)N1 ZINC000082280111 180344052 /nfs/dbraw/zinc/34/40/52/180344052.db2.gz NDYGNPGBGMVOSS-MRVPVSSYSA-N 0 0 236.275 0.254 10 0 BCAERN Cc1nn(C)c(N(C)C2CCOCC2)c1N ZINC000036320458 180351954 /nfs/dbraw/zinc/35/19/54/180351954.db2.gz PGTXPCKMIVIYGF-UHFFFAOYSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N(CC(N)=O)C(C)C)c1N ZINC000042428386 180353576 /nfs/dbraw/zinc/35/35/76/180353576.db2.gz MXWVZHIZEARDTK-UHFFFAOYSA-N 0 0 225.296 0.011 10 0 BCAERN Cc1nn(C)c(N)c1[C@@](O)(C[NH3+])C(F)(F)F ZINC000050197514 180355840 /nfs/dbraw/zinc/35/58/40/180355840.db2.gz GSKVZFWZYWPGAA-ZETCQYMHSA-N 0 0 238.213 0.019 10 0 BCAERN Cc1nn(C)c(NC2CC[NH+](C)CC2)c1N ZINC000036749345 180358250 /nfs/dbraw/zinc/35/82/50/180358250.db2.gz GIYMGLIHIACBLH-UHFFFAOYSA-N 0 0 223.324 0.817 10 0 BCAERN Cc1nn(C)c(NC[C@@H]2CCOC2)c1N ZINC000061146735 180358253 /nfs/dbraw/zinc/35/82/53/180358253.db2.gz JELFODIUCPFARC-QMMMGPOBSA-N 0 0 210.281 0.759 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccncn2)CC1 ZINC000616592239 350443561 /nfs/dbraw/zinc/44/35/61/350443561.db2.gz CALHNHNYVGYYMY-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN Cc1nn(C)c2sc(C(N)=O)c(N)c12 ZINC000063539687 180365773 /nfs/dbraw/zinc/36/57/73/180365773.db2.gz OULGHWYAFYSZGK-UHFFFAOYSA-N 0 0 210.262 0.624 10 0 BCAERN Cc1nn(C)cc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000231564338 180369618 /nfs/dbraw/zinc/36/96/18/180369618.db2.gz ROOBOHKWFNKJEK-ONGXEEELSA-N 0 0 237.303 0.619 10 0 BCAERN C=CCCC(=O)N[C@@H](C)C(=O)OCC#N ZINC000034451999 350469236 /nfs/dbraw/zinc/46/92/36/350469236.db2.gz WVUWLXSPXZGTRD-QMMMGPOBSA-N 0 0 210.233 0.524 10 0 BCAERN O=C([C@@H]1CCCCO1)N1CC[C@@H](CCO)C1 ZINC000162945719 350481204 /nfs/dbraw/zinc/48/12/04/350481204.db2.gz LVWVXQBWLOPFRZ-QWRGUYRKSA-N 0 0 227.304 0.786 10 0 BCAERN C[C@]1(C(=O)N2CC[C@@H](CCO)C2)CCCO1 ZINC000162948535 350481961 /nfs/dbraw/zinc/48/19/61/350481961.db2.gz OLVLEMLEEYONKC-CMPLNLGQSA-N 0 0 227.304 0.786 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@@H](CCO)C2)CCCO1 ZINC000162948627 350482307 /nfs/dbraw/zinc/48/23/07/350482307.db2.gz OLVLEMLEEYONKC-JQWIXIFHSA-N 0 0 227.304 0.786 10 0 BCAERN Cc1nn(Cc2ncccn2)c(C)c1N ZINC000054459840 180392191 /nfs/dbraw/zinc/39/21/91/180392191.db2.gz ADJDCFOVHRQKTN-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N)c1Cl ZINC000043664873 180392478 /nfs/dbraw/zinc/39/24/78/180392478.db2.gz NVFDAVPHXDEYBJ-ZCFIWIBFSA-N 0 0 249.723 0.787 10 0 BCAERN Cc1nn([C@@H](C)C(=O)NC2CC2)c(C)c1N ZINC000020420518 180392669 /nfs/dbraw/zinc/39/26/69/180392669.db2.gz KOFJMXPCWDMPGI-QMMMGPOBSA-N 0 0 222.292 0.922 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)CCCC(=O)[O-])C2 ZINC000725265741 538094252 /nfs/dbraw/zinc/09/42/52/538094252.db2.gz YFLXDJBWAVADFY-AEJSXWLSSA-N 0 0 240.303 0.580 10 0 BCAERN Cc1nn(CCC(=O)NC2CC2)c(C)c1N ZINC000054049897 180387566 /nfs/dbraw/zinc/38/75/66/180387566.db2.gz LKWJXGDQAQDMCA-UHFFFAOYSA-N 0 0 222.292 0.751 10 0 BCAERN CCOC(=O)CCN1CCn2ccnc2C1 ZINC000060394384 350500307 /nfs/dbraw/zinc/50/03/07/350500307.db2.gz OJGWPLUPVSYZAX-UHFFFAOYSA-N 0 0 223.276 0.652 10 0 BCAERN CCn1cnnc1[C@H]1CCS(=O)(=O)C1 ZINC000228234601 350534666 /nfs/dbraw/zinc/53/46/66/350534666.db2.gz FDXNMSWTPYBVPP-ZETCQYMHSA-N 0 0 215.278 0.200 10 0 BCAERN C[C@@H](NC(=O)N[C@@H](C)c1nncn1C)C1CC1 ZINC000043841480 323378277 /nfs/dbraw/zinc/37/82/77/323378277.db2.gz KBTFGVGLGCPXHA-SFYZADRCSA-N 0 0 237.307 0.974 10 0 BCAERN CC[C@H](NS(=O)(=O)N(C)C)C(C)C ZINC000066334613 350577916 /nfs/dbraw/zinc/57/79/16/350577916.db2.gz BVTQXZCUXAEOQW-QMMMGPOBSA-N 0 0 208.327 0.817 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccnnc2)CC1 ZINC000616594654 350596189 /nfs/dbraw/zinc/59/61/89/350596189.db2.gz QGNIVVXGGPDHPL-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN OCCN1CCO[C@@H](c2ccon2)CC1 ZINC000616594539 350596248 /nfs/dbraw/zinc/59/62/48/350596248.db2.gz FQQUFJZNVNDTGF-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN CC(C)[C@]1(C(=O)[O-])C[C@H]1C(=O)N1CC[NH2+]CC1 ZINC000725267287 538097418 /nfs/dbraw/zinc/09/74/18/538097418.db2.gz XVVIJKPZVXBDLV-JOYOIKCWSA-N 0 0 240.303 0.165 10 0 BCAERN COC(=O)c1cn(Cc2cccc(OC)n2)nn1 ZINC000231844152 350640017 /nfs/dbraw/zinc/64/00/17/350640017.db2.gz OWCWNCXDYIIYQU-UHFFFAOYSA-N 0 0 248.242 0.517 10 0 BCAERN Cc1nnsc1C(=O)N[C@H](C)[C@@H](C)O ZINC000307260898 180456031 /nfs/dbraw/zinc/45/60/31/180456031.db2.gz UDSSTRWSLNUQCA-INEUFUBQSA-N 0 0 215.278 0.346 10 0 BCAERN OCCN1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616597488 350651594 /nfs/dbraw/zinc/65/15/94/350651594.db2.gz ABUHCICXASOQKV-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN CC(C)N1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616597562 350652361 /nfs/dbraw/zinc/65/23/61/350652361.db2.gz BHVLMWVYVXNZHA-SNVBAGLBSA-N 0 0 210.281 0.977 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cccnn2)C1 ZINC000616597812 350653295 /nfs/dbraw/zinc/65/32/95/350653295.db2.gz LQRCFXQVXVAOFQ-VIFPVBQESA-N 0 0 237.259 0.659 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@H]1CCCCO1 ZINC000384953807 350671778 /nfs/dbraw/zinc/67/17/78/350671778.db2.gz GNBJEQFCAQMEOT-OUAUKWLOSA-N 0 0 227.304 0.927 10 0 BCAERN CCC(C)(C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000096731212 350683612 /nfs/dbraw/zinc/68/36/12/350683612.db2.gz BYPPHNXFZPRRIV-QMMMGPOBSA-N 0 0 212.293 0.770 10 0 BCAERN CC(=O)NCCNc1nccnc1N(C)C ZINC000302193598 191119837 /nfs/dbraw/zinc/11/98/37/191119837.db2.gz MXUWCNHTKCLYFQ-UHFFFAOYSA-N 0 0 223.280 0.091 10 0 BCAERN OCCN1CCCO[C@@H](c2ccon2)C1 ZINC000616599666 350754969 /nfs/dbraw/zinc/75/49/69/350754969.db2.gz YOESITXIEBLFRO-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN CC(C)N1CCCC[C@@H]1S(N)(=O)=O ZINC000616613918 350815035 /nfs/dbraw/zinc/81/50/35/350815035.db2.gz DYHBDUBWYNFGNU-QMMMGPOBSA-N 0 0 206.311 0.495 10 0 BCAERN Cn1nnnc1CC(=O)c1ccccc1 ZINC000063023495 350782344 /nfs/dbraw/zinc/78/23/44/350782344.db2.gz KITPGOBUTFZBFW-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccccc2C(N)=O)C1 ZINC000616601833 350787389 /nfs/dbraw/zinc/78/73/89/350787389.db2.gz IZSWBCRPOXSNAB-GFCCVEGCSA-N 0 0 247.298 0.278 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@H]1c1ccccc1C(=O)[O-] ZINC000616605084 350794229 /nfs/dbraw/zinc/79/42/29/350794229.db2.gz RNDZTWLBQVCVKO-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN Nc1ncccc1[C@@H]1CCCN1S(N)(=O)=O ZINC000616609742 350803512 /nfs/dbraw/zinc/80/35/12/350803512.db2.gz HAYBJLRNLWKRCM-QMMMGPOBSA-N 0 0 242.304 0.004 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cocn1 ZINC000616609651 350803642 /nfs/dbraw/zinc/80/36/42/350803642.db2.gz HAIMRFMTJRZUMT-QMMMGPOBSA-N 0 0 216.262 0.771 10 0 BCAERN Nc1ccccc1[C@H]1CCN(S(N)(=O)=O)C1 ZINC000616610750 350807030 /nfs/dbraw/zinc/80/70/30/350807030.db2.gz BZPUAHUALACVKE-QMMMGPOBSA-N 0 0 241.316 0.262 10 0 BCAERN CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC1=O ZINC000005759839 191123056 /nfs/dbraw/zinc/12/30/56/191123056.db2.gz UPOUGDHEEGKEGS-BDAKNGLRSA-N 0 0 212.293 0.672 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cnoc2)C1 ZINC000616611396 350809385 /nfs/dbraw/zinc/80/93/85/350809385.db2.gz DNGXMYSQEXNXIJ-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN NC(=O)c1ccccc1[C@H]1CCN(C(N)=O)C1 ZINC000616611030 350809978 /nfs/dbraw/zinc/80/99/78/350809978.db2.gz IESKVGIONMXZAW-QMMMGPOBSA-N 0 0 233.271 0.654 10 0 BCAERN CC1(O)CN(c2nc(Cl)c(CO)s2)C1 ZINC000306682257 350838105 /nfs/dbraw/zinc/83/81/05/350838105.db2.gz QPQQRAMUYVICHH-UHFFFAOYSA-N 0 0 234.708 0.860 10 0 BCAERN CC(C)N1C(=O)CN[C@@]12CCSC2 ZINC000306691321 350844903 /nfs/dbraw/zinc/84/49/03/350844903.db2.gz NOZYIOUOHCCWRU-VIFPVBQESA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCO[C@@H](C(=O)[O-])C2)[C@H]1C ZINC000306694616 350846527 /nfs/dbraw/zinc/84/65/27/350846527.db2.gz UWSDSPSSAQKQIR-XFWSIPNHSA-N 0 0 213.277 0.816 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCO[C@H](C(=O)[O-])C2)[C@@H]1C ZINC000306694611 350847050 /nfs/dbraw/zinc/84/70/50/350847050.db2.gz UWSDSPSSAQKQIR-IMSYWVGJSA-N 0 0 213.277 0.816 10 0 BCAERN CO[C@@H]1COCC[C@]12CC(=O)CCO2 ZINC000306698423 350847959 /nfs/dbraw/zinc/84/79/59/350847959.db2.gz CMRWRRCQGSVNBW-ZJUUUORDSA-N 0 0 200.234 0.540 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cncnc1 ZINC000616615535 350848374 /nfs/dbraw/zinc/84/83/74/350848374.db2.gz OXKNGRQACORWDO-SECBINFHSA-N 0 0 242.304 0.207 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cn[nH]n1 ZINC000616615721 350848805 /nfs/dbraw/zinc/84/88/05/350848805.db2.gz WOJARQOLWKRNGB-MRVPVSSYSA-N 0 0 230.293 0.291 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1c[nH]cn1 ZINC000616615983 350852523 /nfs/dbraw/zinc/85/25/23/350852523.db2.gz IQHRGXKICMAATP-QMMMGPOBSA-N 0 0 230.293 0.140 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccno1 ZINC000616616211 350854489 /nfs/dbraw/zinc/85/44/89/350854489.db2.gz OQBWRWHIBYOSEZ-ZETCQYMHSA-N 0 0 231.277 0.405 10 0 BCAERN CCN1CC(=O)N[C@@]12CCCSC2 ZINC000306708063 350856540 /nfs/dbraw/zinc/85/65/40/350856540.db2.gz NNSKDOJKSWPWAX-VIFPVBQESA-N 0 0 200.307 0.661 10 0 BCAERN CCNS(=O)(=O)[C@H]1[C@H](C)COC[C@@H]1C ZINC000248377820 350860042 /nfs/dbraw/zinc/86/00/42/350860042.db2.gz HUHFJOQZHLIAJB-BRPSZJMVSA-N 0 0 221.322 0.597 10 0 BCAERN CCS(=O)(=O)[C@H](C)c1nncn1C ZINC000306676647 350828605 /nfs/dbraw/zinc/82/86/05/350828605.db2.gz WRTBBGAMSMWHPN-ZCFIWIBFSA-N 0 0 203.267 0.311 10 0 BCAERN CC(C)(O)C(=O)N1CC[C@@H](O)C1(C)C ZINC000306732278 350902709 /nfs/dbraw/zinc/90/27/09/350902709.db2.gz RPXBHZGSAXFJMN-SSDOTTSWSA-N 0 0 201.266 0.129 10 0 BCAERN CSCCN1C(=O)NC[C@@H](C)C1=O ZINC000306734961 350904299 /nfs/dbraw/zinc/90/42/99/350904299.db2.gz VKXWSQWVPZLCAW-ZCFIWIBFSA-N 0 0 202.279 0.537 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(N)=S ZINC000222375391 350913938 /nfs/dbraw/zinc/91/39/38/350913938.db2.gz DXXWHZKYUZCXIL-QYNIQEEDSA-N 0 0 216.306 0.345 10 0 BCAERN CS(=O)(=O)N1CCC(c2cncnc2)CC1 ZINC000616620131 350933674 /nfs/dbraw/zinc/93/36/74/350933674.db2.gz NBVBNBCOTAMTMS-UHFFFAOYSA-N 0 0 241.316 0.616 10 0 BCAERN C[C@@H]1C[S@@](=O)C[C@@H](C(F)(F)F)N1 ZINC000228656027 350936495 /nfs/dbraw/zinc/93/64/95/350936495.db2.gz WFKWIRSLUWJZLU-KJIVDTOLSA-N 0 0 201.213 0.658 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)[C@H]2CCS(=O)(=O)C2)O1 ZINC000251927170 362987165 /nfs/dbraw/zinc/98/71/65/362987165.db2.gz VADZATXTNCCAKF-VGMNWLOBSA-N 0 0 232.301 0.558 10 0 BCAERN CC[C@H]1CC[C@@H](C)N(S(N)(=O)=O)C1 ZINC000306715855 350875087 /nfs/dbraw/zinc/87/50/87/350875087.db2.gz SOBGCEVBPQHCSD-SFYZADRCSA-N 0 0 206.311 0.700 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ccon2)C1 ZINC000616617818 350876780 /nfs/dbraw/zinc/87/67/80/350876780.db2.gz MAFFSZDDZGWBBJ-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN CNc1nc(N)c(C(=O)NC(C)C)s1 ZINC000128900973 350886388 /nfs/dbraw/zinc/88/63/88/350886388.db2.gz SUAVXTVFEPBVEY-UHFFFAOYSA-N 0 0 214.294 0.905 10 0 BCAERN Cc1occc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000336505583 180538041 /nfs/dbraw/zinc/53/80/41/180538041.db2.gz WEZPXHRKZUQTQW-OIBJUYFYSA-N 0 0 236.271 0.985 10 0 BCAERN O=[S@@](Nc1nc[nH]n1)C1CCCC1 ZINC000306761619 350986124 /nfs/dbraw/zinc/98/61/24/350986124.db2.gz XELYFGIBPWZBQS-CYBMUJFWSA-N 0 0 200.267 0.823 10 0 BCAERN CC(C)(Br)C(=O)N1CCOC1 ZINC000306761795 350987768 /nfs/dbraw/zinc/98/77/68/350987768.db2.gz CXVKZFHQPOTGLW-UHFFFAOYSA-N 0 0 222.082 0.976 10 0 BCAERN O=C([O-])c1ccnc(C2CC[NH2+]CC2)n1 ZINC000214800179 350994829 /nfs/dbraw/zinc/99/48/29/350994829.db2.gz ZUACSGCVOVXYSA-UHFFFAOYSA-N 0 0 207.233 0.642 10 0 BCAERN C[S@](=O)CCC(=O)Nc1cn[nH]c1 ZINC000159830027 351009474 /nfs/dbraw/zinc/00/94/74/351009474.db2.gz LTSLWVFLZUSZBH-CYBMUJFWSA-N 0 0 201.251 0.117 10 0 BCAERN Cn1cc([C@H](O)c2cnc(N)s2)cn1 ZINC000159808855 351003795 /nfs/dbraw/zinc/00/37/95/351003795.db2.gz WTPYZUGFGLNOEW-ZETCQYMHSA-N 0 0 210.262 0.541 10 0 BCAERN NC(=O)CNc1ccncc1Br ZINC000159808206 351004071 /nfs/dbraw/zinc/00/40/71/351004071.db2.gz PXGCQOASMQTJPY-UHFFFAOYSA-N 0 0 230.065 0.741 10 0 BCAERN COCc1[nH]c(=O)[nH]c(=O)c1Br ZINC000159856135 351018872 /nfs/dbraw/zinc/01/88/72/351018872.db2.gz NDEQBGYXCPTRBU-UHFFFAOYSA-N 0 0 235.037 0.384 10 0 BCAERN CC(CO)(CO)Nc1ncccc1F ZINC000129275085 351019220 /nfs/dbraw/zinc/01/92/20/351019220.db2.gz PCWQFVZFPJCBAY-UHFFFAOYSA-N 0 0 200.213 0.376 10 0 BCAERN Cc1nnc(NC(C)(CO)CO)s1 ZINC000129269773 351022814 /nfs/dbraw/zinc/02/28/14/351022814.db2.gz QXFWIHUGCAWQCU-UHFFFAOYSA-N 0 0 203.267 0.002 10 0 BCAERN CC(CO)(CO)Nc1nsnc1Cl ZINC000129284461 351025962 /nfs/dbraw/zinc/02/59/62/351025962.db2.gz XNUURIBNEFVXGM-UHFFFAOYSA-N 0 0 223.685 0.347 10 0 BCAERN Cc1nsc(C(=O)N2CCSC2)n1 ZINC000306787161 351035358 /nfs/dbraw/zinc/03/53/58/351035358.db2.gz QCFNLQQLHYJOQB-UHFFFAOYSA-N 0 0 215.303 0.993 10 0 BCAERN CCOC(=O)N1CCCCC[C@@H]1C(N)=O ZINC000616621439 351035509 /nfs/dbraw/zinc/03/55/09/351035509.db2.gz DYTYHNQLJHZARD-MRVPVSSYSA-N 0 0 214.265 0.873 10 0 BCAERN CC(C)C1(O)CN(c2ncc(N)s2)C1 ZINC000306789961 351039407 /nfs/dbraw/zinc/03/94/07/351039407.db2.gz UOBGWDICVGMMHX-UHFFFAOYSA-N 0 0 213.306 0.932 10 0 BCAERN C[C@@H]1CSC[C@H]1N1CC(=O)NC1=O ZINC000306795316 351042578 /nfs/dbraw/zinc/04/25/78/351042578.db2.gz INWFPOCDJJFQMD-PHDIDXHHSA-N 0 0 200.263 0.290 10 0 BCAERN Cn1cc(C(=O)Cc2ccncc2)nn1 ZINC000306793980 351042721 /nfs/dbraw/zinc/04/27/21/351042721.db2.gz FMOLKGKZUMCLAF-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN C[C@@H](CN1CCCNC1=O)[S@@](C)=O ZINC000228687025 351044764 /nfs/dbraw/zinc/04/47/64/351044764.db2.gz MDEPBIPLMWKNQM-WPPNPWJKSA-N 0 0 204.295 0.169 10 0 BCAERN CCN1CC(NC2N=NC(=S)S2)C1 ZINC000306802814 351055148 /nfs/dbraw/zinc/05/51/48/351055148.db2.gz UMHRNCXFINZRPH-UHFFFAOYSA-N 0 0 216.335 0.943 10 0 BCAERN CNC1=N[C@H](CC(C)(C)SC)C(=O)N1 ZINC000306808262 351060732 /nfs/dbraw/zinc/06/07/32/351060732.db2.gz OLSDODNJEMXGGP-ZCFIWIBFSA-N 0 0 215.322 0.592 10 0 BCAERN C[S@@](=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000306808770 351063041 /nfs/dbraw/zinc/06/30/41/351063041.db2.gz PZYAQLLZHLSKOT-OLZXVPHOSA-N 0 0 217.212 0.279 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C(C)(C)C1 ZINC000306810183 351063757 /nfs/dbraw/zinc/06/37/57/351063757.db2.gz TUHYFDPBZOTJPF-BDAKNGLRSA-N 0 0 215.293 0.942 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2conn2)C1 ZINC000616629487 351100674 /nfs/dbraw/zinc/10/06/74/351100674.db2.gz RRTWCTIXXBHEOF-QMMMGPOBSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cc[nH]n2)CC1 ZINC000616630247 351102413 /nfs/dbraw/zinc/10/24/13/351102413.db2.gz NKKDUGTYVONBIB-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN NC(=O)N1CCC[C@@H](n2ccnc2)CC1 ZINC000616630445 351102642 /nfs/dbraw/zinc/10/26/42/351102642.db2.gz YHNOCYHOBSRIBI-SECBINFHSA-N 0 0 208.265 0.989 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](C(F)F)C1 ZINC000616631446 351105049 /nfs/dbraw/zinc/10/50/49/351105049.db2.gz VTUUUUWUMQUJKK-LURJTMIESA-N 0 0 228.264 0.557 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2cocn2)C1 ZINC000616631450 351105240 /nfs/dbraw/zinc/10/52/40/351105240.db2.gz VXLKEHVTFNEBKR-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CO[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000616631580 351105273 /nfs/dbraw/zinc/10/52/73/351105273.db2.gz CVEMGEBKIZSSOF-MRVPVSSYSA-N 0 0 216.281 0.799 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2c[nH]cn2)C1 ZINC000616631530 351105374 /nfs/dbraw/zinc/10/53/74/351105374.db2.gz ZXMMLQZEWGSAGQ-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ncco2)CC1 ZINC000616631322 351105498 /nfs/dbraw/zinc/10/54/98/351105498.db2.gz XLULLPNSCZAMKN-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](n2cccn2)CC1 ZINC000616627192 351107853 /nfs/dbraw/zinc/10/78/53/351107853.db2.gz FTXRWYUNYKZDRD-SECBINFHSA-N 0 0 244.320 0.114 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ncccn2)C1 ZINC000616632094 351110136 /nfs/dbraw/zinc/11/01/36/351110136.db2.gz HOJQMZLYGYPRJS-VIFPVBQESA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ncccn2)C1 ZINC000616632767 351113772 /nfs/dbraw/zinc/11/37/72/351113772.db2.gz ALNHTEQFJDMXSV-MRVPVSSYSA-N 0 0 222.248 0.189 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cocn2)C1 ZINC000616633028 351114405 /nfs/dbraw/zinc/11/44/05/351114405.db2.gz XJKJZIFDIRRHCH-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2c[nH]cn2)C1 ZINC000616633355 351115317 /nfs/dbraw/zinc/11/53/17/351115317.db2.gz RGAWRDQLHITKDR-SECBINFHSA-N 0 0 224.264 0.513 10 0 BCAERN Cc1c[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000014766963 363004887 /nfs/dbraw/zinc/00/48/87/363004887.db2.gz HVHDVLIBKJPVAI-UHFFFAOYSA-N 0 0 216.240 0.893 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccncc2)C1 ZINC000616634933 351117901 /nfs/dbraw/zinc/11/79/01/351117901.db2.gz DZLMENOBNQZHRS-VIFPVBQESA-N 0 0 206.249 0.107 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccccc2CO)C1 ZINC000616634895 351118033 /nfs/dbraw/zinc/11/80/33/351118033.db2.gz CDYLCBJWESETJI-NSHDSACASA-N 0 0 235.287 0.204 10 0 BCAERN COc1ccc([C@@H]2CN(C(N)=O)CCN2)cc1 ZINC000616634879 351118124 /nfs/dbraw/zinc/11/81/24/351118124.db2.gz BMEYVIXFVCGIPH-NSHDSACASA-N 0 0 235.287 0.720 10 0 BCAERN NC(=O)N1CCN[C@H](c2cccc(CCO)c2)C1 ZINC000616635391 351119810 /nfs/dbraw/zinc/11/98/10/351119810.db2.gz RWTWWVSBISFTKK-LBPRGKRZSA-N 0 0 249.314 0.246 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccnnc1 ZINC000616636229 351123589 /nfs/dbraw/zinc/12/35/89/351123589.db2.gz SEUSYPRNSPYWNI-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN CC(C)[S@](=O)N[C@@H]1CCCC[C@H]1O ZINC000306812091 351081707 /nfs/dbraw/zinc/08/17/07/351081707.db2.gz YFCSQXVDSZISNK-KKFJDGPESA-N 0 0 205.323 0.952 10 0 BCAERN CC[C@@H](C)[C@H](O)C(=O)NCCSC ZINC000388801022 363009620 /nfs/dbraw/zinc/00/96/20/363009620.db2.gz OOXDBLZGHXJXQC-SFYZADRCSA-N 0 0 205.323 0.873 10 0 BCAERN [NH3+]CCN1CCCCC[C@H]1c1nnn[n-]1 ZINC000616625913 351086859 /nfs/dbraw/zinc/08/68/59/351086859.db2.gz XTRXDDDATDZBMH-QMMMGPOBSA-N 0 0 210.285 0.076 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@H]1c1cn[nH]n1 ZINC000616623035 351088237 /nfs/dbraw/zinc/08/82/37/351088237.db2.gz ILCUCISHWCPQBZ-VIFPVBQESA-N 0 0 244.320 0.681 10 0 BCAERN CC(=O)N1CCCCC[C@@H]1S(N)(=O)=O ZINC000616623009 351088722 /nfs/dbraw/zinc/08/87/22/351088722.db2.gz BERBZCIOZDRCHQ-QMMMGPOBSA-N 0 0 220.294 0.024 10 0 BCAERN CO[C@H]1CCCCCN1S(C)(=O)=O ZINC000616625591 351093897 /nfs/dbraw/zinc/09/38/97/351093897.db2.gz SLHOAZQWSLHZLG-QMMMGPOBSA-N 0 0 207.295 0.795 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2nnc[nH]2)C1 ZINC000616628401 351097791 /nfs/dbraw/zinc/09/77/91/351097791.db2.gz GMHSBBUFIFWRNN-SSDOTTSWSA-N 0 0 209.253 0.453 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2cnno2)C1 ZINC000616628722 351098648 /nfs/dbraw/zinc/09/86/48/351098648.db2.gz QOAGIZPPKBBBAV-QMMMGPOBSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2nnc[nH]2)C1 ZINC000616629413 351100369 /nfs/dbraw/zinc/10/03/69/351100369.db2.gz KCUJJTFYKWWJBY-MRVPVSSYSA-N 0 0 244.320 0.334 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccncn1 ZINC000616640161 351145587 /nfs/dbraw/zinc/14/55/87/351145587.db2.gz WPNMTQMAKODCKW-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000616641171 351147802 /nfs/dbraw/zinc/14/78/02/351147802.db2.gz CMTGXCWOQISDPN-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccc(CO)cc1 ZINC000616641449 351148657 /nfs/dbraw/zinc/14/86/57/351148657.db2.gz JAEZWBOLLKJCMN-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccccc1N ZINC000616642503 351152944 /nfs/dbraw/zinc/15/29/44/351152944.db2.gz NGSCTVOFDXBVAG-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccc(CO)cc1 ZINC000616642388 351153242 /nfs/dbraw/zinc/15/32/42/351153242.db2.gz JAEZWBOLLKJCMN-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccccc1C(N)=O ZINC000616642294 351153898 /nfs/dbraw/zinc/15/38/98/351153898.db2.gz HCRMMYKDBXCPNF-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN COC(=O)N1CCO[C@H](Nc2ccccn2)C1 ZINC000616643086 351155079 /nfs/dbraw/zinc/15/50/79/351155079.db2.gz AFFZUUKDAHJIIZ-JTQLQIEISA-N 0 0 237.259 0.918 10 0 BCAERN O=c1[nH]c(CNc2ncns2)cs1 ZINC000231708930 351155334 /nfs/dbraw/zinc/15/53/34/351155334.db2.gz ADPNSQAQXIBVPO-UHFFFAOYSA-N 0 0 214.275 0.900 10 0 BCAERN CCOC(=O)N1CCO[C@H](N(C)C)C1 ZINC000616643336 351156436 /nfs/dbraw/zinc/15/64/36/351156436.db2.gz HVIZENBKDIMCMJ-QMMMGPOBSA-N 0 0 202.254 0.363 10 0 BCAERN COC(=O)N1CCCC[C@@H](C(N)=O)C1 ZINC000616655371 351192789 /nfs/dbraw/zinc/19/27/89/351192789.db2.gz VGFSFBFQZLMLDQ-SSDOTTSWSA-N 0 0 200.238 0.340 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccncc2)C1 ZINC000616643862 351158735 /nfs/dbraw/zinc/15/87/35/351158735.db2.gz DPYDXYWSHWPICT-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN C[C@H]1[C@@H](C)N(CC(N)=S)C(=O)[C@H]1C ZINC000306850078 351159215 /nfs/dbraw/zinc/15/92/15/351159215.db2.gz OEHRYSBTNBWYIJ-DSYKOEDSSA-N 0 0 200.307 0.775 10 0 BCAERN NC(=O)c1cccc([C@@H]2CN(C(N)=O)CCO2)c1 ZINC000616643996 351159898 /nfs/dbraw/zinc/15/98/98/351159898.db2.gz NJCXKERROANNCJ-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccccc2CO)C1 ZINC000616644119 351161582 /nfs/dbraw/zinc/16/15/82/351161582.db2.gz OYDPCQKDRTXPIJ-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccccc2C(N)=O)C1 ZINC000616646906 351164250 /nfs/dbraw/zinc/16/42/50/351164250.db2.gz OYIRNOBYYFHAEM-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cc[nH]n1 ZINC000616647162 351164801 /nfs/dbraw/zinc/16/48/01/351164801.db2.gz AZCCXZOHZSMQOP-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CC(C)[N@@H+]1CCCOC[C@@H]1c1nnn[n-]1 ZINC000616647283 351164923 /nfs/dbraw/zinc/16/49/23/351164923.db2.gz XCFYHCYCVACPGP-MRVPVSSYSA-N 0 0 211.269 0.372 10 0 BCAERN CC(=O)N1CCO[C@H](Nc2ccccn2)C1 ZINC000616647258 351164949 /nfs/dbraw/zinc/16/49/49/351164949.db2.gz FTPNMGYBRQRXDX-NSHDSACASA-N 0 0 221.260 0.698 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccc(N)cc2)C1 ZINC000616645487 351167431 /nfs/dbraw/zinc/16/74/31/351167431.db2.gz CRLGWCQSKSHSOW-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CC(C)(C)N1CCO[C@H](S(C)(=O)=O)C1 ZINC000616645535 351168722 /nfs/dbraw/zinc/16/87/22/351168722.db2.gz DEAQHSMFEPYSNB-MRVPVSSYSA-N 0 0 221.322 0.488 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccccc2CO)C1 ZINC000616646359 351170471 /nfs/dbraw/zinc/17/04/71/351170471.db2.gz OYDPCQKDRTXPIJ-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN NC(=O)[C@H]1COCCCN1Cc1ccccc1 ZINC000616646633 351171118 /nfs/dbraw/zinc/17/11/18/351171118.db2.gz IBAVGVMSQRDSMX-GFCCVEGCSA-N 0 0 234.299 0.763 10 0 BCAERN CC(C)N1CCCOC[C@H]1c1nc[nH]n1 ZINC000616646531 351171192 /nfs/dbraw/zinc/17/11/92/351171192.db2.gz XWBRTKGPCTZIMO-VIFPVBQESA-N 0 0 210.281 0.977 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1cnoc1 ZINC000616646845 351172261 /nfs/dbraw/zinc/17/22/61/351172261.db2.gz BWTWBJHWIYTALV-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cc[nH]n1 ZINC000616646774 351172422 /nfs/dbraw/zinc/17/24/22/351172422.db2.gz AZCCXZOHZSMQOP-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CC(C)(C)[N@@H+]1CCCO[C@H](C(=O)[O-])C1 ZINC000616650048 351172973 /nfs/dbraw/zinc/17/29/73/351172973.db2.gz RDVDEKHGIXMJNX-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN NC(=O)N1CCCO[C@H](c2c[nH]cn2)C1 ZINC000616650282 351173014 /nfs/dbraw/zinc/17/30/14/351173014.db2.gz DUHQHEYPLFXOQM-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1c1cn[nH]n1 ZINC000616650025 351173236 /nfs/dbraw/zinc/17/32/36/351173236.db2.gz VOPQGTSQJSOWSL-VIFPVBQESA-N 0 0 240.263 0.725 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1cc[nH]n1 ZINC000616650150 351173357 /nfs/dbraw/zinc/17/33/57/351173357.db2.gz YOFPXTNGTVDXLV-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1C(C)=O ZINC000616647452 351174003 /nfs/dbraw/zinc/17/40/03/351174003.db2.gz LJDLCBVMAYNSEA-SECBINFHSA-N 0 0 215.249 0.823 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1cocn1 ZINC000616647973 351174911 /nfs/dbraw/zinc/17/49/11/351174911.db2.gz IUUZVKKZJRNKQR-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCO[C@H](c2cncnc2)C1 ZINC000616647911 351174958 /nfs/dbraw/zinc/17/49/58/351174958.db2.gz KJCYASTXXXXGKM-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cccnc1 ZINC000616648229 351175965 /nfs/dbraw/zinc/17/59/65/351175965.db2.gz KCZDAGCANKHGNE-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1c[nH]cn1 ZINC000616648495 351176196 /nfs/dbraw/zinc/17/61/96/351176196.db2.gz NFIFOONNPXNUIM-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CC(C)(C)OC(=O)NCCN1CCO[C@H](O)C1 ZINC000616648499 351176777 /nfs/dbraw/zinc/17/67/77/351176777.db2.gz NCXFTWRZDRKKBC-VIFPVBQESA-N 0 0 246.307 0.162 10 0 BCAERN CC(=O)N1CCO[C@H](c2ncccn2)C1 ZINC000616648563 351176780 /nfs/dbraw/zinc/17/67/80/351176780.db2.gz NZGVKQJCSFYFNX-VIFPVBQESA-N 0 0 207.233 0.396 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1ncco1 ZINC000616649144 351177514 /nfs/dbraw/zinc/17/75/14/351177514.db2.gz QWJOJALRCHGOSY-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1C(F)(F)F ZINC000616649170 351177603 /nfs/dbraw/zinc/17/76/03/351177603.db2.gz RSVPBFUEJCSEKJ-RXMQYKEDSA-N 0 0 212.171 0.718 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccno1 ZINC000616649357 351177705 /nfs/dbraw/zinc/17/77/05/351177705.db2.gz VURKSVAETKLPJK-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccnnc1 ZINC000616649249 351177981 /nfs/dbraw/zinc/17/79/81/351177981.db2.gz SRCINZQGZDKYLK-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN Nc1ncccc1[C@@H]1CN(CCO)CCO1 ZINC000616649479 351178758 /nfs/dbraw/zinc/17/87/58/351178758.db2.gz VCWDUUQTADYYKQ-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccncc1 ZINC000616649796 351179771 /nfs/dbraw/zinc/17/97/71/351179771.db2.gz YXZCTRXEHVUGSI-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2cc[nH]n2)C1 ZINC000616650965 351180801 /nfs/dbraw/zinc/18/08/01/351180801.db2.gz MYGYCPSFQOHXPH-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccccn2)C1 ZINC000616651357 351181924 /nfs/dbraw/zinc/18/19/24/351181924.db2.gz QWGRWTXLLJSNIT-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cccnn2)C1 ZINC000616651359 351181942 /nfs/dbraw/zinc/18/19/42/351181942.db2.gz RDCVZOQHOPDQMC-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CCOC(=O)[C@H]1CN(C(=O)OCC)CCCO1 ZINC000616652498 351185068 /nfs/dbraw/zinc/18/50/68/351185068.db2.gz NNKSXBKWEFTZFM-SECBINFHSA-N 0 0 245.275 0.797 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2cnoc2)C1 ZINC000616650705 351185321 /nfs/dbraw/zinc/18/53/21/351185321.db2.gz IZFFUWVWYHWYQK-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](C(C)=O)C1 ZINC000616653013 351187431 /nfs/dbraw/zinc/18/74/31/351187431.db2.gz RXXYIXNNFFAFDQ-SECBINFHSA-N 0 0 215.249 0.823 10 0 BCAERN COC(=O)N1CCCO[C@H](c2nc[nH]n2)C1 ZINC000616651892 351188692 /nfs/dbraw/zinc/18/86/92/351188692.db2.gz PWCZZWIGQLUCOA-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2cn[nH]c2)C1 ZINC000616651822 351189038 /nfs/dbraw/zinc/18/90/38/351189038.db2.gz KLIJIWSRVBHTDU-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2conn2)C1 ZINC000616651695 351189138 /nfs/dbraw/zinc/18/91/38/351189138.db2.gz ITHGXZGUHJFQSW-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCN[C@@H](c2cccc(N)c2)C1 ZINC000616653285 351190032 /nfs/dbraw/zinc/19/00/32/351190032.db2.gz KXUWCYQVVFJRLT-SNVBAGLBSA-N 0 0 220.276 0.294 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cc[nH]n1 ZINC000616637467 351133245 /nfs/dbraw/zinc/13/32/45/351133245.db2.gz MYOJSPHEWXLBJB-VIFPVBQESA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ccncn1 ZINC000616637553 351134224 /nfs/dbraw/zinc/13/42/24/351134224.db2.gz WUILPYIEYCXPHQ-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN CC(C)N1CCCO[C@@H](S(C)(=O)=O)C1 ZINC000616653412 351191263 /nfs/dbraw/zinc/19/12/63/351191263.db2.gz OBMYCNQWZAKZTF-VIFPVBQESA-N 0 0 221.322 0.488 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cncnc1 ZINC000616637840 351135556 /nfs/dbraw/zinc/13/55/56/351135556.db2.gz RFGOFEJSRLNFTH-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ncccn1 ZINC000616637877 351136858 /nfs/dbraw/zinc/13/68/58/351136858.db2.gz SDZYMJFIWUPXMN-SECBINFHSA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cncnc1 ZINC000616638166 351137671 /nfs/dbraw/zinc/13/76/71/351137671.db2.gz DRJFNHWBAUMRHR-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN NC(=O)N1CCNC[C@H]1c1cccnc1 ZINC000616638215 351138354 /nfs/dbraw/zinc/13/83/54/351138354.db2.gz HGYYIQVVIBQCSL-VIFPVBQESA-N 0 0 206.249 0.107 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ncc[nH]1 ZINC000616638920 351142276 /nfs/dbraw/zinc/14/22/76/351142276.db2.gz IVIZFVXJGYYNFC-ZETCQYMHSA-N 0 0 211.221 0.549 10 0 BCAERN Nc1ncccc1[C@H]1COCCN1CCO ZINC000616639019 351142916 /nfs/dbraw/zinc/14/29/16/351142916.db2.gz HQWRARCENMAAML-SNVBAGLBSA-N 0 0 223.276 0.029 10 0 BCAERN CC(=O)N1CCNC[C@H]1c1cccnc1N ZINC000616639304 351143215 /nfs/dbraw/zinc/14/32/15/351143215.db2.gz SMSCDPVABUIRRQ-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccc(C(N)=O)cc1 ZINC000616639726 351143362 /nfs/dbraw/zinc/14/33/62/351143362.db2.gz NYEJFZYUKGARLM-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1c[nH]cn1 ZINC000616639791 351143961 /nfs/dbraw/zinc/14/39/61/351143961.db2.gz MUVJOQTZKPVTHB-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000616639352 351144056 /nfs/dbraw/zinc/14/40/56/351144056.db2.gz UIQFYDFFXBUNGO-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN OCCN1C[C@@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616673537 351237265 /nfs/dbraw/zinc/23/72/65/351237265.db2.gz ZNHUXQKXLNXALX-NSHDSACASA-N 0 0 244.298 0.943 10 0 BCAERN NC(=O)[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616673602 351237395 /nfs/dbraw/zinc/23/73/95/351237395.db2.gz PCDKRJLQPRVZAF-MRVPVSSYSA-N 0 0 219.244 0.229 10 0 BCAERN OCCN1C[C@H](c2cn[nH]n2)Cc2ccccc21 ZINC000616672758 351239386 /nfs/dbraw/zinc/23/93/86/351239386.db2.gz MHJNDVDTODLBBG-LLVKDONJSA-N 0 0 244.298 0.943 10 0 BCAERN O=C1C[C@@H](NCc2ccsc2)C(=O)N1 ZINC000063152592 351263819 /nfs/dbraw/zinc/26/38/19/351263819.db2.gz OHMVUEIIUDFGMB-SSDOTTSWSA-N 0 0 210.258 0.253 10 0 BCAERN COC(=O)N1CCO[C@@H](Nc2ccccn2)C1 ZINC000616675382 351243080 /nfs/dbraw/zinc/24/30/80/351243080.db2.gz AFFZUUKDAHJIIZ-SNVBAGLBSA-N 0 0 237.259 0.918 10 0 BCAERN CCOC(=O)N1CCO[C@@H](C(C)=O)C1 ZINC000616678351 351245971 /nfs/dbraw/zinc/24/59/71/351245971.db2.gz YZZPZOSZHWTGGN-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN Cc1csc(CCNC(=S)NN)n1 ZINC000063134605 351247770 /nfs/dbraw/zinc/24/77/70/351247770.db2.gz GKZVWEYPUVLZCQ-UHFFFAOYSA-N 0 0 216.335 0.332 10 0 BCAERN NC(=O)N1CCc2ccccc2[C@H]1c1cn[nH]n1 ZINC000616681489 351250017 /nfs/dbraw/zinc/25/00/17/351250017.db2.gz YKASOCDGNNXGQJ-NSHDSACASA-N 0 0 243.270 0.831 10 0 BCAERN Cc1c(N)noc1[C@H](C)S(C)(=O)=O ZINC000168002971 351250084 /nfs/dbraw/zinc/25/00/84/351250084.db2.gz HNDDVFNNVLVPMS-YFKPBYRVSA-N 0 0 204.251 0.671 10 0 BCAERN C[C@@H]1C[C@H](N2C(=O)CN[C@H]2C)CS1 ZINC000306865910 351251083 /nfs/dbraw/zinc/25/10/83/351251083.db2.gz NHNBHSIHHPSCEC-PRJMDXOYSA-N 0 0 200.307 0.658 10 0 BCAERN COC(=O)[C@H]1CN(CCO)c2ccccc2N1 ZINC000616682027 351252147 /nfs/dbraw/zinc/25/21/47/351252147.db2.gz FPHHOCZPSSKLEJ-SNVBAGLBSA-N 0 0 236.271 0.452 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccnnc2)C1 ZINC000616654442 351195847 /nfs/dbraw/zinc/19/58/47/351195847.db2.gz CEZKKPHNAZVHND-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cn[nH]c2)C1 ZINC000616654577 351196351 /nfs/dbraw/zinc/19/63/51/351196351.db2.gz IMSXORBXBXNTCC-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccnnc1 ZINC000616656746 351196688 /nfs/dbraw/zinc/19/66/88/351196688.db2.gz NVARJTBHMQCEGL-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccc(CO)c2)C1 ZINC000616656838 351197366 /nfs/dbraw/zinc/19/73/66/351197366.db2.gz UFLBKLUAOTYHQK-CYBMUJFWSA-N 0 0 234.299 0.672 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cccnc1 ZINC000616657547 351199070 /nfs/dbraw/zinc/19/90/70/351199070.db2.gz DPPSEJGGSIVFBV-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1CCO ZINC000616657988 351199769 /nfs/dbraw/zinc/19/97/69/351199769.db2.gz OMQRZRUIWHWPJO-SECBINFHSA-N 0 0 217.265 0.616 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616657849 351199944 /nfs/dbraw/zinc/19/99/44/351199944.db2.gz RGDOQSOKNGHHNH-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN OCCN1CCOCC[C@@H]1OC(F)(F)F ZINC000616655658 351200442 /nfs/dbraw/zinc/20/04/42/351200442.db2.gz KDOFVKMFMRFJCX-ZETCQYMHSA-N 0 0 229.198 0.564 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccccc2CCO)C1 ZINC000616658104 351200962 /nfs/dbraw/zinc/20/09/62/351200962.db2.gz XNKQAMBHPCXAQN-CQSZACIVSA-N 0 0 248.326 0.714 10 0 BCAERN OCCN1CCOC[C@H](c2ccon2)C1 ZINC000616658373 351204245 /nfs/dbraw/zinc/20/42/45/351204245.db2.gz DKUOEIVXMLCWFZ-SECBINFHSA-N 0 0 212.249 0.083 10 0 BCAERN CCOC(=O)[C@H]1COCCN(C(=O)OCC)C1 ZINC000616659080 351206110 /nfs/dbraw/zinc/20/61/10/351206110.db2.gz NRFZXCJQJKWVFM-SECBINFHSA-N 0 0 245.275 0.654 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cnco1 ZINC000616659171 351206407 /nfs/dbraw/zinc/20/64/07/351206407.db2.gz ZPJVOONXLKMOCI-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1CO ZINC000616659527 351207165 /nfs/dbraw/zinc/20/71/65/351207165.db2.gz UDNPMAQVHWBOBL-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1C(=O)OC ZINC000616659667 351208053 /nfs/dbraw/zinc/20/80/53/351208053.db2.gz WETLZBQXTJYIHG-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1C(F)(F)F ZINC000616659878 351208920 /nfs/dbraw/zinc/20/89/20/351208920.db2.gz RGTXRPCPHMDRND-LURJTMIESA-N 0 0 247.238 0.599 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1cnno1 ZINC000616660937 351213324 /nfs/dbraw/zinc/21/33/24/351213324.db2.gz WOMDRUPFNXRSBO-SSDOTTSWSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccccn2)C1 ZINC000616663119 351214966 /nfs/dbraw/zinc/21/49/66/351214966.db2.gz HYTSNTSYOGTSDF-VIFPVBQESA-N 0 0 221.260 0.576 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2cnco2)C1 ZINC000616663212 351215289 /nfs/dbraw/zinc/21/52/89/351215289.db2.gz JDRVMTVFZAFWCY-QMMMGPOBSA-N 0 0 246.288 0.050 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cnco2)C1 ZINC000616662829 351218991 /nfs/dbraw/zinc/21/89/91/351218991.db2.gz GGZNDAGTRPSJMH-VIFPVBQESA-N 0 0 210.233 0.637 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2ccno2)C1 ZINC000616664481 351219721 /nfs/dbraw/zinc/21/97/21/351219721.db2.gz UTLRVUBFXFRACM-QMMMGPOBSA-N 0 0 246.288 0.050 10 0 BCAERN NC(=O)N1CCOC[C@@H](C(F)(F)F)C1 ZINC000616664510 351219929 /nfs/dbraw/zinc/21/99/29/351219929.db2.gz VMSCQXHZLKKKIC-YFKPBYRVSA-N 0 0 212.171 0.576 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccno2)CC1 ZINC000616666018 351220185 /nfs/dbraw/zinc/22/01/85/351220185.db2.gz CPIRIZAZUPVHCN-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cnno2)C1 ZINC000616664817 351220679 /nfs/dbraw/zinc/22/06/79/351220679.db2.gz ZWGKNAONENFNEE-QMMMGPOBSA-N 0 0 211.221 0.032 10 0 BCAERN NC(=O)N1CCO[C@@H](n2cccn2)CC1 ZINC000616664823 351220826 /nfs/dbraw/zinc/22/08/26/351220826.db2.gz AJSNRIGECDYPTR-MRVPVSSYSA-N 0 0 210.237 0.183 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ncc[nH]2)C1 ZINC000616664777 351220871 /nfs/dbraw/zinc/22/08/71/351220871.db2.gz XKTQDSVNUFKEBO-VIFPVBQESA-N 0 0 209.249 0.372 10 0 BCAERN CC[C@H]1CCN(S(C)(=O)=O)CCO1 ZINC000616665057 351221446 /nfs/dbraw/zinc/22/14/46/351221446.db2.gz JFHPWWOXBMQLSJ-QMMMGPOBSA-N 0 0 207.295 0.447 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ccon2)CC1 ZINC000616664913 351221517 /nfs/dbraw/zinc/22/15/17/351221517.db2.gz FNLKAVCUQLQQHP-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cc[nH]n2)CC1 ZINC000616665096 351221799 /nfs/dbraw/zinc/22/17/99/351221799.db2.gz LKCFDHVQDGGVQL-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](n2ccnc2)CC1 ZINC000616665104 351221803 /nfs/dbraw/zinc/22/18/03/351221803.db2.gz LUMQBVZFZWGSSE-SECBINFHSA-N 0 0 245.304 0.064 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ncc[nH]2)CC1 ZINC000616665326 351222190 /nfs/dbraw/zinc/22/21/90/351222190.db2.gz SOUGMEJGOFGJJT-MRVPVSSYSA-N 0 0 245.304 0.133 10 0 BCAERN CC(C)(C)[C@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616665298 351222704 /nfs/dbraw/zinc/22/27/04/351222704.db2.gz RCIQRMACKANLSK-MRVPVSSYSA-N 0 0 236.337 0.327 10 0 BCAERN CC(=O)N1CCO[C@H](c2c[nH]cn2)CC1 ZINC000616665674 351223127 /nfs/dbraw/zinc/22/31/27/351223127.db2.gz ROZDFJAXZWWTEI-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](n2cccn2)CC1 ZINC000616665908 351223249 /nfs/dbraw/zinc/22/32/49/351223249.db2.gz CETNAWVKBKPLGO-VIFPVBQESA-N 0 0 245.304 0.064 10 0 BCAERN CC(=O)N1CCO[C@H](c2cc[nH]n2)CC1 ZINC000616665680 351223352 /nfs/dbraw/zinc/22/33/52/351223352.db2.gz RWZPOXMLYRCADJ-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cocn2)CC1 ZINC000616666107 351225470 /nfs/dbraw/zinc/22/54/70/351225470.db2.gz HAUDEKFZFXOVID-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCO[C@@H](n2ccnc2)CC1 ZINC000616666203 351225670 /nfs/dbraw/zinc/22/56/70/351225670.db2.gz KVECNXJLENQKNV-SNVBAGLBSA-N 0 0 209.249 0.651 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2nc[nH]n2)CC1 ZINC000616666115 351225748 /nfs/dbraw/zinc/22/57/48/351225748.db2.gz HEZSNMPXLUCMRN-MRVPVSSYSA-N 0 0 240.263 0.725 10 0 BCAERN NC(=O)N1CCO[C@H](c2cncnc2)CC1 ZINC000616666700 351227392 /nfs/dbraw/zinc/22/73/92/351227392.db2.gz RTHCXAVDVJZXBT-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN Clc1nsnc1NCc1cn[nH]n1 ZINC000306882868 351287094 /nfs/dbraw/zinc/28/70/94/351287094.db2.gz JKMPODJJBVYLPL-UHFFFAOYSA-N 0 0 216.657 0.922 10 0 BCAERN CCCn1c(N)cc(=O)n(C2CC2)c1=O ZINC000034809180 351288837 /nfs/dbraw/zinc/28/88/37/351288837.db2.gz NUAVAKQRHSSLHN-UHFFFAOYSA-N 0 0 209.249 0.337 10 0 BCAERN CC[C@H](C[NH3+])Nc1ncc(Cl)c(=O)[n-]1 ZINC000306885015 351292393 /nfs/dbraw/zinc/29/23/93/351292393.db2.gz QYPPPZCMHHUDJT-RXMQYKEDSA-N 0 0 216.672 0.985 10 0 BCAERN C[C@H]1COc2ccccc2[C@@]1(N)C(N)=O ZINC000168103062 351295231 /nfs/dbraw/zinc/29/52/31/351295231.db2.gz ZJFFJFOIVYVUQZ-WRWORJQWSA-N 0 0 206.245 0.354 10 0 BCAERN C[C@H]1OCCN[C@@H]1CN=S(C)(C)=O ZINC000306902124 351316243 /nfs/dbraw/zinc/31/62/43/351316243.db2.gz HREJJMAVPCFOHY-HTQZYQBOSA-N 0 0 206.311 0.091 10 0 BCAERN C[C@@H]1OCCN[C@@H]1CN=S(C)(C)=O ZINC000306902125 351316774 /nfs/dbraw/zinc/31/67/74/351316774.db2.gz HREJJMAVPCFOHY-JGVFFNPUSA-N 0 0 206.311 0.091 10 0 BCAERN CCC[S@@](=O)N1CC[C@H](O)C1(C)C ZINC000306902386 351317415 /nfs/dbraw/zinc/31/74/15/351317415.db2.gz QEBDZKVTKZNVCH-ISVAXAHUSA-N 0 0 205.323 0.905 10 0 BCAERN CCC[S@@](=O)N1CC[C@@H](O)C1(C)C ZINC000306902384 351317855 /nfs/dbraw/zinc/31/78/55/351317855.db2.gz QEBDZKVTKZNVCH-AMIZOPFISA-N 0 0 205.323 0.905 10 0 BCAERN CCC[S@](=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000306906737 351320991 /nfs/dbraw/zinc/32/09/91/351320991.db2.gz ZUIQNSJDIYKDLS-QSDJMHMYSA-N 0 0 217.334 0.763 10 0 BCAERN C[C@]1([C@@H]2CCCC[NH2+]2)N[C@@H](C(=O)[O-])CS1 ZINC000306904620 351321064 /nfs/dbraw/zinc/32/10/64/351321064.db2.gz UQSKVQNQDXFROJ-WEDXCCLWSA-N 0 0 230.333 0.634 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CCS[C@@H]1C ZINC000306881522 351279941 /nfs/dbraw/zinc/27/99/41/351279941.db2.gz MBRFXARJAZCICA-SFYZADRCSA-N 0 0 201.291 0.976 10 0 BCAERN Cc1cccc(C2N=NC(=S)N2N)n1 ZINC000034972174 351369439 /nfs/dbraw/zinc/36/94/39/351369439.db2.gz LJRJTLDHMXBRAF-UHFFFAOYSA-N 0 0 207.262 0.651 10 0 BCAERN CCNC1=N[C@@]2(CS[C@@H](C)C2)C(=O)N1 ZINC000133600193 351369583 /nfs/dbraw/zinc/36/95/83/351369583.db2.gz NZFCTEYTXQOBAN-RCOVLWMOSA-N 0 0 213.306 0.346 10 0 BCAERN CCC(=O)[C@H](C)N1CCS(=O)(=O)C[C@@H]1C ZINC000228790732 351370715 /nfs/dbraw/zinc/37/07/15/351370715.db2.gz XSVDLXLMJOONMN-IUCAKERBSA-N 0 0 233.333 0.473 10 0 BCAERN Nc1nc(Br)n(C[C@@H]2CCCO2)n1 ZINC000231802160 351370818 /nfs/dbraw/zinc/37/08/18/351370818.db2.gz GGIYMNZTOQTQTP-YFKPBYRVSA-N 0 0 247.096 0.802 10 0 BCAERN COCn1nc(N)nc1Br ZINC000231802172 351370842 /nfs/dbraw/zinc/37/08/42/351370842.db2.gz OYIWBPAOLNPIRR-UHFFFAOYSA-N 0 0 207.031 0.227 10 0 BCAERN Nc1nc(Br)n(-c2ncccn2)n1 ZINC000231804319 351371659 /nfs/dbraw/zinc/37/16/59/351371659.db2.gz ZZJZPRBLDBSWCC-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN O[C@@H]1CON(Cc2ccnc(Cl)c2)C1 ZINC000306968973 351386810 /nfs/dbraw/zinc/38/68/10/351386810.db2.gz OVMFBACTXZLDKK-QMMMGPOBSA-N 0 0 214.652 0.843 10 0 BCAERN Cc1nc(CNC(=S)NC2CC2)no1 ZINC000231793227 351351059 /nfs/dbraw/zinc/35/10/59/351351059.db2.gz HZDPTPOUHQNIBC-UHFFFAOYSA-N 0 0 212.278 0.505 10 0 BCAERN COC(=O)CN[C@H](C)C(=O)NCc1ccco1 ZINC000034937934 351352305 /nfs/dbraw/zinc/35/23/05/351352305.db2.gz IXHZAIRKKGOBJL-MRVPVSSYSA-N 0 0 240.259 0.047 10 0 BCAERN CCCCCNC(=O)[C@H](C)NCC(=O)OC ZINC000034939934 351355437 /nfs/dbraw/zinc/35/54/37/351355437.db2.gz GSNJFIVTSHATFK-VIFPVBQESA-N 0 0 230.308 0.444 10 0 BCAERN CO[C@@H]1CCC[C@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000306935009 351358893 /nfs/dbraw/zinc/35/88/93/351358893.db2.gz HRHHHKCAGDQXGD-OPRDCNLKSA-N 0 0 213.277 0.960 10 0 BCAERN CCN1CCN(c2c(C=O)c(C)nn2C)CC1 ZINC000034957031 351362096 /nfs/dbraw/zinc/36/20/96/351362096.db2.gz BRVWBBUFYAPAPJ-UHFFFAOYSA-N 0 0 236.319 0.683 10 0 BCAERN Nc1ccccc1Cn1ccc(=O)[nH]c1=O ZINC000034956719 351362149 /nfs/dbraw/zinc/36/21/49/351362149.db2.gz BOOWNBNCIFMIKG-UHFFFAOYSA-N 0 0 217.228 0.167 10 0 BCAERN CNC(=O)CNC(=O)C1(Br)CCC1 ZINC000307021000 351428759 /nfs/dbraw/zinc/42/87/59/351428759.db2.gz UAYWGADAEGQFKP-UHFFFAOYSA-N 0 0 249.108 0.166 10 0 BCAERN Cc1c(Cl)[nH]c(=O)n(CCF)c1=O ZINC000307031762 351432511 /nfs/dbraw/zinc/43/25/11/351432511.db2.gz PKJXFZKPANSVIB-UHFFFAOYSA-N 0 0 206.604 0.880 10 0 BCAERN Nc1nc(Cl)nc2c1S(=O)(=O)CC2 ZINC000307026458 351434443 /nfs/dbraw/zinc/43/44/43/351434443.db2.gz YIAAIXRWRDVQBQ-UHFFFAOYSA-N 0 0 219.653 0.042 10 0 BCAERN Cc1nnc(CN[C@@H]2CCC[C@@H]2O)s1 ZINC000307025726 351434786 /nfs/dbraw/zinc/43/47/86/351434786.db2.gz XHTXYIPZWLQAOX-SFYZADRCSA-N 0 0 213.306 0.850 10 0 BCAERN C[C@](N)(C(=O)NC1(C)CC1)C(F)(F)F ZINC000228856699 351442893 /nfs/dbraw/zinc/44/28/93/351442893.db2.gz QBQCGAVXOLRJPA-ZETCQYMHSA-N 0 0 210.199 0.935 10 0 BCAERN FC(F)c1nnc(NC2C[NH2+]C2)s1 ZINC000307040716 351443453 /nfs/dbraw/zinc/44/34/53/351443453.db2.gz MOGUUIBNAODCIZ-UHFFFAOYSA-N 0 0 206.221 0.859 10 0 BCAERN CC1(NC(=S)N2CC[C@@H](O)C2)CC1 ZINC000307061523 351459853 /nfs/dbraw/zinc/45/98/53/351459853.db2.gz OJUZJZUOXCJOLD-SSDOTTSWSA-N 0 0 200.307 0.480 10 0 BCAERN CN1C(=O)[C@@]2(CCSC2)NC1=S ZINC000307068338 351463424 /nfs/dbraw/zinc/46/34/24/351463424.db2.gz MKIHYMJGVRTCJA-ZETCQYMHSA-N 0 0 202.304 0.209 10 0 BCAERN CN1CCO[C@H](C(=O)c2ccsn2)C1 ZINC000306992621 351409735 /nfs/dbraw/zinc/40/97/35/351409735.db2.gz WZKOVNAGOWJLHM-QMMMGPOBSA-N 0 0 212.274 0.656 10 0 BCAERN CNC(=S)N1CCCC[C@H](CO)C1 ZINC000306993666 351410992 /nfs/dbraw/zinc/41/09/92/351410992.db2.gz LIECSWJQJFDWCR-QMMMGPOBSA-N 0 0 202.323 0.585 10 0 BCAERN CCn1c(N)c(SC)c(=O)[nH]c1=O ZINC000307136363 351494066 /nfs/dbraw/zinc/49/40/66/351494066.db2.gz UJOGSPKFEMQSBS-UHFFFAOYSA-N 0 0 201.251 0.273 10 0 BCAERN O=S(=O)(NC1COC1)c1cccc(F)c1 ZINC000307138428 351495025 /nfs/dbraw/zinc/49/50/25/351495025.db2.gz ZQQZHNVAKLMXGG-UHFFFAOYSA-N 0 0 231.248 0.503 10 0 BCAERN Cc1cn(S(=O)(=O)C(C)C)nc1N ZINC000307131304 351495956 /nfs/dbraw/zinc/49/59/56/351495956.db2.gz ZULUZXBWCWNFGL-UHFFFAOYSA-N 0 0 203.267 0.360 10 0 BCAERN C[C@H]1CCN(C2=NC(=O)CS2)C[C@H]1O ZINC000307148032 351499914 /nfs/dbraw/zinc/49/99/14/351499914.db2.gz PSRHKHMNBHMMLS-NKWVEPMBSA-N 0 0 214.290 0.319 10 0 BCAERN C[C@@H]1NC(=O)Oc2cn(-c3ccncn3)nc21 ZINC000725268211 538100320 /nfs/dbraw/zinc/10/03/20/538100320.db2.gz MPXNWXVUFIUSOJ-LURJTMIESA-N 0 0 231.215 0.825 10 0 BCAERN CN[C@H](c1ccn(C)n1)c1cnsn1 ZINC000232014728 351528065 /nfs/dbraw/zinc/52/80/65/351528065.db2.gz PLXAYPAEADLHDM-MRVPVSSYSA-N 0 0 209.278 0.580 10 0 BCAERN CC[S@@](N)(=O)=Nc1ccc(=O)[nH]n1 ZINC000404569209 351528550 /nfs/dbraw/zinc/52/85/50/351528550.db2.gz DZORFHHGVMJADS-ZDUSSCGKSA-N 0 0 202.239 0.175 10 0 BCAERN C[C@@H]1OCCN[C@H]1C(=O)NC(C)(C)C ZINC000307167138 351536087 /nfs/dbraw/zinc/53/60/87/351536087.db2.gz QSZRBUMPUICNFY-JGVFFNPUSA-N 0 0 200.282 0.278 10 0 BCAERN O=C(C1CCCCC1)N1CCO[C@H](CO)C1 ZINC000088093050 351563080 /nfs/dbraw/zinc/56/30/80/351563080.db2.gz PEDRPMLKWWXGTG-NSHDSACASA-N 0 0 227.304 0.786 10 0 BCAERN O=C([O-])C[N@@H+]1CCCN(C2CSC2)CC1 ZINC000307195943 351596239 /nfs/dbraw/zinc/59/62/39/351596239.db2.gz NMUUOMJFAQEXCW-UHFFFAOYSA-N 0 0 230.333 0.194 10 0 BCAERN O=C1CSC(N2CCC[C@@H]2CO)=N1 ZINC000307197405 351597176 /nfs/dbraw/zinc/59/71/76/351597176.db2.gz RMLYESFUYJDSDC-ZCFIWIBFSA-N 0 0 200.263 0.810 10 0 BCAERN NC(=O)N1CC[C@@H](Nc2ccccn2)C1 ZINC000393221607 351599986 /nfs/dbraw/zinc/59/99/86/351599986.db2.gz CGKYYTOKJDUWLD-MRVPVSSYSA-N 0 0 206.249 0.647 10 0 BCAERN C[S@](N)(=O)=Nc1cc(Cl)ncn1 ZINC000404578891 351554678 /nfs/dbraw/zinc/55/46/78/351554678.db2.gz VUWRQGKWEPWKJP-GFCCVEGCSA-N 0 0 206.658 0.733 10 0 BCAERN CO[C@@H](CCF)C(=O)N1CCOCC1 ZINC000606304179 351559705 /nfs/dbraw/zinc/55/97/05/351559705.db2.gz RAESLXPAMOEZMW-QMMMGPOBSA-N 0 0 205.229 0.220 10 0 BCAERN C=C(Cl)C(=O)N1CC(=O)N[C@@H](C)C1 ZINC000307235121 351707496 /nfs/dbraw/zinc/70/74/96/351707496.db2.gz DEAKVZHHVYSLRA-YFKPBYRVSA-N 0 0 202.641 0.086 10 0 BCAERN CC1=NN2C(N)=CS[C@@H]2SC1=O ZINC000606440298 351746398 /nfs/dbraw/zinc/74/63/98/351746398.db2.gz BEQIQWMZMXEZGN-ZCFIWIBFSA-N 0 0 201.276 0.726 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)nn1 ZINC000310504251 180634068 /nfs/dbraw/zinc/63/40/68/180634068.db2.gz NLQXBVSTAKMTLP-RKDXNWHRSA-N 0 0 238.291 0.096 10 0 BCAERN Cn1nnc(C(=O)c2ccc(Cl)o2)n1 ZINC000307244373 351749744 /nfs/dbraw/zinc/74/97/44/351749744.db2.gz LDADURADSLZOJF-UHFFFAOYSA-N 0 0 212.596 0.688 10 0 BCAERN C[C@H]1[C@H](O)CCCN1Cc1csnn1 ZINC000307253634 351780619 /nfs/dbraw/zinc/78/06/19/351780619.db2.gz VTPUKMJVNBHMLH-IONNQARKSA-N 0 0 213.306 0.883 10 0 BCAERN Cc1ccc(C(=O)c2nncn2C)cn1 ZINC000307253658 351781311 /nfs/dbraw/zinc/78/13/11/351781311.db2.gz VWBGNVLHNMNLNQ-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN Cn1nnc(C(=O)Cc2cccnc2)n1 ZINC000307252867 351782070 /nfs/dbraw/zinc/78/20/70/351782070.db2.gz TZXWJSCSISOUDV-UHFFFAOYSA-N 0 0 203.205 0.031 10 0 BCAERN Cn1nnc([C@@H](O)[C@@H]2CCCCS2)n1 ZINC000307254469 351789248 /nfs/dbraw/zinc/78/92/48/351789248.db2.gz XXLCERXWKPHWQV-BQBZGAKWSA-N 0 0 214.294 0.529 10 0 BCAERN Cn1nnc(C(=O)[C@H](N)c2cccs2)n1 ZINC000307254621 351789714 /nfs/dbraw/zinc/78/97/14/351789714.db2.gz YDPIXJGXYQJWAO-ZCFIWIBFSA-N 0 0 223.261 0.154 10 0 BCAERN Cn1nnc([C@H](N)Cc2cccs2)n1 ZINC000307255210 351791242 /nfs/dbraw/zinc/79/12/42/351791242.db2.gz ZECBDOSRGTZDJC-SSDOTTSWSA-N 0 0 209.278 0.514 10 0 BCAERN Cn1nnc([C@@H](N)Cc2cccs2)n1 ZINC000307255211 351791362 /nfs/dbraw/zinc/79/13/62/351791362.db2.gz ZECBDOSRGTZDJC-ZETCQYMHSA-N 0 0 209.278 0.514 10 0 BCAERN COCC(=O)NCC1CC(n2ccnc2)C1 ZINC000725268853 538101218 /nfs/dbraw/zinc/10/12/18/538101218.db2.gz CTSAXKGIJWTWAS-UHFFFAOYSA-N 0 0 223.276 0.597 10 0 BCAERN CC1(C(=O)[O-])C[NH+]([C@H]2CCSC2)C1 ZINC000307280827 351844993 /nfs/dbraw/zinc/84/49/93/351844993.db2.gz ZUNMJLXSAYASOT-ZETCQYMHSA-N 0 0 201.291 0.898 10 0 BCAERN CC1(C(=O)[O-])C[NH+]([C@@H]2CCSC2)C1 ZINC000307280826 351845038 /nfs/dbraw/zinc/84/50/38/351845038.db2.gz ZUNMJLXSAYASOT-SSDOTTSWSA-N 0 0 201.291 0.898 10 0 BCAERN O=C(CO)Nc1ccc(Br)[nH]c1=O ZINC000307304665 351931927 /nfs/dbraw/zinc/93/19/27/351931927.db2.gz WORWBDVPEHVZMW-UHFFFAOYSA-N 0 0 247.048 0.481 10 0 BCAERN C[C@]1(CO)CCN(c2nc(N)ns2)C1 ZINC000307305206 351932527 /nfs/dbraw/zinc/93/25/27/351932527.db2.gz CRFBCCQJVMYLJQ-QMMMGPOBSA-N 0 0 214.294 0.329 10 0 BCAERN N[C@@H](CC1CC1)c1nn2cnnc2s1 ZINC000307336203 352053744 /nfs/dbraw/zinc/05/37/44/352053744.db2.gz BSLCEGQWTMTRIB-LURJTMIESA-N 0 0 209.278 0.986 10 0 BCAERN COc1ncccc1C(=O)c1cn[nH]n1 ZINC000307335085 352054087 /nfs/dbraw/zinc/05/40/87/352054087.db2.gz CAOUPPCJGYSVDI-UHFFFAOYSA-N 0 0 204.189 0.439 10 0 BCAERN CN1C(=O)CN[C@@H]1c1nc(Cl)cs1 ZINC000307324331 352020054 /nfs/dbraw/zinc/02/00/54/352020054.db2.gz JYURHGSTPBBACR-LURJTMIESA-N 0 0 217.681 0.857 10 0 BCAERN O[C@H]1CON(c2nc(Cl)cs2)C1 ZINC000307349166 352119921 /nfs/dbraw/zinc/11/99/21/352119921.db2.gz FKZRUZKYIKKKIK-SCSAIBSYSA-N 0 0 206.654 0.909 10 0 BCAERN O=C([O-])[C@]1([NH2+]C[C@@H]2CCCO2)CCSC1 ZINC000037956347 187592158 /nfs/dbraw/zinc/59/21/58/187592158.db2.gz DCAXOCQQKHMUTH-WPRPVWTQSA-N 0 0 231.317 0.715 10 0 BCAERN CCCNC(=O)NCc1cccc(N)n1 ZINC000725270064 538102018 /nfs/dbraw/zinc/10/20/18/538102018.db2.gz DUJZGMUHOGDOAB-UHFFFAOYSA-N 0 0 208.265 0.873 10 0 BCAERN CC(=O)Nc1ccc(NC(=S)NN)cc1 ZINC000034940162 187594238 /nfs/dbraw/zinc/59/42/38/187594238.db2.gz CNHLCHVABAYNOH-UHFFFAOYSA-N 0 0 224.289 0.805 10 0 BCAERN O=C1C[C@@]2(CN1)CCCC1(C2)OCCO1 ZINC000238650419 187635740 /nfs/dbraw/zinc/63/57/40/187635740.db2.gz HLYMUGTYXGBYEC-JTQLQIEISA-N 0 0 211.261 0.810 10 0 BCAERN NNCc1nscc1Br ZINC000404772698 352239417 /nfs/dbraw/zinc/23/94/17/352239417.db2.gz AEXZQDMDHRYANO-UHFFFAOYSA-N 0 0 208.084 0.869 10 0 BCAERN COC1CC(C(=O)N[C@@H](C[NH3+])C(F)(F)F)C1 ZINC000638399762 352204345 /nfs/dbraw/zinc/20/43/45/352204345.db2.gz XLIWKLQPOFBLLP-AHXFUIDQSA-N 0 0 240.225 0.417 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(O)c(C(C)=O)c1 ZINC000021994266 363146851 /nfs/dbraw/zinc/14/68/51/363146851.db2.gz VQVRSJSGFRNIAN-JTQLQIEISA-N 0 0 237.255 0.638 10 0 in-vitro BCAERN Cc1nnc(N[C@@H]2CC[S@@](=O)C2)o1 ZINC000307352142 352259103 /nfs/dbraw/zinc/25/91/03/352259103.db2.gz BSBIHSDKWQYNIL-CAAJLBCPSA-N 0 0 201.251 0.311 10 0 BCAERN C[C@@H]1C[C@@](C(=O)[O-])([NH+](C)C)C[C@H](C)O1 ZINC000252148919 363166746 /nfs/dbraw/zinc/16/67/46/363166746.db2.gz OIDWOFFRTPKEHY-DIYOJNKTSA-N 0 0 201.266 0.959 10 0 BCAERN CCn1ccc(NC(=O)CC(N)=S)n1 ZINC000300940610 363177238 /nfs/dbraw/zinc/17/72/38/363177238.db2.gz XRZFFOGIEXGWAI-UHFFFAOYSA-N 0 0 212.278 0.518 10 0 BCAERN CCNC(=S)N1CC[C@](C)(OC)C1 ZINC000307353059 352298059 /nfs/dbraw/zinc/29/80/59/352298059.db2.gz RIZIQIXGIVAJLI-VIFPVBQESA-N 0 0 202.323 0.992 10 0 BCAERN OC[C@@H]1COC[C@H](COCc2ccccc2)O1 ZINC000077312402 187707818 /nfs/dbraw/zinc/70/78/18/187707818.db2.gz KODWKCTWEHBMQH-OLZOCXBDSA-N 0 0 238.283 0.980 10 0 in-vitro BCAERN O=C1CC(=C(F)F)NN1[C@@H]1CCOC1 ZINC000307361971 352444498 /nfs/dbraw/zinc/44/44/98/352444498.db2.gz FWULJFSBEBRSOC-RXMQYKEDSA-N 0 0 204.176 0.629 10 0 BCAERN CC[C@H](C)[C@@H]1N[C@@]2(CCSC2)NC1=O ZINC000307366141 352450026 /nfs/dbraw/zinc/45/00/26/352450026.db2.gz KMFBSYMZLDKOJQ-NRPADANISA-N 0 0 214.334 0.954 10 0 BCAERN Cn1ccnc1CNc1nccnc1C(N)=S ZINC000071276279 180751151 /nfs/dbraw/zinc/75/11/51/180751151.db2.gz LQFVVKOHHMWJAJ-UHFFFAOYSA-N 0 0 248.315 0.456 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](COC(F)(F)F)[NH2+]C1 ZINC000725271821 538103871 /nfs/dbraw/zinc/10/38/71/538103871.db2.gz UFGBCVDAVOTVKT-PHDIDXHHSA-N 0 0 227.182 0.976 10 0 BCAERN Nc1ncccc1CSC[C@@H](O)CO ZINC000086661734 352481740 /nfs/dbraw/zinc/48/17/40/352481740.db2.gz HUKZQYVMDYGUII-QMMMGPOBSA-N 0 0 214.290 0.250 10 0 BCAERN C[C@H](N[C@H]1CCOC1=O)C(=O)NC1CCCC1 ZINC000040176507 352481783 /nfs/dbraw/zinc/48/17/83/352481783.db2.gz YNYHLRMHAOKZBQ-WPRPVWTQSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H](N[C@H]1CCOC1=O)C(=O)NC1CCCC1 ZINC000040176508 352481819 /nfs/dbraw/zinc/48/18/19/352481819.db2.gz YNYHLRMHAOKZBQ-SCZZXKLOSA-N 0 0 240.303 0.339 10 0 BCAERN OC[C@@]1(Nc2ncns2)CCOC1 ZINC000307388216 352547532 /nfs/dbraw/zinc/54/75/32/352547532.db2.gz NWNUIDZDGPZEIU-ZETCQYMHSA-N 0 0 201.251 0.101 10 0 BCAERN CC[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000388774244 352558500 /nfs/dbraw/zinc/55/85/00/352558500.db2.gz FFAKOTSXMUPYKI-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN CCNS(=O)(=O)c1ccc(OC)nc1OC ZINC000725272313 538104301 /nfs/dbraw/zinc/10/43/01/538104301.db2.gz OSGDFAUANSULGV-UHFFFAOYSA-N 0 0 246.288 0.397 10 0 BCAERN C[C@@H](CNc1ncccn1)N1CCOCC1 ZINC000073588627 352514607 /nfs/dbraw/zinc/51/46/07/352514607.db2.gz JMEPMTIGLZMKML-JTQLQIEISA-N 0 0 222.292 0.609 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CC1(C)C)C(N)=S ZINC000300223565 352557060 /nfs/dbraw/zinc/55/70/60/352557060.db2.gz FGKWKUUSAVNURD-RITPCOANSA-N 0 0 200.307 0.823 10 0 BCAERN Cc1cnc(CS(C)(=O)=O)c(C)c1N ZINC000232232800 352558134 /nfs/dbraw/zinc/55/81/34/352558134.db2.gz SHCSLTFHBOYEGG-UHFFFAOYSA-N 0 0 214.290 0.825 10 0 BCAERN NNC(=S)NC[C@@H]1CCCSC1 ZINC000307410096 352586534 /nfs/dbraw/zinc/58/65/34/352586534.db2.gz GNPPYBGROVWRRW-LURJTMIESA-N 0 0 205.352 0.467 10 0 BCAERN O=C1CN([C@H]2CCCSC2)CCN1 ZINC000307415745 352588791 /nfs/dbraw/zinc/58/87/91/352588791.db2.gz VLMWWOWBMODPTO-QMMMGPOBSA-N 0 0 200.307 0.314 10 0 BCAERN CCCCNC(=O)NCC1(F)CNC1 ZINC000725272715 538104379 /nfs/dbraw/zinc/10/43/79/538104379.db2.gz KLNNIPVWIIJUGP-UHFFFAOYSA-N 0 0 203.261 0.397 10 0 BCAERN NS(=O)(=O)c1c(Cl)cccc1C=O ZINC000307425063 352592559 /nfs/dbraw/zinc/59/25/59/352592559.db2.gz OEWGZHIWVMQYLF-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN S=C(NC1CC1)N1Cc2c[nH]nc2C1 ZINC000307446980 352602246 /nfs/dbraw/zinc/60/22/46/352602246.db2.gz XENICHBVQBFLQH-UHFFFAOYSA-N 0 0 208.290 0.762 10 0 BCAERN COc1ccc(N)c(N[S@](C)=O)c1 ZINC000307447090 352602300 /nfs/dbraw/zinc/60/23/00/352602300.db2.gz PRPBXCYBWJANKC-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN CN1CCN(NC(=O)NCc2ccccc2)CC1 ZINC000232303497 352610479 /nfs/dbraw/zinc/61/04/79/352610479.db2.gz MAPVEWMTWHHGNA-UHFFFAOYSA-N 0 0 248.330 0.648 10 0 BCAERN NC(=O)c1c[nH]cc(C(F)(F)F)c1=O ZINC000307462657 352612039 /nfs/dbraw/zinc/61/20/39/352612039.db2.gz GEXQPUVYDRGXMP-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Nc1ccn(S(=O)(=O)CC2CCC2)n1 ZINC000307484526 352620006 /nfs/dbraw/zinc/62/00/06/352620006.db2.gz AVWKSUVKTMBROD-UHFFFAOYSA-N 0 0 215.278 0.443 10 0 BCAERN NC(=O)c1cc(N)ncc1OC1CCC1 ZINC000300789981 352574285 /nfs/dbraw/zinc/57/42/85/352574285.db2.gz UIPRPUGKHAOISN-UHFFFAOYSA-N 0 0 207.233 0.694 10 0 BCAERN COc1nc(C(=O)[C@]2(N)CCOC2)cs1 ZINC000307469983 352617403 /nfs/dbraw/zinc/61/74/03/352617403.db2.gz PBYVCNCAEVEEAK-VIFPVBQESA-N 0 0 228.273 0.452 10 0 BCAERN CNC(=O)CSc1ncnc(N)c1Cl ZINC000300796642 352574718 /nfs/dbraw/zinc/57/47/18/352574718.db2.gz IJHIPXLAAINVQT-UHFFFAOYSA-N 0 0 232.696 0.550 10 0 BCAERN Nc1cnn(Cc2ccccc2)c(=O)c1 ZINC000232373365 352644446 /nfs/dbraw/zinc/64/44/46/352644446.db2.gz QZUJVVFUWVLSIO-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN C[C@@H](C(=O)NC1CC(O)C1)C(C)(F)F ZINC000307553561 352648199 /nfs/dbraw/zinc/64/81/99/352648199.db2.gz RKIBQCWFLFZBPF-VTSJMVTISA-N 0 0 207.220 0.917 10 0 BCAERN Cn1ncc(C[C@@H](O)[C@H]2CCSC2)n1 ZINC000307555541 352648706 /nfs/dbraw/zinc/64/87/06/352648706.db2.gz NPILSZORYGEWFH-IONNQARKSA-N 0 0 213.306 0.472 10 0 BCAERN C[C@H]1CSC[C@@H]1NC(=O)C1COC1 ZINC000307563273 352651544 /nfs/dbraw/zinc/65/15/44/352651544.db2.gz AJXGSVUABXTPDK-XPUUQOCRSA-N 0 0 201.291 0.501 10 0 BCAERN C[C@@H]1[C@H](C)[NH2+]CCN1C(=O)C(F)(F)F ZINC000307482646 352620087 /nfs/dbraw/zinc/62/00/87/352620087.db2.gz RIRSHUTWULUYKI-NTSWFWBYSA-N 0 0 210.199 0.758 10 0 BCAERN COCCC(=O)N1C[C@H](OC)C[C@H]1COC ZINC000344669954 352670016 /nfs/dbraw/zinc/67/00/16/352670016.db2.gz UJVRUVKGHLJAAR-VHSXEESVSA-N 0 0 231.292 0.285 10 0 BCAERN Cn1nncc1[C@@H](O)[C@H]1CCCSC1 ZINC000307514420 352632203 /nfs/dbraw/zinc/63/22/03/352632203.db2.gz MDUQULGBEGWKBF-CBAPKCEASA-N 0 0 213.306 0.992 10 0 BCAERN CSc1nc(N)n([C@H]2CCOC2)n1 ZINC000307527232 352635080 /nfs/dbraw/zinc/63/50/80/352635080.db2.gz KEFKDYXVRNSCJP-YFKPBYRVSA-N 0 0 200.267 0.544 10 0 BCAERN Cn1nnnc1S[C@H]1CCC[C@@]1(C)O ZINC000307521273 352635618 /nfs/dbraw/zinc/63/56/18/352635618.db2.gz UORASWYZMZKWQY-POYBYMJQSA-N 0 0 214.294 0.606 10 0 BCAERN O=S(=O)(C[C@@H]1C[C@H]1C(F)F)NC1CC1 ZINC000725273712 538104996 /nfs/dbraw/zinc/10/49/96/538104996.db2.gz XEYOLXIIUACVTL-CAHLUQPWSA-N 0 0 225.260 0.969 10 0 BCAERN CS[C@H]1CCCN(S(N)(=O)=O)C1 ZINC000307629539 352711583 /nfs/dbraw/zinc/71/15/83/352711583.db2.gz NFJULJZEBIJZNX-LURJTMIESA-N 0 0 210.324 0.017 10 0 BCAERN O=c1ccc(-c2nnc(Br)o2)n[nH]1 ZINC000232466789 352720118 /nfs/dbraw/zinc/72/01/18/352720118.db2.gz LIIQTNRVRFRZAX-UHFFFAOYSA-N 0 0 243.020 0.582 10 0 BCAERN NS(=O)(=O)c1ccc(F)cc1C=O ZINC000307617712 352677359 /nfs/dbraw/zinc/67/73/59/352677359.db2.gz XFTJJXAQIRBNIN-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN Cn1ncc(C(=O)Cc2ccccn2)n1 ZINC000307631312 352722997 /nfs/dbraw/zinc/72/29/97/352722997.db2.gz ZTPCPHJFPKNNSD-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN CC(C)[C@H](C)C(=O)NCC1(F)CNC1 ZINC000725273368 538105147 /nfs/dbraw/zinc/10/51/47/538105147.db2.gz XEYJPSFTDFDRNE-QMMMGPOBSA-N 0 0 202.273 0.706 10 0 BCAERN Cn1nc(-c2ccccc2)c(O)c(N)c1=O ZINC000002550717 180799583 /nfs/dbraw/zinc/79/95/83/180799583.db2.gz RHMVVBMGWOCYHH-UHFFFAOYSA-N 0 0 217.228 0.735 10 0 BCAERN Cn1cnnc1CN[C@@H]1CCCc2c1cnn2C ZINC000038007725 180795011 /nfs/dbraw/zinc/79/50/11/180795011.db2.gz MVPHGHNCAVDRAQ-SNVBAGLBSA-N 0 0 246.318 0.716 10 0 BCAERN CC(=O)N[C@@H]1Cc2cccnc2[C@H](O)C1 ZINC000168526995 187899370 /nfs/dbraw/zinc/89/93/70/187899370.db2.gz VNSNKAHPBXFOAF-NXEZZACHSA-N 0 0 206.245 0.566 10 0 BCAERN CO[C@H]1C[C@@H](CNC(=O)[C@H]([NH3+])CC(C)C)C1 ZINC000638806547 352980242 /nfs/dbraw/zinc/98/02/42/352980242.db2.gz IDRWJKVXFKRLAP-OUAUKWLOSA-N 0 0 228.336 0.901 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)C2([NH3+])CC2)CS1 ZINC000307693090 352962254 /nfs/dbraw/zinc/96/22/54/352962254.db2.gz VLZFTHZFXZORLL-RQJHMYQMSA-N 0 0 200.307 0.488 10 0 BCAERN CC(=O)c1ccc(NC(=O)[C@@H](C)NC(N)=O)cc1 ZINC000003249052 187927450 /nfs/dbraw/zinc/92/74/50/187927450.db2.gz ROWSWNVJXMKMOQ-SSDOTTSWSA-N 0 0 249.270 0.885 10 0 BCAERN CON(C)c1cn[nH]c(=O)c1Br ZINC000307694038 352966633 /nfs/dbraw/zinc/96/66/33/352966633.db2.gz VMEBNHVXBYHUKA-UHFFFAOYSA-N 0 0 234.053 0.530 10 0 BCAERN Cc1ccc(S(N)(=O)=O)c(C)c1N ZINC000300958525 363200959 /nfs/dbraw/zinc/20/09/59/363200959.db2.gz GANJXUSUOUFFLZ-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN OCc1nnc(N[C@H]2CCOC2)s1 ZINC000306730707 353036663 /nfs/dbraw/zinc/03/66/63/353036663.db2.gz PRMLYWMMVMISFD-YFKPBYRVSA-N 0 0 201.251 0.231 10 0 BCAERN Cc1ccc(C)n1C[C@@H](C)S(N)(=O)=O ZINC000306589883 353027861 /nfs/dbraw/zinc/02/78/61/353027861.db2.gz USAVBCZAMDBADG-SECBINFHSA-N 0 0 216.306 0.782 10 0 BCAERN CCC[C@]1(N2CC(=O)CC2=O)CCOC1 ZINC000306302265 353002668 /nfs/dbraw/zinc/00/26/68/353002668.db2.gz GSOITICDBQWBRO-NSHDSACASA-N 0 0 211.261 0.747 10 0 BCAERN CNc1ccc(S(N)(=O)=O)c(C)n1 ZINC000306405120 353009503 /nfs/dbraw/zinc/00/95/03/353009503.db2.gz VBIRBTGWOLKWQC-UHFFFAOYSA-N 0 0 201.251 0.079 10 0 BCAERN NNC(=S)NCC1CCSCC1 ZINC000229304133 353042337 /nfs/dbraw/zinc/04/23/37/353042337.db2.gz QYQBITWZKMZLNJ-UHFFFAOYSA-N 0 0 205.352 0.467 10 0 BCAERN COc1cnc(-c2cn(C)nn2)nc1Cl ZINC000306837736 353042404 /nfs/dbraw/zinc/04/24/04/353042404.db2.gz WKZUKXDXUBZFDR-UHFFFAOYSA-N 0 0 225.639 0.934 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCCN1 ZINC000306887867 353043798 /nfs/dbraw/zinc/04/37/98/353043798.db2.gz VCFSOUDOTXUSND-UHFFFAOYSA-N 0 0 212.278 0.384 10 0 BCAERN CC1(C)COC(CC[NH2+]CC(=O)[O-])OC1 ZINC000040849081 187976905 /nfs/dbraw/zinc/97/69/05/187976905.db2.gz MLHKWXNYUOEMMR-UHFFFAOYSA-N 0 0 217.265 0.450 10 0 BCAERN CC(=O)OC[C@@H]1CCCCS1(=O)=O ZINC000307721941 353110844 /nfs/dbraw/zinc/11/08/44/353110844.db2.gz RFOJFKSWLSRGLM-QMMMGPOBSA-N 0 0 206.263 0.517 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1C[C@@H](F)C[NH2+]1)C1CC1 ZINC000307725011 353113280 /nfs/dbraw/zinc/11/32/80/353113280.db2.gz BGJNJWNQSIWHOX-VDAHYXPESA-N 0 0 200.257 0.601 10 0 BCAERN NCC(F)(F)C(=O)Nc1ccncc1 ZINC000307469840 353078847 /nfs/dbraw/zinc/07/88/47/353078847.db2.gz UOJISKTZWRTQNX-UHFFFAOYSA-N 0 0 201.176 0.614 10 0 BCAERN C=C(Cl)C(=O)NC1CCS(=O)CC1 ZINC000307511571 353080122 /nfs/dbraw/zinc/08/01/22/353080122.db2.gz DGBCVHYJXXSPDG-UHFFFAOYSA-N 0 0 221.709 0.766 10 0 BCAERN COc1ccc(O[C@H](C[NH3+])C(=O)[O-])cc1 ZINC000077304462 187987844 /nfs/dbraw/zinc/98/78/44/187987844.db2.gz NSMRMMBKUHVWFS-SECBINFHSA-N 0 0 211.217 0.486 10 0 BCAERN O=C1OCC[C@@H]1N[C@@H]1CCC2(C1)OCCO2 ZINC000307630225 353088749 /nfs/dbraw/zinc/08/87/49/353088749.db2.gz NTBXWFQMESDNON-BDAKNGLRSA-N 0 0 227.260 0.187 10 0 BCAERN CCOC(=O)[C@H]1C[C@@H]2CCN(C(C)=O)C[C@@H]2N1 ZINC000211653965 188008304 /nfs/dbraw/zinc/00/83/04/188008304.db2.gz ULFICFIHBQPZON-AXFHLTTASA-N 0 0 240.303 0.148 10 0 BCAERN CC(C)(C)N1C[C@@H](C(N)=S)CC1=O ZINC000083343440 188008321 /nfs/dbraw/zinc/00/83/21/188008321.db2.gz STNDRORBPDURGU-LURJTMIESA-N 0 0 200.307 0.920 10 0 BCAERN COc1ccc(O[C@@H](C)C(N)=O)c(N)c1 ZINC000026513882 188010417 /nfs/dbraw/zinc/01/04/17/188010417.db2.gz UMMYSDMKWVHZPD-LURJTMIESA-N 0 0 210.233 0.530 10 0 BCAERN CC(=O)NCC(=O)Nc1ccnc(Cl)c1 ZINC000232555076 353127827 /nfs/dbraw/zinc/12/78/27/353127827.db2.gz SBYKSSDEZSEOLO-UHFFFAOYSA-N 0 0 227.651 0.810 10 0 BCAERN CC(C)(O)C(=O)N1CCCC[C@H]1CO ZINC000232556951 353128643 /nfs/dbraw/zinc/12/86/43/353128643.db2.gz WFXULYZKLHUPEP-QMMMGPOBSA-N 0 0 201.266 0.131 10 0 BCAERN O=C(N[C@H]1CC[S@@](=O)C1)C1CCC1 ZINC000307730893 353120620 /nfs/dbraw/zinc/12/06/20/353120620.db2.gz LTDFEJBFZPHRRU-ISVAXAHUSA-N 0 0 201.291 0.424 10 0 BCAERN CC(=O)c1[nH]nc(N)c1Br ZINC000082380802 188004204 /nfs/dbraw/zinc/00/42/04/188004204.db2.gz XTHRZWIIEGFJSW-UHFFFAOYSA-N 0 0 204.027 0.957 10 0 BCAERN Cc1nc(C)c(CNC(=S)NN)o1 ZINC000307740684 353121666 /nfs/dbraw/zinc/12/16/66/353121666.db2.gz HYJORNQTPGJCFF-UHFFFAOYSA-N 0 0 200.267 0.129 10 0 BCAERN CCCCNC(=O)SC[C@H]([NH3+])C(=O)[O-] ZINC000388803621 353144041 /nfs/dbraw/zinc/14/40/41/353144041.db2.gz NVGRDJFWLCANRS-LURJTMIESA-N 0 0 220.294 0.641 10 0 BCAERN NC(=S)c1ncn([C@H]2CCSC2)n1 ZINC000405230948 353148920 /nfs/dbraw/zinc/14/89/20/353148920.db2.gz ASOPOUCHFKQOAW-YFKPBYRVSA-N 0 0 214.319 0.590 10 0 BCAERN CCCn1nncc1[C@H](O)c1cn[nH]c1 ZINC000309047826 538110144 /nfs/dbraw/zinc/11/01/44/538110144.db2.gz OCRSRQAZCZKBNA-SECBINFHSA-N 0 0 207.237 0.493 10 0 BCAERN Nc1cn(CO[C@@H]2CCOC2)ccc1=O ZINC000309098389 538110334 /nfs/dbraw/zinc/11/03/34/538110334.db2.gz HSQFDIJUVJUCKE-MRVPVSSYSA-N 0 0 210.233 0.194 10 0 BCAERN COC(=O)c1cnc(CSC)[nH]c1=O ZINC000300839466 538111079 /nfs/dbraw/zinc/11/10/79/538111079.db2.gz GJSHDCVGJMHERU-UHFFFAOYSA-N 0 0 214.246 0.832 10 0 BCAERN COC(=O)c1cnc([C@H]2CCOC2)[nH]c1=O ZINC000300955458 538111184 /nfs/dbraw/zinc/11/11/84/538111184.db2.gz USEUKLINNPRCIQ-LURJTMIESA-N 0 0 224.216 0.473 10 0 BCAERN Nc1cc(C[C@H](O)c2cn[nH]c2)ccn1 ZINC000309112819 538110526 /nfs/dbraw/zinc/11/05/26/538110526.db2.gz PCJRKXCMXNPMBW-VIFPVBQESA-N 0 0 204.233 0.663 10 0 BCAERN C[C@H](NC(=O)c1cnn(C)c1N)[C@@H]1CCCO1 ZINC000134408783 538112019 /nfs/dbraw/zinc/11/20/19/538112019.db2.gz AXGFHYWKOGFRPA-CBAPKCEASA-N 0 0 238.291 0.300 10 0 BCAERN C[C@@H](CC1CCC1)NC(=O)[C@H]1COCCN1 ZINC000638996505 353233045 /nfs/dbraw/zinc/23/30/45/353233045.db2.gz MMYRPPWNWJLDFS-GXSJLCMTSA-N 0 0 226.320 0.670 10 0 BCAERN Cc1cc(NC(=O)[C@@H](N)CC(N)=O)cs1 ZINC000638994566 353234218 /nfs/dbraw/zinc/23/42/18/353234218.db2.gz OBEMJYJRIDXDPN-ZETCQYMHSA-N 0 0 227.289 0.198 10 0 BCAERN NC(=O)c1nn(Cc2cncs2)cc1N ZINC000229731130 538111541 /nfs/dbraw/zinc/11/15/41/538111541.db2.gz DSUZFYIUEVVIFK-UHFFFAOYSA-N 0 0 223.261 0.069 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCNC(=O)C1)C1CC1 ZINC000158947597 538113708 /nfs/dbraw/zinc/11/37/08/538113708.db2.gz DHOYBNCTDDRFKB-IONNQARKSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1nc(N)sc1-c1nc(N)n(C)n1 ZINC000128370889 353290024 /nfs/dbraw/zinc/29/00/24/353290024.db2.gz WMYJYDDFLXEXSP-UHFFFAOYSA-N 0 0 210.266 0.411 10 0 BCAERN N#Cc1cnnc(N2C[C@@H]3CC[C@@H](O)C[C@@H]3C2)c1 ZINC000398870769 353294659 /nfs/dbraw/zinc/29/46/59/353294659.db2.gz UUJRLSFPFCWVKZ-QJPTWQEYSA-N 0 0 244.298 0.945 10 0 BCAERN Cc1nc([C@H](O)c2cnnn2C)cs1 ZINC000128056786 353279857 /nfs/dbraw/zinc/27/98/57/353279857.db2.gz GXKWOYWASZQZOZ-QMMMGPOBSA-N 0 0 210.262 0.662 10 0 BCAERN C=CC(=O)N1CCN(C(=O)C=C)[C@H](C)C1 ZINC000006031188 188269679 /nfs/dbraw/zinc/26/96/79/188269679.db2.gz BFUJPHFZFRWPQF-SECBINFHSA-N 0 0 208.261 0.418 10 0 BCAERN C=CN1CC[C@H](C(=O)O[C@H]2CCCO2)C1=O ZINC000090750879 188271206 /nfs/dbraw/zinc/27/12/06/188271206.db2.gz KUVPDZGLZMSZJL-IUCAKERBSA-N 0 0 225.244 0.658 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCC[NH2+][C@@H]1C(=O)[O-] ZINC000006022880 188277467 /nfs/dbraw/zinc/27/74/67/188277467.db2.gz HOLNCBNWYPBBFQ-YUMQZZPRSA-N 0 0 244.291 0.716 10 0 BCAERN CC(=O)CC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000019966701 188282219 /nfs/dbraw/zinc/28/22/19/188282219.db2.gz AWSYWWAUFFJNQT-UHFFFAOYSA-N 0 0 246.222 0.488 10 0 BCAERN Nc1cccnc1NC[C@H]1COCCO1 ZINC000038062642 188283055 /nfs/dbraw/zinc/28/30/55/188283055.db2.gz NLGXXLXFLZVKGH-QMMMGPOBSA-N 0 0 209.249 0.491 10 0 BCAERN Nc1cc(S(N)(=O)=O)ccc1-n1ccnc1 ZINC000034974528 188284607 /nfs/dbraw/zinc/28/46/07/188284607.db2.gz UNLVBDDRXAQVNI-UHFFFAOYSA-N 0 0 238.272 0.102 10 0 BCAERN Cc1cccc(NCCS(N)(=O)=O)n1 ZINC000037670724 188287330 /nfs/dbraw/zinc/28/73/30/188287330.db2.gz SAWTZEULPNNKTH-UHFFFAOYSA-N 0 0 215.278 0.090 10 0 BCAERN Nc1ccc(SCCN2CCNC2=O)nc1 ZINC000037191794 188287416 /nfs/dbraw/zinc/28/74/16/188287416.db2.gz VXNWIAKFITUVQI-UHFFFAOYSA-N 0 0 238.316 0.781 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)NC(=O)CCC(=O)[O-] ZINC000037796706 188288022 /nfs/dbraw/zinc/28/80/22/188288022.db2.gz SRTIMQFQWOIAES-SNVBAGLBSA-N 0 0 244.335 0.944 10 0 BCAERN COc1ccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])cc1F ZINC000038524775 188290760 /nfs/dbraw/zinc/29/07/60/188290760.db2.gz NHVNEVJTXFSOQS-BDAKNGLRSA-N 0 0 229.207 0.280 10 0 BCAERN COc1ccc(CCNC(C)=O)cc1N ZINC000038255531 188290823 /nfs/dbraw/zinc/29/08/23/188290823.db2.gz GVDDYTQLDGYCBB-UHFFFAOYSA-N 0 0 208.261 0.956 10 0 BCAERN Cc1ccc(N)cc1C(=O)N(CC(N)=O)C(C)C ZINC000041032002 188292890 /nfs/dbraw/zinc/29/28/90/188292890.db2.gz OCASDRMLGBCSKW-UHFFFAOYSA-N 0 0 249.314 0.913 10 0 BCAERN CC(C)N(C)C(=O)CSc1nnc(N)n1C ZINC000042583647 188293971 /nfs/dbraw/zinc/29/39/71/188293971.db2.gz HDPLAJYNNXNWRU-UHFFFAOYSA-N 0 0 243.336 0.356 10 0 BCAERN C1CCn2c(nnc2[C@@H]2COCCN2)C1 ZINC000083288045 188295271 /nfs/dbraw/zinc/29/52/71/188295271.db2.gz JLTFCGLSHCXLQL-QMMMGPOBSA-N 0 0 208.265 0.275 10 0 BCAERN CC(=O)NCCNc1cc(Cl)ncn1 ZINC000048631251 188297493 /nfs/dbraw/zinc/29/74/93/188297493.db2.gz DZQGCHMAQPMTIC-UHFFFAOYSA-N 0 0 214.656 0.678 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H](C)C(=O)NCC(C)C ZINC000049372666 188298378 /nfs/dbraw/zinc/29/83/78/188298378.db2.gz CSTJEISGSJUANC-VHSXEESVSA-N 0 0 244.335 0.688 10 0 BCAERN Cc1cc([N-]S(=O)(=O)C[C@@H]2CCC[NH2+]2)on1 ZINC000049632292 188298962 /nfs/dbraw/zinc/29/89/62/188298962.db2.gz KRWNOUQYVVKYES-QMMMGPOBSA-N 0 0 245.304 0.477 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[N@H+](C)C1)C(=O)[O-] ZINC000049477759 188299128 /nfs/dbraw/zinc/29/91/28/188299128.db2.gz ODGMVZPZBVYSQB-ZJUUUORDSA-N 0 0 242.319 0.554 10 0 BCAERN Cc1nccc(CNCc2cnccn2)n1 ZINC000054766572 188300138 /nfs/dbraw/zinc/30/01/38/188300138.db2.gz HAUYSVIPRXWCBM-UHFFFAOYSA-N 0 0 215.260 0.865 10 0 BCAERN C[C@H](O)C(C)(C)Nc1nc(N)ns1 ZINC000128999501 353307608 /nfs/dbraw/zinc/30/76/08/353307608.db2.gz JJAILPYYMOPFKA-BYPYZUCNSA-N 0 0 202.283 0.692 10 0 BCAERN CC(=O)N1CCC2(CCNC(=O)C2)CC1 ZINC000095937837 188320981 /nfs/dbraw/zinc/32/09/81/188320981.db2.gz SKXPQYLHSBQXKN-UHFFFAOYSA-N 0 0 210.277 0.525 10 0 BCAERN C=CC(=O)N1CC[C@H]2NC(=O)CC[C@H]2C1 ZINC000160150928 353314543 /nfs/dbraw/zinc/31/45/43/353314543.db2.gz AXQNSIDVKGDCID-DTWKUNHWSA-N 0 0 208.261 0.300 10 0 BCAERN CC(C)c1cc(NS(N)(=O)=O)[nH]n1 ZINC000129480498 353320012 /nfs/dbraw/zinc/32/00/12/353320012.db2.gz OOOUSLFGTFVDHX-UHFFFAOYSA-N 0 0 204.255 0.149 10 0 BCAERN Nc1nsc(NC2(CO)CCC2)n1 ZINC000129862669 353337708 /nfs/dbraw/zinc/33/77/08/353337708.db2.gz RESPTPLTEVUIIC-UHFFFAOYSA-N 0 0 200.267 0.447 10 0 BCAERN CC(C)(C)[C@@H](O)CN1C(=O)CCCC1=O ZINC000044186209 188326265 /nfs/dbraw/zinc/32/62/65/188326265.db2.gz DHUJUTIVEDNSAP-QMMMGPOBSA-N 0 0 213.277 0.933 10 0 BCAERN NCC(=O)c1cc2c(cc1N)OCCO2 ZINC000045167750 188326354 /nfs/dbraw/zinc/32/63/54/188326354.db2.gz MYBVSBANROPCQR-UHFFFAOYSA-N 0 0 208.217 0.181 10 0 BCAERN C/C=C/C[C@H](C)[C@H](O)[C@H]([NH2+]C)C(=O)[O-] ZINC000013353468 188335181 /nfs/dbraw/zinc/33/51/81/188335181.db2.gz AHQFCPOIMVMDEZ-NNOMOCGJSA-N 0 0 201.266 0.622 10 0 BCAERN CC(=O)O[C@H]1C=CO[C@H](C)[C@@H]1OC(C)=O ZINC000002573071 188335630 /nfs/dbraw/zinc/33/56/30/188335630.db2.gz NDEGMKQAZZBNBB-UASFKTIASA-N 0 0 214.217 0.782 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCOCCO ZINC000077370479 353349954 /nfs/dbraw/zinc/34/99/54/353349954.db2.gz BKOMXOIUJRFYTF-NXEZZACHSA-N 0 0 203.282 0.105 10 0 BCAERN CCC[C@@H](C(=O)OCC)n1cnc(N)n1 ZINC000216510878 538115675 /nfs/dbraw/zinc/11/56/75/538115675.db2.gz IFLBUALOGKQDFJ-ZETCQYMHSA-N 0 0 212.253 0.765 10 0 BCAERN CC(=O)N1CCN(c2ccc(C=O)o2)CC1 ZINC000031973692 188357743 /nfs/dbraw/zinc/35/77/43/188357743.db2.gz FDFZKAMHNCZLQD-UHFFFAOYSA-N 0 0 222.244 0.761 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000223226820 353368990 /nfs/dbraw/zinc/36/89/90/353368990.db2.gz OFMLAGRAJRUHAJ-HRDYMLBCSA-N 0 0 201.266 0.959 10 0 BCAERN COC(=O)C(=O)N1CC[C@H]2CCCC[C@H]21 ZINC000165517444 353378412 /nfs/dbraw/zinc/37/84/12/353378412.db2.gz VDTRYTZIRLJNSV-RKDXNWHRSA-N 0 0 211.261 0.951 10 0 BCAERN CC(=O)NC1CN(C(=O)Cc2ccc(O)cc2)C1 ZINC000191498710 188351095 /nfs/dbraw/zinc/35/10/95/188351095.db2.gz QAQMBWYEFHCYDI-UHFFFAOYSA-N 0 0 248.282 0.282 10 0 BCAERN O=C([O-])[C@]1([C@@H]2CCSC2)CC[NH2+]C1 ZINC000405447097 353419915 /nfs/dbraw/zinc/41/99/15/353419915.db2.gz FSEAVHQCEIPIOU-VXNVDRBHSA-N 0 0 201.291 0.804 10 0 BCAERN COCCN(CC(F)(F)CN)C(C)C ZINC000308566376 538116890 /nfs/dbraw/zinc/11/68/90/538116890.db2.gz HWOAIVOSNVVKRC-UHFFFAOYSA-N 0 0 210.268 0.937 10 0 BCAERN Cc1cnn(CCNCc2ncnn2C)c1 ZINC000226811531 491051171 /nfs/dbraw/zinc/05/11/71/491051171.db2.gz KJQCUTIAJNGQER-UHFFFAOYSA-N 0 0 220.280 0.110 10 0 BCAERN CC(CO)(CO)Cn1cc(Cl)c(N)n1 ZINC000308731328 538117330 /nfs/dbraw/zinc/11/73/30/538117330.db2.gz JPQQGYDVPZLUAR-UHFFFAOYSA-N 0 0 219.672 0.110 10 0 BCAERN CC1(O)CN(C(=O)c2ccc(Cl)nn2)C1 ZINC000232796596 353481171 /nfs/dbraw/zinc/48/11/71/353481171.db2.gz VWCMAJLKEWVQJB-UHFFFAOYSA-N 0 0 227.651 0.337 10 0 BCAERN CNS(=O)(=O)Nc1cccc(N)c1C ZINC000160197486 353518047 /nfs/dbraw/zinc/51/80/47/353518047.db2.gz PSFITKMNZUFBAZ-UHFFFAOYSA-N 0 0 215.278 0.453 10 0 BCAERN CC[C@@H]1NCN([C@H]2CCSC2)C1=O ZINC000231468164 353605398 /nfs/dbraw/zinc/60/53/98/353605398.db2.gz XJRXWDDADSQZFI-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@H]1C(=O)NCCN1[C@H]1CCCCC1=O ZINC000252417252 363237471 /nfs/dbraw/zinc/23/74/71/363237471.db2.gz QOYDKTBAWCRYLK-IUCAKERBSA-N 0 0 210.277 0.318 10 0 BCAERN CCNc1sc(C(N)=O)c(N)c1OC ZINC000233695397 353835110 /nfs/dbraw/zinc/83/51/10/353835110.db2.gz SBZKEDGASMSXJN-UHFFFAOYSA-N 0 0 215.278 0.870 10 0 BCAERN C[C@@H]1C[C@H](C)C[N@@H+](C[C@@](C)(N)C(=O)[O-])C1 ZINC000218947415 354043225 /nfs/dbraw/zinc/04/32/25/354043225.db2.gz KYYNLFRFOWTXRT-WCABBAIRSA-N 0 0 214.309 0.766 10 0 BCAERN Cc1ccnc(N2C[C@@H](F)C[C@H]2CO)n1 ZINC000343996796 354064952 /nfs/dbraw/zinc/06/49/52/354064952.db2.gz ZUIKZVUQYYLBNU-IUCAKERBSA-N 0 0 211.240 0.694 10 0 BCAERN C[C@H]1COCCN1C(=O)CCc1ncc[nH]1 ZINC000344163602 354168364 /nfs/dbraw/zinc/16/83/64/354168364.db2.gz VVIYCVLWRFDOEW-VIFPVBQESA-N 0 0 223.276 0.590 10 0 BCAERN [NH3+]C[C@@H](Nc1cc(F)ccc1F)C(=O)[O-] ZINC000301040121 363369400 /nfs/dbraw/zinc/36/94/00/363369400.db2.gz VWADADYRYOUEIT-MRVPVSSYSA-N 0 0 216.187 0.789 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C2CC(C)C2)C1 ZINC000578033400 366198362 /nfs/dbraw/zinc/19/83/62/366198362.db2.gz UVTOHHRKBSVYFQ-WFBLGPOFSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@]1(F)CCN(C(=O)[C@@]2(O)CCSC2)C1 ZINC000335938913 134013568 /nfs/dbraw/zinc/01/35/68/134013568.db2.gz DDBCUYGWMUAJCR-VHSXEESVSA-N 0 0 233.308 0.815 10 0 BCAERN [NH3+]C[C@H](NOCc1ccccc1)C(=O)[O-] ZINC000301049328 363381457 /nfs/dbraw/zinc/38/14/57/363381457.db2.gz ZMMWFXGKKTZUBD-VIFPVBQESA-N 0 0 210.233 0.120 10 0 BCAERN O=C(C1CSC1)N1CC[C@H](CCO)C1 ZINC000631987543 363424731 /nfs/dbraw/zinc/42/47/31/363424731.db2.gz IJKHGPCMAYNGAS-MRVPVSSYSA-N 0 0 215.318 0.580 10 0 BCAERN CCC[C@H](NC(=O)[C@@](C)([NH3+])CCC)C(=O)[O-] ZINC000040483081 358492283 /nfs/dbraw/zinc/49/22/83/358492283.db2.gz JNTCGARLDGBKND-KWQFWETISA-N 0 0 230.308 0.873 10 0 BCAERN CCC[C@H](NC(=O)[C@](C)([NH3+])CCC)C(=O)[O-] ZINC000040483079 358492346 /nfs/dbraw/zinc/49/23/46/358492346.db2.gz JNTCGARLDGBKND-GZMMTYOYSA-N 0 0 230.308 0.873 10 0 BCAERN COC[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000234739628 363429150 /nfs/dbraw/zinc/42/91/50/363429150.db2.gz YTAUJHSHPHERSW-LPEHRKFASA-N 0 0 215.293 0.546 10 0 BCAERN CS(=O)(=O)[C@@H]1CCN(C/C=C\Cl)C1 ZINC000308312607 355335265 /nfs/dbraw/zinc/33/52/65/355335265.db2.gz SXEVYHOHRFBFMX-DLRBJTRDSA-N 0 0 223.725 0.858 10 0 BCAERN C/C=C\CN1CCSC[C@H]1C(N)=O ZINC000308305753 355321254 /nfs/dbraw/zinc/32/12/54/355321254.db2.gz OGUWGJBSYWHUAA-KZUAUGPASA-N 0 0 200.307 0.465 10 0 BCAERN CO[C@H](C)Cn1cnc(Cl)c(N)c1=O ZINC000166283295 355351873 /nfs/dbraw/zinc/35/18/73/355351873.db2.gz RSGSUFVMQUYAPK-RXMQYKEDSA-N 0 0 217.656 0.514 10 0 BCAERN C[C@@H](N[C@H]1CCOC1=O)C(=O)Nc1ccccc1 ZINC000040177287 355398849 /nfs/dbraw/zinc/39/88/49/355398849.db2.gz VDOWIOFIZVZVDD-KOLCDFICSA-N 0 0 248.282 0.919 10 0 BCAERN C[C@H](N[C@@H]1CCOC1=O)C(=O)Nc1ccccc1 ZINC000040177284 355398905 /nfs/dbraw/zinc/39/89/05/355398905.db2.gz VDOWIOFIZVZVDD-GXSJLCMTSA-N 0 0 248.282 0.919 10 0 BCAERN N=C(NCCO)C(Cl)(Cl)Cl ZINC000002679998 181199278 /nfs/dbraw/zinc/19/92/78/181199278.db2.gz AKDRGRZIECOBLE-UHFFFAOYSA-N 0 0 205.472 0.916 10 0 BCAERN COc1ncc(CN[C@@H]2CCNC2=O)s1 ZINC000639302118 355644951 /nfs/dbraw/zinc/64/49/51/355644951.db2.gz CFMJOSICOXXRKB-SSDOTTSWSA-N 0 0 227.289 0.130 10 0 BCAERN NC(=O)[C@@H]1CSCCN1C(=O)[C@@H]1CCCO1 ZINC000334216913 181203522 /nfs/dbraw/zinc/20/35/22/181203522.db2.gz GPMOKSHVVVHHLX-YUMQZZPRSA-N 0 0 244.316 0.645 10 0 BCAERN OC[C@@H]1CC[C@@H]2CN(c3ncccn3)CC[N@@H+]2C1 ZINC000036439886 355750593 /nfs/dbraw/zinc/75/05/93/355750593.db2.gz NVSVQGNOFHTOOK-VXGBXAGGSA-N 0 0 248.330 0.370 10 0 BCAERN Cc1nn(C)cc1CN1CN=NC1=S ZINC000160255210 355761330 /nfs/dbraw/zinc/76/13/30/355761330.db2.gz BAMNMESBYKULML-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN Nc1nc(C[C@H]2CCCO2)[nH]c(=S)n1 ZINC000137342818 355795106 /nfs/dbraw/zinc/79/51/06/355795106.db2.gz DXFZZDJDRVKUPW-RXMQYKEDSA-N 0 0 212.278 0.464 10 0 BCAERN C[C@@H]1OCC[C@@H]1c1nc(N)nc(Cl)n1 ZINC000137349855 355805523 /nfs/dbraw/zinc/80/55/23/355805523.db2.gz FLPWINBHOCRVDW-WHFBIAKZSA-N 0 0 214.656 1.000 10 0 BCAERN CC(=O)N[C@H]1CCN(c2nsnc2Cl)C1 ZINC000160311099 355873905 /nfs/dbraw/zinc/87/39/05/355873905.db2.gz FDZOLMXKKHGHAA-LURJTMIESA-N 0 0 246.723 0.906 10 0 BCAERN CCOC(=O)[C@@H]1CCCCN1C(N)=O ZINC000035180692 355875040 /nfs/dbraw/zinc/87/50/40/355875040.db2.gz XTIUXIXFWKESKW-ZETCQYMHSA-N 0 0 200.238 0.483 10 0 BCAERN CC(C)(C)NC(=O)CNC1=NCCS1 ZINC000168528999 355878958 /nfs/dbraw/zinc/87/89/58/355878958.db2.gz ADHPYKVXEUCTCK-UHFFFAOYSA-N 0 0 215.322 0.594 10 0 BCAERN NC(=O)CNC(=O)[C@@H]1CCc2ccccc2N1 ZINC000019483026 181234828 /nfs/dbraw/zinc/23/48/28/181234828.db2.gz WCKFFWISXKSJPD-JTQLQIEISA-N 0 0 233.271 0.015 10 0 BCAERN NC(=O)C[NH2+]Cc1ccccc1N1CCCC1 ZINC000035011271 181235508 /nfs/dbraw/zinc/23/55/08/181235508.db2.gz RCHOTAGLVMGKSI-UHFFFAOYSA-N 0 0 233.315 0.862 10 0 BCAERN NC(=O)CNc1ccc2c(c1)OCCCO2 ZINC000020043341 181236595 /nfs/dbraw/zinc/23/65/95/181236595.db2.gz RONUJANVRGZCTE-UHFFFAOYSA-N 0 0 222.244 0.745 10 0 BCAERN NC(=O)CNc1c(F)cc(N)cc1F ZINC000038039871 181237172 /nfs/dbraw/zinc/23/71/72/181237172.db2.gz YAKDYMUGOJNKAB-UHFFFAOYSA-N 0 0 201.176 0.444 10 0 BCAERN NC(=O)CNc1ccc(Br)cc1N ZINC000020381741 181237198 /nfs/dbraw/zinc/23/71/98/181237198.db2.gz SAFVXMYDBRBNTN-UHFFFAOYSA-N 0 0 244.092 0.929 10 0 BCAERN NC(=O)CNc1cc2c(cc1N)CCC(=O)N2 ZINC000035355784 181237224 /nfs/dbraw/zinc/23/72/24/181237224.db2.gz XUIVQUVEJSMTCM-UHFFFAOYSA-N 0 0 234.259 0.051 10 0 BCAERN NC(=O)CNc1ccc2c(c1)OCCO2 ZINC000020049417 181237367 /nfs/dbraw/zinc/23/73/67/181237367.db2.gz PJAHSZBPAPWKDU-UHFFFAOYSA-N 0 0 208.217 0.355 10 0 BCAERN NC(=O)CNc1ccc(N)c2cccnc12 ZINC000088189263 181237435 /nfs/dbraw/zinc/23/74/35/181237435.db2.gz NXSCBPAHZFCSOO-UHFFFAOYSA-N 0 0 216.244 0.714 10 0 BCAERN NC(=O)CNc1ccc(C(N)=S)cc1Cl ZINC000062795072 181237448 /nfs/dbraw/zinc/23/74/48/181237448.db2.gz WXUOKJSTMXHCIG-UHFFFAOYSA-N 0 0 243.719 0.871 10 0 BCAERN NC(=O)COc1ccc(CC(N)=S)cc1 ZINC000019423088 181238313 /nfs/dbraw/zinc/23/83/13/181238313.db2.gz UZBJODZDWBDSIO-UHFFFAOYSA-N 0 0 224.285 0.379 10 0 BCAERN NC(=O)CSc1[nH]c(=O)nc2c1CCCC2 ZINC000005154280 181240335 /nfs/dbraw/zinc/24/03/35/181240335.db2.gz DAGNSZLHNLYQMI-UHFFFAOYSA-N 0 0 239.300 0.226 10 0 BCAERN NC(=O)CSc1ccc(N)cc1F ZINC000037194538 181240426 /nfs/dbraw/zinc/24/04/26/181240426.db2.gz HZQPIZQVZCNNCT-UHFFFAOYSA-N 0 0 200.238 0.985 10 0 BCAERN NC(=O)CCNc1c(N)ccc(F)c1F ZINC000053165152 181225708 /nfs/dbraw/zinc/22/57/08/181225708.db2.gz ZBLDVBBYIAWXNC-UHFFFAOYSA-N 0 0 215.203 0.834 10 0 BCAERN NC(=O)CCNc1cc2ccccc2c(=O)[nH]1 ZINC000037757224 181226934 /nfs/dbraw/zinc/22/69/34/181226934.db2.gz JUDDXRCUCJSXJC-UHFFFAOYSA-N 0 0 231.255 0.815 10 0 BCAERN NC(=O)CCn1c(N)nc2c1cccc2F ZINC000037421524 181228098 /nfs/dbraw/zinc/22/80/98/181228098.db2.gz ORIYQIUMXIPESL-UHFFFAOYSA-N 0 0 222.223 0.633 10 0 BCAERN NC(=O)CN(c1ncc(N)cn1)C1CCCC1 ZINC000042428288 181229264 /nfs/dbraw/zinc/22/92/64/181229264.db2.gz OYNJGUMSPYRFDK-UHFFFAOYSA-N 0 0 235.291 0.293 10 0 BCAERN NC(=O)CN1c2ccc(N)cc2CCCC1=O ZINC000035323076 181229484 /nfs/dbraw/zinc/22/94/84/181229484.db2.gz DMKHOZFULKGQBF-UHFFFAOYSA-N 0 0 233.271 0.423 10 0 BCAERN NC(=O)CCn1cnc2cc(N)ccc21 ZINC000052852858 181229966 /nfs/dbraw/zinc/22/99/66/181229966.db2.gz AWKNJZABZDSQOR-UHFFFAOYSA-N 0 0 204.233 0.494 10 0 BCAERN NC(=O)CN1C(=O)CS[C@H]1c1ccccc1 ZINC000028386295 181231722 /nfs/dbraw/zinc/23/17/22/181231722.db2.gz KWNZRXPYZDAZCT-NSHDSACASA-N 0 0 236.296 0.746 10 0 BCAERN NC(=O)CN1C(=O)CS[C@@H]1c1ccccc1 ZINC000028386289 181232004 /nfs/dbraw/zinc/23/20/04/181232004.db2.gz KWNZRXPYZDAZCT-LLVKDONJSA-N 0 0 236.296 0.746 10 0 BCAERN CC(=O)N[C@H]1CCN(C(=O)OC(C)C)C1 ZINC000127745393 324785299 /nfs/dbraw/zinc/78/52/99/324785299.db2.gz XXRMNBMEBXVALI-VIFPVBQESA-N 0 0 214.265 0.742 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NC1CCCCCCC1 ZINC000037622947 181244269 /nfs/dbraw/zinc/24/42/69/181244269.db2.gz WQHOFWUPPLALMB-JTQLQIEISA-N 0 0 241.335 0.418 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1ccc(F)cc1F ZINC000037623173 181245243 /nfs/dbraw/zinc/24/52/43/181245243.db2.gz BCXKEGRLGJSUCX-ZETCQYMHSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1ccccc1Cl ZINC000037481766 181245262 /nfs/dbraw/zinc/24/52/62/181245262.db2.gz VXVKQNJEBOOPGT-ZETCQYMHSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)Cn1cc(N[C@H]2CCSC2)cn1 ZINC000036998396 181248318 /nfs/dbraw/zinc/24/83/18/181248318.db2.gz KSGFGXCGBJVFCC-ZETCQYMHSA-N 0 0 226.305 0.286 10 0 BCAERN NC(=O)Cn1ccc2ccc(C=O)cc21 ZINC000020457277 181248564 /nfs/dbraw/zinc/24/85/64/181248564.db2.gz AAIHEZLKQACFTB-UHFFFAOYSA-N 0 0 202.213 0.939 10 0 BCAERN NC(=O)NC(=O)CNCc1ccccc1F ZINC000020053075 181254414 /nfs/dbraw/zinc/25/44/14/181254414.db2.gz LIVNAMAPAQDTTL-UHFFFAOYSA-N 0 0 225.223 0.110 10 0 BCAERN CN(C)c1nc(=NN)[nH]c2ccccc21 ZINC000087897742 356225890 /nfs/dbraw/zinc/22/58/90/356225890.db2.gz AUWYWMYXTOHZHY-UHFFFAOYSA-N 0 0 203.249 0.981 10 0 BCAERN NC(=O)[C@@H](NCC(F)(F)F)[C@@H]1CCOC1 ZINC000037971391 181265536 /nfs/dbraw/zinc/26/55/36/181265536.db2.gz AIXRYBQAXQMNSR-RITPCOANSA-N 0 0 226.198 0.029 10 0 BCAERN CCC(F)(F)CN1CCO[C@H](CO)C1 ZINC000639512945 356349845 /nfs/dbraw/zinc/34/98/45/356349845.db2.gz DQEVDAOYBXVQRN-QMMMGPOBSA-N 0 0 209.236 0.725 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246493694 181268993 /nfs/dbraw/zinc/26/89/93/181268993.db2.gz PNMXJIOEEKPLPE-GUBZILKMSA-N 0 0 222.288 0.509 10 0 BCAERN NC(=O)[C@@H]1CCCN1Cc1c(N)cccc1F ZINC000104054978 181269603 /nfs/dbraw/zinc/26/96/03/181269603.db2.gz IPYFOASDSOPEOM-NSHDSACASA-N 0 0 237.278 0.858 10 0 BCAERN NC(=O)[C@@H]1COCCN1CC1CCCCC1 ZINC000092228620 181272505 /nfs/dbraw/zinc/27/25/05/181272505.db2.gz FIMCMMALNLANNB-NSHDSACASA-N 0 0 226.320 0.753 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)[C@H]1CC=CCC1 ZINC000091779169 181272989 /nfs/dbraw/zinc/27/29/89/181272989.db2.gz WAWPEFYHLNHVDX-UWVGGRQHSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@@]1(O)CCCN(C(=O)c2ccccc2)C1 ZINC000285486821 181275067 /nfs/dbraw/zinc/27/50/67/181275067.db2.gz LMBVDXBVJLHQGE-CYBMUJFWSA-N 0 0 248.282 0.139 10 0 BCAERN CCOC(=O)c1c(F)ncn1COC ZINC000136908145 356420753 /nfs/dbraw/zinc/42/07/53/356420753.db2.gz QCJROIYFJAZDNY-UHFFFAOYSA-N 0 0 202.185 0.803 10 0 BCAERN C[C@@H]([C@@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000167832207 356445056 /nfs/dbraw/zinc/44/50/56/356445056.db2.gz HZRVGZWTGVRFHP-POYBYMJQSA-N 0 0 203.263 0.481 10 0 BCAERN CCn1ncc(N)c(Br)c1=O ZINC000167826698 356445356 /nfs/dbraw/zinc/44/53/56/356445356.db2.gz LKRGGLIZQCGFBT-UHFFFAOYSA-N 0 0 218.054 0.608 10 0 BCAERN CC(C)=CCNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000190621107 356447597 /nfs/dbraw/zinc/44/75/97/356447597.db2.gz QSALCPRXDXYXPL-JTQLQIEISA-N 0 0 239.319 0.873 10 0 BCAERN NC(=O)c1ncc(C(F)(F)F)cc1N ZINC000145410832 356481010 /nfs/dbraw/zinc/48/10/10/356481010.db2.gz QONUXPIZRCTRKB-UHFFFAOYSA-N 0 0 205.139 0.782 10 0 BCAERN NC(=O)[C@H]1C(=O)OC2(CC2)[C@@H]1c1ccccc1 ZINC000001701134 181279430 /nfs/dbraw/zinc/27/94/30/181279430.db2.gz UIWOEEOOFYZUBE-VHSXEESVSA-N 0 0 231.251 0.961 10 0 BCAERN Cc1sc(C(=O)NCCO)cc1N ZINC000040302486 356470678 /nfs/dbraw/zinc/47/06/78/356470678.db2.gz WVIIHOLHFJOWMR-UHFFFAOYSA-N 0 0 200.263 0.361 10 0 BCAERN NC(=O)[C@H](NCC(F)(F)F)[C@H]1CCOC1 ZINC000037971394 181278209 /nfs/dbraw/zinc/27/82/09/181278209.db2.gz AIXRYBQAXQMNSR-NTSWFWBYSA-N 0 0 226.198 0.029 10 0 BCAERN NC(=O)[C@H]1CCCN1Cc1c(N)cccc1F ZINC000104054973 181282127 /nfs/dbraw/zinc/28/21/27/181282127.db2.gz IPYFOASDSOPEOM-LLVKDONJSA-N 0 0 237.278 0.858 10 0 BCAERN NC(=O)[C@H]1COCCN1Cc1ccc(F)cc1 ZINC000092228603 181283416 /nfs/dbraw/zinc/28/34/16/181283416.db2.gz DUEZOBYBJSLTJT-LLVKDONJSA-N 0 0 238.262 0.512 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)c1ccccc1 ZINC000091785775 181283488 /nfs/dbraw/zinc/28/34/88/181283488.db2.gz WRSMDGRYIIDBKZ-SNVBAGLBSA-N 0 0 234.255 0.013 10 0 BCAERN NC(=O)[C@H]1COCCN1CCCc1ccccc1 ZINC000092230522 181283883 /nfs/dbraw/zinc/28/38/83/181283883.db2.gz DVZBOMDRXIWMMT-CYBMUJFWSA-N 0 0 248.326 0.805 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000129248024 324931436 /nfs/dbraw/zinc/93/14/36/324931436.db2.gz UALMQDXUASBYGC-RKDXNWHRSA-N 0 0 229.276 0.575 10 0 BCAERN NC(=O)[C@H]1Cc2c3ccccc3n(CO)c2CN1 ZINC000073734320 181284535 /nfs/dbraw/zinc/28/45/35/181284535.db2.gz ZWMRAHOLPUOYFS-SNVBAGLBSA-N 0 0 245.282 0.091 10 0 BCAERN NC(=O)c1[nH]cnc1OC(=O)C1CCC1 ZINC000033876006 181286318 /nfs/dbraw/zinc/28/63/18/181286318.db2.gz SHHRLINCOHUSHV-UHFFFAOYSA-N 0 0 209.205 0.214 10 0 BCAERN C[C@@H](NC(=O)NC[C@]1(O)CCOC1)C(C)(C)C ZINC000179591448 366273152 /nfs/dbraw/zinc/27/31/52/366273152.db2.gz FMDUQESXHCTFSV-BXKDBHETSA-N 0 0 244.335 0.872 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)CC[C@H]1C ZINC000421032666 192308832 /nfs/dbraw/zinc/30/88/32/192308832.db2.gz ZDHUPDOYHCZTMT-NXEZZACHSA-N 0 0 239.323 0.599 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)CC[C@@H]1C ZINC000421032729 192309957 /nfs/dbraw/zinc/30/99/57/192309957.db2.gz ZDHUPDOYHCZTMT-VHSXEESVSA-N 0 0 239.323 0.599 10 0 BCAERN C[C@H](CN(C)C(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000387149274 363521159 /nfs/dbraw/zinc/52/11/59/363521159.db2.gz NWTVYHKEKRVGQO-SKDRFNHKSA-N 0 0 242.319 0.698 10 0 BCAERN NC(=O)c1cc(-n2cccn2)c(F)cc1N ZINC000050033848 181287413 /nfs/dbraw/zinc/28/74/13/181287413.db2.gz BJPGTIKDNJNESB-UHFFFAOYSA-N 0 0 220.207 0.693 10 0 BCAERN CS(=O)(=O)N1CCNc2ncccc2C1 ZINC000008700356 538461008 /nfs/dbraw/zinc/46/10/08/538461008.db2.gz XJMOVIIANVLFMZ-UHFFFAOYSA-N 0 0 227.289 0.269 10 0 BCAERN CCn1nc(C)c([C@H](C)S(N)(=O)=O)c1C ZINC000050349912 538469799 /nfs/dbraw/zinc/46/97/99/538469799.db2.gz TWWWOFOQBAPWRC-QMMMGPOBSA-N 0 0 231.321 0.869 10 0 BCAERN Cc1nn(C)c(C)c1[C@@H](C)S(N)(=O)=O ZINC000050349908 538469816 /nfs/dbraw/zinc/46/98/16/538469816.db2.gz HFGFDNNJCXKMRA-SSDOTTSWSA-N 0 0 217.294 0.386 10 0 BCAERN CCS(=O)(=O)N[C@H]1CC[C@H](CO)C1 ZINC000675059198 538484089 /nfs/dbraw/zinc/48/40/89/538484089.db2.gz CVGWURAIZJHVAF-YUMQZZPRSA-N 0 0 207.295 0.087 10 0 BCAERN CSC[C@@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068771 538496853 /nfs/dbraw/zinc/49/68/53/538496853.db2.gz SPRKSIBNVPMCRA-LURJTMIESA-N 0 0 242.304 0.374 10 0 BCAERN OC[C@@H](O)CNc1ncc(F)cc1F ZINC000160375047 356661582 /nfs/dbraw/zinc/66/15/82/356661582.db2.gz IYWYPWZWVDBGDJ-LURJTMIESA-N 0 0 204.176 0.125 10 0 BCAERN COC[C@H](O)Cc1cn(Cc2cccnc2)nn1 ZINC000675060959 538486601 /nfs/dbraw/zinc/48/66/01/538486601.db2.gz SOOWHSBDGBSLPW-GFCCVEGCSA-N 0 0 248.286 0.271 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC[C@]2(CO)CCC[C@H]12 ZINC000675061291 538486869 /nfs/dbraw/zinc/48/68/69/538486869.db2.gz YYDQHNYAURTHCO-MDZLAQPJSA-N 0 0 239.315 0.786 10 0 BCAERN CC(=O)N1CCCC[C@@H]1CC[S@](N)=O ZINC000675068786 538497120 /nfs/dbraw/zinc/49/71/20/538497120.db2.gz SUAGSDMAMCSBET-YMTOWFKASA-N 0 0 218.322 0.400 10 0 BCAERN COC(=O)c1cccc(Cn2cc(C=O)cn2)n1 ZINC000675066590 538492512 /nfs/dbraw/zinc/49/25/12/538492512.db2.gz RPKADNYTXRUFHB-UHFFFAOYSA-N 0 0 245.238 0.926 10 0 BCAERN CCCCOC[C@@H](O)CSCCC(N)=O ZINC000399391905 356657919 /nfs/dbraw/zinc/65/79/19/356657919.db2.gz CFVOSUVYLFHRHY-SECBINFHSA-N 0 0 235.349 0.773 10 0 BCAERN N[S@](=O)C[C@@H]1CC[C@H](C(F)(F)F)O1 ZINC000675067182 538493390 /nfs/dbraw/zinc/49/33/90/538493390.db2.gz BGWOETJEQUQLEB-IIZBZNGZSA-N 0 0 217.212 0.719 10 0 BCAERN CC(C)(C)S(=O)(=O)CCC[S@](N)=O ZINC000675070716 538501208 /nfs/dbraw/zinc/50/12/08/538501208.db2.gz BSAGOLCORMZOSM-GFCCVEGCSA-N 0 0 227.351 0.212 10 0 BCAERN C[C@H](C(N)=S)N1C(=O)CCCC1=O ZINC000040365092 356672591 /nfs/dbraw/zinc/67/25/91/356672591.db2.gz KBMFCTHYFCTNRW-RXMQYKEDSA-N 0 0 200.263 0.200 10 0 BCAERN COC(=O)[C@@H]1CCCC[C@@H]1[S@](N)=O ZINC000675070538 538501839 /nfs/dbraw/zinc/50/18/39/538501839.db2.gz BBYXFQYNSXHEHR-DDZXGWPLSA-N 0 0 205.279 0.341 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([S@](N)=O)C1 ZINC000675071088 538501862 /nfs/dbraw/zinc/50/18/62/538501862.db2.gz GYXAIZLHFDRWFK-KWKYVRJSSA-N 0 0 234.321 0.618 10 0 BCAERN N[S@](=O)[C@H]([C@H]1CCCO1)C(F)(F)F ZINC000675072109 538502437 /nfs/dbraw/zinc/50/24/37/538502437.db2.gz XXMDTNYKCBFAAA-FFAXWDADSA-N 0 0 217.212 0.719 10 0 BCAERN CC(C)(C)OC(=O)NCCC[S@](N)=O ZINC000675071865 538502504 /nfs/dbraw/zinc/50/25/04/538502504.db2.gz SKEUVWLIPZTEAK-CQSZACIVSA-N 0 0 222.310 0.524 10 0 BCAERN CCOC1(C[S@](N)=O)CCOCC1 ZINC000675071567 538502569 /nfs/dbraw/zinc/50/25/69/538502569.db2.gz NMBRUKODAIFEHG-CYBMUJFWSA-N 0 0 207.295 0.195 10 0 BCAERN N[S@@](=O)[C@H]1CCCN(C(=O)C2CCCC2)C1 ZINC000675072177 538503256 /nfs/dbraw/zinc/50/32/56/538503256.db2.gz ZTEDLZVSZYNOSY-QFYYESIMSA-N 0 0 244.360 0.790 10 0 BCAERN CCOC(=O)CC(=O)N[C@H]1CC[C@@H]1OC ZINC000675076551 538511544 /nfs/dbraw/zinc/51/15/44/538511544.db2.gz OSHMYDWRHCEQMR-YUMQZZPRSA-N 0 0 215.249 0.233 10 0 BCAERN CC(C)(O)c1cn(Cc2csc(N)n2)nn1 ZINC000675073752 538506524 /nfs/dbraw/zinc/50/65/24/538506524.db2.gz TYRRSJXEZIHYFZ-UHFFFAOYSA-N 0 0 239.304 0.593 10 0 BCAERN COC(=O)CNCc1c(OC)nsc1OC ZINC000675075600 538509998 /nfs/dbraw/zinc/50/99/98/538509998.db2.gz SBUAZKRWQLWZSD-UHFFFAOYSA-N 0 0 246.288 0.423 10 0 BCAERN CCOC(=O)CC(=O)N[C@H]1CC[C@H]1OC ZINC000675076547 538510927 /nfs/dbraw/zinc/51/09/27/538510927.db2.gz OSHMYDWRHCEQMR-JGVFFNPUSA-N 0 0 215.249 0.233 10 0 BCAERN CCOC(=O)CC(=O)N[C@@H]1CC[C@@H]1OC ZINC000675076549 538511058 /nfs/dbraw/zinc/51/10/58/538511058.db2.gz OSHMYDWRHCEQMR-SFYZADRCSA-N 0 0 215.249 0.233 10 0 BCAERN CC(C)(C)OC(=O)NCC[C@@H]([NH3+])CC(=O)[O-] ZINC000675078657 538516699 /nfs/dbraw/zinc/51/66/99/538516699.db2.gz IBMGRMWVPBUMHQ-SSDOTTSWSA-N 0 0 232.280 0.703 10 0 BCAERN COCC(=O)c1cnnn1CCCF ZINC000675079827 538518620 /nfs/dbraw/zinc/51/86/20/538518620.db2.gz IDIOKACLSVDXKG-UHFFFAOYSA-N 0 0 201.201 0.467 10 0 BCAERN COCn1cnc2ccc(N)cc2c1=O ZINC000083748888 538521342 /nfs/dbraw/zinc/52/13/42/538521342.db2.gz LURZRDRPPHCXRG-UHFFFAOYSA-N 0 0 205.217 0.583 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2cccn2)C1 ZINC000086626757 538558075 /nfs/dbraw/zinc/55/80/75/538558075.db2.gz METFWPDHRGEFFF-SCZZXKLOSA-N 0 0 209.249 0.651 10 0 BCAERN O=Cc1ccc(N2CC(=O)NC(=O)C2)s1 ZINC000085085811 538535916 /nfs/dbraw/zinc/53/59/16/538535916.db2.gz RFMCQAFTLUZNDN-UHFFFAOYSA-N 0 0 224.241 0.023 10 0 BCAERN NS(=O)(=O)Cc1cncn1C1CC1 ZINC000085191003 538537803 /nfs/dbraw/zinc/53/78/03/538537803.db2.gz MLXUFNQMFKIGJW-UHFFFAOYSA-N 0 0 201.251 0.007 10 0 BCAERN CC(C)n1cncc1CS(N)(=O)=O ZINC000085189213 538538007 /nfs/dbraw/zinc/53/80/07/538538007.db2.gz CPKHKWOTTXYSBI-UHFFFAOYSA-N 0 0 203.267 0.253 10 0 BCAERN Cn1cncc1Cn1cc(Cl)c(N)n1 ZINC000401748513 538539564 /nfs/dbraw/zinc/53/95/64/538539564.db2.gz WKPNYTDFBRCZIK-UHFFFAOYSA-N 0 0 211.656 0.731 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000085275174 538539697 /nfs/dbraw/zinc/53/96/97/538539697.db2.gz AZRQLRJVXWCXTH-YUMQZZPRSA-N 0 0 233.626 0.924 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]12CCCOCC2 ZINC000085657923 538545204 /nfs/dbraw/zinc/54/52/04/538545204.db2.gz SCXDKJZXELMSRH-ZJUUUORDSA-N 0 0 200.234 0.888 10 0 BCAERN NS(=O)(=O)[C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000086904930 538561721 /nfs/dbraw/zinc/56/17/21/538561721.db2.gz SHYWVIKVDUWSID-SFYZADRCSA-N 0 0 237.346 0.330 10 0 BCAERN Cc1cncc(CCn2ccc(N)n2)n1 ZINC000402582767 538548842 /nfs/dbraw/zinc/54/88/42/538548842.db2.gz FNVIIKASNMTGOP-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H](n2ccnc2)C1 ZINC000086604634 538557423 /nfs/dbraw/zinc/55/74/23/538557423.db2.gz FSWRQFBYYDAGGJ-WCBMZHEXSA-N 0 0 209.249 0.780 10 0 BCAERN N=C(N)NS(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000126078726 538528303 /nfs/dbraw/zinc/52/83/03/538528303.db2.gz PWGDDFHYYBELHE-UHFFFAOYSA-N 0 0 248.695 0.094 10 0 BCAERN Cc1nn(C)c(CS(N)(=O)=O)c1Cl ZINC000084276387 538529153 /nfs/dbraw/zinc/52/91/53/538529153.db2.gz YHVPNOSXQZKFLX-UHFFFAOYSA-N 0 0 223.685 0.170 10 0 BCAERN O=Cc1cccnc1N1CCC(O)CC1 ZINC000226433406 538608614 /nfs/dbraw/zinc/60/86/14/538608614.db2.gz IWPAGKSIQZZEJX-UHFFFAOYSA-N 0 0 206.245 0.855 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2cnn(C)c2)O1 ZINC000130281895 325034515 /nfs/dbraw/zinc/03/45/15/325034515.db2.gz LVROELBEXRMVSJ-KOLCDFICSA-N 0 0 237.303 0.946 10 0 BCAERN O[C@H]1C[NH2+][C@H](c2nnc(-c3ccccc3)[n-]2)C1 ZINC000131932450 538596122 /nfs/dbraw/zinc/59/61/22/538596122.db2.gz HKJNWGKPTBJTMK-ZJUUUORDSA-N 0 0 230.271 0.867 10 0 BCAERN O=C1NCC[C@H]1Cc1ccc(CO)cc1 ZINC000133832236 538607634 /nfs/dbraw/zinc/60/76/34/538607634.db2.gz IBYVSEAWEJEDSO-NSHDSACASA-N 0 0 205.257 0.858 10 0 BCAERN Cc1nc(Cn2cnc(N)n2)sc1C ZINC000087376563 538566716 /nfs/dbraw/zinc/56/67/16/538566716.db2.gz PEOCAVHVGLLTKC-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN Cn1cc(CS(N)(=O)=O)c(C(C)(C)C)n1 ZINC000128683186 538567254 /nfs/dbraw/zinc/56/72/54/538567254.db2.gz QAVOTVNTVWEBOO-UHFFFAOYSA-N 0 0 231.321 0.506 10 0 BCAERN CCOCCC(=O)C1=C(O)CCOC1 ZINC000135123408 538617614 /nfs/dbraw/zinc/61/76/14/538617614.db2.gz XJKXPFGPGVRPPP-QMMMGPOBSA-N 0 0 200.234 0.588 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1cc(C#N)ncn1 ZINC000384826531 356763457 /nfs/dbraw/zinc/76/34/57/356763457.db2.gz GCWSTCLCIMEOGQ-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)N[C@H](C)C(C)C ZINC000154914012 538686954 /nfs/dbraw/zinc/68/69/54/538686954.db2.gz BOUQKGSEPGMJDU-ZJUUUORDSA-N 0 0 241.335 0.951 10 0 BCAERN Cc1cnc(NC[C@@H](C)[S@@](C)=O)nc1 ZINC000160438271 356973176 /nfs/dbraw/zinc/97/31/76/356973176.db2.gz GACSCUWOAAAUEE-CLAHSXSESA-N 0 0 213.306 0.964 10 0 BCAERN NC(=O)c1cc(N)cnc1-n1cc(Cl)cn1 ZINC000042139515 181289999 /nfs/dbraw/zinc/28/99/99/181289999.db2.gz IKGJZWIRAMXFON-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN NC(=O)c1cc(N)cnc1OCC1CC1 ZINC000042139810 181289535 /nfs/dbraw/zinc/28/95/35/181289535.db2.gz KXOMHWVEPDKWHW-UHFFFAOYSA-N 0 0 207.233 0.552 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cnn1 ZINC000346333790 357022622 /nfs/dbraw/zinc/02/26/22/357022622.db2.gz IYOVGDAAPFMUQN-UWVGGRQHSA-N 0 0 239.250 0.330 10 0 BCAERN OCCNc1cc(Br)ncn1 ZINC000160514887 357028563 /nfs/dbraw/zinc/02/85/63/357028563.db2.gz FACJPDKYSAJVHQ-UHFFFAOYSA-N 0 0 218.054 0.643 10 0 BCAERN O=C([O-])c1nc(CC2CC[NH2+]CC2)no1 ZINC000258020294 538775144 /nfs/dbraw/zinc/77/51/44/538775144.db2.gz NJXRLPIZSYRMCV-UHFFFAOYSA-N 0 0 211.221 0.310 10 0 BCAERN CC(C)[C@H](C(=O)N(C)[C@H](C)C(=O)[O-])[C@H](C)[NH3+] ZINC000399760408 357041217 /nfs/dbraw/zinc/04/12/17/357041217.db2.gz YEMIVPMUFAWHPB-YIZRAAEISA-N 0 0 230.308 0.537 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000324600946 357048877 /nfs/dbraw/zinc/04/88/77/357048877.db2.gz IURYWIPOUABIAF-QCLAVDOMSA-N 0 0 227.304 0.402 10 0 BCAERN NC(=O)[C@H](N)c1ccc(Br)cn1 ZINC000129876846 357009550 /nfs/dbraw/zinc/00/95/50/357009550.db2.gz XFRGSZPKNDKZAT-ZCFIWIBFSA-N 0 0 230.065 0.329 10 0 BCAERN CC(C)(C)n1nc2c(c1N)CS(=O)(=O)CC2 ZINC000257947987 538770755 /nfs/dbraw/zinc/77/07/55/538770755.db2.gz CQYKAMAVSCVEAN-UHFFFAOYSA-N 0 0 243.332 0.691 10 0 BCAERN C=CS(=O)(=O)c1ncnc2c1cnn2C ZINC000035322443 357070265 /nfs/dbraw/zinc/07/02/65/357070265.db2.gz XYUKJMGSQYSAQJ-UHFFFAOYSA-N 0 0 224.245 0.281 10 0 BCAERN Cc1ccc(N)cc1S(=O)(=O)CCO ZINC000026481341 357151775 /nfs/dbraw/zinc/15/17/75/357151775.db2.gz XKCSHWDJKRKNGN-UHFFFAOYSA-N 0 0 215.274 0.343 10 0 BCAERN CNS(=O)(=O)Nc1cccc(C)c1O ZINC000160646813 357156409 /nfs/dbraw/zinc/15/64/09/357156409.db2.gz WXGHNMSEYYDMKS-UHFFFAOYSA-N 0 0 216.262 0.577 10 0 BCAERN C[C@H](O)C(=O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000300038779 357173947 /nfs/dbraw/zinc/17/39/47/357173947.db2.gz KSFORSMXDWGIFL-YIZRAAEISA-N 0 0 234.317 0.540 10 0 BCAERN CN(C)S(=O)(=O)c1cnc(Cl)nc1 ZINC000035357300 357194789 /nfs/dbraw/zinc/19/47/89/357194789.db2.gz QZQAWZPLGMZATC-UHFFFAOYSA-N 0 0 221.669 0.380 10 0 BCAERN CCNS(=O)(=O)c1cnc(Cl)nc1 ZINC000035357344 357195317 /nfs/dbraw/zinc/19/53/17/357195317.db2.gz BVNDZQWPSVNTQC-UHFFFAOYSA-N 0 0 221.669 0.428 10 0 BCAERN NNS(=O)(=O)c1cccc(Cl)c1F ZINC000035431095 357241262 /nfs/dbraw/zinc/24/12/62/357241262.db2.gz FWUUNYHKDYKZBQ-UHFFFAOYSA-N 0 0 224.644 0.631 10 0 BCAERN CC(=O)c1cccc(S(=O)(=O)NN)c1 ZINC000035431017 357241311 /nfs/dbraw/zinc/24/13/11/357241311.db2.gz HRQKOPBSLIIXJQ-UHFFFAOYSA-N 0 0 214.246 0.041 10 0 BCAERN NC(=O)c1cc(NC2CCC(O)CC2)ccn1 ZINC000035673282 181290659 /nfs/dbraw/zinc/29/06/59/181290659.db2.gz ZKWXEEYOVHINAR-UHFFFAOYSA-N 0 0 235.287 0.896 10 0 BCAERN C[C@H]1CCO[C@@H]1C(=O)Cc1ncnn1C ZINC000168853098 357258937 /nfs/dbraw/zinc/25/89/37/357258937.db2.gz FKRBXQNHOQOQHZ-XVKPBYJWSA-N 0 0 209.249 0.352 10 0 BCAERN Nc1cn(CCO)cc(Br)c1=O ZINC000157282328 538818153 /nfs/dbraw/zinc/81/81/53/538818153.db2.gz BITQCABFEPMOLS-UHFFFAOYSA-N 0 0 233.065 0.185 10 0 BCAERN CC(C)SCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393319860 357280730 /nfs/dbraw/zinc/28/07/30/357280730.db2.gz FLZFWOVWRLVZBO-IUCAKERBSA-N 0 0 244.360 0.911 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000259850242 538829579 /nfs/dbraw/zinc/82/95/79/538829579.db2.gz MDPOFMUBXKEMFT-SFYZADRCSA-N 0 0 244.291 0.574 10 0 BCAERN COC[C@H](C)C(=O)Nc1cc(OC)ncn1 ZINC000157827751 538842596 /nfs/dbraw/zinc/84/25/96/538842596.db2.gz OPMDOCABMHBVBO-ZETCQYMHSA-N 0 0 225.248 0.706 10 0 BCAERN CCOC(=O)[C@H]1COC2(CCOCC2)N1 ZINC000260277698 538842620 /nfs/dbraw/zinc/84/26/20/538842620.db2.gz VRGXBOQFLIUWTH-MRVPVSSYSA-N 0 0 215.249 0.045 10 0 BCAERN CCOC(=O)c1ccnc(CN(C)C)n1 ZINC000260152257 538835954 /nfs/dbraw/zinc/83/59/54/538835954.db2.gz RRKXRUUGRFFISS-UHFFFAOYSA-N 0 0 209.249 0.715 10 0 BCAERN CCc1nnsc1-c1nc(CO)no1 ZINC000168872047 357512729 /nfs/dbraw/zinc/51/27/29/357512729.db2.gz SDROVSSGMITOFX-UHFFFAOYSA-N 0 0 212.234 0.643 10 0 BCAERN Cc1cnc(CNC(=O)[C@H]2C[C@H](F)C[NH2+]2)s1 ZINC000188781098 357574040 /nfs/dbraw/zinc/57/40/40/357574040.db2.gz SYVRQLWSVHFBQT-JGVFFNPUSA-N 0 0 243.307 0.768 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc(C)on1 ZINC000260917676 538853601 /nfs/dbraw/zinc/85/36/01/538853601.db2.gz FQHNLMBXWOXUQY-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccncn1 ZINC000260915539 538853846 /nfs/dbraw/zinc/85/38/46/538853846.db2.gz FMOGJHGVLMCIFX-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ncc[nH]1 ZINC000260909227 538854213 /nfs/dbraw/zinc/85/42/13/538854213.db2.gz DVTTXJQWLFVRFA-UHFFFAOYSA-N 0 0 207.193 0.372 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cnc(C)cn1 ZINC000260954082 538855075 /nfs/dbraw/zinc/85/50/75/538855075.db2.gz LCHZYULKVOSYOW-UHFFFAOYSA-N 0 0 219.204 0.357 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)[C@H]2CSCN2)o1 ZINC000231743470 357623881 /nfs/dbraw/zinc/62/38/81/357623881.db2.gz VDDOKBPVFKAJBJ-HTQZYQBOSA-N 0 0 241.316 0.823 10 0 BCAERN CCONC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188925561 357590646 /nfs/dbraw/zinc/59/06/46/357590646.db2.gz HRRGEIJJQOVUBF-UHFFFAOYSA-N 0 0 241.291 0.248 10 0 BCAERN CSC[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188855650 357592649 /nfs/dbraw/zinc/59/26/49/357592649.db2.gz LCFKMHRYMODRHL-RKDXNWHRSA-N 0 0 244.360 0.723 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1ccco1 ZINC000188894888 357594345 /nfs/dbraw/zinc/59/43/45/357594345.db2.gz NVHCARAKNUHAJL-QMMMGPOBSA-N 0 0 222.244 0.630 10 0 BCAERN Cc1cc(-c2nc(N)[nH]c(=S)n2)no1 ZINC000137344884 538872201 /nfs/dbraw/zinc/87/22/01/538872201.db2.gz TVBFNGTXSRUQHP-UHFFFAOYSA-N 0 0 209.234 0.706 10 0 BCAERN NC(=O)c1cc2c(nc1-n1cncn1)CCC2 ZINC000104293131 181291966 /nfs/dbraw/zinc/29/19/66/181291966.db2.gz HRDJMWZLYZHFRS-UHFFFAOYSA-N 0 0 229.243 0.250 10 0 BCAERN COC[C@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188935049 357604558 /nfs/dbraw/zinc/60/45/58/357604558.db2.gz JXHGCECMBKUOGH-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccccc1O ZINC000188944885 357605618 /nfs/dbraw/zinc/60/56/18/357605618.db2.gz ZHZMJAOEENOROQ-SECBINFHSA-N 0 0 248.282 0.743 10 0 BCAERN CSCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188942035 357605847 /nfs/dbraw/zinc/60/58/47/357605847.db2.gz ARTBONJVKSVBSH-MRVPVSSYSA-N 0 0 230.333 0.477 10 0 BCAERN O=Cc1cc(N2CCNC(=O)C2)cs1 ZINC000160522448 538885286 /nfs/dbraw/zinc/88/52/86/538885286.db2.gz LUDOIYVESOSNES-UHFFFAOYSA-N 0 0 210.258 0.497 10 0 BCAERN COc1nsc(OC)c1CNCCO ZINC000685946867 538888394 /nfs/dbraw/zinc/88/83/94/538888394.db2.gz DPWRMIPFBMDJGX-UHFFFAOYSA-N 0 0 218.278 0.242 10 0 BCAERN CC(C)C(=O)NC[C@@H](CO)C(F)(F)F ZINC000685947273 538888843 /nfs/dbraw/zinc/88/88/43/538888843.db2.gz LFBQUAWYKUVDJY-LURJTMIESA-N 0 0 213.199 0.929 10 0 BCAERN C=CC(=O)N1CCCS(=O)(=O)C[C@@H]1C1CC1 ZINC000685947879 538889437 /nfs/dbraw/zinc/88/94/37/538889437.db2.gz SOTSCNQGHBJWBS-SNVBAGLBSA-N 0 0 243.328 0.598 10 0 BCAERN CC1(C(=O)[O-])CCC(N2CC[NH2+]CC2)CC1 ZINC000685948092 538889977 /nfs/dbraw/zinc/88/99/77/538889977.db2.gz XHGSESFDXAXXPW-UHFFFAOYSA-N 0 0 226.320 0.925 10 0 BCAERN COC(=O)[C@H](C)NCc1cn(C)nc1OC ZINC000685948463 538890797 /nfs/dbraw/zinc/89/07/97/538890797.db2.gz ONQPWPGFJBGNSE-ZETCQYMHSA-N 0 0 227.264 0.080 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N1CCC[C@@H]1CO ZINC000189796308 357662255 /nfs/dbraw/zinc/66/22/55/357662255.db2.gz RJLFKCOBWQKGJS-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN CC(C)COC(=O)CN1CCCNC(=O)[C@H]1C ZINC000189335390 357632379 /nfs/dbraw/zinc/63/23/79/357632379.db2.gz FSSDGILDTXBGDJ-SNVBAGLBSA-N 0 0 242.319 0.396 10 0 BCAERN CCN(CC(N)=O)C(=O)[C@H]1CCCO[C@H]1C ZINC000190898022 357730141 /nfs/dbraw/zinc/73/01/41/357730141.db2.gz LBCRHFVWMWKDJS-IUCAKERBSA-N 0 0 228.292 0.135 10 0 BCAERN CSC1(C(=O)NC[C@@H]2CN(C)CCO2)CC1 ZINC000191029761 357744229 /nfs/dbraw/zinc/74/42/29/357744229.db2.gz LFISQBJMRXMBHO-SECBINFHSA-N 0 0 244.360 0.329 10 0 BCAERN CC[C@H](C)NC(=O)N1CCCNC(=O)[C@H]1C ZINC000191143371 357753868 /nfs/dbraw/zinc/75/38/68/357753868.db2.gz UAARHXAZJCVUOJ-DTWKUNHWSA-N 0 0 227.308 0.705 10 0 BCAERN CC[C@@](C)(OC)C(=O)N1CCO[C@@H](CO)C1 ZINC000233977555 357764193 /nfs/dbraw/zinc/76/41/93/357764193.db2.gz ANNAXAGXJIQFEX-MWLCHTKSSA-N 0 0 231.292 0.021 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C(=O)N(C)C ZINC000191804744 357798375 /nfs/dbraw/zinc/79/83/75/357798375.db2.gz OERAZAFMLFKZMV-CIUDSAMLSA-N 0 0 228.292 0.147 10 0 BCAERN CC1(C)C(NC(=O)[C@H]2COCCN2)C1(C)C ZINC000086240677 357874643 /nfs/dbraw/zinc/87/46/43/357874643.db2.gz KGSPRGYQGWJOTE-MRVPVSSYSA-N 0 0 226.320 0.526 10 0 BCAERN CC(=O)c1oc(N)c2c1CS(=O)(=O)C2 ZINC000098096419 166491644 /nfs/dbraw/zinc/49/16/44/166491644.db2.gz KEZVNSSVXYIGRG-UHFFFAOYSA-N 0 0 215.230 0.493 10 0 BCAERN NC(=O)c1ccc(Br)c(N)n1 ZINC000095929680 181293588 /nfs/dbraw/zinc/29/35/88/181293588.db2.gz UBMOAKVXXYHFFR-UHFFFAOYSA-N 0 0 216.038 0.525 10 0 BCAERN O=S(=O)(N1CCC[C@H](O)C1)C(F)(F)F ZINC000035612404 358006896 /nfs/dbraw/zinc/00/68/96/358006896.db2.gz FNEVYERTZWWHFS-YFKPBYRVSA-N 0 0 233.211 0.293 10 0 BCAERN Cc1nn(C[C@@H](O)CO)c(C)c1Cl ZINC000169035739 358013987 /nfs/dbraw/zinc/01/39/87/358013987.db2.gz NNSZJMCYJAVTNJ-SSDOTTSWSA-N 0 0 204.657 0.507 10 0 BCAERN NC(=O)c1ccc(-n2cc(N)cn2)cc1 ZINC000040516424 181294027 /nfs/dbraw/zinc/29/40/27/181294027.db2.gz WPBGQWKVDPWYFL-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN CCC(C)(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000171208277 134255853 /nfs/dbraw/zinc/25/58/53/134255853.db2.gz ICWMQBVEIVYIDZ-SNVBAGLBSA-N 0 0 228.336 0.869 10 0 BCAERN CCO[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@H]12 ZINC000039100483 358214713 /nfs/dbraw/zinc/21/47/13/358214713.db2.gz KITJEQXHHXMTOT-FNCVBFRFSA-N 0 0 218.249 0.260 10 0 BCAERN COC(=O)c1cncc2ncc(C(N)=O)cc21 ZINC000584615994 358280898 /nfs/dbraw/zinc/28/08/98/358280898.db2.gz MLCUFEZKNPECIM-UHFFFAOYSA-N 0 0 231.211 0.515 10 0 BCAERN CCOC(=O)[C@H](Cc1ccccc1)C(=O)CO ZINC000584596745 358254506 /nfs/dbraw/zinc/25/45/06/358254506.db2.gz LAEWVCPWUXRQLG-LLVKDONJSA-N 0 0 236.267 0.970 10 0 BCAERN O=C([O-])[C@H](c1ccco1)N1CC[NH2+]CC1 ZINC000041219299 358255421 /nfs/dbraw/zinc/25/54/21/358255421.db2.gz WZHQWKSUSREFRP-VIFPVBQESA-N 0 0 210.233 0.311 10 0 BCAERN CNS(=O)(=O)C[C@H]1CC[C@H](O)CC1 ZINC000584601224 358258396 /nfs/dbraw/zinc/25/83/96/358258396.db2.gz BOMVFOILSJSQKX-ZKCHVHJHSA-N 0 0 207.295 0.087 10 0 BCAERN CCOC(=O)[C@H](NC=O)N(C)c1ccccc1 ZINC000584603021 358261229 /nfs/dbraw/zinc/26/12/29/358261229.db2.gz GDVZGUWLYOFGKV-LLVKDONJSA-N 0 0 236.271 0.758 10 0 BCAERN Cc1nncn1NC(=O)c1ccncc1 ZINC000584608455 358268972 /nfs/dbraw/zinc/26/89/72/358268972.db2.gz TWQNZLBAYRAWQR-UHFFFAOYSA-N 0 0 203.205 0.365 10 0 BCAERN COc1ccccc1[C@H]1C(=O)OC[C@@H]1CO ZINC000584609422 358270477 /nfs/dbraw/zinc/27/04/77/358270477.db2.gz MDBBKXYBTJDTOH-KWQFWETISA-N 0 0 222.240 0.944 10 0 BCAERN COc1cn([C@H]2CCCCO2)nc1C(=N)N ZINC000584619229 358285477 /nfs/dbraw/zinc/28/54/77/358285477.db2.gz HRRZNJVYEDAFCU-MRVPVSSYSA-N 0 0 224.264 0.875 10 0 BCAERN CO[C@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000172574649 134268242 /nfs/dbraw/zinc/26/82/42/134268242.db2.gz AQKAQSCAHZHATL-HRDYMLBCSA-N 0 0 201.266 0.657 10 0 BCAERN C=CC(=O)N1CC(Nc2cnc3[nH]ccc3n2)C1 ZINC000584627639 358297410 /nfs/dbraw/zinc/29/74/10/358297410.db2.gz INBZGAAZEFFUQC-UHFFFAOYSA-N 0 0 243.270 0.767 10 0 BCAERN C=CC(=O)N1CC[C@H](c2cnc(C(N)=O)nc2)C1 ZINC000584629332 358298332 /nfs/dbraw/zinc/29/83/32/358298332.db2.gz PAGZZVLPVNVKDG-QMMMGPOBSA-N 0 0 246.270 0.077 10 0 BCAERN C=CC(=O)N1CC[C@@H](c2cnc(C(N)=O)nc2)C1 ZINC000584629321 358298555 /nfs/dbraw/zinc/29/85/55/358298555.db2.gz PAGZZVLPVNVKDG-MRVPVSSYSA-N 0 0 246.270 0.077 10 0 BCAERN O=C1N[C@H](CO)C[C@@H]1COCc1ccccc1 ZINC000584630222 358299743 /nfs/dbraw/zinc/29/97/43/358299743.db2.gz SPKZBCVKORSQTB-NEPJUHHUSA-N 0 0 235.283 0.700 10 0 BCAERN [NH3+]C[C@H](NCc1ccccc1)[P@@](=O)([O-])O ZINC000584652252 358307549 /nfs/dbraw/zinc/30/75/49/358307549.db2.gz BOHBRZMQJLMRLD-SECBINFHSA-N 0 0 230.204 0.239 10 0 BCAERN CCCNC(=O)c1cn2nc[nH]c(=O)c2c1C ZINC000584654632 358308407 /nfs/dbraw/zinc/30/84/07/358308407.db2.gz JKYDRAFCKJHZPW-UHFFFAOYSA-N 0 0 234.259 0.471 10 0 BCAERN C[C@H]1Cc2ccccc2[C@]12NC(=O)NC2=O ZINC000584643257 358328644 /nfs/dbraw/zinc/32/86/44/358328644.db2.gz UWJZWXROLYXUGV-JVXZTZIISA-N 0 0 216.240 0.914 10 0 BCAERN C[C@@H]1Cc2ccccc2[C@@]12NC(=O)NC2=O ZINC000584643258 358328723 /nfs/dbraw/zinc/32/87/23/358328723.db2.gz UWJZWXROLYXUGV-KRTXAFLBSA-N 0 0 216.240 0.914 10 0 BCAERN CC(=O)CO[C@@H]1NC(C)=C(Cl)C=C1C(N)=O ZINC000584632433 358315308 /nfs/dbraw/zinc/31/53/08/358315308.db2.gz GVXMQRJEJTYAPB-JTQLQIEISA-N 0 0 244.678 0.403 10 0 BCAERN CC(C)(C)n1nnnc1[C@H]1CCC(=O)N1 ZINC000584637148 358322343 /nfs/dbraw/zinc/32/23/43/358322343.db2.gz ZIXGDUWEPSCGQK-ZCFIWIBFSA-N 0 0 209.253 0.379 10 0 BCAERN N=c1ncnc2[n-]c(-c3cccs3)nn21 ZINC000584640282 358326208 /nfs/dbraw/zinc/32/62/08/358326208.db2.gz WFMPFXWVXXAHNK-UHFFFAOYSA-N 0 0 218.245 0.660 10 0 BCAERN C[C@@]1(O)CC[C@]2(CC[C@](C)(O)CC2=O)C(=O)C1 ZINC000584642777 358327724 /nfs/dbraw/zinc/32/77/24/358327724.db2.gz ZJBVGQUCESDDRD-XQQFMLRXSA-N 0 0 240.299 0.981 10 0 BCAERN NC(=O)c1ccc(CNCc2nc[nH]n2)cc1 ZINC000037919885 181296764 /nfs/dbraw/zinc/29/67/64/181296764.db2.gz CCAWVQGAMURJOK-UHFFFAOYSA-N 0 0 231.259 0.193 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)CC(=O)[O-] ZINC000227902979 358365987 /nfs/dbraw/zinc/36/59/87/358365987.db2.gz AIHVSRSOCVEOAP-SECBINFHSA-N 0 0 219.281 0.180 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)c1cnn(C)c1N ZINC000230698838 491130613 /nfs/dbraw/zinc/13/06/13/491130613.db2.gz YDNJWSOVWKBKJW-VXNVDRBHSA-N 0 0 222.292 0.921 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000229339561 358402399 /nfs/dbraw/zinc/40/23/99/358402399.db2.gz WUNDFNBAXHIHOH-VHSXEESVSA-N 0 0 240.303 0.404 10 0 BCAERN NC(=O)c1ccc(I)[nH]1 ZINC000095929700 181297851 /nfs/dbraw/zinc/29/78/51/181297851.db2.gz PJHSSLIDWYPXHD-UHFFFAOYSA-N 0 0 236.012 0.718 10 0 BCAERN Cn1nnc(CC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000300228664 358570358 /nfs/dbraw/zinc/57/03/58/358570358.db2.gz RTMAYZPHWFFYJB-RNLVFQAGSA-N 0 0 206.249 0.368 10 0 BCAERN CC(C)[C@H](Nc1nncs1)C(N)=O ZINC000231052046 358578796 /nfs/dbraw/zinc/57/87/96/358578796.db2.gz KMTZCYDIVMBHDW-YFKPBYRVSA-N 0 0 200.267 0.460 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1CCOC1 ZINC000130838704 358649158 /nfs/dbraw/zinc/64/91/58/358649158.db2.gz PLFXUFQQBWLCNG-OPRDCNLKSA-N 0 0 213.277 0.659 10 0 BCAERN Cc1noc(NC(=O)[C@@H]2CC[C@@H](C)O2)n1 ZINC000133929693 358773096 /nfs/dbraw/zinc/77/30/96/358773096.db2.gz FBOFHBRAMAIZRM-VDTYLAMSSA-N 0 0 211.221 0.884 10 0 BCAERN CCCn1ncnc1CN[C@H]1CCO[C@H]1C ZINC000134545992 358795365 /nfs/dbraw/zinc/79/53/65/358795365.db2.gz QXIXEZOKDRAHNC-UWVGGRQHSA-N 0 0 224.308 0.955 10 0 BCAERN COCCCOC1CN(C(=O)[C@@H](C)COC)C1 ZINC000176498713 134291904 /nfs/dbraw/zinc/29/19/04/134291904.db2.gz ONRFLIZJPFHNPW-JTQLQIEISA-N 0 0 245.319 0.533 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCC(C(N)=O)CC1 ZINC000053493143 358829923 /nfs/dbraw/zinc/82/99/23/358829923.db2.gz GLTIFLMACHIVAC-SECBINFHSA-N 0 0 241.335 0.938 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000223645746 491137918 /nfs/dbraw/zinc/13/79/18/491137918.db2.gz DGTCFRWDICEOCS-IUCAKERBSA-N 0 0 215.293 0.831 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000055174735 358883710 /nfs/dbraw/zinc/88/37/10/358883710.db2.gz SSYJKZCGPUNXIX-VHSXEESVSA-N 0 0 241.335 0.938 10 0 BCAERN CC(C)(C)CCNC(=O)CSC[C@@H](O)CO ZINC000177427196 134298159 /nfs/dbraw/zinc/29/81/59/134298159.db2.gz TVSFYUJGZPALBZ-VIFPVBQESA-N 0 0 249.376 0.625 10 0 BCAERN O[C@H]1CON(Cc2cc(Cl)ccn2)C1 ZINC000306170202 358978781 /nfs/dbraw/zinc/97/87/81/358978781.db2.gz JWFPVPHMGQMVQG-SECBINFHSA-N 0 0 214.652 0.843 10 0 BCAERN NC(=O)[C@@H]1CCN(c2ccnc(F)c2)C1 ZINC000300352380 358971508 /nfs/dbraw/zinc/97/15/08/358971508.db2.gz LCJYABDZXREUJZ-SSDOTTSWSA-N 0 0 209.224 0.532 10 0 BCAERN O=C(NCCF)c1[nH]ncc1Br ZINC000306162954 358972401 /nfs/dbraw/zinc/97/24/01/358972401.db2.gz TWROLTIYSFYSRO-UHFFFAOYSA-N 0 0 236.044 0.872 10 0 BCAERN COC(=O)Cc1nc(C(C)(C)OC)no1 ZINC000086436329 358977080 /nfs/dbraw/zinc/97/70/80/358977080.db2.gz HGROIJNAKULMNU-UHFFFAOYSA-N 0 0 214.221 0.667 10 0 BCAERN C[C@@H]1N[C@@H](C)C(=O)N1[C@H]1CCSC1 ZINC000299971358 358958352 /nfs/dbraw/zinc/95/83/52/358958352.db2.gz WZWOFYNQVBZNHI-RNJXMRFFSA-N 0 0 200.307 0.658 10 0 BCAERN O[C@H]1CON(CC2CCC(O)CC2)C1 ZINC000306198759 359027621 /nfs/dbraw/zinc/02/76/21/359027621.db2.gz YSYQDALMGGNMLU-UDNWOFFPSA-N 0 0 201.266 0.146 10 0 BCAERN C[C@@]1([C@@H]2NC(=O)NC2=O)CCCS1 ZINC000306176179 358985724 /nfs/dbraw/zinc/98/57/24/358985724.db2.gz NQFOFXFBZMWGTR-XRGYYRRGSA-N 0 0 200.263 0.480 10 0 BCAERN NC(=O)NOCc1ccnc(Cl)c1 ZINC000306181198 358996952 /nfs/dbraw/zinc/99/69/52/358996952.db2.gz TVAJNTRRJLDORO-UHFFFAOYSA-N 0 0 201.613 0.835 10 0 BCAERN O[C@@H]1CCCC[C@H]1Sc1nn[nH]n1 ZINC000306186066 359001473 /nfs/dbraw/zinc/00/14/73/359001473.db2.gz JCEBGSRTDOGOOI-PHDIDXHHSA-N 0 0 200.267 0.595 10 0 BCAERN CC1(C)CC[C@H]1NC(=O)[C@H]1CSCN1 ZINC000306189564 359006460 /nfs/dbraw/zinc/00/64/60/359006460.db2.gz DGIJKXMZGWXGAH-HTQZYQBOSA-N 0 0 214.334 0.954 10 0 BCAERN COC(=O)C(C)(C)[C@H]1CC[C@H](O)CO1 ZINC000215621330 359016131 /nfs/dbraw/zinc/01/61/31/359016131.db2.gz WBXXFAOFOPOSPH-JGVFFNPUSA-N 0 0 202.250 0.726 10 0 BCAERN Nc1ccc([S@@](=O)CCO)cc1F ZINC000130296510 359080657 /nfs/dbraw/zinc/08/06/57/359080657.db2.gz QBRBLHLXGOJXKV-CYBMUJFWSA-N 0 0 203.238 0.508 10 0 BCAERN COCCN1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000247134455 359196404 /nfs/dbraw/zinc/19/64/04/359196404.db2.gz KODTZYPGPOHWGB-QWRGUYRKSA-N 0 0 216.325 0.020 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1CC(=O)N(C)C1 ZINC000247061021 359191604 /nfs/dbraw/zinc/19/16/04/359191604.db2.gz RMMFBOWFULJGPI-AEJSXWLSSA-N 0 0 240.303 0.101 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2ccccn2)C1 ZINC000074884829 359133388 /nfs/dbraw/zinc/13/33/88/359133388.db2.gz SQSMYBJTGIBOPD-SNVBAGLBSA-N 0 0 235.287 0.142 10 0 BCAERN CC(=O)[C@@H](C)N1CCC[S@@](=O)CC1 ZINC000306204876 359293690 /nfs/dbraw/zinc/29/36/90/359293690.db2.gz XEPZAOZNIGATGN-AMIZOPFISA-N 0 0 203.307 0.418 10 0 BCAERN C[C@H](CO)NC(=O)c1cc(Cl)ns1 ZINC000306216497 359329661 /nfs/dbraw/zinc/32/96/61/359329661.db2.gz JCLRIZQQHQAXBB-SCSAIBSYSA-N 0 0 220.681 0.907 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](O)C[N@H+]1Cc1cccs1 ZINC000228180521 359332338 /nfs/dbraw/zinc/33/23/38/359332338.db2.gz ITUKCFHMMOHFIW-CBAPKCEASA-N 0 0 227.285 0.768 10 0 BCAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])COCC1(C)C ZINC000306221876 359343542 /nfs/dbraw/zinc/34/35/42/359343542.db2.gz JTPSFZLZYDSLIQ-OIBJUYFYSA-N 0 0 201.266 0.851 10 0 BCAERN COC(C)(C)C[C@@]1(C)NC(=O)[C@@H](C)N1 ZINC000306221343 359347985 /nfs/dbraw/zinc/34/79/85/359347985.db2.gz JKXMCXGDBCHRDJ-GMSGAONNSA-N 0 0 200.282 0.626 10 0 BCAERN c1nnc(NC2COCCOC2)s1 ZINC000306231588 359380598 /nfs/dbraw/zinc/38/05/98/359380598.db2.gz BFOLAKSAUBOVRE-UHFFFAOYSA-N 0 0 201.251 0.365 10 0 BCAERN CO[C@@]1(C)CCN(C(=O)C(C)(C)O)C1 ZINC000306243410 359426924 /nfs/dbraw/zinc/42/69/24/359426924.db2.gz OJHRRJIXMPFANO-JTQLQIEISA-N 0 0 201.266 0.395 10 0 BCAERN O=C1CSC(=O)N1C[C@@H]1CCOC1 ZINC000306282986 359516321 /nfs/dbraw/zinc/51/63/21/359516321.db2.gz INZXHMUXNBDGQZ-LURJTMIESA-N 0 0 201.247 0.718 10 0 BCAERN Cn1cc(-c2nc(Cl)ns2)nn1 ZINC000306263428 359488316 /nfs/dbraw/zinc/48/83/16/359488316.db2.gz NCPXHSVQSITAJT-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN O=C1CSC(CN2CCOCC2)=N1 ZINC000306294760 359532920 /nfs/dbraw/zinc/53/29/20/359532920.db2.gz FJWBQOKGDQWYMU-UHFFFAOYSA-N 0 0 200.263 0.681 10 0 BCAERN C[C@]1(C(=O)N2C[C@@H](O)CO2)CCCS1 ZINC000306303578 359583198 /nfs/dbraw/zinc/58/31/98/359583198.db2.gz AYSRJMQFGMBTQC-VXNVDRBHSA-N 0 0 217.290 0.407 10 0 BCAERN CC1(C)C[C@H](NC(=S)NN)CCO1 ZINC000215500940 359602062 /nfs/dbraw/zinc/60/20/62/359602062.db2.gz DUKXDZMBQYXXHU-ZCFIWIBFSA-N 0 0 203.311 0.282 10 0 BCAERN CNC(=O)C(C)(C)NC1=NCCS1 ZINC000306337676 359638210 /nfs/dbraw/zinc/63/82/10/359638210.db2.gz WVKASKFZQZEIOM-UHFFFAOYSA-N 0 0 201.295 0.203 10 0 BCAERN CN(c1cccc(F)n1)S(C)(=O)=O ZINC000306345212 359664519 /nfs/dbraw/zinc/66/45/19/359664519.db2.gz DKIWIZOHBGPYNI-UHFFFAOYSA-N 0 0 204.226 0.617 10 0 BCAERN N=NC(N)NC1C[C@H]2CC[C@@H](C1)S2 ZINC000403632486 359660661 /nfs/dbraw/zinc/66/06/61/359660661.db2.gz WMIFVNPSJYPYOH-DGUCWDHESA-N 0 0 200.311 0.401 10 0 BCAERN Cc1cnc(S[C@H]2COC[C@H]2O)nc1 ZINC000306353792 359679403 /nfs/dbraw/zinc/67/94/03/359679403.db2.gz QGBANLDOPBMIGH-SFYZADRCSA-N 0 0 212.274 0.637 10 0 BCAERN O[C@H]1CON(c2ccc(Br)cn2)C1 ZINC000306372167 359705226 /nfs/dbraw/zinc/70/52/26/359705226.db2.gz DALURIINMLWMPQ-SSDOTTSWSA-N 0 0 245.076 0.957 10 0 BCAERN CC(=O)c1ccc(S(N)(=O)=O)c(C)c1 ZINC000306368038 359698577 /nfs/dbraw/zinc/69/85/77/359698577.db2.gz ASPIVMHVVQQSCE-UHFFFAOYSA-N 0 0 213.258 0.845 10 0 BCAERN Cc1nnc(-c2c(Br)nnn2C)[nH]1 ZINC000306412265 359821643 /nfs/dbraw/zinc/82/16/43/359821643.db2.gz ZIDJNQWUFXNIJY-UHFFFAOYSA-N 0 0 243.068 0.671 10 0 BCAERN O=C([C@@H]1CSC(=O)C1)N1CCCO1 ZINC000306412779 359822360 /nfs/dbraw/zinc/82/23/60/359822360.db2.gz MJKLHZYQWOCORK-LURJTMIESA-N 0 0 201.247 0.430 10 0 BCAERN O=C([C@H]1CSC(=O)C1)N1CCCO1 ZINC000306412780 359822435 /nfs/dbraw/zinc/82/24/35/359822435.db2.gz MJKLHZYQWOCORK-ZCFIWIBFSA-N 0 0 201.247 0.430 10 0 BCAERN COCCCCNC(=O)[C@]1(OC)CCOC1 ZINC000352299010 366555149 /nfs/dbraw/zinc/55/51/49/366555149.db2.gz GUZPHRSOROSSOC-NSHDSACASA-N 0 0 231.292 0.335 10 0 BCAERN CN(CC1(O)CCCC1)C1=NC(=O)CS1 ZINC000306419796 359836092 /nfs/dbraw/zinc/83/60/92/359836092.db2.gz XYVGPBPLQXIKHC-UHFFFAOYSA-N 0 0 228.317 0.853 10 0 BCAERN NC(=O)[C@H](N)c1csc(Br)c1 ZINC000306418515 359828895 /nfs/dbraw/zinc/82/88/95/359828895.db2.gz UBMJPGGUMYMSJD-RXMQYKEDSA-N 0 0 235.106 0.996 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(N)cn1 ZINC000578533585 366593030 /nfs/dbraw/zinc/59/30/30/366593030.db2.gz WBNZCKFMIPWTAT-DTORHVGOSA-N 0 0 235.287 0.913 10 0 BCAERN C[NH2+][C@@H]1CCN([C@@H]2CCSC2)C1=O ZINC000231355330 359905654 /nfs/dbraw/zinc/90/56/54/359905654.db2.gz DKLZORNSSJLCHS-HTQZYQBOSA-N 0 0 200.307 0.312 10 0 BCAERN CCc1cc(N(C)C[C@@H](O)COC)nc(C)n1 ZINC000088760731 359977539 /nfs/dbraw/zinc/97/75/39/359977539.db2.gz LUZIGIAPTSPVLY-LLVKDONJSA-N 0 0 239.319 0.791 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000040726292 360032445 /nfs/dbraw/zinc/03/24/45/360032445.db2.gz DYRHUZXPHXMOSQ-SSDOTTSWSA-N 0 0 215.278 0.440 10 0 BCAERN NC(=O)[C@@H]1CSCN1C1CCCC1 ZINC000306452867 360034579 /nfs/dbraw/zinc/03/45/79/360034579.db2.gz XPCRLBOPUUFCBR-QMMMGPOBSA-N 0 0 200.307 0.789 10 0 BCAERN COC1CN(c2ncc(CO)s2)C1 ZINC000306456191 360047313 /nfs/dbraw/zinc/04/73/13/360047313.db2.gz SADSECWAWVHMHS-UHFFFAOYSA-N 0 0 200.263 0.470 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@H]1CCCO1 ZINC000536956781 360007546 /nfs/dbraw/zinc/00/75/46/360007546.db2.gz AHZLPPCHKHBWSJ-HTQZYQBOSA-N 0 0 201.266 0.834 10 0 BCAERN O=C(c1cnc(Cl)nc1)N1CCOCC1 ZINC000306470753 360092698 /nfs/dbraw/zinc/09/26/98/360092698.db2.gz RBPRNQGCHFROPY-UHFFFAOYSA-N 0 0 227.651 0.602 10 0 BCAERN O=C1OC[C@H](n2nc(Cl)sc2=O)O1 ZINC000306471170 360094825 /nfs/dbraw/zinc/09/48/25/360094825.db2.gz RMPHKRJFKHATQE-UWTATZPHSA-N 0 0 222.609 0.624 10 0 BCAERN O=C(N[C@@H]1C[C@@H]1CO)[C@H]1CCCS1 ZINC000306471547 360096956 /nfs/dbraw/zinc/09/69/56/360096956.db2.gz SBAYNSJLOUROJH-BWZBUEFSSA-N 0 0 201.291 0.379 10 0 BCAERN COc1ncc(C(=O)c2cnns2)cn1 ZINC000306474066 360097398 /nfs/dbraw/zinc/09/73/98/360097398.db2.gz VMIZMOCDMUIUKS-UHFFFAOYSA-N 0 0 222.229 0.568 10 0 BCAERN Cc1nnsc1C[C@@H]1CCCNC1=O ZINC000306459931 360056988 /nfs/dbraw/zinc/05/69/88/360056988.db2.gz FCWQWFPAWYTQRC-ZETCQYMHSA-N 0 0 211.290 0.915 10 0 BCAERN CC(=O)C[C@@H](C)N1CCC[S@](=O)CC1 ZINC000306464179 360075860 /nfs/dbraw/zinc/07/58/60/360075860.db2.gz CELZSSDWOFYLJK-OTYXRUKQSA-N 0 0 217.334 0.808 10 0 BCAERN Cn1ncnc1C(=O)[C@@H]1CSCCN1C ZINC000306469632 360087823 /nfs/dbraw/zinc/08/78/23/360087823.db2.gz PPWVTTSESYUCFL-ZETCQYMHSA-N 0 0 226.305 0.045 10 0 BCAERN C/C(=C\C(=O)N1CCOC[C@H]1C(N)=O)C1CC1 ZINC000091783872 360129309 /nfs/dbraw/zinc/12/93/09/360129309.db2.gz QVVYEWOWCTWFFY-PCGIRMHASA-N 0 0 238.287 0.055 10 0 BCAERN CCCCCCN1CCOC[C@H]1C(N)=O ZINC000092230396 360158091 /nfs/dbraw/zinc/15/80/91/360158091.db2.gz IXJLSDLUJQRJRY-JTQLQIEISA-N 0 0 214.309 0.753 10 0 BCAERN NC(=O)[C@H]1COCCN1CCC1CCCC1 ZINC000092421428 360171617 /nfs/dbraw/zinc/17/16/17/360171617.db2.gz UPHVZSXSZYMHEI-LLVKDONJSA-N 0 0 226.320 0.753 10 0 BCAERN NC(=S)c1ccc(=O)n(CC2CC2)c1 ZINC000306499257 360259674 /nfs/dbraw/zinc/25/96/74/360259674.db2.gz IQSKIGPOGMBTEH-UHFFFAOYSA-N 0 0 208.286 0.893 10 0 BCAERN CN(CC(N)=O)c1cc(Cl)nc(Cl)n1 ZINC000306500067 360262704 /nfs/dbraw/zinc/26/27/04/360262704.db2.gz AEGGBABEIZQUDN-UHFFFAOYSA-N 0 0 235.074 0.705 10 0 BCAERN COc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)cc1 ZINC000093883482 360286297 /nfs/dbraw/zinc/28/62/97/360286297.db2.gz GAVYXSJGCYXGEU-VXGBXAGGSA-N 0 0 248.282 0.524 10 0 BCAERN CNS(=O)(=O)N1CCCC[C@@H](F)C1 ZINC000306511280 360337123 /nfs/dbraw/zinc/33/71/23/360337123.db2.gz MQIUAWMAQIMMDE-SSDOTTSWSA-N 0 0 210.274 0.275 10 0 BCAERN CN1CC[C@H]([N@H+](C)[C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000306517488 360344271 /nfs/dbraw/zinc/34/42/71/360344271.db2.gz FXWHYLYCMLFOEG-IVZWLZJFSA-N 0 0 212.293 0.486 10 0 BCAERN O=C(N=S1(=O)CCCC1)[C@@H]1CCN1 ZINC000306519100 360346501 /nfs/dbraw/zinc/34/65/01/360346501.db2.gz IBUVAXXZYIREMZ-ZETCQYMHSA-N 0 0 202.279 0.137 10 0 BCAERN C[C@@H]1CCCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000096578363 360349974 /nfs/dbraw/zinc/34/99/74/360349974.db2.gz FYQSSLXLSCPITM-NXEZZACHSA-N 0 0 224.304 0.914 10 0 BCAERN O=C1CCOCCN1Cc1nnsc1Cl ZINC000306522881 360365187 /nfs/dbraw/zinc/36/51/87/360365187.db2.gz QRSZBLYFDQCAAY-UHFFFAOYSA-N 0 0 247.707 0.940 10 0 BCAERN Cc1n[nH]c(CCNc2ncns2)n1 ZINC000306538408 360399874 /nfs/dbraw/zinc/39/98/74/360399874.db2.gz MIWREIAFDZMDLS-UHFFFAOYSA-N 0 0 210.266 0.619 10 0 BCAERN CSc1cnc(N[C@@H]2C[C@H]2CO)nc1 ZINC000306529269 360379019 /nfs/dbraw/zinc/37/90/19/360379019.db2.gz FNMBNSPLUIZJEK-POYBYMJQSA-N 0 0 211.290 0.991 10 0 BCAERN C[C@H]1CCN(C(=O)CC(N)=S)[C@H]1C ZINC000306531804 360390130 /nfs/dbraw/zinc/39/01/30/360390130.db2.gz ATLKBHWUYYKTGP-BQBZGAKWSA-N 0 0 200.307 0.920 10 0 BCAERN CC(=O)c1cnn([C@@H]2CCN(C)C2=O)c1 ZINC000306533253 360394860 /nfs/dbraw/zinc/39/48/60/360394860.db2.gz COSIQJGQUJKCMJ-SECBINFHSA-N 0 0 207.233 0.489 10 0 BCAERN O[C@H](Cc1csnn1)[C@@H]1CCCO1 ZINC000306534636 360396763 /nfs/dbraw/zinc/39/67/63/360396763.db2.gz OFQUEDWYEBITJZ-SFYZADRCSA-N 0 0 200.263 0.621 10 0 BCAERN CC(C)S(=O)(=O)N1CCO[C@@H](C)[C@@H]1C ZINC000306534516 360397307 /nfs/dbraw/zinc/39/73/07/360397307.db2.gz FAGKEFMFSPFLCK-IUCAKERBSA-N 0 0 221.322 0.834 10 0 BCAERN O[C@@H](Cc1csnn1)c1csnn1 ZINC000306535190 360397900 /nfs/dbraw/zinc/39/79/00/360397900.db2.gz PLPLCQHMHDYBNY-LURJTMIESA-N 0 0 214.275 0.666 10 0 BCAERN N[C@H](CC(F)F)c1nn2cnnc2s1 ZINC000306561677 360438928 /nfs/dbraw/zinc/43/89/28/360438928.db2.gz NLSBBEKNQQVHIJ-GSVOUGTGSA-N 0 0 219.220 0.841 10 0 BCAERN C[C@@H]1C(=O)NC(=O)C[C@@H]1c1csnn1 ZINC000306564650 360442949 /nfs/dbraw/zinc/44/29/49/360442949.db2.gz WZTFSUAQNVUEFW-WHFBIAKZSA-N 0 0 211.246 0.304 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCC[C@H](O)C1)n1cncn1 ZINC000614142491 363732222 /nfs/dbraw/zinc/73/22/22/363732222.db2.gz HPOSNMPRHQGJEC-UTLUCORTSA-N 0 0 238.291 0.259 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)[C@@H]1CCCO1 ZINC000306569639 360449074 /nfs/dbraw/zinc/44/90/74/360449074.db2.gz XEEUBWKUAVRXIP-HGNGGELXSA-N 0 0 200.234 0.886 10 0 BCAERN O=C(C[C@@H]1CCCO1)N[C@H]1CCC[C@H](O)C1 ZINC000614142847 363732900 /nfs/dbraw/zinc/73/29/00/363732900.db2.gz IHNYSRNKDFXWBL-DCAQKATOSA-N 0 0 227.304 0.975 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000614144519 363733379 /nfs/dbraw/zinc/73/33/79/363733379.db2.gz PSGUXLOOVXEISM-ZJUUUORDSA-N 0 0 223.276 0.453 10 0 BCAERN COc1cc([C@H](O)c2ncc[nH]2)sn1 ZINC000306546991 360417344 /nfs/dbraw/zinc/41/73/44/360417344.db2.gz WWCYHXKQVZNAME-ZETCQYMHSA-N 0 0 211.246 0.957 10 0 BCAERN C[C@@H]1CSCCN1C(=O)CC(N)=S ZINC000069762253 360423855 /nfs/dbraw/zinc/42/38/55/360423855.db2.gz ORBXAAYGGNDRJC-ZCFIWIBFSA-N 0 0 218.347 0.627 10 0 BCAERN O=C([N-][C@@H]1CC[C@@H]2C[NH2+]C[C@H]12)C(F)(F)F ZINC000306555683 360430110 /nfs/dbraw/zinc/43/01/10/360430110.db2.gz CCTVTQAWAVQOAI-DSYKOEDSSA-N 0 0 222.210 0.663 10 0 BCAERN COC[C@@H]1CCCN(C2=NC(=O)CS2)C1 ZINC000306556028 360430200 /nfs/dbraw/zinc/43/02/00/360430200.db2.gz MDLIPBNYIFYEJW-MRVPVSSYSA-N 0 0 228.317 0.974 10 0 BCAERN CC[C@@H]1NCC(=O)N1[C@H]1CCSC1 ZINC000231466409 360432109 /nfs/dbraw/zinc/43/21/09/360432109.db2.gz JVDAIJMTWPPFNQ-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@H]1CC[N@H+](C[C@H](N)C(=O)[O-])CCS1 ZINC000306558147 360432746 /nfs/dbraw/zinc/43/27/46/360432746.db2.gz JYEYTZUXOZPXGI-YUMQZZPRSA-N 0 0 218.322 0.226 10 0 BCAERN CNC(=O)CNc1cnc(Cl)cn1 ZINC000306582406 360480866 /nfs/dbraw/zinc/48/08/66/360480866.db2.gz PETQIQTWJCWZFU-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CC(C)[C@](C)(CO)Nc1nc(N)ns1 ZINC000306589423 360494077 /nfs/dbraw/zinc/49/40/77/360494077.db2.gz UJRBAOIHWUUSKP-QMMMGPOBSA-N 0 0 216.310 0.939 10 0 BCAERN C[C@@H]([NH3+])C(=O)NCc1ncc(Cl)n1C ZINC000306570594 360453266 /nfs/dbraw/zinc/45/32/66/360453266.db2.gz ZCYZLMLFYNAZJL-RXMQYKEDSA-N 0 0 216.672 0.037 10 0 BCAERN C[C@@H]1C[C@H](Nc2nnc(CN)o2)CS1 ZINC000306573470 360464221 /nfs/dbraw/zinc/46/42/21/360464221.db2.gz IFRPUEQJLLLBQZ-RITPCOANSA-N 0 0 214.294 0.834 10 0 BCAERN Cc1nnsc1Cn1cnc(CO)c1 ZINC000306599019 360519823 /nfs/dbraw/zinc/51/98/23/360519823.db2.gz QVMIUZQIMQQSMN-UHFFFAOYSA-N 0 0 210.262 0.584 10 0 BCAERN O=C(Nc1cccnn1)[C@@H]1CSCN1 ZINC000161098370 360523746 /nfs/dbraw/zinc/52/37/46/360523746.db2.gz KRCUKSWOYQWVLN-LURJTMIESA-N 0 0 210.262 0.078 10 0 BCAERN O=C(NC1(CO)CC1)c1cc(Cl)ccn1 ZINC000161081099 360504028 /nfs/dbraw/zinc/50/40/28/360504028.db2.gz IBNQQRCQEPHCKJ-UHFFFAOYSA-N 0 0 226.663 0.990 10 0 BCAERN CCn1nncc1C(=O)c1ccn(C)n1 ZINC000300807960 360512534 /nfs/dbraw/zinc/51/25/34/360512534.db2.gz FMXCXRYDPNUWQZ-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])COCc2ccccc21 ZINC000226015624 360513734 /nfs/dbraw/zinc/51/37/34/360513734.db2.gz MGKGOQAOJNCIAG-LLVKDONJSA-N 0 0 207.229 0.716 10 0 BCAERN NC(=O)c1cccc(Cn2cc(N)cn2)c1 ZINC000054405046 181304620 /nfs/dbraw/zinc/30/46/20/181304620.db2.gz MUXWXYPGMINCCT-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN NC(=O)c1cccc(CSC[C@@H](O)CO)c1 ZINC000086660227 181304885 /nfs/dbraw/zinc/30/48/85/181304885.db2.gz SPEQKKYVEREMGJ-JTQLQIEISA-N 0 0 241.312 0.372 10 0 BCAERN NC(=O)c1ccnc(Br)n1 ZINC000095775930 181307466 /nfs/dbraw/zinc/30/74/66/181307466.db2.gz CQTWUUFIDKLNPU-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN NC(=O)c1ccnc2nc(Cl)nc(N)c12 ZINC000082291348 181307748 /nfs/dbraw/zinc/30/77/48/181307748.db2.gz INFSGBYGXWQBHB-UHFFFAOYSA-N 0 0 223.623 0.359 10 0 BCAERN NC(=O)c1cnc(C=O)cc1OC1CC1 ZINC000095721277 181308248 /nfs/dbraw/zinc/30/82/48/181308248.db2.gz URERYRFEMNDFMD-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN CCOC(=O)c1nc(SC)ncc1N ZINC000238281881 360781710 /nfs/dbraw/zinc/78/17/10/360781710.db2.gz YJQXPYYKRKBUOV-UHFFFAOYSA-N 0 0 213.262 0.957 10 0 BCAERN NC(=O)c1csc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000292452929 181311011 /nfs/dbraw/zinc/31/10/11/181311011.db2.gz JABGGZGVYYUIRF-XPUUQOCRSA-N 0 0 241.316 0.815 10 0 BCAERN NC(=O)c1nc(-c2cccnc2)sc1N ZINC000032918942 181313263 /nfs/dbraw/zinc/31/32/63/181313263.db2.gz JCUNCZOLOYIHAP-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN CNC(=O)[C@@H](NC(=O)[C@@H](C)COC)C(C)C ZINC000178675662 219866570 /nfs/dbraw/zinc/86/65/70/219866570.db2.gz KNJOBZDMMSGWDJ-IUCAKERBSA-N 0 0 230.308 0.156 10 0 BCAERN NC(=S)CC(=O)Nc1nncs1 ZINC000026517030 181315014 /nfs/dbraw/zinc/31/50/14/181315014.db2.gz LYGGYSGXFJMDPB-UHFFFAOYSA-N 0 0 202.264 0.153 10 0 BCAERN NC(=S)CS(=O)(=O)c1ccccc1 ZINC000039199505 181316348 /nfs/dbraw/zinc/31/63/48/181316348.db2.gz LMWIJZGZHDOVCX-UHFFFAOYSA-N 0 0 215.299 0.746 10 0 BCAERN NC(=S)Cn1c(Br)cccc1=O ZINC000057837033 181317898 /nfs/dbraw/zinc/31/78/98/181317898.db2.gz XZZKTPLQJPXYLR-UHFFFAOYSA-N 0 0 247.117 0.897 10 0 BCAERN COC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CCCC1 ZINC000629234789 360964327 /nfs/dbraw/zinc/96/43/27/360964327.db2.gz DZRRJVOISUZDPS-ZJUUUORDSA-N 0 0 243.303 0.212 10 0 BCAERN CO[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)C1CCC1 ZINC000629237256 360965037 /nfs/dbraw/zinc/96/50/37/360965037.db2.gz JKYMFKXHKUVFNB-VWYCJHECSA-N 0 0 243.303 0.068 10 0 BCAERN CCc1occc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629237660 360966111 /nfs/dbraw/zinc/96/61/11/360966111.db2.gz CLFTWEANNYQWNN-VHSXEESVSA-N 0 0 239.271 0.722 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629238343 360966154 /nfs/dbraw/zinc/96/61/54/360966154.db2.gz FGDYOJHNRZWYOG-YWVKMMECSA-N 0 0 231.292 0.068 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629238341 360966287 /nfs/dbraw/zinc/96/62/87/360966287.db2.gz FGDYOJHNRZWYOG-QXEWZRGKSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CC2(CCC2)C1 ZINC000629242708 360969290 /nfs/dbraw/zinc/96/92/90/360969290.db2.gz XIABGNQRAHYXRC-WDEREUQCSA-N 0 0 239.315 0.833 10 0 BCAERN Cc1csc(C(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000629245711 360969957 /nfs/dbraw/zinc/96/99/57/360969957.db2.gz NGDQWNMMLOCAMV-DTWKUNHWSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@H]1CCOC[C@@H]1O ZINC000629248383 360972016 /nfs/dbraw/zinc/97/20/16/360972016.db2.gz ZUWKCAMMYBMSMJ-DGORSVRFSA-N 0 0 239.315 0.689 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C(C1CC1)C1CC1 ZINC000629244871 360973024 /nfs/dbraw/zinc/97/30/24/360973024.db2.gz OCESMIQJGWQWDR-WDEREUQCSA-N 0 0 239.315 0.689 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CCCCC1 ZINC000629216471 360953851 /nfs/dbraw/zinc/95/38/51/360953851.db2.gz GPLZCGUBVAZDFA-QWRGUYRKSA-N 0 0 227.304 0.833 10 0 BCAERN CC(C)CCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629219722 360955451 /nfs/dbraw/zinc/95/54/51/360955451.db2.gz HEAVAQSRODVFNC-ZJUUUORDSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2O)n1C ZINC000629224489 360957676 /nfs/dbraw/zinc/95/76/76/360957676.db2.gz BEAXYGJXLCGJOZ-KOLCDFICSA-N 0 0 238.287 0.213 10 0 BCAERN CC(C)(C)CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629222194 360959142 /nfs/dbraw/zinc/95/91/42/360959142.db2.gz ADQOXIYSIMYSKE-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1ccc(CC(=O)N[C@H]2CCOC[C@H]2O)cc1 ZINC000629227932 360959507 /nfs/dbraw/zinc/95/95/07/360959507.db2.gz WUJRIFSDZGMCLB-QWHCGFSZSA-N 0 0 249.310 0.804 10 0 BCAERN Cc1ncc(C(=O)N[C@H]2CCOC[C@@H]2O)s1 ZINC000629230906 360960385 /nfs/dbraw/zinc/96/03/85/360960385.db2.gz LYFIXKJORGGFGA-YUMQZZPRSA-N 0 0 242.300 0.331 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CCSCC1 ZINC000629231409 360961065 /nfs/dbraw/zinc/96/10/65/360961065.db2.gz AZRIHZZJEZIYDW-ZJUUUORDSA-N 0 0 245.344 0.396 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629232446 360961834 /nfs/dbraw/zinc/96/18/34/360961834.db2.gz JYOLKEMVTYORGH-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cscn1 ZINC000629232864 360962516 /nfs/dbraw/zinc/96/25/16/360962516.db2.gz MNTUAOKJMYBETN-SVRRBLITSA-N 0 0 228.273 0.023 10 0 BCAERN Cc1cncc(C(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000629234997 360963311 /nfs/dbraw/zinc/96/33/11/360963311.db2.gz IFXJDXUXCWXHEX-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN CC(C)NC(=S)N1NC(=O)C[C@@H]1C ZINC000306613899 361085701 /nfs/dbraw/zinc/08/57/01/361085701.db2.gz LIFVYARLEQKSQS-LURJTMIESA-N 0 0 201.295 0.395 10 0 BCAERN CNS(=O)(=O)c1c(C)cc(C)nc1C ZINC000306613267 361081016 /nfs/dbraw/zinc/08/10/16/361081016.db2.gz KMDLADZJKUWDFC-UHFFFAOYSA-N 0 0 214.290 0.915 10 0 BCAERN [NH3+]C1(C(=O)N(CC(=O)[O-])C2CC2)CCCC1 ZINC000040485248 181323811 /nfs/dbraw/zinc/32/38/11/181323811.db2.gz RVMQAFNDQUBCGA-UHFFFAOYSA-N 0 0 226.276 0.334 10 0 BCAERN COCc1nc(CNC[C@](C)(O)CO)cs1 ZINC000309718251 491154951 /nfs/dbraw/zinc/15/49/51/491154951.db2.gz UYNPSSSEZZOHCQ-JTQLQIEISA-N 0 0 246.332 0.122 10 0 BCAERN [NH3+][C@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)CC1 ZINC000238610885 361165758 /nfs/dbraw/zinc/16/57/58/361165758.db2.gz KTQKFUBSOPMHHF-IZLXSQMJSA-N 0 0 210.199 0.935 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2nncs2)C1 ZINC000069965706 361230672 /nfs/dbraw/zinc/23/06/72/361230672.db2.gz SKJHVBYRHFRZML-RXMQYKEDSA-N 0 0 219.291 0.137 10 0 BCAERN CS(=O)(=O)Oc1cccnc1C=O ZINC000306628399 361298806 /nfs/dbraw/zinc/29/88/06/361298806.db2.gz KJLDLXZJBVJXJK-UHFFFAOYSA-N 0 0 201.203 0.233 10 0 BCAERN O=C1CC[C@@H](Cn2cnc(Cl)cc2=O)N1 ZINC000306628271 361298199 /nfs/dbraw/zinc/29/81/99/361298199.db2.gz BPVAZKTXTNYKMC-LURJTMIESA-N 0 0 227.651 0.175 10 0 BCAERN NN1C(=S)N=NC1[C@H]1CCCS1 ZINC000069985362 361320092 /nfs/dbraw/zinc/32/00/92/361320092.db2.gz QNRCYASHUFSNBY-SCSAIBSYSA-N 0 0 202.308 0.849 10 0 BCAERN C[C@@H](Nc1ncc(F)c(N)n1)[C@H](C)O ZINC000306630817 361362495 /nfs/dbraw/zinc/36/24/95/361362495.db2.gz KVRPPXCTMZFEJA-UHNVWZDZSA-N 0 0 200.217 0.379 10 0 BCAERN C[C@]1([C@H]2NCCNC2=O)CCCS1 ZINC000306633810 361364797 /nfs/dbraw/zinc/36/47/97/361364797.db2.gz SPAFYLCFNAZWKS-IONNQARKSA-N 0 0 200.307 0.360 10 0 BCAERN NC(=O)NC(=O)c1cc(F)ccc1F ZINC000070045068 361384920 /nfs/dbraw/zinc/38/49/20/361384920.db2.gz ZSRNUKGQAIVITQ-UHFFFAOYSA-N 0 0 200.144 0.773 10 0 BCAERN Nc1cccnc1[S@@](=O)[C@H]1CCOC1 ZINC000070072841 361402547 /nfs/dbraw/zinc/40/25/47/361402547.db2.gz IHEAFEMFOYWYFZ-JKYUHCHBSA-N 0 0 212.274 0.560 10 0 BCAERN Nc1cccnc1[S@](=O)[C@@H]1CCOC1 ZINC000070072840 361402667 /nfs/dbraw/zinc/40/26/67/361402667.db2.gz IHEAFEMFOYWYFZ-UOWDBTKRSA-N 0 0 212.274 0.560 10 0 BCAERN Nc1cnccc1[S@](=O)[C@H]1CCOC1 ZINC000070072850 361403562 /nfs/dbraw/zinc/40/35/62/361403562.db2.gz IJUVCLQKYYYQHZ-WJWGPLDTSA-N 0 0 212.274 0.560 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCCN(C)C1 ZINC000070228044 361487713 /nfs/dbraw/zinc/48/77/13/361487713.db2.gz DMGSHWFRNXYSSJ-VIFPVBQESA-N 0 0 220.338 0.408 10 0 BCAERN O=C(NCc1cocn1)[C@@H]1CC(F)(F)CN1 ZINC000629612757 361498812 /nfs/dbraw/zinc/49/88/12/361498812.db2.gz DUYAIMLTYKBKPV-ZETCQYMHSA-N 0 0 231.202 0.288 10 0 BCAERN CO[C@@H]1CCC[C@H]([NH+]2CC(C(=O)[O-])C2)C1 ZINC000070569817 361564339 /nfs/dbraw/zinc/56/43/39/361564339.db2.gz RLBYJTSKKYBLJW-VHSXEESVSA-N 0 0 213.277 0.960 10 0 BCAERN CO[C@H]1CCC[C@H]([NH+]2CC(C(=O)[O-])C2)C1 ZINC000070569818 361564473 /nfs/dbraw/zinc/56/44/73/361564473.db2.gz RLBYJTSKKYBLJW-UWVGGRQHSA-N 0 0 213.277 0.960 10 0 BCAERN CNC(=O)[C@H](NCc1cn(C)cn1)C(C)C ZINC000309948279 491158750 /nfs/dbraw/zinc/15/87/50/491158750.db2.gz FANXMEDASLPWSA-SNVBAGLBSA-N 0 0 224.308 0.280 10 0 BCAERN NC1=CC(=O)N(CCc2ccccc2)C1=O ZINC000072236496 181338039 /nfs/dbraw/zinc/33/80/39/181338039.db2.gz LABDLXVCBIBTMC-UHFFFAOYSA-N 0 0 216.240 0.441 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@@H](O)[C@@H]1C ZINC000448549061 201215981 /nfs/dbraw/zinc/21/59/81/201215981.db2.gz JNAUBRLJONCGLS-VHSXEESVSA-N 0 0 239.323 0.599 10 0 BCAERN NC1=[NH+]C[C@H](c2ccccc2)[C@H]1C(=O)[O-] ZINC000075604456 181339509 /nfs/dbraw/zinc/33/95/09/181339509.db2.gz KULHWFWYIALEOM-RKDXNWHRSA-N 0 0 204.229 0.842 10 0 BCAERN C[C@H](N1CNC2(CC2)C1=O)C(F)(F)F ZINC000306638297 361586045 /nfs/dbraw/zinc/58/60/45/361586045.db2.gz CDEPCWXSDJXNOM-YFKPBYRVSA-N 0 0 208.183 0.859 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H]1[N@H+]1CCSC[C@H]1CO ZINC000306640174 361588551 /nfs/dbraw/zinc/58/85/51/361588551.db2.gz PBUDMSHZDHMKEP-HLTSFMKQSA-N 0 0 231.317 0.259 10 0 BCAERN [NH3+]C1CCN(C(=O)N(CC(=O)[O-])C2CC2)CC1 ZINC000042305003 181343845 /nfs/dbraw/zinc/34/38/45/181343845.db2.gz OHBGZUMCDLQFEV-UHFFFAOYSA-N 0 0 241.291 0.079 10 0 BCAERN O=S1(=O)CCN[C@H]2CCCCC[C@H]21 ZINC000070627600 361680339 /nfs/dbraw/zinc/68/03/39/361680339.db2.gz VUTCAKLBERIRTD-DTWKUNHWSA-N 0 0 203.307 0.706 10 0 BCAERN CCC[C@@H]1NCCS(=O)(=O)[C@@H]1CC ZINC000070627618 361680861 /nfs/dbraw/zinc/68/08/61/361680861.db2.gz IUBJLNISJJZQPY-DTWKUNHWSA-N 0 0 205.323 0.952 10 0 BCAERN CC1(C)CC[C@H](O)[C@H](S(C)(=O)=O)C1 ZINC000070655002 361698898 /nfs/dbraw/zinc/69/88/98/361698898.db2.gz SYOSPMFPSFCNTK-JGVFFNPUSA-N 0 0 206.307 0.971 10 0 BCAERN [NH3+]C1CCN(C[C@@H]2CC[C@@H](C(=O)[O-])O2)CC1 ZINC000051395397 181345323 /nfs/dbraw/zinc/34/53/23/181345323.db2.gz AGNNBGDLUOLGGW-UWVGGRQHSA-N 0 0 228.292 0.042 10 0 BCAERN O=C(NC[C@@H]1CCCC12CC2)[C@@H]1CNC(=O)C1 ZINC000629833418 361732447 /nfs/dbraw/zinc/73/24/47/361732447.db2.gz KLNNRQWNCHAZFZ-UWVGGRQHSA-N 0 0 236.315 0.819 10 0 BCAERN O=C(C(F)F)[C@@H]1CC2(CCC1=O)OCCO2 ZINC000713939180 541302247 /nfs/dbraw/zinc/30/22/47/541302247.db2.gz CWCIAWBLQIWALX-ZCFIWIBFSA-N 0 0 234.198 0.933 10 0 BCAERN C[C@H]1CN(CC(F)(F)CN)C[C@H](C)O1 ZINC000306388985 541312530 /nfs/dbraw/zinc/31/25/30/541312530.db2.gz POTNTOAGDPMKPJ-YUMQZZPRSA-N 0 0 208.252 0.690 10 0 BCAERN O=Cc1cc(N2C[C@H](O)[C@H](CO)C2)cs1 ZINC000306338182 541313250 /nfs/dbraw/zinc/31/32/50/541313250.db2.gz XGMYCQCRXRTTGR-XVKPBYJWSA-N 0 0 227.285 0.350 10 0 BCAERN O=Cc1c(N2CC(O)C2)nc2sccn12 ZINC000307636617 541316024 /nfs/dbraw/zinc/31/60/24/541316024.db2.gz XIOLPEGIGFBFJM-UHFFFAOYSA-N 0 0 223.257 0.389 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](C)n1nccc1C ZINC000725255972 541332958 /nfs/dbraw/zinc/33/29/58/541332958.db2.gz MPSJFERHQTUSGD-DTWKUNHWSA-N 0 0 211.265 0.643 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](C)n1nccc1C ZINC000725255973 541332836 /nfs/dbraw/zinc/33/28/36/541332836.db2.gz MPSJFERHQTUSGD-IUCAKERBSA-N 0 0 211.265 0.643 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1ccncc1 ZINC000725264601 541337464 /nfs/dbraw/zinc/33/74/64/541337464.db2.gz XRWFGMXZYGJRRT-VHSXEESVSA-N 0 0 238.287 0.784 10 0 BCAERN CNS(=O)(=O)c1cccc2c1O[C@@H](C)C2 ZINC000725273531 541340618 /nfs/dbraw/zinc/34/06/18/541340618.db2.gz JPUUFEDAHQSYQA-ZETCQYMHSA-N 0 0 227.285 0.918 10 0 BCAERN O=C(NCC[C@@H]1CC1(F)F)[C@H]1CNC(=O)C1 ZINC000622202071 370763672 /nfs/dbraw/zinc/76/36/72/370763672.db2.gz XRRUXTPNPITNCV-RNFRBKRXSA-N 0 0 232.230 0.284 10 0 BCAERN NC(=O)c1nn(CCCCCF)cc1N ZINC000308950625 541351096 /nfs/dbraw/zinc/35/10/96/541351096.db2.gz WQJRUJHKRXWWFP-UHFFFAOYSA-N 0 0 214.244 0.704 10 0 BCAERN CC1CC(C(=O)NCc2c[nH]c(=O)[nH]2)C1 ZINC000614999138 364334476 /nfs/dbraw/zinc/33/44/76/364334476.db2.gz QDYKHCXUSNCIMA-UHFFFAOYSA-N 0 0 209.249 0.778 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCCC(=O)NC1CC1 ZINC000170806590 364287262 /nfs/dbraw/zinc/28/72/62/364287262.db2.gz AZBOUPCWAGWDHO-SCZZXKLOSA-N 0 0 239.319 0.753 10 0 BCAERN CCOCCC(O)=CC(=O)[C@H]1CCOC1 ZINC000229651235 541355993 /nfs/dbraw/zinc/35/59/93/541355993.db2.gz GANFPHPCRRPRNB-VIFPVBQESA-N 0 0 214.261 0.978 10 0 BCAERN CO[C@]1(C(=O)N2C[C@H](C)[C@@H](C)C2)CCOC1 ZINC000356039056 366842227 /nfs/dbraw/zinc/84/22/27/366842227.db2.gz NNNJDCRTQXUGHN-JBLDHEPKSA-N 0 0 227.304 0.906 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)C1CSC1 ZINC000630764682 364542358 /nfs/dbraw/zinc/54/23/58/364542358.db2.gz ZHWLFXNXTBJPMJ-RKDXNWHRSA-N 0 0 215.318 0.769 10 0 BCAERN CCOC(=O)C(=O)Nc1c(C)n[nH]c1C ZINC000037714137 364544107 /nfs/dbraw/zinc/54/41/07/364544107.db2.gz XWQXQHFJJHOUNE-UHFFFAOYSA-N 0 0 211.221 0.528 10 0 BCAERN [NH3+]CCC(=O)N1CCC[C@@H](CC(=O)[O-])C1 ZINC000054302852 181366347 /nfs/dbraw/zinc/36/63/47/181366347.db2.gz FTLWKOWZWKYMBU-QMMMGPOBSA-N 0 0 214.265 0.049 10 0 BCAERN Cc1ccc(NCCS(C)(=O)=O)nc1 ZINC000037750828 364588545 /nfs/dbraw/zinc/58/85/45/364588545.db2.gz DLCCPWUENATVGM-UHFFFAOYSA-N 0 0 214.290 0.847 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@@H]2CCCC[C@H]2C1 ZINC000246417179 364592739 /nfs/dbraw/zinc/59/27/39/364592739.db2.gz RUKLWUXQYSZWOQ-DCAQKATOSA-N 0 0 236.315 0.771 10 0 BCAERN [NH3+]CCC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000040479487 181367018 /nfs/dbraw/zinc/36/70/18/181367018.db2.gz ITEHOHSFBHZUAP-UHFFFAOYSA-N 0 0 214.265 0.239 10 0 BCAERN CO/C=C\c1cnc(C(=O)OC)c(N)n1 ZINC000214055371 364663161 /nfs/dbraw/zinc/66/31/61/364663161.db2.gz RUSRDFAJTZFAEY-ARJAWSKDSA-N 0 0 209.205 0.463 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H]1CCCOC1 ZINC000171457254 364858823 /nfs/dbraw/zinc/85/88/23/364858823.db2.gz BXEAZCHXBKNYAB-NXEZZACHSA-N 0 0 215.293 0.812 10 0 BCAERN CC[C@H]1C[C@H](CC)n2nc(C(N)=O)nc2N1 ZINC000234097428 541395276 /nfs/dbraw/zinc/39/52/76/541395276.db2.gz SQYJMWWSFHLIRT-BQBZGAKWSA-N 0 0 223.280 0.922 10 0 BCAERN Nc1cccc(CC(=O)NC2COC2)c1 ZINC000087195911 364925100 /nfs/dbraw/zinc/92/51/00/364925100.db2.gz ZRCQMVZIQQDMGI-UHFFFAOYSA-N 0 0 206.245 0.326 10 0 BCAERN [NH3+]CCCCCCC(=O)N[C@@H](C(=O)[O-])C1CC1 ZINC000054523794 181375073 /nfs/dbraw/zinc/37/50/73/181375073.db2.gz FJEMRFILLPOOBU-LLVKDONJSA-N 0 0 242.319 0.875 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12COC[C@H]2CC(C)C ZINC000669384235 541437284 /nfs/dbraw/zinc/43/72/84/541437284.db2.gz QNSXMOBCRSOZRJ-WCABBAIRSA-N 0 0 214.261 0.990 10 0 BCAERN COC(=O)[C@@H]1O[C@]12COC[C@@H]2CC(C)C ZINC000669384234 541437838 /nfs/dbraw/zinc/43/78/38/541437838.db2.gz QNSXMOBCRSOZRJ-QXEWZRGKSA-N 0 0 214.261 0.990 10 0 BCAERN COCC1(COC)O[C@@]1(Cl)C(=O)OC ZINC000669383963 541437901 /nfs/dbraw/zinc/43/79/01/541437901.db2.gz YUAGDQQHMZFHJV-QMMMGPOBSA-N 0 0 224.640 0.156 10 0 BCAERN N[C@](CCC[NH3+])(C(=O)[O-])C(F)(F)F ZINC000043464699 181385636 /nfs/dbraw/zinc/38/56/36/181385636.db2.gz AUJCZWDHZDJWQH-RXMQYKEDSA-N 0 0 200.160 0.070 10 0 BCAERN [NH3+]CCN1CC[C@@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000100279423 181392996 /nfs/dbraw/zinc/39/29/96/181392996.db2.gz KVCXYGBPGIJEME-GXSJLCMTSA-N 0 0 212.293 0.522 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cccnn2)C1 ZINC000379773741 365162138 /nfs/dbraw/zinc/16/21/38/365162138.db2.gz BVGLZOOSNYDUFE-DTWKUNHWSA-N 0 0 209.249 0.063 10 0 BCAERN CC(C)(C)OCCSC[C@@H](O)CO ZINC000157624773 193009940 /nfs/dbraw/zinc/00/99/40/193009940.db2.gz VSLXJKIODCTTLD-QMMMGPOBSA-N 0 0 208.323 0.888 10 0 BCAERN [NH3+]CCc1ccc(O)c(OS(=O)(=O)[O-])c1 ZINC000004654886 181411880 /nfs/dbraw/zinc/41/18/80/181411880.db2.gz NZKRYJGNYPYXJZ-UHFFFAOYSA-N 0 0 233.245 0.075 10 0 endogenous,world BCAERN COC[C@@H](C)C(=O)N1CCC[C@](C)(O)C1 ZINC000152630224 541455321 /nfs/dbraw/zinc/45/53/21/541455321.db2.gz JKOSCWQQOAAUGW-KOLCDFICSA-N 0 0 215.293 0.642 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@](C)(O)C1 ZINC000152629939 541455523 /nfs/dbraw/zinc/45/55/23/541455523.db2.gz JKOSCWQQOAAUGW-GXSJLCMTSA-N 0 0 215.293 0.642 10 0 BCAERN O=S(=O)(CCCF)N1C[C@H](F)C[C@@H]1CO ZINC000444277288 193044086 /nfs/dbraw/zinc/04/40/86/193044086.db2.gz QEZSWDGDCCSTFH-HTQZYQBOSA-N 0 0 243.275 0.081 10 0 BCAERN O=C(Cc1ccon1)N1C[C@@H](F)C[C@@H]1CO ZINC000444580752 193050924 /nfs/dbraw/zinc/05/09/24/193050924.db2.gz UQWIZDWJSHXGRD-IONNQARKSA-N 0 0 228.223 0.148 10 0 BCAERN Cc1nc(C(=O)N2C[C@@H](F)C[C@@H]2CO)c[nH]1 ZINC000444582763 193050952 /nfs/dbraw/zinc/05/09/52/193050952.db2.gz ZUTIDPXKMVUJLU-JGVFFNPUSA-N 0 0 227.239 0.263 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NCc1cocn1)CC2 ZINC000192309339 365321822 /nfs/dbraw/zinc/32/18/22/365321822.db2.gz IBCIXBGWKPKMAG-VIFPVBQESA-N 0 0 247.302 0.933 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2CCC2)C[C@H]1C ZINC000174302524 365481434 /nfs/dbraw/zinc/48/14/34/365481434.db2.gz FMIKKVZFNSIDCZ-GHMZBOCLSA-N 0 0 240.347 0.700 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CC[C@@H](C)O2)[nH]c(=O)n1 ZINC000182687449 366932192 /nfs/dbraw/zinc/93/21/92/366932192.db2.gz ALAJGYBHXUPIEP-SFYZADRCSA-N 0 0 237.259 0.584 10 0 BCAERN CC(C)Cc1cnc2n(c1=O)[C@H](O)CN2 ZINC000675063074 541464777 /nfs/dbraw/zinc/46/47/77/541464777.db2.gz YGHMPLABCDBBJX-MRVPVSSYSA-N 0 0 209.249 0.358 10 0 BCAERN O=Cc1cccnc1N1CC2(COC2)C1 ZINC000675064761 541466886 /nfs/dbraw/zinc/46/68/86/541466886.db2.gz RWRNHGJCFCNUQM-UHFFFAOYSA-N 0 0 204.229 0.731 10 0 BCAERN CN(c1ccc(C=O)o1)[C@H]1COC[C@@H]1O ZINC000675064803 541466922 /nfs/dbraw/zinc/46/69/22/541466922.db2.gz TZOWAAMILZGWKW-IUCAKERBSA-N 0 0 211.217 0.288 10 0 BCAERN COC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccnc1 ZINC000117632225 541489734 /nfs/dbraw/zinc/48/97/34/541489734.db2.gz LXSYCOKNUBLDNJ-MWLCHTKSSA-N 0 0 234.255 0.774 10 0 BCAERN COC[C@H](C)C(=O)NCCCNC(=O)C(C)C ZINC000159040800 541492031 /nfs/dbraw/zinc/49/20/31/541492031.db2.gz AMHIZPRCOXFPPG-JTQLQIEISA-N 0 0 244.335 0.547 10 0 BCAERN O=C(NC[C@@H](CO)C(F)(F)F)C1CC1 ZINC000685947587 541496934 /nfs/dbraw/zinc/49/69/34/541496934.db2.gz POPFBKJXPZJMAS-LURJTMIESA-N 0 0 211.183 0.683 10 0 BCAERN C/C(=C\Cl)Cn1c(=O)c(N)cn(C)c1=O ZINC000232003142 541502939 /nfs/dbraw/zinc/50/29/39/541502939.db2.gz JWLLJXBHTFHNEF-ZZXKWVIFSA-N 0 0 229.667 0.272 10 0 BCAERN C[C@H]1CC[C@@H](Cn2ccc(=O)c(N)c2)O1 ZINC000232001075 541503377 /nfs/dbraw/zinc/50/33/77/541503377.db2.gz CVYQOBYGJVJAAV-IUCAKERBSA-N 0 0 208.261 0.998 10 0 BCAERN CC(C)[C@H]1CCNc2cc(C(N)=O)nn21 ZINC000232742451 541506167 /nfs/dbraw/zinc/50/61/67/541506167.db2.gz UABFOSAGPNIBEF-MRVPVSSYSA-N 0 0 208.265 0.995 10 0 BCAERN CCOC(=O)[C@H]1CNc2ncnn2[C@H]1C ZINC000233693674 541509629 /nfs/dbraw/zinc/50/96/29/541509629.db2.gz LTTOZYHDLQEMMD-BQBZGAKWSA-N 0 0 210.237 0.444 10 0 BCAERN CC[C@@H]1[C@H](C)CNc2cc(C(N)=O)nn21 ZINC000233930585 541509753 /nfs/dbraw/zinc/50/97/53/541509753.db2.gz XYVWQASVIMALRT-HTRCEHHLSA-N 0 0 208.265 0.995 10 0 BCAERN CCOC(=O)C1(F)CCN(C2COC2)CC1 ZINC000116884607 370849890 /nfs/dbraw/zinc/84/98/90/370849890.db2.gz FCKFQWNKNGFEGQ-UHFFFAOYSA-N 0 0 231.267 0.752 10 0 BCAERN CO[C@@]1(C(=O)NCC(C)(F)F)CCOC1 ZINC000581210047 367294680 /nfs/dbraw/zinc/29/46/80/367294680.db2.gz TYPJSNKNVDCJFI-VIFPVBQESA-N 0 0 223.219 0.563 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC[C@@H](OC)C(C)C ZINC000381208390 367364420 /nfs/dbraw/zinc/36/44/20/367364420.db2.gz XCIJJUYCFOYLFQ-RKDXNWHRSA-N 0 0 202.298 0.382 10 0 BCAERN C[C@H]1OCC[C@H]1NCc1nsc(N(C)C)n1 ZINC000382148383 367490726 /nfs/dbraw/zinc/49/07/26/367490726.db2.gz OPRRGCLFMTYIJI-HTQZYQBOSA-N 0 0 242.348 0.871 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CCC[C@@H]1C)C(N)=O ZINC000382180364 367495352 /nfs/dbraw/zinc/49/53/52/367495352.db2.gz OAKWXEBRXXJOJB-DJLDLDEBSA-N 0 0 212.293 0.803 10 0 BCAERN Cn1cc(COn2nnc3ccccc32)nn1 ZINC000383400981 367619243 /nfs/dbraw/zinc/61/92/43/367619243.db2.gz OINIKUHJHCDRBM-UHFFFAOYSA-N 0 0 230.231 0.189 10 0 BCAERN CCc1nc(=N[C@H](CC[NH3+])C(F)F)s[n-]1 ZINC000383425330 367620703 /nfs/dbraw/zinc/62/07/03/367620703.db2.gz BMKGVAFMBAGUBF-RXMQYKEDSA-N 0 0 236.291 0.917 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384508638 367694838 /nfs/dbraw/zinc/69/48/38/367694838.db2.gz ZATHLGQDVCBYAA-BBBLOLIVSA-N 0 0 242.319 0.600 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cnc(N)cn1 ZINC000581667352 367697091 /nfs/dbraw/zinc/69/70/91/367697091.db2.gz GMIFOQAMZDIVLG-YUMQZZPRSA-N 0 0 236.275 0.308 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cnc(N)cn1 ZINC000581667350 367697583 /nfs/dbraw/zinc/69/75/83/367697583.db2.gz GMIFOQAMZDIVLG-HTQZYQBOSA-N 0 0 236.275 0.308 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H]3CC[C@H](O)[C@@H]3C2)nn1C ZINC000384714632 367720320 /nfs/dbraw/zinc/72/03/20/367720320.db2.gz OBPDVGOEPDBGHF-UMNHJUIQSA-N 0 0 249.314 0.571 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385012530 367772491 /nfs/dbraw/zinc/77/24/91/367772491.db2.gz NNDWRWFGBIMSFR-NAKRPEOUSA-N 0 0 227.304 0.783 10 0 BCAERN CCc1nc(CN2CCC[C@@H](O)[C@@H]2C)no1 ZINC000385094866 367787948 /nfs/dbraw/zinc/78/79/48/367787948.db2.gz YQEMIECKOUMPGA-DTWKUNHWSA-N 0 0 225.292 0.977 10 0 BCAERN O[C@H]1CC[C@H](NCc2csnn2)CC1 ZINC000252744380 367906352 /nfs/dbraw/zinc/90/63/52/367906352.db2.gz RRTOWTHDYCRTSX-XWEPSHTISA-N 0 0 213.306 0.931 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)[C@@H](C)O ZINC000386896809 368032679 /nfs/dbraw/zinc/03/26/79/368032679.db2.gz AXBWPOARKLDBOW-QCLAVDOMSA-N 0 0 215.293 0.687 10 0 BCAERN O[C@@H]1CCC2(C[C@H]1OCC(F)F)OCCO2 ZINC000130759785 368141770 /nfs/dbraw/zinc/14/17/70/368141770.db2.gz YRTCNKHTWCEEAU-HTQZYQBOSA-N 0 0 238.230 0.925 10 0 BCAERN C=CC(=O)N1CCC[C@H](NC(=O)OCC)C1 ZINC000037833386 368232482 /nfs/dbraw/zinc/23/24/82/368232482.db2.gz PILMZKMVNWYKJF-VIFPVBQESA-N 0 0 226.276 0.910 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)n(C)n1 ZINC000615695094 368208676 /nfs/dbraw/zinc/20/86/76/368208676.db2.gz XJNKKEYSFYCLEB-NXEZZACHSA-N 0 0 237.303 0.762 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cnns1 ZINC000615695091 368208856 /nfs/dbraw/zinc/20/88/56/368208856.db2.gz XHGJRMNTZNKOPK-RNFRBKRXSA-N 0 0 227.289 0.571 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CCCCC[C@@H]1O ZINC000130777759 368302837 /nfs/dbraw/zinc/30/28/37/368302837.db2.gz YDTUZMCRVLOWCX-UWVGGRQHSA-N 0 0 213.277 0.775 10 0 BCAERN CCOP(=O)(CC[C@H](O)CO)OCC ZINC000038524645 368326437 /nfs/dbraw/zinc/32/64/37/368326437.db2.gz RBKMMLINEMAOMA-QMMMGPOBSA-N 0 0 226.209 0.996 10 0 BCAERN COC(=O)[C@@H]1CNN[C@H]1c1ccc(F)cc1 ZINC000071602543 368335066 /nfs/dbraw/zinc/33/50/66/368335066.db2.gz DRYLWACQSPQRJY-ZJUUUORDSA-N 0 0 224.235 0.764 10 0 BCAERN CCCN1C(=O)[C@@H]2NC=N[C@H]2N(CCC)C1=O ZINC000105431747 368339605 /nfs/dbraw/zinc/33/96/05/368339605.db2.gz LCRRMBMUBNOQKQ-BDAKNGLRSA-N 0 0 238.291 0.397 10 0 BCAERN CCOC(=O)C1(N2CCN(C)CC2)CC1 ZINC000222432766 368360668 /nfs/dbraw/zinc/36/06/68/368360668.db2.gz YETVKQOQQADQMH-UHFFFAOYSA-N 0 0 212.293 0.330 10 0 BCAERN CCNc1nc([S@](C)=O)nc(N)c1Cl ZINC000223974858 368366472 /nfs/dbraw/zinc/36/64/72/368366472.db2.gz ZHJSKBJZQCEOJL-AWEZNQCLSA-N 0 0 234.712 0.881 10 0 BCAERN CCOC(=O)C=C(COC(C)=O)COC(C)=O ZINC000142107377 368392655 /nfs/dbraw/zinc/39/26/55/368392655.db2.gz SOSWKBYJWKKSPV-UHFFFAOYSA-N 0 0 244.243 0.602 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@H](O)c1ccccc1 ZINC000074097171 368828781 /nfs/dbraw/zinc/82/87/81/368828781.db2.gz YMBYFIHGEGRKRF-RWMBFGLXSA-N 0 0 249.310 0.997 10 0 BCAERN C[C@@H](NC(=O)N1CCNC(=O)C1)C(C)(C)C ZINC000112462625 368872255 /nfs/dbraw/zinc/87/22/55/368872255.db2.gz QGEUMXFZCWUFMV-MRVPVSSYSA-N 0 0 227.308 0.562 10 0 BCAERN NC(=O)c1ccc(N)c(OC2CCOCC2)c1 ZINC000112790074 368874890 /nfs/dbraw/zinc/87/48/90/368874890.db2.gz NCQKLMUXLYDKPM-UHFFFAOYSA-N 0 0 236.271 0.926 10 0 BCAERN O=C(NCC(C1CC1)C1CC1)[C@H]1COCCN1 ZINC000088457103 368914585 /nfs/dbraw/zinc/91/45/85/368914585.db2.gz FRJZOUIBFWWEET-GFCCVEGCSA-N 0 0 238.331 0.527 10 0 BCAERN COCCOc1ccc(C(=O)OC)nc1 ZINC000113656644 368900385 /nfs/dbraw/zinc/90/03/85/368900385.db2.gz DQRXMMCTYRVWKZ-UHFFFAOYSA-N 0 0 211.217 0.893 10 0 BCAERN CN1C(=O)C[C@@H](Cc2ccc(O)cc2O)C1=O ZINC000200425094 368904064 /nfs/dbraw/zinc/90/40/64/368904064.db2.gz WKJCOCXIEIQNOM-MRVPVSSYSA-N 0 0 235.239 0.645 10 0 BCAERN Cc1cc2c(o1)c(C)cn(CC(O)O)c2=O ZINC000115629308 369004869 /nfs/dbraw/zinc/00/48/69/369004869.db2.gz GIQKZJPRKGQWBI-UHFFFAOYSA-N 0 0 223.228 0.522 10 0 BCAERN COc1ccc2c(c1)c(=O)oc(=O)n2C ZINC000115843477 369009558 /nfs/dbraw/zinc/00/95/58/369009558.db2.gz JNUFDJBJJCUNKP-UHFFFAOYSA-N 0 0 207.185 0.500 10 0 BCAERN CC(C)(C)c1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1 ZINC000005500955 369027355 /nfs/dbraw/zinc/02/73/55/369027355.db2.gz JJQQIHQMXMAURY-ZETCQYMHSA-N 0 0 211.265 0.662 10 0 BCAERN CC[C@@]1(c2ccccc2)C[C@@H](O)C(=O)NC1=O ZINC000005954955 369031165 /nfs/dbraw/zinc/03/11/65/369031165.db2.gz JEBSNHRSQQNHBS-MFKMUULPSA-N 0 0 233.267 0.742 10 0 BCAERN C(NN1CCOCC1)[C@@H]1CCCCO1 ZINC000215110930 369090362 /nfs/dbraw/zinc/09/03/62/369090362.db2.gz MIVNJCIVQJHHKO-JTQLQIEISA-N 0 0 200.282 0.392 10 0 BCAERN C[C@H](CC(N)=S)N1C(=O)C[C@H](C)C1=O ZINC000106460523 369117624 /nfs/dbraw/zinc/11/76/24/369117624.db2.gz VUJVLYYICKLBNF-NTSWFWBYSA-N 0 0 214.290 0.446 10 0 BCAERN O=Cc1cnc(N2CCS(=O)(=O)CC2)s1 ZINC000054862272 369105872 /nfs/dbraw/zinc/10/58/72/369105872.db2.gz GZVAWEKKWFWTSQ-UHFFFAOYSA-N 0 0 246.313 0.190 10 0 BCAERN NC(=O)N1C[C@@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616691963 369114326 /nfs/dbraw/zinc/11/43/26/369114326.db2.gz GHDXDYAJXMIZNY-QMMMGPOBSA-N 0 0 244.258 0.857 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@@H]1c1cn[nH]n1 ZINC000616692517 369114423 /nfs/dbraw/zinc/11/44/23/369114423.db2.gz VBRFIRFOINLKEP-SNVBAGLBSA-N 0 0 244.258 0.857 10 0 BCAERN CN1C[C@@H](CNC(=O)c2ccccc2O)CC1=O ZINC000619007101 369256026 /nfs/dbraw/zinc/25/60/26/369256026.db2.gz IWYXFFLZPUHOKG-SECBINFHSA-N 0 0 248.282 0.600 10 0 BCAERN COC(=O)[C@H]1CCCCN1C[C@@H]1CNC(=O)O1 ZINC000157148285 326258419 /nfs/dbraw/zinc/25/84/19/326258419.db2.gz BLLYDFWIFHUACK-DTWKUNHWSA-N 0 0 242.275 0.122 10 0 BCAERN CC1(C(=O)N2CC[C@H]3OCC[NH2+][C@H]3C2)CC1 ZINC000404063210 369418516 /nfs/dbraw/zinc/41/85/16/369418516.db2.gz MZCFJWCOUSNZER-VHSXEESVSA-N 0 0 224.304 0.376 10 0 BCAERN COC(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250362850 369514134 /nfs/dbraw/zinc/51/41/34/369514134.db2.gz GLOQVPPGVVYCJX-AYMMMOKOSA-N 0 0 211.261 0.712 10 0 BCAERN CS(=O)(=O)n1ccnc1Br ZINC000204728320 369623711 /nfs/dbraw/zinc/62/37/11/369623711.db2.gz WPTHFZRXOOVBSU-UHFFFAOYSA-N 0 0 225.067 0.453 10 0 BCAERN O=C(NC1CC(CO)C1)c1cncs1 ZINC000620881626 370036269 /nfs/dbraw/zinc/03/62/69/370036269.db2.gz QPRYSBWTRDLKMO-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN COc1cc(C(=O)NC2CC(CO)C2)on1 ZINC000620882659 370038578 /nfs/dbraw/zinc/03/85/78/370038578.db2.gz XMBXHBPHQONLTQ-UHFFFAOYSA-N 0 0 226.232 0.184 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620882623 370038739 /nfs/dbraw/zinc/03/87/39/370038739.db2.gz WBVQRKSTTCSXPI-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc(O)cc1O ZINC000620883215 370039531 /nfs/dbraw/zinc/03/95/31/370039531.db2.gz OZMMMRQINCAMAA-UHFFFAOYSA-N 0 0 237.255 0.599 10 0 BCAERN CC(C)(C)C(=O)NCC(=O)NC1CC(CO)C1 ZINC000620888059 370043827 /nfs/dbraw/zinc/04/38/27/370043827.db2.gz RNEORAYSBBQKJG-UHFFFAOYSA-N 0 0 242.319 0.036 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)on1 ZINC000620888095 370044080 /nfs/dbraw/zinc/04/40/80/370044080.db2.gz UGRYPVSJQACLPW-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN O=C(CC[C@@H]1CCCO1)NC1CC(CO)C1 ZINC000620887467 370044091 /nfs/dbraw/zinc/04/40/91/370044091.db2.gz XKMUXFONCXQAOY-ILDUYXDCSA-N 0 0 227.304 0.833 10 0 BCAERN Cc1nnc2n1CCN(C(=O)NC(C)C)C2 ZINC000074903434 370056391 /nfs/dbraw/zinc/05/63/91/370056391.db2.gz NNAUWZPVHILKQJ-UHFFFAOYSA-N 0 0 223.280 0.520 10 0 BCAERN Cc1nccc(CNC(=O)N[C@@H]2C[C@@H]2C)n1 ZINC000075978745 370196390 /nfs/dbraw/zinc/19/63/90/370196390.db2.gz DSDCLQGTOFDBOL-OIBJUYFYSA-N 0 0 220.276 0.993 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCOC2)C1 ZINC000112283958 370273447 /nfs/dbraw/zinc/27/34/47/370273447.db2.gz MUFSIWSSCQTGCH-ZJUUUORDSA-N 0 0 241.287 0.435 10 0 BCAERN CS(=O)(=O)c1ccccc1N[C@@H]1C[C@H]1CO ZINC000309930855 370276226 /nfs/dbraw/zinc/27/62/26/370276226.db2.gz XWHQLYYHYRUBNP-WCBMZHEXSA-N 0 0 241.312 0.883 10 0 BCAERN CO[C@H]1CN(Cc2noc(CN)n2)CC[C@H]1C ZINC000310031908 370291871 /nfs/dbraw/zinc/29/18/71/370291871.db2.gz PTWZGFCOIQMJCL-BDAKNGLRSA-N 0 0 240.307 0.385 10 0 BCAERN COC(=O)c1nc(C)ccc1-n1nccn1 ZINC000113430665 370411539 /nfs/dbraw/zinc/41/15/39/370411539.db2.gz NUZZXNSRIHUVIS-UHFFFAOYSA-N 0 0 218.216 0.757 10 0 BCAERN CO[C@@H]1C[C@@H](CO)[N@H+](Cc2nccnc2C)C1 ZINC000621727001 370480147 /nfs/dbraw/zinc/48/01/47/370480147.db2.gz OZNJWDYJPVUAQE-WDEREUQCSA-N 0 0 237.303 0.367 10 0 BCAERN [NH2+]=C(NO)c1cccc2c(=O)[nH]ccc12 ZINC000115035590 370618748 /nfs/dbraw/zinc/61/87/48/370618748.db2.gz MLRQDMUHJKEGKI-UHFFFAOYSA-N 0 0 203.201 0.832 10 0 BCAERN CO[C@H](C)C(=O)NCC[C@H]1CCCO1 ZINC000079179215 370630245 /nfs/dbraw/zinc/63/02/45/370630245.db2.gz GFHJIKDXXYCTBR-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN CC1CC(C(=O)N2CCC[C@@](O)(CO)C2)C1 ZINC000622688355 371065156 /nfs/dbraw/zinc/06/51/56/371065156.db2.gz CKNYGSWMHGDVKX-CBINBANVSA-N 0 0 227.304 0.378 10 0 BCAERN CCCNC(=O)NC[C@H]1CN(CC)CCO1 ZINC000123947524 371130020 /nfs/dbraw/zinc/13/00/20/371130020.db2.gz FOWOEQXBLZXYHV-JTQLQIEISA-N 0 0 229.324 0.416 10 0 BCAERN NNC[C@H](O)c1ccc(Br)cc1 ZINC000041256867 181516612 /nfs/dbraw/zinc/51/66/12/181516612.db2.gz OIPWLVIZVSPHLH-QMMMGPOBSA-N 0 0 231.093 0.946 10 0 BCAERN NS(=O)(=O)N=c1[nH]c2ccccc2s1 ZINC000032189756 181528976 /nfs/dbraw/zinc/52/89/76/181528976.db2.gz BMMGGOBJDGZMBV-UHFFFAOYSA-N 0 0 229.286 0.912 10 0 BCAERN [NH3+][C@@H](COc1cc(F)cc(F)c1)C(=O)[O-] ZINC000054934094 181551528 /nfs/dbraw/zinc/55/15/28/181551528.db2.gz MNQOUTIGRQHVPB-QMMMGPOBSA-N 0 0 217.171 0.756 10 0 BCAERN [NH3+][C@H](Cc1ccc(Cl)cn1)C(=O)[O-] ZINC000083283658 181625148 /nfs/dbraw/zinc/62/51/48/181625148.db2.gz KVPJWMAKACNVGD-SSDOTTSWSA-N 0 0 200.625 0.689 10 0 BCAERN [NH3+][C@@H](c1nnn[n-]1)c1ccc2c(c1)OCCO2 ZINC000019729478 181632509 /nfs/dbraw/zinc/63/25/09/181632509.db2.gz BGLVHVFMENPZEN-SECBINFHSA-N 0 0 233.231 0.019 10 0 BCAERN N[C@H]1CCC(=O)N(Cc2ccccc2F)C1=O ZINC000031992902 181638035 /nfs/dbraw/zinc/63/80/35/181638035.db2.gz BAOGSDUNSPZBON-JTQLQIEISA-N 0 0 236.246 0.802 10 0 BCAERN Nc1ccc(C(=O)Nc2ccncc2)nn1 ZINC000050700077 181702115 /nfs/dbraw/zinc/70/21/15/181702115.db2.gz JZEHFNMHXYELAV-UHFFFAOYSA-N 0 0 215.216 0.706 10 0 BCAERN Nc1ccc(F)cc1C(=O)NC[C@H](O)C1CC1 ZINC000071277043 181712412 /nfs/dbraw/zinc/71/24/12/181712412.db2.gz GPYDFMIPUUWQQS-NSHDSACASA-N 0 0 238.262 0.909 10 0 BCAERN Nc1ccc2c(c1)N(CC(=O)NC1CC1)CC2 ZINC000019875083 181730549 /nfs/dbraw/zinc/73/05/49/181730549.db2.gz QGMCNQJBFLTXPQ-UHFFFAOYSA-N 0 0 231.299 0.910 10 0 BCAERN COC1CC(C(=O)N[C@@H]2CCC[C@H](O)C2)C1 ZINC000624262826 371449025 /nfs/dbraw/zinc/44/90/25/371449025.db2.gz XUTUTQUCWDRMPX-WIFZPCQCSA-N 0 0 227.304 0.831 10 0 BCAERN Nc1cccc(CSC[C@@H](O)CO)c1 ZINC000077019295 181743276 /nfs/dbraw/zinc/74/32/76/181743276.db2.gz ZKSLBFVWLQUZPY-JTQLQIEISA-N 0 0 213.302 0.855 10 0 BCAERN Nc1cnccc1[S@@](=O)Cc1ncccn1 ZINC000054462257 181770835 /nfs/dbraw/zinc/77/08/35/181770835.db2.gz CDKBSAOHBKAFDL-MRXNPFEDSA-N 0 0 234.284 0.762 10 0 BCAERN C[C@](N)(C(N)=O)c1ccc(Br)o1 ZINC000131783019 371522638 /nfs/dbraw/zinc/52/26/38/371522638.db2.gz PWUWWPMQSGLZLY-SSDOTTSWSA-N 0 0 233.065 0.701 10 0 BCAERN Nc1ccccc1OCC(=O)NC1CC1 ZINC000021967338 181756990 /nfs/dbraw/zinc/75/69/90/181756990.db2.gz YQHCDADBEXKKAE-UHFFFAOYSA-N 0 0 206.245 0.926 10 0 BCAERN C[S@@](=O)CCNc1ccnc(Cl)n1 ZINC000131068764 371552520 /nfs/dbraw/zinc/55/25/20/371552520.db2.gz PVQMRPCWUNUMCN-ZDUSSCGKSA-N 0 0 219.697 0.920 10 0 BCAERN Nc1ccn([C@H]2S[C@H](CO)C=C2F)c(=O)n1 ZINC000029570457 181762109 /nfs/dbraw/zinc/76/21/09/181762109.db2.gz MDRPEZTWCDZFLH-XNCJUZBTSA-N 0 0 243.263 0.285 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393095621 371496204 /nfs/dbraw/zinc/49/62/04/371496204.db2.gz NLVNGIPUENZBHV-QUARPLMYSA-N 0 0 236.315 0.816 10 0 BCAERN Nc1cnn2c1ncnc2Br ZINC000082371285 181773037 /nfs/dbraw/zinc/77/30/37/181773037.db2.gz XITVIUSAZBITJT-UHFFFAOYSA-N 0 0 214.026 0.469 10 0 BCAERN C[C@]1(CN2CNCC2=O)CCCS1 ZINC000131103809 371559353 /nfs/dbraw/zinc/55/93/53/371559353.db2.gz RMUJRBJRARVQPT-SECBINFHSA-N 0 0 200.307 0.661 10 0 BCAERN Nc1csc(S(=O)(=O)N2CC[C@H](O)C2)c1 ZINC000061709067 181773784 /nfs/dbraw/zinc/77/37/84/181773784.db2.gz KMOUIDYJWHYWLM-ZETCQYMHSA-N 0 0 248.329 0.086 10 0 BCAERN C[C@@H]1C[C@H](C2N=NC(=S)N2N)CO1 ZINC000162142169 371617416 /nfs/dbraw/zinc/61/74/16/371617416.db2.gz WCUTTWVYGHYIAT-UHNVWZDZSA-N 0 0 200.267 0.173 10 0 BCAERN CC[C@H](NC(=O)C[C@@H](C)C(F)(F)F)C(N)=O ZINC000627436494 371617744 /nfs/dbraw/zinc/61/77/44/371617744.db2.gz VWZIITRNEHOCFC-RITPCOANSA-N 0 0 240.225 0.955 10 0 BCAERN Nc1nc(C(=O)N(CCO)C2CC2)cs1 ZINC000055185641 181778168 /nfs/dbraw/zinc/77/81/68/181778168.db2.gz HWHSDIKEMRKZSR-UHFFFAOYSA-N 0 0 227.289 0.322 10 0 BCAERN C[C@H]1C[C@@H](C2N=NC(=S)N2N)CO1 ZINC000162142540 371619521 /nfs/dbraw/zinc/61/95/21/371619521.db2.gz WCUTTWVYGHYIAT-CRCLSJGQSA-N 0 0 200.267 0.173 10 0 BCAERN Nc1cnn(CC(=O)Nc2cnoc2)c1 ZINC000061685076 181772087 /nfs/dbraw/zinc/77/20/87/181772087.db2.gz RBVGBDAVUYODMX-UHFFFAOYSA-N 0 0 207.193 0.092 10 0 BCAERN Nc1cnn(CC(=O)NCC2CCOCC2)c1 ZINC000104194778 181772430 /nfs/dbraw/zinc/77/24/30/181772430.db2.gz CWRDHKJPZXGYGF-UHFFFAOYSA-N 0 0 238.291 0.008 10 0 BCAERN Nc1cnn(CC(=O)N2CCCCCC2)c1 ZINC000019817322 181772488 /nfs/dbraw/zinc/77/24/88/181772488.db2.gz AYGKCGLXIJGZOS-UHFFFAOYSA-N 0 0 222.292 0.868 10 0 BCAERN CCn1ccnc1C(=O)[C@@H]1COCCN1 ZINC000226431720 371667280 /nfs/dbraw/zinc/66/72/80/371667280.db2.gz CPASIKWAOQDQQW-QMMMGPOBSA-N 0 0 209.249 0.074 10 0 BCAERN O=C(c1cncc(F)c1)[C@H]1COCCN1 ZINC000226432474 371667870 /nfs/dbraw/zinc/66/78/70/371667870.db2.gz WMJUMVQFTCYKQW-SECBINFHSA-N 0 0 210.208 0.392 10 0 BCAERN C[C@@](N)(C(N)=O)c1ccc(Br)o1 ZINC000131783241 371673722 /nfs/dbraw/zinc/67/37/22/371673722.db2.gz PWUWWPMQSGLZLY-ZETCQYMHSA-N 0 0 233.065 0.701 10 0 BCAERN CN1CCN(c2nc(=S)o[nH]2)CC1 ZINC000162277027 371644985 /nfs/dbraw/zinc/64/49/85/371644985.db2.gz XKHUYWQDSUOPLA-UHFFFAOYSA-N 0 0 200.267 0.110 10 0 BCAERN Cc1nn(C)c(S[C@@H](C)CO)c1N ZINC000162335460 371660864 /nfs/dbraw/zinc/66/08/64/371660864.db2.gz KCDHPOSVOBKPRX-YFKPBYRVSA-N 0 0 201.295 0.784 10 0 BCAERN Cc1sc([C@H]2CCS(=O)(=O)C2)nc1N ZINC000131904510 371709869 /nfs/dbraw/zinc/70/98/69/371709869.db2.gz PLVRSYXSSGPUEE-LURJTMIESA-N 0 0 232.330 0.936 10 0 BCAERN CN(c1cccc(F)c1)S(N)(=O)=O ZINC000162554261 371711621 /nfs/dbraw/zinc/71/16/21/371711621.db2.gz KYEPJAQMIWOBPU-UHFFFAOYSA-N 0 0 204.226 0.465 10 0 BCAERN O=C1CCC(N2CCCCS2(=O)=O)CC1 ZINC000162658547 371741739 /nfs/dbraw/zinc/74/17/39/371741739.db2.gz WANAJMJYHUTVRY-UHFFFAOYSA-N 0 0 231.317 0.924 10 0 BCAERN CC(C)(Br)C(=O)N1CCNC(=O)C1 ZINC000162660705 371741212 /nfs/dbraw/zinc/74/12/12/371741212.db2.gz NPVLGIUTOGCKHK-UHFFFAOYSA-N 0 0 249.108 0.118 10 0 BCAERN Nc1ncccc1C(=O)N1CCSCC1 ZINC000050209025 181801156 /nfs/dbraw/zinc/80/11/56/181801156.db2.gz RGWVUKIMQUGGIS-UHFFFAOYSA-N 0 0 223.301 0.853 10 0 BCAERN Nc1cc(NC[C@]2(O)CCOC2)sn1 ZINC000227212116 371803407 /nfs/dbraw/zinc/80/34/07/371803407.db2.gz IGCLWKORBCLCFE-MRVPVSSYSA-N 0 0 215.278 0.289 10 0 BCAERN CC(C)[C@@H]1CNC(C)(C)CS1(=O)=O ZINC000132406803 371815732 /nfs/dbraw/zinc/81/57/32/371815732.db2.gz KZXHAIQUUVBMSP-QMMMGPOBSA-N 0 0 205.323 0.808 10 0 BCAERN C[C@@H](C[S@](C)=O)Nc1nccnc1N ZINC000230101245 371848662 /nfs/dbraw/zinc/84/86/62/371848662.db2.gz HMMOSFAWOPXZSC-MDAAJZPYSA-N 0 0 214.294 0.238 10 0 BCAERN C[C@@H](CO)NC(=O)[C@@]1(C)CCCS1 ZINC000132532527 371852428 /nfs/dbraw/zinc/85/24/28/371852428.db2.gz OHJSAFCVEBZMTP-IONNQARKSA-N 0 0 203.307 0.769 10 0 BCAERN CC(C)N1C(=S)O[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000003043031 371854712 /nfs/dbraw/zinc/85/47/12/371854712.db2.gz CANKANXTIFYIQD-BQBZGAKWSA-N 0 0 235.330 0.178 10 0 BCAERN [NH3+][C@H]1[C@@H]([N-]C(=O)C(F)(F)F)[C@H]2OCCC[C@@H]12 ZINC000227453179 371866020 /nfs/dbraw/zinc/86/60/20/371866020.db2.gz SEYZQLMQKUTDBX-WNJXEPBRSA-N 0 0 238.209 0.170 10 0 BCAERN C[C@@H]1SCCN(S(=O)(=O)CCO)[C@H]1C ZINC000132590298 371867453 /nfs/dbraw/zinc/86/74/53/371867453.db2.gz LNVBLBLMWQPCRR-YUMQZZPRSA-N 0 0 239.362 0.134 10 0 BCAERN O=C(/C=C/c1ccccc1)N1C[C@@H](O)[C@@H](O)C1 ZINC000049601770 181839121 /nfs/dbraw/zinc/83/91/21/181839121.db2.gz XSJGDQTVPSRYCA-PKRZQGHMSA-N 0 0 233.267 0.264 10 0 BCAERN O=C([O-])C[C@@H]1CSCC[N@@H+]1[C@@H]1CCOC1 ZINC000227545071 371889581 /nfs/dbraw/zinc/88/95/81/371889581.db2.gz UVEAFHJORGXEGH-RKDXNWHRSA-N 0 0 231.317 0.667 10 0 BCAERN CO[C@@H]1[C@@H](O)C[C@@H]1OC1CCOCC1 ZINC000132885718 371943329 /nfs/dbraw/zinc/94/33/29/371943329.db2.gz PXYNRYINHAAJQM-LPEHRKFASA-N 0 0 202.250 0.330 10 0 BCAERN O=S1CCN(c2ccnc(F)c2)CC1 ZINC000227642196 371912907 /nfs/dbraw/zinc/91/29/07/371912907.db2.gz FNBQIZSMOUGPLY-UHFFFAOYSA-N 0 0 214.265 0.789 10 0 BCAERN O=C(/C=C/c1ccccc1)N(CCO)CCO ZINC000002034385 181839413 /nfs/dbraw/zinc/83/94/13/181839413.db2.gz SELFEGODBFAHGT-VOTSOKGWSA-N 0 0 235.283 0.513 10 0 BCAERN Cn1nnnc1Sc1ccnc(N)c1 ZINC000227673378 371920335 /nfs/dbraw/zinc/92/03/35/371920335.db2.gz BQRAAVPQDYVOEL-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN C[C@@H]1O[C@H](C(F)(F)F)C[NH2+][C@@H]1C(=O)[O-] ZINC000227696214 371921588 /nfs/dbraw/zinc/92/15/88/371921588.db2.gz HTZNQTFJBBEYIT-YUPRTTJUSA-N 0 0 213.155 0.379 10 0 BCAERN C[C@H](O)[C@@H]1CCN(C(=O)N2CCOCC2)C1 ZINC000163093385 371927150 /nfs/dbraw/zinc/92/71/50/371927150.db2.gz AGDBLTAKQVPKCQ-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN Nc1c(Cl)cccc1NC[C@@H](O)CO ZINC000163098201 371927519 /nfs/dbraw/zinc/92/75/19/371927519.db2.gz XUHHJXFPXMIULI-ZCFIWIBFSA-N 0 0 216.668 0.687 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCN2CCC[C@H]21 ZINC000228015781 371976012 /nfs/dbraw/zinc/97/60/12/371976012.db2.gz FQUCTCGKQHOTJB-GXSJLCMTSA-N 0 0 212.293 0.676 10 0 BCAERN COC1CC(C(=O)N2C[C@H](O)CC[C@@H]2C)C1 ZINC000627793455 371982941 /nfs/dbraw/zinc/98/29/41/371982941.db2.gz DCSKSEXCDXFWMW-QPBDYMMBSA-N 0 0 227.304 0.783 10 0 BCAERN CONC(=O)c1ccc(Br)nn1 ZINC000306147703 371988384 /nfs/dbraw/zinc/98/83/84/371988384.db2.gz AQWMVBUEMNNAHW-UHFFFAOYSA-N 0 0 232.037 0.530 10 0 BCAERN O[C@@H]1CC[C@H]2CN(c3ncns3)C[C@@H]12 ZINC000228092032 371990047 /nfs/dbraw/zinc/99/00/47/371990047.db2.gz ZJSRHDSTYDATBR-XLPZGREQSA-N 0 0 211.290 0.745 10 0 BCAERN CC(C)(C)OC(=O)NC1CC([NH2+]CC(=O)[O-])C1 ZINC000133159173 371998343 /nfs/dbraw/zinc/99/83/43/371998343.db2.gz GWRJTMPDWYFOMX-UHFFFAOYSA-N 0 0 244.291 0.716 10 0 BCAERN CC[C@@H]1CC[C@@H](NS(N)(=O)=O)[C@@H]1C ZINC000163214481 371953415 /nfs/dbraw/zinc/95/34/15/371953415.db2.gz OZNSJAIVWJRKSR-BWZBUEFSSA-N 0 0 206.311 0.604 10 0 BCAERN OCC1N=NC(=S)N1[C@H]1CCSC1 ZINC000231358577 372020898 /nfs/dbraw/zinc/02/08/98/372020898.db2.gz WGSIFQQNYAKOBL-YFKPBYRVSA-N 0 0 217.319 0.737 10 0 BCAERN Nc1ccc(Cl)nc1N1CC[C@H](O)C1 ZINC000228445171 372029306 /nfs/dbraw/zinc/02/93/06/372029306.db2.gz KNQHVFFFHQTSTC-LURJTMIESA-N 0 0 213.668 0.888 10 0 BCAERN CCc1ccc([C@@H]2NC(=N)NC2=O)s1 ZINC000133362698 372031095 /nfs/dbraw/zinc/03/10/95/372031095.db2.gz MRRWREUGDWFGKL-ZETCQYMHSA-N 0 0 209.274 0.796 10 0 BCAERN C[C@@H](N[C@@H]1CCC(=O)NC1=O)C(F)F ZINC000228515812 372039460 /nfs/dbraw/zinc/03/94/60/372039460.db2.gz XKZZLWYUKWACHG-RFZPGFLSSA-N 0 0 206.192 0.035 10 0 BCAERN O=C(C(F)F)N1CCSC[C@H]1CO ZINC000306631159 372048781 /nfs/dbraw/zinc/04/87/81/372048781.db2.gz LGBNGVLQHFBNEZ-RXMQYKEDSA-N 0 0 211.233 0.188 10 0 BCAERN C[C@@H]1NC(=S)N(CC(F)(F)F)C1=O ZINC000306631178 372048893 /nfs/dbraw/zinc/04/88/93/372048893.db2.gz DAPXRQHZNDIOGG-VKHMYHEASA-N 0 0 212.196 0.654 10 0 BCAERN O[C@H]1COC[C@H]1NCc1ncc(Cl)s1 ZINC000306638444 372048974 /nfs/dbraw/zinc/04/89/74/372048974.db2.gz BXQGGKCHFWEARW-RITPCOANSA-N 0 0 234.708 0.646 10 0 BCAERN CC(C)N1C(=S)N=NC1CS(C)(=O)=O ZINC000228203287 372003743 /nfs/dbraw/zinc/00/37/43/372003743.db2.gz NXQSQTZUAGGTMD-UHFFFAOYSA-N 0 0 235.334 0.692 10 0 BCAERN CNC1(C(=O)OC)C[C@@H](C)O[C@H](C)C1 ZINC000133488697 372059533 /nfs/dbraw/zinc/05/95/33/372059533.db2.gz HSKOCIMELYTQMT-HTQZYQBOSA-N 0 0 201.266 0.705 10 0 BCAERN CNC(=O)CNc1ncncc1Cl ZINC000163581337 372014532 /nfs/dbraw/zinc/01/45/32/372014532.db2.gz XFNAEDWRZNPANO-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN O=C1NCCC[C@@H]1C[C@@H](O)C(F)(F)F ZINC000133780354 372110374 /nfs/dbraw/zinc/11/03/74/372110374.db2.gz DCFCRGFNFYFFBL-PHDIDXHHSA-N 0 0 211.183 0.826 10 0 BCAERN C[C@@H](C[S@](C)=O)N1C(=S)N=NC1N ZINC000229066467 372113178 /nfs/dbraw/zinc/11/31/78/372113178.db2.gz QUYNJPAYMRAKND-MDVLYZTRSA-N 0 0 220.323 0.089 10 0 BCAERN C[C@H](C[S@@](C)=O)N1C(=S)N=NC1N ZINC000229066457 372114489 /nfs/dbraw/zinc/11/44/89/372114489.db2.gz QUYNJPAYMRAKND-HWBNMVGYSA-N 0 0 220.323 0.089 10 0 BCAERN COc1c(C)ccc(S(N)(=O)=O)c1C ZINC000307443391 372122658 /nfs/dbraw/zinc/12/26/58/372122658.db2.gz BVBZDNGOZFQSHN-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN O=c1cnccn1Cc1ccnc(Cl)n1 ZINC000307365235 372115553 /nfs/dbraw/zinc/11/55/53/372115553.db2.gz LACAXZWKGBCERG-UHFFFAOYSA-N 0 0 222.635 0.735 10 0 BCAERN O=C(c1cnns1)N1CCCC(=O)C1 ZINC000133849771 372122405 /nfs/dbraw/zinc/12/24/05/372122405.db2.gz GFTKHRDXEBYFCH-UHFFFAOYSA-N 0 0 211.246 0.343 10 0 BCAERN CC1=C(C)CN(S(=O)(=O)CCO)CC1 ZINC000306762685 372065914 /nfs/dbraw/zinc/06/59/14/372065914.db2.gz DWUNHQIBOQRWAS-UHFFFAOYSA-N 0 0 219.306 0.351 10 0 BCAERN OC1CN(c2nnc(Br)s2)C1 ZINC000307106111 372085982 /nfs/dbraw/zinc/08/59/82/372085982.db2.gz DNVNCRIVFCOYNV-UHFFFAOYSA-N 0 0 236.094 0.482 10 0 BCAERN NC(=S)c1cnn(-c2nncs2)c1 ZINC000307103079 372086957 /nfs/dbraw/zinc/08/69/57/372086957.db2.gz CYENBFCWAFHYHT-UHFFFAOYSA-N 0 0 211.275 0.358 10 0 BCAERN O=C([O-])C[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000218344794 372095812 /nfs/dbraw/zinc/09/58/12/372095812.db2.gz GKTITUDGWSGVAX-SNVBAGLBSA-N 0 0 209.245 0.612 10 0 BCAERN C[C@@H](C[S@@](C)=O)Nc1ncc(N)cn1 ZINC000228961143 372096667 /nfs/dbraw/zinc/09/66/67/372096667.db2.gz VIAVRIOUEXAEKT-DXRPGJJCSA-N 0 0 214.294 0.238 10 0 BCAERN Cn1cc([C@@H](NN)c2cncs2)cn1 ZINC000229632489 372175704 /nfs/dbraw/zinc/17/57/04/372175704.db2.gz IKJIORONNMACLY-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN COC(=O)/C=C1/CCC[C@H]1S(C)(=O)=O ZINC000133893322 372126620 /nfs/dbraw/zinc/12/66/20/372126620.db2.gz LUSIMJKMOZHNFO-NFXKFNAJSA-N 0 0 218.274 0.683 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)C(F)(F)CN ZINC000307556882 372126627 /nfs/dbraw/zinc/12/66/27/372126627.db2.gz ZJXBCCHRSQBIJU-RQJHMYQMSA-N 0 0 206.236 0.885 10 0 BCAERN CN(C)NS(=O)(=O)c1cccc(N)c1 ZINC000133909728 372129119 /nfs/dbraw/zinc/12/91/19/372129119.db2.gz RVVSVESEIISQIM-UHFFFAOYSA-N 0 0 215.278 0.024 10 0 BCAERN C[N@@H+]1CCC[C@]2(C1)N[C@H](C(=O)[O-])CCS2 ZINC000134329632 372196435 /nfs/dbraw/zinc/19/64/35/372196435.db2.gz ZFFQGQNIOATYDX-WPRPVWTQSA-N 0 0 230.333 0.588 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)C(=O)c1cnn(C)c1 ZINC000171048373 372275051 /nfs/dbraw/zinc/27/50/51/372275051.db2.gz YHDRLCCKBGUSAC-XPUUQOCRSA-N 0 0 207.233 0.127 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CN1CSCC1=O ZINC000171063880 372288347 /nfs/dbraw/zinc/28/83/47/372288347.db2.gz MSZIYSUVOXHPDR-BQBZGAKWSA-N 0 0 214.290 0.044 10 0 BCAERN O=C(CCC1CC1)N1CCO[C@H](CO)C1 ZINC000339946496 181900125 /nfs/dbraw/zinc/90/01/25/181900125.db2.gz IPDVERWUNFRALH-JTQLQIEISA-N 0 0 213.277 0.396 10 0 BCAERN O=C(CCn1cccn1)NCc1cn[nH]c1 ZINC000038006987 181950104 /nfs/dbraw/zinc/95/01/04/181950104.db2.gz PXMAXFHSJPPUOO-UHFFFAOYSA-N 0 0 219.248 0.313 10 0 BCAERN O=C(CCn1cncn1)N1CCCC[C@H]1CO ZINC000035208532 181953003 /nfs/dbraw/zinc/95/30/03/181953003.db2.gz FLDORVHFUQQLSY-JTQLQIEISA-N 0 0 238.291 0.042 10 0 BCAERN O=C(CN1C(=O)CNC1=O)c1ccccc1F ZINC000047821369 181954748 /nfs/dbraw/zinc/95/47/48/181954748.db2.gz XUYZSOYGVCCYKZ-UHFFFAOYSA-N 0 0 236.202 0.560 10 0 BCAERN O=C(CN1CCC[C@@H]1CO)c1ccccn1 ZINC000095078617 181962495 /nfs/dbraw/zinc/96/24/95/181962495.db2.gz CTSSVAYULLLSSD-SNVBAGLBSA-N 0 0 220.272 0.721 10 0 BCAERN C[C@@H](NS(=O)(=O)C[C@H]1CCOC1)C1CC1 ZINC000171954991 372840138 /nfs/dbraw/zinc/84/01/38/372840138.db2.gz VQKAIDKUHASZIP-BDAKNGLRSA-N 0 0 233.333 0.741 10 0 BCAERN NC(=O)Nc1cc(Br)c[nH]c1=O ZINC000067918828 372889047 /nfs/dbraw/zinc/88/90/47/372889047.db2.gz GNQKBOXTIHRUGC-UHFFFAOYSA-N 0 0 232.037 0.628 10 0 BCAERN O=C(C[C@H]1C=CCC1)N1CCO[C@H](CO)C1 ZINC000088093216 182023193 /nfs/dbraw/zinc/02/31/93/182023193.db2.gz GOIARZRZWIXMPF-QWRGUYRKSA-N 0 0 225.288 0.562 10 0 BCAERN COC(=O)c1cc(C)ccc1NCC(N)=O ZINC000039288923 372932123 /nfs/dbraw/zinc/93/21/23/372932123.db2.gz YYNKYNGJPLGBAT-UHFFFAOYSA-N 0 0 222.244 0.679 10 0 BCAERN O=C(C[C@H]1CCS(=O)(=O)C1)Nc1cc[nH]n1 ZINC000042414553 182030366 /nfs/dbraw/zinc/03/03/66/182030366.db2.gz FPSRDIHNDVVQTO-SSDOTTSWSA-N 0 0 243.288 0.173 10 0 BCAERN O=C(C[C@H]1CCCCC(=O)N1)N1CC[C@H](O)C1 ZINC000328632832 182025998 /nfs/dbraw/zinc/02/59/98/182025998.db2.gz AONVJGPQHLAONC-ZJUUUORDSA-N 0 0 240.303 0.869 10 0 BCAERN O=C(Cc1ccncc1)NCc1cn[nH]c1 ZINC000038007012 182055139 /nfs/dbraw/zinc/05/51/39/182055139.db2.gz KSYAOKDXGDZNMF-UHFFFAOYSA-N 0 0 216.244 0.664 10 0 BCAERN O=C(Cc1nc(-c2ccccn2)n[nH]1)NC1CC1 ZINC000032607156 182060488 /nfs/dbraw/zinc/06/04/88/182060488.db2.gz ASYVTZHLYOXUIO-UHFFFAOYSA-N 0 0 243.270 0.688 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1cncc(Br)c1 ZINC000039928005 373061491 /nfs/dbraw/zinc/06/14/91/373061491.db2.gz QXNMSIRFPRIKIS-ZCFIWIBFSA-N 0 0 231.049 0.929 10 0 BCAERN O=C(c1cc[nH]c1)N1CC[C@@H](N2CCOCC2)C1 ZINC000172749218 373062901 /nfs/dbraw/zinc/06/29/01/373062901.db2.gz FGSVWSJHGLWQMU-GFCCVEGCSA-N 0 0 249.314 0.561 10 0 BCAERN CCN(C)C(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000632632224 373046015 /nfs/dbraw/zinc/04/60/15/373046015.db2.gz RWEQPUSADLFYIG-JTQLQIEISA-N 0 0 229.324 0.321 10 0 BCAERN O=C(Cc1cncs1)N1CC(O)(C2CC2)C1 ZINC000330083196 182060310 /nfs/dbraw/zinc/06/03/10/182060310.db2.gz KQDPXKPRGYQAES-UHFFFAOYSA-N 0 0 238.312 0.669 10 0 BCAERN O=C(Cn1cc(F)c(=O)[nH]c1=O)c1ccccc1 ZINC000070154479 182066184 /nfs/dbraw/zinc/06/61/84/182066184.db2.gz DUZIDSAQMUWVCG-UHFFFAOYSA-N 0 0 248.213 0.559 10 0 BCAERN NS(=O)(=O)c1cncc2ccccc21 ZINC000068983444 373101903 /nfs/dbraw/zinc/10/19/03/373101903.db2.gz VSCHHDRTWHPIOV-UHFFFAOYSA-N 0 0 208.242 0.882 10 0 BCAERN O=C(Cn1ccccc1=O)NC1CCOCC1 ZINC000079021813 182067739 /nfs/dbraw/zinc/06/77/39/182067739.db2.gz DLABWHNEEQJVAB-UHFFFAOYSA-N 0 0 236.271 0.144 10 0 BCAERN CCn1nccc1C(=O)c1ncccn1 ZINC000069024149 373108046 /nfs/dbraw/zinc/10/80/46/373108046.db2.gz NFDKGKDCOOQJHU-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN O=C(Cn1cccn1)N[C@@H]1CCCC[C@@H]1O ZINC000052001472 182069662 /nfs/dbraw/zinc/06/96/62/182069662.db2.gz YUNYDBVZVHCFKT-ZJUUUORDSA-N 0 0 223.276 0.303 10 0 BCAERN [NH3+][C@@H]1C[C@H](S(=O)(=O)[O-])[C@@H]2CCCC[C@@H]2[C@H]1O ZINC000245224570 373196550 /nfs/dbraw/zinc/19/65/50/373196550.db2.gz YXCMEZXASDZXGG-MQIGXGKASA-N 0 0 249.332 0.141 10 0 BCAERN O=C(N1CCC[C@H]1CCO)N1CCOCC1 ZINC000303741643 182082286 /nfs/dbraw/zinc/08/22/86/182082286.db2.gz JFFSZHVJDMTDMC-JTQLQIEISA-N 0 0 228.292 0.285 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@H](O)CC1 ZINC000336159135 182082625 /nfs/dbraw/zinc/08/26/25/182082625.db2.gz GEQNCRUIYMUIJH-JTQLQIEISA-N 0 0 228.292 0.285 10 0 BCAERN O=C(N1C[C@@H](O)[C@H](O)C1)N1CCc2ccccc21 ZINC000278124679 182083138 /nfs/dbraw/zinc/08/31/38/182083138.db2.gz RXSDCZWTUMWWCN-VXGBXAGGSA-N 0 0 248.282 0.207 10 0 BCAERN NC(=O)N[C@@H](C(N)=S)C1CCCCC1 ZINC000040362262 373207641 /nfs/dbraw/zinc/20/76/41/373207641.db2.gz JGOWDYCRFNFPKL-SSDOTTSWSA-N 0 0 215.322 0.890 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2nocc2C)C1 ZINC000632964731 373234252 /nfs/dbraw/zinc/23/42/52/373234252.db2.gz IXDCKTDICRLZPT-IUCAKERBSA-N 0 0 240.259 0.205 10 0 BCAERN O=C(NC1CC1)C(=O)N[C@@H]1COc2ccccc21 ZINC000115350418 182094446 /nfs/dbraw/zinc/09/44/46/182094446.db2.gz KURPPLIHJUDDQZ-SNVBAGLBSA-N 0 0 246.266 0.515 10 0 BCAERN O=C(NC1(CO)CCCCC1)[C@@H]1COCCO1 ZINC000053074978 182091040 /nfs/dbraw/zinc/09/10/40/182091040.db2.gz ZQXJWDOVFATPDZ-JTQLQIEISA-N 0 0 243.303 0.213 10 0 BCAERN O=C(NC1CC1)c1nnn(-c2ccc(F)cc2)n1 ZINC000075163584 182101734 /nfs/dbraw/zinc/10/17/34/182101734.db2.gz HYZDHLAFVAOJPP-UHFFFAOYSA-N 0 0 247.233 0.694 10 0 BCAERN CCOC(=O)[C@H](C)CNC(=O)[C@@H](C)COC ZINC000175185950 205567051 /nfs/dbraw/zinc/56/70/51/205567051.db2.gz JFCGSVAWSQDERR-BDAKNGLRSA-N 0 0 231.292 0.584 10 0 BCAERN C[C@@H](C(N)=O)n1cc(Br)c(N)n1 ZINC000040516195 373419097 /nfs/dbraw/zinc/41/90/97/373419097.db2.gz UDEPEONPRVENBJ-VKHMYHEASA-N 0 0 233.069 0.274 10 0 BCAERN N[C@](C(=O)[O-])([C@H]1CCCC[NH2+]1)C(F)(F)F ZINC000069548594 373449285 /nfs/dbraw/zinc/44/92/85/373449285.db2.gz DIJSVONTYUGKSS-VDTYLAMSSA-N 0 0 226.198 0.473 10 0 BCAERN O=C(NCC1CC1)N[C@@H]1CCc2ncnn2C1 ZINC000171866950 182138122 /nfs/dbraw/zinc/13/81/22/182138122.db2.gz PCZSMGMRMXNCFB-SECBINFHSA-N 0 0 235.291 0.302 10 0 BCAERN O=C(NCC1CC1)N[C@H]1CCc2ncnn2C1 ZINC000171866952 182138831 /nfs/dbraw/zinc/13/88/31/182138831.db2.gz PCZSMGMRMXNCFB-VIFPVBQESA-N 0 0 235.291 0.302 10 0 BCAERN Cc1nn(CCS(C)(=O)=O)c(N)c1Cl ZINC000069684188 373594365 /nfs/dbraw/zinc/59/43/65/373594365.db2.gz GHYABCZGDHUVJR-UHFFFAOYSA-N 0 0 237.712 0.472 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C)[C@H]1CN ZINC000069727085 373657595 /nfs/dbraw/zinc/65/75/95/373657595.db2.gz VKNSJFMNGFUPPC-HRDYMLBCSA-N 0 0 200.282 0.519 10 0 BCAERN CCc1nnc(CN2[C@H](C)COC[C@@H]2C)n1C ZINC000172667853 205684745 /nfs/dbraw/zinc/68/47/45/205684745.db2.gz IJAMUEBBQULCMI-AOOOYVTPSA-N 0 0 238.335 0.987 10 0 BCAERN O=C(c1ccnc(Cl)c1)N1CCNC1=O ZINC000040690712 373601550 /nfs/dbraw/zinc/60/15/50/373601550.db2.gz SOFSKTKOEYJHGT-UHFFFAOYSA-N 0 0 225.635 0.900 10 0 BCAERN CCOC(C)(C)C(=O)NC1CC(CO)C1 ZINC000633654727 373664424 /nfs/dbraw/zinc/66/44/24/373664424.db2.gz UAQSYUCEXWLDJA-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN CC(C)NC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759653 373718653 /nfs/dbraw/zinc/71/86/53/373718653.db2.gz SMUXWQYOKNRSDS-UHFFFAOYSA-N 0 0 216.672 0.643 10 0 BCAERN O=C(NCCCO)[C@H]1CNc2ccccc2O1 ZINC000036984155 182171210 /nfs/dbraw/zinc/17/12/10/182171210.db2.gz DWWQNPJPUNCEJV-LLVKDONJSA-N 0 0 236.271 0.358 10 0 BCAERN O=C(N[C@H]1CCCC12CC2)[C@H]1CNC(=O)C1 ZINC000633767914 373733989 /nfs/dbraw/zinc/73/39/89/373733989.db2.gz FSCLEDUIJFGCBB-BDAKNGLRSA-N 0 0 222.288 0.571 10 0 BCAERN O=C(N[C@@H]1CCCC12CC2)[C@@H]1CNC(=O)C1 ZINC000633767916 373734074 /nfs/dbraw/zinc/73/40/74/373734074.db2.gz FSCLEDUIJFGCBB-DTWKUNHWSA-N 0 0 222.288 0.571 10 0 BCAERN CCCCNC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000343278040 168850471 /nfs/dbraw/zinc/85/04/71/168850471.db2.gz SSABWUVVQGEHHW-ZJUUUORDSA-N 0 0 230.308 0.578 10 0 BCAERN Cc1cc(C(=O)N2CC[C@@H](O)C[C@H]2C)[nH]n1 ZINC000633869253 373826735 /nfs/dbraw/zinc/82/67/35/373826735.db2.gz PUNHBVIDUHJEOS-RKDXNWHRSA-N 0 0 223.276 0.704 10 0 BCAERN O=C(NCCO)c1ccc(O)cc1Cl ZINC000034133840 182193045 /nfs/dbraw/zinc/19/30/45/182193045.db2.gz IGPAITZZDCRZSM-UHFFFAOYSA-N 0 0 215.636 0.768 10 0 BCAERN CCCCNC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000040167512 168852651 /nfs/dbraw/zinc/85/26/51/168852651.db2.gz DRCDELRVEBVPQT-QMMMGPOBSA-N 0 0 232.305 0.396 10 0 BCAERN CC[C@@]1(C)C[C@@](O)(C(=O)OC)CCO1 ZINC000069898253 373973879 /nfs/dbraw/zinc/97/38/79/373973879.db2.gz JFMOIFULJAZGCA-VHSXEESVSA-N 0 0 202.250 0.870 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1ccncn1 ZINC000275156379 182225493 /nfs/dbraw/zinc/22/54/93/182225493.db2.gz OYNHEEOWFPBLQM-ONGXEEELSA-N 0 0 235.287 0.758 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCCC1=O ZINC000041040178 374098864 /nfs/dbraw/zinc/09/88/64/374098864.db2.gz JNUXFCPVSQIXMG-UHFFFAOYSA-N 0 0 208.192 0.983 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1c[nH]cn1 ZINC000069948967 374100487 /nfs/dbraw/zinc/10/04/87/374100487.db2.gz GNTBZIUAWYFZNU-NTSWFWBYSA-N 0 0 201.251 0.096 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C(C)(C)C)C[C@H]1C ZINC000174327359 374180383 /nfs/dbraw/zinc/18/03/83/374180383.db2.gz ANLOKKRWDZPCSY-GHMZBOCLSA-N 0 0 242.363 0.946 10 0 BCAERN C[C@@](O)(C[N@@H+]1CCCC1(C)C)C(=O)[O-] ZINC000070714706 374182613 /nfs/dbraw/zinc/18/26/13/374182613.db2.gz LZBYDXFTOISQKC-SNVBAGLBSA-N 0 0 201.266 0.696 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)c1ccncn1 ZINC000275201752 182241683 /nfs/dbraw/zinc/24/16/83/182241683.db2.gz YRPNEGGOLUFEJH-SCZZXKLOSA-N 0 0 221.260 0.367 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1cccnc1 ZINC000084227299 182242182 /nfs/dbraw/zinc/24/21/82/182242182.db2.gz NUBVHWVTTMRCJF-MWLCHTKSSA-N 0 0 220.272 0.972 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccc(=O)[nH]c1 ZINC000089151554 182242226 /nfs/dbraw/zinc/24/22/26/182242226.db2.gz JNVPFNRNZYHILI-PSASIEDQSA-N 0 0 236.271 0.266 10 0 BCAERN C[C@@H](NC(=S)NN)c1nccs1 ZINC000070734154 374183791 /nfs/dbraw/zinc/18/37/91/374183791.db2.gz XQQVHANIUOLGKW-SCSAIBSYSA-N 0 0 202.308 0.542 10 0 BCAERN Cn1cc(Cn2c(N)n[nH]c2=S)cn1 ZINC000070883239 374224647 /nfs/dbraw/zinc/22/46/47/374224647.db2.gz XZBWFWFANPWNRJ-UHFFFAOYSA-N 0 0 210.266 0.305 10 0 BCAERN CC(=O)[C@@H]1CCCCN1S(=O)(=O)C1CC1 ZINC000070909084 374228243 /nfs/dbraw/zinc/22/82/43/374228243.db2.gz VTVVYZWGEKAYQP-JTQLQIEISA-N 0 0 231.317 0.922 10 0 BCAERN C[C@H]1CC[C@@](C(=O)[O-])([NH+]2CCOCC2)C1 ZINC000070766080 374189393 /nfs/dbraw/zinc/18/93/93/374189393.db2.gz DLLHGNKMIBKBTR-GXSJLCMTSA-N 0 0 213.277 0.962 10 0 BCAERN CN(c1ncc(N)cc1C(N)=O)C1CC1 ZINC000042138908 374250786 /nfs/dbraw/zinc/25/07/86/374250786.db2.gz OVEXMQXISKEVOL-UHFFFAOYSA-N 0 0 206.249 0.361 10 0 BCAERN CNC(=O)COc1ccc(CO)c(OC)c1 ZINC000143905925 374258384 /nfs/dbraw/zinc/25/83/84/374258384.db2.gz HVIJYJLEKRXBDG-UHFFFAOYSA-N 0 0 225.244 0.312 10 0 BCAERN Cc1c(S(N)(=O)=O)cnn1C(C)C ZINC000042356316 374266147 /nfs/dbraw/zinc/26/61/47/374266147.db2.gz ZFLSOGJZVHMMAV-UHFFFAOYSA-N 0 0 203.267 0.420 10 0 BCAERN Nc1ccn(CCn2ccsc2=O)n1 ZINC000070946141 374234366 /nfs/dbraw/zinc/23/43/66/374234366.db2.gz NUMPJUQJECUFIH-UHFFFAOYSA-N 0 0 210.262 0.389 10 0 BCAERN Cn1cnnc1CCn1cc[nH]c1=S ZINC000070961040 374235559 /nfs/dbraw/zinc/23/55/59/374235559.db2.gz FIFSFBYGLUTZGF-UHFFFAOYSA-N 0 0 209.278 0.917 10 0 BCAERN O=S1(=O)CC[C@@H](C[C@@H](O)C2CC2)C1 ZINC000071007660 374240935 /nfs/dbraw/zinc/24/09/35/374240935.db2.gz JRRWLEIHBBFYHR-IONNQARKSA-N 0 0 204.291 0.582 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2CC2)C[C@H]1C ZINC000246700219 374288248 /nfs/dbraw/zinc/28/82/48/374288248.db2.gz JXZSVPFEVPZUNK-ZJUUUORDSA-N 0 0 226.320 0.310 10 0 BCAERN O=C(NCc1cn[nH]c1)c1cnsn1 ZINC000038007000 182270002 /nfs/dbraw/zinc/27/00/02/182270002.db2.gz WQJYDQASYMVLIH-UHFFFAOYSA-N 0 0 209.234 0.191 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1c[nH]c(=S)[nH]1 ZINC000187197608 182293919 /nfs/dbraw/zinc/29/39/19/182293919.db2.gz MEMCOCFSJPBFTO-SVRRBLITSA-N 0 0 241.316 0.732 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cncc(O)c1 ZINC000104424048 182298622 /nfs/dbraw/zinc/29/86/22/182298622.db2.gz MEZZNGKLWLDVJW-ZJUUUORDSA-N 0 0 236.271 0.821 10 0 BCAERN O=C(N[C@H]1CC12CCCCC2)[C@H]1COCCN1 ZINC000335651113 182325948 /nfs/dbraw/zinc/32/59/48/182325948.db2.gz ZBCHRQJFBDWFIX-MNOVXSKESA-N 0 0 238.331 0.814 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1cnc[nH]1 ZINC000230184530 182328078 /nfs/dbraw/zinc/32/80/78/182328078.db2.gz KRRCHUHQWBRJEQ-IUCAKERBSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(=O)oc1 ZINC000051990493 182328598 /nfs/dbraw/zinc/32/85/98/182328598.db2.gz NUIAJNHWWYWZBR-UWVGGRQHSA-N 0 0 237.255 0.673 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1cn[nH]c1 ZINC000179218346 182328633 /nfs/dbraw/zinc/32/86/33/182328633.db2.gz XYCXKNAVINCWTH-SCZZXKLOSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1O)c1ccnnc1 ZINC000158884676 182329230 /nfs/dbraw/zinc/32/92/30/182329230.db2.gz YPTPETFNOSJWFL-VHSXEESVSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@H]1CCOC1)N1CC[C@H](CCO)C1 ZINC000124581090 182337357 /nfs/dbraw/zinc/33/73/57/182337357.db2.gz MXHOCVRGEKSVGT-ZJUUUORDSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(Nc1ccccc1CO)[C@@H]1COCCO1 ZINC000049362466 182377921 /nfs/dbraw/zinc/37/79/21/182377921.db2.gz SDECUTSJNQLGQV-NSHDSACASA-N 0 0 237.255 0.533 10 0 BCAERN O=C([O-])CC[NH2+]CC(=O)c1cccnc1 ZINC000005770173 182446658 /nfs/dbraw/zinc/44/66/58/182446658.db2.gz NKLDHGQTRVXIDG-UHFFFAOYSA-N 0 0 208.217 0.329 10 0 BCAERN O=C([O-])C[NH2+]CCN1CCCCCC1 ZINC000049474875 182466060 /nfs/dbraw/zinc/46/60/60/182466060.db2.gz NICNOHFRZLBFES-UHFFFAOYSA-N 0 0 200.282 0.537 10 0 BCAERN O=C([O-])[C@@H]([NH2+]C[C@@H]1CCCO1)C1CCOCC1 ZINC000052179111 182502798 /nfs/dbraw/zinc/50/27/98/182502798.db2.gz ZYULSIGRGRNRSU-QWRGUYRKSA-N 0 0 243.303 0.635 10 0 BCAERN O=C([O-])[C@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000062750036 182533703 /nfs/dbraw/zinc/53/37/03/182533703.db2.gz XTOYOXCNQDVJJA-UWVGGRQHSA-N 0 0 213.277 0.962 10 0 BCAERN O=C([O-])[C@H]1CCS[C@@H](C2CCOCC2)[NH2+]1 ZINC000052175671 182539496 /nfs/dbraw/zinc/53/94/96/182539496.db2.gz BBQYQJOXJWZPLZ-BDAKNGLRSA-N 0 0 231.317 0.919 10 0 BCAERN O=C([O-])c1cn(CC[NH+]2CCCCC2)nn1 ZINC000020596790 182587163 /nfs/dbraw/zinc/58/71/63/182587163.db2.gz SWGBMFTZVDPIKG-UHFFFAOYSA-N 0 0 224.264 0.462 10 0 BCAERN O=C(c1ccon1)N1CCC[C@H](CO)C1 ZINC000044586915 182694438 /nfs/dbraw/zinc/69/44/38/182694438.db2.gz STXKZTHEGFCIML-QMMMGPOBSA-N 0 0 210.233 0.519 10 0 BCAERN O=C(NCc1cccc(O)c1)[C@H]1CNC(=O)C1 ZINC000299438345 182773549 /nfs/dbraw/zinc/77/35/49/182773549.db2.gz ZOCONUHQYGKIMI-SECBINFHSA-N 0 0 234.255 0.145 10 0 BCAERN O=C1Cc2ccccc2C(=O)N1CCO ZINC000035650078 182788774 /nfs/dbraw/zinc/78/87/74/182788774.db2.gz ZCGSPLOVAPHOOQ-UHFFFAOYSA-N 0 0 205.213 0.204 10 0 BCAERN O=C(NCC(F)(F)C(F)F)[C@@H]1CNC(=O)C1 ZINC000191383563 182781579 /nfs/dbraw/zinc/78/15/79/182781579.db2.gz BKTZBLFUMAXSHN-BYPYZUCNSA-N 0 0 242.172 0.139 10 0 BCAERN O=C1C[C@H](Nc2cccc(F)c2)C(=O)N1 ZINC000036853427 182784465 /nfs/dbraw/zinc/78/44/65/182784465.db2.gz DKEIULVMVNDJQB-QMMMGPOBSA-N 0 0 208.192 0.653 10 0 BCAERN O=C1NCN[C@@]12CCCc1ccccc12 ZINC000026488829 182809004 /nfs/dbraw/zinc/80/90/04/182809004.db2.gz FPMDCVXDJSKWCR-GFCCVEGCSA-N 0 0 202.257 0.895 10 0 BCAERN CCOC(=O)[C@H](O)c1c(Cl)cnn1C ZINC000076163172 170278054 /nfs/dbraw/zinc/27/80/54/170278054.db2.gz DLIYMPUKVWTRCL-SSDOTTSWSA-N 0 0 218.640 0.670 10 0 BCAERN O=C1NCCC[C@@H]1Nc1ccnc(Cl)n1 ZINC000051850363 182800392 /nfs/dbraw/zinc/80/03/92/182800392.db2.gz YCSBJVAGKNMOQZ-LURJTMIESA-N 0 0 226.667 0.821 10 0 BCAERN O=C1c2cccnc2C(=O)N1[C@H]1CCCC[C@H]1O ZINC000052007484 182847308 /nfs/dbraw/zinc/84/73/08/182847308.db2.gz BQWPHZJYUKQXPI-VHSXEESVSA-N 0 0 246.266 0.981 10 0 BCAERN O=C1O[C@H](NCCO)C(Cl)=C1Cl ZINC000064499398 182837424 /nfs/dbraw/zinc/83/74/24/182837424.db2.gz LQBJIJLRWSEEFN-YFKPBYRVSA-N 0 0 212.032 0.140 10 0 BCAERN CCCCOCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178726355 134310544 /nfs/dbraw/zinc/31/05/44/134310544.db2.gz YLLFEVCJUQIOAQ-LLVKDONJSA-N 0 0 244.335 0.690 10 0 BCAERN O=c1[nH]c2cc(NC3COC3)ccc2o1 ZINC000076640138 182973733 /nfs/dbraw/zinc/97/37/33/182973733.db2.gz QYSOLSIVDFIEBU-UHFFFAOYSA-N 0 0 206.201 0.932 10 0 BCAERN O=c1c2cccnc2ccn1C[C@@H]1COCCO1 ZINC000095370686 182989088 /nfs/dbraw/zinc/98/90/88/182989088.db2.gz HGRVJJVQQVCQBU-SNVBAGLBSA-N 0 0 246.266 0.812 10 0 BCAERN O=c1ccn(Cc2ccc(F)cc2)c(=O)[nH]1 ZINC000104285975 183003668 /nfs/dbraw/zinc/00/36/68/183003668.db2.gz NJYOPKMRZSVXHX-UHFFFAOYSA-N 0 0 220.203 0.724 10 0 BCAERN O=c1ccnc2sc(NCC3CC3)nn21 ZINC000301071746 183004890 /nfs/dbraw/zinc/00/48/90/183004890.db2.gz AMUOHYXPPNHBBY-UHFFFAOYSA-N 0 0 222.273 0.973 10 0 BCAERN O=c1ccnc2sc(NC3CC3)nn21 ZINC000301109610 183005815 /nfs/dbraw/zinc/00/58/15/183005815.db2.gz SXQRNWQUDJTFFG-UHFFFAOYSA-N 0 0 208.246 0.725 10 0 BCAERN O=c1cnn(CC2CCCCC2)c(=O)[n-]1 ZINC000206115061 183008499 /nfs/dbraw/zinc/00/84/99/183008499.db2.gz WDOHNNRONPOZDL-UHFFFAOYSA-N 0 0 209.249 0.512 10 0 BCAERN O=c1n2n(c(=O)n1-c1ccc(F)cc1)CCCC2 ZINC000006093416 183008630 /nfs/dbraw/zinc/00/86/30/183008630.db2.gz WVFPYZABGAACBR-UHFFFAOYSA-N 0 0 249.245 0.734 10 0 BCAERN O=C1NCCC[C@H]1Nc1cncc2nncn21 ZINC000330266554 183026158 /nfs/dbraw/zinc/02/61/58/183026158.db2.gz AFQRMEYEZICIGU-SSDOTTSWSA-N 0 0 232.247 0.655 10 0 BCAERN OCCCNc1nc(Cl)nc(Cl)n1 ZINC000061518196 183060401 /nfs/dbraw/zinc/06/04/01/183060401.db2.gz GIXZRCZEZPOECW-UHFFFAOYSA-N 0 0 223.063 0.973 10 0 BCAERN OCCCn1cnc2c1ncnc2Cl ZINC000026461828 183065101 /nfs/dbraw/zinc/06/51/01/183065101.db2.gz SMMGACGJCJGXHJ-UHFFFAOYSA-N 0 0 212.640 0.862 10 0 BCAERN OCC[C@H](O)[C@@H]1COc2ccccc2O1 ZINC000095078865 183097360 /nfs/dbraw/zinc/09/73/60/183097360.db2.gz SAFKLHDTRITDAH-KWQFWETISA-N 0 0 210.229 0.570 10 0 BCAERN OCCOc1ccc(CNc2nn[nH]n2)cc1 ZINC000026482033 183088458 /nfs/dbraw/zinc/08/84/58/183088458.db2.gz NBWNHAGNLLZPTA-UHFFFAOYSA-N 0 0 235.247 0.183 10 0 BCAERN OCCOc1cncc(NCC(F)F)n1 ZINC000133050307 183088511 /nfs/dbraw/zinc/08/85/11/183088511.db2.gz GJUBKCAPAAOSNV-UHFFFAOYSA-N 0 0 219.191 0.525 10 0 BCAERN OCC[C@@H](O)[C@H]1COc2ccccc2O1 ZINC000095078863 183091182 /nfs/dbraw/zinc/09/11/82/183091182.db2.gz SAFKLHDTRITDAH-LDYMZIIASA-N 0 0 210.229 0.570 10 0 BCAERN OC[C@@H](O)CNc1ccc(F)cc1F ZINC000037880586 183111754 /nfs/dbraw/zinc/11/17/54/183111754.db2.gz XOVWHBVLWHKYLU-ZETCQYMHSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H](O)CSCc1cn2ccccc2n1 ZINC000086660412 183113457 /nfs/dbraw/zinc/11/34/57/183113457.db2.gz RYUFOSBBIMLACC-SNVBAGLBSA-N 0 0 238.312 0.921 10 0 BCAERN OC[C@@H](O)CNc1ccc2c(c1)OCO2 ZINC000037882720 183110848 /nfs/dbraw/zinc/11/08/48/183110848.db2.gz BKWKANGZBSOQSB-QMMMGPOBSA-N 0 0 211.217 0.180 10 0 BCAERN OC[C@@H](O)CNc1cc(F)c(F)cc1F ZINC000061094036 183111194 /nfs/dbraw/zinc/11/11/94/183111194.db2.gz YPGFWAFZEXJIAP-YFKPBYRVSA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@H](O)COC(C(F)(F)F)C(F)(F)F ZINC000098210565 183143915 /nfs/dbraw/zinc/14/39/15/183143915.db2.gz XKQDDTMWTVFHNI-VKHMYHEASA-N 0 0 242.115 0.849 10 0 BCAERN OC[C@@H]1CC[C@H](n2cnc3c2ncnc3F)O1 ZINC000003798913 183125992 /nfs/dbraw/zinc/12/59/92/183125992.db2.gz SZWXQUMUPFALSF-NKWVEPMBSA-N 0 0 238.222 0.635 10 0 BCAERN CCCCc1nnc2sc(CN)nn12 ZINC000020272947 169028608 /nfs/dbraw/zinc/02/86/08/169028608.db2.gz OQMWQHDFWURFCW-UHFFFAOYSA-N 0 0 211.294 0.987 10 0 BCAERN CCCCn1c(=O)c2nc[nH]c2n(C)c1=O ZINC000001537141 169032932 /nfs/dbraw/zinc/03/29/32/169032932.db2.gz GDRIWEXJHHARCU-UHFFFAOYSA-N 0 0 222.248 0.223 10 0 in-vivo BCAERN OC[C@H]1CN(CCc2cccnc2)CCO1 ZINC000086831665 183155699 /nfs/dbraw/zinc/15/56/99/183155699.db2.gz QHCWNLLXKZYAFP-GFCCVEGCSA-N 0 0 222.288 0.317 10 0 BCAERN O[C@@H](CNc1ccc2nnnn2n1)C1CCCC1 ZINC000301260271 183181611 /nfs/dbraw/zinc/18/16/11/183181611.db2.gz CTSXMAIAVZIZEJ-VIFPVBQESA-N 0 0 248.290 0.482 10 0 BCAERN CCCN(C(=O)c1nc(N)n[nH]1)C1CC1 ZINC000055164706 169049559 /nfs/dbraw/zinc/04/95/59/169049559.db2.gz MVIIPSGOSNFCNJ-UHFFFAOYSA-N 0 0 209.253 0.402 10 0 BCAERN OCc1ccc(OCC(F)(F)F)nn1 ZINC000040882753 183166124 /nfs/dbraw/zinc/16/61/24/183166124.db2.gz POIGGUVQCJRAJY-UHFFFAOYSA-N 0 0 208.139 0.910 10 0 BCAERN OCc1cn2nc(NC3CC3)ccc2n1 ZINC000033359451 183169285 /nfs/dbraw/zinc/16/92/85/183169285.db2.gz FLFNFVARYJGOKR-UHFFFAOYSA-N 0 0 204.233 0.796 10 0 BCAERN OCc1cncc(C2(O)CCOCC2)c1 ZINC000034502996 183171025 /nfs/dbraw/zinc/17/10/25/183171025.db2.gz DTVRCWMVMYQMNW-UHFFFAOYSA-N 0 0 209.245 0.572 10 0 BCAERN O[C@@H]1C=CC=C(I)[C@@H]1O ZINC000098043882 183186749 /nfs/dbraw/zinc/18/67/49/183186749.db2.gz PGCYZXIWKRRLCW-RITPCOANSA-N 0 0 238.024 0.597 10 0 BCAERN CCCN(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471565 169085218 /nfs/dbraw/zinc/08/52/18/169085218.db2.gz RYRVMYKZLYAVGQ-UHFFFAOYSA-N 0 0 218.282 0.022 10 0 BCAERN CCC[N@@H+](CC(=O)N(C)C)C/C(C)=C/C(=O)[O-] ZINC000104271983 169093090 /nfs/dbraw/zinc/09/30/90/169093090.db2.gz ZGKPKCACQQCDNX-JXMROGBWSA-N 0 0 242.319 0.818 10 0 BCAERN O[C@@]1(c2cn[nH]n2)CCN(CC(F)(F)F)C1 ZINC000284882622 183217434 /nfs/dbraw/zinc/21/74/34/183217434.db2.gz SMZHYNDKMUWOPM-ZETCQYMHSA-N 0 0 236.197 0.260 10 0 BCAERN O[C@H]1CCC[C@@H]1N1CCn2ccnc2C1 ZINC000062255194 183237221 /nfs/dbraw/zinc/23/72/21/183237221.db2.gz HLQAPFLFEQGFEG-UWVGGRQHSA-N 0 0 207.277 0.612 10 0 BCAERN O[C@H]1CCC[C@H]1CNc1ncnc2n[nH]cc21 ZINC000266258954 183237763 /nfs/dbraw/zinc/23/77/63/183237763.db2.gz ORIBSHBABZNGSG-CBAPKCEASA-N 0 0 233.275 0.926 10 0 BCAERN CCC[NH+]1CCC(N2C(=O)[N-]C(=O)C2=O)CC1 ZINC000049559590 169186388 /nfs/dbraw/zinc/18/63/88/169186388.db2.gz IGNHQZSGNAFMNP-UHFFFAOYSA-N 0 0 239.275 0.780 10 0 BCAERN CCC[NH+]1CCC(NC(=O)NCC(=O)[O-])CC1 ZINC000049560810 169188726 /nfs/dbraw/zinc/18/87/26/169188726.db2.gz URIPWMABDSWKBK-UHFFFAOYSA-N 0 0 243.307 0.245 10 0 BCAERN c1c[nH]c(CN2CCC[C@@H](n3cncn3)C2)n1 ZINC000111229511 183324603 /nfs/dbraw/zinc/32/46/03/183324603.db2.gz NSTQHDFDDPACOS-SNVBAGLBSA-N 0 0 232.291 0.838 10 0 BCAERN CCCN1CCCN(c2ncns2)CC1=O ZINC000302782377 169194775 /nfs/dbraw/zinc/19/47/75/169194775.db2.gz SLXUWCGWAUDSDH-UHFFFAOYSA-N 0 0 240.332 0.987 10 0 BCAERN CCC[NH+]1CCN(C(=O)/C=C\C(=O)[O-])CC1 ZINC000096879057 169202005 /nfs/dbraw/zinc/20/20/05/169202005.db2.gz DQCPGFQRSITIKX-ARJAWSKDSA-N 0 0 226.276 0.181 10 0 BCAERN O=c1[n-]oc(O)c1[C@@H]1CSCC[NH2+]1 ZINC000105682900 183310190 /nfs/dbraw/zinc/31/01/90/183310190.db2.gz RIDWNSYEASNJBQ-BYPYZUCNSA-N 0 0 202.235 0.463 10 0 BCAERN CCCNC(=O)CNC(=O)c1cccc(C)c1N ZINC000035141304 169226465 /nfs/dbraw/zinc/22/64/65/169226465.db2.gz LESFULACMSYGOP-UHFFFAOYSA-N 0 0 249.314 0.833 10 0 BCAERN CCCNC(=O)CNCc1ccccn1 ZINC000020054009 169226884 /nfs/dbraw/zinc/22/68/84/169226884.db2.gz VIBOLSAVSNCUPI-UHFFFAOYSA-N 0 0 207.277 0.697 10 0 BCAERN CCCNC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000343276304 169235569 /nfs/dbraw/zinc/23/55/69/169235569.db2.gz NTHGISQRBZVHBP-DTWKUNHWSA-N 0 0 216.281 0.188 10 0 BCAERN CCCNC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000045861445 169237361 /nfs/dbraw/zinc/23/73/61/169237361.db2.gz CWIVNOMZUBZHBG-MRVPVSSYSA-N 0 0 234.321 0.130 10 0 BCAERN c1ccc(-c2nnc3n2NCCN3)cc1 ZINC000072416660 183384976 /nfs/dbraw/zinc/38/49/76/183384976.db2.gz IPOPHJZJVJRCLT-UHFFFAOYSA-N 0 0 201.233 0.914 10 0 BCAERN CCCN[C@@H](CO[C@H]1CCOC1)C(=O)OCC ZINC000104110712 169279475 /nfs/dbraw/zinc/27/94/75/169279475.db2.gz JGCHERSCFCGWIV-QWRGUYRKSA-N 0 0 245.319 0.723 10 0 BCAERN CCCOCC(=O)N1CC(n2cccn2)C1 ZINC000368960743 169302620 /nfs/dbraw/zinc/30/26/20/169302620.db2.gz QVQSWXBVDPBGSX-UHFFFAOYSA-N 0 0 223.276 0.693 10 0 BCAERN CCCOCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000345474705 169303978 /nfs/dbraw/zinc/30/39/78/169303978.db2.gz NZKMMOVCCHVHKA-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN CCCOCC(=O)N[C@H](C)c1nncn1C ZINC000222244832 169306962 /nfs/dbraw/zinc/30/69/62/169306962.db2.gz WLFJMSAGGKDSHX-MRVPVSSYSA-N 0 0 226.280 0.419 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@H](O)[C@H]1C ZINC000306994294 169330923 /nfs/dbraw/zinc/33/09/23/169330923.db2.gz NEMYXPNWECAVGO-BDAKNGLRSA-N 0 0 221.322 0.571 10 0 BCAERN CCCS(=O)(=O)N[C@@H]1CN2CCC1CC2 ZINC000070238524 169333469 /nfs/dbraw/zinc/33/34/69/169333469.db2.gz LKOMRZFKZGPILO-SNVBAGLBSA-N 0 0 232.349 0.410 10 0 BCAERN CCC[C@@H](C)NC(=O)C[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000054523629 169367767 /nfs/dbraw/zinc/36/77/67/169367767.db2.gz FFCASCNSGJRPMZ-KCJUWKMLSA-N 0 0 242.319 0.744 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@@H](C)NCC(=O)OCC ZINC000037564066 169368715 /nfs/dbraw/zinc/36/87/15/169368715.db2.gz GTKJCZJLZHPUPR-NXEZZACHSA-N 0 0 244.335 0.832 10 0 BCAERN CCC[C@@H](C(=O)Nc1nc(OC)n[n-]1)[NH+](C)C ZINC000182982216 169346484 /nfs/dbraw/zinc/34/64/84/169346484.db2.gz IESIFMMMKLIYNJ-ZETCQYMHSA-N 0 0 241.295 0.482 10 0 BCAERN CCC[C@@H](NC(=O)C1([NH3+])CCCC1)C(=O)[O-] ZINC000040483072 169394890 /nfs/dbraw/zinc/39/48/90/169394890.db2.gz MQNJMLSXDQGIKH-MRVPVSSYSA-N 0 0 228.292 0.627 10 0 BCAERN c1ncc(-c2noc([C@@H]3COCCN3)n2)s1 ZINC000083131110 183540487 /nfs/dbraw/zinc/54/04/87/183540487.db2.gz PNQFLYUQVGWHJT-LURJTMIESA-N 0 0 238.272 0.854 10 0 BCAERN CCNC(=O)N[C@H]1CCCC[C@H]1CO ZINC000223664723 134340888 /nfs/dbraw/zinc/34/08/88/134340888.db2.gz YUXNHDLCJCVSOW-IUCAKERBSA-N 0 0 200.282 0.857 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@@H](O)C1 ZINC000001420681 166650772 /nfs/dbraw/zinc/65/07/72/166650772.db2.gz MKIOAKIICSYKOC-SSDOTTSWSA-N 0 0 203.238 0.572 10 0 BCAERN CCC[C@H](C)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000037486411 169494324 /nfs/dbraw/zinc/49/43/24/169494324.db2.gz HHVNJBZFVUKYPY-LURJTMIESA-N 0 0 226.280 0.256 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000096878632 166665665 /nfs/dbraw/zinc/66/56/65/166665665.db2.gz DRBVUSUGMQAMIV-HTQZYQBOSA-N 0 0 244.291 0.716 10 0 BCAERN CCC[C@H]1NC(=O)N(C[C@@H](C)C(N)=S)C1=O ZINC000036678246 169540129 /nfs/dbraw/zinc/54/01/29/169540129.db2.gz BTPDAZWTJYHPRM-RNFRBKRXSA-N 0 0 243.332 0.629 10 0 BCAERN CCCn1c2ncn(CC)c2c(=O)[nH]c1=O ZINC000012405451 169610728 /nfs/dbraw/zinc/61/07/28/169610728.db2.gz BYOGTVLYVWFFPC-UHFFFAOYSA-N 0 0 222.248 0.316 10 0 BCAERN COCCOCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000225655495 134356585 /nfs/dbraw/zinc/35/65/85/134356585.db2.gz VVTVOIPJROXTQS-MNOVXSKESA-N 0 0 245.319 0.317 10 0 BCAERN CCN(C(=O)Cn1cc(N)ccc1=O)C(C)C ZINC000061090398 169639256 /nfs/dbraw/zinc/63/92/56/169639256.db2.gz NUDOUEZHWCXWKY-UHFFFAOYSA-N 0 0 237.303 0.687 10 0 BCAERN CCN(C(=O)[C@H]1C[NH2+]C[C@@H]1C)[C@@H](C)CC(=O)[O-] ZINC000104227260 169654418 /nfs/dbraw/zinc/65/44/18/169654418.db2.gz CGVMWHVAABUVCU-GUBZILKMSA-N 0 0 242.319 0.554 10 0 BCAERN CCN(C(=O)[C@H]1CNC(=O)C1)C1CCCC1 ZINC000110351175 169654430 /nfs/dbraw/zinc/65/44/30/169654430.db2.gz LYSJJEGGROERSL-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN CCS(=O)(=O)N[C@@H](C)c1ncc(C)o1 ZINC000226555632 134366029 /nfs/dbraw/zinc/36/60/29/134366029.db2.gz KETAYQYUXAYMLC-ZETCQYMHSA-N 0 0 218.278 0.983 10 0 BCAERN CCO[C@]1(C(=O)N2CCSCC2)CCOC1 ZINC000401726043 383862630 /nfs/dbraw/zinc/86/26/30/383862630.db2.gz NKBKBGIKHVIASN-LLVKDONJSA-N 0 0 245.344 0.757 10 0 BCAERN CCO[C@@]1(C(=O)Nc2cnns2)CCOC1 ZINC000401727068 383865395 /nfs/dbraw/zinc/86/53/95/383865395.db2.gz NQOIIIVKFGOADB-VIFPVBQESA-N 0 0 243.288 0.672 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000643733766 383870520 /nfs/dbraw/zinc/87/05/20/383870520.db2.gz LREMFKONJMCXIY-VXGBXAGGSA-N 0 0 240.347 0.727 10 0 BCAERN Cc1ccoc1C(=O)N1CCO[C@@H](CO)C1 ZINC000088093238 383878826 /nfs/dbraw/zinc/87/88/26/383878826.db2.gz SDDNVJFWHNZBKR-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN O=C(C1CC1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111085910 383829364 /nfs/dbraw/zinc/82/93/64/383829364.db2.gz KWPRTRQNZMYNFY-LLVKDONJSA-N 0 0 235.287 0.521 10 0 BCAERN Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](CO)C1 ZINC000001612613 383912422 /nfs/dbraw/zinc/91/24/22/383912422.db2.gz COZAZKCWQGBJDE-JGVFFNPUSA-N 0 0 231.259 0.518 10 0 BCAERN CCO[C@@]1(C(=O)NCC(C)(C)CO)CCOC1 ZINC000401734996 383882216 /nfs/dbraw/zinc/88/22/16/383882216.db2.gz HKLNMLFCQVRTJH-LBPRGKRZSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@@]1(C(=O)N[C@H]2CCCC[C@@H]2O)CCOC1 ZINC000402384397 533020530 /nfs/dbraw/zinc/02/05/30/533020530.db2.gz OZKDYRUHSSQQRO-NHCYSSNCSA-N 0 0 243.303 0.212 10 0 BCAERN CCN(C)c1cc(C(N)=O)c(N)cc1F ZINC000050019825 383891329 /nfs/dbraw/zinc/89/13/29/383891329.db2.gz GQSMOFAIANMKPM-UHFFFAOYSA-N 0 0 211.240 0.963 10 0 BCAERN Cc1cc(O)ccc1NC(=O)C1=NCCN1 ZINC000256030361 383900248 /nfs/dbraw/zinc/90/02/48/383900248.db2.gz NGUWTJXKLKKZFA-UHFFFAOYSA-N 0 0 219.244 0.641 10 0 BCAERN [NH3+][C@H](C[C@H](O)C1CCCCC1)C(=O)[O-] ZINC000089630005 383982584 /nfs/dbraw/zinc/98/25/84/383982584.db2.gz XZRBRWGUCNOXAR-BDAKNGLRSA-N 0 0 201.266 0.730 10 0 BCAERN Cc1csc(NC(=O)[C@H]2C[NH2+]CCOC2)n1 ZINC000643615590 384002718 /nfs/dbraw/zinc/00/27/18/384002718.db2.gz QQTNSORERWZFMU-QMMMGPOBSA-N 0 0 241.316 0.626 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)C[C@@H](O)C(C)C ZINC000159340547 383999386 /nfs/dbraw/zinc/99/93/86/383999386.db2.gz RVVJVMSAFFBJLN-VHSXEESVSA-N 0 0 242.319 0.130 10 0 BCAERN Cn1cccc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112657917 383937552 /nfs/dbraw/zinc/93/75/52/383937552.db2.gz VKXIORKKXBJWPV-SECBINFHSA-N 0 0 245.286 0.361 10 0 BCAERN C[C@@H]([NH3+])C(=O)Nc1cccc2c1CNC2=O ZINC000089210887 383945989 /nfs/dbraw/zinc/94/59/89/383945989.db2.gz AVLFSJHFRUVXBI-ZCFIWIBFSA-N 0 0 219.244 0.216 10 0 BCAERN Cc1ccncc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000112826772 383953019 /nfs/dbraw/zinc/95/30/19/383953019.db2.gz YYWFMVFTEROBJA-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN O=C(N[C@@H]1CCC(=O)NC1)C(C1CC1)C1CC1 ZINC000310143955 383957290 /nfs/dbraw/zinc/95/72/90/383957290.db2.gz DYDBSKWGYBOIFG-SNVBAGLBSA-N 0 0 236.315 0.817 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc2c[nH]nc2c(C)c1 ZINC000113192346 383971482 /nfs/dbraw/zinc/97/14/82/383971482.db2.gz IWYBATOKIPKBEJ-JTQLQIEISA-N 0 0 233.271 0.914 10 0 BCAERN O=C1NCCC[C@H]1NC1N=NC(=S)S1 ZINC000050396772 384017504 /nfs/dbraw/zinc/01/75/04/384017504.db2.gz IFEGROBYWWZHHX-SCSAIBSYSA-N 0 0 230.318 0.517 10 0 BCAERN C[C@]1(n2cc(C=O)cn2)CCS(=O)(=O)C1 ZINC000037760827 384009106 /nfs/dbraw/zinc/00/91/06/384009106.db2.gz HWEXSLBZARXDLQ-VIFPVBQESA-N 0 0 228.273 0.229 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1ccc(F)c(F)c1 ZINC000074038008 384030596 /nfs/dbraw/zinc/03/05/96/384030596.db2.gz UQONGBPGOZMGJV-YFKPBYRVSA-N 0 0 236.243 0.819 10 0 BCAERN O=Cc1cc[n+](CCCS(=O)(=O)[O-])cc1 ZINC000038644461 384092313 /nfs/dbraw/zinc/09/23/13/384092313.db2.gz BIIFBKKINMHNLM-UHFFFAOYSA-O 0 0 230.265 0.065 10 0 BCAERN COC(=O)c1ccccc1NC(=O)C1=NCCN1 ZINC000039073022 384101292 /nfs/dbraw/zinc/10/12/92/384101292.db2.gz WUGWHIMBVANZMG-UHFFFAOYSA-N 0 0 247.254 0.413 10 0 BCAERN C[C@@H]1NC(=O)[C@@H]1NC(=O)OC(C)(C)C ZINC000039091284 384101416 /nfs/dbraw/zinc/10/14/16/384101416.db2.gz VSTSKETWEBYEHL-NTSWFWBYSA-N 0 0 200.238 0.398 10 0 BCAERN Nc1ccc(S(N)(=O)=O)c2ncccc12 ZINC000039140504 384109916 /nfs/dbraw/zinc/10/99/16/384109916.db2.gz SDXGHVIMMDRBLM-UHFFFAOYSA-N 0 0 223.257 0.464 10 0 BCAERN Cn1cc([C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cn1 ZINC000116117835 384118723 /nfs/dbraw/zinc/11/87/23/384118723.db2.gz LQENWXZMGCVSGC-PWSUYJOCSA-N 0 0 249.314 0.915 10 0 BCAERN COC(=O)[C@@H](C)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116407653 384134677 /nfs/dbraw/zinc/13/46/77/384134677.db2.gz AZTFPSJWJAWNKY-ZJUUUORDSA-N 0 0 237.303 0.771 10 0 BCAERN NNc1nc(CSc2ccccn2)cc(=O)[nH]1 ZINC000072417242 384134749 /nfs/dbraw/zinc/13/47/49/384134749.db2.gz KFTOEEPCRVKGCX-UHFFFAOYSA-N 0 0 249.299 0.743 10 0 BCAERN COC(=O)COc1cn[nH]c(=O)c1Cl ZINC000091351922 384119844 /nfs/dbraw/zinc/11/98/44/384119844.db2.gz KUPOIWJATRVILX-UHFFFAOYSA-N 0 0 218.596 0.387 10 0 BCAERN CNc1ccc(S(=O)(=O)NC)cn1 ZINC000050637958 384122852 /nfs/dbraw/zinc/12/28/52/384122852.db2.gz SLTSJWGGUVRQAL-UHFFFAOYSA-N 0 0 201.251 0.031 10 0 BCAERN CCC1([C@H](C)C[C@H](C)O)C(=O)NC(=O)NC1=O ZINC000005819453 384132221 /nfs/dbraw/zinc/13/22/21/384132221.db2.gz XYOPMDJVSWQZTM-RQJHMYQMSA-N 0 0 242.275 0.156 10 0 BCAERN CCCCN(CCO[N+](=O)[O-])[N+](=O)[O-] ZINC000005821205 384133122 /nfs/dbraw/zinc/13/31/22/384133122.db2.gz TUIUTESNLKHOHQ-UHFFFAOYSA-N 0 0 207.186 0.489 10 0 BCAERN O=C([C@@H]1CCCO1)N1CCn2ccnc2C1 ZINC000074784974 384146072 /nfs/dbraw/zinc/14/60/72/384146072.db2.gz LGPOHIBFDIQUBA-VIFPVBQESA-N 0 0 221.260 0.404 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CC[C@@H]1C(=O)OCc1ccccc1 ZINC000071186640 384154028 /nfs/dbraw/zinc/15/40/28/384154028.db2.gz QFCJTZYFOXQOCF-MFKMUULPSA-N 0 0 249.266 0.922 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CC[C@H]1C(=O)OCc1ccccc1 ZINC000071186637 384154626 /nfs/dbraw/zinc/15/46/26/384154626.db2.gz QFCJTZYFOXQOCF-GXFFZTMASA-N 0 0 249.266 0.922 10 0 BCAERN CC(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000074773136 384142347 /nfs/dbraw/zinc/14/23/47/384142347.db2.gz OELPEMBUURJNTL-SECBINFHSA-N 0 0 200.282 0.089 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2cccs2)C1 ZINC000074773180 384143803 /nfs/dbraw/zinc/14/38/03/384143803.db2.gz OHJKWWQTPFFTQH-VIFPVBQESA-N 0 0 240.328 0.809 10 0 BCAERN Cc1nc(CN2CCOC[C@@H]2C(N)=O)cs1 ZINC000092229083 384169754 /nfs/dbraw/zinc/16/97/54/384169754.db2.gz WXERKEDDOSAXAK-SECBINFHSA-N 0 0 241.316 0.138 10 0 BCAERN Cc1cnn(CCNC(=O)Cn2cccn2)c1 ZINC000117818986 384182204 /nfs/dbraw/zinc/18/22/04/384182204.db2.gz SVCGQGLUXNCKQZ-UHFFFAOYSA-N 0 0 233.275 0.204 10 0 BCAERN CCOc1cc(C(N)=O)cc(C#N)c1[N+](=O)[O-] ZINC000575645821 384186945 /nfs/dbraw/zinc/18/69/45/384186945.db2.gz CXSLCCZBSKWDLV-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCCCOC[C@@H](O)CN1CCOC[C@@H]1C ZINC000227905554 134399138 /nfs/dbraw/zinc/39/91/38/134399138.db2.gz AJTUMKAMCXEINP-RYUDHWBXSA-N 0 0 231.336 0.885 10 0 BCAERN CNc1snnc1CN1CCCC1=O ZINC000050818371 384232615 /nfs/dbraw/zinc/23/26/15/384232615.db2.gz XXOUUZHHDMZZGB-UHFFFAOYSA-N 0 0 212.278 0.702 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C2CC=CC2)C1 ZINC000336470481 384227748 /nfs/dbraw/zinc/22/77/48/384227748.db2.gz GMNGAVIZKRKGTO-QWRGUYRKSA-N 0 0 225.288 0.561 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000282302278 384228523 /nfs/dbraw/zinc/22/85/23/384228523.db2.gz ZDIBMNWDVRPJKI-CBAPKCEASA-N 0 0 249.270 0.184 10 0 BCAERN CCCNS(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000644166772 384260705 /nfs/dbraw/zinc/26/07/05/384260705.db2.gz RDFFSEQGHAUSTF-BDAKNGLRSA-N 0 0 236.337 0.124 10 0 BCAERN COC[C@H](O)CN(C)c1nc(C)ns1 ZINC000083649320 384318502 /nfs/dbraw/zinc/31/85/02/384318502.db2.gz UXKDZAVEQGIHPH-SSDOTTSWSA-N 0 0 217.294 0.290 10 0 BCAERN CC1(C)CCCN(C(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000643645957 384290810 /nfs/dbraw/zinc/29/08/10/384290810.db2.gz SGULHEVGUCELIL-LLVKDONJSA-N 0 0 240.347 0.871 10 0 BCAERN CCc1ccc(S(=O)(=O)NC)cc1N ZINC000011736863 384295643 /nfs/dbraw/zinc/29/56/43/384295643.db2.gz ZQMGIZYABALNBU-UHFFFAOYSA-N 0 0 214.290 0.739 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C[NH2+]CCO1 ZINC000075772293 384335415 /nfs/dbraw/zinc/33/54/15/384335415.db2.gz CSBAYRDPGXSOBY-BDAKNGLRSA-N 0 0 230.308 0.888 10 0 BCAERN C[S@](=O)c1cccc([S@](C)=O)n1 ZINC000004403318 384346926 /nfs/dbraw/zinc/34/69/26/384346926.db2.gz ZKTCTWPPXRRYPD-VXGBXAGGSA-N 0 0 203.288 0.556 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)cc1 ZINC000095076093 384349773 /nfs/dbraw/zinc/34/97/73/384349773.db2.gz PMQYYUPNRZRMPI-UHFFFAOYSA-N 0 0 215.274 0.744 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CNC(=O)c1ccccc1 ZINC000076001394 384351193 /nfs/dbraw/zinc/35/11/93/384351193.db2.gz IWLRYVUEEADXMZ-KOLCDFICSA-N 0 0 232.283 0.941 10 0 BCAERN [NH3+]CC[C@@H](C(=O)[O-])C(=O)OCc1ccccc1 ZINC000095079473 384356147 /nfs/dbraw/zinc/35/61/47/384356147.db2.gz SJTNUDPSFMEUGP-JTQLQIEISA-N 0 0 237.255 0.779 10 0 BCAERN O=C([O-])C[N@H+]1CC[C@@]2(CC[C@@H](CO)C2)C1 ZINC000095078459 384356741 /nfs/dbraw/zinc/35/67/41/384356741.db2.gz RUGLEROSJAFULU-MWLCHTKSSA-N 0 0 213.277 0.556 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CC[C@@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095088873 384360644 /nfs/dbraw/zinc/36/06/44/384360644.db2.gz FLVQVZMDVCUHKZ-VDDIYKPWSA-N 0 0 240.303 0.437 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000134566346 384367028 /nfs/dbraw/zinc/36/70/28/384367028.db2.gz JHQNDTSJHZTYQL-XCBNKYQSSA-N 0 0 222.244 0.694 10 0 BCAERN CCCC[C@H](NC(N)=O)C(=O)N[C@H]1C[C@@H]1C ZINC000075506592 384327202 /nfs/dbraw/zinc/32/72/02/384327202.db2.gz YQBZCNPPOKFEJO-CIUDSAMLSA-N 0 0 227.308 0.738 10 0 BCAERN C[N@H+]([C@H]1CCC[C@@H]1O)C(C)(C)C(=O)[O-] ZINC000061171937 384329058 /nfs/dbraw/zinc/32/90/58/384329058.db2.gz ALIZGPPOLFHTML-YUMQZZPRSA-N 0 0 201.266 0.695 10 0 BCAERN CS(=O)(=O)c1cnc(Br)cn1 ZINC000095775914 384395905 /nfs/dbraw/zinc/39/59/05/384395905.db2.gz AENSXEJTROWUTN-UHFFFAOYSA-N 0 0 237.078 0.643 10 0 BCAERN CN1CCCc2cccc(S(N)(=O)=O)c21 ZINC000095829151 384400182 /nfs/dbraw/zinc/40/01/82/384400182.db2.gz AGVVOMIXKAHMHE-UHFFFAOYSA-N 0 0 226.301 0.716 10 0 BCAERN Cc1nc(Br)oc1C(N)=O ZINC000095830299 384400331 /nfs/dbraw/zinc/40/03/31/384400331.db2.gz ITPUXIRLHPMZPV-UHFFFAOYSA-N 0 0 205.011 0.844 10 0 BCAERN Cc1nc(N)nc(N[C@H](CO)c2ccccc2)n1 ZINC000302596392 384377600 /nfs/dbraw/zinc/37/76/00/384377600.db2.gz HVGNCGUEYZOORB-SNVBAGLBSA-N 0 0 245.286 0.908 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cn[nH]c1 ZINC000084225211 384381101 /nfs/dbraw/zinc/38/11/01/384381101.db2.gz JYWDJSKQQXFGAC-CBAPKCEASA-N 0 0 209.249 0.301 10 0 BCAERN Cn1c(Cn2cccn2)nnc1C1CC1 ZINC000120784746 384381423 /nfs/dbraw/zinc/38/14/23/384381423.db2.gz BVNPMJKMGAKSFD-UHFFFAOYSA-N 0 0 203.249 0.937 10 0 BCAERN COC(=O)[C@H](N)Cc1cc2c[nH]nc2c(C)c1 ZINC000095642928 384387110 /nfs/dbraw/zinc/38/71/10/384387110.db2.gz IWYBATOKIPKBEJ-SNVBAGLBSA-N 0 0 233.271 0.914 10 0 BCAERN C[C@H](CO)Nc1nc(Cl)nc(Cl)n1 ZINC000061518285 384474860 /nfs/dbraw/zinc/47/48/60/384474860.db2.gz QARJTNFAGFLLHU-GSVOUGTGSA-N 0 0 223.063 0.971 10 0 BCAERN c1cnn(C[C@@H]2CN(Cc3cc[nH]n3)CCO2)c1 ZINC000122326083 384475602 /nfs/dbraw/zinc/47/56/02/384475602.db2.gz AHTCCLRFKHWJAP-LBPRGKRZSA-N 0 0 247.302 0.507 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@@H](CO)C2)co1 ZINC000161552914 384501662 /nfs/dbraw/zinc/50/16/62/384501662.db2.gz WFKCLUQAIMZWLZ-SNVBAGLBSA-N 0 0 225.244 0.421 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccco1 ZINC000049498313 384505210 /nfs/dbraw/zinc/50/52/10/384505210.db2.gz WZIWYCRXWNQCBL-SSDOTTSWSA-N 0 0 208.217 0.288 10 0 BCAERN CCC1(C)CN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000335705822 384487354 /nfs/dbraw/zinc/48/73/54/384487354.db2.gz BWTHHMSDXYKUNR-MRVPVSSYSA-N 0 0 210.277 0.381 10 0 BCAERN Cc1nc(SCc2nnsc2N)n[nH]1 ZINC000050839471 384490721 /nfs/dbraw/zinc/49/07/21/384490721.db2.gz RNZISBMRRVBRSH-UHFFFAOYSA-N 0 0 228.306 0.839 10 0 BCAERN C[C@H](NC(=O)Nc1ncnn1C)[C@H]1CCCO1 ZINC000161733285 384522661 /nfs/dbraw/zinc/52/26/61/384522661.db2.gz JTWNFGOMWXIULF-JGVFFNPUSA-N 0 0 239.279 0.504 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000335880025 384550035 /nfs/dbraw/zinc/55/00/35/384550035.db2.gz CSWOEPLZHLVCGW-RKDXNWHRSA-N 0 0 248.348 0.229 10 0 BCAERN Cc1cnc(NC(=O)C(=O)N[C@@H]2C[C@H]2C)s1 ZINC000123643489 384573010 /nfs/dbraw/zinc/57/30/10/384573010.db2.gz DAUHOMKDIQHDJT-IYSWYEEDSA-N 0 0 239.300 0.915 10 0 BCAERN COC(=O)C[C@H](OC(F)F)C(=O)OC ZINC000098095471 384588552 /nfs/dbraw/zinc/58/85/52/384588552.db2.gz FGLLQRDNAPGJMA-BYPYZUCNSA-N 0 0 212.148 0.330 10 0 BCAERN CC[C@H](C(=O)[O-])[N@H+](C)CCC(=O)OC ZINC000082759467 384564143 /nfs/dbraw/zinc/56/41/43/384564143.db2.gz KTOIIKJATDXSGJ-SSDOTTSWSA-N 0 0 203.238 0.345 10 0 BCAERN COC(=O)[C@@H](NC(N)=O)c1ccccc1 ZINC000050512045 384632696 /nfs/dbraw/zinc/63/26/96/384632696.db2.gz ZCRYFQFIOANGRQ-QMMMGPOBSA-N 0 0 208.217 0.569 10 0 BCAERN COC(=O)c1cnn2nc(OC)ccc12 ZINC000066347885 384614525 /nfs/dbraw/zinc/61/45/25/384614525.db2.gz TUDWUDDRDODQGU-UHFFFAOYSA-N 0 0 207.189 0.525 10 0 BCAERN CO[C@]1(C(=O)NCC(F)F)CCOC1 ZINC000356016828 384618443 /nfs/dbraw/zinc/61/84/43/384618443.db2.gz VMTJIABROTUKFO-MRVPVSSYSA-N 0 0 209.192 0.173 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)S(C)(=O)=O ZINC000086190362 384619051 /nfs/dbraw/zinc/61/90/51/384619051.db2.gz ANSYKNFEVJZLMK-SECBINFHSA-N 0 0 220.338 0.362 10 0 BCAERN O=S(=O)(NC1CC1)c1ccsc1CO ZINC000020534664 384621698 /nfs/dbraw/zinc/62/16/98/384621698.db2.gz IHGJWBOVVUESSL-UHFFFAOYSA-N 0 0 233.314 0.681 10 0 BCAERN CC(=O)NC1CN(C(=O)Nc2cc(C)on2)C1 ZINC000189250323 384631824 /nfs/dbraw/zinc/63/18/24/384631824.db2.gz DYCWQOCXAXZAPJ-UHFFFAOYSA-N 0 0 238.247 0.335 10 0 BCAERN Cc1nc(C)c(F)c(N[C@H](C)CC(N)=O)n1 ZINC000309774536 384597618 /nfs/dbraw/zinc/59/76/18/384597618.db2.gz PHYKESROMPAGPB-RXMQYKEDSA-N 0 0 226.255 0.908 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2C[NH2+]CCOC2)CCS1 ZINC000643679082 384665797 /nfs/dbraw/zinc/66/57/97/384665797.db2.gz JCIQSKASLVBGED-UWVGGRQHSA-N 0 0 244.360 0.186 10 0 BCAERN O=C1NC[C@@H](O)Cn2c1cc1ccccc12 ZINC000169352563 384674926 /nfs/dbraw/zinc/67/49/26/384674926.db2.gz VHYVVIDYDAGJDI-SECBINFHSA-N 0 0 216.240 0.746 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@@H](CCO)C2)CCOC1 ZINC000356395471 384637887 /nfs/dbraw/zinc/63/78/87/384637887.db2.gz OTPJLHAXFZVUIT-JQWIXIFHSA-N 0 0 243.303 0.023 10 0 BCAERN CC[C@@H](NC(=O)C1(OC)CCCC1)C(N)=O ZINC000643867060 384644763 /nfs/dbraw/zinc/64/47/63/384644763.db2.gz LIHXLIJEDNHTFT-MRVPVSSYSA-N 0 0 228.292 0.326 10 0 BCAERN CN1C(=S)N=NC1c1cncc(N)c1 ZINC000082163977 384648296 /nfs/dbraw/zinc/64/82/96/384648296.db2.gz ZKQIEPOVILUSJE-UHFFFAOYSA-N 0 0 207.262 0.748 10 0 BCAERN CC(=O)CC(=O)Nc1[nH]nc2ncccc21 ZINC000082277062 384659605 /nfs/dbraw/zinc/65/96/05/384659605.db2.gz RCWLSTQVFCDYTI-UHFFFAOYSA-N 0 0 218.216 0.876 10 0 BCAERN CC[C@H](NC(=O)[C@](C)(CC)OC)C(N)=O ZINC000357846270 384688881 /nfs/dbraw/zinc/68/88/81/384688881.db2.gz DWGDUIBBFJEWRB-XVKPBYJWSA-N 0 0 216.281 0.182 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CC1(C)CC1 ZINC000335320798 384689790 /nfs/dbraw/zinc/68/97/90/384689790.db2.gz XMWSBXHHDQHYBM-DTWKUNHWSA-N 0 0 224.304 0.960 10 0 BCAERN CCCN(CC(=O)OCC)C[C@H]1CNC(=O)O1 ZINC000050051986 384693288 /nfs/dbraw/zinc/69/32/88/384693288.db2.gz RGIMLJSEBUNZEW-SECBINFHSA-N 0 0 244.291 0.370 10 0 BCAERN C[C@H](COCc1ccccc1)NS(N)(=O)=O ZINC000173793948 384720867 /nfs/dbraw/zinc/72/08/67/384720867.db2.gz YNBMIZYSWLIGTM-SECBINFHSA-N 0 0 244.316 0.385 10 0 BCAERN CCOCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643879227 384722112 /nfs/dbraw/zinc/72/21/12/384722112.db2.gz NHXRMNSSDXWOMD-LLVKDONJSA-N 0 0 231.292 0.589 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2cccc(N)c2)C1 ZINC000083888781 384773811 /nfs/dbraw/zinc/77/38/11/384773811.db2.gz AMQDCFBGWSAYLB-GFCCVEGCSA-N 0 0 249.314 0.329 10 0 BCAERN CC[C@@]1(C)CCN(C(=O)[C@H]2COCCN2)C1 ZINC000334903419 384752250 /nfs/dbraw/zinc/75/22/50/384752250.db2.gz LBRCYJPCJBAJIW-PWSUYJOCSA-N 0 0 226.320 0.623 10 0 BCAERN COC[C@H](C)C(=O)Nc1ncc(C(N)=O)s1 ZINC000103362800 384764972 /nfs/dbraw/zinc/76/49/72/384764972.db2.gz SMAXWIISUJFOIE-YFKPBYRVSA-N 0 0 243.288 0.463 10 0 BCAERN COC[C@@H](C)C(=O)NCCCn1cccn1 ZINC000103373890 384765042 /nfs/dbraw/zinc/76/50/42/384765042.db2.gz TXXWGXWQCVHOMU-SNVBAGLBSA-N 0 0 225.292 0.672 10 0 BCAERN COC[C@H](C)C(=O)NCCCc1cnn(C)c1 ZINC000103392878 384768046 /nfs/dbraw/zinc/76/80/46/384768046.db2.gz KDFQHUCTXBDTLC-JTQLQIEISA-N 0 0 239.319 0.751 10 0 BCAERN COCCn1ccc(NC(=O)[C@@H](C)COC)n1 ZINC000103391506 384768191 /nfs/dbraw/zinc/76/81/91/384768191.db2.gz KORFGVCWZRZNRP-VIFPVBQESA-N 0 0 241.291 0.751 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C[C@@H]2C=CCC2)C1 ZINC000310097734 384829340 /nfs/dbraw/zinc/82/93/40/384829340.db2.gz AILAAZUHTRHABE-GRYCIOLGSA-N 0 0 239.315 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CCN1c1nccs1 ZINC000084024856 384829423 /nfs/dbraw/zinc/82/94/23/384829423.db2.gz YUVOJFWEAOODFL-LURJTMIESA-N 0 0 213.262 0.006 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)CC1CC1 ZINC000084889317 384833513 /nfs/dbraw/zinc/83/35/13/384833513.db2.gz LJYIEZDORUPNNB-UHFFFAOYSA-N 0 0 219.306 0.541 10 0 BCAERN COC[C@H](CCO)[NH2+]Cc1cnn(C)c1C ZINC000126254685 384784100 /nfs/dbraw/zinc/78/41/00/384784100.db2.gz ARKOAKUVVZTZCF-NSHDSACASA-N 0 0 227.308 0.216 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@@H](C)CCO)CCOC1 ZINC000401538089 384800096 /nfs/dbraw/zinc/80/00/96/384800096.db2.gz GHEFMCITBYFFCQ-JQWIXIFHSA-N 0 0 245.319 0.317 10 0 BCAERN COC(=O)CSCCNC(=O)N[C@H]1C[C@H]1C ZINC000105722743 384801543 /nfs/dbraw/zinc/80/15/43/384801543.db2.gz MKFXXTXIAORYAK-SFYZADRCSA-N 0 0 246.332 0.600 10 0 BCAERN CCO[C@]1(C(=O)NC[C@](C)(O)CC)CCOC1 ZINC000401537340 384804785 /nfs/dbraw/zinc/80/47/85/384804785.db2.gz FSYUIGMCOQQECJ-VXGBXAGGSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@H](CNC(=O)[C@H]1COCCN1)CC(F)F ZINC000648194005 384811967 /nfs/dbraw/zinc/81/19/67/384811967.db2.gz QCLVICQSKWTKEX-JGVFFNPUSA-N 0 0 236.262 0.382 10 0 BCAERN Cc1nocc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000402504254 384874009 /nfs/dbraw/zinc/87/40/09/384874009.db2.gz AASWSLRGTWFUIK-VXNVDRBHSA-N 0 0 237.259 0.380 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCOC2)C1 ZINC000310107234 384841055 /nfs/dbraw/zinc/84/10/55/384841055.db2.gz DBQGQJFGIIOMBB-OUAUKWLOSA-N 0 0 243.303 0.021 10 0 BCAERN Cc1ccnc(N2CCO[C@H](CO)C2)c1 ZINC000087780962 384847204 /nfs/dbraw/zinc/84/72/04/384847204.db2.gz QCYIFODUOCTVDE-JTQLQIEISA-N 0 0 208.261 0.588 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)C1=COCCO1 ZINC000084226372 384850528 /nfs/dbraw/zinc/85/05/28/384850528.db2.gz STFOQZTZLNBFOE-DTWKUNHWSA-N 0 0 227.260 0.152 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@@H]1CSCC[NH2+]1 ZINC000127032347 384854432 /nfs/dbraw/zinc/85/44/32/384854432.db2.gz XTHNPIPVMRMPAK-ZETCQYMHSA-N 0 0 218.322 0.538 10 0 BCAERN COC(=O)[C@@H](NC[C@H](O)C(C)(C)C)C1CC1 ZINC000336757520 384889000 /nfs/dbraw/zinc/88/90/00/384889000.db2.gz HRZLQRSSPQUNFR-UWVGGRQHSA-N 0 0 229.320 0.935 10 0 BCAERN COC[C@H](C)C(=O)N1CCSCC1 ZINC000103430921 384860377 /nfs/dbraw/zinc/86/03/77/384860377.db2.gz GQCLAEFMKQQFSQ-QMMMGPOBSA-N 0 0 203.307 0.844 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)[C@H](C)CO)CCOC1 ZINC000401550935 384860815 /nfs/dbraw/zinc/86/08/15/384860815.db2.gz PHHVOCCZZXXIGC-JFGNBEQYSA-N 0 0 245.319 0.315 10 0 BCAERN CS[C@@H](C)CC(=O)N[C@@H]1C[C@H]1CO ZINC000382222701 384866369 /nfs/dbraw/zinc/86/63/69/384866369.db2.gz NKOFVNBEALDVKN-BIIVOSGPSA-N 0 0 203.307 0.625 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)N[C@H]1CCCOC1 ZINC000358924120 384868604 /nfs/dbraw/zinc/86/86/04/384868604.db2.gz XEVCADOLUBVTOP-VHSXEESVSA-N 0 0 244.335 0.872 10 0 BCAERN CC(C)c1nsc(N2CCO[C@@H](CO)C2)n1 ZINC000086831465 384890833 /nfs/dbraw/zinc/89/08/33/384890833.db2.gz KYEWNMPSWZTDDW-MRVPVSSYSA-N 0 0 243.332 0.859 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000175329936 384892403 /nfs/dbraw/zinc/89/24/03/384892403.db2.gz ZUGAMQZQGZXVON-WPRPVWTQSA-N 0 0 234.303 0.755 10 0 BCAERN CCO[C@]1(C(=O)NCC(C)(F)F)CCOC1 ZINC000644487202 384907102 /nfs/dbraw/zinc/90/71/02/384907102.db2.gz FSSWNXJBAOKVDW-SNVBAGLBSA-N 0 0 237.246 0.953 10 0 BCAERN CC[C@@H](C)[C@@H](Nc1ncc(F)cn1)C(N)=O ZINC000301880776 384940618 /nfs/dbraw/zinc/94/06/18/384940618.db2.gz ZTDPNBFONGWQRQ-HTRCEHHLSA-N 0 0 226.255 0.928 10 0 BCAERN CNc1ccc(N2CCNCC2=O)cc1 ZINC000106884660 384940749 /nfs/dbraw/zinc/94/07/49/384940749.db2.gz NCPZHMCTFFGICN-UHFFFAOYSA-N 0 0 205.261 0.665 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCCn2ncnc21 ZINC000175716861 384947662 /nfs/dbraw/zinc/94/76/62/384947662.db2.gz VJUGMNGTWQALMF-SECBINFHSA-N 0 0 246.274 0.575 10 0 BCAERN C[C@@H](CO)[C@H](C)Nc1nccnc1N(C)C ZINC000302201510 384972752 /nfs/dbraw/zinc/97/27/52/384972752.db2.gz SIVBCNAWHDEWIP-IUCAKERBSA-N 0 0 224.308 0.971 10 0 BCAERN C[C@@H](O)CCNc1nccnc1N(C)C ZINC000302178241 384979451 /nfs/dbraw/zinc/97/94/51/384979451.db2.gz CUZXDPSCMLDKOL-MRVPVSSYSA-N 0 0 210.281 0.725 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1ccncn1 ZINC000072381680 385014254 /nfs/dbraw/zinc/01/42/54/385014254.db2.gz QFBXPBBFSZWXFE-SNVBAGLBSA-N 0 0 241.316 0.963 10 0 BCAERN Cc1nnc(N2CCO[C@H](CO)C2)s1 ZINC000086831456 385050751 /nfs/dbraw/zinc/05/07/51/385050751.db2.gz AVRWEHWDKSVUIJ-ZETCQYMHSA-N 0 0 215.278 0.044 10 0 BCAERN CC(C)CSCc1nc(=O)n(C)[nH]1 ZINC000336665451 385062301 /nfs/dbraw/zinc/06/23/01/385062301.db2.gz XYMCHSYCMOJJGI-UHFFFAOYSA-N 0 0 201.295 0.998 10 0 BCAERN C[C@@H](CCCO)[NH+]1CCC(C(=O)[O-])CC1 ZINC000058826909 385027012 /nfs/dbraw/zinc/02/70/12/385027012.db2.gz CFGPDLNTZSTZQM-VIFPVBQESA-N 0 0 215.293 0.944 10 0 BCAERN CC[C@H](C(N)=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000152256804 385038256 /nfs/dbraw/zinc/03/82/56/385038256.db2.gz UUMHESZWQFKSIC-NWDGAFQWSA-N 0 0 249.314 0.799 10 0 BCAERN Cc1cccc(N2CCO[C@H](CO)C2)n1 ZINC000088093852 385038295 /nfs/dbraw/zinc/03/82/95/385038295.db2.gz LKSSJJQSYGLOAN-JTQLQIEISA-N 0 0 208.261 0.588 10 0 BCAERN C/C=C/C=C/C(=O)N1CCO[C@H](CO)C1 ZINC000088093145 385038925 /nfs/dbraw/zinc/03/89/25/385038925.db2.gz IRGHIAUDWGIFJJ-PQSAUHCHSA-N 0 0 211.261 0.338 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccoc2C)C1 ZINC000310536144 385111142 /nfs/dbraw/zinc/11/11/42/385111142.db2.gz RGKMGFBNPUJRIM-UWVGGRQHSA-N 0 0 239.271 0.810 10 0 BCAERN c1cnn(C[C@H]2CN(c3ncccn3)CCO2)c1 ZINC000108949471 385118075 /nfs/dbraw/zinc/11/80/75/385118075.db2.gz VAZGLFVPRVQLQW-LLVKDONJSA-N 0 0 245.286 0.579 10 0 BCAERN Cc1cnn(CCNc2ncnc3nc[nH]c32)c1 ZINC000108949132 385119434 /nfs/dbraw/zinc/11/94/34/385119434.db2.gz BIOPJAOAJPNEAO-UHFFFAOYSA-N 0 0 243.274 0.970 10 0 BCAERN CCOCCNC(=O)[C@]1(OCC)CCOC1 ZINC000401641362 385135557 /nfs/dbraw/zinc/13/55/57/385135557.db2.gz KEJUBBSDSRVNRW-NSHDSACASA-N 0 0 231.292 0.335 10 0 BCAERN Nc1c(Cl)ncnc1N1CC[C@H](O)C1 ZINC000062364630 385137259 /nfs/dbraw/zinc/13/72/59/385137259.db2.gz NVWOXFXDEDSEMG-YFKPBYRVSA-N 0 0 214.656 0.283 10 0 BCAERN CCO[C@]1(C(=O)N2C[C@@H]3C[C@@H]3C2)CCOC1 ZINC000401639330 385090878 /nfs/dbraw/zinc/09/08/78/385090878.db2.gz GWAVGPPUYGEPIY-JFGNBEQYSA-N 0 0 225.288 0.660 10 0 BCAERN CS[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336237172 385096341 /nfs/dbraw/zinc/09/63/41/385096341.db2.gz QNRXFDQZMCSWCA-JGVFFNPUSA-N 0 0 228.317 0.086 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2nnc(C)c(C)n2)C1 ZINC000310510032 385098958 /nfs/dbraw/zinc/09/89/58/385098958.db2.gz LKKUZSSOKFHJBW-VHSXEESVSA-N 0 0 238.291 0.074 10 0 BCAERN CNc1ccc(CS(N)(=O)=O)cc1 ZINC000062796863 385188018 /nfs/dbraw/zinc/18/80/18/385188018.db2.gz AGABHEMSHHNGES-UHFFFAOYSA-N 0 0 200.263 0.517 10 0 BCAERN O=C(Oc1ccccc1)N1CCNC(=O)C1 ZINC000062851142 385190301 /nfs/dbraw/zinc/19/03/01/385190301.db2.gz UIIVQEAFEKCLLI-UHFFFAOYSA-N 0 0 220.228 0.617 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H]2CCOC2)CCOC1 ZINC000401654956 385147860 /nfs/dbraw/zinc/14/78/60/385147860.db2.gz RJHGUISBPLKDKY-KOLCDFICSA-N 0 0 229.276 0.087 10 0 BCAERN C[C@]1(O)CCCN(C(=O)N2CCOCC2)CC1 ZINC000230348546 385173489 /nfs/dbraw/zinc/17/34/89/385173489.db2.gz AZEYZNHCEXANNO-LBPRGKRZSA-N 0 0 242.319 0.676 10 0 BCAERN CCO[C@@]1(C(=O)NCCCCO)CCOC1 ZINC000401665672 385176244 /nfs/dbraw/zinc/17/62/44/385176244.db2.gz XCLBMZCGEKHAGH-NSHDSACASA-N 0 0 231.292 0.071 10 0 BCAERN FCCCN1CCO[C@@H](Cn2cccn2)C1 ZINC000130018706 385210618 /nfs/dbraw/zinc/21/06/18/385210618.db2.gz VCJJHNAJIHWGKO-LLVKDONJSA-N 0 0 227.283 0.944 10 0 BCAERN CS(=O)(=O)c1cccc2c1cc[nH]c2=O ZINC000033358955 385224510 /nfs/dbraw/zinc/22/45/10/385224510.db2.gz HXFOOAHVZUPGTM-UHFFFAOYSA-N 0 0 223.253 0.932 10 0 BCAERN COC(=O)[C@H](O)CNC(=O)[C@H]1CCC[C@H]1C ZINC000300215261 385229931 /nfs/dbraw/zinc/22/99/31/385229931.db2.gz UUVSJCDIPNPAMP-HRDYMLBCSA-N 0 0 229.276 0.073 10 0 BCAERN O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1CNC(=O)C1 ZINC000110367375 385233073 /nfs/dbraw/zinc/23/30/73/385233073.db2.gz KEEMSSZXTXDTBV-QMMMGPOBSA-N 0 0 244.254 0.638 10 0 BCAERN CCO[C@]1(C(=O)N2CC[C@@](C)(O)C2)CCOC1 ZINC000401696763 385238122 /nfs/dbraw/zinc/23/81/22/385238122.db2.gz VVDYYVNKYQJJHH-VXGBXAGGSA-N 0 0 243.303 0.165 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)CCC1CC1 ZINC000308894806 385247720 /nfs/dbraw/zinc/24/77/20/385247720.db2.gz SBTIIIIAJNDJLI-UHFFFAOYSA-N 0 0 233.333 0.931 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178414348 385250348 /nfs/dbraw/zinc/25/03/48/385250348.db2.gz MTDOCDPLONMMEG-RKDXNWHRSA-N 0 0 229.324 0.855 10 0 BCAERN Cn1ccnc(N2CC(n3cccn3)C2)c1=O ZINC000585571071 385318367 /nfs/dbraw/zinc/31/83/67/385318367.db2.gz YNHRTNZRZSZDIE-UHFFFAOYSA-N 0 0 231.259 0.038 10 0 BCAERN O=C1N[C@@](CO)(Cc2ccccc2)CO1 ZINC000238696566 385258704 /nfs/dbraw/zinc/25/87/04/385258704.db2.gz FZRGBQHHOFSILY-LLVKDONJSA-N 0 0 207.229 0.700 10 0 BCAERN CO[C@H](C)CNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190808797 385263354 /nfs/dbraw/zinc/26/33/54/385263354.db2.gz RNTKDJIPZYTMHL-KXUCPTDWSA-N 0 0 215.293 0.953 10 0 BCAERN CCO[C@]1(C(=O)NCC(F)(F)F)CCOC1 ZINC000401704924 385268988 /nfs/dbraw/zinc/26/89/88/385268988.db2.gz GLUZPBFAURRYKL-MRVPVSSYSA-N 0 0 241.209 0.861 10 0 BCAERN O=C([O-])C[NH2+]Cn1cnc2ccccc2c1=O ZINC000033868818 385270140 /nfs/dbraw/zinc/27/01/40/385270140.db2.gz QPCUBTMFBNGLCI-UHFFFAOYSA-N 0 0 233.227 0.028 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H]2C[C@@H]2C)CCOC1 ZINC000401701617 385270708 /nfs/dbraw/zinc/27/07/08/385270708.db2.gz ZYPAIDJVOFUKEW-IQJOONFLSA-N 0 0 213.277 0.707 10 0 BCAERN CCO[C@]1(C(=O)N[C@H]2CCSC2)CCOC1 ZINC000401703502 385272882 /nfs/dbraw/zinc/27/28/82/385272882.db2.gz FNJDNFKDBLYCLQ-GXSJLCMTSA-N 0 0 245.344 0.804 10 0 BCAERN Cc1ccn2c(c1)nc(C)c(CCO)c2=O ZINC000033985930 385273127 /nfs/dbraw/zinc/27/31/27/385273127.db2.gz RCYCYRNOSOZWAZ-UHFFFAOYSA-N 0 0 218.256 0.846 10 0 BCAERN O=Cc1cccc(Br)[n+]1[O-] ZINC000034843414 385290836 /nfs/dbraw/zinc/29/08/36/385290836.db2.gz NUZMPYLFCZJFCG-UHFFFAOYSA-N 0 0 202.007 0.895 10 0 BCAERN Cc1ccnc(NCC(F)(F)CN)n1 ZINC000164928057 385333575 /nfs/dbraw/zinc/33/35/75/385333575.db2.gz WSAGYXDQPOCILW-UHFFFAOYSA-N 0 0 202.208 0.791 10 0 BCAERN COC(C)(C)C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000335360392 385348541 /nfs/dbraw/zinc/34/85/41/385348541.db2.gz WSHRVHTYMJZOEG-IUCAKERBSA-N 0 0 215.293 0.641 10 0 BCAERN C[NH+](C)[C@H]1CCN(C(=O)CCc2ccncn2)C1 ZINC000192345900 385352296 /nfs/dbraw/zinc/35/22/96/385352296.db2.gz GEINWTACDMAPNR-LBPRGKRZSA-N 0 0 248.330 0.572 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@H](CO)C2)c(C)o1 ZINC000168321519 385361699 /nfs/dbraw/zinc/36/16/99/385361699.db2.gz AIJRPKPMCDXFBD-JTQLQIEISA-N 0 0 239.271 0.730 10 0 BCAERN COc1c(CNCCF)c(C)nn1C ZINC000280809605 385372067 /nfs/dbraw/zinc/37/20/67/385372067.db2.gz UEAUWJVMJDMGQS-UHFFFAOYSA-N 0 0 201.245 0.796 10 0 BCAERN CCCNC(=O)C(=O)Nc1ccccc1O ZINC000165381213 385382793 /nfs/dbraw/zinc/38/27/93/385382793.db2.gz FGGWWMOVKCMTHP-UHFFFAOYSA-N 0 0 222.244 0.857 10 0 BCAERN CCCCNC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240128 385424860 /nfs/dbraw/zinc/42/48/60/385424860.db2.gz NXSAUVUAWJDMHO-MRVPVSSYSA-N 0 0 222.292 0.826 10 0 BCAERN OCC1N=NC(=S)N1CC(F)(F)F ZINC000155599851 385398550 /nfs/dbraw/zinc/39/85/50/385398550.db2.gz LTMLBMVIEUSWEV-UHFFFAOYSA-N 0 0 213.184 0.621 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCc2cccnc21)C(N)=O ZINC000193905586 385416256 /nfs/dbraw/zinc/41/62/56/385416256.db2.gz WQKPCNFLRXYTQD-PSASIEDQSA-N 0 0 247.298 0.492 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCc2cccnc21)C(N)=O ZINC000193905623 385416418 /nfs/dbraw/zinc/41/64/18/385416418.db2.gz WQKPCNFLRXYTQD-SCZZXKLOSA-N 0 0 247.298 0.492 10 0 BCAERN CC(C)OCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000182358913 385441727 /nfs/dbraw/zinc/44/17/27/385441727.db2.gz TZNBDCRFLRPTGV-JTQLQIEISA-N 0 0 242.319 0.444 10 0 BCAERN OC[C@H]1C[C@@H](O)C[N@@H+]1Cc1cccc(F)c1 ZINC000179174609 385448680 /nfs/dbraw/zinc/44/86/80/385448680.db2.gz RSQWASCDEVIKNS-VXGBXAGGSA-N 0 0 225.263 0.753 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cc(C)on1 ZINC000171355557 385478844 /nfs/dbraw/zinc/47/88/44/385478844.db2.gz SVVLMBLTMVTQHY-BQBZGAKWSA-N 0 0 224.216 0.731 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1nc(C)no1 ZINC000171389246 385480846 /nfs/dbraw/zinc/48/08/46/385480846.db2.gz HTCXXIVVWYUROH-WDSKDSINSA-N 0 0 225.204 0.126 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCN(C)C[C@H]1C ZINC000257796746 385496637 /nfs/dbraw/zinc/49/66/37/385496637.db2.gz UWQHCIVNXVGWNE-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN O=C([O-])[C@H]1CSC([C@@H]2CC[NH2+]C2)=N1 ZINC000257822853 385499929 /nfs/dbraw/zinc/49/99/29/385499929.db2.gz DWDMFNZYXKBGKV-PHDIDXHHSA-N 0 0 200.263 0.194 10 0 BCAERN Cc1nnc(CN2CC[N@@H+]3CCC[C@@H]3C2)o1 ZINC000171643522 385503781 /nfs/dbraw/zinc/50/37/81/385503781.db2.gz LVOXRRQVVOXIEW-SNVBAGLBSA-N 0 0 222.292 0.658 10 0 BCAERN C[C@@H](NCc1nccc(N)n1)[C@H]1CCCO1 ZINC000183117381 385508273 /nfs/dbraw/zinc/50/82/73/385508273.db2.gz HGCROYOHFAGRBN-RKDXNWHRSA-N 0 0 222.292 0.716 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ncccc1O ZINC000282237250 385536161 /nfs/dbraw/zinc/53/61/61/385536161.db2.gz ROQCTILJDJUMMR-JGVFFNPUSA-N 0 0 249.270 0.184 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000172002218 385540665 /nfs/dbraw/zinc/54/06/65/385540665.db2.gz VQWRCSOXTYMMIY-QMMMGPOBSA-N 0 0 238.291 0.134 10 0 BCAERN CO[C@@H]1C[C@@H](CO)[N@H+](CCSC)C1 ZINC000308255596 385551741 /nfs/dbraw/zinc/55/17/41/385551741.db2.gz IXUMEVILMUUBGO-DTWKUNHWSA-N 0 0 205.323 0.431 10 0 BCAERN Nc1nc(N)nc(COc2ccncc2)n1 ZINC000309483863 385610392 /nfs/dbraw/zinc/61/03/92/385610392.db2.gz FOQWPTGKAJBWKL-UHFFFAOYSA-N 0 0 218.220 0.010 10 0 BCAERN NC(=O)NC(=O)c1ncccc1Br ZINC000231808390 385654501 /nfs/dbraw/zinc/65/45/01/385654501.db2.gz QQKGAZKNJNFADC-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN Nc1nc(Cl)cc(N2C[C@@H](F)C[C@H]2CO)n1 ZINC000309536845 385677453 /nfs/dbraw/zinc/67/74/53/385677453.db2.gz FQPZTZPAKFSPPO-WDSKDSINSA-N 0 0 246.673 0.621 10 0 BCAERN Nc1c2c(cnn2CCO)ccc1CO ZINC000211469699 385684499 /nfs/dbraw/zinc/68/44/99/385684499.db2.gz SCZFMCWPTXOVNM-UHFFFAOYSA-N 0 0 207.233 0.103 10 0 BCAERN O=S1(=O)CC(N[C@H]2C=CCCC2)C1 ZINC000306782231 385749394 /nfs/dbraw/zinc/74/93/94/385749394.db2.gz CFUUHIWFQHPUJQ-QMMMGPOBSA-N 0 0 201.291 0.482 10 0 BCAERN C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000006037248 385759898 /nfs/dbraw/zinc/75/98/98/385759898.db2.gz CNXWPOWVDIUTPS-WCBMZHEXSA-N 0 0 218.256 0.232 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCCSC2)CCOC1 ZINC000334453467 385800006 /nfs/dbraw/zinc/80/00/06/385800006.db2.gz LZYWDHAVZFTFTJ-GXSJLCMTSA-N 0 0 245.344 0.804 10 0 BCAERN CCC(=O)CCCSC[C@H](O)CO ZINC000183890190 385801095 /nfs/dbraw/zinc/80/10/95/385801095.db2.gz QPLUKRFILHQHPB-SECBINFHSA-N 0 0 206.307 0.832 10 0 BCAERN CCOC(=O)CCc1c(C)nc[nH]c1=O ZINC000261268713 385807885 /nfs/dbraw/zinc/80/78/85/385807885.db2.gz NYWUIRGHZCLSAQ-UHFFFAOYSA-N 0 0 210.233 0.986 10 0 BCAERN C[C@H](NC(=S)NN)[C@@H]1CCCOC1 ZINC000306999651 385815652 /nfs/dbraw/zinc/81/56/52/385815652.db2.gz BLHOYPYXIHFTIT-NKWVEPMBSA-N 0 0 203.311 0.139 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccc(CCO)cc2)C1 ZINC000616635930 385818311 /nfs/dbraw/zinc/81/83/11/385818311.db2.gz YEAXZANZKUIIHJ-AWEZNQCLSA-N 0 0 248.326 0.714 10 0 BCAERN O=C1CNCN1C[C@@H]1CCCSC1 ZINC000306828229 385841100 /nfs/dbraw/zinc/84/11/00/385841100.db2.gz IIEZGNWKJMKREQ-QMMMGPOBSA-N 0 0 200.307 0.519 10 0 BCAERN CCCOCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000222245576 385846479 /nfs/dbraw/zinc/84/64/79/385846479.db2.gz KHWLLWWYKCLVFK-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000222245513 385847045 /nfs/dbraw/zinc/84/70/45/385847045.db2.gz KHWLLWWYKCLVFK-NXEZZACHSA-N 0 0 215.293 0.833 10 0 BCAERN Cc1nnc(N[C@H]2CCc3ncnn3C2)o1 ZINC000309693744 385795516 /nfs/dbraw/zinc/79/55/16/385795516.db2.gz KMSJOZPPQPYAGE-ZETCQYMHSA-N 0 0 220.236 0.396 10 0 BCAERN Cn1ncc(C(=O)N[C@H]2CCCC[C@H]2CO)n1 ZINC000285429460 385924071 /nfs/dbraw/zinc/92/40/71/385924071.db2.gz XQYIHKLBSZVWEH-IUCAKERBSA-N 0 0 238.291 0.096 10 0 BCAERN CC(C)(C)NC(=O)O[C@@H]1CNC(=O)C1 ZINC000216130984 385861034 /nfs/dbraw/zinc/86/10/34/385861034.db2.gz FDKPYHCDPRKKOK-LURJTMIESA-N 0 0 200.238 0.400 10 0 BCAERN Cc1cc(=O)c(C(=O)N[C@@H]2C[C@@H]2C)c[nH]1 ZINC000219992556 385952799 /nfs/dbraw/zinc/95/27/99/385952799.db2.gz ZYKFHPBWRYYBPB-IMTBSYHQSA-N 0 0 206.245 0.822 10 0 BCAERN [NH3+]CC1([N-]C(=O)C(F)(F)F)CCOCC1 ZINC000575542004 385955313 /nfs/dbraw/zinc/95/53/13/385955313.db2.gz KIQKTTCWUWJUQX-UHFFFAOYSA-N 0 0 226.198 0.173 10 0 BCAERN O=C(CNc1ccnc(Cl)n1)NC1CC1 ZINC000051849562 385956652 /nfs/dbraw/zinc/95/66/52/385956652.db2.gz WXJUCGRGUIZPQG-UHFFFAOYSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCC1(CO)COC1 ZINC000345190776 386055924 /nfs/dbraw/zinc/05/59/24/386055924.db2.gz AOOACKLJTMHCLD-ZJUUUORDSA-N 0 0 227.304 0.548 10 0 BCAERN OCC[C@H]1CCN(c2cc(CO)ccn2)C1 ZINC000159753374 386008281 /nfs/dbraw/zinc/00/82/81/386008281.db2.gz LRMPUOZEZKMHBK-SNVBAGLBSA-N 0 0 222.288 0.783 10 0 BCAERN C[C@@H]1CSC[C@@H]1N1CN[C@@H](C)C1=O ZINC000306848998 386023523 /nfs/dbraw/zinc/02/35/23/386023523.db2.gz MIVKJCYAJMEAGP-CSMHCCOUSA-N 0 0 200.307 0.516 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000190399851 386102796 /nfs/dbraw/zinc/10/27/96/386102796.db2.gz HXIOWIJPYLTLHE-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1C(=O)NN[C@]12CCCS[C@H]2C ZINC000575564592 386060324 /nfs/dbraw/zinc/06/03/24/386060324.db2.gz VXQRUQLDKDCFNN-BKPPORCPSA-N 0 0 200.307 0.911 10 0 BCAERN Cn1ncc(Cl)c1[C@@H]1CC(=O)NN1 ZINC000575580004 386221708 /nfs/dbraw/zinc/22/17/08/386221708.db2.gz QKXJJKFUWBHGMV-YFKPBYRVSA-N 0 0 200.629 0.139 10 0 BCAERN CC[C@H](NC(=O)c1csc(Cl)n1)C(N)=O ZINC000297914456 386286539 /nfs/dbraw/zinc/28/65/39/386286539.db2.gz XEPPRMJOIHYLPB-BYPYZUCNSA-N 0 0 247.707 0.790 10 0 BCAERN CC(C)n1ccnc1CN(CCO)C[C@@H](C)O ZINC000289379461 386293691 /nfs/dbraw/zinc/29/36/91/386293691.db2.gz CCZAEMGBKSOCNZ-LLVKDONJSA-N 0 0 241.335 0.639 10 0 BCAERN CO[C@]1(C(=O)Nc2nnc(C)s2)CCOC1 ZINC000276429540 386321332 /nfs/dbraw/zinc/32/13/32/386321332.db2.gz HIYAUUQRAPSVLU-SECBINFHSA-N 0 0 243.288 0.591 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@H](C)O[C@H](COC)C1 ZINC000188152662 386267038 /nfs/dbraw/zinc/26/70/38/386267038.db2.gz RKQDGCMNDYBVFP-DCAQKATOSA-N 0 0 245.319 0.531 10 0 BCAERN Cn1cnc(C(=O)NC[C@@H]2CCC[C@@H]2O)c1 ZINC000226554863 386331834 /nfs/dbraw/zinc/33/18/34/386331834.db2.gz SFWODAAABUNLOV-WPRPVWTQSA-N 0 0 223.276 0.311 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1C[C@H](O)CC[C@H]1C ZINC000399194141 386450982 /nfs/dbraw/zinc/45/09/82/386450982.db2.gz ALIMEZDGAIQZHF-YTWAJWBKSA-N 0 0 227.304 0.783 10 0 BCAERN CS(=O)(=O)Cc1nc(F)cc(F)n1 ZINC000575600119 386402664 /nfs/dbraw/zinc/40/26/64/386402664.db2.gz KTOXESDSMZKSAU-UHFFFAOYSA-N 0 0 208.189 0.299 10 0 BCAERN COC[C@](C)([NH2+]Cc1cnn(C)c1C)C(=O)[O-] ZINC000417592789 386418419 /nfs/dbraw/zinc/41/84/19/386418419.db2.gz UHODCHPJCFHCKK-NSHDSACASA-N 0 0 241.291 0.308 10 0 BCAERN Nc1ccccc1CN1CCC(=O)CC1=O ZINC000299889978 386498488 /nfs/dbraw/zinc/49/84/88/386498488.db2.gz RVQNERINPFFCHU-UHFFFAOYSA-N 0 0 218.256 0.960 10 0 BCAERN CCN(CC)C(=O)C[N@@H+]1C[C@H](O)CC[C@@H]1C ZINC000399207786 386455250 /nfs/dbraw/zinc/45/52/50/386455250.db2.gz DXQWNYJRCCODKD-WDEREUQCSA-N 0 0 228.336 0.700 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)[C@H](C(N)=O)C1 ZINC000188453323 386579695 /nfs/dbraw/zinc/57/96/95/386579695.db2.gz KOTMJANXABYTLN-GUBZILKMSA-N 0 0 240.303 0.278 10 0 BCAERN Cc1nc(CS(C)(=O)=O)nc(N)c1C ZINC000052789409 386596110 /nfs/dbraw/zinc/59/61/10/386596110.db2.gz ZQGLEFIWRYCSDN-UHFFFAOYSA-N 0 0 215.278 0.220 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)Cc1ccn(C)n1 ZINC000335455943 386533719 /nfs/dbraw/zinc/53/37/19/386533719.db2.gz VIEBLTCELUUFHC-KOLCDFICSA-N 0 0 237.303 0.334 10 0 BCAERN Cn1nnc(C(=O)[C@]2(C)CCCCO2)n1 ZINC000307250838 386552408 /nfs/dbraw/zinc/55/24/08/386552408.db2.gz QAAOYCQJZXEUET-VIFPVBQESA-N 0 0 210.237 0.352 10 0 BCAERN COC(=O)Cc1c(O)c(N)ccc1OC ZINC000575639935 386564247 /nfs/dbraw/zinc/56/42/47/386564247.db2.gz LKMNIFSARHWVMO-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CC(C)n1nnnc1CSCCO ZINC000336646715 386639875 /nfs/dbraw/zinc/63/98/75/386639875.db2.gz CVUHOLSOUWOZKG-UHFFFAOYSA-N 0 0 202.283 0.480 10 0 BCAERN O=S(=O)(NC1CCCC1)N1CC[C@@H](CO)C1 ZINC000349584286 386648285 /nfs/dbraw/zinc/64/82/85/386648285.db2.gz SLRMXLFNCJXBOD-SECBINFHSA-N 0 0 248.348 0.078 10 0 BCAERN CCN1C(=S)N=NC1[C@@H]1[C@H]2COC[C@H]21 ZINC000307428341 386650583 /nfs/dbraw/zinc/65/05/83/386650583.db2.gz UCENPMZVEXXYCD-ZMONIFLSSA-N 0 0 211.290 0.947 10 0 BCAERN C[C@@H]1OCC[C@H]1NS(=O)(=O)C1CC1 ZINC000121412947 386711568 /nfs/dbraw/zinc/71/15/68/386711568.db2.gz HDFJAKPRZQNZCD-POYBYMJQSA-N 0 0 205.279 0.246 10 0 BCAERN Cc1cnn(CCNCc2cocn2)c1 ZINC000192309427 386755976 /nfs/dbraw/zinc/75/59/76/386755976.db2.gz XVQOUUKBAGAUGZ-UHFFFAOYSA-N 0 0 206.249 0.969 10 0 BCAERN CO[C@@]1(C(=O)N(CCO)CC2CC2)CCOC1 ZINC000340762310 386765307 /nfs/dbraw/zinc/76/53/07/386765307.db2.gz XLQXJSHDIRNHBD-LBPRGKRZSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2C)C[C@H]1O ZINC000395285212 386806600 /nfs/dbraw/zinc/80/66/00/386806600.db2.gz JWDJQRHGSLYYRE-LNFKQOIKSA-N 0 0 227.304 0.641 10 0 BCAERN Cn1ncc(NC(N)=S)c1Br ZINC000575452300 386810058 /nfs/dbraw/zinc/81/00/58/386810058.db2.gz UVJDBJLUVJCKLZ-UHFFFAOYSA-N 0 0 235.110 0.838 10 0 BCAERN CO[C@@H](C)c1nc(=NC[C@@H](C)C[NH3+])s[n-]1 ZINC000336671856 386815091 /nfs/dbraw/zinc/81/50/91/386815091.db2.gz GHXCYPFYAXRRLJ-BQBZGAKWSA-N 0 0 230.337 0.674 10 0 BCAERN CO[C@H](C)c1nc(=NC[C@@H](C)C[NH3+])s[n-]1 ZINC000336671880 386815388 /nfs/dbraw/zinc/81/53/88/386815388.db2.gz GHXCYPFYAXRRLJ-NKWVEPMBSA-N 0 0 230.337 0.674 10 0 BCAERN O=C1C[C@@H](c2ccc(Br)cn2)NN1 ZINC000575454291 386836673 /nfs/dbraw/zinc/83/66/73/386836673.db2.gz VZCWMDNRAIITIU-ZETCQYMHSA-N 0 0 242.076 0.910 10 0 BCAERN Cc1cnc(NC[C@@](C)(O)c2cnn(C)c2)nc1 ZINC000301822734 386881422 /nfs/dbraw/zinc/88/14/22/386881422.db2.gz CBCXNHRTRNBUOZ-GFCCVEGCSA-N 0 0 247.302 0.838 10 0 BCAERN COC(=O)[C@H](C)N1C[C@H](C)C[C@@H](O)C1 ZINC000307652831 533199545 /nfs/dbraw/zinc/19/95/45/533199545.db2.gz TYVBIYSIYXTGBX-HRDYMLBCSA-N 0 0 201.266 0.251 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(C)c(C)nn1 ZINC000302308934 386919068 /nfs/dbraw/zinc/91/90/68/386919068.db2.gz OQBJWARYAIMWHV-JTQLQIEISA-N 0 0 225.292 0.537 10 0 BCAERN Cn1cc(Oc2ncnc3c2cnn3C)cn1 ZINC000302761428 386936816 /nfs/dbraw/zinc/93/68/16/386936816.db2.gz KHOQFDVJHFCLCS-UHFFFAOYSA-N 0 0 230.231 0.889 10 0 BCAERN CO[C@H](C)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398775339 386989109 /nfs/dbraw/zinc/98/91/09/386989109.db2.gz LTHKTHGCTMCGLR-VPOLOUISSA-N 0 0 227.304 0.641 10 0 BCAERN CCS(=O)(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398766770 386989251 /nfs/dbraw/zinc/98/92/51/386989251.db2.gz FEPVMRXEQDQBPW-GUBZILKMSA-N 0 0 233.333 0.429 10 0 BCAERN NNCCc1ccncc1Br ZINC000575575848 387005424 /nfs/dbraw/zinc/00/54/24/387005424.db2.gz NZQADZFOCNHGMI-UHFFFAOYSA-N 0 0 216.082 0.850 10 0 BCAERN O[C@H](c1cscn1)[C@H]1COCCN1 ZINC000575462275 387033512 /nfs/dbraw/zinc/03/35/12/387033512.db2.gz NBUMVXTUXJVKCV-SVRRBLITSA-N 0 0 200.263 0.165 10 0 BCAERN O[C@H](c1ccsn1)[C@H]1COCCN1 ZINC000575462346 387034055 /nfs/dbraw/zinc/03/40/55/387034055.db2.gz FBJCUKIRKFQJPS-HTQZYQBOSA-N 0 0 200.263 0.165 10 0 BCAERN Cn1nnnc1-c1nnc(Br)s1 ZINC000575462943 387042058 /nfs/dbraw/zinc/04/20/58/387042058.db2.gz QIRBPVCPYIFTTK-UHFFFAOYSA-N 0 0 247.081 0.491 10 0 BCAERN CC(C)[C@H](C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000096832822 387053405 /nfs/dbraw/zinc/05/34/05/387053405.db2.gz DXXRXOXRNVOCCX-RKDXNWHRSA-N 0 0 212.293 0.531 10 0 BCAERN C[S@@](=O)c1nccc(Br)n1 ZINC000575432079 387057085 /nfs/dbraw/zinc/05/70/85/387057085.db2.gz CAXNBQAKQAKIHM-SNVBAGLBSA-N 0 0 221.079 0.977 10 0 BCAERN Cn1ncc(N[C@@H]2CNOC2)c1Br ZINC000575464668 387059924 /nfs/dbraw/zinc/05/99/24/387059924.db2.gz YGJHRRCVCJQGBQ-RXMQYKEDSA-N 0 0 247.096 0.498 10 0 BCAERN Nc1snnc1CN1CC[C@@H](F)C1 ZINC000575456104 387027686 /nfs/dbraw/zinc/02/76/86/387027686.db2.gz BUUUOHWMTOWTGA-RXMQYKEDSA-N 0 0 202.258 0.664 10 0 BCAERN C[C@H]1CC[C@]2(CS1)NC(=S)NC2=O ZINC000575577170 387028350 /nfs/dbraw/zinc/02/83/50/387028350.db2.gz ZOXJCVQESFXYAI-YLWLKBPMSA-N 0 0 216.331 0.645 10 0 BCAERN COC[C@](CC1CC1)(ON)C(=O)OC ZINC000536960481 387130716 /nfs/dbraw/zinc/13/07/16/387130716.db2.gz PRWCOHCRAVOFGK-VIFPVBQESA-N 0 0 203.238 0.235 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@@H](CCO)C2)O1 ZINC000228370984 387091441 /nfs/dbraw/zinc/09/14/41/387091441.db2.gz NDWUHCKGFFFUMN-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1cnc(N2CC[C@@H](N3CCOCC3)C2)nc1 ZINC000127345285 387100359 /nfs/dbraw/zinc/10/03/59/387100359.db2.gz STLNNPXTHNMBKE-GFCCVEGCSA-N 0 0 248.330 0.696 10 0 BCAERN CCN(CC)C(=O)NC[C@@H](C)N1CCOCC1 ZINC000071932430 387122491 /nfs/dbraw/zinc/12/24/91/387122491.db2.gz LJLKSUWSIWKFMJ-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN Cn1ncc(Br)c1C1N=NC(=O)O1 ZINC000575585295 387141937 /nfs/dbraw/zinc/14/19/37/387141937.db2.gz KNIZBUNSTFCBLH-UHFFFAOYSA-N 0 0 245.036 0.938 10 0 BCAERN C[C@@H]1CN[C@H](c2ccc(F)cc2)C(=O)N1 ZINC000108319560 387154379 /nfs/dbraw/zinc/15/43/79/387154379.db2.gz BKQJMUPISSYQPW-GMSGAONNSA-N 0 0 208.236 0.975 10 0 BCAERN CC(C)(C)OC(=O)C1(N)CCS(=O)(=O)CC1 ZINC000253182176 387158073 /nfs/dbraw/zinc/15/80/73/387158073.db2.gz IHJVWNZTZKIONN-UHFFFAOYSA-N 0 0 249.332 0.234 10 0 BCAERN O=S(=O)([C@H]1CCOC1)N1[C@@H]2CCCC[C@@H]21 ZINC000536949941 387161164 /nfs/dbraw/zinc/16/11/64/387161164.db2.gz FENUZGDALQAXBT-GKDVJIACSA-N 0 0 231.317 0.732 10 0 BCAERN C[C@@H]1C[C@@H](NC(=S)NN)C[C@H](C)O1 ZINC000575478433 387163335 /nfs/dbraw/zinc/16/33/35/387163335.db2.gz FSWGKYXKBHJHEX-KVSKUHBBSA-N 0 0 203.311 0.280 10 0 BCAERN OCc1c(Br)nc2n1CCOC2 ZINC000536955964 387169035 /nfs/dbraw/zinc/16/90/35/387169035.db2.gz WKRWBCONKGIOQJ-UHFFFAOYSA-N 0 0 233.065 0.668 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC(n2cccn2)C1 ZINC000360262765 387252811 /nfs/dbraw/zinc/25/28/11/387252811.db2.gz VBOYESSDFIFVNM-SECBINFHSA-N 0 0 221.260 0.303 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCCc1nnc[nH]1 ZINC000230173630 387240036 /nfs/dbraw/zinc/24/00/36/387240036.db2.gz DZAACXVBIJVKAN-BDAKNGLRSA-N 0 0 222.292 0.900 10 0 BCAERN O=C(c1ccccn1)N1C[C@@H](F)C[C@@H]1CO ZINC000336424580 387254673 /nfs/dbraw/zinc/25/46/73/387254673.db2.gz AUJIOCVFFZDGPR-DTWKUNHWSA-N 0 0 224.235 0.627 10 0 BCAERN O=C(c1ccccn1)N1C[C@H](F)C[C@H]1CO ZINC000336424579 387255159 /nfs/dbraw/zinc/25/51/59/387255159.db2.gz AUJIOCVFFZDGPR-BDAKNGLRSA-N 0 0 224.235 0.627 10 0 BCAERN O=C1NC(=S)NC1=Cc1ccccn1 ZINC000100438085 387270100 /nfs/dbraw/zinc/27/01/00/387270100.db2.gz DRMFCOHNVXPTHL-ALCCZGGFSA-N 0 0 205.242 0.427 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)OC2CCC2)C1 ZINC000322180054 387293093 /nfs/dbraw/zinc/29/30/93/387293093.db2.gz HDFRRWFRJKSUNZ-WCBMZHEXSA-N 0 0 229.276 0.757 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@H]1CCC(=O)N[C@H]1C ZINC000392888652 387297014 /nfs/dbraw/zinc/29/70/14/387297014.db2.gz YAZHWICRRLSYAW-GUBZILKMSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NCC(=O)OC(C)(C)C ZINC000392936579 387302973 /nfs/dbraw/zinc/30/29/73/387302973.db2.gz RUMLCALKQOVDEG-RKDXNWHRSA-N 0 0 242.319 0.585 10 0 BCAERN CN(C)C(=O)c1cn(C)c(Br)n1 ZINC000575599648 387355109 /nfs/dbraw/zinc/35/51/09/387355109.db2.gz XSHMDUZVCZJLCT-UHFFFAOYSA-N 0 0 232.081 0.884 10 0 BCAERN CC(C)[C@@H]1C[C@H](NC(=S)NN)CO1 ZINC000575502331 387355095 /nfs/dbraw/zinc/35/50/95/387355095.db2.gz VTBLNVQXLUDYTL-BQBZGAKWSA-N 0 0 203.311 0.138 10 0 BCAERN COC(=O)c1cncc(NCC(F)(F)CN)n1 ZINC000162665404 387358551 /nfs/dbraw/zinc/35/85/51/387358551.db2.gz YTSPISVTKQMZDD-UHFFFAOYSA-N 0 0 246.217 0.269 10 0 BCAERN O=C1NCC[S@](=O)[C@@H]1c1ccccc1 ZINC000575601589 387362682 /nfs/dbraw/zinc/36/26/82/387362682.db2.gz FAZHBQBWCKPWCG-OTYXRUKQSA-N 0 0 209.270 0.606 10 0 BCAERN C[C@H](CNC(=O)[C@H]1CNC(=O)C1)CC(F)F ZINC000648473583 387365560 /nfs/dbraw/zinc/36/55/60/387365560.db2.gz CNSWUZLVAOSVOK-NKWVEPMBSA-N 0 0 234.246 0.530 10 0 BCAERN NC(=O)c1c(O)cc(O)cc1Br ZINC000575685277 387370912 /nfs/dbraw/zinc/37/09/12/387370912.db2.gz DHMCWKNTWOEJGC-UHFFFAOYSA-N 0 0 232.033 0.959 10 0 BCAERN NC(=O)NC(=O)c1occc1Br ZINC000575507289 387375314 /nfs/dbraw/zinc/37/53/14/387375314.db2.gz LQJWEKIXSSRAKZ-UHFFFAOYSA-N 0 0 233.021 0.851 10 0 BCAERN C[C@](N)(C(N)=O)c1cncc(Br)c1 ZINC000575500028 387349865 /nfs/dbraw/zinc/34/98/65/387349865.db2.gz PUKMFQBYJUMFSF-MRVPVSSYSA-N 0 0 244.092 0.503 10 0 BCAERN O[C@@H]1CSC[C@H]1Cc1csnn1 ZINC000306576276 387437939 /nfs/dbraw/zinc/43/79/39/387437939.db2.gz KHDHFTROQSGHPS-IYSWYEEDSA-N 0 0 202.304 0.805 10 0 BCAERN Cc1noc(CN(C)[C@H]2CCC[C@@H]2O)n1 ZINC000352699135 387443241 /nfs/dbraw/zinc/44/32/41/387443241.db2.gz OTMIZGSQZLDMTB-IUCAKERBSA-N 0 0 211.265 0.723 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(F)c1O ZINC000575704974 387409193 /nfs/dbraw/zinc/40/91/93/387409193.db2.gz DSSHERYMBWWTHC-UHFFFAOYSA-N 0 0 221.209 0.187 10 0 BCAERN CC[C@H](NC(=O)CCOC(C)C)C(N)=O ZINC000355270916 387509602 /nfs/dbraw/zinc/50/96/02/387509602.db2.gz XTSVURKVNYIWOM-QMMMGPOBSA-N 0 0 216.281 0.182 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000422003120 387526108 /nfs/dbraw/zinc/52/61/08/387526108.db2.gz IPDVFASDXFRINY-ZRUFSTJUSA-N 0 0 227.304 0.783 10 0 BCAERN NNC(=S)N[C@@H]1COC2(CCC2)C1 ZINC000575524846 387528959 /nfs/dbraw/zinc/52/89/59/387528959.db2.gz VUNIAMOVPQQGCT-LURJTMIESA-N 0 0 201.295 0.036 10 0 BCAERN O=C1NCC[C@H]1Nc1nsnc1Cl ZINC000575526769 387537090 /nfs/dbraw/zinc/53/70/90/387537090.db2.gz XSYGMMGYVKBUEO-GSVOUGTGSA-N 0 0 218.669 0.492 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCCC[C@H]2CO)nn1 ZINC000310504247 387537852 /nfs/dbraw/zinc/53/78/52/387537852.db2.gz NLQXBVSTAKMTLP-IUCAKERBSA-N 0 0 238.291 0.096 10 0 BCAERN CO[C@@]1(C(=O)Nc2cnccn2)CCOC1 ZINC000355478584 387540965 /nfs/dbraw/zinc/54/09/65/387540965.db2.gz SXYQWGFTBIOSRO-JTQLQIEISA-N 0 0 223.232 0.221 10 0 BCAERN C[C@@H]1CC[C@@]2(CS1)OC(=N)NC2=O ZINC000575534014 387556608 /nfs/dbraw/zinc/55/66/08/387556608.db2.gz GIQVLHZKHJQRDB-XRGYYRRGSA-N 0 0 200.263 0.722 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1C(=O)CN[C@H]1C ZINC000575548355 387645553 /nfs/dbraw/zinc/64/55/53/387645553.db2.gz CVISCLBLINGJKP-GJMOJQLCSA-N 0 0 200.307 0.658 10 0 BCAERN CS[C@@H]1CC[C@H]1N1C(=O)CN[C@@H]1C ZINC000575548356 387646401 /nfs/dbraw/zinc/64/64/01/387646401.db2.gz CVISCLBLINGJKP-XLPZGREQSA-N 0 0 200.307 0.658 10 0 BCAERN CC(C)c1nccnc1S(N)(=O)=O ZINC000575551408 387650302 /nfs/dbraw/zinc/65/03/02/387650302.db2.gz GQPLEUWSIAHLGT-UHFFFAOYSA-N 0 0 201.251 0.247 10 0 BCAERN CO[C@@H]1CCCC[C@@]12C[NH2+]C[C@H]2C(=O)[O-] ZINC000300213906 387651307 /nfs/dbraw/zinc/65/13/07/387651307.db2.gz GHBUNTYAJIKSBM-NGZCFLSTSA-N 0 0 213.277 0.866 10 0 BCAERN C[C@@H]1CC[C@@H](N(C)S(N)(=O)=O)CS1 ZINC000575552029 387652274 /nfs/dbraw/zinc/65/22/74/387652274.db2.gz LPQKMBNBSNRXAS-RNFRBKRXSA-N 0 0 224.351 0.406 10 0 BCAERN Cc1csc([C@H]2C[C@@H]2S(N)(=O)=O)n1 ZINC000575562090 387700707 /nfs/dbraw/zinc/70/07/07/387700707.db2.gz RWUAGKFHXKQMHR-WDSKDSINSA-N 0 0 218.303 0.596 10 0 BCAERN NC1(c2cscn2)COCCOC1 ZINC000575566881 387734118 /nfs/dbraw/zinc/73/41/18/387734118.db2.gz HEJQHNIJSHFDBH-UHFFFAOYSA-N 0 0 200.263 0.344 10 0 BCAERN C[C@@H]1C(=O)NN[C@@]12CCCSCC2 ZINC000575567199 387736746 /nfs/dbraw/zinc/73/67/46/387736746.db2.gz OAKHHDPLRPBLOI-VXNVDRBHSA-N 0 0 200.307 0.913 10 0 BCAERN CC[C@]1(C)COCC[N@@H+]1[C@H](C)C(=O)[O-] ZINC000306308000 387769765 /nfs/dbraw/zinc/76/97/65/387769765.db2.gz KKPGOQHYYMBBAH-PSASIEDQSA-N 0 0 201.266 0.960 10 0 BCAERN CC(C)COCCNc1ccc(C(N)=O)nn1 ZINC000075046976 387832079 /nfs/dbraw/zinc/83/20/79/387832079.db2.gz DLIRZISGCLAGDX-UHFFFAOYSA-N 0 0 238.291 0.660 10 0 BCAERN COC(=O)Cc1cc(OC)c(N)c([N+](=O)[O-])c1 ZINC000575638774 387833474 /nfs/dbraw/zinc/83/34/74/387833474.db2.gz CNVLAEBDGUFQBJ-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc(N)c(N)c(OC)c1 ZINC000575638474 387833973 /nfs/dbraw/zinc/83/39/73/387833973.db2.gz TZQMAUWDNJYFHP-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN CCOCCOCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000056967362 387836209 /nfs/dbraw/zinc/83/62/09/387836209.db2.gz FIACGLZEGMFGLZ-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)Cc1ccc([N+](=O)[O-])c(OC)c1N ZINC000575640882 387839954 /nfs/dbraw/zinc/83/99/54/387839954.db2.gz QLGBMXVVIHDHOY-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1c(N)cc(O)cc1OC ZINC000575640832 387840059 /nfs/dbraw/zinc/84/00/59/387840059.db2.gz YAYTXMDIMSBNDL-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1cc(OC)c([N+](=O)[O-])cc1N ZINC000575641557 387845468 /nfs/dbraw/zinc/84/54/68/387845468.db2.gz WMAAJBKGCPSVMN-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)C1CC1 ZINC000162016511 387846417 /nfs/dbraw/zinc/84/64/17/387846417.db2.gz HKEZENFPNFYKTR-WCBMZHEXSA-N 0 0 213.277 0.252 10 0 BCAERN CCOc1cc(C(N)=O)c(O)cc1C#N ZINC000575643124 387866050 /nfs/dbraw/zinc/86/60/50/387866050.db2.gz COXUYWYWFDHNTK-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN CS[C@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000194610412 387886160 /nfs/dbraw/zinc/88/61/60/387886160.db2.gz CWDRVAILUOPAPU-BDAKNGLRSA-N 0 0 232.349 0.185 10 0 BCAERN O=C(C1=COCCO1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195316317 387918749 /nfs/dbraw/zinc/91/87/49/387918749.db2.gz WZYNZWRZTUQKPV-JTQLQIEISA-N 0 0 238.287 0.181 10 0 BCAERN Cc1csc([C@@H]2CN(CC(N)=O)CCO2)n1 ZINC000195394610 387913958 /nfs/dbraw/zinc/91/39/58/387913958.db2.gz VNYVLBFEOQVVOI-QMMMGPOBSA-N 0 0 241.316 0.310 10 0 BCAERN Cc1nc(C[C@@H]2CCCN(CC(N)=O)C2)no1 ZINC000195517790 387922954 /nfs/dbraw/zinc/92/29/54/387922954.db2.gz ZALOPQORGXWLML-VIFPVBQESA-N 0 0 238.291 0.118 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2CO)[nH]n1 ZINC000269107527 177812840 /nfs/dbraw/zinc/81/28/40/177812840.db2.gz IXGDGLRZFWUSKS-UWVGGRQHSA-N 0 0 237.303 0.999 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccncc1 ZINC000082279050 388021938 /nfs/dbraw/zinc/02/19/38/388021938.db2.gz YIOHBRLZWYZKOI-JTQLQIEISA-N 0 0 243.270 0.418 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(C)C ZINC000066237115 388027076 /nfs/dbraw/zinc/02/70/76/388027076.db2.gz JMZLHYPDJJEOCL-YUMQZZPRSA-N 0 0 200.282 0.672 10 0 BCAERN CCc1nsc(N2CC[NH2+][C@H](C)C2)n1 ZINC000083651606 388057645 /nfs/dbraw/zinc/05/76/45/388057645.db2.gz NDDZJOBGGCSRHN-SSDOTTSWSA-N 0 0 212.322 0.899 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@H]1C(=O)NCC[C@H]1C ZINC000195178121 388115126 /nfs/dbraw/zinc/11/51/26/388115126.db2.gz OMPZYHMAFCNXKR-JLIMGVALSA-N 0 0 242.319 0.034 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163858234 388095914 /nfs/dbraw/zinc/09/59/14/388095914.db2.gz UIGRPVDJNYQAKJ-GXSJLCMTSA-N 0 0 243.303 0.823 10 0 BCAERN CC(C)Cn1ccnc(NC[C@H](C)CO)c1=O ZINC000086631239 388106027 /nfs/dbraw/zinc/10/60/27/388106027.db2.gz GFWFBRFLWKOMLY-JTQLQIEISA-N 0 0 239.319 0.940 10 0 BCAERN Cc1nc(N)nc(NC[C@H](O)C(C)(C)C)n1 ZINC000324426016 388118680 /nfs/dbraw/zinc/11/86/80/388118680.db2.gz VAMZPFIFJRYOFR-ZETCQYMHSA-N 0 0 225.296 0.581 10 0 BCAERN CC(=O)CSCC(=O)N[C@@H]1C[C@@H]1C ZINC000336662390 388260512 /nfs/dbraw/zinc/26/05/12/388260512.db2.gz WGIHYDPBQHGYGH-POYBYMJQSA-N 0 0 201.291 0.833 10 0 BCAERN CO[C@@]1(C(=O)NCC=C(C)C)CCOC1 ZINC000276714236 388350677 /nfs/dbraw/zinc/35/06/77/388350677.db2.gz QWDCOGLNAQOMTM-NSHDSACASA-N 0 0 213.277 0.874 10 0 BCAERN CO[C@]1(C(=O)Nc2cncnc2)CCOC1 ZINC000277074558 388352277 /nfs/dbraw/zinc/35/22/77/388352277.db2.gz FDDVAZBZDGWKIO-SNVBAGLBSA-N 0 0 223.232 0.221 10 0 BCAERN CO[C@@]1(C(=O)Nc2nc(C)ns2)CCOC1 ZINC000277208176 388353441 /nfs/dbraw/zinc/35/34/41/388353441.db2.gz OKHAVWLQEBIDAC-VIFPVBQESA-N 0 0 243.288 0.591 10 0 BCAERN Nc1cnc(C(=O)N[C@H]2CCC[C@H](O)C2)cn1 ZINC000646417359 388354007 /nfs/dbraw/zinc/35/40/07/388354007.db2.gz GRUKLBIOVULYLF-YUMQZZPRSA-N 0 0 236.275 0.092 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C[C@@H]1CCCO1 ZINC000337795286 388359507 /nfs/dbraw/zinc/35/95/07/388359507.db2.gz VROAQYAGXDBLQV-LPEHRKFASA-N 0 0 240.303 0.339 10 0 BCAERN CN(C[C@H]1CCC[C@@H]1O)C(=O)N1CCOCC1 ZINC000305372781 388369825 /nfs/dbraw/zinc/36/98/25/388369825.db2.gz YCOWZMWTPKZEIV-MNOVXSKESA-N 0 0 242.319 0.531 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Nc1ccc(C(N)=O)nc1 ZINC000163940212 388370802 /nfs/dbraw/zinc/37/08/02/388370802.db2.gz KTTNHUJNSPUDHH-RCOVLWMOSA-N 0 0 234.259 0.710 10 0 BCAERN CC[C@@](C)(O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000164556096 388380224 /nfs/dbraw/zinc/38/02/24/388380224.db2.gz WJUCSRYNOQNFCT-GXSJLCMTSA-N 0 0 215.293 0.944 10 0 BCAERN Cc1ccnc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000294151444 388395379 /nfs/dbraw/zinc/39/53/79/388395379.db2.gz OSLDGMJAJQBYOP-SECBINFHSA-N 0 0 233.271 0.142 10 0 BCAERN CCN(CC)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000334607530 388445582 /nfs/dbraw/zinc/44/55/82/388445582.db2.gz ASQKPAZDBHRDDU-RKDXNWHRSA-N 0 0 227.308 0.705 10 0 BCAERN CCN(CC)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000334607529 388445601 /nfs/dbraw/zinc/44/56/01/388445601.db2.gz ASQKPAZDBHRDDU-IUCAKERBSA-N 0 0 227.308 0.705 10 0 BCAERN O=C(NC[C@@H]1CCCC1(F)F)[C@@H]1CNC(=O)C1 ZINC000335416450 388449897 /nfs/dbraw/zinc/44/98/97/388449897.db2.gz NXQBEDHKRHJJPQ-YUMQZZPRSA-N 0 0 246.257 0.674 10 0 BCAERN CSCCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337794948 388473869 /nfs/dbraw/zinc/47/38/69/388473869.db2.gz VOYXGQZQZSHLBO-DTWKUNHWSA-N 0 0 244.360 0.913 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCO[C@@H]1C ZINC000134587833 388478493 /nfs/dbraw/zinc/47/84/93/388478493.db2.gz USCYTWVATSPFHV-VXNVDRBHSA-N 0 0 209.249 0.625 10 0 BCAERN [NH3+][C@H](C[C@@H]1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000039614649 388410584 /nfs/dbraw/zinc/41/05/84/388410584.db2.gz JBDGUPLULOTIQJ-VXNVDRBHSA-N 0 0 234.255 0.914 10 0 BCAERN CCOCCOC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000040166494 388412670 /nfs/dbraw/zinc/41/26/70/388412670.db2.gz WZWKQJAGPPCDIL-QMMMGPOBSA-N 0 0 249.288 0.060 10 0 BCAERN O=C(NCC1=CCCCC1)[C@@H]1CNC(=O)C1 ZINC000295912284 388415267 /nfs/dbraw/zinc/41/52/67/388415267.db2.gz YNUYVJCIJZMAML-JTQLQIEISA-N 0 0 222.288 0.739 10 0 BCAERN Cc1cnn(CCNC(=O)Cc2cc[nH]n2)c1 ZINC000173677648 388427371 /nfs/dbraw/zinc/42/73/71/388427371.db2.gz SBMIMHXNBXPCKT-UHFFFAOYSA-N 0 0 233.275 0.274 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H]1Cn1ccnc1 ZINC000173733195 388428746 /nfs/dbraw/zinc/42/87/46/388428746.db2.gz NTMRRGPYUMPKMW-JTQLQIEISA-N 0 0 243.332 0.697 10 0 BCAERN CC[C@](C)(O)CN1C[C@@H](C)S(=O)(=O)[C@H](C)C1 ZINC000352711637 388538626 /nfs/dbraw/zinc/53/86/26/388538626.db2.gz XBQPMNIWJDHSHT-MXWKQRLJSA-N 0 0 249.376 0.655 10 0 BCAERN CC[C@H](NC(=O)CC[C@H]1CCOC1)C(N)=O ZINC000355271971 388546078 /nfs/dbraw/zinc/54/60/78/388546078.db2.gz LXRQEGISDMIUHZ-IUCAKERBSA-N 0 0 228.292 0.183 10 0 BCAERN COC(=O)C1=CC(Cl)Cn2ccnc21 ZINC000066054915 388547549 /nfs/dbraw/zinc/54/75/49/388547549.db2.gz SCQTZTCKKIPZRB-UHFFFAOYSA-N 0 0 212.636 0.884 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H]([C@H](C)O)C2)CCOC1 ZINC000356198639 388547777 /nfs/dbraw/zinc/54/77/77/388547777.db2.gz DTYBQFZOHBJEFV-JBLDHEPKSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C[C@@H](C)O)CCOC1 ZINC000356225258 388548395 /nfs/dbraw/zinc/54/83/95/388548395.db2.gz RYIPWOJTWYMFMB-FXPVBKGRSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(C1CCSCC1)N1CCO[C@H](CO)C1 ZINC000339941365 388487925 /nfs/dbraw/zinc/48/79/25/388487925.db2.gz IPECEWLWMTVDIJ-JTQLQIEISA-N 0 0 245.344 0.349 10 0 BCAERN Cc1cccc(CNC(=O)[C@@H](C)NC(N)=O)n1 ZINC000194354225 388488161 /nfs/dbraw/zinc/48/81/61/388488161.db2.gz MZWGVFLZMIZNIM-MRVPVSSYSA-N 0 0 236.275 0.063 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC(C2CC2)CC1 ZINC000646769591 388491478 /nfs/dbraw/zinc/49/14/78/388491478.db2.gz PIMBWGRYOWKDPE-NSHDSACASA-N 0 0 236.315 0.771 10 0 BCAERN CO[C@]1(C(=O)N(C)[C@H]2CCOC2)CCOC1 ZINC000342687989 388498586 /nfs/dbraw/zinc/49/85/86/388498586.db2.gz NGHCCIGTWGKHPZ-GXSJLCMTSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2nccs2)C1 ZINC000343978742 388503456 /nfs/dbraw/zinc/50/34/56/388503456.db2.gz LEHBXHDFWNDEBF-IUCAKERBSA-N 0 0 228.317 0.725 10 0 BCAERN CO[C@]1(C(=O)NCCCCCO)CCOC1 ZINC000344672024 388509447 /nfs/dbraw/zinc/50/94/47/388509447.db2.gz OTNRRAXMFCUAOC-LLVKDONJSA-N 0 0 231.292 0.071 10 0 BCAERN CC1CC(C(=O)N(C)CCOCCO)C1 ZINC000516879451 256805463 /nfs/dbraw/zinc/80/54/63/256805463.db2.gz WEMYYONFSPQWEF-UHFFFAOYSA-N 0 0 215.293 0.500 10 0 BCAERN O=C(NC1CCC1)[C@H]1CCNCC1(F)F ZINC000261559425 135200657 /nfs/dbraw/zinc/20/06/57/135200657.db2.gz ZCKBAICMPIQZCO-MRVPVSSYSA-N 0 0 218.247 0.900 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](C)C[C@H](C)O)CCOC1 ZINC000356492447 388549534 /nfs/dbraw/zinc/54/95/34/388549534.db2.gz VBZYWUDMYCRTCI-JFGNBEQYSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CO[C@@H](C)C2)C1 ZINC000345520575 388514578 /nfs/dbraw/zinc/51/45/78/388514578.db2.gz LPPRDTWCGHVEGK-UKKRHICBSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@H](C)CCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345517816 388514674 /nfs/dbraw/zinc/51/46/74/388514674.db2.gz JFJGCCGULVWNHV-VWYCJHECSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C(F)(F)F)CCOC1 ZINC000346005520 388517794 /nfs/dbraw/zinc/51/77/94/388517794.db2.gz YTOCWRODQJXIIF-HTRCEHHLSA-N 0 0 241.209 0.859 10 0 BCAERN CO[C@@]1(C(=O)NCC(=O)C(C)(C)C)CCOC1 ZINC000356413964 388550001 /nfs/dbraw/zinc/55/00/01/388550001.db2.gz SUPARCKWYQAGIS-LBPRGKRZSA-N 0 0 243.303 0.523 10 0 BCAERN COCC[C@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000352568608 388537047 /nfs/dbraw/zinc/53/70/47/388537047.db2.gz CEPHVRBITBWUCG-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H]1CC(NC(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000245604607 388592806 /nfs/dbraw/zinc/59/28/06/388592806.db2.gz NBRNHKOFYQXUSN-HLTSFMKQSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nccnc1C(N)=S ZINC000054398362 388594214 /nfs/dbraw/zinc/59/42/14/388594214.db2.gz KOBIFSNNGGOQQD-RITPCOANSA-N 0 0 208.290 0.931 10 0 BCAERN Nc1nc(CC(=O)NC2CCC2)cs1 ZINC000055273329 388598108 /nfs/dbraw/zinc/59/81/08/388598108.db2.gz DPKGYIBGVPKWRK-UHFFFAOYSA-N 0 0 211.290 0.937 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC(C)(F)F)C1 ZINC000328308172 388598320 /nfs/dbraw/zinc/59/83/20/388598320.db2.gz ZIKGTNOBUUPQEY-JGVFFNPUSA-N 0 0 237.246 0.640 10 0 BCAERN Cc1cc(=O)c(C(=O)N[C@H]2C[C@H]2C)c[nH]1 ZINC000219992751 388599737 /nfs/dbraw/zinc/59/97/37/388599737.db2.gz ZYKFHPBWRYYBPB-MUWHJKNJSA-N 0 0 206.245 0.822 10 0 BCAERN Cc1cc(=O)c(C(=O)N[C@H]2C[C@@H]2C)c[nH]1 ZINC000219992615 388599923 /nfs/dbraw/zinc/59/99/23/388599923.db2.gz ZYKFHPBWRYYBPB-RCOVLWMOSA-N 0 0 206.245 0.822 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2O)O1 ZINC000187099124 388606035 /nfs/dbraw/zinc/60/60/35/388606035.db2.gz BWOVJLLBZKAVRX-DBIOUOCHSA-N 0 0 227.304 0.974 10 0 BCAERN Cc1[nH]nc(C(=O)NCC2CC(O)C2)c1C ZINC000530090401 388607746 /nfs/dbraw/zinc/60/77/46/388607746.db2.gz ZYAZHOFMRZIHNU-UHFFFAOYSA-N 0 0 223.276 0.527 10 0 BCAERN Cc1ccncc1C(=O)NCC1CC(O)C1 ZINC000530089926 388608107 /nfs/dbraw/zinc/60/81/07/388608107.db2.gz ROUXHGGCMSQMQO-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1 ZINC000147179538 388618151 /nfs/dbraw/zinc/61/81/51/388618151.db2.gz LDIDWWQVKCXFHH-SFYZADRCSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000188917132 388614119 /nfs/dbraw/zinc/61/41/19/388614119.db2.gz ANJRKCWOKTWGNJ-FBIMIBRVSA-N 0 0 236.315 0.770 10 0 BCAERN CC[C@H](CNC(=O)[C@]1(OC)CCOC1)OC ZINC000359674028 388556011 /nfs/dbraw/zinc/55/60/11/388556011.db2.gz BRGAPDJQHURTFX-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN Nc1ccc2c(cnn2CCN2CCOCC2)c1 ZINC000075944901 388575827 /nfs/dbraw/zinc/57/58/27/388575827.db2.gz AWALIBINRQFIBG-UHFFFAOYSA-N 0 0 246.314 0.951 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1cccnn1 ZINC000528838942 388577540 /nfs/dbraw/zinc/57/75/40/388577540.db2.gz ZPNGAWCVUVFMBG-SECBINFHSA-N 0 0 223.276 0.613 10 0 BCAERN C[C@H](C(=O)N1CC[C@@H]2OCC[NH2+][C@H]2C1)C1CC1 ZINC000403988982 388631711 /nfs/dbraw/zinc/63/17/11/388631711.db2.gz IMWMJNGVSZHZAT-DLOVCJGASA-N 0 0 238.331 0.622 10 0 BCAERN O=C(C1CC=CC1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000403992200 388632609 /nfs/dbraw/zinc/63/26/09/388632609.db2.gz JQVUSKPUDXDWCU-RYUDHWBXSA-N 0 0 236.315 0.542 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@@H]2C[C@H]2C2CC2)C1 ZINC000246464454 388638133 /nfs/dbraw/zinc/63/81/33/388638133.db2.gz NQBOBDDHGQDXNS-GRYCIOLGSA-N 0 0 238.331 0.479 10 0 BCAERN COC[C@H]([NH3+])C(=O)N1C[C@H](C)C[C@@H]1C ZINC000222572811 388640741 /nfs/dbraw/zinc/64/07/41/388640741.db2.gz OEDRSROJPSQRNN-VGMNWLOBSA-N 0 0 200.282 0.217 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H](C)[C@H](C)OC ZINC000190393161 388649463 /nfs/dbraw/zinc/64/94/63/388649463.db2.gz QLGLZUAJHOJVTE-VGMNWLOBSA-N 0 0 203.282 0.809 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N1CCNC(=O)CC1 ZINC000191208930 388661380 /nfs/dbraw/zinc/66/13/80/388661380.db2.gz LTPYNVOTKJDKDX-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@]1(C)CCCO1 ZINC000124515478 388663562 /nfs/dbraw/zinc/66/35/62/388663562.db2.gz DMAZQWRFILAPLV-GXSJLCMTSA-N 0 0 215.293 0.954 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1C[C@@H](O)CO1 ZINC000575450520 388735554 /nfs/dbraw/zinc/73/55/54/388735554.db2.gz UZOXLBCFDYZTLL-UHNVWZDZSA-N 0 0 248.080 0.400 10 0 BCAERN C[C@H]1CN(C(=O)Cc2cnn(C)c2)C[C@H](C)O1 ZINC000194763933 388742046 /nfs/dbraw/zinc/74/20/46/388742046.db2.gz TXTRSFXZIDVJAJ-UWVGGRQHSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@H](c1ccco1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194794572 388742994 /nfs/dbraw/zinc/74/29/94/388742994.db2.gz VBQUCFOHGXFVFD-BDAKNGLRSA-N 0 0 236.271 0.935 10 0 BCAERN OC[C@@H](O)CSc1ccc2nccnc2n1 ZINC000086700133 388690393 /nfs/dbraw/zinc/69/03/93/388690393.db2.gz UIBZKZGAZRXOAW-SSDOTTSWSA-N 0 0 237.284 0.470 10 0 BCAERN COCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000193108282 388693068 /nfs/dbraw/zinc/69/30/68/388693068.db2.gz LNWFMHOKJBQBIM-RKDXNWHRSA-N 0 0 209.245 0.584 10 0 BCAERN CCOC(=O)[C@H](C(C)=O)[C@@H](C)C(C)=O ZINC000034346592 388697439 /nfs/dbraw/zinc/69/74/39/388697439.db2.gz CQYLSOVNYJDNEY-RCOVLWMOSA-N 0 0 200.234 0.980 10 0 BCAERN CCS(=O)(=O)C1CCN(CC(C)(C)O)CC1 ZINC000193250464 388697757 /nfs/dbraw/zinc/69/77/57/388697757.db2.gz JVJUERLQELWUEM-UHFFFAOYSA-N 0 0 249.376 0.656 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@H](C)c1cn[nH]c1 ZINC000226696831 388726370 /nfs/dbraw/zinc/72/63/70/388726370.db2.gz IRYNOHCWDHASQC-APPZFPTMSA-N 0 0 210.281 0.714 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@H]1CCO[C@@H](C)C1 ZINC000226703031 388726435 /nfs/dbraw/zinc/72/64/35/388726435.db2.gz HDXQSPUJIBHROD-GUBZILKMSA-N 0 0 214.309 0.798 10 0 BCAERN Cc1cc(=O)c(C(=O)N2CCO[C@H](C)C2)c[nH]1 ZINC000219143790 177713813 /nfs/dbraw/zinc/71/38/13/177713813.db2.gz NSEVKPPSMWDJSA-SECBINFHSA-N 0 0 236.271 0.544 10 0 BCAERN Cc1cc(F)nc(CS(C)(=O)=O)n1 ZINC000575458499 388799432 /nfs/dbraw/zinc/79/94/32/388799432.db2.gz VKNRNIZHFWJJAB-UHFFFAOYSA-N 0 0 204.226 0.469 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)NCC1CC(O)C1 ZINC000091538864 388766430 /nfs/dbraw/zinc/76/64/30/388766430.db2.gz SBTOAIZFUJOAHL-QOWIUPAFSA-N 0 0 241.331 0.933 10 0 BCAERN COc1n[nH]c(NC(=O)C2CC(C)C2)n1 ZINC000540914252 388826918 /nfs/dbraw/zinc/82/69/18/388826918.db2.gz VVPCZVGRSPFISL-UHFFFAOYSA-N 0 0 210.237 0.798 10 0 BCAERN Cn1c(Cl)ncc1[C@H]1COC[C@H]1O ZINC000575464538 388834010 /nfs/dbraw/zinc/83/40/10/388834010.db2.gz MWDJIUZKLQKJMQ-IYSWYEEDSA-N 0 0 202.641 0.548 10 0 BCAERN CC(=O)Oc1ccccc1C(=O)Nn1cnnc1 ZINC000005379053 322814644 /nfs/dbraw/zinc/81/46/44/322814644.db2.gz VSNKXVCGHIDQMJ-UHFFFAOYSA-N 0 0 246.226 0.587 10 0 BCAERN CNC(=S)N[C@H]1CO[C@H](C(C)C)C1 ZINC000575501458 388990425 /nfs/dbraw/zinc/99/04/25/388990425.db2.gz LSOFBZDORUNFNT-SFYZADRCSA-N 0 0 202.323 0.894 10 0 BCAERN Cc1ccc([C@H](C)NCc2nc(=O)[nH][nH]2)o1 ZINC000273225436 389039571 /nfs/dbraw/zinc/03/95/71/389039571.db2.gz BQYOKAVASLIDOI-ZETCQYMHSA-N 0 0 222.248 0.850 10 0 BCAERN CNc1nnc(CC(=O)N[C@@H]2C[C@@H]2C)s1 ZINC000273486396 389041003 /nfs/dbraw/zinc/04/10/03/389041003.db2.gz JUOKHMAFYMRJEO-NTSWFWBYSA-N 0 0 226.305 0.647 10 0 BCAERN Nc1nc(N2CCCCC2)nc(N)c1N ZINC000197334063 132302457 /nfs/dbraw/zinc/30/24/57/132302457.db2.gz LVWPUKCFDYZNBF-UHFFFAOYSA-N 0 0 208.269 0.214 10 0 BCAERN Cc1cnc(N)nc1N1CCN(C)CC1 ZINC000040829290 132348675 /nfs/dbraw/zinc/34/86/75/132348675.db2.gz AOQGVDIPBIEREW-UHFFFAOYSA-N 0 0 207.281 0.119 10 0 BCAERN Nc1cc(N2C(=O)COCC2=O)ccc1F ZINC000041044246 132349201 /nfs/dbraw/zinc/34/92/01/132349201.db2.gz SOWMEMDNWVCTJK-UHFFFAOYSA-N 0 0 224.191 0.298 10 0 BCAERN COc1ccccc1N1CC(=O)NC(=O)C1 ZINC000049817688 132358079 /nfs/dbraw/zinc/35/80/79/132358079.db2.gz PPQIHVANUKQEJQ-UHFFFAOYSA-N 0 0 220.228 0.158 10 0 BCAERN Cc1ccccc1N1CC(=O)NC(=O)C1 ZINC000049812848 132358106 /nfs/dbraw/zinc/35/81/06/132358106.db2.gz SWVSMCHKUWQPPA-UHFFFAOYSA-N 0 0 204.229 0.458 10 0 BCAERN COc1ccc(C)cc1N1CCNCC1=O ZINC000070918412 132391018 /nfs/dbraw/zinc/39/10/18/132391018.db2.gz FNUXPQWQYDASHH-UHFFFAOYSA-N 0 0 220.272 0.940 10 0 BCAERN CCN(CC(=O)NC)c1ccc(N)c2nonc21 ZINC000036131491 169722628 /nfs/dbraw/zinc/72/26/28/169722628.db2.gz SNOITTLUFSHBIC-UHFFFAOYSA-N 0 0 249.274 0.377 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccccc1O ZINC000084447422 322835765 /nfs/dbraw/zinc/83/57/65/322835765.db2.gz BEEPPVUVWLIXOL-UHFFFAOYSA-N 0 0 221.256 0.893 10 0 BCAERN O=C(NCC1CC(O)C1)c1cnsn1 ZINC000084447625 322836044 /nfs/dbraw/zinc/83/60/44/322836044.db2.gz AJPXZIXGAGYPKE-UHFFFAOYSA-N 0 0 213.262 0.039 10 0 BCAERN Cc1cc(N2CCNC(=O)C2)nnc1C ZINC000302342255 132262830 /nfs/dbraw/zinc/26/28/30/132262830.db2.gz WTOHFNMHDZMYOI-UHFFFAOYSA-N 0 0 206.249 0.030 10 0 BCAERN Cc1nc(N2CCCCC2)[nH]c(=O)c1CCO ZINC000022449146 132285932 /nfs/dbraw/zinc/28/59/32/132285932.db2.gz CASLFMWISAHKJL-UHFFFAOYSA-N 0 0 237.303 0.603 10 0 BCAERN Cc1nc(N2CCC(=O)CC2)[nH]c(=O)c1C ZINC000045946884 132298626 /nfs/dbraw/zinc/29/86/26/132298626.db2.gz JOCDOQNDJVKMNM-UHFFFAOYSA-N 0 0 221.260 0.556 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(c2nccc3n[nH]c(=O)n32)C1 ZINC000057346075 132300946 /nfs/dbraw/zinc/30/09/46/132300946.db2.gz RRSQFQZZKNSJIZ-RKDXNWHRSA-N 0 0 247.302 0.900 10 0 BCAERN O=c1nc2ccccc2c(N2CCOCC2)[nH]1 ZINC000073666634 132303564 /nfs/dbraw/zinc/30/35/64/132303564.db2.gz BLJBXLZLEHTKAM-UHFFFAOYSA-N 0 0 231.255 0.760 10 0 BCAERN c1nc2nsnc2c(N2CCOCC2)n1 ZINC000001671603 132314468 /nfs/dbraw/zinc/31/44/68/132314468.db2.gz YGXCIXSFJGDFNP-UHFFFAOYSA-N 0 0 223.261 0.318 10 0 BCAERN CNC(=O)C1CCN(c2ncccn2)CC1 ZINC000012973118 132321634 /nfs/dbraw/zinc/32/16/34/132321634.db2.gz CGNONKIXBNNBFS-UHFFFAOYSA-N 0 0 220.276 0.439 10 0 BCAERN CC(=O)CC(=O)N1CC(=O)Nc2ccccc21 ZINC000019411815 132324633 /nfs/dbraw/zinc/32/46/33/132324633.db2.gz LWMJENDSYOJCPM-UHFFFAOYSA-N 0 0 232.239 0.951 10 0 BCAERN CC(=O)c1ccc(N2CCNC(=O)C2)c(F)c1 ZINC000019871131 132328246 /nfs/dbraw/zinc/32/82/46/132328246.db2.gz OCKKQGKEJOHGPV-UHFFFAOYSA-N 0 0 236.246 0.965 10 0 BCAERN CNC(=O)CN1CCCc2cc(N)ccc21 ZINC000019875198 132328693 /nfs/dbraw/zinc/32/86/93/132328693.db2.gz QJKZFVCGDYJPCE-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN CNc1nc2c(cnn2C)c(N2CCOCC2)n1 ZINC000021930179 132332134 /nfs/dbraw/zinc/33/21/34/132332134.db2.gz VWJUPMXPWYSCIM-UHFFFAOYSA-N 0 0 248.290 0.242 10 0 BCAERN O=C1Nc2ccc(N3CCOCC3)cc2C1=O ZINC000022163528 132332464 /nfs/dbraw/zinc/33/24/64/132332464.db2.gz BYYQLPVFTRVCDW-UHFFFAOYSA-N 0 0 232.239 0.658 10 0 BCAERN CN1CC[C@@]2(NC(=O)NC2=O)c2ccccc21 ZINC000026492117 132333555 /nfs/dbraw/zinc/33/35/55/132333555.db2.gz UTZSUGAXSPSXPA-GFCCVEGCSA-N 0 0 231.255 0.561 10 0 BCAERN C[C@H](O)c1c(F)cccc1N1CCNC(=O)C1 ZINC000035631414 132338727 /nfs/dbraw/zinc/33/87/27/132338727.db2.gz CDXLUQHVUZZUAO-QMMMGPOBSA-N 0 0 238.262 0.815 10 0 BCAERN O=C(CN1CCCc2ccccc21)NCCO ZINC000035649800 132338828 /nfs/dbraw/zinc/33/88/28/132338828.db2.gz TUAMKKBFKIEKNL-UHFFFAOYSA-N 0 0 234.299 0.548 10 0 BCAERN Nc1cnc(N2CCC[C@H](CO)C2)nc1 ZINC000040455805 132347942 /nfs/dbraw/zinc/34/79/42/132347942.db2.gz LAMSLPWHDZQMPN-QMMMGPOBSA-N 0 0 208.265 0.268 10 0 BCAERN CN1CCN(c2nncc(Cl)n2)CC1 ZINC000040538836 132348092 /nfs/dbraw/zinc/34/80/92/132348092.db2.gz PTDGQPRXZOWYPX-UHFFFAOYSA-N 0 0 213.672 0.277 10 0 BCAERN CCOc1ncnc(N2CCN(C)CC2)c1N ZINC000040726376 132348554 /nfs/dbraw/zinc/34/85/54/132348554.db2.gz ZJGZTDBBMROYPU-UHFFFAOYSA-N 0 0 237.307 0.209 10 0 BCAERN NC(=O)c1cc(N)ccc1N1CCSCC1 ZINC000041046056 132349186 /nfs/dbraw/zinc/34/91/86/132349186.db2.gz ONWIWKKPQOUNCW-UHFFFAOYSA-N 0 0 237.328 0.921 10 0 BCAERN NC(=O)[C@H]1CCCCN1c1ccc(N)cn1 ZINC000042406168 132351132 /nfs/dbraw/zinc/35/11/32/132351132.db2.gz PKFKJIURGWYPIE-SECBINFHSA-N 0 0 220.276 0.508 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1c1ncccc1N ZINC000044412661 132353850 /nfs/dbraw/zinc/35/38/50/132353850.db2.gz BJXXZUVELLZNCW-JTQLQIEISA-N 0 0 234.303 0.769 10 0 BCAERN Nc1c(F)cccc1N1CCS(=O)CC1 ZINC000049692554 132356558 /nfs/dbraw/zinc/35/65/58/132356558.db2.gz PJXCHUSRTOSGHT-UHFFFAOYSA-N 0 0 228.292 0.977 10 0 BCAERN O=C([O-])c1cccc(N2CC[NH2+]CC2)n1 ZINC000051043495 132359681 /nfs/dbraw/zinc/35/96/81/132359681.db2.gz FAFVSCMLBTVGEE-UHFFFAOYSA-N 0 0 207.233 0.189 10 0 BCAERN Nc1ccc(F)c(F)c1N1CCNC(=O)C1 ZINC000053162908 132362936 /nfs/dbraw/zinc/36/29/36/132362936.db2.gz FBJQIJJYSNFBAO-UHFFFAOYSA-N 0 0 227.214 0.483 10 0 BCAERN C[C@H]1CNC(=O)N(c2cccc(N)c2)C1=O ZINC000054335002 132364114 /nfs/dbraw/zinc/36/41/14/132364114.db2.gz XWWLFNDVVLNYCY-ZETCQYMHSA-N 0 0 219.244 0.961 10 0 BCAERN CC1CCN(c2nc(N)c(C=O)c(=O)[nH]2)CC1 ZINC000072416225 132397195 /nfs/dbraw/zinc/39/71/95/132397195.db2.gz KPWMWUVGLPLDPU-UHFFFAOYSA-N 0 0 236.275 0.401 10 0 BCAERN O=C1NNC=Cc2nc(N3CCCCC3)ncc21 ZINC000072416970 132397273 /nfs/dbraw/zinc/39/72/73/132397273.db2.gz ZCONROBGWBUAAX-UHFFFAOYSA-N 0 0 245.286 0.686 10 0 BCAERN [NH3+]C[C@@H](C(=O)[O-])N1CCCc2ccccc21 ZINC000077330617 132410189 /nfs/dbraw/zinc/41/01/89/132410189.db2.gz WDYDPVLCIDWYOO-NSHDSACASA-N 0 0 220.272 0.851 10 0 BCAERN Cc1cnc(N2CC[C@@H](CCO)C2)nc1 ZINC000162937465 133538763 /nfs/dbraw/zinc/53/87/63/133538763.db2.gz PHPFBBRPZVBEKZ-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN CCSC[C@@H](NC(C)=O)C(=O)OC ZINC000083831393 133561097 /nfs/dbraw/zinc/56/10/97/133561097.db2.gz LIQOBWDKJDLFSX-SSDOTTSWSA-N 0 0 205.279 0.417 10 0 BCAERN C[C@H]1CN(C(=O)C2(O)CCOCC2)CCS1 ZINC000335805783 133915325 /nfs/dbraw/zinc/91/53/25/133915325.db2.gz ZMDRZQSNGZYZTP-VIFPVBQESA-N 0 0 245.344 0.492 10 0 BCAERN CN(C(=O)N1CC[C@](C)(O)C1)C1CCOCC1 ZINC000335923821 134008322 /nfs/dbraw/zinc/00/83/22/134008322.db2.gz DRDMCNUMWFJJNS-LBPRGKRZSA-N 0 0 242.319 0.674 10 0 BCAERN O=C(N1CC(O)(C2CC2)C1)N1CCSCC1 ZINC000335974623 134030776 /nfs/dbraw/zinc/03/07/76/134030776.db2.gz RQRDCVKFLVXPSY-UHFFFAOYSA-N 0 0 242.344 0.612 10 0 BCAERN O=C(N1CCC[C@@H]1CF)[C@@]1(O)CCSC1 ZINC000335977083 134031765 /nfs/dbraw/zinc/03/17/65/134031765.db2.gz MOIZFUQNEYIGGX-PSASIEDQSA-N 0 0 233.308 0.815 10 0 BCAERN CCN(C)C(=O)N[C@H]1C[C@@H](O)C1(C)C ZINC000168379161 134197495 /nfs/dbraw/zinc/19/74/95/134197495.db2.gz HWBRSZISSAFTFX-JGVFFNPUSA-N 0 0 200.282 0.807 10 0 BCAERN CCCC[C@H](C(=O)OC)N1CCO[C@H](CO)C1 ZINC000168817377 134247059 /nfs/dbraw/zinc/24/70/59/134247059.db2.gz UBIVIPRAWAZCKJ-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN Cc1nnc2c(N3CC[C@H](CCO)C3)nccn12 ZINC000218058659 134251448 /nfs/dbraw/zinc/25/14/48/134251448.db2.gz URSJRLNPDWQCBK-SNVBAGLBSA-N 0 0 247.302 0.641 10 0 BCAERN CCNC(=O)N[C@H]1CCc2nc(CC)nn2C1 ZINC000172297719 134265136 /nfs/dbraw/zinc/26/51/36/134265136.db2.gz SRQRMMZNTYPGLW-QMMMGPOBSA-N 0 0 237.307 0.474 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@H](C)C(=O)OC(C)C ZINC000173002743 134271790 /nfs/dbraw/zinc/27/17/90/134271790.db2.gz ZBISENBGBFBWJZ-ZJUUUORDSA-N 0 0 245.319 0.973 10 0 BCAERN CO[C@H](C)CC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177567964 134300194 /nfs/dbraw/zinc/30/01/94/134300194.db2.gz HDQNZUHZYRXAQC-RKDXNWHRSA-N 0 0 238.291 0.654 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1cscn1 ZINC000177607027 134300774 /nfs/dbraw/zinc/30/07/74/134300774.db2.gz BDRJIEHZNPJIPJ-ZETCQYMHSA-N 0 0 249.299 1.000 10 0 BCAERN O=C1NCC[C@H]1N1CC[C@H](Oc2cccnc2)C1 ZINC000178211955 134305053 /nfs/dbraw/zinc/30/50/53/134305053.db2.gz OLQVPQJBRYLYOE-NWDGAFQWSA-N 0 0 247.298 0.423 10 0 BCAERN COC[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C)O2)CCO1 ZINC000178327654 134308375 /nfs/dbraw/zinc/30/83/75/134308375.db2.gz FEMRNUIQHQKSOE-OUAUKWLOSA-N 0 0 243.303 0.428 10 0 BCAERN COC[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C)O2)CCO1 ZINC000178327674 134308496 /nfs/dbraw/zinc/30/84/96/134308496.db2.gz FEMRNUIQHQKSOE-VWYCJHECSA-N 0 0 243.303 0.428 10 0 BCAERN CNC(=O)[C@H](NC(=O)CCSC)C(C)C ZINC000178687558 134312989 /nfs/dbraw/zinc/31/29/89/134312989.db2.gz QROKBPGNLYXREC-SECBINFHSA-N 0 0 232.349 0.626 10 0 BCAERN Cc1cnc([C@H](C)N[C@@H]2CCN(C)C2=O)o1 ZINC000220943915 134315118 /nfs/dbraw/zinc/31/51/18/134315118.db2.gz CBMINVOUKRJJBY-DTWKUNHWSA-N 0 0 223.276 0.864 10 0 BCAERN Cc1nnc([C@H]2CN(Cc3c[nH]cn3)CCO2)[nH]1 ZINC000180110414 134323799 /nfs/dbraw/zinc/32/37/99/134323799.db2.gz VGYQDIGYYXUYPI-SNVBAGLBSA-N 0 0 248.290 0.410 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(CCO)C2CCC2)O1 ZINC000222110742 134329968 /nfs/dbraw/zinc/32/99/68/134329968.db2.gz AWGSZJNIIUVOBH-MWLCHTKSSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(CCO)C2CCC2)O1 ZINC000222110792 134330038 /nfs/dbraw/zinc/33/00/38/134330038.db2.gz AWGSZJNIIUVOBH-GXSJLCMTSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCC(=O)NC1)[C@@H]1CCCO1 ZINC000223499092 134340234 /nfs/dbraw/zinc/34/02/34/134340234.db2.gz FBAOUEFVVKJMMG-GUBZILKMSA-N 0 0 240.303 0.196 10 0 BCAERN O=C(N[C@H]1C[C@H]1c1ccccc1)[C@@H]1CNC(=O)C1 ZINC000223969395 134343553 /nfs/dbraw/zinc/34/35/53/134343553.db2.gz RLIFCYJKKCPUEB-SRVKXCTJSA-N 0 0 244.294 0.795 10 0 BCAERN CCC[C@@H](CCO)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000225026309 134353231 /nfs/dbraw/zinc/35/32/31/134353231.db2.gz XXSDXKAIOTXMMF-UWVGGRQHSA-N 0 0 242.319 0.037 10 0 BCAERN CCS(=O)(=O)N[C@H](C)c1ncc(C)o1 ZINC000226555639 134366115 /nfs/dbraw/zinc/36/61/15/134366115.db2.gz KETAYQYUXAYMLC-SSDOTTSWSA-N 0 0 218.278 0.983 10 0 BCAERN COCCCN1CCOC[C@@H]1c1nc(C)no1 ZINC000185071651 134373366 /nfs/dbraw/zinc/37/33/66/134373366.db2.gz XGILJBLKRGKJLI-SNVBAGLBSA-N 0 0 241.291 0.788 10 0 BCAERN CC[C@@H]1[C@H](C)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000185430549 134380559 /nfs/dbraw/zinc/38/05/59/134380559.db2.gz NSVXYUAAGMSIDL-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN COC(=O)[C@H](NCc1ccnc(C)n1)C1CC1 ZINC000227768980 134393365 /nfs/dbraw/zinc/39/33/65/134393365.db2.gz NBRIVGREESBZOK-LLVKDONJSA-N 0 0 235.287 0.826 10 0 BCAERN CNC(=O)[C@H](NC(=O)Cc1ccoc1)C(C)C ZINC000185773699 134394625 /nfs/dbraw/zinc/39/46/25/134394625.db2.gz HSUOIEFVBDOXCO-LLVKDONJSA-N 0 0 238.287 0.709 10 0 BCAERN Nc1ccc(CC(=O)Nc2cn[nH]c2)nc1 ZINC000229602085 134461564 /nfs/dbraw/zinc/46/15/64/134461564.db2.gz RKDRRRUZKTXVRC-UHFFFAOYSA-N 0 0 217.232 0.568 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCCc1nnc[nH]1 ZINC000230173637 134486509 /nfs/dbraw/zinc/48/65/09/134486509.db2.gz DZAACXVBIJVKAN-RKDXNWHRSA-N 0 0 222.292 0.900 10 0 BCAERN CSCCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189454187 134547608 /nfs/dbraw/zinc/54/76/08/134547608.db2.gz SRFJRPUSNVDKRM-UHFFFAOYSA-N 0 0 242.344 0.477 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCCCOCCO ZINC000190099998 134555803 /nfs/dbraw/zinc/55/58/03/134555803.db2.gz BLTUCAOERGRVQS-GHMZBOCLSA-N 0 0 245.319 0.317 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@H]2C[C@@H]2C2CC2)C1 ZINC000190493191 134561299 /nfs/dbraw/zinc/56/12/99/134561299.db2.gz TVWGDXICPGSVOJ-MNOVXSKESA-N 0 0 222.288 0.379 10 0 BCAERN CCCCNC(=O)N1CCCNC(=O)[C@H]1C ZINC000191143990 134569211 /nfs/dbraw/zinc/56/92/11/134569211.db2.gz IUMRBMZUQDHPRY-SECBINFHSA-N 0 0 227.308 0.707 10 0 BCAERN OC[C@@H](NCC(F)(F)F)C1CCOCC1 ZINC000052179654 134697879 /nfs/dbraw/zinc/69/78/79/134697879.db2.gz NUEBHLZTYZFBRT-MRVPVSSYSA-N 0 0 227.226 0.926 10 0 BCAERN C[C@@H]1CCC[C@H]([C@H]2NC(=O)[C@H]3COCCN32)C1 ZINC000245744331 134864395 /nfs/dbraw/zinc/86/43/95/134864395.db2.gz MLWRCQQOYRXAON-KXNHARMFSA-N 0 0 238.331 0.969 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)N(C)C ZINC000070223071 134912114 /nfs/dbraw/zinc/91/21/14/134912114.db2.gz CPXDGVKAEYKDIF-NKWVEPMBSA-N 0 0 201.270 0.158 10 0 BCAERN CC(C)[C@@H](O)Cc1nc(-c2nc[nH]n2)no1 ZINC000070998136 135017184 /nfs/dbraw/zinc/01/71/84/135017184.db2.gz SYLYYKMMGCXPNA-LURJTMIESA-N 0 0 223.236 0.414 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCC(=O)NC1=O ZINC000230175335 135019929 /nfs/dbraw/zinc/01/99/29/135019929.db2.gz LSPUYTXGSMMGHP-HRDYMLBCSA-N 0 0 238.287 0.344 10 0 BCAERN CCCOC(=O)[C@H](C)N1CCCNC(=O)[C@H]1C ZINC000249078482 135032246 /nfs/dbraw/zinc/03/22/46/135032246.db2.gz SFKODOLOYHCTJK-ZJUUUORDSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCC[C@@H](O)C1 ZINC000251260620 135067039 /nfs/dbraw/zinc/06/70/39/135067039.db2.gz YUIWVVZVOPISCU-HBNTYKKESA-N 0 0 227.304 0.785 10 0 BCAERN COC[C@H](O)CN(C)c1ncncc1Cl ZINC000163706948 135074225 /nfs/dbraw/zinc/07/42/25/135074225.db2.gz MPUFYFFPOHJXTE-SSDOTTSWSA-N 0 0 231.683 0.574 10 0 BCAERN OC[C@@H](O)CSc1nc(C2CC2)ns1 ZINC000086659980 135092543 /nfs/dbraw/zinc/09/25/43/135092543.db2.gz LKQJMNCLDAJXTF-ZCFIWIBFSA-N 0 0 232.330 0.861 10 0 BCAERN CCCCc1noc(CSC[C@H](O)CO)n1 ZINC000086660919 135093642 /nfs/dbraw/zinc/09/36/42/135093642.db2.gz ASZWZHGIKYFEPI-MRVPVSSYSA-N 0 0 246.332 0.999 10 0 BCAERN OC[C@H]1CN(C[C@H]2CCCCO2)CCO1 ZINC000252660433 135094625 /nfs/dbraw/zinc/09/46/25/135094625.db2.gz XWKQMIRTKBCHEP-GHMZBOCLSA-N 0 0 215.293 0.249 10 0 BCAERN OC[C@H]1CN(CCOCC(F)(F)F)CCO1 ZINC000086831793 135097775 /nfs/dbraw/zinc/09/77/75/135097775.db2.gz MYGRWJNPBNBQDC-MRVPVSSYSA-N 0 0 243.225 0.258 10 0 BCAERN CN(CCC1CC1)C(=O)[C@H]1COCCN1 ZINC000261536245 135109045 /nfs/dbraw/zinc/10/90/45/135109045.db2.gz QYGXMDGSTBQGIB-SNVBAGLBSA-N 0 0 212.293 0.233 10 0 BCAERN CC1CCN(Cc2noc(CN)n2)CC1 ZINC000261530324 135157553 /nfs/dbraw/zinc/15/75/53/135157553.db2.gz CMEKSAGFHSKGGJ-UHFFFAOYSA-N 0 0 210.281 0.760 10 0 BCAERN CC[N@H+](CC(=O)[O-])C1CC(NC(C)=O)C1 ZINC000261531318 135160002 /nfs/dbraw/zinc/16/00/02/135160002.db2.gz GBYDKKVEQRCEFA-UHFFFAOYSA-N 0 0 214.265 0.060 10 0 BCAERN O=C(NC1CC1)[C@H]1CCNCC1(F)F ZINC000261532067 135161857 /nfs/dbraw/zinc/16/18/57/135161857.db2.gz IZEYTUPMIUKMNE-SSDOTTSWSA-N 0 0 204.220 0.510 10 0 BCAERN CC[C@H]1CCN(Cc2noc(CN)n2)C1 ZINC000261537673 135174967 /nfs/dbraw/zinc/17/49/67/135174967.db2.gz WBWPFRQUKMLLIK-QMMMGPOBSA-N 0 0 210.281 0.760 10 0 BCAERN COCCN(Cc1noc(CN)n1)CC(C)C ZINC000261541654 135182311 /nfs/dbraw/zinc/18/23/11/135182311.db2.gz LLSVYQFSVISWEO-UHFFFAOYSA-N 0 0 242.323 0.633 10 0 BCAERN CC1(CNC(=O)[C@@H]2CC(F)(F)CN2)CC1 ZINC000261548879 135187332 /nfs/dbraw/zinc/18/73/32/135187332.db2.gz NZZFJGBGRQSSBC-ZETCQYMHSA-N 0 0 218.247 0.900 10 0 BCAERN O=C(Nc1cn[nH]c1)[C@@H]1CC(F)(F)CN1 ZINC000261549193 135187727 /nfs/dbraw/zinc/18/77/27/135187727.db2.gz OIIOZJDBHGWRBU-LURJTMIESA-N 0 0 216.191 0.345 10 0 BCAERN CN(C(=O)[C@H]1CCNCC1(F)F)C1CC1 ZINC000261550055 135189124 /nfs/dbraw/zinc/18/91/24/135189124.db2.gz PFJZGDAETAVVHV-MRVPVSSYSA-N 0 0 218.247 0.852 10 0 BCAERN O=S(=O)(NC[C@@H]1CCC[C@@H]1O)C1CC1 ZINC000084232450 135193604 /nfs/dbraw/zinc/19/36/04/135193604.db2.gz OBKNJYHDKZSTLR-CBAPKCEASA-N 0 0 219.306 0.229 10 0 BCAERN O=C(NCC1CCC1)[C@@H]1CC(F)(F)CN1 ZINC000261559710 135200439 /nfs/dbraw/zinc/20/04/39/135200439.db2.gz ZGMDDVVSDUGWRF-QMMMGPOBSA-N 0 0 218.247 0.900 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@H](N)C(F)(F)F ZINC000261560558 135200880 /nfs/dbraw/zinc/20/08/80/135200880.db2.gz AATRHZXHRZUIDQ-HCWXCVPCSA-N 0 0 226.198 0.170 10 0 BCAERN CCC1(O)CN(Cc2cc(C)nn2C)C1 ZINC000084360971 135214326 /nfs/dbraw/zinc/21/43/26/135214326.db2.gz GCPIREOMQJGGJC-UHFFFAOYSA-N 0 0 209.293 0.685 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1(O)CCCC1 ZINC000164204045 135216368 /nfs/dbraw/zinc/21/63/68/135216368.db2.gz CYFDXMDHSGOPCY-ZJUUUORDSA-N 0 0 227.304 0.833 10 0 BCAERN COC(=O)Cc1csc(=NN(C)C)[nH]1 ZINC000215139232 135230204 /nfs/dbraw/zinc/23/02/04/135230204.db2.gz JVZRQNMYGNJTOL-UHFFFAOYSA-N 0 0 215.278 0.747 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H](N)C(F)(F)F)CCO1 ZINC000261594996 135235178 /nfs/dbraw/zinc/23/51/78/135235178.db2.gz XWMZJYXJMPCNBY-NTSWFWBYSA-N 0 0 226.198 0.123 10 0 BCAERN C[C@@H]1CCN(Cc2noc(CN)n2)[C@@H]1C ZINC000261597508 135237123 /nfs/dbraw/zinc/23/71/23/135237123.db2.gz ZDVJOQYSSFMJND-HTQZYQBOSA-N 0 0 210.281 0.759 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCC[C@@H]1C ZINC000261901947 135262000 /nfs/dbraw/zinc/26/20/00/135262000.db2.gz HUUFVJXUNCVRGW-AXFHLTTASA-N 0 0 226.320 0.764 10 0 BCAERN CC[C@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCO1 ZINC000261925675 135263372 /nfs/dbraw/zinc/26/33/72/135263372.db2.gz LBADVDRJXDCSER-VWYCJHECSA-N 0 0 242.319 0.001 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261937479 135264227 /nfs/dbraw/zinc/26/42/27/135264227.db2.gz MMDVDJMTMCAMKM-WOPDTQHZSA-N 0 0 240.347 0.868 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCC[C@H](C)C1 ZINC000261972833 135268089 /nfs/dbraw/zinc/26/80/89/135268089.db2.gz QSUQJHUHSYPUIH-AXFHLTTASA-N 0 0 226.320 0.622 10 0 BCAERN CO[C@@H]1CCCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000262033358 135274847 /nfs/dbraw/zinc/27/48/47/135274847.db2.gz XUAUNDGVBCZUNB-MXWKQRLJSA-N 0 0 242.319 0.001 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)[C@@H]1CCSC1 ZINC000262224858 135286251 /nfs/dbraw/zinc/28/62/51/135286251.db2.gz JSQNLUXONFJDCR-BBBLOLIVSA-N 0 0 244.360 0.327 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1(C)CCC1 ZINC000262294615 135291132 /nfs/dbraw/zinc/29/11/32/135291132.db2.gz OYGVSODEJQANOL-ZJUUUORDSA-N 0 0 226.320 0.670 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)NC(CC)(CC)C(N)=O ZINC000262512340 135303349 /nfs/dbraw/zinc/30/33/49/135303349.db2.gz DQODSZGXBVTWHK-MRVPVSSYSA-N 0 0 229.324 0.274 10 0 BCAERN CSCCC(=O)N(C)CC1CC(O)C1 ZINC000084453150 135311888 /nfs/dbraw/zinc/31/18/88/135311888.db2.gz CIAIHOYUJRQODW-UHFFFAOYSA-N 0 0 217.334 0.969 10 0 BCAERN O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)[C@H]1CC(F)(F)CN1 ZINC000263126689 135335133 /nfs/dbraw/zinc/33/51/33/135335133.db2.gz BHBYGTQNFFSHAE-BGZDPUMWSA-N 0 0 246.257 0.420 10 0 BCAERN COC(C)(C)CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000263211787 135339925 /nfs/dbraw/zinc/33/99/25/135339925.db2.gz KJHAATHZOIQNGN-SSDOTTSWSA-N 0 0 236.262 0.525 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CC(F)(F)CN2)nn1C ZINC000263303422 135344897 /nfs/dbraw/zinc/34/48/97/135344897.db2.gz XJJQXVULKJBMNA-SSDOTTSWSA-N 0 0 244.245 0.664 10 0 BCAERN CCN(C)C(=O)N1CCC[C@@H](O)CC1 ZINC000306600628 135375585 /nfs/dbraw/zinc/37/55/85/135375585.db2.gz ZZEGJVRGDTXVPY-SECBINFHSA-N 0 0 200.282 0.905 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(S(=O)(=O)C2CC2)C1 ZINC000307450945 135389387 /nfs/dbraw/zinc/38/93/87/135389387.db2.gz PDCXFJRJVCBWOU-HTQZYQBOSA-N 0 0 219.306 0.181 10 0 BCAERN CCCS(=O)(=O)NC[C@H]1CCCC[C@H]1O ZINC000077208227 135392477 /nfs/dbraw/zinc/39/24/77/135392477.db2.gz HXPJJXCQKBALLO-NXEZZACHSA-N 0 0 235.349 0.867 10 0 BCAERN Cc1ccnc(N2CC[C@H](CCO)C2)n1 ZINC000078365149 135393761 /nfs/dbraw/zinc/39/37/61/135393761.db2.gz JXWKUMJXTUZOEL-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)NC1(CO)CCC1 ZINC000334411777 135395914 /nfs/dbraw/zinc/39/59/14/135395914.db2.gz LKEXTLDCNYWOAR-BDAKNGLRSA-N 0 0 228.292 0.378 10 0 BCAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)C(C)(C)C ZINC000334205716 135398495 /nfs/dbraw/zinc/39/84/95/135398495.db2.gz VCASUONVZJTMPJ-NXEZZACHSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccncc1 ZINC000334284394 135399105 /nfs/dbraw/zinc/39/91/05/135399105.db2.gz FXNWSSNELKZDNP-PSASIEDQSA-N 0 0 233.271 0.479 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H]2CSC2(C)C)CCOC1 ZINC000334399430 135399345 /nfs/dbraw/zinc/39/93/45/135399345.db2.gz MJJULUYJQBTSHG-KCJUWKMLSA-N 0 0 245.344 0.802 10 0 BCAERN C[C@]1(NC(=O)[C@H]2CNC(=O)C2)CC=CCC1 ZINC000335355875 135411941 /nfs/dbraw/zinc/41/19/41/135411941.db2.gz JALLYAAWBHKKIA-SKDRFNHKSA-N 0 0 222.288 0.738 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](CO)C(C)C)CCOC1 ZINC000345903798 135474112 /nfs/dbraw/zinc/47/41/12/135474112.db2.gz ZXSRYENLMUNSES-ZYHUDNBSSA-N 0 0 245.319 0.173 10 0 BCAERN Cc1ncoc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000093295292 135591762 /nfs/dbraw/zinc/59/17/62/135591762.db2.gz PASRUCBIUAURNE-IUCAKERBSA-N 0 0 224.260 0.874 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCCC1 ZINC000231909309 135640855 /nfs/dbraw/zinc/64/08/55/135640855.db2.gz ASVZLZLKRWGWEV-UHFFFAOYSA-N 0 0 216.244 0.965 10 0 BCAERN O=C(N1C[C@H](F)C[C@H]1CO)N1CCSCC1 ZINC000335311737 136030075 /nfs/dbraw/zinc/03/00/75/136030075.db2.gz DUMPCHRVTAGZIT-BDAKNGLRSA-N 0 0 248.323 0.560 10 0 BCAERN CCc1nnc(CN[C@@H]2CCO[C@H]2C)n1C ZINC000348152407 136040270 /nfs/dbraw/zinc/04/02/70/136040270.db2.gz PKXVUSIFVWRYGO-DTWKUNHWSA-N 0 0 224.308 0.645 10 0 BCAERN CCc1nnc(CN[C@H]2CCO[C@@H]2C)n1C ZINC000348152406 136040314 /nfs/dbraw/zinc/04/03/14/136040314.db2.gz PKXVUSIFVWRYGO-BDAKNGLRSA-N 0 0 224.308 0.645 10 0 BCAERN C[C@@]1(NC(=O)[C@H]2CNC(=O)C2)CC=CCC1 ZINC000335355870 136071107 /nfs/dbraw/zinc/07/11/07/136071107.db2.gz JALLYAAWBHKKIA-BXKDBHETSA-N 0 0 222.288 0.738 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCSCCCO)O1 ZINC000161477812 397735437 /nfs/dbraw/zinc/73/54/37/397735437.db2.gz WMRCDHAYVCSZSQ-VHSXEESVSA-N 0 0 247.360 0.786 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cccnc1 ZINC000281641717 397756619 /nfs/dbraw/zinc/75/66/19/397756619.db2.gz AUENIMUZRKRMOZ-WPRPVWTQSA-N 0 0 233.271 0.479 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)n1C ZINC000281645733 397756696 /nfs/dbraw/zinc/75/66/96/397756696.db2.gz AZXALSIWSOATSN-ZJUUUORDSA-N 0 0 249.314 0.730 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCCCO1 ZINC000189578085 397849065 /nfs/dbraw/zinc/84/90/65/397849065.db2.gz AWJBFDLNCNLNOZ-HTQZYQBOSA-N 0 0 213.233 0.350 10 0 BCAERN CN(CCC(N)=O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000381895960 397815720 /nfs/dbraw/zinc/81/57/20/397815720.db2.gz XAPDLIABHDBNHW-AYMMMOKOSA-N 0 0 210.277 0.366 10 0 BCAERN NNC(=S)N[C@H]1C[C@@H]2[C@H](C1)C2(F)F ZINC000575451177 397937428 /nfs/dbraw/zinc/93/74/28/397937428.db2.gz HXMJQCSLEVLKAI-ZXFHETKHSA-N 0 0 207.249 0.368 10 0 BCAERN O=C1N[C@H]2CCO[C@H]2C(=O)N1Cc1ccccc1 ZINC000575462692 397942932 /nfs/dbraw/zinc/94/29/32/397942932.db2.gz OVAAEUHYZITJNO-WDEREUQCSA-N 0 0 246.266 0.896 10 0 BCAERN CC(=O)NC1CN(C(=O)N2CCCCCC2)C1 ZINC000388078129 397944635 /nfs/dbraw/zinc/94/46/35/397944635.db2.gz AYBRELHIJPEXMS-UHFFFAOYSA-N 0 0 239.319 0.803 10 0 BCAERN Cc1cnn(C)c1C(=O)[C@@H]1COCCO1 ZINC000307002214 397966604 /nfs/dbraw/zinc/96/66/04/397966604.db2.gz BJEZOKOFTLFHNE-QMMMGPOBSA-N 0 0 210.233 0.327 10 0 BCAERN C[C@H]1CC[N@H+](Cc2cn[nH]c2)[C@H]1C(=O)[O-] ZINC000307016319 397969038 /nfs/dbraw/zinc/96/90/38/397969038.db2.gz UYDOTMHNJCUDKK-IONNQARKSA-N 0 0 209.249 0.705 10 0 BCAERN C[C@H](CN1CCOCCC1=O)C(N)=S ZINC000306945348 397960113 /nfs/dbraw/zinc/96/01/13/397960113.db2.gz AHIFPDRHDHYXGU-SSDOTTSWSA-N 0 0 216.306 0.158 10 0 BCAERN O=C([O-])[C@H]1CSC([C@@H]2CCC[NH2+]C2)=N1 ZINC000259579255 397960522 /nfs/dbraw/zinc/96/05/22/397960522.db2.gz XALKQFWOLJXIHP-RNFRBKRXSA-N 0 0 214.290 0.585 10 0 BCAERN O=C([C@H]1CCC(F)(F)C1)N1CCO[C@@H](CO)C1 ZINC000302196555 397907113 /nfs/dbraw/zinc/90/71/13/397907113.db2.gz NMZRPJOSCMHVDL-DTWKUNHWSA-N 0 0 249.257 0.642 10 0 BCAERN C[C@H](C(=O)[O-])[NH+]1CCC(C(N)=S)CC1 ZINC000070664042 397990986 /nfs/dbraw/zinc/99/09/86/397990986.db2.gz PDNUZDIDZJLIHS-ZCFIWIBFSA-N 0 0 216.306 0.458 10 0 BCAERN CCNC(=O)N1CCC(C(N)=S)CC1 ZINC000070664001 397990992 /nfs/dbraw/zinc/99/09/92/397990992.db2.gz WDWCAPUIJFGBJP-UHFFFAOYSA-N 0 0 215.322 0.714 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCC[C@@H]1O ZINC000323120455 397997701 /nfs/dbraw/zinc/99/77/01/397997701.db2.gz ANFRPZQUVMCENM-KATARQTJSA-N 0 0 213.277 0.441 10 0 BCAERN CC1(S(=O)(=O)N[C@H]2CCC[C@@H](O)C2)CC1 ZINC000649653329 398022539 /nfs/dbraw/zinc/02/25/39/398022539.db2.gz LUQMJUVOSBPNSL-DTWKUNHWSA-N 0 0 233.333 0.762 10 0 BCAERN CO[C@@]1(C(=O)Nc2cc(C)[nH]n2)CCOC1 ZINC000276681395 398048552 /nfs/dbraw/zinc/04/85/52/398048552.db2.gz WRMLDUAKVDWJQA-JTQLQIEISA-N 0 0 225.248 0.462 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)[C@H](C)NC(N)=O)o1 ZINC000048935244 398049894 /nfs/dbraw/zinc/04/98/94/398049894.db2.gz GTYOJRRYOFLZQB-YUMQZZPRSA-N 0 0 239.275 0.822 10 0 BCAERN O=C([O-])[C@H]1CCSC2(CSC2)N1 ZINC000307027815 397974627 /nfs/dbraw/zinc/97/46/27/397974627.db2.gz MDRILMFMCQVCKH-RXMQYKEDSA-N 0 0 205.304 0.609 10 0 BCAERN Cc1cc([C@H](N)c2cn(C)nn2)sn1 ZINC000307078343 397977285 /nfs/dbraw/zinc/97/72/85/397977285.db2.gz FCJDAAXMYIFZJV-MRVPVSSYSA-N 0 0 209.278 0.628 10 0 BCAERN CO[C@@H]1CCC[C@@H]1[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000307120615 397981401 /nfs/dbraw/zinc/98/14/01/397981401.db2.gz IVSAQUKPGKLFAN-IQJOONFLSA-N 0 0 213.277 0.866 10 0 BCAERN CS[C@H]1CCCC[C@@H]1NS(N)(=O)=O ZINC000218983400 398043508 /nfs/dbraw/zinc/04/35/08/398043508.db2.gz FKCRKICLVYVREY-BQBZGAKWSA-N 0 0 224.351 0.454 10 0 BCAERN O[C@H](c1cncs1)[C@@H]1COCCN1 ZINC000575467007 397988415 /nfs/dbraw/zinc/98/84/15/397988415.db2.gz KFLDWMVKRRADGO-XPUUQOCRSA-N 0 0 200.263 0.165 10 0 BCAERN CC1(C)SC[C@H]1N1CC(=O)NC1=O ZINC000307142825 397988531 /nfs/dbraw/zinc/98/85/31/397988531.db2.gz FCNXGIUZUUJXSA-RXMQYKEDSA-N 0 0 200.263 0.432 10 0 BCAERN COC(=O)[C@@]1(C)CCC[N@@H+]1CCCCO ZINC000186396320 398064396 /nfs/dbraw/zinc/06/43/96/398064396.db2.gz CJKGDPWOUDQOQF-LLVKDONJSA-N 0 0 215.293 0.786 10 0 BCAERN COC(=O)[C@H](OC1=NC(=O)CC1)SC ZINC000584658752 398082483 /nfs/dbraw/zinc/08/24/83/398082483.db2.gz NMZOHEYGTRHMAD-MRVPVSSYSA-N 0 0 217.246 0.584 10 0 BCAERN NC1(C(=O)NC(=O)OCc2ccccc2)CC1 ZINC000584646624 398086532 /nfs/dbraw/zinc/08/65/32/398086532.db2.gz VZKAARUOINWNFP-UHFFFAOYSA-N 0 0 234.255 0.931 10 0 BCAERN CCC1(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)CC1 ZINC000334749477 398087128 /nfs/dbraw/zinc/08/71/28/398087128.db2.gz ALRNRDGHTLIYQZ-RKDXNWHRSA-N 0 0 224.304 0.960 10 0 BCAERN COCCNCC(=O)OCc1ccccc1 ZINC000086157827 398087460 /nfs/dbraw/zinc/08/74/60/398087460.db2.gz PDQFDAQDYOMKGR-UHFFFAOYSA-N 0 0 223.272 0.966 10 0 BCAERN O[C@@H]1CCN(c2cc(Br)ncn2)C1 ZINC000160684048 398097348 /nfs/dbraw/zinc/09/73/48/398097348.db2.gz OKOOTIVIBXCUJT-ZCFIWIBFSA-N 0 0 244.092 0.810 10 0 BCAERN COC(=O)[C@@H]1CCCN(Cc2cn[nH]n2)C1 ZINC000521401997 398111889 /nfs/dbraw/zinc/11/18/89/398111889.db2.gz VLMYLJLZMUMVEN-MRVPVSSYSA-N 0 0 224.264 0.190 10 0 BCAERN CC(C)NC(=O)N1CCC[C@H](O)[C@H]1C ZINC000306743430 167070270 /nfs/dbraw/zinc/07/02/70/167070270.db2.gz XFXFYPHKUSMANE-BDAKNGLRSA-N 0 0 200.282 0.950 10 0 BCAERN COCCC[N@@H+]1CC[C@@H](CC(=O)[O-])C1 ZINC000077297060 174233733 /nfs/dbraw/zinc/23/37/33/174233733.db2.gz SJYHQXQFCBPBBE-VIFPVBQESA-N 0 0 201.266 0.820 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000040472264 167096007 /nfs/dbraw/zinc/09/60/07/167096007.db2.gz GNNMMWZRZWEMDC-VIFPVBQESA-N 0 0 228.292 0.450 10 0 BCAERN COCC[N@H+](CC(=O)[O-])[C@H](C)COC ZINC000042608347 174286080 /nfs/dbraw/zinc/28/60/80/174286080.db2.gz OXMRLXDDXLAQDE-MRVPVSSYSA-N 0 0 205.254 0.054 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)c1ccco1 ZINC000074774554 487573397 /nfs/dbraw/zinc/57/33/97/487573397.db2.gz ZQZAODWTINZESO-JTQLQIEISA-N 0 0 238.287 0.682 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393358587 487574090 /nfs/dbraw/zinc/57/40/90/487574090.db2.gz YEGGIDGSAZPXIH-HTQZYQBOSA-N 0 0 236.275 0.115 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C1CCCC1 ZINC000074774548 487573914 /nfs/dbraw/zinc/57/39/14/487573914.db2.gz FBQYUFLCRHFEMI-GFCCVEGCSA-N 0 0 240.347 0.966 10 0 BCAERN CCc1cnc(CN2CCO[C@@H](CO)C2)o1 ZINC000530939669 322899261 /nfs/dbraw/zinc/89/92/61/322899261.db2.gz TUSIRENDFDUGBP-SNVBAGLBSA-N 0 0 226.276 0.430 10 0 BCAERN C[NH2+][C@@H](C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000324323862 487576016 /nfs/dbraw/zinc/57/60/16/487576016.db2.gz IOCREJVXPWKURS-JGVFFNPUSA-N 0 0 202.298 0.118 10 0 BCAERN CC(C)OCCCN1CCO[C@@H](CO)C1 ZINC000336647336 167216467 /nfs/dbraw/zinc/21/64/67/167216467.db2.gz MDBDJJIVQYYVLG-LLVKDONJSA-N 0 0 217.309 0.495 10 0 BCAERN Cn1cnc(N2CC(n3cccn3)C2)cc1=O ZINC000585570883 487587110 /nfs/dbraw/zinc/58/71/10/487587110.db2.gz SMJPETFMEVDALG-UHFFFAOYSA-N 0 0 231.259 0.038 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCC(C)(CO)CO ZINC000393871748 487587361 /nfs/dbraw/zinc/58/73/61/487587361.db2.gz KQHHTTUXPKHBRF-VHSXEESVSA-N 0 0 229.320 0.530 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCC[C@@H](O)C2)c1N ZINC000680474979 487602861 /nfs/dbraw/zinc/60/28/61/487602861.db2.gz NHNOGOBZWAHROI-HTQZYQBOSA-N 0 0 238.291 0.036 10 0 BCAERN CC(C)S(=O)(=O)N1CCNC[C@@H]1C ZINC000054371152 167319776 /nfs/dbraw/zinc/31/97/76/167319776.db2.gz HHPBJTIVLGZBBO-QMMMGPOBSA-N 0 0 206.311 0.018 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)C[C@H]2C)C1 ZINC000674684959 487606510 /nfs/dbraw/zinc/60/65/10/487606510.db2.gz OPANYRLGHOWUAH-HWOCKDDLSA-N 0 0 224.304 0.770 10 0 BCAERN CC[C@@H](C)NC(=O)CCNC(=O)[C@@H](C)COC ZINC000103384059 487610926 /nfs/dbraw/zinc/61/09/26/487610926.db2.gz CVMUWEMBLLXBRK-VHSXEESVSA-N 0 0 244.335 0.690 10 0 BCAERN CC[C@@H](C)NC(=O)CCNC(=O)[C@H](C)COC ZINC000103384063 487610725 /nfs/dbraw/zinc/61/07/25/487610725.db2.gz CVMUWEMBLLXBRK-NXEZZACHSA-N 0 0 244.335 0.690 10 0 BCAERN CO[C@@H]1CCCN(C(=O)[C@H]2COCCN2)CC1 ZINC000662835225 409943044 /nfs/dbraw/zinc/94/30/44/409943044.db2.gz LONNJNGSCIXAOE-GHMZBOCLSA-N 0 0 242.319 0.002 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1COCCN1)c1ccccn1 ZINC000662843585 409948707 /nfs/dbraw/zinc/94/87/07/409948707.db2.gz TVNIAWRGUOYIJY-CMPLNLGQSA-N 0 0 249.314 0.290 10 0 BCAERN C[NH+](C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000069553812 410010888 /nfs/dbraw/zinc/01/08/88/410010888.db2.gz YEKMUOMXRLSQDM-MRVPVSSYSA-N 0 0 246.307 0.916 10 0 BCAERN Brc1cn2c(n1)CNCC2 ZINC000082913473 166104170 /nfs/dbraw/zinc/10/41/70/166104170.db2.gz VYRQGULVQFOHGM-UHFFFAOYSA-N 0 0 202.055 0.749 10 0 BCAERN CCn1ncnc1CN1CC[C@H](CCO)C1 ZINC000159773481 410465344 /nfs/dbraw/zinc/46/53/44/410465344.db2.gz IJAWDSJYCNFQFO-SNVBAGLBSA-N 0 0 224.308 0.502 10 0 BCAERN CCN(CC)C(=O)[C@]1(OC)CCOC1 ZINC000355472773 169759201 /nfs/dbraw/zinc/75/92/01/169759201.db2.gz YKKNOFDEHGRYNC-JTQLQIEISA-N 0 0 201.266 0.660 10 0 BCAERN CC(=O)c1ccsc1S(N)(=O)=O ZINC000149670850 166484431 /nfs/dbraw/zinc/48/44/31/166484431.db2.gz NJFKNKDJFNPJGY-UHFFFAOYSA-N 0 0 205.260 0.598 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000082277414 166531818 /nfs/dbraw/zinc/53/18/18/166531818.db2.gz RFWHEZTWAHUVCP-MRVPVSSYSA-N 0 0 222.292 0.755 10 0 BCAERN CC(C)CCNC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000040177279 166852976 /nfs/dbraw/zinc/85/29/76/166852976.db2.gz KFOTTYXCKYSZRB-UWVGGRQHSA-N 0 0 242.319 0.442 10 0 BCAERN CC[C@H](NC(=O)N1CCCCCC1)C(N)=O ZINC000393604572 410749281 /nfs/dbraw/zinc/74/92/81/410749281.db2.gz XWNWIPOAUHWVOJ-VIFPVBQESA-N 0 0 227.308 0.836 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)N[C@@H]1CCOC1 ZINC000395026553 410831646 /nfs/dbraw/zinc/83/16/46/410831646.db2.gz FVDMACYUULMQPO-BBBLOLIVSA-N 0 0 228.292 0.330 10 0 BCAERN CC(C)CC[C@@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028000562 166889409 /nfs/dbraw/zinc/88/94/09/166889409.db2.gz WSOOKVSUFQFWSU-BDAKNGLRSA-N 0 0 230.308 0.729 10 0 BCAERN Cc1nc(=NCCC2(C[NH3+])CC2)s[n-]1 ZINC000395907654 410866742 /nfs/dbraw/zinc/86/67/42/410866742.db2.gz NLTWJIJNDGMFGT-UHFFFAOYSA-N 0 0 212.322 0.809 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)CC)C(=O)[O-] ZINC000040490739 410876484 /nfs/dbraw/zinc/87/64/84/410876484.db2.gz OEZHVWQLBKQPLE-HLTSFMKQSA-N 0 0 230.308 0.729 10 0 BCAERN CC(C)CNc1nc2[nH]cnc2c(=O)[nH]1 ZINC000083345001 167019123 /nfs/dbraw/zinc/01/91/23/167019123.db2.gz FKEKCYXKBMKFGI-UHFFFAOYSA-N 0 0 207.237 0.714 10 0 BCAERN CC(C)NS(=O)(=O)CC1(C)COC1 ZINC000335613405 167122892 /nfs/dbraw/zinc/12/28/92/167122892.db2.gz GGINAAVPWFFCNH-UHFFFAOYSA-N 0 0 207.295 0.351 10 0 BCAERN CC(C)NS(=O)(=O)Cc1ccncc1 ZINC000095088625 167123458 /nfs/dbraw/zinc/12/34/58/167123458.db2.gz NACRLODMSOGEAB-UHFFFAOYSA-N 0 0 214.290 0.909 10 0 BCAERN CC(C)Nc1nc(Cl)nc(-n2cncn2)n1 ZINC000061535940 167149793 /nfs/dbraw/zinc/14/97/93/167149793.db2.gz ZXCPORRLXLCPIZ-UHFFFAOYSA-N 0 0 239.670 0.926 10 0 BCAERN CC(C)OCC(=O)N[C@@H](C)c1nncn1C ZINC000122127042 167188599 /nfs/dbraw/zinc/18/85/99/167188599.db2.gz AUQBFRFXOKSZNV-QMMMGPOBSA-N 0 0 226.280 0.417 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337801460 167189951 /nfs/dbraw/zinc/18/99/51/167189951.db2.gz ZCWPLZAATFOHRK-RKDXNWHRSA-N 0 0 228.292 0.195 10 0 BCAERN CC(C)OCCCN1CCO[C@H](CO)C1 ZINC000336647337 167215498 /nfs/dbraw/zinc/21/54/98/167215498.db2.gz MDBDJJIVQYYVLG-NSHDSACASA-N 0 0 217.309 0.495 10 0 BCAERN CC(C)Oc1ccc(O)c(S(N)(=O)=O)c1 ZINC000095710733 167297657 /nfs/dbraw/zinc/29/76/57/167297657.db2.gz ZPWYGNJMZGMIKV-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)Oc1nc(N(C)CC(N)=O)ccc1N ZINC000037268668 167312766 /nfs/dbraw/zinc/31/27/66/167312766.db2.gz KBOHEIXDKOIZSX-UHFFFAOYSA-N 0 0 238.291 0.373 10 0 BCAERN CC(C)SCCNC(=O)[C@H]1CNC(=O)C1 ZINC000308818351 167330476 /nfs/dbraw/zinc/33/04/76/167330476.db2.gz PTTIGNWYFBVIHT-MRVPVSSYSA-N 0 0 230.333 0.380 10 0 BCAERN CC(C)[C@@H](C)NC(=O)C1=NNC(=O)CC1 ZINC000035149872 167371719 /nfs/dbraw/zinc/37/17/19/167371719.db2.gz QNBYDRMEPVGDNJ-SSDOTTSWSA-N 0 0 211.265 0.413 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)C1(C(=O)[O-])CC1 ZINC000050292026 167394991 /nfs/dbraw/zinc/39/49/91/167394991.db2.gz QXKRELSNWVHLQZ-SECBINFHSA-N 0 0 242.319 0.554 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040471364 167428949 /nfs/dbraw/zinc/42/89/49/167428949.db2.gz RDKBPENYPMWWFU-RKDXNWHRSA-N 0 0 228.292 0.354 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398827203 410991643 /nfs/dbraw/zinc/99/16/43/410991643.db2.gz GRCRHTVSRJJLRE-GARJFASQSA-N 0 0 249.314 0.951 10 0 BCAERN CCO[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110356332 411083046 /nfs/dbraw/zinc/08/30/46/411083046.db2.gz AZLPCIWUUCDDGF-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CN(CC(F)(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000110352909 411083092 /nfs/dbraw/zinc/08/30/92/411083092.db2.gz QAAYDKVBSLBLJB-RXMQYKEDSA-N 0 0 224.182 0.143 10 0 BCAERN CCOC1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110355905 411083698 /nfs/dbraw/zinc/08/36/98/411083698.db2.gz CMLOIUXVVXPKEF-VIFPVBQESA-N 0 0 240.303 0.150 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1ccccn1 ZINC000110357762 411083963 /nfs/dbraw/zinc/08/39/63/411083963.db2.gz INTNUZGOXCURHR-IUCAKERBSA-N 0 0 233.271 0.395 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110357306 411084013 /nfs/dbraw/zinc/08/40/13/411084013.db2.gz RMILVCXGWPTUTF-IUCAKERBSA-N 0 0 210.277 0.381 10 0 BCAERN COCc1nnc(NC[C@H](O)C(C)(C)C)s1 ZINC000336710733 411130585 /nfs/dbraw/zinc/13/05/85/411130585.db2.gz RWRJSVHWQWNLDJ-ZETCQYMHSA-N 0 0 245.348 1.503 10 0 BCAERN CCOc1cncc(N2CCCCN2)n1 ZINC000400683074 411158877 /nfs/dbraw/zinc/15/88/77/411158877.db2.gz XSPKKUBVUGXCNI-UHFFFAOYSA-N 0 0 208.265 0.980 10 0 BCAERN CCOC(=O)N1CCO[C@H](n2ccc(N)n2)C1 ZINC000616643158 411242377 /nfs/dbraw/zinc/24/23/77/411242377.db2.gz CUYKAFWAQPXFRU-VIFPVBQESA-N 0 0 240.263 0.453 10 0 BCAERN COc1c(N)ncnc1N[C@@H]1CCC[C@H](O)C1 ZINC000656109861 411181049 /nfs/dbraw/zinc/18/10/49/411181049.db2.gz KFJRACMOXWDDJX-SFYZADRCSA-N 0 0 238.291 0.783 10 0 BCAERN CC(C)n1cc(CS(C)(=O)=O)nn1 ZINC000062296858 167752683 /nfs/dbraw/zinc/75/26/83/167752683.db2.gz JIZFSDQIFHSZLS-UHFFFAOYSA-N 0 0 203.267 0.404 10 0 BCAERN CCC[C@H](NC(=O)C[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000128982034 411194782 /nfs/dbraw/zinc/19/47/82/411194782.db2.gz DLFOFWIBXPNNOC-BDAKNGLRSA-N 0 0 230.308 0.729 10 0 BCAERN CC(C)n1ccnc(N[C@@H](C)CO)c1=O ZINC000061762884 167770864 /nfs/dbraw/zinc/77/08/64/167770864.db2.gz UNZURSSCIQVRRQ-QMMMGPOBSA-N 0 0 211.265 0.617 10 0 BCAERN C[C@H]1C[NH+](CC2(C(=O)[O-])CC2)C[C@H](C)O1 ZINC000652366137 411218563 /nfs/dbraw/zinc/21/85/63/411218563.db2.gz DTFMHILUGPWLCA-IUCAKERBSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@H](N[C@@H]1CCNC1=O)c1ccc(F)cn1 ZINC000658052224 411220142 /nfs/dbraw/zinc/22/01/42/411220142.db2.gz IIEXTUSOSHLRTJ-OIBJUYFYSA-N 0 0 223.251 0.760 10 0 BCAERN CO[C@@H](C)CN1CCO[C@H](c2noc(C)n2)C1 ZINC000367805172 411228558 /nfs/dbraw/zinc/22/85/58/411228558.db2.gz WAJBBVYPOGTMQH-WPRPVWTQSA-N 0 0 241.291 0.786 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccnc(N)c2)C1 ZINC000616664290 411232343 /nfs/dbraw/zinc/23/23/43/411232343.db2.gz UQWDBPANRBWGIF-LLVKDONJSA-N 0 0 235.287 0.626 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccc(N)nc2)C1 ZINC000616652004 411232967 /nfs/dbraw/zinc/23/29/67/411232967.db2.gz XTNXYHVGYIQQRC-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cc(N)n[nH]2)C1 ZINC000616633306 411241571 /nfs/dbraw/zinc/24/15/71/411241571.db2.gz PBCBJWCWMGHZAR-MRVPVSSYSA-N 0 0 239.279 0.095 10 0 BCAERN CNC(=O)c1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)nn1 ZINC000645381208 411165601 /nfs/dbraw/zinc/16/56/01/411165601.db2.gz GXHVRSHSMSMMPR-IVZWLZJFSA-N 0 0 246.314 1.437 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cc(N)n[nH]1 ZINC000616639621 411261297 /nfs/dbraw/zinc/26/12/97/411261297.db2.gz QOVOLTYYVURQKH-ZETCQYMHSA-N 0 0 226.236 0.132 10 0 BCAERN COC(=O)N1CCO[C@H](n2ccc(N)n2)CC1 ZINC000616662859 411261358 /nfs/dbraw/zinc/26/13/58/411261358.db2.gz BDTHRWSZXPUOPT-VIFPVBQESA-N 0 0 240.263 0.453 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1cc(N)n[nH]1 ZINC000616656751 411262016 /nfs/dbraw/zinc/26/20/16/411262016.db2.gz GLGICBFZDMHECG-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN Nc1ncn(CC2SCCS2)n1 ZINC000575451730 411279950 /nfs/dbraw/zinc/27/99/50/411279950.db2.gz BUYPEFPBVVIROZ-UHFFFAOYSA-N 0 0 202.308 0.666 10 0 BCAERN CCN(CC)c1ncc(C(=O)OC)c(N)n1 ZINC000073667213 169807072 /nfs/dbraw/zinc/80/70/72/169807072.db2.gz YHRMNXYFBPBBBG-UHFFFAOYSA-N 0 0 224.264 0.692 10 0 BCAERN Cn1ncc(Br)c1-c1nnc(N)o1 ZINC000575485109 411291949 /nfs/dbraw/zinc/29/19/49/411291949.db2.gz ZJXRTMLYONMUHT-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)OC[C@@H]2O ZINC000261508454 411320855 /nfs/dbraw/zinc/32/08/55/411320855.db2.gz SPOCLUHBMKDJDW-KWQFWETISA-N 0 0 229.276 0.757 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2c[nH]nc2N)C1 ZINC000616652545 411259417 /nfs/dbraw/zinc/25/94/17/411259417.db2.gz PVWRAGRLYREZRB-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1c[nH]nc1N ZINC000616647662 411259663 /nfs/dbraw/zinc/25/96/63/411259663.db2.gz OVBMFXAAPURLHH-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccnc(N)c2)C1 ZINC000616677734 411261108 /nfs/dbraw/zinc/26/11/08/411261108.db2.gz UFMXUJSAJJUSCM-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2c(c1)CCN2 ZINC000659328101 411357451 /nfs/dbraw/zinc/35/74/51/411357451.db2.gz CPYUDZCDKAICRI-LLVKDONJSA-N 0 0 245.282 0.273 10 0 BCAERN CC1(C)CSC(NCC(=O)NC2CC2)=N1 ZINC000036782635 167976166 /nfs/dbraw/zinc/97/61/66/167976166.db2.gz KVDMDMCBAHUNBS-UHFFFAOYSA-N 0 0 227.333 0.736 10 0 BCAERN COc1ccnc(NCC(F)(F)CN)n1 ZINC000164937597 411338985 /nfs/dbraw/zinc/33/89/85/411338985.db2.gz HUCOPBPYKBSKAQ-UHFFFAOYSA-N 0 0 218.207 0.491 10 0 BCAERN CC1(CS(=O)(=O)N2CCC23CCC3)COC1 ZINC000336295945 168052282 /nfs/dbraw/zinc/05/22/82/168052282.db2.gz ATVBPBBZKLLLFR-UHFFFAOYSA-N 0 0 245.344 0.981 10 0 BCAERN CC1(NC(=O)c2nc(N)n[nH]2)CCCC1 ZINC000055169398 168063133 /nfs/dbraw/zinc/06/31/33/168063133.db2.gz CHQXSYMKVJGWEK-UHFFFAOYSA-N 0 0 209.253 0.449 10 0 BCAERN CC1(O)CN(C(=O)C[C@@H]2CCCCC(=O)N2)C1 ZINC000328694311 168068369 /nfs/dbraw/zinc/06/83/69/168068369.db2.gz JXMZDCFCYGIVDT-VIFPVBQESA-N 0 0 240.303 0.869 10 0 BCAERN CC1=NS(=O)(=O)N(C(C)C)C(N)=C1 ZINC000075603552 168136572 /nfs/dbraw/zinc/13/65/72/168136572.db2.gz DWKTUEPQSCZRFA-UHFFFAOYSA-N 0 0 203.267 0.216 10 0 BCAERN CC1=NO[C@](C)(CNC(=O)[C@@H]2CCCO2)C1 ZINC000064555520 168136695 /nfs/dbraw/zinc/13/66/95/168136695.db2.gz JKLKEVYCIOMGKO-ONGXEEELSA-N 0 0 226.276 0.837 10 0 BCAERN CC1CCC(CNC(=O)c2nc(N)n[nH]2)CC1 ZINC000063146177 168155217 /nfs/dbraw/zinc/15/52/17/168155217.db2.gz RQUMFQOVTMVSAY-UHFFFAOYSA-N 0 0 237.307 0.943 10 0 BCAERN CC1CCC(OC(=O)[C@@H]2C[C@@H](O)CN2)CC1 ZINC000048633009 168166564 /nfs/dbraw/zinc/16/65/64/168166564.db2.gz LWZIPPCETDPQIE-DJRKXVOMSA-N 0 0 227.304 0.831 10 0 BCAERN CC1CCC(OC(=O)[C@@H](N)CO)CC1 ZINC000048633031 168167189 /nfs/dbraw/zinc/16/71/89/168167189.db2.gz JLNGCJNOKXRPFP-HACHORDNSA-N 0 0 201.266 0.428 10 0 BCAERN CC1CCN(C(=O)N(C)CCOCCO)CC1 ZINC000302478935 168172680 /nfs/dbraw/zinc/17/26/80/168172680.db2.gz YKLFGVIPYVJFML-UHFFFAOYSA-N 0 0 244.335 0.779 10 0 BCAERN CC1CCN(S(=O)(=O)N2CCC[C@H]2N)CC1 ZINC000020256055 168184455 /nfs/dbraw/zinc/18/44/55/168184455.db2.gz KERXXBUUEDLPEZ-JTQLQIEISA-N 0 0 247.364 0.344 10 0 BCAERN CC1CN(S(=O)(=O)CC2(C)COC2)C1 ZINC000336463459 168191388 /nfs/dbraw/zinc/19/13/88/168191388.db2.gz KFQCCDRTQUICTH-UHFFFAOYSA-N 0 0 219.306 0.304 10 0 BCAERN CCC(C)(C)NC(=O)Cn1cc(N)cn1 ZINC000035320813 168291357 /nfs/dbraw/zinc/29/13/57/168291357.db2.gz NQMAFCKZQWWNTE-UHFFFAOYSA-N 0 0 210.281 0.770 10 0 BCAERN CCC(C)(C)NC(=O)[C@H]1CSCN1 ZINC000019517739 168296375 /nfs/dbraw/zinc/29/63/75/168296375.db2.gz JJIKCOJFCYONGO-SSDOTTSWSA-N 0 0 202.323 0.954 10 0 BCAERN CCC(C)(C)NC(=O)c1ccc(N)nn1 ZINC000050696973 168296609 /nfs/dbraw/zinc/29/66/09/168296609.db2.gz RREBRGYSSGYNNX-UHFFFAOYSA-N 0 0 208.265 0.977 10 0 BCAERN C[C@@H]1CCCN(C(=O)N[C@@H]2CCNC2=O)C1 ZINC000657031256 411393678 /nfs/dbraw/zinc/39/36/78/411393678.db2.gz HTAZOLONMBLNIR-RKDXNWHRSA-N 0 0 225.292 0.316 10 0 BCAERN CCOC(=O)[C@@H]1COCCCN1C(=O)OCC ZINC000616648893 411411315 /nfs/dbraw/zinc/41/13/15/411411315.db2.gz FZEINRZJIYZMKG-VIFPVBQESA-N 0 0 245.275 0.797 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cnco1 ZINC000616648287 411411332 /nfs/dbraw/zinc/41/13/32/411411332.db2.gz KWVYKIFEOLLXMC-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1C(=O)OC ZINC000616648203 411411402 /nfs/dbraw/zinc/41/14/02/411411402.db2.gz AWKMQCGHQDHZLS-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1CO ZINC000616648166 411412015 /nfs/dbraw/zinc/41/20/15/411412015.db2.gz RBWRYGRRSXVUSC-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CCN(C[C@H](C)C(=O)[O-])C(=O)[C@H]1CCCC[NH2+]1 ZINC000061221617 169889220 /nfs/dbraw/zinc/88/92/20/169889220.db2.gz MDPUDYHUHLGMNG-VHSXEESVSA-N 0 0 242.319 0.698 10 0 BCAERN CNc1nnc(C(=O)NC2(C)CC2)s1 ZINC000228918473 411434738 /nfs/dbraw/zinc/43/47/38/411434738.db2.gz FQCZLADVHJBKQU-UHFFFAOYSA-N 0 0 212.278 0.862 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCCOC2)cn1 ZINC000071024728 411449306 /nfs/dbraw/zinc/44/93/06/411449306.db2.gz IRMFMIFSYMWQJU-SECBINFHSA-N 0 0 221.260 0.573 10 0 BCAERN CCN(Cc1ccccc1N)c1nnnn1C ZINC000062939444 169918427 /nfs/dbraw/zinc/91/84/27/169918427.db2.gz RDLFBXAFCOVOKP-UHFFFAOYSA-N 0 0 232.291 0.819 10 0 BCAERN Cc1nc(CNC[C@H]2CN(C)CCO2)[nH]c1C ZINC000657349979 411475761 /nfs/dbraw/zinc/47/57/61/411475761.db2.gz WZHNZMMXUWKALB-NSHDSACASA-N 0 0 238.335 0.447 10 0 BCAERN CCN1C(=O)C[C@H](NCc2ncccc2C)C1=O ZINC000104075332 169946833 /nfs/dbraw/zinc/94/68/33/169946833.db2.gz XKTOFMZBUHKDNU-JTQLQIEISA-N 0 0 247.298 0.627 10 0 BCAERN COc1cccc(CN[C@@H]2CCNC2=O)c1F ZINC000657524040 411540719 /nfs/dbraw/zinc/54/07/19/411540719.db2.gz PNCHVTJFEDUGBQ-SECBINFHSA-N 0 0 238.262 0.812 10 0 BCAERN CCN1C[C@H](O)c2sccc2S1(=O)=O ZINC000020608740 170040775 /nfs/dbraw/zinc/04/07/75/170040775.db2.gz DHERCBPGUGLQTP-LURJTMIESA-N 0 0 233.314 0.806 10 0 BCAERN COCc1ccc(CN[C@@H]2CCNC2=O)o1 ZINC000657524150 411540865 /nfs/dbraw/zinc/54/08/65/411540865.db2.gz JWNPOPCZZYRJQB-SNVBAGLBSA-N 0 0 224.260 0.404 10 0 BCAERN CCNC(=O)CCCC(=O)N[C@H]1C[C@H]1C ZINC000104896575 170049156 /nfs/dbraw/zinc/04/91/56/170049156.db2.gz LOVDVDGOZMCUIE-BDAKNGLRSA-N 0 0 212.293 0.817 10 0 BCAERN CCNC(=O)CN(C)Cc1ccc(O)c(N)c1 ZINC000049725869 170054978 /nfs/dbraw/zinc/05/49/78/170054978.db2.gz DKJGUEBXEMJVDS-UHFFFAOYSA-N 0 0 237.303 0.542 10 0 BCAERN CCNC(=O)CN(C)c1cccc(N)c1 ZINC000041023059 170055388 /nfs/dbraw/zinc/05/53/88/170055388.db2.gz FOSBYELLAUKNTJ-UHFFFAOYSA-N 0 0 207.277 0.841 10 0 BCAERN CCNC(=O)CN(C)c1ccc(F)cc1N ZINC000049726776 170055466 /nfs/dbraw/zinc/05/54/66/170055466.db2.gz NZMQFNVJTSWPKC-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN CC(C)n1nccc1CN[C@@H]1CCNC1=O ZINC000657524599 411542461 /nfs/dbraw/zinc/54/24/61/411542461.db2.gz UKVAXTKUJVLEJA-SNVBAGLBSA-N 0 0 222.292 0.442 10 0 BCAERN CCNC(=O)CNCc1cn2ccccc2n1 ZINC000035138683 170064591 /nfs/dbraw/zinc/06/45/91/170064591.db2.gz VQEHJBIBRRSOAY-UHFFFAOYSA-N 0 0 232.287 0.560 10 0 BCAERN CCNC(=O)CNc1nc(C)nc(C)c1F ZINC000309957434 170067503 /nfs/dbraw/zinc/06/75/03/170067503.db2.gz JCZXDWPTCLKLCA-UHFFFAOYSA-N 0 0 226.255 0.781 10 0 BCAERN CCNC(=O)CS(=O)(=O)c1ccccc1N ZINC000042192051 170068164 /nfs/dbraw/zinc/06/81/64/170068164.db2.gz YVQSIXOEYZZDNT-UHFFFAOYSA-N 0 0 242.300 0.179 10 0 BCAERN CCNC(=O)Cc1nc(-c2ccccn2)n[nH]1 ZINC000032607161 170071265 /nfs/dbraw/zinc/07/12/65/170071265.db2.gz GZCORJOVZYIITM-UHFFFAOYSA-N 0 0 231.259 0.545 10 0 BCAERN CCNC(=O)N1CCSC[C@@H]1CO ZINC000306267057 170074757 /nfs/dbraw/zinc/07/47/57/170074757.db2.gz HJNCIZXSBUTLDU-ZETCQYMHSA-N 0 0 204.295 0.126 10 0 BCAERN CCNC(=O)c1cc(N[C@H](C)C(N)=O)ccn1 ZINC000035795462 170100775 /nfs/dbraw/zinc/10/07/75/170100775.db2.gz KTCDSKUAMXWKBX-SSDOTTSWSA-N 0 0 236.275 0.117 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000061297352 170106545 /nfs/dbraw/zinc/10/65/45/170106545.db2.gz AOAXGOYWVSZNEH-QMMMGPOBSA-N 0 0 228.292 0.450 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000104212921 170107286 /nfs/dbraw/zinc/10/72/86/170107286.db2.gz BNHNRXAZMDJVND-RKDXNWHRSA-N 0 0 242.319 0.554 10 0 BCAERN CCNS(=O)(=O)c1cc(N)cs1 ZINC000041043890 170136787 /nfs/dbraw/zinc/13/67/87/170136787.db2.gz QQLDOTHFXZFMEN-UHFFFAOYSA-N 0 0 206.292 0.629 10 0 BCAERN CCNS(=O)(=O)c1cc(N)ccc1F ZINC000037052586 170137274 /nfs/dbraw/zinc/13/72/74/170137274.db2.gz BROJHZLTUSKUAY-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000061273173 170138645 /nfs/dbraw/zinc/13/86/45/170138645.db2.gz AQDZMCGKNGBHOT-VHSXEESVSA-N 0 0 242.319 0.840 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000061273175 170139291 /nfs/dbraw/zinc/13/92/91/170139291.db2.gz AQDZMCGKNGBHOT-UWVGGRQHSA-N 0 0 242.319 0.840 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N[C@H](C(=O)[O-])C(C)(C)C ZINC000061273297 170139437 /nfs/dbraw/zinc/13/94/37/170139437.db2.gz WXBVTTHGQUOEQE-WCBMZHEXSA-N 0 0 244.335 0.990 10 0 BCAERN CCN[C@@H](c1cn[nH]c1)c1nccn1C ZINC000062779822 170149544 /nfs/dbraw/zinc/14/95/44/170149544.db2.gz OSZTYWREDPWTDA-VIFPVBQESA-N 0 0 205.265 0.842 10 0 BCAERN CCNc1ncccc1CN(C)CC(=O)NC ZINC000052720112 170178516 /nfs/dbraw/zinc/17/85/16/170178516.db2.gz HEEBQFWQDZNNAM-UHFFFAOYSA-N 0 0 236.319 0.691 10 0 BCAERN CCNc1ncnc(-n2ccnc2)c1N ZINC000040707585 170178722 /nfs/dbraw/zinc/17/87/22/170178722.db2.gz YERCOHZPXMWIDC-UHFFFAOYSA-N 0 0 204.237 0.676 10 0 BCAERN CCOC(=O)C=C(N)C(=O)NCc1ccco1 ZINC000021945188 170182851 /nfs/dbraw/zinc/18/28/51/170182851.db2.gz BKINEBWWGSRHHK-TWGQIWQCSA-N 0 0 238.243 0.302 10 0 BCAERN CCOC(=O)C(C(=O)OCC)=C1CCC(=O)O1 ZINC000001768203 170185535 /nfs/dbraw/zinc/18/55/35/170185535.db2.gz HPIJXOBAQIJESE-UHFFFAOYSA-N 0 0 242.227 0.704 10 0 BCAERN CCOC(=O)C(C)(C)NC(=O)[C@H](C)COC ZINC000103393598 170187172 /nfs/dbraw/zinc/18/71/72/170187172.db2.gz NKEKHDPZKYSELS-MRVPVSSYSA-N 0 0 231.292 0.727 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CC[C@@H](O)C1 ZINC000039928030 170190005 /nfs/dbraw/zinc/19/00/05/170190005.db2.gz MLOZQIXOIZCXKB-MRVPVSSYSA-N 0 0 230.260 0.644 10 0 BCAERN CCOC(=O)C1=NO[C@H](CCCCO)C1 ZINC000039149759 170192197 /nfs/dbraw/zinc/19/21/97/170192197.db2.gz ITGHVTNTMHRXLP-MRVPVSSYSA-N 0 0 215.249 0.857 10 0 BCAERN CCOC(=O)CCCNC(=O)NCC[C@@H](C)O ZINC000114823272 170201581 /nfs/dbraw/zinc/20/15/81/170201581.db2.gz YXSXWGATYUPPPP-SECBINFHSA-N 0 0 246.307 0.400 10 0 BCAERN CCOC(=O)CCNCC(=O)OC(C)(C)C ZINC000045702599 170209112 /nfs/dbraw/zinc/20/91/12/170209112.db2.gz RTPMKNUCZODPRW-UHFFFAOYSA-N 0 0 231.292 0.871 10 0 BCAERN CCOC(=O)CN(C(C)C)[C@H](CC)C(N)=O ZINC000061678740 170213058 /nfs/dbraw/zinc/21/30/58/170213058.db2.gz QHWDGMBXOPSARD-SECBINFHSA-N 0 0 230.308 0.524 10 0 BCAERN CCOC(=O)CN(C)C(=O)c1c(C)n[nH]c1C ZINC000042693761 170213848 /nfs/dbraw/zinc/21/38/48/170213848.db2.gz NGLFVLMDZNSCIZ-UHFFFAOYSA-N 0 0 239.275 0.662 10 0 BCAERN CCOC(=O)CN(C)CC(=O)N(C)C(C)C ZINC000050066436 170214710 /nfs/dbraw/zinc/21/47/10/170214710.db2.gz ZAFAWKOSGZHUAX-UHFFFAOYSA-N 0 0 230.308 0.348 10 0 BCAERN CCOC(=O)CNC(=O)N1C[C@@H](C)OC[C@H]1C ZINC000035789694 170222896 /nfs/dbraw/zinc/22/28/96/170222896.db2.gz UGQLYABEPSMLFZ-RKDXNWHRSA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)CNC(=O)Cc1ccccn1 ZINC000037472764 170222969 /nfs/dbraw/zinc/22/29/69/170222969.db2.gz AUNVSARZBUPOIN-UHFFFAOYSA-N 0 0 222.244 0.303 10 0 BCAERN CCOC(=O)CNC(=O)Nc1cnn(CC)c1 ZINC000035782022 170223212 /nfs/dbraw/zinc/22/32/12/170223212.db2.gz CDQWLGJQAHEVOX-UHFFFAOYSA-N 0 0 240.263 0.588 10 0 BCAERN CCOC(=O)CNC[C@@H]1CCCOC1 ZINC000038045638 170225323 /nfs/dbraw/zinc/22/53/23/170225323.db2.gz PFNCJYRNDZEFHE-VIFPVBQESA-N 0 0 201.266 0.566 10 0 BCAERN CCOC(=O)CN[C@@H](C)[C@@H]1CCCO1 ZINC000035735723 170226134 /nfs/dbraw/zinc/22/61/34/170226134.db2.gz HITHZMREIGEMKP-IUCAKERBSA-N 0 0 201.266 0.707 10 0 BCAERN COCc1nc(CNC/C=C/CO)cs1 ZINC000657592646 411556710 /nfs/dbraw/zinc/55/67/10/411556710.db2.gz LWUNGQYDBUNKQN-NSCUHMNNSA-N 0 0 228.317 0.928 10 0 BCAERN CCOC(=O)Cc1ccc(C=O)c(=O)[nH]1 ZINC000095774024 170235518 /nfs/dbraw/zinc/23/55/18/170235518.db2.gz QSXKJGRILCTVND-UHFFFAOYSA-N 0 0 209.201 0.293 10 0 BCAERN CCOC(=O)Cc1ccnc(C=O)c1N ZINC000095773443 170236438 /nfs/dbraw/zinc/23/64/38/170236438.db2.gz MPKTZPLIBAASMZ-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cn1cnc2ccc(N)cc2c1=O ZINC000035059098 170237962 /nfs/dbraw/zinc/23/79/62/170237962.db2.gz SCNGSUBHQZAVSI-UHFFFAOYSA-N 0 0 247.254 0.542 10 0 BCAERN CCOC(=O)N1CCc2nc(OC)ncc2C1 ZINC000098213296 170239911 /nfs/dbraw/zinc/23/99/11/170239911.db2.gz UDTWHTGTGQLSQB-UHFFFAOYSA-N 0 0 237.259 1.000 10 0 BCAERN CCOC(=O)[C@@H](C)[C@H](N)C(=O)OCC ZINC000031623604 170249241 /nfs/dbraw/zinc/24/92/41/170249241.db2.gz LKIOCESELMFMOE-BQBZGAKWSA-N 0 0 203.238 0.076 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccc(O)cc1O ZINC000044339848 170253632 /nfs/dbraw/zinc/25/36/32/170253632.db2.gz JMXGXMMHIGGYBL-VIFPVBQESA-N 0 0 225.244 0.531 10 0 BCAERN CCOC(=O)[C@@H](N)COCCOC(C)C ZINC000045504211 170253767 /nfs/dbraw/zinc/25/37/67/170253767.db2.gz JGLITPUJEYSRSK-VIFPVBQESA-N 0 0 219.281 0.318 10 0 BCAERN CCOC(=O)[C@@H](NC(C)=O)C(F)(F)F ZINC000005717542 170254379 /nfs/dbraw/zinc/25/43/79/170254379.db2.gz DRWRYVFTPHJBEO-RXMQYKEDSA-N 0 0 213.155 0.617 10 0 BCAERN CCOC(=O)[C@@H](O)c1c(Cl)cnn1C ZINC000076163173 170256065 /nfs/dbraw/zinc/25/60/65/170256065.db2.gz DLIYMPUKVWTRCL-ZETCQYMHSA-N 0 0 218.640 0.670 10 0 BCAERN CCOC(=O)[C@@H]1CNN[C@H]1c1ccncc1 ZINC000071624571 170259750 /nfs/dbraw/zinc/25/97/50/170259750.db2.gz LMSIGVJPQZSJCH-ZJUUUORDSA-N 0 0 221.260 0.410 10 0 BCAERN CCOC(=O)[C@@H]1NC[C@@H](O)c2cc(O)ccc21 ZINC000031771474 170260187 /nfs/dbraw/zinc/26/01/87/170260187.db2.gz OAYKONALAFMHSQ-GHMZBOCLSA-N 0 0 237.255 0.633 10 0 BCAERN CCOC(=O)[C@@H]1c2ccncc2N[C@@H]1O ZINC000148528943 170260188 /nfs/dbraw/zinc/26/01/88/170260188.db2.gz CHIGAKZVLUGUOO-RKDXNWHRSA-N 0 0 208.217 0.472 10 0 BCAERN CCOC(=O)[C@@](N)(CC)Cc1c[nH]cn1 ZINC000169318636 170262638 /nfs/dbraw/zinc/26/26/38/170262638.db2.gz MJPSAKZJDVHCFS-SNVBAGLBSA-N 0 0 211.265 0.623 10 0 BCAERN CCOC(=O)[C@H](C)NCCc1nccn1C ZINC000084505996 170267861 /nfs/dbraw/zinc/26/78/61/170267861.db2.gz JHSBCMWLKMETHA-VIFPVBQESA-N 0 0 225.292 0.504 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)N1CCCC1 ZINC000049372701 170268452 /nfs/dbraw/zinc/26/84/52/170268452.db2.gz SNALQXCSRGHQIC-ZJUUUORDSA-N 0 0 242.319 0.539 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)N[C@H](C)CC ZINC000049373656 170268617 /nfs/dbraw/zinc/26/86/17/170268617.db2.gz PBCNCUHKJLDNOW-BBBLOLIVSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@H]1C ZINC000309972680 170268666 /nfs/dbraw/zinc/26/86/66/170268666.db2.gz QHPXDAGRYHXJFC-XHNCKOQMSA-N 0 0 228.292 0.195 10 0 BCAERN CCOC(=O)[C@H](CC)N1CCC(=O)CC1 ZINC000074373937 170272199 /nfs/dbraw/zinc/27/21/99/170272199.db2.gz AOCZEHUDHUGDGT-JTQLQIEISA-N 0 0 213.277 0.993 10 0 BCAERN CCOC(=O)[C@H](N)Cc1csc(C)n1 ZINC000044361768 170274894 /nfs/dbraw/zinc/27/48/94/170274894.db2.gz OHXGLUNAKPUINT-MRVPVSSYSA-N 0 0 214.290 0.884 10 0 BCAERN CCOC(=O)[C@H](O)Cc1nccn1CC ZINC000076165222 170278100 /nfs/dbraw/zinc/27/81/00/170278100.db2.gz NQSDEWBNTNUCNA-MRVPVSSYSA-N 0 0 212.249 0.370 10 0 BCAERN CCOC(=O)[C@H]1[C@@H]2C=C(C(=O)OC)O[C@@H]21 ZINC000034452231 170282639 /nfs/dbraw/zinc/28/26/39/170282639.db2.gz RZWKTOFPJZAYJO-GEVIPFJHSA-N 0 0 212.201 0.251 10 0 BCAERN CCOC(=O)[C@H]1c2ccncc2N[C@@H]1O ZINC000148528727 170282642 /nfs/dbraw/zinc/28/26/42/170282642.db2.gz CHIGAKZVLUGUOO-DTWKUNHWSA-N 0 0 208.217 0.472 10 0 BCAERN CCOC(=O)c1c(C)[nH]c(C(=O)CO)c1C ZINC000040449603 170287461 /nfs/dbraw/zinc/28/74/61/170287461.db2.gz KLLFANDHVMAQSN-UHFFFAOYSA-N 0 0 225.244 0.983 10 0 BCAERN CCOC(=O)c1c[nH]c(=O)cc1OCC ZINC000045805844 170290237 /nfs/dbraw/zinc/29/02/37/170290237.db2.gz WJDTZNLRCXNBNI-UHFFFAOYSA-N 0 0 211.217 0.950 10 0 BCAERN CCOC(=O)c1ccc2no[n+]([O-])c2c1 ZINC000096901580 170298714 /nfs/dbraw/zinc/29/87/14/170298714.db2.gz LWNNTOUMKJKTKA-UHFFFAOYSA-N 0 0 208.173 0.638 10 0 BCAERN CCOC(=O)c1ccn(N)c1C(=O)OCC ZINC000091692654 170301095 /nfs/dbraw/zinc/30/10/95/170301095.db2.gz RMZVULWUOBYEBW-UHFFFAOYSA-N 0 0 226.232 0.555 10 0 BCAERN CCOC(=O)c1csc([C@H](O)CO)n1 ZINC000039121850 170305339 /nfs/dbraw/zinc/30/53/39/170305339.db2.gz ODTXTHBYEYHWBJ-ZCFIWIBFSA-N 0 0 217.246 0.346 10 0 BCAERN CCOC(=O)c1n[nH]c(=S)n(C)c1=O ZINC000104380166 170305829 /nfs/dbraw/zinc/30/58/29/170305829.db2.gz BIKFVUAENYNAFT-UHFFFAOYSA-N 0 0 215.234 0.015 10 0 BCAERN CCOC(=O)c1nc(-c2cncnc2)no1 ZINC000035570414 170306581 /nfs/dbraw/zinc/30/65/81/170306581.db2.gz FADWYHQYBIHJET-UHFFFAOYSA-N 0 0 220.188 0.703 10 0 BCAERN CCOC(=O)c1ncc2c(n1)CC(=O)CC2 ZINC000095757729 170308397 /nfs/dbraw/zinc/30/83/97/170308397.db2.gz TZTOUBPGIOWNJD-UHFFFAOYSA-N 0 0 220.228 0.711 10 0 BCAERN CCOC(=O)c1ncnc2c1nc(C)n2C ZINC000097758638 170308844 /nfs/dbraw/zinc/30/88/44/170308844.db2.gz HGHNNUQHCNSQCA-UHFFFAOYSA-N 0 0 220.232 0.848 10 0 BCAERN CCOC(=O)c1nnc2nc(C)nn2c1C ZINC000072452870 170309914 /nfs/dbraw/zinc/30/99/14/170309914.db2.gz OWRVEOGEGUXHCK-UHFFFAOYSA-N 0 0 221.220 0.313 10 0 BCAERN CCOC(=O)c1nnc(-c2ccccn2)nc1O ZINC000027556678 170309958 /nfs/dbraw/zinc/30/99/58/170309958.db2.gz NDKNJYTZXPCJNH-UHFFFAOYSA-N 0 0 246.226 0.816 10 0 BCAERN CCOCC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116120760 170341449 /nfs/dbraw/zinc/34/14/49/170341449.db2.gz XVZBLZYVNOTXCD-SNVBAGLBSA-N 0 0 237.303 0.773 10 0 BCAERN CCOCC(=O)NC[C@H](O)c1ccc(N)cc1 ZINC000035366989 170344949 /nfs/dbraw/zinc/34/49/49/170344949.db2.gz JABWJIAIQHFJNV-NSHDSACASA-N 0 0 238.287 0.455 10 0 BCAERN CCCc1nccnc1NCCOCCO ZINC000663319112 411624423 /nfs/dbraw/zinc/62/44/23/411624423.db2.gz PQGMFCFZHYQVBN-UHFFFAOYSA-N 0 0 225.292 0.850 10 0 BCAERN Cc1nc(CN[C@H]2CCC(=O)N[C@@H]2C)co1 ZINC000660480404 411591385 /nfs/dbraw/zinc/59/13/85/411591385.db2.gz UFIPOTBPQPAPIF-XCBNKYQSSA-N 0 0 223.276 0.740 10 0 BCAERN COc1cc(CN2C[C@@H](OC)C[C@H]2CO)on1 ZINC000660509226 411595291 /nfs/dbraw/zinc/59/52/91/411595291.db2.gz ZKTCYPBYIFAVIN-IUCAKERBSA-N 0 0 242.275 0.265 10 0 BCAERN O=C1NC(=O)C(=CNc2nc[nH]n2)S1 ZINC000618255147 411676244 /nfs/dbraw/zinc/67/62/44/411676244.db2.gz PHCLXNAXONGLCV-IWQZZHSRSA-N 0 0 211.206 0.041 10 0 BCAERN CCOC(=O)N1CCO[C@@H](Nc2cc[nH]n2)C1 ZINC000616675531 411682788 /nfs/dbraw/zinc/68/27/88/411682788.db2.gz FJFXNSDSEDUIHW-SECBINFHSA-N 0 0 240.263 0.636 10 0 BCAERN CCOc1cccc2c(=O)ccn(CC(N)=O)c12 ZINC000072237147 170586278 /nfs/dbraw/zinc/58/62/78/170586278.db2.gz UIIPYIHBODMRKK-UHFFFAOYSA-N 0 0 246.266 0.886 10 0 BCAERN CCS(=O)(=O)c1ccc(N)c(N)c1 ZINC000034371322 170623827 /nfs/dbraw/zinc/62/38/27/170623827.db2.gz JRCUHLAJCDQEAS-UHFFFAOYSA-N 0 0 200.263 0.645 10 0 BCAERN CCS(=O)(=O)c1nnn(C(C)C)c1N ZINC000062296840 170623845 /nfs/dbraw/zinc/62/38/45/170623845.db2.gz LRSVXFMEJZKZRA-UHFFFAOYSA-N 0 0 218.282 0.235 10 0 BCAERN CCCc1nccnc1N1CCO[C@H](CO)C1 ZINC000663695868 411724663 /nfs/dbraw/zinc/72/46/63/411724663.db2.gz CTRGHQVHMANZGM-JTQLQIEISA-N 0 0 237.303 0.627 10 0 BCAERN CC[C@@H](C(N)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000061678675 170676006 /nfs/dbraw/zinc/67/60/06/170676006.db2.gz ZTAFXSCLDCDFMY-VIFPVBQESA-N 0 0 242.300 0.306 10 0 BCAERN CCOc1cc(N[C@@H]2CCNC2=O)ncn1 ZINC000664135140 411866064 /nfs/dbraw/zinc/86/60/64/411866064.db2.gz OYVPQKVTYMKLIN-SSDOTTSWSA-N 0 0 222.248 0.176 10 0 BCAERN C[C@@H](O)CNc1nc(F)ncc1Cl ZINC000575519690 411832157 /nfs/dbraw/zinc/83/21/57/411832157.db2.gz RGQLDMXBZZASCC-SCSAIBSYSA-N 0 0 205.620 1.062 10 0 BCAERN CC(=O)N1CCNC[C@@H]1c1ccc(N)nc1 ZINC000616640005 411854228 /nfs/dbraw/zinc/85/42/28/411854228.db2.gz UMJDIXHSDYYMSA-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCC[C@H](n2ccc(N)n2)C1 ZINC000616621606 411855470 /nfs/dbraw/zinc/85/54/70/411855470.db2.gz UHLXROIUJGGWPJ-VIFPVBQESA-N 0 0 208.265 0.649 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccnc(N)c1 ZINC000616639028 411855636 /nfs/dbraw/zinc/85/56/36/411855636.db2.gz IBRPRWGSEPUGPL-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cc(N)n[nH]1 ZINC000616655866 411856003 /nfs/dbraw/zinc/85/60/03/411856003.db2.gz GMOHJMSQFAXTMH-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CCOC(=O)c1cccn2nc(N)nc12 ZINC000575442024 411863294 /nfs/dbraw/zinc/86/32/94/411863294.db2.gz DEAVFBQOUTYRFY-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CN1C[C@@H](CNC(=O)NC2CCC2)CC1=O ZINC000664194350 411885917 /nfs/dbraw/zinc/88/59/17/411885917.db2.gz ZGYOOLVVUCFLAK-MRVPVSSYSA-N 0 0 225.292 0.316 10 0 BCAERN C[C@@H]1CN(C(=O)c2ncccc2N)C[C@@H](C)O1 ZINC000132270583 411890809 /nfs/dbraw/zinc/89/08/09/411890809.db2.gz TVZBCGKIVTZLIT-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN CC1(S(=O)(=O)n2ccnc2N)CC1 ZINC000575567541 411891207 /nfs/dbraw/zinc/89/12/07/411891207.db2.gz YGAFNYYFINZMNH-UHFFFAOYSA-N 0 0 201.251 0.196 10 0 BCAERN CNc1cc(-c2ccc(O)c(OC)c2)nc(N)n1 ZINC000584635793 411899474 /nfs/dbraw/zinc/89/94/74/411899474.db2.gz WPFKDEZCAZMUNZ-UHFFFAOYSA-N 0 0 246.270 0.904 10 0 BCAERN CO[C@H]1C[C@H](N2C(=S)N=NC2N)C1 ZINC000575547128 411899750 /nfs/dbraw/zinc/89/97/50/411899750.db2.gz XQHYMTXBSONHDU-SYDPRGILSA-N 0 0 200.267 0.499 10 0 BCAERN C[C@H](CF)Nc1nc(N)ncc1Br ZINC000575569827 411904506 /nfs/dbraw/zinc/90/45/06/411904506.db2.gz DVPYOLTWHIBACG-SCSAIBSYSA-N 0 0 249.087 1.013 10 0 BCAERN COC(=O)N1CCC[C@H]1c1cc(N)n[nH]1 ZINC000616606891 411908639 /nfs/dbraw/zinc/90/86/39/411908639.db2.gz MCSASKGTTSIMSL-ZETCQYMHSA-N 0 0 210.237 0.895 10 0 BCAERN COC[C@@H](OC)C(=O)N[C@H](C)C(C)C ZINC000665847874 487620909 /nfs/dbraw/zinc/62/09/09/487620909.db2.gz DQQJBDHZRSHBGH-RKDXNWHRSA-N 0 0 203.282 0.809 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccnc(N)c1 ZINC000616635017 411872358 /nfs/dbraw/zinc/87/23/58/411872358.db2.gz ZRAHAEJTQDLJPV-SECBINFHSA-N 0 0 241.316 0.760 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](n2ccc(N)n2)C1 ZINC000616617462 411872379 /nfs/dbraw/zinc/87/23/79/411872379.db2.gz DVGAQYOJQNPCKC-QMMMGPOBSA-N 0 0 244.320 0.062 10 0 BCAERN CC(C)N1CCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616644579 411872816 /nfs/dbraw/zinc/87/28/16/411872816.db2.gz GEMAHVYWLIONCO-SECBINFHSA-N 0 0 210.281 0.774 10 0 BCAERN NC(=O)N1CCC(c2cc(N)n[nH]2)CC1 ZINC000616619662 411974376 /nfs/dbraw/zinc/97/43/76/411974376.db2.gz ITKNVSZBYCNKFY-UHFFFAOYSA-N 0 0 209.253 0.250 10 0 BCAERN CC[C@@H](NC(=O)C1=NNC(=O)CC1)C(C)C ZINC000042595937 170874752 /nfs/dbraw/zinc/87/47/52/170874752.db2.gz OWXBPZRGAZVBFC-MRVPVSSYSA-N 0 0 225.292 0.803 10 0 BCAERN Cc1cc(NC2CC(CO)C2)n2ncnc2n1 ZINC000664646801 412004855 /nfs/dbraw/zinc/00/48/55/412004855.db2.gz WLWDJDOYFIVLKQ-UHFFFAOYSA-N 0 0 233.275 0.616 10 0 BCAERN CN(C)c1nccc(NC2CC(CO)C2)n1 ZINC000664644079 412004977 /nfs/dbraw/zinc/00/49/77/412004977.db2.gz BRHSMSJHCSVTFY-UHFFFAOYSA-N 0 0 222.292 0.725 10 0 BCAERN Cn1cc(Br)c(-c2nnc(N)o2)n1 ZINC000575449534 411948829 /nfs/dbraw/zinc/94/88/29/411948829.db2.gz AHKGOQQQJAKOHL-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000637928540 411954382 /nfs/dbraw/zinc/95/43/82/411954382.db2.gz QZLULRJXCCVFAW-ZJUUUORDSA-N 0 0 235.287 0.697 10 0 BCAERN Cn1nc(N)cc1CC(=O)NCC(F)(F)F ZINC000584619266 411955603 /nfs/dbraw/zinc/95/56/03/411955603.db2.gz IMKIPFSUSJAVQR-UHFFFAOYSA-N 0 0 236.197 0.223 10 0 BCAERN Nc1nnc(S[C@@H]2CC[C@H]2O)s1 ZINC000575462503 411957779 /nfs/dbraw/zinc/95/77/79/411957779.db2.gz BMSNZKNFCGWLNH-QWWZWVQMSA-N 0 0 203.292 0.736 10 0 BCAERN CC[C@@H]1CCN1S(=O)(=O)[C@@H]1CCCOC1 ZINC000336579704 171027325 /nfs/dbraw/zinc/02/73/25/171027325.db2.gz GXKKKQPHFDAOHL-NXEZZACHSA-N 0 0 233.333 0.980 10 0 BCAERN CC[C@@H]1CN(C(=O)Cn2cc(N)cn2)CCO1 ZINC000036768842 171065624 /nfs/dbraw/zinc/06/56/24/171065624.db2.gz AXLOXFHOVMKMDI-SNVBAGLBSA-N 0 0 238.291 0.103 10 0 BCAERN CC[C@@H]1C[N@H+](C[C@@H](C)C(=O)[O-])CCO1 ZINC000036770245 171082783 /nfs/dbraw/zinc/08/27/83/171082783.db2.gz MHVRJMYYMFHWBJ-RKDXNWHRSA-N 0 0 201.266 0.818 10 0 BCAERN Nc1cccnc1C(=O)NCC[C@@H]1CCCO1 ZINC000132553469 412064101 /nfs/dbraw/zinc/06/41/01/412064101.db2.gz XMOGJSSNTXYCBC-VIFPVBQESA-N 0 0 235.287 0.963 10 0 BCAERN CC[C@@H]1CSC(N[C@H]2CCS(=O)(=O)C2)=[NH+]1 ZINC000035294832 171114825 /nfs/dbraw/zinc/11/48/25/171114825.db2.gz MHSLZWWBXRMRCQ-SFYZADRCSA-N 0 0 248.373 0.645 10 0 BCAERN CC[C@H](C(N)=O)N(C)c1ccccc1N ZINC000061677787 171243439 /nfs/dbraw/zinc/24/34/39/171243439.db2.gz KEQTZADOILOKPM-SECBINFHSA-N 0 0 207.277 0.969 10 0 BCAERN CC[C@H](C(N)=O)[NH+]1CCC(CC)(C(=O)[O-])CC1 ZINC000062846265 171243781 /nfs/dbraw/zinc/24/37/81/171243781.db2.gz KQHWYXMTKNDQIB-SECBINFHSA-N 0 0 242.319 0.827 10 0 BCAERN CC[C@H](C(N)=O)N1Cc2ccccc2C1=O ZINC000003626040 171245087 /nfs/dbraw/zinc/24/50/87/171245087.db2.gz NADNLPGWTSAQJI-SNVBAGLBSA-N 0 0 218.256 0.906 10 0 BCAERN CC[C@H](C(N)=O)S(=O)(=O)c1ccccc1N ZINC000061678666 171245381 /nfs/dbraw/zinc/24/53/81/171245381.db2.gz GXCPYMNEANLGTC-MRVPVSSYSA-N 0 0 242.300 0.306 10 0 BCAERN CC[C@H](C)CNc1cncc2nnnn21 ZINC000054474071 171289033 /nfs/dbraw/zinc/28/90/33/171289033.db2.gz OJDGFVYWFKEUSD-ZETCQYMHSA-N 0 0 206.253 0.977 10 0 BCAERN CC[C@H](C)N(C)c1ncc(N)cc1C(N)=O ZINC000042138938 171309187 /nfs/dbraw/zinc/30/91/87/171309187.db2.gz WZRDOFNCIVEBEE-ZETCQYMHSA-N 0 0 222.292 0.997 10 0 BCAERN CC[C@H](C)N(CCOC)C(=O)c1nc(N)n[nH]1 ZINC000055169496 171315845 /nfs/dbraw/zinc/31/58/45/171315845.db2.gz NDLJWTMDWAGVFV-ZETCQYMHSA-N 0 0 241.295 0.274 10 0 BCAERN CC[C@H](C)NC(=O)CSC[C@@H]([NH3+])C(=O)[O-] ZINC000019437472 171327695 /nfs/dbraw/zinc/32/76/95/171327695.db2.gz OQPIEKJGLDNLDN-NKWVEPMBSA-N 0 0 234.321 0.046 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730156 171332661 /nfs/dbraw/zinc/33/26/61/171332661.db2.gz UOYBBRHMGJCKFN-NKWVEPMBSA-N 0 0 211.269 0.336 10 0 BCAERN CC[C@H](C)[NH2+]C1(C(=O)[O-])CCN(C)CC1 ZINC000038066317 171339664 /nfs/dbraw/zinc/33/96/64/171339664.db2.gz HZVDHIBRXQPLKF-VIFPVBQESA-N 0 0 214.309 0.924 10 0 BCAERN CC[C@H](C)Nc1ccc2n[nH]c(=O)n2n1 ZINC000085419155 171350046 /nfs/dbraw/zinc/35/00/46/171350046.db2.gz NLRZNCGJHHSLCK-LURJTMIESA-N 0 0 207.237 0.628 10 0 BCAERN CC[C@H](C)[C@@H](CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000362974761 171368736 /nfs/dbraw/zinc/36/87/36/171368736.db2.gz BRMLWHCVZUZJQH-IVZWLZJFSA-N 0 0 242.319 0.300 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC)CCC(=O)OC ZINC000237038896 171369343 /nfs/dbraw/zinc/36/93/43/171369343.db2.gz CRFVGHSSDNACAY-GXSJLCMTSA-N 0 0 244.335 0.771 10 0 BCAERN CC[C@H](C)[C@@H](N)C(=O)/N=c1/sccn1C ZINC000236925453 171369790 /nfs/dbraw/zinc/36/97/90/171369790.db2.gz KXTBNAMNYHSFFC-YEYJRPIDSA-N 0 0 227.333 0.887 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NC1CC1 ZINC000048089488 171373862 /nfs/dbraw/zinc/37/38/62/171373862.db2.gz ZMAVQZCMBNRZPM-POYBYMJQSA-N 0 0 213.281 0.348 10 0 BCAERN CC[C@H](C)[C@@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000301825912 171374181 /nfs/dbraw/zinc/37/41/81/171374181.db2.gz IZTPOLNNTFBQTA-POYBYMJQSA-N 0 0 248.290 0.665 10 0 BCAERN CC[C@H](C)[C@@H](Nc1nccc(OC)n1)C(N)=O ZINC000301857838 171374616 /nfs/dbraw/zinc/37/46/16/171374616.db2.gz RYWTYYGRELVCHO-IONNQARKSA-N 0 0 238.291 0.797 10 0 BCAERN CC[C@H](CO)Nc1cc2c(cc1N)CC(=O)N2 ZINC000035599878 171453596 /nfs/dbraw/zinc/45/35/96/171453596.db2.gz ZRFZWDXPMJZQRA-MRVPVSSYSA-N 0 0 235.287 0.946 10 0 BCAERN CC[C@H](COC)NC(=O)[C@@]1(OC)CCOC1 ZINC000352979939 171457477 /nfs/dbraw/zinc/45/74/77/171457477.db2.gz BPRUEPUNZLHAKF-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN Nc1cccnc1C(=O)N1CCn2ccnc2C1 ZINC000132681003 412192506 /nfs/dbraw/zinc/19/25/06/412192506.db2.gz OAYRXJYOBLJVIZ-UHFFFAOYSA-N 0 0 243.270 0.516 10 0 BCAERN CN(C)c1nccc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624681045 412201225 /nfs/dbraw/zinc/20/12/25/412201225.db2.gz FFWFLZYATGEPJJ-IUCAKERBSA-N 0 0 238.291 0.104 10 0 BCAERN CC(=O)N1CCC(Nc2cc[nH]n2)CC1 ZINC000616621147 412153187 /nfs/dbraw/zinc/15/31/87/412153187.db2.gz YONKLOLQXKNRAC-UHFFFAOYSA-N 0 0 208.265 0.833 10 0 BCAERN Fc1cc(NC2CSC2)nc(F)n1 ZINC000575561642 412214332 /nfs/dbraw/zinc/21/43/32/412214332.db2.gz RGEKIVZZJHTIBI-UHFFFAOYSA-N 0 0 203.217 1.282 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] ZINC000218927434 412260308 /nfs/dbraw/zinc/26/03/08/412260308.db2.gz ZMQMXSUZAMGDJU-BBBLOLIVSA-N 0 0 242.319 0.873 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2CNC(=O)[C@@]2(F)C1 ZINC000238182802 322930067 /nfs/dbraw/zinc/93/00/67/322930067.db2.gz ITPTUBIOUNSSBN-WRWORJQWSA-N 0 0 244.266 0.691 10 0 BCAERN CC(C)Oc1nccnc1N[C@@H]1C[C@H]1CO ZINC000381315745 412308080 /nfs/dbraw/zinc/30/80/80/412308080.db2.gz MZGNTOAKEHCADU-DTWKUNHWSA-N 0 0 223.276 1.057 10 0 BCAERN CNc1nc(C)cc(C(=O)N2C[C@H]3CCC[C@@H]32)n1 ZINC000554514724 412315397 /nfs/dbraw/zinc/31/53/97/412315397.db2.gz OZUYKVVOBBCKBD-KOLCDFICSA-N 0 0 246.314 1.451 10 0 BCAERN CNc1nc(C)cc(C(=O)N2C[C@H]3CCC[C@H]32)n1 ZINC000554514725 412316043 /nfs/dbraw/zinc/31/60/43/412316043.db2.gz OZUYKVVOBBCKBD-MWLCHTKSSA-N 0 0 246.314 1.451 10 0 BCAERN CC(C)c1nccnc1NCC(=O)NCC1CC1 ZINC000425252340 412323995 /nfs/dbraw/zinc/32/39/95/412323995.db2.gz ZDJVOLUJMVBFJU-UHFFFAOYSA-N 0 0 248.330 1.538 10 0 BCAERN O=C([C@H]1COCCN1)N1CCC[C@H](CCF)C1 ZINC000662879634 412333082 /nfs/dbraw/zinc/33/30/82/412333082.db2.gz CNFVLKNUVKKFIN-GHMZBOCLSA-N 0 0 244.310 0.573 10 0 BCAERN COC(=O)N1CCO[C@@H](Nc2cc[nH]n2)C1 ZINC000616678328 412333158 /nfs/dbraw/zinc/33/31/58/412333158.db2.gz YDBBXOVMUIEXAR-MRVPVSSYSA-N 0 0 226.236 0.246 10 0 BCAERN CC[C@H]1[C@H](CO)CCN1C(=O)N1CCOCC1 ZINC000335899363 171688902 /nfs/dbraw/zinc/68/89/02/171688902.db2.gz IKLKYZZRMIWPLT-QWRGUYRKSA-N 0 0 242.319 0.531 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337730320 171707980 /nfs/dbraw/zinc/70/79/80/171707980.db2.gz DBAABFCITIGXHM-AUTRQRHGSA-N 0 0 242.319 0.585 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)nn1 ZINC000645382005 412294328 /nfs/dbraw/zinc/29/43/28/412294328.db2.gz MZSDTCUTNZVHIK-DJLDLDEBSA-N 0 0 232.287 1.176 10 0 BCAERN CNc1[nH+]ccc2[n-]nc(C(=O)OC)c21 ZINC000584620021 412303170 /nfs/dbraw/zinc/30/31/70/412303170.db2.gz ZCIIBRRGXGUGIR-UHFFFAOYSA-N 0 0 206.205 0.786 10 0 BCAERN C[NH2+][C@@H](C)C(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000663281229 412409499 /nfs/dbraw/zinc/40/94/99/412409499.db2.gz FNDMEBUNOCFDOG-QMMMGPOBSA-N 0 0 230.308 0.554 10 0 BCAERN CCc1ccc(S(=O)(=O)NCC(N)=O)s1 ZINC000041300677 171828292 /nfs/dbraw/zinc/82/82/92/171828292.db2.gz XDVLZJLRADKSDR-UHFFFAOYSA-N 0 0 248.329 0.074 10 0 BCAERN CCc1nc2n(n1)CCC[C@H]2NC(=O)N(C)C ZINC000124146836 172014047 /nfs/dbraw/zinc/01/40/47/172014047.db2.gz KKVUNYKGGBANHE-MRVPVSSYSA-N 0 0 237.307 0.947 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)C1CC1)CC2 ZINC000114863580 172014917 /nfs/dbraw/zinc/01/49/17/172014917.db2.gz JKKKPVHPNJEYCT-SECBINFHSA-N 0 0 234.303 0.682 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)N(C)C)CC2 ZINC000114871628 172015012 /nfs/dbraw/zinc/01/50/12/172015012.db2.gz GGSWEWXTPNVXOW-MRVPVSSYSA-N 0 0 237.307 0.427 10 0 BCAERN CCc1nnc(CN2CCO[C@H](C)C2)n1C ZINC000195046148 172049792 /nfs/dbraw/zinc/04/97/92/172049792.db2.gz WPUTVQQZWZBCJS-SECBINFHSA-N 0 0 224.308 0.598 10 0 BCAERN CCc1nnc(CSc2nc(N)n[nH]2)n1C ZINC000309270880 172055721 /nfs/dbraw/zinc/05/57/21/172055721.db2.gz KZRCRSJMMQUEBH-UHFFFAOYSA-N 0 0 239.308 0.370 10 0 BCAERN CCc1nnc(NC(=O)CC(N)=S)s1 ZINC000057903093 172057788 /nfs/dbraw/zinc/05/77/88/172057788.db2.gz UHZMRCQGYRUELJ-UHFFFAOYSA-N 0 0 230.318 0.715 10 0 BCAERN CCc1nnsc1C(=O)N1CCOC[C@@H]1C ZINC000298342200 172069441 /nfs/dbraw/zinc/06/94/41/172069441.db2.gz IYYMXWQOYRPQGC-ZETCQYMHSA-N 0 0 241.316 0.961 10 0 BCAERN CCc1noc([C@H](N)Cc2c[nH]cn2)n1 ZINC000020564698 172091928 /nfs/dbraw/zinc/09/19/28/172091928.db2.gz RWTMOAKXDXIIRH-SSDOTTSWSA-N 0 0 207.237 0.598 10 0 BCAERN CCc1nsc(N[C@@H](CC)C(N)=O)n1 ZINC000292467951 172106615 /nfs/dbraw/zinc/10/66/15/172106615.db2.gz YLXLLMHQMWZZJM-YFKPBYRVSA-N 0 0 214.294 0.776 10 0 BCAERN CCc1ocnc1C(=O)N1CC(O)(C2CC2)C1 ZINC000330042347 172119202 /nfs/dbraw/zinc/11/92/02/172119202.db2.gz DQBKTDPPMZKRIR-UHFFFAOYSA-N 0 0 236.271 0.834 10 0 BCAERN CCn1c(=O)[nH]c2[nH]c(Cl)nc2c1=O ZINC000100557511 172131932 /nfs/dbraw/zinc/13/19/32/172131932.db2.gz XHPIHUDLRNABQF-UHFFFAOYSA-N 0 0 214.612 0.086 10 0 BCAERN CCn1c(C)nnc1CN(C)CCOCCO ZINC000336716786 172139492 /nfs/dbraw/zinc/13/94/92/172139492.db2.gz UHUYCIBAOGRUPZ-UHFFFAOYSA-N 0 0 242.323 0.047 10 0 BCAERN CCn1cc(N)cc1C(=O)NC[C@@H](C)O ZINC000036863047 172177678 /nfs/dbraw/zinc/17/76/78/172177678.db2.gz QFBYELGXGIKKNI-SSDOTTSWSA-N 0 0 211.265 0.201 10 0 BCAERN CCn1cc(N)c(C(=O)Nc2cnn(C)c2C)n1 ZINC000002537376 172178194 /nfs/dbraw/zinc/17/81/94/172178194.db2.gz VLFKATJIACEXAV-UHFFFAOYSA-N 0 0 248.290 0.779 10 0 BCAERN CCn1cc(N)cc1C(=O)N1CC[C@@H](O)C1 ZINC000061707197 172178924 /nfs/dbraw/zinc/17/89/24/172178924.db2.gz MKZPWLZRHVYFDO-SECBINFHSA-N 0 0 223.276 0.297 10 0 BCAERN CCn1cc(NC(=O)c2ccc(NC)nn2)cn1 ZINC000050753329 172183473 /nfs/dbraw/zinc/18/34/73/172183473.db2.gz FODFBAZIJHYPCT-UHFFFAOYSA-N 0 0 246.274 0.987 10 0 BCAERN CCn1cc([C@@H]2CN(CCO)CCO2)cn1 ZINC000190781954 172195835 /nfs/dbraw/zinc/19/58/35/172195835.db2.gz UEPKRXACCKVDAT-NSHDSACASA-N 0 0 225.292 0.269 10 0 BCAERN CCn1ccc(=O)n(CC(F)(F)F)c1=O ZINC000070163624 172200254 /nfs/dbraw/zinc/20/02/54/172200254.db2.gz UCCJLKWJGBGKRV-UHFFFAOYSA-N 0 0 222.166 0.592 10 0 BCAERN CCn1ccnc1CSc1nnc(N)n1C ZINC000054743651 172226097 /nfs/dbraw/zinc/22/60/97/172226097.db2.gz FETVZZKVBINAGR-UHFFFAOYSA-N 0 0 238.320 0.906 10 0 BCAERN CCn1ccnc1[C@@H](C)S(=O)(=O)N(C)C ZINC000095091262 172229422 /nfs/dbraw/zinc/22/94/22/172229422.db2.gz SSXLOQMOBHOARA-MRVPVSSYSA-N 0 0 231.321 0.855 10 0 BCAERN CCn1ccnc1[C@H](C)S(=O)(=O)N(C)C ZINC000095091263 172229973 /nfs/dbraw/zinc/22/99/73/172229973.db2.gz SSXLOQMOBHOARA-QMMMGPOBSA-N 0 0 231.321 0.855 10 0 BCAERN CCn1nccc1CN(C)C(=O)c1cnccn1 ZINC000028219255 172264957 /nfs/dbraw/zinc/26/49/57/172264957.db2.gz GKGRAPRTIBRPPZ-UHFFFAOYSA-N 0 0 245.286 0.965 10 0 BCAERN CN(C(=O)C1CC[NH2+]CC1)C(C)(C)C(=O)[O-] ZINC000061150784 172299876 /nfs/dbraw/zinc/29/98/76/172299876.db2.gz MVXUMQMLXIOJIP-UHFFFAOYSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C(=O)CC(C)(C)C1CC1)c1nnnn1C ZINC000333833483 172300846 /nfs/dbraw/zinc/30/08/46/172300846.db2.gz LRSSGRAHTOTDQD-UHFFFAOYSA-N 0 0 237.307 0.999 10 0 BCAERN CN(C(=O)c1nonc1N)c1ccccc1 ZINC000021455833 172348852 /nfs/dbraw/zinc/34/88/52/172348852.db2.gz URZMMLIMRKQQPD-UHFFFAOYSA-N 0 0 218.216 0.928 10 0 BCAERN CN(C)/C(=C\[N+](=O)[O-])NC[C@H]1CCOC1 ZINC000098083794 172349456 /nfs/dbraw/zinc/34/94/56/172349456.db2.gz ABKFZBFPGVYBRV-WSQKDGNHSA-N 0 0 215.253 0.250 10 0 BCAERN CN(C)C(=O)CC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070557495 172360249 /nfs/dbraw/zinc/36/02/49/172360249.db2.gz FECFYEGIGAJZHA-NXEZZACHSA-N 0 0 242.319 0.698 10 0 BCAERN CN(C)C(=O)CCNC(=O)c1sccc1N ZINC000040306083 172360292 /nfs/dbraw/zinc/36/02/92/172360292.db2.gz SRHRSFALRDUYEP-UHFFFAOYSA-N 0 0 241.316 0.538 10 0 BCAERN CN(C)C(=O)CCNc1ncnc(N)c1Cl ZINC000234242993 172361628 /nfs/dbraw/zinc/36/16/28/172361628.db2.gz UTFRZELFRIBDKW-UHFFFAOYSA-N 0 0 243.698 0.602 10 0 BCAERN CN(C)C(=O)COC(=O)c1sccc1N ZINC000041048165 172372801 /nfs/dbraw/zinc/37/28/01/172372801.db2.gz FEQWLBPJTDNCQB-UHFFFAOYSA-N 0 0 228.273 0.575 10 0 BCAERN CN(C)C(=O)CNc1nsnc1Cl ZINC000037372347 172373159 /nfs/dbraw/zinc/37/31/59/172373159.db2.gz BWJJPMFFPJLQKZ-UHFFFAOYSA-N 0 0 220.685 0.692 10 0 BCAERN CN(C)C(=O)Cn1c2cc(N)ccc2oc1=O ZINC000035329074 172375048 /nfs/dbraw/zinc/37/50/48/172375048.db2.gz NTQCJXJMXAKLPC-UHFFFAOYSA-N 0 0 235.243 0.265 10 0 BCAERN CN(C)C(=O)c1cc(OC2CC2)cnc1N ZINC000095720116 172389019 /nfs/dbraw/zinc/38/90/19/172389019.db2.gz BUFKDLXBOQLQFL-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN C[NH+](C)C1CCN(C(=O)CC(=O)[O-])CC1 ZINC000050913890 172405305 /nfs/dbraw/zinc/40/53/05/172405305.db2.gz JWFWWVKJRWGKFB-UHFFFAOYSA-N 0 0 214.265 0.014 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cncnc1 ZINC000680634433 487624955 /nfs/dbraw/zinc/62/49/55/487624955.db2.gz QWRJKCFPERTAJI-VHSXEESVSA-N 0 0 221.260 0.510 10 0 BCAERN C[NH+](C)CCN1C[C@@H](CCC(=O)[O-])CC1=O ZINC000077342345 172457370 /nfs/dbraw/zinc/45/73/70/172457370.db2.gz NCJRPOGNCPWZAL-VIFPVBQESA-N 0 0 228.292 0.261 10 0 BCAERN CN(C)S(=O)(=O)N(C)c1cccc(N)c1 ZINC000041022508 172512902 /nfs/dbraw/zinc/51/29/02/172512902.db2.gz SGHVIANLXBCTLC-UHFFFAOYSA-N 0 0 229.305 0.511 10 0 BCAERN CN(C)[C@H]1C([N+](=O)[O-])=NC=C[C@H]1OC1CC1 ZINC000095725001 172535966 /nfs/dbraw/zinc/53/59/66/172535966.db2.gz JCIGPFYSJUCHGM-RKDXNWHRSA-N 0 0 225.248 0.667 10 0 BCAERN CN(C)c1nc(F)c(N(C)C)nc1F ZINC000098177596 172576341 /nfs/dbraw/zinc/57/63/41/172576341.db2.gz QMSVVNAXZGUYLN-UHFFFAOYSA-N 0 0 202.208 0.887 10 0 BCAERN CN(C)c1ncc(C(N)=O)cc1OC1CC1 ZINC000095724200 172579065 /nfs/dbraw/zinc/57/90/65/172579065.db2.gz VPCMTGAHAGJLKB-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CN(C)c1nccnc1NCCC[S@@](C)=O ZINC000302190795 172584823 /nfs/dbraw/zinc/58/48/23/172584823.db2.gz LDEQDWPWHGWSDB-MRXNPFEDSA-N 0 0 242.348 0.723 10 0 BCAERN CN(c1cc(N)ccc1F)S(C)(=O)=O ZINC000077325896 172945614 /nfs/dbraw/zinc/94/56/14/172945614.db2.gz YLIQQGMNGAAPKV-UHFFFAOYSA-N 0 0 218.253 0.804 10 0 BCAERN CN1C(=O)C[C@H](Nc2cccc(F)c2)C1=O ZINC000035180777 172967339 /nfs/dbraw/zinc/96/73/39/172967339.db2.gz LNPVWXAXRRRILC-VIFPVBQESA-N 0 0 222.219 0.995 10 0 BCAERN CN1CCC[N@@H+]([C@@H]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000062756515 173016549 /nfs/dbraw/zinc/01/65/49/173016549.db2.gz KKYBUXQJXNZACE-WDEREUQCSA-N 0 0 226.320 0.877 10 0 BCAERN C[N@@H+]1CCC[C@@H](NC(=O)c2cc(N)c[nH]2)C1 ZINC000040671569 173021147 /nfs/dbraw/zinc/02/11/47/173021147.db2.gz ACUIPWVLHVPCMY-SECBINFHSA-N 0 0 222.292 0.421 10 0 BCAERN CN1CCC[C@H]([N@H+](C)C/C=C/C(=O)[O-])C1 ZINC000053245909 173044356 /nfs/dbraw/zinc/04/43/56/173044356.db2.gz YGZVVFBEFCQZLA-RWCYGVJQSA-N 0 0 212.293 0.653 10 0 BCAERN CN1CC[NH+](C2(C(=O)[O-])CCSCC2)CC1 ZINC000041841885 173075368 /nfs/dbraw/zinc/07/53/68/173075368.db2.gz DNGYWFNOHUTBAT-UHFFFAOYSA-N 0 0 244.360 0.584 10 0 BCAERN C[NH+]1CCN(Cc2ccoc2C(=O)[O-])CC1 ZINC000036926556 173089760 /nfs/dbraw/zinc/08/97/60/173089760.db2.gz SYOAXOPTZKYWLM-UHFFFAOYSA-N 0 0 224.260 0.725 10 0 BCAERN CN1CCN(NC[C@@H](O)c2ccccc2)CC1 ZINC000071686654 173092341 /nfs/dbraw/zinc/09/23/41/173092341.db2.gz HHIYGMCCODCPQN-CYBMUJFWSA-N 0 0 235.331 0.472 10 0 BCAERN CN1CCN(NCC[C@@H](O)c2ccccc2)CC1 ZINC000076729363 173092563 /nfs/dbraw/zinc/09/25/63/173092563.db2.gz NPHKSSJHRHUERC-CQSZACIVSA-N 0 0 249.358 0.862 10 0 BCAERN CN1CC[NH2+][C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000076187743 173097147 /nfs/dbraw/zinc/09/71/47/173097147.db2.gz WXXOAFZSUGFTLI-LLVKDONJSA-N 0 0 220.272 0.961 10 0 BCAERN CN1CCO[C@@H](CNC(=O)N2CCCC2)C1 ZINC000104766159 173102771 /nfs/dbraw/zinc/10/27/71/173102771.db2.gz GNIYQOKYZXSLIZ-JTQLQIEISA-N 0 0 227.308 0.122 10 0 BCAERN CN(C[C@H]1CC[N@H+](C)C1)C(=O)NCCC(=O)[O-] ZINC000071192208 173143029 /nfs/dbraw/zinc/14/30/29/173143029.db2.gz ATOXZJSZSGDPFJ-VIFPVBQESA-N 0 0 243.307 0.054 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2cc(C(=O)[O-])ccn2)C1 ZINC000042549465 173154595 /nfs/dbraw/zinc/15/45/95/173154595.db2.gz HIVQNEBTHHNMOD-VIFPVBQESA-N 0 0 221.260 0.896 10 0 BCAERN CN1CCc2ncnc(NCCF)c2C1 ZINC000280486436 173173166 /nfs/dbraw/zinc/17/31/66/173173166.db2.gz AREWBCATDZKYTK-UHFFFAOYSA-N 0 0 210.256 0.846 10 0 BCAERN CNC(=O)C1CC[NH+]([C@@H](C)CCC(=O)[O-])CC1 ZINC000050956957 173224577 /nfs/dbraw/zinc/22/45/77/173224577.db2.gz GSOMJMOISSWVTQ-VIFPVBQESA-N 0 0 242.319 0.698 10 0 BCAERN CNC(=O)CCOC(=O)c1cccc(C)c1N ZINC000051762358 173261762 /nfs/dbraw/zinc/26/17/62/173261762.db2.gz RSLUBWWWERBRNG-UHFFFAOYSA-N 0 0 236.271 0.870 10 0 BCAERN CNC(=O)CCOC(=O)c1ccc(F)c(N)c1 ZINC000051762323 173261855 /nfs/dbraw/zinc/26/18/55/173261855.db2.gz ZVIBYBGSIDQUMN-UHFFFAOYSA-N 0 0 240.234 0.701 10 0 BCAERN CNC(=O)CCn1cc(Br)c(N)n1 ZINC000051759443 173264660 /nfs/dbraw/zinc/26/46/60/173264660.db2.gz RDWHSMANKLAXLF-UHFFFAOYSA-N 0 0 247.096 0.364 10 0 BCAERN CNC(=O)CN(C)CCOc1cccc(N)c1 ZINC000037269568 173266851 /nfs/dbraw/zinc/26/68/51/173266851.db2.gz WJMWLLJHRXGBPN-UHFFFAOYSA-N 0 0 237.303 0.325 10 0 BCAERN CNC(=O)CN(C)[C@H]1CNc2ccccc2C1 ZINC000037761122 173271251 /nfs/dbraw/zinc/27/12/51/173271251.db2.gz YZJNUYOWRDYYGA-LLVKDONJSA-N 0 0 233.315 0.701 10 0 BCAERN CNC(=O)CN(C)c1cc(F)ccc1N ZINC000052120166 173272691 /nfs/dbraw/zinc/27/26/91/173272691.db2.gz ICNYEKNSJCZFHW-UHFFFAOYSA-N 0 0 211.240 0.590 10 0 BCAERN CNC(=O)CN1c2ccc(C)cc2C(=O)C1=O ZINC000019966943 173273030 /nfs/dbraw/zinc/27/30/30/173273030.db2.gz LOERCFYGWDWGLU-UHFFFAOYSA-N 0 0 232.239 0.270 10 0 BCAERN CNC(=O)CN1CCC[C@H](n2cc(C)cn2)C1 ZINC000105923668 173273795 /nfs/dbraw/zinc/27/37/95/173273795.db2.gz PXQUDUNILRCBLH-NSHDSACASA-N 0 0 236.319 0.574 10 0 BCAERN CNC(=O)CNC(=O)c1c(C)cccc1N ZINC000037224562 173276584 /nfs/dbraw/zinc/27/65/84/173276584.db2.gz WWFYYFQBHIVLFT-UHFFFAOYSA-N 0 0 221.260 0.053 10 0 BCAERN CNC(=O)CN[C@@H](C)C(=O)Nc1ccccc1 ZINC000037207068 173277430 /nfs/dbraw/zinc/27/74/30/173277430.db2.gz QCSQOLOLQVNHIE-VIFPVBQESA-N 0 0 235.287 0.349 10 0 BCAERN CNC(=O)CN[C@@H](C)c1nc2ccccc2n1C ZINC000037224765 173278319 /nfs/dbraw/zinc/27/83/19/173278319.db2.gz MFZJGUNMJONSEJ-VIFPVBQESA-N 0 0 246.314 0.970 10 0 BCAERN CNC(=O)CNc1cc(C)nc(Cl)n1 ZINC000052814327 173278804 /nfs/dbraw/zinc/27/88/04/173278804.db2.gz RNRISKGDVKMXIH-UHFFFAOYSA-N 0 0 214.656 0.596 10 0 BCAERN CNC(=O)CNc1nccn(C(C)(C)C)c1=O ZINC000061762669 173279071 /nfs/dbraw/zinc/27/90/71/173279071.db2.gz NFOCMHYHIXTDRT-UHFFFAOYSA-N 0 0 238.291 0.156 10 0 BCAERN CNC(=O)COc1ccc(OC)cc1N ZINC000019279619 173279202 /nfs/dbraw/zinc/27/92/02/173279202.db2.gz ZHBXTDLGHVSECZ-UHFFFAOYSA-N 0 0 210.233 0.402 10 0 BCAERN CNC(=O)COc1ccc([C@H](C)O)cc1OC ZINC000035188900 173279258 /nfs/dbraw/zinc/27/92/58/173279258.db2.gz RMOPDVKIIPVNAP-QMMMGPOBSA-N 0 0 239.271 0.873 10 0 BCAERN CNC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000171531106 173285204 /nfs/dbraw/zinc/28/52/04/173285204.db2.gz XYMBOHGEXCPPSX-VIFPVBQESA-N 0 0 208.265 0.896 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1cc(N)c(C)s1 ZINC000042560023 173294840 /nfs/dbraw/zinc/29/48/40/173294840.db2.gz MLHDUOOJDTUJJR-RXMQYKEDSA-N 0 0 241.316 0.503 10 0 BCAERN CNC(=O)[C@@H](C)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000037472048 173295265 /nfs/dbraw/zinc/29/52/65/173295265.db2.gz RHJBWTIETKOXTF-AFPNSQJFSA-N 0 0 228.292 0.354 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(OC)nc1 ZINC000020420094 173295495 /nfs/dbraw/zinc/29/54/95/173295495.db2.gz YKTMCIVOKPWIEN-SSDOTTSWSA-N 0 0 209.249 0.637 10 0 BCAERN CNC(=O)[C@@H](C)S(=O)(=O)c1ccccc1N ZINC000042192195 173296015 /nfs/dbraw/zinc/29/60/15/173296015.db2.gz HVIDZNRZWZXYES-SSDOTTSWSA-N 0 0 242.300 0.177 10 0 BCAERN CNC(=O)[C@@H]1CCCN1Cc1c(C)n[nH]c1C ZINC000271135225 173298619 /nfs/dbraw/zinc/29/86/19/173298619.db2.gz SBMPBWGISXVXAY-NSHDSACASA-N 0 0 236.319 0.737 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(C(N)=S)ccn1 ZINC000042573396 173304143 /nfs/dbraw/zinc/30/41/43/173304143.db2.gz QHLKGIUVCAUFCG-LURJTMIESA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@H](C)Nc1nccn(C2CC2)c1=O ZINC000061764697 173304293 /nfs/dbraw/zinc/30/42/93/173304293.db2.gz PWKWCPPPMACICJ-ZETCQYMHSA-N 0 0 236.275 0.125 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(OC)cc1CO ZINC000037093888 173304317 /nfs/dbraw/zinc/30/43/17/173304317.db2.gz SLEUKHVKPDJFSQ-QMMMGPOBSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@H](Nc1cc(C)ncn1)C(C)C ZINC000301765542 173305405 /nfs/dbraw/zinc/30/54/05/173305405.db2.gz HFRZFANCNDWNDK-SNVBAGLBSA-N 0 0 222.292 0.968 10 0 BCAERN CNC(=O)C1=CNC=C(NC)[C@@H]1OC1CC1 ZINC000095729646 173305731 /nfs/dbraw/zinc/30/57/31/173305731.db2.gz CNYVENKJHZFMKB-WCBMZHEXSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)c1c(O)cccc1C(=O)N(C)C ZINC000095712048 173309238 /nfs/dbraw/zinc/30/92/38/173309238.db2.gz KNZZJWYTSATOKX-UHFFFAOYSA-N 0 0 222.244 0.454 10 0 BCAERN CNC(=O)c1c(OC)cncc1OC1CC1 ZINC000095713764 173309337 /nfs/dbraw/zinc/30/93/37/173309337.db2.gz AHTBDXNANMHTSE-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cc(N)cc(S(C)(=O)=O)c1 ZINC000042805139 173309572 /nfs/dbraw/zinc/30/95/72/173309572.db2.gz NQIGZZFYHJLLKI-UHFFFAOYSA-N 0 0 228.273 0.032 10 0 BCAERN CNC(=O)c1cc(NC)nc(SC)n1 ZINC000001676613 173310053 /nfs/dbraw/zinc/31/00/53/173310053.db2.gz QMSZVZSJWHAJKL-UHFFFAOYSA-N 0 0 212.278 0.600 10 0 BCAERN CNC(=O)c1cc(OC2CC2)c(N)cn1 ZINC000095720540 173310061 /nfs/dbraw/zinc/31/00/61/173310061.db2.gz VIBFJQFAJLKJKX-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1ccc2c(c1)C(=O)C(=O)N2C ZINC000003590611 173311562 /nfs/dbraw/zinc/31/15/62/173311562.db2.gz LQWQFWDSRGNXMV-UHFFFAOYSA-N 0 0 218.212 0.205 10 0 BCAERN CNC(=O)c1cn(-c2ccc(=S)[nH]n2)cn1 ZINC000073667070 173313052 /nfs/dbraw/zinc/31/30/52/173313052.db2.gz BZJNJVSYMUBTSL-UHFFFAOYSA-N 0 0 235.272 0.311 10 0 BCAERN CNC(=O)c1cnc2cccc(C)n2c1=O ZINC000000010762 173313231 /nfs/dbraw/zinc/31/32/31/173313231.db2.gz YORPSDUDGJSDFZ-UHFFFAOYSA-N 0 0 217.228 0.363 10 0 BCAERN CNC(=O)c1ccnc(OC)c1OC1CC1 ZINC000095720920 173313348 /nfs/dbraw/zinc/31/33/48/173313348.db2.gz AFWFMRDFICKRCI-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1nccc(N)c1OC1CC1 ZINC000095724788 173314961 /nfs/dbraw/zinc/31/49/61/173314961.db2.gz GEIGOOBQJNMGDJ-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN C[NH2+]CC(=O)NC1(C(=O)[O-])CCC(C)CC1 ZINC000040481536 173327563 /nfs/dbraw/zinc/32/75/63/173327563.db2.gz SJQRLKSVLICPBR-UHFFFAOYSA-N 0 0 228.292 0.356 10 0 BCAERN C[NH2+]CC(=O)N1CC[C@H](C)[C@@H](n2ccnc2)C1 ZINC000193132598 173327573 /nfs/dbraw/zinc/32/75/73/173327573.db2.gz NNSICPFDNCZHIQ-QWRGUYRKSA-N 0 0 236.319 0.512 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000042431789 173333334 /nfs/dbraw/zinc/33/33/34/173333334.db2.gz LGUAYFVEYARYRI-UHFFFAOYSA-N 0 0 224.216 0.248 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000040469944 173333592 /nfs/dbraw/zinc/33/35/92/173333592.db2.gz BLLWXRIQROFYJR-UHFFFAOYSA-N 0 0 224.216 0.248 10 0 BCAERN C[NH2+]CCNC(=O)c1ccc([O-])c(Cl)c1 ZINC000054244098 173355535 /nfs/dbraw/zinc/35/55/35/173355535.db2.gz IHRVTUOLOTUMBB-UHFFFAOYSA-N 0 0 228.679 0.995 10 0 BCAERN C[NH2+]C[C@@H](O)c1ccc([O-])c2[nH]c(=O)sc21 ZINC000036107923 173366433 /nfs/dbraw/zinc/36/64/33/173366433.db2.gz AWWPNKWNJLNEKN-SSDOTTSWSA-N 0 0 240.284 0.548 10 0 in-vitro BCAERN CNS(=O)(=O)Cc1ccccc1N ZINC000050101897 173403465 /nfs/dbraw/zinc/40/34/65/173403465.db2.gz KLXZAQCWDAHDFI-UHFFFAOYSA-N 0 0 200.263 0.318 10 0 BCAERN C[NH2+][C@@H](Cn1ncc2ccccc21)C(=O)[O-] ZINC000050528070 173426862 /nfs/dbraw/zinc/42/68/62/173426862.db2.gz ZYSJDVSMLATMMI-VIFPVBQESA-N 0 0 219.244 0.709 10 0 BCAERN CNc1cc(S(N)(=O)=O)ccc1C ZINC000062796857 173475016 /nfs/dbraw/zinc/47/50/16/173475016.db2.gz RQWBCQMJYPHIJW-UHFFFAOYSA-N 0 0 200.263 0.684 10 0 BCAERN CNc1cnc(C(N)=O)c(OC2CC2)c1 ZINC000095729730 173483946 /nfs/dbraw/zinc/48/39/46/173483946.db2.gz HWXZNMWJCPBJNK-UHFFFAOYSA-N 0 0 207.233 0.763 10 0 BCAERN CNc1snnc1CN1C(=O)CSC1=O ZINC000050818289 173490612 /nfs/dbraw/zinc/49/06/12/173490612.db2.gz LHXGBXMPIIJFEY-UHFFFAOYSA-N 0 0 244.301 0.775 10 0 BCAERN COC(=O)/C=C(\N)c1ccc(OC)nc1 ZINC000090512964 173495693 /nfs/dbraw/zinc/49/56/93/173495693.db2.gz OZJVWNIDUURZAQ-YVMONPNESA-N 0 0 208.217 0.563 10 0 BCAERN COC(=O)C1(C(=O)N[C@H](C)[C@H]2CCCO2)CC1 ZINC000127775702 173509324 /nfs/dbraw/zinc/50/93/24/173509324.db2.gz BMBAPOHUISZMSM-RKDXNWHRSA-N 0 0 241.287 0.623 10 0 BCAERN COC(=O)C1=NC2=N[C@@H](SC)N(C)C2=C1 ZINC000071791085 173518113 /nfs/dbraw/zinc/51/81/13/173518113.db2.gz HKSHUTGYRUQRRH-SECBINFHSA-N 0 0 225.273 0.488 10 0 BCAERN COC(=O)CNC(=O)c1cccc(F)c1N ZINC000082697478 173602336 /nfs/dbraw/zinc/60/23/36/173602336.db2.gz OSXFYZINMLOTBQ-UHFFFAOYSA-N 0 0 226.207 0.311 10 0 BCAERN COC(=O)C[C@H](NC(=O)CO)c1ccccc1 ZINC000155965149 173636363 /nfs/dbraw/zinc/63/63/63/173636363.db2.gz UQHRSJUNJPZOML-JTQLQIEISA-N 0 0 237.255 0.399 10 0 BCAERN COC(=O)[C@@H](C)n1c(N)nc2cccnc21 ZINC000075947636 173696788 /nfs/dbraw/zinc/69/67/88/173696788.db2.gz QTKZIBXQLYXDHK-ZCFIWIBFSA-N 0 0 220.232 0.748 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N[C@@H]1CCOC1 ZINC000082427094 173698196 /nfs/dbraw/zinc/69/81/96/173698196.db2.gz OHYYLCRVBNVSLN-NXEZZACHSA-N 0 0 215.293 0.953 10 0 BCAERN COC(=O)[C@@H]1NCCc2cc(O)c(OC)cc21 ZINC000029325727 173750752 /nfs/dbraw/zinc/75/07/52/173750752.db2.gz UDTIDFDJMPXOCO-LLVKDONJSA-N 0 0 237.255 0.761 10 0 BCAERN COC(=O)[C@H](C)NC(=O)c1c(C)cccc1N ZINC000049351341 173784188 /nfs/dbraw/zinc/78/41/88/173784188.db2.gz YNUUINYTQYASQY-QMMMGPOBSA-N 0 0 236.271 0.869 10 0 BCAERN COC(=O)[C@H](O)NC(=O)OC(C)(C)C ZINC000038251939 173807910 /nfs/dbraw/zinc/80/79/10/173807910.db2.gz IMINORJNGUDNRH-YFKPBYRVSA-N 0 0 205.210 0.003 10 0 BCAERN COC(=O)c1cc2c(cnn2C(C)=O)cn1 ZINC000089157540 173862950 /nfs/dbraw/zinc/86/29/50/173862950.db2.gz IVNAIAOQQFFAML-UHFFFAOYSA-N 0 0 219.200 0.878 10 0 BCAERN COC(=O)c1cc2cccnc2nc1N ZINC000075603056 173864519 /nfs/dbraw/zinc/86/45/19/173864519.db2.gz VGKYKEBDDQIDCI-UHFFFAOYSA-N 0 0 203.201 0.999 10 0 BCAERN COC(=O)c1ccc(N[C@H]2CCO[C@@H]2C)nn1 ZINC000134267582 173885931 /nfs/dbraw/zinc/88/59/31/173885931.db2.gz PZZWJABBJARTBF-SFYZADRCSA-N 0 0 237.259 0.853 10 0 BCAERN COC(=O)c1ccc2oc(=O)c(=O)oc2c1 ZINC000091252170 173891440 /nfs/dbraw/zinc/89/14/40/173891440.db2.gz PJSAXGJJJABBLS-UHFFFAOYSA-N 0 0 222.152 0.533 10 0 BCAERN COC(=O)c1cccc(NCC(N)=O)c1 ZINC000040174285 173896292 /nfs/dbraw/zinc/89/62/92/173896292.db2.gz VFAQAOFHUWPRMW-UHFFFAOYSA-N 0 0 208.217 0.370 10 0 BCAERN COC(CNC(=O)c1c(C)nn(C)c1C)OC ZINC000061940385 173961320 /nfs/dbraw/zinc/96/13/20/173961320.db2.gz PCKRESULVLPGIH-UHFFFAOYSA-N 0 0 241.291 0.386 10 0 BCAERN COC1CC[NH+]([C@H](C)CC(=O)[O-])CC1 ZINC000035752669 174030293 /nfs/dbraw/zinc/03/02/93/174030293.db2.gz OIVNMWFVHUHDMU-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN COC1CN(CCNC(=O)OC(C)(C)C)C1 ZINC000238856557 174035215 /nfs/dbraw/zinc/03/52/15/174035215.db2.gz WFXQANREHVHIRU-UHFFFAOYSA-N 0 0 230.308 0.842 10 0 BCAERN COCC(=O)Nc1cc2c(cc1F)CC(=O)N2 ZINC000039124237 174058004 /nfs/dbraw/zinc/05/80/04/174058004.db2.gz QXQSKXFNCMHHIJ-UHFFFAOYSA-N 0 0 238.218 0.905 10 0 BCAERN COCC(=O)Nc1ccc(C(N)=S)cc1 ZINC000019504570 174058419 /nfs/dbraw/zinc/05/84/19/174058419.db2.gz JHEUFBLLIOEAHS-UHFFFAOYSA-N 0 0 224.285 0.906 10 0 BCAERN COCCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000112281969 174123998 /nfs/dbraw/zinc/12/39/98/174123998.db2.gz PLDZLNFIXCPXAD-VIFPVBQESA-N 0 0 229.276 0.577 10 0 BCAERN COCCC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000117296690 174125388 /nfs/dbraw/zinc/12/53/88/174125388.db2.gz GTCVHSCBIRJWGV-LLVKDONJSA-N 0 0 244.335 0.202 10 0 BCAERN COCCCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345507465 174164255 /nfs/dbraw/zinc/16/42/55/174164255.db2.gz NBXHAJVSEDQSHL-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN COCCCN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000352445677 174212977 /nfs/dbraw/zinc/21/29/77/174212977.db2.gz QULUXPKGKYAODN-LLVKDONJSA-N 0 0 231.292 0.287 10 0 BCAERN COCCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000121883551 174244565 /nfs/dbraw/zinc/24/45/65/174244565.db2.gz VNAQKHBWELELCL-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN COCCCn1nnnc1-c1ccc(N)cc1 ZINC000042013987 174267782 /nfs/dbraw/zinc/26/77/82/174267782.db2.gz JBIXNROWHOCMSY-UHFFFAOYSA-N 0 0 233.275 0.959 10 0 BCAERN COCCN(CCOC)C(=O)[C@H]1CC[C@H](C)O1 ZINC000121911033 174295894 /nfs/dbraw/zinc/29/58/94/174295894.db2.gz LYIVQKIZUSHJDA-WDEREUQCSA-N 0 0 245.319 0.675 10 0 BCAERN COCCN(CCOC)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000121911341 174296618 /nfs/dbraw/zinc/29/66/18/174296618.db2.gz LYIVQKIZUSHJDA-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN COCCN1c2ccc(N)cc2OCC1=O ZINC000061912141 174303879 /nfs/dbraw/zinc/30/38/79/174303879.db2.gz JZVCMOYQYYBCKR-UHFFFAOYSA-N 0 0 222.244 0.641 10 0 BCAERN COCCN1CCN(C(=O)C2CC2)C[C@H]1C ZINC000117285350 174308971 /nfs/dbraw/zinc/30/89/71/174308971.db2.gz UXUIMZZYASJLLT-SNVBAGLBSA-N 0 0 226.320 0.576 10 0 BCAERN COCCN1CCN(C(=O)C(C)C)C[C@@H]1C ZINC000117289333 174309108 /nfs/dbraw/zinc/30/91/08/174309108.db2.gz GUPMRARRANPCIE-NSHDSACASA-N 0 0 228.336 0.822 10 0 BCAERN COCCNC(=O)COc1cc(N)ccc1C ZINC000049277616 174321509 /nfs/dbraw/zinc/32/15/09/174321509.db2.gz CDVPHZSKFOOUEI-UHFFFAOYSA-N 0 0 238.287 0.719 10 0 BCAERN COCCNC(=O)[C@@H]1Cc2ccccc2N1 ZINC000040457780 174326928 /nfs/dbraw/zinc/32/69/28/174326928.db2.gz RJUCREILDNXPCQ-NSHDSACASA-N 0 0 220.272 0.786 10 0 BCAERN COCCNC(=O)c1cc(N)cnc1C ZINC000038094790 174328129 /nfs/dbraw/zinc/32/81/29/174328129.db2.gz YXECMGGYRAQPSQ-UHFFFAOYSA-N 0 0 209.249 0.348 10 0 BCAERN COCCNC(=O)c1ccc(C=O)cc1 ZINC000066589733 174328342 /nfs/dbraw/zinc/32/83/42/174328342.db2.gz IJFVPKBUTPRZAM-UHFFFAOYSA-N 0 0 207.229 0.875 10 0 BCAERN COCCNC(=O)c1cc(N)cc(N)c1 ZINC000040292231 174328728 /nfs/dbraw/zinc/32/87/28/174328728.db2.gz PMPTWYKZBNTNBC-UHFFFAOYSA-N 0 0 209.249 0.227 10 0 BCAERN COCCNC(=S)NC(=O)C(C)C ZINC000040897789 174330258 /nfs/dbraw/zinc/33/02/58/174330258.db2.gz CKBDPJZRIYNDDQ-UHFFFAOYSA-N 0 0 204.295 0.280 10 0 BCAERN COCCN[C@@](C)(C(N)=O)c1ccc(O)cc1 ZINC000053259363 174339526 /nfs/dbraw/zinc/33/95/26/174339526.db2.gz ZCSSXIJKTADLIN-GFCCVEGCSA-N 0 0 238.287 0.329 10 0 BCAERN COCCNc1nc2c(c(=O)[nH]1)CCC2 ZINC000041601605 174342411 /nfs/dbraw/zinc/34/24/11/174342411.db2.gz UCAANZYDACAMNP-UHFFFAOYSA-N 0 0 209.249 0.317 10 0 BCAERN COCCNc1ncnc2c(C)[nH]nc21 ZINC000041531748 174342837 /nfs/dbraw/zinc/34/28/37/174342837.db2.gz UOCAHYXETZPORY-UHFFFAOYSA-N 0 0 207.237 0.720 10 0 BCAERN COCCNc1ncnc(OC(C)C)c1N ZINC000040783954 174343096 /nfs/dbraw/zinc/34/30/96/174343096.db2.gz MRQURDARFUIMSP-UHFFFAOYSA-N 0 0 226.280 0.904 10 0 BCAERN COCCOc1ccc(C(=O)CN)cc1 ZINC000071511438 174367378 /nfs/dbraw/zinc/36/73/78/174367378.db2.gz BBSTVLLQHHNBAR-UHFFFAOYSA-N 0 0 209.245 0.853 10 0 BCAERN COCCn1cc(C(=O)n2ccnc2)cn1 ZINC000073711254 174428703 /nfs/dbraw/zinc/42/87/03/174428703.db2.gz IXWTVQUGTFZPCJ-UHFFFAOYSA-N 0 0 220.232 0.415 10 0 BCAERN COC[C@@H](C)C(=O)Nc1ncc(C(N)=O)s1 ZINC000103362803 174438494 /nfs/dbraw/zinc/43/84/94/174438494.db2.gz SMAXWIISUJFOIE-RXMQYKEDSA-N 0 0 243.288 0.463 10 0 BCAERN COC[C@@H](C)C(=O)Nc1nnc2n1CCCC2 ZINC000162656076 174438914 /nfs/dbraw/zinc/43/89/14/174438914.db2.gz SYAULRAKCPNKOP-MRVPVSSYSA-N 0 0 238.291 0.835 10 0 BCAERN COCc1nc(N)nc(NC2CCCC2)n1 ZINC000049474039 174643152 /nfs/dbraw/zinc/64/31/52/174643152.db2.gz YRMSRRXZXLYZDA-UHFFFAOYSA-N 0 0 223.280 0.955 10 0 BCAERN CON(C)S(=O)(=O)c1ccc(O)c(N)c1 ZINC000036825479 174659994 /nfs/dbraw/zinc/65/99/94/174659994.db2.gz JPYUFIHTDRYIAX-UHFFFAOYSA-N 0 0 232.261 0.156 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H](C)CSC)C1 ZINC000345270022 174772627 /nfs/dbraw/zinc/77/26/27/174772627.db2.gz RWPUKBANTBNEGU-KXUCPTDWSA-N 0 0 247.360 0.594 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H](C)CSC)C1 ZINC000345270024 174776679 /nfs/dbraw/zinc/77/66/79/174776679.db2.gz RWPUKBANTBNEGU-OPRDCNLKSA-N 0 0 247.360 0.594 10 0 BCAERN CO[C@]1(C(=O)NCCC(F)(F)F)CCOC1 ZINC000352994869 174911900 /nfs/dbraw/zinc/91/19/00/174911900.db2.gz XYYNZWFBEVMBFK-MRVPVSSYSA-N 0 0 241.209 0.861 10 0 BCAERN COc1cc(C=O)cc(OC)c1S(N)(=O)=O ZINC000261507073 174976120 /nfs/dbraw/zinc/97/61/20/174976120.db2.gz FALLXVNEAMFKEX-UHFFFAOYSA-N 0 0 245.256 0.164 10 0 BCAERN COc1cc2c(cc1OC)N(C(N)=O)C(=O)C2 ZINC000196242834 175024442 /nfs/dbraw/zinc/02/44/42/175024442.db2.gz VMHZOMPATBJFLM-UHFFFAOYSA-N 0 0 236.227 0.672 10 0 BCAERN COc1ccc(-n2ncnn2)cc1C=O ZINC000039039563 175044640 /nfs/dbraw/zinc/04/46/40/175044640.db2.gz BQLVODDCLKODKL-UHFFFAOYSA-N 0 0 204.189 0.483 10 0 BCAERN COc1ccc(-n2nnnc2C)cc1N ZINC000082655961 175046032 /nfs/dbraw/zinc/04/60/32/175046032.db2.gz ZHFPOMUYWSPBFF-UHFFFAOYSA-N 0 0 205.221 0.562 10 0 BCAERN COc1ccc(CCc2nn[nH]n2)cc1 ZINC000041212598 175093307 /nfs/dbraw/zinc/09/33/07/175093307.db2.gz LJLPSYWYULIPEW-UHFFFAOYSA-N 0 0 204.233 0.994 10 0 BCAERN COc1ccc(CN2CC(=O)NC(=O)C2)cc1 ZINC000049826378 175097046 /nfs/dbraw/zinc/09/70/46/175097046.db2.gz JRPLOBCYIZESLM-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1ccc(CN2C(=O)CCC2=O)cc1N ZINC000021806273 175097692 /nfs/dbraw/zinc/09/76/92/175097692.db2.gz QTBUOAVWPIBRHK-UHFFFAOYSA-N 0 0 234.255 0.926 10 0 BCAERN COc1ccc(COC(=O)CN)cc1OC ZINC000049819929 175113677 /nfs/dbraw/zinc/11/36/77/175113677.db2.gz KVPFNZDCEAQXDT-UHFFFAOYSA-N 0 0 225.244 0.706 10 0 BCAERN COc1ccc(C[C@H]([NH3+])C(=O)[O-])c(O)c1 ZINC000061893032 175117206 /nfs/dbraw/zinc/11/72/06/175117206.db2.gz BCSASLBCCDGAMR-QMMMGPOBSA-N 0 0 211.217 0.355 10 0 BCAERN COc1ccc(Cl)cc1[C@@H](N)C(N)=O ZINC000077306761 175122235 /nfs/dbraw/zinc/12/22/35/175122235.db2.gz LHJQZOKNVGHYNW-MRVPVSSYSA-N 0 0 214.652 0.834 10 0 BCAERN COc1ccc(N)c(C(=O)NC(C)(C)CO)c1 ZINC000037846935 175136962 /nfs/dbraw/zinc/13/69/62/175136962.db2.gz DGIJEGHQNAFUON-UHFFFAOYSA-N 0 0 238.287 0.778 10 0 BCAERN COc1ccc(N)cc1O[C@@H](C)C(N)=O ZINC000020390725 175138389 /nfs/dbraw/zinc/13/83/89/175138389.db2.gz JUSWIXFJLBKBKJ-LURJTMIESA-N 0 0 210.233 0.530 10 0 BCAERN COc1ccc(NC(=O)[C@@H](C)O)c(N)c1 ZINC000036949427 175144956 /nfs/dbraw/zinc/14/49/56/175144956.db2.gz SIDHMWPJSIPONS-ZCFIWIBFSA-N 0 0 210.233 0.597 10 0 BCAERN COc1ccc(NCCN2CCNC2=O)cn1 ZINC000020035203 175150611 /nfs/dbraw/zinc/15/06/11/175150611.db2.gz BMIPEQDEFWFBAO-UHFFFAOYSA-N 0 0 236.275 0.527 10 0 BCAERN COc1ccc(NC[C@H](O)CO)cc1OC ZINC000037876721 175151829 /nfs/dbraw/zinc/15/18/29/175151829.db2.gz YFGLCQHTQGSQGM-VIFPVBQESA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(N[C@@]2(C(N)=O)CCOC2)cc1 ZINC000104053649 175154880 /nfs/dbraw/zinc/15/48/80/175154880.db2.gz HFIRZAOFMIRLGF-LBPRGKRZSA-N 0 0 236.271 0.752 10 0 BCAERN COc1ccc(N[C@H]2COC[C@H]2O)cn1 ZINC000037872702 175155286 /nfs/dbraw/zinc/15/52/86/175155286.db2.gz DFTREEWGIYBHRH-DTWKUNHWSA-N 0 0 210.233 0.262 10 0 BCAERN COc1ccc(OC)c(NC(=S)NN)c1 ZINC000026513099 175167143 /nfs/dbraw/zinc/16/71/43/175167143.db2.gz RBYOOTSLGYCLTL-UHFFFAOYSA-N 0 0 227.289 0.864 10 0 BCAERN COc1ccc(OC)c([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000077387219 175168463 /nfs/dbraw/zinc/16/84/63/175168463.db2.gz NMAROPUIGAEGCW-NXEZZACHSA-N 0 0 241.243 0.149 10 0 BCAERN COc1ccc(OC)c2c1CCNC2=O ZINC000042689735 175170448 /nfs/dbraw/zinc/17/04/48/175170448.db2.gz JJWGGPNCHMOFIX-UHFFFAOYSA-N 0 0 207.229 0.990 10 0 BCAERN COc1ccc2c(c1)N(CCCCO)C(=O)C2=O ZINC000042077063 175211906 /nfs/dbraw/zinc/21/19/06/175211906.db2.gz WRGZJBKKHCTMBK-UHFFFAOYSA-N 0 0 249.266 0.997 10 0 BCAERN COc1ccc2c(c1)O[C@@](O)(OC)CO2 ZINC000225354933 175213257 /nfs/dbraw/zinc/21/32/57/175213257.db2.gz ZSVVRERPPKBEFO-JTQLQIEISA-N 0 0 212.201 0.759 10 0 BCAERN COc1ccc2c(c1)[C@@H](N)[C@@H](C)S2(=O)=O ZINC000043636480 175214803 /nfs/dbraw/zinc/21/48/03/175214803.db2.gz JTBTXVKLJBBBIY-LDWIPMOCSA-N 0 0 227.285 0.871 10 0 BCAERN COc1ccc2c(c1C=O)C[C@H](O)OC2=O ZINC000040847732 175220882 /nfs/dbraw/zinc/22/08/82/175220882.db2.gz JTWDUAARTVHRFU-SNVBAGLBSA-N 0 0 222.196 0.539 10 0 BCAERN COc1cccc(-c2noc([C@H](N)CO)n2)c1 ZINC000035676594 175238776 /nfs/dbraw/zinc/23/87/76/175238776.db2.gz ZORYWQSDIVZENS-SECBINFHSA-N 0 0 235.243 0.737 10 0 BCAERN COc1cccc(C(=O)CN2C(=O)CNC2=O)c1 ZINC000047821243 175242172 /nfs/dbraw/zinc/24/21/72/175242172.db2.gz OZNHAZARTXLESZ-UHFFFAOYSA-N 0 0 248.238 0.430 10 0 BCAERN COc1cccc(C(N)=O)c1NC(C)=O ZINC000027564473 175247649 /nfs/dbraw/zinc/24/76/49/175247649.db2.gz DYORJPFKMBJLOB-UHFFFAOYSA-N 0 0 208.217 0.753 10 0 BCAERN COc1cccc(CC(=O)N2CCCO2)n1 ZINC000329808842 175250096 /nfs/dbraw/zinc/25/00/96/175250096.db2.gz AUAJTTUMVYCFKO-UHFFFAOYSA-N 0 0 222.244 0.797 10 0 BCAERN COc1cccc(Cn2cnc(N)n2)c1 ZINC000037730103 175273610 /nfs/dbraw/zinc/27/36/10/175273610.db2.gz PVOORCVYPXTCID-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN COc1cccc(N(C)CC[C@H]([NH3+])C(=O)[O-])c1 ZINC000062528419 175274877 /nfs/dbraw/zinc/27/48/77/175274877.db2.gz YNOQHEARJFPJOD-NSHDSACASA-N 0 0 238.287 0.933 10 0 BCAERN COc1cccc(N(N)S(C)(=O)=O)c1 ZINC000071519633 175275511 /nfs/dbraw/zinc/27/55/11/175275511.db2.gz RRYFJYYYXJABJK-UHFFFAOYSA-N 0 0 216.262 0.335 10 0 BCAERN COc1cccc(NC(=O)c2n[nH]c(N)n2)c1 ZINC000055164364 175278044 /nfs/dbraw/zinc/27/80/44/175278044.db2.gz VNEBIXOCFYZKAP-UHFFFAOYSA-N 0 0 233.231 0.648 10 0 BCAERN COc1cccc(OC)c1OCC(=O)CO ZINC000071532751 175281701 /nfs/dbraw/zinc/28/17/01/175281701.db2.gz BEBIVKLYTAGMEA-UHFFFAOYSA-N 0 0 226.228 0.644 10 0 BCAERN COc1cccc(O[C@@H](C[NH3+])C(=O)[O-])c1 ZINC000077304458 175284138 /nfs/dbraw/zinc/28/41/38/175284138.db2.gz HDQIZKZEXYFWTO-VIFPVBQESA-N 0 0 211.217 0.486 10 0 BCAERN COc1cccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000076643297 175289564 /nfs/dbraw/zinc/28/95/64/175289564.db2.gz GLSGXLRXNWOKEQ-DTWKUNHWSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@@H]2CS(=O)(=O)CCN2)c1 ZINC000070674946 175290722 /nfs/dbraw/zinc/29/07/22/175290722.db2.gz RDLXYTRXDPLNFR-NSHDSACASA-N 0 0 241.312 0.754 10 0 BCAERN COc1cccc2c1C(=O)N1CCNC[C@H]21 ZINC000035270825 175301402 /nfs/dbraw/zinc/30/14/02/175301402.db2.gz AGESLMCHEVXSAE-SECBINFHSA-N 0 0 218.256 0.795 10 0 BCAERN COc1ccccc1-c1noc([C@H](N)CO)n1 ZINC000035660809 175311909 /nfs/dbraw/zinc/31/19/09/175311909.db2.gz KFWAUYJRYGAQPJ-MRVPVSSYSA-N 0 0 235.243 0.737 10 0 BCAERN COc1ccccc1-n1cnnc1CO ZINC000085346252 175312802 /nfs/dbraw/zinc/31/28/02/175312802.db2.gz XSEQHNFDTFQHQW-UHFFFAOYSA-N 0 0 205.217 0.768 10 0 BCAERN COc1ccccc1C[C@]1(C)NCCNC1=O ZINC000051925113 175333790 /nfs/dbraw/zinc/33/37/90/175333790.db2.gz SZYXJXLXFBNUHU-ZDUSSCGKSA-N 0 0 234.299 0.716 10 0 BCAERN COc1ccccc1N[C@H]1COC[C@@H]1O ZINC000037874608 175339468 /nfs/dbraw/zinc/33/94/68/175339468.db2.gz LBXCXPXTFIGTIT-UWVGGRQHSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccccc1O[C@H](CC[NH3+])C(=O)[O-] ZINC000077338151 175342904 /nfs/dbraw/zinc/34/29/04/175342904.db2.gz ISYVKUGWGGPDGB-SNVBAGLBSA-N 0 0 225.244 0.876 10 0 BCAERN COc1ccnc(N2C[C@H](F)C[C@H]2CO)n1 ZINC000363743330 175363929 /nfs/dbraw/zinc/36/39/29/175363929.db2.gz JHMKOXKMKHHRBM-SFYZADRCSA-N 0 0 227.239 0.394 10 0 BCAERN COc1nc(N(CC(N)=O)C(C)C)ccc1N ZINC000042428333 175392732 /nfs/dbraw/zinc/39/27/32/175392732.db2.gz HOKOUAZJEBWBLX-UHFFFAOYSA-N 0 0 238.291 0.373 10 0 BCAERN COc1nc(N)c2c(n1)NC(=O)C[C@H]2C ZINC000034213398 175392928 /nfs/dbraw/zinc/39/29/28/175392928.db2.gz YIUQUCMZCRSPBX-SCSAIBSYSA-N 0 0 208.221 0.513 10 0 BCAERN COc1nc(N2CCC[C@@H]2CO)ccc1N ZINC000042433932 175392930 /nfs/dbraw/zinc/39/29/30/175392930.db2.gz OHVWGGWMMFHIDY-MRVPVSSYSA-N 0 0 223.276 0.634 10 0 BCAERN COc1nc(N[C@H]2C[C@@H]2C)nc(OC)n1 ZINC000061451992 175396228 /nfs/dbraw/zinc/39/62/28/175396228.db2.gz RRLGQPOGDVGZRN-WDSKDSINSA-N 0 0 210.237 0.709 10 0 BCAERN CS(=O)(=O)CCCNCC(F)(F)F ZINC000038048224 175421318 /nfs/dbraw/zinc/42/13/18/175421318.db2.gz IFPPEYKJRUYSCS-UHFFFAOYSA-N 0 0 219.228 0.573 10 0 BCAERN CS(=O)(=O)CCNc1cccc(N)c1 ZINC000037750234 175422992 /nfs/dbraw/zinc/42/29/92/175422992.db2.gz LMOSYTSEFXTIFD-UHFFFAOYSA-N 0 0 214.290 0.725 10 0 BCAERN CS(=O)(=O)c1c(N)ccc(F)c1F ZINC000053162634 175436605 /nfs/dbraw/zinc/43/66/05/175436605.db2.gz BBGPHWUITXBSNO-UHFFFAOYSA-N 0 0 207.201 0.951 10 0 BCAERN CS(=O)(=O)c1ccc(N2CCNC2=O)cc1 ZINC000169077521 175437991 /nfs/dbraw/zinc/43/79/91/175437991.db2.gz CVTPTESNMJVUNZ-UHFFFAOYSA-N 0 0 240.284 0.620 10 0 BCAERN C[C@H](CC[NH+](C)C)NC(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054055446 175622878 /nfs/dbraw/zinc/62/28/78/175622878.db2.gz XJBIHVMESQXNRF-BDAKNGLRSA-N 0 0 245.323 0.441 10 0 BCAERN C[C@@H](CC(=O)[O-])CC(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000061835048 175643333 /nfs/dbraw/zinc/64/33/33/175643333.db2.gz XPECBEFMYUFQEB-NXEZZACHSA-N 0 0 242.319 0.555 10 0 BCAERN C[C@@H]([NH3+])C(=O)N(C)c1ccccc1C(=O)[O-] ZINC000040470358 175794464 /nfs/dbraw/zinc/79/44/64/175794464.db2.gz KFHBOFZHOQZAAZ-SSDOTTSWSA-N 0 0 222.244 0.695 10 0 BCAERN C[C@@H](NC(=O)[C@@H](N)CC(N)=O)c1cccs1 ZINC000037482139 175842272 /nfs/dbraw/zinc/84/22/72/175842272.db2.gz ILHJVKWUXYDYDN-RQJHMYQMSA-N 0 0 241.316 0.128 10 0 BCAERN C[C@@H](Nc1cc(Cl)ncn1)C(N)=O ZINC000048631248 175929689 /nfs/dbraw/zinc/92/96/89/175929689.db2.gz ZTTOIBQCTKBFKR-SCSAIBSYSA-N 0 0 200.629 0.416 10 0 BCAERN C[C@@H](O)CN(C)c1ccc(N)c(C(N)=O)c1 ZINC000051843388 175968672 /nfs/dbraw/zinc/96/86/72/175968672.db2.gz JTLLUOJDDWFXGK-SSDOTTSWSA-N 0 0 223.276 0.185 10 0 BCAERN C[C@@H](O)CNc1ccc(N)c2nonc21 ZINC000035675744 175984233 /nfs/dbraw/zinc/98/42/33/175984233.db2.gz GTEWHOUKCHFJJS-RXMQYKEDSA-N 0 0 208.221 0.598 10 0 BCAERN C[C@@H](O)C[C@@]1(O)C(=O)Nc2ccccc21 ZINC000008046431 175989878 /nfs/dbraw/zinc/98/98/78/175989878.db2.gz VHVQUCYGLSMVNS-HQJQHLMTSA-N 0 0 207.229 0.597 10 0 BCAERN C[C@@H](OCCOc1ccccc1)C(N)=O ZINC000061679726 176002240 /nfs/dbraw/zinc/00/22/40/176002240.db2.gz IKWOBYXWUVAACK-SECBINFHSA-N 0 0 209.245 0.956 10 0 BCAERN C[C@@H](Sc1nc(N)n[nH]1)C(=O)N1CCCC1 ZINC000005472878 176010351 /nfs/dbraw/zinc/01/03/51/176010351.db2.gz IBZDLGZIMRHVAE-ZCFIWIBFSA-N 0 0 241.320 0.490 10 0 BCAERN C[C@@H](Sc1ncccc1N)C(=O)NC(N)=O ZINC000037190945 176010653 /nfs/dbraw/zinc/01/06/53/176010653.db2.gz DGFPROJCNXBPFB-RXMQYKEDSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C/C=C/Cl ZINC000189280173 176045588 /nfs/dbraw/zinc/04/55/88/176045588.db2.gz GSAZJNWUYNIXIT-BYDTYLDUSA-N 0 0 202.685 0.949 10 0 BCAERN C[C@@H]1CCCC[C@@H]1CNC(=O)c1nc(N)n[nH]1 ZINC000055169512 176076369 /nfs/dbraw/zinc/07/63/69/176076369.db2.gz QTBQPRROAPSIKX-HTQZYQBOSA-N 0 0 237.307 0.943 10 0 BCAERN C[C@@H]1CCC[N@@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000037911346 176109096 /nfs/dbraw/zinc/10/90/96/176109096.db2.gz WUOGPFDIXABVNW-MRVPVSSYSA-N 0 0 224.264 0.461 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000300215260 176125954 /nfs/dbraw/zinc/12/59/54/176125954.db2.gz UPSCXGUZUNGBEA-VWYCJHECSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCC(=O)NC1=O ZINC000300240390 176126756 /nfs/dbraw/zinc/12/67/56/176126756.db2.gz LSPUYTXGSMMGHP-VGMNWLOBSA-N 0 0 238.287 0.344 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)C2=NNC(=O)CC2)C1 ZINC000035208079 176141322 /nfs/dbraw/zinc/14/13/22/176141322.db2.gz PMLILPRWISQNHE-BDAKNGLRSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(=O)N(C)C ZINC000362383459 176196771 /nfs/dbraw/zinc/19/67/71/176196771.db2.gz OERAZAFMLFKZMV-HLTSFMKQSA-N 0 0 228.292 0.147 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCN(C)CC2)O1 ZINC000126368389 176219777 /nfs/dbraw/zinc/21/97/77/176219777.db2.gz LTARVADAPPEJBS-NXEZZACHSA-N 0 0 212.293 0.328 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2COCCN2)C[C@H]1C ZINC000131953138 176255394 /nfs/dbraw/zinc/25/53/94/176255394.db2.gz QOISIZZJGWSCNW-MXWKQRLJSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@@H]1CN(NC(=O)OC(C)(C)C)C1=O ZINC000104842982 176313086 /nfs/dbraw/zinc/31/30/86/176313086.db2.gz DRLYRLDCLQUGLT-ZCFIWIBFSA-N 0 0 200.238 0.904 10 0 BCAERN C[C@@H](NC1=NC[C@@H](C)S1)C(=O)N(C)C ZINC000042572575 176324736 /nfs/dbraw/zinc/32/47/36/176324736.db2.gz CENYDZLYFJTABB-RNFRBKRXSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@@H]1COC[C@@H](C)C1S(=O)(=O)NC1CC1 ZINC000095091018 176345690 /nfs/dbraw/zinc/34/56/90/176345690.db2.gz HWRWCVXYTKJKQS-HTQZYQBOSA-N 0 0 233.333 0.739 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cn[nH]c1 ZINC000155134286 176346118 /nfs/dbraw/zinc/34/61/18/176346118.db2.gz NZXXODYSTUDCSU-HTQZYQBOSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(=O)[nH]c1 ZINC000062510053 176346254 /nfs/dbraw/zinc/34/62/54/176346254.db2.gz OOULZEXMWPZZFF-RKDXNWHRSA-N 0 0 236.271 0.624 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NCC(N)=O)c2ccccc2N1 ZINC000019430991 176357837 /nfs/dbraw/zinc/35/78/37/176357837.db2.gz HMHJNAAUAWPXFR-PSASIEDQSA-N 0 0 247.298 0.576 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(F)cn1 ZINC000193183148 176399720 /nfs/dbraw/zinc/39/97/20/176399720.db2.gz VUUCGCMRFCLVFU-SVRRBLITSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nc2c(cnn2C)c(=O)[nH]1 ZINC000309758888 176405647 /nfs/dbraw/zinc/40/56/47/176405647.db2.gz IFJYRMYILYYVCB-VDTYLAMSSA-N 0 0 219.248 0.889 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CC1CCC1 ZINC000336583168 176454174 /nfs/dbraw/zinc/45/41/74/176454174.db2.gz AWYXHWMKIQDYIZ-WPRPVWTQSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H](CO)NS(=O)(=O)c1ccc(F)cc1N ZINC000035599849 176705755 /nfs/dbraw/zinc/70/57/55/176705755.db2.gz LNIRLHNVPYBJKZ-ZCFIWIBFSA-N 0 0 248.279 0.067 10 0 BCAERN C[C@H]([NH3+])CC(=O)N1CCC[C@H]1CC(=O)[O-] ZINC000042164517 176755653 /nfs/dbraw/zinc/75/56/53/176755653.db2.gz UTOCWFYGRMXFKM-YUMQZZPRSA-N 0 0 214.265 0.189 10 0 BCAERN C[C@H](NC(=O)C1=NNC(=O)CC1)c1ccco1 ZINC000035134896 176787712 /nfs/dbraw/zinc/78/77/12/176787712.db2.gz OWPNMFDTGKKNCM-ZETCQYMHSA-N 0 0 235.243 0.723 10 0 BCAERN C[C@H](NC(=O)c1cc(F)ccc1N)C(N)=O ZINC000035795197 176816907 /nfs/dbraw/zinc/81/69/07/176816907.db2.gz XFAXDWHBMONNAU-YFKPBYRVSA-N 0 0 225.223 0.012 10 0 BCAERN CN(Cc1nncn1C)C[C@H]1CCC[C@@H](O)C1 ZINC000383536602 487636884 /nfs/dbraw/zinc/63/68/84/487636884.db2.gz SJKVYKMOIOVSLX-WDEREUQCSA-N 0 0 238.335 0.798 10 0 BCAERN C[C@@H](Nc1nc(C(N)=O)cs1)[C@H](C)O ZINC000306270288 177004945 /nfs/dbraw/zinc/00/49/45/177004945.db2.gz UBURSDWBPBEFJX-UHNVWZDZSA-N 0 0 215.278 0.423 10 0 BCAERN C[C@H](O)[C@@H](CO)NC(=O)OCc1ccccc1 ZINC000098088111 177006346 /nfs/dbraw/zinc/00/63/46/177006346.db2.gz KHJJQBXHWBLXPU-GXSJLCMTSA-N 0 0 239.271 0.655 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(Cc2ccncc2)no1 ZINC000053129582 177006500 /nfs/dbraw/zinc/00/65/00/177006500.db2.gz WWKMAAWDZWDVMX-OIBJUYFYSA-N 0 0 234.259 0.436 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(-c2ccccn2)no1 ZINC000021516434 177006777 /nfs/dbraw/zinc/00/67/77/177006777.db2.gz FPMCPXHPQRTLBD-POYBYMJQSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCCOC1 ZINC000307139316 177011099 /nfs/dbraw/zinc/01/10/99/177011099.db2.gz BMTMEDYVDYOVBC-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(-c2ccco2)no1 ZINC000054444964 177012888 /nfs/dbraw/zinc/01/28/88/177012888.db2.gz BWTNLBNIGAQEAZ-FSPLSTOPSA-N 0 0 209.205 0.710 10 0 BCAERN C[C@H](Oc1cc2c(cc1C=O)OCO2)C(N)=O ZINC000042875476 177022374 /nfs/dbraw/zinc/02/23/74/177022374.db2.gz AACRRMDEUZJRCU-LURJTMIESA-N 0 0 237.211 0.480 10 0 BCAERN C[C@H]([C@H]1CCCO1)n1nnnc1CNC1CC1 ZINC000054746157 177031445 /nfs/dbraw/zinc/03/14/45/177031445.db2.gz ZUEUDCZCRZHGKM-PSASIEDQSA-N 0 0 237.307 0.665 10 0 BCAERN C[C@H](c1ccc(N)cc1)N1CCNC(=O)C1 ZINC000040908716 177035839 /nfs/dbraw/zinc/03/58/39/177035839.db2.gz NVYHBUHIZJVPBE-SECBINFHSA-N 0 0 219.288 0.762 10 0 BCAERN C[C@H](c1ccco1)n1c(N)cc(=O)[nH]c1=O ZINC000035739435 177048711 /nfs/dbraw/zinc/04/87/11/177048711.db2.gz SZWNTPKOJQLJKT-ZCFIWIBFSA-N 0 0 221.216 0.321 10 0 BCAERN C[C@H]1C(=O)NCCN1Cc1cc(F)ccc1N ZINC000104131676 177059822 /nfs/dbraw/zinc/05/98/22/177059822.db2.gz BGLMPYBAZGAVQD-QMMMGPOBSA-N 0 0 237.278 0.728 10 0 BCAERN C[C@H]1CCCC[C@@H]1NC(=O)C[NH2+]CCC(=O)[O-] ZINC000035386382 177081564 /nfs/dbraw/zinc/08/15/64/177081564.db2.gz FBVSRSOZFAALFW-UWVGGRQHSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@H]1CCCN(C(=O)Cn2ccc(N)n2)C1 ZINC000050465747 177092595 /nfs/dbraw/zinc/09/25/95/177092595.db2.gz SCNLKHFVDOIAJE-VIFPVBQESA-N 0 0 222.292 0.724 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2coc(C)n2)C1 ZINC000310350507 487636948 /nfs/dbraw/zinc/63/69/48/487636948.db2.gz QMBCBZSFQFUFCE-WDEREUQCSA-N 0 0 226.276 0.565 10 0 BCAERN C[C@H]1CCCN(C(=O)c2nc(N)n[nH]2)[C@H]1C ZINC000055169717 177096886 /nfs/dbraw/zinc/09/68/86/177096886.db2.gz YCQFDKHCPKNAKF-BQBZGAKWSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@H]1CCC[N@H+](CCC(=O)NCCC(=O)[O-])C1 ZINC000049474686 177098074 /nfs/dbraw/zinc/09/80/74/177098074.db2.gz MSQKRMWRWYGZRG-JTQLQIEISA-N 0 0 242.319 0.699 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000103365959 177115893 /nfs/dbraw/zinc/11/58/93/177115893.db2.gz PEGSFMUTVAKJCW-KXUCPTDWSA-N 0 0 224.304 0.912 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NC(C)(CO)CO ZINC000229017287 177138836 /nfs/dbraw/zinc/13/88/36/177138836.db2.gz KHTVTZOTPBULER-DTWKUNHWSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@H]1CCC[C@H](n2c(N)cc(=O)[nH]c2=O)C1 ZINC000037255936 177138926 /nfs/dbraw/zinc/13/89/26/177138926.db2.gz VHOBBGXSUNJNJM-YUMQZZPRSA-N 0 0 223.276 0.870 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCSCC2)C[C@H]1O ZINC000336471380 177149312 /nfs/dbraw/zinc/14/93/12/177149312.db2.gz LHVUTGHDNXMWSK-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2cc[nH]n2)O1 ZINC000336539246 177180832 /nfs/dbraw/zinc/18/08/32/177180832.db2.gz MHNSDOPQAJAHNR-WPRPVWTQSA-N 0 0 223.276 0.936 10 0 BCAERN C[C@H]1CN(C(=O)C2([NH3+])CCCC2)[C@@H](C)CO1 ZINC000037479507 177212404 /nfs/dbraw/zinc/21/24/04/177212404.db2.gz HOWVDQNHJYTECV-UWVGGRQHSA-N 0 0 226.320 0.894 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CSCN2)C[C@H](C)O1 ZINC000034717579 177222996 /nfs/dbraw/zinc/22/29/96/177222996.db2.gz QBGFQPPDAKXBQY-CIUDSAMLSA-N 0 0 230.333 0.285 10 0 BCAERN C[C@@H](C(=O)N1CCS[C@@H](C)C1)n1cncn1 ZINC000170901472 177224006 /nfs/dbraw/zinc/22/40/06/177224006.db2.gz DHLCVAIFLWBUTI-IUCAKERBSA-N 0 0 240.332 0.803 10 0 BCAERN C[C@H]1CN(C(=O)c2cn(C)cn2)CCS1 ZINC000179330675 177229772 /nfs/dbraw/zinc/22/97/72/177229772.db2.gz FHYXUHSZLNDUJZ-QMMMGPOBSA-N 0 0 225.317 0.998 10 0 BCAERN C[C@H]1CN(C(C)(C)C(N)=O)C[C@H](C)O1 ZINC000032026787 177232451 /nfs/dbraw/zinc/23/24/51/177232451.db2.gz MNKVNJPXFAKNEC-YUMQZZPRSA-N 0 0 200.282 0.360 10 0 BCAERN C[C@H]1CN(CC[C@H]([NH2+]C2CC2)C(=O)[O-])CCO1 ZINC000062441376 177254215 /nfs/dbraw/zinc/25/42/15/177254215.db2.gz IHJATAPGBQUHES-ONGXEEELSA-N 0 0 242.319 0.302 10 0 BCAERN C[C@@H]1CN(Cc2nnsc2N)C[C@H](C)O1 ZINC000050792363 177271454 /nfs/dbraw/zinc/27/14/54/177271454.db2.gz NWLYZOFZMAMZAR-KNVOCYPGSA-N 0 0 228.321 0.730 10 0 BCAERN C[C@H]1CN(Cc2nnsc2N)CCCO1 ZINC000061933759 177271540 /nfs/dbraw/zinc/27/15/40/177271540.db2.gz CQIKKMUJVAYZIE-ZETCQYMHSA-N 0 0 228.321 0.731 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000035751362 177273763 /nfs/dbraw/zinc/27/37/63/177273763.db2.gz OHZMJWFMBWDHEY-XHNCKOQMSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@H]1CN=C(N[C@H]2CCCNC2=O)S1 ZINC000050396869 177282052 /nfs/dbraw/zinc/28/20/52/177282052.db2.gz RZBZRIXBHOJFCR-BQBZGAKWSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@H](NC1=NC[C@H](C)S1)C(=O)N(C)C ZINC000042572573 177282087 /nfs/dbraw/zinc/28/20/87/177282087.db2.gz CENYDZLYFJTABB-BQBZGAKWSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccc(Cl)nn1 ZINC000037485585 177290088 /nfs/dbraw/zinc/29/00/88/177290088.db2.gz ZHJRRDIOBYFPSA-ZETCQYMHSA-N 0 0 241.678 0.991 10 0 BCAERN C[C@H]1COCCN1CC(=O)Nc1cccc(N)c1 ZINC000035773708 177290966 /nfs/dbraw/zinc/29/09/66/177290966.db2.gz ZVRGNCJGQCTLMK-JTQLQIEISA-N 0 0 249.314 0.928 10 0 BCAERN C[C@H]1COCCN1CCn1cc(N)cn1 ZINC000050614683 177291816 /nfs/dbraw/zinc/29/18/16/177291816.db2.gz GKLUGNLVVHNZJP-VIFPVBQESA-N 0 0 210.281 0.186 10 0 BCAERN C[C@@H]1COC[C@H](C)C1S(=O)(=O)NC1CC1 ZINC000095091016 177297070 /nfs/dbraw/zinc/29/70/70/177297070.db2.gz HWRWCVXYTKJKQS-JWHQNHQBSA-N 0 0 233.333 0.739 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1C[C@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000035388394 177310176 /nfs/dbraw/zinc/31/01/76/177310176.db2.gz PNIWOZXMSXZNMR-AEJSXWLSSA-N 0 0 242.319 0.554 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCc1nnc2n1CCCC2 ZINC000170840718 177347383 /nfs/dbraw/zinc/34/73/83/177347383.db2.gz QYYTWXAJMMUEPB-IUCAKERBSA-N 0 0 249.318 0.822 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(=O)n(C)c1 ZINC000075513700 177349116 /nfs/dbraw/zinc/34/91/16/177349116.db2.gz ANUYHWJBKMWHER-CBAPKCEASA-N 0 0 206.245 0.524 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cncc(OCCO)n1 ZINC000132342414 177350756 /nfs/dbraw/zinc/35/07/56/177350756.db2.gz JGQZPRPEEPCKQZ-YUMQZZPRSA-N 0 0 209.249 0.668 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)c2nonc2N)C1 ZINC000049834527 177358008 /nfs/dbraw/zinc/35/80/08/177358008.db2.gz RIGBDFAYRWMGKO-BQBZGAKWSA-N 0 0 224.264 0.770 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(F)nc1 ZINC000158362078 177382754 /nfs/dbraw/zinc/38/27/54/177382754.db2.gz FNGJLQWDERFEGI-POYBYMJQSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccccc1N ZINC000052271596 177386172 /nfs/dbraw/zinc/38/61/72/177386172.db2.gz REJHTTQHIOXTJV-IONNQARKSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1Cc2[nH]c(=O)c(C(N)=O)cc2[C@@H](O)C1 ZINC000072416507 177388326 /nfs/dbraw/zinc/38/83/26/177388326.db2.gz HYXMCPVZLNQWLL-CDUCUWFYSA-N 0 0 222.244 0.090 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cncs1 ZINC000282276369 177393126 /nfs/dbraw/zinc/39/31/26/177393126.db2.gz XNJCQIKXJISNQM-RQJHMYQMSA-N 0 0 239.300 0.540 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccccc1O ZINC000281773151 177394380 /nfs/dbraw/zinc/39/43/80/177394380.db2.gz JAVSAEWWLRJGNX-PSASIEDQSA-N 0 0 248.282 0.789 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NCc1ccon1 ZINC000309120480 177394410 /nfs/dbraw/zinc/39/44/10/177394410.db2.gz NNQRMKVIGCPALA-VXNVDRBHSA-N 0 0 209.249 0.431 10 0 BCAERN C[C@]1(c2ccccc2)OC(=O)C(=O)CC1=O ZINC000100763354 177480037 /nfs/dbraw/zinc/48/00/37/177480037.db2.gz GDKOBJLHXQAZLT-GFCCVEGCSA-N 0 0 218.208 0.987 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000070705987 177549316 /nfs/dbraw/zinc/54/93/16/177549316.db2.gz CJNZANUJRXZFKM-VHSXEESVSA-N 0 0 223.276 0.751 10 0 BCAERN Cc1c(C(=O)NC[C@H]2CCC[C@@H]2O)cnn1C ZINC000089160346 177566775 /nfs/dbraw/zinc/56/67/75/177566775.db2.gz DWDJRIRFLXIVSO-KOLCDFICSA-N 0 0 237.303 0.619 10 0 BCAERN Cc1c(N)cccc1C(=O)N[C@@H](C)C(=O)N(C)C ZINC000036797780 177612170 /nfs/dbraw/zinc/61/21/70/177612170.db2.gz QAKPQGGUUJHFPZ-VIFPVBQESA-N 0 0 249.314 0.784 10 0 BCAERN Cc1c(N)cccc1NC(=O)CS(C)(=O)=O ZINC000038063876 177614080 /nfs/dbraw/zinc/61/40/80/177614080.db2.gz CTQREIIWSJWBGQ-UHFFFAOYSA-N 0 0 242.300 0.560 10 0 BCAERN Cc1c(NC(=O)C[NH3+])cccc1C(=O)[O-] ZINC000037001999 177616962 /nfs/dbraw/zinc/61/69/62/177616962.db2.gz HXCBBODMFPASKX-UHFFFAOYSA-N 0 0 208.217 0.590 10 0 BCAERN C[C@]1(C(=O)NCC2CC(O)C2)CCCO1 ZINC000087230540 322933253 /nfs/dbraw/zinc/93/32/53/322933253.db2.gz XOCQYBVCZSJLOU-NWGYLPEXSA-N 0 0 213.277 0.443 10 0 BCAERN O=C1NC[C@H](CN(CC(F)F)C2CC2)O1 ZINC000496843512 226315530 /nfs/dbraw/zinc/31/55/30/226315530.db2.gz BDHPANQBJYCHQL-SSDOTTSWSA-N 0 0 220.219 0.824 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2C[C@H](C)C[C@H](O)C2)CO1 ZINC000401905410 226362973 /nfs/dbraw/zinc/36/29/73/226362973.db2.gz OCBYJCKYEWZZBI-ZNSHCXBVSA-N 0 0 227.304 0.641 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1CCC(=O)NC1 ZINC000324736371 262795259 /nfs/dbraw/zinc/79/52/59/262795259.db2.gz KPGBQKULVPFKOJ-RKDXNWHRSA-N 0 0 242.319 0.036 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cccnn1 ZINC000527531567 262854406 /nfs/dbraw/zinc/85/44/06/262854406.db2.gz DKCMHQANFDFLSW-BDAKNGLRSA-N 0 0 221.260 0.510 10 0 BCAERN CCN1C(=O)N[C@](CC)(COC)C1=O ZINC000328518480 487701277 /nfs/dbraw/zinc/70/12/77/487701277.db2.gz FVIJCUAXFRLJKW-SECBINFHSA-N 0 0 200.238 0.353 10 0 BCAERN Cc1nn(CC2CC2)c(C)c1S(N)(=O)=O ZINC000088155805 487706932 /nfs/dbraw/zinc/70/69/32/487706932.db2.gz MNQSPHFTDALXQJ-UHFFFAOYSA-N 0 0 229.305 0.557 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@H]1CCC[NH2+][C@H]1C ZINC000384307055 487707432 /nfs/dbraw/zinc/70/74/32/487707432.db2.gz AQMZSTKFCLENCP-VHSXEESVSA-N 0 0 242.319 0.698 10 0 BCAERN C[NH2+][C@@H](C)C(=O)NC[C@H](CC(=O)[O-])CC(C)C ZINC000088273063 487714847 /nfs/dbraw/zinc/71/48/47/487714847.db2.gz FNUQJVSKFODQRI-UWVGGRQHSA-N 0 0 244.335 0.848 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC[C@H](CC(=O)[O-])CC(C)C ZINC000088273062 487715258 /nfs/dbraw/zinc/71/52/58/487715258.db2.gz FNUQJVSKFODQRI-ZJUUUORDSA-N 0 0 244.335 0.848 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384493370 487719870 /nfs/dbraw/zinc/71/98/70/487719870.db2.gz UVEARPCFQHGSKP-AEJSXWLSSA-N 0 0 242.319 0.744 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384493376 487719930 /nfs/dbraw/zinc/71/99/30/487719930.db2.gz UVEARPCFQHGSKP-OPRDCNLKSA-N 0 0 242.319 0.744 10 0 BCAERN O=C(NC[C@@H]1Cc2ccccc21)[C@H]1COCCN1 ZINC000088370005 487722771 /nfs/dbraw/zinc/72/27/71/487722771.db2.gz OKJOXAVEDJZKGA-WCQYABFASA-N 0 0 246.310 0.431 10 0 BCAERN CCN(C[C@H]1CCCO1)C(=O)[C@@H]1COCCN1 ZINC000088371947 487724500 /nfs/dbraw/zinc/72/45/00/487724500.db2.gz ZJOSGXXLFYRVDK-MNOVXSKESA-N 0 0 242.319 0.002 10 0 BCAERN COC[C@@H](C)NCc1nnnn1C(C)C ZINC000393627522 487734217 /nfs/dbraw/zinc/73/42/17/487734217.db2.gz HCUWRXSDMPVOOH-MRVPVSSYSA-N 0 0 213.285 0.379 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000251213853 487751230 /nfs/dbraw/zinc/75/12/30/487751230.db2.gz KTKVRIFOZKGTMW-IVZWLZJFSA-N 0 0 242.319 0.683 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCNC(=O)C[C@H]2C)O1 ZINC000675640753 487758384 /nfs/dbraw/zinc/75/83/84/487758384.db2.gz OVIYMGGJGUXMQF-BBBLOLIVSA-N 0 0 240.303 0.291 10 0 BCAERN NC(=O)[C@H]1CCCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000251517243 487761344 /nfs/dbraw/zinc/76/13/44/487761344.db2.gz WIHFMPIPATVAGX-MMWGEVLESA-N 0 0 236.315 0.756 10 0 BCAERN C[C@H](CO)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000253128371 487762445 /nfs/dbraw/zinc/76/24/45/487762445.db2.gz TWGKYTACXGDLGZ-WCBMZHEXSA-N 0 0 201.266 0.554 10 0 BCAERN Cc1nc(N)nc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)n1 ZINC000631304046 487784997 /nfs/dbraw/zinc/78/49/97/487784997.db2.gz PEOZPIMISILWTA-LPEHRKFASA-N 0 0 249.318 0.359 10 0 BCAERN CC[C@H](COC)NC(=O)[C@@H](C)COC ZINC000151256125 487803208 /nfs/dbraw/zinc/80/32/08/487803208.db2.gz HHVYQGYTKVJFFU-DTWKUNHWSA-N 0 0 203.282 0.810 10 0 BCAERN O=S(=O)(CC1CC1)NCc1cn[nH]c1 ZINC000083140879 487816458 /nfs/dbraw/zinc/81/64/58/487816458.db2.gz PCJVHNXNBNJPPT-UHFFFAOYSA-N 0 0 215.278 0.239 10 0 BCAERN C[C@H](C[N@H+](C)C[C@H]1CCCN1C)C(=O)[O-] ZINC000252583598 487826845 /nfs/dbraw/zinc/82/68/45/487826845.db2.gz YEGNVYDRVVPLKP-NXEZZACHSA-N 0 0 214.309 0.733 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C(F)(F)C(F)F ZINC000757192558 586435777 /nfs/dbraw/zinc/43/57/77/586435777.db2.gz MPPUIMMTNZVVOY-DMTCNVIQSA-N 0 0 215.146 0.807 10 0 BCAERN CCS(=O)(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228790826 640894867 /nfs/dbraw/zinc/89/48/67/640894867.db2.gz MUARMUSWENZSOW-YUMQZZPRSA-N 0 0 235.305 0.077 10 0 BCAERN COCCOCCNC(=O)OC(C)C ZINC000127208900 322960604 /nfs/dbraw/zinc/96/06/04/322960604.db2.gz OZNGEBJHNPKEQG-UHFFFAOYSA-N 0 0 205.254 0.784 10 0 BCAERN O=C(C[C@@H]1CCCCO1)NCC1CC(O)C1 ZINC000087419876 322963862 /nfs/dbraw/zinc/96/38/62/322963862.db2.gz WXZOJCVTNAMRGI-ILDUYXDCSA-N 0 0 227.304 0.833 10 0 BCAERN COC(=O)/C(C)=C\CSC[C@@H](O)CO ZINC000211412191 645837620 /nfs/dbraw/zinc/83/76/20/645837620.db2.gz DBRFDRADXUDNPM-PFPYCLJUSA-N 0 0 220.290 0.192 10 0 BCAERN Cc1cc(C)cc(CNC(=O)[C@@H](N)CC(N)=O)c1 ZINC000083380956 487909699 /nfs/dbraw/zinc/90/96/99/487909699.db2.gz QIJUYPKNJGOGHK-NSHDSACASA-N 0 0 249.314 0.122 10 0 BCAERN O=S(=O)(CC1CC1)N[C@@H]1CCC[C@@H](O)C1 ZINC000676845343 487936289 /nfs/dbraw/zinc/93/62/89/487936289.db2.gz LCOZOJKMDJZKCF-NXEZZACHSA-N 0 0 233.333 0.619 10 0 BCAERN C[C@H](C1CC1)N(C)C(=O)[C@H]1COCCN1 ZINC000083872582 487955162 /nfs/dbraw/zinc/95/51/62/487955162.db2.gz NJUUOWILOKBVMO-PSASIEDQSA-N 0 0 212.293 0.232 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@]1(C)CO ZINC000562701408 323028570 /nfs/dbraw/zinc/02/85/70/323028570.db2.gz JZKUWNFSGPLABG-SCVCMEIPSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H](CO)C(C)(C)C ZINC000393933635 323097582 /nfs/dbraw/zinc/09/75/82/323097582.db2.gz KAMKFRFVABOFQF-BBBLOLIVSA-N 0 0 229.320 0.935 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)c2ncc[nH]2)CCOC1 ZINC000401664326 323106465 /nfs/dbraw/zinc/10/64/65/323106465.db2.gz WHGSWTYNROYPAL-LDYMZIIASA-N 0 0 239.275 0.392 10 0 BCAERN O=C(NCCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110340966 323116477 /nfs/dbraw/zinc/11/64/77/323116477.db2.gz MYYJXAWVASSLGO-NSHDSACASA-N 0 0 232.283 0.481 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCc2ccccc21 ZINC000110342043 323116561 /nfs/dbraw/zinc/11/65/61/323116561.db2.gz YRVNQALBKFYKRS-JTQLQIEISA-N 0 0 230.267 0.712 10 0 BCAERN O=C(NCCCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110342698 323116592 /nfs/dbraw/zinc/11/65/92/323116592.db2.gz ZOZJTAKWWFDSDQ-LBPRGKRZSA-N 0 0 246.310 0.872 10 0 BCAERN C[C@H]1CCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110343171 323116705 /nfs/dbraw/zinc/11/67/05/323116705.db2.gz RIQKENZROLEFNH-IUCAKERBSA-N 0 0 210.277 0.524 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCOc2ccccc21 ZINC000110351732 323116963 /nfs/dbraw/zinc/11/69/63/323116963.db2.gz JXXGSSLQMCVPRZ-SECBINFHSA-N 0 0 246.266 0.548 10 0 BCAERN CN(Cc1cscn1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110356386 323116990 /nfs/dbraw/zinc/11/69/90/323116990.db2.gz XHWOOMWKIVHJCB-ZETCQYMHSA-N 0 0 239.300 0.238 10 0 BCAERN CN(Cc1cscn1)C(=O)[C@H]1CNC(=O)C1 ZINC000110356379 323117034 /nfs/dbraw/zinc/11/70/34/323117034.db2.gz XHWOOMWKIVHJCB-SSDOTTSWSA-N 0 0 239.300 0.238 10 0 BCAERN Cc1cc(CN(C)C(=O)[C@@H]2CNC(=O)C2)no1 ZINC000110359721 323117194 /nfs/dbraw/zinc/11/71/94/323117194.db2.gz DVOUOWBLHLPFLX-QMMMGPOBSA-N 0 0 237.259 0.078 10 0 BCAERN OC[C@H]1CN(Cc2nnsc2Cl)CCO1 ZINC000086831535 323145845 /nfs/dbraw/zinc/14/58/45/323145845.db2.gz KAJJAMPIQOZWQQ-ZCFIWIBFSA-N 0 0 249.723 0.385 10 0 BCAERN COC(=O)C(C)(C)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000161159910 323149500 /nfs/dbraw/zinc/14/95/00/323149500.db2.gz LUQSQXCZBPSNKR-DTWKUNHWSA-N 0 0 243.303 0.727 10 0 BCAERN Cc1ccc(CCNC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000111034086 323155596 /nfs/dbraw/zinc/15/55/96/323155596.db2.gz XOKXZFOBHPBMDV-NSHDSACASA-N 0 0 247.298 0.185 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H](COC)C1CC1 ZINC000152271076 323158283 /nfs/dbraw/zinc/15/82/83/323158283.db2.gz TWLXJAILRUDVNA-PSASIEDQSA-N 0 0 215.293 0.810 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)[C@@H]1C ZINC000116291356 323204197 /nfs/dbraw/zinc/20/41/97/323204197.db2.gz TWFXJCHUBMADHS-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN O=C(NC1(C2CC2)CC1)[C@@H]1CNC(=O)C1 ZINC000532377059 323256388 /nfs/dbraw/zinc/25/63/88/323256388.db2.gz ZIAQAJSWYYXWKU-ZETCQYMHSA-N 0 0 208.261 0.181 10 0 BCAERN O=C(NCCCC1CC1)[C@H]1COCCN1 ZINC000158445787 487957772 /nfs/dbraw/zinc/95/77/72/487957772.db2.gz AQBGDLFLLMRIAA-SNVBAGLBSA-N 0 0 212.293 0.281 10 0 BCAERN O=C(NC(CO)CO)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000119617996 323932255 /nfs/dbraw/zinc/93/22/55/323932255.db2.gz YNKSAUXVARMSMO-VXGBXAGGSA-N 0 0 241.331 0.672 10 0 BCAERN CCc1nc(S(=O)(=O)N(C)C)c[nH]1 ZINC000078697233 323940381 /nfs/dbraw/zinc/94/03/81/323940381.db2.gz UOFKDWHVLGMLPK-UHFFFAOYSA-N 0 0 203.267 0.222 10 0 BCAERN CCOC(=O)Cc1c(C)nc(NC)[nH]c1=O ZINC000260184868 323947948 /nfs/dbraw/zinc/94/79/48/323947948.db2.gz UFLJMHXVJZZEII-UHFFFAOYSA-N 0 0 225.248 0.638 10 0 BCAERN O=S(=O)(C1CC1)N1[C@@H]2CCCO[C@@H]21 ZINC000536951069 323955972 /nfs/dbraw/zinc/95/59/72/323955972.db2.gz NWQQJQVJWMBAHS-WGTSGOJVSA-N 0 0 203.263 0.299 10 0 BCAERN C[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])N1c1cnn(C)c1 ZINC000536952932 323959825 /nfs/dbraw/zinc/95/98/25/323959825.db2.gz GOPBZAJXFFVYHC-SCZZXKLOSA-N 0 0 238.291 0.062 10 0 BCAERN Cn1nccc1[C@H]1CNC(=O)C12CCC2 ZINC000536953820 323961394 /nfs/dbraw/zinc/96/13/94/323961394.db2.gz KPHYIXFJUDYRCL-MRVPVSSYSA-N 0 0 205.261 0.804 10 0 BCAERN CC(F)(F)c1noc(C[C@]2(O)CCOC2)n1 ZINC000536956231 323967086 /nfs/dbraw/zinc/96/70/86/323967086.db2.gz VJFYFMKTMVMUOP-SECBINFHSA-N 0 0 234.202 0.875 10 0 BCAERN COC[C@@](F)(ON)C(=O)OC(C)(C)C ZINC000536959528 323972097 /nfs/dbraw/zinc/97/20/97/323972097.db2.gz KFZNWBTZPSRFPB-MRVPVSSYSA-N 0 0 209.217 0.531 10 0 BCAERN CC(C)c1nnn2c1CCS(=O)(=O)CC2 ZINC000536959499 323972101 /nfs/dbraw/zinc/97/21/01/323972101.db2.gz KVCYNXGTYXYEOP-UHFFFAOYSA-N 0 0 229.305 0.372 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1ncccc1C ZINC000536961183 323974805 /nfs/dbraw/zinc/97/48/05/323974805.db2.gz VPMXOMIJGIEBIA-PSASIEDQSA-N 0 0 224.260 0.314 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCS1 ZINC000122488811 324046466 /nfs/dbraw/zinc/04/64/66/324046466.db2.gz CFJFRQQYSKRZSJ-HTQZYQBOSA-N 0 0 228.317 0.086 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)[nH]n1 ZINC000530090756 324468490 /nfs/dbraw/zinc/46/84/90/324468490.db2.gz ADQZPMRUWZCFOV-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@]1(C)CCCO1 ZINC000124515673 324618300 /nfs/dbraw/zinc/61/83/00/324618300.db2.gz DMAZQWRFILAPLV-MWLCHTKSSA-N 0 0 215.293 0.954 10 0 BCAERN COCCOCCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000067917222 324820411 /nfs/dbraw/zinc/82/04/11/324820411.db2.gz KXSRUXUURZOGSZ-WDEREUQCSA-N 0 0 245.319 0.723 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N(C)[C@@H]1CCOC1 ZINC000129813424 324987039 /nfs/dbraw/zinc/98/70/39/324987039.db2.gz MVUDWTVVXNCYAI-AEJSXWLSSA-N 0 0 228.292 0.594 10 0 BCAERN COCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130657088 325077179 /nfs/dbraw/zinc/07/71/79/325077179.db2.gz NWSJVWSFNHECPO-DTORHVGOSA-N 0 0 201.266 0.659 10 0 BCAERN CCOCC(=O)N1[C@H](C)COC[C@H]1C ZINC000131180535 325124039 /nfs/dbraw/zinc/12/40/39/325124039.db2.gz OOOCOAWYLHAGSQ-RKDXNWHRSA-N 0 0 201.266 0.659 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@]1(C)CO ZINC000544761579 325158866 /nfs/dbraw/zinc/15/88/66/325158866.db2.gz MTSAUZPZGQRCJX-LLVKDONJSA-N 0 0 239.323 0.601 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)Nc1ccc2c(c1)CCO2 ZINC000074356404 325243189 /nfs/dbraw/zinc/24/31/89/325243189.db2.gz MMAAFBGKAIOVRK-SSDOTTSWSA-N 0 0 249.270 0.617 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)N1CCCC1 ZINC000133174417 325275192 /nfs/dbraw/zinc/27/51/92/325275192.db2.gz BUOBRNCVSGYMIR-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)N1CCC(CC(N)=O)CC1 ZINC000076073712 325329544 /nfs/dbraw/zinc/32/95/44/325329544.db2.gz IOBOUDGAGBCCLB-SCZZXKLOSA-N 0 0 239.319 0.692 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H]1CCO[C@@H]1C ZINC000134389226 325356841 /nfs/dbraw/zinc/35/68/41/325356841.db2.gz XJELPDCNIHCFRC-IWSPIJDZSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@H](NC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CCCO1 ZINC000247319201 325589499 /nfs/dbraw/zinc/58/94/99/325589499.db2.gz HVZLEQZRWYYFTE-LNFKQOIKSA-N 0 0 242.319 0.767 10 0 BCAERN C[C@H](C[S@](C)=O)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000248711131 325618180 /nfs/dbraw/zinc/61/81/80/325618180.db2.gz JHSFRKDVMXGYPT-IOOBAMJDSA-N 0 0 247.360 0.779 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CC[C@H]1C ZINC000249147935 325639309 /nfs/dbraw/zinc/63/93/09/325639309.db2.gz GQDUPIMPMDXRSA-KXUCPTDWSA-N 0 0 240.303 0.006 10 0 BCAERN CCC[C@@H](C(=O)N[C@H](C)C(=O)OC)[NH+](C)C ZINC000155063672 326182853 /nfs/dbraw/zinc/18/28/53/326182853.db2.gz ZBVBURFMTRFOEO-BDAKNGLRSA-N 0 0 230.308 0.394 10 0 BCAERN OC[C@H]1COCCN1CCC[C@@H]1CCOC1 ZINC000400583180 487983456 /nfs/dbraw/zinc/98/34/56/487983456.db2.gz UVCVJSVJYPYMMH-NEPJUHHUSA-N 0 0 229.320 0.496 10 0 BCAERN CS[C@@H](C)CC(=O)NC[C@@H]1CN(C)CCO1 ZINC000161677957 487989902 /nfs/dbraw/zinc/98/99/02/487989902.db2.gz NZBCXHFSOOWEHB-VHSXEESVSA-N 0 0 246.376 0.575 10 0 BCAERN CN(C)[C@@H]1CC[N@@H+]([C@H](C(=O)[O-])C2CC2)C1 ZINC000084094815 488003325 /nfs/dbraw/zinc/00/33/25/488003325.db2.gz WUZBKWKFSJPMMF-ZJUUUORDSA-N 0 0 212.293 0.486 10 0 BCAERN CCC[C@H](NC(=O)[C@]1(CC)CCC[NH2+]1)C(=O)[O-] ZINC000215345289 488009163 /nfs/dbraw/zinc/00/91/63/488009163.db2.gz YGWWABCLFMNZQL-CABZTGNLSA-N 0 0 242.319 0.888 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)c1ccccn1 ZINC000074884930 488024558 /nfs/dbraw/zinc/02/45/58/488024558.db2.gz AOMCWWGWMCSFAB-LLVKDONJSA-N 0 0 249.314 0.484 10 0 BCAERN CO[C@@]1(C(=O)N(C)C[C@@H](O)C2CC2)CCOC1 ZINC000682731442 488027552 /nfs/dbraw/zinc/02/75/52/488027552.db2.gz IPZNEFJXTKXDRF-PWSUYJOCSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)C1CC1 ZINC000306953839 533717449 /nfs/dbraw/zinc/71/74/49/533717449.db2.gz NATATMHDMIRDER-JGVFFNPUSA-N 0 0 219.306 0.324 10 0 BCAERN Cc1cnn(CCNC(=O)C2([NH3+])CCCC2)c1 ZINC000235936437 488032171 /nfs/dbraw/zinc/03/21/71/488032171.db2.gz VJLWJJIFEMGHTF-UHFFFAOYSA-N 0 0 236.319 0.579 10 0 BCAERN O=C(c1ncccc1O)N1CCn2ccnc2C1 ZINC000062320373 488066332 /nfs/dbraw/zinc/06/63/32/488066332.db2.gz UOFKAXGOMPJYHR-UHFFFAOYSA-N 0 0 244.254 0.640 10 0 BCAERN Cc1nccc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000397026773 488072566 /nfs/dbraw/zinc/07/25/66/488072566.db2.gz VPISPPRRCBZXGP-CBAPKCEASA-N 0 0 248.286 0.182 10 0 BCAERN CN1CCC[C@@H]1C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000257706586 488085475 /nfs/dbraw/zinc/08/54/75/488085475.db2.gz ZYCJDNALMMEEQF-NXEZZACHSA-N 0 0 244.360 0.583 10 0 BCAERN O=C(CCCCO)NC[C@@H]1CCCC[C@@H]1O ZINC000092175305 488086610 /nfs/dbraw/zinc/08/66/10/488086610.db2.gz YDFJCPJATJTNTL-QWRGUYRKSA-N 0 0 229.320 0.816 10 0 BCAERN COC(=O)c1cnc(Br)c(N)n1 ZINC000258034998 488098086 /nfs/dbraw/zinc/09/80/86/488098086.db2.gz PMFMQOQZIXTHMQ-UHFFFAOYSA-N 0 0 232.037 0.608 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136415501 488102159 /nfs/dbraw/zinc/10/21/59/488102159.db2.gz DRCASZGSFMAZIJ-QXEWZRGKSA-N 0 0 244.335 0.975 10 0 BCAERN CC[C@@]1(NCc2nnnn2C(C)C)CCOC1 ZINC000683041746 488103176 /nfs/dbraw/zinc/10/31/76/488103176.db2.gz CSIJKRAYQJFZMS-LLVKDONJSA-N 0 0 239.323 0.913 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccnnc1 ZINC000677752340 488117740 /nfs/dbraw/zinc/11/77/40/488117740.db2.gz VBRPYXUVMKUDPE-ZJUUUORDSA-N 0 0 221.260 0.510 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000300908568 487548998 /nfs/dbraw/zinc/54/89/98/487548998.db2.gz RJMSPDMWVHHWFA-GXSJLCMTSA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000300908571 487549267 /nfs/dbraw/zinc/54/92/67/487549267.db2.gz RJMSPDMWVHHWFA-ONGXEEELSA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000300910424 487550009 /nfs/dbraw/zinc/55/00/09/487550009.db2.gz RQRPWIKRNNVQDD-NXEZZACHSA-N 0 0 247.360 0.895 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2COCCN2)C[C@H]1C ZINC000086013899 487472341 /nfs/dbraw/zinc/47/23/41/487472341.db2.gz PCTDVIDIARRULK-BBBLOLIVSA-N 0 0 212.293 0.089 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2COCCN2)C[C@H]1C ZINC000086013894 487472436 /nfs/dbraw/zinc/47/24/36/487472436.db2.gz PCTDVIDIARRULK-AEJSXWLSSA-N 0 0 212.293 0.089 10 0 BCAERN COCCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000673908011 487476590 /nfs/dbraw/zinc/47/65/90/487476590.db2.gz WJTMWECMADELAF-BDAKNGLRSA-N 0 0 201.266 0.443 10 0 BCAERN O=C(CCn1ccnc1)N[C@@H]1CCC[C@H](O)C1 ZINC000673908790 487476617 /nfs/dbraw/zinc/47/66/17/487476617.db2.gz QRXTXXXOTWIYPL-MNOVXSKESA-N 0 0 237.303 0.693 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCOC1 ZINC000673908975 487476673 /nfs/dbraw/zinc/47/66/73/487476673.db2.gz QLMVAHXCQDKVHQ-MXWKQRLJSA-N 0 0 227.304 0.833 10 0 BCAERN CC[C@@H]([NH3+])C(=O)NC[C@H](O)C(C)(C)C ZINC000152885105 487515677 /nfs/dbraw/zinc/51/56/77/487515677.db2.gz WPUYJXXLPYVMNX-SFYZADRCSA-N 0 0 202.298 0.247 10 0 BCAERN CN1C[C@@H](CNC(=O)N2CCCC2)CC1=O ZINC000664397108 487520074 /nfs/dbraw/zinc/52/00/74/487520074.db2.gz NUQCQFFEELRTMG-SECBINFHSA-N 0 0 225.292 0.270 10 0 BCAERN C[C@H]1OCC[C@@H]1NS(=O)(=O)C1CC1 ZINC000121413102 487863965 /nfs/dbraw/zinc/86/39/65/487863965.db2.gz HDFJAKPRZQNZCD-SVRRBLITSA-N 0 0 205.279 0.246 10 0 BCAERN C[C@H](O)C1CCN(C(=O)c2ccc(N)nc2)CC1 ZINC000235539793 487980654 /nfs/dbraw/zinc/98/06/54/487980654.db2.gz ZDUMNYXIZYPVCQ-VIFPVBQESA-N 0 0 249.314 0.897 10 0 BCAERN CCOC(=O)[C@@H](C)[C@@]1(C(C)C)NC(=O)NC1=O ZINC000584645626 488022884 /nfs/dbraw/zinc/02/28/84/488022884.db2.gz MVNWTLIMUNKQMU-RDDDGLTNSA-N 0 0 242.275 0.420 10 0 BCAERN CCOC(=O)[C@H](C)[C@@]1(C(C)C)NC(=O)NC1=O ZINC000584645628 488022941 /nfs/dbraw/zinc/02/29/41/488022941.db2.gz MVNWTLIMUNKQMU-WRWORJQWSA-N 0 0 242.275 0.420 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1ncnc2c1ncn2C ZINC000677883135 488146771 /nfs/dbraw/zinc/14/67/71/488146771.db2.gz RBRCVICOUIPWDX-JGVFFNPUSA-N 0 0 233.275 0.953 10 0 BCAERN Cn1cc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000673909031 488177817 /nfs/dbraw/zinc/17/78/17/488177817.db2.gz ZOOFIVMYYVASJB-GHMZBOCLSA-N 0 0 237.303 0.382 10 0 BCAERN CCCNC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000224584849 488207149 /nfs/dbraw/zinc/20/71/49/488207149.db2.gz PEDQEWWVEIOSFF-IUCAKERBSA-N 0 0 200.282 0.999 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)Cn1ccnc1 ZINC000399240862 488229035 /nfs/dbraw/zinc/22/90/35/488229035.db2.gz MIXCRUVPSDOJQR-VHSXEESVSA-N 0 0 223.276 0.255 10 0 BCAERN CC(C)NS(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000679281956 488328586 /nfs/dbraw/zinc/32/85/86/488328586.db2.gz HECGWFKCDSYQCV-BDAKNGLRSA-N 0 0 236.337 0.122 10 0 BCAERN C[C@@H](CO)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000162037047 490137128 /nfs/dbraw/zinc/13/71/28/490137128.db2.gz TWGKYTACXGDLGZ-SCZZXKLOSA-N 0 0 201.266 0.554 10 0 BCAERN O=c1nc(N2CCCCC2)nc2n1CCCN2 ZINC000584658702 490179438 /nfs/dbraw/zinc/17/94/38/490179438.db2.gz IHDGUXLHYSOQAH-UHFFFAOYSA-N 0 0 235.291 0.613 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1[C@H](O)CCC[C@@H]1O ZINC000584645304 490182438 /nfs/dbraw/zinc/18/24/38/490182438.db2.gz AYEZQBOXXZZUJP-BRPSZJMVSA-N 0 0 231.292 0.785 10 0 BCAERN CCCC[C@@H](NC(=O)C1([NH3+])CCC1)C(=O)[O-] ZINC000088050722 490286216 /nfs/dbraw/zinc/28/62/16/490286216.db2.gz AIUIVJKPZMWPRO-MRVPVSSYSA-N 0 0 228.292 0.627 10 0 BCAERN CCc1nnc(CN(C)C[C@@H](O)C2CC2)n1C ZINC000304788671 490386803 /nfs/dbraw/zinc/38/68/03/490386803.db2.gz QIQWJFKSLDPPAC-SNVBAGLBSA-N 0 0 238.335 0.580 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(C)(C)CO)O1 ZINC000119892787 490390748 /nfs/dbraw/zinc/39/07/48/490390748.db2.gz LKKYCDNOSLQNAO-RKDXNWHRSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cc(C(=O)N2CC[C@@H](CCO)C2)c(C)nn1 ZINC000127922816 490566697 /nfs/dbraw/zinc/56/66/97/490566697.db2.gz HLOIEMBYONTWFW-NSHDSACASA-N 0 0 249.314 0.938 10 0 BCAERN Cc1cc(=O)[nH]cc1C(=O)N[C@@H]1C[C@@H]1C ZINC000128213425 490575216 /nfs/dbraw/zinc/57/52/16/490575216.db2.gz CAZGIGOKUSIXDT-IONNQARKSA-N 0 0 206.245 0.822 10 0 BCAERN CO[C@@]1(C(=O)N2CC=CCC2)CCOC1 ZINC000401857371 490588283 /nfs/dbraw/zinc/58/82/83/490588283.db2.gz ORUMEFBIHAOCBM-NSHDSACASA-N 0 0 211.261 0.580 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)N(C)C)CC2 ZINC000220571114 490613146 /nfs/dbraw/zinc/61/31/46/490613146.db2.gz TYOGIRZERFHAGB-MRVPVSSYSA-N 0 0 207.277 0.911 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@@H]1CCC[C@@H](O)C1 ZINC000228740001 491111642 /nfs/dbraw/zinc/11/16/42/491111642.db2.gz OWSGPQZVOFLYFJ-OPRDCNLKSA-N 0 0 228.292 0.378 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1cc[nH]c(=O)c1 ZINC000230173322 491127927 /nfs/dbraw/zinc/12/79/27/491127927.db2.gz XLULWGRNVAOAAK-JTQLQIEISA-N 0 0 236.271 0.674 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)c1cnn(C)c1N ZINC000230698832 491130603 /nfs/dbraw/zinc/13/06/03/491130603.db2.gz YDNJWSOVWKBKJW-APPZFPTMSA-N 0 0 222.292 0.921 10 0 BCAERN COCC[C@@H](O)c1nc(C(=O)OC)cs1 ZINC000757127476 582502707 /nfs/dbraw/zinc/50/27/07/582502707.db2.gz IPWHLOYTBQTBKI-SSDOTTSWSA-N 0 0 231.273 1.000 10 0 BCAERN CC(C)(C)OC[C@@H]1NC(=S)N(CCF)C1=O ZINC000757133792 582510574 /nfs/dbraw/zinc/51/05/74/582510574.db2.gz USQKRIZUVORLSM-ZETCQYMHSA-N 0 0 248.323 0.856 10 0 BCAERN O=S(=O)(c1nnc(C2CC2)o1)C(F)F ZINC000757135041 582513673 /nfs/dbraw/zinc/51/36/73/582513673.db2.gz BTDZVMVXFDEXAZ-UHFFFAOYSA-N 0 0 224.188 0.943 10 0 BCAERN CC[C@@H]1CCN[C@]2(CCS(=O)(=O)C2)O1 ZINC000757138677 582518564 /nfs/dbraw/zinc/51/85/64/582518564.db2.gz DACADCVRJLNHIC-RKDXNWHRSA-N 0 0 219.306 0.290 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ncc(Cl)cc1N ZINC000757140147 582520159 /nfs/dbraw/zinc/52/01/59/582520159.db2.gz ASTOCMDGKCDKNF-ZETCQYMHSA-N 0 0 226.667 0.381 10 0 BCAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])O[C@]12CCOC2 ZINC000757139809 582520567 /nfs/dbraw/zinc/52/05/67/582520567.db2.gz HMEJYVXSHXWOCN-XCBNKYQSSA-N 0 0 215.249 0.202 10 0 BCAERN Cc1cnc(N2CC[C@@H]2C(N)=O)c(N)c1 ZINC000757147577 582531899 /nfs/dbraw/zinc/53/18/99/582531899.db2.gz QLADUKWXNXUPIO-MRVPVSSYSA-N 0 0 206.249 0.036 10 0 BCAERN Cc1c(N)cccc1N1CC[C@@H]1C(N)=O ZINC000757148415 582532696 /nfs/dbraw/zinc/53/26/96/582532696.db2.gz SKCCWCDIARRDRA-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN [NH3+]C[C@H]1CCN1c1nc[n-]c(=O)c1Cl ZINC000757151886 582536265 /nfs/dbraw/zinc/53/62/65/582536265.db2.gz XUFPPKUISOQCMS-RXMQYKEDSA-N 0 0 214.656 0.373 10 0 BCAERN [NH3+][C@H](CS(=O)(=O)N1CCC1)c1ccncc1 ZINC000757153644 582538056 /nfs/dbraw/zinc/53/80/56/582538056.db2.gz PGPAAEFBVMLTED-SNVBAGLBSA-N 0 0 241.316 0.117 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ncccc1F ZINC000757188697 582555739 /nfs/dbraw/zinc/55/57/39/582555739.db2.gz KJKMMKQDBPIEIU-RQJHMYQMSA-N 0 0 210.208 0.608 10 0 BCAERN CCCc1nnsc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193910 582557432 /nfs/dbraw/zinc/55/74/32/582557432.db2.gz URZRWDKZHQXJGB-BQBZGAKWSA-N 0 0 241.316 0.878 10 0 BCAERN OCCCc1cnn2c1NC[C@@H](CCO)C2 ZINC000236503188 582656858 /nfs/dbraw/zinc/65/68/58/582656858.db2.gz FZAUWIHFGHPXAY-SECBINFHSA-N 0 0 225.292 0.232 10 0 BCAERN CCOC(=O)CCCCSC[C@H](O)CO ZINC000177409578 535629814 /nfs/dbraw/zinc/62/98/14/535629814.db2.gz KXGSZNCOPWIRQD-SECBINFHSA-N 0 0 236.333 0.806 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@H]1CCOC1 ZINC000379776639 582683455 /nfs/dbraw/zinc/68/34/55/582683455.db2.gz DGCAGRKMUSJBHX-SECBINFHSA-N 0 0 208.261 0.775 10 0 BCAERN Nc1cn(C[C@H]2CCCS2)c(=O)[nH]c1=O ZINC000258008554 582688399 /nfs/dbraw/zinc/68/83/99/582688399.db2.gz XNTHIFYLKNFVTQ-ZCFIWIBFSA-N 0 0 227.289 0.427 10 0 BCAERN C[C@H]1C[C@H](C(=O)N2C[C@H](C)C[C@H](O)C2)CO1 ZINC000401905385 534109075 /nfs/dbraw/zinc/10/90/75/534109075.db2.gz OCBYJCKYEWZZBI-RCWTZXSCSA-N 0 0 227.304 0.641 10 0 BCAERN Cc1nn(CC2(CO)COC2)c(C)c1N ZINC000384590948 582749640 /nfs/dbraw/zinc/74/96/40/582749640.db2.gz PICPBJTWBPHTSQ-UHFFFAOYSA-N 0 0 211.265 0.091 10 0 BCAERN Nc1nn2c(nnc2[C@H]2CCCO2)s1 ZINC000036153660 518197906 /nfs/dbraw/zinc/19/79/06/518197906.db2.gz KFZXKMMVZOQMMN-SCSAIBSYSA-N 0 0 211.250 0.620 10 0 BCAERN COC(=O)NCCCC(=O)N[C@H]1C[C@@H]1C ZINC000107589918 582779673 /nfs/dbraw/zinc/77/96/73/582779673.db2.gz KXRJGVODKDMIAZ-YUMQZZPRSA-N 0 0 214.265 0.647 10 0 BCAERN CCOC(=O)[C@@H](N)C[C@H](OC)C1CC1 ZINC000334163791 521073887 /nfs/dbraw/zinc/07/38/87/521073887.db2.gz FSKNFQWURWQYQF-IUCAKERBSA-N 0 0 201.266 0.692 10 0 BCAERN CC(C)(C)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091783387 534564985 /nfs/dbraw/zinc/56/49/85/534564985.db2.gz NUGUQVLARPIVMO-MRVPVSSYSA-N 0 0 228.292 0.135 10 0 BCAERN CCc1noc(NCCN2CCOCC2)n1 ZINC000057353932 522902802 /nfs/dbraw/zinc/90/28/02/522902802.db2.gz PKQMDCNRKQMPPK-UHFFFAOYSA-N 0 0 226.280 0.376 10 0 BCAERN CC(C)(C)NC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240177 534713189 /nfs/dbraw/zinc/71/31/89/534713189.db2.gz UGRFKUWGEDOMGY-ZETCQYMHSA-N 0 0 222.292 0.824 10 0 BCAERN CCc1cc(=O)n2nc(N3CCCCC3)[nH]c2n1 ZINC000229011274 523740770 /nfs/dbraw/zinc/74/07/70/523740770.db2.gz OCEHCWHKRULTCT-UHFFFAOYSA-N 0 0 247.302 0.970 10 0 BCAERN Cc1cc(C)cc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013464 524414917 /nfs/dbraw/zinc/41/49/17/524414917.db2.gz NVYWURDPDVMJAZ-ZJUUUORDSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013202 524569112 /nfs/dbraw/zinc/56/91/12/524569112.db2.gz ZUFBFCDLEGSKPC-RKDXNWHRSA-N 0 0 230.227 0.576 10 0 BCAERN CC[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436758 582878784 /nfs/dbraw/zinc/87/87/84/582878784.db2.gz MTEZUYYCFPYCMQ-SSDOTTSWSA-N 0 0 217.656 0.599 10 0 BCAERN C[NH2+][C@](C)(CCn1cc(C)cn1)C(=O)[O-] ZINC000045436427 582878797 /nfs/dbraw/zinc/87/87/97/582878797.db2.gz XDPZEYLXMSSCJW-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN COC(=O)[C@@H](N)Cn1ccnc1C(C)C ZINC000045430427 582878260 /nfs/dbraw/zinc/87/82/60/582878260.db2.gz PGVCOQRAQKHFND-QMMMGPOBSA-N 0 0 211.265 0.507 10 0 BCAERN C[NH2+][C@H](Cn1ccnc1C(C)C)C(=O)[O-] ZINC000045430400 582878421 /nfs/dbraw/zinc/87/84/21/582878421.db2.gz MFSBFJCQWFYFAW-MRVPVSSYSA-N 0 0 211.265 0.679 10 0 BCAERN CC(C)[NH2+][C@@](C)(Cn1cccn1)C(=O)[O-] ZINC000045435315 582879077 /nfs/dbraw/zinc/87/90/77/582879077.db2.gz AKRYEOREDFPLPK-JTQLQIEISA-N 0 0 211.265 0.724 10 0 BCAERN COC(=O)[C@H](Cn1cccn1)NC(C)C ZINC000045434963 582879240 /nfs/dbraw/zinc/87/92/40/582879240.db2.gz VQEYEOOOWNSYPM-VIFPVBQESA-N 0 0 211.265 0.423 10 0 BCAERN C[NH2+][C@@](C)(CCn1ccnc1C)C(=O)[O-] ZINC000045433046 582879578 /nfs/dbraw/zinc/87/95/78/582879578.db2.gz WIYGWIXTBHSQQM-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1F ZINC000229014932 524986956 /nfs/dbraw/zinc/98/69/56/524986956.db2.gz QMIRUVQUNCXJIU-BDAKNGLRSA-N 0 0 248.217 0.715 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1C ZINC000229013354 524987792 /nfs/dbraw/zinc/98/77/92/524987792.db2.gz IRHCLRLZKUZPRK-ZJUUUORDSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1F ZINC000229014948 524987975 /nfs/dbraw/zinc/98/79/75/524987975.db2.gz QMIRUVQUNCXJIU-IUCAKERBSA-N 0 0 248.217 0.715 10 0 BCAERN CS(=O)(=O)Nc1cccc(F)c1N ZINC000390823691 525224030 /nfs/dbraw/zinc/22/40/30/525224030.db2.gz DPPMRHXYRQKTGY-UHFFFAOYSA-N 0 0 204.226 0.779 10 0 BCAERN Cc1cc(O)cc(=O)n1Cc1cnccn1 ZINC000095098064 525336114 /nfs/dbraw/zinc/33/61/14/525336114.db2.gz LMWWHWDZQPUEON-UHFFFAOYSA-N 0 0 217.228 0.701 10 0 BCAERN CC(=O)c1ccccc1N1CCNC(=O)C1 ZINC000019871135 534916360 /nfs/dbraw/zinc/91/63/60/534916360.db2.gz IWVOZHLIVFHBNQ-UHFFFAOYSA-N 0 0 218.256 0.825 10 0 BCAERN O=C(c1cc2n(n1)CCCNC2=O)N1CCCC1 ZINC000143393420 526643394 /nfs/dbraw/zinc/64/33/94/526643394.db2.gz AWPQMQFVBNOPEF-UHFFFAOYSA-N 0 0 248.286 0.253 10 0 BCAERN CN(Cc1cc[nH]n1)C(=O)[C@H]1CC(F)(F)CN1 ZINC000263118067 536462398 /nfs/dbraw/zinc/46/23/98/536462398.db2.gz ASQBRKNBNLXPNU-MRVPVSSYSA-N 0 0 244.245 0.365 10 0 BCAERN NC(=O)c1nc([C@@H](N)c2ccc(F)cc2)no1 ZINC000095532881 527102992 /nfs/dbraw/zinc/10/29/92/527102992.db2.gz KZWRJKWTCHCIPM-ZETCQYMHSA-N 0 0 236.206 0.356 10 0 BCAERN CCOC(=O)[C@@H]1CNC(=O)N[C@@H]1C(F)(F)F ZINC000504431612 527888864 /nfs/dbraw/zinc/88/88/64/527888864.db2.gz QYTWUUSJRPSPPX-UHNVWZDZSA-N 0 0 240.181 0.409 10 0 BCAERN Cn1nnc([C@H]2NCCc3ccoc32)n1 ZINC000701404598 582916020 /nfs/dbraw/zinc/91/60/20/582916020.db2.gz XUELERLWKVFDAD-ZETCQYMHSA-N 0 0 205.221 0.038 10 0 BCAERN CCOCCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401910680 528593136 /nfs/dbraw/zinc/59/31/36/528593136.db2.gz QCYFDTUZVJAMFD-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)n1nnnc1CN[C@@]1(C)CCO[C@H]1C ZINC000494222776 528701773 /nfs/dbraw/zinc/70/17/73/528701773.db2.gz IDGMGIKVPXGSNT-ONGXEEELSA-N 0 0 239.323 0.911 10 0 BCAERN CCOC(=O)NCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000172724650 529034138 /nfs/dbraw/zinc/03/41/38/529034138.db2.gz HKLFJJAWIFVHJE-IUCAKERBSA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)NC[C@]1(C)OCC(C)(C)N1O ZINC000504685702 529083400 /nfs/dbraw/zinc/08/34/00/529083400.db2.gz JRIMARHZBIVIQX-JTQLQIEISA-N 0 0 231.272 0.905 10 0 BCAERN CCCCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093230 534934052 /nfs/dbraw/zinc/93/40/52/534934052.db2.gz LLPCVZDCLNFWQC-SECBINFHSA-N 0 0 201.266 0.396 10 0 BCAERN CC(C)N(C[C@H](O)CO)CC(F)(F)F ZINC000169031994 535083066 /nfs/dbraw/zinc/08/30/66/535083066.db2.gz ZGGMWWWKBGGNMF-ZETCQYMHSA-N 0 0 215.215 0.612 10 0 BCAERN CC1(CNC(=O)[C@H]2CNC(=O)C2)CCOCC1 ZINC000227817304 535148764 /nfs/dbraw/zinc/14/87/64/535148764.db2.gz OVFKJKOKJFOYPK-SECBINFHSA-N 0 0 240.303 0.055 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCCN(C(N)=O)C1 ZINC000055174737 535164625 /nfs/dbraw/zinc/16/46/25/535164625.db2.gz SSYJKZCGPUNXIX-ZJUUUORDSA-N 0 0 241.335 0.938 10 0 BCAERN CCC1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000083872872 535326049 /nfs/dbraw/zinc/32/60/49/535326049.db2.gz DWNCKHRNGZNKBI-LLVKDONJSA-N 0 0 226.320 0.623 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)N1CCC[C@H]1C ZINC000185122727 535372157 /nfs/dbraw/zinc/37/21/57/535372157.db2.gz RLWZGBIYDMCYMU-SECBINFHSA-N 0 0 248.348 0.530 10 0 BCAERN CCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 ZINC000044577638 535393294 /nfs/dbraw/zinc/39/32/94/535393294.db2.gz DZBUQMLHCPWGIX-SNVBAGLBSA-N 0 0 234.303 0.829 10 0 BCAERN CCN(CC)C(=O)[C@H](C)SC[C@H](O)CO ZINC000086660369 535465006 /nfs/dbraw/zinc/46/50/06/535465006.db2.gz IFRZMYCIHCBXSO-DTWKUNHWSA-N 0 0 235.349 0.330 10 0 BCAERN CCOC(CN1CCCNC(=O)[C@H]1C)OCC ZINC000189292358 535735856 /nfs/dbraw/zinc/73/58/56/535735856.db2.gz FJUUXOYLCRKFQH-SNVBAGLBSA-N 0 0 244.335 0.596 10 0 BCAERN CC[C@@H]1COCCN1Cc1noc(CN)n1 ZINC000261535508 535835892 /nfs/dbraw/zinc/83/58/92/535835892.db2.gz ZZHOKJAGOYPMMM-MRVPVSSYSA-N 0 0 226.280 0.139 10 0 BCAERN CC[C@@H]1CO[C@H](C)CN1Cc1noc(CN)n1 ZINC000261542200 535853814 /nfs/dbraw/zinc/85/38/14/535853814.db2.gz NRWNMUOSCDFULB-RKDXNWHRSA-N 0 0 240.307 0.528 10 0 BCAERN Nc1[nH+]ccn1CCCCS(=O)(=O)[O-] ZINC000702631489 582926617 /nfs/dbraw/zinc/92/66/17/582926617.db2.gz ZOSUWCKBVKMXLD-UHFFFAOYSA-N 0 0 219.266 0.133 10 0 BCAERN CNC(=O)[C@H](NC(=O)CC(F)(F)F)C(C)C ZINC000178714307 536378586 /nfs/dbraw/zinc/37/85/86/536378586.db2.gz CMVLLVQUUSKSFI-SSDOTTSWSA-N 0 0 240.225 0.826 10 0 BCAERN CN(CCO)S(=O)(=O)CCCC(F)(F)F ZINC000213733001 536392316 /nfs/dbraw/zinc/39/23/16/536392316.db2.gz CAZLHOJVYNNZQK-UHFFFAOYSA-N 0 0 249.254 0.583 10 0 BCAERN COc1ccc(N2C(=O)[C@H](O)[C@H]2C)cc1 ZINC000215639332 536664515 /nfs/dbraw/zinc/66/45/15/536664515.db2.gz LHBVDQCWHBYIAJ-GMSGAONNSA-N 0 0 207.229 0.791 10 0 BCAERN CN[C@@H](Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704554 537881724 /nfs/dbraw/zinc/88/17/24/537881724.db2.gz KNMSEBPTJQKRST-QMMMGPOBSA-N 0 0 231.683 0.606 10 0 BCAERN Cc1nn(CC[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000070704339 537881463 /nfs/dbraw/zinc/88/14/63/537881463.db2.gz NZZWCFOGEZVQCH-SSDOTTSWSA-N 0 0 217.656 0.647 10 0 BCAERN COC(=O)c1cnc(N2CCCC2)[nH]c1=O ZINC000026444163 537886147 /nfs/dbraw/zinc/88/61/47/537886147.db2.gz UBOABZFCDQYVSF-UHFFFAOYSA-N 0 0 223.232 0.157 10 0 BCAERN C[C@@H](O)CCCCn1cc(S(C)(=O)=O)cn1 ZINC000725252660 538035483 /nfs/dbraw/zinc/03/54/83/538035483.db2.gz UIDHPXSCNKIPFU-SECBINFHSA-N 0 0 246.332 0.838 10 0 BCAERN Cn1nccc1-c1c(N)nnn1[C@@H]1CCCOC1 ZINC000725256905 538059982 /nfs/dbraw/zinc/05/99/82/538059982.db2.gz CXJSXZMRBJYYOS-MRVPVSSYSA-N 0 0 248.290 0.612 10 0 BCAERN CC(C)Cn1nnc(N)c1-c1ccnn1C ZINC000725257397 538064017 /nfs/dbraw/zinc/06/40/17/538064017.db2.gz NNOYNTKPVPARIS-UHFFFAOYSA-N 0 0 220.280 0.917 10 0 BCAERN CCOC(=O)CCn1cc(S(C)(=O)=O)cn1 ZINC000725250848 538028006 /nfs/dbraw/zinc/02/80/06/538028006.db2.gz OCEDSSCCZYFKOM-UHFFFAOYSA-N 0 0 246.288 0.240 10 0 BCAERN Cc1cncc(CCn2ncc(N)n2)n1 ZINC000725250723 538028080 /nfs/dbraw/zinc/02/80/80/538028080.db2.gz PTGOHNHXTBRYGM-UHFFFAOYSA-N 0 0 204.237 0.201 10 0 BCAERN COC[C@@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257065 538061390 /nfs/dbraw/zinc/06/13/90/538061390.db2.gz GGNKIQUIWWFNCL-SSDOTTSWSA-N 0 0 236.279 0.468 10 0 BCAERN CO[C@@H](C)C(O)=CC(=O)C(C)(C)OC ZINC000725257220 538061203 /nfs/dbraw/zinc/06/12/03/538061203.db2.gz KHGPLISNSBFPHZ-ZETCQYMHSA-N 0 0 202.250 0.975 10 0 BCAERN CO[C@H](C)C(O)=CC(=O)C(C)(C)OC ZINC000725257219 538061848 /nfs/dbraw/zinc/06/18/48/538061848.db2.gz KHGPLISNSBFPHZ-SSDOTTSWSA-N 0 0 202.250 0.975 10 0 BCAERN CCOC(=O)C(O)=CC(=O)[C@H](C)OC ZINC000725257452 538063090 /nfs/dbraw/zinc/06/30/90/538063090.db2.gz QFDUTBJAPZXQRV-LURJTMIESA-N 0 0 202.206 0.113 10 0 BCAERN CCOCCn1nnc(N)c1-c1ccnn1C ZINC000725257525 538066311 /nfs/dbraw/zinc/06/63/11/538066311.db2.gz PSVSBFRPORXKQB-UHFFFAOYSA-N 0 0 236.279 0.297 10 0 BCAERN CC[C@H]1C[C@@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000723051087 566280836 /nfs/dbraw/zinc/28/08/36/566280836.db2.gz GRBCFKYEQCMKIO-NKWVEPMBSA-N 0 0 209.249 0.577 10 0 BCAERN CC(C)c1nn2cccnc2c1S(N)(=O)=O ZINC000725259449 566306116 /nfs/dbraw/zinc/30/61/16/566306116.db2.gz YHKYGHGCKSJSRQ-UHFFFAOYSA-N 0 0 240.288 0.500 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@H]12 ZINC000725263389 566308565 /nfs/dbraw/zinc/30/85/65/566308565.db2.gz XRTBISMGDSCUAW-QCLAVDOMSA-N 0 0 240.303 0.164 10 0 BCAERN CCN1CCN(Cc2nn(C)cc2C=O)CC1 ZINC000675054213 566416530 /nfs/dbraw/zinc/41/65/30/566416530.db2.gz OOADMFQXZAIXAD-UHFFFAOYSA-N 0 0 236.319 0.370 10 0 BCAERN CCC[C@@H]1COC[C@H]1S(=O)(=O)NC ZINC000669376049 566422063 /nfs/dbraw/zinc/42/20/63/566422063.db2.gz CWNNWBRGGMTWJO-HTQZYQBOSA-N 0 0 207.295 0.351 10 0 BCAERN CC[C@@H]1C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375962 566422225 /nfs/dbraw/zinc/42/22/25/566422225.db2.gz ZWVDXSHSQMTTCF-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@H]1CO[C@@H](C(C)C)C1 ZINC000669376109 566423279 /nfs/dbraw/zinc/42/32/79/566423279.db2.gz FZDSVHMNELBAEH-HTQZYQBOSA-N 0 0 207.295 0.349 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@@]2(CO[C@@H](C)C2)N1 ZINC000669381131 566424548 /nfs/dbraw/zinc/42/45/48/566424548.db2.gz YUDLCAZDPNUXNE-NRPADANISA-N 0 0 215.249 0.043 10 0 BCAERN Cc1nc(C)c(Cn2cc(CO)nn2)o1 ZINC000669381221 566425611 /nfs/dbraw/zinc/42/56/11/566425611.db2.gz CAKIPQGPKOTEOW-UHFFFAOYSA-N 0 0 208.221 0.424 10 0 BCAERN CC(C)[NH+]1CCC(CC(=O)[O-])(ON)CC1 ZINC000669384980 566427644 /nfs/dbraw/zinc/42/76/44/566427644.db2.gz QTNLHIYKKABAHV-UHFFFAOYSA-N 0 0 216.281 0.594 10 0 BCAERN CC[C@@H]1C[C@@]2(CCO1)O[C@@H]2C(=O)OC ZINC000227520298 566466676 /nfs/dbraw/zinc/46/66/76/566466676.db2.gz AGLGJUPMPWBZAN-NQMVMOMDSA-N 0 0 200.234 0.886 10 0 BCAERN Nc1cn(Cc2ccccn2)ccc1=O ZINC000133138984 566456183 /nfs/dbraw/zinc/45/61/83/566456183.db2.gz KCHGLXRAYOHXCP-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN Clc1ccc2c(c1)nnc1nnnn12 ZINC000001038968 560180276 /nfs/dbraw/zinc/18/02/76/560180276.db2.gz MFYMBIZGFDNLPT-UHFFFAOYSA-N 0 0 206.596 0.721 10 0 in-vitro BCAERN [NH3+][C@@H](CCCCCC(=O)[C@@H]1CO1)C(=O)[O-] ZINC000001532437 560181838 /nfs/dbraw/zinc/18/18/38/560181838.db2.gz PFDHVDFPTKSEKN-CBAPKCEASA-N 0 0 215.249 0.317 10 0 in-vitro BCAERN C[NH2+][C@@H](Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000013346578 560214707 /nfs/dbraw/zinc/21/47/07/560214707.db2.gz QKRKFUDFXFNQML-NSHDSACASA-N 0 0 222.288 0.968 10 0 in-vitro BCAERN O=C1CC[C@]2(CO[C@@]3(CCC(=O)O3)CO2)O1 ZINC000014765076 560225977 /nfs/dbraw/zinc/22/59/77/560225977.db2.gz QMZLOTGXGVKFKV-NXEZZACHSA-N 0 0 228.200 0.100 10 0 biogenic,in-vitro BCAERN CSCC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004556856 571687057 /nfs/dbraw/zinc/68/70/57/571687057.db2.gz DZMGFGQBRYWJOR-SFYZADRCSA-N 0 0 246.332 0.142 10 0 endogenous,in-man BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000050027833 571769189 /nfs/dbraw/zinc/76/91/89/571769189.db2.gz BCVIOZZGJNOEQS-AXTSPUMRSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000040472550 574414794 /nfs/dbraw/zinc/41/47/94/574414794.db2.gz BCVIOZZGJNOEQS-QCLAVDOMSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000040490822 574414822 /nfs/dbraw/zinc/41/48/22/574414822.db2.gz BCVIOZZGJNOEQS-JLIMGVALSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN COC[C@H](C)C(=O)NCC[S@](=O)C(C)(C)C ZINC000112299072 588789622 /nfs/dbraw/zinc/78/96/22/588789622.db2.gz SOQXBWXLOSHPQO-XXFAHNHDSA-N 0 0 249.376 0.932 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)NC[C@H](C)C2 ZINC000234586326 582460596 /nfs/dbraw/zinc/46/05/96/582460596.db2.gz NAYLNLYWVZBWED-LURJTMIESA-N 0 0 244.320 0.390 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]1(C)[C@@H]1CCOC1 ZINC000234597006 582460982 /nfs/dbraw/zinc/46/09/82/582460982.db2.gz GAFOPAVVXWVDSW-VDAHYXPESA-N 0 0 220.652 0.920 10 0 BCAERN CCC(C)(C)Cn1cc(N)c(=O)[nH]c1=O ZINC000713218442 582468245 /nfs/dbraw/zinc/46/82/45/582468245.db2.gz AHVDRARBAGLWRW-UHFFFAOYSA-N 0 0 211.265 0.967 10 0 BCAERN CCOC1=N[C@H](COC)C(OCC)=NC1 ZINC000757126574 582501736 /nfs/dbraw/zinc/50/17/36/582501736.db2.gz ICLVPSKKFPBREV-MRVPVSSYSA-N 0 0 214.265 0.885 10 0 BCAERN COC[C@H](O)c1nc(C)c(C=O)s1 ZINC000757131652 582505476 /nfs/dbraw/zinc/50/54/76/582505476.db2.gz SILTULILTYNHDB-LURJTMIESA-N 0 0 201.247 0.944 10 0 BCAERN C[C@@H](CCCO)NC(=S)NCCF ZINC000757132819 582508662 /nfs/dbraw/zinc/50/86/62/582508662.db2.gz QWOFBWCNLYGYQE-ZETCQYMHSA-N 0 0 208.302 0.581 10 0 BCAERN C[C@@H]1C[C@H]1Nc1cnn(CCOCCO)c1 ZINC000757137123 582516199 /nfs/dbraw/zinc/51/61/99/582516199.db2.gz WTVHVWPYJHTWDU-MWLCHTKSSA-N 0 0 225.292 0.712 10 0 BCAERN CCC1(CC)COC[C@@H](CS(N)(=O)=O)O1 ZINC000757137992 582516501 /nfs/dbraw/zinc/51/65/01/582516501.db2.gz PXOKHPXAIJKDTO-QMMMGPOBSA-N 0 0 237.321 0.249 10 0 BCAERN OCCOCCn1cc(NCCF)cn1 ZINC000757137315 582516517 /nfs/dbraw/zinc/51/65/17/582516517.db2.gz ZCRRHCZDJLTPRU-UHFFFAOYSA-N 0 0 217.244 0.273 10 0 BCAERN C[C@H](O)CCNc1cnn(CCOCCO)c1 ZINC000757137130 582516751 /nfs/dbraw/zinc/51/67/51/582516751.db2.gz XHTZXPZXLQQPPD-JTQLQIEISA-N 0 0 243.307 0.075 10 0 BCAERN Cc1cnc(Cl)nc1N1CC[C@@H]1C(N)=O ZINC000757143440 582523643 /nfs/dbraw/zinc/52/36/43/582523643.db2.gz HICCAVJXRXKGFY-ZCFIWIBFSA-N 0 0 226.667 0.502 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccccc1N ZINC000757143578 582523854 /nfs/dbraw/zinc/52/38/54/582523854.db2.gz HHGOYUBWRBEMDH-SNVBAGLBSA-N 0 0 205.261 0.328 10 0 BCAERN O=C([O-])[C@@H]1[NH2+]CC2(CC2)C2(CCOCC2)O1 ZINC000757145334 582527423 /nfs/dbraw/zinc/52/74/23/582527423.db2.gz OONRTUSOULHQIU-MRVPVSSYSA-N 0 0 227.260 0.346 10 0 BCAERN CC1(C)CNC2(COC2)O[C@@]12CCCOC2 ZINC000757146875 582530614 /nfs/dbraw/zinc/53/06/14/582530614.db2.gz RJOCBWCBSNERMV-LLVKDONJSA-N 0 0 227.304 0.908 10 0 BCAERN C1OCC12CCO[C@@]1(CCCOCC1)N2 ZINC000757148688 582532272 /nfs/dbraw/zinc/53/22/72/582532272.db2.gz NVRIZGLTYDVTTH-LLVKDONJSA-N 0 0 213.277 0.662 10 0 BCAERN CC(C)[C@@H]([NH3+])CS(=O)(=O)N1CCCCC1 ZINC000757153717 582538218 /nfs/dbraw/zinc/53/82/18/582538218.db2.gz QPIWYZSKCPQDST-JTQLQIEISA-N 0 0 234.365 0.785 10 0 BCAERN CC(C)[C@H]([NH3+])CS(=O)(=O)N1CCCC1 ZINC000757153704 582538436 /nfs/dbraw/zinc/53/84/36/582538436.db2.gz QJUNEHDLEVQVBP-SECBINFHSA-N 0 0 220.338 0.395 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccnc(Cl)c1 ZINC000757155883 582539716 /nfs/dbraw/zinc/53/97/16/582539716.db2.gz ISXFDZHQEYNBOF-MRVPVSSYSA-N 0 0 225.679 0.795 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1nnc(Cl)s1 ZINC000757158226 582540577 /nfs/dbraw/zinc/54/05/77/582540577.db2.gz OWGDQNWTKOVDEG-SCSAIBSYSA-N 0 0 232.696 0.251 10 0 BCAERN NC(=O)c1ccn(-c2cccnc2C=O)n1 ZINC000757164269 582545864 /nfs/dbraw/zinc/54/58/64/582545864.db2.gz YSKXEVIZDMNNPR-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN C[C@H]1[NH2+]CCC[C@@H]1c1n[nH]cc1C(=O)[O-] ZINC000757170450 582550552 /nfs/dbraw/zinc/55/05/52/582550552.db2.gz FXPHSYSZJZIFIU-RQJHMYQMSA-N 0 0 209.249 0.963 10 0 BCAERN O=C([O-])c1c2n(nc1C(F)(F)F)CC[NH2+]C2 ZINC000757172302 582551509 /nfs/dbraw/zinc/55/15/09/582551509.db2.gz KMAFRJRHCHIJKQ-UHFFFAOYSA-N 0 0 235.165 0.703 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc(=O)[nH]1 ZINC000757189757 582556079 /nfs/dbraw/zinc/55/60/79/582556079.db2.gz HPOUUHYWXMLHSC-NKWVEPMBSA-N 0 0 208.217 0.175 10 0 BCAERN CCc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])n(CC)n1 ZINC000757192054 582556504 /nfs/dbraw/zinc/55/65/04/582556504.db2.gz LTTRJOAHGYFIBS-ZJUUUORDSA-N 0 0 237.303 0.853 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1[nH]nc2c1CCCC2 ZINC000757193759 582558565 /nfs/dbraw/zinc/55/85/65/582558565.db2.gz RSLNPUQKDZCMHU-BDAKNGLRSA-N 0 0 235.287 0.676 10 0 BCAERN C[C@@H]1CNc2nc([C@@H]3CCOC3)nn2C1 ZINC000235363825 582567155 /nfs/dbraw/zinc/56/71/55/582567155.db2.gz JZYSXBGZGRTLFK-HTQZYQBOSA-N 0 0 208.265 0.844 10 0 BCAERN CC1=C(C)C[C@H](S(=O)(=O)[O-])[C@H](C[NH3+])C1 ZINC000113645882 582599443 /nfs/dbraw/zinc/59/94/43/582599443.db2.gz HLZOPAHDRXODGX-IUCAKERBSA-N 0 0 219.306 0.948 10 0 BCAERN Cc1nc2n(n1)[C@H](c1ccnn1C)CCN2 ZINC000236035449 582636924 /nfs/dbraw/zinc/63/69/24/582636924.db2.gz XKIZXGSNHCDJAM-VIFPVBQESA-N 0 0 218.264 0.725 10 0 BCAERN Cn1cnc(-c2nc(N)nc(Cl)n2)c1 ZINC000236105948 582638642 /nfs/dbraw/zinc/63/86/42/582638642.db2.gz JJPIWZLTHHJQAR-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN Cn1cc([C@H]2CCNc3c(N)cnn32)cn1 ZINC000236113592 582639116 /nfs/dbraw/zinc/63/91/16/582639116.db2.gz AESKYADEBQIQMH-SECBINFHSA-N 0 0 218.264 0.604 10 0 BCAERN NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)CCN2 ZINC000236251699 582643134 /nfs/dbraw/zinc/64/31/34/582643134.db2.gz VFNCRPWHNLDQPP-RXMQYKEDSA-N 0 0 234.181 0.901 10 0 BCAERN Cc1nn(CC[S@@](C)=O)c(C)c1N ZINC000307454599 582655471 /nfs/dbraw/zinc/65/54/71/582655471.db2.gz XXZMDGIKVHPYBZ-CYBMUJFWSA-N 0 0 201.295 0.461 10 0 BCAERN COCCCn1cc(N)cc1C(=O)OC ZINC000041040402 582681542 /nfs/dbraw/zinc/68/15/42/582681542.db2.gz AMZJBVMMZCOQAJ-UHFFFAOYSA-N 0 0 212.249 0.893 10 0 BCAERN CC[N@@H+]1CC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000146312354 582700199 /nfs/dbraw/zinc/70/01/99/582700199.db2.gz QILWJSVKVHARBW-ZCFIWIBFSA-N 0 0 210.199 0.759 10 0 BCAERN CNC(=O)[C@@H](C)n1cc(N)c(C)cc1=O ZINC000725248662 582740214 /nfs/dbraw/zinc/74/02/14/582740214.db2.gz AARVABVRIILVHN-SSDOTTSWSA-N 0 0 209.249 0.046 10 0 BCAERN C[C@@H](OC(=O)[C@H]1CNC(=O)C1)c1cccnc1 ZINC000113684521 588850174 /nfs/dbraw/zinc/85/01/74/588850174.db2.gz DEOVFCHQEDBVST-PSASIEDQSA-N 0 0 234.255 0.822 10 0 BCAERN C=CCc1c(O)n2nc(C)cc2[nH]c1=O ZINC000386662349 582837402 /nfs/dbraw/zinc/83/74/02/582837402.db2.gz MTKPEINVOYRAIL-SSDOTTSWSA-N 0 0 205.217 0.976 10 0 BCAERN Cc1cc(C)n(CCn2cnc(N)n2)n1 ZINC000386861270 582841720 /nfs/dbraw/zinc/84/17/20/582841720.db2.gz JMMDCPFBXBXTCD-UHFFFAOYSA-N 0 0 206.253 0.204 10 0 BCAERN COC(=O)[C@H](Cn1ccnc1)NC(C)C ZINC000045432066 582877965 /nfs/dbraw/zinc/87/79/65/582877965.db2.gz GKPOXTVDXDZCIO-VIFPVBQESA-N 0 0 211.265 0.423 10 0 BCAERN CCOC(=O)c1cc2nccc(N)n2n1 ZINC000260188528 582877976 /nfs/dbraw/zinc/87/79/76/582877976.db2.gz RDINXZZQAQGOKX-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCCN[C@H](Cn1ccnc1)C(=O)OC ZINC000045432051 582878164 /nfs/dbraw/zinc/87/81/64/582878164.db2.gz RVBBVAMYUDCJBX-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN CCCN[C@@H](Cn1ccnc1)C(=O)OC ZINC000045432048 582878453 /nfs/dbraw/zinc/87/84/53/582878453.db2.gz RVBBVAMYUDCJBX-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCc1nccn1C[C@](C)([NH2+]C)C(=O)[O-] ZINC000045460733 582879909 /nfs/dbraw/zinc/87/99/09/582879909.db2.gz GHZDUKGMYOHCFZ-JTQLQIEISA-N 0 0 211.265 0.508 10 0 BCAERN CCCOc1cnn(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000389440169 582881009 /nfs/dbraw/zinc/88/10/09/582881009.db2.gz HIAVEXOIZFSEQP-MRVPVSSYSA-N 0 0 213.237 0.084 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000300900452 582937289 /nfs/dbraw/zinc/93/72/89/582937289.db2.gz PZWDBIPDOOSIPI-ZJUUUORDSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])n1ccnc1C1CC1 ZINC000704169041 582938699 /nfs/dbraw/zinc/93/86/99/582938699.db2.gz RNPSDKWCDBZCAT-HTRCEHHLSA-N 0 0 209.249 0.733 10 0 BCAERN CO[C@]1(Cn2cc(N)c(C)n2)CCOC1 ZINC000704913660 582950138 /nfs/dbraw/zinc/95/01/38/582950138.db2.gz UIDYFYOJAQCGLI-JTQLQIEISA-N 0 0 211.265 0.579 10 0 BCAERN Cc1cc(N)nn1C[C@@H](C)CS(C)(=O)=O ZINC000707315545 582961694 /nfs/dbraw/zinc/96/16/94/582961694.db2.gz WECRBWSVVQIHQZ-SSDOTTSWSA-N 0 0 231.321 0.454 10 0 BCAERN Cc1c(N)cnn1C[C@@H](C)CS(C)(=O)=O ZINC000707311737 582961753 /nfs/dbraw/zinc/96/17/53/582961753.db2.gz YEBSKEOBRLTLOL-SSDOTTSWSA-N 0 0 231.321 0.454 10 0 BCAERN Nc1nn(CC[C@@H]2CCNC2=O)cc1Cl ZINC000395875257 583071157 /nfs/dbraw/zinc/07/11/57/583071157.db2.gz GTOXICZDDYZQIY-LURJTMIESA-N 0 0 228.683 0.475 10 0 BCAERN O=C(N[C@@H]1CCCC1(F)F)[C@@H]1CNC(=O)C1 ZINC000398255731 583126329 /nfs/dbraw/zinc/12/63/29/583126329.db2.gz CJCKQZNLSSISRE-NKWVEPMBSA-N 0 0 232.230 0.427 10 0 BCAERN C[C@H](C[S@](C)=O)N(C)CC(F)(F)CN ZINC000398935887 583168191 /nfs/dbraw/zinc/16/81/91/583168191.db2.gz HMRIXTNFODDSOV-UOWDBTKRSA-N 0 0 228.308 0.279 10 0 BCAERN C[C@@H]1C[C@H](C(F)F)n2nc(C(N)=O)cc2N1 ZINC000399646765 583191443 /nfs/dbraw/zinc/19/14/43/583191443.db2.gz ZQVKWSSUJTXHAX-INEUFUBQSA-N 0 0 230.218 0.992 10 0 BCAERN Cn1ccc(Cn2cccc(N)c2=O)n1 ZINC000123837649 583201145 /nfs/dbraw/zinc/20/11/45/583201145.db2.gz JRLBKNSAYHFQAU-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN CCOC(=O)[C@H](O)C1=CCC2(CC1)OCCO2 ZINC000675052501 583301997 /nfs/dbraw/zinc/30/19/97/583301997.db2.gz FPFRXCQOIXTNMA-SNVBAGLBSA-N 0 0 242.271 0.764 10 0 BCAERN CC[C@]1([C@@H]2CCOC2)O[C@@H]1C(=O)OC ZINC000379508506 584202449 /nfs/dbraw/zinc/20/24/49/584202449.db2.gz OTQBHJGZGMBJBF-NQMVMOMDSA-N 0 0 200.234 0.744 10 0 BCAERN CC[C@]1([C@@H]2CCOC2)O[C@H]1C(=O)OC ZINC000379508502 584202563 /nfs/dbraw/zinc/20/25/63/584202563.db2.gz OTQBHJGZGMBJBF-KHQFGBGNSA-N 0 0 200.234 0.744 10 0 BCAERN Cn1cc([C@@H]2CCN([C@@H]3CCOC3=O)C2)cn1 ZINC000116321671 588976303 /nfs/dbraw/zinc/97/63/03/588976303.db2.gz AHPYQWDBPNWLTB-MWLCHTKSSA-N 0 0 235.287 0.525 10 0 BCAERN CC[C@H](O)[C@@H](C)C(=O)NCCn1cc(C)cn1 ZINC000900744967 584348234 /nfs/dbraw/zinc/34/82/34/584348234.db2.gz HBCSLHFNDSGMNM-MNOVXSKESA-N 0 0 239.319 0.715 10 0 BCAERN C/C=C\[C@H](O)C(=O)NC[C@H](O)C(C)(C)C ZINC000901071738 584378100 /nfs/dbraw/zinc/37/81/00/584378100.db2.gz KPFWXSXBHYWKDW-CHVDZCGESA-N 0 0 215.293 0.447 10 0 BCAERN CCCc1c(O)n2nc(C)nc2[nH]c1=O ZINC000129042804 584907507 /nfs/dbraw/zinc/90/75/07/584907507.db2.gz DAGSDJMTHUYYBY-LURJTMIESA-N 0 0 208.221 0.595 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccncn1 ZINC000261011721 585024528 /nfs/dbraw/zinc/02/45/28/585024528.db2.gz XVPWHZQVEMUXSD-UHFFFAOYSA-N 0 0 205.177 0.048 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc(C)no1 ZINC000261015723 585024567 /nfs/dbraw/zinc/02/45/67/585024567.db2.gz YTWWRDDWAAGCFM-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN c1cncc([C@@H]2CCNc3nnnn32)c1 ZINC000232462956 585030903 /nfs/dbraw/zinc/03/09/03/585030903.db2.gz WFAICONMZYZNMC-QMMMGPOBSA-N 0 0 202.221 0.473 10 0 BCAERN c1ccc([C@@H]2CCNc3nnnn32)nc1 ZINC000232462838 585031111 /nfs/dbraw/zinc/03/11/11/585031111.db2.gz PUFKYAXDYJANRH-QMMMGPOBSA-N 0 0 202.221 0.473 10 0 BCAERN COC[C@@H](C)C(=O)OCCCNC(C)=O ZINC000103551851 585335842 /nfs/dbraw/zinc/33/58/42/585335842.db2.gz LUBZPXVMFNSBPA-MRVPVSSYSA-N 0 0 217.265 0.338 10 0 BCAERN COC[C@H](C)C(=O)OCC(=O)N1CCCC1 ZINC000103552521 585335957 /nfs/dbraw/zinc/33/59/57/585335957.db2.gz DTKAKNHZQXIKPC-VIFPVBQESA-N 0 0 229.276 0.435 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)CCCO ZINC000300879536 585702648 /nfs/dbraw/zinc/70/26/48/585702648.db2.gz YZELDJGMLIKGDN-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN COc1cc(-c2[nH]nc(N)c2C)nn1C ZINC000300988502 585706007 /nfs/dbraw/zinc/70/60/07/585706007.db2.gz ULLJKLWVTLQKNF-UHFFFAOYSA-N 0 0 207.237 0.709 10 0 BCAERN COCCCOC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000103658987 586272285 /nfs/dbraw/zinc/27/22/85/586272285.db2.gz DYBYSZUATBJKPL-SFYZADRCSA-N 0 0 216.233 0.375 10 0 BCAERN C[C@H](O)CCCn1nnc2c1nc[nH]c2=S ZINC000757569645 586368239 /nfs/dbraw/zinc/36/82/39/586368239.db2.gz VCKGPMOTDGCFFU-LURJTMIESA-N 0 0 239.304 0.671 10 0 BCAERN CNc1nc(CCCO)nc2[nH]ccc21 ZINC000757569695 586376726 /nfs/dbraw/zinc/37/67/26/586376726.db2.gz UZDCEAQJOKGKFB-UHFFFAOYSA-N 0 0 206.249 0.876 10 0 BCAERN COC[C@@H](C)C(=O)OCCn1ccccc1=O ZINC000103688720 586412912 /nfs/dbraw/zinc/41/29/12/586412912.db2.gz SDVFRSLIBWPAOK-SNVBAGLBSA-N 0 0 239.271 0.674 10 0 BCAERN CCOC[C@H](O)c1nc(C(=O)OC)cs1 ZINC000757131326 586426257 /nfs/dbraw/zinc/42/62/57/586426257.db2.gz RMGPICDFDLEZTQ-ZETCQYMHSA-N 0 0 231.273 1.000 10 0 BCAERN CCOC[C@@H](O)c1nc(C(=O)OC)cs1 ZINC000757131314 586426355 /nfs/dbraw/zinc/42/63/55/586426355.db2.gz RMGPICDFDLEZTQ-SSDOTTSWSA-N 0 0 231.273 1.000 10 0 BCAERN NS(=O)(=O)c1c[nH]c2ccc(C=O)cc21 ZINC000757137212 586427002 /nfs/dbraw/zinc/42/70/02/586427002.db2.gz YFZIPGKLDILTCR-UHFFFAOYSA-N 0 0 224.241 0.628 10 0 BCAERN OCCOCCn1cc(NCC(F)F)cn1 ZINC000757136741 586427161 /nfs/dbraw/zinc/42/71/61/586427161.db2.gz PSZUDBFAMKBDBK-UHFFFAOYSA-N 0 0 235.234 0.569 10 0 BCAERN C[C@@H](CCO)Nc1cnn(CCOCCO)c1 ZINC000757135125 586427242 /nfs/dbraw/zinc/42/72/42/586427242.db2.gz CZCNKJNUHJOHGM-JTQLQIEISA-N 0 0 243.307 0.075 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(F)cc1N ZINC000757154040 586429671 /nfs/dbraw/zinc/42/96/71/586429671.db2.gz XGTRTTYPVPIJNZ-VIFPVBQESA-N 0 0 209.224 0.472 10 0 BCAERN NC(=O)[C@@H]1CCN1CC1(CC(N)=S)CC1 ZINC000757162425 586431996 /nfs/dbraw/zinc/43/19/96/586431996.db2.gz YKKPHDPKGALTLA-ZETCQYMHSA-N 0 0 227.333 0.002 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccnc(Cl)n1 ZINC000757161498 586432094 /nfs/dbraw/zinc/43/20/94/586432094.db2.gz SYBDQHFVLGUTGL-ZETCQYMHSA-N 0 0 226.667 0.190 10 0 BCAERN [NH3+]C1(c2noc(CCC(=O)[O-])n2)CCOCC1 ZINC000757182042 586433462 /nfs/dbraw/zinc/43/34/62/586433462.db2.gz FGEZWXQSWAKSKD-UHFFFAOYSA-N 0 0 241.247 0.051 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1[nH]nc2ccccc21 ZINC000757187116 586434429 /nfs/dbraw/zinc/43/44/29/586434429.db2.gz CSMFWHXEOOARCO-DTWKUNHWSA-N 0 0 231.255 0.951 10 0 BCAERN COc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])on1 ZINC000757186498 586434627 /nfs/dbraw/zinc/43/46/27/586434627.db2.gz AGCZEUCUNUWZCY-NTSWFWBYSA-N 0 0 212.205 0.071 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc2[nH]cnc2c1 ZINC000757187979 586434937 /nfs/dbraw/zinc/43/49/37/586434937.db2.gz FLFGVQZPXXKQSX-BDAKNGLRSA-N 0 0 231.255 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccncc1F ZINC000757191104 586435508 /nfs/dbraw/zinc/43/55/08/586435508.db2.gz RRQQZPAIQUCPGF-HTQZYQBOSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cnn2ccncc12 ZINC000757189995 586435600 /nfs/dbraw/zinc/43/56/00/586435600.db2.gz IOJKRRVBHQNDFY-IONNQARKSA-N 0 0 232.243 0.117 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1Cc1ccncc1 ZINC000757191591 586436090 /nfs/dbraw/zinc/43/60/90/586436090.db2.gz KVLQEQYLHLZAMQ-ZJUUUORDSA-N 0 0 206.245 0.544 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1C1CC(F)(F)C1 ZINC000757195072 586436260 /nfs/dbraw/zinc/43/62/60/586436260.db2.gz YVZDVXPVFLQFCX-RQJHMYQMSA-N 0 0 205.204 0.952 10 0 BCAERN CCCCn1cc(CS(N)(=O)=O)c(C)n1 ZINC000757195600 586436262 /nfs/dbraw/zinc/43/62/62/586436262.db2.gz IZDYBDJTXZWSLV-UHFFFAOYSA-N 0 0 231.321 0.780 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cc[nH]c(=O)c1 ZINC000757194231 586436377 /nfs/dbraw/zinc/43/63/77/586436377.db2.gz WTQVBBVMYHZVAC-JGVFFNPUSA-N 0 0 208.217 0.175 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1C1CC(F)(F)C1 ZINC000757195036 586436413 /nfs/dbraw/zinc/43/64/13/586436413.db2.gz YVZDVXPVFLQFCX-BQBZGAKWSA-N 0 0 205.204 0.952 10 0 BCAERN [NH3+][C@@H]1CC[NH2+]C[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000757208981 586437840 /nfs/dbraw/zinc/43/78/40/586437840.db2.gz BQZAKUKNPBPDHE-GHMZBOCLSA-N 0 0 220.272 0.789 10 0 BCAERN CC1(C)C[C@@]2(CCO[C@H]2CS(N)(=O)=O)CO1 ZINC000757209328 586438425 /nfs/dbraw/zinc/43/84/25/586438425.db2.gz IPMFKUMBNPUYOB-WPRPVWTQSA-N 0 0 249.332 0.249 10 0 BCAERN NS(=O)(=O)C[C@H]1OCC[C@@]12CCSC2 ZINC000757210022 586438480 /nfs/dbraw/zinc/43/84/80/586438480.db2.gz JYZOBSRSWAECMZ-SFYZADRCSA-N 0 0 237.346 0.187 10 0 BCAERN O=C([O-])[C@H]1[NH2+]CCC[C@@H]1C1CCOCC1 ZINC000757215113 586440244 /nfs/dbraw/zinc/44/02/44/586440244.db2.gz UZJVBZMVMIXGHW-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]1c1cncnc1 ZINC000757216627 586441136 /nfs/dbraw/zinc/44/11/36/586441136.db2.gz QJKYOQWFPIKLQS-RKDXNWHRSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H]([C@H]2CCC[NH2+]C2)[NH2+]C1 ZINC000757216759 586441202 /nfs/dbraw/zinc/44/12/02/586441202.db2.gz QOWYPLXLZTXDAK-AEJSXWLSSA-N 0 0 212.293 0.439 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](c2cncnc2)[NH2+]C1 ZINC000757217710 586441664 /nfs/dbraw/zinc/44/16/64/586441664.db2.gz SCROHSFPVSYUTP-APPZFPTMSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+]C[C@@H]1c1cncnc1 ZINC000757220434 586442110 /nfs/dbraw/zinc/44/21/10/586442110.db2.gz ZEXIDKSAPWTGIR-DTWKUNHWSA-N 0 0 207.233 0.254 10 0 BCAERN COC[C@H](C)Cn1nnc2c1ncnc2N ZINC000757567501 586461777 /nfs/dbraw/zinc/46/17/77/586461777.db2.gz NNPGSZJBXITZDE-ZCFIWIBFSA-N 0 0 222.252 0.086 10 0 BCAERN COCCCCn1nnc2c1nc[nH]c2=S ZINC000757568718 586462003 /nfs/dbraw/zinc/46/20/03/586462003.db2.gz NISUAIAPZCBJQM-UHFFFAOYSA-N 0 0 239.304 0.937 10 0 BCAERN Nc1ncnc2c1nnn2CC(F)F ZINC000757570284 586462448 /nfs/dbraw/zinc/46/24/48/586462448.db2.gz WEAFHDBURKLZAR-UHFFFAOYSA-N 0 0 200.152 0.069 10 0 BCAERN O=C(Nc1ccns1)N[C@@H]1C[C@H]1CO ZINC000828794317 587462269 /nfs/dbraw/zinc/46/22/69/587462269.db2.gz BKRUXQAHJXYJKR-NTSWFWBYSA-N 0 0 213.262 0.645 10 0 BCAERN COCCOC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000102708009 587853268 /nfs/dbraw/zinc/85/32/68/587853268.db2.gz VVOANIALPDZZSG-MRVPVSSYSA-N 0 0 241.243 0.588 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCCS2(=O)=O)O1 ZINC000121492742 587942861 /nfs/dbraw/zinc/94/28/61/587942861.db2.gz QKXCTZFXGZQGSB-SFYZADRCSA-N 0 0 233.289 0.116 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1noc(C)n1 ZINC000105546046 588199732 /nfs/dbraw/zinc/19/97/32/588199732.db2.gz FPXAHKQAINWPDT-BQBZGAKWSA-N 0 0 240.215 0.230 10 0 BCAERN CCCCOC(=O)CNC(=O)[C@H](C)COC ZINC000106826438 588312140 /nfs/dbraw/zinc/31/21/40/588312140.db2.gz OKSUQDACBPLMRF-SECBINFHSA-N 0 0 231.292 0.728 10 0 BCAERN [NH3+][C@@H](Cc1cnc(Cl)cn1)C(=O)[O-] ZINC000107191227 588337471 /nfs/dbraw/zinc/33/74/71/588337471.db2.gz BRNQCNIJEIMUBT-YFKPBYRVSA-N 0 0 201.613 0.084 10 0 BCAERN CCS(=O)(=O)CCN1CCS[C@@H](C)C1 ZINC000118397635 589169813 /nfs/dbraw/zinc/16/98/13/589169813.db2.gz ANCBHIMGGKIRON-VIFPVBQESA-N 0 0 237.390 0.858 10 0 BCAERN c1nncn1CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000118992256 589227409 /nfs/dbraw/zinc/22/74/09/589227409.db2.gz JHHGUDZQYOPOFW-WDEREUQCSA-N 0 0 222.292 0.879 10 0 BCAERN Cc1ccnn1[C@@H](C)C[C@](C)([NH3+])C(=O)[O-] ZINC000203550219 589246020 /nfs/dbraw/zinc/24/60/20/589246020.db2.gz ZYQMQBNIINHOJY-WPRPVWTQSA-N 0 0 211.265 0.945 10 0 BCAERN CCN(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@@H]1C ZINC000120011443 589356521 /nfs/dbraw/zinc/35/65/21/589356521.db2.gz OYAQBCJQMZXFMF-IUCAKERBSA-N 0 0 248.348 0.471 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@@H]1CSCN1 ZINC000121646851 589523710 /nfs/dbraw/zinc/52/37/10/589523710.db2.gz ONNSLZXPAJFSKJ-VGMNWLOBSA-N 0 0 214.334 0.954 10 0 BCAERN CCCNC(=S)NC[C@H]1CN(CC)CCO1 ZINC000123888769 589848276 /nfs/dbraw/zinc/84/82/76/589848276.db2.gz RRAPNHWODAJAJZ-JTQLQIEISA-N 0 0 245.392 0.581 10 0 BCAERN COCCOCCOC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124027408 589906882 /nfs/dbraw/zinc/90/68/82/589906882.db2.gz UDQUTTAEPCAWOC-ZJUUUORDSA-N 0 0 232.276 0.760 10 0 BCAERN CC(C)C1(O)CN(C(=O)[C@@H]2OCC[C@@H]2C)C1 ZINC000124206571 589964366 /nfs/dbraw/zinc/96/43/66/589964366.db2.gz ZUAVGTYCASIGSH-VHSXEESVSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCCN2CCCC2=O)O1 ZINC000124370304 589982308 /nfs/dbraw/zinc/98/23/08/589982308.db2.gz YHKKNERILVOHHM-NXEZZACHSA-N 0 0 241.287 0.720 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NC2=NCCS2)O1 ZINC000124431377 589990582 /nfs/dbraw/zinc/99/05/82/589990582.db2.gz APGLJKIDLGJXBV-BQBZGAKWSA-N 0 0 214.290 0.773 10 0 BCAERN CN1CCN(C(=O)N2CCCCC2)CC1=O ZINC000125489539 590166468 /nfs/dbraw/zinc/16/64/68/590166468.db2.gz HOGYQXBLWDMSQO-UHFFFAOYSA-N 0 0 225.292 0.366 10 0 BCAERN CC(C)[C@@H](O)CNC(=O)N1CCOCC1 ZINC000125502835 590166507 /nfs/dbraw/zinc/16/65/07/590166507.db2.gz WHNRBOALKIBOOM-VIFPVBQESA-N 0 0 216.281 0.045 10 0 BCAERN CCN(CC(=O)N(C)C)C(=O)OC(C)C ZINC000127081257 590560749 /nfs/dbraw/zinc/56/07/49/590560749.db2.gz GSUNHOBPEFJCHK-UHFFFAOYSA-N 0 0 216.281 0.942 10 0 BCAERN CCNC(=O)CN(C)C(=O)OC(C)C ZINC000127127625 590572658 /nfs/dbraw/zinc/57/26/58/590572658.db2.gz CGFRKLGTWZTMCV-UHFFFAOYSA-N 0 0 202.254 0.599 10 0 BCAERN COC(=O)N[C@@H](C(=O)N1CCC1)C(C)C ZINC000209934700 590736224 /nfs/dbraw/zinc/73/62/24/590736224.db2.gz RLBOWNYQJRIVRT-MRVPVSSYSA-N 0 0 214.265 0.599 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)N(C)CC2CC2)n1 ZINC000128727427 591156607 /nfs/dbraw/zinc/15/66/07/591156607.db2.gz UUTWLBHKYATESB-SECBINFHSA-N 0 0 237.303 0.805 10 0 BCAERN Cn1nncc1[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 ZINC000128811471 591164288 /nfs/dbraw/zinc/16/42/88/591164288.db2.gz KWTFNBWDHDTIDU-BQBZGAKWSA-N 0 0 210.237 0.083 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccc2c1OCCO2 ZINC000211918824 591275072 /nfs/dbraw/zinc/27/50/72/591275072.db2.gz HUPAOHVODOQJJW-NXEZZACHSA-N 0 0 249.266 0.845 10 0 BCAERN CC(C)(C)[C@H](N)c1nc(N2CCOCC2)no1 ZINC000129735574 591391998 /nfs/dbraw/zinc/39/19/98/591391998.db2.gz LFWWVEMLVMROBL-MRVPVSSYSA-N 0 0 240.307 0.952 10 0 BCAERN CC(C)(C)[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000129735775 591392148 /nfs/dbraw/zinc/39/21/48/591392148.db2.gz LFWWVEMLVMROBL-QMMMGPOBSA-N 0 0 240.307 0.952 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)n1ccnc1 ZINC000130040930 591431548 /nfs/dbraw/zinc/43/15/48/591431548.db2.gz QAXPTUYWZIEKFR-BDAKNGLRSA-N 0 0 209.249 0.602 10 0 BCAERN COC(=O)[C@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000130176368 591446368 /nfs/dbraw/zinc/44/63/68/591446368.db2.gz LSZNQPRDIIBPCN-VIFPVBQESA-N 0 0 237.259 0.736 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1cccc(F)n1 ZINC000131242938 591577395 /nfs/dbraw/zinc/57/73/95/591577395.db2.gz OUOVSCXTVVQIOA-ZETCQYMHSA-N 0 0 237.234 0.229 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)NCc2ccco2)n1 ZINC000133702844 591848624 /nfs/dbraw/zinc/84/86/24/591848624.db2.gz RDOCRFBAQNWASR-VIFPVBQESA-N 0 0 249.270 0.846 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)NC2CCCC2)n1 ZINC000133770586 591856137 /nfs/dbraw/zinc/85/61/37/591856137.db2.gz XEARDTMMKABWBI-VIFPVBQESA-N 0 0 237.303 0.995 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)NC(C)(C)C)n1 ZINC000133798971 591858734 /nfs/dbraw/zinc/85/87/34/591858734.db2.gz TVIIKPDBOBNGSC-QMMMGPOBSA-N 0 0 225.292 0.851 10 0 BCAERN COC[C@H](C)C(=O)OCCNc1cccnn1 ZINC000134066772 591880577 /nfs/dbraw/zinc/88/05/77/591880577.db2.gz KQPALAASIORLEQ-VIFPVBQESA-N 0 0 239.275 0.714 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCC[C@H](C)O)C(C)C ZINC000136029554 592090701 /nfs/dbraw/zinc/09/07/01/592090701.db2.gz NVPHFYSXSUIWQM-DTWKUNHWSA-N 0 0 246.307 0.254 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)N1CCCCC1 ZINC000136404833 592116486 /nfs/dbraw/zinc/11/64/86/592116486.db2.gz SGAHRMMVTDQXIG-VIFPVBQESA-N 0 0 225.292 0.461 10 0 BCAERN COC(CN1[C@H](C)COC[C@H]1C)OC ZINC000136772014 592150354 /nfs/dbraw/zinc/15/03/54/592150354.db2.gz KOVYVUIMCRXKTR-RKDXNWHRSA-N 0 0 203.282 0.715 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(N)nc1 ZINC000220010542 592272738 /nfs/dbraw/zinc/27/27/38/592272738.db2.gz CBYFUGPWDAQJDN-DTORHVGOSA-N 0 0 235.287 0.913 10 0 BCAERN CC[C@@H]1CCC[C@@H](NC(=O)[C@@H](N)CC(N)=O)C1 ZINC000221575953 592434494 /nfs/dbraw/zinc/43/44/94/592434494.db2.gz AISOOMSJSWJGFA-BBBLOLIVSA-N 0 0 241.335 0.274 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCNC(=O)[C@H]1C ZINC000300580306 592515732 /nfs/dbraw/zinc/51/57/32/592515732.db2.gz ARNCIGOLYLSWJU-UTLUCORTSA-N 0 0 240.303 0.148 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000300620415 592516386 /nfs/dbraw/zinc/51/63/86/592516386.db2.gz XYZZKWQGNHCMLT-AXFHLTTASA-N 0 0 243.303 0.021 10 0 BCAERN CNC(=O)CSCCC1OCCCO1 ZINC000300765128 592519045 /nfs/dbraw/zinc/51/90/45/592519045.db2.gz BOFVHFIHFVUEGL-UHFFFAOYSA-N 0 0 219.306 0.619 10 0 BCAERN CNC(=O)c1cc(N2CC[C@@H](CCO)C2)ccn1 ZINC000124229097 634404359 /nfs/dbraw/zinc/40/43/59/634404359.db2.gz KUUSEMFBWKDCMF-JTQLQIEISA-N 0 0 249.314 0.650 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000124438277 634422597 /nfs/dbraw/zinc/42/25/97/634422597.db2.gz XKNUZHXYJUQDTP-LVEVGFFFSA-N 0 0 239.315 0.641 10 0 BCAERN C[C@@H](Nc1ccnc(C2CC2)n1)[C@H](C)O ZINC000336759982 635284828 /nfs/dbraw/zinc/28/48/28/635284828.db2.gz LJKSWZGWPRMZAS-SFYZADRCSA-N 0 0 207.277 0.957 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CNc1ccc(C(=O)[O-])nn1 ZINC000225812197 635418789 /nfs/dbraw/zinc/41/87/89/635418789.db2.gz QUBTXJJKFDMIHC-MRVPVSSYSA-N 0 0 236.275 0.681 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2nncn2C)C[C@@H]1C ZINC000227754754 635452787 /nfs/dbraw/zinc/45/27/87/635452787.db2.gz VQMBRXMTXFEZNE-DTWKUNHWSA-N 0 0 238.291 0.056 10 0 BCAERN C[C@@H]1CN(c2cnc(CO)cn2)C[C@@H](C)O1 ZINC000230079587 635479568 /nfs/dbraw/zinc/47/95/68/635479568.db2.gz INPMTBMZDUVMCW-RKDXNWHRSA-N 0 0 223.276 0.583 10 0 BCAERN COC(=O)[C@H]1CN(c2ncccn2)C[C@H]1C ZINC000095016397 635509147 /nfs/dbraw/zinc/50/91/47/635509147.db2.gz AZPKOCDNSJGVFE-BDAKNGLRSA-N 0 0 221.260 0.722 10 0 BCAERN CCOC(=O)CCNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233662828 635537598 /nfs/dbraw/zinc/53/75/98/635537598.db2.gz PVUKAQUGTHUNAB-NXEZZACHSA-N 0 0 243.303 0.871 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCc1cc[nH]n1 ZINC000234139362 635549642 /nfs/dbraw/zinc/54/96/42/635549642.db2.gz RFARIPLVJJKZQS-NXEZZACHSA-N 0 0 223.276 0.841 10 0 BCAERN O=C(NCC1CC(O)C1)c1cncc(Cl)n1 ZINC000236476558 635600028 /nfs/dbraw/zinc/60/00/28/635600028.db2.gz YMVKCTQGYODMKU-UHFFFAOYSA-N 0 0 241.678 0.631 10 0 BCAERN COC(OC)[C@H](C)C(=O)[C@@H]1CCOC1 ZINC000379516833 631216152 /nfs/dbraw/zinc/21/61/52/631216152.db2.gz ZBEKVXCQBTZLLQ-HTQZYQBOSA-N 0 0 202.250 0.847 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CCCF ZINC000308277550 631241065 /nfs/dbraw/zinc/24/10/65/631241065.db2.gz VSBAXVHSFBSHPA-RNFRBKRXSA-N 0 0 213.274 0.035 10 0 BCAERN COc1ccc(Cn2cc(N)cn2)nn1 ZINC000379893921 631252614 /nfs/dbraw/zinc/25/26/14/631252614.db2.gz BNMASVREKMZXKW-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CCN1CCO[C@H](CNCc2cc(C)on2)C1 ZINC000078642320 631344978 /nfs/dbraw/zinc/34/49/78/631344978.db2.gz PRRWGEMULNZTOP-GFCCVEGCSA-N 0 0 239.319 0.793 10 0 BCAERN C[C@H](O)CCNC(=O)c1ccc(F)c(N)c1 ZINC000082990867 631417806 /nfs/dbraw/zinc/41/78/06/631417806.db2.gz XAVUIILNOZZNJK-ZETCQYMHSA-N 0 0 226.251 0.909 10 0 BCAERN COC(=O)C=C1CCS(=O)(=O)CC1 ZINC000089540003 631509357 /nfs/dbraw/zinc/50/93/57/631509357.db2.gz LKDWKMYUOSJLAY-UHFFFAOYSA-N 0 0 204.247 0.294 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C(F)F)C1 ZINC000234535892 631569078 /nfs/dbraw/zinc/56/90/78/631569078.db2.gz JRXKTXQMHNTBSY-ZCFIWIBFSA-N 0 0 221.203 0.663 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(F)F)C[C@H]1C ZINC000234549043 631581813 /nfs/dbraw/zinc/58/18/13/631581813.db2.gz HVUMHMOGVBHDAY-RITPCOANSA-N 0 0 221.203 0.519 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2ccc(C(N)=O)nn2)C1 ZINC000095008487 631583286 /nfs/dbraw/zinc/58/32/86/631583286.db2.gz BMSHRFCUENXIEV-SECBINFHSA-N 0 0 248.286 0.381 10 0 BCAERN CCN(C)C(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000095019427 631585187 /nfs/dbraw/zinc/58/51/87/631585187.db2.gz CAUYCYJOXQBJKW-BDAKNGLRSA-N 0 0 228.292 0.799 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000248914625 635685164 /nfs/dbraw/zinc/68/51/64/635685164.db2.gz ZIJCVNZYRIWZCN-DJLDLDEBSA-N 0 0 230.260 0.764 10 0 BCAERN Cc1nn(CCn2ccsc2=O)cc1N ZINC000700272028 631728657 /nfs/dbraw/zinc/72/86/57/631728657.db2.gz DYUJXXCYCKDZOH-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN Cn1nnc([C@@H]2NCCc3sccc32)n1 ZINC000700280479 631729578 /nfs/dbraw/zinc/72/95/78/631729578.db2.gz XIHRRSYGGHFUNH-MRVPVSSYSA-N 0 0 221.289 0.507 10 0 BCAERN Cn1nnc([C@H]2NCCc3sccc32)n1 ZINC000700280480 631729728 /nfs/dbraw/zinc/72/97/28/631729728.db2.gz XIHRRSYGGHFUNH-QMMMGPOBSA-N 0 0 221.289 0.507 10 0 BCAERN C[C@@](O)(CNC(=O)n1ccnc1)C1CC1 ZINC000309016873 631800571 /nfs/dbraw/zinc/80/05/71/631800571.db2.gz ZWNQAIGXRUHBAQ-SNVBAGLBSA-N 0 0 209.249 0.602 10 0 BCAERN C[C@@H](Nc1cnn(C)c(=O)c1Cl)[C@H](C)O ZINC000309029526 631805019 /nfs/dbraw/zinc/80/50/19/631805019.db2.gz CTCINEMSIDPONU-RITPCOANSA-N 0 0 231.683 0.615 10 0 BCAERN CC[NH2+][C@H](Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045437965 631837449 /nfs/dbraw/zinc/83/74/49/631837449.db2.gz CGYHTNINZWJYRH-SNVBAGLBSA-N 0 0 225.292 0.871 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)OCC ZINC000049375409 631882496 /nfs/dbraw/zinc/88/24/96/631882496.db2.gz OQZXXEPRWWJQQO-JGVFFNPUSA-N 0 0 216.281 0.182 10 0 BCAERN C[C@@H](C(N)=O)N(C)c1cc(Cl)nc(N)n1 ZINC000308849674 631918936 /nfs/dbraw/zinc/91/89/36/631918936.db2.gz QRYNFROWGOQZHY-BYPYZUCNSA-N 0 0 229.671 0.022 10 0 BCAERN COCCNC(=S)N1C[C@@H](C)O[C@H](C)C1 ZINC000013828405 632406179 /nfs/dbraw/zinc/40/61/79/632406179.db2.gz WXESINCCULBMBF-RKDXNWHRSA-N 0 0 232.349 0.617 10 0 BCAERN CNc1ccc(C(=O)N[C@H](C)[C@@H](C)O)cn1 ZINC000309487985 632417927 /nfs/dbraw/zinc/41/79/27/632417927.db2.gz WBYIKAGNYFQZLF-HTQZYQBOSA-N 0 0 223.276 0.622 10 0 BCAERN COC(=O)c1cncc(N[C@@H](C)[C@@H](C)O)n1 ZINC000309485523 632418813 /nfs/dbraw/zinc/41/88/13/632418813.db2.gz VIJKICGSNFCYCC-NKWVEPMBSA-N 0 0 225.248 0.444 10 0 BCAERN CC(C)[C@@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159146495 632510211 /nfs/dbraw/zinc/51/02/11/632510211.db2.gz WBCBYGSSGMVKCZ-ZJUUUORDSA-N 0 0 215.293 0.498 10 0 BCAERN CNc1snc(C)c1C(=O)N[C@@H](C)[C@@H](C)O ZINC000309662089 632628433 /nfs/dbraw/zinc/62/84/33/632628433.db2.gz RQGUWZOTAPQCCK-CAHLUQPWSA-N 0 0 243.332 0.992 10 0 BCAERN CNc1snc(C)c1C(=O)N[C@@H](C)[C@H](C)O ZINC000309662090 632628602 /nfs/dbraw/zinc/62/86/02/632628602.db2.gz RQGUWZOTAPQCCK-FSPLSTOPSA-N 0 0 243.332 0.992 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1nc(N)nc(C2CC2)n1 ZINC000310268712 632713565 /nfs/dbraw/zinc/71/35/65/632713565.db2.gz SDCFKSCFIXMQKG-SVRRBLITSA-N 0 0 235.291 0.921 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1nc(N)nc(C2CC2)n1 ZINC000310268711 632713774 /nfs/dbraw/zinc/71/37/74/632713774.db2.gz SDCFKSCFIXMQKG-POYBYMJQSA-N 0 0 235.291 0.921 10 0 BCAERN NC(=O)[C@H]1COCCN1CCCCCCCO ZINC000179724922 632759043 /nfs/dbraw/zinc/75/90/43/632759043.db2.gz NTJYENNSBCTLBN-LLVKDONJSA-N 0 0 244.335 0.115 10 0 BCAERN C[NH2+][C@](C)(Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928224 632764459 /nfs/dbraw/zinc/76/44/59/632764459.db2.gz JXBLLIQIAGSBTJ-SNVBAGLBSA-N 0 0 211.265 0.563 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H](O)C(F)(F)F)nc1 ZINC000236341740 632776252 /nfs/dbraw/zinc/77/62/52/632776252.db2.gz IAHKTCVLSAYNLN-SSDOTTSWSA-N 0 0 249.192 0.317 10 0 BCAERN CC(C)(C)OC(=O)N[C@H](CC[NH3+])CC(=O)[O-] ZINC000215823166 632815177 /nfs/dbraw/zinc/81/51/77/632815177.db2.gz IIGWOIMQIZUZRS-SSDOTTSWSA-N 0 0 232.280 0.703 10 0 BCAERN CCCCCCNC(=O)CSC[C@@H](O)CO ZINC000177411314 632819728 /nfs/dbraw/zinc/81/97/28/632819728.db2.gz WMBUTFCEPTXUEV-JTQLQIEISA-N 0 0 249.376 0.769 10 0 BCAERN Cc1cnnc(N[C@H]2CCCNC2=O)c1 ZINC000235924678 632852202 /nfs/dbraw/zinc/85/22/02/632852202.db2.gz GKLBUXNTKDILKQ-QMMMGPOBSA-N 0 0 206.249 0.476 10 0 BCAERN O=C(c1ccoc1Cl)N1CCOC[C@H]1CO ZINC000236516229 632958194 /nfs/dbraw/zinc/95/81/94/632958194.db2.gz MCAFHVRLDBVZJV-SSDOTTSWSA-N 0 0 245.662 0.766 10 0 BCAERN CC[C@@](C)(O)CN(C)CCS(=O)(=O)CC ZINC000162100390 633020707 /nfs/dbraw/zinc/02/07/07/633020707.db2.gz CDEQGNNGYCSUQV-SNVBAGLBSA-N 0 0 237.365 0.514 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccc(N)cc1 ZINC000309432948 633065830 /nfs/dbraw/zinc/06/58/30/633065830.db2.gz ZODLBETTXGCSCR-YUMQZZPRSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1c(N)cnn1CO[C@H]1CCCOC1 ZINC000704866547 633092474 /nfs/dbraw/zinc/09/24/74/633092474.db2.gz WOSHKPVQYQJLSA-VIFPVBQESA-N 0 0 211.265 0.927 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)OC(C)C)C1 ZINC000165671430 633096890 /nfs/dbraw/zinc/09/68/90/633096890.db2.gz BLALFRGKQDAFCH-JTQLQIEISA-N 0 0 230.308 0.842 10 0 BCAERN OC[C@@H]1COCCN1c1ccc2nccnc2n1 ZINC000168712583 633147465 /nfs/dbraw/zinc/14/74/65/633147465.db2.gz ZNWRXUXFMNDROU-SECBINFHSA-N 0 0 246.270 0.222 10 0 BCAERN CCc1cc(N2CCOC[C@@H]2CO)nc(C)n1 ZINC000168748663 633147967 /nfs/dbraw/zinc/14/79/67/633147967.db2.gz BBMVBQHEOXYYHU-NSHDSACASA-N 0 0 237.303 0.545 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)C(C)(C)F)C1 ZINC000306972952 635978378 /nfs/dbraw/zinc/97/83/78/635978378.db2.gz UWQYYUFTIIIKOU-HTQZYQBOSA-N 0 0 203.257 0.964 10 0 BCAERN CC(C)(F)C(=O)N[C@H]1CCCNC1=O ZINC000307038021 635981312 /nfs/dbraw/zinc/98/13/12/635981312.db2.gz GSPXFWCCRKMCKZ-LURJTMIESA-N 0 0 202.229 0.129 10 0 BCAERN C[C@H]1CN(c2cc(=O)[nH]cn2)C[C@H](C)O1 ZINC000165374830 636034987 /nfs/dbraw/zinc/03/49/87/636034987.db2.gz YVUYLEIRRSRHGA-YUMQZZPRSA-N 0 0 209.249 0.384 10 0 BCAERN CCOC(=O)c1cnc2nc(N)nn2c1C ZINC000950757453 636082121 /nfs/dbraw/zinc/08/21/21/636082121.db2.gz FVLNPNXWKHHMBX-UHFFFAOYSA-N 0 0 221.220 0.192 10 0 BCAERN CNC(=O)COc1cccc([C@@H](C)O)c1 ZINC000035627832 633836533 /nfs/dbraw/zinc/83/65/33/633836533.db2.gz BYAVWXPDANFMTN-MRVPVSSYSA-N 0 0 209.245 0.865 10 0 BCAERN Cc1c(CS(N)(=O)=O)nccc1[N+](=O)[O-] ZINC000395302574 633842933 /nfs/dbraw/zinc/84/29/33/633842933.db2.gz VOZSJKCIFSRJBN-UHFFFAOYSA-N 0 0 231.233 0.087 10 0 BCAERN Cc1nc(C(=O)N[C@@H]2CCCn3ncnc32)no1 ZINC000329144982 633859646 /nfs/dbraw/zinc/85/96/46/633859646.db2.gz WPVGGFMWFOFQQK-SSDOTTSWSA-N 0 0 248.246 0.234 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC1OCCO1 ZINC000182341725 633944023 /nfs/dbraw/zinc/94/40/23/633944023.db2.gz ULPYXCCQMJOAJZ-IUCAKERBSA-N 0 0 201.266 0.469 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NNC(=O)CO)CC(C)(C)C1 ZINC000182753273 633955818 /nfs/dbraw/zinc/95/58/18/633955818.db2.gz ABWKTXGGXCAHAB-RKDXNWHRSA-N 0 0 242.319 0.589 10 0 BCAERN O=C(c1cnsn1)N1CC[C@@H](CCO)C1 ZINC000162412616 634135599 /nfs/dbraw/zinc/13/55/99/634135599.db2.gz MJWXFEREXPXBMS-ZETCQYMHSA-N 0 0 227.289 0.383 10 0 BCAERN CSC1(C(=O)N[C@H](C)[C@@H](C)O)CC1 ZINC000308315497 634212079 /nfs/dbraw/zinc/21/20/79/634212079.db2.gz WLUFTFGRMMUQNC-RNFRBKRXSA-N 0 0 203.307 0.768 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccccc1N)[C@H](C)O ZINC000336670927 635199657 /nfs/dbraw/zinc/19/96/57/635199657.db2.gz NKDVCYYKHQCYTA-SFYZADRCSA-N 0 0 244.316 0.316 10 0 BCAERN CCCCS(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000336655085 635202390 /nfs/dbraw/zinc/20/23/90/635202390.db2.gz OIDKAEFSRMPMHM-JGVFFNPUSA-N 0 0 209.311 0.475 10 0 BCAERN O=C(N1CC[C@H](CCO)C1)C(F)(F)F ZINC000162955118 635238498 /nfs/dbraw/zinc/23/84/98/635238498.db2.gz IGRCONSMCSQWHQ-ZCFIWIBFSA-N 0 0 211.183 0.780 10 0 BCAERN Cc1nnc2ccc(N[C@@H](C)[C@@H](C)O)nn12 ZINC000336777946 635288498 /nfs/dbraw/zinc/28/84/98/635288498.db2.gz JYJVIVHWCHRWLD-NKWVEPMBSA-N 0 0 221.264 0.036 10 0 BCAERN C=CC(=O)N[C@H]1CC(=O)N2CCCC[C@@H]12 ZINC000888098609 635376637 /nfs/dbraw/zinc/37/66/37/635376637.db2.gz QCFKYFHRNOIDFQ-IUCAKERBSA-N 0 0 208.261 0.442 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@@H]2COC(C)(C)O2)O1 ZINC000225824213 635417265 /nfs/dbraw/zinc/41/72/65/635417265.db2.gz NBGCNYZGZPMODH-BBBLOLIVSA-N 0 0 243.303 0.822 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)N(C)C)C[C@@H]1C ZINC000094855496 635497332 /nfs/dbraw/zinc/49/73/32/635497332.db2.gz WHAMRUWYBZFADI-JGVFFNPUSA-N 0 0 214.265 0.409 10 0 BCAERN CC(C)n1cc(CS(N)(=O)=O)cn1 ZINC000232783846 636065712 /nfs/dbraw/zinc/06/57/12/636065712.db2.gz ZBOPTUKBABVESM-UHFFFAOYSA-N 0 0 203.267 0.253 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)OCCn1cncn1 ZINC000192107267 636089659 /nfs/dbraw/zinc/08/96/59/636089659.db2.gz BGCVZUXROAOTCH-NXEZZACHSA-N 0 0 239.275 0.636 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000079175764 636253808 /nfs/dbraw/zinc/25/38/08/636253808.db2.gz QCIQBSPJNPACTM-NQMVMOMDSA-N 0 0 229.276 0.479 10 0 BCAERN Nc1cc([C@@H]2CCCCS2(=O)=O)[nH]n1 ZINC000167744837 636268939 /nfs/dbraw/zinc/26/89/39/636268939.db2.gz DCPJFESNBPZIGU-ZETCQYMHSA-N 0 0 215.278 0.632 10 0 BCAERN O=C([N-]O[C@H]1CCCCO1)[C@@H]1CC[NH2+]C1 ZINC000163243413 636302433 /nfs/dbraw/zinc/30/24/33/636302433.db2.gz CYWRDSJQVQQCME-BDAKNGLRSA-N 0 0 214.265 0.170 10 0 BCAERN NS(=O)(=O)c1occc1-c1cccnc1 ZINC000675054313 636368461 /nfs/dbraw/zinc/36/84/61/636368461.db2.gz PWGXOPYISUYYTG-UHFFFAOYSA-N 0 0 224.241 0.989 10 0 BCAERN C/C=C/C=C\C(=O)N1CCOC[C@@H]1CO ZINC000228671513 636531650 /nfs/dbraw/zinc/53/16/50/636531650.db2.gz UYAZFUVYYNNODO-WZKPRXTQSA-N 0 0 211.261 0.338 10 0 BCAERN CN(C)S(=O)(=O)Nc1n[nH]c2ccccc21 ZINC000054433122 636671259 /nfs/dbraw/zinc/67/12/59/636671259.db2.gz QLEUUOOCWNFDCP-UHFFFAOYSA-N 0 0 240.288 0.781 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)C1=COCCO1 ZINC000179231400 636763788 /nfs/dbraw/zinc/76/37/88/636763788.db2.gz DRQJYQRHDSDIAL-ZJUUUORDSA-N 0 0 241.287 0.542 10 0 BCAERN NCc1nc(C(=O)N[C@H]2CCCOC2)cs1 ZINC000085545570 636878621 /nfs/dbraw/zinc/87/86/21/636878621.db2.gz JTUUJFKISDVDOD-ZETCQYMHSA-N 0 0 241.316 0.511 10 0 BCAERN C[C@@H](NS(=O)(=O)c1cccc(F)c1)[C@H](C)O ZINC000344886948 636995612 /nfs/dbraw/zinc/99/56/12/636995612.db2.gz HIAQMWVEMZLTLG-SFYZADRCSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)N1CCCCC1 ZINC000344923776 637002520 /nfs/dbraw/zinc/00/25/20/637002520.db2.gz VELUCCANPNAUSW-DTWKUNHWSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CN1CCCCCC1=O ZINC000346359138 637088459 /nfs/dbraw/zinc/08/84/59/637088459.db2.gz ABLBWJMIYJDZSJ-NXEZZACHSA-N 0 0 242.319 0.275 10 0 BCAERN C[C@H](C(=O)N[C@@H](C)[C@H](C)O)n1cccn1 ZINC000346365942 637088545 /nfs/dbraw/zinc/08/85/45/637088545.db2.gz DVYPADUPOPNUDE-YIZRAAEISA-N 0 0 211.265 0.330 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1ccc(O)cc1 ZINC000346364300 637090519 /nfs/dbraw/zinc/09/05/19/637090519.db2.gz CIUOKSGNCXGLMT-RKDXNWHRSA-N 0 0 223.272 0.820 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccnc(N(C)C)c1 ZINC000346364294 637090526 /nfs/dbraw/zinc/09/05/26/637090526.db2.gz CIQPTWARQHNGBF-DTWKUNHWSA-N 0 0 237.303 0.647 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cn2ccccc2n1 ZINC000346375263 637092377 /nfs/dbraw/zinc/09/23/77/637092377.db2.gz BBGWUMLYHPAICJ-DTWKUNHWSA-N 0 0 233.271 0.833 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc2n[nH]nc2c1 ZINC000346370954 637093239 /nfs/dbraw/zinc/09/32/39/637093239.db2.gz GIMWBUCGVICPGH-BQBZGAKWSA-N 0 0 234.259 0.457 10 0 BCAERN C[C@@H](NC(=O)c1ccc2n[nH]nc2c1)[C@H](C)O ZINC000346370957 637093610 /nfs/dbraw/zinc/09/36/10/637093610.db2.gz GIMWBUCGVICPGH-RQJHMYQMSA-N 0 0 234.259 0.457 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)N[C@H](C)[C@@H](C)O)c1 ZINC000346405713 637109728 /nfs/dbraw/zinc/10/97/28/637109728.db2.gz YIEZTBSVPRMNRW-RNFRBKRXSA-N 0 0 224.260 0.716 10 0 BCAERN Cc1nc(C)c(C(=O)N[C@H](C)[C@H](C)O)o1 ZINC000346413522 637109955 /nfs/dbraw/zinc/10/99/55/637109955.db2.gz QYOCBEVEOHQHAR-VDTYLAMSSA-N 0 0 212.249 0.791 10 0 BCAERN COC[C@H](C)CC(=O)N[C@@H](C)[C@@H](C)O ZINC000346415135 637111399 /nfs/dbraw/zinc/11/13/99/637111399.db2.gz RQLZZWVKSCANHH-HRDYMLBCSA-N 0 0 203.282 0.545 10 0 BCAERN COc1ncccc1C(=O)N[C@H](C)[C@H](C)O ZINC000346424155 637115147 /nfs/dbraw/zinc/11/51/47/637115147.db2.gz BXFWDZSWTXFPQL-SFYZADRCSA-N 0 0 224.260 0.589 10 0 BCAERN C[C@@H](NC(=O)c1cn2c(n1)CCCC2)[C@H](C)O ZINC000346431048 637126692 /nfs/dbraw/zinc/12/66/92/637126692.db2.gz ZODPUDKCGASCBZ-BDAKNGLRSA-N 0 0 237.303 0.719 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cn1cnc2ccccc21 ZINC000346437946 637137588 /nfs/dbraw/zinc/13/75/88/637137588.db2.gz XMUOBEWZHVMCKT-NXEZZACHSA-N 0 0 247.298 0.922 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@H](C)O)n1C ZINC000346438747 637138236 /nfs/dbraw/zinc/13/82/36/637138236.db2.gz XYSHJWJWKLAAHH-BDAKNGLRSA-N 0 0 210.277 0.833 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@@H](C)[C@@H](C)O)C1 ZINC000346452001 637142045 /nfs/dbraw/zinc/14/20/45/637142045.db2.gz FEZJTCNLROWKKR-NGZCFLSTSA-N 0 0 242.319 0.130 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1ccccc1O ZINC000346446891 637142062 /nfs/dbraw/zinc/14/20/62/637142062.db2.gz HXAJDJBCDLKLCL-DTWKUNHWSA-N 0 0 223.272 0.820 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346465052 637143816 /nfs/dbraw/zinc/14/38/16/637143816.db2.gz OISLGMRFLNJLHZ-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346465055 637143860 /nfs/dbraw/zinc/14/38/60/637143860.db2.gz OISLGMRFLNJLHZ-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)N[C@H](C)[C@@H](C)O ZINC000346472721 637145474 /nfs/dbraw/zinc/14/54/74/637145474.db2.gz RDEGCSKDOUSXME-GMSGAONNSA-N 0 0 239.319 0.465 10 0 BCAERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)O)n(C)n1 ZINC000346507090 637159219 /nfs/dbraw/zinc/15/92/19/637159219.db2.gz NRCDCTSJSTVGQO-HTQZYQBOSA-N 0 0 211.265 0.228 10 0 BCAERN CCc1nnsc1C(=O)N[C@H](C)[C@H](C)O ZINC000346489435 637159260 /nfs/dbraw/zinc/15/92/60/637159260.db2.gz WVCBCCRYGWDIOG-RITPCOANSA-N 0 0 229.305 0.600 10 0 BCAERN Cc1cccnc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346540589 637167213 /nfs/dbraw/zinc/16/72/13/637167213.db2.gz YTRRADDFMDRRGU-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042476726 637271813 /nfs/dbraw/zinc/27/18/13/637271813.db2.gz YDLBOIOTSYKZNJ-BDAKNGLRSA-N 0 0 243.307 0.243 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1COC[C@@H]1O ZINC000323558055 639134688 /nfs/dbraw/zinc/13/46/88/639134688.db2.gz IJSBWOWGWYOTKE-RGOKHQFPSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909160880 639158811 /nfs/dbraw/zinc/15/88/11/639158811.db2.gz XLQABUHNUQZKRA-KXUCPTDWSA-N 0 0 237.303 0.720 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909187043 639165838 /nfs/dbraw/zinc/16/58/38/639165838.db2.gz XECGFOLJZWBUGA-PRJMDXOYSA-N 0 0 245.229 0.329 10 0 BCAERN C[C@H](O)[C@@H](O)CN1CCCC[C@@H]1c1nc[nH]n1 ZINC000930601012 639816949 /nfs/dbraw/zinc/81/69/49/639816949.db2.gz QAXUUSBCQVTARZ-AEJSXWLSSA-N 0 0 240.307 0.073 10 0 BCAERN C[C@H](O)[C@H](O)CN1CCCC[C@@H]1c1nc[nH]n1 ZINC000930601020 639816976 /nfs/dbraw/zinc/81/69/76/639816976.db2.gz QAXUUSBCQVTARZ-IVZWLZJFSA-N 0 0 240.307 0.073 10 0 BCAERN Cc1nnc(COC(=O)[C@@H]2CC[C@H](C)O2)n1C ZINC000150838320 640161735 /nfs/dbraw/zinc/16/17/35/640161735.db2.gz WJIUPPAHNCHZSL-CBAPKCEASA-N 0 0 239.275 0.734 10 0 BCAERN Cc1ccc(CC[S@@](=O)CCO)cn1 ZINC000222380969 640483804 /nfs/dbraw/zinc/48/38/04/640483804.db2.gz JDKCHFKEYGHDRL-CQSZACIVSA-N 0 0 213.302 0.674 10 0 BCAERN CC[C@H](C)CC(=O)N1CCOC[C@@H]1CO ZINC000164487033 640486919 /nfs/dbraw/zinc/48/69/19/640486919.db2.gz GFEQVILVLKXZKB-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN CC[C@H](C)CC(=O)N1CCOC[C@H]1CO ZINC000164487265 640487891 /nfs/dbraw/zinc/48/78/91/640487891.db2.gz GFEQVILVLKXZKB-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)(C)OCCOC(=O)[C@H]1CNC(=O)C1 ZINC000164561589 640492261 /nfs/dbraw/zinc/49/22/61/640492261.db2.gz DVYRLGIXYFOPPJ-MRVPVSSYSA-N 0 0 229.276 0.481 10 0 BCAERN O=C(NC1CC1)c1cnc2nsnc2c1 ZINC000222605200 640496123 /nfs/dbraw/zinc/49/61/23/640496123.db2.gz WMIHUUGOEMGTKW-UHFFFAOYSA-N 0 0 220.257 0.979 10 0 BCAERN CC(=O)N1Cc2cccnc2[C@H](C(=O)N(C)C)C1 ZINC000222646621 640499301 /nfs/dbraw/zinc/49/93/01/640499301.db2.gz MKGRGDXEGIAFQZ-LLVKDONJSA-N 0 0 247.298 0.616 10 0 BCAERN C[C@H](Nc1cc(=O)[nH]cn1)[C@@H]1CCCO1 ZINC000165192497 640546180 /nfs/dbraw/zinc/54/61/80/640546180.db2.gz STKFGZOSVJMTRG-YUMQZZPRSA-N 0 0 209.249 0.749 10 0 BCAERN CC(=O)NC[C@H](C)OC(=O)[C@H]1CC[C@@H](C)O1 ZINC000157015294 640555458 /nfs/dbraw/zinc/55/54/58/640555458.db2.gz OASPTNXPFBSHQN-KHQFGBGNSA-N 0 0 229.276 0.622 10 0 BCAERN CCOC(=O)[C@@H](Cn1nc(C)cc1C)NC ZINC000045433553 640556408 /nfs/dbraw/zinc/55/64/08/640556408.db2.gz FSIQPCINRBHVHG-SNVBAGLBSA-N 0 0 225.292 0.651 10 0 BCAERN CCCN[C@](C)(Cn1ccnc1)C(=O)OC ZINC000045432216 640557273 /nfs/dbraw/zinc/55/72/73/640557273.db2.gz KRJBYDWPWQCFNG-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN C[NH2+][C@@](C)(CCn1nc(C)cc1C)C(=O)[O-] ZINC000045433790 640557729 /nfs/dbraw/zinc/55/77/29/640557729.db2.gz LJAXCHRYTSAHGD-NSHDSACASA-N 0 0 225.292 0.953 10 0 BCAERN COc1c2c(sc1C(=O)NCCO)CCC2 ZINC000223472632 640564658 /nfs/dbraw/zinc/56/46/58/640564658.db2.gz SXUOVEGQSNHTOD-UHFFFAOYSA-N 0 0 241.312 0.968 10 0 BCAERN CCOC(=O)[C@H](Cn1nc(C)nc1C)NC ZINC000045459548 640564807 /nfs/dbraw/zinc/56/48/07/640564807.db2.gz XEASCRZEPXOYDN-VIFPVBQESA-N 0 0 226.280 0.046 10 0 BCAERN CCc1nccn1C[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000045460451 640567711 /nfs/dbraw/zinc/56/77/11/640567711.db2.gz OYWSSZIAIRNDPC-SECBINFHSA-N 0 0 223.276 0.651 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)N1CCOCC1 ZINC000224777440 640643113 /nfs/dbraw/zinc/64/31/13/640643113.db2.gz KSUXXTCKCCIEFB-ZJUUUORDSA-N 0 0 228.292 0.332 10 0 BCAERN CCn1ncnc1Cc1csc(N)n1 ZINC000054498838 640704067 /nfs/dbraw/zinc/70/40/67/640704067.db2.gz TWXYPSIVNZHFPJ-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN Cc1nonc1CNCc1cnn(C)c1C ZINC000226384249 640759034 /nfs/dbraw/zinc/75/90/34/640759034.db2.gz BJZMKIDSDYCFFD-UHFFFAOYSA-N 0 0 221.264 0.710 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H](O)C1)n1ccnc1 ZINC000227843046 640851042 /nfs/dbraw/zinc/85/10/42/640851042.db2.gz CFRRKZKFGGSOJM-VHSXEESVSA-N 0 0 223.276 0.992 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)[C@@H](CC)C(=O)[O-] ZINC000227903396 640851852 /nfs/dbraw/zinc/85/18/52/640851852.db2.gz UEVDSVLMFRKPSY-MNOVXSKESA-N 0 0 247.335 0.959 10 0 BCAERN CCCCOC[C@H](O)CNCc1ccon1 ZINC000227894710 640852257 /nfs/dbraw/zinc/85/22/57/640852257.db2.gz GBKLNZBTNVIJPX-LLVKDONJSA-N 0 0 228.292 0.942 10 0 BCAERN CCCCOC[C@@H](O)CN1CC(O)(C(C)C)C1 ZINC000227913210 640854168 /nfs/dbraw/zinc/85/41/68/640854168.db2.gz QLOKAPRHYZNZBR-LBPRGKRZSA-N 0 0 245.363 0.867 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)(C)OC)C[C@H]1C ZINC000228303421 640869224 /nfs/dbraw/zinc/86/92/24/640869224.db2.gz HPJQOWDYLURRBK-BDAKNGLRSA-N 0 0 243.303 0.679 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC(F)(F)CO ZINC000228563927 640882027 /nfs/dbraw/zinc/88/20/27/640882027.db2.gz WKVGBOQBBFUGJI-HTQZYQBOSA-N 0 0 237.246 0.545 10 0 BCAERN CCOC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228699172 640890438 /nfs/dbraw/zinc/89/04/38/640890438.db2.gz IZVWWSVKQMWIGZ-IUCAKERBSA-N 0 0 229.276 0.290 10 0 BCAERN CC(C)Cc1c(N)n[nH]c1-c1c[nH]nn1 ZINC000087601696 640941106 /nfs/dbraw/zinc/94/11/06/640941106.db2.gz UKGNHXSURMNCJA-UHFFFAOYSA-N 0 0 206.253 0.976 10 0 BCAERN COC(=O)c1cnc(Cn2cnc(C=O)c2)cn1 ZINC000675062892 640954513 /nfs/dbraw/zinc/95/45/13/640954513.db2.gz UEJQBIDHBTXUOZ-UHFFFAOYSA-N 0 0 246.226 0.321 10 0 BCAERN CN(c1csc(C=O)c1)[C@H]1COC[C@@H]1O ZINC000675063985 640958856 /nfs/dbraw/zinc/95/88/56/640958856.db2.gz CZHFMFKTWHEHMU-UWVGGRQHSA-N 0 0 227.285 0.757 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)C[C@@H]2CO)o1 ZINC000675064053 640958893 /nfs/dbraw/zinc/95/88/93/640958893.db2.gz HOUSRWRIZXSNIB-SFYZADRCSA-N 0 0 211.217 0.024 10 0 BCAERN COC[C@H](C)C(=O)OCCc1cnccn1 ZINC000171489071 640980089 /nfs/dbraw/zinc/98/00/89/640980089.db2.gz JRGMTNQESUZDHP-VIFPVBQESA-N 0 0 224.260 0.845 10 0 BCAERN NC(=O)c1cnn(-c2ccc(C=O)cn2)c1 ZINC000087718066 640990815 /nfs/dbraw/zinc/99/08/15/640990815.db2.gz JFXSAXQDLDAYRW-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CCCNC(=O)C1 ZINC000230170663 641031727 /nfs/dbraw/zinc/03/17/27/641031727.db2.gz XTHJQJOMISETMB-UWVGGRQHSA-N 0 0 224.304 0.771 10 0 BCAERN CCOC(=O)[C@H](CCn1ccnc1)NC ZINC000062534931 641058398 /nfs/dbraw/zinc/05/83/98/641058398.db2.gz DTGKMYVUBDIIJD-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCOC(=O)[C@@H](CCn1ccnc1)NC ZINC000062534927 641057449 /nfs/dbraw/zinc/05/74/49/641057449.db2.gz DTGKMYVUBDIIJD-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN COC(=O)[C@H](CCn1cccn1)NC1CC1 ZINC000062535593 641057573 /nfs/dbraw/zinc/05/75/73/641057573.db2.gz MWPFCTBRAJUQNK-JTQLQIEISA-N 0 0 223.276 0.567 10 0 BCAERN COC(=O)[C@H](CCn1ccnc1)NC(C)C ZINC000062534959 641057862 /nfs/dbraw/zinc/05/78/62/641057862.db2.gz MUUTVEBRDIHDFG-JTQLQIEISA-N 0 0 225.292 0.813 10 0 BCAERN CC(C)[NH2+][C@H](CCn1ccnc1)C(=O)[O-] ZINC000062534972 641057874 /nfs/dbraw/zinc/05/78/74/641057874.db2.gz NPHMYEBKZBBGGB-SECBINFHSA-N 0 0 211.265 0.724 10 0 BCAERN CCN[C@H](CCn1cccn1)C(=O)OC ZINC000062535559 641058284 /nfs/dbraw/zinc/05/82/84/641058284.db2.gz LXRQMJMQQFFCTQ-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN C[NH2+][C@@H](CCn1nc(C)c(C)c1C)C(=O)[O-] ZINC000062536676 641059739 /nfs/dbraw/zinc/05/97/39/641059739.db2.gz KQKYNDNMVJRRSD-JTQLQIEISA-N 0 0 225.292 0.871 10 0 BCAERN Cc1cnn(CC[C@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000062535969 641060186 /nfs/dbraw/zinc/06/01/86/641060186.db2.gz PTEKSPJWEKOBBH-JTQLQIEISA-N 0 0 223.276 0.787 10 0 BCAERN CC(C)[NH2+][C@@H](CCn1cncn1)C(=O)[O-] ZINC000062535832 641060351 /nfs/dbraw/zinc/06/03/51/641060351.db2.gz HOOOCFQRGBCXLT-QMMMGPOBSA-N 0 0 212.253 0.119 10 0 BCAERN CCCCCNC(=O)[C@@H]1COC(=O)N1C ZINC000062634340 641067396 /nfs/dbraw/zinc/06/73/96/641067396.db2.gz MIELOBPIGBOGLR-QMMMGPOBSA-N 0 0 214.265 0.743 10 0 BCAERN COC1CC(Nc2ncnc3c2cnn3C)C1 ZINC000230597618 641071757 /nfs/dbraw/zinc/07/17/57/641071757.db2.gz BWJBWAUWQTYFET-UHFFFAOYSA-N 0 0 233.275 0.953 10 0 BCAERN CCCS(=O)(=O)NC1CC(OC)C1 ZINC000230724607 641091792 /nfs/dbraw/zinc/09/17/92/641091792.db2.gz PHMVRBHLXFTGJB-UHFFFAOYSA-N 0 0 207.295 0.493 10 0 BCAERN C[C@H]1CN(C(=O)c2c(N)cnn2C)C[C@H](C)O1 ZINC000087871526 641107759 /nfs/dbraw/zinc/10/77/59/641107759.db2.gz WDQCAERUELFDTP-YUMQZZPRSA-N 0 0 238.291 0.252 10 0 BCAERN COC[C@H](C)C(=O)Nc1cn(C)nc1C ZINC000172770509 641112015 /nfs/dbraw/zinc/11/20/15/641112015.db2.gz WFTGIRTZKNJJPW-ZETCQYMHSA-N 0 0 211.265 0.950 10 0 BCAERN Nc1cnc(CN2CCn3ccnc3C2)cn1 ZINC000231299425 641158497 /nfs/dbraw/zinc/15/84/97/641158497.db2.gz SRTHIKRAKSDFBW-UHFFFAOYSA-N 0 0 230.275 0.271 10 0 BCAERN C[NH2+][C@H](Cn1ncc2ccccc21)C(=O)[O-] ZINC000050528073 641175407 /nfs/dbraw/zinc/17/54/07/641175407.db2.gz ZYSJDVSMLATMMI-SECBINFHSA-N 0 0 219.244 0.709 10 0 BCAERN COC[C@H](C)C(=O)OC[C@@H]1CCCN1C(N)=O ZINC000174302194 641267273 /nfs/dbraw/zinc/26/72/73/641267273.db2.gz IDTBLGVPDJSHCC-IUCAKERBSA-N 0 0 244.291 0.355 10 0 BCAERN CCOCCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000174560713 641303963 /nfs/dbraw/zinc/30/39/63/641303963.db2.gz FHNNUVYJVVPWDN-SECBINFHSA-N 0 0 229.276 0.482 10 0 BCAERN OC[C@@H]1CN(c2nccnc2Cl)CCO1 ZINC000088092952 641313277 /nfs/dbraw/zinc/31/32/77/641313277.db2.gz BXGMWWWTKXXZMY-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN CC(C)C1(O)CN(C(=O)[C@@H]2CC[C@H](C)O2)C1 ZINC000088141941 641318200 /nfs/dbraw/zinc/31/82/00/641318200.db2.gz QCLSDMAXSZQXLU-UWVGGRQHSA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@H]1C(=O)[O-] ZINC000039941177 641501575 /nfs/dbraw/zinc/50/15/75/641501575.db2.gz XEGBCPOWLQGVHZ-YUMQZZPRSA-N 0 0 244.291 0.798 10 0 BCAERN CN(OCc1ccccc1)C(=O)[C@H]1CNC(=O)C1 ZINC000156265219 641602939 /nfs/dbraw/zinc/60/29/39/641602939.db2.gz KDMWWTNDPQZJDI-LLVKDONJSA-N 0 0 248.282 0.713 10 0 BCAERN CN(OCc1ccccc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000156265327 641604017 /nfs/dbraw/zinc/60/40/17/641604017.db2.gz KDMWWTNDPQZJDI-NSHDSACASA-N 0 0 248.282 0.713 10 0 BCAERN COC(=O)[C@](C)(Cn1cccn1)NC(C)C ZINC000045435123 641612339 /nfs/dbraw/zinc/61/23/39/641612339.db2.gz GUELFVFILZSLCU-NSHDSACASA-N 0 0 225.292 0.813 10 0 BCAERN CCN[C@@](C)(Cn1cncn1)C(=O)OCC ZINC000045435801 641612387 /nfs/dbraw/zinc/61/23/87/641612387.db2.gz BRUDECXRAYDBLI-JTQLQIEISA-N 0 0 226.280 0.209 10 0 BCAERN COC(=O)[C@H](Cn1cc(C)cn1)NC1CC1 ZINC000045436015 641612880 /nfs/dbraw/zinc/61/28/80/641612880.db2.gz RMMZTJSQCFLJGS-JTQLQIEISA-N 0 0 223.276 0.485 10 0 BCAERN CCOC(=O)[C@H](Cn1cncn1)NC(C)C ZINC000045435716 641613177 /nfs/dbraw/zinc/61/31/77/641613177.db2.gz HHHVIALUIYTOQW-VIFPVBQESA-N 0 0 226.280 0.208 10 0 BCAERN C[C@@](CCn1cncn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435860 641613324 /nfs/dbraw/zinc/61/33/24/641613324.db2.gz ZEBUFOHWOSQJBV-JTQLQIEISA-N 0 0 224.264 0.264 10 0 BCAERN COC(=O)[C@@](C)(Cn1cccn1)NC(C)C ZINC000045435126 641613404 /nfs/dbraw/zinc/61/34/04/641613404.db2.gz GUELFVFILZSLCU-LLVKDONJSA-N 0 0 225.292 0.813 10 0 BCAERN COCC(COC)OC(=O)[C@H]1CC[C@H](C)O1 ZINC000158706945 641646640 /nfs/dbraw/zinc/64/66/40/641646640.db2.gz SYRCNVVGBKXFCX-WCBMZHEXSA-N 0 0 232.276 0.759 10 0 BCAERN Cc1nc(Cl)cc(N2CCOC[C@@H]2CO)n1 ZINC000159132532 641667115 /nfs/dbraw/zinc/66/71/15/641667115.db2.gz MDLTWKOJXFUELX-QMMMGPOBSA-N 0 0 243.694 0.636 10 0 BCAERN CC(C)(C)OCC(=O)N1CCOC[C@@H]1CO ZINC000159150840 641667127 /nfs/dbraw/zinc/66/71/27/641667127.db2.gz AJDXJQCROASPBO-VIFPVBQESA-N 0 0 231.292 0.021 10 0 BCAERN O=C(CCC(F)(F)F)N1CCOC[C@@H]1CO ZINC000159144872 641667586 /nfs/dbraw/zinc/66/75/86/641667586.db2.gz CYQKWRHSWWJQFT-ZETCQYMHSA-N 0 0 241.209 0.549 10 0 BCAERN CCC(CC)C(=O)N1CCOC[C@@H]1CO ZINC000159156889 641668550 /nfs/dbraw/zinc/66/85/50/641668550.db2.gz LNISOTRPAQWGRB-JTQLQIEISA-N 0 0 215.293 0.642 10 0 BCAERN CCCCSCC(=O)N1CCOC[C@@H]1CO ZINC000159175943 641670552 /nfs/dbraw/zinc/67/05/52/641670552.db2.gz NOXYZKGJLIDBFI-JTQLQIEISA-N 0 0 247.360 0.739 10 0 BCAERN CC[C@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159165843 641670683 /nfs/dbraw/zinc/67/06/83/641670683.db2.gz INQDQBMWBJXSQN-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ccc(CN2CCOC[C@H]2CO)o1 ZINC000159258951 641673031 /nfs/dbraw/zinc/67/30/31/641673031.db2.gz QRRBMBLRJUYYMR-SNVBAGLBSA-N 0 0 211.261 0.781 10 0 BCAERN C#CCCCNC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000189554423 641810068 /nfs/dbraw/zinc/81/00/68/641810068.db2.gz YCPOEUYSTAGDLQ-SNVBAGLBSA-N 0 0 239.319 0.470 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccccc1O ZINC000076640905 641819405 /nfs/dbraw/zinc/81/94/05/641819405.db2.gz IFIKXMUAZCUXJB-IUCAKERBSA-N 0 0 207.229 0.780 10 0 BCAERN CCOCCONC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000190062399 641831638 /nfs/dbraw/zinc/83/16/38/641831638.db2.gz XIWLMGRUUMNZQS-ZJUUUORDSA-N 0 0 246.307 0.224 10 0 BCAERN CCS(=O)(=O)CCN1[C@H](C)COC[C@@H]1C ZINC000077370502 641849794 /nfs/dbraw/zinc/84/97/94/641849794.db2.gz VFRLKKXWGHLRRJ-AOOOYVTPSA-N 0 0 235.349 0.530 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCS(C)(=O)=O ZINC000077365984 641850069 /nfs/dbraw/zinc/85/00/69/641850069.db2.gz VXIZPIAZOAUNSS-DTORHVGOSA-N 0 0 221.322 0.140 10 0 BCAERN CCOC(=O)NNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190374632 641861549 /nfs/dbraw/zinc/86/15/49/641861549.db2.gz NWGJQZHCISGAQH-JGVFFNPUSA-N 0 0 230.264 0.579 10 0 BCAERN CC1(C)CC[C@H](COC(=O)[C@H]2CNC(=O)C2)O1 ZINC000190645041 641878608 /nfs/dbraw/zinc/87/86/08/641878608.db2.gz RVWZKUNPFWYFIS-RKDXNWHRSA-N 0 0 241.287 0.623 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@H]1CNC(=O)C1 ZINC000190710718 641881617 /nfs/dbraw/zinc/88/16/17/641881617.db2.gz ZRVHGVISDJOCLP-HTQZYQBOSA-N 0 0 215.249 0.091 10 0 BCAERN CC(=O)NC1CN(C(=O)C2=CCCCO2)C1 ZINC000191480128 641922590 /nfs/dbraw/zinc/92/25/90/641922590.db2.gz NMFRCIPVDGDTMQ-UHFFFAOYSA-N 0 0 224.260 0.028 10 0 BCAERN CC1(C)C[C@H]1C(=O)N1CCOC[C@H]1CO ZINC000232912751 642287366 /nfs/dbraw/zinc/28/73/66/642287366.db2.gz HNCSRXHOPLEVTL-BDAKNGLRSA-N 0 0 213.277 0.252 10 0 BCAERN COCCOCCn1cc(N)ccc1=O ZINC000037065636 642432336 /nfs/dbraw/zinc/43/23/36/642432336.db2.gz SSJTZRHBLQBGNS-UHFFFAOYSA-N 0 0 212.249 0.094 10 0 BCAERN CCS(=O)(=O)CCn1nc(C)c(N)c1C ZINC000037371228 642434001 /nfs/dbraw/zinc/43/40/01/642434001.db2.gz DJSXKGRDRGLLCZ-UHFFFAOYSA-N 0 0 231.321 0.517 10 0 BCAERN CSCCNC(=O)C[C@H](O)C(C)C ZINC000308192126 642484749 /nfs/dbraw/zinc/48/47/49/642484749.db2.gz OWVIJISSNASYTA-QMMMGPOBSA-N 0 0 205.323 0.873 10 0 BCAERN CN(C)S(=O)(=O)N(C)CC(F)(F)F ZINC000308236183 642518213 /nfs/dbraw/zinc/51/82/13/642518213.db2.gz WDCPBSUDAIPHCP-UHFFFAOYSA-N 0 0 220.216 0.287 10 0 BCAERN CCOCC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175289204 642670565 /nfs/dbraw/zinc/67/05/65/642670565.db2.gz SFPZSWKWWGRXDO-DTWKUNHWSA-N 0 0 202.250 0.991 10 0 BCAERN CCOC(=O)CCNC(=O)[C@H]1CCO[C@H]1CC ZINC000233664084 642683458 /nfs/dbraw/zinc/68/34/58/642683458.db2.gz PVUKAQUGTHUNAB-UWVGGRQHSA-N 0 0 243.303 0.871 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)CC(=O)OC ZINC000233929869 642709710 /nfs/dbraw/zinc/70/97/10/642709710.db2.gz OODMLNKGPADJTN-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(CCO)C1CC1 ZINC000233931192 642709917 /nfs/dbraw/zinc/70/99/17/642709917.db2.gz XYLRPWVVPYXKHY-QWRGUYRKSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](O)C1 ZINC000233933647 642710050 /nfs/dbraw/zinc/71/00/50/642710050.db2.gz OFGLBPAEFOXAGB-DCAQKATOSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCCNC(=O)C1 ZINC000233932897 642711139 /nfs/dbraw/zinc/71/11/39/642711139.db2.gz DIXDNHZDNUVBQB-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)CO ZINC000233942331 642712624 /nfs/dbraw/zinc/71/26/24/642712624.db2.gz QHBVOCUHAFNKLM-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN COC[C@@H](C)N1C(=O)[C@H](C)NC1=S ZINC000306190574 642730951 /nfs/dbraw/zinc/73/09/51/642730951.db2.gz QKLHPKKOHYLFAW-RITPCOANSA-N 0 0 202.279 0.127 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(N)=O)CO1 ZINC000306416949 642742176 /nfs/dbraw/zinc/74/21/76/642742176.db2.gz XIHKSIXULKYOJW-JGVFFNPUSA-N 0 0 244.291 0.402 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Oc1cnn(C)c1 ZINC000179923101 642757827 /nfs/dbraw/zinc/75/78/27/642757827.db2.gz NKMCLZFRGUBMMA-HTQZYQBOSA-N 0 0 224.216 0.135 10 0 BCAERN CC(C)(C#N)COC(=O)[C@@H]1CNC(=O)C1 ZINC000180157821 642775462 /nfs/dbraw/zinc/77/54/62/642775462.db2.gz SVBFRWLZLGZRFW-ZETCQYMHSA-N 0 0 210.233 0.215 10 0 BCAERN CN(C[C@H]([NH3+])C(=O)[O-])C(=O)OC(C)(C)C ZINC000238335807 642804150 /nfs/dbraw/zinc/80/41/50/642804150.db2.gz CYXPUTDJQQPSNF-LURJTMIESA-N 0 0 218.253 0.265 10 0 BCAERN CC[NH2+][C@@](Cn1cncn1)(C(=O)[O-])C1CC1 ZINC000068943162 642812617 /nfs/dbraw/zinc/81/26/17/642812617.db2.gz AXEWTUDRCGYIGN-SNVBAGLBSA-N 0 0 224.264 0.121 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2c(c1)OCCO2 ZINC000069273058 642844859 /nfs/dbraw/zinc/84/48/59/642844859.db2.gz AQEWMHVQDVFJLS-VHSXEESVSA-N 0 0 249.266 0.845 10 0 BCAERN [NH3+][C@@H](CCn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019386 642956108 /nfs/dbraw/zinc/95/61/08/642956108.db2.gz USQURACSBPDGPS-LURJTMIESA-N 0 0 237.181 0.704 10 0 BCAERN CC(=O)[C@@H]1CCCN(CCCS(C)(=O)=O)C1 ZINC000070074493 642961559 /nfs/dbraw/zinc/96/15/59/642961559.db2.gz IAJHTQQBQPZGTQ-LLVKDONJSA-N 0 0 247.360 0.722 10 0 BCAERN CN[C@](C)(CCn1ccc(C)n1)C(=O)OC ZINC000070686308 643059134 /nfs/dbraw/zinc/05/91/34/643059134.db2.gz LQFCHWMVUZZFEM-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@](C)(Cn1nccc1C)C(=O)OC ZINC000070686782 643059312 /nfs/dbraw/zinc/05/93/12/643059312.db2.gz RSLFZRABXQPBRO-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN Cc1ccnn1C[C@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000070686803 643060063 /nfs/dbraw/zinc/06/00/63/643060063.db2.gz DZIKDUKUZRSPAH-NSHDSACASA-N 0 0 223.276 0.787 10 0 BCAERN COC(=O)[C@@H](Cn1nccc1C)NC(C)C ZINC000070686952 643061112 /nfs/dbraw/zinc/06/11/12/643061112.db2.gz BNVUUFAOJYISDY-SNVBAGLBSA-N 0 0 225.292 0.731 10 0 BCAERN CN[C@@H](CCn1ncc(Cl)c1C)C(=O)OC ZINC000070704641 643066183 /nfs/dbraw/zinc/06/61/83/643066183.db2.gz QFEOUYHINJGVNB-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CC1(C)OCC2(CN(S(C)(=O)=O)C2)CO1 ZINC000070972040 643092023 /nfs/dbraw/zinc/09/20/23/643092023.db2.gz MUHZIARNOTVAEV-UHFFFAOYSA-N 0 0 235.305 0.031 10 0 BCAERN CC#CCCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000183961999 643186015 /nfs/dbraw/zinc/18/60/15/643186015.db2.gz PPCVSPIBWCKGTA-JTQLQIEISA-N 0 0 223.272 0.859 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000184110206 643193913 /nfs/dbraw/zinc/19/39/13/643193913.db2.gz DOVKKONBJJSELN-PRJMDXOYSA-N 0 0 216.233 0.659 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCC[C@@H](OC)C2 ZINC000234764190 643210600 /nfs/dbraw/zinc/21/06/00/643210600.db2.gz OQCWUKFUDOUDPJ-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N(C)CC1CC1)C(=O)[O-] ZINC000185061638 643262063 /nfs/dbraw/zinc/26/20/63/643262063.db2.gz UQFFIDSURQHCEG-JTQLQIEISA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@@H]1CN(C(=O)N2CCOCC2)C[C@H]1O ZINC000334180100 643265945 /nfs/dbraw/zinc/26/59/45/643265945.db2.gz DIGCJSPWPSORJK-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN C/C=C/C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000082275541 643290520 /nfs/dbraw/zinc/29/05/20/643290520.db2.gz JQBPYIUAIMUHAD-KXMPLOMGSA-N 0 0 224.304 0.496 10 0 BCAERN C#CCC(C)(C)COC(=O)[C@@H]1CNC(=O)C1 ZINC000185362404 643299855 /nfs/dbraw/zinc/29/98/55/643299855.db2.gz BEFVOUMWDAMXJZ-VIFPVBQESA-N 0 0 223.272 0.715 10 0 BCAERN CC(C)C(=O)CCCN1CC[C@@H]1C(N)=O ZINC000757142048 643302758 /nfs/dbraw/zinc/30/27/58/643302758.db2.gz GQECYZNKDJWZNE-SECBINFHSA-N 0 0 212.293 0.551 10 0 BCAERN CC1(C)CCN[C@@]2(CCS(=O)(=O)C2)O1 ZINC000757142232 643303738 /nfs/dbraw/zinc/30/37/38/643303738.db2.gz BNXNKBAGTVZIDH-VIFPVBQESA-N 0 0 219.306 0.290 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCC2(C)OCCO2)O1 ZINC000185509126 643319246 /nfs/dbraw/zinc/31/92/46/643319246.db2.gz DOBQPSPOGTWWDF-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(N)cc1F ZINC000757154479 643346387 /nfs/dbraw/zinc/34/63/87/643346387.db2.gz YHONJXYNNVZBMN-VIFPVBQESA-N 0 0 209.224 0.472 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cnc(Cl)s1 ZINC000757155243 643347021 /nfs/dbraw/zinc/34/70/21/643347021.db2.gz FNQMBSDDGJFASB-ZCFIWIBFSA-N 0 0 231.708 0.856 10 0 BCAERN COC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1 ZINC000757171747 643354481 /nfs/dbraw/zinc/35/44/81/643354481.db2.gz WLLCLBZEKZHCKT-FSPLSTOPSA-N 0 0 227.182 0.469 10 0 BCAERN CC(=O)[C@@H]1CCCN(CC(=O)NC2CC2)C1 ZINC000082644523 643360138 /nfs/dbraw/zinc/36/01/38/643360138.db2.gz RZWYOQWGCNOBCS-SNVBAGLBSA-N 0 0 224.304 0.566 10 0 BCAERN CC(=O)[C@H]1CCCN(CC(=O)NC(C)C)C1 ZINC000082644596 643360466 /nfs/dbraw/zinc/36/04/66/643360466.db2.gz UXTHIOUFZOKYPQ-NSHDSACASA-N 0 0 226.320 0.812 10 0 BCAERN CCNC(=O)CN1CCC[C@H](C(C)=O)C1 ZINC000082644505 643360518 /nfs/dbraw/zinc/36/05/18/643360518.db2.gz CDPCTJGVLUPGKP-JTQLQIEISA-N 0 0 212.293 0.424 10 0 BCAERN CC(=O)[C@H]1CCCN(CC(=O)NC2CC2)C1 ZINC000082644524 643360534 /nfs/dbraw/zinc/36/05/34/643360534.db2.gz RZWYOQWGCNOBCS-JTQLQIEISA-N 0 0 224.304 0.566 10 0 BCAERN COCCS(=O)(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000082645379 643363036 /nfs/dbraw/zinc/36/30/36/643363036.db2.gz XBAYOZYPNHKELX-SNVBAGLBSA-N 0 0 249.332 0.264 10 0 BCAERN CC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000082645391 643363734 /nfs/dbraw/zinc/36/37/34/643363734.db2.gz SEFXNZWECHQPRM-VIFPVBQESA-N 0 0 234.321 0.094 10 0 BCAERN CCOC(=O)[C@](N)(Cn1cccn1)C1CC1 ZINC000068943153 643432455 /nfs/dbraw/zinc/43/24/55/643432455.db2.gz PMVQMLHVTUCIBY-NSHDSACASA-N 0 0 223.276 0.554 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ccnc(N(C)C)n1 ZINC000336753481 643459530 /nfs/dbraw/zinc/45/95/30/643459530.db2.gz GRYIRALPDHXGEA-JGVFFNPUSA-N 0 0 210.281 0.146 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCc1nnc[nH]1 ZINC000234091156 643470132 /nfs/dbraw/zinc/47/01/32/643470132.db2.gz DBOPXCTXPRVXSX-DTWKUNHWSA-N 0 0 238.291 0.279 10 0 BCAERN C/C(=C/C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000255132413 643474868 /nfs/dbraw/zinc/47/48/68/643474868.db2.gz LHMSAGWFHWRISO-UMAGTOLTSA-N 0 0 238.331 0.790 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@H](CO)C(C)C ZINC000234100321 643484835 /nfs/dbraw/zinc/48/48/35/643484835.db2.gz IGWGLWYKFCSRKR-HBNTYKKESA-N 0 0 229.320 0.935 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(CC)CCO ZINC000234121034 643495028 /nfs/dbraw/zinc/49/50/28/643495028.db2.gz LAZMGXVJSFNWAH-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CC(CO)C1 ZINC000234124043 643496875 /nfs/dbraw/zinc/49/68/75/643496875.db2.gz NZPMUBYWGWCBQJ-NXEZZACHSA-N 0 0 213.277 0.252 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CC(C)(O)C1 ZINC000234123969 643497594 /nfs/dbraw/zinc/49/75/94/643497594.db2.gz SFBPGGPNTSIOMR-RKDXNWHRSA-N 0 0 213.277 0.395 10 0 BCAERN CCOC(=O)CN1CCC[C@@H](C(C)=O)C1 ZINC000082647205 643517655 /nfs/dbraw/zinc/51/76/55/643517655.db2.gz SQNMDBPHNQAXQC-SNVBAGLBSA-N 0 0 213.277 0.851 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCCO ZINC000234136482 643518486 /nfs/dbraw/zinc/51/84/86/643518486.db2.gz QRNDLLUATVHKGZ-RKDXNWHRSA-N 0 0 201.266 0.300 10 0 BCAERN CCc1c(N)n[nH]c1-c1cccc(=O)[nH]1 ZINC000234139170 643519313 /nfs/dbraw/zinc/51/93/13/643519313.db2.gz PDQIWVYGHZEVKA-UHFFFAOYSA-N 0 0 204.233 0.910 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC[C@H](C)O ZINC000234138990 643519385 /nfs/dbraw/zinc/51/93/85/643519385.db2.gz IGVJJVUSSIYGQV-DJLDLDEBSA-N 0 0 201.266 0.299 10 0 BCAERN CN[C@@](C)(C[C@H](C)n1cncn1)C(=O)OC ZINC000082800459 643526340 /nfs/dbraw/zinc/52/63/40/643526340.db2.gz NZUHQWPNQLZNCS-WPRPVWTQSA-N 0 0 226.280 0.380 10 0 BCAERN Cc1cnnc(N[C@@H]2CCCNC2=O)c1 ZINC000235924070 643547290 /nfs/dbraw/zinc/54/72/90/643547290.db2.gz GKLBUXNTKDILKQ-MRVPVSSYSA-N 0 0 206.249 0.476 10 0 BCAERN CCc1occc1C(=O)N1CCOC[C@@H]1CO ZINC000234200809 643579230 /nfs/dbraw/zinc/57/92/30/643579230.db2.gz CRQLJQQHWNNQNT-VIFPVBQESA-N 0 0 239.271 0.675 10 0 BCAERN NC(=O)c1nc2n(n1)[C@H]1CCC[C@H]1CN2 ZINC000236180401 643609076 /nfs/dbraw/zinc/60/90/76/643609076.db2.gz QSRLJMLCIXOENG-WDSKDSINSA-N 0 0 207.237 0.144 10 0 BCAERN Nc1cccc([C@H]2CCNc3nnnn32)c1 ZINC000236387078 643661632 /nfs/dbraw/zinc/66/16/32/643661632.db2.gz AMXULRYEZCEPQD-SECBINFHSA-N 0 0 216.248 0.660 10 0 BCAERN CCn1cncc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000085185547 643689083 /nfs/dbraw/zinc/68/90/83/643689083.db2.gz SCDOZZTWCIWQRW-HTQZYQBOSA-N 0 0 209.249 0.291 10 0 BCAERN Nc1cccc(C(=O)N[C@H]2CCCNC2=O)c1 ZINC000050397084 643695874 /nfs/dbraw/zinc/69/58/74/643695874.db2.gz JRQWIIKTKCXWSU-JTQLQIEISA-N 0 0 233.271 0.277 10 0 BCAERN CS[C@@H](CO)[C@@H](C)NC(=O)n1ccnc1 ZINC000228450798 644126534 /nfs/dbraw/zinc/12/65/34/644126534.db2.gz GDXMUIXGCUPWLW-SFYZADRCSA-N 0 0 229.305 0.553 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@H]1CCCO[C@H]1C ZINC000192289997 644143400 /nfs/dbraw/zinc/14/34/00/644143400.db2.gz DQQKVLHGSUYZFT-YIZRAAEISA-N 0 0 230.260 0.906 10 0 BCAERN Cc1c([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cnn1C ZINC000086553081 644148293 /nfs/dbraw/zinc/14/82/93/644148293.db2.gz BYKRYULDRUMKLO-IUCAKERBSA-N 0 0 209.249 0.116 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H]1CCn1cncn1 ZINC000086547948 644148457 /nfs/dbraw/zinc/14/84/57/644148457.db2.gz PGTQDLBXGMHGIP-SCZZXKLOSA-N 0 0 224.264 0.250 10 0 BCAERN Cc1c([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cnn1C ZINC000086553084 644148560 /nfs/dbraw/zinc/14/85/60/644148560.db2.gz BYKRYULDRUMKLO-RKDXNWHRSA-N 0 0 209.249 0.116 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H]1CCn1cncn1 ZINC000086547945 644148752 /nfs/dbraw/zinc/14/87/52/644148752.db2.gz PGTQDLBXGMHGIP-WCBMZHEXSA-N 0 0 224.264 0.250 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCn1ccnc1 ZINC000086547931 644149245 /nfs/dbraw/zinc/14/92/45/644149245.db2.gz QUDPMNZARSRTLY-ONGXEEELSA-N 0 0 223.276 0.855 10 0 BCAERN CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2cncn2)C1 ZINC000086626837 644156723 /nfs/dbraw/zinc/15/67/23/644156723.db2.gz KEWGECZLYSHPAB-WPRPVWTQSA-N 0 0 224.264 0.436 10 0 BCAERN C[C@H](OC(=O)Cc1cnn(C)c1)[C@@H]1CCOC1 ZINC000079177778 644159304 /nfs/dbraw/zinc/15/93/04/644159304.db2.gz NZPVLZAJUYRPIS-GXSJLCMTSA-N 0 0 238.287 0.931 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000193209028 644222784 /nfs/dbraw/zinc/22/27/84/644222784.db2.gz IKABFMNLWRNRBQ-UTINFBMNSA-N 0 0 242.271 0.764 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC[C@H]1c1cncnc1 ZINC000074182545 644307606 /nfs/dbraw/zinc/30/76/06/644307606.db2.gz HRFILBOUBKFUPZ-DTWKUNHWSA-N 0 0 207.233 0.254 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)C(F)(F)F ZINC000081562143 644331155 /nfs/dbraw/zinc/33/11/55/644331155.db2.gz TWEGKXNUWFWBBT-PHDIDXHHSA-N 0 0 211.183 0.968 10 0 BCAERN COc1ccc(COC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000194763630 644344159 /nfs/dbraw/zinc/34/41/59/644344159.db2.gz GPRVVJFHPYYGGV-JTQLQIEISA-N 0 0 249.266 0.875 10 0 BCAERN O=C(OCc1cccnc1)[C@@H]1CNC(=O)C1 ZINC000194762561 644345096 /nfs/dbraw/zinc/34/50/96/644345096.db2.gz KEHDTNUTSHFTHD-VIFPVBQESA-N 0 0 220.228 0.261 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](C)C1CC1 ZINC000194792318 644348514 /nfs/dbraw/zinc/34/85/14/644348514.db2.gz MHMIOUQQDONDFW-OIBJUYFYSA-N 0 0 242.344 0.823 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)c1ccc(F)cc1 ZINC000087196675 644483520 /nfs/dbraw/zinc/48/35/20/644483520.db2.gz FGIUJQIJKSDCJB-UHFFFAOYSA-N 0 0 241.247 0.964 10 0 BCAERN COCCC(=O)N[C@@H]1CC[C@@]2(CO)C[C@@H]12 ZINC000685946232 644517732 /nfs/dbraw/zinc/51/77/32/644517732.db2.gz GGLHNCGTIMUTTC-NGZCFLSTSA-N 0 0 213.277 0.300 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1CSC(=O)N1 ZINC000245420836 644524943 /nfs/dbraw/zinc/52/49/43/644524943.db2.gz CJTQNQAHBZMYAL-GJMOJQLCSA-N 0 0 244.316 0.447 10 0 BCAERN Nc1ccn(CC(=O)NCC(F)(F)F)n1 ZINC000049309957 644536130 /nfs/dbraw/zinc/53/61/30/644536130.db2.gz JOHNHECCPPWBIM-UHFFFAOYSA-N 0 0 222.170 0.144 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089394299 644548574 /nfs/dbraw/zinc/54/85/74/644548574.db2.gz GWLFTQYDCPXIDS-OPRDCNLKSA-N 0 0 242.319 0.731 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CCCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089401606 644549001 /nfs/dbraw/zinc/54/90/01/644549001.db2.gz GWLFTQYDCPXIDS-IVZWLZJFSA-N 0 0 242.319 0.731 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2cccc(F)n2)C1=O ZINC000090032778 644576084 /nfs/dbraw/zinc/57/60/84/644576084.db2.gz XFSDBTDJVPCKIS-SSDOTTSWSA-N 0 0 237.234 0.780 10 0 BCAERN NC(=O)[C@@H]1COCCN1CCc1cccs1 ZINC000092231020 644649801 /nfs/dbraw/zinc/64/98/01/644649801.db2.gz AHWHLPPTJXNRCK-JTQLQIEISA-N 0 0 240.328 0.477 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H]1CCO[C@@H]1C ZINC000248745134 644697442 /nfs/dbraw/zinc/69/74/42/644697442.db2.gz SBZKQLXCFOSVDQ-LURQLKTLSA-N 0 0 228.244 0.516 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000248873255 644700878 /nfs/dbraw/zinc/70/08/78/644700878.db2.gz IKABFMNLWRNRBQ-XFWSIPNHSA-N 0 0 242.271 0.764 10 0 BCAERN CN[C@H](C)c1nc([C@@H]2CN3CCN2CC3)no1 ZINC000094506373 644718283 /nfs/dbraw/zinc/71/82/83/644718283.db2.gz JTTYTPORRDQBPU-BDAKNGLRSA-N 0 0 237.307 0.022 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)C)C[C@@H]1C ZINC000094818323 644729904 /nfs/dbraw/zinc/72/99/04/644729904.db2.gz ZZAPMELIKOADOG-IUCAKERBSA-N 0 0 213.277 0.910 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cn[nH]c2)C[C@@H]1C ZINC000094853895 644730650 /nfs/dbraw/zinc/73/06/50/644730650.db2.gz ZNOUDEDNVSLYMP-CBAPKCEASA-N 0 0 237.259 0.291 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)CSC)C[C@@H]1C ZINC000094818719 644730817 /nfs/dbraw/zinc/73/08/17/644730817.db2.gz SGNUVVHDBHOWHR-YUMQZZPRSA-N 0 0 231.317 0.617 10 0 BCAERN [NH3+]C1(c2ncc(Br)c(=O)[n-]2)CC1 ZINC000757122052 644863640 /nfs/dbraw/zinc/86/36/40/644863640.db2.gz NZSKPVQKFVUIFD-UHFFFAOYSA-N 0 0 230.065 0.893 10 0 BCAERN CCOCC(=O)c1nc(CO)cs1 ZINC000757121839 644864111 /nfs/dbraw/zinc/86/41/11/644864111.db2.gz BZHQYCKTSSYVMG-UHFFFAOYSA-N 0 0 201.247 0.855 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCO[C@@H]1CC)C(=O)OC ZINC000304554941 644915082 /nfs/dbraw/zinc/91/50/82/644915082.db2.gz VBDIDNGYEIWBGA-KXUCPTDWSA-N 0 0 243.303 0.869 10 0 BCAERN CC[C@@](C)(NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000304593376 644919748 /nfs/dbraw/zinc/91/97/48/644919748.db2.gz PPSKTIIDQRCEPZ-JXVAYASWSA-N 0 0 224.304 0.803 10 0 BCAERN CCNC(=O)NCCCOC(=O)[C@@H](C)COC ZINC000105555092 645335945 /nfs/dbraw/zinc/33/59/45/645335945.db2.gz XHOOYDISGQAQAA-VIFPVBQESA-N 0 0 246.307 0.521 10 0 BCAERN O=C(NOC1CCCC1)[C@H]1CNC(=O)C1 ZINC000135133051 645877292 /nfs/dbraw/zinc/87/72/92/645877292.db2.gz RWIXAJVUCOJDJL-SSDOTTSWSA-N 0 0 212.249 0.113 10 0 BCAERN CN1C[C@H](CNC(=O)Nc2ncccn2)CC1=O ZINC000828084359 645912438 /nfs/dbraw/zinc/91/24/38/645912438.db2.gz YQNBTGJUPLFKCB-QMMMGPOBSA-N 0 0 249.274 0.076 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)C[C@@H](N)C(F)F ZINC000724772933 711612060 /nfs/dbraw/zinc/61/20/60/711612060.db2.gz VEPNCYXPMOYOGV-JGVFFNPUSA-N 0 0 236.262 0.606 10 0 BCAERN O=C(n1ccnc1)N1CC[C@@H]2OCC[C@@H]2C1 ZINC000724831656 711617147 /nfs/dbraw/zinc/61/71/47/711617147.db2.gz OZTJRXGYRNYCFX-ZJUUUORDSA-N 0 0 221.260 0.962 10 0 BCAERN C=CC(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1 ZINC000725628774 711667589 /nfs/dbraw/zinc/66/75/89/711667589.db2.gz ZLVZPLDZQSLNED-KWQFWETISA-N 0 0 208.261 0.286 10 0 BCAERN COCCNC(=S)N1CCOC[C@@H]1C ZINC000135952171 711670259 /nfs/dbraw/zinc/67/02/59/711670259.db2.gz WZNCECJHPCGFCF-QMMMGPOBSA-N 0 0 218.322 0.228 10 0 BCAERN FC(F)(F)c1ccnc(N[C@@H]2CNOC2)n1 ZINC000722488067 711759555 /nfs/dbraw/zinc/75/95/55/711759555.db2.gz ZUQCLXSHLSASHS-RXMQYKEDSA-N 0 0 234.181 0.811 10 0 BCAERN CCCc1nccnc1N[C@@H]1CNOC1 ZINC000722475937 711758806 /nfs/dbraw/zinc/75/88/06/711758806.db2.gz IELRTEFNCPAWHC-MRVPVSSYSA-N 0 0 208.265 0.744 10 0 BCAERN Clc1cncc(N[C@@H]2CNOC2)n1 ZINC000722485286 711759419 /nfs/dbraw/zinc/75/94/19/711759419.db2.gz CMJDZILOYCRVEZ-RXMQYKEDSA-N 0 0 200.629 0.445 10 0 BCAERN COC[C@@H](C)C(=O)OCc1cnn(C)c1 ZINC000170906244 711896893 /nfs/dbraw/zinc/89/68/93/711896893.db2.gz JSHOUIPIABNYAS-MRVPVSSYSA-N 0 0 212.249 0.746 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N1CC=CCN1 ZINC000705206058 712124010 /nfs/dbraw/zinc/12/40/10/712124010.db2.gz UQAMBTNEBOSORQ-JTQLQIEISA-N 0 0 210.277 0.849 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1nccnc1F ZINC000706098485 712140387 /nfs/dbraw/zinc/14/03/87/712140387.db2.gz KGOIMYCEGBCPPD-HTQZYQBOSA-N 0 0 211.240 0.965 10 0 BCAERN Cn1nc(CSC[C@@H](O)CO)cc1Cl ZINC000706163047 712141556 /nfs/dbraw/zinc/14/15/56/712141556.db2.gz FILNPUJKCWSOAP-ZETCQYMHSA-N 0 0 236.724 0.660 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N[C@H]1CCOC[C@@H]1O ZINC000706743528 712153968 /nfs/dbraw/zinc/15/39/68/712153968.db2.gz HKHGTQUMBKIDSV-DCAQKATOSA-N 0 0 243.303 0.212 10 0 BCAERN CCOCC(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707809103 712179377 /nfs/dbraw/zinc/17/93/77/712179377.db2.gz WXTQAFBTNKZWQR-SNVBAGLBSA-N 0 0 213.277 0.851 10 0 BCAERN CCOC(CC(=O)N(C)[C@H](C)C(N)=O)OCC ZINC000711089997 712279650 /nfs/dbraw/zinc/27/96/50/712279650.db2.gz HFDNGTMMULDBEF-MRVPVSSYSA-N 0 0 246.307 0.108 10 0 BCAERN CN(C)Cc1cnc(CN[C@@H]2C[C@H]2CO)s1 ZINC000378682943 712357335 /nfs/dbraw/zinc/35/73/35/712357335.db2.gz YLYDQOMAUWDNGP-WCBMZHEXSA-N 0 0 241.360 0.675 10 0 BCAERN CO[C@@H](CNC(=O)n1ccnc1)C1CC1 ZINC000378783091 712360347 /nfs/dbraw/zinc/36/03/47/712360347.db2.gz ONPOYXRNVPUGID-VIFPVBQESA-N 0 0 209.249 0.866 10 0 BCAERN CC[C@@H](NC(=O)c1ccc(F)cc1N)C(N)=O ZINC000379308464 712373118 /nfs/dbraw/zinc/37/31/18/712373118.db2.gz XJSVGQKWKFCZBI-SECBINFHSA-N 0 0 239.250 0.402 10 0 BCAERN COC[C@@H](C)C(=O)NOCCSC ZINC000379401998 712382497 /nfs/dbraw/zinc/38/24/97/712382497.db2.gz MAEHZGVESKNFFI-SSDOTTSWSA-N 0 0 207.295 0.680 10 0 BCAERN O=S(=O)(CCCC1CC1)NCC1CC(O)C1 ZINC000714958165 712503277 /nfs/dbraw/zinc/50/32/77/712503277.db2.gz VFRVIVGMRQGLHL-UHFFFAOYSA-N 0 0 247.360 0.867 10 0 BCAERN C[C@H](NC[C@@H]1COC(C)(C)O1)c1cn(C)nn1 ZINC000715836029 712534442 /nfs/dbraw/zinc/53/44/42/712534442.db2.gz ILRWIZIBFVXSSF-DTWKUNHWSA-N 0 0 240.307 0.617 10 0 BCAERN C[C@@H](N[C@@H](C)c1cn(C)nn1)C(=O)NC1CC1 ZINC000715881009 712539081 /nfs/dbraw/zinc/53/90/81/712539081.db2.gz WPKONOKWGKUQMT-JGVFFNPUSA-N 0 0 237.307 0.133 10 0 BCAERN CCOC(=O)CCN[C@H](C)c1cn(C)nn1 ZINC000715880229 712539327 /nfs/dbraw/zinc/53/93/27/712539327.db2.gz VMISVLXNRZVSMJ-MRVPVSSYSA-N 0 0 226.280 0.419 10 0 BCAERN COCCOC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000379824266 712613256 /nfs/dbraw/zinc/61/32/56/712613256.db2.gz VTOFSKKLYFHSJT-IUCAKERBSA-N 0 0 217.265 0.520 10 0 BCAERN CC(C)c1nccnc1NC[C@@H](O)[C@H](C)O ZINC000717344853 712649152 /nfs/dbraw/zinc/64/91/52/712649152.db2.gz CDEPAXZAIWGJIW-DTWKUNHWSA-N 0 0 225.292 0.754 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)C1 ZINC000718435099 712761057 /nfs/dbraw/zinc/76/10/57/712761057.db2.gz QWTMEHDDKQMSFI-IVZWLZJFSA-N 0 0 229.320 0.935 10 0 BCAERN Cc1conc1CN[C@H]1CCC(=O)N[C@@H]1C ZINC000720345136 712832133 /nfs/dbraw/zinc/83/21/33/712832133.db2.gz NKTYIYKVZFVYCN-BDAKNGLRSA-N 0 0 223.276 0.740 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720547200 712850407 /nfs/dbraw/zinc/85/04/07/712850407.db2.gz KCLCBRWMAXQCIA-HTQZYQBOSA-N 0 0 225.296 0.974 10 0 BCAERN O=C(NC[C@H]1C[C@H](O)C1)N1CCCCC1 ZINC000720958223 712882847 /nfs/dbraw/zinc/88/28/47/712882847.db2.gz VVEJYLKFRXGKBG-MGCOHNPYSA-N 0 0 212.293 0.953 10 0 BCAERN CCCOc1nccnc1N[C@@H]1CNOC1 ZINC000722503255 710713845 /nfs/dbraw/zinc/71/38/45/710713845.db2.gz SVOKVGAXBIRDSB-MRVPVSSYSA-N 0 0 224.264 0.581 10 0 BCAERN CCOC(=O)c1cccnc1N[C@H]1CNOC1 ZINC000722502878 710714667 /nfs/dbraw/zinc/71/46/67/710714667.db2.gz PPGRNHMRBXLIJH-QMMMGPOBSA-N 0 0 237.259 0.574 10 0 BCAERN N[C@H](CC(=O)NCC[C@@H]1CCCO1)C(F)F ZINC000724770910 710746209 /nfs/dbraw/zinc/74/62/09/710746209.db2.gz IHXIXCJLFWPNHZ-JGVFFNPUSA-N 0 0 236.262 0.654 10 0 BCAERN Cn1nc(C(=O)NC[C@H](O)C(C)(C)C)cc1N ZINC000725163602 710755358 /nfs/dbraw/zinc/75/53/58/710755358.db2.gz RQVYOIJOCVWHME-QMMMGPOBSA-N 0 0 240.307 0.139 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](c2nc(N(C)C)no2)C1 ZINC000722648953 711463146 /nfs/dbraw/zinc/46/31/46/711463146.db2.gz OFQWFODFNJMQPN-RNFRBKRXSA-N 0 0 224.264 0.723 10 0 BCAERN Cc1nn(Cc2cn(C)nn2)c(C)c1N ZINC000235952992 711486951 /nfs/dbraw/zinc/48/69/51/711486951.db2.gz OOYNCSFEFHEQIX-UHFFFAOYSA-N 0 0 206.253 0.259 10 0 BCAERN Cc1cn(C)nc1CNc1ncnc2nc[nH]c21 ZINC000723527168 711515341 /nfs/dbraw/zinc/51/53/41/711515341.db2.gz YBUDPDMOKSVCSS-UHFFFAOYSA-N 0 0 243.274 0.959 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCOC ZINC000723676958 711533680 /nfs/dbraw/zinc/53/36/80/711533680.db2.gz YDJPBMXEKXPRTQ-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN COCCNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000723714007 711535317 /nfs/dbraw/zinc/53/53/17/711535317.db2.gz LFEYGEFWLYYVDT-GFCCVEGCSA-N 0 0 235.283 0.891 10 0 BCAERN CC[C@H](NC(=O)C[C@@H]1C[C@H]1C1CC1)C(N)=O ZINC000723888889 711543473 /nfs/dbraw/zinc/54/34/73/711543473.db2.gz IOYBXTNIZUGHJY-GUBZILKMSA-N 0 0 224.304 0.803 10 0 BCAERN CC[C@@H](C[C@@H](C)O)NC(=O)[C@@H]1CCCO1 ZINC000716947256 711589027 /nfs/dbraw/zinc/58/90/27/711589027.db2.gz NGHIALASPQMURC-UTLUCORTSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@H](NC(=O)c1cc(N)nn1C)[C@@H]1CCCO1 ZINC000725165167 711658436 /nfs/dbraw/zinc/65/84/36/711658436.db2.gz ZVSDFHIHCDIVAE-CBAPKCEASA-N 0 0 238.291 0.300 10 0 BCAERN CC(=O)CCN1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000725694389 711673838 /nfs/dbraw/zinc/67/38/38/711673838.db2.gz UECKICIBWRGECF-VHSXEESVSA-N 0 0 231.317 0.084 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@H]2CO)c(C)o1 ZINC000168542362 711684556 /nfs/dbraw/zinc/68/45/56/711684556.db2.gz OTRHYIJUAOAEPY-SNVBAGLBSA-N 0 0 239.271 0.730 10 0 BCAERN O=C([C@@H]1Cc2ccccc21)N1CCOC[C@@H]1CO ZINC000168511067 711684562 /nfs/dbraw/zinc/68/45/62/711684562.db2.gz XCYRRLGBPWOKDN-WCQYABFASA-N 0 0 247.294 0.546 10 0 BCAERN C[C@H](NC(=O)c1ncoc1CN)C1CC1 ZINC000721384759 711719320 /nfs/dbraw/zinc/71/93/20/711719320.db2.gz MULMBHLUTGISSK-LURJTMIESA-N 0 0 209.249 0.662 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1ncoc1CN ZINC000721390938 711737074 /nfs/dbraw/zinc/73/70/74/711737074.db2.gz GUUPAUDFAYLJML-SSDOTTSWSA-N 0 0 211.265 0.908 10 0 BCAERN Cn1c2ccccc2nc1N[C@H]1CNOC1 ZINC000722473213 711758440 /nfs/dbraw/zinc/75/84/40/711758440.db2.gz VDNUNSVQBVFEFF-QMMMGPOBSA-N 0 0 218.260 0.889 10 0 BCAERN c1cc2c(ncnc2N[C@@H]2CNOC2)[nH]1 ZINC000722502685 711760135 /nfs/dbraw/zinc/76/01/35/711760135.db2.gz ZJPCBCLAHVCYRZ-ZCFIWIBFSA-N 0 0 205.221 0.273 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229635246 711838758 /nfs/dbraw/zinc/83/87/58/711838758.db2.gz ZTXKGWHJWMYGIF-KCJUWKMLSA-N 0 0 235.287 0.500 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000701834732 711863188 /nfs/dbraw/zinc/86/31/88/711863188.db2.gz SGGCBIPPSDKPRW-POYBYMJQSA-N 0 0 209.249 0.284 10 0 BCAERN CCOC(=O)/C=C/CN1CCn2ccnc2C1 ZINC000131133945 711904581 /nfs/dbraw/zinc/90/45/81/711904581.db2.gz GBENVQDMEQOOEX-ONEGZZNKSA-N 0 0 235.287 0.818 10 0 BCAERN CC1(C)CC(C(=O)N[C@H]2CCOC[C@H]2O)C1 ZINC000706733727 711923221 /nfs/dbraw/zinc/92/32/21/711923221.db2.gz DJMYEYNSHGBZBE-VHSXEESVSA-N 0 0 227.304 0.689 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)C2=COCCO2)C1 ZINC000707832288 711945578 /nfs/dbraw/zinc/94/55/78/711945578.db2.gz GCUKCBWJLDQJFE-SNVBAGLBSA-N 0 0 239.271 0.702 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CO ZINC000700388891 711991371 /nfs/dbraw/zinc/99/13/71/711991371.db2.gz GPKZZGJOAZPLHS-GHMZBOCLSA-N 0 0 242.319 0.389 10 0 BCAERN Cc1cc(=O)[nH]c(CSC[C@@H](O)CO)n1 ZINC000700425050 711992831 /nfs/dbraw/zinc/99/28/31/711992831.db2.gz BSKQPHWLHMVUFO-ZETCQYMHSA-N 0 0 230.289 0.077 10 0 BCAERN O=C(Nc1nc[nH]n1)[C@@H]1Cc2ccccc2CO1 ZINC000700484645 711994868 /nfs/dbraw/zinc/99/48/68/711994868.db2.gz QGGXXQUFMHRBDS-JTQLQIEISA-N 0 0 244.254 0.885 10 0 BCAERN Cc1cc(=O)[nH]c(C[NH2+][C@@H](CO)C(C)(C)C)n1 ZINC000700460783 711996122 /nfs/dbraw/zinc/99/61/22/711996122.db2.gz WFHMZGAVKMMFLX-VIFPVBQESA-N 0 0 239.319 0.987 10 0 BCAERN Cc1cc(=O)[nH]c(C[NH2+][C@@](C)(CO)C(C)C)n1 ZINC000700461719 711996165 /nfs/dbraw/zinc/99/61/65/711996165.db2.gz LTLSKIMRYPNBGS-LBPRGKRZSA-N 0 0 239.319 0.987 10 0 BCAERN O=C([C@@H](O)c1ccccc1)N1CC[C@@H](CCO)C1 ZINC000700577586 711997664 /nfs/dbraw/zinc/99/76/64/711997664.db2.gz UGYBKWZWFWRTAV-AAEUAGOBSA-N 0 0 249.310 0.951 10 0 BCAERN O=C(NCCCO)[C@H]1Cc2ccccc2CO1 ZINC000700698539 712003602 /nfs/dbraw/zinc/00/36/02/712003602.db2.gz KIYNTJYOQGDZBK-GFCCVEGCSA-N 0 0 235.283 0.627 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CO1)C(N)=O ZINC000700639887 712003855 /nfs/dbraw/zinc/00/38/55/712003855.db2.gz ANHVHDCDXCBDNR-KCJUWKMLSA-N 0 0 248.282 0.118 10 0 BCAERN COC(=O)N(C)CCN(C)C(=O)n1ccnc1 ZINC000700704467 712003905 /nfs/dbraw/zinc/00/39/05/712003905.db2.gz WZWPTKCRJVEGSD-UHFFFAOYSA-N 0 0 240.263 0.481 10 0 BCAERN COC1(C(=O)N[C@@H](C)[C@@H](C)O)CCCC1 ZINC000700868830 712009089 /nfs/dbraw/zinc/00/90/89/712009089.db2.gz UNOVPQSOQMCLRX-DTWKUNHWSA-N 0 0 215.293 0.831 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)NCC2CC2)C[C@@H]1C ZINC000700973472 712011222 /nfs/dbraw/zinc/01/12/22/712011222.db2.gz KCLHNDMLMBLZOR-WCBMZHEXSA-N 0 0 240.303 0.847 10 0 BCAERN O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCOC[C@H]1CO ZINC000702387155 712050465 /nfs/dbraw/zinc/05/04/65/712050465.db2.gz ROULZBUBEZDJCA-VPOLOUISSA-N 0 0 225.288 0.252 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@](C)(CO)OC ZINC000702509437 712052935 /nfs/dbraw/zinc/05/29/35/712052935.db2.gz XQOPZAUTBDTEMP-NHCYSSNCSA-N 0 0 245.319 0.315 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N1C[C@@H]2CCC[C@H]21 ZINC000706744223 712154026 /nfs/dbraw/zinc/15/40/26/712154026.db2.gz HMMULGABIUKGLB-DTWKUNHWSA-N 0 0 241.316 0.891 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000706744299 712154126 /nfs/dbraw/zinc/15/41/26/712154126.db2.gz ZFPDVRZOEYHQIR-MMWGEVLESA-N 0 0 243.303 0.068 10 0 BCAERN COC(OC)C(=O)NC1CC(SC)C1 ZINC000707288678 712168304 /nfs/dbraw/zinc/16/83/04/712168304.db2.gz NZBOMWVOJQCDIY-UHFFFAOYSA-N 0 0 219.306 0.616 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000707840465 712179943 /nfs/dbraw/zinc/17/99/43/712179943.db2.gz UQIVQKLDLHUCOM-JTQLQIEISA-N 0 0 235.287 0.861 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000707836852 712179946 /nfs/dbraw/zinc/17/99/46/712179946.db2.gz OZHFEFCCWZREPT-JTQLQIEISA-N 0 0 235.287 0.861 10 0 BCAERN O=C(N[C@@H]1CCN(C2CCC2)C1=O)n1ccnc1 ZINC000708634288 712195795 /nfs/dbraw/zinc/19/57/95/712195795.db2.gz UBFMZKQYFWTMNC-SNVBAGLBSA-N 0 0 248.286 0.594 10 0 BCAERN CO[C@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)C1CCC1 ZINC000708658302 712196489 /nfs/dbraw/zinc/19/64/89/712196489.db2.gz PVVMFYKACLLDQS-USWWRNFRSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@@H]1CN(Cc2cnns2)C[C@H]1CO ZINC000708687011 712197105 /nfs/dbraw/zinc/19/71/05/712197105.db2.gz OECVKZOUCIDJSW-SFYZADRCSA-N 0 0 213.306 0.598 10 0 BCAERN C[C@@H]1CN(C(=O)C2CSC2)C[C@H]1CO ZINC000708602893 712213983 /nfs/dbraw/zinc/21/39/83/712213983.db2.gz SDEUXUFWLLIBAW-SFYZADRCSA-N 0 0 215.318 0.436 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)[C@H](C)O1 ZINC000708603851 712214115 /nfs/dbraw/zinc/21/41/15/712214115.db2.gz ZKDGHCPOFUFFHK-LDMBFOFVSA-N 0 0 241.331 0.887 10 0 BCAERN O=C(n1ccnc1)N1CCO[C@H](C2CC2)C1 ZINC000710111813 712245151 /nfs/dbraw/zinc/24/51/51/712245151.db2.gz AMFGYTAQBFUCKC-JTQLQIEISA-N 0 0 221.260 0.962 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccccc1 ZINC000711102794 712280924 /nfs/dbraw/zinc/28/09/24/712280924.db2.gz QCKLBXQLTTYFGF-QMMMGPOBSA-N 0 0 206.245 0.632 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccc(Cl)n1 ZINC000711168479 712287429 /nfs/dbraw/zinc/28/74/29/712287429.db2.gz SKCGVUPDSXFHLV-ZCFIWIBFSA-N 0 0 241.678 0.681 10 0 BCAERN NCc1nc(CN2CCC[C@@H](CF)C2)no1 ZINC000711444735 712300624 /nfs/dbraw/zinc/30/06/24/712300624.db2.gz QNUBCPOUDXJJRR-QMMMGPOBSA-N 0 0 228.271 0.710 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@H]1CCOC[C@H]1O ZINC000711945808 712339677 /nfs/dbraw/zinc/33/96/77/712339677.db2.gz RFVHCOFUJNEIQU-FIQHERPVSA-N 0 0 239.315 0.689 10 0 BCAERN C=C/C=C/CCNC(=O)[C@@H](C)NC(N)=O ZINC000713443161 712460414 /nfs/dbraw/zinc/46/04/14/712460414.db2.gz JJGXZZIGNISDTG-WTSVBCDHSA-N 0 0 211.265 0.292 10 0 BCAERN CCOCC(=O)NC1CC(COC)C1 ZINC000713970872 712475391 /nfs/dbraw/zinc/47/53/91/712475391.db2.gz LHFGBCBATJOJHF-UHFFFAOYSA-N 0 0 201.266 0.564 10 0 BCAERN O=S(=O)(/C=C/c1ccccc1)NCCO ZINC000036716314 712481424 /nfs/dbraw/zinc/48/14/24/712481424.db2.gz PCDNSJOCVNUWLT-RMKNXTFCSA-N 0 0 227.285 0.569 10 0 BCAERN COC(=O)C1(O)CN(C(=O)[C@H]2CCC[C@@H]2C)C1 ZINC000714512627 712493498 /nfs/dbraw/zinc/49/34/98/712493498.db2.gz HNMRWNMPVBCBEP-IUCAKERBSA-N 0 0 241.287 0.169 10 0 BCAERN O=S(=O)(CCCC1CC1)NC1CC(CO)C1 ZINC000715037013 712504482 /nfs/dbraw/zinc/50/44/82/712504482.db2.gz DYPOBISBFOYERF-UHFFFAOYSA-N 0 0 247.360 0.867 10 0 BCAERN C[C@@H](NCc1ccc(=O)[nH]c1)c1cn(C)nn1 ZINC000715874588 712538111 /nfs/dbraw/zinc/53/81/11/712538111.db2.gz BJLPTUUKDWSIHC-MRVPVSSYSA-N 0 0 233.275 0.767 10 0 BCAERN C[C@H](NC[C@@](C)(O)C(F)F)c1cn(C)nn1 ZINC000715943162 712544696 /nfs/dbraw/zinc/54/46/96/712544696.db2.gz LKFVYUOXAZKVAM-IMTBSYHQSA-N 0 0 234.250 0.482 10 0 BCAERN O=C(NCC1OCCCO1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000716360274 712556489 /nfs/dbraw/zinc/55/64/89/712556489.db2.gz LVBSYRCLAGUKHZ-ILWJIGKKSA-N 0 0 225.288 0.912 10 0 BCAERN Cc1ccc(O)c(C(=O)NC2CC(C(N)=O)C2)c1 ZINC000716675275 712569549 /nfs/dbraw/zinc/56/95/49/712569549.db2.gz JITHMSUJOFGYLU-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN Cc1ccc(C(=O)NC2CC(C(N)=O)C2)cc1N ZINC000716676403 712569605 /nfs/dbraw/zinc/56/96/05/712569605.db2.gz BTNQYHVLZKYXJW-UHFFFAOYSA-N 0 0 247.298 0.571 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccc(F)nc2)C1 ZINC000716731299 712571119 /nfs/dbraw/zinc/57/11/19/712571119.db2.gz KDSALDKCQRXZIK-UHFFFAOYSA-N 0 0 237.234 0.214 10 0 BCAERN Cc1cc(C)nc(NC2CC(C(N)=O)C2)n1 ZINC000716754242 712572479 /nfs/dbraw/zinc/57/24/79/712572479.db2.gz GRHZMNVAIYVFLS-UHFFFAOYSA-N 0 0 220.276 0.769 10 0 BCAERN CC(C)(C)OCC(=O)NC1CC(C(N)=O)C1 ZINC000716774107 712573368 /nfs/dbraw/zinc/57/33/68/712573368.db2.gz CAMXSKLPBXMNDE-UHFFFAOYSA-N 0 0 228.292 0.182 10 0 BCAERN CCC[C@H](CCO)NC(=O)N1CCOCC1 ZINC000716818427 712577032 /nfs/dbraw/zinc/57/70/32/712577032.db2.gz LUTBVLNDUSNVQW-SNVBAGLBSA-N 0 0 230.308 0.579 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC1CC(=O)C1 ZINC000717019565 712604602 /nfs/dbraw/zinc/60/46/02/712604602.db2.gz LOQGAFXPZZTSJH-VHSXEESVSA-N 0 0 211.261 0.649 10 0 BCAERN COC1CC(Nc2nc(C)nc(N)n2)C1 ZINC000379940946 712634307 /nfs/dbraw/zinc/63/43/07/712634307.db2.gz YYGQMJOAWVRCKD-UHFFFAOYSA-N 0 0 209.253 0.182 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCNC1=O ZINC000717218319 712639963 /nfs/dbraw/zinc/63/99/63/712639963.db2.gz FGVAOYZLKMARSW-SQQIUAQRSA-N 0 0 222.288 0.283 10 0 BCAERN O=C(N[C@@H](CO)C1CCC1)N1CCOCC1 ZINC000717687635 712664709 /nfs/dbraw/zinc/66/47/09/712664709.db2.gz GPZKGFFYPKEXRB-JTQLQIEISA-N 0 0 228.292 0.189 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)COC1CC1 ZINC000717692709 712665108 /nfs/dbraw/zinc/66/51/08/712665108.db2.gz ASXRBWGWMLHAEB-VIFPVBQESA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccns1)[C@H](C)O ZINC000717784720 712676215 /nfs/dbraw/zinc/67/62/15/712676215.db2.gz AVMYVWKXGQKARC-RITPCOANSA-N 0 0 236.318 0.191 10 0 BCAERN CNC(=O)Cn1cc(NCc2cccnc2)cn1 ZINC000037787060 712756906 /nfs/dbraw/zinc/75/69/06/712756906.db2.gz OZESPEBOACTRFW-UHFFFAOYSA-N 0 0 245.286 0.636 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)C1 ZINC000718475137 712761501 /nfs/dbraw/zinc/76/15/01/712761501.db2.gz BIDZUZNSWDXEPE-JLIMGVALSA-N 0 0 240.303 0.195 10 0 BCAERN CC(C)OC(=O)NC1CC(CC(N)=O)C1 ZINC000718459865 712763953 /nfs/dbraw/zinc/76/39/53/712763953.db2.gz TZQKCBONYLZFAZ-UHFFFAOYSA-N 0 0 214.265 0.775 10 0 BCAERN CC[C@H](NC(=O)c1cc(C)co1)C(N)=O ZINC000718569013 712774276 /nfs/dbraw/zinc/77/42/76/712774276.db2.gz QZWIMQNGUNXPAP-ZETCQYMHSA-N 0 0 210.233 0.582 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2nocc2C)C1 ZINC000720363015 712835612 /nfs/dbraw/zinc/83/56/12/712835612.db2.gz JJGGPAAKFBBHFC-UWVGGRQHSA-N 0 0 226.276 0.565 10 0 BCAERN C[C@@H](NC(=O)c1cccnc1F)c1cn(C)nn1 ZINC000720524624 712849389 /nfs/dbraw/zinc/84/93/89/712849389.db2.gz PPLJYFDFBYWDOP-SSDOTTSWSA-N 0 0 249.249 0.840 10 0 BCAERN CC1(C(=O)N[C@@H]2CCNC2=O)CC(F)(F)C1 ZINC000720530452 712849597 /nfs/dbraw/zinc/84/95/97/712849597.db2.gz YDJFLAOLECSOCS-ZCFIWIBFSA-N 0 0 232.230 0.427 10 0 BCAERN C[C@@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)[C@@H]1CCCO1 ZINC000720529481 712849871 /nfs/dbraw/zinc/84/98/71/712849871.db2.gz SRWMHMVVEHAHQL-WYUUTHIRSA-N 0 0 241.331 0.888 10 0 BCAERN CCNC(=S)N[C@H](C)c1cn(C)nn1 ZINC000720541916 712850184 /nfs/dbraw/zinc/85/01/84/712850184.db2.gz PHXRQPNRMAPDPX-ZCFIWIBFSA-N 0 0 213.310 0.360 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@H](C)c1cn(C)nn1 ZINC000720567603 712852320 /nfs/dbraw/zinc/85/23/20/712852320.db2.gz CJCVCBICBPOVKO-BDAKNGLRSA-N 0 0 240.307 0.807 10 0 BCAERN CCOCC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720572334 712852648 /nfs/dbraw/zinc/85/26/48/712852648.db2.gz HIUIMGQZAMKPBB-SSDOTTSWSA-N 0 0 212.253 0.029 10 0 BCAERN C[C@@H](C(=O)NCC1CC(O)C1)[C@H]1CCCO1 ZINC000720571416 712852853 /nfs/dbraw/zinc/85/28/53/712852853.db2.gz HTNMCTURFPMSOR-AGVGLQIMSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1cc(CSC[C@H](O)CO)c(C)nn1 ZINC000720582589 712854664 /nfs/dbraw/zinc/85/46/64/712854664.db2.gz MHMRITBSWYKWGA-SNVBAGLBSA-N 0 0 228.317 0.680 10 0 BCAERN Cc1nnc(N[C@H](C)c2cn(C)nn2)nc1C ZINC000720592164 712855724 /nfs/dbraw/zinc/85/57/24/712855724.db2.gz TZRMZNYUPRYGJA-MRVPVSSYSA-N 0 0 233.279 0.790 10 0 BCAERN C[C@H](NCC(=O)N(C)C1CC1)c1cn(C)nn1 ZINC000720596606 712856732 /nfs/dbraw/zinc/85/67/32/712856732.db2.gz RZHBKHZREREEHC-QMMMGPOBSA-N 0 0 237.307 0.087 10 0 BCAERN C[C@H](NC(=O)c1cncc(O)c1)c1cn(C)nn1 ZINC000720603195 712857371 /nfs/dbraw/zinc/85/73/71/712857371.db2.gz PKHXMDRTVUBGQC-ZETCQYMHSA-N 0 0 247.258 0.407 10 0 BCAERN CCCn1nc2c(c1N)CS(=O)(=O)CC2 ZINC000685953618 538897834 /nfs/dbraw/zinc/89/78/34/538897834.db2.gz XHKWPOMOWVCNCJ-UHFFFAOYSA-N 0 0 229.305 0.346 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H](C)n1cccn1 ZINC000685953567 538898075 /nfs/dbraw/zinc/89/80/75/538898075.db2.gz MDLMYLOBLDUNRF-LURJTMIESA-N 0 0 221.220 0.397 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685954029 538898728 /nfs/dbraw/zinc/89/87/28/538898728.db2.gz PXQDXUIJYNRXJV-NTSWFWBYSA-N 0 0 212.253 0.637 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H](C)[C@@H]1CCCO1 ZINC000685954607 538899217 /nfs/dbraw/zinc/89/92/17/538899217.db2.gz UTCOEAFUFPEKLD-BQBZGAKWSA-N 0 0 225.248 0.874 10 0 BCAERN COC(=O)c1n[nH]nc1-c1csnn1 ZINC000685954490 538899241 /nfs/dbraw/zinc/89/92/41/538899241.db2.gz SRROUVBBCBEXHK-UHFFFAOYSA-N 0 0 211.206 0.110 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCCN1C ZINC000685954997 538900114 /nfs/dbraw/zinc/90/01/14/538900114.db2.gz XTCQVBCTPAJDFF-ZCFIWIBFSA-N 0 0 210.237 0.358 10 0 BCAERN Cc1cc(C)n(-c2nccnc2C(N)=O)n1 ZINC000104296933 177920531 /nfs/dbraw/zinc/92/05/31/177920531.db2.gz MOCRWOJWDRWFGQ-UHFFFAOYSA-N 0 0 217.232 0.378 10 0 BCAERN CCOC(=O)C(F)(F)CN(C)CCO ZINC000685956768 538904001 /nfs/dbraw/zinc/90/40/01/538904001.db2.gz FRUHGJQBIJAWRU-UHFFFAOYSA-N 0 0 211.208 0.109 10 0 BCAERN CCOC(=O)C(F)(F)C[S@](=O)CC ZINC000685957408 538904280 /nfs/dbraw/zinc/90/42/80/538904280.db2.gz XVMUCENQIIHCIS-CYBMUJFWSA-N 0 0 214.233 0.953 10 0 BCAERN CNCC(F)(F)CN(C)[C@H]1CCOC1 ZINC000685957255 538904449 /nfs/dbraw/zinc/90/44/49/538904449.db2.gz OSCRWDSJJUXNRN-QMMMGPOBSA-N 0 0 208.252 0.562 10 0 BCAERN CCOC(=O)C(F)(F)Cc1cn[nH]n1 ZINC000685957890 538905437 /nfs/dbraw/zinc/90/54/37/538905437.db2.gz KIDGUJSHDOTQMM-UHFFFAOYSA-N 0 0 205.164 0.546 10 0 BCAERN CCC(CC)(C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000041841745 168313304 /nfs/dbraw/zinc/31/33/04/168313304.db2.gz RTMDJLFNMZBLSF-UHFFFAOYSA-N 0 0 214.309 0.877 10 0 BCAERN CO[C@H](C)[C@H]1[C@@H](C)C(=O)NC12CCOCC2 ZINC000685959670 538906741 /nfs/dbraw/zinc/90/67/41/538906741.db2.gz QGGRDOXIOPHBOB-OPRDCNLKSA-N 0 0 227.304 0.953 10 0 BCAERN CO[C@@H]1CC[C@]12CC(=O)NC21CCOCC1 ZINC000685959529 538906932 /nfs/dbraw/zinc/90/69/32/538906932.db2.gz PDSQLHUSVIMFLI-KOLCDFICSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1OCC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959934 538907044 /nfs/dbraw/zinc/90/70/44/538907044.db2.gz VUHKFPDOSVDJDT-GXSJLCMTSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@H]1COC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959737 538907245 /nfs/dbraw/zinc/90/72/45/538907245.db2.gz RNCZNUXNSMWMEA-ONGXEEELSA-N 0 0 225.288 0.708 10 0 BCAERN O=C1C[C@H]([C@@H]2CCOC2)C2(CCOCC2)N1 ZINC000685960122 538907599 /nfs/dbraw/zinc/90/75/99/538907599.db2.gz ZVWNRUJPAHDROR-NXEZZACHSA-N 0 0 225.288 0.708 10 0 BCAERN O=C([O-])[C@@H]1CCN([C@@H]2CCC[NH2+]CC2)C1=O ZINC000685962731 538909535 /nfs/dbraw/zinc/90/95/35/538909535.db2.gz RLJUJXXOICVIPP-RKDXNWHRSA-N 0 0 226.276 0.062 10 0 BCAERN COC(=O)c1n[nH]nc1CC(F)(F)F ZINC000685952712 538896973 /nfs/dbraw/zinc/89/69/73/538896973.db2.gz BYNZIRXDDMMUOY-UHFFFAOYSA-N 0 0 209.127 0.696 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]1[NH2+]CC[C@H]1C ZINC000685953144 538897201 /nfs/dbraw/zinc/89/72/01/538897201.db2.gz GLOOUQWOPOPWAP-PHDIDXHHSA-N 0 0 210.237 0.262 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])C(C)C ZINC000685953201 538897269 /nfs/dbraw/zinc/89/72/69/538897269.db2.gz HMHVYLBTSXYBHC-LURJTMIESA-N 0 0 212.253 0.637 10 0 BCAERN C[C@@H]1CN(c2cc(N)ns2)CC[C@@H]1O ZINC000235404525 343977409 /nfs/dbraw/zinc/97/74/09/343977409.db2.gz LUTRCGDWVVSQLR-RQJHMYQMSA-N 0 0 213.306 0.932 10 0 BCAERN NN[C@@H](c1cccs1)[C@H]1COCCO1 ZINC000128546416 349468989 /nfs/dbraw/zinc/46/89/89/349468989.db2.gz CADPGHHVWCPIPT-VXNVDRBHSA-N 0 0 214.290 0.668 10 0 BCAERN NN[C@H](c1cccs1)[C@@H]1COCCO1 ZINC000128546221 349469058 /nfs/dbraw/zinc/46/90/58/349469058.db2.gz CADPGHHVWCPIPT-CBAPKCEASA-N 0 0 214.290 0.668 10 0 BCAERN O=C1CCN(C2CCS(=O)(=O)CC2)CC1 ZINC000036332094 343978203 /nfs/dbraw/zinc/97/82/03/343978203.db2.gz NYUFSDLBHBLODB-UHFFFAOYSA-N 0 0 231.317 0.229 10 0 BCAERN CC(C)Cn1ccnc(NCCO)c1=O ZINC000061762488 187322300 /nfs/dbraw/zinc/32/23/00/187322300.db2.gz VXQSZJYRMDWEAQ-UHFFFAOYSA-N 0 0 211.265 0.304 10 0 BCAERN NC(=O)c1ccc([C@@H]2CCN(C(N)=O)C2)cc1 ZINC000616611895 349474281 /nfs/dbraw/zinc/47/42/81/349474281.db2.gz HHKIRZZHLWJSHR-SNVBAGLBSA-N 0 0 233.271 0.654 10 0 BCAERN CCC(CC)(CO)NC(=O)c1ccc[nH]c1=O ZINC000053071219 168329233 /nfs/dbraw/zinc/32/92/33/168329233.db2.gz JWNPALVKFNLXMJ-UHFFFAOYSA-N 0 0 238.287 0.656 10 0 BCAERN Cc1cc(CN[C@@H]2CCCNC2=O)no1 ZINC000336735452 178032571 /nfs/dbraw/zinc/03/25/71/178032571.db2.gz OGHOAIRCMIGHBC-SECBINFHSA-N 0 0 209.249 0.351 10 0 BCAERN Cc1cc(CNc2ncc(N)cn2)on1 ZINC000044988447 178044218 /nfs/dbraw/zinc/04/42/18/178044218.db2.gz XKKGUEAHBHAKOI-UHFFFAOYSA-N 0 0 205.221 0.967 10 0 BCAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])cc(C)c1O ZINC000020424081 178054545 /nfs/dbraw/zinc/05/45/45/178054545.db2.gz DFQINAKFXBIFHG-SECBINFHSA-N 0 0 209.245 0.963 10 0 BCAERN Cc1cc(C[C@H]2CC[C@@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083053829 178058163 /nfs/dbraw/zinc/05/81/63/178058163.db2.gz LIYUXNZNMBCSGK-SCZZXKLOSA-N 0 0 223.276 0.476 10 0 BCAERN Cc1cc(F)cc(NC(=O)[C@H](N)CC(N)=O)c1 ZINC000091514153 178078408 /nfs/dbraw/zinc/07/84/08/178078408.db2.gz BRIFLBGDHMIEEQ-SECBINFHSA-N 0 0 239.250 0.275 10 0 BCAERN O=C([O-])[C@@H]1CCS[C@@H](C2CCOCC2)[NH2+]1 ZINC000052175668 398190353 /nfs/dbraw/zinc/19/03/53/398190353.db2.gz BBQYQJOXJWZPLZ-IUCAKERBSA-N 0 0 231.317 0.919 10 0 BCAERN Cc1cc(F)ccc1NC(=O)[C@H](N)CC(N)=O ZINC000037623213 178089629 /nfs/dbraw/zinc/08/96/29/178089629.db2.gz FWLDLUPDZZJFME-MRVPVSSYSA-N 0 0 239.250 0.275 10 0 BCAERN CC(C)CCOCCN1CCO[C@H](CO)C1 ZINC000086841582 398192151 /nfs/dbraw/zinc/19/21/51/398192151.db2.gz PLOQELYQZCCZKK-LBPRGKRZSA-N 0 0 231.336 0.742 10 0 BCAERN CCc1nnn2c1CC[C@H](C(=O)OC)CC2 ZINC000536960993 398199895 /nfs/dbraw/zinc/19/98/95/398199895.db2.gz UNXWQVLXURFNGH-QMMMGPOBSA-N 0 0 223.276 0.966 10 0 BCAERN Cc1cc(N)c(S(=O)(=O)NCCO)cc1C ZINC000037383035 178103949 /nfs/dbraw/zinc/10/39/49/178103949.db2.gz GGXBORVJTOLIAR-UHFFFAOYSA-N 0 0 244.316 0.156 10 0 BCAERN O=C1NC[C@H](C[NH2+][C@H]2CCSC2)O1 ZINC000306445041 398196452 /nfs/dbraw/zinc/19/64/52/398196452.db2.gz SCSLLIRNKXLBBK-BQBZGAKWSA-N 0 0 202.279 0.190 10 0 BCAERN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@H](O)C1 ZINC000307666077 398196480 /nfs/dbraw/zinc/19/64/80/398196480.db2.gz COSQCBGGUXHPQO-DGFRNANFSA-N 0 0 245.275 0.578 10 0 BCAERN Cc1cc(N)ccc1NC(=O)C[S@](C)=O ZINC000040971996 178105212 /nfs/dbraw/zinc/10/52/12/178105212.db2.gz CXYDMCSODGVNSQ-OAHLLOKOSA-N 0 0 226.301 0.894 10 0 BCAERN Cc1cc(N)nn1[C@@]1(C)CCS(=O)(=O)C1 ZINC000054404718 178110857 /nfs/dbraw/zinc/11/08/57/178110857.db2.gz JJPOWJMAGXRJRO-VIFPVBQESA-N 0 0 229.305 0.307 10 0 BCAERN Cc1oncc1C(=O)NC[C@@](C)(O)C1CC1 ZINC000096025832 187326709 /nfs/dbraw/zinc/32/67/09/187326709.db2.gz RKBVCWZJNROLEC-LLVKDONJSA-N 0 0 224.260 0.874 10 0 BCAERN CCc1nc([C@@H](N)c2csnn2)no1 ZINC000306485716 398203877 /nfs/dbraw/zinc/20/38/77/398203877.db2.gz HPMWYPPCPDFZLY-LURJTMIESA-N 0 0 211.250 0.532 10 0 BCAERN Cc1cc(NC(C)(C)C(N)=O)nc(C)n1 ZINC000040675295 178153181 /nfs/dbraw/zinc/15/31/81/178153181.db2.gz RGUORLCIVLLLIF-UHFFFAOYSA-N 0 0 208.265 0.769 10 0 BCAERN Cc1cc(NCC(=O)N(C)C)nnc1C ZINC000127165667 178154336 /nfs/dbraw/zinc/15/43/36/178154336.db2.gz KMNYMIIVXXKYRR-UHFFFAOYSA-N 0 0 208.265 0.594 10 0 BCAERN C[C@@](O)(CN1CCNC(=O)C1)c1ccccc1 ZINC000075665301 398225590 /nfs/dbraw/zinc/22/55/90/398225590.db2.gz RQNKFWNVEXBEAM-CYBMUJFWSA-N 0 0 234.299 0.326 10 0 BCAERN CS(=O)(=O)c1ccc2[nH]c(=O)cnc2c1 ZINC000196161849 398220630 /nfs/dbraw/zinc/22/06/30/398220630.db2.gz QXFWGNWEKCTIIL-UHFFFAOYSA-N 0 0 224.241 0.327 10 0 BCAERN OCCOc1nc(Cl)nc2[nH]cnc21 ZINC000160181337 398231782 /nfs/dbraw/zinc/23/17/82/398231782.db2.gz DJXKTUCYJRKZTC-UHFFFAOYSA-N 0 0 214.612 0.377 10 0 BCAERN Cc1cc([C@@H]2NCCNC2=O)ccc1F ZINC000041217149 178242496 /nfs/dbraw/zinc/24/24/96/178242496.db2.gz FQNFLOSQWWELDP-JTQLQIEISA-N 0 0 208.236 0.895 10 0 BCAERN COCCC(O)=CC(=O)[C@H]1CCOC1 ZINC000229650982 538940131 /nfs/dbraw/zinc/94/01/31/538940131.db2.gz QOGXGFXARLKBPF-QMMMGPOBSA-N 0 0 200.234 0.588 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@H]1CCOC1 ZINC000229650894 538940193 /nfs/dbraw/zinc/94/01/93/538940193.db2.gz VJYMCXKUVZRKDL-ZETCQYMHSA-N 0 0 216.233 0.170 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)c2cn[nH]c2)CCOC1 ZINC000356404179 398247891 /nfs/dbraw/zinc/24/78/91/398247891.db2.gz XJXFHUJBNJYPHG-KCJUWKMLSA-N 0 0 239.275 0.392 10 0 BCAERN Cc1cc2c(s1)CN1CC(=O)NC1=N2 ZINC000027209790 178292829 /nfs/dbraw/zinc/29/28/29/178292829.db2.gz SBDGJEXHORMARL-UHFFFAOYSA-N 0 0 207.258 0.989 10 0 BCAERN Cc1cc2oc(=O)ccc2cc1S(N)(=O)=O ZINC000090658615 178307274 /nfs/dbraw/zinc/30/72/74/178307274.db2.gz FEUZHUPUDKPYLK-UHFFFAOYSA-N 0 0 239.252 0.749 10 0 BCAERN CC(C)[C@H](CO)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000394172098 259309406 /nfs/dbraw/zinc/30/94/06/259309406.db2.gz MHCBHMHSQGFNCO-GARJFASQSA-N 0 0 229.320 0.792 10 0 BCAERN Cc1ccc(-[n+]2nc3nonc3[n-]2)c(C)c1 ZINC000016155523 178316200 /nfs/dbraw/zinc/31/62/00/178316200.db2.gz ILTNZENMWOCASO-UHFFFAOYSA-N 0 0 216.224 0.839 10 0 BCAERN OC[C@H]1COCCN(c2ncnc3[nH]ccc32)C1 ZINC000077285749 398255598 /nfs/dbraw/zinc/25/55/98/398255598.db2.gz VJOKAKWOIZIDMG-VIFPVBQESA-N 0 0 248.286 0.403 10 0 BCAERN Cc1ccc(=O)n(Cc2csc(N)n2)n1 ZINC000061810565 178361857 /nfs/dbraw/zinc/36/18/57/178361857.db2.gz AWZNTKMGOKTRPE-UHFFFAOYSA-N 0 0 222.273 0.639 10 0 BCAERN CC(C)S(=O)(=O)[N-][C@H](C[NH3+])C(F)(F)F ZINC000401643722 538949889 /nfs/dbraw/zinc/94/98/89/538949889.db2.gz JSZQZZFWZRMPNB-RXMQYKEDSA-N 0 0 234.243 0.204 10 0 BCAERN CC(C)S(=O)(=O)[N-][C@@H](C[NH3+])C(F)(F)F ZINC000401643724 538949982 /nfs/dbraw/zinc/94/99/82/538949982.db2.gz JSZQZZFWZRMPNB-YFKPBYRVSA-N 0 0 234.243 0.204 10 0 BCAERN Nc1ccccc1[C@@H]1CCN(S(N)(=O)=O)C1 ZINC000616612531 349563233 /nfs/dbraw/zinc/56/32/33/349563233.db2.gz BZPUAHUALACVKE-MRVPVSSYSA-N 0 0 241.316 0.262 10 0 BCAERN CCN(CC)C(=O)N1CC(NC(C)=O)C1 ZINC000188546503 346820564 /nfs/dbraw/zinc/82/05/64/346820564.db2.gz CFHLCSJDLWWXNB-UHFFFAOYSA-N 0 0 213.281 0.269 10 0 BCAERN Cc1ccc(C(=O)N(CCO)CCO)cc1 ZINC000040418084 178382295 /nfs/dbraw/zinc/38/22/95/178382295.db2.gz HSNGZZWDMOYGQG-UHFFFAOYSA-N 0 0 223.272 0.422 10 0 BCAERN Cc1ccc(C(=O)N(CC(N)=O)C(C)C)cc1N ZINC000036791865 178382741 /nfs/dbraw/zinc/38/27/41/178382741.db2.gz PAONIPRNOOGYDY-UHFFFAOYSA-N 0 0 249.314 0.913 10 0 BCAERN Cc1c(C[N@H+]2C[C@H](O)C[C@H](C)C2)cnn1C ZINC000334744985 136232327 /nfs/dbraw/zinc/23/23/27/136232327.db2.gz BSTITEATCBROHD-JOYOIKCWSA-N 0 0 223.320 0.931 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC(=O)O[C@H]2C1 ZINC000204090102 538952999 /nfs/dbraw/zinc/95/29/99/538952999.db2.gz XZAVZXYVYKZUTE-RQJHMYQMSA-N 0 0 228.248 0.714 10 0 BCAERN C[C@@H](N[C@@H]1CCNC1=O)c1nccs1 ZINC000179066978 538954408 /nfs/dbraw/zinc/95/44/08/538954408.db2.gz LGZFONDRUMTCLS-RNFRBKRXSA-N 0 0 211.290 0.682 10 0 BCAERN C[C@H](N[C@@H]1CCNC1=O)c1nccs1 ZINC000179066973 538954440 /nfs/dbraw/zinc/95/44/40/538954440.db2.gz LGZFONDRUMTCLS-NKWVEPMBSA-N 0 0 211.290 0.682 10 0 BCAERN CCC(CC)NC(=O)CN1CCC[C@@H]1C(=O)[O-] ZINC000049286420 168377106 /nfs/dbraw/zinc/37/71/06/168377106.db2.gz RPTADDXZYYIAPJ-SNVBAGLBSA-N 0 0 242.319 0.840 10 0 BCAERN CC1(C)CC[C@@H](CS(N)(=O)=O)OC1 ZINC000714120468 538956300 /nfs/dbraw/zinc/95/63/00/538956300.db2.gz ZRAMZPWNYZZTJV-ZETCQYMHSA-N 0 0 207.295 0.480 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cncs1 ZINC000189095187 346856952 /nfs/dbraw/zinc/85/69/52/346856952.db2.gz PRCDWZUMBMTJHX-MRVPVSSYSA-N 0 0 225.317 0.854 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cc[nH]n1 ZINC000189099591 346858155 /nfs/dbraw/zinc/85/81/55/346858155.db2.gz XZLHIMRIYZLOMY-MRVPVSSYSA-N 0 0 208.265 0.120 10 0 BCAERN C[C@H](C(=O)N1CCCC1)n1ccc(N)n1 ZINC000037418797 538962872 /nfs/dbraw/zinc/96/28/72/538962872.db2.gz HYNUJOXPCZJONK-MRVPVSSYSA-N 0 0 208.265 0.649 10 0 BCAERN Cn1ccnc1Cn1c(N)n[nH]c1=S ZINC000070882297 361850526 /nfs/dbraw/zinc/85/05/26/361850526.db2.gz XHLJFOGIPZAABI-UHFFFAOYSA-N 0 0 210.266 0.305 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1ncccc1N ZINC000384722635 344001254 /nfs/dbraw/zinc/00/12/54/344001254.db2.gz HOIZGBTXWIDJSL-WCBMZHEXSA-N 0 0 235.287 0.649 10 0 BCAERN C[C@H]1C[C@H](CNC(=S)NN)CCO1 ZINC000306649832 361845544 /nfs/dbraw/zinc/84/55/44/361845544.db2.gz DWUCJIRRKLMRNN-NKWVEPMBSA-N 0 0 203.311 0.139 10 0 BCAERN CSC1=NCCN1C(=O)[C@H]1CCO1 ZINC000306658064 361866768 /nfs/dbraw/zinc/86/67/68/361866768.db2.gz IJIXCMWNGXQFAG-ZCFIWIBFSA-N 0 0 200.263 0.337 10 0 BCAERN C[C@H]1CCC[C@@H](S(=O)(=O)CCO)C1 ZINC000306658571 361868467 /nfs/dbraw/zinc/86/84/67/361868467.db2.gz ITBDAZAXIWJHMN-DTWKUNHWSA-N 0 0 206.307 0.972 10 0 BCAERN COCc1nc(CN[C@@H](C)[C@H]2CCCO2)no1 ZINC000183131320 538965683 /nfs/dbraw/zinc/96/56/83/538965683.db2.gz IEHZAEZIKRLBLD-DTWKUNHWSA-N 0 0 241.291 0.873 10 0 BCAERN COC[C@H](OC)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000616379090 342737604 /nfs/dbraw/zinc/73/76/04/342737604.db2.gz BRCLZAADVKXXCX-BBBLOLIVSA-N 0 0 231.292 0.020 10 0 BCAERN CCOC(=O)[C@H]1CCCCN1C(N)=O ZINC000035180693 342739614 /nfs/dbraw/zinc/73/96/14/342739614.db2.gz XTIUXIXFWKESKW-SSDOTTSWSA-N 0 0 200.238 0.483 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCC[C@H](C)[C@H]1C(=O)[O-] ZINC000232018386 342777754 /nfs/dbraw/zinc/77/77/54/342777754.db2.gz TWJXBNUCGHCMMR-GUBZILKMSA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)NC(=O)NC1CCC(O)CC1 ZINC000035648496 342753703 /nfs/dbraw/zinc/75/37/03/342753703.db2.gz GZGNTEBXBBCQPM-UHFFFAOYSA-N 0 0 200.282 0.998 10 0 BCAERN CCS(=O)(=O)NC1CCC(O)CC1 ZINC000035648520 342753741 /nfs/dbraw/zinc/75/37/41/342753741.db2.gz YQJLTOAIQAUBJO-UHFFFAOYSA-N 0 0 207.295 0.229 10 0 BCAERN O=C(c1cnns1)N1CCC[C@@H](O)C1 ZINC000035687616 342755550 /nfs/dbraw/zinc/75/55/50/342755550.db2.gz ATVCULHZGUFFPY-ZCFIWIBFSA-N 0 0 213.262 0.135 10 0 BCAERN O=C(c1cnns1)N1CCC[C@H](O)C1 ZINC000035687615 342755624 /nfs/dbraw/zinc/75/56/24/342755624.db2.gz ATVCULHZGUFFPY-LURJTMIESA-N 0 0 213.262 0.135 10 0 BCAERN Nc1ccc(NS(=O)(=O)C2CC2)cn1 ZINC000070910067 361876271 /nfs/dbraw/zinc/87/62/71/361876271.db2.gz FFPIJHTULOGRQS-UHFFFAOYSA-N 0 0 213.262 0.568 10 0 BCAERN CSC[C@H]1CN[C@@H](CC(C)C)C(=O)N1 ZINC000145163721 342759862 /nfs/dbraw/zinc/75/98/62/342759862.db2.gz BQMMZEVFELPZEW-BDAKNGLRSA-N 0 0 216.350 0.852 10 0 BCAERN CC(=O)Nc1ccc(C(N)=O)c(NC(C)=O)c1 ZINC000005291472 342761603 /nfs/dbraw/zinc/76/16/03/342761603.db2.gz NVIINYYSSGHTFY-UHFFFAOYSA-N 0 0 235.243 0.702 10 0 BCAERN Nc1nc(Cn2ccsc2=O)cs1 ZINC000070914621 361881266 /nfs/dbraw/zinc/88/12/66/361881266.db2.gz RJQBLSBEOAYDBT-UHFFFAOYSA-N 0 0 213.287 0.997 10 0 BCAERN COC(=O)CCC(=O)CCOC(C)=O ZINC000146779904 342771824 /nfs/dbraw/zinc/77/18/24/342771824.db2.gz HLBDWXXBNBMTFI-UHFFFAOYSA-N 0 0 202.206 0.462 10 0 BCAERN COc1cc(N)c2c(c1)O[C@H](CO)CO2 ZINC000147213252 342774038 /nfs/dbraw/zinc/77/40/38/342774038.db2.gz BLXGZLCJCCKJLO-SSDOTTSWSA-N 0 0 211.217 0.410 10 0 BCAERN CCCCS(=O)(=O)N1CCn2ccnc2C1 ZINC000074785250 342774507 /nfs/dbraw/zinc/77/45/07/342774507.db2.gz OFBLWBWONLREFH-UHFFFAOYSA-N 0 0 243.332 0.829 10 0 BCAERN COc1cc(=O)c(NC(C)=O)c2[nH]onc1-2 ZINC000006492991 342778612 /nfs/dbraw/zinc/77/86/12/342778612.db2.gz LNKXBAAURKRSQC-UHFFFAOYSA-N 0 0 223.188 0.895 10 0 BCAERN COC(=O)c1nc([C@@H](C)O)cc(N)c1OC ZINC000147427580 342775922 /nfs/dbraw/zinc/77/59/22/342775922.db2.gz ONDBQMMYNQULOZ-RXMQYKEDSA-N 0 0 226.232 0.512 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2C[C@H]2CO)nn1 ZINC000309666556 342779590 /nfs/dbraw/zinc/77/95/90/342779590.db2.gz UKDJIJBBZOTURN-POYBYMJQSA-N 0 0 223.232 0.056 10 0 BCAERN CCOC(=O)c1cnc2[nH]ccnc-2c1=O ZINC000006740895 342781952 /nfs/dbraw/zinc/78/19/52/342781952.db2.gz XDQQHLPMXGGFBI-UHFFFAOYSA-N 0 0 219.200 0.907 10 0 BCAERN On1ncc2cc(Cc3nn[nH]n3)ccc21 ZINC000148219514 342788489 /nfs/dbraw/zinc/78/84/89/342788489.db2.gz BMXZPKFXZVKHRY-UHFFFAOYSA-N 0 0 216.204 0.378 10 0 BCAERN OC[C@H](O)Cc1cnc(Cl)c(F)c1 ZINC000149087500 342792828 /nfs/dbraw/zinc/79/28/28/342792828.db2.gz LIABJMUVLIHSDD-ZCFIWIBFSA-N 0 0 205.616 0.770 10 0 BCAERN COC(=O)c1coc(C(=O)OC)c(OC)c1=O ZINC000149517179 342794327 /nfs/dbraw/zinc/79/43/27/342794327.db2.gz QEKNLIRXCBQPFD-UHFFFAOYSA-N 0 0 242.183 0.222 10 0 BCAERN COC(=O)C(=O)Nc1nc(C)cs1 ZINC000157524817 342795579 /nfs/dbraw/zinc/79/55/79/342795579.db2.gz CJUBIFNZZRHXIW-UHFFFAOYSA-N 0 0 200.219 0.563 10 0 BCAERN O=S1(=O)O[C@H]1CC(F)(F)C(F)F ZINC000150066235 342796072 /nfs/dbraw/zinc/79/60/72/342796072.db2.gz ORXDZHJMYDKSRY-UWTATZPHSA-N 0 0 208.132 0.963 10 0 BCAERN C=C[C@H](O)[C@H](O)C(=O)N(CCC)CCC ZINC000216382721 342809886 /nfs/dbraw/zinc/80/98/86/342809886.db2.gz VNRIFVBFDONMRE-UWVGGRQHSA-N 0 0 215.293 0.543 10 0 BCAERN CO[C@@H]1CCCN(CC(F)(F)CN)C1 ZINC000379596848 538978515 /nfs/dbraw/zinc/97/85/15/538978515.db2.gz FYMVZWJHQDNKFX-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN COc1ccnc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624678446 342818438 /nfs/dbraw/zinc/81/84/38/342818438.db2.gz FGGBZWQCHKNBBG-SFYZADRCSA-N 0 0 225.248 0.047 10 0 BCAERN COC[C@H](C)NC(=O)c1csc(CN)n1 ZINC000085544614 488181752 /nfs/dbraw/zinc/18/17/52/488181752.db2.gz XAOYIFDNMJHSQH-LURJTMIESA-N 0 0 229.305 0.367 10 0 BCAERN Cc1cc(N[C@@H]2CCOC[C@@H]2O)ncn1 ZINC000624680822 342818799 /nfs/dbraw/zinc/81/87/99/342818799.db2.gz DEMZDTLCJMAZDT-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncnc2c1CCCC2 ZINC000624682085 342818970 /nfs/dbraw/zinc/81/89/70/342818970.db2.gz GVWWMCISOJVMFQ-RYUDHWBXSA-N 0 0 249.314 0.917 10 0 BCAERN Cc1cnc(N[C@H]2CCOC[C@@H]2O)nc1C ZINC000624688633 342820240 /nfs/dbraw/zinc/82/02/40/342820240.db2.gz VHFYOYDARQFKRJ-UWVGGRQHSA-N 0 0 223.276 0.655 10 0 BCAERN CCCCNC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000186727357 538974435 /nfs/dbraw/zinc/97/44/35/538974435.db2.gz KJWGAWVCBHWQPH-UHFFFAOYSA-N 0 0 239.319 0.707 10 0 BCAERN CSc1nc(N)nc(-c2cn[nH]c2)n1 ZINC000126920786 342804366 /nfs/dbraw/zinc/80/43/66/342804366.db2.gz ILXXRKVCFNWZNW-UHFFFAOYSA-N 0 0 208.250 0.566 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCOCC1 ZINC000190278338 538988421 /nfs/dbraw/zinc/98/84/21/538988421.db2.gz CAHAJCHBFRTNDC-UWVGGRQHSA-N 0 0 213.277 0.660 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CC(CO)C1 ZINC000190366181 538989433 /nfs/dbraw/zinc/98/94/33/538989433.db2.gz XFUBPPHBHNXGEZ-QMMMGPOBSA-N 0 0 200.282 0.665 10 0 BCAERN CC(=O)SC(=O)[C@H](C)N1C(=O)CCC1=O ZINC000044563751 538989460 /nfs/dbraw/zinc/98/94/60/538989460.db2.gz VULHEOWBAJAIOC-YFKPBYRVSA-N 0 0 229.257 0.330 10 0 BCAERN CN(c1cc(C(N)=O)ccc1N)C1CC1 ZINC000071009725 361928954 /nfs/dbraw/zinc/92/89/54/361928954.db2.gz ZTKKULXSROBJBL-UHFFFAOYSA-N 0 0 205.261 0.966 10 0 BCAERN C[C@@H](NC(=O)N1CC(CO)C1)[C@@H]1CCCO1 ZINC000191112664 538990589 /nfs/dbraw/zinc/99/05/89/538990589.db2.gz XHUWEFIEHNJNAZ-SCZZXKLOSA-N 0 0 228.292 0.188 10 0 BCAERN Cc1nccc(C(=O)N2CCCNC(=O)[C@H]2C)n1 ZINC000188888448 538980078 /nfs/dbraw/zinc/98/00/78/538980078.db2.gz VXWJTDIHFYSJFY-MRVPVSSYSA-N 0 0 248.286 0.136 10 0 BCAERN COc1cc(NC(=O)[C@@H]2CNC(=O)C2)ccn1 ZINC000379976374 538983388 /nfs/dbraw/zinc/98/33/88/538983388.db2.gz OGQGZHQHBHEVFM-ZETCQYMHSA-N 0 0 235.243 0.165 10 0 BCAERN CCS(=O)(=O)N(C)c1ccncc1N ZINC000042140887 361959324 /nfs/dbraw/zinc/95/93/24/361959324.db2.gz WESNKCIXDVGWAZ-UHFFFAOYSA-N 0 0 215.278 0.450 10 0 BCAERN CC(C)(C)Oc1ncc(N)cc1C(N)=O ZINC000042139853 361959810 /nfs/dbraw/zinc/95/98/10/361959810.db2.gz AVRLAJJVRGGKGM-UHFFFAOYSA-N 0 0 209.249 0.940 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)OCCO2 ZINC000050350427 539010722 /nfs/dbraw/zinc/01/07/22/539010722.db2.gz QWWGTJXYQSNGLM-UHFFFAOYSA-N 0 0 229.257 0.246 10 0 BCAERN NS(=O)(=O)Cc1cccc2c1OCCCO2 ZINC000050349790 539010898 /nfs/dbraw/zinc/01/08/98/539010898.db2.gz YRAPQBHUNUZJAS-UHFFFAOYSA-N 0 0 243.284 0.636 10 0 BCAERN COC(=O)[C@@]1(C(C)C)OC12COCCOC2 ZINC000390472011 539021893 /nfs/dbraw/zinc/02/18/93/539021893.db2.gz HNVJCDIGIABOEX-LLVKDONJSA-N 0 0 230.260 0.370 10 0 BCAERN Cn1nccc1C(=O)C[C@@H]1CSCC[NH2+]1 ZINC000226587054 342842486 /nfs/dbraw/zinc/84/24/86/342842486.db2.gz XDMWTGPOAMRLMP-MRVPVSSYSA-N 0 0 225.317 0.698 10 0 BCAERN O=C([O-])c1cnc2c(cnn2C2C[NH2+]C2)c1 ZINC000725259463 539026736 /nfs/dbraw/zinc/02/67/36/539026736.db2.gz ZVAKWZIJFPCXIZ-UHFFFAOYSA-N 0 0 218.216 0.274 10 0 BCAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])n1cc(C2CC2)cn1 ZINC000710816490 539028106 /nfs/dbraw/zinc/02/81/06/539028106.db2.gz JSCQZDKJTUUUBJ-HZGVNTEJSA-N 0 0 209.249 0.733 10 0 BCAERN C[C@H]1CCC[C@@H](N(C)S(N)(=O)=O)C1 ZINC000042240562 361974110 /nfs/dbraw/zinc/97/41/10/361974110.db2.gz VRXOIUZGDYJAIP-JGVFFNPUSA-N 0 0 206.311 0.700 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000042429662 361997864 /nfs/dbraw/zinc/99/78/64/361997864.db2.gz ZYUKGTBUDKHWDK-GJMOJQLCSA-N 0 0 214.265 0.045 10 0 BCAERN Cc1cnn([C@@H]2CCS(=O)(=O)C2)c1N ZINC000042413656 361999182 /nfs/dbraw/zinc/99/91/82/361999182.db2.gz XLBCBKIMTVZHEA-SSDOTTSWSA-N 0 0 215.278 0.133 10 0 BCAERN C[C@H](NC1=N[C@H](C)C[C@@H](C)S1)C(N)=O ZINC000164972388 342861472 /nfs/dbraw/zinc/86/14/72/342861472.db2.gz IDIRZJAVJBACCX-QYNIQEEDSA-N 0 0 215.322 0.720 10 0 BCAERN CCN(C)S(=O)(=O)c1ncccc1F ZINC000233432347 342862495 /nfs/dbraw/zinc/86/24/95/342862495.db2.gz BZSLEYPFBGRGFO-UHFFFAOYSA-N 0 0 218.253 0.861 10 0 BCAERN C[C@@H]1OCC[C@H]1N1C(=S)N=NC1CO ZINC000134577913 342869718 /nfs/dbraw/zinc/86/97/18/342869718.db2.gz ALWSULUACGWUFB-NTSWFWBYSA-N 0 0 215.278 0.409 10 0 BCAERN NNC(=S)N[C@H]1C[C@H]2C[C@@H]1[C@@H]1C=CC[C@@H]21 ZINC000013703834 342870756 /nfs/dbraw/zinc/87/07/56/342870756.db2.gz HUHDKKPZGINFRA-ZOZBQHSOSA-N 0 0 223.345 0.925 10 0 BCAERN COc1ccc(OC)c([C@H](CO)NO)c1 ZINC000308948800 342877793 /nfs/dbraw/zinc/87/77/93/342877793.db2.gz GXVRUGZCIINHDO-VIFPVBQESA-N 0 0 213.233 0.716 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@]1(C)CC[NH2+]C1 ZINC000134506957 342859623 /nfs/dbraw/zinc/85/96/23/342859623.db2.gz UWUPXCVYUGEIDX-SNVBAGLBSA-N 0 0 200.282 0.832 10 0 BCAERN C[N@H+]([C@@H]1CCOC1)[C@@H]1CCC[C@@H]1C(=O)[O-] ZINC000134788841 342888347 /nfs/dbraw/zinc/88/83/47/342888347.db2.gz KXLCUZJXWLHLEZ-KXUCPTDWSA-N 0 0 213.277 0.960 10 0 BCAERN CCOC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F ZINC000036467641 342910031 /nfs/dbraw/zinc/91/00/31/342910031.db2.gz GVCFMBFMNJFYMG-NJGYIYPDSA-N 0 0 225.166 0.617 10 0 BCAERN C[C@H]1SCC[C@H]1Nc1nnc(N)o1 ZINC000306489899 398324498 /nfs/dbraw/zinc/32/44/98/398324498.db2.gz MCBHMFDEJQCQJF-RFZPGFLSSA-N 0 0 200.267 0.958 10 0 BCAERN C[C@H]1SCC[C@@H]1Nc1nnc(N)o1 ZINC000306489900 398324350 /nfs/dbraw/zinc/32/43/50/398324350.db2.gz MCBHMFDEJQCQJF-UHNVWZDZSA-N 0 0 200.267 0.958 10 0 BCAERN C[C@@H]1SCC[C@H]1Nc1nnc(N)o1 ZINC000306489898 398324365 /nfs/dbraw/zinc/32/43/65/398324365.db2.gz MCBHMFDEJQCQJF-CRCLSJGQSA-N 0 0 200.267 0.958 10 0 BCAERN C[C@@H](C(N)=O)N1CCC(Nc2cccnn2)CC1 ZINC000105804415 398325258 /nfs/dbraw/zinc/32/52/58/398325258.db2.gz GBIHFWIPSCCPPU-VIFPVBQESA-N 0 0 249.318 0.227 10 0 BCAERN CNC(=O)c1nc(NN)ccc1Cl ZINC000051095662 346878505 /nfs/dbraw/zinc/87/85/05/346878505.db2.gz VAMNQUIIFFXFFQ-UHFFFAOYSA-N 0 0 200.629 0.380 10 0 BCAERN C[C@H](C[NH+]1CCN(CC(F)F)CC1)C(=O)[O-] ZINC000575441653 398328345 /nfs/dbraw/zinc/32/83/45/398328345.db2.gz XRUBAMOCXNATTM-MRVPVSSYSA-N 0 0 236.262 0.590 10 0 BCAERN C[C@@H](NC(=O)[C@H](N)CC(N)=O)c1cccs1 ZINC000037482137 398328455 /nfs/dbraw/zinc/32/84/55/398328455.db2.gz ILHJVKWUXYDYDN-RNFRBKRXSA-N 0 0 241.316 0.128 10 0 BCAERN C[C@@H]1NCN(CC(F)(F)C(F)F)C1=O ZINC000230692061 346883029 /nfs/dbraw/zinc/88/30/29/346883029.db2.gz KIRDLCYTRDWIEF-BYPYZUCNSA-N 0 0 214.162 0.665 10 0 BCAERN CCCCOC[C@@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000300301426 398344719 /nfs/dbraw/zinc/34/47/19/398344719.db2.gz YYVTYFVRSBPZOL-QWRGUYRKSA-N 0 0 245.319 0.713 10 0 BCAERN O=C(C[C@@H]1CCCO1)N1CC[C@H](CCO)C1 ZINC000162406235 349694303 /nfs/dbraw/zinc/69/43/03/349694303.db2.gz JIUFGQHLUITFTO-MNOVXSKESA-N 0 0 227.304 0.786 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)[C@H](O)C2)n1C ZINC000351817069 136255530 /nfs/dbraw/zinc/25/55/30/136255530.db2.gz UFJIOZARYBSJDD-RKDXNWHRSA-N 0 0 224.308 0.190 10 0 BCAERN O=C([C@@H]1CCCO1)N1CC[C@H](CCO)C1 ZINC000162414194 349698259 /nfs/dbraw/zinc/69/82/59/349698259.db2.gz LKJMUIGYKCKCDL-ZJUUUORDSA-N 0 0 213.277 0.396 10 0 BCAERN Nc1nc2cc(-n3cnnc3)ccc2o1 ZINC000040542185 342973494 /nfs/dbraw/zinc/97/34/94/342973494.db2.gz RAXIEFINHVMJRT-UHFFFAOYSA-N 0 0 201.189 0.991 10 0 BCAERN C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000387597057 346910509 /nfs/dbraw/zinc/91/05/09/346910509.db2.gz UZIYANLGSNGBRR-ZYUZMQFOSA-N 0 0 215.293 0.281 10 0 BCAERN CCc1nnc(CN[C@H]2C[C@@H](O)C2(C)C)n1C ZINC000516935448 259337093 /nfs/dbraw/zinc/33/70/93/259337093.db2.gz YWNIHQBAHMPGJR-DTWKUNHWSA-N 0 0 238.335 0.627 10 0 BCAERN C[NH2+][C@@H](CC(C)(C)C)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000387493842 342979854 /nfs/dbraw/zinc/97/98/54/342979854.db2.gz ZXCQRLPUGKMNLD-BDAKNGLRSA-N 0 0 244.335 0.942 10 0 BCAERN CCCCOC[C@@H](O)CN1CC(OC)C1 ZINC000308791686 346912402 /nfs/dbraw/zinc/91/24/02/346912402.db2.gz HNYOGZIIVISCPB-JTQLQIEISA-N 0 0 217.309 0.495 10 0 BCAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](C)C(C)C ZINC000368897269 187220464 /nfs/dbraw/zinc/22/04/64/187220464.db2.gz QMYNELINYWVQCW-INTQDDNPSA-N 0 0 242.319 0.129 10 0 BCAERN CC(C)c1ccc(S(N)(=O)=O)nc1 ZINC000022114227 343040008 /nfs/dbraw/zinc/04/00/08/343040008.db2.gz YMGPPCIQOPLDKE-UHFFFAOYSA-N 0 0 200.263 0.852 10 0 BCAERN O=C([C@@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 ZINC000043299747 343041088 /nfs/dbraw/zinc/04/10/88/343041088.db2.gz ONGYJZWRFZQWSI-HTQZYQBOSA-N 0 0 218.274 0.027 10 0 BCAERN CC(C)(C)[C@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000303524455 187223698 /nfs/dbraw/zinc/22/36/98/187223698.db2.gz YITMCLNEYVOFTB-SSDOTTSWSA-N 0 0 228.292 0.724 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(CCO)C1CCC1 ZINC000222110311 259344978 /nfs/dbraw/zinc/34/49/78/259344978.db2.gz ZYUBMCGVUSXTLB-KOLCDFICSA-N 0 0 227.304 0.785 10 0 BCAERN NN1C(=O)N[C@@]2(CCc3ccccc3C2)C1=O ZINC000118609519 343050661 /nfs/dbraw/zinc/05/06/61/343050661.db2.gz ROKNBKIGAILXHG-GFCCVEGCSA-N 0 0 231.255 0.340 10 0 BCAERN NC(=S)N1CCO[C@H]2CCCC[C@H]21 ZINC000043426723 343066910 /nfs/dbraw/zinc/06/69/10/343066910.db2.gz MJOFDMNGFROCIR-SFYZADRCSA-N 0 0 200.307 0.873 10 0 BCAERN Cc1nn([C@H]2CCC[NH2+]C2)cc1C(=O)[O-] ZINC000084251613 343074144 /nfs/dbraw/zinc/07/41/44/343074144.db2.gz HYMNWVYYTVDSDL-QMMMGPOBSA-N 0 0 209.249 0.814 10 0 BCAERN CC(C)(C)OC(=O)[C@]1(C)C[NH2+]CCO1 ZINC000584881095 343081978 /nfs/dbraw/zinc/08/19/78/343081978.db2.gz LTWCUCLTUUFZLU-JTQLQIEISA-N 0 0 201.266 0.707 10 0 BCAERN O=C([O-])C[N@@H+]1CCC[C@H](NC(=O)C2CCC2)C1 ZINC000584883818 343086927 /nfs/dbraw/zinc/08/69/27/343086927.db2.gz NOYHHAITKXXDTE-JTQLQIEISA-N 0 0 240.303 0.452 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883771 343087035 /nfs/dbraw/zinc/08/70/35/343087035.db2.gz HQWXPUNTJKSAGC-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000584883842 343087070 /nfs/dbraw/zinc/08/70/70/343087070.db2.gz QEEFXMJXJCRROZ-JTQLQIEISA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@@]1(C(=O)OC)N[C@H](C)Cc2nc[nH]c21 ZINC000584883895 343087526 /nfs/dbraw/zinc/08/75/26/343087526.db2.gz WCDWRXFIJGHLPQ-RDDDGLTNSA-N 0 0 223.276 0.722 10 0 BCAERN COC(=O)[C@H]1C[NH2+]C[C@@H](N2CCCC2)C1 ZINC000107214234 343075618 /nfs/dbraw/zinc/07/56/18/343075618.db2.gz IIDSVJFGGREHFW-ZJUUUORDSA-N 0 0 212.293 0.233 10 0 BCAERN C[NH+](C)C[C@@H](O)C[C@]1(C(=O)[O-])CCCOC1 ZINC000309350299 343077369 /nfs/dbraw/zinc/07/73/69/343077369.db2.gz BRLGHGDHWJFPDN-GXSJLCMTSA-N 0 0 231.292 0.180 10 0 BCAERN NC(=O)OCc1cccc(COC(N)=O)c1 ZINC000141903719 343102257 /nfs/dbraw/zinc/10/22/57/343102257.db2.gz FSPRIMKLIVYESK-UHFFFAOYSA-N 0 0 224.216 0.877 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@@H](O)C[C@H]2C)CCOC1 ZINC000640803429 362051139 /nfs/dbraw/zinc/05/11/39/362051139.db2.gz LHRPPZYDSRIQJY-FOGDFJRCSA-N 0 0 243.303 0.164 10 0 BCAERN CN(C)C(=O)[C@@](C)(CN(F)F)N(F)F ZINC000142289926 343107553 /nfs/dbraw/zinc/10/75/53/343107553.db2.gz VTFYKDLFHQQNSB-ZCFIWIBFSA-N 0 0 217.166 0.975 10 0 BCAERN CC[C@H](CO)Nc1nc(Cl)cnc1N ZINC000142616073 343111278 /nfs/dbraw/zinc/11/12/78/343111278.db2.gz BRIYOBNVBKVLPQ-RXMQYKEDSA-N 0 0 216.672 0.895 10 0 BCAERN Cc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-] ZINC000026995372 343111959 /nfs/dbraw/zinc/11/19/59/343111959.db2.gz NPPFLFLMNSMLEQ-UHFFFAOYSA-N 0 0 240.240 0.449 10 0 BCAERN COC(=O)[C@@H]1COCCN1C(C)(C)C ZINC000142772766 343112350 /nfs/dbraw/zinc/11/23/50/343112350.db2.gz ZLCBWTYLDVDBHU-QMMMGPOBSA-N 0 0 201.266 0.659 10 0 BCAERN COCc1cc(=O)[nH]c(-c2cnccn2)n1 ZINC000045895540 187233041 /nfs/dbraw/zinc/23/30/41/187233041.db2.gz ZQSGYBYSNVTINE-UHFFFAOYSA-N 0 0 218.216 0.373 10 0 BCAERN O=c1[nH]nc2cc(-c3ccncc3)ncn21 ZINC000045955553 187233118 /nfs/dbraw/zinc/23/31/18/187233118.db2.gz ATQRORZAISILQQ-UHFFFAOYSA-N 0 0 213.200 0.480 10 0 BCAERN COCCOc1c(Cl)cnn(C)c1=O ZINC000145006661 343146140 /nfs/dbraw/zinc/14/61/40/343146140.db2.gz FGEDAJHKQMUJNI-UHFFFAOYSA-N 0 0 218.640 0.459 10 0 BCAERN CC(C)(O)C[N@@H+]1CCN2CCCC[C@H]2C1 ZINC000248370769 343123356 /nfs/dbraw/zinc/12/33/56/343123356.db2.gz XXYGYCADFVWYBB-NSHDSACASA-N 0 0 212.337 0.927 10 0 BCAERN CCc1c(C)nc2sc(N)nn2c1=O ZINC000027838013 343124872 /nfs/dbraw/zinc/12/48/72/343124872.db2.gz XQZMKZMTPYORDL-UHFFFAOYSA-N 0 0 210.262 0.604 10 0 BCAERN Cn1nc(-c2ccccc2)nc1S(C)(=O)=O ZINC000028758058 343132345 /nfs/dbraw/zinc/13/23/45/343132345.db2.gz MGYCYMZLGNXUGK-UHFFFAOYSA-N 0 0 237.284 0.886 10 0 BCAERN Cc1ccc2c(c1)CC[C@]21NC(=O)NC1=O ZINC000165139331 343137139 /nfs/dbraw/zinc/13/71/39/343137139.db2.gz ZFLNOKMYQNNENE-LBPRGKRZSA-N 0 0 216.240 0.976 10 0 BCAERN Cc1ccc2c(c1)CC[C@@]21NC(=O)NC1=O ZINC000165139444 343137254 /nfs/dbraw/zinc/13/72/54/343137254.db2.gz ZFLNOKMYQNNENE-GFCCVEGCSA-N 0 0 216.240 0.976 10 0 BCAERN Nc1ccccc1NC(=O)[C@@H]1CCC(=O)N1 ZINC000036269959 343142906 /nfs/dbraw/zinc/14/29/06/343142906.db2.gz HOVIHFVVYRGLBO-VIFPVBQESA-N 0 0 219.244 0.486 10 0 BCAERN [NH3+][C@H](CCc1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000035677821 343142992 /nfs/dbraw/zinc/14/29/92/343142992.db2.gz YLRIJQHXHLYYBA-SECBINFHSA-N 0 0 224.216 0.939 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000127511349 343178592 /nfs/dbraw/zinc/17/85/92/343178592.db2.gz PJEGAHJCXJKAQJ-KCJUWKMLSA-N 0 0 228.292 0.450 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)NC(=O)[C@H](C)C(=O)[O-] ZINC000122063191 343158231 /nfs/dbraw/zinc/15/82/31/343158231.db2.gz FOCRUWAZMJIYJX-VHSXEESVSA-N 0 0 244.335 0.800 10 0 BCAERN CCNC(=O)[C@H](NC(N)=O)[C@@H](C)CC ZINC000047655161 136277122 /nfs/dbraw/zinc/27/71/22/136277122.db2.gz BWRHUIHOGXVEDN-NKWVEPMBSA-N 0 0 201.270 0.206 10 0 BCAERN CC1=CS(=O)(=O)[C@@H](C)CS1(=O)=O ZINC000006037920 187248997 /nfs/dbraw/zinc/24/89/97/187248997.db2.gz WICDRHMSCYGNQI-LURJTMIESA-N 0 0 210.276 0.079 10 0 BCAERN CC(C)(C)OC(=O)Nc1nc2n(n1)CCNC2 ZINC000220004323 343241370 /nfs/dbraw/zinc/24/13/70/343241370.db2.gz IGVYSFAKKNZAAL-UHFFFAOYSA-N 0 0 239.279 0.728 10 0 BCAERN CC(C)n1c2nc(N)ncc2ccc1=O ZINC000032915099 343244039 /nfs/dbraw/zinc/24/40/39/343244039.db2.gz ZYFVLSKRUYEIDF-UHFFFAOYSA-N 0 0 204.233 0.955 10 0 BCAERN Nc1ncc2ccc(=O)n(C3CC3)c2n1 ZINC000032915103 343244226 /nfs/dbraw/zinc/24/42/26/343244226.db2.gz YJLNAMJAXVJXBX-UHFFFAOYSA-N 0 0 202.217 0.709 10 0 BCAERN C[C@H](NS(=O)(=O)c1c[nH]cn1)[C@H]1CCCO1 ZINC000069948087 136278292 /nfs/dbraw/zinc/27/82/92/136278292.db2.gz QJDXWTZMWFQLMH-JGVFFNPUSA-N 0 0 245.304 0.256 10 0 BCAERN CCOc1ccc(O[C@@H]2CCNC2=O)cn1 ZINC000217045076 343247500 /nfs/dbraw/zinc/24/75/00/343247500.db2.gz RKXPBYIBYKNNOR-SECBINFHSA-N 0 0 222.244 0.748 10 0 BCAERN O=c1ccc(CO)nn1[C@@H]1CCCCO1 ZINC000217049190 343247554 /nfs/dbraw/zinc/24/75/54/343247554.db2.gz MHWGCAJJSBVYAG-JTQLQIEISA-N 0 0 210.233 0.435 10 0 BCAERN COc1ccc([C@H](O)[C@@H](CO)NC(C)=O)cc1 ZINC000221007522 343283162 /nfs/dbraw/zinc/28/31/62/343283162.db2.gz FTCKZMKSDJVBHN-NEPJUHHUSA-N 0 0 239.271 0.226 10 0 BCAERN CC(C)C[C@H]([NH3+])C(=O)NC1CCC(O)CC1 ZINC000019430937 187252203 /nfs/dbraw/zinc/25/22/03/187252203.db2.gz QBFQOGFRQHKMGP-ILDUYXDCSA-N 0 0 228.336 0.780 10 0 BCAERN COC[C@H](N)C(=O)OCc1ccccc1 ZINC000034114101 343264629 /nfs/dbraw/zinc/26/46/29/343264629.db2.gz PLGIWPZJAPVLTD-JTQLQIEISA-N 0 0 209.245 0.704 10 0 BCAERN CCOC(=O)CCCC[C@H](O)CCO ZINC000034173346 343265883 /nfs/dbraw/zinc/26/58/83/343265883.db2.gz JFMQBPVBNXGKMF-VIFPVBQESA-N 0 0 204.266 0.853 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@H]1CCCCO1 ZINC000084223969 136290918 /nfs/dbraw/zinc/29/09/18/136290918.db2.gz NUXNJEUUNIISLC-GARJFASQSA-N 0 0 227.304 0.833 10 0 BCAERN OC[C@@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H]1O ZINC000200201289 343271287 /nfs/dbraw/zinc/27/12/87/343271287.db2.gz LNNNNWKNRRIXCR-MMWGEVLESA-N 0 0 242.296 0.218 10 0 BCAERN COP(=O)(CS(C)(=O)=O)OC ZINC000034492905 343273072 /nfs/dbraw/zinc/27/30/72/343273072.db2.gz IVOKOLXLZBLDCG-UHFFFAOYSA-N 0 0 202.168 0.474 10 0 BCAERN CN(Cc1cscn1)C(=O)[C@H]1COCCN1 ZINC000083873302 136286467 /nfs/dbraw/zinc/28/64/67/136286467.db2.gz ZSRYWSUTFNODCE-SECBINFHSA-N 0 0 241.316 0.090 10 0 BCAERN CCOC(=O)/C=C1\S[C@H](C)C(=O)N1C ZINC000200298131 343277844 /nfs/dbraw/zinc/27/78/44/343277844.db2.gz XKEMEYORHOPBTP-XOQWBGJWSA-N 0 0 215.274 0.985 10 0 BCAERN O=C(c1cnccn1)N1CCCC[C@H]1CO ZINC000035215529 343290276 /nfs/dbraw/zinc/29/02/76/343290276.db2.gz RLUILNZJHGCOHX-VIFPVBQESA-N 0 0 221.260 0.464 10 0 BCAERN OC[C@@H](O)Cc1cc(F)c(F)cc1F ZINC000200318477 343278470 /nfs/dbraw/zinc/27/84/70/343278470.db2.gz ZKDAWHFVCXDJAR-LURJTMIESA-N 0 0 206.163 1.000 10 0 BCAERN Cc1ccc(N)c(S(N)(=O)=O)c1C ZINC000037055126 343332425 /nfs/dbraw/zinc/33/24/25/343332425.db2.gz GAOPEHVMWYPKND-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN COc1cc([C@@H](CO)NO)cc(OC)c1O ZINC000309363755 343333131 /nfs/dbraw/zinc/33/31/31/343333131.db2.gz NCHNBOQOUXTBPE-SSDOTTSWSA-N 0 0 229.232 0.422 10 0 BCAERN COC(=O)[C@@H](O)NC(=O)OC(C)(C)C ZINC000038251938 343373131 /nfs/dbraw/zinc/37/31/31/343373131.db2.gz IMINORJNGUDNRH-RXMQYKEDSA-N 0 0 205.210 0.003 10 0 BCAERN C[C@@H](O)Cn1cnc2c1ncnc2Cl ZINC000038844458 343379897 /nfs/dbraw/zinc/37/98/97/343379897.db2.gz LVNBNKMMTVWRJO-RXMQYKEDSA-N 0 0 212.640 0.861 10 0 BCAERN C/C(=C\c1ccccc1)C(=O)OC[C@H](O)CO ZINC000027648045 187255971 /nfs/dbraw/zinc/25/59/71/187255971.db2.gz MQHMWKSAAHWSNZ-OFFHKIPUSA-N 0 0 236.267 0.986 10 0 BCAERN CC(=O)NCCNC(=O)c1cc(N)ccc1F ZINC000036746212 187258812 /nfs/dbraw/zinc/25/88/12/187258812.db2.gz VUSGUVZNCLRRPE-UHFFFAOYSA-N 0 0 239.250 0.274 10 0 BCAERN CC1(C)[C@@H]2c3[nH]nc(-c4nn[nH]n4)c3C[C@@H]21 ZINC000034632933 187257509 /nfs/dbraw/zinc/25/75/09/187257509.db2.gz VSBDNNUJQGUHKD-WDSKDSINSA-N 0 0 216.248 0.886 10 0 BCAERN COc1ccc(Cn2cnc(N)n2)cc1OC ZINC000037730112 187260171 /nfs/dbraw/zinc/26/01/71/187260171.db2.gz BDRWPOJSSPGUPA-UHFFFAOYSA-N 0 0 234.259 0.926 10 0 BCAERN CCOc1nsnc1S(C)(=O)=O ZINC000039099608 343383000 /nfs/dbraw/zinc/38/30/00/343383000.db2.gz FBSRVFONCVGKRJ-UHFFFAOYSA-N 0 0 208.264 0.340 10 0 BCAERN CCOc1ncc(C(=O)SC)c(N)n1 ZINC000039099950 343383598 /nfs/dbraw/zinc/38/35/98/343383598.db2.gz PBPYCTQYAISLBH-UHFFFAOYSA-N 0 0 213.262 0.961 10 0 BCAERN CCc1ccc(C(=O)c2cnccn2)n1N ZINC000039101888 343384466 /nfs/dbraw/zinc/38/44/66/343384466.db2.gz MFMYXQORFCNSPF-UHFFFAOYSA-N 0 0 216.244 0.785 10 0 BCAERN O=C1CO[C@@H](c2ccc3c(c2)OCCO3)CN1 ZINC000039135118 343386227 /nfs/dbraw/zinc/38/62/27/343386227.db2.gz WFHBIFUKFCENMF-LLVKDONJSA-N 0 0 235.239 0.645 10 0 BCAERN COC(=O)[C@@H]1NCCC[C@H]1c1c[nH]cn1 ZINC000039224268 343387134 /nfs/dbraw/zinc/38/71/34/343387134.db2.gz SFLZHJMUTAPRND-IONNQARKSA-N 0 0 209.249 0.418 10 0 BCAERN COC(=O)N[C@H]1c2ccccc2CNC1=O ZINC000039251257 343387645 /nfs/dbraw/zinc/38/76/45/343387645.db2.gz PVPNCRWOTQKALN-VIFPVBQESA-N 0 0 220.228 0.714 10 0 BCAERN C[Si](C)(C)COC(=O)[C@@H]1COCCN1 ZINC000201994122 343392691 /nfs/dbraw/zinc/39/26/91/343392691.db2.gz FXUCINLGGJUUIB-QMMMGPOBSA-N 0 0 217.341 0.395 10 0 BCAERN Nc1ccc2cnn(CCOCCO)c2c1 ZINC000040229014 343399188 /nfs/dbraw/zinc/39/91/88/343399188.db2.gz DIEVTTKOETZEIE-UHFFFAOYSA-N 0 0 221.260 0.627 10 0 BCAERN [NH3+][C@H](c1nnn[n-]1)c1ccc(F)c(F)c1 ZINC000040397059 343401939 /nfs/dbraw/zinc/40/19/39/343401939.db2.gz ZGXDCVWQTUZRCJ-ZETCQYMHSA-N 0 0 211.175 0.526 10 0 BCAERN COC(=O)c1cn([C@H]2CCCC[C@H]2O)nn1 ZINC000040555260 343406881 /nfs/dbraw/zinc/40/68/81/343406881.db2.gz BGODSZVUMNXWHB-DTWKUNHWSA-N 0 0 225.248 0.541 10 0 BCAERN C[C@@H]1CN(S(=O)(=O)CC(F)(F)F)CCO1 ZINC000335728877 136348318 /nfs/dbraw/zinc/34/83/18/136348318.db2.gz UWHGPKPPAJDRAN-ZCFIWIBFSA-N 0 0 247.238 0.599 10 0 BCAERN COCCOCC(=O)N1C[C@H]2CCC[C@@H]21 ZINC000349348432 136342729 /nfs/dbraw/zinc/34/27/29/136342729.db2.gz MXVSKDWVKRJABH-ZJUUUORDSA-N 0 0 213.277 0.660 10 0 BCAERN NC(=S)c1cccc(OC2COC2)n1 ZINC000165482527 343447839 /nfs/dbraw/zinc/44/78/39/343447839.db2.gz MONUIKNTYJZJPW-UHFFFAOYSA-N 0 0 210.258 0.493 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)N1CCCCC1 ZINC000083166686 343477675 /nfs/dbraw/zinc/47/76/75/343477675.db2.gz RZYSMXIUYLHTHV-UHFFFAOYSA-N 0 0 248.348 0.532 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1cccs1 ZINC000157530676 133487333 /nfs/dbraw/zinc/48/73/33/133487333.db2.gz HIMTVHRNPWVYRR-YFKPBYRVSA-N 0 0 206.292 0.602 10 0 BCAERN COc1c(C)c(COC(C)=O)ncc1CO ZINC000044135960 343492585 /nfs/dbraw/zinc/49/25/85/343492585.db2.gz FNMCMPIACYABKB-UHFFFAOYSA-N 0 0 225.244 0.954 10 0 in-vitro BCAERN O=S1(=O)CCC(O)(C(F)(F)F)CC1 ZINC000043368018 343468566 /nfs/dbraw/zinc/46/85/66/343468566.db2.gz XCMBHFDPNMMTNX-UHFFFAOYSA-N 0 0 218.196 0.488 10 0 BCAERN CC(C)N(CCCO)C(=O)[C@H](C)n1cncn1 ZINC000038099621 187262492 /nfs/dbraw/zinc/26/24/92/187262492.db2.gz ZTAPUVPMZZWNOA-JTQLQIEISA-N 0 0 240.307 0.459 10 0 BCAERN CC(=O)N1CCCC[C@H]1S(C)(=O)=O ZINC000616615804 343522388 /nfs/dbraw/zinc/52/23/88/343522388.db2.gz BMJYESXSVHYSRM-MRVPVSSYSA-N 0 0 205.279 0.390 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cncnc1 ZINC000616618844 343522933 /nfs/dbraw/zinc/52/29/33/343522933.db2.gz OXKNGRQACORWDO-VIFPVBQESA-N 0 0 242.304 0.207 10 0 BCAERN NN=c1[nH]c2ccc(C(N)=O)cc2s1 ZINC000045237200 343526823 /nfs/dbraw/zinc/52/68/23/343526823.db2.gz WJRHNRVSOGHKNW-UHFFFAOYSA-N 0 0 208.246 0.681 10 0 BCAERN CC(=O)NCCNC(=O)c1cc(N)c(C)s1 ZINC000040304136 187263453 /nfs/dbraw/zinc/26/34/53/187263453.db2.gz WMZZQWXIHPTZMC-UHFFFAOYSA-N 0 0 241.316 0.505 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2conn2)C1 ZINC000616661020 343532956 /nfs/dbraw/zinc/53/29/56/343532956.db2.gz ZDZRVKNFGNNZER-MRVPVSSYSA-N 0 0 241.247 0.642 10 0 BCAERN CC(=O)N1CCO[C@H](c2ncc[nH]2)CC1 ZINC000616665352 343533352 /nfs/dbraw/zinc/53/33/52/343533352.db2.gz GLGJIIURALIWCR-VIFPVBQESA-N 0 0 209.249 0.720 10 0 BCAERN [NH3+]C[C@H]1CNc2ccccc2N1C(=O)[O-] ZINC000616682854 343536554 /nfs/dbraw/zinc/53/65/54/343536554.db2.gz DMEIEVXAQLPKQT-ZETCQYMHSA-N 0 0 207.233 0.924 10 0 BCAERN NS(=O)(=O)N1CCc2ccccc2[C@@H]1F ZINC000616680269 343536583 /nfs/dbraw/zinc/53/65/83/343536583.db2.gz LMJGVAPHWPRZBR-SECBINFHSA-N 0 0 230.264 0.716 10 0 BCAERN NOCCCCCCN1C(=O)C=CC1=O ZINC000203796042 343546414 /nfs/dbraw/zinc/54/64/14/343546414.db2.gz BTYLBZCHKFVAAA-UHFFFAOYSA-N 0 0 212.249 0.362 10 0 BCAERN Cc1c(C(=O)N2CCOC[C@@H]2C)cnn1C ZINC000047665602 343564581 /nfs/dbraw/zinc/56/45/81/343564581.db2.gz BXFLDCUZJVODOZ-QMMMGPOBSA-N 0 0 223.276 0.589 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[NH2+]C1 ZINC000040483358 187264335 /nfs/dbraw/zinc/26/43/35/187264335.db2.gz CWPHOAUEPOKESV-VIFPVBQESA-N 0 0 228.292 0.308 10 0 BCAERN Cc1c(N)ccc(=O)n1CCOC1CC1 ZINC000711669763 537782521 /nfs/dbraw/zinc/78/25/21/537782521.db2.gz JCKRDZDIYCKZRT-UHFFFAOYSA-N 0 0 208.261 0.918 10 0 BCAERN CCc1nc2ncc(CCCO)cn2n1 ZINC000711977119 537784410 /nfs/dbraw/zinc/78/44/10/537784410.db2.gz YRCVDIFBBJXXLX-UHFFFAOYSA-N 0 0 206.249 0.612 10 0 BCAERN CCC1(CC)C(=O)N=C2N=CNN2C1=O ZINC000712089253 537784553 /nfs/dbraw/zinc/78/45/53/537784553.db2.gz DIAHRBNEHLKUSW-UHFFFAOYSA-N 0 0 208.221 0.064 10 0 BCAERN O=C(CN1CCC[C@@H](CO)C1)c1ccc[nH]1 ZINC000049136935 343593792 /nfs/dbraw/zinc/59/37/92/343593792.db2.gz YGIZMGQZCRYYDF-SNVBAGLBSA-N 0 0 222.288 0.902 10 0 BCAERN C1CCn2c(nnc2[C@H]2COCCN2)C1 ZINC000083288046 187266982 /nfs/dbraw/zinc/26/69/82/187266982.db2.gz JLTFCGLSHCXLQL-MRVPVSSYSA-N 0 0 208.265 0.275 10 0 BCAERN COCCN1CCN(C(=O)[C@@H]2C[C@@H]2C)C[C@@H]1C ZINC000247258058 343616701 /nfs/dbraw/zinc/61/67/01/343616701.db2.gz YGKUQOQXGYZNND-SDDRHHMPSA-N 0 0 240.347 0.822 10 0 BCAERN O=C1OCc2c1ccc1c2CCO[C@H]1CO ZINC000168532609 343618015 /nfs/dbraw/zinc/61/80/15/343618015.db2.gz DXVQSHAQXDCTOX-NSHDSACASA-N 0 0 220.224 0.963 10 0 BCAERN CC(C)(O)c1cnn(C(=O)N2CCCC2)n1 ZINC000199841435 343597381 /nfs/dbraw/zinc/59/73/81/343597381.db2.gz XXNXZRKHHFLAKO-UHFFFAOYSA-N 0 0 224.264 0.569 10 0 BCAERN Nc1cnc(N2C[C@H]3CC[C@@H](C2)O3)nc1 ZINC000085539993 343597450 /nfs/dbraw/zinc/59/74/50/343597450.db2.gz VCKCJRJBBRWSOL-DTORHVGOSA-N 0 0 206.249 0.426 10 0 BCAERN [NH3+][C@@H]1CCN(Cc2ccc(F)cc2)C1=O ZINC000049647852 343604932 /nfs/dbraw/zinc/60/49/32/343604932.db2.gz OUTSOAHIPGLFEW-SNVBAGLBSA-N 0 0 208.236 0.885 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379864545 343643432 /nfs/dbraw/zinc/64/34/32/343643432.db2.gz XATVURGJHYHSQN-SVRRBLITSA-N 0 0 225.248 0.157 10 0 BCAERN CO[C@@H]1C[N@H+](C[C@H](O)C(C)C)[C@@](C)(C(=O)[O-])C1 ZINC000634695327 343623164 /nfs/dbraw/zinc/62/31/64/343623164.db2.gz SOCQBKNIXBGOET-JBLDHEPKSA-N 0 0 245.319 0.567 10 0 BCAERN Nc1cn(CCCOC(F)(F)F)nn1 ZINC000713401536 537798467 /nfs/dbraw/zinc/79/84/67/537798467.db2.gz MXTUPEDXYNJSSJ-UHFFFAOYSA-N 0 0 210.159 0.787 10 0 BCAERN C[C@@H]1CC[N@H+]([C@H]2CCN(C)C2)[C@@H]1C(=O)[O-] ZINC000299908173 349827867 /nfs/dbraw/zinc/82/78/67/349827867.db2.gz IKLAFPJSAIUVOD-UTLUCORTSA-N 0 0 212.293 0.486 10 0 BCAERN CCn1ccnc1C(=O)c1cn(C)cn1 ZINC000234205313 343662319 /nfs/dbraw/zinc/66/23/19/343662319.db2.gz YOIJHQDJSIVQBI-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CC(C)(C)O)O1 ZINC000087924187 343665810 /nfs/dbraw/zinc/66/58/10/343665810.db2.gz OHHIBYOHJIFJPZ-BDAKNGLRSA-N 0 0 215.293 0.783 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCc2c[nH]cn2)O1 ZINC000087924152 343665846 /nfs/dbraw/zinc/66/58/46/343665846.db2.gz SHKQKQOBOMJAPF-APPZFPTMSA-N 0 0 209.249 0.593 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)c1ccco1 ZINC000111846465 537800250 /nfs/dbraw/zinc/80/02/50/537800250.db2.gz HKICUATVGXQIAI-LURJTMIESA-N 0 0 210.185 0.841 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2CO)O1 ZINC000088141974 343708933 /nfs/dbraw/zinc/70/89/33/343708933.db2.gz CLXIERSGFJSXIX-KXUCPTDWSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1CCC[C@@H](C)[NH+]1C[C@H](N)C(=O)[O-] ZINC000043699983 343703889 /nfs/dbraw/zinc/70/38/89/343703889.db2.gz HYDMRTKBUIJYBO-HLTSFMKQSA-N 0 0 200.282 0.661 10 0 BCAERN Nc1ccc(Cl)cc1C(=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000013913424 343712015 /nfs/dbraw/zinc/71/20/15/343712015.db2.gz VCCXKKFHLAJBJJ-MRVPVSSYSA-N 0 0 242.662 0.907 10 0 BCAERN CCCn1cc(N)c(=O)n(CCC)c1=O ZINC000082614765 537807922 /nfs/dbraw/zinc/80/79/22/537807922.db2.gz FQYGPYPJUIUQHP-UHFFFAOYSA-N 0 0 211.265 0.412 10 0 BCAERN O[C@H]1CCCC[C@@H]1NN1CCOCC1 ZINC000215124274 349859324 /nfs/dbraw/zinc/85/93/24/349859324.db2.gz RYYSMWXNHZRAPA-UWVGGRQHSA-N 0 0 200.282 0.127 10 0 BCAERN CC(C)(NC(=O)C[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000054308879 187272459 /nfs/dbraw/zinc/27/24/59/187272459.db2.gz FSASKMWRWDOHSC-MRVPVSSYSA-N 0 0 228.292 0.356 10 0 BCAERN COC(=O)c1nnc([C@H]2CCO[C@H]2C)o1 ZINC000165562647 343746626 /nfs/dbraw/zinc/74/66/26/343746626.db2.gz KJEHARWIMPHWRL-WDSKDSINSA-N 0 0 212.205 0.749 10 0 BCAERN CN(C)N=c1nc(N)[nH]cc1Br ZINC000215215315 349863211 /nfs/dbraw/zinc/86/32/11/349863211.db2.gz JMCPZYKQSDSXJT-UHFFFAOYSA-N 0 0 232.085 0.710 10 0 BCAERN CC(=O)Cc1nc(-c2ncccn2)no1 ZINC000070996522 187275605 /nfs/dbraw/zinc/27/56/05/187275605.db2.gz MKMSMKPOKXKDMN-UHFFFAOYSA-N 0 0 204.189 0.658 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(N(C)C)cc1 ZINC000069604108 537827947 /nfs/dbraw/zinc/82/79/47/537827947.db2.gz PEURYAPDTYBDHX-NSHDSACASA-N 0 0 222.288 0.795 10 0 BCAERN C[C@H](C(=O)NC1CC1)n1cc(Cl)c(N)n1 ZINC000069759764 537831772 /nfs/dbraw/zinc/83/17/72/537831772.db2.gz SROVJXHRZLHWHC-RXMQYKEDSA-N 0 0 228.683 0.958 10 0 BCAERN COC1CC(C(=O)N2CC[C@H](CCO)C2)C1 ZINC000626209350 347001756 /nfs/dbraw/zinc/00/17/56/347001756.db2.gz PTPCUAWGLFATBR-KPPDAEKUSA-N 0 0 227.304 0.642 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@H](O)C1 ZINC000299913200 349882177 /nfs/dbraw/zinc/88/21/77/349882177.db2.gz OZNBWCWUVAENTK-IVZWLZJFSA-N 0 0 215.293 0.798 10 0 BCAERN O=C(c1ccco1)N1C[C@@H](F)C[C@H]1CO ZINC000334612382 343894129 /nfs/dbraw/zinc/89/41/29/343894129.db2.gz KQKFXFPLYISKAW-YUMQZZPRSA-N 0 0 213.208 0.825 10 0 BCAERN C[C@]1(O)CO[C@@H](c2ccccc2)O[C@@H]1CO ZINC000210091881 343895772 /nfs/dbraw/zinc/89/57/72/343895772.db2.gz JHJFGCPLHDPBDJ-UTUOFQBUSA-N 0 0 224.256 0.844 10 0 BCAERN CCNC(=O)CCn1cc(Cl)c(N)n1 ZINC000069759621 537832447 /nfs/dbraw/zinc/83/24/47/537832447.db2.gz LFFWLKHHSRPCOQ-UHFFFAOYSA-N 0 0 216.672 0.645 10 0 BCAERN COC(=O)c1cn(Cc2cc(OC)no2)nn1 ZINC000603221763 349897770 /nfs/dbraw/zinc/89/77/70/349897770.db2.gz GRLORJDFJFSVSB-UHFFFAOYSA-N 0 0 238.203 0.110 10 0 BCAERN Cn1ccc(C(=O)[C@H]2CSCCN2C)n1 ZINC000234310612 343940261 /nfs/dbraw/zinc/94/02/61/343940261.db2.gz REQKYERYBUSVAV-SECBINFHSA-N 0 0 225.317 0.650 10 0 BCAERN COC(=O)c1cn(C[C@@H]2CC(C)(C)CO2)nn1 ZINC000603236254 349893345 /nfs/dbraw/zinc/89/33/45/349893345.db2.gz WCNYTDLVUAVZCC-QMMMGPOBSA-N 0 0 239.275 0.880 10 0 BCAERN Cc1ncc(CN2C[C@@H](O)CC2=O)s1 ZINC000069974055 343945542 /nfs/dbraw/zinc/94/55/42/343945542.db2.gz XBRSOPGEAXDEFB-ZETCQYMHSA-N 0 0 212.274 0.545 10 0 BCAERN Cc1ncc(CN2C[C@H](O)CC2=O)s1 ZINC000069974052 343945588 /nfs/dbraw/zinc/94/55/88/343945588.db2.gz XBRSOPGEAXDEFB-SSDOTTSWSA-N 0 0 212.274 0.545 10 0 BCAERN NC(=S)CNC(=O)[C@H]1CCCS1 ZINC000069982584 343945782 /nfs/dbraw/zinc/94/57/82/343945782.db2.gz ZJSSIKZAFWKCSA-RXMQYKEDSA-N 0 0 204.320 0.284 10 0 BCAERN CNC(=O)[C@H](C)Nc1snc(N)c1C ZINC000234357179 343947824 /nfs/dbraw/zinc/94/78/24/343947824.db2.gz OHSMLQIWKSNZCP-YFKPBYRVSA-N 0 0 214.294 0.580 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(N)ns1 ZINC000234353927 343947880 /nfs/dbraw/zinc/94/78/80/343947880.db2.gz QNOGTJUPUWMIQO-BYPYZUCNSA-N 0 0 200.267 0.272 10 0 BCAERN C[C@H]1SCC[C@]12N[C@H](C(=O)[O-])CS2 ZINC000235683426 344045983 /nfs/dbraw/zinc/04/59/83/344045983.db2.gz GLDSNPVDVXATOS-GKROBHDKSA-N 0 0 219.331 0.998 10 0 BCAERN O=C(N[C@H]1CCC12CCCC2)[C@H]1CNC(=O)C1 ZINC000335878156 344046056 /nfs/dbraw/zinc/04/60/56/344046056.db2.gz ZQDLYYQYEVIKPE-ZJUUUORDSA-N 0 0 236.315 0.962 10 0 BCAERN COc1ccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])cc1C ZINC000082360871 187282032 /nfs/dbraw/zinc/28/20/32/187282032.db2.gz BRMVGWDPJIJYDS-ZJUUUORDSA-N 0 0 225.244 0.449 10 0 BCAERN CC(C)(C)OC(=O)N[C@H](CO)[C@@H]1CCOC1 ZINC000091692197 187286522 /nfs/dbraw/zinc/28/65/22/187286522.db2.gz MPDQVMSQLKWPHZ-RKDXNWHRSA-N 0 0 231.292 0.909 10 0 BCAERN CC(C)(C)/C=C/C(=O)N1CCOC[C@H]1C(N)=O ZINC000091782856 187286570 /nfs/dbraw/zinc/28/65/70/187286570.db2.gz UMHQGHJQYLJLKT-MOVJSRMASA-N 0 0 240.303 0.301 10 0 BCAERN COc1nc(C(N)=O)ccc1OC1CC1 ZINC000095731192 187287365 /nfs/dbraw/zinc/28/73/65/187287365.db2.gz GEDLJCYBHULMMX-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN CC(C)[C@H](NN)[C@H]1CCCCS1(=O)=O ZINC000126822486 344116077 /nfs/dbraw/zinc/11/60/77/344116077.db2.gz WZDXYAZYXUFNGX-BDAKNGLRSA-N 0 0 220.338 0.442 10 0 BCAERN CCCNS(=O)(=O)c1cc(N)ccc1OC ZINC000021803416 537839085 /nfs/dbraw/zinc/83/90/85/537839085.db2.gz UFCPTNBWCAETQW-UHFFFAOYSA-N 0 0 244.316 0.966 10 0 BCAERN C[C@@H]1C[C@@]2(C[N@@H+]1C)N[C@H](C(=O)[O-])CS2 ZINC000127316312 344133651 /nfs/dbraw/zinc/13/36/51/344133651.db2.gz HARUXYGUBNKLMB-BKPPORCPSA-N 0 0 216.306 0.196 10 0 BCAERN CN(C)S(=O)(=O)c1cc(C=O)ccc1F ZINC000036467782 344140948 /nfs/dbraw/zinc/14/09/48/344140948.db2.gz UIHNZHVGAYTTPY-UHFFFAOYSA-N 0 0 231.248 0.889 10 0 BCAERN COC(=O)c1cnc2ccc(N)nc2c1 ZINC000260313278 344145410 /nfs/dbraw/zinc/14/54/10/344145410.db2.gz DSNFOFRTNHXAIB-UHFFFAOYSA-N 0 0 203.201 0.999 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccncc2)C1 ZINC000309941646 344145552 /nfs/dbraw/zinc/14/55/52/344145552.db2.gz BVHNKAZCEURTOP-JTQLQIEISA-N 0 0 221.260 0.794 10 0 BCAERN CC(=O)SC[C@]1(O)C[NH+]2CCC1CC2 ZINC000095938321 187288749 /nfs/dbraw/zinc/28/87/49/187288749.db2.gz XHADZQDUODCVBM-SNVBAGLBSA-N 0 0 215.318 0.723 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CCCOC2 ZINC000234599939 344155329 /nfs/dbraw/zinc/15/53/29/344155329.db2.gz PYHQDBVXNJQBIH-YUMQZZPRSA-N 0 0 206.625 0.674 10 0 BCAERN C/C=C\C(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616573240 344185101 /nfs/dbraw/zinc/18/51/01/344185101.db2.gz QUDBKKFHJDAZOB-ZMWSMAPVSA-N 0 0 240.303 0.603 10 0 BCAERN CC(=S)N1CCC[C@H]1C(=O)N(C)C ZINC000306473786 344204496 /nfs/dbraw/zinc/20/44/96/344204496.db2.gz FCDBPZOUIXBBTF-QMMMGPOBSA-N 0 0 200.307 0.886 10 0 BCAERN COC(=O)c1ccc(NS(C)(=O)=O)cc1O ZINC000217764420 344206416 /nfs/dbraw/zinc/20/64/16/344206416.db2.gz QYPDHCHCOWWYES-UHFFFAOYSA-N 0 0 245.256 0.550 10 0 BCAERN COc1cc(CSC[C@@H](O)CO)on1 ZINC000600527277 344258062 /nfs/dbraw/zinc/25/80/62/344258062.db2.gz CJMFHGYNLNTXSM-LURJTMIESA-N 0 0 219.262 0.270 10 0 BCAERN CC1(C)CC(NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000395391494 344266784 /nfs/dbraw/zinc/26/67/84/344266784.db2.gz AGTFVFILHINXDZ-SSDOTTSWSA-N 0 0 210.277 0.427 10 0 BCAERN CCOC(=O)COc1ccc2[nH]c(=O)cnc2c1 ZINC000219661501 344287583 /nfs/dbraw/zinc/28/75/83/344287583.db2.gz SYLLYKUZUMVOAS-UHFFFAOYSA-N 0 0 248.238 0.865 10 0 BCAERN COC(=O)c1cc(CO)c(O)c(CO)c1 ZINC000145442824 344330883 /nfs/dbraw/zinc/33/08/83/344330883.db2.gz DPNBDIRPPUKLOU-UHFFFAOYSA-N 0 0 212.201 0.163 10 0 BCAERN CSCCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000600592971 344331571 /nfs/dbraw/zinc/33/15/71/344331571.db2.gz RNBGKKSAGSDTBL-DTWKUNHWSA-N 0 0 233.333 0.396 10 0 BCAERN COc1c(=O)c(=O)c1NCc1ccccc1 ZINC000100251858 187290385 /nfs/dbraw/zinc/29/03/85/187290385.db2.gz NFAHWDRKNHWFQR-UHFFFAOYSA-N 0 0 217.224 0.903 10 0 BCAERN CN(Cc1ncc[nH]1)C[C@@H]1CN(C)CCO1 ZINC000600643322 344349960 /nfs/dbraw/zinc/34/99/60/344349960.db2.gz IXWUULYHVQKRSO-JTQLQIEISA-N 0 0 224.308 0.172 10 0 BCAERN CN1CCN(c2ccc(C=O)c(O)c2)CC1 ZINC000144501765 344354611 /nfs/dbraw/zinc/35/46/11/344354611.db2.gz OMZAPPBUAQBKJX-UHFFFAOYSA-N 0 0 220.272 0.957 10 0 BCAERN Nc1nnc(N2CCCSCC2)o1 ZINC000236375728 344358126 /nfs/dbraw/zinc/35/81/26/344358126.db2.gz SJQGRLMCADHBRD-UHFFFAOYSA-N 0 0 200.267 0.595 10 0 BCAERN c1coc(CNc2ncnc3nc[nH]c32)n1 ZINC000220868738 344369631 /nfs/dbraw/zinc/36/96/31/344369631.db2.gz IXQMJXWOPZMANN-UHFFFAOYSA-N 0 0 216.204 0.953 10 0 BCAERN C[C@@H]1C[C@H](C)N(S(=O)(=O)CCO)C1 ZINC000158071505 344396366 /nfs/dbraw/zinc/39/63/66/344396366.db2.gz WGKNOZXLIYYIAG-SFYZADRCSA-N 0 0 207.295 0.039 10 0 BCAERN O=C1CNC(=O)[C@@H](CC2CCCCC2)N1 ZINC000217879785 344405675 /nfs/dbraw/zinc/40/56/75/344405675.db2.gz QQBJTXPCDXAUHC-SECBINFHSA-N 0 0 210.277 0.571 10 0 BCAERN COC1(Cn2c(=O)[nH][nH]c2=S)CCC1 ZINC000234885465 344436614 /nfs/dbraw/zinc/43/66/14/344436614.db2.gz RPSMJAKTBYSVNF-UHFFFAOYSA-N 0 0 215.278 0.429 10 0 BCAERN OCCN1CCOCC[C@@H]1C(F)(F)F ZINC000616599959 344443715 /nfs/dbraw/zinc/44/37/15/344443715.db2.gz ZRGDBKXXLCBPHN-SSDOTTSWSA-N 0 0 213.199 0.632 10 0 BCAERN CO[C@@H](CSC[C@H](O)CO)C1CC1 ZINC000400250940 344448433 /nfs/dbraw/zinc/44/84/33/344448433.db2.gz BZJICWLKTMDLID-BDAKNGLRSA-N 0 0 206.307 0.498 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2CCCO2)C[C@@H]1CO ZINC000622222271 344454080 /nfs/dbraw/zinc/45/40/80/344454080.db2.gz VEIVHJADDJABKF-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN Nc1cc(-n2cn[nH]c2=O)ccc1Cl ZINC000230390800 344574435 /nfs/dbraw/zinc/57/44/35/344574435.db2.gz BAPOFFUAQIGPGC-UHFFFAOYSA-N 0 0 210.624 0.796 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H]1CCNC(=O)C1 ZINC000119785643 344547192 /nfs/dbraw/zinc/54/71/92/344547192.db2.gz WOKGLVBJAFCCBG-DTWKUNHWSA-N 0 0 212.293 0.673 10 0 BCAERN CC(C)Cn1c(=O)[nH]cc(Br)c1=O ZINC000220687118 344567349 /nfs/dbraw/zinc/56/73/49/344567349.db2.gz VZUVLFYVVUWMLF-UHFFFAOYSA-N 0 0 247.092 0.955 10 0 BCAERN CCC[C@H]([NH2+]CCn1cccn1)C(=O)[O-] ZINC000049326080 344611177 /nfs/dbraw/zinc/61/11/77/344611177.db2.gz SVANEXYBTWASOQ-VIFPVBQESA-N 0 0 211.265 0.726 10 0 BCAERN C[C@@H]1CN(C/C=C/C(=O)[O-])C[C@@H](C)[NH+]1C ZINC000127685969 344601788 /nfs/dbraw/zinc/60/17/88/344601788.db2.gz HGNWXXXQFQNMTA-NUNSBDKSSA-N 0 0 212.293 0.652 10 0 BCAERN Cc1ccc([N+](=O)[O-])c(F)c1S(N)(=O)=O ZINC000396101721 344602384 /nfs/dbraw/zinc/60/23/84/344602384.db2.gz HKXAZDLCRTXZON-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1ccc(F)c([N+](=O)[O-])c1S(N)(=O)=O ZINC000396099412 344602424 /nfs/dbraw/zinc/60/24/24/344602424.db2.gz BVRRQGCDJOCQRU-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1cc(S(N)(=O)=O)c(OC)cc1F ZINC000396116020 344606386 /nfs/dbraw/zinc/60/63/86/344606386.db2.gz COJWNDCHVLPXIZ-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN CC(C)CNC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112739032 344650734 /nfs/dbraw/zinc/65/07/34/344650734.db2.gz UAONXDLRBMFPBH-VIFPVBQESA-N 0 0 237.307 0.548 10 0 BCAERN O=C1NCCC[C@H]1Nc1cncc(Cl)n1 ZINC000050398477 344680277 /nfs/dbraw/zinc/68/02/77/344680277.db2.gz GDMIPSDEYKECQZ-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@@H](c1nn(C)c(=S)[nH]1)S(C)(=O)=O ZINC000127809599 344658176 /nfs/dbraw/zinc/65/81/76/344658176.db2.gz NFAVTLOJGKJIAK-BYPYZUCNSA-N 0 0 221.307 0.209 10 0 BCAERN C[C@H]1C[C@H]([N@H+](C)C(C)(C)C(=O)[O-])CN1C ZINC000127830823 344660655 /nfs/dbraw/zinc/66/06/55/344660655.db2.gz FLTZGGOJPWXDDC-IUCAKERBSA-N 0 0 214.309 0.874 10 0 BCAERN Cn1ncnc1Sc1ncc(N)cn1 ZINC000127873090 344670678 /nfs/dbraw/zinc/67/06/78/344670678.db2.gz VKKHBGXXTWVECH-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN CCOC(=O)c1cc(N)c(N)c(C#N)c1 ZINC000396145684 344619239 /nfs/dbraw/zinc/61/92/39/344619239.db2.gz AVJBGAVFJCFMRZ-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1c(CO)ccc(C#N)c1F ZINC000396147565 344621084 /nfs/dbraw/zinc/62/10/84/344621084.db2.gz FOQFMDSVWATKLU-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1c(C#N)ccc(F)c1CO ZINC000396149283 344622814 /nfs/dbraw/zinc/62/28/14/344622814.db2.gz IEONCDVWQWSDEL-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(F)c(C#N)cc1CO ZINC000396150023 344623439 /nfs/dbraw/zinc/62/34/39/344623439.db2.gz JHDNNWDBGVSCKG-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1c(N)cc(C#N)cc1N ZINC000396150743 344623694 /nfs/dbraw/zinc/62/36/94/344623694.db2.gz KFPJXCXNGRWBFF-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1cc(CO)cc(C#N)c1F ZINC000396150760 344623712 /nfs/dbraw/zinc/62/37/12/344623712.db2.gz KHVCPEUDUHMSHY-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(C#N)c(CO)cc1F ZINC000396155455 344626840 /nfs/dbraw/zinc/62/68/40/344626840.db2.gz QKHKSGKNNAQGSN-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(CO)cc(F)c1C#N ZINC000396156987 344628597 /nfs/dbraw/zinc/62/85/97/344628597.db2.gz JKLQAUJUXQKKBT-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CC(C)C[C@@H](NC(=O)[C@@H]1C[NH2+]C[C@@H]1C)C(=O)[O-] ZINC000104216408 187291961 /nfs/dbraw/zinc/29/19/61/187291961.db2.gz ZRTUBAQKGQNXHV-IVZWLZJFSA-N 0 0 242.319 0.457 10 0 BCAERN CC(C)(C)C(=O)Cn1ccc(=O)[nH]c1=O ZINC000050129826 344645035 /nfs/dbraw/zinc/64/50/35/344645035.db2.gz LJUFWXNFASSCLB-UHFFFAOYSA-N 0 0 210.233 0.152 10 0 BCAERN O[C@@H]1CCC2(C[C@H]1n1cccn1)OCCO2 ZINC000044182775 344721232 /nfs/dbraw/zinc/72/12/32/344721232.db2.gz ASUOIPPSZSHFCP-NXEZZACHSA-N 0 0 224.260 0.712 10 0 BCAERN O=C1CCN(C[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000050602351 344721701 /nfs/dbraw/zinc/72/17/01/344721701.db2.gz UOWCHDXJUZANSX-VIFPVBQESA-N 0 0 231.317 0.086 10 0 BCAERN Cc1ccncc1[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] ZINC000135565941 344751961 /nfs/dbraw/zinc/75/19/61/344751961.db2.gz XGGLJSJOELTJTO-WPRPVWTQSA-N 0 0 206.245 0.920 10 0 BCAERN O=C1CCC[C@@H](N2CCO[C@@H](CO)C2)C1 ZINC000221151535 344687515 /nfs/dbraw/zinc/68/75/15/344687515.db2.gz ZLCVXVMATPQHCN-MWLCHTKSSA-N 0 0 213.277 0.191 10 0 BCAERN CSC[C@H]1CCCN1Cc1noc(CN)n1 ZINC000400009843 344748413 /nfs/dbraw/zinc/74/84/13/344748413.db2.gz VCSVBWNVXFKKAN-MRVPVSSYSA-N 0 0 242.348 0.856 10 0 BCAERN CC(C)n1nnnc1CN(C)C[C@H]1C[C@@H](O)C1 ZINC000626043888 344694726 /nfs/dbraw/zinc/69/47/26/344694726.db2.gz GVFXJQGYYGCHTF-AOOOYVTPSA-N 0 0 239.323 0.457 10 0 BCAERN CC(C)Oc1ncccc1S(N)(=O)=O ZINC000158629984 344701210 /nfs/dbraw/zinc/70/12/10/344701210.db2.gz YPRPDMIPSGYYGH-UHFFFAOYSA-N 0 0 216.262 0.516 10 0 BCAERN NC(=O)c1ccn(-c2ccnc(F)c2)n1 ZINC000227646738 344712682 /nfs/dbraw/zinc/71/26/82/344712682.db2.gz WDAPSJLJLOHSID-UHFFFAOYSA-N 0 0 206.180 0.505 10 0 BCAERN CS[C@H]1CC[C@@H](NC(=S)NN)C1 ZINC000235086770 344775134 /nfs/dbraw/zinc/77/51/34/344775134.db2.gz UQOLVEWHENAGSL-RITPCOANSA-N 0 0 205.352 0.608 10 0 BCAERN COC[C@@H](C)NCc1oncc1C(=O)OC ZINC000309468965 347070904 /nfs/dbraw/zinc/07/09/04/347070904.db2.gz QEMCPBYICZOZGP-SSDOTTSWSA-N 0 0 228.248 0.586 10 0 BCAERN CC(C)N(C)C(=O)CN1CC(O)(C2CC2)C1 ZINC000084377147 534965781 /nfs/dbraw/zinc/96/57/81/534965781.db2.gz KRHUGAQWFAFGDY-UHFFFAOYSA-N 0 0 226.320 0.310 10 0 BCAERN C[C@@H]1CC[C@@H](n2nnc(C[NH3+])c2C(=O)[O-])C1 ZINC000675052690 537859490 /nfs/dbraw/zinc/85/94/90/537859490.db2.gz HSMVZFNNSGLWGH-RNFRBKRXSA-N 0 0 224.264 0.796 10 0 BCAERN CCc1nc(C)cn1C[C@@H](N)C(=O)OC ZINC000715071228 537859690 /nfs/dbraw/zinc/85/96/90/537859690.db2.gz VQBWSVDWTVJAPN-MRVPVSSYSA-N 0 0 211.265 0.254 10 0 BCAERN C[C@H]1CC[C@@H](n2nnc(C[NH3+])c2C(=O)[O-])C1 ZINC000675052687 537859726 /nfs/dbraw/zinc/85/97/26/537859726.db2.gz HSMVZFNNSGLWGH-NKWVEPMBSA-N 0 0 224.264 0.796 10 0 BCAERN C[N@@H+]1CCO[C@H]2CN(c3ccccn3)C[C@@H]21 ZINC000153163931 344785894 /nfs/dbraw/zinc/78/58/94/344785894.db2.gz YWULDXYPLBFICD-QWRGUYRKSA-N 0 0 219.288 0.601 10 0 BCAERN CCc1nc(C)cn1C[C@H](N)C(=O)OC ZINC000715071234 537860481 /nfs/dbraw/zinc/86/04/81/537860481.db2.gz VQBWSVDWTVJAPN-QMMMGPOBSA-N 0 0 211.265 0.254 10 0 BCAERN CCc1nc(C)cn1CC[C@@H]([NH3+])C(=O)[O-] ZINC000715103686 537863246 /nfs/dbraw/zinc/86/32/46/537863246.db2.gz JHCKFPXNUMEOKG-MRVPVSSYSA-N 0 0 211.265 0.556 10 0 BCAERN O=c1cc(Cl)ncn1[C@@H]1CCOC1 ZINC000166229205 344806780 /nfs/dbraw/zinc/80/67/80/344806780.db2.gz YZVQDZPJKFGREY-ZCFIWIBFSA-N 0 0 200.625 0.858 10 0 BCAERN O=C1NC[C@@H](Cn2cnc(Cl)cc2=O)O1 ZINC000166240951 344811186 /nfs/dbraw/zinc/81/11/86/344811186.db2.gz LOBWPDYGPABIHI-YFKPBYRVSA-N 0 0 229.623 0.005 10 0 BCAERN CS[C@@H]1CCC[C@@H](NC(=S)NN)C1 ZINC000235114095 344800994 /nfs/dbraw/zinc/80/09/94/344800994.db2.gz OAOAYPMTZZCHAX-RNFRBKRXSA-N 0 0 219.379 0.998 10 0 BCAERN CC(C)N(C)C(=O)N1CCO[C@@H]([C@@H](C)O)C1 ZINC000334886712 534972202 /nfs/dbraw/zinc/97/22/02/534972202.db2.gz IASQGTQEYGXIEV-NXEZZACHSA-N 0 0 230.308 0.528 10 0 BCAERN CCOCCC(=O)N1CCC[C@H](O)[C@H]1C ZINC000385046583 344839314 /nfs/dbraw/zinc/83/93/14/344839314.db2.gz RYYZZQUFKIYUBM-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN Nc1c(Cl)ncn(CC(F)F)c1=O ZINC000166272992 344839936 /nfs/dbraw/zinc/83/99/36/344839936.db2.gz IIUQWNNZTWBFGH-UHFFFAOYSA-N 0 0 209.583 0.744 10 0 BCAERN CCOC(=O)N1CCC2(CC1)O[C@@H]1C[C@@H]1C2=O ZINC000675069980 537865538 /nfs/dbraw/zinc/86/55/38/537865538.db2.gz KDQACIACGQFZQC-DTWKUNHWSA-N 0 0 239.271 0.965 10 0 BCAERN CCOC(=O)N1CCC([S@@](N)=O)CC1 ZINC000675068939 537863837 /nfs/dbraw/zinc/86/38/37/537863837.db2.gz UFGQXPJBLTZNJO-AWEZNQCLSA-N 0 0 220.294 0.230 10 0 BCAERN Nc1ccsc1C(=O)Nc1nnns1 ZINC000166251932 344831878 /nfs/dbraw/zinc/83/18/78/344831878.db2.gz QVIQDRZXBRHDBV-UHFFFAOYSA-N 0 0 227.274 0.829 10 0 BCAERN CS[C@H]1CCC[C@H]1N1CNCC1=O ZINC000235223705 344849286 /nfs/dbraw/zinc/84/92/86/344849286.db2.gz ZJYCNCHUYDUYHW-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN C[NH2+][C@@](C)(Cn1cc(C)nc1C)C(=O)[O-] ZINC000715151021 537866020 /nfs/dbraw/zinc/86/60/20/537866020.db2.gz MPVKELLITQMQGR-JTQLQIEISA-N 0 0 211.265 0.563 10 0 BCAERN C[C@@H](O)CCc1c(Br)nnn1C ZINC000235230655 344853005 /nfs/dbraw/zinc/85/30/05/344853005.db2.gz HGIQTSXBPJPBHH-RXMQYKEDSA-N 0 0 234.097 0.891 10 0 BCAERN COCn1cnc(Cl)c(OC)c1=O ZINC000166386093 344883645 /nfs/dbraw/zinc/88/36/45/344883645.db2.gz VECZRQIGYZYXKZ-UHFFFAOYSA-N 0 0 204.613 0.509 10 0 BCAERN CC(C)N(C)C(=O)N1CCSC[C@H]1CO ZINC000336053568 534974513 /nfs/dbraw/zinc/97/45/13/534974513.db2.gz OCOUFQWJGLIMCV-SECBINFHSA-N 0 0 232.349 0.856 10 0 BCAERN Cc1cc(N)nn1[C@@H](C)C(=O)NC(C)C ZINC000300929227 537868833 /nfs/dbraw/zinc/86/88/33/537868833.db2.gz VQZNFUQJXUYNEQ-QMMMGPOBSA-N 0 0 210.281 0.859 10 0 BCAERN CSc1ccc(NCc2ncnn2C)nn1 ZINC000078677072 344896575 /nfs/dbraw/zinc/89/65/75/344896575.db2.gz UXNNGANKLSWZCZ-UHFFFAOYSA-N 0 0 236.304 0.939 10 0 BCAERN CCO[C@H]1CC2(CC[C@@H]1O)OCCO2 ZINC000044193231 344904485 /nfs/dbraw/zinc/90/44/85/344904485.db2.gz YMLCALXTKBTHJI-IUCAKERBSA-N 0 0 202.250 0.679 10 0 BCAERN CCO[C@H]1CC2(CC[C@H]1O)OCCO2 ZINC000044193238 344904557 /nfs/dbraw/zinc/90/45/57/344904557.db2.gz YMLCALXTKBTHJI-BDAKNGLRSA-N 0 0 202.250 0.679 10 0 BCAERN C[C@@H](CN1C[C@H](C)CC1=O)C(N)=S ZINC000062816781 347085235 /nfs/dbraw/zinc/08/52/35/347085235.db2.gz QRUGNTHUPWYKPK-RQJHMYQMSA-N 0 0 200.307 0.777 10 0 BCAERN C[C@H](O)C(=O)[C@@H]1CCO[C@@]2(CCOC2)C1 ZINC000235543442 344937378 /nfs/dbraw/zinc/93/73/78/344937378.db2.gz XSQIXTLKJWVWIH-NGZCFLSTSA-N 0 0 214.261 0.522 10 0 BCAERN O=C([O-])[C@@H]1CS[C@H]([C@@H]2CCSC2)[NH2+]1 ZINC000224605250 344956112 /nfs/dbraw/zinc/95/61/12/344956112.db2.gz AXGHVULUVHTPRB-DSYKOEDSSA-N 0 0 219.331 0.855 10 0 BCAERN O=C(N[C@@H]1CCCCC[C@H]1O)N1CCOCC1 ZINC000135995420 344958115 /nfs/dbraw/zinc/95/81/15/344958115.db2.gz LHDAZHXUTUPWRM-GHMZBOCLSA-N 0 0 242.319 0.722 10 0 BCAERN C[C@H](C[N@@H+]1CCCN(C)C[C@@H]1C)C(=O)[O-] ZINC000235631212 344960713 /nfs/dbraw/zinc/96/07/13/344960713.db2.gz ZZAPBKLUSCYQAL-ZJUUUORDSA-N 0 0 214.309 0.733 10 0 BCAERN CCN[C@@H](Cn1ccc(C)n1)C(=O)OC ZINC000070686417 537877784 /nfs/dbraw/zinc/87/77/84/537877784.db2.gz FBFCVLLWSYPURU-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN Cc1ccn(C[C@@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000070686401 537878655 /nfs/dbraw/zinc/87/86/55/537878655.db2.gz VZTJYPIYBWXFBL-SECBINFHSA-N 0 0 211.265 0.643 10 0 BCAERN C[C@H]1CC(=O)N(C[C@H](O)C(F)F)C1=O ZINC000235557809 344941253 /nfs/dbraw/zinc/94/12/53/344941253.db2.gz OSPKZHJACPQOJI-WHFBIAKZSA-N 0 0 207.176 0.007 10 0 BCAERN CN[C@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686751 537879202 /nfs/dbraw/zinc/87/92/02/537879202.db2.gz CSQBWXJBMOEGRM-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN C/C(=C\C(=O)[O-])C[N@H+]1CCN(C)C[C@@H]1C ZINC000235573647 344947309 /nfs/dbraw/zinc/94/73/09/344947309.db2.gz RBWCRMQKDKMAPM-ZKXNXJMVSA-N 0 0 212.293 0.653 10 0 BCAERN C[C@H]1CCO[C@@H]1C(=O)Cc1cn(C)nn1 ZINC000235571087 344947461 /nfs/dbraw/zinc/94/74/61/344947461.db2.gz ODQKVSWEJPJQBQ-XVKPBYJWSA-N 0 0 209.249 0.352 10 0 BCAERN C[C@H](c1nn(C)c(=S)[nH]1)n1cccn1 ZINC000235577613 344947977 /nfs/dbraw/zinc/94/79/77/344947977.db2.gz IVAMRDKSUVSIBM-ZCFIWIBFSA-N 0 0 209.278 0.910 10 0 BCAERN COC(=O)CCCNc1ncnc2c1ncn2C ZINC000260421811 344951032 /nfs/dbraw/zinc/95/10/32/344951032.db2.gz RJZLYVWWMYATJK-UHFFFAOYSA-N 0 0 249.274 0.728 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@H]1CCSC1 ZINC000224740968 344986042 /nfs/dbraw/zinc/98/60/42/344986042.db2.gz MSXYEIFHXDCANM-WHFBIAKZSA-N 0 0 202.304 0.524 10 0 BCAERN CC(=O)N1CCC[N@H+](C/C=C/C(=O)[O-])CC1 ZINC000051859875 187298915 /nfs/dbraw/zinc/29/89/15/187298915.db2.gz QPDWIMUVRBTVCG-DUXPYHPUSA-N 0 0 226.276 0.181 10 0 BCAERN NS(=O)(=O)[C@H]1COCc2ccccc21 ZINC000147695640 537883194 /nfs/dbraw/zinc/88/31/94/537883194.db2.gz GUWWXVWWKRSBEZ-VIFPVBQESA-N 0 0 213.258 0.546 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](C)C(O)[C@H](C)C1 ZINC000618277666 345048049 /nfs/dbraw/zinc/04/80/49/345048049.db2.gz OLUFCTGPCGENSA-BFLSOPEQSA-N 0 0 241.331 0.887 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@]2(CCOC2)C1 ZINC000154783652 345048271 /nfs/dbraw/zinc/04/82/71/345048271.db2.gz PMAPJTPAINWVDE-JQWIXIFHSA-N 0 0 227.304 0.908 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(F)cc(F)c1O ZINC000044329886 345026113 /nfs/dbraw/zinc/02/61/13/345026113.db2.gz DXWDDTDVIZZNFC-MRVPVSSYSA-N 0 0 231.198 0.713 10 0 BCAERN CCN(C)C(=O)NC[C@@H](C)N1CCOCC1 ZINC000101786301 187299608 /nfs/dbraw/zinc/29/96/08/187299608.db2.gz LXPWBNPIKLSUKW-SNVBAGLBSA-N 0 0 229.324 0.368 10 0 BCAERN C[C@@]([NH3+])(Cc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000044460273 345081622 /nfs/dbraw/zinc/08/16/22/345081622.db2.gz RUFGGLYMLNDZAM-SNVBAGLBSA-N 0 0 224.216 0.939 10 0 BCAERN Cn1cncc1Cn1cccc(N)c1=O ZINC000401721533 537887468 /nfs/dbraw/zinc/88/74/68/537887468.db2.gz JJTLNETUOYNFQC-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN CN1CCO[C@H](CNCc2nccs2)C1 ZINC000082432904 345060154 /nfs/dbraw/zinc/06/01/54/345060154.db2.gz MPRBGZGBGNZOAP-SECBINFHSA-N 0 0 227.333 0.563 10 0 BCAERN C[NH2+][C@H](Cn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402003392 537888380 /nfs/dbraw/zinc/88/83/80/537888380.db2.gz HBCUPTLMNOUXLN-SECBINFHSA-N 0 0 209.249 0.433 10 0 BCAERN CC[NH2+][C@H](Cn1cc(CC)cn1)C(=O)[O-] ZINC000402019729 537888923 /nfs/dbraw/zinc/88/89/23/537888923.db2.gz OLQQWUQTCAJUJS-SECBINFHSA-N 0 0 211.265 0.508 10 0 BCAERN [NH3+][C@@H](CCn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402018717 537889293 /nfs/dbraw/zinc/88/92/93/537889293.db2.gz PYXPIPTWNZDCRR-VIFPVBQESA-N 0 0 209.249 0.563 10 0 BCAERN Nc1cn(C[C@@H]2C[C@H]3CCC[C@H]3O2)nn1 ZINC000720886464 537890000 /nfs/dbraw/zinc/89/00/00/537890000.db2.gz CCEJTGNQUYZMHB-HRDYMLBCSA-N 0 0 208.265 0.818 10 0 BCAERN OC[C@@H](O)CSCc1ccns1 ZINC000603326614 349924241 /nfs/dbraw/zinc/92/42/41/349924241.db2.gz BJOIHZVIMHNZPW-ZCFIWIBFSA-N 0 0 205.304 0.730 10 0 BCAERN CCc1cnn(C[C@](C)([NH2+]C)C(=O)[O-])c1 ZINC000402031205 537890249 /nfs/dbraw/zinc/89/02/49/537890249.db2.gz WFPSUZPVCNCCRZ-JTQLQIEISA-N 0 0 211.265 0.508 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@H](O)C2)CCCS1 ZINC000127481839 345191120 /nfs/dbraw/zinc/19/11/20/345191120.db2.gz CLIAMCLZCDZYRE-WPRPVWTQSA-N 0 0 215.318 0.865 10 0 BCAERN CS[C@H]1CCC[C@@H]1NC(=O)[C@@H](C)[NH3+] ZINC000225494107 345156470 /nfs/dbraw/zinc/15/64/70/345156470.db2.gz UAHMGAOXHBAYMX-CSMHCCOUSA-N 0 0 202.323 0.734 10 0 BCAERN CCCNc1noc(N)c1S(C)(=O)=O ZINC000227699882 345157993 /nfs/dbraw/zinc/15/79/93/345157993.db2.gz ZKXZSCBGQLALCC-UHFFFAOYSA-N 0 0 219.266 0.482 10 0 BCAERN Nc1cn(C[C@@H]2C[C@H]3CCC[C@@H]3O2)nn1 ZINC000720886470 537890621 /nfs/dbraw/zinc/89/06/21/537890621.db2.gz CCEJTGNQUYZMHB-VGMNWLOBSA-N 0 0 208.265 0.818 10 0 BCAERN CS(=O)(=O)CCc1ccc(N)cn1 ZINC000146053849 345234449 /nfs/dbraw/zinc/23/44/49/345234449.db2.gz KNTWJWIODPFTOO-UHFFFAOYSA-N 0 0 200.263 0.251 10 0 BCAERN Cn1ncnc1NC(=O)OCC(F)(F)F ZINC000127629526 345207186 /nfs/dbraw/zinc/20/71/86/345207186.db2.gz NVWGKPJXCHTQML-UHFFFAOYSA-N 0 0 224.142 0.926 10 0 BCAERN Nc1ccnc(C(=O)NCC(F)F)c1 ZINC000148054681 345219709 /nfs/dbraw/zinc/21/97/09/345219709.db2.gz GGUMIYFIHGSFOU-UHFFFAOYSA-N 0 0 201.176 0.659 10 0 BCAERN C[C@H]1C[C@@](CC(=O)[O-])(N(C)C)C[N@@H+]1C ZINC000127788067 345222376 /nfs/dbraw/zinc/22/23/76/345222376.db2.gz KAKLTZNQTPGUEP-WPRPVWTQSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](CO)OC[C@@H]2C)O1 ZINC000158303067 345318710 /nfs/dbraw/zinc/31/87/10/345318710.db2.gz HRJPWZMVBHWDNV-LNFKQOIKSA-N 0 0 243.303 0.162 10 0 BCAERN CCCCOC[C@@H](O)CN1CCOC[C@H]1C ZINC000300228706 345284512 /nfs/dbraw/zinc/28/45/12/345284512.db2.gz AJTUMKAMCXEINP-NEPJUHHUSA-N 0 0 231.336 0.885 10 0 BCAERN Nc1cc(Cl)cnc1N1CC[C@H](O)C1 ZINC000148171874 345293023 /nfs/dbraw/zinc/29/30/23/345293023.db2.gz GVYQUVKKOQBPNK-ZETCQYMHSA-N 0 0 213.668 0.888 10 0 BCAERN CCOC[C@@H](C)N[C@H](C)c1nncn1C ZINC000133242531 345366356 /nfs/dbraw/zinc/36/63/56/345366356.db2.gz UVVPDPSJGFBPDD-RKDXNWHRSA-N 0 0 212.297 0.891 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@@H]1CCCOC1 ZINC000133289062 345368322 /nfs/dbraw/zinc/36/83/22/345368322.db2.gz AYFDOTRDQAJQES-RITPCOANSA-N 0 0 200.263 0.197 10 0 BCAERN COC(=O)c1cc(N[C@@H]2CCO[C@H]2C)ncn1 ZINC000603335997 349927315 /nfs/dbraw/zinc/92/73/15/349927315.db2.gz XDEQNVAXVMLWCS-JGVFFNPUSA-N 0 0 237.259 0.853 10 0 BCAERN CC(=O)[C@H](C)N1C[C@@H](CO)OC(C)(C)C1 ZINC000228918886 345416936 /nfs/dbraw/zinc/41/69/36/345416936.db2.gz QKPOKUUXOXITTN-WPRPVWTQSA-N 0 0 215.293 0.436 10 0 BCAERN CN(c1nc(N)ns1)[C@H]1CCOC1 ZINC000134800788 345421702 /nfs/dbraw/zinc/42/17/02/345421702.db2.gz YAFGYXTXBCDCET-YFKPBYRVSA-N 0 0 200.267 0.345 10 0 BCAERN O=c1[nH]nc2c3c(nc(NC4CC4)n12)CCC3 ZINC000057345978 192088172 /nfs/dbraw/zinc/08/81/72/192088172.db2.gz BLTIJQPUVAWLMK-UHFFFAOYSA-N 0 0 231.259 0.481 10 0 BCAERN Cn1cnnc1CN1CCO[C@H]2CCCC[C@H]21 ZINC000249922989 362589063 /nfs/dbraw/zinc/58/90/63/362589063.db2.gz ZECNRVKEQNTWMV-MNOVXSKESA-N 0 0 236.319 0.959 10 0 BCAERN O=[N+]([O-])c1cnccc1N[C@@H]1C[C@H]1CO ZINC000378684820 345461036 /nfs/dbraw/zinc/46/10/36/345461036.db2.gz AGRJINPQHRTPJA-POYBYMJQSA-N 0 0 209.205 0.204 10 0 BCAERN Cc1nnc(Cl)n1CC[S@](C)=O ZINC000229280601 345480370 /nfs/dbraw/zinc/48/03/70/345480370.db2.gz UKQGWBGQDXBLLP-LBPRGKRZSA-N 0 0 207.686 0.618 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)C1CC(C)C1 ZINC000084760456 345524759 /nfs/dbraw/zinc/52/47/59/345524759.db2.gz BIGNNBLYXLXLAH-RTBKNWGFSA-N 0 0 224.304 0.770 10 0 BCAERN CCCS(=O)(=O)NCC[C@@H]1CCCO1 ZINC000070228135 345540279 /nfs/dbraw/zinc/54/02/79/345540279.db2.gz WYZFQLODOKSHKN-VIFPVBQESA-N 0 0 221.322 0.885 10 0 BCAERN CC(C)(O)[C@H](O)Cc1cc(O)ccc1O ZINC000013341351 187306830 /nfs/dbraw/zinc/30/68/30/187306830.db2.gz VYXPSMUFCGRWJC-SNVBAGLBSA-N 0 0 212.245 0.772 10 0 BCAERN CC(=O)N1C[C@H](c2nnn[n-]2)Nc2ccccc21 ZINC000616692903 345558532 /nfs/dbraw/zinc/55/85/32/345558532.db2.gz WDFQXZJPCFUXTP-SECBINFHSA-N 0 0 244.258 0.719 10 0 BCAERN C[C@@H]1OC(=O)c2c(O)cc(O)cc2[C@H]1O ZINC000013459778 187307549 /nfs/dbraw/zinc/30/75/49/187307549.db2.gz DTEMWHDWCYDLNU-IGJIYHIXSA-N 0 0 210.185 0.690 10 0 BCAERN Cc1cccnc1CCS(N)(=O)=O ZINC000404888291 537904715 /nfs/dbraw/zinc/90/47/15/537904715.db2.gz NUAQUXLORFNFIO-UHFFFAOYSA-N 0 0 200.263 0.221 10 0 BCAERN CCOC(=O)[C@@H]1CCCCCN1C(N)=O ZINC000148286299 345697445 /nfs/dbraw/zinc/69/74/45/345697445.db2.gz QDIMCESQPRJWCA-QMMMGPOBSA-N 0 0 214.265 0.873 10 0 BCAERN Nc1cn(CCCC2CC2)c(=O)[nH]c1=O ZINC000405969898 537906096 /nfs/dbraw/zinc/90/60/96/537906096.db2.gz DWENLUOXBSQOGN-UHFFFAOYSA-N 0 0 209.249 0.721 10 0 BCAERN CC(C)(CS(N)(=O)=O)C(C)(F)F ZINC000405947723 537906828 /nfs/dbraw/zinc/90/68/28/537906828.db2.gz ZBXCSYNXQSTYHK-UHFFFAOYSA-N 0 0 201.238 0.956 10 0 BCAERN O=Cc1sc(N2CCNC(=O)C2)nc1Cl ZINC000082699359 537906885 /nfs/dbraw/zinc/90/68/85/537906885.db2.gz AJCHWXVLTYIMLK-UHFFFAOYSA-N 0 0 245.691 0.545 10 0 BCAERN COCCOc1cnc2cc[nH]c(=O)c2c1 ZINC000088383718 345752087 /nfs/dbraw/zinc/75/20/87/345752087.db2.gz GDJMWSFEYTZXSK-UHFFFAOYSA-N 0 0 220.228 0.948 10 0 BCAERN CN1[C@H](C(N)=O)CC[C@H]1c1cccnc1 ZINC000113224647 345753444 /nfs/dbraw/zinc/75/34/44/345753444.db2.gz NILNZJRCICEFQO-UWVGGRQHSA-N 0 0 205.261 0.702 10 0 BCAERN COC(=O)c1ccc(OC)c2nc(C)nn21 ZINC000113275622 345753558 /nfs/dbraw/zinc/75/35/58/345753558.db2.gz QEADFLMRVNAPMS-UHFFFAOYSA-N 0 0 221.216 0.833 10 0 BCAERN CCS(=O)(=O)NCCNC(=O)OC(C)C ZINC000390282988 259384831 /nfs/dbraw/zinc/38/48/31/259384831.db2.gz DULFOAWDQDJTEG-UHFFFAOYSA-N 0 0 238.309 0.060 10 0 BCAERN CO[C@@H]1[C@@H]2OC(C)(C)O[C@H]2[C@H](C)O[C@@H]1OC ZINC000263583992 345810446 /nfs/dbraw/zinc/81/04/46/345810446.db2.gz HLLZDTWLBNXZFP-OEZYJKACSA-N 0 0 232.276 0.913 10 0 BCAERN CC[C@@H]1c2cc3n(c(=O)c2COC1=O)CCC3=O ZINC000136309332 345815476 /nfs/dbraw/zinc/81/54/76/345815476.db2.gz PUGYUNLZHPTCON-SSDOTTSWSA-N 0 0 247.250 0.985 10 0 BCAERN O=C1NC(=O)[C@]2(C[C@H](O)c3ccccc32)N1 ZINC000034090114 345816775 /nfs/dbraw/zinc/81/67/75/345816775.db2.gz ZIWCGDTXUPRVJG-GZMMTYOYSA-N 0 0 218.212 0.158 10 0 BCAERN COC(=O)CSC[C@H](Cl)C(=O)OC ZINC000034245402 345820280 /nfs/dbraw/zinc/82/02/80/345820280.db2.gz HBUBUJRZYBRRAA-YFKPBYRVSA-N 0 0 226.681 0.673 10 0 BCAERN NC(=O)[C@H](O)c1ccc(O)c(Cl)c1 ZINC000050977652 345767920 /nfs/dbraw/zinc/76/79/20/345767920.db2.gz ZEXAPUFGOPVZDN-SSDOTTSWSA-N 0 0 201.609 0.564 10 0 BCAERN CN(C)c1ccc([C@@](C)(O)C(N)=O)cc1 ZINC000050977280 345770271 /nfs/dbraw/zinc/77/02/71/345770271.db2.gz JAPJFMWLKKUKAG-LLVKDONJSA-N 0 0 208.261 0.445 10 0 BCAERN C[C@H]1C[C@H](C(F)(F)F)n2nnnc2N1 ZINC000235705379 345785390 /nfs/dbraw/zinc/78/53/90/345785390.db2.gz VJLQUXZFLLAUSO-IUYQGCFVSA-N 0 0 207.159 0.981 10 0 BCAERN COC(=O)c1scc2c1OCC(=O)N2 ZINC000138880968 345788513 /nfs/dbraw/zinc/78/85/13/345788513.db2.gz KPYRDADQPQGLJJ-UHFFFAOYSA-N 0 0 213.214 0.866 10 0 BCAERN O=C(NC[C@@]1(O)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300378646 345804882 /nfs/dbraw/zinc/80/48/82/345804882.db2.gz VDQWLEUXYGTOKZ-WYFGTUCQSA-N 0 0 225.288 0.300 10 0 BCAERN NOCCCN1C(=O)c2ccccc2C1=O ZINC000137338160 345844952 /nfs/dbraw/zinc/84/49/52/345844952.db2.gz GVHHQMNCZFDXMB-UHFFFAOYSA-N 0 0 220.228 0.563 10 0 BCAERN CCOC(=O)O[C@@H](C)OC(=O)/C=C/C(=O)OC ZINC000142743829 345863902 /nfs/dbraw/zinc/86/39/02/345863902.db2.gz CSQRYYAMVSSRFV-XPPMVYLVSA-N 0 0 246.215 0.778 10 0 BCAERN O=C1OC[C@@H](O)CN1Cc1ccccc1 ZINC000140072037 345851321 /nfs/dbraw/zinc/85/13/21/345851321.db2.gz WAJQLJRFTGDLGL-JTQLQIEISA-N 0 0 207.229 1.000 10 0 BCAERN OCC#Cc1cnn2ccc(Cl)nc12 ZINC000218448185 345852586 /nfs/dbraw/zinc/85/25/86/345852586.db2.gz AKOWNNQKFOPYEL-UHFFFAOYSA-N 0 0 207.620 0.727 10 0 BCAERN COC(=O)C[C@H](C(=O)CC(C)C)C(=O)OC ZINC000140333723 345854941 /nfs/dbraw/zinc/85/49/41/345854941.db2.gz XZRIQNWKGOZOJT-MRVPVSSYSA-N 0 0 230.260 0.954 10 0 BCAERN COC(=O)C[C@@]1(C(=O)OC)CCN=N1 ZINC000141934656 345860143 /nfs/dbraw/zinc/86/01/43/345860143.db2.gz DXAQMADRHUGQOD-MRVPVSSYSA-N 0 0 200.194 0.317 10 0 BCAERN COC(=O)CN1C(=O)c2cccc(OC)c2C1=O ZINC000141674531 345861252 /nfs/dbraw/zinc/86/12/52/345861252.db2.gz ASTYPPNFDVQLPM-UHFFFAOYSA-N 0 0 249.222 0.464 10 0 BCAERN c1nc2ncnc(NCc3cnco3)c2[nH]1 ZINC000220873052 345862166 /nfs/dbraw/zinc/86/21/66/345862166.db2.gz IYZAJHCUCVUEQC-UHFFFAOYSA-N 0 0 216.204 0.953 10 0 BCAERN Nc1cn(Cc2csnn2)ccc1=O ZINC000306179443 537912899 /nfs/dbraw/zinc/91/28/99/537912899.db2.gz IDKSHWFVWFRRRR-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN COC(=O)/C(=C/c1cccnc1)NC(C)=O ZINC000034405468 345826957 /nfs/dbraw/zinc/82/69/57/345826957.db2.gz DFTJYFDVYCOXEP-POHAHGRESA-N 0 0 220.228 0.732 10 0 BCAERN N#Cc1cc(OC(F)(F)F)cnc1C(N)=O ZINC000390381119 345877063 /nfs/dbraw/zinc/87/70/63/345877063.db2.gz ZPLJYDCOHNTJLL-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN NC(=O)c1csc(N[C@@H]2C[C@H]2CO)n1 ZINC000307700505 345904190 /nfs/dbraw/zinc/90/41/90/345904190.db2.gz QIUGLXZFJXHTJK-CRCLSJGQSA-N 0 0 213.262 0.035 10 0 BCAERN Cc1cc(NS(N)(=O)=O)cnc1Cl ZINC000235791011 345904770 /nfs/dbraw/zinc/90/47/70/345904770.db2.gz LEXVAYLVCYYBGK-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN C/C=C/C[C@H](CO)NC(=O)[C@H](C)COC ZINC000187102071 187311779 /nfs/dbraw/zinc/31/17/79/187311779.db2.gz INPWXHFBUXFFJH-NUNSBDKSSA-N 0 0 215.293 0.712 10 0 BCAERN CC1N=NC(=S)N1Cc1ncn(C)n1 ZINC000235812589 345924650 /nfs/dbraw/zinc/92/46/50/345924650.db2.gz VXXHIQLQERRZQN-UHFFFAOYSA-N 0 0 210.266 0.052 10 0 BCAERN C[C@H]1COCC[C@@H]1C(=O)N1CC=CCN1 ZINC000628221534 345958560 /nfs/dbraw/zinc/95/85/60/345958560.db2.gz LSVGIQCMDWVQPQ-UWVGGRQHSA-N 0 0 210.277 0.562 10 0 BCAERN NC(=S)c1ncn(-c2nccs2)n1 ZINC000061843548 345959287 /nfs/dbraw/zinc/95/92/87/345959287.db2.gz FPTZARISSFTUQL-UHFFFAOYSA-N 0 0 211.275 0.358 10 0 BCAERN NC(=S)c1ncn(C[C@H]2CCCO2)n1 ZINC000061843341 345959437 /nfs/dbraw/zinc/95/94/37/345959437.db2.gz BRQZJWQXKOTUKJ-ZCFIWIBFSA-N 0 0 212.278 0.091 10 0 BCAERN NC(=O)[C@@H]([NH3+])c1cncc2ccccc21 ZINC000166953122 345961636 /nfs/dbraw/zinc/96/16/36/345961636.db2.gz NJQFCDXNQMHPLP-JTQLQIEISA-N 0 0 201.229 0.720 10 0 BCAERN CC(F)(F)CC(=O)NC1CC(CO)C1 ZINC000620881232 345933108 /nfs/dbraw/zinc/93/31/08/345933108.db2.gz IWHHWOVWNIEDIP-UHFFFAOYSA-N 0 0 207.220 0.919 10 0 BCAERN C[C@H]1OCCN(CC(F)(F)CN)[C@H]1C ZINC000307511740 537923938 /nfs/dbraw/zinc/92/39/38/537923938.db2.gz PHCVFVWGGSYZAP-JGVFFNPUSA-N 0 0 208.252 0.690 10 0 BCAERN C[NH2+][C@@](C)(C[C@@H](C)n1cncn1)C(=O)[O-] ZINC000082800484 537923958 /nfs/dbraw/zinc/92/39/58/537923958.db2.gz KBMHXXKNJFJCQK-APPZFPTMSA-N 0 0 212.253 0.292 10 0 BCAERN Cc1nc(C)c(C(=O)N2CC=CCN2)o1 ZINC000628223670 345964924 /nfs/dbraw/zinc/96/49/24/345964924.db2.gz NRFRELNCBHNDNT-UHFFFAOYSA-N 0 0 207.233 0.808 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)N1CC=CCN1 ZINC000628218799 345947767 /nfs/dbraw/zinc/94/77/67/345947767.db2.gz REBBCWDSLNVKJG-LMLFDSFASA-N 0 0 224.304 0.949 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C(=O)N1CC=CCN1 ZINC000628218800 345947868 /nfs/dbraw/zinc/94/78/68/345947868.db2.gz REBBCWDSLNVKJG-MMWGEVLESA-N 0 0 224.304 0.949 10 0 BCAERN Cc1cn(C)nc1C(=O)N1CC=CCN1 ZINC000628219724 345951170 /nfs/dbraw/zinc/95/11/70/345951170.db2.gz WKGPOTOKTQYNKS-UHFFFAOYSA-N 0 0 206.249 0.245 10 0 BCAERN CC(C)C(=O)Nc1cc2n(n1)CCNC2 ZINC000669371917 537948163 /nfs/dbraw/zinc/94/81/63/537948163.db2.gz FJIQHQQFLMFCEO-UHFFFAOYSA-N 0 0 208.265 0.581 10 0 BCAERN COC[C@@H](C)[C@@H]1CC(=O)NC12CCOCC2 ZINC000685959445 537944167 /nfs/dbraw/zinc/94/41/67/537944167.db2.gz NZOQGZRLOZNTFG-ZJUUUORDSA-N 0 0 227.304 0.954 10 0 BCAERN CNS(=O)(=O)[C@H]1CCCC[C@H]1OC ZINC000669375149 537953447 /nfs/dbraw/zinc/95/34/47/537953447.db2.gz FKKYMBJGOSVMGU-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN NC(=S)[C@@H]1CCC[C@H]1NC(=O)C1CC1 ZINC000061886010 346172813 /nfs/dbraw/zinc/17/28/13/346172813.db2.gz LWAMPLUUHYIVGY-HTQZYQBOSA-N 0 0 212.318 0.967 10 0 BCAERN CNS(=O)(=O)Cc1cc(C(=O)OC)c(C)o1 ZINC000669374891 537951812 /nfs/dbraw/zinc/95/18/12/537951812.db2.gz BXQOIHRMMLZDTQ-UHFFFAOYSA-N 0 0 247.272 0.424 10 0 BCAERN CNS(=O)(=O)Cc1ccc(COC)cc1 ZINC000669374799 537952082 /nfs/dbraw/zinc/95/20/82/537952082.db2.gz AWXXKBVIRAUXNR-UHFFFAOYSA-N 0 0 229.301 0.882 10 0 BCAERN CNS(=O)(=O)Cc1ccc(N(C)C)cc1 ZINC000669374802 537952104 /nfs/dbraw/zinc/95/21/04/537952104.db2.gz BFCZXADTQDEYFL-UHFFFAOYSA-N 0 0 228.317 0.802 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cn(C)nc1C ZINC000669375200 537953005 /nfs/dbraw/zinc/95/30/05/537953005.db2.gz GDADQQKTPZCUDT-ZETCQYMHSA-N 0 0 217.294 0.339 10 0 BCAERN C[C@H](COc1ccccc1)S(N)(=O)=O ZINC000669375166 537953167 /nfs/dbraw/zinc/95/31/67/537953167.db2.gz FUNQIAWPGRMGRO-MRVPVSSYSA-N 0 0 215.274 0.742 10 0 BCAERN CC[C@]1(C)C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375508 537956611 /nfs/dbraw/zinc/95/66/11/537956611.db2.gz MDSHLJHAVKVEBY-DTWKUNHWSA-N 0 0 221.322 0.883 10 0 BCAERN C[C@H](CNC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000136307433 346190914 /nfs/dbraw/zinc/19/09/14/346190914.db2.gz POOSWIXZTSXJPY-VXNVDRBHSA-N 0 0 210.277 0.285 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccc(O)cc2)C1 ZINC000005338125 346190966 /nfs/dbraw/zinc/19/09/66/346190966.db2.gz IBAOUUNKFBACIX-VIFPVBQESA-N 0 0 227.285 0.991 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2ccc(O)cc2)C1 ZINC000005338120 346191041 /nfs/dbraw/zinc/19/10/41/346191041.db2.gz IBAOUUNKFBACIX-SECBINFHSA-N 0 0 227.285 0.991 10 0 BCAERN Nc1ncnc(O[C@H]2CCOC2)c1Cl ZINC000236362208 346232418 /nfs/dbraw/zinc/23/24/18/346232418.db2.gz KIDNBDVGZMBQSO-YFKPBYRVSA-N 0 0 215.640 0.880 10 0 BCAERN CCc1ncc(CS(=O)(=O)NC)s1 ZINC000669375783 537958645 /nfs/dbraw/zinc/95/86/45/537958645.db2.gz ULOQXPPOMQETOL-UHFFFAOYSA-N 0 0 220.319 0.755 10 0 BCAERN O=C1c2ccccc2C(=O)N1C[C@@H]1COCC[NH2+]1 ZINC000236415807 346238091 /nfs/dbraw/zinc/23/80/91/346238091.db2.gz PSXCGUCQOPPAOA-SECBINFHSA-N 0 0 246.266 0.271 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1ncccc1N ZINC000157732011 346238977 /nfs/dbraw/zinc/23/89/77/346238977.db2.gz IYEFIZZWPAGKLV-IONNQARKSA-N 0 0 221.260 0.571 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cn(C)cn1 ZINC000669376517 537961763 /nfs/dbraw/zinc/96/17/63/537961763.db2.gz WJWLNUZBSMYANR-ZCFIWIBFSA-N 0 0 203.267 0.030 10 0 BCAERN C=Cn1cc(C[NH2+]CC2CC(O)C2)cn1 ZINC000236478236 346243555 /nfs/dbraw/zinc/24/35/55/346243555.db2.gz PWKUKBUWPROQMO-UHFFFAOYSA-N 0 0 207.277 0.844 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1ccncn1 ZINC000669376497 537961908 /nfs/dbraw/zinc/96/19/08/537961908.db2.gz VQWAAMQFLLMJIO-LURJTMIESA-N 0 0 201.251 0.087 10 0 BCAERN O[C@H](CNc1cc(F)ncn1)C(F)F ZINC000236547447 346248686 /nfs/dbraw/zinc/24/86/86/346248686.db2.gz IQXNPUSDJOVBGV-SCSAIBSYSA-N 0 0 207.155 0.654 10 0 BCAERN O=S1(=O)CCc2[nH]c(=S)oc2C1 ZINC000236580343 346252221 /nfs/dbraw/zinc/25/22/21/346252221.db2.gz OLOIIKBSMRMSHK-UHFFFAOYSA-N 0 0 205.260 0.434 10 0 BCAERN Cc1cccc(C(=O)NCC(=O)NC(C)C)c1N ZINC000036781362 179014700 /nfs/dbraw/zinc/01/47/00/179014700.db2.gz JJZDCOAWPKYKPD-UHFFFAOYSA-N 0 0 249.314 0.832 10 0 BCAERN CCCn1cc([C@@H](C)S(=O)(=O)NC)nn1 ZINC000669376211 537960706 /nfs/dbraw/zinc/96/07/06/537960706.db2.gz JURAVZRGPPYMJV-SSDOTTSWSA-N 0 0 232.309 0.298 10 0 BCAERN COCC(=O)[C@H](N)c1ccc(OC)cc1 ZINC000669376789 537963073 /nfs/dbraw/zinc/96/30/73/537963073.db2.gz RCLOSAPCLJKQCD-LLVKDONJSA-N 0 0 209.245 0.911 10 0 BCAERN COC(=O)C(=O)[C@H](N)c1ccc(OC)cc1 ZINC000669376698 537963289 /nfs/dbraw/zinc/96/32/89/537963289.db2.gz IXQLJHMSFBFCJK-SECBINFHSA-N 0 0 223.228 0.437 10 0 BCAERN CC(=O)Nc1ccccc1OC1C[NH2+]C1 ZINC000054931684 187318445 /nfs/dbraw/zinc/31/84/45/187318445.db2.gz GOGOOOMJRHODEF-UHFFFAOYSA-N 0 0 206.245 0.996 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCCO1)C(N)=S ZINC000057518917 187319181 /nfs/dbraw/zinc/31/91/81/187319181.db2.gz KXHMVEDURAGBRK-YUMQZZPRSA-N 0 0 230.333 0.592 10 0 BCAERN CCOC(=O)[C@@H](C)C(=O)[C@@H]1CCOC1 ZINC000308564546 537964902 /nfs/dbraw/zinc/96/49/02/537964902.db2.gz XSEQXTUBEGWEJS-JGVFFNPUSA-N 0 0 200.234 0.791 10 0 BCAERN CCCCOCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110361981 323117715 /nfs/dbraw/zinc/11/77/15/323117715.db2.gz MJMXSZDJZDHICA-VIFPVBQESA-N 0 0 228.292 0.055 10 0 BCAERN C[C@H]1OCC[C@@H]1N(C)CC(F)(F)CN ZINC000308590160 537965076 /nfs/dbraw/zinc/96/50/76/537965076.db2.gz UUYWJAVRWMFETL-SFYZADRCSA-N 0 0 208.252 0.690 10 0 BCAERN CCOC(=O)[C@@H](C)C(=O)[C@H]1CCOC1 ZINC000308564549 537965428 /nfs/dbraw/zinc/96/54/28/537965428.db2.gz XSEQXTUBEGWEJS-YUMQZZPRSA-N 0 0 200.234 0.791 10 0 BCAERN Cc1cc(N[C@@H]2C[C@H]2CO)n2ncnc2n1 ZINC000381536330 346290513 /nfs/dbraw/zinc/29/05/13/346290513.db2.gz FSDNWIMSPGBKEL-JGVFFNPUSA-N 0 0 219.248 0.225 10 0 BCAERN CC(C)C[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027646210 187320299 /nfs/dbraw/zinc/32/02/99/187320299.db2.gz GGSSXKYFUPFZKV-JGVFFNPUSA-N 0 0 216.281 0.339 10 0 BCAERN C(C[C@@H]1COCCO1)C[C@@H]1COCCO1 ZINC000028473387 187320643 /nfs/dbraw/zinc/32/06/43/187320643.db2.gz GYSIDAXSOYNIFQ-GHMZBOCLSA-N 0 0 216.277 0.988 10 0 BCAERN CC1(C)[C@@H]2CN(C(=O)[C@H]3CNC(=O)C3)C[C@@H]21 ZINC000174080213 535039975 /nfs/dbraw/zinc/03/99/75/535039975.db2.gz VDCPZDMNFGIENB-HLTSFMKQSA-N 0 0 222.288 0.237 10 0 BCAERN Cc1cnc([C@H]2CC[N@@H+](C)C2)nc1C(=O)[O-] ZINC000669378660 537970114 /nfs/dbraw/zinc/97/01/14/537970114.db2.gz LMNJHMRKYYAZCL-QMMMGPOBSA-N 0 0 221.260 0.902 10 0 BCAERN CCS(=O)(=O)N1CCNCc2cccnc21 ZINC000669378746 537973647 /nfs/dbraw/zinc/97/36/47/537973647.db2.gz KZDBXEWICNNHGK-UHFFFAOYSA-N 0 0 241.316 0.341 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CCC=CCC1 ZINC000636287413 346379805 /nfs/dbraw/zinc/37/98/05/346379805.db2.gz IMTXXDQFFGUDIM-RYUDHWBXSA-N 0 0 239.315 0.999 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCCCC[C@H]1O ZINC000159803268 346430979 /nfs/dbraw/zinc/43/09/79/346430979.db2.gz DVTHXFYITMPIRT-DTWKUNHWSA-N 0 0 221.322 0.619 10 0 BCAERN Cc1ccc(N)cc1[C@@H]1CNC(=O)CN1 ZINC000669379359 537976983 /nfs/dbraw/zinc/97/69/83/537976983.db2.gz ZAGVZCRLJRLHIA-JTQLQIEISA-N 0 0 205.261 0.338 10 0 BCAERN COC(=O)c1cc(NC2CC(CO)C2)ncn1 ZINC000603410324 349959805 /nfs/dbraw/zinc/95/98/05/349959805.db2.gz HXERAWUUJGXQKK-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN O=C1C[C@@H](O)CN1C[C@H]1CSCCS1 ZINC000229649066 346445795 /nfs/dbraw/zinc/44/57/95/346445795.db2.gz MFTXFKJDGGMMTD-SFYZADRCSA-N 0 0 233.358 0.428 10 0 BCAERN C[NH+](C)[C@H]1CCN(C(=O)C[C@H]2CCCO2)C1 ZINC000170866066 346466968 /nfs/dbraw/zinc/46/69/68/346466968.db2.gz GAENUPPZFTZCAR-WDEREUQCSA-N 0 0 226.320 0.718 10 0 BCAERN O=Cc1ccc(Cn2cnccc2=O)o1 ZINC000161301821 346484552 /nfs/dbraw/zinc/48/45/52/346484552.db2.gz AQHROUXPDJPWLR-UHFFFAOYSA-N 0 0 204.185 0.697 10 0 BCAERN C[C@H]1C[NH2+]CC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000148978945 346506026 /nfs/dbraw/zinc/50/60/26/346506026.db2.gz BPOYDGIHOINXBT-WDSKDSINSA-N 0 0 210.199 0.663 10 0 BCAERN CCOC(=O)CCC(=O)NC[C@@H]1CCO1 ZINC000725241854 537982150 /nfs/dbraw/zinc/98/21/50/537982150.db2.gz SQLAKCCGCIUJSG-QMMMGPOBSA-N 0 0 215.249 0.235 10 0 BCAERN CN(C)NS(=O)(=O)c1ccc(O)cc1 ZINC000149029618 346521132 /nfs/dbraw/zinc/52/11/32/346521132.db2.gz UOEPIVNXSIYWIW-UHFFFAOYSA-N 0 0 216.262 0.147 10 0 BCAERN Cc1cccc(C[C@H]2NC(=O)CNC2=O)c1 ZINC000205029994 179105575 /nfs/dbraw/zinc/10/55/75/179105575.db2.gz IZXSFJOBQBULJG-SNVBAGLBSA-N 0 0 218.256 0.152 10 0 BCAERN CC[C@@H](C(N)=S)n1cc(S(C)(=O)=O)cn1 ZINC000725242269 537983455 /nfs/dbraw/zinc/98/34/55/537983455.db2.gz QRPWTHVUUVVARE-ZETCQYMHSA-N 0 0 247.345 0.524 10 0 BCAERN N#Cc1cnnc(N2CC[C@@H](CCO)C2)c1 ZINC000396904725 349973836 /nfs/dbraw/zinc/97/38/36/349973836.db2.gz IXWORVFMXDSHEX-VIFPVBQESA-N 0 0 218.260 0.557 10 0 BCAERN COC(=O)[C@H](C)NCc1nc(CO)cs1 ZINC000669379948 537982734 /nfs/dbraw/zinc/98/27/34/537982734.db2.gz NFJVMNCCPMXKEZ-LURJTMIESA-N 0 0 230.289 0.287 10 0 BCAERN CS(=O)(=O)c1cnn(-c2cncc(N)c2)c1 ZINC000725242325 537983032 /nfs/dbraw/zinc/98/30/32/537983032.db2.gz UVHZQHWGMSQXLP-UHFFFAOYSA-N 0 0 238.272 0.253 10 0 BCAERN Cc1cccc(N)c1C(=O)N1CCNC(=O)C1 ZINC000022177902 179119210 /nfs/dbraw/zinc/11/92/10/179119210.db2.gz YJRZUAWIOAVAJX-UHFFFAOYSA-N 0 0 233.271 0.149 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)N[C@@H](C)CO ZINC000035599705 179120985 /nfs/dbraw/zinc/12/09/85/179120985.db2.gz LWTUQWCFITZPGM-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN S=C1N=NC(NCCn2ccnn2)S1 ZINC000163908960 346582093 /nfs/dbraw/zinc/58/20/93/346582093.db2.gz ADLRYOBFNREZCM-UHFFFAOYSA-N 0 0 228.306 0.530 10 0 BCAERN NS(=O)(=O)Nc1ccc2c(c1)CCC2 ZINC000163921282 346582943 /nfs/dbraw/zinc/58/29/43/346582943.db2.gz MKGOMORWVVBQTE-UHFFFAOYSA-N 0 0 212.274 0.791 10 0 BCAERN CCc1ccc(N(C)S(N)(=O)=O)cc1 ZINC000163932926 346583292 /nfs/dbraw/zinc/58/32/92/346583292.db2.gz RJBQNFDRTWSKLL-UHFFFAOYSA-N 0 0 214.290 0.889 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(C)c1O ZINC000163930308 346583612 /nfs/dbraw/zinc/58/36/12/346583612.db2.gz KACIZCZZWHMUTL-UHFFFAOYSA-N 0 0 216.262 0.624 10 0 BCAERN Cn1cnnc1COC1CCC(=O)CC1 ZINC000164156627 346593187 /nfs/dbraw/zinc/59/31/87/346593187.db2.gz OGUIAEUGUPSJPP-UHFFFAOYSA-N 0 0 209.249 0.843 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1Cc1ncnn1C ZINC000177288788 346594906 /nfs/dbraw/zinc/59/49/06/346594906.db2.gz BFOPYBTUGWPHIC-RKDXNWHRSA-N 0 0 210.281 0.424 10 0 BCAERN O=c1cc(N2CCCC3(C2)OCCO3)cn[nH]1 ZINC000164646569 346614035 /nfs/dbraw/zinc/61/40/35/346614035.db2.gz ZBCBBSAAEQCIJX-UHFFFAOYSA-N 0 0 237.259 0.113 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@H](C)C(N)=O ZINC000035791686 179119525 /nfs/dbraw/zinc/11/95/25/179119525.db2.gz NCQHEULSUALUCD-SSDOTTSWSA-N 0 0 221.260 0.181 10 0 BCAERN CC1(C)CC[C@H](CNC(=O)[C@H]2CNC(=O)C2)O1 ZINC000187305230 346568805 /nfs/dbraw/zinc/56/88/05/346568805.db2.gz ABIWEXPMBLHVRF-RKDXNWHRSA-N 0 0 240.303 0.196 10 0 BCAERN CON(C)C(=O)[C@@]1(C)COC(C)(C)O1 ZINC000165636079 346655499 /nfs/dbraw/zinc/65/54/99/346655499.db2.gz BCZDIKSMYDAMQL-SECBINFHSA-N 0 0 203.238 0.548 10 0 BCAERN C[C@]1(C(=O)NC2COC2)CCCS1 ZINC000164774387 346624872 /nfs/dbraw/zinc/62/48/72/346624872.db2.gz DSVAHZTZBUXKGX-SECBINFHSA-N 0 0 201.291 0.787 10 0 BCAERN CCCCCC(=O)N(CCO)CCO ZINC000005820104 346632506 /nfs/dbraw/zinc/63/25/06/346632506.db2.gz JTLQQZSDVWPHLD-UHFFFAOYSA-N 0 0 203.282 0.380 10 0 BCAERN O=c1c(Cl)nccn1CC[NH+]1CCCC1 ZINC000165098126 346639154 /nfs/dbraw/zinc/63/91/54/346639154.db2.gz AGWYFSOFDJWYQZ-UHFFFAOYSA-N 0 0 227.695 0.993 10 0 BCAERN Cc1ccc([C@@H]2C[C@@H]2S(N)(=O)=O)o1 ZINC000402829317 346643106 /nfs/dbraw/zinc/64/31/06/346643106.db2.gz KSAKFGOHURTHBA-XPUUQOCRSA-N 0 0 201.247 0.732 10 0 BCAERN Cc1cccc(NC(=O)c2n[nH]c(N)n2)n1 ZINC000055164494 179142877 /nfs/dbraw/zinc/14/28/77/179142877.db2.gz VZCGZPAMFNZIAK-UHFFFAOYSA-N 0 0 218.220 0.343 10 0 BCAERN Nc1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)C2 ZINC000149276552 346691026 /nfs/dbraw/zinc/69/10/26/346691026.db2.gz BMSYTMPFKVSOFP-GFCCVEGCSA-N 0 0 247.298 0.464 10 0 BCAERN COC(=O)[C@@](C)(O)[C@H](O)c1ccccc1 ZINC000039647488 347193437 /nfs/dbraw/zinc/19/34/37/347193437.db2.gz OZYJYYVYBYNROU-KOLCDFICSA-N 0 0 210.229 0.644 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)OC ZINC000034597140 347184351 /nfs/dbraw/zinc/18/43/51/347184351.db2.gz YCRKYHORPQVAND-ZETCQYMHSA-N 0 0 201.222 0.780 10 0 BCAERN CN(C)[C@@H]1CC[N@@H+]([C@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000250346284 362799733 /nfs/dbraw/zinc/79/97/33/362799733.db2.gz GMVCZGPDZAGXFQ-UTLUCORTSA-N 0 0 212.293 0.486 10 0 BCAERN COC(=O)[C@@H]1CCC[N@@H+]1[C@H]1CCC[C@H]1O ZINC000250364366 362801125 /nfs/dbraw/zinc/80/11/25/362801125.db2.gz IIIZSERXKADEHF-LPEHRKFASA-N 0 0 213.277 0.537 10 0 BCAERN O=C1CCCC[C@H]1N1CCOC[C@@H]1CO ZINC000159120787 347293385 /nfs/dbraw/zinc/29/33/85/347293385.db2.gz UMRXTBAFULHRKX-VHSXEESVSA-N 0 0 213.277 0.191 10 0 BCAERN C[N@H+]([C@@H]1CCSC1)[C@H]1COC[C@H]1C(=O)[O-] ZINC000250423637 362803691 /nfs/dbraw/zinc/80/36/91/362803691.db2.gz PRRBKYJREYTGAA-HLTSFMKQSA-N 0 0 231.317 0.523 10 0 BCAERN C[N@H+]([C@@H]1CCSC1)[C@H]1COC[C@@H]1C(=O)[O-] ZINC000250423643 362804031 /nfs/dbraw/zinc/80/40/31/362804031.db2.gz PRRBKYJREYTGAA-VGMNWLOBSA-N 0 0 231.317 0.523 10 0 BCAERN O=C([O-])c1nc(C[C@@H]2CCC[NH2+]C2)no1 ZINC000258061017 537988630 /nfs/dbraw/zinc/98/86/30/537988630.db2.gz PSADTABBRKFFNA-LURJTMIESA-N 0 0 211.221 0.310 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C(C)(C)C ZINC000189251879 347299617 /nfs/dbraw/zinc/29/96/17/347299617.db2.gz JVZWDTFNMCOSAV-MRVPVSSYSA-N 0 0 212.293 0.770 10 0 BCAERN CC(=O)[C@H]1CCCN([C@H]2CCOC2=O)C1 ZINC000250517340 362807087 /nfs/dbraw/zinc/80/70/87/362807087.db2.gz HUWFBMFMNFBUOB-UWVGGRQHSA-N 0 0 211.261 0.603 10 0 BCAERN CC(C)NC(=O)NC[C@H](N)C(F)(F)F ZINC000669380515 537989058 /nfs/dbraw/zinc/98/90/58/537989058.db2.gz QADGWRGMJMKGOB-YFKPBYRVSA-N 0 0 213.203 0.584 10 0 BCAERN CC(C)n1nnnc1CN[C@@H]1CCO[C@@H]1C ZINC000382398124 347311665 /nfs/dbraw/zinc/31/16/65/347311665.db2.gz OUPRCLYAFHHMHE-RKDXNWHRSA-N 0 0 225.296 0.521 10 0 BCAERN CCCCNC(=O)NC[C@H](N)C(F)(F)F ZINC000669380451 537989402 /nfs/dbraw/zinc/98/94/02/537989402.db2.gz NOGATIVOHLNUIO-LURJTMIESA-N 0 0 227.230 0.975 10 0 BCAERN CC1(C)COCC[N@@H+]1[C@H]1CC[C@H]1C(=O)[O-] ZINC000250816245 362823495 /nfs/dbraw/zinc/82/34/95/362823495.db2.gz XJYMNVMENPHUIF-BDAKNGLRSA-N 0 0 213.277 0.960 10 0 BCAERN CC(C)NC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380514 537989887 /nfs/dbraw/zinc/98/98/87/537989887.db2.gz QADGWRGMJMKGOB-RXMQYKEDSA-N 0 0 213.203 0.584 10 0 BCAERN O[C@@H]1CCOC[C@H]1OC[C@H]1CCCO1 ZINC000250993790 362830084 /nfs/dbraw/zinc/83/00/84/362830084.db2.gz CSUPPVHKBJSBEL-OPRDCNLKSA-N 0 0 202.250 0.332 10 0 BCAERN CC[S@](=N)(=O)C1CCS(=O)(=O)CC1 ZINC000616568273 347444379 /nfs/dbraw/zinc/44/43/79/347444379.db2.gz IANHDJITOJOKIC-ZDUSSCGKSA-N 0 0 225.335 0.630 10 0 BCAERN CNC(=O)[C@@H](C)[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000251022079 362833581 /nfs/dbraw/zinc/83/35/81/362833581.db2.gz DRTDTYGVENZFEQ-GMSGAONNSA-N 0 0 214.265 0.060 10 0 BCAERN CC(C)(C(=O)N[C@@H]1CCNC1=O)C1CCC1 ZINC000616973449 347543822 /nfs/dbraw/zinc/54/38/22/347543822.db2.gz XYHQVKZQJNSWJN-SECBINFHSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCCCC1(F)F ZINC000616956815 347530062 /nfs/dbraw/zinc/53/00/62/347530062.db2.gz CUYXWZULUWTXFL-HTQZYQBOSA-N 0 0 246.257 0.817 10 0 BCAERN CC(C)(C(=O)N[C@@H]1CCNC1=O)C(F)F ZINC000616956903 347530118 /nfs/dbraw/zinc/53/01/18/347530118.db2.gz FUVMICNPLQQVGN-RXMQYKEDSA-N 0 0 220.219 0.282 10 0 BCAERN Cc1csc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616957795 347531995 /nfs/dbraw/zinc/53/19/95/347531995.db2.gz XUKFXTOKSUTEQL-SSDOTTSWSA-N 0 0 224.285 0.675 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)c(C)n1 ZINC000616966328 347540883 /nfs/dbraw/zinc/54/08/83/347540883.db2.gz NOHPKXBYIHCGKO-SNVBAGLBSA-N 0 0 233.271 0.317 10 0 BCAERN C[C@@H]1CCC[C@H](C(=O)N[C@@H]2CCNC2=O)C1 ZINC000616962967 347541800 /nfs/dbraw/zinc/54/18/00/347541800.db2.gz UGJLKYDECFELBW-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCCC2(CC2)C1 ZINC000616973071 347552799 /nfs/dbraw/zinc/55/27/99/347552799.db2.gz QASCYCDTFGJMGD-NXEZZACHSA-N 0 0 236.315 0.962 10 0 BCAERN O=S1(=O)CC[C@H]([C@@H](O)c2ccoc2)C1 ZINC000149904379 347553599 /nfs/dbraw/zinc/55/35/99/347553599.db2.gz SOMCWVIBDOULCW-IUCAKERBSA-N 0 0 216.258 0.748 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000012175863 347602490 /nfs/dbraw/zinc/60/24/90/347602490.db2.gz ONSZMORFQQIWCM-PSASIEDQSA-N 0 0 248.348 0.661 10 0 BCAERN Cc1cccc(CCC(=O)N[C@@H]2CCNC2=O)c1 ZINC000616969967 347549660 /nfs/dbraw/zinc/54/96/60/347549660.db2.gz WPYOHZODLYDKSQ-GFCCVEGCSA-N 0 0 246.310 0.932 10 0 BCAERN O=C(C[C@H]1C=CCC1)N[C@@H]1CCNC1=O ZINC000616969856 347549956 /nfs/dbraw/zinc/54/99/56/347549956.db2.gz TUWIPFVVNWNXDE-DTWKUNHWSA-N 0 0 208.261 0.347 10 0 BCAERN O=C(CCOc1ccccc1)N[C@@H]1CCNC1=O ZINC000616971790 347550731 /nfs/dbraw/zinc/55/07/31/347550731.db2.gz VJWKOVLGJMAHOK-LLVKDONJSA-N 0 0 248.282 0.460 10 0 BCAERN C[C@H](CC(F)(F)F)C(=O)N[C@@H]1CCNC1=O ZINC000616972141 347551184 /nfs/dbraw/zinc/55/11/84/347551184.db2.gz APMRFSZNMUZAKM-PHDIDXHHSA-N 0 0 238.209 0.580 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CCC2(CC2)CC1 ZINC000616972860 347551877 /nfs/dbraw/zinc/55/18/77/347551877.db2.gz NGRJUFCMPFBBDG-SNVBAGLBSA-N 0 0 236.315 0.962 10 0 BCAERN COC(=O)[C@@H]1CO[C@]2(COC3(CCC3)C2)N1 ZINC000669381062 537991802 /nfs/dbraw/zinc/99/18/02/537991802.db2.gz XBNOCDUSXROIIJ-GZMMTYOYSA-N 0 0 227.260 0.187 10 0 BCAERN CN1C(=O)C[C@H](Cc2ccc(O)cc2O)C1=O ZINC000200425060 347810515 /nfs/dbraw/zinc/81/05/15/347810515.db2.gz WKJCOCXIEIQNOM-QMMMGPOBSA-N 0 0 235.239 0.645 10 0 BCAERN COC(=O)[C@@H]1CO[C@]2(COC(C)(C)C2)N1 ZINC000669381022 537992835 /nfs/dbraw/zinc/99/28/35/537992835.db2.gz VXDFUKUCPLHBRC-OIBJUYFYSA-N 0 0 215.249 0.043 10 0 BCAERN O=c1ccn(Cc2nnsc2Cl)c(=O)[nH]1 ZINC000036820319 347823483 /nfs/dbraw/zinc/82/34/83/347823483.db2.gz ZEVMSCZOEIITPR-UHFFFAOYSA-N 0 0 244.663 0.090 10 0 BCAERN Cc1ccccc1Cn1c(N)cc(=O)[nH]c1=O ZINC000048265880 179293103 /nfs/dbraw/zinc/29/31/03/179293103.db2.gz QUNBROGTVGOQJM-UHFFFAOYSA-N 0 0 231.255 0.476 10 0 BCAERN Cc1ccccc1NC(=O)CN1C(=O)CNC1=O ZINC000060504680 179298940 /nfs/dbraw/zinc/29/89/40/179298940.db2.gz ZSOQNTYGMAZKDD-UHFFFAOYSA-N 0 0 247.254 0.485 10 0 BCAERN CCOC(=O)[C@H](CC)N1CCOC[C@H]1CO ZINC000253081209 347935686 /nfs/dbraw/zinc/93/56/86/347935686.db2.gz WCNPHTLHJGQNJQ-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN Cc1nn(Cc2ncon2)c(C)c1C=O ZINC000036868082 347954170 /nfs/dbraw/zinc/95/41/70/347954170.db2.gz HVCMOSDVNSDYER-UHFFFAOYSA-N 0 0 206.205 0.744 10 0 BCAERN COCCN1CCN(C(=O)OC2CC2)CC1 ZINC000669381654 537995569 /nfs/dbraw/zinc/99/55/69/537995569.db2.gz QIRFQDKYFAOWLA-UHFFFAOYSA-N 0 0 228.292 0.549 10 0 BCAERN O=C1CC[C@H]1CCN1CCS(=O)(=O)CC1 ZINC000669381543 537996480 /nfs/dbraw/zinc/99/64/80/537996480.db2.gz NQIOJKCRDPCOHS-VIFPVBQESA-N 0 0 231.317 0.086 10 0 BCAERN C=CC(=O)Nc1ccc(S(C)(=O)=O)nc1 ZINC000037002554 348000930 /nfs/dbraw/zinc/00/09/30/348000930.db2.gz RRHSBWHFMWWUPL-UHFFFAOYSA-N 0 0 226.257 0.610 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]1(C)c1cnn(C)c1 ZINC000669382445 537996940 /nfs/dbraw/zinc/99/69/40/537996940.db2.gz HWERCXXJQBEHBZ-BDAKNGLRSA-N 0 0 230.651 0.774 10 0 BCAERN COc1ccc([C@@H](O)C[C@H](O)CO)cc1 ZINC000196984624 348074412 /nfs/dbraw/zinc/07/44/12/348074412.db2.gz KLJRZHISEHAYSL-ONGXEEELSA-N 0 0 212.245 0.472 10 0 BCAERN COC(=O)C1(C(=O)[O-])CC[NH+](C(C)C)CC1 ZINC000725244614 537998127 /nfs/dbraw/zinc/99/81/27/537998127.db2.gz KNUYEAVSWGWPKC-UHFFFAOYSA-N 0 0 229.276 0.735 10 0 BCAERN O=C(c1ccccc1)N1C[C@@H]2C[C@H]1C(=O)O2 ZINC000197094418 348102449 /nfs/dbraw/zinc/10/24/49/348102449.db2.gz ZQSSLQPAFZBZOC-UWVGGRQHSA-N 0 0 217.224 0.827 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)[C@H]1CCCCO1 ZINC000669382209 537997553 /nfs/dbraw/zinc/99/75/53/537997553.db2.gz BQAQWWHVWHPPLX-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1cccn(CCn2cc(N)ccc2=O)c1=O ZINC000062985698 179351627 /nfs/dbraw/zinc/35/16/27/179351627.db2.gz ZRUZBKBTTUPJTB-UHFFFAOYSA-N 0 0 245.282 0.601 10 0 BCAERN OC[C@H](O)CSCCO[C@H]1CC1(F)F ZINC000594890947 348124523 /nfs/dbraw/zinc/12/45/23/348124523.db2.gz RQILSUYYPPBEPH-BQBZGAKWSA-N 0 0 228.260 0.497 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)[C@H]1CCCCO1 ZINC000669382201 537998464 /nfs/dbraw/zinc/99/84/64/537998464.db2.gz BQAQWWHVWHPPLX-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)/C=C/C(=O)N1CC[C@H](C(C)(C)O)C1 ZINC000616571190 348188249 /nfs/dbraw/zinc/18/82/49/348188249.db2.gz FHULMAGSBNUIJT-MOVJSRMASA-N 0 0 241.287 0.335 10 0 BCAERN OC[C@@H]1COCCN1c1ccnc(Cl)n1 ZINC000159133858 348226560 /nfs/dbraw/zinc/22/65/60/348226560.db2.gz GVBZXLQGDXLVOH-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN Cc1cccnc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000112827289 179380627 /nfs/dbraw/zinc/38/06/27/179380627.db2.gz NRTONSVALFILEG-VIFPVBQESA-N 0 0 233.271 0.142 10 0 BCAERN O=S1(=O)CS(=O)(=O)C12CCCC2 ZINC000224633695 348259294 /nfs/dbraw/zinc/25/92/94/348259294.db2.gz QXSRXIQXBHYBBC-UHFFFAOYSA-N 0 0 210.276 0.057 10 0 BCAERN CNc1cc(-c2ccc(=O)[nH]c2)nc(N)n1 ZINC000223315379 348230926 /nfs/dbraw/zinc/23/09/26/348230926.db2.gz YLXLOXZICIYART-UHFFFAOYSA-N 0 0 217.232 0.456 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)C[C@H](COC)OC ZINC000595375290 348232339 /nfs/dbraw/zinc/23/23/39/348232339.db2.gz RJTHSXRUQKNGRN-NXEZZACHSA-N 0 0 233.308 0.531 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251413147 362872509 /nfs/dbraw/zinc/87/25/09/362872509.db2.gz RGWPQICUPXQUIK-JXUBOQSCSA-N 0 0 222.288 0.509 10 0 BCAERN CC(C)n1cnc2c(c(N)nn2C)c1=O ZINC000725245482 538001346 /nfs/dbraw/zinc/00/13/46/538001346.db2.gz JPBWBQCYNMJEGR-UHFFFAOYSA-N 0 0 207.237 0.293 10 0 BCAERN CC[C@@H]1NCC[C@H](C)S(=O)(=O)[C@H]1C ZINC000251477613 362879208 /nfs/dbraw/zinc/87/92/08/362879208.db2.gz BYXUFMSWCSUKEN-CIUDSAMLSA-N 0 0 205.323 0.950 10 0 BCAERN C[C@@H](C[N@@H+]1CCCO[C@H](C)C1)C(=O)[O-] ZINC000251669890 362896376 /nfs/dbraw/zinc/89/63/76/362896376.db2.gz HICZFLSGAKQOLX-DTWKUNHWSA-N 0 0 201.266 0.818 10 0 BCAERN Cc1ccn(-c2ccc(C(N)=O)cc2N)n1 ZINC000052855802 179398980 /nfs/dbraw/zinc/39/89/80/179398980.db2.gz HFJKVHODVKEIFP-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN Cc1ccn(-c2ccc(N)c(C(N)=O)c2)n1 ZINC000052884970 179399251 /nfs/dbraw/zinc/39/92/51/179399251.db2.gz ZSIPDHGWUKZVKP-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]1C(N)=S ZINC000251535152 362884436 /nfs/dbraw/zinc/88/44/36/362884436.db2.gz HAUVTYHNUXHBSR-WDSKDSINSA-N 0 0 202.279 0.210 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CCCNC(=O)C1 ZINC000251567527 362886853 /nfs/dbraw/zinc/88/68/53/362886853.db2.gz SSROOFQBMMCKIL-YUMQZZPRSA-N 0 0 214.265 0.060 10 0 BCAERN CC(C)(C)C(=O)CN1CCS(=O)(=O)CC1 ZINC000037339434 348342320 /nfs/dbraw/zinc/34/23/20/348342320.db2.gz RHNLQEVZDYAQNY-UHFFFAOYSA-N 0 0 233.333 0.332 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CC[C@H](C)C1 ZINC000251757026 362908124 /nfs/dbraw/zinc/90/81/24/362908124.db2.gz SYVQWIIXTMOQDJ-JGVFFNPUSA-N 0 0 207.295 0.039 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000122083095 362909340 /nfs/dbraw/zinc/90/93/40/362909340.db2.gz DEHFRRCBVMRYMR-UWVGGRQHSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](Nc1nsnc1Cl)C(N)=O ZINC000037372426 348356752 /nfs/dbraw/zinc/35/67/52/348356752.db2.gz WYZOTFNDIMDAJY-UWTATZPHSA-N 0 0 206.658 0.477 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@@H]2OCC ZINC000669382808 538002665 /nfs/dbraw/zinc/00/26/65/538002665.db2.gz MESIHBCZTUFNMA-ATZCPNFKSA-N 0 0 230.260 0.513 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CO[C@H](C)C2 ZINC000669382597 538002831 /nfs/dbraw/zinc/00/28/31/538002831.db2.gz CBPYZOMVKHDPPY-SZEHBUNVSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12COC[C@@H]2C(C)C ZINC000669382565 538003371 /nfs/dbraw/zinc/00/33/71/538003371.db2.gz BLWGBBVVPSGZOA-MIMYLULJSA-N 0 0 214.261 0.990 10 0 BCAERN O=C1COCCN1c1cc(CO)cc(CO)c1 ZINC000725246082 538004466 /nfs/dbraw/zinc/00/44/66/538004466.db2.gz QYIWXQDOCQVJDO-UHFFFAOYSA-N 0 0 237.255 0.034 10 0 BCAERN CCO[C@]1(C(=O)NCCSC)CCOC1 ZINC000401878967 348435569 /nfs/dbraw/zinc/43/55/69/348435569.db2.gz ZURISZWBHSSWCF-SNVBAGLBSA-N 0 0 233.333 0.661 10 0 BCAERN CCC[NH+](CCC)[C@@H](CC(N)=O)C(=O)[O-] ZINC000308780049 348549282 /nfs/dbraw/zinc/54/92/82/348549282.db2.gz DIQIMPGVEUXPRZ-QMMMGPOBSA-N 0 0 216.281 0.437 10 0 BCAERN CON(C)C(=O)c1ccc(NC(C)=O)nc1 ZINC000584639534 490181677 /nfs/dbraw/zinc/18/16/77/490181677.db2.gz YJFCZJWNISVWBC-UHFFFAOYSA-N 0 0 223.232 0.673 10 0 BCAERN CC[C@@H]1COC[C@@]12O[C@@]2(C)C(=O)OC ZINC000669383511 538007862 /nfs/dbraw/zinc/00/78/62/538007862.db2.gz ICPSHICLUWQQOT-FKTZTGRPSA-N 0 0 200.234 0.744 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]1(C)c1cn(C)cn1 ZINC000669383494 538008282 /nfs/dbraw/zinc/00/82/82/538008282.db2.gz RWCRVCRQYDPOAM-IUCAKERBSA-N 0 0 230.651 0.774 10 0 BCAERN COC(=O)[C@@H](C)N[C@H]1CO[C@H](C2CC2)C1 ZINC000597118347 348663671 /nfs/dbraw/zinc/66/36/71/348663671.db2.gz XGNAGKZZCJORCO-QNSHHTMESA-N 0 0 213.277 0.705 10 0 BCAERN CCCC1(C(=O)N[C@H](CC)C(N)=O)CC1 ZINC000357849789 168593180 /nfs/dbraw/zinc/59/31/80/168593180.db2.gz QDGZFPMLJNYXBB-MRVPVSSYSA-N 0 0 212.293 0.947 10 0 BCAERN COC(=O)[C@@]1(N)COc2cc(O)ccc21 ZINC000037459657 348614378 /nfs/dbraw/zinc/61/43/78/348614378.db2.gz HMCYRKCJACQUBX-SNVBAGLBSA-N 0 0 209.201 0.112 10 0 BCAERN COCC1(COC)O[C@@]1(C(=O)OC)C(C)C ZINC000669383518 538009405 /nfs/dbraw/zinc/00/94/05/538009405.db2.gz SKMZFLQKQYYZBT-LLVKDONJSA-N 0 0 232.276 0.616 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCCOC2 ZINC000669383195 538009434 /nfs/dbraw/zinc/00/94/34/538009434.db2.gz GUVRAOOAJVXFIQ-VHSXEESVSA-N 0 0 200.234 0.888 10 0 BCAERN COC(=O)CCNCC(=O)OC(C)(C)C ZINC000037488579 348622612 /nfs/dbraw/zinc/62/26/12/348622612.db2.gz PWUQRVBCAROKBZ-UHFFFAOYSA-N 0 0 217.265 0.481 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]1(C)c1cnn(C)c1 ZINC000669383785 538010282 /nfs/dbraw/zinc/01/02/82/538010282.db2.gz WTLNERBWWKCCGX-GHMZBOCLSA-N 0 0 224.260 0.987 10 0 BCAERN CSCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398868989 323194225 /nfs/dbraw/zinc/19/42/25/323194225.db2.gz CVVDDNZYSWKWAM-IVZWLZJFSA-N 0 0 229.345 0.969 10 0 BCAERN Nc1cn(C2COC2)cc(Br)c1=O ZINC000725247194 538011335 /nfs/dbraw/zinc/01/13/35/538011335.db2.gz AEJCAVOGKOKWBJ-UHFFFAOYSA-N 0 0 245.076 0.764 10 0 BCAERN COC(=O)[C@]1(CC(C)C)OC12COC2 ZINC000669384066 538012482 /nfs/dbraw/zinc/01/24/82/538012482.db2.gz NCGISNBJISWDTF-JTQLQIEISA-N 0 0 200.234 0.744 10 0 BCAERN C[C@H](N[C@@H]1CCCNC1=O)c1nccn1C ZINC000070008212 490194923 /nfs/dbraw/zinc/19/49/23/490194923.db2.gz CAQKWNDAQWJETO-DTWKUNHWSA-N 0 0 222.292 0.349 10 0 BCAERN COC(=O)[C@@]1(CC(C)C)OC12COC2 ZINC000669384067 538012896 /nfs/dbraw/zinc/01/28/96/538012896.db2.gz NCGISNBJISWDTF-SNVBAGLBSA-N 0 0 200.234 0.744 10 0 BCAERN CCOC(=O)[C@H]1O[C@@]1(C)c1cnn(C)c1 ZINC000669383909 538012934 /nfs/dbraw/zinc/01/29/34/538012934.db2.gz XXBBTQKIVWULCA-SCZZXKLOSA-N 0 0 210.233 0.597 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]1(C)c1cnn(C)c1 ZINC000669383911 538014295 /nfs/dbraw/zinc/01/42/95/538014295.db2.gz XXBBTQKIVWULCA-WPRPVWTQSA-N 0 0 210.233 0.597 10 0 BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054071070 348873849 /nfs/dbraw/zinc/87/38/49/348873849.db2.gz PGEHBMNRBSZYFF-CSMHCCOUSA-N 0 0 216.281 0.291 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@]1(C)c1cn(C)nn1 ZINC000669384384 538015395 /nfs/dbraw/zinc/01/53/95/538015395.db2.gz UUNJOEQFACZWFM-ZJUUUORDSA-N 0 0 225.248 0.382 10 0 BCAERN CCC(=O)[C@H](CC(=O)C(F)F)C(=O)OC ZINC000725248128 538015344 /nfs/dbraw/zinc/01/53/44/538015344.db2.gz LNSPXRKPRYCMNJ-YFKPBYRVSA-N 0 0 222.187 0.979 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@@]1(C)c1cn(C)nn1 ZINC000669384382 538015602 /nfs/dbraw/zinc/01/56/02/538015602.db2.gz UUNJOEQFACZWFM-UWVGGRQHSA-N 0 0 225.248 0.382 10 0 BCAERN CCOCCC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399239174 323201391 /nfs/dbraw/zinc/20/13/91/323201391.db2.gz IBSZNMJFVGONCG-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN COC[C@@H](C)n1nc(N)nc1Br ZINC000725248920 538018032 /nfs/dbraw/zinc/01/80/32/538018032.db2.gz DXQILCDONKKYKO-SCSAIBSYSA-N 0 0 235.085 0.830 10 0 BCAERN COCCC(=O)N1CCC(O)(C2CC2)CC1 ZINC000669384816 538018041 /nfs/dbraw/zinc/01/80/41/538018041.db2.gz HNPWTZSCHDQONS-UHFFFAOYSA-N 0 0 227.304 0.786 10 0 BCAERN Cc1cc(=O)n(Cc2cnoc2)cc1N ZINC000725248813 538018253 /nfs/dbraw/zinc/01/82/53/538018253.db2.gz XKOWNCYHWYPSMZ-UHFFFAOYSA-N 0 0 205.217 0.775 10 0 BCAERN Cc1cc(=O)n([C@H]2CCOC2=O)cc1N ZINC000725248987 538018555 /nfs/dbraw/zinc/01/85/55/538018555.db2.gz HYPMJFWRIGOHSE-QMMMGPOBSA-N 0 0 208.217 0.227 10 0 BCAERN CCOC(=O)[C@H](C)n1ccc(=O)c(N)c1 ZINC000725248829 538018573 /nfs/dbraw/zinc/01/85/73/538018573.db2.gz AWBNTQJCQHUSHJ-ZETCQYMHSA-N 0 0 210.233 0.555 10 0 BCAERN CSC[C@@H](C)C(=O)NC1CC(CO)C1 ZINC000598527750 348984333 /nfs/dbraw/zinc/98/43/33/348984333.db2.gz XGSHAKSEQIQWHK-AFPNSQJFSA-N 0 0 217.334 0.873 10 0 BCAERN CCOCCOCCn1ncc(N)c1C ZINC000725249310 538020331 /nfs/dbraw/zinc/02/03/31/538020331.db2.gz OBVAYHIZUZGTLE-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN Cc1c(N)cnn1[C@@H](C)C(=O)NC(C)C ZINC000725249368 538020339 /nfs/dbraw/zinc/02/03/39/538020339.db2.gz AKPOPQFSLAVMIX-QMMMGPOBSA-N 0 0 210.281 0.859 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1cc(N)nn1 ZINC000725249584 538021530 /nfs/dbraw/zinc/02/15/30/538021530.db2.gz BKAGEXWHOLQEDQ-ZETCQYMHSA-N 0 0 211.269 0.194 10 0 BCAERN COCCOCCn1ccc(=O)c(N)c1 ZINC000133147022 538021700 /nfs/dbraw/zinc/02/17/00/538021700.db2.gz YVADVCXPQCFARG-UHFFFAOYSA-N 0 0 212.249 0.094 10 0 BCAERN Cc1cnn(CCNc2nccn3cnnc23)c1 ZINC000231661192 179741133 /nfs/dbraw/zinc/74/11/33/179741133.db2.gz VTAMHOUWRPDMJR-UHFFFAOYSA-N 0 0 243.274 0.741 10 0 BCAERN CC(C)CCNC(=O)Cn1cc(N)nn1 ZINC000725249881 538022881 /nfs/dbraw/zinc/02/28/81/538022881.db2.gz PEUIBJSIBXKTQG-UHFFFAOYSA-N 0 0 211.269 0.023 10 0 BCAERN C/C=C/C(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573772 349073027 /nfs/dbraw/zinc/07/30/27/349073027.db2.gz SXXCPVDHSDBQDO-VMZHVLLKSA-N 0 0 240.303 0.522 10 0 BCAERN CCCC(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616573854 349073634 /nfs/dbraw/zinc/07/36/34/349073634.db2.gz UGXPAURCBGZDFU-SNVBAGLBSA-N 0 0 242.319 0.827 10 0 BCAERN Nc1cn(Cc2cscn2)c(=O)[nH]c1=O ZINC000725250088 538024274 /nfs/dbraw/zinc/02/42/74/538024274.db2.gz XFYYNAKVACMCEK-UHFFFAOYSA-N 0 0 224.245 0.036 10 0 BCAERN CCn1nc(C)cc1Cn1ncc(N)n1 ZINC000725250243 538024308 /nfs/dbraw/zinc/02/43/08/538024308.db2.gz CQTZWAQEFDCIBZ-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1ncc(N)n1 ZINC000725250264 538024437 /nfs/dbraw/zinc/02/44/37/538024437.db2.gz DPKOYOYOUYBCOI-ZCFIWIBFSA-N 0 0 211.269 0.336 10 0 BCAERN Nc1cnn(Cc2ncccc2Cl)n1 ZINC000725250233 538024454 /nfs/dbraw/zinc/02/44/54/538024454.db2.gz CJFLDHVAHQTDAU-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN Nc1cnn(CCOC[C@H]2CCCO2)n1 ZINC000725250310 538024509 /nfs/dbraw/zinc/02/45/09/538024509.db2.gz GTLJAPLNUYYACJ-MRVPVSSYSA-N 0 0 212.253 0.056 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1ncc(N)n1 ZINC000725250263 538024531 /nfs/dbraw/zinc/02/45/31/538024531.db2.gz DPKOYOYOUYBCOI-LURJTMIESA-N 0 0 211.269 0.336 10 0 BCAERN C=CC(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616572327 349065625 /nfs/dbraw/zinc/06/56/25/349065625.db2.gz KTVFDPHPDCXOGY-VIFPVBQESA-N 0 0 226.276 0.132 10 0 BCAERN C[C@@H]([NH2+][C@H]1C2CCN(CC2)C12CC2)C(=O)[O-] ZINC000616577659 349117151 /nfs/dbraw/zinc/11/71/51/349117151.db2.gz KAARDJVOQDNMCC-SCZZXKLOSA-N 0 0 224.304 0.676 10 0 BCAERN CCn1cc(Cn2ncc(N)n2)c(C)n1 ZINC000725250532 538026829 /nfs/dbraw/zinc/02/68/29/538026829.db2.gz LCJQUBWRKIPUOC-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN NS(=O)(=O)Cc1ccn(C2CCCC2)n1 ZINC000082876015 538027616 /nfs/dbraw/zinc/02/76/16/538027616.db2.gz QSZTYAWLEMNKPT-UHFFFAOYSA-N 0 0 229.305 0.787 10 0 BCAERN Cc1nc(Cn2ncc(N)n2)c(C)s1 ZINC000725251347 538030109 /nfs/dbraw/zinc/03/01/09/538030109.db2.gz ZNHSLCUIPSKARG-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN C[C@]1(O)CCC[C@H]1n1cc(S(C)(=O)=O)cn1 ZINC000725253000 538034491 /nfs/dbraw/zinc/03/44/91/538034491.db2.gz ZTSCZGFFONMEDX-ZJUUUORDSA-N 0 0 244.316 0.763 10 0 BCAERN Cc1csc2nc3[nH]ncc3c(=O)n12 ZINC000005763010 179799506 /nfs/dbraw/zinc/79/95/06/179799506.db2.gz XNIFRFGBXNTKSI-UHFFFAOYSA-N 0 0 206.230 0.941 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000253236672 349230141 /nfs/dbraw/zinc/23/01/41/349230141.db2.gz NYKCCCOYANDKRO-KXUCPTDWSA-N 0 0 240.303 0.402 10 0 BCAERN O=S1(=O)CC[C@@](O)(c2ccccc2)C1 ZINC000062961881 349294056 /nfs/dbraw/zinc/29/40/56/349294056.db2.gz SSBFQBMWNYRZCM-JTQLQIEISA-N 0 0 212.270 0.693 10 0 BCAERN COC(=O)c1c(C=O)snc1OC ZINC000616582981 349302922 /nfs/dbraw/zinc/30/29/22/349302922.db2.gz SJSYCKNYJJDJMR-UHFFFAOYSA-N 0 0 201.203 0.751 10 0 BCAERN COC(=O)c1cnn(-c2ncn(C)c2C=O)c1 ZINC000725253534 538037892 /nfs/dbraw/zinc/03/78/92/538037892.db2.gz QSSJYIPSRMQGDO-UHFFFAOYSA-N 0 0 234.215 0.205 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000300875120 349396496 /nfs/dbraw/zinc/39/64/96/349396496.db2.gz LOSDKKYYWNOAHO-NXEZZACHSA-N 0 0 215.293 0.800 10 0 BCAERN C[C@H]1CC[N@@H+](C2CCOCC2)[C@H]1C(=O)[O-] ZINC000299903870 349404430 /nfs/dbraw/zinc/40/44/30/349404430.db2.gz BNCRISABBDAWNS-WCBMZHEXSA-N 0 0 213.277 0.960 10 0 BCAERN Cc1nc(C)c(C[C@@H]([NH3+])C(=O)[O-])s1 ZINC000044284988 179915279 /nfs/dbraw/zinc/91/52/79/179915279.db2.gz NPVXDTNPWCLSDB-ZCFIWIBFSA-N 0 0 200.263 0.714 10 0 BCAERN O[C@H]1OC[C@@H]2O[C@H](c3ccccc3)O[C@H]1[C@H]2O ZINC000616587359 349423988 /nfs/dbraw/zinc/42/39/88/349423988.db2.gz DXUSHRSYTIBESD-HTFCKZLJSA-N 0 0 238.239 0.179 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000070577944 350024960 /nfs/dbraw/zinc/02/49/60/350024960.db2.gz JFLYLSAYJMKWBN-VHSXEESVSA-N 0 0 242.319 0.827 10 0 BCAERN O=C1CCN(CCN2CCSCC2)C1 ZINC000230939603 350081294 /nfs/dbraw/zinc/08/12/94/350081294.db2.gz AWRPHEPQQDOGLD-UHFFFAOYSA-N 0 0 214.334 0.310 10 0 BCAERN Cc1nc(CNC(=O)c2c[nH]nc2N)cs1 ZINC000049540295 179966610 /nfs/dbraw/zinc/96/66/10/179966610.db2.gz UNAXPPXMAIVYDW-UHFFFAOYSA-N 0 0 237.288 0.687 10 0 BCAERN COC(=O)c1nn(C)c(N)c1CCCF ZINC000725254409 538047249 /nfs/dbraw/zinc/04/72/49/538047249.db2.gz OHQSLPUUNIBFOS-UHFFFAOYSA-N 0 0 215.228 0.691 10 0 BCAERN CCO[C@]1(C(=O)N2CCCCN2)CCOC1 ZINC000402203728 350043196 /nfs/dbraw/zinc/04/31/96/350043196.db2.gz HJIMVUIOLQCISD-LLVKDONJSA-N 0 0 228.292 0.309 10 0 BCAERN CC[C@@H](Cn1cc(C(=O)OC)nn1)OC ZINC000397081633 350082156 /nfs/dbraw/zinc/08/21/56/350082156.db2.gz QSOGTVOOSKOLCK-ZETCQYMHSA-N 0 0 213.237 0.490 10 0 BCAERN CC[N@H+](CC(C)C)C[C@](C)(O)C(=O)[O-] ZINC000070714178 350052163 /nfs/dbraw/zinc/05/21/63/350052163.db2.gz ADGJZQRERFBKGJ-JTQLQIEISA-N 0 0 203.282 0.800 10 0 BCAERN Cc1nc(S(N)(=O)=O)ccc1OC1CC1 ZINC000095722680 180028207 /nfs/dbraw/zinc/02/82/07/180028207.db2.gz IKXQSQSQGYXXRG-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Nc1ccc2oc(=O)n(C3COC3)c2c1 ZINC000725247432 538050334 /nfs/dbraw/zinc/05/03/34/538050334.db2.gz YCTZDBCIQPTCIB-UHFFFAOYSA-N 0 0 206.201 0.748 10 0 BCAERN COCCOC[C@@H](O)CC(F)(F)F ZINC000725255280 538050479 /nfs/dbraw/zinc/05/04/79/538050479.db2.gz IFGKGKMFSHCLMS-LURJTMIESA-N 0 0 202.172 0.963 10 0 BCAERN Cc1nc(NC(=O)[C@H]2CC[C@@H](C)O2)n(C)n1 ZINC000096014033 180012686 /nfs/dbraw/zinc/01/26/86/180012686.db2.gz ZVLUSUOJHXQUNF-HTRCEHHLSA-N 0 0 224.264 0.630 10 0 BCAERN Cc1nc(S(=O)(=O)C2CC2)ccc1N ZINC000066054984 180028993 /nfs/dbraw/zinc/02/89/93/180028993.db2.gz KWFSJYCTOCNOHR-UHFFFAOYSA-N 0 0 212.274 0.908 10 0 BCAERN Cc1nc(NCCC[NH+](C)C)cc(C(=O)[O-])n1 ZINC000071548756 180017188 /nfs/dbraw/zinc/01/71/88/180017188.db2.gz NVWSAMHXTOTVDC-UHFFFAOYSA-N 0 0 238.291 0.847 10 0 BCAERN Cc1nc([C@@H](C)NS(N)(=O)=O)cs1 ZINC000307740263 180037552 /nfs/dbraw/zinc/03/75/52/180037552.db2.gz HFBIKUOVALUNQF-SCSAIBSYSA-N 0 0 221.307 0.306 10 0 BCAERN Cc1nc([C@H](C[NH3+])CC(=O)[O-])cs1 ZINC000082912425 180053456 /nfs/dbraw/zinc/05/34/56/180053456.db2.gz ZCHOPKRJBOWZRO-LURJTMIESA-N 0 0 200.263 0.969 10 0 BCAERN Cc1nc([C@H]2CCCN2C[C@H](C)O)no1 ZINC000369206829 180057728 /nfs/dbraw/zinc/05/77/28/180057728.db2.gz WQQQOKUUQXYVOE-IONNQARKSA-N 0 0 211.265 0.896 10 0 BCAERN Cc1nc([S@](C)=O)cc([S@](C)=O)n1 ZINC000207017918 180060566 /nfs/dbraw/zinc/06/05/66/180060566.db2.gz DXYDGJCLHSXJRY-STQMWFEESA-N 0 0 218.303 0.260 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C ZINC000132496259 191033434 /nfs/dbraw/zinc/03/34/34/191033434.db2.gz RDIYWTXTWCOREL-OPRDCNLKSA-N 0 0 224.304 0.627 10 0 BCAERN COC(=O)[C@H]1c2cc(N)ccc2NC1=O ZINC000725256180 538055442 /nfs/dbraw/zinc/05/54/42/538055442.db2.gz VVYLNMHFVUMUBH-QMMMGPOBSA-N 0 0 206.201 0.478 10 0 BCAERN [NH3+]CCn1nnc(C(=O)[O-])c1C1CCCC1 ZINC000725255682 538053507 /nfs/dbraw/zinc/05/35/07/538053507.db2.gz ICFUTLHXZNRGBE-UHFFFAOYSA-N 0 0 224.264 0.593 10 0 BCAERN Cc1nc2ccccn2c1C(=O)NCCO ZINC000004162135 180106114 /nfs/dbraw/zinc/10/61/14/180106114.db2.gz YVJJCVKHZJNJBV-UHFFFAOYSA-N 0 0 219.244 0.365 10 0 BCAERN Cc1nc2n(c(=O)c1CCO)CCCC2 ZINC000022008728 180108351 /nfs/dbraw/zinc/10/83/51/180108351.db2.gz ICDWUCZPFCGGIP-UHFFFAOYSA-N 0 0 208.261 0.423 10 0 BCAERN Cc1nc2nc(C)c3c(ccn(C)c3=O)n2n1 ZINC000072416990 180114914 /nfs/dbraw/zinc/11/49/14/180114914.db2.gz QRIFBFGQOJKQLJ-UHFFFAOYSA-N 0 0 229.243 0.593 10 0 BCAERN CCN1C(CC)(CC)C(=O)CS1(=O)=O ZINC000725256640 538058351 /nfs/dbraw/zinc/05/83/51/538058351.db2.gz ZNQZBTXIVIGUCB-UHFFFAOYSA-N 0 0 219.306 0.780 10 0 BCAERN Cc1nc2ccccc2nc1C[C@@H](O)CO ZINC000022063033 180105286 /nfs/dbraw/zinc/10/52/86/180105286.db2.gz CCBIPYAGMOPMCW-SECBINFHSA-N 0 0 218.256 0.834 10 0 in-vitro BCAERN O=c1cccc(I)[nH]1 ZINC000036405361 350173584 /nfs/dbraw/zinc/17/35/84/350173584.db2.gz TXADHUCOCBXXQO-UHFFFAOYSA-N 0 0 220.997 0.980 10 0 BCAERN Cc1ncc(C(=O)N[C@@H](C)[C@@H](C)O)s1 ZINC000307116749 180132857 /nfs/dbraw/zinc/13/28/57/180132857.db2.gz PAJFGIGJMPDNPY-NTSWFWBYSA-N 0 0 214.290 0.951 10 0 BCAERN Cn1cncc1CCCN1CCO[C@H](CO)C1 ZINC000314896858 350176546 /nfs/dbraw/zinc/17/65/46/350176546.db2.gz MXJYLRVUQHKKPF-LBPRGKRZSA-N 0 0 239.319 0.046 10 0 BCAERN COc1nc(N2CCCC2)nc(OC)c1O ZINC000220590922 350177661 /nfs/dbraw/zinc/17/76/61/350177661.db2.gz HLKFOMVYLMESOY-UHFFFAOYSA-N 0 0 225.248 0.800 10 0 BCAERN Cc1ncc(CN2CCO[C@@H](CO)C2)s1 ZINC000086831609 180144078 /nfs/dbraw/zinc/14/40/78/180144078.db2.gz HDRZVQXKVWOWIW-SECBINFHSA-N 0 0 228.317 0.645 10 0 BCAERN Cc1nc2nnc(-c3ccncn3)c(C)n2n1 ZINC000072452393 180115898 /nfs/dbraw/zinc/11/58/98/180115898.db2.gz APWCSHNLQZQFOW-UHFFFAOYSA-N 0 0 227.231 0.593 10 0 BCAERN CO[C@@H](C)C(O)=CC(=O)[C@@H]1CCCO1 ZINC000725257265 538066053 /nfs/dbraw/zinc/06/60/53/538066053.db2.gz MUKOUVPHKJNRRF-XVKPBYJWSA-N 0 0 200.234 0.729 10 0 BCAERN Cc1nc(CN[C@@H]2CCCCNC2=O)c[nH]1 ZINC000054821811 180156151 /nfs/dbraw/zinc/15/61/51/180156151.db2.gz UFKHTNZLRQDAFW-SNVBAGLBSA-N 0 0 222.292 0.476 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCC[C@@H]1C(N)=O ZINC000038095029 180164056 /nfs/dbraw/zinc/16/40/56/180164056.db2.gz AUDZKJRCIBUSGQ-SNVBAGLBSA-N 0 0 248.286 0.062 10 0 BCAERN Cc1c(CCO)ncn1Cc1cnc(C)nc1N ZINC000031538498 180164112 /nfs/dbraw/zinc/16/41/12/180164112.db2.gz XDMJYDYAKPEKIU-UHFFFAOYSA-N 0 0 247.302 0.455 10 0 BCAERN CC[C@H](C)NC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000604805415 350188914 /nfs/dbraw/zinc/18/89/14/350188914.db2.gz MOLNWYLPTUUUAY-WDEREUQCSA-N 0 0 243.351 0.805 10 0 BCAERN Cc1nnc(CNCc2ccnc(C)n2)n1C ZINC000038037906 180190624 /nfs/dbraw/zinc/19/06/24/180190624.db2.gz ZVDHRGFPJQYZDE-UHFFFAOYSA-N 0 0 232.291 0.512 10 0 BCAERN Cn1nccc1-c1c(N)nnn1Cc1ccoc1 ZINC000725257925 538070098 /nfs/dbraw/zinc/07/00/98/538070098.db2.gz ZWOCSXKBYFGXCW-UHFFFAOYSA-N 0 0 244.258 0.902 10 0 BCAERN COC(OC)C(=O)C(C)=C(O)C1CC1 ZINC000083053892 538070384 /nfs/dbraw/zinc/07/03/84/538070384.db2.gz AQVDMULPOQSWSH-ZCFIWIBFSA-N 0 0 200.234 0.790 10 0 BCAERN Cc1nccc(OC2CC2)c1S(N)(=O)=O ZINC000095723481 180206882 /nfs/dbraw/zinc/20/68/82/180206882.db2.gz RPNGYDNOIYTZTJ-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Cc1n[nH]c(C(=O)NCc2ccnc(C)n2)c1N ZINC000050306394 180186863 /nfs/dbraw/zinc/18/68/63/180186863.db2.gz DYXRXALVBNDFHG-UHFFFAOYSA-N 0 0 246.274 0.329 10 0 BCAERN O=C(NCc1ccccc1)N1CC[C@@H](O)C1 ZINC000221975485 350228077 /nfs/dbraw/zinc/22/80/77/350228077.db2.gz WKUZFZYKANAJCT-LLVKDONJSA-N 0 0 220.272 0.963 10 0 BCAERN C[C@H](O)CN(C)c1ccnc(Cl)n1 ZINC000051850430 350228176 /nfs/dbraw/zinc/22/81/76/350228176.db2.gz VEVXZHHINRBFEF-LURJTMIESA-N 0 0 201.657 0.947 10 0 BCAERN C[C@@H](O)CN(C)c1ccnc(Cl)n1 ZINC000051850432 350228209 /nfs/dbraw/zinc/22/82/09/350228209.db2.gz VEVXZHHINRBFEF-ZCFIWIBFSA-N 0 0 201.657 0.947 10 0 BCAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CCOC[C@@H]1C ZINC000222008392 350228783 /nfs/dbraw/zinc/22/87/83/350228783.db2.gz PCMGLZRXYKSQFC-CIUDSAMLSA-N 0 0 201.266 0.816 10 0 BCAERN Cc1ncccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000097996792 180226839 /nfs/dbraw/zinc/22/68/39/180226839.db2.gz CJBYVUKBKNPNIR-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1nccn1-c1ccc(C(N)=O)cc1N ZINC000035331648 180229189 /nfs/dbraw/zinc/22/91/89/180229189.db2.gz LHJFGKZAJKGIDO-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN Cc1nccn1CC(=O)N1CC(O)(C2CC2)C1 ZINC000333977214 180231105 /nfs/dbraw/zinc/23/11/05/180231105.db2.gz YWPMRMVUVXUXFO-UHFFFAOYSA-N 0 0 235.287 0.175 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(N)=S ZINC000222375440 350238404 /nfs/dbraw/zinc/23/84/04/350238404.db2.gz DXXWHZKYUZCXIL-FSDSQADBSA-N 0 0 216.306 0.345 10 0 BCAERN COC(=O)[C@@H](N)Cn1cc(C(C)C)cn1 ZINC000108325040 538076058 /nfs/dbraw/zinc/07/60/58/538076058.db2.gz AOCQIGFKQCHRIP-VIFPVBQESA-N 0 0 211.265 0.507 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccncc1 ZINC000231834647 538076134 /nfs/dbraw/zinc/07/61/34/538076134.db2.gz UDJVYEURSSLXCY-UHFFFAOYSA-N 0 0 204.189 0.653 10 0 BCAERN Cc1nccn1CC[N@@H+](CC(=O)[O-])CC1CC1 ZINC000049331180 180252623 /nfs/dbraw/zinc/25/26/23/180252623.db2.gz IDVPWACFLAZWJN-UHFFFAOYSA-N 0 0 237.303 0.988 10 0 BCAERN Nc1nc2c(NC3CCOCC3)nccn2n1 ZINC000222924537 350255949 /nfs/dbraw/zinc/25/59/49/350255949.db2.gz PZMYFFYTIBTITA-UHFFFAOYSA-N 0 0 234.263 0.297 10 0 BCAERN Cc1ccc(C(=O)[O-])nc1CNCC[NH3+] ZINC000223705078 350284882 /nfs/dbraw/zinc/28/48/82/350284882.db2.gz WYXSNIUIHJHTQR-UHFFFAOYSA-N 0 0 209.249 0.137 10 0 BCAERN COCCC[NH2+]CC(F)(F)CC(=O)[O-] ZINC000725260480 538082395 /nfs/dbraw/zinc/08/23/95/538082395.db2.gz UIBPYCQXVBEOJP-UHFFFAOYSA-N 0 0 211.208 0.723 10 0 BCAERN C[C@@H]1CCC[C@H]([C@@](O)(C[NH3+])CC(=O)[O-])C1 ZINC000725260428 538082418 /nfs/dbraw/zinc/08/24/18/538082418.db2.gz ROWBYLOGGGXTHS-YWVKMMECSA-N 0 0 215.293 0.977 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc(Cl)nn1 ZINC000038102957 350308999 /nfs/dbraw/zinc/30/89/99/350308999.db2.gz SKFOKCBBGYBSKV-UHFFFAOYSA-N 0 0 229.667 0.631 10 0 BCAERN Cc1ncnn1I ZINC000039123498 180296105 /nfs/dbraw/zinc/29/61/05/180296105.db2.gz SZXITDDEIJUCQC-UHFFFAOYSA-N 0 0 208.990 0.785 10 0 BCAERN Cc1ncsc1C(=O)N[C@H](C)[C@@H](C)O ZINC000307117417 180304629 /nfs/dbraw/zinc/30/46/29/180304629.db2.gz PLQJEJZDAWMWEH-IYSWYEEDSA-N 0 0 214.290 0.951 10 0 BCAERN Cc1ncn(C2(CC(=O)[O-])C[NH2+]C2)c1C ZINC000225716370 350370896 /nfs/dbraw/zinc/37/08/96/350370896.db2.gz HJGAKLFHYSFGOH-UHFFFAOYSA-N 0 0 209.249 0.273 10 0 BCAERN Cc1nn(-c2ncnc3c2cnn3C)c(C)c1N ZINC000040516489 180332749 /nfs/dbraw/zinc/33/27/49/180332749.db2.gz FGVSXVRARZNJBR-UHFFFAOYSA-N 0 0 243.274 0.748 10 0 BCAERN COC(=O)C(=O)NC[C@@]12C[C@@H]1COC21CCC1 ZINC000725264325 538090826 /nfs/dbraw/zinc/09/08/26/538090826.db2.gz HPZNRNGDDCGTDA-KCJUWKMLSA-N 0 0 239.271 0.235 10 0 BCAERN Cc1nn(C)c(C)c1N[C@H]1CCS(=O)(=O)C1 ZINC000062961234 180345857 /nfs/dbraw/zinc/34/58/57/180345857.db2.gz JQBNLFNDZHOIPY-VIFPVBQESA-N 0 0 243.332 0.636 10 0 BCAERN Cc1nn(C)c(C)c1[C@@H](NC1CC1)C(N)=O ZINC000037946671 180347330 /nfs/dbraw/zinc/34/73/30/180347330.db2.gz SDKDPTQQWSOVRR-SNVBAGLBSA-N 0 0 222.292 0.315 10 0 BCAERN Cc1nn(C)c(N2CCCOCC2)c1N ZINC000061916889 180354725 /nfs/dbraw/zinc/35/47/25/180354725.db2.gz DMZFDLHWXSRNIR-UHFFFAOYSA-N 0 0 210.281 0.537 10 0 BCAERN Cc1nn(C)c(NC[C@@H]2COCCO2)c1N ZINC000038062637 180358347 /nfs/dbraw/zinc/35/83/47/180358347.db2.gz YSMWONRFFSBPBK-MRVPVSSYSA-N 0 0 226.280 0.138 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)C1=NNC(=O)CC1 ZINC000040415161 180341252 /nfs/dbraw/zinc/34/12/52/180341252.db2.gz HGFXOWVFIPDEFK-UHFFFAOYSA-N 0 0 249.274 0.241 10 0 BCAERN C[C@@H]1C[C@H]1NC(=O)[C@@](C)(N)C(F)(F)F ZINC000226688137 350447993 /nfs/dbraw/zinc/44/79/93/350447993.db2.gz ZJGIXNXUTPOPSQ-WYDQCIBASA-N 0 0 210.199 0.791 10 0 BCAERN Cc1nn(CC(=O)N(C)C2CC2)c(C)c1CO ZINC000049306504 180384086 /nfs/dbraw/zinc/38/40/86/180384086.db2.gz AGIRMEOBCFBLEP-UHFFFAOYSA-N 0 0 237.303 0.613 10 0 BCAERN O=C([C@H]1CCCCO1)N1CC[C@H](CCO)C1 ZINC000162945606 350481400 /nfs/dbraw/zinc/48/14/00/350481400.db2.gz LVWVXQBWLOPFRZ-GHMZBOCLSA-N 0 0 227.304 0.786 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](CCO)C2)O1 ZINC000162950555 350483196 /nfs/dbraw/zinc/48/31/96/350483196.db2.gz NDWUHCKGFFFUMN-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1nn(C[C@](C)([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588118 180391483 /nfs/dbraw/zinc/39/14/83/180391483.db2.gz OSLVYRVDEZUMJV-VIFPVBQESA-N 0 0 231.683 0.955 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@@H]1C[C@H]1C(=O)[O-])C2 ZINC000725265735 538093972 /nfs/dbraw/zinc/09/39/72/538093972.db2.gz YAMMGDRFUBUAKT-SQXHDICFSA-N 0 0 238.287 0.045 10 0 BCAERN O=C([O-])c1cccc(-c2cnnn2C2C[NH2+]C2)c1 ZINC000725266111 538094419 /nfs/dbraw/zinc/09/44/19/538094419.db2.gz NSBYYIHFKZOYCO-UHFFFAOYSA-N 0 0 244.254 0.788 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccc(N)cc2)C1 ZINC000616595003 350597661 /nfs/dbraw/zinc/59/76/61/350597661.db2.gz QQIBQZNOMOXIPT-JTQLQIEISA-N 0 0 235.287 0.763 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccnc2)CC1 ZINC000616595816 350611338 /nfs/dbraw/zinc/61/13/38/350611338.db2.gz VUADLUDQPZCXQF-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN Cc1nnccc1C(=O)NC[C@@H](O)C(C)(C)C ZINC000270004291 180452064 /nfs/dbraw/zinc/45/20/64/180452064.db2.gz XXGHEMRTDYWUFI-SNVBAGLBSA-N 0 0 237.303 0.922 10 0 BCAERN Cn1ccnc(N[C@@H]2CCC[C@@H](O)C2)c1=O ZINC000309502086 350615376 /nfs/dbraw/zinc/61/53/76/350615376.db2.gz LXZPISSIDJEDCD-RKDXNWHRSA-N 0 0 223.276 0.496 10 0 BCAERN C[C@H]1C(=O)NCCN1c1ccc(C=O)o1 ZINC000082475560 538097839 /nfs/dbraw/zinc/09/78/39/538097839.db2.gz JYGZKVXTKYHQCS-ZETCQYMHSA-N 0 0 208.217 0.417 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@H]2CNC(=O)C2)O1 ZINC000618577296 350659385 /nfs/dbraw/zinc/65/93/85/350659385.db2.gz SKDALDCKDDPTQH-BBBLOLIVSA-N 0 0 240.303 0.196 10 0 BCAERN CCOC(=O)c1nnc2[nH]cccc-2c1=O ZINC000096321403 350672176 /nfs/dbraw/zinc/67/21/76/350672176.db2.gz PMWNCNJKDDUOQB-UHFFFAOYSA-N 0 0 219.200 0.907 10 0 BCAERN CC[C@H]1CN(C)CCC[N@@H+]1CC(=O)[O-] ZINC000234067103 350689884 /nfs/dbraw/zinc/68/98/84/350689884.db2.gz PSHGAWNBISNVKS-VIFPVBQESA-N 0 0 200.282 0.487 10 0 BCAERN COC(=O)c1ccnc(N[C@@H]2CCCNC2=O)c1 ZINC000234658540 350701321 /nfs/dbraw/zinc/70/13/21/350701321.db2.gz RKZGQWRNLWQUKW-SECBINFHSA-N 0 0 249.270 0.559 10 0 BCAERN OCCN1CCCO[C@@H](c2ccncn2)C1 ZINC000616599721 350755278 /nfs/dbraw/zinc/75/52/78/350755278.db2.gz ZGDIUGPQJDJKOG-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN NS(=O)(=O)c1cnc(C(F)(F)F)s1 ZINC000236300703 350733325 /nfs/dbraw/zinc/73/33/25/350733325.db2.gz QQMHGPKNPJPNJO-UHFFFAOYSA-N 0 0 232.208 0.809 10 0 BCAERN CCc1nc(N)nc(NCC(F)F)n1 ZINC000306673204 350815130 /nfs/dbraw/zinc/81/51/30/350815130.db2.gz MXWQPGFNPWHQBF-UHFFFAOYSA-N 0 0 203.196 0.693 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)c1cnn(C)n1 ZINC000306673982 350820338 /nfs/dbraw/zinc/82/03/38/350820338.db2.gz PADOUKSOXKQYQG-CBAPKCEASA-N 0 0 209.249 0.813 10 0 BCAERN Cc1csc(=O)n1CCC(N)=S ZINC000034670491 350780598 /nfs/dbraw/zinc/78/05/98/350780598.db2.gz OYEQDROZBADARV-UHFFFAOYSA-N 0 0 202.304 0.894 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cnno1 ZINC000616609482 350802735 /nfs/dbraw/zinc/80/27/35/350802735.db2.gz CCOFDQBOKOJLBK-LURJTMIESA-N 0 0 217.250 0.166 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cn[nH]c1 ZINC000616610531 350806004 /nfs/dbraw/zinc/80/60/04/350806004.db2.gz SGFARGMDAHJHDK-QMMMGPOBSA-N 0 0 215.278 0.506 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cnoc1 ZINC000616610547 350806142 /nfs/dbraw/zinc/80/61/42/350806142.db2.gz SZFMLOAXURSWKD-QMMMGPOBSA-N 0 0 216.262 0.771 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1cocn1 ZINC000616610251 350808452 /nfs/dbraw/zinc/80/84/52/350808452.db2.gz VNLVNOSJXSHYJW-ZETCQYMHSA-N 0 0 217.250 0.015 10 0 BCAERN CSCC(=O)N1CC[C@@H]2C[C@]2(O)C1 ZINC000306683694 350840555 /nfs/dbraw/zinc/84/05/55/350840555.db2.gz WYRWRKQHQKZQOG-APPZFPTMSA-N 0 0 201.291 0.333 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cccnn1 ZINC000616615136 350845317 /nfs/dbraw/zinc/84/53/17/350845317.db2.gz GWYFKHFOHPQJSY-SECBINFHSA-N 0 0 242.304 0.207 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cccnn1 ZINC000616615161 350845673 /nfs/dbraw/zinc/84/56/73/350845673.db2.gz HIBMXFPYSBHYIT-SNVBAGLBSA-N 0 0 241.316 0.963 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247748430 350850593 /nfs/dbraw/zinc/85/05/93/350850593.db2.gz YNXBCCYLUGSSQW-IJLUTSLNSA-N 0 0 249.314 0.767 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cnco1 ZINC000616616019 350853387 /nfs/dbraw/zinc/85/33/87/350853387.db2.gz LJTYJMQOTMZJGQ-ZETCQYMHSA-N 0 0 231.277 0.405 10 0 BCAERN CSC(C)(C)[C@H](O)c1ncnn1C ZINC000306708805 350857255 /nfs/dbraw/zinc/85/72/55/350857255.db2.gz OJMNHQJRZBZNOL-ZCFIWIBFSA-N 0 0 201.295 0.990 10 0 BCAERN CSC(C)(C)[C@@H](O)c1ncnn1C ZINC000306708800 350857694 /nfs/dbraw/zinc/85/76/94/350857694.db2.gz OJMNHQJRZBZNOL-LURJTMIESA-N 0 0 201.295 0.990 10 0 BCAERN CC(=O)Cn1c(=O)cnc2c1CCCC2 ZINC000306732366 350902692 /nfs/dbraw/zinc/90/26/92/350902692.db2.gz RVNKYRGSTXBLTJ-UHFFFAOYSA-N 0 0 206.245 0.711 10 0 BCAERN Cc1ncc(C(=O)c2ncccn2)n1C ZINC000306733617 350903232 /nfs/dbraw/zinc/90/32/32/350903232.db2.gz TUUKLVWJOWEAMK-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[C@@H]1CCN[C@@H]2CCC[C@H]2S1(=O)=O ZINC000251797205 350904261 /nfs/dbraw/zinc/90/42/61/350904261.db2.gz XPTXWKZKFAVUIX-IWSPIJDZSA-N 0 0 203.307 0.704 10 0 BCAERN C[C@@H](C[N@@H+]1C[C@@H](C)NC[C@H]1C)C(=O)[O-] ZINC000251921169 350906662 /nfs/dbraw/zinc/90/66/62/350906662.db2.gz XZLCSEZIBCOPCV-DJLDLDEBSA-N 0 0 200.282 0.389 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ccno2)C1 ZINC000616619763 350928481 /nfs/dbraw/zinc/92/84/81/350928481.db2.gz JRQXKOMKPYGTKV-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN C[C@H]1NCN([C@H]2CSC2(C)C)C1=O ZINC000306741964 350931690 /nfs/dbraw/zinc/93/16/90/350931690.db2.gz FFJXKSAAKUJXHL-RQJHMYQMSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@H]1NCN([C@@H]2CSC2(C)C)C1=O ZINC000306741962 350931967 /nfs/dbraw/zinc/93/19/67/350931967.db2.gz FFJXKSAAKUJXHL-RNFRBKRXSA-N 0 0 200.307 0.658 10 0 BCAERN CN(Cc1nncn1C)c1nsnc1Cl ZINC000306719250 350880478 /nfs/dbraw/zinc/88/04/78/350880478.db2.gz KECLOTNWOVSNBZ-UHFFFAOYSA-N 0 0 244.711 0.956 10 0 BCAERN CCOC(=O)N1CCCCC[C@H]1C(N)=O ZINC000616620249 350938457 /nfs/dbraw/zinc/93/84/57/350938457.db2.gz DYTYHNQLJHZARD-QMMMGPOBSA-N 0 0 214.265 0.873 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C[C@@H]1CCSC1 ZINC000228632826 350885498 /nfs/dbraw/zinc/88/54/98/350885498.db2.gz SKHNPFJQPJKCSF-LURJTMIESA-N 0 0 246.719 0.943 10 0 BCAERN NS(=O)(=O)c1cnc2ccccc2n1 ZINC000052018180 350887393 /nfs/dbraw/zinc/88/73/93/350887393.db2.gz ZAZGSKFHIFQBFT-UHFFFAOYSA-N 0 0 209.230 0.277 10 0 BCAERN O[C@@H](CNc1ncns1)[C@H]1CCOC1 ZINC000306723876 350891058 /nfs/dbraw/zinc/89/10/58/350891058.db2.gz HRUSZJZZQQZLOL-BQBZGAKWSA-N 0 0 215.278 0.347 10 0 BCAERN CNC(=O)[C@@H](C)n1ccc(=O)[nH]c1=S ZINC000052313293 350979876 /nfs/dbraw/zinc/97/98/76/350979876.db2.gz BAJUBCNGQAWCGY-RXMQYKEDSA-N 0 0 213.262 0.213 10 0 BCAERN Cc1csc([C@H]2NC(=S)NC2=O)n1 ZINC000159733327 350989020 /nfs/dbraw/zinc/98/90/20/350989020.db2.gz MUBZLLYEFYAQCB-BYPYZUCNSA-N 0 0 213.287 0.908 10 0 BCAERN COC(=O)CNc1nccn2nccc12 ZINC000129105299 350989183 /nfs/dbraw/zinc/98/91/83/350989183.db2.gz AWKNHANDPUSFOH-UHFFFAOYSA-N 0 0 206.205 0.314 10 0 BCAERN O[C@@H]1CSC[C@@H]1Cc1cnns1 ZINC000306764135 350995521 /nfs/dbraw/zinc/99/55/21/350995521.db2.gz YXZIOVRSQYTMNH-CAHLUQPWSA-N 0 0 202.304 0.805 10 0 BCAERN CS(=O)(=O)N1CCC(c2c[nH]cn2)CC1 ZINC000616620694 350945007 /nfs/dbraw/zinc/94/50/07/350945007.db2.gz REOPETFLVYJHLI-UHFFFAOYSA-N 0 0 229.305 0.549 10 0 BCAERN CS(=O)(=O)CCc1cnc(N)s1 ZINC000159879636 351017017 /nfs/dbraw/zinc/01/70/17/351017017.db2.gz NXXAINSMRKEOOI-UHFFFAOYSA-N 0 0 206.292 0.312 10 0 BCAERN NC(=O)c1ccc(C(F)(F)F)c(=O)[nH]1 ZINC000306776903 351017992 /nfs/dbraw/zinc/01/79/92/351017992.db2.gz MNUQOPWSYRVNPG-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Cc1sc(C(=O)N[C@H](C)CO)cc1N ZINC000040303466 180557589 /nfs/dbraw/zinc/55/75/89/180557589.db2.gz QKUIKOIYEOLFDA-RXMQYKEDSA-N 0 0 214.290 0.749 10 0 BCAERN Nc1nn(S(=O)(=O)C(F)F)cc1Cl ZINC000306787532 351037999 /nfs/dbraw/zinc/03/79/99/351037999.db2.gz VZPRXMBZQXBBEB-UHFFFAOYSA-N 0 0 231.611 0.519 10 0 BCAERN O=C(c1nnc(Cl)s1)N1CCOC1 ZINC000306790007 351039443 /nfs/dbraw/zinc/03/94/43/351039443.db2.gz UTGFRRSKWUYWCI-UHFFFAOYSA-N 0 0 219.653 0.621 10 0 BCAERN Nc1nsc(NCc2csnn2)n1 ZINC000306794981 351042030 /nfs/dbraw/zinc/04/20/30/351042030.db2.gz IEVXQAFTUYRBRT-UHFFFAOYSA-N 0 0 214.279 0.584 10 0 BCAERN COC[C@H](C)C(=O)NC[C@](C)(O)CSC ZINC000151060166 351048138 /nfs/dbraw/zinc/04/81/38/351048138.db2.gz QUMLBLWRUOCJFC-WPRPVWTQSA-N 0 0 235.349 0.499 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000306808994 351062329 /nfs/dbraw/zinc/06/23/29/351062329.db2.gz QRKKJDRVJCZQIP-RZGXBDKHSA-N 0 0 217.334 0.761 10 0 BCAERN CC(=O)N1CCC[C@@H](c2cn[nH]n2)CC1 ZINC000616629588 351100739 /nfs/dbraw/zinc/10/07/39/351100739.db2.gz YJZZSNMKSHTLCZ-SECBINFHSA-N 0 0 208.265 0.921 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2cc[nH]n2)C1 ZINC000616629957 351101510 /nfs/dbraw/zinc/10/15/10/351101510.db2.gz WXDZBHJELSGQOP-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2cnoc2)C1 ZINC000616630805 351103758 /nfs/dbraw/zinc/10/37/58/351103758.db2.gz RIYNDFBPRPIHCE-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](C(F)F)C1 ZINC000616631282 351105114 /nfs/dbraw/zinc/10/51/14/351105114.db2.gz VTUUUUWUMQUJKK-ZCFIWIBFSA-N 0 0 228.264 0.557 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](n2ccnc2)C1 ZINC000616631481 351105251 /nfs/dbraw/zinc/10/52/51/351105251.db2.gz ZXZRLGSLSBCQDF-SNVBAGLBSA-N 0 0 243.332 0.870 10 0 BCAERN CCOC(=O)N1CCCC[C@H](C(N)=O)C1 ZINC000616627172 351107678 /nfs/dbraw/zinc/10/76/78/351107678.db2.gz CIOBGKQWAPVLFS-QMMMGPOBSA-N 0 0 214.265 0.730 10 0 BCAERN COC(=O)N1CCN[C@H](c2cccc(N)c2)C1 ZINC000616631922 351110037 /nfs/dbraw/zinc/11/00/37/351110037.db2.gz IREUFRYLIQZLIT-NSHDSACASA-N 0 0 235.287 0.982 10 0 BCAERN NS(=O)(=O)Cc1cccnc1Cl ZINC000052709335 351126239 /nfs/dbraw/zinc/12/62/39/351126239.db2.gz UOIYSVWBZSWOER-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ncco2)C1 ZINC000616632814 351113795 /nfs/dbraw/zinc/11/37/95/351113795.db2.gz QJYSSVCCTZNPJL-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCN[C@@H](OC(F)(F)F)C1 ZINC000616633303 351114291 /nfs/dbraw/zinc/11/42/91/351114291.db2.gz OVOALXLTEIIZBL-LURJTMIESA-N 0 0 242.197 0.911 10 0 BCAERN COC(=O)N1CCN[C@@H](OC(F)(F)F)C1 ZINC000616633110 351114400 /nfs/dbraw/zinc/11/44/00/351114400.db2.gz JLQCUYLXHMGVBT-YFKPBYRVSA-N 0 0 228.170 0.521 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ccncn2)C1 ZINC000616633122 351114414 /nfs/dbraw/zinc/11/44/14/351114414.db2.gz JYRLNSSJDXDMMN-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccccc2N)C1 ZINC000616633274 351114428 /nfs/dbraw/zinc/11/44/28/351114428.db2.gz OHIHWLDAPUTOAY-LLVKDONJSA-N 0 0 235.287 0.982 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cncnc2)C1 ZINC000616633394 351115208 /nfs/dbraw/zinc/11/52/08/351115208.db2.gz UOYCBWCRIAAGJS-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cccnn1 ZINC000616634194 351116986 /nfs/dbraw/zinc/11/69/86/351116986.db2.gz VMEYEWAXYIEVGY-SECBINFHSA-N 0 0 227.289 0.573 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccc(CO)c2)C1 ZINC000616635833 351121692 /nfs/dbraw/zinc/12/16/92/351121692.db2.gz UFLBKLUAOTYHQK-ZDUSSCGKSA-N 0 0 234.299 0.672 10 0 BCAERN OCCN1CCOC[C@@H]1c1cccc(CO)c1 ZINC000616636069 351122890 /nfs/dbraw/zinc/12/28/90/351122890.db2.gz AJUGHYMLWHJZRN-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN CCCS(=O)(=O)Nc1ncccc1N ZINC000129320661 351123771 /nfs/dbraw/zinc/12/37/71/351123771.db2.gz STMWCDTZIKQREL-UHFFFAOYSA-N 0 0 215.278 0.816 10 0 BCAERN CC(C)[S@](=O)N[C@@H]1CCCC[C@@H]1O ZINC000306812094 351081615 /nfs/dbraw/zinc/08/16/15/351081615.db2.gz YFCSQXVDSZISNK-ZDMBXUJBSA-N 0 0 205.323 0.952 10 0 BCAERN CC(C)[S@](=O)N[C@H]1CCCC[C@@H]1O ZINC000306812092 351081749 /nfs/dbraw/zinc/08/17/49/351081749.db2.gz YFCSQXVDSZISNK-RVBZMBCESA-N 0 0 205.323 0.952 10 0 BCAERN C[S@@](=O)N1CC[C@H](O)CC(C)(C)C1 ZINC000306820389 351086856 /nfs/dbraw/zinc/08/68/56/351086856.db2.gz DMBLPXWEZWUQKI-ISVAXAHUSA-N 0 0 205.323 0.763 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncc(C)c(C)n2)C1 ZINC000386534597 363009794 /nfs/dbraw/zinc/00/97/94/363009794.db2.gz HPJVMLPBCQKYNY-QWRGUYRKSA-N 0 0 237.303 0.679 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cocn1 ZINC000616636450 351125139 /nfs/dbraw/zinc/12/51/39/351125139.db2.gz ADCMXJXDJVOASC-VIFPVBQESA-N 0 0 225.248 0.777 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2cnco2)C1 ZINC000616628279 351097905 /nfs/dbraw/zinc/09/79/05/351097905.db2.gz DVBDBBTUESABNP-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ccno2)CC1 ZINC000616628882 351099285 /nfs/dbraw/zinc/09/92/85/351099285.db2.gz FULXYCFCWABRHU-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cc[nH]n2)CC1 ZINC000616628923 351099514 /nfs/dbraw/zinc/09/95/14/351099514.db2.gz NKKDUGTYVONBIB-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ccon2)CC1 ZINC000616629110 351100100 /nfs/dbraw/zinc/10/01/00/351100100.db2.gz QERPZGBYWUPBJF-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN CC(C)N1CCCCC[C@H]1S(N)(=O)=O ZINC000616629404 351100264 /nfs/dbraw/zinc/10/02/64/351100264.db2.gz ILXNGCYAGCPYMI-SECBINFHSA-N 0 0 220.338 0.885 10 0 BCAERN NC(=O)N1CCN[C@@H](c2cccc(CCO)c2)C1 ZINC000616655033 351191989 /nfs/dbraw/zinc/19/19/89/351191989.db2.gz RWTWWVSBISFTKK-GFCCVEGCSA-N 0 0 249.314 0.246 10 0 BCAERN OCCN1CCOC[C@@H]1c1ccc(CO)cc1 ZINC000616640460 351146197 /nfs/dbraw/zinc/14/61/97/351146197.db2.gz ZOZYZAOKURVRKF-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN Nc1cccc([C@@H]2COCCN2CCO)n1 ZINC000616639963 351146221 /nfs/dbraw/zinc/14/62/21/351146221.db2.gz AVBOBPCRJDTJDH-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1ncc[nH]1 ZINC000616640471 351146537 /nfs/dbraw/zinc/14/65/37/351146537.db2.gz SOAXWRRZJQYHQI-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN OC[C@]1(Cc2cnns2)CCCOC1 ZINC000306836284 351147114 /nfs/dbraw/zinc/14/71/14/351147114.db2.gz UFWBGYLXCNOPIK-SECBINFHSA-N 0 0 214.290 0.870 10 0 BCAERN NC(=O)c1ccccc1[C@H]1COCCN1C(N)=O ZINC000616640916 351147925 /nfs/dbraw/zinc/14/79/25/351147925.db2.gz CCHQQQAXXPZUCW-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1c[nH]cn1 ZINC000616641713 351151329 /nfs/dbraw/zinc/15/13/29/351151329.db2.gz MUVJOQTZKPVTHB-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1ncc[nH]1 ZINC000616642024 351152021 /nfs/dbraw/zinc/15/20/21/351152021.db2.gz SOAXWRRZJQYHQI-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1ccccn1 ZINC000616642258 351153788 /nfs/dbraw/zinc/15/37/88/351153788.db2.gz WMABZYIEEQDPFG-SNVBAGLBSA-N 0 0 242.300 0.415 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccncc1 ZINC000616642253 351154056 /nfs/dbraw/zinc/15/40/56/351154056.db2.gz WJGJXMMTHMABEJ-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN CCNC(=O)NCc1csc(=O)[nH]1 ZINC000231701333 351155256 /nfs/dbraw/zinc/15/52/56/351155256.db2.gz SGDYSCSTQYKTOQ-UHFFFAOYSA-N 0 0 201.251 0.256 10 0 BCAERN CCOC(=O)N1CCO[C@H](CCO)C1 ZINC000616643238 351157026 /nfs/dbraw/zinc/15/70/26/351157026.db2.gz HCHNNYIPUVNYPI-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cocn2)C1 ZINC000616643885 351159287 /nfs/dbraw/zinc/15/92/87/351159287.db2.gz FULKKIWQQHGRGZ-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccc(CO)c2)C1 ZINC000616644150 351161491 /nfs/dbraw/zinc/16/14/91/351161491.db2.gz QSIQELLCDREVSX-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](OC(F)(F)F)C1 ZINC000616644104 351161532 /nfs/dbraw/zinc/16/15/32/351161532.db2.gz NXRJQAONTUXBOM-RXMQYKEDSA-N 0 0 249.210 0.141 10 0 BCAERN COC(=O)[C@H]1COCCCN1C(C)C ZINC000616644612 351161576 /nfs/dbraw/zinc/16/15/76/351161576.db2.gz AKCBJTNCEGNGQF-SECBINFHSA-N 0 0 201.266 0.659 10 0 BCAERN CC(C)(C)N1CCO[C@@H](S(C)(=O)=O)C1 ZINC000616644507 351164284 /nfs/dbraw/zinc/16/42/84/351164284.db2.gz DEAQHSMFEPYSNB-QMMMGPOBSA-N 0 0 221.322 0.488 10 0 BCAERN OCCN1CCCOC[C@@H]1C(F)(F)F ZINC000616647366 351164807 /nfs/dbraw/zinc/16/48/07/351164807.db2.gz ZEIJWNNJJFHCMN-SSDOTTSWSA-N 0 0 213.199 0.632 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccnc2N)C1 ZINC000616644852 351166175 /nfs/dbraw/zinc/16/61/75/351166175.db2.gz CZTQATAYRVZFEK-MRVPVSSYSA-N 0 0 222.248 0.116 10 0 BCAERN OCCN1CCO[C@H](OC(F)(F)F)C1 ZINC000616645544 351168468 /nfs/dbraw/zinc/16/84/68/351168468.db2.gz DLURZOYAOBTLJF-ZCFIWIBFSA-N 0 0 215.171 0.173 10 0 BCAERN CCOC(=O)[C@H]1COCCCN1C(=O)OCC ZINC000616645960 351169791 /nfs/dbraw/zinc/16/97/91/351169791.db2.gz FZEINRZJIYZMKG-SECBINFHSA-N 0 0 245.275 0.797 10 0 BCAERN OCCN1CCCOC[C@H]1c1ccon1 ZINC000616646548 351171420 /nfs/dbraw/zinc/17/14/20/351171420.db2.gz YGHLKZXHUUYIKZ-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCO[C@H](c2cccnc2)C1 ZINC000616646729 351172410 /nfs/dbraw/zinc/17/24/10/351172410.db2.gz MPYRPCUHLFXYNO-NSHDSACASA-N 0 0 208.261 0.447 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1c1nc[nH]n1 ZINC000616650115 351173262 /nfs/dbraw/zinc/17/32/62/351173262.db2.gz XOMSRGPTKBYXCH-QMMMGPOBSA-N 0 0 240.263 0.725 10 0 BCAERN COC(=O)N1CCCOC[C@H]1CCO ZINC000616650145 351173301 /nfs/dbraw/zinc/17/33/01/351173301.db2.gz YNNSBKXTOZROLL-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN OCCN1CCCO[C@H](OC(F)(F)F)C1 ZINC000616650041 351173599 /nfs/dbraw/zinc/17/35/99/351173599.db2.gz QULFWDFMTXOKMP-SSDOTTSWSA-N 0 0 229.198 0.564 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cccc(N)n1 ZINC000616647992 351175412 /nfs/dbraw/zinc/17/54/12/351175412.db2.gz JDEFFLMTIBAYSN-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1c[nH]cn1 ZINC000616649290 351177686 /nfs/dbraw/zinc/17/76/86/351177686.db2.gz UHORIZBRCFQXFI-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1cnno1 ZINC000616649018 351177999 /nfs/dbraw/zinc/17/79/99/351177999.db2.gz JLXJOCISDBHDFG-ZETCQYMHSA-N 0 0 227.220 0.599 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1C(F)F ZINC000616649782 351180039 /nfs/dbraw/zinc/18/00/39/351180039.db2.gz YUGMHQQUJUILQU-LURJTMIESA-N 0 0 229.248 0.302 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cccnc1N ZINC000616649830 351180166 /nfs/dbraw/zinc/18/01/66/351180166.db2.gz ZRYLSPPRLRJEKA-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cccc(N)n1 ZINC000616649671 351180429 /nfs/dbraw/zinc/18/04/29/351180429.db2.gz WGUOBDGYSLOAGP-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2cc[nH]n2)C1 ZINC000616651250 351181821 /nfs/dbraw/zinc/18/18/21/351181821.db2.gz DHPFOYADNMTBEN-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CC(C)(C)OC(=O)N1CCCO[C@@H](C(N)=O)C1 ZINC000616651166 351181888 /nfs/dbraw/zinc/18/18/88/351181888.db2.gz KMGSSBWHKIXHFM-MRVPVSSYSA-N 0 0 244.291 0.498 10 0 BCAERN C[C@H](N)c1ncc([C@H](C)S(C)(=O)=O)o1 ZINC000167983735 351183903 /nfs/dbraw/zinc/18/39/03/351183903.db2.gz JCQYBWAYMRPOMI-WDSKDSINSA-N 0 0 218.278 0.800 10 0 BCAERN COC(=O)N1CCCO[C@H](c2cn[nH]n2)C1 ZINC000616652614 351186418 /nfs/dbraw/zinc/18/64/18/351186418.db2.gz SODVMDCPQXKBND-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](NC(C)=O)C1 ZINC000616651948 351189721 /nfs/dbraw/zinc/18/97/21/351189721.db2.gz LYLKBMSMBBVOTL-SECBINFHSA-N 0 0 230.264 0.327 10 0 BCAERN CC(C)(C)OC(=O)N1CCCO[C@@H](O)C1 ZINC000616652411 351190995 /nfs/dbraw/zinc/19/09/95/351190995.db2.gz XBMXYBRIMZDCDE-MRVPVSSYSA-N 0 0 217.265 0.962 10 0 BCAERN CN1CC[NH2+]C[C@@H]1c1ccccc1C(=O)[O-] ZINC000616637398 351133201 /nfs/dbraw/zinc/13/32/01/351133201.db2.gz LYZSSTDHSVHWJY-LLVKDONJSA-N 0 0 220.272 0.961 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ncc[nH]1 ZINC000616637527 351134100 /nfs/dbraw/zinc/13/41/00/351134100.db2.gz ORXATDCWLDPIEX-MRVPVSSYSA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cccnn1 ZINC000616638202 351138180 /nfs/dbraw/zinc/13/81/80/351138180.db2.gz FTHIZAIZDFWYEO-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN CC(=O)N1CCNC[C@@H]1c1cccc(N)n1 ZINC000616638891 351142510 /nfs/dbraw/zinc/14/25/10/351142510.db2.gz KBBIBMSUOBVPHO-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H](O)C1)N1CCOCC1 ZINC000231693114 351142864 /nfs/dbraw/zinc/14/28/64/351142864.db2.gz FYWQTIBYPMPPKV-WDEREUQCSA-N 0 0 242.319 0.579 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cccc(N)n1 ZINC000616639524 351143970 /nfs/dbraw/zinc/14/39/70/351143970.db2.gz OMSRTUTYWQXQQJ-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@@H]1c1ccccc1C(=O)[O-] ZINC000616639573 351143992 /nfs/dbraw/zinc/14/39/92/351143992.db2.gz RNDZTWLBQVCVKO-SNVBAGLBSA-N 0 0 249.270 0.410 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1cccc(N)n1 ZINC000616640074 351144830 /nfs/dbraw/zinc/14/48/30/351144830.db2.gz SHRQZGKFRVYBSS-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN Cc1ccccc1CCC(=O)N[C@@H]1CCNC1=O ZINC000213466812 363016440 /nfs/dbraw/zinc/01/64/40/363016440.db2.gz XPABHPTTYFYGSH-GFCCVEGCSA-N 0 0 246.310 0.932 10 0 BCAERN CO[C@@H]1Cc2ccccc2N(S(N)(=O)=O)C1 ZINC000616671030 351231686 /nfs/dbraw/zinc/23/16/86/351231686.db2.gz WNAZOPMVSPAWPB-SECBINFHSA-N 0 0 242.300 0.268 10 0 BCAERN CS(=O)(=O)N1CC[C@H](CO)c2ccccc21 ZINC000616674338 351238708 /nfs/dbraw/zinc/23/87/08/351238708.db2.gz CFVUTWBTVVDVSC-SECBINFHSA-N 0 0 241.312 0.932 10 0 BCAERN OCCN1C[C@H](c2nnc[nH]2)Cc2ccccc21 ZINC000616674218 351238777 /nfs/dbraw/zinc/23/87/77/351238777.db2.gz ZNHUXQKXLNXALX-LLVKDONJSA-N 0 0 244.298 0.943 10 0 BCAERN NS(=O)(=O)N1CC[C@H](CO)c2ccccc21 ZINC000616676094 351241054 /nfs/dbraw/zinc/24/10/54/351241054.db2.gz RPUXPKQHOSWBGE-MRVPVSSYSA-N 0 0 242.300 0.176 10 0 BCAERN CCOC(=O)N1CCO[C@@H](N(C)C)C1 ZINC000616676698 351241553 /nfs/dbraw/zinc/24/15/53/351241553.db2.gz HVIZENBKDIMCMJ-MRVPVSSYSA-N 0 0 202.254 0.363 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccon2)C1 ZINC000616677667 351244194 /nfs/dbraw/zinc/24/41/94/351244194.db2.gz OHSZHNZVXJIILD-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2ncc[nH]2)C1 ZINC000616677754 351244279 /nfs/dbraw/zinc/24/42/79/351244279.db2.gz VNYLQWZKTPQLAH-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN CN1CCO[C@@H](S(=O)(=O)c2ccccc2)C1 ZINC000616677741 351244604 /nfs/dbraw/zinc/24/46/04/351244604.db2.gz UQQHWTGOVOLKNW-NSHDSACASA-N 0 0 241.312 0.748 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2nc[nH]n2)C1 ZINC000616677738 351244635 /nfs/dbraw/zinc/24/46/35/351244635.db2.gz UOMUGWSSZOJJSS-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN CO[C@@H]1CNc2ccccc2N1CCO ZINC000616682660 351253522 /nfs/dbraw/zinc/25/35/22/351253522.db2.gz BDCUGWRLTFNBNM-LLVKDONJSA-N 0 0 208.261 0.883 10 0 BCAERN OCC[C@@H]1CNc2ccccc2N1CCO ZINC000616683331 351254215 /nfs/dbraw/zinc/25/42/15/351254215.db2.gz GCSOEFOTNFRTNV-SNVBAGLBSA-N 0 0 222.288 0.662 10 0 BCAERN CC(=O)[C@H]1CNc2ccccc2N1C(N)=O ZINC000616684796 351255748 /nfs/dbraw/zinc/25/57/48/351255748.db2.gz OOGLHQZYZYAQFD-SNVBAGLBSA-N 0 0 219.244 0.955 10 0 BCAERN COC(=O)[C@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616691116 351259129 /nfs/dbraw/zinc/25/91/29/351259129.db2.gz SQKOSHXCMQWSGX-VIFPVBQESA-N 0 0 234.255 0.917 10 0 BCAERN CO[C@H]1Cc2ccccc2N(S(N)(=O)=O)C1 ZINC000616691179 351259608 /nfs/dbraw/zinc/25/96/08/351259608.db2.gz WNAZOPMVSPAWPB-VIFPVBQESA-N 0 0 242.300 0.268 10 0 BCAERN Nc1nn(Cc2ccccc2)c(=O)s1 ZINC000306870627 351260398 /nfs/dbraw/zinc/26/03/98/351260398.db2.gz TYRPGHYOAQLPGK-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN CC(=O)Nc1cccc([C@@H]2C[NH2+]CCN2)c1 ZINC000616654150 351195593 /nfs/dbraw/zinc/19/55/93/351195593.db2.gz MWTKDKKHVVRRAW-LBPRGKRZSA-N 0 0 219.288 0.879 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ncco2)C1 ZINC000616654619 351196755 /nfs/dbraw/zinc/19/67/55/351196755.db2.gz JWJQGTMRZWHWPP-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ccno1 ZINC000616657003 351197475 /nfs/dbraw/zinc/19/74/75/351197475.db2.gz GLVIYBCFADPRJK-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN CC(C)(C)[N@@H+]1CCOCC[C@H]1C(=O)[O-] ZINC000616656840 351197510 /nfs/dbraw/zinc/19/75/10/351197510.db2.gz OOVCHNYLEYJHIA-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccon1 ZINC000616656949 351197528 /nfs/dbraw/zinc/19/75/28/351197528.db2.gz QJXUTPSDNWIIMV-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616657080 351198055 /nfs/dbraw/zinc/19/80/55/351198055.db2.gz KBPVSASHBSYVIF-MRVPVSSYSA-N 0 0 245.304 0.133 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1ccon1 ZINC000616657466 351198909 /nfs/dbraw/zinc/19/89/09/351198909.db2.gz CNSWEWNLXATMSX-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1C(F)F ZINC000616657620 351199021 /nfs/dbraw/zinc/19/90/21/351199021.db2.gz FZLXHBOBWYEUDX-LURJTMIESA-N 0 0 229.248 0.302 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cccc(N)n1 ZINC000616657596 351199082 /nfs/dbraw/zinc/19/90/82/351199082.db2.gz FODJCPGLNQVXFD-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1c[nH]cn1 ZINC000616657958 351199963 /nfs/dbraw/zinc/19/99/63/351199963.db2.gz OCKJZVYHUMLTGY-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ncco1 ZINC000616657776 351200115 /nfs/dbraw/zinc/20/01/15/351200115.db2.gz OGTVKHVRCKYEMB-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ncccn1 ZINC000616655811 351201824 /nfs/dbraw/zinc/20/18/24/351201824.db2.gz DEXQRUWMRMQJFC-JTQLQIEISA-N 0 0 221.260 0.787 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cnoc1 ZINC000616656461 351202558 /nfs/dbraw/zinc/20/25/58/351202558.db2.gz VTHGJJHGINPLPN-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cccnn1 ZINC000616656577 351203216 /nfs/dbraw/zinc/20/32/16/351203216.db2.gz FTDVFEJZMBSRBH-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1cnco1 ZINC000616658372 351203742 /nfs/dbraw/zinc/20/37/42/351203742.db2.gz SGKUVXCGHSAHSB-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CCOC(=O)[C@H]1CCOCCN1C(=O)OC ZINC000616658355 351204218 /nfs/dbraw/zinc/20/42/18/351204218.db2.gz JRJFTUXUDFNZDY-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN Cn1cnnc1[C@@H]1CCCCS1(=O)=O ZINC000168020387 351261255 /nfs/dbraw/zinc/26/12/55/351261255.db2.gz DJDICJPYEGAXAW-ZETCQYMHSA-N 0 0 215.278 0.455 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616659045 351206219 /nfs/dbraw/zinc/20/62/19/351206219.db2.gz YEMJOLIGCXTTJX-SECBINFHSA-N 0 0 210.237 0.115 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1nc[nH]n1 ZINC000616659529 351207305 /nfs/dbraw/zinc/20/73/05/351207305.db2.gz UGVNXXJAOWUAHS-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2c[nH]cn2)C1 ZINC000616660151 351209066 /nfs/dbraw/zinc/20/90/66/351209066.db2.gz SEVGEOXSYMUWFN-SECBINFHSA-N 0 0 239.275 0.982 10 0 BCAERN CC(C)(C)[N@@H+]1CCOC[C@H](C(=O)[O-])C1 ZINC000616661971 351210881 /nfs/dbraw/zinc/21/08/81/351210881.db2.gz WXNAMAPFOKDEIO-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN COC(=O)N1CCOC[C@@H](n2ccnc2)C1 ZINC000616661892 351211670 /nfs/dbraw/zinc/21/16/70/351211670.db2.gz UXACOSSUKNVBPA-VIFPVBQESA-N 0 0 225.248 0.523 10 0 BCAERN CCOC(=O)[C@@H]1COCCN(C(=O)OC)C1 ZINC000616661755 351212219 /nfs/dbraw/zinc/21/22/19/351212219.db2.gz RNVDHWTZQHPLIW-QMMMGPOBSA-N 0 0 231.248 0.264 10 0 BCAERN COC(=O)N1CCOC[C@@H](C(C)=O)C1 ZINC000616660566 351212525 /nfs/dbraw/zinc/21/25/25/351212525.db2.gz KGKFNYBAHRJAEC-QMMMGPOBSA-N 0 0 201.222 0.290 10 0 BCAERN NC(=O)[C@H]1CC[N@H+](Cc2ccccc2)CCO1 ZINC000616663030 351214583 /nfs/dbraw/zinc/21/45/83/351214583.db2.gz OYMCWRPKHUYGBV-GFCCVEGCSA-N 0 0 234.299 0.763 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2ncco2)C1 ZINC000616663105 351214647 /nfs/dbraw/zinc/21/46/47/351214647.db2.gz HKKVEQPROSJAMI-QMMMGPOBSA-N 0 0 246.288 0.050 10 0 BCAERN CCOC(=O)N1CCO[C@H](C(=O)OC)CC1 ZINC000616662997 351214906 /nfs/dbraw/zinc/21/49/06/351214906.db2.gz GMHSHBKMOATOPB-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ncccn2)C1 ZINC000616662237 351217734 /nfs/dbraw/zinc/21/77/34/351217734.db2.gz ZKYOHESVRKOGAT-VIFPVBQESA-N 0 0 237.259 0.659 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cc[nH]n2)C1 ZINC000616662794 351218752 /nfs/dbraw/zinc/21/87/52/351218752.db2.gz FMLNASISQLWRBE-SECBINFHSA-N 0 0 209.249 0.372 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cnoc2)C1 ZINC000616664445 351220179 /nfs/dbraw/zinc/22/01/79/351220179.db2.gz SRNQGHKUSMYJTI-QMMMGPOBSA-N 0 0 211.221 0.169 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cnoc2)C1 ZINC000616664806 351220697 /nfs/dbraw/zinc/22/06/97/351220697.db2.gz ZDAKSZWTTFHOKG-JTQLQIEISA-N 0 0 210.233 0.637 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cn[nH]c2)CC1 ZINC000616664917 351221875 /nfs/dbraw/zinc/22/18/75/351221875.db2.gz FTBQNMGEDSYPIS-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)[C@H]1CCc2ccccc2N1C(N)=O ZINC000616667490 351224158 /nfs/dbraw/zinc/22/41/58/351224158.db2.gz CENXPATVISPGSQ-SECBINFHSA-N 0 0 219.244 0.372 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccnnc2)CC1 ZINC000616666384 351226447 /nfs/dbraw/zinc/22/64/47/351226447.db2.gz QGNIVVXGGPDHPL-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cnco2)CC1 ZINC000616666768 351227455 /nfs/dbraw/zinc/22/74/55/351227455.db2.gz VJKGYPKHSKFCPW-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN CN1c2ccccc2CC[C@@H]1S(N)(=O)=O ZINC000616668837 351228034 /nfs/dbraw/zinc/22/80/34/351228034.db2.gz XVKRIZWBNLELIY-JTQLQIEISA-N 0 0 226.301 0.684 10 0 BCAERN CC[C@@H](C[NH3+])Nc1ncc(Cl)c(=O)[n-]1 ZINC000306885016 351291992 /nfs/dbraw/zinc/29/19/92/351291992.db2.gz QYPPPZCMHHUDJT-YFKPBYRVSA-N 0 0 216.672 0.985 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCNC(C)(C)C1 ZINC000306890128 351297921 /nfs/dbraw/zinc/29/79/21/351297921.db2.gz YLYMSQRFTYAHLF-MRVPVSSYSA-N 0 0 200.282 0.533 10 0 BCAERN CC(=O)NC1CN([C@H]2CCCC(=O)C2)C1 ZINC000306890378 351298254 /nfs/dbraw/zinc/29/82/54/351298254.db2.gz YWXQIXQQZRNQNE-JTQLQIEISA-N 0 0 210.277 0.318 10 0 BCAERN CC[N@@H+]1CC[C@@H](Nc2nc(N)ns2)C1 ZINC000306889727 351299967 /nfs/dbraw/zinc/29/99/67/351299967.db2.gz XUIDEOYNRVCOND-ZCFIWIBFSA-N 0 0 213.310 0.626 10 0 BCAERN CCC[S@](=O)N1CC[C@H](O)C1(C)C ZINC000306902390 351317907 /nfs/dbraw/zinc/31/79/07/351317907.db2.gz QEBDZKVTKZNVCH-SDBXPKJASA-N 0 0 205.323 0.905 10 0 BCAERN C[C@]1([C@H]2CCCC[NH2+]2)N[C@@H](C(=O)[O-])CS1 ZINC000306904618 351320273 /nfs/dbraw/zinc/32/02/73/351320273.db2.gz UQSKVQNQDXFROJ-MRTMQBJTSA-N 0 0 230.333 0.634 10 0 BCAERN Clc1n[nH]c(CCN2CCOCC2)n1 ZINC000306879248 351272759 /nfs/dbraw/zinc/27/27/59/351272759.db2.gz JHNLGPOJORYRPA-UHFFFAOYSA-N 0 0 216.672 0.333 10 0 BCAERN C[S@](=O)n1cc(Br)c(N)n1 ZINC000306970042 351386745 /nfs/dbraw/zinc/38/67/45/351386745.db2.gz QKNJAVMHDDYJKV-JTQLQIEISA-N 0 0 224.083 0.369 10 0 BCAERN C[C@@H]1C[C@@H](N[C@H]2CCSC2)C(=O)O1 ZINC000306926194 351342878 /nfs/dbraw/zinc/34/28/78/351342878.db2.gz PHXHRAYARUOPMU-GJMOJQLCSA-N 0 0 201.291 0.786 10 0 BCAERN CO[C@@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000122486712 363026682 /nfs/dbraw/zinc/02/66/82/363026682.db2.gz YYAUGWQYPUDTHP-YUMQZZPRSA-N 0 0 203.307 0.985 10 0 BCAERN NC(=O)Nc1n[nH]cc1Br ZINC000306931494 351356902 /nfs/dbraw/zinc/35/69/02/351356902.db2.gz BXUIXLSCWGTZFE-UHFFFAOYSA-N 0 0 205.015 0.663 10 0 BCAERN Cn1cncc1[C@@H](NN)c1ccsn1 ZINC000306933222 351359105 /nfs/dbraw/zinc/35/91/05/351359105.db2.gz FRYTVYGOAYBXHJ-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN CNC(=S)N1CCC[C@](F)(CO)C1 ZINC000306986839 351404302 /nfs/dbraw/zinc/40/43/02/351404302.db2.gz PKLQHJAGBQAHST-MRVPVSSYSA-N 0 0 206.286 0.287 10 0 BCAERN C[C@@H](NC(=O)N1CCCCC1)[C@H](C)O ZINC000307024669 351433460 /nfs/dbraw/zinc/43/34/60/351433460.db2.gz WLBUAYFHCKQZLL-BDAKNGLRSA-N 0 0 200.282 0.951 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)N1CCCCC1 ZINC000307024676 351434055 /nfs/dbraw/zinc/43/40/55/351434055.db2.gz WLBUAYFHCKQZLL-RKDXNWHRSA-N 0 0 200.282 0.951 10 0 BCAERN C[C@H](N)c1nnc(N=S(C)(C)=O)o1 ZINC000307027451 351435613 /nfs/dbraw/zinc/43/56/13/351435613.db2.gz CPGMHRGDPKGHKH-BYPYZUCNSA-N 0 0 204.255 0.448 10 0 BCAERN C[C@H](NC(=O)c1cc(N)n[nH]1)C(F)F ZINC000307051659 351453538 /nfs/dbraw/zinc/45/35/38/351453538.db2.gz SWTYCQIFGDUMHC-VKHMYHEASA-N 0 0 204.180 0.375 10 0 BCAERN CN[C@H](c1cscn1)c1ncnn1C ZINC000307061631 351459937 /nfs/dbraw/zinc/45/99/37/351459937.db2.gz MADHKVKQNLDEDM-SSDOTTSWSA-N 0 0 209.278 0.580 10 0 BCAERN Cn1ncnc1CC(=O)C1CC(F)(F)C1 ZINC000307006984 351415387 /nfs/dbraw/zinc/41/53/87/351415387.db2.gz GKHDHFJFZJKFQF-UHFFFAOYSA-N 0 0 215.203 0.972 10 0 BCAERN Nc1nc(N)nc(SC(F)(F)F)n1 ZINC000307006900 351415482 /nfs/dbraw/zinc/41/54/82/351415482.db2.gz GHPLKNPVGUPGEI-UHFFFAOYSA-N 0 0 211.172 0.648 10 0 BCAERN Cc1nnc([C@H](C)N2CCC(=O)C2=O)s1 ZINC000307011947 351419003 /nfs/dbraw/zinc/41/90/03/351419003.db2.gz KLSSXDNBTPLSGG-YFKPBYRVSA-N 0 0 225.273 0.709 10 0 BCAERN Cc1nnsc1[C@@H](N)c1ccn(C)n1 ZINC000232005944 351504179 /nfs/dbraw/zinc/50/41/79/351504179.db2.gz IOBLAFOVWIIFTA-ZETCQYMHSA-N 0 0 209.278 0.628 10 0 BCAERN CN(C1CCSCC1)S(N)(=O)=O ZINC000403492169 363042558 /nfs/dbraw/zinc/04/25/58/363042558.db2.gz BQZDLWHEZLAVRW-UHFFFAOYSA-N 0 0 210.324 0.017 10 0 BCAERN C[C@@H](NC(=S)NN)[C@H]1CCCCO1 ZINC000307090149 351472169 /nfs/dbraw/zinc/47/21/69/351472169.db2.gz VYUDDZUWYLCKAW-RNFRBKRXSA-N 0 0 203.311 0.282 10 0 BCAERN O=C([O-])[C@H]1CC[C@H]1[N@@H+]1CCC2(C1)OCCO2 ZINC000307085030 351474510 /nfs/dbraw/zinc/47/45/10/351474510.db2.gz JDJLPLYZSMHJBL-DTWKUNHWSA-N 0 0 227.260 0.298 10 0 BCAERN CS(=O)(=O)C1(Cn2cc[nH]c2=S)CC1 ZINC000307109260 351480538 /nfs/dbraw/zinc/48/05/38/351480538.db2.gz BHGIZDJICBIRKO-UHFFFAOYSA-N 0 0 232.330 0.749 10 0 BCAERN CC(C)[C@H]1CCCCN(S(N)(=O)=O)C1 ZINC000606286092 351484532 /nfs/dbraw/zinc/48/45/32/351484532.db2.gz MRVPNBHTVJNQOJ-VIFPVBQESA-N 0 0 220.338 0.948 10 0 BCAERN Cc1nnc(C(=O)[C@H]2OCC[C@@H]2C)n1C ZINC000307116906 351487800 /nfs/dbraw/zinc/48/78/00/351487800.db2.gz GEEWFEPMYXARLF-RCOVLWMOSA-N 0 0 209.249 0.731 10 0 BCAERN O[C@@H]1CON(Cc2csc(Cl)n2)C1 ZINC000307166426 351535119 /nfs/dbraw/zinc/53/51/19/351535119.db2.gz PBQSJZBIZLABMO-LURJTMIESA-N 0 0 220.681 0.905 10 0 BCAERN CNC(=O)C[N@H+]1[C@H](C)CSC[C@@H]1C ZINC000307211543 351611770 /nfs/dbraw/zinc/61/17/70/351611770.db2.gz SZBWQHBNUKGYKX-OCAPTIKFSA-N 0 0 202.323 0.558 10 0 BCAERN C[C@@H](O)c1cnc(CS(C)(=O)=O)s1 ZINC000054160669 351570605 /nfs/dbraw/zinc/57/06/05/351570605.db2.gz OUJONZILYXFYCN-RXMQYKEDSA-N 0 0 221.303 0.741 10 0 BCAERN NCC(F)(F)C(=O)Nc1nncs1 ZINC000307185049 351583462 /nfs/dbraw/zinc/58/34/62/351583462.db2.gz GWLQUZXVAYFYEF-UHFFFAOYSA-N 0 0 208.193 0.071 10 0 BCAERN OCc1csc(N2CCC[C@H](O)C2)n1 ZINC000307190741 351591389 /nfs/dbraw/zinc/59/13/89/351591389.db2.gz ZZQARACEXAASPC-QMMMGPOBSA-N 0 0 214.290 0.597 10 0 BCAERN Cc1nnsc1[C@H](N)c1cn(C)nn1 ZINC000307197673 351599954 /nfs/dbraw/zinc/59/99/54/351599954.db2.gz RVYRGEKHCABEFK-ZCFIWIBFSA-N 0 0 210.266 0.023 10 0 BCAERN Cn1ccc([C@H](NN)[C@H]2CCSC2)n1 ZINC000232052947 351605671 /nfs/dbraw/zinc/60/56/71/351605671.db2.gz XXDYDAGVHOBKQD-IONNQARKSA-N 0 0 212.322 0.678 10 0 BCAERN N=C(N)NC(=O)c1cnc2ccccc2n1 ZINC000606303483 351559401 /nfs/dbraw/zinc/55/94/01/351559401.db2.gz QFWKYFKSMHPKIY-UHFFFAOYSA-N 0 0 215.216 0.253 10 0 BCAERN Cn1c(N)nnc1S[C@@H]1CCC[C@@H]1O ZINC000042584175 180621087 /nfs/dbraw/zinc/62/10/87/180621087.db2.gz UCSFCQDFIDKEMR-NTSWFWBYSA-N 0 0 214.294 0.403 10 0 BCAERN C=C(Cl)C(=O)N1CC(=O)N[C@H](C)C1 ZINC000307235115 351707632 /nfs/dbraw/zinc/70/76/32/351707632.db2.gz DEAKVZHHVYSLRA-RXMQYKEDSA-N 0 0 202.641 0.086 10 0 BCAERN OCc1ncnn1CC1CC(F)(F)C1 ZINC000307234187 351702332 /nfs/dbraw/zinc/70/23/32/351702332.db2.gz FFMDGJHMACUQOR-UHFFFAOYSA-N 0 0 203.192 0.816 10 0 BCAERN C[C@@H](O)CN1CC[S@](=O)C(C)(C)CC1 ZINC000307225684 351666836 /nfs/dbraw/zinc/66/68/36/351666836.db2.gz DNKCTTSOLJSFLH-OTYXRUKQSA-N 0 0 219.350 0.600 10 0 BCAERN Cn1cc(CC(=O)N[C@H]2CCCC[C@H]2O)cn1 ZINC000152192807 180637433 /nfs/dbraw/zinc/63/74/33/180637433.db2.gz NOLMCKUJPMQIJY-WDEREUQCSA-N 0 0 237.303 0.382 10 0 BCAERN C[C@@H](NC(=O)C1CC(F)(F)C1)C(N)=S ZINC000307236556 351725004 /nfs/dbraw/zinc/72/50/04/351725004.db2.gz GEBBPAOLGPQURP-SCSAIBSYSA-N 0 0 222.260 0.823 10 0 BCAERN CN(C)C(=O)NCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250330314 363088171 /nfs/dbraw/zinc/08/81/71/363088171.db2.gz DKWVICHECHLZFO-ILWJIGKKSA-N 0 0 239.319 0.420 10 0 BCAERN C[C@@H](CC(C)(C)O)N1C[C@@H](O)CC1=O ZINC000307254140 351787930 /nfs/dbraw/zinc/78/79/30/351787930.db2.gz WYVSVJSRFMSULC-YUMQZZPRSA-N 0 0 201.266 0.129 10 0 BCAERN CCN1CC[C@](C(=O)[O-])([NH+]2CCCC2)C1 ZINC000307257899 351796037 /nfs/dbraw/zinc/79/60/37/351796037.db2.gz QGFGNWJPTPVLMM-NSHDSACASA-N 0 0 212.293 0.631 10 0 BCAERN Cn1nnc([C@@H](O)Cc2cccs2)n1 ZINC000307249728 351755557 /nfs/dbraw/zinc/75/55/57/351755557.db2.gz OUEXHADJEHVEOA-ZETCQYMHSA-N 0 0 210.262 0.548 10 0 BCAERN Cc1nc([C@@H](O)[C@@H]2COCCO2)cs1 ZINC000307251931 351772798 /nfs/dbraw/zinc/77/27/98/351772798.db2.gz RBTUOTXCVAZJAG-DTWKUNHWSA-N 0 0 215.274 0.900 10 0 BCAERN CC(=C1NC(=O)CS1)S(C)(=O)=O ZINC000307273738 351828578 /nfs/dbraw/zinc/82/85/78/351828578.db2.gz KJURDXMVSVGKFT-SCSAIBSYSA-N 0 0 207.276 0.954 10 0 BCAERN CC(C)(Br)C(=O)N[C@@H]1CNC(=O)C1 ZINC000229035861 351929555 /nfs/dbraw/zinc/92/95/55/351929555.db2.gz OALBZEYBSNHKLO-YFKPBYRVSA-N 0 0 249.108 0.165 10 0 BCAERN O=Cc1cc(=O)[nH]c(C2CCOCC2)n1 ZINC000307307183 351931966 /nfs/dbraw/zinc/93/19/66/351931966.db2.gz YVCHLHXJGDVBHA-UHFFFAOYSA-N 0 0 208.217 0.889 10 0 BCAERN CNC1=N[C@@H]([C@]2(C)CCCS2)C(=O)N1 ZINC000307306726 351933197 /nfs/dbraw/zinc/93/31/97/351933197.db2.gz YGRVKCBKLWMTDL-MUWHJKNJSA-N 0 0 213.306 0.346 10 0 BCAERN NC(=O)CNC(=O)c1scnc1Cl ZINC000307295406 351906786 /nfs/dbraw/zinc/90/67/86/351906786.db2.gz PUTLCGFMUDBFDS-UHFFFAOYSA-N 0 0 219.653 0.012 10 0 BCAERN Cc1ncc([C@@H](O)c2cnn(C)n2)s1 ZINC000307296392 351906813 /nfs/dbraw/zinc/90/68/13/351906813.db2.gz QSIDYDNLRBUWSO-QMMMGPOBSA-N 0 0 210.262 0.662 10 0 BCAERN CNS(=O)(=O)Cc1ccc2nonc2c1 ZINC000725269587 538101698 /nfs/dbraw/zinc/10/16/98/538101698.db2.gz APYZELJAGMTDKB-UHFFFAOYSA-N 0 0 227.245 0.272 10 0 BCAERN CC1(C)[C@@H](O)CCN1C1=NC(=O)CS1 ZINC000307309529 351954581 /nfs/dbraw/zinc/95/45/81/351954581.db2.gz PEGCZTXNDYKZQU-LURJTMIESA-N 0 0 214.290 0.461 10 0 BCAERN Cn1cc(NC[C@H]2CCOC2)ccc1=O ZINC000037785278 180660546 /nfs/dbraw/zinc/66/05/46/180660546.db2.gz AYOCEIYREGTTED-SECBINFHSA-N 0 0 208.261 0.834 10 0 BCAERN CC(=O)CCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337594947 187580948 /nfs/dbraw/zinc/58/09/48/187580948.db2.gz JPIGWZSKJVTTSV-BDAKNGLRSA-N 0 0 226.276 0.139 10 0 BCAERN Cn1cc2c(n1)nc(C(N)=O)nc2N1CCCC1 ZINC000065284350 180675346 /nfs/dbraw/zinc/67/53/46/180675346.db2.gz ATWYDHPPBCGPNB-UHFFFAOYSA-N 0 0 246.274 0.062 10 0 BCAERN Cn1ccc(=O)n(Cc2cc(F)ccc2N)c1=O ZINC000104296808 180682917 /nfs/dbraw/zinc/68/29/17/180682917.db2.gz NWCVGNSQBFTJRN-UHFFFAOYSA-N 0 0 249.245 0.317 10 0 BCAERN FC(F)(F)c1noc([C@H]2COCCN2)n1 ZINC000083040324 187605406 /nfs/dbraw/zinc/60/54/06/187605406.db2.gz QKMPEBLCAHVSPD-SCSAIBSYSA-N 0 0 223.154 0.749 10 0 BCAERN CC(C)(Nc1ccnc(Cl)n1)C(N)=O ZINC000051850292 187610509 /nfs/dbraw/zinc/61/05/09/187610509.db2.gz XDBOOXIBYZREKN-UHFFFAOYSA-N 0 0 214.656 0.806 10 0 BCAERN CCCCS(=O)(=O)NCc1cccc(N)n1 ZINC000725270000 538102067 /nfs/dbraw/zinc/10/20/67/538102067.db2.gz BITOXIUCHZZYEK-UHFFFAOYSA-N 0 0 243.332 0.883 10 0 BCAERN COC1CC(C(=O)N2C[C@@H](OC)C[C@H]2CO)C1 ZINC000627020258 363117299 /nfs/dbraw/zinc/11/72/99/363117299.db2.gz DNYBCGWYZSQFLT-YIYTYNFBSA-N 0 0 243.303 0.020 10 0 BCAERN COc1ccc(C[C@](C)([NH3+])c2nnn[n-]2)cc1 ZINC000071169970 187614902 /nfs/dbraw/zinc/61/49/02/187614902.db2.gz ONASVTSOBMQTPO-NSHDSACASA-N 0 0 233.275 0.625 10 0 BCAERN CC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC1=O ZINC000204071552 363108591 /nfs/dbraw/zinc/10/85/91/363108591.db2.gz LLSKZGUHVWJKMX-QMMMGPOBSA-N 0 0 242.275 0.311 10 0 BCAERN CN(CC(C)(C)C[NH+](C)C)C(=O)CCC(=O)[O-] ZINC000725270519 538102349 /nfs/dbraw/zinc/10/23/49/538102349.db2.gz LITWBVMPPRMOQS-UHFFFAOYSA-N 0 0 244.335 0.897 10 0 BCAERN Cc1ncc(C(=O)[O-])c(N[C@H](C)CO)n1 ZINC000300918362 363120201 /nfs/dbraw/zinc/12/02/01/363120201.db2.gz PKRLSGUVXLBSKF-RXMQYKEDSA-N 0 0 211.221 0.276 10 0 BCAERN Cc1cc(O)ccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000097988521 187630076 /nfs/dbraw/zinc/63/00/76/187630076.db2.gz UGMDKONRQIWJFG-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN CC(C)S(=O)(=O)NCc1cccc(N)n1 ZINC000725270621 538102422 /nfs/dbraw/zinc/10/24/22/538102422.db2.gz NUEPDXNJXCRFER-UHFFFAOYSA-N 0 0 229.305 0.492 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC1CCC(OC)CC1 ZINC000638444576 352250379 /nfs/dbraw/zinc/25/03/79/352250379.db2.gz HFSXIXAUYNYOIE-XNWIYYODSA-N 0 0 214.309 0.668 10 0 BCAERN O=C(OCCO)c1ccc(O)c(F)c1 ZINC000019881162 187658918 /nfs/dbraw/zinc/65/89/18/187658918.db2.gz HDUNHUQYWTZEBW-UHFFFAOYSA-N 0 0 200.165 0.680 10 0 BCAERN COC(=O)CN[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 ZINC000725270845 538102746 /nfs/dbraw/zinc/10/27/46/538102746.db2.gz FQUYYODQOCTOMV-SPFNVWMYSA-N 0 0 225.288 0.707 10 0 BCAERN Cc1nc(N)nc(C)c1C(=O)N[C@H]1C[C@@H]1C ZINC000309247427 187652450 /nfs/dbraw/zinc/65/24/50/187652450.db2.gz CVHZGLRLMNRUJE-XNCJUZBTSA-N 0 0 220.276 0.814 10 0 BCAERN C[C@@H](CO)S(=O)(=O)c1cccc(F)c1 ZINC000307360586 352352307 /nfs/dbraw/zinc/35/23/07/352352307.db2.gz DZEKCKYGUPHENG-ZETCQYMHSA-N 0 0 218.249 0.980 10 0 BCAERN CC1(C)OC(=O)C[C@H]2[C@@H]1C[NH2+][C@@H]2C(=O)[O-] ZINC000027417207 187666415 /nfs/dbraw/zinc/66/64/15/187666415.db2.gz GPHFPCZKKXKXCJ-HAFWLYHUSA-N 0 0 213.233 0.001 10 0 BCAERN OCc1ccnc(N2C[C@@H]3CC[C@@H](O)C[C@@H]3C2)n1 ZINC000425287473 191176801 /nfs/dbraw/zinc/17/68/01/191176801.db2.gz RYLJDHCSDOETBG-HOSYDEDBSA-N 0 0 249.314 0.566 10 0 BCAERN CCNS(=O)(=O)c1ccc(OC)c(O)c1 ZINC000725270800 538102851 /nfs/dbraw/zinc/10/28/51/538102851.db2.gz UBBTXAVHBKKTHQ-UHFFFAOYSA-N 0 0 231.273 0.699 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NCC[C@H]1CC=CCC1 ZINC000638602738 352438291 /nfs/dbraw/zinc/43/82/91/352438291.db2.gz YKDCIJVXLKNGNL-VHSXEESVSA-N 0 0 239.319 0.052 10 0 BCAERN CN1c2cc(S(N)(=O)=O)ccc2COC1=O ZINC000604941657 352408214 /nfs/dbraw/zinc/40/82/14/352408214.db2.gz ZLGFSPKOSGVFAD-UHFFFAOYSA-N 0 0 242.256 0.420 10 0 BCAERN O=c1ccnc(S[C@H]2COC[C@H]2O)[nH]1 ZINC000307371933 352470487 /nfs/dbraw/zinc/47/04/87/352470487.db2.gz QMXMDKFPVANHPW-RITPCOANSA-N 0 0 214.246 0.034 10 0 BCAERN NC(=O)[C@H](N)c1cccc(O)c1Cl ZINC000307380173 352477346 /nfs/dbraw/zinc/47/73/46/352477346.db2.gz FGWGQWKJDNSDBQ-SSDOTTSWSA-N 0 0 200.625 0.531 10 0 BCAERN C[C@H](C[S@@](C)=O)N1CCCNC1=O ZINC000229099639 352547239 /nfs/dbraw/zinc/54/72/39/352547239.db2.gz NHHWLMQYZDUJMF-FUXBKTLASA-N 0 0 204.295 0.169 10 0 BCAERN O=C([O-])c1cc2n(n1)CCCC[C@H]2[NH2+]CCO ZINC000725273088 538104329 /nfs/dbraw/zinc/10/43/29/538104329.db2.gz QXGQOUJDYSGQEQ-MRVPVSSYSA-N 0 0 239.275 0.388 10 0 BCAERN CNS(=O)(=O)c1ccc(OC)nc1OC ZINC000725272418 538104225 /nfs/dbraw/zinc/10/42/25/538104225.db2.gz PZKUTBHNODGYST-UHFFFAOYSA-N 0 0 232.261 0.007 10 0 BCAERN NN[C@@H]([C@@H]1CCOC1)C1CCOCC1 ZINC000229118568 352587594 /nfs/dbraw/zinc/58/75/94/352587594.db2.gz YUWTUIGWJQMIRU-NXEZZACHSA-N 0 0 200.282 0.281 10 0 BCAERN CN(C)NCc1nc(Br)c[nH]1 ZINC000307411533 352589359 /nfs/dbraw/zinc/58/93/59/352589359.db2.gz HNXBMPZKZKKZLU-UHFFFAOYSA-N 0 0 219.086 0.738 10 0 BCAERN CC1(C)OCC[C@H]1N1C(=S)N=NC1N ZINC000307412620 352589447 /nfs/dbraw/zinc/58/94/47/352589447.db2.gz KZEGGBLVNVNWAS-RXMQYKEDSA-N 0 0 214.294 0.889 10 0 BCAERN NS(=O)(=O)N1C2CCCC1CCC2 ZINC000307420486 352590647 /nfs/dbraw/zinc/59/06/47/352590647.db2.gz MCCLQPFYIMWYJF-UHFFFAOYSA-N 0 0 204.295 0.597 10 0 BCAERN CC1(C)COC[C@]12NC(=S)NC2=O ZINC000307435557 352595081 /nfs/dbraw/zinc/59/50/81/352595081.db2.gz OBRANTOMMBTDQD-MRVPVSSYSA-N 0 0 200.263 0.197 10 0 BCAERN CCCN1CCN(C2=NC(=O)CS2)CC1 ZINC000307437192 352596245 /nfs/dbraw/zinc/59/62/45/352596245.db2.gz LVMPIXAVRUPDIV-UHFFFAOYSA-N 0 0 227.333 0.643 10 0 BCAERN CC(C)=CC(=O)N[C@H]1CCS(=O)(=O)[C@@H]1C ZINC000307475427 352618750 /nfs/dbraw/zinc/61/87/50/352618750.db2.gz UALWKSLNJICMMM-BDAKNGLRSA-N 0 0 231.317 0.644 10 0 BCAERN CCC[C@@H](C)C(=O)NCC1(F)CNC1 ZINC000725272783 538104417 /nfs/dbraw/zinc/10/44/17/538104417.db2.gz MPVIXZCDSALPID-MRVPVSSYSA-N 0 0 202.273 0.850 10 0 BCAERN CNC(=O)CNc1ncc(Cl)s1 ZINC000307441622 352599416 /nfs/dbraw/zinc/59/94/16/352599416.db2.gz NLXVWNLYCJOFSH-UHFFFAOYSA-N 0 0 205.670 0.954 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)[C@@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000111270732 352599428 /nfs/dbraw/zinc/59/94/28/352599428.db2.gz OPRFKXJZOCGBDY-JLIMGVALSA-N 0 0 242.319 0.457 10 0 BCAERN O=S1(=O)CC[C@H](Nc2cnns2)C1 ZINC000232292578 352606378 /nfs/dbraw/zinc/60/63/78/352606378.db2.gz JUXWEPWZKWXOGT-YFKPBYRVSA-N 0 0 219.291 0.137 10 0 BCAERN O=C1N[C@@H]2COC[C@@H]2C(=O)N1Cc1ccccc1 ZINC000232305239 352611339 /nfs/dbraw/zinc/61/13/39/352611339.db2.gz CNNVAKBXJGTZOF-WDEREUQCSA-N 0 0 246.266 0.753 10 0 BCAERN CC1(C)CC[C@H]1NC(=O)CC(N)=S ZINC000307463617 352611790 /nfs/dbraw/zinc/61/17/90/352611790.db2.gz CBTJGEHKALWNDW-ZCFIWIBFSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@@]1(C(=O)[O-])CC[N@@H+](C2CSC2)C1 ZINC000307471854 352613646 /nfs/dbraw/zinc/61/36/46/352613646.db2.gz SISQKGRDEYPZHY-SECBINFHSA-N 0 0 201.291 0.898 10 0 BCAERN CS[C@H]1CCCC[C@@H]1NC(=S)NN ZINC000300393168 352562146 /nfs/dbraw/zinc/56/21/46/352562146.db2.gz WKRKFKUCEXXBNQ-BQBZGAKWSA-N 0 0 219.379 0.998 10 0 BCAERN CNC(=O)[C@@]1(C)CC[N@@H+]([C@H](C)C(C)=O)C1 ZINC000300400311 352562792 /nfs/dbraw/zinc/56/27/92/352562792.db2.gz WEVZURSWCQHZRE-KCJUWKMLSA-N 0 0 212.293 0.422 10 0 BCAERN O[C@@]1(C(F)(F)F)CCN(C[C@@H]2CO2)C1 ZINC000307467510 352616615 /nfs/dbraw/zinc/61/66/15/352616615.db2.gz LFHJYZABMZTNIN-RQJHMYQMSA-N 0 0 211.183 0.384 10 0 BCAERN Cn1ncc(CC(=O)[C@@H]2CSCCS2)n1 ZINC000307400220 352572695 /nfs/dbraw/zinc/57/26/95/352572695.db2.gz ZNWDUZBUQYIGRB-VIFPVBQESA-N 0 0 243.357 0.775 10 0 BCAERN NC(=O)CNc1cc(Cl)nc(Cl)n1 ZINC000307397411 352574014 /nfs/dbraw/zinc/57/40/14/352574014.db2.gz VQRCWFMGCOXKCF-UHFFFAOYSA-N 0 0 221.047 0.681 10 0 BCAERN CS[C@H]1CCN(c2nnc(N)o2)C1 ZINC000307404296 352579796 /nfs/dbraw/zinc/57/97/96/352579796.db2.gz CHSMPNKXOJATQE-YFKPBYRVSA-N 0 0 200.267 0.594 10 0 BCAERN C[S@](=O)CCNc1cnnc(Cl)c1 ZINC000229119759 352583826 /nfs/dbraw/zinc/58/38/26/352583826.db2.gz YFBRLNNQDQVWBZ-ZDUSSCGKSA-N 0 0 219.697 0.920 10 0 BCAERN COc1c(Cl)ncnc1N1CC(OC)C1 ZINC000307541258 352644882 /nfs/dbraw/zinc/64/48/82/352644882.db2.gz XLSKKFLSRNBLOU-UHFFFAOYSA-N 0 0 229.667 0.974 10 0 BCAERN O=C1CC[C@@H](N2CCC[S@](=O)CC2)C1 ZINC000307542517 352645826 /nfs/dbraw/zinc/64/58/26/352645826.db2.gz QFYJTRKQAOCRFH-OTYXRUKQSA-N 0 0 215.318 0.562 10 0 BCAERN O=C(NC1CCC1)N1CCC2(C1)OCCO2 ZINC000307588044 352662053 /nfs/dbraw/zinc/66/20/53/352662053.db2.gz WBEUZYQAZQDENW-UHFFFAOYSA-N 0 0 226.276 0.697 10 0 BCAERN CCNC(=S)N[C@@H]1CCC[C@H](O)C1 ZINC000307600658 352666447 /nfs/dbraw/zinc/66/64/47/352666447.db2.gz RFNHHSGCVAVQDV-SFYZADRCSA-N 0 0 202.323 0.774 10 0 BCAERN CCC1(O)CN(C2=NC(=O)CS2)C1 ZINC000307600305 352666555 /nfs/dbraw/zinc/66/65/55/352666555.db2.gz SGVPBJPQLHGYMR-UHFFFAOYSA-N 0 0 200.263 0.810 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1cccc(Cl)c1F ZINC000229247511 352669973 /nfs/dbraw/zinc/66/99/73/352669973.db2.gz NNPHWHVOLVNXOO-JGVFFNPUSA-N 0 0 233.626 0.924 10 0 BCAERN O=C(C1=CC(=S)CS1)N1CC(O)C1 ZINC000307491276 352624056 /nfs/dbraw/zinc/62/40/56/352624056.db2.gz YFTFOVAIIYZROE-UHFFFAOYSA-N 0 0 215.299 0.854 10 0 BCAERN CCOC(=O)C[C@@H](O)C[N@@H+]1CC[C@@H](CCO)C1 ZINC000229188024 352632741 /nfs/dbraw/zinc/63/27/41/352632741.db2.gz RPUVCQUPNCWPPU-WDEREUQCSA-N 0 0 245.319 0.005 10 0 BCAERN C[C@@]1(C(=O)N2CCCC(=O)C2)CCCO1 ZINC000133874608 352632828 /nfs/dbraw/zinc/63/28/28/352632828.db2.gz YYVRIMDQFWKIBD-NSHDSACASA-N 0 0 211.261 0.747 10 0 BCAERN NC(=O)CONCCCOCc1ccccc1 ZINC000307516333 352633011 /nfs/dbraw/zinc/63/30/11/352633011.db2.gz GHRCSBXBEDSCTD-UHFFFAOYSA-N 0 0 238.287 0.600 10 0 BCAERN O=C([C@H]1CCCCO1)N1CCCC(=O)C1 ZINC000133876311 352633494 /nfs/dbraw/zinc/63/34/94/352633494.db2.gz VYTNLAWXTDYJHT-SNVBAGLBSA-N 0 0 211.261 0.747 10 0 BCAERN CS[C@@H]1CCCN(S(N)(=O)=O)C1 ZINC000307629540 352711759 /nfs/dbraw/zinc/71/17/59/352711759.db2.gz NFJULJZEBIJZNX-ZCFIWIBFSA-N 0 0 210.324 0.017 10 0 BCAERN CNC(=O)[C@@H]1CSC(C)(C)N1C=O ZINC000307631571 352722965 /nfs/dbraw/zinc/72/29/65/352722965.db2.gz PBHPMZCXGSYDOI-LURJTMIESA-N 0 0 202.279 0.042 10 0 BCAERN C[C@@H]1[C@@H](NC(=O)C2CC2)CCS1(=O)=O ZINC000307635237 352725312 /nfs/dbraw/zinc/72/53/12/352725312.db2.gz RCVIHYKGUMKRLN-SVRRBLITSA-N 0 0 217.290 0.088 10 0 BCAERN Cc1cn(C2CS(=O)(=O)C2)c(=S)[nH]1 ZINC000307650131 352740496 /nfs/dbraw/zinc/74/04/96/352740496.db2.gz JTSBEGZLRSEXCY-UHFFFAOYSA-N 0 0 218.303 0.450 10 0 BCAERN CC[C@@H](O)C(=O)Nc1cc(Cl)[nH]n1 ZINC000307675582 352753788 /nfs/dbraw/zinc/75/37/88/352753788.db2.gz FUVRBRULDLNCFC-SCSAIBSYSA-N 0 0 203.629 0.773 10 0 BCAERN CC(C)[C@H](C)NC(=O)NCC1(F)CNC1 ZINC000725273397 538105133 /nfs/dbraw/zinc/10/51/33/538105133.db2.gz YSUHJCUJDXWEAQ-QMMMGPOBSA-N 0 0 217.288 0.642 10 0 BCAERN Cn1ncc(Br)c1[C@H]1CC(=O)N1 ZINC000307679549 352756526 /nfs/dbraw/zinc/75/65/26/352756526.db2.gz MRXQFEIRYFGUBF-RXMQYKEDSA-N 0 0 230.065 0.744 10 0 BCAERN Cn1cnnc1CNC(=O)c1cccc(N)c1 ZINC000038008103 180793880 /nfs/dbraw/zinc/79/38/80/180793880.db2.gz RRMRWLALKBJINE-UHFFFAOYSA-N 0 0 231.259 0.327 10 0 BCAERN Cn1cnnc1CNc1cccc(F)n1 ZINC000050421940 180795223 /nfs/dbraw/zinc/79/52/23/180795223.db2.gz CFASFLZREHNRTG-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN CONC(=O)c1cc(Cl)[nH]c(=O)c1 ZINC000307689039 352924715 /nfs/dbraw/zinc/92/47/15/352924715.db2.gz MSDFVOFUCHSXJP-UHFFFAOYSA-N 0 0 202.597 0.732 10 0 BCAERN COCc1cc2n[nH]c(=O)n2c(NC2CC2)n1 ZINC000057345991 187911389 /nfs/dbraw/zinc/91/13/89/187911389.db2.gz MEFJAZWYLPSAJR-UHFFFAOYSA-N 0 0 235.247 0.138 10 0 BCAERN CCNS(=O)(=O)c1c(C)ccnc1C ZINC000306156858 352985271 /nfs/dbraw/zinc/98/52/71/352985271.db2.gz CRTPADMHVSQDAU-UHFFFAOYSA-N 0 0 214.290 0.997 10 0 BCAERN C[C@@H]1CN(C(=O)CCCCO)C[C@@H](C)O1 ZINC000092173267 538106448 /nfs/dbraw/zinc/10/64/48/538106448.db2.gz JZSPZKPQZKVFRK-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN C[N@@H+]1CC[C@@H](Oc2nc[n-]c(=O)c2Cl)C1 ZINC000307697710 352955596 /nfs/dbraw/zinc/95/55/96/352955596.db2.gz MDZJTNGUGHXBEA-ZCFIWIBFSA-N 0 0 229.667 0.919 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)C2([NH3+])CC2)CS1 ZINC000307693089 352962238 /nfs/dbraw/zinc/96/22/38/352962238.db2.gz VLZFTHZFXZORLL-RNFRBKRXSA-N 0 0 200.307 0.488 10 0 BCAERN Cc1nnc(N[C@@H]2CCCNC2=O)nc1C ZINC000164491054 353019152 /nfs/dbraw/zinc/01/91/52/353019152.db2.gz HKPNOECTSBYHDP-MRVPVSSYSA-N 0 0 221.264 0.179 10 0 BCAERN CSC(C)(C)[C@@H](N)c1nnn(C)n1 ZINC000306558935 353025299 /nfs/dbraw/zinc/02/52/99/353025299.db2.gz KYWJMVDOXWCLOW-YFKPBYRVSA-N 0 0 201.299 0.352 10 0 BCAERN O[C@@H](c1ccns1)[C@H]1COCCO1 ZINC000306572589 353026221 /nfs/dbraw/zinc/02/62/21/353026221.db2.gz HPLUGJUBZDRKPY-HTRCEHHLSA-N 0 0 201.247 0.592 10 0 BCAERN C[NH+](C)C1CN(c2nc(C(=O)[O-])co2)C1 ZINC000306586871 353027780 /nfs/dbraw/zinc/02/77/80/353027780.db2.gz UKMVHKGTXYVWMV-UHFFFAOYSA-N 0 0 211.221 0.123 10 0 BCAERN COC1(C)CN(S(=O)(=O)C(F)F)C1 ZINC000306621287 353029824 /nfs/dbraw/zinc/02/98/24/353029824.db2.gz ZGFRNKYAZYXNQL-UHFFFAOYSA-N 0 0 215.221 0.260 10 0 BCAERN CS[C@@H](C)C(=O)N[C@@H]1CCOC1=O ZINC000306304763 353002625 /nfs/dbraw/zinc/00/26/25/353002625.db2.gz CCHFOFLJBCDLOH-NTSWFWBYSA-N 0 0 203.263 0.170 10 0 BCAERN CC(C)[C@@H](N)C(=O)N=S1(=O)CCCC1 ZINC000306390575 353008621 /nfs/dbraw/zinc/00/86/21/353008621.db2.gz YSPHNICCNKYIGJ-MRVPVSSYSA-N 0 0 218.322 0.758 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(OC)nc1 ZINC000158313777 323944975 /nfs/dbraw/zinc/94/49/75/323944975.db2.gz DPJSOYYQOQLKPS-UWVGGRQHSA-N 0 0 240.259 0.014 10 0 BCAERN NS(=O)(=O)c1ccc(NO)c(F)c1 ZINC000307234539 353062506 /nfs/dbraw/zinc/06/25/06/353062506.db2.gz MMHJSTFGUADWSL-UHFFFAOYSA-N 0 0 206.198 0.274 10 0 BCAERN CC(=O)NCCNc1nccc2n[nH]c(C)c21 ZINC000089220184 187972086 /nfs/dbraw/zinc/97/20/86/187972086.db2.gz KXJSSNGQOJFICB-UHFFFAOYSA-N 0 0 233.275 0.814 10 0 BCAERN C[C@](N)(C(=O)N=S(C)(C)=O)C1CC1 ZINC000307273166 353065082 /nfs/dbraw/zinc/06/50/82/353065082.db2.gz HTQSDFZQDWGSLB-MRVPVSSYSA-N 0 0 204.295 0.368 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(OC2CC2)c1 ZINC000095730403 187974113 /nfs/dbraw/zinc/97/41/13/187974113.db2.gz RKOWSSAZXXUBEK-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN CCNc1ccccc1C(=O)N1CCNC(=O)C1 ZINC000050744649 187953722 /nfs/dbraw/zinc/95/37/22/187953722.db2.gz PYVRBHCSDPYKEV-UHFFFAOYSA-N 0 0 247.298 0.690 10 0 BCAERN Cc1nc(CN2C[C@@H](O)CO2)sc1C ZINC000306779990 353037824 /nfs/dbraw/zinc/03/78/24/353037824.db2.gz BPJKFXMSCCKUFH-MRVPVSSYSA-N 0 0 214.290 0.868 10 0 BCAERN O=C([O-])[C@H]1CSC[C@H](C2CCC2)[NH2+]1 ZINC000306806255 353039982 /nfs/dbraw/zinc/03/99/82/353039982.db2.gz JDIGIGUXWXGVGB-HTQZYQBOSA-N 0 0 201.291 0.945 10 0 BCAERN CCC(C)(C)CCNC(=O)[C@@H]1COCCN1 ZINC000638865859 353039996 /nfs/dbraw/zinc/03/99/96/353039996.db2.gz LSICFQVYBBQOJO-JTQLQIEISA-N 0 0 228.336 0.917 10 0 BCAERN Nc1ccc2[nH]c(C(=O)NCCCO)cc2c1 ZINC000062834152 187958400 /nfs/dbraw/zinc/95/84/00/187958400.db2.gz PIGBURIEDCGLGO-UHFFFAOYSA-N 0 0 233.271 0.862 10 0 BCAERN C=C(Cl)C(=O)N[C@@H]1CCCNC1=O ZINC000307075941 353053340 /nfs/dbraw/zinc/05/33/40/353053340.db2.gz CPECOCGWWVQWAN-ZCFIWIBFSA-N 0 0 202.641 0.134 10 0 BCAERN Cc1ccc(NNS(N)(=O)=O)cc1 ZINC000307711238 353106870 /nfs/dbraw/zinc/10/68/70/353106870.db2.gz SOBMPXSBEQHNQW-UHFFFAOYSA-N 0 0 201.251 0.115 10 0 BCAERN CC(=O)N1CCO[C@@H](Cn2nc(C)cc2C)C1 ZINC000110903867 187981302 /nfs/dbraw/zinc/98/13/02/187981302.db2.gz VESSUKIZQGKNFE-GFCCVEGCSA-N 0 0 237.303 0.747 10 0 BCAERN Cc1ncc(Br)c(OCCO)n1 ZINC000307494938 353079422 /nfs/dbraw/zinc/07/94/22/353079422.db2.gz HWNPOGCXVOXTPG-UHFFFAOYSA-N 0 0 233.065 0.919 10 0 BCAERN CNS(=O)(=O)Nc1cccc(F)n1 ZINC000161156260 363202999 /nfs/dbraw/zinc/20/29/99/363202999.db2.gz PQDMWUUNNGMNPF-UHFFFAOYSA-N 0 0 205.214 0.097 10 0 BCAERN CC(C)C[C@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000121637249 188008215 /nfs/dbraw/zinc/00/82/15/188008215.db2.gz STBGBQIMMTYPEG-DTWKUNHWSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1cc(Cl)ncc1OS(N)(=O)=O ZINC000307747402 353125041 /nfs/dbraw/zinc/12/50/41/353125041.db2.gz YOEUGRPXWKHNIL-UHFFFAOYSA-N 0 0 222.653 0.626 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)N(C)C(C)(C)C(=O)[O-] ZINC000061150805 188012352 /nfs/dbraw/zinc/01/23/52/188012352.db2.gz AENVXEFSMPDBMZ-ZETCQYMHSA-N 0 0 216.281 0.291 10 0 BCAERN CC(C)(C(N)=O)n1cc(Br)cn1 ZINC000307747932 353125479 /nfs/dbraw/zinc/12/54/79/353125479.db2.gz AOGLOPYBOUCZMG-UHFFFAOYSA-N 0 0 232.081 0.866 10 0 BCAERN Cc1ccccc1NNS(N)(=O)=O ZINC000307746484 353125663 /nfs/dbraw/zinc/12/56/63/353125663.db2.gz VNUFRKZINOZIIT-UHFFFAOYSA-N 0 0 201.251 0.115 10 0 BCAERN C[C@@H](CN1CCN(C)C1=O)C(N)=S ZINC000052885858 353126665 /nfs/dbraw/zinc/12/66/65/353126665.db2.gz VIXKFKSUASMACO-LURJTMIESA-N 0 0 201.295 0.276 10 0 BCAERN CC1(C)C[C@H]1C(=O)N[C@@H]1CCCNC1=O ZINC000337357577 188015208 /nfs/dbraw/zinc/01/52/08/188015208.db2.gz CDMBLBPIKIUYKX-JGVFFNPUSA-N 0 0 210.277 0.427 10 0 BCAERN NC(=O)C[C@H](N)c1ncc(Cl)s1 ZINC000223095979 353135016 /nfs/dbraw/zinc/13/50/16/353135016.db2.gz CYFJXFVPHSXBAN-VKHMYHEASA-N 0 0 205.670 0.672 10 0 BCAERN CCCCCNC(=O)C1=NNC(=O)CC1 ZINC000035128112 168703286 /nfs/dbraw/zinc/70/32/86/168703286.db2.gz RQJSJLAHTANPAW-UHFFFAOYSA-N 0 0 211.265 0.559 10 0 BCAERN CC(C)Cn1ccnc(N2CC[C@@H](O)C2)c1=O ZINC000061769852 188049543 /nfs/dbraw/zinc/04/95/43/188049543.db2.gz JFMMQXXFJRVXRC-SNVBAGLBSA-N 0 0 237.303 0.470 10 0 BCAERN CC(C)Cn1ccnc(NC[C@H](C)O)c1=O ZINC000061762879 188049546 /nfs/dbraw/zinc/04/95/46/188049546.db2.gz GMJTUCJYKZQBAZ-VIFPVBQESA-N 0 0 225.292 0.692 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@H]2CC(F)(F)CN2)[C@@H](C)O1 ZINC000638943989 353144639 /nfs/dbraw/zinc/14/46/39/353144639.db2.gz MCVOQGXPWWRIMQ-LURQLKTLSA-N 0 0 248.273 0.666 10 0 BCAERN O=C1C[C@@H](O)CN1CC1CCSCC1 ZINC000229396863 353145489 /nfs/dbraw/zinc/14/54/89/353145489.db2.gz FQVXRDFKZVGHGS-SECBINFHSA-N 0 0 215.318 0.723 10 0 BCAERN CC(C)NS(=O)(=O)c1ncccc1F ZINC000232665104 353156151 /nfs/dbraw/zinc/15/61/51/353156151.db2.gz NNLXTFAWVOJKJD-UHFFFAOYSA-N 0 0 218.253 0.907 10 0 BCAERN COC[C@](F)(ON)C(=O)OC(C)(C)C ZINC000536959547 323971921 /nfs/dbraw/zinc/97/19/21/323971921.db2.gz KFZNWBTZPSRFPB-QMMMGPOBSA-N 0 0 209.217 0.531 10 0 BCAERN Cn1nncc1CNC(=O)[C@]1(C)C[C@@H]1F ZINC000333229132 180869195 /nfs/dbraw/zinc/86/91/95/180869195.db2.gz BOZWNCDNBQLMRN-IONNQARKSA-N 0 0 212.228 0.179 10 0 BCAERN CNS(=O)(=O)Nc1ccnc(Cl)n1 ZINC000161158624 363207809 /nfs/dbraw/zinc/20/78/09/363207809.db2.gz FSEKASAYZYRVPL-UHFFFAOYSA-N 0 0 222.657 0.006 10 0 BCAERN Nc1cccn(CO[C@H]2CCOC2)c1=O ZINC000308995878 538110019 /nfs/dbraw/zinc/11/00/19/538110019.db2.gz JTSVUZPEBBKWNL-QMMMGPOBSA-N 0 0 210.233 0.194 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@@H](O)C(C)C ZINC000309118772 538110513 /nfs/dbraw/zinc/11/05/13/538110513.db2.gz SDPYBJQEWNURQW-SNVBAGLBSA-N 0 0 210.277 0.756 10 0 BCAERN CN(C)c1ccc2c(c1)C[C@H](C(=O)[O-])[NH2+]C2 ZINC000309327589 538111348 /nfs/dbraw/zinc/11/13/48/538111348.db2.gz SMFZPBPGYLEKRC-LLVKDONJSA-N 0 0 220.272 0.852 10 0 BCAERN Cc1cc(NC(=O)[C@H](N)CC(N)=O)cs1 ZINC000638994565 353234108 /nfs/dbraw/zinc/23/41/08/353234108.db2.gz OBEMJYJRIDXDPN-SSDOTTSWSA-N 0 0 227.289 0.198 10 0 BCAERN FC(F)(F)c1nnc2n1NCCS2 ZINC000036153571 180898426 /nfs/dbraw/zinc/89/84/26/180898426.db2.gz WBCOLMGYIGLPBP-UHFFFAOYSA-N 0 0 210.184 0.946 10 0 BCAERN COC(=O)C(F)(F)[C@@H](N)c1ccncc1 ZINC000095659753 538113716 /nfs/dbraw/zinc/11/37/16/538113716.db2.gz CIZIJMQCXPYOPN-ZETCQYMHSA-N 0 0 216.187 0.890 10 0 BCAERN CC(=O)N[C@H]1Cc2cccnc2[C@@H](O)C1 ZINC000168527100 188247740 /nfs/dbraw/zinc/24/77/40/188247740.db2.gz VNSNKAHPBXFOAF-UWVGGRQHSA-N 0 0 206.245 0.566 10 0 BCAERN CC(=O)CCC(=O)N1C[C@H](F)C[C@H]1CO ZINC000374376359 188250518 /nfs/dbraw/zinc/25/05/18/188250518.db2.gz DGSJGRHRXDZCTO-BDAKNGLRSA-N 0 0 217.240 0.287 10 0 BCAERN COc1ccc([C@@H](O)[C@H](O)CO)cc1OC ZINC000015112966 188253755 /nfs/dbraw/zinc/25/37/55/188253755.db2.gz NHELEQGRSPWRNT-LDYMZIIASA-N 0 0 228.244 0.090 10 0 in-vitro BCAERN CC(=O)NC1CN(C(=O)c2cccc(O)c2)C1 ZINC000191502759 188254450 /nfs/dbraw/zinc/25/44/50/188254450.db2.gz XFEVEJAIJFJPGG-UHFFFAOYSA-N 0 0 234.255 0.353 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000124736175 188257465 /nfs/dbraw/zinc/25/74/65/188257465.db2.gz ZKSYIDSTXGJQLD-LLVKDONJSA-N 0 0 241.335 0.953 10 0 BCAERN COc1cc(N)ccc1NC(=O)[C@H](C)O ZINC000036949430 188279192 /nfs/dbraw/zinc/27/91/92/188279192.db2.gz POGCCYUZLWCLNH-LURJTMIESA-N 0 0 210.233 0.597 10 0 BCAERN CN(C(=O)Cn1cc(N)cn1)[C@@H]1CCSC1 ZINC000035321226 188284718 /nfs/dbraw/zinc/28/47/18/188284718.db2.gz HPGJEGJIINLZHF-SECBINFHSA-N 0 0 240.332 0.429 10 0 BCAERN CC(C)N(CC(N)=O)C(=O)c1ccc(N)cc1 ZINC000036791872 188286435 /nfs/dbraw/zinc/28/64/35/188286435.db2.gz RMPZTYKERWBLQA-UHFFFAOYSA-N 0 0 235.287 0.605 10 0 BCAERN CC(=O)N1CCC(c2noc(CN)n2)CC1 ZINC000073640927 188288384 /nfs/dbraw/zinc/28/83/84/188288384.db2.gz NFQNNUWKQYGMRU-UHFFFAOYSA-N 0 0 224.264 0.254 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471357 188291408 /nfs/dbraw/zinc/29/14/08/188291408.db2.gz XMMMJHVPUCYLMY-BDAKNGLRSA-N 0 0 228.292 0.211 10 0 BCAERN CCOC(=O)C(=O)N(CCOC)[C@@H](C)COC ZINC000042613021 188294433 /nfs/dbraw/zinc/29/44/33/188294433.db2.gz DFXOOAJFQRDERE-VIFPVBQESA-N 0 0 247.291 0.059 10 0 BCAERN CC(C)[C@H](C[NH+](C)C)NC(=O)NCCC(=O)[O-] ZINC000049230398 188298498 /nfs/dbraw/zinc/29/84/98/188298498.db2.gz TXOXHQLFLAKNRX-VIFPVBQESA-N 0 0 245.323 0.347 10 0 BCAERN COc1ccc([C@H](O)CNC(C)=O)cc1OC ZINC000049829540 188298592 /nfs/dbraw/zinc/29/85/92/188298592.db2.gz NIIBVFMOHDNAEO-SNVBAGLBSA-N 0 0 239.271 0.873 10 0 BCAERN CC(C)[C@H](C[NH+](C)C)NC(=O)N[C@@H](C)C(=O)[O-] ZINC000049230483 188298773 /nfs/dbraw/zinc/29/87/73/188298773.db2.gz NCIVQLPLSFAMNU-IUCAKERBSA-N 0 0 245.323 0.345 10 0 BCAERN Nc1c[nH]c(C(=O)NC2(CO)CCCC2)c1 ZINC000053043998 188300557 /nfs/dbraw/zinc/30/05/57/188300557.db2.gz BHWWITKOSADOKK-UHFFFAOYSA-N 0 0 223.276 0.632 10 0 BCAERN CCOC(=O)CCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000070204395 188304504 /nfs/dbraw/zinc/30/45/04/188304504.db2.gz KZCRLUWMRKOZAI-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN O=C1NC(=S)N[C@H]1Cc1cccs1 ZINC000073310375 188307042 /nfs/dbraw/zinc/30/70/42/188307042.db2.gz GYEKTSIBYTYVCY-LURJTMIESA-N 0 0 212.299 0.664 10 0 BCAERN CC(=O)NCCN(C)c1cccc(O)c1 ZINC000077300805 188310290 /nfs/dbraw/zinc/31/02/90/188310290.db2.gz CQVMWYVRMFGKTD-UHFFFAOYSA-N 0 0 208.261 0.965 10 0 in-vitro BCAERN CCc1c[nH]nc1NS(=O)(=O)N(C)C ZINC000129374489 353318548 /nfs/dbraw/zinc/31/85/48/353318548.db2.gz LHUIJEIIYOJFMF-UHFFFAOYSA-N 0 0 218.282 0.190 10 0 BCAERN N[C@@H](CO)c1noc([C@H]2CCCS2)n1 ZINC000129730167 353326590 /nfs/dbraw/zinc/32/65/90/353326590.db2.gz AGPAETMJVOKREK-NTSWFWBYSA-N 0 0 215.278 0.630 10 0 BCAERN CC(C)[C@H](O)[C@H](N)C(=O)OC(C)(C)C ZINC000141589279 188318944 /nfs/dbraw/zinc/31/89/44/188318944.db2.gz OSWOLWILTLUXBW-YUMQZZPRSA-N 0 0 203.282 0.672 10 0 BCAERN CC1=NC=C[C@@H](OC2CC2)[C@@H]1NS(C)(=O)=O ZINC000095720293 188319743 /nfs/dbraw/zinc/31/97/43/188319743.db2.gz RSBLDPMTQGOVRQ-NXEZZACHSA-N 0 0 244.316 0.440 10 0 BCAERN CC(C)([NH3+])C(=O)NC1(CO)CCCCC1 ZINC000053127100 188335284 /nfs/dbraw/zinc/33/52/84/188335284.db2.gz YGRPURIVNFKXHY-UHFFFAOYSA-N 0 0 214.309 0.535 10 0 BCAERN CC(C)[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002456665 188335742 /nfs/dbraw/zinc/33/57/42/188335742.db2.gz OSNRPHMQLMOFCW-UHFFFAOYSA-N 0 0 228.292 0.404 10 0 BCAERN CCC[C@H](C(=O)OCC)n1cnc(N)n1 ZINC000216510937 538115691 /nfs/dbraw/zinc/11/56/91/538115691.db2.gz IFLBUALOGKQDFJ-SSDOTTSWSA-N 0 0 212.253 0.765 10 0 BCAERN C[Si](C)(C)CCO[C@H]1C=C[C@H](O)[C@@H](CO)O1 ZINC000169808135 188338789 /nfs/dbraw/zinc/33/87/89/188338789.db2.gz YWLNITCQNVRMAO-HBNTYKKESA-N 0 0 246.379 0.976 10 0 BCAERN COC(=O)C(=O)Nc1nc2c(s1)CCC2 ZINC000165458781 353353659 /nfs/dbraw/zinc/35/36/59/353353659.db2.gz KJHLHUGBDXZYGN-UHFFFAOYSA-N 0 0 226.257 0.743 10 0 BCAERN COc1ccc2[nH]c(=O)cnc(=O)c2c1 ZINC000026818111 188356652 /nfs/dbraw/zinc/35/66/52/188356652.db2.gz XHRWVERCLMKQKR-UHFFFAOYSA-N 0 0 204.185 0.292 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C)[C@H]1CN ZINC000252207450 363219045 /nfs/dbraw/zinc/21/90/45/363219045.db2.gz VKNSJFMNGFUPPC-IWSPIJDZSA-N 0 0 200.282 0.519 10 0 BCAERN Cc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1 ZINC000013743515 188343350 /nfs/dbraw/zinc/34/33/50/188343350.db2.gz IKACPHWNZGKFID-UHFFFAOYSA-N 0 0 216.240 0.962 10 0 BCAERN Cc1nc(N)nc(C)c1C(=O)N[C@@H]1C[C@@H]1C ZINC000309247929 188343769 /nfs/dbraw/zinc/34/37/69/188343769.db2.gz CVHZGLRLMNRUJE-YLWLKBPMSA-N 0 0 220.276 0.814 10 0 BCAERN CC(=O)OC[C@@H]1OCO[C@H]1[C@@H]1OCO[C@@H]1C ZINC000215946137 188355195 /nfs/dbraw/zinc/35/51/95/188355195.db2.gz KAYVKWGNYSHXQI-XCWAXFADSA-N 0 0 232.232 0.052 10 0 BCAERN CC(=O)O[C@@H]1OC(=O)[C@@H](C)[C@@]1(C)C(C)=O ZINC000238393245 188368636 /nfs/dbraw/zinc/36/86/36/188368636.db2.gz UJNBXNWRTVYPJC-PDFZIDOMSA-N 0 0 214.217 0.664 10 0 BCAERN CCn1c(C)nnc1CN[C@@H]1C[C@@H](O)C1(C)C ZINC000577862093 366089559 /nfs/dbraw/zinc/08/95/59/366089559.db2.gz WFHVELZHEGGRTD-NXEZZACHSA-N 0 0 238.335 0.855 10 0 BCAERN NC(=O)COc1cccc(N)c1Br ZINC000218899055 353637717 /nfs/dbraw/zinc/63/77/17/353637717.db2.gz NGMRRTDJTAEXSG-UHFFFAOYSA-N 0 0 245.076 0.895 10 0 BCAERN NC(=O)[C@@H]1CCCN1[C@H]1CCCCC1=O ZINC000252451782 363261210 /nfs/dbraw/zinc/26/12/10/363261210.db2.gz QWFXXHMOUPPFIV-IUCAKERBSA-N 0 0 210.277 0.448 10 0 BCAERN COC[C@H]([NH3+])C(=O)N(C)[C@H]1CCCC[C@@H]1C ZINC000220161884 353824404 /nfs/dbraw/zinc/82/44/04/353824404.db2.gz HJQIRGJLAOOYSW-DCAQKATOSA-N 0 0 228.336 0.997 10 0 BCAERN COc1nc(C)cc(C)c1S(N)(=O)=O ZINC000606303527 353859049 /nfs/dbraw/zinc/85/90/49/353859049.db2.gz RANSVMJSBUAKHY-UHFFFAOYSA-N 0 0 216.262 0.354 10 0 BCAERN C[C@@H]1COCC[C@@]1(CC(=O)[O-])[NH+](C)C ZINC000300993667 363269657 /nfs/dbraw/zinc/26/96/57/363269657.db2.gz JQNNSMFDKPPVEG-SCZZXKLOSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@H]1COCC[C@]12NC(=S)NC2=O ZINC000301017883 363296652 /nfs/dbraw/zinc/29/66/52/363296652.db2.gz MXOOSIRVJYQQJS-XNCJUZBTSA-N 0 0 200.263 0.197 10 0 BCAERN COC[C@H](O)CN[C@@H](C)c1ncc(C)o1 ZINC000230643649 363316071 /nfs/dbraw/zinc/31/60/71/363316071.db2.gz XOIOQWODQSOZLO-DTWKUNHWSA-N 0 0 214.265 0.641 10 0 BCAERN CC(C)[C@H](NC(=O)C(C)(C)C)C(N)=O ZINC000231062607 363336759 /nfs/dbraw/zinc/33/67/59/363336759.db2.gz SLOSFXMLKWTPHA-ZETCQYMHSA-N 0 0 200.282 0.659 10 0 BCAERN C[C@H]1COCC[C@]1(O)c1cnc(N)s1 ZINC000301028286 363341744 /nfs/dbraw/zinc/34/17/44/363341744.db2.gz QGVUSKCHWRLPEP-IMTBSYHQSA-N 0 0 214.290 0.969 10 0 BCAERN CCc1nc2[nH]ccn2c(=O)c1C(=O)OC ZINC000521401195 259455386 /nfs/dbraw/zinc/45/53/86/259455386.db2.gz VEVHNCCCAZJVNL-UHFFFAOYSA-N 0 0 221.216 0.372 10 0 BCAERN CCc1cc(SC[C@@H](O)CO)ncn1 ZINC000086659991 491064092 /nfs/dbraw/zinc/06/40/92/491064092.db2.gz LKRBDWDOFNDRLU-QMMMGPOBSA-N 0 0 214.290 0.484 10 0 BCAERN [NH3+]C[C@@H](NOCc1ccccc1)C(=O)[O-] ZINC000301049327 363381161 /nfs/dbraw/zinc/38/11/61/363381161.db2.gz ZMMWFXGKKTZUBD-SECBINFHSA-N 0 0 210.233 0.120 10 0 BCAERN O=C(N1CC[C@@H](CO)C1)N1CCSCC1 ZINC000335941562 134017920 /nfs/dbraw/zinc/01/79/20/134017920.db2.gz OPBXFANYSAAFDT-SECBINFHSA-N 0 0 230.333 0.469 10 0 BCAERN CN1C(=O)CC[C@@H]1C(=O)N1CCC[C@@H]1C(F)F ZINC000335954916 134023075 /nfs/dbraw/zinc/02/30/75/134023075.db2.gz FYPVSJCRQYRPKB-HTQZYQBOSA-N 0 0 246.257 0.863 10 0 BCAERN O=C(Nc1c(O)cccc1F)[C@H]1CNC(=O)C1 ZINC000608365512 355379190 /nfs/dbraw/zinc/37/91/90/355379190.db2.gz LJEFSLFCLZUGAG-ZCFIWIBFSA-N 0 0 238.218 0.606 10 0 BCAERN NC(=[NH2+])c1cccc(CC(=O)C(=O)[O-])c1 ZINC000033604899 181196350 /nfs/dbraw/zinc/19/63/50/181196350.db2.gz LVPXKPSHQWGTHF-UHFFFAOYSA-N 0 0 206.201 0.167 10 0 BCAERN CN1CCC[C@@H]([NH+]2CC(CC(=O)[O-])C2)C1 ZINC000134364559 355554265 /nfs/dbraw/zinc/55/42/65/355554265.db2.gz RYHBSNUOQWUJMO-SNVBAGLBSA-N 0 0 212.293 0.487 10 0 BCAERN N=C(NO)c1ncn(C2CCCC2)c1N ZINC000004879482 181200536 /nfs/dbraw/zinc/20/05/36/181200536.db2.gz HRAFDMZHQDAYAO-UHFFFAOYSA-N 0 0 209.253 0.885 10 0 BCAERN N=C(NO)c1nccn1-c1ccccn1 ZINC000075848192 181199533 /nfs/dbraw/zinc/19/95/33/181199533.db2.gz UJUPVKWHCFDGOL-UHFFFAOYSA-N 0 0 203.205 0.571 10 0 BCAERN CSCCNC(=O)C(C)(C)N1CC[NH2+]CC1 ZINC000087638924 355651009 /nfs/dbraw/zinc/65/10/09/355651009.db2.gz JKSYXNRQKCRFRZ-UHFFFAOYSA-N 0 0 245.392 0.149 10 0 BCAERN O=C(C1CCC(O)CC1)N1C[C@@H](F)C[C@H]1CO ZINC000352047013 134046310 /nfs/dbraw/zinc/04/63/10/134046310.db2.gz WJIKQDDSJKOSCT-SEQHWMEXSA-N 0 0 245.294 0.469 10 0 BCAERN NC(=O)[C@@H]1CSCCN1C(=O)C1CC1 ZINC000334354794 181203781 /nfs/dbraw/zinc/20/37/81/181203781.db2.gz CFRVREDLHVMCJN-ZETCQYMHSA-N 0 0 214.290 0.876 10 0 BCAERN N=C1NS(=O)(=O)c2ccc(F)cc21 ZINC000098209862 181207457 /nfs/dbraw/zinc/20/74/57/181207457.db2.gz YQZCBQFZLNBTND-UHFFFAOYSA-N 0 0 200.194 0.443 10 0 BCAERN N=C1NC(=O)[C@@H](c2ncc(Cl)s2)N1 ZINC000223349302 355741379 /nfs/dbraw/zinc/74/13/79/355741379.db2.gz IGXJIKVUURBMJG-VKHMYHEASA-N 0 0 216.653 0.282 10 0 BCAERN Nc1nc(=S)[nH]c([C@H]2CCSC2)n1 ZINC000137332313 355773281 /nfs/dbraw/zinc/77/32/81/355773281.db2.gz ANVRRMWEIDWWRU-BYPYZUCNSA-N 0 0 214.319 0.963 10 0 BCAERN Nc1nc(C[C@@H]2CCCO2)[nH]c(=S)n1 ZINC000137342886 355794602 /nfs/dbraw/zinc/79/46/02/355794602.db2.gz DXFZZDJDRVKUPW-YFKPBYRVSA-N 0 0 212.278 0.464 10 0 BCAERN Nc1nc(Cl)nc(-c2csnn2)n1 ZINC000137348515 355805995 /nfs/dbraw/zinc/80/59/95/355805995.db2.gz SRKZBOPRGXYWOI-UHFFFAOYSA-N 0 0 214.641 0.626 10 0 BCAERN CC(=O)NC1CCN([C@H](C)C(C)=O)CC1 ZINC000160300286 355866219 /nfs/dbraw/zinc/86/62/19/355866219.db2.gz OXILWPGCSNTXSI-MRVPVSSYSA-N 0 0 212.293 0.564 10 0 BCAERN Cn1nc(NCc2ccccc2)c(=O)n(C)c1=O ZINC000035179305 355868189 /nfs/dbraw/zinc/86/81/89/355868189.db2.gz JFDUYWCGVFAQRX-UHFFFAOYSA-N 0 0 246.270 0.091 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1cc(C#N)cnn1 ZINC000399311838 355931328 /nfs/dbraw/zinc/93/13/28/355931328.db2.gz CLXALIHSJVDLOL-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN CCCc1cc(=O)[nH]c(NCCOC)n1 ZINC000041601611 355885699 /nfs/dbraw/zinc/88/56/99/355885699.db2.gz IMPYOKLDEYGTRO-UHFFFAOYSA-N 0 0 211.265 0.781 10 0 BCAERN NC(=O)CNC(=O)c1ccc(Cl)c(N)c1 ZINC000022143414 181235487 /nfs/dbraw/zinc/23/54/87/181235487.db2.gz FLFXYWRQWGYJQW-UHFFFAOYSA-N 0 0 227.651 0.137 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc2ncccc2c1 ZINC000020248310 181236145 /nfs/dbraw/zinc/23/61/45/181236145.db2.gz REZFMHLFESHJJS-UHFFFAOYSA-N 0 0 215.256 0.810 10 0 BCAERN NC(=O)CNc1ccc2c(c1)OC(F)(F)O2 ZINC000020048189 181236582 /nfs/dbraw/zinc/23/65/82/181236582.db2.gz FHKWCEBZHYZTNF-UHFFFAOYSA-N 0 0 230.170 0.905 10 0 BCAERN NC(=O)COc1ncc(Cl)c(N)c1Cl ZINC000039435635 181238832 /nfs/dbraw/zinc/23/88/32/181238832.db2.gz ILUFNDXMTNRQFC-UHFFFAOYSA-N 0 0 236.058 0.835 10 0 BCAERN NC(=O)COc1ccc(N)c(Cl)c1 ZINC000050470720 181239417 /nfs/dbraw/zinc/23/94/17/181239417.db2.gz PLSDFOYJTFYPGV-UHFFFAOYSA-N 0 0 200.625 0.786 10 0 BCAERN NC(=O)CSC(=S)N1CCCCC1 ZINC000016856942 181239521 /nfs/dbraw/zinc/23/95/21/181239521.db2.gz XJVDSPOZNMIZJX-UHFFFAOYSA-N 0 0 218.347 0.976 10 0 BCAERN NC(=O)COc1ccc2nc(N)sc2c1 ZINC000045236043 181239754 /nfs/dbraw/zinc/23/97/54/181239754.db2.gz XCOJLTTUCXWQNF-UHFFFAOYSA-N 0 0 223.257 0.743 10 0 BCAERN NC(=O)CCNC(=O)c1ccc(Cl)c(N)c1 ZINC000036746688 181225472 /nfs/dbraw/zinc/22/54/72/181225472.db2.gz HSVXXRXBDCDYOH-UHFFFAOYSA-N 0 0 241.678 0.527 10 0 BCAERN NC(=O)CCNc1ccnc(Cl)n1 ZINC000051849549 181226181 /nfs/dbraw/zinc/22/61/81/181226181.db2.gz VQLJZZXGOVLIEB-UHFFFAOYSA-N 0 0 200.629 0.417 10 0 BCAERN NC(=O)Cc1ncc(Br)cn1 ZINC000039121031 181247485 /nfs/dbraw/zinc/24/74/85/181247485.db2.gz PSZQYJPBGJNFQD-UHFFFAOYSA-N 0 0 216.038 0.267 10 0 BCAERN NC(=O)NC(=O)CN1CCC[C@H]1c1ccco1 ZINC000116297320 181254889 /nfs/dbraw/zinc/25/48/89/181254889.db2.gz XNUYDXMOHOFTRP-QMMMGPOBSA-N 0 0 237.259 0.611 10 0 BCAERN NC(=O)NC(=O)CNc1ccc(F)cc1F ZINC000020053273 181255520 /nfs/dbraw/zinc/25/55/20/181255520.db2.gz DDKAANNZQVZRAB-UHFFFAOYSA-N 0 0 229.186 0.572 10 0 BCAERN CC[C@@H](C)CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000617636016 356222103 /nfs/dbraw/zinc/22/21/03/356222103.db2.gz XUHFVIUPKOQTGK-BDAKNGLRSA-N 0 0 212.293 0.675 10 0 BCAERN NC(=O)[C@@H](N)c1cc(Cl)c2c(c1)OCCO2 ZINC000037460152 181264435 /nfs/dbraw/zinc/26/44/35/181264435.db2.gz RRPJJBBPNJRNPO-QMMMGPOBSA-N 0 0 242.662 0.596 10 0 BCAERN NC(=O)[C@@H](NC1CC1)c1cccc(O)c1 ZINC000037870499 181264559 /nfs/dbraw/zinc/26/45/59/181264559.db2.gz FDJLPZUGOCMZDT-JTQLQIEISA-N 0 0 206.245 0.671 10 0 BCAERN NC(=O)[C@@H](NCC(F)(F)F)c1cccnc1 ZINC000037971481 181264705 /nfs/dbraw/zinc/26/47/05/181264705.db2.gz FYQNSPPMVHRYJK-ZETCQYMHSA-N 0 0 233.193 0.760 10 0 BCAERN NC(=O)[C@@H](Nc1ccccc1)[C@H]1CCOC1 ZINC000037941844 181266257 /nfs/dbraw/zinc/26/62/57/181266257.db2.gz ZENCNUBJYRCATC-ONGXEEELSA-N 0 0 220.272 0.989 10 0 BCAERN NC(=O)[C@@H]1CCCN(C(=O)c2ccc(O)cc2)C1 ZINC000019839246 181269142 /nfs/dbraw/zinc/26/91/42/181269142.db2.gz LYUAHZBEKXDRIV-SNVBAGLBSA-N 0 0 248.282 0.730 10 0 BCAERN NC(=O)[C@@H]1COCCN1CCCc1ccccc1 ZINC000092230524 181272348 /nfs/dbraw/zinc/27/23/48/181272348.db2.gz DVZBOMDRXIWMMT-ZDUSSCGKSA-N 0 0 248.326 0.805 10 0 BCAERN OC[C@H]1O[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 ZINC000396019591 356428234 /nfs/dbraw/zinc/42/82/34/356428234.db2.gz AZDAIDRGKDVDCA-KATARQTJSA-N 0 0 230.260 0.140 10 0 BCAERN NC(=O)[C@@H]1C[C@@H](F)CN1C[C@H]1CCCO1 ZINC000339185168 181273970 /nfs/dbraw/zinc/27/39/70/181273970.db2.gz VPEWEKLKRLJBEH-HLTSFMKQSA-N 0 0 216.256 0.063 10 0 BCAERN CSCC(=O)[C@H]1CCCCS1(=O)=O ZINC000167752101 356436318 /nfs/dbraw/zinc/43/63/18/356436318.db2.gz BWEFNVPFSHSZEG-MRVPVSSYSA-N 0 0 222.331 0.886 10 0 BCAERN O=C(C1CC1)[C@@H]1CCCCS1(=O)=O ZINC000168641775 356489208 /nfs/dbraw/zinc/48/92/08/356489208.db2.gz NCWCVZCTQYITFS-QMMMGPOBSA-N 0 0 202.275 0.933 10 0 BCAERN NC(=O)[C@H]1CCCN(c2ccc(N)nc2)C1 ZINC000019868237 181281303 /nfs/dbraw/zinc/28/13/03/181281303.db2.gz CQKUSYYFJURUJL-QMMMGPOBSA-N 0 0 220.276 0.366 10 0 BCAERN NC(=O)[C@H]1CCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000021043988 181281914 /nfs/dbraw/zinc/28/19/14/181281914.db2.gz SLQMCBPDRUQFQB-LLVKDONJSA-N 0 0 248.282 0.835 10 0 BCAERN NC(=O)[C@H]1CCCN1Cc1cc(F)ccc1N ZINC000035308481 181282518 /nfs/dbraw/zinc/28/25/18/181282518.db2.gz HWIXSXMWRIZRMJ-LLVKDONJSA-N 0 0 237.278 0.858 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(C(N)=S)cc1 ZINC000020295156 181282545 /nfs/dbraw/zinc/28/25/45/181282545.db2.gz GNTZDSZGOVHOTH-SNVBAGLBSA-N 0 0 249.339 0.775 10 0 BCAERN C[C@H]1COc2ccccc2[C@]1(N)C(N)=O ZINC000168102851 356493110 /nfs/dbraw/zinc/49/31/10/356493110.db2.gz ZJFFJFOIVYVUQZ-CPCISQLKSA-N 0 0 206.245 0.354 10 0 BCAERN NC(=O)c1c(C=O)cncc1OC1CC1 ZINC000095741651 181286637 /nfs/dbraw/zinc/28/66/37/181286637.db2.gz ZSQNAYYESBYSOZ-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1cc(-n2cncn2)c(F)cc1N ZINC000050033889 181286977 /nfs/dbraw/zinc/28/69/77/181286977.db2.gz WXWQSDAJYRRKII-UHFFFAOYSA-N 0 0 221.195 0.088 10 0 BCAERN CCn1nc(C)c([C@@H](C)S(N)(=O)=O)c1C ZINC000050349911 538469789 /nfs/dbraw/zinc/46/97/89/538469789.db2.gz TWWWOFOQBAPWRC-MRVPVSSYSA-N 0 0 231.321 0.869 10 0 BCAERN O=C([O-])Cc1csc([C@@H]2CC[NH2+]C2)n1 ZINC000083297570 538466170 /nfs/dbraw/zinc/46/61/70/538466170.db2.gz FOTOLLXFDSHREG-ZCFIWIBFSA-N 0 0 212.274 0.847 10 0 BCAERN C[C@@H]1C[NH2+]CCN1c1cc(C(=O)[O-])ccn1 ZINC000675051619 538474715 /nfs/dbraw/zinc/47/47/15/538474715.db2.gz PNNFOLXLUVQFSA-MRVPVSSYSA-N 0 0 221.260 0.578 10 0 BCAERN Nc1c(-c2cccc(C=O)c2)cnn1CCO ZINC000675055534 538475901 /nfs/dbraw/zinc/47/59/01/538475901.db2.gz VCWSHMNLUJTJOS-UHFFFAOYSA-N 0 0 231.255 0.937 10 0 BCAERN CC(C)[C@H](C)C(=O)N1CCOC(=O)N1 ZINC000675055675 538476301 /nfs/dbraw/zinc/47/63/01/538476301.db2.gz ZGAMDLXRUGXVFT-ZETCQYMHSA-N 0 0 200.238 0.762 10 0 BCAERN [NH3+][C@H](CO)c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056021 538476785 /nfs/dbraw/zinc/47/67/85/538476785.db2.gz IFJARKNYIUVBRB-ZCFIWIBFSA-N 0 0 221.216 0.253 10 0 BCAERN CC(C)NC(=O)N[C@H]1CC[C@@H](CO)C1 ZINC000675060359 538485921 /nfs/dbraw/zinc/48/59/21/538485921.db2.gz XSIBLRBTXCOUHT-BDAKNGLRSA-N 0 0 200.282 0.855 10 0 BCAERN Nc1cnc(I)nc1 ZINC000224845356 363551026 /nfs/dbraw/zinc/55/10/26/363551026.db2.gz PKJDAOPRLFQCBK-UHFFFAOYSA-N 0 0 221.001 0.663 10 0 BCAERN CCCCc1cnc2n(c1=O)[C@@H](O)CN2 ZINC000675062297 538488595 /nfs/dbraw/zinc/48/85/95/538488595.db2.gz BAFGXXDCNBIGEJ-QMMMGPOBSA-N 0 0 209.249 0.502 10 0 BCAERN C[C@H]1CN(c2ccc(C=O)nc2)C[C@H]1O ZINC000675064970 538491944 /nfs/dbraw/zinc/49/19/44/538491944.db2.gz ZPRDHRWXZLCDQH-GZMMTYOYSA-N 0 0 206.245 0.711 10 0 BCAERN O=Cc1ccc(N2CCC(O)CC2)cn1 ZINC000675064941 538491978 /nfs/dbraw/zinc/49/19/78/538491978.db2.gz XTFNPCMNLAEXQG-UHFFFAOYSA-N 0 0 206.245 0.855 10 0 BCAERN O=Cc1ccc(N2CC[C@@H](CO)C2)cn1 ZINC000675064963 538491987 /nfs/dbraw/zinc/49/19/87/538491987.db2.gz ZBTZNSQFBPHGBB-SECBINFHSA-N 0 0 206.245 0.713 10 0 BCAERN CCOC(=O)CCn1nc(C=O)cc1C ZINC000675069036 538497431 /nfs/dbraw/zinc/49/74/31/538497431.db2.gz VLGHQHICNIMVTL-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN COC(=O)[C@@H]1CCN(c2cnc(C=O)cn2)C1 ZINC000675067271 538493366 /nfs/dbraw/zinc/49/33/66/538493366.db2.gz DECIXYGISBVPRQ-MRVPVSSYSA-N 0 0 235.243 0.288 10 0 BCAERN COC(=O)[C@@H]1CCN(c2cncc(C=O)c2)C1 ZINC000675069585 538498746 /nfs/dbraw/zinc/49/87/46/538498746.db2.gz ZEBIYZJNZNLJOC-SNVBAGLBSA-N 0 0 234.255 0.893 10 0 BCAERN Cc1ccc([C@@H]2CNC(=O)CN2)cc1N ZINC000675069891 538498903 /nfs/dbraw/zinc/49/89/03/538498903.db2.gz LYDOYMJSNBOCLH-JTQLQIEISA-N 0 0 205.261 0.338 10 0 BCAERN CC[C@@H](C(N)=S)N1C(=O)C[C@@H](C)C1=O ZINC000040365159 356672524 /nfs/dbraw/zinc/67/25/24/356672524.db2.gz VPEWOPARGHUSIL-RITPCOANSA-N 0 0 214.290 0.446 10 0 BCAERN C[C@@H](C(N)=S)N1C(=O)CCCC1=O ZINC000040365091 356672710 /nfs/dbraw/zinc/67/27/10/356672710.db2.gz KBMFCTHYFCTNRW-YFKPBYRVSA-N 0 0 200.263 0.200 10 0 BCAERN CO[C@@H](C[S@@](N)=O)C1CCOCC1 ZINC000675071143 538501723 /nfs/dbraw/zinc/50/17/23/538501723.db2.gz IFVWJVVGJHYZGC-SDBXPKJASA-N 0 0 207.295 0.050 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000323992041 356673097 /nfs/dbraw/zinc/67/30/97/356673097.db2.gz KPBUURAZDQOGLC-MWLCHTKSSA-N 0 0 224.304 0.673 10 0 BCAERN COC(=O)C1([S@@](N)=O)CCCCC1 ZINC000675071835 538502410 /nfs/dbraw/zinc/50/24/10/538502410.db2.gz RUVFEIPJHBWHEI-ZDUSSCGKSA-N 0 0 205.279 0.485 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@](N)=O)C1 ZINC000675071774 538502620 /nfs/dbraw/zinc/50/26/20/538502620.db2.gz QQAORBPMGCPWJG-VPTHRUTESA-N 0 0 248.348 0.866 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](C[S@@](N)=O)C1 ZINC000675071772 538502666 /nfs/dbraw/zinc/50/26/66/538502666.db2.gz QQAORBPMGCPWJG-BCTVWOGZSA-N 0 0 248.348 0.866 10 0 BCAERN CCCC(=O)N1CCCc2c(CO)[nH]nc21 ZINC000675072604 538503624 /nfs/dbraw/zinc/50/36/24/538503624.db2.gz AKOLFTRYMRVPSH-UHFFFAOYSA-N 0 0 223.276 0.981 10 0 BCAERN Nc1ccc(C(=O)N2CCO[C@H](CO)C2)cc1 ZINC000167699345 134153682 /nfs/dbraw/zinc/15/36/82/134153682.db2.gz ZBIMLIYGAMBIJD-NSHDSACASA-N 0 0 236.271 0.102 10 0 BCAERN Cc1cc(N2CC[NH2+]C[C@@H]2C)nc(C(=O)[O-])n1 ZINC000675073916 538506599 /nfs/dbraw/zinc/50/65/99/538506599.db2.gz VOPBPECTHDTLSI-QMMMGPOBSA-N 0 0 236.275 0.281 10 0 BCAERN NC1(c2ncc(Br)cn2)COC1 ZINC000675074122 538507088 /nfs/dbraw/zinc/50/70/88/538507088.db2.gz RTCBTDFMFVLFMR-UHFFFAOYSA-N 0 0 230.065 0.423 10 0 BCAERN CCOC(=O)c1noc(-c2csnn2)n1 ZINC000083592329 538514873 /nfs/dbraw/zinc/51/48/73/538514873.db2.gz WSLJJWGDNKYRDV-UHFFFAOYSA-N 0 0 226.217 0.765 10 0 BCAERN C[C@H](O)CN1c2ccc(N)cc2CC1=O ZINC000083676766 538516285 /nfs/dbraw/zinc/51/62/85/538516285.db2.gz GGRGWHGJKCHWFN-ZETCQYMHSA-N 0 0 206.245 0.539 10 0 BCAERN COC[C@@H](O)c1cnnn1CCCF ZINC000675079194 538517113 /nfs/dbraw/zinc/51/71/13/538517113.db2.gz AOEIKSNMLONNGF-MRVPVSSYSA-N 0 0 203.217 0.318 10 0 BCAERN NC(=O)c1cc(Cl)ccc1-n1cnc(N)n1 ZINC000052859182 181288379 /nfs/dbraw/zinc/28/83/79/181288379.db2.gz PQCZILWLQCOPSH-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN c1nnsc1CNCc1cnns1 ZINC000400252349 538523237 /nfs/dbraw/zinc/52/32/37/538523237.db2.gz WNIQYXFKUAVMBA-UHFFFAOYSA-N 0 0 213.291 0.679 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H](n2cccn2)C1 ZINC000086604663 538558150 /nfs/dbraw/zinc/55/81/50/538558150.db2.gz FIYOWOSVVFHFGB-SCZZXKLOSA-N 0 0 209.249 0.780 10 0 BCAERN C[C@@]([NH3+])(Cn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402027911 538543170 /nfs/dbraw/zinc/54/31/70/538543170.db2.gz XCASURDSGBYIAP-SNVBAGLBSA-N 0 0 209.249 0.563 10 0 BCAERN Cc1ccc2c(c1)C[C@@H](CS(N)(=O)=O)O2 ZINC000085538938 538543201 /nfs/dbraw/zinc/54/32/01/538543201.db2.gz JMICYDYIAJDJRS-VIFPVBQESA-N 0 0 227.285 0.587 10 0 BCAERN O=Cc1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000085802712 538546913 /nfs/dbraw/zinc/54/69/13/538546913.db2.gz RNIMRZCBSRTJIX-JGVFFNPUSA-N 0 0 223.232 0.418 10 0 BCAERN CCN1CCO[C@@H](Cn2ccc(N)n2)C1 ZINC000086004900 538549769 /nfs/dbraw/zinc/54/97/69/538549769.db2.gz ZRYRORDOEDRSGZ-SECBINFHSA-N 0 0 210.281 0.186 10 0 BCAERN NS(=O)(=O)Cc1cccc(Cl)n1 ZINC000086114443 538550182 /nfs/dbraw/zinc/55/01/82/538550182.db2.gz FUHFDAKOQAIQSP-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN NS(=O)(=O)C[C@@H]1COc2ccccc21 ZINC000086107020 538550624 /nfs/dbraw/zinc/55/06/24/538550624.db2.gz ICYWQOXRZFLKKL-ZETCQYMHSA-N 0 0 213.258 0.451 10 0 BCAERN NS(=O)(=O)[C@H]1CCO[C@@]2(CCSC2)C1 ZINC000086904934 538562380 /nfs/dbraw/zinc/56/23/80/538562380.db2.gz SHYWVIKVDUWSID-YUMQZZPRSA-N 0 0 237.346 0.330 10 0 BCAERN Cc1cc(=O)n(CCC(C)(C)O)cc1N ZINC000086237630 538553469 /nfs/dbraw/zinc/55/34/69/538553469.db2.gz HCFQUOOPHDRQMT-UHFFFAOYSA-N 0 0 210.277 0.900 10 0 BCAERN Cc1cc(=O)n(C[C@@H]2CCCO2)cc1N ZINC000086237577 538553912 /nfs/dbraw/zinc/55/39/12/538553912.db2.gz CQZLIXOGVVHTGK-VIFPVBQESA-N 0 0 208.261 0.918 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H](n2ccnc2)C1 ZINC000086604635 538556956 /nfs/dbraw/zinc/55/69/56/538556956.db2.gz FSWRQFBYYDAGGJ-SCZZXKLOSA-N 0 0 209.249 0.780 10 0 BCAERN CCOC(=O)c1cnc(CC2CC2)[nH]c1=O ZINC000087583364 538568452 /nfs/dbraw/zinc/56/84/52/538568452.db2.gz UKSFKXCUSVUDAS-UHFFFAOYSA-N 0 0 222.244 0.899 10 0 BCAERN Cc1cc(C=O)cnc1N1CC[C@@H](O)C1 ZINC000087717842 538569262 /nfs/dbraw/zinc/56/92/62/538569262.db2.gz SRZCHBBAPSLMJX-SNVBAGLBSA-N 0 0 206.245 0.774 10 0 BCAERN CCc1nn([C@H](C)C(N)=O)c(CC)c1N ZINC000132663046 538599114 /nfs/dbraw/zinc/59/91/14/538599114.db2.gz UGULAMPPDYNBBO-ZCFIWIBFSA-N 0 0 210.281 0.636 10 0 BCAERN CCOC(=O)c1noc(-c2ccnnc2)n1 ZINC000132594639 538599649 /nfs/dbraw/zinc/59/96/49/538599649.db2.gz TUMCXXXUQXHYHN-UHFFFAOYSA-N 0 0 220.188 0.703 10 0 BCAERN CCc1nn(CCC(N)=O)c(CC)c1N ZINC000132660915 538599783 /nfs/dbraw/zinc/59/97/83/538599783.db2.gz GZQXMOFOZDHSEA-UHFFFAOYSA-N 0 0 210.281 0.466 10 0 BCAERN COC[C@H](C)C(=O)NCC1(OC)CCOCC1 ZINC000154759288 538660449 /nfs/dbraw/zinc/66/04/49/538660449.db2.gz GADAJRUJEVWVMA-JTQLQIEISA-N 0 0 245.319 0.581 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000324124953 356744201 /nfs/dbraw/zinc/74/42/01/356744201.db2.gz HIRWKTDHZOZLGM-BDAKNGLRSA-N 0 0 210.277 0.427 10 0 BCAERN CCOC(OCC)[C@@H]1COCCC1=O ZINC000135123173 538614012 /nfs/dbraw/zinc/61/40/12/538614012.db2.gz VRNVIHKMWKMNQN-MRVPVSSYSA-N 0 0 202.250 0.991 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCO[C@@H](C)C2 ZINC000227199372 538617514 /nfs/dbraw/zinc/61/75/14/538617514.db2.gz OBTSJCGTNLUJHB-HGNGGELXSA-N 0 0 200.234 0.886 10 0 BCAERN OC[C@H]1COCCN1Cc1ccns1 ZINC000639807762 356782317 /nfs/dbraw/zinc/78/23/17/356782317.db2.gz UPAJMHCVXXGSSI-QMMMGPOBSA-N 0 0 214.290 0.336 10 0 BCAERN CO[C@]1(C(=O)N2CCCOCC2)CCOC1 ZINC000352568526 538723276 /nfs/dbraw/zinc/72/32/76/538723276.db2.gz AQRZRHDRAAJODZ-LLVKDONJSA-N 0 0 229.276 0.041 10 0 BCAERN NC(=O)c1cc(N(CCO)C2CCCC2)ccn1 ZINC000042525893 181289658 /nfs/dbraw/zinc/28/96/58/181289658.db2.gz IZMRMTDPVQTESP-UHFFFAOYSA-N 0 0 249.314 0.922 10 0 BCAERN NC(=O)c1cc(N)ccc1OC1CCOCC1 ZINC000041081843 181289832 /nfs/dbraw/zinc/28/98/32/181289832.db2.gz MBXYUBCRXAGLHZ-UHFFFAOYSA-N 0 0 236.271 0.926 10 0 BCAERN CCc1nc(=N[C@@H]2C[NH2+]CC[C@H]2C)s[n-]1 ZINC000389699138 357016421 /nfs/dbraw/zinc/01/64/21/357016421.db2.gz GJYWIFZGVJSMOH-HTQZYQBOSA-N 0 0 226.349 0.932 10 0 BCAERN CCN1C[C@H]([NH2+]C[C@@H](O)C(C)(C)C)CC1=O ZINC000391649075 357132278 /nfs/dbraw/zinc/13/22/78/357132278.db2.gz WANFFSHSZNGWPC-NXEZZACHSA-N 0 0 228.336 0.604 10 0 BCAERN CCN1C[C@H]([NH2+]C[C@H](O)C(C)(C)C)CC1=O ZINC000391649080 357132455 /nfs/dbraw/zinc/13/24/55/357132455.db2.gz WANFFSHSZNGWPC-ZJUUUORDSA-N 0 0 228.336 0.604 10 0 BCAERN Nn1c(Cc2ccncc2)n[nH]c1=S ZINC000026513754 357164940 /nfs/dbraw/zinc/16/49/40/357164940.db2.gz PSJYBEMNPZYPLD-UHFFFAOYSA-N 0 0 207.262 0.640 10 0 BCAERN C[C@@]1(O)CC[N@H+](CC(=O)[C@H]2CCOC2)C1 ZINC000300035429 357174323 /nfs/dbraw/zinc/17/43/23/357174323.db2.gz ZGKFCUZQZAFYFB-GXSJLCMTSA-N 0 0 213.277 0.049 10 0 BCAERN CC1CC(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)C1 ZINC000582372332 357117975 /nfs/dbraw/zinc/11/79/75/357117975.db2.gz KAIYQMGPFPZHOQ-RGWUEKKESA-N 0 0 224.304 0.816 10 0 BCAERN CNS(=O)(=O)c1cnc(Cl)s1 ZINC000035356355 357194903 /nfs/dbraw/zinc/19/49/03/357194903.db2.gz CNDGGMFVOBWIJN-UHFFFAOYSA-N 0 0 212.683 0.705 10 0 BCAERN COc1cccc([C@H](CO)NC(C)=O)c1 ZINC000259338076 538813877 /nfs/dbraw/zinc/81/38/77/538813877.db2.gz OXKCAYNORYHASW-NSHDSACASA-N 0 0 209.245 0.865 10 0 BCAERN Cc1c(Cl)cccc1S(=O)(=O)NN ZINC000035431027 357241357 /nfs/dbraw/zinc/24/13/57/357241357.db2.gz JFYPXJZJZTUPOU-UHFFFAOYSA-N 0 0 220.681 0.800 10 0 BCAERN C[C@@H](CN1C(=O)CCCC1=O)C(N)=S ZINC000035328330 357178374 /nfs/dbraw/zinc/17/83/74/357178374.db2.gz YICOVEVJBWCVLM-LURJTMIESA-N 0 0 214.290 0.448 10 0 BCAERN C[C@H]1CCO[C@H]1C(=O)Cc1ncnn1C ZINC000168853269 357259124 /nfs/dbraw/zinc/25/91/24/357259124.db2.gz FKRBXQNHOQOQHZ-OIBJUYFYSA-N 0 0 209.249 0.352 10 0 BCAERN CCCSCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188922247 357589878 /nfs/dbraw/zinc/58/98/78/357589878.db2.gz MWYVLTAHBPRQEP-VIFPVBQESA-N 0 0 244.360 0.867 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)COCC1CC1 ZINC000188841954 357591017 /nfs/dbraw/zinc/59/10/17/357591017.db2.gz AHLOFFCCNNRMIV-SECBINFHSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1CC=CC1 ZINC000188854157 357592406 /nfs/dbraw/zinc/59/24/06/357592406.db2.gz QQJPYPHLLXRVTL-VIFPVBQESA-N 0 0 222.288 0.690 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccccn1 ZINC000188879626 357594185 /nfs/dbraw/zinc/59/41/85/357594185.db2.gz YJFQYXKJBVTOHZ-SECBINFHSA-N 0 0 233.271 0.432 10 0 BCAERN COCCCCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188887890 357594401 /nfs/dbraw/zinc/59/44/01/357594401.db2.gz WBBNMUCLCVGZEX-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN COC(OC)C(=O)C=C(O)[C@H]1C[C@@H]1C ZINC000321537299 538871603 /nfs/dbraw/zinc/87/16/03/538871603.db2.gz TWSXEHFYMMILFV-BQBZGAKWSA-N 0 0 200.234 0.790 10 0 BCAERN COC(OC)C(=O)C=C(O)[C@H]1C[C@H]1C ZINC000321537302 538872018 /nfs/dbraw/zinc/87/20/18/538872018.db2.gz TWSXEHFYMMILFV-RQJHMYQMSA-N 0 0 200.234 0.790 10 0 BCAERN COC(OC)C(=O)C=C(O)[C@@H]1C[C@@H]1C ZINC000321537300 538872232 /nfs/dbraw/zinc/87/22/32/538872232.db2.gz TWSXEHFYMMILFV-NKWVEPMBSA-N 0 0 200.234 0.790 10 0 BCAERN Cc1ocnc1C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188936212 357604534 /nfs/dbraw/zinc/60/45/34/357604534.db2.gz LSAZVSGWUIZZPY-ZETCQYMHSA-N 0 0 237.259 0.334 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCO[C@H]1C ZINC000231349770 357613545 /nfs/dbraw/zinc/61/35/45/357613545.db2.gz ZOTNAXSSGOMLRX-YUMQZZPRSA-N 0 0 201.266 0.705 10 0 BCAERN CC[C@H](O)c1cn(C(F)(F)CO)nn1 ZINC000685945784 538886745 /nfs/dbraw/zinc/88/67/45/538886745.db2.gz ALLNBTFQZBDOTN-LURJTMIESA-N 0 0 207.180 0.263 10 0 BCAERN CC[N@@H+]1C[C@H](C(=O)[O-])[C@@H](c2cn(C)cn2)C1 ZINC000685945766 538887399 /nfs/dbraw/zinc/88/73/99/538887399.db2.gz RLYZWPGUYFHNJX-IUCAKERBSA-N 0 0 223.276 0.540 10 0 BCAERN CC(C)(O)c1cn(C(F)(F)CO)nn1 ZINC000685946964 538888741 /nfs/dbraw/zinc/88/87/41/538888741.db2.gz XVLYJNCQIINIIQ-UHFFFAOYSA-N 0 0 207.180 0.047 10 0 BCAERN COc1nsc(OC)c1CN[C@H](C)CO ZINC000685947785 538889544 /nfs/dbraw/zinc/88/95/44/538889544.db2.gz PXOSAWWWVQGBGL-ZCFIWIBFSA-N 0 0 232.305 0.631 10 0 BCAERN CC(C)NS(=O)(=O)[C@@H]1CCCC[C@@H]1C(N)=O ZINC000685948286 538890108 /nfs/dbraw/zinc/89/01/08/538890108.db2.gz GCIKWKNLDSOHEA-DTWKUNHWSA-N 0 0 248.348 0.358 10 0 BCAERN NN[C@@H]1C[C@@H](OCc2ccccc2)C[C@@H]1O ZINC000685949902 538893187 /nfs/dbraw/zinc/89/31/87/538893187.db2.gz VINVOFIDIBBZIN-UTUOFQBUSA-N 0 0 222.288 0.558 10 0 BCAERN CO[C@@H](C)CC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189483669 357638094 /nfs/dbraw/zinc/63/80/94/357638094.db2.gz NSTYJEYIPJFHEI-QMMMGPOBSA-N 0 0 240.303 0.148 10 0 BCAERN NC(=O)c1cc(Sc2nc[nH]n2)ccc1N ZINC000041670196 181292266 /nfs/dbraw/zinc/29/22/66/181292266.db2.gz MSMRLYHJKKRVPD-UHFFFAOYSA-N 0 0 235.272 0.637 10 0 BCAERN CC(C)CCNC(=O)N1CCCNC(=O)[C@H]1C ZINC000190095200 357683190 /nfs/dbraw/zinc/68/31/90/357683190.db2.gz OZMDHRFUUNTHHM-SNVBAGLBSA-N 0 0 241.335 0.953 10 0 BCAERN CCC(=O)CC[N@@H+]1CC[C@H](N2CCOCC2)C1 ZINC000190252428 357698216 /nfs/dbraw/zinc/69/82/16/357698216.db2.gz CVNAAESVFBUMED-LBPRGKRZSA-N 0 0 240.347 0.762 10 0 BCAERN COCCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190316715 357700281 /nfs/dbraw/zinc/70/02/81/357700281.db2.gz WXZSBAACAVFIIF-ZJUUUORDSA-N 0 0 215.293 0.954 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@H](C)OC ZINC000190393130 357706242 /nfs/dbraw/zinc/70/62/42/357706242.db2.gz QLGLZUAJHOJVTE-CIUDSAMLSA-N 0 0 203.282 0.809 10 0 BCAERN COCCOCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000085982634 357707352 /nfs/dbraw/zinc/70/73/52/357707352.db2.gz SXYHCLYNLNYBQH-GHMZBOCLSA-N 0 0 245.319 0.317 10 0 BCAERN CSC1(C(=O)NC[C@H]2CN(C)CCO2)CC1 ZINC000191029781 357744081 /nfs/dbraw/zinc/74/40/81/357744081.db2.gz LFISQBJMRXMBHO-VIFPVBQESA-N 0 0 244.360 0.329 10 0 BCAERN NC(=O)c1ccc(-n2ccc(N)n2)cc1 ZINC000040516809 181293467 /nfs/dbraw/zinc/29/34/67/181293467.db2.gz XHACEKAQAAEOFK-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN NC(=O)c1ccc(-n2cccn2)c(N)c1 ZINC000035331641 181292770 /nfs/dbraw/zinc/29/27/70/181292770.db2.gz NMDNFNYLRMNVKD-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN O=C(Cn1ccnc1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398759129 357881183 /nfs/dbraw/zinc/88/11/83/357881183.db2.gz GWRLGHMCBXHDFJ-QJPTWQEYSA-N 0 0 249.314 0.503 10 0 BCAERN Cn1cnc(CNCc2cn3ccccc3n2)n1 ZINC000218961719 357973687 /nfs/dbraw/zinc/97/36/87/357973687.db2.gz RIRLBDJDOCQSSO-UHFFFAOYSA-N 0 0 242.286 0.753 10 0 BCAERN CCCCS(=O)(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000392863523 259477437 /nfs/dbraw/zinc/47/74/37/259477437.db2.gz FREMZYFMVLNJKR-BDAKNGLRSA-N 0 0 248.348 0.373 10 0 BCAERN NC(=O)c1ccc(C[N@H+](CCO)C2CC2)c(N)c1 ZINC000042478486 181294841 /nfs/dbraw/zinc/29/48/41/181294841.db2.gz OUTFVPVALJPXME-UHFFFAOYSA-N 0 0 249.314 0.324 10 0 BCAERN CCn1ccnc1Cn1nnc(C2CC2)n1 ZINC000171666491 134257408 /nfs/dbraw/zinc/25/74/08/134257408.db2.gz SQVVTJXURLTIHU-UHFFFAOYSA-N 0 0 218.264 0.815 10 0 BCAERN O=C(OC[C@@]12C[C@@H]1C(=O)NC2)c1ccccc1 ZINC000584630907 358249215 /nfs/dbraw/zinc/24/92/15/358249215.db2.gz MBPYHZJMSCDXFK-MFKMUULPSA-N 0 0 231.251 0.980 10 0 BCAERN O=C1C=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1 ZINC000039223595 358220591 /nfs/dbraw/zinc/22/05/91/358220591.db2.gz XLYBLHPXFJTHBP-UHFFFAOYSA-N 0 0 218.168 0.635 10 0 BCAERN c1cnc2c(c1)c1c(c3c2OC=NC=3)=CN=CO1 ZINC000584612575 358275480 /nfs/dbraw/zinc/27/54/80/358275480.db2.gz CXLCPXQGYVSSGW-UHFFFAOYSA-N 0 0 237.218 0.552 10 0 BCAERN COC(=O)Cc1cc(N)n(-c2cc(C)n[nH]2)n1 ZINC000584612673 358276212 /nfs/dbraw/zinc/27/62/12/358276212.db2.gz WTXUKAHSLDKUSL-UHFFFAOYSA-N 0 0 235.247 0.202 10 0 BCAERN C[C@@H](O)[C@@H](NC(N)=O)c1ccc(F)cc1 ZINC000584612730 358276309 /nfs/dbraw/zinc/27/63/09/358276309.db2.gz HBWPGAZOSJABIC-HZGVNTEJSA-N 0 0 212.224 0.916 10 0 BCAERN OC1CC(O)(c2ncc(Br)cn2)C1 ZINC000584615245 358279856 /nfs/dbraw/zinc/27/98/56/358279856.db2.gz WRQSLKVCDINEJU-UHFFFAOYSA-N 0 0 245.076 0.581 10 0 BCAERN CCOC(=O)[C@@H](Cc1ccccc1)C(=O)CO ZINC000584596749 358254358 /nfs/dbraw/zinc/25/43/58/358254358.db2.gz LAEWVCPWUXRQLG-NSHDSACASA-N 0 0 236.267 0.970 10 0 BCAERN CCOC(=O)[C@]1(O)C(=O)Oc2ccccc21 ZINC000584604494 358263083 /nfs/dbraw/zinc/26/30/83/358263083.db2.gz IHKAFHXHVCIHFB-NSHDSACASA-N 0 0 222.196 0.356 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@@H](COC)C1 ZINC000172624749 134266700 /nfs/dbraw/zinc/26/67/00/134266700.db2.gz NIONBZBOCMIDGH-VHSXEESVSA-N 0 0 231.292 0.143 10 0 BCAERN [O-]C1=[NH+]N[C@@H](Cc2ccc(F)cc2)CN1 ZINC000584610689 358273816 /nfs/dbraw/zinc/27/38/16/358273816.db2.gz FPIKLZHCFAWJHW-VIFPVBQESA-N 0 0 209.224 0.554 10 0 BCAERN COC(=O)c1n[nH]c2cnc(OC)cc21 ZINC000584619559 358286115 /nfs/dbraw/zinc/28/61/15/358286115.db2.gz FFBPWQNOPWSZAB-UHFFFAOYSA-N 0 0 207.189 0.753 10 0 BCAERN O=C1CCCN1c1cnn2c1CNCC2 ZINC000584629101 358298512 /nfs/dbraw/zinc/29/85/12/358298512.db2.gz BWXAHVKXKOWFIR-UHFFFAOYSA-N 0 0 206.249 0.113 10 0 BCAERN COC(=O)c1ccc(-[n+]2cc(=O)o[n-]2)cc1 ZINC000584629787 358298929 /nfs/dbraw/zinc/29/89/29/358298929.db2.gz UVOJYCBMTLEJIE-UHFFFAOYSA-O 0 0 221.192 0.031 10 0 BCAERN Cn1cc(N)c(N2CCC(C)(C)C2=O)n1 ZINC000584630399 358299713 /nfs/dbraw/zinc/29/97/13/358299713.db2.gz ZSFXBTBRTLEIKI-UHFFFAOYSA-N 0 0 208.265 0.765 10 0 BCAERN C=CC(=O)OCC(C)(CCO)COC(=O)C=C ZINC000584651665 358306828 /nfs/dbraw/zinc/30/68/28/358306828.db2.gz DFUFFISLENIUBY-UHFFFAOYSA-N 0 0 242.271 0.834 10 0 BCAERN C[NH2+][C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000584656756 358308423 /nfs/dbraw/zinc/30/84/23/358308423.db2.gz GHZMMZILCUWXOJ-WCBMZHEXSA-N 0 0 236.271 0.478 10 0 BCAERN COC(=O)[C@H]1C(=O)CC(=O)CC12CCOCC2 ZINC000584631885 358314216 /nfs/dbraw/zinc/31/42/16/358314216.db2.gz ZGGDCJHFHVCZDF-SNVBAGLBSA-N 0 0 240.255 0.504 10 0 BCAERN CN(C)C(=O)[C@@H](O)COCc1ccccc1 ZINC000584657657 358309328 /nfs/dbraw/zinc/30/93/28/358309328.db2.gz BFIAPEDJENHSND-NSHDSACASA-N 0 0 223.272 0.652 10 0 BCAERN CO[C@@H]1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC ZINC000584657758 358309599 /nfs/dbraw/zinc/30/95/99/358309599.db2.gz HLLZDTWLBNXZFP-VAPHQMJDSA-N 0 0 232.276 0.913 10 0 BCAERN C[C@H]1c2c(n(C)c(=O)n(C)c2=O)C(=[NH2+])C1(C)C ZINC000584659667 358311300 /nfs/dbraw/zinc/31/13/00/358311300.db2.gz QYXXBCPBKQJDFE-LURJTMIESA-N 0 0 235.287 0.595 10 0 BCAERN COC(=O)C1=C[C@@]2(C)OC[C@H](C(C)C)N2C1=O ZINC000584659669 358311410 /nfs/dbraw/zinc/31/14/10/358311410.db2.gz PJEURVCXMFQVDE-BXKDBHETSA-N 0 0 239.271 0.699 10 0 BCAERN O=c1c2n[nH]cc2nnn1Cc1cccc(F)c1 ZINC000584660429 358311859 /nfs/dbraw/zinc/31/18/59/358311859.db2.gz GQNCYHNKSLBXLM-UHFFFAOYSA-N 0 0 245.217 0.702 10 0 BCAERN O=c1c2n[nH]cc2nnn1Cc1ccccc1F ZINC000584660427 358311959 /nfs/dbraw/zinc/31/19/59/358311959.db2.gz GPWQFHWHLQPBPT-UHFFFAOYSA-N 0 0 245.217 0.702 10 0 BCAERN COC(=O)NCNC(=O)OC(C)(C)C ZINC000584645091 358330237 /nfs/dbraw/zinc/33/02/37/358330237.db2.gz RQVTVYWGPJZNHN-UHFFFAOYSA-N 0 0 204.226 0.825 10 0 BCAERN CCNc1cc(S(C)(=O)=O)ncn1 ZINC000584645118 358330266 /nfs/dbraw/zinc/33/02/66/358330266.db2.gz VASKXYSNWKIMED-UHFFFAOYSA-N 0 0 201.251 0.312 10 0 BCAERN CCN(CC)c1cncc(S(C)(=O)=O)n1 ZINC000584645027 358330269 /nfs/dbraw/zinc/33/02/69/358330269.db2.gz QEUCZXJMPZTAEZ-UHFFFAOYSA-N 0 0 229.305 0.726 10 0 BCAERN COC(=O)c1ccc(Cl)c(=O)n1OC ZINC000584645506 358330911 /nfs/dbraw/zinc/33/09/11/358330911.db2.gz SHXAFQIQEVMMEZ-UHFFFAOYSA-N 0 0 217.608 0.347 10 0 BCAERN COC1(c2cc(=O)cc(NCCO)[nH]2)COC1 ZINC000584636943 358322213 /nfs/dbraw/zinc/32/22/13/358322213.db2.gz KVLUXDYTWIGDRA-UHFFFAOYSA-N 0 0 240.259 0.063 10 0 BCAERN CCCn1cc(O)c(=O)n(CCC)c1=O ZINC000584638797 358324479 /nfs/dbraw/zinc/32/44/79/358324479.db2.gz OYCLPLWFOQVXPV-UHFFFAOYSA-N 0 0 212.249 0.536 10 0 BCAERN NC(=O)c1ccc(N)c(NC[C@H](O)C2CC2)c1 ZINC000103965194 181297550 /nfs/dbraw/zinc/29/75/50/181297550.db2.gz HNPMNJRABIPPAV-NSHDSACASA-N 0 0 235.287 0.551 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000227903238 358365950 /nfs/dbraw/zinc/36/59/50/358365950.db2.gz UUEICQYUTAVEEM-LLVKDONJSA-N 0 0 245.319 0.713 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000227903332 358366222 /nfs/dbraw/zinc/36/62/22/358366222.db2.gz SNHIZOWDZNJLKD-MNOVXSKESA-N 0 0 247.335 0.817 10 0 BCAERN C[C@@H](C(=O)[O-])C(=O)N1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000229339552 358402324 /nfs/dbraw/zinc/40/23/24/358402324.db2.gz WUNDFNBAXHIHOH-NXEZZACHSA-N 0 0 240.303 0.404 10 0 BCAERN CCCC[C@@H](NC(=O)C[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000042170906 358518092 /nfs/dbraw/zinc/51/80/92/358518092.db2.gz ZFTKCYDYUVKUFG-NXEZZACHSA-N 0 0 242.319 0.888 10 0 BCAERN CCOC(=O)CCC(=O)C1OCCO1 ZINC000231436642 358419665 /nfs/dbraw/zinc/41/96/65/358419665.db2.gz LZSFWNCBRVKWFH-UHFFFAOYSA-N 0 0 202.206 0.272 10 0 BCAERN Cc1cc(NS(=O)(=O)NC(C)C)[nH]n1 ZINC000160781782 358548144 /nfs/dbraw/zinc/54/81/44/358548144.db2.gz IIFFGBQRHKFELC-UHFFFAOYSA-N 0 0 218.282 0.373 10 0 BCAERN CCOC(=O)[C@@H](N)C(=O)N[C@H](C)C1CCCC1 ZINC000224126063 358530421 /nfs/dbraw/zinc/53/04/21/358530421.db2.gz FLIGESCFPNXCEZ-SCZZXKLOSA-N 0 0 242.319 0.572 10 0 BCAERN COC(=O)CC[NH+]1[C@H](C)COC[C@H]1C ZINC000133196599 358747111 /nfs/dbraw/zinc/74/71/11/358747111.db2.gz HHEJXPXDMJWFGR-RKDXNWHRSA-N 0 0 201.266 0.659 10 0 BCAERN Cc1cscc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000134922327 358810434 /nfs/dbraw/zinc/81/04/34/358810434.db2.gz LQIUBKAZJDLBLE-MRVPVSSYSA-N 0 0 238.312 0.809 10 0 BCAERN CC1(C)C(CNC(=O)[C@H]2CNC(=O)C2)C1(C)C ZINC000134922132 358810618 /nfs/dbraw/zinc/81/06/18/358810618.db2.gz PQOWNOXQGKEGNG-MRVPVSSYSA-N 0 0 238.331 0.921 10 0 BCAERN CC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000134047279 358778156 /nfs/dbraw/zinc/77/81/56/358778156.db2.gz BUNOYBWXSQDFRS-SECBINFHSA-N 0 0 222.292 0.852 10 0 BCAERN NC(=O)C1CCN(C(=O)[C@@H]2C[C@@H]2C2CC2)CC1 ZINC000176434261 134291905 /nfs/dbraw/zinc/29/19/05/134291905.db2.gz CBCHPZOCIVSYFT-GHMZBOCLSA-N 0 0 236.315 0.756 10 0 BCAERN CC[C@H](N)C(=O)N=S1(=O)CCCC1 ZINC000306150110 358876852 /nfs/dbraw/zinc/87/68/52/358876852.db2.gz FTEVZEDXGYROMH-ZETCQYMHSA-N 0 0 204.295 0.512 10 0 BCAERN CSc1cncc(N[C@@H]2C[C@@H]2CO)n1 ZINC000306151773 358918090 /nfs/dbraw/zinc/91/80/90/358918090.db2.gz DHFVOFSXJPKKKW-RNFRBKRXSA-N 0 0 211.290 0.991 10 0 BCAERN CCOCCOCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000056971771 358901031 /nfs/dbraw/zinc/90/10/31/358901031.db2.gz IZGDLILWBIZDOH-MNOVXSKESA-N 0 0 245.319 0.723 10 0 BCAERN O=C([O-])[C@H]1CS[C@H]([C@H]2CCSC2)[NH2+]1 ZINC000300336617 358962429 /nfs/dbraw/zinc/96/24/29/358962429.db2.gz AXGHVULUVHTPRB-RRKCRQDMSA-N 0 0 219.331 0.855 10 0 BCAERN O=C([O-])[C@H]1CS[C@@H]([C@H]2CCOC2)[NH2+]1 ZINC000300338639 358963939 /nfs/dbraw/zinc/96/39/39/358963939.db2.gz JNDVBUWGWNJCBW-XVMARJQXSA-N 0 0 203.263 0.139 10 0 BCAERN O=Cc1cc(N2CC[C@](O)(CO)C2)cs1 ZINC000306168557 358977299 /nfs/dbraw/zinc/97/72/99/358977299.db2.gz JURVMFUGQAGUJR-SNVBAGLBSA-N 0 0 227.285 0.494 10 0 BCAERN C[C@@](N)(CO)c1nc(C(F)(F)F)no1 ZINC000306159350 358955055 /nfs/dbraw/zinc/95/50/55/358955055.db2.gz FFLCCVVMQUSQER-RXMQYKEDSA-N 0 0 211.143 0.255 10 0 BCAERN CSC1([C@@H]2OC(N)=NC2=O)CCC1 ZINC000306194138 359022542 /nfs/dbraw/zinc/02/25/42/359022542.db2.gz LVWHMDKEJFDWST-RXMQYKEDSA-N 0 0 200.263 0.512 10 0 BCAERN CCS(=O)(=O)[C@@H]1CCCCNC1=O ZINC000306195923 359024073 /nfs/dbraw/zinc/02/40/73/359024073.db2.gz PIVJLJCMSALYPK-SSDOTTSWSA-N 0 0 205.279 0.090 10 0 BCAERN Nc1nccc(C(=O)NCCF)c1F ZINC000306196316 359025360 /nfs/dbraw/zinc/02/53/60/359025360.db2.gz PLMWMDKTVNDOLH-UHFFFAOYSA-N 0 0 201.176 0.502 10 0 BCAERN Cn1cc(Br)cc(C(N)=S)c1=O ZINC000306174611 358982396 /nfs/dbraw/zinc/98/23/96/358982396.db2.gz HCUPCBDMQHTNMP-UHFFFAOYSA-N 0 0 247.117 0.782 10 0 BCAERN N#CNC(=O)c1ncncc1Br ZINC000306192284 359016154 /nfs/dbraw/zinc/01/61/54/359016154.db2.gz JIQVQXHEPRSRHD-UHFFFAOYSA-N 0 0 227.021 0.450 10 0 BCAERN COCCOCCNC(=O)N[C@H](C)C(C)C ZINC000079122336 325443626 /nfs/dbraw/zinc/44/36/26/325443626.db2.gz LZAHEVAZROPRNK-SNVBAGLBSA-N 0 0 232.324 0.993 10 0 BCAERN Cn1ncnc1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000246979398 359180409 /nfs/dbraw/zinc/18/04/09/359180409.db2.gz SHMDGKPATHUCGC-GHMZBOCLSA-N 0 0 236.319 0.959 10 0 BCAERN COC[C@@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000247160851 359198166 /nfs/dbraw/zinc/19/81/66/359198166.db2.gz ZHYBBFXHMTWVKJ-BBBLOLIVSA-N 0 0 215.293 0.905 10 0 BCAERN NC(=O)c1cc(Br)c(C(N)=O)o1 ZINC000306205027 359294363 /nfs/dbraw/zinc/29/43/63/359294363.db2.gz XTYMDWXSPMGASX-UHFFFAOYSA-N 0 0 233.021 0.240 10 0 BCAERN O=C1CC[C@@H](COc2ccc(F)nc2)N1 ZINC000306210615 359303932 /nfs/dbraw/zinc/30/39/32/359303932.db2.gz IZYDPYKFCYDPSZ-ZETCQYMHSA-N 0 0 210.208 0.878 10 0 BCAERN CN([C@@H]1CCOC1)S(=O)(=O)C(F)F ZINC000306212015 359305273 /nfs/dbraw/zinc/30/52/73/359305273.db2.gz VGDIUCICRUWBRL-RXMQYKEDSA-N 0 0 215.221 0.260 10 0 BCAERN C[C@H]1OCC[N@H+](CC2CCC2)[C@H]1C(=O)[O-] ZINC000306212381 359306425 /nfs/dbraw/zinc/30/64/25/359306425.db2.gz VNWYAXXEVIGFLK-PSASIEDQSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1CN[C@@H](C2CCC2)CS1(=O)=O ZINC000306218244 359335790 /nfs/dbraw/zinc/33/57/90/359335790.db2.gz FECYKLFDDKIOLJ-VXNVDRBHSA-N 0 0 203.307 0.562 10 0 BCAERN CC[C@@H](O)C(=O)N1CCCSCC1 ZINC000306221868 359343392 /nfs/dbraw/zinc/34/33/92/359343392.db2.gz JSWOTFFAAUGVRD-MRVPVSSYSA-N 0 0 203.307 0.723 10 0 BCAERN C[C@@H]([NH3+])[C@@]1(CC(=O)[O-])COCC1(C)C ZINC000306221875 359343536 /nfs/dbraw/zinc/34/35/36/359343536.db2.gz JTPSFZLZYDSLIQ-GMSGAONNSA-N 0 0 201.266 0.851 10 0 BCAERN CCC1(O)CN(Cc2cnc(N)s2)C1 ZINC000306222127 359344391 /nfs/dbraw/zinc/34/43/91/359344391.db2.gz QLNRPYJHWZWQHM-UHFFFAOYSA-N 0 0 213.306 0.682 10 0 BCAERN NC(=S)N[C@@H]1COc2ccccc2C1 ZINC000306223800 359347585 /nfs/dbraw/zinc/34/75/85/359347585.db2.gz ZAZUFSSVOKMJIC-QMMMGPOBSA-N 0 0 208.286 0.823 10 0 BCAERN Cc1cc([C@@H]2NCC(=O)NC2=O)cs1 ZINC000306224748 359349374 /nfs/dbraw/zinc/34/93/74/359349374.db2.gz KZWZKVKFXIPTDV-QMMMGPOBSA-N 0 0 210.258 0.344 10 0 BCAERN Nc1cnc(N2CCC(F)(F)C2)cn1 ZINC000306245015 359432665 /nfs/dbraw/zinc/43/26/65/359432665.db2.gz UQROECATQNPGRO-UHFFFAOYSA-N 0 0 200.192 0.904 10 0 BCAERN CNC(=O)[C@@H](C)[NH2+][C@@H]1CCOC1(C)C ZINC000306246186 359432810 /nfs/dbraw/zinc/43/28/10/359432810.db2.gz VMAFVOXLNQWLGH-HTQZYQBOSA-N 0 0 200.282 0.278 10 0 BCAERN C[C@H]1CN(CCC(F)F)C(=O)NC1=O ZINC000306239077 359396646 /nfs/dbraw/zinc/39/66/46/359396646.db2.gz JQTOYMGZWURJAF-YFKPBYRVSA-N 0 0 206.192 0.830 10 0 BCAERN O=C(N[C@@H]1CCCSC1)[C@H]1CCO1 ZINC000306298541 359541580 /nfs/dbraw/zinc/54/15/80/359541580.db2.gz XUVWGSQTKHZZER-HTQZYQBOSA-N 0 0 201.291 0.787 10 0 BCAERN COCc1noc([C@@H]2CSCN2)n1 ZINC000306293247 359530347 /nfs/dbraw/zinc/53/03/47/359530347.db2.gz WPXMQTZEPAAYSX-YFKPBYRVSA-N 0 0 201.251 0.551 10 0 BCAERN O=C1CSC(N2CC[C@H](CO)C2)=N1 ZINC000306301623 359580242 /nfs/dbraw/zinc/58/02/42/359580242.db2.gz LIZBYQQWFHPCKM-LURJTMIESA-N 0 0 200.263 0.667 10 0 BCAERN Cc1c(Br)ccc(=O)n1CC(N)=O ZINC000306319656 359601660 /nfs/dbraw/zinc/60/16/60/359601660.db2.gz SMOFXARFGGTMNQ-UHFFFAOYSA-N 0 0 245.076 0.405 10 0 BCAERN C[C@@H](CCO)Nc1ncc(F)c(N)n1 ZINC000306320130 359603814 /nfs/dbraw/zinc/60/38/14/359603814.db2.gz BPHXMSQFCUPZLJ-YFKPBYRVSA-N 0 0 200.217 0.381 10 0 BCAERN CCc1nnc(CSC[C@H](O)CO)s1 ZINC000612021244 359605169 /nfs/dbraw/zinc/60/51/69/359605169.db2.gz IPFKTUDNOYLXOL-ZCFIWIBFSA-N 0 0 234.346 0.687 10 0 BCAERN Cc1n[nH]cc1NS(=O)(=O)C1CC1 ZINC000306326063 359609942 /nfs/dbraw/zinc/60/99/42/359609942.db2.gz WXBOHFYVPPFFBZ-UHFFFAOYSA-N 0 0 201.251 0.622 10 0 BCAERN CC(C)S(=O)(=O)c1cnccc1N ZINC000306339432 359643820 /nfs/dbraw/zinc/64/38/20/359643820.db2.gz JQUCFOWFJBSNIG-UHFFFAOYSA-N 0 0 200.263 0.846 10 0 BCAERN CCc1ncc(C[NH2+][C@H]2CCOC[C@@H]2O)s1 ZINC000623765765 359664329 /nfs/dbraw/zinc/66/43/29/359664329.db2.gz WYLBWARNXILKHZ-UWVGGRQHSA-N 0 0 242.344 0.945 10 0 BCAERN O=[S@]1CC[C@@H](Nc2ncns2)C1 ZINC000306353556 359679917 /nfs/dbraw/zinc/67/99/17/359679917.db2.gz AYUXPJBALMGOPZ-KQDJYFMNSA-N 0 0 203.292 0.471 10 0 BCAERN CNc1nc(Cl)nc(NCCF)n1 ZINC000306368965 359699209 /nfs/dbraw/zinc/69/92/09/359699209.db2.gz CJOBFMKOVRNCQC-UHFFFAOYSA-N 0 0 205.624 0.948 10 0 BCAERN C[C@@H]1C[C@H]1[C@H]1CS(=O)(=O)CCCN1 ZINC000306390843 359754677 /nfs/dbraw/zinc/75/46/77/359754677.db2.gz XPPDEKXQQBUVKD-IWSPIJDZSA-N 0 0 203.307 0.419 10 0 BCAERN CC1(C)CC[C@H](CN2C[C@H](O)CO2)O1 ZINC000306401732 359784366 /nfs/dbraw/zinc/78/43/66/359784366.db2.gz QAMACNHVZBGEJF-DTWKUNHWSA-N 0 0 201.266 0.552 10 0 BCAERN Clc1nncn1C1COCCOC1 ZINC000306394189 359760705 /nfs/dbraw/zinc/76/07/05/359760705.db2.gz MMQOBOGUGFTXPM-UHFFFAOYSA-N 0 0 203.629 0.519 10 0 BCAERN NC(=O)CNc1cccc(Br)c1N ZINC000306398109 359762695 /nfs/dbraw/zinc/76/26/95/359762695.db2.gz JDSCVCUYUNCKCI-UHFFFAOYSA-N 0 0 244.092 0.929 10 0 BCAERN C[C@H]1[C@](O)(CC2CC2)CCS1(=O)=O ZINC000306414883 359820727 /nfs/dbraw/zinc/82/07/27/359820727.db2.gz XXXJYTQASYMROR-IONNQARKSA-N 0 0 204.291 0.725 10 0 BCAERN C[C@@H]1[C@](O)(CC2CC2)CCS1(=O)=O ZINC000306414886 359820801 /nfs/dbraw/zinc/82/08/01/359820801.db2.gz XXXJYTQASYMROR-VXNVDRBHSA-N 0 0 204.291 0.725 10 0 BCAERN C[C@@H]1[C@H](C2CCC2)NCCS1(=O)=O ZINC000306415390 359828819 /nfs/dbraw/zinc/82/88/19/359828819.db2.gz VIKRDALPFGMEKU-VXNVDRBHSA-N 0 0 203.307 0.562 10 0 BCAERN C[C@@]1(O)CCN(C2=NC(=O)CS2)C1 ZINC000306420454 359838212 /nfs/dbraw/zinc/83/82/12/359838212.db2.gz ZNQDJFKZWUZFKO-MRVPVSSYSA-N 0 0 200.263 0.810 10 0 BCAERN COC[C@H](OC)C(=O)NC[C@@H](O)C(C)(C)C ZINC000612419157 359842813 /nfs/dbraw/zinc/84/28/13/359842813.db2.gz BACMTSSBKKFLMI-DTWKUNHWSA-N 0 0 233.308 0.171 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(N)cn1 ZINC000578533588 366593507 /nfs/dbraw/zinc/59/35/07/366593507.db2.gz WBNZCKFMIPWTAT-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN Cc1ccsc1CNC(=O)[C@H]1COCCN1 ZINC000087309073 359906643 /nfs/dbraw/zinc/90/66/43/359906643.db2.gz ZJEDIWUBMPJAHB-SECBINFHSA-N 0 0 240.328 0.661 10 0 BCAERN C[C@@H]1N[C@H](c2ncc(Cl)s2)NC1=O ZINC000306433969 359928515 /nfs/dbraw/zinc/92/85/15/359928515.db2.gz YMYGCMUPOVWPLF-UCORVYFPSA-N 0 0 217.681 0.903 10 0 BCAERN NC(=O)C(=O)Nc1cncc(Br)c1 ZINC000306435986 359936437 /nfs/dbraw/zinc/93/64/37/359936437.db2.gz GAGGJALBXKURFT-UHFFFAOYSA-N 0 0 244.048 0.268 10 0 BCAERN COC(=O)[C@@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306460003 360058234 /nfs/dbraw/zinc/05/82/34/360058234.db2.gz FGPFKBOXSVVVFM-IYSWYEEDSA-N 0 0 228.166 0.632 10 0 BCAERN Nc1ccc(Cl)cc1NC(CO)CO ZINC000228412488 360142491 /nfs/dbraw/zinc/14/24/91/360142491.db2.gz JZSNYGYUZVTCDF-UHFFFAOYSA-N 0 0 216.668 0.687 10 0 BCAERN CC(C)CCC(=O)N1CCOC[C@H]1C(N)=O ZINC000091779204 360129518 /nfs/dbraw/zinc/12/95/18/360129518.db2.gz OJEMERRWLDLQPZ-VIFPVBQESA-N 0 0 228.292 0.135 10 0 BCAERN CC(C)CCN1CCOC[C@H]1C(N)=O ZINC000092228947 360156902 /nfs/dbraw/zinc/15/69/02/360156902.db2.gz NEQKDEHVYZNDEW-VIFPVBQESA-N 0 0 200.282 0.219 10 0 BCAERN CC(C)O[N-]C(=O)[C@@H]1CSCC[NH2+]1 ZINC000306485402 360161311 /nfs/dbraw/zinc/16/13/11/360161311.db2.gz NLUWKJQMBWOMHW-ZETCQYMHSA-N 0 0 204.295 0.148 10 0 BCAERN Nc1cnc(N2CCC[S@@](=O)CC2)s1 ZINC000306488474 360185087 /nfs/dbraw/zinc/18/50/87/360185087.db2.gz RPWLXQKJZRMGKN-CQSZACIVSA-N 0 0 231.346 0.684 10 0 BCAERN CC1(C)CCN(C(N)=O)CC[S@]1=O ZINC000306491069 360206297 /nfs/dbraw/zinc/20/62/97/360206297.db2.gz VSALYRBVCKGBDO-CYBMUJFWSA-N 0 0 204.295 0.298 10 0 BCAERN NS(=O)(=O)c1cnc2c(n1)CCCC2 ZINC000306497558 360227722 /nfs/dbraw/zinc/22/77/22/360227722.db2.gz BDWZXZLGHJAKKY-UHFFFAOYSA-N 0 0 213.262 0.003 10 0 BCAERN O=S(=O)(NO)c1cc(F)cc(F)c1 ZINC000306498308 360237438 /nfs/dbraw/zinc/23/74/38/360237438.db2.gz UBMRKDIELWOXDI-UHFFFAOYSA-N 0 0 209.173 0.632 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2C[C@H]3CC[C@@H]2O3)nc1 ZINC000158726473 181300203 /nfs/dbraw/zinc/30/02/03/181300203.db2.gz KKVVHYASZXEWME-BBBLOLIVSA-N 0 0 233.271 0.912 10 0 BCAERN COC[C@@H](OC)C(=O)N1CCC[C@@H]1CCCO ZINC000613034246 360284631 /nfs/dbraw/zinc/28/46/31/360284631.db2.gz QMUZIVHGVDFJNL-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN COc1ccc([C@H]2NC(=O)[C@H]3COCCN32)cc1 ZINC000093883483 360286342 /nfs/dbraw/zinc/28/63/42/360286342.db2.gz GAVYXSJGCYXGEU-NEPJUHHUSA-N 0 0 248.282 0.524 10 0 BCAERN CNS(=O)(=O)N1CCCC[C@H](F)C1 ZINC000306511281 360336867 /nfs/dbraw/zinc/33/68/67/360336867.db2.gz MQIUAWMAQIMMDE-ZETCQYMHSA-N 0 0 210.274 0.275 10 0 BCAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@H]2CCCC[C@H]21 ZINC000306519863 360343228 /nfs/dbraw/zinc/34/32/28/360343228.db2.gz JLSCDRQYRSERNY-OPRDCNLKSA-N 0 0 213.277 0.696 10 0 BCAERN CS(=O)(=O)c1c(N)cncc1Cl ZINC000306506403 360308345 /nfs/dbraw/zinc/30/83/45/360308345.db2.gz VKEJXURMBWSZOG-UHFFFAOYSA-N 0 0 206.654 0.721 10 0 BCAERN O=C(Cn1ccnc1)NC[C@H]1CCC[C@H]1O ZINC000309439313 491148304 /nfs/dbraw/zinc/14/83/04/491148304.db2.gz ZCZYIGCWZOZGPB-NXEZZACHSA-N 0 0 223.276 0.160 10 0 BCAERN CC(C)[S@@](=O)N1C[C@@H](C)O[C@@H](CO)C1 ZINC000306536876 360399418 /nfs/dbraw/zinc/39/94/18/360399418.db2.gz HXDQCORJDORRMY-RFXMVYNHSA-N 0 0 221.322 0.140 10 0 BCAERN Cc1nnc(CN[C@@H]2CCOC2=O)s1 ZINC000306538414 360399683 /nfs/dbraw/zinc/39/96/83/360399683.db2.gz MJGIYWSGUUDRRC-ZCFIWIBFSA-N 0 0 213.262 0.252 10 0 BCAERN Cc1cc([C@H](O)c2cnn(C)n2)sn1 ZINC000306536659 360395550 /nfs/dbraw/zinc/39/55/50/360395550.db2.gz HJJJQJGWEXTHFO-MRVPVSSYSA-N 0 0 210.262 0.662 10 0 BCAERN Cn1nnnc1CNc1nccnc1Cl ZINC000306534884 360398012 /nfs/dbraw/zinc/39/80/12/360398012.db2.gz FKGKMHXJTCJQFX-UHFFFAOYSA-N 0 0 225.643 0.266 10 0 BCAERN O=C([O-])[C@]1([NH+]2CCNCC2)CC[C@@H]2C[C@@H]21 ZINC000306522199 360359644 /nfs/dbraw/zinc/35/96/44/360359644.db2.gz PDBACZTVBAGPHQ-YWVKMMECSA-N 0 0 210.277 0.145 10 0 BCAERN NCC(F)(F)CN1C[C@H]2CC[C@@H](C1)O2 ZINC000306562892 360439982 /nfs/dbraw/zinc/43/99/82/360439982.db2.gz VAILCBZJMODSON-OCAPTIKFSA-N 0 0 206.236 0.444 10 0 BCAERN NNC(=S)N[C@@H]1CCCCC1(F)F ZINC000306562819 360440071 /nfs/dbraw/zinc/44/00/71/360440071.db2.gz CUFLRQGWLGDOGF-RXMQYKEDSA-N 0 0 209.265 0.902 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)[C@H]1CCCO1 ZINC000306569740 360448739 /nfs/dbraw/zinc/44/87/39/360448739.db2.gz XEEUBWKUAVRXIP-JEZHCXPESA-N 0 0 200.234 0.886 10 0 BCAERN Nc1nccnc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000614141838 363732860 /nfs/dbraw/zinc/73/28/60/363732860.db2.gz CNHFLPWNSNWAHN-HTQZYQBOSA-N 0 0 236.275 0.092 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cnccn1 ZINC000614141204 363732895 /nfs/dbraw/zinc/73/28/95/363732895.db2.gz LRLMBSTYOKHFKO-IUCAKERBSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccn[nH]1 ZINC000614143946 363733967 /nfs/dbraw/zinc/73/39/67/363733967.db2.gz LDLKSOQOALUPQJ-YUMQZZPRSA-N 0 0 209.249 0.443 10 0 BCAERN CC[C@@H](C(N)=O)n1cc(Cl)c(N)n1 ZINC000069759768 360407820 /nfs/dbraw/zinc/40/78/20/360407820.db2.gz CMUBNHDHOWHNND-YFKPBYRVSA-N 0 0 202.645 0.555 10 0 BCAERN CNC(=O)[C@H](C)n1cc(Cl)c(N)n1 ZINC000069759786 360408139 /nfs/dbraw/zinc/40/81/39/360408139.db2.gz QXJILAXLRSDPCI-BYPYZUCNSA-N 0 0 202.645 0.426 10 0 BCAERN CSCCNc1cncc2nncn21 ZINC000306541477 360410327 /nfs/dbraw/zinc/41/03/27/360410327.db2.gz PRMWMENZEPKUGT-UHFFFAOYSA-N 0 0 209.278 0.899 10 0 BCAERN C[C@@H]1SCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000306545550 360414170 /nfs/dbraw/zinc/41/41/70/360414170.db2.gz CNQGMLZRQBHTAX-WHFBIAKZSA-N 0 0 217.319 0.927 10 0 BCAERN CC(C)(C)OC(=O)NC1CNC(=O)NC1 ZINC000306545967 360415395 /nfs/dbraw/zinc/41/53/95/360415395.db2.gz BCMMWKFWSJPUFS-UHFFFAOYSA-N 0 0 215.253 0.397 10 0 BCAERN Cn1cncc1[C@H](NN)c1ccns1 ZINC000306548109 360418648 /nfs/dbraw/zinc/41/86/48/360418648.db2.gz BHGNGCKJDRRMBU-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN Cc1nnc(C(=O)C[C@@H]2CCOC2)n1C ZINC000306555229 360427698 /nfs/dbraw/zinc/42/76/98/360427698.db2.gz FIXCTMIMOOUUBG-QMMMGPOBSA-N 0 0 209.249 0.733 10 0 BCAERN Cc1nnsc1C[C@H]1COCCC1=O ZINC000306554658 360427722 /nfs/dbraw/zinc/42/77/22/360427722.db2.gz BVQDGRUULVWUOJ-ZETCQYMHSA-N 0 0 212.274 0.995 10 0 BCAERN C[C@H]1[C@@](O)(C(F)F)CCS1(=O)=O ZINC000306556944 360428899 /nfs/dbraw/zinc/42/88/99/360428899.db2.gz IVCXSNDAMZDWQE-UJURSFKZSA-N 0 0 200.206 0.190 10 0 BCAERN CC[C@@H]1NCN([C@@H]2CCSC2)C1=O ZINC000231468119 360433354 /nfs/dbraw/zinc/43/33/54/360433354.db2.gz XJRXWDDADSQZFI-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN Cc1ccc(C)n1C[C@H](C)S(N)(=O)=O ZINC000306589884 360495343 /nfs/dbraw/zinc/49/53/43/360495343.db2.gz USAVBCZAMDBADG-VIFPVBQESA-N 0 0 216.306 0.782 10 0 BCAERN O=C(C[C@H]1CCOC1)[C@H]1COCCO1 ZINC000306575605 360464854 /nfs/dbraw/zinc/46/48/54/360464854.db2.gz JQKOIFBVMRBDIP-PSASIEDQSA-N 0 0 200.234 0.398 10 0 BCAERN OC[C@@]1(Cc2csnn2)CCOC1 ZINC000306601691 360526273 /nfs/dbraw/zinc/52/62/73/360526273.db2.gz KEZVNBDEYVPQBL-QMMMGPOBSA-N 0 0 200.263 0.480 10 0 BCAERN CC(=O)c1cn(C(F)F)c(=O)n(C)c1=O ZINC000306602968 360528966 /nfs/dbraw/zinc/52/89/66/360528966.db2.gz DCYRLKCYFWXMLC-UHFFFAOYSA-N 0 0 218.159 0.145 10 0 BCAERN CCS(=O)(=O)c1ncc(F)cc1N ZINC000306602196 360531491 /nfs/dbraw/zinc/53/14/91/360531491.db2.gz CUBNINAFQVKALE-UHFFFAOYSA-N 0 0 204.226 0.597 10 0 BCAERN Cn1cnc([C@@H](O)Cc2csnn2)c1 ZINC000306603527 360531746 /nfs/dbraw/zinc/53/17/46/360531746.db2.gz XSCLLCBCHXEMBZ-QMMMGPOBSA-N 0 0 210.262 0.548 10 0 BCAERN NC(=O)NCCNc1nccnc1Cl ZINC000133419824 360532538 /nfs/dbraw/zinc/53/25/38/360532538.db2.gz QCGURWBSQCXIQN-UHFFFAOYSA-N 0 0 215.644 0.210 10 0 BCAERN C[C@@H]1[C@@](O)(c2ccns2)CCS1(=O)=O ZINC000306595785 360517365 /nfs/dbraw/zinc/51/73/65/360517365.db2.gz YFTQVBGJRSYQCL-HTRCEHHLSA-N 0 0 233.314 0.538 10 0 BCAERN NC(=O)c1ccc2c(c1)nc1n(c2=O)CCCC1 ZINC000006738649 181301991 /nfs/dbraw/zinc/30/19/91/181301991.db2.gz NOMHNPJJMVFSIE-UHFFFAOYSA-N 0 0 243.266 0.832 10 0 BCAERN CN(C[C@@H]1CCCOC1)C1=NC(=O)CS1 ZINC000306609419 360587729 /nfs/dbraw/zinc/58/77/29/360587729.db2.gz KGLHZDVPIQATMX-QMMMGPOBSA-N 0 0 228.317 0.974 10 0 BCAERN NC(=O)c1cccc(CNC2COC2)c1 ZINC000087194552 181302813 /nfs/dbraw/zinc/30/28/13/181302813.db2.gz OXMVXDLPGCMDNO-UHFFFAOYSA-N 0 0 206.245 0.274 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2NC[C@]2(F)C1 ZINC000238184771 360685132 /nfs/dbraw/zinc/68/51/32/360685132.db2.gz BGSMRSVTXDUMBG-XVKPBYJWSA-N 0 0 216.256 0.917 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC[C@]2(F)C1 ZINC000238211063 360709352 /nfs/dbraw/zinc/70/93/52/360709352.db2.gz BGSMRSVTXDUMBG-XCBNKYQSSA-N 0 0 216.256 0.917 10 0 BCAERN NC(=O)c1cnc(-c2ccc(F)cc2)nc1N ZINC000076900048 181308564 /nfs/dbraw/zinc/30/85/64/181308564.db2.gz IXSXGOLXUUBQIB-UHFFFAOYSA-N 0 0 232.218 0.964 10 0 BCAERN NC(=O)c1cnc2nc3ccccc3n2c1 ZINC000072416193 181308270 /nfs/dbraw/zinc/30/82/70/181308270.db2.gz IXMAJJNIBYKDHZ-UHFFFAOYSA-N 0 0 212.212 0.981 10 0 BCAERN NC(=O)c1[nH]cnc1NCc1ccncc1 ZINC000004344028 181313248 /nfs/dbraw/zinc/31/32/48/181313248.db2.gz WGHJILZJKTWRMO-UHFFFAOYSA-N 0 0 217.232 0.516 10 0 BCAERN NC(=O)c1nc2c(Cl)cccn2c1N ZINC000082696138 181313208 /nfs/dbraw/zinc/31/32/08/181313208.db2.gz SFNHYOHFQNMQAV-UHFFFAOYSA-N 0 0 210.624 0.669 10 0 BCAERN NC(=S)Nc1nc(O)c(-c2ccccc2)[nH]1 ZINC000072416137 181314758 /nfs/dbraw/zinc/31/47/58/181314758.db2.gz UQRBXYFTAOXHHM-UHFFFAOYSA-N 0 0 234.284 0.860 10 0 BCAERN NC(=S)CC(=O)NC[C@H]1CCCCO1 ZINC000044417626 181315394 /nfs/dbraw/zinc/31/53/94/181315394.db2.gz YCWSVPNAOZGJJD-SSDOTTSWSA-N 0 0 216.306 0.348 10 0 BCAERN NC(=S)CNC(=O)c1ccc(F)c(F)c1 ZINC000040349365 181315874 /nfs/dbraw/zinc/31/58/74/181315874.db2.gz TYZBNQNHVPLFBZ-UHFFFAOYSA-N 0 0 230.239 0.981 10 0 BCAERN NC(=S)CNC(=O)Cc1ccc(F)cc1 ZINC000040349437 181316342 /nfs/dbraw/zinc/31/63/42/181316342.db2.gz JSBBJIQVWMYXKD-UHFFFAOYSA-N 0 0 226.276 0.771 10 0 BCAERN NC(=S)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000031945344 181316472 /nfs/dbraw/zinc/31/64/72/181316472.db2.gz SZPWTAQQZZBAPC-ZCFIWIBFSA-N 0 0 202.279 0.069 10 0 BCAERN COc1cccc2c1C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000238363065 360949440 /nfs/dbraw/zinc/94/94/40/360949440.db2.gz OPCZPPDELMJUTC-VIFPVBQESA-N 0 0 207.229 0.794 10 0 BCAERN NC(=S)N1C(=O)c2ccccc2C1=O ZINC000039124757 181318304 /nfs/dbraw/zinc/31/83/04/181318304.db2.gz NFXNTJZYWLTOAA-UHFFFAOYSA-N 0 0 206.226 0.526 10 0 BCAERN CC[C@H](C)CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629235550 360963657 /nfs/dbraw/zinc/96/36/57/360963657.db2.gz JBZUJYJQGHIUQP-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cccnc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629237949 360966256 /nfs/dbraw/zinc/96/62/56/360966256.db2.gz XDDGRGPKCJEWBD-VHSXEESVSA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCCC12CC2 ZINC000629241309 360968352 /nfs/dbraw/zinc/96/83/52/360968352.db2.gz SNOMWOYEAQHRQR-AXFHLTTASA-N 0 0 239.315 0.833 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CC2(CCC2)C1 ZINC000629242706 360968951 /nfs/dbraw/zinc/96/89/51/360968951.db2.gz XIABGNQRAHYXRC-QWRGUYRKSA-N 0 0 239.315 0.833 10 0 BCAERN NC(=S)Nc1ccc2c(c1)C(=O)NC2=O ZINC000034971882 181319784 /nfs/dbraw/zinc/31/97/84/181319784.db2.gz ZRERHPSAVUUBAB-UHFFFAOYSA-N 0 0 221.241 0.226 10 0 BCAERN COCC1(CC(=O)N[C@H]2CCOC[C@@H]2O)CC1 ZINC000629247180 360970795 /nfs/dbraw/zinc/97/07/95/360970795.db2.gz TXJBOYSPQNFGGF-UWVGGRQHSA-N 0 0 243.303 0.069 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2O)cs1 ZINC000629246976 360970827 /nfs/dbraw/zinc/97/08/27/360970827.db2.gz ZUZIXDVKSUKWNN-ZJUUUORDSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccsn1 ZINC000629247728 360971858 /nfs/dbraw/zinc/97/18/58/360971858.db2.gz VVFKXOCHLHODHC-POYBYMJQSA-N 0 0 228.273 0.023 10 0 BCAERN CS(=O)(=O)Cc1cnc(Cl)nc1 ZINC000238362749 360950072 /nfs/dbraw/zinc/95/00/72/360950072.db2.gz GFKNKZDCMGVIOE-UHFFFAOYSA-N 0 0 206.654 0.675 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cc(Cl)c[nH]1 ZINC000629219646 360955570 /nfs/dbraw/zinc/95/55/70/360955570.db2.gz CCPWLXOHLCEIDH-APPZFPTMSA-N 0 0 244.678 0.548 10 0 BCAERN O=C(CC1CCCC1)N[C@H]1CCOC[C@H]1O ZINC000629218784 360956420 /nfs/dbraw/zinc/95/64/20/360956420.db2.gz URFLFBMDCKZJKK-WDEREUQCSA-N 0 0 227.304 0.833 10 0 BCAERN CCCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629224911 360957385 /nfs/dbraw/zinc/95/73/85/360957385.db2.gz NQVCSEGGUWSUPU-DTWKUNHWSA-N 0 0 201.266 0.443 10 0 BCAERN CCOCCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629226202 360958110 /nfs/dbraw/zinc/95/81/10/360958110.db2.gz LFTKDGIWXYVRBU-UWVGGRQHSA-N 0 0 231.292 0.069 10 0 BCAERN Cc1occc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629225778 360958713 /nfs/dbraw/zinc/95/87/13/360958713.db2.gz PBWPRHYZUGUCND-VHSXEESVSA-N 0 0 225.244 0.468 10 0 BCAERN CC1(C(=O)N[C@H]2CCOC[C@@H]2O)CCCC1 ZINC000629230299 360960391 /nfs/dbraw/zinc/96/03/91/360960391.db2.gz AYMAVHHMTNMEEH-UWVGGRQHSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(CCC(F)(F)F)N[C@H]1CCOC[C@@H]1O ZINC000629233991 360961059 /nfs/dbraw/zinc/96/10/59/360961059.db2.gz CRNFRGWFXJFPPF-BQBZGAKWSA-N 0 0 241.209 0.595 10 0 BCAERN O=C(CCC1CC1)N[C@@H]1CCOC[C@@H]1O ZINC000629232460 360962349 /nfs/dbraw/zinc/96/23/49/360962349.db2.gz JZQBZBNTTYDGJC-ZJUUUORDSA-N 0 0 213.277 0.443 10 0 BCAERN NC(=S)c1ccccc1Cn1cncn1 ZINC000019482880 181321641 /nfs/dbraw/zinc/32/16/41/181321641.db2.gz PPFFVLMKSZRZOW-UHFFFAOYSA-N 0 0 218.285 0.961 10 0 BCAERN O=C(NC1CCCC1)N[C@H]1CCOC[C@H]1O ZINC000629468361 361084777 /nfs/dbraw/zinc/08/47/77/361084777.db2.gz CDHKRLBSQHYJGO-VHSXEESVSA-N 0 0 228.292 0.378 10 0 BCAERN NC(=O)c1ccc(O)c(OC(F)(F)F)n1 ZINC000238623371 361166887 /nfs/dbraw/zinc/16/68/87/361166887.db2.gz KMGYQVYVHZSTPT-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NC(=O)c1cnc(OC(F)(F)F)c(O)c1 ZINC000238640301 361167572 /nfs/dbraw/zinc/16/75/72/361167572.db2.gz IVTLGZNITQURSY-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NC(=O)c1ccccc1[C@H]1COCCN1 ZINC000238629251 361167872 /nfs/dbraw/zinc/16/78/72/361167872.db2.gz BJTFVAIXGUPZGA-SNVBAGLBSA-N 0 0 206.245 0.446 10 0 BCAERN CN(C)S(=O)(=O)c1cc(N)cs1 ZINC000041043913 361181127 /nfs/dbraw/zinc/18/11/27/361181127.db2.gz KYVIARZWWFIATL-UHFFFAOYSA-N 0 0 206.292 0.581 10 0 BCAERN [NH3+]C1(C(=O)NCCC(=O)[O-])CCCCC1 ZINC000040469459 181326054 /nfs/dbraw/zinc/32/60/54/181326054.db2.gz YCYPWBIQEMTWNB-UHFFFAOYSA-N 0 0 214.265 0.239 10 0 BCAERN O=S1(=O)CC[C@H](Nc2nncs2)C1 ZINC000069965708 361231185 /nfs/dbraw/zinc/23/11/85/361231185.db2.gz SKJHVBYRHFRZML-YFKPBYRVSA-N 0 0 219.291 0.137 10 0 BCAERN C[C@@H]1C[C@@H](O)C[N@@H+]1C[C@@H]1COCCC1=O ZINC000306625936 361290932 /nfs/dbraw/zinc/29/09/32/361290932.db2.gz HKKJIPUGNJATHQ-OPRDCNLKSA-N 0 0 213.277 0.047 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@@H](C)C1 ZINC000306626948 361290974 /nfs/dbraw/zinc/29/09/74/361290974.db2.gz IGNYSUYTGNUCIZ-XHNCKOQMSA-N 0 0 201.266 0.408 10 0 BCAERN O=C1CC[C@H](Cn2cnc(Cl)cc2=O)N1 ZINC000306628273 361298814 /nfs/dbraw/zinc/29/88/14/361298814.db2.gz BPVAZKTXTNYKMC-ZCFIWIBFSA-N 0 0 227.651 0.175 10 0 BCAERN O=C([C@H]1CCCS1)[C@H]1COCCO1 ZINC000069985010 361319128 /nfs/dbraw/zinc/31/91/28/361319128.db2.gz PBRXWBKOEIKJOA-HTQZYQBOSA-N 0 0 202.275 0.867 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncc(F)c(N)n1 ZINC000306630820 361362512 /nfs/dbraw/zinc/36/25/12/361362512.db2.gz KVRPPXCTMZFEJA-WHFBIAKZSA-N 0 0 200.217 0.379 10 0 BCAERN C[C@@]1([C@H]2NCCNC2=O)CCCS1 ZINC000306633809 361365074 /nfs/dbraw/zinc/36/50/74/361365074.db2.gz SPAFYLCFNAZWKS-CBAPKCEASA-N 0 0 200.307 0.360 10 0 BCAERN CCN1CCO[C@@H](CNCc2cocn2)C1 ZINC000309917023 491158168 /nfs/dbraw/zinc/15/81/68/491158168.db2.gz QAYWOAINXQEEEW-NSHDSACASA-N 0 0 225.292 0.485 10 0 BCAERN NC1(c2nnc([C@@H]3CSCN3)o2)CC1 ZINC000083347021 181336806 /nfs/dbraw/zinc/33/68/06/181336806.db2.gz GNYGTSRIRUPLJZ-YFKPBYRVSA-N 0 0 212.278 0.352 10 0 BCAERN CC(C)C(=O)NC1CCS(=O)(=O)CC1 ZINC000070227124 361484989 /nfs/dbraw/zinc/48/49/89/361484989.db2.gz QPPISJULHVJQAW-UHFFFAOYSA-N 0 0 219.306 0.336 10 0 BCAERN COCc1nc(CN[C@@H](CO)COC)cs1 ZINC000309963870 491158508 /nfs/dbraw/zinc/15/85/08/491158508.db2.gz MOEPREDQQAPUEY-VIFPVBQESA-N 0 0 246.332 0.386 10 0 BCAERN CCN(CC(=O)NC(C)C)C(=O)C(F)(F)F ZINC000070266929 361496510 /nfs/dbraw/zinc/49/65/10/361496510.db2.gz LNLJHEKALOIJGS-UHFFFAOYSA-N 0 0 240.225 0.922 10 0 BCAERN C=CC(=O)N[C@@H](CC(C)C)C(=O)N(C)C ZINC000037002537 361592019 /nfs/dbraw/zinc/59/20/19/361592019.db2.gz QBHKKYNPWPEVBA-VIFPVBQESA-N 0 0 212.293 0.792 10 0 BCAERN NC1=[NH+]C[C@H](c2ccccc2)[C@@H]1C(=O)[O-] ZINC000075604461 181339146 /nfs/dbraw/zinc/33/91/46/181339146.db2.gz KULHWFWYIALEOM-BDAKNGLRSA-N 0 0 204.229 0.842 10 0 BCAERN C[C@@H]1CCC(=O)N(CC(N)=S)CC1 ZINC000070612309 361628670 /nfs/dbraw/zinc/62/86/70/361628670.db2.gz RHUFTPYLEQTDRB-SSDOTTSWSA-N 0 0 200.307 0.921 10 0 BCAERN CCC(CC)(CO)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000153724310 201246843 /nfs/dbraw/zinc/24/68/43/201246843.db2.gz XHQJSFYMISRVLF-VIFPVBQESA-N 0 0 242.319 0.037 10 0 BCAERN [NH3+]C1CCC(C(=O)N[C@H](C(=O)[O-])C2CC2)CC1 ZINC000054523871 181340635 /nfs/dbraw/zinc/34/06/35/181340635.db2.gz SMTCORZFBWXIMA-RTBKNWGFSA-N 0 0 240.303 0.483 10 0 BCAERN C[C@@H]1CC[C@@H]2NCCS(=O)(=O)[C@@H]2C1 ZINC000070627635 361680674 /nfs/dbraw/zinc/68/06/74/361680674.db2.gz CYQOSIQJTYHDLT-HRDYMLBCSA-N 0 0 203.307 0.562 10 0 BCAERN [NH3+]C1CCN(C(=O)c2ccccc2C(=O)[O-])CC1 ZINC000020135813 181343881 /nfs/dbraw/zinc/34/38/81/181343881.db2.gz HBKYMDDUCSXNKY-UHFFFAOYSA-N 0 0 248.282 0.948 10 0 BCAERN [NH3+]C1CCN(Cc2cc(C(=O)[O-])no2)CC1 ZINC000042429954 181344508 /nfs/dbraw/zinc/34/45/08/181344508.db2.gz SXYPSNUGLKADLK-UHFFFAOYSA-N 0 0 225.248 0.296 10 0 BCAERN CCCc1cc(=O)n2nc(N)sc2n1 ZINC000070652622 361699148 /nfs/dbraw/zinc/69/91/48/361699148.db2.gz HPOJEOPHGYRCFV-UHFFFAOYSA-N 0 0 210.262 0.686 10 0 BCAERN CC(=O)CC(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000041680541 361710253 /nfs/dbraw/zinc/71/02/53/361710253.db2.gz HRNSJKGQSVGEJD-VIFPVBQESA-N 0 0 213.277 0.991 10 0 BCAERN O=C1CC[C@@H](CNc2ccnc(Cl)n2)N1 ZINC000070681414 361713837 /nfs/dbraw/zinc/71/38/37/361713837.db2.gz YFDNHIZYUMDCKN-LURJTMIESA-N 0 0 226.667 0.821 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000614455721 363822245 /nfs/dbraw/zinc/82/22/45/363822245.db2.gz NLVNGIPUENZBHV-UVOCVTCTSA-N 0 0 236.315 0.816 10 0 BCAERN O=Cc1ccc(CN2CCNC(=O)C2)o1 ZINC000161275120 363884221 /nfs/dbraw/zinc/88/42/21/363884221.db2.gz BNAUYRZXUOAYQR-UHFFFAOYSA-N 0 0 208.217 0.024 10 0 BCAERN CCCc1nccn1CC[C@@H]([NH3+])C(=O)[O-] ZINC000069964624 541307952 /nfs/dbraw/zinc/30/79/52/541307952.db2.gz WJLDSRULDARRIA-MRVPVSSYSA-N 0 0 211.265 0.638 10 0 BCAERN CNc1nc2n(n1)[C@@H](C(F)F)CCN2 ZINC000234506873 541310591 /nfs/dbraw/zinc/31/05/91/541310591.db2.gz LUNIRAFVPBXEKK-SCSAIBSYSA-N 0 0 203.196 0.942 10 0 BCAERN NS(=O)(=O)[C@@H]1CCO[C@@H](C(F)(F)F)C1 ZINC000306365957 541312996 /nfs/dbraw/zinc/31/29/96/541312996.db2.gz JLQLEHXENFYBPL-RFZPGFLSSA-N 0 0 233.211 0.385 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]12CCOC2(C)C ZINC000307080196 541314783 /nfs/dbraw/zinc/31/47/83/541314783.db2.gz IHNSJTGAZAGULL-NXEZZACHSA-N 0 0 200.234 0.886 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](C)n1nccc1C ZINC000725255971 541332882 /nfs/dbraw/zinc/33/28/82/541332882.db2.gz MPSJFERHQTUSGD-BDAKNGLRSA-N 0 0 211.265 0.643 10 0 BCAERN NOCc1cn(Cc2ccncc2)nn1 ZINC000725260037 541334360 /nfs/dbraw/zinc/33/43/60/541334360.db2.gz MKOVKUVXGDCZSR-UHFFFAOYSA-N 0 0 205.221 0.112 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)NCC1CC1 ZINC000630400156 364128623 /nfs/dbraw/zinc/12/86/23/364128623.db2.gz BTEBTEIKBYIWML-NSHDSACASA-N 0 0 241.335 0.368 10 0 BCAERN CNS(=O)(=O)c1cccc2c1O[C@H](C)C2 ZINC000725273530 541340325 /nfs/dbraw/zinc/34/03/25/541340325.db2.gz JPUUFEDAHQSYQA-SSDOTTSWSA-N 0 0 227.285 0.918 10 0 BCAERN CC(C)C(=O)NC[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000725268954 541338369 /nfs/dbraw/zinc/33/83/69/541338369.db2.gz IGJIGHAGYSWMRO-IUCAKERBSA-N 0 0 231.292 0.271 10 0 BCAERN O=C(NCC1(F)CNC1)NC1CCCC1 ZINC000725272911 541340633 /nfs/dbraw/zinc/34/06/33/541340633.db2.gz OSVMRGGDTJXWJH-UHFFFAOYSA-N 0 0 215.272 0.540 10 0 BCAERN CNS(=O)(=O)Cc1ccccc1OC ZINC000242961850 541348009 /nfs/dbraw/zinc/34/80/09/541348009.db2.gz HJJAKDKEWVSQEK-UHFFFAOYSA-N 0 0 215.274 0.744 10 0 BCAERN CCOC(=O)c1nn(C[C@@H](C)O)cc1N ZINC000229727295 541356072 /nfs/dbraw/zinc/35/60/72/541356072.db2.gz KIOKKVAPYVNFLM-ZCFIWIBFSA-N 0 0 213.237 0.023 10 0 BCAERN CCCCN(CC(N)=O)C(=O)[C@@H](C)COC ZINC000103379435 541357384 /nfs/dbraw/zinc/35/73/84/541357384.db2.gz GAKWGSCZSMIPDF-VIFPVBQESA-N 0 0 230.308 0.383 10 0 BCAERN CO[C@]1(C(=O)Nc2ccnn2C)CCOC1 ZINC000355474573 366830458 /nfs/dbraw/zinc/83/04/58/366830458.db2.gz QHUQFSLTNHIDIS-SNVBAGLBSA-N 0 0 225.248 0.164 10 0 BCAERN [NH3+]Cc1cc(=O)n(Cc2ccccc2)[n-]1 ZINC000082639312 181363791 /nfs/dbraw/zinc/36/37/91/181363791.db2.gz JTRYRIFJPBKAKQ-UHFFFAOYSA-N 0 0 203.245 0.734 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000630762469 364541656 /nfs/dbraw/zinc/54/16/56/364541656.db2.gz BEONXOUPMBZEQZ-VWYCJHECSA-N 0 0 242.319 0.321 10 0 BCAERN Cc1nn(C)cc1-c1nn(C)cc1C=O ZINC000037735025 364563482 /nfs/dbraw/zinc/56/34/82/364563482.db2.gz PHWYFMIWNPELRL-UHFFFAOYSA-N 0 0 204.233 0.942 10 0 BCAERN O=S(=O)(NC1CCCC1)c1cn[nH]c1 ZINC000037732303 364563489 /nfs/dbraw/zinc/56/34/89/364563489.db2.gz SRXOXTKCHXSNJQ-UHFFFAOYSA-N 0 0 215.278 0.631 10 0 BCAERN O=C(Cc1ccoc1)[C@H]1CCS(=O)(=O)C1 ZINC000130695557 364583162 /nfs/dbraw/zinc/58/31/62/364583162.db2.gz VBASMLCMBVAZLF-VIFPVBQESA-N 0 0 228.269 0.826 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000040469936 181368751 /nfs/dbraw/zinc/36/87/51/181368751.db2.gz RSHKAJWQOFGPIA-UHFFFAOYSA-N 0 0 224.216 0.378 10 0 BCAERN [NH3+]CCc1cc(=O)n(-c2ccccn2)[n-]1 ZINC000082639493 181370169 /nfs/dbraw/zinc/37/01/69/181370169.db2.gz QUAXCTDRJKWQHV-UHFFFAOYSA-N 0 0 204.233 0.523 10 0 BCAERN [NH3+]CCCC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471929 181371294 /nfs/dbraw/zinc/37/12/94/181371294.db2.gz XRFIGONMNOLDCP-QMMMGPOBSA-N 0 0 214.265 0.049 10 0 BCAERN CNS(=O)(=O)[C@H](C)C[C@H]1CCOC1 ZINC000669376274 541436288 /nfs/dbraw/zinc/43/62/88/541436288.db2.gz MEHPBDUCBMOZIE-HTQZYQBOSA-N 0 0 207.295 0.351 10 0 BCAERN C[C@H](CN1CCOC[C@H]1C(N)=O)c1ccccc1 ZINC000245720596 541445050 /nfs/dbraw/zinc/44/50/50/541445050.db2.gz DHSLPCKCALZZOG-YPMHNXCESA-N 0 0 248.326 0.976 10 0 BCAERN COC(=O)[C@H]1O[C@]12C[C@@H](C)O[C@@H](C)C2 ZINC000252126549 541445685 /nfs/dbraw/zinc/44/56/85/541445685.db2.gz LMEFJPCABUDOKD-JIOCBJNQSA-N 0 0 200.234 0.884 10 0 BCAERN CO[C@@]1(C(=O)NCC2CC(C)C2)CCOC1 ZINC000622238114 370784839 /nfs/dbraw/zinc/78/48/39/370784839.db2.gz CBVWZIQRZRIFAG-CBINBANVSA-N 0 0 227.304 0.954 10 0 BCAERN [NH3+]CCNc1ncc(C(=O)[O-])cc1Cl ZINC000042420386 181398313 /nfs/dbraw/zinc/39/83/13/181398313.db2.gz NGORFUYYTXZQMO-UHFFFAOYSA-N 0 0 215.640 0.804 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCC(=O)N2)CCS1 ZINC000171579725 365219915 /nfs/dbraw/zinc/21/99/15/365219915.db2.gz WQECQRIMTDAOLO-YUMQZZPRSA-N 0 0 228.317 0.229 10 0 BCAERN COC[C@H](C)C(=O)N1CCCN(C(C)=O)CC1 ZINC000171523752 365209348 /nfs/dbraw/zinc/20/93/48/365209348.db2.gz FDKPMPVHQQQSFQ-JTQLQIEISA-N 0 0 242.319 0.350 10 0 BCAERN COC[C@@H](C)C(=O)NCCC(=O)NC(C)C ZINC000171527333 365209583 /nfs/dbraw/zinc/20/95/83/365209583.db2.gz DSVSMLNJXZVENK-SECBINFHSA-N 0 0 230.308 0.300 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@@H](C)COC ZINC000171532521 365211061 /nfs/dbraw/zinc/21/10/61/365211061.db2.gz XZBXQMOTYWMBLO-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCOC2)CCS1 ZINC000171565107 365216834 /nfs/dbraw/zinc/21/68/34/365216834.db2.gz GBCVCHHFNYYJCW-DTWKUNHWSA-N 0 0 215.318 0.987 10 0 BCAERN CCCC(=O)NCC(=O)N1CCS[C@@H](C)C1 ZINC000171567127 365217238 /nfs/dbraw/zinc/21/72/38/365217238.db2.gz JPXYKBOTKWOOEL-VIFPVBQESA-N 0 0 244.360 0.867 10 0 BCAERN Cc1ocnc1C(=O)N1C[C@H](F)C[C@H]1CO ZINC000444582142 193050572 /nfs/dbraw/zinc/05/05/72/193050572.db2.gz XXLHHXZPWHZUCZ-SFYZADRCSA-N 0 0 228.223 0.528 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2CCC2)C[C@@H]1C ZINC000174302539 365481189 /nfs/dbraw/zinc/48/11/89/365481189.db2.gz FMIKKVZFNSIDCZ-WDEREUQCSA-N 0 0 240.347 0.700 10 0 BCAERN C[C@@]1(O)CCN(c2ccc(C=O)nc2)C1 ZINC000675063974 541465467 /nfs/dbraw/zinc/46/54/67/541465467.db2.gz BZZPJAIJZPUCTD-LLVKDONJSA-N 0 0 206.245 0.855 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)C[C@H]2CO)s1 ZINC000675064006 541466043 /nfs/dbraw/zinc/46/60/43/541466043.db2.gz FCTLIGMOZLKFPP-YUMQZZPRSA-N 0 0 227.285 0.493 10 0 BCAERN O=Cc1cc(N2C[C@H](O)C[C@H]2CO)cs1 ZINC000675064789 541466927 /nfs/dbraw/zinc/46/69/27/541466927.db2.gz SRDSGTPCEAOXJI-IONNQARKSA-N 0 0 227.285 0.493 10 0 BCAERN O=C1NCCCC[C@@H]1CC1(CO)COC1 ZINC000384685492 541477566 /nfs/dbraw/zinc/47/75/66/541477566.db2.gz HFGBBLUUVBEWII-SECBINFHSA-N 0 0 213.277 0.302 10 0 BCAERN CN(CC(F)(F)CN)[C@H]1CCCOC1 ZINC000401377616 541500716 /nfs/dbraw/zinc/50/07/16/541500716.db2.gz LCJXKHUWQKWSNF-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN C[C@@H]1CC[C@@H](Cn2cccc(N)c2=O)O1 ZINC000232000733 541503126 /nfs/dbraw/zinc/50/31/26/541503126.db2.gz CZUKCTXSFYPPQV-BDAKNGLRSA-N 0 0 208.261 0.998 10 0 BCAERN C[C@@H]1CC[C@H](Cn2cccc(N)c2=O)O1 ZINC000232000737 541503543 /nfs/dbraw/zinc/50/35/43/541503543.db2.gz CZUKCTXSFYPPQV-RKDXNWHRSA-N 0 0 208.261 0.998 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H](C)C[C@@H](C)N2 ZINC000232307587 541504127 /nfs/dbraw/zinc/50/41/27/541504127.db2.gz WUJIAXLVOMDBGU-PHDIDXHHSA-N 0 0 210.237 0.830 10 0 BCAERN COC(=O)c1nc2n(n1)[C@@H](C(F)F)CCN2 ZINC000232307715 541504162 /nfs/dbraw/zinc/50/41/62/541504162.db2.gz HXGJHKVDRCZMGR-SCSAIBSYSA-N 0 0 232.190 0.687 10 0 BCAERN CCOC(=O)[C@@H](C)n1cccc(N)c1=O ZINC000142781071 541504615 /nfs/dbraw/zinc/50/46/15/541504615.db2.gz IAGBBDWFXXAIEL-SSDOTTSWSA-N 0 0 210.233 0.555 10 0 BCAERN CC[C@@]([NH3+])(CCCn1ccnc1)C(=O)[O-] ZINC000234067477 541510874 /nfs/dbraw/zinc/51/08/74/541510874.db2.gz LYIZMTKDDVJGQC-SNVBAGLBSA-N 0 0 211.265 0.855 10 0 BCAERN CCc1cc2ncc3c(n2n1)CC[NH2+]C3 ZINC000234260482 541512016 /nfs/dbraw/zinc/51/20/16/541512016.db2.gz OIGYVYHUSCCRJX-UHFFFAOYSA-N 0 0 202.261 0.937 10 0 BCAERN CCn1cc([C@@H]2CCNc3nnnn32)cn1 ZINC000234233658 541512106 /nfs/dbraw/zinc/51/21/06/541512106.db2.gz PTLXBBSSRDDZDL-QMMMGPOBSA-N 0 0 219.252 0.295 10 0 BCAERN Cc1cn(CCS(=O)(=O)C(C)C)nc1N ZINC000232957279 541508430 /nfs/dbraw/zinc/50/84/30/541508430.db2.gz YZGJHOHEEJOHNL-UHFFFAOYSA-N 0 0 231.321 0.597 10 0 BCAERN CCOC(=O)[C@H]1CNc2c(N)cnn2C1 ZINC000233691683 541508462 /nfs/dbraw/zinc/50/84/62/541508462.db2.gz JVCLGBHZYCBWFC-LURJTMIESA-N 0 0 210.237 0.070 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(CC)nn2C1 ZINC000233693340 541509641 /nfs/dbraw/zinc/50/96/41/541509641.db2.gz YOFCYUCXVPBMRB-ZETCQYMHSA-N 0 0 224.264 0.445 10 0 BCAERN CCOC(=O)c1noc(-c2cncn2C)n1 ZINC000233717958 541510231 /nfs/dbraw/zinc/51/02/31/541510231.db2.gz PQFLYHRVFLXPHY-UHFFFAOYSA-N 0 0 222.204 0.647 10 0 BCAERN COC[C@H](CO)NC(=O)C1CC(C)C1 ZINC000581224909 367298215 /nfs/dbraw/zinc/29/82/15/367298215.db2.gz LFJLEECGOYOIKK-HACHORDNSA-N 0 0 201.266 0.156 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CSC(C)C)C1 ZINC000381637378 367441385 /nfs/dbraw/zinc/44/13/85/367441385.db2.gz OMAHUASPSXYMEJ-UWVGGRQHSA-N 0 0 247.360 0.736 10 0 BCAERN CC(C)OC(=O)N1CC(CC(N)=O)C1 ZINC000382401267 367516050 /nfs/dbraw/zinc/51/60/50/367516050.db2.gz WDMWEGIDAOCCTQ-UHFFFAOYSA-N 0 0 200.238 0.339 10 0 BCAERN Cc1nc(C)c(CNC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000383046126 367591286 /nfs/dbraw/zinc/59/12/86/367591286.db2.gz IWJMIIMGRSIQHQ-QMMMGPOBSA-N 0 0 237.259 0.044 10 0 BCAERN C[C@@H]1[C@H](O)CCCN1C(=O)[C@]1(C)CCCO1 ZINC000384974837 367768903 /nfs/dbraw/zinc/76/89/03/367768903.db2.gz IWHWTZRHALZLFQ-FOGDFJRCSA-N 0 0 227.304 0.927 10 0 BCAERN Cc1cnc(CN[C@H]2CCC(=O)N[C@@H]2C)nc1 ZINC000440956687 201527536 /nfs/dbraw/zinc/52/75/36/201527536.db2.gz OMNMDKCWXGXQKG-ZJUUUORDSA-N 0 0 234.303 0.542 10 0 BCAERN C[C@H](O)C[C@H](C)N1C[C@H](C)CS1(=O)=O ZINC000252804022 368159492 /nfs/dbraw/zinc/15/94/92/368159492.db2.gz COVCGUGHBNVAFE-CIUDSAMLSA-N 0 0 221.322 0.427 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)[C@H]1CCOC1 ZINC000252956974 368170095 /nfs/dbraw/zinc/17/00/95/368170095.db2.gz SCKWUBJFYDGMBK-SFGNSQDASA-N 0 0 200.234 0.744 10 0 BCAERN C[C@H](CN(C)C(=O)[C@H](N)CC(N)=O)C(C)(C)C ZINC000399539159 368174919 /nfs/dbraw/zinc/17/49/19/368174919.db2.gz VXRRUWMHFBUFCZ-RKDXNWHRSA-N 0 0 243.351 0.330 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)[nH]n1 ZINC000615694592 368208485 /nfs/dbraw/zinc/20/84/85/368208485.db2.gz NBMPONKQGDYDFZ-DTWKUNHWSA-N 0 0 223.276 0.751 10 0 BCAERN CC(=O)CC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000130777961 368303101 /nfs/dbraw/zinc/30/31/01/368303101.db2.gz YDTUZMCRVLOWCX-NXEZZACHSA-N 0 0 213.277 0.775 10 0 BCAERN O[C@@H]1CCN(c2ccc(Br)nn2)C1 ZINC000142513789 368308642 /nfs/dbraw/zinc/30/86/42/368308642.db2.gz MJOWIHDSJAEJAW-ZCFIWIBFSA-N 0 0 244.092 0.810 10 0 BCAERN COc1nn(C)c(=O)c(OC)c1Cl ZINC000039169240 368329253 /nfs/dbraw/zinc/32/92/53/368329253.db2.gz ZHIVDZWDSKBRPB-UHFFFAOYSA-N 0 0 204.613 0.451 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(OC(C)=O)cc1 ZINC000059174125 368334289 /nfs/dbraw/zinc/33/42/89/368334289.db2.gz XEHMTUUCOGBDFD-NSHDSACASA-N 0 0 237.255 0.655 10 0 BCAERN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](C)O[C@@H]1OC ZINC000101650021 368340713 /nfs/dbraw/zinc/34/07/13/368340713.db2.gz HLLZDTWLBNXZFP-WLRJLXCNSA-N 0 0 232.276 0.913 10 0 BCAERN O=C1Cc2c(ccc3c2O[C@@H](CO)CO3)N1 ZINC000141347935 368348331 /nfs/dbraw/zinc/34/83/31/368348331.db2.gz GGBFHOQAJFZFMQ-LURJTMIESA-N 0 0 221.212 0.313 10 0 BCAERN COC(=O)[C@H]1COc2cc(-n3cnnn3)ccc21 ZINC000146638976 368350506 /nfs/dbraw/zinc/35/05/06/368350506.db2.gz BWCUNKOPCGXCNT-VIFPVBQESA-N 0 0 246.226 0.311 10 0 BCAERN OC[C@H]1COCCN1Cc1nccc(Cl)n1 ZINC000202066351 368354383 /nfs/dbraw/zinc/35/43/83/368354383.db2.gz QOVQUWPGLYJXQT-QMMMGPOBSA-N 0 0 243.694 0.323 10 0 BCAERN CC(C)c1nc2n(c1C(=O)[O-])CCNC2 ZINC000214971211 368398446 /nfs/dbraw/zinc/39/84/46/368398446.db2.gz LHUBZPUSQKJVQH-UHFFFAOYSA-N 0 0 209.249 0.808 10 0 BCAERN CCOC(=O)[C@H](C)C(C(C)=O)C(C)=O ZINC000034450776 368374518 /nfs/dbraw/zinc/37/45/18/368374518.db2.gz GJAKVEZXDGDNIS-ZCFIWIBFSA-N 0 0 200.234 0.980 10 0 BCAERN CCOC(=O)[C@@H](C)C(C(C)=O)C(C)=O ZINC000034450774 368374772 /nfs/dbraw/zinc/37/47/72/368374772.db2.gz GJAKVEZXDGDNIS-LURJTMIESA-N 0 0 200.234 0.980 10 0 BCAERN C[C@@H](C[N@@H+]1CCC[C@](C)(O)C1)C(=O)[O-] ZINC000253080177 368472463 /nfs/dbraw/zinc/47/24/63/368472463.db2.gz VGCUZMIHWCYUNP-WPRPVWTQSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@@]1(S(N)(=O)=O)CCCC[C@]1(C)O ZINC000203834706 368631489 /nfs/dbraw/zinc/63/14/89/368631489.db2.gz QFALKKDDUQMZMW-JGVFFNPUSA-N 0 0 207.295 0.359 10 0 BCAERN Cc1cn(C)nc1C(=O)N(C)[C@@H](C)CO ZINC000622462059 370935814 /nfs/dbraw/zinc/93/58/14/370935814.db2.gz KUPYJBCHCRCBNC-QMMMGPOBSA-N 0 0 211.265 0.181 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H](O)CCO ZINC000085345064 368864761 /nfs/dbraw/zinc/86/47/61/368864761.db2.gz IKSJHCSYVPCOJA-ZETCQYMHSA-N 0 0 205.254 0.254 10 0 BCAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H]1C[C@@H]1c1ccccc1 ZINC000085817756 368871282 /nfs/dbraw/zinc/87/12/82/368871282.db2.gz GVEQUKDNHONRRU-MXWKQRLJSA-N 0 0 248.282 0.461 10 0 BCAERN Cc1occc1CN(C)C(=O)[C@H]1COCCN1 ZINC000088371939 368911565 /nfs/dbraw/zinc/91/15/65/368911565.db2.gz DATVEEMTFGKNQP-LLVKDONJSA-N 0 0 238.287 0.535 10 0 BCAERN CC(=O)C1=C(O)CN(c2ccccc2)C1=O ZINC000115064532 368971619 /nfs/dbraw/zinc/97/16/19/368971619.db2.gz QBKVVMUXEOBMLS-LLVKDONJSA-N 0 0 217.224 0.808 10 0 BCAERN CN1C[C@H](CNC(=O)c2cccc(O)c2)CC1=O ZINC000619010822 368935173 /nfs/dbraw/zinc/93/51/73/368935173.db2.gz KBAHNHAHRCFIHC-VIFPVBQESA-N 0 0 248.282 0.600 10 0 BCAERN Cc1ccc(F)c(S(N)(=O)=O)c1F ZINC000215081711 368936851 /nfs/dbraw/zinc/93/68/51/368936851.db2.gz JEPBOLIJKKFXML-UHFFFAOYSA-N 0 0 207.201 0.921 10 0 BCAERN O=c1c2ccsc2ccn1CC(O)O ZINC000115632198 369004755 /nfs/dbraw/zinc/00/47/55/369004755.db2.gz LFBVOLTZBBXHIN-UHFFFAOYSA-N 0 0 211.242 0.374 10 0 BCAERN O=C1c2ccccc2CN1[C@H]1CCC(=O)NC1=O ZINC000005127158 369005515 /nfs/dbraw/zinc/00/55/15/369005515.db2.gz WENKGSGGXGQHSH-JTQLQIEISA-N 0 0 244.250 0.448 10 0 BCAERN CCC1([C@H](C)C[C@@H](C)O)C(=O)NC(=O)NC1=O ZINC000005819452 369029769 /nfs/dbraw/zinc/02/97/69/369029769.db2.gz XYOPMDJVSWQZTM-RNFRBKRXSA-N 0 0 242.275 0.156 10 0 BCAERN Cn1c(CO)cc(=O)n1-c1ccccc1 ZINC000006072259 369031956 /nfs/dbraw/zinc/03/19/56/369031956.db2.gz JBJKAGOWIZGVTR-UHFFFAOYSA-N 0 0 204.229 0.668 10 0 endogenous,world BCAERN COC(=O)[C@H]1COC(C(Cl)Cl)=N1 ZINC000115418139 368993703 /nfs/dbraw/zinc/99/37/03/368993703.db2.gz VFWFPMBSMDORNY-GSVOUGTGSA-N 0 0 212.032 0.760 10 0 BCAERN COC(=O)[C@@H]1COC(C(Cl)Cl)=N1 ZINC000115418135 368993834 /nfs/dbraw/zinc/99/38/34/368993834.db2.gz VFWFPMBSMDORNY-VKHMYHEASA-N 0 0 212.032 0.760 10 0 BCAERN Cc1cc(C=O)nc(N2CCOCC2)n1 ZINC000054830483 369102035 /nfs/dbraw/zinc/10/20/35/369102035.db2.gz BEZPMBPWBKBBIC-UHFFFAOYSA-N 0 0 207.233 0.434 10 0 BCAERN [NH3+]CCN1C[C@@H](C(=O)[O-])Nc2ccccc21 ZINC000616693733 369115353 /nfs/dbraw/zinc/11/53/53/369115353.db2.gz XERGZJUITDZLSY-VIFPVBQESA-N 0 0 221.260 0.330 10 0 BCAERN NC(=O)N1C[C@@H](CCO)Nc2ccccc21 ZINC000616693412 369115366 /nfs/dbraw/zinc/11/53/66/369115366.db2.gz PVAJYJSXUVQGGA-MRVPVSSYSA-N 0 0 221.260 0.748 10 0 BCAERN CC(=O)N1C[C@@H](CO)Nc2ccccc21 ZINC000616693487 369115836 /nfs/dbraw/zinc/11/58/36/369115836.db2.gz VDHUXIJKXVXBLX-VIFPVBQESA-N 0 0 206.245 0.826 10 0 BCAERN CO[C@@H](C)C(=O)NC1CCS(=O)CC1 ZINC000161476472 369118862 /nfs/dbraw/zinc/11/88/62/369118862.db2.gz NUHICVDXCHWHPN-SIOPIFAHSA-N 0 0 219.306 0.049 10 0 BCAERN COC(=O)c1c[nH]c(=NN(C)C)s1 ZINC000215164646 369119076 /nfs/dbraw/zinc/11/90/76/369119076.db2.gz ZHFKXUXQDXHMIT-UHFFFAOYSA-N 0 0 201.251 0.818 10 0 BCAERN CC(C)(C)OCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000618337203 369123703 /nfs/dbraw/zinc/12/37/03/369123703.db2.gz KRHLUWUCGMWRFV-VIFPVBQESA-N 0 0 242.319 0.444 10 0 BCAERN NC(=O)N1C[C@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616690746 369113152 /nfs/dbraw/zinc/11/31/52/369113152.db2.gz GHDXDYAJXMIZNY-MRVPVSSYSA-N 0 0 244.258 0.857 10 0 BCAERN CO[C@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616690848 369113512 /nfs/dbraw/zinc/11/35/12/369113512.db2.gz IOOXAGDALFLLAY-JTQLQIEISA-N 0 0 242.300 0.851 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@H](CCF)C1 ZINC000618688981 369198279 /nfs/dbraw/zinc/19/82/79/369198279.db2.gz HGCIDBSDIVHFMK-NXEZZACHSA-N 0 0 242.294 0.721 10 0 BCAERN C[C@@H]1CCCC[C@H]1N(C)S(N)(=O)=O ZINC000055482509 369253043 /nfs/dbraw/zinc/25/30/43/369253043.db2.gz GRTNNLMRXPTCKY-HTQZYQBOSA-N 0 0 206.311 0.700 10 0 BCAERN COC(=O)c1cn(CCC[C@@H]2CCOC2)nn1 ZINC000400605961 369351348 /nfs/dbraw/zinc/35/13/48/369351348.db2.gz GWNLPRATNWVRPO-SECBINFHSA-N 0 0 239.275 0.881 10 0 BCAERN CSCCC(=O)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000404072308 369418439 /nfs/dbraw/zinc/41/84/39/369418439.db2.gz PLASDLQNKSXMQH-ZJUUUORDSA-N 0 0 244.360 0.329 10 0 BCAERN O=C(CNC1=NCCS1)N1CCCC1 ZINC000161675937 370957928 /nfs/dbraw/zinc/95/79/28/370957928.db2.gz WZJWYNRAQYWJHH-UHFFFAOYSA-N 0 0 213.306 0.301 10 0 BCAERN COC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250898565 369620500 /nfs/dbraw/zinc/62/05/00/369620500.db2.gz KWAKEKATMQBIPC-MAUMQABQSA-N 0 0 211.261 0.710 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCO[C@@H](CO)C1 ZINC000250833642 369605072 /nfs/dbraw/zinc/60/50/72/369605072.db2.gz KCECPSNYMGRXIW-LMLFDSFASA-N 0 0 225.288 0.252 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1csnn1 ZINC000620228710 369778973 /nfs/dbraw/zinc/77/89/73/369778973.db2.gz JEULNWMMYOQMAF-RQJHMYQMSA-N 0 0 227.289 0.571 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1C[C@H]2C[C@H]2C1 ZINC000620881600 370036362 /nfs/dbraw/zinc/03/63/62/370036362.db2.gz OLOWAOIHRKIIEE-QFOASBJISA-N 0 0 209.289 0.920 10 0 BCAERN O=C(COCC(F)(F)F)NC1CC(CO)C1 ZINC000620882273 370038660 /nfs/dbraw/zinc/03/86/60/370038660.db2.gz HHYICVDCZBEBGY-UHFFFAOYSA-N 0 0 241.209 0.452 10 0 BCAERN O=C(NC1CC(CO)C1)c1cnn2ccccc12 ZINC000620884959 370042073 /nfs/dbraw/zinc/04/20/73/370042073.db2.gz YAHBWDNATYLHNT-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN NC(=O)c1cccc(C(=O)NC2CC(CO)C2)c1 ZINC000620887179 370042808 /nfs/dbraw/zinc/04/28/08/370042808.db2.gz QUQGIFSMLDPOQM-UHFFFAOYSA-N 0 0 248.282 0.286 10 0 BCAERN Cc1ncc(C(=O)NC2CC(CO)C2)s1 ZINC000620885784 370042919 /nfs/dbraw/zinc/04/29/19/370042919.db2.gz YNIMKMVQZGHAFR-UHFFFAOYSA-N 0 0 226.301 0.952 10 0 BCAERN Cn1cccc1C(=O)NC1CC(CO)C1 ZINC000620887177 370042930 /nfs/dbraw/zinc/04/29/30/370042930.db2.gz QUFYUDUBWMJKFS-UHFFFAOYSA-N 0 0 208.261 0.526 10 0 BCAERN Cc1ncsc1C(=O)NC1CC(CO)C1 ZINC000620886666 370042944 /nfs/dbraw/zinc/04/29/44/370042944.db2.gz HOHWWJCOFSDECE-UHFFFAOYSA-N 0 0 226.301 0.952 10 0 BCAERN Cc1nccc(C(=O)NC2CC(CO)C2)n1 ZINC000620886856 370042996 /nfs/dbraw/zinc/04/29/96/370042996.db2.gz KIDSJXWDHVZYLT-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN O=C(CC[C@H]1CCCO1)NC1CC(CO)C1 ZINC000620887468 370044036 /nfs/dbraw/zinc/04/40/36/370044036.db2.gz XKMUXFONCXQAOY-VQXHTEKXSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc2n[nH]nc2c1 ZINC000620887463 370044097 /nfs/dbraw/zinc/04/40/97/370044097.db2.gz SQLNEHFMPOZSHB-UHFFFAOYSA-N 0 0 246.270 0.459 10 0 BCAERN CCc1nnsc1C(=O)NC1CC(CO)C1 ZINC000620887918 370044150 /nfs/dbraw/zinc/04/41/50/370044150.db2.gz LKQYJYUQHZSVEW-UHFFFAOYSA-N 0 0 241.316 0.601 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1Cc2ccccc2O1 ZINC000620887644 370044276 /nfs/dbraw/zinc/04/42/76/370044276.db2.gz HGASMIHGMLHIMX-QEIKUCIBSA-N 0 0 247.294 0.877 10 0 BCAERN CN1C[C@H](CNC(=O)c2ccccn2)CC1=O ZINC000074900561 370056831 /nfs/dbraw/zinc/05/68/31/370056831.db2.gz MHUPCZYNPBQGNG-VIFPVBQESA-N 0 0 233.271 0.290 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111082365 370064462 /nfs/dbraw/zinc/06/44/62/370064462.db2.gz YNXBCCYLUGSSQW-WOPDTQHZSA-N 0 0 249.314 0.767 10 0 BCAERN CCCCN(CC)C(=O)C1=NNC(=O)CC1 ZINC000035132799 168790862 /nfs/dbraw/zinc/79/08/62/168790862.db2.gz NYQDMKSXLFLZET-UHFFFAOYSA-N 0 0 225.292 0.901 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cnc2sccn2c1=O ZINC000075523436 370141575 /nfs/dbraw/zinc/14/15/75/370141575.db2.gz PKYADWBPCQOEGY-SVRRBLITSA-N 0 0 249.295 0.894 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CN1CCCCCC1=O ZINC000075529798 370143265 /nfs/dbraw/zinc/14/32/65/370143265.db2.gz KJJGSIIRUFJUBA-ZJUUUORDSA-N 0 0 224.304 0.914 10 0 BCAERN COCCOCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000076074732 370210447 /nfs/dbraw/zinc/21/04/47/370210447.db2.gz QRVDNYPBDOIDNP-DTWKUNHWSA-N 0 0 216.281 0.357 10 0 BCAERN CCCNC(=O)CCNC(=O)N[C@@H]1C[C@@H]1C ZINC000076076170 370211005 /nfs/dbraw/zinc/21/10/05/370211005.db2.gz XVTNDALETGOCAS-DTWKUNHWSA-N 0 0 227.308 0.610 10 0 BCAERN CC(C)C(=O)NCCNC(=O)N[C@H]1C[C@H]1C ZINC000075981891 370197272 /nfs/dbraw/zinc/19/72/72/370197272.db2.gz PGMYSGGIQSQHRP-BDAKNGLRSA-N 0 0 227.308 0.466 10 0 BCAERN CO[C@@H]1CN(Cc2noc(CN)n2)CC[C@@H]1C ZINC000310031909 370291352 /nfs/dbraw/zinc/29/13/52/370291352.db2.gz PTWZGFCOIQMJCL-DTWKUNHWSA-N 0 0 240.307 0.385 10 0 BCAERN CCN1CCO[C@H](CNCc2nccn2C)C1 ZINC000113266931 370396779 /nfs/dbraw/zinc/39/67/79/370396779.db2.gz VNTIMSLDUQDPTN-LLVKDONJSA-N 0 0 238.335 0.230 10 0 BCAERN CCN1CCO[C@@H](CNCc2ccn(C)n2)C1 ZINC000113266781 370397469 /nfs/dbraw/zinc/39/74/69/370397469.db2.gz BFLYLJQJTDWFGX-LBPRGKRZSA-N 0 0 238.335 0.230 10 0 BCAERN Cc1cnccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000113385748 370409264 /nfs/dbraw/zinc/40/92/64/370409264.db2.gz QGEMENIBLXCWCR-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN Nc1ccc2c(c1)C[C@@]1(C2)CC(=O)NC1=O ZINC000113424851 370410260 /nfs/dbraw/zinc/41/02/60/370410260.db2.gz JTMQLXKOEBPZFK-LBPRGKRZSA-N 0 0 216.240 0.400 10 0 BCAERN Cc1nc([C@@H]2CCCN2S(C)(=O)=O)no1 ZINC000349775681 370439288 /nfs/dbraw/zinc/43/92/88/370439288.db2.gz VERPSMPISYVPLL-ZETCQYMHSA-N 0 0 231.277 0.475 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CCC(O)(CO)CC1 ZINC000313601790 370597106 /nfs/dbraw/zinc/59/71/06/370597106.db2.gz LZVOYKOPRLCZCQ-QWRGUYRKSA-N 0 0 241.331 0.768 10 0 BCAERN CC(C)c1ccnc(S(N)(=O)=O)c1 ZINC000208798574 370572745 /nfs/dbraw/zinc/57/27/45/370572745.db2.gz JFPBCBSOQMDRBH-UHFFFAOYSA-N 0 0 200.263 0.852 10 0 BCAERN Cn1ccnc(N[C@@H]2CCCC[C@H]2CO)c1=O ZINC000078665990 370586310 /nfs/dbraw/zinc/58/63/10/370586310.db2.gz HXGXGVGKLIYIQS-VHSXEESVSA-N 0 0 237.303 0.743 10 0 BCAERN CO[C@H](C)C(=O)NCC[C@@H]1CCCO1 ZINC000079179212 370630072 /nfs/dbraw/zinc/63/00/72/370630072.db2.gz GFHJIKDXXYCTBR-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@H]2CC(F)(F)CN2)CO1 ZINC000568634002 326369704 /nfs/dbraw/zinc/36/97/04/326369704.db2.gz FTPXIFQACPLBEK-BWZBUEFSSA-N 0 0 234.246 0.277 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1ncccc1Br ZINC000083329074 181537881 /nfs/dbraw/zinc/53/78/81/181537881.db2.gz CBGOEOSCFMLYLV-RXMQYKEDSA-N 0 0 231.049 0.929 10 0 BCAERN N[C@@H](CO)c1nc(Cc2ccccc2)no1 ZINC000019987091 181551017 /nfs/dbraw/zinc/55/10/17/181551017.db2.gz YGCBSDRXUCGMCQ-VIFPVBQESA-N 0 0 219.244 0.653 10 0 BCAERN [NH3+][C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccccc2)C1 ZINC000056958632 181597472 /nfs/dbraw/zinc/59/74/72/181597472.db2.gz GTODXOQKGULQFP-ZJUUUORDSA-N 0 0 234.255 0.313 10 0 BCAERN N[C@H]1C(=O)N[C@H]1c1ccc(Br)cc1 ZINC000096988523 181636390 /nfs/dbraw/zinc/63/63/90/181636390.db2.gz SYCNXQNDYRLGNM-SFYZADRCSA-N 0 0 241.088 0.947 10 0 BCAERN [NH3+][C@H]1CCCC[C@H]1NC(=O)CCC(=O)[O-] ZINC000042430661 181642442 /nfs/dbraw/zinc/64/24/42/181642442.db2.gz KSYWSXKTTMFIGK-JGVFFNPUSA-N 0 0 214.265 0.237 10 0 BCAERN Nc1cc(-c2nnc3ccccn32)[nH]n1 ZINC000070647415 181675385 /nfs/dbraw/zinc/67/53/85/181675385.db2.gz FEYHACKRRLQHEM-UHFFFAOYSA-N 0 0 200.205 0.702 10 0 BCAERN Nc1cc(=O)[nH]n1[C@H]1CCCCC[C@@H]1O ZINC000054600720 181675940 /nfs/dbraw/zinc/67/59/40/181675940.db2.gz FVBMPGCXKMJOEL-YUMQZZPRSA-N 0 0 211.265 0.625 10 0 BCAERN Nc1cc(C(=O)N2CC[C@H](O)C2)n(C2CC2)c1 ZINC000061707198 181677774 /nfs/dbraw/zinc/67/77/74/181677774.db2.gz NEUNKLYQKPFXJO-JTQLQIEISA-N 0 0 235.287 0.612 10 0 BCAERN CCN1CCO[C@@H](CNc2nnc(C)s2)C1 ZINC000125616845 371363775 /nfs/dbraw/zinc/36/37/75/371363775.db2.gz VXPAHBXVHPXHHT-VIFPVBQESA-N 0 0 242.348 0.979 10 0 BCAERN Nc1cc(CN2C(=O)CNC2=O)ccc1Cl ZINC000036964718 181680960 /nfs/dbraw/zinc/68/09/60/181680960.db2.gz NBMVPSZVYWZEKE-UHFFFAOYSA-N 0 0 239.662 0.974 10 0 BCAERN Nc1cc2c(cc1OCCCO)CCC(=O)N2 ZINC000035341668 181692901 /nfs/dbraw/zinc/69/29/01/181692901.db2.gz JSHBVBULYAWOQH-UHFFFAOYSA-N 0 0 236.271 0.915 10 0 BCAERN Nc1ccc(=O)n(CCn2ccccc2=O)c1 ZINC000037065306 181698275 /nfs/dbraw/zinc/69/82/75/181698275.db2.gz NCVXXOVPLHYPGF-UHFFFAOYSA-N 0 0 231.255 0.292 10 0 BCAERN Nc1ccc(C(=O)N2CC[C@H](O)C2)c(N)c1 ZINC000061707244 181700395 /nfs/dbraw/zinc/70/03/95/181700395.db2.gz PIGHOECJUCMFRA-QMMMGPOBSA-N 0 0 221.260 0.058 10 0 BCAERN Nc1cccc(OC[C@H](O)Cn2cccn2)c1 ZINC000051328611 181747418 /nfs/dbraw/zinc/74/74/18/181747418.db2.gz CECYEOPZBFAYDO-LLVKDONJSA-N 0 0 233.271 0.905 10 0 BCAERN Nc1cccc(CS(=O)(=O)NC2CC2)c1 ZINC000037052919 181743366 /nfs/dbraw/zinc/74/33/66/181743366.db2.gz KMULOFFKMZANMN-UHFFFAOYSA-N 0 0 226.301 0.851 10 0 BCAERN Nc1cccc(Cl)c1NCCS(N)(=O)=O ZINC000036744693 181744968 /nfs/dbraw/zinc/74/49/68/181744968.db2.gz UYWYQMCQIHGWDQ-UHFFFAOYSA-N 0 0 249.723 0.623 10 0 BCAERN Nc1ccc(S(=O)(=O)CCO)cc1F ZINC000098210005 181723445 /nfs/dbraw/zinc/72/34/45/181723445.db2.gz SXMBADGAFBQQII-UHFFFAOYSA-N 0 0 219.237 0.174 10 0 BCAERN Nc1ccccc1CCN1C(=O)CCC1=O ZINC000052918765 181753906 /nfs/dbraw/zinc/75/39/06/181753906.db2.gz GXIKJMRWKNXLBP-UHFFFAOYSA-N 0 0 218.256 0.960 10 0 BCAERN Nc1ccn(CC(=O)N2CCCCCC2)n1 ZINC000037418598 181759612 /nfs/dbraw/zinc/75/96/12/181759612.db2.gz ANSYEBVIYDLQSS-UHFFFAOYSA-N 0 0 222.292 0.868 10 0 BCAERN Nc1cccnc1[S@@](=O)C[C@@H]1CCOC1 ZINC000042198315 181759672 /nfs/dbraw/zinc/75/96/72/181759672.db2.gz PYGLTYSYYNIRHJ-ANRSDYALSA-N 0 0 226.301 0.808 10 0 BCAERN C[C@H]1C(=O)NC(=O)C[C@@H]1c1nccs1 ZINC000161786444 371564458 /nfs/dbraw/zinc/56/44/58/371564458.db2.gz GAYPLRQHSOWPKT-RITPCOANSA-N 0 0 210.258 0.909 10 0 BCAERN C[C@@H](NC(N)=S)C(=O)NC(C)(C)C ZINC000161802095 371565879 /nfs/dbraw/zinc/56/58/79/371565879.db2.gz VLTDEYNZDCHPSO-RXMQYKEDSA-N 0 0 203.311 0.123 10 0 BCAERN Nc1n[nH]c(CNc2ccc(O)cc2)n1 ZINC000041050635 181781487 /nfs/dbraw/zinc/78/14/87/181781487.db2.gz FDCZBUBYWAPWQZ-UHFFFAOYSA-N 0 0 205.221 0.705 10 0 BCAERN CS(=O)(=O)Cc1nnc2cncc(Cl)n21 ZINC000162071973 371608598 /nfs/dbraw/zinc/60/85/98/371608598.db2.gz BIDGNWCAPSAJEZ-UHFFFAOYSA-N 0 0 246.679 0.322 10 0 BCAERN Clc1cncc2nnc(-c3cn[nH]n3)n21 ZINC000162095787 371609474 /nfs/dbraw/zinc/60/94/74/371609474.db2.gz AOCDRDDKJGDPQL-UHFFFAOYSA-N 0 0 221.611 0.563 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCCC(=O)C2)CO1 ZINC000162101352 371611928 /nfs/dbraw/zinc/61/19/28/371611928.db2.gz KANMVYWSWDPRSI-BDAKNGLRSA-N 0 0 211.261 0.603 10 0 BCAERN CC[C@H]1CN=C(N[C@@H](C)C(=O)NC)S1 ZINC000230003236 371632163 /nfs/dbraw/zinc/63/21/63/371632163.db2.gz GYQLFZLZBNSKBF-BQBZGAKWSA-N 0 0 215.322 0.592 10 0 BCAERN Nc1nc2[nH]c3ccccc3c2c(=O)[nH]1 ZINC000038951105 181789786 /nfs/dbraw/zinc/78/97/86/181789786.db2.gz QFPJRUKSXXTQNU-UHFFFAOYSA-N 0 0 200.201 0.987 10 0 BCAERN C[C@H](C(N)=S)N1CCCCS1(=O)=O ZINC000162526944 371706057 /nfs/dbraw/zinc/70/60/57/371706057.db2.gz YTXSIBYAYSHHES-ZCFIWIBFSA-N 0 0 222.335 0.087 10 0 BCAERN C[C@](O)(C(N)=O)c1ccc(Br)o1 ZINC000131837355 371693076 /nfs/dbraw/zinc/69/30/76/371693076.db2.gz MOVIUUFAWLRRQH-SSDOTTSWSA-N 0 0 234.049 0.735 10 0 BCAERN C[C@@](O)(C(N)=O)c1ccc(Br)o1 ZINC000131837610 371693105 /nfs/dbraw/zinc/69/31/05/371693105.db2.gz MOVIUUFAWLRRQH-ZETCQYMHSA-N 0 0 234.049 0.735 10 0 BCAERN CN1CCN(C)[C@H](Cc2nccs2)C1 ZINC000131878695 371703448 /nfs/dbraw/zinc/70/34/48/371703448.db2.gz XLIYDURQODSCGE-SECBINFHSA-N 0 0 211.334 0.931 10 0 BCAERN COC1CC(C(=O)N2CCC[C@H](O)[C@@H]2C)C1 ZINC000627609792 371778254 /nfs/dbraw/zinc/77/82/54/371778254.db2.gz AQMADECDJQMYNO-PMUOWJKOSA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)[C@H]1CNCC[C@@H](C)S1(=O)=O ZINC000132402207 371809245 /nfs/dbraw/zinc/80/92/45/371809245.db2.gz DHRVPXVVEPLKIB-RKDXNWHRSA-N 0 0 205.323 0.808 10 0 BCAERN CNc1cnc(C(=O)N[C@H]2C[C@H]2C)cn1 ZINC000230103887 371849570 /nfs/dbraw/zinc/84/95/70/371849570.db2.gz XBSKOAIQYCESAQ-RQJHMYQMSA-N 0 0 206.249 0.657 10 0 BCAERN COc1cc(-c2nc(C=O)c[nH]2)ncn1 ZINC000230185823 371866459 /nfs/dbraw/zinc/86/64/59/371866459.db2.gz WTUBUUMYHFEYJB-UHFFFAOYSA-N 0 0 204.189 0.688 10 0 BCAERN O=C1C[S@@](=O)c2ncc(Cl)cc2N1 ZINC000162864709 371871637 /nfs/dbraw/zinc/87/16/37/371871637.db2.gz SXADGQJXRFJMLR-ZDUSSCGKSA-N 0 0 216.649 0.795 10 0 BCAERN Nc1snnc1CN1CCCOCC1 ZINC000061933830 181820359 /nfs/dbraw/zinc/82/03/59/181820359.db2.gz JJOGYZCLKRFSFI-UHFFFAOYSA-N 0 0 214.294 0.343 10 0 BCAERN C[C@H]1CNc2cnccc2S(=O)(=O)C1 ZINC000162929435 371887551 /nfs/dbraw/zinc/88/75/51/371887551.db2.gz HUFRLAHVAVPIFH-ZETCQYMHSA-N 0 0 212.274 0.917 10 0 BCAERN CNC(=S)N[C@H]1CCO[C@H]1C1CC1 ZINC000230306119 371888992 /nfs/dbraw/zinc/88/89/92/371888992.db2.gz FXEKPUUBVMNGHG-YUMQZZPRSA-N 0 0 200.307 0.648 10 0 BCAERN Nc1nc(-c2ccnnc2)nc(=S)[nH]1 ZINC000132694443 371898879 /nfs/dbraw/zinc/89/88/79/371898879.db2.gz ROFGIKDCEJAVAG-UHFFFAOYSA-N 0 0 206.234 0.200 10 0 BCAERN CS(=O)(=O)CCNc1ccnc(F)c1 ZINC000227641087 371913008 /nfs/dbraw/zinc/91/30/08/371913008.db2.gz YQWOPWSYGIRCAW-UHFFFAOYSA-N 0 0 218.253 0.677 10 0 BCAERN CO[C@@H]1C(=O)C[C@@H]1OC1CCOCC1 ZINC000132774226 371920654 /nfs/dbraw/zinc/92/06/54/371920654.db2.gz IDHFDPULLRIZKD-VHSXEESVSA-N 0 0 200.234 0.538 10 0 BCAERN O[C@@H]1CON(Cc2cnc(Cl)s2)C1 ZINC000306188667 371997098 /nfs/dbraw/zinc/99/70/98/371997098.db2.gz OWTHLPCOUGSSBC-YFKPBYRVSA-N 0 0 220.681 0.905 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@H]([C@H](C)O)C1 ZINC000228155338 371997584 /nfs/dbraw/zinc/99/75/84/371997584.db2.gz JZFPCVUBKNPGHD-DTWKUNHWSA-N 0 0 221.322 0.427 10 0 BCAERN C[C@H](C(N)=S)S(=O)(=O)N1CC[C@@H](C)C1 ZINC000227900525 371954934 /nfs/dbraw/zinc/95/49/34/371954934.db2.gz WZRPSWZUBJXZLJ-RNFRBKRXSA-N 0 0 236.362 0.333 10 0 BCAERN C[C@@H]1C[C@]2(CC[N@@H+]1C)NC(=S)NC2=O ZINC000133322395 372021888 /nfs/dbraw/zinc/02/18/88/372021888.db2.gz BZKWQGGPWKBGBQ-MUWHJKNJSA-N 0 0 213.306 0.255 10 0 BCAERN O=S(=O)(N[C@@H]1CCSC1)c1cc[nH]n1 ZINC000231382287 372024375 /nfs/dbraw/zinc/02/43/75/372024375.db2.gz DMXHZJBAEATAEI-ZCFIWIBFSA-N 0 0 233.318 0.194 10 0 BCAERN O=S(=O)(N[C@H]1CCSC1)c1cc[nH]n1 ZINC000231382307 372024411 /nfs/dbraw/zinc/02/44/11/372024411.db2.gz DMXHZJBAEATAEI-LURJTMIESA-N 0 0 233.318 0.194 10 0 BCAERN Nc1ccc(Cl)nc1N1CC[C@@H](O)C1 ZINC000228445163 372029133 /nfs/dbraw/zinc/02/91/33/372029133.db2.gz KNQHVFFFHQTSTC-ZCFIWIBFSA-N 0 0 213.668 0.888 10 0 BCAERN COC(C)(C)C(=O)N1C[C@@H](O)C[C@H]1C ZINC000306513511 372029354 /nfs/dbraw/zinc/02/93/54/372029354.db2.gz AOFRIJMGUNGLEC-SFYZADRCSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)C1CCS(=O)CC1 ZINC000306551498 372033474 /nfs/dbraw/zinc/03/34/74/372033474.db2.gz FPXIEIVJWSRGPC-SIOPIFAHSA-N 0 0 219.306 0.302 10 0 BCAERN N=C1NC(=O)[C@H](c2ccc(Cl)cc2)N1 ZINC000133389804 372035435 /nfs/dbraw/zinc/03/54/35/372035435.db2.gz POHQYCOTAJRDMR-ZETCQYMHSA-N 0 0 209.636 0.826 10 0 BCAERN CC[C@](C)(O)CN1C[C@@H](C)CS1(=O)=O ZINC000228519865 372040337 /nfs/dbraw/zinc/04/03/37/372040337.db2.gz REUJZGPCRBBIEW-BDAKNGLRSA-N 0 0 221.322 0.429 10 0 BCAERN C[C@H](N[C@@H]1CCC(=O)NC1=O)C(F)F ZINC000228515819 372040481 /nfs/dbraw/zinc/04/04/81/372040481.db2.gz XKZZLWYUKWACHG-CRCLSJGQSA-N 0 0 206.192 0.035 10 0 BCAERN N=C1NC(=O)[C@@H](c2cccc(Cl)c2)N1 ZINC000133429770 372047557 /nfs/dbraw/zinc/04/75/57/372047557.db2.gz LLPWVDMMNHTLCD-SSDOTTSWSA-N 0 0 209.636 0.826 10 0 BCAERN O=C1C[C@@H](O)CN1C[C@H]1CCSC1 ZINC000228613116 372056720 /nfs/dbraw/zinc/05/67/20/372056720.db2.gz UHKAJLQAKOZDCR-HTQZYQBOSA-N 0 0 201.291 0.333 10 0 BCAERN CNC1(C(=O)OC)C[C@H](C)O[C@@H](C)C1 ZINC000133488489 372059491 /nfs/dbraw/zinc/05/94/91/372059491.db2.gz HSKOCIMELYTQMT-YUMQZZPRSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@@H](C[S@@](C)=O)N1C(=S)N=NC1N ZINC000229066443 372114516 /nfs/dbraw/zinc/11/45/16/372114516.db2.gz QUYNJPAYMRAKND-ANLJXJSMSA-N 0 0 220.323 0.089 10 0 BCAERN Cn1cnnc1C(=O)c1ncccc1F ZINC000306757554 372064428 /nfs/dbraw/zinc/06/44/28/372064428.db2.gz SRCUUVAGVUVHRY-UHFFFAOYSA-N 0 0 206.180 0.580 10 0 BCAERN O=c1[nH]cnn1Cc1nnsc1Cl ZINC000306801551 372068712 /nfs/dbraw/zinc/06/87/12/372068712.db2.gz RFHYADYXDQMCAS-UHFFFAOYSA-N 0 0 217.641 0.125 10 0 BCAERN Cn1nccc1[C@H](NN)[C@@H]1CCSC1 ZINC000133598241 372080612 /nfs/dbraw/zinc/08/06/12/372080612.db2.gz KKXKEZLEXWANCE-VXNVDRBHSA-N 0 0 212.322 0.678 10 0 BCAERN CCN=C1NC(=O)[C@@H](c2ccsc2)N1 ZINC000133610925 372082542 /nfs/dbraw/zinc/08/25/42/372082542.db2.gz MFDTZZOSNCARCK-SSDOTTSWSA-N 0 0 209.274 0.885 10 0 BCAERN C[S@@](N)(=O)=Nc1ccnc(Cl)n1 ZINC000404596545 372095937 /nfs/dbraw/zinc/09/59/37/372095937.db2.gz YBLISTXIFVUPCU-LBPRGKRZSA-N 0 0 206.658 0.733 10 0 BCAERN Cn1nccc1C(=O)N1CCCC(=O)C1 ZINC000133837680 372121017 /nfs/dbraw/zinc/12/10/17/372121017.db2.gz MYLRWZXCBZELBH-UHFFFAOYSA-N 0 0 207.233 0.225 10 0 BCAERN O=C([O-])[C@@H]1CCCN1C(=O)C[NH+]1CCCCC1 ZINC000032025368 372136293 /nfs/dbraw/zinc/13/62/93/372136293.db2.gz RQZMSWDXDOMAQA-JTQLQIEISA-N 0 0 240.303 0.548 10 0 BCAERN Cc1cc(NCc2nnn[n-]2)nc(Cl)n1 ZINC000229295132 372137273 /nfs/dbraw/zinc/13/72/73/372137273.db2.gz JKVHZADDNMDTRI-UHFFFAOYSA-N 0 0 225.643 0.564 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCN(c2nccs2)C1 ZINC000229310055 372140845 /nfs/dbraw/zinc/14/08/45/372140845.db2.gz UDFINULLOSOYKV-QMMMGPOBSA-N 0 0 213.262 0.135 10 0 BCAERN CCCS(=O)(=O)N1CCCC(=O)C1 ZINC000133970008 372143070 /nfs/dbraw/zinc/14/30/70/372143070.db2.gz PIZNWTLRFXRUTN-UHFFFAOYSA-N 0 0 205.279 0.391 10 0 BCAERN CS(=O)(=O)c1cccc2[nH]c(N)nc21 ZINC000134216566 372180927 /nfs/dbraw/zinc/18/09/27/372180927.db2.gz NWHPUDFXSBJGNG-UHFFFAOYSA-N 0 0 211.246 0.549 10 0 BCAERN Nc1c(F)ccc(S(N)(=O)=O)c1F ZINC000229696652 372182740 /nfs/dbraw/zinc/18/27/40/372182740.db2.gz ZLDPASXRQWFIHI-UHFFFAOYSA-N 0 0 208.189 0.194 10 0 BCAERN C[C@@]1(N2C(=S)N=NC2N)CCOC1 ZINC000229493748 372158216 /nfs/dbraw/zinc/15/82/16/372158216.db2.gz PUPQQBVBSFGGTQ-SSDOTTSWSA-N 0 0 200.267 0.285 10 0 BCAERN CCc1nnc(CN2CCCC(=O)C2)o1 ZINC000134215109 372181526 /nfs/dbraw/zinc/18/15/26/372181526.db2.gz PHVFANVUJAAGKI-UHFFFAOYSA-N 0 0 209.249 0.797 10 0 BCAERN O=C1CCCN(C[C@@H](O)C(F)(F)F)C1 ZINC000134120252 372163004 /nfs/dbraw/zinc/16/30/04/372163004.db2.gz NFKGGEYHJUIFKX-SSDOTTSWSA-N 0 0 211.183 0.575 10 0 BCAERN Cc1nnc(CN2CCCC(=O)C2)n1C ZINC000134153279 372168442 /nfs/dbraw/zinc/16/84/42/372168442.db2.gz JNQGLDMUCPLHMZ-UHFFFAOYSA-N 0 0 208.265 0.288 10 0 BCAERN [NH3+][C@@H]1CC(=O)N(C[C@@H]2CSCCS2)C1 ZINC000229640896 372176190 /nfs/dbraw/zinc/17/61/90/372176190.db2.gz XIBBPGBBJKEUSH-HTQZYQBOSA-N 0 0 232.374 0.395 10 0 BCAERN Nc1nnnn1C[C@H]1CSCCS1 ZINC000229657063 372177835 /nfs/dbraw/zinc/17/78/35/372177835.db2.gz RQJBJRFQRYUFNT-YFKPBYRVSA-N 0 0 217.323 0.104 10 0 BCAERN Cn1ccnc1[C@@H](NN)c1cscn1 ZINC000229647303 372177859 /nfs/dbraw/zinc/17/78/59/372177859.db2.gz ISNJLBGEBICLGK-ZETCQYMHSA-N 0 0 209.278 0.429 10 0 BCAERN O=C(c1ccncc1)N1CCCC(=O)C1 ZINC000133909720 372128159 /nfs/dbraw/zinc/12/81/59/372128159.db2.gz VBSIWGYADJAOJN-UHFFFAOYSA-N 0 0 204.229 0.887 10 0 BCAERN N[C@H]1CCC(=O)N(CCc2ccccc2)C1=O ZINC000031992892 372129971 /nfs/dbraw/zinc/12/99/71/372129971.db2.gz ARFWPJVFZFYKJK-NSHDSACASA-N 0 0 232.283 0.705 10 0 BCAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CCCC2(C1)OCCO2 ZINC000134233624 372184493 /nfs/dbraw/zinc/18/44/93/372184493.db2.gz GGEJFVKXEURPLW-SNVBAGLBSA-N 0 0 241.287 0.689 10 0 BCAERN Cc1nccnc1NC[C@H](C)[S@](C)=O ZINC000229739948 372188222 /nfs/dbraw/zinc/18/82/22/372188222.db2.gz PRSLRWCXEKTRSX-WJWGPLDTSA-N 0 0 213.306 0.964 10 0 BCAERN C[N@@H+]1CCC[C@@]2(C1)N[C@H](C(=O)[O-])CCS2 ZINC000134329610 372195989 /nfs/dbraw/zinc/19/59/89/372195989.db2.gz ZFFQGQNIOATYDX-WCBMZHEXSA-N 0 0 230.333 0.588 10 0 BCAERN O=C(c1cncnc1)N1CCCC(=O)C1 ZINC000229806159 372196364 /nfs/dbraw/zinc/19/63/64/372196364.db2.gz DMBCHOHRMHEODP-UHFFFAOYSA-N 0 0 205.217 0.282 10 0 BCAERN CCOCCOCC(=O)N[C@H]1C[C@H]1C ZINC000171045002 372273770 /nfs/dbraw/zinc/27/37/70/372273770.db2.gz STFFJRCJMLCOHO-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)s1 ZINC000171048566 372275136 /nfs/dbraw/zinc/27/51/36/372275136.db2.gz JLQYPGSNPHXEAQ-WDSKDSINSA-N 0 0 224.285 0.985 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(OCC(N)=O)c1 ZINC000171054160 372281788 /nfs/dbraw/zinc/28/17/88/372281788.db2.gz NAGZPZINZCZNQA-KCJUWKMLSA-N 0 0 248.282 0.689 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H]1C[C@H]1C ZINC000171062180 372288213 /nfs/dbraw/zinc/28/82/13/372288213.db2.gz JIFUCKSXAGANRV-MUWHJKNJSA-N 0 0 235.287 0.744 10 0 BCAERN CCOC(=O)CN(C)C[C@@H](O)COC(C)(C)C ZINC000171147311 372372947 /nfs/dbraw/zinc/37/29/47/372372947.db2.gz LIFULXQCIWYBDK-SNVBAGLBSA-N 0 0 247.335 0.657 10 0 BCAERN COC[C@@H](C)C(=O)N(C)CC(=O)NC1CC1 ZINC000171431634 372582993 /nfs/dbraw/zinc/58/29/93/372582993.db2.gz PCESNEXDFJLTJT-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN O=C(CCn1cc(CO)nn1)Nc1ccccc1 ZINC000052222436 181948787 /nfs/dbraw/zinc/94/87/87/181948787.db2.gz UTRLXRRCEFPGEI-UHFFFAOYSA-N 0 0 246.270 0.799 10 0 BCAERN CCNC(=O)NC(=O)CN1CCS[C@@H](C)C1 ZINC000171700687 372737855 /nfs/dbraw/zinc/73/78/55/372737855.db2.gz IAPGGTGFSWXUBJ-QMMMGPOBSA-N 0 0 245.348 0.269 10 0 BCAERN O=C1C(=O)N(CO)c2ccc(Cl)cc21 ZINC000008731207 372867013 /nfs/dbraw/zinc/86/70/13/372867013.db2.gz XEOFIHIFFQYKGH-UHFFFAOYSA-N 0 0 211.604 0.819 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1COCCC1=O ZINC000039093905 372867374 /nfs/dbraw/zinc/86/73/74/372867374.db2.gz JRBAJAHBZWVPQI-ZETCQYMHSA-N 0 0 215.249 0.869 10 0 BCAERN CNc1cn[nH]c(=O)c1Br ZINC000039169168 372891924 /nfs/dbraw/zinc/89/19/24/372891924.db2.gz BHSLLQWFBOQXGI-UHFFFAOYSA-N 0 0 204.027 0.574 10 0 BCAERN O=C(CSC[C@@H](O)CO)Nc1nccs1 ZINC000086660429 182009652 /nfs/dbraw/zinc/00/96/52/182009652.db2.gz AYFMGVZOQBGPKE-LURJTMIESA-N 0 0 248.329 0.168 10 0 BCAERN CCNS(=O)(=O)N1CCS[C@@H](C)C1 ZINC000172455475 372978488 /nfs/dbraw/zinc/97/84/88/372978488.db2.gz KIIMGKPGGUJJIX-ZETCQYMHSA-N 0 0 224.351 0.278 10 0 BCAERN O=C1NCCn2c1nnc2C(F)(F)F ZINC000141562926 372978600 /nfs/dbraw/zinc/97/86/00/372978600.db2.gz RJNNTMBQPSTNQP-UHFFFAOYSA-N 0 0 206.127 0.040 10 0 BCAERN O=C(Cc1ccccc1O)N[C@H]1CCCNC1=O ZINC000112022771 182046392 /nfs/dbraw/zinc/04/63/92/182046392.db2.gz LIRAUTJNRRRXOM-JTQLQIEISA-N 0 0 248.282 0.330 10 0 BCAERN O=C(Cc1ccon1)N1CC(O)(C2CC2)C1 ZINC000333144906 182056051 /nfs/dbraw/zinc/05/60/51/182056051.db2.gz KXPBRCYTQKYEHA-UHFFFAOYSA-N 0 0 222.244 0.200 10 0 BCAERN CC(C)(C)NC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040167488 373112601 /nfs/dbraw/zinc/11/26/01/373112601.db2.gz KOCXLBGJCGRJHN-SSDOTTSWSA-N 0 0 232.305 0.395 10 0 BCAERN O=C(Cn1ncc2ccccc2c1=O)NC1CC1 ZINC000005453181 182074758 /nfs/dbraw/zinc/07/47/58/182074758.db2.gz IPYUPDURNYAFQR-UHFFFAOYSA-N 0 0 243.266 0.675 10 0 BCAERN C[C@@H]1C[C@@H](CO)CCN1S(=O)(=O)C1CC1 ZINC000632790856 373143446 /nfs/dbraw/zinc/14/34/46/373143446.db2.gz MFYXDYHAHYSJMT-BDAKNGLRSA-N 0 0 233.333 0.571 10 0 BCAERN C[C@@H]1C[C@@H](CO)CCN1S(=O)(=O)CC1CC1 ZINC000632790890 373143500 /nfs/dbraw/zinc/14/35/00/373143500.db2.gz NPKIUHBKJBMZKQ-KOLCDFICSA-N 0 0 247.360 0.819 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@@H](CO)C1 ZINC000036138428 182081878 /nfs/dbraw/zinc/08/18/78/182081878.db2.gz KWAVIHKNGGZXLE-SNVBAGLBSA-N 0 0 228.292 0.143 10 0 BCAERN Cc1conc1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000633292839 373454493 /nfs/dbraw/zinc/45/44/93/373454493.db2.gz NJKPOAPXCMCVHP-BDAKNGLRSA-N 0 0 224.260 0.968 10 0 BCAERN Cc1conc1C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000633292841 373454686 /nfs/dbraw/zinc/45/46/86/373454686.db2.gz NJKPOAPXCMCVHP-IUCAKERBSA-N 0 0 224.260 0.968 10 0 BCAERN Cc1nnccc1C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000633364928 373498534 /nfs/dbraw/zinc/49/85/34/373498534.db2.gz JVRZWRXKFMHPKK-WPRPVWTQSA-N 0 0 235.287 0.628 10 0 BCAERN CC(C)([C@@H](O)c1cc[nH]c1)S(C)(=O)=O ZINC000069715685 373638435 /nfs/dbraw/zinc/63/84/35/373638435.db2.gz KYRDPNFNYFNDCI-QMMMGPOBSA-N 0 0 217.290 0.871 10 0 BCAERN CC(C)([C@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000069715673 373645106 /nfs/dbraw/zinc/64/51/06/373645106.db2.gz LVUSBMOJIINWGY-MRVPVSSYSA-N 0 0 217.290 0.871 10 0 BCAERN CCn1c(C)nnc1CN1CCOCC1 ZINC000195008395 205701689 /nfs/dbraw/zinc/70/16/89/205701689.db2.gz GDQLEBCMNAHVKB-UHFFFAOYSA-N 0 0 210.281 0.439 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CC=CCN2)[C@@H](C)O1 ZINC000633672814 373676423 /nfs/dbraw/zinc/67/64/23/373676423.db2.gz YZWIPIDSFYPRNP-OPRDCNLKSA-N 0 0 210.277 0.703 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NCC2CC(O)C2)[C@@H](C)O1 ZINC000633704584 373698047 /nfs/dbraw/zinc/69/80/47/373698047.db2.gz RWYBQRROFTUPHZ-NBQXLRJMSA-N 0 0 227.304 0.687 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NCC2CC(O)C2)[C@@H](C)O1 ZINC000633704581 373698693 /nfs/dbraw/zinc/69/86/93/373698693.db2.gz RWYBQRROFTUPHZ-BHJIFMEASA-N 0 0 227.304 0.687 10 0 BCAERN O=C(NCCCO)[C@@H]1Cc2ccccc2N1 ZINC000040459377 182171153 /nfs/dbraw/zinc/17/11/53/182171153.db2.gz PRTHIKMCAYRUID-NSHDSACASA-N 0 0 220.272 0.522 10 0 BCAERN O=C(NCCCO)c1ccc2c(c1)CCN2 ZINC000037468659 182171863 /nfs/dbraw/zinc/17/18/63/182171863.db2.gz GPZJWATYGFBSDC-UHFFFAOYSA-N 0 0 220.272 0.767 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC[C@H](O)C(F)F)O1 ZINC000634001813 373886717 /nfs/dbraw/zinc/88/67/17/373886717.db2.gz MGJSXMIXQMTMSS-GJMOJQLCSA-N 0 0 237.246 0.686 10 0 BCAERN COc1cccc(S(N)(=O)=O)c1C ZINC000142695428 373843642 /nfs/dbraw/zinc/84/36/42/373843642.db2.gz IUVXGCWMVUNRDO-UHFFFAOYSA-N 0 0 201.247 0.651 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@H]1CSCN1 ZINC000038096864 182199313 /nfs/dbraw/zinc/19/93/13/182199313.db2.gz JCWQTIBALQBHDI-DTWKUNHWSA-N 0 0 230.333 0.334 10 0 BCAERN CC[C@]1(C)C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898960 373973482 /nfs/dbraw/zinc/97/34/82/373973482.db2.gz MOUPRXZMVUNMRE-JGVFFNPUSA-N 0 0 207.295 0.623 10 0 BCAERN CC[C@@]1(C)C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898962 373973890 /nfs/dbraw/zinc/97/38/90/373973890.db2.gz MOUPRXZMVUNMRE-YUMQZZPRSA-N 0 0 207.295 0.623 10 0 BCAERN CC(C)[C@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898939 373974066 /nfs/dbraw/zinc/97/40/66/373974066.db2.gz WSEFBXPMEJGKQM-JGVFFNPUSA-N 0 0 207.295 0.479 10 0 BCAERN C1CS[C@@H](c2nnc3n2CCNC3)C1 ZINC000070005900 374110089 /nfs/dbraw/zinc/11/00/89/374110089.db2.gz RATZMLAHLXRRTM-SSDOTTSWSA-N 0 0 210.306 0.949 10 0 BCAERN O=C(NC[C@H](O)C1CC1)[C@@H]1Cc2ccccc2N1 ZINC000071308269 182232595 /nfs/dbraw/zinc/23/25/95/182232595.db2.gz DUSWULTUXYAWFX-STQMWFEESA-N 0 0 246.310 0.910 10 0 BCAERN CCOC(=O)C(NC(=O)CC)=C(C)O ZINC000142995973 374123148 /nfs/dbraw/zinc/12/31/48/374123148.db2.gz LSYZSIZGEZOGQW-MRVPVSSYSA-N 0 0 201.222 0.033 10 0 BCAERN C[C@H](Nc1nncs1)C(=O)N(C)C ZINC000069966247 374101973 /nfs/dbraw/zinc/10/19/73/374101973.db2.gz YGXPOPJLGLEJEQ-YFKPBYRVSA-N 0 0 200.267 0.427 10 0 BCAERN CS(=O)(=O)[C@@H]1NCCc2ccccc21 ZINC000142835963 374102311 /nfs/dbraw/zinc/10/23/11/374102311.db2.gz CSCPALDFWCASQM-JTQLQIEISA-N 0 0 211.286 0.876 10 0 BCAERN O=C(NC[C@@H]1C[C@H]1C1CCC1)C1(CO)COC1 ZINC000333328229 182230201 /nfs/dbraw/zinc/23/02/01/182230201.db2.gz VSBJFRBTJRSEKV-QWRGUYRKSA-N 0 0 239.315 0.548 10 0 BCAERN CCc1nsc(N2C[C@@H](OC)C[C@H]2CO)n1 ZINC000381678633 374139717 /nfs/dbraw/zinc/13/97/17/374139717.db2.gz XSEYIWDDYXHWAC-YUMQZZPRSA-N 0 0 243.332 0.687 10 0 BCAERN CCOC(=O)c1nnc2ccc(N)cc2c1O ZINC000143231111 374145291 /nfs/dbraw/zinc/14/52/91/374145291.db2.gz SYESXLNLQVNDEV-UHFFFAOYSA-N 0 0 233.227 0.682 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccon1 ZINC000084228514 182242765 /nfs/dbraw/zinc/24/27/65/182242765.db2.gz ZBTYHNINQCZDHE-VXNVDRBHSA-N 0 0 210.233 0.565 10 0 BCAERN C[C@H](c1nccs1)N1C[C@@H](O)CC1=O ZINC000070735199 374184613 /nfs/dbraw/zinc/18/46/13/374184613.db2.gz UPPNFHXFLSEWAU-RQJHMYQMSA-N 0 0 212.274 0.797 10 0 BCAERN C[C@@H](O)S(=O)(=O)c1cccc(N)c1 ZINC000143620722 374229073 /nfs/dbraw/zinc/22/90/73/374229073.db2.gz ZCHMLGXAGKCCEZ-LURJTMIESA-N 0 0 201.247 0.381 10 0 BCAERN C[C@@H](c1nccs1)N1C[C@H](O)CC1=O ZINC000070735196 374185891 /nfs/dbraw/zinc/18/58/91/374185891.db2.gz UPPNFHXFLSEWAU-NKWVEPMBSA-N 0 0 212.274 0.797 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@@H]2C[C@@H]2C)C1 ZINC000246189970 374190198 /nfs/dbraw/zinc/19/01/98/374190198.db2.gz IMUVGEAEXCTGAT-INTQDDNPSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H]1CC[C@](C(=O)[O-])([NH+]2CCOCC2)C1 ZINC000070766087 374190380 /nfs/dbraw/zinc/19/03/80/374190380.db2.gz DLLHGNKMIBKBTR-KOLCDFICSA-N 0 0 213.277 0.962 10 0 BCAERN O=C(NCc1ccccn1)c1ccc(=O)[nH]c1 ZINC000020298546 182260018 /nfs/dbraw/zinc/26/00/18/182260018.db2.gz PQSHFFOFMIIUTN-UHFFFAOYSA-N 0 0 229.239 0.700 10 0 BCAERN O=C(NCc1cn[nH]c1)c1cn2ccccc2n1 ZINC000038006943 182269779 /nfs/dbraw/zinc/26/97/79/182269779.db2.gz JPSZHTAHWSVKJD-UHFFFAOYSA-N 0 0 241.254 0.987 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000223971432 259570877 /nfs/dbraw/zinc/57/08/77/259570877.db2.gz NXLJPIFLAHQVIY-AEJSXWLSSA-N 0 0 224.304 0.627 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1cn[nH]c1 ZINC000179218332 182293061 /nfs/dbraw/zinc/29/30/61/182293061.db2.gz XYCXKNAVINCWTH-PSASIEDQSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccncn1 ZINC000275159757 182293534 /nfs/dbraw/zinc/29/35/34/182293534.db2.gz OJXHCUXGTJJYQS-SCZZXKLOSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cn[nH]c1 ZINC000052012741 182293940 /nfs/dbraw/zinc/29/39/40/182293940.db2.gz WPMAAWCBGHUWCF-BDAKNGLRSA-N 0 0 209.249 0.443 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cscn1 ZINC000062663702 182294696 /nfs/dbraw/zinc/29/46/96/182294696.db2.gz YBTRGHWDVTWSPI-ZCFIWIBFSA-N 0 0 225.273 0.152 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1O)c1csnn1 ZINC000269565713 182333222 /nfs/dbraw/zinc/33/32/22/182333222.db2.gz OMNIBNJGMDINGD-CAHLUQPWSA-N 0 0 213.262 0.181 10 0 BCAERN O=C([O-])CCC(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 ZINC000037796768 182433376 /nfs/dbraw/zinc/43/33/76/182433376.db2.gz SVILVIJSPYJGGJ-DTWKUNHWSA-N 0 0 226.276 0.204 10 0 BCAERN O=C([O-])CN(C(=O)[C@H]1CCC[NH2+]C1)C1CC1 ZINC000040485050 182458646 /nfs/dbraw/zinc/45/86/46/182458646.db2.gz RPGGCOZKRUPDIV-QMMMGPOBSA-N 0 0 226.276 0.062 10 0 BCAERN O=C([O-])C[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000054302696 182484747 /nfs/dbraw/zinc/48/47/47/182484747.db2.gz PEEFKYNOVYWWCW-NXEZZACHSA-N 0 0 240.303 0.452 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](Cc2cccnc2)[NH2+]1 ZINC000082932097 182539546 /nfs/dbraw/zinc/53/95/46/182539546.db2.gz WCFRGDXJAGNGNR-VHSXEESVSA-N 0 0 206.245 0.829 10 0 BCAERN O=C([O-])c1cncc(NC(=O)[C@H]2CCC[NH2+]C2)c1 ZINC000062947109 182590455 /nfs/dbraw/zinc/59/04/55/182590455.db2.gz KBDCOIZPPJOHNO-QMMMGPOBSA-N 0 0 249.270 0.718 10 0 BCAERN CCOC(=O)CN(C)C[C@H]1CCOCO1 ZINC000050067055 170214971 /nfs/dbraw/zinc/21/49/71/170214971.db2.gz ZSZMDKGSTBTOFM-SECBINFHSA-N 0 0 217.265 0.244 10 0 BCAERN CCOC(=O)CSc1nnc(C)n1C ZINC000013989515 170230400 /nfs/dbraw/zinc/23/04/00/170230400.db2.gz XOSMSYHJHPIKGD-UHFFFAOYSA-N 0 0 215.278 0.779 10 0 BCAERN O=C(c1ccc(F)cc1)N1CCO[C@H](CO)C1 ZINC000167908002 182660605 /nfs/dbraw/zinc/66/06/05/182660605.db2.gz DBLGMJNUNVYDEJ-NSHDSACASA-N 0 0 239.246 0.659 10 0 BCAERN CCOC(=O)C[C@H](C)N[C@@H](C)c1nncn1C ZINC000050418150 170233309 /nfs/dbraw/zinc/23/33/09/170233309.db2.gz WXEJMIVZRUZXLO-IUCAKERBSA-N 0 0 240.307 0.807 10 0 BCAERN O=C1CC[C@H](Nc2ncncc2Cl)CN1 ZINC000163614078 182753751 /nfs/dbraw/zinc/75/37/51/182753751.db2.gz SNPIAJOJVNUBAQ-LURJTMIESA-N 0 0 226.667 0.821 10 0 BCAERN O=C1CN(CCc2cccs2)CC(=O)N1 ZINC000049819764 182761049 /nfs/dbraw/zinc/76/10/49/182761049.db2.gz AREVRESGJPEULP-UHFFFAOYSA-N 0 0 224.285 0.249 10 0 BCAERN O=C1NC2(CCCC2)C(=O)N1C[C@H]1CO1 ZINC000019519320 182795444 /nfs/dbraw/zinc/79/54/44/182795444.db2.gz BPMOBEFREJGHMG-ZETCQYMHSA-N 0 0 210.233 0.250 10 0 BCAERN O=C(Nc1ccncc1)[C@@H]1CNC(=O)C1 ZINC000110358358 182781487 /nfs/dbraw/zinc/78/14/87/182781487.db2.gz XLIDBHWYGPIERQ-ZETCQYMHSA-N 0 0 205.217 0.156 10 0 BCAERN O=C1NCCN1CCOc1ccc(CO)cc1 ZINC000020031081 182804513 /nfs/dbraw/zinc/80/45/13/182804513.db2.gz GIUHTRQSHOIYNM-UHFFFAOYSA-N 0 0 236.271 0.583 10 0 BCAERN O=C1OC[C@@H]1N1C(=O)c2ccccc2C1=O ZINC000032063719 182834458 /nfs/dbraw/zinc/83/44/58/182834458.db2.gz UMKXPOORLUIUAK-QMMMGPOBSA-N 0 0 217.180 0.208 10 0 BCAERN Cc1cnc([C@@H](C)NCC(=O)N(C)C)o1 ZINC000220893949 134313414 /nfs/dbraw/zinc/31/34/14/134313414.db2.gz YIELBKSFAZXOJI-MRVPVSSYSA-N 0 0 211.265 0.722 10 0 BCAERN O=S(=O)(NCc1cn[nH]c1)c1ccccc1 ZINC000038007124 182899355 /nfs/dbraw/zinc/89/93/55/182899355.db2.gz HYJUFOYYTBCLNE-UHFFFAOYSA-N 0 0 237.284 0.888 10 0 BCAERN O=c1[nH]c2ccc3c(c2[nH]c1=O)NCCC3 ZINC000013743366 182974377 /nfs/dbraw/zinc/97/43/77/182974377.db2.gz FUAXDGARKGHSIM-UHFFFAOYSA-N 0 0 217.228 0.575 10 0 BCAERN O=c1[nH]n(-c2ccccc2)c2cc[n+]([O-])cc12 ZINC000004900693 182981142 /nfs/dbraw/zinc/98/11/42/182981142.db2.gz JAKFOFNZWBDIAY-UHFFFAOYSA-N 0 0 227.223 0.952 10 0 BCAERN O=c1nc(C(F)(F)F)c2c([nH]1)CC[C@H](O)C2 ZINC000043464239 183009556 /nfs/dbraw/zinc/00/95/56/183009556.db2.gz GOOYROAUCZITAY-BYPYZUCNSA-N 0 0 234.177 0.638 10 0 BCAERN O=c1nc2n(cc1Br)CCO2 ZINC000082369421 183011695 /nfs/dbraw/zinc/01/16/95/183011695.db2.gz VXYRZCMLWVBSQI-UHFFFAOYSA-N 0 0 217.022 0.398 10 0 BCAERN O=c1oc(CO)cc2cc(O)cc(O)c21 ZINC000013327893 183012530 /nfs/dbraw/zinc/01/25/30/183012530.db2.gz BKFBBKNNGTZBPF-UHFFFAOYSA-N 0 0 208.169 0.697 10 0 BCAERN OCC1(n2ccc3c2ncnc3Cl)COC1 ZINC000095642905 183039441 /nfs/dbraw/zinc/03/94/41/183039441.db2.gz GHFBSDIXKDVZTJ-UHFFFAOYSA-N 0 0 239.662 0.803 10 0 BCAERN OCCNc1ccc(-c2nc[nH]n2)cc1 ZINC000042040750 183081272 /nfs/dbraw/zinc/08/12/72/183081272.db2.gz NGOVVSALXRIAQK-UHFFFAOYSA-N 0 0 204.233 0.876 10 0 BCAERN OC[C@@H](O)COc1cccc2[nH]ccc21 ZINC000032170251 183112698 /nfs/dbraw/zinc/11/26/98/183112698.db2.gz FNZTVUHCYCHOFH-MRVPVSSYSA-N 0 0 207.229 0.900 10 0 in-vitro BCAERN CCCC[C@]([NH3+])(Cc1c[nH]cn1)C(=O)[O-] ZINC000169318634 169015301 /nfs/dbraw/zinc/01/53/01/169015301.db2.gz IVQNYRCCCUITCE-JTQLQIEISA-N 0 0 211.265 0.925 10 0 BCAERN OCCc1nc2cc3c(cc2[nH]1)OCCO3 ZINC000075976626 183101936 /nfs/dbraw/zinc/10/19/36/183101936.db2.gz UCQZFTQZDFLIDG-UHFFFAOYSA-N 0 0 220.228 0.869 10 0 BCAERN OC[C@@H](O)CNc1ccc2c(c1)OCCO2 ZINC000037877913 183111057 /nfs/dbraw/zinc/11/10/57/183111057.db2.gz RIIKHPRRLMENLQ-VIFPVBQESA-N 0 0 225.244 0.223 10 0 BCAERN OC[C@@H]1CN(Cc2cccc3c2NCC3)CCO1 ZINC000130590322 183128222 /nfs/dbraw/zinc/12/82/22/183128222.db2.gz FGIZDPWCLCQSHK-ZDUSSCGKSA-N 0 0 248.326 0.848 10 0 BCAERN OC[C@H](O)CNc1cc(F)ccc1F ZINC000041579710 183144552 /nfs/dbraw/zinc/14/45/52/183144552.db2.gz DREMNBPEELNAHH-SSDOTTSWSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1c1cncc2nncn21 ZINC000328940303 183130005 /nfs/dbraw/zinc/13/00/05/183130005.db2.gz KPZXELCBXUHUEE-YUMQZZPRSA-N 0 0 237.238 0.033 10 0 BCAERN OC[C@H](O)CSC[C@H]1CCC[C@@H](O)C1 ZINC000308590576 183143729 /nfs/dbraw/zinc/14/37/29/183143729.db2.gz VBYPHLXPEGRSIZ-AEJSXWLSSA-N 0 0 220.334 0.624 10 0 BCAERN OC[C@H]1CCN(Cc2nccnc2Cl)C1 ZINC000095078724 183153980 /nfs/dbraw/zinc/15/39/80/183153980.db2.gz HFRUKICDNRLGNG-QMMMGPOBSA-N 0 0 227.695 0.944 10 0 BCAERN CCCCn1nnnc1C[NH2+]CCCC(=O)[O-] ZINC000035423250 169040493 /nfs/dbraw/zinc/04/04/93/169040493.db2.gz TWAHDNMSOLXHNJ-UHFFFAOYSA-N 0 0 241.295 0.428 10 0 BCAERN OC[C@H]1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12 ZINC000038236806 183158329 /nfs/dbraw/zinc/15/83/29/183158329.db2.gz AZDAIDRGKDVDCA-ZYUZMQFOSA-N 0 0 230.260 0.140 10 0 in-vitro BCAERN OCc1ccc(CSC[C@@H](O)CO)cc1 ZINC000076980075 183165186 /nfs/dbraw/zinc/16/51/86/183165186.db2.gz NHFIISXWZCWUNW-NSHDSACASA-N 0 0 228.313 0.765 10 0 BCAERN CCCN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000352984407 169058794 /nfs/dbraw/zinc/05/87/94/169058794.db2.gz KFEYJPXZCPBBEI-SNVBAGLBSA-N 0 0 201.266 0.660 10 0 BCAERN O[C@@H]1C=CC=C(I)[C@H]1O ZINC000035241843 183186453 /nfs/dbraw/zinc/18/64/53/183186453.db2.gz PGCYZXIWKRRLCW-PHDIDXHHSA-N 0 0 238.024 0.597 10 0 BCAERN O[C@@]1(c2cn[nH]n2)CCN(c2ccccn2)C1 ZINC000284388584 183218278 /nfs/dbraw/zinc/21/82/78/183218278.db2.gz ABZGAXYMAIXGPC-NSHDSACASA-N 0 0 231.259 0.298 10 0 BCAERN CCCN(CC(=O)N(C)C)c1ccc(N)cn1 ZINC000042421101 169093438 /nfs/dbraw/zinc/09/34/38/169093438.db2.gz HYADATBBDWFUGD-UHFFFAOYSA-N 0 0 236.319 0.968 10 0 BCAERN [O-][C@@]1(C(F)(F)F)ON=C2CC[NH2+]C[C@@H]21 ZINC000043464123 183216920 /nfs/dbraw/zinc/21/69/20/183216920.db2.gz BCLPOFHYPHGKJR-UJURSFKZSA-N 0 0 210.155 0.233 10 0 BCAERN [O-][C@@]1(C(F)(F)F)ON=C2CC[NH2+]C[C@H]21 ZINC000043464121 183216961 /nfs/dbraw/zinc/21/69/61/183216961.db2.gz BCLPOFHYPHGKJR-INEUFUBQSA-N 0 0 210.155 0.233 10 0 BCAERN O[C@H]1CCN(Cc2ccnc(Cl)n2)C1 ZINC000095077799 183239412 /nfs/dbraw/zinc/23/94/12/183239412.db2.gz FVPCBTBJHQZQSW-QMMMGPOBSA-N 0 0 213.668 0.697 10 0 BCAERN O[C@H]1CCCC[C@H]1NCc1csnn1 ZINC000051997719 183234531 /nfs/dbraw/zinc/23/45/31/183234531.db2.gz UPLIMMCEKGLCNC-BDAKNGLRSA-N 0 0 213.306 0.931 10 0 BCAERN O[C@H]1CCCN(c2nc3cccnc3[nH]2)C1 ZINC000095077757 183235201 /nfs/dbraw/zinc/23/52/01/183235201.db2.gz AKUFCGQXCSHANA-QMMMGPOBSA-N 0 0 218.260 0.919 10 0 BCAERN O[C@H]1CCC[C@H](NCc2csnn2)C1 ZINC000037166255 183236848 /nfs/dbraw/zinc/23/68/48/183236848.db2.gz SUEBCTNWXXVDTC-CBAPKCEASA-N 0 0 213.306 0.931 10 0 BCAERN CCCN(CCC)c1cc(=O)nc(N)[nH]1 ZINC000058825096 169152383 /nfs/dbraw/zinc/15/23/83/169152383.db2.gz WSELCNQJHQLWGT-UHFFFAOYSA-N 0 0 210.281 0.979 10 0 BCAERN CCCN(CCO)C(=O)c1c[nH]c(C)cc1=O ZINC000230276287 169164180 /nfs/dbraw/zinc/16/41/80/169164180.db2.gz RWIZYGAACBBPPI-UHFFFAOYSA-N 0 0 238.287 0.528 10 0 BCAERN CCC[NH+]1CCN(C[C@H](OCC)C(=O)[O-])CC1 ZINC000062749795 169203305 /nfs/dbraw/zinc/20/33/05/169203305.db2.gz MPSLYORGFJLINU-NSHDSACASA-N 0 0 244.335 0.504 10 0 BCAERN CCCNC(=O)CNCc1cn2ccccc2n1 ZINC000035138685 169227030 /nfs/dbraw/zinc/22/70/30/169227030.db2.gz BCJQAMCFJSRJFP-UHFFFAOYSA-N 0 0 246.314 0.950 10 0 BCAERN CCCNC(=O)C[NH2+][C@H](CCC)C(=O)[O-] ZINC000036839301 169229571 /nfs/dbraw/zinc/22/95/71/169229571.db2.gz VZUWHPAVBOPGEO-MRVPVSSYSA-N 0 0 216.281 0.356 10 0 BCAERN c1nc(CNCc2cccc3c2OCO3)n[nH]1 ZINC000037919660 183351660 /nfs/dbraw/zinc/35/16/60/183351660.db2.gz MSHYWHXBGGMWOK-UHFFFAOYSA-N 0 0 232.243 0.823 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@H]1CCCC[NH2+]1 ZINC000037799312 169217947 /nfs/dbraw/zinc/21/79/47/169217947.db2.gz YGWTWZXAYDBWLG-SNVBAGLBSA-N 0 0 241.335 0.113 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@](C)([NH3+])CCC ZINC000037799368 169218025 /nfs/dbraw/zinc/21/80/25/169218025.db2.gz HRMSVJPWRACGSK-GFCCVEGCSA-N 0 0 243.351 0.489 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@](C)([NH3+])C1CC1 ZINC000037799375 169218141 /nfs/dbraw/zinc/21/81/41/169218141.db2.gz WENDCLJBPXUODD-GFCCVEGCSA-N 0 0 241.335 0.098 10 0 BCAERN CCCNC(=O)CN(C)C(=O)C1([NH3+])CCCC1 ZINC000037799377 169218235 /nfs/dbraw/zinc/21/82/35/169218235.db2.gz CTMFRCVASUQVIQ-UHFFFAOYSA-N 0 0 241.335 0.243 10 0 BCAERN CCCNC(=O)CN(CCC)C(=O)CC(C)=O ZINC000037839425 169219539 /nfs/dbraw/zinc/21/95/39/169219539.db2.gz RERCFZZPMYCNDD-UHFFFAOYSA-N 0 0 242.319 0.730 10 0 BCAERN c1cc(CNC2COC2)cc2c1OCO2 ZINC000075132499 183368589 /nfs/dbraw/zinc/36/85/89/183368589.db2.gz CHXNIUCCCQJHET-UHFFFAOYSA-N 0 0 207.229 0.904 10 0 BCAERN CCC[NH2+][C@@]1(CO)COc2cc(O)ccc21 ZINC000038123169 169284069 /nfs/dbraw/zinc/28/40/69/169284069.db2.gz AAZOWFMDLKWKPL-LBPRGKRZSA-N 0 0 223.272 0.972 10 0 BCAERN CCCOCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112652257 169307805 /nfs/dbraw/zinc/30/78/05/169307805.db2.gz PQLUXTGYIHEZPI-VIFPVBQESA-N 0 0 238.291 0.136 10 0 BCAERN CCCOCCOCC[C@@H](NC)C(=O)OCC ZINC000104231838 169309496 /nfs/dbraw/zinc/30/94/96/169309496.db2.gz BIGCDSQRFVELFX-LLVKDONJSA-N 0 0 247.335 0.971 10 0 BCAERN CCCOCn1cc(F)c(=O)[nH]c1=O ZINC000002491970 169311085 /nfs/dbraw/zinc/31/10/85/169311085.db2.gz SINILWAEINXOER-UHFFFAOYSA-N 0 0 202.185 0.060 10 0 BCAERN CCC[NH2+][C@](C)(CN1CCCOCC1)C(=O)[O-] ZINC000061933586 169293410 /nfs/dbraw/zinc/29/34/10/169293410.db2.gz MAGJOZHNIZLSGN-GFCCVEGCSA-N 0 0 244.335 0.552 10 0 BCAERN CCCNc1cc2c(nn1)CCS(=O)(=O)C2 ZINC000054931276 169294252 /nfs/dbraw/zinc/29/42/52/169294252.db2.gz XIAPLKUTCRCVSI-UHFFFAOYSA-N 0 0 241.316 0.769 10 0 BCAERN CCCNc1ccccc1C(=O)NCC(N)=O ZINC000050726514 169294881 /nfs/dbraw/zinc/29/48/81/169294881.db2.gz HIBGOLNNNMRTAL-UHFFFAOYSA-N 0 0 235.287 0.724 10 0 BCAERN CCCOc1ccc(CO)c(OCC(N)=O)c1 ZINC000035414054 169319082 /nfs/dbraw/zinc/31/90/82/169319082.db2.gz QOHSKSDVXFXNPR-UHFFFAOYSA-N 0 0 239.271 0.832 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CN2CCC1CC2 ZINC000070238525 169334366 /nfs/dbraw/zinc/33/43/66/169334366.db2.gz LKOMRZFKZGPILO-JTQLQIEISA-N 0 0 232.349 0.410 10 0 BCAERN CCC[C@@H](C)Nc1nn(C)c(=O)n(C)c1=O ZINC000035221994 169372289 /nfs/dbraw/zinc/37/22/89/169372289.db2.gz FHKDXYVPZCPTMF-SSDOTTSWSA-N 0 0 226.280 0.080 10 0 BCAERN CCOC(=O)[C@@H](C(C)=O)[C@H](C)C(C)=O ZINC000034346595 259596363 /nfs/dbraw/zinc/59/63/63/259596363.db2.gz CQYLSOVNYJDNEY-HZGVNTEJSA-N 0 0 200.234 0.980 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000221007430 134317868 /nfs/dbraw/zinc/31/78/68/134317868.db2.gz CXDONYJIMGJZSE-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556858 169392155 /nfs/dbraw/zinc/39/21/55/169392155.db2.gz ZRMALWZIALLCSF-LPEHRKFASA-N 0 0 242.319 0.873 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N(C)CC1CC1)C(=O)[O-] ZINC000185061656 169399682 /nfs/dbraw/zinc/39/96/82/169399682.db2.gz UQFFIDSURQHCEG-SNVBAGLBSA-N 0 0 242.319 0.698 10 0 BCAERN c1coc(-c2n[nH]c(Cn3cncn3)n2)c1 ZINC000040174267 183504670 /nfs/dbraw/zinc/50/46/70/183504670.db2.gz BAENBYCLZIBENZ-UHFFFAOYSA-N 0 0 216.204 0.705 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)N2)C1 ZINC000095084620 166654512 /nfs/dbraw/zinc/65/45/12/166654512.db2.gz NAJUIQDLFBLDBO-NSHDSACASA-N 0 0 226.276 0.886 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H](C)NCC(=O)OC ZINC000034939924 169492790 /nfs/dbraw/zinc/49/27/90/169492790.db2.gz OEFNPVJNELPFBF-DTWKUNHWSA-N 0 0 230.308 0.442 10 0 BCAERN C[C@H](c1cccnc1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194832616 259628786 /nfs/dbraw/zinc/62/87/86/259628786.db2.gz BJUZWRJMEBTJAI-KOLCDFICSA-N 0 0 247.298 0.737 10 0 BCAERN CC1(C)CC[C@@H](CN2CCO[C@@H](CO)C2)O1 ZINC000226041640 134358404 /nfs/dbraw/zinc/35/84/04/134358404.db2.gz NYGGEKYNTKLBSM-WDEREUQCSA-N 0 0 229.320 0.637 10 0 BCAERN CC[C@H](C)C(=O)N1CC(NC(=O)COC)C1 ZINC000185236510 134375542 /nfs/dbraw/zinc/37/55/42/134375542.db2.gz ZNBRWDGCINYXDM-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN CCO[C@@]1(C(=O)Nc2n[nH]c(C)n2)CCOC1 ZINC000401713805 383826838 /nfs/dbraw/zinc/82/68/38/383826838.db2.gz JHEBETAMSLJGHQ-JTQLQIEISA-N 0 0 240.263 0.247 10 0 BCAERN O=C(N1C[C@@H]2CC(=O)C[C@@H]2C1)C(F)(F)F ZINC000066348102 383859865 /nfs/dbraw/zinc/85/98/65/383859865.db2.gz ISBFCMOGUHRWRM-OLQVQODUSA-N 0 0 221.178 0.986 10 0 BCAERN O=C(c1ccc(Cl)o1)N1CCO[C@@H](CO)C1 ZINC000088093198 383877721 /nfs/dbraw/zinc/87/77/21/383877721.db2.gz KVJLDFJHZBLTJP-SSDOTTSWSA-N 0 0 245.662 0.766 10 0 BCAERN O=c1c2ccc[nH]c-2cn1CCN1CCOCC1 ZINC000067176161 383916234 /nfs/dbraw/zinc/91/62/34/383916234.db2.gz GALHNDJCWDHPEE-UHFFFAOYSA-N 0 0 247.298 0.370 10 0 BCAERN C[C@H]1CN=C(C(=O)NCCc2ccc(O)cc2)N1 ZINC000256030675 383900073 /nfs/dbraw/zinc/90/00/73/383900073.db2.gz RIKJPQYFNSEYMV-VIFPVBQESA-N 0 0 247.298 0.441 10 0 BCAERN O=C(Nc1ccc(CCO)cc1)[C@H]1CNC(=O)C1 ZINC000112205146 383902505 /nfs/dbraw/zinc/90/25/05/383902505.db2.gz BZCXVTGGGDKWHL-SNVBAGLBSA-N 0 0 248.282 0.296 10 0 BCAERN O=C(C1=NCCN1)N(CCO)c1ccccc1 ZINC000256030208 383903928 /nfs/dbraw/zinc/90/39/28/383903928.db2.gz KVCNOMRJCWIRRK-UHFFFAOYSA-N 0 0 233.271 0.014 10 0 BCAERN CCN(CCOC)C(=O)[C@]1(OC)CCOC1 ZINC000345427914 383982937 /nfs/dbraw/zinc/98/29/37/383982937.db2.gz FKLXGMUQAQSVLH-NSHDSACASA-N 0 0 231.292 0.287 10 0 BCAERN [NH3+][C@@H]1CCN(c2cc(C(=O)[O-])ccn2)C1 ZINC000050244342 383984931 /nfs/dbraw/zinc/98/49/31/383984931.db2.gz QTRDQXDBCILMOI-MRVPVSSYSA-N 0 0 207.233 0.317 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](O)C(C)C ZINC000159340442 383998896 /nfs/dbraw/zinc/99/88/96/383998896.db2.gz RVVJVMSAFFBJLN-NXEZZACHSA-N 0 0 242.319 0.130 10 0 BCAERN CCOc1cc(C=O)c(C#N)cc1C(N)=O ZINC000575645490 383946106 /nfs/dbraw/zinc/94/61/06/383946106.db2.gz PTMHBZUYHQFZDI-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN C[C@@H](O)CCNC(=O)c1cccc(O)c1 ZINC000084869856 383970875 /nfs/dbraw/zinc/97/08/75/383970875.db2.gz NNBXFZLARUCYSK-MRVPVSSYSA-N 0 0 209.245 0.893 10 0 BCAERN C[C@H](O)CCNC(=O)c1cccc(O)c1 ZINC000084869855 383971343 /nfs/dbraw/zinc/97/13/43/383971343.db2.gz NNBXFZLARUCYSK-QMMMGPOBSA-N 0 0 209.245 0.893 10 0 BCAERN Cc1cncc(CSC[C@@H](O)CO)c1 ZINC000227301204 384001718 /nfs/dbraw/zinc/00/17/18/384001718.db2.gz FTGVRQRBKAIHFF-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)COC(C)C)C1 ZINC000345466731 384017918 /nfs/dbraw/zinc/01/79/18/384017918.db2.gz GRWDMGWIYGKNKJ-UWVGGRQHSA-N 0 0 231.292 0.020 10 0 BCAERN COc1cc(C#N)c([N+](=O)[O-])c(CO)c1 ZINC000575650555 384047680 /nfs/dbraw/zinc/04/76/80/384047680.db2.gz XSSQEBGTVLCFLJ-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CN1CC=C(c2nn3cnnc3s2)CC1 ZINC000073636211 384029284 /nfs/dbraw/zinc/02/92/84/384029284.db2.gz JEKGSAYVJAIBST-UHFFFAOYSA-N 0 0 221.289 0.905 10 0 BCAERN CN1C2=NC(=O)C(=O)N2C[C@H]1c1ccccc1 ZINC000090504820 384053934 /nfs/dbraw/zinc/05/39/34/384053934.db2.gz KKHBXODHNBZOKE-VIFPVBQESA-N 0 0 229.239 0.398 10 0 BCAERN CN1C2=NC(=O)C(=O)N2C[C@@H]1c1ccccc1 ZINC000090504821 384054095 /nfs/dbraw/zinc/05/40/95/384054095.db2.gz KKHBXODHNBZOKE-SECBINFHSA-N 0 0 229.239 0.398 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](C(=O)OC(C)(C)C)CN1N ZINC000090512758 384055961 /nfs/dbraw/zinc/05/59/61/384055961.db2.gz NWUBZNQZQIIAEE-SFYZADRCSA-N 0 0 244.291 0.065 10 0 BCAERN NC(=O)[C@@H](O)c1cncc(Br)c1 ZINC000135136103 384059056 /nfs/dbraw/zinc/05/90/56/384059056.db2.gz NFWUIDINASGTED-LURJTMIESA-N 0 0 231.049 0.363 10 0 BCAERN CC[C@@H]1C[C@@](C(=O)[O-])([NH+](C)C)CCO1 ZINC000069897075 384069076 /nfs/dbraw/zinc/06/90/76/384069076.db2.gz JOKSUYQVAHXGAP-SCZZXKLOSA-N 0 0 201.266 0.960 10 0 BCAERN CCOC(=O)[C@]1(O)CCOC(C)(C)C1 ZINC000069898310 384069102 /nfs/dbraw/zinc/06/91/02/384069102.db2.gz NGJPDFPPGUFWRB-JTQLQIEISA-N 0 0 202.250 0.870 10 0 BCAERN COC(=O)c1c[nH]c2c(C(C)=O)c(C)nn2c1=O ZINC000072416690 384117718 /nfs/dbraw/zinc/11/77/18/384117718.db2.gz UJTDTAPOHQRIRY-UHFFFAOYSA-N 0 0 249.226 0.733 10 0 BCAERN CCO[C@@]1(C(=O)N2CCCC2)CCOC1 ZINC000401838345 384097795 /nfs/dbraw/zinc/09/77/95/384097795.db2.gz FXWUFWXFSYWLLR-NSHDSACASA-N 0 0 213.277 0.804 10 0 BCAERN CCO[C@@]1(C(=O)N2CCC[C@@H](O)C2)CCOC1 ZINC000401838439 384099265 /nfs/dbraw/zinc/09/92/65/384099265.db2.gz FZURDGJTHDAFGV-PWSUYJOCSA-N 0 0 243.303 0.165 10 0 BCAERN CC1(C)NCCC(=O)N1NC(=O)c1ccccc1 ZINC000039073021 384101568 /nfs/dbraw/zinc/10/15/68/384101568.db2.gz BVQCQXDRPQKLHI-UHFFFAOYSA-N 0 0 247.298 0.889 10 0 BCAERN CO[C@H](C)C(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116122322 384118280 /nfs/dbraw/zinc/11/82/80/384118280.db2.gz WDYLAGCHGNEDPY-ZJUUUORDSA-N 0 0 237.303 0.771 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCO[C@H]1C)n1cncn1 ZINC000355852927 384107323 /nfs/dbraw/zinc/10/73/23/384107323.db2.gz CZJWCNLLXDSQBG-VGMNWLOBSA-N 0 0 224.264 0.133 10 0 BCAERN Nn1ccc2nc(N3CCCC3)ncc2c1=O ZINC000072416349 384115125 /nfs/dbraw/zinc/11/51/25/384115125.db2.gz OPMCNHHWRRXAAZ-UHFFFAOYSA-N 0 0 231.259 0.106 10 0 BCAERN CN(c1ccccc1)c1nc(N)c(C=O)c(=O)[nH]1 ZINC000072416231 384115401 /nfs/dbraw/zinc/11/54/01/384115401.db2.gz UABKXIZGCDGVDX-UHFFFAOYSA-N 0 0 244.254 0.933 10 0 BCAERN NS(=O)(=O)c1cccc(OC[C@H]2CO2)c1 ZINC000091364556 384123182 /nfs/dbraw/zinc/12/31/82/384123182.db2.gz PSAGLAYLAGKOIU-QMMMGPOBSA-N 0 0 229.257 0.112 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CC[C@H]1C(=O)OCc1ccccc1 ZINC000071186639 384154902 /nfs/dbraw/zinc/15/49/02/384154902.db2.gz QFCJTZYFOXQOCF-GWCFXTLKSA-N 0 0 249.266 0.922 10 0 BCAERN COC(=O)c1cnn(-c2nnc(C)s2)c1N ZINC000072417427 384141212 /nfs/dbraw/zinc/14/12/12/384141212.db2.gz XHKMEFROIOAGKR-UHFFFAOYSA-N 0 0 239.260 0.401 10 0 BCAERN CCc1ccc(CN2CCOC[C@H]2C(N)=O)cc1 ZINC000092228531 384168712 /nfs/dbraw/zinc/16/87/12/384168712.db2.gz JXNSBYLNSWAYSG-ZDUSSCGKSA-N 0 0 248.326 0.935 10 0 BCAERN Cc1ccc(C)c(CN2CCOC[C@H]2C(N)=O)c1 ZINC000092230181 384169464 /nfs/dbraw/zinc/16/94/64/384169464.db2.gz NYQLUFMUWMCVFL-ZDUSSCGKSA-N 0 0 248.326 0.990 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccon2)c1 ZINC000117808954 384182024 /nfs/dbraw/zinc/18/20/24/384182024.db2.gz SLYVUQDYRPYRHM-UHFFFAOYSA-N 0 0 220.232 0.610 10 0 BCAERN Cc1cnn(CCNC(=O)[C@@H]2CCCOC2)c1 ZINC000117815915 384182417 /nfs/dbraw/zinc/18/24/17/384182417.db2.gz RNGHOUNDOWGXGN-LLVKDONJSA-N 0 0 237.303 0.734 10 0 BCAERN Cc1nc(CN[C@@H]2CCCNC2=O)cs1 ZINC000050394816 384202891 /nfs/dbraw/zinc/20/28/91/384202891.db2.gz QAMPQQFGBHPZAK-SECBINFHSA-N 0 0 225.317 0.820 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@H]1CCCNC1=O ZINC000050395009 384204013 /nfs/dbraw/zinc/20/40/13/384204013.db2.gz MTZBGXFBEKZSRJ-VIFPVBQESA-N 0 0 208.265 0.086 10 0 BCAERN Cc1[nH]nc2c1ncnc2NCC(=O)N(C)C ZINC000041531781 384192668 /nfs/dbraw/zinc/19/26/68/384192668.db2.gz HGOROKSEWQYKSB-UHFFFAOYSA-N 0 0 234.263 0.161 10 0 BCAERN CSc1cncc(NCCn2ccnn2)n1 ZINC000133069688 384225812 /nfs/dbraw/zinc/22/58/12/384225812.db2.gz REHWLFBIAXBGPN-UHFFFAOYSA-N 0 0 236.304 0.902 10 0 BCAERN C[C@H](NC1=NCCS1)C(=O)N(C)C ZINC000042572551 384229989 /nfs/dbraw/zinc/22/99/89/384229989.db2.gz RFXPOLRJJVDTFX-LURJTMIESA-N 0 0 201.295 0.156 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1cncc(O)c1 ZINC000133352675 384246333 /nfs/dbraw/zinc/24/63/33/384246333.db2.gz BESAFZLDFLEWOA-SNVBAGLBSA-N 0 0 238.287 0.924 10 0 BCAERN CCCNS(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000644166774 384260526 /nfs/dbraw/zinc/26/05/26/384260526.db2.gz RDFFSEQGHAUSTF-IUCAKERBSA-N 0 0 236.337 0.124 10 0 BCAERN CCc1ccc([C@H]2NC(=O)[C@H]3COCCN32)o1 ZINC000093884065 384278140 /nfs/dbraw/zinc/27/81/40/384278140.db2.gz HFPOYUCGVOZQKV-KOLCDFICSA-N 0 0 236.271 0.671 10 0 BCAERN CS(=O)(=O)c1cccc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000096986513 384272661 /nfs/dbraw/zinc/27/26/61/384272661.db2.gz QKZNLZTVEVNSPE-VIFPVBQESA-N 0 0 243.284 0.045 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@H]1CCC(=O)N[C@@H]1C ZINC000282421254 384273050 /nfs/dbraw/zinc/27/30/50/384273050.db2.gz QUKRBCBRNZVHAI-SCZZXKLOSA-N 0 0 222.292 0.475 10 0 BCAERN COCC(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000083550335 384310583 /nfs/dbraw/zinc/31/05/83/384310583.db2.gz JTFINIXQXKPMOY-NXEZZACHSA-N 0 0 212.293 0.328 10 0 BCAERN CCO[C@]1(C(=O)N[C@H]2CCC[C@@H]2O)CCOC1 ZINC000401932829 384312294 /nfs/dbraw/zinc/31/22/94/384312294.db2.gz MXQCBEFEGGYDBV-JBLDHEPKSA-N 0 0 243.303 0.212 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](CC)[C@H](C)O)CCOC1 ZINC000401941544 384318191 /nfs/dbraw/zinc/31/81/91/384318191.db2.gz SQLZDPURTIIBOE-HOSYDEDBSA-N 0 0 245.319 0.458 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](CC)[C@@H](C)O)CCOC1 ZINC000401941548 384318259 /nfs/dbraw/zinc/31/82/59/384318259.db2.gz SQLZDPURTIIBOE-JFGNBEQYSA-N 0 0 245.319 0.458 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000134265816 384343835 /nfs/dbraw/zinc/34/38/35/384343835.db2.gz GHDFJRFEKQXNAC-CBAPKCEASA-N 0 0 222.244 0.694 10 0 BCAERN CSc1nccnc1CN1CC[C@H](O)C1 ZINC000095076761 384352102 /nfs/dbraw/zinc/35/21/02/384352102.db2.gz KMAOULWOOHKVBI-QMMMGPOBSA-N 0 0 225.317 0.765 10 0 BCAERN Nc1ccc2nc(N3CC[C@@H](O)C3)cnc2c1 ZINC000095077265 384353172 /nfs/dbraw/zinc/35/31/72/384353172.db2.gz BYVXEUWBRHXRAK-SECBINFHSA-N 0 0 230.271 0.783 10 0 BCAERN Nc1nc2ccccc2nc1N1CC(CO)C1 ZINC000095077287 384353382 /nfs/dbraw/zinc/35/33/82/384353382.db2.gz JSCXJAOEURFFTA-UHFFFAOYSA-N 0 0 230.271 0.641 10 0 BCAERN O=S(=O)(Cc1ccncc1)NC1CC1 ZINC000095077853 384353513 /nfs/dbraw/zinc/35/35/13/384353513.db2.gz AEGYMHWSFXFXIY-UHFFFAOYSA-N 0 0 212.274 0.663 10 0 BCAERN O=C(CN1CC[C@H](O)C1)c1ccccn1 ZINC000095077792 384353646 /nfs/dbraw/zinc/35/36/46/384353646.db2.gz CUXGYSYKOFEOFW-VIFPVBQESA-N 0 0 206.245 0.331 10 0 BCAERN O=C([O-])[C@H]1CN(c2nc3ccccc3[nH]2)CC[NH2+]1 ZINC000095078165 384354534 /nfs/dbraw/zinc/35/45/34/384354534.db2.gz ALYAIXBSOPQSTP-SNVBAGLBSA-N 0 0 246.270 0.426 10 0 BCAERN O=C(CN1CCC[C@H]1CO)c1nccs1 ZINC000095078622 384354662 /nfs/dbraw/zinc/35/46/62/384354662.db2.gz YRTLCWUSPFWZOC-QMMMGPOBSA-N 0 0 226.301 0.783 10 0 BCAERN O=C(CN1CCCC[C@@H]1CO)c1cnccn1 ZINC000095078517 384354764 /nfs/dbraw/zinc/35/47/64/384354764.db2.gz MGYWPFBQFMOYSP-SNVBAGLBSA-N 0 0 235.287 0.506 10 0 BCAERN O=C(CN1CC[C@@H](CO)C1)c1ccco1 ZINC000095078664 384355396 /nfs/dbraw/zinc/35/53/96/384355396.db2.gz UZVRXLLXNASJME-SECBINFHSA-N 0 0 209.245 0.777 10 0 BCAERN O=C(CN1CC[C@H](CO)C1)c1ccc[nH]1 ZINC000095078661 384355916 /nfs/dbraw/zinc/35/59/16/384355916.db2.gz XFWOAGKHOYWOHQ-VIFPVBQESA-N 0 0 208.261 0.512 10 0 BCAERN O=C([O-])C1CC[NH+](Cc2cnccn2)CC1 ZINC000095078034 384356072 /nfs/dbraw/zinc/35/60/72/384356072.db2.gz HZBPOOYUVTXFJV-UHFFFAOYSA-N 0 0 221.260 0.773 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCC2(CC(C(=O)[O-])C2)C1 ZINC000095088856 384360499 /nfs/dbraw/zinc/36/04/99/384360499.db2.gz SMXHSZSNMAJOMS-JYPKXMCJSA-N 0 0 226.276 0.047 10 0 BCAERN Cc1cc(C)nc(S(=O)(=O)NC2CC2)n1 ZINC000095089818 384360872 /nfs/dbraw/zinc/36/08/72/384360872.db2.gz YUIAZEMIVBRIBH-UHFFFAOYSA-N 0 0 227.289 0.534 10 0 BCAERN CC(C)n1ccnc1CS(=O)(=O)N(C)C ZINC000095088214 384361166 /nfs/dbraw/zinc/36/11/66/384361166.db2.gz DPQIXACAZNLOMO-UHFFFAOYSA-N 0 0 231.321 0.855 10 0 BCAERN Cc1ccc(N2CC[NH2+][C@H](C(=O)[O-])C2)nc1 ZINC000095090422 384361235 /nfs/dbraw/zinc/36/12/35/384361235.db2.gz KXPNTDIHEUMUGF-VIFPVBQESA-N 0 0 221.260 0.253 10 0 BCAERN Cc1ccnc(S(=O)(=O)NC2CC2)n1 ZINC000095090537 384361256 /nfs/dbraw/zinc/36/12/56/384361256.db2.gz ZBSAEMRFWIZPQA-UHFFFAOYSA-N 0 0 213.262 0.226 10 0 BCAERN CN(C)c1ccc(NS(N)(=O)=O)cc1 ZINC000013488100 384362791 /nfs/dbraw/zinc/36/27/91/384362791.db2.gz FIRZTADDFMJNPL-UHFFFAOYSA-N 0 0 215.278 0.368 10 0 BCAERN Cc1n[nH]c(=O)c(C(=O)N[C@@H]2C[C@@H]2C)c1C ZINC000075521356 384330399 /nfs/dbraw/zinc/33/03/99/384330399.db2.gz DJTFUMIQKWDRIN-YLWLKBPMSA-N 0 0 221.260 0.937 10 0 BCAERN Cc1n[nH]cc1C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000077138803 384396857 /nfs/dbraw/zinc/39/68/57/384396857.db2.gz WMXMBRBCDGMIDE-YUMQZZPRSA-N 0 0 223.276 0.968 10 0 BCAERN O=C(NCC1CC(O)C1)c1cccnc1 ZINC000084446558 384397139 /nfs/dbraw/zinc/39/71/39/384397139.db2.gz HVDRPOSMKKJWHR-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN CCOC(=O)[C@@H](C)CNC(=O)[C@@H](C)COC ZINC000175185934 384408213 /nfs/dbraw/zinc/40/82/13/384408213.db2.gz JFCGSVAWSQDERR-IUCAKERBSA-N 0 0 231.292 0.584 10 0 BCAERN CCOC(=O)[C@H](C)CNC(=O)[C@H](C)COC ZINC000175185980 384409277 /nfs/dbraw/zinc/40/92/77/384409277.db2.gz JFCGSVAWSQDERR-RKDXNWHRSA-N 0 0 231.292 0.584 10 0 BCAERN Cc1cc(CNC(=O)[C@H]2CC(F)(F)CN2)no1 ZINC000564907726 384410177 /nfs/dbraw/zinc/41/01/77/384410177.db2.gz JJMHSEDNVIGXAZ-MRVPVSSYSA-N 0 0 245.229 0.596 10 0 BCAERN COC(=O)c1ncc(NC(C)=O)s1 ZINC000095931797 384411263 /nfs/dbraw/zinc/41/12/63/384411263.db2.gz IYDACOZVKKNQEF-UHFFFAOYSA-N 0 0 200.219 0.888 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2[NH3+] ZINC000095934473 384412282 /nfs/dbraw/zinc/41/22/82/384412282.db2.gz XSXSNSZFCYKBPW-JQCXWYLXSA-N 0 0 244.291 0.005 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cccnc2N)C1 ZINC000616675433 384412574 /nfs/dbraw/zinc/41/25/74/384412574.db2.gz CGSQWVUASDQGTP-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2[NH3+] ZINC000095934472 384412856 /nfs/dbraw/zinc/41/28/56/384412856.db2.gz XSXSNSZFCYKBPW-XSPKLOCKSA-N 0 0 244.291 0.005 10 0 BCAERN Nc1cnc2[nH]cc(N3CCOCC3)c2c1 ZINC000095936852 384414618 /nfs/dbraw/zinc/41/46/18/384414618.db2.gz AKMVJWOOLMNMHX-UHFFFAOYSA-N 0 0 218.260 0.982 10 0 BCAERN CSCC(=O)NC[C@H]1CCC[C@H]1O ZINC000084224060 384379795 /nfs/dbraw/zinc/37/97/95/384379795.db2.gz JGPDTSJNJXPTJA-HTQZYQBOSA-N 0 0 203.307 0.627 10 0 BCAERN COC(=O)c1nc(N)nc2ccccc21 ZINC000095642226 384385566 /nfs/dbraw/zinc/38/55/66/384385566.db2.gz ROTCTLUBXVGVSU-UHFFFAOYSA-N 0 0 203.201 0.999 10 0 BCAERN Nc1snnc1CN1CCCCC1=O ZINC000050829289 384447973 /nfs/dbraw/zinc/44/79/73/384447973.db2.gz BWDHKHJIOPNHMP-UHFFFAOYSA-N 0 0 212.278 0.633 10 0 BCAERN CSCC(=O)N1CC(=O)CC1(C)C ZINC000306262325 384434730 /nfs/dbraw/zinc/43/47/30/384434730.db2.gz XHLSPRWYTWPMIP-UHFFFAOYSA-N 0 0 201.291 0.929 10 0 BCAERN COCC(=O)NC[C@H]1CCO[C@H]1C(C)C ZINC000487971011 533066206 /nfs/dbraw/zinc/06/62/06/533066206.db2.gz JCWUAVBBBLFTKA-KOLCDFICSA-N 0 0 215.293 0.810 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)nc1 ZINC000335659953 384461680 /nfs/dbraw/zinc/46/16/80/384461680.db2.gz BASNBDIUIYJUAG-VIFPVBQESA-N 0 0 233.271 0.142 10 0 BCAERN Cc1c(N)ccc2c1CN1CC(=O)N=C1N2 ZINC000078760693 384463390 /nfs/dbraw/zinc/46/33/90/384463390.db2.gz NALRKEORYWQGAM-UHFFFAOYSA-N 0 0 216.244 0.701 10 0 BCAERN COC[C@@H](C)C(=O)Nc1nc(C(N)=O)cs1 ZINC000135745556 384464994 /nfs/dbraw/zinc/46/49/94/384464994.db2.gz LMRMJBUHFLHQQT-RXMQYKEDSA-N 0 0 243.288 0.463 10 0 BCAERN COC(=O)c1cncc(N[C@@H]2CCO[C@H]2C)n1 ZINC000149925122 384485294 /nfs/dbraw/zinc/48/52/94/384485294.db2.gz QMHOTUJDAIILJM-JGVFFNPUSA-N 0 0 237.259 0.853 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccc(F)c1 ZINC000049498634 384506911 /nfs/dbraw/zinc/50/69/11/384506911.db2.gz SIQBOTWKMWNKOL-SNVBAGLBSA-N 0 0 236.246 0.834 10 0 BCAERN CCc1nnc(CN2CCC[C@@H](OC)C2)n1C ZINC000170817816 384521114 /nfs/dbraw/zinc/52/11/14/384521114.db2.gz WCWYUCSWOUZCBS-SNVBAGLBSA-N 0 0 238.335 0.988 10 0 BCAERN CCOC(=O)c1c[nH]cc2c(=O)n(C)nc1-2 ZINC000260959248 384531633 /nfs/dbraw/zinc/53/16/33/384531633.db2.gz NLGFEGFDNVPSMT-UHFFFAOYSA-N 0 0 221.216 0.438 10 0 BCAERN Cc1cnn(CCNC(=O)c2cncc(O)c2)c1 ZINC000172233215 384550642 /nfs/dbraw/zinc/55/06/42/384550642.db2.gz NLMVPYGWBYSUQZ-UHFFFAOYSA-N 0 0 246.270 0.722 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](c2cccnc2)CN1 ZINC000258357512 384569913 /nfs/dbraw/zinc/56/99/13/384569913.db2.gz ZBDUPVRHZKCTON-ZJUUUORDSA-N 0 0 206.245 0.700 10 0 BCAERN Cc1cnc(CNC[C@H]2CN(C)CCO2)s1 ZINC000271325416 384585326 /nfs/dbraw/zinc/58/53/26/384585326.db2.gz DFLVOUCLPJVYNJ-JTQLQIEISA-N 0 0 241.360 0.872 10 0 BCAERN COC[C@@H](C)C(=O)NCc1ccccn1 ZINC000103356494 384608937 /nfs/dbraw/zinc/60/89/37/384608937.db2.gz VYVWSPCICYVRME-SECBINFHSA-N 0 0 208.261 0.980 10 0 BCAERN COC[C@@H](C)C(=O)NCc1ccc(OC)nc1 ZINC000103363911 384609126 /nfs/dbraw/zinc/60/91/26/384609126.db2.gz FWHCHCPBECQTCV-SECBINFHSA-N 0 0 238.287 0.989 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000103355944 384609244 /nfs/dbraw/zinc/60/92/44/384609244.db2.gz BKERWLFLLBDFMS-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H](Nc1nccc(CO)n1)[C@@H]1CCCO1 ZINC000309796535 384615800 /nfs/dbraw/zinc/61/58/00/384615800.db2.gz QGKLNIMKXPJVIT-SCZZXKLOSA-N 0 0 223.276 0.948 10 0 BCAERN COC(=O)c1cccc2c1NC(=O)[C@@H]2O ZINC000100223791 384624507 /nfs/dbraw/zinc/62/45/07/384624507.db2.gz SUVRZIFXPLQDLW-MRVPVSSYSA-N 0 0 207.185 0.459 10 0 BCAERN Nc1nc([C@H]2CCCS2(=O)=O)cs1 ZINC000258793006 384670940 /nfs/dbraw/zinc/67/09/40/384670940.db2.gz GTCXXTJKGSYSJH-ZCFIWIBFSA-N 0 0 218.303 0.975 10 0 BCAERN COC(=O)[C@H](O)CCCNC(=O)OC(C)(C)C ZINC000139960217 384636008 /nfs/dbraw/zinc/63/60/08/384636008.db2.gz SXRIHRGQDXYDBS-MRVPVSSYSA-N 0 0 247.291 0.825 10 0 BCAERN Cc1cncc(N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000309820294 384638717 /nfs/dbraw/zinc/63/87/17/384638717.db2.gz WDLKOPZQKJQMAW-DTWKUNHWSA-N 0 0 220.276 0.864 10 0 BCAERN CCCn1c(=O)[nH]c2[nH]c(Cl)nc2c1=O ZINC000100557516 384647321 /nfs/dbraw/zinc/64/73/21/384647321.db2.gz MEEVIJXNQPRSFR-UHFFFAOYSA-N 0 0 228.639 0.476 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H](O)[C@H](C)C2)CCOC1 ZINC000356778426 384652495 /nfs/dbraw/zinc/65/24/95/384652495.db2.gz LUCKSTZYSOPNMR-JFGNBEQYSA-N 0 0 243.303 0.021 10 0 BCAERN NN1C(=S)N=NC1[C@@H]1CCCCO1 ZINC000050964230 384652964 /nfs/dbraw/zinc/65/29/64/384652964.db2.gz MWVBDKNTIWQHSU-YFKPBYRVSA-N 0 0 200.267 0.522 10 0 BCAERN CC1(C)CC2(CC(C)(C)N1O)NC(=O)NC2=O ZINC000022066900 384726335 /nfs/dbraw/zinc/72/63/35/384726335.db2.gz PRABPDAMBAUXCJ-UHFFFAOYSA-N 0 0 241.291 0.607 10 0 in-vitro BCAERN CC[C@H](NC(=O)[C@@](C)(CC)OC)C(N)=O ZINC000357846262 384690499 /nfs/dbraw/zinc/69/04/99/384690499.db2.gz DWGDUIBBFJEWRB-OIBJUYFYSA-N 0 0 216.281 0.182 10 0 BCAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H]1CCOC1 ZINC000643878010 384726764 /nfs/dbraw/zinc/72/67/64/384726764.db2.gz HGNAIBKQJFBBMO-JQWIXIFHSA-N 0 0 243.303 0.589 10 0 BCAERN COCCCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643879188 384719631 /nfs/dbraw/zinc/71/96/31/384719631.db2.gz MKIFHVVAUJEMCQ-LBPRGKRZSA-N 0 0 245.319 0.979 10 0 BCAERN COCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878980 384719988 /nfs/dbraw/zinc/71/99/88/384719988.db2.gz IAEQVRSPHBAVDW-SNVBAGLBSA-N 0 0 217.265 0.198 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@]2(CCOC2)C1 ZINC000186696612 134428726 /nfs/dbraw/zinc/42/87/26/134428726.db2.gz DSBMRBXECSOKHF-ZYHUDNBSSA-N 0 0 243.303 0.287 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)N1CC[C@H](CCO)C1 ZINC000163091886 384740755 /nfs/dbraw/zinc/74/07/55/384740755.db2.gz CXDONYJIMGJZSE-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)[nH]n1 ZINC000054056242 384818710 /nfs/dbraw/zinc/81/87/10/384818710.db2.gz FOBJVODNSGMGER-IUCAKERBSA-N 0 0 223.276 0.968 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(C)ncn1 ZINC000042516645 384818833 /nfs/dbraw/zinc/81/88/33/384818833.db2.gz NDLCUBBIXFWBEK-VIFPVBQESA-N 0 0 211.265 0.229 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CCN1C(=O)c1ccsc1 ZINC000084022931 384828091 /nfs/dbraw/zinc/82/80/91/384828091.db2.gz ZREJUCAENSNLBV-QMMMGPOBSA-N 0 0 240.284 0.247 10 0 BCAERN CSC[C@@](C)(O)C[NH2+]Cc1cnn(C)c1C ZINC000126251945 384783297 /nfs/dbraw/zinc/78/32/97/384783297.db2.gz KXCQVZJRAMUJBE-NSHDSACASA-N 0 0 243.376 0.932 10 0 BCAERN OC[C@H]1CN(c2ncccc2Cl)CCO1 ZINC000087416167 384789426 /nfs/dbraw/zinc/78/94/26/384789426.db2.gz BUYHJVKLTLXMHK-MRVPVSSYSA-N 0 0 228.679 0.933 10 0 BCAERN CCc1csc(N2CCO[C@@H](CO)C2)n1 ZINC000087475225 384799147 /nfs/dbraw/zinc/79/91/47/384799147.db2.gz JLJQKOYIVZDPQQ-SECBINFHSA-N 0 0 228.317 0.903 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H](C)CCO)CCOC1 ZINC000401538087 384800724 /nfs/dbraw/zinc/80/07/24/384800724.db2.gz GHEFMCITBYFFCQ-CMPLNLGQSA-N 0 0 245.319 0.317 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](CC)CCO)CCOC1 ZINC000401537410 384802548 /nfs/dbraw/zinc/80/25/48/384802548.db2.gz FVLBBMCKHVZBEC-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN CC(C)(CO)NC(=O)c1csc(N)n1 ZINC000055185438 384872238 /nfs/dbraw/zinc/87/22/38/384872238.db2.gz CMDRPGJVMXCSQO-UHFFFAOYSA-N 0 0 215.278 0.226 10 0 BCAERN Cc1nocc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000402504253 384874076 /nfs/dbraw/zinc/87/40/76/384874076.db2.gz AASWSLRGTWFUIK-IONNQARKSA-N 0 0 237.259 0.380 10 0 BCAERN CC(C)(C)OC(=O)NCc1n[nH]c(C[NH3+])n1 ZINC000072236518 384841266 /nfs/dbraw/zinc/84/12/66/384841266.db2.gz WJOLYHSMVFAXIW-UHFFFAOYSA-N 0 0 227.268 0.288 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CC[C@@H](C)O2)C1 ZINC000310109793 384843228 /nfs/dbraw/zinc/84/32/28/384843228.db2.gz FBZDHQHDSVDKMM-DBIOUOCHSA-N 0 0 243.303 0.162 10 0 BCAERN Cn1cccc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084223804 384848964 /nfs/dbraw/zinc/84/89/64/384848964.db2.gz LORRNXSWCCZQTO-ONGXEEELSA-N 0 0 222.288 0.916 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)no1 ZINC000084226591 384852167 /nfs/dbraw/zinc/85/21/67/384852167.db2.gz ULKGBTJZOBMYSV-PSASIEDQSA-N 0 0 224.260 0.874 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCC[C@H]2O)cn1 ZINC000084227054 384853591 /nfs/dbraw/zinc/85/35/91/384853591.db2.gz KXNHKGGLOGOKEK-WCBMZHEXSA-N 0 0 223.276 0.311 10 0 BCAERN CC[C@@]1(C)CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336049480 384857625 /nfs/dbraw/zinc/85/76/25/384857625.db2.gz YYHSUPUARVZARU-SKDRFNHKSA-N 0 0 224.304 0.771 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)C[C@@H](C)O)CCOC1 ZINC000401556173 384861918 /nfs/dbraw/zinc/86/19/18/384861918.db2.gz SZNFZDVNXNCZFZ-CKYFFXLPSA-N 0 0 245.319 0.458 10 0 BCAERN CCO[C@]1(C(=O)NCCCCCO)CCOC1 ZINC000401556089 384863174 /nfs/dbraw/zinc/86/31/74/384863174.db2.gz SVOZYSFXJSOJPF-GFCCVEGCSA-N 0 0 245.319 0.461 10 0 BCAERN CCC[C@@H](O)CNC(=O)[C@]1(OCC)CCOC1 ZINC000401557594 384864001 /nfs/dbraw/zinc/86/40/01/384864001.db2.gz UUAAJIABSLBOCX-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)NC2CCCC2)C1 ZINC000310164960 384864797 /nfs/dbraw/zinc/86/47/97/384864797.db2.gz SAWIARGAIAVQNS-QWRGUYRKSA-N 0 0 242.319 0.720 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CC[C@@H](C)O)CCOC1 ZINC000401563882 384892019 /nfs/dbraw/zinc/89/20/19/384892019.db2.gz ZIOCDLATTOILEJ-PWSUYJOCSA-N 0 0 245.319 0.411 10 0 BCAERN CCO[C@]1(C(=O)NCC[C@@H](O)CC)CCOC1 ZINC000401564929 384892328 /nfs/dbraw/zinc/89/23/28/384892328.db2.gz ZXDJALWMUUQKCX-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN Cc1ccnc(NCCc2ncnn2C)n1 ZINC000301566166 384894275 /nfs/dbraw/zinc/89/42/75/384894275.db2.gz MIWNHXXBHYDOQQ-UHFFFAOYSA-N 0 0 218.264 0.568 10 0 BCAERN COc1cnn(C)c1[C@@H](O)C(C)(C)O ZINC000234918500 384902261 /nfs/dbraw/zinc/90/22/61/384902261.db2.gz IQFXBOBMSICKOC-MRVPVSSYSA-N 0 0 200.238 0.233 10 0 BCAERN OCCCN(CCO)c1ccnc(Cl)c1 ZINC000301646118 384903725 /nfs/dbraw/zinc/90/37/25/384903725.db2.gz PKSFUJVSTWIZRV-UHFFFAOYSA-N 0 0 230.695 0.916 10 0 BCAERN Cc1cc(N[C@@H]2CCC[C@H]2C(N)=O)ncn1 ZINC000301662350 384906574 /nfs/dbraw/zinc/90/65/74/384906574.db2.gz NCGPPECKVSADNI-RKDXNWHRSA-N 0 0 220.276 0.851 10 0 BCAERN CCC1(CC)CN(C(N)N=O)C(=O)N1 ZINC000095924026 384913740 /nfs/dbraw/zinc/91/37/40/384913740.db2.gz XDGYAXUUJVKVIA-UHFFFAOYSA-N 0 0 200.242 0.484 10 0 BCAERN CCCCCC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000310227207 384917990 /nfs/dbraw/zinc/91/79/90/384917990.db2.gz YKHGQTATSXDBPI-LBPRGKRZSA-N 0 0 242.319 0.406 10 0 BCAERN Cc1nsc(N[C@@H]2CCC[C@H]2C(N)=O)n1 ZINC000301754444 384918524 /nfs/dbraw/zinc/91/85/24/384918524.db2.gz WUEILSCMDHIWSJ-RNFRBKRXSA-N 0 0 226.305 0.912 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)CCO)CCOC1 ZINC000401596779 384966165 /nfs/dbraw/zinc/96/61/65/384966165.db2.gz WRYQGAQMMBTOAG-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN O=C(CCN1CCO[C@H](CO)C1)c1ccccc1 ZINC000127942262 384967434 /nfs/dbraw/zinc/96/74/34/384967434.db2.gz OFRXOLFKAXMAMK-ZDUSSCGKSA-N 0 0 249.310 0.953 10 0 BCAERN C[C@H](CO)[C@H](C)Nc1nccnc1N(C)C ZINC000302201508 384970989 /nfs/dbraw/zinc/97/09/89/384970989.db2.gz SIVBCNAWHDEWIP-BDAKNGLRSA-N 0 0 224.308 0.971 10 0 BCAERN O=C(N[C@@H]1CCCSC1)[C@H]1CNC(=O)C1 ZINC000129146982 384979827 /nfs/dbraw/zinc/97/98/27/384979827.db2.gz VSIBGSCTSNLNFF-HTQZYQBOSA-N 0 0 228.317 0.134 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2CC(O)C2)O1 ZINC000088141950 384987675 /nfs/dbraw/zinc/98/76/75/384987675.db2.gz YOKSUCOWWOLQJE-SEZDTBSWSA-N 0 0 213.277 0.441 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1CCCC1 ZINC000336551464 384994407 /nfs/dbraw/zinc/99/44/07/384994407.db2.gz ULXFBYBDVTVLGT-WPRPVWTQSA-N 0 0 224.304 0.960 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2ccncn2)C1 ZINC000259595158 384964573 /nfs/dbraw/zinc/96/45/73/384964573.db2.gz HHIIYWVAGNLQLY-SECBINFHSA-N 0 0 249.270 0.502 10 0 BCAERN COCC[C@](C)(O)CNC(=O)C1CC(C)C1 ZINC000530762602 385048610 /nfs/dbraw/zinc/04/86/10/385048610.db2.gz MFKQXKRNSQJDAP-CBINBANVSA-N 0 0 229.320 0.936 10 0 BCAERN Cc1ocnc1C(=O)N1CCOC[C@@H]1C ZINC000299440704 385048598 /nfs/dbraw/zinc/04/85/98/385048598.db2.gz OUURJNQYNNOUDE-ZETCQYMHSA-N 0 0 210.233 0.844 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCCO2)C1 ZINC000345486876 385060155 /nfs/dbraw/zinc/06/01/55/385060155.db2.gz QRPDGNKMVFMPSO-AXFHLTTASA-N 0 0 243.303 0.164 10 0 BCAERN Cc1cnc(NC[C@H]2CN3CCN2CC3)s1 ZINC000302907688 385025498 /nfs/dbraw/zinc/02/54/98/385025498.db2.gz XUASGKPJYKKIAW-JTQLQIEISA-N 0 0 238.360 0.863 10 0 BCAERN CC(=O)Nc1cc2c(oc1=O)CCC2=O ZINC000058824927 385029228 /nfs/dbraw/zinc/02/92/28/385029228.db2.gz HAHNOQWBICJKMO-UHFFFAOYSA-N 0 0 207.185 0.727 10 0 BCAERN COC(=O)c1occc1CSC[C@H](O)CO ZINC000086660626 385035271 /nfs/dbraw/zinc/03/52/71/385035271.db2.gz AAGHYHWWPQLBIH-MRVPVSSYSA-N 0 0 246.284 0.653 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)CO[C@@H]1CCOC1 ZINC000177507273 385038873 /nfs/dbraw/zinc/03/88/73/385038873.db2.gz BPTXZGJMGHSRNT-HBNTYKKESA-N 0 0 245.319 0.579 10 0 BCAERN CC[C@@H](C(N)=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000152256717 385040313 /nfs/dbraw/zinc/04/03/13/385040313.db2.gz UUMHESZWQFKSIC-RYUDHWBXSA-N 0 0 249.314 0.799 10 0 BCAERN O=C1CCC(N2CCO[C@@H](CO)C2)CC1 ZINC000157254815 385116252 /nfs/dbraw/zinc/11/62/52/385116252.db2.gz PWCWMLFJHLQGFH-LLVKDONJSA-N 0 0 213.277 0.191 10 0 BCAERN Cc1cc(C)nc(NC[C@H]2CN(C)CCO2)n1 ZINC000108945431 385118592 /nfs/dbraw/zinc/11/85/92/385118592.db2.gz FEIKIDYMIVVFJL-NSHDSACASA-N 0 0 236.319 0.836 10 0 BCAERN CSCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000306599761 385120059 /nfs/dbraw/zinc/12/00/59/385120059.db2.gz IAVDPERVFZOINI-RNFRBKRXSA-N 0 0 216.306 0.133 10 0 BCAERN COC(=O)C1(CNC(=O)N[C@@H]2C[C@@H]2C)CC1 ZINC000186851860 134442674 /nfs/dbraw/zinc/44/26/74/134442674.db2.gz XOUDFKQOMKWMHF-JGVFFNPUSA-N 0 0 226.276 0.647 10 0 BCAERN Cc1nocc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000402686951 385125978 /nfs/dbraw/zinc/12/59/78/385125978.db2.gz BLAOMNRFTJNYER-WPRPVWTQSA-N 0 0 224.260 0.874 10 0 BCAERN O=C(CN1CC[C@H](O)C1)c1cccs1 ZINC000061710883 385134567 /nfs/dbraw/zinc/13/45/67/385134567.db2.gz CLYAJSLYMRYIGS-QMMMGPOBSA-N 0 0 211.286 0.997 10 0 BCAERN Cn1cncc1[C@H]1NC(=O)[C@@H]2CCCCN21 ZINC000159063249 385086451 /nfs/dbraw/zinc/08/64/51/385086451.db2.gz ACFLLIPWADQYHT-WPRPVWTQSA-N 0 0 220.276 0.403 10 0 BCAERN CCCNC(=O)[C@@]1(OCC)CCOC1 ZINC000401638544 385088825 /nfs/dbraw/zinc/08/88/25/385088825.db2.gz GMRSVCZNKKCJCZ-SNVBAGLBSA-N 0 0 201.266 0.708 10 0 BCAERN CS[C@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336237173 385095704 /nfs/dbraw/zinc/09/57/04/385095704.db2.gz QNRXFDQZMCSWCA-SFYZADRCSA-N 0 0 228.317 0.086 10 0 BCAERN CS[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336237171 385096520 /nfs/dbraw/zinc/09/65/20/385096520.db2.gz QNRXFDQZMCSWCA-HTQZYQBOSA-N 0 0 228.317 0.086 10 0 BCAERN Cc1nc(N)nc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000308785190 385102271 /nfs/dbraw/zinc/10/22/71/385102271.db2.gz ATCXLKVTKRAJFC-IYSWYEEDSA-N 0 0 209.253 0.352 10 0 BCAERN C[C@@H](N[C@@H](CO)c1ccccc1)c1nnnn1C ZINC000189823884 385188931 /nfs/dbraw/zinc/18/89/31/385188931.db2.gz JYDBZNIEYWJZNP-KOLCDFICSA-N 0 0 247.302 0.594 10 0 BCAERN Cc1cnccc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000189339189 385148298 /nfs/dbraw/zinc/14/82/98/385148298.db2.gz HMXGYHJJZOXYPH-JTQLQIEISA-N 0 0 233.271 0.142 10 0 BCAERN CCNC(=O)CN1CC[C@H](Oc2cccnc2)C1 ZINC000152218741 385166762 /nfs/dbraw/zinc/16/67/62/385166762.db2.gz LFLKHAUWKOWMKA-LBPRGKRZSA-N 0 0 249.314 0.671 10 0 BCAERN CCCCNS(=O)(=O)c1cncc(N)c1 ZINC000062430807 385172915 /nfs/dbraw/zinc/17/29/15/385172915.db2.gz DEJKIPRVPRBFLC-UHFFFAOYSA-N 0 0 229.305 0.742 10 0 BCAERN Nc1cccc(C(=O)c2c[nH]c(=O)[nH]2)c1 ZINC000165971678 385212969 /nfs/dbraw/zinc/21/29/69/385212969.db2.gz JIPZZHTWJZKGDE-UHFFFAOYSA-N 0 0 203.201 0.516 10 0 BCAERN CSCc1noc(-c2n[nH]c(N)n2)n1 ZINC000055170003 385219093 /nfs/dbraw/zinc/21/90/93/385219093.db2.gz DJCOEPKEKQCWOK-UHFFFAOYSA-N 0 0 212.238 0.300 10 0 BCAERN Cc1ccsc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000110351631 385229210 /nfs/dbraw/zinc/22/92/10/385229210.db2.gz OTBORDCZBVIDQJ-MRVPVSSYSA-N 0 0 238.312 0.809 10 0 BCAERN CCO[C@@]1(C(=O)N2CC[C@@](C)(O)C2)CCOC1 ZINC000401696760 385237712 /nfs/dbraw/zinc/23/77/12/385237712.db2.gz VVDYYVNKYQJJHH-NEPJUHHUSA-N 0 0 243.303 0.165 10 0 BCAERN O=C(Nc1ccc(O)cc1)[C@@H]1CNC(=O)C1 ZINC000110448549 385239246 /nfs/dbraw/zinc/23/92/46/385239246.db2.gz JXYUQGXGNYCXHN-ZETCQYMHSA-N 0 0 220.228 0.467 10 0 BCAERN CO[C@H](C)CN(C)C(=O)[C@]1(OC)CCOC1 ZINC000343948739 385241010 /nfs/dbraw/zinc/24/10/10/385241010.db2.gz KCFYVRNOXWHVLG-KOLCDFICSA-N 0 0 231.292 0.285 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCCC[C@@H]1CO ZINC000205624046 385250560 /nfs/dbraw/zinc/25/05/60/385250560.db2.gz GXQSOHGEMOLRES-BDAKNGLRSA-N 0 0 221.322 0.477 10 0 BCAERN O=C([O-])[C@@H]1CCC[C@@H]1[N@@H+]1CCCOCC1 ZINC000062757087 385261024 /nfs/dbraw/zinc/26/10/24/385261024.db2.gz VPTFQYQTLKSMJW-ZJUUUORDSA-N 0 0 213.277 0.962 10 0 BCAERN O=CN1CCNC(=O)[C@H]1c1c[nH]c2ccccc21 ZINC000033889597 385269154 /nfs/dbraw/zinc/26/91/54/385269154.db2.gz GYGWAOJAJVHFKT-GFCCVEGCSA-N 0 0 243.266 0.797 10 0 BCAERN O=CN1CCNC(=O)[C@@H]1c1c[nH]c2ccccc21 ZINC000033889599 385269821 /nfs/dbraw/zinc/26/98/21/385269821.db2.gz GYGWAOJAJVHFKT-LBPRGKRZSA-N 0 0 243.266 0.797 10 0 BCAERN CCO[C@]1(C(=O)NCc2ncc[nH]2)CCOC1 ZINC000401702536 385269880 /nfs/dbraw/zinc/26/98/80/385269880.db2.gz DYYKUQJRNYLQDD-LLVKDONJSA-N 0 0 239.275 0.222 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H]2CCSC2)CCOC1 ZINC000401703511 385272862 /nfs/dbraw/zinc/27/28/62/385272862.db2.gz FNJDNFKDBLYCLQ-MWLCHTKSSA-N 0 0 245.344 0.804 10 0 BCAERN CCCc1nnc(NCC2(CO)COC2)s1 ZINC000120495628 385344043 /nfs/dbraw/zinc/34/40/43/385344043.db2.gz QFOPVWOWFSHHPV-UHFFFAOYSA-N 0 0 243.332 0.911 10 0 BCAERN COC[C@H](C)C(=O)NCC(C)(C)C(=O)OC ZINC000158140044 385356403 /nfs/dbraw/zinc/35/64/03/385356403.db2.gz DAVDQYHBBRTGAA-QMMMGPOBSA-N 0 0 231.292 0.584 10 0 BCAERN Cc1cnn(CCNC(=O)N[C@H]2CCOC2)c1 ZINC000179219327 385370677 /nfs/dbraw/zinc/37/06/77/385370677.db2.gz ZUYWJGINIUPQTH-JTQLQIEISA-N 0 0 238.291 0.280 10 0 BCAERN CCCCNC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240130 385424766 /nfs/dbraw/zinc/42/47/66/385424766.db2.gz NXSAUVUAWJDMHO-QMMMGPOBSA-N 0 0 222.292 0.826 10 0 BCAERN OCC1N=NC(=S)N1C[C@H]1CCCO1 ZINC000155585148 385397054 /nfs/dbraw/zinc/39/70/54/385397054.db2.gz ZCRNTOXTMAJXNU-ZCFIWIBFSA-N 0 0 215.278 0.238 10 0 BCAERN OCC1N=NC(=S)N1Cc1ccon1 ZINC000155684810 385406416 /nfs/dbraw/zinc/40/64/16/385406416.db2.gz HRFKMJBUQSWVSM-UHFFFAOYSA-N 0 0 212.234 0.095 10 0 BCAERN OCC1N=NC(=S)N1[C@H]1CCOC1 ZINC000155683755 385406861 /nfs/dbraw/zinc/40/68/61/385406861.db2.gz MHLNBMDKZQMFIJ-YFKPBYRVSA-N 0 0 201.251 0.021 10 0 BCAERN C[C@]1(C(=O)N2CC(O)C2)CCCS1 ZINC000156288743 385444374 /nfs/dbraw/zinc/44/43/74/385444374.db2.gz DMNLNRTXHLBZJW-SECBINFHSA-N 0 0 201.291 0.475 10 0 BCAERN Cc1cncc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)c1 ZINC000281738658 385444561 /nfs/dbraw/zinc/44/45/61/385444561.db2.gz HJFCJWGJGFTTGN-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN Cc1cncc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)c1 ZINC000281738647 385445097 /nfs/dbraw/zinc/44/50/97/385445097.db2.gz HJFCJWGJGFTTGN-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccccc1O ZINC000281773162 385448700 /nfs/dbraw/zinc/44/87/00/385448700.db2.gz JAVSAEWWLRJGNX-WPRPVWTQSA-N 0 0 248.282 0.789 10 0 BCAERN CC(C)n1nnnc1CN(CCO)CC(F)F ZINC000194866475 385450847 /nfs/dbraw/zinc/45/08/47/385450847.db2.gz DANVKUXMRHNHBV-UHFFFAOYSA-N 0 0 249.265 0.313 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCCC[C@H]2CO)c1 ZINC000179256255 385455574 /nfs/dbraw/zinc/45/55/74/385455574.db2.gz GZOFNMFGKVLZPK-UWVGGRQHSA-N 0 0 237.303 0.701 10 0 BCAERN CO[C@]1(C(=O)Nc2ccc(=O)[nH]c2)CCOC1 ZINC000291371420 385467698 /nfs/dbraw/zinc/46/76/98/385467698.db2.gz WDYAKIDPBPSZNX-LLVKDONJSA-N 0 0 238.243 0.531 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NC1=NCCS1 ZINC000171172665 385471622 /nfs/dbraw/zinc/47/16/22/385471622.db2.gz ZZFZOYAZGJAFPK-PHDIDXHHSA-N 0 0 228.273 0.015 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(C)on1 ZINC000171355562 385478550 /nfs/dbraw/zinc/47/85/50/385478550.db2.gz SVVLMBLTMVTQHY-RNFRBKRXSA-N 0 0 224.216 0.731 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)Nc1ccccn1 ZINC000171361600 385478840 /nfs/dbraw/zinc/47/88/40/385478840.db2.gz ZTWIDQYZZIYBSE-SFYZADRCSA-N 0 0 220.228 0.829 10 0 BCAERN CCn1ccnc(N2CC[N@@H+]3CCC[C@@H]3C2)c1=O ZINC000179704597 385485930 /nfs/dbraw/zinc/48/59/30/385485930.db2.gz UFPSRAPWEKBBRX-LLVKDONJSA-N 0 0 248.330 0.548 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2C[C@H]2C)c(=O)[nH]1 ZINC000171049362 385463829 /nfs/dbraw/zinc/46/38/29/385463829.db2.gz SDNKCTPBTWLCNG-MUWHJKNJSA-N 0 0 206.245 0.822 10 0 BCAERN CCC[C@@H](NC(=O)[C@]1(C)CCC[NH2+]C1)C(=O)[O-] ZINC000062858693 134451098 /nfs/dbraw/zinc/45/10/98/134451098.db2.gz LCBVXMHUHOIZAX-BXKDBHETSA-N 0 0 242.319 0.746 10 0 BCAERN Cn1cncc1[C@H]1NC(=O)[C@H]2CCCCN21 ZINC000159062948 385494537 /nfs/dbraw/zinc/49/45/37/385494537.db2.gz ACFLLIPWADQYHT-SCZZXKLOSA-N 0 0 220.276 0.403 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)ccn1 ZINC000282086684 385500690 /nfs/dbraw/zinc/50/06/90/385500690.db2.gz LUQNLOCXLSGLPR-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccoc1 ZINC000282125356 385504900 /nfs/dbraw/zinc/50/49/00/385504900.db2.gz NXXLJFQKVCTUAR-CBAPKCEASA-N 0 0 222.244 0.677 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000172002217 385541068 /nfs/dbraw/zinc/54/10/68/385541068.db2.gz VQWRCSOXTYMMIY-MRVPVSSYSA-N 0 0 238.291 0.134 10 0 BCAERN CSCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000172002171 385541336 /nfs/dbraw/zinc/54/13/36/385541336.db2.gz KNGKHMDMNJTALA-SSDOTTSWSA-N 0 0 226.305 0.072 10 0 BCAERN CSCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000172002173 385541602 /nfs/dbraw/zinc/54/16/02/385541602.db2.gz KNGKHMDMNJTALA-ZETCQYMHSA-N 0 0 226.305 0.072 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000171864888 385524335 /nfs/dbraw/zinc/52/43/35/385524335.db2.gz CYWANEABJOQZQW-RKDXNWHRSA-N 0 0 237.307 0.691 10 0 BCAERN Cc1cnc([C@@H](C)NCCNS(C)(=O)=O)o1 ZINC000309394709 385560944 /nfs/dbraw/zinc/56/09/44/385560944.db2.gz GIXKCPGOZVFGMI-MRVPVSSYSA-N 0 0 247.320 0.183 10 0 BCAERN CC(C)NC(=O)N1CCCC[C@H]1CO ZINC000036793761 385566637 /nfs/dbraw/zinc/56/66/37/385566637.db2.gz RBVSBNJCDGTMJC-VIFPVBQESA-N 0 0 200.282 0.951 10 0 BCAERN NS(=O)(=O)Cc1cn2ccccc2n1 ZINC000036948445 385592102 /nfs/dbraw/zinc/59/21/02/385592102.db2.gz WGQJZEKXVXULTK-UHFFFAOYSA-N 0 0 211.246 0.123 10 0 BCAERN COC[C@@H]1CCN1Cc1nccc(N)n1 ZINC000293468310 385614593 /nfs/dbraw/zinc/61/45/93/385614593.db2.gz DVXSASRBDRVPIS-QMMMGPOBSA-N 0 0 208.265 0.280 10 0 BCAERN CO[C@H](C)CN1CCO[C@H](Cn2cccn2)C1 ZINC000182146747 385637114 /nfs/dbraw/zinc/63/71/14/385637114.db2.gz YDIUZXCBDUICBY-NEPJUHHUSA-N 0 0 239.319 0.619 10 0 BCAERN CCN(CCOCCO)C(=O)[C@@H]1OCC[C@@H]1C ZINC000302354138 385607128 /nfs/dbraw/zinc/60/71/28/385607128.db2.gz JBBLEBQRVJWNIU-WDEREUQCSA-N 0 0 245.319 0.269 10 0 BCAERN COC(=O)CCc1nc2ncccc2c(=O)[nH]1 ZINC000253561327 385682126 /nfs/dbraw/zinc/68/21/26/385682126.db2.gz BZWHXLCDYXGSIX-UHFFFAOYSA-N 0 0 233.227 0.836 10 0 BCAERN CCCn1nnc2c1nc(N(C)C)nc2N ZINC000253573569 385684474 /nfs/dbraw/zinc/68/44/74/385684474.db2.gz RORFKKIEDMMTIW-UHFFFAOYSA-N 0 0 221.268 0.280 10 0 BCAERN COC(=O)[C@H](C)N[C@H]1CCc2nccn2C1 ZINC000309583886 385715045 /nfs/dbraw/zinc/71/50/45/385715045.db2.gz RDSUMDDWIOETNN-IUCAKERBSA-N 0 0 223.276 0.349 10 0 BCAERN COC(=O)[C@@H](C)N[C@H]1CCc2nccn2C1 ZINC000309583881 385715744 /nfs/dbraw/zinc/71/57/44/385715744.db2.gz RDSUMDDWIOETNN-BDAKNGLRSA-N 0 0 223.276 0.349 10 0 BCAERN COC(=O)[C@H](C)N[C@@H]1CCc2nccn2C1 ZINC000309583883 385716256 /nfs/dbraw/zinc/71/62/56/385716256.db2.gz RDSUMDDWIOETNN-DTWKUNHWSA-N 0 0 223.276 0.349 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000307677420 385763244 /nfs/dbraw/zinc/76/32/44/385763244.db2.gz IYUCEUWPEAUMJV-NSHDSACASA-N 0 0 244.291 0.234 10 0 BCAERN CCS(=O)(=O)N1CCc2[nH]cnc2C1 ZINC000085944949 385777509 /nfs/dbraw/zinc/77/75/09/385777509.db2.gz UJALYFVAAKWLQQ-UHFFFAOYSA-N 0 0 215.278 0.118 10 0 BCAERN Cn1cc(C(=O)Cc2csc(N)n2)nn1 ZINC000306812413 385805089 /nfs/dbraw/zinc/80/50/89/385805089.db2.gz ZDMZKBDYVFGUCK-UHFFFAOYSA-N 0 0 223.261 0.279 10 0 BCAERN CC(=O)N1CCNC[C@H]1OC(F)(F)F ZINC000616636483 385832617 /nfs/dbraw/zinc/83/26/17/385832617.db2.gz UKXXNERXMRQBKE-ZCFIWIBFSA-N 0 0 212.171 0.301 10 0 BCAERN NNC(=S)NC[C@H]1CCCC1(F)F ZINC000307016403 385836813 /nfs/dbraw/zinc/83/68/13/385836813.db2.gz OTKPVBCFVYUIIO-RXMQYKEDSA-N 0 0 209.265 0.760 10 0 BCAERN O=C1CNCN1C[C@H]1CCCSC1 ZINC000306828228 385840267 /nfs/dbraw/zinc/84/02/67/385840267.db2.gz IIEZGNWKJMKREQ-MRVPVSSYSA-N 0 0 200.307 0.519 10 0 BCAERN Cc1nn(C[C@H](C)O)c(N)c1Br ZINC000307312427 385849377 /nfs/dbraw/zinc/84/93/77/385849377.db2.gz CJURAZAXWVVAEO-BYPYZUCNSA-N 0 0 234.097 0.917 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@]1(C)CCOC1 ZINC000337789544 385789345 /nfs/dbraw/zinc/78/93/45/385789345.db2.gz SIWMZVWUBZKWGT-YGOYTEALSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H]1CC[C@]2(CS1)OC(=N)NC2=O ZINC000575534010 385893573 /nfs/dbraw/zinc/89/35/73/385893573.db2.gz GIQVLHZKHJQRDB-SVGQVSJJSA-N 0 0 200.263 0.722 10 0 BCAERN Cc1nn(C)cc1C(=O)CC1OCCO1 ZINC000307128731 385927660 /nfs/dbraw/zinc/92/76/60/385927660.db2.gz XNRZISGSLPUHPM-UHFFFAOYSA-N 0 0 210.233 0.674 10 0 BCAERN CCOC(=O)[C@H]1COCCN1C(=O)OCC ZINC000616640593 385865180 /nfs/dbraw/zinc/86/51/80/385865180.db2.gz YMPLLFUGDWJNSX-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN CO[C@H](C)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000189124946 385937648 /nfs/dbraw/zinc/93/76/48/385937648.db2.gz AUBBPUQFVOAHAK-IWSPIJDZSA-N 0 0 201.266 0.705 10 0 BCAERN O=C1CNC2(C(=O)N1)C1CC3CC(C1)CC2C3 ZINC000072109072 385968230 /nfs/dbraw/zinc/96/82/30/385968230.db2.gz LXIKFRBVDHDWPN-UHFFFAOYSA-N 0 0 234.299 0.427 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](O)[C@H](C)C2)O1 ZINC000164567446 386034195 /nfs/dbraw/zinc/03/41/95/386034195.db2.gz NWOPNWAIQRGKEA-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CCNC(=O)C1 ZINC000230169252 134485687 /nfs/dbraw/zinc/48/56/87/134485687.db2.gz JKESECKYADGBIX-DTWKUNHWSA-N 0 0 210.277 0.381 10 0 BCAERN C[C@@H]1C(=O)NN[C@]12CC[C@@H](C)SC2 ZINC000575564710 386059588 /nfs/dbraw/zinc/05/95/88/386059588.db2.gz XPXPUAHDHISLPP-BHNWBGBOSA-N 0 0 200.307 0.911 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12COC[C@H]2C ZINC000575566913 386085873 /nfs/dbraw/zinc/08/58/73/386085873.db2.gz WRXCLLVIQSFPSD-DTLFHODZSA-N 0 0 206.625 0.530 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@H]1CCC(C)(C)C1 ZINC000162615732 386091750 /nfs/dbraw/zinc/09/17/50/386091750.db2.gz VVYREUAHLKLOFN-SFYZADRCSA-N 0 0 227.308 0.738 10 0 BCAERN C[C@@H]1C(=O)NN[C@@H]1[C@@H]1CCCSC1 ZINC000575567342 386091846 /nfs/dbraw/zinc/09/18/46/386091846.db2.gz RPJKUQGORQQNRZ-RNJXMRFFSA-N 0 0 200.307 0.769 10 0 BCAERN O=C(NCCC(F)(F)F)[C@H]1CNC(=O)C1 ZINC000097711967 386149354 /nfs/dbraw/zinc/14/93/54/386149354.db2.gz DBOCRYDFNGMQMN-RXMQYKEDSA-N 0 0 224.182 0.191 10 0 BCAERN Cc1nnc(N[C@@H]2CCN(C)C2=O)s1 ZINC000077226615 386164668 /nfs/dbraw/zinc/16/46/68/386164668.db2.gz DCCHIGGOSDPYKK-ZCFIWIBFSA-N 0 0 212.278 0.489 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C ZINC000230170724 134486612 /nfs/dbraw/zinc/48/66/12/134486612.db2.gz HVRQTNPCYDZMFX-UTLUCORTSA-N 0 0 224.304 0.770 10 0 BCAERN Cn1cncc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000236077172 386222799 /nfs/dbraw/zinc/22/27/99/386222799.db2.gz RTNWYMZHWRTNHP-SCZZXKLOSA-N 0 0 223.276 0.311 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2ccc(=O)[nH]n2)O1 ZINC000188215378 386291723 /nfs/dbraw/zinc/29/17/23/386291723.db2.gz STCMAMCLSFOMBJ-BQBZGAKWSA-N 0 0 223.232 0.688 10 0 BCAERN C[C@H](C[N@@H+]1CC[C@H](CCO)C1)CS(C)(=O)=O ZINC000336673407 386307315 /nfs/dbraw/zinc/30/73/15/386307315.db2.gz KRGCHLRURXNZHV-GHMZBOCLSA-N 0 0 249.376 0.371 10 0 BCAERN NS(=O)(=O)C1(C2CCOCC2)CC1 ZINC000575589306 386313308 /nfs/dbraw/zinc/31/33/08/386313308.db2.gz CIEHAMSGPVIVOS-UHFFFAOYSA-N 0 0 205.279 0.234 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)C[C@H]1C ZINC000336670222 386315532 /nfs/dbraw/zinc/31/55/32/386315532.db2.gz IPLXNCHHLPRDSE-RKDXNWHRSA-N 0 0 225.296 0.209 10 0 BCAERN Cn1cnc(C(=O)NC[C@H]2CCC[C@@H]2O)c1 ZINC000226554871 386331436 /nfs/dbraw/zinc/33/14/36/386331436.db2.gz SFWODAAABUNLOV-SCZZXKLOSA-N 0 0 223.276 0.311 10 0 BCAERN Cn1cnc(C(=O)NC[C@H]2CCC[C@H]2O)c1 ZINC000226554884 386331700 /nfs/dbraw/zinc/33/17/00/386331700.db2.gz SFWODAAABUNLOV-PSASIEDQSA-N 0 0 223.276 0.311 10 0 BCAERN Cc1nnc(CN[C@@H]2CCC(=O)N[C@H]2C)s1 ZINC000336777261 386415873 /nfs/dbraw/zinc/41/58/73/386415873.db2.gz HVPAZHFHPNWSKR-POYBYMJQSA-N 0 0 240.332 0.603 10 0 BCAERN COC(=O)[C@@H]1CCCN1C(=O)[C@@]1(C)CCCO1 ZINC000094790519 386467655 /nfs/dbraw/zinc/46/76/55/386467655.db2.gz RBLDMQDKDYBNRS-JOYOIKCWSA-N 0 0 241.287 0.720 10 0 BCAERN COC(=O)[C@H]1NC(=O)C[C@H]1C(F)(F)F ZINC000238345140 386469322 /nfs/dbraw/zinc/46/93/22/386469322.db2.gz FGLVXXYZFXCUQL-WUJLRWPWSA-N 0 0 211.139 0.226 10 0 BCAERN COC(=O)[C@@H]1NC(=O)C[C@H]1C(F)(F)F ZINC000238352255 386469803 /nfs/dbraw/zinc/46/98/03/386469803.db2.gz FGLVXXYZFXCUQL-NQXXGFSBSA-N 0 0 211.139 0.226 10 0 BCAERN COC[C@H](O)CN(C)c1cc(Cl)nc(N)n1 ZINC000060378740 386493594 /nfs/dbraw/zinc/49/35/94/386493594.db2.gz YRPWLPOCELEGRQ-ZCFIWIBFSA-N 0 0 246.698 0.156 10 0 BCAERN O=C1CCN(Cc2ccnnc2)C(=O)C1 ZINC000299889290 386497521 /nfs/dbraw/zinc/49/75/21/386497521.db2.gz HAFMBUAPLXPORW-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN NS(=O)(=O)c1cc(C=O)ccc1F ZINC000238616506 386508927 /nfs/dbraw/zinc/50/89/27/386508927.db2.gz SGBDVNJNKBXEBP-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399218915 386456682 /nfs/dbraw/zinc/45/66/82/386456682.db2.gz IHYHQESVSIXTCS-DTWKUNHWSA-N 0 0 215.293 0.783 10 0 BCAERN COC(=O)Cc1cc(N)c(O)cc1[N+](=O)[O-] ZINC000575639232 386560543 /nfs/dbraw/zinc/56/05/43/386560543.db2.gz GRWTZDLZLNCLIZ-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1c(O)ccc(N)c1[N+](=O)[O-] ZINC000575640372 386565862 /nfs/dbraw/zinc/56/58/62/386565862.db2.gz MNMKYYARBHRRHM-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)C(C)(C)NC[C@@H](O)C(C)(C)C ZINC000336756668 386571721 /nfs/dbraw/zinc/57/17/21/386571721.db2.gz IXRJCHGIEJGBAM-MRVPVSSYSA-N 0 0 217.309 0.935 10 0 BCAERN COC(=O)C(=O)N1CCC2(CCCC2)C1 ZINC000307406614 386635995 /nfs/dbraw/zinc/63/59/95/386635995.db2.gz MZUMVUJNWZRGTJ-UHFFFAOYSA-N 0 0 211.261 0.952 10 0 BCAERN C[C@@H](C(=O)c1ccccc1)N1CC(O)C1 ZINC000306683301 386675631 /nfs/dbraw/zinc/67/56/31/386675631.db2.gz VIZIWJUWRNVKPL-VIFPVBQESA-N 0 0 205.257 0.934 10 0 BCAERN COc1ccc(F)c(S(N)(=O)=O)c1F ZINC000306923103 386709002 /nfs/dbraw/zinc/70/90/02/386709002.db2.gz YNVZFBOSWVIPSN-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN COc1cc(N2CCC[C@H]2CO)ncn1 ZINC000269169955 386758317 /nfs/dbraw/zinc/75/83/17/386758317.db2.gz YKXBYVGDRXSJDT-QMMMGPOBSA-N 0 0 209.249 0.446 10 0 BCAERN O=S(=O)([O-])[C@H]1CC[C@@H]2CC[NH2+][C@@H]2C1 ZINC000101800033 386790832 /nfs/dbraw/zinc/79/08/32/386790832.db2.gz HJZJFNRYVWVMQL-GJMOJQLCSA-N 0 0 205.279 0.405 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ccon2)C1 ZINC000344891895 386792030 /nfs/dbraw/zinc/79/20/30/386792030.db2.gz BSIBHNKCZDQZCZ-VHSXEESVSA-N 0 0 212.249 0.256 10 0 BCAERN Cn1nnc(Br)c1[C@H]1C[C@H](O)CO1 ZINC000575450518 386793807 /nfs/dbraw/zinc/79/38/07/386793807.db2.gz UZOXLBCFDYZTLL-CRCLSJGQSA-N 0 0 248.080 0.400 10 0 BCAERN Cc1nnc([C@@H]2CCCS2(=O)=O)[nH]1 ZINC000575453097 386817418 /nfs/dbraw/zinc/81/74/18/386817418.db2.gz ASNSIAOXVNHTPM-LURJTMIESA-N 0 0 201.251 0.363 10 0 BCAERN O[C@H](c1ccns1)[C@H]1COCCN1 ZINC000575453716 386838633 /nfs/dbraw/zinc/83/86/33/386838633.db2.gz KAUJDNKKXHFTGQ-SVRRBLITSA-N 0 0 200.263 0.165 10 0 BCAERN CC[C@H](C)[C@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000301825915 386882519 /nfs/dbraw/zinc/88/25/19/386882519.db2.gz IZTPOLNNTFBQTA-XPUUQOCRSA-N 0 0 248.290 0.665 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302185476 386910949 /nfs/dbraw/zinc/91/09/49/386910949.db2.gz HFEBDUUOZHKYRD-NXEZZACHSA-N 0 0 236.319 0.750 10 0 BCAERN COC[C@@H]1CN(c2ncns2)C[C@@H](C)O1 ZINC000302549135 386925713 /nfs/dbraw/zinc/92/57/13/386925713.db2.gz JLLGBTZLKHUXOC-SFYZADRCSA-N 0 0 229.305 0.778 10 0 BCAERN CC(C)(C)NC(=O)CN1C[C@H](F)C[C@H]1CO ZINC000368423118 386971973 /nfs/dbraw/zinc/97/19/73/386971973.db2.gz AXKXRJVASHAOMV-BDAKNGLRSA-N 0 0 232.299 0.306 10 0 BCAERN CC(C)(C)NC(=O)CN1C[C@H](F)C[C@@H]1CO ZINC000368423121 386972306 /nfs/dbraw/zinc/97/23/06/386972306.db2.gz AXKXRJVASHAOMV-RKDXNWHRSA-N 0 0 232.299 0.306 10 0 BCAERN Cn1nnnc1-c1nc(Cl)cs1 ZINC000575462154 387033204 /nfs/dbraw/zinc/03/32/04/387033204.db2.gz SZQSOKXGVMRNPC-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN C[C@@H]1[C@H](C)SCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000118290702 387050073 /nfs/dbraw/zinc/05/00/73/387050073.db2.gz ZIENWDUBQAZDRX-HRDYMLBCSA-N 0 0 242.344 0.475 10 0 BCAERN CCCCOCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000118323374 387052664 /nfs/dbraw/zinc/05/26/64/387052664.db2.gz DZURPIOZYNILPF-LLVKDONJSA-N 0 0 244.335 0.250 10 0 BCAERN CO[C@]1(C)C[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000575582932 387060656 /nfs/dbraw/zinc/06/06/56/387060656.db2.gz VFQLEMAPJYNNRE-MHTLYPKNSA-N 0 0 201.251 0.622 10 0 BCAERN NCC(F)(F)C(=O)Nc1cnsc1 ZINC000575465751 387062862 /nfs/dbraw/zinc/06/28/62/387062862.db2.gz UBWIMUXRXRKBCG-UHFFFAOYSA-N 0 0 207.205 0.676 10 0 BCAERN O=C(N[C@H]1CCCCNC1=O)N1CC[C@H](F)C1 ZINC000334942225 387018755 /nfs/dbraw/zinc/01/87/55/387018755.db2.gz BBDKMIFURDNVFZ-IUCAKERBSA-N 0 0 243.282 0.409 10 0 BCAERN CC(C)(O)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398915065 387018885 /nfs/dbraw/zinc/01/88/85/387018885.db2.gz PHZGXXXUBNJWNC-GUBZILKMSA-N 0 0 227.304 0.377 10 0 BCAERN CO[C@@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000368961058 387021375 /nfs/dbraw/zinc/02/13/75/387021375.db2.gz UAVDNIHDPYXLMJ-QMMMGPOBSA-N 0 0 209.249 0.301 10 0 BCAERN COCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398931156 387022796 /nfs/dbraw/zinc/02/27/96/387022796.db2.gz SRJCDVADEFUGAD-GUBZILKMSA-N 0 0 213.277 0.252 10 0 BCAERN C[C@H]1CC[C@@]2(CS1)NC(=S)NC2=O ZINC000575577168 387028317 /nfs/dbraw/zinc/02/83/17/387028317.db2.gz ZOXJCVQESFXYAI-XNCJUZBTSA-N 0 0 216.331 0.645 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](CCO)C2)O1 ZINC000228370966 387091274 /nfs/dbraw/zinc/09/12/74/387091274.db2.gz NDWUHCKGFFFUMN-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN Cn1cnnc1-c1nsnc1Cl ZINC000575469372 387091525 /nfs/dbraw/zinc/09/15/25/387091525.db2.gz YKIABBPOMRDIOX-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN C[C@@H]1CCCCN(C(=O)[C@H]2COCCN2)C1 ZINC000335025497 387116343 /nfs/dbraw/zinc/11/63/43/387116343.db2.gz UQQMGWMZHTUHRU-GHMZBOCLSA-N 0 0 226.320 0.623 10 0 BCAERN Cn1cc(-c2cn3c(C=O)cnc3cn2)cn1 ZINC000536949728 387160643 /nfs/dbraw/zinc/16/06/43/387160643.db2.gz QQPANDWNLUKEQB-UHFFFAOYSA-N 0 0 227.227 0.942 10 0 BCAERN C[C@H]1CC(NC(=S)NN)C[C@H](C)O1 ZINC000575478435 387162349 /nfs/dbraw/zinc/16/23/49/387162349.db2.gz FSWGKYXKBHJHEX-WDSKDSINSA-N 0 0 203.311 0.280 10 0 BCAERN CCC[C@H](NC(=O)[C@]1(C)CCC[NH2+]C1)C(=O)[O-] ZINC000062858692 387164762 /nfs/dbraw/zinc/16/47/62/387164762.db2.gz LCBVXMHUHOIZAX-JOYOIKCWSA-N 0 0 242.319 0.746 10 0 BCAERN Cn1ccc([C@@H]2CNC(=O)C23CCC3)n1 ZINC000536953003 387166039 /nfs/dbraw/zinc/16/60/39/387166039.db2.gz GMBQCGUQYNKCMK-QMMMGPOBSA-N 0 0 205.261 0.804 10 0 BCAERN CC(C)N(C)[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000536957405 387170505 /nfs/dbraw/zinc/17/05/05/387170505.db2.gz DLJRBZCYZPQYFS-DTWKUNHWSA-N 0 0 200.282 0.389 10 0 BCAERN N#CNC(=O)c1cc(Br)c[nH]1 ZINC000575588448 387186328 /nfs/dbraw/zinc/18/63/28/387186328.db2.gz WKHPTCJPFDRPJQ-UHFFFAOYSA-N 0 0 214.022 0.988 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1[C@H]2O ZINC000575441139 387137823 /nfs/dbraw/zinc/13/78/23/387137823.db2.gz GQTQAVRMYQJYNG-BIIVOSGPSA-N 0 0 215.249 0.365 10 0 BCAERN O=Cc1ccc(NC(=O)CN2CCOCC2)cc1 ZINC000090669193 387202139 /nfs/dbraw/zinc/20/21/39/387202139.db2.gz MYLSJMQANPYFDW-UHFFFAOYSA-N 0 0 248.282 0.770 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CSCN2)[C@@H]1C ZINC000575590929 387212609 /nfs/dbraw/zinc/21/26/09/387212609.db2.gz UDKBAMXSLHEBMY-BWZBUEFSSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@H]1COC[C@@]12N[C@H](C(=O)[O-])CS2 ZINC000575484683 387252848 /nfs/dbraw/zinc/25/28/48/387252848.db2.gz VQBXHUSPIOGWCC-HAFWLYHUSA-N 0 0 203.263 0.139 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CCNC(=O)CC1 ZINC000230171714 387239716 /nfs/dbraw/zinc/23/97/16/387239716.db2.gz LFLSNJBMBWGNDL-VHSXEESVSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCCCOCCO ZINC000230171544 387240986 /nfs/dbraw/zinc/24/09/86/387240986.db2.gz SYZZEEBIHHJMND-MNOVXSKESA-N 0 0 229.320 0.938 10 0 BCAERN C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(C)(C)O ZINC000230106828 387252080 /nfs/dbraw/zinc/25/20/80/387252080.db2.gz NSGCYECRCUNKNE-NXEZZACHSA-N 0 0 226.320 0.452 10 0 BCAERN CCN(CC1CCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000230328104 387262432 /nfs/dbraw/zinc/26/24/32/387262432.db2.gz XIYOQINBCUGXSB-JTQLQIEISA-N 0 0 224.304 0.771 10 0 BCAERN COc1ccc([C@@H]2NC(=O)[C@@H](C)N2)s1 ZINC000306545099 387288322 /nfs/dbraw/zinc/28/83/22/387288322.db2.gz VOAIPIMUOKBYNU-XRGYYRRGSA-N 0 0 212.274 0.863 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)C1CCC(O)CC1 ZINC000336462100 387292708 /nfs/dbraw/zinc/29/27/08/387292708.db2.gz DSWAMAISGHXRDN-IDWGSYCQSA-N 0 0 227.304 0.831 10 0 BCAERN CCCCS(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000392863524 387293799 /nfs/dbraw/zinc/29/37/99/387293799.db2.gz FREMZYFMVLNJKR-DTWKUNHWSA-N 0 0 248.348 0.373 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCC(=O)N[C@H]1C)C1CC1 ZINC000392850971 387293804 /nfs/dbraw/zinc/29/38/04/387293804.db2.gz FDDKRBBKRLVEBD-JVUFJMBOSA-N 0 0 240.303 0.195 10 0 BCAERN CCc1cccc2c(N)c(C(N)=O)nnc12 ZINC000575601281 387362719 /nfs/dbraw/zinc/36/27/19/387362719.db2.gz VMPVGJHONYJJCX-UHFFFAOYSA-N 0 0 216.244 0.873 10 0 BCAERN Nc1c(C(=O)NCC2CC2)nn2c1OCCC2 ZINC000575602812 387366940 /nfs/dbraw/zinc/36/69/40/387366940.db2.gz XNJWJDCRPQZPKQ-UHFFFAOYSA-N 0 0 236.275 0.388 10 0 BCAERN [NH3+][C@@]1([C@H](O)c2cscn2)CCOC1 ZINC000575506360 387373757 /nfs/dbraw/zinc/37/37/57/387373757.db2.gz ZZFGMJRAVSJXPI-SFYZADRCSA-N 0 0 200.263 0.294 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000648604935 387377130 /nfs/dbraw/zinc/37/71/30/387377130.db2.gz WIYPALJXGHOIOC-HBNTYKKESA-N 0 0 227.304 0.954 10 0 BCAERN C[C@H]1OCC[C@@H]1NS(=O)(=O)c1ccccn1 ZINC000121431948 387350035 /nfs/dbraw/zinc/35/00/35/387350035.db2.gz XFCZCRISEYIRGZ-BDAKNGLRSA-N 0 0 242.300 0.537 10 0 BCAERN CNC(=S)N[C@@H]1CO[C@@H](C(C)C)C1 ZINC000575501456 387351404 /nfs/dbraw/zinc/35/14/04/387351404.db2.gz LSOFBZDORUNFNT-JGVFFNPUSA-N 0 0 202.323 0.894 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncnc(N)c1Cl ZINC000306239614 387351722 /nfs/dbraw/zinc/35/17/22/387351722.db2.gz RZGDCYORKLEKCD-RFZPGFLSSA-N 0 0 216.672 0.893 10 0 BCAERN O[C@H]1CSC[C@@H]1Cc1csnn1 ZINC000306576275 387436440 /nfs/dbraw/zinc/43/64/40/387436440.db2.gz KHDHFTROQSGHPS-FSPLSTOPSA-N 0 0 202.304 0.805 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)[C@@H]1CCCO1 ZINC000084225179 387440859 /nfs/dbraw/zinc/44/08/59/387440859.db2.gz ZFGLAQXUCSZRFW-BBBLOLIVSA-N 0 0 213.277 0.443 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000374376360 387447694 /nfs/dbraw/zinc/44/76/94/387447694.db2.gz DGSJGRHRXDZCTO-DTWKUNHWSA-N 0 0 217.240 0.287 10 0 BCAERN Cc1cnc(CSC[C@@H](O)CO)nc1 ZINC000361006644 387387268 /nfs/dbraw/zinc/38/72/68/387387268.db2.gz JAYPSTFLKUYETH-QMMMGPOBSA-N 0 0 214.290 0.371 10 0 BCAERN CC[C@@H](NC(=O)CCOC(C)C)C(N)=O ZINC000355270914 387510223 /nfs/dbraw/zinc/51/02/23/387510223.db2.gz XTSVURKVNYIWOM-MRVPVSSYSA-N 0 0 216.281 0.182 10 0 BCAERN O=C(C(C1CC1)C1CC1)N1CCO[C@H](CO)C1 ZINC000310181714 387533612 /nfs/dbraw/zinc/53/36/12/387533612.db2.gz UHQDAVDPPJPIJQ-NSHDSACASA-N 0 0 239.315 0.642 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCCC[C@H]2CO)nn1 ZINC000310504243 387538288 /nfs/dbraw/zinc/53/82/88/387538288.db2.gz NLQXBVSTAKMTLP-DTWKUNHWSA-N 0 0 238.291 0.096 10 0 BCAERN CO[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000374677855 387481293 /nfs/dbraw/zinc/48/12/93/387481293.db2.gz KHPLZIHJJDLOKK-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@H](NC(=O)C(C)(C)C(F)F)C(N)=O ZINC000362248898 387589156 /nfs/dbraw/zinc/58/91/56/387589156.db2.gz JUHPLDNWQWXSSS-YFKPBYRVSA-N 0 0 222.235 0.658 10 0 BCAERN CC[C@H](NC(=O)C1CC(C)(C)C1)C(N)=O ZINC000362253694 387589518 /nfs/dbraw/zinc/58/95/18/387589518.db2.gz SWDJCEIODCBAGL-QMMMGPOBSA-N 0 0 212.293 0.803 10 0 BCAERN Nc1nc2c(ncn2Cc2cccnc2)c(=O)[nH]1 ZINC000013861151 387598672 /nfs/dbraw/zinc/59/86/72/387598672.db2.gz FWGSCBXLUQAPSJ-UHFFFAOYSA-N 0 0 242.242 0.145 10 0 BCAERN CO[C@]1(C(=O)NC2CC(F)(F)C2)CCOC1 ZINC000430362155 387613454 /nfs/dbraw/zinc/61/34/54/387613454.db2.gz DKEYFYODRBYWTR-SECBINFHSA-N 0 0 235.230 0.706 10 0 BCAERN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CC1(O)CCC1 ZINC000124441227 387618842 /nfs/dbraw/zinc/61/88/42/387618842.db2.gz XXEPZNCDXZTHML-UWVGGRQHSA-N 0 0 235.283 0.853 10 0 BCAERN C[C@H]1CC[C@@]2(CS1)NCCNC2=O ZINC000575533730 387556526 /nfs/dbraw/zinc/55/65/26/387556526.db2.gz FHTNDULUZCPOLQ-CBAPKCEASA-N 0 0 200.307 0.360 10 0 BCAERN O=S1(=O)CCN[C@@H]2[C@H]1CCC21CC1 ZINC000575545530 387627773 /nfs/dbraw/zinc/62/77/73/387627773.db2.gz MNQPUZNWCCIJSP-HTQZYQBOSA-N 0 0 201.291 0.316 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)NCC(C)C)C1 ZINC000124735986 387632121 /nfs/dbraw/zinc/63/21/21/387632121.db2.gz ZKSYIDSTXGJQLD-NSHDSACASA-N 0 0 241.335 0.953 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)NCCO)o1 ZINC000042875964 387638784 /nfs/dbraw/zinc/63/87/84/387638784.db2.gz KPQITWDIEAQYNR-MRVPVSSYSA-N 0 0 212.249 0.941 10 0 BCAERN CC(C)[C@@H]1NCC(=O)N1C1CSC1 ZINC000575550243 387642769 /nfs/dbraw/zinc/64/27/69/387642769.db2.gz QUANJNITEHSBFW-SECBINFHSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@H]1COC[C@@H]1C1N=NC(=S)N1N ZINC000575550412 387642968 /nfs/dbraw/zinc/64/29/68/387642968.db2.gz RHIFDCMPZVPVNP-WHFBIAKZSA-N 0 0 200.267 0.031 10 0 BCAERN CS[C@@H]1CC[C@H]1N1C(=O)CN[C@H]1C ZINC000575548354 387644991 /nfs/dbraw/zinc/64/49/91/387644991.db2.gz CVISCLBLINGJKP-BWZBUEFSSA-N 0 0 200.307 0.658 10 0 BCAERN CC[C@@]1(C)NCN(C2CSC2)C1=O ZINC000575549735 387647955 /nfs/dbraw/zinc/64/79/55/387647955.db2.gz MNYMARCJVZXHHX-SECBINFHSA-N 0 0 200.307 0.660 10 0 BCAERN CC(C)[C@@H]1NCN(C2CSC2)C1=O ZINC000575551614 387650344 /nfs/dbraw/zinc/65/03/44/387650344.db2.gz WZMJROPSLBUYQW-QMMMGPOBSA-N 0 0 200.307 0.516 10 0 BCAERN CC[C@@H]1[NH2+]CC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000575561495 387699071 /nfs/dbraw/zinc/69/90/71/387699071.db2.gz ZNTKXZSLXBLGOI-WDSKDSINSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@@H]1CN(C2CSC2)C(=O)NC1=O ZINC000575562560 387703789 /nfs/dbraw/zinc/70/37/89/387703789.db2.gz JREKRMQOOBSRCE-RXMQYKEDSA-N 0 0 200.263 0.290 10 0 BCAERN Cc1cnc(CN[C@H]2CCC(=O)N[C@H]2C)nc1 ZINC000440956128 387717466 /nfs/dbraw/zinc/71/74/66/387717466.db2.gz OMNMDKCWXGXQKG-UWVGGRQHSA-N 0 0 234.303 0.542 10 0 BCAERN Cc1cnc(CN[C@@H]2CCC(=O)N[C@H]2C)nc1 ZINC000440956129 387717475 /nfs/dbraw/zinc/71/74/75/387717475.db2.gz OMNMDKCWXGXQKG-VHSXEESVSA-N 0 0 234.303 0.542 10 0 BCAERN CC[C@H]1COCCN1C(=O)[C@@H](C)COC ZINC000115309252 387719322 /nfs/dbraw/zinc/71/93/22/387719322.db2.gz PCLHFKPHAHQGQN-UWVGGRQHSA-N 0 0 215.293 0.906 10 0 BCAERN CC[C@H](C)NC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000441207308 387738483 /nfs/dbraw/zinc/73/84/83/387738483.db2.gz LMBOPNITJIOMDH-CIUDSAMLSA-N 0 0 227.308 0.751 10 0 BCAERN COC(=O)Cc1c(O)cc(N)cc1OC ZINC000575638645 387832722 /nfs/dbraw/zinc/83/27/22/387832722.db2.gz FCBOPYUSNNLFDO-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1c(N)c([N+](=O)[O-])ccc1O ZINC000575639351 387835927 /nfs/dbraw/zinc/83/59/27/387835927.db2.gz HXVJOJDIHVJVPK-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1c(N)cc(O)cc1[N+](=O)[O-] ZINC000575640345 387838443 /nfs/dbraw/zinc/83/84/43/387838443.db2.gz MDHFHNJZXMQNSH-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1cc(N)c(O)c([N+](=O)[O-])c1 ZINC000575640306 387838734 /nfs/dbraw/zinc/83/87/34/387838734.db2.gz LWWZJHLRZVQGTG-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1c(N)c(OC)ccc1[N+](=O)[O-] ZINC000575640720 387839256 /nfs/dbraw/zinc/83/92/56/387839256.db2.gz OGSAYXWCKINZEK-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1ccc(OC)c(O)c1N ZINC000575639884 387843128 /nfs/dbraw/zinc/84/31/28/387843128.db2.gz IZIXVOCAYBLLJG-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1cc(O)c(N)cc1[N+](=O)[O-] ZINC000575641902 387845344 /nfs/dbraw/zinc/84/53/44/387845344.db2.gz XIZBEVTUFMHZQB-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1ccc(N)c([N+](=O)[O-])c1OC ZINC000575641899 387845775 /nfs/dbraw/zinc/84/57/75/387845775.db2.gz ZALKMQRLTOMHGL-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN Cn1cccc1C(=O)CN1CCn2ccnc2C1 ZINC000062254110 387851618 /nfs/dbraw/zinc/85/16/18/387851618.db2.gz ORJIIUMPQIIOLL-UHFFFAOYSA-N 0 0 244.298 0.920 10 0 BCAERN COC(=O)C(Cc1ccccn1)C(=O)OC ZINC000168427060 387853282 /nfs/dbraw/zinc/85/32/82/387853282.db2.gz UBYXTKYEGLYMQA-UHFFFAOYSA-N 0 0 223.228 0.586 10 0 BCAERN CCOc1cc(C(N)=O)cc(C#N)c1O ZINC000575644203 387869532 /nfs/dbraw/zinc/86/95/32/387869532.db2.gz LFXWTSGWJZECMH-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN O=C(N[C@@H]1CC[NH2+]C1)c1ccc(F)cc1[O-] ZINC000236576490 387898183 /nfs/dbraw/zinc/89/81/83/387898183.db2.gz WZSRUDYSIZKBGV-MRVPVSSYSA-N 0 0 224.235 0.623 10 0 BCAERN COc1cc(C(N)=O)c(C#N)c([N+](=O)[O-])c1 ZINC000575645124 387875491 /nfs/dbraw/zinc/87/54/91/387875491.db2.gz CYCQKRKAZUFBMU-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CCOc1cc(C(N)=O)cc(O)c1C#N ZINC000575645295 387880605 /nfs/dbraw/zinc/88/06/05/387880605.db2.gz OBBNLYMYDOGQEP-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN COc1cc(CO)c([N+](=O)[O-])cc1C#N ZINC000575646936 387883987 /nfs/dbraw/zinc/88/39/87/387883987.db2.gz LKWYHNLCAQWDJQ-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN NC(=O)c1cc(=O)[nH]cc1OC(F)(F)F ZINC000238616895 387885815 /nfs/dbraw/zinc/88/58/15/387885815.db2.gz AFZSYHXBTKCSAY-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NS(=O)(=O)c1cnccc1OC(F)(F)F ZINC000238633988 387886275 /nfs/dbraw/zinc/88/62/75/387886275.db2.gz DLPCWUGDNRWBHJ-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN COc1cc(C(N)=O)c([N+](=O)[O-])cc1C#N ZINC000575649251 387886851 /nfs/dbraw/zinc/88/68/51/387886851.db2.gz QNBRCNUSYRHBOG-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CSCC(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195325768 387917868 /nfs/dbraw/zinc/91/78/68/387917868.db2.gz FHFIHHRZGLTPML-VIFPVBQESA-N 0 0 214.334 0.656 10 0 BCAERN C[C@H](C(N)=O)N1CCC(c2ccnn2C)CC1 ZINC000195503301 387917164 /nfs/dbraw/zinc/91/71/64/387917164.db2.gz JCALFFLLVGZBEK-SECBINFHSA-N 0 0 236.319 0.473 10 0 BCAERN CC(C)OCCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000347422558 387969273 /nfs/dbraw/zinc/96/92/73/387969273.db2.gz YGDNSZXANQZXHA-UWVGGRQHSA-N 0 0 233.283 0.733 10 0 BCAERN CCC(=O)Nc1cnc(N2CCN(C)CC2)nc1 ZINC000224250524 387993689 /nfs/dbraw/zinc/99/36/89/387993689.db2.gz CFBMOERMLKSQNQ-UHFFFAOYSA-N 0 0 249.318 0.577 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCc3ncnn3C2)co1 ZINC000186883673 177806281 /nfs/dbraw/zinc/80/62/81/177806281.db2.gz IQNUAHADBYJJDV-SNVBAGLBSA-N 0 0 246.270 0.924 10 0 BCAERN C[C@H](O)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000246084835 388006828 /nfs/dbraw/zinc/00/68/28/388006828.db2.gz IDQYDAWZPOOMJE-LMLFDSFASA-N 0 0 227.304 0.783 10 0 BCAERN Cc1nc(Sc2ncc(N)cn2)n[nH]1 ZINC000041062476 388018068 /nfs/dbraw/zinc/01/80/68/388018068.db2.gz BNAJCYXKSOFDEV-UHFFFAOYSA-N 0 0 208.250 0.637 10 0 BCAERN CCn1ccnc1Cn1cnc(C(=O)OC)n1 ZINC000083442161 388053241 /nfs/dbraw/zinc/05/32/41/388053241.db2.gz YZLWOWDJXXMGOE-UHFFFAOYSA-N 0 0 235.247 0.329 10 0 BCAERN CCc1nnc(CN2C[C@H](O)C(C)(C)C2)n1C ZINC000447800563 388093482 /nfs/dbraw/zinc/09/34/82/388093482.db2.gz UOUJUPWTSHOIFL-VIFPVBQESA-N 0 0 238.335 0.580 10 0 BCAERN CCCCOC[C@@H](O)CN(C)CC(=O)N(C)C ZINC000195131926 388097945 /nfs/dbraw/zinc/09/79/45/388097945.db2.gz FAWCMPGFQVJWMX-NSHDSACASA-N 0 0 246.351 0.184 10 0 BCAERN C[C@H](NC1=N[C@H](C)CS1)C(=O)N(C)C ZINC000042572578 388099270 /nfs/dbraw/zinc/09/92/70/388099270.db2.gz RTHKYQGTYXHWPX-RQJHMYQMSA-N 0 0 215.322 0.544 10 0 BCAERN Cc1cccc(-c2nc([O-])cc(=O)[nH]2)n1 ZINC000082473648 388113480 /nfs/dbraw/zinc/11/34/80/388113480.db2.gz JHSJMWXIGMCTMR-UHFFFAOYSA-N 0 0 203.201 0.846 10 0 BCAERN CCc1nnc(CN2C[C@@H](O)CC[C@@H]2C)n1C ZINC000646142532 388155592 /nfs/dbraw/zinc/15/55/92/388155592.db2.gz QAKFDPGOMTTWKZ-UWVGGRQHSA-N 0 0 238.335 0.723 10 0 BCAERN CC(C)n1nnnc1CN1CCSCC1 ZINC000195431459 388163458 /nfs/dbraw/zinc/16/34/58/388163458.db2.gz WZGCKWIGNNVOQR-UHFFFAOYSA-N 0 0 227.337 0.803 10 0 BCAERN CC[C@@H](CSC)NC(=O)[C@H]1CNC(=O)C1 ZINC000162203684 388125737 /nfs/dbraw/zinc/12/57/37/388125737.db2.gz KZZKYIYRIDQJEG-SFYZADRCSA-N 0 0 230.333 0.380 10 0 BCAERN C[C@@H](O)C[C@H](C)NC(=O)[C@@H]1CCCO1 ZINC000164045087 388137904 /nfs/dbraw/zinc/13/79/04/388137904.db2.gz JEHQILDADPQVFS-YIZRAAEISA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](O)C[C@@H](C)NC(=O)[C@@H]1CCCO1 ZINC000164045179 388138330 /nfs/dbraw/zinc/13/83/30/388138330.db2.gz JEHQILDADPQVFS-HLTSFMKQSA-N 0 0 201.266 0.441 10 0 BCAERN COCCCC(=O)N1CC[C@H](CCO)C1 ZINC000162947721 388255000 /nfs/dbraw/zinc/25/50/00/388255000.db2.gz MSFATAKQBZXKCY-SNVBAGLBSA-N 0 0 215.293 0.644 10 0 BCAERN Cc1nnsc1C(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000490377780 388238013 /nfs/dbraw/zinc/23/80/13/388238013.db2.gz HXQNHZIBUBHZHE-NKWVEPMBSA-N 0 0 245.279 0.391 10 0 BCAERN COC(=O)c1ccc(N[C@H]2CCC[C@H]2O)nn1 ZINC000277053059 388352412 /nfs/dbraw/zinc/35/24/12/388352412.db2.gz HEDJUWLXOWMWMD-IONNQARKSA-N 0 0 237.259 0.589 10 0 BCAERN O=C(NC[C@H]1CC=CCC1)[C@@H]1CNC(=O)N1 ZINC000089598074 388353147 /nfs/dbraw/zinc/35/31/47/388353147.db2.gz NBEHHGAJLROCGT-IUCAKERBSA-N 0 0 223.276 0.140 10 0 BCAERN CO[C@]1(C(=O)Nc2nc(C)ns2)CCOC1 ZINC000277208173 388353678 /nfs/dbraw/zinc/35/36/78/388353678.db2.gz OKHAVWLQEBIDAC-SECBINFHSA-N 0 0 243.288 0.591 10 0 BCAERN O=C([O-])c1ccc(O)c(N2CC[NH2+]CC2)c1 ZINC000008418029 388404792 /nfs/dbraw/zinc/40/47/92/388404792.db2.gz CFJNPGVVLZEJBB-UHFFFAOYSA-N 0 0 222.244 0.500 10 0 BCAERN NC(=S)N1CCO[C@H](C(F)(F)F)C1 ZINC000575521966 388357858 /nfs/dbraw/zinc/35/78/58/388357858.db2.gz VABZIOCRLYTVRX-BYPYZUCNSA-N 0 0 214.212 0.493 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C[C@H]1CCCO1 ZINC000337795285 388359656 /nfs/dbraw/zinc/35/96/56/388359656.db2.gz VROAQYAGXDBLQV-IVZWLZJFSA-N 0 0 240.303 0.339 10 0 BCAERN CN(Cc1ccccc1)S(=O)(=O)CCCO ZINC000057534212 388362360 /nfs/dbraw/zinc/36/23/60/388362360.db2.gz WOCJZSVXZSEARF-UHFFFAOYSA-N 0 0 243.328 0.831 10 0 BCAERN CN(C[C@@H]1CCC[C@@H]1O)C(=O)N1CCOCC1 ZINC000305372782 388370214 /nfs/dbraw/zinc/37/02/14/388370214.db2.gz YCOWZMWTPKZEIV-QWRGUYRKSA-N 0 0 242.319 0.531 10 0 BCAERN CCOc1ccc(NN=C(C(C)=O)C(N)=O)cc1 ZINC000254865215 388383062 /nfs/dbraw/zinc/38/30/62/388383062.db2.gz ACSZNERKXRMGNL-UHFFFAOYSA-N 0 0 249.270 0.928 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)[C@H]1CSCN1 ZINC000237046522 388389013 /nfs/dbraw/zinc/38/90/13/388389013.db2.gz ONNSLZXPAJFSKJ-DJLDLDEBSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCOCC2)CC[C@@H]1O ZINC000164592070 388394375 /nfs/dbraw/zinc/39/43/75/388394375.db2.gz IKMHAQIERDZCNT-ZJUUUORDSA-N 0 0 228.292 0.141 10 0 BCAERN CSCC(=O)NC[C@@H](O)C(C)(C)C ZINC000336654702 388457152 /nfs/dbraw/zinc/45/71/52/388457152.db2.gz NVJPIFCSFVTSSD-SSDOTTSWSA-N 0 0 205.323 0.873 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CC[C@@H](C2CC2)C1 ZINC000336498547 388457367 /nfs/dbraw/zinc/45/73/67/388457367.db2.gz AGFYHQVFWRPTJW-NXEZZACHSA-N 0 0 222.288 0.381 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1CC(F)(F)C1 ZINC000337734109 388473708 /nfs/dbraw/zinc/47/37/08/388473708.db2.gz OOOFFKNZXXDPDY-XPUUQOCRSA-N 0 0 246.257 0.815 10 0 BCAERN CSC[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337784518 388474023 /nfs/dbraw/zinc/47/40/23/388474023.db2.gz OLWFTSWEXQIUNL-CIUDSAMLSA-N 0 0 244.360 0.769 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337796973 388474261 /nfs/dbraw/zinc/47/42/61/388474261.db2.gz WRHDYKUJAIDXIG-QEYWKRMJSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1CCC1 ZINC000337711126 388474413 /nfs/dbraw/zinc/47/44/13/388474413.db2.gz DVUUAQDVCGFEBL-IONNQARKSA-N 0 0 210.277 0.570 10 0 BCAERN CC(F)(F)CC(=O)NCC1CC(O)C1 ZINC000328469994 388415920 /nfs/dbraw/zinc/41/59/20/388415920.db2.gz KXXLQGMWVCSCPX-UHFFFAOYSA-N 0 0 207.220 0.919 10 0 BCAERN O=C(c1ncccc1O)N1C[C@@H](F)C[C@H]1CO ZINC000372495874 388421421 /nfs/dbraw/zinc/42/14/21/388421421.db2.gz NGRISRYFQFHTCE-YUMQZZPRSA-N 0 0 240.234 0.332 10 0 BCAERN CC[C@@H](COC)NC(=O)[C@]1(OC)CCOC1 ZINC000352979941 388540415 /nfs/dbraw/zinc/54/04/15/388540415.db2.gz BPRUEPUNZLHAKF-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@]1(C(=O)NC[C@@](C)(O)C(C)C)CCOC1 ZINC000356299573 388547887 /nfs/dbraw/zinc/54/78/87/388547887.db2.gz NBFFZBBULYPYLX-VXGBXAGGSA-N 0 0 245.319 0.315 10 0 BCAERN O=C(/C=C\c1cccnc1)N1CCO[C@H](CO)C1 ZINC000310560162 388485105 /nfs/dbraw/zinc/48/51/05/388485105.db2.gz RMPJPGMLWHPSAF-MVZIDQBPSA-N 0 0 248.282 0.315 10 0 BCAERN C[C@@H](NC(=O)c1ccc(=O)n(C)c1)C1CC1 ZINC000194400758 388489743 /nfs/dbraw/zinc/48/97/43/388489743.db2.gz VUSWZSINOQKZDC-MRVPVSSYSA-N 0 0 220.272 0.914 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CSC[C@@H]2C)CCOC1 ZINC000342339637 388498145 /nfs/dbraw/zinc/49/81/45/388498145.db2.gz FAYFGZPFDMQOIB-ATZCPNFKSA-N 0 0 245.344 0.660 10 0 BCAERN CC[C@H](CCO)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356321331 388549010 /nfs/dbraw/zinc/54/90/10/388549010.db2.gz UDYGRWKULHLPLZ-ZYHUDNBSSA-N 0 0 245.319 0.317 10 0 BCAERN CCS(=O)(=O)NC[C@@H]1CCO[C@@H]1C(C)C ZINC000343737945 388502318 /nfs/dbraw/zinc/50/23/18/388502318.db2.gz BKAJKMXBBVCYLB-VHSXEESVSA-N 0 0 235.349 0.987 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C2CC(F)(F)C2)C1 ZINC000345224505 388510785 /nfs/dbraw/zinc/51/07/85/388510785.db2.gz WQQYLEBERWHRIF-IUCAKERBSA-N 0 0 249.257 0.640 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC2(C)CC2)C1 ZINC000345338363 388511296 /nfs/dbraw/zinc/51/12/96/388511296.db2.gz YCXGQKGMNOPLGL-NXEZZACHSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC2CCC2)C1 ZINC000345501266 388514612 /nfs/dbraw/zinc/51/46/12/388514612.db2.gz CWQQITIYZXJLSH-QWRGUYRKSA-N 0 0 227.304 0.785 10 0 BCAERN COc1ncccc1CSC[C@@H](O)CO ZINC000087344690 388517786 /nfs/dbraw/zinc/51/77/86/388517786.db2.gz ISKZEDPYIFUBFP-VIFPVBQESA-N 0 0 229.301 0.677 10 0 BCAERN CO[C@H](C)CCNC(=O)[C@@]1(OC)CCOC1 ZINC000352574724 388535006 /nfs/dbraw/zinc/53/50/06/388535006.db2.gz BUGOCVLWJXAZAM-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN NNc1ccc2c3c1cccc3C(=O)N(N)C2=O ZINC000082307065 388587314 /nfs/dbraw/zinc/58/73/14/388587314.db2.gz NFZKMQDKEUNCMR-UHFFFAOYSA-N 0 0 242.238 0.595 10 0 BCAERN CCO[C@H]1C[C@@H]1C(=O)NCC1CC(O)C1 ZINC000530091946 388606984 /nfs/dbraw/zinc/60/69/84/388606984.db2.gz XXBTZHBFXLOIMX-QLEHZGMVSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H](c1nnnn1C)N1CCS[C@@H](C)C1 ZINC000189111150 388622313 /nfs/dbraw/zinc/62/23/13/388622313.db2.gz REOIVAGMXDVQMJ-YUMQZZPRSA-N 0 0 227.337 0.708 10 0 BCAERN O=C([O-])[C@H]1C[C@H](Cc2cccnc2)C[NH2+]1 ZINC000199483267 388622321 /nfs/dbraw/zinc/62/23/21/388622321.db2.gz BGIXKHYNFLDHDA-VHSXEESVSA-N 0 0 206.245 0.687 10 0 BCAERN CCOC[C@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000530192683 388625650 /nfs/dbraw/zinc/62/56/50/388625650.db2.gz FUGRDFPGLPWJRP-SNVBAGLBSA-N 0 0 239.275 0.589 10 0 BCAERN O=C(C1CCCC1)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403990746 388632056 /nfs/dbraw/zinc/63/20/56/388632056.db2.gz JEYUOQPYLAYKIM-VXGBXAGGSA-N 0 0 238.331 0.766 10 0 BCAERN O=C(C1CC=CC1)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403992202 388632275 /nfs/dbraw/zinc/63/22/75/388632275.db2.gz JQVUSKPUDXDWCU-VXGBXAGGSA-N 0 0 236.315 0.542 10 0 BCAERN O=C(c1ccco1)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000403992405 388632620 /nfs/dbraw/zinc/63/26/20/388632620.db2.gz FDWAMIZAAXZTAK-VHSXEESVSA-N 0 0 236.271 0.483 10 0 BCAERN COC[C@H]([NH3+])C(=O)N1C[C@@H](C)C[C@@H]1C ZINC000222572748 388640796 /nfs/dbraw/zinc/64/07/96/388640796.db2.gz OEDRSROJPSQRNN-CIUDSAMLSA-N 0 0 200.282 0.217 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)CSC)C1 ZINC000194648087 388737386 /nfs/dbraw/zinc/73/73/86/388737386.db2.gz MPYJGAZKONQCFI-VIFPVBQESA-N 0 0 216.350 0.950 10 0 BCAERN O=C1C[C@H](c2ccncc2Br)NN1 ZINC000575451302 388742358 /nfs/dbraw/zinc/74/23/58/388742358.db2.gz VIIILGFYMZDLRR-SSDOTTSWSA-N 0 0 242.076 0.910 10 0 BCAERN Cc1cncc(CSC[C@H](O)CO)c1 ZINC000227301212 388746836 /nfs/dbraw/zinc/74/68/36/388746836.db2.gz FTGVRQRBKAIHFF-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000248713652 388690989 /nfs/dbraw/zinc/69/09/89/388690989.db2.gz QXONJPPVRUCTIW-MXWKQRLJSA-N 0 0 244.335 0.822 10 0 BCAERN CO[C@@H]1CC(=O)CC[C@H](C)OC(=O)C[C@@H]1O ZINC000225452123 388699225 /nfs/dbraw/zinc/69/92/25/388699225.db2.gz RKWVKFFFOYCNSI-UJNFCWOMSA-N 0 0 230.260 0.437 10 0 BCAERN CSCCC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000193573492 388709398 /nfs/dbraw/zinc/70/93/98/388709398.db2.gz CTEYLCPULXLPMC-JTQLQIEISA-N 0 0 244.360 0.867 10 0 BCAERN CCNC(=O)CN(CC)C(=O)OC(C)C ZINC000127132019 388715909 /nfs/dbraw/zinc/71/59/09/388715909.db2.gz BKQQRFASZFUNDW-UHFFFAOYSA-N 0 0 216.281 0.989 10 0 BCAERN O[C@@H](c1cnsc1)[C@@H]1COCCN1 ZINC000575449491 388731279 /nfs/dbraw/zinc/73/12/79/388731279.db2.gz PBWVALTXEMOWLV-YUMQZZPRSA-N 0 0 200.263 0.165 10 0 BCAERN COc1n[nH]c(NC(=O)[C@@H]2CC[C@@H](C)O2)n1 ZINC000127826357 388731565 /nfs/dbraw/zinc/73/15/65/388731565.db2.gz LDNKTUBWAFUJMT-RITPCOANSA-N 0 0 226.236 0.319 10 0 BCAERN C[C@@H]1CN(C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511957 388792120 /nfs/dbraw/zinc/79/21/20/388792120.db2.gz VAAXJMVDZORJSC-SFYZADRCSA-N 0 0 212.249 0.006 10 0 BCAERN Nc1c(F)ncnc1SC1COC1 ZINC000575458925 388800924 /nfs/dbraw/zinc/80/09/24/388800924.db2.gz YJFUVEFIIIOZMP-UHFFFAOYSA-N 0 0 201.226 0.689 10 0 BCAERN C[C@H]1CCO[C@@H]1C(=O)NCC(C)(C)O ZINC000154878206 388801267 /nfs/dbraw/zinc/80/12/67/388801267.db2.gz YKTFATOPVJHGHJ-YUMQZZPRSA-N 0 0 201.266 0.299 10 0 BCAERN CCCC[C@H](COC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000128881483 388802196 /nfs/dbraw/zinc/80/21/96/388802196.db2.gz ZSFRGXHULMVWNT-VHSXEESVSA-N 0 0 242.319 0.444 10 0 BCAERN Fc1ccc(NC[C@H]2C[NH2+]CCO2)nc1 ZINC000227786724 388758206 /nfs/dbraw/zinc/75/82/06/388758206.db2.gz WBXPEOLUKGDVRD-SECBINFHSA-N 0 0 211.240 0.621 10 0 BCAERN CC[C@H](CCO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000228144690 388770895 /nfs/dbraw/zinc/77/08/95/388770895.db2.gz ICEITOVNEJEXAL-IVZWLZJFSA-N 0 0 215.293 0.689 10 0 BCAERN Cn1ncc(Br)c1CNC(N)N=O ZINC000575456047 388784985 /nfs/dbraw/zinc/78/49/85/388784985.db2.gz XEECEHFXNMQVCK-UHFFFAOYSA-N 0 0 248.084 0.186 10 0 BCAERN O=C1N[C@@H]2CCO[C@@H]2C(=O)N1Cc1ccccc1 ZINC000575462688 388826576 /nfs/dbraw/zinc/82/65/76/388826576.db2.gz OVAAEUHYZITJNO-MNOVXSKESA-N 0 0 246.266 0.896 10 0 BCAERN O=C1N[C@H]2CCO[C@@H]2C(=O)N1Cc1ccccc1 ZINC000575462690 388828596 /nfs/dbraw/zinc/82/85/96/388828596.db2.gz OVAAEUHYZITJNO-QWRGUYRKSA-N 0 0 246.266 0.896 10 0 BCAERN Cn1nnc(-c2nc(Br)no2)n1 ZINC000575464164 388831019 /nfs/dbraw/zinc/83/10/19/388831019.db2.gz SKIKOTRLGPJWPB-UHFFFAOYSA-N 0 0 231.013 0.023 10 0 BCAERN NC(=S)C[C@@H]1CCCCS1(=O)=O ZINC000575468668 388842371 /nfs/dbraw/zinc/84/23/71/388842371.db2.gz ZRIGPDPZNQPSOJ-LURJTMIESA-N 0 0 207.320 0.630 10 0 BCAERN CC(C)OC(=O)N1CC[C@](C)(C(N)=O)C1 ZINC000232682384 388855959 /nfs/dbraw/zinc/85/59/59/388855959.db2.gz QKHHSIKOXTXDRG-JTQLQIEISA-N 0 0 214.265 0.729 10 0 BCAERN CNC(=S)N1CC[C@@H](C)O[C@H](C)C1 ZINC000575500624 388990306 /nfs/dbraw/zinc/99/03/06/388990306.db2.gz VNMNVUYTOIXJHS-HTQZYQBOSA-N 0 0 202.323 0.990 10 0 BCAERN Nc1cc(N2C(=O)COCC2=O)ccc1Cl ZINC000041044248 132349294 /nfs/dbraw/zinc/34/92/94/132349294.db2.gz OGQZQUIQBYULPY-UHFFFAOYSA-N 0 0 240.646 0.812 10 0 BCAERN CCN(C)C(=O)N1CC[C@@H](CCO)C1 ZINC000123190299 169681580 /nfs/dbraw/zinc/68/15/80/169681580.db2.gz PNCDUCDLLXZOSP-VIFPVBQESA-N 0 0 200.282 0.762 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)OC(C)C ZINC000082476933 322824254 /nfs/dbraw/zinc/82/42/54/322824254.db2.gz HTBLXZXBVBWMNF-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN CN(C)c1nccc(NCC2CC(O)C2)n1 ZINC000084448822 322836007 /nfs/dbraw/zinc/83/60/07/322836007.db2.gz IJESTVMYCOINRA-UHFFFAOYSA-N 0 0 222.292 0.725 10 0 BCAERN CN1CCN(c2nc(N)c3cccnc3n2)CC1 ZINC000019770035 132212329 /nfs/dbraw/zinc/21/23/29/132212329.db2.gz SCAXBIDDGJQSQT-UHFFFAOYSA-N 0 0 244.302 0.359 10 0 BCAERN C[C@@H](C(N)=O)N1CCCc2c(N)cccc21 ZINC000058006354 132237274 /nfs/dbraw/zinc/23/72/74/132237274.db2.gz MQHOMYODZZFRAN-QMMMGPOBSA-N 0 0 219.288 0.895 10 0 BCAERN CC(=O)N1CCN(c2nccnc2N(C)C)CC1 ZINC000064543067 132242069 /nfs/dbraw/zinc/24/20/69/132242069.db2.gz JSTUWQKGWDSMAQ-UHFFFAOYSA-N 0 0 249.318 0.211 10 0 BCAERN C[C@@H]1CCN(c2nccc(N(C)C)n2)C[C@H]1O ZINC000301948280 132258942 /nfs/dbraw/zinc/25/89/42/132258942.db2.gz BHOWXMSIYIFOJE-NXEZZACHSA-N 0 0 236.319 0.750 10 0 BCAERN C[C@@H]1CCCCN1c1nccc2n[nH]c(=O)n21 ZINC000057346078 132301088 /nfs/dbraw/zinc/30/10/88/132301088.db2.gz HHMBVAFIPULQGQ-MRVPVSSYSA-N 0 0 233.275 0.796 10 0 BCAERN O=c1[nH]cnc2nc(N3CCSCC3)ncc12 ZINC000073667230 132303231 /nfs/dbraw/zinc/30/32/31/132303231.db2.gz JFBBVSMSOMTAGY-UHFFFAOYSA-N 0 0 249.299 0.679 10 0 BCAERN CCCc1nc(N)nc(N2CCOCC2)n1 ZINC000033902145 132312355 /nfs/dbraw/zinc/31/23/55/132312355.db2.gz GOIPIEMTOZZMNH-UHFFFAOYSA-N 0 0 223.280 0.243 10 0 BCAERN C[C@H]1CN(c2ncccc2C(N)=S)CCO1 ZINC000019432301 132324892 /nfs/dbraw/zinc/32/48/92/132324892.db2.gz VCAVZOXEBYQEIM-QMMMGPOBSA-N 0 0 237.328 0.941 10 0 BCAERN NC(=S)c1cccnc1N1CCOCC1 ZINC000019514977 132325987 /nfs/dbraw/zinc/32/59/87/132325987.db2.gz LCRLSTMXYOCMFT-UHFFFAOYSA-N 0 0 223.301 0.552 10 0 BCAERN CN(C)C(=O)c1cc(N2CCC(=O)CC2)ccn1 ZINC000035122003 132337587 /nfs/dbraw/zinc/33/75/87/132337587.db2.gz XOBDTGDISIWFRC-UHFFFAOYSA-N 0 0 247.298 0.953 10 0 BCAERN Nc1cc2c(cc1N1CCOCC1)nc[nH]c2=O ZINC000035081873 132337657 /nfs/dbraw/zinc/33/76/57/132337657.db2.gz BXYBJNFIKMKEOD-UHFFFAOYSA-N 0 0 246.270 0.342 10 0 BCAERN NC(=O)c1ccc(N2CCSCC2)c(N)c1 ZINC000035330586 132338146 /nfs/dbraw/zinc/33/81/46/132338146.db2.gz NYLDEMYFMWKMCY-UHFFFAOYSA-N 0 0 237.328 0.921 10 0 BCAERN Nc1cc2c(cc1N1CCC[C@@H](O)C1)NC(=O)C2 ZINC000035612214 132338534 /nfs/dbraw/zinc/33/85/34/132338534.db2.gz BRKMANQNFZDQOV-SECBINFHSA-N 0 0 247.298 0.725 10 0 BCAERN C[C@H](CN1c2cc(N)ccc2OCC1=O)C(N)=O ZINC000035453656 132338613 /nfs/dbraw/zinc/33/86/13/132338613.db2.gz BHARPRQSEOPTCB-SSDOTTSWSA-N 0 0 249.270 0.116 10 0 BCAERN Nc1ccc(N2CCS(=O)(=O)CC2)c(F)c1 ZINC000036161264 132340241 /nfs/dbraw/zinc/34/02/41/132340241.db2.gz APZKTCRFLWEDMX-UHFFFAOYSA-N 0 0 244.291 0.643 10 0 BCAERN CC(=O)N1CCN(c2ncc(N)cc2C)CC1 ZINC000036241589 132341180 /nfs/dbraw/zinc/34/11/80/132341180.db2.gz PBSHBBOVEMAMKN-UHFFFAOYSA-N 0 0 234.303 0.641 10 0 BCAERN COc1nc(N2CCO[C@H](C)C2)ccc1N ZINC000037066354 132343342 /nfs/dbraw/zinc/34/33/42/132343342.db2.gz SUGYNDMWBMZRAN-MRVPVSSYSA-N 0 0 223.276 0.898 10 0 BCAERN CC(=O)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000037839438 132345660 /nfs/dbraw/zinc/34/56/60/132345660.db2.gz BVFSVNYPPQQUBP-UHFFFAOYSA-N 0 0 248.286 0.104 10 0 BCAERN Nc1cc(F)ccc1N1C(=O)COCC1=O ZINC000041044245 132349184 /nfs/dbraw/zinc/34/91/84/132349184.db2.gz IEGGQDVWDRBUIC-UHFFFAOYSA-N 0 0 224.191 0.298 10 0 BCAERN NC(=O)c1cc(N)ccc1N1CCC(CO)CC1 ZINC000041079583 132349613 /nfs/dbraw/zinc/34/96/13/132349613.db2.gz JJSOLSSECVCMCS-UHFFFAOYSA-N 0 0 249.314 0.576 10 0 BCAERN NC(=O)CN1CCCc2cccc(N)c21 ZINC000042138133 132350940 /nfs/dbraw/zinc/35/09/40/132350940.db2.gz YORBYLBIIANWTE-UHFFFAOYSA-N 0 0 205.261 0.507 10 0 BCAERN NC(=O)[C@H]1CCCCN1c1ccc(N)nc1 ZINC000042406009 132351138 /nfs/dbraw/zinc/35/11/38/132351138.db2.gz BWZIQFHSOHUTTB-SECBINFHSA-N 0 0 220.276 0.508 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)CN1c1ncc(N)cn1 ZINC000042427794 132352033 /nfs/dbraw/zinc/35/20/33/132352033.db2.gz QSSNRHMZFHXZID-YUMQZZPRSA-N 0 0 235.291 0.149 10 0 BCAERN Nc1ccc(N2CCS(=O)CC2)nc1 ZINC000049692540 132356555 /nfs/dbraw/zinc/35/65/55/132356555.db2.gz WORGSNXGKIHYOE-UHFFFAOYSA-N 0 0 211.290 0.233 10 0 BCAERN O=C1CN(c2ccc(F)c(Cl)c2)CC(=O)N1 ZINC000049831097 132358409 /nfs/dbraw/zinc/35/84/09/132358409.db2.gz VVNQWGHPSRTXRQ-UHFFFAOYSA-N 0 0 242.637 0.942 10 0 BCAERN CNc1cc(COC)nc(N2CCOCC2)n1 ZINC000051697425 132361533 /nfs/dbraw/zinc/36/15/33/132361533.db2.gz HFGTYEDTAKOEAQ-UHFFFAOYSA-N 0 0 238.291 0.501 10 0 BCAERN Cc1cc(N)cnc1N1CCC[C@H](O)C1 ZINC000052812682 132362333 /nfs/dbraw/zinc/36/23/33/132362333.db2.gz INPKPVGEZHQKRE-JTQLQIEISA-N 0 0 207.277 0.933 10 0 BCAERN Nc1ccc2c(c1)CNC(=O)N2CCCO ZINC000057219164 132365682 /nfs/dbraw/zinc/36/56/82/132365682.db2.gz FCMOTXZAWPKYKO-UHFFFAOYSA-N 0 0 221.260 0.681 10 0 BCAERN CNC(=O)CN1C(=O)CNc2ccccc21 ZINC000057927454 132366995 /nfs/dbraw/zinc/36/69/95/132366995.db2.gz AXTDHKYGIKRQRR-UHFFFAOYSA-N 0 0 219.244 0.191 10 0 BCAERN Nc1c(Cl)ncnc1N1CCC(CO)CC1 ZINC000062362544 132387698 /nfs/dbraw/zinc/38/76/98/132387698.db2.gz BFJDFIVWHYWVCU-UHFFFAOYSA-N 0 0 242.710 0.921 10 0 BCAERN CN1CCN(c2nncc3ccoc32)CC1 ZINC000065517438 132389895 /nfs/dbraw/zinc/38/98/95/132389895.db2.gz QSNXHXUUWKCASH-UHFFFAOYSA-N 0 0 218.260 0.975 10 0 BCAERN O=C1CNCCN1c1cccc(F)c1F ZINC000070937173 132391118 /nfs/dbraw/zinc/39/11/18/132391118.db2.gz CONITEVDRMFOME-UHFFFAOYSA-N 0 0 212.199 0.901 10 0 BCAERN CN1CCN(c2ccccc2N)CC1=O ZINC000082774490 132416593 /nfs/dbraw/zinc/41/65/93/132416593.db2.gz ACWOYPXDDGCTDT-UHFFFAOYSA-N 0 0 205.261 0.547 10 0 BCAERN O[C@@H]1CCCOC12CCN(c1ncccn1)CC2 ZINC000095378360 132429549 /nfs/dbraw/zinc/42/95/49/132429549.db2.gz HXSSDZAKAFRBPG-LLVKDONJSA-N 0 0 249.314 0.987 10 0 BCAERN O=C([C@H]1CCSC1)N1CC[C@@H](CCO)C1 ZINC000162949703 133538629 /nfs/dbraw/zinc/53/86/29/133538629.db2.gz USHRHJNQBJTMGG-UWVGGRQHSA-N 0 0 229.345 0.970 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC2(CO)CCCC2)O1 ZINC000088141894 133551631 /nfs/dbraw/zinc/55/16/31/133551631.db2.gz XEGYGVMFSPUWLK-NXEZZACHSA-N 0 0 227.304 0.975 10 0 BCAERN O=C(c1cncc(F)c1)N1C[C@@H](F)C[C@H]1CO ZINC000334200392 133584020 /nfs/dbraw/zinc/58/40/20/133584020.db2.gz OCYWUWIIIJTNOV-UWVGGRQHSA-N 0 0 242.225 0.766 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)CC2(O)CCCC2)C1 ZINC000335096860 133764012 /nfs/dbraw/zinc/76/40/12/133764012.db2.gz IMQCNNNQFMGXHT-GHMZBOCLSA-N 0 0 241.331 0.911 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@H](C)[C@@H]1C ZINC000167410756 133970241 /nfs/dbraw/zinc/97/02/41/133970241.db2.gz PEKXLTWRPUCTAL-LPEHRKFASA-N 0 0 215.293 0.905 10 0 BCAERN Cc1noc(CN2C[C@@H](F)C[C@H]2CO)n1 ZINC000351629742 133977208 /nfs/dbraw/zinc/97/72/08/133977208.db2.gz PYZQDIMILJDYSU-YUMQZZPRSA-N 0 0 215.228 0.283 10 0 BCAERN O=C(N1CCC[C@@H]1CF)[C@]1(O)CCSC1 ZINC000335977084 134031674 /nfs/dbraw/zinc/03/16/74/134031674.db2.gz MOIZFUQNEYIGGX-SCZZXKLOSA-N 0 0 233.308 0.815 10 0 BCAERN COC1CN(S(=O)(=O)[C@@H](C)C(F)(F)F)C1 ZINC000336008573 134049654 /nfs/dbraw/zinc/04/96/54/134049654.db2.gz RIHIBJDCNIJZBN-YFKPBYRVSA-N 0 0 247.238 0.598 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@H](COC)C1 ZINC000172624745 134266478 /nfs/dbraw/zinc/26/64/78/134266478.db2.gz NIONBZBOCMIDGH-ZJUUUORDSA-N 0 0 231.292 0.143 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172745311 134269376 /nfs/dbraw/zinc/26/93/76/134269376.db2.gz DGJATYMOIJHMKI-WOPDTQHZSA-N 0 0 238.331 0.576 10 0 BCAERN CC[C@H](O)CN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173760483 134274908 /nfs/dbraw/zinc/27/49/08/134274908.db2.gz NAXAWQRVJWGKKZ-UWVGGRQHSA-N 0 0 240.307 0.257 10 0 BCAERN CCCCCNC(=O)CSC[C@H](O)CO ZINC000177410586 134297802 /nfs/dbraw/zinc/29/78/02/134297802.db2.gz JDFIAWYLEYMIOR-SECBINFHSA-N 0 0 235.349 0.379 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCO[C@H](C)C2)O1 ZINC000177966890 134301997 /nfs/dbraw/zinc/30/19/97/134301997.db2.gz AUYJSCQNENWJDT-OPRDCNLKSA-N 0 0 213.277 0.801 10 0 BCAERN CNC(=O)[C@H](NC(=O)Cc1cccnc1)C(C)C ZINC000178690532 134312783 /nfs/dbraw/zinc/31/27/83/134312783.db2.gz ZEKUFNLMGDBBFM-GFCCVEGCSA-N 0 0 249.314 0.511 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000221962802 134326849 /nfs/dbraw/zinc/32/68/49/134326849.db2.gz LWSOQIQNAKMLRM-VGMNWLOBSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1cccc(OCC(=O)N2CCOCC2)n1 ZINC000181790191 134339415 /nfs/dbraw/zinc/33/94/15/134339415.db2.gz PQZOLUWQGWJBFX-UHFFFAOYSA-N 0 0 236.271 0.628 10 0 BCAERN Cc1cccc(OCc2nc(N)nc(N)n2)n1 ZINC000181794199 134339421 /nfs/dbraw/zinc/33/94/21/134339421.db2.gz VEDJUHCJNRHKHH-UHFFFAOYSA-N 0 0 232.247 0.318 10 0 BCAERN CCO[C@H]1C[C@@H](NC(N)=O)C12CCOCC2 ZINC000184707700 134368601 /nfs/dbraw/zinc/36/86/01/134368601.db2.gz HYHKZHLOXWQGBU-BDAKNGLRSA-N 0 0 228.292 0.629 10 0 BCAERN CC(=O)CCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000184718424 134369009 /nfs/dbraw/zinc/36/90/09/134369009.db2.gz FTKMBDDAMHNZEL-LLVKDONJSA-N 0 0 242.319 0.193 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccncc1Cl ZINC000185165040 134372226 /nfs/dbraw/zinc/37/22/26/134372226.db2.gz MGRNMRKMDGBINC-NXEZZACHSA-N 0 0 242.706 0.663 10 0 BCAERN CCCCCC(=O)N1CC(NC(=O)COC)C1 ZINC000185213225 134374919 /nfs/dbraw/zinc/37/49/19/134374919.db2.gz NLIBYCFCGWATPY-UHFFFAOYSA-N 0 0 242.319 0.540 10 0 BCAERN Cc1nsc(NC[C@H]2CN(C)CCO2)n1 ZINC000085485886 134381707 /nfs/dbraw/zinc/38/17/07/134381707.db2.gz RJLFPGWXJXNWFX-QMMMGPOBSA-N 0 0 228.321 0.589 10 0 BCAERN CCC[C@H](NC(=O)[C@@]1(C)CCC[NH2+]C1)C(=O)[O-] ZINC000062858694 134451164 /nfs/dbraw/zinc/45/11/64/134451164.db2.gz LCBVXMHUHOIZAX-CABZTGNLSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCCCOCCO ZINC000230171560 134486579 /nfs/dbraw/zinc/48/65/79/134486579.db2.gz SYZZEEBIHHJMND-WDEREUQCSA-N 0 0 229.320 0.938 10 0 BCAERN COC[C@H](O)CCNC(=O)[C@@H]1CCC[C@@H]1C ZINC000230176073 134487133 /nfs/dbraw/zinc/48/71/33/134487133.db2.gz KFSOSEWMJVNOGA-HBNTYKKESA-N 0 0 229.320 0.936 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188942674 134540615 /nfs/dbraw/zinc/54/06/15/134540615.db2.gz CWNOPABOQVHKAM-VGMNWLOBSA-N 0 0 210.277 0.379 10 0 BCAERN C[C@@H](CC(F)(F)F)NC(=O)[C@H]1CNC(=O)C1 ZINC000231753214 134544352 /nfs/dbraw/zinc/54/43/52/134544352.db2.gz ZTNFZDWMNWZGQI-NTSWFWBYSA-N 0 0 238.209 0.580 10 0 BCAERN O=C(N1CCOCC1)N1CCC(CO)CC1 ZINC000085963312 134560167 /nfs/dbraw/zinc/56/01/67/134560167.db2.gz ANUFYLZDZHFSER-UHFFFAOYSA-N 0 0 228.292 0.143 10 0 BCAERN CCN(C)C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000085967676 134560626 /nfs/dbraw/zinc/56/06/26/134560626.db2.gz XSDWRXDYYJGKJK-BDAKNGLRSA-N 0 0 200.282 0.951 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CCCO[C@H]1C ZINC000190399908 134561186 /nfs/dbraw/zinc/56/11/86/134561186.db2.gz HXIOWIJPYLTLHE-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN COCC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000130870455 134624118 /nfs/dbraw/zinc/62/41/18/134624118.db2.gz JTNSDIISUCYYNH-RKDXNWHRSA-N 0 0 201.266 0.443 10 0 BCAERN COCC(=O)N1CCC[C@H]1CCCO ZINC000052760486 134710146 /nfs/dbraw/zinc/71/01/46/134710146.db2.gz KBNZBRXGVWGNEX-VIFPVBQESA-N 0 0 201.266 0.396 10 0 BCAERN CCOC(=O)Cc1nnc(COC)o1 ZINC000407986233 134806727 /nfs/dbraw/zinc/80/67/27/134806727.db2.gz XTWNYWMPZBHLJV-UHFFFAOYSA-N 0 0 200.194 0.322 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccoc1Cl ZINC000236041570 134819191 /nfs/dbraw/zinc/81/91/91/134819191.db2.gz PKVVARCXAJIMNB-ZETCQYMHSA-N 0 0 242.662 0.941 10 0 BCAERN COCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000243321804 134851188 /nfs/dbraw/zinc/85/11/88/134851188.db2.gz LNSKZYATLSAGJJ-IUCAKERBSA-N 0 0 201.266 0.659 10 0 BCAERN CCOCCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178726965 134908323 /nfs/dbraw/zinc/90/83/23/134908323.db2.gz UPGPGFSJBRYPPS-SNVBAGLBSA-N 0 0 230.308 0.300 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCCOCCO ZINC000230169871 135019433 /nfs/dbraw/zinc/01/94/33/135019433.db2.gz KIQUOODVKLGPQR-NXEZZACHSA-N 0 0 215.293 0.548 10 0 BCAERN C[C@H](O)CN(C(=O)[C@@H]1CC[C@H](C)O1)[C@@H](C)CO ZINC000248875904 135024669 /nfs/dbraw/zinc/02/46/69/135024669.db2.gz CKYLIEJXPWZOBR-NAKRPEOUSA-N 0 0 245.319 0.144 10 0 BCAERN CC(C)[C@@H]1C[C@@H]1C(=O)NC[C@H]1CN(C)CCO1 ZINC000249278770 135027043 /nfs/dbraw/zinc/02/70/43/135027043.db2.gz FJBZFIXYCQYIDM-SRVKXCTJSA-N 0 0 240.347 0.725 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCOC1)[C@H]1CCCO1 ZINC000249809038 135046734 /nfs/dbraw/zinc/04/67/34/135046734.db2.gz GZZCPIRTJANOBQ-LPEHRKFASA-N 0 0 213.277 0.707 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)NC[C@H]1CN(C)CCO1 ZINC000250569363 135053617 /nfs/dbraw/zinc/05/36/17/135053617.db2.gz WFVYBYULDMULME-UTLUCORTSA-N 0 0 212.293 0.089 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)NCC1CC1 ZINC000077370773 135063213 /nfs/dbraw/zinc/06/32/13/135063213.db2.gz JGYPKEPWXCPOCZ-UWVGGRQHSA-N 0 0 226.320 0.622 10 0 BCAERN CCOC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086658950 135091968 /nfs/dbraw/zinc/09/19/68/135091968.db2.gz CERNGIVQDMRXQS-RQJHMYQMSA-N 0 0 208.279 0.024 10 0 BCAERN OC[C@@H](O)CSCC[C@@H]1CCCO1 ZINC000086660273 135092693 /nfs/dbraw/zinc/09/26/93/135092693.db2.gz FZULNRAMMVTPFV-BDAKNGLRSA-N 0 0 206.307 0.642 10 0 BCAERN OC[C@H](O)CSC[C@@H]1CCCCO1 ZINC000086660282 135092824 /nfs/dbraw/zinc/09/28/24/135092824.db2.gz YPHHIRBGKQDAAE-IUCAKERBSA-N 0 0 206.307 0.642 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660228 135092949 /nfs/dbraw/zinc/09/29/49/135092949.db2.gz AVBSDBLIPOUXSC-RKDXNWHRSA-N 0 0 249.376 0.766 10 0 BCAERN Cc1cc(C(=O)CSC[C@H](O)CO)c(C)[nH]1 ZINC000086661009 135093235 /nfs/dbraw/zinc/09/32/35/135093235.db2.gz ZGBYFXNMMRUIBN-SECBINFHSA-N 0 0 243.328 0.901 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)CCS1 ZINC000261532744 135163115 /nfs/dbraw/zinc/16/31/15/135163115.db2.gz DRGITIJROSMRQE-QMMMGPOBSA-N 0 0 242.348 0.856 10 0 BCAERN C[C@@H]1CC[C@@H](C)N1Cc1noc(CN)n1 ZINC000261539486 135177598 /nfs/dbraw/zinc/17/75/98/135177598.db2.gz COGAXQJTEJXQNE-HTQZYQBOSA-N 0 0 210.281 0.901 10 0 BCAERN CCCCOCC[N@@H+]1C[C@@H](OC)C[C@H]1CO ZINC000344654740 135182834 /nfs/dbraw/zinc/18/28/34/135182834.db2.gz JZCWAPNJWZOJNC-RYUDHWBXSA-N 0 0 231.336 0.885 10 0 BCAERN F[C@@H]1CN[C@@H](c2nc(-c3cnccn3)no2)C1 ZINC000261666840 135248263 /nfs/dbraw/zinc/24/82/63/135248263.db2.gz GLKPATWAEQBARW-NKWVEPMBSA-N 0 0 235.222 0.899 10 0 BCAERN C[C@H](CO)NC(=O)NCC1C[C@H](C)O[C@@H](C)C1 ZINC000342228347 135253857 /nfs/dbraw/zinc/25/38/57/135253857.db2.gz YDEFMCNMHVDCRV-UTLUCORTSA-N 0 0 244.335 0.870 10 0 BCAERN Cc1cc(NC(=O)[C@H]2NCCO[C@@H]2C)n(C)n1 ZINC000261867406 135258517 /nfs/dbraw/zinc/25/85/17/135258517.db2.gz CTUAJUYPGCQFCV-SCZZXKLOSA-N 0 0 238.291 0.044 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261881428 135260220 /nfs/dbraw/zinc/26/02/20/135260220.db2.gz FJRWCVPVIVIOJF-AEJSXWLSSA-N 0 0 212.293 0.232 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1CCC1 ZINC000261900698 135262089 /nfs/dbraw/zinc/26/20/89/135262089.db2.gz HROJAVIXTNMRJM-SCZZXKLOSA-N 0 0 212.293 0.280 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)C1CCCC1 ZINC000261955731 135266044 /nfs/dbraw/zinc/26/60/44/135266044.db2.gz OWZYFKFHPLWIRH-KOLCDFICSA-N 0 0 226.320 0.764 10 0 BCAERN C[C@@H](NC(=O)[C@H]1NCCO[C@@H]1C)[C@@H]1CCCO1 ZINC000262001483 135271289 /nfs/dbraw/zinc/27/12/89/135271289.db2.gz UOJXFTAWNHNJSY-ZNSHCXBVSA-N 0 0 242.319 0.047 10 0 BCAERN C[C@H]1C[C@H]1CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000262052709 135272894 /nfs/dbraw/zinc/27/28/94/135272894.db2.gz ZVGWSAHYRXVYPC-JXUBOQSCSA-N 0 0 212.293 0.136 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262035107 135275118 /nfs/dbraw/zinc/27/51/18/135275118.db2.gz XXSGZSOGSBIWCC-HLTSFMKQSA-N 0 0 200.282 0.278 10 0 BCAERN CCN(CC)C(=O)[C@H]1NCCO[C@@H]1C ZINC000262052611 135276042 /nfs/dbraw/zinc/27/60/42/135276042.db2.gz ZSVHBGDDCKOAKA-BDAKNGLRSA-N 0 0 200.282 0.232 10 0 BCAERN COC1CCN(C(=O)[C@H]2NCCO[C@@H]2C)CC1 ZINC000262051195 135276256 /nfs/dbraw/zinc/27/62/56/135276256.db2.gz ZOYMBISWUFTYJL-KOLCDFICSA-N 0 0 242.319 0.001 10 0 BCAERN NCc1nc(CN2CCOc3ccccc32)no1 ZINC000262095159 135278880 /nfs/dbraw/zinc/27/88/80/135278880.db2.gz LSCRJQAPZKQVGX-UHFFFAOYSA-N 0 0 246.270 0.927 10 0 BCAERN CCN(CC1CC1)C(=O)[C@H]1NCCO[C@@H]1C ZINC000262156499 135283299 /nfs/dbraw/zinc/28/32/99/135283299.db2.gz ICGXLTUQKBCHLO-KOLCDFICSA-N 0 0 226.320 0.622 10 0 BCAERN NCc1nc(CN(CCO)c2ccccc2)no1 ZINC000262240297 135287554 /nfs/dbraw/zinc/28/75/54/135287554.db2.gz PBONGVWHDPWEQR-UHFFFAOYSA-N 0 0 248.286 0.527 10 0 BCAERN Cc1c(NC(=O)[C@H]2NCCO[C@@H]2C)cnn1C ZINC000262274609 135288778 /nfs/dbraw/zinc/28/87/78/135288778.db2.gz NIKKYOQTUBLLTH-SCZZXKLOSA-N 0 0 238.291 0.044 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)C[C@H]1C ZINC000262299244 135291585 /nfs/dbraw/zinc/29/15/85/135291585.db2.gz PKYOQNDVAUSEFY-YTWAJWBKSA-N 0 0 226.320 0.478 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCC1CC1 ZINC000262328905 135292803 /nfs/dbraw/zinc/29/28/03/135292803.db2.gz SAPGGZRPGIZKCT-SCZZXKLOSA-N 0 0 212.293 0.280 10 0 BCAERN O=C([C@@H]1CC(F)(F)CN1)N1CCCOCC1 ZINC000262693786 135313894 /nfs/dbraw/zinc/31/38/94/135313894.db2.gz ATXSYKMEPKWTPD-QMMMGPOBSA-N 0 0 234.246 0.233 10 0 BCAERN O=C(NC[C@@H]1CCCCO1)[C@H]1CC(F)(F)CN1 ZINC000262727325 135315341 /nfs/dbraw/zinc/31/53/41/135315341.db2.gz BEVCNCFIXFCUGA-DTWKUNHWSA-N 0 0 248.273 0.669 10 0 BCAERN CCCC(=O)NC1CC([N@H+](CC)CC(=O)[O-])C1 ZINC000262735699 135316378 /nfs/dbraw/zinc/31/63/78/135316378.db2.gz VMCICOUAHKAWMM-UHFFFAOYSA-N 0 0 242.319 0.840 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CC(F)(F)CN2)CCCO1 ZINC000263219927 135340454 /nfs/dbraw/zinc/34/04/54/135340454.db2.gz LRXJHDZRCPUMLK-BDAKNGLRSA-N 0 0 248.273 0.621 10 0 BCAERN O=C(Nc1ccc(O)cc1F)[C@H]1CNC(=O)C1 ZINC000334374430 135377123 /nfs/dbraw/zinc/37/71/23/135377123.db2.gz CUBMOVJPSISPCF-ZCFIWIBFSA-N 0 0 238.218 0.606 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](C)[C@@H]2CO)O1 ZINC000299898365 135381145 /nfs/dbraw/zinc/38/11/45/135381145.db2.gz YCJGJJNTTUQNTM-ZRUFSTJUSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](CN2CCO[C@H](CO)C2)O1 ZINC000299996404 135383675 /nfs/dbraw/zinc/38/36/75/135383675.db2.gz RGZFZXIUAVXQGK-MXWKQRLJSA-N 0 0 215.293 0.247 10 0 BCAERN CCS(=O)(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077208232 135392341 /nfs/dbraw/zinc/39/23/41/135392341.db2.gz GJWBEMVEBYXHRB-IUCAKERBSA-N 0 0 221.322 0.477 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccncc1 ZINC000334284399 135398947 /nfs/dbraw/zinc/39/89/47/135398947.db2.gz FXNWSSNELKZDNP-SCZZXKLOSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)NC1CCC1 ZINC000334390919 135399726 /nfs/dbraw/zinc/39/97/26/135399726.db2.gz ULFMIKHVQIIKRE-APPZFPTMSA-N 0 0 225.292 0.505 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)C(F)(F)F)CCOC1 ZINC000346005523 135473697 /nfs/dbraw/zinc/47/36/97/135473697.db2.gz YTOCWRODQJXIIF-SVRRBLITSA-N 0 0 241.209 0.859 10 0 BCAERN CCOC(=O)c1ccc2c(c1)O[C@H](O)C(=O)N2 ZINC000021989463 135557751 /nfs/dbraw/zinc/55/77/51/135557751.db2.gz YYXGMONRRFDKKZ-NSHDSACASA-N 0 0 237.211 0.513 10 0 BCAERN C[C@@H]1CCCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000096578365 135626757 /nfs/dbraw/zinc/62/67/57/135626757.db2.gz FYQSSLXLSCPITM-ZJUUUORDSA-N 0 0 224.304 0.914 10 0 BCAERN Cn1ccnc1[C@H]1NC(=O)[C@H]2CCCCN21 ZINC000334838432 135819433 /nfs/dbraw/zinc/81/94/33/135819433.db2.gz FIFZLCLRWJQZJB-SCZZXKLOSA-N 0 0 220.276 0.403 10 0 BCAERN Cn1ccnc1[C@@H]1NC(=O)[C@@H]2CCCCN12 ZINC000334838434 135819452 /nfs/dbraw/zinc/81/94/52/135819452.db2.gz FIFZLCLRWJQZJB-WCBMZHEXSA-N 0 0 220.276 0.403 10 0 BCAERN O=C(N1C[C@@H](F)C[C@H]1CO)N1CCSCC1 ZINC000335311741 136029865 /nfs/dbraw/zinc/02/98/65/136029865.db2.gz DUMPCHRVTAGZIT-IUCAKERBSA-N 0 0 248.323 0.560 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N(C)C1CC(O)C1 ZINC000335331922 136054351 /nfs/dbraw/zinc/05/43/51/136054351.db2.gz MUNHTHCWCGHQSV-WOOKNIGNSA-N 0 0 228.292 0.329 10 0 BCAERN Cn1ccc(C(=O)N2C[C@H](F)C[C@H]2CO)c1 ZINC000335334603 136055019 /nfs/dbraw/zinc/05/50/19/136055019.db2.gz ONOWSYGGVOZVJW-ZJUUUORDSA-N 0 0 226.251 0.570 10 0 BCAERN CCn1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1 ZINC000335335865 136055800 /nfs/dbraw/zinc/05/58/00/136055800.db2.gz PBWGBECPXMKORW-UWVGGRQHSA-N 0 0 241.266 0.448 10 0 BCAERN CCCS(=O)(=O)N1CC[C@@](O)(C2CC2)C1 ZINC000335336409 136056011 /nfs/dbraw/zinc/05/60/11/136056011.db2.gz IRGZEHWBMHXVEQ-JTQLQIEISA-N 0 0 233.333 0.573 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)C1(C)CCCC1 ZINC000335336741 136056146 /nfs/dbraw/zinc/05/61/46/136056146.db2.gz NGJUNMRONIHKAK-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN O=C(Cc1ccoc1)N1C[C@H](F)C[C@@H]1CO ZINC000335401704 136094493 /nfs/dbraw/zinc/09/44/93/136094493.db2.gz RTFHGUIUTAJOSH-NXEZZACHSA-N 0 0 227.235 0.753 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCSCC1 ZINC000110360491 397813236 /nfs/dbraw/zinc/81/32/36/397813236.db2.gz GZYPFWMIYMPXKE-QMMMGPOBSA-N 0 0 228.317 0.088 10 0 BCAERN CC[C@H](SC[C@H](O)CO)C(=O)OC ZINC000177433665 397793992 /nfs/dbraw/zinc/79/39/92/397793992.db2.gz DKMXCEQAMFEFLV-RQJHMYQMSA-N 0 0 208.279 0.024 10 0 BCAERN CCN(CC(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000110351573 397812223 /nfs/dbraw/zinc/81/22/23/397812223.db2.gz NEVXZCSSRHHHGC-SECBINFHSA-N 0 0 212.293 0.627 10 0 BCAERN C[C@]1(c2cccc(O)c2)NNC(=O)CO1 ZINC000098084845 397812781 /nfs/dbraw/zinc/81/27/81/397812781.db2.gz TUITUIWAVUZKLG-JTQLQIEISA-N 0 0 208.217 0.216 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@@H](O)C(F)(F)F ZINC000186089962 397876477 /nfs/dbraw/zinc/87/64/77/397876477.db2.gz RAVCLVRSQCQWDM-NKWVEPMBSA-N 0 0 243.225 0.651 10 0 BCAERN C[C@@H]1C[C@H](C)[C@H](C)[N@H+](C[C@H](O)C(=O)[O-])C1 ZINC000306868723 397927419 /nfs/dbraw/zinc/92/74/19/397927419.db2.gz QXPJERPNSANZSK-KATARQTJSA-N 0 0 215.293 0.798 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NC[C@H](C)SC ZINC000157944242 397937914 /nfs/dbraw/zinc/93/79/14/397937914.db2.gz YOOPEDLTFABPIZ-YUMQZZPRSA-N 0 0 204.339 0.982 10 0 BCAERN O=C1NC(=O)[C@@]2(CC(=O)c3ccccc32)N1 ZINC000196052439 397948521 /nfs/dbraw/zinc/94/85/21/397948521.db2.gz BCORIAMJYXYJLN-NSHDSACASA-N 0 0 216.196 0.308 10 0 BCAERN CC[C@@H](Nc1ncnc2c1ncn2C)C(N)=O ZINC000643172342 397950021 /nfs/dbraw/zinc/95/00/21/397950021.db2.gz HMZSXAOAVBBBAF-ZCFIWIBFSA-N 0 0 234.263 0.039 10 0 BCAERN Cn1c2ccccc2n2nc(C(N)=O)cc2c1=O ZINC000065292276 397962594 /nfs/dbraw/zinc/96/25/94/397962594.db2.gz HDBIMCMMYZXZDB-UHFFFAOYSA-N 0 0 242.238 0.285 10 0 BCAERN CC[C@@H](NC(=O)N1CCCCCC1)C(N)=O ZINC000382216746 397922576 /nfs/dbraw/zinc/92/25/76/397922576.db2.gz XWNWIPOAUHWVOJ-SECBINFHSA-N 0 0 227.308 0.836 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCc2ncc[nH]2)O1 ZINC000087924111 397992441 /nfs/dbraw/zinc/99/24/41/397992441.db2.gz XMBFNJHLWZRDHL-JGVFFNPUSA-N 0 0 209.249 0.593 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCc2ncc[nH]2)O1 ZINC000087924110 397993154 /nfs/dbraw/zinc/99/31/54/397993154.db2.gz XMBFNJHLWZRDHL-HTQZYQBOSA-N 0 0 209.249 0.593 10 0 BCAERN [NH3+][C@@H](C[N-]C(=O)C(F)(F)F)[C@H]1CCCO1 ZINC000307167998 397999699 /nfs/dbraw/zinc/99/96/99/397999699.db2.gz TUXSUSIONFFJDR-NTSWFWBYSA-N 0 0 226.198 0.171 10 0 BCAERN CC1(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)CC1 ZINC000649653330 398022516 /nfs/dbraw/zinc/02/25/16/398022516.db2.gz LUQMJUVOSBPNSL-IUCAKERBSA-N 0 0 233.333 0.762 10 0 BCAERN CC1(C2(NC(=O)[C@@H]3CNC(=O)C3)CC2)CC1 ZINC000334739861 398028513 /nfs/dbraw/zinc/02/85/13/398028513.db2.gz FYRSNBFGGMYRTQ-QMMMGPOBSA-N 0 0 222.288 0.571 10 0 BCAERN NC(=O)N1CCC[C@H](n2cccn2)CC1 ZINC000616627203 398039540 /nfs/dbraw/zinc/03/95/40/398039540.db2.gz GEWKNWOQKUIHPR-VIFPVBQESA-N 0 0 208.265 0.989 10 0 BCAERN C[C@H]1CCC[C@@H](CNC(=S)NN)O1 ZINC000575509892 397970785 /nfs/dbraw/zinc/97/07/85/397970785.db2.gz QNXWUADTYXNGQY-BQBZGAKWSA-N 0 0 203.311 0.282 10 0 BCAERN CC1(C)SC[C@@H]1N1CC(=O)NC1=O ZINC000307142826 397988591 /nfs/dbraw/zinc/98/85/91/397988591.db2.gz FCNXGIUZUUJXSA-YFKPBYRVSA-N 0 0 200.263 0.432 10 0 BCAERN Cc1nnc(N[C@H]2CCS(=O)(=O)C2)s1 ZINC000083119451 398074418 /nfs/dbraw/zinc/07/44/18/398074418.db2.gz WZCFOFJKJXUNFY-LURJTMIESA-N 0 0 233.318 0.446 10 0 BCAERN CO[C@@H](C)c1nsc(=N[C@@H]2CC[NH2+]C2)[n-]1 ZINC000389357823 398077372 /nfs/dbraw/zinc/07/73/72/398077372.db2.gz MMINRTFVNUPTAN-NKWVEPMBSA-N 0 0 228.321 0.441 10 0 BCAERN CCC[C@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584627369 398080292 /nfs/dbraw/zinc/08/02/92/398080292.db2.gz VMEXNFKTXSEGAD-XBJGVBRDSA-N 0 0 234.292 0.019 10 0 BCAERN CCCC1=CC(=O)N([C@@H](CC)C(N)=O)C1 ZINC000118659819 398096729 /nfs/dbraw/zinc/09/67/29/398096729.db2.gz IQLREUGNYAURPM-VIFPVBQESA-N 0 0 210.277 0.819 10 0 BCAERN CC(C)NC(=O)CC[N@H+](CCC(=O)[O-])C1CC1 ZINC000054048791 167039262 /nfs/dbraw/zinc/03/92/62/167039262.db2.gz FEDMJZDWBFXLHY-UHFFFAOYSA-N 0 0 242.319 0.840 10 0 BCAERN CC(C)NC(=O)CNc1ccc(N)nc1 ZINC000036781688 167060137 /nfs/dbraw/zinc/06/01/37/167060137.db2.gz BDJZSOMNRKQEMQ-UHFFFAOYSA-N 0 0 208.265 0.600 10 0 BCAERN COC(=O)C[S@](=O)Cc1ccco1 ZINC000015042634 173638148 /nfs/dbraw/zinc/63/81/48/173638148.db2.gz PCHRYDWVGYYWOL-ZDUSSCGKSA-N 0 0 202.231 0.701 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1CC[C@](C)(C(=O)[O-])C1 ZINC000062915707 167100014 /nfs/dbraw/zinc/10/00/14/167100014.db2.gz UPFRQNXOWLXBEI-LBPRGKRZSA-N 0 0 242.319 0.698 10 0 BCAERN COCCS(=O)(=O)c1ncccc1N ZINC000042193513 174374381 /nfs/dbraw/zinc/37/43/81/174374381.db2.gz FGJZPZMLZAJKLR-UHFFFAOYSA-N 0 0 216.262 0.084 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000104212953 167100950 /nfs/dbraw/zinc/10/09/50/167100950.db2.gz BGTMSABJLHFGMA-VHSXEESVSA-N 0 0 242.319 0.554 10 0 BCAERN CC(C)[NH2+][C@@](C)(C(N)=O)c1cccnc1 ZINC000037446535 167137460 /nfs/dbraw/zinc/13/74/60/167137460.db2.gz IZDPZHHMAOVRSE-LLVKDONJSA-N 0 0 207.277 0.780 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1ccncn1 ZINC000259569112 322882459 /nfs/dbraw/zinc/88/24/59/322882459.db2.gz DASJRLDVLCREHG-JTQLQIEISA-N 0 0 249.270 0.644 10 0 BCAERN C[C@H]1CN(CCCS(C)(=O)=O)C[C@H](C)O1 ZINC000103138494 177248889 /nfs/dbraw/zinc/24/88/89/177248889.db2.gz ZRKWQFMBRRDTGX-UWVGGRQHSA-N 0 0 235.349 0.530 10 0 BCAERN CC(C)OCC(=O)N1CCn2ccnc2C1 ZINC000122351992 167184122 /nfs/dbraw/zinc/18/41/22/167184122.db2.gz AVYRERILLHXDOY-UHFFFAOYSA-N 0 0 223.276 0.650 10 0 BCAERN CC(C)OCCCNC(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000083375231 167221091 /nfs/dbraw/zinc/22/10/91/167221091.db2.gz RYIORJPUVDFIRP-VIFPVBQESA-N 0 0 246.307 0.110 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@H]1CCCO1 ZINC000074850217 487581887 /nfs/dbraw/zinc/58/18/87/487581887.db2.gz BYTAJVCREPFECU-VHSXEESVSA-N 0 0 213.277 0.851 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)NC(C)(C)C ZINC000074902171 487592105 /nfs/dbraw/zinc/59/21/05/487592105.db2.gz UDUCFVFVHGFOJA-JTQLQIEISA-N 0 0 243.351 0.757 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000082382179 487600721 /nfs/dbraw/zinc/60/07/21/487600721.db2.gz BPPYRQNPMAEFCI-RKDXNWHRSA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)SCCN1CCO[C@H](CO)C1 ZINC000336690264 167325782 /nfs/dbraw/zinc/32/57/82/167325782.db2.gz OQRCYBZPPXPWBE-JTQLQIEISA-N 0 0 219.350 0.821 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000655215049 409593978 /nfs/dbraw/zinc/59/39/78/409593978.db2.gz CDJKJGKTZTZIRJ-NHCYSSNCSA-N 0 0 229.320 0.936 10 0 BCAERN CCOC(=O)[C@@H](O)[C@H](O)c1ccc(C#N)cc1 ZINC000200741509 409792552 /nfs/dbraw/zinc/79/25/52/409792552.db2.gz WCFCQDVDUDBSPE-MNOVXSKESA-N 0 0 235.239 0.516 10 0 BCAERN Brc1ccc(-n2cnnn2)cn1 ZINC000222910179 166097413 /nfs/dbraw/zinc/09/74/13/166097413.db2.gz XMHCMBMQIJGRCR-UHFFFAOYSA-N 0 0 226.037 0.820 10 0 BCAERN CCC[C@H](C)NC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000663412762 410195213 /nfs/dbraw/zinc/19/52/13/410195213.db2.gz GKEJMOUVFVWAFQ-UWVGGRQHSA-N 0 0 241.335 0.953 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1cccc(N)c1 ZINC000052271557 410582463 /nfs/dbraw/zinc/58/24/63/410582463.db2.gz DGXFOZLALWFUJS-XCBNKYQSSA-N 0 0 226.301 0.956 10 0 BCAERN CC[NH+](CC)C1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000042333349 169762614 /nfs/dbraw/zinc/76/26/14/169762614.db2.gz WBFYUCUOFAMPDZ-UHFFFAOYSA-N 0 0 249.332 0.360 10 0 BCAERN CC(C)(C)OC(=O)N1C=CC[C@@H]1C(N)=O ZINC000071973994 166644050 /nfs/dbraw/zinc/64/40/50/166644050.db2.gz ZDKSDALJIXEHOP-SSDOTTSWSA-N 0 0 212.249 0.995 10 0 BCAERN CC(C)N1C[C@H](C(=O)NC(C)(C)CO)CC1=O ZINC000035607696 167031373 /nfs/dbraw/zinc/03/13/73/167031373.db2.gz MKORQQNSIZJONA-SECBINFHSA-N 0 0 242.319 0.130 10 0 BCAERN CC(C)NC(=O)Cc1nnc(-c2cccnc2)[nH]1 ZINC000032607583 167064406 /nfs/dbraw/zinc/06/44/06/167064406.db2.gz UDDZPLACFGVPTB-UHFFFAOYSA-N 0 0 245.286 0.934 10 0 BCAERN CC(C)NC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000307331331 167072041 /nfs/dbraw/zinc/07/20/41/167072041.db2.gz OZXBTFHGCUXZHT-RKDXNWHRSA-N 0 0 200.282 0.807 10 0 BCAERN CC(C)NC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000135275737 167075582 /nfs/dbraw/zinc/07/55/82/167075582.db2.gz SRRSFCNCQSBZDX-SSDOTTSWSA-N 0 0 218.278 0.005 10 0 BCAERN CC(C)NC(=O)c1ccc(CNN)cc1 ZINC000071789530 167088411 /nfs/dbraw/zinc/08/84/11/167088411.db2.gz BMKGHLRYSVRTGW-UHFFFAOYSA-N 0 0 207.277 0.788 10 0 BCAERN CC(C)NC(=S)NCCc1c[nH]cn1 ZINC000013741788 167093378 /nfs/dbraw/zinc/09/33/78/167093378.db2.gz PWXPCKRHHJECRH-UHFFFAOYSA-N 0 0 212.322 0.825 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471527 167095907 /nfs/dbraw/zinc/09/59/07/167095907.db2.gz CVICAHGDACSQNZ-UHFFFAOYSA-N 0 0 228.292 0.308 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040470294 167096857 /nfs/dbraw/zinc/09/68/57/167096857.db2.gz ASLWIXFVQWRDPG-QMMMGPOBSA-N 0 0 214.265 0.060 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000104212944 167099687 /nfs/dbraw/zinc/09/96/87/167099687.db2.gz BGTMSABJLHFGMA-UWVGGRQHSA-N 0 0 242.319 0.554 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000104212949 167100288 /nfs/dbraw/zinc/10/02/88/167100288.db2.gz BGTMSABJLHFGMA-NXEZZACHSA-N 0 0 242.319 0.554 10 0 BCAERN CCN(CC)CC[NH2+][C@@](C)(CCOC)C(=O)[O-] ZINC000045021937 169781620 /nfs/dbraw/zinc/78/16/20/169781620.db2.gz FAFILAJQOHNTOZ-LBPRGKRZSA-N 0 0 246.351 0.798 10 0 BCAERN CC(C)NS(=O)(=O)c1ccsc1CO ZINC000020549748 167130359 /nfs/dbraw/zinc/13/03/59/167130359.db2.gz KTDZRYLYMSMUGV-UHFFFAOYSA-N 0 0 235.330 0.927 10 0 BCAERN CC(C)Nc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000062668724 167142869 /nfs/dbraw/zinc/14/28/69/167142869.db2.gz NMSYRJHSPVEJMX-UHFFFAOYSA-N 0 0 229.305 0.701 10 0 BCAERN CC(C)Nc1ccccc1C(=O)NCC(N)=O ZINC000062819272 167148137 /nfs/dbraw/zinc/14/81/37/167148137.db2.gz OFPZUCDPNGMNRA-UHFFFAOYSA-N 0 0 235.287 0.722 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337801456 167189056 /nfs/dbraw/zinc/18/90/56/167189056.db2.gz ZCWPLZAATFOHRK-DTWKUNHWSA-N 0 0 228.292 0.195 10 0 BCAERN CC(C)Oc1cccc(CNn2nnnc2N)c1 ZINC000026482435 167306407 /nfs/dbraw/zinc/30/64/07/167306407.db2.gz KSAXVBVZFOJDGL-UHFFFAOYSA-N 0 0 248.290 0.786 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCCOCC1 ZINC000061919466 167345075 /nfs/dbraw/zinc/34/50/75/167345075.db2.gz JNFKZYIEYUGLIW-VIFPVBQESA-N 0 0 201.266 0.818 10 0 BCAERN CC(C)[C@@H](C)NC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042706369 167372868 /nfs/dbraw/zinc/37/28/68/167372868.db2.gz JRYFQNPAROSGKI-NXEZZACHSA-N 0 0 244.335 0.800 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H](C)N1CCN(C)CC1 ZINC000112858820 167379201 /nfs/dbraw/zinc/37/92/01/167379201.db2.gz AREQYBTYGRMRGD-NEPJUHHUSA-N 0 0 241.379 0.783 10 0 BCAERN CC(C)[C@H]1N(S(C)(=O)=O)C[C@]12CCCO2 ZINC000334402650 167510539 /nfs/dbraw/zinc/51/05/39/167510539.db2.gz HOHGJWULTKKGGJ-NXEZZACHSA-N 0 0 233.333 0.835 10 0 BCAERN COC(=O)N1CCCO[C@H](Nc2cc[nH]n2)C1 ZINC000616650458 411056015 /nfs/dbraw/zinc/05/60/15/411056015.db2.gz ATRJIKWOINJEBS-VIFPVBQESA-N 0 0 240.263 0.636 10 0 BCAERN COc1ccccc1N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110355436 411083369 /nfs/dbraw/zinc/08/33/69/411083369.db2.gz RSGDWMYEBGSYKH-SECBINFHSA-N 0 0 248.282 0.794 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110357288 411084192 /nfs/dbraw/zinc/08/41/92/411084192.db2.gz RMILVCXGWPTUTF-RKDXNWHRSA-N 0 0 210.277 0.381 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]([NH3+])C1CCC1)C(=O)[O-] ZINC000399127204 411017554 /nfs/dbraw/zinc/01/75/54/411017554.db2.gz LADVMCAAKLEJPA-ZJUUUORDSA-N 0 0 242.319 0.873 10 0 BCAERN CCC1CCC(NC(=O)[C@H](N)CC(N)=O)CC1 ZINC000042581846 411018758 /nfs/dbraw/zinc/01/87/58/411018758.db2.gz RJQZNPMGDVADDJ-UDNWOFFPSA-N 0 0 241.335 0.274 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)Cn2ccnc2)C1 ZINC000401893938 411168886 /nfs/dbraw/zinc/16/88/86/411168886.db2.gz IPAVMIWWKSYYQK-VHSXEESVSA-N 0 0 223.276 0.112 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCC(F)(F)C1 ZINC000404817689 411184688 /nfs/dbraw/zinc/18/46/88/411184688.db2.gz LIQXZITYRBDSIL-SSDOTTSWSA-N 0 0 232.230 0.380 10 0 BCAERN CC1CC(C(=O)NCC[C@@]2(O)CCOC2)C1 ZINC000652805469 411188859 /nfs/dbraw/zinc/18/88/59/411188859.db2.gz YZVAJIYEIMTLET-RTYFJBAXSA-N 0 0 227.304 0.690 10 0 BCAERN CCN1C(=O)N[C@@H](c2ccnn2C)C1=O ZINC000402274103 411205783 /nfs/dbraw/zinc/20/57/83/411205783.db2.gz NTYGABVGEOKPOL-ZETCQYMHSA-N 0 0 208.221 0.033 10 0 BCAERN COC(=O)[C@@H]1NC[C@@]12CC2(Cl)Cl ZINC000521400756 411212199 /nfs/dbraw/zinc/21/21/99/411212199.db2.gz OTZWPQBIEGJLER-NJGYIYPDSA-N 0 0 210.060 0.695 10 0 BCAERN C[C@@H](N[C@@H]1CCNC1=O)c1ccc(F)cn1 ZINC000658052223 411219612 /nfs/dbraw/zinc/21/96/12/411219612.db2.gz IIEXTUSOSHLRTJ-GMSGAONNSA-N 0 0 223.251 0.760 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2c[nH]nc2N)C1 ZINC000616655211 411232316 /nfs/dbraw/zinc/23/23/16/411232316.db2.gz WFISECBNASHOHN-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccnc(N)c2)C1 ZINC000616655490 411232990 /nfs/dbraw/zinc/23/29/90/411232990.db2.gz ZWMMSPUKBXUYRE-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)C1CCCC1 ZINC000049498509 411236711 /nfs/dbraw/zinc/23/67/11/411236711.db2.gz IBBJWEIABLGIFY-SECBINFHSA-N 0 0 210.277 0.571 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616643676 411241737 /nfs/dbraw/zinc/24/17/37/411241737.db2.gz WCNHXYSOSBIHER-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1c[nH]nc1N ZINC000616638044 411241974 /nfs/dbraw/zinc/24/19/74/411241974.db2.gz UNEYUTMZSSKHHH-QMMMGPOBSA-N 0 0 239.279 0.095 10 0 BCAERN CC/C=C(/C)C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000284842559 167827740 /nfs/dbraw/zinc/82/77/40/167827740.db2.gz CEAKQXAWSNDNSO-DESOLJLISA-N 0 0 227.304 0.951 10 0 BCAERN COC[C@H](C)NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000309532834 411166222 /nfs/dbraw/zinc/16/62/22/411166222.db2.gz WJMWODIISPVTKF-BQBZGAKWSA-N 0 0 222.235 0.135 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2c[nH]nc2N)C1 ZINC000616660598 411261293 /nfs/dbraw/zinc/26/12/93/411261293.db2.gz KZZGHPHVZFTHNO-ZETCQYMHSA-N 0 0 240.263 0.174 10 0 BCAERN COC(=O)N1CCOC[C@H](c2c[nH]nc2N)C1 ZINC000616658296 411261577 /nfs/dbraw/zinc/26/15/77/411261577.db2.gz KZZGHPHVZFTHNO-SSDOTTSWSA-N 0 0 240.263 0.174 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccc(N)nc1 ZINC000616639845 411261909 /nfs/dbraw/zinc/26/19/09/411261909.db2.gz PPGFAHHBMUJWDN-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN Nc1cc([C@@H]2CCCCC[N@@H+]2CCO)[nH]n1 ZINC000616625953 411280491 /nfs/dbraw/zinc/28/04/91/411280491.db2.gz ZULPINBFMRRNOQ-JTQLQIEISA-N 0 0 224.308 0.901 10 0 BCAERN Cc1nc(N)nc(N2CCS[C@@H](C)C2)n1 ZINC000379790402 411283357 /nfs/dbraw/zinc/28/33/57/411283357.db2.gz GWFKOMAVZGNTSU-LURJTMIESA-N 0 0 225.321 0.704 10 0 BCAERN CN1CCC[C@H]1C[N@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000659801387 411291577 /nfs/dbraw/zinc/29/15/77/411291577.db2.gz GBUNRISRTLNKBJ-GARJFASQSA-N 0 0 226.320 0.876 10 0 BCAERN C[C@@](O)(C(N)=O)c1ccc(Br)cn1 ZINC000575500062 411296461 /nfs/dbraw/zinc/29/64/61/411296461.db2.gz QIQKAUVNKRAVLY-QMMMGPOBSA-N 0 0 245.076 0.537 10 0 BCAERN COC(=O)[C@@H]1CCCCN(S(C)(=O)=O)C1 ZINC000260381776 411300667 /nfs/dbraw/zinc/30/06/67/411300667.db2.gz ASRJBIVTQHKTDN-MRVPVSSYSA-N 0 0 235.305 0.221 10 0 BCAERN NC(=O)c1csc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000309822725 411259901 /nfs/dbraw/zinc/25/99/01/411259901.db2.gz GJZZAWPZYJXVCI-RQJHMYQMSA-N 0 0 241.316 0.957 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccc(N)nc1 ZINC000616639590 411261227 /nfs/dbraw/zinc/26/12/27/411261227.db2.gz PPGFAHHBMUJWDN-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CC1=C(C(=O)[O-])N2C[C@H]([NH3+])[C@@H]2SC1 ZINC000238245099 168080000 /nfs/dbraw/zinc/08/00/00/168080000.db2.gz NPKQMXWZPUPPDN-FSPLSTOPSA-N 0 0 200.263 0.061 10 0 BCAERN CC1=NO[C@](C)(CNC(=O)[C@H]2CCCO2)C1 ZINC000064555524 168136163 /nfs/dbraw/zinc/13/61/63/168136163.db2.gz JKLKEVYCIOMGKO-KOLCDFICSA-N 0 0 226.276 0.837 10 0 BCAERN CC1CCC(C(=O)[O-])([NH+]2CCNCC2)CC1 ZINC000037963308 168149233 /nfs/dbraw/zinc/14/92/33/168149233.db2.gz QGRLKFMRFSKVPZ-UHFFFAOYSA-N 0 0 226.320 0.925 10 0 BCAERN CC1CCC(CO)([NH2+]CC(=O)[O-])CC1 ZINC000053118769 168156452 /nfs/dbraw/zinc/15/64/52/168156452.db2.gz BMEFODNGOILKFF-UHFFFAOYSA-N 0 0 201.266 0.602 10 0 BCAERN CC1CCC(CO)(N2C(=O)COCC2=O)CC1 ZINC000053111347 168156642 /nfs/dbraw/zinc/15/66/42/168156642.db2.gz VLRQNXNGKMPQMF-UHFFFAOYSA-N 0 0 241.287 0.313 10 0 BCAERN C[C@@H](O)[C@H](N)C(=O)OC1CCC(C)CC1 ZINC000048633027 168167455 /nfs/dbraw/zinc/16/74/55/168167455.db2.gz TZUTYMSEXWMYPS-RGWUEKKESA-N 0 0 215.293 0.816 10 0 BCAERN CC1CCN(C(=O)Cn2cc(N)ccc2=O)CC1 ZINC000033512554 168172186 /nfs/dbraw/zinc/17/21/86/168172186.db2.gz PCXVEFOXTXYNCZ-UHFFFAOYSA-N 0 0 249.314 0.689 10 0 BCAERN CC1CC[NH+](C[C@@](C)(N)C(=O)[O-])CC1 ZINC000045225295 168182831 /nfs/dbraw/zinc/18/28/31/168182831.db2.gz CIYOGVXZPGHESH-SNVBAGLBSA-N 0 0 200.282 0.520 10 0 BCAERN CCC(=O)N(CCOC)CCC(N)=S ZINC000041625124 168213256 /nfs/dbraw/zinc/21/32/56/168213256.db2.gz WSJSLYCWOMKVBU-UHFFFAOYSA-N 0 0 218.322 0.548 10 0 BCAERN CCC(=O)N1C(=O)c2cccc(N)c2C1=O ZINC000070236958 168214826 /nfs/dbraw/zinc/21/48/26/168214826.db2.gz JIYJYYZIMFHAJG-UHFFFAOYSA-N 0 0 218.212 0.801 10 0 BCAERN CCC(=O)N1CCO[C@H](c2nnc(CC)[nH]2)C1 ZINC000173578511 168222539 /nfs/dbraw/zinc/22/25/39/168222539.db2.gz KJACTKPYYOBUEF-QMMMGPOBSA-N 0 0 238.291 0.677 10 0 BCAERN CCC(=O)NC[C@@H](O)c1ccc(N)cc1 ZINC000035366964 168232371 /nfs/dbraw/zinc/23/23/71/168232371.db2.gz QZJIFEWXATXUNG-SNVBAGLBSA-N 0 0 208.261 0.828 10 0 BCAERN CCC(=C(C)C)C(=O)OCC(CO)(CO)CO ZINC000096342022 168260623 /nfs/dbraw/zinc/26/06/23/168260623.db2.gz VGCFNLKWRQQFQS-UHFFFAOYSA-N 0 0 246.303 0.239 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(CCCO)C2CC2)O1 ZINC000404251504 411386817 /nfs/dbraw/zinc/38/68/17/411386817.db2.gz NCFOFDHVXBYACI-MWLCHTKSSA-N 0 0 227.304 0.927 10 0 BCAERN O=C(NC1CC2(CCC2)C1)[C@@H]1CNC(=O)C1 ZINC000652973011 411387484 /nfs/dbraw/zinc/38/74/84/411387484.db2.gz XDNFBKAQVOQYBR-QMMMGPOBSA-N 0 0 222.288 0.571 10 0 BCAERN CCC(C)(C)NC(=O)Cn1cccc(N)c1=O ZINC000050445660 168291823 /nfs/dbraw/zinc/29/18/23/168291823.db2.gz JQOAUYQULVSGLG-UHFFFAOYSA-N 0 0 237.303 0.735 10 0 BCAERN CC(C)(C)CCS(=O)(=O)N[C@@H]1CCNC1=O ZINC000657030886 411393551 /nfs/dbraw/zinc/39/35/51/411393551.db2.gz UJUMDVFOZQXBQC-MRVPVSSYSA-N 0 0 248.348 0.231 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1CCO ZINC000616648918 411410563 /nfs/dbraw/zinc/41/05/63/411410563.db2.gz YNNSBKXTOZROLL-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2cn[nH]n2)C1 ZINC000616660505 411412964 /nfs/dbraw/zinc/41/29/64/411412964.db2.gz JFETXJKOYYXBKP-QMMMGPOBSA-N 0 0 240.263 0.377 10 0 BCAERN NC(=S)c1ccnc(-n2ccnc2)n1 ZINC000231921574 411433560 /nfs/dbraw/zinc/43/35/60/411433560.db2.gz ZZCQAQZVFIXSET-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070577158 411447787 /nfs/dbraw/zinc/44/77/87/411447787.db2.gz ZMQMXSUZAMGDJU-UTLUCORTSA-N 0 0 242.319 0.873 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCCOC2)cn1 ZINC000071024730 411449024 /nfs/dbraw/zinc/44/90/24/411449024.db2.gz IRMFMIFSYMWQJU-VIFPVBQESA-N 0 0 221.260 0.573 10 0 BCAERN CCN1CCO[C@@H](CNCc2nc(C)c[nH]2)C1 ZINC000657353940 411474097 /nfs/dbraw/zinc/47/40/97/411474097.db2.gz XFHJUYUISCVOIS-NSHDSACASA-N 0 0 238.335 0.528 10 0 BCAERN Cc1nc(CNC[C@@H]2CN(C)CCO2)[nH]c1C ZINC000657349973 411475641 /nfs/dbraw/zinc/47/56/41/411475641.db2.gz WZHNZMMXUWKALB-LLVKDONJSA-N 0 0 238.335 0.447 10 0 BCAERN Cc1c[nH]c(CNC[C@H]2CN(C)CCO2)n1 ZINC000657350058 411476048 /nfs/dbraw/zinc/47/60/48/411476048.db2.gz ZHMVXRBHCXCOBL-JTQLQIEISA-N 0 0 224.308 0.138 10 0 BCAERN Cc1c[nH]c(CNC[C@@H]2CN(C)CCO2)n1 ZINC000657350059 411476388 /nfs/dbraw/zinc/47/63/88/411476388.db2.gz ZHMVXRBHCXCOBL-SNVBAGLBSA-N 0 0 224.308 0.138 10 0 BCAERN CCN1C(=O)Cc2ccccc2S1(=O)=O ZINC000005851437 169947947 /nfs/dbraw/zinc/94/79/47/169947947.db2.gz TUYRLWDFXARPCV-UHFFFAOYSA-N 0 0 225.269 0.780 10 0 BCAERN CC[C@@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000127498042 411491986 /nfs/dbraw/zinc/49/19/86/411491986.db2.gz WZTVSXDRUPVHAI-LDYMZIIASA-N 0 0 228.292 0.498 10 0 BCAERN Cc1nc(N[C@H]2C[C@@H]2C)nc(N(C)C)n1 ZINC000336750168 411509760 /nfs/dbraw/zinc/50/97/60/411509760.db2.gz FSDYMRWMIHZUPI-XPUUQOCRSA-N 0 0 207.281 1.066 10 0 BCAERN CCN1CCN(C(=O)[C@H]2CC23CC3)[C@@H](C)C1=O ZINC000335023532 169985550 /nfs/dbraw/zinc/98/55/50/169985550.db2.gz JNDRNESNQKPBNK-VHSXEESVSA-N 0 0 236.315 0.866 10 0 BCAERN OC[C@@H]1CN(CCO[C@H]2CC2(F)F)CCO1 ZINC000659997904 411524042 /nfs/dbraw/zinc/52/40/42/411524042.db2.gz FEIJNBVZOWOHJD-IUCAKERBSA-N 0 0 237.246 0.104 10 0 BCAERN CCN1CC[C@@H](C(=O)C(F)(F)F)C1=O ZINC000100197044 170006620 /nfs/dbraw/zinc/00/66/20/170006620.db2.gz MYIDQAFJQRWWRM-YFKPBYRVSA-N 0 0 209.167 0.986 10 0 BCAERN CC[N@@H+]1CCc2[nH]c(=O)c(C(=O)[O-])cc2C1 ZINC000043404533 170024537 /nfs/dbraw/zinc/02/45/37/170024537.db2.gz FZBPFHMLLLYQJY-UHFFFAOYSA-N 0 0 222.244 0.451 10 0 BCAERN CCNC(=O)CN(C)c1ccc(CO)cc1F ZINC000049727671 170054932 /nfs/dbraw/zinc/05/49/32/170054932.db2.gz SLZFVNBJLFZFJO-UHFFFAOYSA-N 0 0 240.278 0.890 10 0 BCAERN CCNC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000041363449 170060711 /nfs/dbraw/zinc/06/07/11/170060711.db2.gz DJJUCSCGGBGQJO-IUCAKERBSA-N 0 0 200.282 0.232 10 0 BCAERN CCNC(=O)CNCc1cnc2cc(C)nn2c1 ZINC000070166009 170065152 /nfs/dbraw/zinc/06/51/52/170065152.db2.gz VCBQVRSADWUJQZ-UHFFFAOYSA-N 0 0 247.302 0.263 10 0 BCAERN CCNC(=O)C[NH2+][C@@H](CC(C)C)C(=O)[O-] ZINC000003651660 170065255 /nfs/dbraw/zinc/06/52/55/170065255.db2.gz AOTODSPQIVLLJG-QMMMGPOBSA-N 0 0 216.281 0.211 10 0 BCAERN CCNC(=O)Cn1c2cc(N)ccc2oc1=O ZINC000035329083 170070654 /nfs/dbraw/zinc/07/06/54/170070654.db2.gz ULEFXJWWNSEHGT-UHFFFAOYSA-N 0 0 235.243 0.313 10 0 BCAERN CCNC(=O)[C@@H](C)Sc1nc(N)n[nH]1 ZINC000008292576 170090051 /nfs/dbraw/zinc/09/00/51/170090051.db2.gz UZLSHZSKGLIFMS-SCSAIBSYSA-N 0 0 215.282 0.004 10 0 BCAERN CCNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000068740521 170092679 /nfs/dbraw/zinc/09/26/79/170092679.db2.gz NQWAWRBDHGMQAZ-QMMMGPOBSA-N 0 0 246.266 0.807 10 0 BCAERN CCNC(=O)c1cc2cnccc2nc1N ZINC000031719795 170100835 /nfs/dbraw/zinc/10/08/35/170100835.db2.gz MVMTZAQHIUQARD-UHFFFAOYSA-N 0 0 216.244 0.962 10 0 BCAERN CCNC(=O)c1cc(NCc2nc[nH]n2)ccn1 ZINC000037919997 170101434 /nfs/dbraw/zinc/10/14/34/170101434.db2.gz OUHSFSJTTKAOIR-UHFFFAOYSA-N 0 0 246.274 0.562 10 0 BCAERN CCNC(=O)c1ccc(Cn2cc(N)cn2)o1 ZINC000040539003 170102043 /nfs/dbraw/zinc/10/20/43/170102043.db2.gz HLYMIHGPSKMNIU-UHFFFAOYSA-N 0 0 234.259 0.856 10 0 BCAERN CC[NH2+]CCC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556452 170111614 /nfs/dbraw/zinc/11/16/14/170111614.db2.gz DLBCXEIFNVEQOT-UWVGGRQHSA-N 0 0 242.319 0.746 10 0 BCAERN CC[NH2+]CCC(=O)N(C)CCCC(=O)[O-] ZINC000061297786 170111879 /nfs/dbraw/zinc/11/18/79/170111879.db2.gz BQJYABIDTPZVOQ-UHFFFAOYSA-N 0 0 216.281 0.309 10 0 BCAERN CC[NH2+]CCCNC(=O)N(C)C(C)(C)C(=O)[O-] ZINC000061174479 170112904 /nfs/dbraw/zinc/11/29/04/170112904.db2.gz SECCEXYQLIJWGP-UHFFFAOYSA-N 0 0 245.323 0.491 10 0 BCAERN CCNS(=O)(=O)[C@@H](C)c1nccn1CC ZINC000095091586 170136066 /nfs/dbraw/zinc/13/60/66/170136066.db2.gz PTDZVVSOSHFSJZ-QMMMGPOBSA-N 0 0 231.321 0.903 10 0 BCAERN CCNS(=O)(=O)c1ccc(N)cc1C ZINC000037054722 170136851 /nfs/dbraw/zinc/13/68/51/170136851.db2.gz RIIYAXWVSTZTPG-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN CCN[C@@H](c1cc[nH]n1)c1nccn1C ZINC000062779824 170147944 /nfs/dbraw/zinc/14/79/44/170147944.db2.gz PSDIIACWDXVDEC-VIFPVBQESA-N 0 0 205.265 0.842 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000061273176 170156867 /nfs/dbraw/zinc/15/68/67/170156867.db2.gz AQDZMCGKNGBHOT-ZJUUUORDSA-N 0 0 242.319 0.840 10 0 BCAERN CCNc1ccc(CN2C(=O)CNC2=O)cn1 ZINC000050818441 170173566 /nfs/dbraw/zinc/17/35/66/170173566.db2.gz PNACRRJXKRQXMC-UHFFFAOYSA-N 0 0 234.259 0.565 10 0 BCAERN CCNc1ncnc(NCCOC)c1N ZINC000040707415 170178483 /nfs/dbraw/zinc/17/84/83/170178483.db2.gz SEMRGFOKJKOYED-UHFFFAOYSA-N 0 0 211.269 0.549 10 0 BCAERN CCNc1ncccc1C(=O)N1CCNC(=O)C1 ZINC000050744588 170178497 /nfs/dbraw/zinc/17/84/97/170178497.db2.gz AWMKZBLMAFGQDY-UHFFFAOYSA-N 0 0 248.286 0.085 10 0 BCAERN CCOC(=O)C(C)(C)N1CCC(=O)CC1 ZINC000074374441 170186047 /nfs/dbraw/zinc/18/60/47/170186047.db2.gz LRJODPLIGYBURY-UHFFFAOYSA-N 0 0 213.277 0.993 10 0 BCAERN CCOC(=O)CCC(=O)NCCC(=O)OC ZINC000040412958 170199013 /nfs/dbraw/zinc/19/90/13/170199013.db2.gz AKYQXYVENSBKMQ-UHFFFAOYSA-N 0 0 231.248 0.009 10 0 BCAERN CCOC(=O)CCn1ccc(=O)c(O)c1C ZINC000027077112 170212586 /nfs/dbraw/zinc/21/25/86/170212586.db2.gz SIPVUGNHQRPDCV-UHFFFAOYSA-N 0 0 225.244 0.816 10 0 BCAERN CCOC(=O)CN(C(=O)CC(N)=S)C1CC1 ZINC000042718440 170212648 /nfs/dbraw/zinc/21/26/48/170212648.db2.gz CFWPPVQJSWEAKD-UHFFFAOYSA-N 0 0 244.316 0.217 10 0 BCAERN CCOC(=O)CN(C)C(=O)Cc1ccccn1 ZINC000042693765 170213099 /nfs/dbraw/zinc/21/30/99/170213099.db2.gz NCZRNWLZSPHIAJ-UHFFFAOYSA-N 0 0 236.271 0.646 10 0 BCAERN CCOC(=O)CN(C)C(=O)c1ccccc1N ZINC000042325378 170213914 /nfs/dbraw/zinc/21/39/14/170213914.db2.gz UIKCACKYKIPLRW-UHFFFAOYSA-N 0 0 236.271 0.904 10 0 BCAERN CCOC(=O)CN(CCO)C(=O)OC(C)(C)C ZINC000115734770 170217140 /nfs/dbraw/zinc/21/71/40/170217140.db2.gz SEPIJHHBLZBUHR-UHFFFAOYSA-N 0 0 247.291 0.779 10 0 BCAERN CCOC(=O)CNC(=O)N1C[C@H](C)OC[C@H]1C ZINC000035789692 170223361 /nfs/dbraw/zinc/22/33/61/170223361.db2.gz UGQLYABEPSMLFZ-BDAKNGLRSA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)CN[C@@H](C)[C@H]1CCCO1 ZINC000035735725 170226579 /nfs/dbraw/zinc/22/65/79/170226579.db2.gz HITHZMREIGEMKP-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN CCOC(=O)CNc1cc(C)nc(N)n1 ZINC000039108947 170227073 /nfs/dbraw/zinc/22/70/73/170227073.db2.gz OOHTVYQANIERLQ-UHFFFAOYSA-N 0 0 210.237 0.342 10 0 BCAERN CCOC(=O)C[C@@]1(C(=O)OCC)CNC(=O)C1 ZINC000095347882 170232450 /nfs/dbraw/zinc/23/24/50/170232450.db2.gz GKONDLRZGSAWIZ-LLVKDONJSA-N 0 0 243.259 0.009 10 0 BCAERN CCOC(=O)C[C@H](C)N[C@H](C)c1nncn1C ZINC000050418153 170232973 /nfs/dbraw/zinc/23/29/73/170232973.db2.gz WXEJMIVZRUZXLO-DTWKUNHWSA-N 0 0 240.307 0.807 10 0 BCAERN CCOC(=O)Cc1[nH]ccc(=O)c1C=O ZINC000095773970 170234293 /nfs/dbraw/zinc/23/42/93/170234293.db2.gz LLBFPWBIHGBSSY-UHFFFAOYSA-N 0 0 209.201 0.293 10 0 BCAERN CCOC(=O)Cc1cc(=O)[nH]c(=S)[nH]1 ZINC000072417208 170234916 /nfs/dbraw/zinc/23/49/16/170234916.db2.gz FDCKKJJLFREMJF-UHFFFAOYSA-N 0 0 214.246 0.538 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(C=O)n1 ZINC000095773417 170235361 /nfs/dbraw/zinc/23/53/61/170235361.db2.gz BAZHGKUEVPSAFO-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cc1cc(=O)c(C=O)c[nH]1 ZINC000095773955 170235389 /nfs/dbraw/zinc/23/53/89/170235389.db2.gz GNUCRTWTPJGUDH-UHFFFAOYSA-N 0 0 209.201 0.293 10 0 BCAERN CCOC(=O)Cc1ccc(O)c(C=O)n1 ZINC000095774038 170235873 /nfs/dbraw/zinc/23/58/73/170235873.db2.gz AKZISPHMKYEWMI-UHFFFAOYSA-N 0 0 209.201 0.705 10 0 BCAERN CCOC(=O)Cc1cnc(C=O)c(O)c1 ZINC000095774054 170236224 /nfs/dbraw/zinc/23/62/24/170236224.db2.gz QSIAPYANBQQMJY-UHFFFAOYSA-N 0 0 209.201 0.705 10 0 BCAERN CCOC(=O)N1CCN[C@@H](C(F)(F)F)C1 ZINC000095930371 170239922 /nfs/dbraw/zinc/23/99/22/170239922.db2.gz DCVNKWXSOICWBP-ZCFIWIBFSA-N 0 0 226.198 0.979 10 0 BCAERN CCOC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040168945 170242963 /nfs/dbraw/zinc/24/29/63/170242963.db2.gz DMUWYORTOLVLGF-QMMMGPOBSA-N 0 0 221.278 0.310 10 0 BCAERN CCOC(=O)Nc1cc(N)c2n[nH]nc2n1 ZINC000004633014 170244232 /nfs/dbraw/zinc/24/42/32/170244232.db2.gz CYNUGFWBAVPJJU-UHFFFAOYSA-N 0 0 222.208 0.504 10 0 BCAERN CCOC(=O)[C@@H](N)CCOCC1CC1 ZINC000062545498 170252191 /nfs/dbraw/zinc/25/21/91/170252191.db2.gz YPNVOPHHKQINII-VIFPVBQESA-N 0 0 201.266 0.694 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cncn1CC ZINC000044365850 170253691 /nfs/dbraw/zinc/25/36/91/170253691.db2.gz MGWQWEOZISMBPF-VIFPVBQESA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@@H](N)COc1ccccc1 ZINC000045518240 170253822 /nfs/dbraw/zinc/25/38/22/170253822.db2.gz AMGYVOLEQUMLMI-JTQLQIEISA-N 0 0 209.245 0.956 10 0 BCAERN CCOC(=O)[C@@H](N)COC1CCCC1 ZINC000045505625 170253925 /nfs/dbraw/zinc/25/39/25/170253925.db2.gz QLDAWIAFBPIRCA-VIFPVBQESA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@@H](NC)c1c(C)n[nH]c1C ZINC000076186999 170254746 /nfs/dbraw/zinc/25/47/46/170254746.db2.gz UNNNZTUBCRGEMX-VIFPVBQESA-N 0 0 211.265 0.850 10 0 BCAERN CCOC(=O)[C@@H]1CN(C2CC2)CCC1=O ZINC000031871170 170259113 /nfs/dbraw/zinc/25/91/13/170259113.db2.gz CYTHCMOPAYRQRJ-SECBINFHSA-N 0 0 211.261 0.603 10 0 BCAERN CCOC(=O)[C@@H]1CC(=O)[C@H](C)N1C(=O)OCC ZINC000098181409 170257235 /nfs/dbraw/zinc/25/72/35/170257235.db2.gz SEELXQWIIUINCX-YUMQZZPRSA-N 0 0 243.259 0.738 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1CCS(C)(=O)=O ZINC000050064066 170257843 /nfs/dbraw/zinc/25/78/43/170257843.db2.gz SELOZUBGRKIIJA-VIFPVBQESA-N 0 0 249.332 0.059 10 0 BCAERN CCOC(=O)[C@@H]1CCCN(C(=O)CC(C)=O)C1 ZINC000019516403 170258146 /nfs/dbraw/zinc/25/81/46/170258146.db2.gz ROOPYHGKCIOUTN-SNVBAGLBSA-N 0 0 241.287 0.767 10 0 BCAERN CCOC(=O)[C@@]1(C(N)=O)O[C@@]1(C)C(C)C ZINC000003957693 170262114 /nfs/dbraw/zinc/26/21/14/170262114.db2.gz MHYJIDJBZIRGGN-VHSXEESVSA-N 0 0 215.249 0.219 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)OC(C)(C)C ZINC000049373400 170267280 /nfs/dbraw/zinc/26/72/80/170267280.db2.gz SPKDJFPBBAFEMW-QMMMGPOBSA-N 0 0 231.292 0.869 10 0 BCAERN CCOC(=O)[C@H](CCOCCOC(C)C)NC ZINC000062545161 170273034 /nfs/dbraw/zinc/27/30/34/170273034.db2.gz OULVWGKCAYSOQT-NSHDSACASA-N 0 0 247.335 0.969 10 0 BCAERN CCOC(=O)[C@H](N)CCOCCCOC ZINC000062542314 170274194 /nfs/dbraw/zinc/27/41/94/170274194.db2.gz LPIRSGCMHKNNEB-SECBINFHSA-N 0 0 219.281 0.320 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccc(OC)nc1 ZINC000044343425 170274860 /nfs/dbraw/zinc/27/48/60/170274860.db2.gz MZKJCEWARDTJCV-SECBINFHSA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccc(O)cc1O ZINC000044339844 170275086 /nfs/dbraw/zinc/27/50/86/170275086.db2.gz JMXGXMMHIGGYBL-SECBINFHSA-N 0 0 225.244 0.531 10 0 BCAERN CCOC(=O)[C@H](N)Cn1nc(C)cc1C ZINC000045433536 170275865 /nfs/dbraw/zinc/27/58/65/170275865.db2.gz KJHXHCQBCNCZGJ-SECBINFHSA-N 0 0 211.265 0.390 10 0 BCAERN CCOC(=O)[C@H](N)c1ccc2c(c1)OCO2 ZINC000033856756 170276564 /nfs/dbraw/zinc/27/65/64/170276564.db2.gz XGRZUNJGVLUHEU-SNVBAGLBSA-N 0 0 223.228 0.978 10 0 BCAERN CCOC(=O)[C@H](O)[C@H]1COC(C)(C)O1 ZINC000021996158 170278479 /nfs/dbraw/zinc/27/84/79/170278479.db2.gz HTZGTIDNENEORY-RNFRBKRXSA-N 0 0 204.222 0.062 10 0 BCAERN CCOC(=O)[C@H]1CCCC[C@]12NC(=O)NC2=O ZINC000005857607 170279616 /nfs/dbraw/zinc/27/96/16/170279616.db2.gz HSLTZBCHVYFTBO-HQJQHLMTSA-N 0 0 240.259 0.318 10 0 BCAERN CCOC(=O)[C@H]1CCCN(C(=O)CC(C)=O)C1 ZINC000019516405 170279825 /nfs/dbraw/zinc/27/98/25/170279825.db2.gz ROOPYHGKCIOUTN-JTQLQIEISA-N 0 0 241.287 0.767 10 0 BCAERN CCOC(=O)[C@H]1CCN(C(=O)OCC)CC1=O ZINC000033606323 170280671 /nfs/dbraw/zinc/28/06/71/170280671.db2.gz ZYDLREJETGYCGW-QMMMGPOBSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)[C@]1(CCO)C[C@H](C)OC1=O ZINC000014807219 170286026 /nfs/dbraw/zinc/28/60/26/170286026.db2.gz AEECBUMKGSEYEP-XVKPBYJWSA-N 0 0 216.233 0.254 10 0 BCAERN CCOC(=O)c1c(O)cc(=O)[nH]c1CC ZINC000032176037 170288152 /nfs/dbraw/zinc/28/81/52/170288152.db2.gz CGIKUACJQQBMRL-UHFFFAOYSA-N 0 0 211.217 0.820 10 0 BCAERN CCOC(=O)c1cnc2c(C)nn(C)c2c1O ZINC000089219923 170290262 /nfs/dbraw/zinc/29/02/62/170290262.db2.gz GJDBRRBCHDKAKC-UHFFFAOYSA-N 0 0 235.243 0.747 10 0 BCAERN CCOC(=O)c1cc(=O)[nH]c(OCC)c1 ZINC000045805853 170293125 /nfs/dbraw/zinc/29/31/25/170293125.db2.gz DKIFUDPNEJDBDT-UHFFFAOYSA-N 0 0 211.217 0.950 10 0 BCAERN CCOC(=O)c1ccc(=O)n2c1CCC2 ZINC000114420237 170294464 /nfs/dbraw/zinc/29/44/64/170294464.db2.gz ZJMXQDHDJWOFLP-UHFFFAOYSA-N 0 0 207.229 0.971 10 0 BCAERN CCOC(=O)c1ccc(NCCC(N)=O)nc1 ZINC000035732289 170296719 /nfs/dbraw/zinc/29/67/19/170296719.db2.gz XOSKKPNXDGFETQ-UHFFFAOYSA-N 0 0 237.259 0.546 10 0 BCAERN CCOC(=O)c1ccnc(N2C(=O)CCC2=O)c1 ZINC000002524984 170300874 /nfs/dbraw/zinc/30/08/74/170300874.db2.gz FKGIBDUTKNEGRO-UHFFFAOYSA-N 0 0 248.238 0.912 10 0 BCAERN CCOC(=O)c1cnc(OCC)nc1N ZINC000095933155 170301434 /nfs/dbraw/zinc/30/14/34/170301434.db2.gz ABYAEJNLTQJFLE-UHFFFAOYSA-N 0 0 211.221 0.634 10 0 BCAERN CCOC(=O)c1cnc(OC)nc1OC ZINC000034172001 170301565 /nfs/dbraw/zinc/30/15/65/170301565.db2.gz FMSHZVSOUROFPW-UHFFFAOYSA-N 0 0 212.205 0.671 10 0 BCAERN CCOC(=O)c1cnn(-c2cccnn2)c1N ZINC000039247070 170303038 /nfs/dbraw/zinc/30/30/38/170303038.db2.gz XJZBZTSBZQJAQZ-UHFFFAOYSA-N 0 0 233.231 0.421 10 0 BCAERN CCOC(=O)c1cnn(C)c1NC(C)=O ZINC000082254465 170303958 /nfs/dbraw/zinc/30/39/58/170303958.db2.gz VQKFPKWDLZZAPP-UHFFFAOYSA-N 0 0 211.221 0.555 10 0 BCAERN CCOC(=O)c1cnncc1C(=O)OC ZINC000034172132 170304120 /nfs/dbraw/zinc/30/41/20/170304120.db2.gz GZGROGGNYATSGY-UHFFFAOYSA-N 0 0 210.189 0.440 10 0 BCAERN CCOC(=O)c1csc(NC=O)n1 ZINC000039084870 170305897 /nfs/dbraw/zinc/30/58/97/170305897.db2.gz XXEMKKFSTBPYGK-UHFFFAOYSA-N 0 0 200.219 0.888 10 0 BCAERN CCOC(=O)c1nc(Cl)cnc1N ZINC000095642776 170306795 /nfs/dbraw/zinc/30/67/95/170306795.db2.gz ZNPBKCOQHZNBMD-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)c1ncc2c(Cl)ncnn21 ZINC000095774420 170307402 /nfs/dbraw/zinc/30/74/02/170307402.db2.gz KMELBZDJKBLPFD-UHFFFAOYSA-N 0 0 226.623 0.954 10 0 BCAERN CCOC(=O)c1nnn2c1[nH]ccc2=O ZINC000095829920 170310183 /nfs/dbraw/zinc/31/01/83/170310183.db2.gz ZLPMZWUZJQFVGB-UHFFFAOYSA-N 0 0 208.177 0.007 10 0 BCAERN CCOC(=O)c1noc2nc(CC)[nH]c(=O)c12 ZINC000049454705 170310216 /nfs/dbraw/zinc/31/02/16/170310216.db2.gz GGWWUVLZKDVBCI-UHFFFAOYSA-N 0 0 237.215 0.650 10 0 BCAERN CCOCC(C)(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000341030697 170353777 /nfs/dbraw/zinc/35/37/77/170353777.db2.gz HGNFYZGTLPXITO-MRVPVSSYSA-N 0 0 228.292 0.054 10 0 BCAERN CCOCCC(=O)NC[C@H](O)C(C)(C)C ZINC000305071416 170361640 /nfs/dbraw/zinc/36/16/40/170361640.db2.gz OTUSXILJNMEIRS-VIFPVBQESA-N 0 0 217.309 0.936 10 0 BCAERN CCOCCCN1CC[NH+](CCC(=O)[O-])CC1 ZINC000049831881 170373401 /nfs/dbraw/zinc/37/34/01/170373401.db2.gz GFBUBYMCXDIOCI-UHFFFAOYSA-N 0 0 244.335 0.505 10 0 BCAERN CCOCCCN1C[C@H](CO)CC1=O ZINC000011893377 170376436 /nfs/dbraw/zinc/37/64/36/170376436.db2.gz AEYWYVOHKXRHNJ-SECBINFHSA-N 0 0 201.266 0.254 10 0 BCAERN CCOCCCNC(=S)n1ncnc1N ZINC000026816580 170379388 /nfs/dbraw/zinc/37/93/88/170379388.db2.gz QIIUANCMNRQHIY-UHFFFAOYSA-N 0 0 229.309 0.010 10 0 BCAERN CCOCCN1CCN(C(=O)CC)C[C@H]1C ZINC000117276805 170399671 /nfs/dbraw/zinc/39/96/71/170399671.db2.gz JNWHXCZFVYELGP-LLVKDONJSA-N 0 0 228.336 0.966 10 0 BCAERN CCOCCN1CCN(C(=O)CC)C[C@@H]1C ZINC000117276809 170399934 /nfs/dbraw/zinc/39/99/34/170399934.db2.gz JNWHXCZFVYELGP-NSHDSACASA-N 0 0 228.336 0.966 10 0 BCAERN O=C(Nc1ccon1)c1coc2c1C(=O)NCC2 ZINC000584604114 411624645 /nfs/dbraw/zinc/62/46/45/411624645.db2.gz NVSBICXCWPDVPO-UHFFFAOYSA-N 0 0 247.210 0.806 10 0 BCAERN CCOCCNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000071926798 170408539 /nfs/dbraw/zinc/40/85/39/170408539.db2.gz BGLNARUZIIFWOE-NXEZZACHSA-N 0 0 230.308 0.890 10 0 BCAERN CCO[C@@H]1CCC[C@H](NC(C)=O)[C@@H]1O ZINC000211772262 170480373 /nfs/dbraw/zinc/48/03/73/170480373.db2.gz FMEDLLUIWSQVGW-AEJSXWLSSA-N 0 0 201.266 0.441 10 0 BCAERN O=C(Nc1ccsn1)[C@H]1CSCN1 ZINC000575461663 411621699 /nfs/dbraw/zinc/62/16/99/411621699.db2.gz YIEZYWGUEZYPGX-RXMQYKEDSA-N 0 0 215.303 0.744 10 0 BCAERN c1cn2c(n1)CC[C@@H](Nc1cnccn1)C2 ZINC000364194015 411705078 /nfs/dbraw/zinc/70/50/78/411705078.db2.gz ZYRRDTZRJAKHMV-SECBINFHSA-N 0 0 215.260 1.100 10 0 BCAERN CCO[C@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2O1 ZINC000039099471 170509210 /nfs/dbraw/zinc/50/92/10/170509210.db2.gz JXSIKHOPYRAAQT-GJMOJQLCSA-N 0 0 206.263 0.183 10 0 BCAERN CCO[C@H]1C[C@](O)(C(F)(F)F)NC1=O ZINC000039099941 170512083 /nfs/dbraw/zinc/51/20/83/170512083.db2.gz ZUHVLAMNMFMKLF-NJGYIYPDSA-N 0 0 213.155 0.162 10 0 BCAERN Cc1cc2c(N[C@@H]3CCOC[C@@H]3O)nccn2n1 ZINC000624688587 411662854 /nfs/dbraw/zinc/66/28/54/411662854.db2.gz UYPPNINIUHDVPC-KOLCDFICSA-N 0 0 248.286 0.599 10 0 BCAERN OCC1(Nc2ccc(Br)nn2)CC1 ZINC000575555821 411687642 /nfs/dbraw/zinc/68/76/42/411687642.db2.gz CTFVCSUQAHEFHP-UHFFFAOYSA-N 0 0 244.092 1.176 10 0 BCAERN OCCNc1nc(F)ncc1Br ZINC000575519755 411687989 /nfs/dbraw/zinc/68/79/89/411687989.db2.gz ULHSKSWMJAIKSQ-UHFFFAOYSA-N 0 0 236.044 0.782 10 0 BCAERN CCOc1cccc(NCC(=O)NC(N)=O)c1 ZINC000049566017 170581774 /nfs/dbraw/zinc/58/17/74/170581774.db2.gz ZDXJWCGHVLLJIR-UHFFFAOYSA-N 0 0 237.259 0.692 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000133389825 411736031 /nfs/dbraw/zinc/73/60/31/411736031.db2.gz PCWBTRHNIQWBTC-CABZTGNLSA-N 0 0 242.319 0.840 10 0 BCAERN CCCc1nccnc1NC[C@@]1(O)CCOC1 ZINC000663744476 411737516 /nfs/dbraw/zinc/73/75/16/411737516.db2.gz FZQSOHBSMSYMAB-LBPRGKRZSA-N 0 0 237.303 0.992 10 0 BCAERN CCCc1nccnc1N[C@@H]1CNC(=O)C1 ZINC000663775451 411744669 /nfs/dbraw/zinc/74/46/69/411744669.db2.gz ANHWCKWXWUZBNQ-QMMMGPOBSA-N 0 0 220.276 0.730 10 0 BCAERN CCS(=O)(=O)c1cc2c(cc1N)OCCO2 ZINC000019868403 170623130 /nfs/dbraw/zinc/62/31/30/170623130.db2.gz DBKNCNPCXYNUAH-UHFFFAOYSA-N 0 0 243.284 0.834 10 0 BCAERN CCc1nc(C)cc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624688260 411787070 /nfs/dbraw/zinc/78/70/70/411787070.db2.gz YJTXYRREDJYURI-VHSXEESVSA-N 0 0 237.303 0.909 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616619735 411788306 /nfs/dbraw/zinc/78/83/06/411788306.db2.gz JIWXEBVBQVNWIO-MRVPVSSYSA-N 0 0 244.320 0.246 10 0 BCAERN CCOc1nccnc1NCC(F)(F)CN ZINC000577370704 411720668 /nfs/dbraw/zinc/72/06/68/411720668.db2.gz BGUFOYQVSLYRPO-UHFFFAOYSA-N 0 0 232.234 0.881 10 0 BCAERN O=C1NCC[C@H]1Nc1nc2ccccc2[nH]1 ZINC000664132755 411864301 /nfs/dbraw/zinc/86/43/01/411864301.db2.gz NWUUFDHWRGNPNJ-SECBINFHSA-N 0 0 216.244 0.863 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccc(N)nc1 ZINC000616632197 411867312 /nfs/dbraw/zinc/86/73/12/411867312.db2.gz KFHNYXMKTDFIDQ-VIFPVBQESA-N 0 0 241.316 0.760 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccc(N)nc2)C1 ZINC000616653753 411854304 /nfs/dbraw/zinc/85/43/04/411854304.db2.gz HYEKKPRSCQMFTQ-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccc(N)nc1 ZINC000616655770 411854630 /nfs/dbraw/zinc/85/46/30/411854630.db2.gz AWZWBOGSXVWEPF-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CC[C@@H](c2ccc(N)nc2)C1 ZINC000616612081 411855839 /nfs/dbraw/zinc/85/58/39/411855839.db2.gz MRCCBWXFCQYEQQ-SNVBAGLBSA-N 0 0 205.261 1.000 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cc(N)n[nH]1 ZINC000616648396 411855927 /nfs/dbraw/zinc/85/59/27/411855927.db2.gz LOGQYHZWRUORGM-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1c[nH]nc1N ZINC000616648364 411855988 /nfs/dbraw/zinc/85/59/88/411855988.db2.gz KMUXQKHRMBNVBR-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1c[nH]nc1N ZINC000616657221 411856029 /nfs/dbraw/zinc/85/60/29/411856029.db2.gz SGGXKRMNPSWCTQ-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CCN1CCCOC[C@H]1c1cc(N)n[nH]1 ZINC000616648936 411857880 /nfs/dbraw/zinc/85/78/80/411857880.db2.gz HKRCIYNIQFHIGD-VIFPVBQESA-N 0 0 210.281 0.775 10 0 BCAERN CCOC(=O)N1CC[C@@H](c2c[nH]nc2N)C1 ZINC000616612767 411863199 /nfs/dbraw/zinc/86/31/99/411863199.db2.gz IMAICQLKMPPJIC-SSDOTTSWSA-N 0 0 224.264 0.938 10 0 BCAERN C[C@@H](c1[nH]nc(N)c1F)S(C)(=O)=O ZINC000575574224 411893034 /nfs/dbraw/zinc/89/30/34/411893034.db2.gz NBUOPGXFPXMLMO-VKHMYHEASA-N 0 0 207.230 0.237 10 0 BCAERN CC1=NN(c2ccc(N)nc2)C(=O)[C@H]1F ZINC000584880393 411893248 /nfs/dbraw/zinc/89/32/48/411893248.db2.gz WTHNMRODNLSYOK-QMMMGPOBSA-N 0 0 208.196 0.724 10 0 BCAERN COC(=O)N1CCC[C@H](n2ccc(N)n2)C1 ZINC000616617520 411908713 /nfs/dbraw/zinc/90/87/13/411908713.db2.gz RZSZZNVKPHUERX-QMMMGPOBSA-N 0 0 224.264 0.869 10 0 BCAERN C[C@@H]1COC[C@@H]1N1C(=S)N=NC1N ZINC000575488466 411911253 /nfs/dbraw/zinc/91/12/53/411911253.db2.gz SGDNIROBFXNVFP-UHNVWZDZSA-N 0 0 200.267 0.356 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H](C)C(C)C ZINC000665847873 487621140 /nfs/dbraw/zinc/62/11/40/487621140.db2.gz DQQJBDHZRSHBGH-IUCAKERBSA-N 0 0 203.282 0.809 10 0 BCAERN C[C@H]1COC[C@@]1(O)c1cnc(N)s1 ZINC000575531183 411919470 /nfs/dbraw/zinc/91/94/70/411919470.db2.gz NAIGMHHIYXPVRH-XNCJUZBTSA-N 0 0 200.263 0.579 10 0 BCAERN C[C@H](c1[nH]nc(N)c1F)S(C)(=O)=O ZINC000575574223 411925835 /nfs/dbraw/zinc/92/58/35/411925835.db2.gz NBUOPGXFPXMLMO-GSVOUGTGSA-N 0 0 207.230 0.237 10 0 BCAERN Cc1cnc(-c2ccc(N)nc2)c(=O)[nH]1 ZINC000584880886 411934973 /nfs/dbraw/zinc/93/49/73/411934973.db2.gz PVKCRESTYARCNH-UHFFFAOYSA-N 0 0 202.217 0.723 10 0 BCAERN NC(=O)N1CCC[C@@H](n2ccc(N)n2)CC1 ZINC000616630404 411972150 /nfs/dbraw/zinc/97/21/50/411972150.db2.gz XQURRAWCPHPFFI-MRVPVSSYSA-N 0 0 223.280 0.571 10 0 BCAERN NC(=O)N1CCCCC[C@H]1c1cc(N)n[nH]1 ZINC000616623143 411977228 /nfs/dbraw/zinc/97/72/28/411977228.db2.gz JOCVDAGBXJWUKG-QMMMGPOBSA-N 0 0 223.280 0.988 10 0 BCAERN COc1cc(OC)nc(NC2CC(CO)C2)n1 ZINC000664644952 412004623 /nfs/dbraw/zinc/00/46/23/412004623.db2.gz KGECTFTTWTZWHX-UHFFFAOYSA-N 0 0 239.275 0.677 10 0 BCAERN CCn1ccnc(NC2CC(CO)C2)c1=O ZINC000664646442 412005548 /nfs/dbraw/zinc/00/55/48/412005548.db2.gz WMBLFLYCJXMINW-UHFFFAOYSA-N 0 0 223.276 0.446 10 0 BCAERN CC[C@@H](Nc1nc([C@H](C)OC)ns1)C(N)=O ZINC000309468907 170916979 /nfs/dbraw/zinc/91/69/79/170916979.db2.gz QCTQUTVRUFOQDO-NTSWFWBYSA-N 0 0 244.320 0.921 10 0 BCAERN CC[C@@H](O)CCCNC(=O)[C@]1(OC)CCOC1 ZINC000356313919 170919771 /nfs/dbraw/zinc/91/97/71/170919771.db2.gz YTRUHPFULZQRQL-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN CC[C@@H](O)CCNC(=O)[C@]1(OC)CCOC1 ZINC000353448579 170923513 /nfs/dbraw/zinc/92/35/13/170923513.db2.gz KOIKYKUGRJLZEH-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](N(C)C)C1 ZINC000220124772 412059028 /nfs/dbraw/zinc/05/90/28/412059028.db2.gz JQNJHXZHURBKMS-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN CC[C@@H]1CCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C1 ZINC000221576075 170995213 /nfs/dbraw/zinc/99/52/13/170995213.db2.gz AISOOMSJSWJGFA-UTLUCORTSA-N 0 0 241.335 0.274 10 0 BCAERN CC[C@@H]1CCN1C(=O)[C@@H]1CSCN1C(C)=O ZINC000336585076 171020071 /nfs/dbraw/zinc/02/00/71/171020071.db2.gz JHIYRMDBFFZGIM-ZJUUUORDSA-N 0 0 242.344 0.919 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@H](O)[C@@H](O)CO2)OC1 ZINC000255991316 171060992 /nfs/dbraw/zinc/06/09/92/171060992.db2.gz NYZLZCBYKINDLR-RCWTZXSCSA-N 0 0 216.277 0.661 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@]2(OC)CCOC2)C[C@H]1O ZINC000353471132 171068149 /nfs/dbraw/zinc/06/81/49/171068149.db2.gz GHVJIOZXMWWQHX-CKYFFXLPSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1CN(Cc2nnc(C)n2CC)C[C@@H]1O ZINC000341034455 171091922 /nfs/dbraw/zinc/09/19/22/171091922.db2.gz MDCVLRYWFCRRIG-MNOVXSKESA-N 0 0 238.335 0.809 10 0 BCAERN CC[C@@H]1CN(Cc2nnsc2N)CCO1 ZINC000050813681 171093408 /nfs/dbraw/zinc/09/34/08/171093408.db2.gz VVGUZPLUCOTFKR-SSDOTTSWSA-N 0 0 228.321 0.731 10 0 BCAERN CC[C@@H]1COCCN1C(=O)[C@H](C)COC ZINC000115309255 171104171 /nfs/dbraw/zinc/10/41/71/171104171.db2.gz PCLHFKPHAHQGQN-NXEZZACHSA-N 0 0 215.293 0.906 10 0 BCAERN CC[C@@H]1C[C@@](C[NH3+])(CC(=O)[O-])CCO1 ZINC000083283762 171125166 /nfs/dbraw/zinc/12/51/66/171125166.db2.gz GAJXGSRJPOQBPE-PSASIEDQSA-N 0 0 201.266 0.995 10 0 BCAERN CC[C@@]1(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC[NH2+]C1 ZINC000062897673 171195388 /nfs/dbraw/zinc/19/53/88/171195388.db2.gz LPUDVOHVUNXGJO-BXKDBHETSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@@]1(c2ccccc2)C(=O)NC(=O)C[C@H]1O ZINC000005924051 171215833 /nfs/dbraw/zinc/21/58/33/171215833.db2.gz JGIKUBAOSPIQHH-MFKMUULPSA-N 0 0 233.267 0.742 10 0 BCAERN CC[C@@]1(c2ccccc2)C[C@@H](N)C(=O)NC1=O ZINC000033826027 171216321 /nfs/dbraw/zinc/21/63/21/171216321.db2.gz RQJOABCLXUBEQN-MFKMUULPSA-N 0 0 232.283 0.708 10 0 BCAERN CC[C@H](C(=O)[O-])[N@H+](C)C1CCN(C)CC1 ZINC000048185907 171236944 /nfs/dbraw/zinc/23/69/44/171236944.db2.gz YPOCMNCWCMWOPI-SNVBAGLBSA-N 0 0 214.309 0.876 10 0 BCAERN CC[C@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-] ZINC000091365422 171239456 /nfs/dbraw/zinc/23/94/56/171239456.db2.gz XCCRKALFCAEKLZ-NKWVEPMBSA-N 0 0 217.265 0.766 10 0 BCAERN CC[C@H](C(C)=O)N1C[C@H](NC(C)=O)CC1=O ZINC000090414462 171241868 /nfs/dbraw/zinc/24/18/68/171241868.db2.gz FTLGZGPPYIUWSI-NXEZZACHSA-N 0 0 226.276 0.091 10 0 BCAERN CC[C@H](C)C(=O)NCCc1nnc(N)s1 ZINC000020205893 171251339 /nfs/dbraw/zinc/25/13/39/171251339.db2.gz SEHSJSROMPCUHF-LURJTMIESA-N 0 0 228.321 0.825 10 0 BCAERN CC[C@H](C)C(=O)NCc1nnc(N)s1 ZINC000020205887 171251670 /nfs/dbraw/zinc/25/16/70/171251670.db2.gz NYBGNMOPANPLHS-YFKPBYRVSA-N 0 0 214.294 0.783 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000022221080 171253310 /nfs/dbraw/zinc/25/33/10/171253310.db2.gz QGCIMTABCOHBSF-CBAPKCEASA-N 0 0 239.275 0.568 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)CC(C)=O ZINC000038015086 171322690 /nfs/dbraw/zinc/32/26/90/171322690.db2.gz CEQPGYKAIOIRLS-QMMMGPOBSA-N 0 0 228.292 0.387 10 0 BCAERN CC[C@H](C)NC(=O)CN1CCC(=O)CC1 ZINC000019423211 171324425 /nfs/dbraw/zinc/32/44/25/171324425.db2.gz SUDJGWBEKJLLDB-VIFPVBQESA-N 0 0 212.293 0.566 10 0 BCAERN CC[C@H](C)NC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240141 171335372 /nfs/dbraw/zinc/33/53/72/171335372.db2.gz YEVUCELZKWBZRJ-YUMQZZPRSA-N 0 0 222.292 0.824 10 0 BCAERN CC[C@H](C)[NH2+][C@]1(C(=O)[O-])CCN(C)C1 ZINC000061991653 171349108 /nfs/dbraw/zinc/34/91/08/171349108.db2.gz HGACTOZDSIMFPT-WCBMZHEXSA-N 0 0 200.282 0.533 10 0 BCAERN CC[C@H](C)Nc1nc(C)cc2n[nH]c(=O)n21 ZINC000057346257 171350192 /nfs/dbraw/zinc/35/01/92/171350192.db2.gz SSCDKPNUYLWOEM-LURJTMIESA-N 0 0 221.264 0.936 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)[C@@H](C)COC)C(=O)OC ZINC000103359384 171398575 /nfs/dbraw/zinc/39/85/75/171398575.db2.gz QVESTZKSDGPBAP-GUBZILKMSA-N 0 0 245.319 0.973 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC ZINC000100216394 171399358 /nfs/dbraw/zinc/39/93/58/171399358.db2.gz PDBMPLSDFMOQQL-YIZRAAEISA-N 0 0 229.324 0.984 10 0 BCAERN C[C@@H]1CCN(Cc2noc(CN)n2)C[C@H](C)O1 ZINC000662311775 412094496 /nfs/dbraw/zinc/09/44/96/412094496.db2.gz DZNZRWKPMYRDNT-BDAKNGLRSA-N 0 0 240.307 0.528 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1C1CC1)C(N)=O ZINC000358029902 171506223 /nfs/dbraw/zinc/50/62/23/171506223.db2.gz XLENPUFHFJXQGN-HLTSFMKQSA-N 0 0 210.277 0.413 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCC[C@@H]1C)C(N)=O ZINC000357840280 171507869 /nfs/dbraw/zinc/50/78/69/171507869.db2.gz OAKWXEBRXXJOJB-CIUDSAMLSA-N 0 0 212.293 0.803 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccnc(N(C)C)n1 ZINC000392939877 412162349 /nfs/dbraw/zinc/16/23/49/412162349.db2.gz OPDJYDONEIDOLN-DTWKUNHWSA-N 0 0 249.318 0.622 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)Cc1cn(C)nn1 ZINC000662689662 412272137 /nfs/dbraw/zinc/27/21/37/412272137.db2.gz VKMFHNDEYKZNTO-WCBMZHEXSA-N 0 0 239.323 0.147 10 0 BCAERN N#Cc1ccc(N[C@@H]2CCCCC[C@H]2O)nn1 ZINC000396956180 412273653 /nfs/dbraw/zinc/27/36/53/412273653.db2.gz VDRALEDXXSCPNE-GHMZBOCLSA-N 0 0 232.287 1.454 10 0 BCAERN N#Cc1cnnc(NC[C@H]2CCC[C@H]2O)c1 ZINC000396921345 412279331 /nfs/dbraw/zinc/27/93/31/412279331.db2.gz ZGWXTCLKZFFBFZ-NXEZZACHSA-N 0 0 218.260 0.921 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)[C@H](C)COC ZINC000106689493 171601648 /nfs/dbraw/zinc/60/16/48/171601648.db2.gz CZQQYJYLCLRRAM-BDAKNGLRSA-N 0 0 228.292 0.006 10 0 BCAERN CC(C)(C)[C@@H](O)CNc1cc(C#N)ncn1 ZINC000381211847 412222361 /nfs/dbraw/zinc/22/23/61/412222361.db2.gz HGNVVNTYRFLRID-VIFPVBQESA-N 0 0 220.276 1.167 10 0 BCAERN Cc1cc(NC=c2sc3ncnn3c2=O)no1 ZINC000618254904 412320700 /nfs/dbraw/zinc/32/07/00/412320700.db2.gz JKUUIDGKERLUGE-UTCJRWHESA-N 0 0 249.255 0.016 10 0 BCAERN CC(C)c1nccnc1NC[C@@](C)(O)CO ZINC000413258027 412323510 /nfs/dbraw/zinc/32/35/10/412323510.db2.gz BTNBJMYQSJQUPM-LLVKDONJSA-N 0 0 225.292 0.755 10 0 BCAERN CC(C)c1nccnc1NC[C@]1(O)CCOC1 ZINC000413198644 412323765 /nfs/dbraw/zinc/32/37/65/412323765.db2.gz HTFQOGVAIZQGAN-GFCCVEGCSA-N 0 0 237.303 1.163 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCC(C)(C)F ZINC000662872783 412330787 /nfs/dbraw/zinc/33/07/87/412330787.db2.gz QAFUDAYYHFCYEF-BDAKNGLRSA-N 0 0 232.299 0.618 10 0 BCAERN CC[C@H]1NN(C(C)=O)[C@@H](CC)NN1C(C)=O ZINC000039102798 171682853 /nfs/dbraw/zinc/68/28/53/171682853.db2.gz RGNHZXSMKJRWJH-UWVGGRQHSA-N 0 0 228.296 0.178 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]2C[C@@H]21)[C@H]1COCCN1 ZINC000662873884 412331953 /nfs/dbraw/zinc/33/19/53/412331953.db2.gz SGGBCTRZWRBPQP-NOOOWODRSA-N 0 0 238.331 0.527 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC1CC2(CCC2)C1 ZINC000662906301 412340908 /nfs/dbraw/zinc/34/09/08/412340908.db2.gz MKMZRXTUEVSTNF-KOLCDFICSA-N 0 0 238.331 0.812 10 0 BCAERN O=C(Nc1cc2nc[nH]c2c(=O)[nH]1)C(F)(F)F ZINC000089203210 412356122 /nfs/dbraw/zinc/35/61/22/412356122.db2.gz YTXRLYCRCALOBI-UHFFFAOYSA-N 0 0 246.148 1.164 10 0 BCAERN CCc1cc(C[C@H]2CC[C@@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083129518 171759728 /nfs/dbraw/zinc/75/97/28/171759728.db2.gz OXLRNSVVJWKJAD-KOLCDFICSA-N 0 0 237.303 0.730 10 0 BCAERN CCc1csc(N[C@H](CO)C(=O)OC)n1 ZINC000061895058 171933925 /nfs/dbraw/zinc/93/39/25/171933925.db2.gz ABESHUQPRAMYJM-SSDOTTSWSA-N 0 0 230.289 0.651 10 0 BCAERN CCc1nc2cc(S(N)(=O)=O)ccc2[nH]1 ZINC000070166357 172012727 /nfs/dbraw/zinc/01/27/27/172012727.db2.gz WVNQPCZQJYVHGR-UHFFFAOYSA-N 0 0 225.273 0.773 10 0 BCAERN CCc1nc2n(n1)CCC[C@@H]2NC(C)=O ZINC000088197637 172013321 /nfs/dbraw/zinc/01/33/21/172013321.db2.gz WHQRVOVCRYHBHO-QMMMGPOBSA-N 0 0 208.265 0.812 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)CC2 ZINC000114862540 172014819 /nfs/dbraw/zinc/01/48/19/172014819.db2.gz SOLWTLCEYUOXLA-AEJSXWLSSA-N 0 0 248.330 0.928 10 0 BCAERN CCc1nnc(Cn2ccnc2C)n1C ZINC000336645040 172056999 /nfs/dbraw/zinc/05/69/99/172056999.db2.gz HLKRGMXSZGUYCA-UHFFFAOYSA-N 0 0 205.265 0.931 10 0 BCAERN CCc1nnc(SCC(N)=O)nc1CC ZINC000000410964 172062669 /nfs/dbraw/zinc/06/26/69/172062669.db2.gz JOKLULUKXPBGTG-UHFFFAOYSA-N 0 0 226.305 0.574 10 0 BCAERN CCn1c(=O)[nH]n(-c2ccccc2)c1=O ZINC000003607919 172132043 /nfs/dbraw/zinc/13/20/43/172132043.db2.gz FMAWBQSUVRUERV-UHFFFAOYSA-N 0 0 205.217 0.347 10 0 BCAERN CCn1c(C)nnc1CN1CCC[C@H]1CO ZINC000303991546 172139359 /nfs/dbraw/zinc/13/93/59/172139359.db2.gz ZPXBVSYXMPWCFZ-JTQLQIEISA-N 0 0 224.308 0.563 10 0 BCAERN CCn1c(C)nnc1Cn1cc(N)cn1 ZINC000042029859 172140385 /nfs/dbraw/zinc/14/03/85/172140385.db2.gz XEJFZNVGGVUZAN-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CCn1c(N)c(NCC(C)C)c(=O)[nH]c1=O ZINC000037486395 172146454 /nfs/dbraw/zinc/14/64/54/172146454.db2.gz MJLJRRDJGZODLM-UHFFFAOYSA-N 0 0 226.280 0.207 10 0 BCAERN CCn1c(Sc2ncc(N)cn2)n[nH]c1=O ZINC000061593959 172147624 /nfs/dbraw/zinc/14/76/24/172147624.db2.gz LUMWSSUUHFIGFT-UHFFFAOYSA-N 0 0 238.276 0.115 10 0 BCAERN CCn1cc(N)cc1C(=O)NCCn1cccn1 ZINC000042538523 172177919 /nfs/dbraw/zinc/17/79/19/172177919.db2.gz DZBKYLGQJHLZGH-UHFFFAOYSA-N 0 0 247.302 0.717 10 0 BCAERN CCn1cc([C@@H](N)c2ncccn2)cn1 ZINC000043469344 172193758 /nfs/dbraw/zinc/19/37/58/172193758.db2.gz OSTWRVGOPJECJU-SECBINFHSA-N 0 0 203.249 0.741 10 0 BCAERN CCn1ccc2c(c(C)nc3ncnn32)c1=O ZINC000072449311 172201749 /nfs/dbraw/zinc/20/17/49/172201749.db2.gz BHRDZZSVIWJDCM-UHFFFAOYSA-N 0 0 229.243 0.768 10 0 BCAERN CCn1ccnc(N[C@@H](C)C(=O)N(C)C)c1=O ZINC000061764743 172211990 /nfs/dbraw/zinc/21/19/90/172211990.db2.gz KSDKWVWKWGQONP-QMMMGPOBSA-N 0 0 238.291 0.152 10 0 BCAERN CCn1ccnc(NCc2cn[nH]c2)c1=O ZINC000061763719 172212359 /nfs/dbraw/zinc/21/23/59/172212359.db2.gz UFFQDZFJQSKQJN-UHFFFAOYSA-N 0 0 219.248 0.598 10 0 BCAERN CCn1ccnc1CSc1nc(N)n[nH]1 ZINC000052345209 172226173 /nfs/dbraw/zinc/22/61/73/172226173.db2.gz LZDGZQSNUJGECC-UHFFFAOYSA-N 0 0 224.293 0.896 10 0 BCAERN CCn1nccc1CN(C)Cc1cnnn1C ZINC000329801100 172264506 /nfs/dbraw/zinc/26/45/06/172264506.db2.gz YONUMZULRZOUJX-UHFFFAOYSA-N 0 0 234.307 0.664 10 0 BCAERN CCn1nccc1C[NH2+]C[C@H]1CN(C)CCO1 ZINC000119092866 172270835 /nfs/dbraw/zinc/27/08/35/172270835.db2.gz HOWMWRRTWRLPNF-LBPRGKRZSA-N 0 0 238.335 0.323 10 0 BCAERN CCn1nnnc1-c1cc(N)ccc1OC ZINC000042015945 172291551 /nfs/dbraw/zinc/29/15/51/172291551.db2.gz FBFRMSBENYEPKY-UHFFFAOYSA-N 0 0 219.248 0.951 10 0 BCAERN CN(C(=O)Cc1ccccc1)n1cnnc1 ZINC000000987809 172314987 /nfs/dbraw/zinc/31/49/87/172314987.db2.gz NGQLBHRYXFKEEA-UHFFFAOYSA-N 0 0 216.244 0.615 10 0 BCAERN CN(C(=O)N1C[C@@H](O)[C@@H](O)C1)C1CCCCC1 ZINC000336361560 172317733 /nfs/dbraw/zinc/31/77/33/172317733.db2.gz YPDGHFATXLJXHJ-PHIMTYICSA-N 0 0 242.319 0.408 10 0 BCAERN CN(C(=O)N1C[C@@H](O)[C@H](O)C1)C1CCCCC1 ZINC000336361559 172318583 /nfs/dbraw/zinc/31/85/83/172318583.db2.gz YPDGHFATXLJXHJ-GHMZBOCLSA-N 0 0 242.319 0.408 10 0 BCAERN CN(C(=O)[C@@H]1CCOC1)c1ccncc1N ZINC000042140802 172329357 /nfs/dbraw/zinc/32/93/57/172329357.db2.gz RZRGSCSKFQNEOS-MRVPVSSYSA-N 0 0 221.260 0.663 10 0 BCAERN CN(C(=O)c1cc[nH]c(=O)c1)[C@H]1CCOC1 ZINC000156293870 172339337 /nfs/dbraw/zinc/33/93/37/172339337.db2.gz HOPUYQXQXHXAQR-VIFPVBQESA-N 0 0 222.244 0.236 10 0 BCAERN CN(C(=O)c1ccc(N)nn1)[C@H]1CCSC1 ZINC000050701671 172340227 /nfs/dbraw/zinc/34/02/27/172340227.db2.gz STHJAXGNXATEMI-ZETCQYMHSA-N 0 0 238.316 0.636 10 0 BCAERN CN(C)C(=O)CC[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027911 172357363 /nfs/dbraw/zinc/35/73/63/172357363.db2.gz JGHFSUVHERDEGR-JTQLQIEISA-N 0 0 242.319 0.794 10 0 BCAERN CN(C)C(=O)CC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070557494 172360205 /nfs/dbraw/zinc/36/02/05/172360205.db2.gz FECFYEGIGAJZHA-UWVGGRQHSA-N 0 0 242.319 0.698 10 0 BCAERN CN(C)C(=O)CC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070557496 172360357 /nfs/dbraw/zinc/36/03/57/172360357.db2.gz FECFYEGIGAJZHA-ZJUUUORDSA-N 0 0 242.319 0.698 10 0 BCAERN CN(C)C(=O)CCn1c2cc(N)ccc2oc1=O ZINC000037897961 172361442 /nfs/dbraw/zinc/36/14/42/172361442.db2.gz GUSGRBMNLAVBNM-UHFFFAOYSA-N 0 0 249.270 0.655 10 0 BCAERN CN(C)C(=O)CN1c2ccccc2C(=O)C1=O ZINC000019966871 172364303 /nfs/dbraw/zinc/36/43/03/172364303.db2.gz WTIGZYTWBQDAOD-UHFFFAOYSA-N 0 0 232.239 0.304 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027574 172365131 /nfs/dbraw/zinc/36/51/31/172365131.db2.gz RIPSKRQBBFJAJJ-SECBINFHSA-N 0 0 228.292 0.404 10 0 BCAERN CN(C)C(=O)CNc1ccccc1C(N)=S ZINC000037225592 172371948 /nfs/dbraw/zinc/37/19/48/172371948.db2.gz KFBMZLHCTMKHST-UHFFFAOYSA-N 0 0 237.328 0.821 10 0 BCAERN CN(C)C(=O)CNC1N=NC(=S)S1 ZINC000037225588 172373552 /nfs/dbraw/zinc/37/35/52/172373552.db2.gz VZXDBFMIOJTLRB-UHFFFAOYSA-N 0 0 218.307 0.327 10 0 BCAERN CN(C)C(=O)N(C)[C@H]1CC[C@H](O)CC1 ZINC000336477129 172376666 /nfs/dbraw/zinc/37/66/66/172376666.db2.gz DYEZWOWGYHRITB-KYZUINATSA-N 0 0 200.282 0.903 10 0 BCAERN CN(C)C(=O)N1Cc2nc(N)sc2C1 ZINC000062215304 172379233 /nfs/dbraw/zinc/37/92/33/172379233.db2.gz HAKKFAQTZBUEQR-UHFFFAOYSA-N 0 0 212.278 0.723 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1ccon1 ZINC000122603821 172386321 /nfs/dbraw/zinc/38/63/21/172386321.db2.gz AJRKYXMFPFSAGA-SNVBAGLBSA-N 0 0 223.276 0.727 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1c1ccc(N)nc1 ZINC000036132173 172386730 /nfs/dbraw/zinc/38/67/30/172386730.db2.gz DZOIUVYEECKENU-SNVBAGLBSA-N 0 0 234.303 0.721 10 0 BCAERN C[NH+](C)CCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000011949285 172460329 /nfs/dbraw/zinc/46/03/29/172460329.db2.gz YOALQSABFCEJSC-UWVGGRQHSA-N 0 0 242.319 0.555 10 0 BCAERN CN(C)c1cc(S(N)(=O)=O)ccc1O ZINC000095711777 172545674 /nfs/dbraw/zinc/54/56/74/172545674.db2.gz BDTULAYWPPABDU-UHFFFAOYSA-N 0 0 216.262 0.106 10 0 BCAERN CN(C)c1ccc(NS(C)(=O)=O)cc1O ZINC000095711848 172557533 /nfs/dbraw/zinc/55/75/33/172557533.db2.gz YKKPXSJUJFCMGY-UHFFFAOYSA-N 0 0 230.289 0.830 10 0 BCAERN CN(C1CC1)S(=O)(=O)c1ccnc(N)c1 ZINC000050651957 172596098 /nfs/dbraw/zinc/59/60/98/172596098.db2.gz SOTBNUOLHHGXKE-UHFFFAOYSA-N 0 0 227.289 0.447 10 0 BCAERN CN(CC(C)(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000112259315 172622409 /nfs/dbraw/zinc/62/24/09/172622409.db2.gz AKTJWCGMVDKHAG-MRVPVSSYSA-N 0 0 212.293 0.627 10 0 BCAERN CN(CC1CCC1)C(=O)Cn1cnc(N)n1 ZINC000061454003 172654543 /nfs/dbraw/zinc/65/45/43/172654543.db2.gz RJPOUAQJMHEXDR-UHFFFAOYSA-N 0 0 223.280 0.119 10 0 BCAERN CN(CCO)C(=O)[C@@H]1Cc2ccccc2N1 ZINC000040467486 172751687 /nfs/dbraw/zinc/75/16/87/172751687.db2.gz WYKNTHQIJVYZJY-NSHDSACASA-N 0 0 220.272 0.474 10 0 BCAERN CN(C[C@@H]1CCCCO1)C(=O)c1c[nH]nc1N ZINC000042467008 172807736 /nfs/dbraw/zinc/80/77/36/172807736.db2.gz SYLRSKRGDIWHSX-QMMMGPOBSA-N 0 0 238.291 0.633 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)c1cc(N)c[nH]1 ZINC000042463315 172811453 /nfs/dbraw/zinc/81/14/53/172811453.db2.gz VLJJHRFXODNWTG-VIFPVBQESA-N 0 0 223.276 0.848 10 0 BCAERN C[N@@H+]1CCC[C@H](NC(=O)c2cccc(N)n2)C1 ZINC000051071168 173046538 /nfs/dbraw/zinc/04/65/38/173046538.db2.gz MFWJDAWKFAFXET-VIFPVBQESA-N 0 0 234.303 0.488 10 0 BCAERN CN1CCN(CC(=O)c2ccc(N)c(N)c2)CC1 ZINC000036197441 173079511 /nfs/dbraw/zinc/07/95/11/173079511.db2.gz OSIBCNJJZKHCNI-UHFFFAOYSA-N 0 0 248.330 0.281 10 0 BCAERN CN1CC[NH+](CC2(C(=O)[O-])CCCC2)CC1 ZINC000049820475 173080663 /nfs/dbraw/zinc/08/06/63/173080663.db2.gz KHWTWCDPNPZFSR-UHFFFAOYSA-N 0 0 226.320 0.879 10 0 BCAERN CN1CCN(CCc2ccccc2N)C(=O)C1=O ZINC000061797534 173082752 /nfs/dbraw/zinc/08/27/52/173082752.db2.gz MQNKDGGPNOUCEO-UHFFFAOYSA-N 0 0 247.298 0.112 10 0 BCAERN CN1CCN(Cc2ccc(N)nc2)C1=O ZINC000052886332 173086377 /nfs/dbraw/zinc/08/63/77/173086377.db2.gz BMGSJAGUTJCKBI-UHFFFAOYSA-N 0 0 206.249 0.531 10 0 BCAERN CN1CCN(N2Cc3cccc(N)c3C2)CC1 ZINC000058010794 173091319 /nfs/dbraw/zinc/09/13/19/173091319.db2.gz IXHGTEJEEXLUJY-UHFFFAOYSA-N 0 0 232.331 0.747 10 0 BCAERN CN1CC[NH2+][C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000076187742 173098181 /nfs/dbraw/zinc/09/81/81/173098181.db2.gz WXXOAFZSUGFTLI-NSHDSACASA-N 0 0 220.272 0.961 10 0 BCAERN CN1CCO[C@@H](CNc2ncncc2Cl)C1 ZINC000163631113 173101473 /nfs/dbraw/zinc/10/14/73/173101473.db2.gz VQHILKGFAOAQFG-QMMMGPOBSA-N 0 0 242.710 0.873 10 0 BCAERN CN1CCO[C@@H](CNc2ncnc3nc[nH]c32)C1 ZINC000108945691 173102667 /nfs/dbraw/zinc/10/26/67/173102667.db2.gz LMRFOXRWHWGYLA-QMMMGPOBSA-N 0 0 248.290 0.095 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@@H]2CCN(C)C2=O)cn1 ZINC000173648095 173120072 /nfs/dbraw/zinc/12/00/72/173120072.db2.gz DWAQBZHKJUHJEV-NWDGAFQWSA-N 0 0 248.330 0.788 10 0 BCAERN CN1CC[C@]([NH2+]Cc2cccs2)(C(=O)[O-])C1 ZINC000061991580 173163193 /nfs/dbraw/zinc/16/31/93/173163193.db2.gz ISZBZMJLBBINDU-LLVKDONJSA-N 0 0 240.328 0.997 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc(N)cc1 ZINC000037269968 173265870 /nfs/dbraw/zinc/26/58/70/173265870.db2.gz IXGZXDIBZUEGLN-UHFFFAOYSA-N 0 0 221.260 0.087 10 0 BCAERN CNC(=O)CN(C)c1cc(N)cc(F)c1 ZINC000037667968 173272630 /nfs/dbraw/zinc/27/26/30/173272630.db2.gz UOIDVPVIARNSAY-UHFFFAOYSA-N 0 0 211.240 0.590 10 0 BCAERN CNC(=O)CN1c2cc(F)ccc2C(=O)C1=O ZINC000019966999 173273451 /nfs/dbraw/zinc/27/34/51/173273451.db2.gz VWIBJDAOPXJUFL-UHFFFAOYSA-N 0 0 236.202 0.101 10 0 BCAERN CNC(=O)CNC(=O)c1ccc(N)cc1C ZINC000044748318 173276680 /nfs/dbraw/zinc/27/66/80/173276680.db2.gz QVKJDCSREMRNEM-UHFFFAOYSA-N 0 0 221.260 0.053 10 0 BCAERN CNC(=O)CNc1ccc(Cl)nn1 ZINC000037207762 173278386 /nfs/dbraw/zinc/27/83/86/173278386.db2.gz ZQSDTCSYHQZXES-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CNC(=O)CNc1ccc(OC)cc1OC ZINC000015294741 173278812 /nfs/dbraw/zinc/27/88/12/173278812.db2.gz ASJWARSEQOPYFJ-UHFFFAOYSA-N 0 0 224.260 0.862 10 0 BCAERN CNC(=O)CNc1ccc2c(c1)OCO2 ZINC000020056465 173278879 /nfs/dbraw/zinc/27/88/79/173278879.db2.gz LTDLLRLELLUWLU-UHFFFAOYSA-N 0 0 208.217 0.573 10 0 BCAERN CNC(=O)CNc1cncc(Cl)n1 ZINC000042291434 173278949 /nfs/dbraw/zinc/27/89/49/173278949.db2.gz ZEUHVYWEDWQZMV-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CNC(=O)COc1cccc(C(N)=S)c1 ZINC000019515801 173279416 /nfs/dbraw/zinc/27/94/16/173279416.db2.gz KXDMDRWYOKOYJP-UHFFFAOYSA-N 0 0 224.285 0.446 10 0 BCAERN CNC(=O)COc1ccccc1[C@H](C)O ZINC000035627116 173279460 /nfs/dbraw/zinc/27/94/60/173279460.db2.gz HLQWCLUXVBLQEA-QMMMGPOBSA-N 0 0 209.245 0.865 10 0 BCAERN CNC(=O)CSc1sc(N)nc1C ZINC000019509788 173280388 /nfs/dbraw/zinc/28/03/88/173280388.db2.gz MEJVWNSSNUCFIC-UHFFFAOYSA-N 0 0 217.319 0.872 10 0 BCAERN CNC(=O)Cn1cc(NCc2cccn2C)cn1 ZINC000050596043 173283995 /nfs/dbraw/zinc/28/39/95/173283995.db2.gz CDQWSNICBVJWBG-UHFFFAOYSA-N 0 0 247.302 0.580 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2ccccc21 ZINC000037225066 173284230 /nfs/dbraw/zinc/28/42/30/173284230.db2.gz OXOHTCRQQZRSSR-UHFFFAOYSA-N 0 0 204.233 0.365 10 0 BCAERN CNC(=O)Cn1ccnc1-c1ccc(N)cc1 ZINC000037974167 173284265 /nfs/dbraw/zinc/28/42/65/173284265.db2.gz ICHSJYPAUDZRGP-UHFFFAOYSA-N 0 0 230.271 0.878 10 0 BCAERN CNC(=O)N1CCC[C@H](Cc2noc(C)n2)C1 ZINC000171530141 173284991 /nfs/dbraw/zinc/28/49/91/173284991.db2.gz NJTSIBJBHPANHY-SECBINFHSA-N 0 0 238.291 0.972 10 0 BCAERN CNC(=O)NC(=O)CSc1ccc(N)nc1 ZINC000037192372 173287739 /nfs/dbraw/zinc/28/77/39/173287739.db2.gz DXMWUYZMJZPLJZ-UHFFFAOYSA-N 0 0 240.288 0.212 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)n1nc(C)c(N)c1C ZINC000020420540 173288002 /nfs/dbraw/zinc/28/80/02/173288002.db2.gz ZFWLBJRRRCYHJT-SSDOTTSWSA-N 0 0 239.279 0.099 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)n1nc(C)cc1C ZINC000104286021 173288305 /nfs/dbraw/zinc/28/83/05/173288305.db2.gz ZBDOLWFFQNTJPN-MRVPVSSYSA-N 0 0 224.264 0.517 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)n1nc(C)c(N)c1C ZINC000020420541 173288699 /nfs/dbraw/zinc/28/86/99/173288699.db2.gz ZFWLBJRRRCYHJT-ZETCQYMHSA-N 0 0 239.279 0.099 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1c(C)cccc1N ZINC000042559863 173294647 /nfs/dbraw/zinc/29/46/47/173294647.db2.gz YIPXLKBYEHUYLP-MRVPVSSYSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@@H](C)NCC(=O)Nc1ccc(C)cc1 ZINC000042569921 173295106 /nfs/dbraw/zinc/29/51/06/173295106.db2.gz OJRHMMTYBGTTQB-SNVBAGLBSA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(N)cc(F)c1 ZINC000042561383 173295564 /nfs/dbraw/zinc/29/55/64/173295564.db2.gz KFRKZEZEPRFUPB-ZCFIWIBFSA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(N)cc1F ZINC000042561118 173295614 /nfs/dbraw/zinc/29/56/14/173295614.db2.gz LCEFUHVUMPBDMR-ZCFIWIBFSA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccnc(C(N)=S)c1 ZINC000061812873 173295689 /nfs/dbraw/zinc/29/56/89/173295689.db2.gz HFJULSJFHATUGF-ZCFIWIBFSA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@@H](C)n1c(N)cc2ccccc2c1=O ZINC000042572802 173295903 /nfs/dbraw/zinc/29/59/03/173295903.db2.gz YOZSWCVFMBXMSQ-MRVPVSSYSA-N 0 0 245.282 0.891 10 0 BCAERN CNC(=O)[C@@H](C)n1cnc2cc(N)ccc21 ZINC000052854938 173296191 /nfs/dbraw/zinc/29/61/91/173296191.db2.gz XJABMPQRSFHQLJ-SSDOTTSWSA-N 0 0 218.260 0.926 10 0 BCAERN CNC(=O)[C@@H](C)Sc1ccc(N)cn1 ZINC000037191716 173296196 /nfs/dbraw/zinc/29/61/96/173296196.db2.gz QHVWWPQESGWRMK-ZCFIWIBFSA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@@H](O)c1cc(F)ccc1F ZINC000077296937 173297206 /nfs/dbraw/zinc/29/72/06/173297206.db2.gz UCXHVTHWFTXTGD-QMMMGPOBSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@H](C)N[C@@H](C)C(=O)Nc1ccccc1 ZINC000042570084 173303020 /nfs/dbraw/zinc/30/30/20/173303020.db2.gz CEZSZHVMZNFQDW-UWVGGRQHSA-N 0 0 249.314 0.738 10 0 BCAERN CNC(=O)[C@H](C)n1c(N)cc2ccccc2c1=O ZINC000042572800 173304324 /nfs/dbraw/zinc/30/43/24/173304324.db2.gz YOZSWCVFMBXMSQ-QMMMGPOBSA-N 0 0 245.282 0.891 10 0 BCAERN CNC(=O)c1cc(-n2ccc(N)n2)ccn1 ZINC000040516793 173309251 /nfs/dbraw/zinc/30/92/51/173309251.db2.gz JKXSKFBADHONCB-UHFFFAOYSA-N 0 0 217.232 0.209 10 0 BCAERN CNC(=O)c1cc(NC[C@@H]2CCOC2)ccn1 ZINC000038094727 173309858 /nfs/dbraw/zinc/30/98/58/173309858.db2.gz AOTKFASMEOYKSD-VIFPVBQESA-N 0 0 235.287 0.890 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cc(OC)n1 ZINC000095719896 173309910 /nfs/dbraw/zinc/30/99/10/173309910.db2.gz CWHPAGNWGYMNNS-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1ccc(N[C@@H]2C[C@@H]2C)nn1 ZINC000074747141 173311142 /nfs/dbraw/zinc/31/11/42/173311142.db2.gz BRARVZDPHDEBGY-POYBYMJQSA-N 0 0 206.249 0.657 10 0 BCAERN CNC(=O)c1cnc(Br)cn1 ZINC000095709436 173312950 /nfs/dbraw/zinc/31/29/50/173312950.db2.gz BXHHIPJCZWKLSU-UHFFFAOYSA-N 0 0 216.038 0.599 10 0 BCAERN CNC(=O)c1cncc(OC2CC2)c1C=O ZINC000095724192 173314001 /nfs/dbraw/zinc/31/40/01/173314001.db2.gz BVKKCMYBINDQBG-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cncc(OC2CC2)c1N ZINC000095719953 173314337 /nfs/dbraw/zinc/31/43/37/173314337.db2.gz KPKLPHUYHYGMPI-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN C[NH2+]CC(=O)N1CC[C@H](C)[C@H](n2ccnc2)C1 ZINC000193132627 173327756 /nfs/dbraw/zinc/32/77/56/173327756.db2.gz NNSICPFDNCZHIQ-WDEREUQCSA-N 0 0 236.319 0.512 10 0 BCAERN C[NH2+]CC(=O)Nc1cc(C(=O)[O-])ccc1C ZINC000037043198 173333199 /nfs/dbraw/zinc/33/31/99/173333199.db2.gz MWKXCEVLEPELJE-UHFFFAOYSA-N 0 0 222.244 0.851 10 0 BCAERN CNCC(=O)OCCc1cc(C)[nH]c1C ZINC000077304067 173334705 /nfs/dbraw/zinc/33/47/05/173334705.db2.gz CVINPVAIJOJDBO-UHFFFAOYSA-N 0 0 210.277 0.937 10 0 BCAERN CNCC(=O)OCCc1ccc2[nH]c(=O)[nH]c2c1 ZINC000077426853 173334825 /nfs/dbraw/zinc/33/48/25/173334825.db2.gz NMNNQTCHTAXBHS-UHFFFAOYSA-N 0 0 249.270 0.161 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] ZINC000042430523 173347995 /nfs/dbraw/zinc/34/79/95/173347995.db2.gz RMACUAKOXRSQLC-NXEZZACHSA-N 0 0 240.303 0.379 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000042430521 173348235 /nfs/dbraw/zinc/34/82/35/173348235.db2.gz RMACUAKOXRSQLC-ZJUUUORDSA-N 0 0 240.303 0.379 10 0 BCAERN CNc1ccc(S(=O)(=O)N[C@H]2C[C@@H]2C)cn1 ZINC000052302260 173480932 /nfs/dbraw/zinc/48/09/32/173480932.db2.gz PAJOFHZYCQBWJZ-CBAPKCEASA-N 0 0 241.316 0.810 10 0 BCAERN CNc1ncc(S(=O)(=O)C(C)C)cn1 ZINC000071494422 173488739 /nfs/dbraw/zinc/48/87/39/173488739.db2.gz DOXRVHDZSDGOLD-UHFFFAOYSA-N 0 0 215.278 0.700 10 0 BCAERN COC(=O)CCCN(C)Cc1ncon1 ZINC000050065140 173534392 /nfs/dbraw/zinc/53/43/92/173534392.db2.gz GFZLVRLWDKKHNL-UHFFFAOYSA-N 0 0 213.237 0.455 10 0 BCAERN COC(=O)CCN(C)C(=O)c1ccoc1 ZINC000042265619 173548901 /nfs/dbraw/zinc/54/89/01/173548901.db2.gz QHXMVOKHMSHDDH-UHFFFAOYSA-N 0 0 211.217 0.915 10 0 BCAERN COC(=O)CCS[C@H]1CCC(=O)N1 ZINC000027557821 173565039 /nfs/dbraw/zinc/56/50/39/173565039.db2.gz OAJUVBGBIRCKFG-ZETCQYMHSA-N 0 0 203.263 0.519 10 0 BCAERN COC(=O)CCS[C@@H]1CCC(=O)N1 ZINC000027557819 173565607 /nfs/dbraw/zinc/56/56/07/173565607.db2.gz OAJUVBGBIRCKFG-SSDOTTSWSA-N 0 0 203.263 0.519 10 0 BCAERN COC(=O)CN(C(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000050063456 173571508 /nfs/dbraw/zinc/57/15/08/173571508.db2.gz CDYQJGKFUDQOEN-VIFPVBQESA-N 0 0 249.332 0.057 10 0 BCAERN COC(=O)CNCc1ccncc1Cl ZINC000083348057 173605735 /nfs/dbraw/zinc/60/57/35/173605735.db2.gz VESVAUDCYIDEPR-UHFFFAOYSA-N 0 0 214.652 0.998 10 0 BCAERN COC(=O)CN[C@@H](C)C(=O)N1CCCCCC1 ZINC000034937931 173606201 /nfs/dbraw/zinc/60/62/01/173606201.db2.gz QKPCYKADXNCTHX-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN COC(=O)COc1cccc(-n2cnnc2)c1 ZINC000040538073 173615149 /nfs/dbraw/zinc/61/51/49/173615149.db2.gz WNYTTWURMLXOCZ-UHFFFAOYSA-N 0 0 233.227 0.819 10 0 BCAERN COC(=O)[C@@]1(Br)CN=CC=C1OC ZINC000095936196 173755927 /nfs/dbraw/zinc/75/59/27/173755927.db2.gz QGAKCASMPVIOQH-MRVPVSSYSA-N 0 0 248.076 0.908 10 0 BCAERN COC(=O)[C@@H]1Cc2cnc(=S)[nH]c2C1 ZINC000217918484 173751600 /nfs/dbraw/zinc/75/16/00/173751600.db2.gz FJIKGFZQOKDQSV-RXMQYKEDSA-N 0 0 210.258 0.653 10 0 BCAERN COC(=O)[C@H](C)N1CCn2ccnc2C1 ZINC000060394381 173779580 /nfs/dbraw/zinc/77/95/80/173779580.db2.gz JIWQMSYRGZOEEO-QMMMGPOBSA-N 0 0 209.249 0.260 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(OC)cc1OC ZINC000057529687 173800092 /nfs/dbraw/zinc/80/00/92/173800092.db2.gz QHQJQIIJBIIUHY-SNVBAGLBSA-N 0 0 239.271 0.747 10 0 BCAERN COC(=O)[C@H]1CCCN1C(=O)N1CCCC1 ZINC000058827381 173811146 /nfs/dbraw/zinc/81/11/46/173811146.db2.gz OYDHBYTVZMUYCK-SECBINFHSA-N 0 0 226.276 0.840 10 0 BCAERN COC(=O)[C@H]1CCN(C(=O)c2ccc(N)cc2)C1 ZINC000095017122 173814206 /nfs/dbraw/zinc/81/42/06/173814206.db2.gz YWTWEZLXTHXGAG-JTQLQIEISA-N 0 0 248.282 0.904 10 0 BCAERN COC(=O)c1c(Br)c(N)nn1C ZINC000082342600 173841132 /nfs/dbraw/zinc/84/11/32/173841132.db2.gz LQQJYQFQEJZEMP-UHFFFAOYSA-N 0 0 234.053 0.551 10 0 BCAERN COC(=O)c1c(N)sc(N)c1C(=O)OC ZINC000039953742 173845084 /nfs/dbraw/zinc/84/50/84/173845084.db2.gz DOMRQXVRNHLERX-UHFFFAOYSA-N 0 0 230.245 0.486 10 0 BCAERN COC(=O)c1cc(C)cc(C(=O)OC)n1 ZINC000098177545 173851302 /nfs/dbraw/zinc/85/13/02/173851302.db2.gz FMIPAXVAQJKQCV-UHFFFAOYSA-N 0 0 209.201 0.963 10 0 BCAERN COC(=O)c1cc2c(nc(N)nc2N)o1 ZINC000075615371 173863011 /nfs/dbraw/zinc/86/30/11/173863011.db2.gz ADMIVLQZXBHIKJ-UHFFFAOYSA-N 0 0 208.177 0.174 10 0 BCAERN COC(=O)c1ccc(Cn2cnc(N)n2)cc1 ZINC000037730193 173880747 /nfs/dbraw/zinc/88/07/47/173880747.db2.gz YEILLTOCCKAKSJ-UHFFFAOYSA-N 0 0 232.243 0.695 10 0 BCAERN COC(C)(C)CC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337799147 173933344 /nfs/dbraw/zinc/93/33/44/173933344.db2.gz XYVDMUAOWYFHED-RKDXNWHRSA-N 0 0 242.319 0.585 10 0 BCAERN COC(C)(C)CC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337799144 173933368 /nfs/dbraw/zinc/93/33/68/173933368.db2.gz XYVDMUAOWYFHED-DTWKUNHWSA-N 0 0 242.319 0.585 10 0 BCAERN COC1=C[C@H](O)C[C@@H]2CCO[C@@]12OC ZINC000256005078 174014124 /nfs/dbraw/zinc/01/41/24/174014124.db2.gz USCXIQPICIHFKB-QXFUBDJGSA-N 0 0 200.234 0.661 10 0 BCAERN COC1=C[C@H](O)C[C@H]2CCO[C@]12OC ZINC000039090701 174014812 /nfs/dbraw/zinc/01/48/12/174014812.db2.gz USCXIQPICIHFKB-MRTMQBJTSA-N 0 0 200.234 0.661 10 0 BCAERN COCC(=O)N(C)Cc1cccc(N)c1 ZINC000048631457 174038258 /nfs/dbraw/zinc/03/82/58/174038258.db2.gz QRVYCJFSDYTEDL-UHFFFAOYSA-N 0 0 208.261 0.874 10 0 BCAERN COCC(=O)N1CCC(Cn2cccn2)CC1 ZINC000062131058 174040052 /nfs/dbraw/zinc/04/00/52/174040052.db2.gz SSAPIAPBXUAFKU-UHFFFAOYSA-N 0 0 237.303 0.768 10 0 BCAERN COCC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000177742917 174040897 /nfs/dbraw/zinc/04/08/97/174040897.db2.gz RWZOWQSVTKEYMF-SNVBAGLBSA-N 0 0 223.276 0.521 10 0 BCAERN COCC(=O)Nc1ccccc1C(N)=S ZINC000019425756 174060541 /nfs/dbraw/zinc/06/05/41/174060541.db2.gz XNENSFGNXSHGGD-UHFFFAOYSA-N 0 0 224.285 0.906 10 0 BCAERN COCC1(C(=O)N2CCC[C@@H]2C(N)=O)CCC1 ZINC000065387233 174085902 /nfs/dbraw/zinc/08/59/02/174085902.db2.gz VVVBWNDLHFRQBU-SECBINFHSA-N 0 0 240.303 0.279 10 0 BCAERN COCCC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116114794 174124692 /nfs/dbraw/zinc/12/46/92/174124692.db2.gz JJSLCKNUNCBLDW-SNVBAGLBSA-N 0 0 237.303 0.773 10 0 BCAERN COCCCOCc1ccc(C(N)=O)cc1N ZINC000037746951 174255026 /nfs/dbraw/zinc/25/50/26/174255026.db2.gz AIVISMKJSYIWRI-UHFFFAOYSA-N 0 0 238.287 0.921 10 0 BCAERN COCCN(C(=O)c1c(C)[nH]nc1N)C1CC1 ZINC000042520003 174269474 /nfs/dbraw/zinc/26/94/74/174269474.db2.gz KJMYVVVIWALRGT-UHFFFAOYSA-N 0 0 238.291 0.551 10 0 BCAERN COCCN(C)C(=O)c1n[nH]c(C)c1N ZINC000050306419 174273273 /nfs/dbraw/zinc/27/32/73/174273273.db2.gz NKKHIHYHPUMXIB-UHFFFAOYSA-N 0 0 212.253 0.019 10 0 BCAERN COCCN(CC(C)C)C(=O)c1c[nH]nc1N ZINC000044412325 174287236 /nfs/dbraw/zinc/28/72/36/174287236.db2.gz YAIHBJDOTQJILS-UHFFFAOYSA-N 0 0 240.307 0.737 10 0 BCAERN COCCN(c1ncc(N)cn1)[C@H](C)COC ZINC000042602801 174302154 /nfs/dbraw/zinc/30/21/54/174302154.db2.gz QJRKQQRVQJUYBP-SECBINFHSA-N 0 0 240.307 0.547 10 0 BCAERN COCCN1CCO[C@@H](Cn2cccn2)C1 ZINC000105889645 174311681 /nfs/dbraw/zinc/31/16/81/174311681.db2.gz UDXOPTBWJSPHMN-LLVKDONJSA-N 0 0 225.292 0.230 10 0 BCAERN COCCN1CCO[C@H](Cn2cccn2)C1 ZINC000105889644 174311736 /nfs/dbraw/zinc/31/17/36/174311736.db2.gz UDXOPTBWJSPHMN-NSHDSACASA-N 0 0 225.292 0.230 10 0 BCAERN COCCNC(=O)CN1CCc2ccc(N)cc21 ZINC000049278623 174320564 /nfs/dbraw/zinc/32/05/64/174320564.db2.gz GXFLRFGLCHZGIR-UHFFFAOYSA-N 0 0 249.314 0.394 10 0 BCAERN COCCNC(=O)COc1cc(F)ccc1N ZINC000049277579 174321364 /nfs/dbraw/zinc/32/13/64/174321364.db2.gz BDLFJSGQWMGIRG-UHFFFAOYSA-N 0 0 242.250 0.549 10 0 BCAERN COCCNC(=O)COc1ccc(N)c(C)c1 ZINC000049277576 174321461 /nfs/dbraw/zinc/32/14/61/174321461.db2.gz DSQOZLQBENOFLK-UHFFFAOYSA-N 0 0 238.287 0.719 10 0 BCAERN COCCNC(=O)[C@@H](C)NCc1ccco1 ZINC000034937524 174325736 /nfs/dbraw/zinc/32/57/36/174325736.db2.gz XKBSEUVZLDITDN-SECBINFHSA-N 0 0 226.276 0.520 10 0 BCAERN COCCNC(=O)Nc1cccn2ncnc12 ZINC000065283957 174325928 /nfs/dbraw/zinc/32/59/28/174325928.db2.gz HRHDYBWZPVNHOB-UHFFFAOYSA-N 0 0 235.247 0.497 10 0 BCAERN COCCNC(=O)c1ccc(N)cc1N ZINC000040292230 174328750 /nfs/dbraw/zinc/32/87/50/174328750.db2.gz DGJULRVHJNPMBI-UHFFFAOYSA-N 0 0 209.249 0.227 10 0 BCAERN COCCNCc1csc(CN(C)C)n1 ZINC000082686663 174335631 /nfs/dbraw/zinc/33/56/31/174335631.db2.gz NGBYQEWLLDQYRP-UHFFFAOYSA-N 0 0 229.349 0.941 10 0 BCAERN COCCNCc1nc2c(C)cccc2c(=O)[nH]1 ZINC000064875649 174337428 /nfs/dbraw/zinc/33/74/28/174337428.db2.gz APDCYUNEJUXOKL-UHFFFAOYSA-N 0 0 247.298 0.968 10 0 BCAERN COCCN[C@H](C(N)=O)c1c(F)cccc1F ZINC000053256860 174338976 /nfs/dbraw/zinc/33/89/76/174338976.db2.gz KIQKBTUCYNKBLK-JTQLQIEISA-N 0 0 244.241 0.727 10 0 BCAERN COCCNc1cncc(C(=O)OC)c1 ZINC000001609447 174341864 /nfs/dbraw/zinc/34/18/64/174341864.db2.gz KOGQBUHEWYZZMX-UHFFFAOYSA-N 0 0 210.233 0.927 10 0 BCAERN COCCOC(=O)c1ccc(N)c(O)c1 ZINC000036221955 174343789 /nfs/dbraw/zinc/34/37/89/174343789.db2.gz NSDAZQAUQHZNKO-UHFFFAOYSA-N 0 0 211.217 0.778 10 0 BCAERN COCCOCC(=O)NC[C@H](O)C(C)(C)C ZINC000324304599 174346106 /nfs/dbraw/zinc/34/61/06/174346106.db2.gz XDPHRGCDWYRDAF-VIFPVBQESA-N 0 0 233.308 0.173 10 0 BCAERN COCCOCC(=O)N[C@@H](C)C(C)C ZINC000041791339 174347013 /nfs/dbraw/zinc/34/70/13/174347013.db2.gz URPBDARTHCLHRR-VIFPVBQESA-N 0 0 203.282 0.810 10 0 BCAERN COC[C@@H](C)C(=O)N1CCOC(C)(C)C1 ZINC000103430296 174435159 /nfs/dbraw/zinc/43/51/59/174435159.db2.gz PLSVMDRSJANBFO-SECBINFHSA-N 0 0 215.293 0.906 10 0 BCAERN COC[C@@H](C)CNC(=O)[C@@]1(OC)CCOC1 ZINC000352419090 174441612 /nfs/dbraw/zinc/44/16/12/174441612.db2.gz LLOFURQVJXOMSC-GXSJLCMTSA-N 0 0 231.292 0.191 10 0 BCAERN COC[C@@H](NC=O)C(=O)NCc1ccccc1 ZINC000026672665 174481129 /nfs/dbraw/zinc/48/11/29/174481129.db2.gz KTHBFAPBLPKOQW-LLVKDONJSA-N 0 0 236.271 0.064 10 0 BCAERN CO[C@@H](C)CN(C(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000353894888 174692032 /nfs/dbraw/zinc/69/20/32/174692032.db2.gz KESCMXZQFSHTMS-VHSXEESVSA-N 0 0 242.319 0.394 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2cccnc2)C1 ZINC000345488299 174776524 /nfs/dbraw/zinc/77/65/24/174776524.db2.gz SKCNWXJWOJBJCL-GHMZBOCLSA-N 0 0 236.271 0.303 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC(F)F)CCOC1 ZINC000355500162 174790475 /nfs/dbraw/zinc/79/04/75/174790475.db2.gz PFNNTFUPZYKTFJ-VIFPVBQESA-N 0 0 223.219 0.515 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H](C)SC)CCOC1 ZINC000353601730 174791351 /nfs/dbraw/zinc/79/13/51/174791351.db2.gz LLSMTKFXSDXEJO-WPRPVWTQSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@@]1(C(=O)N2CCC(CO)CC2)CCOC1 ZINC000356397379 174791670 /nfs/dbraw/zinc/79/16/70/174791670.db2.gz PPMHTXPFGNZURP-LBPRGKRZSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2nccn2C)C1 ZINC000309312811 174905707 /nfs/dbraw/zinc/90/57/07/174905707.db2.gz XPIXBORDCNZIRZ-ZJUUUORDSA-N 0 0 225.292 0.002 10 0 BCAERN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H](C)O[C@@H]1OC ZINC000077302758 174906998 /nfs/dbraw/zinc/90/69/98/174906998.db2.gz HLLZDTWLBNXZFP-KBDSZGMXSA-N 0 0 232.276 0.913 10 0 in-vitro BCAERN CO[C@](C)(CNC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000336708309 174910452 /nfs/dbraw/zinc/91/04/52/174910452.db2.gz MEUNMKNWQGPINA-QPUJVOFHSA-N 0 0 240.303 0.054 10 0 BCAERN CO[C@]1(C(=O)NCC=C(C)C)CCOC1 ZINC000276714231 174911618 /nfs/dbraw/zinc/91/16/18/174911618.db2.gz QWDCOGLNAQOMTM-LLVKDONJSA-N 0 0 213.277 0.874 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CCCS2)CCOC1 ZINC000352985029 174912020 /nfs/dbraw/zinc/91/20/20/174912020.db2.gz DZFQXWWUESOGAY-GXSJLCMTSA-N 0 0 245.344 0.804 10 0 BCAERN CO[C@]1(C(=O)NC[C@](C)(O)C2CC2)CCOC1 ZINC000356296070 174912866 /nfs/dbraw/zinc/91/28/66/174912866.db2.gz KLNAWMYGPPYSEG-NWDGAFQWSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2C[C@H](O)C2(C)C)CCOC1 ZINC000356796396 174913226 /nfs/dbraw/zinc/91/32/26/174913226.db2.gz OLIQZGXFNUSKDL-HOTUBEGUSA-N 0 0 243.303 0.068 10 0 BCAERN COc1c(C)cc(S(N)(=O)=O)cc1N ZINC000011736748 174923412 /nfs/dbraw/zinc/92/34/12/174923412.db2.gz FTGWSOLSCUMNTC-UHFFFAOYSA-N 0 0 216.262 0.233 10 0 BCAERN COc1cc(OC)c([C@H](N)C(N)=O)cc1OC ZINC000037514989 175007829 /nfs/dbraw/zinc/00/78/29/175007829.db2.gz KQQMRSPVTMTHPK-JTQLQIEISA-N 0 0 240.259 0.198 10 0 BCAERN COc1cc(OC)cc([C@H]2NCCNC2=O)c1 ZINC000051924994 175011165 /nfs/dbraw/zinc/01/11/65/175011165.db2.gz JPHBBDFLKAWBBD-LLVKDONJSA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc(C(=O)N(C)OC)c(N)c1 ZINC000096300497 175054936 /nfs/dbraw/zinc/05/49/36/175054936.db2.gz RFBWPJRGAVYPLX-UHFFFAOYSA-N 0 0 210.233 0.911 10 0 BCAERN COc1ccc(C2=C[C@H](CO)OC2=O)cc1 ZINC000006484242 175085242 /nfs/dbraw/zinc/08/52/42/175085242.db2.gz VRMMBJZNCKTCAR-SNVBAGLBSA-N 0 0 220.224 0.996 10 0 BCAERN COc1ccc(CC[NH2+]CC(=O)[O-])cc1OC ZINC000020376314 175091493 /nfs/dbraw/zinc/09/14/93/175091493.db2.gz UIGMUCGWMWPCRB-UHFFFAOYSA-N 0 0 239.271 0.921 10 0 BCAERN COc1ccc(CN2CCO[C@@H](CO)C2)cc1 ZINC000015019594 175100750 /nfs/dbraw/zinc/10/07/50/175100750.db2.gz HVPRJXOJEIEPHL-CYBMUJFWSA-N 0 0 237.299 0.888 10 0 BCAERN COc1ccc(F)cc1CCOC(=O)CN ZINC000077340812 175128518 /nfs/dbraw/zinc/12/85/18/175128518.db2.gz QMADOTBUUBUYQZ-UHFFFAOYSA-N 0 0 227.235 0.879 10 0 BCAERN COc1ccc(N)cc1Cn1cnnc1 ZINC000054405074 175138421 /nfs/dbraw/zinc/13/84/21/175138421.db2.gz OKMOLNDWTJFEKL-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN COc1ccc(N)cc1NS(=O)(=O)N(C)C ZINC000020257538 175138602 /nfs/dbraw/zinc/13/86/02/175138602.db2.gz GJHOPACHVWCAJQ-UHFFFAOYSA-N 0 0 245.304 0.496 10 0 BCAERN COc1ccc(N2CCCS2(=O)=O)c(N)c1 ZINC000019414569 175139463 /nfs/dbraw/zinc/13/94/63/175139463.db2.gz CGWDWNMJMBCOFN-UHFFFAOYSA-N 0 0 242.300 0.817 10 0 BCAERN COc1ccc(NC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000110342576 175147790 /nfs/dbraw/zinc/14/77/90/175147790.db2.gz MGCYEZDEKHMHPC-SSDOTTSWSA-N 0 0 235.243 0.165 10 0 BCAERN COc1ccc(NCC(=O)N(C)C)cn1 ZINC000055411268 175149743 /nfs/dbraw/zinc/14/97/43/175149743.db2.gz JTBHPILULJAMTJ-UHFFFAOYSA-N 0 0 209.249 0.590 10 0 BCAERN COc1ccc(N[C@H]2CC(=O)NC2=O)cc1C ZINC000103346543 175155757 /nfs/dbraw/zinc/15/57/57/175155757.db2.gz DHLNZONSERZOMR-VIFPVBQESA-N 0 0 234.255 0.831 10 0 BCAERN COc1ccc(OC)c(C[C@@H](C[NH3+])C(=O)[O-])c1 ZINC000011979316 175166568 /nfs/dbraw/zinc/16/65/68/175166568.db2.gz QMAVJLLJGFZIKV-VIFPVBQESA-N 0 0 239.271 0.906 10 0 BCAERN COc1ccc(OC)c(NCC(N)=O)c1 ZINC000020046527 175167148 /nfs/dbraw/zinc/16/71/48/175167148.db2.gz SJXJVTJRBAGPMM-UHFFFAOYSA-N 0 0 210.233 0.601 10 0 BCAERN COc1ccc(OC)c([C@@H](N)C(N)=O)c1 ZINC000037870625 175167934 /nfs/dbraw/zinc/16/79/34/175167934.db2.gz QQRLGURVNNQHEH-SECBINFHSA-N 0 0 210.233 0.189 10 0 BCAERN COc1ccc(S(=O)(=O)NC2CC2)c(N)c1 ZINC000020021010 175174400 /nfs/dbraw/zinc/17/44/00/175174400.db2.gz URHHJZURMQWHQU-UHFFFAOYSA-N 0 0 242.300 0.718 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)cc1C ZINC000041233943 175185329 /nfs/dbraw/zinc/18/53/29/175185329.db2.gz MUGPFFMXYPHDKO-NSHDSACASA-N 0 0 220.272 0.764 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)cc1O ZINC000084554300 175185715 /nfs/dbraw/zinc/18/57/15/175185715.db2.gz MBEXVUZHVKINRE-JTQLQIEISA-N 0 0 222.244 0.161 10 0 BCAERN COc1ccc([C@H](O)C(N)=O)c(Cl)c1 ZINC000077307773 175193334 /nfs/dbraw/zinc/19/33/34/175193334.db2.gz CNEDWIOWAJYXKG-QMMMGPOBSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc2[nH]c(S(N)(=O)=O)cc2c1 ZINC000027868487 175202182 /nfs/dbraw/zinc/20/21/82/175202182.db2.gz ZRYYCTSRCVQELV-UHFFFAOYSA-N 0 0 226.257 0.824 10 0 BCAERN COc1ccc2c(c1)C(=O)C(=O)N2CC(C)=O ZINC000050131629 175206621 /nfs/dbraw/zinc/20/66/21/175206621.db2.gz GEYULVAYWUEEDT-UHFFFAOYSA-N 0 0 233.223 0.814 10 0 BCAERN COc1ccc2c(c1)CC(=O)N2C(N)=O ZINC000034113284 175207942 /nfs/dbraw/zinc/20/79/42/175207942.db2.gz YKASTVUWOMEEMG-UHFFFAOYSA-N 0 0 206.201 0.663 10 0 BCAERN COc1ccc2c(c1)C[C@@]([NH3+])(C(=O)[O-])CC2 ZINC000095761706 175210990 /nfs/dbraw/zinc/21/09/90/175210990.db2.gz YALMZDXHYAGSQW-GFCCVEGCSA-N 0 0 221.256 0.966 10 0 BCAERN COc1ccc2c(c1)[C@H](C(=O)[O-])[NH2+]CC2 ZINC000074183255 175215429 /nfs/dbraw/zinc/21/54/29/175215429.db2.gz QNHCBGVIUHXVHP-SNVBAGLBSA-N 0 0 207.229 0.967 10 0 BCAERN COc1ccc2c(c1)[C@H](N)[C@@H](C)S2(=O)=O ZINC000043636484 175216256 /nfs/dbraw/zinc/21/62/56/175216256.db2.gz JTBTXVKLJBBBIY-LHLIQPBNSA-N 0 0 227.285 0.871 10 0 BCAERN COc1cccc(-c2cc(=O)[nH]c(NN)n2)c1 ZINC000072417250 175233353 /nfs/dbraw/zinc/23/33/53/175233353.db2.gz SKHIEHWNYSOSKK-UHFFFAOYSA-N 0 0 232.243 0.731 10 0 BCAERN COc1cccc(CC[NH2+]CC(=O)[O-])c1 ZINC000057495814 175252724 /nfs/dbraw/zinc/25/27/24/175252724.db2.gz XBAAXBIBYXWEAP-UHFFFAOYSA-N 0 0 209.245 0.912 10 0 BCAERN COc1cccc(CNC(=O)c2nonc2N)c1 ZINC000049834431 175263332 /nfs/dbraw/zinc/26/33/32/175263332.db2.gz SGNYPELOUWXHRD-UHFFFAOYSA-N 0 0 248.242 0.590 10 0 BCAERN COc1cccc(CSC[C@@H](O)CO)n1 ZINC000086660858 175270704 /nfs/dbraw/zinc/27/07/04/175270704.db2.gz UPXPZVBOUGNZLR-VIFPVBQESA-N 0 0 229.301 0.677 10 0 BCAERN COc1cccc(C[C@H]2NCCNC2=O)c1 ZINC000071522366 175272114 /nfs/dbraw/zinc/27/21/14/175272114.db2.gz WFWZHYFXRAQLRN-LLVKDONJSA-N 0 0 220.272 0.326 10 0 BCAERN COc1cccc(NCCN2CCOCC2)n1 ZINC000104114574 175277814 /nfs/dbraw/zinc/27/78/14/175277814.db2.gz YZXHTFJTCRNAOU-UHFFFAOYSA-N 0 0 237.303 0.834 10 0 BCAERN COc1cccc(S(C)(=O)=O)c1NN ZINC000015443381 175284903 /nfs/dbraw/zinc/28/49/03/175284903.db2.gz CDBTYCOPGCMITB-UHFFFAOYSA-N 0 0 216.262 0.384 10 0 BCAERN COc1cccc([C@@H]2CNCCS2(=O)=O)c1 ZINC000071550676 175290948 /nfs/dbraw/zinc/29/09/48/175290948.db2.gz GHWMNRCXWOOIKH-NSHDSACASA-N 0 0 241.312 0.754 10 0 BCAERN COc1cccc([C@H]([NH3+])[C@@H](O)C(=O)[O-])c1OC ZINC000105654277 175294965 /nfs/dbraw/zinc/29/49/65/175294965.db2.gz WIZUAKGGDWVKLC-DTWKUNHWSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cccc([C@H](O)C[NH2+]CC(=O)[O-])c1 ZINC000071695996 175295330 /nfs/dbraw/zinc/29/53/30/175295330.db2.gz CTHNWCCREUJQBF-SNVBAGLBSA-N 0 0 225.244 0.403 10 0 BCAERN COc1ccccc1-c1cc(=O)[nH]c(NN)n1 ZINC000072417251 175308516 /nfs/dbraw/zinc/30/85/16/175308516.db2.gz KGGBPCLLOFWFBY-UHFFFAOYSA-N 0 0 232.243 0.731 10 0 BCAERN COc1ccccc1C(=O)NCC(N)=S ZINC000040349474 175318284 /nfs/dbraw/zinc/31/82/84/175318284.db2.gz AXNLTTNUQJQXLO-UHFFFAOYSA-N 0 0 224.285 0.711 10 0 BCAERN COc1ccccc1OS(=O)(=O)N(C)C ZINC000045929464 175341916 /nfs/dbraw/zinc/34/19/16/175341916.db2.gz DJVWDJPAALBNLJ-UHFFFAOYSA-N 0 0 231.273 0.880 10 0 BCAERN COc1ccccc1O[C@@H](C[NH3+])C(=O)[O-] ZINC000077304454 175342744 /nfs/dbraw/zinc/34/27/44/175342744.db2.gz FTDUOIQFMNTGJY-VIFPVBQESA-N 0 0 211.217 0.486 10 0 BCAERN COc1ccccc1[C@@H](O)Cn1cnccc1=O ZINC000104282730 175347792 /nfs/dbraw/zinc/34/77/92/175347792.db2.gz XCLHMJQQGQBDNQ-NSHDSACASA-N 0 0 246.266 0.986 10 0 BCAERN COc1ccccc1[C@H](O)[C@@H]([NH3+])C(=O)[O-] ZINC000076643313 175354249 /nfs/dbraw/zinc/35/42/49/175354249.db2.gz YMOXGPJHSKTSCA-BDAKNGLRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1ccccc1[C@H]1CS(=O)(=O)CCN1 ZINC000070674913 175355347 /nfs/dbraw/zinc/35/53/47/175355347.db2.gz VIYHCSJMHOONSE-SNVBAGLBSA-N 0 0 241.312 0.754 10 0 BCAERN COc1ccccc1[C@]1(C)NCCNC1=O ZINC000051924565 175355934 /nfs/dbraw/zinc/35/59/34/175355934.db2.gz NODVYOXYZCERPV-LBPRGKRZSA-N 0 0 220.272 0.630 10 0 BCAERN COc1cncc(OC2CC2)c1S(N)(=O)=O ZINC000095731162 175386612 /nfs/dbraw/zinc/38/66/12/175386612.db2.gz NZIJODXCYVGISS-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1nc(-n2nc(C)nc2C)ccc1N ZINC000041062632 175388564 /nfs/dbraw/zinc/38/85/64/175388564.db2.gz JCMXMNWSPHEQSC-UHFFFAOYSA-N 0 0 219.248 0.870 10 0 BCAERN COc1nc(Cl)nc(NCc2cn[nH]c2)n1 ZINC000061514177 175392530 /nfs/dbraw/zinc/39/25/30/175392530.db2.gz SFNNVDQTEJYMCF-UHFFFAOYSA-N 0 0 240.654 0.869 10 0 BCAERN COc1nc(Cl)nc(NC[C@H](C)O)n1 ZINC000061514036 175392926 /nfs/dbraw/zinc/39/29/26/175392926.db2.gz ANUJZFGXWKLTST-BYPYZUCNSA-N 0 0 218.644 0.326 10 0 BCAERN COc1nc(N[C@@H]2C[C@H]2C)nc(OC)n1 ZINC000061451994 175395319 /nfs/dbraw/zinc/39/53/19/175395319.db2.gz RRLGQPOGDVGZRN-PHDIDXHHSA-N 0 0 210.237 0.709 10 0 BCAERN COc1nc(N[C@H]2C[C@H]2C)nc(OC)n1 ZINC000061451990 175395368 /nfs/dbraw/zinc/39/53/68/175395368.db2.gz RRLGQPOGDVGZRN-RITPCOANSA-N 0 0 210.237 0.709 10 0 BCAERN COc1nc(Sc2nc[nH]n2)ccc1N ZINC000037077786 175396417 /nfs/dbraw/zinc/39/64/17/175396417.db2.gz CDRUCENVMACWHP-UHFFFAOYSA-N 0 0 223.261 0.942 10 0 BCAERN COc1ncnc(NC[C@H]2CCCO2)c1N ZINC000082488201 175413936 /nfs/dbraw/zinc/41/39/36/175413936.db2.gz ILEXEKHASRGZQJ-SSDOTTSWSA-N 0 0 224.264 0.658 10 0 BCAERN CS(=O)(=O)Nc1ccc(N)c(O)c1 ZINC000039191651 175432874 /nfs/dbraw/zinc/43/28/74/175432874.db2.gz VYDPRCVFUUVNQS-UHFFFAOYSA-N 0 0 202.235 0.346 10 0 BCAERN CS(=O)(=O)c1c(N)c(F)ccc1F ZINC000075926654 175436764 /nfs/dbraw/zinc/43/67/64/175436764.db2.gz KQMSKZFFTQLMOV-UHFFFAOYSA-N 0 0 207.201 0.951 10 0 BCAERN CSCCCC(=O)N1CCO[C@@H](CO)C1 ZINC000339942780 175470163 /nfs/dbraw/zinc/47/01/63/175470163.db2.gz XVSXBNZCPJDPFN-SECBINFHSA-N 0 0 233.333 0.349 10 0 BCAERN CS[C@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336237174 175568939 /nfs/dbraw/zinc/56/89/39/175568939.db2.gz QNRXFDQZMCSWCA-YUMQZZPRSA-N 0 0 228.317 0.086 10 0 BCAERN C[C@@H](C(N)=O)N1CC(F)(F)C(F)(F)C1 ZINC000306249665 175630210 /nfs/dbraw/zinc/63/02/10/175630210.db2.gz YBCCMYHZJBEMFT-BYPYZUCNSA-N 0 0 214.162 0.446 10 0 BCAERN C[C@@H](CO)NC(=O)N[C@H]1COc2ccccc21 ZINC000195198380 175753697 /nfs/dbraw/zinc/75/36/97/175753697.db2.gz VZRPHQSNMWRTSD-WPRPVWTQSA-N 0 0 236.271 0.800 10 0 BCAERN C[C@@H](Cn1cc(Br)c(N)n1)C(N)=O ZINC000040516267 175778527 /nfs/dbraw/zinc/77/85/27/175778527.db2.gz DBSZJDNXTKDHRG-BYPYZUCNSA-N 0 0 247.096 0.349 10 0 BCAERN C[C@@H]([NH3+])C(=O)NCc1ccc(C(=O)[O-])cc1 ZINC000040473877 175798240 /nfs/dbraw/zinc/79/82/40/175798240.db2.gz GECPUNCMWIIXHV-SSDOTTSWSA-N 0 0 222.244 0.348 10 0 BCAERN C[C@@H]([NH3+])CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472255 175803015 /nfs/dbraw/zinc/80/30/15/175803015.db2.gz QPDXNFFTXHCZRM-HTQZYQBOSA-N 0 0 214.265 0.189 10 0 BCAERN C[C@@H](NC(=O)Cn1cc(N)cn1)C1CC1 ZINC000035732582 175834592 /nfs/dbraw/zinc/83/45/92/175834592.db2.gz GTZPRCJDJYXYDK-SSDOTTSWSA-N 0 0 208.265 0.380 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)c1cccc(O)c1 ZINC000112466960 175843896 /nfs/dbraw/zinc/84/38/96/175843896.db2.gz GFRQZNMENOXIKT-SCZZXKLOSA-N 0 0 248.282 0.706 10 0 BCAERN C[C@@H](NC(=O)[C@H](N)CC(N)=O)C1CCCCC1 ZINC000052342232 175845369 /nfs/dbraw/zinc/84/53/69/175845369.db2.gz LPRWVKXNFHTWIL-PSASIEDQSA-N 0 0 241.335 0.274 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)c[nH]1)[C@H]1CCCO1 ZINC000036863164 175847944 /nfs/dbraw/zinc/84/79/44/175847944.db2.gz MSBGOPWWHCPKEP-GMSGAONNSA-N 0 0 223.276 0.894 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)c(F)c1)C(N)=O ZINC000054405475 175848529 /nfs/dbraw/zinc/84/85/29/175848529.db2.gz PLGGHESOPRHWSA-RXMQYKEDSA-N 0 0 225.223 0.012 10 0 BCAERN C[C@@H](Nc1ncnc2ccccc21)C(N)=O ZINC000037489130 175939221 /nfs/dbraw/zinc/93/92/21/175939221.db2.gz FCLXCKYPDBUYLT-SSDOTTSWSA-N 0 0 216.244 0.916 10 0 BCAERN C[C@@H](O)CN(C)C(=O)c1cc(N)cn1C ZINC000051816970 175964750 /nfs/dbraw/zinc/96/47/50/175964750.db2.gz MOOFYNDJGOMQSC-SSDOTTSWSA-N 0 0 211.265 0.060 10 0 BCAERN C[C@@H](O)CNS(=O)(=O)/C=C/c1ccccc1 ZINC000035611335 175981027 /nfs/dbraw/zinc/98/10/27/175981027.db2.gz KBUMKLLPKUFYBZ-QROSGCPLSA-N 0 0 241.312 0.958 10 0 BCAERN C[C@@H](O)c1nc2cc(N)ccc2n1CC(N)=O ZINC000053736168 176000736 /nfs/dbraw/zinc/00/07/36/176000736.db2.gz KJWBTVFZXLAMIQ-ZCFIWIBFSA-N 0 0 234.259 0.157 10 0 BCAERN C[C@@H](Oc1cc2c(cc1C=O)OCO2)C(N)=O ZINC000042875478 176003834 /nfs/dbraw/zinc/00/38/34/176003834.db2.gz AACRRMDEUZJRCU-ZCFIWIBFSA-N 0 0 237.211 0.480 10 0 BCAERN C[C@@H](Oc1cccc(S(C)(=O)=O)c1)C(N)=O ZINC000061679890 176004788 /nfs/dbraw/zinc/00/47/88/176004788.db2.gz NIJZOVRMMAZEKD-SSDOTTSWSA-N 0 0 243.284 0.343 10 0 BCAERN C[C@@H](Oc1ccccc1N)C(=O)NC(N)=O ZINC000037985373 176006427 /nfs/dbraw/zinc/00/64/27/176006427.db2.gz FQJBKMMDDINOLK-ZCFIWIBFSA-N 0 0 223.232 0.231 10 0 BCAERN C[C@@H](c1ccco1)n1c(N)cc(=O)[nH]c1=O ZINC000035739434 176032502 /nfs/dbraw/zinc/03/25/02/176032502.db2.gz SZWNTPKOJQLJKT-LURJTMIESA-N 0 0 221.216 0.321 10 0 BCAERN C[C@@H]1CCCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037471426 176075749 /nfs/dbraw/zinc/07/57/49/176075749.db2.gz IRZSAQNLPVHJFK-SSDOTTSWSA-N 0 0 244.320 0.555 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2ccc(N)nn2)C1 ZINC000050697805 176095244 /nfs/dbraw/zinc/09/52/44/176095244.db2.gz MITBTTANTJETHE-MRVPVSSYSA-N 0 0 220.276 0.931 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2nonc2N)[C@@H]1C ZINC000054432663 176097151 /nfs/dbraw/zinc/09/71/51/176097151.db2.gz IMVHJVQIXHTWRW-RNFRBKRXSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1cccnc1N ZINC000050631130 176110866 /nfs/dbraw/zinc/11/08/66/176110866.db2.gz SJNMXSPSQGODTQ-MRVPVSSYSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH2+]CC(=O)[O-] ZINC000035385529 176114173 /nfs/dbraw/zinc/11/41/73/176114173.db2.gz RPTVEXZZOXMQLF-RKDXNWHRSA-N 0 0 228.292 0.450 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000103365963 176115851 /nfs/dbraw/zinc/11/58/51/176115851.db2.gz PEGSFMUTVAKJCW-OPRDCNLKSA-N 0 0 224.304 0.912 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@@H](N)CC(N)=O)C1 ZINC000227801502 176118298 /nfs/dbraw/zinc/11/82/98/176118298.db2.gz BJLHFVHBFWRVHF-BBBLOLIVSA-N 0 0 241.335 0.132 10 0 BCAERN C[C@@H]1CCC[C@@](CO)([NH2+]CC(=O)[O-])C1 ZINC000053126436 176133403 /nfs/dbraw/zinc/13/34/03/176133403.db2.gz QQQJOBMKMBMYKH-PSASIEDQSA-N 0 0 201.266 0.602 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NC[C@]1(O)CCOC1 ZINC000300360556 176146910 /nfs/dbraw/zinc/14/69/10/176146910.db2.gz UJIWEEXUKLFZRJ-CKYFFXLPSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@@H]1CCC[C@](C(=O)[O-])([NH+]2CCNCC2)C1 ZINC000037963252 176151203 /nfs/dbraw/zinc/15/12/03/176151203.db2.gz DYVZKSXDABQPBF-PWSUYJOCSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@@H]1CCN(C(=O)C2=NNC(=O)CC2)C[C@@H]1C ZINC000161741620 176154531 /nfs/dbraw/zinc/15/45/31/176154531.db2.gz PHEQHDYEIXZFKO-BDAKNGLRSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1CCN(c2ncc(N)cc2C(N)=O)C1 ZINC000042139448 176182521 /nfs/dbraw/zinc/18/25/21/176182521.db2.gz OOHDYMFARQMDCN-SSDOTTSWSA-N 0 0 220.276 0.609 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCCCO)O1 ZINC000351740029 176194421 /nfs/dbraw/zinc/19/44/21/176194421.db2.gz BBNQATAEBWMYEY-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2cc[nH]n2)O1 ZINC000336539243 176219466 /nfs/dbraw/zinc/21/94/66/176219466.db2.gz MHNSDOPQAJAHNR-PSASIEDQSA-N 0 0 223.276 0.936 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)N[C@@H]2CC[S@@](=O)C2)C1 ZINC000333069740 176232237 /nfs/dbraw/zinc/23/22/37/176232237.db2.gz OOUXTIGIEXTGHS-MQPMOYQSSA-N 0 0 244.360 0.995 10 0 BCAERN C[C@@H]1CN(C(=O)C2=NNC(=O)CC2)CCS1 ZINC000122495056 176243083 /nfs/dbraw/zinc/24/30/83/176243083.db2.gz PXFKPWPEVMJQNQ-SSDOTTSWSA-N 0 0 241.316 0.216 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2cc[nH]n2)C[C@@H](C)O1 ZINC000120594819 176248688 /nfs/dbraw/zinc/24/86/88/176248688.db2.gz PVYFIGNIVCYRIB-RKDXNWHRSA-N 0 0 223.276 0.588 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2cc[nH]n2)CCS1 ZINC000173133613 176249098 /nfs/dbraw/zinc/24/90/98/176249098.db2.gz YWWYCNALDPQXIS-MRVPVSSYSA-N 0 0 225.317 0.916 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]([NH3+])C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000104217593 176253936 /nfs/dbraw/zinc/25/39/36/176253936.db2.gz RTYDTSOQEGKTSK-HRDYMLBCSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc(F)cc2[O-])C[C@H]1[NH3+] ZINC000235352239 176261013 /nfs/dbraw/zinc/26/10/13/176261013.db2.gz MQHRRJSZCQZVDX-GMSGAONNSA-N 0 0 238.262 0.951 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)[C@H](C)CO1 ZINC000055185526 176265381 /nfs/dbraw/zinc/26/53/81/176265381.db2.gz MXZJRRXXBLGLTD-RNFRBKRXSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@@H]1CN(CC(=O)Nc2ccccc2N)CCO1 ZINC000022151383 176285311 /nfs/dbraw/zinc/28/53/11/176285311.db2.gz NDPKRDSUQVPJEP-SNVBAGLBSA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H]1C[N@H+](CCCC(=O)N(C)C)C[C@@H]1C(=O)[O-] ZINC000104189525 176288412 /nfs/dbraw/zinc/28/84/12/176288412.db2.gz JURJCOUSZYZAFB-ZJUUUORDSA-N 0 0 242.319 0.507 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1cc(N)ccn1 ZINC000050702765 176334919 /nfs/dbraw/zinc/33/49/19/176334919.db2.gz ZMKIQIWJDPVNIF-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000305860320 176338789 /nfs/dbraw/zinc/33/87/89/176338789.db2.gz FSIJMEFOGINZPF-NOOOWODRSA-N 0 0 241.331 0.936 10 0 BCAERN C[C@@H]1CSC(NCC(=O)NC2CC2)=N1 ZINC000036782640 176349457 /nfs/dbraw/zinc/34/94/57/176349457.db2.gz MJMFMMBBJLYDAT-ZCFIWIBFSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1CSC(NCCn2ccnc2)=[NH+]1 ZINC000042542223 176349463 /nfs/dbraw/zinc/34/94/63/176349463.db2.gz DVESUHTWVCOCTO-MRVPVSSYSA-N 0 0 210.306 0.964 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CCc1cnn(C)c1 ZINC000171046988 176399245 /nfs/dbraw/zinc/39/92/45/176399245.db2.gz ORPXLULKMJBBFX-SCZZXKLOSA-N 0 0 207.277 0.877 10 0 BCAERN C[C@@H]1C[C@H]1NS(=O)(=O)c1ccnc(N)c1 ZINC000052302717 176446990 /nfs/dbraw/zinc/44/69/90/176446990.db2.gz SLKUULQXTCXVRC-HTRCEHHLSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CC1(C)C ZINC000337757723 176454897 /nfs/dbraw/zinc/45/48/97/176454897.db2.gz XXRWPKRUIVMQFS-CIUDSAMLSA-N 0 0 224.304 0.816 10 0 BCAERN C[C@@]1(NCc2csnn2)CCS(=O)(=O)C1 ZINC000036945260 176540798 /nfs/dbraw/zinc/54/07/98/176540798.db2.gz INHKIIUXWYDVCW-MRVPVSSYSA-N 0 0 247.345 0.205 10 0 BCAERN C[C@H](CCO)CNc1nccnc1N(C)C ZINC000302185798 176632940 /nfs/dbraw/zinc/63/29/40/176632940.db2.gz HSSBCWKVBXVSPD-SECBINFHSA-N 0 0 224.308 0.973 10 0 BCAERN C[C@H](C[NH3+])C(=O)N(CC(=O)[O-])c1ccccc1 ZINC000054343209 176655728 /nfs/dbraw/zinc/65/57/28/176655728.db2.gz APSYNJACXIGMHV-SECBINFHSA-N 0 0 236.271 0.699 10 0 BCAERN C[C@H](NC(=O)c1nn(C)cc1N)c1cnn(C)c1 ZINC000002537304 176823213 /nfs/dbraw/zinc/82/32/13/176823213.db2.gz JEOLGJJDVHZPPD-ZETCQYMHSA-N 0 0 248.290 0.227 10 0 BCAERN C[C@H](NS(C)(=O)=O)c1ccccc1N ZINC000037178794 176887155 /nfs/dbraw/zinc/88/71/55/176887155.db2.gz WFPSFYQXLXVSAK-ZETCQYMHSA-N 0 0 214.290 0.879 10 0 BCAERN C[C@H](NC1N=NC(=S)S1)C(=O)N(C)C ZINC000042572154 176941171 /nfs/dbraw/zinc/94/11/71/176941171.db2.gz KEZUPFAZFJNBPJ-BYPYZUCNSA-N 0 0 232.334 0.715 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cc(N)c(F)cc1F ZINC000051817351 176970122 /nfs/dbraw/zinc/97/01/22/176970122.db2.gz FMWHNHPYQWFZID-LURJTMIESA-N 0 0 244.241 1.000 10 0 BCAERN C[C@H](O)CN(C)c1ccc(N)cc1C(N)=O ZINC000051843383 176973834 /nfs/dbraw/zinc/97/38/34/176973834.db2.gz IQCFRQUVSXVBLJ-ZETCQYMHSA-N 0 0 223.276 0.185 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCCO1)[C@H](C)O ZINC000306742987 177004335 /nfs/dbraw/zinc/00/43/35/177004335.db2.gz GPFQCJAGYWBYRF-VGMNWLOBSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000004760880 177007831 /nfs/dbraw/zinc/00/78/31/177007831.db2.gz CNVHWCWOUHXSLK-WCBMZHEXSA-N 0 0 209.245 0.610 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCO[C@@H]1C ZINC000306887138 177011116 /nfs/dbraw/zinc/01/11/16/177011116.db2.gz UANOKDTZSDRTRU-RBXMUDONSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCCS1 ZINC000307271840 177011311 /nfs/dbraw/zinc/01/13/11/177011311.db2.gz ISKKXNPLKNJPLQ-BIIVOSGPSA-N 0 0 203.307 0.768 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cncs1 ZINC000307691717 177011607 /nfs/dbraw/zinc/01/16/07/177011607.db2.gz QAMNPBOIKPWXOY-WDSKDSINSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](CO)NC(=O)OCc1ccccc1 ZINC000098088112 177013404 /nfs/dbraw/zinc/01/34/04/177013404.db2.gz KHJJQBXHWBLXPU-ONGXEEELSA-N 0 0 239.271 0.655 10 0 BCAERN C[C@H](O)c1ccccc1NC(=O)[C@H]1CCC(=O)N1 ZINC000049549543 177018255 /nfs/dbraw/zinc/01/82/55/177018255.db2.gz GGJHZYFLRGQDFQ-GZMMTYOYSA-N 0 0 248.282 0.957 10 0 BCAERN C[C@H](OC(=O)c1ccc(N)cc1)C(N)=O ZINC000041041664 177020195 /nfs/dbraw/zinc/02/01/95/177020195.db2.gz PYVATVBJLGPVAC-LURJTMIESA-N 0 0 208.217 0.299 10 0 BCAERN C[C@H](OC(=O)c1sccc1N)C(=O)N(C)C ZINC000041048181 177020217 /nfs/dbraw/zinc/02/02/17/177020217.db2.gz KHFWEAKOLFDQRH-LURJTMIESA-N 0 0 242.300 0.964 10 0 BCAERN C[C@H](OC(=O)c1cccc(N)c1)C(N)=O ZINC000041041905 177020299 /nfs/dbraw/zinc/02/02/99/177020299.db2.gz JXOAUHBKGVRLCE-LURJTMIESA-N 0 0 208.217 0.299 10 0 BCAERN C[C@H](Oc1cccc(N)c1)C(=O)NC(N)=O ZINC000020388423 177024209 /nfs/dbraw/zinc/02/42/09/177024209.db2.gz MJZGRSAIECRPKH-LURJTMIESA-N 0 0 223.232 0.231 10 0 BCAERN C[C@H](Oc1ccccc1N)C(=O)NC(N)=O ZINC000037985372 177024319 /nfs/dbraw/zinc/02/43/19/177024319.db2.gz FQJBKMMDDINOLK-LURJTMIESA-N 0 0 223.232 0.231 10 0 BCAERN C[C@H](c1cccc(N)c1)N1CCNC(=O)C1 ZINC000040908052 177036850 /nfs/dbraw/zinc/03/68/50/177036850.db2.gz DGXQYFRZAQDOTG-SECBINFHSA-N 0 0 219.288 0.762 10 0 BCAERN C[C@H](c1ccccc1)[C@@H]1NCCNC1=O ZINC000051925330 177039661 /nfs/dbraw/zinc/03/96/61/177039661.db2.gz TWKHOWKFSAETFI-KOLCDFICSA-N 0 0 204.273 0.878 10 0 BCAERN C[C@H](c1ccccn1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000088658930 177043372 /nfs/dbraw/zinc/04/33/72/177043372.db2.gz DIVQVSIIZCONJF-MWLCHTKSSA-N 0 0 235.287 0.501 10 0 BCAERN C[C@H](c1ccccn1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089164 177043798 /nfs/dbraw/zinc/04/37/98/177043798.db2.gz JKMZMVXXKJMENX-KOLCDFICSA-N 0 0 235.287 0.501 10 0 BCAERN C[C@H](c1ccncc1)n1c(N)cc(=O)[nH]c1=O ZINC000035693703 177051253 /nfs/dbraw/zinc/05/12/53/177051253.db2.gz KFEIQGKZYVLXRD-SSDOTTSWSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@H]1CC(=O)N(C[C@@H](O)c2ccc(N)cc2)C1=O ZINC000103104972 177061350 /nfs/dbraw/zinc/06/13/50/177061350.db2.gz AJBWRMLUYWXHOM-GZMMTYOYSA-N 0 0 248.282 0.697 10 0 BCAERN C[C@H]1CC(=O)N(Cc2nnsc2N)C1=O ZINC000050829864 177062721 /nfs/dbraw/zinc/06/27/21/177062721.db2.gz MUWVYJHWSJHYDV-BYPYZUCNSA-N 0 0 226.261 0.015 10 0 BCAERN C[C@H]1CCCC[C@H]1CNC(=O)c1nc(N)n[nH]1 ZINC000055169518 177086022 /nfs/dbraw/zinc/08/60/22/177086022.db2.gz QTBQPRROAPSIKX-YUMQZZPRSA-N 0 0 237.307 0.943 10 0 BCAERN C[C@H]1CCCC[C@]1(C(=O)[O-])[NH+]1CCNCC1 ZINC000037963243 177090774 /nfs/dbraw/zinc/09/07/74/177090774.db2.gz ANSPUWKFMUSJSI-JQWIXIFHSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@H]1CCCN(S(=O)(=O)c2c[nH]nc2N)C1 ZINC000037471466 177104218 /nfs/dbraw/zinc/10/42/18/177104218.db2.gz AUNQAQLULVAJNR-ZETCQYMHSA-N 0 0 244.320 0.413 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1ccnc(N)c1 ZINC000050631137 177112081 /nfs/dbraw/zinc/11/20/81/177112081.db2.gz MTOCTTDUVFZEKG-QMMMGPOBSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@H]1CCCc2n1c(=O)c(C(=O)[O-])c[n+]2C ZINC000003608950 177144349 /nfs/dbraw/zinc/14/43/49/177144349.db2.gz OIOVLHUKOMPSJN-ZETCQYMHSA-O 0 0 223.252 0.268 10 0 BCAERN C[C@H]1CCN(C(=O)C2CCC(=O)CC2)C[C@H]1O ZINC000329137023 177146020 /nfs/dbraw/zinc/14/60/20/177146020.db2.gz DAVSQZICDKJVLR-JOYOIKCWSA-N 0 0 239.315 0.975 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CCCCO)O1 ZINC000351740027 177179828 /nfs/dbraw/zinc/17/98/28/177179828.db2.gz BBNQATAEBWMYEY-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(CCO)CC2CC2)O1 ZINC000339769439 177180913 /nfs/dbraw/zinc/18/09/13/177180913.db2.gz NFLHLOWPLJBDRC-ONGXEEELSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CC(=O)N(C)C)O1 ZINC000124338922 177196621 /nfs/dbraw/zinc/19/66/21/177196621.db2.gz BQMMGCBILOXNMN-DTWKUNHWSA-N 0 0 228.292 0.101 10 0 BCAERN C[C@H]1CC[C@H](C)C12C(=O)NC(=O)NC2=O ZINC000006037625 177197846 /nfs/dbraw/zinc/19/78/46/177197846.db2.gz AYSCKFJUEHEIFG-WDSKDSINSA-N 0 0 210.233 0.405 10 0 BCAERN C[C@H]1CN(C(=O)C2=COCCO2)CCS1 ZINC000171580649 177213601 /nfs/dbraw/zinc/21/36/01/177213601.db2.gz IYYGEWBNVJKHPY-QMMMGPOBSA-N 0 0 229.301 0.839 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCC[NH2+]C2)C[C@H]1C(=O)[O-] ZINC000104220421 177222669 /nfs/dbraw/zinc/22/26/69/177222669.db2.gz RTKJTAJXKHQIAA-IVZWLZJFSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CSCN2)C[C@H](C)O1 ZINC000101566989 177225121 /nfs/dbraw/zinc/22/51/21/177225121.db2.gz QBGFQPPDAKXBQY-XHNCKOQMSA-N 0 0 230.333 0.285 10 0 BCAERN C[C@H]1CN(CC(=O)N2CCCC2)C[C@H](C)O1 ZINC000041363419 177243427 /nfs/dbraw/zinc/24/34/27/177243427.db2.gz PXYOJBQDNPAWTE-QWRGUYRKSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@H]1CN(CC(=O)Nc2cccc(N)c2)CCO1 ZINC000022154519 177244082 /nfs/dbraw/zinc/24/40/82/177244082.db2.gz AJXAIUBXDVHQKQ-JTQLQIEISA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000049478384 177257422 /nfs/dbraw/zinc/25/74/22/177257422.db2.gz AGTYHCHYACUEJE-XHNCKOQMSA-N 0 0 201.266 0.816 10 0 BCAERN C[C@H]1CNCCN1S(=O)(=O)C1CCCCC1 ZINC000054371182 177284612 /nfs/dbraw/zinc/28/46/12/177284612.db2.gz AJASAILOCJDNJP-JTQLQIEISA-N 0 0 246.376 0.943 10 0 BCAERN C[C@H]1CNC[C@H](C)[NH+]1C(C)(C)C(=O)[O-] ZINC000077004117 177286331 /nfs/dbraw/zinc/28/63/31/177286331.db2.gz CNJMVOKMUZECHT-YUMQZZPRSA-N 0 0 200.282 0.532 10 0 BCAERN C[C@H]1COCCN1C(=O)CCn1cccn1 ZINC000047665601 177289359 /nfs/dbraw/zinc/28/93/59/177289359.db2.gz JNGIUNAWYLRWCJ-JTQLQIEISA-N 0 0 223.276 0.521 10 0 BCAERN C[C@H]1COCCN1C(=O)NCc1cccnn1 ZINC000333400541 177290269 /nfs/dbraw/zinc/29/02/69/177290269.db2.gz BMKSQUFHHKLXFU-VIFPVBQESA-N 0 0 236.275 0.407 10 0 BCAERN C[C@H]1COCCN1CCn1cc(N)ccc1=O ZINC000035773440 177292995 /nfs/dbraw/zinc/29/29/95/177292995.db2.gz XPJUGSVUSCHJAG-JTQLQIEISA-N 0 0 237.303 0.151 10 0 BCAERN C[C@H](CN1[C@@H](C)COC[C@@H]1C)CS(C)(=O)=O ZINC000119365600 177299681 /nfs/dbraw/zinc/29/96/81/177299681.db2.gz ISXWAJWSBGUUQF-VWYCJHECSA-N 0 0 249.376 0.776 10 0 BCAERN C[C@H]1CS(=O)(=O)N(Cc2ccccc2)C1=O ZINC000057529807 177302726 /nfs/dbraw/zinc/30/27/26/177302726.db2.gz SNSGTVZVGOTNJC-VIFPVBQESA-N 0 0 239.296 0.995 10 0 BCAERN C[C@H](NC1=N[C@@H](C)CS1)C(=O)N(C)C ZINC000042572580 177303177 /nfs/dbraw/zinc/30/31/77/177303177.db2.gz RTHKYQGTYXHWPX-BQBZGAKWSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@H]1CSCCN1CCC1CS(=O)(=O)C1 ZINC000336550218 177304922 /nfs/dbraw/zinc/30/49/22/177304922.db2.gz DKIMCPOYFCNLIE-VIFPVBQESA-N 0 0 249.401 0.858 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)C[NH2+]CCC(=O)[O-])C1 ZINC000035386531 177310600 /nfs/dbraw/zinc/31/06/00/177310600.db2.gz RWEYHTVGUATIPL-AOOOYVTPSA-N 0 0 242.319 0.555 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)c2cccn2C)C1 ZINC000335100740 177336024 /nfs/dbraw/zinc/33/60/24/177336024.db2.gz ZODWIALRZFZTHF-VHSXEESVSA-N 0 0 222.288 0.868 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)CC2(O)CCCC2)C1 ZINC000335096881 177336055 /nfs/dbraw/zinc/33/60/55/177336055.db2.gz IMQCNNNQFMGXHT-WDEREUQCSA-N 0 0 241.331 0.911 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CCNC(=O)c1ccco1 ZINC000075529649 177346703 /nfs/dbraw/zinc/34/67/03/177346703.db2.gz QGJNALDJDDZDFO-IUCAKERBSA-N 0 0 236.271 0.924 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCc1cnn(C)c1 ZINC000076076645 177347416 /nfs/dbraw/zinc/34/74/16/177347416.db2.gz JACCRCRPQAIOAR-CBAPKCEASA-N 0 0 208.265 0.628 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Nc1nccn(C)c1=O ZINC000183887811 177348332 /nfs/dbraw/zinc/34/83/32/177348332.db2.gz DDNQETVWJRXNRJ-BQBZGAKWSA-N 0 0 222.248 0.310 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Nc1cccn(C)c1=O ZINC000173495102 177348345 /nfs/dbraw/zinc/34/83/45/177348345.db2.gz WSJYNFNQYORQNK-CBAPKCEASA-N 0 0 221.260 0.915 10 0 BCAERN C[C@H]1C[C@H]1CN(C)c1ncc(N)cc1C(N)=O ZINC000104406645 177379689 /nfs/dbraw/zinc/37/96/89/177379689.db2.gz WFBZXSHKCDHODG-YUMQZZPRSA-N 0 0 234.303 0.855 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cc(N)cc(N)c1 ZINC000052268562 177384774 /nfs/dbraw/zinc/38/47/74/177384774.db2.gz BBKBZIOUDCGVPN-QUBYGPBYSA-N 0 0 205.261 0.989 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cc(C(N)=O)cs1 ZINC000171046510 177384921 /nfs/dbraw/zinc/38/49/21/177384921.db2.gz IYIWIGUMVKPZLM-CAHLUQPWSA-N 0 0 224.285 0.985 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(OCC(N)=O)cc1 ZINC000171062289 177385067 /nfs/dbraw/zinc/38/50/67/177385067.db2.gz CPVDBDHLDYIRPL-GZMMTYOYSA-N 0 0 248.282 0.689 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)NCC1CC1 ZINC000336423468 177393114 /nfs/dbraw/zinc/39/31/14/177393114.db2.gz KJEBXNWZONRHNB-APPZFPTMSA-N 0 0 225.292 0.363 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)Cc1cccnc1 ZINC000337760410 177393201 /nfs/dbraw/zinc/39/32/01/177393201.db2.gz ZANKMMAGRZLYQT-MWLCHTKSSA-N 0 0 247.298 0.407 10 0 BCAERN C[C@H]1NC(=O)N(Cc2ccccc2)[C@H]1O ZINC000027703923 177394208 /nfs/dbraw/zinc/39/42/08/177394208.db2.gz LPDVYTLVVCAJHF-SCZZXKLOSA-N 0 0 206.245 0.919 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccoc1 ZINC000282125360 177394296 /nfs/dbraw/zinc/39/42/96/177394296.db2.gz NXXLJFQKVCTUAR-VXNVDRBHSA-N 0 0 222.244 0.677 10 0 BCAERN C[S@](=O)CC(=O)Nc1ccccc1N ZINC000040971987 177495757 /nfs/dbraw/zinc/49/57/57/177495757.db2.gz UHUNSADHMNSNOH-CQSZACIVSA-N 0 0 212.274 0.586 10 0 BCAERN Cc1[nH]ccc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000176475280 177528290 /nfs/dbraw/zinc/52/82/90/177528290.db2.gz LJIYEOKAGCZBKT-VIFPVBQESA-N 0 0 245.286 0.659 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)N(C)CC1CC1 ZINC000037926230 177541076 /nfs/dbraw/zinc/54/10/76/177541076.db2.gz CFBLQZCDRSMJPW-UHFFFAOYSA-N 0 0 208.265 0.782 10 0 BCAERN Cc1c(C(=O)[O-])cnn1[C@H]1CCC[NH2+]C1 ZINC000238853344 177572834 /nfs/dbraw/zinc/57/28/34/177572834.db2.gz JEJHTIILYQSIGH-QMMMGPOBSA-N 0 0 209.249 0.814 10 0 BCAERN Cc1c(N)cccc1OCC(=O)NC(N)=O ZINC000035283229 177615091 /nfs/dbraw/zinc/61/50/91/177615091.db2.gz USMCNJHQQGSLHM-UHFFFAOYSA-N 0 0 223.232 0.151 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(c2ccnc(C(N)=O)c2)C1 ZINC000401702851 225220604 /nfs/dbraw/zinc/22/06/04/225220604.db2.gz OVWUCRINKADIIC-PSASIEDQSA-N 0 0 235.287 0.388 10 0 BCAERN Cc1cc(CNC[C@H]2CN(C)CCO2)nn1C ZINC000487362249 225301930 /nfs/dbraw/zinc/30/19/30/225301930.db2.gz HXFGJQIMBGZGLN-LBPRGKRZSA-N 0 0 238.335 0.149 10 0 BCAERN NC(=O)CC(=O)CC(=O)Nc1ccccc1 ZINC000504778241 226351402 /nfs/dbraw/zinc/35/14/02/226351402.db2.gz UFLCJUSFKWNKCR-UHFFFAOYSA-N 0 0 220.228 0.460 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(C)CCCO ZINC000300787946 226372109 /nfs/dbraw/zinc/37/21/09/226372109.db2.gz GWPCFSIFMWEVKI-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN COc1cc(C(=O)N[C@H]2CCC[C@H](O)C2)on1 ZINC000680865534 487660646 /nfs/dbraw/zinc/66/06/46/487660646.db2.gz NKPQOSZVHOCHDU-YUMQZZPRSA-N 0 0 240.259 0.717 10 0 BCAERN COCCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398685764 262765892 /nfs/dbraw/zinc/76/58/92/262765892.db2.gz AXPSHGISYZMKDX-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1cnc(N)cn1 ZINC000228567955 487676031 /nfs/dbraw/zinc/67/60/31/487676031.db2.gz QVMTUDRFOCAASQ-SSDOTTSWSA-N 0 0 208.265 0.833 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000309199886 487682396 /nfs/dbraw/zinc/68/23/96/487682396.db2.gz LCDWRBBRIATLSL-IUCAKERBSA-N 0 0 223.276 0.609 10 0 BCAERN Cc1cncc(CN2CCOC[C@@H]2CO)c1 ZINC000228635098 487698657 /nfs/dbraw/zinc/69/86/57/487698657.db2.gz IHNSHNXQTWGAMJ-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)Cn1cnc(N)n1 ZINC000233301844 487708681 /nfs/dbraw/zinc/70/86/81/487708681.db2.gz MEBRFXGSIPIDCQ-HTQZYQBOSA-N 0 0 223.280 0.165 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)Cn1cnc(N)n1 ZINC000233372664 487712873 /nfs/dbraw/zinc/71/28/73/487712873.db2.gz MEBRFXGSIPIDCQ-JGVFFNPUSA-N 0 0 223.280 0.165 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C(N)=O)C(C)C)cc1N ZINC000226337340 487713802 /nfs/dbraw/zinc/71/38/02/487713802.db2.gz TVSRWZKXOWHXEQ-LLVKDONJSA-N 0 0 249.314 0.817 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000669596417 487721186 /nfs/dbraw/zinc/72/11/86/487721186.db2.gz LVJOFBRQMJOSGO-IUCAKERBSA-N 0 0 223.276 0.751 10 0 BCAERN CCN(Cc1ccncc1)C(=O)[C@@H]1COCCN1 ZINC000088371065 487723089 /nfs/dbraw/zinc/72/30/89/487723089.db2.gz DPSQRNVBSYMCKJ-LBPRGKRZSA-N 0 0 249.314 0.419 10 0 BCAERN CN(C)C(=O)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250332388 487729067 /nfs/dbraw/zinc/72/90/67/487729067.db2.gz FZEUHIWKGAHTGN-ILWJIGKKSA-N 0 0 224.304 0.579 10 0 BCAERN NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250860009 487742275 /nfs/dbraw/zinc/74/22/75/487742275.db2.gz QBNCZSGWDQXVNV-VLEAKVRGSA-N 0 0 236.315 0.899 10 0 BCAERN Cc1cc(CNC(=O)[C@H]2CC[C@H](C)O2)[nH]n1 ZINC000675638019 487757349 /nfs/dbraw/zinc/75/73/49/487757349.db2.gz RJHRJQKXTMGFII-WCBMZHEXSA-N 0 0 223.276 0.902 10 0 BCAERN C[C@H](O)CCNC(=O)Cc1ccccc1N ZINC000082990887 487768636 /nfs/dbraw/zinc/76/86/36/487768636.db2.gz JENWDUYELYEEIT-VIFPVBQESA-N 0 0 222.288 0.698 10 0 BCAERN O=C(NCCOCCF)[C@@H]1CC(F)(F)CN1 ZINC000663003663 487803507 /nfs/dbraw/zinc/80/35/07/487803507.db2.gz MPJUEKIJJJHVSE-ZETCQYMHSA-N 0 0 240.225 0.086 10 0 BCAERN CN(CCOC(C)(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000676066373 487808071 /nfs/dbraw/zinc/80/80/71/487808071.db2.gz OKTPIUUYNXFSHV-SECBINFHSA-N 0 0 242.319 0.396 10 0 BCAERN CNS(=O)(=O)c1cccc(CO)c1 ZINC000084150992 487811906 /nfs/dbraw/zinc/81/19/06/487811906.db2.gz NCECLQXRSSTSQC-UHFFFAOYSA-N 0 0 201.247 0.087 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000089458899 487821580 /nfs/dbraw/zinc/82/15/80/487821580.db2.gz VVXBKGIANUPMKX-ZJUUUORDSA-N 0 0 242.319 0.683 10 0 BCAERN O=C1NCC[C@H]1NCc1cn2ccccc2n1 ZINC000676234769 487825463 /nfs/dbraw/zinc/82/54/63/487825463.db2.gz NHZMJNBEXRHHCY-SNVBAGLBSA-N 0 0 230.271 0.312 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089482505 487825737 /nfs/dbraw/zinc/82/57/37/487825737.db2.gz PGTXMOKSSATQJC-LPEHRKFASA-N 0 0 242.319 0.587 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC[C@H](O)C2)O1 ZINC000087917298 322945007 /nfs/dbraw/zinc/94/50/07/322945007.db2.gz PPCJWTQAORIUIL-GUBZILKMSA-N 0 0 213.277 0.537 10 0 BCAERN [NH3+][C@H](c1nc(=O)o[n-]1)c1ccc(F)cc1 ZINC000095532878 527392745 /nfs/dbraw/zinc/39/27/45/527392745.db2.gz LGJIRZONHNQPID-ZETCQYMHSA-N 0 0 209.180 0.962 10 0 BCAERN Cc1nnsc1CN1CCOC[C@@H]1CO ZINC000389748922 487834464 /nfs/dbraw/zinc/83/44/64/487834464.db2.gz YGZILMADWDZLKQ-QMMMGPOBSA-N 0 0 229.305 0.040 10 0 BCAERN Cc1cc(=O)n(Cc2ccccc2)c(=O)n1C ZINC000025491472 487840710 /nfs/dbraw/zinc/84/07/10/487840710.db2.gz OANHSNWYTCTYCS-UHFFFAOYSA-N 0 0 230.267 0.904 10 0 BCAERN C[C@@H](CC(N)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252981776 487841252 /nfs/dbraw/zinc/84/12/52/487841252.db2.gz SQZVIFRVDMXSRK-MAUMQABQSA-N 0 0 210.277 0.413 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccncn1 ZINC000681715114 487848049 /nfs/dbraw/zinc/84/80/49/487848049.db2.gz WLHPRKDIUKNOMG-DTWKUNHWSA-N 0 0 221.260 0.510 10 0 BCAERN CO[C@H](C)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000167305361 487853944 /nfs/dbraw/zinc/85/39/44/487853944.db2.gz JGFYNCWAVAHWHD-SCZZXKLOSA-N 0 0 201.266 0.960 10 0 BCAERN CCn1ccnc1Cn1cnc2c1ncnc2N ZINC000681764676 487860241 /nfs/dbraw/zinc/86/02/41/487860241.db2.gz OGSBLAUFOVVQIX-UHFFFAOYSA-N 0 0 243.274 0.673 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@@H](O)CC[C@@H]2C)CCOC1 ZINC000401811562 487863996 /nfs/dbraw/zinc/86/39/96/487863996.db2.gz DMUAGHBBXHKOIV-NHCYSSNCSA-N 0 0 243.303 0.164 10 0 BCAERN O=C(CC[C@H]1CCCO1)NCC1CC(O)C1 ZINC000084447387 322960771 /nfs/dbraw/zinc/96/07/71/322960771.db2.gz WLNBIQYEZDLSGV-VQXHTEKXSA-N 0 0 227.304 0.833 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458870 487890165 /nfs/dbraw/zinc/89/01/65/487890165.db2.gz MBJOJQZVWIXLST-BBBLOLIVSA-N 0 0 242.319 0.731 10 0 BCAERN CC[C@@H]1CC[C@@H](C)N(C(=O)[C@H](N)CC(N)=O)C1 ZINC000310097567 487898278 /nfs/dbraw/zinc/89/82/78/487898278.db2.gz IWZPXSGOCYCQMB-OPRDCNLKSA-N 0 0 241.335 0.226 10 0 BCAERN COC[C@H](C)NCc1nc([C@H](C)OC)no1 ZINC000309418076 487922852 /nfs/dbraw/zinc/92/28/52/487922852.db2.gz CZISBMCQDGNTCV-YUMQZZPRSA-N 0 0 229.280 0.902 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@H](O)C2)CO1 ZINC000682219083 487928506 /nfs/dbraw/zinc/92/85/06/487928506.db2.gz KNCRMYARDNJFCZ-YTWAJWBKSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2ccnn2C)O1 ZINC000151344759 323015753 /nfs/dbraw/zinc/01/57/53/323015753.db2.gz NNWFNPMORIBVFA-JGVFFNPUSA-N 0 0 209.249 0.926 10 0 BCAERN COc1cccnc1N1CCO[C@H](CO)C1 ZINC000160312186 323064688 /nfs/dbraw/zinc/06/46/88/323064688.db2.gz RLSCQOGSVTVOSH-VIFPVBQESA-N 0 0 224.260 0.288 10 0 BCAERN O=C(Nc1nc2ccccc2[nH]1)[C@H]1CNC(=O)C1 ZINC000110340603 323116451 /nfs/dbraw/zinc/11/64/51/323116451.db2.gz DYIYXJWODWIWCS-SSDOTTSWSA-N 0 0 244.254 0.638 10 0 BCAERN O=C(NCCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110340961 323116461 /nfs/dbraw/zinc/11/64/61/323116461.db2.gz MYYJXAWVASSLGO-LLVKDONJSA-N 0 0 232.283 0.481 10 0 BCAERN COc1ccccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110341096 323116663 /nfs/dbraw/zinc/11/66/63/323116663.db2.gz QMEJHMFQMXBJKI-QMMMGPOBSA-N 0 0 234.255 0.770 10 0 BCAERN Cc1ccccc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110345977 323116750 /nfs/dbraw/zinc/11/67/50/323116750.db2.gz DZEPAPMGSGDQJG-NSHDSACASA-N 0 0 232.283 0.747 10 0 BCAERN C[C@H]1CCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110343162 323116757 /nfs/dbraw/zinc/11/67/57/323116757.db2.gz RIQKENZROLEFNH-DTWKUNHWSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000110343209 323116772 /nfs/dbraw/zinc/11/67/72/323116772.db2.gz NOOVDQVQWMEWCD-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000110343194 323116792 /nfs/dbraw/zinc/11/67/92/323116792.db2.gz NOOVDQVQWMEWCD-BBBLOLIVSA-N 0 0 224.304 0.817 10 0 BCAERN Cc1cccc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110349707 323116859 /nfs/dbraw/zinc/11/68/59/323116859.db2.gz NAQGVVVPVXYPIM-LLVKDONJSA-N 0 0 232.283 0.747 10 0 BCAERN C[C@H](c1ccncc1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110356624 323116998 /nfs/dbraw/zinc/11/69/98/323116998.db2.gz RLVXZNRVZJQRNH-KOLCDFICSA-N 0 0 247.298 0.737 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110357363 323117004 /nfs/dbraw/zinc/11/70/04/323117004.db2.gz NXLJPIFLAHQVIY-OPRDCNLKSA-N 0 0 224.304 0.627 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110356665 323117038 /nfs/dbraw/zinc/11/70/38/323117038.db2.gz ISSBGPHOGMKARM-NXEZZACHSA-N 0 0 224.304 0.771 10 0 BCAERN CC[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110359881 323117152 /nfs/dbraw/zinc/11/71/52/323117152.db2.gz GRGBVHSVQSMPHP-UWVGGRQHSA-N 0 0 224.304 0.771 10 0 BCAERN Cc1cccc(CNC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000110361052 323117736 /nfs/dbraw/zinc/11/77/36/323117736.db2.gz IHUVJGHCDOYCHZ-VIFPVBQESA-N 0 0 233.271 0.142 10 0 BCAERN CN(Cc1cccc(O)c1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110367782 323117869 /nfs/dbraw/zinc/11/78/69/323117869.db2.gz JOSFDLBATNQAGV-JTQLQIEISA-N 0 0 248.282 0.487 10 0 BCAERN CO[C@@]1(C(=O)NCCCF)CCOC1 ZINC000401875464 323128811 /nfs/dbraw/zinc/12/88/11/323128811.db2.gz YAMCYWUCSMOSEL-VIFPVBQESA-N 0 0 205.229 0.268 10 0 BCAERN CN(C)S(=O)(=O)N(C)c1ccccn1 ZINC000049334105 323159678 /nfs/dbraw/zinc/15/96/78/323159678.db2.gz HVHPTFSEYYHTNJ-UHFFFAOYSA-N 0 0 215.278 0.324 10 0 BCAERN CC(C)NS(=O)(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000395130555 323188437 /nfs/dbraw/zinc/18/84/37/323188437.db2.gz QDEVUKVWSWWAQM-DTWKUNHWSA-N 0 0 236.337 0.074 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ncccc1O ZINC000399168129 323198444 /nfs/dbraw/zinc/19/84/44/323198444.db2.gz FRCVFIYUAXZALU-IUCAKERBSA-N 0 0 236.271 0.773 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)N1CCCC1 ZINC000399340563 323204515 /nfs/dbraw/zinc/20/45/15/323204515.db2.gz SEKVMDIQQOSFAR-UWVGGRQHSA-N 0 0 248.348 0.172 10 0 BCAERN Cn1cc(COc2ccc(CO)nc2)nn1 ZINC000230455804 323217270 /nfs/dbraw/zinc/21/72/70/323217270.db2.gz HLUUQLCVWOHIKB-UHFFFAOYSA-N 0 0 220.232 0.281 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NCC2CC(O)C2)CO1 ZINC000162206129 323598478 /nfs/dbraw/zinc/59/84/78/323598478.db2.gz OMGQMDAKLVAAKH-PRWFHZCQSA-N 0 0 213.277 0.299 10 0 BCAERN COC(=O)NCCC(=O)N1CCS[C@@H](C)C1 ZINC000107594301 323853495 /nfs/dbraw/zinc/85/34/95/323853495.db2.gz DBPSQKWKTKXREP-QMMMGPOBSA-N 0 0 246.332 0.696 10 0 BCAERN CCOC(=O)Cc1cnc(NC)[nH]c1=O ZINC000260106451 323947502 /nfs/dbraw/zinc/94/75/02/323947502.db2.gz PDHNBBKPRLGUFH-UHFFFAOYSA-N 0 0 211.221 0.330 10 0 BCAERN C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])N1c1cnn(C)c1 ZINC000536952928 323959821 /nfs/dbraw/zinc/95/98/21/323959821.db2.gz GOPBZAJXFFVYHC-PSASIEDQSA-N 0 0 238.291 0.062 10 0 BCAERN Cn1cccc1[C@]12CCS(=O)(=O)C[C@H]1O2 ZINC000536957152 323968107 /nfs/dbraw/zinc/96/81/07/323968107.db2.gz BPVROSZJMJJXNI-NXEZZACHSA-N 0 0 227.285 0.438 10 0 BCAERN Cc1cnn(CCNC(=O)NCCCF)c1 ZINC000120469176 323984740 /nfs/dbraw/zinc/98/47/40/323984740.db2.gz MQNIMEDAFBCOIT-UHFFFAOYSA-N 0 0 228.271 0.850 10 0 BCAERN CC1(C)CCC[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000122298311 324040354 /nfs/dbraw/zinc/04/03/54/324040354.db2.gz ZUCGDZYDIPZHQL-RKDXNWHRSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCS1 ZINC000122489269 324046331 /nfs/dbraw/zinc/04/63/31/324046331.db2.gz CFJFRQQYSKRZSJ-SFYZADRCSA-N 0 0 228.317 0.086 10 0 BCAERN C[C@@H](NC(=O)NCC1(CO)COC1)C(C)(C)C ZINC000121992345 487964588 /nfs/dbraw/zinc/96/45/88/487964588.db2.gz RKOWYKSFRJXRCV-SECBINFHSA-N 0 0 244.335 0.729 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@@H]1CCCO ZINC000126227762 324688482 /nfs/dbraw/zinc/68/84/82/324688482.db2.gz UVUGYMMOEWWPSP-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCCO2)CC[C@H]1O ZINC000127098926 324745498 /nfs/dbraw/zinc/74/54/98/324745498.db2.gz ZDIHLXMDXGJYMC-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN CC(=O)N[C@@H]1CCN(C(=O)OC(C)C)C1 ZINC000127745650 324785049 /nfs/dbraw/zinc/78/50/49/324785049.db2.gz XXRMNBMEBXVALI-SECBINFHSA-N 0 0 214.265 0.742 10 0 BCAERN CCOCC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000070262276 325002793 /nfs/dbraw/zinc/00/27/93/325002793.db2.gz HMCZLKJIZTYERK-JTQLQIEISA-N 0 0 228.292 0.150 10 0 BCAERN COCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130657499 325077059 /nfs/dbraw/zinc/07/70/59/325077059.db2.gz NWSJVWSFNHECPO-RKDXNWHRSA-N 0 0 201.266 0.659 10 0 BCAERN COC[C@H](O)CCNC(=O)N[C@H](C)C(C)C ZINC000130876293 325098870 /nfs/dbraw/zinc/09/88/70/325098870.db2.gz GPRAGJYQPNHVLH-NXEZZACHSA-N 0 0 232.324 0.728 10 0 BCAERN COC(=O)CN(C(=O)[C@@H]1OCC[C@@H]1C)C(C)C ZINC000131672889 325177326 /nfs/dbraw/zinc/17/73/26/325177326.db2.gz CZEDDEJJARSRPT-GXSJLCMTSA-N 0 0 243.303 0.821 10 0 BCAERN CCC1CCC(NC(=O)NC(CO)CO)CC1 ZINC000073782160 325212171 /nfs/dbraw/zinc/21/21/71/325212171.db2.gz YHFRWVBOMGAHPA-UHFFFAOYSA-N 0 0 244.335 0.608 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1nnsc1Cl ZINC000547788960 325398616 /nfs/dbraw/zinc/39/86/16/325398616.db2.gz JFRXZSCOSQOCGS-PHDIDXHHSA-N 0 0 249.723 0.119 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC(=O)[C@H](C)C1 ZINC000253335778 325718884 /nfs/dbraw/zinc/71/88/84/325718884.db2.gz XZRGMVJUGTWPKF-KKZNHRDASA-N 0 0 225.288 0.849 10 0 BCAERN CC1CC(C(=O)NCCCc2nnc[nH]2)C1 ZINC000568145140 326312638 /nfs/dbraw/zinc/31/26/38/326312638.db2.gz NEXWWIKPQOUZGZ-UHFFFAOYSA-N 0 0 222.292 0.900 10 0 BCAERN CCc1cnc(CN[C@@H]2CCC(=O)N[C@@H]2C)o1 ZINC000568379291 326351037 /nfs/dbraw/zinc/35/10/37/326351037.db2.gz DDHYILRTLKDUJF-PSASIEDQSA-N 0 0 237.303 0.994 10 0 BCAERN OC[C@H]1COCCN1Cc1nnsc1Cl ZINC000159037220 487988635 /nfs/dbraw/zinc/98/86/35/487988635.db2.gz PPEGKINMQMKJBT-LURJTMIESA-N 0 0 249.723 0.385 10 0 BCAERN C[N@H+](C[C@@H](O)COC(C)(C)C)CC1(CO)CC1 ZINC000186792955 487993116 /nfs/dbraw/zinc/99/31/16/487993116.db2.gz RACYYGMTKFRNKI-LLVKDONJSA-N 0 0 245.363 0.867 10 0 BCAERN OC[C@H]1COCCN1Cc1ccncc1Cl ZINC000159274019 488018874 /nfs/dbraw/zinc/01/88/74/488018874.db2.gz NUGDAMYXZCDZTI-JTQLQIEISA-N 0 0 242.706 0.928 10 0 BCAERN OC[C@H]1COCCN1Cc1cccnc1 ZINC000159290789 488020116 /nfs/dbraw/zinc/02/01/16/488020116.db2.gz IQVAOJDHDCUHAU-NSHDSACASA-N 0 0 208.261 0.275 10 0 BCAERN Cc1noc(C)c1CN1CCOC[C@@H]1CO ZINC000159292830 488020168 /nfs/dbraw/zinc/02/01/68/488020168.db2.gz UCLKNSNCJGNYTI-JTQLQIEISA-N 0 0 226.276 0.485 10 0 BCAERN O=C(N[C@@H]1CCSC1)[C@H]1CC(F)(F)CN1 ZINC000309653341 488027084 /nfs/dbraw/zinc/02/70/84/488027084.db2.gz UOMQNJFBICBJCH-RNFRBKRXSA-N 0 0 236.287 0.605 10 0 BCAERN COc1c(N)ncnc1N1C[C@H](C)C[C@H](O)C1 ZINC000401609516 488042231 /nfs/dbraw/zinc/04/22/31/488042231.db2.gz LSTRGSZIIBCIFJ-SFYZADRCSA-N 0 0 238.291 0.275 10 0 BCAERN CO[C@]1(C(=O)NCc2cc(C)n[nH]2)CCOC1 ZINC000682807048 488043664 /nfs/dbraw/zinc/04/36/64/488043664.db2.gz NDUCTZYJWOLFCU-LLVKDONJSA-N 0 0 239.275 0.140 10 0 BCAERN CC(C)(C)C(=O)NCC(=O)NCC1CC(O)C1 ZINC000091538471 488055535 /nfs/dbraw/zinc/05/55/35/488055535.db2.gz YONKHHHPYBGRPO-UHFFFAOYSA-N 0 0 242.319 0.036 10 0 BCAERN CN1CCC[C@H]1C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000257706588 488084280 /nfs/dbraw/zinc/08/42/80/488084280.db2.gz ZYCJDNALMMEEQF-VHSXEESVSA-N 0 0 244.360 0.583 10 0 BCAERN CN1CCC[C@@H]1C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000257706589 488084782 /nfs/dbraw/zinc/08/47/82/488084782.db2.gz ZYCJDNALMMEEQF-ZJUUUORDSA-N 0 0 244.360 0.583 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)NC1(C(=O)[O-])CCCC1 ZINC000136417823 488102231 /nfs/dbraw/zinc/10/22/31/488102231.db2.gz ORKBQXUFKUVBHL-SECBINFHSA-N 0 0 242.319 0.873 10 0 BCAERN OC[C@H]1COCCN1CCO[C@H]1CCCCO1 ZINC000168822818 487542976 /nfs/dbraw/zinc/54/29/76/487542976.db2.gz JCABSAWIFIVUQH-RYUDHWBXSA-N 0 0 245.319 0.223 10 0 BCAERN COc1c(N)ncnc1NC[C@H]1CCC[C@H]1O ZINC000134912124 487543243 /nfs/dbraw/zinc/54/32/43/487543243.db2.gz PSCSXONZYPFXSK-HTQZYQBOSA-N 0 0 238.291 0.640 10 0 BCAERN CCCc1nc(CN2CCOC[C@@H]2CO)no1 ZINC000168883733 487549295 /nfs/dbraw/zinc/54/92/95/487549295.db2.gz LSMGNGKMOHMJSP-VIFPVBQESA-N 0 0 241.291 0.215 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000300908569 487549259 /nfs/dbraw/zinc/54/92/59/487549259.db2.gz RJMSPDMWVHHWFA-KOLCDFICSA-N 0 0 215.293 0.942 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCOC1 ZINC000673905502 487474748 /nfs/dbraw/zinc/47/47/48/487474748.db2.gz FSKKBQKZJNEPDY-OPRDCNLKSA-N 0 0 213.277 0.443 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2CCC[C@@H](O)C2)n1 ZINC000673909927 487476839 /nfs/dbraw/zinc/47/68/39/487476839.db2.gz WOBRIGHXZTWLIA-DTWKUNHWSA-N 0 0 223.276 0.453 10 0 BCAERN CCC[C@H](NC(=O)[C@@H](C(C)C)[C@@H](C)[NH3+])C(=O)[O-] ZINC000399468674 487485734 /nfs/dbraw/zinc/48/57/34/487485734.db2.gz YAFOIRGYELFKAW-UTLUCORTSA-N 0 0 244.335 0.975 10 0 BCAERN Cc1ccc(CN2CCOC[C@@H]2CO)cn1 ZINC000405651750 487489006 /nfs/dbraw/zinc/48/90/06/487489006.db2.gz RDHPLDOCTULGFR-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CN(CC(C)(C)C[NH3+])C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000381036949 487493162 /nfs/dbraw/zinc/49/31/62/487493162.db2.gz BKRZGMAJWMQKAS-HTQZYQBOSA-N 0 0 228.292 0.150 10 0 BCAERN C[C@@H]1CC[C@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000162540433 487502380 /nfs/dbraw/zinc/50/23/80/487502380.db2.gz DSOMEFAHJJCRKL-HRDYMLBCSA-N 0 0 210.277 0.522 10 0 BCAERN COC[C@H](OC)C(=O)N1CCS[C@@H](C)C1 ZINC000668235458 487512100 /nfs/dbraw/zinc/51/21/00/487512100.db2.gz LPHMFLZPUWNUQM-IUCAKERBSA-N 0 0 233.333 0.612 10 0 BCAERN CC(C)n1ccnc1CN1C[C@H](O)[C@H](CO)C1 ZINC000668235641 487513205 /nfs/dbraw/zinc/51/32/05/487513205.db2.gz PWMOHXHGIMFHGU-QWRGUYRKSA-N 0 0 239.319 0.249 10 0 BCAERN NC(=O)[C@@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000300534635 487519664 /nfs/dbraw/zinc/51/96/64/487519664.db2.gz WVDMCYPFVIETSD-DOLQZWNJSA-N 0 0 222.288 0.366 10 0 BCAERN Nc1ccc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)nc1 ZINC000229603549 487930439 /nfs/dbraw/zinc/93/04/39/487930439.db2.gz QTIPSROVILJJTJ-VXGBXAGGSA-N 0 0 249.314 0.626 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@H]1CCc2c[nH]nc2C1 ZINC000079504685 488068329 /nfs/dbraw/zinc/06/83/29/488068329.db2.gz SOZDEGWHITVBIO-UWVGGRQHSA-N 0 0 249.314 0.762 10 0 BCAERN Cc1noc(C)c1CN1CCOC[C@H](O)C1 ZINC000077266079 488160750 /nfs/dbraw/zinc/16/07/50/488160750.db2.gz KLJKAAOSJXVWRI-SNVBAGLBSA-N 0 0 226.276 0.485 10 0 BCAERN CNC(=O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398299406 488214872 /nfs/dbraw/zinc/21/48/72/488214872.db2.gz PZICZNFVYHIXNQ-ILWJIGKKSA-N 0 0 224.304 0.675 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ncccc1O ZINC000679370247 488347945 /nfs/dbraw/zinc/34/79/45/488347945.db2.gz OQDFUHUKGGLABV-RKDXNWHRSA-N 0 0 236.271 0.821 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC(C)(C)CO)O1 ZINC000119893111 490053378 /nfs/dbraw/zinc/05/33/78/490053378.db2.gz LKKYCDNOSLQNAO-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN CCCCN(C(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000110356428 490105264 /nfs/dbraw/zinc/10/52/64/490105264.db2.gz FOOKUEAONHUJCI-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN COC(=O)C(NC(=O)OC(C)(C)C)=C(C)O ZINC000039019947 490116539 /nfs/dbraw/zinc/11/65/39/490116539.db2.gz PXEVTLSNKSGQTC-ZETCQYMHSA-N 0 0 231.248 0.642 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ncc(C)cn2)C1 ZINC000344737631 490385154 /nfs/dbraw/zinc/38/51/54/490385154.db2.gz OFQIBPKMRSFVOA-WDEREUQCSA-N 0 0 237.303 0.367 10 0 BCAERN CC(C)n1nnnc1CN(C)C[C@@H](O)C1CC1 ZINC000304776239 490387752 /nfs/dbraw/zinc/38/77/52/490387752.db2.gz HMELIWUDDWNERD-SNVBAGLBSA-N 0 0 239.323 0.457 10 0 BCAERN CCCC[C@@H](NC(=O)[C@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000079519053 490449211 /nfs/dbraw/zinc/44/92/11/490449211.db2.gz BKKRTJLURLSMFU-SKDRFNHKSA-N 0 0 242.319 0.888 10 0 BCAERN CCc1cc(=NC(=O)[C@@]2(OC)CCOC2)[nH][nH]1 ZINC000401655469 490583250 /nfs/dbraw/zinc/58/32/50/490583250.db2.gz RRTYSIPLPPUZSW-LLVKDONJSA-N 0 0 239.275 0.138 10 0 BCAERN Cc1nnsc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000077102908 490584852 /nfs/dbraw/zinc/58/48/52/490584852.db2.gz JGBSMYONVUVKHM-JGVFFNPUSA-N 0 0 241.316 0.880 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)C[C@@H]([NH3+])C(C)C ZINC000129016317 490596207 /nfs/dbraw/zinc/59/62/07/490596207.db2.gz NCKKWHMNYOLIEW-RKDXNWHRSA-N 0 0 230.308 0.681 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)N(C)CCO)CC2 ZINC000220572296 490616817 /nfs/dbraw/zinc/61/68/17/490616817.db2.gz WWCOSEDTEXADCI-VIFPVBQESA-N 0 0 237.303 0.274 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)NCCCO)CC2 ZINC000220581559 490618099 /nfs/dbraw/zinc/61/80/99/490618099.db2.gz GBWDNTYMALOILZ-SECBINFHSA-N 0 0 237.303 0.322 10 0 BCAERN C[C@H](NC(=O)C1CC(=O)C1)[C@H]1CCCO1 ZINC000136402956 491056592 /nfs/dbraw/zinc/05/65/92/491056592.db2.gz VONXZSVWLQIUIQ-OIBJUYFYSA-N 0 0 211.261 0.649 10 0 BCAERN Cn1nc([C@H](O)c2ccccc2)oc1=O ZINC000222951628 491094779 /nfs/dbraw/zinc/09/47/79/491094779.db2.gz DJTLMYFPAZOMOK-MRVPVSSYSA-N 0 0 206.201 0.455 10 0 BCAERN CC(C)[C@H](C)[NH+]1CCN(C(=O)C(=O)[O-])CC1 ZINC000083960860 491120079 /nfs/dbraw/zinc/12/00/79/491120079.db2.gz PGYATOKTTAKCGB-VIFPVBQESA-N 0 0 228.292 0.260 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399235228 491123417 /nfs/dbraw/zinc/12/34/17/491123417.db2.gz KSLMLZAZJZDYDE-YTWAJWBKSA-N 0 0 227.304 0.783 10 0 BCAERN CCCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000074773145 491124109 /nfs/dbraw/zinc/12/41/09/491124109.db2.gz IEKAKNQGKMQSST-JTQLQIEISA-N 0 0 214.309 0.623 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1cncc2ncnn21 ZINC000309838755 491156915 /nfs/dbraw/zinc/15/69/15/491156915.db2.gz BZDUTOTYJSVTSG-YUMQZZPRSA-N 0 0 219.248 0.714 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1cncc2ncnn21 ZINC000309838752 491156936 /nfs/dbraw/zinc/15/69/36/491156936.db2.gz BZDUTOTYJSVTSG-JGVFFNPUSA-N 0 0 219.248 0.714 10 0 BCAERN Nc1nc2c(CO)cc(Br)cn2n1 ZINC000757126610 582501418 /nfs/dbraw/zinc/50/14/18/582501418.db2.gz AEHBUSKGPHGBGR-UHFFFAOYSA-N 0 0 243.064 0.566 10 0 BCAERN CO[C@@H](C)[C@H]1NC(=S)N(CCF)C1=O ZINC000757129853 582503882 /nfs/dbraw/zinc/50/38/82/582503882.db2.gz JSBSKUTWYXDTTB-NTSWFWBYSA-N 0 0 220.269 0.076 10 0 BCAERN CC[C@H](C)Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000757131280 582505819 /nfs/dbraw/zinc/50/58/19/582505819.db2.gz HANCUXAVRGPVSU-WPRPVWTQSA-N 0 0 225.292 0.884 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)c(CO)s1 ZINC000757141109 582521575 /nfs/dbraw/zinc/52/15/75/582521575.db2.gz CUAVHSFDCSNVAO-BYPYZUCNSA-N 0 0 247.707 0.353 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)nc(Cl)n1 ZINC000757143383 582523342 /nfs/dbraw/zinc/52/33/42/582523342.db2.gz HEQKHMVBEFJCAQ-GSVOUGTGSA-N 0 0 248.073 0.242 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(Cl)ccn1 ZINC000757145590 582528453 /nfs/dbraw/zinc/52/84/53/582528453.db2.gz NYYJAFYVYCTYMJ-ZETCQYMHSA-N 0 0 211.652 0.799 10 0 BCAERN CC1(C)C[NH2+][C@]2(CCOC2)O[C@@]12CCOC2 ZINC000757151390 582536109 /nfs/dbraw/zinc/53/61/09/582536109.db2.gz ZJRVBQUFWFVQPI-VXGBXAGGSA-N 0 0 227.304 0.908 10 0 BCAERN CC[C@H]([NH3+])CS(=O)(=O)N1C2CCC1CC2 ZINC000757153681 582538095 /nfs/dbraw/zinc/53/80/95/582538095.db2.gz PYEVJRMXZUTDAT-IDKOKCKLSA-N 0 0 232.349 0.680 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ncc(N)cc1Cl ZINC000757153855 582539403 /nfs/dbraw/zinc/53/94/03/582539403.db2.gz VTYYNEGIOHGORX-ZETCQYMHSA-N 0 0 226.667 0.381 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@@H](c2cnnn2C)[NH2+]1 ZINC000757209045 582560127 /nfs/dbraw/zinc/56/01/27/582560127.db2.gz FJNGMZMISSNEME-CSMHCCOUSA-N 0 0 224.264 0.329 10 0 BCAERN COCCC(=O)[C@H](C)C(=O)[C@@H]1CCOC1 ZINC000379841247 582684152 /nfs/dbraw/zinc/68/41/52/582684152.db2.gz DCALDHIWVRKKMD-DTWKUNHWSA-N 0 0 214.261 0.834 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H]1CCO ZINC000303742137 534110738 /nfs/dbraw/zinc/11/07/38/534110738.db2.gz NQROOYDOCUYHKA-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN CCNC(=O)N1CCN(c2ncccc2N)CC1 ZINC000035081365 535791558 /nfs/dbraw/zinc/79/15/58/535791558.db2.gz BQLQGGXOZDKZAY-UHFFFAOYSA-N 0 0 249.318 0.515 10 0 BCAERN CC[C@@H]1CCCN1Cc1noc(CN)n1 ZINC000261538032 535820595 /nfs/dbraw/zinc/82/05/95/535820595.db2.gz XFBCKWXQTKVAHZ-MRVPVSSYSA-N 0 0 210.281 0.903 10 0 BCAERN Nc1ccnc(C(=O)NCc2ccncc2)c1 ZINC000050696302 518197942 /nfs/dbraw/zinc/19/79/42/518197942.db2.gz OKNIMQXZPAOAJO-UHFFFAOYSA-N 0 0 228.255 0.989 10 0 BCAERN CCCCCN(C)C(=O)Cn1cnc(N)n1 ZINC000038038673 520148484 /nfs/dbraw/zinc/14/84/84/520148484.db2.gz HWKIGTVXCWNZPQ-UHFFFAOYSA-N 0 0 225.296 0.509 10 0 BCAERN CCC(CC)(C(N)=O)N1CCOCC1 ZINC000095532567 521384759 /nfs/dbraw/zinc/38/47/59/521384759.db2.gz NNDCMXHYKBDQSN-UHFFFAOYSA-N 0 0 200.282 0.363 10 0 BCAERN COC(OC)c1cc(N2CCOCC2)n[nH]1 ZINC000057354344 522536154 /nfs/dbraw/zinc/53/61/54/522536154.db2.gz HSBPRWGKVZMFBL-UHFFFAOYSA-N 0 0 227.264 0.538 10 0 BCAERN COC(=O)C1([C@@H](O)c2nccn2C)CC1 ZINC000238853087 522858525 /nfs/dbraw/zinc/85/85/25/522858525.db2.gz IIAAMQOSLCFPOB-ZETCQYMHSA-N 0 0 210.233 0.407 10 0 BCAERN CC(=O)CCN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173667108 534726093 /nfs/dbraw/zinc/72/60/93/534726093.db2.gz ZEPMAQRRRIVZFN-JTQLQIEISA-N 0 0 238.291 0.466 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2ncccn2)C[C@@H]1C ZINC000227824511 523751558 /nfs/dbraw/zinc/75/15/58/523751558.db2.gz CTCDXBJAGBCIJN-VHSXEESVSA-N 0 0 235.287 0.718 10 0 BCAERN Cc1cc(C)cc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013454 524416237 /nfs/dbraw/zinc/41/62/37/524416237.db2.gz NVYWURDPDVMJAZ-VHSXEESVSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013208 524569089 /nfs/dbraw/zinc/56/90/89/524569089.db2.gz ZUFBFCDLEGSKPC-DTWKUNHWSA-N 0 0 230.227 0.576 10 0 BCAERN CCN[C@H](Cn1cccn1)C(=O)OCC ZINC000045434936 582878830 /nfs/dbraw/zinc/87/88/30/582878830.db2.gz MDWWDOSEPLZDQI-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN COC(=O)[C@@H](Cn1cccn1)NC1CC1 ZINC000045434518 582879158 /nfs/dbraw/zinc/87/91/58/582879158.db2.gz JFTQAEKONQSISI-SECBINFHSA-N 0 0 209.249 0.177 10 0 BCAERN Cc1cnn(C[C@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000045436245 582879321 /nfs/dbraw/zinc/87/93/21/582879321.db2.gz VPUPWSBVPXOHBY-VIFPVBQESA-N 0 0 209.249 0.397 10 0 BCAERN C[C@@](Cn1cccn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435324 582879367 /nfs/dbraw/zinc/87/93/67/582879367.db2.gz GSNPHUPPUHIEDG-JTQLQIEISA-N 0 0 209.249 0.478 10 0 BCAERN CN[C@@](C)(CCn1ccnc1)C(=O)OC ZINC000045432318 582879477 /nfs/dbraw/zinc/87/94/77/582879477.db2.gz QRLBBFCDSXZXGR-JTQLQIEISA-N 0 0 211.265 0.424 10 0 BCAERN CCC[NH2+][C@H](Cn1ccnc1C)C(=O)[O-] ZINC000045432765 582879485 /nfs/dbraw/zinc/87/94/85/582879485.db2.gz VBPGAHLWZHJMSK-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN C[NH2+][C@@](C)(CCCn1cncn1)C(=O)[O-] ZINC000045435776 582879504 /nfs/dbraw/zinc/87/95/04/582879504.db2.gz WPJJGUQNICOXAY-VIFPVBQESA-N 0 0 212.253 0.121 10 0 BCAERN CCN[C@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436795 582880286 /nfs/dbraw/zinc/88/02/86/582880286.db2.gz IFNRQMYMODBBDN-MRVPVSSYSA-N 0 0 231.683 0.688 10 0 BCAERN COC(=O)[C@H](N)Cn1nc(C)c(C)c1C ZINC000045437981 582880362 /nfs/dbraw/zinc/88/03/62/582880362.db2.gz AYMCMQYEEUHCDF-SECBINFHSA-N 0 0 211.265 0.309 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229013258 524986779 /nfs/dbraw/zinc/98/67/79/524986779.db2.gz ILDWHWCZGCAKEA-DTWKUNHWSA-N 0 0 230.227 0.576 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1F ZINC000229014916 524988110 /nfs/dbraw/zinc/98/81/10/524988110.db2.gz QMIRUVQUNCXJIU-DTWKUNHWSA-N 0 0 248.217 0.715 10 0 BCAERN Cc1cc2[nH]c(=O)n(C[C@@H]3CCCO3)c(=O)c2[nH]1 ZINC000229009567 525580439 /nfs/dbraw/zinc/58/04/39/525580439.db2.gz RRFSDHBLRMHNKR-QMMMGPOBSA-N 0 0 249.270 0.505 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(N2CCC[C@@H](C)C2)n1 ZINC000057346088 525662803 /nfs/dbraw/zinc/66/28/03/525662803.db2.gz BFOKCMORSKZMPS-MRVPVSSYSA-N 0 0 247.302 0.962 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2COC[C@]2(CO)C1 ZINC000307618776 526428474 /nfs/dbraw/zinc/42/84/74/526428474.db2.gz UOQUBTKXKRNDDI-JOYOIKCWSA-N 0 0 243.303 0.862 10 0 BCAERN CC(=O)N1CC=C[C@H]1C(=O)OCC(C)C ZINC000039135900 526525607 /nfs/dbraw/zinc/52/56/07/526525607.db2.gz KIOVUPUDVCWBHR-JTQLQIEISA-N 0 0 211.261 0.973 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1ccc(F)cc1 ZINC000229014552 527055276 /nfs/dbraw/zinc/05/52/76/527055276.db2.gz GXZYOCVQXQDYHG-JGVFFNPUSA-N 0 0 234.190 0.407 10 0 BCAERN NCc1nc([C@@H](N)c2ccc(F)cc2)no1 ZINC000095532884 527266385 /nfs/dbraw/zinc/26/63/85/527266385.db2.gz PAKFIHWFBBPZPU-VIFPVBQESA-N 0 0 222.223 0.716 10 0 BCAERN O=c1[nH]ccn(-c2ccccc2F)c1=O ZINC000229014336 527446632 /nfs/dbraw/zinc/44/66/32/527446632.db2.gz DUWJEDCUSCSXGR-UHFFFAOYSA-N 0 0 206.176 0.665 10 0 BCAERN CC(C)C(=O)O[C@H]1C(=O)CCO[C@@H]1C ZINC000504588154 527549825 /nfs/dbraw/zinc/54/98/25/527549825.db2.gz ZVTFQRAZSKYSCA-VXNVDRBHSA-N 0 0 200.234 0.932 10 0 BCAERN CC(C)OC(=O)N(C)[C@H](C)CS(C)(=O)=O ZINC000496777297 527809981 /nfs/dbraw/zinc/80/99/81/527809981.db2.gz ZMJFDVNIYMUZQH-MRVPVSSYSA-N 0 0 237.321 0.896 10 0 BCAERN CC[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@H]1O ZINC000400291759 529278822 /nfs/dbraw/zinc/27/88/22/529278822.db2.gz OFGDTSRWDUSEOW-AEJSXWLSSA-N 0 0 213.277 0.395 10 0 BCAERN CC1(C)[C@@H](O)C[C@@H]1NC(=O)N1CCSCC1 ZINC000334239731 535032927 /nfs/dbraw/zinc/03/29/27/535032927.db2.gz LHDMCHGPKZSUFV-IUCAKERBSA-N 0 0 244.360 0.904 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660485 535074251 /nfs/dbraw/zinc/07/42/51/535074251.db2.gz GORNITOERLCMQE-WPRPVWTQSA-N 0 0 249.376 0.766 10 0 BCAERN CC(C)[C@H](O)CN1CCn2ccnc2C1 ZINC000087538651 535149598 /nfs/dbraw/zinc/14/95/98/535149598.db2.gz NUOQCAADAHLNPH-SNVBAGLBSA-N 0 0 209.293 0.716 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCNC(=O)C1 ZINC000119785805 535163663 /nfs/dbraw/zinc/16/36/63/535163663.db2.gz WOKGLVBJAFCCBG-BDAKNGLRSA-N 0 0 212.293 0.673 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](C)[C@@H](O)C1 ZINC000351817200 535167985 /nfs/dbraw/zinc/16/79/85/535167985.db2.gz VMWFPKCQSKGTOF-BDAKNGLRSA-N 0 0 225.296 0.067 10 0 BCAERN CCC(=O)N1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000173813006 535316862 /nfs/dbraw/zinc/31/68/62/535316862.db2.gz ZXGTWEOANPKCBK-GHMZBOCLSA-N 0 0 226.320 0.576 10 0 BCAERN CCOCCC(=O)N(C)CC1CC(O)C1 ZINC000084453269 535444049 /nfs/dbraw/zinc/44/40/49/535444049.db2.gz CDRQBCJZFCSKLP-UHFFFAOYSA-N 0 0 215.293 0.642 10 0 BCAERN CCOCCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000194610515 535493504 /nfs/dbraw/zinc/49/35/04/535493504.db2.gz QVFVVEKCJGHWGX-NSHDSACASA-N 0 0 244.335 0.250 10 0 BCAERN CCNc1ccnc(N2CCN(C)CC2)n1 ZINC000050863825 535526704 /nfs/dbraw/zinc/52/67/04/535526704.db2.gz MXJOGSZHDWHHEC-UHFFFAOYSA-N 0 0 221.308 0.660 10 0 BCAERN CCCc1nc(CSC[C@H](O)CO)no1 ZINC000086660598 535534015 /nfs/dbraw/zinc/53/40/15/535534015.db2.gz LNAVFNHNWLGJNY-SSDOTTSWSA-N 0 0 232.305 0.609 10 0 BCAERN CCOC(=O)[C@H](C)SC[C@H](O)CO ZINC000086658949 535629949 /nfs/dbraw/zinc/62/99/49/535629949.db2.gz CERNGIVQDMRXQS-NKWVEPMBSA-N 0 0 208.279 0.024 10 0 BCAERN CCN1CCN(C(=O)[C@@H]2CC23CC3)[C@@H](C)C1=O ZINC000335023531 535632016 /nfs/dbraw/zinc/63/20/16/535632016.db2.gz JNDRNESNQKPBNK-UWVGGRQHSA-N 0 0 236.315 0.866 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000226242064 535646972 /nfs/dbraw/zinc/64/69/72/535646972.db2.gz QDJYANCOTUALAF-AEJSXWLSSA-N 0 0 249.376 0.766 10 0 BCAERN CCc1nnsc1C(=O)N1CCCN1 ZINC000182987892 535865207 /nfs/dbraw/zinc/86/52/07/535865207.db2.gz PQYYOEREXDVJRX-UHFFFAOYSA-N 0 0 212.278 0.451 10 0 BCAERN CN(C(=O)N1CCC[C@@H](O)C1)C1CCOCC1 ZINC000335907885 536017346 /nfs/dbraw/zinc/01/73/46/536017346.db2.gz XDGDDUNKZXUDAQ-LLVKDONJSA-N 0 0 242.319 0.674 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660079 536161012 /nfs/dbraw/zinc/16/10/12/536161012.db2.gz HALNMWGNJVJHDN-DJLDLDEBSA-N 0 0 235.349 0.376 10 0 BCAERN CNC(=O)N1CCN(c2cccc(N)c2)CC1 ZINC000020265371 536318855 /nfs/dbraw/zinc/31/88/55/536318855.db2.gz BDQXHUPGBLCAQN-UHFFFAOYSA-N 0 0 234.303 0.730 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1ccoc1)C(C)C ZINC000178722965 536381951 /nfs/dbraw/zinc/38/19/51/536381951.db2.gz JRVIVLVWOTVSRI-SECBINFHSA-N 0 0 224.260 0.780 10 0 BCAERN CN1CCCn2cnc(=O)c(Br)c21 ZINC000096985982 536398161 /nfs/dbraw/zinc/39/81/61/536398161.db2.gz HSDQLCPPLFEWFI-UHFFFAOYSA-N 0 0 244.092 0.846 10 0 BCAERN CN1CCO[C@H](CNC(=O)CC2CCC2)C1 ZINC000172921702 536444173 /nfs/dbraw/zinc/44/41/73/536444173.db2.gz JJZDHJJFPZVSPJ-LLVKDONJSA-N 0 0 226.320 0.623 10 0 BCAERN COC[C@H]1CCN(C(=O)N2CC[C@@H](O)C2)C1 ZINC000334239481 536539632 /nfs/dbraw/zinc/53/96/32/536539632.db2.gz NQWFMKFMXJNGOJ-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN COC(=O)[C@H](CC(C)C)N1CCO[C@H](CO)C1 ZINC000351873997 536651606 /nfs/dbraw/zinc/65/16/06/536651606.db2.gz ZDQGLLCVEGUFFR-QWRGUYRKSA-N 0 0 245.319 0.267 10 0 BCAERN COCCN(C)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225641463 536773029 /nfs/dbraw/zinc/77/30/29/536773029.db2.gz ZEDKHIQJOJVVDP-UHFFFAOYSA-N 0 0 248.282 0.900 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@H](O)COCC(C)C ZINC000176344111 536827409 /nfs/dbraw/zinc/82/74/09/536827409.db2.gz LKACLUZLLKNWGL-WDEREUQCSA-N 0 0 247.335 0.419 10 0 BCAERN COc1ccc([C@@H]2NC(=O)[C@@H]3COCCN23)cc1 ZINC000093883484 536893667 /nfs/dbraw/zinc/89/36/67/536893667.db2.gz GAVYXSJGCYXGEU-NWDGAFQWSA-N 0 0 248.282 0.524 10 0 BCAERN COc1cccc(N2CCNC(=O)N2)c1 ZINC000013759039 537125607 /nfs/dbraw/zinc/12/56/07/537125607.db2.gz CMXDPSSUGYBWKV-UHFFFAOYSA-N 0 0 207.233 0.729 10 0 BCAERN CCCC[C@@H](C)[C@@H](O)[C@H]([NH2+]C)C(=O)[O-] ZINC000006592736 560206226 /nfs/dbraw/zinc/20/62/26/560206226.db2.gz HGBRSLPVPAQWHK-HRDYMLBCSA-N 0 0 203.282 0.846 10 0 in-vitro BCAERN COC(=O)[C@@H](CC(C)C)n1ncc(N)n1 ZINC000725250662 538028689 /nfs/dbraw/zinc/02/86/89/538028689.db2.gz NYDYJCIEXLAFHK-SSDOTTSWSA-N 0 0 212.253 0.621 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CC[C@H](O)C2)c1 ZINC000725252673 538035351 /nfs/dbraw/zinc/03/53/51/538035351.db2.gz UUMDWTGUYHEJAT-SFYZADRCSA-N 0 0 230.289 0.373 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CC[C@H](O)C2)c1 ZINC000725252674 538035452 /nfs/dbraw/zinc/03/54/52/538035452.db2.gz UUMDWTGUYHEJAT-YUMQZZPRSA-N 0 0 230.289 0.373 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1ncc(N)n1 ZINC000725250694 538028036 /nfs/dbraw/zinc/02/80/36/538028036.db2.gz OQCRDIMTSGNLRU-RNFRBKRXSA-N 0 0 211.269 0.336 10 0 BCAERN COCCC(O)=CC(=O)[C@@H]1CCOC1 ZINC000229650971 538020741 /nfs/dbraw/zinc/02/07/41/538020741.db2.gz QOGXGFXARLKBPF-MRVPVSSYSA-N 0 0 200.234 0.588 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CC(F)(F)F ZINC000725257897 538069544 /nfs/dbraw/zinc/06/95/44/538069544.db2.gz ZDSMIICATVNEMI-UHFFFAOYSA-N 0 0 246.196 0.823 10 0 BCAERN COc1cccc(Cn2ncc(N)n2)c1 ZINC000074205799 566276315 /nfs/dbraw/zinc/27/63/15/566276315.db2.gz ZSCWIJQBCQNWIV-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)Cn1ccnc1 ZINC000324318409 566369039 /nfs/dbraw/zinc/36/90/39/566369039.db2.gz GXKUCAUIKUXKNA-VIFPVBQESA-N 0 0 225.292 0.406 10 0 BCAERN COC(=O)C1(C[C@@H]2CO2)CCS(=O)(=O)CC1 ZINC000669372457 566421110 /nfs/dbraw/zinc/42/11/10/566421110.db2.gz TYVVTDDZXYRMAF-MRVPVSSYSA-N 0 0 248.300 0.143 10 0 BCAERN CNS(=O)(=O)Cc1cc(F)cc(OC)c1 ZINC000669376043 566421953 /nfs/dbraw/zinc/42/19/53/566421953.db2.gz CPBKHHORFBFVAY-UHFFFAOYSA-N 0 0 233.264 0.884 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCc2cccnc21 ZINC000669375968 566422091 /nfs/dbraw/zinc/42/20/91/566422091.db2.gz ACCASFAOSDFRGT-MRVPVSSYSA-N 0 0 212.274 0.618 10 0 BCAERN CCCS(=O)(=O)NC[C@H](N)C(F)(F)F ZINC000669380686 566424351 /nfs/dbraw/zinc/42/43/51/566424351.db2.gz SXYDRKZOUCVVRG-YFKPBYRVSA-N 0 0 234.243 0.205 10 0 BCAERN COCCCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000260866932 566479525 /nfs/dbraw/zinc/47/95/25/566479525.db2.gz XCXVCOPURSUIBC-UHFFFAOYSA-N 0 0 226.232 0.548 10 0 BCAERN c1cc([C@H]2CCNc3nnnn32)ccn1 ZINC000232480443 566490790 /nfs/dbraw/zinc/49/07/90/566490790.db2.gz UBJBDPZHSMSWRU-MRVPVSSYSA-N 0 0 202.221 0.473 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@H](O)[C@@H](CO)CO2)OC1 ZINC000238770078 560040678 /nfs/dbraw/zinc/04/06/78/560040678.db2.gz VDWRKBZMQNPUOB-RHYQMDGZSA-N 0 0 230.304 0.909 10 0 endogenous,in-man BCAERN COC(=O)c1cncc2c1CC(=O)N[C@H]2C ZINC000004098469 560195674 /nfs/dbraw/zinc/19/56/74/560195674.db2.gz KSMITTDZTTZFML-LURJTMIESA-N 0 0 220.228 0.602 10 0 in-vitro BCAERN COc1cc2c(cc1O)C(=O)N(C)C2=O ZINC000013481384 560217389 /nfs/dbraw/zinc/21/73/89/560217389.db2.gz STQUCJZSEVAMPY-UHFFFAOYSA-N 0 0 207.185 0.627 10 0 biogenic,in-vitro BCAERN CCC(=O)OC[C@@H](COC(C)=O)OC(C)=O ZINC000015261744 571738356 /nfs/dbraw/zinc/73/83/56/571738356.db2.gz LVONJPHZHFUJEU-SECBINFHSA-N 0 0 232.232 0.434 10 0 endogenous,in-man BCAERN C[NH+](C)C(C)(C)c1nc(C(=O)[O-])cc(=O)[nH]1 ZINC000395484026 583059451 /nfs/dbraw/zinc/05/94/51/583059451.db2.gz CDKCCQRSCBODMR-UHFFFAOYSA-N 0 0 225.248 0.677 10 0 BCAERN Cc1cn(CC[C@@H]2CCNC2=O)nc1N ZINC000395899917 583071864 /nfs/dbraw/zinc/07/18/64/583071864.db2.gz JVYRCDSYBCCEGK-QMMMGPOBSA-N 0 0 208.265 0.130 10 0 BCAERN C/C(=C/Cn1cnc2c1ncnc2N)CO ZINC000029464408 581097134 /nfs/dbraw/zinc/09/71/34/581097134.db2.gz YIWWRMQTCCDFRT-UQCOIBPSSA-N 0 0 219.248 0.347 10 0 BCAERN COCCNCc1nc(Cc2ccncc2)no1 ZINC000111347660 588744452 /nfs/dbraw/zinc/74/44/52/588744452.db2.gz XFAMSRBJQWHQKE-UHFFFAOYSA-N 0 0 248.286 0.791 10 0 BCAERN CC(=O)N[C@@H]1CCCN(CN2CCCC2=O)C1 ZINC000113241085 588828065 /nfs/dbraw/zinc/82/80/65/588828065.db2.gz AXVGVEFLTSQLRZ-LLVKDONJSA-N 0 0 239.319 0.167 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]1(C)[C@@H]1CCOC1 ZINC000234591461 582461222 /nfs/dbraw/zinc/46/12/22/582461222.db2.gz GAFOPAVVXWVDSW-YEPSODPASA-N 0 0 220.652 0.920 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H]1CCC[C@@H]1CN2 ZINC000234619779 582462680 /nfs/dbraw/zinc/46/26/80/582462680.db2.gz NJAKNKJXHVHWIS-RQJHMYQMSA-N 0 0 222.248 0.831 10 0 BCAERN COC(=O)c1cnc(C(N)=S)s1 ZINC000757120490 582495946 /nfs/dbraw/zinc/49/59/46/582495946.db2.gz ALIAFRSHYNKADP-UHFFFAOYSA-N 0 0 202.260 0.564 10 0 BCAERN O=S1(=O)CC[C@H](n2ncc3ncccc32)C1 ZINC000757122586 582497660 /nfs/dbraw/zinc/49/76/60/582497660.db2.gz QTNMXTHCYVPGSC-QMMMGPOBSA-N 0 0 237.284 0.791 10 0 BCAERN COC[C@H](O)c1ncc(C(=O)OC)s1 ZINC000757122797 582497781 /nfs/dbraw/zinc/49/77/81/582497781.db2.gz FJIJQBYOTUQEEH-YFKPBYRVSA-N 0 0 217.246 0.610 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1c1noc([C@H](N)CO)n1 ZINC000757122857 582497824 /nfs/dbraw/zinc/49/78/24/582497824.db2.gz YZVZOQRXBDZZHE-HRDYMLBCSA-N 0 0 240.307 0.829 10 0 BCAERN CO[C@H](C)[C@H](N)c1nc(N(C)C)no1 ZINC000757122490 582498035 /nfs/dbraw/zinc/49/80/35/582498035.db2.gz WGWCCWBQWJMJAI-RITPCOANSA-N 0 0 200.242 0.170 10 0 BCAERN COc1cccc2c(S(N)(=O)=O)c[nH]c21 ZINC000757127566 582503578 /nfs/dbraw/zinc/50/35/78/582503578.db2.gz LSYZUWYOELOVIM-UHFFFAOYSA-N 0 0 226.257 0.824 10 0 BCAERN COC[C@@H](O)c1nc(C)c(C(=O)OC)s1 ZINC000757129653 582503706 /nfs/dbraw/zinc/50/37/06/582503706.db2.gz NTZMTCHTAUJYIH-ZCFIWIBFSA-N 0 0 231.273 0.918 10 0 BCAERN Cn1ccc2cc(NC(CO)CO)ccc21 ZINC000757135329 582514261 /nfs/dbraw/zinc/51/42/61/582514261.db2.gz ZQZQBMUCWAUEOF-UHFFFAOYSA-N 0 0 220.272 0.943 10 0 BCAERN C[C@H]1N[C@@]2(CCS(=O)(=O)C2)OCC12CC2 ZINC000757139019 582519166 /nfs/dbraw/zinc/51/91/66/582519166.db2.gz FKQLXTYVCWMCMT-SCZZXKLOSA-N 0 0 231.317 0.290 10 0 BCAERN NC(=O)[C@@H]1CCN1c1csc(C=O)c1 ZINC000757143598 582524039 /nfs/dbraw/zinc/52/40/39/582524039.db2.gz MCDWHYGUYDWGFE-QMMMGPOBSA-N 0 0 210.258 0.625 10 0 BCAERN NC(=O)[C@H]1CCN1c1cnc(Cl)cn1 ZINC000757144470 582526132 /nfs/dbraw/zinc/52/61/32/582526132.db2.gz KKRXOPKQGAXJMG-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN CC(C)(Br)C(=O)N1CC[C@H]1C(N)=O ZINC000757145501 582528199 /nfs/dbraw/zinc/52/81/99/582528199.db2.gz LMJMVQIJGUOZBS-YFKPBYRVSA-N 0 0 249.108 0.246 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(C=O)s1 ZINC000757146046 582528859 /nfs/dbraw/zinc/52/88/59/582528859.db2.gz PXPJZPFAYKRMRZ-ZETCQYMHSA-N 0 0 210.258 0.625 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)ncc1F ZINC000757146347 582529597 /nfs/dbraw/zinc/52/95/97/582529597.db2.gz QEDPCUCZRUYNDB-RXMQYKEDSA-N 0 0 230.630 0.333 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)ncc1F ZINC000757146348 582529697 /nfs/dbraw/zinc/52/96/97/582529697.db2.gz QEDPCUCZRUYNDB-YFKPBYRVSA-N 0 0 230.630 0.333 10 0 BCAERN NC(=O)[C@H]1CCN1c1cccc(Cl)n1 ZINC000757146400 582529821 /nfs/dbraw/zinc/52/98/21/582529821.db2.gz QLBMQCQHINUOPL-ZCFIWIBFSA-N 0 0 211.652 0.799 10 0 BCAERN C1OCC12CCO[C@]1(CCCOCC1)N2 ZINC000757148692 582532268 /nfs/dbraw/zinc/53/22/68/582532268.db2.gz NVRIZGLTYDVTTH-NSHDSACASA-N 0 0 213.277 0.662 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(Cl)nnc1Cl ZINC000757148056 582532431 /nfs/dbraw/zinc/53/24/31/582532431.db2.gz WIKVNOYLWQDOOH-BYPYZUCNSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@@H]1CCN1[C@H]1CCCCCC1=O ZINC000757151581 582535301 /nfs/dbraw/zinc/53/53/01/582535301.db2.gz QCFRCCNTKWZROK-IUCAKERBSA-N 0 0 210.277 0.448 10 0 BCAERN NC(=O)[C@@H]1CCN1[C@@H]1CCCCCC1=O ZINC000757151566 582535766 /nfs/dbraw/zinc/53/57/66/582535766.db2.gz QCFRCCNTKWZROK-BDAKNGLRSA-N 0 0 210.277 0.448 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cccc(Cl)c1N ZINC000757151784 582536047 /nfs/dbraw/zinc/53/60/47/582536047.db2.gz QOHBBFOOBFXGTO-QMMMGPOBSA-N 0 0 225.679 0.986 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cc(Cl)ccn1 ZINC000757156344 582539618 /nfs/dbraw/zinc/53/96/18/582539618.db2.gz KBOUZSUCDNXXRB-VIFPVBQESA-N 0 0 225.679 0.795 10 0 BCAERN NC(=O)[C@@H]1CCN1CCCCC(N)=S ZINC000757155369 582540480 /nfs/dbraw/zinc/54/04/80/582540480.db2.gz GMXMIIHOGPOLJI-ZETCQYMHSA-N 0 0 215.322 0.002 10 0 BCAERN O=Cc1cn([C@@H]2C[NH+]3CCC2CC3)nc1C(=O)[O-] ZINC000757168698 582549960 /nfs/dbraw/zinc/54/99/60/582549960.db2.gz LCRMUAQMPAQCJX-SNVBAGLBSA-N 0 0 249.270 0.661 10 0 BCAERN O=C([O-])c1c2n(nc1C1CC1)CC[NH2+]C2 ZINC000757172996 582551797 /nfs/dbraw/zinc/55/17/97/582551797.db2.gz WMIMELAKFTWOCX-UHFFFAOYSA-N 0 0 207.233 0.562 10 0 BCAERN CN(C)c1nc(=O)c(-c2ccncc2)c(N)[nH]1 ZINC000757178880 582553620 /nfs/dbraw/zinc/55/36/20/582553620.db2.gz VMDSTYUPCQPCLU-UHFFFAOYSA-N 0 0 231.259 0.892 10 0 BCAERN COC(=O)c1nc(N)sc1-c1cncnc1 ZINC000757188616 582556040 /nfs/dbraw/zinc/55/60/40/582556040.db2.gz NPSQBMUGLGIZJV-UHFFFAOYSA-N 0 0 236.256 0.969 10 0 BCAERN Cc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])nn1C ZINC000757192038 582556356 /nfs/dbraw/zinc/55/63/56/582556356.db2.gz LOIUYTGOGAWIAA-SFYZADRCSA-N 0 0 209.249 0.116 10 0 BCAERN Cc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])nn1 ZINC000757193452 582557564 /nfs/dbraw/zinc/55/75/64/582557564.db2.gz QCVOJSDQLLMJOL-JGVFFNPUSA-N 0 0 207.233 0.173 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@@H]1COc2ccccc2O1 ZINC000757194089 582558395 /nfs/dbraw/zinc/55/83/95/582558395.db2.gz VVFPCBATQSVLHI-SBMIAAHKSA-N 0 0 249.266 0.747 10 0 BCAERN Cc1nn(CC(F)F)cc1CS(N)(=O)=O ZINC000757196072 582558598 /nfs/dbraw/zinc/55/85/98/582558598.db2.gz PCZBMSHTHJUYCY-UHFFFAOYSA-N 0 0 239.247 0.245 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1COc2ccccc2O1 ZINC000757194090 582558654 /nfs/dbraw/zinc/55/86/54/582558654.db2.gz VVFPCBATQSVLHI-YGOYTEALSA-N 0 0 249.266 0.747 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)C(C)(F)F ZINC000300887356 582595659 /nfs/dbraw/zinc/59/56/59/582595659.db2.gz NXTBOJJJAHZOCR-SCSAIBSYSA-N 0 0 208.160 0.589 10 0 BCAERN Cn1cc([C@H]2CCNc3ncnn32)cn1 ZINC000236113800 582639160 /nfs/dbraw/zinc/63/91/60/582639160.db2.gz VNTBPMSKSGXBDZ-MRVPVSSYSA-N 0 0 204.237 0.417 10 0 BCAERN Fc1ccc([C@H]2CCNc3nnnn32)nc1 ZINC000236240401 582642504 /nfs/dbraw/zinc/64/25/04/582642504.db2.gz SYSGBNXQWVKKGI-MRVPVSSYSA-N 0 0 220.211 0.612 10 0 BCAERN NC(=O)c1cc2n(n1)[C@@H]1CCC[C@@H]1CN2 ZINC000236283634 582645214 /nfs/dbraw/zinc/64/52/14/582645214.db2.gz JKGUYHBBDLSTHG-HTRCEHHLSA-N 0 0 206.249 0.749 10 0 BCAERN Nc1ccc(=O)n(CCCCCCO)c1 ZINC000236327152 582652323 /nfs/dbraw/zinc/65/23/23/582652323.db2.gz JEKFRDWJAJABGU-UHFFFAOYSA-N 0 0 210.277 0.983 10 0 BCAERN OCC[C@@H]1CNc2nc(C3CCC3)nn2C1 ZINC000236496489 582656924 /nfs/dbraw/zinc/65/69/24/582656924.db2.gz JYZKNTJAPIBGOU-MRVPVSSYSA-N 0 0 222.292 0.970 10 0 BCAERN OCC[C@H]1CNc2nc(C(F)(F)F)nn2C1 ZINC000236499853 582657246 /nfs/dbraw/zinc/65/72/46/582657246.db2.gz YYVPMOJHUPCANU-YFKPBYRVSA-N 0 0 236.197 0.721 10 0 BCAERN OCc1nc2n(n1)[C@H]([C@H]1CCOC1)CCN2 ZINC000236525604 582658577 /nfs/dbraw/zinc/65/85/77/582658577.db2.gz JSWLXKAUNPAJEO-YUMQZZPRSA-N 0 0 224.264 0.164 10 0 BCAERN C[C@H](Cn1cc(Br)c(N)n1)C(N)=O ZINC000040516269 582676041 /nfs/dbraw/zinc/67/60/41/582676041.db2.gz DBSZJDNXTKDHRG-SCSAIBSYSA-N 0 0 247.096 0.349 10 0 BCAERN NC(=O)CCCCn1cc(N)ccc1=O ZINC000379784997 582683426 /nfs/dbraw/zinc/68/34/26/582683426.db2.gz RWSCPNFCYNQTQS-UHFFFAOYSA-N 0 0 209.249 0.086 10 0 BCAERN C[NH2+][C@H](Cn1cnc(C(C)C)n1)C(=O)[O-] ZINC000379947179 582685104 /nfs/dbraw/zinc/68/51/04/582685104.db2.gz DFSLTXWNZGKILY-SSDOTTSWSA-N 0 0 212.253 0.074 10 0 BCAERN COC(OC)C(=O)C1=C(O)C(C)(C)OC1 ZINC000382217835 582701021 /nfs/dbraw/zinc/70/10/21/582701021.db2.gz MFYYRTCOXOKNJP-LURJTMIESA-N 0 0 216.233 0.169 10 0 BCAERN O=C([O-])C1=NO[C@]2(C1)C[C@H]1CCC[N@H+](C1)C2 ZINC000725246142 582736641 /nfs/dbraw/zinc/73/66/41/582736641.db2.gz KXOOXYMAQQTFAJ-KCJUWKMLSA-N 0 0 224.260 0.702 10 0 BCAERN COC(=O)[C@H](CC(=O)C(F)F)C(C)=O ZINC000725248209 582739338 /nfs/dbraw/zinc/73/93/38/582739338.db2.gz OBQSEMZFKVFKCL-RXMQYKEDSA-N 0 0 208.160 0.589 10 0 BCAERN CCCOCCOC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000107414644 582797877 /nfs/dbraw/zinc/79/78/77/582797877.db2.gz LGXFJMGYMXVULA-BDAKNGLRSA-N 0 0 230.260 0.765 10 0 BCAERN CC[NH2+][C@@H](Cn1ccnc1CC)C(=O)[O-] ZINC000045460437 582880438 /nfs/dbraw/zinc/88/04/38/582880438.db2.gz GLAFPISJNPAGKY-QMMMGPOBSA-N 0 0 211.265 0.508 10 0 BCAERN CCOC(=O)c1noc(-c2cnn(C)n2)n1 ZINC000390375677 582893173 /nfs/dbraw/zinc/89/31/73/582893173.db2.gz QGSNAEZNQCTOIL-UHFFFAOYSA-N 0 0 223.192 0.042 10 0 BCAERN CCOC(=O)c1noc([C@@H]2COC[C@H]2C)n1 ZINC000705172147 582954757 /nfs/dbraw/zinc/95/47/57/582954757.db2.gz MSJJRKHPCOAVFG-RNFRBKRXSA-N 0 0 226.232 0.996 10 0 BCAERN CS(=O)(=O)CCCC[C@H](O)c1cn[nH]c1 ZINC000705755245 582956333 /nfs/dbraw/zinc/95/63/33/582956333.db2.gz DEHMRXGUPINKSA-VIFPVBQESA-N 0 0 232.305 0.658 10 0 BCAERN C[NH+](C)C(C)(C)c1ncc(C(=O)[O-])c(=O)[nH]1 ZINC000395481516 583058852 /nfs/dbraw/zinc/05/88/52/583058852.db2.gz BPJPXQNUGAKUPC-UHFFFAOYSA-N 0 0 225.248 0.677 10 0 BCAERN O=C(N[C@H]1CCCC1(F)F)[C@@H]1CNC(=O)C1 ZINC000398255730 583126086 /nfs/dbraw/zinc/12/60/86/583126086.db2.gz CJCKQZNLSSISRE-BQBZGAKWSA-N 0 0 232.230 0.427 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCc1cn[nH]n1 ZINC000398371250 583129558 /nfs/dbraw/zinc/12/95/58/583129558.db2.gz QWYCORDWFAMLKD-VXNVDRBHSA-N 0 0 208.265 0.857 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1cc(N)cn1 ZINC000020420462 583131108 /nfs/dbraw/zinc/13/11/08/583131108.db2.gz INDMSECMCIQHCX-MRVPVSSYSA-N 0 0 210.281 0.943 10 0 BCAERN NCC(F)(F)CN1CC(OC(F)F)C1 ZINC000398920285 583168231 /nfs/dbraw/zinc/16/82/31/583168231.db2.gz ZQUZXTYFBRIELE-UHFFFAOYSA-N 0 0 216.178 0.504 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cccc(=O)[nH]1 ZINC000236534111 583203857 /nfs/dbraw/zinc/20/38/57/583203857.db2.gz KPEUTNYQQJJQKV-RKDXNWHRSA-N 0 0 236.271 0.408 10 0 BCAERN COC(=O)c1ccc2nc(=O)[nH]cc2c1 ZINC000204683192 583390240 /nfs/dbraw/zinc/39/02/40/583390240.db2.gz HVSDYHBZUMPZHM-UHFFFAOYSA-N 0 0 204.185 0.710 10 0 BCAERN COCC[NH2+]C[C@@H](O)C(Cl)(Cl)Cl ZINC000669383332 583950061 /nfs/dbraw/zinc/95/00/61/583950061.db2.gz SQEPZBFWEXLSQJ-RXMQYKEDSA-N 0 0 236.526 0.954 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC=C(Cl)C1 ZINC000898190161 584094966 /nfs/dbraw/zinc/09/49/66/584094966.db2.gz PHMPOYLRWPWIIU-ZCFIWIBFSA-N 0 0 231.683 0.398 10 0 BCAERN CO[C@@H](C)C(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898867673 584162140 /nfs/dbraw/zinc/16/21/40/584162140.db2.gz BQUKYZNEPHHEGA-WDSKDSINSA-N 0 0 213.237 0.327 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000900251213 584289497 /nfs/dbraw/zinc/28/94/97/584289497.db2.gz GZOFHDHATHFLFY-ZSZRGSJWSA-N 0 0 240.303 0.051 10 0 BCAERN CC[C@@H](O)[C@H](C)C(=O)N1CCn2ccnc2C1 ZINC000900665306 584337950 /nfs/dbraw/zinc/33/79/50/584337950.db2.gz JOFWWGAHXFIQHN-VHSXEESVSA-N 0 0 237.303 0.632 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000900735804 584346922 /nfs/dbraw/zinc/34/69/22/584346922.db2.gz NYJWPCSNVINUNB-BCEXGZMNSA-N 0 0 249.314 0.673 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000900735809 584347562 /nfs/dbraw/zinc/34/75/62/584347562.db2.gz NYJWPCSNVINUNB-YGEYTSGZSA-N 0 0 249.314 0.673 10 0 BCAERN C/C=C\[C@H](O)C(=O)NC[C@@H](O)C(C)(C)C ZINC000901071739 584377892 /nfs/dbraw/zinc/37/78/92/584377892.db2.gz KPFWXSXBHYWKDW-FEDQFDDPSA-N 0 0 215.293 0.447 10 0 BCAERN CNC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C ZINC000116550915 589002037 /nfs/dbraw/zinc/00/20/37/589002037.db2.gz FMODLLIUCLOYPO-QMMMGPOBSA-N 0 0 244.291 0.368 10 0 BCAERN O=Cc1ccc(N2CCO[C@H](CO)C2)s1 ZINC000088092564 584907453 /nfs/dbraw/zinc/90/74/53/584907453.db2.gz OWSAENGGZMADBW-QMMMGPOBSA-N 0 0 227.285 0.758 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cncs1 ZINC000260985328 585024324 /nfs/dbraw/zinc/02/43/24/585024324.db2.gz RDGYUWVOXQGMAX-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN COC(=O)c1n[nH]nc1-c1c[nH]nc1C ZINC000260989665 585024458 /nfs/dbraw/zinc/02/44/58/585024458.db2.gz SGKUQWVSQRXYKO-UHFFFAOYSA-N 0 0 207.193 0.290 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnccn1 ZINC000261008492 585024501 /nfs/dbraw/zinc/02/45/01/585024501.db2.gz WZOGILZRPSJZJF-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccsn1 ZINC000261007671 585024584 /nfs/dbraw/zinc/02/45/84/585024584.db2.gz WRIIDKAHRVKWKR-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN C[C@@H](Cn1cc(N)cn1)CS(C)(=O)=O ZINC000707302437 585030017 /nfs/dbraw/zinc/03/00/17/585030017.db2.gz LLHLVVBWLYURHD-ZETCQYMHSA-N 0 0 217.294 0.146 10 0 BCAERN CC1([C@@H]2CCNc3nc(C(N)=O)nn32)CC1 ZINC000232910541 585033187 /nfs/dbraw/zinc/03/31/87/585033187.db2.gz RULYCIRZAGUHAH-LURJTMIESA-N 0 0 221.264 0.534 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC2(CC1)OCCO2 ZINC000103429652 585102390 /nfs/dbraw/zinc/10/23/90/585102390.db2.gz WAHHASCPPZLJLI-SNVBAGLBSA-N 0 0 243.303 0.634 10 0 BCAERN COC[C@H](C)C(=O)OCCN1CCCC1=O ZINC000103552119 585335835 /nfs/dbraw/zinc/33/58/35/585335835.db2.gz CIMDCOYXMBHVLV-VIFPVBQESA-N 0 0 229.276 0.435 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@@H]1CCCO1 ZINC000103552389 585335870 /nfs/dbraw/zinc/33/58/70/585335870.db2.gz QZKGMMTZWJLGLT-BDAKNGLRSA-N 0 0 202.250 0.991 10 0 BCAERN C=CC(=O)N1CCCN(c2cccnn2)CC1 ZINC000791363136 585978975 /nfs/dbraw/zinc/97/89/75/585978975.db2.gz CMDRRQFGTPDVLD-UHFFFAOYSA-N 0 0 232.287 0.701 10 0 BCAERN COCCOCCOC(=O)[C@@H](C)COC ZINC000103696723 586417117 /nfs/dbraw/zinc/41/71/17/586417117.db2.gz YXPNNUCRHQDHPQ-VIFPVBQESA-N 0 0 220.265 0.475 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1[nH]nc2ccccc21 ZINC000757187120 586434711 /nfs/dbraw/zinc/43/47/11/586434711.db2.gz CSMFWHXEOOARCO-IUCAKERBSA-N 0 0 231.255 0.951 10 0 BCAERN COCc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])no1 ZINC000757191331 586435358 /nfs/dbraw/zinc/43/53/58/586435358.db2.gz KGIVZGIEWURVSO-HTQZYQBOSA-N 0 0 226.232 0.209 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1Cc2ccccc2O1 ZINC000757192893 586435948 /nfs/dbraw/zinc/43/59/48/586435948.db2.gz OJGMHAJIKBGFOY-HOSYDEDBSA-N 0 0 233.267 0.910 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCC[C@@]12CCCOCC2 ZINC000757212773 586437284 /nfs/dbraw/zinc/43/72/84/586437284.db2.gz RFKVRNOZCCUALD-UWVGGRQHSA-N 0 0 249.332 0.251 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCC[C@]12CCSC2 ZINC000757210005 586438227 /nfs/dbraw/zinc/43/82/27/586438227.db2.gz JYZOBSRSWAECMZ-JGVFFNPUSA-N 0 0 237.346 0.187 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@H](c2cnn(C)c2)[NH2+]1 ZINC000757210202 586438511 /nfs/dbraw/zinc/43/85/11/586438511.db2.gz AKXZLFKXMBCXSJ-KHQFGBGNSA-N 0 0 223.276 0.934 10 0 BCAERN O=C([O-])[C@H]1CC[C@H](c2cncnc2)[NH2+]C1 ZINC000757217715 586441465 /nfs/dbraw/zinc/44/14/65/586441465.db2.gz SCROHSFPVSYUTP-IONNQARKSA-N 0 0 207.233 0.602 10 0 BCAERN CCn1cc([C@@H]2CCC[NH2+][C@@H]2C(=O)[O-])cn1 ZINC000757232806 586442991 /nfs/dbraw/zinc/44/29/91/586442991.db2.gz JKJDUDGNXRZWIK-UWVGGRQHSA-N 0 0 223.276 0.823 10 0 BCAERN Cn1cc([C@H]2CCC[NH2+][C@@H]2C(=O)[O-])cn1 ZINC000757230984 586442999 /nfs/dbraw/zinc/44/29/99/586442999.db2.gz GGSGGXVNWQDKFC-BDAKNGLRSA-N 0 0 209.249 0.340 10 0 BCAERN CC[C@H](CO)n1nnc2c1nc[nH]c2=S ZINC000757565822 586461532 /nfs/dbraw/zinc/46/15/32/586461532.db2.gz BQUSBWSFDTTWOY-RXMQYKEDSA-N 0 0 225.277 0.453 10 0 BCAERN COC(=O)c1cc(-c2cnnn2C)sn1 ZINC000757569090 586462343 /nfs/dbraw/zinc/46/23/43/586462343.db2.gz WCTOGYBSSBNSBB-UHFFFAOYSA-N 0 0 224.245 0.725 10 0 BCAERN COC(Cn1nnc2c1nc[nH]c2=S)OC ZINC000757569026 586462386 /nfs/dbraw/zinc/46/23/86/586462386.db2.gz RYSVRCUAPBYTPT-UHFFFAOYSA-N 0 0 241.276 0.129 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1noc(C)n1 ZINC000105546048 588199823 /nfs/dbraw/zinc/19/98/23/588199823.db2.gz FPXAHKQAINWPDT-RNFRBKRXSA-N 0 0 240.215 0.230 10 0 BCAERN Cn1ncc(Cl)c1[C@H]([NH3+])CC(=O)[O-] ZINC000107193845 588337726 /nfs/dbraw/zinc/33/77/26/588337726.db2.gz CUKMVGGFIRNXDS-RXMQYKEDSA-N 0 0 203.629 0.548 10 0 BCAERN Cn1ncc(Cl)c1[C@@H]([NH3+])CC(=O)[O-] ZINC000107193847 588338163 /nfs/dbraw/zinc/33/81/63/588338163.db2.gz CUKMVGGFIRNXDS-YFKPBYRVSA-N 0 0 203.629 0.548 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC(=O)C1CC1 ZINC000109373527 588558266 /nfs/dbraw/zinc/55/82/66/588558266.db2.gz DEUKDNNDQHTBRS-YUMQZZPRSA-N 0 0 226.228 0.318 10 0 BCAERN [NH3+][C@@H](C(=O)N[C@H]1CCCOC1)c1ccccc1 ZINC000109549034 588568210 /nfs/dbraw/zinc/56/82/10/588568210.db2.gz FSGBFNRFTAJIED-NWDGAFQWSA-N 0 0 234.299 0.982 10 0 BCAERN CCOCCCOC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000118151501 589155409 /nfs/dbraw/zinc/15/54/09/589155409.db2.gz VYYSSNWNSPOGEB-BDAKNGLRSA-N 0 0 230.260 0.765 10 0 BCAERN Cc1ccnn1[C@H](C)C[C@@](C)([NH3+])C(=O)[O-] ZINC000203550223 589246035 /nfs/dbraw/zinc/24/60/35/589246035.db2.gz ZYQMQBNIINHOJY-PSASIEDQSA-N 0 0 211.265 0.945 10 0 BCAERN CCN1C[C@@H](COC(=O)[C@@H](C)COC)CC1=O ZINC000123663873 589764789 /nfs/dbraw/zinc/76/47/89/589764789.db2.gz PKOCQZYGTAJJOO-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN CCN1C[C@H](COC(=O)[C@H](C)COC)CC1=O ZINC000123664126 589765065 /nfs/dbraw/zinc/76/50/65/589765065.db2.gz PKOCQZYGTAJJOO-NXEZZACHSA-N 0 0 243.303 0.681 10 0 BCAERN CCN1C[C@@H](COC(=O)[C@H](C)COC)CC1=O ZINC000123664354 589765228 /nfs/dbraw/zinc/76/52/28/589765228.db2.gz PKOCQZYGTAJJOO-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN OC[C@H]1COCCN1Cc1ccc(Cl)nc1 ZINC000123885394 589846934 /nfs/dbraw/zinc/84/69/34/589846934.db2.gz QCHPLNAJOGYOGS-JTQLQIEISA-N 0 0 242.706 0.928 10 0 BCAERN CCNC(=S)NC[C@H]1CN(CC)CCO1 ZINC000123889647 589848382 /nfs/dbraw/zinc/84/83/82/589848382.db2.gz SSKKMXWARDXIID-VIFPVBQESA-N 0 0 231.365 0.191 10 0 BCAERN O=C(N1CCCC1)N1CCn2ccnc2C1 ZINC000125275738 590159646 /nfs/dbraw/zinc/15/96/46/590159646.db2.gz ANIWUECRKJCSQD-UHFFFAOYSA-N 0 0 220.276 0.915 10 0 BCAERN COC(=O)N[C@@H](C(=O)N[C@@H](C)CCO)C(C)C ZINC000125830052 590191782 /nfs/dbraw/zinc/19/17/82/590191782.db2.gz GEERVJHZHWHHHF-DTWKUNHWSA-N 0 0 246.307 0.254 10 0 BCAERN CC(=O)CCN1CCS(=O)(=O)[C@@H](C)[C@@H]1C ZINC000126783707 590444421 /nfs/dbraw/zinc/44/44/21/590444421.db2.gz IOUSHZHQCIESEL-UWVGGRQHSA-N 0 0 233.333 0.473 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCC(=O)N(C)C1 ZINC000127470054 590678812 /nfs/dbraw/zinc/67/88/12/590678812.db2.gz RXMHVNQPKLHZDS-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN CC(C)OC(=O)N[C@H](C)CS(C)(=O)=O ZINC000127469838 590679024 /nfs/dbraw/zinc/67/90/24/590679024.db2.gz VXMHBUKFUDTORV-SSDOTTSWSA-N 0 0 223.294 0.554 10 0 BCAERN CC(C)OC(=O)NCCNC(=O)N(C)C ZINC000127719034 590757682 /nfs/dbraw/zinc/75/76/82/590757682.db2.gz LUFPYWJVDUWHCU-UHFFFAOYSA-N 0 0 217.269 0.392 10 0 BCAERN CCCCNC(=S)N1CCO[C@@H](CO)C1 ZINC000129557266 591322373 /nfs/dbraw/zinc/32/23/73/591322373.db2.gz QJOQXPJKKSACMW-SECBINFHSA-N 0 0 232.349 0.354 10 0 BCAERN CNC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000130009674 591429481 /nfs/dbraw/zinc/42/94/81/591429481.db2.gz QEXBOCRIJMJRQP-RQJHMYQMSA-N 0 0 200.238 0.067 10 0 BCAERN CC(C)C[C@@H](CO)NC(=O)n1ccnc1 ZINC000130000920 591428964 /nfs/dbraw/zinc/42/89/64/591428964.db2.gz NZHRMEPWYCPHGC-VIFPVBQESA-N 0 0 211.265 0.848 10 0 BCAERN CNC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000130010368 591429431 /nfs/dbraw/zinc/42/94/31/591429431.db2.gz QEXBOCRIJMJRQP-NKWVEPMBSA-N 0 0 200.238 0.067 10 0 BCAERN C[C@H](CC[S@@](C)=O)NC(=O)N1CCOCC1 ZINC000130406713 591465155 /nfs/dbraw/zinc/46/51/55/591465155.db2.gz SZGVYRQJWNQXQS-ABKXIKBNSA-N 0 0 248.348 0.185 10 0 BCAERN COC[C@H](O)CCNC(=O)N1CCCCC1 ZINC000132112208 591687891 /nfs/dbraw/zinc/68/78/91/591687891.db2.gz FMDSNXGOAYRWCA-SNVBAGLBSA-N 0 0 230.308 0.579 10 0 BCAERN NS(=O)(=O)c1c[nH]c2ccc(F)cc21 ZINC000132339850 591701715 /nfs/dbraw/zinc/70/17/15/591701715.db2.gz YYZGLDYERRKNCE-UHFFFAOYSA-N 0 0 214.221 0.954 10 0 BCAERN CCCS(=O)(=O)CCN1[C@@H](C)COC[C@@H]1C ZINC000133198612 591777096 /nfs/dbraw/zinc/77/70/96/591777096.db2.gz ROUBHMUQMSDZAT-QWRGUYRKSA-N 0 0 249.376 0.920 10 0 BCAERN CCC[C@H]([NH3+])C(=O)[N-]OCC(F)(F)F ZINC000133823129 591862358 /nfs/dbraw/zinc/86/23/58/591862358.db2.gz PMFWZGPCRQJDOZ-YFKPBYRVSA-N 0 0 214.187 0.724 10 0 BCAERN CC(C)CONC[C@H](O)COC(C)C ZINC000134325869 591919876 /nfs/dbraw/zinc/91/98/76/591919876.db2.gz FFAVGFZADUFVJG-JTQLQIEISA-N 0 0 205.298 0.950 10 0 BCAERN CCN1CCO[C@@H](CNc2nccc(C)n2)C1 ZINC000134826014 591952953 /nfs/dbraw/zinc/95/29/53/591952953.db2.gz IVLQHBZPPVJFBC-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN C[C@@H](N[C@H]1C[C@@H](O)[C@@H]1n1cccn1)c1ncc[nH]1 ZINC000886097287 592147308 /nfs/dbraw/zinc/14/73/08/592147308.db2.gz PTEIKRHPRWNVEQ-LMLFDSFASA-N 0 0 247.302 0.631 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCc1cnn(C)c1 ZINC000076076642 592315256 /nfs/dbraw/zinc/31/52/56/592315256.db2.gz JACCRCRPQAIOAR-APPZFPTMSA-N 0 0 208.265 0.628 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@H]1CCO[C@H]1CC ZINC000300583728 592515631 /nfs/dbraw/zinc/51/56/31/592515631.db2.gz BWRIWJABHUAQCY-GUBZILKMSA-N 0 0 243.303 0.869 10 0 BCAERN C/C=C\C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000223425257 592530979 /nfs/dbraw/zinc/53/09/79/592530979.db2.gz OKSOOZJOWCBBCF-LVCFMKKZSA-N 0 0 211.261 0.974 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]([NH3+])CC1CC1)C(=O)[O-] ZINC000302711563 592552983 /nfs/dbraw/zinc/55/29/83/592552983.db2.gz YAIDNKNOROOYRY-VHSXEESVSA-N 0 0 242.319 0.873 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)OC ZINC000034212730 634388775 /nfs/dbraw/zinc/38/87/75/634388775.db2.gz PRTMBLSLGXIFOD-SSDOTTSWSA-N 0 0 203.238 0.930 10 0 BCAERN C[C@@H](O)C[C@H]1CCCN1C(=O)N1CCOCC1 ZINC000093467821 634548554 /nfs/dbraw/zinc/54/85/54/634548554.db2.gz KSTOJDZELMKHIY-GHMZBOCLSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ccnc(C2CC2)n1 ZINC000336759979 635285967 /nfs/dbraw/zinc/28/59/67/635285967.db2.gz LJKSWZGWPRMZAS-HTQZYQBOSA-N 0 0 207.277 0.957 10 0 BCAERN O=C(c1ccccn1)N1CCC[C@H]1c1nnn[n-]1 ZINC000095183242 635432983 /nfs/dbraw/zinc/43/29/83/635432983.db2.gz MQZKBEYGTDHZFB-VIFPVBQESA-N 0 0 244.258 0.572 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCCOCCO ZINC000230767693 635492992 /nfs/dbraw/zinc/49/29/92/635492992.db2.gz UHMAFILUWYNHHS-WDEREUQCSA-N 0 0 245.319 0.317 10 0 BCAERN CCS(=O)(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000095016665 635508927 /nfs/dbraw/zinc/50/89/27/635508927.db2.gz MUARMUSWENZSOW-JGVFFNPUSA-N 0 0 235.305 0.077 10 0 BCAERN CC(C)CC(=O)N1CCOC[C@H]1CO ZINC000096644821 635538787 /nfs/dbraw/zinc/53/87/87/635538787.db2.gz STVUUDRNUNOVFG-SECBINFHSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@H](N[C@@H]1CCCNC1=O)C(=O)OC(C)(C)C ZINC000090815022 631234670 /nfs/dbraw/zinc/23/46/70/631234670.db2.gz YXZVSDCMMUEMEL-DTWKUNHWSA-N 0 0 242.319 0.585 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@H]3COC[C@@H]3O2)c1 ZINC000724581025 631243377 /nfs/dbraw/zinc/24/33/77/631243377.db2.gz ZWWZKQCCCJLCOP-HGNGGELXSA-N 0 0 209.249 0.269 10 0 BCAERN Nc1cnn(C[C@H]2C[C@@H]3COC[C@@H]3O2)c1 ZINC000724637718 631264636 /nfs/dbraw/zinc/26/46/36/631264636.db2.gz ZWWZKQCCCJLCOP-QNSHHTMESA-N 0 0 209.249 0.269 10 0 BCAERN CCNC(=S)N1CC[C@H](CCO)C1 ZINC000308304252 631271317 /nfs/dbraw/zinc/27/13/17/631271317.db2.gz NNXSFYKFMHYLFE-MRVPVSSYSA-N 0 0 202.323 0.585 10 0 BCAERN C[C@@H]1CN(C(=O)C=C2CCC2)C[C@H](C(N)=O)O1 ZINC000157339921 631294032 /nfs/dbraw/zinc/29/40/32/631294032.db2.gz IESCSJNKCANMBB-PSASIEDQSA-N 0 0 238.287 0.198 10 0 BCAERN C[NH+](C)CC(C)(C)NC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000308579357 631434246 /nfs/dbraw/zinc/43/42/46/631434246.db2.gz QYHARGQTRDHVDX-YUMQZZPRSA-N 0 0 228.292 0.164 10 0 BCAERN OC[C@H]1CN(c2nccnc2Cl)CCO1 ZINC000088092953 631487187 /nfs/dbraw/zinc/48/71/87/631487187.db2.gz BXGMWWWTKXXZMY-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN CCOCCOCCn1nc(N)cc1C ZINC000725249326 631565587 /nfs/dbraw/zinc/56/55/87/631565587.db2.gz VFDFOXZDOILYTG-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN Cc1c(N)cnn1[C@@H](C)C(=O)NC1CC1 ZINC000725249436 631567597 /nfs/dbraw/zinc/56/75/97/631567597.db2.gz NJBIZOFHWMWLHK-ZETCQYMHSA-N 0 0 208.265 0.613 10 0 BCAERN COC(=O)[C@@H](NC(C)(C)CO)C1CC1 ZINC000234530717 631568918 /nfs/dbraw/zinc/56/89/18/631568918.db2.gz OXGRJXMVMQTTNF-QMMMGPOBSA-N 0 0 201.266 0.299 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(C)(C)O)C[C@@H]1C ZINC000234537751 631571961 /nfs/dbraw/zinc/57/19/61/631571961.db2.gz BFTMORQAILQXAP-JGVFFNPUSA-N 0 0 229.276 0.025 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccncc2)C[C@H]1C ZINC000094818150 631580585 /nfs/dbraw/zinc/58/05/85/631580585.db2.gz QWZIDHIFIFSNPH-KOLCDFICSA-N 0 0 248.282 0.963 10 0 BCAERN NC(=O)CCCOC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000176172035 631640438 /nfs/dbraw/zinc/64/04/38/631640438.db2.gz YCTQFTCWEUEFIT-DTWKUNHWSA-N 0 0 211.261 0.841 10 0 BCAERN C/C=C\C(=O)NC[C@H]1CN(CC)CCO1 ZINC000308767850 631640359 /nfs/dbraw/zinc/64/03/59/631640359.db2.gz SLKHKJJFYOIHAM-ATPLWMGHSA-N 0 0 212.293 0.399 10 0 BCAERN NC(=O)CCCOC(=O)[C@H]1C[C@H]1C1CC1 ZINC000176172007 631640483 /nfs/dbraw/zinc/64/04/83/631640483.db2.gz YCTQFTCWEUEFIT-IUCAKERBSA-N 0 0 211.261 0.841 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cnns1 ZINC000306690014 631662529 /nfs/dbraw/zinc/66/25/29/631662529.db2.gz LQFZXDUMGWSWPD-RFZPGFLSSA-N 0 0 201.251 0.037 10 0 BCAERN Cc1cc(N)nn1CCn1ccsc1=O ZINC000700258933 631729704 /nfs/dbraw/zinc/72/97/04/631729704.db2.gz BHDOSVQQIKKYQL-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN CCOC(=O)[C@H](N)Cn1nc(C)c(C)c1C ZINC000045437983 631837877 /nfs/dbraw/zinc/83/78/77/631837877.db2.gz FXTVJRLSBXQGKH-SNVBAGLBSA-N 0 0 225.292 0.699 10 0 BCAERN CN[C@H](Cn1nc(C)c(C)c1C)C(=O)OC ZINC000045437993 631837993 /nfs/dbraw/zinc/83/79/93/631837993.db2.gz OLZTVQDNCPYZFC-SNVBAGLBSA-N 0 0 225.292 0.569 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)OCC ZINC000049375414 631881944 /nfs/dbraw/zinc/88/19/44/631881944.db2.gz OQZXXEPRWWJQQO-HTQZYQBOSA-N 0 0 216.281 0.182 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2csnn2)C[C@@H]1C ZINC000309322557 632003434 /nfs/dbraw/zinc/00/34/34/632003434.db2.gz QLACCIZUJYZBEZ-IONNQARKSA-N 0 0 241.316 0.779 10 0 BCAERN Cc1csc(=O)n1CCn1cc(N)cn1 ZINC000050615004 632038230 /nfs/dbraw/zinc/03/82/30/632038230.db2.gz LTBYCIBXKKNOOE-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@@H]2CO)co1 ZINC000161558809 632081204 /nfs/dbraw/zinc/08/12/04/632081204.db2.gz PMGOQJIFHRTFEQ-JTQLQIEISA-N 0 0 225.244 0.421 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@@H]([NH3+])CC(=O)[O-] ZINC000059161595 635709549 /nfs/dbraw/zinc/70/95/49/635709549.db2.gz WXLFXYHUIHDMMU-RQJHMYQMSA-N 0 0 232.280 0.702 10 0 BCAERN C[C@@H](O)CNC(=O)c1cnc2nsnc2c1 ZINC000222607376 635732977 /nfs/dbraw/zinc/73/29/77/635732977.db2.gz XDTLNVIUHKLPLE-RXMQYKEDSA-N 0 0 238.272 0.197 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1=CCCCO1)C(C)C ZINC000178846461 635736844 /nfs/dbraw/zinc/73/68/44/635736844.db2.gz BIBQCMHZHOKIAP-SNVBAGLBSA-N 0 0 240.303 0.568 10 0 BCAERN COC(=O)[C@H]1CCN(C(=O)n2ccnc2)C1 ZINC000108280295 635766190 /nfs/dbraw/zinc/76/61/90/635766190.db2.gz FUHSJXOUISCDTK-QMMMGPOBSA-N 0 0 223.232 0.346 10 0 BCAERN O=C(N1CCCC1)N1CC[C@@H](CCO)C1 ZINC000162165598 632525646 /nfs/dbraw/zinc/52/56/46/632525646.db2.gz DWCJVPCTBGZTSF-JTQLQIEISA-N 0 0 212.293 0.907 10 0 BCAERN CC(C)(C)[C@H](O)CN[C@@]1(C)CCOC1=O ZINC000308976166 632602487 /nfs/dbraw/zinc/60/24/87/632602487.db2.gz GRJQPMHDSUHCFI-KCJUWKMLSA-N 0 0 215.293 0.689 10 0 BCAERN CNc1snc(C)c1C(=O)N[C@H](C)[C@H](C)O ZINC000309662092 632626535 /nfs/dbraw/zinc/62/65/35/632626535.db2.gz RQGUWZOTAPQCCK-VDTYLAMSSA-N 0 0 243.332 0.992 10 0 BCAERN C[C@@H](O)c1cn(C[C@H](O)C(C)(C)C)nn1 ZINC000309116314 632641783 /nfs/dbraw/zinc/64/17/83/632641783.db2.gz QWAYCZKNEISSOR-APPZFPTMSA-N 0 0 213.281 0.738 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1nc(N)nc(C2CC2)n1 ZINC000310268713 632712964 /nfs/dbraw/zinc/71/29/64/632712964.db2.gz SDCFKSCFIXMQKG-XPUUQOCRSA-N 0 0 235.291 0.921 10 0 BCAERN CC(=O)OCCCCSC[C@@H](O)CO ZINC000177446103 632825119 /nfs/dbraw/zinc/82/51/19/632825119.db2.gz VQFXZFUWOKUJJJ-VIFPVBQESA-N 0 0 222.306 0.416 10 0 BCAERN Cc1nonc1CN1CC[C@@H](CCO)C1 ZINC000161608240 632854909 /nfs/dbraw/zinc/85/49/09/632854909.db2.gz BOPGBLJHSUICNO-VIFPVBQESA-N 0 0 211.265 0.582 10 0 BCAERN O=C(NCCCCCCO)n1ccnc1 ZINC000236494540 632950471 /nfs/dbraw/zinc/95/04/71/632950471.db2.gz NIMDBGPVGRCIMM-UHFFFAOYSA-N 0 0 211.265 0.994 10 0 BCAERN O=C([C@@H]1CC=CCC1)N1CCOC[C@H]1CO ZINC000159162599 632953162 /nfs/dbraw/zinc/95/31/62/632953162.db2.gz WTHUBGRHRWHCQE-GHMZBOCLSA-N 0 0 225.288 0.562 10 0 BCAERN CCN(CCS(C)(=O)=O)C[C@@](C)(O)CC ZINC000162045748 633017935 /nfs/dbraw/zinc/01/79/35/633017935.db2.gz GAEQWBAIWRTDCQ-JTQLQIEISA-N 0 0 237.365 0.514 10 0 BCAERN O=C([C@H]1CSC(=O)N1)N1CC[C@H](CCO)C1 ZINC000162957443 633043151 /nfs/dbraw/zinc/04/31/51/633043151.db2.gz JQRDWKZBANJMDE-HTQZYQBOSA-N 0 0 244.316 0.042 10 0 BCAERN CNc1nc(C(=O)N(C)[C@H](C)C(N)=O)cs1 ZINC000309456278 633089285 /nfs/dbraw/zinc/08/92/85/633089285.db2.gz MOCGTSVKSKRKEP-RXMQYKEDSA-N 0 0 242.304 0.131 10 0 BCAERN CC(C)(C)SCCNC(=O)[C@H]1COCCN1 ZINC000236595799 633092037 /nfs/dbraw/zinc/09/20/37/633092037.db2.gz BYAZKZGRZVMGBT-SECBINFHSA-N 0 0 246.376 0.623 10 0 BCAERN CCN(CC)C(=O)Cn1ncc(N)c1C ZINC000704864520 633092872 /nfs/dbraw/zinc/09/28/72/633092872.db2.gz MHKCDKZTLKPFGJ-UHFFFAOYSA-N 0 0 210.281 0.642 10 0 BCAERN Cc1nn(CCC(=O)NC2CC2)cc1N ZINC000704849006 633093045 /nfs/dbraw/zinc/09/30/45/633093045.db2.gz OELISLGEBMFOQJ-UHFFFAOYSA-N 0 0 208.265 0.442 10 0 BCAERN CCONC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000166447880 633113004 /nfs/dbraw/zinc/11/30/04/633113004.db2.gz JYVXWIVKLBBECR-RKDXNWHRSA-N 0 0 216.281 0.788 10 0 BCAERN C[C@H](C[C@@H](O)c1cn[nH]c1)CS(C)(=O)=O ZINC000705782962 633128815 /nfs/dbraw/zinc/12/88/15/633128815.db2.gz LBBRWKDHJOXIIF-VXNVDRBHSA-N 0 0 232.305 0.514 10 0 BCAERN OC[C@H]1COCCN1c1ncnc2ccccc21 ZINC000168732261 633145952 /nfs/dbraw/zinc/14/59/52/633145952.db2.gz PLSOBEFWQNGJLQ-JTQLQIEISA-N 0 0 245.282 0.827 10 0 BCAERN CS[C@H](C)C(=O)O[C@H]1CNC(=O)C1 ZINC000308302222 633232784 /nfs/dbraw/zinc/23/27/84/633232784.db2.gz LJBBXYSZTYHKTL-PHDIDXHHSA-N 0 0 203.263 0.170 10 0 BCAERN CCNC(=S)NC[C@H]1CCC[C@H]1O ZINC000306245010 635961798 /nfs/dbraw/zinc/96/17/98/635961798.db2.gz UQMBSJFYLSDDKZ-HTQZYQBOSA-N 0 0 202.323 0.631 10 0 BCAERN CCCCNC(=O)C[NH2+][C@@H](CCC)C(=O)[O-] ZINC000049281014 636049537 /nfs/dbraw/zinc/04/95/37/636049537.db2.gz ROWZGKYINALRNM-VIFPVBQESA-N 0 0 230.308 0.746 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1ccc(N)n1 ZINC000049308497 636058347 /nfs/dbraw/zinc/05/83/47/636058347.db2.gz POOVOBJGPRDLDQ-MRVPVSSYSA-N 0 0 210.281 0.626 10 0 BCAERN COC(=O)C1=C(C)N=C2N=C(C)NN2C1 ZINC000950757454 636082181 /nfs/dbraw/zinc/08/21/81/636082181.db2.gz FYBRCZRGMHDEHO-UHFFFAOYSA-N 0 0 208.221 0.042 10 0 BCAERN C[C@H]1CCC[C@]1(O)CNC(=O)n1ccnc1 ZINC000328168841 633740603 /nfs/dbraw/zinc/74/06/03/633740603.db2.gz KAMQOKSJSOGWNV-ONGXEEELSA-N 0 0 223.276 0.992 10 0 BCAERN COCC(COC)n1nc(C)c(N)c1C ZINC000395512142 633855934 /nfs/dbraw/zinc/85/59/34/633855934.db2.gz QHTHDHWUYHIPQM-UHFFFAOYSA-N 0 0 213.281 0.916 10 0 BCAERN CON(C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000185354620 634042052 /nfs/dbraw/zinc/04/20/52/634042052.db2.gz UBQCMWLSPMIXNO-YUMQZZPRSA-N 0 0 202.254 0.757 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCc1ccnn1C ZINC000186551576 634078300 /nfs/dbraw/zinc/07/83/00/634078300.db2.gz PICJHRIXNPUIBQ-SCZZXKLOSA-N 0 0 222.292 0.670 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(=O)OC(C)C ZINC000312699887 634265287 /nfs/dbraw/zinc/26/52/87/634265287.db2.gz WSGBQLNRKMVLRM-UWVGGRQHSA-N 0 0 243.303 0.869 10 0 BCAERN C[N@@H+]1CCC[C@H]1CNc1ccc(C(=O)[O-])nn1 ZINC000225812223 635417862 /nfs/dbraw/zinc/41/78/62/635417862.db2.gz QUBTXJJKFDMIHC-QMMMGPOBSA-N 0 0 236.275 0.681 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000079175763 636253788 /nfs/dbraw/zinc/25/37/88/636253788.db2.gz QCIQBSPJNPACTM-KHQFGBGNSA-N 0 0 229.276 0.479 10 0 BCAERN COC(=O)[C@@](C)(CO)NC(=O)C1CC(C)C1 ZINC000909595199 636295992 /nfs/dbraw/zinc/29/59/92/636295992.db2.gz UEMCISMZAGDPGF-OIAXGBPSSA-N 0 0 229.276 0.073 10 0 BCAERN CCCCC(=O)N1CCOC[C@@H]1CO ZINC000168611844 636445725 /nfs/dbraw/zinc/44/57/25/636445725.db2.gz JPPYHYQHGFOUNS-VIFPVBQESA-N 0 0 201.266 0.396 10 0 BCAERN CCCOCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000347440256 636727761 /nfs/dbraw/zinc/72/77/61/636727761.db2.gz URJFYSRMFRVLIW-IUCAKERBSA-N 0 0 219.256 0.344 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(C)OCCO1 ZINC000179195310 636756807 /nfs/dbraw/zinc/75/68/07/636756807.db2.gz GAMVNGYJQLRFNL-MRVPVSSYSA-N 0 0 217.265 0.148 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ccc(C(=O)N(C)C)cn1 ZINC000343804854 636778385 /nfs/dbraw/zinc/77/83/85/636778385.db2.gz KAKNUMRUIOTCTC-RKDXNWHRSA-N 0 0 237.303 0.965 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CCC1CC1 ZINC000344895200 636996285 /nfs/dbraw/zinc/99/62/85/636996285.db2.gz DDVMQQBTOYMYQK-HTQZYQBOSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cccs1 ZINC000344874017 636996291 /nfs/dbraw/zinc/99/62/91/636996291.db2.gz BMIQRSIRXRCLSI-RNFRBKRXSA-N 0 0 235.330 0.796 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccsc1 ZINC000344874598 636996322 /nfs/dbraw/zinc/99/63/22/636996322.db2.gz CPEIUZMHALNLLJ-RNFRBKRXSA-N 0 0 235.330 0.796 10 0 BCAERN CC(C)CCS(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000344882308 636996808 /nfs/dbraw/zinc/99/68/08/636996808.db2.gz DQQVAYONQCVJKP-RKDXNWHRSA-N 0 0 223.338 0.721 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)N1CCCCC1 ZINC000344923778 637002446 /nfs/dbraw/zinc/00/24/46/637002446.db2.gz VELUCCANPNAUSW-RKDXNWHRSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cncc(F)c1 ZINC000344922107 637002567 /nfs/dbraw/zinc/00/25/67/637002567.db2.gz VDKXIDLBFNMRTI-RNFRBKRXSA-N 0 0 248.279 0.268 10 0 BCAERN C[C@@H](NS(=O)(=O)c1cncc(F)c1)[C@H](C)O ZINC000344922108 637002935 /nfs/dbraw/zinc/00/29/35/637002935.db2.gz VDKXIDLBFNMRTI-RQJHMYQMSA-N 0 0 248.279 0.268 10 0 BCAERN Cc1cc(C)c(C(=O)N[C@H](C)[C@H](C)O)c(=O)[nH]1 ZINC000346365751 637089710 /nfs/dbraw/zinc/08/97/10/637089710.db2.gz DLYIJOLZCYTAAK-BDAKNGLRSA-N 0 0 238.287 0.903 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)cn1 ZINC000346375210 637090294 /nfs/dbraw/zinc/09/02/94/637090294.db2.gz AYKSBCXAXJKSQO-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN COCc1cc(C(=O)N[C@@H](C)[C@@H](C)O)no1 ZINC000346390609 637097842 /nfs/dbraw/zinc/09/78/42/637097842.db2.gz UDYINCVRLQKNHM-NKWVEPMBSA-N 0 0 228.248 0.320 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@H]1CSC(=O)N1 ZINC000157244362 637101253 /nfs/dbraw/zinc/10/12/53/637101253.db2.gz SPJXUSRXIYODSP-RQJHMYQMSA-N 0 0 246.332 0.335 10 0 BCAERN C[C@@H](NC(=O)C[C@@H]1CCOC1)[C@H](C)O ZINC000346398488 637103660 /nfs/dbraw/zinc/10/36/60/637103660.db2.gz KRFMNLWHZCSPOH-VGMNWLOBSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)COCC(F)(F)F ZINC000346398682 637104153 /nfs/dbraw/zinc/10/41/53/637104153.db2.gz YXCLKWSJRRYORO-NTSWFWBYSA-N 0 0 229.198 0.451 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@H]1CCOC1 ZINC000346398490 637104307 /nfs/dbraw/zinc/10/43/07/637104307.db2.gz KRFMNLWHZCSPOH-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)O)ccn1 ZINC000346408783 637108975 /nfs/dbraw/zinc/10/89/75/637108975.db2.gz OXJRBCJPUVCIJA-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(=O)[nH]c1 ZINC000346410716 637110844 /nfs/dbraw/zinc/11/08/44/637110844.db2.gz MSGLQMQFNLYRNZ-BQBZGAKWSA-N 0 0 210.233 0.286 10 0 BCAERN CC(=O)NCCCCCC(=O)N[C@@H](C)[C@@H](C)O ZINC000346416950 637112854 /nfs/dbraw/zinc/11/28/54/637112854.db2.gz SRDUIMYXANEVHY-VHSXEESVSA-N 0 0 244.335 0.568 10 0 BCAERN C[C@@H](NC(=O)c1cccc(O)c1)[C@H](C)O ZINC000346429999 637124598 /nfs/dbraw/zinc/12/45/98/637124598.db2.gz DGWDXLFSPJVWBK-SFYZADRCSA-N 0 0 209.245 0.891 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1ccncc1 ZINC000346438783 637136963 /nfs/dbraw/zinc/13/69/63/637136963.db2.gz YANOJQQRSSMKTQ-DTWKUNHWSA-N 0 0 208.261 0.510 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc2c(c1)OCO2 ZINC000346451857 637141601 /nfs/dbraw/zinc/14/16/01/637141601.db2.gz JUMWGUKEQWTWLC-HTQZYQBOSA-N 0 0 237.255 0.914 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc2c(c1)OCO2 ZINC000346451859 637141952 /nfs/dbraw/zinc/14/19/52/637141952.db2.gz JUMWGUKEQWTWLC-JGVFFNPUSA-N 0 0 237.255 0.914 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1ccccc1O ZINC000346446893 637142091 /nfs/dbraw/zinc/14/20/91/637142091.db2.gz HXAJDJBCDLKLCL-IUCAKERBSA-N 0 0 223.272 0.820 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346454933 637143701 /nfs/dbraw/zinc/14/37/01/637143701.db2.gz KZOLYWFNIXCWRB-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1cnccc1C(=O)N[C@H](C)[C@H](C)O ZINC000346454929 637143959 /nfs/dbraw/zinc/14/39/59/637143959.db2.gz KZOLYWFNIXCWRB-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1cc(C)n(CC(=O)N[C@@H](C)[C@H](C)O)n1 ZINC000346486250 637158761 /nfs/dbraw/zinc/15/87/61/637158761.db2.gz VYPQMLHDSWTHOC-UWVGGRQHSA-N 0 0 225.292 0.385 10 0 BCAERN Cc1cc(C)n(CC(=O)N[C@@H](C)[C@@H](C)O)n1 ZINC000346486252 637158992 /nfs/dbraw/zinc/15/89/92/637158992.db2.gz VYPQMLHDSWTHOC-VHSXEESVSA-N 0 0 225.292 0.385 10 0 BCAERN C[C@@H](NC(=O)c1cnn2ccccc12)[C@H](C)O ZINC000346527371 637161831 /nfs/dbraw/zinc/16/18/31/637161831.db2.gz UEDROYBUWKIAMF-BDAKNGLRSA-N 0 0 233.271 0.833 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000042484044 637271705 /nfs/dbraw/zinc/27/17/05/637271705.db2.gz DQLKGUINRYUMFZ-RKDXNWHRSA-N 0 0 244.291 0.416 10 0 BCAERN CC1(C(=O)N[C@@H]2C[C@@H](O)[C@H]2n2cccn2)CC1 ZINC000909172820 639168029 /nfs/dbraw/zinc/16/80/29/639168029.db2.gz KWRVWAVDHGHQFD-BBBLOLIVSA-N 0 0 235.287 0.474 10 0 BCAERN CC1(C(=O)N[C@@H]2C[C@H](O)[C@@H]2n2cccn2)CC1 ZINC000909172821 639168423 /nfs/dbraw/zinc/16/84/23/639168423.db2.gz KWRVWAVDHGHQFD-KXUCPTDWSA-N 0 0 235.287 0.474 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2nncn2C)C1 ZINC000150164064 639381557 /nfs/dbraw/zinc/38/15/57/639381557.db2.gz YTPYUACCMPTHIL-JTQLQIEISA-N 0 0 222.292 0.616 10 0 BCAERN C[C@H](O)[C@@H](O)CN1CCCC[C@H]1c1nc[nH]n1 ZINC000930601018 639816940 /nfs/dbraw/zinc/81/69/40/639816940.db2.gz QAXUUSBCQVTARZ-GUBZILKMSA-N 0 0 240.307 0.073 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCOC[C@H]2CO)CCO1 ZINC000912417737 640063373 /nfs/dbraw/zinc/06/33/73/640063373.db2.gz IUOCAUQDHPROPX-GMTAPVOTSA-N 0 0 243.303 0.021 10 0 BCAERN COC(=O)NCC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000151106474 640302884 /nfs/dbraw/zinc/30/28/84/640302884.db2.gz NVBHNEKKCYQVMY-BDAKNGLRSA-N 0 0 244.291 0.010 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)C[C@@H]([NH3+])C(C)(C)C ZINC000129527004 640374328 /nfs/dbraw/zinc/37/43/28/640374328.db2.gz UYXCSMGVRMQOBQ-JGVFFNPUSA-N 0 0 230.308 0.681 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)C1CCOCC1 ZINC000151474133 640391677 /nfs/dbraw/zinc/39/16/77/640391677.db2.gz DFHVTGXTVHJCDQ-WPRPVWTQSA-N 0 0 241.287 0.481 10 0 BCAERN CC1(C)CN(C(=O)n2ccnc2)C[C@H](CO)O1 ZINC000164554256 640489187 /nfs/dbraw/zinc/48/91/87/640489187.db2.gz CLZSSLWZVQWBRU-SECBINFHSA-N 0 0 239.275 0.323 10 0 BCAERN CNc1cc(NC[C@@H]2CN(C)CCO2)ncn1 ZINC000156779808 640501510 /nfs/dbraw/zinc/50/15/10/640501510.db2.gz SYDVKHIZPQGAAD-SECBINFHSA-N 0 0 237.307 0.261 10 0 BCAERN CCCNC(=O)c1ccc(-n2cnnc2)nc1 ZINC000223054907 640526911 /nfs/dbraw/zinc/52/69/11/640526911.db2.gz ZQSQSWAQXLSSPV-UHFFFAOYSA-N 0 0 231.259 0.802 10 0 BCAERN NC(=O)[C@H]1COCCN1c1nc(Cl)cs1 ZINC000165232130 640551091 /nfs/dbraw/zinc/55/10/91/640551091.db2.gz TVLDJRSPNDBCAO-RXMQYKEDSA-N 0 0 247.707 0.487 10 0 BCAERN CCCN[C@@H](Cn1ccnc1)C(=O)OCC ZINC000045432055 640557072 /nfs/dbraw/zinc/55/70/72/640557072.db2.gz NTOMJPSWLKDUTF-JTQLQIEISA-N 0 0 225.292 0.814 10 0 BCAERN COC(=O)[C@](C)(Cn1ccnc1)NC1CC1 ZINC000045432253 640557234 /nfs/dbraw/zinc/55/72/34/640557234.db2.gz BLKQRKBKGMGLNS-NSHDSACASA-N 0 0 223.276 0.567 10 0 BCAERN CCN[C@](C)(Cn1cc(C)cn1)C(=O)OC ZINC000045436381 640559352 /nfs/dbraw/zinc/55/93/52/640559352.db2.gz RLDQCSAIOLXGMH-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCC[NH2+][C@@H](Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459516 640563644 /nfs/dbraw/zinc/56/36/44/640563644.db2.gz YEIFLMKAPBVTDE-VIFPVBQESA-N 0 0 226.280 0.348 10 0 BCAERN CCN[C@@H](Cn1ccnc1CC)C(=O)OC ZINC000045460479 640567064 /nfs/dbraw/zinc/56/70/64/640567064.db2.gz RUSCMROWDZEYSI-VIFPVBQESA-N 0 0 225.292 0.597 10 0 BCAERN CCN1CCO[C@H](CNC(=O)n2ccnc2)C1 ZINC000166207083 640623146 /nfs/dbraw/zinc/62/31/46/640623146.db2.gz BJJCPVVSMQKBHE-SNVBAGLBSA-N 0 0 238.291 0.162 10 0 BCAERN NS(=O)(=O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000166338302 640630777 /nfs/dbraw/zinc/63/07/77/640630777.db2.gz SZCPROXPVMMEIK-UHFFFAOYSA-N 0 0 247.188 0.150 10 0 BCAERN CCn1cc(C(=O)NCCn2cc(C)cn2)nn1 ZINC000933072554 640664318 /nfs/dbraw/zinc/66/43/18/640664318.db2.gz CTMGDKSPAZXHGW-UHFFFAOYSA-N 0 0 248.290 0.233 10 0 BCAERN C[C@@H]1CN(C(=O)C=C2CCC2)C[C@@H](C(N)=O)O1 ZINC000157340070 640666274 /nfs/dbraw/zinc/66/62/74/640666274.db2.gz IESCSJNKCANMBB-SCZZXKLOSA-N 0 0 238.287 0.198 10 0 BCAERN COC(=O)c1cc(N)cn1C[C@@H](C)OC ZINC000167140629 640704811 /nfs/dbraw/zinc/70/48/11/640704811.db2.gz RQAXUJYUFYHMRX-SSDOTTSWSA-N 0 0 212.249 0.892 10 0 BCAERN OC[C@H](O)CSCc1ccc(Cl)nn1 ZINC000167442807 640720842 /nfs/dbraw/zinc/72/08/42/640720842.db2.gz NTQWYJVNYARCLS-ZETCQYMHSA-N 0 0 234.708 0.716 10 0 BCAERN Nc1cccc(C(=O)NC[C@H](O)C(F)(F)F)c1 ZINC000226321102 640748327 /nfs/dbraw/zinc/74/83/27/640748327.db2.gz KRXJWUVXGOXQMP-QMMMGPOBSA-N 0 0 248.204 0.922 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)C(F)F ZINC000226404941 640761288 /nfs/dbraw/zinc/76/12/88/640761288.db2.gz IRUQTORWWRKENU-RNFRBKRXSA-N 0 0 207.220 0.919 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCOC[C@H]1CO ZINC000168067350 640775908 /nfs/dbraw/zinc/77/59/08/640775908.db2.gz KSNCDUZLFINJNO-SECBINFHSA-N 0 0 240.234 0.054 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCOC[C@@H]1CO ZINC000168067248 640776588 /nfs/dbraw/zinc/77/65/88/640776588.db2.gz KSNCDUZLFINJNO-VIFPVBQESA-N 0 0 240.234 0.054 10 0 BCAERN O=C(CCc1ccco1)N1CCOC[C@@H]1CO ZINC000168558786 640814088 /nfs/dbraw/zinc/81/40/88/640814088.db2.gz ILAAQRNZXURYGB-JTQLQIEISA-N 0 0 239.271 0.432 10 0 BCAERN O=C(CC[C@H]1CCCO1)N1CCOC[C@H]1CO ZINC000168631919 640817147 /nfs/dbraw/zinc/81/71/47/640817147.db2.gz SMHBGNPRNYIJCQ-GHMZBOCLSA-N 0 0 243.303 0.165 10 0 BCAERN OC[C@H]1COCCN1c1cnc2ccccc2n1 ZINC000168720579 640821850 /nfs/dbraw/zinc/82/18/50/640821850.db2.gz WDVCSICIXUTQCW-JTQLQIEISA-N 0 0 245.282 0.827 10 0 BCAERN COC(=O)[C@@H]1CN(c2cnccn2)C[C@@H]1C ZINC000227811428 640849092 /nfs/dbraw/zinc/84/90/92/640849092.db2.gz SLTRXEISGXNFSA-DTWKUNHWSA-N 0 0 221.260 0.722 10 0 BCAERN COC[C@H](C)C(=O)OCc1cnn(C)c1 ZINC000170906240 640935646 /nfs/dbraw/zinc/93/56/46/640935646.db2.gz JSHOUIPIABNYAS-QMMMGPOBSA-N 0 0 212.249 0.746 10 0 BCAERN CCCc1c(N)n(C)nc1-c1cn[nH]n1 ZINC000087601700 640941658 /nfs/dbraw/zinc/94/16/58/640941658.db2.gz AKJYVCQXCHXKLY-UHFFFAOYSA-N 0 0 206.253 0.740 10 0 BCAERN O=c1c(-c2ccncc2)cnc2n1[C@H](O)CN2 ZINC000675062396 640949004 /nfs/dbraw/zinc/94/90/04/640949004.db2.gz CUYJDKMABVUTKT-SECBINFHSA-N 0 0 230.227 0.222 10 0 BCAERN O=Cc1cnc(N2C[C@H](F)[C@@H](F)C2)nc1 ZINC000675063560 640955667 /nfs/dbraw/zinc/95/56/67/640955667.db2.gz ICKZSVCRORVYDP-YUMQZZPRSA-N 0 0 213.187 0.785 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000310136678 640959465 /nfs/dbraw/zinc/95/94/65/640959465.db2.gz JFNYMLSLEFLXRU-ZJUUUORDSA-N 0 0 237.303 0.999 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1cnn(C)c1 ZINC000171229518 640965146 /nfs/dbraw/zinc/96/51/46/640965146.db2.gz JHOOIAFMGGBKSD-IUCAKERBSA-N 0 0 238.243 0.272 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC(C)C ZINC000171228787 640965694 /nfs/dbraw/zinc/96/56/94/640965694.db2.gz NZULDEUWUZSULQ-HTQZYQBOSA-N 0 0 200.234 0.995 10 0 BCAERN O=C(OCCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000171483006 640979320 /nfs/dbraw/zinc/97/93/20/640979320.db2.gz NYBTUHPSDSPJNH-NSHDSACASA-N 0 0 233.267 0.908 10 0 BCAERN C[C@H]1CN(CN2CCOC2=S)CCS1 ZINC000171606108 640995401 /nfs/dbraw/zinc/99/54/01/640995401.db2.gz XRESMYMRYLNACJ-QMMMGPOBSA-N 0 0 232.374 0.998 10 0 BCAERN CC[C@@H](O)CNC(=O)N1CCCCC1 ZINC000230023558 641006513 /nfs/dbraw/zinc/00/65/13/641006513.db2.gz QJYJZISQQKJZQT-SECBINFHSA-N 0 0 200.282 0.953 10 0 BCAERN CCn1nnc(CO)c1-c1ccncc1 ZINC000062297371 641035778 /nfs/dbraw/zinc/03/57/78/641035778.db2.gz HLRARSAGIPUPHR-UHFFFAOYSA-N 0 0 204.233 0.852 10 0 BCAERN CNc1cc(N2CCC[C@H]2CO)ncn1 ZINC000087821238 641056497 /nfs/dbraw/zinc/05/64/97/641056497.db2.gz REUHLNJFPSRAMY-QMMMGPOBSA-N 0 0 208.265 0.479 10 0 BCAERN Cc1nccn1CC[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000062535096 641057629 /nfs/dbraw/zinc/05/76/29/641057629.db2.gz QEAVKKKMHPLUBY-JTQLQIEISA-N 0 0 223.276 0.787 10 0 BCAERN CN[C@@H](CCn1ccnc1C)C(=O)OC ZINC000062535114 641058338 /nfs/dbraw/zinc/05/83/38/641058338.db2.gz VEBORHVKAUVVOH-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CCN[C@@H](CCn1ccnc1)C(=O)OCC ZINC000062534874 641058508 /nfs/dbraw/zinc/05/85/08/641058508.db2.gz AKEICXBNBOVBQC-JTQLQIEISA-N 0 0 225.292 0.814 10 0 BCAERN CCOC(=O)[C@H](CCn1cc(C)cn1)NC ZINC000062535988 641059064 /nfs/dbraw/zinc/05/90/64/641059064.db2.gz CSVAMVUITWUEOA-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN [NH3+][C@H](CCn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000062537078 641059576 /nfs/dbraw/zinc/05/95/76/641059576.db2.gz FMNRBUPNFZSCCH-RXMQYKEDSA-N 0 0 237.181 0.704 10 0 BCAERN CCOC(=O)[C@@H](CCn1cc(C)cn1)NC ZINC000062535983 641059823 /nfs/dbraw/zinc/05/98/23/641059823.db2.gz CSVAMVUITWUEOA-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCCc1ccccc1 ZINC000062630746 641067380 /nfs/dbraw/zinc/06/73/80/641067380.db2.gz CWTXNRKNWVWKKQ-LLVKDONJSA-N 0 0 248.282 0.796 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCCc1ccccc1 ZINC000062630742 641067771 /nfs/dbraw/zinc/06/77/71/641067771.db2.gz CWTXNRKNWVWKKQ-NSHDSACASA-N 0 0 248.282 0.796 10 0 BCAERN Cc1cc(NC(=O)[C@H]2COC(=O)N2C)no1 ZINC000062639277 641068694 /nfs/dbraw/zinc/06/86/94/641068694.db2.gz VJOFAZDCDTZNMF-ZCFIWIBFSA-N 0 0 225.204 0.372 10 0 BCAERN COC1CC(NC(=O)c2cc[nH]c(=O)c2)C1 ZINC000230629408 641073407 /nfs/dbraw/zinc/07/34/07/641073407.db2.gz GKKCOQIFUWNHKS-UHFFFAOYSA-N 0 0 222.244 0.282 10 0 BCAERN COC1CC(NC(=O)c2ccn(C)c(=O)c2)C1 ZINC000230628913 641073710 /nfs/dbraw/zinc/07/37/10/641073710.db2.gz ZHNZHLYQFDABJD-UHFFFAOYSA-N 0 0 236.271 0.293 10 0 BCAERN COC1CC(NS(=O)(=O)c2c[nH]nc2C)C1 ZINC000230724699 641091745 /nfs/dbraw/zinc/09/17/45/641091745.db2.gz FRRVEPNBJJWBHF-UHFFFAOYSA-N 0 0 245.304 0.174 10 0 BCAERN CCC[C@@](C)(O)CNC(=O)n1ccnc1 ZINC000230723638 641091981 /nfs/dbraw/zinc/09/19/81/641091981.db2.gz KRECDKJPYKIDRY-SNVBAGLBSA-N 0 0 211.265 0.992 10 0 BCAERN CCn1cnnc1CNC(=O)OC(C)C ZINC000230752448 641097260 /nfs/dbraw/zinc/09/72/60/641097260.db2.gz FDYYTSQCQZAYBR-UHFFFAOYSA-N 0 0 212.253 0.933 10 0 BCAERN C[C@H](NC(=O)c1c(N)cnn1C)[C@@H]1CCCO1 ZINC000087871779 641108675 /nfs/dbraw/zinc/10/86/75/641108675.db2.gz PTCIHGQECRNJGJ-CBAPKCEASA-N 0 0 238.291 0.300 10 0 BCAERN C[C@@H](NC(=O)c1c(N)cnn1C)[C@H]1CCCO1 ZINC000087871782 641109496 /nfs/dbraw/zinc/10/94/96/641109496.db2.gz PTCIHGQECRNJGJ-VXNVDRBHSA-N 0 0 238.291 0.300 10 0 BCAERN Cn1ncc(N)c1C(=O)NCC[C@H]1CCCO1 ZINC000087872503 641112495 /nfs/dbraw/zinc/11/24/95/641112495.db2.gz CMRYWVKGHJMZSV-MRVPVSSYSA-N 0 0 238.291 0.301 10 0 BCAERN COC(C)(C)CC(=O)N1CCOC[C@@H]1CO ZINC000230941504 641117304 /nfs/dbraw/zinc/11/73/04/641117304.db2.gz QDFWHUHSLAXYSX-VIFPVBQESA-N 0 0 231.292 0.021 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H](C)[C@H](C)O ZINC000346372760 641167415 /nfs/dbraw/zinc/16/74/15/641167415.db2.gz GYOVSMZYZZWGQF-RYPBNFRJSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)C1CCN(CN2C[C@@H](C)CC2=O)CC1 ZINC000173359050 641171266 /nfs/dbraw/zinc/17/12/66/641171266.db2.gz KEDKUZIODVOKME-QWRGUYRKSA-N 0 0 240.347 0.905 10 0 BCAERN CC[C@H](O)CN1CCN(CCC(C)=O)CC1 ZINC000173451146 641176668 /nfs/dbraw/zinc/17/66/68/641176668.db2.gz CYLAMCYOSPHFIJ-LBPRGKRZSA-N 0 0 228.336 0.354 10 0 BCAERN CCCCSCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093280 641312898 /nfs/dbraw/zinc/31/28/98/641312898.db2.gz TYALVMSIQOAVEN-SNVBAGLBSA-N 0 0 247.360 0.739 10 0 BCAERN CC(C)C1(O)CN(C(=O)[C@H]2CC[C@H](C)O2)C1 ZINC000088141939 641317219 /nfs/dbraw/zinc/31/72/19/641317219.db2.gz QCLSDMAXSZQXLU-VHSXEESVSA-N 0 0 227.304 0.783 10 0 BCAERN C/C=C/C(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000088262291 641331153 /nfs/dbraw/zinc/33/11/53/641331153.db2.gz JAPLJGVYKRGYMF-RXNUUUNCSA-N 0 0 210.277 0.690 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CCS(C)(=O)=O)O1 ZINC000152087576 641514258 /nfs/dbraw/zinc/51/42/58/641514258.db2.gz GNPSJMUICOESEN-DTWKUNHWSA-N 0 0 249.332 0.057 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)[C@H]1CSCN1 ZINC000042465768 641551661 /nfs/dbraw/zinc/55/16/61/641551661.db2.gz BUGCOMAHPLEIKL-RKDXNWHRSA-N 0 0 230.333 0.286 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)[C@@H]1CSCN1 ZINC000042465765 641551876 /nfs/dbraw/zinc/55/18/76/641551876.db2.gz BUGCOMAHPLEIKL-BDAKNGLRSA-N 0 0 230.333 0.286 10 0 BCAERN Cc1nonc1NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000155435165 641570889 /nfs/dbraw/zinc/57/08/89/641570889.db2.gz JKKGHMVIGGKXRM-VDTYLAMSSA-N 0 0 211.221 0.884 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@H](C)C1CCOCC1 ZINC000156085829 641593084 /nfs/dbraw/zinc/59/30/84/641593084.db2.gz KFZZJHVKQLHSTQ-RKDXNWHRSA-N 0 0 243.303 0.869 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@@H](C)C1CCOCC1 ZINC000156085712 641593673 /nfs/dbraw/zinc/59/36/73/641593673.db2.gz KFZZJHVKQLHSTQ-BDAKNGLRSA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCCCC[C@@H]1[NH3+] ZINC000094753448 641596036 /nfs/dbraw/zinc/59/60/36/641596036.db2.gz MCTSSAPYRAGBSG-AEJSXWLSSA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)OC(=O)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000152508799 641606289 /nfs/dbraw/zinc/60/62/89/641606289.db2.gz NWNHWGAEPLMZPD-IUCAKERBSA-N 0 0 229.276 0.622 10 0 BCAERN CCC[NH2+][C@@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435851 641612996 /nfs/dbraw/zinc/61/29/96/641612996.db2.gz DWTDANQZVBGNOJ-JTQLQIEISA-N 0 0 226.280 0.511 10 0 BCAERN CCN[C@](C)(Cn1cccn1)C(=O)OCC ZINC000045435097 641613296 /nfs/dbraw/zinc/61/32/96/641613296.db2.gz CXNWFJTXHBIRCM-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN OC[C@H]1COCCN1Cc1ccc(Cl)nn1 ZINC000159036907 641661658 /nfs/dbraw/zinc/66/16/58/641661658.db2.gz CQDRXRHWBZUHCB-VIFPVBQESA-N 0 0 243.694 0.323 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@@H]2CO)o1 ZINC000159157164 641668634 /nfs/dbraw/zinc/66/86/34/641668634.db2.gz LFPDEIWEFSJXIJ-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159153711 641668662 /nfs/dbraw/zinc/66/86/62/641668662.db2.gz FSMMAFCCDASPJD-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)CCC(=O)N1CCOC[C@@H]1CO ZINC000159168677 641669743 /nfs/dbraw/zinc/66/97/43/641669743.db2.gz QRJSKEJEIKVJNZ-JTQLQIEISA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)(C)[C@H](O)CNCc1ncccn1 ZINC000324316521 641697229 /nfs/dbraw/zinc/69/72/29/641697229.db2.gz GKIVCCAXPMJHCF-SECBINFHSA-N 0 0 209.293 0.973 10 0 BCAERN C#C[C@@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000187732631 641721890 /nfs/dbraw/zinc/72/18/90/641721890.db2.gz HTMCSUWNMMGTNR-RKDXNWHRSA-N 0 0 225.292 0.078 10 0 BCAERN COC[C@H](C)C(=O)O[C@@H]1CCO[C@H]1C ZINC000187743535 641722141 /nfs/dbraw/zinc/72/21/41/641722141.db2.gz CLGAJBYPLZSTPX-XHNCKOQMSA-N 0 0 202.250 0.990 10 0 BCAERN Cc1cccnc1COC(=O)[C@@H]1CNC(=O)C1 ZINC000189181363 641793327 /nfs/dbraw/zinc/79/33/27/641793327.db2.gz RXDQIDQBLKCQRU-VIFPVBQESA-N 0 0 234.255 0.569 10 0 BCAERN CCOC(=O)NNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190374616 641861791 /nfs/dbraw/zinc/86/17/91/641861791.db2.gz NWGJQZHCISGAQH-SFYZADRCSA-N 0 0 230.264 0.579 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1COCCO1 ZINC000190754160 641886013 /nfs/dbraw/zinc/88/60/13/641886013.db2.gz FEKYSELKQQQOHL-DTWKUNHWSA-N 0 0 218.249 0.370 10 0 BCAERN CCCC(=O)NCC(=O)O[C@@H](C)COCC ZINC000190791642 641886881 /nfs/dbraw/zinc/88/68/81/641886881.db2.gz HIRWPSNWHHJWCA-VIFPVBQESA-N 0 0 231.292 0.871 10 0 BCAERN CCOC(=O)COC(=O)[C@H]1CCCO[C@@H]1C ZINC000192104915 641961605 /nfs/dbraw/zinc/96/16/05/641961605.db2.gz IIPSJJHGRCJLDH-BDAKNGLRSA-N 0 0 230.260 0.908 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@H]1CCCO[C@H]1C ZINC000192105217 641962518 /nfs/dbraw/zinc/96/25/18/641962518.db2.gz GWGYHWQNJWEYHX-UWVGGRQHSA-N 0 0 243.303 0.869 10 0 BCAERN CC[C@@H](CC#N)OC(=O)[C@H]1CNC(=O)C1 ZINC000188014736 642343005 /nfs/dbraw/zinc/34/30/05/642343005.db2.gz ZOMFPKUVUKFEBI-SFYZADRCSA-N 0 0 210.233 0.358 10 0 BCAERN Nc1ccc(=O)n(CCn2cccn2)c1 ZINC000037065310 642430825 /nfs/dbraw/zinc/43/08/25/642430825.db2.gz YMYGIEDDEVNXCA-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN CCCCNC(=O)[C@H](C)n1cnc(N)n1 ZINC000037730162 642433544 /nfs/dbraw/zinc/43/35/44/642433544.db2.gz SMDIRTNWJJFDAX-ZETCQYMHSA-N 0 0 211.269 0.338 10 0 BCAERN Cc1n[nH]cc1-c1cc(N)n(CCO)n1 ZINC000070630657 642435606 /nfs/dbraw/zinc/43/56/06/642435606.db2.gz YWDLIGXQORWEOJ-UHFFFAOYSA-N 0 0 207.237 0.156 10 0 BCAERN Cc1nn(Cc2cnn(C)c2)c(C)c1N ZINC000041045804 642510334 /nfs/dbraw/zinc/51/03/34/642510334.db2.gz CKMJALDVVNWJBX-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)[C@H]1CCOC1 ZINC000175249914 642666098 /nfs/dbraw/zinc/66/60/98/642666098.db2.gz YSQJYDZMPZPJEG-XHNCKOQMSA-N 0 0 227.260 0.091 10 0 BCAERN CCOC(=O)CNC(=O)[C@H]1CCO[C@@H]1CC ZINC000233673045 642684173 /nfs/dbraw/zinc/68/41/73/642684173.db2.gz CALSALRZQXLUHH-DTWKUNHWSA-N 0 0 229.276 0.481 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)CCO ZINC000233928160 642709766 /nfs/dbraw/zinc/70/97/66/642709766.db2.gz GLWOQHIAAZMNIR-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC1(CO)CC1 ZINC000233937551 642709976 /nfs/dbraw/zinc/70/99/76/642709976.db2.gz JFEPHNODJNSDCB-IUCAKERBSA-N 0 0 213.277 0.443 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1nc[nH]n1 ZINC000233950389 642711633 /nfs/dbraw/zinc/71/16/33/642711633.db2.gz VOAQQAUZZZJRDU-BQBZGAKWSA-N 0 0 210.237 0.558 10 0 BCAERN C[C@@H](NC(=O)c1cnsn1)[C@H](C)O ZINC000306438345 642743416 /nfs/dbraw/zinc/74/34/16/642743416.db2.gz GIPTVLNVWMLOMI-UHNVWZDZSA-N 0 0 201.251 0.037 10 0 BCAERN CONC(=O)C1CCC(C(=O)OC)CC1 ZINC000179908615 642755114 /nfs/dbraw/zinc/75/51/14/642755114.db2.gz CGTJSVJQGVWWQO-UHFFFAOYSA-N 0 0 215.249 0.643 10 0 BCAERN COC(=O)N[C@@H](C(=O)Nc1ccon1)C(C)C ZINC000180734634 642810409 /nfs/dbraw/zinc/81/04/09/642810409.db2.gz CBLHIHTUVDLYCS-MRVPVSSYSA-N 0 0 241.247 0.994 10 0 BCAERN CCc1nccn1C[C@@]([NH3+])(C(=O)[O-])C1CC1 ZINC000068943265 642813206 /nfs/dbraw/zinc/81/32/06/642813206.db2.gz DZIWARNVFMMMSV-NSHDSACASA-N 0 0 223.276 0.638 10 0 BCAERN COC[C@H](C)C(=O)NN=c1cccc[nH]1 ZINC000181232427 642852542 /nfs/dbraw/zinc/85/25/42/642852542.db2.gz DVNYSAYWPGNNCK-QMMMGPOBSA-N 0 0 209.249 0.807 10 0 BCAERN COC[C@H](C)C(=O)O[C@@H](C)CN1CCOCC1 ZINC000181595749 642886290 /nfs/dbraw/zinc/88/62/90/642886290.db2.gz VVKAOBRWAIZDPF-QWRGUYRKSA-N 0 0 245.319 0.533 10 0 BCAERN O=C(NCC1CCCC1)N1CC[C@H](O)C1 ZINC000069702643 642896505 /nfs/dbraw/zinc/89/65/05/642896505.db2.gz GWGDWHPSMJYTMC-JTQLQIEISA-N 0 0 212.293 0.953 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OC2CCN(C=O)CC2)O1 ZINC000181940131 642926951 /nfs/dbraw/zinc/92/69/51/642926951.db2.gz MZTUVCANGGMBDR-KOLCDFICSA-N 0 0 241.287 0.718 10 0 BCAERN CCOC(=O)[C@@H](CCn1nccc1C)NC ZINC000070687068 643060594 /nfs/dbraw/zinc/06/05/94/643060594.db2.gz IKDKJJWKZSHGPS-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@H](CCn1nccc1C)C(=O)OC ZINC000070687118 643060618 /nfs/dbraw/zinc/06/06/18/643060618.db2.gz SFKIQPVDQKLSHI-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN C[C@@H](OC(=O)Cc1ccn(C)n1)[C@@H]1CCOC1 ZINC000183319438 643104564 /nfs/dbraw/zinc/10/45/64/643104564.db2.gz ITTNJPBUPRFHHV-NXEZZACHSA-N 0 0 238.287 0.931 10 0 BCAERN C[S@](=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252956689 643147736 /nfs/dbraw/zinc/14/77/36/643147736.db2.gz RWMNLEOROJMCFJ-KSCJFIISSA-N 0 0 215.318 0.527 10 0 BCAERN CC(C)OCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000183803863 643169314 /nfs/dbraw/zinc/16/93/14/643169314.db2.gz IQZMRMSZSHUNFZ-VIFPVBQESA-N 0 0 229.276 0.481 10 0 BCAERN CCOC(=O)CCCNC(=O)n1ccnc1 ZINC000081546447 643237324 /nfs/dbraw/zinc/23/73/24/643237324.db2.gz OEQMJHYQYRBANQ-UHFFFAOYSA-N 0 0 225.248 0.784 10 0 BCAERN C[C@@H](NC(=O)c1ccc(F)nc1)[C@H](C)O ZINC000306836301 643260932 /nfs/dbraw/zinc/26/09/32/643260932.db2.gz UIOKDJOKMPGURX-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN CCC(C)(C)C(=O)CN1CC[C@@H]1C(N)=O ZINC000757142152 643302397 /nfs/dbraw/zinc/30/23/97/643302397.db2.gz GUQKAZDCFTWDDJ-MRVPVSSYSA-N 0 0 212.293 0.551 10 0 BCAERN Cc1ncc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])s1 ZINC000082372659 643305852 /nfs/dbraw/zinc/30/58/52/643305852.db2.gz LGHYAUNVJDAMSE-RNFRBKRXSA-N 0 0 212.274 0.839 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC[C@@H]1C1CCOCC1 ZINC000082371668 643306669 /nfs/dbraw/zinc/30/66/69/643306669.db2.gz LWCCURDLJHQGPQ-NXEZZACHSA-N 0 0 213.277 0.723 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nccnc1Cl ZINC000757149125 643333465 /nfs/dbraw/zinc/33/34/65/643333465.db2.gz XSMPBYJDEUKCOI-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccc(Cl)nc1 ZINC000757155249 643347038 /nfs/dbraw/zinc/34/70/38/643347038.db2.gz FOQLZQHIXYQVLT-QMMMGPOBSA-N 0 0 225.679 0.795 10 0 BCAERN Nc1cccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757182975 643356327 /nfs/dbraw/zinc/35/63/27/643356327.db2.gz CWHMQCSXPWBEFD-UWVGGRQHSA-N 0 0 206.245 0.656 10 0 BCAERN C[C@@H]1SCC[C@]12C[NH2+]C[C@@H]2C(=O)[O-] ZINC000757183756 643359872 /nfs/dbraw/zinc/35/98/72/643359872.db2.gz GERLKQAKIDLKGC-OOZYFLPDSA-N 0 0 201.291 0.802 10 0 BCAERN COC(=O)[C@@H](CO)[C@@H]1COC(C)(C)C1 ZINC000757190661 643362967 /nfs/dbraw/zinc/36/29/67/643362967.db2.gz BSSQAPIHHGPCCJ-YUMQZZPRSA-N 0 0 202.250 0.583 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](NC(=O)C2CCCC2)C1 ZINC000757193093 643364443 /nfs/dbraw/zinc/36/44/43/643364443.db2.gz SYLIMOZRCHTYCE-ZJUUUORDSA-N 0 0 240.303 0.356 10 0 BCAERN Cc1csc(CN[C@@H]2CCCNC2=O)n1 ZINC000082725438 643370498 /nfs/dbraw/zinc/37/04/98/643370498.db2.gz OQZSHIUTAPXLLD-MRVPVSSYSA-N 0 0 225.317 0.820 10 0 BCAERN CN[C@](C)(C[C@H](C)n1cccn1)C(=O)OC ZINC000082800422 643381984 /nfs/dbraw/zinc/38/19/84/643381984.db2.gz HTSMZGFSCZHFHN-GXSJLCMTSA-N 0 0 225.292 0.985 10 0 BCAERN Cc1nc(C)n([C@H](C)C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000082800560 643382038 /nfs/dbraw/zinc/38/20/38/643382038.db2.gz GUAQISDZXAWETL-LDWIPMOCSA-N 0 0 226.280 0.648 10 0 BCAERN CN[C@@](C)(C[C@@H](C)n1ccnc1)C(=O)OC ZINC000082800116 643382291 /nfs/dbraw/zinc/38/22/91/643382291.db2.gz UKRXRWWXEGYDKG-KOLCDFICSA-N 0 0 225.292 0.985 10 0 BCAERN Cc1nc(C[C@H]([NH3+])C(=O)[O-])sc1C ZINC000082912439 643386766 /nfs/dbraw/zinc/38/67/66/643386766.db2.gz PXYUHFCCDLVTNV-LURJTMIESA-N 0 0 200.263 0.714 10 0 BCAERN COc1cccc(Cn2cc(N)cn2)n1 ZINC000070093632 643388466 /nfs/dbraw/zinc/38/84/66/643388466.db2.gz ZZWYJWVIFYHSAW-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN Cc1nc(N)sc1C(=O)NCC[C@@H](C)O ZINC000082996114 643396749 /nfs/dbraw/zinc/39/67/49/643396749.db2.gz RZNXPNMCLSTXQX-RXMQYKEDSA-N 0 0 229.305 0.534 10 0 BCAERN O=C(NOCc1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000083116564 643414450 /nfs/dbraw/zinc/41/44/50/643414450.db2.gz OJCKHRZFKMAYCQ-LLVKDONJSA-N 0 0 220.272 0.844 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1cn[nH]c1 ZINC000307188048 643418789 /nfs/dbraw/zinc/41/87/89/643418789.db2.gz QMCANUJIOJXAPJ-SNVBAGLBSA-N 0 0 209.249 0.849 10 0 BCAERN CCOCCONC(=O)NCC[C@H](C)O ZINC000186008778 643423564 /nfs/dbraw/zinc/42/35/64/643423564.db2.gz VPMJLPYFRZGEKW-QMMMGPOBSA-N 0 0 220.269 0.025 10 0 BCAERN CSCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000186025242 643425002 /nfs/dbraw/zinc/42/50/02/643425002.db2.gz XEPZZJSHBZCOAI-SSDOTTSWSA-N 0 0 217.290 0.419 10 0 BCAERN CO[C@]1(C(=O)N2CCC(=O)[C@H](C)C2)CCOC1 ZINC000356400160 643450233 /nfs/dbraw/zinc/45/02/33/643450233.db2.gz ZNBVWZMTVQGDTL-BXKDBHETSA-N 0 0 241.287 0.229 10 0 BCAERN CCCc1nccn1C[C@@H]([NH2+]CC)C(=O)[O-] ZINC000069964585 643450915 /nfs/dbraw/zinc/45/09/15/643450915.db2.gz XKZCKHMIEXKRDW-SECBINFHSA-N 0 0 225.292 0.898 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CC[C@H](O)C1 ZINC000234083518 643451108 /nfs/dbraw/zinc/45/11/08/643451108.db2.gz SKFGNIWFMRMTKG-LPEHRKFASA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ccnc(N(C)C)n1 ZINC000336753479 643457924 /nfs/dbraw/zinc/45/79/24/643457924.db2.gz GRYIRALPDHXGEA-HTQZYQBOSA-N 0 0 210.281 0.146 10 0 BCAERN Cc1nnc2c(N[C@H](C)[C@H](C)O)nccn12 ZINC000336777207 643461524 /nfs/dbraw/zinc/46/15/24/643461524.db2.gz HRJZNFYXXLPDJH-RQJHMYQMSA-N 0 0 221.264 0.036 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(C)(C)CO ZINC000234087980 643470586 /nfs/dbraw/zinc/47/05/86/643470586.db2.gz YTJYTHNBBXNNGU-VHSXEESVSA-N 0 0 229.320 0.936 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCC(=O)OC ZINC000234089339 643470814 /nfs/dbraw/zinc/47/08/14/643470814.db2.gz FWJFZPKRYHVPME-DTWKUNHWSA-N 0 0 229.276 0.481 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CCS(C)(=O)=O ZINC000078779466 643479716 /nfs/dbraw/zinc/47/97/16/643479716.db2.gz GWFSFWVOTIFOBI-VIFPVBQESA-N 0 0 249.332 0.059 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CO ZINC000234128331 643507585 /nfs/dbraw/zinc/50/75/85/643507585.db2.gz SGCBCRAYZKXESW-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN CCc1nnc(C)cc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346360685 643555999 /nfs/dbraw/zinc/55/59/99/643555999.db2.gz BFJSNWYZHIXOSF-RKDXNWHRSA-N 0 0 237.303 0.847 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc[nH]c1=O ZINC000346383996 643557869 /nfs/dbraw/zinc/55/78/69/643557869.db2.gz PRSUQOOEVZKMOI-RNFRBKRXSA-N 0 0 210.233 0.286 10 0 BCAERN Cc1cncc(CCn2cc(N)nn2)n1 ZINC000402635432 643562188 /nfs/dbraw/zinc/56/21/88/643562188.db2.gz AAYBNGVZAZGWTL-UHFFFAOYSA-N 0 0 204.237 0.201 10 0 BCAERN Cc1cncc(C(=O)N[C@H](C)[C@@H](C)O)c1 ZINC000346456552 643569872 /nfs/dbraw/zinc/56/98/72/643569872.db2.gz LQPMUDHUTJPCHK-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1cnc(C(=O)N[C@@H](C)[C@@H](C)O)cn1 ZINC000346506923 643575540 /nfs/dbraw/zinc/57/55/40/643575540.db2.gz NDIQGBIGVAFZEG-JGVFFNPUSA-N 0 0 209.249 0.284 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cncc(Cl)n1 ZINC000307726029 643612534 /nfs/dbraw/zinc/61/25/34/643612534.db2.gz CNDLOOSSBVRYEV-NTSWFWBYSA-N 0 0 229.667 0.629 10 0 BCAERN NC(=O)c1cnn(-c2ncccc2C=O)c1 ZINC000236249813 643628861 /nfs/dbraw/zinc/62/88/61/643628861.db2.gz ASYUIHVAWWQDKS-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN NS(=O)(=O)Cc1cc(C(F)(F)F)on1 ZINC000721562264 643648573 /nfs/dbraw/zinc/64/85/73/643648573.db2.gz HOGGOHNMVRGMAY-UHFFFAOYSA-N 0 0 230.167 0.482 10 0 BCAERN Cn1cc([C@@H]2CC[NH2+][C@H](C(=O)[O-])C2)cn1 ZINC000074156134 643650832 /nfs/dbraw/zinc/65/08/32/643650832.db2.gz NFRUUCBQRIACFN-APPZFPTMSA-N 0 0 209.249 0.340 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)C(F)(F)F ZINC000084227202 643654059 /nfs/dbraw/zinc/65/40/59/643654059.db2.gz BQIQXKBXRAQTQG-WDSKDSINSA-N 0 0 211.183 0.826 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC[C@@H]1c1cncnc1 ZINC000074182546 643654260 /nfs/dbraw/zinc/65/42/60/643654260.db2.gz HRFILBOUBKFUPZ-RKDXNWHRSA-N 0 0 207.233 0.254 10 0 BCAERN CCOC(=O)/C=C/CSC[C@H](O)CO ZINC000087344684 643654341 /nfs/dbraw/zinc/65/43/41/643654341.db2.gz KFITYXNTFHDXQL-MPJRPATESA-N 0 0 220.290 0.192 10 0 BCAERN CCOC(=O)C(O)=C1C[C@H](C)OC1=O ZINC000196769121 643658467 /nfs/dbraw/zinc/65/84/67/643658467.db2.gz WVJWHAUEHRMXPP-NTSWFWBYSA-N 0 0 200.190 0.070 10 0 BCAERN CC1(c2noc([C@@H]3COCCN3)n2)CC1 ZINC000087548547 643665092 /nfs/dbraw/zinc/66/50/92/643665092.db2.gz VUHDMYYJWUVEAD-ZETCQYMHSA-N 0 0 209.249 0.782 10 0 BCAERN CCn1cncc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000085185548 643688723 /nfs/dbraw/zinc/68/87/23/643688723.db2.gz SCDOZZTWCIWQRW-JGVFFNPUSA-N 0 0 209.249 0.291 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1nccn1C ZINC000091109029 643713243 /nfs/dbraw/zinc/71/32/43/643713243.db2.gz QWUOPLCBHSKKBU-JGVFFNPUSA-N 0 0 238.243 0.272 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCCS1(=O)=O ZINC000192195397 644136734 /nfs/dbraw/zinc/13/67/34/644136734.db2.gz XLLUPBLZNHHRHH-DTWKUNHWSA-N 0 0 247.316 0.364 10 0 BCAERN O=C(NC[C@H]1CCCC[C@@H]1O)N1CCOCC1 ZINC000086485878 644141183 /nfs/dbraw/zinc/14/11/83/644141183.db2.gz IAHFHFVYAWPJOG-MNOVXSKESA-N 0 0 242.319 0.579 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@H](n2cncn2)C1 ZINC000086604677 644155175 /nfs/dbraw/zinc/15/51/75/644155175.db2.gz YGNNRWRYWJWVIU-WCBMZHEXSA-N 0 0 224.264 0.436 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2ccc(C)n2)C1 ZINC000086627218 644159129 /nfs/dbraw/zinc/15/91/29/644159129.db2.gz JOWLPBNVPQXCOM-ONGXEEELSA-N 0 0 223.276 0.959 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2ccc(C)n2)C1 ZINC000086627216 644159207 /nfs/dbraw/zinc/15/92/07/644159207.db2.gz JOWLPBNVPQXCOM-KOLCDFICSA-N 0 0 223.276 0.959 10 0 BCAERN CC(C)(C)c1nnc(CSC[C@@H](O)CO)o1 ZINC000086660495 644160711 /nfs/dbraw/zinc/16/07/11/644160711.db2.gz SYJBRGCMJOIUSH-ZETCQYMHSA-N 0 0 246.332 0.954 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)C(F)(F)F ZINC000081562146 644331755 /nfs/dbraw/zinc/33/17/55/644331755.db2.gz TWEGKXNUWFWBBT-WDSKDSINSA-N 0 0 211.183 0.968 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N[C@H](C)C1CC1 ZINC000194792332 644346949 /nfs/dbraw/zinc/34/69/49/644346949.db2.gz MHMIOUQQDONDFW-GMSGAONNSA-N 0 0 242.344 0.823 10 0 BCAERN CO[C@H](C)CC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000195374062 644383549 /nfs/dbraw/zinc/38/35/49/644383549.db2.gz UNULKPYRYFPMOY-KOLCDFICSA-N 0 0 242.319 0.539 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)C[C@H](C)OC ZINC000195439586 644390431 /nfs/dbraw/zinc/39/04/31/644390431.db2.gz HTOYIKALSCBJQR-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN NC(=O)c1cnn(-c2ccc(C=O)cc2)c1 ZINC000082878211 644395721 /nfs/dbraw/zinc/39/57/21/644395721.db2.gz FIBHVABVIVJEQX-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN NC(=O)c1ccn(-c2ccc(C=O)cc2)n1 ZINC000082878093 644396722 /nfs/dbraw/zinc/39/67/22/644396722.db2.gz RDQWDYXIXBHKDI-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN CC(C)Cn1ncnc1CNC(C)(C)CO ZINC000083977589 644416351 /nfs/dbraw/zinc/41/63/51/644416351.db2.gz CJQRPQLVOHXVBN-UHFFFAOYSA-N 0 0 226.324 0.795 10 0 BCAERN C[C@@H](O)CCNC(=O)c1csc([C@@H](C)N)n1 ZINC000085549213 644444196 /nfs/dbraw/zinc/44/41/96/644444196.db2.gz KMQZNUWYXXWCGH-RNFRBKRXSA-N 0 0 243.332 0.664 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C1=COCCO1 ZINC000085982114 644453440 /nfs/dbraw/zinc/45/34/40/644453440.db2.gz MEBCFHXTLSELEP-UWVGGRQHSA-N 0 0 241.287 0.542 10 0 BCAERN CC[C@@H](C)S(=O)(=O)c1c[nH]nc1N ZINC000087196681 644483042 /nfs/dbraw/zinc/48/30/42/644483042.db2.gz UWFZWFKKROURKK-RXMQYKEDSA-N 0 0 203.267 0.564 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)OC)C[C@@H]1C ZINC000087286942 644486910 /nfs/dbraw/zinc/48/69/10/644486910.db2.gz LQKKQMZALZFPIL-NKWVEPMBSA-N 0 0 201.222 0.494 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CSC(=O)N1 ZINC000245420834 644523078 /nfs/dbraw/zinc/52/30/78/644523078.db2.gz CJTQNQAHBZMYAL-BWZBUEFSSA-N 0 0 244.316 0.447 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089401609 644548040 /nfs/dbraw/zinc/54/80/40/644548040.db2.gz GWLFTQYDCPXIDS-LPEHRKFASA-N 0 0 242.319 0.731 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@H]1CCO[C@@H]1C ZINC000248745129 644697685 /nfs/dbraw/zinc/69/76/85/644697685.db2.gz SBZKQLXCFOSVDQ-HXFLIBJXSA-N 0 0 228.244 0.516 10 0 BCAERN COCCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094819068 644729811 /nfs/dbraw/zinc/72/98/11/644729811.db2.gz SLDRALHGDZAWSJ-IUCAKERBSA-N 0 0 229.276 0.290 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)CSC)C[C@@H]1C ZINC000094818721 644730771 /nfs/dbraw/zinc/73/07/71/644730771.db2.gz SGNUVVHDBHOWHR-JGVFFNPUSA-N 0 0 231.317 0.617 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(F)(F)F)C[C@@H]1C ZINC000094853877 644731149 /nfs/dbraw/zinc/73/11/49/644731149.db2.gz NZOPVUSQGFVIBA-NTSWFWBYSA-N 0 0 239.193 0.816 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2nonc2C)C[C@@H]1C ZINC000094996760 644737106 /nfs/dbraw/zinc/73/71/06/644737106.db2.gz OCMAAXZHTTXKIK-IONNQARKSA-N 0 0 239.275 0.619 10 0 BCAERN NNc1nc(Cl)nn1[C@H]1CCCCO1 ZINC000095116183 644741726 /nfs/dbraw/zinc/74/17/26/644741726.db2.gz YUMZCGRIEIOALH-RXMQYKEDSA-N 0 0 217.660 0.916 10 0 BCAERN COc1ccc([C@H](N)C(F)(F)CO)cn1 ZINC000095664988 644760893 /nfs/dbraw/zinc/76/08/93/644760893.db2.gz NMJFHSWBRKTHQM-QMMMGPOBSA-N 0 0 218.203 0.718 10 0 BCAERN COC(=O)[C@H](C)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000251731317 644818068 /nfs/dbraw/zinc/81/80/68/644818068.db2.gz KIKBAXNPPZTAKI-XHNCKOQMSA-N 0 0 229.276 0.289 10 0 BCAERN COC(=O)c1nc2[nH]ccc2c(N(C)C)n1 ZINC000757564205 644840161 /nfs/dbraw/zinc/84/01/61/644840161.db2.gz CCCBBQYDKDUNLO-UHFFFAOYSA-N 0 0 220.232 0.811 10 0 BCAERN CON(CC(C)(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000304359263 644895569 /nfs/dbraw/zinc/89/55/69/644895569.db2.gz RYWXWANTGXLFCY-MRVPVSSYSA-N 0 0 228.292 0.559 10 0 BCAERN CC[S@@](=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253010141 644931333 /nfs/dbraw/zinc/93/13/33/644931333.db2.gz BKCRMGQZSWDDJD-DRNSDYETSA-N 0 0 229.345 0.917 10 0 BCAERN OC[C@H]1CN(CCSC(F)(F)F)CCO1 ZINC000123709891 645920978 /nfs/dbraw/zinc/92/09/78/645920978.db2.gz ZEVQICLFAPIHOR-SSDOTTSWSA-N 0 0 245.266 0.933 10 0 BCAERN CC[C@H](NC(=O)C1(C)CC(F)(F)C1)C(N)=O ZINC000724116990 711561572 /nfs/dbraw/zinc/56/15/72/711561572.db2.gz GQMDCPWZHHJJJF-LURJTMIESA-N 0 0 234.246 0.802 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724541452 711587146 /nfs/dbraw/zinc/58/71/46/711587146.db2.gz LWBHGJRFTNPHFE-UTLUCORTSA-N 0 0 229.276 0.925 10 0 BCAERN Cc1c(CN[C@H]2CCOC2=O)cnn1C ZINC000309081330 711588824 /nfs/dbraw/zinc/58/88/24/711588824.db2.gz PZZYHPDXKMUYAS-VIFPVBQESA-N 0 0 209.249 0.134 10 0 BCAERN OC[C@@H]1CN(c2cc(C(F)F)ncn2)CCO1 ZINC000724653826 711605802 /nfs/dbraw/zinc/60/58/02/711605802.db2.gz MIMOCEXXZQZVNB-ZETCQYMHSA-N 0 0 245.229 0.612 10 0 BCAERN C[C@@H](NC(=O)C[C@@H](N)C(F)F)C1CC1 ZINC000724722500 711609673 /nfs/dbraw/zinc/60/96/73/711609673.db2.gz WTEAKNAUEJSUBW-IYSWYEEDSA-N 0 0 206.236 0.884 10 0 BCAERN CCC[C@@H]([NH2+]CCO[C@@H]1CCOC1)C(=O)[O-] ZINC000724930643 711630352 /nfs/dbraw/zinc/63/03/52/711630352.db2.gz LZNCLGKXJPXZLF-NXEZZACHSA-N 0 0 231.292 0.635 10 0 BCAERN COC(=O)c1ccc(N[C@@H](C)[C@H](C)O)nn1 ZINC000309645450 711659574 /nfs/dbraw/zinc/65/95/74/711659574.db2.gz MBYJSZYWPHDFIX-BQBZGAKWSA-N 0 0 225.248 0.444 10 0 BCAERN C[C@H]1CCC(=O)CN1Cc1ccn(C)n1 ZINC000725626676 711667607 /nfs/dbraw/zinc/66/76/07/711667607.db2.gz WTGMQVXNAFJBNK-VIFPVBQESA-N 0 0 207.277 0.974 10 0 BCAERN CCCCSCC(=O)N[C@H]1CCOC[C@H]1O ZINC000706701897 711922329 /nfs/dbraw/zinc/92/23/29/711922329.db2.gz UBMAJJICTDBYSB-VHSXEESVSA-N 0 0 247.360 0.786 10 0 BCAERN C[C@@H]1CN(c2cc(=O)[nH]cn2)C[C@H](C)O1 ZINC000133351550 711957852 /nfs/dbraw/zinc/95/78/52/711957852.db2.gz YVUYLEIRRSRHGA-OCAPTIKFSA-N 0 0 209.249 0.384 10 0 BCAERN Cc1cc(=O)[nH]c(CSC[C@H](O)CO)n1 ZINC000700425040 711993004 /nfs/dbraw/zinc/99/30/04/711993004.db2.gz BSKQPHWLHMVUFO-SSDOTTSWSA-N 0 0 230.289 0.077 10 0 BCAERN COC(=O)c1cc(NC2CC(OC)C2)ncn1 ZINC000705785066 712137179 /nfs/dbraw/zinc/13/71/79/712137179.db2.gz GYUGIHSCHQCEEK-UHFFFAOYSA-N 0 0 237.259 0.853 10 0 BCAERN O=C(N1CC2(C1)CCCO2)n1ccnc1 ZINC000705732308 712135830 /nfs/dbraw/zinc/13/58/30/712135830.db2.gz KAAMUICOSIQJAU-UHFFFAOYSA-N 0 0 207.233 0.716 10 0 BCAERN COC(=O)c1cc(N[C@@H](C)[C@@H](C)O)ncn1 ZINC000705832477 712136393 /nfs/dbraw/zinc/13/63/93/712136393.db2.gz DTRBDTNRECORSB-NKWVEPMBSA-N 0 0 225.248 0.444 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)OC1CCC1 ZINC000706681063 712152065 /nfs/dbraw/zinc/15/20/65/712152065.db2.gz SAVBOGDPMFNRTO-DTWKUNHWSA-N 0 0 215.249 0.415 10 0 BCAERN C[C@H]1CC(=O)NCCN1C(=O)n1ccnc1 ZINC000707214383 712166865 /nfs/dbraw/zinc/16/68/65/712166865.db2.gz YRVBLGPSQDFURP-QMMMGPOBSA-N 0 0 222.248 0.062 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)Cc1ccccc1O ZINC000711067143 712277772 /nfs/dbraw/zinc/27/77/72/712277772.db2.gz PIZMGINVRVGZOB-QMMMGPOBSA-N 0 0 236.271 0.267 10 0 BCAERN CCCCOC(=O)CN(C)[C@@H](C)C(N)=O ZINC000711095625 712279997 /nfs/dbraw/zinc/27/99/97/712279997.db2.gz PIGMUJSSAZMHKW-QMMMGPOBSA-N 0 0 216.281 0.135 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)NC(C)(C)C ZINC000711095084 712280191 /nfs/dbraw/zinc/28/01/91/712280191.db2.gz SDLDGAIAOXTIQC-LURJTMIESA-N 0 0 201.270 0.300 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccnc(F)c1F ZINC000711180578 712288223 /nfs/dbraw/zinc/28/82/23/712288223.db2.gz OIRUIFCIKRMSFY-RXMQYKEDSA-N 0 0 243.213 0.306 10 0 BCAERN O=C(OC/C=C/Br)[C@@H]1CNC(=O)C1 ZINC000379390794 712381453 /nfs/dbraw/zinc/38/14/53/712381453.db2.gz PALHNCYNVDNDSX-IPWVHJGXSA-N 0 0 248.076 0.574 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1n[nH]c2c1CCCC2 ZINC000713739377 712470604 /nfs/dbraw/zinc/47/06/04/712470604.db2.gz QMANZVXRWSDELL-JGVFFNPUSA-N 0 0 237.303 0.788 10 0 BCAERN OC[C@@H]1CN(C[C@H]2CC[C@@H](C3CC3)O2)CCO1 ZINC000715542304 712526485 /nfs/dbraw/zinc/52/64/85/712526485.db2.gz XXWKNKAHXKHHRH-AGIUHOORSA-N 0 0 241.331 0.637 10 0 BCAERN CC[C@H](C[C@H](C)O)NC(=O)[C@@]1(OC)CCOC1 ZINC000716955862 712599818 /nfs/dbraw/zinc/59/98/18/712599818.db2.gz WRPWIYSZUJXPPP-HOSYDEDBSA-N 0 0 245.319 0.458 10 0 BCAERN CCCCC[C@@H](C)NC(=O)[C@H](N)CC(N)=O ZINC000037482262 712648239 /nfs/dbraw/zinc/64/82/39/712648239.db2.gz GLGFQYUXJTVXJN-RKDXNWHRSA-N 0 0 229.324 0.274 10 0 BCAERN O=C(NCC1(CO)COC1)N1CCCCC1 ZINC000717674259 712663902 /nfs/dbraw/zinc/66/39/02/712663902.db2.gz AIIFSNPFNLEJIS-UHFFFAOYSA-N 0 0 228.292 0.191 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)C1CCC1 ZINC000717746939 712669021 /nfs/dbraw/zinc/66/90/21/712669021.db2.gz SUKNMJHWZWYTJT-BQBZGAKWSA-N 0 0 207.295 0.228 10 0 BCAERN Cc1coc(C(=O)N(C)[C@H](C)C(N)=O)c1 ZINC000718491350 712766049 /nfs/dbraw/zinc/76/60/49/712766049.db2.gz OHVAAZPNADWUHN-SSDOTTSWSA-N 0 0 210.233 0.534 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC[C@@H](O)C2)C1 ZINC000718475785 712766732 /nfs/dbraw/zinc/76/67/32/712766732.db2.gz VEAMRZDOAJTVTB-MMWGEVLESA-N 0 0 227.304 0.831 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NC[C@H]2CCC[C@H]2O)C1 ZINC000718567221 712774379 /nfs/dbraw/zinc/77/43/79/712774379.db2.gz DSCDXEQVKTYGQL-ZDCRXTMVSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NC[C@@H]2CCC[C@@H]2O)C1 ZINC000718567219 712774385 /nfs/dbraw/zinc/77/43/85/712774385.db2.gz DSCDXEQVKTYGQL-NAKRPEOUSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H](NC(=S)NC1CC1)c1cn(C)nn1 ZINC000720540328 712849971 /nfs/dbraw/zinc/84/99/71/712849971.db2.gz IXNDQKUIAQNKET-ZCFIWIBFSA-N 0 0 225.321 0.503 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C(C)(C)F)C1 ZINC000380616673 712902075 /nfs/dbraw/zinc/90/20/75/712902075.db2.gz ZLBYZQYBRGVQHC-VIFPVBQESA-N 0 0 232.299 0.571 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)NCc1nonc1C ZINC000381230788 710610665 /nfs/dbraw/zinc/61/06/65/710610665.db2.gz KVGZAAZSGGUVBG-SSDOTTSWSA-N 0 0 212.253 0.122 10 0 BCAERN C[C@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)[C@@H]1CCCO1 ZINC000720529479 711482066 /nfs/dbraw/zinc/48/20/66/711482066.db2.gz SRWMHMVVEHAHQL-RHYQMDGZSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CC1CCC1 ZINC000344892663 711486394 /nfs/dbraw/zinc/48/63/94/711486394.db2.gz BTZHBXHUYQBWKK-YUMQZZPRSA-N 0 0 221.322 0.475 10 0 BCAERN CN1C[C@@H](CNc2cc(=O)[nH]cn2)CC1=O ZINC000723368358 711508794 /nfs/dbraw/zinc/50/87/94/711508794.db2.gz JKOOCTZMEJAOBK-SSDOTTSWSA-N 0 0 222.248 0.072 10 0 BCAERN CN1C[C@@H](CNc2nccnc2F)CC1=O ZINC000723370697 711509309 /nfs/dbraw/zinc/50/93/09/711509309.db2.gz LUBIGLLUMYHPJN-SSDOTTSWSA-N 0 0 224.239 0.506 10 0 BCAERN CC[C@H](NC(=O)C(F)(F)CC)C(N)=O ZINC000723889902 711544117 /nfs/dbraw/zinc/54/41/17/711544117.db2.gz UFOCHBXDFKMKDR-YFKPBYRVSA-N 0 0 208.208 0.412 10 0 BCAERN Cc1cc(C(=O)N2CC[C@H](CCO)C2)c(C)nn1 ZINC000127922589 711648415 /nfs/dbraw/zinc/64/84/15/711648415.db2.gz HLOIEMBYONTWFW-LLVKDONJSA-N 0 0 249.314 0.938 10 0 BCAERN CON(C)C(=O)[C@H]1CCC[C@@H]1C(=O)N(C)OC ZINC000179132801 711656096 /nfs/dbraw/zinc/65/60/96/711656096.db2.gz OGPBCIPOFLUNRX-IUCAKERBSA-N 0 0 244.291 0.442 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)N1CCCCC1 ZINC000135879107 711663862 /nfs/dbraw/zinc/66/38/62/711663862.db2.gz MIUWEXIRTWCPSE-VIFPVBQESA-N 0 0 227.308 0.707 10 0 BCAERN Cc1ccc(NC(=O)[C@@H](N)CC(N)=O)cc1F ZINC000037623194 711754113 /nfs/dbraw/zinc/75/41/13/711754113.db2.gz JZOBFLWYOKOUSX-VIFPVBQESA-N 0 0 239.250 0.275 10 0 BCAERN CCc1cc(CC)nc(N[C@@H]2CNOC2)n1 ZINC000722472406 711758742 /nfs/dbraw/zinc/75/87/42/711758742.db2.gz LFDREERVZGYYMN-SNVBAGLBSA-N 0 0 222.292 0.917 10 0 BCAERN Clc1cncnc1N[C@@H]1CNOC1 ZINC000722485506 711759389 /nfs/dbraw/zinc/75/93/89/711759389.db2.gz GJTZFWABSLBSOK-RXMQYKEDSA-N 0 0 200.629 0.445 10 0 BCAERN Brc1cncnc1N[C@@H]1CNOC1 ZINC000722486290 711759446 /nfs/dbraw/zinc/75/94/46/711759446.db2.gz LITMTWCPPGRSSW-RXMQYKEDSA-N 0 0 245.080 0.554 10 0 BCAERN c1cc2c(ncnc2N[C@H]2CNOC2)[nH]1 ZINC000722502683 711760132 /nfs/dbraw/zinc/76/01/32/711760132.db2.gz ZJPCBCLAHVCYRZ-LURJTMIESA-N 0 0 205.221 0.273 10 0 BCAERN Cc1cccc(C(=O)N[C@H](C)[C@@H](C)O)n1 ZINC000346389317 711803148 /nfs/dbraw/zinc/80/31/48/711803148.db2.gz SQPJRFZAFYSGDP-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000310136675 711838158 /nfs/dbraw/zinc/83/81/58/711838158.db2.gz JFNYMLSLEFLXRU-NXEZZACHSA-N 0 0 237.303 0.999 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CC[C@H](O)C2(C)C)n1 ZINC000700422957 711993115 /nfs/dbraw/zinc/99/31/15/711993115.db2.gz LDHYGNJDAPPZJN-VIFPVBQESA-N 0 0 237.303 0.836 10 0 BCAERN COC[C@H](N)c1nc([C@@H]2CC23CC3)no1 ZINC000700452276 711995536 /nfs/dbraw/zinc/99/55/36/711995536.db2.gz QXSOMSFQZQECGD-BQBZGAKWSA-N 0 0 209.249 0.983 10 0 BCAERN O=C([C@@H]1Cc2ccccc2CO1)N1CC(CO)C1 ZINC000700548609 711997273 /nfs/dbraw/zinc/99/72/73/711997273.db2.gz LYWPVADSZZVITF-ZDUSSCGKSA-N 0 0 247.294 0.579 10 0 BCAERN CC1(C)CC(C(=O)N2CCOC[C@@H]2CO)C1 ZINC000701474583 712024216 /nfs/dbraw/zinc/02/42/16/712024216.db2.gz ZNODDLSMCDKMNU-JTQLQIEISA-N 0 0 227.304 0.642 10 0 BCAERN CN(C)C(=O)OCCNC(=O)N1CCCCC1 ZINC000701581930 712025903 /nfs/dbraw/zinc/02/59/03/712025903.db2.gz YOEDXSGVBAJVFQ-UHFFFAOYSA-N 0 0 243.307 0.880 10 0 BCAERN CO[C@](C)(CO)CNC(=O)N1CCCCC1 ZINC000702490313 712053217 /nfs/dbraw/zinc/05/32/17/712053217.db2.gz ARWDTMJEZYAHBU-NSHDSACASA-N 0 0 230.308 0.579 10 0 BCAERN OC[C@H]1COCCN1c1ncnc2[nH]ccc21 ZINC000705190829 712125582 /nfs/dbraw/zinc/12/55/82/712125582.db2.gz ANYULURWNRNDKY-QMMMGPOBSA-N 0 0 234.259 0.155 10 0 BCAERN COC(=O)c1cc(N[C@H](C)[C@@H](C)O)ncn1 ZINC000705832478 712136427 /nfs/dbraw/zinc/13/64/27/712136427.db2.gz DTRBDTNRECORSB-RNFRBKRXSA-N 0 0 225.248 0.444 10 0 BCAERN CC1(C)CC(C(=O)N[C@@H]2CCNC2=O)C1 ZINC000706089906 712140133 /nfs/dbraw/zinc/14/01/33/712140133.db2.gz PFXDKDHWPIDRNB-MRVPVSSYSA-N 0 0 210.277 0.427 10 0 BCAERN O=C(/C=C\c1cccnc1)N[C@@H]1CCOC[C@@H]1O ZINC000706702163 712152582 /nfs/dbraw/zinc/15/25/82/712152582.db2.gz ZUYYIBVSXAGMCE-BKGLOODYSA-N 0 0 248.282 0.361 10 0 BCAERN Cc1nc(N[C@H]2CCOC[C@H]2O)cc(=O)[nH]1 ZINC000706687686 712152666 /nfs/dbraw/zinc/15/26/66/712152666.db2.gz DEUUWXHGVMCVCP-JGVFFNPUSA-N 0 0 225.248 0.052 10 0 BCAERN Cc1noc(CN(C)C(=O)n2ccnc2)n1 ZINC000706715426 712152704 /nfs/dbraw/zinc/15/27/04/712152704.db2.gz OMBTYNFKFIHRPJ-UHFFFAOYSA-N 0 0 221.220 0.675 10 0 BCAERN Fc1cc(N2CC(n3cccn3)C2)ncn1 ZINC000707135743 712165575 /nfs/dbraw/zinc/16/55/75/712165575.db2.gz IKFBQJHQLFJFJD-UHFFFAOYSA-N 0 0 219.223 0.874 10 0 BCAERN CSC1CC(NC(=O)c2cn[nH]n2)C1 ZINC000707252910 712168070 /nfs/dbraw/zinc/16/80/70/712168070.db2.gz BYRJTYUHMAXZGY-UHFFFAOYSA-N 0 0 212.278 0.429 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)N[C@H]2CCOC2)C1 ZINC000707882259 712172398 /nfs/dbraw/zinc/17/23/98/712172398.db2.gz TZIWUYBFWSHTLF-MNOVXSKESA-N 0 0 240.303 0.786 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)CN(C)C(C)=O)C1 ZINC000707730085 712177023 /nfs/dbraw/zinc/17/70/23/712177023.db2.gz DFQRMLMAGVRQGB-NSHDSACASA-N 0 0 240.303 0.292 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2CCOC2)C1 ZINC000707804044 712178390 /nfs/dbraw/zinc/17/83/90/712178390.db2.gz AYYJVRWDOUHKJQ-QWRGUYRKSA-N 0 0 225.288 0.851 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000707831835 712179635 /nfs/dbraw/zinc/17/96/35/712179635.db2.gz FHXFYAOEUOPIPQ-JTQLQIEISA-N 0 0 233.271 0.918 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707842377 712179612 /nfs/dbraw/zinc/17/96/12/712179612.db2.gz XWSQCANDJCPMDE-KCJUWKMLSA-N 0 0 240.303 0.339 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cnccn2)C1 ZINC000707831839 712179791 /nfs/dbraw/zinc/17/97/91/712179791.db2.gz FHXFYAOEUOPIPQ-SNVBAGLBSA-N 0 0 233.271 0.918 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1cn(C)c(=O)[nH]1 ZINC000708349644 712190073 /nfs/dbraw/zinc/19/00/73/712190073.db2.gz QFDULZCJZBKQBN-YUMQZZPRSA-N 0 0 239.275 0.111 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)[nH]c1=O ZINC000708357605 712191384 /nfs/dbraw/zinc/19/13/84/712191384.db2.gz UCEAZBUMAIPNLP-JGVFFNPUSA-N 0 0 239.275 0.159 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccc(N)nc1 ZINC000708412705 712193950 /nfs/dbraw/zinc/19/39/50/712193950.db2.gz CBYFUGPWDAQJDN-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN Cc1ccc(C(=O)N2C[C@@H](C)[C@H](CO)C2)nn1 ZINC000708619765 712195617 /nfs/dbraw/zinc/19/56/17/712195617.db2.gz ZKVNTPNZXMKVAM-SCZZXKLOSA-N 0 0 235.287 0.485 10 0 BCAERN COC1CC(C(=O)N2C[C@@H](C)[C@H](CO)C2)C1 ZINC000708686564 712197018 /nfs/dbraw/zinc/19/70/18/712197018.db2.gz RPLKKUCAUBKHAR-VKAADOFISA-N 0 0 227.304 0.498 10 0 BCAERN NOCC(=O)N[C@H]1CCOc2ccccc21 ZINC000708780623 712198932 /nfs/dbraw/zinc/19/89/32/712198932.db2.gz SULNMEFWLBXUSV-VIFPVBQESA-N 0 0 222.244 0.517 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708580084 712214317 /nfs/dbraw/zinc/21/43/17/712214317.db2.gz PGNKWVUCHYVJHT-BDAKNGLRSA-N 0 0 223.276 0.419 10 0 BCAERN C[C@H](N[C@@H]1CCCNC1=O)c1cn(C)cn1 ZINC000710016785 712240938 /nfs/dbraw/zinc/24/09/38/712240938.db2.gz QOQUDRKKDUJBQM-DTWKUNHWSA-N 0 0 222.292 0.349 10 0 BCAERN C[N@@H+]1CC[C@H]1CNC(=O)c1ccc(F)cc1N ZINC000710312408 712251417 /nfs/dbraw/zinc/25/14/17/712251417.db2.gz RFIHJXLABUHUOT-VIFPVBQESA-N 0 0 237.278 0.842 10 0 BCAERN CC[C@H](NC(=O)[C@]12C[C@H]1CCCC2)C(N)=O ZINC000710469811 712253714 /nfs/dbraw/zinc/25/37/14/712253714.db2.gz PBPLVHCYQBVSFS-VDDIYKPWSA-N 0 0 224.304 0.947 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000710871374 712260591 /nfs/dbraw/zinc/26/05/91/712260591.db2.gz XITKSMRXSZJWMS-LNFKQOIKSA-N 0 0 243.303 0.068 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccnc1F ZINC000711039611 712275388 /nfs/dbraw/zinc/27/53/88/712275388.db2.gz DTWSVEQQZBQQNE-LURJTMIESA-N 0 0 225.223 0.167 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccc(F)n1 ZINC000711040071 712275421 /nfs/dbraw/zinc/27/54/21/712275421.db2.gz FVGBUMPYCKOSFA-LURJTMIESA-N 0 0 225.223 0.167 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccnc(F)c1 ZINC000711040909 712276258 /nfs/dbraw/zinc/27/62/58/712276258.db2.gz JYJUICLJGJNGNK-LURJTMIESA-N 0 0 225.223 0.167 10 0 BCAERN CCOC(=O)[C@H](CC)N(C)[C@@H](C)C(N)=O ZINC000711095503 712279954 /nfs/dbraw/zinc/27/99/54/712279954.db2.gz OYNKSRGRCYOXND-YUMQZZPRSA-N 0 0 216.281 0.134 10 0 BCAERN Cc1nc(Cl)cc(N(C)[C@H](C)C(N)=O)n1 ZINC000711158462 712286974 /nfs/dbraw/zinc/28/69/74/712286974.db2.gz YJOKFSNVCIFSAR-RXMQYKEDSA-N 0 0 228.683 0.748 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1C[NH2+]CC1(C)C)C(=O)[O-] ZINC000711384797 712297887 /nfs/dbraw/zinc/29/78/87/712297887.db2.gz JEURUTZGMGCXJW-DTWKUNHWSA-N 0 0 242.319 0.602 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H]2C=CCC2)CCOC1 ZINC000711702549 712318816 /nfs/dbraw/zinc/31/88/16/712318816.db2.gz JGCNTHFXILEZRY-PWSUYJOCSA-N 0 0 225.288 0.874 10 0 BCAERN CC1(C)CC[NH2+]CCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000712529670 712441662 /nfs/dbraw/zinc/44/16/62/712441662.db2.gz XCFUUYNCROYJJJ-RKDXNWHRSA-N 0 0 240.303 0.308 10 0 BCAERN CC(C)[C@@H]([NH3+])C(C)(C)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000713009902 712451150 /nfs/dbraw/zinc/45/11/50/712451150.db2.gz QGVKVUSSASRSMF-RKDXNWHRSA-N 0 0 244.335 0.927 10 0 BCAERN CC(C)[C@H]([NH3+])C(C)(C)C(=O)[N-]S(C)(=O)=O ZINC000713113117 712452781 /nfs/dbraw/zinc/45/27/81/712452781.db2.gz QKLACEVIFNYAAG-ZETCQYMHSA-N 0 0 236.337 0.072 10 0 BCAERN CCN1C(=O)[C@@H]2CC(F)(F)CN2C1=O ZINC000713604589 712466633 /nfs/dbraw/zinc/46/66/33/712466633.db2.gz WPHCKKXPOGZRPH-YFKPBYRVSA-N 0 0 204.176 0.678 10 0 BCAERN CCS(=O)(=O)NC1CC(COC)C1 ZINC000714013023 712477424 /nfs/dbraw/zinc/47/74/24/712477424.db2.gz LBRIMUHJNUFHCW-UHFFFAOYSA-N 0 0 207.295 0.351 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1nccc2nc[nH]c21 ZINC000714219080 712478865 /nfs/dbraw/zinc/47/88/65/712478865.db2.gz SLGKHVZNEUKFIS-IONNQARKSA-N 0 0 234.259 0.520 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NCC(C)C)C(=O)[O-] ZINC000036839053 712499988 /nfs/dbraw/zinc/49/99/88/712499988.db2.gz AHYLSMBEJIFLMW-SECBINFHSA-N 0 0 230.308 0.602 10 0 BCAERN CCOC(CN[C@@H](C)c1cn(C)nn1)OCC ZINC000715841072 712532946 /nfs/dbraw/zinc/53/29/46/712532946.db2.gz YQIVAFBMXYNTCY-VIFPVBQESA-N 0 0 242.323 0.865 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715877823 712538410 /nfs/dbraw/zinc/53/84/10/712538410.db2.gz PCSPHWXQXFIDHQ-HTQZYQBOSA-N 0 0 226.280 0.417 10 0 BCAERN COC(=O)[C@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715878462 712538573 /nfs/dbraw/zinc/53/85/73/712538573.db2.gz QVAWUNUFFYGJHI-RQJHMYQMSA-N 0 0 212.253 0.027 10 0 BCAERN NC(=O)C1CC(NC(=O)Cc2ccccc2N)C1 ZINC000716679994 712569462 /nfs/dbraw/zinc/56/94/62/712569462.db2.gz SASIRZIAUJEGGW-UHFFFAOYSA-N 0 0 247.298 0.191 10 0 BCAERN Cc1ccc(O)cc1C(=O)NC1CC(C(N)=O)C1 ZINC000716675670 712569613 /nfs/dbraw/zinc/56/96/13/712569613.db2.gz KTLYNQNSLKFGIB-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN Cn1ncc2c1ncnc2NC1CC(C(N)=O)C1 ZINC000716681501 712569973 /nfs/dbraw/zinc/56/99/73/712569973.db2.gz CWCSORODTKQFIO-UHFFFAOYSA-N 0 0 246.274 0.039 10 0 BCAERN CNc1ccc(C(=O)NC2CC(C(N)=O)C2)cn1 ZINC000716775394 712573197 /nfs/dbraw/zinc/57/31/97/712573197.db2.gz UTCOMDIWQJFYKM-UHFFFAOYSA-N 0 0 248.286 0.117 10 0 BCAERN NC(=O)C1CC(NC(=O)NC2CCC2)C1 ZINC000716777451 712573290 /nfs/dbraw/zinc/57/32/90/712573290.db2.gz IXJGXNSXGAGMNM-UHFFFAOYSA-N 0 0 211.265 0.102 10 0 BCAERN COCCOC(=O)N1CC[C@H](CCO)C1 ZINC000379845133 712616440 /nfs/dbraw/zinc/61/64/40/712616440.db2.gz HSJUNBUZIKQCJF-SECBINFHSA-N 0 0 217.265 0.474 10 0 BCAERN C[N@@H+]1CCC[C@H]1CNc1cc(C(=O)[O-])ncn1 ZINC000379874612 712619617 /nfs/dbraw/zinc/61/96/17/712619617.db2.gz RFZHZDPDFIAEPG-QMMMGPOBSA-N 0 0 236.275 0.103 10 0 BCAERN C[N@@H+]1CCC[C@H]1CNc1ncc(C(=O)[O-])cn1 ZINC000379888553 712620652 /nfs/dbraw/zinc/62/06/52/712620652.db2.gz FGIXSTYFPUCRQI-VIFPVBQESA-N 0 0 236.275 0.681 10 0 BCAERN O=S(=O)(N[C@H]1CCCC[C@H]1O)C1CCC1 ZINC000717721083 712666045 /nfs/dbraw/zinc/66/60/45/712666045.db2.gz WJCHVJJUNGUWOY-VHSXEESVSA-N 0 0 233.333 0.762 10 0 BCAERN Cc1ccc(NC(=O)[C@H](N)CC(N)=O)cc1F ZINC000037623193 712686811 /nfs/dbraw/zinc/68/68/11/712686811.db2.gz JZOBFLWYOKOUSX-SECBINFHSA-N 0 0 239.250 0.275 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)NC2CC(CO)C2)C1 ZINC000718475150 712761573 /nfs/dbraw/zinc/76/15/73/712761573.db2.gz SZAGSIGQWSOPCF-AUXWQGHOSA-N 0 0 213.277 0.299 10 0 BCAERN Cc1coc(C(=O)N(C)[C@@H](C)C(N)=O)c1 ZINC000718534034 712771187 /nfs/dbraw/zinc/77/11/87/712771187.db2.gz OHVAAZPNADWUHN-ZETCQYMHSA-N 0 0 210.233 0.534 10 0 BCAERN Nc1ncc(C(=O)N[C@@H]2CCC[C@@H](O)C2)s1 ZINC000720181661 712828593 /nfs/dbraw/zinc/82/85/93/712828593.db2.gz GDXWMTCFYNXBJG-RNFRBKRXSA-N 0 0 241.316 0.759 10 0 BCAERN Nc1ncc(C(=O)N[C@H]2CCC[C@H](O)C2)s1 ZINC000720181654 712828913 /nfs/dbraw/zinc/82/89/13/712828913.db2.gz GDXWMTCFYNXBJG-BQBZGAKWSA-N 0 0 241.316 0.759 10 0 BCAERN COC(=O)[C@H]1CN(Cc2ccon2)C[C@H]1C ZINC000720352060 712833070 /nfs/dbraw/zinc/83/30/70/712833070.db2.gz IREHIQJWNDHWGD-SCZZXKLOSA-N 0 0 224.260 0.916 10 0 BCAERN CC(C)NC(=S)N[C@@H](C)c1cn(C)nn1 ZINC000720538286 712849588 /nfs/dbraw/zinc/84/95/88/712849588.db2.gz DFILEEOWWZONKZ-ZETCQYMHSA-N 0 0 227.337 0.749 10 0 BCAERN C[C@@H](NC(=O)NC1CC1)c1cn(C)nn1 ZINC000720538250 712849631 /nfs/dbraw/zinc/84/96/31/712849631.db2.gz CCQAIVZWIKCNCP-ZCFIWIBFSA-N 0 0 209.253 0.338 10 0 BCAERN C[C@H](NC(=O)NC(C)(C)C)c1cn(C)nn1 ZINC000720546243 712850014 /nfs/dbraw/zinc/85/00/14/712850014.db2.gz GIKGZDQSKMLKSE-ZETCQYMHSA-N 0 0 225.296 0.974 10 0 BCAERN CC(C)=CC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720606995 712858059 /nfs/dbraw/zinc/85/80/59/712858059.db2.gz PAWNJDQWCHLIMK-MRVPVSSYSA-N 0 0 208.265 0.959 10 0 BCAERN C[C@@H](C(=O)N[C@@H](C)[C@H](C)O)[C@@H]1CCCO1 ZINC000720603856 712858112 /nfs/dbraw/zinc/85/81/12/712858112.db2.gz VXSASBVEJVJNJX-KATARQTJSA-N 0 0 215.293 0.687 10 0 BCAERN CNc1cc(N[C@H](C)c2cn(C)nn2)ncn1 ZINC000720609188 712858743 /nfs/dbraw/zinc/85/87/43/712858743.db2.gz FXFKRZWMALTMFE-SSDOTTSWSA-N 0 0 233.279 0.820 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1C[C@H](O)C1 ZINC000720999197 712886340 /nfs/dbraw/zinc/88/63/40/712886340.db2.gz ACXMCUVRHHZJRN-KYXWUPHJSA-N 0 0 213.277 0.299 10 0 BCAERN CC(=O)S[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000003645631 717097297 /nfs/dbraw/zinc/09/72/97/717097297.db2.gz IALPVLUNMRNJBE-MRVPVSSYSA-O 0 0 220.314 0.816 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])CCOC ZINC000685953600 538897790 /nfs/dbraw/zinc/89/77/90/538897790.db2.gz NAVCFPNNBMHGCX-LURJTMIESA-N 0 0 228.252 0.018 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H](COC)OC ZINC000685953638 538897935 /nfs/dbraw/zinc/89/79/35/538897935.db2.gz NXNRLTOYURXBKP-LURJTMIESA-N 0 0 229.236 0.315 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccnnc1 ZINC000685953980 538898747 /nfs/dbraw/zinc/89/87/47/538898747.db2.gz PSYXCRNDOQLUND-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN [NH3+][C@H](CC(F)F)c1n[nH]nc1C(=O)[O-] ZINC000685954605 538899392 /nfs/dbraw/zinc/89/93/92/538899392.db2.gz UNEMABHBYXGZDC-UWTATZPHSA-N 0 0 206.152 0.158 10 0 BCAERN CCOC(=O)c1nn[n-]c1-c1nncs1 ZINC000685954119 538899427 /nfs/dbraw/zinc/89/94/27/538899427.db2.gz QURMWQDJNQAONW-UHFFFAOYSA-N 0 0 225.233 0.500 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]1[NH2+]CC[C@@H]1C ZINC000685954956 538899700 /nfs/dbraw/zinc/89/97/00/538899700.db2.gz WYIWNOLJPBJWCE-BQBZGAKWSA-N 0 0 224.264 0.652 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cnnc(C)c1 ZINC000685954987 538899868 /nfs/dbraw/zinc/89/98/68/538899868.db2.gz XQBCPJXNPYEDKK-UHFFFAOYSA-N 0 0 219.204 0.357 10 0 BCAERN CCCC[C@@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685955004 538899983 /nfs/dbraw/zinc/89/99/83/538899983.db2.gz YBOHIGQJNCWLRF-ZCFIWIBFSA-N 0 0 212.253 0.781 10 0 BCAERN O=C([O-])C(F)(F)CNC[C@H]1CC1(F)F ZINC000685955950 538901618 /nfs/dbraw/zinc/90/16/18/538901618.db2.gz VGORAUJHJVFHSL-SCSAIBSYSA-N 0 0 215.146 0.951 10 0 BCAERN C[C@H]1OCC[C@@H]1NCC(F)(F)C(=O)[O-] ZINC000685957061 538903470 /nfs/dbraw/zinc/90/34/70/538903470.db2.gz LHWQVWKLHWVXBT-RITPCOANSA-N 0 0 209.192 0.473 10 0 BCAERN COC[C@H]1CCCN1CC(F)(F)CN ZINC000685957180 538903708 /nfs/dbraw/zinc/90/37/08/538903708.db2.gz TVCDENKRILRETQ-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN COC[C@@H](C)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957289 538904381 /nfs/dbraw/zinc/90/43/81/538904381.db2.gz PQXZRUHNDNPJJD-LURJTMIESA-N 0 0 211.208 0.578 10 0 BCAERN COC[C@H](C)[C@@H]1CC(=O)NC12CCOCC2 ZINC000685959443 538906640 /nfs/dbraw/zinc/90/66/40/538906640.db2.gz NZOQGZRLOZNTFG-UWVGGRQHSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@H](C)[C@H]1[C@H](C)C(=O)NC12CCOCC2 ZINC000685959669 538906897 /nfs/dbraw/zinc/90/68/97/538906897.db2.gz QGGRDOXIOPHBOB-IVZWLZJFSA-N 0 0 227.304 0.953 10 0 BCAERN O=C1CC2(CCOCC2)C2(CCOCC2)N1 ZINC000685959849 538906978 /nfs/dbraw/zinc/90/69/78/538906978.db2.gz SWTVNYWJUOWNAT-UHFFFAOYSA-N 0 0 225.288 0.852 10 0 BCAERN CO[C@H](C)[C@H]1CC(=O)NC12CCOCC2 ZINC000685959983 538907076 /nfs/dbraw/zinc/90/70/76/538907076.db2.gz XAQFTNNERCHQME-RKDXNWHRSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@]1(C(=O)[O-])CC2(C[C@H]1[NH3+])CCOCC2 ZINC000685960004 538907080 /nfs/dbraw/zinc/90/70/80/538907080.db2.gz XFVRJXAMLCEBNI-SCZZXKLOSA-N 0 0 213.277 0.995 10 0 BCAERN COCC(=O)[C@H](N)C[N@H+](C)Cc1ccccc1 ZINC000685961238 538908118 /nfs/dbraw/zinc/90/81/18/538908118.db2.gz DVOGQFUDVVDGCO-GFCCVEGCSA-N 0 0 236.315 0.661 10 0 BCAERN Cc1cc(C)n(CCn2cc(N)cn2)c(=O)n1 ZINC000050614945 177929760 /nfs/dbraw/zinc/92/97/60/177929760.db2.gz PRPKQAOFIBTMFN-UHFFFAOYSA-N 0 0 233.275 0.339 10 0 BCAERN O=C([O-])[C@@H]1CCCN([C@@H]2CCC[NH2+]C2)C1=O ZINC000685962541 538909732 /nfs/dbraw/zinc/90/97/32/538909732.db2.gz MGAWVSWBWZJCQK-RKDXNWHRSA-N 0 0 226.276 0.062 10 0 BCAERN C[C@H](CO)N(C)c1ncnc2c1CN(C)CC2 ZINC000367816407 398138133 /nfs/dbraw/zinc/13/81/33/398138133.db2.gz UNMVFCATDXQZKY-SECBINFHSA-N 0 0 236.319 0.282 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCO[C@H]1C ZINC000685953149 538897274 /nfs/dbraw/zinc/89/72/74/538897274.db2.gz GNLKOIVOQLGXMY-NTSWFWBYSA-N 0 0 211.221 0.484 10 0 BCAERN CS(=O)(=O)NC[C@H]1CCCC[C@H]1O ZINC000082995358 349444574 /nfs/dbraw/zinc/44/45/74/349444574.db2.gz IBWTYJLTTZQSIS-HTQZYQBOSA-N 0 0 207.295 0.087 10 0 BCAERN CCC[C@H](C)NC(=O)Cn1cnc(N)c1 ZINC000685964147 538911133 /nfs/dbraw/zinc/91/11/33/538911133.db2.gz BJKXCCCBGJDOIE-QMMMGPOBSA-N 0 0 210.281 0.770 10 0 BCAERN CCc1nc(CN2CC[C@@H](CCO)C2)no1 ZINC000161599818 349484558 /nfs/dbraw/zinc/48/45/58/349484558.db2.gz YFHOVTAJSWWOKW-VIFPVBQESA-N 0 0 225.292 0.836 10 0 BCAERN Cc1cc(N)nn1S(=O)(=O)C1CC1 ZINC000307377020 398144486 /nfs/dbraw/zinc/14/44/86/398144486.db2.gz VTCSCJWRACHIBO-UHFFFAOYSA-N 0 0 201.251 0.114 10 0 BCAERN CCC(CC)(NC(=O)[C@@H](C)COC)C(N)=O ZINC000103433354 168330851 /nfs/dbraw/zinc/33/08/51/168330851.db2.gz KIKQTXGLSKJCFE-QMMMGPOBSA-N 0 0 230.308 0.429 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cccc(N)n2)C1 ZINC000616612252 349508871 /nfs/dbraw/zinc/50/88/71/349508871.db2.gz ORMVDSACKBGZLW-MRVPVSSYSA-N 0 0 241.316 0.413 10 0 BCAERN CC(C)NC(=O)[C@H](C)[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133540 187322840 /nfs/dbraw/zinc/32/28/40/187322840.db2.gz RTBHUILWCRPFLC-IUCAKERBSA-N 0 0 228.292 0.306 10 0 BCAERN CCc1cnc([C@H]2NC(=O)[C@@H](C)N2)s1 ZINC000307386929 398150799 /nfs/dbraw/zinc/15/07/99/398150799.db2.gz BWSUQBZPJPGNTM-IYSWYEEDSA-N 0 0 211.290 0.812 10 0 BCAERN Cc1cc(CNC(=O)c2csc(N)n2)no1 ZINC000055189102 178017261 /nfs/dbraw/zinc/01/72/61/178017261.db2.gz HHEBDGUGWOZUGU-UHFFFAOYSA-N 0 0 238.272 0.952 10 0 BCAERN CCCNC(=O)CNCc1snnc1C ZINC000380083344 398183010 /nfs/dbraw/zinc/18/30/10/398183010.db2.gz LANAFLABTIJSIF-UHFFFAOYSA-N 0 0 228.321 0.462 10 0 BCAERN Cc1cc(CN[C@H]2CCC(=O)N[C@H]2C)no1 ZINC000282542867 178037993 /nfs/dbraw/zinc/03/79/93/178037993.db2.gz ZZBLJBYSBUYBNB-WPRPVWTQSA-N 0 0 223.276 0.740 10 0 BCAERN CN(C(N)N=N)[C@@H]1CCCSCC1 ZINC000575516840 398175581 /nfs/dbraw/zinc/17/55/81/398175581.db2.gz ADHJTJMOKBSPAB-SSDOTTSWSA-N 0 0 202.327 0.602 10 0 BCAERN O=C([C@@H]1C[C@@H]1C1CC1)N1CCO[C@H](CO)C1 ZINC000339940919 398182831 /nfs/dbraw/zinc/18/28/31/398182831.db2.gz AHCBKEWBJQHYDS-HBNTYKKESA-N 0 0 225.288 0.252 10 0 BCAERN Cc1cc(N)ccc1C(=O)NC[C@@H](C)O ZINC000044748345 178105339 /nfs/dbraw/zinc/10/53/39/178105339.db2.gz MSOGSQRJTSOMJI-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cc(N)ccc1C(=O)NC[C@H](C)O ZINC000044748346 178105493 /nfs/dbraw/zinc/10/54/93/178105493.db2.gz MSOGSQRJTSOMJI-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cc(N)ccc1NC(=O)CN1CCOC1=O ZINC000019841066 178105601 /nfs/dbraw/zinc/10/56/01/178105601.db2.gz JBSXTRFQCDOIOP-UHFFFAOYSA-N 0 0 249.270 0.968 10 0 BCAERN Cc1cc(N2C(=O)CCC2=O)ncc1N ZINC000041040814 178111708 /nfs/dbraw/zinc/11/17/08/178111708.db2.gz XXDRGTWVRMINPV-UHFFFAOYSA-N 0 0 205.217 0.626 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CS(=O)(=O)[C@H](C)CN1 ZINC000306466418 398202157 /nfs/dbraw/zinc/20/21/57/398202157.db2.gz FVRRUSVYCRDDDS-LURQLKTLSA-N 0 0 203.307 0.418 10 0 BCAERN C[C@@H](N(C)C(=O)[C@H]1CNC(=O)C1)C1(C)CC1 ZINC000175593499 365562337 /nfs/dbraw/zinc/56/23/37/365562337.db2.gz PXUYULXQBBFEKG-RKDXNWHRSA-N 0 0 224.304 0.770 10 0 BCAERN Cc1cc(NC(=O)CC[NH2+]CCC(=O)[O-])no1 ZINC000035386036 178128392 /nfs/dbraw/zinc/12/83/92/178128392.db2.gz MAJVWEQJTDJDMD-UHFFFAOYSA-N 0 0 241.247 0.376 10 0 BCAERN Cc1cc(NC(=O)Cn2cc(N)cn2)no1 ZINC000035320844 178135271 /nfs/dbraw/zinc/13/52/71/178135271.db2.gz NLYPAFAOJKAZRD-UHFFFAOYSA-N 0 0 221.220 0.400 10 0 BCAERN CC(C)[C@H](O)CNC(=O)N1CCOCC1 ZINC000125502587 187328432 /nfs/dbraw/zinc/32/84/32/187328432.db2.gz WHNRBOALKIBOOM-SECBINFHSA-N 0 0 216.281 0.045 10 0 BCAERN Cc1cc(NC(=O)c2ccc(N)nn2)no1 ZINC000050698245 178149928 /nfs/dbraw/zinc/14/99/28/178149928.db2.gz OMZVEOLQRSKSPX-UHFFFAOYSA-N 0 0 219.204 0.608 10 0 BCAERN Cc1cc(NCC(F)(F)CN)n2ncnc2n1 ZINC000162695608 178157049 /nfs/dbraw/zinc/15/70/49/178157049.db2.gz IYBKQOMAKFPDND-UHFFFAOYSA-N 0 0 242.233 0.439 10 0 BCAERN Cc1cc(NCCC(N)=O)nc(Cl)n1 ZINC000052814386 178157978 /nfs/dbraw/zinc/15/79/78/178157978.db2.gz MRRFCCAMJZDLJX-UHFFFAOYSA-N 0 0 214.656 0.726 10 0 BCAERN Cc1cc(NCCS(N)(=O)=O)ccc1N ZINC000036744660 178161375 /nfs/dbraw/zinc/16/13/75/178161375.db2.gz XPGHZGZYUAVRJP-UHFFFAOYSA-N 0 0 229.305 0.278 10 0 BCAERN Cc1cc(NCCc2ncnn2C)ncn1 ZINC000301578633 178163438 /nfs/dbraw/zinc/16/34/38/178163438.db2.gz RTKKAQNGRYEAEB-UHFFFAOYSA-N 0 0 218.264 0.568 10 0 BCAERN Cc1cc(N[C@@H]2CC(=O)NC2=O)ccc1F ZINC000104928601 178180647 /nfs/dbraw/zinc/18/06/47/178180647.db2.gz PYYWFNJFLJSWOT-SECBINFHSA-N 0 0 222.219 0.961 10 0 BCAERN Cc1cc(N[C@@H]2CCC(=O)NC2)nc(C)n1 ZINC000082516056 178181182 /nfs/dbraw/zinc/18/11/82/178181182.db2.gz FJWCBDMZBMMZEI-SECBINFHSA-N 0 0 220.276 0.784 10 0 BCAERN COc1cccc(Nc2cc(=O)[nH][nH]2)c1 ZINC000238396409 322999087 /nfs/dbraw/zinc/99/90/87/322999087.db2.gz DRELYHXBJJWTCQ-UHFFFAOYSA-N 0 0 205.217 0.941 10 0 BCAERN Nc1cncnc1N1CCC2(C1)OCCO2 ZINC000306640720 361749364 /nfs/dbraw/zinc/74/93/64/361749364.db2.gz KNIHPERCPMZKDQ-UHFFFAOYSA-N 0 0 222.248 0.012 10 0 BCAERN Nc1nnc(S[C@H]2COC(=O)O2)s1 ZINC000306641296 361750391 /nfs/dbraw/zinc/75/03/91/361750391.db2.gz QIGJEMLNXAXSLI-REOHCLBHSA-N 0 0 219.247 0.705 10 0 BCAERN Cc1cc(OC(=O)N(C)C)cc(=O)n1C ZINC000000068736 178206278 /nfs/dbraw/zinc/20/62/78/178206278.db2.gz JPEXYTKLVGMQRK-UHFFFAOYSA-N 0 0 210.233 0.754 10 0 BCAERN Cc1cc(OC(=O)N(C)C)nc(N(C)C)n1 ZINC000103198072 178207271 /nfs/dbraw/zinc/20/72/71/178207271.db2.gz CIANCMXBOHYMSA-UHFFFAOYSA-N 0 0 224.264 0.911 10 0 BCAERN Cc1cc(S(N)(=O)=O)ncc1OC1CC1 ZINC000095721482 178217090 /nfs/dbraw/zinc/21/70/90/178217090.db2.gz QYPHZLSEQLCKGA-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN C[NH+](C)C(C)(C)C1=N[C@@H](C(=O)[O-])CS1 ZINC000306643103 361779386 /nfs/dbraw/zinc/77/93/86/361779386.db2.gz VVJRFJJIKPNJKI-ZCFIWIBFSA-N 0 0 216.306 0.925 10 0 BCAERN Cc1ncsc1CN1C(=O)C=CC1=O ZINC000070837142 361780134 /nfs/dbraw/zinc/78/01/34/361780134.db2.gz YGOMOJVUULVGEF-UHFFFAOYSA-N 0 0 208.242 0.877 10 0 BCAERN CCOC(=O)c1cnc(S(C)(=O)=O)nc1C ZINC000139357990 361782322 /nfs/dbraw/zinc/78/23/22/361782322.db2.gz ITBRKVUJMUAKAQ-UHFFFAOYSA-N 0 0 244.272 0.365 10 0 BCAERN Cc1cc([C@H](C)N[C@H]2CCCNC2=O)no1 ZINC000309372141 178257872 /nfs/dbraw/zinc/25/78/72/178257872.db2.gz CCYDCKVLAVTKBC-IUCAKERBSA-N 0 0 223.276 0.912 10 0 BCAERN Cc1cc2c(ncnc2Cl)n1C[C@@H](O)CO ZINC000098180805 178278875 /nfs/dbraw/zinc/27/88/75/178278875.db2.gz RIGNQPCCKHQOGT-SSDOTTSWSA-N 0 0 241.678 0.746 10 0 BCAERN C[C@H](Nc1ncc(N)cc1Cl)C(N)=O ZINC000235536494 343994936 /nfs/dbraw/zinc/99/49/36/343994936.db2.gz QWLYACMOYBTFPR-BYPYZUCNSA-N 0 0 214.656 0.603 10 0 BCAERN C[C@H](NC[C@H]1CN(C)CCO1)c1ncc[nH]1 ZINC000286279359 538944001 /nfs/dbraw/zinc/94/40/01/538944001.db2.gz VQRYKWKLBLVWKL-UWVGGRQHSA-N 0 0 224.308 0.391 10 0 BCAERN CCC(CC)N(C)C(=O)Cn1cnc(N)n1 ZINC000038038767 168367435 /nfs/dbraw/zinc/36/74/35/168367435.db2.gz ITQBNMJLSVEUQS-UHFFFAOYSA-N 0 0 225.296 0.507 10 0 BCAERN Cc1ccc(-n2ccc(=O)[nH]c2=O)cc1 ZINC000035837358 178346064 /nfs/dbraw/zinc/34/60/64/178346064.db2.gz MFGXLUGZSQHKSG-UHFFFAOYSA-N 0 0 202.213 0.834 10 0 BCAERN Cc1ccc(-n2cc(C)c(=O)[nH]c2=O)o1 ZINC000059042287 178346574 /nfs/dbraw/zinc/34/65/74/178346574.db2.gz FKZHDGBLYYXNHO-UHFFFAOYSA-N 0 0 206.201 0.736 10 0 BCAERN Cc1ccc(-n2cnc(C(N)=O)c2N)cc1 ZINC000075626386 178346788 /nfs/dbraw/zinc/34/67/88/178346788.db2.gz YANVWSSOGLDQIR-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN Cc1ccc(/C=c2/sc3n(c2=O)CCN=3)cc1 ZINC000035042240 178359368 /nfs/dbraw/zinc/35/93/68/178359368.db2.gz CKRCPIRIKCZFPZ-DHZHZOJOSA-N 0 0 244.319 0.680 10 0 BCAERN Cc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1O ZINC000174930948 538948924 /nfs/dbraw/zinc/94/89/24/538948924.db2.gz XBWLEAVAEVSNTF-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN CCN(C(=O)N1CC(NC(C)=O)C1)C(C)C ZINC000188545626 346820611 /nfs/dbraw/zinc/82/06/11/346820611.db2.gz PSOOSLJDXDVGME-UHFFFAOYSA-N 0 0 227.308 0.657 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])C[C@@H](C)N(C)C1 ZINC000127185038 343998716 /nfs/dbraw/zinc/99/87/16/343998716.db2.gz IXNURTQTOXHQDK-PSASIEDQSA-N 0 0 200.282 0.532 10 0 BCAERN Cc1ccc(C(=O)CNS(C)(=O)=O)cc1 ZINC000049820822 178373027 /nfs/dbraw/zinc/37/30/27/178373027.db2.gz CNSFLZBZIBNOBY-UHFFFAOYSA-N 0 0 227.285 0.727 10 0 BCAERN CC[C@H]1CN(C(=O)[C@@H](C)COC)CCO1 ZINC000171526458 346827262 /nfs/dbraw/zinc/82/72/62/346827262.db2.gz VZGHLPKCTKYXLV-UWVGGRQHSA-N 0 0 215.293 0.906 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@H](CO)C2)o1 ZINC000088093273 178393611 /nfs/dbraw/zinc/39/36/11/178393611.db2.gz IANUCFJDLUGZHH-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN CS(=O)(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000178917781 538954220 /nfs/dbraw/zinc/95/42/20/538954220.db2.gz POMOKOJEIPKXMD-HTQZYQBOSA-N 0 0 207.295 0.087 10 0 BCAERN C[C@H]1CC[C@H](C)N1Cc1nc(CN)no1 ZINC000381748146 398270773 /nfs/dbraw/zinc/27/07/73/398270773.db2.gz QKMLCGAVTWGKKJ-YUMQZZPRSA-N 0 0 210.281 0.901 10 0 BCAERN Cc1nn2c(c1C)NC(=O)C1(CC1)C2=O ZINC000711937598 538955034 /nfs/dbraw/zinc/95/50/34/538955034.db2.gz GKDGPQSFUFMQJI-UHFFFAOYSA-N 0 0 205.217 0.872 10 0 BCAERN COC(=O)Cc1nccc2c1cnn2C ZINC000259778585 349587807 /nfs/dbraw/zinc/58/78/07/349587807.db2.gz MNHSUSCDJATKLZ-UHFFFAOYSA-N 0 0 205.217 0.684 10 0 BCAERN CCC(CC)NC(=O)CN1CCC[C@H]1C(=O)[O-] ZINC000049286423 168377607 /nfs/dbraw/zinc/37/76/07/168377607.db2.gz RPTADDXZYYIAPJ-JTQLQIEISA-N 0 0 242.319 0.840 10 0 BCAERN Nc1cnn(CC(=O)NCC(F)(F)F)c1 ZINC000035321075 538956838 /nfs/dbraw/zinc/95/68/38/538956838.db2.gz ZWFPXLSLENLQCE-UHFFFAOYSA-N 0 0 222.170 0.144 10 0 BCAERN C[C@H](NC(=O)Cc1ccn(C)n1)[C@H]1CCCO1 ZINC000181005053 538959733 /nfs/dbraw/zinc/95/97/33/538959733.db2.gz WVVOUIGKIZUTJU-GXSJLCMTSA-N 0 0 237.303 0.646 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cscn1 ZINC000189099074 346858140 /nfs/dbraw/zinc/85/81/40/346858140.db2.gz ZZVOYXGDPCXTMA-MRVPVSSYSA-N 0 0 225.317 0.854 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CC[C@H](CCO)C2)CO1 ZINC000162229477 349605322 /nfs/dbraw/zinc/60/53/22/349605322.db2.gz TTXGITCTMIDDEF-MXWKQRLJSA-N 0 0 227.304 0.642 10 0 BCAERN COc1ccc(COc2cn[nH]c(=O)c2)nc1 ZINC000215896016 342691266 /nfs/dbraw/zinc/69/12/66/342691266.db2.gz QZUAOPCJRXJCFM-UHFFFAOYSA-N 0 0 233.227 0.753 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)[NH2+][C@@H](C)C(=O)NC ZINC000042563011 168380840 /nfs/dbraw/zinc/38/08/40/168380840.db2.gz ZZLTYLXDLMQLHE-DTWKUNHWSA-N 0 0 243.351 0.404 10 0 BCAERN CO[C@@H]1CN[C@H](C(=O)OC(C)(C)C)C1 ZINC000037729919 538963801 /nfs/dbraw/zinc/96/38/01/538963801.db2.gz PGFHBPAUWNEKSM-YUMQZZPRSA-N 0 0 201.266 0.705 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000216573551 342702522 /nfs/dbraw/zinc/70/25/22/342702522.db2.gz XFSMWRMIKRFZEF-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN CC(=O)N[C@H](COC(C)=O)[C@@H](C)OC(C)=O ZINC000001594629 342704722 /nfs/dbraw/zinc/70/47/22/342704722.db2.gz YADOXUWHQQGDPR-LHLIQPBNSA-N 0 0 231.248 0.006 10 0 BCAERN NC(=O)c1csc(NCC[C@@H]2CCCO2)n1 ZINC000381846337 398277014 /nfs/dbraw/zinc/27/70/14/398277014.db2.gz RPKBNYMAHFGJQQ-ZETCQYMHSA-N 0 0 241.316 0.645 10 0 BCAERN Cc1ccc(S(=O)(=O)N2CCNC2=O)cc1 ZINC000165879660 361845564 /nfs/dbraw/zinc/84/55/64/361845564.db2.gz YKKZWMDZPIXQIU-UHFFFAOYSA-N 0 0 240.284 0.709 10 0 BCAERN CC(C)(C)c1cc[n+](-c2c([O-])c(=O)c2=O)cc1 ZINC000002144083 342716120 /nfs/dbraw/zinc/71/61/20/342716120.db2.gz SWUINJJRYHJCOV-UHFFFAOYSA-O 0 0 232.259 0.562 10 0 BCAERN COCc1nc(CN[C@@H](C)[C@@H]2CCCO2)no1 ZINC000183131289 538966081 /nfs/dbraw/zinc/96/60/81/538966081.db2.gz IEHZAEZIKRLBLD-IUCAKERBSA-N 0 0 241.291 0.873 10 0 BCAERN CC(C)[C@H]1CN(C(N)=S)CCCO1 ZINC000306652370 361863500 /nfs/dbraw/zinc/86/35/00/361863500.db2.gz GHOCFBHPMGGAEP-MRVPVSSYSA-N 0 0 202.323 0.977 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCSC[C@H](C)C1 ZINC000306656172 361863524 /nfs/dbraw/zinc/86/35/24/361863524.db2.gz IYYSZUJTOOJJGN-SFYZADRCSA-N 0 0 202.323 0.545 10 0 BCAERN CCSc1nnc(C(C)(C)C)c(=O)n1N ZINC000002530783 342722958 /nfs/dbraw/zinc/72/29/58/342722958.db2.gz ADZSGNDOZREKJK-UHFFFAOYSA-N 0 0 228.321 0.762 10 0 BCAERN CC1(C)C[C@H]([NH3+])[C@H](C(=O)[O-])C(C)(C)N1O ZINC000002528469 342722977 /nfs/dbraw/zinc/72/29/77/342722977.db2.gz BCNGQKYGMSUIHK-NKWVEPMBSA-N 0 0 216.281 0.667 10 0 BCAERN [NH3+][C@H](COc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002539031 342723366 /nfs/dbraw/zinc/72/33/66/342723366.db2.gz KGLVITHJSQIMPC-MRVPVSSYSA-N 0 0 220.228 0.959 10 0 BCAERN COC(=O)c1nc(Cl)c(=S)[nH]c1N ZINC000002577950 342725317 /nfs/dbraw/zinc/72/53/17/342725317.db2.gz VYNNDHCOWCZSFJ-UHFFFAOYSA-N 0 0 219.653 0.788 10 0 BCAERN COC[C@H]1O[C@H](F)[C@H](OC)[C@@H](OC)[C@@H]1OC ZINC000144328355 342729822 /nfs/dbraw/zinc/72/98/22/342729822.db2.gz YKDWHNKMGXNRMN-SPFKKGSWSA-N 0 0 238.255 0.372 10 0 BCAERN COC[C@H](C)C(=O)NCCCn1ccnn1 ZINC000182939716 538965066 /nfs/dbraw/zinc/96/50/66/538965066.db2.gz SKNZPNYKOUBPEB-VIFPVBQESA-N 0 0 226.280 0.067 10 0 BCAERN COC1(C)CN(C(=O)N[C@@H]2CCO[C@H]2C)C1 ZINC000334418914 536577350 /nfs/dbraw/zinc/57/73/50/536577350.db2.gz PWDFLPCDTGNZCR-DTWKUNHWSA-N 0 0 228.292 0.594 10 0 BCAERN CCCCOC[C@H](O)CNCc1noc(C)n1 ZINC000231803757 342739641 /nfs/dbraw/zinc/73/96/41/342739641.db2.gz MVWCGMSMTIBOJM-SNVBAGLBSA-N 0 0 243.307 0.645 10 0 BCAERN COCc1nc(CN[C@H](C)[C@@H]2CCCO2)no1 ZINC000183131309 538965981 /nfs/dbraw/zinc/96/59/81/538965981.db2.gz IEHZAEZIKRLBLD-BDAKNGLRSA-N 0 0 241.291 0.873 10 0 BCAERN O=C([O-])c1ccc(NC2=[NH+]CCN2)cc1 ZINC000005161833 342759202 /nfs/dbraw/zinc/75/92/02/342759202.db2.gz OBROJPONABYYMT-UHFFFAOYSA-N 0 0 205.217 0.756 10 0 BCAERN C[C@@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)C1CC1 ZINC000070910357 361876243 /nfs/dbraw/zinc/87/62/43/361876243.db2.gz XTXKHIOBXYLVDY-OCAPTIKFSA-N 0 0 218.322 0.161 10 0 BCAERN COCNC(=O)c1ccc(C(=O)OC)cn1 ZINC000145392838 342761200 /nfs/dbraw/zinc/76/12/00/342761200.db2.gz MOTHSLUIXPESBN-UHFFFAOYSA-N 0 0 224.216 0.202 10 0 BCAERN NC(=S)c1cnn(-c2cccnc2)c1 ZINC000145910029 342763003 /nfs/dbraw/zinc/76/30/03/342763003.db2.gz VKOUGPMUOHPQER-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN Nc1cnn(CCn2ccsc2=O)c1 ZINC000070914239 361879443 /nfs/dbraw/zinc/87/94/43/361879443.db2.gz RQAHKDLAMARNAH-UHFFFAOYSA-N 0 0 210.262 0.389 10 0 BCAERN CCCCC1(CC)C(=O)NC(=O)NC1=O ZINC000005514900 342765168 /nfs/dbraw/zinc/76/51/68/342765168.db2.gz STDBAQMTJLUMFW-UHFFFAOYSA-N 0 0 212.249 0.939 10 0 world BCAERN NC(=O)C1(NC(=O)c2cccc(N)c2)CC1 ZINC000147502956 342776945 /nfs/dbraw/zinc/77/69/45/342776945.db2.gz TVPTZAJKVALZQO-UHFFFAOYSA-N 0 0 219.244 0.017 10 0 BCAERN CNC(=O)CC(=O)N[C@H](C)c1ccc(C)o1 ZINC000185728148 538970794 /nfs/dbraw/zinc/97/07/94/538970794.db2.gz PEKSRDHYYBQKMA-MRVPVSSYSA-N 0 0 224.260 0.901 10 0 BCAERN [NH3+][C@H](Cc1ccc(OCCF)cc1)C(=O)[O-] ZINC000006535765 342779044 /nfs/dbraw/zinc/77/90/44/342779044.db2.gz QZZYPHBVOQMBAT-SNVBAGLBSA-N 0 0 227.235 0.989 10 0 BCAERN NC(=O)C1CCN(c2[nH]nc3cnccc32)CC1 ZINC000148579642 342791679 /nfs/dbraw/zinc/79/16/79/342791679.db2.gz UKQUPHJIOOPSLK-UHFFFAOYSA-N 0 0 245.286 0.660 10 0 BCAERN COC[C@@H](O)C[C@H]1O[C@H](O)C[C@@H](OC)C1(C)C ZINC000148613753 342792033 /nfs/dbraw/zinc/79/20/33/342792033.db2.gz OFBNBCTXLHTUIS-ZDCRXTMVSA-N 0 0 248.319 0.532 10 0 BCAERN O=C(CO)CC(=O)NCc1ccccc1 ZINC000148705463 342792227 /nfs/dbraw/zinc/79/22/27/342792227.db2.gz HNZOSCWGPBSJKP-UHFFFAOYSA-N 0 0 207.229 0.254 10 0 BCAERN C[S@](=O)CS(=O)(=O)c1ccccc1 ZINC000149352010 342793020 /nfs/dbraw/zinc/79/30/20/342793020.db2.gz JBWWJRKTROMQHF-GFCCVEGCSA-N 0 0 218.299 0.796 10 0 BCAERN CNC(=O)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C ZINC000197122954 342794474 /nfs/dbraw/zinc/79/44/74/342794474.db2.gz VJOZKSBEGGZDJE-HTQZYQBOSA-N 0 0 244.291 0.103 10 0 BCAERN O=C1CCCN1CCCNc1csc(=O)[nH]1 ZINC000149965915 342794925 /nfs/dbraw/zinc/79/49/25/342794925.db2.gz ZVDJDOMXKBJIAX-UHFFFAOYSA-N 0 0 241.316 0.854 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@@H](C)[C@@H]2CCCO2)C1 ZINC000188193256 538977611 /nfs/dbraw/zinc/97/76/11/538977611.db2.gz XNGZQVXZZFRMRJ-KWQFWETISA-N 0 0 240.303 0.148 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@H](C)[C@H]2CCCO2)C1 ZINC000188193327 538977828 /nfs/dbraw/zinc/97/78/28/538977828.db2.gz XNGZQVXZZFRMRJ-LDYMZIIASA-N 0 0 240.303 0.148 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]1(C)[C@@H]1CCCO1 ZINC000379546354 538978404 /nfs/dbraw/zinc/97/84/04/538978404.db2.gz WZPGJHJFWZPWCV-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CSc1nc(N)nc([C@H]2CCOC2)n1 ZINC000126999988 342810890 /nfs/dbraw/zinc/81/08/90/342810890.db2.gz XBFNGDPGNDJAEI-YFKPBYRVSA-N 0 0 212.278 0.680 10 0 BCAERN CCCNc1snc(N)c1C(N)=O ZINC000233203456 342811432 /nfs/dbraw/zinc/81/14/32/342811432.db2.gz CTNGYWTTXZOARS-UHFFFAOYSA-N 0 0 200.267 0.646 10 0 BCAERN Cc1cnc(N[C@H]2CCOC[C@@H]2O)nc1 ZINC000624685511 342816082 /nfs/dbraw/zinc/81/60/82/342816082.db2.gz JPUYPWGPJFLAJO-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncnc2[nH]ccc21 ZINC000624687392 342816167 /nfs/dbraw/zinc/81/61/67/342816167.db2.gz QFOSZQCMMKLBQT-BDAKNGLRSA-N 0 0 234.259 0.520 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1nccc2nccnc21 ZINC000624687046 342816170 /nfs/dbraw/zinc/81/61/70/342816170.db2.gz TUHQHJJDJKJJDV-WCBMZHEXSA-N 0 0 246.270 0.587 10 0 BCAERN CCc1ncnc(N[C@H]2CCOC[C@H]2O)c1F ZINC000624688160 342817536 /nfs/dbraw/zinc/81/75/36/342817536.db2.gz UADNVLGDVOKPLA-DTWKUNHWSA-N 0 0 241.266 0.740 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ccc(F)cn1 ZINC000624688278 342818396 /nfs/dbraw/zinc/81/83/96/342818396.db2.gz YMYXSRZNHNDLEP-DTWKUNHWSA-N 0 0 212.224 0.782 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@@H]2O)ncn1 ZINC000624680831 342818698 /nfs/dbraw/zinc/81/86/98/342818698.db2.gz DEMZDTLCJMAZDT-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncnc2c1CCCC2 ZINC000624682080 342818952 /nfs/dbraw/zinc/81/89/52/342818952.db2.gz GVWWMCISOJVMFQ-NWDGAFQWSA-N 0 0 249.314 0.917 10 0 BCAERN Cc1nccc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624683306 342819210 /nfs/dbraw/zinc/81/92/10/342819210.db2.gz IYZSCNRESCQGHC-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN Cc1ncsc1/C=C1/CC(=O)NC1=O ZINC000216659468 342834848 /nfs/dbraw/zinc/83/48/48/342834848.db2.gz MPQBAELUTBPLOW-KXFIGUGUSA-N 0 0 208.242 0.881 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N1CCOCC1 ZINC000190278318 538988469 /nfs/dbraw/zinc/98/84/69/538988469.db2.gz CAHAJCHBFRTNDC-ZJUUUORDSA-N 0 0 213.277 0.660 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCC(=O)N(C)C ZINC000191245757 538991898 /nfs/dbraw/zinc/99/18/98/538991898.db2.gz KVRIMYSOXCZQQS-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN O=C(Cn1ccnc1)N[C@H]1CCCC[C@H]1CO ZINC000379916530 538981465 /nfs/dbraw/zinc/98/14/65/538981465.db2.gz OMQBCUHFNACRQQ-QWRGUYRKSA-N 0 0 237.303 0.550 10 0 BCAERN C[C@@]1(n2cnnc2Cl)CCS(=O)(=O)C1 ZINC000071056938 361940370 /nfs/dbraw/zinc/94/03/70/361940370.db2.gz MTKFDGPKADDSQH-SSDOTTSWSA-N 0 0 235.696 0.465 10 0 BCAERN COCCc1nc(CN[C@H](C)COC)no1 ZINC000381595049 539004635 /nfs/dbraw/zinc/00/46/35/539004635.db2.gz JGRXDHPOOYEOJO-MRVPVSSYSA-N 0 0 229.280 0.383 10 0 BCAERN COc1ccc2c(c1)[C@@H](S(N)(=O)=O)CCO2 ZINC000050349646 539010755 /nfs/dbraw/zinc/01/07/55/539010755.db2.gz MWIDOYGWWWFJGB-JTQLQIEISA-N 0 0 243.284 0.807 10 0 BCAERN NN[C@@H](C1CC1)[C@@H]1CCCCS1(=O)=O ZINC000097747943 342835872 /nfs/dbraw/zinc/83/58/72/342835872.db2.gz VWCYGGWAIWPPRK-IUCAKERBSA-N 0 0 218.322 0.196 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000634464334 361983973 /nfs/dbraw/zinc/98/39/73/361983973.db2.gz HYSMPTDIHLJQET-LNFKQOIKSA-N 0 0 227.304 0.689 10 0 BCAERN CCNS(=O)(=O)C1(CCOC)CC1 ZINC000725269836 539027141 /nfs/dbraw/zinc/02/71/41/539027141.db2.gz ZWUIRCHDMSWXEO-UHFFFAOYSA-N 0 0 207.295 0.495 10 0 BCAERN COC(=O)[C@@H](N)[C@H](C)n1cc(Cl)c(C)n1 ZINC000710773612 539028132 /nfs/dbraw/zinc/02/81/32/539028132.db2.gz PYHVFSHCFPNAJI-XPUUQOCRSA-N 0 0 231.683 0.906 10 0 BCAERN CC(C)c1nccn1[C@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000710719139 539028188 /nfs/dbraw/zinc/02/81/88/539028188.db2.gz OCOAETIZSXUMNT-HTQZYQBOSA-N 0 0 211.265 0.979 10 0 BCAERN CCC(=O)N[C@@H](CO)[C@H](O)c1ccc(N)cc1 ZINC000066142201 539028229 /nfs/dbraw/zinc/02/82/29/539028229.db2.gz XOGVPDDNCOIVNA-CMPLNLGQSA-N 0 0 238.287 0.189 10 0 BCAERN CC[N@H+](CC[C@@H](N)C(=O)[O-])CC(C)C ZINC000062445193 539016622 /nfs/dbraw/zinc/01/66/22/539016622.db2.gz AJJSNYASQBGUKP-SECBINFHSA-N 0 0 202.298 0.766 10 0 BCAERN CCCCOC[C@H](O)CN1CC(OC)C1 ZINC000308791687 342841373 /nfs/dbraw/zinc/84/13/73/342841373.db2.gz HNYOGZIIVISCPB-SNVBAGLBSA-N 0 0 217.309 0.495 10 0 BCAERN OCC[C@@H]1CCN(Cc2cnns2)C1 ZINC000308564775 342855183 /nfs/dbraw/zinc/85/51/83/342855183.db2.gz HCXNHUOONQBMNI-QMMMGPOBSA-N 0 0 213.306 0.742 10 0 BCAERN COC(=O)[C@@H](NO)c1ccc(O)c(F)c1 ZINC000308974690 342879128 /nfs/dbraw/zinc/87/91/28/342879128.db2.gz QKJAXMGMLPCWIM-QMMMGPOBSA-N 0 0 215.180 0.724 10 0 BCAERN COC(=O)CSc1ncc2cnccn21 ZINC000013281705 342865210 /nfs/dbraw/zinc/86/52/10/342865210.db2.gz NXMWNQGEFMOXJD-UHFFFAOYSA-N 0 0 223.257 0.994 10 0 BCAERN CCn1ncnc1C[C@@H]1CSCC1=O ZINC000134556373 342865854 /nfs/dbraw/zinc/86/58/54/342865854.db2.gz IBXCHSGWSVJGLV-SSDOTTSWSA-N 0 0 211.290 0.773 10 0 BCAERN COC(=O)/C=C\N1CCC[C@@]12CCOC2 ZINC000308980991 342878679 /nfs/dbraw/zinc/87/86/79/342878679.db2.gz KHQAZRRMVFNXCJ-UFVHFEBBSA-N 0 0 211.261 0.928 10 0 BCAERN COC(=O)C[C@H](NO)c1cccc(O)c1 ZINC000308765475 342870056 /nfs/dbraw/zinc/87/00/56/342870056.db2.gz ZPRRDHVSVAFVKI-VIFPVBQESA-N 0 0 211.217 0.975 10 0 BCAERN C[C@@H](NC(=O)NCc1ccccc1)C(N)=O ZINC000219446452 342870471 /nfs/dbraw/zinc/87/04/71/342870471.db2.gz KLLSJGAQUAHQMW-MRVPVSSYSA-N 0 0 221.260 0.360 10 0 BCAERN O=C(CNc1ncns1)N1CCCC1 ZINC000134583371 342870519 /nfs/dbraw/zinc/87/05/19/342870519.db2.gz UCOAXWAAEKIMHM-UHFFFAOYSA-N 0 0 212.278 0.572 10 0 BCAERN C[C@H]1OCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000134593351 342871475 /nfs/dbraw/zinc/87/14/75/342871475.db2.gz YBMAUOQWSDBVJX-RFZPGFLSSA-N 0 0 201.251 0.210 10 0 BCAERN Cc1cnc(S[C@@H]2COC[C@H]2O)[nH]c1=O ZINC000308792875 342871621 /nfs/dbraw/zinc/87/16/21/342871621.db2.gz BMSOAKRFRGXLIK-RNFRBKRXSA-N 0 0 228.273 0.342 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1nc(N)ns1 ZINC000134603199 342872707 /nfs/dbraw/zinc/87/27/07/342872707.db2.gz LMGNQPCQIMSMAM-UHNVWZDZSA-N 0 0 200.267 0.710 10 0 BCAERN Cc1ccc(C(N)=O)c(-n2cccn2)n1 ZINC000104287303 178456820 /nfs/dbraw/zinc/45/68/20/178456820.db2.gz UPNAZSGDZHWAOB-UHFFFAOYSA-N 0 0 202.217 0.675 10 0 BCAERN CCCC(=O)NC[C@H]1CN(CC)CCO1 ZINC000134691796 342877534 /nfs/dbraw/zinc/87/75/34/342877534.db2.gz VRIOCCZAPDOUQI-JTQLQIEISA-N 0 0 214.309 0.623 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2Cc3c[nH]nc3C2)O1 ZINC000311645317 342877856 /nfs/dbraw/zinc/87/78/56/342877856.db2.gz AUCKBFQYBOBMGB-GMSGAONNSA-N 0 0 221.260 0.819 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@@]1(C)CCC[NH2+]1 ZINC000134506129 342859608 /nfs/dbraw/zinc/85/96/08/342859608.db2.gz HEZINFVAFXKKCO-SNVBAGLBSA-N 0 0 200.282 0.975 10 0 BCAERN CCN1CCO[C@H](CNc2cc(C)ncn2)C1 ZINC000134510056 342859870 /nfs/dbraw/zinc/85/98/70/342859870.db2.gz HWDMQBVGGWUSMH-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN CN(C)Cc1noc([C@@H]2CSCC2=O)n1 ZINC000134765252 342883598 /nfs/dbraw/zinc/88/35/98/342883598.db2.gz VRFXIALNBZHLMO-ZCFIWIBFSA-N 0 0 227.289 0.531 10 0 BCAERN OC[C@@H]1CN(c2nc(Cl)cs2)CCO1 ZINC000165221864 342886323 /nfs/dbraw/zinc/88/63/23/342886323.db2.gz AQMRYAUSNIRKMN-LURJTMIESA-N 0 0 234.708 0.994 10 0 BCAERN CC(C)[C@@H](O)C[N@H+](CC(=O)[O-])C(C)C ZINC000300849929 259328001 /nfs/dbraw/zinc/32/80/01/259328001.db2.gz HAARQLWIRWTZRJ-VIFPVBQESA-N 0 0 203.282 0.798 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N(S(N)(=O)=O)C1 ZINC000173360319 346870356 /nfs/dbraw/zinc/87/03/56/346870356.db2.gz HPTHKQPDTUAPJO-HTQZYQBOSA-N 0 0 206.311 0.700 10 0 BCAERN CC[C@H](SC)C(=O)N[C@@H]1C[C@H]1CO ZINC000308466631 346874715 /nfs/dbraw/zinc/87/47/15/346874715.db2.gz JHFMOUVGDXCYEK-RNJXMRFFSA-N 0 0 203.307 0.625 10 0 BCAERN CC(=O)OC[C@H]1OCO[C@H]1[C@@H]1OCO[C@@H]1C ZINC000017158627 342921349 /nfs/dbraw/zinc/92/13/49/342921349.db2.gz KAYVKWGNYSHXQI-PEBGCTIMSA-N 0 0 232.232 0.052 10 0 BCAERN CN=C1NC(=O)[C@@](C)(c2nccs2)N1 ZINC000133479867 398325451 /nfs/dbraw/zinc/32/54/51/398325451.db2.gz XIJDOHFZQHBZNS-QMMMGPOBSA-N 0 0 210.262 0.064 10 0 BCAERN CC(=O)[C@H](C)S(=O)(=O)[C@H]1CCO[C@@H]1C ZINC000235615859 344012320 /nfs/dbraw/zinc/01/23/20/344012320.db2.gz GFZLXXIXTOHZRN-VGMNWLOBSA-N 0 0 220.290 0.556 10 0 BCAERN C[C@H]1C[C@H](O)CN(CC(=O)c2cccn2C)C1 ZINC000334879184 398339408 /nfs/dbraw/zinc/33/94/08/398339408.db2.gz AHEPIEJYPSQFSU-QWRGUYRKSA-N 0 0 236.315 0.911 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCO[C@@H](O)C1 ZINC000034522358 346892611 /nfs/dbraw/zinc/89/26/11/346892611.db2.gz NGVMBDRNBGESPW-SNVBAGLBSA-N 0 0 243.284 0.026 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)C[C@H](C)C(=O)[O-] ZINC000300300225 398344807 /nfs/dbraw/zinc/34/48/07/398344807.db2.gz SNHIZOWDZNJLKD-WDEREUQCSA-N 0 0 247.335 0.817 10 0 BCAERN O=C(C[C@H]1CCCO1)N1CC[C@@H](CCO)C1 ZINC000162406359 349694307 /nfs/dbraw/zinc/69/43/07/349694307.db2.gz JIUFGQHLUITFTO-WDEREUQCSA-N 0 0 227.304 0.786 10 0 BCAERN CC(=O)c1cnc(CS(N)(=O)=O)s1 ZINC000127193997 344019296 /nfs/dbraw/zinc/01/92/96/344019296.db2.gz GCOUEASVHWJMKE-UHFFFAOYSA-N 0 0 220.275 0.134 10 0 BCAERN O=C1S[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000034157727 187207686 /nfs/dbraw/zinc/20/76/86/187207686.db2.gz FURHBISIBFJIEO-QWWZWVQMSA-N 0 0 210.301 0.752 10 0 BCAERN COC(=O)CNCc1ccc(OC)c(OC)c1 ZINC000019885172 342961642 /nfs/dbraw/zinc/96/16/42/342961642.db2.gz GVTMGUFKMOIQRU-UHFFFAOYSA-N 0 0 239.271 0.966 10 0 BCAERN CC[C@@H](C)N(CC)C(=O)[C@H]1CNC(=O)C1 ZINC000134915398 342991166 /nfs/dbraw/zinc/99/11/66/342991166.db2.gz KYWIMRYEPMPUFG-RKDXNWHRSA-N 0 0 212.293 0.770 10 0 BCAERN CC[C@@H](C)N(CC)C(=O)[C@@H]1CNC(=O)C1 ZINC000134915442 342991424 /nfs/dbraw/zinc/99/14/24/342991424.db2.gz KYWIMRYEPMPUFG-BDAKNGLRSA-N 0 0 212.293 0.770 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1[NH2+]CCCC1(C)C ZINC000235496562 343040041 /nfs/dbraw/zinc/04/00/41/343040041.db2.gz QEEPXAHHSHYADQ-IUCAKERBSA-N 0 0 242.319 0.696 10 0 BCAERN CN(C)c1ccc(C(=O)OC[C@H](O)CO)cc1 ZINC000118134350 343042445 /nfs/dbraw/zinc/04/24/45/343042445.db2.gz MWWUYNZIWPQPBB-LLVKDONJSA-N 0 0 239.271 0.263 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H]1O ZINC000021997086 343032767 /nfs/dbraw/zinc/03/27/67/343032767.db2.gz LHNLDAFOFNSNNF-RQJHMYQMSA-N 0 0 203.238 0.618 10 0 BCAERN C[C@H](c1cc(N)n(C)n1)S(C)(=O)=O ZINC000167746036 346922312 /nfs/dbraw/zinc/92/23/12/346922312.db2.gz SLGXARVTRJJDTH-RXMQYKEDSA-N 0 0 203.267 0.108 10 0 BCAERN NC1=NC(=O)[C@@]2(CCN(Cc3ccccc3)C2)O1 ZINC000228588719 362006697 /nfs/dbraw/zinc/00/66/97/362006697.db2.gz LFCMNXYVVQPILQ-ZDUSSCGKSA-N 0 0 245.282 0.503 10 0 BCAERN C[NH+](C)CCn1nnc2c1C[C@@H](C(=O)[O-])CC2 ZINC000584879916 343080222 /nfs/dbraw/zinc/08/02/22/343080222.db2.gz ASOFOMHEEPOSDC-QMMMGPOBSA-N 0 0 238.291 0.029 10 0 BCAERN [NH3+]Cc1ccc([C@H]2CNC(=O)[C@H](C(=O)[O-])C2)cc1 ZINC000584880644 343081251 /nfs/dbraw/zinc/08/12/51/343081251.db2.gz AAXMGPWQGYMLLC-GHMZBOCLSA-N 0 0 248.282 0.450 10 0 BCAERN C[NH2+]C[C@H](O)CC1(C(=O)[O-])CCCCC1 ZINC000584881633 343082794 /nfs/dbraw/zinc/08/27/94/343082794.db2.gz YKAWJDIWMTVBEA-SECBINFHSA-N 0 0 215.293 0.992 10 0 BCAERN C[NH2+]C[C@@H](O)CC1(C(=O)[O-])CCCCC1 ZINC000584881634 343082860 /nfs/dbraw/zinc/08/28/60/343082860.db2.gz YKAWJDIWMTVBEA-VIFPVBQESA-N 0 0 215.293 0.992 10 0 BCAERN Cn1ccn2c1ncc(Br)c2=O ZINC000584883530 343086633 /nfs/dbraw/zinc/08/66/33/343086633.db2.gz ROXJCJNWNVTCNN-UHFFFAOYSA-N 0 0 228.049 0.796 10 0 BCAERN CC(C)(C)C(=O)N[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883772 343086848 /nfs/dbraw/zinc/08/68/48/343086848.db2.gz HQWXPUNTJKSAGC-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CCOC(=O)[C@@]1(C)N[C@H](C)Cc2nc[nH]c21 ZINC000584883899 343087399 /nfs/dbraw/zinc/08/73/99/343087399.db2.gz WFSJCZXHZXGWCO-HQJQHLMTSA-N 0 0 223.276 0.722 10 0 BCAERN CS(=O)(=O)c1ccc(N[C@@H]2C[C@H]2CO)cc1 ZINC000309904651 343091200 /nfs/dbraw/zinc/09/12/00/343091200.db2.gz JQHMBCXZAZPEIY-GZMMTYOYSA-N 0 0 241.312 0.883 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]([NH3+])C[C@H](C(=O)[O-])C1 ZINC000076688352 343074511 /nfs/dbraw/zinc/07/45/11/343074511.db2.gz COUSEPKMLOODLP-JGVFFNPUSA-N 0 0 244.291 0.655 10 0 BCAERN COC(=O)[C@@H]1C[NH2+]C[C@H](N2CCCC2)C1 ZINC000107214244 343075631 /nfs/dbraw/zinc/07/56/31/343075631.db2.gz IIDSVJFGGREHFW-VHSXEESVSA-N 0 0 212.293 0.233 10 0 BCAERN Cn1c(N)nnc1S[C@@H]1CCC[C@H]1O ZINC000042584182 362012026 /nfs/dbraw/zinc/01/20/26/362012026.db2.gz UCSFCQDFIDKEMR-PHDIDXHHSA-N 0 0 214.294 0.403 10 0 BCAERN CC[C@@](C)(CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000323144386 259351307 /nfs/dbraw/zinc/35/13/07/259351307.db2.gz KTNHHTBRZXOIMX-KCJUWKMLSA-N 0 0 228.292 0.054 10 0 BCAERN O=C([C@H]1Cc2ccccc21)N1CCO[C@H](CO)C1 ZINC000168360052 136267742 /nfs/dbraw/zinc/26/77/42/136267742.db2.gz BEMBQCVPCLXXDG-AAEUAGOBSA-N 0 0 247.294 0.546 10 0 BCAERN NC(=O)CN1CCCN(c2ccccc2N)CC1 ZINC000141332218 343093675 /nfs/dbraw/zinc/09/36/75/343093675.db2.gz POWHNSJQJQAKFZ-UHFFFAOYSA-N 0 0 248.330 0.266 10 0 BCAERN CN(C)c1nc2ncccc2cc1C(N)=O ZINC000039208441 343121352 /nfs/dbraw/zinc/12/13/52/343121352.db2.gz HVILKDZCAUJUAO-UHFFFAOYSA-N 0 0 216.244 0.795 10 0 BCAERN O=C1CC(=O)[C@H](Cc2ccccc2)CN1 ZINC000145104483 343112033 /nfs/dbraw/zinc/11/20/33/343112033.db2.gz AXQGTVSXUQNLPV-SNVBAGLBSA-N 0 0 203.241 0.934 10 0 BCAERN CCOC(=O)C[C@]1(C(=O)OC)CCCC1=O ZINC000142941480 343114031 /nfs/dbraw/zinc/11/40/31/343114031.db2.gz OOJIGJITTMIGFA-LLVKDONJSA-N 0 0 228.244 0.852 10 0 BCAERN CC[C@@](C)(CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000323144387 259351503 /nfs/dbraw/zinc/35/15/03/259351503.db2.gz KTNHHTBRZXOIMX-KWQFWETISA-N 0 0 228.292 0.054 10 0 BCAERN [NH3+][C@H](Cc1ccc(Cl)nc1)C(=O)[O-] ZINC000039120748 343116966 /nfs/dbraw/zinc/11/69/66/343116966.db2.gz UKRRFOGHAISFEZ-ZCFIWIBFSA-N 0 0 200.625 0.689 10 0 BCAERN CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@@H]2C=O)O1 ZINC000014687126 343128438 /nfs/dbraw/zinc/12/84/38/343128438.db2.gz VFGWJIQTAFPNQZ-VGMNWLOBSA-N 0 0 230.260 0.857 10 0 BCAERN C[C@@H](Nc1nccnc1Cl)C(N)=O ZINC000043537767 343133205 /nfs/dbraw/zinc/13/32/05/343133205.db2.gz AFRTYFPSKIFCAI-SCSAIBSYSA-N 0 0 200.629 0.416 10 0 BCAERN COC(=O)CNc1cncc(Cl)n1 ZINC000043537604 343133249 /nfs/dbraw/zinc/13/32/49/343133249.db2.gz NUWUVYYIAGEUMW-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN CO[C@H]1C[C@H](CO)[N@H+](CCOCC(C)C)C1 ZINC000344670234 365718790 /nfs/dbraw/zinc/71/87/90/365718790.db2.gz DCYRHJGNGOCFTO-NEPJUHHUSA-N 0 0 231.336 0.741 10 0 BCAERN C[C@H]1NC(=O)[C@H]2C[C@H]3CCC[C@H]3N2C1=O ZINC000000004517 187244430 /nfs/dbraw/zinc/24/44/30/187244430.db2.gz ZSCHMQYGVSGBPC-FNCVBFRFSA-N 0 0 208.261 0.274 10 0 BCAERN Nc1ccc(C(=O)N2CCn3ccnc3C2)nc1 ZINC000156866515 343199367 /nfs/dbraw/zinc/19/93/67/343199367.db2.gz MDMKPDYDJCBPGU-UHFFFAOYSA-N 0 0 243.270 0.516 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(C)(C)O)O1 ZINC000087924178 136282441 /nfs/dbraw/zinc/28/24/41/136282441.db2.gz UWAVYOQJTONLPL-HTQZYQBOSA-N 0 0 201.266 0.441 10 0 BCAERN CC(C)[NH+]1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000036170680 187249166 /nfs/dbraw/zinc/24/91/66/187249166.db2.gz QLNVNLXLMAUTSI-ONEGZZNKSA-N 0 0 226.276 0.180 10 0 BCAERN Nc1c[nH]c(C(=O)N2CCC[C@H](O)C2)c1 ZINC000036863075 187249488 /nfs/dbraw/zinc/24/94/88/187249488.db2.gz XQQDZODTVIZFJM-QMMMGPOBSA-N 0 0 209.249 0.194 10 0 BCAERN Nc1nccc(C(=O)N2CCCCC2)c1N ZINC000033369574 343252697 /nfs/dbraw/zinc/25/26/97/343252697.db2.gz AEFFLSIIWBKLFT-UHFFFAOYSA-N 0 0 220.276 0.872 10 0 BCAERN COc1ccc([C@@]2(C)NC(=O)NC2=O)cc1F ZINC000019508869 187252647 /nfs/dbraw/zinc/25/26/47/187252647.db2.gz IVSYJPFVGQTOOX-LLVKDONJSA-N 0 0 238.218 0.889 10 0 BCAERN CC(=O)c1cn(Cc2nnnn2C(C)C)nn1 ZINC000641032958 362147503 /nfs/dbraw/zinc/14/75/03/362147503.db2.gz AAVLAVZOIURBAV-UHFFFAOYSA-N 0 0 235.251 0.096 10 0 BCAERN NS(=O)(=O)c1cc(C=O)ccc1Cl ZINC000034337310 343268466 /nfs/dbraw/zinc/26/84/66/343268466.db2.gz ABTIADUZLHZTGU-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN Cn1cc2c(c1)-c1nc(=O)[nH]cc1CC2 ZINC000200052003 343268469 /nfs/dbraw/zinc/26/84/69/343268469.db2.gz DSMPVQLMYYOVMR-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](C[NH3+])C[C@@H]1C(=O)[O-] ZINC000034382989 343268768 /nfs/dbraw/zinc/26/87/68/343268768.db2.gz VWFCKAANOBELKO-JGVFFNPUSA-N 0 0 244.291 0.655 10 0 BCAERN CO[C@@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000034612880 343275967 /nfs/dbraw/zinc/27/59/67/343275967.db2.gz UONDNTMXANWPHZ-SYHAXYEDSA-N 0 0 218.249 0.259 10 0 BCAERN Cc1ncsc1CNC(=O)[C@@H]1COCCN1 ZINC000083873674 136286591 /nfs/dbraw/zinc/28/65/91/136286591.db2.gz FLCZUIILBDPMPC-QMMMGPOBSA-N 0 0 241.316 0.056 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1COCCN1 ZINC000083873670 136286713 /nfs/dbraw/zinc/28/67/13/136286713.db2.gz OMGZFASLDCWDOK-BBBLOLIVSA-N 0 0 212.293 0.280 10 0 BCAERN CC(C)(CO)c1ccc(S(N)(=O)=O)cc1 ZINC000022060603 187254352 /nfs/dbraw/zinc/25/43/52/187254352.db2.gz SOOTXJBKDRWYBZ-UHFFFAOYSA-N 0 0 229.301 0.604 10 0 BCAERN CNc1ccc2nc(C(=O)OC)nc-2[nH]1 ZINC000165426570 343313546 /nfs/dbraw/zinc/31/35/46/343313546.db2.gz GMNNUKQLOXDDNV-UHFFFAOYSA-N 0 0 206.205 0.786 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1cn[nH]c1 ZINC000037841150 343357757 /nfs/dbraw/zinc/35/77/57/343357757.db2.gz AHVMNNIKXGTKPU-VIFPVBQESA-N 0 0 237.259 0.577 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@H](O)C1 ZINC000299907084 349805438 /nfs/dbraw/zinc/80/54/38/349805438.db2.gz HWXWZYBHIYIZCY-IWSPIJDZSA-N 0 0 201.266 0.552 10 0 BCAERN CCOC(=O)C1=NN(C)[C@H]2C(=O)CCC[C@@H]12 ZINC000309381357 343351737 /nfs/dbraw/zinc/35/17/37/343351737.db2.gz YLLHTYWDOLAQHK-OIBJUYFYSA-N 0 0 224.260 0.589 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@H]1CCC[C@@H]1O ZINC000060285936 343352936 /nfs/dbraw/zinc/35/29/36/343352936.db2.gz NATDTFZVQDSUIV-WDSKDSINSA-N 0 0 215.278 0.114 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H]2CCCC[C@H]2O)nc1 ZINC000156890788 133475209 /nfs/dbraw/zinc/47/52/09/133475209.db2.gz OKPPTMNDIRVKEM-JOYOIKCWSA-N 0 0 249.314 0.945 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc(F)c(N)c1 ZINC000035598964 187258312 /nfs/dbraw/zinc/25/83/12/187258312.db2.gz WIWDGQAFFGWFOY-UHFFFAOYSA-N 0 0 226.251 0.909 10 0 BCAERN Cc1n[nH]c(C)c1C(=O)N1CCC[C@@H]1C(N)=O ZINC000036166518 187258924 /nfs/dbraw/zinc/25/89/24/187258924.db2.gz ZOYUHTZHQJXRHQ-MRVPVSSYSA-N 0 0 236.275 0.116 10 0 BCAERN CC(=O)N[C@@H](C(=O)N(CCO)C(C)C)C(C)C ZINC000036793048 187259303 /nfs/dbraw/zinc/25/93/03/187259303.db2.gz WYBSGWMWTNMQMK-LLVKDONJSA-N 0 0 244.335 0.376 10 0 BCAERN Cn1cnc(I)n1 ZINC000038886760 343380257 /nfs/dbraw/zinc/38/02/57/343380257.db2.gz CAEPGFNWRQDVRV-UHFFFAOYSA-N 0 0 208.990 0.420 10 0 BCAERN CN(CCO)CC(=O)c1ccc2c(c1)CCN2 ZINC000041619718 343422122 /nfs/dbraw/zinc/42/21/22/343422122.db2.gz HXTZGIGUTVMTBG-UHFFFAOYSA-N 0 0 234.299 0.761 10 0 BCAERN COC(=O)c1ccc(OC(C)=O)cc1N ZINC000039087113 343382068 /nfs/dbraw/zinc/38/20/68/343382068.db2.gz WAQOQPMKTJJVEJ-UHFFFAOYSA-N 0 0 209.201 0.981 10 0 BCAERN CCO[C@H]1CC(C(=O)OC)=CN(C)[C@H]1O ZINC000039100181 343383602 /nfs/dbraw/zinc/38/36/02/343383602.db2.gz CJZAGZRJYFHBOU-IUCAKERBSA-N 0 0 215.249 0.102 10 0 BCAERN COC(=O)C1=C(C)NC(=S)N[C@@H]1C(C)C ZINC000039111112 343385300 /nfs/dbraw/zinc/38/53/00/343385300.db2.gz VZKGBGHRWUDKPU-MRVPVSSYSA-N 0 0 228.317 0.936 10 0 BCAERN NN1CCN(C(=O)c2ccccc2)CC1 ZINC000039246082 343387407 /nfs/dbraw/zinc/38/74/07/343387407.db2.gz JEIQNOTUEGFLDW-UHFFFAOYSA-N 0 0 205.261 0.318 10 0 BCAERN Cc1cc(C)cc(OS(N)(=O)=O)c1 ZINC000219925968 343392120 /nfs/dbraw/zinc/39/21/20/343392120.db2.gz WPHDOCLBOXNIHB-UHFFFAOYSA-N 0 0 201.247 0.886 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)C[C@@H]1CN(C)CCO1 ZINC000609261599 343396582 /nfs/dbraw/zinc/39/65/82/343396582.db2.gz RODYSBLVOQQJBV-MNOVXSKESA-N 0 0 244.335 0.200 10 0 BCAERN O=C(Cn1ccnc1)N1CCC[C@@H]1CCCO ZINC000310342121 343441389 /nfs/dbraw/zinc/44/13/89/343441389.db2.gz FBOAUFHQZVIQFQ-LLVKDONJSA-N 0 0 237.303 0.647 10 0 BCAERN COC(=O)C(=O)N1C[C@H](C)OC(C)(C)C1 ZINC000165475942 343434940 /nfs/dbraw/zinc/43/49/40/343434940.db2.gz CXHYHVXTYMOWRJ-ZETCQYMHSA-N 0 0 215.249 0.185 10 0 BCAERN C[C@H]1CN(C)CCN1C(=O)[C@]1(O)CCSC1 ZINC000335896382 136359207 /nfs/dbraw/zinc/35/92/07/136359207.db2.gz OCLZJNJGUTYVFU-ONGXEEELSA-N 0 0 244.360 0.017 10 0 BCAERN CCc1nsc(N(C)C[C@H](O)COC)n1 ZINC000083671561 343494925 /nfs/dbraw/zinc/49/49/25/343494925.db2.gz INEOBJJHEMQBNB-ZETCQYMHSA-N 0 0 231.321 0.544 10 0 BCAERN NNCC(=O)Nc1nc2ccccc2s1 ZINC000045236113 343526238 /nfs/dbraw/zinc/52/62/38/343526238.db2.gz NZQNEPBYRHCNAP-UHFFFAOYSA-N 0 0 222.273 0.698 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000251328902 343528318 /nfs/dbraw/zinc/52/83/18/343528318.db2.gz NAYXCZGEQPHSAL-GUBZILKMSA-N 0 0 242.319 0.585 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccncc1 ZINC000616649794 343531099 /nfs/dbraw/zinc/53/10/99/343531099.db2.gz YXZCTRXEHVUGSI-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN CCOC(=O)N1CCCO[C@H](c2cn[nH]n2)C1 ZINC000616652570 343531586 /nfs/dbraw/zinc/53/15/86/343531586.db2.gz RUZVJIQXYIOBPQ-VIFPVBQESA-N 0 0 240.263 0.725 10 0 BCAERN NC(=O)N1CCOC[C@@H](OC(F)(F)F)C1 ZINC000616664473 343533316 /nfs/dbraw/zinc/53/33/16/343533316.db2.gz UNZCZQHRILXPSN-YFKPBYRVSA-N 0 0 228.170 0.302 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cnco1 ZINC000616657731 343533600 /nfs/dbraw/zinc/53/36/00/343533600.db2.gz NMWXEHVJSSOVOE-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CCOc1nc2ccccn2c(=O)c1C=O ZINC000045806008 343534502 /nfs/dbraw/zinc/53/45/02/343534502.db2.gz MLHKZPJFEWQWND-UHFFFAOYSA-N 0 0 218.212 0.906 10 0 BCAERN COc1ccccc1C(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000000006274 343537650 /nfs/dbraw/zinc/53/76/50/343537650.db2.gz SPJHXRHVIFGFCY-QMMMGPOBSA-N 0 0 223.228 0.680 10 0 BCAERN CC(C)(C)[C@H]([NH3+])C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469421 187264029 /nfs/dbraw/zinc/26/40/29/187264029.db2.gz ZKMARKJVNUWDAM-RNFRBKRXSA-N 0 0 246.332 0.346 10 0 BCAERN Cc1cc2[nH]c(=O)c(C3CC3)c(N)n2n1 ZINC000711992178 537783644 /nfs/dbraw/zinc/78/36/44/537783644.db2.gz FBMSUJPKEJKNAT-UHFFFAOYSA-N 0 0 204.233 0.791 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H](O)C(C)(C)C ZINC000379490329 343564941 /nfs/dbraw/zinc/56/49/41/343564941.db2.gz PFDXNRVXIUDXEJ-JGVFFNPUSA-N 0 0 203.282 0.798 10 0 BCAERN CCC[C@@H]1SCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000135034924 343565793 /nfs/dbraw/zinc/56/57/93/343565793.db2.gz XHXWKMYPPARFOU-WPRPVWTQSA-N 0 0 242.344 0.824 10 0 BCAERN CCc1nc(CN2C[C@@H](C)C[C@H](O)C2)no1 ZINC000401485014 529737165 /nfs/dbraw/zinc/73/71/65/529737165.db2.gz CCNCGTUBCJBWOS-IUCAKERBSA-N 0 0 225.292 0.835 10 0 BCAERN CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NCC(C)C ZINC000048090124 343570970 /nfs/dbraw/zinc/57/09/70/343570970.db2.gz SHMJYCJEDHEYIG-RKDXNWHRSA-N 0 0 229.324 0.842 10 0 BCAERN Cc1cnn2c1NC(=O)C1(CCC1)C2=O ZINC000712040060 537784033 /nfs/dbraw/zinc/78/40/33/537784033.db2.gz XNOCXLJWQRJHIH-UHFFFAOYSA-N 0 0 205.217 0.954 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N(CCO)C1CCCC1 ZINC000042514228 187265383 /nfs/dbraw/zinc/26/53/83/187265383.db2.gz KKKOOJFUGBHMIV-VIFPVBQESA-N 0 0 242.319 0.275 10 0 BCAERN CC(C)[C@H](C)C(=O)N=S1(=O)CCNCC1 ZINC000712142941 537784442 /nfs/dbraw/zinc/78/44/42/537784442.db2.gz SAXNAJSYEPMTNJ-VIFPVBQESA-N 0 0 232.349 0.876 10 0 BCAERN CCc1cnn2c1[nH]c(=O)c(CC)c2N ZINC000712014248 537784791 /nfs/dbraw/zinc/78/47/91/537784791.db2.gz XIRDGMMIFPQEON-UHFFFAOYSA-N 0 0 206.249 0.730 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCCC[NH2+]1 ZINC000040483359 187264612 /nfs/dbraw/zinc/26/46/12/187264612.db2.gz GRHSYZGWYFZJJV-VIFPVBQESA-N 0 0 228.292 0.450 10 0 BCAERN Cc1ccc([C@H]2C[C@H](O)[C@@H](CO)O2)c(N)n1 ZINC000205244973 343620587 /nfs/dbraw/zinc/62/05/87/343620587.db2.gz GABBUIIHEZZKLZ-IVZWLZJFSA-N 0 0 224.260 0.155 10 0 BCAERN COC(=O)C1(C(=O)C(C)C)CC(O)C1 ZINC000086502134 259366199 /nfs/dbraw/zinc/36/61/99/259366199.db2.gz MUIQLIMCXGWMRC-UHFFFAOYSA-N 0 0 200.234 0.526 10 0 BCAERN CC[C@@]12C=C[C@@H](O1)C(C(=O)OC)=C2C(=O)OC ZINC000196848741 343636109 /nfs/dbraw/zinc/63/61/09/343636109.db2.gz BNPYNXIODSJQQM-KRTXAFLBSA-N 0 0 238.239 0.746 10 0 BCAERN COc1nscc1[C@@H](O)c1cn[nH]c1 ZINC000712880939 537796684 /nfs/dbraw/zinc/79/66/84/537796684.db2.gz KIVWOHDQNKGJLN-ZETCQYMHSA-N 0 0 211.246 0.957 10 0 BCAERN Ic1[nH]nc2nccnc12 ZINC000204922134 343625350 /nfs/dbraw/zinc/62/53/50/343625350.db2.gz ZSGUAESGUQLPGS-UHFFFAOYSA-N 0 0 246.011 0.958 10 0 BCAERN COc1c(N)c(C(N)=O)sc1N(C)C ZINC000234852387 343675941 /nfs/dbraw/zinc/67/59/41/343675941.db2.gz XEVIBRSKWDHRBD-UHFFFAOYSA-N 0 0 215.278 0.504 10 0 BCAERN CC(C)(O)C(=O)NCC[C@@H]1CCCO1 ZINC000232564563 537801243 /nfs/dbraw/zinc/80/12/43/537801243.db2.gz NHBCTTAXFGCLBP-QMMMGPOBSA-N 0 0 201.266 0.443 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC(O)CC2)O1 ZINC000087917301 343665595 /nfs/dbraw/zinc/66/55/95/343665595.db2.gz IXNQSOJZRDUHLX-SCZZXKLOSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCc2c[nH]cn2)O1 ZINC000087924153 343665821 /nfs/dbraw/zinc/66/58/21/343665821.db2.gz SHKQKQOBOMJAPF-CBAPKCEASA-N 0 0 209.249 0.593 10 0 BCAERN CC(C)[N@@H+]1CC[C@@](C(=O)[O-])(N(C)C)C1 ZINC000045660135 187269115 /nfs/dbraw/zinc/26/91/15/187269115.db2.gz PJYMSUXHKFYWTI-SNVBAGLBSA-N 0 0 200.282 0.486 10 0 BCAERN COC(=O)[C@@](N)(Cn1ccnc1)C1CC1 ZINC000068943053 537803615 /nfs/dbraw/zinc/80/36/15/537803615.db2.gz MWJNAKCEEAZUJU-SNVBAGLBSA-N 0 0 209.249 0.164 10 0 BCAERN CC(C)(Nc1ccc(N)cc1C(N)=O)C(N)=O ZINC000045113913 187269173 /nfs/dbraw/zinc/26/91/73/187269173.db2.gz HFFVAGFXCALZAC-UHFFFAOYSA-N 0 0 236.275 0.044 10 0 BCAERN NS(=O)(=O)c1nccc2sccc21 ZINC000043674056 343698928 /nfs/dbraw/zinc/69/89/28/343698928.db2.gz GMYJOZKLQWQIIA-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN CCCN(CCO)C(=O)[C@H]1CC[C@H](C)O1 ZINC000088141875 343709048 /nfs/dbraw/zinc/70/90/48/343709048.db2.gz HXEZBMTZVGYVBT-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCN(CCO)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000088141853 343709054 /nfs/dbraw/zinc/70/90/54/343709054.db2.gz RIQSDSVEWHTFLA-RKDXNWHRSA-N 0 0 201.266 0.395 10 0 BCAERN N[C@@H](C[NH+]1CCCCCCC1)C(=O)[O-] ZINC000043700004 343703480 /nfs/dbraw/zinc/70/34/80/343703480.db2.gz SGAJKMUHFSBBIM-VIFPVBQESA-N 0 0 200.282 0.664 10 0 BCAERN COC(=O)[C@](N)(Cn1ccnc1)C1CC1 ZINC000068943055 537804773 /nfs/dbraw/zinc/80/47/73/537804773.db2.gz MWJNAKCEEAZUJU-JTQLQIEISA-N 0 0 209.249 0.164 10 0 BCAERN CC(C)[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093283 343704777 /nfs/dbraw/zinc/70/47/77/343704777.db2.gz XJWQXBGYNPEXSM-ZJUUUORDSA-N 0 0 215.293 0.498 10 0 BCAERN CC(C)CCC(=O)N1CCO[C@H](CO)C1 ZINC000088093093 343705045 /nfs/dbraw/zinc/70/50/45/343705045.db2.gz QBORROBZUHRSHS-JTQLQIEISA-N 0 0 215.293 0.642 10 0 BCAERN Nc1cn(Cc2ccsc2)c(=O)[nH]c1=O ZINC000082614613 537808451 /nfs/dbraw/zinc/80/84/51/537808451.db2.gz DCEYWMGHKSMNJV-UHFFFAOYSA-N 0 0 223.257 0.229 10 0 BCAERN Cn1cc(N)c(=O)n(Cc2ccccc2)c1=O ZINC000082614682 537808687 /nfs/dbraw/zinc/80/86/87/537808687.db2.gz DRUAFJLBQCIOKU-UHFFFAOYSA-N 0 0 231.255 0.178 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCC[C@H](O)C1)n1cccn1 ZINC000620195741 343713126 /nfs/dbraw/zinc/71/31/26/343713126.db2.gz SUNNWWWEVMTGCF-MXWKQRLJSA-N 0 0 237.303 0.864 10 0 BCAERN CC(C)[C@H](NC(=O)C[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000054308412 187272116 /nfs/dbraw/zinc/27/21/16/187272116.db2.gz PQPJENLUHCHGOT-ONGXEEELSA-N 0 0 242.319 0.602 10 0 BCAERN CCn1cc(N)c(=O)n(Cc2ccccc2)c1=O ZINC000082614734 537808767 /nfs/dbraw/zinc/80/87/67/537808767.db2.gz ANSAOHRRBMIJFP-UHFFFAOYSA-N 0 0 245.282 0.660 10 0 BCAERN CO[C@@H](O)Cn1c(=O)ccc2ncccc21 ZINC000309149313 346972408 /nfs/dbraw/zinc/97/24/08/346972408.db2.gz PFBITUUEUIMOMO-LLVKDONJSA-N 0 0 220.228 0.361 10 0 BCAERN CCc1nc(CC[NH+](C)C)ncc1C(=O)[O-] ZINC000167946441 537816809 /nfs/dbraw/zinc/81/68/09/537816809.db2.gz XPJRYBBNKWLAMN-UHFFFAOYSA-N 0 0 223.276 0.841 10 0 BCAERN OC[C@H]1COCCN1Cc1cccs1 ZINC000159249541 349872830 /nfs/dbraw/zinc/87/28/30/349872830.db2.gz DWGFDGMECGVPIB-VIFPVBQESA-N 0 0 213.302 0.941 10 0 BCAERN N#Cc1ccc2c(c1)CC[NH2+][C@@H]2C(=O)[O-] ZINC000238632866 537819304 /nfs/dbraw/zinc/81/93/04/537819304.db2.gz HWCQJLQFFAHJSK-JTQLQIEISA-N 0 0 202.213 0.830 10 0 BCAERN C[Si](C)(C)CN1CCOC[C@@H]1C(N)=O ZINC000179725317 346995072 /nfs/dbraw/zinc/99/50/72/346995072.db2.gz AJCJVERKKLWGNF-MRVPVSSYSA-N 0 0 216.357 0.050 10 0 BCAERN Cn1cc([C@@H](O)C(N)=O)c(C(C)(C)C)n1 ZINC000128599588 349874424 /nfs/dbraw/zinc/87/44/24/349874424.db2.gz BGKMSHDZQVRKHO-SSDOTTSWSA-N 0 0 211.265 0.236 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N1CCOC[C@@H]1C ZINC000298367227 187352443 /nfs/dbraw/zinc/35/24/43/187352443.db2.gz SOSIYUJCQHFCDE-QMMMGPOBSA-N 0 0 237.303 0.898 10 0 BCAERN Cc1cn(CCC(=O)NC(C)C)nc1N ZINC000069760238 537832023 /nfs/dbraw/zinc/83/20/23/537832023.db2.gz CVPFXBWADADRNF-UHFFFAOYSA-N 0 0 210.281 0.688 10 0 BCAERN COC(=O)c1cn(Cc2ccnc(C)c2)nn1 ZINC000603235540 349892560 /nfs/dbraw/zinc/89/25/60/349892560.db2.gz RTLPOUNMXMLCQG-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN CC[C@H](NC(=O)CSC(C)C)C(N)=O ZINC000393686661 343911444 /nfs/dbraw/zinc/91/14/44/343911444.db2.gz XJNBRBFUQFGPHE-ZETCQYMHSA-N 0 0 218.322 0.508 10 0 BCAERN CCN(C)C(=O)Cn1cc(Cl)c(N)n1 ZINC000069759666 537832316 /nfs/dbraw/zinc/83/23/16/537832316.db2.gz UVGYBDLZEAKGQT-UHFFFAOYSA-N 0 0 216.672 0.597 10 0 BCAERN COC(=O)[C@H](C)n1cc(Cl)c(N)n1 ZINC000069759599 537832789 /nfs/dbraw/zinc/83/27/89/537832789.db2.gz PAZMMNLAZRVLRM-BYPYZUCNSA-N 0 0 203.629 0.853 10 0 BCAERN CN(c1nnc(N)o1)[C@@H]1CCSC1 ZINC000234294989 343936687 /nfs/dbraw/zinc/93/66/87/343936687.db2.gz GPOHIMMAXVYIAT-RXMQYKEDSA-N 0 0 200.267 0.594 10 0 BCAERN C[C@H](Nc1nncs1)c1nncn1C ZINC000069966609 343945220 /nfs/dbraw/zinc/94/52/20/343945220.db2.gz DQGDQCCNSNFSLU-YFKPBYRVSA-N 0 0 210.266 0.840 10 0 BCAERN Nc1nn(-c2nncs2)cc1Cl ZINC000069967922 343945253 /nfs/dbraw/zinc/94/52/53/343945253.db2.gz NHPRZWSRBMMVSA-UHFFFAOYSA-N 0 0 201.642 0.959 10 0 BCAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000387684265 347015097 /nfs/dbraw/zinc/01/50/97/347015097.db2.gz SBSCPTTWRZVCGZ-VPOLOUISSA-N 0 0 227.304 0.641 10 0 BCAERN CNC(=O)CNc1nc(F)c(F)cc1F ZINC000234358525 343947608 /nfs/dbraw/zinc/94/76/08/343947608.db2.gz SMVARCLBXKVJOZ-UHFFFAOYSA-N 0 0 219.166 0.657 10 0 BCAERN Nc1ccc(C(=O)NCCO)cc1Cl ZINC000070602163 343953036 /nfs/dbraw/zinc/95/30/36/343953036.db2.gz ZUCBEVZCZUPDGV-UHFFFAOYSA-N 0 0 214.652 0.644 10 0 BCAERN C[C@@H]1CSCC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000070714834 343954903 /nfs/dbraw/zinc/95/49/03/343954903.db2.gz ZSHAQQZTAIHAHG-APPZFPTMSA-N 0 0 219.306 0.259 10 0 BCAERN COCCC(=O)N1CCC[C@@H]1CCCO ZINC000053731659 347022840 /nfs/dbraw/zinc/02/28/40/347022840.db2.gz UMOYIYYNVQIHON-SNVBAGLBSA-N 0 0 215.293 0.786 10 0 BCAERN CC1=CN=C[C@@H](NS(C)(=O)=O)[C@@H]1OC1CC1 ZINC000095725275 187287461 /nfs/dbraw/zinc/28/74/61/187287461.db2.gz OHORVPHETSMMFY-NXEZZACHSA-N 0 0 244.316 0.440 10 0 BCAERN Cc1ccc(F)c([C@@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000235765402 344129618 /nfs/dbraw/zinc/12/96/18/344129618.db2.gz ALLOECUPIYMRLV-DTWKUNHWSA-N 0 0 213.208 0.579 10 0 BCAERN COC[C@H]([NH3+])C(=O)N1CCCC(F)(F)CC1 ZINC000634738081 344142375 /nfs/dbraw/zinc/14/23/75/344142375.db2.gz HICWPGRVYUEXCK-QMMMGPOBSA-N 0 0 236.262 0.608 10 0 BCAERN CNc1nc([C@@H]2CSCCN2C)no1 ZINC000234567413 344145388 /nfs/dbraw/zinc/14/53/88/344145388.db2.gz SHQFGKHOXLEDPL-LURJTMIESA-N 0 0 214.294 0.831 10 0 BCAERN CC1(C)OCC[C@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000620513565 344207119 /nfs/dbraw/zinc/20/71/19/344207119.db2.gz XEOKUGAQOTXLLK-BDAKNGLRSA-N 0 0 240.303 0.054 10 0 BCAERN NC(=O)c1ccc(N)c(N2CCCC2)n1 ZINC000165913100 344212088 /nfs/dbraw/zinc/21/20/88/344212088.db2.gz UXMHFRAXLHLPFH-UHFFFAOYSA-N 0 0 206.249 0.363 10 0 BCAERN Cc1ccc(CNc2nnnn2CCO)s1 ZINC000041689071 178642893 /nfs/dbraw/zinc/64/28/93/178642893.db2.gz TVZNIEXHLBFENS-UHFFFAOYSA-N 0 0 239.304 0.647 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nc(C(N)=O)ccc1N ZINC000165928293 344232367 /nfs/dbraw/zinc/23/23/67/344232367.db2.gz JDFWDXFSYBGDHJ-XRGYYRRGSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2(O)CCC2)O1 ZINC000131639098 344232816 /nfs/dbraw/zinc/23/28/16/344232816.db2.gz XKAFJSBCCFTYGN-RKDXNWHRSA-N 0 0 213.277 0.585 10 0 BCAERN Cc1ccc(CS(=O)(=O)C[C@H](O)CO)cc1 ZINC000177673458 178643644 /nfs/dbraw/zinc/64/36/44/178643644.db2.gz HQZMDZVZPMCAEC-LLVKDONJSA-N 0 0 244.312 0.263 10 0 BCAERN O=C1CCCc2cn(C[C@H](O)CO)cc21 ZINC000135390872 344247671 /nfs/dbraw/zinc/24/76/71/344247671.db2.gz ACVGTMDRYOQJAP-VIFPVBQESA-N 0 0 209.245 0.360 10 0 BCAERN CO[C@@H]1C[C@@H](N2CCC(=O)C2=O)C1(C)C ZINC000234801300 344268219 /nfs/dbraw/zinc/26/82/19/344268219.db2.gz SDYSUGJLCLRRDZ-RKDXNWHRSA-N 0 0 211.261 0.601 10 0 BCAERN CN1NC(=C2C=CC(=O)N=C2)NC1=S ZINC000236093110 344296973 /nfs/dbraw/zinc/29/69/73/344296973.db2.gz NULUYGAXOFUKCV-UHFFFAOYSA-N 0 0 208.246 0.459 10 0 BCAERN COC1CC(n2c(=O)[nH][nH]c2=S)C1 ZINC000234809332 344268696 /nfs/dbraw/zinc/26/86/96/344268696.db2.gz HVQIZXXIRLJXKM-UHFFFAOYSA-N 0 0 201.251 0.210 10 0 BCAERN CO[C@H]1CCCC[C@@]12NC(=S)NC2=O ZINC000234829087 344271545 /nfs/dbraw/zinc/27/15/45/344271545.db2.gz KBNPYJLUEIJYJF-IMTBSYHQSA-N 0 0 214.290 0.730 10 0 BCAERN Cn1cc(CC(=O)[C@H]2CSCCS2)nn1 ZINC000236109837 344297196 /nfs/dbraw/zinc/29/71/96/344297196.db2.gz HLUDDBVNEUXXAW-SECBINFHSA-N 0 0 243.357 0.775 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@H]([C@@H](C)O)C1 ZINC000166017177 344275588 /nfs/dbraw/zinc/27/55/88/344275588.db2.gz JZFPCVUBKNPGHD-RKDXNWHRSA-N 0 0 221.322 0.427 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)CCCCO ZINC000384945635 344276752 /nfs/dbraw/zinc/27/67/52/344276752.db2.gz FLUDBQNPKKYEIA-VHSXEESVSA-N 0 0 215.293 0.521 10 0 BCAERN CCc1nnc(N2C[C@@H](O)C[C@@H]2C)nc1CC ZINC000384967861 344279703 /nfs/dbraw/zinc/27/97/03/344279703.db2.gz VEBUKWGSBJFUPJ-IUCAKERBSA-N 0 0 236.319 0.956 10 0 BCAERN CC(C)([NH3+])C(=O)NC1(C(=O)[O-])CCCC1 ZINC000040924682 187290288 /nfs/dbraw/zinc/29/02/88/187290288.db2.gz QDIKACFNNPRRNN-UHFFFAOYSA-N 0 0 214.265 0.237 10 0 BCAERN C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(C)(=O)=O ZINC000247487890 344285504 /nfs/dbraw/zinc/28/55/04/344285504.db2.gz TZERBJOBDTWTPV-BDAKNGLRSA-N 0 0 218.322 0.115 10 0 BCAERN C[C@H](O)CNC(=O)c1cc(F)cnc1Cl ZINC000220405808 344286262 /nfs/dbraw/zinc/28/62/62/344286262.db2.gz GJGUUKXXTCSHKJ-YFKPBYRVSA-N 0 0 232.642 0.985 10 0 BCAERN C[C@H](CO)N1CCN(c2cccccc2=O)CC1 ZINC000027992590 344323855 /nfs/dbraw/zinc/32/38/55/344323855.db2.gz PTAWEAVMAPVCPV-GFCCVEGCSA-N 0 0 248.326 0.550 10 0 BCAERN CC(=O)Nc1cc(N)cc(-n2cncn2)c1 ZINC000145636001 344332426 /nfs/dbraw/zinc/33/24/26/344332426.db2.gz FFOCMFSTTKJPMY-UHFFFAOYSA-N 0 0 217.232 0.808 10 0 BCAERN Cn1ccnc1CCNc1ccncn1 ZINC000040863364 187290456 /nfs/dbraw/zinc/29/04/56/187290456.db2.gz KULAMNKVJIPBPM-UHFFFAOYSA-N 0 0 203.249 0.865 10 0 BCAERN CN(C[C@H]1CCC[C@@H]1O)C(=O)[C@@H]1CCCO1 ZINC000496641235 529968833 /nfs/dbraw/zinc/96/88/33/529968833.db2.gz CWOROTKJPFBLPA-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN Nc1ccnc(NC[C@@H](O)C(F)F)n1 ZINC000236351363 344356777 /nfs/dbraw/zinc/35/67/77/344356777.db2.gz FWSYUBCCRSNVEB-SCSAIBSYSA-N 0 0 204.180 0.097 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CC[C@H](CCO)C2)CO1 ZINC000162229728 133519508 /nfs/dbraw/zinc/51/95/08/133519508.db2.gz TTXGITCTMIDDEF-GMTAPVOTSA-N 0 0 227.304 0.642 10 0 BCAERN NS(=O)(=O)C1([C@H](O)c2ccccc2)CC1 ZINC000150071050 344428211 /nfs/dbraw/zinc/42/82/11/344428211.db2.gz WXKRSDODIKGTTM-SECBINFHSA-N 0 0 227.285 0.541 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247748433 344391400 /nfs/dbraw/zinc/39/14/00/344391400.db2.gz YNXBCCYLUGSSQW-UTUOFQBUSA-N 0 0 249.314 0.767 10 0 BCAERN O=C([C@H]1CCCO1)N1CC[C@@H](CCO)C1 ZINC000162414316 133520468 /nfs/dbraw/zinc/52/04/68/133520468.db2.gz LKJMUIGYKCKCDL-VHSXEESVSA-N 0 0 213.277 0.396 10 0 BCAERN C[C@@H]1[C@H](C)OCCN1Cc1noc(CN)n1 ZINC000380495200 344410839 /nfs/dbraw/zinc/41/08/39/344410839.db2.gz CKGIUOWXHLJPJH-SFYZADRCSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2CCCO2)C[C@H]1CO ZINC000622222269 344454196 /nfs/dbraw/zinc/45/41/96/344454196.db2.gz VEIVHJADDJABKF-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cocn2)C1 ZINC000616612282 344506353 /nfs/dbraw/zinc/50/63/53/344506353.db2.gz PUYUBIRPHILQSW-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN C[C@@H]([NH3+])CNc1nc[n-]c(=O)c1Cl ZINC000166062663 344468229 /nfs/dbraw/zinc/46/82/29/344468229.db2.gz LBXFRTNZFDRYQC-SCSAIBSYSA-N 0 0 202.645 0.182 10 0 BCAERN C[C@H](C[NH3+])Nc1nc[n-]c(=O)c1Cl ZINC000166064731 344468871 /nfs/dbraw/zinc/46/88/71/344468871.db2.gz MSLISXAVZRXGCO-SCSAIBSYSA-N 0 0 202.645 0.182 10 0 BCAERN Cc1ccc(F)c(N[C@H]2CC(=O)NC2=O)c1 ZINC000036853606 178676595 /nfs/dbraw/zinc/67/65/95/178676595.db2.gz NQLLGRDNVVEVPS-VIFPVBQESA-N 0 0 222.219 0.961 10 0 BCAERN C[C@]1(C(=O)N2CC[C@H](O)C2)CCCS1 ZINC000127481595 344545974 /nfs/dbraw/zinc/54/59/74/344545974.db2.gz CLIAMCLZCDZYRE-WCBMZHEXSA-N 0 0 215.318 0.865 10 0 BCAERN OC[C@H]1CN(c2cc(C3CC3)ncn2)CCO1 ZINC000641420493 362407043 /nfs/dbraw/zinc/40/70/43/362407043.db2.gz BAYCEXKKHLSROI-SNVBAGLBSA-N 0 0 235.287 0.552 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)N(C)[C@@H](C)CO)C1 ZINC000338633506 344567579 /nfs/dbraw/zinc/56/75/79/344567579.db2.gz WXWXMVJNISVMEE-QWRGUYRKSA-N 0 0 243.351 0.493 10 0 BCAERN CCOC(=O)Cc1c(N)ccnc1C#N ZINC000396051305 344590077 /nfs/dbraw/zinc/59/00/77/344590077.db2.gz DVCVTDQXKNGSSB-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1ccc(C#N)c(N)n1 ZINC000396059575 344593048 /nfs/dbraw/zinc/59/30/48/344593048.db2.gz QNAXYFKSOSPWEE-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN NC(=S)CC(=O)NC1CCSCC1 ZINC000220763562 344578252 /nfs/dbraw/zinc/57/82/52/344578252.db2.gz AJAPGBMTBIAJJJ-UHFFFAOYSA-N 0 0 218.347 0.674 10 0 BCAERN C[C@H](C(N)=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000152499500 344581156 /nfs/dbraw/zinc/58/11/56/344581156.db2.gz OTUGKGXSPOPEND-KOLCDFICSA-N 0 0 235.287 0.409 10 0 BCAERN CC(C)OC(=O)NN1CCN(C)CC1 ZINC000127692484 344600774 /nfs/dbraw/zinc/60/07/74/344600774.db2.gz LTUSTXIPSQCVCI-UHFFFAOYSA-N 0 0 201.270 0.283 10 0 BCAERN Cc1c(S(N)(=O)=O)ccc(F)c1[N+](=O)[O-] ZINC000396107533 344603907 /nfs/dbraw/zinc/60/39/07/344603907.db2.gz UAULFUOYULFRTQ-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1c(F)ccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000396110142 344605035 /nfs/dbraw/zinc/60/50/35/344605035.db2.gz ZTLUUXLVACBDRL-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1c(F)c(F)cc(S(N)(=O)=O)c1F ZINC000396111966 344605395 /nfs/dbraw/zinc/60/53/95/344605395.db2.gz AIOPHERCSLPPLB-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC(=O)C(=O)[O-] ZINC000049561778 344653903 /nfs/dbraw/zinc/65/39/03/344653903.db2.gz KOTNCFUZLZYMAE-QMMMGPOBSA-N 0 0 216.281 0.164 10 0 BCAERN C[C@@H](CC(N)=S)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000050391112 344681545 /nfs/dbraw/zinc/68/15/45/344681545.db2.gz MRPSTIGZRBCVEF-HCWXCVPCSA-N 0 0 212.274 0.056 10 0 BCAERN [NH3+]C1(C(=O)N[C@@H]2CCCSC2)CC1 ZINC000158495836 344667847 /nfs/dbraw/zinc/66/78/47/344667847.db2.gz ZRKKIVZTMGARGB-SSDOTTSWSA-N 0 0 200.307 0.490 10 0 BCAERN CC(C)C[C@@H](NC(=O)[C@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000104216397 187292197 /nfs/dbraw/zinc/29/21/97/187292197.db2.gz ZRTUBAQKGQNXHV-KXUCPTDWSA-N 0 0 242.319 0.457 10 0 BCAERN Cn1ncnc1Sc1cc(N)ccn1 ZINC000127884192 344674444 /nfs/dbraw/zinc/67/44/44/344674444.db2.gz GBFQHTNAEJJZPU-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(N)c1C#N ZINC000396145622 344619228 /nfs/dbraw/zinc/61/92/28/344619228.db2.gz AEYORMVUFABCLM-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)c1cc(CO)c(F)cc1C#N ZINC000396145943 344619608 /nfs/dbraw/zinc/61/96/08/344619608.db2.gz VFEPFUJVKOAQQU-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN CCOC(=O)c1c(N)ccc(C#N)c1N ZINC000396155447 344626941 /nfs/dbraw/zinc/62/69/41/344626941.db2.gz QJWKDMWQPBVUFB-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1cc(C#N)c(N)cc1N ZINC000396160259 344632929 /nfs/dbraw/zinc/63/29/29/344632929.db2.gz XVWSVSBKWIEKDF-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN NS(=O)(=O)CCCOC1CCCC1 ZINC000070048580 537854539 /nfs/dbraw/zinc/85/45/39/537854539.db2.gz DLQHSPYGHOGIRT-UHFFFAOYSA-N 0 0 207.295 0.624 10 0 BCAERN COC(=O)Cc1c(O)cc(C#N)cc1C=O ZINC000396164433 344635458 /nfs/dbraw/zinc/63/54/58/344635458.db2.gz TXIVBDGUFFKKMG-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1C[C@@H](C)N(C)[C@H](C)C1 ZINC000127774716 344648522 /nfs/dbraw/zinc/64/85/22/344648522.db2.gz LXTXPGUCDJZWDJ-OPRDCNLKSA-N 0 0 214.309 0.874 10 0 BCAERN O[C@@H]1CCC2(C[C@@H]1n1ccnc1)OCCO2 ZINC000044180603 344719983 /nfs/dbraw/zinc/71/99/83/344719983.db2.gz FJESXYYLLJOXTL-VHSXEESVSA-N 0 0 224.260 0.712 10 0 BCAERN O[C@@H]1CCC2(C[C@H]1n1ccnc1)OCCO2 ZINC000044180601 344720000 /nfs/dbraw/zinc/72/00/00/344720000.db2.gz FJESXYYLLJOXTL-NXEZZACHSA-N 0 0 224.260 0.712 10 0 BCAERN O[C@H]1CCC2(C[C@H]1n1ccnc1)OCCO2 ZINC000044180597 344720079 /nfs/dbraw/zinc/72/00/79/344720079.db2.gz FJESXYYLLJOXTL-ZJUUUORDSA-N 0 0 224.260 0.712 10 0 BCAERN Cc1ccc(N)cc1C(=O)N[C@H]1CCCNC1=O ZINC000050397168 178706774 /nfs/dbraw/zinc/70/67/74/178706774.db2.gz LWLSSYRPEWXODW-NSHDSACASA-N 0 0 247.298 0.586 10 0 BCAERN O=S1(=O)CCN[C@@H](C2CCCC2)C1 ZINC000158668186 344712346 /nfs/dbraw/zinc/71/23/46/344712346.db2.gz BPKCUYDNEWPKBP-SECBINFHSA-N 0 0 203.307 0.563 10 0 BCAERN COc1ccc(OCCS(N)(=O)=O)cc1 ZINC000070048509 537855692 /nfs/dbraw/zinc/85/56/92/537855692.db2.gz IWMQSKWKLLDEEG-UHFFFAOYSA-N 0 0 231.273 0.363 10 0 BCAERN CC(=O)C[C@H](C)N1CCCS(=O)(=O)CC1 ZINC000235086273 344775151 /nfs/dbraw/zinc/77/51/51/344775151.db2.gz BCDBZPZMERTVTA-VIFPVBQESA-N 0 0 233.333 0.475 10 0 BCAERN CSC1(CN2CN[C@@H](C)C2=O)CC1 ZINC000235059705 344754589 /nfs/dbraw/zinc/75/45/89/344754589.db2.gz IGUKOFROKRHGNL-ZETCQYMHSA-N 0 0 200.307 0.660 10 0 BCAERN CC(C)(C)[C@H](O)C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000075793907 344791697 /nfs/dbraw/zinc/79/16/97/344791697.db2.gz IXIHRPKMWNHVFD-RKDXNWHRSA-N 0 0 247.360 0.895 10 0 BCAERN CC(C)(C)[C@@H](O)C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000075793910 344791823 /nfs/dbraw/zinc/79/18/23/344791823.db2.gz IXIHRPKMWNHVFD-BDAKNGLRSA-N 0 0 247.360 0.895 10 0 BCAERN Cc1nnc(NC[C@H](C)N2CCOCC2)s1 ZINC000077488253 344820901 /nfs/dbraw/zinc/82/09/01/344820901.db2.gz JPOWWKRDBOVRBK-QMMMGPOBSA-N 0 0 242.348 0.979 10 0 BCAERN C[NH2+][C@@H](C(=O)[O-])[C@H](C)n1cc(C)nc1C ZINC000715108988 537863377 /nfs/dbraw/zinc/86/33/77/537863377.db2.gz VCOASBDRCFDTBD-IONNQARKSA-N 0 0 211.265 0.734 10 0 BCAERN O=c1cc(Cl)ncn1[C@H]1CCOC1 ZINC000166229330 344807388 /nfs/dbraw/zinc/80/73/88/344807388.db2.gz YZVQDZPJKFGREY-LURJTMIESA-N 0 0 200.625 0.858 10 0 BCAERN O=C1NCC2(CCC3(CC2)OCCO3)O1 ZINC000039093767 344807839 /nfs/dbraw/zinc/80/78/39/344807839.db2.gz IDGSNIMTQKWENO-UHFFFAOYSA-N 0 0 213.233 0.782 10 0 BCAERN O=C1NC[C@H](Cn2cnc(Cl)cc2=O)O1 ZINC000166241059 344811089 /nfs/dbraw/zinc/81/10/89/344811089.db2.gz LOBWPDYGPABIHI-RXMQYKEDSA-N 0 0 229.623 0.005 10 0 BCAERN CC(C)[C@H](C)Nc1cncc2nnnn21 ZINC000044610245 187293279 /nfs/dbraw/zinc/29/32/79/187293279.db2.gz ZJECMLHUROQVPU-ZETCQYMHSA-N 0 0 206.253 0.976 10 0 BCAERN CCc1nnc(CN2CCO[C@@H](C)[C@@H]2C)n1C ZINC000178583194 323078238 /nfs/dbraw/zinc/07/82/38/323078238.db2.gz OMRPDHVRSAUBCK-UWVGGRQHSA-N 0 0 238.335 0.987 10 0 BCAERN C[NH2+][C@](C)(Cn1cc(C)nc1C)C(=O)[O-] ZINC000715151025 537865713 /nfs/dbraw/zinc/86/57/13/537865713.db2.gz MPVKELLITQMQGR-SNVBAGLBSA-N 0 0 211.265 0.563 10 0 BCAERN COC(=O)c1cnc([C@@H](C)OC)[nH]c1=O ZINC000300856867 537865860 /nfs/dbraw/zinc/86/58/60/537865860.db2.gz IJSMIWJIDQSLGT-RXMQYKEDSA-N 0 0 212.205 0.676 10 0 BCAERN [NH3+][C@H](Cc1ccc2oc(=O)[nH]c2c1)C(=O)[O-] ZINC000082363825 344832966 /nfs/dbraw/zinc/83/29/66/344832966.db2.gz AIPBFPFNGXVCLT-ZCFIWIBFSA-N 0 0 222.200 0.076 10 0 BCAERN Cc1nn(C)c(C[C@H](O)[C@@H](C)O)c1Cl ZINC000235236989 344853030 /nfs/dbraw/zinc/85/30/30/344853030.db2.gz DTTDFRCCOVUYNM-SVRRBLITSA-N 0 0 218.684 0.666 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@@H]1CN ZINC000235289543 344872569 /nfs/dbraw/zinc/87/25/69/344872569.db2.gz XTMSRSOVHLYNSH-HRDYMLBCSA-N 0 0 200.282 0.519 10 0 BCAERN C[C@@H]1OCC[C@H]1CN1C(=S)N=NC1N ZINC000235299953 344876134 /nfs/dbraw/zinc/87/61/34/344876134.db2.gz ZNYABMRTVAYFTB-WDSKDSINSA-N 0 0 214.294 0.574 10 0 BCAERN Cc1cn([C@H](C)C(=O)NC2CC2)nc1N ZINC000069760331 537870639 /nfs/dbraw/zinc/87/06/39/537870639.db2.gz CRABXDRHWVIYIB-SSDOTTSWSA-N 0 0 208.265 0.613 10 0 BCAERN CNC(=O)Cn1ccc2c1cccc2N ZINC000070569145 537870973 /nfs/dbraw/zinc/87/09/73/537870973.db2.gz OMIUXOKWAGVYSZ-UHFFFAOYSA-N 0 0 203.245 0.970 10 0 BCAERN Cc1cnc(CN2CCC(=O)CC2)cn1 ZINC000061321452 344910181 /nfs/dbraw/zinc/91/01/81/344910181.db2.gz GWLFBYFWWDTXFH-UHFFFAOYSA-N 0 0 205.261 0.950 10 0 BCAERN C[C@@H](O)[C@@H](C)Sc1cc[nH+]c(NN)n1 ZINC000235338256 344887489 /nfs/dbraw/zinc/88/74/89/344887489.db2.gz OMQGHOGKJQDCLW-PHDIDXHHSA-N 0 0 214.294 0.624 10 0 BCAERN C[C@@H]1CN(c2nnc(N)o2)CCS1 ZINC000235348576 344890168 /nfs/dbraw/zinc/89/01/68/344890168.db2.gz QRCXRVYCFDRBDQ-RXMQYKEDSA-N 0 0 200.267 0.594 10 0 BCAERN C[C@@H]1C[C@H](NCc2ncn(C)n2)CS1 ZINC000235357320 344893702 /nfs/dbraw/zinc/89/37/02/344893702.db2.gz AXJPXNYUJSWIEK-SFYZADRCSA-N 0 0 212.322 0.799 10 0 BCAERN CCO[C@@H]1CC2(CC[C@@H]1O)OCCO2 ZINC000044193228 344904680 /nfs/dbraw/zinc/90/46/80/344904680.db2.gz YMLCALXTKBTHJI-DTWKUNHWSA-N 0 0 202.250 0.679 10 0 BCAERN O=Cc1ccc(C(=O)NCCOCCO)cc1 ZINC000514269804 344908075 /nfs/dbraw/zinc/90/80/75/344908075.db2.gz YEGMGDMTKUQVJN-UHFFFAOYSA-N 0 0 237.255 0.238 10 0 BCAERN COc1cc(C)nc(NCC2CC(O)C2)n1 ZINC000166539343 344923203 /nfs/dbraw/zinc/92/32/03/344923203.db2.gz STLYWHKYOUAKRZ-UHFFFAOYSA-N 0 0 223.276 0.976 10 0 BCAERN CCOC(=O)C[C@@H](C)N(CC)CC(=O)OC ZINC000050066217 187294622 /nfs/dbraw/zinc/29/46/22/187294622.db2.gz AXOSODYCZHYKSS-SECBINFHSA-N 0 0 231.292 0.823 10 0 BCAERN Nc1cccn(CCn2cccn2)c1=O ZINC000050445665 187295115 /nfs/dbraw/zinc/29/51/15/187295115.db2.gz HANLCHZKNPZOSX-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN CC(C)N(C)S(=O)(=O)c1ccnc(N)c1 ZINC000050639813 187295404 /nfs/dbraw/zinc/29/54/04/187295404.db2.gz RTRPGBSXCHCFOG-UHFFFAOYSA-N 0 0 229.305 0.693 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)C2)s1 ZINC000070609212 537873631 /nfs/dbraw/zinc/87/36/31/537873631.db2.gz STFCXTDKTLAWTE-UHFFFAOYSA-N 0 0 210.258 0.497 10 0 BCAERN CN(C)c1nc(Cl)nc(-n2cncn2)n1 ZINC000061535823 344958094 /nfs/dbraw/zinc/95/80/94/344958094.db2.gz RDMWDXVGZXCVHJ-UHFFFAOYSA-N 0 0 225.643 0.172 10 0 BCAERN C[C@@H](C(N)=S)[N@@H+]1CCN(C)C[C@@H]1C ZINC000235633517 344960380 /nfs/dbraw/zinc/96/03/80/344960380.db2.gz HJTXLCKUAZRQLT-YUMQZZPRSA-N 0 0 201.339 0.297 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1ccc(C)n1 ZINC000070686581 537877301 /nfs/dbraw/zinc/87/73/01/537877301.db2.gz RBBBWKYZKGVWGN-JTQLQIEISA-N 0 0 211.265 0.472 10 0 BCAERN C[NH2+][C@@](C)(CCn1ccc(C)n1)C(=O)[O-] ZINC000070686627 537877313 /nfs/dbraw/zinc/87/73/13/537877313.db2.gz AGPHKPSTIYVQTK-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CN[C@@H](CCn1nccc1C)C(=O)OC ZINC000070687190 537878701 /nfs/dbraw/zinc/87/87/01/537878701.db2.gz HDUXZEZUJDOSMF-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CO[C@@H]1CCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000061591260 345011180 /nfs/dbraw/zinc/01/11/80/345011180.db2.gz VMZGYGJDPDXPBY-NTSWFWBYSA-N 0 0 215.278 0.974 10 0 BCAERN C[NH2+][C@@H](CCn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704333 537881063 /nfs/dbraw/zinc/88/10/63/537881063.db2.gz RVSWDKVNZJOEQK-QMMMGPOBSA-N 0 0 231.683 0.908 10 0 BCAERN CCOC(=O)c1noc(-c2cn[nH]c2C)n1 ZINC000070706125 537881172 /nfs/dbraw/zinc/88/11/72/537881172.db2.gz WGJDSPCTOACCNG-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN O=c1[nH][nH]c(=S)n1CCn1cccn1 ZINC000061591491 345011845 /nfs/dbraw/zinc/01/18/45/345011845.db2.gz DOMGRXSKHIHQME-UHFFFAOYSA-N 0 0 211.250 0.131 10 0 BCAERN COC(=O)c1cccc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000044284052 345008022 /nfs/dbraw/zinc/00/80/22/345008022.db2.gz DCMBHDKEVFGGFS-SECBINFHSA-N 0 0 223.228 0.428 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CCn2cccn2)O1 ZINC000154024382 345008630 /nfs/dbraw/zinc/00/86/30/345008630.db2.gz YLNFYCIXOKSZMW-GHMZBOCLSA-N 0 0 237.303 0.909 10 0 BCAERN [NH3+][C@@H](Cc1ccncc1Br)C(=O)[O-] ZINC000044286934 345008816 /nfs/dbraw/zinc/00/88/16/345008816.db2.gz VGVPQWNGYUSCES-ZETCQYMHSA-N 0 0 245.076 0.799 10 0 BCAERN CN(C)c1nc2[nH]c(=O)[nH]c2nc1Cl ZINC000238289860 345013053 /nfs/dbraw/zinc/01/30/53/345013053.db2.gz TXZBNABBZFUHMA-UHFFFAOYSA-N 0 0 213.628 0.366 10 0 BCAERN NS(=O)(=O)C[C@@H]1CC[C@@H](C2CC2)O1 ZINC000715471950 537885447 /nfs/dbraw/zinc/88/54/47/537885447.db2.gz LDUGZGOBDSLXHV-YUMQZZPRSA-N 0 0 205.279 0.233 10 0 BCAERN C[C@H]1SCC[C@]1(O)Cc1nnn(C)n1 ZINC000235676797 345025790 /nfs/dbraw/zinc/02/57/90/345025790.db2.gz QIVPTAOOWVCQLT-SVRRBLITSA-N 0 0 214.294 0.009 10 0 BCAERN Cc1cnc([C@@H](C)Nc2nnnn2C)o1 ZINC000235245549 537886068 /nfs/dbraw/zinc/88/60/68/537886068.db2.gz NHAZUAJPAWFHOU-ZCFIWIBFSA-N 0 0 208.225 0.680 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(F)cc1O ZINC000044329783 345026086 /nfs/dbraw/zinc/02/60/86/345026086.db2.gz LFPAPUYDDHTHPB-MRVPVSSYSA-N 0 0 213.208 0.574 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(O)cc1C ZINC000044329866 345026121 /nfs/dbraw/zinc/02/61/21/345026121.db2.gz CBYXMOVGBHFPRO-SNVBAGLBSA-N 0 0 209.245 0.743 10 0 BCAERN CN(C)n1cnc2ccc(N)cc2c1=O ZINC000011848643 345029839 /nfs/dbraw/zinc/02/98/39/345029839.db2.gz KVDWSCSAKWCUMN-UHFFFAOYSA-N 0 0 204.233 0.176 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ccncc2F)C1 ZINC000641571831 362509175 /nfs/dbraw/zinc/50/91/75/362509175.db2.gz TYZVXPISWSSACT-DTWKUNHWSA-N 0 0 226.251 0.807 10 0 BCAERN CO[C@H](C(=O)N[C@@H]1CCC[C@H](O)C1)C1CC1 ZINC000684261456 488281954 /nfs/dbraw/zinc/28/19/54/488281954.db2.gz YVJSEOIENCTGKO-VWYCJHECSA-N 0 0 227.304 0.831 10 0 BCAERN NCc1nc2c(s1)CS(=O)(=O)CC2 ZINC000044410780 345057365 /nfs/dbraw/zinc/05/73/65/345057365.db2.gz FKMKAIYJFAWYHO-UHFFFAOYSA-N 0 0 218.303 0.073 10 0 BCAERN O=C1COC[C@@H](c2cnccc2Cl)N1 ZINC000238508707 345064530 /nfs/dbraw/zinc/06/45/30/345064530.db2.gz AIXBGBANURVCBM-QMMMGPOBSA-N 0 0 212.636 0.923 10 0 BCAERN Cc1ccc(S(=O)(=O)NCC(N)=O)c(C)c1 ZINC000008058055 178824338 /nfs/dbraw/zinc/82/43/38/178824338.db2.gz VHWKNVCWTSOGCJ-UHFFFAOYSA-N 0 0 242.300 0.067 10 0 BCAERN NC(=O)c1c(O)cc(C(F)F)[nH]c1=O ZINC000238590314 345088519 /nfs/dbraw/zinc/08/85/19/345088519.db2.gz OLFPHGWEJLRWAJ-UHFFFAOYSA-N 0 0 204.132 0.529 10 0 BCAERN CCOC(=O)c1noc(CCCCO)n1 ZINC000720864131 537888189 /nfs/dbraw/zinc/88/81/89/537888189.db2.gz YJIQUPZQAHPSAY-UHFFFAOYSA-N 0 0 214.221 0.561 10 0 BCAERN O=S(=O)(c1c[nH]cn1)N1CCSC1 ZINC000238607031 345091322 /nfs/dbraw/zinc/09/13/22/345091322.db2.gz AJEOIGFLSVWUSU-UHFFFAOYSA-N 0 0 219.291 0.105 10 0 BCAERN Nc1ncn(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)n1 ZINC000720858648 537888582 /nfs/dbraw/zinc/88/85/82/537888582.db2.gz BAKCZFPHMPQJBB-CIUDSAMLSA-N 0 0 208.265 0.818 10 0 BCAERN C[C@H]1CN(c2nnc(N)o2)CCS1 ZINC000235681541 345166034 /nfs/dbraw/zinc/16/60/34/345166034.db2.gz QRCXRVYCFDRBDQ-YFKPBYRVSA-N 0 0 200.267 0.594 10 0 BCAERN CC(=O)N(C)[C@]1(C(=O)[O-])C[C@H](C)[N@@H+](C)C1 ZINC000127291959 345170984 /nfs/dbraw/zinc/17/09/84/345170984.db2.gz DKYOROLSNBVOHO-OIBJUYFYSA-N 0 0 214.265 0.012 10 0 BCAERN CC(C)c1cnn(C[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000402125287 537890012 /nfs/dbraw/zinc/89/00/12/537890012.db2.gz MZXBQXGMQUYDMH-SNVBAGLBSA-N 0 0 211.265 0.809 10 0 BCAERN NN[C@@H](c1cncnc1)[C@H]1CCSC1 ZINC000129814746 345262693 /nfs/dbraw/zinc/26/26/93/345262693.db2.gz HWHKUQFELFCSMM-IONNQARKSA-N 0 0 210.306 0.734 10 0 BCAERN NC(=O)[C@H](O)c1ccc(Br)cn1 ZINC000130042266 345267017 /nfs/dbraw/zinc/26/70/17/345267017.db2.gz LTICGZRJRGAMRX-ZCFIWIBFSA-N 0 0 231.049 0.363 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCO[C@@H]1C ZINC000162683189 345283971 /nfs/dbraw/zinc/28/39/71/345283971.db2.gz VUMSMPZAUUZZHL-RKDXNWHRSA-N 0 0 201.266 0.705 10 0 BCAERN Nc1nc(Cl)nc(OCC(F)F)n1 ZINC000131118531 345293082 /nfs/dbraw/zinc/29/30/82/345293082.db2.gz DYMGOSZPGAKNEV-UHFFFAOYSA-N 0 0 210.571 0.751 10 0 BCAERN CCOCCN1CCOC[C@@H]1c1nc(C)no1 ZINC000158534504 345346134 /nfs/dbraw/zinc/34/61/34/345346134.db2.gz XAOGQDOUAIJSKV-SNVBAGLBSA-N 0 0 241.291 0.788 10 0 BCAERN Cc1nn(C)c(C)c1-c1cc[nH]c(=NN)n1 ZINC000002538074 187302316 /nfs/dbraw/zinc/30/23/16/187302316.db2.gz YXOVFGHSKLZBAT-UHFFFAOYSA-N 0 0 218.264 0.780 10 0 BCAERN Cc1c(CNc2cn(C)nn2)cnn1C ZINC000380292450 345390233 /nfs/dbraw/zinc/39/02/33/345390233.db2.gz BUNNCTCCOLDPJN-UHFFFAOYSA-N 0 0 206.253 0.469 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1CCn2ccnc2C1 ZINC000159469565 345436744 /nfs/dbraw/zinc/43/67/44/345436744.db2.gz GVYHOVKMSYAUEE-SECBINFHSA-N 0 0 236.275 0.197 10 0 BCAERN C[NH+](C)Cc1ccc(S(N)(=O)=O)c(F)c1 ZINC000133938441 345391713 /nfs/dbraw/zinc/39/17/13/345391713.db2.gz KVPUWWNPFWKANH-UHFFFAOYSA-N 0 0 232.280 0.535 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000070212419 345493473 /nfs/dbraw/zinc/49/34/73/345493473.db2.gz NOFIEXINAIWSOC-IUCAKERBSA-N 0 0 223.276 0.751 10 0 BCAERN COCC(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000082276437 345500810 /nfs/dbraw/zinc/50/08/10/345500810.db2.gz LKZZLPJRZSVTBM-JTQLQIEISA-N 0 0 223.276 0.730 10 0 BCAERN COc1cc2c(cc1OC)C(=O)N(C)C2=O ZINC000013481387 290754798 /nfs/dbraw/zinc/75/47/98/290754798.db2.gz PKPGFJZHKICOBX-UHFFFAOYSA-N 0 0 221.212 0.930 10 0 biogenic,in-vitro BCAERN NS(=O)(=O)c1ccc(C=O)c(Cl)c1 ZINC000225869180 345527826 /nfs/dbraw/zinc/52/78/26/345527826.db2.gz XDRJWUROZYDBCD-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000070228182 345540917 /nfs/dbraw/zinc/54/09/17/345540917.db2.gz BYFGVQATMBLXQN-IUCAKERBSA-N 0 0 221.322 0.619 10 0 BCAERN Cn1ncnc1CCNc1ccccn1 ZINC000088742994 345544805 /nfs/dbraw/zinc/54/48/05/345544805.db2.gz FFOODJCHRNSQPV-UHFFFAOYSA-N 0 0 203.249 0.865 10 0 BCAERN CC(C)(C)c1nc(C[C@@H]([NH3+])C(=O)[O-])c[nH]1 ZINC000013002732 187306954 /nfs/dbraw/zinc/30/69/54/187306954.db2.gz JJQQIHQMXMAURY-SSDOTTSWSA-N 0 0 211.265 0.662 10 0 BCAERN C[C@H](CNc1ncc(F)cn1)[S@@](C)=O ZINC000159877544 345580510 /nfs/dbraw/zinc/58/05/10/345580510.db2.gz CMCRDMCXQUSKEB-RCNPXXIZSA-N 0 0 217.269 0.795 10 0 BCAERN Nc1nc(-c2cscn2)nc(=S)[nH]1 ZINC000137328184 345607847 /nfs/dbraw/zinc/60/78/47/345607847.db2.gz KOOFGDDHEPZENX-UHFFFAOYSA-N 0 0 211.275 0.866 10 0 BCAERN Nc1nc(Cl)nc([C@@H]2CCOC2)n1 ZINC000137359455 345613699 /nfs/dbraw/zinc/61/36/99/345613699.db2.gz KMLIUZBPFXTRMF-SCSAIBSYSA-N 0 0 200.629 0.611 10 0 BCAERN Cc1cc(N)nn1CC(=O)NCC1CC1 ZINC000072338176 537902061 /nfs/dbraw/zinc/90/20/61/537902061.db2.gz RILZIZXIHDYJLL-UHFFFAOYSA-N 0 0 208.265 0.300 10 0 BCAERN CC[C@H](C)NC(=O)Cn1nc(N)cc1C ZINC000072338180 537902591 /nfs/dbraw/zinc/90/25/91/537902591.db2.gz POMABLGJIGITIY-ZETCQYMHSA-N 0 0 210.281 0.688 10 0 BCAERN CCOC(=O)[C@@H](CC)N[C@H](C)COC ZINC000082757699 345721106 /nfs/dbraw/zinc/72/11/06/345721106.db2.gz DGUSFIYOTVRNJG-RKDXNWHRSA-N 0 0 203.282 0.953 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@H](C)COC ZINC000082757698 345721432 /nfs/dbraw/zinc/72/14/32/345721432.db2.gz DGUSFIYOTVRNJG-BDAKNGLRSA-N 0 0 203.282 0.953 10 0 BCAERN C[C@@](O)(C[C@H]1CCNC1=O)C(F)(F)F ZINC000306207681 537912156 /nfs/dbraw/zinc/91/21/56/537912156.db2.gz ZBRDSVYSEAMELE-IYSWYEEDSA-N 0 0 211.183 0.826 10 0 BCAERN Cc1ncc(CN[C@@H]2CCCNC2=O)o1 ZINC000628210488 345811936 /nfs/dbraw/zinc/81/19/36/345811936.db2.gz ZEPLUDWHWLGGPH-SECBINFHSA-N 0 0 209.249 0.351 10 0 BCAERN Nc1c(-c2nn[nH]n2)cnn1-c1ccccc1 ZINC000034260319 345820116 /nfs/dbraw/zinc/82/01/16/345820116.db2.gz MXKLNRQXTIAPKV-UHFFFAOYSA-N 0 0 227.231 0.635 10 0 BCAERN COC(=O)CSC[C@@H](Cl)C(=O)OC ZINC000034245404 345820269 /nfs/dbraw/zinc/82/02/69/345820269.db2.gz HBUBUJRZYBRRAA-RXMQYKEDSA-N 0 0 226.681 0.673 10 0 BCAERN COc1ccc(C)cc1[C@@](C)(O)C(N)=O ZINC000050976482 345768037 /nfs/dbraw/zinc/76/80/37/345768037.db2.gz RUGXYPMWYCYHKR-LLVKDONJSA-N 0 0 209.245 0.696 10 0 BCAERN CCOC(=O)[C@@H]1C[C@@H]2CCN(C(C)=O)C[C@H]2N1 ZINC000257353885 345774271 /nfs/dbraw/zinc/77/42/71/345774271.db2.gz ULFICFIHBQPZON-GARJFASQSA-N 0 0 240.303 0.148 10 0 BCAERN O=C(c1cncc(O)c1)N1CC(n2cccn2)C1 ZINC000600989808 345777362 /nfs/dbraw/zinc/77/73/62/345777362.db2.gz YOCQXWWQDMCXST-UHFFFAOYSA-N 0 0 244.254 0.681 10 0 BCAERN O=C1c2ccccc2C(=O)N1[C@H]1C=C[C@@H](O)C1 ZINC000135927028 345794672 /nfs/dbraw/zinc/79/46/72/345794672.db2.gz SGNAEPPAMNUJSN-DTWKUNHWSA-N 0 0 229.235 0.972 10 0 BCAERN Cn1nnnc1NC[C@H]1CCCC[C@H]1O ZINC000082997415 345799545 /nfs/dbraw/zinc/79/95/45/345799545.db2.gz UKQYHOGDRZPSKQ-HTQZYQBOSA-N 0 0 211.269 0.173 10 0 BCAERN COCc1nc(CN[C@H](C)C(=O)OC)cs1 ZINC000381420513 345842726 /nfs/dbraw/zinc/84/27/26/345842726.db2.gz XFACBGVWJUPNPB-SSDOTTSWSA-N 0 0 244.316 0.941 10 0 BCAERN O[C@H]1CCN(c2nc(Cl)nc(Cl)n2)C1 ZINC000061713283 345844901 /nfs/dbraw/zinc/84/49/01/345844901.db2.gz ULMJLNPBSMVYLI-BYPYZUCNSA-N 0 0 235.074 0.749 10 0 BCAERN C[C@]1(O)CCN(Cc2nnsc2N)C1 ZINC000235762049 345851761 /nfs/dbraw/zinc/85/17/61/345851761.db2.gz OASZKUUVNTZJGU-QMMMGPOBSA-N 0 0 214.294 0.077 10 0 BCAERN Nc1ncnc(Cl)c1C#Cc1cccnn1 ZINC000219130746 345856810 /nfs/dbraw/zinc/85/68/10/345856810.db2.gz HDHYOINUFVALTL-UHFFFAOYSA-N 0 0 231.646 0.902 10 0 BCAERN O=C1N[C@@H](CO[C@@H]2CCCCO2)CO1 ZINC000143058094 345864483 /nfs/dbraw/zinc/86/44/83/345864483.db2.gz LTYVFQOKSNVPSR-JGVFFNPUSA-N 0 0 201.222 0.638 10 0 BCAERN O=C1N[C@@H](CO[C@H]2CCCCO2)CO1 ZINC000143058272 345864740 /nfs/dbraw/zinc/86/47/40/345864740.db2.gz LTYVFQOKSNVPSR-YUMQZZPRSA-N 0 0 201.222 0.638 10 0 BCAERN CC1CC(C(=O)N2C[C@H](CO)O[C@@H](C)C2)C1 ZINC000527304969 323096986 /nfs/dbraw/zinc/09/69/86/323096986.db2.gz SDXXMEDCNAIHKB-QONHTCSSSA-N 0 0 227.304 0.641 10 0 BCAERN COC(=O)c1ccc2nc(N)[nH]c(=O)c2c1 ZINC000169130979 345838531 /nfs/dbraw/zinc/83/85/31/345838531.db2.gz ZDWSPNAGJVUZNC-UHFFFAOYSA-N 0 0 219.200 0.292 10 0 BCAERN Nc1nc(Br)ccc1CO ZINC000307626692 345867258 /nfs/dbraw/zinc/86/72/58/345867258.db2.gz QTTCZUHBAQUDIE-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Nc1cccn(Cc2cnsn2)c1=O ZINC000306717983 537917026 /nfs/dbraw/zinc/91/70/26/537917026.db2.gz HAVGWVWZMIBXHQ-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12COCC2(C)C ZINC000306749359 537917044 /nfs/dbraw/zinc/91/70/44/537917044.db2.gz HVAKQZYJFVWXNS-VHSXEESVSA-N 0 0 200.234 0.744 10 0 BCAERN C[NH2+][C@](C)(C[C@H](C)n1cccn1)C(=O)[O-] ZINC000082800449 537923262 /nfs/dbraw/zinc/92/32/62/537923262.db2.gz DNQNCYFMRWABAB-WCBMZHEXSA-N 0 0 211.265 0.897 10 0 BCAERN Cc1nccn1[C@H](C)C[C@](C)([NH3+])C(=O)[O-] ZINC000082800232 537923116 /nfs/dbraw/zinc/92/31/16/537923116.db2.gz INAFNQDCEFLCKR-XCBNKYQSSA-N 0 0 211.265 0.945 10 0 BCAERN Cc1cc(=S)[nH]c(CS(C)(=O)=O)n1 ZINC000235791837 345905019 /nfs/dbraw/zinc/90/50/19/345905019.db2.gz IVVUHANUOUIZMU-UHFFFAOYSA-N 0 0 218.303 0.618 10 0 BCAERN C[NH2+][C@](C)(C[C@H](C)n1ccnc1)C(=O)[O-] ZINC000082800164 537923469 /nfs/dbraw/zinc/92/34/69/537923469.db2.gz KIVCNGIQSSVHJQ-WCBMZHEXSA-N 0 0 211.265 0.897 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cccc(Cl)n1 ZINC000185145809 187311308 /nfs/dbraw/zinc/31/13/08/187311308.db2.gz UAXNFSLSEWEFRV-NXEZZACHSA-N 0 0 242.706 0.663 10 0 BCAERN CCc1nnc(C)cc1C(=O)N1CC=CCN1 ZINC000628221401 345958175 /nfs/dbraw/zinc/95/81/75/345958175.db2.gz GZZHZXDTHVSQAR-UHFFFAOYSA-N 0 0 232.287 0.864 10 0 BCAERN [NH3+]CCc1nc[nH]c(=O)c1Br ZINC000166954100 345961517 /nfs/dbraw/zinc/96/15/17/345961517.db2.gz SGUIHHMYRKHMNY-UHFFFAOYSA-N 0 0 218.054 0.034 10 0 BCAERN O=C(CC[C@H]1CCOC1)N1CC=CCN1 ZINC000628222840 345962639 /nfs/dbraw/zinc/96/26/39/345962639.db2.gz HWQLDDMESZXVTI-JTQLQIEISA-N 0 0 210.277 0.706 10 0 BCAERN Cc1nc(Cl)nc2c1NC(=O)C[S@]2=O ZINC000235823082 345937297 /nfs/dbraw/zinc/93/72/97/345937297.db2.gz IQGFMOKFQJHXEV-CQSZACIVSA-N 0 0 231.664 0.498 10 0 BCAERN CC(=O)N[C@@H](C(=O)N1CC=CCN1)C(C)C ZINC000628218318 345947322 /nfs/dbraw/zinc/94/73/22/345947322.db2.gz AWHJXSQAFAACEZ-SNVBAGLBSA-N 0 0 225.292 0.050 10 0 BCAERN CC(=O)N[C@H](CC(C)C)C(=O)N1CC=CCN1 ZINC000628218828 345947686 /nfs/dbraw/zinc/94/76/86/345947686.db2.gz RVOANTQFBLLGHJ-LLVKDONJSA-N 0 0 239.319 0.440 10 0 BCAERN Cc1nccnc1CSC[C@@H](O)CO ZINC000601078661 346019963 /nfs/dbraw/zinc/01/99/63/346019963.db2.gz OFWLBTHKIQNRBS-QMMMGPOBSA-N 0 0 214.290 0.371 10 0 BCAERN CC(=O)CC(=O)NCCc1ccccn1 ZINC000019478033 187313477 /nfs/dbraw/zinc/31/34/77/187313477.db2.gz NNUMHQBNRUCUEV-UHFFFAOYSA-N 0 0 206.245 0.719 10 0 BCAERN COC[C@@H](CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)OC ZINC000300574192 346035790 /nfs/dbraw/zinc/03/57/90/346035790.db2.gz SWDRXBPNDWTQRS-LMLFDSFASA-N 0 0 227.304 0.810 10 0 BCAERN Cc1nn(C)c2c1nc(S)n2N(C)C ZINC000148657252 346038841 /nfs/dbraw/zinc/03/88/41/346038841.db2.gz OEIUFSUWHMAVOS-UHFFFAOYSA-N 0 0 211.294 0.565 10 0 BCAERN Cc1cn(C)nc1C[C@@H](O)c1cn[nH]c1 ZINC000723965728 537942417 /nfs/dbraw/zinc/94/24/17/537942417.db2.gz XBKOIBBKDWFMGS-SNVBAGLBSA-N 0 0 206.249 0.728 10 0 BCAERN CC1(CS(=O)CC2(C)COC2)COC1 ZINC000096018395 346092896 /nfs/dbraw/zinc/09/28/96/346092896.db2.gz SWJHSMBPLKNKAV-UHFFFAOYSA-N 0 0 218.318 0.808 10 0 BCAERN CNS(=O)(=O)c1occc1-c1ncccn1 ZINC000675054601 537947440 /nfs/dbraw/zinc/94/74/40/537947440.db2.gz RUSKWIKDNRJBRY-UHFFFAOYSA-N 0 0 239.256 0.645 10 0 BCAERN Cc1ccn(CC(=O)N[C@H]2C[C@H]2C)c(=O)c1 ZINC000194568487 187316346 /nfs/dbraw/zinc/31/63/46/187316346.db2.gz WUQXTSHNKCOEDM-ZJUUUORDSA-N 0 0 220.272 0.681 10 0 BCAERN C[C@H](c1ccc2c(c1)OCO2)S(N)(=O)=O ZINC000669375568 537953955 /nfs/dbraw/zinc/95/39/55/537953955.db2.gz NJGAJQVCAXEWQL-ZCFIWIBFSA-N 0 0 229.257 0.765 10 0 BCAERN Cc1ncc(C(=O)N2CC=CCN2)s1 ZINC000628224792 346171781 /nfs/dbraw/zinc/17/17/81/346171781.db2.gz AVKCEXFAPVKFJD-UHFFFAOYSA-N 0 0 209.274 0.968 10 0 BCAERN Cc1ccc(C(=O)N2CC=CCN2)c(=O)[nH]1 ZINC000628224968 346171803 /nfs/dbraw/zinc/17/18/03/346171803.db2.gz HTKKNFYNWUCOJL-UHFFFAOYSA-N 0 0 219.244 0.612 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)N2CC=CCN2)c1 ZINC000628226132 346172741 /nfs/dbraw/zinc/17/27/41/346172741.db2.gz BEXYLQQYDBUGTL-UHFFFAOYSA-N 0 0 219.244 0.734 10 0 BCAERN CCC(=O)N[C@H]1CCC[C@@H]1C(N)=S ZINC000061885209 346172841 /nfs/dbraw/zinc/17/28/41/346172841.db2.gz IOKINZMVRXOMNC-BQBZGAKWSA-N 0 0 200.307 0.967 10 0 BCAERN NC(=S)[C@@H]1CCC[C@@H]1NC(=O)C1CC1 ZINC000061886013 346173015 /nfs/dbraw/zinc/17/30/15/346173015.db2.gz LWAMPLUUHYIVGY-SFYZADRCSA-N 0 0 212.318 0.967 10 0 BCAERN CC(=O)N1CCC[C@@H](C(=O)N2CC=CCN2)C1 ZINC000628226380 346173130 /nfs/dbraw/zinc/17/31/30/346173130.db2.gz LRJPZGCYFDMNKX-LLVKDONJSA-N 0 0 237.303 0.148 10 0 BCAERN COC(=O)C1(C[C@H]2CO2)CCS(=O)(=O)CC1 ZINC000669372624 537950250 /nfs/dbraw/zinc/95/02/50/537950250.db2.gz TYVVTDDZXYRMAF-QMMMGPOBSA-N 0 0 248.300 0.143 10 0 BCAERN CCc1csc(-n2cnc(CN)n2)n1 ZINC000061895212 346175062 /nfs/dbraw/zinc/17/50/62/346175062.db2.gz XWXQUSMTLLTJOA-UHFFFAOYSA-N 0 0 209.278 0.745 10 0 BCAERN COc1ccccc1OCC(=O)N1CC=CCN1 ZINC000628227338 346175459 /nfs/dbraw/zinc/17/54/59/346175459.db2.gz BWKVPNNRWASLAO-UHFFFAOYSA-N 0 0 248.282 0.977 10 0 BCAERN OCc1cnc(N2CCCOCC2)s1 ZINC000061936892 346177081 /nfs/dbraw/zinc/17/70/81/346177081.db2.gz XRBMVGZMPZTSTM-UHFFFAOYSA-N 0 0 214.290 0.862 10 0 BCAERN O=C(CC[C@@H]1CCCO1)N1CC=CCN1 ZINC000628225643 346177254 /nfs/dbraw/zinc/17/72/54/346177254.db2.gz IXBJQIFRZSJWPD-JTQLQIEISA-N 0 0 210.277 0.849 10 0 BCAERN C=Cc1nc([C@@H]2CCS(=O)(=O)C2)no1 ZINC000149745074 346152039 /nfs/dbraw/zinc/15/20/39/346152039.db2.gz KSEWBIMRVLGBSS-ZCFIWIBFSA-N 0 0 214.246 0.615 10 0 BCAERN COc1cc(CSC[C@@H](O)CO)sn1 ZINC000401079469 346158625 /nfs/dbraw/zinc/15/86/25/346158625.db2.gz MOLJRXDHXNLVDQ-LURJTMIESA-N 0 0 235.330 0.738 10 0 BCAERN CCOC(=O)N1CCC[C@H](c2nnn[n-]2)C1 ZINC000034117176 346199211 /nfs/dbraw/zinc/19/92/11/346199211.db2.gz WQNYOEOREWZPNE-ZETCQYMHSA-N 0 0 225.252 0.536 10 0 BCAERN NC(=O)CNc1nc(F)c(F)cc1F ZINC000236197289 346206355 /nfs/dbraw/zinc/20/63/55/346206355.db2.gz HIAQLHIOIGTPSK-UHFFFAOYSA-N 0 0 205.139 0.396 10 0 BCAERN CNS(=O)(=O)Cc1cnc2ccccc2n1 ZINC000669375511 537956309 /nfs/dbraw/zinc/95/63/09/537956309.db2.gz MHHLMVZHQLNXFL-UHFFFAOYSA-N 0 0 237.284 0.679 10 0 BCAERN CONS(=O)(=O)c1ccc(C)s1 ZINC000062139400 346206812 /nfs/dbraw/zinc/20/68/12/346206812.db2.gz MLKXRJGQRRXAER-UHFFFAOYSA-N 0 0 207.276 0.896 10 0 BCAERN NC(=O)CCNc1nc(F)c(F)cc1F ZINC000236204195 346209989 /nfs/dbraw/zinc/20/99/89/346209989.db2.gz TXRPIQSPYQPOKN-UHFFFAOYSA-N 0 0 219.166 0.786 10 0 BCAERN Nc1ccn(C[C@@H]2C[C@@H]3COC[C@@H]3O2)n1 ZINC000724588361 537956468 /nfs/dbraw/zinc/95/64/68/537956468.db2.gz ZMIQWGUPLIHBBF-VGMNWLOBSA-N 0 0 209.249 0.269 10 0 BCAERN NC(=O)c1c(N)nsc1N1CCCC1 ZINC000236245295 346213172 /nfs/dbraw/zinc/21/31/72/346213172.db2.gz WGSBNZAGQFWLBX-UHFFFAOYSA-N 0 0 212.278 0.424 10 0 BCAERN CN(C(N)=O)c1cccc(C(N)=S)c1 ZINC000061952175 346183165 /nfs/dbraw/zinc/18/31/65/346183165.db2.gz FWJGSDLXMPEMKR-UHFFFAOYSA-N 0 0 209.274 0.836 10 0 BCAERN Cn1nnc(Br)c1CCO ZINC000236079188 346189690 /nfs/dbraw/zinc/18/96/90/346189690.db2.gz SCFBROUZMCXNDS-UHFFFAOYSA-N 0 0 206.043 0.112 10 0 BCAERN Cn1nnc(C[C@@H]2CCCCCC2=O)n1 ZINC000236128049 346193860 /nfs/dbraw/zinc/19/38/60/346193860.db2.gz NQVPEGRJHLSSSL-QMMMGPOBSA-N 0 0 208.265 0.902 10 0 BCAERN CNS(=O)(=O)Cc1ccc(C)nc1 ZINC000669375856 537957476 /nfs/dbraw/zinc/95/74/76/537957476.db2.gz WYIBCOCQPDFVDI-UHFFFAOYSA-N 0 0 200.263 0.439 10 0 BCAERN NC1N=NC(=S)N1CC[C@@H]1CCOC1 ZINC000236363983 346232260 /nfs/dbraw/zinc/23/22/60/346232260.db2.gz WDVUOQNZANOVKR-ZCFIWIBFSA-N 0 0 214.294 0.576 10 0 BCAERN NNc1cc(Sc2ncc[nH]2)ncn1 ZINC000236275858 346217937 /nfs/dbraw/zinc/21/79/37/346217937.db2.gz BSXTYNYTIZVQIC-UHFFFAOYSA-N 0 0 208.250 0.637 10 0 BCAERN NS(=O)(=O)Nc1c(Cl)ncnc1Cl ZINC000236285467 346220480 /nfs/dbraw/zinc/22/04/80/346220480.db2.gz GILKNPSULFQKCE-UHFFFAOYSA-N 0 0 243.075 0.399 10 0 BCAERN NS(=O)(=O)Nc1ncnc(Cl)c1Cl ZINC000236286106 346221475 /nfs/dbraw/zinc/22/14/75/346221475.db2.gz KBPIHRNFZDEKIP-UHFFFAOYSA-N 0 0 243.075 0.399 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1Cl ZINC000236308149 346223993 /nfs/dbraw/zinc/22/39/93/346223993.db2.gz KFCDPXUVHGJPOH-YUMQZZPRSA-N 0 0 233.626 0.924 10 0 BCAERN Nn1c(=S)[nH]nc1[C@@H]1CCCOC1 ZINC000062238350 346225537 /nfs/dbraw/zinc/22/55/37/346225537.db2.gz PCBYPSSQHJNCKU-RXMQYKEDSA-N 0 0 200.267 0.548 10 0 BCAERN CNS(=O)(=O)[C@H]1C[C@@H](OC)C12CCC2 ZINC000669376217 537961915 /nfs/dbraw/zinc/96/19/15/537961915.db2.gz JVWDJNGBDFKMRW-SFYZADRCSA-N 0 0 219.306 0.493 10 0 BCAERN OC[C@H](O)CNc1nc(F)c(F)cc1F ZINC000236495954 346244788 /nfs/dbraw/zinc/24/47/88/346244788.db2.gz WYQUAXNNRPQIOO-SCSAIBSYSA-N 0 0 222.166 0.264 10 0 BCAERN O=S1(=O)CCCN1Cc1ccc(Cl)nn1 ZINC000167418318 346245454 /nfs/dbraw/zinc/24/54/54/346245454.db2.gz QGLNJCDSJQDWET-UHFFFAOYSA-N 0 0 247.707 0.666 10 0 BCAERN O=Cc1cc(N2C[C@@H](O)[C@H](O)C2)cs1 ZINC000236535807 346247264 /nfs/dbraw/zinc/24/72/64/346247264.db2.gz NYNFIRUZKLXUKI-RKDXNWHRSA-N 0 0 213.258 0.102 10 0 BCAERN COc1nccnc1[C@@]1(O)CCSC1 ZINC000167463786 346250784 /nfs/dbraw/zinc/25/07/84/346250784.db2.gz CJGNHTIBGVLIDI-SECBINFHSA-N 0 0 212.274 0.810 10 0 BCAERN Cc1nc(Cn2cnc(CN)n2)cs1 ZINC000167463311 346250919 /nfs/dbraw/zinc/25/09/19/346250919.db2.gz CXQFNHPYXLNJBU-UHFFFAOYSA-N 0 0 209.278 0.550 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1cc(C#N)ncn1 ZINC000389415991 346253980 /nfs/dbraw/zinc/25/39/80/346253980.db2.gz UVLRMLIYTHNAPB-IONNQARKSA-N 0 0 204.233 0.938 10 0 BCAERN CC(C)[C@H](C)N(C)C(=O)c1nonc1N ZINC000054420145 187317866 /nfs/dbraw/zinc/31/78/66/187317866.db2.gz DDAIZIRAQMSTRH-LURJTMIESA-N 0 0 212.253 0.768 10 0 BCAERN Cc1cccc(C(=O)N2CCO[C@@H](CO)C2)c1 ZINC000168391040 179010306 /nfs/dbraw/zinc/01/03/06/179010306.db2.gz OFJUFSWIWFNEHJ-GFCCVEGCSA-N 0 0 235.283 0.828 10 0 BCAERN CO[C@@H]1CC(=O)CC[C@@H](C)OC(=O)C[C@@H]1O ZINC000034428618 346279525 /nfs/dbraw/zinc/27/95/25/346279525.db2.gz RKWVKFFFOYCNSI-FKTZTGRPSA-N 0 0 230.260 0.437 10 0 biogenic,in-vitro BCAERN Cc1cc(N)nn1CCO[C@H]1CCOC1 ZINC000724967312 537966780 /nfs/dbraw/zinc/96/67/80/537966780.db2.gz UQOCVZSSXWSZLE-VIFPVBQESA-N 0 0 211.265 0.579 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cnc[nH]1 ZINC000673903122 488310884 /nfs/dbraw/zinc/31/08/84/488310884.db2.gz ADLIWBGKNSAHSO-YUMQZZPRSA-N 0 0 209.249 0.443 10 0 BCAERN CC(=O)NC1CCN(S(=O)(=O)C(C)C)CC1 ZINC000026377244 187319779 /nfs/dbraw/zinc/31/97/79/187319779.db2.gz AUBSEUYKEWJNPV-UHFFFAOYSA-N 0 0 248.348 0.325 10 0 BCAERN CN(C)CC(=O)N1CCc2c1cccc2N ZINC000669378601 537969057 /nfs/dbraw/zinc/96/90/57/537969057.db2.gz IVISRLMJQKYARR-UHFFFAOYSA-N 0 0 219.288 0.720 10 0 BCAERN CCOC(=O)Cn1nnc2cc(N)ccc21 ZINC000146379992 537969271 /nfs/dbraw/zinc/96/92/71/537969271.db2.gz HBURIWCVRWVJBC-UHFFFAOYSA-N 0 0 220.232 0.577 10 0 BCAERN CC(C)(C)OC(=O)CN1CCNC1=O ZINC000148683571 346405484 /nfs/dbraw/zinc/40/54/84/346405484.db2.gz ZDCJFNKGFYHJHN-UHFFFAOYSA-N 0 0 200.238 0.353 10 0 BCAERN O=C([O-])C1CN([C@@H]2C[C@H]3CCCC[N@@H+]3C2)C1 ZINC000725241221 537976488 /nfs/dbraw/zinc/97/64/88/537976488.db2.gz BTXRLDAIVKHJRK-GHMZBOCLSA-N 0 0 224.304 0.630 10 0 BCAERN CC(C)N1CCC(=O)[C@@H](Br)C1=O ZINC000148718813 346417831 /nfs/dbraw/zinc/41/78/31/346417831.db2.gz RWVJOXPZLVHLSQ-SSDOTTSWSA-N 0 0 234.093 0.960 10 0 BCAERN Nc1nc(NC[C@H]2CSCCS2)n[nH]1 ZINC000229656948 346448394 /nfs/dbraw/zinc/44/83/94/346448394.db2.gz ZOASKZYCOVILOI-YFKPBYRVSA-N 0 0 231.350 0.647 10 0 BCAERN Cc1cccc(CNS(=O)(=O)CCCO)c1 ZINC000057534238 179095218 /nfs/dbraw/zinc/09/52/18/179095218.db2.gz BTEXNFXRXPVVGM-UHFFFAOYSA-N 0 0 243.328 0.797 10 0 BCAERN C[C@H]1CN(C(=O)CCNC(N)=O)CCS1 ZINC000170901543 346476097 /nfs/dbraw/zinc/47/60/97/346476097.db2.gz AKXSMVAZLFTZDG-ZETCQYMHSA-N 0 0 231.321 0.009 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000387820677 347098426 /nfs/dbraw/zinc/09/84/26/347098426.db2.gz MEPOZOWGOHIBND-GRYCIOLGSA-N 0 0 241.331 0.888 10 0 BCAERN COCC[C@@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300808782 346538179 /nfs/dbraw/zinc/53/81/79/346538179.db2.gz FOJSTEOWTXPLNT-VLEAKVRGSA-N 0 0 227.304 0.546 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCCCc1nnc[nH]1 ZINC000163884623 346580965 /nfs/dbraw/zinc/58/09/65/346580965.db2.gz CIZWPVUXPIUCCG-SCZZXKLOSA-N 0 0 238.291 0.279 10 0 BCAERN C[C@@H]1C[NH+]=C(NCCn2ccnn2)S1 ZINC000163912953 346582127 /nfs/dbraw/zinc/58/21/27/346582127.db2.gz WKEPVWZPMQCYRW-SSDOTTSWSA-N 0 0 211.294 0.359 10 0 BCAERN COc1cccc(N(C)S(N)(=O)=O)c1 ZINC000163932524 346583329 /nfs/dbraw/zinc/58/33/29/346583329.db2.gz TXAVIDXXCJNIBY-UHFFFAOYSA-N 0 0 216.262 0.335 10 0 BCAERN NS(=O)(=O)Nc1ccc2c(c1)OCO2 ZINC000163934569 346583618 /nfs/dbraw/zinc/58/36/18/346583618.db2.gz RBTMVDHFFFOWTF-UHFFFAOYSA-N 0 0 216.218 0.031 10 0 BCAERN CCOc1ccccc1NS(N)(=O)=O ZINC000163936469 346583856 /nfs/dbraw/zinc/58/38/56/346583856.db2.gz FOBPQDSQMOUOGS-UHFFFAOYSA-N 0 0 216.262 0.701 10 0 BCAERN Cc1cccc(N2CC[C@](O)(c3cn[nH]n3)C2)n1 ZINC000284548157 179124059 /nfs/dbraw/zinc/12/40/59/179124059.db2.gz NNBXAVHDSNPRHW-GFCCVEGCSA-N 0 0 245.286 0.606 10 0 BCAERN COC[C@@H](C)NC(=S)Nc1cn[nH]c1 ZINC000164193540 346594788 /nfs/dbraw/zinc/59/47/88/346594788.db2.gz MVEMHKGBFPJDQZ-ZCFIWIBFSA-N 0 0 214.294 0.731 10 0 BCAERN CNC(=O)[C@H](C)OC1CCC(O)CC1 ZINC000164192072 346595087 /nfs/dbraw/zinc/59/50/87/346595087.db2.gz ARRIJTLQIXIDNV-UEJVZZJDSA-N 0 0 201.266 0.441 10 0 BCAERN O=C([C@H]1CSCN1)N1CCCCO1 ZINC000164307128 346599947 /nfs/dbraw/zinc/59/99/47/346599947.db2.gz PONVXUGDBACUTK-SSDOTTSWSA-N 0 0 202.279 0.203 10 0 BCAERN Nc1nc(C(=O)N2CCCCO2)cs1 ZINC000164317608 346600563 /nfs/dbraw/zinc/60/05/63/346600563.db2.gz RQXOVBTVQANUQQ-UHFFFAOYSA-N 0 0 213.262 0.893 10 0 BCAERN COC(=O)[C@H]1OC12CCC(OC)CC2 ZINC000164347785 346601611 /nfs/dbraw/zinc/60/16/11/346601611.db2.gz CIRGDBGRDWTSJP-CCNFQMFXSA-N 0 0 200.234 0.886 10 0 BCAERN COC1CCC([NH+]2CC(C(=O)[O-])C2)CC1 ZINC000164343744 346601774 /nfs/dbraw/zinc/60/17/74/346601774.db2.gz CZVLJLDSCKKWMX-UHFFFAOYSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@]1(C(=O)NCC(N)=S)CCCS1 ZINC000164666313 346615421 /nfs/dbraw/zinc/61/54/21/346615421.db2.gz OWJFCWQYYHADHO-MRVPVSSYSA-N 0 0 218.347 0.674 10 0 BCAERN CCOC(=O)C1=NN=C2C=CC=CN2[C@@H]1O ZINC000585656038 346653167 /nfs/dbraw/zinc/65/31/67/346653167.db2.gz YZQTYYBTXLURMI-SECBINFHSA-N 0 0 221.216 0.022 10 0 BCAERN COc1ccc(Br)nc1C(N)=O ZINC000585681298 346653746 /nfs/dbraw/zinc/65/37/46/346653746.db2.gz RUNBHYYVPJYZNN-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN C[C@H](O)CNC(=O)[C@]1(C)CCCS1 ZINC000164775873 346625028 /nfs/dbraw/zinc/62/50/28/346625028.db2.gz YRCJJWGZQDKLEC-CBAPKCEASA-N 0 0 203.307 0.769 10 0 BCAERN C[C@]1(C(=O)N2CC(CO)C2)CCCS1 ZINC000164792547 346626123 /nfs/dbraw/zinc/62/61/23/346626123.db2.gz STTTVGUWYOYCDO-SNVBAGLBSA-N 0 0 215.318 0.723 10 0 BCAERN C[C@@H]1C[C@@H](C)SC(NCC(N)=O)=N1 ZINC000164947730 346634242 /nfs/dbraw/zinc/63/42/42/346634242.db2.gz LWOJHXITORSHJD-PHDIDXHHSA-N 0 0 201.295 0.331 10 0 BCAERN Cc1ccc([C@H]2C[C@H]2S(N)(=O)=O)o1 ZINC000402829310 346642951 /nfs/dbraw/zinc/64/29/51/346642951.db2.gz KSAKFGOHURTHBA-HTRCEHHLSA-N 0 0 201.247 0.732 10 0 BCAERN O=C(Cn1cc(Cl)cnc1=O)C1CC1 ZINC000168189475 346729669 /nfs/dbraw/zinc/72/96/69/346729669.db2.gz NOXXFJMVHYULLQ-UHFFFAOYSA-N 0 0 212.636 0.876 10 0 BCAERN Cc1cccc(N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000019813167 179155383 /nfs/dbraw/zinc/15/53/83/179155383.db2.gz SQJKHUISOCZULR-SECBINFHSA-N 0 0 226.301 0.989 10 0 BCAERN O=C1CCN(CC(F)(F)C(F)F)C1=O ZINC000230689401 346755083 /nfs/dbraw/zinc/75/50/83/346755083.db2.gz VWQVBVFATHGHTP-UHFFFAOYSA-N 0 0 213.130 0.688 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@H]1COCCN1 ZINC000252173558 133648909 /nfs/dbraw/zinc/64/89/09/133648909.db2.gz OMGZFASLDCWDOK-OPRDCNLKSA-N 0 0 212.293 0.280 10 0 BCAERN C[C@H]1C[C@H](NC(=O)[C@@H](N)CC(N)=O)C[C@@H](C)C1 ZINC000252088153 133649072 /nfs/dbraw/zinc/64/90/72/133649072.db2.gz GTVVQECNNJTAME-JLIMGVALSA-N 0 0 241.335 0.130 10 0 BCAERN CC(C)NS(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000679281960 488328974 /nfs/dbraw/zinc/32/89/74/488328974.db2.gz HECGWFKCDSYQCV-RKDXNWHRSA-N 0 0 236.337 0.122 10 0 BCAERN CNS(=O)(=O)CC[C@@H]1C[C@H]1C1CC1 ZINC000669380309 537987139 /nfs/dbraw/zinc/98/71/39/537987139.db2.gz WYUJPPLWRRULFO-BDAKNGLRSA-N 0 0 203.307 0.972 10 0 BCAERN Cc1cc(C)c(C(=O)N2CCN(C)C(=O)C2)[nH]1 ZINC000128469852 347220740 /nfs/dbraw/zinc/22/07/40/347220740.db2.gz WWMJQEFAKOYPJK-UHFFFAOYSA-N 0 0 235.287 0.546 10 0 BCAERN CN(C)[C@@H]1CC[N@@H+]([C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000250346281 362799425 /nfs/dbraw/zinc/79/94/25/362799425.db2.gz GMVCZGPDZAGXFQ-OPRDCNLKSA-N 0 0 212.293 0.486 10 0 BCAERN Nc1cnn(CC2CC2)c(=O)c1Br ZINC000167826114 347243259 /nfs/dbraw/zinc/24/32/59/347243259.db2.gz GQIDJOCJTJPOCR-UHFFFAOYSA-N 0 0 244.092 0.998 10 0 BCAERN C[NH+](C)CCn1ncc(N)c(Cl)c1=O ZINC000167827029 347243275 /nfs/dbraw/zinc/24/32/75/347243275.db2.gz YATHBPRAMXZZFP-UHFFFAOYSA-N 0 0 216.672 0.041 10 0 BCAERN CCCn1ncc(N)c(Br)c1=O ZINC000167825887 347243645 /nfs/dbraw/zinc/24/36/45/347243645.db2.gz OVUFJJXIYNJXJA-UHFFFAOYSA-N 0 0 232.081 0.998 10 0 BCAERN COC(=O)[C@@H]1C[S@](=O)[C@H]2CCCC[C@@H]2N1 ZINC000250365191 362800818 /nfs/dbraw/zinc/80/08/18/362800818.db2.gz JFPDBXUQBPSNLC-MLPKBAJKSA-N 0 0 231.317 0.191 10 0 BCAERN COC(=O)[C@@H]1C[S@](=O)[C@@H]2CCCC[C@H]2N1 ZINC000250365197 362800826 /nfs/dbraw/zinc/80/08/26/362800826.db2.gz JFPDBXUQBPSNLC-VATYZOEFSA-N 0 0 231.317 0.191 10 0 BCAERN CO[C@@H]([C@@H](C)NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000388278627 347286628 /nfs/dbraw/zinc/28/66/28/347286628.db2.gz KOGXHPGXNGFGSR-HDBBIHSSSA-N 0 0 240.303 0.052 10 0 BCAERN C[N@H+]([C@@H]1CCOC1)[C@H]1CCC[C@H]1C(=O)[O-] ZINC000250391546 362802577 /nfs/dbraw/zinc/80/25/77/362802577.db2.gz KXLCUZJXWLHLEZ-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN O=S1(=O)CC2(C1)NCCc1ccoc12 ZINC000725242856 537988457 /nfs/dbraw/zinc/98/84/57/537988457.db2.gz BFJCTJKXZRDRMA-UHFFFAOYSA-N 0 0 213.258 0.049 10 0 BCAERN CC(C)S(=O)(=O)NC[C@@H](N)C(F)(F)F ZINC000669380614 537989014 /nfs/dbraw/zinc/98/90/14/537989014.db2.gz RXQCJIABBVDRFI-RXMQYKEDSA-N 0 0 234.243 0.204 10 0 BCAERN C[C@@H](O)c1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000675055301 537989295 /nfs/dbraw/zinc/98/92/95/537989295.db2.gz ZRRMKUUYCGEJKC-HRDYMLBCSA-N 0 0 239.275 0.659 10 0 BCAERN Cc1cccc2c1N(C(=O)[C@@H](C)NC(N)=O)CC2 ZINC000179561192 179218539 /nfs/dbraw/zinc/21/85/39/179218539.db2.gz MPWUNRPBIOBURY-SECBINFHSA-N 0 0 247.298 0.941 10 0 BCAERN Cc1cccc2c1N(CCO)C(=O)C2=O ZINC000041043271 179218765 /nfs/dbraw/zinc/21/87/65/179218765.db2.gz DUHDNSLPGUMQBK-UHFFFAOYSA-N 0 0 205.213 0.517 10 0 BCAERN CN(C)Nc1nc(Cl)nc2n[nH]cc21 ZINC000149623297 347382002 /nfs/dbraw/zinc/38/20/02/347382002.db2.gz DWWFLUMMMVIFNB-UHFFFAOYSA-N 0 0 212.644 0.895 10 0 BCAERN COC(C)(C)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000170962257 347386018 /nfs/dbraw/zinc/38/60/18/347386018.db2.gz DRMPHOLJGZDCJB-JTQLQIEISA-N 0 0 242.319 0.539 10 0 BCAERN O[C@@H]1CCOC[C@H]1OC[C@H]1CCOC1 ZINC000250840643 362824368 /nfs/dbraw/zinc/82/43/68/362824368.db2.gz LVZOMEXNEOQWKG-IVZWLZJFSA-N 0 0 202.250 0.189 10 0 BCAERN CCCCOC[C@H](O)CN1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000193254360 347393867 /nfs/dbraw/zinc/39/38/67/347393867.db2.gz QNQMBNRDAYJEEU-BBBLOLIVSA-N 0 0 241.287 0.169 10 0 BCAERN CCCCOC[C@H](O)CN1C(=O)C[C@H](C)C1=O ZINC000193253850 347393955 /nfs/dbraw/zinc/39/39/55/347393955.db2.gz LGXOXYGYEAQLOD-VHSXEESVSA-N 0 0 243.303 0.559 10 0 BCAERN CCCCOC[C@H](O)CN1C(=O)CCCC1=O ZINC000193253303 347394376 /nfs/dbraw/zinc/39/43/76/347394376.db2.gz YELBTVGXNWAVMX-SNVBAGLBSA-N 0 0 243.303 0.703 10 0 BCAERN C[C@H](CN1CC[N@@H+]2CCC[C@H]2C1)C(=O)[O-] ZINC000251051046 362834802 /nfs/dbraw/zinc/83/48/02/362834802.db2.gz AKXPNBNNCPJMNX-ZJUUUORDSA-N 0 0 212.293 0.487 10 0 BCAERN C[C@H]([C@H](C)O)[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251072040 362835756 /nfs/dbraw/zinc/83/57/56/362835756.db2.gz SRFQHGDNNADMLT-VGMNWLOBSA-N 0 0 201.266 0.695 10 0 BCAERN CC1(C)C[C@@H]([NH3+])[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000199851893 347435809 /nfs/dbraw/zinc/43/58/09/347435809.db2.gz WMLWKMCEFYZLTC-RQJHMYQMSA-N 0 0 215.273 0.623 10 0 BCAERN COC(=O)[C@@H](C)n1nnc([Si](C)(C)C)c1C ZINC000203751152 347439722 /nfs/dbraw/zinc/43/97/22/347439722.db2.gz DJVZYVIBOZRNJD-MRVPVSSYSA-N 0 0 241.367 0.866 10 0 BCAERN COc1cccc(NC(=O)[C@H]2CNC(=O)C2)n1 ZINC000616945474 347515498 /nfs/dbraw/zinc/51/54/98/347515498.db2.gz YNFIWYYAVFQAKP-SSDOTTSWSA-N 0 0 235.243 0.165 10 0 BCAERN C[C@H](c1nccs1)n1cnnc1CO ZINC000149774787 347516398 /nfs/dbraw/zinc/51/63/98/347516398.db2.gz WHFDNXMVHFXHCI-ZCFIWIBFSA-N 0 0 210.262 0.836 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000616973672 347544781 /nfs/dbraw/zinc/54/47/81/347544781.db2.gz AOWGPWVEJDYPTH-LMLFDSFASA-N 0 0 234.299 0.593 10 0 BCAERN O=C(N[C@H]1CCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000616973966 347544881 /nfs/dbraw/zinc/54/48/81/347544881.db2.gz FLOVPORKMWOUAT-KZVJFYERSA-N 0 0 208.261 0.037 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)cs1 ZINC000616957280 347530744 /nfs/dbraw/zinc/53/07/44/347530744.db2.gz MNXZGMPCKCQKOL-MRVPVSSYSA-N 0 0 224.285 0.675 10 0 BCAERN CC1(C)CCC[C@@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616959547 347531873 /nfs/dbraw/zinc/53/18/73/347531873.db2.gz SQZOGLXZLLJPIE-RKDXNWHRSA-N 0 0 224.304 0.817 10 0 BCAERN CC(C)C[C@H](C)C(=O)N[C@@H]1CCNC1=O ZINC000616958701 347532589 /nfs/dbraw/zinc/53/25/89/347532589.db2.gz HCFFAQCHUGFMNL-DTWKUNHWSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1ccccc1OCC(=O)N[C@@H]1CCNC1=O ZINC000616973092 347552552 /nfs/dbraw/zinc/55/25/52/347552552.db2.gz QFGYXCSGYSBPDU-SNVBAGLBSA-N 0 0 248.282 0.379 10 0 BCAERN O=C(COc1ccccc1)N[C@@H]1CCNC1=O ZINC000616973178 347552751 /nfs/dbraw/zinc/55/27/51/347552751.db2.gz ROJFSXGXVSAVGW-SNVBAGLBSA-N 0 0 234.255 0.070 10 0 BCAERN Cc1ccc(C)c(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616973203 347552830 /nfs/dbraw/zinc/55/28/30/347552830.db2.gz SDUFIWYSSQXQFA-LLVKDONJSA-N 0 0 232.283 0.922 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)[C@@H]2CCS(=O)(=O)C2)O1 ZINC000149947522 347573827 /nfs/dbraw/zinc/57/38/27/347573827.db2.gz VADZATXTNCCAKF-IWSPIJDZSA-N 0 0 232.301 0.558 10 0 BCAERN O=C(CCc1ccccc1O)N[C@@H]1CCNC1=O ZINC000616967652 347547488 /nfs/dbraw/zinc/54/74/88/347547488.db2.gz HSHPJIKUGOHJCH-SNVBAGLBSA-N 0 0 248.282 0.330 10 0 BCAERN Cc1ccc(F)cc1C(=O)N[C@@H]1CCNC1=O ZINC000616969261 347548926 /nfs/dbraw/zinc/54/89/26/347548926.db2.gz KBZLYDUSYOYLMI-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN O=C(CCc1ccco1)N[C@@H]1CCNC1=O ZINC000616969173 347548951 /nfs/dbraw/zinc/54/89/51/347548951.db2.gz IUANQMBVIGACIU-SECBINFHSA-N 0 0 222.244 0.217 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)c(C)s1 ZINC000616968976 347549149 /nfs/dbraw/zinc/54/91/49/347549149.db2.gz GRUZUWUAEQWZAX-SECBINFHSA-N 0 0 238.312 0.983 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H]1CCNC1=O ZINC000616968811 347549170 /nfs/dbraw/zinc/54/91/70/347549170.db2.gz COIIJJSPEVUNMZ-SSDOTTSWSA-N 0 0 208.217 0.206 10 0 BCAERN O=C(c1cncnc1)[C@@H]1CCS(=O)(=O)C1 ZINC000149882695 347549770 /nfs/dbraw/zinc/54/97/70/347549770.db2.gz RVEOSPLWPAPSGS-SSDOTTSWSA-N 0 0 226.257 0.094 10 0 BCAERN COCc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616971966 347550379 /nfs/dbraw/zinc/55/03/79/347550379.db2.gz ZIVSHEPEDLBNKZ-LLVKDONJSA-N 0 0 248.282 0.451 10 0 BCAERN Cc1ccc(CC(=O)N[C@@H]2CCNC2=O)cc1C ZINC000616971079 347550723 /nfs/dbraw/zinc/55/07/23/347550723.db2.gz MEOWWPMDCAKHDE-GFCCVEGCSA-N 0 0 246.310 0.851 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000616972387 347551128 /nfs/dbraw/zinc/55/11/28/347551128.db2.gz FLOVPORKMWOUAT-RYPBNFRJSA-N 0 0 208.261 0.037 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cccc(O)c1 ZINC000616972899 347551922 /nfs/dbraw/zinc/55/19/22/347551922.db2.gz OJHHPDUQZJEGPL-SECBINFHSA-N 0 0 220.228 0.011 10 0 BCAERN CCOc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616972562 347552018 /nfs/dbraw/zinc/55/20/18/347552018.db2.gz INQFKYGPHPNSJF-LLVKDONJSA-N 0 0 248.282 0.704 10 0 BCAERN Cc1ccccc1S(=O)(=O)NCC(N)=S ZINC000041290633 179315254 /nfs/dbraw/zinc/31/52/54/179315254.db2.gz BYUGMIDOFCKXJW-UHFFFAOYSA-N 0 0 244.341 0.559 10 0 BCAERN CCCOC[C@H]1C[C@H](C(C)=O)C(=O)O1 ZINC000196498143 347910423 /nfs/dbraw/zinc/91/04/23/347910423.db2.gz FXYGTPNNEISVOF-RKDXNWHRSA-N 0 0 200.234 0.934 10 0 BCAERN Cc1ccc(N2CCOCC2=O)cc1C(N)=O ZINC000725244311 537996827 /nfs/dbraw/zinc/99/68/27/537996827.db2.gz LQFMNVAOLZHWSN-UHFFFAOYSA-N 0 0 234.255 0.457 10 0 BCAERN COC(=O)CN[C@@H]1CC[C@@H]2COCC[C@@H]2C1 ZINC000669381725 537997775 /nfs/dbraw/zinc/99/77/75/537997775.db2.gz SVXUOFJREJFQIU-GMTAPVOTSA-N 0 0 227.304 0.954 10 0 BCAERN COC(=O)C(=O)N1CCC[C@H](C(C)(C)O)C1 ZINC000616571043 348093777 /nfs/dbraw/zinc/09/37/77/348093777.db2.gz JKOFNBAUMJULBX-QMMMGPOBSA-N 0 0 229.276 0.169 10 0 BCAERN COCCN(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000669381862 537998300 /nfs/dbraw/zinc/99/83/00/537998300.db2.gz YDYIIORBTVKFEP-SECBINFHSA-N 0 0 249.307 0.223 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCC[C@H]2OC ZINC000669382257 538000067 /nfs/dbraw/zinc/00/00/67/538000067.db2.gz CLTKLSHWQATUGM-JEZHCXPESA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@@H](C)n1nnc(C)c1[Si](C)(C)C ZINC000203753467 348209991 /nfs/dbraw/zinc/20/99/91/348209991.db2.gz NIFHCUBMLXHORX-MRVPVSSYSA-N 0 0 241.367 0.866 10 0 BCAERN CC[C@H]([C@H](C)O)[C@H]1CCS(=O)(=O)C1 ZINC000251317590 362861864 /nfs/dbraw/zinc/86/18/64/362861864.db2.gz GCXJEIOQBJTWEC-XHNCKOQMSA-N 0 0 206.307 0.828 10 0 BCAERN Cc1nsc(OCC(=O)NC2CC2)n1 ZINC000725245295 538000511 /nfs/dbraw/zinc/00/05/11/538000511.db2.gz GOFXRGCGAYQRNN-UHFFFAOYSA-N 0 0 213.262 0.504 10 0 BCAERN CC(C)(C)[C@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000308830272 323179520 /nfs/dbraw/zinc/17/95/20/323179520.db2.gz SZFRAERPFFLCQS-RKDXNWHRSA-N 0 0 215.293 0.942 10 0 BCAERN Cc1cccnc1CSC[C@@H](O)CO ZINC000092856445 179386366 /nfs/dbraw/zinc/38/63/66/179386366.db2.gz MZVYRUVXULDZDF-VIFPVBQESA-N 0 0 213.302 0.976 10 0 BCAERN [NH3+][C@@H]1[C@@H]2CCCO[C@@H]2[C@H]1[N-]C(=O)C(F)(F)F ZINC000251420852 362874290 /nfs/dbraw/zinc/87/42/90/362874290.db2.gz SEYZQLMQKUTDBX-VZFHVOOUSA-N 0 0 238.209 0.170 10 0 BCAERN CC[C@]1(C(=O)OC)OC1(COC)COC ZINC000669382324 538000694 /nfs/dbraw/zinc/00/06/94/538000694.db2.gz GEAXCIYGIHAWGV-SNVBAGLBSA-N 0 0 218.249 0.370 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)C[C@H]1CCOC1 ZINC000669382271 538000840 /nfs/dbraw/zinc/00/08/40/538000840.db2.gz DDZDVNKENSEHDO-KHQFGBGNSA-N 0 0 200.234 0.744 10 0 BCAERN Cc1cccnc1N[C@@H]1CC(=O)N(C)C1=O ZINC000104871759 179395567 /nfs/dbraw/zinc/39/55/67/179395567.db2.gz ZCSDUBJQNIROFC-MRVPVSSYSA-N 0 0 219.244 0.559 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]1(C)c1cn(C)cn1 ZINC000669382114 538001928 /nfs/dbraw/zinc/00/19/28/538001928.db2.gz AJEXQUGUWLKXIM-NXEZZACHSA-N 0 0 210.233 0.597 10 0 BCAERN C[C@@H](CC(=O)[O-])N1CC[N@@H+]2CCC[C@H]2C1 ZINC000251458357 362878650 /nfs/dbraw/zinc/87/86/50/362878650.db2.gz CJWWHNXYWVVSID-UWVGGRQHSA-N 0 0 212.293 0.630 10 0 BCAERN COC(=O)[C@H](CC(C)C)N1CCOC[C@H]1CO ZINC000595718618 348327179 /nfs/dbraw/zinc/32/71/79/348327179.db2.gz WCBUXZWJOZUQBG-MNOVXSKESA-N 0 0 245.319 0.267 10 0 BCAERN CN([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCC1=O ZINC000037340357 348331308 /nfs/dbraw/zinc/33/13/08/348331308.db2.gz NVTRHUFTTJSCIV-RKDXNWHRSA-N 0 0 231.317 0.227 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CN2CCC1CC2 ZINC000251539625 362884666 /nfs/dbraw/zinc/88/46/66/362884666.db2.gz IUCWVCAKJSZYNC-WPRPVWTQSA-N 0 0 212.293 0.486 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@@H]2CCCC[C@H]2N1 ZINC000251636159 362893239 /nfs/dbraw/zinc/89/32/39/362893239.db2.gz FRCNSDXKZNSWAC-IWSPIJDZSA-N 0 0 203.307 0.704 10 0 BCAERN Cc1cccnc1N[C@H]1CC(=O)N(C)C1=O ZINC000036850749 179396131 /nfs/dbraw/zinc/39/61/31/179396131.db2.gz ZCSDUBJQNIROFC-QMMMGPOBSA-N 0 0 219.244 0.559 10 0 BCAERN C[C@@H]1CC[C@H](C)[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 ZINC000251757864 362907366 /nfs/dbraw/zinc/90/73/66/362907366.db2.gz KASYYIGIAJKCTC-HRDYMLBCSA-N 0 0 200.282 0.519 10 0 BCAERN C[C@@H]1C[N@H+]([C@@H]2CC[C@H]2C(=O)[O-])[C@H](C)CO1 ZINC000251776142 362912059 /nfs/dbraw/zinc/91/20/59/362912059.db2.gz VRLQRNPIOZTNGW-ZYUZMQFOSA-N 0 0 213.277 0.959 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1C[C@@H](C)N(C)C1 ZINC000251790919 362920469 /nfs/dbraw/zinc/92/04/69/362920469.db2.gz FWUGDOULLSYMGP-HLTSFMKQSA-N 0 0 200.282 0.484 10 0 BCAERN CCOC(=O)[C@@]1(CC)OC1(COC)COC ZINC000669382745 538004703 /nfs/dbraw/zinc/00/47/03/538004703.db2.gz LEQBXCSAAMJBFH-LLVKDONJSA-N 0 0 232.276 0.760 10 0 BCAERN S=C(NCc1ccccn1)N1CCOCC1 ZINC000243534824 348435597 /nfs/dbraw/zinc/43/55/97/348435597.db2.gz OFMDYILESMFSIS-UHFFFAOYSA-N 0 0 237.328 0.788 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]1(C)c1cn(C)cn1 ZINC000669382747 538005320 /nfs/dbraw/zinc/00/53/20/538005320.db2.gz LERHQMGJUGIWEX-GHMZBOCLSA-N 0 0 224.260 0.987 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCC[C@H]2OC ZINC000669382690 538005340 /nfs/dbraw/zinc/00/53/40/538005340.db2.gz IYBUDMLWTYTDAK-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1ccnc(S(N)(=O)=O)c1OC1CC1 ZINC000095723180 179464730 /nfs/dbraw/zinc/46/47/30/179464730.db2.gz PFULEARDVPDFFA-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN CCNC(=O)Cc1ccc2oc(=O)n(C)c2c1 ZINC000725246066 538006632 /nfs/dbraw/zinc/00/66/32/538006632.db2.gz QPASYEWSDVGDNP-UHFFFAOYSA-N 0 0 234.255 0.810 10 0 BCAERN CCOC(=O)[C@H](O)C(=O)Nc1ccccc1 ZINC000584657893 490178501 /nfs/dbraw/zinc/17/85/01/490178501.db2.gz COMGVYJUVCDUOB-SECBINFHSA-N 0 0 223.228 0.549 10 0 BCAERN Cc1ccoc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112655741 179508003 /nfs/dbraw/zinc/50/80/03/179508003.db2.gz LTVJLYVMPHQURZ-VIFPVBQESA-N 0 0 246.270 0.924 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCCOC2 ZINC000669383191 538008557 /nfs/dbraw/zinc/00/85/57/538008557.db2.gz GUVRAOOAJVXFIQ-NXEZZACHSA-N 0 0 200.234 0.888 10 0 BCAERN CC[C@@H]1COC[C@]12O[C@@]2(C)C(=O)OC ZINC000669383514 538008029 /nfs/dbraw/zinc/00/80/29/538008029.db2.gz ICPSHICLUWQQOT-JEZHCXPESA-N 0 0 200.234 0.744 10 0 BCAERN COC(=O)[C@H](C)N[C@H]1CO[C@@H](C2CC2)C1 ZINC000597116252 348663245 /nfs/dbraw/zinc/66/32/45/348663245.db2.gz XGNAGKZZCJORCO-FXBDTBDDSA-N 0 0 213.277 0.705 10 0 BCAERN Cc1cnc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)s1 ZINC000123643004 179623902 /nfs/dbraw/zinc/62/39/02/179623902.db2.gz DAUHOMKDIQHDJT-CAHLUQPWSA-N 0 0 239.300 0.915 10 0 BCAERN CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC1=O ZINC000005760059 348733148 /nfs/dbraw/zinc/73/31/48/348733148.db2.gz UPOUGDHEEGKEGS-DTWKUNHWSA-N 0 0 212.293 0.672 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12COC[C@@H]2CC ZINC000669383553 538011158 /nfs/dbraw/zinc/01/11/58/538011158.db2.gz JEXGTKIKCKYEJV-NRPADANISA-N 0 0 200.234 0.744 10 0 BCAERN CCN1C(=O)C[C@@H](C(C(C)=O)C(C)=O)C1=O ZINC000207459609 348766455 /nfs/dbraw/zinc/76/64/55/348766455.db2.gz BDPLBMIEECXCEA-QMMMGPOBSA-N 0 0 225.244 0.176 10 0 BCAERN CCOC(=O)[C@H]1O[C@]1(C)c1cnn(C)c1 ZINC000669383908 538011912 /nfs/dbraw/zinc/01/19/12/538011912.db2.gz XXBBTQKIVWULCA-PSASIEDQSA-N 0 0 210.233 0.597 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1cnc(N)c1 ZINC000725247545 538014069 /nfs/dbraw/zinc/01/40/69/538014069.db2.gz PVGZYNPBRJLFOZ-HTQZYQBOSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]1(C)c1cn(C)nn1 ZINC000669384383 538015676 /nfs/dbraw/zinc/01/56/76/538015676.db2.gz UUNJOEQFACZWFM-VHSXEESVSA-N 0 0 225.248 0.382 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]1(C)c1cn(C)nn1 ZINC000669384381 538014850 /nfs/dbraw/zinc/01/48/50/538014850.db2.gz UUNJOEQFACZWFM-NXEZZACHSA-N 0 0 225.248 0.382 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CC[C@H]2OC ZINC000669384310 538014872 /nfs/dbraw/zinc/01/48/72/538014872.db2.gz SJCBWEXKEBLGOY-SZEHBUNVSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]1(C)c1cn(C)nn1 ZINC000669384283 538015319 /nfs/dbraw/zinc/01/53/19/538015319.db2.gz RSPHCYXSXOTCKD-YUMQZZPRSA-N 0 0 231.639 0.169 10 0 BCAERN CCn1cc([C@]2(C)O[C@@H]2C(=O)OC)nn1 ZINC000669384431 538015447 /nfs/dbraw/zinc/01/54/47/538015447.db2.gz VXYAEAVWKBVWNV-APPZFPTMSA-N 0 0 211.221 0.085 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12COC[C@H]2C ZINC000669384529 538017242 /nfs/dbraw/zinc/01/72/42/538017242.db2.gz XQFYQYGANOFBQH-QNSHHTMESA-N 0 0 200.234 0.744 10 0 BCAERN CC1(C)OC[C@H]([C@@H]2OC(C)(C)O[C@@H]2CO)O1 ZINC000014686944 362934161 /nfs/dbraw/zinc/93/41/61/362934161.db2.gz FBIWGPWXTDOFQR-IWSPIJDZSA-N 0 0 232.276 0.650 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12COC[C@H]2C ZINC000669384531 538017437 /nfs/dbraw/zinc/01/74/37/538017437.db2.gz XQFYQYGANOFBQH-SZEHBUNVSA-N 0 0 200.234 0.744 10 0 BCAERN Nc1nc(Br)n([C@H]2CCOC2=O)n1 ZINC000725249005 538017696 /nfs/dbraw/zinc/01/76/96/538017696.db2.gz LCYLYRSWUBHWOI-VKHMYHEASA-N 0 0 247.052 0.111 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CO[C@H](C1CC1)C2 ZINC000669384584 538016436 /nfs/dbraw/zinc/01/64/36/538016436.db2.gz YJQDGRGHWWQVPN-INTQDDNPSA-N 0 0 212.245 0.886 10 0 BCAERN CC(C)[C@@H](C)n1c(=O)c(N)cn(C)c1=O ZINC000725249226 538020202 /nfs/dbraw/zinc/02/02/02/538020202.db2.gz FUTMNIZGALLMJM-SSDOTTSWSA-N 0 0 211.265 0.346 10 0 BCAERN COC(=O)[C@@H](CC(C)C)n1cnc(N)n1 ZINC000725249533 538020954 /nfs/dbraw/zinc/02/09/54/538020954.db2.gz VRXBYCKTMSZBTM-SSDOTTSWSA-N 0 0 212.253 0.621 10 0 BCAERN COC(=O)[C@H](CC(C)C)n1cnc(N)n1 ZINC000725249534 538021644 /nfs/dbraw/zinc/02/16/44/538021644.db2.gz VRXBYCKTMSZBTM-ZETCQYMHSA-N 0 0 212.253 0.621 10 0 BCAERN C[C@@H](Cn1cc(N)c(C(N)=O)n1)C1CC1 ZINC000725249850 538022728 /nfs/dbraw/zinc/02/27/28/538022728.db2.gz LGMZHQSSBUUCAV-LURJTMIESA-N 0 0 208.265 0.610 10 0 BCAERN C[C@H](C(=O)N1CCCC1)n1cc(N)nn1 ZINC000725249864 538023084 /nfs/dbraw/zinc/02/30/84/538023084.db2.gz OMGXQEOQLIYCKF-SSDOTTSWSA-N 0 0 209.253 0.044 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1cc(N)nn1 ZINC000725249996 538023462 /nfs/dbraw/zinc/02/34/62/538023462.db2.gz SXGBUKRLGOMONN-ZETCQYMHSA-N 0 0 211.269 0.290 10 0 BCAERN CCC[C@@H](C)NC(=O)Cn1cc(N)nn1 ZINC000725249941 538023543 /nfs/dbraw/zinc/02/35/43/538023543.db2.gz QXGJBOQIMFNGKE-SSDOTTSWSA-N 0 0 211.269 0.165 10 0 BCAERN COCCC(=O)NCc1ncccc1N ZINC000616573333 349069708 /nfs/dbraw/zinc/06/97/08/349069708.db2.gz ROGZYSVWPGQPBV-UHFFFAOYSA-N 0 0 209.249 0.317 10 0 BCAERN Cn1cncc1CCCn1ncc(N)n1 ZINC000725250201 538024536 /nfs/dbraw/zinc/02/45/36/538024536.db2.gz AYZLKXXNRDEQHC-UHFFFAOYSA-N 0 0 206.253 0.227 10 0 BCAERN C[C@H](C(=O)N1CCCC1)n1ncc(N)n1 ZINC000725250305 538024875 /nfs/dbraw/zinc/02/48/75/538024875.db2.gz GQHXHTGVSALSRL-SSDOTTSWSA-N 0 0 209.253 0.044 10 0 BCAERN CCOC(=O)[C@H](N)CCC1OCCO1 ZINC000616577059 349104680 /nfs/dbraw/zinc/10/46/80/349104680.db2.gz HQKZIENAFWAZDY-SSDOTTSWSA-N 0 0 203.238 0.030 10 0 BCAERN C[C@@H]([NH2+][C@@H]1C2CCN(CC2)C12CC2)C(=O)[O-] ZINC000616577656 349117392 /nfs/dbraw/zinc/11/73/92/349117392.db2.gz KAARDJVOQDNMCC-PSASIEDQSA-N 0 0 224.304 0.676 10 0 BCAERN Cc1csc(CC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000006491840 179770358 /nfs/dbraw/zinc/77/03/58/179770358.db2.gz XCHJHYALMUPRGY-ZCFIWIBFSA-N 0 0 200.263 0.796 10 0 BCAERN CCOC(=O)C[C@@H](O)CN1[C@H](C)COC[C@@H]1C ZINC000599299907 349141355 /nfs/dbraw/zinc/14/13/55/349141355.db2.gz POEVRGDPWHVASX-OUAUKWLOSA-N 0 0 245.319 0.410 10 0 BCAERN COC(=O)CCCCN1CCO[C@@H](CO)C1 ZINC000599309582 349144264 /nfs/dbraw/zinc/14/42/64/349144264.db2.gz ZOGUMUMDNHCKPX-SNVBAGLBSA-N 0 0 231.292 0.023 10 0 BCAERN C[C@H](O)CCn1cc(S(C)(=O)=O)cn1 ZINC000725251452 538029249 /nfs/dbraw/zinc/02/92/49/538029249.db2.gz ISXZTAJKKYWFKD-ZETCQYMHSA-N 0 0 218.278 0.058 10 0 BCAERN C[C@@H](O)[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251393 538029917 /nfs/dbraw/zinc/02/99/17/538029917.db2.gz GHZTXLWGKYCXLI-RNFRBKRXSA-N 0 0 218.278 0.228 10 0 BCAERN C[C@H](C[C@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725251022 538030205 /nfs/dbraw/zinc/03/02/05/538030205.db2.gz CTQZKTQSERIYKH-SFYZADRCSA-N 0 0 232.305 0.619 10 0 BCAERN C[C@@H](O)CCn1cc(S(C)(=O)=O)cn1 ZINC000725251451 538030302 /nfs/dbraw/zinc/03/03/02/538030302.db2.gz ISXZTAJKKYWFKD-SSDOTTSWSA-N 0 0 218.278 0.058 10 0 BCAERN CCC[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252681 538034574 /nfs/dbraw/zinc/03/45/74/538034574.db2.gz VFLDHTBFSFQJFI-MRVPVSSYSA-N 0 0 232.305 0.448 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252890 538034723 /nfs/dbraw/zinc/03/47/23/538034723.db2.gz YLQHKMSZJLSJOR-VIFPVBQESA-N 0 0 246.332 0.694 10 0 BCAERN CCC(O)(CC)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252444 538033322 /nfs/dbraw/zinc/03/33/22/538033322.db2.gz SURHZHDPHMVHPD-UHFFFAOYSA-N 0 0 246.332 0.838 10 0 BCAERN Cc1n[nH]c(C)c1NCc1cn(C)nn1 ZINC000054859203 179829236 /nfs/dbraw/zinc/82/92/36/179829236.db2.gz QLGAITXBPGATIK-UHFFFAOYSA-N 0 0 206.253 0.767 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)N1CCOC[C@@H]1C ZINC000035778363 179835430 /nfs/dbraw/zinc/83/54/30/179835430.db2.gz MMTHBQKLDCYAEC-LURJTMIESA-N 0 0 224.264 0.161 10 0 BCAERN Cc1[nH]nc2c1ncnc2NCC(=O)NC(C)C ZINC000041531790 179839931 /nfs/dbraw/zinc/83/99/31/179839931.db2.gz RLSBLFNFSYKROX-UHFFFAOYSA-N 0 0 248.290 0.598 10 0 BCAERN CCC(=O)[C@@H](C)N1CCS(=O)(=O)C[C@H]1C ZINC000299899227 349278378 /nfs/dbraw/zinc/27/83/78/349278378.db2.gz XSVDLXLMJOONMN-RKDXNWHRSA-N 0 0 233.333 0.473 10 0 BCAERN CC(=O)N1c2ccccc2NC[C@H]1C(N)=O ZINC000616583283 349306922 /nfs/dbraw/zinc/30/69/22/349306922.db2.gz BQUSHDXCUXSQSY-JTQLQIEISA-N 0 0 219.244 0.319 10 0 BCAERN Cc1nc(-c2cccnc2)[nH]c(=O)c1CCO ZINC000045956570 179868373 /nfs/dbraw/zinc/86/83/73/179868373.db2.gz DMHAIANDVCRMFJ-UHFFFAOYSA-N 0 0 231.255 0.675 10 0 BCAERN Cc1nn(C)cc1C[C@@H](O)c1cn[nH]c1 ZINC000725253862 538040180 /nfs/dbraw/zinc/04/01/80/538040180.db2.gz NRQVZCRXQKBXGL-SNVBAGLBSA-N 0 0 206.249 0.728 10 0 BCAERN O[C@@H]1OC[C@@H]2O[C@H](c3ccccc3)O[C@H]1[C@H]2O ZINC000616587376 349424857 /nfs/dbraw/zinc/42/48/57/349424857.db2.gz DXUSHRSYTIBESD-NGDQXYMTSA-N 0 0 238.239 0.179 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)C[C@@H](C)S1 ZINC000300900706 349425146 /nfs/dbraw/zinc/42/51/46/349425146.db2.gz NOJNPZQLOJRFKO-HTQZYQBOSA-N 0 0 242.348 0.854 10 0 BCAERN C/C=C/C=C/C(=O)N1CCO[C@@H](CO)C1 ZINC000088093146 191000507 /nfs/dbraw/zinc/00/05/07/191000507.db2.gz IRGHIAUDWGIFJJ-FQTVTVBISA-N 0 0 211.261 0.338 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@H]1CC(=O)[O-] ZINC000300884577 349413602 /nfs/dbraw/zinc/41/36/02/349413602.db2.gz NKSPUDSAKCVNQD-VHSXEESVSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@@H](C)[C@H](O)C1 ZINC000299916855 350038438 /nfs/dbraw/zinc/03/84/38/350038438.db2.gz SWFLUAITIRBOCG-IWSPIJDZSA-N 0 0 201.266 0.552 10 0 BCAERN Nc1cc(C(=O)NC[C@@H]2CCCOC2)[nH]n1 ZINC000070647015 350039009 /nfs/dbraw/zinc/03/90/09/350039009.db2.gz GXZHOFLUCFDDTJ-ZETCQYMHSA-N 0 0 224.264 0.148 10 0 BCAERN CCCn1nc(C(=O)OC)c(CCOC)c1N ZINC000725254618 538047897 /nfs/dbraw/zinc/04/78/97/538047897.db2.gz GSFWDZBRMIITLX-UHFFFAOYSA-N 0 0 241.291 0.851 10 0 BCAERN CCOC(=O)C(NC(C)=O)=C([O-])C(F)(F)F ZINC000217363343 350051964 /nfs/dbraw/zinc/05/19/64/350051964.db2.gz GFSOTHVPRBQQSH-YFKPBYRVSA-N 0 0 241.165 0.186 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CO[C@H](C)C2)CCOC1 ZINC000402212637 350065192 /nfs/dbraw/zinc/06/51/92/350065192.db2.gz KMMLJUBVWFWDCH-WCABBAIRSA-N 0 0 229.276 0.086 10 0 BCAERN COC(=O)c1cn(Cc2nc(C)cs2)nn1 ZINC000228590933 350070316 /nfs/dbraw/zinc/07/03/16/350070316.db2.gz ZFLAKHJWGCFVKK-UHFFFAOYSA-N 0 0 238.272 0.878 10 0 BCAERN Cc1nc(NCc2cnn(C)c2C)nn1C ZINC000291929127 180021220 /nfs/dbraw/zinc/02/12/20/180021220.db2.gz OFFTYNCOJAMQGR-UHFFFAOYSA-N 0 0 220.280 0.778 10 0 BCAERN COCCOC[C@@](C)(N)C(F)(F)F ZINC000725255394 538051682 /nfs/dbraw/zinc/05/16/82/538051682.db2.gz PDABALXJCMIJAL-ZCFIWIBFSA-N 0 0 201.188 0.929 10 0 BCAERN COC(=O)c1ccc2c(c1)C[NH2+][C@@H](C(=O)[O-])C2 ZINC000725255520 538051715 /nfs/dbraw/zinc/05/17/15/538051715.db2.gz DBPQVQWDSSYTKJ-SNVBAGLBSA-N 0 0 235.239 0.572 10 0 BCAERN Cc1nc2c(s1)C[N@H+](CC(=O)[O-])CC2 ZINC000041583340 180073857 /nfs/dbraw/zinc/07/38/57/180073857.db2.gz WVLRHCABGIQXGG-UHFFFAOYSA-N 0 0 212.274 0.894 10 0 BCAERN COc1ccc(OC)c2c1C[NH2+][C@@H](C(=O)[O-])C2 ZINC000725255936 538054513 /nfs/dbraw/zinc/05/45/13/538054513.db2.gz QBLNOQWFENYZEH-SECBINFHSA-N 0 0 237.255 0.803 10 0 BCAERN CN[C@@H](C(=O)OC)[C@H](C)n1nccc1C ZINC000725255893 538054559 /nfs/dbraw/zinc/05/45/59/538054559.db2.gz GRPUGTWMFVBGCW-DTWKUNHWSA-N 0 0 211.265 0.514 10 0 BCAERN COC(=O)[C@@H](N)[C@@H](C)n1ncc(Cl)c1C ZINC000725256168 538055655 /nfs/dbraw/zinc/05/56/55/538055655.db2.gz XTXPSFBBUUSDFJ-SVRRBLITSA-N 0 0 231.683 0.906 10 0 BCAERN Cc1nc2ccc(N)cc2c(=O)n1CCCO ZINC000002215561 180092969 /nfs/dbraw/zinc/09/29/69/180092969.db2.gz ZJPHAVNFTIIJRW-UHFFFAOYSA-N 0 0 233.271 0.670 10 0 BCAERN CCC(=O)[C@H](C)N1C(=O)[C@H](C)[C@@H](C)C1=O ZINC000219877099 350145007 /nfs/dbraw/zinc/14/50/07/350145007.db2.gz MMIPUDZKVAWJLZ-PRJMDXOYSA-N 0 0 211.261 0.995 10 0 BCAERN Cc1ccnn1[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 ZINC000725256652 538058007 /nfs/dbraw/zinc/05/80/07/538058007.db2.gz BMVFSBAPPXIRIP-PSASIEDQSA-N 0 0 209.249 0.699 10 0 BCAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccon1 ZINC000081587790 180111516 /nfs/dbraw/zinc/11/15/16/180111516.db2.gz OIYHEGOLRLZKPD-QMMMGPOBSA-N 0 0 247.258 0.839 10 0 BCAERN Cc1nc2nc(C)c3c(ccoc3=O)n2n1 ZINC000072416011 180114638 /nfs/dbraw/zinc/11/46/38/180114638.db2.gz FTPCNLFVXJBJNY-UHFFFAOYSA-N 0 0 216.200 0.848 10 0 BCAERN C[C@H](CC(=O)[O-])C[C@@H]([NH3+])c1ccnn1C ZINC000725256827 538058817 /nfs/dbraw/zinc/05/88/17/538058817.db2.gz AZDNSHMHYZAETH-JGVFFNPUSA-N 0 0 211.265 0.921 10 0 BCAERN Cc1nc2ccccc2n1C[C@@H]([NH3+])C(=O)[O-] ZINC000045431402 180104713 /nfs/dbraw/zinc/10/47/13/180104713.db2.gz QQVDHFRGILHBON-MRVPVSSYSA-N 0 0 219.244 0.757 10 0 BCAERN Cc1ncc(CN2CCN(C(N)=O)CC2)s1 ZINC000111785915 180143265 /nfs/dbraw/zinc/14/32/65/180143265.db2.gz IEFUZPLPVBUXCD-UHFFFAOYSA-N 0 0 240.332 0.648 10 0 BCAERN COc1nc2[nH]c(-c3ccnn3C)cc(=O)n2n1 ZINC000725257384 538062696 /nfs/dbraw/zinc/06/26/96/538062696.db2.gz MPSQPKNDFFFNNU-UHFFFAOYSA-N 0 0 246.230 0.239 10 0 BCAERN Cc1ncc(N)cc1C(=O)N(C)CCO ZINC000038095065 180163407 /nfs/dbraw/zinc/16/34/07/180163407.db2.gz OKKNDPIRAVHSGO-UHFFFAOYSA-N 0 0 209.249 0.037 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@@H](C)O ZINC000038095123 180163754 /nfs/dbraw/zinc/16/37/54/180163754.db2.gz SWFHIBNZSTZFRE-ZCFIWIBFSA-N 0 0 209.249 0.083 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCC(CO)CC1 ZINC000038095059 180164365 /nfs/dbraw/zinc/16/43/65/180164365.db2.gz AIYRTZUOPIROET-UHFFFAOYSA-N 0 0 249.314 0.817 10 0 BCAERN Cc1ncc(N)cc1C(=O)N(CCO)C1CC1 ZINC000038095223 180164607 /nfs/dbraw/zinc/16/46/07/180164607.db2.gz VYAPCRNJIVJCKU-UHFFFAOYSA-N 0 0 235.287 0.569 10 0 BCAERN COC(=O)[C@H]1C(C)(C)O[C@H](O)C1(C)C ZINC000104845571 191066698 /nfs/dbraw/zinc/06/66/98/191066698.db2.gz NZFAJYMQCCOLQC-SVRRBLITSA-N 0 0 202.250 0.929 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)NC(C)(C)C)C1 ZINC000124581834 490377399 /nfs/dbraw/zinc/37/73/99/490377399.db2.gz LUWKUUOZPIKYNK-JTQLQIEISA-N 0 0 243.351 0.805 10 0 BCAERN C[C@H]1C[C@@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257610 538068228 /nfs/dbraw/zinc/06/82/28/538068228.db2.gz TWOZLENSYLLDNW-JGVFFNPUSA-N 0 0 232.291 0.917 10 0 BCAERN Cc1cccc(NS(=O)(=O)N(C)C)n1 ZINC000005659708 350198817 /nfs/dbraw/zinc/19/88/17/350198817.db2.gz PTDUSKKTTPRXKA-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN Cc1ncc(CNC(=O)c2c[nH]nc2N)s1 ZINC000049540291 180149741 /nfs/dbraw/zinc/14/97/41/180149741.db2.gz FTGQJLRFUXKRGZ-UHFFFAOYSA-N 0 0 237.288 0.687 10 0 BCAERN Cc1ncc(CNC(=O)[C@H]2CNC(=O)C2)s1 ZINC000110361724 180150388 /nfs/dbraw/zinc/15/03/88/180150388.db2.gz MZPJMIDYPVNAHO-SSDOTTSWSA-N 0 0 239.300 0.204 10 0 BCAERN Cc1nccc(CNCC(=O)N(C)C(C)C)n1 ZINC000038038017 180190279 /nfs/dbraw/zinc/19/02/79/180190279.db2.gz HBVHDCZDMWEKID-UHFFFAOYSA-N 0 0 236.319 0.741 10 0 BCAERN Cc1nccc(S(N)(=O)=O)c1OC1CC1 ZINC000095727854 180207589 /nfs/dbraw/zinc/20/75/89/180207589.db2.gz BLFUKXQENTUXHJ-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Cc1ncc2c(ccn(C(N)=S)c2=O)n1 ZINC000072416340 180176411 /nfs/dbraw/zinc/17/64/11/180176411.db2.gz GECDJIGFJSOTAN-UHFFFAOYSA-N 0 0 220.257 0.192 10 0 BCAERN Cc1ncccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000097996794 180224934 /nfs/dbraw/zinc/22/49/34/180224934.db2.gz CJBYVUKBKNPNIR-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1nccn1C[C@@H]1CCCN1S(C)(=O)=O ZINC000173742897 180265293 /nfs/dbraw/zinc/26/52/93/180265293.db2.gz JKKQUNIOPQBCNJ-JTQLQIEISA-N 0 0 243.332 0.616 10 0 BCAERN C[C@H](CCCO)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000384282848 350273644 /nfs/dbraw/zinc/27/36/44/350273644.db2.gz BSYDRKVRQFAYDD-OUAUKWLOSA-N 0 0 229.320 0.936 10 0 BCAERN Cc1n[nH]c(=S)n1C[C@@H]1COCCO1 ZINC000038062719 350301283 /nfs/dbraw/zinc/30/12/83/350301283.db2.gz SGLGIOOSKVXVNY-SSDOTTSWSA-N 0 0 215.278 0.665 10 0 BCAERN Cc1ncoc1C(=O)N[C@@H]1CCO[C@H]1C ZINC000336613417 180299785 /nfs/dbraw/zinc/29/97/85/180299785.db2.gz JCPLHIGIAAHBAL-JGVFFNPUSA-N 0 0 210.233 0.890 10 0 BCAERN Cc1ncsc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000307117414 180305934 /nfs/dbraw/zinc/30/59/34/180305934.db2.gz PLQJEJZDAWMWEH-CAHLUQPWSA-N 0 0 214.290 0.951 10 0 BCAERN Cc1ncsc1C(=O)N[C@@H](C)[C@H](C)O ZINC000307117416 180306051 /nfs/dbraw/zinc/30/60/51/180306051.db2.gz PLQJEJZDAWMWEH-FSPLSTOPSA-N 0 0 214.290 0.951 10 0 BCAERN CC(=O)NCCCNC(=O)N[C@H]1C[C@@H]1C ZINC000076073490 350369891 /nfs/dbraw/zinc/36/98/91/350369891.db2.gz GVYQVTVVIWNPRC-CBAPKCEASA-N 0 0 213.281 0.220 10 0 BCAERN CC(=O)NCCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000076073498 350369977 /nfs/dbraw/zinc/36/99/77/350369977.db2.gz GVYQVTVVIWNPRC-IONNQARKSA-N 0 0 213.281 0.220 10 0 BCAERN CC1CCN(C2(CC(=O)[O-])C[NH2+]C2)CC1 ZINC000225718659 350371161 /nfs/dbraw/zinc/37/11/61/350371161.db2.gz IPGTZMSQEQVAOC-UHFFFAOYSA-N 0 0 212.293 0.535 10 0 BCAERN Cc1ncsc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000112826792 180319964 /nfs/dbraw/zinc/31/99/64/180319964.db2.gz XVJLSKPQTDJJHL-SSDOTTSWSA-N 0 0 239.300 0.204 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)[C@H]1CSCN1 ZINC000040856953 180343689 /nfs/dbraw/zinc/34/36/89/180343689.db2.gz LQDNZKDNEQSWHD-MRVPVSSYSA-N 0 0 240.332 0.638 10 0 BCAERN Cc1nn(C)c(N(CC(N)=O)CC(C)C)c1N ZINC000042691437 180353763 /nfs/dbraw/zinc/35/37/63/180353763.db2.gz CYJFMOMXVGDZSP-UHFFFAOYSA-N 0 0 239.323 0.258 10 0 BCAERN Cc1nn(C)c(N(CC(N)=O)C(C)C)c1C=O ZINC000042429464 180353774 /nfs/dbraw/zinc/35/37/74/180353774.db2.gz YXPPDTMBGZKUFA-UHFFFAOYSA-N 0 0 238.291 0.241 10 0 BCAERN Cc1nn(C)c(N)c1C(=O)N1CCCCCO1 ZINC000329113441 180353991 /nfs/dbraw/zinc/35/39/91/180353991.db2.gz RWAWLWSTOFPGRY-UHFFFAOYSA-N 0 0 238.291 0.868 10 0 BCAERN Cc1nn(C)c(N2CCCO[C@H](C)C2)c1C[NH3+] ZINC000061920051 180354352 /nfs/dbraw/zinc/35/43/52/180354352.db2.gz WQHZDYRWPZATPX-SECBINFHSA-N 0 0 238.335 0.802 10 0 BCAERN Cc1nn(C)c(N2CCCC[C@@H]2CO)c1N ZINC000042432187 180355546 /nfs/dbraw/zinc/35/55/46/180355546.db2.gz NNNXENFXGRSTSN-SECBINFHSA-N 0 0 224.308 0.662 10 0 BCAERN Cc1nn(C)c(N)c1[C@](O)(C[NH3+])C(F)(F)F ZINC000050197517 180355766 /nfs/dbraw/zinc/35/57/66/180355766.db2.gz GSKVZFWZYWPGAA-SSDOTTSWSA-N 0 0 238.213 0.019 10 0 BCAERN Cc1nn(C)c(N2C[C@@H](C)OC[C@@H]2C)c1N ZINC000036749427 180356401 /nfs/dbraw/zinc/35/64/01/180356401.db2.gz GXXHKZIZXUUQOG-JGVFFNPUSA-N 0 0 224.308 0.924 10 0 BCAERN Cc1nn(C)c(N2CCOC[C@H]2C)c1N ZINC000036749425 180356912 /nfs/dbraw/zinc/35/69/12/180356912.db2.gz PDIGUZGBHJNYOX-SSDOTTSWSA-N 0 0 210.281 0.536 10 0 BCAERN O=C1N[C@@H](Cc2ccccc2)[C@@H](CO)O1 ZINC000033994163 350467698 /nfs/dbraw/zinc/46/76/98/350467698.db2.gz FXOAAIKBXQDDOK-VHSXEESVSA-N 0 0 207.229 0.698 10 0 BCAERN Cc1nn(CC(=O)N[C@@H]2C[C@@H]2C)c(C)c1N ZINC000052268250 180385257 /nfs/dbraw/zinc/38/52/57/180385257.db2.gz WOMUJXXLANLGHG-IMTBSYHQSA-N 0 0 222.292 0.607 10 0 BCAERN Cc1nn2c(nnc2-c2ccccc2)[nH]c1=O ZINC000005593620 180393169 /nfs/dbraw/zinc/39/31/69/180393169.db2.gz XZLMCNFGLCTDQA-UHFFFAOYSA-N 0 0 227.227 0.788 10 0 BCAERN Cc1nn(CCC(=O)NC2CC2)c(C)c1C=O ZINC000054050351 180387310 /nfs/dbraw/zinc/38/73/10/180387310.db2.gz RCMXBBAROJKFJV-UHFFFAOYSA-N 0 0 235.287 0.981 10 0 BCAERN Nc1ccc(Cl)nc1NC(CO)CO ZINC000228446850 350542607 /nfs/dbraw/zinc/54/26/07/350542607.db2.gz NSRCSXSXQFBPST-UHFFFAOYSA-N 0 0 217.656 0.082 10 0 BCAERN O=S(=O)(N1CC[C@@H](CO)C1)C(F)(F)F ZINC000051886173 350543521 /nfs/dbraw/zinc/54/35/21/350543521.db2.gz ITASZMBDXCOBKM-RXMQYKEDSA-N 0 0 233.211 0.150 10 0 BCAERN CCOC(=O)c1nn[n-]c1C12CCC(CC1)[NH2+]2 ZINC000725266639 538096575 /nfs/dbraw/zinc/09/65/75/538096575.db2.gz YFYLJQYMIPZQFC-UHFFFAOYSA-N 0 0 236.275 0.723 10 0 BCAERN O=C([O-])c1ccc(-c2cnnn2C2C[NH2+]C2)cc1 ZINC000725266196 538095969 /nfs/dbraw/zinc/09/59/69/538095969.db2.gz VXILCCKEBYCXOV-UHFFFAOYSA-N 0 0 244.254 0.788 10 0 BCAERN CC(C)(C)[N@@H+]1CCO[C@@H](C(=O)[O-])CC1 ZINC000616594207 350593070 /nfs/dbraw/zinc/59/30/70/350593070.db2.gz DJBDZPKKVHVETC-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000251867990 362972492 /nfs/dbraw/zinc/97/24/92/362972492.db2.gz TUGNMEZPOCBNKI-JBDRJPRFSA-N 0 0 201.266 0.408 10 0 BCAERN Cc1nnccc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000269986130 180452206 /nfs/dbraw/zinc/45/22/06/180452206.db2.gz QJLJJKDDZLSWFI-MWLCHTKSSA-N 0 0 235.287 0.676 10 0 BCAERN C[C@@H](O)Cn1nc(N)nc1Br ZINC000231802999 350637149 /nfs/dbraw/zinc/63/71/49/350637149.db2.gz UDGQODGVYDXZTB-GSVOUGTGSA-N 0 0 221.058 0.004 10 0 BCAERN C[C@@H](NN)c1c(Br)nnn1C ZINC000235203748 350713781 /nfs/dbraw/zinc/71/37/81/350713781.db2.gz KEFBIMIWECARLS-GSVOUGTGSA-N 0 0 220.074 0.102 10 0 BCAERN CC[C@@H](C)CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000096474451 350677923 /nfs/dbraw/zinc/67/79/23/350677923.db2.gz MXGRIZCOGUVVQZ-RKDXNWHRSA-N 0 0 212.293 0.627 10 0 BCAERN CC(C)N1CCOCC[C@H]1S(C)(=O)=O ZINC000616598801 350689286 /nfs/dbraw/zinc/68/92/86/350689286.db2.gz RSVSPJQVYFHBIH-SECBINFHSA-N 0 0 221.322 0.488 10 0 BCAERN CCOC(=O)CCC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000384975820 350689726 /nfs/dbraw/zinc/68/97/26/350689726.db2.gz YNHIUJIYWBDWTE-UWVGGRQHSA-N 0 0 243.303 0.702 10 0 BCAERN COC(=O)c1cnc(N[C@@H]2CCO[C@H]2C)cn1 ZINC000234591991 350699799 /nfs/dbraw/zinc/69/97/99/350699799.db2.gz HHFDUXVNTNJLTC-JGVFFNPUSA-N 0 0 237.259 0.853 10 0 BCAERN OCCN1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616599517 350749478 /nfs/dbraw/zinc/74/94/78/350749478.db2.gz QRKFUQVKJPWTMA-SECBINFHSA-N 0 0 211.265 0.165 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](CO)C2CCC2)CCOC1 ZINC000617311400 350721365 /nfs/dbraw/zinc/72/13/65/350721365.db2.gz CAHTTXBCEFPGND-JQWIXIFHSA-N 0 0 243.303 0.069 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)c1cnn(C)n1 ZINC000306673983 350820631 /nfs/dbraw/zinc/82/06/31/350820631.db2.gz PADOUKSOXKQYQG-IONNQARKSA-N 0 0 209.249 0.813 10 0 BCAERN CC(C)(C)N1CCCOC[C@@H]1S(N)(=O)=O ZINC000616599927 350776126 /nfs/dbraw/zinc/77/61/26/350776126.db2.gz SRTLFNXAPOEOIS-QMMMGPOBSA-N 0 0 236.337 0.122 10 0 BCAERN Cc1nc(NC[C@H](O)C(N)=O)sc1C ZINC000228596994 350822191 /nfs/dbraw/zinc/82/21/91/350822191.db2.gz RXUYNPXXOHICAX-LURJTMIESA-N 0 0 215.278 0.018 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1cnoc1 ZINC000616609693 350803572 /nfs/dbraw/zinc/80/35/72/350803572.db2.gz DYIAHDFDBCAASZ-ZETCQYMHSA-N 0 0 217.250 0.015 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1ccno1 ZINC000616609710 350803842 /nfs/dbraw/zinc/80/38/42/350803842.db2.gz FCXCDZBLKPSYPD-LURJTMIESA-N 0 0 217.250 0.015 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccnnc2)C1 ZINC000616610890 350806769 /nfs/dbraw/zinc/80/67/69/350806769.db2.gz GUUBEVXMLFKREE-VIFPVBQESA-N 0 0 227.289 0.226 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccncn1 ZINC000616610101 350807859 /nfs/dbraw/zinc/80/78/59/350807859.db2.gz NCCUOODPTCIKDO-VIFPVBQESA-N 0 0 227.289 0.573 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000306677285 350831280 /nfs/dbraw/zinc/83/12/80/350831280.db2.gz YKDSRUPGZNCXGN-DJLDLDEBSA-N 0 0 201.266 0.551 10 0 BCAERN C[C@@H]1CC[C@]2(C[NH2+]1)N[C@H](C(=O)[O-])CS2 ZINC000306678287 350832843 /nfs/dbraw/zinc/83/28/43/350832843.db2.gz HACXGCLXWBCSML-FJXKBIBVSA-N 0 0 216.306 0.244 10 0 BCAERN O=S1(=O)CC[C@H]([C@H](O)c2cscn2)C1 ZINC000306682653 350838772 /nfs/dbraw/zinc/83/87/72/350838772.db2.gz SABIBAQIYHVFIL-XPUUQOCRSA-N 0 0 233.314 0.611 10 0 BCAERN CON(C)c1cnn(C)c(=O)c1Cl ZINC000306684957 350842118 /nfs/dbraw/zinc/84/21/18/350842118.db2.gz DKZKFWKXEZISEY-UHFFFAOYSA-N 0 0 203.629 0.431 10 0 BCAERN CNC(=O)CNc1csc(Cl)n1 ZINC000306685891 350843404 /nfs/dbraw/zinc/84/34/04/350843404.db2.gz FKUKVRZXBPSDIB-UHFFFAOYSA-N 0 0 205.670 0.954 10 0 BCAERN CO[C@H]1COCC[C@]12CC(=O)CCO2 ZINC000306698420 350847311 /nfs/dbraw/zinc/84/73/11/350847311.db2.gz CMRWRRCQGSVNBW-UWVGGRQHSA-N 0 0 200.234 0.540 10 0 BCAERN O=C1CC[C@@H](Cn2cc(Br)cn2)N1 ZINC000306696526 350848310 /nfs/dbraw/zinc/84/83/10/350848310.db2.gz WQSYDKXWFDWONM-ZETCQYMHSA-N 0 0 244.092 0.924 10 0 BCAERN OC1(C2=CCCCO2)COCCOC1 ZINC000306700633 350849827 /nfs/dbraw/zinc/84/98/27/350849827.db2.gz GADRYCDGWJPVCX-UHFFFAOYSA-N 0 0 200.234 0.459 10 0 BCAERN C[C@@H]1CC[C@@H]2NCCS(=O)(=O)[C@H]2C1 ZINC000251609466 350899558 /nfs/dbraw/zinc/89/95/58/350899558.db2.gz CYQOSIQJTYHDLT-VGMNWLOBSA-N 0 0 203.307 0.562 10 0 BCAERN CC[C@@H]1COCC[N@@H+]1[C@H]1CC[C@H]1C(=O)[O-] ZINC000251933574 350906261 /nfs/dbraw/zinc/90/62/61/350906261.db2.gz ZNHMAXNLXAOGIF-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN NN=c1ncc(C(=O)NCc2ccccc2)c[nH]1 ZINC000306736819 350908219 /nfs/dbraw/zinc/90/82/19/350908219.db2.gz XWRMEAXUWRQCFL-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN O=C1NCC[C@H]1NCc1ccncc1Cl ZINC000623562071 362986318 /nfs/dbraw/zinc/98/63/18/362986318.db2.gz GTSKHWVDMDOFEW-SECBINFHSA-N 0 0 225.679 0.713 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCCC[C@H]1O ZINC000052003193 350879843 /nfs/dbraw/zinc/87/98/43/350879843.db2.gz QQNDPEKHEXHIIK-DTWKUNHWSA-N 0 0 200.282 0.998 10 0 BCAERN O=C1C[C@@H](O)CN1[C@@H]1CCC(F)(F)C1 ZINC000306719921 350880376 /nfs/dbraw/zinc/88/03/76/350880376.db2.gz YTWCPWXZLUALBJ-RNFRBKRXSA-N 0 0 205.204 0.767 10 0 BCAERN CC1(CN2C(=O)CSC2=O)COC1 ZINC000306719217 350880485 /nfs/dbraw/zinc/88/04/85/350880485.db2.gz XNGNLMCQYPAIKS-UHFFFAOYSA-N 0 0 201.247 0.718 10 0 BCAERN CC(=O)[C@@H](C)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000251048684 350889543 /nfs/dbraw/zinc/88/95/43/350889543.db2.gz RJMLYKJYCXTLAE-APPZFPTMSA-N 0 0 219.306 0.083 10 0 BCAERN NC(=O)N1CCC[C@H](c2cncnc2)C1 ZINC000616618337 350895909 /nfs/dbraw/zinc/89/59/09/350895909.db2.gz RUFHINFXBVLDQX-QMMMGPOBSA-N 0 0 206.249 0.735 10 0 BCAERN C[C@@H](CN1C[C@H](C)CS1(=O)=O)C(N)=S ZINC000251544752 350897879 /nfs/dbraw/zinc/89/78/79/350897879.db2.gz AXXWLECWQLDZLJ-BQBZGAKWSA-N 0 0 236.362 0.190 10 0 BCAERN Cn1cc(-n2ccc(=O)[nH]c2=S)cn1 ZINC000052312832 350979807 /nfs/dbraw/zinc/97/98/07/350979807.db2.gz AWPPBPYIELKPDK-UHFFFAOYSA-N 0 0 208.246 0.629 10 0 BCAERN O=[S@](Nc1nc[nH]n1)C1CCCC1 ZINC000306761620 350985774 /nfs/dbraw/zinc/98/57/74/350985774.db2.gz XELYFGIBPWZBQS-ZDUSSCGKSA-N 0 0 200.267 0.823 10 0 BCAERN CC(=O)[C@@H]1CCCCN1[C@@H]1COC[C@@H]1O ZINC000306772051 351009601 /nfs/dbraw/zinc/00/96/01/351009601.db2.gz DAHAJBSAUXENKL-AXFHLTTASA-N 0 0 213.277 0.190 10 0 BCAERN Cn1nc(CCn2ccnc2)[nH]c1=S ZINC000306765176 351000952 /nfs/dbraw/zinc/00/09/52/351000952.db2.gz IANYWROTCBMPAG-UHFFFAOYSA-N 0 0 209.278 0.543 10 0 BCAERN COC(=O)N1CCC(c2cn[nH]n2)CC1 ZINC000616620576 350944471 /nfs/dbraw/zinc/94/44/71/350944471.db2.gz DKOGVKIZVYRULZ-UHFFFAOYSA-N 0 0 210.237 0.751 10 0 BCAERN CS(=O)(=O)N1CCC(c2cnoc2)CC1 ZINC000616620745 350945068 /nfs/dbraw/zinc/94/50/68/350945068.db2.gz RPHXXMLWAPPGMW-UHFFFAOYSA-N 0 0 230.289 0.814 10 0 BCAERN NC(=O)N1CCC[C@@H](c2ncccn2)C1 ZINC000616620730 350945169 /nfs/dbraw/zinc/94/51/69/350945169.db2.gz SNHBZTFAQIDHDT-MRVPVSSYSA-N 0 0 206.249 0.735 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cncnc2)C1 ZINC000616620675 350945207 /nfs/dbraw/zinc/94/52/07/350945207.db2.gz RUFHINFXBVLDQX-MRVPVSSYSA-N 0 0 206.249 0.735 10 0 BCAERN Cc1nn(C)cc1C[NH+]1CC(C(=O)[O-])C1 ZINC000128987441 350954610 /nfs/dbraw/zinc/95/46/10/350954610.db2.gz WHCKTURLBJWMLM-UHFFFAOYSA-N 0 0 209.249 0.245 10 0 BCAERN CC(C)[S@@](=O)N[C@H]1CC[C@H](O)CC1 ZINC000306810162 351065388 /nfs/dbraw/zinc/06/53/88/351065388.db2.gz SXYCFFAFXQYDDZ-JRKPZEMJSA-N 0 0 205.323 0.952 10 0 BCAERN CS(C)(=O)=NCCc1ccc(N)cn1 ZINC000306787673 351033137 /nfs/dbraw/zinc/03/31/37/351033137.db2.gz WGKSGXLKHNBMQN-UHFFFAOYSA-N 0 0 213.306 0.934 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@H](O)C1(C)C ZINC000306784111 351035349 /nfs/dbraw/zinc/03/53/49/351035349.db2.gz LUDMLMUBPKQAAT-SFYZADRCSA-N 0 0 201.266 0.695 10 0 BCAERN CC(C)[S@@](=O)N1CCCC[C@H]1CO ZINC000306795960 351048012 /nfs/dbraw/zinc/04/80/12/351048012.db2.gz HDSBIYBWKPDVDM-TVQRCGJNSA-N 0 0 205.323 0.905 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@](C)(O)CSC ZINC000151060218 351048671 /nfs/dbraw/zinc/04/86/71/351048671.db2.gz QUMLBLWRUOCJFC-SCZZXKLOSA-N 0 0 235.349 0.499 10 0 BCAERN O=S1(=O)CC[C@](O)(C2=COCCC2)C1 ZINC000159935583 351052183 /nfs/dbraw/zinc/05/21/83/351052183.db2.gz TWEZWGOORPNNKH-SECBINFHSA-N 0 0 218.274 0.230 10 0 BCAERN NC(=O)CNc1ncc(Br)cn1 ZINC000067119579 362990743 /nfs/dbraw/zinc/99/07/43/362990743.db2.gz GTMUTRNLMIWBHF-UHFFFAOYSA-N 0 0 231.053 0.136 10 0 BCAERN NS(=O)(=O)c1ccc(C=O)cc1F ZINC000306801108 351056458 /nfs/dbraw/zinc/05/64/58/351056458.db2.gz QJWWEUPCCNOUKK-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN COC(=O)[C@H]1CCCCN1[S@](C)=O ZINC000306808709 351060727 /nfs/dbraw/zinc/06/07/27/351060727.db2.gz PWSRMQPYRPHMMN-UHLUBPPHSA-N 0 0 205.279 0.307 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000306808993 351062314 /nfs/dbraw/zinc/06/23/14/351062314.db2.gz QRKKJDRVJCZQIP-QSDJMHMYSA-N 0 0 217.334 0.761 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C(C)(C)C1 ZINC000306810185 351064227 /nfs/dbraw/zinc/06/42/27/351064227.db2.gz TUHYFDPBZOTJPF-IUCAKERBSA-N 0 0 215.293 0.942 10 0 BCAERN Nc1ncc([C@@H](O)[C@H]2CCCO2)s1 ZINC000159865266 351014769 /nfs/dbraw/zinc/01/47/69/351014769.db2.gz HMGCZUHUGITSPV-VDTYLAMSSA-N 0 0 200.263 0.938 10 0 BCAERN O[C@H]1CCCC[C@H]1SC1=[NH+]CCN1 ZINC000306774029 351014883 /nfs/dbraw/zinc/01/48/83/351014883.db2.gz JJMJUUXDRNGLPW-JGVFFNPUSA-N 0 0 200.307 0.982 10 0 BCAERN O[C@@H]1CCCC[C@@H]1SC1=[NH+]CCN1 ZINC000306774030 351015156 /nfs/dbraw/zinc/01/51/56/351015156.db2.gz JJMJUUXDRNGLPW-SFYZADRCSA-N 0 0 200.307 0.982 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ccon2)CC1 ZINC000616631054 351104458 /nfs/dbraw/zinc/10/44/58/351104458.db2.gz QERPZGBYWUPBJF-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cnno1 ZINC000616631628 351106188 /nfs/dbraw/zinc/10/61/88/351106188.db2.gz CCOFDQBOKOJLBK-ZCFIWIBFSA-N 0 0 217.250 0.166 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2conn2)CC1 ZINC000616627130 351107757 /nfs/dbraw/zinc/10/77/57/351107757.db2.gz FDVWWGPHEZEHPH-MRVPVSSYSA-N 0 0 245.304 0.599 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cccnc1N ZINC000616636364 351126054 /nfs/dbraw/zinc/12/60/54/351126054.db2.gz KFLVIUGGOSERLB-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN CC(C)(C)[C@H]1CCCN1S(N)(=O)=O ZINC000616631768 351108356 /nfs/dbraw/zinc/10/83/56/351108356.db2.gz HVQSVIBTSUVSNE-SSDOTTSWSA-N 0 0 206.311 0.700 10 0 BCAERN COC(=O)N1CCN[C@H](OC(F)(F)F)C1 ZINC000616631937 351110097 /nfs/dbraw/zinc/11/00/97/351110097.db2.gz JLQCUYLXHMGVBT-RXMQYKEDSA-N 0 0 228.170 0.521 10 0 BCAERN CC(C)(C)N1CCN[C@@H](S(C)(=O)=O)C1 ZINC000616632344 351110988 /nfs/dbraw/zinc/11/09/88/351110988.db2.gz NLPVWHUBNPGGGM-QMMMGPOBSA-N 0 0 220.338 0.061 10 0 BCAERN COC(=O)N1CCN[C@H](c2cnco2)C1 ZINC000616632691 351112774 /nfs/dbraw/zinc/11/27/74/351112774.db2.gz VDLCAQQWNSOOTA-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN COC(=O)N1CCN[C@H](c2cncnc2)C1 ZINC000616632623 351112952 /nfs/dbraw/zinc/11/29/52/351112952.db2.gz SPEWGNTVQBVDMU-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cncnc2)C1 ZINC000616632990 351113662 /nfs/dbraw/zinc/11/36/62/351113662.db2.gz UOYCBWCRIAAGJS-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2c[nH]cn2)C1 ZINC000616632856 351113769 /nfs/dbraw/zinc/11/37/69/351113769.db2.gz RGAWRDQLHITKDR-VIFPVBQESA-N 0 0 224.264 0.513 10 0 BCAERN CCOC(=O)N1CCN[C@H](OC(F)(F)F)C1 ZINC000616632724 351113899 /nfs/dbraw/zinc/11/38/99/351113899.db2.gz OVOALXLTEIIZBL-ZCFIWIBFSA-N 0 0 242.197 0.911 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1c[nH]cn1 ZINC000616633253 351114344 /nfs/dbraw/zinc/11/43/44/351114344.db2.gz NKLMTONVWMRBOR-MRVPVSSYSA-N 0 0 215.278 0.506 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ncc[nH]2)C1 ZINC000616633246 351114721 /nfs/dbraw/zinc/11/47/21/351114721.db2.gz NKJJGFKBPNHGSY-MRVPVSSYSA-N 0 0 224.264 0.513 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccc(CO)cc2)C1 ZINC000616635146 351118686 /nfs/dbraw/zinc/11/86/86/351118686.db2.gz MVHYDCOLTQEOQV-NSHDSACASA-N 0 0 235.287 0.204 10 0 BCAERN CNc1ccc([C@@H]2CN(C(N)=O)CCN2)cc1 ZINC000616635329 351119512 /nfs/dbraw/zinc/11/95/12/351119512.db2.gz PYNUTKFRZRODCX-NSHDSACASA-N 0 0 234.303 0.753 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C ZINC000252001635 363008668 /nfs/dbraw/zinc/00/86/68/363008668.db2.gz ZYUKGTBUDKHWDK-PRJMDXOYSA-N 0 0 214.265 0.045 10 0 BCAERN Cc1cccnc1C(=O)c1ncnn1C ZINC000306811061 351078146 /nfs/dbraw/zinc/07/81/46/351078146.db2.gz VYLLAQUQHXFSNN-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[S@@](=O)N1CC[C@@H](O)CC(C)(C)C1 ZINC000306820388 351086693 /nfs/dbraw/zinc/08/66/93/351086693.db2.gz DMBLPXWEZWUQKI-AMIZOPFISA-N 0 0 205.323 0.763 10 0 BCAERN COC(=O)N1CCCCC[C@@H]1S(N)(=O)=O ZINC000616622804 351087420 /nfs/dbraw/zinc/08/74/20/351087420.db2.gz SYNKYJZJYBEAPX-ZETCQYMHSA-N 0 0 236.293 0.243 10 0 BCAERN C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1C1CSC1 ZINC000306819862 351088455 /nfs/dbraw/zinc/08/84/55/351088455.db2.gz LUHNBZKSMSTXET-POYBYMJQSA-N 0 0 201.291 0.897 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cocn1 ZINC000616623964 351090977 /nfs/dbraw/zinc/09/09/77/351090977.db2.gz QGVIVUWIDZYJMS-VIFPVBQESA-N 0 0 245.304 0.795 10 0 BCAERN COC(=O)[C@H]1CCCCCN1C(N)=O ZINC000616624426 351091907 /nfs/dbraw/zinc/09/19/07/351091907.db2.gz NDYQOYCFCRRKFI-SSDOTTSWSA-N 0 0 200.238 0.483 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cnno1 ZINC000616625481 351093578 /nfs/dbraw/zinc/09/35/78/351093578.db2.gz PKJRNIXJGAJSQF-SSDOTTSWSA-N 0 0 246.292 0.190 10 0 BCAERN CC(C)S(=O)(=O)Nc1ncccc1N ZINC000129326022 351127081 /nfs/dbraw/zinc/12/70/81/351127081.db2.gz MZUUYOSBNNXKRG-UHFFFAOYSA-N 0 0 215.278 0.814 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2c[nH]cn2)C1 ZINC000616627519 351095684 /nfs/dbraw/zinc/09/56/84/351095684.db2.gz JMOSXAYFFAIOLM-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](n2cccn2)CC1 ZINC000616628881 351099267 /nfs/dbraw/zinc/09/92/67/351099267.db2.gz FTXRWYUNYKZDRD-VIFPVBQESA-N 0 0 244.320 0.114 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](n2cccn2)CC1 ZINC000616628909 351099653 /nfs/dbraw/zinc/09/96/53/351099653.db2.gz GBKAYAUOYNZBMD-JTQLQIEISA-N 0 0 243.332 0.870 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cnno2)CC1 ZINC000616629178 351100117 /nfs/dbraw/zinc/10/01/17/351100117.db2.gz QYHJNBVEUQXVSU-SSDOTTSWSA-N 0 0 210.237 0.718 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cccnn2)C1 ZINC000616655050 351192035 /nfs/dbraw/zinc/19/20/35/351192035.db2.gz RDCVZOQHOPDQMC-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1ccncc1 ZINC000616642023 351152079 /nfs/dbraw/zinc/15/20/79/351152079.db2.gz BXULYTLLRHFDKC-JTQLQIEISA-N 0 0 242.300 0.415 10 0 BCAERN CC(=O)N1CCOC[C@H]1OC(F)(F)F ZINC000616641986 351152493 /nfs/dbraw/zinc/15/24/93/351152493.db2.gz ARKPVMLXWCADQQ-ZCFIWIBFSA-N 0 0 213.155 0.728 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1cccc(N)c1 ZINC000616642524 351152812 /nfs/dbraw/zinc/15/28/12/351152812.db2.gz ODELHVVTBRHDBY-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN CC(C)(C)N1CCOC[C@H]1c1nc[nH]n1 ZINC000616642121 351153139 /nfs/dbraw/zinc/15/31/39/351153139.db2.gz WEUJPLFWLHUTNM-QMMMGPOBSA-N 0 0 210.281 0.977 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616642521 351153325 /nfs/dbraw/zinc/15/33/25/351153325.db2.gz NYEJFZYUKGARLM-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN NC(=O)c1cccc([C@H]2COCCN2C(N)=O)c1 ZINC000616642262 351153542 /nfs/dbraw/zinc/15/35/42/351153542.db2.gz WUJXCMLYWNKBSV-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN COC(=O)N1CCO[C@H](c2cccnc2N)C1 ZINC000616643127 351155402 /nfs/dbraw/zinc/15/54/02/351155402.db2.gz CGSQWVUASDQGTP-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccncn1 ZINC000616642977 351156176 /nfs/dbraw/zinc/15/61/76/351156176.db2.gz ZKKZRFBLTWDDAK-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN N[C@@H](C[N@H+]1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-] ZINC000306843877 351156584 /nfs/dbraw/zinc/15/65/84/351156584.db2.gz DOLPKOOZGCFVIH-AEJSXWLSSA-N 0 0 212.293 0.520 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ncc[nH]1 ZINC000616647178 351164765 /nfs/dbraw/zinc/16/47/65/351164765.db2.gz BDXIAHNCRIKXSR-ZETCQYMHSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1CCO[C@@H](c2cccnc2)C1 ZINC000616644977 351166191 /nfs/dbraw/zinc/16/61/91/351166191.db2.gz MPYRPCUHLFXYNO-LLVKDONJSA-N 0 0 208.261 0.447 10 0 BCAERN CC(C)(C)OC(=O)N1CCCOC[C@@H]1C(N)=O ZINC000616645304 351167375 /nfs/dbraw/zinc/16/73/75/351167375.db2.gz HRMQVPSDHNXSFH-MRVPVSSYSA-N 0 0 244.291 0.498 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ccno2)C1 ZINC000616645355 351167712 /nfs/dbraw/zinc/16/77/12/351167712.db2.gz ICNRDMSKUUUODE-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN CCN1CCCOC[C@@H]1S(C)(=O)=O ZINC000616646016 351169343 /nfs/dbraw/zinc/16/93/43/351169343.db2.gz MZLKQFUIIGQMJP-QMMMGPOBSA-N 0 0 207.295 0.099 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cccc(N)n2)C1 ZINC000616655445 351193564 /nfs/dbraw/zinc/19/35/64/351193564.db2.gz ZHJNFELSOQPUKR-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1c[nH]cn1 ZINC000616649966 351172470 /nfs/dbraw/zinc/17/24/70/351172470.db2.gz RPAZPIFKPCDCKG-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cn[nH]n2)C1 ZINC000616650296 351173759 /nfs/dbraw/zinc/17/37/59/351173759.db2.gz FXACLMIXDKSCPO-VIFPVBQESA-N 0 0 210.237 0.115 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ncccn1 ZINC000616647648 351174306 /nfs/dbraw/zinc/17/43/06/351174306.db2.gz IFTTXBGFJFWAIX-SNVBAGLBSA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cc[nH]n1 ZINC000616647582 351174418 /nfs/dbraw/zinc/17/44/18/351174418.db2.gz GZZACXKEWYGGEM-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1cn[nH]c1 ZINC000616647921 351174755 /nfs/dbraw/zinc/17/47/55/351174755.db2.gz IFQJYYLRWKOFDC-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN CC(=O)N1CCO[C@H](OC(F)(F)F)C1 ZINC000616649168 351177532 /nfs/dbraw/zinc/17/75/32/351177532.db2.gz VZZDJFBNMRTZTM-ZCFIWIBFSA-N 0 0 213.155 0.728 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccon1 ZINC000616649182 351177582 /nfs/dbraw/zinc/17/75/82/351177582.db2.gz RVUJDGYZIPGZGE-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cccnc1N ZINC000616649185 351177701 /nfs/dbraw/zinc/17/77/01/351177701.db2.gz RRKWSNISPFZCSY-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CCN1CCCOC[C@H]1S(C)(=O)=O ZINC000616649601 351179256 /nfs/dbraw/zinc/17/92/56/351179256.db2.gz MZLKQFUIIGQMJP-MRVPVSSYSA-N 0 0 207.295 0.099 10 0 BCAERN CC(C)N1CCCO[C@H](S(C)(=O)=O)C1 ZINC000616649895 351179918 /nfs/dbraw/zinc/17/99/18/351179918.db2.gz OBMYCNQWZAKZTF-SECBINFHSA-N 0 0 221.322 0.488 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cccnn1 ZINC000616649743 351180333 /nfs/dbraw/zinc/18/03/33/351180333.db2.gz XJTBDOQDPSIJLX-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccno1 ZINC000616649672 351180423 /nfs/dbraw/zinc/18/04/23/351180423.db2.gz VURKSVAETKLPJK-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2ncco2)C1 ZINC000616650848 351180711 /nfs/dbraw/zinc/18/07/11/351180711.db2.gz LHFSTGRVYWRZBE-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCCO[C@H](C(C)=O)C1 ZINC000616650963 351181084 /nfs/dbraw/zinc/18/10/84/351181084.db2.gz JQWZFWYGMHAEIG-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccccc2CO)C1 ZINC000616650843 351181163 /nfs/dbraw/zinc/18/11/63/351181163.db2.gz CDYLCBJWESETJI-LLVKDONJSA-N 0 0 235.287 0.204 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(=O)OCC)CCCO1 ZINC000616651600 351182879 /nfs/dbraw/zinc/18/28/79/351182879.db2.gz NNKSXBKWEFTZFM-VIFPVBQESA-N 0 0 245.275 0.797 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](c2nc[nH]n2)C1 ZINC000616652524 351185428 /nfs/dbraw/zinc/18/54/28/351185428.db2.gz PGNDXCIQZKXSNV-MRVPVSSYSA-N 0 0 240.263 0.725 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](C(F)(F)F)C1 ZINC000616650731 351185435 /nfs/dbraw/zinc/18/54/35/351185435.db2.gz JLDQKBVTTPHFKT-LURJTMIESA-N 0 0 247.238 0.599 10 0 BCAERN CCOC(=O)N1CCCO[C@H](OC)C1 ZINC000616653242 351188992 /nfs/dbraw/zinc/18/89/92/351188992.db2.gz ZSSLXVUIXFPDSL-QMMMGPOBSA-N 0 0 203.238 0.838 10 0 BCAERN COC(=O)N1CCCO[C@H](N(C)C)C1 ZINC000616651691 351189001 /nfs/dbraw/zinc/18/90/01/351189001.db2.gz OIOZCBPLXJWPED-QMMMGPOBSA-N 0 0 202.254 0.363 10 0 BCAERN CC(=O)N1CCCO[C@H](c2conn2)C1 ZINC000616651979 351189699 /nfs/dbraw/zinc/18/96/99/351189699.db2.gz XRDBPEIRASXIFV-VIFPVBQESA-N 0 0 211.221 0.380 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2c[nH]cn2)C1 ZINC000616651938 351189911 /nfs/dbraw/zinc/18/99/11/351189911.db2.gz LWLQTVRSVAIZFC-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN O=C1CNC(=O)N1Cc1cccnc1Cl ZINC000052717685 351130806 /nfs/dbraw/zinc/13/08/06/351130806.db2.gz ZCYGRRRMWUHVAW-UHFFFAOYSA-N 0 0 225.635 0.787 10 0 BCAERN C[C@H](O)CN(C)c1cc(=O)c(Cl)nn1C ZINC000306824471 351132379 /nfs/dbraw/zinc/13/23/79/351132379.db2.gz UIKPDRIZNYCXTQ-LURJTMIESA-N 0 0 231.683 0.251 10 0 BCAERN CN1CCOC[C@@H]1c1ccccc1C(N)=O ZINC000616637133 351133241 /nfs/dbraw/zinc/13/32/41/351133241.db2.gz LRVYGKGXRAEDEE-LLVKDONJSA-N 0 0 220.272 0.789 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cocn1 ZINC000616637590 351134914 /nfs/dbraw/zinc/13/49/14/351134914.db2.gz XGHXKWRHDCNYNH-MRVPVSSYSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cnoc1 ZINC000616638027 351135899 /nfs/dbraw/zinc/13/58/99/351135899.db2.gz UXEFBLUJDYRFEA-SECBINFHSA-N 0 0 225.248 0.777 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccno1 ZINC000616638146 351137431 /nfs/dbraw/zinc/13/74/31/351137431.db2.gz DLFDQMCONZVLHV-ZETCQYMHSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)N1CCOC[C@@H]1OC(F)(F)F ZINC000616637968 351137681 /nfs/dbraw/zinc/13/76/81/351137681.db2.gz ARKPVMLXWCADQQ-LURJTMIESA-N 0 0 213.155 0.728 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ccnnc1 ZINC000616638500 351139543 /nfs/dbraw/zinc/13/95/43/351139543.db2.gz VUUBQWRHMQZLFW-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ccncn1 ZINC000616638572 351140355 /nfs/dbraw/zinc/14/03/55/351140355.db2.gz YYZSVJQQGSQHPF-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CC(=O)N1CCNC[C@H]1c1cccc(N)n1 ZINC000616638788 351140811 /nfs/dbraw/zinc/14/08/11/351140811.db2.gz KBBIBMSUOBVPHO-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cn[nH]c1 ZINC000616639256 351141153 /nfs/dbraw/zinc/14/11/53/351141153.db2.gz IZGQYDSJCGWZAZ-MRVPVSSYSA-N 0 0 211.221 0.549 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2cnco2)C1 ZINC000616654971 351191708 /nfs/dbraw/zinc/19/17/08/351191708.db2.gz OMSGXRBORMCBQZ-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)c1cccc([C@H]2COCCN2)c1 ZINC000616639722 351142968 /nfs/dbraw/zinc/14/29/68/351142968.db2.gz ZWVOBEWZYGGEIX-SNVBAGLBSA-N 0 0 206.245 0.446 10 0 BCAERN O=C(NC[C@H]1CCC[C@H](O)C1)N1CCOCC1 ZINC000231693117 351142985 /nfs/dbraw/zinc/14/29/85/351142985.db2.gz FYWQTIBYPMPPKV-QWRGUYRKSA-N 0 0 242.319 0.579 10 0 BCAERN CCOC(=O)N1CCO[C@@H](n2ccnc2)C1 ZINC000616676699 351241770 /nfs/dbraw/zinc/24/17/70/351241770.db2.gz HXDTYZWPFRGMST-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ncccn2)C1 ZINC000616678347 351246412 /nfs/dbraw/zinc/24/64/12/351246412.db2.gz YVGMHWGLDBWKRC-MRVPVSSYSA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)[C@@H]1c2ccccc2CCN1C(N)=O ZINC000616680841 351248608 /nfs/dbraw/zinc/24/86/08/351248608.db2.gz QKUGHPCAMPVCIW-JTQLQIEISA-N 0 0 234.255 0.838 10 0 BCAERN Nc1cc([C@H]2CCCCS2(=O)=O)on1 ZINC000168003202 351250375 /nfs/dbraw/zinc/25/03/75/351250375.db2.gz UTUXFJINXQMJMC-SSDOTTSWSA-N 0 0 216.262 0.897 10 0 BCAERN CCN1C[C@H](C(N)=O)Nc2ccccc21 ZINC000616683118 351253604 /nfs/dbraw/zinc/25/36/04/351253604.db2.gz OYYSPUCARGYWAP-SECBINFHSA-N 0 0 205.261 0.792 10 0 BCAERN CN1c2ccccc2NC[C@H]1S(C)(=O)=O ZINC000616683334 351254377 /nfs/dbraw/zinc/25/43/77/351254377.db2.gz GESZAYCNEYGORF-SNVBAGLBSA-N 0 0 226.301 0.919 10 0 BCAERN CCN1c2ccccc2NC[C@@H]1S(N)(=O)=O ZINC000616684948 351255758 /nfs/dbraw/zinc/25/57/58/351255758.db2.gz MFDOEFVAAJMIHM-JTQLQIEISA-N 0 0 241.316 0.553 10 0 BCAERN CO[C@@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616685883 351258169 /nfs/dbraw/zinc/25/81/69/351258169.db2.gz YIXFQUICWQWFGE-SNVBAGLBSA-N 0 0 242.300 0.851 10 0 BCAERN CCOC(=O)N1c2ccccc2NC[C@H]1C(N)=O ZINC000616685878 351258557 /nfs/dbraw/zinc/25/85/57/351258557.db2.gz XZWSRUVJHQZPFX-JTQLQIEISA-N 0 0 249.270 0.929 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2c[nH]cn2)C1 ZINC000616654479 351195658 /nfs/dbraw/zinc/19/56/58/351195658.db2.gz DUHQHEYPLFXOQM-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccc(N)n2)C1 ZINC000616656854 351197274 /nfs/dbraw/zinc/19/72/74/351197274.db2.gz UJABGGZQKRRVGN-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ccncn1 ZINC000616657016 351197550 /nfs/dbraw/zinc/19/75/50/351197550.db2.gz GNCFOCZXIMNTJZ-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1ncco1 ZINC000616657313 351198370 /nfs/dbraw/zinc/19/83/70/351198370.db2.gz AASOKTBJUCBTII-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ccon2)C1 ZINC000616657455 351199017 /nfs/dbraw/zinc/19/90/17/351199017.db2.gz FYGDMXRAJYKWLD-MRVPVSSYSA-N 0 0 226.232 0.857 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccno1 ZINC000616657891 351199660 /nfs/dbraw/zinc/19/96/60/351199660.db2.gz ZCXLWNUQXMPMFK-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN CC[C@H]1CCOCCN1S(C)(=O)=O ZINC000616657832 351199765 /nfs/dbraw/zinc/19/97/65/351199765.db2.gz QKIRNOTXKLCEMQ-QMMMGPOBSA-N 0 0 207.295 0.447 10 0 BCAERN CC(C)(C)[N@@H+]1CCOCC[C@@H]1C(=O)[O-] ZINC000616655976 351201290 /nfs/dbraw/zinc/20/12/90/351201290.db2.gz OOVCHNYLEYJHIA-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1C(C)=O ZINC000616660328 351203168 /nfs/dbraw/zinc/20/31/68/351203168.db2.gz XMMDIJGWFZTHCU-VIFPVBQESA-N 0 0 215.249 0.823 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1ccon1 ZINC000616656520 351203394 /nfs/dbraw/zinc/20/33/94/351203394.db2.gz CNSWEWNLXATMSX-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1nc[nH]n1 ZINC000616658496 351204648 /nfs/dbraw/zinc/20/46/48/351204648.db2.gz UFBWIUQWUAIUSK-MRVPVSSYSA-N 0 0 210.237 0.115 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cn[nH]c2)C1 ZINC000616660541 351204948 /nfs/dbraw/zinc/20/49/48/351204948.db2.gz JUMUPGBMALPFPT-VIFPVBQESA-N 0 0 225.248 0.592 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1c1conn1 ZINC000616659584 351207909 /nfs/dbraw/zinc/20/79/09/351207909.db2.gz VAKRJBJZVCJKQI-VIFPVBQESA-N 0 0 241.247 0.990 10 0 BCAERN CCOC(=O)[C@H]1COCCN(C(=O)OC)C1 ZINC000616660090 351208989 /nfs/dbraw/zinc/20/89/89/351208989.db2.gz RNVDHWTZQHPLIW-MRVPVSSYSA-N 0 0 231.248 0.264 10 0 BCAERN CC(C)[N@@H+]1CCOC[C@@H](c2nnn[n-]2)C1 ZINC000616661724 351212223 /nfs/dbraw/zinc/21/22/23/351212223.db2.gz WTXLCJJQOZVRAH-QMMMGPOBSA-N 0 0 211.269 0.024 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ccno2)C1 ZINC000616660591 351212468 /nfs/dbraw/zinc/21/24/68/351212468.db2.gz KXHCIYXNBRGHKW-QMMMGPOBSA-N 0 0 226.232 0.857 10 0 BCAERN CC(C)(C)[C@@H]1CCOCCN1S(N)(=O)=O ZINC000616660554 351212690 /nfs/dbraw/zinc/21/26/90/351212690.db2.gz UCAZIGNRPKWTNH-QMMMGPOBSA-N 0 0 236.337 0.327 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccnnc1 ZINC000616660791 351212988 /nfs/dbraw/zinc/21/29/88/351212988.db2.gz XFLCRGFQVJYRBN-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccon2)C1 ZINC000616663143 351214608 /nfs/dbraw/zinc/21/46/08/351214608.db2.gz IELROHXOFCZVPN-VIFPVBQESA-N 0 0 210.233 0.637 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2conn2)C1 ZINC000616663086 351214643 /nfs/dbraw/zinc/21/46/43/351214643.db2.gz GSFLHDCSLNAJCR-QMMMGPOBSA-N 0 0 211.221 0.032 10 0 BCAERN CC(C)(C)[C@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663764 351216669 /nfs/dbraw/zinc/21/66/69/351216669.db2.gz MWMPXFVIOFWTSY-MRVPVSSYSA-N 0 0 236.337 0.184 10 0 BCAERN COC(=O)N1CCO[C@H](c2cc[nH]n2)CC1 ZINC000616664035 351216948 /nfs/dbraw/zinc/21/69/48/351216948.db2.gz LXIXRFHKBOBAKJ-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCOC[C@@H](OC(F)(F)F)C1 ZINC000616662252 351217613 /nfs/dbraw/zinc/21/76/13/351217613.db2.gz ZPIVORDSCZOVDW-LURJTMIESA-N 0 0 243.181 0.990 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cccc(N)n2)C1 ZINC000616664292 351218744 /nfs/dbraw/zinc/21/87/44/351218744.db2.gz USNJDPYSKHKSJP-SNVBAGLBSA-N 0 0 235.287 0.626 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](C(F)(F)F)C1 ZINC000616664525 351219908 /nfs/dbraw/zinc/21/99/08/351219908.db2.gz XEMDLQCDBAEEAT-ZCFIWIBFSA-N 0 0 247.238 0.457 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2ccon2)C1 ZINC000616664537 351220056 /nfs/dbraw/zinc/22/00/56/351220056.db2.gz XMVBRBOZNARBJV-MRVPVSSYSA-N 0 0 246.288 0.050 10 0 BCAERN CC(=O)N1CCO[C@H](c2ncco2)CC1 ZINC000616665194 351221358 /nfs/dbraw/zinc/22/13/58/351221358.db2.gz AFEZXLRDULXGSR-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cn[nH]c2)CC1 ZINC000616665301 351222312 /nfs/dbraw/zinc/22/23/12/351222312.db2.gz RFGOWIKHSNMTQC-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN NC(=O)N1CCO[C@H](c2ncc[nH]2)CC1 ZINC000616665913 351224037 /nfs/dbraw/zinc/22/40/37/351224037.db2.gz COVWIVVSTXUTCT-ZETCQYMHSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1c2ccccc2CC[C@@H]1CO ZINC000616667561 351225075 /nfs/dbraw/zinc/22/50/75/351225075.db2.gz ACGVBSZQIJUYPZ-LLVKDONJSA-N 0 0 207.273 0.792 10 0 BCAERN CCOC(=O)[C@H]1CCN(C(C)=O)CCO1 ZINC000616666117 351225872 /nfs/dbraw/zinc/22/58/72/351225872.db2.gz HFUBKMQRSRTOMA-SECBINFHSA-N 0 0 215.249 0.187 10 0 BCAERN NC(=O)N1CCO[C@H](c2cnco2)CC1 ZINC000616666365 351226710 /nfs/dbraw/zinc/22/67/10/351226710.db2.gz KKAIXKZWNHPVPQ-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1[C@H]1CCOC1 ZINC000306890186 351297736 /nfs/dbraw/zinc/29/77/36/351297736.db2.gz UXQBHEXITHQZTH-UTLUCORTSA-N 0 0 213.277 0.960 10 0 BCAERN NC(=S)c1nccc(NCC2CC2)n1 ZINC000306899706 351312332 /nfs/dbraw/zinc/31/23/32/351312332.db2.gz DTEMCHMSRBYURH-UHFFFAOYSA-N 0 0 208.290 0.933 10 0 BCAERN CCC[S@](=O)N1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000306906736 351320546 /nfs/dbraw/zinc/32/05/46/351320546.db2.gz ZUIQNSJDIYKDLS-KSQLKPTDSA-N 0 0 217.334 0.763 10 0 BCAERN CC(C)[C@@H]1[C@H](C)N[C@H](C)CS1(=O)=O ZINC000306874400 351268537 /nfs/dbraw/zinc/26/85/37/351268537.db2.gz ZTSZPVFJLKUHFK-HRDYMLBCSA-N 0 0 205.323 0.806 10 0 BCAERN COC(=O)Cn1cc(Cl)cnc1=O ZINC000168176065 351332680 /nfs/dbraw/zinc/33/26/80/351332680.db2.gz JEWDKBBISQJADT-UHFFFAOYSA-N 0 0 202.597 0.070 10 0 BCAERN Nc1nc(Br)n(-c2ncns2)n1 ZINC000231803752 351371656 /nfs/dbraw/zinc/37/16/56/351371656.db2.gz VWVXZIYONHPFAI-UHFFFAOYSA-N 0 0 247.081 0.464 10 0 BCAERN C[C@@H]1[C@H](CO)CCN1Cc1cnns1 ZINC000306949336 351374746 /nfs/dbraw/zinc/37/47/46/351374746.db2.gz VRUACJDMIFVVBH-SFYZADRCSA-N 0 0 213.306 0.741 10 0 BCAERN CCS(=O)(=O)[C@@H]1CSCCN1C#N ZINC000168217126 351344755 /nfs/dbraw/zinc/34/47/55/351344755.db2.gz LLVMLPDPJAHXLD-SSDOTTSWSA-N 0 0 220.319 0.277 10 0 BCAERN C[C@H]1CN(C2=NC(=O)CS2)C[C@H]1O ZINC000306929473 351346017 /nfs/dbraw/zinc/34/60/17/351346017.db2.gz BGUVRLYPQVFAHH-NTSWFWBYSA-N 0 0 200.263 0.666 10 0 BCAERN CN(C(=O)CCCC(=O)[O-])C1CC[NH+](C)CC1 ZINC000034937257 351351422 /nfs/dbraw/zinc/35/14/22/351351422.db2.gz NNMQEQGSISRILP-UHFFFAOYSA-N 0 0 242.319 0.794 10 0 BCAERN COC(=O)CN[C@H](C)C(=O)N1CCCCCC1 ZINC000034937932 351352126 /nfs/dbraw/zinc/35/21/26/351352126.db2.gz QKPCYKADXNCTHX-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN CO[C@@H]1CCC[C@@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000306935007 351359071 /nfs/dbraw/zinc/35/90/71/351359071.db2.gz HRHHHKCAGDQXGD-KXUCPTDWSA-N 0 0 213.277 0.960 10 0 BCAERN CO[C@@H]1CCC[C@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000306935006 351359214 /nfs/dbraw/zinc/35/92/14/351359214.db2.gz HRHHHKCAGDQXGD-IVZWLZJFSA-N 0 0 213.277 0.960 10 0 BCAERN O=C1N[C@H](CNc2ncns2)CO1 ZINC000306935581 351360159 /nfs/dbraw/zinc/36/01/59/351360159.db2.gz HEKIEVBYFOEWLE-SCSAIBSYSA-N 0 0 200.223 0.058 10 0 BCAERN CC(C)CNC(=O)[C@@H]1NCCO[C@H]1C ZINC000307030182 351431951 /nfs/dbraw/zinc/43/19/51/351431951.db2.gz NJBRRJIXHLNBMO-DTWKUNHWSA-N 0 0 200.282 0.136 10 0 BCAERN COc1cc(N)ccc1N[S@@](C)=O ZINC000307032921 351432941 /nfs/dbraw/zinc/43/29/41/351432941.db2.gz LJLUMCHWVFLCCO-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN OCc1nc(S[C@H]2CCCO2)n[nH]1 ZINC000307027012 351435485 /nfs/dbraw/zinc/43/54/85/351435485.db2.gz ZEVSMKORZOCQEE-LURJTMIESA-N 0 0 201.251 0.526 10 0 BCAERN Cc1nc(CCN2CCC(=O)CC2)no1 ZINC000231897713 351440138 /nfs/dbraw/zinc/44/01/38/351440138.db2.gz WJTDQELYYXOWSR-UHFFFAOYSA-N 0 0 209.249 0.585 10 0 BCAERN COc1nc([C@@H](O)C(C)(C)O)cs1 ZINC000307072411 351466987 /nfs/dbraw/zinc/46/69/87/351466987.db2.gz IGQLPCGMQYEPFO-ZCFIWIBFSA-N 0 0 203.263 0.956 10 0 BCAERN Cc1ncc(C(=O)N2C[C@H](O)CO2)s1 ZINC000307056752 351456168 /nfs/dbraw/zinc/45/61/68/351456168.db2.gz DCMSBSBCHLYMHE-LURJTMIESA-N 0 0 214.246 0.200 10 0 BCAERN O=C(NC1CC1)c1cnn2ccncc12 ZINC000231909291 351456225 /nfs/dbraw/zinc/45/62/25/351456225.db2.gz QAGXBJQUSLHJMM-UHFFFAOYSA-N 0 0 202.217 0.622 10 0 BCAERN CCN1CC[C@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 ZINC000307063403 351460624 /nfs/dbraw/zinc/46/06/24/351460624.db2.gz OELWVLLTLMLTSE-VHSXEESVSA-N 0 0 212.293 0.630 10 0 BCAERN NC(=O)Nc1cn[nH]c(=O)c1Br ZINC000307067588 351463498 /nfs/dbraw/zinc/46/34/98/351463498.db2.gz SORMSZLSQIBUSD-UHFFFAOYSA-N 0 0 233.025 0.023 10 0 BCAERN COC(=O)c1cn(CC2(O)CCCC2)nn1 ZINC000231845091 351407693 /nfs/dbraw/zinc/40/76/93/351407693.db2.gz QHRAPSYRFHVKKI-UHFFFAOYSA-N 0 0 225.248 0.370 10 0 BCAERN C[C@H]1SCC[C@H]1[NH2+]Cc1n[nH]c(=O)[n-]1 ZINC000307000988 351413408 /nfs/dbraw/zinc/41/34/08/351413408.db2.gz BYHKZXRONUATSR-PHDIDXHHSA-N 0 0 214.294 0.082 10 0 BCAERN Cc1nnc(CCN2CN=NC2=S)s1 ZINC000307002912 351414054 /nfs/dbraw/zinc/41/40/54/351414054.db2.gz CSTBVMWHYZGEHB-UHFFFAOYSA-N 0 0 227.318 0.969 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C ZINC000307007248 351415589 /nfs/dbraw/zinc/41/55/89/351415589.db2.gz GKVLYVQFDIMPBL-AATLWQCWSA-N 0 0 215.293 0.941 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])[C@H]1C ZINC000307007249 351415665 /nfs/dbraw/zinc/41/56/65/351415665.db2.gz GKVLYVQFDIMPBL-JXUBOQSCSA-N 0 0 215.293 0.941 10 0 BCAERN C[C@@H](Nc1nc(N)ncc1Cl)[C@H](C)O ZINC000307013158 351421500 /nfs/dbraw/zinc/42/15/00/351421500.db2.gz LPRQUVIYKOKZKB-UHNVWZDZSA-N 0 0 216.672 0.893 10 0 BCAERN O=C1C[S@](=O)c2ncc(F)cc2N1 ZINC000307018264 351424009 /nfs/dbraw/zinc/42/40/09/351424009.db2.gz TVLRZQDQSSZHGB-ZDUSSCGKSA-N 0 0 200.194 0.280 10 0 BCAERN C[C@@H]1CCN(C2=NC(=O)CS2)C[C@H]1O ZINC000307148033 351500587 /nfs/dbraw/zinc/50/05/87/351500587.db2.gz PSRHKHMNBHMMLS-RNFRBKRXSA-N 0 0 214.290 0.319 10 0 BCAERN CONCc1nc(Br)c[nH]1 ZINC000307141770 351501266 /nfs/dbraw/zinc/50/12/66/351501266.db2.gz DQGHEHYIYCOMKK-UHFFFAOYSA-N 0 0 206.043 0.823 10 0 BCAERN CC[C@H]1C[C@H]1NC(=O)[C@H]1CSCN1 ZINC000307082616 351470525 /nfs/dbraw/zinc/47/05/25/351470525.db2.gz UTLHYZWGDIGAIM-XLPZGREQSA-N 0 0 200.307 0.564 10 0 BCAERN CS(C)(=O)=NC(=O)[C@H]1CCCCN1 ZINC000307084082 351474415 /nfs/dbraw/zinc/47/44/15/351474415.db2.gz VSODYJVHMABYBG-SSDOTTSWSA-N 0 0 204.295 0.383 10 0 BCAERN NNCCc1cncc(Br)c1 ZINC000228897925 351478249 /nfs/dbraw/zinc/47/82/49/351478249.db2.gz NAAXKEQQQUHMLU-UHFFFAOYSA-N 0 0 216.082 0.850 10 0 BCAERN Cn1ncc(Br)c1CNN ZINC000228900036 351479433 /nfs/dbraw/zinc/47/94/33/351479433.db2.gz GXNJKCSKOCDJJH-UHFFFAOYSA-N 0 0 205.059 0.146 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C)[C@@H]1CN ZINC000226344520 351529300 /nfs/dbraw/zinc/52/93/00/351529300.db2.gz VKNSJFMNGFUPPC-HLTSFMKQSA-N 0 0 200.282 0.519 10 0 BCAERN O=C1NC(NC2CC2)=N[C@@]12CCSC2 ZINC000133712913 351533027 /nfs/dbraw/zinc/53/30/27/351533027.db2.gz YLUZDOORMKJBQI-SECBINFHSA-N 0 0 211.290 0.100 10 0 BCAERN CCn1nncc1C(=O)[C@@H]1CCO[C@@H]1C ZINC000300851182 363069230 /nfs/dbraw/zinc/06/92/30/363069230.db2.gz KXVHBCMGDQFSHH-HTQZYQBOSA-N 0 0 209.249 0.906 10 0 BCAERN Cn1c2ccccc2n2c(=O)[nH]nc2c1=O ZINC000006072372 180610775 /nfs/dbraw/zinc/61/07/75/180610775.db2.gz ZUVSEHTWVYMKNE-UHFFFAOYSA-N 0 0 216.200 0.287 10 0 BCAERN O=C(CCC(F)(F)F)N1CCO[C@H](CO)C1 ZINC000088093221 351563680 /nfs/dbraw/zinc/56/36/80/351563680.db2.gz OFSXUFJKUXBVAW-ZETCQYMHSA-N 0 0 241.209 0.549 10 0 BCAERN Cn1nncc1NC[C@H](O)C(F)(F)F ZINC000300864849 363074742 /nfs/dbraw/zinc/07/47/42/363074742.db2.gz LBKUMEQINLOGLM-BYPYZUCNSA-N 0 0 210.159 0.150 10 0 BCAERN Cn1nncc1-n1cccc1C(N)=S ZINC000300861202 363075653 /nfs/dbraw/zinc/07/56/53/363075653.db2.gz KRIWLKLFYCHZCN-UHFFFAOYSA-N 0 0 207.262 0.240 10 0 BCAERN Cn1cc[nH+]c1C([O-])=Cc1cnsn1 ZINC000307210104 351610393 /nfs/dbraw/zinc/61/03/93/351610393.db2.gz MANLIZFDYGRUCH-UHFFFAOYSA-N 0 0 208.246 0.697 10 0 BCAERN O[C@H](C[C@H](O)C(F)(F)F)[C@@H]1CCCO1 ZINC000606304092 351560594 /nfs/dbraw/zinc/56/05/94/351560594.db2.gz OCTASVFCCBICHE-VQVTYTSYSA-N 0 0 214.183 0.840 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NC2(CO)CCCC2)O1 ZINC000088141895 351661697 /nfs/dbraw/zinc/66/16/97/351661697.db2.gz XEGYGVMFSPUWLK-VHSXEESVSA-N 0 0 227.304 0.975 10 0 BCAERN C[C@]1([C@H]2CCOC2)[NH2+][C@@H](C(=O)[O-])CS1 ZINC000232064017 351615530 /nfs/dbraw/zinc/61/55/30/351615530.db2.gz OTZFPHJYQDWMFR-OOZYFLPDSA-N 0 0 217.290 0.529 10 0 BCAERN Cn1c(Cl)cnc1CSC[C@@H](O)CO ZINC000086660105 180620241 /nfs/dbraw/zinc/62/02/41/180620241.db2.gz ITAJXHSXVARKKU-LURJTMIESA-N 0 0 236.724 0.660 10 0 BCAERN CC1(C)SC[C@H]1Nc1nnc(N)o1 ZINC000307246650 351752247 /nfs/dbraw/zinc/75/22/47/351752247.db2.gz YLVBDGXOKKLKNL-SCSAIBSYSA-N 0 0 200.267 0.958 10 0 BCAERN CCOC(C)(C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393282219 351744278 /nfs/dbraw/zinc/74/42/78/351744278.db2.gz HLPIXYHOSWUQOK-DTWKUNHWSA-N 0 0 242.319 0.585 10 0 BCAERN CC1=NN2C(N)=CS[C@H]2SC1=O ZINC000606440297 351746516 /nfs/dbraw/zinc/74/65/16/351746516.db2.gz BEQIQWMZMXEZGN-LURJTMIESA-N 0 0 201.276 0.726 10 0 BCAERN C[C@@H]1C[C@H](n2c(=O)[nH][nH]c2=S)CS1 ZINC000307242118 351746999 /nfs/dbraw/zinc/74/69/99/351746999.db2.gz IHRGBXHQCLRNIJ-UHNVWZDZSA-N 0 0 217.319 0.927 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCCC[C@@H]2CO)nn1 ZINC000310504239 180634427 /nfs/dbraw/zinc/63/44/27/180634427.db2.gz NLQXBVSTAKMTLP-BDAKNGLRSA-N 0 0 238.291 0.096 10 0 BCAERN [NH3+][C@H]([C@@H]1CCCOC1)C1(C(=O)[O-])CCC1 ZINC000307253467 351780873 /nfs/dbraw/zinc/78/08/73/351780873.db2.gz VHNVAOUMWAKPDW-RKDXNWHRSA-N 0 0 213.277 0.995 10 0 BCAERN Cn1nnc(C(=O)c2ccccc2F)n1 ZINC000307253769 351781448 /nfs/dbraw/zinc/78/14/48/351781448.db2.gz WCWRDNAKHDIXCJ-UHFFFAOYSA-N 0 0 206.180 0.580 10 0 BCAERN C[NH+](C)C1CN(c2ccc(C(=O)[O-])o2)C1 ZINC000307249157 351755011 /nfs/dbraw/zinc/75/50/11/351755011.db2.gz OEONYVRFALQISI-UHFFFAOYSA-N 0 0 210.233 0.728 10 0 BCAERN Cn1nnc([C@H](O)[C@H]2CCCS2)n1 ZINC000307250621 351758417 /nfs/dbraw/zinc/75/84/17/351758417.db2.gz PSJSRLVGNMCWSQ-PHDIDXHHSA-N 0 0 200.267 0.139 10 0 BCAERN CC1(C)OC[C@H]([C@H](O)CNC(=O)CC2CC2)O1 ZINC000725268865 538101465 /nfs/dbraw/zinc/10/14/65/538101465.db2.gz DFJYOCBYBVZCBB-NXEZZACHSA-N 0 0 243.303 0.415 10 0 BCAERN O[C@H]1CON(Cc2cnc(Cl)cn2)C1 ZINC000307283422 351847969 /nfs/dbraw/zinc/84/79/69/351847969.db2.gz IFEZMEVTYICZIS-SSDOTTSWSA-N 0 0 215.640 0.238 10 0 BCAERN CC1(C)OCC[C@@]12NC(=S)NC2=O ZINC000307301442 351925336 /nfs/dbraw/zinc/92/53/36/351925336.db2.gz UBANOXRTNATYLI-QMMMGPOBSA-N 0 0 200.263 0.340 10 0 BCAERN Cc1cnc(N(C)CCN2CCOC2=O)nc1 ZINC000301844256 187546075 /nfs/dbraw/zinc/54/60/75/187546075.db2.gz SARABSAHRLQAIR-UHFFFAOYSA-N 0 0 236.275 0.673 10 0 BCAERN Cn1cc(NC(=O)c2ccc(N)nc2)cn1 ZINC000050702582 180659995 /nfs/dbraw/zinc/65/99/95/180659995.db2.gz RLDDQWABMDAVGS-UHFFFAOYSA-N 0 0 217.232 0.650 10 0 BCAERN Cc1ncsc1C(=O)N1C[C@H](O)CO1 ZINC000307338622 352054555 /nfs/dbraw/zinc/05/45/55/352054555.db2.gz UVMSSEJDEKYRNM-LURJTMIESA-N 0 0 214.246 0.200 10 0 BCAERN CCOC(=O)/C=C/C(=O)OC[C@@H]1CO1 ZINC000005650491 187581035 /nfs/dbraw/zinc/58/10/35/187581035.db2.gz SFUDBXKBPOKIIW-SDLBARTOSA-N 0 0 200.190 0.048 10 0 BCAERN Cc1nc([C@@H](O)[C@@H](C)S(C)(=O)=O)cs1 ZINC000307321110 352015212 /nfs/dbraw/zinc/01/52/12/352015212.db2.gz PWSZHNRINFEJIX-XRGYYRRGSA-N 0 0 235.330 0.918 10 0 BCAERN CC1(C)SC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000307344489 352093728 /nfs/dbraw/zinc/09/37/28/352093728.db2.gz ZHAMSHRYZOVTNW-SCSAIBSYSA-N 0 0 217.319 0.927 10 0 BCAERN O=C(NCc1ccccc1)N[C@H]1CNC(=O)C1 ZINC000232198375 352111065 /nfs/dbraw/zinc/11/10/65/352111065.db2.gz WLQZHGJPZMHNIC-SNVBAGLBSA-N 0 0 233.271 0.374 10 0 BCAERN CC[NH2+][C@@H](C)C(=O)NC[C@H](O)C(C)(C)C ZINC000638279539 352115277 /nfs/dbraw/zinc/11/52/77/352115277.db2.gz SLOUWWRUOCUJAI-IUCAKERBSA-N 0 0 216.325 0.508 10 0 BCAERN O=C1CC(=O)[C@@H](Nc2ccccc2)C(=O)N1 ZINC000100028941 187641538 /nfs/dbraw/zinc/64/15/38/187641538.db2.gz LTRSMSHKQOWROO-SNVBAGLBSA-N 0 0 218.212 0.083 10 0 BCAERN C[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@H]1C(=O)[O-] ZINC000300935994 363168271 /nfs/dbraw/zinc/16/82/71/363168271.db2.gz DGULAKJUJSEMEB-XFWSIPNHSA-N 0 0 213.277 0.864 10 0 BCAERN Cc1cccc(NS(N)(=O)=O)c1F ZINC000300932875 363169519 /nfs/dbraw/zinc/16/95/19/363169519.db2.gz ISQUPSGCMZCHAK-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN CCN(Cc1ccoc1)C(=O)[C@H]1COCCN1 ZINC000638446093 352255117 /nfs/dbraw/zinc/25/51/17/352255117.db2.gz UFZJCDFOXIKKJL-LLVKDONJSA-N 0 0 238.287 0.617 10 0 BCAERN CCOC(=O)CCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000384975822 352286759 /nfs/dbraw/zinc/28/67/59/352286759.db2.gz YNHIUJIYWBDWTE-VHSXEESVSA-N 0 0 243.303 0.702 10 0 BCAERN CCC[C@H](C)N1CC(=O)N2CC(=O)C[C@@H]2C1=O ZINC000725270840 538102678 /nfs/dbraw/zinc/10/26/78/538102678.db2.gz FNFNGOHZCGGYIJ-WCBMZHEXSA-N 0 0 238.287 0.187 10 0 BCAERN CCNC(=S)N1CC[C@@](C)(OC)C1 ZINC000307353056 352298160 /nfs/dbraw/zinc/29/81/60/352298160.db2.gz RIZIQIXGIVAJLI-SECBINFHSA-N 0 0 202.323 0.992 10 0 BCAERN CC(C)(C)OC(=O)[C@](C)(N)Cn1cccn1 ZINC000725270711 538102732 /nfs/dbraw/zinc/10/27/32/538102732.db2.gz RKBZZIUIZMAXJL-LLVKDONJSA-N 0 0 225.292 0.942 10 0 BCAERN CO[C@@H]1COCC[C@]12[NH2+][C@H](C)CS2 ZINC000307354544 352310687 /nfs/dbraw/zinc/31/06/87/352310687.db2.gz RPRGFSIEMNEHAZ-IWSPIJDZSA-N 0 0 203.307 0.843 10 0 BCAERN C(C[C@@H]1COCCO1)C[C@H]1COCCO1 ZINC000028714547 187666122 /nfs/dbraw/zinc/66/61/22/187666122.db2.gz GYSIDAXSOYNIFQ-PHIMTYICSA-N 0 0 216.277 0.988 10 0 BCAERN CNc1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000638562383 352386947 /nfs/dbraw/zinc/38/69/47/352386947.db2.gz COSSZAINUDNKSW-MRVPVSSYSA-N 0 0 233.271 0.803 10 0 BCAERN Cn1cccc1C(=O)N[C@H]1CCCn2ncnc21 ZINC000177534527 180723558 /nfs/dbraw/zinc/72/35/58/180723558.db2.gz FRHHLBIYIHMVHO-VIFPVBQESA-N 0 0 245.286 0.882 10 0 BCAERN COC(=O)c1cn(Cc2ccc(C)nc2)nn1 ZINC000405570833 352425559 /nfs/dbraw/zinc/42/55/59/352425559.db2.gz DACDMQKHJZFFCO-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN CN(C(=O)N1CCOC[C@H](O)C1)C1CCCC1 ZINC000335237643 352429941 /nfs/dbraw/zinc/42/99/41/352429941.db2.gz AGOFODWCCNCTRX-LLVKDONJSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000329372530 187712278 /nfs/dbraw/zinc/71/22/78/187712278.db2.gz KJFPCCAXKFBUMK-LMLFDSFASA-N 0 0 243.303 0.020 10 0 BCAERN Cn1cncc1CCCn1cc(N)cn1 ZINC000314959290 538103852 /nfs/dbraw/zinc/10/38/52/538103852.db2.gz VGBYKLPHCNJDAP-UHFFFAOYSA-N 0 0 205.265 0.832 10 0 BCAERN C[C@@H]1CC(F)(F)CCN1C(=O)[C@H]1COCCN1 ZINC000638629016 352469088 /nfs/dbraw/zinc/46/90/88/352469088.db2.gz DLZZBFQQGIEKGP-RKDXNWHRSA-N 0 0 248.273 0.621 10 0 BCAERN O=C([O-])C1C[NH+]([C@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1 ZINC000725271929 538103517 /nfs/dbraw/zinc/10/35/17/538103517.db2.gz WACSMYAVTCFCCS-MGAJZRQESA-N 0 0 237.299 0.960 10 0 BCAERN CCc1noc(CSC[C@H](O)CO)n1 ZINC000086660354 352481136 /nfs/dbraw/zinc/48/11/36/352481136.db2.gz RGJSUNYUBFRGNN-ZCFIWIBFSA-N 0 0 218.278 0.218 10 0 BCAERN CCCCCNC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000040176516 352481713 /nfs/dbraw/zinc/48/17/13/352481713.db2.gz RDFJLEYXPNYNOU-ZJUUUORDSA-N 0 0 242.319 0.586 10 0 BCAERN O=C([O-])[C@H]1CC[C@H](COC(F)(F)F)[NH2+]C1 ZINC000725271815 538103654 /nfs/dbraw/zinc/10/36/54/538103654.db2.gz UFGBCVDAVOTVKT-NTSWFWBYSA-N 0 0 227.182 0.976 10 0 BCAERN CC[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000388774246 352558493 /nfs/dbraw/zinc/55/84/93/352558493.db2.gz FFAKOTSXMUPYKI-UTLUCORTSA-N 0 0 224.304 0.817 10 0 BCAERN Cn1cccc(I)c1=O ZINC000086788730 352549699 /nfs/dbraw/zinc/54/96/99/352549699.db2.gz RMGDJLOUEQWPOU-UHFFFAOYSA-N 0 0 235.024 0.990 10 0 BCAERN C[C@H](CNc1ncccn1)N1CCOCC1 ZINC000073588631 352514982 /nfs/dbraw/zinc/51/49/82/352514982.db2.gz JMEPMTIGLZMKML-SNVBAGLBSA-N 0 0 222.292 0.609 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCOC[C@H]2C ZINC000301039720 352586586 /nfs/dbraw/zinc/58/65/86/352586586.db2.gz VRVUYWCDZGWUJM-FKTZTGRPSA-N 0 0 200.234 0.744 10 0 BCAERN C[NH2+][C@H](C)C(=O)N[C@@H]1CCOC1(C)C ZINC000307431546 352595164 /nfs/dbraw/zinc/59/51/64/352595164.db2.gz LTMUGRHXFLKMQD-HTQZYQBOSA-N 0 0 200.282 0.278 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCO[C@@H](C(F)(F)F)C1 ZINC000307480077 352618799 /nfs/dbraw/zinc/61/87/99/352618799.db2.gz GIPNGFFVJWBSLN-XINAWCOVSA-N 0 0 213.155 0.510 10 0 BCAERN CC(Cl)(Cl)C(=O)N[C@H]1COC[C@H]1O ZINC000307454346 352609149 /nfs/dbraw/zinc/60/91/49/352609149.db2.gz WHWCXQVPFVCKHO-CRCLSJGQSA-N 0 0 228.075 0.056 10 0 BCAERN O=C(N1CCC[C@@H]2C(=O)NC[C@H]21)C(F)(F)F ZINC000232301116 352612838 /nfs/dbraw/zinc/61/28/38/352612838.db2.gz ZZRPFUBGJPKKSL-NTSWFWBYSA-N 0 0 236.193 0.286 10 0 BCAERN Cn1ncc(Br)c1[C@H]1CNC(=O)C1 ZINC000307467314 352616250 /nfs/dbraw/zinc/61/62/50/352616250.db2.gz LAUSMJJIPSYMGM-RXMQYKEDSA-N 0 0 244.092 0.786 10 0 BCAERN O=C(c1cccc(F)c1)[C@H]1COCCN1 ZINC000214950008 352564405 /nfs/dbraw/zinc/56/44/05/352564405.db2.gz WXYJVECRNDPTHK-SNVBAGLBSA-N 0 0 209.220 0.997 10 0 BCAERN Cc1cc(C(=O)N2CC(O)C2)nc(Cl)n1 ZINC000300856829 352577822 /nfs/dbraw/zinc/57/78/22/352577822.db2.gz IJFASHFPABYVGM-UHFFFAOYSA-N 0 0 227.651 0.255 10 0 BCAERN CCC1(O)CN(c2nc(N)ns2)C1 ZINC000307406043 352581263 /nfs/dbraw/zinc/58/12/63/352581263.db2.gz CVVUGNFTPGXCNE-UHFFFAOYSA-N 0 0 200.267 0.081 10 0 BCAERN Nc1nn(S(=O)(=O)C2CC2)cc1Cl ZINC000307482626 352619870 /nfs/dbraw/zinc/61/98/70/352619870.db2.gz ZDLIAKXUEPDYMM-UHFFFAOYSA-N 0 0 221.669 0.459 10 0 BCAERN CC1(C)CCN1C(=O)[C@@H]1CSCN1 ZINC000307532576 352638555 /nfs/dbraw/zinc/63/85/55/352638555.db2.gz ZJKRIMMCSPKENR-ZETCQYMHSA-N 0 0 200.307 0.660 10 0 BCAERN Cc1ccc(CS(N)(=O)=O)nc1C ZINC000307536809 352642849 /nfs/dbraw/zinc/64/28/49/352642849.db2.gz TYAFJDZUVKIFCM-UHFFFAOYSA-N 0 0 200.263 0.487 10 0 BCAERN O=S1(=O)CC(NCc2cncs2)C1 ZINC000307539093 352643329 /nfs/dbraw/zinc/64/33/29/352643329.db2.gz TYQWDFDWTKEUOV-UHFFFAOYSA-N 0 0 218.303 0.030 10 0 BCAERN NS(=O)(=O)c1ccc(NCCF)cc1 ZINC000307538354 352643446 /nfs/dbraw/zinc/64/34/46/352643446.db2.gz RTWRECUHTPBXNY-UHFFFAOYSA-N 0 0 218.253 0.715 10 0 BCAERN Cc1nsc(NC2CS(=O)(=O)C2)n1 ZINC000307541176 352644892 /nfs/dbraw/zinc/64/48/92/352644892.db2.gz XEQFYPBBTUFWPH-UHFFFAOYSA-N 0 0 219.291 0.055 10 0 BCAERN C[C@H]1CCC[C@H]1NC(=O)C(F)(F)CN ZINC000307556561 352649439 /nfs/dbraw/zinc/64/94/39/352649439.db2.gz ZJXBCCHRSQBIJU-NKWVEPMBSA-N 0 0 206.236 0.885 10 0 BCAERN COCc1c(F)cccc1S(N)(=O)=O ZINC000133895417 352650015 /nfs/dbraw/zinc/65/00/15/352650015.db2.gz JIHBHVKJMCFENM-UHFFFAOYSA-N 0 0 219.237 0.620 10 0 BCAERN CNC1(c2nccs2)COCCOC1 ZINC000307574998 352658313 /nfs/dbraw/zinc/65/83/13/352658313.db2.gz HZLJYBQGOGWOIV-UHFFFAOYSA-N 0 0 214.290 0.605 10 0 BCAERN [NH3+][C@H](CNc1cc(F)cc(F)c1)C(=O)[O-] ZINC000232443511 352667228 /nfs/dbraw/zinc/66/72/28/352667228.db2.gz WQMAJASABACCTO-MRVPVSSYSA-N 0 0 216.187 0.789 10 0 BCAERN O=C1C[C@@H](Nc2nsnc2Cl)CN1 ZINC000229241699 352668977 /nfs/dbraw/zinc/66/89/77/352668977.db2.gz SJFFZLJRNWXGQB-GSVOUGTGSA-N 0 0 218.669 0.492 10 0 BCAERN Cc1cnc(Cl)nc1N[C@@H]1CNC(=O)C1 ZINC000229241807 352669076 /nfs/dbraw/zinc/66/90/76/352669076.db2.gz MVIPYVSJYNDWTL-LURJTMIESA-N 0 0 226.667 0.739 10 0 BCAERN CC(C)[C@@H]1[C@@H](C)NC[C@@H](C)S1(=O)=O ZINC000307484475 352620187 /nfs/dbraw/zinc/62/01/87/352620187.db2.gz AQQYJEWWSURHHL-IWSPIJDZSA-N 0 0 205.323 0.806 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1cccc(Cl)c1F ZINC000229247496 352670000 /nfs/dbraw/zinc/67/00/00/352670000.db2.gz NNPHWHVOLVNXOO-SFYZADRCSA-N 0 0 233.626 0.924 10 0 BCAERN CO[C@@H]1COCC[C@@H]1NC(=O)n1ccnc1 ZINC000307493419 352624746 /nfs/dbraw/zinc/62/47/46/352624746.db2.gz QVMMRLYZBFRUBN-DTWKUNHWSA-N 0 0 225.248 0.245 10 0 BCAERN CO[C@]1(C)CCN(S(=O)(=O)C(C)C)C1 ZINC000307512435 352632356 /nfs/dbraw/zinc/63/23/56/352632356.db2.gz DVRYZCIGPYERTJ-SECBINFHSA-N 0 0 221.322 0.835 10 0 BCAERN O=C([C@@H]1CCCCO1)N1CCCC(=O)C1 ZINC000133876122 352633580 /nfs/dbraw/zinc/63/35/80/352633580.db2.gz VYTNLAWXTDYJHT-JTQLQIEISA-N 0 0 211.261 0.747 10 0 BCAERN Cc1nsc(N[C@H]2COC[C@@H]2O)n1 ZINC000307530150 352635422 /nfs/dbraw/zinc/63/54/22/352635422.db2.gz VHPJXMLAAQIOAB-WDSKDSINSA-N 0 0 201.251 0.018 10 0 BCAERN CCN1C(=O)[C@H](C)N[C@]12CCSC2 ZINC000307531757 352638271 /nfs/dbraw/zinc/63/82/71/352638271.db2.gz XUPFPWMYVMGGRT-IONNQARKSA-N 0 0 200.307 0.660 10 0 BCAERN NCC(F)(F)C(=O)N=S1(=O)CCCC1 ZINC000307621364 352691856 /nfs/dbraw/zinc/69/18/56/352691856.db2.gz BXXATZDLYDKZRB-UHFFFAOYSA-N 0 0 226.248 0.369 10 0 BCAERN C[S@](=O)CCNc1cc(Cl)ncn1 ZINC000229267044 352732919 /nfs/dbraw/zinc/73/29/19/352732919.db2.gz FMVWJOYFOBPNQJ-ZDUSSCGKSA-N 0 0 219.697 0.920 10 0 BCAERN C[C@H](N)C(=O)NC(=O)NCc1ccccc1 ZINC000307648150 352738144 /nfs/dbraw/zinc/73/81/44/352738144.db2.gz OKLHQOLZNVWSSH-QMMMGPOBSA-N 0 0 221.260 0.360 10 0 BCAERN CC1CCN(C(=O)C(F)(F)CN)CC1 ZINC000307651207 352742690 /nfs/dbraw/zinc/74/26/90/352742690.db2.gz LMCUDPSBUOGCGJ-UHFFFAOYSA-N 0 0 206.236 0.839 10 0 BCAERN CC[C@H](O)C(=O)Nc1cc(Cl)[nH]n1 ZINC000307675577 352753965 /nfs/dbraw/zinc/75/39/65/352753965.db2.gz FUVRBRULDLNCFC-BYPYZUCNSA-N 0 0 203.629 0.773 10 0 BCAERN CNS(=O)(=O)c1cnn(C(C)C)c1F ZINC000307679112 352756510 /nfs/dbraw/zinc/75/65/10/352756510.db2.gz LSRXQFWHYONMNF-UHFFFAOYSA-N 0 0 221.257 0.511 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)C[C@H](C)C1 ZINC000412038641 191248277 /nfs/dbraw/zinc/24/82/77/191248277.db2.gz OWCPAHPKOGSDMQ-VHSXEESVSA-N 0 0 239.323 0.457 10 0 BCAERN O=C1CCN([S@@](=O)C2CCCC2)C1 ZINC000307681372 352784056 /nfs/dbraw/zinc/78/40/56/352784056.db2.gz XLUNSWGDEKPUOM-ZDUSSCGKSA-N 0 0 201.291 0.868 10 0 BCAERN Cn1cnnc1CNc1ncccc1F ZINC000054700659 180794701 /nfs/dbraw/zinc/79/47/01/180794701.db2.gz PUYGGHMRJAIQEZ-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN Cn1cnnc1CNc1nsnc1Cl ZINC000050421937 180794759 /nfs/dbraw/zinc/79/47/59/180794759.db2.gz WDMYQWWDGFLRDA-UHFFFAOYSA-N 0 0 230.684 0.932 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)C1(C)C ZINC000307690986 352935583 /nfs/dbraw/zinc/93/55/83/352935583.db2.gz NYSDUWJDJOMVQD-HTQZYQBOSA-N 0 0 201.266 0.695 10 0 BCAERN C[C@@H](NC(=O)CCCCO)[C@@H]1CCCO1 ZINC000092173565 538106084 /nfs/dbraw/zinc/10/60/84/538106084.db2.gz GQSBEOFOPNPQGK-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN Cn1ncc(C(=O)NC[C@H]2CCCC[C@@H]2O)n1 ZINC000284359410 180812840 /nfs/dbraw/zinc/81/28/40/180812840.db2.gz NQJMGQNRCKWTLG-SCZZXKLOSA-N 0 0 238.291 0.096 10 0 BCAERN CC(=O)Nc1c2cccnc2oc1C(N)=O ZINC000090759660 187924026 /nfs/dbraw/zinc/92/40/26/187924026.db2.gz KOFJRRGHQBGZSD-UHFFFAOYSA-N 0 0 219.200 0.885 10 0 BCAERN C[N@@H+]1CC[C@H](Oc2nc[n-]c(=O)c2Cl)C1 ZINC000307697709 352955037 /nfs/dbraw/zinc/95/50/37/352955037.db2.gz MDZJTNGUGHXBEA-LURJTMIESA-N 0 0 229.667 0.919 10 0 BCAERN O=C(Cc1ccsc1)N1C[C@@H](O)CO1 ZINC000306441450 353015316 /nfs/dbraw/zinc/01/53/16/353015316.db2.gz SPQFDWJOZKRBKI-MRVPVSSYSA-N 0 0 213.258 0.425 10 0 BCAERN CC1(C)CCN(C[C@H]2CO2)CC[S@@]1=O ZINC000306464941 353016583 /nfs/dbraw/zinc/01/65/83/353016583.db2.gz DFAFLRNZWHXIAB-XPTSAGLGSA-N 0 0 217.334 0.618 10 0 BCAERN CC(C)N1C(=O)C[C@@H](NCc2cn[nH]c2)C1=O ZINC000038006458 187943352 /nfs/dbraw/zinc/94/33/52/187943352.db2.gz HUYLZXVYWMKZSV-SECBINFHSA-N 0 0 236.275 0.035 10 0 BCAERN CN(C[C@H]1CCCOC1)C1=NC(=O)CS1 ZINC000306609418 353029483 /nfs/dbraw/zinc/02/94/83/353029483.db2.gz KGLHZDVPIQATMX-MRVPVSSYSA-N 0 0 228.317 0.974 10 0 BCAERN CC(C)CS(=O)(=O)c1nsc(N)n1 ZINC000020388015 187936166 /nfs/dbraw/zinc/93/61/66/187936166.db2.gz JSYZVQNDDCTCSR-UHFFFAOYSA-N 0 0 221.307 0.550 10 0 BCAERN CN(C(=O)C1(C(=O)[O-])CCC1)C1CC[NH2+]CC1 ZINC000050291448 187953436 /nfs/dbraw/zinc/95/34/36/187953436.db2.gz PWUDAETZABUZBJ-UHFFFAOYSA-N 0 0 240.303 0.452 10 0 BCAERN Cc1ccc(N)c(C(=O)NC(C)(C)C(N)=O)c1 ZINC000053005343 187954035 /nfs/dbraw/zinc/95/40/35/187954035.db2.gz GJRGLVPPXWLZQK-UHFFFAOYSA-N 0 0 235.287 0.571 10 0 BCAERN Nc1ccc2[nH]c(C(=O)N3CC[C@@H](O)C3)cc2c1 ZINC000062834567 187958289 /nfs/dbraw/zinc/95/82/89/187958289.db2.gz IAPJDMGCHNQMMN-SNVBAGLBSA-N 0 0 245.282 0.957 10 0 BCAERN COCc1cc(=O)n2c(n1)N(CC1CC1)CC2 ZINC000065288402 187958752 /nfs/dbraw/zinc/95/87/52/187958752.db2.gz IWPBIMDRAMSAAH-UHFFFAOYSA-N 0 0 235.287 0.620 10 0 BCAERN COc1c(C)nc2sc(N)nn2c1=O ZINC000306934268 353045943 /nfs/dbraw/zinc/04/59/43/353045943.db2.gz GFOLLCHTCPYKRP-UHFFFAOYSA-N 0 0 212.234 0.050 10 0 BCAERN C[C@@H]1[C@@H](CO)CCN1Cc1cnns1 ZINC000306949334 353046354 /nfs/dbraw/zinc/04/63/54/353046354.db2.gz VRUACJDMIFVVBH-HTQZYQBOSA-N 0 0 213.306 0.741 10 0 BCAERN Cn1cc([C@H](N)C(=O)c2ccc[nH]2)cn1 ZINC000306938842 353046732 /nfs/dbraw/zinc/04/67/32/353046732.db2.gz KBRDBWFIUNEABV-VIFPVBQESA-N 0 0 204.233 0.631 10 0 BCAERN Cc1c(O)n2ncc(Br)c2[nH]c1=O ZINC000307125506 353056143 /nfs/dbraw/zinc/05/61/43/353056143.db2.gz UFBCDPGNKHJAQJ-GSVOUGTGSA-N 0 0 244.048 0.874 10 0 BCAERN CC[C@@H]1CN(C(=O)NC(C)C)C[C@H]1O ZINC000307719261 353109011 /nfs/dbraw/zinc/10/90/11/353109011.db2.gz QYQSGLSSYYSWJN-RKDXNWHRSA-N 0 0 200.282 0.807 10 0 BCAERN O=C([O-])C1C[NH+](C[C@@H]2CCCC[C@H]2O)C1 ZINC000307553775 353084010 /nfs/dbraw/zinc/08/40/10/353084010.db2.gz FMVDNWASZXYVCR-WCBMZHEXSA-N 0 0 213.277 0.554 10 0 BCAERN CNC(=O)c1sccc1S(C)(=O)=O ZINC000307707662 353096296 /nfs/dbraw/zinc/09/62/96/353096296.db2.gz HUSNINZMDCZKCO-UHFFFAOYSA-N 0 0 219.287 0.511 10 0 BCAERN Cc1c2c(ccc1N)CS(=O)(=O)N2C ZINC000083256885 188008518 /nfs/dbraw/zinc/00/85/18/188008518.db2.gz SUOXSTCXGCLHOI-UHFFFAOYSA-N 0 0 212.274 0.857 10 0 BCAERN CC(C)C[C@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000121637524 188008767 /nfs/dbraw/zinc/00/87/67/188008767.db2.gz STBGBQIMMTYPEG-IUCAKERBSA-N 0 0 212.293 0.673 10 0 BCAERN CC1(C)c2ccc(N)cc2C(=O)NC1=O ZINC000034088878 188012268 /nfs/dbraw/zinc/01/22/68/188012268.db2.gz SFEHKRXHTPYTHM-UHFFFAOYSA-N 0 0 204.229 0.816 10 0 BCAERN CS[C@@H]1CC[C@H]1N1C(=O)CNC1=O ZINC000307753360 353128968 /nfs/dbraw/zinc/12/89/68/353128968.db2.gz VMQJSCBZQAGXNW-PHDIDXHHSA-N 0 0 200.263 0.432 10 0 BCAERN CCN1C(=O)CNC12CCSCC2 ZINC000307757094 353130545 /nfs/dbraw/zinc/13/05/45/353130545.db2.gz KBCUBPOHEHNTEC-UHFFFAOYSA-N 0 0 200.307 0.661 10 0 BCAERN O[C@H](CF)C[NH+]1CCC2(CC1)OCCO2 ZINC000307730943 353120673 /nfs/dbraw/zinc/12/06/73/353120673.db2.gz IWODQIHHKXKVQY-SECBINFHSA-N 0 0 219.256 0.156 10 0 BCAERN N#Cc1ccc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)nn1 ZINC000398839043 353166767 /nfs/dbraw/zinc/16/67/67/353166767.db2.gz JPHGFIOFWVSESK-JBLDHEPKSA-N 0 0 244.298 0.945 10 0 BCAERN Cc1nn(CC(C)(CO)CO)c(C)c1N ZINC000309071127 538110205 /nfs/dbraw/zinc/11/02/05/538110205.db2.gz DBNITOBOZGUKCP-UHFFFAOYSA-N 0 0 213.281 0.073 10 0 BCAERN Cc1cc(C[C@H](O)c2cn[nH]c2)n(C)n1 ZINC000309093067 538110356 /nfs/dbraw/zinc/11/03/56/538110356.db2.gz FOTCPRKLOWYPJL-JTQLQIEISA-N 0 0 206.249 0.728 10 0 BCAERN Cc1cnc(N)c([C@@H](O)c2cn[nH]c2)c1 ZINC000309121191 538110459 /nfs/dbraw/zinc/11/04/59/538110459.db2.gz UEYJTROOEACQIY-VIFPVBQESA-N 0 0 204.233 0.777 10 0 BCAERN Nc1ccc2ccn(C[C@H](O)CO)c2c1 ZINC000122075445 538110622 /nfs/dbraw/zinc/11/06/22/538110622.db2.gz AZGPZBGYXILUTE-JTQLQIEISA-N 0 0 206.245 0.577 10 0 BCAERN CC(C)[C@H](C)NC(=O)c1cnn(C)c1N ZINC000134406568 538112066 /nfs/dbraw/zinc/11/20/66/538112066.db2.gz XGYOIOQKSYCEGB-ZETCQYMHSA-N 0 0 210.281 0.777 10 0 BCAERN C[C@@H](CC1CCC1)NC(=O)[C@@H]1COCCN1 ZINC000638996508 353233055 /nfs/dbraw/zinc/23/30/55/353233055.db2.gz MMYRPPWNWJLDFS-ONGXEEELSA-N 0 0 226.320 0.670 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1cnn(C)c1N ZINC000134406541 538112131 /nfs/dbraw/zinc/11/21/31/538112131.db2.gz XGYOIOQKSYCEGB-SSDOTTSWSA-N 0 0 210.281 0.777 10 0 BCAERN Cn1nc([C@H]2COCCO2)[nH]c1=S ZINC000127815778 353274465 /nfs/dbraw/zinc/27/44/65/353274465.db2.gz LEPCANBPFWURCE-RXMQYKEDSA-N 0 0 201.251 0.192 10 0 BCAERN C[C@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1O ZINC000127104666 353261320 /nfs/dbraw/zinc/26/13/20/353261320.db2.gz DHEZJRQAABKYBF-WDSKDSINSA-N 0 0 211.183 0.778 10 0 BCAERN C[C@@H]1C[C@@H]([NH+]2CC(C(=O)[O-])C2)C[C@H](C)O1 ZINC000252200157 363211158 /nfs/dbraw/zinc/21/11/58/363211158.db2.gz WDOVWLMHFCCDEQ-DIYOJNKTSA-N 0 0 213.277 0.959 10 0 BCAERN COC(=O)[C@H]1C(=O)NC[C@@H]1c1ccco1 ZINC000196153406 188259013 /nfs/dbraw/zinc/25/90/13/188259013.db2.gz WFYNXJXBBLTSKT-HTRCEHHLSA-N 0 0 209.201 0.282 10 0 BCAERN COc1ccc(C[C@@H]2CNC(=O)N2)cc1OC ZINC000006018622 188268802 /nfs/dbraw/zinc/26/88/02/188268802.db2.gz DFBTUSRLMAAUHX-SECBINFHSA-N 0 0 236.271 0.928 10 0 BCAERN CC(=O)NCC(=O)Nc1c(C)n[nH]c1C ZINC000036734083 188278807 /nfs/dbraw/zinc/27/88/07/188278807.db2.gz KLPYDZOQDAIHPP-UHFFFAOYSA-N 0 0 210.237 0.101 10 0 BCAERN CC(C)N1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 ZINC000036190329 188278941 /nfs/dbraw/zinc/27/89/41/188278941.db2.gz SNDQBXMLWWLZSU-SNVBAGLBSA-N 0 0 214.309 0.733 10 0 BCAERN Nc1ccc(SC[C@@H]2CNC(=O)O2)cn1 ZINC000037192596 188280126 /nfs/dbraw/zinc/28/01/26/188280126.db2.gz QTBYZOBVCVCBRU-LURJTMIESA-N 0 0 225.273 0.864 10 0 BCAERN Nc1ccc(SC[C@H]2CNC(=O)O2)cn1 ZINC000037192597 188280188 /nfs/dbraw/zinc/28/01/88/188280188.db2.gz QTBYZOBVCVCBRU-ZCFIWIBFSA-N 0 0 225.273 0.864 10 0 BCAERN O=C(c1ccc(=O)oc1)N1CCCC[C@@H]1CO ZINC000036792590 188285675 /nfs/dbraw/zinc/28/56/75/188285675.db2.gz QMMXMKYAYDSIJL-SNVBAGLBSA-N 0 0 237.255 0.627 10 0 BCAERN Nc1c[nH]c(C(=O)N2CCCC[C@@H]2CO)c1 ZINC000036863513 188285809 /nfs/dbraw/zinc/28/58/09/188285809.db2.gz QABZEZPSGCSWSR-SECBINFHSA-N 0 0 223.276 0.584 10 0 BCAERN CC(=O)NCCn1c(N)cc2ccccc2c1=O ZINC000036746645 188285973 /nfs/dbraw/zinc/28/59/73/188285973.db2.gz CYUYXXUYSNXEEU-UHFFFAOYSA-N 0 0 245.282 0.720 10 0 BCAERN COc1cc(N)ccc1S(=O)(=O)NC1CC1 ZINC000037054590 188286515 /nfs/dbraw/zinc/28/65/15/188286515.db2.gz YUSZIFTVPZFUER-UHFFFAOYSA-N 0 0 242.300 0.718 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040471363 188291480 /nfs/dbraw/zinc/29/14/80/188291480.db2.gz RDKBPENYPMWWFU-BDAKNGLRSA-N 0 0 228.292 0.354 10 0 BCAERN CCOC(=O)C(=O)N(CCOC)[C@@H](C)C1CC1 ZINC000042690508 188294804 /nfs/dbraw/zinc/29/48/04/188294804.db2.gz IQLCOMKCFDOYCQ-VIFPVBQESA-N 0 0 243.303 0.823 10 0 BCAERN CC(C)C[C@@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000082961280 188295416 /nfs/dbraw/zinc/29/54/16/188295416.db2.gz GGSSXKYFUPFZKV-SFYZADRCSA-N 0 0 216.281 0.339 10 0 BCAERN Cc1ccc(CNC(=O)c2ccc(N)nn2)o1 ZINC000053043674 188300268 /nfs/dbraw/zinc/30/02/68/188300268.db2.gz LEXBZATZOIQVJU-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCO[C@H](C)C1 ZINC000055170435 188300449 /nfs/dbraw/zinc/30/04/49/188300449.db2.gz BQQOVZSIVMFYOM-ZCFIWIBFSA-N 0 0 241.316 0.895 10 0 BCAERN CSc1ccc([C@@H]([NH3+])c2nnn[n-]2)cc1 ZINC000040397340 188304197 /nfs/dbraw/zinc/30/41/97/188304197.db2.gz UIBQULOHVLONOT-MRVPVSSYSA-N 0 0 221.289 0.970 10 0 BCAERN CC1=CS[C@]2(NC(=S)N2C)N1C ZINC000072230976 188307331 /nfs/dbraw/zinc/30/73/31/188307331.db2.gz BEFUVHCUBZEVIP-SSDOTTSWSA-N 0 0 201.320 0.958 10 0 BCAERN O=c1[nH]nc2ccnc(NCC3CC3)n21 ZINC000057346332 188259202 /nfs/dbraw/zinc/25/92/02/188259202.db2.gz YJDKPIJPVHFRIJ-UHFFFAOYSA-N 0 0 205.221 0.240 10 0 BCAERN CCOCC(=O)N1CCS[C@@H](C)C1 ZINC000122501173 324046086 /nfs/dbraw/zinc/04/60/86/324046086.db2.gz JPODZYIRIMQPGG-QMMMGPOBSA-N 0 0 203.307 0.987 10 0 BCAERN Nc1c(Cl)ncnc1OC1COC1 ZINC000165346936 353306972 /nfs/dbraw/zinc/30/69/72/353306972.db2.gz JQJOCTGHDCSPSZ-UHFFFAOYSA-N 0 0 201.613 0.490 10 0 BCAERN CNc1cncc(OC2CC2)c1C(N)=O ZINC000095729421 188320789 /nfs/dbraw/zinc/32/07/89/188320789.db2.gz UAJFYUBJOMNKEC-UHFFFAOYSA-N 0 0 207.233 0.763 10 0 BCAERN NC(=O)c1ccccc1-n1nnc2cccnc21 ZINC000139090860 188318636 /nfs/dbraw/zinc/31/86/36/188318636.db2.gz WGYZBDIXJNXNLI-UHFFFAOYSA-N 0 0 239.238 0.914 10 0 BCAERN CC(=O)N[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000138352046 188319332 /nfs/dbraw/zinc/31/93/32/188319332.db2.gz JEQYQXCHXPXREQ-LLVKDONJSA-N 0 0 246.266 0.450 10 0 BCAERN CC[C@H](C)NC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000343286709 353356390 /nfs/dbraw/zinc/35/63/90/353356390.db2.gz YQFJPYNRQKAQSZ-AEJSXWLSSA-N 0 0 230.308 0.576 10 0 BCAERN COC(=O)C1(C(=O)OC)CCC(=O)CC1 ZINC000032192125 353358203 /nfs/dbraw/zinc/35/82/03/353358203.db2.gz FDDZUXVRYUWEBU-UHFFFAOYSA-N 0 0 214.217 0.462 10 0 BCAERN CSc1ccc(NCC(=O)N(C)C)nn1 ZINC000301525499 188336901 /nfs/dbraw/zinc/33/69/01/188336901.db2.gz MZDWZDMDBMFXPU-UHFFFAOYSA-N 0 0 226.305 0.699 10 0 BCAERN COC(=O)c1nnc(-c2cn[nH]c2C)o1 ZINC000165550442 353386463 /nfs/dbraw/zinc/38/64/63/353386463.db2.gz KLIDQWTWLLWGQP-UHFFFAOYSA-N 0 0 208.177 0.555 10 0 BCAERN CC(C)(CO)NC(=O)Cc1csc(N)n1 ZINC000055271370 188355801 /nfs/dbraw/zinc/35/58/01/188355801.db2.gz UCODEKCQQRZRQA-UHFFFAOYSA-N 0 0 229.305 0.155 10 0 BCAERN O=C([O-])[C@]1([C@H]2CCSC2)CC[NH2+]C1 ZINC000405447088 353419895 /nfs/dbraw/zinc/41/98/95/353419895.db2.gz FSEAVHQCEIPIOU-IONNQARKSA-N 0 0 201.291 0.804 10 0 BCAERN C[C@@H]1CCC[N@@H+]1[C@H]1COC[C@@]1(C)C(=O)[O-] ZINC000252222775 363223196 /nfs/dbraw/zinc/22/31/96/363223196.db2.gz ZMPNGMCSFKMFOQ-WCABBAIRSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCC[C@H]2C(=O)[O-])CN1C ZINC000252215344 363221113 /nfs/dbraw/zinc/22/11/13/363221113.db2.gz ZBLFFZUDQSCTDY-UTLUCORTSA-N 0 0 212.293 0.628 10 0 BCAERN C[C@H]1CN(C(=O)C2CC(=O)C2)C[C@H](C)O1 ZINC000136022855 491051934 /nfs/dbraw/zinc/05/19/34/491051934.db2.gz IJMYOFDMRFXBDQ-YUMQZZPRSA-N 0 0 211.261 0.601 10 0 BCAERN CC(=O)Oc1ccc(CC(=O)C=O)cc1 ZINC000002507543 188408422 /nfs/dbraw/zinc/40/84/22/188408422.db2.gz WTTNJGRXXQNHFV-UHFFFAOYSA-N 0 0 206.197 0.922 10 0 BCAERN CCn1c(C)nnc1CN[C@@H]1C[C@H](O)C1(C)C ZINC000577862096 366089233 /nfs/dbraw/zinc/08/92/33/366089233.db2.gz WFHVELZHEGGRTD-ZJUUUORDSA-N 0 0 238.335 0.855 10 0 BCAERN C[C@@H](O)CNc1cn[nH]c(=O)c1Br ZINC000135896377 353587328 /nfs/dbraw/zinc/58/73/28/353587328.db2.gz SAUIWYQDEHGGCQ-SCSAIBSYSA-N 0 0 248.080 0.325 10 0 BCAERN CCNS(=O)(=O)Nc1ccccc1 ZINC000062106726 353550988 /nfs/dbraw/zinc/55/09/88/353550988.db2.gz IUSARBWRQIXKOB-UHFFFAOYSA-N 0 0 200.263 0.953 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)NC[C@@H](C(=O)[O-])C(C)C ZINC000226940227 491053138 /nfs/dbraw/zinc/05/31/38/491053138.db2.gz LIYBJDOHDLGSAF-IVZWLZJFSA-N 0 0 244.335 0.833 10 0 BCAERN C[C@@H]1CCC[C@@](CO)(NS(C)(=O)=O)C1 ZINC000053108730 353638235 /nfs/dbraw/zinc/63/82/35/353638235.db2.gz NDEYWSLYWXTTDR-RKDXNWHRSA-N 0 0 221.322 0.477 10 0 BCAERN C[C@H]1CCC[C@](CO)(NS(C)(=O)=O)C1 ZINC000053108739 353638447 /nfs/dbraw/zinc/63/84/47/353638447.db2.gz NDEYWSLYWXTTDR-IUCAKERBSA-N 0 0 221.322 0.477 10 0 BCAERN Nc1nc(Br)n(CC(F)F)n1 ZINC000231802959 353662254 /nfs/dbraw/zinc/66/22/54/353662254.db2.gz PIOWNGFYFOCMAL-UHFFFAOYSA-N 0 0 227.012 0.888 10 0 BCAERN CC(C)n1nccc1NS(N)(=O)=O ZINC000232773497 353761889 /nfs/dbraw/zinc/76/18/89/353761889.db2.gz JYHCNPZBGONTLF-UHFFFAOYSA-N 0 0 204.255 0.079 10 0 BCAERN CCCNC(=S)N1CCN(C)C[C@H]1C ZINC000233095241 353795677 /nfs/dbraw/zinc/79/56/77/353795677.db2.gz RUMIHIFJLTUNMC-SECBINFHSA-N 0 0 215.366 0.907 10 0 BCAERN CCOC(=O)C(O)=C1CC(C)(C)OC1=O ZINC000606303506 353858862 /nfs/dbraw/zinc/85/88/62/353858862.db2.gz NLFMUHDYODMECI-ZCFIWIBFSA-N 0 0 214.217 0.460 10 0 BCAERN N#CN1CC(NC(=O)Cc2ccccc2)C1 ZINC000090568985 181053134 /nfs/dbraw/zinc/05/31/34/181053134.db2.gz POKGTSHLTONAPI-UHFFFAOYSA-N 0 0 215.256 0.511 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N1CCC(O)CC1 ZINC000343949539 354069596 /nfs/dbraw/zinc/06/95/96/354069596.db2.gz JEZKJMMXVDUBIX-WCBMZHEXSA-N 0 0 228.292 0.330 10 0 BCAERN CCO[C@@H]1CNC(=O)N(CC)C(=O)C1 ZINC000301017730 363296615 /nfs/dbraw/zinc/29/66/15/363296615.db2.gz PICDNGMPJDHCPA-ZETCQYMHSA-N 0 0 200.238 0.353 10 0 BCAERN CC[C@H](N[C@H](C)c1ncc(C)o1)C(N)=O ZINC000230642972 363316173 /nfs/dbraw/zinc/31/61/73/363316173.db2.gz OYPNMBNDOJHVNJ-SFYZADRCSA-N 0 0 211.265 0.898 10 0 BCAERN Cc1c[nH]cc1C(=O)N1C[C@H](F)C[C@@H]1CO ZINC000334629189 354370956 /nfs/dbraw/zinc/37/09/56/354370956.db2.gz SVGVWUBXIRIAHY-RKDXNWHRSA-N 0 0 226.251 0.868 10 0 BCAERN CC(C)c1nc(CN2C[C@H](O)C[C@@H]2CO)no1 ZINC000179173750 366218347 /nfs/dbraw/zinc/21/83/47/366218347.db2.gz PEVCRPZXDWCXBA-RKDXNWHRSA-N 0 0 241.291 0.121 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1(C)CCC1 ZINC000334749512 354474815 /nfs/dbraw/zinc/47/48/15/354474815.db2.gz DTUKROOSIKPEDE-IUCAKERBSA-N 0 0 224.304 0.960 10 0 BCAERN COC(=O)[C@H](NCC1(O)CCC1)C1CC1 ZINC000234556961 363423306 /nfs/dbraw/zinc/42/33/06/363423306.db2.gz RAXUSDVXRDXLTL-SECBINFHSA-N 0 0 213.277 0.443 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040482361 358490858 /nfs/dbraw/zinc/49/08/58/358490858.db2.gz DWDJYAKNWNLNSD-DTWKUNHWSA-N 0 0 228.292 0.498 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCOC[C@@H]2O)[C@H](C)O1 ZINC000630088077 363413082 /nfs/dbraw/zinc/41/30/82/363413082.db2.gz HOACXCCFKBNXSN-KJPMQGKISA-N 0 0 243.303 0.066 10 0 BCAERN CCn1c(C)nnc1CN1CCO[C@@H](C)C1 ZINC000195046223 354906935 /nfs/dbraw/zinc/90/69/35/354906935.db2.gz WXTFFXRROUAOJG-VIFPVBQESA-N 0 0 224.308 0.827 10 0 BCAERN NS(=O)(=O)C1(Br)CC1 ZINC000039054565 355122898 /nfs/dbraw/zinc/12/28/98/355122898.db2.gz YPHICZHBSNHXIT-UHFFFAOYSA-N 0 0 200.057 0.160 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1ccnc(C#N)n1 ZINC000389583279 355216508 /nfs/dbraw/zinc/21/65/08/355216508.db2.gz ICAFWESMDYNOIL-YUMQZZPRSA-N 0 0 204.233 0.359 10 0 BCAERN CCc1ccc(CO)cc1S(N)(=O)=O ZINC000084152240 355305077 /nfs/dbraw/zinc/30/50/77/355305077.db2.gz JMMMKWMXLINLKU-UHFFFAOYSA-N 0 0 215.274 0.389 10 0 BCAERN NC(=[NH2+])Nc1ncc(Cl)cc1OCC(=O)[O-] ZINC000013436537 181191428 /nfs/dbraw/zinc/19/14/28/181191428.db2.gz NAXDDPVMUQQSRH-UHFFFAOYSA-N 0 0 244.638 0.504 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H](CO)CC(F)F)O1 ZINC000430520280 191628150 /nfs/dbraw/zinc/62/81/50/191628150.db2.gz NZCSCYDCLWHTDO-BWZBUEFSSA-N 0 0 237.246 0.686 10 0 BCAERN C[C@@H]1C[C@@H](CNC(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000389074817 355597156 /nfs/dbraw/zinc/59/71/56/355597156.db2.gz XLKHDLQAUSZXCU-KXUCPTDWSA-N 0 0 240.303 0.054 10 0 BCAERN N=C(NO)c1cnc(C(F)(F)F)nc1 ZINC000075848119 181199545 /nfs/dbraw/zinc/19/95/45/181199545.db2.gz PDFSUTVXSTVBJT-UHFFFAOYSA-N 0 0 206.127 0.800 10 0 BCAERN N=C(NO)S(=O)(=O)c1ccccc1 ZINC000073630108 181199571 /nfs/dbraw/zinc/19/95/71/181199571.db2.gz JGHHZFZMVNBPDI-UHFFFAOYSA-N 0 0 200.219 0.374 10 0 BCAERN O=C1NCC[C@H]1[NH2+]Cc1ccc(CO)cc1 ZINC000639301742 355642151 /nfs/dbraw/zinc/64/21/51/355642151.db2.gz BCOPIEFTOLEHBC-LLVKDONJSA-N 0 0 220.272 0.157 10 0 BCAERN NC(=O)C1(c2ncc(Br)cn2)CC1 ZINC000095803037 181215392 /nfs/dbraw/zinc/21/53/92/181215392.db2.gz FDOFWSQAJIZGKL-UHFFFAOYSA-N 0 0 242.076 0.756 10 0 BCAERN NC(=O)C1CCN(C(=O)c2ccoc2)CC1 ZINC000022517948 181216137 /nfs/dbraw/zinc/21/61/37/181216137.db2.gz KQXXYUKQASUVSA-UHFFFAOYSA-N 0 0 222.244 0.617 10 0 BCAERN CC1(C)C[C@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223456793 355923168 /nfs/dbraw/zinc/92/31/68/355923168.db2.gz JZNIIDNEBDMEML-ZCFIWIBFSA-N 0 0 215.278 0.487 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1ccc(C#N)nn1 ZINC000399310831 355931188 /nfs/dbraw/zinc/93/11/88/355931188.db2.gz BREGDOUPMNITOG-WPRPVWTQSA-N 0 0 218.260 0.698 10 0 BCAERN CO[C@@H](C)c1nsc(=N[C@H]2CC[NH2+]C2)[n-]1 ZINC000389357822 355981410 /nfs/dbraw/zinc/98/14/10/355981410.db2.gz MMINRTFVNUPTAN-BQBZGAKWSA-N 0 0 228.321 0.441 10 0 BCAERN Ic1[nH]nc2cncnc21 ZINC000114064132 355957152 /nfs/dbraw/zinc/95/71/52/355957152.db2.gz QTEPSNRIXHMSKM-UHFFFAOYSA-N 0 0 246.011 0.958 10 0 BCAERN NC(=O)CCCNC(=O)c1ccc2c[nH]nc2c1 ZINC000061670296 181222365 /nfs/dbraw/zinc/22/23/65/181222365.db2.gz AZENLJCQIADLPL-UHFFFAOYSA-N 0 0 246.270 0.558 10 0 BCAERN NC(=O)CNC(=O)c1ccc(N)cc1Cl ZINC000022142868 181236161 /nfs/dbraw/zinc/23/61/61/181236161.db2.gz XLKNEHIBCYSZRR-UHFFFAOYSA-N 0 0 227.651 0.137 10 0 BCAERN NC(=O)CNc1nncc2ccccc21 ZINC000035121703 181238337 /nfs/dbraw/zinc/23/83/37/181238337.db2.gz FHVRNPRSYUYZLI-UHFFFAOYSA-N 0 0 202.217 0.527 10 0 BCAERN NC(=O)COC(=O)c1ccc(F)c(N)c1 ZINC000041047938 181238457 /nfs/dbraw/zinc/23/84/57/181238457.db2.gz ULPQKWPHWAMIQT-UHFFFAOYSA-N 0 0 212.180 0.050 10 0 BCAERN NC(=O)COc1ccc([C@H]([NH3+])CC(=O)[O-])cc1 ZINC000005649554 181239071 /nfs/dbraw/zinc/23/90/71/181239071.db2.gz IHGBKKDKJAGMPU-SECBINFHSA-N 0 0 238.243 0.025 10 0 BCAERN NC(=O)CCOC(=O)COc1cccc(N)c1 ZINC000042290130 181226800 /nfs/dbraw/zinc/22/68/00/181226800.db2.gz NKKBNOUQWJAUDJ-UHFFFAOYSA-N 0 0 238.243 0.066 10 0 BCAERN NC(=O)CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000114201818 181230596 /nfs/dbraw/zinc/23/05/96/181230596.db2.gz ATPSQMRXRDHNHG-SECBINFHSA-N 0 0 208.265 0.422 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NC1CCCCCC1 ZINC000037481915 181241293 /nfs/dbraw/zinc/24/12/93/181241293.db2.gz HINBHNAVWAFSKA-SECBINFHSA-N 0 0 227.308 0.028 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc(F)cc1F ZINC000037623172 181241982 /nfs/dbraw/zinc/24/19/82/181241982.db2.gz BCXKEGRLGJSUCX-SSDOTTSWSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)Cc1ccc(N[C@@H]2CCOC2)cc1 ZINC000070966679 181247400 /nfs/dbraw/zinc/24/74/00/181247400.db2.gz OFFVLYKCLZAGKX-LLVKDONJSA-N 0 0 220.272 0.915 10 0 BCAERN NC(=O)Cc1cnc2ccc(O)cc2c1 ZINC000082162712 181247402 /nfs/dbraw/zinc/24/74/02/181247402.db2.gz CHKXIPJOYSHSOH-UHFFFAOYSA-N 0 0 202.213 0.968 10 0 BCAERN NC(=O)Cn1c2ccc(N)cc2nc1C1CC1 ZINC000052852239 181247978 /nfs/dbraw/zinc/24/79/78/181247978.db2.gz PHLMXWKHJZEYFL-UHFFFAOYSA-N 0 0 230.271 0.981 10 0 BCAERN NC(=O)Cn1ccc2c1cccc2CO ZINC000020436687 181248312 /nfs/dbraw/zinc/24/83/12/181248312.db2.gz VKCBIQQBUYYVRQ-UHFFFAOYSA-N 0 0 204.229 0.619 10 0 BCAERN NC(=O)Cn1ccc(NCc2cc[nH]c2)n1 ZINC000309505461 181248346 /nfs/dbraw/zinc/24/83/46/181248346.db2.gz MYUAQOMJBDHHDG-UHFFFAOYSA-N 0 0 219.248 0.309 10 0 BCAERN NC(=O)Cn1cc(NC[C@@H]2CCC=CO2)cn1 ZINC000050268410 181248350 /nfs/dbraw/zinc/24/83/50/181248350.db2.gz RQXZVCFBMPTASO-JTQLQIEISA-N 0 0 236.275 0.473 10 0 BCAERN NC(=O)Cn1cc(N[C@H]2CCCSC2)cn1 ZINC000061576302 181248600 /nfs/dbraw/zinc/24/86/00/181248600.db2.gz AOEXGYHEBOCAJL-QMMMGPOBSA-N 0 0 240.332 0.676 10 0 BCAERN NC(=O)NC(=O)c1cccc(Cl)c1N ZINC000082697303 181255416 /nfs/dbraw/zinc/25/54/16/181255416.db2.gz KSNQUVLEQIAQNO-UHFFFAOYSA-N 0 0 213.624 0.731 10 0 BCAERN NC(=O)NC(=O)CSc1ccc(N)cc1 ZINC000037182499 181256169 /nfs/dbraw/zinc/25/61/69/181256169.db2.gz FOENKHLIGVVJBF-UHFFFAOYSA-N 0 0 225.273 0.556 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000127992919 324798563 /nfs/dbraw/zinc/79/85/63/324798563.db2.gz JMAZMQKBOZRLIJ-ZJUUUORDSA-N 0 0 243.303 0.966 10 0 BCAERN NC(=O)[C@@H](NC[C@@H]1CCCO1)c1cccnc1 ZINC000037943148 181264739 /nfs/dbraw/zinc/26/47/39/181264739.db2.gz QPOMDOBTRYYRML-QWRGUYRKSA-N 0 0 235.287 0.377 10 0 BCAERN NC(=O)[C@@H]1C(=O)OC2(CC2)[C@H]1c1ccccc1 ZINC000001701135 181266313 /nfs/dbraw/zinc/26/63/13/181266313.db2.gz UIWOEEOOFYZUBE-ZJUUUORDSA-N 0 0 231.251 0.961 10 0 BCAERN NC(=O)[C@@H]1CCCCN1C(=O)c1ccc(O)cc1 ZINC000052076931 181267606 /nfs/dbraw/zinc/26/76/06/181267606.db2.gz BNDQWQRZUDQVFP-NSHDSACASA-N 0 0 248.282 0.872 10 0 BCAERN NC(=O)[C@@H]1CCCCN1C(=O)c1ccc(N)cc1 ZINC000037799391 181268254 /nfs/dbraw/zinc/26/82/54/181268254.db2.gz BTDUSFQLKFWGGW-NSHDSACASA-N 0 0 247.298 0.749 10 0 BCAERN CCCCN(C)C(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000082961137 168763337 /nfs/dbraw/zinc/76/33/37/168763337.db2.gz PVPURXMOPVEEQC-ZETCQYMHSA-N 0 0 202.254 0.047 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)c1cccs1 ZINC000091785144 181272744 /nfs/dbraw/zinc/27/27/44/181272744.db2.gz RWCMIYFODMEFBA-ZETCQYMHSA-N 0 0 240.284 0.074 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@H](C)C(C)(C)C)C1 ZINC000190085188 356429722 /nfs/dbraw/zinc/42/97/22/356429722.db2.gz KJMAOOMZJAAOBH-MRVPVSSYSA-N 0 0 241.335 0.951 10 0 BCAERN NC(=O)[C@@]1(NCC(F)(F)F)CCSC1 ZINC000037971339 181275474 /nfs/dbraw/zinc/27/54/74/181275474.db2.gz SPKCIWBOLIYKMC-ZCFIWIBFSA-N 0 0 228.239 0.499 10 0 BCAERN N[C@H](CO)c1noc(-c2cccs2)n1 ZINC000129724847 356454518 /nfs/dbraw/zinc/45/45/18/356454518.db2.gz WGDMCXJZHOGLPF-RXMQYKEDSA-N 0 0 211.246 0.790 10 0 BCAERN N[C@@H](CO)c1noc(-c2cccs2)n1 ZINC000129725094 356455411 /nfs/dbraw/zinc/45/54/11/356455411.db2.gz WGDMCXJZHOGLPF-YFKPBYRVSA-N 0 0 211.246 0.790 10 0 BCAERN NC(=O)[C@H](C1CCCCC1)N1CC[NH2+]CC1 ZINC000037945636 181276980 /nfs/dbraw/zinc/27/69/80/181276980.db2.gz MRGKBYGUXYIVRQ-NSHDSACASA-N 0 0 225.336 0.326 10 0 BCAERN C[C@H]([C@H](O)C1=CCCC1)S(C)(=O)=O ZINC000167830998 356445269 /nfs/dbraw/zinc/44/52/69/356445269.db2.gz YENLOUVZUNKCKH-APPZFPTMSA-N 0 0 204.291 0.891 10 0 BCAERN CCC1(O)CCN(C(=O)N2CCOCC2)CC1 ZINC000336152653 134104774 /nfs/dbraw/zinc/10/47/74/134104774.db2.gz OUYOHELIGBWYQK-UHFFFAOYSA-N 0 0 242.319 0.676 10 0 BCAERN NC(=O)[C@H](O)C1CCN(CC(F)(F)F)CC1 ZINC000299747307 181278623 /nfs/dbraw/zinc/27/86/23/181278623.db2.gz COLPBXQFGCXOFI-SSDOTTSWSA-N 0 0 240.225 0.107 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)Nc1cccc(N)c1 ZINC000019230631 181280414 /nfs/dbraw/zinc/28/04/14/181280414.db2.gz SCGWZOYMLNVHBX-SNVBAGLBSA-N 0 0 248.286 0.750 10 0 BCAERN NC(=O)[C@H](NC[C@H]1CCCO1)c1cccnc1 ZINC000037943151 181277839 /nfs/dbraw/zinc/27/78/39/181277839.db2.gz QPOMDOBTRYYRML-GHMZBOCLSA-N 0 0 235.287 0.377 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCCCCO)O1 ZINC000193053180 356525814 /nfs/dbraw/zinc/52/58/14/356525814.db2.gz CRXUCOSQNAQICA-NXEZZACHSA-N 0 0 215.293 0.833 10 0 BCAERN CN1CCN(NCc2nccs2)CC1 ZINC000115449054 370663321 /nfs/dbraw/zinc/66/33/21/370663321.db2.gz UADFSFHCSLKHSB-UHFFFAOYSA-N 0 0 212.322 0.395 10 0 BCAERN NC(=O)c1c(N)oc2ccccc2c1=O ZINC000034237178 181286277 /nfs/dbraw/zinc/28/62/77/181286277.db2.gz LZYFQCWVUUUYEC-UHFFFAOYSA-N 0 0 204.185 0.474 10 0 BCAERN NC(=O)c1c(Cl)cccc1-n1cnc(N)n1 ZINC000052907562 181286346 /nfs/dbraw/zinc/28/63/46/181286346.db2.gz DWZYMHRMAGSBDG-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN NC(=O)c1[n-]c2ccccc2c(=O)c1O ZINC000097053950 181286503 /nfs/dbraw/zinc/28/65/03/181286503.db2.gz CLFOIAUIYQFDCM-UHFFFAOYSA-N 0 0 204.185 0.333 10 0 BCAERN Cn1nc([C@@H](O)c2ccccc2)oc1=O ZINC000222951687 491094799 /nfs/dbraw/zinc/09/47/99/491094799.db2.gz DJTLMYFPAZOMOK-QMMMGPOBSA-N 0 0 206.201 0.455 10 0 BCAERN CCC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000173812996 535318141 /nfs/dbraw/zinc/31/81/41/535318141.db2.gz ZXGTWEOANPKCBK-WDEREUQCSA-N 0 0 226.320 0.576 10 0 BCAERN CCCN1C(=O)[C@H]2NC=N[C@@H]2N(CCC)C1=O ZINC000002524733 356634207 /nfs/dbraw/zinc/63/42/07/356634207.db2.gz LCRRMBMUBNOQKQ-DTWKUNHWSA-N 0 0 238.291 0.397 10 0 BCAERN Nc1nc(N2CCCC2)nc2nc[nH]c21 ZINC000675050722 538472915 /nfs/dbraw/zinc/47/29/15/538472915.db2.gz LGQPOJMUKDYXBP-UHFFFAOYSA-N 0 0 204.237 0.487 10 0 BCAERN Cc1nn(C)c(C)c1[C@H](C)S(N)(=O)=O ZINC000050349910 538469829 /nfs/dbraw/zinc/46/98/29/538469829.db2.gz HFGFDNNJCXKMRA-ZETCQYMHSA-N 0 0 217.294 0.386 10 0 BCAERN CN1CCO[C@H](CN=c2[nH]cc(Cl)s2)C1 ZINC000380361482 538466421 /nfs/dbraw/zinc/46/64/21/538466421.db2.gz YSEUKODCGCZKOB-SSDOTTSWSA-N 0 0 247.751 0.961 10 0 BCAERN COC(=O)CNCc1cnn(CC2CCC2)c1 ZINC000675056862 538479141 /nfs/dbraw/zinc/47/91/41/538479141.db2.gz XGVASAXBMCTDMK-UHFFFAOYSA-N 0 0 237.303 0.946 10 0 BCAERN CC(C)NC(=O)NC(C)(C)C(N)=S ZINC000040350054 356648740 /nfs/dbraw/zinc/64/87/40/356648740.db2.gz RBINMWHTVALJNI-UHFFFAOYSA-N 0 0 203.311 0.759 10 0 BCAERN CC(C)(C)NC(=O)NC[C@]1(C)C[NH2+]CCO1 ZINC000675058939 538483256 /nfs/dbraw/zinc/48/32/56/538483256.db2.gz CWKJSRUCVQGQKH-NSHDSACASA-N 0 0 229.324 0.463 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1CC[C@@H](C(N)=O)CN1 ZINC000675051084 538473600 /nfs/dbraw/zinc/47/36/00/538473600.db2.gz KJVHDRWQMRQMJP-HTQZYQBOSA-N 0 0 228.292 0.182 10 0 BCAERN Cc1cc(C)nc(-c2cnn(CCO)c2N)n1 ZINC000675055485 538476043 /nfs/dbraw/zinc/47/60/43/538476043.db2.gz UTPWGSIAQIBICQ-UHFFFAOYSA-N 0 0 233.275 0.531 10 0 BCAERN Nc1c(-c2cccnc2)cnn1CCO ZINC000675055605 538476538 /nfs/dbraw/zinc/47/65/38/538476538.db2.gz XJEHETBRWKMJSL-UHFFFAOYSA-N 0 0 204.233 0.520 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CC[C@@H](CO)C1 ZINC000675059197 538484580 /nfs/dbraw/zinc/48/45/80/538484580.db2.gz CVGWURAIZJHVAF-HTQZYQBOSA-N 0 0 207.295 0.087 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1cn[nH]n1 ZINC000088342112 356662736 /nfs/dbraw/zinc/66/27/36/356662736.db2.gz RBVKZBAPZJOYGL-ZETCQYMHSA-N 0 0 210.237 0.104 10 0 BCAERN O=Cc1ccc(N2CC[C@H](CO)C2)cn1 ZINC000675064965 538491930 /nfs/dbraw/zinc/49/19/30/538491930.db2.gz ZBTZNSQFBPHGBB-VIFPVBQESA-N 0 0 206.245 0.713 10 0 BCAERN CCN1CCO[C@H](CNc2ccncc2C#N)C1 ZINC000399394504 356657889 /nfs/dbraw/zinc/65/78/89/356657889.db2.gz UKRASEUFEPDAPI-GFCCVEGCSA-N 0 0 246.314 0.508 10 0 BCAERN COC(=O)[C@H]1CCCCN1c1cnc(C=O)cn1 ZINC000675067280 538493317 /nfs/dbraw/zinc/49/33/17/538493317.db2.gz DLSLROJQXUQNKO-SNVBAGLBSA-N 0 0 249.270 0.821 10 0 BCAERN O=Cc1ccn(-c2cc[nH+]cc2C(=O)[O-])n1 ZINC000675068872 538497455 /nfs/dbraw/zinc/49/74/55/538497455.db2.gz SSIQQUCZZVVCJS-UHFFFAOYSA-N 0 0 217.184 0.778 10 0 BCAERN COC(=O)[C@H]1CCN(c2ncccc2C=O)C1 ZINC000675067842 538495111 /nfs/dbraw/zinc/49/51/11/538495111.db2.gz KKYPQLGGMWHVJY-VIFPVBQESA-N 0 0 234.255 0.893 10 0 BCAERN N[S@](=O)[C@@H]([C@H]1CCCO1)C(F)(F)F ZINC000675072111 538502756 /nfs/dbraw/zinc/50/27/56/538502756.db2.gz XXMDTNYKCBFAAA-SXGWGRSLSA-N 0 0 217.212 0.719 10 0 BCAERN Nc1ccc(C(=O)N2CCO[C@@H](CO)C2)cc1 ZINC000167699426 134153593 /nfs/dbraw/zinc/15/35/93/134153593.db2.gz ZBIMLIYGAMBIJD-LLVKDONJSA-N 0 0 236.271 0.102 10 0 BCAERN CCC(O)(CC)CN1CCS(=O)CC1 ZINC000163010399 202142142 /nfs/dbraw/zinc/14/21/42/202142142.db2.gz OQUCZKWCHYCVJP-UHFFFAOYSA-N 0 0 219.350 0.602 10 0 BCAERN Nc1nc(Cn2cc(CCCO)nn2)cs1 ZINC000675072579 538503753 /nfs/dbraw/zinc/50/37/53/538503753.db2.gz FZDBURUIKNUWLA-UHFFFAOYSA-N 0 0 239.304 0.290 10 0 BCAERN Cc1c(CO)nnn1Cc1csc(N)n1 ZINC000675073813 538506349 /nfs/dbraw/zinc/50/63/49/538506349.db2.gz UMCFLAVZENVTFF-UHFFFAOYSA-N 0 0 225.277 0.166 10 0 BCAERN COC(=O)C1(N)CC(NC(=O)[C@H](C)C(C)C)C1 ZINC000675073812 538506353 /nfs/dbraw/zinc/50/63/53/538506353.db2.gz NOQCWRZZMGEVTE-YDNLMGDJSA-N 0 0 242.319 0.428 10 0 BCAERN CCC[C@H](C)C(=O)NC1CC(N)(C(=O)OC)C1 ZINC000675073707 538506368 /nfs/dbraw/zinc/50/63/68/538506368.db2.gz MTGVRDOQLHLKRD-QTZUAFFRSA-N 0 0 242.319 0.572 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1C[C@H]2OCC[C@@H]2N1 ZINC000675074021 538506826 /nfs/dbraw/zinc/50/68/26/538506826.db2.gz QBQWPQLUEWVORV-XHNCKOQMSA-N 0 0 213.277 0.848 10 0 BCAERN COCCN1CCN(c2ccc(C=O)o2)CC1 ZINC000675074010 538507180 /nfs/dbraw/zinc/50/71/80/538507180.db2.gz WGZGJLONMJKSJI-UHFFFAOYSA-N 0 0 238.287 0.861 10 0 BCAERN CCC(=O)N1CCCc2c(CO)[nH]nc21 ZINC000675074519 538507489 /nfs/dbraw/zinc/50/74/89/538507489.db2.gz YEZOVWBQNPNUGU-UHFFFAOYSA-N 0 0 209.249 0.591 10 0 BCAERN O=C(C1CC1)N1CCCc2c(CO)[nH]nc21 ZINC000675074571 538507539 /nfs/dbraw/zinc/50/75/39/538507539.db2.gz ZZNYNBUQUUQXOR-UHFFFAOYSA-N 0 0 221.260 0.591 10 0 BCAERN COC(=O)C(=O)NCC[C@H]1CCC(C)(C)CO1 ZINC000675074832 538507752 /nfs/dbraw/zinc/50/77/52/538507752.db2.gz BOZXHNPCWUINKK-SECBINFHSA-N 0 0 243.303 0.871 10 0 BCAERN CC(C)(C)OC(=O)NO[C@H](CO)[C@@H]1CCOC1 ZINC000675080865 538520198 /nfs/dbraw/zinc/52/01/98/538520198.db2.gz WVEXFPUVSZNLDW-RKDXNWHRSA-N 0 0 247.291 0.840 10 0 BCAERN CC[C@@H]1C[C@]2(CCO1)O[C@H]2C(=O)OC ZINC000084324116 538530701 /nfs/dbraw/zinc/53/07/01/538530701.db2.gz AGLGJUPMPWBZAN-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@H]1O[C@]12CCOC(C)(C)C2 ZINC000084324206 538531281 /nfs/dbraw/zinc/53/12/81/538531281.db2.gz WJSLVMRGFCZPDB-XCBNKYQSSA-N 0 0 200.234 0.886 10 0 BCAERN Cn1cncc1Cn1cc(N)ccc1=O ZINC000401746174 538539634 /nfs/dbraw/zinc/53/96/34/538539634.db2.gz VBRXGQFTRXBMAL-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN CCOC(=O)c1cnc(CN(C)C)[nH]c1=O ZINC000085800934 538547036 /nfs/dbraw/zinc/54/70/36/538547036.db2.gz OYMHRCQNDSWBHS-UHFFFAOYSA-N 0 0 225.248 0.008 10 0 BCAERN CCN1CCO[C@H](Cn2ccc(N)n2)C1 ZINC000086004895 538549839 /nfs/dbraw/zinc/54/98/39/538549839.db2.gz ZRYRORDOEDRSGZ-VIFPVBQESA-N 0 0 210.281 0.186 10 0 BCAERN Cc1cc(=O)n(C[C@H]2CCOC2)cc1N ZINC000086237712 538554121 /nfs/dbraw/zinc/55/41/21/538554121.db2.gz VWJQYEHWOOUSLB-SECBINFHSA-N 0 0 208.261 0.775 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2cccn2)C1 ZINC000086626749 538557168 /nfs/dbraw/zinc/55/71/68/538557168.db2.gz METFWPDHRGEFFF-WCBMZHEXSA-N 0 0 209.249 0.651 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2ccnc2)C1 ZINC000086626587 538557228 /nfs/dbraw/zinc/55/72/28/538557228.db2.gz WJSWILLVDBOQGP-PSASIEDQSA-N 0 0 209.249 0.651 10 0 BCAERN CCn1ncnc1Cn1cc(Cl)c(N)n1 ZINC000083978527 538525151 /nfs/dbraw/zinc/52/51/51/538525151.db2.gz YCBOURCYTFQMAZ-UHFFFAOYSA-N 0 0 226.671 0.778 10 0 BCAERN CCCn1ncnc1Cn1cc(N)cn1 ZINC000083978496 538525238 /nfs/dbraw/zinc/52/52/38/538525238.db2.gz DFOOCOQQDUUBGW-UHFFFAOYSA-N 0 0 206.253 0.515 10 0 BCAERN Cc1nn(Cc2ncnn2C)c(C)c1N ZINC000083971284 538526271 /nfs/dbraw/zinc/52/62/71/538526271.db2.gz YHKJQXXLOCYUFO-UHFFFAOYSA-N 0 0 206.253 0.259 10 0 BCAERN O=Cc1ccc(N2CCC[C@@H](O)C2)nc1 ZINC000087717718 538569170 /nfs/dbraw/zinc/56/91/70/538569170.db2.gz VAPBCIBYCTYRDX-SNVBAGLBSA-N 0 0 206.245 0.855 10 0 BCAERN O=c1[n-]n(-c2ccccc2)c2c1C[NH2+]CC2 ZINC000212307252 356736328 /nfs/dbraw/zinc/73/63/28/356736328.db2.gz CEJXBPHVTFFCCP-UHFFFAOYSA-N 0 0 215.256 0.811 10 0 BCAERN Nc1cn(CCOC(F)(F)F)ccc1=O ZINC000133158496 538602126 /nfs/dbraw/zinc/60/21/26/538602126.db2.gz VUBNTMPCDXYNEB-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN COc1ncccc1Cn1cc(N)cn1 ZINC000087415022 538567343 /nfs/dbraw/zinc/56/73/43/538567343.db2.gz SLNCBOITZXFNJC-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN Nc1nc(N)nc(C(F)(F)C(F)F)n1 ZINC000160434150 356971945 /nfs/dbraw/zinc/97/19/45/356971945.db2.gz FCZJSUOEPVGHMO-UHFFFAOYSA-N 0 0 211.122 0.393 10 0 BCAERN Cc1cnc(NC[C@H](C)[S@](C)=O)nc1 ZINC000160438144 356973458 /nfs/dbraw/zinc/97/34/58/356973458.db2.gz GACSCUWOAAAUEE-RMLUDKJBSA-N 0 0 213.306 0.964 10 0 BCAERN O=C1CCN(CC[C@@H]2CCCCO2)C1=O ZINC000223625643 356981155 /nfs/dbraw/zinc/98/11/55/356981155.db2.gz FBZOYXYUIMKWML-VIFPVBQESA-N 0 0 211.261 0.747 10 0 BCAERN NC(=O)c1cc(N)cnc1OC[C@@H]1CCOC1 ZINC000049688518 181290072 /nfs/dbraw/zinc/29/00/72/181290072.db2.gz LBBPRJFWBRGJCS-SSDOTTSWSA-N 0 0 237.259 0.178 10 0 BCAERN NC(=S)c1cccn1[C@@H]1CCOC1=O ZINC000160470737 356986615 /nfs/dbraw/zinc/98/66/15/356986615.db2.gz NKEQDKWNAPVIGI-SSDOTTSWSA-N 0 0 210.258 0.610 10 0 BCAERN CNC(=S)N1CCO[C@H]2CCC[C@@H]21 ZINC000053534709 357033601 /nfs/dbraw/zinc/03/36/01/357033601.db2.gz TWJPPTHFTXFYKW-YUMQZZPRSA-N 0 0 200.307 0.744 10 0 BCAERN CCc1nc(=N[C@@H]2C[NH2+]CC[C@@H]2C)s[n-]1 ZINC000389699140 357016595 /nfs/dbraw/zinc/01/65/95/357016595.db2.gz GJYWIFZGVJSMOH-JGVFFNPUSA-N 0 0 226.349 0.932 10 0 BCAERN CCc1nc(CN2C[C@@H](F)C[C@@H]2CO)no1 ZINC000372512462 357081631 /nfs/dbraw/zinc/08/16/31/357081631.db2.gz IJNLBUXRHNSLBG-JGVFFNPUSA-N 0 0 229.255 0.537 10 0 BCAERN CS(=O)(=O)c1cccnc1N[C@@H]1C[C@H]1CO ZINC000390411775 357092462 /nfs/dbraw/zinc/09/24/62/357092462.db2.gz FFHUIUNOESGZHB-JGVFFNPUSA-N 0 0 242.300 0.278 10 0 BCAERN CCN1C[C@@H]([NH2+]C[C@@H](O)C(C)(C)C)CC1=O ZINC000391649078 357132795 /nfs/dbraw/zinc/13/27/95/357132795.db2.gz WANFFSHSZNGWPC-VHSXEESVSA-N 0 0 228.336 0.604 10 0 BCAERN CNS(=O)(=O)Nc1ccccc1O ZINC000160634046 357150497 /nfs/dbraw/zinc/15/04/97/357150497.db2.gz XMVSKLAGDBNYKO-UHFFFAOYSA-N 0 0 202.235 0.268 10 0 BCAERN CNS(=O)(=O)Nc1cccc(O)c1 ZINC000160635399 357151726 /nfs/dbraw/zinc/15/17/26/357151726.db2.gz ABFDPXOKHZCTAI-UHFFFAOYSA-N 0 0 202.235 0.268 10 0 BCAERN CCNS(=O)(=O)Nc1cccc(O)c1 ZINC000160635787 357151782 /nfs/dbraw/zinc/15/17/82/357151782.db2.gz PMLMJBKIPSHKKB-UHFFFAOYSA-N 0 0 216.262 0.658 10 0 BCAERN Cn1cc(CN2CC(n3cccn3)C2)nn1 ZINC000585570217 538803514 /nfs/dbraw/zinc/80/35/14/538803514.db2.gz JXQRLVVGZYORKY-UHFFFAOYSA-N 0 0 218.264 0.069 10 0 BCAERN Fc1cnc(N2CC(n3cccn3)C2)nc1 ZINC000585570258 538803678 /nfs/dbraw/zinc/80/36/78/538803678.db2.gz LHTZIOXTHFPSBG-UHFFFAOYSA-N 0 0 219.223 0.874 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000346791336 357156771 /nfs/dbraw/zinc/15/67/71/357156771.db2.gz IPSZPXMTUBPGMB-ZRUFSTJUSA-N 0 0 242.319 0.983 10 0 BCAERN C[N@@H+]1CC[C@H](c2ncc(C(=O)[O-])c(=O)[nH]2)C1 ZINC000259213645 538808353 /nfs/dbraw/zinc/80/83/53/538808353.db2.gz IYAJWQLPCIMHLL-LURJTMIESA-N 0 0 223.232 0.300 10 0 BCAERN CCCCS(=O)(=O)c1nsc(N)n1 ZINC000026509266 357162141 /nfs/dbraw/zinc/16/21/41/357162141.db2.gz HRXCHFFFRHRMSO-UHFFFAOYSA-N 0 0 221.307 0.694 10 0 BCAERN COCCc1nnc2ccc(Cl)nn21 ZINC000053731515 357162436 /nfs/dbraw/zinc/16/24/36/357162436.db2.gz YTTSWVNKGQEQHT-UHFFFAOYSA-N 0 0 212.640 0.967 10 0 BCAERN NC(=O)c1cc(I)ccn1 ZINC000214088149 181290384 /nfs/dbraw/zinc/29/03/84/181290384.db2.gz UDLIRDDMIQQDJH-UHFFFAOYSA-N 0 0 248.023 0.785 10 0 BCAERN COc1cccc([C@@H](CO)NC(C)=O)c1 ZINC000259338073 538812976 /nfs/dbraw/zinc/81/29/76/538812976.db2.gz OXKCAYNORYHASW-LLVKDONJSA-N 0 0 209.245 0.865 10 0 BCAERN O=c1c(O)c(NCc2ccccc2)c1=O ZINC000137674718 357233385 /nfs/dbraw/zinc/23/33/85/357233385.db2.gz UGCQGOWHZUXQJN-UHFFFAOYSA-N 0 0 203.197 0.600 10 0 BCAERN O=C([O-])[C@@H]1CSC(C2CC[NH2+]CC2)=N1 ZINC000259270368 538810769 /nfs/dbraw/zinc/81/07/69/538810769.db2.gz GXKIYAPEKMBDHJ-ZETCQYMHSA-N 0 0 214.290 0.585 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@@H](F)C2)CCOC1 ZINC000583700170 357274140 /nfs/dbraw/zinc/27/41/40/357274140.db2.gz MMOZJTWJIISVHX-KOLCDFICSA-N 0 0 231.267 0.752 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@@H](F)C2)CCOC1 ZINC000583700171 357274295 /nfs/dbraw/zinc/27/42/95/357274295.db2.gz MMOZJTWJIISVHX-MWLCHTKSSA-N 0 0 231.267 0.752 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1c[nH]c(C)n1 ZINC000259605399 538826265 /nfs/dbraw/zinc/82/62/65/538826265.db2.gz ANBVRBFBWZXHHS-UHFFFAOYSA-N 0 0 221.220 0.680 10 0 BCAERN C[C@H]1NCC(=O)N1C[C@@H]1CCCS1 ZINC000130104164 357507943 /nfs/dbraw/zinc/50/79/43/357507943.db2.gz QWXLPXQMDWCOLQ-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cn[nH]c1 ZINC000260940527 538853746 /nfs/dbraw/zinc/85/37/46/538853746.db2.gz ISMHWARYJVDANH-UHFFFAOYSA-N 0 0 207.193 0.372 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cccnn1 ZINC000260961243 538855118 /nfs/dbraw/zinc/85/51/18/538855118.db2.gz MEIHNTHOUVSGPZ-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1ccon1 ZINC000189297403 357625925 /nfs/dbraw/zinc/62/59/25/357625925.db2.gz ZKFYPWRXJZWGTB-MRVPVSSYSA-N 0 0 209.249 0.385 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1CCC1 ZINC000188927166 357590544 /nfs/dbraw/zinc/59/05/44/357590544.db2.gz FWWWTNDLNVPRHB-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1=COCCC1 ZINC000188836943 357591564 /nfs/dbraw/zinc/59/15/64/357591564.db2.gz XTAURMNMJOKHLL-SECBINFHSA-N 0 0 238.287 0.418 10 0 BCAERN COCCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188887871 357594238 /nfs/dbraw/zinc/59/42/38/357594238.db2.gz WBBNMUCLCVGZEX-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN CCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188894834 357595112 /nfs/dbraw/zinc/59/51/12/357595112.db2.gz JNFUOKPHMXBHND-SECBINFHSA-N 0 0 212.293 0.914 10 0 BCAERN CN(CC1CCOCC1)C(=O)[C@H]1C[C@H](F)C[NH2+]1 ZINC000188990669 357598631 /nfs/dbraw/zinc/59/86/31/357598631.db2.gz LSFJOXDKYFGULQ-WDEREUQCSA-N 0 0 244.310 0.571 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000231349756 357613716 /nfs/dbraw/zinc/61/37/16/357613716.db2.gz ZOTNAXSSGOMLRX-HTQZYQBOSA-N 0 0 201.266 0.705 10 0 BCAERN Cc1cnccc1CCN1CCO[C@@H](CO)C1 ZINC000397635526 357617407 /nfs/dbraw/zinc/61/74/07/357617407.db2.gz JKXLZXKNPYNFJK-CYBMUJFWSA-N 0 0 236.315 0.626 10 0 BCAERN O=C([O-])C1(CCN2CC[NH2+]CC2)CCC1 ZINC000685946823 538888155 /nfs/dbraw/zinc/88/81/55/538888155.db2.gz CKIQSDIXWITMDS-UHFFFAOYSA-N 0 0 212.293 0.537 10 0 BCAERN CC(C)C(=O)N1C[C@H](C)[C@@H](CS(N)(=O)=O)C1 ZINC000685946483 538888197 /nfs/dbraw/zinc/88/81/97/538888197.db2.gz AUPCDVVYMUWINA-DTWKUNHWSA-N 0 0 248.348 0.025 10 0 BCAERN COCC(=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1 ZINC000685948834 538891791 /nfs/dbraw/zinc/89/17/91/538891791.db2.gz GUMPMZJJDDKGCE-KXUCPTDWSA-N 0 0 229.276 0.086 10 0 BCAERN C[C@H](O)[C@H](N)c1n[nH]c(=S)n1C1CC1 ZINC000685950042 538893587 /nfs/dbraw/zinc/89/35/87/538893587.db2.gz LZKWYSZBNJWZOP-NJGYIYPDSA-N 0 0 214.294 0.282 10 0 BCAERN CO[C@H](C)CC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189483691 357638430 /nfs/dbraw/zinc/63/84/30/357638430.db2.gz NSTYJEYIPJFHEI-MRVPVSSYSA-N 0 0 240.303 0.148 10 0 BCAERN COCCOCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000190113436 357690055 /nfs/dbraw/zinc/69/00/55/357690055.db2.gz CUPWTNUXDPQWSJ-QWRGUYRKSA-N 0 0 245.319 0.581 10 0 BCAERN COCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190201895 357693010 /nfs/dbraw/zinc/69/30/10/357693010.db2.gz AJSRQQJZQDEDFG-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCN1CCO[C@@H](C)C1 ZINC000191507121 357777739 /nfs/dbraw/zinc/77/77/39/357777739.db2.gz OAXZEKAYPCNQHN-XQQFMLRXSA-N 0 0 242.363 0.816 10 0 BCAERN CC(C)COCCCNC(=O)[C@@H](C)NC(N)=O ZINC000192875030 357857764 /nfs/dbraw/zinc/85/77/64/357857764.db2.gz CWUUSGDJHRZBFD-SECBINFHSA-N 0 0 245.323 0.222 10 0 BCAERN NC(=O)c1ccc(-n2ccnc2)c(N)c1 ZINC000035331621 181293714 /nfs/dbraw/zinc/29/37/14/181293714.db2.gz LBQLIZLSEIMELL-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN CCc1noc(CN2CC[C@@H](O)C[C@H]2C)n1 ZINC000639940747 357955572 /nfs/dbraw/zinc/95/55/72/357955572.db2.gz OJEANRFGADCIEG-RKDXNWHRSA-N 0 0 225.292 0.977 10 0 BCAERN NC(=O)c1ccc(CN2CCOCC2)c(N)c1 ZINC000037271983 181294529 /nfs/dbraw/zinc/29/45/29/181294529.db2.gz QVMBLWRQPORQMO-UHFFFAOYSA-N 0 0 235.287 0.200 10 0 BCAERN CO[C@H](C)C(=O)N1CCn2ccnc2C1 ZINC000168700948 134246437 /nfs/dbraw/zinc/24/64/37/134246437.db2.gz VPCFWYUBRZSYBN-MRVPVSSYSA-N 0 0 209.249 0.260 10 0 BCAERN CCOC(=O)CCN(C)C(=O)[C@@H](C)COC ZINC000170893936 134254368 /nfs/dbraw/zinc/25/43/68/134254368.db2.gz XHTIOQYWBIYPGY-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN C[C@@]1(c2ccccc2)COS(=O)(=O)N1 ZINC000584610630 358106256 /nfs/dbraw/zinc/10/62/56/358106256.db2.gz VURYSZRLCDBSRH-VIFPVBQESA-N 0 0 213.258 0.766 10 0 BCAERN CC[C@H](C)COCC(CO)(CO)CO ZINC000584657614 358120992 /nfs/dbraw/zinc/12/09/92/358120992.db2.gz XQTDJHBZCLWPLL-VIFPVBQESA-N 0 0 206.282 0.012 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H]1CCCOC1 ZINC000171675275 134257622 /nfs/dbraw/zinc/25/76/22/134257622.db2.gz JHJGWCWTVJHBNP-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H]1CCCOC1 ZINC000171675291 134257675 /nfs/dbraw/zinc/25/76/75/134257675.db2.gz JHJGWCWTVJHBNP-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@H](C)C1 ZINC000171434375 134258078 /nfs/dbraw/zinc/25/80/78/134258078.db2.gz WTJJZQCIPMIYGU-RKDXNWHRSA-N 0 0 201.266 0.516 10 0 BCAERN CC1CC(C(=O)NCCCCS(N)(=O)=O)C1 ZINC000584857755 358210196 /nfs/dbraw/zinc/21/01/96/358210196.db2.gz UEWVKIYVCXUTMQ-UHFFFAOYSA-N 0 0 248.348 0.217 10 0 BCAERN COCC(=O)Cc1cccc2n[nH]nc21 ZINC000584612877 358276514 /nfs/dbraw/zinc/27/65/14/358276514.db2.gz URIJYJFVDJADCT-UHFFFAOYSA-N 0 0 205.217 0.716 10 0 BCAERN COC(=O)O[C@@H]1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000584614605 358279251 /nfs/dbraw/zinc/27/92/51/358279251.db2.gz UWXRZNPFMUMAOO-WCTZXXKLSA-N 0 0 248.231 0.007 10 0 BCAERN CCc1nnc(C2(N)COC(C)(C)OC2)o1 ZINC000584615252 358279806 /nfs/dbraw/zinc/27/98/06/358279806.db2.gz UPMHFWNJUJAWBZ-UHFFFAOYSA-N 0 0 227.264 0.569 10 0 BCAERN O=c1c2ccccc2nc2n1C[C@H](O)C2 ZINC000584610492 358273900 /nfs/dbraw/zinc/27/39/00/358273900.db2.gz CANLVIBZBTZIEF-SSDOTTSWSA-N 0 0 202.213 0.314 10 0 BCAERN O=C1N[C@@]2(CO1)C(=O)Nc1ccccc12 ZINC000584610864 358274507 /nfs/dbraw/zinc/27/45/07/358274507.db2.gz PSVQRPVGBATEAP-SNVBAGLBSA-N 0 0 204.185 0.574 10 0 BCAERN CCOC(=O)[C@](C)(N)c1cnn(C)c1C ZINC000584619225 358285336 /nfs/dbraw/zinc/28/53/36/358285336.db2.gz HOLZQRVQLLYFNI-SNVBAGLBSA-N 0 0 211.265 0.466 10 0 BCAERN CN1C[C@H]2CCc3ccccc3N2C(=O)C1=O ZINC000584619032 358285418 /nfs/dbraw/zinc/28/54/18/358285418.db2.gz BMNXMHCCQCBUJL-SNVBAGLBSA-N 0 0 230.267 0.806 10 0 BCAERN NC(=O)Cc1cc(N)n(-c2ccccc2)n1 ZINC000584619220 358285575 /nfs/dbraw/zinc/28/55/75/358285575.db2.gz HLPBMIWOBYCPMN-UHFFFAOYSA-N 0 0 216.244 0.482 10 0 BCAERN CN1C(=O)C=C(Oc2ccccc2)C1=O ZINC000584619856 358285977 /nfs/dbraw/zinc/28/59/77/358285977.db2.gz HNWKRMYQVHGUIL-UHFFFAOYSA-N 0 0 203.197 0.948 10 0 BCAERN CC[N@H+](CCC(N)=O)[C@H](C)CC(=O)[O-] ZINC000061182286 169820840 /nfs/dbraw/zinc/82/08/40/169820840.db2.gz NQXPVHDFGOURRL-SSDOTTSWSA-N 0 0 202.254 0.047 10 0 BCAERN C=CC(=O)N1CCN(Cc2coc(C)n2)CC1 ZINC000584627631 358297352 /nfs/dbraw/zinc/29/73/52/358297352.db2.gz DISIWOZAORAODC-UHFFFAOYSA-N 0 0 235.287 0.813 10 0 BCAERN Nc1ncc(Br)nc1-c1cn[nH]n1 ZINC000584628283 358297930 /nfs/dbraw/zinc/29/79/30/358297930.db2.gz ILKQNYABPDBBAE-UHFFFAOYSA-N 0 0 241.052 0.606 10 0 BCAERN COC(=O)N1C[C@@]1(C(=O)OC)C(F)(F)F ZINC000584657193 358308616 /nfs/dbraw/zinc/30/86/16/358308616.db2.gz JUEFFCXMWFHMKE-TZRNXQDGSA-N 0 0 227.138 0.543 10 0 BCAERN O=C1N[C@H]2[C@H](N1)N1Cc3ccccc3CN2C1=O ZINC000584658159 358310142 /nfs/dbraw/zinc/31/01/42/358310142.db2.gz KTYPJMMMEWUHPH-NXEZZACHSA-N 0 0 244.254 0.403 10 0 BCAERN CCOC(=O)c1s/c(=N/C)n(N)c1C ZINC000584658967 358310585 /nfs/dbraw/zinc/31/05/85/358310585.db2.gz GVLLVRAAYBBTHS-CSKARUKUSA-N 0 0 215.278 0.279 10 0 BCAERN CC(C)(O)[C@H](CO)NC(=O)c1ccccc1F ZINC000584659180 358311076 /nfs/dbraw/zinc/31/10/76/358311076.db2.gz WJKOBQRYWHEVJV-JTQLQIEISA-N 0 0 241.262 0.687 10 0 BCAERN CCOC(=O)c1n[nH]c2c1CC[C@@H](O)C2 ZINC000584617793 358283601 /nfs/dbraw/zinc/28/36/01/358283601.db2.gz LWJCGHQWELTHJZ-ZCFIWIBFSA-N 0 0 210.233 0.436 10 0 BCAERN NC(=O)c1ccc(CSC[C@H](O)CO)cc1 ZINC000086660014 181296455 /nfs/dbraw/zinc/29/64/55/181296455.db2.gz RXCMXRRKJCNEDZ-SNVBAGLBSA-N 0 0 241.312 0.372 10 0 BCAERN COCC(=O)NC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584632072 358314916 /nfs/dbraw/zinc/31/49/16/358314916.db2.gz BTRIGKXHIPSZJU-UHFFFAOYSA-N 0 0 238.243 0.307 10 0 BCAERN COc1ccc(-n2c(=O)[nH][nH]c2=O)c(OC)c1 ZINC000584633404 358316931 /nfs/dbraw/zinc/31/69/31/358316931.db2.gz ANDXCMPZWFMYCL-UHFFFAOYSA-N 0 0 237.215 0.696 10 0 BCAERN O=C(Cn1nc2ccccc2n1)N1CCOCC1 ZINC000584634481 358318490 /nfs/dbraw/zinc/31/84/90/358318490.db2.gz HEYUXNYCTBJXKU-UHFFFAOYSA-N 0 0 246.270 0.290 10 0 BCAERN NC(=O)c1ccc(CSC[C@@H](O)CO)cc1 ZINC000086660015 181296870 /nfs/dbraw/zinc/29/68/70/181296870.db2.gz RXCMXRRKJCNEDZ-JTQLQIEISA-N 0 0 241.312 0.372 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)c1cnc(N)cn1 ZINC000228575213 358379815 /nfs/dbraw/zinc/37/98/15/358379815.db2.gz GNWJMIMWKBSBTG-HTQZYQBOSA-N 0 0 220.276 0.977 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)c1cnc(N)cn1 ZINC000228575209 358379883 /nfs/dbraw/zinc/37/98/83/358379883.db2.gz GNWJMIMWKBSBTG-YUMQZZPRSA-N 0 0 220.276 0.977 10 0 BCAERN CSCCN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173760779 134275159 /nfs/dbraw/zinc/27/51/59/134275159.db2.gz UCXZZAJSYMXBEO-VIFPVBQESA-N 0 0 242.348 0.849 10 0 BCAERN NC(=O)c1ccc(Cn2ccccc2=O)c(N)c1 ZINC000037273709 181297311 /nfs/dbraw/zinc/29/73/11/181297311.db2.gz GUAFHXRSRORZFI-UHFFFAOYSA-N 0 0 243.266 0.578 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000227903236 358366035 /nfs/dbraw/zinc/36/60/35/358366035.db2.gz UUEICQYUTAVEEM-NSHDSACASA-N 0 0 245.319 0.713 10 0 BCAERN CC(C)NC(=O)N1CCCNC(=O)[C@H]1C ZINC000191110443 358515798 /nfs/dbraw/zinc/51/57/98/358515798.db2.gz OHKVDXDFPCLKOG-MRVPVSSYSA-N 0 0 213.281 0.315 10 0 BCAERN O=c1[nH]nc(CCc2nccs2)cc1O ZINC000148087370 358433595 /nfs/dbraw/zinc/43/35/95/358433595.db2.gz XWIIBIIBZNFSQE-UHFFFAOYSA-N 0 0 223.257 0.717 10 0 BCAERN O=C1CCC[C@@H]1CN1CCS(=O)(=O)CC1 ZINC000053927404 358581225 /nfs/dbraw/zinc/58/12/25/358581225.db2.gz KZYGODUTTZWVPR-SECBINFHSA-N 0 0 231.317 0.086 10 0 BCAERN CC(C)[C@@H](NC1=NCCS1)C(N)=O ZINC000231055213 358579501 /nfs/dbraw/zinc/57/95/01/358579501.db2.gz MQAOACXDVUJSEI-ZCFIWIBFSA-N 0 0 201.295 0.189 10 0 BCAERN Cc1c(Cl)[nH]c(=O)n([C@@H]2CCOC2)c1=O ZINC000160797127 358642855 /nfs/dbraw/zinc/64/28/55/358642855.db2.gz SQOSUVINGSVMMB-ZCFIWIBFSA-N 0 0 230.651 0.460 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCn2ccnc2)O1 ZINC000130995321 358656691 /nfs/dbraw/zinc/65/66/91/358656691.db2.gz SDXYJSRLRWFWQN-UWVGGRQHSA-N 0 0 223.276 0.567 10 0 BCAERN COC[C@H](C)C(=O)N1[C@H](C)COC[C@H]1C ZINC000131302655 358670481 /nfs/dbraw/zinc/67/04/81/358670481.db2.gz ZHYBBFXHMTWVKJ-IVZWLZJFSA-N 0 0 215.293 0.905 10 0 BCAERN COc1cc(C)nc(CN[C@@H]2CCCNC2=O)c1 ZINC000214149858 358760313 /nfs/dbraw/zinc/76/03/13/358760313.db2.gz HPBQPJWYEPCAJY-GFCCVEGCSA-N 0 0 249.314 0.767 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccc(O)c1 ZINC000050398059 358727234 /nfs/dbraw/zinc/72/72/34/358727234.db2.gz CBGOFDXAEZAQKZ-SNVBAGLBSA-N 0 0 234.255 0.401 10 0 BCAERN CC1(C)C(CNC(=O)[C@@H]2CNC(=O)C2)C1(C)C ZINC000134922153 358810909 /nfs/dbraw/zinc/81/09/09/358810909.db2.gz PQOWNOXQGKEGNG-QMMMGPOBSA-N 0 0 238.331 0.921 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)CC(=O)NCC(C)C ZINC000135017341 358816894 /nfs/dbraw/zinc/81/68/94/358816894.db2.gz CWMOSDHPZGDNKL-SNVBAGLBSA-N 0 0 244.335 0.642 10 0 BCAERN CC(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000134047492 358778364 /nfs/dbraw/zinc/77/83/64/358778364.db2.gz BUNOYBWXSQDFRS-VIFPVBQESA-N 0 0 222.292 0.852 10 0 BCAERN NC(=O)c1ccc(NCCC(=O)NC2CC2)cc1 ZINC000054049477 181298819 /nfs/dbraw/zinc/29/88/19/181298819.db2.gz PFZDCGOBKNAKGU-UHFFFAOYSA-N 0 0 247.298 0.866 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)CNCC(F)(F)F ZINC000134554841 358795307 /nfs/dbraw/zinc/79/53/07/358795307.db2.gz DTXZCIKIMKGXNG-RQJHMYQMSA-N 0 0 240.225 0.432 10 0 BCAERN C[C@@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)N(C)C ZINC000136169928 358866278 /nfs/dbraw/zinc/86/62/78/358866278.db2.gz BZLWTRNNCAIEEN-BXKDBHETSA-N 0 0 241.335 0.112 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCC(C(N)=O)CC1 ZINC000053493146 358829819 /nfs/dbraw/zinc/82/98/19/358829819.db2.gz GLTIFLMACHIVAC-VIFPVBQESA-N 0 0 241.335 0.938 10 0 BCAERN CC(C)(C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160818959 358849732 /nfs/dbraw/zinc/84/97/32/358849732.db2.gz GWOPPNXKXYUHJJ-UHFFFAOYSA-N 0 0 202.641 0.945 10 0 BCAERN NNCc1cc(Br)ccc1N ZINC000306150083 358876845 /nfs/dbraw/zinc/87/68/45/358876845.db2.gz CHQFWJZNVUPFAW-UHFFFAOYSA-N 0 0 216.082 0.995 10 0 BCAERN CCN(CC)CN1C(=O)NC(C)(C)C1=O ZINC000053992629 358960446 /nfs/dbraw/zinc/96/04/46/358960446.db2.gz WSDCFMIUFDDKHH-UHFFFAOYSA-N 0 0 213.281 0.616 10 0 BCAERN O=C([O-])[C@H]1CS[C@H]([C@H]2CCOC2)[NH2+]1 ZINC000300338638 358963751 /nfs/dbraw/zinc/96/37/51/358963751.db2.gz JNDVBUWGWNJCBW-RRKCRQDMSA-N 0 0 203.263 0.139 10 0 BCAERN COC[C@H](C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160824535 358952230 /nfs/dbraw/zinc/95/22/30/358952230.db2.gz BYJHEDQSZXBBLP-YFKPBYRVSA-N 0 0 218.640 0.397 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCO[C@H](C)C2)O1 ZINC000177966912 134301978 /nfs/dbraw/zinc/30/19/78/134301978.db2.gz AUYJSCQNENWJDT-BBBLOLIVSA-N 0 0 213.277 0.801 10 0 BCAERN Cc1nc(C(=O)N2C[C@H](O)CO2)cs1 ZINC000306199753 359027269 /nfs/dbraw/zinc/02/72/69/359027269.db2.gz NLSLIBYEOIWFNG-LURJTMIESA-N 0 0 214.246 0.200 10 0 BCAERN CC(=O)NC1CN(C(=O)c2c(C)cccc2O)C1 ZINC000626619014 358988345 /nfs/dbraw/zinc/98/83/45/358988345.db2.gz XYIOVPKTRKFCHV-UHFFFAOYSA-N 0 0 248.282 0.661 10 0 BCAERN CCN1C(=O)[C@H](C)N[C@H]1c1nccs1 ZINC000306179802 358992430 /nfs/dbraw/zinc/99/24/30/358992430.db2.gz RIBZUOAYSUDNTH-NKWVEPMBSA-N 0 0 211.290 0.982 10 0 BCAERN O=S1(=O)CC[C@@](O)(Cc2ccco2)C1 ZINC000130267935 358994758 /nfs/dbraw/zinc/99/47/58/358994758.db2.gz ZVPFVMILKMZOFM-SECBINFHSA-N 0 0 216.258 0.372 10 0 BCAERN C[C@H]1CS(=O)(=O)C[C@H](C2CCC2)N1 ZINC000306182917 359000096 /nfs/dbraw/zinc/00/00/96/359000096.db2.gz AUNWBWCPZNYTKQ-IONNQARKSA-N 0 0 203.307 0.562 10 0 BCAERN O=C(NCCO)N1CCCSCC1 ZINC000306189394 359005587 /nfs/dbraw/zinc/00/55/87/359005587.db2.gz DPQJNKXCUTVUNW-UHFFFAOYSA-N 0 0 204.295 0.127 10 0 BCAERN CC1(C)COC[C@@H]1[NH+]1CC(CC(=O)[O-])C1 ZINC000306189198 359005673 /nfs/dbraw/zinc/00/56/73/359005673.db2.gz IDJZDAXGJILVET-VIFPVBQESA-N 0 0 213.277 0.818 10 0 BCAERN CC(C)[C@H](C)Nc1nccn2nnnc12 ZINC000308855720 491139048 /nfs/dbraw/zinc/13/90/48/491139048.db2.gz PSXBTEJIXOGBHN-ZETCQYMHSA-N 0 0 206.253 0.976 10 0 BCAERN CC(C)[C@@H](C)Nc1nccn2nnnc12 ZINC000308855719 491139061 /nfs/dbraw/zinc/13/90/61/491139061.db2.gz PSXBTEJIXOGBHN-SSDOTTSWSA-N 0 0 206.253 0.976 10 0 BCAERN O=C1OCC[C@@H]1N1CC[C@@H](Oc2cccnc2)C1 ZINC000246980145 359180294 /nfs/dbraw/zinc/18/02/94/359180294.db2.gz YCBMFASLBAKSPG-NEPJUHHUSA-N 0 0 248.282 0.850 10 0 BCAERN Cc1nccn1C[C@H]1CCCN1[C@H]1CCOC1=O ZINC000247042789 359190249 /nfs/dbraw/zinc/19/02/49/359190249.db2.gz NBZHOLKELWYLKS-NEPJUHHUSA-N 0 0 249.314 0.971 10 0 BCAERN CN1CCO[C@@H](CNC(=O)CC(C)(C)C)C1 ZINC000074773439 359128531 /nfs/dbraw/zinc/12/85/31/359128531.db2.gz QKNOALNSFJEBQB-JTQLQIEISA-N 0 0 228.336 0.869 10 0 BCAERN Cc1nnc2n1CCN(C(=O)c1ccco1)C2 ZINC000074815778 359130218 /nfs/dbraw/zinc/13/02/18/359130218.db2.gz JMOYHFRAMGCKRF-UHFFFAOYSA-N 0 0 232.243 0.836 10 0 BCAERN COCCN1C(=O)[C@H](C)N(C)C1=S ZINC000306204772 359293195 /nfs/dbraw/zinc/29/31/95/359293195.db2.gz NXDWDKKYXAFYKF-LURJTMIESA-N 0 0 202.279 0.080 10 0 BCAERN C[C@@H]1CCN(C(=O)C(C)(F)F)C[C@@H]1O ZINC000306206169 359296436 /nfs/dbraw/zinc/29/64/36/359296436.db2.gz PSLSSUIPBQKAQY-RQJHMYQMSA-N 0 0 207.220 0.871 10 0 BCAERN C[C@@H]1OCC[N@H+](CC2CCC2)[C@@H]1C(=O)[O-] ZINC000306212384 359306553 /nfs/dbraw/zinc/30/65/53/359306553.db2.gz VNWYAXXEVIGFLK-WPRPVWTQSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H](C[N@@H+]1CCCC[C@@H]1CCO)C(=O)[O-] ZINC000035759457 359313841 /nfs/dbraw/zinc/31/38/41/359313841.db2.gz GNVXKPUSWKEPLW-VHSXEESVSA-N 0 0 215.293 0.944 10 0 BCAERN C[C@@H]1CC[C@@H](CSc2nn[nH]n2)O1 ZINC000306218696 359336715 /nfs/dbraw/zinc/33/67/15/359336715.db2.gz LRUONZYRCCQYLH-RITPCOANSA-N 0 0 200.267 0.859 10 0 BCAERN CCCCNC(=O)N[C@@H]1CCCNC1=O ZINC000121943087 359339948 /nfs/dbraw/zinc/33/99/48/359339948.db2.gz ZNVJQJBZSIMQLY-MRVPVSSYSA-N 0 0 213.281 0.364 10 0 BCAERN C[C@@](C(=O)[O-])(C1CCC1)[NH+]1CCOCC1 ZINC000306221992 359344488 /nfs/dbraw/zinc/34/44/88/359344488.db2.gz WVELTNFGBLAURC-NSHDSACASA-N 0 0 213.277 0.962 10 0 BCAERN CNC(=O)C(C)(C)N1CN=NC1=S ZINC000306224026 359347899 /nfs/dbraw/zinc/34/78/99/359347899.db2.gz CYISCPOPXFEKBQ-UHFFFAOYSA-N 0 0 200.267 0.048 10 0 BCAERN Cc1cc([C@H]2NCC(=O)NC2=O)cs1 ZINC000306224742 359349307 /nfs/dbraw/zinc/34/93/07/359349307.db2.gz KZWZKVKFXIPTDV-MRVPVSSYSA-N 0 0 210.258 0.344 10 0 BCAERN C[C@@H]1CC[C@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000306248184 359437292 /nfs/dbraw/zinc/43/72/92/359437292.db2.gz XECMRRSFEGJOJU-RNFRBKRXSA-N 0 0 215.278 0.487 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@@H](COC)OC ZINC000611719879 359428839 /nfs/dbraw/zinc/42/88/39/359428839.db2.gz DFUOYCHGJWYFJU-OPRDCNLKSA-N 0 0 215.293 0.953 10 0 BCAERN COC1CN(c2nc(Cl)ncc2N)C1 ZINC000306246168 359433236 /nfs/dbraw/zinc/43/32/36/359433236.db2.gz VLBVUTCXIFSWHQ-UHFFFAOYSA-N 0 0 214.656 0.547 10 0 BCAERN CN(c1ccc(Cl)cn1)S(N)(=O)=O ZINC000306236036 359395210 /nfs/dbraw/zinc/39/52/10/359395210.db2.gz NRFMEURVSNZYAE-UHFFFAOYSA-N 0 0 221.669 0.375 10 0 BCAERN CC[C@@H](O)C(=O)N1CCS[C@@H](C)C1 ZINC000306247150 359439126 /nfs/dbraw/zinc/43/91/26/359439126.db2.gz VYWBTQCANCGQKA-JGVFFNPUSA-N 0 0 203.307 0.721 10 0 BCAERN O=C1CSC(=O)N1C[C@H]1CCOC1 ZINC000306282989 359516444 /nfs/dbraw/zinc/51/64/44/359516444.db2.gz INZXHMUXNBDGQZ-ZCFIWIBFSA-N 0 0 201.247 0.718 10 0 BCAERN O=C1CCN(OCc2ccccc2)C1=O ZINC000306298285 359539353 /nfs/dbraw/zinc/53/93/53/359539353.db2.gz JMARFKBCBDSZAO-UHFFFAOYSA-N 0 0 205.213 0.920 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)OC1CCC1 ZINC000393307561 259491902 /nfs/dbraw/zinc/49/19/02/259491902.db2.gz ABVSAIHDMIZVFR-VXNVDRBHSA-N 0 0 226.276 0.932 10 0 BCAERN O=C1CSC(N2CCCCC[C@@H]2CO)=N1 ZINC000306313946 359595438 /nfs/dbraw/zinc/59/54/38/359595438.db2.gz PBNUAORWWIPLKE-MRVPVSSYSA-N 0 0 228.317 0.853 10 0 BCAERN NS(=O)(=O)N1CCS[C@H]2CCC[C@@H]21 ZINC000306325941 359609660 /nfs/dbraw/zinc/60/96/60/359609660.db2.gz WOYVLNFLEZAQLH-BQBZGAKWSA-N 0 0 222.335 0.160 10 0 BCAERN NS(=O)(=O)N1CCS[C@H]2CCC[C@H]21 ZINC000306325947 359609863 /nfs/dbraw/zinc/60/98/63/359609863.db2.gz WOYVLNFLEZAQLH-RQJHMYQMSA-N 0 0 222.335 0.160 10 0 BCAERN NS(=O)(=O)NNc1ccc(Cl)cc1 ZINC000306335296 359636938 /nfs/dbraw/zinc/63/69/38/359636938.db2.gz GESXPWDHKFMQRB-UHFFFAOYSA-N 0 0 221.669 0.460 10 0 BCAERN COc1nc(Cl)nc(NCCF)n1 ZINC000306335069 359637219 /nfs/dbraw/zinc/63/72/19/359637219.db2.gz GGCZMLBFLOUSHC-UHFFFAOYSA-N 0 0 206.608 0.915 10 0 BCAERN Cn1cccc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000623765534 359664188 /nfs/dbraw/zinc/66/41/88/359664188.db2.gz VAOVKESSJODFIM-QWRGUYRKSA-N 0 0 210.277 0.265 10 0 BCAERN CC1(C)[C@@H](O)CCN1C(=O)CC(N)=S ZINC000306353795 359680442 /nfs/dbraw/zinc/68/04/42/359680442.db2.gz QGFAOMWXOLXPLK-LURJTMIESA-N 0 0 216.306 0.034 10 0 BCAERN NS(=O)(=O)Oc1ccc(Cl)nc1 ZINC000306388853 359740451 /nfs/dbraw/zinc/74/04/51/359740451.db2.gz WAUITLYDOXMKHN-UHFFFAOYSA-N 0 0 208.626 0.317 10 0 BCAERN O=C(NCC1CC1)N[C@H]1CCC[C@H](O)C1 ZINC000612315092 359783737 /nfs/dbraw/zinc/78/37/37/359783737.db2.gz FTKVKEAECNLZHF-UWVGGRQHSA-N 0 0 212.293 0.999 10 0 BCAERN O=C(N1CCSC1)C1(O)CCCC1 ZINC000306395709 359761439 /nfs/dbraw/zinc/76/14/39/359761439.db2.gz HCNJHHOUXRRELP-UHFFFAOYSA-N 0 0 201.291 0.824 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000352229765 366551947 /nfs/dbraw/zinc/55/19/47/366551947.db2.gz VANDDAABNUMBRM-PSASIEDQSA-N 0 0 201.266 0.707 10 0 BCAERN CCOC(=O)[C@@H](C)O[C@@H](C)C(=O)OCC ZINC000017301629 359840135 /nfs/dbraw/zinc/84/01/35/359840135.db2.gz RPDMOJMOEXTZSV-OCAPTIKFSA-N 0 0 218.249 0.906 10 0 BCAERN NCc1noc([C@@H]2CSC(=O)N2)n1 ZINC000306425411 359871850 /nfs/dbraw/zinc/87/18/50/359871850.db2.gz JJODPBLSIUAJPG-VKHMYHEASA-N 0 0 200.223 0.026 10 0 BCAERN CC(C)(C)[C@H](O)C(=O)N1CCSC1 ZINC000306426103 359874977 /nfs/dbraw/zinc/87/49/77/359874977.db2.gz JVWOARRFRGWXCI-SSDOTTSWSA-N 0 0 203.307 0.926 10 0 BCAERN CN([C@@H]1CCSC1)S(=O)(=O)C(F)F ZINC000306427250 359877977 /nfs/dbraw/zinc/87/79/77/359877977.db2.gz KWWJQKRHVLNOPM-RXMQYKEDSA-N 0 0 231.289 0.976 10 0 BCAERN O=C(c1cnccc1Cl)N1CC(O)C1 ZINC000231355006 359905440 /nfs/dbraw/zinc/90/54/40/359905440.db2.gz HYYMHXQHWRMVTN-UHFFFAOYSA-N 0 0 212.636 0.552 10 0 BCAERN C[C@H]1N[C@H](c2ncc(Cl)s2)NC1=O ZINC000306433970 359929677 /nfs/dbraw/zinc/92/96/77/359929677.db2.gz YMYGCMUPOVWPLF-WUJLRWPWSA-N 0 0 217.681 0.903 10 0 BCAERN CO[C@@H](C(=O)N1CCO[C@H](CO)C1)C1CCC1 ZINC000612626597 359944527 /nfs/dbraw/zinc/94/45/27/359944527.db2.gz NDLGDPMDIOGKEC-WDEREUQCSA-N 0 0 243.303 0.021 10 0 BCAERN O=C([C@@H]1CCC[C@@H]2C[C@@H]21)N1CCO[C@@H](CO)C1 ZINC000612626681 359944795 /nfs/dbraw/zinc/94/47/95/359944795.db2.gz OYHHBPUNQRAVIL-KKOKHZNYSA-N 0 0 239.315 0.642 10 0 BCAERN O=C(Nc1ccc2c[nH]nc2c1)[C@H]1COCCN1 ZINC000088358956 359948676 /nfs/dbraw/zinc/94/86/76/359948676.db2.gz AYZUYBAPZYVHEJ-LLVKDONJSA-N 0 0 246.270 0.490 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1[C@@H]1CCc2ccccc21 ZINC000035874821 359978723 /nfs/dbraw/zinc/97/87/23/359978723.db2.gz DFHJSXVQXBNAIC-SNVBAGLBSA-N 0 0 243.266 0.654 10 0 BCAERN C[NH+](C)[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000002045310 359987573 /nfs/dbraw/zinc/98/75/73/359987573.db2.gz WJJGAKCAAJOICV-SNVBAGLBSA-N 0 0 209.245 0.950 10 0 BCAERN Cn1cc(-c2nnc(Cl)s2)nn1 ZINC000306455257 360044853 /nfs/dbraw/zinc/04/48/53/360044853.db2.gz NQQQRFJNIARLAV-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN Cc1nnc(S[C@H]2COC(=O)O2)[nH]1 ZINC000306472690 360100359 /nfs/dbraw/zinc/10/03/59/360100359.db2.gz TWSPZIDWMKJUMV-BYPYZUCNSA-N 0 0 201.207 0.698 10 0 BCAERN O=S1(=O)CCCN1C[C@H](O)C1CCC1 ZINC000306459202 360056860 /nfs/dbraw/zinc/05/68/60/360056860.db2.gz DJMDSKLYVMLGLU-VIFPVBQESA-N 0 0 219.306 0.183 10 0 BCAERN Cc1coc(NC[C@H](C)S(N)(=O)=O)n1 ZINC000306462510 360073786 /nfs/dbraw/zinc/07/37/86/360073786.db2.gz HSSFTABJDIYKCT-LURJTMIESA-N 0 0 219.266 0.072 10 0 BCAERN Cc1coc(NC[C@@H](C)S(N)(=O)=O)n1 ZINC000306462511 360074242 /nfs/dbraw/zinc/07/42/42/360074242.db2.gz HSSFTABJDIYKCT-ZCFIWIBFSA-N 0 0 219.266 0.072 10 0 BCAERN O=C1C[S@@](=O)c2c(Cl)cncc2N1 ZINC000306464507 360077386 /nfs/dbraw/zinc/07/73/86/360077386.db2.gz IDNLNKAPQZGURI-CYBMUJFWSA-N 0 0 216.649 0.795 10 0 BCAERN C[C@H](O)C(=O)N(C)[C@H]1CCCSC1 ZINC000306468393 360081714 /nfs/dbraw/zinc/08/17/14/360081714.db2.gz MLFFMAOQWHVHEX-YUMQZZPRSA-N 0 0 203.307 0.721 10 0 BCAERN CN1CC(NCc2nc(Br)c[nH]2)C1 ZINC000306469202 360083805 /nfs/dbraw/zinc/08/38/05/360083805.db2.gz PAZXXCFPVMQTKK-UHFFFAOYSA-N 0 0 245.124 0.576 10 0 BCAERN Brc1cnc(-n2cncn2)cn1 ZINC000306469854 360087791 /nfs/dbraw/zinc/08/77/91/360087791.db2.gz PTNVPZKQCRYHRI-UHFFFAOYSA-N 0 0 226.037 0.820 10 0 BCAERN O=C1CCCC[C@@H]1N1CCC[S@](=O)CC1 ZINC000306481327 360139812 /nfs/dbraw/zinc/13/98/12/360139812.db2.gz JXXGQBQKPSGEGK-BONVTDFDSA-N 0 0 229.345 0.953 10 0 BCAERN Cc1nnsc1CNN1CCOCC1 ZINC000306476916 360112457 /nfs/dbraw/zinc/11/24/57/360112457.db2.gz YNNZBVSJMYZMBX-UHFFFAOYSA-N 0 0 214.294 0.183 10 0 BCAERN O=C(NC1(CO)CC1)c1cnc(Cl)nc1 ZINC000306475138 360113770 /nfs/dbraw/zinc/11/37/70/360113770.db2.gz WSJUSJUWRAFTLU-UHFFFAOYSA-N 0 0 227.651 0.385 10 0 BCAERN CCC[C@H](C)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091781968 360129680 /nfs/dbraw/zinc/12/96/80/360129680.db2.gz XZAMSNAEKQOJBQ-VHSXEESVSA-N 0 0 242.319 0.525 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000091785182 360130118 /nfs/dbraw/zinc/13/01/18/360130118.db2.gz FHSLSZJDPVUIBU-BDAKNGLRSA-N 0 0 228.292 0.135 10 0 BCAERN NC(=O)[C@@H]1COCCN1CC1CCCC1 ZINC000092230512 360158037 /nfs/dbraw/zinc/15/80/37/360158037.db2.gz QWHNUYDEYACEJE-JTQLQIEISA-N 0 0 212.293 0.363 10 0 BCAERN CCN1C(=O)[C@H](CSC)NC1=S ZINC000306487161 360165694 /nfs/dbraw/zinc/16/56/94/360165694.db2.gz TVMRHXZLCAPMQV-YFKPBYRVSA-N 0 0 204.320 0.455 10 0 BCAERN CN(C)[C@H](C[NH3+])c1c(Br)cnn1C ZINC000306490643 360191303 /nfs/dbraw/zinc/19/13/03/360191303.db2.gz ZBPJFHZKDPILDM-SSDOTTSWSA-N 0 0 247.140 0.744 10 0 BCAERN CCOCCN(C)C(=O)[C@H](C)COC ZINC000093031905 360212538 /nfs/dbraw/zinc/21/25/38/360212538.db2.gz WOZRJVCWGZWARZ-SECBINFHSA-N 0 0 203.282 0.764 10 0 BCAERN Cc1ncc(Br)c(NCC(N)=O)n1 ZINC000306494798 360221768 /nfs/dbraw/zinc/22/17/68/360221768.db2.gz PPBOLNJUMFMZCJ-UHFFFAOYSA-N 0 0 245.080 0.445 10 0 BCAERN C[C@H]1CC[C@H]([N-]C(=O)C(F)(F)F)C[NH2+]1 ZINC000306497309 360226469 /nfs/dbraw/zinc/22/64/69/360226469.db2.gz RONUOMPBHNCKOS-WDSKDSINSA-N 0 0 210.199 0.805 10 0 BCAERN C[N@@H+]1CC[C@@H]([N-]C(=O)C(F)(F)Cl)C1 ZINC000306498353 360237607 /nfs/dbraw/zinc/23/76/07/360237607.db2.gz DXSALJZTUOQBDI-RXMQYKEDSA-N 0 0 212.627 0.638 10 0 BCAERN CC(C)NC(=S)N[C@@H]1CCOC1=O ZINC000306495221 360238079 /nfs/dbraw/zinc/23/80/79/360238079.db2.gz BOODHAHGMLBWKY-ZCFIWIBFSA-N 0 0 202.279 0.174 10 0 BCAERN C[C@@H](O)CCNc1ccc(C(=O)N(C)C)nn1 ZINC000095012009 360330144 /nfs/dbraw/zinc/33/01/44/360330144.db2.gz ZGPLAHUOZRNPQC-MRVPVSSYSA-N 0 0 238.291 0.361 10 0 BCAERN NCC(F)(F)C(=O)N1CCC=C(F)C1 ZINC000306523350 360360647 /nfs/dbraw/zinc/36/06/47/360360647.db2.gz SLDNJNZZJJWPDR-UHFFFAOYSA-N 0 0 208.183 0.666 10 0 BCAERN Cc1[nH+]cc(C(=O)[O-])n1Cc1cnns1 ZINC000306523914 360361347 /nfs/dbraw/zinc/36/13/47/360361347.db2.gz WAERLKITLLYLQU-UHFFFAOYSA-N 0 0 224.245 0.790 10 0 BCAERN C[C@@H](O)CNC(=O)c1[nH]ncc1Br ZINC000306524787 360369357 /nfs/dbraw/zinc/36/93/57/360369357.db2.gz OAARAJUBEBXLNZ-SCSAIBSYSA-N 0 0 248.080 0.283 10 0 BCAERN CN(C)c1noc([C@@H]2CSCN2)n1 ZINC000306529649 360374880 /nfs/dbraw/zinc/37/48/80/360374880.db2.gz CQNDBDNJVZGLGV-YFKPBYRVSA-N 0 0 200.267 0.471 10 0 BCAERN C[C@@H]1[C@@H](C)CCN1C(=O)CC(N)=S ZINC000306531805 360391171 /nfs/dbraw/zinc/39/11/71/360391171.db2.gz ATLKBHWUYYKTGP-NKWVEPMBSA-N 0 0 200.307 0.920 10 0 BCAERN CC(C)S(=O)(=O)N1CCO[C@H](C)[C@@H]1C ZINC000306534515 360396894 /nfs/dbraw/zinc/39/68/94/360396894.db2.gz FAGKEFMFSPFLCK-DTWKUNHWSA-N 0 0 221.322 0.834 10 0 BCAERN O[C@@H](Cc1csnn1)[C@@H]1CCCO1 ZINC000306534637 360397159 /nfs/dbraw/zinc/39/71/59/360397159.db2.gz OFQUEDWYEBITJZ-YUMQZZPRSA-N 0 0 200.263 0.621 10 0 BCAERN Cn1nnnc1CNc1ccnc(Cl)c1 ZINC000306536860 360399175 /nfs/dbraw/zinc/39/91/75/360399175.db2.gz HVTYMLHHQWYXGU-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN CC(C)[C@H]1CCCC[C@H]1NS(N)(=O)=O ZINC000161038248 360359690 /nfs/dbraw/zinc/35/96/90/360359690.db2.gz DFRAHVBHQCHWEA-RKDXNWHRSA-N 0 0 220.338 0.994 10 0 BCAERN NC(=O)CC1CN(c2cc(Cl)ncn2)C1 ZINC000306562098 360438826 /nfs/dbraw/zinc/43/88/26/360438826.db2.gz UFHSCTQEKYEEIT-UHFFFAOYSA-N 0 0 226.667 0.442 10 0 BCAERN C[C@H]1C(=O)NC(=O)C[C@@H]1c1csnn1 ZINC000306564649 360442944 /nfs/dbraw/zinc/44/29/44/360442944.db2.gz WZTFSUAQNVUEFW-UHNVWZDZSA-N 0 0 211.246 0.304 10 0 BCAERN C[C@@H]1C(=O)NC(=O)C[C@H]1c1csnn1 ZINC000306564645 360443010 /nfs/dbraw/zinc/44/30/10/360443010.db2.gz WZTFSUAQNVUEFW-CRCLSJGQSA-N 0 0 211.246 0.304 10 0 BCAERN Cc1cnc(C(=O)N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000614140751 363732826 /nfs/dbraw/zinc/73/28/26/363732826.db2.gz KIEVNVBZJMOTHR-ZJUUUORDSA-N 0 0 235.287 0.818 10 0 BCAERN O=C(Cn1cccn1)N[C@H]1CCC[C@@H](O)C1 ZINC000614142777 363733406 /nfs/dbraw/zinc/73/34/06/363733406.db2.gz FUPFNHVHEBOARE-VHSXEESVSA-N 0 0 223.276 0.303 10 0 BCAERN COC(=O)[C@H](C)N1CCSC[C@H]1C ZINC000069761148 360409165 /nfs/dbraw/zinc/40/91/65/360409165.db2.gz PTMMMTZVEXSXMJ-SFYZADRCSA-N 0 0 203.307 0.985 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000614146790 363734719 /nfs/dbraw/zinc/73/47/19/363734719.db2.gz XGEHXNYGROSYOE-CHWFTXMASA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H]1SCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000306545549 360414624 /nfs/dbraw/zinc/41/46/24/360414624.db2.gz CNQGMLZRQBHTAX-UHNVWZDZSA-N 0 0 217.319 0.927 10 0 BCAERN Cn1ncnc1CNC1N=NC(=S)S1 ZINC000306552321 360425673 /nfs/dbraw/zinc/42/56/73/360425673.db2.gz KLZGEDHPUBXLDA-UHFFFAOYSA-N 0 0 228.306 0.567 10 0 BCAERN CC1(C)C[C@H]1[C@H]1CS(=O)(=O)CCN1 ZINC000306580375 360471983 /nfs/dbraw/zinc/47/19/83/360471983.db2.gz NTMRQYHWJLLVKN-JGVFFNPUSA-N 0 0 203.307 0.419 10 0 BCAERN C[C@H](N[C@H]1CCC(=O)NC1=O)C(F)F ZINC000228515831 360474663 /nfs/dbraw/zinc/47/46/63/360474663.db2.gz XKZZLWYUKWACHG-WHFBIAKZSA-N 0 0 206.192 0.035 10 0 BCAERN Cc1cc(N)cnc1N1CCC2(C1)OCCO2 ZINC000306585710 360485838 /nfs/dbraw/zinc/48/58/38/360485838.db2.gz QWJYCPRKAHOTPD-UHFFFAOYSA-N 0 0 235.287 0.925 10 0 BCAERN NC(=O)c1ccc(OC2CC2)c(C=O)n1 ZINC000095741672 181301428 /nfs/dbraw/zinc/30/14/28/181301428.db2.gz WMOVDUFKJVZFIS-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN C[NH2+]C1(C(=O)c2nnc(C)n2C)CCC1 ZINC000306573327 360462510 /nfs/dbraw/zinc/46/25/10/360462510.db2.gz HKSPRYXOIASZHA-UHFFFAOYSA-N 0 0 208.265 0.448 10 0 BCAERN CNc1ncnc(SCC(N)=O)c1C ZINC000300821620 360522893 /nfs/dbraw/zinc/52/28/93/360522893.db2.gz MYCUONBSAVEBQF-UHFFFAOYSA-N 0 0 212.278 0.404 10 0 BCAERN O[C@H]1COC[C@@H]1SC1CCOCC1 ZINC000306602394 360531252 /nfs/dbraw/zinc/53/12/52/360531252.db2.gz LIICNRUTLPWHSM-IUCAKERBSA-N 0 0 204.291 0.658 10 0 BCAERN CCn1nncc1C(=O)c1cccnc1 ZINC000300797062 360503875 /nfs/dbraw/zinc/50/38/75/360503875.db2.gz DIFLARWPGAZQQC-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN NC(=S)NN[S@](=O)C1CCCCC1 ZINC000306591649 360507368 /nfs/dbraw/zinc/50/73/68/360507368.db2.gz YRRJIGMYTKVICF-CYBMUJFWSA-N 0 0 221.351 0.321 10 0 BCAERN C[C@H]1[C@@](O)(c2ccns2)CCS1(=O)=O ZINC000306595965 360515363 /nfs/dbraw/zinc/51/53/63/360515363.db2.gz YFTQVBGJRSYQCL-POYBYMJQSA-N 0 0 233.314 0.538 10 0 BCAERN CCC(F)(F)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000628844972 360700582 /nfs/dbraw/zinc/70/05/82/360700582.db2.gz OKJOFYGETZEBSM-LURJTMIESA-N 0 0 220.219 0.284 10 0 BCAERN NC(=O)c1cccnc1N1CCC[C@H]1CCCO ZINC000052761641 181307518 /nfs/dbraw/zinc/30/75/18/181307518.db2.gz ZBTDBNYSTMNUGX-JTQLQIEISA-N 0 0 249.314 0.922 10 0 BCAERN Cc1conc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000631539855 360708862 /nfs/dbraw/zinc/70/88/62/360708862.db2.gz GZDTVSUJXBNDNK-RKDXNWHRSA-N 0 0 224.260 0.874 10 0 BCAERN CCc1nnc(CN2[C@H](C)COC[C@H]2C)n1C ZINC000172667856 219857971 /nfs/dbraw/zinc/85/79/71/219857971.db2.gz IJAMUEBBQULCMI-NXEZZACHSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2COCCC2=O)O1 ZINC000628876076 360718448 /nfs/dbraw/zinc/71/84/48/360718448.db2.gz FJTDWQHJWOTYEB-KHQFGBGNSA-N 0 0 227.260 0.028 10 0 BCAERN NC(=O)c1cnc(C(F)(F)F)nc1N ZINC000026438791 181308597 /nfs/dbraw/zinc/30/85/97/181308597.db2.gz UYGONRIQEPLJHM-UHFFFAOYSA-N 0 0 206.127 0.177 10 0 BCAERN NC(=O)c1cnc(NCc2ccco2)nc1 ZINC000072416912 181308210 /nfs/dbraw/zinc/30/82/10/181308210.db2.gz GENLTLCTUZZUNX-UHFFFAOYSA-N 0 0 218.216 0.781 10 0 BCAERN NC(=O)c1cnc(N2CCCCCC2)nc1N ZINC000076901908 181308314 /nfs/dbraw/zinc/30/83/14/181308314.db2.gz BDSFQUPNVFPBNJ-UHFFFAOYSA-N 0 0 235.291 0.538 10 0 BCAERN NC(=O)c1cnc(COc2ccccc2)nc1N ZINC000076898625 181308360 /nfs/dbraw/zinc/30/83/60/181308360.db2.gz GPRLSNRFWSKZJV-UHFFFAOYSA-N 0 0 244.254 0.737 10 0 BCAERN NC(=O)c1cn(-c2ccc(F)cc2)nn1 ZINC000057509393 181308843 /nfs/dbraw/zinc/30/88/43/181308843.db2.gz DGBBVTXRGHEDCB-UHFFFAOYSA-N 0 0 206.180 0.505 10 0 BCAERN Nc1ncnc2c(-c3cnccn3)cnn21 ZINC000138522395 360787398 /nfs/dbraw/zinc/78/73/98/360787398.db2.gz BZHVHAFYLVSACG-UHFFFAOYSA-N 0 0 213.204 0.164 10 0 BCAERN NC(=O)c1cncc(NCC[C@@H]2CCCO2)n1 ZINC000301586670 181310362 /nfs/dbraw/zinc/31/03/62/181310362.db2.gz PCNULSMQKLPLAV-QMMMGPOBSA-N 0 0 236.275 0.557 10 0 BCAERN NC(=O)c1nc(-c2cccnc2)oc1N ZINC000013686788 181312710 /nfs/dbraw/zinc/31/27/10/181312710.db2.gz OYRMENMIJWCYOT-UHFFFAOYSA-N 0 0 204.189 0.418 10 0 BCAERN Cc1n[nH]cc1[C@H](C)[NH2+][C@H]1CCCNC1=O ZINC000309575374 491152005 /nfs/dbraw/zinc/15/20/05/491152005.db2.gz OTPPIWXQPDTDBL-XVKPBYJWSA-N 0 0 222.292 0.647 10 0 BCAERN NC(=S)CC(=O)NC(C1CC1)C1CC1 ZINC000049237464 181315645 /nfs/dbraw/zinc/31/56/45/181315645.db2.gz GETJTPGCXPRHIV-UHFFFAOYSA-N 0 0 212.318 0.967 10 0 BCAERN NC(=O)c1snc(-c2ccccn2)c1N ZINC000077012993 181314968 /nfs/dbraw/zinc/31/49/68/181314968.db2.gz WDQWXOJFYRNJFK-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN COC(=O)c1cc(Cl)nc(OC)n1 ZINC000238360844 360949529 /nfs/dbraw/zinc/94/95/29/360949529.db2.gz HGYXIZMBGQRKCU-UHFFFAOYSA-N 0 0 202.597 0.925 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@H]2O)co1 ZINC000629235567 360963574 /nfs/dbraw/zinc/96/35/74/360963574.db2.gz JDMIQYIOGLEOBA-VHSXEESVSA-N 0 0 225.244 0.468 10 0 BCAERN Cc1[nH]ccc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629236316 360963730 /nfs/dbraw/zinc/96/37/30/360963730.db2.gz SCEHIZUJXYHYGK-ZJUUUORDSA-N 0 0 224.260 0.203 10 0 BCAERN COC1(C(=O)N[C@H]2CCOC[C@@H]2O)CCCC1 ZINC000629234644 360964763 /nfs/dbraw/zinc/96/47/63/360964763.db2.gz DZRRJVOISUZDPS-UWVGGRQHSA-N 0 0 243.303 0.212 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000629237589 360965086 /nfs/dbraw/zinc/96/50/86/360965086.db2.gz KGFRFTXPGMYVBB-KJPMQGKISA-N 0 0 225.288 0.299 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000629237596 360965540 /nfs/dbraw/zinc/96/55/40/360965540.db2.gz KGFRFTXPGMYVBB-UNQZSWDGSA-N 0 0 225.288 0.299 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629238340 360966108 /nfs/dbraw/zinc/96/61/08/360966108.db2.gz FGDYOJHNRZWYOG-NGZCFLSTSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@H]1O)C1CCC1 ZINC000629244231 360968213 /nfs/dbraw/zinc/96/82/13/360968213.db2.gz IVJGSOOOMOXQLD-INTQDDNPSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1cocc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629240910 360968365 /nfs/dbraw/zinc/96/83/65/360968365.db2.gz SEGLWHXFCJTFSN-VHSXEESVSA-N 0 0 225.244 0.468 10 0 BCAERN CC(C)(C)OCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629241703 360968504 /nfs/dbraw/zinc/96/85/04/360968504.db2.gz HBMGBUHLTYMKAH-BDAKNGLRSA-N 0 0 231.292 0.068 10 0 BCAERN CC(C)C[C@H](C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629240368 360968519 /nfs/dbraw/zinc/96/85/19/360968519.db2.gz WUANNRNEIARJTA-AXFHLTTASA-N 0 0 229.320 0.935 10 0 BCAERN CC[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629242538 360969259 /nfs/dbraw/zinc/96/92/59/360969259.db2.gz DDXXYBDOUNRGPG-IMSYWVGJSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@H]1CCOC[C@H]1O ZINC000629248385 360971846 /nfs/dbraw/zinc/97/18/46/360971846.db2.gz ZUWKCAMMYBMSMJ-WTPMCQDGSA-N 0 0 239.315 0.689 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629216798 360953621 /nfs/dbraw/zinc/95/36/21/360953621.db2.gz LPJWHGZHXZRRTN-IUCAKERBSA-N 0 0 201.266 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccc(O)c1 ZINC000629217036 360953927 /nfs/dbraw/zinc/95/39/27/360953927.db2.gz UGOLPNSHGNNEGT-MNOVXSKESA-N 0 0 237.255 0.272 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CCCC1 ZINC000629218914 360954710 /nfs/dbraw/zinc/95/47/10/360954710.db2.gz WSDVLKGPSRFFSG-VHSXEESVSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(CCc1ccco1)N[C@H]1CCOC[C@@H]1O ZINC000629219471 360955488 /nfs/dbraw/zinc/95/54/88/360955488.db2.gz AEUWHPZYRFZBBC-QWRGUYRKSA-N 0 0 239.271 0.478 10 0 BCAERN CC(C)CCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629219720 360955621 /nfs/dbraw/zinc/95/56/21/360955621.db2.gz HEAVAQSRODVFNC-UWVGGRQHSA-N 0 0 215.293 0.689 10 0 BCAERN CC(F)(F)CCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629223757 360957176 /nfs/dbraw/zinc/95/71/76/360957176.db2.gz DELIGQZIQXBERN-YUMQZZPRSA-N 0 0 237.246 0.688 10 0 BCAERN CCC(CC)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629225884 360958065 /nfs/dbraw/zinc/95/80/65/360958065.db2.gz SFTGOZIBCISVSF-VHSXEESVSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2O)c(C)o1 ZINC000629221097 360958153 /nfs/dbraw/zinc/95/81/53/360958153.db2.gz LLFIVSAUNLSELN-MNOVXSKESA-N 0 0 239.271 0.776 10 0 BCAERN CCOCCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629226206 360958440 /nfs/dbraw/zinc/95/84/40/360958440.db2.gz LFTKDGIWXYVRBU-ZJUUUORDSA-N 0 0 231.292 0.069 10 0 BCAERN CCC(CC)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629225885 360958757 /nfs/dbraw/zinc/95/87/57/360958757.db2.gz SFTGOZIBCISVSF-ZJUUUORDSA-N 0 0 215.293 0.689 10 0 BCAERN CCCC1(C(=O)N[C@H]2CCOC[C@@H]2O)CC1 ZINC000629232154 360962264 /nfs/dbraw/zinc/96/22/64/360962264.db2.gz AROXOYVBHQLMQP-UWVGGRQHSA-N 0 0 227.304 0.833 10 0 BCAERN CC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CCC1 ZINC000629235216 360962968 /nfs/dbraw/zinc/96/29/68/360962968.db2.gz OGQVZJPXUQGZPQ-BDAKNGLRSA-N 0 0 213.277 0.443 10 0 BCAERN NC(=S)c1c(Cl)nc(N)nc1Cl ZINC000083352324 181320510 /nfs/dbraw/zinc/32/05/10/181320510.db2.gz BYNSIXKYRRFLRH-UHFFFAOYSA-N 0 0 223.088 1.000 10 0 BCAERN NC(=S)c1ccc(-n2ccnc2)nc1 ZINC000019471865 181320710 /nfs/dbraw/zinc/32/07/10/181320710.db2.gz FJTHERZLAWEMSL-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1ncn2ccc(=S)[nH]c12 ZINC000000023660 181322921 /nfs/dbraw/zinc/32/29/21/181322921.db2.gz ZRKCHLZIRXPQEE-UHFFFAOYSA-N 0 0 210.287 0.652 10 0 BCAERN O=C(NC1CCCC1)N[C@@H]1CCOC[C@@H]1O ZINC000629468362 361085033 /nfs/dbraw/zinc/08/50/33/361085033.db2.gz CDHKRLBSQHYJGO-ZJUUUORDSA-N 0 0 228.292 0.378 10 0 BCAERN C[C@]([NH3+])(C(=O)[O-])c1ccncc1Cl ZINC000238490315 361115516 /nfs/dbraw/zinc/11/55/16/361115516.db2.gz BEKJGZPBWBNSSJ-MRVPVSSYSA-N 0 0 200.625 0.994 10 0 BCAERN C[C@H]1NCC(=O)N1[C@@H]1CSC1(C)C ZINC000306616757 361171418 /nfs/dbraw/zinc/17/14/18/361171418.db2.gz PIHKYCFWALEVHS-NKWVEPMBSA-N 0 0 200.307 0.658 10 0 BCAERN CN(c1ccc(N)c(C(N)=O)c1)C1CC1 ZINC000041046318 361182758 /nfs/dbraw/zinc/18/27/58/361182758.db2.gz AAXNQDMCLSATNA-UHFFFAOYSA-N 0 0 205.261 0.966 10 0 BCAERN CC[C@@H](NS(=O)(=O)N(C)C)C(C)C ZINC000066334615 361187455 /nfs/dbraw/zinc/18/74/55/361187455.db2.gz BVTQXZCUXAEOQW-MRVPVSSYSA-N 0 0 208.327 0.817 10 0 BCAERN C[C@@H]1C[NH2+]C[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000306619174 361194674 /nfs/dbraw/zinc/19/46/74/361194674.db2.gz UPFLPSBZAYPODU-NTSWFWBYSA-N 0 0 210.199 0.663 10 0 BCAERN [NH3+]C1(C(=O)N2CSC[C@@H]2C(=O)[O-])CCCC1 ZINC000040469376 181325054 /nfs/dbraw/zinc/32/50/54/181325054.db2.gz JLIUZDVPOGIAMM-SSDOTTSWSA-N 0 0 244.316 0.244 10 0 BCAERN NCC(F)(F)C(=O)Nc1nccs1 ZINC000306614889 361164650 /nfs/dbraw/zinc/16/46/50/361164650.db2.gz MJSIMBPZCXLAFL-UHFFFAOYSA-N 0 0 207.205 0.676 10 0 BCAERN Cc1ncn(CCC(N)=S)c(=O)c1C ZINC000306621967 361233551 /nfs/dbraw/zinc/23/35/51/361233551.db2.gz CTSVARRRBSJDSV-UHFFFAOYSA-N 0 0 211.290 0.536 10 0 BCAERN CC[C@@H]1SC(N[C@H](C)C(N)=O)=N[C@H]1C ZINC000306626241 361292414 /nfs/dbraw/zinc/29/24/14/361292414.db2.gz HPAMXFFUQGMEMW-XVMARJQXSA-N 0 0 215.322 0.720 10 0 BCAERN COCCC(=O)N1CC[C@H](CCO)C1 ZINC000162409346 361349489 /nfs/dbraw/zinc/34/94/89/361349489.db2.gz PPMHAXDKLBZQMT-SECBINFHSA-N 0 0 201.266 0.254 10 0 BCAERN O=C([C@@H]1CCCO1)N1CC[C@@H](CCO)C1 ZINC000162414451 361351232 /nfs/dbraw/zinc/35/12/32/361351232.db2.gz LKJMUIGYKCKCDL-UWVGGRQHSA-N 0 0 213.277 0.396 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncc(F)c(N)n1 ZINC000306630811 361362490 /nfs/dbraw/zinc/36/24/90/361362490.db2.gz KVRPPXCTMZFEJA-CRCLSJGQSA-N 0 0 200.217 0.379 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCO[C@H]2C)CCOC1 ZINC000353456810 366788247 /nfs/dbraw/zinc/78/82/47/366788247.db2.gz DVHIVNQNARWZPB-ATZCPNFKSA-N 0 0 229.276 0.086 10 0 BCAERN N#Cc1cnc(C(N)=O)c(OC(F)(F)F)c1 ZINC000381495828 361473086 /nfs/dbraw/zinc/47/30/86/361473086.db2.gz BNANNEQVQRKXFV-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN CCOC(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000070263731 361494822 /nfs/dbraw/zinc/49/48/22/361494822.db2.gz OMEDOUQYWYHFPR-SECBINFHSA-N 0 0 214.265 0.743 10 0 BCAERN CCn1c(=O)[nH]nc1S[C@@H]1CCC(=O)C1 ZINC000070233966 361486386 /nfs/dbraw/zinc/48/63/86/361486386.db2.gz CQYUTZIGYIUNBT-SSDOTTSWSA-N 0 0 227.289 0.805 10 0 BCAERN CONS(=O)(=O)c1ccc(F)cc1F ZINC000070267232 361500167 /nfs/dbraw/zinc/50/01/67/361500167.db2.gz TWGONSFIJMWTDP-UHFFFAOYSA-N 0 0 223.200 0.805 10 0 BCAERN CONS(=O)(=O)c1cc(F)ccc1C ZINC000070268395 361501606 /nfs/dbraw/zinc/50/16/06/361501606.db2.gz HMJNQMXLKSFPDV-UHFFFAOYSA-N 0 0 219.237 0.974 10 0 BCAERN CONS(=O)(=O)c1ccc(C)c(F)c1 ZINC000070268399 361502227 /nfs/dbraw/zinc/50/22/27/361502227.db2.gz JGYQKKBCBOJILC-UHFFFAOYSA-N 0 0 219.237 0.974 10 0 BCAERN N=C1N[C@@H](c2ccccc2)N=C2SCC(=O)N21 ZINC000072416215 181338638 /nfs/dbraw/zinc/33/86/38/181338638.db2.gz QXMYSWNVUBNELG-SECBINFHSA-N 0 0 246.295 0.945 10 0 BCAERN CN1CC[C@H](n2cc(Cl)c(N)n2)C1=O ZINC000070583513 361571442 /nfs/dbraw/zinc/57/14/42/361571442.db2.gz LCIDDFHGXHWOCY-LURJTMIESA-N 0 0 214.656 0.522 10 0 BCAERN Nc1nc2nc[nH]c2c(C(F)(F)F)n1 ZINC000005837369 181338049 /nfs/dbraw/zinc/33/80/49/181338049.db2.gz IVOIAUFQMXIKHL-UWTATZPHSA-N 0 0 203.127 0.127 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@@H](O)[C@H]1C ZINC000448549059 201215399 /nfs/dbraw/zinc/21/53/99/201215399.db2.gz JNAUBRLJONCGLS-NXEZZACHSA-N 0 0 239.323 0.599 10 0 BCAERN C[C@]([NH3+])(Cc1cccc([N+](=O)[O-])c1)C(=O)[O-] ZINC000036914691 361578673 /nfs/dbraw/zinc/57/86/73/361578673.db2.gz RUFGGLYMLNDZAM-JTQLQIEISA-N 0 0 224.216 0.939 10 0 BCAERN C[C@@H](N1CNC2(CC2)C1=O)C(F)(F)F ZINC000306638286 361586689 /nfs/dbraw/zinc/58/66/89/361586689.db2.gz CDEPCWXSDJXNOM-RXMQYKEDSA-N 0 0 208.183 0.859 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H]1[N@H+]1CCSC[C@@H]1CO ZINC000306640176 361588247 /nfs/dbraw/zinc/58/82/47/361588247.db2.gz PBUDMSHZDHMKEP-YIZRAAEISA-N 0 0 231.317 0.259 10 0 BCAERN C=CS(=O)(=O)c1nccn2c(C)nnc12 ZINC000070616620 361633828 /nfs/dbraw/zinc/63/38/28/361633828.db2.gz DQULAXCMWFKARF-UHFFFAOYSA-N 0 0 224.245 0.350 10 0 BCAERN [NH3+]C1CCC(NC(=O)[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000051694397 181341318 /nfs/dbraw/zinc/34/13/18/181341318.db2.gz FMLNDYIYUSAHFI-YNTFGVKOSA-N 0 0 226.276 0.093 10 0 BCAERN COC(=O)N1CCC[C@@H](C(N)=S)C1 ZINC000070663549 361707065 /nfs/dbraw/zinc/70/70/65/361707065.db2.gz PGEXMCGBINBXCL-ZCFIWIBFSA-N 0 0 202.279 0.751 10 0 BCAERN O=C(NCCSC[C@H](O)CO)C1CCCC1 ZINC000155295570 201314700 /nfs/dbraw/zinc/31/47/00/201314700.db2.gz WPUOLNMAYGLRDG-SNVBAGLBSA-N 0 0 247.360 0.379 10 0 BCAERN NC(=S)[C@@H]1CCC[N@@H+]1[C@@H]1CCOC1=O ZINC000070662023 361701081 /nfs/dbraw/zinc/70/10/81/361701081.db2.gz LREDXNHMKASDCD-NKWVEPMBSA-N 0 0 214.290 0.052 10 0 BCAERN [NH3+]CC(=O)N(CC(=O)[O-])c1ccccc1 ZINC000040484110 181348622 /nfs/dbraw/zinc/34/86/22/181348622.db2.gz DGRDRKZWLQDTBM-UHFFFAOYSA-N 0 0 208.217 0.063 10 0 BCAERN CN(C)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000214862823 363846407 /nfs/dbraw/zinc/84/64/07/363846407.db2.gz HOTBFQFZHWJTOM-RKDXNWHRSA-N 0 0 220.338 0.408 10 0 BCAERN O=C(C(F)F)[C@H]1CC2(CCC1=O)OCCO2 ZINC000713939142 541302191 /nfs/dbraw/zinc/30/21/91/541302191.db2.gz CWCIAWBLQIWALX-LURJTMIESA-N 0 0 234.198 0.933 10 0 BCAERN CO[C@H](Cn1cccc(N)c1=O)C1CC1 ZINC000400193571 541306148 /nfs/dbraw/zinc/30/61/48/541306148.db2.gz YFNMQUZZIRFOHY-SNVBAGLBSA-N 0 0 208.261 0.856 10 0 BCAERN CCCNC(=O)[C@H](C)n1nc(N)cc1C ZINC000300884588 541309825 /nfs/dbraw/zinc/30/98/25/541309825.db2.gz NKXKRHLELFETJM-QMMMGPOBSA-N 0 0 210.281 0.861 10 0 BCAERN Nc1cn(CCC(F)(F)F)c(=O)[nH]c1=O ZINC000070913375 541310301 /nfs/dbraw/zinc/31/03/01/541310301.db2.gz LTETUVYGNDHWNQ-UHFFFAOYSA-N 0 0 223.154 0.071 10 0 BCAERN COC(=O)c1nnn2c1NCC[C@H]2C1CC1 ZINC000234565110 541311554 /nfs/dbraw/zinc/31/15/54/541311554.db2.gz WJIRWRWHOCQGEY-ZETCQYMHSA-N 0 0 222.248 0.831 10 0 BCAERN COC(OC)[C@@H]1CCNc2nc(C)nn21 ZINC000234578233 541311629 /nfs/dbraw/zinc/31/16/29/541311629.db2.gz GDEGVZJLVCDEKI-ZETCQYMHSA-N 0 0 212.253 0.562 10 0 BCAERN [NH3+]CC(=O)N[C@@H](C(=O)[O-])C1CCCCC1 ZINC000040486632 181353881 /nfs/dbraw/zinc/35/38/81/181353881.db2.gz UKVFMCXZRVJJFP-SECBINFHSA-N 0 0 214.265 0.095 10 0 BCAERN CCC(=O)[C@H](C)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000252602541 363987016 /nfs/dbraw/zinc/98/70/16/363987016.db2.gz NFQBXCPJHAKNMC-BKPPORCPSA-N 0 0 220.290 0.007 10 0 BCAERN Cc1conc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000630354717 364078150 /nfs/dbraw/zinc/07/81/50/364078150.db2.gz DAYCFTBYUAIRHP-SFYZADRCSA-N 0 0 237.259 0.380 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](C)n1nccc1C ZINC000725255974 541332873 /nfs/dbraw/zinc/33/28/73/541332873.db2.gz MPSJFERHQTUSGD-RKDXNWHRSA-N 0 0 211.265 0.643 10 0 BCAERN COC(=O)c1nn(C)c(N)c1CCF ZINC000725254583 541331711 /nfs/dbraw/zinc/33/17/11/541331711.db2.gz ZYWIKPFYDQABSN-UHFFFAOYSA-N 0 0 201.201 0.301 10 0 BCAERN [NH3+]CC(=O)Nc1cc(C(=O)[O-])ccc1Cl ZINC000040479287 181354969 /nfs/dbraw/zinc/35/49/69/181354969.db2.gz STJYQJHEJNUOAG-UHFFFAOYSA-N 0 0 228.635 0.935 10 0 BCAERN [NH3+]CC(=O)Nc1cc(F)c(F)cc1C(=O)[O-] ZINC000061564318 181355921 /nfs/dbraw/zinc/35/59/21/181355921.db2.gz NJHHTJJCGWWAIO-UHFFFAOYSA-N 0 0 230.170 0.560 10 0 BCAERN CC(C)(C)NC(=O)N[C@H]1CCOC[C@@H]1O ZINC000630396325 364121824 /nfs/dbraw/zinc/12/18/24/364121824.db2.gz AJNARVOMROLPGC-YUMQZZPRSA-N 0 0 216.281 0.234 10 0 BCAERN O=C(NC1CCCCC1)N[C@@H]1CCOC[C@@H]1O ZINC000630397205 364122707 /nfs/dbraw/zinc/12/27/07/364122707.db2.gz SVGZHAABOVTULP-MNOVXSKESA-N 0 0 242.319 0.768 10 0 BCAERN CC(C)C(=O)NC[C@H](O)[C@H]1COC(C)(C)O1 ZINC000725268953 541338320 /nfs/dbraw/zinc/33/83/20/541338320.db2.gz IGJIGHAGYSWMRO-DTWKUNHWSA-N 0 0 231.292 0.271 10 0 BCAERN CC(C)CC(=O)NC[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000725268924 541338452 /nfs/dbraw/zinc/33/84/52/541338452.db2.gz GPHMNCAQCAQGQF-NXEZZACHSA-N 0 0 245.319 0.661 10 0 BCAERN CCOC(=O)C(=O)N[C@@H]1COC[C@H]1C1CC1 ZINC000725269731 541339008 /nfs/dbraw/zinc/33/90/08/541339008.db2.gz QCZTWTPNIPQBLH-DTWKUNHWSA-N 0 0 227.260 0.091 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCCCC[C@@H]1OC ZINC000725272937 541340780 /nfs/dbraw/zinc/34/07/80/541340780.db2.gz VSPUUUNCZVJSTQ-DTWKUNHWSA-N 0 0 221.322 0.883 10 0 BCAERN O=C(NCC[C@@H]1CC1(F)F)[C@@H]1CNC(=O)C1 ZINC000622202070 370763962 /nfs/dbraw/zinc/76/39/62/370763962.db2.gz XRRUXTPNPITNCV-NKWVEPMBSA-N 0 0 232.230 0.284 10 0 BCAERN CCCc1nc(=NCCOCC[NH2+]C)s[n-]1 ZINC000630528133 364214421 /nfs/dbraw/zinc/21/44/21/364214421.db2.gz ZNPLOMCKPYPWPT-UHFFFAOYSA-N 0 0 244.364 0.560 10 0 BCAERN Nc1cc(Cl)sc1S(N)(=O)=O ZINC000116430491 370770869 /nfs/dbraw/zinc/77/08/69/370770869.db2.gz RCMCEXCJNKTEDT-UHFFFAOYSA-N 0 0 212.683 0.631 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H](C)[NH2+]CC)C(=O)[O-] ZINC000630571054 364265828 /nfs/dbraw/zinc/26/58/28/364265828.db2.gz IAVBCXTULVKFMF-DTWKUNHWSA-N 0 0 230.308 0.744 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000630570796 364266288 /nfs/dbraw/zinc/26/62/88/364266288.db2.gz FSFDBSQAUGYRHC-AUTRQRHGSA-N 0 0 240.303 0.308 10 0 BCAERN C[C@H](NC(=O)C1CC(=O)C1)[C@@H]1CCCO1 ZINC000136402865 541350742 /nfs/dbraw/zinc/35/07/42/541350742.db2.gz VONXZSVWLQIUIQ-XVKPBYJWSA-N 0 0 211.261 0.649 10 0 BCAERN CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1C[C@@H]1C ZINC000170816685 364355702 /nfs/dbraw/zinc/35/57/02/364355702.db2.gz GTRIELASFHUCDR-SFGNSQDASA-N 0 0 210.277 0.522 10 0 BCAERN CCCCN(CC(N)=O)C(=O)[C@H](C)COC ZINC000103379437 541357372 /nfs/dbraw/zinc/35/73/72/541357372.db2.gz GAKWGSCZSMIPDF-SECBINFHSA-N 0 0 230.308 0.383 10 0 BCAERN O=C(c1ccc(F)cc1)[C@H]1COCCN1 ZINC000214950129 364474040 /nfs/dbraw/zinc/47/40/40/364474040.db2.gz PDIJTAHTCCTJKY-SNVBAGLBSA-N 0 0 209.220 0.997 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000630762468 364541232 /nfs/dbraw/zinc/54/12/32/364541232.db2.gz BEONXOUPMBZEQZ-MXWKQRLJSA-N 0 0 242.319 0.321 10 0 BCAERN O=S(=O)(c1cn[nH]c1)N1CCSCC1 ZINC000037744649 364574141 /nfs/dbraw/zinc/57/41/41/364574141.db2.gz WLEAWGZGZVFDNR-UHFFFAOYSA-N 0 0 233.318 0.147 10 0 BCAERN COC[C@@H](C)Nc1ccc(C(=O)N(C)C)nn1 ZINC000095009039 541387546 /nfs/dbraw/zinc/38/75/46/541387546.db2.gz AWTFLEIKUGTITJ-MRVPVSSYSA-N 0 0 238.291 0.625 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cscn1 ZINC000260925170 541401427 /nfs/dbraw/zinc/40/14/27/541401427.db2.gz GLQSDWQIVHZBQA-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN [NH3+]CCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000037796943 181377632 /nfs/dbraw/zinc/37/76/32/181377632.db2.gz QMODQSKSCJIRQG-VHSXEESVSA-N 0 0 242.319 0.733 10 0 BCAERN O=Cc1csc(CN2CCOCC2)n1 ZINC000082688082 541431900 /nfs/dbraw/zinc/43/19/00/541431900.db2.gz BWJGZRSLWSRSJQ-UHFFFAOYSA-N 0 0 212.274 0.788 10 0 BCAERN C[C@@H]1C[C@H]([C@H]2CNC(=O)C[C@H]2C(=O)[O-])CC[NH2+]1 ZINC000675053952 541433108 /nfs/dbraw/zinc/43/31/08/541433108.db2.gz BKZXFCNKZMOBAG-ZYUZMQFOSA-N 0 0 240.303 0.211 10 0 BCAERN CNS(=O)(=O)[C@H](C)C[C@@H]1CCOC1 ZINC000669376276 541436345 /nfs/dbraw/zinc/43/63/45/541436345.db2.gz MEHPBDUCBMOZIE-SFYZADRCSA-N 0 0 207.295 0.351 10 0 BCAERN CCOC(=O)[C@H]1O[C@@]12CCCS(=O)(=O)CC2 ZINC000669383996 541437897 /nfs/dbraw/zinc/43/78/97/541437897.db2.gz MGVPUCVXPXARID-PSASIEDQSA-N 0 0 248.300 0.286 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]1(C)[C@@H]1CCCO1 ZINC000379546270 541448972 /nfs/dbraw/zinc/44/89/72/541448972.db2.gz WZPGJHJFWZPWCV-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN [NH3+]CCCc1nc(C(=O)[O-])c2ccccn21 ZINC000075845740 181387610 /nfs/dbraw/zinc/38/76/10/181387610.db2.gz GGZCNRDHACBXOY-UHFFFAOYSA-N 0 0 219.244 0.924 10 0 BCAERN [NH3+]CCNc1cc(C(=O)[O-])cc(Cl)n1 ZINC000042420393 181396768 /nfs/dbraw/zinc/39/67/68/181396768.db2.gz YRFOEVOUEVMJMW-UHFFFAOYSA-N 0 0 215.640 0.804 10 0 BCAERN COC[C@@H](C)C(=O)NCCCC(=O)OC ZINC000171523161 365209924 /nfs/dbraw/zinc/20/99/24/365209924.db2.gz SIWXSRAGDGMQIW-MRVPVSSYSA-N 0 0 217.265 0.338 10 0 BCAERN Cc1nc(C(=O)N2C[C@H](F)C[C@@H]2CO)c[nH]1 ZINC000444582762 193050454 /nfs/dbraw/zinc/05/04/54/193050454.db2.gz ZUTIDPXKMVUJLU-HTQZYQBOSA-N 0 0 227.239 0.263 10 0 BCAERN CCn1ccnc1Cn1nc(C)sc1=O ZINC000192463718 365388964 /nfs/dbraw/zinc/38/89/64/365388964.db2.gz XICMVGIPUXXEEV-UHFFFAOYSA-N 0 0 224.289 0.878 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CC[C@@H](C)O2)[nH]c(=O)n1 ZINC000182687469 366932369 /nfs/dbraw/zinc/93/23/69/366932369.db2.gz ALAJGYBHXUPIEP-HTQZYQBOSA-N 0 0 237.259 0.584 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)C[C@H]2CO)s1 ZINC000675064003 541465987 /nfs/dbraw/zinc/46/59/87/541465987.db2.gz FCTLIGMOZLKFPP-JGVFFNPUSA-N 0 0 227.285 0.493 10 0 BCAERN CN(c1ccc(C=O)s1)[C@H]1COC[C@@H]1O ZINC000675064840 541466825 /nfs/dbraw/zinc/46/68/25/541466825.db2.gz VBQYTWWRGHBIRQ-IUCAKERBSA-N 0 0 227.285 0.757 10 0 BCAERN NS(=O)(=O)C[C@H]1CCC2(CCCC2)O1 ZINC000229344570 541495882 /nfs/dbraw/zinc/49/58/82/541495882.db2.gz GZPLINXGJQXHCS-MRVPVSSYSA-N 0 0 219.306 0.767 10 0 BCAERN CC(C)[C@H]1CCNc2c(C(N)=O)cnn21 ZINC000232742082 541506632 /nfs/dbraw/zinc/50/66/32/541506632.db2.gz OULOAZDZQXMFLB-MRVPVSSYSA-N 0 0 208.265 0.995 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(N)nn2[C@H]1C ZINC000233990839 541510986 /nfs/dbraw/zinc/51/09/86/541510986.db2.gz YWEUCEXQOKIRLH-NTSWFWBYSA-N 0 0 225.252 0.026 10 0 BCAERN CC[C@@H]1C[C@H](CC)Nc2nc(C(N)=O)nn21 ZINC000234080637 541511016 /nfs/dbraw/zinc/51/10/16/541511016.db2.gz SQYJMWWSFHLIRT-NKWVEPMBSA-N 0 0 223.280 0.922 10 0 BCAERN CCOC(=O)[C@H]1CNc2cc(C)nn2C1 ZINC000233691995 541508581 /nfs/dbraw/zinc/50/85/81/541508581.db2.gz NMSXCQSLVTWXTO-QMMMGPOBSA-N 0 0 209.249 0.796 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1nccs1 ZINC000184005359 367060170 /nfs/dbraw/zinc/06/01/70/367060170.db2.gz QKLHVUKJFDSDIR-SFYZADRCSA-N 0 0 214.290 0.071 10 0 BCAERN CCOCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000194165315 367259760 /nfs/dbraw/zinc/25/97/60/367259760.db2.gz OQVDPKJKEUESLR-NXEZZACHSA-N 0 0 223.272 0.974 10 0 BCAERN COC(=O)CN(C)C[C@@H](O)COC(C)(C)C ZINC000194896110 367324592 /nfs/dbraw/zinc/32/45/92/367324592.db2.gz RKACKZNQBUBKFB-SECBINFHSA-N 0 0 233.308 0.267 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2snnc2C)C1 ZINC000381601462 367436409 /nfs/dbraw/zinc/43/64/09/367436409.db2.gz HHANRSTYYLNJEW-IUCAKERBSA-N 0 0 243.332 0.428 10 0 BCAERN CCN(CC)C(=O)N1CC(CC(N)=O)C1 ZINC000382408154 367515948 /nfs/dbraw/zinc/51/59/48/367515948.db2.gz YCXOUUXWRUXHMH-UHFFFAOYSA-N 0 0 213.281 0.255 10 0 BCAERN CCc1nc(=N[C@@H](CC[NH3+])C(F)F)s[n-]1 ZINC000383425348 367620892 /nfs/dbraw/zinc/62/08/92/367620892.db2.gz BMKGVAFMBAGUBF-YFKPBYRVSA-N 0 0 236.291 0.917 10 0 BCAERN CCOC(=O)CCC(=O)N1CCC[C@@H](O)[C@H]1C ZINC000384975815 367768441 /nfs/dbraw/zinc/76/84/41/367768441.db2.gz YNHIUJIYWBDWTE-NXEZZACHSA-N 0 0 243.303 0.702 10 0 BCAERN CCn1ncnc1CN1C[C@H](O)CC[C@H]1C ZINC000399201555 367903948 /nfs/dbraw/zinc/90/39/48/367903948.db2.gz CIYXDJGRDWNKPV-NXEZZACHSA-N 0 0 224.308 0.643 10 0 BCAERN C[C@@H]1OCC[C@@H]1[N@H+](C)[C@H]1CC[C@H]1C(=O)[O-] ZINC000252744829 367905953 /nfs/dbraw/zinc/90/59/53/367905953.db2.gz OIQQGVKUZFTVIW-JXUBOQSCSA-N 0 0 213.277 0.959 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)[C@H](C)O ZINC000386896807 368032864 /nfs/dbraw/zinc/03/28/64/368032864.db2.gz AXBWPOARKLDBOW-AATLWQCWSA-N 0 0 215.293 0.687 10 0 BCAERN C[C@H](CCO)N1C[C@H](C)CS1(=O)=O ZINC000252808654 368159040 /nfs/dbraw/zinc/15/90/40/368159040.db2.gz KHWLPXHARWSNME-JGVFFNPUSA-N 0 0 207.295 0.039 10 0 BCAERN C=CC(=O)N1CCC[C@@H](NC(=O)OCC)C1 ZINC000037833385 368232179 /nfs/dbraw/zinc/23/21/79/368232179.db2.gz PILMZKMVNWYKJF-SECBINFHSA-N 0 0 226.276 0.910 10 0 BCAERN Cc1nccc(C(=O)N[C@H]2CCC[C@@H](O)C2)n1 ZINC000615694557 368208606 /nfs/dbraw/zinc/20/86/06/368208606.db2.gz JUAHQTFOBBTWDN-VHSXEESVSA-N 0 0 235.287 0.818 10 0 BCAERN CC1(C(F)(F)F)OC(=O)C(F)C(=O)O1 ZINC000224080641 368366709 /nfs/dbraw/zinc/36/67/09/368366709.db2.gz VCYFFUQTWAJOJY-UHFFFAOYSA-N 0 0 216.086 0.703 10 0 BCAERN COC(=O)[C@@H]1CNN[C@@H]1c1ccc(F)cc1 ZINC000071602540 368335069 /nfs/dbraw/zinc/33/50/69/368335069.db2.gz DRYLWACQSPQRJY-NXEZZACHSA-N 0 0 224.235 0.764 10 0 BCAERN CCCCCC[NH2+][C@@H](CCC(N)=O)C(=O)[O-] ZINC000059731871 368335147 /nfs/dbraw/zinc/33/51/47/368335147.db2.gz CISIRKZBYLOURK-VIFPVBQESA-N 0 0 230.308 0.875 10 0 BCAERN COC(=O)[C@@H]1CCc2cc(-n3cnnn3)ncc21 ZINC000146385928 368349566 /nfs/dbraw/zinc/34/95/66/368349566.db2.gz ZGSDOLPHCIEKRK-MRVPVSSYSA-N 0 0 245.242 0.260 10 0 BCAERN O=C(O[C@H]1COC[C@@H]1O)c1ccccc1 ZINC000222102173 368363313 /nfs/dbraw/zinc/36/33/13/368363313.db2.gz HGIVPGDXVWOZTO-UWVGGRQHSA-N 0 0 208.213 0.603 10 0 BCAERN CCNc1nc([S@@](C)=O)nc(N)c1Cl ZINC000223974908 368366216 /nfs/dbraw/zinc/36/62/16/368366216.db2.gz ZHJSKBJZQCEOJL-CQSZACIVSA-N 0 0 234.712 0.881 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@](C)(O)C1 ZINC000253069239 368443923 /nfs/dbraw/zinc/44/39/23/368443923.db2.gz LLTATHSWKBZBND-WPRPVWTQSA-N 0 0 201.266 0.696 10 0 BCAERN C/C(=C/C(=O)[O-])C[N@@H+]1CCC[C@](C)(O)C1 ZINC000253078798 368472546 /nfs/dbraw/zinc/47/25/46/368472546.db2.gz UAULUCYXJDPGQU-WDDYJBPVSA-N 0 0 213.277 0.864 10 0 BCAERN CC1(C(=O)N[C@@H]2CCCNC2=O)CCCC1 ZINC000068422835 368725579 /nfs/dbraw/zinc/72/55/79/368725579.db2.gz WDTDAXJXNDBSKY-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110352923 368748201 /nfs/dbraw/zinc/74/82/01/368748201.db2.gz ZPAFWQGMGAKVPF-IONNQARKSA-N 0 0 210.277 0.379 10 0 BCAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H]1C[C@@H]1c1ccccc1 ZINC000085817758 368870614 /nfs/dbraw/zinc/87/06/14/368870614.db2.gz GVEQUKDNHONRRU-GMTAPVOTSA-N 0 0 248.282 0.461 10 0 BCAERN Cn1nc(C(=N)NO)cc1C(F)(F)F ZINC000112957648 368881413 /nfs/dbraw/zinc/88/14/13/368881413.db2.gz NXKRFRBJRITZSR-UHFFFAOYSA-N 0 0 208.143 0.743 10 0 BCAERN COC(=O)c1ccc2c[n+]([O-])ccc2n1 ZINC000113583277 368897115 /nfs/dbraw/zinc/89/71/15/368897115.db2.gz QYHJGTHZRSADIS-UHFFFAOYSA-N 0 0 204.185 0.655 10 0 BCAERN CNC(=O)c1c(C)nc(OC)cc1OC ZINC000113633795 368899385 /nfs/dbraw/zinc/89/93/85/368899385.db2.gz IWZOCFGSXVEJOZ-UHFFFAOYSA-N 0 0 210.233 0.767 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000387586287 368973119 /nfs/dbraw/zinc/97/31/19/368973119.db2.gz RNGLUIQPACGZHD-ILWJIGKKSA-N 0 0 222.288 0.379 10 0 BCAERN CN1C[C@@H](CNC(=O)c2cccc(O)c2)CC1=O ZINC000619010821 368935217 /nfs/dbraw/zinc/93/52/17/368935217.db2.gz KBAHNHAHRCFIHC-SECBINFHSA-N 0 0 248.282 0.600 10 0 BCAERN Cc1ccc(NCCNS(C)(=O)=O)cc1O ZINC000138766366 369011307 /nfs/dbraw/zinc/01/13/07/369011307.db2.gz MLQKWJAVASMXOD-UHFFFAOYSA-N 0 0 244.316 0.662 10 0 BCAERN CC[C@]1(c2ccccc2)C[C@H](O)C(=O)NC1=O ZINC000005924014 369031191 /nfs/dbraw/zinc/03/11/91/369031191.db2.gz JEBSNHRSQQNHBS-GXFFZTMASA-N 0 0 233.267 0.742 10 0 BCAERN C[C@H](O)CNc1nc(N)cc(Br)n1 ZINC000161456842 369095166 /nfs/dbraw/zinc/09/51/66/369095166.db2.gz JJDXYEVTLKYFKY-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN O[C@H]1C=CO[C@@H](COCc2ccccc2)[C@H]1O ZINC000106381820 369110318 /nfs/dbraw/zinc/11/03/18/369110318.db2.gz RHDGBCAJRWMYHR-AVGNSLFASA-N 0 0 236.267 0.838 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)Nc2ccc(=O)[nH]c21 ZINC000108340322 369389048 /nfs/dbraw/zinc/38/90/48/369389048.db2.gz MJJIDTFTQXDCGV-ZETCQYMHSA-N 0 0 222.200 0.386 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2ccc[nH]c1-2 ZINC000108340294 369389267 /nfs/dbraw/zinc/38/92/67/369389267.db2.gz DDYJWOQQTRFVLC-SSDOTTSWSA-N 0 0 206.201 0.680 10 0 BCAERN CCOC(=O)[C@H]1C(=O)Nc2ccc(=O)[nH]c21 ZINC000108340326 369389529 /nfs/dbraw/zinc/38/95/29/369389529.db2.gz MJJIDTFTQXDCGV-SSDOTTSWSA-N 0 0 222.200 0.386 10 0 BCAERN COc1nc(-c2cnn(C)c2)ncc1N ZINC000203797909 369485524 /nfs/dbraw/zinc/48/55/24/369485524.db2.gz CBRQGTVXIWAAND-UHFFFAOYSA-N 0 0 205.221 0.468 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCN2C(=O)CC[C@@H]2C1 ZINC000250630024 369564327 /nfs/dbraw/zinc/56/43/27/369564327.db2.gz CSTVEEPBJDJXPP-WRWGMCAJSA-N 0 0 248.326 0.866 10 0 BCAERN CC(NC(=O)[C@@H]1CNC(=O)C1)(C1CC1)C1CC1 ZINC000620027187 369673418 /nfs/dbraw/zinc/67/34/18/369673418.db2.gz BFGYFRWGYJNAFZ-QMMMGPOBSA-N 0 0 236.315 0.817 10 0 BCAERN O=C(NC1CC(CO)C1)c1cccc(O)c1 ZINC000620890169 370045333 /nfs/dbraw/zinc/04/53/33/370045333.db2.gz BBPSACZTXIJQNY-UHFFFAOYSA-N 0 0 221.256 0.893 10 0 BCAERN O=C(C[C@H]1CCCO1)NC1CC(CO)C1 ZINC000620880654 370035429 /nfs/dbraw/zinc/03/54/29/370035429.db2.gz WFRUUARFFLDIIZ-UDNWOFFPSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccsn1 ZINC000620881619 370036216 /nfs/dbraw/zinc/03/62/16/370036216.db2.gz PLCYFPIVMJRTGJ-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN COC(C)(C)CC(=O)NC1CC(CO)C1 ZINC000620881946 370037626 /nfs/dbraw/zinc/03/76/26/370037626.db2.gz ZAPVCGUVDXDGDG-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cnccc1C(=O)NC1CC(CO)C1 ZINC000620881990 370037763 /nfs/dbraw/zinc/03/77/63/370037763.db2.gz XVZLCFLZTNSUEG-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN O=C(NC1CC(CO)C1)c1cncc(F)c1 ZINC000620883056 370039676 /nfs/dbraw/zinc/03/96/76/370039676.db2.gz JIZIXSHTRPIYLX-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN Cc1cncc(C(=O)NC2CC(CO)C2)c1 ZINC000620884067 370041804 /nfs/dbraw/zinc/04/18/04/370041804.db2.gz WREPVBPQDLXOFO-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN O=C(NC1CC(CO)C1)c1n[nH]c2c1CCCC2 ZINC000620886839 370042762 /nfs/dbraw/zinc/04/27/62/370042762.db2.gz JXFHXVSKIJMEMT-UHFFFAOYSA-N 0 0 249.314 0.789 10 0 BCAERN C[C@H]1CCC[N@@H+]1C[C@@]1(C(=O)[O-])CCOC1 ZINC000225306529 370117127 /nfs/dbraw/zinc/11/71/27/370117127.db2.gz OLPCUJJVLLEDAA-ONGXEEELSA-N 0 0 213.277 0.962 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CNC(=O)Cc1ccccc1 ZINC000075527245 370142172 /nfs/dbraw/zinc/14/21/72/370142172.db2.gz XFSBBZXLLLURQC-JQWIXIFHSA-N 0 0 246.310 0.870 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCNC(=O)C(C)(C)C ZINC000075981057 370196295 /nfs/dbraw/zinc/19/62/95/370196295.db2.gz ABKXEKAPINPGRE-IUCAKERBSA-N 0 0 241.335 0.856 10 0 BCAERN CC(C)C(=O)NCCNC(=O)N[C@H]1C[C@@H]1C ZINC000075981892 370197684 /nfs/dbraw/zinc/19/76/84/370197684.db2.gz PGMYSGGIQSQHRP-IUCAKERBSA-N 0 0 227.308 0.466 10 0 BCAERN CCOC(=O)[C@@]1(Cl)CCCNC1=O ZINC000113224569 370393425 /nfs/dbraw/zinc/39/34/25/370393425.db2.gz NOXJSLWFZVKDQE-MRVPVSSYSA-N 0 0 205.641 0.437 10 0 BCAERN CC1(C)CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000112633177 370337646 /nfs/dbraw/zinc/33/76/46/370337646.db2.gz URLPKLXDPYJHCF-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN O=C(NCC[C@H]1CC1(F)F)[C@H]1COCCN1 ZINC000621674035 370427213 /nfs/dbraw/zinc/42/72/13/370427213.db2.gz MAHRDMHTRFJGEH-JGVFFNPUSA-N 0 0 234.246 0.136 10 0 BCAERN CN1CCN(C(=O)c2cnc(Cl)cn2)CC1 ZINC000113804286 370483293 /nfs/dbraw/zinc/48/32/93/370483293.db2.gz UBGPDKOWXPCEFR-UHFFFAOYSA-N 0 0 240.694 0.518 10 0 BCAERN Cc1cc(CN2CC[C@H]3OCC[NH2+][C@H]3C2)ccn1 ZINC000621776064 370524076 /nfs/dbraw/zinc/52/40/76/370524076.db2.gz BAULMBQDEOAQCW-UONOGXRCSA-N 0 0 247.342 0.953 10 0 BCAERN Cc1cc(CN2CC[C@H]3OCC[NH2+][C@@H]3C2)ccn1 ZINC000621776065 370524489 /nfs/dbraw/zinc/52/44/89/370524489.db2.gz BAULMBQDEOAQCW-ZIAGYGMSSA-N 0 0 247.342 0.953 10 0 BCAERN COc1cc(CS(C)(=O)=O)ccc1N ZINC000118295657 371008677 /nfs/dbraw/zinc/00/86/77/371008677.db2.gz PZLCXJUWHJKMLK-UHFFFAOYSA-N 0 0 215.274 0.822 10 0 BCAERN CCCCN(CC)C(=O)[C@H]1CNC(=O)C1 ZINC000110348973 168795382 /nfs/dbraw/zinc/79/53/82/168795382.db2.gz XROFGNMNTDUHQR-SECBINFHSA-N 0 0 212.293 0.771 10 0 BCAERN CCn1cnnc1[C@H]1CN(CC)CCO1 ZINC000328624874 371132399 /nfs/dbraw/zinc/13/23/99/371132399.db2.gz CSBDDEHLXZRJOF-SECBINFHSA-N 0 0 210.281 0.691 10 0 BCAERN NS(=O)(=O)Cc1cccc2nccnc12 ZINC000129025736 181524752 /nfs/dbraw/zinc/52/47/52/181524752.db2.gz UZMPGJOANOPNPX-UHFFFAOYSA-N 0 0 223.257 0.418 10 0 BCAERN NS(=O)(=O)[C@@H]1C(F)=CN=C[C@H]1OC1CC1 ZINC000095734431 181528345 /nfs/dbraw/zinc/52/83/45/181528345.db2.gz NNVCBVNFAQODBM-HTQZYQBOSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)Oc1ccc2c(c1)C(=O)CCC2 ZINC000013544168 181529208 /nfs/dbraw/zinc/52/92/08/181529208.db2.gz XCSVRPSEKPDGKI-UHFFFAOYSA-N 0 0 241.268 0.788 10 0 BCAERN NS(=O)(=O)c1cc2c(oc1=O)CCCC2 ZINC000068593622 181530829 /nfs/dbraw/zinc/53/08/29/181530829.db2.gz IITYFCFSRKUYDF-UHFFFAOYSA-N 0 0 229.257 0.166 10 0 BCAERN NS(=O)(=O)c1ccc(NC2CC2)cc1 ZINC000035348741 181531421 /nfs/dbraw/zinc/53/14/21/181531421.db2.gz VNXBZSWHKJITRV-UHFFFAOYSA-N 0 0 212.274 0.908 10 0 BCAERN NS(=O)(=O)c1ccccc1NC1CC1 ZINC000035353354 181531452 /nfs/dbraw/zinc/53/14/52/181531452.db2.gz RUGWGTWMZZETEW-UHFFFAOYSA-N 0 0 212.274 0.908 10 0 BCAERN [NH3+][C@@H](Cc1cc2cc(O)ccc2[nH]1)C(=O)[O-] ZINC000082365798 181554218 /nfs/dbraw/zinc/55/42/18/181554218.db2.gz MTBXENCFNQMOTM-VIFPVBQESA-N 0 0 220.228 0.828 10 0 BCAERN [NH3+][C@@H](Cc1cnn(-c2ccccc2)c1)C(=O)[O-] ZINC000019440332 181557819 /nfs/dbraw/zinc/55/78/19/181557819.db2.gz PXQSDMYGWNLOFO-NSHDSACASA-N 0 0 231.255 0.827 10 0 BCAERN [NH3+][C@@H](Cc1nc2c(s1)CCC2)C(=O)[O-] ZINC000083347017 181560181 /nfs/dbraw/zinc/56/01/81/181560181.db2.gz ISYUCNONPMTEPM-YFKPBYRVSA-N 0 0 212.274 0.586 10 0 BCAERN [NH3+][C@H]1CCN(Cc2ccoc2C(=O)[O-])C1 ZINC000050241994 181651465 /nfs/dbraw/zinc/65/14/65/181651465.db2.gz USMZZLOBSHTWMI-QMMMGPOBSA-N 0 0 210.233 0.511 10 0 BCAERN Nc1c(Cl)cccc1C(=O)NCCO ZINC000082697315 181668065 /nfs/dbraw/zinc/66/80/65/181668065.db2.gz MGOLVKIESFDPCJ-UHFFFAOYSA-N 0 0 214.652 0.644 10 0 BCAERN Nc1c[nH]c(C(=O)Nc2ncccn2)c1 ZINC000036862152 181673797 /nfs/dbraw/zinc/67/37/97/181673797.db2.gz KNCABTWGKKDKJZ-UHFFFAOYSA-N 0 0 203.205 0.639 10 0 BCAERN Nc1c[nH]c(C(=O)NCCn2cccn2)c1 ZINC000042538517 181673850 /nfs/dbraw/zinc/67/38/50/181673850.db2.gz HYVLQCFAYSNCDR-UHFFFAOYSA-N 0 0 219.248 0.223 10 0 BCAERN Nc1cc(OC2CC2)cc(S(N)(=O)=O)c1 ZINC000095737449 181690416 /nfs/dbraw/zinc/69/04/16/181690416.db2.gz ALLIGBDQRLCNPR-UHFFFAOYSA-N 0 0 228.273 0.457 10 0 BCAERN Nc1cc(N)cc(C(=O)N2CC[C@H](O)C2)c1 ZINC000061707246 181687986 /nfs/dbraw/zinc/68/79/86/181687986.db2.gz XTIKGODEJMKUDL-JTQLQIEISA-N 0 0 221.260 0.058 10 0 BCAERN Nc1cc(N)cc(C(=O)Nc2cn[nH]c2)c1 ZINC000040303863 181688212 /nfs/dbraw/zinc/68/82/12/181688212.db2.gz RGPADSFWFMSRMF-UHFFFAOYSA-N 0 0 217.232 0.826 10 0 BCAERN Nc1cc(N)n([C@H]2CCCCC[C@H]2O)n1 ZINC000054600726 181689251 /nfs/dbraw/zinc/68/92/51/181689251.db2.gz DDOMJHLKRXXWOF-JGVFFNPUSA-N 0 0 210.281 0.914 10 0 BCAERN Nc1ccc(=O)n(CCCn2ccc(=O)cc2)c1 ZINC000061627634 181698664 /nfs/dbraw/zinc/69/86/64/181698664.db2.gz FJMQOUGILBNJJP-UHFFFAOYSA-N 0 0 245.282 0.683 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H](O)C2CC2)c(F)c1 ZINC000071277196 181700762 /nfs/dbraw/zinc/70/07/62/181700762.db2.gz OUTLUMZAXJNFBF-LLVKDONJSA-N 0 0 238.262 0.909 10 0 BCAERN Nc1ccc(C(=O)NCc2ccco2)nn1 ZINC000050697246 181700963 /nfs/dbraw/zinc/70/09/63/181700963.db2.gz RDEAFFQDSKWNMC-UHFFFAOYSA-N 0 0 218.216 0.582 10 0 BCAERN Nc1ccccc1OCCn1ccc(=O)[nH]c1=O ZINC000036671630 181757524 /nfs/dbraw/zinc/75/75/24/181757524.db2.gz OSMVPPGIAUPSMU-UHFFFAOYSA-N 0 0 247.254 0.198 10 0 BCAERN Nc1ccn(CC(=O)NC[C@H]2CC=CCC2)n1 ZINC000050468674 181760581 /nfs/dbraw/zinc/76/05/81/181760581.db2.gz ATJJTQYWRPZSJS-JTQLQIEISA-N 0 0 234.303 0.938 10 0 BCAERN Nc1ccn([C@H]2C=C(F)[C@H](CO)C2)c(=O)n1 ZINC000040587689 181761008 /nfs/dbraw/zinc/76/10/08/181761008.db2.gz IJXHUDTZNAQKGB-NKWVEPMBSA-N 0 0 225.223 0.232 10 0 BCAERN Cn1ccnc1Sc1nccc(N)n1 ZINC000161752431 371560073 /nfs/dbraw/zinc/56/00/73/371560073.db2.gz CONGSYCGYZTJBN-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN OC1(C(F)(F)Br)CNC1 ZINC000225654677 371563333 /nfs/dbraw/zinc/56/33/33/371563333.db2.gz PKBVPFMZSPIUAU-UHFFFAOYSA-N 0 0 201.998 0.308 10 0 BCAERN CSc1nnc(-c2ccncc2)n1N ZINC000028047863 371566153 /nfs/dbraw/zinc/56/61/53/371566153.db2.gz TXPLTTADAQGABS-UHFFFAOYSA-N 0 0 207.262 0.776 10 0 BCAERN C[C@H]1CN(C2(CC(=O)[O-])C[NH2+]C2)C[C@@H]1C ZINC000225744967 371572761 /nfs/dbraw/zinc/57/27/61/371572761.db2.gz VVEXVGZGSDEFTA-IUCAKERBSA-N 0 0 212.293 0.391 10 0 BCAERN C[C@H]1CN(C2(CC(=O)[O-])C[NH2+]C2)CCS1 ZINC000225751162 371572775 /nfs/dbraw/zinc/57/27/75/371572775.db2.gz QHPHPVVDMDUKEJ-QMMMGPOBSA-N 0 0 230.333 0.240 10 0 BCAERN C[C@@H]1CCCCC[C@H]1NS(N)(=O)=O ZINC000161869642 371574075 /nfs/dbraw/zinc/57/40/75/371574075.db2.gz DDWUXMCQIUFVFE-HTQZYQBOSA-N 0 0 206.311 0.748 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])[C@@H](C)C1 ZINC000225760197 371574859 /nfs/dbraw/zinc/57/48/59/371574859.db2.gz GCIBTJLPZXHGAQ-HRDYMLBCSA-N 0 0 200.282 0.519 10 0 BCAERN C[C@H]1CN(CC2(O)CCC2)S(=O)(=O)C1 ZINC000131301378 371583412 /nfs/dbraw/zinc/58/34/12/371583412.db2.gz WAULCMPHRGVXBJ-QMMMGPOBSA-N 0 0 219.306 0.183 10 0 BCAERN Nc1nc(C(=O)N2CCC(CO)CC2)cs1 ZINC000055185327 181778436 /nfs/dbraw/zinc/77/84/36/181778436.db2.gz QAPWGZMEOSDTRU-UHFFFAOYSA-N 0 0 241.316 0.570 10 0 BCAERN Nc1nc(=O)n([C@@H]2CC[C@H](CO)O2)cc1Cl ZINC000006524250 181779198 /nfs/dbraw/zinc/77/91/98/181779198.db2.gz SWZJKMLDTHNVKM-VDTYLAMSSA-N 0 0 245.666 0.149 10 0 BCAERN C[C@@H]1CN(c2nncs2)C[C@@H](CO)O1 ZINC000230004999 371632952 /nfs/dbraw/zinc/63/29/52/371632952.db2.gz FITKPNKDDTYXTP-RQJHMYQMSA-N 0 0 215.278 0.124 10 0 BCAERN CN1CC[C@H]([N@@H+]2CCC[C@@H](C(=O)[O-])C2)C1 ZINC000226398222 371659994 /nfs/dbraw/zinc/65/99/94/371659994.db2.gz FXSVVDYKTDXGCC-ZJUUUORDSA-N 0 0 212.293 0.487 10 0 BCAERN CC(C)NC(=O)[C@H](C)N1CN=NC1=S ZINC000162594335 371724205 /nfs/dbraw/zinc/72/42/05/371724205.db2.gz GHFBOMZYOSRYQN-LURJTMIESA-N 0 0 214.294 0.652 10 0 BCAERN CCC[C@H]([NH2+]CCC(=O)OC)C(=O)[O-] ZINC000216250058 371726175 /nfs/dbraw/zinc/72/61/75/371726175.db2.gz QQVXJXXHSGDVRR-ZETCQYMHSA-N 0 0 203.238 0.392 10 0 BCAERN C[C@@H](Nc1ncc(N)s1)C(=O)N(C)C ZINC000226734080 371732643 /nfs/dbraw/zinc/73/26/43/371732643.db2.gz WICDQUNWMLDQBP-RXMQYKEDSA-N 0 0 214.294 0.614 10 0 BCAERN Nc1cnc(N[C@H]2CCCNC2=O)s1 ZINC000226739583 371734072 /nfs/dbraw/zinc/73/40/72/371734072.db2.gz ZYYQJSFCRZRHCU-YFKPBYRVSA-N 0 0 212.278 0.416 10 0 BCAERN Cc1nsc(NC(=O)CC(N)=S)n1 ZINC000131819286 371685309 /nfs/dbraw/zinc/68/53/09/371685309.db2.gz DBMLRGGCPDWNOH-UHFFFAOYSA-N 0 0 216.291 0.461 10 0 BCAERN Nc1csc([C@H]2CCS(=O)(=O)C2)n1 ZINC000131847453 371696973 /nfs/dbraw/zinc/69/69/73/371696973.db2.gz WEUIURVAAHPTTK-YFKPBYRVSA-N 0 0 218.303 0.627 10 0 BCAERN Nc1csc([C@H]2CN3CCN2CC3)n1 ZINC000131848526 371697281 /nfs/dbraw/zinc/69/72/81/371697281.db2.gz GPFSGYBCRWMOIG-SSDOTTSWSA-N 0 0 210.306 0.398 10 0 BCAERN Nc1ncn(CC(=O)NCc2cccs2)n1 ZINC000038038656 181806086 /nfs/dbraw/zinc/80/60/86/181806086.db2.gz NVXOZDGHDRKBKD-UHFFFAOYSA-N 0 0 237.288 0.238 10 0 BCAERN C[C@H](O)C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226865577 371754547 /nfs/dbraw/zinc/75/45/47/371754547.db2.gz JKVQSBZTRGXYFF-WPRPVWTQSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@@H]1CC[NH2+][C@H]1C(=O)[N-]OC(C)(C)C ZINC000226969105 371761958 /nfs/dbraw/zinc/76/19/58/371761958.db2.gz ICALNHNSLYJBLB-HTQZYQBOSA-N 0 0 200.282 0.831 10 0 BCAERN CNC(=S)N(C)[C@@H]1CC[C@H](C)OC1 ZINC000401407638 371773493 /nfs/dbraw/zinc/77/34/93/371773493.db2.gz HWIAZWGCJFBEIQ-JGVFFNPUSA-N 0 0 202.323 0.990 10 0 BCAERN CNC(=S)N(C)[C@H]1CC[C@H](C)OC1 ZINC000401407642 371773673 /nfs/dbraw/zinc/77/36/73/371773673.db2.gz HWIAZWGCJFBEIQ-YUMQZZPRSA-N 0 0 202.323 0.990 10 0 BCAERN Nc1nonc1C(=O)NCCc1ccco1 ZINC000049834377 181816994 /nfs/dbraw/zinc/81/69/94/181816994.db2.gz KWQCHPUZTMJAGB-UHFFFAOYSA-N 0 0 222.204 0.217 10 0 BCAERN Nc1ncnc2c1ncn2[C@H]1C=C[C@H](O)C1 ZINC000012405771 181810948 /nfs/dbraw/zinc/81/09/48/181810948.db2.gz LBGHDVYWPMQKBS-BQBZGAKWSA-N 0 0 217.232 0.270 10 0 BCAERN Nc1ncnn1C(=S)NCc1ccccc1 ZINC000016955823 181811135 /nfs/dbraw/zinc/81/11/35/181811135.db2.gz HQDIXAWPWXLCCZ-UHFFFAOYSA-N 0 0 233.300 0.783 10 0 BCAERN CC(C)[C@@H]1CNCC[C@H](C)S1(=O)=O ZINC000132402847 371810655 /nfs/dbraw/zinc/81/06/55/371810655.db2.gz DHRVPXVVEPLKIB-IUCAKERBSA-N 0 0 205.323 0.808 10 0 BCAERN CC(C)(Br)C(=O)N1CC(O)C1 ZINC000227258300 371817283 /nfs/dbraw/zinc/81/72/83/371817283.db2.gz YFURMZOWEWCFEX-UHFFFAOYSA-N 0 0 222.082 0.363 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(OC)c(F)c1 ZINC000057517582 371857252 /nfs/dbraw/zinc/85/72/52/371857252.db2.gz KQSHLZHJLJYGLD-SECBINFHSA-N 0 0 227.235 0.877 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(OC)ccc1OC ZINC000057529677 371859719 /nfs/dbraw/zinc/85/97/19/371859719.db2.gz KOIFRVSSBDUYGA-SNVBAGLBSA-N 0 0 239.271 0.747 10 0 BCAERN NC(=O)[C@H]1CCN(c2ccnc(Cl)n2)C1 ZINC000230147215 371861158 /nfs/dbraw/zinc/86/11/58/371861158.db2.gz HCVPSBRRGTWORR-LURJTMIESA-N 0 0 226.667 0.442 10 0 BCAERN C[C@H]1SCCN(S(=O)(=O)CCO)[C@H]1C ZINC000132590706 371868587 /nfs/dbraw/zinc/86/85/87/371868587.db2.gz LNVBLBLMWQPCRR-JGVFFNPUSA-N 0 0 239.362 0.134 10 0 BCAERN C[C@@H]1[C@H](C)SCCN1S(=O)(=O)CCO ZINC000132590097 371868616 /nfs/dbraw/zinc/86/86/16/371868616.db2.gz LNVBLBLMWQPCRR-SFYZADRCSA-N 0 0 239.362 0.134 10 0 BCAERN O=C1C[S@](=O)c2ncc(Cl)cc2N1 ZINC000162864588 371871271 /nfs/dbraw/zinc/87/12/71/371871271.db2.gz SXADGQJXRFJMLR-CYBMUJFWSA-N 0 0 216.649 0.795 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000227481017 371873340 /nfs/dbraw/zinc/87/33/40/371873340.db2.gz FREDSLIEXZZCTB-QXEWZRGKSA-N 0 0 215.293 0.942 10 0 BCAERN Nc1snnc1CSc1nc[nH]n1 ZINC000050833914 181820245 /nfs/dbraw/zinc/82/02/45/181820245.db2.gz YMSCOZMRKZEIQZ-UHFFFAOYSA-N 0 0 214.279 0.531 10 0 BCAERN CC(C)([NH3+])C(=O)NC[C@@H]1CC[C@H](O)C1 ZINC000227781065 371937789 /nfs/dbraw/zinc/93/77/89/371937789.db2.gz ZGWKBUDXBWYHAW-SFYZADRCSA-N 0 0 200.282 0.001 10 0 BCAERN C[C@H](CO)Sc1cc[nH+]c(NN)n1 ZINC000162950471 371892366 /nfs/dbraw/zinc/89/23/66/371892366.db2.gz GTIRFLJMOKKUQS-RXMQYKEDSA-N 0 0 200.267 0.235 10 0 BCAERN Cc1c(NN)ncnc1S[C@H](C)CO ZINC000162960855 371896301 /nfs/dbraw/zinc/89/63/01/371896301.db2.gz WULXPGAUDVIGPS-RXMQYKEDSA-N 0 0 214.294 0.544 10 0 BCAERN CO[C@@H]1[C@H](O)C[C@@H]1OC1CCOCC1 ZINC000132885275 371943443 /nfs/dbraw/zinc/94/34/43/371943443.db2.gz PXYNRYINHAAJQM-KXUCPTDWSA-N 0 0 202.250 0.330 10 0 BCAERN COCC(=O)Nc1cncc(Cl)n1 ZINC000132766652 371918054 /nfs/dbraw/zinc/91/80/54/371918054.db2.gz LVTYKXNRGDYQCG-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN NCc1noc(-c2n[nH]cc2Br)n1 ZINC000306147788 371989746 /nfs/dbraw/zinc/98/97/46/371989746.db2.gz ADHTWMUMZBOWAF-UHFFFAOYSA-N 0 0 244.052 0.681 10 0 BCAERN CC(=O)NCC(=O)Nc1cccc(Cl)n1 ZINC000133131346 371992497 /nfs/dbraw/zinc/99/24/97/371992497.db2.gz BUSIHJHTYPHQNH-UHFFFAOYSA-N 0 0 227.651 0.810 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCOC1(C)C ZINC000306249601 372003151 /nfs/dbraw/zinc/00/31/51/372003151.db2.gz XZWWIYQWZKPZFQ-SFYZADRCSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@@H]1C[C@@]2(CCO1)NC(=S)NC2=O ZINC000133289681 372018306 /nfs/dbraw/zinc/01/83/06/372018306.db2.gz RDFLIIDVDILDNN-SVGQVSJJSA-N 0 0 200.263 0.340 10 0 BCAERN Nc1nnc(NC[C@@H]2CCSC2)o1 ZINC000228635272 372060036 /nfs/dbraw/zinc/06/00/36/372060036.db2.gz OPQIXFVRVYBRRR-YFKPBYRVSA-N 0 0 200.267 0.817 10 0 BCAERN O=C([C@@H]1CCO1)N1CCCSCC1 ZINC000306441732 372022257 /nfs/dbraw/zinc/02/22/57/372022257.db2.gz UPONZWQDLVLTFL-QMMMGPOBSA-N 0 0 201.291 0.741 10 0 BCAERN C[C@H](Nc1nc(Cl)ccc1N)C(N)=O ZINC000228440676 372027614 /nfs/dbraw/zinc/02/76/14/372027614.db2.gz BAOWKVGFBVNNDI-BYPYZUCNSA-N 0 0 214.656 0.603 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](O)C[C@@H]1C ZINC000306513508 372029163 /nfs/dbraw/zinc/02/91/63/372029163.db2.gz AOFRIJMGUNGLEC-JGVFFNPUSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@H](N[C@@H]1CCC(=O)N(C)C1)C(F)F ZINC000228514864 372038918 /nfs/dbraw/zinc/03/89/18/372038918.db2.gz SMCBIDGJOOVAJF-NKWVEPMBSA-N 0 0 206.236 0.850 10 0 BCAERN NC(=O)NCCNc1cc(Cl)ncn1 ZINC000133416190 372044372 /nfs/dbraw/zinc/04/43/72/372044372.db2.gz FOMLXKZPSAOFCG-UHFFFAOYSA-N 0 0 215.644 0.210 10 0 BCAERN CC(=O)c1cn(Cc2cccnc2)nn1 ZINC000306727539 372061534 /nfs/dbraw/zinc/06/15/34/372061534.db2.gz MRBKIPJERQPABN-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN O=C1NCCN1c1cnc(Br)cn1 ZINC000133442027 372048679 /nfs/dbraw/zinc/04/86/79/372048679.db2.gz ACGXRILVGRMZHA-UHFFFAOYSA-N 0 0 243.064 0.769 10 0 BCAERN CO[C@H]1COCC[C@@H]1n1cncc1C=O ZINC000306712821 372058677 /nfs/dbraw/zinc/05/86/77/372058677.db2.gz UQXZOKOJDJJKPY-UWVGGRQHSA-N 0 0 210.233 0.672 10 0 BCAERN CCOC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000133202306 372004638 /nfs/dbraw/zinc/00/46/38/372004638.db2.gz JEFFCXNXKQKDQA-IUCAKERBSA-N 0 0 201.266 0.659 10 0 BCAERN CCOC(=O)CN1[C@H](C)COC[C@H]1C ZINC000133202474 372004740 /nfs/dbraw/zinc/00/47/40/372004740.db2.gz JEFFCXNXKQKDQA-RKDXNWHRSA-N 0 0 201.266 0.659 10 0 BCAERN CC(C)(C[N@@H+]1CC[C@@H](O)C1(C)C)C(=O)[O-] ZINC000306339323 372011066 /nfs/dbraw/zinc/01/10/66/372011066.db2.gz JYCZITAEJCEGLM-MRVPVSSYSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@@H](NC1=N[C@@H](C)CCS1)C(N)=O ZINC000133504011 372065724 /nfs/dbraw/zinc/06/57/24/372065724.db2.gz JEMLKKKXBDKCOP-NTSWFWBYSA-N 0 0 201.295 0.331 10 0 BCAERN C[C@@H]1CN(c2ncccc2C=O)C[C@@H]1O ZINC000306883814 372075053 /nfs/dbraw/zinc/07/50/53/372075053.db2.gz PICOPGPSPCFETF-SCZZXKLOSA-N 0 0 206.245 0.711 10 0 BCAERN Cc1c(N)nsc1N1C[C@@H](C)[C@H](O)C1 ZINC000306890070 372075832 /nfs/dbraw/zinc/07/58/32/372075832.db2.gz YGYMUNOJRWVDMD-IYSWYEEDSA-N 0 0 213.306 0.851 10 0 BCAERN Cc1c(N)nsc1N1C[C@@H](C)[C@@H](O)C1 ZINC000306890071 372075893 /nfs/dbraw/zinc/07/58/93/372075893.db2.gz YGYMUNOJRWVDMD-VDTYLAMSSA-N 0 0 213.306 0.851 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](CCO)CSC ZINC000133579766 372077286 /nfs/dbraw/zinc/07/72/86/372077286.db2.gz WXJGIKXVXIJMCV-IUCAKERBSA-N 0 0 235.349 0.499 10 0 BCAERN COC(=O)Cc1cnc(Br)nc1 ZINC000306923242 372078824 /nfs/dbraw/zinc/07/88/24/372078824.db2.gz ZDPXMWWBHQLPOG-UHFFFAOYSA-N 0 0 231.049 0.955 10 0 BCAERN Cn1nccc1[C@@H](NN)[C@H]1CCSC1 ZINC000133598838 372080304 /nfs/dbraw/zinc/08/03/04/372080304.db2.gz KKXKEZLEXWANCE-CBAPKCEASA-N 0 0 212.322 0.678 10 0 BCAERN CC1(NS(N)(=O)=O)CCCCCC1 ZINC000307105175 372086466 /nfs/dbraw/zinc/08/64/66/372086466.db2.gz XNRRKKASZSVFSR-UHFFFAOYSA-N 0 0 206.311 0.892 10 0 BCAERN C[C@@H]1C[C@@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307115855 372087636 /nfs/dbraw/zinc/08/76/36/372087636.db2.gz WUNBZSLGQFVDBA-UHNVWZDZSA-N 0 0 201.251 0.181 10 0 BCAERN CN1CCC[C@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 ZINC000133708671 372089459 /nfs/dbraw/zinc/08/94/59/372089459.db2.gz GFQZCPQTWYQLDB-VHSXEESVSA-N 0 0 212.293 0.630 10 0 BCAERN Cc1cc[nH+]c(N[C@@H](C)CO)c1C(=O)[O-] ZINC000133725251 372097288 /nfs/dbraw/zinc/09/72/88/372097288.db2.gz IPLDVYHIWDCWPW-ZETCQYMHSA-N 0 0 210.233 0.881 10 0 BCAERN C[C@@H](Nc1cnnn1C)c1csnn1 ZINC000307228516 372099531 /nfs/dbraw/zinc/09/95/31/372099531.db2.gz INWBOGJKXUCDIO-RXMQYKEDSA-N 0 0 210.266 0.840 10 0 BCAERN CO[C@@H]1COCC[C@@H]1NC(=O)C(C)C ZINC000307260304 372104174 /nfs/dbraw/zinc/10/41/74/372104174.db2.gz SGZKBPSDHLOTHP-DTWKUNHWSA-N 0 0 201.266 0.563 10 0 BCAERN O=C(NC1CCS(=O)CC1)n1ccnc1 ZINC000229265446 372134155 /nfs/dbraw/zinc/13/41/55/372134155.db2.gz SQVGZYBJTPOCAK-UHFFFAOYSA-N 0 0 227.289 0.352 10 0 BCAERN Cc1ccc(CN(C)C)c(S(N)(=O)=O)c1 ZINC000133941625 372135526 /nfs/dbraw/zinc/13/55/26/372135526.db2.gz ABIJOXQJRVYWSI-UHFFFAOYSA-N 0 0 228.317 0.704 10 0 BCAERN C=C(Cl)C(=O)N[C@H]1CCN(C)C1=O ZINC000307691654 372138881 /nfs/dbraw/zinc/13/88/81/372138881.db2.gz PZKUJZJDIIZRTB-LURJTMIESA-N 0 0 202.641 0.086 10 0 BCAERN CC1(C(=O)N[C@@H]2CC[S@](=O)C2)CC1 ZINC000307701179 372139588 /nfs/dbraw/zinc/13/95/88/372139588.db2.gz RFTHYKMSQLWMOI-UHLUBPPHSA-N 0 0 201.291 0.424 10 0 BCAERN CC(C)S(=O)(=O)N[C@@]1(C)CCOC1 ZINC000229494015 372158320 /nfs/dbraw/zinc/15/83/20/372158320.db2.gz SYUQVNXSDJANLN-QMMMGPOBSA-N 0 0 207.295 0.493 10 0 BCAERN CCOC(=O)N1CCS(=O)(=O)C[C@@H]1C ZINC000218852976 372159770 /nfs/dbraw/zinc/15/97/70/372159770.db2.gz YVCAWEBHUMLZDE-ZETCQYMHSA-N 0 0 221.278 0.262 10 0 BCAERN C[C@@H]1C[N@@H+]([C@H](C(=O)[O-])C2CC2)CCC1=O ZINC000229538741 372161065 /nfs/dbraw/zinc/16/10/65/372161065.db2.gz BDSRUJVQCGKRDQ-XCBNKYQSSA-N 0 0 211.261 0.761 10 0 BCAERN CN(C)NC1CCC2(CC1)OCCO2 ZINC000134150929 372168138 /nfs/dbraw/zinc/16/81/38/372168138.db2.gz AKNUXZCZUYEZDT-UHFFFAOYSA-N 0 0 200.282 0.738 10 0 BCAERN O=C1CCCN([C@@H]2CCCCNC2=O)C1 ZINC000134144784 372168770 /nfs/dbraw/zinc/16/87/70/372168770.db2.gz FYLWYCFXDSMOLH-SNVBAGLBSA-N 0 0 210.277 0.320 10 0 BCAERN O=C1C[C@H](O)CN1C[C@H]1CSCCS1 ZINC000229649055 372178039 /nfs/dbraw/zinc/17/80/39/372178039.db2.gz MFTXFKJDGGMMTD-YUMQZZPRSA-N 0 0 233.358 0.428 10 0 BCAERN CN(C)c1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 ZINC000004045801 372124793 /nfs/dbraw/zinc/12/47/93/372124793.db2.gz WWACRTYNVXPBNN-UHFFFAOYSA-N 0 0 246.270 0.873 10 0 BCAERN O=C1CNCN1C[C@@H]1CSCCS1 ZINC000229666354 372179654 /nfs/dbraw/zinc/17/96/54/372179654.db2.gz TYWJOYZRXCZMOZ-SSDOTTSWSA-N 0 0 218.347 0.224 10 0 BCAERN C[C@@H](CNc1ncc(N)cn1)[S@@](C)=O ZINC000229712980 372185021 /nfs/dbraw/zinc/18/50/21/372185021.db2.gz ZABYMJVXNNXYST-DXRPGJJCSA-N 0 0 214.294 0.238 10 0 BCAERN NC(=O)NCCNc1ccnc(Cl)c1 ZINC000229727272 372186528 /nfs/dbraw/zinc/18/65/28/372186528.db2.gz JPUHFHACVAHJRS-UHFFFAOYSA-N 0 0 214.656 0.815 10 0 BCAERN C[C@@H](CN1C(=S)N=NC1C)[S@@](C)=O ZINC000229741910 372189665 /nfs/dbraw/zinc/18/96/65/372189665.db2.gz SXGNVNFLFIKLGS-VPROBKIXSA-N 0 0 219.335 0.642 10 0 BCAERN C[C@H](CCO)Nc1nc(N)nc(Cl)n1 ZINC000134287991 372193024 /nfs/dbraw/zinc/19/30/24/372193024.db2.gz UROAQMYFDOJQJB-SCSAIBSYSA-N 0 0 217.660 0.290 10 0 BCAERN C[C@@H](CCO)Nc1nc(N)nc(Cl)n1 ZINC000134287970 372193047 /nfs/dbraw/zinc/19/30/47/372193047.db2.gz UROAQMYFDOJQJB-BYPYZUCNSA-N 0 0 217.660 0.290 10 0 BCAERN COC(=O)[C@@H](OC)P(=O)(OC)OC ZINC000038271864 372526689 /nfs/dbraw/zinc/52/66/89/372526689.db2.gz QFAWSODDZBHNJQ-LURJTMIESA-N 0 0 212.138 0.618 10 0 BCAERN Nc1ccc(Br)c(CO)n1 ZINC000140213770 372531176 /nfs/dbraw/zinc/53/11/76/372531176.db2.gz NSSVQRDINDKZHK-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN O=C(CCn1ccccc1=O)NCc1cn[nH]c1 ZINC000037999154 181948326 /nfs/dbraw/zinc/94/83/26/181948326.db2.gz JHOQVQGXBHUETR-UHFFFAOYSA-N 0 0 246.270 0.278 10 0 BCAERN O=C(CCn1cncn1)Nc1ccccc1CO ZINC000049363128 181954950 /nfs/dbraw/zinc/95/49/50/181954950.db2.gz GZPRAVSCRGZKIZ-UHFFFAOYSA-N 0 0 246.270 0.799 10 0 BCAERN C[C@H]1CN(CC(=O)NC2CC2)CCS1 ZINC000171702714 372739053 /nfs/dbraw/zinc/73/90/53/372739053.db2.gz CADFEICRVPEPIX-QMMMGPOBSA-N 0 0 214.334 0.702 10 0 BCAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CC[C@H](O)C1 ZINC000328632831 182016734 /nfs/dbraw/zinc/01/67/34/182016734.db2.gz AONVJGPQHLAONC-UWVGGRQHSA-N 0 0 240.303 0.869 10 0 BCAERN O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cc[nH]n1 ZINC000042414552 182022001 /nfs/dbraw/zinc/02/20/01/182022001.db2.gz FPSRDIHNDVVQTO-ZETCQYMHSA-N 0 0 243.288 0.173 10 0 BCAERN O=C([O-])c1cncc(NC(=O)C[C@@H]2CCC[NH2+]2)c1 ZINC000062947095 182017525 /nfs/dbraw/zinc/01/75/25/182017525.db2.gz PGLZAPBVPWCPMK-VIFPVBQESA-N 0 0 249.270 0.860 10 0 BCAERN Cc1cccc2c1N(CC(N)=O)C(=O)C2=O ZINC000039287768 372930397 /nfs/dbraw/zinc/93/03/97/372930397.db2.gz SDYWEZUEERZIPX-UHFFFAOYSA-N 0 0 218.212 0.010 10 0 BCAERN CCOC(=O)Cc1nc(COC(C)C)n[nH]1 ZINC000039288538 372932638 /nfs/dbraw/zinc/93/26/38/372932638.db2.gz AKTPHXVXMFEGOK-UHFFFAOYSA-N 0 0 227.264 0.835 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1S(=O)(=O)N1CCCC1 ZINC000632624893 373038835 /nfs/dbraw/zinc/03/88/35/373038835.db2.gz OQPGRZYEXXTROF-NXEZZACHSA-N 0 0 248.348 0.172 10 0 BCAERN CSCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000172575894 373014040 /nfs/dbraw/zinc/01/40/40/373014040.db2.gz MAKNHZZATCQARL-YUMQZZPRSA-N 0 0 203.307 0.985 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1cncc(Br)c1 ZINC000039928004 373061538 /nfs/dbraw/zinc/06/15/38/373061538.db2.gz QXNMSIRFPRIKIS-LURJTMIESA-N 0 0 231.049 0.929 10 0 BCAERN O=C(CN1CCCS1(=O)=O)C1CC1 ZINC000068899667 373086891 /nfs/dbraw/zinc/08/68/91/373086891.db2.gz VIFYDFCLKGIHHY-UHFFFAOYSA-N 0 0 203.263 0.001 10 0 BCAERN O=C(Cn1ccc(=O)[nH]c1=O)c1cccs1 ZINC000001659740 182066081 /nfs/dbraw/zinc/06/60/81/182066081.db2.gz ZUOXFWKSYQPYJB-UHFFFAOYSA-N 0 0 236.252 0.481 10 0 BCAERN O=C(Cn1cccc1)NC1CCOCC1 ZINC000104299409 182067671 /nfs/dbraw/zinc/06/76/71/182067671.db2.gz BVFLXFSDAWJKGS-UHFFFAOYSA-N 0 0 208.261 0.783 10 0 BCAERN C[C@H](C[N@@H+]1CCCC[C@H]1CCO)C(=O)[O-] ZINC000245224853 373188027 /nfs/dbraw/zinc/18/80/27/373188027.db2.gz GNVXKPUSWKEPLW-ZJUUUORDSA-N 0 0 215.293 0.944 10 0 BCAERN O=C(N1C[C@@H]2CC[C@@H](O)[C@@H]2C1)N1CCOCC1 ZINC000124928169 182082731 /nfs/dbraw/zinc/08/27/31/182082731.db2.gz IXPYVYMOZKKNTF-HBNTYKKESA-N 0 0 240.303 0.141 10 0 BCAERN CCNC(=O)NC1(C(N)=S)CCCC1 ZINC000040361467 373207370 /nfs/dbraw/zinc/20/73/70/373207370.db2.gz FLROAZDPXNXQSV-UHFFFAOYSA-N 0 0 215.322 0.904 10 0 BCAERN O=C([O-])C1(NC(=O)[C@@H]2CC[NH2+]C2)CCCC1 ZINC000062115680 182089863 /nfs/dbraw/zinc/08/98/63/182089863.db2.gz VKCFSKLKSKGGFN-MRVPVSSYSA-N 0 0 226.276 0.110 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)N[C@@H]1CCOC1 ZINC000633133580 373300413 /nfs/dbraw/zinc/30/04/13/373300413.db2.gz AGTINOVMEGQJTK-OPRDCNLKSA-N 0 0 228.292 0.330 10 0 BCAERN O=C(NC1CCC(O)CC1)[C@H]1CCCC[NH2+]1 ZINC000019408706 182103532 /nfs/dbraw/zinc/10/35/32/182103532.db2.gz YPMZVXLYMGUCNF-VQXHTEKXSA-N 0 0 226.320 0.548 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000633292425 373454786 /nfs/dbraw/zinc/45/47/86/373454786.db2.gz DZZCJRZEVVYLAP-LSJOCFKGSA-N 0 0 242.319 0.273 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)C2CSC2)C1 ZINC000633364568 373498573 /nfs/dbraw/zinc/49/85/73/373498573.db2.gz DDULGXWUBFGSBQ-CBAPKCEASA-N 0 0 215.318 0.579 10 0 BCAERN CCCNC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178422511 205635918 /nfs/dbraw/zinc/63/59/18/205635918.db2.gz WTWLAMPBXXNTQK-MRVPVSSYSA-N 0 0 215.297 0.466 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCCC1=O ZINC000069632784 373561701 /nfs/dbraw/zinc/56/17/01/373561701.db2.gz KAMMKQAVASDBSB-UHFFFAOYSA-N 0 0 208.192 0.983 10 0 BCAERN O=C(NCC1CC1)c1cnn2ccncc12 ZINC000188529349 182141285 /nfs/dbraw/zinc/14/12/85/182141285.db2.gz JZNKQHAIMKCPRJ-UHFFFAOYSA-N 0 0 216.244 0.869 10 0 BCAERN CCc1nnc(C(C)(C)S(C)(=O)=O)[nH]1 ZINC000069714635 373645083 /nfs/dbraw/zinc/64/50/83/373645083.db2.gz FEHPBSFQFDULMX-UHFFFAOYSA-N 0 0 217.294 0.647 10 0 BCAERN Cc1c(N)onc1C(C)(C)S(C)(=O)=O ZINC000069714534 373645457 /nfs/dbraw/zinc/64/54/57/373645457.db2.gz JNGXQBCLLBGKPZ-UHFFFAOYSA-N 0 0 218.278 0.845 10 0 BCAERN COCCO[C@@H]1CCN(C(=O)[C@H](C)COC)C1 ZINC000187984119 205692543 /nfs/dbraw/zinc/69/25/43/205692543.db2.gz WJRIQUJTPLCTEF-GHMZBOCLSA-N 0 0 245.319 0.533 10 0 BCAERN CC(=O)CC(=O)Nc1sccc1C(N)=O ZINC000040805121 373748635 /nfs/dbraw/zinc/74/86/35/373748635.db2.gz QQZRJQDNCLKJHJ-UHFFFAOYSA-N 0 0 226.257 0.765 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)C1CSC1 ZINC000633871881 373831277 /nfs/dbraw/zinc/83/12/77/373831277.db2.gz RWYRADHSKQIKCL-VXNVDRBHSA-N 0 0 215.318 0.721 10 0 BCAERN O=C(NCC[C@H]1CCCCO1)[C@H]1COCCN1 ZINC000224074583 182200591 /nfs/dbraw/zinc/20/05/91/182200591.db2.gz KBAAZVVFSKHEPI-GHMZBOCLSA-N 0 0 242.319 0.050 10 0 BCAERN CC(C)[C@@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000069898929 373973619 /nfs/dbraw/zinc/97/36/19/373973619.db2.gz WSEFBXPMEJGKQM-SFYZADRCSA-N 0 0 207.295 0.479 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1ccn[nH]1 ZINC000077207206 182224679 /nfs/dbraw/zinc/22/46/79/182224679.db2.gz VTFCWJICDYNYNG-WPRPVWTQSA-N 0 0 223.276 0.691 10 0 BCAERN Cc1nc(S(=O)(=O)N(C)C2CC2)c[nH]1 ZINC000069949523 374100413 /nfs/dbraw/zinc/10/04/13/374100413.db2.gz AFOPYDJIFQSZCJ-UHFFFAOYSA-N 0 0 215.278 0.501 10 0 BCAERN Cn1ccnc1CCNc1nncs1 ZINC000069966168 374104388 /nfs/dbraw/zinc/10/43/88/374104388.db2.gz FGYIYMYPKQZDKL-UHFFFAOYSA-N 0 0 209.278 0.926 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CCSC1)C(N)=S ZINC000069982613 374108460 /nfs/dbraw/zinc/10/84/60/374108460.db2.gz NUVCMZSJBRHVGS-ZCFIWIBFSA-N 0 0 232.374 0.920 10 0 BCAERN Cc1c(Cl)cnn1C[C@@H]([NH3+])C(=O)[O-] ZINC000070704467 374180582 /nfs/dbraw/zinc/18/05/82/374180582.db2.gz GZPYLJVXPDGOLA-ZCFIWIBFSA-N 0 0 203.629 0.257 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)N1CCSCC1 ZINC000336434592 182242740 /nfs/dbraw/zinc/24/27/40/182242740.db2.gz DFHWNCVUNGGPEN-NXEZZACHSA-N 0 0 244.360 0.906 10 0 BCAERN NC(=S)CNC(=O)c1ccc(Cl)cn1 ZINC000070657605 374171126 /nfs/dbraw/zinc/17/11/26/374171126.db2.gz GDFATQRKUSRYPP-UHFFFAOYSA-N 0 0 229.692 0.751 10 0 BCAERN C[NH+](C)[C@@]1(CC(=O)[O-])CN2CCC1CC2 ZINC000070822465 374193831 /nfs/dbraw/zinc/19/38/31/374193831.db2.gz HERHGKKYRYAWNZ-NSHDSACASA-N 0 0 212.293 0.487 10 0 BCAERN CC[C@]1(C)CSC(NCC(=O)NC)=N1 ZINC000070890649 374224326 /nfs/dbraw/zinc/22/43/26/374224326.db2.gz GPELHAKNXBJINB-SECBINFHSA-N 0 0 215.322 0.594 10 0 BCAERN CC(=O)[C@@H]1CCCN(S(=O)(=O)C2CC2)C1 ZINC000070909070 374228338 /nfs/dbraw/zinc/22/83/38/374228338.db2.gz MXVJKGMNFBZMKI-SECBINFHSA-N 0 0 231.317 0.780 10 0 BCAERN CCCCNC(=O)[C@H](C)N[C@@H](C)C(=O)OCC ZINC000049373675 168858102 /nfs/dbraw/zinc/85/81/02/168858102.db2.gz MADHURPYWHQFFU-UWVGGRQHSA-N 0 0 244.335 0.832 10 0 BCAERN Cn1cc(NC2CCS(=O)CC2)cn1 ZINC000042336353 374262380 /nfs/dbraw/zinc/26/23/80/374262380.db2.gz OLBUWPPWMZDJIP-UHFFFAOYSA-N 0 0 213.306 0.743 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)C[C@@H]1C ZINC000246741550 374293409 /nfs/dbraw/zinc/29/34/09/374293409.db2.gz MXQLWZTXOCVIIN-FIQHERPVSA-N 0 0 240.347 0.556 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@@H]1C ZINC000246741559 374293578 /nfs/dbraw/zinc/29/35/78/374293578.db2.gz MXQLWZTXOCVIIN-NOOOWODRSA-N 0 0 240.347 0.556 10 0 BCAERN O=C([O-])[C@H](NC(=O)[C@H]1CC[NH2+]C1)c1ccccc1 ZINC000062115580 182285078 /nfs/dbraw/zinc/28/50/78/182285078.db2.gz HPZSKQDVGWKDNU-WDEREUQCSA-N 0 0 248.282 0.538 10 0 BCAERN O=C([O-])[C@H](NC(=O)[C@@H]1CC[NH2+]C1)c1ccccc1 ZINC000062115578 182284366 /nfs/dbraw/zinc/28/43/66/182284366.db2.gz HPZSKQDVGWKDNU-GHMZBOCLSA-N 0 0 248.282 0.538 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]1O)c1cncs1 ZINC000269534236 182298888 /nfs/dbraw/zinc/29/88/88/182298888.db2.gz OAADZFGHORVUNY-RQJHMYQMSA-N 0 0 212.274 0.786 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1cnsn1 ZINC000225672285 182293803 /nfs/dbraw/zinc/29/38/03/182293803.db2.gz AWMILLDTEYRVKU-JGVFFNPUSA-N 0 0 241.316 0.819 10 0 BCAERN O=C(N[C@@H]1C[NH+]2CCC1CC2)[C@H]1CCCC[NH2+]1 ZINC000019410427 182315306 /nfs/dbraw/zinc/31/53/06/182315306.db2.gz SROWFBLGXKDKNL-VXGBXAGGSA-N 0 0 237.347 0.339 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccoc1 ZINC000112660748 182313973 /nfs/dbraw/zinc/31/39/73/182313973.db2.gz XGMUHGWTNRVTFY-SECBINFHSA-N 0 0 232.243 0.616 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1ccncn1 ZINC000275113796 182328777 /nfs/dbraw/zinc/32/87/77/182328777.db2.gz GXAMYTXMIJXZSU-ZJUUUORDSA-N 0 0 235.287 0.758 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)C1=COCCC1 ZINC000177606889 182334544 /nfs/dbraw/zinc/33/45/44/182334544.db2.gz GDDUZIIUMGHEOD-JTQLQIEISA-N 0 0 248.286 0.924 10 0 BCAERN O=C(N[C@H]1C[C@H]2CC[C@@H]1O2)c1cncc(O)c1 ZINC000158818376 182344498 /nfs/dbraw/zinc/34/44/98/182344498.db2.gz GQISWDFITPTDES-VWYCJHECSA-N 0 0 234.255 0.837 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccccn1 ZINC000082278778 182342047 /nfs/dbraw/zinc/34/20/47/182342047.db2.gz RYSRBPKABZBMAN-VIFPVBQESA-N 0 0 243.270 0.418 10 0 BCAERN O=C(Nc1ccc(=O)[nH]c1)c1cn[nH]c1 ZINC000336666660 182361289 /nfs/dbraw/zinc/36/12/89/182361289.db2.gz DQKJBJSEIUBZLR-UHFFFAOYSA-N 0 0 204.189 0.763 10 0 BCAERN O=C(Nc1cccc(CO)c1)c1c[nH]c(=O)[nH]1 ZINC000037977502 182368566 /nfs/dbraw/zinc/36/85/66/182368566.db2.gz GSECHLNJPQSEMQ-UHFFFAOYSA-N 0 0 233.227 0.448 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccccc1 ZINC000045796568 182377245 /nfs/dbraw/zinc/37/72/45/182377245.db2.gz OPXMAJRZCFFWBG-QWRGUYRKSA-N 0 0 248.282 0.935 10 0 BCAERN O=C(Nc1ccccc1CO)c1c[nH]c(=O)[nH]1 ZINC000049363186 182377846 /nfs/dbraw/zinc/37/78/46/182377846.db2.gz HRZLNYJPHVRNMR-UHFFFAOYSA-N 0 0 233.227 0.448 10 0 BCAERN O=C(Nc1ncccc1O)[C@H]1CSCN1 ZINC000125056546 182399761 /nfs/dbraw/zinc/39/97/61/182399761.db2.gz DOBWLGDSTHYGRY-ZCFIWIBFSA-N 0 0 225.273 0.388 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCOCC(F)F)O1 ZINC000191470964 259574251 /nfs/dbraw/zinc/57/42/51/259574251.db2.gz FYIAJFLNWLBPGW-YUMQZZPRSA-N 0 0 237.246 0.952 10 0 BCAERN O=C([O-])CC[NH2+]C1CCC2(CC1)OCCO2 ZINC000036891935 182446840 /nfs/dbraw/zinc/44/68/40/182446840.db2.gz USMUHIWLUSTYSK-UHFFFAOYSA-N 0 0 229.276 0.736 10 0 BCAERN O=C([O-])[C@H]1CCCCN1C(=O)[C@H]1CCC[NH2+]1 ZINC000040472120 182533614 /nfs/dbraw/zinc/53/36/14/182533614.db2.gz SLAIOWFNIOBWOP-RKDXNWHRSA-N 0 0 226.276 0.204 10 0 BCAERN O=C([O-])c1ccccc1C[N@H+]1CC[C@H](O)C1 ZINC000061710749 182581596 /nfs/dbraw/zinc/58/15/96/182581596.db2.gz NABIJOAFNPYZFO-JTQLQIEISA-N 0 0 221.256 0.951 10 0 BCAERN O=C(OC[C@@H]1CCOC1)[C@H]1CCCCN1 ZINC000049688503 182602877 /nfs/dbraw/zinc/60/28/77/182602877.db2.gz YTGJHCXNEWICEA-NXEZZACHSA-N 0 0 213.277 0.708 10 0 BCAERN O=C(c1cnccn1)N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104308641 182701700 /nfs/dbraw/zinc/70/17/00/182701700.db2.gz JRCJPJXAVGWBRH-ULKQDVFKSA-N 0 0 233.271 0.605 10 0 BCAERN O=C1C(CO)=CC2=CC=C[C@H]3CCN1[C@H]23 ZINC000039287354 182712680 /nfs/dbraw/zinc/71/26/80/182712680.db2.gz DRNLKKXJONQMLK-KWQFWETISA-N 0 0 203.241 0.632 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cnn(C)c1C ZINC000044357786 170253639 /nfs/dbraw/zinc/25/36/39/170253639.db2.gz JNCVMSFXXWFGBE-VIFPVBQESA-N 0 0 211.265 0.161 10 0 BCAERN O=C(Nc1ccc(=O)[nH]c1)[C@H]1CCC(=O)NC1 ZINC000310325073 182751714 /nfs/dbraw/zinc/75/17/14/182751714.db2.gz AHZRRZXPDCQCJR-ZETCQYMHSA-N 0 0 235.243 0.252 10 0 BCAERN O=C1COCC(=O)N1[C@H](CO)c1ccccc1 ZINC000063002068 182767695 /nfs/dbraw/zinc/76/76/95/182767695.db2.gz JYAQXIDSRQVUJE-SNVBAGLBSA-N 0 0 235.239 0.105 10 0 BCAERN O=C(Nc1cccc(CO)c1)[C@H]1CNC(=O)C1 ZINC000110840683 182773243 /nfs/dbraw/zinc/77/32/43/182773243.db2.gz IGGJETJKLGPRBX-SECBINFHSA-N 0 0 234.255 0.254 10 0 BCAERN O=C(Nc1cccc(O)c1)[C@@H]1CNC(=O)C1 ZINC000123540321 182781504 /nfs/dbraw/zinc/78/15/04/182781504.db2.gz KXAXTLCPYVAZGE-ZETCQYMHSA-N 0 0 220.228 0.467 10 0 BCAERN O=C(NCCc1ccco1)[C@@H]1CNC(=O)C1 ZINC000110345843 182781557 /nfs/dbraw/zinc/78/15/57/182781557.db2.gz HUUPXDBMMKKNHJ-QMMMGPOBSA-N 0 0 222.244 0.074 10 0 BCAERN O=C1C[C@H](O)C(=O)N1CCc1ccccc1 ZINC000039169836 182784331 /nfs/dbraw/zinc/78/43/31/182784331.db2.gz PEGBUFSLBLGCOS-JTQLQIEISA-N 0 0 219.240 0.349 10 0 BCAERN O=C1C[C@H](Nc2c(F)cccc2F)C(=O)N1 ZINC000036853611 182784349 /nfs/dbraw/zinc/78/43/49/182784349.db2.gz IPSJUTBRUDRTPP-ZETCQYMHSA-N 0 0 226.182 0.792 10 0 BCAERN CCCCOC[C@@H](O)CN(C)CC(=O)OC ZINC000193255562 168905772 /nfs/dbraw/zinc/90/57/72/168905772.db2.gz DTVSLGKXCGTFOB-JTQLQIEISA-N 0 0 233.308 0.269 10 0 BCAERN O=C(OCc1ccccc1)N1C[C@H]2C(=O)N[C@@H]2C1 ZINC000088613784 182819193 /nfs/dbraw/zinc/81/91/93/182819193.db2.gz JSHXMQVAEDTPND-GHMZBOCLSA-N 0 0 246.266 0.753 10 0 BCAERN O=C(OCc1ccccc1)N1C[C@@H]2NC(=O)[C@H]2C1 ZINC000088613787 182820785 /nfs/dbraw/zinc/82/07/85/182820785.db2.gz JSHXMQVAEDTPND-QWRGUYRKSA-N 0 0 246.266 0.753 10 0 BCAERN O=C1N[C@H](c2cccc(O)c2)N2CCOC[C@H]12 ZINC000093883311 182821079 /nfs/dbraw/zinc/82/10/79/182821079.db2.gz QVLOOBJXYRRHCF-MNOVXSKESA-N 0 0 234.255 0.221 10 0 BCAERN O=CNc1cnc(Br)nc1 ZINC000039120981 182855337 /nfs/dbraw/zinc/85/53/37/182855337.db2.gz FHUROKOYQUIYFP-UHFFFAOYSA-N 0 0 202.011 0.807 10 0 BCAERN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1Cc1nc[nH]n1 ZINC000103056330 182841192 /nfs/dbraw/zinc/84/11/92/182841192.db2.gz KOMJJNGOOXJVLJ-YUMQZZPRSA-N 0 0 232.243 0.256 10 0 BCAERN O=S(=O)(CC1CC1)N1CC[C@@](O)(C2CC2)C1 ZINC000336309677 182883660 /nfs/dbraw/zinc/88/36/60/182883660.db2.gz JAHBQHXYGBUBLF-NSHDSACASA-N 0 0 245.344 0.573 10 0 BCAERN O=Cc1nc2[nH]cnc2c(Br)n1 ZINC000082359476 182875225 /nfs/dbraw/zinc/87/52/25/182875225.db2.gz NVYSXXMWHOMEIN-UHFFFAOYSA-N 0 0 227.021 0.928 10 0 BCAERN O=c1cnc(-c2cncc(Cl)n2)c[nH]1 ZINC000072193430 183006406 /nfs/dbraw/zinc/00/64/06/183006406.db2.gz HPOJPFWIXCQCGC-UHFFFAOYSA-N 0 0 208.608 0.880 10 0 BCAERN O=c1ncc(-c2cccc(CO)c2)c[nH]1 ZINC000065344540 183011536 /nfs/dbraw/zinc/01/15/36/183011536.db2.gz BQNOEXYFUBUERJ-UHFFFAOYSA-N 0 0 202.213 0.929 10 0 BCAERN O=c1ncn2c(c1Br)NCCC2 ZINC000082348188 183012160 /nfs/dbraw/zinc/01/21/60/183012160.db2.gz GXXRMVIFAKJDSW-UHFFFAOYSA-N 0 0 230.065 0.821 10 0 BCAERN OCCNC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000004381618 183076632 /nfs/dbraw/zinc/07/66/32/183076632.db2.gz TZACMRYOUIUTFX-DJLDLDEBSA-N 0 0 212.318 0.407 10 0 BCAERN OC[C@@H](O)CNc1cccc(F)c1F ZINC000040396589 183112034 /nfs/dbraw/zinc/11/20/34/183112034.db2.gz POKZILPWGYPAFA-LURJTMIESA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H](O)CSCCC1CCOCC1 ZINC000336644926 183113007 /nfs/dbraw/zinc/11/30/07/183113007.db2.gz AYIKUIQUTCLMAQ-SNVBAGLBSA-N 0 0 220.334 0.890 10 0 BCAERN OC[C@@H](O)CSCc1cn2cccnc2n1 ZINC000086660696 183113214 /nfs/dbraw/zinc/11/32/14/183113214.db2.gz DNDCHGXBURXCCW-SECBINFHSA-N 0 0 239.300 0.316 10 0 BCAERN CCCC[C@H](NC(=O)[C@H]1C[NH2+]C[C@@H]1C)C(=O)[O-] ZINC000104220722 169010334 /nfs/dbraw/zinc/01/03/34/169010334.db2.gz PBGOHPCPPBPPQI-GUBZILKMSA-N 0 0 242.319 0.602 10 0 BCAERN CCCC[C@H](N[C@@H](CC)C(N)=O)C(=O)OC ZINC000310035086 169012524 /nfs/dbraw/zinc/01/25/24/169012524.db2.gz SXIMGGRQSJNXSW-IUCAKERBSA-N 0 0 230.308 0.572 10 0 BCAERN CCCC[C@H]1C(=O)NC2=C(C1=O)[C@H](C)C(=O)N2 ZINC000100102892 169012540 /nfs/dbraw/zinc/01/25/40/169012540.db2.gz FYNNMPMUFJBCEZ-XLPZGREQSA-N 0 0 236.271 0.683 10 0 BCAERN CCCC[C@H]1C(=O)NC2=C(C1=O)[C@@H](C)C(=O)N2 ZINC000215914284 169013341 /nfs/dbraw/zinc/01/33/41/169013341.db2.gz FYNNMPMUFJBCEZ-PRJMDXOYSA-N 0 0 236.271 0.683 10 0 BCAERN CCCC[C@H](O)[C@@H](O)[C@H](O)[C@H]1CC=CC(=O)O1 ZINC000034485711 169013426 /nfs/dbraw/zinc/01/34/26/169013426.db2.gz VNWNEIVQZJXANY-LUTQBAROSA-N 0 0 244.287 0.131 10 0 BCAERN OC[C@@H]1CN(C[C@H](O)c2ccccc2)CCO1 ZINC000094268244 183126806 /nfs/dbraw/zinc/12/68/06/183126806.db2.gz WBKGZIFAZUXHHJ-STQMWFEESA-N 0 0 237.299 0.413 10 0 BCAERN OC[C@H](O)COc1ccc(-c2ncc[nH]2)cc1 ZINC000039410251 183143708 /nfs/dbraw/zinc/14/37/08/183143708.db2.gz QITBVXNICZOICT-JTQLQIEISA-N 0 0 234.255 0.809 10 0 BCAERN OC[C@H](O)CNc1ccc(F)cc1F ZINC000041579730 183144565 /nfs/dbraw/zinc/14/45/65/183144565.db2.gz XOVWHBVLWHKYLU-SSDOTTSWSA-N 0 0 203.188 0.730 10 0 BCAERN CCCCn1c(=O)[nH]c2[nH]cnc2c1=O ZINC000012405445 169032857 /nfs/dbraw/zinc/03/28/57/169032857.db2.gz HZPVRRDNEDXPAJ-UHFFFAOYSA-N 0 0 208.221 0.213 10 0 in-vivo BCAERN OC[C@H]1CN(Cc2cncs2)CCO1 ZINC000157712957 183155325 /nfs/dbraw/zinc/15/53/25/183155325.db2.gz FEPLKMSERGFABM-MRVPVSSYSA-N 0 0 214.290 0.336 10 0 BCAERN OC[C@H]1CN(CCc2ccncc2)CCO1 ZINC000086831815 183155417 /nfs/dbraw/zinc/15/54/17/183155417.db2.gz GJDQZYXNBBELES-GFCCVEGCSA-N 0 0 222.288 0.317 10 0 BCAERN OC[C@H]1CN(Cc2cncc(F)c2)CCO1 ZINC000230955097 183155533 /nfs/dbraw/zinc/15/55/33/183155533.db2.gz WAKJWLLLHSDSIK-LLVKDONJSA-N 0 0 226.251 0.414 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cccc(Cl)n1 ZINC000185145827 183156158 /nfs/dbraw/zinc/15/61/58/183156158.db2.gz UAXNFSLSEWEFRV-ZJUUUORDSA-N 0 0 242.706 0.663 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccc(Cl)cn1 ZINC000364035418 183156849 /nfs/dbraw/zinc/15/68/49/183156849.db2.gz PONJXKMSXMHXDC-MNOVXSKESA-N 0 0 242.706 0.663 10 0 BCAERN OC[C@H]1O[C@H](n2cnc3cccnc32)C[C@@H]1O ZINC000031542423 183157565 /nfs/dbraw/zinc/15/75/65/183157565.db2.gz CFUZUDJNRCIKSC-AEJSXWLSSA-N 0 0 235.243 0.072 10 0 BCAERN CCCN(C(=O)c1nc(N)n[nH]1)C(C)C ZINC000055164703 169049045 /nfs/dbraw/zinc/04/90/45/169049045.db2.gz FDFCGAPUXMCFEU-UHFFFAOYSA-N 0 0 211.269 0.648 10 0 BCAERN OCc1cn(C[C@H](O)CO)c2ccccc12 ZINC000077009370 183168986 /nfs/dbraw/zinc/16/89/86/183168986.db2.gz TZYOESLRWYFFGS-JTQLQIEISA-N 0 0 221.256 0.487 10 0 BCAERN OCc1cn2nc(N3CCCC3)ccc2n1 ZINC000033359443 183169376 /nfs/dbraw/zinc/16/93/76/183169376.db2.gz OYGRXZPQKJPWLG-UHFFFAOYSA-N 0 0 218.260 0.822 10 0 BCAERN OCc1nc2ncccn2c1Br ZINC000095830263 183170224 /nfs/dbraw/zinc/17/02/24/183170224.db2.gz QVESZQIGOUEDGR-UHFFFAOYSA-N 0 0 228.049 0.984 10 0 BCAERN O[C@@H]1CCN(Cc2noc(-c3ccco3)n2)C1 ZINC000061709168 183199720 /nfs/dbraw/zinc/19/97/20/183199720.db2.gz DMQNJYGIJNSVAR-MRVPVSSYSA-N 0 0 235.243 0.896 10 0 BCAERN O[C@H](Cc1nc(-c2cnccn2)no1)C(F)F ZINC000104052853 183228255 /nfs/dbraw/zinc/22/82/55/183228255.db2.gz PWQPAHMFWWBSCJ-ZCFIWIBFSA-N 0 0 242.185 0.695 10 0 BCAERN O[C@@H]1COC[C@H]1Nc1cnc2c(n1)CCCC2 ZINC000323049728 183211867 /nfs/dbraw/zinc/21/18/67/183211867.db2.gz IDWXBLYEFIFNTK-GHMZBOCLSA-N 0 0 235.287 0.527 10 0 BCAERN CCS(=O)(=O)N1CCCC[C@H]1CO ZINC000032011768 170614496 /nfs/dbraw/zinc/61/44/96/170614496.db2.gz MDUCUGZYYBPJHQ-QMMMGPOBSA-N 0 0 207.295 0.183 10 0 BCAERN CCCN(CC(=O)OC)[C@H](C)C(=O)NCC ZINC000050065834 169102193 /nfs/dbraw/zinc/10/21/93/169102193.db2.gz IZGJERHPJRHTOF-SECBINFHSA-N 0 0 230.308 0.396 10 0 BCAERN CCCN(CC(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000353860936 169107348 /nfs/dbraw/zinc/10/73/48/169107348.db2.gz HLRDCRSSSQCXEE-ZETCQYMHSA-N 0 0 234.246 0.626 10 0 BCAERN CCCN(CCO)C(=O)[C@@]1(OC)CCOC1 ZINC000353442495 169162168 /nfs/dbraw/zinc/16/21/68/169162168.db2.gz AFWJKWQXICGGII-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN CCCN1C(=O)CC[C@H]1CC(=O)NC(N)=S ZINC000065734335 169183703 /nfs/dbraw/zinc/18/37/03/169183703.db2.gz CRPIDIWYUDKQPV-ZETCQYMHSA-N 0 0 243.332 0.137 10 0 in-vitro BCAERN c1c[nH]c(CNc2ccc(-n3cncn3)nc2)n1 ZINC000049715055 183324782 /nfs/dbraw/zinc/32/47/82/183324782.db2.gz TWRXKDQTOBAAJJ-UHFFFAOYSA-N 0 0 241.258 0.998 10 0 BCAERN c1c[nH]c(CN2CCC[C@H](n3cncn3)C2)n1 ZINC000111229510 183325999 /nfs/dbraw/zinc/32/59/99/183325999.db2.gz NSTQHDFDDPACOS-JTQLQIEISA-N 0 0 232.291 0.838 10 0 BCAERN CCCN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146467 169193031 /nfs/dbraw/zinc/19/30/31/169193031.db2.gz VFXXPCRDWVMUJP-UHFFFAOYSA-N 0 0 200.282 0.489 10 0 BCAERN CCC[NH+]1CCN(C(=O)N[C@H](C)C(=O)[O-])CC1 ZINC000042360153 169201701 /nfs/dbraw/zinc/20/17/01/169201701.db2.gz TUEOXZIJUBCWGQ-SECBINFHSA-N 0 0 243.307 0.197 10 0 BCAERN CCCNC(=O)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000124369397 169225311 /nfs/dbraw/zinc/22/53/11/169225311.db2.gz GVCZQHVYSXAWRD-DTWKUNHWSA-N 0 0 228.292 0.196 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@H]([NH3+])[C@@H](C)CC ZINC000037799342 169217830 /nfs/dbraw/zinc/21/78/30/169217830.db2.gz JEPBFYMAVKSPGP-ONGXEEELSA-N 0 0 243.351 0.344 10 0 BCAERN CCCNC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000335550910 169235427 /nfs/dbraw/zinc/23/54/27/169235427.db2.gz ILRRDFODYQITIC-SNVBAGLBSA-N 0 0 229.280 0.468 10 0 BCAERN CCCNC(=O)[C@@H](C)Nc1c(N)c(C)nn1C ZINC000049194456 169242726 /nfs/dbraw/zinc/24/27/26/169242726.db2.gz MYKWCBCKELWVFC-MRVPVSSYSA-N 0 0 239.323 0.637 10 0 BCAERN CCCNC(=O)[C@H](C)[NH2+][C@H](CCC)C(=O)[O-] ZINC000036840009 169247215 /nfs/dbraw/zinc/24/72/15/169247215.db2.gz GFLDOTMANWQOHN-DTWKUNHWSA-N 0 0 230.308 0.744 10 0 BCAERN c1nc(CNc2nnnn2-c2ccccc2)n[nH]1 ZINC000037920103 183388129 /nfs/dbraw/zinc/38/81/29/183388129.db2.gz XOERVDMZIRVRMC-UHFFFAOYSA-N 0 0 242.246 0.393 10 0 BCAERN CCC[NH2+][C@@H](COCC1CCOCC1)C(=O)[O-] ZINC000052170226 169279130 /nfs/dbraw/zinc/27/91/30/169279130.db2.gz JRHYLVATDSHGEX-NSHDSACASA-N 0 0 245.319 0.882 10 0 BCAERN CCC[NH2+][C@@](C)(CN1CCCOCC1)C(=O)[O-] ZINC000061933585 169283560 /nfs/dbraw/zinc/28/35/60/169283560.db2.gz MAGJOZHNIZLSGN-LBPRGKRZSA-N 0 0 244.335 0.552 10 0 BCAERN CCCOCCC(=O)NCCC(=O)OCC ZINC000054435497 169308555 /nfs/dbraw/zinc/30/85/55/169308555.db2.gz MLCCXIFFRUEYFS-UHFFFAOYSA-N 0 0 231.292 0.873 10 0 BCAERN CCCOCCC(=O)N1CCNC(=O)[C@@H]1CC ZINC000104134474 169308735 /nfs/dbraw/zinc/30/87/35/169308735.db2.gz IMCAGOJAVLGZRG-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000042012155 169331257 /nfs/dbraw/zinc/33/12/57/169331257.db2.gz QIWQUHRYGDWVDA-SECBINFHSA-N 0 0 248.348 0.279 10 0 BCAERN CCCS(=O)(=O)c1c(N)c(C)nn1C ZINC000036748905 169334031 /nfs/dbraw/zinc/33/40/31/169334031.db2.gz LOWGTMIAWHGKRE-UHFFFAOYSA-N 0 0 217.294 0.494 10 0 BCAERN CCC[C@@H](C)NC(=O)CN1CCN[C@@H](C)C1=O ZINC000104139496 169367147 /nfs/dbraw/zinc/36/71/47/169367147.db2.gz JOCSBCDHJZDICO-ZJUUUORDSA-N 0 0 241.335 0.112 10 0 BCAERN CCC[C@@H](C)NC(=O)C[NH2+][C@@H](C(=O)[O-])C1CC1 ZINC000054523631 169367945 /nfs/dbraw/zinc/36/79/45/169367945.db2.gz FFCASCNSGJRPMZ-LDYMZIIASA-N 0 0 242.319 0.744 10 0 BCAERN CCC[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000356473631 169383912 /nfs/dbraw/zinc/38/39/12/169383912.db2.gz NCQPDYFZQABCCM-IUCAKERBSA-N 0 0 228.292 0.054 10 0 BCAERN NC(=O)CONC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000180370918 134326510 /nfs/dbraw/zinc/32/65/10/134326510.db2.gz HYJQZSAMFZHWKW-ZJUUUORDSA-N 0 0 240.303 0.736 10 0 BCAERN CCC[C@H]1CC(=O)N([C@@H](CC)C(N)=O)C1 ZINC000013559084 169523819 /nfs/dbraw/zinc/52/38/19/169523819.db2.gz MSYKRHVOOPPJKU-IUCAKERBSA-N 0 0 212.293 0.899 10 0 BCAERN CO[C@H](C)CNS(=O)(=O)c1ccc(O)cc1 ZINC000224417323 134347395 /nfs/dbraw/zinc/34/73/95/134347395.db2.gz QSGFIMAZVBDUOA-MRVPVSSYSA-N 0 0 245.300 0.705 10 0 BCAERN CCN(C(=O)[C@@H]1CC[NH2+]C1)C(C)(C)C(=O)[O-] ZINC000062116942 169650309 /nfs/dbraw/zinc/65/03/09/169650309.db2.gz JUONPSYKEPKSAO-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CCO[C@H]1C[C@@H](NC(=O)NC)C12CCOCC2 ZINC000184706562 134368560 /nfs/dbraw/zinc/36/85/60/134368560.db2.gz UDUVNXJJOODGAS-ZJUUUORDSA-N 0 0 242.319 0.890 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)[C@H]1C ZINC000229016887 259637555 /nfs/dbraw/zinc/63/75/55/259637555.db2.gz TWFXJCHUBMADHS-UTLUCORTSA-N 0 0 224.304 0.770 10 0 BCAERN O=C(C1CCC1)N1CCO[C@H](Cn2cccn2)C1 ZINC000111076723 383827097 /nfs/dbraw/zinc/82/70/97/383827097.db2.gz AVLHZDXSCSBTAN-LBPRGKRZSA-N 0 0 249.314 0.911 10 0 BCAERN c1cnn(C[C@H]2CN(Cc3ncc[nH]3)CCO2)c1 ZINC000111229290 383844503 /nfs/dbraw/zinc/84/45/03/383844503.db2.gz PZAZCMVWISFZFJ-LLVKDONJSA-N 0 0 247.302 0.507 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2nccs2)C1 ZINC000111343533 383856534 /nfs/dbraw/zinc/85/65/34/383856534.db2.gz FQDIVWINBPQRRT-ZETCQYMHSA-N 0 0 248.329 0.476 10 0 BCAERN O=Cc1c(N2CCOCC2)nc2ccccn12 ZINC000035433086 383860626 /nfs/dbraw/zinc/86/06/26/383860626.db2.gz GDFDYTLUCIDGGD-UHFFFAOYSA-N 0 0 231.255 0.983 10 0 BCAERN COC(=O)CN1CCO[C@H](c2nccs2)C1 ZINC000111691543 383876206 /nfs/dbraw/zinc/87/62/06/383876206.db2.gz GMILNUCSXHFMPZ-QMMMGPOBSA-N 0 0 242.300 0.689 10 0 BCAERN COC(=O)CN1CCO[C@@H](c2nccs2)C1 ZINC000111691545 383876529 /nfs/dbraw/zinc/87/65/29/383876529.db2.gz GMILNUCSXHFMPZ-MRVPVSSYSA-N 0 0 242.300 0.689 10 0 BCAERN O=C(c1ccc(Cl)o1)N1CCO[C@H](CO)C1 ZINC000088093197 383877166 /nfs/dbraw/zinc/87/71/66/383877166.db2.gz KVJLDFJHZBLTJP-ZETCQYMHSA-N 0 0 245.662 0.766 10 0 BCAERN O=C(c1ccccc1)N1CCO[C@@H](CO)C1 ZINC000088093078 383878084 /nfs/dbraw/zinc/87/80/84/383878084.db2.gz WNYDFKJCTGKNFR-LLVKDONJSA-N 0 0 221.256 0.520 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1cccc(O)c1 ZINC000112466958 383926271 /nfs/dbraw/zinc/92/62/71/383926271.db2.gz GFRQZNMENOXIKT-WPRPVWTQSA-N 0 0 248.282 0.706 10 0 BCAERN CCC[C@@H]([NH2+]CCn1cccn1)C(=O)[O-] ZINC000049326082 383892361 /nfs/dbraw/zinc/89/23/61/383892361.db2.gz SVANEXYBTWASOQ-SECBINFHSA-N 0 0 211.265 0.726 10 0 BCAERN CC(C)(O)CC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000334440667 383897417 /nfs/dbraw/zinc/89/74/17/383897417.db2.gz XQUADUAIAFPCKJ-YUMQZZPRSA-N 0 0 219.256 0.079 10 0 BCAERN Cc1ccc(O)c(NC(=O)C2=NCCN2)c1 ZINC000256030973 383903300 /nfs/dbraw/zinc/90/33/00/383903300.db2.gz WLEYDZZOBQCVAO-UHFFFAOYSA-N 0 0 219.244 0.641 10 0 BCAERN [NH3+][C@@H]1CCN(Cc2csc(C(=O)[O-])n2)C1 ZINC000050242069 383986480 /nfs/dbraw/zinc/98/64/80/383986480.db2.gz JGYJJSGPULHSKQ-ZCFIWIBFSA-N 0 0 227.289 0.374 10 0 BCAERN CS[C@@H](C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112648862 383936644 /nfs/dbraw/zinc/93/66/44/383936644.db2.gz OUEWROHWMOEWMM-JGVFFNPUSA-N 0 0 240.332 0.461 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCc3ncnn3C2)[nH]n1 ZINC000112648519 383937655 /nfs/dbraw/zinc/93/76/55/383937655.db2.gz MRCLGFAZFZWWOI-MRVPVSSYSA-N 0 0 246.274 0.054 10 0 BCAERN CSCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112659173 383937741 /nfs/dbraw/zinc/93/77/41/383937741.db2.gz JXLKRQQXHACABN-MRVPVSSYSA-N 0 0 240.332 0.462 10 0 BCAERN NNC(=S)Nc1ccc2c[nH]nc2c1 ZINC000089197296 383943467 /nfs/dbraw/zinc/94/34/67/383943467.db2.gz XPWAJKCWJVXXDS-UHFFFAOYSA-N 0 0 207.262 0.723 10 0 BCAERN CC(=O)c1nn(C(C)=O)c2c1c(C)nc(C)c2O ZINC000089220066 383949691 /nfs/dbraw/zinc/94/96/91/383949691.db2.gz MQGBDPKHLNPYGB-LLVKDONJSA-N 0 0 247.254 0.480 10 0 BCAERN CCc1ccc([C@H]2CS(=O)(=O)CCN2)o1 ZINC000068576108 384000623 /nfs/dbraw/zinc/00/06/23/384000623.db2.gz DHOGAFVSULHAJC-SECBINFHSA-N 0 0 229.301 0.901 10 0 BCAERN CNS(=O)(=O)c1ccnc(Cl)c1 ZINC000038008361 384053480 /nfs/dbraw/zinc/05/34/80/384053480.db2.gz MKDITOFZKGJTMG-UHFFFAOYSA-N 0 0 206.654 0.643 10 0 BCAERN CC[C@@H](CO)NC(=O)c1ccc(N)nc1 ZINC000090414500 384048707 /nfs/dbraw/zinc/04/87/07/384048707.db2.gz CLWDGDCABGLMEX-QMMMGPOBSA-N 0 0 209.249 0.165 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(N)=O ZINC000070237165 384090078 /nfs/dbraw/zinc/09/00/78/384090078.db2.gz LMBDBGDUUMLDHQ-BDAKNGLRSA-N 0 0 229.324 0.984 10 0 BCAERN CNC(=O)N1CC[C@H](Cc2nncn2C)C1 ZINC000257184046 384055807 /nfs/dbraw/zinc/05/58/07/384055807.db2.gz SWQUFKPVSPJLMT-MRVPVSSYSA-N 0 0 223.280 0.019 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CNCC(F)(F)F ZINC000078596438 384076496 /nfs/dbraw/zinc/07/64/96/384076496.db2.gz STPNQMGICNRBKM-RITPCOANSA-N 0 0 210.199 0.663 10 0 BCAERN COC(=O)C=C1N=C(N2CCCCC2)NC1=O ZINC000072416566 384117807 /nfs/dbraw/zinc/11/78/07/384117807.db2.gz DRWRCHDZJLHUPJ-FPLPWBNLSA-N 0 0 237.259 0.855 10 0 BCAERN CCO[C@@]1(C(=O)Nc2cn[nH]c2)CCOC1 ZINC000401837144 384097093 /nfs/dbraw/zinc/09/70/93/384097093.db2.gz FNGBBBRCVPINOB-JTQLQIEISA-N 0 0 225.248 0.544 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CCSC)C1 ZINC000345496972 384100634 /nfs/dbraw/zinc/10/06/34/384100634.db2.gz YDXFODCKIITPGV-RKDXNWHRSA-N 0 0 233.333 0.348 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CCSC)C1 ZINC000345496971 384102028 /nfs/dbraw/zinc/10/20/28/384102028.db2.gz YDXFODCKIITPGV-IUCAKERBSA-N 0 0 233.333 0.348 10 0 BCAERN CCc1ccc(N(C)C(=O)C(N)=O)cc1 ZINC000039101107 384103372 /nfs/dbraw/zinc/10/33/72/384103372.db2.gz PKLVTHQALOUSIR-UHFFFAOYSA-N 0 0 206.245 0.697 10 0 BCAERN CCO[C@@H]1C[C@@H]2CS(=O)(=O)C[C@@H]2O1 ZINC000039099470 384103547 /nfs/dbraw/zinc/10/35/47/384103547.db2.gz JXSIKHOPYRAAQT-CSMHCCOUSA-N 0 0 206.263 0.183 10 0 BCAERN NN=c1[nH]c(N)nc2c(-c3ccccc3)cnn21 ZINC000072416095 384116208 /nfs/dbraw/zinc/11/62/08/384116208.db2.gz OUWVEXQALTWTRJ-UHFFFAOYSA-N 0 0 241.258 0.659 10 0 BCAERN Cn1cc([C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cn1 ZINC000116122338 384116638 /nfs/dbraw/zinc/11/66/38/384116638.db2.gz ZIOYWURKWNISBB-GHMZBOCLSA-N 0 0 249.314 0.773 10 0 BCAERN CNc1ncccc1S(=O)(=O)NC ZINC000050637979 384121976 /nfs/dbraw/zinc/12/19/76/384121976.db2.gz PKDFPXKRDNMVPI-UHFFFAOYSA-N 0 0 201.251 0.031 10 0 BCAERN CCO[C@@]1(C(=O)NCC(F)F)CCOC1 ZINC000401850014 384122524 /nfs/dbraw/zinc/12/25/24/384122524.db2.gz LIJMQHRRBBIWBA-VIFPVBQESA-N 0 0 223.219 0.563 10 0 BCAERN CN(CC1CC(O)C1)c1ncnc2c1cnn2C ZINC000091489482 384130629 /nfs/dbraw/zinc/13/06/29/384130629.db2.gz PGBUAQFBPTVUFN-UHFFFAOYSA-N 0 0 247.302 0.570 10 0 BCAERN CC(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000074773137 384141723 /nfs/dbraw/zinc/14/17/23/384141723.db2.gz OELPEMBUURJNTL-VIFPVBQESA-N 0 0 200.282 0.089 10 0 BCAERN O=C([C@H]1CCCO1)N1CCn2ccnc2C1 ZINC000074784977 384144741 /nfs/dbraw/zinc/14/47/41/384144741.db2.gz LGPOHIBFDIQUBA-SECBINFHSA-N 0 0 221.260 0.404 10 0 BCAERN COC(=O)[C@H]1CCCN1Cc1cccc(N)n1 ZINC000092368581 384175015 /nfs/dbraw/zinc/17/50/15/384175015.db2.gz KXJPWGJYOWKGIX-SNVBAGLBSA-N 0 0 235.287 0.801 10 0 BCAERN CC(C)NC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000185956840 134397303 /nfs/dbraw/zinc/39/73/03/134397303.db2.gz XHSVNZZQNSXJDF-UHFFFAOYSA-N 0 0 239.319 0.705 10 0 BCAERN Cn1ccsc1=NC(=O)CNCC1CC1 ZINC000163229394 384179947 /nfs/dbraw/zinc/17/99/47/384179947.db2.gz SRAUGPHQEJJUEG-BENRWUELSA-N 0 0 225.317 0.514 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc[nH]c2=O)c1 ZINC000117812062 384181889 /nfs/dbraw/zinc/18/18/89/384181889.db2.gz OHVGFKSRELELQM-UHFFFAOYSA-N 0 0 246.270 0.722 10 0 BCAERN COC(=O)c1ncn(C[C@H](O)C(C)(C)C)n1 ZINC000290252275 384201974 /nfs/dbraw/zinc/20/19/74/384201974.db2.gz XXZQXTPYUVNZQE-ZETCQYMHSA-N 0 0 227.264 0.472 10 0 BCAERN Cc1ccc(CN[C@@H]2CCCNC2=O)o1 ZINC000050394043 384202724 /nfs/dbraw/zinc/20/27/24/384202724.db2.gz ZBQWXIVIEPZUCI-SNVBAGLBSA-N 0 0 208.261 0.956 10 0 BCAERN CCCCOC[C@@H](O)CN1CCO[C@@H](C)C1 ZINC000227905338 134398388 /nfs/dbraw/zinc/39/83/88/134398388.db2.gz RKWHHOBKWPFMEL-RYUDHWBXSA-N 0 0 231.336 0.885 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H]1C1CC1 ZINC000363384356 384232941 /nfs/dbraw/zinc/23/29/41/384232941.db2.gz JJXZYWTZPZJSHJ-VHSXEESVSA-N 0 0 222.288 0.524 10 0 BCAERN C[C@@H](C(N)=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000173649790 384242649 /nfs/dbraw/zinc/24/26/49/384242649.db2.gz BUXNYTKBWHPBSO-WCBMZHEXSA-N 0 0 222.292 0.431 10 0 BCAERN O=C1N[C@@H](c2ccc(F)cc2)N2CCOC[C@@H]12 ZINC000093884108 384277004 /nfs/dbraw/zinc/27/70/04/384277004.db2.gz SCQLDIYCGVWNMV-WDEREUQCSA-N 0 0 236.246 0.655 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000158654221 384254565 /nfs/dbraw/zinc/25/45/65/384254565.db2.gz JXFWPDNTQJEOIJ-WCBMZHEXSA-N 0 0 236.271 0.293 10 0 BCAERN COCC(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000083550338 384311722 /nfs/dbraw/zinc/31/17/22/384311722.db2.gz JTFINIXQXKPMOY-VHSXEESVSA-N 0 0 212.293 0.328 10 0 BCAERN [NH3+][C@H](CF)[C@H](O)c1ccc(C(=O)[O-])cc1 ZINC000097758362 384283132 /nfs/dbraw/zinc/28/31/32/384283132.db2.gz ZBFGTZQTPNPMLR-RKDXNWHRSA-N 0 0 213.208 0.715 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)C[C@H]1CCCO1 ZINC000083154063 384286913 /nfs/dbraw/zinc/28/69/13/384286913.db2.gz TWBNKKDZFGJFTK-SECBINFHSA-N 0 0 249.332 0.310 10 0 BCAERN C[C@H]1C[C@H](O)CN(c2cc(CO)ccn2)C1 ZINC000401928611 384294972 /nfs/dbraw/zinc/29/49/72/384294972.db2.gz AYQAGIUODHILIW-ONGXEEELSA-N 0 0 222.288 0.781 10 0 BCAERN COC(C)(C)C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000335476818 384294969 /nfs/dbraw/zinc/29/49/69/384294969.db2.gz YTULONLLAGQKOF-RKDXNWHRSA-N 0 0 215.293 0.783 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000134265795 384342020 /nfs/dbraw/zinc/34/20/20/384342020.db2.gz GHDFJRFEKQXNAC-APPZFPTMSA-N 0 0 222.244 0.694 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)c1ccccn1 ZINC000095077680 384352321 /nfs/dbraw/zinc/35/23/21/384352321.db2.gz GPHBBEBFRUAQFA-SNVBAGLBSA-N 0 0 220.272 0.721 10 0 BCAERN NS(=O)(=O)Cc1nccn1C1CC1 ZINC000095077669 384352708 /nfs/dbraw/zinc/35/27/08/384352708.db2.gz OIDXKVPFHFPNJW-UHFFFAOYSA-N 0 0 201.251 0.007 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)c1cnccn1 ZINC000095077681 384352797 /nfs/dbraw/zinc/35/27/97/384352797.db2.gz UBFLAGGLLFSJTC-SECBINFHSA-N 0 0 221.260 0.116 10 0 BCAERN O=S(=O)(Cc1nccn1C1CC1)NC1CC1 ZINC000095077855 384353207 /nfs/dbraw/zinc/35/32/07/384353207.db2.gz SPSPXAWXCXZAQD-UHFFFAOYSA-N 0 0 241.316 0.800 10 0 BCAERN CSc1nccnc1CN1CC[C@@H](O)C1 ZINC000095076759 384353575 /nfs/dbraw/zinc/35/35/75/384353575.db2.gz KMAOULWOOHKVBI-MRVPVSSYSA-N 0 0 225.317 0.765 10 0 BCAERN O=C([O-])C[N@H+]1CCC2(C1)CCC(CO)CC2 ZINC000095078461 384355308 /nfs/dbraw/zinc/35/53/08/384355308.db2.gz IWDYNXPHMGEMQT-UHFFFAOYSA-N 0 0 227.304 0.946 10 0 BCAERN O=C(CN1CC[C@H](CO)C1)c1nccs1 ZINC000095078673 384356157 /nfs/dbraw/zinc/35/61/57/384356157.db2.gz ZRHVQLMKDSKBNL-QMMMGPOBSA-N 0 0 226.301 0.640 10 0 BCAERN O=C([O-])[C@H]1CN(C(=O)c2cccs2)CC[NH2+]1 ZINC000095078109 384356330 /nfs/dbraw/zinc/35/63/30/384356330.db2.gz LZILFQMZIPXIJU-SSDOTTSWSA-N 0 0 240.284 0.247 10 0 BCAERN O=C(CN1CCC(CO)CC1)c1cnccn1 ZINC000095078672 384356731 /nfs/dbraw/zinc/35/67/31/384356731.db2.gz GHHAGUIGJIRGHH-UHFFFAOYSA-N 0 0 235.287 0.364 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CC[C@@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095088872 384360409 /nfs/dbraw/zinc/36/04/09/384360409.db2.gz FLVQVZMDVCUHKZ-HOTUBEGUSA-N 0 0 240.303 0.437 10 0 BCAERN CCO[C@H]1C[NH2+]C[C@H](CCC(=O)[O-])C1 ZINC000095347927 384368048 /nfs/dbraw/zinc/36/80/48/384368048.db2.gz YLRPSXABHRJJHI-RKDXNWHRSA-N 0 0 201.266 0.866 10 0 BCAERN Nc1ccc2c(c1)S(=O)(=O)N=CN2C1CC1 ZINC000166848572 384372553 /nfs/dbraw/zinc/37/25/53/384372553.db2.gz UADFHWQBOFMNLF-UHFFFAOYSA-N 0 0 237.284 0.968 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)cc1 ZINC000075529594 384329086 /nfs/dbraw/zinc/32/90/86/384329086.db2.gz SGCPJXBXLDQQOK-XCBNKYQSSA-N 0 0 218.256 0.924 10 0 BCAERN Cc1[nH]c2[nH]c(=O)c(C=O)c(N)c2c1C ZINC000095937276 384416560 /nfs/dbraw/zinc/41/65/60/384416560.db2.gz CKBGJURGGKJTHU-UHFFFAOYSA-N 0 0 205.217 0.868 10 0 BCAERN [NH3+]CCc1c2ccc[nH]c-2nc1C(=O)[O-] ZINC000095937119 384416950 /nfs/dbraw/zinc/41/69/50/384416950.db2.gz UMXBBOIAFIDYPM-UHFFFAOYSA-N 0 0 205.217 0.762 10 0 BCAERN C[C@@H]1O[C@]2(C[S@@]1=O)CN1CCC2CC1 ZINC000013886703 384378556 /nfs/dbraw/zinc/37/85/56/384378556.db2.gz CFUGNFXJXCPICM-IPURGOFSSA-N 0 0 215.318 0.576 10 0 in-vitro BCAERN CC[C@H]1C(=O)NCCN1C(=O)OC(C)C ZINC000082476934 384425871 /nfs/dbraw/zinc/42/58/71/384425871.db2.gz HTBLXZXBVBWMNF-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN CCCNC(=O)NC[C@@H](C)N1CCOCC1 ZINC000047676724 384462002 /nfs/dbraw/zinc/46/20/02/384462002.db2.gz GCDNVHRQPTZZDN-SNVBAGLBSA-N 0 0 229.324 0.416 10 0 BCAERN Cn1nccc1C(=O)N[C@@H]1CCCCC[C@H]1O ZINC000135899712 384470404 /nfs/dbraw/zinc/47/04/04/384470404.db2.gz MITGTHSMSQRWJA-MWLCHTKSSA-N 0 0 237.303 0.844 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1c[nH]cn1 ZINC000096767720 384476503 /nfs/dbraw/zinc/47/65/03/384476503.db2.gz OOVXDMIEDSNRHQ-VIFPVBQESA-N 0 0 237.259 0.577 10 0 BCAERN CO[C@]1(C(=O)N(C)C(C)C)CCOC1 ZINC000335749297 384493861 /nfs/dbraw/zinc/49/38/61/384493861.db2.gz QTHGLCAYPNWTBU-SNVBAGLBSA-N 0 0 201.266 0.659 10 0 BCAERN O=C(C1CC(=O)C1)N1CCC[C@H](n2cncn2)C1 ZINC000136959043 384514298 /nfs/dbraw/zinc/51/42/98/384514298.db2.gz TZKYVEARXXSUJE-JTQLQIEISA-N 0 0 248.286 0.421 10 0 BCAERN C[C@@H](NC(=O)Nc1ncnn1C)[C@H]1CCCO1 ZINC000161733413 384521043 /nfs/dbraw/zinc/52/10/43/384521043.db2.gz JTWNFGOMWXIULF-HTQZYQBOSA-N 0 0 239.279 0.504 10 0 BCAERN Cn1cc([C@@H]2CCCN2CC(N)=O)cn1 ZINC000264032179 384521776 /nfs/dbraw/zinc/52/17/76/384521776.db2.gz ASJNNLOMDMSIFM-VIFPVBQESA-N 0 0 208.265 0.042 10 0 BCAERN CCOC(=O)[C@H]1CCCN(C(N)=O)CC1 ZINC000261027589 384545449 /nfs/dbraw/zinc/54/54/49/384545449.db2.gz ZIZMESUKZLFVOS-QMMMGPOBSA-N 0 0 214.265 0.730 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1[NH2+]Cc1cncn1C ZINC000309733710 384571140 /nfs/dbraw/zinc/57/11/40/384571140.db2.gz BTMODAKAXNFMSB-WPRPVWTQSA-N 0 0 222.292 0.177 10 0 BCAERN COC(=O)C[C@@H](OC(F)F)C(=O)OC ZINC000098095472 384590960 /nfs/dbraw/zinc/59/09/60/384590960.db2.gz FGLLQRDNAPGJMA-SCSAIBSYSA-N 0 0 212.148 0.330 10 0 BCAERN C[C@H](O)CNC(=O)N(C)CC(F)(F)F ZINC000337054540 384604168 /nfs/dbraw/zinc/60/41/68/384604168.db2.gz ANMYFVGACABNKE-YFKPBYRVSA-N 0 0 214.187 0.571 10 0 BCAERN CCN(CC(F)F)C(=O)[C@@]1(OC)CCOC1 ZINC000355850592 384607421 /nfs/dbraw/zinc/60/74/21/384607421.db2.gz XIZCNCAIVMZYAG-SNVBAGLBSA-N 0 0 237.246 0.906 10 0 BCAERN COC[C@H](C)C(=O)N(C)CCCC(=O)OC ZINC000103363728 384609828 /nfs/dbraw/zinc/60/98/28/384609828.db2.gz ZIPQAGTWCSMXGO-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN CC[C@H](NC(=O)CCC(C)(F)F)C(N)=O ZINC000643865877 384620597 /nfs/dbraw/zinc/62/05/97/384620597.db2.gz WZQGFPBOILRBAS-LURJTMIESA-N 0 0 222.235 0.802 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000103426261 384622145 /nfs/dbraw/zinc/62/21/45/384622145.db2.gz SATVIVWENPBZMW-IVZWLZJFSA-N 0 0 215.293 0.905 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)C ZINC000103428791 384623035 /nfs/dbraw/zinc/62/30/35/384623035.db2.gz PCVYMYJMRDBNKT-ZJUUUORDSA-N 0 0 242.319 0.348 10 0 BCAERN COC[C@H](C)C(=O)NCCCN1CCOCC1 ZINC000103426357 384624084 /nfs/dbraw/zinc/62/40/84/384624084.db2.gz RILOISQAYCHOAR-NSHDSACASA-N 0 0 244.335 0.107 10 0 BCAERN CC[C@H](O)CCCNC(=O)[C@@]1(OC)CCOC1 ZINC000356313900 384625715 /nfs/dbraw/zinc/62/57/15/384625715.db2.gz YTRUHPFULZQRQL-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H](O)C1 ZINC000103429950 384626277 /nfs/dbraw/zinc/62/62/77/384626277.db2.gz WGWCBCCVGJPLEH-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@H]1CN(CCCS(C)(=O)=O)CCS1 ZINC000171685836 384628560 /nfs/dbraw/zinc/62/85/60/384628560.db2.gz FXRZPUYWZPTOHV-VIFPVBQESA-N 0 0 237.390 0.858 10 0 BCAERN O=C([O-])[C@H]1CC[C@@]2(CC[N@@H+](CCO)C2)C1 ZINC000100283081 384630769 /nfs/dbraw/zinc/63/07/69/384630769.db2.gz PVXFVGNZJZGZRR-GXSJLCMTSA-N 0 0 213.277 0.556 10 0 BCAERN COC[C@@H](O)CNc1nc(C)nc(C)c1F ZINC000309854656 384670755 /nfs/dbraw/zinc/67/07/55/384670755.db2.gz KCEHZIBLOVFAFH-QMMMGPOBSA-N 0 0 229.255 0.652 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCc2c[nH]c(=O)[nH]2)O1 ZINC000379796562 384671804 /nfs/dbraw/zinc/67/18/04/384671804.db2.gz OULDPDJLFLVVSN-HTRCEHHLSA-N 0 0 225.248 0.299 10 0 BCAERN CC/C=C/CCN1CCOC[C@H]1C(N)=O ZINC000184708996 384640990 /nfs/dbraw/zinc/64/09/90/384640990.db2.gz IBNOLABRDIANCL-FSIBCCDJSA-N 0 0 212.293 0.529 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000335913409 384676690 /nfs/dbraw/zinc/67/66/90/384676690.db2.gz XHAXUWPWWVMTON-RKDXNWHRSA-N 0 0 212.293 0.816 10 0 BCAERN O=S(=O)(NC1CC1)C1CCOCC1 ZINC000082419097 384682420 /nfs/dbraw/zinc/68/24/20/384682420.db2.gz HEOQSPLSWOINSX-UHFFFAOYSA-N 0 0 205.279 0.247 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Nc1cccn(C)c1=O ZINC000173495090 384685532 /nfs/dbraw/zinc/68/55/32/384685532.db2.gz WSJYNFNQYORQNK-APPZFPTMSA-N 0 0 221.260 0.915 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC(F)(F)CO)O1 ZINC000183876099 384696173 /nfs/dbraw/zinc/69/61/73/384696173.db2.gz PAJLCCBFOUESMU-BQBZGAKWSA-N 0 0 223.219 0.298 10 0 BCAERN OC[C@H]1CN(c2ccncc2Cl)CCO1 ZINC000086831485 384696149 /nfs/dbraw/zinc/69/61/49/384696149.db2.gz NCPHSGLHVNVZAH-MRVPVSSYSA-N 0 0 228.679 0.933 10 0 BCAERN Cc1nc(Cl)cc(N2CCO[C@@H](CO)C2)n1 ZINC000086831501 384697022 /nfs/dbraw/zinc/69/70/22/384697022.db2.gz ALFOWLFJZQQHHB-MRVPVSSYSA-N 0 0 243.694 0.636 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000335923739 384711518 /nfs/dbraw/zinc/71/15/18/384711518.db2.gz UAMWEFXAQBLEDZ-RKDXNWHRSA-N 0 0 236.271 0.985 10 0 BCAERN CC[NH+](CC)[C@H]1CCCCN(CC(=O)[O-])C1=O ZINC000643871721 384720409 /nfs/dbraw/zinc/72/04/09/384720409.db2.gz GORQWKFKTHIQDC-JTQLQIEISA-N 0 0 242.319 0.794 10 0 BCAERN CCN(C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000105281760 384778624 /nfs/dbraw/zinc/77/86/24/384778624.db2.gz CUAWPURSDOLHQG-NSHDSACASA-N 0 0 241.335 0.511 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H]1CCSC1 ZINC000308453987 384728309 /nfs/dbraw/zinc/72/83/09/384728309.db2.gz FKXHCRXBANUFBU-JGVFFNPUSA-N 0 0 203.307 0.891 10 0 BCAERN OC[C@H]1CN(c2ncccc2F)CCO1 ZINC000087100307 384740364 /nfs/dbraw/zinc/74/03/64/384740364.db2.gz JYIOTMTYPGXZRS-MRVPVSSYSA-N 0 0 212.224 0.418 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000648156483 384749028 /nfs/dbraw/zinc/74/90/28/384749028.db2.gz JSMFODAXDIEZGQ-YTWAJWBKSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@@H](O)CCNc1nc2n[nH]cc2c(=O)[nH]1 ZINC000309972665 384752793 /nfs/dbraw/zinc/75/27/93/384752793.db2.gz QHJRONJSCUCBIC-RXMQYKEDSA-N 0 0 223.236 0.241 10 0 BCAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C(F)=C(C)C)C1 ZINC000583619179 384834046 /nfs/dbraw/zinc/83/40/46/384834046.db2.gz OBCUUETXAYDDHM-YUMQZZPRSA-N 0 0 244.266 0.351 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643684796 384785976 /nfs/dbraw/zinc/78/59/76/384785976.db2.gz VNKVPWVYTBTKLV-VWYCJHECSA-N 0 0 226.320 0.527 10 0 BCAERN NCc1ncn(-c2ncccc2Cl)n1 ZINC000061843228 384788808 /nfs/dbraw/zinc/78/88/08/384788808.db2.gz NTHOJBAEKWYFOB-UHFFFAOYSA-N 0 0 209.640 0.774 10 0 BCAERN O=C(c1nc2ccccc2[nH]1)N1CC(O)C1 ZINC000146344538 384794818 /nfs/dbraw/zinc/79/48/18/384794818.db2.gz DYKIRQSJPJYGHZ-UHFFFAOYSA-N 0 0 217.228 0.380 10 0 BCAERN Cc1ccoc1CN[C@@H]1CCCNC1=O ZINC000126736356 384798676 /nfs/dbraw/zinc/79/86/76/384798676.db2.gz VOXVHZCIKYINPN-SECBINFHSA-N 0 0 208.261 0.956 10 0 BCAERN COC(=O)CN(C)C[C@@H]1CCC[C@H](O)C1 ZINC000379892943 384801093 /nfs/dbraw/zinc/80/10/93/384801093.db2.gz BFICENUNJDHIDH-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)CSCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000105722751 384803714 /nfs/dbraw/zinc/80/37/14/384803714.db2.gz MKFXXTXIAORYAK-JGVFFNPUSA-N 0 0 246.332 0.600 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000306696859 384804029 /nfs/dbraw/zinc/80/40/29/384804029.db2.gz YFUGHCGLGYYKAV-CIUDSAMLSA-N 0 0 219.306 0.039 10 0 BCAERN O=C(NCC1CC(O)C1)c1cccc(O)c1 ZINC000084446548 384871018 /nfs/dbraw/zinc/87/10/18/384871018.db2.gz JAAJRDURLULNGM-UHFFFAOYSA-N 0 0 221.256 0.893 10 0 BCAERN Cc1ccc(CN2C(=O)C[C@H](N)C2=O)cc1 ZINC000104666289 384839278 /nfs/dbraw/zinc/83/92/78/384839278.db2.gz AAYMEVQOJVYGNQ-JTQLQIEISA-N 0 0 218.256 0.581 10 0 BCAERN CCO[C@]1(C(=O)NCCC(C)(C)O)CCOC1 ZINC000401546546 384844099 /nfs/dbraw/zinc/84/40/99/384844099.db2.gz LZKSIVPWCREREU-GFCCVEGCSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@@]1(C(=O)N(C)[C@@H]2CCSC2)CCOC1 ZINC000336037605 384844821 /nfs/dbraw/zinc/84/48/21/384844821.db2.gz SBWJXOVQNAVSAS-KOLCDFICSA-N 0 0 245.344 0.756 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](CO)C(C)C)CCOC1 ZINC000401549170 384847672 /nfs/dbraw/zinc/84/76/72/384847672.db2.gz NZSISOLDZJHPBL-ZYHUDNBSSA-N 0 0 245.319 0.315 10 0 BCAERN C[C@H](NC(N)=O)C(=O)N[C@@H]1COc2ccccc21 ZINC000186573774 384855833 /nfs/dbraw/zinc/85/58/33/384855833.db2.gz KUCQQZYRMHOCSS-IONNQARKSA-N 0 0 249.270 0.293 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)C[C@H](C)O)CCOC1 ZINC000401556177 384862720 /nfs/dbraw/zinc/86/27/20/384862720.db2.gz SZNFZDVNXNCZFZ-JBLDHEPKSA-N 0 0 245.319 0.458 10 0 BCAERN C[C@H]1C[C@H]1Nc1nn2c(nccc2=O)s1 ZINC000301150029 384862966 /nfs/dbraw/zinc/86/29/66/384862966.db2.gz JMWCHQVLKFJXCC-NTSWFWBYSA-N 0 0 222.273 0.971 10 0 BCAERN CCN(C)C(=O)NC[C@H](C)N1CCOCC1 ZINC000101786304 384866050 /nfs/dbraw/zinc/86/60/50/384866050.db2.gz LXPWBNPIKLSUKW-JTQLQIEISA-N 0 0 229.324 0.368 10 0 BCAERN CCC[C@@H](SC[C@@H](O)CO)C(=O)OCC ZINC000147965169 384866570 /nfs/dbraw/zinc/86/65/70/384866570.db2.gz IYFUCRNGMKEOHT-DTWKUNHWSA-N 0 0 236.333 0.805 10 0 BCAERN OC[C@@H]1CN(Cc2nnsc2Cl)CCO1 ZINC000086831534 384890418 /nfs/dbraw/zinc/89/04/18/384890418.db2.gz KAJJAMPIQOZWQQ-LURJTMIESA-N 0 0 249.723 0.385 10 0 BCAERN C[C@@H](NC(=O)c1c[nH]c(=S)[nH]1)[C@@H]1CCCO1 ZINC000186886663 384890952 /nfs/dbraw/zinc/89/09/52/384890952.db2.gz URPZTTMZOZHWHD-SVRRBLITSA-N 0 0 241.316 0.996 10 0 BCAERN Brc1noc([C@@H]2COCCO2)n1 ZINC000156573344 384896534 /nfs/dbraw/zinc/89/65/34/384896534.db2.gz QZSYALMXOKCRDL-BYPYZUCNSA-N 0 0 235.037 0.920 10 0 BCAERN O=C1N[C@H]2NC(=O)N(Cc3ccccc3)[C@@H]2N1 ZINC000148660577 384897147 /nfs/dbraw/zinc/89/71/47/384897147.db2.gz IVLKGZWCBQYQIC-IUCAKERBSA-N 0 0 232.243 0.177 10 0 BCAERN Cc1ccnc(N[C@H]2CCC[C@@H]2C(N)=O)n1 ZINC000301658810 384908729 /nfs/dbraw/zinc/90/87/29/384908729.db2.gz LYYCQXJKCNLOPK-IUCAKERBSA-N 0 0 220.276 0.851 10 0 BCAERN CO[N-]C(=O)[C@H](Cc1ccccc1)[NH+](C)C ZINC000106456969 384915500 /nfs/dbraw/zinc/91/55/00/384915500.db2.gz JFQXESMAHKAVPN-NSHDSACASA-N 0 0 222.288 0.837 10 0 BCAERN C[C@@H](NC(=O)c1cnn(C)c1)[C@H]1CCCO1 ZINC000027872372 384918388 /nfs/dbraw/zinc/91/83/88/384918388.db2.gz PBCZSHZVGXMWQA-PSASIEDQSA-N 0 0 223.276 0.717 10 0 BCAERN Cc1nnc(NC[C@H]2CN3CCN2CC3)s1 ZINC000301779976 384920279 /nfs/dbraw/zinc/92/02/79/384920279.db2.gz MZZVMAKVQBJKHZ-VIFPVBQESA-N 0 0 239.348 0.258 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1ncnc2n[nH]cc21 ZINC000301857219 384934997 /nfs/dbraw/zinc/93/49/97/384934997.db2.gz BFGIRWNJAJPFKH-XPUUQOCRSA-N 0 0 219.248 0.942 10 0 BCAERN O=c1ccc2ccc(F)c(Br)c2[nH]1 ZINC000085343569 384938000 /nfs/dbraw/zinc/93/80/00/384938000.db2.gz NYPKTAROALDUBN-UHFFFAOYSA-N 0 0 242.047 0.919 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccc[nH]2)C1 ZINC000309305479 384948181 /nfs/dbraw/zinc/94/81/81/384948181.db2.gz VMGZZGMXDUQWFQ-IUCAKERBSA-N 0 0 224.260 0.237 10 0 BCAERN C[C@@H](Nc1nccnc1N(C)C)[C@H](C)CO ZINC000302201511 384971445 /nfs/dbraw/zinc/97/14/45/384971445.db2.gz SIVBCNAWHDEWIP-RKDXNWHRSA-N 0 0 224.308 0.971 10 0 BCAERN Cc1cncc(NCc2ncnn2C)n1 ZINC000302145018 384973514 /nfs/dbraw/zinc/97/35/14/384973514.db2.gz IZJGTGNSIGUYDH-UHFFFAOYSA-N 0 0 204.237 0.526 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCc2cc[nH]n2)O1 ZINC000087917311 384985955 /nfs/dbraw/zinc/98/59/55/384985955.db2.gz RMUSQHHOLOZAAB-IONNQARKSA-N 0 0 209.249 0.593 10 0 BCAERN Cc1csc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)n1 ZINC000175996951 384990858 /nfs/dbraw/zinc/99/08/58/384990858.db2.gz TUSQSEVLHFHTLH-CAHLUQPWSA-N 0 0 239.300 0.915 10 0 BCAERN CS(=O)(=O)c1ccc(-c2nc(N)n[nH]2)cc1 ZINC000019407545 384999378 /nfs/dbraw/zinc/99/93/78/384999378.db2.gz SMBYWWBPAVGBOO-UHFFFAOYSA-N 0 0 238.272 0.457 10 0 BCAERN CC(C)OCCCSC[C@@H](O)CO ZINC000177431952 385020953 /nfs/dbraw/zinc/02/09/53/385020953.db2.gz FUUPQYFWPZNBPR-VIFPVBQESA-N 0 0 208.323 0.888 10 0 BCAERN COCC[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000300910052 385051698 /nfs/dbraw/zinc/05/16/98/385051698.db2.gz RWPBMWKFSHAMTI-AXFHLTTASA-N 0 0 229.320 0.936 10 0 BCAERN OC[C@@H]1CN(c2cccc(F)n2)CCO1 ZINC000086831446 385052580 /nfs/dbraw/zinc/05/25/80/385052580.db2.gz MHZIHCMHHIHHJB-QMMMGPOBSA-N 0 0 212.224 0.418 10 0 BCAERN O=C(Nc1ccccc1)N[C@H]1CCOC[C@@H]1O ZINC000626183272 385068656 /nfs/dbraw/zinc/06/86/56/385068656.db2.gz YZJIKZGPPOPDCK-QWRGUYRKSA-N 0 0 236.271 0.958 10 0 BCAERN Cc1cnc(NC[C@@H]2CN3CCN2CC3)s1 ZINC000302907689 385023837 /nfs/dbraw/zinc/02/38/37/385023837.db2.gz XUASGKPJYKKIAW-SNVBAGLBSA-N 0 0 238.360 0.863 10 0 BCAERN NS(=O)(=O)CCc1ccc(F)c(F)c1 ZINC000156961433 385027043 /nfs/dbraw/zinc/02/70/43/385027043.db2.gz FGQLWYMEZRPVMZ-UHFFFAOYSA-N 0 0 221.228 0.796 10 0 BCAERN O=C1NC[C@H](c2ccc3c(c2)OCCO3)N1 ZINC000039186642 385030891 /nfs/dbraw/zinc/03/08/91/385030891.db2.gz PQNBMLAITGJXCA-MRVPVSSYSA-N 0 0 220.228 0.812 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1ccnn1C ZINC000188296122 385036031 /nfs/dbraw/zinc/03/60/31/385036031.db2.gz UEDVIEGQQWRSSR-ONGXEEELSA-N 0 0 237.303 0.851 10 0 BCAERN O=C(c1ccsc1)N1CCO[C@H](CO)C1 ZINC000088093277 385038985 /nfs/dbraw/zinc/03/89/85/385038985.db2.gz XINPFWUTVMBUNP-VIFPVBQESA-N 0 0 227.285 0.581 10 0 BCAERN Cc1cccc(N2CCO[C@@H](CO)C2)n1 ZINC000088093853 385040404 /nfs/dbraw/zinc/04/04/04/385040404.db2.gz LKSSJJQSYGLOAN-SNVBAGLBSA-N 0 0 208.261 0.588 10 0 BCAERN Cc1cc(C)nc(NC[C@@H]2CN(C)CCO2)n1 ZINC000108945429 385119219 /nfs/dbraw/zinc/11/92/19/385119219.db2.gz FEIKIDYMIVVFJL-LLVKDONJSA-N 0 0 236.319 0.836 10 0 BCAERN Nc1cc(C2CCOCC2)nn1CCO ZINC000061672542 385130082 /nfs/dbraw/zinc/13/00/82/385130082.db2.gz VKWURJSUZMZYRF-UHFFFAOYSA-N 0 0 211.265 0.352 10 0 BCAERN NCc1ncn(Cc2cccc(F)c2)n1 ZINC000061842916 385142383 /nfs/dbraw/zinc/14/23/83/385142383.db2.gz PZSATIXEELRBEJ-UHFFFAOYSA-N 0 0 206.224 0.924 10 0 BCAERN CCO[C@@]1(C(=O)N(C)C[C@@H](C)O)CCOC1 ZINC000401635381 385090382 /nfs/dbraw/zinc/09/03/82/385090382.db2.gz GXWMEQIKHPSKEF-KOLCDFICSA-N 0 0 231.292 0.021 10 0 BCAERN CCO[C@@]1(C(=O)NCCCOC)CCOC1 ZINC000401635899 385091359 /nfs/dbraw/zinc/09/13/59/385091359.db2.gz HHCKWLXLBDLZAZ-NSHDSACASA-N 0 0 231.292 0.335 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2ncnn2C)O1 ZINC000157494712 385198994 /nfs/dbraw/zinc/19/89/94/385198994.db2.gz KUMCKMGWEARIAT-RQJHMYQMSA-N 0 0 210.237 0.321 10 0 BCAERN CN(C)C(=O)CN1CC[C@H](Oc2cccnc2)C1 ZINC000152343925 385143951 /nfs/dbraw/zinc/14/39/51/385143951.db2.gz CCGKIBSIUCMLLT-LBPRGKRZSA-N 0 0 249.314 0.623 10 0 BCAERN CCO[C@]1(C(=O)NCC[C@@H](C)O)CCOC1 ZINC000401656912 385147946 /nfs/dbraw/zinc/14/79/46/385147946.db2.gz SNBOCAWXWBJNFI-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](CC)CO)CCOC1 ZINC000401659192 385148386 /nfs/dbraw/zinc/14/83/86/385148386.db2.gz UFGAPJMVRJFKMF-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN CCO[C@]1(C(=O)N2CCOCC2)CCOC1 ZINC000401667063 385177735 /nfs/dbraw/zinc/17/77/35/385177735.db2.gz XVWBVOGRIIVDJN-LLVKDONJSA-N 0 0 229.276 0.041 10 0 BCAERN CCO[C@]1(C(=O)N(CC)CCCO)CCOC1 ZINC000401684075 385210796 /nfs/dbraw/zinc/21/07/96/385210796.db2.gz ALYMJBLTZRVNPI-GFCCVEGCSA-N 0 0 245.319 0.413 10 0 BCAERN CCO[C@]1(C(=O)NCCF)CCOC1 ZINC000401688895 385212833 /nfs/dbraw/zinc/21/28/33/385212833.db2.gz OXZBKUUQOLBTGN-SECBINFHSA-N 0 0 205.229 0.268 10 0 BCAERN CCS(=O)(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000306863044 385219224 /nfs/dbraw/zinc/21/92/24/385219224.db2.gz ICQSXLDRJVNSCC-SFYZADRCSA-N 0 0 207.295 0.039 10 0 BCAERN CS(=O)(=O)c1ccc2cc[nH]c(=O)c2c1 ZINC000033358952 385223589 /nfs/dbraw/zinc/22/35/89/385223589.db2.gz SGXYOKDPQOBLBS-UHFFFAOYSA-N 0 0 223.253 0.932 10 0 BCAERN O=C(Nc1nccs1)[C@H]1CNC(=O)C1 ZINC000110341370 385229411 /nfs/dbraw/zinc/22/94/11/385229411.db2.gz WWQSYNZKXSSEGI-RXMQYKEDSA-N 0 0 211.246 0.218 10 0 BCAERN O=C(NCCc1ccc(O)cc1)[C@H]1CNC(=O)C1 ZINC000110367810 385232819 /nfs/dbraw/zinc/23/28/19/385232819.db2.gz UYIGEISWKKUEPB-SNVBAGLBSA-N 0 0 248.282 0.187 10 0 BCAERN CCOc1cc(C#N)c(C(N)=O)cc1C=O ZINC000575647174 385233943 /nfs/dbraw/zinc/23/39/43/385233943.db2.gz YWEIORAVWWPAPE-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CO[C@@H](C)CN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000343948738 385240734 /nfs/dbraw/zinc/24/07/34/385240734.db2.gz KCFYVRNOXWHVLG-GXSJLCMTSA-N 0 0 231.292 0.285 10 0 BCAERN C[C@@H]1OCC[C@]1(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300694254 385307280 /nfs/dbraw/zinc/30/72/80/385307280.db2.gz QONSZNVUUOQYGX-JPYZYGQNSA-N 0 0 239.315 0.689 10 0 BCAERN CC(C)(CC(N)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300694004 385308221 /nfs/dbraw/zinc/30/82/21/385308221.db2.gz PLHFVVQCCVXFFC-AYMMMOKOSA-N 0 0 224.304 0.803 10 0 BCAERN O=C1NCCS(=O)(=O)[C@@H]1c1ccccc1 ZINC000238645498 385259206 /nfs/dbraw/zinc/25/92/06/385259206.db2.gz GXAOFLWLQKDKON-SECBINFHSA-N 0 0 225.269 0.272 10 0 BCAERN O=C([O-])[C@@H]1CCC[C@H]1[N@@H+]1CCCOCC1 ZINC000062757085 385261508 /nfs/dbraw/zinc/26/15/08/385261508.db2.gz VPTFQYQTLKSMJW-NXEZZACHSA-N 0 0 213.277 0.962 10 0 BCAERN CC(C)C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177609785 385265626 /nfs/dbraw/zinc/26/56/26/385265626.db2.gz QCIHPYZANGRQRP-MRVPVSSYSA-N 0 0 208.265 0.885 10 0 BCAERN CSCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177601053 385267083 /nfs/dbraw/zinc/26/70/83/385267083.db2.gz JRCTUIMWBHWXQF-ZETCQYMHSA-N 0 0 226.305 0.592 10 0 BCAERN Cc1cnn([C@H]2CCC[N@H+](CCO)C2)c1 ZINC000177713464 385277237 /nfs/dbraw/zinc/27/72/37/385277237.db2.gz MXYFOESACWFZMH-NSHDSACASA-N 0 0 209.293 0.821 10 0 BCAERN C[NH+](C)C1(C(=O)[O-])CCN(C2CC2)CC1 ZINC000259338325 385284337 /nfs/dbraw/zinc/28/43/37/385284337.db2.gz NQQUKOWMEQGWOK-UHFFFAOYSA-N 0 0 212.293 0.630 10 0 BCAERN OC[C@@H]1CN(Cc2nc3ccccc3o2)C[C@H]1O ZINC000316548932 385301259 /nfs/dbraw/zinc/30/12/59/385301259.db2.gz RLYUUWARYQNUCV-GXSJLCMTSA-N 0 0 248.282 0.613 10 0 BCAERN Cc1nccnc1NCC(F)(F)CN ZINC000164933617 385332973 /nfs/dbraw/zinc/33/29/73/385332973.db2.gz UAHCXTJHHIGFHO-UHFFFAOYSA-N 0 0 202.208 0.791 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)O[C@@H](C)C2)n1C ZINC000180306385 385389077 /nfs/dbraw/zinc/38/90/77/385389077.db2.gz WSQFYPZGBZMPFE-AOOOYVTPSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@@H](NC(=O)c1cn(C)cn1)[C@H]1CCCO1 ZINC000178190457 385343827 /nfs/dbraw/zinc/34/38/27/385343827.db2.gz QXRUUROKLATPQK-PSASIEDQSA-N 0 0 223.276 0.717 10 0 BCAERN C[C@@H](O)CN1CCO[C@H](c2nccs2)C1 ZINC000192981088 385378004 /nfs/dbraw/zinc/37/80/04/385378004.db2.gz MVGJLZHJAKDKGN-BDAKNGLRSA-N 0 0 228.317 0.897 10 0 BCAERN C[NH+](C)[C@H]1CCN(C(=O)c2c[nH]c(=S)[nH]2)C1 ZINC000193077464 385382388 /nfs/dbraw/zinc/38/23/88/385382388.db2.gz FYWHGGBFPFVVMF-ZETCQYMHSA-N 0 0 240.332 0.475 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000110356264 385413093 /nfs/dbraw/zinc/41/30/93/385413093.db2.gz XYCGSDPCDNLRQB-BDAKNGLRSA-N 0 0 212.293 0.673 10 0 BCAERN CC(C)[C@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110368031 385413443 /nfs/dbraw/zinc/41/34/43/385413443.db2.gz NCIQEATYGMTQKN-IUCAKERBSA-N 0 0 212.293 0.625 10 0 BCAERN C/C(=C/c1c(Br)nnn1C)CO ZINC000308122657 385457646 /nfs/dbraw/zinc/45/76/46/385457646.db2.gz RNNUGPNVFPMGKW-HYXAFXHYSA-N 0 0 232.081 0.973 10 0 BCAERN Nc1ccnc(CN2CC[N@@H+]3CCC[C@@H]3C2)n1 ZINC000179214596 385452175 /nfs/dbraw/zinc/45/21/75/385452175.db2.gz NPAMDAPOYDMHDE-SNVBAGLBSA-N 0 0 233.319 0.339 10 0 BCAERN Cc1cnn(CCNC(=O)NCCCCO)c1 ZINC000194450612 385435500 /nfs/dbraw/zinc/43/55/00/385435500.db2.gz CQKCXJBAWPZZHS-UHFFFAOYSA-N 0 0 240.307 0.263 10 0 BCAERN CC(=O)N(C)CC(=O)Nc1ccc(=O)[nH]c1 ZINC000291369826 385466459 /nfs/dbraw/zinc/46/64/59/385466459.db2.gz WCDYRKDWOOGBQW-UHFFFAOYSA-N 0 0 223.232 0.204 10 0 BCAERN CC[C@](C)(O)CN[C@H](C)c1ncn(C)n1 ZINC000309212718 385481995 /nfs/dbraw/zinc/48/19/95/385481995.db2.gz TVQFIDDZUSTYAT-SCZZXKLOSA-N 0 0 212.297 0.627 10 0 BCAERN CCC[C@@H](NC(=O)[C@@]1(C)CCC[NH2+]C1)C(=O)[O-] ZINC000062858695 134450995 /nfs/dbraw/zinc/45/09/95/134450995.db2.gz LCBVXMHUHOIZAX-SKDRFNHKSA-N 0 0 242.319 0.746 10 0 BCAERN O=C([O-])[C@H]1C[N@@H+](C2CSC2)CCS1 ZINC000257788705 385495420 /nfs/dbraw/zinc/49/54/20/385495420.db2.gz KVJNDQMSAZNJMF-SSDOTTSWSA-N 0 0 219.331 0.604 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)o1 ZINC000282080283 385496335 /nfs/dbraw/zinc/49/63/35/385496335.db2.gz LLJFNNJRILTQQU-BDAKNGLRSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccco1 ZINC000282086595 385499784 /nfs/dbraw/zinc/49/97/84/385499784.db2.gz LTQZWGGQZSHDCW-JGVFFNPUSA-N 0 0 222.244 0.677 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)co1 ZINC000282147318 385509275 /nfs/dbraw/zinc/50/92/75/385509275.db2.gz PHNHZMVINNSINE-WPRPVWTQSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)co1 ZINC000282147314 385510134 /nfs/dbraw/zinc/51/01/34/385510134.db2.gz PHNHZMVINNSINE-PSASIEDQSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000282179863 385514716 /nfs/dbraw/zinc/51/47/16/385514716.db2.gz MXDYENYXIYEIFJ-IONNQARKSA-N 0 0 236.275 0.115 10 0 BCAERN CC(C)c1nc(=NC[C@@H]2C[NH2+]C[C@H]2O)s[n-]1 ZINC000643040216 385542641 /nfs/dbraw/zinc/54/26/41/385542641.db2.gz LONQSKOTMDYWDB-JGVFFNPUSA-N 0 0 242.348 0.076 10 0 BCAERN C[C@H](C(=O)NC[C@@H]1CCC[C@H]1O)n1cncn1 ZINC000251569433 385626808 /nfs/dbraw/zinc/62/68/08/385626808.db2.gz UGJVDWHPIRMSDU-KXUCPTDWSA-N 0 0 238.291 0.116 10 0 BCAERN CCOC(=O)[C@@H]1COCCN1C(C)C ZINC000259726255 385637621 /nfs/dbraw/zinc/63/76/21/385637621.db2.gz NHALUYVQJBMHCB-VIFPVBQESA-N 0 0 201.266 0.659 10 0 BCAERN Cc1nnccc1C(=O)NC[C@H](O)C(C)(C)C ZINC000270004290 385658777 /nfs/dbraw/zinc/65/87/77/385658777.db2.gz XXGHEMRTDYWUFI-JTQLQIEISA-N 0 0 237.303 0.922 10 0 BCAERN CCCn1nnc2c1nc([C@@H](C)O)[nH]c2=O ZINC000253560788 385682647 /nfs/dbraw/zinc/68/26/47/385682647.db2.gz BGIKWIHMCVSHMY-RXMQYKEDSA-N 0 0 223.236 0.390 10 0 BCAERN C[C@H](NC(=O)Nc1nccn(C)c1=O)C1CC1 ZINC000182718356 385696798 /nfs/dbraw/zinc/69/67/98/385696798.db2.gz CKQMRZBWBCGWJP-ZETCQYMHSA-N 0 0 236.275 0.700 10 0 BCAERN C[NH+]1CCC(O)(C(F)(F)C(=O)[O-])CC1 ZINC000052265743 385713442 /nfs/dbraw/zinc/71/34/42/385713442.db2.gz PCKRZJMMDNMGPD-UHFFFAOYSA-N 0 0 209.192 0.163 10 0 BCAERN COCCC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000185679200 385736483 /nfs/dbraw/zinc/73/64/83/385736483.db2.gz SUTNWRSSEABUBG-SECBINFHSA-N 0 0 242.319 0.301 10 0 BCAERN CCOc1cc(N[C@@H](CC)C(N)=O)ncn1 ZINC000292477997 385760224 /nfs/dbraw/zinc/76/02/24/385760224.db2.gz ZGPGDUCAHNMKIV-ZETCQYMHSA-N 0 0 224.264 0.551 10 0 BCAERN COC(=O)[C@H]1CCC(=O)C[C@@H]1C(=O)OC ZINC000062721440 385776130 /nfs/dbraw/zinc/77/61/30/385776130.db2.gz HUKIJZIDGFUNMG-YUMQZZPRSA-N 0 0 214.217 0.318 10 0 BCAERN Nc1cc([C@H]2CCCS2(=O)=O)no1 ZINC000258202727 385776718 /nfs/dbraw/zinc/77/67/18/385776718.db2.gz WXVNHUPWEZAHGE-ZCFIWIBFSA-N 0 0 202.235 0.507 10 0 BCAERN O=S(=O)(C1CC1)N1C[C@H]2CCC[C@H]21 ZINC000307608059 385719779 /nfs/dbraw/zinc/71/97/79/385719779.db2.gz CKGKKAXTDABQQZ-VXNVDRBHSA-N 0 0 201.291 0.963 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Nc1nccn(C)c1=O ZINC000183887792 385801680 /nfs/dbraw/zinc/80/16/80/385801680.db2.gz DDNQETVWJRXNRJ-RQJHMYQMSA-N 0 0 222.248 0.310 10 0 BCAERN CCc1nnc(CN2CCOCC2)n1C ZINC000139476381 385856676 /nfs/dbraw/zinc/85/66/76/385856676.db2.gz VULBURHEILLEOZ-UHFFFAOYSA-N 0 0 210.281 0.210 10 0 BCAERN COC(=O)[C@@H]1CCCCN(C(N)=O)C1 ZINC000260435080 385857679 /nfs/dbraw/zinc/85/76/79/385857679.db2.gz DHZQTXXBFUUECE-SSDOTTSWSA-N 0 0 200.238 0.340 10 0 BCAERN COC(=O)[C@H]1CC(=O)N=C2C=CC(Cl)=CN21 ZINC000215986566 385855433 /nfs/dbraw/zinc/85/54/33/385855433.db2.gz XAFVXJBDCMGNQR-SSDOTTSWSA-N 0 0 240.646 0.809 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCN(C)C(=O)[C@@H]2C)O1 ZINC000188596551 385791023 /nfs/dbraw/zinc/79/10/23/385791023.db2.gz QHBVXXRSVWOLLG-UTLUCORTSA-N 0 0 240.303 0.243 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCCC[C@H]2CO)n1 ZINC000285429457 385923314 /nfs/dbraw/zinc/92/33/14/385923314.db2.gz XQYIHKLBSZVWEH-DTWKUNHWSA-N 0 0 238.291 0.096 10 0 BCAERN OCCN1CCOC[C@H]1OC(F)(F)F ZINC000616640630 385865271 /nfs/dbraw/zinc/86/52/71/385865271.db2.gz JXDVSNPJJMLDKI-ZCFIWIBFSA-N 0 0 215.171 0.173 10 0 BCAERN Cc1nsc(NC(N)=O)c1C(N)=O ZINC000307658598 385965078 /nfs/dbraw/zinc/96/50/78/385965078.db2.gz ANFHHYGYGBNMGM-UHFFFAOYSA-N 0 0 200.223 0.041 10 0 BCAERN O=C1CCC[C@@H]1[S@](=O)[C@@H]1CCOC1 ZINC000575557957 385998393 /nfs/dbraw/zinc/99/83/93/385998393.db2.gz AORNPLRSOQFHII-BZTNIEFMSA-N 0 0 202.275 0.646 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCC1(CO)COC1 ZINC000345190772 386056300 /nfs/dbraw/zinc/05/63/00/386056300.db2.gz AOOACKLJTMHCLD-NXEZZACHSA-N 0 0 227.304 0.548 10 0 BCAERN COC(=O)c1ncc2cc(C=O)n(C)c2n1 ZINC000261506697 386027598 /nfs/dbraw/zinc/02/75/98/386027598.db2.gz ADMMFKHTTOLEBB-UHFFFAOYSA-N 0 0 219.200 0.567 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1nccc(CO)n1 ZINC000336773533 386106566 /nfs/dbraw/zinc/10/65/66/386106566.db2.gz YWBGENABQIFENQ-APPZFPTMSA-N 0 0 209.249 0.558 10 0 BCAERN Cc1noc(CN[C@@H]2CCCC[C@H]2O)n1 ZINC000038034838 386113174 /nfs/dbraw/zinc/11/31/74/386113174.db2.gz LFAVZARALWRIMU-RKDXNWHRSA-N 0 0 211.265 0.771 10 0 BCAERN CC(=O)c1ccnc(-c2cnn(C)n2)n1 ZINC000307714540 386069305 /nfs/dbraw/zinc/06/93/05/386069305.db2.gz DNZAZPPQJJXXCP-UHFFFAOYSA-N 0 0 203.205 0.475 10 0 BCAERN Cc1nc(Cl)cc(NCC(N)=O)n1 ZINC000052835849 386095581 /nfs/dbraw/zinc/09/55/81/386095581.db2.gz NFUZIIRDCNKNIU-UHFFFAOYSA-N 0 0 200.629 0.336 10 0 BCAERN OC[C@@H]1COC[C@@H](COCc2ccccc2)O1 ZINC000077312399 386160154 /nfs/dbraw/zinc/16/01/54/386160154.db2.gz KODWKCTWEHBMQH-CHWSQXEVSA-N 0 0 238.283 0.980 10 0 in-vitro BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1CC[C@H](CCO)C1 ZINC000340266395 386162425 /nfs/dbraw/zinc/16/24/25/386162425.db2.gz ZWGUTSOBFYCDOZ-OUAUKWLOSA-N 0 0 227.304 0.642 10 0 BCAERN CCOC[C@H](NC(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000190991221 386166676 /nfs/dbraw/zinc/16/66/76/386166676.db2.gz NNMRNPMDJYPJFG-ZJUUUORDSA-N 0 0 242.319 0.300 10 0 BCAERN COC(=O)CCCNc1ncc(F)cn1 ZINC000296455623 386174829 /nfs/dbraw/zinc/17/48/29/386174829.db2.gz JAGSWRHWRJZNLS-UHFFFAOYSA-N 0 0 213.212 0.981 10 0 BCAERN CCCCOC[C@H](O)Cn1cc(C(C)=O)nn1 ZINC000310363148 386180197 /nfs/dbraw/zinc/18/01/97/386180197.db2.gz UJFNJFJQFPZREN-SNVBAGLBSA-N 0 0 241.291 0.658 10 0 BCAERN CCC(=O)Nc1cnc(N2CCOCC2)nc1 ZINC000224248589 386132712 /nfs/dbraw/zinc/13/27/12/386132712.db2.gz NJLZWZXZGPTWQC-UHFFFAOYSA-N 0 0 236.275 0.662 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCCCC[C@H]2O)c1 ZINC000236101897 386225688 /nfs/dbraw/zinc/22/56/88/386225688.db2.gz CFMOVIZGKCOWEZ-MWLCHTKSSA-N 0 0 237.303 0.844 10 0 BCAERN Cn1nccc1C(=O)N1CC(n2cccn2)C1 ZINC000585570505 386196482 /nfs/dbraw/zinc/19/64/82/386196482.db2.gz OLTYXKQTQAMIBI-UHFFFAOYSA-N 0 0 231.259 0.314 10 0 BCAERN O=S(=O)(c1cc[nH]n1)N1CCCCC1 ZINC000223247243 386280783 /nfs/dbraw/zinc/28/07/83/386280783.db2.gz ZGSRPEDXIZZZPW-UHFFFAOYSA-N 0 0 215.278 0.584 10 0 BCAERN Cc1c(C[NH2+]C2(C(=O)[O-])CC2)cnn1C ZINC000417531413 386296608 /nfs/dbraw/zinc/29/66/08/386296608.db2.gz JJAYEOICAVUSBQ-UHFFFAOYSA-N 0 0 209.249 0.435 10 0 BCAERN COC[C@H](C)C(=O)N[C@H]1CCSC1 ZINC000308453999 386304934 /nfs/dbraw/zinc/30/49/34/386304934.db2.gz FKXHCRXBANUFBU-YUMQZZPRSA-N 0 0 203.307 0.891 10 0 BCAERN C[C@H](C[N@@H+]1CC[C@@H](CCO)C1)CS(C)(=O)=O ZINC000336673409 386307913 /nfs/dbraw/zinc/30/79/13/386307913.db2.gz KRGCHLRURXNZHV-MNOVXSKESA-N 0 0 249.376 0.371 10 0 BCAERN COC(=O)c1ccc(CSC[C@@H](O)CO)o1 ZINC000086660165 386270542 /nfs/dbraw/zinc/27/05/42/386270542.db2.gz PJQTWQNADSZFPJ-ZETCQYMHSA-N 0 0 246.284 0.653 10 0 BCAERN CC(C)n1nnnc1CN1CC[C@@H](CCO)C1 ZINC000336682163 386341663 /nfs/dbraw/zinc/34/16/63/386341663.db2.gz CWXCUDXTOQHZGF-JTQLQIEISA-N 0 0 239.323 0.458 10 0 BCAERN CC(=O)c1ccc(S(C)(=O)=O)c(N)c1 ZINC000238144745 386449429 /nfs/dbraw/zinc/44/94/29/386449429.db2.gz GINYVLGXQCOQCQ-UHFFFAOYSA-N 0 0 213.258 0.875 10 0 BCAERN O=C(CCNc1ncccn1)N1CCCC1 ZINC000060551753 386409699 /nfs/dbraw/zinc/40/96/99/386409699.db2.gz PMGHVQMPDSBTBJ-UHFFFAOYSA-N 0 0 220.276 0.901 10 0 BCAERN OC[C@@H](O)CSCCOCC1CCC1 ZINC000416904975 386411649 /nfs/dbraw/zinc/41/16/49/386411649.db2.gz FPAGAWPRKOFKLZ-SNVBAGLBSA-N 0 0 220.334 0.890 10 0 BCAERN COC(=O)[C@@H](N)Cc1c[nH]c2ncccc12 ZINC000034500736 386423756 /nfs/dbraw/zinc/42/37/56/386423756.db2.gz FGLIVUIACOOOGS-VIFPVBQESA-N 0 0 219.244 0.606 10 0 BCAERN Cc1cncc(CN2CCO[C@H](CO)C2)c1 ZINC000227302040 386474276 /nfs/dbraw/zinc/47/42/76/386474276.db2.gz BROHRNATPHHCQV-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CCc1nc(CN2C[C@H](O)CC[C@@H]2C)no1 ZINC000399276277 386474600 /nfs/dbraw/zinc/47/46/00/386474600.db2.gz YFYWAMSPRXKVRF-DTWKUNHWSA-N 0 0 225.292 0.977 10 0 BCAERN CC(C)Cn1ccnc(N(C)CCO)c1=O ZINC000061769290 386484890 /nfs/dbraw/zinc/48/48/90/386484890.db2.gz YCZQKSBGDMPZTO-UHFFFAOYSA-N 0 0 225.292 0.328 10 0 BCAERN COC(=O)c1n[nH]c(Br)c1N ZINC000299889058 386498336 /nfs/dbraw/zinc/49/83/36/386498336.db2.gz CVHKMYCZBGEAHI-UHFFFAOYSA-N 0 0 220.026 0.541 10 0 BCAERN Cc1nccc([C@@H]([NH3+])C(C)(C)C(=O)[O-])n1 ZINC000306893498 386520383 /nfs/dbraw/zinc/52/03/83/386520383.db2.gz JPBSWRNPQFSSBL-MRVPVSSYSA-N 0 0 209.249 0.896 10 0 BCAERN CS(=O)(=O)N(N)Cc1ccccc1 ZINC000238852448 386535153 /nfs/dbraw/zinc/53/51/53/386535153.db2.gz GDIMHBUEWUPXRD-UHFFFAOYSA-N 0 0 200.263 0.322 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@]1(O)CC[S@](=O)C1 ZINC000238857188 386537369 /nfs/dbraw/zinc/53/73/69/386537369.db2.gz YGTOAKBGUICAFE-QFYYESIMSA-N 0 0 249.332 0.395 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCCN(C)C1 ZINC000053245860 386545536 /nfs/dbraw/zinc/54/55/36/386545536.db2.gz ZFCYZMINBKRUHM-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN CC(C)C(C)(C)CNC(=O)[C@@H](C)NC(N)=O ZINC000187617072 386572563 /nfs/dbraw/zinc/57/25/63/386572563.db2.gz MFYFUIPGXIFJMU-MRVPVSSYSA-N 0 0 229.324 0.842 10 0 BCAERN CC(C)C(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000187624180 386574012 /nfs/dbraw/zinc/57/40/12/386574012.db2.gz BGNBWCBKXHFKSB-SECBINFHSA-N 0 0 226.320 0.921 10 0 BCAERN O=C(NCC1CC=CC1)[C@H]1COCCN1 ZINC000638490592 386617326 /nfs/dbraw/zinc/61/73/26/386617326.db2.gz AVWJZQQYWZWUDF-SNVBAGLBSA-N 0 0 210.277 0.057 10 0 BCAERN C[C@H]1SCC[C@H]1N1CN[C@@H](C)C1=O ZINC000307583661 386737526 /nfs/dbraw/zinc/73/75/26/386737526.db2.gz ZKKSURRTVAOVNW-XLPZGREQSA-N 0 0 200.307 0.658 10 0 BCAERN CCn1ccnc1CN(C[C@H](C)O)[C@@H](C)CO ZINC000190856571 386722799 /nfs/dbraw/zinc/72/27/99/386722799.db2.gz VDUWZFGYCSFBJO-QWRGUYRKSA-N 0 0 241.335 0.467 10 0 BCAERN c1cnc(N2CCC(N3CCOCC3)CC2)nc1 ZINC000575356836 386730048 /nfs/dbraw/zinc/73/00/48/386730048.db2.gz DBPSRTDFHNPRBD-UHFFFAOYSA-N 0 0 248.330 0.369 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2CO)[nH]n1 ZINC000269107530 386750597 /nfs/dbraw/zinc/75/05/97/386750597.db2.gz IXGDGLRZFWUSKS-VHSXEESVSA-N 0 0 237.303 0.999 10 0 BCAERN CSCC[C@H](O)C(=O)N[C@@H]1C[C@@H]1C ZINC000336664180 386756899 /nfs/dbraw/zinc/75/68/99/386756899.db2.gz WWXAXZKLMMNTAU-RNJXMRFFSA-N 0 0 203.307 0.625 10 0 BCAERN O=C(NCC[C@H](O)CO)OCc1ccccc1 ZINC000084306262 386783381 /nfs/dbraw/zinc/78/33/81/386783381.db2.gz PTQUXYVTTVBQJJ-NSHDSACASA-N 0 0 239.271 0.656 10 0 BCAERN COC1=C=C(N)C(C(O)OC)=C=C1OC ZINC000575371965 386787384 /nfs/dbraw/zinc/78/73/84/386787384.db2.gz VGLMLCHLFQMXJA-UHFFFAOYSA-N 0 0 210.209 0.536 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2CCC[C@H]2C)C[C@H]1O ZINC000395285204 386805142 /nfs/dbraw/zinc/80/51/42/386805142.db2.gz JWDJQRHGSLYYRE-GWOFURMSSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@H]1C[C@H](O)CN(S(=O)(=O)N2CCCC2)C1 ZINC000401940046 386892789 /nfs/dbraw/zinc/89/27/89/386892789.db2.gz GSGIXISMQFZNSP-UWVGGRQHSA-N 0 0 248.348 0.030 10 0 BCAERN CO[C@@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 ZINC000301790745 386880328 /nfs/dbraw/zinc/88/03/28/386880328.db2.gz RDDBEGXPZUVGNI-DTWKUNHWSA-N 0 0 248.290 0.889 10 0 BCAERN CC[C@H](NC(=O)[C@H]1C[C@H]1C1CC1)C(N)=O ZINC000358029901 386880842 /nfs/dbraw/zinc/88/08/42/386880842.db2.gz XLENPUFHFJXQGN-CIUDSAMLSA-N 0 0 210.277 0.413 10 0 BCAERN Cc1nnc2ccc(NCCn3ccnn3)nn12 ZINC000302160473 386908242 /nfs/dbraw/zinc/90/82/42/386908242.db2.gz JRDRRUYOYSVUTH-UHFFFAOYSA-N 0 0 244.262 0.136 10 0 BCAERN CCCS(=O)(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398780860 386988237 /nfs/dbraw/zinc/98/82/37/386988237.db2.gz KEBFOJXBGDOMKY-DCAQKATOSA-N 0 0 247.360 0.819 10 0 BCAERN CCOCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398822849 386999889 /nfs/dbraw/zinc/99/98/89/386999889.db2.gz ZWMRFJTZRKZTSJ-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN O=C([C@@H]1CCCO1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398688064 386949019 /nfs/dbraw/zinc/94/90/19/386949019.db2.gz BJKVPBXUUDUANP-YFKTTZPYSA-N 0 0 239.315 0.785 10 0 BCAERN Nc1cc(=O)n(CC(=O)N2CCCCC2)o1 ZINC000575421720 387030885 /nfs/dbraw/zinc/03/08/85/387030885.db2.gz CSQLQWUYJANLDW-UHFFFAOYSA-N 0 0 225.248 0.036 10 0 BCAERN CC[C@@H]1N[C@H](C)C(=O)N1C1CSC1 ZINC000575462259 387034495 /nfs/dbraw/zinc/03/44/95/387034495.db2.gz KCMWSJDBCCBQKD-HTRCEHHLSA-N 0 0 200.307 0.658 10 0 BCAERN CC(=O)N[C@H]1CCCS(=O)(=O)CC1 ZINC000575459587 387036473 /nfs/dbraw/zinc/03/64/73/387036473.db2.gz ISSPIQDEAKEJQZ-QMMMGPOBSA-N 0 0 205.279 0.090 10 0 BCAERN Cc1cnn(CCNC(=O)c2ncccc2O)c1 ZINC000117987353 387036735 /nfs/dbraw/zinc/03/67/35/387036735.db2.gz PAKARDXMKRZZRR-UHFFFAOYSA-N 0 0 246.270 0.722 10 0 BCAERN NC(=O)NC(=O)c1ccc(Br)nc1 ZINC000575460431 387037202 /nfs/dbraw/zinc/03/72/02/387037202.db2.gz PKQHJLWTKKLHTE-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN CC(C)(C(F)F)C1N=NC(=S)N1N ZINC000575577767 387039172 /nfs/dbraw/zinc/03/91/72/387039172.db2.gz MRCZWORNGQKHIC-UHFFFAOYSA-N 0 0 208.237 0.823 10 0 BCAERN O=C([O-])c1cc(C2CC[NH2+]CC2)c[nH]c1=O ZINC000258733282 387041927 /nfs/dbraw/zinc/04/19/27/387041927.db2.gz BSKJWSPYGBMWOI-UHFFFAOYSA-N 0 0 222.244 0.952 10 0 BCAERN Cn1ncc(Br)c1[C@H]1CC(=O)NN1 ZINC000575579275 387048278 /nfs/dbraw/zinc/04/82/78/387048278.db2.gz KNDXMRPRTVUGPP-RXMQYKEDSA-N 0 0 245.080 0.248 10 0 BCAERN O[C@@H]1CON(c2ccc(Br)nn2)C1 ZINC000575464745 387059043 /nfs/dbraw/zinc/05/90/43/387059043.db2.gz BGEQKBYHHPIPQV-YFKPBYRVSA-N 0 0 246.064 0.352 10 0 BCAERN [NH3+][C@@H](Cc1ccc(C=O)c(F)c1)C(=O)[O-] ZINC000575408800 387009885 /nfs/dbraw/zinc/00/98/85/387009885.db2.gz VOLUWZIBXBLNAV-VIFPVBQESA-N 0 0 211.192 0.593 10 0 BCAERN CC(C)(O)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398915067 387018203 /nfs/dbraw/zinc/01/82/03/387018203.db2.gz PHZGXXXUBNJWNC-LPEHRKFASA-N 0 0 227.304 0.377 10 0 BCAERN O=C(N[C@@H]1CCCCNC1=O)N1CC[C@@H](F)C1 ZINC000334942226 387018226 /nfs/dbraw/zinc/01/82/26/387018226.db2.gz BBDKMIFURDNVFZ-RKDXNWHRSA-N 0 0 243.282 0.409 10 0 BCAERN CC1(C)CC[C@@H](CNC(=S)NN)O1 ZINC000575456662 387029637 /nfs/dbraw/zinc/02/96/37/387029637.db2.gz XNXWKFSZQDIPMZ-LURJTMIESA-N 0 0 203.311 0.282 10 0 BCAERN CC(C)Cn1ccnc(N2CC(O)C2)c1=O ZINC000070838776 387077904 /nfs/dbraw/zinc/07/79/04/387077904.db2.gz XICHLNNKYNZVMI-UHFFFAOYSA-N 0 0 223.276 0.080 10 0 BCAERN Cc1c(CNC(=O)[C@H]2CC[C@@H](C)O2)cnn1C ZINC000119303648 387118683 /nfs/dbraw/zinc/11/86/83/387118683.db2.gz RRYWYCLIMKUISN-LDYMZIIASA-N 0 0 237.303 0.912 10 0 BCAERN C/C=C/C=C\C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393310964 387154227 /nfs/dbraw/zinc/15/42/27/387154227.db2.gz RMSQQHCQPPQGKG-IVAYFNJRSA-N 0 0 222.288 0.902 10 0 BCAERN C[C@@H]1CN[C@H](c2cccc(F)c2)C(=O)N1 ZINC000108319547 387155186 /nfs/dbraw/zinc/15/51/86/387155186.db2.gz VLMFSFCOASKLLN-GMSGAONNSA-N 0 0 208.236 0.975 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1ccc(OC)nc1 ZINC000158313501 387156449 /nfs/dbraw/zinc/15/64/49/387156449.db2.gz DPJSOYYQOQLKPS-VHSXEESVSA-N 0 0 240.259 0.014 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1nccs1 ZINC000575587238 387157563 /nfs/dbraw/zinc/15/75/63/387157563.db2.gz CVQWMAUKTKVNKP-RQJHMYQMSA-N 0 0 200.263 0.705 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1cccc(OC)n1 ZINC000233694669 387157872 /nfs/dbraw/zinc/15/78/72/387157872.db2.gz VLTGZMWSTQZUCQ-NXEZZACHSA-N 0 0 240.259 0.014 10 0 BCAERN COC(=O)c1c(C2CC2)nc2n1CCNC2 ZINC000259930608 387159749 /nfs/dbraw/zinc/15/97/49/387159749.db2.gz ATJNDMCYBXJGQI-UHFFFAOYSA-N 0 0 221.260 0.650 10 0 BCAERN CCCCS(=O)(=O)N1[C@@H]2OCCC[C@@H]21 ZINC000536950367 387161986 /nfs/dbraw/zinc/16/19/86/387161986.db2.gz JRRORGLVLDBABA-QIIDTADFSA-N 0 0 219.306 0.937 10 0 BCAERN CCc1noc(C[C@@]2(O)CO[C@@H](C)C2)n1 ZINC000536952440 387165511 /nfs/dbraw/zinc/16/55/11/387165511.db2.gz CESFVTWMDRWOEN-OIBJUYFYSA-N 0 0 212.249 0.714 10 0 BCAERN NN1C(=S)N=NC1C1(C(F)F)CC1 ZINC000575589353 387186503 /nfs/dbraw/zinc/18/65/03/387186503.db2.gz RSBZHLMKEQMDEZ-UHFFFAOYSA-N 0 0 206.221 0.577 10 0 BCAERN O=C1N[C@@H]2[NH2+]C=C[C@@H]2C=C1Br ZINC000575441045 387137561 /nfs/dbraw/zinc/13/75/61/387137561.db2.gz OUVYCOZMZXPJIK-XINAWCOVSA-N 0 0 215.050 0.454 10 0 BCAERN O=C1N=C(c2ccc(Cl)nc2)NC12COC2 ZINC000575441105 387137812 /nfs/dbraw/zinc/13/78/12/387137812.db2.gz YXWZVGFFDBBAQK-UHFFFAOYSA-N 0 0 237.646 0.380 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2OC[C@@H]1[C@H]2O ZINC000575441140 387137885 /nfs/dbraw/zinc/13/78/85/387137885.db2.gz GQTQAVRMYQJYNG-BWZBUEFSSA-N 0 0 215.249 0.365 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cccn2C)C1 ZINC000284502379 387203417 /nfs/dbraw/zinc/20/34/17/387203417.db2.gz ASUCKLOCXPORJI-VHSXEESVSA-N 0 0 238.287 0.247 10 0 BCAERN COC(=O)[C@H](O)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000230176048 387240772 /nfs/dbraw/zinc/24/07/72/387240772.db2.gz UUVSJCDIPNPAMP-XHNCKOQMSA-N 0 0 229.276 0.073 10 0 BCAERN CNC(=S)N1CCC[C@H]2COC[C@@H]21 ZINC000575483947 387195013 /nfs/dbraw/zinc/19/50/13/387195013.db2.gz GSVNXQUYMPPFFJ-YUMQZZPRSA-N 0 0 200.307 0.602 10 0 BCAERN CCc1cc(N2C[C@@H](O)C[C@@H]2CO)nc(C)n1 ZINC000355542808 387276470 /nfs/dbraw/zinc/27/64/70/387276470.db2.gz FNMDSNCADBXTFH-MNOVXSKESA-N 0 0 237.303 0.279 10 0 BCAERN CCCCNC(=O)CN1CCCNC(=O)[C@H]1C ZINC000189281778 387279977 /nfs/dbraw/zinc/27/99/77/387279977.db2.gz BAVRCPUQHMPUSV-SNVBAGLBSA-N 0 0 241.335 0.113 10 0 BCAERN COC(=O)[C@H](N[C@H]1CCC(=O)N[C@@H]1C)C1CC1 ZINC000392850973 387293309 /nfs/dbraw/zinc/29/33/09/387293309.db2.gz FDDKRBBKRLVEBD-POZPLHJXSA-N 0 0 240.303 0.195 10 0 BCAERN CCCCN(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000104800071 387296863 /nfs/dbraw/zinc/29/68/63/387296863.db2.gz RMLJXBAXNIULBG-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN CCCCN(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000104800076 387297995 /nfs/dbraw/zinc/29/79/95/387297995.db2.gz RMLJXBAXNIULBG-NSHDSACASA-N 0 0 243.351 0.759 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@]1(C)CCC(=O)NC1 ZINC000368535486 387298266 /nfs/dbraw/zinc/29/82/66/387298266.db2.gz WZRUTFCPFGELQG-HOTUBEGUSA-N 0 0 240.303 0.196 10 0 BCAERN COC(=O)Cn1nc(F)nc1Br ZINC000575601996 387369401 /nfs/dbraw/zinc/36/94/01/387369401.db2.gz CNJNTTYUNSHAIU-UHFFFAOYSA-N 0 0 238.016 0.353 10 0 BCAERN C[C@@](O)(C(N)=O)c1ccc(Cl)cn1 ZINC000575499510 387340783 /nfs/dbraw/zinc/34/07/83/387340783.db2.gz MDGAKYDKCKJCBE-QMMMGPOBSA-N 0 0 200.625 0.428 10 0 BCAERN C[C@](O)(C(N)=O)c1cncc(Br)c1 ZINC000575499829 387345102 /nfs/dbraw/zinc/34/51/02/387345102.db2.gz OUJFMYRUGKKRCF-MRVPVSSYSA-N 0 0 245.076 0.537 10 0 BCAERN CC1(S(=O)(=O)N2CCC(=O)C2)CC1 ZINC000575515688 387423689 /nfs/dbraw/zinc/42/36/89/387423689.db2.gz SGLWLKOGFWTXDT-UHFFFAOYSA-N 0 0 203.263 0.144 10 0 BCAERN NC(=O)[C@@H]1C[C@H]1C(=O)OCc1ccccc1 ZINC000584599479 387501456 /nfs/dbraw/zinc/50/14/56/387501456.db2.gz KYACBIMZYCBIHN-NXEZZACHSA-N 0 0 219.240 0.851 10 0 BCAERN C[C@@H]1Cn2ncc(N3CCOC3=O)c2CN1 ZINC000584626997 387503923 /nfs/dbraw/zinc/50/39/23/387503923.db2.gz AKEPFYUJNVNHTC-SSDOTTSWSA-N 0 0 222.248 0.331 10 0 BCAERN COC(=O)[C@]1(C(F)(F)F)N=C(C)C(=O)O1 ZINC000584659458 387505705 /nfs/dbraw/zinc/50/57/05/387505705.db2.gz PBUVAWNPVVHHTQ-LURJTMIESA-N 0 0 225.122 0.436 10 0 BCAERN O=C1NN(c2ccccc2)C[C@@H]1CCO ZINC000013821602 387512073 /nfs/dbraw/zinc/51/20/73/387512073.db2.gz QHTHBSKOQYBUFF-VIFPVBQESA-N 0 0 206.245 0.536 10 0 BCAERN CO[C@]1(C(=O)Nc2cnccn2)CCOC1 ZINC000355478585 387541477 /nfs/dbraw/zinc/54/14/77/387541477.db2.gz SXYQWGFTBIOSRO-SNVBAGLBSA-N 0 0 223.232 0.221 10 0 BCAERN O=C(NCc1ccoc1)[C@@H]1CNC(=O)C1 ZINC000136307799 387482023 /nfs/dbraw/zinc/48/20/23/387482023.db2.gz ZAULRABGPGXDEI-QMMMGPOBSA-N 0 0 208.217 0.032 10 0 BCAERN O=C(NCC1CCSCC1)[C@@H]1CNC(=O)C1 ZINC000123511371 387584894 /nfs/dbraw/zinc/58/48/94/387584894.db2.gz HGQYEDRLVAMILC-VIFPVBQESA-N 0 0 242.344 0.382 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cc[nH]n1 ZINC000042414282 387629028 /nfs/dbraw/zinc/62/90/28/387629028.db2.gz UROKJIJDRNNCOL-SSDOTTSWSA-N 0 0 248.242 0.760 10 0 BCAERN Cc1cncc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000124112693 387604946 /nfs/dbraw/zinc/60/49/46/387604946.db2.gz UYODGGCPWVCIRA-JTQLQIEISA-N 0 0 233.271 0.142 10 0 BCAERN C[C@@H](NS(=O)(=O)C1CC1)[C@@H]1CCCO1 ZINC000122879741 387609331 /nfs/dbraw/zinc/60/93/31/387609331.db2.gz WBOZQASYLAOUNY-APPZFPTMSA-N 0 0 219.306 0.636 10 0 BCAERN CO[C@@]1(C(=O)NC2CC(F)(F)C2)CCOC1 ZINC000430362159 387613229 /nfs/dbraw/zinc/61/32/29/387613229.db2.gz DKEYFYODRBYWTR-VIFPVBQESA-N 0 0 235.230 0.706 10 0 BCAERN CO[C@H](C)CC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112650572 387545692 /nfs/dbraw/zinc/54/56/92/387545692.db2.gz DMYRRRMBSMABGL-BDAKNGLRSA-N 0 0 238.291 0.134 10 0 BCAERN C[C@H](CNC(=O)N(C)C1CC1)N1CCOCC1 ZINC000114926804 387573800 /nfs/dbraw/zinc/57/38/00/387573800.db2.gz BYOPNFZEQLBYLB-SNVBAGLBSA-N 0 0 241.335 0.511 10 0 BCAERN C[C@@H]1C[C@@]1(C)NC(=O)[C@@H]1CSCN1 ZINC000575551508 387650123 /nfs/dbraw/zinc/65/01/23/387650123.db2.gz ZALZTKWIFMFBDN-BKPPORCPSA-N 0 0 200.307 0.564 10 0 BCAERN O=C1CCC[C@@H]1[S@](=O)[C@H]1CCOC1 ZINC000575557970 387695317 /nfs/dbraw/zinc/69/53/17/387695317.db2.gz AORNPLRSOQFHII-DXVIDONBSA-N 0 0 202.275 0.646 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCN(C)C(=O)C1)C1CC1 ZINC000044332180 387675636 /nfs/dbraw/zinc/67/56/36/387675636.db2.gz ZPOJXPQWCBHIHS-WCBMZHEXSA-N 0 0 224.304 0.770 10 0 BCAERN CC1(C)OCC[C@H]1CNC(=S)NN ZINC000575573622 387754272 /nfs/dbraw/zinc/75/42/72/387754272.db2.gz XKBLKYAYQHPNQT-LURJTMIESA-N 0 0 203.311 0.139 10 0 BCAERN CC1(C)CCSC[C@]12CC(=O)NN2 ZINC000575567353 387735553 /nfs/dbraw/zinc/73/55/53/387735553.db2.gz RVHBCELVKQMWSK-SECBINFHSA-N 0 0 200.307 0.913 10 0 BCAERN C[C@@H]1C(=O)NN[C@@H]1[C@H]1CCCSC1 ZINC000575567340 387735561 /nfs/dbraw/zinc/73/55/61/387735561.db2.gz RPJKUQGORQQNRZ-FXQIFTODSA-N 0 0 200.307 0.769 10 0 BCAERN O=C(Nc1cccc2c1CCO2)[C@@H]1CNC(=O)C1 ZINC000526026478 259720545 /nfs/dbraw/zinc/72/05/45/259720545.db2.gz FZSDFDUEIHDNSG-QMMMGPOBSA-N 0 0 246.266 0.696 10 0 BCAERN COC(=O)Cc1c(N)cc(OC)cc1[N+](=O)[O-] ZINC000575638760 387833635 /nfs/dbraw/zinc/83/36/35/387833635.db2.gz CJGLYICRGMHYHS-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN CCOCCOCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000056967363 387835126 /nfs/dbraw/zinc/83/51/26/387835126.db2.gz FIACGLZEGMFGLZ-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)c1c(N)c(O)ccc1[N+](=O)[O-] ZINC000575639270 387836010 /nfs/dbraw/zinc/83/60/10/387836010.db2.gz HHTYCRMDVQFTGL-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])c(N)cc1OC ZINC000575640515 387839775 /nfs/dbraw/zinc/83/97/75/387839775.db2.gz NFZNFTGFIDUDMU-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc(N)c([N+](=O)[O-])cc1O ZINC000575641450 387842289 /nfs/dbraw/zinc/84/22/89/387842289.db2.gz VABNXWCHCWQXJF-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1ccc(O)c(N)c1[N+](=O)[O-] ZINC000575641460 387842736 /nfs/dbraw/zinc/84/27/36/387842736.db2.gz VEYLRNLLCYSKAT-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1cc(OC)c(N)cc1[N+](=O)[O-] ZINC000575641894 387843689 /nfs/dbraw/zinc/84/36/89/387843689.db2.gz YZXXSXWGWCCOPN-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC[C@H](C)N1CCO[C@H](c2noc(C)n2)C1 ZINC000369373825 387864770 /nfs/dbraw/zinc/86/47/70/387864770.db2.gz FQSBVFOFMBPUCF-WPRPVWTQSA-N 0 0 241.291 0.786 10 0 BCAERN CCOc1cc(C(N)=O)c(C#N)cc1O ZINC000575644013 387871150 /nfs/dbraw/zinc/87/11/50/387871150.db2.gz KEMXGCQGROEAGW-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN CCOc1cc(C(N)=O)cc(C=O)c1C#N ZINC000575645645 387874822 /nfs/dbraw/zinc/87/48/22/387874822.db2.gz RHOTUMZJEJMWDJ-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COc1cc([N+](=O)[O-])cc(C(N)=O)c1C#N ZINC000575645213 387879359 /nfs/dbraw/zinc/87/93/59/387879359.db2.gz DLKCJHGSOLHWME-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COC[C@@H](C)C(=O)N1CCOC[C@]12CCOC2 ZINC000194424953 387881127 /nfs/dbraw/zinc/88/11/27/387881127.db2.gz BCOBMQSIPSWKJJ-ZYHUDNBSSA-N 0 0 243.303 0.287 10 0 BCAERN CCOc1cc(C(N)=O)c(C#N)cc1[N+](=O)[O-] ZINC000575651001 387885384 /nfs/dbraw/zinc/88/53/84/387885384.db2.gz UFLYNQCLKSEBPN-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CS[C@@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194610375 387886258 /nfs/dbraw/zinc/88/62/58/387886258.db2.gz CWDRVAILUOPAPU-DTWKUNHWSA-N 0 0 232.349 0.185 10 0 BCAERN COc1cc([N+](=O)[O-])c(C(N)=O)cc1C#N ZINC000575649369 387887058 /nfs/dbraw/zinc/88/70/58/387887058.db2.gz RGIHYCQOCUDMOS-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN O=C(COCC1CC1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195332574 387918574 /nfs/dbraw/zinc/91/85/74/387918574.db2.gz IAVVHVXDYQLJML-GFCCVEGCSA-N 0 0 238.331 0.720 10 0 BCAERN CO[C@@H](C)CC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195190574 387909105 /nfs/dbraw/zinc/90/91/05/387909105.db2.gz AIGUDHZJJJVDAA-WDEREUQCSA-N 0 0 226.320 0.718 10 0 BCAERN CCO[C@H](C)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195332085 387919698 /nfs/dbraw/zinc/91/96/98/387919698.db2.gz ZBBUEYJSWBHLFE-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN CCO[C@@H](C)C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195332081 387919884 /nfs/dbraw/zinc/91/98/84/387919884.db2.gz ZBBUEYJSWBHLFE-WDEREUQCSA-N 0 0 226.320 0.718 10 0 BCAERN Cc1cccc(NC[C@H]2CN3CCN2CC3)n1 ZINC000158134696 387922628 /nfs/dbraw/zinc/92/26/28/387922628.db2.gz VZNDLHBSZLQVNF-LBPRGKRZSA-N 0 0 232.331 0.802 10 0 BCAERN C[C@H](CCO)Nc1nnc(Cl)c(N)n1 ZINC000306314806 387964054 /nfs/dbraw/zinc/96/40/54/387964054.db2.gz QCOKGTPFCBSMRP-SCSAIBSYSA-N 0 0 217.660 0.290 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)nn1C ZINC000301705788 177813505 /nfs/dbraw/zinc/81/35/05/177813505.db2.gz RGGUOWZYLFLOCR-GXSJLCMTSA-N 0 0 237.303 0.762 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1N ZINC000050397070 177804633 /nfs/dbraw/zinc/80/46/33/177804633.db2.gz CLHQYUCMWKPRGH-LLVKDONJSA-N 0 0 247.298 0.586 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1ccc(N)nc1 ZINC000169040385 388011113 /nfs/dbraw/zinc/01/11/13/388011113.db2.gz UOZLOPNGUIRERV-APPZFPTMSA-N 0 0 221.260 0.571 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@H](C)COC)C(=O)OC ZINC000246160285 388014377 /nfs/dbraw/zinc/01/43/77/388014377.db2.gz QVESTZKSDGPBAP-IVZWLZJFSA-N 0 0 245.319 0.973 10 0 BCAERN O=C(Cc1ccc(O)cc1)N[C@@H]1CCCNC1=O ZINC000082284418 388021970 /nfs/dbraw/zinc/02/19/70/388021970.db2.gz ZEQRJTFQPAPKHI-LLVKDONJSA-N 0 0 248.282 0.330 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)OC[C@@H]2C)n1C ZINC000195065319 388088430 /nfs/dbraw/zinc/08/84/30/388088430.db2.gz DBZBHANBAIRNPV-VHSXEESVSA-N 0 0 238.335 0.987 10 0 BCAERN CC(C)n1nnnc1CN1CCCC[C@@H]1CO ZINC000195070640 388091407 /nfs/dbraw/zinc/09/14/07/388091407.db2.gz KTUIBCCIXRPTLT-SNVBAGLBSA-N 0 0 239.323 0.601 10 0 BCAERN CCCN(CCO)Cc1nnc(CC)n1C ZINC000195076449 388096515 /nfs/dbraw/zinc/09/65/15/388096515.db2.gz YQTFMZKCSGKQMM-UHFFFAOYSA-N 0 0 226.324 0.582 10 0 BCAERN CCOC(=O)CCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000163865219 388096646 /nfs/dbraw/zinc/09/66/46/388096646.db2.gz WDLQCMVWBKOLBA-WCBMZHEXSA-N 0 0 229.276 0.481 10 0 BCAERN CC(C)n1nnnc1CSc1nc(N)n[nH]1 ZINC000195516723 388165959 /nfs/dbraw/zinc/16/59/59/388165959.db2.gz XURKERFNJOYHPK-UHFFFAOYSA-N 0 0 240.296 0.247 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCO[C@@H]1C ZINC000162683437 388252496 /nfs/dbraw/zinc/25/24/96/388252496.db2.gz VUMSMPZAUUZZHL-BDAKNGLRSA-N 0 0 201.266 0.705 10 0 BCAERN Cc1nc(CNC(=O)c2cccc(N)c2)no1 ZINC000083906667 256563168 /nfs/dbraw/zinc/56/31/68/256563168.db2.gz VXGZPXWJZPSEPU-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN C[C@@H](O)C[C@H]1CCCN1C(=O)[C@@H]1CCCO1 ZINC000086497297 256569804 /nfs/dbraw/zinc/56/98/04/256569804.db2.gz IVTBFCULSXSNLE-MXWKQRLJSA-N 0 0 227.304 0.927 10 0 BCAERN CO[C@]1(C(=O)Nc2ccn(C)n2)CCOC1 ZINC000276443236 388348022 /nfs/dbraw/zinc/34/80/22/388348022.db2.gz MJWMJEUNSZVVOT-SNVBAGLBSA-N 0 0 225.248 0.164 10 0 BCAERN CO[C@@]1(C(=O)N2CCC=C(F)C2)CCOC1 ZINC000276903663 388351695 /nfs/dbraw/zinc/35/16/95/388351695.db2.gz PWJKKQATEIEPFJ-NSHDSACASA-N 0 0 229.251 0.878 10 0 BCAERN NNC(=S)N[C@H]1COC2(CCC2)C1 ZINC000575524848 388358645 /nfs/dbraw/zinc/35/86/45/388358645.db2.gz VUNIAMOVPQQGCT-ZCFIWIBFSA-N 0 0 201.295 0.036 10 0 BCAERN OC[C@@H](O)CSCc1cncc(F)c1 ZINC000236496495 388379021 /nfs/dbraw/zinc/37/90/21/388379021.db2.gz TUFQUHSSGXDNDK-SECBINFHSA-N 0 0 217.265 0.807 10 0 BCAERN CCN(CC)[C@H](CC(=O)OC)C(=O)OC ZINC000003881253 388388231 /nfs/dbraw/zinc/38/82/31/388388231.db2.gz PQHYYXVASCGPFJ-MRVPVSSYSA-N 0 0 217.265 0.433 10 0 BCAERN NS(=O)(=O)c1cnc(Cl)cc1C=O ZINC000307302965 388390030 /nfs/dbraw/zinc/39/00/30/388390030.db2.gz ZSRUGXJUSJNOIL-UHFFFAOYSA-N 0 0 220.637 0.195 10 0 BCAERN COC(=O)[C@H](OC)P(=O)(OC)OC ZINC000038271863 388402862 /nfs/dbraw/zinc/40/28/62/388402862.db2.gz QFAWSODDZBHNJQ-ZCFIWIBFSA-N 0 0 212.138 0.618 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)N1CCCC1 ZINC000334607794 388445987 /nfs/dbraw/zinc/44/59/87/388445987.db2.gz ROPIOLZDTFPBFQ-IUCAKERBSA-N 0 0 225.292 0.459 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1CCCCO1 ZINC000337774959 388473904 /nfs/dbraw/zinc/47/39/04/388473904.db2.gz JKSBQQGZOFJVRH-LPEHRKFASA-N 0 0 240.303 0.339 10 0 BCAERN CS(=O)(=O)n1ccc2ncnc(Cl)c21 ZINC000575624224 388474838 /nfs/dbraw/zinc/47/48/38/388474838.db2.gz TZIINAGCBXXTMG-UHFFFAOYSA-N 0 0 231.664 0.892 10 0 BCAERN [NH3+][C@@H](C[C@@H]1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000039614647 388410508 /nfs/dbraw/zinc/41/05/08/388410508.db2.gz JBDGUPLULOTIQJ-APPZFPTMSA-N 0 0 234.255 0.914 10 0 BCAERN CCCCNC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040167514 388412569 /nfs/dbraw/zinc/41/25/69/388412569.db2.gz DRCDELRVEBVPQT-MRVPVSSYSA-N 0 0 232.305 0.396 10 0 BCAERN CC(=O)NCCN(C)C(=O)OC(C)C ZINC000308159826 388432503 /nfs/dbraw/zinc/43/25/03/388432503.db2.gz UJBSDYBUZZBDMK-UHFFFAOYSA-N 0 0 202.254 0.599 10 0 BCAERN CC[C@H](COC)NC(=O)[C@]1(OC)CCOC1 ZINC000352979938 388540434 /nfs/dbraw/zinc/54/04/34/388540434.db2.gz BPRUEPUNZLHAKF-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@@]1(C(=O)NCCC(F)(F)F)CCOC1 ZINC000352994873 388541285 /nfs/dbraw/zinc/54/12/85/388541285.db2.gz XYYNZWFBEVMBFK-QMMMGPOBSA-N 0 0 241.209 0.861 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@H](CO)C2)CCOC1 ZINC000353446646 388542106 /nfs/dbraw/zinc/54/21/06/388542106.db2.gz GSCZKXHYFZXIBB-JQWIXIFHSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@]1(C(=O)N2CCCCO2)CCOC1 ZINC000355898349 388546943 /nfs/dbraw/zinc/54/69/43/388546943.db2.gz NLYTWEBWSWGSCT-SNVBAGLBSA-N 0 0 215.249 0.346 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@H](O)CC2)CCOC1 ZINC000341443499 388495402 /nfs/dbraw/zinc/49/54/02/388495402.db2.gz XIGURSWRETTZAJ-JQWIXIFHSA-N 0 0 243.303 0.165 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2cscn2)C1 ZINC000343978701 388503777 /nfs/dbraw/zinc/50/37/77/388503777.db2.gz KUHYEASRDZYWGF-NXEZZACHSA-N 0 0 228.317 0.725 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2cscn2)C1 ZINC000343978702 388503930 /nfs/dbraw/zinc/50/39/30/388503930.db2.gz KUHYEASRDZYWGF-UWVGGRQHSA-N 0 0 228.317 0.725 10 0 BCAERN COC(=O)N1CC(NC(=O)[C@@H]2CC[C@H](C)O2)C1 ZINC000178742273 388504287 /nfs/dbraw/zinc/50/42/87/388504287.db2.gz QAPZYTURJUBJME-CBAPKCEASA-N 0 0 242.275 0.121 10 0 BCAERN CO[C@]1(C(=O)N2C[C@@H](O)C(C)(C)C2)CCOC1 ZINC000344727837 388508342 /nfs/dbraw/zinc/50/83/42/388508342.db2.gz DNYPSJBWZWMROW-BXKDBHETSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2cscn2)C1 ZINC000345547356 388514403 /nfs/dbraw/zinc/51/44/03/388514403.db2.gz TZIVCDNGDQUUNI-SFYZADRCSA-N 0 0 242.300 0.365 10 0 BCAERN CCC[C@H](CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000356473629 388549640 /nfs/dbraw/zinc/54/96/40/388549640.db2.gz NCQPDYFZQABCCM-DTWKUNHWSA-N 0 0 228.292 0.054 10 0 BCAERN CCC[C@H](CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000356473633 388549986 /nfs/dbraw/zinc/54/99/86/388549986.db2.gz NCQPDYFZQABCCM-RKDXNWHRSA-N 0 0 228.292 0.054 10 0 BCAERN CC(F)(F)CC(=O)N1CCO[C@@H](CO)C1 ZINC000328275941 388588990 /nfs/dbraw/zinc/58/89/90/388588990.db2.gz QTQTVNVUIPIXGD-SSDOTTSWSA-N 0 0 223.219 0.251 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H]1CC[C@H](O)CC1 ZINC000245554904 388589431 /nfs/dbraw/zinc/58/94/31/388589431.db2.gz RJZGSKFMYFYCEJ-OPRDCNLKSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(NCC[C@@H]1CC=CCC1)[C@@H]1CNC(=O)C1 ZINC000529871344 388595244 /nfs/dbraw/zinc/59/52/44/388595244.db2.gz XVFQSXWFQPGFCP-MNOVXSKESA-N 0 0 236.315 0.985 10 0 BCAERN CSCc1noc(-c2nonc2N)n1 ZINC000055163676 388596600 /nfs/dbraw/zinc/59/66/00/388596600.db2.gz PUMNAOWZQZMFLU-UHFFFAOYSA-N 0 0 213.222 0.565 10 0 BCAERN CO[C@@H](C(=O)NCC1CC(O)C1)C1CCC1 ZINC000530086810 388607153 /nfs/dbraw/zinc/60/71/53/388607153.db2.gz CPEXYYYANUVFCZ-BOBPJJCASA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCC[C@H]1C)C(N)=O ZINC000357840281 388552451 /nfs/dbraw/zinc/55/24/51/388552451.db2.gz OAKWXEBRXXJOJB-HLTSFMKQSA-N 0 0 212.293 0.803 10 0 BCAERN Cc1ccc(CCNC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000521128891 388563727 /nfs/dbraw/zinc/56/37/27/388563727.db2.gz NGOKIGGGHOEJSG-VIFPVBQESA-N 0 0 236.271 0.383 10 0 BCAERN CC[C@@H]1CN([C@H](C)COC)CC[N@@H+]1C[C@@H](C)O ZINC000247487509 388665065 /nfs/dbraw/zinc/66/50/65/388665065.db2.gz KQNHTKITLCQYRA-JHJVBQTASA-N 0 0 244.379 0.798 10 0 BCAERN CC(C)(C)OC(=O)N=C(N)n1cncn1 ZINC000008699841 388670176 /nfs/dbraw/zinc/67/01/76/388670176.db2.gz SKSIGJGFRUKGOA-UHFFFAOYSA-N 0 0 211.225 0.586 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1[C@@H]2CCC[C@@H]21)C(C)C ZINC000246157729 388619894 /nfs/dbraw/zinc/61/98/94/388619894.db2.gz FYCLVCLJPNJLSM-VPOLOUISSA-N 0 0 238.331 0.919 10 0 BCAERN O=C(c1ccco1)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403992400 388631599 /nfs/dbraw/zinc/63/15/99/388631599.db2.gz FDWAMIZAAXZTAK-NXEZZACHSA-N 0 0 236.271 0.483 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2CCC2)C[C@@H]1C ZINC000246638446 388647141 /nfs/dbraw/zinc/64/71/41/388647141.db2.gz FMIKKVZFNSIDCZ-QWRGUYRKSA-N 0 0 240.347 0.700 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N1CCNC(=O)CC1 ZINC000191208961 388661083 /nfs/dbraw/zinc/66/10/83/388661083.db2.gz LTPYNVOTKJDKDX-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H](C1CC1)N(C(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000194797754 388743733 /nfs/dbraw/zinc/74/37/33/388743733.db2.gz MYFHCNWYTSDJPN-WCBMZHEXSA-N 0 0 236.315 0.912 10 0 BCAERN CC[C@](C)(O)C[N@@H+]1C[C@@H](C)O[C@@H](COC)C1 ZINC000251439365 388747791 /nfs/dbraw/zinc/74/77/91/388747791.db2.gz BBFCEANPVXOKAB-UTUOFQBUSA-N 0 0 231.336 0.883 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](CO)OC[C@H]1C ZINC000251702736 388751801 /nfs/dbraw/zinc/75/18/01/388751801.db2.gz OFLXULGNUKSWBF-DBIOUOCHSA-N 0 0 243.303 0.020 10 0 BCAERN CCCCN(CCO)Cc1nnnn1C(C)C ZINC000195076408 388694787 /nfs/dbraw/zinc/69/47/87/388694787.db2.gz FSIXWQQVYDOYEE-UHFFFAOYSA-N 0 0 241.339 0.848 10 0 BCAERN CC(C)OC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000126868733 388706563 /nfs/dbraw/zinc/70/65/63/388706563.db2.gz SYTVINJXQSXIRZ-QMMMGPOBSA-N 0 0 214.265 0.729 10 0 BCAERN CC(C)OC(=O)N[C@@H](C)C(=O)N(C)C ZINC000127090905 388714593 /nfs/dbraw/zinc/71/45/93/388714593.db2.gz JAVCTEOPVQAXSF-ZETCQYMHSA-N 0 0 202.254 0.598 10 0 BCAERN C[C@H](NC(=O)NCCCCO)[C@H]1CCCO1 ZINC000194259808 388727543 /nfs/dbraw/zinc/72/75/43/388727543.db2.gz WFOPMPUCBGLIFP-VHSXEESVSA-N 0 0 230.308 0.626 10 0 BCAERN Cc1cc(=O)c(C(=O)NC(C)(C)CO)c[nH]1 ZINC000226517892 177713762 /nfs/dbraw/zinc/71/37/62/177713762.db2.gz DWIRBPIWKHMCQN-UHFFFAOYSA-N 0 0 224.260 0.184 10 0 BCAERN Cn1c(Cl)cnc1[C@@H]1CC(=O)NN1 ZINC000575461307 388810725 /nfs/dbraw/zinc/81/07/25/388810725.db2.gz YWPFYLCMXQWSIA-BYPYZUCNSA-N 0 0 200.629 0.139 10 0 BCAERN Cc1ccnc(NC[C@H]2C[NH2+]CCO2)n1 ZINC000227787066 388758502 /nfs/dbraw/zinc/75/85/02/388758502.db2.gz KXGBOOBTEQJBTO-SECBINFHSA-N 0 0 208.265 0.185 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1Cc2ccccc2O1 ZINC000091538221 388765213 /nfs/dbraw/zinc/76/52/13/388765213.db2.gz VAXWEPSDLSYIKI-QEIKUCIBSA-N 0 0 247.294 0.877 10 0 BCAERN NC(=S)[C@@H]1CCN(c2nncs2)C1 ZINC000575456864 388789760 /nfs/dbraw/zinc/78/97/60/388789760.db2.gz UPBDBOIPAJOQKH-RXMQYKEDSA-N 0 0 214.319 0.651 10 0 BCAERN COC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000230169397 388819125 /nfs/dbraw/zinc/81/91/25/388819125.db2.gz DPOAHBYLBJQJQW-CIUDSAMLSA-N 0 0 229.276 0.073 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCCOCCO ZINC000230169865 388819925 /nfs/dbraw/zinc/81/99/25/388819925.db2.gz KIQUOODVKLGPQR-ZJUUUORDSA-N 0 0 215.293 0.548 10 0 BCAERN CN1CC[C@@H]([NH2+][C@@H]2CCCC[C@H]2O)C1=O ZINC000230264081 388821911 /nfs/dbraw/zinc/82/19/11/388821911.db2.gz FNANYPFMODPWGD-OPRDCNLKSA-N 0 0 212.293 0.110 10 0 BCAERN O=C(Nc1csnn1)[C@H]1CSCN1 ZINC000575462542 388827140 /nfs/dbraw/zinc/82/71/40/388827140.db2.gz LBHPWEYIJJHRNP-SCSAIBSYSA-N 0 0 216.291 0.139 10 0 BCAERN Cn1nnc(Br)c1[C@H]1COC[C@@H]1O ZINC000575463431 388828763 /nfs/dbraw/zinc/82/87/63/388828763.db2.gz BWOWLIASHZUIHY-WHFBIAKZSA-N 0 0 248.080 0.052 10 0 BCAERN NC(=O)NC(=O)c1cc(Br)c[nH]1 ZINC000575465717 388836306 /nfs/dbraw/zinc/83/63/06/388836306.db2.gz VUIVHTVAALRDTP-UHFFFAOYSA-N 0 0 232.037 0.586 10 0 BCAERN N[C@]1(c2cncs2)CCS(=O)(=O)C1 ZINC000575466827 388837976 /nfs/dbraw/zinc/83/79/76/388837976.db2.gz JIBHUHIUVSPXJE-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN Cn1ncc(NC2COC2)c1Br ZINC000575472177 388850343 /nfs/dbraw/zinc/85/03/43/388850343.db2.gz GYTIDMXTQYEWEM-UHFFFAOYSA-N 0 0 232.081 0.993 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCO[C@H]2C)C1 ZINC000375507104 388879689 /nfs/dbraw/zinc/87/96/89/388879689.db2.gz UUXAYHVTMOWNKI-MMWGEVLESA-N 0 0 243.303 0.020 10 0 BCAERN CC(C)[C@@H]1C[C@@H](NC(=S)NN)CO1 ZINC000575502335 388990321 /nfs/dbraw/zinc/99/03/21/388990321.db2.gz VTBLNVQXLUDYTL-RQJHMYQMSA-N 0 0 203.311 0.138 10 0 BCAERN CC(C)[C@H]1C[C@H](NC(=S)NN)CO1 ZINC000575502332 388990670 /nfs/dbraw/zinc/99/06/70/388990670.db2.gz VTBLNVQXLUDYTL-NKWVEPMBSA-N 0 0 203.311 0.138 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)c1ccncn1 ZINC000275201753 389054532 /nfs/dbraw/zinc/05/45/32/389054532.db2.gz YRPNEGGOLUFEJH-WCBMZHEXSA-N 0 0 221.260 0.367 10 0 BCAERN NC(=O)CN1c2ccccc2COC1=O ZINC000003607539 132308839 /nfs/dbraw/zinc/30/88/39/132308839.db2.gz KSZRPRRQQJMVQN-UHFFFAOYSA-N 0 0 206.201 0.629 10 0 BCAERN CCN(C)C(=O)N1C[C@H](CO)OC[C@@H]1C ZINC000088093601 169682552 /nfs/dbraw/zinc/68/25/52/169682552.db2.gz RFLBNTFVOSVQDO-DTWKUNHWSA-N 0 0 216.281 0.140 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CS[C@H](C)C2)CCOC1 ZINC000401814003 533360281 /nfs/dbraw/zinc/36/02/81/533360281.db2.gz VTOCPUVXUFUGMN-FXPVBKGRSA-N 0 0 245.344 0.802 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccccn1 ZINC000084446988 322835663 /nfs/dbraw/zinc/83/56/63/322835663.db2.gz RNZBZIPJPXUGCG-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN C[C@@H]1CN(c2ccc(N)cc2C(N)=O)C[C@@H](C)O1 ZINC000041079889 132223779 /nfs/dbraw/zinc/22/37/79/132223779.db2.gz LMHGABGHVHIRKH-RKDXNWHRSA-N 0 0 249.314 0.981 10 0 BCAERN C[C@]1(CO)CCCN(c2ncnc3nc[nH]c32)C1 ZINC000132734770 132237104 /nfs/dbraw/zinc/23/71/04/132237104.db2.gz HAFVAGMKOUOLSX-LBPRGKRZSA-N 0 0 247.302 0.952 10 0 BCAERN C[C@@H]1CN(c2cnc3c(n2)CCCC3)CC(=O)N1 ZINC000333518593 132245106 /nfs/dbraw/zinc/24/51/06/132245106.db2.gz KDXJFEGMQGKFOP-SECBINFHSA-N 0 0 246.314 0.680 10 0 BCAERN CN1c2ccccc2N2CC[NH2+]C[C@@H]2C1=O ZINC000026158671 132293432 /nfs/dbraw/zinc/29/34/32/132293432.db2.gz MWDGGKGLVBCQQW-LLVKDONJSA-N 0 0 217.272 0.441 10 0 BCAERN O=C1NCCN(c2cccc(Cl)c2)C1=O ZINC000090494389 132311761 /nfs/dbraw/zinc/31/17/61/132311761.db2.gz XAVSJMKEALZRGC-UHFFFAOYSA-N 0 0 224.647 0.803 10 0 BCAERN Nc1cc[nH+]c(N2CCN(C(=O)[O-])CC2)c1 ZINC000098091113 132311969 /nfs/dbraw/zinc/31/19/69/132311969.db2.gz MANCAYQJYRCCFN-UHFFFAOYSA-N 0 0 222.248 0.464 10 0 BCAERN NC1=NN(c2ccccc2)C(=O)CS1 ZINC000001504779 132314260 /nfs/dbraw/zinc/31/42/60/132314260.db2.gz VVCCDJHFGKNEQX-UHFFFAOYSA-N 0 0 207.258 0.996 10 0 BCAERN CN(C)C(=O)CN1c2cc(N)ccc2OCC1=O ZINC000011569043 132319695 /nfs/dbraw/zinc/31/96/95/132319695.db2.gz OTBQCIOXNGVIDI-UHFFFAOYSA-N 0 0 249.270 0.082 10 0 BCAERN C[C@H]1CN(c2ccc(C(N)=S)cn2)CCO1 ZINC000019474861 132325400 /nfs/dbraw/zinc/32/54/00/132325400.db2.gz SRAPPBVJYKSADK-QMMMGPOBSA-N 0 0 237.328 0.941 10 0 BCAERN NC(=S)c1ccccc1N1CCNC(=O)C1 ZINC000020077155 132329680 /nfs/dbraw/zinc/32/96/80/132329680.db2.gz XSQOSOBSMHCMIF-UHFFFAOYSA-N 0 0 235.312 0.257 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)C2)c(F)c1 ZINC000020079136 132329967 /nfs/dbraw/zinc/32/99/67/132329967.db2.gz PHPOQFQGYJUZGU-UHFFFAOYSA-N 0 0 222.219 0.574 10 0 BCAERN O=C1Nc2c(cccc2N2CCOCC2)C1=O ZINC000022215819 132332666 /nfs/dbraw/zinc/33/26/66/132332666.db2.gz FABLZHSHRMGBJM-UHFFFAOYSA-N 0 0 232.239 0.658 10 0 BCAERN NC(=O)N1CCN(c2ccccc2N)CC1 ZINC000035367608 132338324 /nfs/dbraw/zinc/33/83/24/132338324.db2.gz IFNLFZQUPCRGAA-UHFFFAOYSA-N 0 0 220.276 0.470 10 0 BCAERN COCCN1c2cc(N)ccc2OCC1=O ZINC000035453662 132338570 /nfs/dbraw/zinc/33/85/70/132338570.db2.gz LCXPKRXEIGJVIL-UHFFFAOYSA-N 0 0 222.244 0.641 10 0 BCAERN C[C@H](O)c1cc(F)ccc1N1CCNC(=O)C1 ZINC000035631418 132338850 /nfs/dbraw/zinc/33/88/50/132338850.db2.gz DXIZJBCZWBCAKR-QMMMGPOBSA-N 0 0 238.262 0.815 10 0 BCAERN O=C1Nc2cc(N3CCOCC3)ccc2[C@@H]1O ZINC000036193777 132340459 /nfs/dbraw/zinc/34/04/59/132340459.db2.gz UZOJPOYCJRJCQT-NSHDSACASA-N 0 0 234.255 0.509 10 0 BCAERN CS(=O)(=O)N1CCCc2c(N)cccc21 ZINC000037905366 132345533 /nfs/dbraw/zinc/34/55/33/132345533.db2.gz MJCXCNRBFSQVIT-UHFFFAOYSA-N 0 0 226.301 0.981 10 0 BCAERN C[C@@H]1CN(c2ncc(N)cn2)[C@H](C)CO1 ZINC000040455705 132347834 /nfs/dbraw/zinc/34/78/34/132347834.db2.gz JVMSULPYOQUMIK-HTQZYQBOSA-N 0 0 208.265 0.672 10 0 BCAERN Nc1c(=O)[nH]cnc1N1CCc2ccccc2C1 ZINC000040780648 132348552 /nfs/dbraw/zinc/34/85/52/132348552.db2.gz LKPLTSQIQVBAPJ-UHFFFAOYSA-N 0 0 242.282 0.915 10 0 BCAERN Nc1c(-n2ccnc2)ncnc1N1CCOCC1 ZINC000040725348 132348567 /nfs/dbraw/zinc/34/85/67/132348567.db2.gz IWSLWKAPQDAQKT-UHFFFAOYSA-N 0 0 246.274 0.081 10 0 BCAERN [NH3+][C@@H]1CCCN(c2ncccc2C(=O)[O-])C1 ZINC000042430250 132351912 /nfs/dbraw/zinc/35/19/12/132351912.db2.gz ICCOBVZUGDNODW-MRVPVSSYSA-N 0 0 221.260 0.707 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)CN1c1ccc(N)nc1 ZINC000042427635 132352084 /nfs/dbraw/zinc/35/20/84/132352084.db2.gz RRXWARNMNWAVBB-IUCAKERBSA-N 0 0 234.303 0.754 10 0 BCAERN CC1(C)COCCN1c1ncc(N)cn1 ZINC000042461737 132352293 /nfs/dbraw/zinc/35/22/93/132352293.db2.gz WCMXOVNGFZGJJL-UHFFFAOYSA-N 0 0 208.265 0.674 10 0 BCAERN COCc1nc(N)nc(N2CCCCC2)n1 ZINC000049474042 132355882 /nfs/dbraw/zinc/35/58/82/132355882.db2.gz DYFYFTAJRVXTFZ-UHFFFAOYSA-N 0 0 223.280 0.591 10 0 BCAERN Cc1cccc(N2CC(=O)NC(=O)C2)c1 ZINC000049812853 132358032 /nfs/dbraw/zinc/35/80/32/132358032.db2.gz OZZOWLCKIXXDPQ-UHFFFAOYSA-N 0 0 204.229 0.458 10 0 BCAERN O=C1CN(c2ccccc2Cl)CC(=O)N1 ZINC000049819862 132358219 /nfs/dbraw/zinc/35/82/19/132358219.db2.gz ICKPRDCWSXBGSJ-UHFFFAOYSA-N 0 0 224.647 0.803 10 0 BCAERN COC(=O)C1CCN(c2ccncn2)CC1 ZINC000050070529 132358615 /nfs/dbraw/zinc/35/86/15/132358615.db2.gz ONDIHUXTYVAIST-UHFFFAOYSA-N 0 0 221.260 0.866 10 0 BCAERN CN1CCN(c2nccc(C=O)n2)CC1 ZINC000054790960 132365170 /nfs/dbraw/zinc/36/51/70/132365170.db2.gz USCANUFWGGABBC-UHFFFAOYSA-N 0 0 206.249 0.041 10 0 BCAERN C[C@@H]1CCCCN1c1cc(=O)nc(N)[nH]1 ZINC000058825152 132368492 /nfs/dbraw/zinc/36/84/92/132368492.db2.gz QBJCDXYUXNWYLI-SSDOTTSWSA-N 0 0 208.265 0.731 10 0 BCAERN Nc1c(Cl)ncnc1N1CCS(=O)CC1 ZINC000062363647 132387460 /nfs/dbraw/zinc/38/74/60/132387460.db2.gz ZAHQRCLOLIMOEJ-UHFFFAOYSA-N 0 0 246.723 0.281 10 0 BCAERN Nc1cc(N2CCC[C@H](CO)C2)ncn1 ZINC000072192648 132395536 /nfs/dbraw/zinc/39/55/36/132395536.db2.gz YOVOUBXUMWYTKW-QMMMGPOBSA-N 0 0 208.265 0.268 10 0 BCAERN CN1c2ncccc2C(N)=CS1(=O)=O ZINC000100220383 132432682 /nfs/dbraw/zinc/43/26/82/132432682.db2.gz BBLMBRIMXFMAAF-UHFFFAOYSA-N 0 0 211.246 0.118 10 0 BCAERN CCOCCS(=O)(=O)NCC(=O)C(C)C ZINC000083154105 133518513 /nfs/dbraw/zinc/51/85/13/133518513.db2.gz YATBUHNPFKMZTL-UHFFFAOYSA-N 0 0 237.321 0.167 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N(C)CC2CC(O)C2)CO1 ZINC000162206353 133518947 /nfs/dbraw/zinc/51/89/47/133518947.db2.gz DGFURWAIMOKTQR-VKAADOFISA-N 0 0 227.304 0.641 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC(C)(C)O)O1 ZINC000087924181 133541173 /nfs/dbraw/zinc/54/11/73/133541173.db2.gz UWAVYOQJTONLPL-YUMQZZPRSA-N 0 0 201.266 0.441 10 0 BCAERN O=C(C1CC=CC1)N1CCO[C@H](CO)C1 ZINC000088093209 133546834 /nfs/dbraw/zinc/54/68/34/133546834.db2.gz JDOXLMRYASZPBH-JTQLQIEISA-N 0 0 211.261 0.172 10 0 BCAERN COC[C@@H](O)CN(C)c1nc(C)cnc1C ZINC000083813114 133560316 /nfs/dbraw/zinc/56/03/16/133560316.db2.gz DWZMYGJOEQZAOU-JTQLQIEISA-N 0 0 225.292 0.537 10 0 BCAERN CN(CC(C)(C)C)C(=O)N1C[C@@H](O)[C@@H](O)C1 ZINC000335923582 134008065 /nfs/dbraw/zinc/00/80/65/134008065.db2.gz VYJSSHDEUTUBCX-DTORHVGOSA-N 0 0 230.308 0.122 10 0 BCAERN CC1CC(NS(=O)(=O)[C@@H]2CCCOC2)C1 ZINC000336008729 134050009 /nfs/dbraw/zinc/05/00/09/134050009.db2.gz DQZKOQONVYDFJL-UDNWOFFPSA-N 0 0 233.333 0.883 10 0 BCAERN CN(CC1CC1)S(=O)(=O)[C@H]1CCCOC1 ZINC000336008969 134050299 /nfs/dbraw/zinc/05/02/99/134050299.db2.gz WOXZVRMSLLMBMP-JTQLQIEISA-N 0 0 233.333 0.837 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCSC[C@H]2CO)C1 ZINC000336126548 134093131 /nfs/dbraw/zinc/09/31/31/134093131.db2.gz NKQJPTXOWYXMBZ-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN CCCC[C@@H](C(=O)OC)N1CCO[C@H](CO)C1 ZINC000168817283 134246908 /nfs/dbraw/zinc/24/69/08/134246908.db2.gz UBIVIPRAWAZCKJ-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)NC1CCC(O)CC1 ZINC000171349061 134256804 /nfs/dbraw/zinc/25/68/04/134256804.db2.gz NCBSJJALXHGMSR-BMNUFHGDSA-N 0 0 241.287 0.215 10 0 BCAERN O=C(C1CCC1)N1CC[C@@H](N2CCOCC2)C1 ZINC000172748755 134269339 /nfs/dbraw/zinc/26/93/39/134269339.db2.gz YWKGURYBEZSZFQ-GFCCVEGCSA-N 0 0 238.331 0.720 10 0 BCAERN CCCC(=O)N1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173544336 134275410 /nfs/dbraw/zinc/27/54/10/134275410.db2.gz HLLYZYXZWNLPLE-SECBINFHSA-N 0 0 238.291 0.813 10 0 BCAERN Cc1nnc([C@@H]2CN(Cc3ncc[nH]3)CCO2)[nH]1 ZINC000173670302 134275870 /nfs/dbraw/zinc/27/58/70/134275870.db2.gz ILFSBOQORIXXDE-VIFPVBQESA-N 0 0 248.290 0.410 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H](C)SC)C(C)C ZINC000178720921 134310581 /nfs/dbraw/zinc/31/05/81/134310581.db2.gz MTWRYEXCCGHRPM-JGVFFNPUSA-N 0 0 232.349 0.625 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1CCCOC1)C(C)C ZINC000178690840 134312751 /nfs/dbraw/zinc/31/27/51/134312751.db2.gz LFVXAZSWMKLQCE-NXEZZACHSA-N 0 0 242.319 0.300 10 0 BCAERN CNC(=O)[C@H](NC(=O)CCCCOC)C(C)C ZINC000178683422 134312809 /nfs/dbraw/zinc/31/28/09/134312809.db2.gz FBBJPPLNQKDQLC-LLVKDONJSA-N 0 0 244.335 0.690 10 0 BCAERN CCCOCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178712907 134313253 /nfs/dbraw/zinc/31/32/53/134313253.db2.gz NXXSPMSARNVNFN-SNVBAGLBSA-N 0 0 230.308 0.300 10 0 BCAERN CCNC(=O)CN[C@@H](C)c1ncc(C)o1 ZINC000220894359 134313261 /nfs/dbraw/zinc/31/32/61/134313261.db2.gz MCNZBGJUTOIOPK-QMMMGPOBSA-N 0 0 211.265 0.770 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccc(Cl)nc1 ZINC000179184465 134318191 /nfs/dbraw/zinc/31/81/91/134318191.db2.gz KVIZCQNUMPHCDF-NXEZZACHSA-N 0 0 242.706 0.663 10 0 BCAERN C[C@@H]1CCN(C(=O)Cc2cc[nH]n2)C[C@H]1O ZINC000221907173 134326847 /nfs/dbraw/zinc/32/68/47/134326847.db2.gz MTOLZNODXSIXFR-PSASIEDQSA-N 0 0 223.276 0.182 10 0 BCAERN Cn1ccc(C(=O)Nc2ccc(N)nc2)cc1=O ZINC000225346092 134354736 /nfs/dbraw/zinc/35/47/36/134354736.db2.gz LHBOZDPBUHEPON-UHFFFAOYSA-N 0 0 244.254 0.615 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225637253 134355999 /nfs/dbraw/zinc/35/59/99/134355999.db2.gz JLVVTPBTQTWPRD-UHFFFAOYSA-N 0 0 248.282 0.682 10 0 BCAERN O=C(c1ccc2c(c1)NC(=O)C2)N1CC[C@@H](O)C1 ZINC000225648319 134356660 /nfs/dbraw/zinc/35/66/60/134356660.db2.gz MANKSDSLULBXHR-SNVBAGLBSA-N 0 0 246.266 0.388 10 0 BCAERN C[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000226139100 134359581 /nfs/dbraw/zinc/35/95/81/134359581.db2.gz ISILUHIGBXWASG-VGMNWLOBSA-N 0 0 210.277 0.379 10 0 BCAERN Cc1nn(C)cc1C(=O)Nc1ccc(N)nc1 ZINC000226242892 134361942 /nfs/dbraw/zinc/36/19/42/134361942.db2.gz IOTNHMZRCQWKHT-UHFFFAOYSA-N 0 0 231.259 0.958 10 0 BCAERN Cc1cnc([C@@H](C)NS(C)(=O)=O)o1 ZINC000226556026 134366023 /nfs/dbraw/zinc/36/60/23/134366023.db2.gz VCMSFIJHXPLKLB-ZCFIWIBFSA-N 0 0 204.251 0.593 10 0 BCAERN CCCC[C@H](C(=O)OC)N1CCO[C@@H](CO)C1 ZINC000226814303 134369965 /nfs/dbraw/zinc/36/99/65/134369965.db2.gz UBIVIPRAWAZCKJ-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN CCCC[C@@H](C(=O)OC)N1CCO[C@@H](CO)C1 ZINC000226814295 134370086 /nfs/dbraw/zinc/37/00/86/134370086.db2.gz UBIVIPRAWAZCKJ-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CC(C)(O)C(C)(C)NC(=O)N1CCOCC1 ZINC000227114724 134372609 /nfs/dbraw/zinc/37/26/09/134372609.db2.gz ZPCQUYKOAJBVCI-UHFFFAOYSA-N 0 0 230.308 0.578 10 0 BCAERN CCCCOC[C@H](O)CN1CCOC[C@@H]1C ZINC000227905557 134399209 /nfs/dbraw/zinc/39/92/09/134399209.db2.gz AJTUMKAMCXEINP-NWDGAFQWSA-N 0 0 231.336 0.885 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@H]1CCCO1 ZINC000187631412 134472308 /nfs/dbraw/zinc/47/23/08/134472308.db2.gz CPMCTIRFQCWWPV-BXKDBHETSA-N 0 0 241.287 0.720 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(C(=O)OC)CC1 ZINC000187873180 134474209 /nfs/dbraw/zinc/47/42/09/134474209.db2.gz LXUJEAPZZLGIQR-MRVPVSSYSA-N 0 0 229.276 0.338 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCCCOCCO ZINC000190100043 134556024 /nfs/dbraw/zinc/55/60/24/134556024.db2.gz BLTUCAOERGRVQS-QWRGUYRKSA-N 0 0 245.319 0.317 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NC(C)(C)CC(N)=O ZINC000190227677 134558670 /nfs/dbraw/zinc/55/86/70/134558670.db2.gz GKYPPJBFGIJOMK-IUCAKERBSA-N 0 0 242.319 0.572 10 0 BCAERN CO[C@H](C)[C@H](C)NC(=O)NCC[C@H](C)O ZINC000190677268 134562980 /nfs/dbraw/zinc/56/29/80/134562980.db2.gz TZOPNCXQRIKDID-XHNCKOQMSA-N 0 0 218.297 0.480 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)NCCCF ZINC000191499449 134573201 /nfs/dbraw/zinc/57/32/01/134573201.db2.gz CMNHIQWBUVMGHL-QMMMGPOBSA-N 0 0 231.271 0.266 10 0 BCAERN COC(=O)CCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130875336 134624147 /nfs/dbraw/zinc/62/41/47/134624147.db2.gz LVRIOYQQMNVFGE-RKDXNWHRSA-N 0 0 229.276 0.575 10 0 BCAERN CN(C)C(=O)N(C)[C@@H]1CCCC[C@H]1O ZINC000131363734 134629484 /nfs/dbraw/zinc/62/94/84/134629484.db2.gz MESSWCXLLLGQTK-RKDXNWHRSA-N 0 0 200.282 0.903 10 0 BCAERN NS(=O)(=O)c1ccc(C=O)c(F)c1 ZINC000238624789 134695485 /nfs/dbraw/zinc/69/54/85/134695485.db2.gz LGDBSWASAZAHKK-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN CCC[C@H](C(=O)OCC)N1CCO[C@H](CO)C1 ZINC000135823213 134756104 /nfs/dbraw/zinc/75/61/04/134756104.db2.gz CYXJSPYBUZSYGN-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN Nc1ccc(NC(=O)CCn2cncn2)cn1 ZINC000061680541 134800055 /nfs/dbraw/zinc/80/00/55/134800055.db2.gz LJLQAOFITBWWAT-UHFFFAOYSA-N 0 0 232.247 0.284 10 0 BCAERN Cc1cc(=O)c(C(=O)N[C@@H](C)CCO)c[nH]1 ZINC000227613608 134976510 /nfs/dbraw/zinc/97/65/10/134976510.db2.gz DCWNOJHNXOHTFK-ZETCQYMHSA-N 0 0 224.260 0.184 10 0 BCAERN C[C@@H]1CCCC[C@@H]1[C@H]1NC(=O)[C@@H]2COCCN21 ZINC000248372803 135000003 /nfs/dbraw/zinc/00/00/03/135000003.db2.gz CTMRUVKZTZPKHE-RHYQMDGZSA-N 0 0 238.331 0.969 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@H]([C@H](C)O)C1 ZINC000248414954 135007028 /nfs/dbraw/zinc/00/70/28/135007028.db2.gz NKEPMYPPZRXBRV-GUBZILKMSA-N 0 0 215.293 0.498 10 0 BCAERN Nc1ccccc1C(=O)NCc1ncc[nH]1 ZINC000070819246 135013424 /nfs/dbraw/zinc/01/34/24/135013424.db2.gz WPQLYVCPIONOSA-UHFFFAOYSA-N 0 0 216.244 0.922 10 0 BCAERN CC[C@@H]1[C@@H](C)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000248476581 135013508 /nfs/dbraw/zinc/01/35/08/135013508.db2.gz NSVXYUAAGMSIDL-LPEHRKFASA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CCCNC(=O)[C@H]1C ZINC000248949965 135027434 /nfs/dbraw/zinc/02/74/34/135027434.db2.gz CWNOPABOQVHKAM-HLTSFMKQSA-N 0 0 210.277 0.379 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N1CCCNC(=O)[C@H]1C ZINC000248949969 135027661 /nfs/dbraw/zinc/02/76/61/135027661.db2.gz CWNOPABOQVHKAM-IWSPIJDZSA-N 0 0 210.277 0.379 10 0 BCAERN CC[C@H](O)CN1CCOC[C@H]1c1nc(C)no1 ZINC000249270105 135037254 /nfs/dbraw/zinc/03/72/54/135037254.db2.gz APHOBUOLAICZPE-UWVGGRQHSA-N 0 0 241.291 0.522 10 0 BCAERN CC(C)CNC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000077369758 135062977 /nfs/dbraw/zinc/06/29/77/135062977.db2.gz YQAMQMXNRVTXRQ-QWRGUYRKSA-N 0 0 228.336 0.868 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)NCC1CC1 ZINC000077370776 135063083 /nfs/dbraw/zinc/06/30/83/135063083.db2.gz JGYPKEPWXCPOCZ-NXEZZACHSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CC(=O)N(C)CC1CC1 ZINC000077368022 135063521 /nfs/dbraw/zinc/06/35/21/135063521.db2.gz SPOCYFHWTYECJB-PHIMTYICSA-N 0 0 240.347 0.964 10 0 BCAERN COC[C@@H](O)CN(C)c1ncncc1Cl ZINC000163706824 135074690 /nfs/dbraw/zinc/07/46/90/135074690.db2.gz MPUFYFFPOHJXTE-ZETCQYMHSA-N 0 0 231.683 0.574 10 0 BCAERN CCn1ccnc1CSC[C@H](O)CO ZINC000086660640 135091539 /nfs/dbraw/zinc/09/15/39/135091539.db2.gz IDCMVSUPVLMGJI-MRVPVSSYSA-N 0 0 216.306 0.489 10 0 BCAERN CC(C)N(C(=O)CSC[C@@H](O)CO)C(C)C ZINC000086660573 135091971 /nfs/dbraw/zinc/09/19/71/135091971.db2.gz LFDNSAJIFQVCQL-JTQLQIEISA-N 0 0 249.376 0.718 10 0 BCAERN Cc1cccc(CSC[C@@H](O)CO)n1 ZINC000086660139 135092892 /nfs/dbraw/zinc/09/28/92/135092892.db2.gz MYJCVZPTFYLJCJ-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN CCCCNC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660350 135092939 /nfs/dbraw/zinc/09/29/39/135092939.db2.gz NIBZBAQZFSRZDA-RKDXNWHRSA-N 0 0 235.349 0.378 10 0 BCAERN CC(C)CCNC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660927 135093604 /nfs/dbraw/zinc/09/36/04/135093604.db2.gz IGVKPSTXUPRKMF-ZJUUUORDSA-N 0 0 249.376 0.624 10 0 BCAERN c1nn2ccccc2c1CNC1COC1 ZINC000087194654 135111095 /nfs/dbraw/zinc/11/10/95/135111095.db2.gz BVCKWJYEEREGOD-UHFFFAOYSA-N 0 0 203.245 0.823 10 0 BCAERN Nc1ncc(CN2C[C@H](F)C[C@@H]2CO)s1 ZINC000261531769 135160901 /nfs/dbraw/zinc/16/09/01/135160901.db2.gz HUQDAJLVDDRIAW-RNFRBKRXSA-N 0 0 231.296 0.630 10 0 BCAERN CN(Cc1noc(CN)n1)C[C@H]1CCCCO1 ZINC000261540730 135180499 /nfs/dbraw/zinc/18/04/99/135180499.db2.gz HMUYDLJGBDNWRT-SECBINFHSA-N 0 0 240.307 0.529 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)CC(C)(C)O1 ZINC000261543465 135184178 /nfs/dbraw/zinc/18/41/78/135184178.db2.gz SSRWEBUZSIFITB-QMMMGPOBSA-N 0 0 240.307 0.528 10 0 BCAERN CC1(C)CCCN1C(=O)COC1C[NH2+]C1 ZINC000261555708 135195608 /nfs/dbraw/zinc/19/56/08/135195608.db2.gz VCMSUNDVKKZHAQ-UHFFFAOYSA-N 0 0 212.293 0.376 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@@H](N)C(F)(F)F ZINC000261560560 135201475 /nfs/dbraw/zinc/20/14/75/135201475.db2.gz AATRHZXHRZUIDQ-KVQBGUIXSA-N 0 0 226.198 0.170 10 0 BCAERN CN(C(=O)CN1CC(O)(C2CC2)C1)C1CC1 ZINC000084377095 135214840 /nfs/dbraw/zinc/21/48/40/135214840.db2.gz WHAAUJNMEAHNKJ-UHFFFAOYSA-N 0 0 224.304 0.064 10 0 BCAERN N[C@H](C(=O)N[C@H]1CCCOC1)C(F)(F)F ZINC000261578562 135219676 /nfs/dbraw/zinc/21/96/76/135219676.db2.gz LQXHLRZLZAWXEB-NTSWFWBYSA-N 0 0 226.198 0.171 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@@H]1CCCCO1 ZINC000261960093 135267239 /nfs/dbraw/zinc/26/72/39/135267239.db2.gz PLEWTIXUFZZNCJ-VWYCJHECSA-N 0 0 242.319 0.049 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)[C@H]1CCSC1 ZINC000262224859 135286302 /nfs/dbraw/zinc/28/63/02/135286302.db2.gz JSQNLUXONFJDCR-UTLUCORTSA-N 0 0 244.360 0.327 10 0 BCAERN CC(C)n1ccnc1CN1C[C@H](O)C[C@@H]1CO ZINC000342571964 135291348 /nfs/dbraw/zinc/29/13/48/135291348.db2.gz FRNARKGXAFLYIK-GHMZBOCLSA-N 0 0 239.319 0.392 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@@](C)(O)C1CC1 ZINC000342585623 135292903 /nfs/dbraw/zinc/29/29/03/135292903.db2.gz MDKMZWDOWIMNFH-NMLBEHRDSA-N 0 0 213.277 0.441 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@]1(C)CCCO1 ZINC000262342183 135294036 /nfs/dbraw/zinc/29/40/36/135294036.db2.gz TWJYVYXXFAQSPJ-SCVCMEIPSA-N 0 0 242.319 0.049 10 0 BCAERN O=C([C@H]1CC(F)(F)CN1)N1CCCOCC1 ZINC000262693785 135313970 /nfs/dbraw/zinc/31/39/70/135313970.db2.gz ATXSYKMEPKWTPD-MRVPVSSYSA-N 0 0 234.246 0.233 10 0 BCAERN O=C(NC[C@H]1CCCOC1)[C@@H]1CC(F)(F)CN1 ZINC000262913038 135323201 /nfs/dbraw/zinc/32/32/01/135323201.db2.gz FXPGNKXPZGWMOQ-BDAKNGLRSA-N 0 0 248.273 0.526 10 0 BCAERN O=C(NC[C@H]1CCOC1)[C@@H]1CC(F)(F)CN1 ZINC000262970488 135325480 /nfs/dbraw/zinc/32/54/80/135325480.db2.gz LRYKOOXVMVRSRN-SFYZADRCSA-N 0 0 234.246 0.136 10 0 BCAERN Cn1cc(CNC(=O)[C@@H]2CC(F)(F)CN2)cn1 ZINC000263084549 135331575 /nfs/dbraw/zinc/33/15/75/135331575.db2.gz XUSFMTFVQHXYBX-QMMMGPOBSA-N 0 0 244.245 0.034 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@@H]1CCSC1 ZINC000343122072 135358380 /nfs/dbraw/zinc/35/83/80/135358380.db2.gz PCSOSNBBQQPZSZ-YIZRAAEISA-N 0 0 230.333 0.969 10 0 BCAERN C[C@H]1[C@H](CO)CCN1C(=O)N1CCSCC1 ZINC000334345512 135365720 /nfs/dbraw/zinc/36/57/20/135365720.db2.gz OZKRNNXBGAALGH-UWVGGRQHSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](C)[C@H]2CO)O1 ZINC000299898363 135381147 /nfs/dbraw/zinc/38/11/47/135381147.db2.gz YCJGJJNTTUQNTM-LNFKQOIKSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](CSC[C@H](O)CO)O1 ZINC000299997727 135384168 /nfs/dbraw/zinc/38/41/68/135384168.db2.gz VTNGDSXMNFRICM-IWSPIJDZSA-N 0 0 206.307 0.640 10 0 BCAERN CC(C)[C@@H]1N(S(C)(=O)=O)C[C@@]12CCCO2 ZINC000334402653 135391023 /nfs/dbraw/zinc/39/10/23/135391023.db2.gz HOHGJWULTKKGGJ-UWVGGRQHSA-N 0 0 233.333 0.835 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccncc1 ZINC000334284408 135398948 /nfs/dbraw/zinc/39/89/48/135398948.db2.gz FXNWSSNELKZDNP-WPRPVWTQSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1CN(C(=O)N2CCOCC2)CC[C@H]1O ZINC000164592453 135411084 /nfs/dbraw/zinc/41/10/84/135411084.db2.gz IKMHAQIERDZCNT-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN O=C(N1CCC[C@H]1CO)N1CCSCC1 ZINC000334469441 135424299 /nfs/dbraw/zinc/42/42/99/135424299.db2.gz ZDYFMCMNAVDEQW-VIFPVBQESA-N 0 0 230.333 0.612 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CC[C@H]2C)CCOC1 ZINC000343909992 135456447 /nfs/dbraw/zinc/45/64/47/135456447.db2.gz BTAGKAFFDYJOBO-WCABBAIRSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@]1(C(=O)NCCC(C)C)CCOC1 ZINC000352227211 135500330 /nfs/dbraw/zinc/50/03/30/135500330.db2.gz ICTGSKXIGHDADD-NSHDSACASA-N 0 0 215.293 0.954 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCO[C@H]2C)CCOC1 ZINC000353456812 135511401 /nfs/dbraw/zinc/51/14/01/135511401.db2.gz DVHIVNQNARWZPB-IQJOONFLSA-N 0 0 229.276 0.086 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C ZINC000097711975 135632440 /nfs/dbraw/zinc/63/24/40/135632440.db2.gz LBTVZMKXIQLRFJ-IWSPIJDZSA-N 0 0 210.277 0.237 10 0 BCAERN CC[C@@H]1CCN1S(=O)(=O)CC1(C)COC1 ZINC000335389698 136090185 /nfs/dbraw/zinc/09/01/85/136090185.db2.gz RZEZUXHURKTAKA-SECBINFHSA-N 0 0 233.333 0.837 10 0 BCAERN COC(=O)CN1CC[C@@H](CNc2ccccn2)C1 ZINC000151102968 397734566 /nfs/dbraw/zinc/73/45/66/397734566.db2.gz UIMPKDAFIQABJC-NSHDSACASA-N 0 0 249.314 0.988 10 0 BCAERN CC(C)c1noc(N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000301339772 397788450 /nfs/dbraw/zinc/78/84/50/397788450.db2.gz PQTVACCSRSIHLV-SSDOTTSWSA-N 0 0 245.304 0.792 10 0 BCAERN CC(C)N1CCO[C@H](S(C)(=O)=O)CC1 ZINC000616686260 397927435 /nfs/dbraw/zinc/92/74/35/397927435.db2.gz HGTKLCWZOZOBRW-SECBINFHSA-N 0 0 221.322 0.488 10 0 BCAERN CCOCCN1CCN(C(=O)N(C)C)C[C@H]1C ZINC000117282657 397932013 /nfs/dbraw/zinc/93/20/13/397932013.db2.gz MIVXAPYKXXXEIF-LLVKDONJSA-N 0 0 243.351 0.711 10 0 BCAERN N[C@@]1(c2nccs2)CCCS(=O)(=O)C1 ZINC000068940890 397942635 /nfs/dbraw/zinc/94/26/35/397942635.db2.gz KVCFYSOFPDHFCO-QMMMGPOBSA-N 0 0 232.330 0.506 10 0 BCAERN CNC(=S)N[C@@H]1COC[C@@H]1C(C)C ZINC000575460556 397943928 /nfs/dbraw/zinc/94/39/28/397943928.db2.gz GDMZZBPUWCRUQY-HTQZYQBOSA-N 0 0 202.323 0.751 10 0 BCAERN Cc1cnn(C)c1C(=O)[C@H]1COCCO1 ZINC000307002211 397966592 /nfs/dbraw/zinc/96/65/92/397966592.db2.gz BJEZOKOFTLFHNE-MRVPVSSYSA-N 0 0 210.233 0.327 10 0 BCAERN Cc1ccc(C(=O)CN2CCS2(=O)=O)s1 ZINC000306625156 397948972 /nfs/dbraw/zinc/94/89/72/397948972.db2.gz GFXCJSZVGPMHAC-UHFFFAOYSA-N 0 0 245.325 0.885 10 0 BCAERN Cn1nnc(-c2nnc(Cl)s2)n1 ZINC000575466611 397950189 /nfs/dbraw/zinc/95/01/89/397950189.db2.gz KTFUUQYUQIVUIP-UHFFFAOYSA-N 0 0 202.630 0.382 10 0 BCAERN CCOC(=O)[C@@H](O)[C@@H](C(=O)OCC)C(C)C ZINC000219241670 397950401 /nfs/dbraw/zinc/95/04/01/397950401.db2.gz MYKUIPJTFRFCRV-IUCAKERBSA-N 0 0 232.276 0.746 10 0 BCAERN Cc1nnc(CNc2nc(N)ns2)[nH]1 ZINC000307010638 397967913 /nfs/dbraw/zinc/96/79/13/397967913.db2.gz JDZLYKARLUNXRC-UHFFFAOYSA-N 0 0 211.254 0.159 10 0 BCAERN COC[C@H](C)C(=O)N1CCNC(=O)C1(C)C ZINC000110706485 397905059 /nfs/dbraw/zinc/90/50/59/397905059.db2.gz QCPGXXXXMAOXGC-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN O=C([C@@H]1CCC(F)(F)C1)N1CCO[C@H](CO)C1 ZINC000302196554 397906559 /nfs/dbraw/zinc/90/65/59/397906559.db2.gz NMZRPJOSCMHVDL-BDAKNGLRSA-N 0 0 249.257 0.642 10 0 BCAERN COc1c(C(N)=O)cc(C#N)cc1[N+](=O)[O-] ZINC000575645380 398044553 /nfs/dbraw/zinc/04/45/53/398044553.db2.gz FLOCQDNNKHAAPM-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCc2ncc[nH]2)O1 ZINC000087924113 397993174 /nfs/dbraw/zinc/99/31/74/397993174.db2.gz XMBFNJHLWZRDHL-YUMQZZPRSA-N 0 0 209.249 0.593 10 0 BCAERN CC(C)n1nnnc1CN(C)[C@H](C)CO ZINC000120513243 397996745 /nfs/dbraw/zinc/99/67/45/397996745.db2.gz BIBVSMTZHBACIN-MRVPVSSYSA-N 0 0 213.285 0.067 10 0 BCAERN CNC(=O)CN[C@@H](C)c1cncc(F)c1 ZINC000166397916 398002781 /nfs/dbraw/zinc/00/27/81/398002781.db2.gz HEOFCILWCYUIRV-ZETCQYMHSA-N 0 0 211.240 0.617 10 0 BCAERN COC(=O)c1nc(Cl)n(C)c1C(=O)OC ZINC000206066697 398006229 /nfs/dbraw/zinc/00/62/29/398006229.db2.gz BUDJSHGMTXZIOS-UHFFFAOYSA-N 0 0 232.623 0.647 10 0 BCAERN CCc1ccc([C@@H](C)NC(=O)C(N)=O)cc1 ZINC000170314506 398012032 /nfs/dbraw/zinc/01/20/32/398012032.db2.gz RDPPGUKCWFKPDI-MRVPVSSYSA-N 0 0 220.272 0.912 10 0 BCAERN CC1(S(=O)(=O)N[C@@H]2CCC[C@@H](O)C2)CC1 ZINC000649653331 398022528 /nfs/dbraw/zinc/02/25/28/398022528.db2.gz LUQMJUVOSBPNSL-RKDXNWHRSA-N 0 0 233.333 0.762 10 0 BCAERN O=C([O-])[C@@H]1CCSC2(CSC2)N1 ZINC000307027818 397974284 /nfs/dbraw/zinc/97/42/84/397974284.db2.gz MDRILMFMCQVCKH-YFKPBYRVSA-N 0 0 205.304 0.609 10 0 BCAERN N=C1NC(=O)[C@]2(CCCSCC2)O1 ZINC000575518774 397974518 /nfs/dbraw/zinc/97/45/18/397974518.db2.gz UMYVJOPUTUVSLK-MRVPVSSYSA-N 0 0 200.263 0.723 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)[C@@H](C)NC(N)=O)o1 ZINC000048935236 398050113 /nfs/dbraw/zinc/05/01/13/398050113.db2.gz GTYOJRRYOFLZQB-JGVFFNPUSA-N 0 0 239.275 0.822 10 0 BCAERN [NH3+][C@@H](CCn1cnc2ccccc21)C(=O)[O-] ZINC000062535357 398070531 /nfs/dbraw/zinc/07/05/31/398070531.db2.gz CQVUDPOAHFIFAF-QMMMGPOBSA-N 0 0 219.244 0.838 10 0 BCAERN Cc1nc(=NC(=O)[C@@H]2CCC[NH2+][C@H]2C)s[n-]1 ZINC000384212301 398075438 /nfs/dbraw/zinc/07/54/38/398075438.db2.gz BVLLZIMHGWULIC-POYBYMJQSA-N 0 0 240.332 0.595 10 0 BCAERN Cc1c(C2N=NC(=S)N2C)[n+]([O-])cn1C ZINC000584659813 398083323 /nfs/dbraw/zinc/08/33/23/398083323.db2.gz UPEIKPIWRAXUJI-UHFFFAOYSA-N 0 0 225.277 0.051 10 0 BCAERN CCc1ccc([C@@H]([NH3+])c2nnn[n-]2)s1 ZINC000051721080 398057330 /nfs/dbraw/zinc/05/73/30/398057330.db2.gz PSCDZKVTIXEVNW-SSDOTTSWSA-N 0 0 209.278 0.872 10 0 BCAERN O[C@@H]1CN=C(SC(F)(F)F)NC1 ZINC000575499015 398100265 /nfs/dbraw/zinc/10/02/65/398100265.db2.gz PQZXMCWBWHORIO-UHFFFAOYSA-N 0 0 200.185 0.560 10 0 BCAERN CC(C)C[NH2+][C@@]1(C(=O)[O-])CCN(C)C1 ZINC000061991569 167011009 /nfs/dbraw/zinc/01/10/09/167011009.db2.gz XIKCXZHBOAOGJJ-JTQLQIEISA-N 0 0 200.282 0.391 10 0 BCAERN CC(C)NC(=O)CCn1cc(N)ccc1=O ZINC000054048419 167045593 /nfs/dbraw/zinc/04/55/93/167045593.db2.gz RMFSIDZNJVOHIF-UHFFFAOYSA-N 0 0 223.276 0.345 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cnccn1 ZINC000095075988 173407891 /nfs/dbraw/zinc/40/78/91/173407891.db2.gz PEOCVTGDFFSLEC-LURJTMIESA-N 0 0 201.251 0.087 10 0 BCAERN CC(C)NS(=O)(=O)c1ncccn1 ZINC000095088542 167130623 /nfs/dbraw/zinc/13/06/23/167130623.db2.gz MBOGBEFWVXDQTF-UHFFFAOYSA-N 0 0 201.251 0.163 10 0 BCAERN CC(C)SCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093312 322886770 /nfs/dbraw/zinc/88/67/70/322886770.db2.gz PMSMFDGCAVMWSH-SECBINFHSA-N 0 0 233.333 0.348 10 0 BCAERN CC(C)c1nccnc1NCCOCCO ZINC000413022970 487572676 /nfs/dbraw/zinc/57/26/76/487572676.db2.gz HGALVAYEGLGEDH-UHFFFAOYSA-N 0 0 225.292 1.021 10 0 BCAERN OC[C@@H](O)CSCCOC[C@H]1CCCO1 ZINC000530907210 322898238 /nfs/dbraw/zinc/89/82/38/322898238.db2.gz VNGROJZFQCYCNP-NXEZZACHSA-N 0 0 236.333 0.268 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCC(C)(CO)CO ZINC000393871746 487587046 /nfs/dbraw/zinc/58/70/46/487587046.db2.gz KQHHTTUXPKHBRF-UWVGGRQHSA-N 0 0 229.320 0.530 10 0 BCAERN CC(C)OC[C@@H](O)CN1CC(n2cccn2)C1 ZINC000368665798 167261227 /nfs/dbraw/zinc/26/12/27/167261227.db2.gz BFEVFNAERYFXMZ-LBPRGKRZSA-N 0 0 239.319 0.526 10 0 BCAERN CCc1nn(C)cc1CN1C[C@@H](F)C[C@H]1CO ZINC000671489446 487593355 /nfs/dbraw/zinc/59/33/55/487593355.db2.gz IABLVWYXKHZTKC-QWRGUYRKSA-N 0 0 241.310 0.887 10 0 BCAERN CC(C)Oc1ccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000077384543 167300818 /nfs/dbraw/zinc/30/08/18/167300818.db2.gz LPQMJQWVXMVMFX-MNOVXSKESA-N 0 0 239.271 0.919 10 0 BCAERN Cn1ncc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1N ZINC000680474980 487602864 /nfs/dbraw/zinc/60/28/64/487602864.db2.gz NHNOGOBZWAHROI-JGVFFNPUSA-N 0 0 238.291 0.036 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1N ZINC000680474981 487603080 /nfs/dbraw/zinc/60/30/80/487603080.db2.gz NHNOGOBZWAHROI-SFYZADRCSA-N 0 0 238.291 0.036 10 0 BCAERN CC(C)S(=O)(=O)NCC(=O)C(C)(C)C ZINC000072256813 167319655 /nfs/dbraw/zinc/31/96/55/167319655.db2.gz YPXMECFZAJFJHC-UHFFFAOYSA-N 0 0 221.322 0.929 10 0 BCAERN CC(C)S(=O)(=O)c1cnc(N)nc1 ZINC000071494418 167321329 /nfs/dbraw/zinc/32/13/29/167321329.db2.gz NJVQICSHRAKICB-UHFFFAOYSA-N 0 0 201.251 0.241 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000655219711 409610610 /nfs/dbraw/zinc/61/06/10/409610610.db2.gz ZQAPOAKKYUZYOO-QXEWZRGKSA-N 0 0 231.292 0.068 10 0 BCAERN CC(F)(F)CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000662897141 409970102 /nfs/dbraw/zinc/97/01/02/409970102.db2.gz DGNHLMQHOXPPFV-RXMQYKEDSA-N 0 0 228.189 0.755 10 0 BCAERN Cn1nc(CN[C@@H]2CCNC2=O)c2ccccc21 ZINC000680533363 487613268 /nfs/dbraw/zinc/61/32/68/487613268.db2.gz QNIOLUXYYHUDCS-SNVBAGLBSA-N 0 0 244.298 0.551 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000257581482 487613847 /nfs/dbraw/zinc/61/38/47/487613847.db2.gz BPPYRQNPMAEFCI-DTWKUNHWSA-N 0 0 201.266 0.552 10 0 BCAERN O=C(NC1(C2CCC2)CC1)[C@H]1CNC(=O)C1 ZINC000650664951 410287735 /nfs/dbraw/zinc/28/77/35/410287735.db2.gz GTWODPBDMHSXCY-MRVPVSSYSA-N 0 0 222.288 0.571 10 0 BCAERN C[C@]1(C(=O)N[C@@H]2CCC[C@H](O)C2)CCCO1 ZINC000674779844 487617241 /nfs/dbraw/zinc/61/72/41/487617241.db2.gz BURKDQLZKKXAJZ-JFGNBEQYSA-N 0 0 227.304 0.975 10 0 BCAERN CCN(CC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000105280922 169754416 /nfs/dbraw/zinc/75/44/16/169754416.db2.gz HOCBBQFUWWSGIY-JTQLQIEISA-N 0 0 229.324 0.368 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000011639085 166531245 /nfs/dbraw/zinc/53/12/45/166531245.db2.gz MATAMSFPGOORRR-SSDOTTSWSA-N 0 0 217.290 0.459 10 0 BCAERN CC(C)(C)OC(=O)N=C1N[C@H](CO)CS1 ZINC000039123747 166659516 /nfs/dbraw/zinc/65/95/16/166659516.db2.gz XJJSLLRJUUYRNP-ZCFIWIBFSA-N 0 0 232.305 0.975 10 0 BCAERN CC(C)(C)OC(=O)[C@]1(C(=O)[O-])C=C[C@H]([NH3+])C1 ZINC000098091058 166673832 /nfs/dbraw/zinc/67/38/32/166673832.db2.gz FUFMPWOJSGKDTH-WRWORJQWSA-N 0 0 227.260 0.686 10 0 BCAERN CC(C)(C)[C@@H](NC(=O)[C@@H]1CC[NH2+]C1)C(=O)[O-] ZINC000062115697 166699003 /nfs/dbraw/zinc/69/90/03/166699003.db2.gz NYHWZWCTAFLIMZ-SFYZADRCSA-N 0 0 228.292 0.211 10 0 BCAERN CC(C)C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111085302 166710020 /nfs/dbraw/zinc/71/00/20/166710020.db2.gz BHUXRRWKVXJUBR-LLVKDONJSA-N 0 0 237.303 0.767 10 0 BCAERN O=C(NCCn1cnnc1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000394349334 410787315 /nfs/dbraw/zinc/78/73/15/410787315.db2.gz LYAXGOXDPWOVEZ-ILWJIGKKSA-N 0 0 220.276 0.440 10 0 BCAERN CCc1nnc(CN2CCOC[C@@H]2CO)s1 ZINC000661561904 410836256 /nfs/dbraw/zinc/83/62/56/410836256.db2.gz LVKACDMZBVISMB-QMMMGPOBSA-N 0 0 243.332 0.294 10 0 BCAERN OC[C@H]1COCCN1CCO[C@@H]1CC1(F)F ZINC000661563144 410839428 /nfs/dbraw/zinc/83/94/28/410839428.db2.gz VIZIYPVSAFUVOA-DTWKUNHWSA-N 0 0 237.246 0.104 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000040483001 410877284 /nfs/dbraw/zinc/87/72/84/410877284.db2.gz OEZHVWQLBKQPLE-YIZRAAEISA-N 0 0 230.308 0.729 10 0 BCAERN CC(C)N1C[C@@H](C(=O)Nc2ncc[nH]2)CC1=O ZINC000070156116 167028402 /nfs/dbraw/zinc/02/84/02/167028402.db2.gz NAEVJZPMECSXNL-QMMMGPOBSA-N 0 0 236.275 0.027 10 0 BCAERN CC(C)NC(=O)[C@@H](C)N1CCCC[C@@H]1C(=O)[O-] ZINC000035297274 167079926 /nfs/dbraw/zinc/07/99/26/167079926.db2.gz CSFJDWACHIJVOE-NXEZZACHSA-N 0 0 242.319 0.839 10 0 BCAERN CC(C)NC(=O)[C@H](C)Sc1nnc(N)n1C ZINC000042583766 167084236 /nfs/dbraw/zinc/08/42/36/167084236.db2.gz HXULFVPHYOBBGF-LURJTMIESA-N 0 0 243.336 0.403 10 0 BCAERN CC(C)[NH2+]CC(=O)N(C)CCCC(=O)[O-] ZINC000040481085 167095173 /nfs/dbraw/zinc/09/51/73/167095173.db2.gz CJRJQZTXWFDBJP-UHFFFAOYSA-N 0 0 216.281 0.308 10 0 BCAERN CC(C)[NH2+]CC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070556882 167098057 /nfs/dbraw/zinc/09/80/57/167098057.db2.gz YAUPWMVEEHZKBR-ZJUUUORDSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@](C)(C(=O)[O-])C1 ZINC000062870420 167098338 /nfs/dbraw/zinc/09/83/38/167098338.db2.gz GSCYFOBZTLZROI-LBPRGKRZSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000104212937 167099869 /nfs/dbraw/zinc/09/98/69/167099869.db2.gz BGTMSABJLHFGMA-ZJUUUORDSA-N 0 0 242.319 0.554 10 0 BCAERN CC(C)NS(=O)(=O)c1ccc(N)cn1 ZINC000036222547 167129825 /nfs/dbraw/zinc/12/98/25/167129825.db2.gz KBPDJASUQJBONO-UHFFFAOYSA-N 0 0 215.278 0.351 10 0 BCAERN CC(C)Nc1ncc2c(n1)N(C)C(=O)C2 ZINC000000004103 167150472 /nfs/dbraw/zinc/15/04/72/167150472.db2.gz VVKJVQIXUVZQFE-UHFFFAOYSA-N 0 0 206.249 0.816 10 0 BCAERN CC(C)Oc1[nH]c(=O)[nH]c(=O)c1C(C)C ZINC000169434706 167285217 /nfs/dbraw/zinc/28/52/17/167285217.db2.gz ISDBQYCJRHBXGS-UHFFFAOYSA-N 0 0 212.249 0.974 10 0 BCAERN CC(C)S(=O)(=O)Nc1ccncc1N ZINC000062725978 167316458 /nfs/dbraw/zinc/31/64/58/167316458.db2.gz BELZMGVVLCICMM-UHFFFAOYSA-N 0 0 215.278 0.236 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCS(=O)CC1 ZINC000049691985 167344013 /nfs/dbraw/zinc/34/40/13/167344013.db2.gz DSOCJWZNTRRGMR-QMMMGPOBSA-N 0 0 219.306 0.160 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]1C ZINC000035777283 167345533 /nfs/dbraw/zinc/34/55/33/167345533.db2.gz LQBNITNHVHNBRY-IUCAKERBSA-N 0 0 201.266 0.816 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCNC(=O)[C@@H]1C ZINC000106516422 167375836 /nfs/dbraw/zinc/37/58/36/167375836.db2.gz KJNPDNTVUXFNQL-BDAKNGLRSA-N 0 0 227.308 0.561 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1c[nH]cn1 ZINC000069947882 167383974 /nfs/dbraw/zinc/38/39/74/167383974.db2.gz PGNLYTCOCKGDIE-SSDOTTSWSA-N 0 0 217.294 0.733 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)N[C@H](C)C(=O)[O-] ZINC000042476748 167395676 /nfs/dbraw/zinc/39/56/76/167395676.db2.gz NCIVQLPLSFAMNU-RKDXNWHRSA-N 0 0 245.323 0.345 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000049196760 167395826 /nfs/dbraw/zinc/39/58/26/167395826.db2.gz LPLCOFUKIQUWBU-KXUCPTDWSA-N 0 0 242.319 0.410 10 0 BCAERN OCc1ccnc(N2CCC[C@H]2CO)c1 ZINC000042433382 411006594 /nfs/dbraw/zinc/00/65/94/411006594.db2.gz KBOUIMMSCRVAQS-JTQLQIEISA-N 0 0 208.261 0.535 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CNC(=O)C2)ccn1 ZINC000110367222 411085045 /nfs/dbraw/zinc/08/50/45/411085045.db2.gz NJSSPBHYXQPAET-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN CC(C)CCN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110351560 411082679 /nfs/dbraw/zinc/08/26/79/411082679.db2.gz HMSTWPYKZFPJED-SECBINFHSA-N 0 0 212.293 0.627 10 0 BCAERN Cc1nc(CNC(=O)[C@@H]2CNC(=O)C2)cs1 ZINC000110360741 411082707 /nfs/dbraw/zinc/08/27/07/411082707.db2.gz NPVWDOANIWLZKV-ZETCQYMHSA-N 0 0 239.300 0.204 10 0 BCAERN O=C(NC[C@@H]1Cc2ccccc21)[C@H]1CNC(=O)C1 ZINC000110360796 411083799 /nfs/dbraw/zinc/08/37/99/411083799.db2.gz ZTMCZAWABVEFBB-WDEREUQCSA-N 0 0 244.294 0.579 10 0 BCAERN CCN(C[C@H]1CCOC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361829 411084724 /nfs/dbraw/zinc/08/47/24/411084724.db2.gz HKKWGAAUWRAATQ-ZJUUUORDSA-N 0 0 240.303 0.008 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@@H]1CCC(=O)NC1 ZINC000106869453 411129936 /nfs/dbraw/zinc/12/99/36/411129936.db2.gz MJXOAURCTIWYEA-NXEZZACHSA-N 0 0 240.303 0.198 10 0 BCAERN CO[C@@H]1CCC[C@@H]1OC(=O)[C@@H]1COCCN1C ZINC000108177103 411142951 /nfs/dbraw/zinc/14/29/51/411142951.db2.gz LMYIYXHTJKSFGO-AXFHLTTASA-N 0 0 243.303 0.428 10 0 BCAERN Cn1ncc(N2CCCCN2)c(Cl)c1=O ZINC000400685681 411159230 /nfs/dbraw/zinc/15/92/30/411159230.db2.gz YPBVUFYVDOTPDV-UHFFFAOYSA-N 0 0 228.683 0.539 10 0 BCAERN O=C(NCc1csc(=O)[nH]1)n1ccnc1 ZINC000231713630 411185149 /nfs/dbraw/zinc/18/51/49/411185149.db2.gz DUPLHKNHMQYPCM-UHFFFAOYSA-N 0 0 224.245 0.391 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000128978310 411194031 /nfs/dbraw/zinc/19/40/31/411194031.db2.gz GJKCIRSYIOBNHM-WPRPVWTQSA-N 0 0 230.308 0.585 10 0 BCAERN CC(C)n1ccnc(-n2cc(N)cn2)c1=O ZINC000061769859 167770683 /nfs/dbraw/zinc/77/06/83/167770683.db2.gz HXNUWYCEAOUCJI-UHFFFAOYSA-N 0 0 219.248 0.592 10 0 BCAERN CCN1C(=O)N[C@H](c2ccnn2C)C1=O ZINC000402274102 411205692 /nfs/dbraw/zinc/20/56/92/411205692.db2.gz NTYGABVGEOKPOL-SSDOTTSWSA-N 0 0 208.221 0.033 10 0 BCAERN CC(C)n1nnnc1CN(C[C@@H](C)O)C1CC1 ZINC000653898758 411216007 /nfs/dbraw/zinc/21/60/07/411216007.db2.gz PSWVCKNOWOGQTB-SECBINFHSA-N 0 0 239.323 0.599 10 0 BCAERN CC(C)CCN(C)C(=O)[C@@H](C)NC(N)=O ZINC000048934657 411221065 /nfs/dbraw/zinc/22/10/65/411221065.db2.gz VPISEGNORLHLJD-MRVPVSSYSA-N 0 0 215.297 0.548 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H](C)NS(C)(=O)=O ZINC000049037010 411223395 /nfs/dbraw/zinc/22/33/95/411223395.db2.gz VIWIXVXRNFNGHE-SFYZADRCSA-N 0 0 236.337 0.085 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccccn1 ZINC000049498235 411236717 /nfs/dbraw/zinc/23/67/17/411236717.db2.gz WNIWOASWQYHENI-SECBINFHSA-N 0 0 219.244 0.090 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1cccs1 ZINC000049498655 411238638 /nfs/dbraw/zinc/23/86/38/411238638.db2.gz FKVHUQCPVLZXLD-ZETCQYMHSA-N 0 0 224.285 0.757 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2c[nH]nc2N)C1 ZINC000616632491 411241684 /nfs/dbraw/zinc/24/16/84/411241684.db2.gz JYUPUWRUHGHILP-QMMMGPOBSA-N 0 0 239.279 0.095 10 0 BCAERN COC(=O)N1CCO[C@@H](c2c[nH]nc2N)CC1 ZINC000616663998 411261369 /nfs/dbraw/zinc/26/13/69/411261369.db2.gz ZGRSHZWYLHBGNT-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN CC/C=C/[C@@H](O)[C@@H](CO)NC(=O)CCC ZINC000098087745 167857502 /nfs/dbraw/zinc/85/75/02/167857502.db2.gz RFUHJMNJCTZWHV-NDDURPPSSA-N 0 0 215.293 0.591 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2CCCO2)[C@@H]1CO ZINC000226328181 411278831 /nfs/dbraw/zinc/27/88/31/411278831.db2.gz YRRVSAYBYWNKNX-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN Nc1nnc([C@H]2CCCS2(=O)=O)s1 ZINC000575456001 411288948 /nfs/dbraw/zinc/28/89/48/411288948.db2.gz LZBVGNPAOWVMAN-SCSAIBSYSA-N 0 0 219.291 0.370 10 0 BCAERN COC(=O)c1cn(C)nc1CN1CCOCC1 ZINC000575441494 411297778 /nfs/dbraw/zinc/29/77/78/411297778.db2.gz RQIUBTMCUKRNSD-UHFFFAOYSA-N 0 0 239.275 0.039 10 0 BCAERN O[C@@]1(CNc2nncs2)CCSC1 ZINC000575563924 411318961 /nfs/dbraw/zinc/31/89/61/411318961.db2.gz ZPEKQPCUHLODQL-SSDOTTSWSA-N 0 0 217.319 0.818 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1c[nH]nc1N ZINC000616649638 411260252 /nfs/dbraw/zinc/26/02/52/411260252.db2.gz OVBMFXAAPURLHH-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccnc(N)c2)C1 ZINC000616633396 411260326 /nfs/dbraw/zinc/26/03/26/411260326.db2.gz UVPFQFABOWNHPW-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)[C@@H](C)CO1 ZINC000403947461 411368362 /nfs/dbraw/zinc/36/83/62/411368362.db2.gz KRMIBFGPEYBYHL-LPEHRKFASA-N 0 0 240.303 0.148 10 0 BCAERN O=C([O-])C12CC(C1)C[N@@H+]2Cc1ccno1 ZINC000656761237 411344678 /nfs/dbraw/zinc/34/46/78/411344678.db2.gz PSJCXQNJOLJRAN-UHFFFAOYSA-N 0 0 208.217 0.724 10 0 BCAERN CC1(CNC(=O)c2ccnnc2)COC1 ZINC000131707918 168039267 /nfs/dbraw/zinc/03/92/67/168039267.db2.gz RSPVSJRKGRTVCS-UHFFFAOYSA-N 0 0 207.233 0.243 10 0 BCAERN CC1(NS(=O)(=O)c2c[nH]nc2N)CCCC1 ZINC000042176214 168064318 /nfs/dbraw/zinc/06/43/18/168064318.db2.gz FTWYICQPDTVYDY-UHFFFAOYSA-N 0 0 244.320 0.603 10 0 BCAERN CCN(CC)C(=O)NCC[C@@]1(O)CCOC1 ZINC000404167152 411378666 /nfs/dbraw/zinc/37/86/66/411378666.db2.gz PKKWYOCECSHREE-LLVKDONJSA-N 0 0 230.308 0.579 10 0 BCAERN CC1=CC(=O)N(CCCN2CCOCC2)C1=O ZINC000037393581 168092494 /nfs/dbraw/zinc/09/24/94/168092494.db2.gz GMXMBOYHUZBTBR-UHFFFAOYSA-N 0 0 238.287 0.024 10 0 BCAERN C[C@@H]([NH2+]C1(CO)CCC(C)CC1)C(=O)[O-] ZINC000053117877 168156233 /nfs/dbraw/zinc/15/62/33/168156233.db2.gz HBJFKYYRKWTBML-INWMGODYSA-N 0 0 215.293 0.990 10 0 BCAERN C[C@@H](O)[C@@H](N)C(=O)OC1CCC(C)CC1 ZINC000048633026 168167567 /nfs/dbraw/zinc/16/75/67/168167567.db2.gz TZUTYMSEXWMYPS-QLVNRRSVSA-N 0 0 215.293 0.816 10 0 BCAERN CC1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000035132767 168171095 /nfs/dbraw/zinc/17/10/95/168171095.db2.gz JPCVVAQAMIGRKM-UHFFFAOYSA-N 0 0 223.276 0.511 10 0 BCAERN CCC(=O)Cn1cnc2c1ncnc2N ZINC000050181070 168210540 /nfs/dbraw/zinc/21/05/40/168210540.db2.gz NEBZGXLEKRSDRU-UHFFFAOYSA-N 0 0 205.221 0.388 10 0 BCAERN CCC(=O)N1CCCN(C(=O)CC(C)=O)CC1 ZINC000038102004 168216374 /nfs/dbraw/zinc/21/63/74/168216374.db2.gz YFHPKGBDXBQOPA-UHFFFAOYSA-N 0 0 240.303 0.436 10 0 BCAERN CCC(=O)N1CCC[C@@H](c2nncn2C)C1 ZINC000070255098 168218105 /nfs/dbraw/zinc/21/81/05/168218105.db2.gz GQEFEBPFXQJLJW-SECBINFHSA-N 0 0 222.292 0.931 10 0 BCAERN CCC(=O)N1CCC[C@H](c2nncn2C)C1 ZINC000070255096 168218400 /nfs/dbraw/zinc/21/84/00/168218400.db2.gz GQEFEBPFXQJLJW-VIFPVBQESA-N 0 0 222.292 0.931 10 0 BCAERN CCC(=O)N1CCC[C@H](C(=O)N2CCCN2)C1 ZINC000336356819 168218901 /nfs/dbraw/zinc/21/89/01/168218901.db2.gz YUGXGHNKEOMFGA-JTQLQIEISA-N 0 0 239.319 0.372 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCC[NH2+][C@@H]1C ZINC000656855177 411382272 /nfs/dbraw/zinc/38/22/72/411382272.db2.gz CCLIGWWUXNBECX-BBBLOLIVSA-N 0 0 242.319 0.696 10 0 BCAERN CCC(=O)N[C@H](C)c1nnc2n1CCC2 ZINC000070254979 168239039 /nfs/dbraw/zinc/23/90/39/168239039.db2.gz FWVGXZVCVIXQIR-SSDOTTSWSA-N 0 0 208.265 0.812 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCCC[C@H]1CC(=O)[O-] ZINC000656856617 411385661 /nfs/dbraw/zinc/38/56/61/411385661.db2.gz PEYASVVIAOBAIW-VHSXEESVSA-N 0 0 242.319 0.970 10 0 BCAERN CCC(C)(C)NC(=O)CNCc1nccn1C ZINC000071273581 168290726 /nfs/dbraw/zinc/29/07/26/168290726.db2.gz CPESATLAZZRORX-UHFFFAOYSA-N 0 0 238.335 0.815 10 0 BCAERN C[C@H](NC(=O)Cc1cccc(N)c1)C(=O)N(C)C ZINC000052922594 411456378 /nfs/dbraw/zinc/45/63/78/411456378.db2.gz WVSNDGNDZJBNPK-VIFPVBQESA-N 0 0 249.314 0.404 10 0 BCAERN COC(=O)N1CCOC[C@H](n2ccc(N)n2)C1 ZINC000616659090 411412871 /nfs/dbraw/zinc/41/28/71/411412871.db2.gz NTOPZZZREYCMGH-MRVPVSSYSA-N 0 0 240.263 0.105 10 0 BCAERN [NH3+]CCN1c2ccccc2NC[C@H]1C(=O)[O-] ZINC000616683729 411415213 /nfs/dbraw/zinc/41/52/13/411415213.db2.gz IVLRZPFLDGHKHT-JTQLQIEISA-N 0 0 221.260 0.330 10 0 BCAERN O=c1[nH]ccn1C[C@H](O)c1ccsc1 ZINC000231991822 411434881 /nfs/dbraw/zinc/43/48/81/411434881.db2.gz SYDPRMHOTSDXCI-QMMMGPOBSA-N 0 0 210.258 0.972 10 0 BCAERN CCN(Cc1ccccn1)C(=O)[C@@H]1CNC(=O)C1 ZINC000122327773 169920065 /nfs/dbraw/zinc/92/00/65/169920065.db2.gz AWLJAECSRYEWIH-JTQLQIEISA-N 0 0 247.298 0.566 10 0 BCAERN CC(C)n1ccnc1CN[C@@H]1CCCNC1=O ZINC000657337814 411472543 /nfs/dbraw/zinc/47/25/43/411472543.db2.gz KAJWEBYRGFLTLA-SNVBAGLBSA-N 0 0 236.319 0.832 10 0 BCAERN Cc1c[nH]c(CN[C@@H]2CCCNC2=O)n1 ZINC000657338497 411473189 /nfs/dbraw/zinc/47/31/89/411473189.db2.gz YLYPQEJJOCEJAL-MRVPVSSYSA-N 0 0 208.265 0.086 10 0 BCAERN CNS(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000307709694 411484214 /nfs/dbraw/zinc/48/42/14/411484214.db2.gz NEMOUMIFJBLUKJ-XLPZGREQSA-N 0 0 204.295 0.229 10 0 BCAERN Cc1c[nH]c(C[NH2+][C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000657458710 411517055 /nfs/dbraw/zinc/51/70/55/411517055.db2.gz OBTJYUSMQHGWLE-BDAKNGLRSA-N 0 0 222.292 0.475 10 0 BCAERN Cc1c[nH]c(C[NH2+][C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000657458711 411517549 /nfs/dbraw/zinc/51/75/49/411517549.db2.gz OBTJYUSMQHGWLE-DTWKUNHWSA-N 0 0 222.292 0.475 10 0 BCAERN CN1CCC[C@H]1C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000307067471 411465286 /nfs/dbraw/zinc/46/52/86/411465286.db2.gz KYPKRFPJGBAVKT-VHSXEESVSA-N 0 0 212.293 0.630 10 0 BCAERN CC[N@@H+]1CC[C@H](CNC(=O)N(C)CC(=O)[O-])C1 ZINC000037645299 170015074 /nfs/dbraw/zinc/01/50/74/170015074.db2.gz AQCVACNOTRWZHA-SECBINFHSA-N 0 0 243.307 0.054 10 0 BCAERN CCN1c2cccc(N)c2CS1(=O)=O ZINC000083256967 170041993 /nfs/dbraw/zinc/04/19/93/170041993.db2.gz HCCAARNLMSSUIW-UHFFFAOYSA-N 0 0 212.274 0.939 10 0 BCAERN CCNC(=O)CN(C)C(=O)c1ccc(N)cc1C ZINC000044748826 170054423 /nfs/dbraw/zinc/05/44/23/170054423.db2.gz RTDYKXYMOUTSSO-UHFFFAOYSA-N 0 0 249.314 0.785 10 0 BCAERN CCNC(=O)CN(C)C(=O)c1sccc1N ZINC000040330704 170054490 /nfs/dbraw/zinc/05/44/90/170054490.db2.gz DSPPCPAFOMGHPP-UHFFFAOYSA-N 0 0 241.316 0.538 10 0 BCAERN CCNC(=O)CNc1ncnc2c(C)[nH]nc21 ZINC000041531787 170067252 /nfs/dbraw/zinc/06/72/52/170067252.db2.gz CQNALELSBLWPHJ-UHFFFAOYSA-N 0 0 234.263 0.209 10 0 BCAERN CCNC(=O)COc1cccc(C(N)=S)c1 ZINC000019475986 170068348 /nfs/dbraw/zinc/06/83/48/170068348.db2.gz WAPGVNRGRJPBHP-UHFFFAOYSA-N 0 0 238.312 0.836 10 0 BCAERN CCNC(=O)Cn1cnc2cc(N)ccc21 ZINC000052852957 170071043 /nfs/dbraw/zinc/07/10/43/170071043.db2.gz UIIYAZPIPIODOK-UHFFFAOYSA-N 0 0 218.260 0.755 10 0 BCAERN CCNC(=O)Cn1c(N)nc2c1cccc2F ZINC000037421530 170071167 /nfs/dbraw/zinc/07/11/67/170071167.db2.gz AFYMSLQSUSAAKK-UHFFFAOYSA-N 0 0 236.250 0.894 10 0 BCAERN CCNC(=O)N[C@@H]1CCCn2nc(CC)nc21 ZINC000086990657 170082872 /nfs/dbraw/zinc/08/28/72/170082872.db2.gz KNQJJORBFNNFTQ-MRVPVSSYSA-N 0 0 237.307 0.995 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=NCCCS1 ZINC000049221568 170088015 /nfs/dbraw/zinc/08/80/15/170088015.db2.gz BVIGVQQLDHIDIN-SSDOTTSWSA-N 0 0 215.322 0.594 10 0 BCAERN CCNC(=O)[C@@H](C)NCc1cn2ccccc2n1 ZINC000042213521 170088223 /nfs/dbraw/zinc/08/82/23/170088223.db2.gz OUOPJZWFSNVWMJ-SNVBAGLBSA-N 0 0 246.314 0.949 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1c(N)c(C)nn1C ZINC000049193599 170089416 /nfs/dbraw/zinc/08/94/16/170089416.db2.gz JHUMLAPGGCEDDQ-SSDOTTSWSA-N 0 0 225.296 0.247 10 0 BCAERN CCNC(=O)[C@@H](C)Sc1nc(N)cc(N)n1 ZINC000006977956 170089997 /nfs/dbraw/zinc/08/99/97/170089997.db2.gz HYPQTFBOUBJNCN-RXMQYKEDSA-N 0 0 241.320 0.258 10 0 BCAERN CCNC(=O)[C@H](C)NC1=N[C@H](C)CS1 ZINC000049221633 170094675 /nfs/dbraw/zinc/09/46/75/170094675.db2.gz ZXAWOGJMCQQQKV-RQJHMYQMSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)c1ccc(N)c(NCCCO)c1 ZINC000103954749 170102334 /nfs/dbraw/zinc/10/23/34/170102334.db2.gz HLNWHEMYSUGVDR-UHFFFAOYSA-N 0 0 237.303 0.813 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N[C@H](C(=O)[O-])C(C)(C)C ZINC000061297842 170107347 /nfs/dbraw/zinc/10/73/47/170107347.db2.gz NYKPJTGLAMGHOC-MRVPVSSYSA-N 0 0 244.335 0.990 10 0 BCAERN CCNS(=O)(=O)c1cc(N)c(F)cc1F ZINC000021520953 170137081 /nfs/dbraw/zinc/13/70/81/170137081.db2.gz JLUJTJYYPJNIGR-UHFFFAOYSA-N 0 0 236.243 0.845 10 0 BCAERN CCN[C@H](C(N)=O)c1cc(OC)ccc1OC ZINC000037869709 170156372 /nfs/dbraw/zinc/15/63/72/170156372.db2.gz JMFCXTSKQNQRQI-NSHDSACASA-N 0 0 238.287 0.840 10 0 BCAERN CCNc1cc(C(=O)N2CCNC(=O)C2)ccn1 ZINC000050744615 170171112 /nfs/dbraw/zinc/17/11/12/170171112.db2.gz SCOOGVDBBCUQEO-UHFFFAOYSA-N 0 0 248.286 0.085 10 0 BCAERN CCNc1cc(-c2nc(N)n[nH]2)ccn1 ZINC000005853638 170171368 /nfs/dbraw/zinc/17/13/68/170171368.db2.gz RSIWCIZJVPDTSC-UHFFFAOYSA-N 0 0 204.237 0.881 10 0 BCAERN CCNc1cc(CN2CCC[C@H]2C(N)=O)ccn1 ZINC000052718350 170172239 /nfs/dbraw/zinc/17/22/39/170172239.db2.gz KSFPUHNRLYFRAQ-NSHDSACASA-N 0 0 248.330 0.963 10 0 BCAERN CCNc1ccc(S(C)(=O)=O)nc1 ZINC000036932099 170174429 /nfs/dbraw/zinc/17/44/29/170174429.db2.gz CEXWGFZPNQHJIQ-UHFFFAOYSA-N 0 0 200.263 0.917 10 0 BCAERN CCNc1ncnc(N(CC)CCO)c1N ZINC000040707266 170178418 /nfs/dbraw/zinc/17/84/18/170178418.db2.gz XDVUTXQWCXMXER-UHFFFAOYSA-N 0 0 225.296 0.309 10 0 BCAERN CCNc1ncccc1C(=O)N(C)C[C@@H](C)O ZINC000051843723 170178618 /nfs/dbraw/zinc/17/86/18/170178618.db2.gz MOENTJBWGLEIEA-SECBINFHSA-N 0 0 237.303 0.966 10 0 BCAERN CCNc1ncnc(C(=O)OCC)c1N ZINC000097758625 170178621 /nfs/dbraw/zinc/17/86/21/170178621.db2.gz BIUIRCJAYRKGBK-UHFFFAOYSA-N 0 0 210.237 0.667 10 0 BCAERN CCOC(=O)C(O)=C1CCCOC1=O ZINC000255998210 170182643 /nfs/dbraw/zinc/18/26/43/170182643.db2.gz QXLVJJUNRSQXID-SREVYHEPSA-N 0 0 200.190 0.699 10 0 BCAERN CCOC(=O)C=C1NC[C@](C)(O)[C@@H]1CC ZINC000039101701 170183318 /nfs/dbraw/zinc/18/33/18/170183318.db2.gz ZIYVTNGOWWBDEV-ICDDFLLVSA-N 0 0 213.277 0.814 10 0 BCAERN CCOC(=O)C(O)=C1CCCOC1=O ZINC000095932345 170184311 /nfs/dbraw/zinc/18/43/11/170184311.db2.gz QOXATIJSJKOWHZ-LURJTMIESA-N 0 0 200.190 0.072 10 0 BCAERN CCOC(=O)C(C)(C)NC(=O)[C@@H](C)COC ZINC000103393596 170187090 /nfs/dbraw/zinc/18/70/90/170187090.db2.gz NKEKHDPZKYSELS-QMMMGPOBSA-N 0 0 231.292 0.727 10 0 BCAERN CCOC(=O)CC(=O)CSc1nc[nH]n1 ZINC000070168895 170193383 /nfs/dbraw/zinc/19/33/83/170193383.db2.gz XIGSIEMUUWTCOV-UHFFFAOYSA-N 0 0 229.261 0.419 10 0 BCAERN CCOC(=O)CCN1CCCC[C@H]1C(=O)OC ZINC000120538629 170205628 /nfs/dbraw/zinc/20/56/28/170205628.db2.gz UIWABTVHYFNZJH-JTQLQIEISA-N 0 0 243.303 0.967 10 0 BCAERN CCOC(=O)CCc1c(C)nc(C)[nH]c1=O ZINC000096190262 170211776 /nfs/dbraw/zinc/21/17/76/170211776.db2.gz SVRWRDRMXMVRBI-UHFFFAOYSA-N 0 0 224.260 0.882 10 0 BCAERN CCOC(=O)CN(C)C[C@@](C)(O)CC ZINC000119486378 170215402 /nfs/dbraw/zinc/21/54/02/170215402.db2.gz PWSWFMCQFRUXJI-JTQLQIEISA-N 0 0 203.282 0.642 10 0 BCAERN CCOC(=O)Cc1ccc(C=O)c(N)n1 ZINC000095773406 170235414 /nfs/dbraw/zinc/23/54/14/170235414.db2.gz MBLJOEHIFRDMRB-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cn1c2cc(N)ccc2oc1=O ZINC000035329098 170236727 /nfs/dbraw/zinc/23/67/27/170236727.db2.gz IEKFSGYUJMTGRB-UHFFFAOYSA-N 0 0 236.227 0.740 10 0 BCAERN CCOC(=O)Cc1nccc(C=O)c1N ZINC000095769123 170236751 /nfs/dbraw/zinc/23/67/51/170236751.db2.gz DEQOYHPRRQSTTR-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cc1nc(C)cc(C=O)n1 ZINC000095757133 170237285 /nfs/dbraw/zinc/23/72/85/170237285.db2.gz GSTWCKDAFZAILU-UHFFFAOYSA-N 0 0 208.217 0.703 10 0 BCAERN CCOC(=O)Cn1ccc(C)c(O)c1=O ZINC000039097190 170237937 /nfs/dbraw/zinc/23/79/37/170237937.db2.gz MJAWOSKCOWZADI-UHFFFAOYSA-N 0 0 211.217 0.425 10 0 BCAERN CCOC(=O)[C@@H](O)Cc1nc(C)cs1 ZINC000076165134 170255238 /nfs/dbraw/zinc/25/52/38/170255238.db2.gz WUSQBBWVUNCIKB-ZETCQYMHSA-N 0 0 215.274 0.918 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)N[C@H](C)C(C)C ZINC000049372436 170267450 /nfs/dbraw/zinc/26/74/50/170267450.db2.gz SDBUAPWUUOQRKX-ZJUUUORDSA-N 0 0 244.335 0.688 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@H](O)COCC(C)C ZINC000049372851 170267791 /nfs/dbraw/zinc/26/77/91/170267791.db2.gz YGFLBXUZVZLLHK-QWRGUYRKSA-N 0 0 247.335 0.561 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)N(CC)CC ZINC000049373770 170268738 /nfs/dbraw/zinc/26/87/38/170268738.db2.gz HYJOMTLRHGTJRM-ZJUUUORDSA-N 0 0 244.335 0.785 10 0 BCAERN CCOC(=O)[C@H](N)CCOCC1CC1 ZINC000062545495 170273586 /nfs/dbraw/zinc/27/35/86/170273586.db2.gz YPNVOPHHKQINII-SECBINFHSA-N 0 0 201.266 0.694 10 0 BCAERN CCOC(=O)[C@H](N)COC[C@@H]1CCCO1 ZINC000045476325 170274549 /nfs/dbraw/zinc/27/45/49/170274549.db2.gz HIIPQSBDRKOJRH-DTWKUNHWSA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@H](N)COC1CCCC1 ZINC000045505624 170275172 /nfs/dbraw/zinc/27/51/72/170275172.db2.gz QLDAWIAFBPIRCA-SECBINFHSA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@H](N)COCC(F)(F)F ZINC000045506386 170275529 /nfs/dbraw/zinc/27/55/29/170275529.db2.gz YREQBTSHNNHNRG-RXMQYKEDSA-N 0 0 215.171 0.456 10 0 BCAERN CCOC(=O)[C@H]1SC(NC(C)=O)=N[C@@H]1C ZINC000028628371 170282614 /nfs/dbraw/zinc/28/26/14/170282614.db2.gz CTJRIILUWVFRPV-VDTYLAMSSA-N 0 0 230.289 0.546 10 0 BCAERN CCOC(=O)[C@H]1SC(NC(C)=O)=N[C@H]1C ZINC000028628374 170282953 /nfs/dbraw/zinc/28/29/53/170282953.db2.gz CTJRIILUWVFRPV-FSPLSTOPSA-N 0 0 230.289 0.546 10 0 BCAERN CCOC(=O)[C@]1(C)C(=O)C(=O)O[C@@H]1CC ZINC000038647087 170285755 /nfs/dbraw/zinc/28/57/55/170285755.db2.gz MDCJZBLMUIGLDD-LDWIPMOCSA-N 0 0 214.217 0.460 10 0 BCAERN CCOC(=O)[C@]1(C(N)=O)O[C@@]1(C)C(C)C ZINC000003957694 170285985 /nfs/dbraw/zinc/28/59/85/170285985.db2.gz MHYJIDJBZIRGGN-UWVGGRQHSA-N 0 0 215.249 0.219 10 0 BCAERN CCOC(=O)c1c(C)[nH]c2c1ncn(C)c2=O ZINC000098181340 170287100 /nfs/dbraw/zinc/28/71/00/170287100.db2.gz ASMQPXUYGAXRDF-UHFFFAOYSA-N 0 0 235.243 0.747 10 0 BCAERN CCOC(=O)c1c(C)c2c(cn[nH]c2=O)n1C ZINC000034218136 170287478 /nfs/dbraw/zinc/28/74/78/170287478.db2.gz FPAQBPNVLDLDTM-UHFFFAOYSA-N 0 0 235.243 0.747 10 0 BCAERN CCOC(=O)c1c(N)nc(Br)n1C ZINC000259718193 170288668 /nfs/dbraw/zinc/28/86/68/170288668.db2.gz AVDWCXVLEJVFDU-UHFFFAOYSA-N 0 0 248.080 0.942 10 0 BCAERN CCOC(=O)c1c(NC(N)=O)nc2n1CCC2 ZINC000004626494 170288806 /nfs/dbraw/zinc/28/88/06/170288806.db2.gz JODOECXGXMBMQC-UHFFFAOYSA-N 0 0 238.247 0.497 10 0 BCAERN CCOC(=O)c1c(N)n[nH]c1NC(C)=O ZINC000206597032 170289179 /nfs/dbraw/zinc/28/91/79/170289179.db2.gz ONYQZWGNKPZUBC-UHFFFAOYSA-N 0 0 212.209 0.127 10 0 BCAERN CCOC(=O)c1cc(C(OC)OC)ncn1 ZINC000095757153 170291652 /nfs/dbraw/zinc/29/16/52/170291652.db2.gz ZWSZAFQDYFLISO-UHFFFAOYSA-N 0 0 226.232 0.945 10 0 BCAERN CCOC(=O)c1cn(C)c(=O)c(C)c1O ZINC000021993455 170300495 /nfs/dbraw/zinc/30/04/95/170300495.db2.gz STKWNFKEAQVCBT-UHFFFAOYSA-N 0 0 211.217 0.576 10 0 BCAERN CCOC(=O)c1nc(N)c(C)c(CO)n1 ZINC000238280770 170306513 /nfs/dbraw/zinc/30/65/13/170306513.db2.gz ISTYTGCMHTWZHS-UHFFFAOYSA-N 0 0 211.221 0.036 10 0 BCAERN CCOC(=O)c1nc(Cc2ccncc2)n(C)n1 ZINC000103920290 170306613 /nfs/dbraw/zinc/30/66/13/170306613.db2.gz SOQVBSRLKBCVPK-UHFFFAOYSA-N 0 0 246.270 0.978 10 0 BCAERN CCOC(=O)c1ncnc2c1nnn2C1CC1 ZINC000097758609 170309067 /nfs/dbraw/zinc/30/90/67/170309067.db2.gz LMFAAQUNYXJMCE-UHFFFAOYSA-N 0 0 233.231 0.733 10 0 BCAERN CCOC(=O)c1snnc1COC ZINC000072441350 170311028 /nfs/dbraw/zinc/31/10/28/170311028.db2.gz ORPIHKJIZJWJMR-UHFFFAOYSA-N 0 0 202.235 0.861 10 0 BCAERN CCOC(=O)n1nc(C(=O)OC)cc1N ZINC000090471323 170311367 /nfs/dbraw/zinc/31/13/67/170311367.db2.gz BAWIWSHHOZWMIS-UHFFFAOYSA-N 0 0 213.193 0.257 10 0 BCAERN CCOC(Cn1cccc1C(N)=O)OCC ZINC000034623413 170316400 /nfs/dbraw/zinc/31/64/00/170316400.db2.gz NQSDPBPNALYIJV-UHFFFAOYSA-N 0 0 226.276 0.986 10 0 BCAERN CCOCCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000309312822 170359183 /nfs/dbraw/zinc/35/91/83/170359183.db2.gz XPWJFDVDJBYOSP-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN CCOCCC(=O)NCCn1cc(C)cn1 ZINC000117817216 170360482 /nfs/dbraw/zinc/36/04/82/170360482.db2.gz CZSWYYWOBMAUSO-UHFFFAOYSA-N 0 0 225.292 0.734 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177541619 170362399 /nfs/dbraw/zinc/36/23/99/170362399.db2.gz YSTPSKDEUXVCES-SECBINFHSA-N 0 0 238.291 0.656 10 0 BCAERN CCOCCCN1CC[NH+](CC(=O)[O-])CC1 ZINC000049821710 170373448 /nfs/dbraw/zinc/37/34/48/170373448.db2.gz IBFNXAGROZPQSB-UHFFFAOYSA-N 0 0 230.308 0.115 10 0 BCAERN CCOCCCN1C[C@@H](CO)CC1=O ZINC000011893374 170374911 /nfs/dbraw/zinc/37/49/11/170374911.db2.gz AEYWYVOHKXRHNJ-VIFPVBQESA-N 0 0 201.266 0.254 10 0 BCAERN CCOCCN(CC)C(=O)NCC(=O)OCC ZINC000104194448 170392685 /nfs/dbraw/zinc/39/26/85/170392685.db2.gz OAHMUIJSSVZQOH-UHFFFAOYSA-N 0 0 246.307 0.618 10 0 BCAERN Cc1cc(C[NH2+]C2CC(CO)C2)nn1C ZINC000657811210 411602827 /nfs/dbraw/zinc/60/28/27/411602827.db2.gz QTGUBDWJSHSIGU-UHFFFAOYSA-N 0 0 209.293 0.589 10 0 BCAERN Cc1cnn(C)c1C[NH2+]C1CC(CO)C1 ZINC000657811138 411603006 /nfs/dbraw/zinc/60/30/06/411603006.db2.gz RKXBNPBXIFLKOG-UHFFFAOYSA-N 0 0 209.293 0.589 10 0 BCAERN CCO[C@@H]1C[NH2+]C[C@H](CCC(=O)[O-])C1 ZINC000095347928 170480265 /nfs/dbraw/zinc/48/02/65/170480265.db2.gz YLRPSXABHRJJHI-BDAKNGLRSA-N 0 0 201.266 0.866 10 0 BCAERN CCC[C@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133335334 411712503 /nfs/dbraw/zinc/71/25/03/411712503.db2.gz VGMNRIONFUVBNU-JOYOIKCWSA-N 0 0 242.319 0.888 10 0 BCAERN CCNc1ncc(CC(=O)OCC)c(=O)[nH]1 ZINC000536955029 411652999 /nfs/dbraw/zinc/65/29/99/411652999.db2.gz SETBIAJVTLUXQA-UHFFFAOYSA-N 0 0 225.248 0.720 10 0 BCAERN COCc1nnc(NC[C@@H](O)C(C)(C)C)s1 ZINC000336710731 411662159 /nfs/dbraw/zinc/66/21/59/411662159.db2.gz RWRJSVHWQWNLDJ-SSDOTTSWSA-N 0 0 245.348 1.503 10 0 BCAERN OCC[N@@H+]1CCCC[C@H](Nc2cc[nH]n2)C1 ZINC000616603711 411686622 /nfs/dbraw/zinc/68/66/22/411686622.db2.gz GQVCFQJFXBFUFX-JTQLQIEISA-N 0 0 224.308 0.668 10 0 BCAERN Cc1ccc(N[C@H]2CCOC[C@H]2O)nn1 ZINC000624688417 411689864 /nfs/dbraw/zinc/68/98/64/411689864.db2.gz ZNHNGPSGDXWKLP-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN O[C@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 ZINC000613538343 411697044 /nfs/dbraw/zinc/69/70/44/411697044.db2.gz QJHDGIKSMHOATC-SFYZADRCSA-N 0 0 234.263 0.235 10 0 BCAERN O[C@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 ZINC000613538344 411697603 /nfs/dbraw/zinc/69/76/03/411697603.db2.gz QJHDGIKSMHOATC-YUMQZZPRSA-N 0 0 234.263 0.235 10 0 BCAERN O[C@H]1CCC[C@H]1CNc1nnc(C2CC2)o1 ZINC000381503976 411697648 /nfs/dbraw/zinc/69/76/48/411697648.db2.gz RGLSCDQCUXSNCU-IUCAKERBSA-N 0 0 223.276 1.520 10 0 BCAERN c1cc(N[C@@H]2CCC[C@H]3C[C@H]32)nn2nnnc12 ZINC000645383026 411702854 /nfs/dbraw/zinc/70/28/54/411702854.db2.gz VGVXSZLOYYQIQP-DJLDLDEBSA-N 0 0 230.275 1.120 10 0 BCAERN CCOc1n[nH]c(C)c1NC(=O)COC ZINC000039099989 170602459 /nfs/dbraw/zinc/60/24/59/170602459.db2.gz DEUWDJUSVUNAED-UHFFFAOYSA-N 0 0 213.237 0.702 10 0 BCAERN Cc1nc(C)c(F)c(N[C@@H](C)C[S@@](C)=O)n1 ZINC000336756969 411759613 /nfs/dbraw/zinc/75/96/13/411759613.db2.gz YUIQAOMJLSZVBQ-MUCOVADDSA-N 0 0 245.323 1.411 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](Nc2cc[nH]n2)C1 ZINC000616617757 411787694 /nfs/dbraw/zinc/78/76/94/411787694.db2.gz JIWXEBVBQVNWIO-QMMMGPOBSA-N 0 0 244.320 0.246 10 0 BCAERN O=C1NCC[C@H]1Nc1nccc(C(F)(F)F)n1 ZINC000664132559 411864217 /nfs/dbraw/zinc/86/42/17/411864217.db2.gz LGYKLGAYGNBPOK-RXMQYKEDSA-N 0 0 246.192 0.796 10 0 BCAERN CCCc1nsc(N[C@@H]2CCNC2=O)n1 ZINC000664132936 411864662 /nfs/dbraw/zinc/86/46/62/411864662.db2.gz BNHZCZJQKDPYRL-ZCFIWIBFSA-N 0 0 226.305 0.791 10 0 BCAERN CC[C@@H](C(N)=O)N(C)c1ccccc1N ZINC000061677786 170674882 /nfs/dbraw/zinc/67/48/82/170674882.db2.gz KEQTZADOILOKPM-VIFPVBQESA-N 0 0 207.277 0.969 10 0 BCAERN OC[C@H]1COCCN1Cc1ccc(Cl)cn1 ZINC000661561615 411802875 /nfs/dbraw/zinc/80/28/75/411802875.db2.gz MTEILNQEBDZVSP-NSHDSACASA-N 0 0 242.706 0.928 10 0 BCAERN CC[C@@H](C)CN(C)C(=O)c1nc(N)n[nH]1 ZINC000055164722 170697623 /nfs/dbraw/zinc/69/76/23/170697623.db2.gz RTCKBKQLGQFTIN-ZCFIWIBFSA-N 0 0 211.269 0.505 10 0 BCAERN C[C@@H](N)c1nnc(NC2CSC2)o1 ZINC000575549744 411821479 /nfs/dbraw/zinc/82/14/79/411821479.db2.gz MQLSQQIMUIMVAJ-SCSAIBSYSA-N 0 0 200.267 0.617 10 0 BCAERN COc1ncc(Cl)c(N[C@@H]2CCNC2=O)n1 ZINC000664136166 411866303 /nfs/dbraw/zinc/86/63/03/411866303.db2.gz XRWXIEYKPMSXBY-ZCFIWIBFSA-N 0 0 242.666 0.439 10 0 BCAERN C[C@@H](Nc1cc(C#N)cnn1)[C@@H]1CCCO1 ZINC000396939134 411829652 /nfs/dbraw/zinc/82/96/52/411829652.db2.gz SILMDIKSGYUPCS-SCZZXKLOSA-N 0 0 218.260 1.328 10 0 BCAERN Cc1cc2c(N[C@@H]3CCNC3=O)nccn2n1 ZINC000664135155 411866600 /nfs/dbraw/zinc/86/66/00/411866600.db2.gz PNPIUXZCIXHQRB-MRVPVSSYSA-N 0 0 231.259 0.338 10 0 BCAERN CC(=O)N1CCO[C@H](c2c[nH]nc2N)CC1 ZINC000616665638 411854254 /nfs/dbraw/zinc/85/42/54/411854254.db2.gz PXNIXGDCPSOJLB-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCO[C@@H](n2ccc(N)n2)CC1 ZINC000616666140 411854674 /nfs/dbraw/zinc/85/46/74/411854674.db2.gz IPKGEEUVSXFTSC-SNVBAGLBSA-N 0 0 224.264 0.233 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccnc(N)c2)C1 ZINC000616658184 411854692 /nfs/dbraw/zinc/85/46/92/411854692.db2.gz YEPDGRYBPONXFR-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccc(N)nc2)C1 ZINC000616663122 411855861 /nfs/dbraw/zinc/85/58/61/411855861.db2.gz JBUKVJFWEABJIQ-LLVKDONJSA-N 0 0 235.287 0.626 10 0 BCAERN CC[C@@H](C)[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 ZINC000038066464 170757018 /nfs/dbraw/zinc/75/70/18/170757018.db2.gz BEMJODXHWSBLBZ-SKDRFNHKSA-N 0 0 226.320 0.924 10 0 BCAERN COC(=O)c1csc2c1[nH]c(N)nc2=O ZINC000521399381 411858455 /nfs/dbraw/zinc/85/84/55/411858455.db2.gz BMVBZUJPNGHSPX-UHFFFAOYSA-N 0 0 225.229 0.766 10 0 BCAERN CN(Cc1cn(C)nn1)C[C@H]1CCC[C@@H](O)C1 ZINC000661743276 411862176 /nfs/dbraw/zinc/86/21/76/411862176.db2.gz FMTQXDSVBGHFMG-CMPLNLGQSA-N 0 0 238.335 0.798 10 0 BCAERN CNc1cc(-c2ccc(O)cc2)nc(N)n1 ZINC000584635815 411898186 /nfs/dbraw/zinc/89/81/86/411898186.db2.gz ZMRMNQHNRIYHLF-UHFFFAOYSA-N 0 0 216.244 0.895 10 0 BCAERN Nc1cccnc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000132358546 411910945 /nfs/dbraw/zinc/91/09/45/411910945.db2.gz LDUWIZKROPUEGL-IUCAKERBSA-N 0 0 235.287 0.697 10 0 BCAERN C[C@@H]1COC[C@@]1(O)c1cnc(N)s1 ZINC000575531186 411911624 /nfs/dbraw/zinc/91/16/24/411911624.db2.gz NAIGMHHIYXPVRH-XRGYYRRGSA-N 0 0 200.263 0.579 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cc(N)n[nH]1 ZINC000616610158 411871595 /nfs/dbraw/zinc/87/15/95/411871595.db2.gz OFPXFZGHLXUQDJ-ZETCQYMHSA-N 0 0 230.293 0.088 10 0 BCAERN CC(C)N1CCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616637105 411871802 /nfs/dbraw/zinc/87/18/02/411871802.db2.gz KVORDGOCWWRSMW-SECBINFHSA-N 0 0 210.281 0.774 10 0 BCAERN C[C@@H](CF)Nc1nc(N)nc(Cl)n1 ZINC000575573473 411881026 /nfs/dbraw/zinc/88/10/26/411881026.db2.gz WIRKCGGOULNBNM-VKHMYHEASA-N 0 0 205.624 0.299 10 0 BCAERN Cc1nc2c(N)nc(N)nc2nc1Cl ZINC000521401171 411969224 /nfs/dbraw/zinc/96/92/24/411969224.db2.gz ZLXIPYLDYXKNHN-UHFFFAOYSA-N 0 0 210.628 0.546 10 0 BCAERN NC1N=NC(=S)N1CC1SCCS1 ZINC000575466897 411970635 /nfs/dbraw/zinc/97/06/35/411970635.db2.gz WEPVPNXPVWUFNZ-UHFFFAOYSA-N 0 0 234.375 0.955 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616620892 411976757 /nfs/dbraw/zinc/97/67/57/411976757.db2.gz VFLIAOLRGIFYCK-ZCFIWIBFSA-N 0 0 209.253 0.250 10 0 BCAERN Nc1nsc(N2CCC[C@H](F)C2)n1 ZINC000575451343 411981137 /nfs/dbraw/zinc/98/11/37/411981137.db2.gz GURSHDRCAHRUIQ-YFKPBYRVSA-N 0 0 202.258 1.059 10 0 BCAERN Nc1nn([C@@H]2CCNC2=O)cc1Cl ZINC000575565857 411984982 /nfs/dbraw/zinc/98/49/82/411984982.db2.gz RQKRTFKGQMUZHU-RXMQYKEDSA-N 0 0 200.629 0.180 10 0 BCAERN Cc1nnc2c(NC3CC(CO)C3)nccn12 ZINC000664644697 412004808 /nfs/dbraw/zinc/00/48/08/412004808.db2.gz HSNUPFILTPCBOU-UHFFFAOYSA-N 0 0 233.275 0.616 10 0 BCAERN COc1cc(NC2CC(CO)C2)ncn1 ZINC000664646039 412005203 /nfs/dbraw/zinc/00/52/03/412005203.db2.gz VAJFJVRBHUWCPY-UHFFFAOYSA-N 0 0 209.249 0.668 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCC[C@@H](O)C2)cn1 ZINC000637928539 411954241 /nfs/dbraw/zinc/95/42/41/411954241.db2.gz QZLULRJXCCVFAW-VHSXEESVSA-N 0 0 235.287 0.697 10 0 BCAERN Cn1nccc1-c1nc(Cl)cnc1N ZINC000584628860 411960599 /nfs/dbraw/zinc/96/05/99/411960599.db2.gz WZSQQHWRCDFIOS-UHFFFAOYSA-N 0 0 209.640 1.113 10 0 BCAERN CC[C@@H]1C[N@@H+]([C@@H](C)CC(=O)[O-])CCO1 ZINC000036770249 171094792 /nfs/dbraw/zinc/09/47/92/171094792.db2.gz FNPAOPSTFRHMBP-DTWKUNHWSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@@H]1CO[C@H](C)CN1C(=O)CC(N)=S ZINC000042451833 171110764 /nfs/dbraw/zinc/11/07/64/171110764.db2.gz WRVSMLDRTHTGRF-HTQZYQBOSA-N 0 0 230.333 0.689 10 0 BCAERN CC[C@@H]1CSC(NC[C@H]2COCCO2)=[NH+]1 ZINC000038062795 171114056 /nfs/dbraw/zinc/11/40/56/171114056.db2.gz CKWZIHKCWJKSOP-BDAKNGLRSA-N 0 0 230.333 0.873 10 0 BCAERN CC[C@@]1(C(=O)N(C)[C@@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062861099 171194620 /nfs/dbraw/zinc/19/46/20/171194620.db2.gz BADUBUAEQFSFPL-JOYOIKCWSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@@]1(C(C)C)C(=O)NC(=O)N(C)C1=O ZINC000003616655 171196961 /nfs/dbraw/zinc/19/69/61/171196961.db2.gz RRHUCBHZOOEMKK-SNVBAGLBSA-N 0 0 212.249 0.747 10 0 BCAERN CC[C@@]1(C)OC(=O)C=C1N1CCOCC1 ZINC000039101488 171208928 /nfs/dbraw/zinc/20/89/28/171208928.db2.gz SNDFPWUFJVDFGC-LLVKDONJSA-N 0 0 211.261 0.928 10 0 BCAERN CC[C@H](C)C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687001 171248007 /nfs/dbraw/zinc/24/80/07/171248007.db2.gz QRDGFWROAQUZOC-JTQLQIEISA-N 0 0 242.319 0.651 10 0 BCAERN CC[C@H](C)C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000308871990 171249930 /nfs/dbraw/zinc/24/99/30/171249930.db2.gz ZJFTYRNSMCEPCJ-LPEHRKFASA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112647155 171252681 /nfs/dbraw/zinc/25/26/81/171252681.db2.gz PPMNZMPDNKLIRR-DTWKUNHWSA-N 0 0 222.292 0.755 10 0 BCAERN CC[C@H](C)N(CCOC)C(=O)c1c[nH]nc1N ZINC000044415216 171315529 /nfs/dbraw/zinc/31/55/29/171315529.db2.gz PDWGLBCGXQMVJT-QMMMGPOBSA-N 0 0 240.307 0.879 10 0 BCAERN CC[C@H](C)N1C(=O)C[C@H]([NH2+]C2CC2)C1=O ZINC000102670396 171317299 /nfs/dbraw/zinc/31/72/99/171317299.db2.gz KCWPUTNBAUIICN-CBAPKCEASA-N 0 0 210.277 0.664 10 0 BCAERN CC[C@H](C)NC(=O)C[N@H+](CC)C[C@@H](C)C(=O)[O-] ZINC000061219837 171323282 /nfs/dbraw/zinc/32/32/82/171323282.db2.gz VFITWPDATTYSSF-ZJUUUORDSA-N 0 0 244.335 0.944 10 0 BCAERN CC[C@H](C)NC(=O)CNC(=O)c1ccc(N)cc1 ZINC000019512086 171326200 /nfs/dbraw/zinc/32/62/00/171326200.db2.gz YOMQQPSLNNNMEI-VIFPVBQESA-N 0 0 249.314 0.913 10 0 BCAERN CC[C@H](C)NC(=O)Cn1cc(N)ccc1=O ZINC000019272527 171328714 /nfs/dbraw/zinc/32/87/14/171328714.db2.gz DIFXKNCWOAAFRJ-QMMMGPOBSA-N 0 0 223.276 0.345 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)[NH2+][C@H](C(=O)[O-])C(C)C ZINC000035391036 171332067 /nfs/dbraw/zinc/33/20/67/171332067.db2.gz PTXLNICEVSGLID-AEJSXWLSSA-N 0 0 244.335 0.988 10 0 BCAERN CC[C@H](C)NS(=O)(=O)c1c[nH]nc1N ZINC000037471438 171345002 /nfs/dbraw/zinc/34/50/02/171345002.db2.gz RMRKFZNCGCQZOJ-YFKPBYRVSA-N 0 0 218.282 0.069 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000033434758 171372196 /nfs/dbraw/zinc/37/21/96/171372196.db2.gz XSEAJQZCTLHTMZ-WCBMZHEXSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@@H]1CC[N@H+](C)C1)C(=O)[O-] ZINC000037758466 171373727 /nfs/dbraw/zinc/37/37/27/171373727.db2.gz SEBUVPKWHDIVDC-IVZWLZJFSA-N 0 0 242.319 0.554 10 0 BCAERN CC[C@H](C)[C@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000041050312 171382489 /nfs/dbraw/zinc/38/24/89/171382489.db2.gz FBSSMVCJAQQTHS-DTWKUNHWSA-N 0 0 200.282 0.391 10 0 BCAERN CC[C@H](C)[C@H](N)C(=O)/N=c1/sccn1C ZINC000236938918 171392838 /nfs/dbraw/zinc/39/28/38/171392838.db2.gz KXTBNAMNYHSFFC-JOFOEMQUSA-N 0 0 227.333 0.887 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])C(=O)N(CC(=O)[O-])CC(C)C ZINC000062743050 171393521 /nfs/dbraw/zinc/39/35/21/171393521.db2.gz LUVNJKNUZQHMAN-ONGXEEELSA-N 0 0 244.335 0.929 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])C(=O)N(CC)C[C@@H](C)C(=O)[O-] ZINC000061221735 171394575 /nfs/dbraw/zinc/39/45/75/171394575.db2.gz XFTFBDRSNJAUIK-AEJSXWLSSA-N 0 0 244.335 0.929 10 0 BCAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)NCC(C)C ZINC000048090123 171399342 /nfs/dbraw/zinc/39/93/42/171399342.db2.gz SHMJYCJEDHEYIG-IUCAKERBSA-N 0 0 229.324 0.842 10 0 BCAERN CC[C@H](CO)NC(=O)c1ccccc1N ZINC000034549197 171450045 /nfs/dbraw/zinc/45/00/45/171450045.db2.gz DHGMATQRPXMTNH-MRVPVSSYSA-N 0 0 208.261 0.770 10 0 BCAERN N#Cc1cc(NC[C@@H]2CCC[C@@H]2O)ncn1 ZINC000380496184 412254929 /nfs/dbraw/zinc/25/49/29/412254929.db2.gz ACLHBLHMAOHZJM-WPRPVWTQSA-N 0 0 218.260 0.921 10 0 BCAERN N#Cc1cnnc(N[C@H]2CCCC[C@@H]2CO)c1 ZINC000396952402 412279232 /nfs/dbraw/zinc/27/92/32/412279232.db2.gz CCYSFQFCMXPDDW-MNOVXSKESA-N 0 0 232.287 1.311 10 0 BCAERN Nc1cccnc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000132742687 412238678 /nfs/dbraw/zinc/23/86/78/412238678.db2.gz LTCXVWRAJKGWJJ-MWLCHTKSSA-N 0 0 249.314 0.945 10 0 BCAERN C[NH2+][C@H](C)C(=O)N1CCC[C@H](OC)CC1 ZINC000662834394 412315190 /nfs/dbraw/zinc/31/51/90/412315190.db2.gz GKJHRCSTUZKGNM-ZJUUUORDSA-N 0 0 214.309 0.622 10 0 BCAERN C[C@H](NC(=O)[C@H]1COCCN1)c1cscn1 ZINC000662857036 412326329 /nfs/dbraw/zinc/32/63/29/412326329.db2.gz BZQWLRHOESVSEQ-JGVFFNPUSA-N 0 0 241.316 0.309 10 0 BCAERN CC[C@H]1C[C@@](C[NH3+])(CC(=O)[O-])CCO1 ZINC000083283763 171677943 /nfs/dbraw/zinc/67/79/43/171677943.db2.gz GAJXGSRJPOQBPE-WCBMZHEXSA-N 0 0 201.266 0.995 10 0 BCAERN CC[C@H]1NC(=O)CN(Cc2ccccc2)C1=O ZINC000002507139 171680497 /nfs/dbraw/zinc/68/04/97/171680497.db2.gz MUIKRKFOQRVJON-LLVKDONJSA-N 0 0 232.283 0.924 10 0 BCAERN CCc1[nH]c(=O)[nH]c1C(=O)c1cccnc1 ZINC000027988577 171731761 /nfs/dbraw/zinc/73/17/61/171731761.db2.gz SZCHIEBWCJCOKU-UHFFFAOYSA-N 0 0 217.228 0.891 10 0 BCAERN CC(C)Nc1ncc(C(N)=O)nc1Cl ZINC000584628322 412300290 /nfs/dbraw/zinc/30/02/90/412300290.db2.gz LOHKSTRUVLXUSN-UHFFFAOYSA-N 0 0 214.656 1.049 10 0 BCAERN CCc1ccc(C(=O)N[C@H]2COC2=O)cc1 ZINC000058538341 171787258 /nfs/dbraw/zinc/78/72/58/171787258.db2.gz GIQXPIMDFPKFMR-JTQLQIEISA-N 0 0 219.240 0.904 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)C(C)C)CC2 ZINC000114863083 172013222 /nfs/dbraw/zinc/01/32/22/172013222.db2.gz OFIOHLQOFBYUDX-VIFPVBQESA-N 0 0 236.319 0.928 10 0 BCAERN CCc1nc2ccccc2n1C[C@@H](O)CO ZINC000044550164 172013650 /nfs/dbraw/zinc/01/36/50/172013650.db2.gz WKGGLFZRSOBMLU-SECBINFHSA-N 0 0 220.272 0.952 10 0 BCAERN CCc1nc2n(n1)CCC[C@H]2NC(=O)NC ZINC000176141080 172014228 /nfs/dbraw/zinc/01/42/28/172014228.db2.gz JEHIHZDNZVKQAH-SSDOTTSWSA-N 0 0 223.280 0.604 10 0 BCAERN CCc1ncc(CN2CCO[C@@H](CO)C2)s1 ZINC000128398367 172017332 /nfs/dbraw/zinc/01/73/32/172017332.db2.gz OTAFQOJVLSBJOS-SECBINFHSA-N 0 0 242.344 0.899 10 0 BCAERN CCc1nccn1CC(=O)N[C@@H](C)COC ZINC000104288396 172024854 /nfs/dbraw/zinc/02/48/54/172024854.db2.gz PGMHHYIJAOYVKB-VIFPVBQESA-N 0 0 225.292 0.597 10 0 BCAERN CCc1ncnc(N[C@@H](CC)C(N)=O)c1F ZINC000292228265 172033286 /nfs/dbraw/zinc/03/32/86/172033286.db2.gz FMGXBHOMTWWQRP-ZETCQYMHSA-N 0 0 226.255 0.854 10 0 BCAERN CCc1ncnc(NCc2ncnn2C)c1F ZINC000302019147 172033534 /nfs/dbraw/zinc/03/35/34/172033534.db2.gz ZULVKDCIPQRRBP-UHFFFAOYSA-N 0 0 236.254 0.919 10 0 BCAERN CCc1nnc(CN(CCO)CC2CC2)n1C ZINC000336709726 172048666 /nfs/dbraw/zinc/04/86/66/172048666.db2.gz PUJVSGPJKUTJTH-UHFFFAOYSA-N 0 0 238.335 0.582 10 0 BCAERN CCc1nnc(CN2CCO[C@@H](C)C2)n1C ZINC000195046157 172049836 /nfs/dbraw/zinc/04/98/36/172049836.db2.gz WPUTVQQZWZBCJS-VIFPVBQESA-N 0 0 224.308 0.598 10 0 BCAERN CCc1nnc(CN2C[C@H](O)[C@H](CC)C2)n1C ZINC000341061780 172049958 /nfs/dbraw/zinc/04/99/58/172049958.db2.gz XYPCHKUCPODQTK-ZJUUUORDSA-N 0 0 238.335 0.580 10 0 BCAERN CCc1nnc(NC(=O)[C@H]2CNC(=O)C2)s1 ZINC000223960345 172059586 /nfs/dbraw/zinc/05/95/86/172059586.db2.gz ZCIHJMWIFWIRIT-RXMQYKEDSA-N 0 0 240.288 0.175 10 0 BCAERN CCc1noc(C)c1C[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000274152993 172077520 /nfs/dbraw/zinc/07/75/20/172077520.db2.gz JBNFYWDVFHNYNU-ZJUUUORDSA-N 0 0 240.303 0.473 10 0 BCAERN CCn1c(-c2nonc2N)nc2cncc(O)c21 ZINC000090459184 172131179 /nfs/dbraw/zinc/13/11/79/172131179.db2.gz QMLSZYCWIZAEGR-UHFFFAOYSA-N 0 0 246.230 0.789 10 0 BCAERN CCn1c(-c2nc(N)n[nH]2)nc2cccnc21 ZINC000104317799 172131390 /nfs/dbraw/zinc/13/13/90/172131390.db2.gz LJSAUXXFEBJUKX-UHFFFAOYSA-N 0 0 229.247 0.819 10 0 BCAERN CCn1c(C)nnc1CN(C)CCn1cccn1 ZINC000171967959 172138488 /nfs/dbraw/zinc/13/84/88/172138488.db2.gz PWIVRASMHQTLGM-UHFFFAOYSA-N 0 0 248.334 0.935 10 0 BCAERN CCn1c(C)nnc1CN1CCC[C@H]1CCO ZINC000336719690 172138737 /nfs/dbraw/zinc/13/87/37/172138737.db2.gz VYTXGUURCXITJY-NSHDSACASA-N 0 0 238.335 0.953 10 0 BCAERN CCn1c(Sc2ccc(N)cn2)n[nH]c1=O ZINC000061593904 172147328 /nfs/dbraw/zinc/14/73/28/172147328.db2.gz JLBMQXVHROGXRI-UHFFFAOYSA-N 0 0 237.288 0.720 10 0 BCAERN CCn1cc(CNC(=O)c2nn(C)cc2N)cn1 ZINC000002537300 172170199 /nfs/dbraw/zinc/17/01/99/172170199.db2.gz HYWVUGUYHRJCHF-UHFFFAOYSA-N 0 0 248.290 0.149 10 0 BCAERN CCn1cc(Cl)c(C[C@H]([NH3+])C(=O)[O-])n1 ZINC000002537461 172177022 /nfs/dbraw/zinc/17/70/22/172177022.db2.gz VKKQKPHWRZYZDF-LURJTMIESA-N 0 0 217.656 0.511 10 0 BCAERN CCn1cc(N)cc1C(=O)NC(C)(C)CO ZINC000036863027 172178018 /nfs/dbraw/zinc/17/80/18/172178018.db2.gz ZQWZYUQBIJJEEM-UHFFFAOYSA-N 0 0 225.292 0.591 10 0 BCAERN CCn1cc(N)cc1C(=O)N[C@@H](C)C(=O)OC ZINC000049351416 172178535 /nfs/dbraw/zinc/17/85/35/172178535.db2.gz SDGJKJDMVDJVLV-ZETCQYMHSA-N 0 0 239.275 0.382 10 0 BCAERN CCn1cc(S(=O)(=O)NC2CCC2)c(N)n1 ZINC000052206945 172191519 /nfs/dbraw/zinc/19/15/19/172191519.db2.gz KNJIHITUHNDFAC-UHFFFAOYSA-N 0 0 244.320 0.316 10 0 BCAERN CCn1cc([C@@H]2CN(C[C@@H](C)O)CCO2)cn1 ZINC000192821490 172196496 /nfs/dbraw/zinc/19/64/96/172196496.db2.gz VSNFCEONNQXBJD-PWSUYJOCSA-N 0 0 239.319 0.657 10 0 BCAERN CCn1cccc1N1C[C@H](CO)OC1=O ZINC000039101439 172210644 /nfs/dbraw/zinc/21/06/44/172210644.db2.gz LXQCPSSDRPNXGV-MRVPVSSYSA-N 0 0 210.233 0.826 10 0 BCAERN CCn1ccnc(NCc2nncn2C)c1=O ZINC000061763740 172212350 /nfs/dbraw/zinc/21/23/50/172212350.db2.gz SPNALRXILSUYDE-UHFFFAOYSA-N 0 0 234.263 0.004 10 0 BCAERN CCn1ccnc1CS(=O)(=O)NC(C)C ZINC000095091278 172226067 /nfs/dbraw/zinc/22/60/67/172226067.db2.gz YMXPHWPNTUKYGZ-UHFFFAOYSA-N 0 0 231.321 0.731 10 0 BCAERN CCn1ccnc1[C@H](NC)c1cc[nH]n1 ZINC000062779832 172229711 /nfs/dbraw/zinc/22/97/11/172229711.db2.gz QLZZMOVWGCBPBM-SECBINFHSA-N 0 0 205.265 0.935 10 0 BCAERN CCn1nccc1CN(C)Cc1nnn(C)n1 ZINC000329840792 172264883 /nfs/dbraw/zinc/26/48/83/172264883.db2.gz NFZMZWGBTCQFKG-UHFFFAOYSA-N 0 0 235.295 0.059 10 0 BCAERN CCn1ncnc1CN1C[C@@H](F)C[C@@H]1CO ZINC000365834195 172280827 /nfs/dbraw/zinc/28/08/27/172280827.db2.gz BFKOBHMKEKGESL-DTWKUNHWSA-N 0 0 228.271 0.203 10 0 BCAERN CCn1ncnc1CN1C[C@H](F)C[C@@H]1CO ZINC000365834198 172281006 /nfs/dbraw/zinc/28/10/06/172281006.db2.gz BFKOBHMKEKGESL-RKDXNWHRSA-N 0 0 228.271 0.203 10 0 BCAERN CCn1nnc2cc(C(=O)NC)ccc21 ZINC000070192373 172288402 /nfs/dbraw/zinc/28/84/02/172288402.db2.gz GQRCTFMQFXMXSG-UHFFFAOYSA-N 0 0 204.233 0.811 10 0 BCAERN CN(C(=O)C[NH2+]CCC(=O)[O-])c1ccccc1 ZINC000035386466 172309637 /nfs/dbraw/zinc/30/96/37/172309637.db2.gz WBJKFRQMQJXSAT-UHFFFAOYSA-N 0 0 236.271 0.714 10 0 BCAERN CN(C(=O)[C@@H]([NH3+])CC(=O)[O-])c1ccccc1 ZINC000082538914 172325208 /nfs/dbraw/zinc/32/52/08/172325208.db2.gz ZYQHITSDGGDLQX-VIFPVBQESA-N 0 0 222.244 0.451 10 0 BCAERN CN(C(=O)[C@H]1COCCO1)c1ccc(O)cc1 ZINC000047868342 172334382 /nfs/dbraw/zinc/33/43/82/172334382.db2.gz QFHYCWUZULTANB-LLVKDONJSA-N 0 0 237.255 0.770 10 0 BCAERN CN(C(=O)[C@H]1CSCN1)C1CCOCC1 ZINC000036321038 172335116 /nfs/dbraw/zinc/33/51/16/172335116.db2.gz ZSJNQPUOXRWSMU-SECBINFHSA-N 0 0 230.333 0.286 10 0 BCAERN CN(C(=O)c1ccc(N)nn1)[C@@H]1CCSC1 ZINC000050701670 172339842 /nfs/dbraw/zinc/33/98/42/172339842.db2.gz STHJAXGNXATEMI-SSDOTTSWSA-N 0 0 238.316 0.636 10 0 BCAERN CN(C)C(=O)CC[S@@](=O)c1ccncc1N ZINC000050478062 172361330 /nfs/dbraw/zinc/36/13/30/172361330.db2.gz BMAUNIYKFHIMJX-INIZCTEOSA-N 0 0 241.316 0.250 10 0 BCAERN CN(C)C(=O)CC[S@@](=O)c1ncccc1N ZINC000042198299 172361636 /nfs/dbraw/zinc/36/16/36/172361636.db2.gz NVIJQSJJNVVKEV-INIZCTEOSA-N 0 0 241.316 0.250 10 0 BCAERN CN(C)C(=O)CN(C)C(=O)c1sccc1N ZINC000040303209 172363112 /nfs/dbraw/zinc/36/31/12/172363112.db2.gz HUMXGOPKDULDKD-UHFFFAOYSA-N 0 0 241.316 0.491 10 0 BCAERN CN(C)C(=O)CN(C)c1cc(N)cc(F)c1 ZINC000037667969 172363368 /nfs/dbraw/zinc/36/33/68/172363368.db2.gz DGILYMBZUJXGPP-UHFFFAOYSA-N 0 0 225.267 0.932 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCCC[C@@H]1CCC(=O)[O-] ZINC000050924706 172364938 /nfs/dbraw/zinc/36/49/38/172364938.db2.gz NLFVYAPGTHLWJZ-SNVBAGLBSA-N 0 0 242.319 0.794 10 0 BCAERN CN(C)C(=O)C[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070502247 172370789 /nfs/dbraw/zinc/37/07/89/172370789.db2.gz XLODAGIKOWUZGY-DTWKUNHWSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C)C(=O)CNc1cc2c(cc1N)CC(=O)N2 ZINC000035061140 172371905 /nfs/dbraw/zinc/37/19/05/172371905.db2.gz WUECNNKHSKMAQE-UHFFFAOYSA-N 0 0 248.286 0.264 10 0 BCAERN CN(C)C(=O)COC(=O)c1cccc(N)c1 ZINC000041041904 172372580 /nfs/dbraw/zinc/37/25/80/172372580.db2.gz ZMEFHMQBJCIBLX-UHFFFAOYSA-N 0 0 222.244 0.514 10 0 BCAERN CN(C)C(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111077431 172377524 /nfs/dbraw/zinc/37/75/24/172377524.db2.gz WWXSMRFVVCXVHJ-SNVBAGLBSA-N 0 0 238.291 0.266 10 0 BCAERN CN(C)C(=O)[C@@H]1CCCN1c1ccc(N)cn1 ZINC000036132136 172385538 /nfs/dbraw/zinc/38/55/38/172385538.db2.gz PSOWQHPOGVNWPQ-JTQLQIEISA-N 0 0 234.303 0.721 10 0 BCAERN CN(C)C(=O)c1c(O)cccc1C(N)=O ZINC000095711389 172387324 /nfs/dbraw/zinc/38/73/24/172387324.db2.gz XARKJAXKBZIWEE-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1cc(N)ncc1OC1CC1 ZINC000095721818 172388331 /nfs/dbraw/zinc/38/83/31/172388331.db2.gz AZCVSUUVZDKGRL-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cc(O)ccc1C(N)=O ZINC000095711468 172388648 /nfs/dbraw/zinc/38/86/48/172388648.db2.gz QXGBYLPCATUVHA-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1cc2cccnc2nc1N ZINC000075626408 172389035 /nfs/dbraw/zinc/38/90/35/172389035.db2.gz RTSGQISYSRSLFK-UHFFFAOYSA-N 0 0 216.244 0.914 10 0 BCAERN CN(C)C(=O)c1ccc(C(N)=O)c(O)c1 ZINC000095711491 172389418 /nfs/dbraw/zinc/38/94/18/172389418.db2.gz UYBCAAIRDVVXTO-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1cnc(N)cc1OC1CC1 ZINC000095721910 172392261 /nfs/dbraw/zinc/39/22/61/172392261.db2.gz DHYWLKKXXKGQCT-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=S)NNC1=Nc2ccccc2C1=O ZINC000100547939 172393270 /nfs/dbraw/zinc/39/32/70/172393270.db2.gz ILDUOJQTFCRUSN-UHFFFAOYSA-N 0 0 248.311 0.854 10 0 BCAERN C[NH+](C)CCCCN1C[C@H](C(=O)[O-])CCC1=O ZINC000051602526 172427343 /nfs/dbraw/zinc/42/73/43/172427343.db2.gz MIUCVUHLHLUQHX-SNVBAGLBSA-N 0 0 242.319 0.651 10 0 BCAERN C[NH+](C)CCNC(=O)c1ccc(C(=O)[O-])nc1 ZINC000035185860 172463519 /nfs/dbraw/zinc/46/35/19/172463519.db2.gz QOHFUBTXZOIRMW-UHFFFAOYSA-N 0 0 237.259 0.071 10 0 BCAERN CN(C)S(=O)(=O)n1nccc1C1CC1 ZINC000090502745 172516706 /nfs/dbraw/zinc/51/67/06/172516706.db2.gz KDODEAXCHLORNR-UHFFFAOYSA-N 0 0 215.278 0.415 10 0 BCAERN CN(C)[C@@H]1C([N+](=O)[O-])=NC=C[C@@H]1OC1CC1 ZINC000095725004 172522168 /nfs/dbraw/zinc/52/21/68/172522168.db2.gz JCIGPFYSJUCHGM-IUCAKERBSA-N 0 0 225.248 0.667 10 0 BCAERN CN(CC(N)=O)c1c(F)cc(N)cc1F ZINC000038040082 172637952 /nfs/dbraw/zinc/63/79/52/172637952.db2.gz IRHXAESCFWIHBW-UHFFFAOYSA-N 0 0 215.203 0.469 10 0 BCAERN CN(CC1CCC1)C(=O)Cn1cc(N)cn1 ZINC000061453581 172654523 /nfs/dbraw/zinc/65/45/23/172654523.db2.gz PCNCYJVHUAFHEJ-UHFFFAOYSA-N 0 0 222.292 0.724 10 0 BCAERN CN(CCC(=O)[O-])C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000070502946 172671116 /nfs/dbraw/zinc/67/11/16/172671116.db2.gz BUJGHBFKGOKHBB-RKDXNWHRSA-N 0 0 228.292 0.437 10 0 BCAERN CN(CCO)C(=O)c1cc(N)nc2ccccc21 ZINC000050705624 172750916 /nfs/dbraw/zinc/75/09/16/172750916.db2.gz RNGPWBIFTQIOFN-UHFFFAOYSA-N 0 0 245.282 0.881 10 0 BCAERN CN(Cc1ccc(O)cc1)C(=O)c1nonc1N ZINC000049835158 172856638 /nfs/dbraw/zinc/85/66/38/172856638.db2.gz KKETZAWAUAOWQI-UHFFFAOYSA-N 0 0 248.242 0.630 10 0 BCAERN CN(c1ccccc1)S(=O)(=O)CCCO ZINC000019780382 172948103 /nfs/dbraw/zinc/94/81/03/172948103.db2.gz JKJBRJRSKSDQLN-UHFFFAOYSA-N 0 0 229.301 0.835 10 0 BCAERN C[NH+]1CCC([C@H]2OCC[C@H]2C(=O)[O-])CC1 ZINC000238853565 173000607 /nfs/dbraw/zinc/00/06/07/173000607.db2.gz KBYQGUBGWJRIPN-NXEZZACHSA-N 0 0 213.277 0.818 10 0 BCAERN C[NH+]1CCC(n2ncc(C(=O)[O-])c2N)CC1 ZINC000039110715 173001834 /nfs/dbraw/zinc/00/18/34/173001834.db2.gz CTTNDAYMRFFQNK-UHFFFAOYSA-N 0 0 224.264 0.430 10 0 BCAERN CN(C(=O)C1(C(=O)[O-])CC1)[C@H]1CCC[N@H+](C)C1 ZINC000053250354 173043756 /nfs/dbraw/zinc/04/37/56/173043756.db2.gz PAHPZGFNCAYPAD-VIFPVBQESA-N 0 0 240.303 0.404 10 0 BCAERN CN(C(=O)/C=C/C(=O)[O-])[C@H]1CCC[N@H+](C)C1 ZINC000053244687 173043826 /nfs/dbraw/zinc/04/38/26/173043826.db2.gz OUSHIGRSUUJDPL-CYNONHLPSA-N 0 0 226.276 0.180 10 0 BCAERN CN1CCN(C(=O)N2CCC(=O)CC2)CC1 ZINC000039110797 173068804 /nfs/dbraw/zinc/06/88/04/173068804.db2.gz LRIBCTJHDFNYCI-UHFFFAOYSA-N 0 0 225.292 0.019 10 0 BCAERN CN1CCN(C(=O)c2ccc3c[nH]nc3c2)CC1 ZINC000009725054 173073644 /nfs/dbraw/zinc/07/36/44/173073644.db2.gz GEDLUEXVFPZRFS-UHFFFAOYSA-N 0 0 244.298 0.951 10 0 BCAERN CN1CC[NH+]([C@@H](C(=O)[O-])C(C)(C)C)CC1 ZINC000077306633 173091713 /nfs/dbraw/zinc/09/17/13/173091713.db2.gz QUQGBFYDPCRZPN-VIFPVBQESA-N 0 0 214.309 0.733 10 0 BCAERN CN1CCN([C@@H]2COc3ccccc3[C@H]2O)CC1 ZINC000044116509 173092313 /nfs/dbraw/zinc/09/23/13/173092313.db2.gz HZDZRBWKVPJKSQ-TZMCWYRMSA-N 0 0 248.326 0.728 10 0 BCAERN CN1CC[NH+]([C@@]2(C(=O)[O-])CCSC2)CC1 ZINC000041841434 173094243 /nfs/dbraw/zinc/09/42/43/173094243.db2.gz UKMFBVHEPWWKSO-JTQLQIEISA-N 0 0 230.333 0.194 10 0 BCAERN CN1CCO[C@@H](CNC(=O)Nc2ccon2)C1 ZINC000183587707 173101611 /nfs/dbraw/zinc/10/16/11/173101611.db2.gz MNMLPZZSZCERID-QMMMGPOBSA-N 0 0 240.263 0.127 10 0 BCAERN CN1CCO[C@@H](CNc2cccc(F)n2)C1 ZINC000082643955 173102545 /nfs/dbraw/zinc/10/25/45/173102545.db2.gz DVAUEIYHSVOCFU-VIFPVBQESA-N 0 0 225.267 0.963 10 0 BCAERN C[N@@H+]1CC[C@@H](C(=O)Nc2ccnc(C(=O)[O-])c2)C1 ZINC000104340048 173110215 /nfs/dbraw/zinc/11/02/15/173110215.db2.gz GJJCQBPWWCRLTN-MRVPVSSYSA-N 0 0 249.270 0.670 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2ccnc(C(=O)[O-])c2)C1 ZINC000042549495 173156585 /nfs/dbraw/zinc/15/65/85/173156585.db2.gz LMULLLQGFCHFOU-VIFPVBQESA-N 0 0 221.260 0.896 10 0 BCAERN CN1CC[C@]([NH2+]C2CCCC2)(C(=O)[O-])C1 ZINC000061991604 173162669 /nfs/dbraw/zinc/16/26/69/173162669.db2.gz NUAQBPIXONDKSX-LLVKDONJSA-N 0 0 212.293 0.678 10 0 BCAERN CN1CCc2sc(C(=N)NO)nc2C1 ZINC000075848152 173176495 /nfs/dbraw/zinc/17/64/95/173176495.db2.gz PKTRTURHRWAJHL-UHFFFAOYSA-N 0 0 212.278 0.435 10 0 BCAERN CN1Cc2cccc(N)c2CS1(=O)=O ZINC000083256895 173201327 /nfs/dbraw/zinc/20/13/27/173201327.db2.gz IEKMGBKDEIPGFM-UHFFFAOYSA-N 0 0 212.274 0.544 10 0 BCAERN CNC(=O)C(=O)Nc1nc2ccccc2s1 ZINC000008737344 173218903 /nfs/dbraw/zinc/21/89/03/173218903.db2.gz QFZUMGOSYSKSOP-UHFFFAOYSA-N 0 0 235.268 0.981 10 0 BCAERN CNC(=O)C(C)(C)N[C@H](C(=O)OC)C(C)C ZINC000038807043 173221023 /nfs/dbraw/zinc/22/10/23/173221023.db2.gz MKHZSBAOXOUTTI-QMMMGPOBSA-N 0 0 230.308 0.298 10 0 BCAERN CNC(=O)C1CC[NH+](C/C=C/C(=O)[O-])CC1 ZINC000051859717 173224080 /nfs/dbraw/zinc/22/40/80/173224080.db2.gz NMDSBYSPGYTMHO-NSCUHMNNSA-N 0 0 226.276 0.085 10 0 BCAERN CNC(=O)CC(=O)N[C@H]1CCOc2ccccc21 ZINC000185016423 173233830 /nfs/dbraw/zinc/23/38/30/173233830.db2.gz YDEXXGQPGVNHQC-JTQLQIEISA-N 0 0 248.282 0.763 10 0 BCAERN CNC(=O)CCNc1nccnc1N(C)C ZINC000302187175 173261608 /nfs/dbraw/zinc/26/16/08/173261608.db2.gz IUZMPGJYNLWRBM-UHFFFAOYSA-N 0 0 223.280 0.091 10 0 BCAERN CNC(=O)CCNc1cc(OC)c(F)cc1N ZINC000104133942 173262062 /nfs/dbraw/zinc/26/20/62/173262062.db2.gz MNWNTAIEFDCHRV-UHFFFAOYSA-N 0 0 241.266 0.965 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccccc1N ZINC000037269313 173266654 /nfs/dbraw/zinc/26/66/54/173266654.db2.gz LLHXAEQWQHWDAP-UHFFFAOYSA-N 0 0 221.260 0.087 10 0 BCAERN CNC(=O)CN(C)Cc1cc(N)ccc1OC ZINC000037269592 173269118 /nfs/dbraw/zinc/26/91/18/173269118.db2.gz QCXFWTQVYHLTDA-UHFFFAOYSA-N 0 0 237.303 0.455 10 0 BCAERN CNC(=O)CN(C)c1ccc(C)cc1N ZINC000037270752 173272376 /nfs/dbraw/zinc/27/23/76/173272376.db2.gz PNVFREXAHQXUMC-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CN[C@H]1COc2cc(O)ccc21 ZINC000037224763 173278794 /nfs/dbraw/zinc/27/87/94/173278794.db2.gz HDUBWKHJPCCOBI-VIFPVBQESA-N 0 0 222.244 0.161 10 0 BCAERN CNC(=O)CNc1ccc2cc(N)ccc2n1 ZINC000035343686 173278950 /nfs/dbraw/zinc/27/89/50/173278950.db2.gz RTYWRXQPNKAGTA-UHFFFAOYSA-N 0 0 230.271 0.975 10 0 BCAERN CNC(=O)CNc1ncnc2c1CCC2 ZINC000061276702 173278968 /nfs/dbraw/zinc/27/89/68/173278968.db2.gz YOOYVYBWFOWUIL-UHFFFAOYSA-N 0 0 206.249 0.123 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2cc(F)c(F)cc21 ZINC000075415457 173284027 /nfs/dbraw/zinc/28/40/27/173284027.db2.gz SBGRKTXSTCVZON-UHFFFAOYSA-N 0 0 240.213 0.643 10 0 BCAERN CNC(=O)N1CCC[C@@H](Cc2noc(C)n2)C1 ZINC000171530135 173285009 /nfs/dbraw/zinc/28/50/09/173285009.db2.gz NJTSIBJBHPANHY-VIFPVBQESA-N 0 0 238.291 0.972 10 0 BCAERN CNC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000171531102 173285125 /nfs/dbraw/zinc/28/51/25/173285125.db2.gz XYMBOHGEXCPPSX-SECBINFHSA-N 0 0 208.265 0.896 10 0 BCAERN CNC(=O)N1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000171914904 173285539 /nfs/dbraw/zinc/28/55/39/173285539.db2.gz KUXGBYOHBBCJBJ-JTQLQIEISA-N 0 0 238.291 0.232 10 0 BCAERN CNC(=O)NC(=O)CSc1ccncc1N ZINC000037189936 173287468 /nfs/dbraw/zinc/28/74/68/173287468.db2.gz CHDDNIGPUZWMIF-UHFFFAOYSA-N 0 0 240.288 0.212 10 0 BCAERN CNC(=O)NC(=O)CSc1ccc(N)cc1 ZINC000037182089 173287713 /nfs/dbraw/zinc/28/77/13/173287713.db2.gz RVLZQLNRPIFQGW-UHFFFAOYSA-N 0 0 239.300 0.817 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)Oc1ccccc1O ZINC000034962389 173288035 /nfs/dbraw/zinc/28/80/35/173288035.db2.gz LLUBIILRRLITLO-SSDOTTSWSA-N 0 0 238.243 0.615 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)NCc1ccc(C)o1 ZINC000053037869 173288361 /nfs/dbraw/zinc/28/83/61/173288361.db2.gz GUWIALSYCYNDHW-MRVPVSSYSA-N 0 0 239.275 0.522 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)n1nc(C)cc1C ZINC000104286016 173288647 /nfs/dbraw/zinc/28/86/47/173288647.db2.gz ZBDOLWFFQNTJPN-QMMMGPOBSA-N 0 0 224.264 0.517 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)NCc1ccc(C)o1 ZINC000053037866 173288842 /nfs/dbraw/zinc/28/88/42/173288842.db2.gz GUWIALSYCYNDHW-QMMMGPOBSA-N 0 0 239.275 0.522 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)N[C@@H](C)c1ccco1 ZINC000007801039 173288940 /nfs/dbraw/zinc/28/89/40/173288940.db2.gz KMQHCMVGBYZFCN-YUMQZZPRSA-N 0 0 239.275 0.774 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nccn(C2CC2)c1=O ZINC000061764698 173296110 /nfs/dbraw/zinc/29/61/10/173296110.db2.gz PWKWCPPPMACICJ-SSDOTTSWSA-N 0 0 236.275 0.125 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)c1cccc(O)c1 ZINC000042396857 173298137 /nfs/dbraw/zinc/29/81/37/173298137.db2.gz YARAABWNCVSYKH-NSHDSACASA-N 0 0 248.282 0.743 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccccc1CO ZINC000042395091 173298731 /nfs/dbraw/zinc/29/87/31/173298731.db2.gz NJLUUNNUJLPYSA-LBPRGKRZSA-N 0 0 234.299 0.894 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1c(N)c(C)nn1C ZINC000042393427 173298837 /nfs/dbraw/zinc/29/88/37/173298837.db2.gz NLFUXIZLXYUYFJ-QMMMGPOBSA-N 0 0 237.307 0.026 10 0 BCAERN CNC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000003071067 173301607 /nfs/dbraw/zinc/30/16/07/173301607.db2.gz OSKAPOUXJIILSY-ZETCQYMHSA-N 0 0 232.239 0.417 10 0 BCAERN CNC(=O)[C@H](C)N(C)Cc1ccccc1N ZINC000035360947 173301690 /nfs/dbraw/zinc/30/16/90/173301690.db2.gz OSWGSUDDIKIGMP-VIFPVBQESA-N 0 0 221.304 0.835 10 0 BCAERN CNC(=O)[C@H](C)[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000037472047 173302634 /nfs/dbraw/zinc/30/26/34/173302634.db2.gz RHJBWTIETKOXTF-UEJVZZJDSA-N 0 0 228.292 0.354 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(C(N)=S)cc1 ZINC000042573402 173303983 /nfs/dbraw/zinc/30/39/83/173303983.db2.gz BZLAJJZKUJVNIC-ZETCQYMHSA-N 0 0 237.328 0.867 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(F)cc1N ZINC000052064908 173304286 /nfs/dbraw/zinc/30/42/86/173304286.db2.gz OEKULXPPZNYJKO-LURJTMIESA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(N)c(F)c1 ZINC000043472489 173304330 /nfs/dbraw/zinc/30/43/30/173304330.db2.gz JCUKQCLRIRDZNO-LURJTMIESA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@H](C)Oc1c(CO)cccc1OC ZINC000035413083 173304392 /nfs/dbraw/zinc/30/43/92/173304392.db2.gz DYRTXAARUBJOGD-QMMMGPOBSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@H](C)S(=O)(=O)c1ccc(N)cc1 ZINC000042193303 173304525 /nfs/dbraw/zinc/30/45/25/173304525.db2.gz PUIYNACSSLVSET-ZETCQYMHSA-N 0 0 242.300 0.177 10 0 BCAERN CNC(=O)[C@H](Nc1ncns1)C(C)C ZINC000301849359 173305640 /nfs/dbraw/zinc/30/56/40/173305640.db2.gz DAZMWEBXIDNEIP-ZCFIWIBFSA-N 0 0 214.294 0.721 10 0 BCAERN CNC(=O)[C@H]1CCCCN1Cc1ccnc(N)c1 ZINC000052727354 173305998 /nfs/dbraw/zinc/30/59/98/173305998.db2.gz WJSMDDWRLIRYQK-LLVKDONJSA-N 0 0 248.330 0.764 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccccc1CO ZINC000042395094 173307548 /nfs/dbraw/zinc/30/75/48/173307548.db2.gz NJLUUNNUJLPYSA-GFCCVEGCSA-N 0 0 234.299 0.894 10 0 BCAERN CNC(=O)c1c2cc(O)ccc2nn1C ZINC000090505179 173309182 /nfs/dbraw/zinc/30/91/82/173309182.db2.gz MUAGXWKFMAHWKE-UHFFFAOYSA-N 0 0 205.217 0.639 10 0 BCAERN CNC(=O)c1cc(N)ncc1OC1CC1 ZINC000095725047 173309432 /nfs/dbraw/zinc/30/94/32/173309432.db2.gz HNKOBCOFHZXJSR-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1ccc(N[C@H]2C[C@H]2C)nn1 ZINC000074747133 173311269 /nfs/dbraw/zinc/31/12/69/173311269.db2.gz BRARVZDPHDEBGY-SVRRBLITSA-N 0 0 206.249 0.657 10 0 BCAERN CNC(=O)c1nc(C(F)(F)F)n2c1CNCC2 ZINC000089195528 173314176 /nfs/dbraw/zinc/31/41/76/173314176.db2.gz JXHBMURNQNBDSX-UHFFFAOYSA-N 0 0 248.208 0.365 10 0 BCAERN CNC(=O)c1nccc(C=O)c1OC1CC1 ZINC000095724176 173314696 /nfs/dbraw/zinc/31/46/96/173314696.db2.gz WGOQTGCHTJPCED-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)n1cnc2c1ncnc2NC ZINC000169317208 173315421 /nfs/dbraw/zinc/31/54/21/173315421.db2.gz OGTANNALUOMMQK-UHFFFAOYSA-N 0 0 206.209 0.056 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@H]1CC(=O)[O-] ZINC000061318774 173317385 /nfs/dbraw/zinc/31/73/85/173317385.db2.gz IZRMDSOFNILJFG-QMMMGPOBSA-N 0 0 228.292 0.450 10 0 BCAERN CNC1=CC(=O)N(Cc2ccccc2)C1=O ZINC000006564879 173321704 /nfs/dbraw/zinc/32/17/04/173321704.db2.gz ROVBLLWQKPQNTK-UHFFFAOYSA-N 0 0 216.240 0.659 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000104266988 173347767 /nfs/dbraw/zinc/34/77/67/173347767.db2.gz IMXKCOMSQAWVHF-UWVGGRQHSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000072284362 173359200 /nfs/dbraw/zinc/35/92/00/173359200.db2.gz KXQPIMFUKIWMJC-ZETCQYMHSA-N 0 0 232.280 0.574 10 0 BCAERN CNCc1noc(-c2cnn(C)c2C)n1 ZINC000051848740 173399522 /nfs/dbraw/zinc/39/95/22/173399522.db2.gz CFTFFEODTXSWKX-UHFFFAOYSA-N 0 0 207.237 0.498 10 0 BCAERN CNS(=O)(=O)c1c(F)cc(N)cc1F ZINC000037928203 173408076 /nfs/dbraw/zinc/40/80/76/173408076.db2.gz POJFTFUIEBQRMO-UHFFFAOYSA-N 0 0 222.216 0.455 10 0 BCAERN CNS(=O)(=O)c1ccc2oc(=O)[nH]c2c1 ZINC000005996490 173409559 /nfs/dbraw/zinc/40/95/59/173409559.db2.gz IBUATCUYHGPTHF-UHFFFAOYSA-N 0 0 228.229 0.029 10 0 BCAERN CNc1ccc2cc(S(N)(=O)=O)ccc2n1 ZINC000050649791 173481277 /nfs/dbraw/zinc/48/12/77/173481277.db2.gz IMXIBZKIPGSHMV-UHFFFAOYSA-N 0 0 237.284 0.924 10 0 BCAERN CNc1snnc1Cn1ncccc1=O ZINC000061404843 173490554 /nfs/dbraw/zinc/49/05/54/173490554.db2.gz LCKTWOYGWHBVTF-UHFFFAOYSA-N 0 0 223.261 0.185 10 0 BCAERN COC(=O)C=C(NC(C)(C)C)C(=O)OC ZINC000021945199 173495456 /nfs/dbraw/zinc/49/54/56/173495456.db2.gz PQRVOKZMXJFNDM-VOTSOKGWSA-N 0 0 215.249 0.604 10 0 BCAERN COC(=O)CCNc1cc(C(N)=O)ccc1N ZINC000103962673 173564449 /nfs/dbraw/zinc/56/44/49/173564449.db2.gz IOFBDYYZIGOKGH-UHFFFAOYSA-N 0 0 237.259 0.343 10 0 BCAERN COC(=O)CNCc1ccc(OC)c(O)c1 ZINC000019885214 173606557 /nfs/dbraw/zinc/60/65/57/173606557.db2.gz VFEJLIZJLRBEHX-UHFFFAOYSA-N 0 0 225.244 0.663 10 0 BCAERN COC(=O)CSCSCC(=O)OC ZINC000002169292 173616642 /nfs/dbraw/zinc/61/66/42/173616642.db2.gz BFHDRPZMLANSSN-UHFFFAOYSA-N 0 0 224.303 0.756 10 0 BCAERN COC(=O)NC[C@@H](O)c1ccc(N)cc1 ZINC000035367256 173659994 /nfs/dbraw/zinc/65/99/94/173659994.db2.gz RSEUBKBFNWXPMD-SECBINFHSA-N 0 0 210.233 0.658 10 0 BCAERN COC(=O)[C@@H](C)Nc1ccc(C(N)=O)cc1N ZINC000049352190 173692589 /nfs/dbraw/zinc/69/25/89/173692589.db2.gz BZDSMUKWIKOKJN-ZCFIWIBFSA-N 0 0 237.259 0.341 10 0 BCAERN COC(=O)[C@@H](C)NC1N=NC(=S)S1 ZINC000049360775 173693829 /nfs/dbraw/zinc/69/38/29/173693829.db2.gz NGGMHPQWBMGUBY-GSVOUGTGSA-N 0 0 219.291 0.800 10 0 BCAERN COC(=O)[C@@H]1Cc2cc(N)ccc2CN1 ZINC000211855290 173751570 /nfs/dbraw/zinc/75/15/70/173751570.db2.gz XGLHSRWBNAKIEJ-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COC(=O)[C@H]1C[C@@H](C(=O)OC(C)(C)C)N1 ZINC000029341859 173824285 /nfs/dbraw/zinc/82/42/85/173824285.db2.gz MAMZFFGKFREQMO-RQJHMYQMSA-N 0 0 215.249 0.232 10 0 BCAERN COC(=O)c1c(NN)n[nH]c1SC ZINC000039085122 173846257 /nfs/dbraw/zinc/84/62/57/173846257.db2.gz JIUGBNHSYBTGCE-UHFFFAOYSA-N 0 0 202.239 0.204 10 0 BCAERN COC(=O)c1ccc(N)c(O[C@@H](C)C(N)=O)c1 ZINC000037289833 173882484 /nfs/dbraw/zinc/88/24/84/173882484.db2.gz ZDLSTJUDNZCVJU-LURJTMIESA-N 0 0 238.243 0.308 10 0 BCAERN COC(Cn1ccc(=O)c(O)c1C)OC ZINC000026992572 173964270 /nfs/dbraw/zinc/96/42/70/173964270.db2.gz VFAIBQIGSHBVPV-UHFFFAOYSA-N 0 0 213.233 0.481 10 0 BCAERN COC1=C[C@@H](O)C[C@H]2CCO[C@]12OC ZINC000039090702 174014003 /nfs/dbraw/zinc/01/40/03/174014003.db2.gz USCXIQPICIHFKB-WEDXCCLWSA-N 0 0 200.234 0.661 10 0 BCAERN COCC(=O)Nc1nc2c(s1)CNC2 ZINC000062215022 174061185 /nfs/dbraw/zinc/06/11/85/174061185.db2.gz VQVIPQUKYSSOQU-UHFFFAOYSA-N 0 0 213.262 0.331 10 0 BCAERN COCCCN(C)CC(=O)N1CCC(=O)CC1 ZINC000062032526 174216980 /nfs/dbraw/zinc/21/69/80/174216980.db2.gz LGAYBBOTTPGWDM-UHFFFAOYSA-N 0 0 242.319 0.146 10 0 BCAERN COCCC[NH+]1CCC(OCCC(=O)[O-])CC1 ZINC000104379665 174229338 /nfs/dbraw/zinc/22/93/38/174229338.db2.gz OGRLJWAXMOBRLR-UHFFFAOYSA-N 0 0 245.319 0.979 10 0 BCAERN COCCCNC(=O)Cn1nc(C)c(N)c1C ZINC000035321180 174240240 /nfs/dbraw/zinc/24/02/40/174240240.db2.gz PMQOGNJODFDXCR-UHFFFAOYSA-N 0 0 240.307 0.235 10 0 BCAERN COCCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000121883696 174244475 /nfs/dbraw/zinc/24/44/75/174244475.db2.gz VNAQKHBWELELCL-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN COCCCOCC(=O)N[C@H](C(C)=O)C(C)C ZINC000037747513 174254531 /nfs/dbraw/zinc/25/45/31/174254531.db2.gz BVAJJXCSYZTPQR-LBPRGKRZSA-N 0 0 245.319 0.769 10 0 BCAERN COCCCn1c(C)ccc(C(N)=S)c1=O ZINC000082670285 174266161 /nfs/dbraw/zinc/26/61/61/174266161.db2.gz ROCSEESXFUQGBM-UHFFFAOYSA-N 0 0 240.328 0.827 10 0 BCAERN COCCN(C)C(=O)c1n[nH]c2ccc(N)cc21 ZINC000040346082 174274104 /nfs/dbraw/zinc/27/41/04/174274104.db2.gz YMXNRVCFYZQQRT-UHFFFAOYSA-N 0 0 248.286 0.864 10 0 BCAERN COCCN(C)C(=O)c1ccc(OC)c(N)c1 ZINC000042272923 174274287 /nfs/dbraw/zinc/27/42/87/174274287.db2.gz WEISIQYCQXTSAM-UHFFFAOYSA-N 0 0 238.287 0.996 10 0 BCAERN COCC[N@H+](CCCn1ccnc1)CC(=O)[O-] ZINC000049607669 174291066 /nfs/dbraw/zinc/29/10/66/174291066.db2.gz HAWMBYMQZJZTCK-UHFFFAOYSA-N 0 0 241.291 0.306 10 0 BCAERN COCCN(CCOC)C(=O)[C@H](C)COC ZINC000103364166 174295731 /nfs/dbraw/zinc/29/57/31/174295731.db2.gz NKNBHIHJKFKXEN-SNVBAGLBSA-N 0 0 233.308 0.390 10 0 BCAERN COCC[NH+](CCOC)CC(C)(C)C(=O)[O-] ZINC000011799054 174296544 /nfs/dbraw/zinc/29/65/44/174296544.db2.gz FDUWHNZRPSYKTD-UHFFFAOYSA-N 0 0 233.308 0.692 10 0 BCAERN COCCNC(=O)CN1CCCC[C@H]1C(C)=O ZINC000104414528 174320021 /nfs/dbraw/zinc/32/00/21/174320021.db2.gz NAVASQAWEUWVSR-NSHDSACASA-N 0 0 242.319 0.193 10 0 BCAERN COCCNC(=O)CNc1ccc(OC)cc1 ZINC000032090244 174321545 /nfs/dbraw/zinc/32/15/45/174321545.db2.gz XWPJSZOSPFLNBD-UHFFFAOYSA-N 0 0 238.287 0.870 10 0 BCAERN COCCNC(=O)[C@H]1Cc2ccccc2N1 ZINC000077558532 174327171 /nfs/dbraw/zinc/32/71/71/174327171.db2.gz RJUCREILDNXPCQ-LLVKDONJSA-N 0 0 220.272 0.786 10 0 BCAERN COCCNC(=O)c1cc(N)ccc1F ZINC000035651229 174328741 /nfs/dbraw/zinc/32/87/41/174328741.db2.gz UUKBHKFUNOIMST-UHFFFAOYSA-N 0 0 212.224 0.784 10 0 BCAERN COCC[NH2+]CC(=O)N(C(C)C)C(C)C ZINC000045919652 174330403 /nfs/dbraw/zinc/33/04/03/174330403.db2.gz FCAZYSQJOZGYRQ-UHFFFAOYSA-N 0 0 216.325 0.868 10 0 BCAERN COCCNc1nc(N)c2cccnc2n1 ZINC000253562153 174341556 /nfs/dbraw/zinc/34/15/56/174341556.db2.gz CXXHOAFSIWKPOI-UHFFFAOYSA-N 0 0 219.248 0.665 10 0 BCAERN COCCNc1ncc2c(cc[nH]c2=O)n1 ZINC000072416353 174342483 /nfs/dbraw/zinc/34/24/83/174342483.db2.gz VBXBBILUHQIYFT-UHFFFAOYSA-N 0 0 220.232 0.376 10 0 BCAERN COCCOCC(=O)N(CCO)C1CCCC1 ZINC000042514422 174345069 /nfs/dbraw/zinc/34/50/69/174345069.db2.gz CERDXWQBYWWKTO-UHFFFAOYSA-N 0 0 245.319 0.413 10 0 BCAERN COCCOCC(=O)N1CCC[C@H]1CCCO ZINC000052759582 174345083 /nfs/dbraw/zinc/34/50/83/174345083.db2.gz DLIKFVVREOQUAX-NSHDSACASA-N 0 0 245.319 0.413 10 0 BCAERN COCCOCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000046219126 174347218 /nfs/dbraw/zinc/34/72/18/174347218.db2.gz IIBAROHRMWTMGM-NXEZZACHSA-N 0 0 231.292 0.333 10 0 BCAERN COCC[C@@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000352568607 174380992 /nfs/dbraw/zinc/38/09/92/174380992.db2.gz CEPHVRBITBWUCG-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN COC[C@@H](O)CN(C)c1c(F)cc(N)cc1F ZINC000042500685 174491619 /nfs/dbraw/zinc/49/16/19/174491619.db2.gz ZWQSWBYDQNGTFP-QMMMGPOBSA-N 0 0 246.257 0.991 10 0 BCAERN COC[C@@H]1NC(=O)N(c2cccc(N)c2)C1=O ZINC000098210048 174519750 /nfs/dbraw/zinc/51/97/50/174519750.db2.gz ZWPLZHVXDZVGHZ-VIFPVBQESA-N 0 0 235.243 0.340 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000103374015 174527508 /nfs/dbraw/zinc/52/75/08/174527508.db2.gz FFIBYGVGQCBCNK-AEJSXWLSSA-N 0 0 215.293 0.953 10 0 BCAERN COCc1ccccc1N[C@@H]1CC(=O)NC1=O ZINC000049504123 174635726 /nfs/dbraw/zinc/63/57/26/174635726.db2.gz PNKDBGRGIISKKP-SNVBAGLBSA-N 0 0 234.255 0.660 10 0 BCAERN COCc1nc2ncc3c(ccn(C)c3=O)n2n1 ZINC000072465670 174645014 /nfs/dbraw/zinc/64/50/14/174645014.db2.gz VRAPOYHCFZHPOR-UHFFFAOYSA-N 0 0 245.242 0.123 10 0 BCAERN CON(C)S(=O)(=O)c1cccc(N)c1C ZINC000036825496 174660205 /nfs/dbraw/zinc/66/02/05/174660205.db2.gz DIQNMTGDQODELY-UHFFFAOYSA-N 0 0 230.289 0.759 10 0 BCAERN CON(C)c1cc2nc[nH]c(=O)c2cc1N ZINC000036825545 174660259 /nfs/dbraw/zinc/66/02/59/174660259.db2.gz ZEVQHUCSMVETFI-UHFFFAOYSA-N 0 0 220.232 0.503 10 0 BCAERN CON1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1C ZINC000101435970 174662886 /nfs/dbraw/zinc/66/28/86/174662886.db2.gz PIQQONBHNFGELI-RQJHMYQMSA-N 0 0 230.264 0.672 10 0 BCAERN CO[C@@H](C)C(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000177681420 174680409 /nfs/dbraw/zinc/68/04/09/174680409.db2.gz SXEMKQFTKYJECH-CBAPKCEASA-N 0 0 238.291 0.573 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCCCO2)C1 ZINC000345486882 174776553 /nfs/dbraw/zinc/77/65/53/174776553.db2.gz QRPDGNKMVFMPSO-MXWKQRLJSA-N 0 0 243.303 0.164 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2csnn2)C1 ZINC000308820623 174776771 /nfs/dbraw/zinc/77/67/71/174776771.db2.gz CECXIYIJBJXOIR-RKDXNWHRSA-N 0 0 229.305 0.120 10 0 BCAERN CO[C@@]1(C(=O)NCC2(C)CC2)CCOC1 ZINC000356042706 174791669 /nfs/dbraw/zinc/79/16/69/174791669.db2.gz UEPLGDJHFNFKSD-NSHDSACASA-N 0 0 213.277 0.708 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)CSC)CCOC1 ZINC000352967702 174791749 /nfs/dbraw/zinc/79/17/49/174791749.db2.gz YEBANEJAKNGFOX-SCZZXKLOSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H](C)SC)CCOC1 ZINC000353601728 174791869 /nfs/dbraw/zinc/79/18/69/174791869.db2.gz LLSMTKFXSDXEJO-SCZZXKLOSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@@]1(C(=O)NCc2cscn2)CCOC1 ZINC000352469709 174791962 /nfs/dbraw/zinc/79/19/62/174791962.db2.gz NFGBGHQCIHUZIY-JTQLQIEISA-N 0 0 242.300 0.565 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC(C)(C)OC)C1 ZINC000345517768 174902254 /nfs/dbraw/zinc/90/22/54/174902254.db2.gz IWNBURXFPHNILB-UWVGGRQHSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)C2CC(F)(F)C2)C1 ZINC000345224502 174905035 /nfs/dbraw/zinc/90/50/35/174905035.db2.gz WQQYLEBERWHRIF-BDAKNGLRSA-N 0 0 249.257 0.640 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2ccccn2)C1 ZINC000345548853 174905327 /nfs/dbraw/zinc/90/53/27/174905327.db2.gz VRSRYIGNFYWZCL-ZJUUUORDSA-N 0 0 236.271 0.303 10 0 BCAERN CO[C@]1(C(=O)NCC(C)(C)C)CCOC1 ZINC000352524747 174911580 /nfs/dbraw/zinc/91/15/80/174911580.db2.gz SCIFROMOPUJYIC-LLVKDONJSA-N 0 0 215.293 0.954 10 0 BCAERN COc1c(OC2CC2)cncc1S(N)(=O)=O ZINC000095728480 174935498 /nfs/dbraw/zinc/93/54/98/174935498.db2.gz YVOKAPSKCQYJGY-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc(N)c(OCCO)c(OC)c1 ZINC000222921971 174996304 /nfs/dbraw/zinc/99/63/04/174996304.db2.gz UINGBHXOVUFQIX-UHFFFAOYSA-N 0 0 213.233 0.657 10 0 BCAERN COc1cc(O)cc(S(N)(=O)=O)c1 ZINC000095722037 175005007 /nfs/dbraw/zinc/00/50/07/175005007.db2.gz GKZXBOVZQZWWSF-UHFFFAOYSA-N 0 0 203.219 0.048 10 0 BCAERN COc1cc(OC(F)(F)F)nc(N)n1 ZINC000034436183 175006138 /nfs/dbraw/zinc/00/61/38/175006138.db2.gz RZZLVEKMAJTRHB-UHFFFAOYSA-N 0 0 209.127 0.966 10 0 BCAERN COc1cc2c(c(OC)c1)[C@@H](O)OC2=O ZINC000034194773 175008446 /nfs/dbraw/zinc/00/84/46/175008446.db2.gz QDYDSSIAOAIEGY-JTQLQIEISA-N 0 0 210.185 0.865 10 0 BCAERN COc1cc(OC)cc(O[C@@H](C)C(N)=O)c1 ZINC000070124823 175010330 /nfs/dbraw/zinc/01/03/30/175010330.db2.gz YWYMVBRLGDVXQQ-ZETCQYMHSA-N 0 0 225.244 0.956 10 0 BCAERN COc1cc([C@@H](O)[C@H](C)O)cc2c1OCO2 ZINC000014589637 175015322 /nfs/dbraw/zinc/01/53/22/175015322.db2.gz SISNFIMJZCCPLD-WKEGUHRASA-N 0 0 226.228 0.838 10 0 BCAERN COc1cc2c(c(OC)c1OC)CCNC2=O ZINC000071203197 175020875 /nfs/dbraw/zinc/02/08/75/175020875.db2.gz QNHLBMFACNSRGS-UHFFFAOYSA-N 0 0 237.255 0.998 10 0 BCAERN COc1ccc(C(=O)N(C)CCO)cc1N ZINC000037382954 175055318 /nfs/dbraw/zinc/05/53/18/175055318.db2.gz KOHVMCBIOINFEW-UHFFFAOYSA-N 0 0 224.260 0.342 10 0 BCAERN COc1ccc(C(=O)n2cnc(N)n2)cc1 ZINC000003899412 175066846 /nfs/dbraw/zinc/06/68/46/175066846.db2.gz VEXFYFAQGTUUIQ-UHFFFAOYSA-N 0 0 218.216 0.557 10 0 BCAERN COc1ccc(CN2CCO[C@H](CO)C2)cc1 ZINC000015019595 175102094 /nfs/dbraw/zinc/10/20/94/175102094.db2.gz HVPRJXOJEIEPHL-ZDUSSCGKSA-N 0 0 237.299 0.888 10 0 BCAERN COc1ccc(CN2N=C[C@@H](N)C2=O)cc1 ZINC000100135452 175103323 /nfs/dbraw/zinc/10/33/23/175103323.db2.gz UVKTUWDZSUIILS-SNVBAGLBSA-N 0 0 219.244 0.351 10 0 BCAERN COc1ccc(C[C@H](C[NH3+])C(=O)[O-])c(OC)c1 ZINC000011979335 175117201 /nfs/dbraw/zinc/11/72/01/175117201.db2.gz HROZOUQZOGDKDE-SECBINFHSA-N 0 0 239.271 0.906 10 0 BCAERN COc1ccc(N)c(C(=O)N[C@H](C)CO)c1 ZINC000037846941 175136862 /nfs/dbraw/zinc/13/68/62/175136862.db2.gz DIJBKHDDTDEDAA-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(N)c(C(=O)NC[C@@H](C)O)c1 ZINC000037846939 175137482 /nfs/dbraw/zinc/13/74/82/175137482.db2.gz LGBSLVAUIYRRDZ-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(N)cc1OCC(=O)N(C)C ZINC000019259149 175138593 /nfs/dbraw/zinc/13/85/93/175138593.db2.gz HOJXVPWUUZVHAN-UHFFFAOYSA-N 0 0 224.260 0.744 10 0 BCAERN COc1ccc(NC(=O)CCO)c(N)c1 ZINC000036949422 175141541 /nfs/dbraw/zinc/14/15/41/175141541.db2.gz MDELYNCFSJWYRP-UHFFFAOYSA-N 0 0 210.233 0.598 10 0 BCAERN COc1ccc(NC[C@@H](O)CO)c(OC)c1 ZINC000041571940 175151533 /nfs/dbraw/zinc/15/15/33/175151533.db2.gz VVMFDKGOBFGEAE-MRVPVSSYSA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(N[C@]2(C(N)=O)CCOC2)cc1 ZINC000104053645 175156000 /nfs/dbraw/zinc/15/60/00/175156000.db2.gz HFIRZAOFMIRLGF-GFCCVEGCSA-N 0 0 236.271 0.752 10 0 BCAERN COc1ccc(OC)c(C[C@H](C[NH3+])C(=O)[O-])c1 ZINC000011979322 175166133 /nfs/dbraw/zinc/16/61/33/175166133.db2.gz QMAVJLLJGFZIKV-SECBINFHSA-N 0 0 239.271 0.906 10 0 BCAERN COc1ccc(OC)c([C@H]([NH3+])c2nnn[n-]2)c1 ZINC000019729482 175169184 /nfs/dbraw/zinc/16/91/84/175169184.db2.gz LAUKVIMJZZUEPH-VIFPVBQESA-N 0 0 235.247 0.265 10 0 BCAERN COc1ccc(OC2CC2)c(S(N)(=O)=O)c1 ZINC000095730955 175171100 /nfs/dbraw/zinc/17/11/00/175171100.db2.gz RBECKAIKRMISDR-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN COc1ccc(OCC(=O)N(C)C)c(N)c1 ZINC000021955259 175171703 /nfs/dbraw/zinc/17/17/03/175171703.db2.gz RFTHCZFMYTYHJE-UHFFFAOYSA-N 0 0 224.260 0.744 10 0 BCAERN COc1ccc(S(=O)(=O)[C@H](C)O)cc1OC ZINC000098088084 175174539 /nfs/dbraw/zinc/17/45/39/175174539.db2.gz MUUAIEVJTGGHGE-SSDOTTSWSA-N 0 0 246.284 0.816 10 0 BCAERN COc1ccc(S(=O)(=O)NO)cc1C ZINC000041229623 175174552 /nfs/dbraw/zinc/17/45/52/175174552.db2.gz SHDUALMSMFJFEO-UHFFFAOYSA-N 0 0 217.246 0.671 10 0 BCAERN COc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c(OC)c1 ZINC000077387227 175181435 /nfs/dbraw/zinc/18/14/35/175181435.db2.gz XCRMRZLCGAJLMD-NXEZZACHSA-N 0 0 241.243 0.149 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)cc1OC ZINC000039400123 175185426 /nfs/dbraw/zinc/18/54/26/175185426.db2.gz BPJWFUCYXIEZQW-NSHDSACASA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc([C@H](O)C(N)=O)c(OC)c1OC ZINC000050977025 175193448 /nfs/dbraw/zinc/19/34/48/175193448.db2.gz PZVGEBAWNCUAIL-QMMMGPOBSA-N 0 0 241.243 0.231 10 0 BCAERN COc1ccc([C@H](O)C(N)=O)cc1Cl ZINC000077307766 175193548 /nfs/dbraw/zinc/19/35/48/175193548.db2.gz NJFYPJLCGQHVBD-QMMMGPOBSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc([C@H]2NC(=O)O[C@@H]2CO)cc1 ZINC000013431155 175198275 /nfs/dbraw/zinc/19/82/75/175198275.db2.gz BUIFCOFNXXUCMV-NXEZZACHSA-N 0 0 223.228 0.837 10 0 BCAERN COc1ccc([C@](C)(N)C(N)=O)c(OC)c1 ZINC000037460097 175199715 /nfs/dbraw/zinc/19/97/15/175199715.db2.gz OTMCLTNGYUPZBV-NSHDSACASA-N 0 0 224.260 0.363 10 0 BCAERN COc1cccc(CNC(=O)c2n[nH]cc2N)c1 ZINC000062811048 175263298 /nfs/dbraw/zinc/26/32/98/175263298.db2.gz DMOKHYYNVHLLED-UHFFFAOYSA-N 0 0 246.270 0.931 10 0 BCAERN COc1cccc(C[C@@H](C[NH3+])C(=O)[O-])c1OC ZINC000020579563 175270273 /nfs/dbraw/zinc/27/02/73/175270273.db2.gz JQMRQPGZNLHREW-VIFPVBQESA-N 0 0 239.271 0.906 10 0 BCAERN COc1cccc(C[C@H](C[NH3+])C(=O)[O-])c1OC ZINC000020579566 175271249 /nfs/dbraw/zinc/27/12/49/175271249.db2.gz JQMRQPGZNLHREW-SECBINFHSA-N 0 0 239.271 0.906 10 0 BCAERN COc1cccc(NC(=O)C[NH2+]CC(=O)[O-])c1 ZINC000035385628 175276602 /nfs/dbraw/zinc/27/66/02/175276602.db2.gz AWMNGZHYJVFJGN-UHFFFAOYSA-N 0 0 238.243 0.308 10 0 BCAERN COc1cccc(OC2CC2)c1S(N)(=O)=O ZINC000095729278 175282379 /nfs/dbraw/zinc/28/23/79/175282379.db2.gz OFYSMFGQZPFMST-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN COc1cccc([C@@H](O)C[N@H+](C)CC(=O)[O-])c1 ZINC000062353022 175288514 /nfs/dbraw/zinc/28/85/14/175288514.db2.gz MMHRTQNIRGFOPJ-NSHDSACASA-N 0 0 239.271 0.745 10 0 BCAERN COc1cccc([C@@H]2NCCNC2=O)c1OC ZINC000051924964 175291099 /nfs/dbraw/zinc/29/10/99/175291099.db2.gz LMESQFJWJOOWRN-JTQLQIEISA-N 0 0 236.271 0.464 10 0 BCAERN COc1cccc([C@H](O)C[N@H+](C)CC(=O)[O-])c1 ZINC000062353023 175295031 /nfs/dbraw/zinc/29/50/31/175295031.db2.gz MMHRTQNIRGFOPJ-LLVKDONJSA-N 0 0 239.271 0.745 10 0 BCAERN COc1cccc2c1[C@H]1CNC(=O)[C@@H]1O2 ZINC000097758937 175305701 /nfs/dbraw/zinc/30/57/01/175305701.db2.gz OVJCLZCASDGMMZ-LHLIQPBNSA-N 0 0 205.213 0.670 10 0 BCAERN COc1ccccc1C(=O)NN1CCN(C)CC1 ZINC000005525546 175318285 /nfs/dbraw/zinc/31/82/85/175318285.db2.gz YWOBODRBXRVLEC-UHFFFAOYSA-N 0 0 249.314 0.587 10 0 BCAERN COc1ccccc1Cn1cnc(N)n1 ZINC000043457261 175335055 /nfs/dbraw/zinc/33/50/55/175335055.db2.gz WPHYNJFOYUYTPM-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN COc1ccccc1[C@@H]([NH3+])c1nnn[n-]1 ZINC000019729449 175346992 /nfs/dbraw/zinc/34/69/92/175346992.db2.gz GFOMCYWXTPUYAV-MRVPVSSYSA-N 0 0 205.221 0.256 10 0 BCAERN COc1cnc(-n2cnc(CO)n2)c2[nH]ccc21 ZINC000089213020 175380631 /nfs/dbraw/zinc/38/06/31/175380631.db2.gz OJLPWHFNKDBAEQ-UHFFFAOYSA-N 0 0 245.242 0.645 10 0 BCAERN COc1cn[nH]c(=O)c1Br ZINC000000337150 175380708 /nfs/dbraw/zinc/38/07/08/175380708.db2.gz AXEIDBZLTDQTGO-UHFFFAOYSA-N 0 0 205.011 0.541 10 0 BCAERN COc1cnc(C=O)cc1S(C)(=O)=O ZINC000098096418 175381040 /nfs/dbraw/zinc/38/10/40/175381040.db2.gz FPUJNHJMIWGHKZ-UHFFFAOYSA-N 0 0 215.230 0.306 10 0 BCAERN COc1cnc(S(N)(=O)=O)cc1OC1CC1 ZINC000095729032 175381663 /nfs/dbraw/zinc/38/16/63/175381663.db2.gz WNFZVRVPWIGLMO-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1nc(N)nc(OCC(F)(F)F)n1 ZINC000006019383 175392476 /nfs/dbraw/zinc/39/24/76/175392476.db2.gz BRCUSHIDZIAUJI-UHFFFAOYSA-N 0 0 224.142 0.404 10 0 BCAERN COc1nc(NCCn2cccn2)ccc1N ZINC000042539310 175395841 /nfs/dbraw/zinc/39/58/41/175395841.db2.gz MPNDXEQSNXMDDR-UHFFFAOYSA-N 0 0 233.275 0.981 10 0 BCAERN COc1nc(NCc2cc[nH]n2)nc(OC)n1 ZINC000061451549 175395972 /nfs/dbraw/zinc/39/59/72/175395972.db2.gz AOTMHVQDEPMFAQ-UHFFFAOYSA-N 0 0 236.235 0.224 10 0 BCAERN COc1ncc(OC2CC2)cc1S(N)(=O)=O ZINC000095731457 175401196 /nfs/dbraw/zinc/40/11/96/175401196.db2.gz WVRZUJMBFUNSCT-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1ncnc(OC)c1CNCc1cn[nH]c1 ZINC000038006168 175414135 /nfs/dbraw/zinc/41/41/35/175414135.db2.gz ZGTGBUNYIGTGJW-UHFFFAOYSA-N 0 0 249.274 0.507 10 0 BCAERN CS(=O)(=O)N[C@H](CO)c1ccccc1 ZINC000032013062 175431901 /nfs/dbraw/zinc/43/19/01/175431901.db2.gz PCMKOPJZQMCTTP-SECBINFHSA-N 0 0 215.274 0.269 10 0 BCAERN CS(=O)(=O)c1cnc(Br)nc1 ZINC000071494405 175439761 /nfs/dbraw/zinc/43/97/61/175439761.db2.gz PNICAZWPZNGMSX-UHFFFAOYSA-N 0 0 237.078 0.643 10 0 BCAERN CSCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081580275 175461336 /nfs/dbraw/zinc/46/13/36/175461336.db2.gz RBMLPPGBXOIDQJ-QMMMGPOBSA-N 0 0 240.332 0.901 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])C[C@@]1(C)C[NH3+] ZINC000383498980 487631399 /nfs/dbraw/zinc/63/13/99/487631399.db2.gz YAULRWSKQRMJCU-MFYTUXHUSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H](C(=O)NCc1cn[nH]c1)n1cccn1 ZINC000038006988 175616988 /nfs/dbraw/zinc/61/69/88/175616988.db2.gz DHLSGKWFAGVANH-QMMMGPOBSA-N 0 0 219.248 0.484 10 0 BCAERN C[C@@H](CC1CC1)NC(=O)NCC1(CO)COC1 ZINC000122027341 175655059 /nfs/dbraw/zinc/65/50/59/175655059.db2.gz VSBMIZWAHPRLIS-VIFPVBQESA-N 0 0 242.319 0.483 10 0 BCAERN C[C@@H](C[NH3+])C(=O)N1CCC[C@H]1CC(=O)[O-] ZINC000054345151 175704701 /nfs/dbraw/zinc/70/47/01/175704701.db2.gz YARWBJFCLWNBOI-YUMQZZPRSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@@H](C[NH3+])C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000054342778 175704709 /nfs/dbraw/zinc/70/47/09/175704709.db2.gz CFGSSGLVILKIRW-JGVFFNPUSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@@H](C[NH3+])C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000054342592 175706416 /nfs/dbraw/zinc/70/64/16/175706416.db2.gz VWPFGXZUSZCPQK-ZETCQYMHSA-N 0 0 222.244 0.918 10 0 BCAERN C[C@@H](CO)Nc1cc2c(cc1N)NC(=O)CC2 ZINC000035600333 175758583 /nfs/dbraw/zinc/75/85/83/175758583.db2.gz SPOAPBAZFKRKQX-ZETCQYMHSA-N 0 0 235.287 0.946 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)nn1)C1CC1 ZINC000050702412 175848548 /nfs/dbraw/zinc/84/85/48/175848548.db2.gz XZFBIQUBJHOIQA-ZCFIWIBFSA-N 0 0 206.249 0.587 10 0 BCAERN C[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C ZINC000032098763 175995578 /nfs/dbraw/zinc/99/55/78/175995578.db2.gz ZRYCVLSBSJEPCJ-RQJHMYQMSA-N 0 0 205.254 0.253 10 0 BCAERN C[C@@H](OCCCc1ccncc1)C(N)=O ZINC000061679626 176002709 /nfs/dbraw/zinc/00/27/09/176002709.db2.gz MFLWPBWPUONFJO-SECBINFHSA-N 0 0 208.261 0.905 10 0 BCAERN C[C@@H](Sc1ccc(N)nc1)C(=O)NC(N)=O ZINC000037192558 176009788 /nfs/dbraw/zinc/00/97/88/176009788.db2.gz CKQOKIFQDQODBW-RXMQYKEDSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@@H](c1nccn1C)S(=O)(=O)NC1CC1 ZINC000095088654 176039135 /nfs/dbraw/zinc/03/91/35/176039135.db2.gz CPKUUXFYKAUKJY-ZETCQYMHSA-N 0 0 229.305 0.563 10 0 BCAERN C[C@@H](c1nccn1C1CC1)S(N)(=O)=O ZINC000095088664 176039198 /nfs/dbraw/zinc/03/91/98/176039198.db2.gz KAOOYKHWWAZHCL-LURJTMIESA-N 0 0 215.278 0.568 10 0 BCAERN C[C@@H](c1nccs1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000084022295 176039218 /nfs/dbraw/zinc/03/92/18/176039218.db2.gz OQVBMFMHJBXHCO-JGVFFNPUSA-N 0 0 241.316 0.563 10 0 BCAERN C[C@@H](c1nccn1C)S(=O)(=O)N(C)C ZINC000095088650 176039489 /nfs/dbraw/zinc/03/94/89/176039489.db2.gz RISAMTRKBOUROJ-ZETCQYMHSA-N 0 0 217.294 0.373 10 0 BCAERN C[C@@H]1C(=O)NCCN1Cc1cc(F)ccc1N ZINC000104131673 176046174 /nfs/dbraw/zinc/04/61/74/176046174.db2.gz BGLMPYBAZGAVQD-MRVPVSSYSA-N 0 0 237.278 0.728 10 0 BCAERN C[C@@H]1CCCCN1C(=O)Cn1ccc(N)n1 ZINC000050465729 176067838 /nfs/dbraw/zinc/06/78/38/176067838.db2.gz FTEMQIJKMAGJGJ-SECBINFHSA-N 0 0 222.292 0.866 10 0 BCAERN C[C@@H]1CCCN(C(=O)N2CCOCC2)[C@@H]1CO ZINC000305809729 176093048 /nfs/dbraw/zinc/09/30/48/176093048.db2.gz HLHLGEMDIDJDLW-GHMZBOCLSA-N 0 0 242.319 0.531 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCNC(=O)[C@H]1C ZINC000300215041 176146668 /nfs/dbraw/zinc/14/66/68/176146668.db2.gz HVRQTNPCYDZMFX-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H]1CCC[C@]1(O)CNC(=O)N(C)C ZINC000306796651 176153099 /nfs/dbraw/zinc/15/30/99/176153099.db2.gz WVIBKPBKYUAQSA-SCZZXKLOSA-N 0 0 200.282 0.809 10 0 BCAERN C[C@@H]1CCN(C(=O)C2CCC(=O)CC2)C[C@H]1O ZINC000329137021 176154449 /nfs/dbraw/zinc/15/44/49/176154449.db2.gz DAVSQZICDKJVLR-BXKDBHETSA-N 0 0 239.315 0.975 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCSCC2)C[C@@H]1O ZINC000336471381 176157662 /nfs/dbraw/zinc/15/76/62/176157662.db2.gz LHVUTGHDNXMWSK-ZJUUUORDSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2ccnc(N)c2)C1 ZINC000050669660 176178930 /nfs/dbraw/zinc/17/89/30/176178930.db2.gz WAFSMKOHLFGRLC-MRVPVSSYSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@@H]1CCN(c2nn3c(nccc3=O)s2)C1 ZINC000261391859 176183058 /nfs/dbraw/zinc/18/30/58/176183058.db2.gz OXFPCAUTPGOWEF-SSDOTTSWSA-N 0 0 236.300 0.997 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)c1ccc[nH]1 ZINC000042438106 176196630 /nfs/dbraw/zinc/19/66/30/176196630.db2.gz BCFIOJNDMFUGNJ-NXEZZACHSA-N 0 0 249.314 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CCCCO)O1 ZINC000351740026 176219857 /nfs/dbraw/zinc/21/98/57/176219857.db2.gz BBNQATAEBWMYEY-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCc2cn[nH]c2)O1 ZINC000357007638 176220647 /nfs/dbraw/zinc/22/06/47/176220647.db2.gz ZGYZDHNLSYVHRG-PSASIEDQSA-N 0 0 223.276 0.636 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCCO[C@H](C)C1 ZINC000371303769 176252633 /nfs/dbraw/zinc/25/26/33/176252633.db2.gz PTOKEMCDIPDOMW-MXWKQRLJSA-N 0 0 242.319 0.984 10 0 BCAERN C[C@@H]1CN(C(=O)Nc2ncnn2C)C[C@@H](C)O1 ZINC000161719363 176252873 /nfs/dbraw/zinc/25/28/73/176252873.db2.gz ZHVFKSXZZDRSLK-HTQZYQBOSA-N 0 0 239.279 0.456 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CSCN2)C[C@@H](C)O1 ZINC000019506811 176258830 /nfs/dbraw/zinc/25/88/30/176258830.db2.gz QBGFQPPDAKXBQY-IWSPIJDZSA-N 0 0 230.333 0.285 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)C[C@@H](C)O1 ZINC000036860944 176260021 /nfs/dbraw/zinc/26/00/21/176260021.db2.gz MJHLXHQZWKTQLN-HTQZYQBOSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccccc2)C[C@@H](C(N)=O)O1 ZINC000157470148 176262041 /nfs/dbraw/zinc/26/20/41/176262041.db2.gz UWSNVJRKUQUWGW-KOLCDFICSA-N 0 0 248.282 0.401 10 0 BCAERN C[C@@H]1CN(CC(=O)N2CCCC2)C[C@@H](C)O1 ZINC000041363420 176283533 /nfs/dbraw/zinc/28/35/33/176283533.db2.gz PXYOJBQDNPAWTE-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1C[NH2+]C[C@@H]1C(=O)NC(C)(C)CCC(=O)[O-] ZINC000104220767 176329088 /nfs/dbraw/zinc/32/90/88/176329088.db2.gz TUDXGRNAQFRWEQ-BDAKNGLRSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@@H]1COCCN1CC(=O)Nc1ccccc1N ZINC000035773681 176336888 /nfs/dbraw/zinc/33/68/88/176336888.db2.gz VMECIVIGZMSFEH-SNVBAGLBSA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H]1C[C@@H](C)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000125593683 176362587 /nfs/dbraw/zinc/36/25/87/176362587.db2.gz ISILUHIGBXWASG-IWSPIJDZSA-N 0 0 210.277 0.379 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687015 176385099 /nfs/dbraw/zinc/38/50/99/176385099.db2.gz WLIMYKUYTUAJAG-ZJUUUORDSA-N 0 0 240.303 0.261 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NCC(N)=O)c2ccccc2N1 ZINC000019430995 176410392 /nfs/dbraw/zinc/41/03/92/176410392.db2.gz HMHJNAAUAWPXFR-SCZZXKLOSA-N 0 0 247.298 0.576 10 0 BCAERN C[C@@]1(C(=O)[O-])CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000062870268 176527276 /nfs/dbraw/zinc/52/72/76/176527276.db2.gz KJJZMYHUSZHQLW-JOYOIKCWSA-N 0 0 240.303 0.452 10 0 BCAERN C[C@H](CO)NS(=O)(=O)c1ccc(F)c(N)c1 ZINC000035599826 176705493 /nfs/dbraw/zinc/70/54/93/176705493.db2.gz YVJKIUXOGKCFGI-ZCFIWIBFSA-N 0 0 248.279 0.067 10 0 BCAERN C[C@H](CO)Nc1nc(Cl)nc(N(C)C)n1 ZINC000061537440 176707660 /nfs/dbraw/zinc/70/76/60/176707660.db2.gz TVHLOCMQGWTTKD-RXMQYKEDSA-N 0 0 231.687 0.384 10 0 BCAERN C[C@@H](Nc1nccc(N(C)C)n1)[C@H](C)CO ZINC000301796255 176711012 /nfs/dbraw/zinc/71/10/12/176711012.db2.gz YRYJDQGLAQWBKF-RKDXNWHRSA-N 0 0 224.308 0.971 10 0 BCAERN C[C@H](Cn1cccn1)Nc1ncc(N)cn1 ZINC000042539227 176731302 /nfs/dbraw/zinc/73/13/02/176731302.db2.gz ZRVRGMFQSXMWGE-MRVPVSSYSA-N 0 0 218.264 0.756 10 0 BCAERN C[C@H]([NH3+])c1ccccc1S(=O)(=O)[O-] ZINC000083591932 176778779 /nfs/dbraw/zinc/77/87/79/176778779.db2.gz GXWJDBPFGWHUJK-LURJTMIESA-N 0 0 201.247 0.953 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)[C@@H]1CO[C@H](C)C1 ZINC000307182305 176809842 /nfs/dbraw/zinc/80/98/42/176809842.db2.gz UFEKFYHSXZXAOZ-XAVMHZPKSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](Nc1ccnc(C(=O)N(C)C)c1)C(N)=O ZINC000035149468 176937544 /nfs/dbraw/zinc/93/75/44/176937544.db2.gz OVHDPODERJCSFL-ZETCQYMHSA-N 0 0 236.275 0.069 10 0 BCAERN C[C@H](O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O ZINC000032296643 176940591 /nfs/dbraw/zinc/94/05/91/176940591.db2.gz CTCKPFXFWVNGLG-DWFSUXBBSA-N 0 0 244.331 0.586 10 0 biogenic,in-vitro BCAERN C[C@H](O)CN(C)c1ncnc(Cl)c1N ZINC000062364415 176974325 /nfs/dbraw/zinc/97/43/25/176974325.db2.gz MKFNWTKSVXWOKB-YFKPBYRVSA-N 0 0 216.672 0.529 10 0 BCAERN CN(Cc1nncn1C)C[C@@H]1CCC[C@H](O)C1 ZINC000383536599 487636849 /nfs/dbraw/zinc/63/68/49/487636849.db2.gz SJKVYKMOIOVSLX-MNOVXSKESA-N 0 0 238.335 0.798 10 0 BCAERN C[C@H](O)CNC(=O)Cc1ccccc1N ZINC000035599108 176984145 /nfs/dbraw/zinc/98/41/45/176984145.db2.gz CKPLPJNKRIEEPN-QMMMGPOBSA-N 0 0 208.261 0.308 10 0 BCAERN C[C@@H](NC(=O)[C@]1(C)CCCO1)[C@H](C)O ZINC000306828978 177004051 /nfs/dbraw/zinc/00/40/51/177004051.db2.gz JBMKUIHQWBADMW-WEDXCCLWSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCCO1)[C@H](C)O ZINC000306742986 177004111 /nfs/dbraw/zinc/00/41/11/177004111.db2.gz GPFQCJAGYWBYRF-HRDYMLBCSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCSC1)[C@H](C)O ZINC000306431600 177004274 /nfs/dbraw/zinc/00/42/74/177004274.db2.gz RLZRBTZJLIRLCU-GJMOJQLCSA-N 0 0 203.307 0.625 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCCCO1 ZINC000306742985 177010876 /nfs/dbraw/zinc/01/08/76/177010876.db2.gz GPFQCJAGYWBYRF-CIUDSAMLSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cscn1 ZINC000306918918 177011523 /nfs/dbraw/zinc/01/15/23/177011523.db2.gz DGRZEYPXCJDLHB-WDSKDSINSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(Cc2ccncc2)no1 ZINC000053129575 177014319 /nfs/dbraw/zinc/01/43/19/177014319.db2.gz WWKMAAWDZWDVMX-XVKPBYJWSA-N 0 0 234.259 0.436 10 0 BCAERN C[C@H](Oc1ccccc1CO)C(=O)NC(N)=O ZINC000020423048 177024833 /nfs/dbraw/zinc/02/48/33/177024833.db2.gz UTHNGTSFRQGCIX-ZETCQYMHSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@H](Sc1ccc(N)cc1)C(=O)NC(N)=O ZINC000037182382 177029229 /nfs/dbraw/zinc/02/92/29/177029229.db2.gz JPQCKDIZYCQMQA-LURJTMIESA-N 0 0 239.300 0.944 10 0 BCAERN C[C@H](c1ccccc1F)n1c(N)cc(=O)[nH]c1=O ZINC000049530974 177042460 /nfs/dbraw/zinc/04/24/60/177042460.db2.gz IGSHEPVJOIJZES-SSDOTTSWSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@H]1CCC=C2N(C)C=C(C(N)=O)C(=O)N21 ZINC000006037473 177069542 /nfs/dbraw/zinc/06/95/42/177069542.db2.gz OVTCEDCBXAYKQZ-ZETCQYMHSA-N 0 0 221.260 0.153 10 0 BCAERN C[C@H]1CCCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000070158063 177090987 /nfs/dbraw/zinc/09/09/87/177090987.db2.gz WDHYLHKYYPKPDZ-VIFPVBQESA-N 0 0 237.303 0.901 10 0 BCAERN C[C@@H]1[C@@H](C)CCCN1C(=O)c1nonc1N ZINC000054432664 177096877 /nfs/dbraw/zinc/09/68/77/177096877.db2.gz IMVHJVQIXHTWRW-NKWVEPMBSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2N)C1 ZINC000020258020 177104185 /nfs/dbraw/zinc/10/41/85/177104185.db2.gz ASRRWJKFYDRPHF-VHSXEESVSA-N 0 0 247.364 0.344 10 0 BCAERN C[C@H]1CCCN1C(=O)Cn1ccc(N)n1 ZINC000050466577 177106526 /nfs/dbraw/zinc/10/65/26/177106526.db2.gz VFCNJPJJCQPVEG-QMMMGPOBSA-N 0 0 208.265 0.476 10 0 BCAERN C[C@H]1CCC[C@@H](C(=O)Nc2ccnn2C)[NH2+]1 ZINC000044593826 177113841 /nfs/dbraw/zinc/11/38/41/177113841.db2.gz QXLOFIALGFPYJA-IUCAKERBSA-N 0 0 222.292 0.889 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1C(=O)C[NH2+]CC(=O)[O-] ZINC000035385526 177115111 /nfs/dbraw/zinc/11/51/11/177115111.db2.gz RPTVEXZZOXMQLF-DTORHVGOSA-N 0 0 228.292 0.450 10 0 BCAERN C[C@H]1CCC[C@@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055164742 177122354 /nfs/dbraw/zinc/12/23/54/177122354.db2.gz HYTJTNKRVXKQCK-NKWVEPMBSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@H]1CCC[C@@](NC(=O)C[NH3+])(C(=O)[O-])C1 ZINC000041036597 177127454 /nfs/dbraw/zinc/12/74/54/177127454.db2.gz WEFHRCBCGQNINQ-XVKPBYJWSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@H]1CCC[C@H](C)N1C(=O)c1nc(N)n[nH]1 ZINC000055164411 177131068 /nfs/dbraw/zinc/13/10/68/177131068.db2.gz WNQZSDIKQRXXOL-BQBZGAKWSA-N 0 0 223.280 0.790 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N(C)CCOCCO ZINC000300938276 177139002 /nfs/dbraw/zinc/13/90/02/177139002.db2.gz CXMBYBYRPHUCTF-WDEREUQCSA-N 0 0 229.320 0.890 10 0 BCAERN C[C@H]1CC[N@H+](CCn2cc(C(=O)[O-])nn2)C1 ZINC000040718673 177161558 /nfs/dbraw/zinc/16/15/58/177161558.db2.gz XLZCECJDKJZJLH-QMMMGPOBSA-N 0 0 224.264 0.318 10 0 BCAERN C[C@H]1CN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C(=O)[O-] ZINC000104218952 177214325 /nfs/dbraw/zinc/21/43/25/177214325.db2.gz CIQRJLXYHGFSBU-WPRPVWTQSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@H]1CN(C(=O)Cc2ccc(N)cn2)CCO1 ZINC000229596940 177218160 /nfs/dbraw/zinc/21/81/60/177218160.db2.gz CNOGXAINKDOXKX-VIFPVBQESA-N 0 0 235.287 0.454 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)c[nH]2)[C@@H](C)CO1 ZINC000036863248 177226074 /nfs/dbraw/zinc/22/60/74/177226074.db2.gz GMGWWSTVIVZSFE-YUMQZZPRSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)c[nH]2)C[C@H](C)O1 ZINC000036860943 177226764 /nfs/dbraw/zinc/22/67/64/177226764.db2.gz MJHLXHQZWKTQLN-YUMQZZPRSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)c1cccnc1N ZINC000050702929 177228881 /nfs/dbraw/zinc/22/88/81/177228881.db2.gz WSYJRCKFYWEULR-BDAKNGLRSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@H]1CN(C(=O)c2ccnc(N)c2)CCO1 ZINC000050697927 177228949 /nfs/dbraw/zinc/22/89/49/177228949.db2.gz RRXXGQQSJXRCLU-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1C[N@H+](CCCC(=O)N(C)C)C[C@@H]1C(=O)[O-] ZINC000104189528 177247568 /nfs/dbraw/zinc/24/75/68/177247568.db2.gz JURJCOUSZYZAFB-UWVGGRQHSA-N 0 0 242.319 0.507 10 0 BCAERN C[C@H]1CN(CCOCCO)C[C@H](C)O1 ZINC000040229340 177252780 /nfs/dbraw/zinc/25/27/80/177252780.db2.gz DBLKAKHIVNBOIT-UWVGGRQHSA-N 0 0 203.282 0.105 10 0 BCAERN C[C@H]1CN(Cc2ccc(C(N)=O)cc2N)CCO1 ZINC000037272197 177262411 /nfs/dbraw/zinc/26/24/11/177262411.db2.gz FONDRRQQEGAORU-VIFPVBQESA-N 0 0 249.314 0.588 10 0 BCAERN C[C@@H](NC1=NC[C@H](C)S1)c1nncn1C ZINC000050420798 177281462 /nfs/dbraw/zinc/28/14/62/177281462.db2.gz SMUNBXPOFJXAND-NKWVEPMBSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@H]1CN=C(NCC(=O)N(C)C)S1 ZINC000035295347 177281996 /nfs/dbraw/zinc/28/19/96/177281996.db2.gz URORBUCUGUCAAG-LURJTMIESA-N 0 0 201.295 0.156 10 0 BCAERN C[C@H]1C[NH2+]C[C@@H]1C(=O)NC(C)(C)CCC(=O)[O-] ZINC000104220771 177285809 /nfs/dbraw/zinc/28/58/09/177285809.db2.gz TUDXGRNAQFRWEQ-IUCAKERBSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@H]1COC[C@H](C)C1S(=O)(=O)N(C)C ZINC000095091011 177299195 /nfs/dbraw/zinc/29/91/95/177299195.db2.gz UJCWMROFSSCRIG-YUMQZZPRSA-N 0 0 221.322 0.549 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)N2CC[NH2+]CC2)C1 ZINC000021958448 177311175 /nfs/dbraw/zinc/31/11/75/177311175.db2.gz YEFDWXDLXKUXMP-PHIMTYICSA-N 0 0 225.336 0.990 10 0 BCAERN C[C@H]1C[C@@H](O)CN(S(=O)(=O)C2CC2)C1 ZINC000307450946 177335729 /nfs/dbraw/zinc/33/57/29/177335729.db2.gz PDCXFJRJVCBWOU-JGVFFNPUSA-N 0 0 219.306 0.181 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Cc1csc(N)n1 ZINC000055273331 177346981 /nfs/dbraw/zinc/34/69/81/177346981.db2.gz QXEJLZJNQWBHJL-FSPLSTOPSA-N 0 0 211.290 0.792 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccnc(N)c1 ZINC000052302714 177349838 /nfs/dbraw/zinc/34/98/38/177349838.db2.gz SLKUULQXTCXVRC-XPUUQOCRSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1C[C@H](C(=O)NCC(N)=O)c2ccccc2N1 ZINC000019430997 177353599 /nfs/dbraw/zinc/35/35/99/177353599.db2.gz HMHJNAAUAWPXFR-WPRPVWTQSA-N 0 0 247.298 0.576 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCc1cnn(C)c1 ZINC000076076648 177384259 /nfs/dbraw/zinc/38/42/59/177384259.db2.gz JACCRCRPQAIOAR-IONNQARKSA-N 0 0 208.265 0.628 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000075516245 177384560 /nfs/dbraw/zinc/38/45/60/177384560.db2.gz YBYCBAIJNOPZEN-IMTBSYHQSA-N 0 0 231.255 0.994 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(C(N)=O)cc1 ZINC000075529597 177384813 /nfs/dbraw/zinc/38/48/13/177384813.db2.gz SGCPJXBXLDQQOK-OIBJUYFYSA-N 0 0 218.256 0.924 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(C(N)=O)cn1 ZINC000171044923 177385036 /nfs/dbraw/zinc/38/50/36/177385036.db2.gz FDIULPQMNKQPAO-IMTBSYHQSA-N 0 0 219.244 0.319 10 0 BCAERN C[C@H]1NCCN(CC(=O)Nc2ccccc2)C1=O ZINC000104133031 177396671 /nfs/dbraw/zinc/39/66/71/177396671.db2.gz ZTDOQCUUUFXZCW-SNVBAGLBSA-N 0 0 247.298 0.445 10 0 BCAERN C[C@H]1NCCN(Cc2ccccc2C(N)=O)C1=O ZINC000104135554 177396694 /nfs/dbraw/zinc/39/66/94/177396694.db2.gz IOPRNBJNSICZSM-SECBINFHSA-N 0 0 247.298 0.106 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1ncnc2n[nH]cc21 ZINC000301857217 177403321 /nfs/dbraw/zinc/40/33/21/177403321.db2.gz BFGIRWNJAJPFKH-SVRRBLITSA-N 0 0 219.248 0.942 10 0 BCAERN C[C@]([NH3+])(COc1ccc(O)cc1)C(=O)[O-] ZINC000256004439 177444930 /nfs/dbraw/zinc/44/49/30/177444930.db2.gz UKKZVSSXBXYGBU-JTQLQIEISA-N 0 0 211.217 0.573 10 0 BCAERN C[C@]12CCCN1C(=O)N(CCn1cncn1)C2=O ZINC000329388102 177482761 /nfs/dbraw/zinc/48/27/61/177482761.db2.gz TWJKCEJFLSKHOP-LLVKDONJSA-N 0 0 249.274 0.095 10 0 BCAERN Cc1[nH]c(=O)[nH]c1C(=O)c1ccccn1 ZINC000027992505 177504587 /nfs/dbraw/zinc/50/45/87/177504587.db2.gz DFEDKUDBHVBNLL-UHFFFAOYSA-N 0 0 203.201 0.637 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)NC1CCCC1 ZINC000036939362 177540824 /nfs/dbraw/zinc/54/08/24/177540824.db2.gz ZIOQHFPDEOQMAO-UHFFFAOYSA-N 0 0 208.265 0.973 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000077207556 177546463 /nfs/dbraw/zinc/54/64/63/177546463.db2.gz OVECKRWYYBCTOY-MWLCHTKSSA-N 0 0 237.303 0.999 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)[C@@H]2CCCO2)C1 ZINC000401556265 225167078 /nfs/dbraw/zinc/16/70/78/225167078.db2.gz VWDATIACDNFLGQ-GUBZILKMSA-N 0 0 213.277 0.395 10 0 BCAERN O=C1NC[C@@H](CN(CC(F)F)C2CC2)O1 ZINC000496843513 226315387 /nfs/dbraw/zinc/31/53/87/226315387.db2.gz BDHPANQBJYCHQL-ZETCQYMHSA-N 0 0 220.219 0.824 10 0 BCAERN C[C@H]1C[C@H](O)CN(c2ncc(F)cn2)C1 ZINC000401752689 226362103 /nfs/dbraw/zinc/36/21/03/226362103.db2.gz QYYNMKYTYFMROS-CBAPKCEASA-N 0 0 211.240 0.823 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401917129 226362877 /nfs/dbraw/zinc/36/28/77/226362877.db2.gz UORZZRYDZQANRB-VPOLOUISSA-N 0 0 227.304 0.641 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401916271 226362923 /nfs/dbraw/zinc/36/29/23/226362923.db2.gz TVYYMIZXESYWIV-GMTAPVOTSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401917130 226363144 /nfs/dbraw/zinc/36/31/44/226363144.db2.gz UORZZRYDZQANRB-ZNSHCXBVSA-N 0 0 227.304 0.641 10 0 BCAERN O[C@H]1CNCc2c(Br)cnn2C1 ZINC000307549565 229215543 /nfs/dbraw/zinc/21/55/43/229215543.db2.gz PVQMKSQTGGFLHN-YFKPBYRVSA-N 0 0 232.081 0.110 10 0 BCAERN CCOC1(C)CN(C[C@H](O)COC(C)C)C1 ZINC000398894695 262771857 /nfs/dbraw/zinc/77/18/57/262771857.db2.gz NRRZVWNPLMFSCU-NSHDSACASA-N 0 0 231.336 0.883 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000233008929 487682221 /nfs/dbraw/zinc/68/22/21/487682221.db2.gz PBGOHPCPPBPPQI-OPRDCNLKSA-N 0 0 242.319 0.602 10 0 BCAERN CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C ZINC000034522441 262777063 /nfs/dbraw/zinc/77/70/63/262777063.db2.gz VJOZKSBEGGZDJE-SFYZADRCSA-N 0 0 244.291 0.103 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1cccnn1 ZINC000528638678 262963646 /nfs/dbraw/zinc/96/36/46/262963646.db2.gz BAMDMGJTLLZKCA-ONGXEEELSA-N 0 0 235.287 0.758 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384508640 487721073 /nfs/dbraw/zinc/72/10/73/487721073.db2.gz ZATHLGQDVCBYAA-IVZWLZJFSA-N 0 0 242.319 0.600 10 0 BCAERN CCC[C@H](NC(=O)[C@@]1(CC)CCC[NH2+]1)C(=O)[O-] ZINC000215345371 487723014 /nfs/dbraw/zinc/72/30/14/487723014.db2.gz YGWWABCLFMNZQL-JOYOIKCWSA-N 0 0 242.319 0.888 10 0 BCAERN C[C@@H]1CCCC[C@@H]1CNC(=O)[C@@H]1COCCN1 ZINC000088372032 487724489 /nfs/dbraw/zinc/72/44/89/487724489.db2.gz ODIHSPHOUUIIDS-UTUOFQBUSA-N 0 0 240.347 0.917 10 0 BCAERN CN(Cc1nc[nH]n1)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250019883 487726718 /nfs/dbraw/zinc/72/67/18/487726718.db2.gz XRJUXBGCGSNLKC-AYMMMOKOSA-N 0 0 220.276 0.809 10 0 BCAERN CCNC(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250263437 487729387 /nfs/dbraw/zinc/72/93/87/487729387.db2.gz DVHKQKUSDSJDHF-AYMMMOKOSA-N 0 0 210.277 0.285 10 0 BCAERN CNC(=O)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250406799 487732266 /nfs/dbraw/zinc/73/22/66/487732266.db2.gz VFVZUOJJMALWQA-AYMMMOKOSA-N 0 0 210.277 0.237 10 0 BCAERN CC(C)N(CC(N)=O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250514190 487734571 /nfs/dbraw/zinc/73/45/71/487734571.db2.gz PUMFHKMBHFIAIC-ILWJIGKKSA-N 0 0 224.304 0.755 10 0 BCAERN Cc1cnc(CNC(=O)[C@@H]2COCCN2)s1 ZINC000226405083 487734864 /nfs/dbraw/zinc/73/48/64/487734864.db2.gz IFIAYOUKMNKGKJ-QMMMGPOBSA-N 0 0 241.316 0.056 10 0 BCAERN CN1C[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCC1=O ZINC000250622210 487736618 /nfs/dbraw/zinc/73/66/18/487736618.db2.gz PLZQYHYOYVFEGS-LMLFDSFASA-N 0 0 236.315 0.770 10 0 BCAERN O=C(NCCOCCO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250674132 487739380 /nfs/dbraw/zinc/73/93/80/487739380.db2.gz WCYRVKOOCGWFGY-ILWJIGKKSA-N 0 0 213.277 0.158 10 0 BCAERN C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000310517470 487742831 /nfs/dbraw/zinc/74/28/31/487742831.db2.gz VTFIBCOMBKMHRX-JLIMGVALSA-N 0 0 240.303 0.435 10 0 BCAERN CN(C)[C@H]1CC[N@@H+]([C@@H](C(=O)[O-])C2CC2)C1 ZINC000226491076 487753818 /nfs/dbraw/zinc/75/38/18/487753818.db2.gz WUZBKWKFSJPMMF-VHSXEESVSA-N 0 0 212.293 0.486 10 0 BCAERN COC(=O)[C@H]1C(=O)CC(C)(C)N(O)C1(C)C ZINC000205414343 487764308 /nfs/dbraw/zinc/76/43/08/487764308.db2.gz OCIVDEYOYRSQIF-MRVPVSSYSA-N 0 0 228.268 0.953 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000666323314 487788345 /nfs/dbraw/zinc/78/83/45/487788345.db2.gz YJJREGMMVHREDL-UTLUCORTSA-N 0 0 231.292 0.332 10 0 BCAERN Cn1c(CN[C@@H]2CCNC2=O)nc2ccccc21 ZINC000676234568 487826111 /nfs/dbraw/zinc/82/61/11/487826111.db2.gz DINJMBFAAGRJSE-SNVBAGLBSA-N 0 0 244.298 0.551 10 0 BCAERN Cc1cccc2c1CCN2C(=O)[C@@H]1COCCN1 ZINC000153949619 487843325 /nfs/dbraw/zinc/84/33/25/487843325.db2.gz WZDQBMZIGQTELT-LBPRGKRZSA-N 0 0 246.310 0.873 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000666622098 487846537 /nfs/dbraw/zinc/84/65/37/487846537.db2.gz VDKPBJHPJGJTAC-BBBLOLIVSA-N 0 0 231.292 0.068 10 0 BCAERN CC1(C)CC(NC(=O)[C@@H]2COCCN2)C1 ZINC000395284073 487849040 /nfs/dbraw/zinc/84/90/40/487849040.db2.gz FMJPGJLTEPBRFY-VIFPVBQESA-N 0 0 212.293 0.280 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@H]1CCCN1C ZINC000386480643 487854252 /nfs/dbraw/zinc/85/42/52/487854252.db2.gz WLCZNWGGRUPOHF-SNVBAGLBSA-N 0 0 230.308 0.114 10 0 BCAERN CC(C)OC[C@H](O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000079487014 487854608 /nfs/dbraw/zinc/85/46/08/487854608.db2.gz YBNZNVWVUDDBHJ-PWSUYJOCSA-N 0 0 245.319 0.711 10 0 BCAERN CCC(C)(C)NC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000666773506 487878218 /nfs/dbraw/zinc/87/82/18/487878218.db2.gz JDJJDCAFNAALAY-SECBINFHSA-N 0 0 241.335 0.953 10 0 BCAERN O=C(C[C@H]1CCCCO1)NCC1CC(O)C1 ZINC000087419877 322963854 /nfs/dbraw/zinc/96/38/54/322963854.db2.gz WXZOJCVTNAMRGI-VQXHTEKXSA-N 0 0 227.304 0.833 10 0 BCAERN CCOC(=O)c1cs/c(=N/N)n1C ZINC000100235385 322972850 /nfs/dbraw/zinc/97/28/50/322972850.db2.gz IKFCLQFZZQSTTA-VQHVLOKHSA-N 0 0 201.251 0.038 10 0 BCAERN COC(=O)[C@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000082647206 643518271 /nfs/dbraw/zinc/51/82/71/643518271.db2.gz MUPZCONUQOETNK-WPRPVWTQSA-N 0 0 213.277 0.849 10 0 BCAERN Cn1ccc(CC(=O)N[C@H]2CCC[C@@H](O)C2)n1 ZINC000679880843 487919539 /nfs/dbraw/zinc/91/95/39/487919539.db2.gz ABJFJIMNBFZZNI-GXSJLCMTSA-N 0 0 237.303 0.382 10 0 BCAERN Cn1ccc(CC(=O)N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000679880852 487919872 /nfs/dbraw/zinc/91/98/72/487919872.db2.gz ABJFJIMNBFZZNI-MWLCHTKSSA-N 0 0 237.303 0.382 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)C1CC1 ZINC000158004186 487933495 /nfs/dbraw/zinc/93/34/95/487933495.db2.gz WVMGOEZUJYRIDE-WPRPVWTQSA-N 0 0 212.293 0.137 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2COCCN2)[C@H](C)C1 ZINC000083873457 487955344 /nfs/dbraw/zinc/95/53/44/487955344.db2.gz JANXZSZQTNYFPW-MXWKQRLJSA-N 0 0 226.320 0.622 10 0 BCAERN O=c1/c(=C\c2ccccc2)sc2n1CCN=2 ZINC000001603707 322810479 /nfs/dbraw/zinc/81/04/79/322810479.db2.gz UHSMCZORRGOZFU-CSKARUKUSA-N 0 0 230.292 0.372 10 0 BCAERN Nc1nccnc1C(=O)N1C[C@@H]2CCC[C@H]21 ZINC000309592657 322964104 /nfs/dbraw/zinc/96/41/04/322964104.db2.gz HJBSBTXZUOIOBY-JGVFFNPUSA-N 0 0 218.260 0.683 10 0 BCAERN CNc1ncc(C(N)=O)cc1OC1CC1 ZINC000095728930 322971899 /nfs/dbraw/zinc/97/18/99/322971899.db2.gz FYLBEZAPWQMTJI-UHFFFAOYSA-N 0 0 207.233 0.763 10 0 BCAERN CCC(CC)(NC(=O)C[C@H](O)C(C)C)C(N)=O ZINC000158415433 322992867 /nfs/dbraw/zinc/99/28/67/322992867.db2.gz XMOVXRVXSPQPLX-VIFPVBQESA-N 0 0 244.335 0.554 10 0 BCAERN CC(C)[N@H+]1C[C@H](NC(=O)N(C)C)[C@@H](C)C1 ZINC000150855787 323000789 /nfs/dbraw/zinc/00/07/89/323000789.db2.gz HHOKRKAOIYMQJV-UWVGGRQHSA-N 0 0 213.325 0.986 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2ccnn2C)O1 ZINC000151344817 323015742 /nfs/dbraw/zinc/01/57/42/323015742.db2.gz NNWFNPMORIBVFA-SFYZADRCSA-N 0 0 209.249 0.926 10 0 BCAERN CCC(=O)N1CC[C@H](C(=O)N[C@@H]2C[C@@H]2C)C1 ZINC000134119693 323021967 /nfs/dbraw/zinc/02/19/67/323021967.db2.gz JAWMSATWVRCSTN-LPEHRKFASA-N 0 0 224.304 0.770 10 0 BCAERN O=C(N[C@@H]1CCSC1)[C@H]1C[C@H](F)C[NH2+]1 ZINC000306525953 323031521 /nfs/dbraw/zinc/03/15/21/323031521.db2.gz SCHNNNSVJUDCFW-XLPZGREQSA-N 0 0 218.297 0.308 10 0 BCAERN O=C(Nc1cncnc1)[C@@H]1CC(F)(F)CN1 ZINC000570448733 323059837 /nfs/dbraw/zinc/05/98/37/323059837.db2.gz AZNRBGOWLIFDFE-ZETCQYMHSA-N 0 0 228.202 0.412 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCS1 ZINC000122489041 323094790 /nfs/dbraw/zinc/09/47/90/323094790.db2.gz CFJFRQQYSKRZSJ-JGVFFNPUSA-N 0 0 228.317 0.086 10 0 BCAERN O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CNC(=O)C1 ZINC000110340551 323116512 /nfs/dbraw/zinc/11/65/12/323116512.db2.gz PWQOHXJXTHLZIF-ZETCQYMHSA-N 0 0 248.238 0.490 10 0 BCAERN O=C(NC1CCCCCC1)[C@H]1CNC(=O)C1 ZINC000110342624 323116591 /nfs/dbraw/zinc/11/65/91/323116591.db2.gz COSUFLUETNDHSY-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN CN(Cc1ccco1)C(=O)[C@H]1CNC(=O)C1 ZINC000110344913 323116790 /nfs/dbraw/zinc/11/67/90/323116790.db2.gz RREJIZKMCNMABW-MRVPVSSYSA-N 0 0 222.244 0.374 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000110350695 323116954 /nfs/dbraw/zinc/11/69/54/323116954.db2.gz GOCXQMDWBRARDB-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(NC[C@@H]1CC=CCC1)[C@@H]1CNC(=O)C1 ZINC000110356465 323117022 /nfs/dbraw/zinc/11/70/22/323117022.db2.gz DDGKKZMNXWBSAL-ZJUUUORDSA-N 0 0 222.288 0.595 10 0 BCAERN Cc1ccc(NC(=O)[C@@H]2CNC(=O)C2)nc1 ZINC000110359568 323117104 /nfs/dbraw/zinc/11/71/04/323117104.db2.gz ISKQLINXYKYYJI-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1csc(CNC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000110359244 323117150 /nfs/dbraw/zinc/11/71/50/323117150.db2.gz ZNLVZDAJYQGFBP-ZETCQYMHSA-N 0 0 239.300 0.204 10 0 BCAERN O=C(NCCOC1CCCC1)[C@@H]1CNC(=O)C1 ZINC000110361096 323117699 /nfs/dbraw/zinc/11/76/99/323117699.db2.gz XMIFWHFHVUSCDF-VIFPVBQESA-N 0 0 240.303 0.198 10 0 BCAERN CCCCOCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110361978 323117733 /nfs/dbraw/zinc/11/77/33/323117733.db2.gz MJMXSZDJZDHICA-SECBINFHSA-N 0 0 228.292 0.055 10 0 BCAERN CN(Cc1cccnc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110367066 323117743 /nfs/dbraw/zinc/11/77/43/323117743.db2.gz LGZLJLFTNWRYHK-JTQLQIEISA-N 0 0 233.271 0.176 10 0 BCAERN CN(Cc1ccc(O)cc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110367581 323117943 /nfs/dbraw/zinc/11/79/43/323117943.db2.gz KDPAUZPHTIOLDP-JTQLQIEISA-N 0 0 248.282 0.487 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)nn1C ZINC000300945716 323153589 /nfs/dbraw/zinc/15/35/89/323153589.db2.gz SUHNPQKUCNDFQB-UHFFFAOYSA-N 0 0 223.276 0.229 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](COC)C1CC1 ZINC000152271005 323158358 /nfs/dbraw/zinc/15/83/58/323158358.db2.gz TWLXJAILRUDVNA-WCBMZHEXSA-N 0 0 215.293 0.810 10 0 BCAERN CC(C)NS(=O)(=O)N1CCC[C@H](O)[C@@H]1C ZINC000395130564 323188427 /nfs/dbraw/zinc/18/84/27/323188427.db2.gz QDEVUKVWSWWAQM-IUCAKERBSA-N 0 0 236.337 0.074 10 0 BCAERN Cc1cc(N2C[C@@H](O)CC[C@@H]2C)n2ncnc2n1 ZINC000399258161 323202257 /nfs/dbraw/zinc/20/22/57/323202257.db2.gz NCVBYDLLGDPUSW-UWVGGRQHSA-N 0 0 247.302 0.782 10 0 BCAERN CCS(=O)(=O)N1CCN(CC(C)(C)C)CC1 ZINC000036125588 323225158 /nfs/dbraw/zinc/22/51/58/323225158.db2.gz NSVANCZMFMGLEV-UHFFFAOYSA-N 0 0 248.392 1.000 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@H](C)C(=O)N(C)C ZINC000043067072 323258843 /nfs/dbraw/zinc/25/88/43/323258843.db2.gz FQWWBBDIVOWBNE-RKDXNWHRSA-N 0 0 229.324 0.807 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H]2CCC[C@H]21 ZINC000228675404 323365922 /nfs/dbraw/zinc/36/59/22/323365922.db2.gz SCMWHYNPFMGTAB-GARJFASQSA-N 0 0 236.315 0.914 10 0 BCAERN CC[C@H](CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000162514297 323623567 /nfs/dbraw/zinc/62/35/67/323623567.db2.gz XBMKIJCLRJDHQH-DJLDLDEBSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](NC(=O)[C@H](C)n1cncn1)C1CC1 ZINC000045202457 323839069 /nfs/dbraw/zinc/83/90/69/323839069.db2.gz OFYCRRYTJDGHAM-YUMQZZPRSA-N 0 0 208.265 0.754 10 0 BCAERN C[C@@H](NC(=O)[C@H](C)n1cncn1)C1CC1 ZINC000045202459 323839243 /nfs/dbraw/zinc/83/92/43/323839243.db2.gz OFYCRRYTJDGHAM-SFYZADRCSA-N 0 0 208.265 0.754 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1ccc(OC)nc1 ZINC000158313613 323945288 /nfs/dbraw/zinc/94/52/88/323945288.db2.gz DPJSOYYQOQLKPS-ZJUUUORDSA-N 0 0 240.259 0.014 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1cccc(OC)n1 ZINC000233696462 323946219 /nfs/dbraw/zinc/94/62/19/323946219.db2.gz VLTGZMWSTQZUCQ-UWVGGRQHSA-N 0 0 240.259 0.014 10 0 BCAERN COc1cc2cnn(C)c(=O)c2cc1O ZINC000536959174 323970992 /nfs/dbraw/zinc/97/09/92/323970992.db2.gz PACBTBUDVKOVQY-UHFFFAOYSA-N 0 0 206.201 0.648 10 0 BCAERN COC[C@](CC(C)C)(ON)C(=O)OC ZINC000536960649 323973917 /nfs/dbraw/zinc/97/39/17/323973917.db2.gz REQWXMCDGXDQCA-VIFPVBQESA-N 0 0 205.254 0.481 10 0 BCAERN CCOC(=O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000121078075 324003218 /nfs/dbraw/zinc/00/32/18/324003218.db2.gz GDVLRTTUEYGFCL-IONNQARKSA-N 0 0 215.249 0.091 10 0 BCAERN CC(C)(C)OC(=O)N1CC(=O)C[C@@H](O)C1 ZINC000306253530 324195974 /nfs/dbraw/zinc/19/59/74/324195974.db2.gz LYVPSBJYVLGYOE-SSDOTTSWSA-N 0 0 215.249 0.557 10 0 BCAERN Cc1cocc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000529276792 324268648 /nfs/dbraw/zinc/26/86/48/324268648.db2.gz UZVLFWYQMHMDTQ-SCZZXKLOSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C(=O)NC1CC(CO)C1 ZINC000529525465 324324748 /nfs/dbraw/zinc/32/47/48/324324748.db2.gz JFZSTZPULDNUQG-XFEXGPKLSA-N 0 0 241.331 0.933 10 0 BCAERN CCOc1nccnc1N1CCO[C@H](CO)C1 ZINC000541899204 324992243 /nfs/dbraw/zinc/99/22/43/324992243.db2.gz WYZLFHXVXVMHMI-VIFPVBQESA-N 0 0 239.275 0.073 10 0 BCAERN COC(=O)N1CCN(CC(C)(C)O)CC1 ZINC000070557921 325015752 /nfs/dbraw/zinc/01/57/52/325015752.db2.gz JZIJYGYUYNDRLI-UHFFFAOYSA-N 0 0 216.281 0.141 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2cnn(C)c2)O1 ZINC000130305303 325037371 /nfs/dbraw/zinc/03/73/71/325037371.db2.gz NAWYALYOOIKQHH-APPZFPTMSA-N 0 0 209.249 0.926 10 0 BCAERN CCOC(=O)CCN(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000130526321 325063143 /nfs/dbraw/zinc/06/31/43/325063143.db2.gz UYJTVDQDCSNMTK-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@]2(C)CO)O1 ZINC000545407556 325220133 /nfs/dbraw/zinc/22/01/33/325220133.db2.gz MGSUUVQKUAJGHP-JFGNBEQYSA-N 0 0 227.304 0.927 10 0 BCAERN COCC[C@@H](CO)NC(=O)C1CC(C)C1 ZINC000545994212 325255350 /nfs/dbraw/zinc/25/53/50/325255350.db2.gz WWHBJNNPIBZVSB-RTBKNWGFSA-N 0 0 215.293 0.546 10 0 BCAERN COCC[C@H](CO)NC(=O)C1CC(C)C1 ZINC000545994213 325255359 /nfs/dbraw/zinc/25/53/59/325255359.db2.gz WWHBJNNPIBZVSB-UDNWOFFPSA-N 0 0 215.293 0.546 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCC(=O)N1CCCCC1 ZINC000076073101 325328742 /nfs/dbraw/zinc/32/87/42/325328742.db2.gz TUDNTYXSEHGLFS-UWVGGRQHSA-N 0 0 239.319 0.707 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)O1 ZINC000245534907 325511750 /nfs/dbraw/zinc/51/17/50/325511750.db2.gz YTPNBXTUDUZQIH-XWLWVQCSSA-N 0 0 227.304 0.974 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)[C@@H](C)OC ZINC000248870352 325625210 /nfs/dbraw/zinc/62/52/10/325625210.db2.gz UUPVIDIEXVJKPM-JQCXWYLXSA-N 0 0 229.276 0.335 10 0 BCAERN Cc1ccc([C@H](C)NS(N)(=O)=O)cc1F ZINC000088564465 325659681 /nfs/dbraw/zinc/65/96/81/325659681.db2.gz IJYSOHOTRBIJQW-ZETCQYMHSA-N 0 0 232.280 0.988 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc2c(c1)OCO2 ZINC000091424291 325686513 /nfs/dbraw/zinc/68/65/13/325686513.db2.gz COMGMYKFYXSVPS-UHFFFAOYSA-N 0 0 249.266 0.916 10 0 BCAERN O=C(Cc1cccc(O)c1)NCC1CC(O)C1 ZINC000091524254 325687200 /nfs/dbraw/zinc/68/72/00/325687200.db2.gz GJKIHOIHXPIUKR-UHFFFAOYSA-N 0 0 235.283 0.822 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)NCC2CC(O)C2)c1 ZINC000091524898 325687372 /nfs/dbraw/zinc/68/73/72/325687372.db2.gz GWYQLAHQGLXEJZ-UHFFFAOYSA-N 0 0 236.271 0.718 10 0 BCAERN CC[N@@H+]1CCC[C@H]1CN(C)C(=O)[C@@H](C)C(=O)[O-] ZINC000122213156 487969479 /nfs/dbraw/zinc/96/94/79/487969479.db2.gz XXPFAUWSDGQCCM-ZJUUUORDSA-N 0 0 242.319 0.650 10 0 BCAERN COC[C@@H](C)C(=O)N1CCN(C)C(=O)C1(C)C ZINC000154112292 326131717 /nfs/dbraw/zinc/13/17/17/326131717.db2.gz IBHLKKSHQVHDKF-SECBINFHSA-N 0 0 242.319 0.348 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000154458569 326145319 /nfs/dbraw/zinc/14/53/19/326145319.db2.gz JYNGJGWJPHYBDZ-DTWKUNHWSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)Nc2cccn(C)c2=O)O1 ZINC000154480672 326145631 /nfs/dbraw/zinc/14/56/31/326145631.db2.gz AFCGJPBUQHKYAR-PSASIEDQSA-N 0 0 236.271 0.891 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2cccn(C)c2=O)O1 ZINC000154480942 326145678 /nfs/dbraw/zinc/14/56/78/326145678.db2.gz AFCGJPBUQHKYAR-WPRPVWTQSA-N 0 0 236.271 0.891 10 0 BCAERN C[C@H]1CN(C(=O)c2cc[nH]c(=O)c2)CCS1 ZINC000155044357 326181908 /nfs/dbraw/zinc/18/19/08/326181908.db2.gz QFYPTZPYCGFBGQ-QMMMGPOBSA-N 0 0 238.312 0.952 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000156411948 326232173 /nfs/dbraw/zinc/23/21/73/326232173.db2.gz BTEATPIEJWWNAS-RCWTZXSCSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@H](CNC(=O)[C@H]1CC1(C)C)N1CCOCC1 ZINC000156983665 326251448 /nfs/dbraw/zinc/25/14/48/326251448.db2.gz HMUYPYLQWDIBLT-GHMZBOCLSA-N 0 0 240.347 0.869 10 0 BCAERN CSC[C@@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000157248802 326264163 /nfs/dbraw/zinc/26/41/63/326264163.db2.gz KYEQOOVOLSGKFH-BDAKNGLRSA-N 0 0 242.344 0.477 10 0 BCAERN CCC[C@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000567894816 326278393 /nfs/dbraw/zinc/27/83/93/326278393.db2.gz WKZJVCLCUGBKGR-VIFPVBQESA-N 0 0 240.307 0.529 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)CCCCO ZINC000134596710 487991406 /nfs/dbraw/zinc/99/14/06/487991406.db2.gz DWOVZXUTLLQGCA-RKDXNWHRSA-N 0 0 201.266 0.443 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)[C@H]1CCCO1 ZINC000677300405 488010817 /nfs/dbraw/zinc/01/08/17/488010817.db2.gz CLYZSHWXCDZEPA-IVZWLZJFSA-N 0 0 213.277 0.585 10 0 BCAERN COc1cc(CN2CCOC[C@@H]2CO)sn1 ZINC000401145167 488015821 /nfs/dbraw/zinc/01/58/21/488015821.db2.gz ZTTCLGHJRYRWHW-QMMMGPOBSA-N 0 0 244.316 0.345 10 0 BCAERN OC[C@H]1COCCN1CCc1cccnc1 ZINC000159288149 488020090 /nfs/dbraw/zinc/02/00/90/488020090.db2.gz OVKBMCOWKHQPNZ-LBPRGKRZSA-N 0 0 222.288 0.317 10 0 BCAERN CCn1ccnc1CN1CCOC[C@@H]1CO ZINC000159301848 488020929 /nfs/dbraw/zinc/02/09/29/488020929.db2.gz OBESXDKYJUCSNX-JTQLQIEISA-N 0 0 225.292 0.096 10 0 BCAERN CCC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774508 488021553 /nfs/dbraw/zinc/02/15/53/488021553.db2.gz CCZQDXPYEAXNSB-SECBINFHSA-N 0 0 200.282 0.185 10 0 BCAERN CCNC(=O)c1nc(N)sc1Cl ZINC000584637045 488022158 /nfs/dbraw/zinc/02/21/58/488022158.db2.gz NERYRYYEUOQEGW-UHFFFAOYSA-N 0 0 205.670 1.128 10 0 BCAERN CO[C@]1(C(=O)N(C)C[C@@H](O)C2CC2)CCOC1 ZINC000682731443 488027443 /nfs/dbraw/zinc/02/74/43/488027443.db2.gz IPZNEFJXTKXDRF-ZYHUDNBSSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1ccc(N)cc1 ZINC000052271613 488036963 /nfs/dbraw/zinc/03/69/63/488036963.db2.gz KCELPYOWILMBMX-XCBNKYQSSA-N 0 0 226.301 0.956 10 0 BCAERN CCN1CCO[C@@H](CNc2ccc(C)nn2)C1 ZINC000166099475 488054928 /nfs/dbraw/zinc/05/49/28/488054928.db2.gz LWYQXPQHWRNJCG-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCC[C@@H](O)C2)c1 ZINC000677518085 488062995 /nfs/dbraw/zinc/06/29/95/488062995.db2.gz QASYKKCUJGABPT-DTWKUNHWSA-N 0 0 223.276 0.453 10 0 BCAERN CC[C@@H](CN1CCOC[C@@H]1CO)OC ZINC000397032588 488075007 /nfs/dbraw/zinc/07/50/07/488075007.db2.gz QNLKQBZMDFSPDB-UWVGGRQHSA-N 0 0 203.282 0.105 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393497935 488118465 /nfs/dbraw/zinc/11/84/65/488118465.db2.gz IQJIFEXQXRDUFR-XGEHTFHBSA-N 0 0 210.277 0.426 10 0 BCAERN CCc1noc(CN2CCC[C@@H](O)[C@@H]2C)n1 ZINC000384970853 488128159 /nfs/dbraw/zinc/12/81/59/488128159.db2.gz IKSQVDOAIJNWKO-DTWKUNHWSA-N 0 0 225.292 0.977 10 0 BCAERN CCCN(C(=O)[C@@H]1C[C@H]1C(=O)[O-])[C@@H]1CC[NH2+]C1 ZINC000310544075 488130398 /nfs/dbraw/zinc/13/03/98/488130398.db2.gz DDKALHAEKGQQTQ-OPRDCNLKSA-N 0 0 240.303 0.308 10 0 BCAERN Cc1cc([C@H](C)N[C@@H]2CCNC2=O)no1 ZINC000380350110 487471573 /nfs/dbraw/zinc/47/15/73/487471573.db2.gz UZBPJIGHYWXOTJ-JGVFFNPUSA-N 0 0 209.249 0.522 10 0 BCAERN O=C(Cn1ccnc1)N[C@H]1CCC[C@H](O)C1 ZINC000673906056 487474471 /nfs/dbraw/zinc/47/44/71/487474471.db2.gz JGVYNDRYIPNVPK-UWVGGRQHSA-N 0 0 223.276 0.303 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCC[C@H](O)C1 ZINC000673906058 487474693 /nfs/dbraw/zinc/47/46/93/487474693.db2.gz JGVYNDRYIPNVPK-ZJUUUORDSA-N 0 0 223.276 0.303 10 0 BCAERN O=C(Cc1cc[nH]n1)N[C@@H]1CCC[C@H](O)C1 ZINC000673908109 487476604 /nfs/dbraw/zinc/47/66/04/487476604.db2.gz WQZMAFCDQVFSBU-SCZZXKLOSA-N 0 0 223.276 0.372 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2CCC[C@H](O)C2)n1 ZINC000673909928 487476712 /nfs/dbraw/zinc/47/67/12/487476712.db2.gz WOBRIGHXZTWLIA-IUCAKERBSA-N 0 0 223.276 0.453 10 0 BCAERN O=C(C[C@@H]1CCOC1)N[C@H]1CCC[C@@H](O)C1 ZINC000673909435 487476810 /nfs/dbraw/zinc/47/68/10/487476810.db2.gz TWXZZSAOIVSNCB-GARJFASQSA-N 0 0 227.304 0.833 10 0 BCAERN CCC[C@H](NC(=O)[C@H](C(C)C)[C@H](C)[NH3+])C(=O)[O-] ZINC000399468672 487485720 /nfs/dbraw/zinc/48/57/20/487485720.db2.gz YAFOIRGYELFKAW-LPEHRKFASA-N 0 0 244.335 0.975 10 0 BCAERN COC[C@H](C)NCc1nnc(C2CC2)n1C ZINC000381348807 487505094 /nfs/dbraw/zinc/50/50/94/487505094.db2.gz ZVBYDBLSMSJMAH-QMMMGPOBSA-N 0 0 224.308 0.817 10 0 BCAERN CCOC(=O)C(F)(F)C1(O)CCOCC1 ZINC000052254371 487526063 /nfs/dbraw/zinc/52/60/63/487526063.db2.gz HKBJQIJEGIPIHT-UHFFFAOYSA-N 0 0 224.203 0.726 10 0 BCAERN CN1CC[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1=O ZINC000300707282 487525284 /nfs/dbraw/zinc/52/52/84/487525284.db2.gz UWJSSDZNQBRICR-JXUBOQSCSA-N 0 0 222.288 0.379 10 0 BCAERN c1nc2c(c(NC[C@H]3C[NH2+]CCO3)n1)CCCC2 ZINC000134271818 487977060 /nfs/dbraw/zinc/97/70/60/487977060.db2.gz MJHGVXPNGMNNLN-SNVBAGLBSA-N 0 0 248.330 0.756 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCC[C@H](O)C2)c1 ZINC000677518087 488063273 /nfs/dbraw/zinc/06/32/73/488063273.db2.gz QASYKKCUJGABPT-IUCAKERBSA-N 0 0 223.276 0.453 10 0 BCAERN CC(C)[C@H](NC(=O)Cc1cccc(N)c1)C(N)=O ZINC000231032222 488180001 /nfs/dbraw/zinc/18/00/01/488180001.db2.gz ZAWATKJDPZJPLL-LBPRGKRZSA-N 0 0 249.314 0.437 10 0 BCAERN Nc1cccnc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000231314732 488196939 /nfs/dbraw/zinc/19/69/39/488196939.db2.gz QYIIWZFIFWIICU-ONGXEEELSA-N 0 0 249.314 0.945 10 0 BCAERN c1cn2c(n1)CN(Cc1cn[nH]c1)CC2 ZINC000678232179 488221847 /nfs/dbraw/zinc/22/18/47/488221847.db2.gz KARROABSLRBCLU-UHFFFAOYSA-N 0 0 203.249 0.622 10 0 BCAERN Cc1n[nH]cc1CN(C)C[C@@H]1CN(C)CCO1 ZINC000678258363 488227475 /nfs/dbraw/zinc/22/74/75/488227475.db2.gz YAPARUZWEGSKFT-LBPRGKRZSA-N 0 0 238.335 0.481 10 0 BCAERN CN(Cc1cn(C)nn1)[C@@H]1CCC[C@@H]1O ZINC000352659917 490099039 /nfs/dbraw/zinc/09/90/39/490099039.db2.gz LPSHRTGNXNZTLH-ZJUUUORDSA-N 0 0 210.281 0.160 10 0 BCAERN CN(Cc1cn(C)nn1)[C@H]1CCC[C@@H]1O ZINC000352659915 490099416 /nfs/dbraw/zinc/09/94/16/490099416.db2.gz LPSHRTGNXNZTLH-UWVGGRQHSA-N 0 0 210.281 0.160 10 0 BCAERN CCN(CC(F)(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000110351935 490105250 /nfs/dbraw/zinc/10/52/50/490105250.db2.gz FQZBYWWXTBTUGG-ZCFIWIBFSA-N 0 0 238.209 0.533 10 0 BCAERN O=C1NC[C@@H](CO[C@H]2CCCCO2)O1 ZINC000034583441 490106377 /nfs/dbraw/zinc/10/63/77/490106377.db2.gz DTUQLFHOLZZAEY-YUMQZZPRSA-N 0 0 201.222 0.638 10 0 BCAERN O=C1NC[C@@H](CO[C@@H]2CCCCO2)O1 ZINC000034583440 490106437 /nfs/dbraw/zinc/10/64/37/490106437.db2.gz DTUQLFHOLZZAEY-JGVFFNPUSA-N 0 0 201.222 0.638 10 0 BCAERN COCOC[C@@H](C)/C=C/[C@](C)(CO)C(=O)OC ZINC000584658709 490179527 /nfs/dbraw/zinc/17/95/27/490179527.db2.gz KWXNXTZGSIPILM-SKNSLPIRSA-N 0 0 246.303 0.971 10 0 BCAERN CC(C)(C)OC(=O)NC1[C@H](O)CCC[C@H]1O ZINC000584645306 490182706 /nfs/dbraw/zinc/18/27/06/490182706.db2.gz AYEZQBOXXZZUJP-HTQZYQBOSA-N 0 0 231.292 0.785 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000130086583 490220638 /nfs/dbraw/zinc/22/06/38/490220638.db2.gz JOWVPUWEZSCFHW-IONNQARKSA-N 0 0 210.277 0.427 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251767413 490262420 /nfs/dbraw/zinc/26/24/20/490262420.db2.gz VTAMTCCALCPPIS-LMLFDSFASA-N 0 0 236.315 0.770 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2ncc(C)cn2)C1 ZINC000344737630 490385029 /nfs/dbraw/zinc/38/50/29/490385029.db2.gz OFQIBPKMRSFVOA-QWRGUYRKSA-N 0 0 237.303 0.367 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)C[C@@H](O)C2CC2)O1 ZINC000305076429 490429371 /nfs/dbraw/zinc/42/93/71/490429371.db2.gz OABQLHDWLPPUCL-IEBDPFPHSA-N 0 0 227.304 0.783 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)NC[C@H](C)O)CC2 ZINC000220581786 490618069 /nfs/dbraw/zinc/61/80/69/490618069.db2.gz BUKUWPKVXXGKSA-CBAPKCEASA-N 0 0 237.303 0.320 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)NC[C@@H](C)O)CC2 ZINC000220581651 490618136 /nfs/dbraw/zinc/61/81/36/490618136.db2.gz BUKUWPKVXXGKSA-APPZFPTMSA-N 0 0 237.303 0.320 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)NC[C@H](C(=O)[O-])C(C)C ZINC000087512953 491089374 /nfs/dbraw/zinc/08/93/74/491089374.db2.gz LIYBJDOHDLGSAF-LPEHRKFASA-N 0 0 244.335 0.833 10 0 BCAERN Cc1nccc(C(=O)NC[C@H](O)C(C)(C)C)n1 ZINC000120354956 491098062 /nfs/dbraw/zinc/09/80/62/491098062.db2.gz BWCOTSNENBAXRR-JTQLQIEISA-N 0 0 237.303 0.922 10 0 BCAERN OC[C@@H]1CN(c2ncnc3c2CCCC3)CCO1 ZINC000130487638 491128189 /nfs/dbraw/zinc/12/81/89/491128189.db2.gz BBATYKLKPNYGFZ-JTQLQIEISA-N 0 0 249.314 0.553 10 0 BCAERN O=C1NCC[C@H]1NCc1cc(F)ccc1F ZINC000309592458 491152774 /nfs/dbraw/zinc/15/27/74/491152774.db2.gz SQWLAJYQJJZYGP-SNVBAGLBSA-N 0 0 226.226 0.943 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000069485933 574415547 /nfs/dbraw/zinc/41/55/47/574415547.db2.gz BCXBIONYYJCSDF-IWSPIJDZSA-N 0 0 230.308 0.585 10 0 endogenous,in-vitro BCAERN CC1(C)CNC2(CNC2)O[C@]12CCCOC2 ZINC000757138297 582517424 /nfs/dbraw/zinc/51/74/24/582517424.db2.gz BFALKBHTKGPOSI-NSHDSACASA-N 0 0 226.320 0.481 10 0 BCAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])OC12CCOCC2 ZINC000757144831 582525944 /nfs/dbraw/zinc/52/59/44/582525944.db2.gz NVZGOXJQSMXHCL-MRVPVSSYSA-N 0 0 229.276 0.592 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)ncc1Cl ZINC000757145225 582526873 /nfs/dbraw/zinc/52/68/73/582526873.db2.gz KSBKESIKFGFCJZ-YFKPBYRVSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(F)ncc1Cl ZINC000757145561 582528396 /nfs/dbraw/zinc/52/83/96/582528396.db2.gz NMEQDOOJGYFTRP-RXMQYKEDSA-N 0 0 230.630 0.333 10 0 BCAERN CC(C)[C@@H]([NH3+])CS(=O)(=O)N1CCCC1 ZINC000757153705 582538100 /nfs/dbraw/zinc/53/81/00/582538100.db2.gz QJUNEHDLEVQVBP-VIFPVBQESA-N 0 0 220.338 0.395 10 0 BCAERN CNc1cncc(N2CC[C@H]2C(N)=O)c1 ZINC000757155948 582540035 /nfs/dbraw/zinc/54/00/35/582540035.db2.gz JHBCSSMLLXHILQ-VIFPVBQESA-N 0 0 206.249 0.187 10 0 BCAERN CCC[C@H](C)NC(=O)N1CC[C@H]1C(N)=O ZINC000757155928 582540060 /nfs/dbraw/zinc/54/00/60/582540060.db2.gz JDBHRZDMQNCCRE-YUMQZZPRSA-N 0 0 213.281 0.444 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@H]2C(F)F ZINC000236274094 582644255 /nfs/dbraw/zinc/64/42/55/582644255.db2.gz MVQDESZVYRURJA-YFKPBYRVSA-N 0 0 216.191 0.604 10 0 BCAERN OCc1nc2n(n1)[C@@H]([C@H]1CCOC1)CCN2 ZINC000236525928 582658813 /nfs/dbraw/zinc/65/88/13/582658813.db2.gz JSWLXKAUNPAJEO-JGVFFNPUSA-N 0 0 224.264 0.164 10 0 BCAERN COc1ccncc1Cn1cc(N)nn1 ZINC000379771855 582683442 /nfs/dbraw/zinc/68/34/42/582683442.db2.gz AQXLYGOHNOHYMA-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN COC[C@H](C)C(=O)Nc1ccc(=O)n(C)n1 ZINC000891645876 582705663 /nfs/dbraw/zinc/70/56/63/582705663.db2.gz HGEBAHPBYNIWJW-ZETCQYMHSA-N 0 0 225.248 0.001 10 0 BCAERN COC(=O)c1cc(N)cn1CCCCO ZINC000043445741 582763131 /nfs/dbraw/zinc/76/31/31/582763131.db2.gz KAKWSSSKVQDXBR-UHFFFAOYSA-N 0 0 212.249 0.629 10 0 BCAERN CCOC(=O)[C@@H]1CC(=O)N(CC)N1CC ZINC000062710152 521092886 /nfs/dbraw/zinc/09/28/86/521092886.db2.gz CNCPSJSZHQUQEF-QMMMGPOBSA-N 0 0 214.265 0.407 10 0 BCAERN Nc1cn(CCn2ccnc2)ccc1=O ZINC000386134053 582824109 /nfs/dbraw/zinc/82/41/09/582824109.db2.gz FRKCLWRPNLETDC-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN COCC[C@](C)(NC(C)=O)C(=O)OC ZINC000095532462 521996555 /nfs/dbraw/zinc/99/65/55/521996555.db2.gz LWCAWYSIRWNBSX-VIFPVBQESA-N 0 0 203.238 0.091 10 0 BCAERN COC(=O)c1ncsc1CN(C)C ZINC000057354278 522395023 /nfs/dbraw/zinc/39/50/23/522395023.db2.gz TXFDZOCHHXQKKU-UHFFFAOYSA-N 0 0 200.263 0.991 10 0 BCAERN COC(=O)[C@H]1CCc2nnc(C(F)(F)F)n21 ZINC000057354418 523967705 /nfs/dbraw/zinc/96/77/05/523967705.db2.gz JJOTURIUHUXHOW-SCSAIBSYSA-N 0 0 235.165 0.957 10 0 BCAERN CC(C)[NH2+][C@@](C)(Cn1cncn1)C(=O)[O-] ZINC000045435947 582878859 /nfs/dbraw/zinc/87/88/59/582878859.db2.gz OMCXVNVIOKUGMW-VIFPVBQESA-N 0 0 212.253 0.119 10 0 BCAERN Cc1nccn1C[C@H]([NH2+]C(C)C)C(=O)[O-] ZINC000045432768 582879060 /nfs/dbraw/zinc/87/90/60/582879060.db2.gz DRNFDBJMOVEJAI-VIFPVBQESA-N 0 0 211.265 0.643 10 0 BCAERN Cc1nccn1CCC[C@@](C)([NH3+])C(=O)[O-] ZINC000045432892 582879104 /nfs/dbraw/zinc/87/91/04/582879104.db2.gz ZPHWBZDIVKWRHP-SNVBAGLBSA-N 0 0 211.265 0.774 10 0 BCAERN CCC[NH2+][C@@](C)(Cn1cccn1)C(=O)[O-] ZINC000045435309 582879172 /nfs/dbraw/zinc/87/91/72/582879172.db2.gz JNVJFWITSMSIJM-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN CCC[NH2+][C@@](C)(Cn1cncn1)C(=O)[O-] ZINC000045435943 582879211 /nfs/dbraw/zinc/87/92/11/582879211.db2.gz UNWGPECYXSYJMH-VIFPVBQESA-N 0 0 212.253 0.121 10 0 BCAERN Cc1cnn(C[C@@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000045436247 582879284 /nfs/dbraw/zinc/87/92/84/582879284.db2.gz VPUPWSBVPXOHBY-SECBINFHSA-N 0 0 209.249 0.397 10 0 BCAERN CC[NH2+][C@@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435847 582879489 /nfs/dbraw/zinc/87/94/89/582879489.db2.gz NMTFZGRIXNZBOC-VIFPVBQESA-N 0 0 212.253 0.121 10 0 BCAERN C[NH2+][C@H](Cn1cc(Br)cn1)C(=O)[O-] ZINC000045437283 582880344 /nfs/dbraw/zinc/88/03/44/582880344.db2.gz QIBZEHMVCHKYTO-ZCFIWIBFSA-N 0 0 248.080 0.318 10 0 BCAERN C[NH2+][C@](C)(CCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436952 582879830 /nfs/dbraw/zinc/87/98/30/582879830.db2.gz NLKBNPHFLKZWTA-SECBINFHSA-N 0 0 231.683 0.989 10 0 BCAERN COc1ccc([C@@](C)(C(N)=O)N(C)C)cc1 ZINC000095532536 525281508 /nfs/dbraw/zinc/28/15/08/525281508.db2.gz HJMXXIYLPWPATQ-LBPRGKRZSA-N 0 0 222.288 0.957 10 0 BCAERN Cc1ccc(S(=O)(=O)NCCCO)cc1N ZINC000011737144 525569408 /nfs/dbraw/zinc/56/94/08/525569408.db2.gz MWISSONTGULVTG-UHFFFAOYSA-N 0 0 244.316 0.238 10 0 BCAERN Cc1cc2[nH]c(=O)n(C[C@H]3CCCO3)c(=O)c2[nH]1 ZINC000229009576 525581029 /nfs/dbraw/zinc/58/10/29/525581029.db2.gz RRFSDHBLRMHNKR-MRVPVSSYSA-N 0 0 249.270 0.505 10 0 BCAERN Cc1cc(-c2cc(C)nc(CO)n2)nn1C ZINC000062701320 526040118 /nfs/dbraw/zinc/04/01/18/526040118.db2.gz FLQATUGVEGMOSU-UHFFFAOYSA-N 0 0 218.260 0.986 10 0 BCAERN CNC(=O)c1ccc(N)c(N2CCOC[C@@H]2C)c1 ZINC000103956583 536430541 /nfs/dbraw/zinc/43/05/41/536430541.db2.gz DQFDSLMUKYINOV-VIFPVBQESA-N 0 0 249.314 0.854 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](CO)[C@H]2C1 ZINC000306988809 526427599 /nfs/dbraw/zinc/42/75/99/526427599.db2.gz RLLYBFARNPFVAB-BBBLOLIVSA-N 0 0 243.303 0.861 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](O)[C@@H]2COC[C@H]21 ZINC000306353209 526428031 /nfs/dbraw/zinc/42/80/31/526428031.db2.gz PFUPMNIOAZUCHN-HLTSFMKQSA-N 0 0 229.276 0.613 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1cccc(F)c1 ZINC000229014483 527056043 /nfs/dbraw/zinc/05/60/43/527056043.db2.gz ZMSRQJYJOJDMHQ-JGVFFNPUSA-N 0 0 234.190 0.407 10 0 BCAERN O=c1[nH]cccc1S(=O)(=O)NC1CCCC1 ZINC000229006798 527446571 /nfs/dbraw/zinc/44/65/71/527446571.db2.gz ZQOFJHPBTZPTRA-UHFFFAOYSA-N 0 0 242.300 0.596 10 0 BCAERN Nc1cc(Cl)nc(CN2CCOCC2)n1 ZINC000072209939 527452677 /nfs/dbraw/zinc/45/26/77/527452677.db2.gz BIJADHORKYWLOQ-UHFFFAOYSA-N 0 0 228.683 0.544 10 0 BCAERN CCNC(=O)N1CCN(C(=O)OC(C)C)CC1 ZINC000496599486 528127041 /nfs/dbraw/zinc/12/70/41/528127041.db2.gz IVSOSNJGVMVUFG-UHFFFAOYSA-N 0 0 243.307 0.879 10 0 BCAERN COC[C@H]1CCN(C(=O)N2CC[C@](C)(O)C2)C1 ZINC000335923883 536538694 /nfs/dbraw/zinc/53/86/94/536538694.db2.gz IJIQKJKGTLGQGP-JQWIXIFHSA-N 0 0 242.319 0.531 10 0 BCAERN CCCOCC(=O)NC[C@@H](O)C(C)(C)C ZINC000305124338 528587101 /nfs/dbraw/zinc/58/71/01/528587101.db2.gz HYDQYYSQRKTYNC-SECBINFHSA-N 0 0 217.309 0.936 10 0 BCAERN CCCOCC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401913046 528587792 /nfs/dbraw/zinc/58/77/92/528587792.db2.gz QZPKJOZZWBGYGK-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](O)CC[C@H]1C ZINC000307272115 528809712 /nfs/dbraw/zinc/80/97/12/528809712.db2.gz NSCAWALBMXLJLH-RKDXNWHRSA-N 0 0 221.322 0.571 10 0 BCAERN CCS[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1F ZINC000307539707 529222263 /nfs/dbraw/zinc/22/22/63/529222263.db2.gz VBNOARYWRIEUHP-HNEXDWKRSA-N 0 0 210.270 0.544 10 0 BCAERN CC(C)(CCCO)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000221771320 535017617 /nfs/dbraw/zinc/01/76/17/535017617.db2.gz TZMGYPRRTZTQNS-VIFPVBQESA-N 0 0 242.319 0.037 10 0 BCAERN CCCNc1ncnc(N2CCOCC2)c1N ZINC000040707619 535206846 /nfs/dbraw/zinc/20/68/46/535206846.db2.gz HXLGQCREIBABGG-UHFFFAOYSA-N 0 0 237.307 0.717 10 0 BCAERN CCNC(=O)[C@@H](NC(N)=O)[C@@H](C)CC ZINC000047655156 535390479 /nfs/dbraw/zinc/39/04/79/535390479.db2.gz BWRHUIHOGXVEDN-BQBZGAKWSA-N 0 0 201.270 0.206 10 0 BCAERN CCOCCCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178720947 535493932 /nfs/dbraw/zinc/49/39/32/535493932.db2.gz WVGBKAMADCFLNK-LLVKDONJSA-N 0 0 244.335 0.690 10 0 BCAERN NC(=O)CCCCn1cccc(N)c1=O ZINC000393780999 582924513 /nfs/dbraw/zinc/92/45/13/582924513.db2.gz SZWQESMVQWGCKP-UHFFFAOYSA-N 0 0 209.249 0.086 10 0 BCAERN CCN(C)C(=O)N1CCC(C)(O)CC1 ZINC000088022837 535728251 /nfs/dbraw/zinc/72/82/51/535728251.db2.gz ANGOLNOJOKVIDX-UHFFFAOYSA-N 0 0 200.282 0.905 10 0 BCAERN CC[C@H](O)CN1CCCC[C@H]1C(=O)OC ZINC000252888308 535984246 /nfs/dbraw/zinc/98/42/46/535984246.db2.gz ADXXLJNLOPXNQK-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cccnc1)C(C)C ZINC000178699986 536381975 /nfs/dbraw/zinc/38/19/75/536381975.db2.gz UBTOFKDFXMGUQG-SNVBAGLBSA-N 0 0 235.287 0.582 10 0 BCAERN COc1ccc(N2C(=O)[C@H](O)[C@@H]2C)cc1 ZINC000215639379 536664808 /nfs/dbraw/zinc/66/48/08/536664808.db2.gz LHBVDQCWHBYIAJ-OIBJUYFYSA-N 0 0 207.229 0.791 10 0 BCAERN CO[C@@H]1CCN(C(=O)N[C@H]2CCO[C@@H]2C)C1 ZINC000343917320 536668229 /nfs/dbraw/zinc/66/82/29/536668229.db2.gz NEMXBWWSNALSAA-BBBLOLIVSA-N 0 0 228.292 0.594 10 0 BCAERN COc1cc(C)nc(NC[C@H](O)C(F)F)n1 ZINC000226572096 536702757 /nfs/dbraw/zinc/70/27/57/536702757.db2.gz BWRMKUAUAJOSNF-LURJTMIESA-N 0 0 233.218 0.832 10 0 BCAERN CCOC(=O)c1noc([C@H]2CCOC2)n1 ZINC000071047707 537886035 /nfs/dbraw/zinc/88/60/35/537886035.db2.gz OIHSVVRPBVUWME-LURJTMIESA-N 0 0 212.205 0.750 10 0 BCAERN C[C@@]1(O)CCC[C@H]1n1cc(S(C)(=O)=O)cn1 ZINC000725252993 538035392 /nfs/dbraw/zinc/03/53/92/538035392.db2.gz ZTSCZGFFONMEDX-NXEZZACHSA-N 0 0 244.316 0.763 10 0 BCAERN CC[C@@](C)(O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252824 538035471 /nfs/dbraw/zinc/03/54/71/538035471.db2.gz YLBVHRJSIPFROU-SECBINFHSA-N 0 0 232.305 0.448 10 0 BCAERN CN(C)c1noc(C[C@H](O)c2ccnn2C)n1 ZINC000725257000 538061011 /nfs/dbraw/zinc/06/10/11/538061011.db2.gz DOPPDVQDUPXJPR-QMMMGPOBSA-N 0 0 237.263 0.145 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ncc(N)s2)c1 ZINC000725250893 538027944 /nfs/dbraw/zinc/02/79/44/538027944.db2.gz AMLQNYWVLAAVEJ-UHFFFAOYSA-N 0 0 244.301 0.315 10 0 BCAERN CCOC(=O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725250663 538028525 /nfs/dbraw/zinc/02/85/25/538028525.db2.gz KWFJIWGSJBNEQR-ZETCQYMHSA-N 0 0 246.288 0.411 10 0 BCAERN Cc1cc(=O)n(CCC[C@@H](C)O)cc1N ZINC000308815957 538034968 /nfs/dbraw/zinc/03/49/68/538034968.db2.gz BAFGWZBUNLRKHH-SECBINFHSA-N 0 0 210.277 0.900 10 0 BCAERN CS(=O)(=O)c1cnn(-c2cccc(N)c2)c1 ZINC000725252806 538035167 /nfs/dbraw/zinc/03/51/67/538035167.db2.gz XWKVDYDTNQBHED-UHFFFAOYSA-N 0 0 237.284 0.858 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C[C@@H]1CCCO1 ZINC000725256948 538061235 /nfs/dbraw/zinc/06/12/35/538061235.db2.gz DORIKTHSPKCBFM-QMMMGPOBSA-N 0 0 248.290 0.440 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CC(F)F ZINC000725256971 538061913 /nfs/dbraw/zinc/06/19/13/538061913.db2.gz DXXXCPALYWMWNS-UHFFFAOYSA-N 0 0 228.206 0.526 10 0 BCAERN Cc1noc(C[C@H](O)c2ccnn2C)n1 ZINC000725257361 538064206 /nfs/dbraw/zinc/06/42/06/538064206.db2.gz ONSKAORPFGVMER-QMMMGPOBSA-N 0 0 208.221 0.388 10 0 BCAERN CCOC(=O)[C@H](C)n1cc(COC(N)=O)nn1 ZINC000725263046 538089055 /nfs/dbraw/zinc/08/90/55/538089055.db2.gz GIKADZYJOIMSGV-LURJTMIESA-N 0 0 242.235 0.412 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@H]2C ZINC000300941905 566271861 /nfs/dbraw/zinc/27/18/61/566271861.db2.gz DRJJBKWMQYCHSI-WEDXCCLWSA-N 0 0 200.234 0.744 10 0 BCAERN Nc1ccn(CCOC[C@@H]2CCCO2)n1 ZINC000070946195 566272882 /nfs/dbraw/zinc/27/28/82/566272882.db2.gz URVVVEWYUQCDTH-VIFPVBQESA-N 0 0 211.265 0.661 10 0 BCAERN Cc1csc(=O)n1CCn1ccc(N)n1 ZINC000070946087 566273172 /nfs/dbraw/zinc/27/31/72/566273172.db2.gz DKQVKXVTUWBGSF-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN NS(=O)(=O)Cc1ccncc1Cl ZINC000084088307 566299928 /nfs/dbraw/zinc/29/99/28/566299928.db2.gz DLPQOBYYSOSLSI-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN Cc1cnc(CC[NH+](C)C)nc1C(=O)[O-] ZINC000300938044 566324180 /nfs/dbraw/zinc/32/41/80/566324180.db2.gz NMAJNMANCSTAML-UHFFFAOYSA-N 0 0 209.249 0.587 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@@H](O)C(C)(C)C ZINC000324316484 566369113 /nfs/dbraw/zinc/36/91/13/566369113.db2.gz GJMWGCPHORVSNG-MRVPVSSYSA-N 0 0 225.292 0.855 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1nccs1 ZINC000669375979 566421995 /nfs/dbraw/zinc/42/19/95/566421995.db2.gz AGXHQLOSKTXKMD-YFKPBYRVSA-N 0 0 206.292 0.753 10 0 BCAERN CNS(=O)(=O)[C@H]1CCc2cccnc21 ZINC000669375969 566422215 /nfs/dbraw/zinc/42/22/15/566422215.db2.gz ACCASFAOSDFRGT-QMMMGPOBSA-N 0 0 212.274 0.618 10 0 BCAERN CSCC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000013538200 571703520 /nfs/dbraw/zinc/70/35/20/571703520.db2.gz MTWJTFBVRDGROD-HTQZYQBOSA-N 0 0 246.332 0.061 10 0 endogenous,in-man BCAERN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000040439756 571762062 /nfs/dbraw/zinc/76/20/62/571762062.db2.gz PNVLWFYAPWAQMU-VGMNWLOBSA-N 0 0 230.308 0.585 10 0 endogenous,in-vitro BCAERN Cc1ncsc1COC(=O)[C@H]1CNC(=O)C1 ZINC000111954388 588776389 /nfs/dbraw/zinc/77/63/89/588776389.db2.gz ZDKREQAALPTELG-SSDOTTSWSA-N 0 0 240.284 0.631 10 0 BCAERN C[C@@H](C(N)=O)n1ncc2ccc(N)cc21 ZINC000011757177 582457223 /nfs/dbraw/zinc/45/72/23/582457223.db2.gz LNGXKDKJLUCSML-LURJTMIESA-N 0 0 204.233 0.665 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)NCC[C@@H]2C ZINC000234586866 582460550 /nfs/dbraw/zinc/46/05/50/582460550.db2.gz LAJOJDMMQALVMQ-LURJTMIESA-N 0 0 244.320 0.705 10 0 BCAERN NC(=S)c1nc2c(s1)CS(=O)(=O)CC2 ZINC000757120528 582495813 /nfs/dbraw/zinc/49/58/13/582495813.db2.gz AXZNNSSQNMXIAV-UHFFFAOYSA-N 0 0 248.354 0.248 10 0 BCAERN Cc1sc(C(N)=S)nc1CCO ZINC000757122528 582497804 /nfs/dbraw/zinc/49/78/04/582497804.db2.gz WQPMHMJPPZDDED-UHFFFAOYSA-N 0 0 202.304 0.621 10 0 BCAERN COCC[C@H](O)c1ncc(C(=O)OC)s1 ZINC000757123398 582498325 /nfs/dbraw/zinc/49/83/25/582498325.db2.gz IUXTYGQEEAWUCN-LURJTMIESA-N 0 0 231.273 1.000 10 0 BCAERN CC[C@H](C)Cn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000757131278 582505731 /nfs/dbraw/zinc/50/57/31/582505731.db2.gz HANCUXAVRGPVSU-WCBMZHEXSA-N 0 0 225.292 0.884 10 0 BCAERN NC(=O)c1cc(Cl)c2nc(N)nn2c1 ZINC000757134357 582511684 /nfs/dbraw/zinc/51/16/84/582511684.db2.gz XIWMLOXQIJVWHQ-UHFFFAOYSA-N 0 0 211.612 0.064 10 0 BCAERN COCCn1nnc(Br)c1C=O ZINC000757136256 582515257 /nfs/dbraw/zinc/51/52/57/582515257.db2.gz DAAJMDWIJWWODL-UHFFFAOYSA-N 0 0 234.053 0.500 10 0 BCAERN NS(=O)(=O)C[C@@H]1COCC2(CCCCC2)O1 ZINC000757137747 582516822 /nfs/dbraw/zinc/51/68/22/582516822.db2.gz MMQDNCFICIVYAB-VIFPVBQESA-N 0 0 249.332 0.393 10 0 BCAERN CC1(C)CNC2(CNC2)O[C@@]12CCCOC2 ZINC000757138296 582517484 /nfs/dbraw/zinc/51/74/84/582517484.db2.gz BFALKBHTKGPOSI-LLVKDONJSA-N 0 0 226.320 0.481 10 0 BCAERN Nc1ccc(=O)n(Cc2ccncc2)c1 ZINC000019405561 582522267 /nfs/dbraw/zinc/52/22/67/582522267.db2.gz MYRGVIJXWMBUSH-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC[C@H](C(F)F)O2 ZINC000757146306 582529553 /nfs/dbraw/zinc/52/95/53/582529553.db2.gz QUVMHESDGHYFMT-SVRRBLITSA-N 0 0 241.259 0.145 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(C=O)cc1 ZINC000757151593 582535489 /nfs/dbraw/zinc/53/54/89/582535489.db2.gz ZWKAGUSZEDOSLK-JTQLQIEISA-N 0 0 204.229 0.563 10 0 BCAERN CC[C@@H]([NH3+])CS(=O)(=O)N(CC)CC ZINC000757151354 582536298 /nfs/dbraw/zinc/53/62/98/582536298.db2.gz GLGSXPRGNIEXPQ-MRVPVSSYSA-N 0 0 208.327 0.395 10 0 BCAERN NC(=O)[C@@H]1CCN1CC[C@@H]1CCCC1=O ZINC000757153903 582539223 /nfs/dbraw/zinc/53/92/23/582539223.db2.gz WDQAZVNMNNHQJL-IUCAKERBSA-N 0 0 210.277 0.305 10 0 BCAERN C[NH2+][C@H](CSCc1occc1C)C(N)=O ZINC000757162800 582545647 /nfs/dbraw/zinc/54/56/47/582545647.db2.gz BFZZZPJAKHSDLX-MRVPVSSYSA-N 0 0 228.317 0.895 10 0 BCAERN CN(C)c1nc(=O)c(-c2cccnc2)c(N)[nH]1 ZINC000757178803 582553661 /nfs/dbraw/zinc/55/36/61/582553661.db2.gz PMNNPOCNEWUTGA-UHFFFAOYSA-N 0 0 231.259 0.892 10 0 BCAERN Cn1nc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c2ccccc21 ZINC000757186658 582555031 /nfs/dbraw/zinc/55/50/31/582555031.db2.gz BARMPRKYKFRVFQ-UWVGGRQHSA-N 0 0 245.282 0.961 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2[nH]cnc2c1 ZINC000757188006 582555210 /nfs/dbraw/zinc/55/52/10/582555210.db2.gz FLFGVQZPXXKQSX-DTWKUNHWSA-N 0 0 231.255 0.951 10 0 BCAERN CC(C)CCn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000141362839 582555219 /nfs/dbraw/zinc/55/52/19/582555219.db2.gz RFYAZASFSWOTAV-JTQLQIEISA-N 0 0 225.292 0.884 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@H]1CCSC1 ZINC000757188527 582555687 /nfs/dbraw/zinc/55/56/87/582555687.db2.gz FYEHFLHZWQSAHZ-XLPZGREQSA-N 0 0 201.291 0.660 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1Cc1ccncc1 ZINC000757191517 582556372 /nfs/dbraw/zinc/55/63/72/582556372.db2.gz KVLQEQYLHLZAMQ-NXEZZACHSA-N 0 0 206.245 0.544 10 0 BCAERN CCc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])n(CC)n1 ZINC000757192052 582556563 /nfs/dbraw/zinc/55/65/63/582556563.db2.gz LTTRJOAHGYFIBS-VHSXEESVSA-N 0 0 237.303 0.853 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cnn2ccccc12 ZINC000757193417 582557246 /nfs/dbraw/zinc/55/72/46/582557246.db2.gz PBLFCDNBYQTIJF-WPRPVWTQSA-N 0 0 231.255 0.722 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cnn2ccccc12 ZINC000757193415 582557256 /nfs/dbraw/zinc/55/72/56/582557256.db2.gz PBLFCDNBYQTIJF-SCZZXKLOSA-N 0 0 231.255 0.722 10 0 BCAERN CCc1nnc(C)cc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193871 582557470 /nfs/dbraw/zinc/55/74/70/582557470.db2.gz UCUSQYZNUUKULL-UWVGGRQHSA-N 0 0 235.287 0.735 10 0 BCAERN NS(=O)(=O)C[C@H]1OCCC12CCC2 ZINC000757207465 582559796 /nfs/dbraw/zinc/55/97/96/582559796.db2.gz DHUIJIXPHLZSDR-SSDOTTSWSA-N 0 0 205.279 0.234 10 0 BCAERN Cc1cncc(S(=O)(=O)CC[NH2+]C2CC2)c1 ZINC000757214374 582561081 /nfs/dbraw/zinc/56/10/81/582561081.db2.gz XGZLJGHEFAHWIA-UHFFFAOYSA-N 0 0 240.328 0.916 10 0 BCAERN Nc1cnn(C[C@@H]2CCCCNC2=O)c1 ZINC000721031469 582634135 /nfs/dbraw/zinc/63/41/35/582634135.db2.gz HOPGUVWNNHDKGO-QMMMGPOBSA-N 0 0 208.265 0.382 10 0 BCAERN Cn1cncc1-c1nc(N)[nH]c(=S)n1 ZINC000236099754 582638734 /nfs/dbraw/zinc/63/87/34/582638734.db2.gz ISDLTYURFQLGGD-UHFFFAOYSA-N 0 0 208.250 0.143 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@H]2C1CC1 ZINC000236253289 582642929 /nfs/dbraw/zinc/64/29/29/582642929.db2.gz VABLNJIGEHIBQB-QMMMGPOBSA-N 0 0 206.249 0.749 10 0 BCAERN NC(=O)c1cc2n(n1)[C@@H](C(F)F)CCN2 ZINC000236251766 582643117 /nfs/dbraw/zinc/64/31/17/582643117.db2.gz QFCVHJLSLCWQHE-RXMQYKEDSA-N 0 0 216.191 0.604 10 0 BCAERN OCc1nc2n(n1)[C@@H](c1nccs1)CCN2 ZINC000236526106 582658709 /nfs/dbraw/zinc/65/87/09/582658709.db2.gz FYIDMCDPPQJJJT-ZCFIWIBFSA-N 0 0 237.288 0.632 10 0 BCAERN OCc1nc2n(n1)[C@@H]([C@H]1CCCO1)CCN2 ZINC000236525917 582658902 /nfs/dbraw/zinc/65/89/02/582658902.db2.gz WSWSPZXUMJTYMN-HTQZYQBOSA-N 0 0 224.264 0.306 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1ccc(N)n1 ZINC000037418781 582675038 /nfs/dbraw/zinc/67/50/38/582675038.db2.gz LDNRJJIOQYGZBW-QMMMGPOBSA-N 0 0 210.281 0.799 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1ccc(N)n1 ZINC000037418823 582675100 /nfs/dbraw/zinc/67/51/00/582675100.db2.gz FXFVAICDTJLEND-SFYZADRCSA-N 0 0 210.281 0.941 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1ccc(N)n1 ZINC000037418777 582675126 /nfs/dbraw/zinc/67/51/26/582675126.db2.gz RHIKQQQEGKRMMT-SSDOTTSWSA-N 0 0 210.281 0.941 10 0 BCAERN CC(C)Oc1cnn(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000379786896 582683313 /nfs/dbraw/zinc/68/33/13/582683313.db2.gz UVKNIGXCSONXJK-MRVPVSSYSA-N 0 0 213.237 0.082 10 0 BCAERN Cc1cnn(CCn2nc(N)cc2C)c1 ZINC000379790598 582683496 /nfs/dbraw/zinc/68/34/96/582683496.db2.gz YYVCFBTYVXXHJF-UHFFFAOYSA-N 0 0 205.265 0.809 10 0 BCAERN COC(=O)[C@H](CC(=O)[C@@H]1CCOC1)C(C)=O ZINC000725248645 582739672 /nfs/dbraw/zinc/73/96/72/582739672.db2.gz ZNHPAJAMZWOWSP-RKDXNWHRSA-N 0 0 228.244 0.360 10 0 BCAERN O=C([O-])c1ccc2cnn(C3C[NH2+]C3)c2n1 ZINC000725259187 582797960 /nfs/dbraw/zinc/79/79/60/582797960.db2.gz LQNKJRMLUAMKPX-UHFFFAOYSA-N 0 0 218.216 0.274 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCCn2cncn2)O1 ZINC000123585479 582850450 /nfs/dbraw/zinc/85/04/50/582850450.db2.gz UKPBWBMSAVJEKG-IUCAKERBSA-N 0 0 225.248 0.389 10 0 BCAERN COCC(=O)[C@H](C)C(=O)[C@H]1CCOC1 ZINC000393674426 582858409 /nfs/dbraw/zinc/85/84/09/582858409.db2.gz RQFQPSOPUPYNNB-YUMQZZPRSA-N 0 0 200.234 0.444 10 0 BCAERN Cc1c(N)ccc(=O)n1Cc1csnn1 ZINC000389658251 582881002 /nfs/dbraw/zinc/88/10/02/582881002.db2.gz ZYXKSCWFUZGODC-UHFFFAOYSA-N 0 0 222.273 0.639 10 0 BCAERN CCCOc1cnn(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000389440173 582881154 /nfs/dbraw/zinc/88/11/54/582881154.db2.gz HIAVEXOIZFSEQP-QMMMGPOBSA-N 0 0 213.237 0.084 10 0 BCAERN COC(=O)c1cc(N)cn1CC(C)(C)O ZINC000702088380 582923407 /nfs/dbraw/zinc/92/34/07/582923407.db2.gz XXPNFPYOHWBYNQ-UHFFFAOYSA-N 0 0 212.249 0.628 10 0 BCAERN COC1CC(Cn2cccc(N)c2=O)C1 ZINC000703852543 582937455 /nfs/dbraw/zinc/93/74/55/582937455.db2.gz QJIXIWGOCQCTCS-UHFFFAOYSA-N 0 0 208.261 0.856 10 0 BCAERN COC(OC)C(=O)C1=C(O)C2(CC2)CC1 ZINC000706591920 582960809 /nfs/dbraw/zinc/96/08/09/582960809.db2.gz OIGSHTUILVAREP-ZETCQYMHSA-N 0 0 212.245 0.934 10 0 BCAERN Cc1nn(C[C@H](C)CS(C)(=O)=O)cc1N ZINC000707306699 582961632 /nfs/dbraw/zinc/96/16/32/582961632.db2.gz CMWNJNFIQZBQMT-ZETCQYMHSA-N 0 0 231.321 0.454 10 0 BCAERN Cc1cc(N)nn1C[C@H](C)CS(C)(=O)=O ZINC000707315546 582961930 /nfs/dbraw/zinc/96/19/30/582961930.db2.gz WECRBWSVVQIHQZ-ZETCQYMHSA-N 0 0 231.321 0.454 10 0 BCAERN Cc1cn(Cc2cnn(C)c2C)nc1N ZINC000708346134 582975616 /nfs/dbraw/zinc/97/56/16/582975616.db2.gz JLOXVISILVGSLH-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN Cc1nnc(C[C@H](O)c2cn[nH]c2)n1C ZINC000708387584 582976664 /nfs/dbraw/zinc/97/66/64/582976664.db2.gz RDYZVDSNMWGLBA-QMMMGPOBSA-N 0 0 207.237 0.123 10 0 BCAERN COC[C@H](C)C(=O)Nc1cnc2nccn2c1 ZINC000893084342 583047128 /nfs/dbraw/zinc/04/71/28/583047128.db2.gz IKAHIYCIKFLYFF-QMMMGPOBSA-N 0 0 234.259 0.950 10 0 BCAERN Cn1cc([C@@H]2NCCc3nc[nH]c32)cn1 ZINC000396660701 583088019 /nfs/dbraw/zinc/08/80/19/583088019.db2.gz ACZNUVSVNZVUOT-VIFPVBQESA-N 0 0 203.249 0.378 10 0 BCAERN C[NH2+][C@@H](Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127394144 583408942 /nfs/dbraw/zinc/40/89/42/583408942.db2.gz JQRADGNHQJRTPH-VIFPVBQESA-N 0 0 223.276 0.435 10 0 BCAERN CC1(C)OC[C@@H](CNC(=O)n2ccnc2)O1 ZINC000141662718 583599960 /nfs/dbraw/zinc/59/99/60/583599960.db2.gz VTTWIXYSKSTPEY-MRVPVSSYSA-N 0 0 225.248 0.592 10 0 BCAERN CCCc1c(N)[nH]c(N2CCOCC2)nc1=O ZINC000104160029 584125756 /nfs/dbraw/zinc/12/57/56/584125756.db2.gz JBTVBJWHEBDILF-UHFFFAOYSA-N 0 0 238.291 0.141 10 0 BCAERN CCOCC(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898868779 584162242 /nfs/dbraw/zinc/16/22/42/584162242.db2.gz WPSRUEUYNJGCLI-ZCFIWIBFSA-N 0 0 213.237 0.329 10 0 BCAERN C/C=C\[C@H](O)C(=O)N[C@H]1CCc2nccn2C1 ZINC000900405765 584303398 /nfs/dbraw/zinc/30/33/98/584303398.db2.gz ATOYBQCRHJNVSB-ADLDAWLNSA-N 0 0 235.287 0.251 10 0 BCAERN C/C=C\[C@@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666976 584337701 /nfs/dbraw/zinc/33/77/01/584337701.db2.gz XWRHNRQOZSYSPH-PKRMOACSSA-N 0 0 221.260 0.162 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CC[C@@H](CCO)C1 ZINC000901144912 584390542 /nfs/dbraw/zinc/39/05/42/584390542.db2.gz WBFFMAAPVUOYMR-AQHVTNBVSA-N 0 0 213.277 0.154 10 0 BCAERN CCC/C=C\[C@H](O)C(=O)N[C@@H]1CCO[C@H]1C ZINC000901263570 584417332 /nfs/dbraw/zinc/41/73/32/584417332.db2.gz ISWSOPOYPIBDPP-ISSGJFGHSA-N 0 0 227.304 0.997 10 0 BCAERN CCC/C=C/[C@H](O)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000901263572 584417485 /nfs/dbraw/zinc/41/74/85/584417485.db2.gz ISWSOPOYPIBDPP-WGQKYUNUSA-N 0 0 227.304 0.997 10 0 BCAERN O=C(C1CCOCC1)[C@@H]1CCCOC1=O ZINC000200817184 585014634 /nfs/dbraw/zinc/01/46/34/585014634.db2.gz TWFKTBIFMQZWRL-VIFPVBQESA-N 0 0 212.245 0.935 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnco1 ZINC000260986946 585024363 /nfs/dbraw/zinc/02/43/63/585024363.db2.gz RPCBZNSDNLZGFY-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cnsc1 ZINC000261015725 585024505 /nfs/dbraw/zinc/02/45/05/585024505.db2.gz YTXNNTWEFSOCSH-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1c[nH]cn1 ZINC000261013972 585024536 /nfs/dbraw/zinc/02/45/36/585024536.db2.gz YJYNDAZQTHJBCD-UHFFFAOYSA-N 0 0 207.193 0.372 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@@H]1CCOC1 ZINC000103552140 585335927 /nfs/dbraw/zinc/33/59/27/585335927.db2.gz NYOJQENMNKOUNF-RKDXNWHRSA-N 0 0 202.250 0.849 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C=C(C)C)C1 ZINC000300745266 585522492 /nfs/dbraw/zinc/52/24/92/585522492.db2.gz OULUPXYUINOQGN-LLVKDONJSA-N 0 0 226.320 0.790 10 0 BCAERN O=C(OCC(F)(F)F)[C@H]1CNC(=O)C1 ZINC000103641662 586243380 /nfs/dbraw/zinc/24/33/80/586243380.db2.gz CAFFDAOLNSLTER-SCSAIBSYSA-N 0 0 211.139 0.228 10 0 BCAERN C[C@H]([C@H](C)O)n1nnc2c1nc[nH]c2=S ZINC000757568154 586336158 /nfs/dbraw/zinc/33/61/58/586336158.db2.gz KSDOIFRLCTZLMI-UHNVWZDZSA-N 0 0 225.277 0.452 10 0 BCAERN C[C@H](O)[C@H](C)n1nnc2c1nc[nH]c2=S ZINC000757568161 586336254 /nfs/dbraw/zinc/33/62/54/586336254.db2.gz KSDOIFRLCTZLMI-WHFBIAKZSA-N 0 0 225.277 0.452 10 0 BCAERN C[C@@H](O)CCCn1nnc2c1nc[nH]c2=S ZINC000757569646 586368374 /nfs/dbraw/zinc/36/83/74/586368374.db2.gz VCKGPMOTDGCFFU-ZCFIWIBFSA-N 0 0 239.304 0.671 10 0 BCAERN S=c1[nH]cnc2c1nnn2C[C@H]1CCCO1 ZINC000757569697 586380505 /nfs/dbraw/zinc/38/05/05/586380505.db2.gz WFHJYSOWEIBRSG-ZCFIWIBFSA-N 0 0 237.288 0.689 10 0 BCAERN O[C@H](CNC(=S)NCCF)C1CC1 ZINC000757129025 586426501 /nfs/dbraw/zinc/42/65/01/586426501.db2.gz HVWXBNRIPPGYHQ-SSDOTTSWSA-N 0 0 206.286 0.191 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cnn(CCOCCO)c1 ZINC000757136733 586426834 /nfs/dbraw/zinc/42/68/34/586426834.db2.gz POFVMBQJCGOYBW-VHSXEESVSA-N 0 0 243.307 0.073 10 0 BCAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])O[C@]12CCCOC2 ZINC000757139226 586427353 /nfs/dbraw/zinc/42/73/53/586427353.db2.gz GHIKBCBNYRCZJH-KCJUWKMLSA-N 0 0 229.276 0.592 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)ccc1N ZINC000757145406 586428119 /nfs/dbraw/zinc/42/81/19/586428119.db2.gz LDTYPGHHFHSJEY-LURJTMIESA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cccc(N)c1 ZINC000757146437 586429032 /nfs/dbraw/zinc/42/90/32/586429032.db2.gz QQNKVNLAQHOSJC-SNVBAGLBSA-N 0 0 205.261 0.328 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cccnc1Cl ZINC000757156555 586430588 /nfs/dbraw/zinc/43/05/88/586430588.db2.gz LIBSEMHBSNSJGC-QMMMGPOBSA-N 0 0 225.679 0.795 10 0 BCAERN Nc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000757183076 586433389 /nfs/dbraw/zinc/43/33/89/586433389.db2.gz DLRPZSNDRAGYMU-UWVGGRQHSA-N 0 0 206.245 0.656 10 0 BCAERN CC(C)C[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180274 586433517 /nfs/dbraw/zinc/43/35/17/586433517.db2.gz ZHDCBKOUEDVWFN-UHFFFAOYSA-N 0 0 211.265 0.864 10 0 BCAERN Cc1ncsc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757185771 586433899 /nfs/dbraw/zinc/43/38/99/586433899.db2.gz AGQLBUKYQINDFV-BQBZGAKWSA-N 0 0 212.274 0.839 10 0 BCAERN COc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])on1 ZINC000757186500 586434635 /nfs/dbraw/zinc/43/46/35/586434635.db2.gz AGCZEUCUNUWZCY-RITPCOANSA-N 0 0 212.205 0.071 10 0 BCAERN Cn1nc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c2ccccc21 ZINC000757186653 586434734 /nfs/dbraw/zinc/43/47/34/586434734.db2.gz BARMPRKYKFRVFQ-NXEZZACHSA-N 0 0 245.282 0.961 10 0 BCAERN Cc1n[nH]c([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1C ZINC000757186810 586434757 /nfs/dbraw/zinc/43/47/57/586434757.db2.gz CDNLEYGZUJLSGM-HTQZYQBOSA-N 0 0 209.249 0.414 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ncccc1F ZINC000757188612 586435137 /nfs/dbraw/zinc/43/51/37/586435137.db2.gz KJKMMKQDBPIEIU-NKWVEPMBSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](NC(=O)c2ccccc2)C1 ZINC000757191916 586436091 /nfs/dbraw/zinc/43/60/91/586436091.db2.gz GHEQJPZSQFECGM-QWRGUYRKSA-N 0 0 248.282 0.479 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1C(F)(F)C(F)F ZINC000757192579 586436128 /nfs/dbraw/zinc/43/61/28/586436128.db2.gz MPPUIMMTNZVVOY-IUYQGCFVSA-N 0 0 215.146 0.807 10 0 BCAERN COCc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])no1 ZINC000757191336 586436139 /nfs/dbraw/zinc/43/61/39/586436139.db2.gz KGIVZGIEWURVSO-JGVFFNPUSA-N 0 0 226.232 0.209 10 0 BCAERN CC1(C)C[C@@]2(CCO[C@@H]2CS(N)(=O)=O)CO1 ZINC000757209313 586438369 /nfs/dbraw/zinc/43/83/69/586438369.db2.gz IPMFKUMBNPUYOB-SCZZXKLOSA-N 0 0 249.332 0.249 10 0 BCAERN CCC1(CC)CCO[C@H]1CS(N)(=O)=O ZINC000757210912 586438785 /nfs/dbraw/zinc/43/87/85/586438785.db2.gz LRFPNHDCOXZEQE-QMMMGPOBSA-N 0 0 221.322 0.870 10 0 BCAERN O=C([O-])[C@H]1CCC[NH2+][C@H]1c1cncnc1 ZINC000757216618 586441072 /nfs/dbraw/zinc/44/10/72/586441072.db2.gz QJKYOQWFPIKLQS-IUCAKERBSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](c2cncnc2)[NH2+]C1 ZINC000757217717 586441506 /nfs/dbraw/zinc/44/15/06/586441506.db2.gz SCROHSFPVSYUTP-VXNVDRBHSA-N 0 0 207.233 0.602 10 0 BCAERN NS(=O)(=O)C[C@H]1OC(=O)CC12CCCC2 ZINC000757217955 586441659 /nfs/dbraw/zinc/44/16/59/586441659.db2.gz LMNYUAAPIFDWLL-SSDOTTSWSA-N 0 0 233.289 0.151 10 0 BCAERN CN(C)c1nc(CCCO)nc2[nH]ccc21 ZINC000757564171 586460982 /nfs/dbraw/zinc/46/09/82/586460982.db2.gz BJVBQYGSXLBHFO-UHFFFAOYSA-N 0 0 220.276 0.949 10 0 BCAERN C[C@H](CO)n1nnc2c1nc[nH]c2=S ZINC000757568972 586462219 /nfs/dbraw/zinc/46/22/19/586462219.db2.gz RGFCGHSQJJHJQS-SCSAIBSYSA-N 0 0 211.250 0.063 10 0 BCAERN C[C@H](O)CCn1nnc2c1nc[nH]c2=S ZINC000757570321 586462429 /nfs/dbraw/zinc/46/24/29/586462429.db2.gz YYXDGDALUPSYMF-YFKPBYRVSA-N 0 0 225.277 0.281 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCCS2(=O)=O)O1 ZINC000121492583 587942995 /nfs/dbraw/zinc/94/29/95/587942995.db2.gz QKXCTZFXGZQGSB-JGVFFNPUSA-N 0 0 233.289 0.116 10 0 BCAERN O=C1OCC[C@H]1N1CCC[C@H](n2cncn2)C1 ZINC000105898547 588229637 /nfs/dbraw/zinc/22/96/37/588229637.db2.gz RHYWHRZJRMQYJV-VHSXEESVSA-N 0 0 236.275 0.231 10 0 BCAERN CCCOCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000107415158 588362981 /nfs/dbraw/zinc/36/29/81/588362981.db2.gz RFEZFNSLDASKSU-QMMMGPOBSA-N 0 0 215.249 0.092 10 0 BCAERN Cn1cc([C@H]2CC[C@@H](C(=O)[O-])C[NH2+]2)cn1 ZINC000107469129 588366698 /nfs/dbraw/zinc/36/66/98/588366698.db2.gz FGJUNKVTXNZFTM-VXNVDRBHSA-N 0 0 209.249 0.545 10 0 BCAERN NS(=O)(=O)c1ccc(-c2nnco2)cc1 ZINC000006526888 588414189 /nfs/dbraw/zinc/41/41/89/588414189.db2.gz BORGNPXAAKBYSM-UHFFFAOYSA-N 0 0 225.229 0.384 10 0 BCAERN COC(=O)N[C@@H](C(=O)N(C)C1CC1)C(C)C ZINC000108262152 588452580 /nfs/dbraw/zinc/45/25/80/588452580.db2.gz GJYIDUZKSGVNNY-SECBINFHSA-N 0 0 228.292 0.988 10 0 BCAERN CCC1(COC(=O)[C@H]2C[C@@H]2C(=O)OC)COC1 ZINC000118987138 589226246 /nfs/dbraw/zinc/22/62/46/589226246.db2.gz XCJMOPJCXIABTB-IUCAKERBSA-N 0 0 242.271 0.765 10 0 BCAERN CC[C@](C)(O)CN(C)CCS(C)(=O)=O ZINC000119426927 589283219 /nfs/dbraw/zinc/28/32/19/589283219.db2.gz KVDVHSNHYVXAHG-VIFPVBQESA-N 0 0 223.338 0.124 10 0 BCAERN COC(=O)COC(=O)[C@@H]1CC[C@H](C)O1 ZINC000122600606 589609113 /nfs/dbraw/zinc/60/91/13/589609113.db2.gz WCHXATSDADPTLS-BQBZGAKWSA-N 0 0 202.206 0.270 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCCn2cccn2)O1 ZINC000122975610 589647006 /nfs/dbraw/zinc/64/70/06/589647006.db2.gz OTLBKXAFWYETPE-ZJUUUORDSA-N 0 0 224.260 0.994 10 0 BCAERN C[C@@H](O)CNS(=O)(=O)/C=C\c1ccccc1 ZINC000208815301 589747540 /nfs/dbraw/zinc/74/75/40/589747540.db2.gz KBUMKLLPKUFYBZ-GQYWMQPJSA-N 0 0 241.312 0.958 10 0 BCAERN CCN1C[C@H](COC(=O)[C@@H](C)COC)CC1=O ZINC000123663602 589764779 /nfs/dbraw/zinc/76/47/79/589764779.db2.gz PKOCQZYGTAJJOO-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN Cc1nc(COC(=O)[C@H]2CC[C@@H](C)O2)no1 ZINC000124130480 589949345 /nfs/dbraw/zinc/94/93/45/589949345.db2.gz FWCZLAMUVLMAJM-HTRCEHHLSA-N 0 0 226.232 0.989 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC2=NCCS2)O1 ZINC000124431129 589990940 /nfs/dbraw/zinc/99/09/40/589990940.db2.gz APGLJKIDLGJXBV-RQJHMYQMSA-N 0 0 214.290 0.773 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCC(=O)N2CCCC2)O1 ZINC000124508641 590035544 /nfs/dbraw/zinc/03/55/44/590035544.db2.gz XTRLXGJJGDMGDE-VHSXEESVSA-N 0 0 241.287 0.720 10 0 BCAERN CNS(=O)(=O)c1ccc(F)cc1N ZINC000019992907 590064860 /nfs/dbraw/zinc/06/48/60/590064860.db2.gz QDBAFJFLYUTBIS-UHFFFAOYSA-N 0 0 204.226 0.316 10 0 BCAERN O=C1NC[C@@H](C[N@H+]2CCCCC[C@H]2CO)O1 ZINC000124846738 590094995 /nfs/dbraw/zinc/09/49/95/590094995.db2.gz FIKRLRKPCGIQSL-UWVGGRQHSA-N 0 0 228.292 0.332 10 0 BCAERN COC(=O)N[C@@H](C(=O)N(C)C[C@H](C)O)C(C)C ZINC000126868619 590477591 /nfs/dbraw/zinc/47/75/91/590477591.db2.gz FNCHRAOHZMPJGH-DTWKUNHWSA-N 0 0 246.307 0.206 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)OC(C)C ZINC000127133536 590573728 /nfs/dbraw/zinc/57/37/28/590573728.db2.gz FPVVCYKHBXCLDZ-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN C[C@@]([NH3+])(Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127393243 590636584 /nfs/dbraw/zinc/63/65/84/590636584.db2.gz RMKADEAKIGXMPC-LLVKDONJSA-N 0 0 223.276 0.564 10 0 BCAERN [NH3+][C@H](CCn1cnc2c1CCCC2)C(=O)[O-] ZINC000127395852 590638389 /nfs/dbraw/zinc/63/83/89/590638389.db2.gz LUNDGYXTTNESKI-MRVPVSSYSA-N 0 0 223.276 0.564 10 0 BCAERN CC(C)OC(=O)N1CCn2cnnc2C1 ZINC000127468677 590678495 /nfs/dbraw/zinc/67/84/95/590678495.db2.gz RGNXCWMUWHQYHJ-UHFFFAOYSA-N 0 0 210.237 0.639 10 0 BCAERN CC(C)OC(=O)N[C@H]1CCC(=O)N(C)C1 ZINC000127470294 590678788 /nfs/dbraw/zinc/67/87/88/590678788.db2.gz RXMHVNQPKLHZDS-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN CC(C)OC(=O)NCCC[S@](C)=O ZINC000127816846 590790226 /nfs/dbraw/zinc/79/02/26/590790226.db2.gz JUICKVUAAKOBBH-CYBMUJFWSA-N 0 0 207.295 0.890 10 0 BCAERN Cn1nncc1[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1 ZINC000128811243 591163811 /nfs/dbraw/zinc/16/38/11/591163811.db2.gz KWTFNBWDHDTIDU-RNFRBKRXSA-N 0 0 210.237 0.083 10 0 BCAERN CCCNC(=O)Cn1ccc([C@@H](C)O)n1 ZINC000128902143 591176554 /nfs/dbraw/zinc/17/65/54/591176554.db2.gz HBBHVULGNNMWTC-MRVPVSSYSA-N 0 0 211.265 0.463 10 0 BCAERN CC[C@H](C)[C@H](N)c1nc(N2CCOCC2)no1 ZINC000129818199 591410943 /nfs/dbraw/zinc/41/09/43/591410943.db2.gz OFWGHMMRGIPYFL-IUCAKERBSA-N 0 0 240.307 0.952 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)n1ccnc1 ZINC000130015482 591429502 /nfs/dbraw/zinc/42/95/02/591429502.db2.gz TXHMBLXWGVSEHP-SECBINFHSA-N 0 0 209.249 0.962 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)n1ccnc1 ZINC000130041326 591431870 /nfs/dbraw/zinc/43/18/70/591431870.db2.gz QAXPTUYWZIEKFR-RKDXNWHRSA-N 0 0 209.249 0.602 10 0 BCAERN C[C@H](O)c1ccc(N2CCO[C@H](CO)C2)nc1 ZINC000213300365 591460657 /nfs/dbraw/zinc/46/06/57/591460657.db2.gz VOGSAFQLFBKMFR-ONGXEEELSA-N 0 0 238.287 0.332 10 0 BCAERN COC(=O)/C(C)=C\CN1CCn2ccnc2C1 ZINC000214549388 591609750 /nfs/dbraw/zinc/60/97/50/591609750.db2.gz GHMVMQTXXIXJCS-KMKOMSMNSA-N 0 0 235.287 0.818 10 0 BCAERN CCN1CCO[C@H](CNc2nccc(C)n2)C1 ZINC000134825997 591953273 /nfs/dbraw/zinc/95/32/73/591953273.db2.gz IVLQHBZPPVJFBC-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN COC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@H]1C ZINC000135396280 592011082 /nfs/dbraw/zinc/01/10/82/592011082.db2.gz SWYRZJRJQGCHRF-APPZFPTMSA-N 0 0 239.250 0.861 10 0 BCAERN CO[C@H]1C[C@@H](C(=O)Nc2cncnc2)N(C)C1 ZINC000886052288 592140856 /nfs/dbraw/zinc/14/08/56/592140856.db2.gz WHCBTVZNSYOFGS-UWVGGRQHSA-N 0 0 236.275 0.134 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C(F)=C(C)C)C1 ZINC000886065687 592142220 /nfs/dbraw/zinc/14/22/20/592142220.db2.gz PRLLBONYFCISCE-IUCAKERBSA-N 0 0 231.267 0.858 10 0 BCAERN Cn1cc(/C=C\C(=O)NC[C@@H]2CCC[C@@H]2O)cn1 ZINC000220389723 592309724 /nfs/dbraw/zinc/30/97/24/592309724.db2.gz NDJSSUFPXZVZRS-YGABWQLJSA-N 0 0 249.314 0.711 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H](O)C1CC1 ZINC000300390200 592510361 /nfs/dbraw/zinc/51/03/61/592510361.db2.gz WIMVOFFDWVWSIC-DCAQKATOSA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)c1nc[nH]n1 ZINC000300709094 592517013 /nfs/dbraw/zinc/51/70/13/592517013.db2.gz UHNQWNRUZIAMRT-VGMNWLOBSA-N 0 0 238.291 0.797 10 0 BCAERN CN[C@H](C(=O)N[C@@H](C)C1CC1)c1cnn(C)c1 ZINC000262245614 636176248 /nfs/dbraw/zinc/17/62/48/636176248.db2.gz RZWBGDVJMMLKIA-KWQFWETISA-N 0 0 236.319 0.595 10 0 BCAERN Cc1c[nH]nc1CN1CCN(C(=O)C2CC2)C1 ZINC000333769186 634435812 /nfs/dbraw/zinc/43/58/12/634435812.db2.gz FBTCRBJDYOHVKV-UHFFFAOYSA-N 0 0 234.303 0.730 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nnc(C)[nH]2)C[C@@H]1C ZINC000310116237 634587543 /nfs/dbraw/zinc/58/75/43/634587543.db2.gz HCMITQJLVBKYSW-CBAPKCEASA-N 0 0 238.291 0.354 10 0 BCAERN O=C(NC[C@]1(O)CCOC1)N1CCCCC1 ZINC000229621012 635475273 /nfs/dbraw/zinc/47/52/73/635475273.db2.gz VMUJVKOSLWQCOH-LLVKDONJSA-N 0 0 228.292 0.333 10 0 BCAERN C[C@H](CCO)NC(=O)N1CCCCC1 ZINC000096811888 635539276 /nfs/dbraw/zinc/53/92/76/635539276.db2.gz ZKZZLOARXBEIJQ-SECBINFHSA-N 0 0 200.282 0.953 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC1CC(O)C1 ZINC000233938586 635546168 /nfs/dbraw/zinc/54/61/68/635546168.db2.gz ZMCYBXJNRAJMHJ-TVUZUIDESA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(CC)CC(=O)OC ZINC000234120723 635549352 /nfs/dbraw/zinc/54/93/52/635549352.db2.gz OODMLNKGPADJTN-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN COC(OC)[C@H](C)C(=O)[C@H]1CCOC1 ZINC000379516841 631216228 /nfs/dbraw/zinc/21/62/28/631216228.db2.gz ZBEKVXCQBTZLLQ-SFYZADRCSA-N 0 0 202.250 0.847 10 0 BCAERN CO[C@@H]1C[C@H](NCc2ncn(C)n2)C12CCC2 ZINC000308349635 631229293 /nfs/dbraw/zinc/22/92/93/631229293.db2.gz CAJXQKDJGIDZFB-VHSXEESVSA-N 0 0 236.319 0.862 10 0 BCAERN C[C@@H](N[C@@H]1CCCNC1=O)C(=O)OC(C)(C)C ZINC000090815023 631233454 /nfs/dbraw/zinc/23/34/54/631233454.db2.gz YXZVSDCMMUEMEL-RKDXNWHRSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CCCF ZINC000308277547 631241531 /nfs/dbraw/zinc/24/15/31/631241531.db2.gz VSBAXVHSFBSHPA-NKWVEPMBSA-N 0 0 213.274 0.035 10 0 BCAERN C[C@@H](NS(=O)(=O)CCCF)[C@H](C)O ZINC000308277554 631241595 /nfs/dbraw/zinc/24/15/95/631241595.db2.gz VSBAXVHSFBSHPA-RQJHMYQMSA-N 0 0 213.274 0.035 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@H]3COC[C@H]3O2)c1 ZINC000724581032 631244227 /nfs/dbraw/zinc/24/42/27/631244227.db2.gz ZWWZKQCCCJLCOP-UJNFCWOMSA-N 0 0 209.249 0.269 10 0 BCAERN CSCCNC(=O)N[C@H](C)[C@H](C)O ZINC000308291242 631267985 /nfs/dbraw/zinc/26/79/85/631267985.db2.gz DXZOAONWMZHMPJ-RQJHMYQMSA-N 0 0 206.311 0.418 10 0 BCAERN CCn1ccnc1C[C@@H](O)c1cn[nH]c1 ZINC000380105181 631268135 /nfs/dbraw/zinc/26/81/35/631268135.db2.gz QPDNTNZCDUZYAT-SECBINFHSA-N 0 0 206.249 0.902 10 0 BCAERN CS[C@@H](C)C(=O)O[C@H]1CNC(=O)C1 ZINC000308302221 631274752 /nfs/dbraw/zinc/27/47/52/631274752.db2.gz LJBBXYSZTYHKTL-NTSWFWBYSA-N 0 0 203.263 0.170 10 0 BCAERN Cc1cnnc(N[C@@H]2CCC(=O)N(C)C2=O)c1 ZINC000234338365 631396648 /nfs/dbraw/zinc/39/66/48/631396648.db2.gz UULPIUIXKHXCLJ-MRVPVSSYSA-N 0 0 234.259 0.344 10 0 BCAERN CC(C)S(=O)(=O)CCN1[C@H](C)COC[C@H]1C ZINC000178231591 631428510 /nfs/dbraw/zinc/42/85/10/631428510.db2.gz RSTDTSISWLYFFG-GHMZBOCLSA-N 0 0 249.376 0.919 10 0 BCAERN CNc1cnc(C(=O)NC2CC(OC)C2)cn1 ZINC000234502155 631552266 /nfs/dbraw/zinc/55/22/66/631552266.db2.gz NBGYGLSRLBEGQZ-UHFFFAOYSA-N 0 0 236.275 0.426 10 0 BCAERN Cc1c(N)cnn1[C@H](C)C(=O)NC1CC1 ZINC000725249435 631567152 /nfs/dbraw/zinc/56/71/52/631567152.db2.gz NJBIZOFHWMWLHK-SSDOTTSWSA-N 0 0 208.265 0.613 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(F)F)C[C@@H]1C ZINC000234538025 631571768 /nfs/dbraw/zinc/57/17/68/631571768.db2.gz HVUMHMOGVBHDAY-NTSWFWBYSA-N 0 0 221.203 0.519 10 0 BCAERN COC[C@H](C)C(=O)OC[C@H]1COC(C)(C)O1 ZINC000176187137 631573196 /nfs/dbraw/zinc/57/31/96/631573196.db2.gz JCVKMRHQDMCORY-IUCAKERBSA-N 0 0 232.276 0.964 10 0 BCAERN CNC(=O)[C@H](NC(=O)C[C@H](C)OC)C(C)C ZINC000178676356 635651374 /nfs/dbraw/zinc/65/13/74/635651374.db2.gz MFINGRLMJSYREU-WCBMZHEXSA-N 0 0 230.308 0.298 10 0 BCAERN CC[C@H](C)NC(=O)c1snc(C(N)=O)c1N ZINC000067172615 635681643 /nfs/dbraw/zinc/68/16/43/635681643.db2.gz RLWIIYSVWMTHKX-BYPYZUCNSA-N 0 0 242.304 0.353 10 0 BCAERN COC[C@H](C)C(=O)OCCCC(N)=O ZINC000176182043 631645312 /nfs/dbraw/zinc/64/53/12/631645312.db2.gz FLNSTIFDOXBYDB-ZETCQYMHSA-N 0 0 203.238 0.078 10 0 BCAERN COC1CC(NC(=O)c2ncccc2N)C1 ZINC000234673679 631659233 /nfs/dbraw/zinc/65/92/33/631659233.db2.gz YLVZRJARGIBQPN-UHFFFAOYSA-N 0 0 221.260 0.571 10 0 BCAERN CC(C)[C@](C)(O)CNC(=O)n1ccnc1 ZINC000309010380 631797413 /nfs/dbraw/zinc/79/74/13/631797413.db2.gz WQZVZJWZQNQGAR-SNVBAGLBSA-N 0 0 211.265 0.848 10 0 BCAERN C[C@H](O)c1cn(C[C@H](O)C(C)(C)C)nn1 ZINC000309015580 631801677 /nfs/dbraw/zinc/80/16/77/631801677.db2.gz QWAYCZKNEISSOR-CBAPKCEASA-N 0 0 213.281 0.738 10 0 BCAERN C[C@H](O)CNC(=O)c1cncc2cccnc21 ZINC000222619829 635732088 /nfs/dbraw/zinc/73/20/88/635732088.db2.gz FNYZVXZNGWXJOB-QMMMGPOBSA-N 0 0 231.255 0.740 10 0 BCAERN COC(=O)c1cc(N)cn1C[C@H](C)CO ZINC000161949271 632460047 /nfs/dbraw/zinc/46/00/47/632460047.db2.gz PUYIUQIKNSRXSO-ZETCQYMHSA-N 0 0 212.249 0.485 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)C(F)(F)F ZINC000168397684 632464382 /nfs/dbraw/zinc/46/43/82/632464382.db2.gz QPCCQLXTRCSXNO-GSVOUGTGSA-N 0 0 212.123 0.496 10 0 BCAERN CC[C@H](N)c1nc(N2CCOCC2)no1 ZINC000162221674 632562224 /nfs/dbraw/zinc/56/22/24/632562224.db2.gz QEGGUMGIFDFBMZ-ZETCQYMHSA-N 0 0 212.253 0.316 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2(C)OCCO2)O1 ZINC000179204417 632600457 /nfs/dbraw/zinc/60/04/57/632600457.db2.gz XCYDNXNHILOQDK-RKDXNWHRSA-N 0 0 229.276 0.433 10 0 BCAERN COc1cc(C)nc(N[C@@H](C)[C@@H](C)O)n1 ZINC000309073374 632633235 /nfs/dbraw/zinc/63/32/35/632633235.db2.gz HKZONDFLEFZGGN-JGVFFNPUSA-N 0 0 211.265 0.975 10 0 BCAERN C[C@](O)(CNC(=O)N1CCOCC1)C1CC1 ZINC000309743204 632662251 /nfs/dbraw/zinc/66/22/51/632662251.db2.gz IJFRUESLCGAHML-NSHDSACASA-N 0 0 228.292 0.189 10 0 BCAERN C[C@@]1(C(N)=O)CCN(C(=O)N2CCCCC2)C1 ZINC000235412585 632707743 /nfs/dbraw/zinc/70/77/43/632707743.db2.gz USWTUWAPMWPKPI-GFCCVEGCSA-N 0 0 239.319 0.790 10 0 BCAERN CCN[C@@H](Cn1cnc(C)c1C)C(=O)OC ZINC000051928161 632764984 /nfs/dbraw/zinc/76/49/84/632764984.db2.gz QUXMFWVYSBBJQM-JTQLQIEISA-N 0 0 225.292 0.651 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@@H]2CO)ccn1 ZINC000235834915 632835313 /nfs/dbraw/zinc/83/53/13/632835313.db2.gz LHKSBKSEEUARQH-NSHDSACASA-N 0 0 236.271 0.223 10 0 BCAERN Cc1nonc1CN1CC[C@H](CCO)C1 ZINC000161608109 632854049 /nfs/dbraw/zinc/85/40/49/632854049.db2.gz BOPGBLJHSUICNO-SECBINFHSA-N 0 0 211.265 0.582 10 0 BCAERN Cn1nc(-c2ccn(C)c(=O)c2)cc1N ZINC000236113747 632881867 /nfs/dbraw/zinc/88/18/67/632881867.db2.gz VAYGNIXPBRAMSX-UHFFFAOYSA-N 0 0 204.233 0.368 10 0 BCAERN O=C(NCCOCC(F)F)n1ccnc1 ZINC000236133374 632884824 /nfs/dbraw/zinc/88/48/24/632884824.db2.gz KWFMUYMSISRLQB-UHFFFAOYSA-N 0 0 219.191 0.723 10 0 BCAERN C[C@]1(O)CCCN(C(=O)n2ccnc2)C1 ZINC000161735624 632907747 /nfs/dbraw/zinc/90/77/47/632907747.db2.gz UERQNNPBRDBGMV-JTQLQIEISA-N 0 0 209.249 0.698 10 0 BCAERN O=C(NCCOCC1CC1)n1ccnc1 ZINC000236403828 632931820 /nfs/dbraw/zinc/93/18/20/632931820.db2.gz BFNUFXHBIDEAAR-UHFFFAOYSA-N 0 0 209.249 0.867 10 0 BCAERN CC(C)S(=O)(=O)CCN1C[C@H](C)O[C@@H](C)C1 ZINC000178203306 632999169 /nfs/dbraw/zinc/99/91/69/632999169.db2.gz YUEHVJUSZMUXKQ-QWRGUYRKSA-N 0 0 249.376 0.919 10 0 BCAERN CCONC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000166538727 633117136 /nfs/dbraw/zinc/11/71/36/633117136.db2.gz JNNXOTNAEBRNHN-VHSXEESVSA-N 0 0 245.323 0.034 10 0 BCAERN CNc1ccc(C(=O)N[C@H](C)[C@H](C)O)cn1 ZINC000309487989 633170710 /nfs/dbraw/zinc/17/07/10/633170710.db2.gz WBYIKAGNYFQZLF-SFYZADRCSA-N 0 0 223.276 0.622 10 0 BCAERN CS(=O)(=O)CCCCn1ccc(N)n1 ZINC000707337509 633173737 /nfs/dbraw/zinc/17/37/37/633173737.db2.gz MFNRGTMNSAKLQX-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN COC1CC(Nc2nccn3nnnc23)C1 ZINC000309583744 633206174 /nfs/dbraw/zinc/20/61/74/633206174.db2.gz RCTVUPHPQXRMBU-UHFFFAOYSA-N 0 0 220.236 0.109 10 0 BCAERN CNc1nnc(CC(=O)N[C@H](C)[C@H](C)O)s1 ZINC000309675693 633222417 /nfs/dbraw/zinc/22/24/17/633222417.db2.gz XPXQMQPWQGBNJY-RITPCOANSA-N 0 0 244.320 0.008 10 0 BCAERN CNc1nnc(CC(=O)N[C@H](C)[C@@H](C)O)s1 ZINC000309675692 633222986 /nfs/dbraw/zinc/22/29/86/633222986.db2.gz XPXQMQPWQGBNJY-PHDIDXHHSA-N 0 0 244.320 0.008 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cccnc1F ZINC000307371210 635987293 /nfs/dbraw/zinc/98/72/93/635987293.db2.gz PQTNNKBZYPFBIU-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)N[C@@H](C)C(=O)[O-])C1 ZINC000049227640 636042228 /nfs/dbraw/zinc/04/22/28/636042228.db2.gz YDLBOIOTSYKZNJ-DTWKUNHWSA-N 0 0 243.307 0.243 10 0 BCAERN CC(C)COC(=O)CSC[C@H](O)CO ZINC000182894614 633960697 /nfs/dbraw/zinc/96/06/97/633960697.db2.gz VFWBPIGDAGEMJY-MRVPVSSYSA-N 0 0 222.306 0.272 10 0 BCAERN COC(=O)c1ccoc1CNC(C)(C)CO ZINC000309599115 633963767 /nfs/dbraw/zinc/96/37/67/633963767.db2.gz XDTMGFMHPIIQJZ-UHFFFAOYSA-N 0 0 227.260 0.927 10 0 BCAERN COC[C@H](C)C(=O)O[C@H](C)CC(=O)OC ZINC000185419694 634043852 /nfs/dbraw/zinc/04/38/52/634043852.db2.gz UJKYHUJXILAVRG-JGVFFNPUSA-N 0 0 218.249 0.764 10 0 BCAERN COC[C@H](C)C(=O)NCCC1(C)OCCO1 ZINC000185506539 634048142 /nfs/dbraw/zinc/04/81/42/634048142.db2.gz IPQHFNKJQVVSPT-VIFPVBQESA-N 0 0 231.292 0.538 10 0 BCAERN CO[C@@H]1CC(=O)N(CN2C[C@@H](C)O[C@H](C)C2)C1 ZINC000189024942 634162011 /nfs/dbraw/zinc/16/20/11/634162011.db2.gz FQLXDXMPIXELBV-GMTAPVOTSA-N 0 0 242.319 0.300 10 0 BCAERN CC(=O)N1CC(C(=O)O[C@H](C)[C@@H]2CCOC2)C1 ZINC000190822981 634196694 /nfs/dbraw/zinc/19/66/94/634196694.db2.gz SGYOFMLETGKASO-PSASIEDQSA-N 0 0 241.287 0.433 10 0 BCAERN O=C(NOCCC(F)(F)F)[C@H]1CNC(=O)C1 ZINC000162603319 634225502 /nfs/dbraw/zinc/22/55/02/634225502.db2.gz NJPNTRUVIBEHPT-RXMQYKEDSA-N 0 0 240.181 0.123 10 0 BCAERN Cc1cc(COC(=O)[C@H]2CNC(=O)C2)ns1 ZINC000193538365 634279803 /nfs/dbraw/zinc/27/98/03/634279803.db2.gz PXPIMGMXOXWHHS-SSDOTTSWSA-N 0 0 240.284 0.631 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccccc1N ZINC000336670925 635198953 /nfs/dbraw/zinc/19/89/53/635198953.db2.gz NKDVCYYKHQCYTA-JGVFFNPUSA-N 0 0 244.316 0.316 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000336649698 635202592 /nfs/dbraw/zinc/20/25/92/635202592.db2.gz HLJRBKBCBUGVBY-HTQZYQBOSA-N 0 0 209.311 0.331 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cncc(OCCO)n1 ZINC000336779692 635279377 /nfs/dbraw/zinc/27/93/77/635279377.db2.gz PFPDFVQHOHGNLG-YUMQZZPRSA-N 0 0 227.264 0.029 10 0 BCAERN C=CC(=O)N[C@@H]1CC(=O)N2CCCC[C@@H]12 ZINC000888098590 635376998 /nfs/dbraw/zinc/37/69/98/635376998.db2.gz QCFKYFHRNOIDFQ-BDAKNGLRSA-N 0 0 208.261 0.442 10 0 BCAERN CN[C@@H](C(=O)N[C@@H](C)C1CC1)c1cnn(C)c1 ZINC000262245610 636176503 /nfs/dbraw/zinc/17/65/03/636176503.db2.gz RZWBGDVJMMLKIA-GZMMTYOYSA-N 0 0 236.319 0.595 10 0 BCAERN COC(=O)CC(=O)N[C@@H](C)c1ncccc1F ZINC000909633592 636356702 /nfs/dbraw/zinc/35/67/02/636356702.db2.gz AXNIIAOXCCKGMA-ZETCQYMHSA-N 0 0 240.234 0.961 10 0 BCAERN Cc1cn(COC2CCOCC2)nc1N ZINC000389617019 636404545 /nfs/dbraw/zinc/40/45/45/636404545.db2.gz GYWOONXPCANWSZ-UHFFFAOYSA-N 0 0 211.265 0.757 10 0 BCAERN CC(=O)[C@H]1CCCN(c2nccn3cnnc23)C1 ZINC000079455471 636859740 /nfs/dbraw/zinc/85/97/40/636859740.db2.gz QLKZFIJFZIAUMD-JTQLQIEISA-N 0 0 245.286 0.930 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccsc1 ZINC000344874596 636995632 /nfs/dbraw/zinc/99/56/32/636995632.db2.gz CPEIUZMHALNLLJ-BQBZGAKWSA-N 0 0 235.330 0.796 10 0 BCAERN C[C@@H](NS(=O)(=O)N1CCCCC1)[C@H](C)O ZINC000344923775 637002201 /nfs/dbraw/zinc/00/22/01/637002201.db2.gz VELUCCANPNAUSW-BDAKNGLRSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CCn1cccn1 ZINC000346359194 637088771 /nfs/dbraw/zinc/08/87/71/637088771.db2.gz AFKTXEFSIMLTAB-IUCAKERBSA-N 0 0 211.265 0.159 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H](C)n1cccn1 ZINC000346365936 637088902 /nfs/dbraw/zinc/08/89/02/637088902.db2.gz DVYPADUPOPNUDE-CIUDSAMLSA-N 0 0 211.265 0.330 10 0 BCAERN Cc1cc(C)c(C(=O)N[C@H](C)[C@@H](C)O)c(=O)[nH]1 ZINC000346365760 637089286 /nfs/dbraw/zinc/08/92/86/637089286.db2.gz DLYIJOLZCYTAAK-RKDXNWHRSA-N 0 0 238.287 0.903 10 0 BCAERN C[C@@H](NC(=O)CCn1cccn1)[C@H](C)O ZINC000346359192 637089496 /nfs/dbraw/zinc/08/94/96/637089496.db2.gz AFKTXEFSIMLTAB-BDAKNGLRSA-N 0 0 211.265 0.159 10 0 BCAERN C[C@@H](NC(=O)Cc1cccnc1)[C@H](C)O ZINC000346361093 637090253 /nfs/dbraw/zinc/09/02/53/637090253.db2.gz AZENQKNMNJTJCE-BDAKNGLRSA-N 0 0 208.261 0.510 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1ccc(O)cc1 ZINC000346364299 637090441 /nfs/dbraw/zinc/09/04/41/637090441.db2.gz CIUOKSGNCXGLMT-IUCAKERBSA-N 0 0 223.272 0.820 10 0 BCAERN C[C@@H](NC(=O)c1cn2ccccc2n1)[C@H](C)O ZINC000346375261 637093519 /nfs/dbraw/zinc/09/35/19/637093519.db2.gz BBGWUMLYHPAICJ-BDAKNGLRSA-N 0 0 233.271 0.833 10 0 BCAERN C[C@@H](NC(=O)c1ccc[nH]c1=O)[C@H](C)O ZINC000346383997 637094786 /nfs/dbraw/zinc/09/47/86/637094786.db2.gz PRSUQOOEVZKMOI-RQJHMYQMSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCOC[C@H]1C ZINC000346380143 637095389 /nfs/dbraw/zinc/09/53/89/637095389.db2.gz CUBUINUXVJJXLA-XFWSIPNHSA-N 0 0 215.293 0.545 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(F)cn1 ZINC000346399883 637103563 /nfs/dbraw/zinc/10/35/63/637103563.db2.gz ZCTPLBAEQQBVRU-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)COCC(F)(F)F ZINC000346398685 637104178 /nfs/dbraw/zinc/10/41/78/637104178.db2.gz YXCLKWSJRRYORO-WDSKDSINSA-N 0 0 229.198 0.451 10 0 BCAERN C[C@@H](NC(=O)Cc1cn2ccccc2n1)[C@H](C)O ZINC000346403211 637106696 /nfs/dbraw/zinc/10/66/96/637106696.db2.gz KKQJTGUHOJZTHE-ZJUUUORDSA-N 0 0 247.298 0.762 10 0 BCAERN COC(C)(C)CC(=O)N[C@@H](C)[C@H](C)O ZINC000346420954 637114205 /nfs/dbraw/zinc/11/42/05/637114205.db2.gz AMFMNJLYSILDBL-YUMQZZPRSA-N 0 0 203.282 0.687 10 0 BCAERN COc1ncccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346424156 637114387 /nfs/dbraw/zinc/11/43/87/637114387.db2.gz BXFWDZSWTXFPQL-YUMQZZPRSA-N 0 0 224.260 0.589 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1cccc(O)c1 ZINC000346431546 637128186 /nfs/dbraw/zinc/12/81/86/637128186.db2.gz FBBXNHBKZKICFP-IUCAKERBSA-N 0 0 223.272 0.820 10 0 BCAERN C[C@@H](NC(=O)CCNC(=O)C(C)(C)C)[C@H](C)O ZINC000346436582 637137817 /nfs/dbraw/zinc/13/78/17/637137817.db2.gz WUVIKLZYUXZNEL-BDAKNGLRSA-N 0 0 244.335 0.424 10 0 BCAERN CCOCCCC(=O)N[C@@H](C)[C@H](C)O ZINC000346444253 637140288 /nfs/dbraw/zinc/14/02/88/637140288.db2.gz GKGKWQQIHVHYCS-IUCAKERBSA-N 0 0 203.282 0.689 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N[C@@H](C)[C@H](C)O ZINC000346450722 637141529 /nfs/dbraw/zinc/14/15/29/637141529.db2.gz JKSOZZTUEDZZNC-RCOVLWMOSA-N 0 0 225.292 0.455 10 0 BCAERN CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@@H](C)O ZINC000346446736 637141639 /nfs/dbraw/zinc/14/16/39/637141639.db2.gz HQLKFQHXSNUIGU-FXPVBKGRSA-N 0 0 244.335 0.423 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(C(N)=O)cc1 ZINC000346466211 637145377 /nfs/dbraw/zinc/14/53/77/637145377.db2.gz PESFTQWANZFXRV-HTQZYQBOSA-N 0 0 236.271 0.285 10 0 BCAERN Cc1noc(C)c1C(=O)N[C@H](C)[C@H](C)O ZINC000346446354 637145866 /nfs/dbraw/zinc/14/58/66/637145866.db2.gz CXACZACNZXETFS-VDTYLAMSSA-N 0 0 212.249 0.791 10 0 BCAERN CCc1nnsc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346489434 637158582 /nfs/dbraw/zinc/15/85/82/637158582.db2.gz WVCBCCRYGWDIOG-PHDIDXHHSA-N 0 0 229.305 0.600 10 0 BCAERN Cc1cnc(C(=O)N[C@@H](C)[C@H](C)O)cn1 ZINC000346506926 637159113 /nfs/dbraw/zinc/15/91/13/637159113.db2.gz NDIQGBIGVAFZEG-YUMQZZPRSA-N 0 0 209.249 0.284 10 0 BCAERN Cc1ncccc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346524273 637164215 /nfs/dbraw/zinc/16/42/15/637164215.db2.gz SSDJCNVTJLINIA-VXNVDRBHSA-N 0 0 208.261 0.889 10 0 BCAERN COc1ccc(O)c(C(=O)N[C@H](C)[C@@H](C)O)c1 ZINC000346543053 637165602 /nfs/dbraw/zinc/16/56/02/637165602.db2.gz ZNTWESVKWNCTIC-HTQZYQBOSA-N 0 0 239.271 0.900 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000042484042 637272114 /nfs/dbraw/zinc/27/21/14/637272114.db2.gz DQLKGUINRYUMFZ-BDAKNGLRSA-N 0 0 244.291 0.416 10 0 BCAERN C[C@H](Cn1cccn1)NC(=O)n1ccnc1 ZINC000042542415 637280938 /nfs/dbraw/zinc/28/09/38/637280938.db2.gz CERXCAXRKNONGO-SECBINFHSA-N 0 0 219.248 0.726 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)C(C)(C)C ZINC000149228327 638240917 /nfs/dbraw/zinc/24/09/17/638240917.db2.gz YOGOQOXRNBTODK-UWVGGRQHSA-N 0 0 228.336 0.773 10 0 BCAERN CNc1nc(C)ccc1C(=O)N[C@@H]1C[C@H]1CO ZINC000907955331 638521681 /nfs/dbraw/zinc/52/16/81/638521681.db2.gz LBUKGUSWNOQTMA-WCBMZHEXSA-N 0 0 235.287 0.542 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000908001316 638542839 /nfs/dbraw/zinc/54/28/39/638542839.db2.gz CVFBFGMHNPIUTC-JLIMGVALSA-N 0 0 242.319 0.177 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000908001319 638543734 /nfs/dbraw/zinc/54/37/34/638543734.db2.gz CVFBFGMHNPIUTC-XKNYDFJKSA-N 0 0 242.319 0.177 10 0 BCAERN O=C(C=C1CCC1)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000909173265 639162693 /nfs/dbraw/zinc/16/26/93/639162693.db2.gz NMLRWKNFMKTCEB-MDZLAQPJSA-N 0 0 247.298 0.784 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909187042 639166856 /nfs/dbraw/zinc/16/68/56/639166856.db2.gz XECGFOLJZWBUGA-GJMOJQLCSA-N 0 0 245.229 0.329 10 0 BCAERN O=C(CCC1CC1)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000909171354 639167479 /nfs/dbraw/zinc/16/74/79/639167479.db2.gz MBSUOECLTITVTD-MDZLAQPJSA-N 0 0 249.314 0.864 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@@H]1n1cccn1)[C@@H]1CC12CC2 ZINC000909196466 639171112 /nfs/dbraw/zinc/17/11/12/639171112.db2.gz RLQIOZUOWRVZTR-ZRUFSTJUSA-N 0 0 247.298 0.474 10 0 BCAERN OC[C@H](O)CSc1cc(F)ncn1 ZINC000150185594 639416224 /nfs/dbraw/zinc/41/62/24/639416224.db2.gz MHRXMSNGDOXNMW-YFKPBYRVSA-N 0 0 204.226 0.061 10 0 BCAERN CC(C)[C@@H](O)C(=O)N1CC[C@H](n2ccnn2)C1 ZINC000911837190 639846913 /nfs/dbraw/zinc/84/69/13/639846913.db2.gz XJZKMVFECGSJKT-VHSXEESVSA-N 0 0 238.291 0.068 10 0 BCAERN COCCC[C@@H](C)C(=O)N1CCOC[C@H]1CO ZINC000912416879 640062816 /nfs/dbraw/zinc/06/28/16/640062816.db2.gz FKTMCIRQKDEYKR-GHMZBOCLSA-N 0 0 245.319 0.269 10 0 BCAERN C[C@H](C(N)=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1 ZINC000931117379 640070029 /nfs/dbraw/zinc/07/00/29/640070029.db2.gz WPWYTJVIXZBOCF-PSASIEDQSA-N 0 0 249.318 0.276 10 0 BCAERN Cc1nnc(COC(=O)[C@H]2CC[C@@H](C)O2)n1C ZINC000150838395 640161408 /nfs/dbraw/zinc/16/14/08/640161408.db2.gz WJIUPPAHNCHZSL-VXNVDRBHSA-N 0 0 239.275 0.734 10 0 BCAERN Cc1nnc(COC(=O)[C@@H]2CC[C@@H](C)O2)n1C ZINC000150838368 640161624 /nfs/dbraw/zinc/16/16/24/640161624.db2.gz WJIUPPAHNCHZSL-APPZFPTMSA-N 0 0 239.275 0.734 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccns1 ZINC000044363441 640252857 /nfs/dbraw/zinc/25/28/57/640252857.db2.gz NYODMFAZMOYLGP-ZETCQYMHSA-N 0 0 200.263 0.576 10 0 BCAERN COC(=O)NCC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000151106520 640304390 /nfs/dbraw/zinc/30/43/90/640304390.db2.gz NVBHNEKKCYQVMY-DTWKUNHWSA-N 0 0 244.291 0.010 10 0 BCAERN CCc1nc(Cn2cc(N)cn2)n(C)n1 ZINC000054696960 640306698 /nfs/dbraw/zinc/30/66/98/640306698.db2.gz OCJUUNVRWQNMSP-UHFFFAOYSA-N 0 0 206.253 0.205 10 0 BCAERN O=C([O-])[C@@H]1CCC[C@H](c2cncnc2)[NH2+]1 ZINC000163956586 640430311 /nfs/dbraw/zinc/43/03/11/640430311.db2.gz LJZVVLKKYAJQFE-BDAKNGLRSA-N 0 0 207.233 0.744 10 0 BCAERN CCCc1nc(-c2nonc2N)n(C)n1 ZINC000055163728 640440091 /nfs/dbraw/zinc/44/00/91/640440091.db2.gz KAFQKOIVZGPKDX-UHFFFAOYSA-N 0 0 208.225 0.400 10 0 BCAERN CCCCS(=O)(=O)N[C@@H]1CN2CCC1CC2 ZINC000222589821 640492792 /nfs/dbraw/zinc/49/27/92/640492792.db2.gz UDEALPIXONGAGI-LLVKDONJSA-N 0 0 246.376 0.800 10 0 BCAERN C[C@@H](Nc1cc(=O)[nH]cn1)[C@@H]1CCCO1 ZINC000165192612 640545411 /nfs/dbraw/zinc/54/54/11/640545411.db2.gz STKFGZOSVJMTRG-SFYZADRCSA-N 0 0 209.249 0.749 10 0 BCAERN CN[C@](C)(CCn1ccnc1C)C(=O)OC ZINC000045433097 640556755 /nfs/dbraw/zinc/55/67/55/640556755.db2.gz CIICRONAPCJNQR-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CN[C@@](C)(CCCn1ccnc1)C(=O)OC ZINC000045431748 640557228 /nfs/dbraw/zinc/55/72/28/640557228.db2.gz LXKARIVEHAVFGO-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN CCN[C@@H](Cn1cc(C)cn1)C(=O)OCC ZINC000045436276 640557354 /nfs/dbraw/zinc/55/73/54/640557354.db2.gz TVFJOELQZQVXKT-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN COC(=O)[C@H](Cn1ccnc1C)NC1CC1 ZINC000045432441 640557477 /nfs/dbraw/zinc/55/74/77/640557477.db2.gz QVINWUFXZCIJTE-JTQLQIEISA-N 0 0 223.276 0.485 10 0 BCAERN Cc1nccn1C[C@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000045433208 640557600 /nfs/dbraw/zinc/55/76/00/640557600.db2.gz OARKHSTZMBCWNV-NSHDSACASA-N 0 0 223.276 0.787 10 0 BCAERN CCCN[C@H](Cn1cc(C)cn1)C(=O)OC ZINC000045436286 640557648 /nfs/dbraw/zinc/55/76/48/640557648.db2.gz IHFZTBURTWOCLZ-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@H](Cn1ccnc1)NC1CC1 ZINC000045431622 640557863 /nfs/dbraw/zinc/55/78/63/640557863.db2.gz FPSKMFJKYRSAMY-JTQLQIEISA-N 0 0 223.276 0.567 10 0 BCAERN C[C@@](CCn1ccnc1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432295 640558022 /nfs/dbraw/zinc/55/80/22/640558022.db2.gz HJXCTNXIKOUCEB-NSHDSACASA-N 0 0 223.276 0.869 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1cc(C)cn1)NC ZINC000045436372 640558564 /nfs/dbraw/zinc/55/85/64/640558564.db2.gz XTCFCRFEUFEWSW-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1nc(C)nc1C ZINC000045459593 640564911 /nfs/dbraw/zinc/56/49/11/640564911.db2.gz VQFSGLPTSPJJFW-JTQLQIEISA-N 0 0 226.280 0.175 10 0 BCAERN CCN[C@H](Cn1ccnc1CC)C(=O)OC ZINC000045460481 640566450 /nfs/dbraw/zinc/56/64/50/640566450.db2.gz RUSCMROWDZEYSI-SECBINFHSA-N 0 0 225.292 0.597 10 0 BCAERN CCc1nccn1C[C@@](C)(NC)C(=O)OC ZINC000045460526 640567886 /nfs/dbraw/zinc/56/78/86/640567886.db2.gz AQVNTKLROFZGQU-LLVKDONJSA-N 0 0 225.292 0.597 10 0 BCAERN Cc1nn(C)c2cnn(CCC(=O)NC(C)C)c12 ZINC000223856755 640590672 /nfs/dbraw/zinc/59/06/72/640590672.db2.gz QCYHBNSCYRCUOA-UHFFFAOYSA-N 0 0 249.318 0.993 10 0 BCAERN C[C@H]1Nc2ncnc(N3CCCC3)c2NC1=O ZINC000223981661 640592454 /nfs/dbraw/zinc/59/24/54/640592454.db2.gz ULEDPRRTHZZZQU-SSDOTTSWSA-N 0 0 233.275 0.829 10 0 BCAERN CC1=NCCN1c1ncnc2c1NC(=O)[C@@H](C)N2 ZINC000223977659 640592661 /nfs/dbraw/zinc/59/26/61/640592661.db2.gz FUDSMXRDSVLTSX-ZCFIWIBFSA-N 0 0 246.274 0.468 10 0 BCAERN Cc1nc(N2CCC[C@H]2CO)cc(=O)[nH]1 ZINC000166165315 640620110 /nfs/dbraw/zinc/62/01/10/640620110.db2.gz NWLGQNGOAGMZGJ-QMMMGPOBSA-N 0 0 209.249 0.452 10 0 BCAERN C[C@H](NC(=O)C1=COCCO1)[C@H]1CCCO1 ZINC000046218177 640710081 /nfs/dbraw/zinc/71/00/81/640710081.db2.gz SZLWLRCMUBROEO-DTWKUNHWSA-N 0 0 227.260 0.558 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N[C@H]1COc2ccccc21 ZINC000058726367 640736635 /nfs/dbraw/zinc/73/66/35/640736635.db2.gz FBZNEJYLTFTEBE-KWQFWETISA-N 0 0 248.282 0.761 10 0 BCAERN CCc1c(N)n(C)nc1[C@@H](C)S(C)(=O)=O ZINC000167747035 640745499 /nfs/dbraw/zinc/74/54/99/640745499.db2.gz SKXVNFBUMPFGLJ-ZCFIWIBFSA-N 0 0 231.321 0.670 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)C(F)F ZINC000226404946 640761053 /nfs/dbraw/zinc/76/10/53/640761053.db2.gz IRUQTORWWRKENU-RQJHMYQMSA-N 0 0 207.220 0.919 10 0 BCAERN O=C(c1cccc(F)n1)N1CCOC[C@@H]1CO ZINC000168061422 640774039 /nfs/dbraw/zinc/77/40/39/640774039.db2.gz VRASFAZJGHSARW-QMMMGPOBSA-N 0 0 240.234 0.054 10 0 BCAERN C[C@H]1Cc2cccc(S(N)(=O)=O)c2O1 ZINC000059428997 640809911 /nfs/dbraw/zinc/80/99/11/640809911.db2.gz NPZVUFHJZLGGOB-LURJTMIESA-N 0 0 213.258 0.657 10 0 BCAERN O=C(CCc1ccco1)N1CCOC[C@H]1CO ZINC000168558872 640813259 /nfs/dbraw/zinc/81/32/59/640813259.db2.gz ILAAQRNZXURYGB-SNVBAGLBSA-N 0 0 239.271 0.432 10 0 BCAERN COCC[C@](C)(O)CNC(=O)N1CCCCC1 ZINC000227122051 640817080 /nfs/dbraw/zinc/81/70/80/640817080.db2.gz RJZDWQALVNFKRN-LBPRGKRZSA-N 0 0 244.335 0.969 10 0 BCAERN CO[C@H](c1noc([C@H]2COCCN2)n1)C1CC1 ZINC000227333069 640827922 /nfs/dbraw/zinc/82/79/22/640827922.db2.gz FGIJTUJAZZIRQT-BDAKNGLRSA-N 0 0 239.275 0.828 10 0 BCAERN COCCNCc1nc([C@@H](OC)C2CC2)no1 ZINC000227328998 640828037 /nfs/dbraw/zinc/82/80/37/640828037.db2.gz NIOMXSORIMQOLO-JTQLQIEISA-N 0 0 241.291 0.903 10 0 BCAERN C[C@@H](NS(=O)(=O)CCC1CCC1)[C@H](C)O ZINC000349876017 640834598 /nfs/dbraw/zinc/83/45/98/640834598.db2.gz PUVFWXQFZQSYQO-BDAKNGLRSA-N 0 0 235.349 0.865 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H](O)C1)n1ccnc1 ZINC000227843042 640850875 /nfs/dbraw/zinc/85/08/75/640850875.db2.gz CFRRKZKFGGSOJM-NXEZZACHSA-N 0 0 223.276 0.992 10 0 BCAERN CCOCCONC(=O)N[C@H]1C[C@@H]1C ZINC000187785451 640855386 /nfs/dbraw/zinc/85/53/86/640855386.db2.gz XVADZRWIZVIXIC-YUMQZZPRSA-N 0 0 202.254 0.662 10 0 BCAERN CC1(c2noc([C@H]3COCCN3)n2)CC1 ZINC000087548550 640922012 /nfs/dbraw/zinc/92/20/12/640922012.db2.gz VUHDMYYJWUVEAD-SSDOTTSWSA-N 0 0 209.249 0.782 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)C[C@H]2CO)o1 ZINC000675064052 640959932 /nfs/dbraw/zinc/95/99/32/640959932.db2.gz HOUSRWRIZXSNIB-JGVFFNPUSA-N 0 0 211.217 0.024 10 0 BCAERN C[C@@H](O)C1CN(c2ncc(C=O)cn2)C1 ZINC000675064465 640962344 /nfs/dbraw/zinc/96/23/44/640962344.db2.gz KLDIPYJZLXKQAK-SSDOTTSWSA-N 0 0 207.233 0.106 10 0 BCAERN C[C@H](O)C1CN(c2ncc(C=O)cn2)C1 ZINC000675064467 640962835 /nfs/dbraw/zinc/96/28/35/640962835.db2.gz KLDIPYJZLXKQAK-ZETCQYMHSA-N 0 0 207.233 0.106 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCn1cccn1 ZINC000171228498 640965515 /nfs/dbraw/zinc/96/55/15/640965515.db2.gz MFGWWSIOIOVNDK-DTWKUNHWSA-N 0 0 238.243 0.235 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCn1cccn1 ZINC000171228492 640965538 /nfs/dbraw/zinc/96/55/38/640965538.db2.gz MFGWWSIOIOVNDK-RKDXNWHRSA-N 0 0 238.243 0.235 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCOC(C)C ZINC000171229227 640965776 /nfs/dbraw/zinc/96/57/76/640965776.db2.gz HUARQYOXMOERJZ-IUCAKERBSA-N 0 0 230.260 0.764 10 0 BCAERN CCOCCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000171229066 640965827 /nfs/dbraw/zinc/96/58/27/640965827.db2.gz JOJYWBRCOSDPDZ-JGVFFNPUSA-N 0 0 216.233 0.375 10 0 BCAERN O=C(OCC1CCCC1)[C@H]1CNC(=O)C1 ZINC000171487198 640980842 /nfs/dbraw/zinc/98/08/42/640980842.db2.gz ALZOCGOGPRYKMM-SECBINFHSA-N 0 0 211.261 0.856 10 0 BCAERN Cc1ccnc(OCC(=O)NC(C)C)n1 ZINC000062021863 641015073 /nfs/dbraw/zinc/01/50/73/641015073.db2.gz KTKRFLIIUCINOG-UHFFFAOYSA-N 0 0 209.249 0.688 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC[C@@H](O)COC ZINC000230122094 641028547 /nfs/dbraw/zinc/02/85/47/641028547.db2.gz NCLGZECTLFFCQJ-VWYCJHECSA-N 0 0 245.319 0.315 10 0 BCAERN O[C@@H](CN1CCOCC1)c1cccnc1 ZINC000062355487 641041117 /nfs/dbraw/zinc/04/11/17/641041117.db2.gz RQCSPGHXATUNOK-NSHDSACASA-N 0 0 208.261 0.447 10 0 BCAERN CCC[NH2+][C@H](CCn1cccn1)C(=O)[O-] ZINC000062535538 641057646 /nfs/dbraw/zinc/05/76/46/641057646.db2.gz NHVNNNPWVBSPQA-SECBINFHSA-N 0 0 211.265 0.726 10 0 BCAERN CC(C)c1nccn1CC[C@H]([NH3+])C(=O)[O-] ZINC000062534366 641057919 /nfs/dbraw/zinc/05/79/19/641057919.db2.gz LTHUNRJRDZQPNP-QMMMGPOBSA-N 0 0 211.265 0.809 10 0 BCAERN O=C([O-])[C@@H](CCn1ccnc1)[NH2+]C1CC1 ZINC000062534917 641058599 /nfs/dbraw/zinc/05/85/99/641058599.db2.gz PKIUWWOVJMPLCH-SECBINFHSA-N 0 0 209.249 0.478 10 0 BCAERN COC(=O)[C@@H](CCn1cncn1)NC(C)C ZINC000062535830 641058897 /nfs/dbraw/zinc/05/88/97/641058897.db2.gz OBGQMDGFJSRPGI-SECBINFHSA-N 0 0 226.280 0.208 10 0 BCAERN CCc1c(C)nn(CC[C@@H]([NH3+])C(=O)[O-])c1C ZINC000062536741 641059610 /nfs/dbraw/zinc/05/96/10/641059610.db2.gz VLGOFDQPHNSOSJ-SNVBAGLBSA-N 0 0 225.292 0.864 10 0 BCAERN CCN[C@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535941 641060016 /nfs/dbraw/zinc/06/00/16/641060016.db2.gz RLPFDIWWHVBSMB-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CC[NH2+][C@H](CCn1ccnc1CC)C(=O)[O-] ZINC000062537307 641060180 /nfs/dbraw/zinc/06/01/80/641060180.db2.gz DNKARGYUDPWIDS-SECBINFHSA-N 0 0 225.292 0.898 10 0 BCAERN CC(C)CNC(=O)[C@@H]1COC(=O)N1C ZINC000062618134 641063254 /nfs/dbraw/zinc/06/32/54/641063254.db2.gz CGAWLIHGULSCIT-ZETCQYMHSA-N 0 0 200.238 0.209 10 0 BCAERN CC1CCN(C(=O)[C@H]2COC(=O)N2C)CC1 ZINC000062618808 641065762 /nfs/dbraw/zinc/06/57/62/641065762.db2.gz YNLYGDVCJVWMGG-SECBINFHSA-N 0 0 226.276 0.696 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@H]2COC(=O)N2C)C1 ZINC000062634602 641067301 /nfs/dbraw/zinc/06/73/01/641067301.db2.gz JDUYRGUFQSXKOD-DTWKUNHWSA-N 0 0 226.276 0.696 10 0 BCAERN COC1CC(Nc2nccn(C)c2=O)C1 ZINC000230599106 641071833 /nfs/dbraw/zinc/07/18/33/641071833.db2.gz PGCDULFBZFJUOO-UHFFFAOYSA-N 0 0 209.249 0.370 10 0 BCAERN COC1CC(NC(=O)c2ccc(=O)[nH]c2)C1 ZINC000230629996 641074100 /nfs/dbraw/zinc/07/41/00/641074100.db2.gz WCNIAVJTNYPXAU-UHFFFAOYSA-N 0 0 222.244 0.282 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1cn(C)nc1C ZINC000172765242 641111458 /nfs/dbraw/zinc/11/14/58/641111458.db2.gz ZUDHEGZXBBGSEB-YUMQZZPRSA-N 0 0 237.259 0.476 10 0 BCAERN CC(C)[C@H](CCO)NC(=O)n1ccnc1 ZINC000231217851 641149154 /nfs/dbraw/zinc/14/91/54/641149154.db2.gz MOKIPYZDVYQWHS-VIFPVBQESA-N 0 0 211.265 0.848 10 0 BCAERN COC[C@H](O)CNC(=O)N1CCCCC1 ZINC000079619452 641149624 /nfs/dbraw/zinc/14/96/24/641149624.db2.gz XGWHVJGKMZTNSG-SECBINFHSA-N 0 0 216.281 0.189 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000234256543 641159883 /nfs/dbraw/zinc/15/98/83/641159883.db2.gz IONSGRFGSXXQPK-BDAKNGLRSA-N 0 0 209.249 0.291 10 0 BCAERN CCN1CCO[C@@H](CNCc2ncc(C)o2)C1 ZINC000231650651 641190612 /nfs/dbraw/zinc/19/06/12/641190612.db2.gz OXTFIWFBXVSSLY-NSHDSACASA-N 0 0 239.319 0.793 10 0 BCAERN CCN(CC(N)=O)C(=O)c1ccc(F)cc1N ZINC000231812953 641205332 /nfs/dbraw/zinc/20/53/32/641205332.db2.gz GSTOZCMEPMSXNM-UHFFFAOYSA-N 0 0 239.250 0.355 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@@H]1CCCN1C(N)=O ZINC000174302211 641268182 /nfs/dbraw/zinc/26/81/82/641268182.db2.gz IDTBLGVPDJSHCC-BDAKNGLRSA-N 0 0 244.291 0.355 10 0 BCAERN CC(=O)c1cccc(NC(=O)[C@H](N)CC(N)=O)c1 ZINC000040858406 641536355 /nfs/dbraw/zinc/53/63/55/641536355.db2.gz NSIIJJGIMAYJCB-SNVBAGLBSA-N 0 0 249.270 0.030 10 0 BCAERN Cc1nonc1NC(=O)[C@H]1CC[C@H](C)O1 ZINC000155435064 641570027 /nfs/dbraw/zinc/57/00/27/641570027.db2.gz JKKGHMVIGGKXRM-CAHLUQPWSA-N 0 0 211.221 0.884 10 0 BCAERN Cc1nonc1NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000155434950 641571499 /nfs/dbraw/zinc/57/14/99/641571499.db2.gz JKKGHMVIGGKXRM-FSPLSTOPSA-N 0 0 211.221 0.884 10 0 BCAERN CCN[C@](C)(CCn1cccn1)C(=O)OC ZINC000045435226 641613097 /nfs/dbraw/zinc/61/30/97/641613097.db2.gz AEGRKOHZAOHATI-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CCN[C@](C)(Cn1cncn1)C(=O)OCC ZINC000045435803 641613493 /nfs/dbraw/zinc/61/34/93/641613493.db2.gz BRUDECXRAYDBLI-SNVBAGLBSA-N 0 0 226.280 0.209 10 0 BCAERN Cc1occc1C(=O)N1CCOC[C@@H]1CO ZINC000159149093 641667256 /nfs/dbraw/zinc/66/72/56/641667256.db2.gz QEWBUYBIBMZGAB-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN CC(C)[C@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159146632 641667456 /nfs/dbraw/zinc/66/74/56/641667456.db2.gz WBCBYGSSGMVKCZ-UWVGGRQHSA-N 0 0 215.293 0.498 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@H]2CO)o1 ZINC000159157296 641667812 /nfs/dbraw/zinc/66/78/12/641667812.db2.gz LFPDEIWEFSJXIJ-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN O=C([C@@H]1CC=CCC1)N1CCOC[C@@H]1CO ZINC000159162319 641669650 /nfs/dbraw/zinc/66/96/50/641669650.db2.gz WTHUBGRHRWHCQE-MNOVXSKESA-N 0 0 225.288 0.562 10 0 BCAERN O=C(c1ccoc1)N1CCOC[C@H]1CO ZINC000159169360 641670426 /nfs/dbraw/zinc/67/04/26/641670426.db2.gz HIYQFKPXMJZAFZ-SECBINFHSA-N 0 0 211.217 0.113 10 0 BCAERN CCCCSCC(=O)N1CCOC[C@H]1CO ZINC000159176034 641670741 /nfs/dbraw/zinc/67/07/41/641670741.db2.gz NOXYZKGJLIDBFI-SNVBAGLBSA-N 0 0 247.360 0.739 10 0 BCAERN OC[C@H]1COCCN1Cc1cscn1 ZINC000159250164 641673475 /nfs/dbraw/zinc/67/34/75/641673475.db2.gz OWSZUGABNCKHPN-VIFPVBQESA-N 0 0 214.290 0.336 10 0 BCAERN CC[C@H](CC#N)OC(=O)[C@H]1CNC(=O)C1 ZINC000188014762 641741854 /nfs/dbraw/zinc/74/18/54/641741854.db2.gz ZOMFPKUVUKFEBI-HTQZYQBOSA-N 0 0 210.233 0.358 10 0 BCAERN O=C1[C@H](N2CCOCC2)CCCN1CC1CC1 ZINC000075403518 641755560 /nfs/dbraw/zinc/75/55/60/641755560.db2.gz UNMFDWQHUHXJJF-GFCCVEGCSA-N 0 0 238.331 0.720 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@@H]1COc2ccccc21 ZINC000188804160 641768600 /nfs/dbraw/zinc/76/86/00/641768600.db2.gz URURLWCMGIFFOC-SECBINFHSA-N 0 0 244.254 0.977 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCC1(C)OCCO1 ZINC000189677362 641818780 /nfs/dbraw/zinc/81/87/80/641818780.db2.gz BOFRSMDLGNCRON-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)O[C@H]2CCOC2)O1 ZINC000189964537 641828055 /nfs/dbraw/zinc/82/80/55/641828055.db2.gz MZXVSELJXISFPN-HRDYMLBCSA-N 0 0 200.234 0.886 10 0 BCAERN CCOCCONC(=O)[C@H]1CCCO[C@@H]1C ZINC000190379491 641861529 /nfs/dbraw/zinc/86/15/29/641861529.db2.gz YXDQHKFOEKYGBX-ZJUUUORDSA-N 0 0 231.292 0.886 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000190718786 641883283 /nfs/dbraw/zinc/88/32/83/641883283.db2.gz ZIJCVNZYRIWZCN-HRDYMLBCSA-N 0 0 230.260 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)C1(C(=O)OC)CC1 ZINC000190782229 641886431 /nfs/dbraw/zinc/88/64/31/641886431.db2.gz PAOUBCQULRYFAB-QMMMGPOBSA-N 0 0 230.260 0.908 10 0 BCAERN CNC(=O)COC(=O)[C@@H]1CCCO[C@H]1C ZINC000192106198 641961703 /nfs/dbraw/zinc/96/17/03/641961703.db2.gz FNIYWTNAERUQJT-JGVFFNPUSA-N 0 0 215.249 0.091 10 0 BCAERN COCCOC(=O)[C@@H]1CCCO[C@H]1C ZINC000192105316 641962021 /nfs/dbraw/zinc/96/20/21/641962021.db2.gz XAOKCLCBWBDTEM-DTWKUNHWSA-N 0 0 202.250 0.991 10 0 BCAERN CCOC(=O)COC(=O)[C@H]1CCCO[C@H]1C ZINC000192104925 641962403 /nfs/dbraw/zinc/96/24/03/641962403.db2.gz IIPSJJHGRCJLDH-IUCAKERBSA-N 0 0 230.260 0.908 10 0 BCAERN O=C(OCSC[C@@H](O)CO)c1ccccc1 ZINC000154427803 642074936 /nfs/dbraw/zinc/07/49/36/642074936.db2.gz VSRKQLWLSDZTRD-JTQLQIEISA-N 0 0 242.296 0.887 10 0 BCAERN CCC1(COC(=O)[C@H]2CNC(=O)C2)COC1 ZINC000154673804 642179501 /nfs/dbraw/zinc/17/95/01/642179501.db2.gz HSHGSFMZNQPMFA-MRVPVSSYSA-N 0 0 227.260 0.092 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)C1CC(=O)C1 ZINC000155146626 642415006 /nfs/dbraw/zinc/41/50/06/642415006.db2.gz HCGCRCGDTMZDNT-SNVBAGLBSA-N 0 0 238.287 0.045 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1cnc(N)n1 ZINC000037730186 642433536 /nfs/dbraw/zinc/43/35/36/642433536.db2.gz GRLKAXFRAUNYIC-ZETCQYMHSA-N 0 0 211.269 0.290 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1ncc(C)o1 ZINC000175408507 642681197 /nfs/dbraw/zinc/68/11/97/642681197.db2.gz WRPPRQCBZFIPKF-YUMQZZPRSA-N 0 0 239.227 0.835 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)Cc1nc[nH]n1 ZINC000233928695 642709953 /nfs/dbraw/zinc/70/99/53/642709953.db2.gz FUMVTVJAFSSOTC-IUCAKERBSA-N 0 0 238.291 0.578 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC1(C)COC1 ZINC000233938286 642710778 /nfs/dbraw/zinc/71/07/78/642710778.db2.gz QLYIYKITRXQWHN-UWVGGRQHSA-N 0 0 227.304 0.954 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC(CO)C1 ZINC000233931668 642710886 /nfs/dbraw/zinc/71/08/86/642710886.db2.gz NZPMUBYWGWCBQJ-UWVGGRQHSA-N 0 0 213.277 0.252 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](O)C(C)C ZINC000233940290 642710934 /nfs/dbraw/zinc/71/09/34/642710934.db2.gz FYCJFEJXDRFKHY-AXFHLTTASA-N 0 0 229.320 0.935 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@H](CO)C1 ZINC000233935287 642710993 /nfs/dbraw/zinc/71/09/93/642710993.db2.gz YNIWSALOLPEJGD-VWYCJHECSA-N 0 0 227.304 0.642 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1cc[nH]n1 ZINC000233941039 642713544 /nfs/dbraw/zinc/71/35/44/642713544.db2.gz RFARIPLVJJKZQS-UWVGGRQHSA-N 0 0 223.276 0.841 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(N)=O)CO1 ZINC000306416951 642743666 /nfs/dbraw/zinc/74/36/66/642743666.db2.gz XIHKSIXULKYOJW-YUMQZZPRSA-N 0 0 244.291 0.402 10 0 BCAERN Cc1cc(C)n(C[C@@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000068943110 642812181 /nfs/dbraw/zinc/81/21/81/642812181.db2.gz AUYIMISJXAHQMS-NSHDSACASA-N 0 0 223.276 0.692 10 0 BCAERN Cn1nnnc1N[C@@H]1COc2ccccc21 ZINC000069625815 642884231 /nfs/dbraw/zinc/88/42/31/642884231.db2.gz UPXIHDCYJHPGSX-MRVPVSSYSA-N 0 0 217.232 0.756 10 0 BCAERN COC[C@@H](C)C(=O)O[C@H](C)CN1CCOCC1 ZINC000181595798 642886673 /nfs/dbraw/zinc/88/66/73/642886673.db2.gz VVKAOBRWAIZDPF-GHMZBOCLSA-N 0 0 245.319 0.533 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OC2CCN(C=O)CC2)O1 ZINC000181940107 642926341 /nfs/dbraw/zinc/92/63/41/642926341.db2.gz MZTUVCANGGMBDR-GXSJLCMTSA-N 0 0 241.287 0.718 10 0 BCAERN CCN[C@@H](CCn1nccc1C)C(=O)OC ZINC000070687115 643060734 /nfs/dbraw/zinc/06/07/34/643060734.db2.gz SFKIQPVDQKLSHI-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN C=COCCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000183777414 643166879 /nfs/dbraw/zinc/16/68/79/643166879.db2.gz YTNTWMRDDCFHNR-JGVFFNPUSA-N 0 0 214.217 0.499 10 0 BCAERN C[C@@H](NC(=O)c1cnc(Cl)cn1)[C@H](C)O ZINC000306740598 643224775 /nfs/dbraw/zinc/22/47/75/643224775.db2.gz CHGRRLZPRVFTDU-RITPCOANSA-N 0 0 229.667 0.629 10 0 BCAERN CCC[C@H](C(=O)[N-]OCCOCC)[NH+](C)C ZINC000184828730 643242220 /nfs/dbraw/zinc/24/22/20/643242220.db2.gz OZUYJBIHZZEKBH-SNVBAGLBSA-N 0 0 232.324 0.801 10 0 BCAERN CNS(=O)(=O)c1cc(C=O)ccc1F ZINC000306820933 643255380 /nfs/dbraw/zinc/25/53/80/643255380.db2.gz JRAYVCVNBWHXQQ-UHFFFAOYSA-N 0 0 217.221 0.546 10 0 BCAERN COC[C@H](OC(=O)[C@@H]1C[C@@H]1C1CC1)C(=O)OC ZINC000185340086 643294253 /nfs/dbraw/zinc/29/42/53/643294253.db2.gz KTYWTTXZYUMSLZ-BBBLOLIVSA-N 0 0 242.271 0.764 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC[C@H]1C1CCOCC1 ZINC000082371664 643307384 /nfs/dbraw/zinc/30/73/84/643307384.db2.gz LWCCURDLJHQGPQ-UWVGGRQHSA-N 0 0 213.277 0.723 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCC2(C)OCCO2)O1 ZINC000185509107 643319335 /nfs/dbraw/zinc/31/93/35/643319335.db2.gz DOBQPSPOGTWWDF-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN NC(=O)[C@H]1CCN1c1nccnc1Cl ZINC000757149118 643333020 /nfs/dbraw/zinc/33/30/20/643333020.db2.gz XSMPBYJDEUKCOI-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCC1(C)OCCO1 ZINC000185607334 643342419 /nfs/dbraw/zinc/34/24/19/643342419.db2.gz LIMHICTVPBDEDH-IUCAKERBSA-N 0 0 228.292 0.847 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)c1cc(N)cs1 ZINC000757155110 643346333 /nfs/dbraw/zinc/34/63/33/643346333.db2.gz CZMIWZJVPKMEJU-LURJTMIESA-N 0 0 225.273 0.030 10 0 BCAERN CC(C)(C)[S@](=N)(=O)N1CC[C@@H]1C(N)=O ZINC000757155165 643346431 /nfs/dbraw/zinc/34/64/31/643346431.db2.gz DRNVDNYNRJVWDV-RWBAJPLHSA-N 0 0 219.310 0.306 10 0 BCAERN CC(C)(C)[S@@](=N)(=O)N1CC[C@H]1C(N)=O ZINC000757155161 643347120 /nfs/dbraw/zinc/34/71/20/643347120.db2.gz DRNVDNYNRJVWDV-MDAAJZPYSA-N 0 0 219.310 0.306 10 0 BCAERN CC(=O)[C@H]1CCCN(c2nnnn2C)C1 ZINC000082644940 643360778 /nfs/dbraw/zinc/36/07/78/643360778.db2.gz FYZJTFOCZONLRD-QMMMGPOBSA-N 0 0 209.253 0.016 10 0 BCAERN O=S1(=O)[N-]C(C2C[NH2+]C2)=Nc2ccccc21 ZINC000757190742 643362326 /nfs/dbraw/zinc/36/23/26/643362326.db2.gz ZNWMHYPHEZAKIH-UHFFFAOYSA-N 0 0 237.284 0.228 10 0 BCAERN Cc1nn(-c2ncccn2)cc1C(N)=O ZINC000757196473 643368029 /nfs/dbraw/zinc/36/80/29/643368029.db2.gz VGIPDVYHIOCNKD-UHFFFAOYSA-N 0 0 203.205 0.070 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCC[C@@]12CCSC2 ZINC000757210064 643369756 /nfs/dbraw/zinc/36/97/56/643369756.db2.gz JYZOBSRSWAECMZ-YUMQZZPRSA-N 0 0 237.346 0.187 10 0 BCAERN Cc1csc(CN[C@H]2CCCNC2=O)n1 ZINC000082725439 643371104 /nfs/dbraw/zinc/37/11/04/643371104.db2.gz OQZSHIUTAPXLLD-QMMMGPOBSA-N 0 0 225.317 0.820 10 0 BCAERN Cn1cc([C@@H]2CCC[NH2+][C@H]2C(=O)[O-])cn1 ZINC000757230988 643374052 /nfs/dbraw/zinc/37/40/52/643374052.db2.gz GGSGGXVNWQDKFC-DTWKUNHWSA-N 0 0 209.249 0.340 10 0 BCAERN CN[C@](C)(C[C@@H](C)n1cccn1)C(=O)OC ZINC000082800423 643382357 /nfs/dbraw/zinc/38/23/57/643382357.db2.gz HTSMZGFSCZHFHN-MWLCHTKSSA-N 0 0 225.292 0.985 10 0 BCAERN Cc1nc(C)n([C@@H](C)C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000082800559 643382367 /nfs/dbraw/zinc/38/23/67/643382367.db2.gz GUAQISDZXAWETL-WKEGUHRASA-N 0 0 226.280 0.648 10 0 BCAERN Cc1nc(C[C@@H]([NH3+])C(=O)[O-])sc1C ZINC000082912440 643386615 /nfs/dbraw/zinc/38/66/15/643386615.db2.gz PXYUHFCCDLVTNV-ZCFIWIBFSA-N 0 0 200.263 0.714 10 0 BCAERN Cc1noc(C)c1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000082950877 643390465 /nfs/dbraw/zinc/39/04/65/643390465.db2.gz MNJIEPGCVGDRIQ-YUMQZZPRSA-N 0 0 210.233 0.679 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCC(F)F)C(C)C ZINC000073157438 643403142 /nfs/dbraw/zinc/40/31/42/643403142.db2.gz GLQIPEVVERMQAN-SSDOTTSWSA-N 0 0 238.234 0.748 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCc2ccnn2C)O1 ZINC000185896877 643410801 /nfs/dbraw/zinc/41/08/01/643410801.db2.gz RQSWPMLSWLLZKA-ONGXEEELSA-N 0 0 237.303 0.646 10 0 BCAERN NC(=O)[C@@H]([NH3+])Cc1sccc1Br ZINC000083144793 643415740 /nfs/dbraw/zinc/41/57/40/643415740.db2.gz RMXNFUMIOCVNPY-YFKPBYRVSA-N 0 0 249.133 0.866 10 0 BCAERN CC[C@@H](O)CCCNC(=O)N1CCOCC1 ZINC000354960662 643417794 /nfs/dbraw/zinc/41/77/94/643417794.db2.gz PSGRJMOVZZJLKU-SNVBAGLBSA-N 0 0 230.308 0.579 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@H]2C ZINC000300941896 643448121 /nfs/dbraw/zinc/44/81/21/643448121.db2.gz DRJJBKWMQYCHSI-KHQFGBGNSA-N 0 0 200.234 0.744 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CSC(=O)N2)CCS1 ZINC000073385619 643452929 /nfs/dbraw/zinc/45/29/29/643452929.db2.gz VWYOUKYYGUALDH-BQBZGAKWSA-N 0 0 246.357 0.775 10 0 BCAERN C[C@H](O)[C@H](C)[NH2+]Cc1cc(C(N)=O)cs1 ZINC000336761189 643461813 /nfs/dbraw/zinc/46/18/13/643461813.db2.gz NBBLEOYTIGHVSU-BQBZGAKWSA-N 0 0 228.317 0.706 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1c[nH]cn1 ZINC000234093145 643470259 /nfs/dbraw/zinc/47/02/59/643470259.db2.gz YWHUSMJHXUOVPL-VHSXEESVSA-N 0 0 223.276 0.841 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000234220271 643479992 /nfs/dbraw/zinc/47/99/92/643479992.db2.gz IONSGRFGSXXQPK-DTWKUNHWSA-N 0 0 209.249 0.291 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC(C)(C)CO ZINC000234132739 643505463 /nfs/dbraw/zinc/50/54/63/643505463.db2.gz OLHMFEKMGGRXIW-RKDXNWHRSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC[C@@H](C)O ZINC000234137802 643519651 /nfs/dbraw/zinc/51/96/51/643519651.db2.gz IGVJJVUSSIYGQV-IWSPIJDZSA-N 0 0 201.266 0.299 10 0 BCAERN CC[NH2+][C@@](C)(C[C@@H](C)n1cncn1)C(=O)[O-] ZINC000082800467 643525212 /nfs/dbraw/zinc/52/52/12/643525212.db2.gz VAEZXRQZHHFLER-SCZZXKLOSA-N 0 0 226.280 0.682 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@H](CO)C(C)C ZINC000234147414 643532861 /nfs/dbraw/zinc/53/28/61/643532861.db2.gz IGWGLWYKFCSRKR-GMTAPVOTSA-N 0 0 229.320 0.935 10 0 BCAERN C[C@@H](NC(=O)C[C@@H]1CCCO1)[C@H](C)O ZINC000346361204 643556325 /nfs/dbraw/zinc/55/63/25/643556325.db2.gz BKGOCELKOZGRFC-VGMNWLOBSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N[C@H](C)[C@H](C)O ZINC000346450721 643570529 /nfs/dbraw/zinc/57/05/29/643570529.db2.gz JKSOZZTUEDZZNC-MUWHJKNJSA-N 0 0 225.292 0.455 10 0 BCAERN CC(C)CCn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000146167300 643595453 /nfs/dbraw/zinc/59/54/53/643595453.db2.gz RFYAZASFSWOTAV-SNVBAGLBSA-N 0 0 225.292 0.884 10 0 BCAERN COC(=O)[C@@H](C)c1c(Br)nnn1C ZINC000234553209 643611560 /nfs/dbraw/zinc/61/15/60/643611560.db2.gz RVNDWTXIRQAAIN-BYPYZUCNSA-N 0 0 248.080 0.854 10 0 BCAERN O=C(N1CCCCC1)N1CCNC(=O)C1 ZINC000085501023 643615909 /nfs/dbraw/zinc/61/59/09/643615909.db2.gz ALYOEAAILKVFJP-UHFFFAOYSA-N 0 0 211.265 0.024 10 0 BCAERN CN[C@@]1(C(=O)OC)CC[C@H](n2ccnc2)C1 ZINC000086626604 643636174 /nfs/dbraw/zinc/63/61/74/643636174.db2.gz BKPJMMHYIOMECS-ONGXEEELSA-N 0 0 223.276 0.739 10 0 BCAERN CCc1nc(CC)n(CC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000084065990 643643209 /nfs/dbraw/zinc/64/32/09/643643209.db2.gz QQMSMDCSFNGOIO-SSDOTTSWSA-N 0 0 226.280 0.205 10 0 BCAERN COC(=O)[C@H](N)CCOC(F)(F)F ZINC000084178206 643648071 /nfs/dbraw/zinc/64/80/71/643648071.db2.gz PCPDNCXULRGFQB-SCSAIBSYSA-N 0 0 201.144 0.413 10 0 BCAERN Nc1nc2n(n1)[C@@H](c1nccs1)CCN2 ZINC000236400473 643664523 /nfs/dbraw/zinc/66/45/23/643664523.db2.gz VCHPUVYNWRTULC-RXMQYKEDSA-N 0 0 222.277 0.722 10 0 BCAERN Nc1nc2n(n1)[C@@H](c1ccccn1)CCN2 ZINC000236400442 643665008 /nfs/dbraw/zinc/66/50/08/643665008.db2.gz CRSFMIVQQMESAM-MRVPVSSYSA-N 0 0 216.248 0.660 10 0 BCAERN Nc1nc2n(n1)C[C@H](c1ccncc1)CN2 ZINC000236400487 643665073 /nfs/dbraw/zinc/66/50/73/643665073.db2.gz XXLZKWDDEJHGNU-MRVPVSSYSA-N 0 0 216.248 0.465 10 0 BCAERN COc1ncc([C@H]([NH3+])CC(=O)[O-])s1 ZINC000075068458 643683466 /nfs/dbraw/zinc/68/34/66/643683466.db2.gz KLXWLRXSGSFOOI-SCSAIBSYSA-N 0 0 202.235 0.626 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccnc(F)c1 ZINC000050397648 643695148 /nfs/dbraw/zinc/69/51/48/643695148.db2.gz DOMVXIVDTFOKPN-QMMMGPOBSA-N 0 0 237.234 0.229 10 0 BCAERN COC[C@@H](C)C(=O)OCc1nccn1C ZINC000091108136 643712313 /nfs/dbraw/zinc/71/23/13/643712313.db2.gz PIWRFEQQXYLRJH-MRVPVSSYSA-N 0 0 212.249 0.746 10 0 BCAERN COC(CN1C[C@H](C)O[C@@H](C)C1)OC ZINC000085350964 643748474 /nfs/dbraw/zinc/74/84/74/643748474.db2.gz NQURUCJBNHYBIW-IUCAKERBSA-N 0 0 203.282 0.715 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192289980 644142772 /nfs/dbraw/zinc/14/27/72/644142772.db2.gz DQQKVLHGSUYZFT-IWSPIJDZSA-N 0 0 230.260 0.906 10 0 BCAERN OC[C@H](O)CSCCC1OCCCO1 ZINC000086661046 644160332 /nfs/dbraw/zinc/16/03/32/644160332.db2.gz IKYGWSVDWJGHTK-QMMMGPOBSA-N 0 0 222.306 0.226 10 0 BCAERN CCONC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000192970322 644202149 /nfs/dbraw/zinc/20/21/49/644202149.db2.gz HABAHFANIVMUQO-SFYZADRCSA-N 0 0 202.254 0.805 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+][C@H](C2CCOCC2)C1 ZINC000074141793 644264874 /nfs/dbraw/zinc/26/48/74/644264874.db2.gz FNAQUCAJCJCXNG-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@H]1C[C@H](c2cncnc2)CC[NH2+]1 ZINC000074182747 644306244 /nfs/dbraw/zinc/30/62/44/644306244.db2.gz DNEYKPFVQVAKMF-VXNVDRBHSA-N 0 0 207.233 0.397 10 0 BCAERN O=C(Oc1cccc(F)c1)[C@@H]1CNC(=O)C1 ZINC000194760993 644343966 /nfs/dbraw/zinc/34/39/66/644343966.db2.gz SIVJFSGMVASECI-ZETCQYMHSA-N 0 0 223.203 0.867 10 0 BCAERN O=C(OC[C@@H]1CCCCO1)[C@H]1CNC(=O)C1 ZINC000194764450 644344918 /nfs/dbraw/zinc/34/49/18/644344918.db2.gz HOYKGHPXPXZWDS-BDAKNGLRSA-N 0 0 227.260 0.235 10 0 BCAERN Cc1ncc(COC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000194818926 644347277 /nfs/dbraw/zinc/34/72/77/644347277.db2.gz SNLAKFCFNNYTCW-ZETCQYMHSA-N 0 0 240.284 0.631 10 0 BCAERN CO[C@@H](C)CC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000195374052 644378936 /nfs/dbraw/zinc/37/89/36/644378936.db2.gz UNULKPYRYFPMOY-ONGXEEELSA-N 0 0 242.319 0.539 10 0 BCAERN CC(C)(C)OC(=O)NC1(CC(=O)[O-])C[NH2+]C1 ZINC000083326950 644404612 /nfs/dbraw/zinc/40/46/12/644404612.db2.gz NVCHPHDPVRMBGJ-UHFFFAOYSA-N 0 0 230.264 0.328 10 0 BCAERN COC(=O)[C@H](N)Cc1cnc(C)s1 ZINC000196949381 644425859 /nfs/dbraw/zinc/42/58/59/644425859.db2.gz JPEJIKWUNHSFDQ-SSDOTTSWSA-N 0 0 200.263 0.494 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1[NH3+])C(=O)[O-] ZINC000085370270 644439887 /nfs/dbraw/zinc/43/98/87/644439887.db2.gz WMMUVKZGHWIWAC-UTLUCORTSA-N 0 0 242.319 0.873 10 0 BCAERN Cc1csc(C(=O)N2CCOC[C@H]2CO)c1 ZINC000085469688 644440439 /nfs/dbraw/zinc/44/04/39/644440439.db2.gz QYZCMXBDLHSYOA-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)c1ccccc1F ZINC000087196676 644482919 /nfs/dbraw/zinc/48/29/19/644482919.db2.gz GOYWTZSOIWCKHK-UHFFFAOYSA-N 0 0 241.247 0.964 10 0 BCAERN CNS(=O)(=O)c1cc(C(N)=O)ccc1Cl ZINC000042520917 644534186 /nfs/dbraw/zinc/53/41/86/644534186.db2.gz SOUUGNUKDKWLMM-UHFFFAOYSA-N 0 0 248.691 0.347 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@@H](C)OC ZINC000246002060 644558358 /nfs/dbraw/zinc/55/83/58/644558358.db2.gz PBQBMDYFCJEXMC-PRJMDXOYSA-N 0 0 216.233 0.374 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC[C@H](C)OC ZINC000246664644 644601334 /nfs/dbraw/zinc/60/13/34/644601334.db2.gz XYACOCTUVWJEGB-DJLDLDEBSA-N 0 0 230.260 0.764 10 0 BCAERN Cn1cc([C@@H]2CCN([C@H]3CCOC3=O)C2)cn1 ZINC000246789899 644606131 /nfs/dbraw/zinc/60/61/31/644606131.db2.gz AHPYQWDBPNWLTB-KOLCDFICSA-N 0 0 235.287 0.525 10 0 BCAERN COC[C@H](C)C(=O)OCc1nccn1C ZINC000091108135 644613464 /nfs/dbraw/zinc/61/34/64/644613464.db2.gz PIWRFEQQXYLRJH-QMMMGPOBSA-N 0 0 212.249 0.746 10 0 BCAERN COC[C@H](OC(=O)[C@@H]1C[C@H]1C(=O)OC)C1CC1 ZINC000247002426 644618387 /nfs/dbraw/zinc/61/83/87/644618387.db2.gz WZODYGHPPIZIAZ-BBBLOLIVSA-N 0 0 242.271 0.764 10 0 BCAERN CN(C)[C@H]1C[N@H+](CC(=O)[O-])C[C@@H]1C1CC1 ZINC000091625793 644634648 /nfs/dbraw/zinc/63/46/48/644634648.db2.gz XXNMZTAQDGPVFL-ZJUUUORDSA-N 0 0 212.293 0.343 10 0 BCAERN COC[C@H](OC(=O)[C@H]1C[C@H]1C1CC1)C(=O)OC ZINC000248425423 644679058 /nfs/dbraw/zinc/67/90/58/644679058.db2.gz KTYWTTXZYUMSLZ-GUBZILKMSA-N 0 0 242.271 0.764 10 0 BCAERN CC[C@@H](N)c1nc([C@@H]2CN3CCN2CC3)no1 ZINC000094506367 644717928 /nfs/dbraw/zinc/71/79/28/644717928.db2.gz LUKZWORCEYOYLH-BDAKNGLRSA-N 0 0 237.307 0.152 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccncc2)C[C@@H]1C ZINC000094818151 644728843 /nfs/dbraw/zinc/72/88/43/644728843.db2.gz QWZIDHIFIFSNPH-ONGXEEELSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)C[C@@H]1C ZINC000094818372 644729830 /nfs/dbraw/zinc/72/98/30/644729830.db2.gz WBRSCWUDJWXDCJ-UTINFBMNSA-N 0 0 225.288 0.910 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccccn2)C[C@@H]1C ZINC000094819697 644730414 /nfs/dbraw/zinc/73/04/14/644730414.db2.gz GUAHZNBBJAFSJG-UWVGGRQHSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2c[nH]cn2)C[C@H]1C ZINC000094819813 644730989 /nfs/dbraw/zinc/73/09/89/644730989.db2.gz LVEINCJRFBVGFA-SFYZADRCSA-N 0 0 237.259 0.291 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1nnc[nH]1 ZINC000095041434 644739516 /nfs/dbraw/zinc/73/95/16/644739516.db2.gz JMUSJZCNBRGZPV-BDAKNGLRSA-N 0 0 246.274 0.525 10 0 BCAERN CO[C@@H]1CCC[C@H](OC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000249843850 644742483 /nfs/dbraw/zinc/74/24/83/644742483.db2.gz ZNRLBLRVHVZAJT-AEJSXWLSSA-N 0 0 241.287 0.623 10 0 BCAERN O=C(O[C@H]1CNC(=O)C1)c1ccccc1 ZINC000095882781 644779324 /nfs/dbraw/zinc/77/93/24/644779324.db2.gz ZGBMPGKGTDOIBF-SECBINFHSA-N 0 0 205.213 0.732 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)[C@H]1C ZINC000251773350 644822283 /nfs/dbraw/zinc/82/22/83/644822283.db2.gz KUFIVFNBSRPFFE-RGOKHQFPSA-N 0 0 241.335 0.130 10 0 BCAERN C[C@@H]1C[C@@H]1c1noc([C@H]2COCCN2)n1 ZINC000252094256 644834708 /nfs/dbraw/zinc/83/47/08/644834708.db2.gz HOKLKINWELJXIN-GJMOJQLCSA-N 0 0 209.249 0.854 10 0 BCAERN CCC/C=C\CN1CCNC(=O)[C@@H]1CCO ZINC000096839785 644842903 /nfs/dbraw/zinc/84/29/03/644842903.db2.gz UXNUWFJIASDOQV-WYGGZMRJSA-N 0 0 226.320 0.526 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CNc1ncncc1C(=O)[O-] ZINC000304147230 644872275 /nfs/dbraw/zinc/87/22/75/644872275.db2.gz FHOUKDBKXZGWOA-MRVPVSSYSA-N 0 0 236.275 0.681 10 0 BCAERN CCCOC(=O)NC[C@H]1CN(CC)CCO1 ZINC000304540566 644914908 /nfs/dbraw/zinc/91/49/08/644914908.db2.gz IOLXVPDNIWDQNQ-JTQLQIEISA-N 0 0 230.308 0.843 10 0 BCAERN OC[C@@H]1CN(CCSC(F)(F)F)CCO1 ZINC000123709677 645921012 /nfs/dbraw/zinc/92/10/12/645921012.db2.gz ZEVQICLFAPIHOR-ZETCQYMHSA-N 0 0 245.266 0.933 10 0 BCAERN CCOCCONC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000187318673 646294242 /nfs/dbraw/zinc/29/42/42/646294242.db2.gz CRMDESPHFLHURI-UWVGGRQHSA-N 0 0 246.307 0.821 10 0 BCAERN COc1nc(C)cc(N[C@@H](C)[C@H](C)O)n1 ZINC000309083712 711588647 /nfs/dbraw/zinc/58/86/47/711588647.db2.gz UGDYXEMRRRKVET-YUMQZZPRSA-N 0 0 211.265 0.975 10 0 BCAERN CCCNC(=O)CNC(=O)N1CCCCC1 ZINC000135923295 711666492 /nfs/dbraw/zinc/66/64/92/711666492.db2.gz LYXULWPZZWOSOD-UHFFFAOYSA-N 0 0 227.308 0.708 10 0 BCAERN C[C@@H](Nc1cccnn1)c1cn(C)nn1 ZINC000720584615 711685214 /nfs/dbraw/zinc/68/52/14/711685214.db2.gz RQCCEFGHDVUZHI-SSDOTTSWSA-N 0 0 204.237 0.778 10 0 BCAERN CC[C@H](NC(=O)[C@@H](C)[C@H]1CCCO1)C(N)=O ZINC000723898990 711731225 /nfs/dbraw/zinc/73/12/25/711731225.db2.gz SVLZVXOABMKNPX-XHNCKOQMSA-N 0 0 228.292 0.182 10 0 BCAERN CN(Cc1cccs1)C(=O)[C@@H]([NH3+])CO ZINC000258967809 711745975 /nfs/dbraw/zinc/74/59/75/711745975.db2.gz OPQOZKILINRLHH-QMMMGPOBSA-N 0 0 214.290 0.026 10 0 BCAERN CCOc1cc(N[C@@H]2CNOC2)nc(C)n1 ZINC000722487501 711759515 /nfs/dbraw/zinc/75/95/15/711759515.db2.gz PUAXLMQQSYNHBL-MRVPVSSYSA-N 0 0 224.264 0.499 10 0 BCAERN COc1cc(C)nc(N[C@@H]2CNOC2)n1 ZINC000722499198 711759876 /nfs/dbraw/zinc/75/98/76/711759876.db2.gz LZZHTJHWAQSLHJ-SSDOTTSWSA-N 0 0 210.237 0.109 10 0 BCAERN COCCOC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000381357835 711819947 /nfs/dbraw/zinc/81/99/47/711819947.db2.gz DDZMVZIIOVTJGZ-VHSXEESVSA-N 0 0 231.292 0.910 10 0 BCAERN COC[C@H](CSC[C@H](O)CO)C(C)C ZINC000721954985 711947766 /nfs/dbraw/zinc/94/77/66/711947766.db2.gz TXXOJOMFBBYXEU-NXEZZACHSA-N 0 0 222.350 0.991 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CC[C@@H](O)C2(C)C)n1 ZINC000700422956 711993049 /nfs/dbraw/zinc/99/30/49/711993049.db2.gz LDHYGNJDAPPZJN-SECBINFHSA-N 0 0 237.303 0.836 10 0 BCAERN O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCOC[C@@H]1CO ZINC000702387159 712050086 /nfs/dbraw/zinc/05/00/86/712050086.db2.gz ROULZBUBEZDJCA-ZDCRXTMVSA-N 0 0 225.288 0.252 10 0 BCAERN CCCCOC[C@H](O)CN1CC=CCN1 ZINC000705280839 712126979 /nfs/dbraw/zinc/12/69/79/712126979.db2.gz HCIOQMXGVHKPLC-LLVKDONJSA-N 0 0 214.309 0.540 10 0 BCAERN CCCOC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706752329 712153973 /nfs/dbraw/zinc/15/39/73/712153973.db2.gz ODKKENAWSZTJTB-SFYZADRCSA-N 0 0 203.238 0.272 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](CC)[C@@H](C)C(=O)[O-] ZINC000707924653 712172917 /nfs/dbraw/zinc/17/29/17/712172917.db2.gz GPPZBULJVOMERK-WDEREUQCSA-N 0 0 247.335 0.959 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1 ZINC000707809075 712179283 /nfs/dbraw/zinc/17/92/83/712179283.db2.gz WFGHWXHAALKAKE-SECBINFHSA-N 0 0 221.260 0.851 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cc[nH]n2)C1 ZINC000707786074 712178162 /nfs/dbraw/zinc/17/81/62/712178162.db2.gz OWAPRGBHLKIZLY-VIFPVBQESA-N 0 0 221.260 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 ZINC000707804041 712178575 /nfs/dbraw/zinc/17/85/75/712178575.db2.gz AYYJVRWDOUHKJQ-GHMZBOCLSA-N 0 0 225.288 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)N2CCOCC2)C1 ZINC000707875839 712180618 /nfs/dbraw/zinc/18/06/18/712180618.db2.gz HHDDLAAKPUATRX-LLVKDONJSA-N 0 0 240.303 0.740 10 0 BCAERN CC(C)Cc1nnc(NC(=O)CON)s1 ZINC000708681304 712196849 /nfs/dbraw/zinc/19/68/49/712196849.db2.gz LMUAEJJVIATOFA-UHFFFAOYSA-N 0 0 230.293 0.565 10 0 BCAERN Cc1ccc(O)c(C(=O)N(C)[C@H](C)C(N)=O)c1 ZINC000711052325 712276870 /nfs/dbraw/zinc/27/68/70/712276870.db2.gz OXKDVVWXPJSQMJ-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN CCOCCNC(=S)N[C@H]1C[C@@H]1C ZINC000379355729 712376207 /nfs/dbraw/zinc/37/62/07/712376207.db2.gz AYXLFDOHWINMPT-YUMQZZPRSA-N 0 0 202.323 0.895 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCC[S@@](C)=O ZINC000379409777 712383296 /nfs/dbraw/zinc/38/32/96/712383296.db2.gz DNYYLNNSVPYPTK-DDZXGWPLSA-N 0 0 204.295 0.073 10 0 BCAERN OC[C@@H](O)CSCO[C@H]1CCCOC1 ZINC000379571413 712388381 /nfs/dbraw/zinc/38/83/81/712388381.db2.gz HJBBRCRAVSTLGT-BDAKNGLRSA-N 0 0 222.306 0.226 10 0 BCAERN COC(=O)C1(O)CN(C(=O)[C@@H]2CCC[C@H]2C)C1 ZINC000714513033 712493842 /nfs/dbraw/zinc/49/38/42/712493842.db2.gz HNMRWNMPVBCBEP-RKDXNWHRSA-N 0 0 241.287 0.169 10 0 BCAERN C[C@H](NCC(=O)OC(C)(C)C)c1cn(C)nn1 ZINC000715901122 712541254 /nfs/dbraw/zinc/54/12/54/712541254.db2.gz IXOWOVWMDNRGIR-QMMMGPOBSA-N 0 0 240.307 0.807 10 0 BCAERN CCc1cc(NC2CC(C(N)=O)C2)ncn1 ZINC000716755155 712572588 /nfs/dbraw/zinc/57/25/88/712572588.db2.gz LCIIRIQKNCDENO-UHFFFAOYSA-N 0 0 220.276 0.715 10 0 BCAERN Cc1nccc(NC2CC(C(N)=O)C2)n1 ZINC000716746736 712572044 /nfs/dbraw/zinc/57/20/44/712572044.db2.gz TZANKKPAVDYVIJ-UHFFFAOYSA-N 0 0 206.249 0.461 10 0 BCAERN CC1CC(C(=O)NCC2(C)OCCO2)C1 ZINC000717283417 712644692 /nfs/dbraw/zinc/64/46/92/712644692.db2.gz ILOMJSFZFOQSKO-UHFFFAOYSA-N 0 0 213.277 0.912 10 0 BCAERN CC(C)OCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000717779309 712675418 /nfs/dbraw/zinc/67/54/18/712675418.db2.gz VOJCSQSBDACVTB-VHSXEESVSA-N 0 0 231.292 0.068 10 0 BCAERN OC[C@H]1COCCN1CCc1ccns1 ZINC000719847513 712825860 /nfs/dbraw/zinc/82/58/60/712825860.db2.gz PFAQYGDEMVMRFK-VIFPVBQESA-N 0 0 228.317 0.379 10 0 BCAERN C[C@@H](NC(=O)NC1CCC1)c1cn(C)nn1 ZINC000720546022 712849983 /nfs/dbraw/zinc/84/99/83/712849983.db2.gz DJWIKCKRCUVJKK-SSDOTTSWSA-N 0 0 223.280 0.728 10 0 BCAERN CO[N-]C(=O)C[NH2+]CCc1ccccc1 ZINC000380356879 712897458 /nfs/dbraw/zinc/89/74/58/712897458.db2.gz WZVSSLVLETVYMR-UHFFFAOYSA-N 0 0 208.261 0.496 10 0 BCAERN C1CC1c1nsc(N[C@H]2CNOC2)n1 ZINC000722491773 710714234 /nfs/dbraw/zinc/71/42/34/710714234.db2.gz XTHQNUWRCTZYSG-LURJTMIESA-N 0 0 212.278 0.731 10 0 BCAERN C[C@H](NC(=O)C[C@@H](N)C(F)F)[C@@H]1CCCO1 ZINC000724771389 710745770 /nfs/dbraw/zinc/74/57/70/710745770.db2.gz KQBLRCFUWXGKRW-RNJXMRFFSA-N 0 0 236.262 0.653 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc(N)n(C)n1 ZINC000725161981 710754289 /nfs/dbraw/zinc/75/42/89/710754289.db2.gz ALOBLPOZQQCMMC-OCAPTIKFSA-N 0 0 238.291 0.252 10 0 BCAERN O=C(c1sccc1F)N1CCOC[C@H]1CO ZINC000381085325 710601310 /nfs/dbraw/zinc/60/13/10/710601310.db2.gz SQWOVQIGUXXUMO-SSDOTTSWSA-N 0 0 245.275 0.721 10 0 BCAERN O=C(c1sccc1F)N1CCOC[C@@H]1CO ZINC000381085327 710601423 /nfs/dbraw/zinc/60/14/23/710601423.db2.gz SQWOVQIGUXXUMO-ZETCQYMHSA-N 0 0 245.275 0.721 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CC1CCC1 ZINC000344892656 711486404 /nfs/dbraw/zinc/48/64/04/711486404.db2.gz BTZHBXHUYQBWKK-HTQZYQBOSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)Cc1ccccc1 ZINC000344892005 711486433 /nfs/dbraw/zinc/48/64/33/711486433.db2.gz UWKIDHACXFNISG-NXEZZACHSA-N 0 0 243.328 0.875 10 0 BCAERN CC(C)OC(=O)NCC[C@H]1CC(=O)N(C)C1 ZINC000723387904 711509921 /nfs/dbraw/zinc/50/99/21/711509921.db2.gz MGUFKVUYQCVRAS-VIFPVBQESA-N 0 0 228.292 0.989 10 0 BCAERN C[C@H](NC(=O)c1ncoc1CN)[C@@H]1CCCO1 ZINC000721481112 711558529 /nfs/dbraw/zinc/55/85/29/711558529.db2.gz YMIVJKXOKOWQLA-YUMQZZPRSA-N 0 0 239.275 0.431 10 0 BCAERN CCC[C@H]([NH2+]CCO[C@H]1CCOC1)C(=O)[O-] ZINC000724930645 711630691 /nfs/dbraw/zinc/63/06/91/711630691.db2.gz LZNCLGKXJPXZLF-UWVGGRQHSA-N 0 0 231.292 0.635 10 0 BCAERN CCCCC(=O)N1CCOC[C@H]1CO ZINC000168611950 711636399 /nfs/dbraw/zinc/63/63/99/711636399.db2.gz JPPYHYQHGFOUNS-SECBINFHSA-N 0 0 201.266 0.396 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1cc(N)nn1C ZINC000725187663 711658826 /nfs/dbraw/zinc/65/88/26/711658826.db2.gz VICUGGJMJPKGDD-SSDOTTSWSA-N 0 0 210.281 0.777 10 0 BCAERN O=C(/C=C/c1cccnc1)N1CCOC[C@@H]1CO ZINC000168522788 711684526 /nfs/dbraw/zinc/68/45/26/711684526.db2.gz HBKKVYRFOZZFBI-PCAWENJQSA-N 0 0 248.282 0.315 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@@H](O)C(F)(F)F ZINC000725682444 711761122 /nfs/dbraw/zinc/76/11/22/711761122.db2.gz WZMRQXOJFLIHJI-POYBYMJQSA-N 0 0 225.210 0.963 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225787944 711829718 /nfs/dbraw/zinc/82/97/18/711829718.db2.gz VYVLJXRTLZAGGD-XHNCKOQMSA-N 0 0 229.276 0.479 10 0 BCAERN C/C=C\C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000228174447 711834035 /nfs/dbraw/zinc/83/40/35/711834035.db2.gz JAPLJGVYKRGYMF-ATPLWMGHSA-N 0 0 210.277 0.690 10 0 BCAERN O=C(NC[C@@]1(O)CCOC1)N1CCCCC1 ZINC000229621003 711838750 /nfs/dbraw/zinc/83/87/50/711838750.db2.gz VMUJVKOSLWQCOH-NSHDSACASA-N 0 0 228.292 0.333 10 0 BCAERN O=C(OCCCc1ccncc1)[C@H]1CNC(=O)C1 ZINC000171295441 711838788 /nfs/dbraw/zinc/83/87/88/711838788.db2.gz ZHPKEJQPQIRRSE-LLVKDONJSA-N 0 0 248.282 0.694 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)C2=COCCO2)C1 ZINC000707832281 711945535 /nfs/dbraw/zinc/94/55/35/711945535.db2.gz GCUKCBWJLDQJFE-JTQLQIEISA-N 0 0 239.271 0.702 10 0 BCAERN CCCS(=O)(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC000132682408 711977947 /nfs/dbraw/zinc/97/79/47/711977947.db2.gz JSEFUJMCQLQLLN-GHMZBOCLSA-N 0 0 249.376 0.920 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CCC(=O)[C@@H](C)C2)n1 ZINC000700500834 711995032 /nfs/dbraw/zinc/99/50/32/711995032.db2.gz RNKNSKJBKDJBLR-QMMMGPOBSA-N 0 0 235.287 0.902 10 0 BCAERN C[C@@H](CO)N(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700554162 711997139 /nfs/dbraw/zinc/99/71/39/711997139.db2.gz IQJWYXJELIASPL-GWCFXTLKSA-N 0 0 249.310 0.967 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1nccnc1Cl ZINC000701092241 712014915 /nfs/dbraw/zinc/01/49/15/712014915.db2.gz JNTGVUNHSZSGMB-NTSWFWBYSA-N 0 0 229.667 0.629 10 0 BCAERN CCc1nnc(CNC2CC(CO)C2)s1 ZINC000702682176 712059542 /nfs/dbraw/zinc/05/95/42/712059542.db2.gz MZBQKRBIUDHEST-UHFFFAOYSA-N 0 0 227.333 0.961 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)NC1CC(CO)C1 ZINC000705091428 712122220 /nfs/dbraw/zinc/12/22/20/712122220.db2.gz AEDWCTYCVKHTMR-LXKPXOPUSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)C1=COCCO1 ZINC000705073323 712122704 /nfs/dbraw/zinc/12/27/04/712122704.db2.gz DZWPAOJBKBLCQP-RKDXNWHRSA-N 0 0 227.260 0.246 10 0 BCAERN O=C([C@H]1CC12CC2)N1CCOC[C@H]1CO ZINC000705137516 712123075 /nfs/dbraw/zinc/12/30/75/712123075.db2.gz CZCPAHZPWGZNIG-RKDXNWHRSA-N 0 0 211.261 0.006 10 0 BCAERN O=C([C@@H]1CC12CC2)N1CCOC[C@@H]1CO ZINC000705137508 712123146 /nfs/dbraw/zinc/12/31/46/712123146.db2.gz CZCPAHZPWGZNIG-IUCAKERBSA-N 0 0 211.261 0.006 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC=CCN1 ZINC000705205482 712124285 /nfs/dbraw/zinc/12/42/85/712124285.db2.gz SDWBAQFCXVNAHZ-UWVGGRQHSA-N 0 0 210.277 0.705 10 0 BCAERN CC(F)(F)C(C)(C)C(=O)N[C@@H]1CCNC1=O ZINC000705163485 712124933 /nfs/dbraw/zinc/12/49/33/712124933.db2.gz XLVRQGSTNMXGLS-ZCFIWIBFSA-N 0 0 234.246 0.673 10 0 BCAERN O=C([C@@H](O)c1ccccc1)N1CC=CCN1 ZINC000705221677 712124957 /nfs/dbraw/zinc/12/49/57/712124957.db2.gz HLJRIDVNCAXKCB-NSHDSACASA-N 0 0 218.256 0.623 10 0 BCAERN O=C(c1cn2c(n1)CCCC2)N1CC=CCN1 ZINC000705194292 712126389 /nfs/dbraw/zinc/12/63/89/712126389.db2.gz SERQKUABQOSTGK-UHFFFAOYSA-N 0 0 232.287 0.736 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccnc(F)c1 ZINC000706718995 712152402 /nfs/dbraw/zinc/15/24/02/712152402.db2.gz VYXASEJBXGFCAW-IUCAKERBSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C(F)(F)C(F)F ZINC000706689720 712152438 /nfs/dbraw/zinc/15/24/38/712152438.db2.gz ZPVAUNUIPDIUPM-WHFBIAKZSA-N 0 0 245.172 0.153 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccnc(F)c1 ZINC000706718989 712152701 /nfs/dbraw/zinc/15/27/01/712152701.db2.gz VYXASEJBXGFCAW-BDAKNGLRSA-N 0 0 240.234 0.100 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncnc2c1CCC2 ZINC000706729696 712153413 /nfs/dbraw/zinc/15/34/13/712153413.db2.gz WFEGYOXLWLNMJY-QWRGUYRKSA-N 0 0 235.287 0.527 10 0 BCAERN Cc1ccnc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000706749023 712153897 /nfs/dbraw/zinc/15/38/97/712153897.db2.gz IFDOHBOBJGBQDV-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCOC[C@H]1O ZINC000706744306 712153987 /nfs/dbraw/zinc/15/39/87/712153987.db2.gz ZFPDVRZOEYHQIR-ZDCRXTMVSA-N 0 0 243.303 0.068 10 0 BCAERN O=C([C@H]1CCCC12CC2)N1CCOC[C@@H]1CO ZINC000707100585 712165072 /nfs/dbraw/zinc/16/50/72/712165072.db2.gz LHCFVNUKUZXDCX-WDEREUQCSA-N 0 0 239.315 0.786 10 0 BCAERN O=C(N1CC(n2cccn2)C1)C(F)(F)F ZINC000707440705 712169876 /nfs/dbraw/zinc/16/98/76/712169876.db2.gz TUIAZLDGRBBBHY-UHFFFAOYSA-N 0 0 219.166 0.829 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cnsn2)C1 ZINC000707770756 712177837 /nfs/dbraw/zinc/17/78/37/712177837.db2.gz AJKYBNBKPDHTOL-MRVPVSSYSA-N 0 0 239.300 0.979 10 0 BCAERN COC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@H](C(C)=O)C1 ZINC000707787765 712178699 /nfs/dbraw/zinc/17/86/99/712178699.db2.gz YBYNSYAYBOMMFC-ZYHUDNBSSA-N 0 0 243.303 0.211 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)C1 ZINC000707784554 712178743 /nfs/dbraw/zinc/17/87/43/712178743.db2.gz HUYVXQGSGLCAMD-UWVGGRQHSA-N 0 0 238.287 0.093 10 0 BCAERN C/C=C\C(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000707830954 712179003 /nfs/dbraw/zinc/17/90/03/712179003.db2.gz LRUCIOIWQNBBKE-LWTINBJPSA-N 0 0 212.293 0.352 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cn[nH]n2)C1 ZINC000707809808 712179202 /nfs/dbraw/zinc/17/92/02/712179202.db2.gz ZCCUWOJPRDBXHO-MRVPVSSYSA-N 0 0 222.248 0.246 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707809112 712179298 /nfs/dbraw/zinc/17/92/98/712179298.db2.gz WYRUOAINZHKEMZ-VHSXEESVSA-N 0 0 213.277 0.849 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COCCO2)C1 ZINC000707845058 712179658 /nfs/dbraw/zinc/17/96/58/712179658.db2.gz HCUWHRJNLIQGTH-MNOVXSKESA-N 0 0 241.287 0.229 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cncnc2)C1 ZINC000707841409 712179979 /nfs/dbraw/zinc/17/99/79/712179979.db2.gz WBDWGRYCEASWHV-SNVBAGLBSA-N 0 0 233.271 0.918 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cnn(C)c2)C1 ZINC000707836854 712179997 /nfs/dbraw/zinc/17/99/97/712179997.db2.gz OZHFEFCCWZREPT-SNVBAGLBSA-N 0 0 235.287 0.861 10 0 BCAERN CCc1noc(CN2C[C@@H](C)[C@H](CO)C2)n1 ZINC000708640853 712195757 /nfs/dbraw/zinc/19/57/57/712195757.db2.gz IIUTZGVDTXUOHZ-BDAKNGLRSA-N 0 0 225.292 0.692 10 0 BCAERN C[C@@H]1CN(C(=O)C(C)(C)F)C[C@H]1CO ZINC000708692319 712196806 /nfs/dbraw/zinc/19/68/06/712196806.db2.gz YYPGPSDAGBTMLM-SFYZADRCSA-N 0 0 203.257 0.821 10 0 BCAERN CC(C)(C)[C@H](O)CN1C(=O)COC1=O ZINC000708994306 712204936 /nfs/dbraw/zinc/20/49/36/712204936.db2.gz YTWUASDRRBKCPD-ZCFIWIBFSA-N 0 0 201.222 0.372 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)[C@@H](C)O1 ZINC000708603850 712214306 /nfs/dbraw/zinc/21/43/06/712214306.db2.gz ZKDGHCPOFUFFHK-JCIQBVFBSA-N 0 0 241.331 0.887 10 0 BCAERN C[C@@H]1CN(c2ncnc3c2ncn3C)C[C@H]1CO ZINC000709357830 712220274 /nfs/dbraw/zinc/22/02/74/712220274.db2.gz NQKMTNYTLOTAMJ-BDAKNGLRSA-N 0 0 247.302 0.428 10 0 BCAERN Cc1c(F)ncnc1NC[C@@H]1CN(C)CCO1 ZINC000710153905 712245978 /nfs/dbraw/zinc/24/59/78/712245978.db2.gz NRVYFSGBSGURCN-SECBINFHSA-N 0 0 240.282 0.667 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000710871373 712260677 /nfs/dbraw/zinc/26/06/77/712260677.db2.gz XITKSMRXSZJWMS-GWOFURMSSA-N 0 0 243.303 0.068 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccccc1O ZINC000711063315 712277233 /nfs/dbraw/zinc/27/72/33/712277233.db2.gz UYMUOTVJJXCMSB-ZETCQYMHSA-N 0 0 222.244 0.338 10 0 BCAERN CCOC(=O)[C@@H](CC)N(C)[C@H](C)C(N)=O ZINC000711063527 712277541 /nfs/dbraw/zinc/27/75/41/712277541.db2.gz OYNKSRGRCYOXND-HTQZYQBOSA-N 0 0 216.281 0.134 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccnc(F)c1F ZINC000711059127 712277581 /nfs/dbraw/zinc/27/75/81/712277581.db2.gz OIRUIFCIKRMSFY-YFKPBYRVSA-N 0 0 243.213 0.306 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N(C)[C@H](C)C(N)=O ZINC000711083392 712278691 /nfs/dbraw/zinc/27/86/91/712278691.db2.gz QTHXRYRLAKOABR-RKDXNWHRSA-N 0 0 230.308 0.380 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)COC(C)(C)C ZINC000711087021 712279350 /nfs/dbraw/zinc/27/93/50/712279350.db2.gz JMKHISGHZJNIJF-SSDOTTSWSA-N 0 0 216.281 0.134 10 0 BCAERN C[C@@H](C(N)=O)N(C)[C@@H](C)C(=O)OC(C)(C)C ZINC000711100677 712279985 /nfs/dbraw/zinc/27/99/85/712279985.db2.gz BUEJROXRTLUQOZ-YUMQZZPRSA-N 0 0 230.308 0.522 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)N1CCC(C)CC1 ZINC000711092923 712280040 /nfs/dbraw/zinc/28/00/40/712280040.db2.gz FKQDWESDZFWUGS-VIFPVBQESA-N 0 0 227.308 0.644 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)OCC(F)(F)F ZINC000711102088 712280841 /nfs/dbraw/zinc/28/08/41/712280841.db2.gz LEWYPQITUQIAPY-SCSAIBSYSA-N 0 0 228.170 0.491 10 0 BCAERN CCC[C@@H](NC(=O)[C@H]1C[NH2+]CC1(C)C)C(=O)[O-] ZINC000711384810 712298161 /nfs/dbraw/zinc/29/81/61/712298161.db2.gz JEURUTZGMGCXJW-RKDXNWHRSA-N 0 0 242.319 0.602 10 0 BCAERN NCc1nc(CN2CCC[C@H](CF)C2)no1 ZINC000711444733 712300841 /nfs/dbraw/zinc/30/08/41/712300841.db2.gz QNUBCPOUDXJJRR-MRVPVSSYSA-N 0 0 228.271 0.710 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCO[C@H]1CC)C(N)=O ZINC000379232660 712371031 /nfs/dbraw/zinc/37/10/31/712371031.db2.gz PWLZWEFIJYGNMF-CIUDSAMLSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCO[C@@H]1CC)C(N)=O ZINC000379232666 712371229 /nfs/dbraw/zinc/37/12/29/712371229.db2.gz PWLZWEFIJYGNMF-XHNCKOQMSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@@](C)(NC(=O)OC(C)C)C(N)=O ZINC000379499777 712386061 /nfs/dbraw/zinc/38/60/61/712386061.db2.gz HDPQQDGZPWTMDC-SECBINFHSA-N 0 0 202.254 0.775 10 0 BCAERN CC/C=C(\C)C(=O)N1CCOC[C@@H]1CO ZINC000379733003 712392987 /nfs/dbraw/zinc/39/29/87/712392987.db2.gz PUDLRDVIPPEIFH-LLGDCAAFSA-N 0 0 213.277 0.562 10 0 BCAERN OC[C@@H]1CN(C[C@H]2CCC3(CCC3)O2)CCO1 ZINC000712497403 712431031 /nfs/dbraw/zinc/43/10/31/712431031.db2.gz PDEBOEXYVJYYQG-NEPJUHHUSA-N 0 0 241.331 0.781 10 0 BCAERN Cc1cnc([C@H](C)NCCn2cnnn2)o1 ZINC000712597527 712436236 /nfs/dbraw/zinc/43/62/36/712436236.db2.gz NBAOLEUXNYZERE-QMMMGPOBSA-N 0 0 222.252 0.320 10 0 BCAERN CC1(C)CC[C@H](CN2CCO[C@H](CO)C2)OC1 ZINC000713568397 712464746 /nfs/dbraw/zinc/46/47/46/712464746.db2.gz DHMWZSAVZOKYPF-NEPJUHHUSA-N 0 0 243.347 0.885 10 0 BCAERN C[N@@H+]1CCC[C@H]1CN1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713554058 712464970 /nfs/dbraw/zinc/46/49/70/712464970.db2.gz AIBVTESXCPQTHN-IUCAKERBSA-N 0 0 248.273 0.875 10 0 BCAERN COCC1CC(NC(=O)[C@@H](C)OC)C1 ZINC000713970781 712475537 /nfs/dbraw/zinc/47/55/37/712475537.db2.gz JQZZDEYIXJLIMY-AFPNSQJFSA-N 0 0 201.266 0.563 10 0 BCAERN O=C(C[C@@H]1CCCC1(F)F)N[C@@H]1CCNC1=O ZINC000713992501 712476485 /nfs/dbraw/zinc/47/64/85/712476485.db2.gz WEDVZBRGTCYPBQ-JGVFFNPUSA-N 0 0 246.257 0.817 10 0 BCAERN COCC1CC(NC(=O)c2ccc(N)cn2)C1 ZINC000713986066 712476659 /nfs/dbraw/zinc/47/66/59/712476659.db2.gz RNBCYNZQIDKURF-UHFFFAOYSA-N 0 0 235.287 0.819 10 0 BCAERN O=C1NCC[C@H]1Nc1nccc2nc[nH]c21 ZINC000714226463 712479633 /nfs/dbraw/zinc/47/96/33/712479633.db2.gz JDDZPMVDBPWDSV-SSDOTTSWSA-N 0 0 217.232 0.258 10 0 BCAERN COC(=O)C(C)(C)NCC1CC(OC)C1 ZINC000714537825 712494093 /nfs/dbraw/zinc/49/40/93/712494093.db2.gz VNKJLLPBBZYUKJ-UHFFFAOYSA-N 0 0 215.293 0.953 10 0 BCAERN COC(=O)CC[N@H+](CC(=O)[O-])[C@@H](C)C(C)C ZINC000715791541 712532225 /nfs/dbraw/zinc/53/22/25/712532225.db2.gz YIXAGPNNGLHCBC-VIFPVBQESA-N 0 0 231.292 0.981 10 0 BCAERN C[C@H](NCC(=O)N1CCCC1)c1cn(C)nn1 ZINC000715873365 712538025 /nfs/dbraw/zinc/53/80/25/712538025.db2.gz AGHKLNVMQYYAAG-VIFPVBQESA-N 0 0 237.307 0.088 10 0 BCAERN COC(=O)[C@@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715878440 712538473 /nfs/dbraw/zinc/53/84/73/712538473.db2.gz QVAWUNUFFYGJHI-NKWVEPMBSA-N 0 0 212.253 0.027 10 0 BCAERN CCCNC(=O)[C@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715901137 712541280 /nfs/dbraw/zinc/54/12/80/712541280.db2.gz JFTKIQLRGLWYLN-BDAKNGLRSA-N 0 0 239.323 0.380 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000716489575 712565798 /nfs/dbraw/zinc/56/57/98/712565798.db2.gz MXEFVSRSTTVNIT-GCHJQGSQSA-N 0 0 239.315 0.498 10 0 BCAERN NC(=O)C1CC(NC(=O)Cc2cccc(O)c2)C1 ZINC000716676623 712569475 /nfs/dbraw/zinc/56/94/75/712569475.db2.gz RIZWVYDRHRJZNH-UHFFFAOYSA-N 0 0 248.282 0.315 10 0 BCAERN Cc1ccc(N)cc1C(=O)NC1CC(C(N)=O)C1 ZINC000716676417 712569594 /nfs/dbraw/zinc/56/95/94/712569594.db2.gz CCLXZJTTXUWEBD-UHFFFAOYSA-N 0 0 247.298 0.571 10 0 BCAERN CCC(=O)CNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000716727025 712571284 /nfs/dbraw/zinc/57/12/84/712571284.db2.gz MLDQPMGJCULCEX-NXEZZACHSA-N 0 0 213.277 0.897 10 0 BCAERN NC(=O)C1CC(Nc2ncnc3[nH]ccc32)C1 ZINC000716770426 712572949 /nfs/dbraw/zinc/57/29/49/712572949.db2.gz RVQVBPXPPBTNIJ-UHFFFAOYSA-N 0 0 231.259 0.634 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)COC2CC2)C[C@@H]1C ZINC000716918386 712582357 /nfs/dbraw/zinc/58/23/57/712582357.db2.gz NRKYNOVKMXTCQK-WCBMZHEXSA-N 0 0 241.287 0.433 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)COC2CC2)C1 ZINC000716935338 712597291 /nfs/dbraw/zinc/59/72/91/712597291.db2.gz CETRQAGMXFXNMW-SECBINFHSA-N 0 0 241.287 0.577 10 0 BCAERN COC[C@H](C)C(=O)OCCc1cn[nH]c1 ZINC000120191245 712620711 /nfs/dbraw/zinc/62/07/11/712620711.db2.gz MDFQVVBAPFPGIZ-QMMMGPOBSA-N 0 0 212.249 0.778 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)C1CCC1 ZINC000717746950 712668775 /nfs/dbraw/zinc/66/87/75/712668775.db2.gz SUKNMJHWZWYTJT-NKWVEPMBSA-N 0 0 207.295 0.228 10 0 BCAERN O=C(COC1CC1)N1CC[C@H](CCO)C1 ZINC000717804949 712680229 /nfs/dbraw/zinc/68/02/29/712680229.db2.gz OSXNILZOXNQVAP-SECBINFHSA-N 0 0 213.277 0.396 10 0 BCAERN Cc1ccc(F)cc1NC(=O)[C@@H](N)CC(N)=O ZINC000037623181 712686698 /nfs/dbraw/zinc/68/66/98/712686698.db2.gz CHEYASXGHDAUCS-QMMMGPOBSA-N 0 0 239.250 0.275 10 0 BCAERN CC(=O)[C@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000111691126 712688469 /nfs/dbraw/zinc/68/84/69/712688469.db2.gz SZZLPPJWCBVYCP-JTQLQIEISA-N 0 0 235.287 0.586 10 0 BCAERN Cc1coc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)c1 ZINC000718415976 712759948 /nfs/dbraw/zinc/75/99/48/712759948.db2.gz SZTOINLXIIGOOL-RKDXNWHRSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1coc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)c1 ZINC000718415974 712760081 /nfs/dbraw/zinc/76/00/81/712760081.db2.gz SZTOINLXIIGOOL-IUCAKERBSA-N 0 0 236.271 0.985 10 0 BCAERN CN(CC1CCCCC1)C(=O)[C@H](N)CC(N)=O ZINC000037818893 712764988 /nfs/dbraw/zinc/76/49/88/712764988.db2.gz OKDVLKBUCRBWLX-SNVBAGLBSA-N 0 0 241.335 0.228 10 0 BCAERN Cc1coc(C(=O)NC2CC(C(N)=O)C2)c1 ZINC000718540867 712771946 /nfs/dbraw/zinc/77/19/46/712771946.db2.gz HDPHWXFQDDMAIV-UHFFFAOYSA-N 0 0 222.244 0.582 10 0 BCAERN OC[C@H]1CN(c2ccnc3ncccc23)CCO1 ZINC000718987888 712792151 /nfs/dbraw/zinc/79/21/51/712792151.db2.gz WFTULIBDRJWDTD-SNVBAGLBSA-N 0 0 245.282 0.827 10 0 BCAERN Cc1conc1CN1CCOC[C@@H]1CO ZINC000720364209 712835986 /nfs/dbraw/zinc/83/59/86/712835986.db2.gz WOBZRZQQDFUSBS-VIFPVBQESA-N 0 0 212.249 0.176 10 0 BCAERN C[C@H](NC(=O)c1ccc(F)nc1)c1cn(C)nn1 ZINC000720525100 712849355 /nfs/dbraw/zinc/84/93/55/712849355.db2.gz RDVSZGRRXFCMIL-ZETCQYMHSA-N 0 0 249.249 0.840 10 0 BCAERN CC(C)NC(=S)N[C@H](C)c1cn(C)nn1 ZINC000720538285 712849598 /nfs/dbraw/zinc/84/95/98/712849598.db2.gz DFILEEOWWZONKZ-SSDOTTSWSA-N 0 0 227.337 0.749 10 0 BCAERN C[C@@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)[C@H]1CCCO1 ZINC000720529480 712849851 /nfs/dbraw/zinc/84/98/51/712849851.db2.gz SRWMHMVVEHAHQL-WISYIIOYSA-N 0 0 241.331 0.888 10 0 BCAERN CCCNC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720540001 712850239 /nfs/dbraw/zinc/85/02/39/712850239.db2.gz JNDSKWZBPIWIAT-SSDOTTSWSA-N 0 0 211.269 0.585 10 0 BCAERN CCN(CC)C(=O)N[C@H](C)c1cn(C)nn1 ZINC000720548546 712850559 /nfs/dbraw/zinc/85/05/59/712850559.db2.gz RWQRRVNLHLHGNS-MRVPVSSYSA-N 0 0 225.296 0.928 10 0 BCAERN C[C@@H](NC(=O)C(F)F)c1cn(C)nn1 ZINC000720569623 712852117 /nfs/dbraw/zinc/85/21/17/712852117.db2.gz LHHONQUPQCOVRW-SCSAIBSYSA-N 0 0 204.180 0.257 10 0 BCAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)[C@@H]1CCCO1 ZINC000720580885 712854094 /nfs/dbraw/zinc/85/40/94/712854094.db2.gz QXQLRBGKHMGPTL-AXFHLTTASA-N 0 0 243.303 0.021 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@@H]1CO)[C@@H]1CCCO1 ZINC000720581720 712854132 /nfs/dbraw/zinc/85/41/32/712854132.db2.gz UAFOFISXGYHWMB-DCAQKATOSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@H](C)NC(=O)CN[C@H](C)c1cn(C)nn1 ZINC000720594140 712856696 /nfs/dbraw/zinc/85/66/96/712856696.db2.gz CVLDHNLDQNRSJD-DTWKUNHWSA-N 0 0 239.323 0.380 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720602792 712857330 /nfs/dbraw/zinc/85/73/30/712857330.db2.gz NMAMPIQVVVWWCF-ZETCQYMHSA-N 0 0 234.263 0.338 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H](C)c1cn(C)nn1 ZINC000720602788 712857486 /nfs/dbraw/zinc/85/74/86/712857486.db2.gz NMAMPIQVVVWWCF-SSDOTTSWSA-N 0 0 234.263 0.338 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCCO1 ZINC000720608798 712858398 /nfs/dbraw/zinc/85/83/98/712858398.db2.gz DRJIPHPKSNNTKG-VLEAKVRGSA-N 0 0 243.303 0.068 10 0 BCAERN OC[C@@H]1COCCN1Cc1ccc2c(c1)CCO2 ZINC000720779160 712865461 /nfs/dbraw/zinc/86/54/61/712865461.db2.gz ITYOYPDIPLDXRF-CYBMUJFWSA-N 0 0 249.310 0.815 10 0 BCAERN CC[C@@H]1CC[C@@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953537 538898305 /nfs/dbraw/zinc/89/83/05/538898305.db2.gz LLICZQZSZPXPCB-RITPCOANSA-N 0 0 210.237 0.706 10 0 BCAERN CCc1[nH]cnc1-c1n[nH]nc1C(=O)[O-] ZINC000685954871 538900018 /nfs/dbraw/zinc/90/00/18/538900018.db2.gz VWUVIQDCMZJARS-UHFFFAOYSA-N 0 0 207.193 0.455 10 0 BCAERN CNCC(F)(F)CO[C@@H]1COC[C@@H]1C ZINC000685956935 538900230 /nfs/dbraw/zinc/90/02/30/538900230.db2.gz MTGHSCKRSYFCDY-JGVFFNPUSA-N 0 0 209.236 0.893 10 0 BCAERN COC(=O)Cc1nc2n(n1)CC[C@@H](C)N2 ZINC000234529813 343975593 /nfs/dbraw/zinc/97/55/93/343975593.db2.gz OAJJUVJTPYPCQT-ZCFIWIBFSA-N 0 0 210.237 0.198 10 0 BCAERN O=C([O-])C(F)(F)CNC[C@@H]1CC1(F)F ZINC000685955949 538901648 /nfs/dbraw/zinc/90/16/48/538901648.db2.gz VGORAUJHJVFHSL-BYPYZUCNSA-N 0 0 215.146 0.951 10 0 BCAERN CCCN(CCO)CC(F)(F)C(=O)[O-] ZINC000685956893 538901955 /nfs/dbraw/zinc/90/19/55/538901955.db2.gz IVODNEVKGGPYLG-UHFFFAOYSA-N 0 0 211.208 0.411 10 0 BCAERN C[C@H]1CN(CC(F)(F)C(=O)[O-])C[C@H]1O ZINC000685956113 538902143 /nfs/dbraw/zinc/90/21/43/538902143.db2.gz MXCALRGSFIPCGH-NTSWFWBYSA-N 0 0 209.192 0.019 10 0 BCAERN O=C([O-])C(F)(F)CN1CCC[NH2+]CC1 ZINC000685956278 538902261 /nfs/dbraw/zinc/90/22/61/538902261.db2.gz BQJSKJIXDOSCDF-UHFFFAOYSA-N 0 0 208.208 0.002 10 0 BCAERN FC(F)(CNC1CC1)Cn1ccnn1 ZINC000685956621 538902922 /nfs/dbraw/zinc/90/29/22/538902922.db2.gz HFLGBAVZNYBBMP-UHFFFAOYSA-N 0 0 202.208 0.665 10 0 BCAERN O=C([O-])C(F)(F)CN1CCC[C@H](O)C1 ZINC000685957089 538903585 /nfs/dbraw/zinc/90/35/85/538903585.db2.gz MCYNTPWBRXBTEN-LURJTMIESA-N 0 0 209.192 0.163 10 0 BCAERN CCOC(=O)C(F)(F)CNC1CSC1 ZINC000685957221 538904155 /nfs/dbraw/zinc/90/41/55/538904155.db2.gz NFVZOLSOJNYNPE-UHFFFAOYSA-N 0 0 225.260 0.890 10 0 BCAERN CCOC(=O)C(F)(F)CNC[C@@H](C)O ZINC000685957257 538904529 /nfs/dbraw/zinc/90/45/29/538904529.db2.gz OUOZCAHSARXVAW-ZCFIWIBFSA-N 0 0 211.208 0.155 10 0 BCAERN COC(=O)C1=C(O)CC2(C1)CCOCC2 ZINC000685958620 538905800 /nfs/dbraw/zinc/90/58/00/538905800.db2.gz BKYVOTKKFJUMRU-QMMMGPOBSA-N 0 0 212.245 0.935 10 0 BCAERN COCCC1(CNCC(=O)OC)CCC1 ZINC000685961022 538908122 /nfs/dbraw/zinc/90/81/22/538908122.db2.gz MUBHDDNOEBQYNC-UHFFFAOYSA-N 0 0 215.293 0.956 10 0 BCAERN COCC(=O)[C@@H](N)C[N@H+](C)Cc1ccccc1 ZINC000685961239 538908242 /nfs/dbraw/zinc/90/82/42/538908242.db2.gz DVOGQFUDVVDGCO-LBPRGKRZSA-N 0 0 236.315 0.661 10 0 BCAERN CCC(CC)(C(=O)[O-])[NH+]1CCNCC1 ZINC000037963385 168313364 /nfs/dbraw/zinc/31/33/64/168313364.db2.gz FIRHLJOTVHQLRN-UHFFFAOYSA-N 0 0 200.282 0.535 10 0 BCAERN Cc1cc(C)n(CCSC[C@@H](O)CO)n1 ZINC000267277281 177928208 /nfs/dbraw/zinc/92/82/08/177928208.db2.gz ULGGDDGGWUIQMD-JTQLQIEISA-N 0 0 230.333 0.586 10 0 BCAERN O=C([O-])[C@@H]1CCN([C@H]2CCC[NH2+]CC2)C1=O ZINC000685962729 538909748 /nfs/dbraw/zinc/90/97/48/538909748.db2.gz RLJUJXXOICVIPP-DTWKUNHWSA-N 0 0 226.276 0.062 10 0 BCAERN CCOCCc1n[nH]nc1C(=O)OCC ZINC000685953299 538897316 /nfs/dbraw/zinc/89/73/16/538897316.db2.gz ITBZDAYHKCCCCD-UHFFFAOYSA-N 0 0 213.237 0.560 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]([NH3+])CC(F)F ZINC000685953230 538897329 /nfs/dbraw/zinc/89/73/29/538897329.db2.gz HVQMVRFRTGQBAB-VKHMYHEASA-N 0 0 220.179 0.246 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]1[NH2+]CC[C@@H]1C ZINC000685953135 538897542 /nfs/dbraw/zinc/89/75/42/538897542.db2.gz GLOOUQWOPOPWAP-NTSWFWBYSA-N 0 0 210.237 0.262 10 0 BCAERN Cc1cc(C)nc(NC(=O)C2=NNC(=O)CC2)c1 ZINC000123765067 177939356 /nfs/dbraw/zinc/93/93/56/177939356.db2.gz RYGYGSPRZVBKAU-UHFFFAOYSA-N 0 0 246.270 0.903 10 0 BCAERN Nc1cn(CCn2ccccc2=O)cn1 ZINC000685964314 538911077 /nfs/dbraw/zinc/91/10/77/538911077.db2.gz YTMITSDSXLZINZ-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN COCCn1cc2c(n1)[C@@H](C)NC(=O)O2 ZINC000685965440 538911673 /nfs/dbraw/zinc/91/16/73/538911673.db2.gz DNOBFWOZBHAWFB-ZCFIWIBFSA-N 0 0 211.221 0.693 10 0 BCAERN COCCn1cc2c(n1)[C@H](C)NC(=O)O2 ZINC000685965439 538912025 /nfs/dbraw/zinc/91/20/25/538912025.db2.gz DNOBFWOZBHAWFB-LURJTMIESA-N 0 0 211.221 0.693 10 0 BCAERN CC[C@H](C)CS(=O)(=O)N1CC(NC(C)=O)C1 ZINC000188558087 349466159 /nfs/dbraw/zinc/46/61/59/349466159.db2.gz LZVHLCIZFYFMDP-QMMMGPOBSA-N 0 0 248.348 0.183 10 0 BCAERN NC(=O)c1ccccc1[C@@H]1CCN(C(N)=O)C1 ZINC000616611946 349474689 /nfs/dbraw/zinc/47/46/89/349474689.db2.gz IESKVGIONMXZAW-MRVPVSSYSA-N 0 0 233.271 0.654 10 0 BCAERN O=C(C[N@H+]1CC[C@H](CCO)C1)NCC1CC1 ZINC000161613337 349476889 /nfs/dbraw/zinc/47/68/89/349476889.db2.gz OPQRFSYOHRDTJJ-LLVKDONJSA-N 0 0 226.320 0.217 10 0 BCAERN CC1(C)O[C@@H](CC(=O)[O-])C[C@H](CC[NH3+])O1 ZINC000034441110 187321967 /nfs/dbraw/zinc/32/19/67/187321967.db2.gz BNGGGQKEDABCQY-JGVFFNPUSA-N 0 0 217.265 0.720 10 0 BCAERN C[C@@H]1OCCN[C@@H]1c1nc(C2CC2)no1 ZINC000299805222 398152823 /nfs/dbraw/zinc/15/28/23/398152823.db2.gz DBDGLMZKSWJLSE-XPUUQOCRSA-N 0 0 209.249 0.996 10 0 BCAERN CC[NH+]1CCN(c2cncc(C(=O)[O-])c2)CC1 ZINC000536959785 398199305 /nfs/dbraw/zinc/19/93/05/398199305.db2.gz PXJJQKHGKPSDCB-UHFFFAOYSA-N 0 0 235.287 0.922 10 0 BCAERN O=C([O-])[C@H]1CCS[C@H](C2CCOCC2)[NH2+]1 ZINC000052175669 398190187 /nfs/dbraw/zinc/19/01/87/398190187.db2.gz BBQYQJOXJWZPLZ-RKDXNWHRSA-N 0 0 231.317 0.919 10 0 BCAERN Cc1cc(F)ccc1S(=O)(=O)NN ZINC000036961612 178092478 /nfs/dbraw/zinc/09/24/78/178092478.db2.gz BHEXWTWKJWZVDP-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN Cc1cc(N)ccc1NC(=O)CN(C)CCO ZINC000019775833 178105886 /nfs/dbraw/zinc/10/58/86/178105886.db2.gz FCJIPCVNBAVFGK-UHFFFAOYSA-N 0 0 237.303 0.440 10 0 BCAERN Cc1cc(N)cnc1Sc1n[nH]c(=O)n1C ZINC000061592320 178108530 /nfs/dbraw/zinc/10/85/30/178108530.db2.gz AYNKLUCGUSRJBQ-UHFFFAOYSA-N 0 0 237.288 0.545 10 0 BCAERN Cc1cc(N2CC(CO)C2)nc(Cl)n1 ZINC000095089758 178112514 /nfs/dbraw/zinc/11/25/14/178112514.db2.gz UIMLZEQXUIXZCU-UHFFFAOYSA-N 0 0 213.668 0.867 10 0 BCAERN Cc1cc(N2CC[C@H](C(N)=O)C2)ccc1N ZINC000144774840 178119345 /nfs/dbraw/zinc/11/93/45/178119345.db2.gz ONSCFWIHKWBABK-VIFPVBQESA-N 0 0 219.288 0.889 10 0 BCAERN Cc1cc(NC(=O)C(=O)Nc2cc(C)[nH]n2)n[nH]1 ZINC000038869444 178123570 /nfs/dbraw/zinc/12/35/70/178123570.db2.gz OVTADAQXCBZSAJ-UHFFFAOYSA-N 0 0 248.246 0.327 10 0 BCAERN Cc1cc(NC(=O)C[NH3+])cc(C(=O)[O-])c1C ZINC000062349062 178130580 /nfs/dbraw/zinc/13/05/80/178130580.db2.gz BYPRTGCUGGIFFT-UHFFFAOYSA-N 0 0 222.244 0.899 10 0 BCAERN CCOC(=O)CCCN1CCOC[C@@H]1CO ZINC000261168236 398206507 /nfs/dbraw/zinc/20/65/07/398206507.db2.gz ZCHKOEWDPRCAIR-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN CC(Cl)(Cl)C(=O)Nn1cnnc1N ZINC000306818393 398207268 /nfs/dbraw/zinc/20/72/68/398207268.db2.gz FKMSTYHFAHRYFO-UHFFFAOYSA-N 0 0 224.051 0.124 10 0 BCAERN COc1nc([C@H](O)c2cn[nH]c2)cs1 ZINC000306564386 398211043 /nfs/dbraw/zinc/21/10/43/398211043.db2.gz QKIVZZNREMUBPI-SSDOTTSWSA-N 0 0 211.246 0.957 10 0 BCAERN Cc1cc2ncnn2c(NCCCO)c1 ZINC000035047911 178159904 /nfs/dbraw/zinc/15/99/04/178159904.db2.gz ABDLTQKQMXPPGT-UHFFFAOYSA-N 0 0 206.249 0.832 10 0 BCAERN Cc1cc2ncnn2c(N[C@@H](C)CO)c1 ZINC000036907125 178179411 /nfs/dbraw/zinc/17/94/11/178179411.db2.gz UWNHIJNCNACNQD-QMMMGPOBSA-N 0 0 206.249 0.830 10 0 BCAERN C[C@H](C(=O)N1CCCC1)n1cc(N)cn1 ZINC000020420481 538931522 /nfs/dbraw/zinc/93/15/22/538931522.db2.gz ZWNWDVQJIOBMDR-MRVPVSSYSA-N 0 0 208.265 0.649 10 0 BCAERN Cc1cc(N2CC[C@@H](CCO)C2)ncn1 ZINC000161925431 349521447 /nfs/dbraw/zinc/52/14/47/349521447.db2.gz UPXFDGMQGYYHHS-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN Cc1cc(OC2CC2)c(S(N)(=O)=O)cn1 ZINC000095724106 178207796 /nfs/dbraw/zinc/20/77/96/178207796.db2.gz OYEYTEQKAVDUTD-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Cc1cc(OCC(=O)N(CCO)C(C)C)no1 ZINC000036793363 178208282 /nfs/dbraw/zinc/20/82/82/178208282.db2.gz FTCNGQSFDNUARV-UHFFFAOYSA-N 0 0 242.275 0.591 10 0 BCAERN OC1CN(Cc2nnsc2Cl)C1 ZINC000070797880 361758456 /nfs/dbraw/zinc/75/84/56/361758456.db2.gz CLQTXYYJHIJJQU-UHFFFAOYSA-N 0 0 205.670 0.368 10 0 BCAERN CNc1nnc(S[C@@H]2COC[C@@H]2O)s1 ZINC000306642320 361759572 /nfs/dbraw/zinc/75/95/72/361759572.db2.gz SLYGOCOAOCYXDG-CRCLSJGQSA-N 0 0 233.318 0.432 10 0 BCAERN Cc1cc(S(=O)(=O)NCCO)cc(N)c1C ZINC000037383039 178217065 /nfs/dbraw/zinc/21/70/65/178217065.db2.gz MBKUUTUAGGTQQZ-UHFFFAOYSA-N 0 0 244.316 0.156 10 0 BCAERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(COC)C1 ZINC000381186017 398233603 /nfs/dbraw/zinc/23/36/03/398233603.db2.gz SCPDFBINFGBPPS-ONGXEEELSA-N 0 0 213.277 0.984 10 0 BCAERN COC(=O)c1nn(CCCF)cc1N ZINC000229721627 538940458 /nfs/dbraw/zinc/94/04/58/538940458.db2.gz WGZABEJBBIDPFB-UHFFFAOYSA-N 0 0 201.201 0.612 10 0 BCAERN Cc1cc2c(ncnc2Cl)n1C[C@H](O)CO ZINC000098180804 178278095 /nfs/dbraw/zinc/27/80/95/178278095.db2.gz RIGNQPCCKHQOGT-ZETCQYMHSA-N 0 0 241.678 0.746 10 0 BCAERN NC(=O)c1nn(Cc2nccs2)cc1N ZINC000229730410 538940822 /nfs/dbraw/zinc/94/08/22/538940822.db2.gz IEFSHRLGLGDGRE-UHFFFAOYSA-N 0 0 223.261 0.069 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)Cn1cccn1 ZINC000167320976 538941466 /nfs/dbraw/zinc/94/14/66/538941466.db2.gz BPCMKSBCDLXKNJ-QMMMGPOBSA-N 0 0 211.265 0.552 10 0 BCAERN Cc1cc2nnc(C3=NC(=O)CS3)c(N)n2n1 ZINC000101429320 178305970 /nfs/dbraw/zinc/30/59/70/178305970.db2.gz KTIJXLQANDMZCV-UHFFFAOYSA-N 0 0 248.271 0.844 10 0 BCAERN Cc1ccc(-n2ccn3c(=O)[nH]nc3c2=O)cc1 ZINC000021729796 178347596 /nfs/dbraw/zinc/34/75/96/178347596.db2.gz MPHWVJCTCNKBQG-UHFFFAOYSA-N 0 0 242.238 0.482 10 0 BCAERN Cc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1 ZINC000072417383 178348127 /nfs/dbraw/zinc/34/81/27/178348127.db2.gz IQFFTESXDDDKKW-UHFFFAOYSA-N 0 0 241.258 0.683 10 0 BCAERN Cc1c(C)n2nc(C3CC3)[nH]c2nc1=O ZINC000229926934 538949428 /nfs/dbraw/zinc/94/94/28/538949428.db2.gz JTPLFRVYQAMKRC-UHFFFAOYSA-N 0 0 204.233 0.912 10 0 BCAERN COC(=O)[C@@H]1Cc2cc(OC)ccc2C(=O)O1 ZINC000229963363 538949651 /nfs/dbraw/zinc/94/96/51/538949651.db2.gz OUOKFVAWKOCQNB-JTQLQIEISA-N 0 0 236.223 0.950 10 0 BCAERN CCC(CC)N(CCO)c1nccn(C)c1=O ZINC000061752488 168373906 /nfs/dbraw/zinc/37/39/06/168373906.db2.gz JFWBDJVYHBBCFX-UHFFFAOYSA-N 0 0 239.319 0.768 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@@H](CO)C2)n1C ZINC000168386495 178393771 /nfs/dbraw/zinc/39/37/71/178393771.db2.gz YIRSWTUFOILNNT-SNVBAGLBSA-N 0 0 238.287 0.167 10 0 BCAERN C[C@H]1CC(=O)N(C[C@@H](O)C(F)F)C1=O ZINC000235557639 343999626 /nfs/dbraw/zinc/99/96/26/343999626.db2.gz OSPKZHJACPQOJI-CRCLSJGQSA-N 0 0 207.176 0.007 10 0 BCAERN C[C@@H]1CC[C@@H](C)N1Cc1nc(CN)no1 ZINC000381748138 398270626 /nfs/dbraw/zinc/27/06/26/398270626.db2.gz QKMLCGAVTWGKKJ-HTQZYQBOSA-N 0 0 210.281 0.901 10 0 BCAERN COC[C@H](C)C(=O)N[C@H]1CCCOCC1 ZINC000180177250 538957417 /nfs/dbraw/zinc/95/74/17/538957417.db2.gz BUIYEPLQADLQOK-UWVGGRQHSA-N 0 0 215.293 0.954 10 0 BCAERN CCC(CC)NC(=O)C1=NNC(=O)CC1 ZINC000035132762 168377050 /nfs/dbraw/zinc/37/70/50/168377050.db2.gz UXYZCGVOGSMFCF-UHFFFAOYSA-N 0 0 211.265 0.557 10 0 BCAERN CCC(CC)NC(=O)C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000049286411 168377265 /nfs/dbraw/zinc/37/72/65/168377265.db2.gz CBXMIYISBKQINT-LLVKDONJSA-N 0 0 244.335 0.990 10 0 BCAERN CCC(CC)NC(=O)C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000049286408 168377471 /nfs/dbraw/zinc/37/74/71/168377471.db2.gz CBXMIYISBKQINT-NSHDSACASA-N 0 0 244.335 0.990 10 0 BCAERN CSC[C@@H](C)C(=O)N1CC=CCN1 ZINC000600138100 342689125 /nfs/dbraw/zinc/68/91/25/342689125.db2.gz YSWARJYWQUDPSH-MRVPVSSYSA-N 0 0 200.307 0.889 10 0 BCAERN [NH3+][C@H]1CCC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000161835248 398274938 /nfs/dbraw/zinc/27/49/38/398274938.db2.gz CJGUJVIXALSNKP-NTSWFWBYSA-N 0 0 210.199 0.935 10 0 BCAERN Cc1nn(C)cc1CN1CCCNC(=O)[C@H]1C ZINC000189087608 346856976 /nfs/dbraw/zinc/85/69/76/346856976.db2.gz DUFYCFMFAXJDHC-SNVBAGLBSA-N 0 0 236.319 0.439 10 0 BCAERN CCn1cc(CN2CCCNC(=O)[C@@H]2C)cn1 ZINC000189089178 346857649 /nfs/dbraw/zinc/85/76/49/346857649.db2.gz YURSXTGJJFYWRB-JTQLQIEISA-N 0 0 236.319 0.613 10 0 BCAERN CCS(=O)(=O)Nc1ccc(N)c(N)c1 ZINC000215918870 342694371 /nfs/dbraw/zinc/69/43/71/342694371.db2.gz PCJPHBKXZYHQBS-UHFFFAOYSA-N 0 0 215.278 0.613 10 0 BCAERN C[C@@H]1C[C@@H](CNC(=S)NN)CCO1 ZINC000306649836 361845513 /nfs/dbraw/zinc/84/55/13/361845513.db2.gz DWUCJIRRKLMRNN-RQJHMYQMSA-N 0 0 203.311 0.139 10 0 BCAERN CC(=O)Nc1ccccc1OC[C@H](O)CO ZINC000002000293 342714180 /nfs/dbraw/zinc/71/41/80/342714180.db2.gz PKALPKIBIKMTCN-SECBINFHSA-N 0 0 225.244 0.377 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)N[C@H](C)C(=O)OC ZINC000049360542 168381919 /nfs/dbraw/zinc/38/19/19/168381919.db2.gz CVJBDMANSSMESL-RKDXNWHRSA-N 0 0 244.335 0.831 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)N[C@@H](C)C(=O)OC ZINC000049360536 168381992 /nfs/dbraw/zinc/38/19/92/168381992.db2.gz CVJBDMANSSMESL-BDAKNGLRSA-N 0 0 244.335 0.831 10 0 BCAERN CCN(CCO)C(=O)c1ccc(C=O)cc1 ZINC000144565530 342745905 /nfs/dbraw/zinc/74/59/05/342745905.db2.gz IFVATTIRIWYGGJ-UHFFFAOYSA-N 0 0 221.256 0.954 10 0 BCAERN CNS(=O)(=O)Nc1cccnc1F ZINC000401395259 342733694 /nfs/dbraw/zinc/73/36/94/342733694.db2.gz DDUKQRSAEFZVBS-UHFFFAOYSA-N 0 0 205.214 0.097 10 0 BCAERN O=c1[nH][nH]c(=O)n2c3ccsc3cc12 ZINC000004955309 342755031 /nfs/dbraw/zinc/75/50/31/342755031.db2.gz RXVIGDKEOKYZSZ-UHFFFAOYSA-N 0 0 207.214 0.531 10 0 BCAERN Cc1cc(NS(=O)(=O)C2CC2)[nH]n1 ZINC000070909854 361876433 /nfs/dbraw/zinc/87/64/33/361876433.db2.gz QTAQNPAXRNDWFW-UHFFFAOYSA-N 0 0 201.251 0.622 10 0 BCAERN CCc1nnc(CN[C@@H](C(=O)NC)C(C)C)o1 ZINC000183633033 538967344 /nfs/dbraw/zinc/96/73/44/538967344.db2.gz HTJIHKCQTHHLMP-SNVBAGLBSA-N 0 0 240.307 0.492 10 0 BCAERN COc1ccc(OC)c(C[C@@H](O)CO)c1 ZINC000146031558 342765202 /nfs/dbraw/zinc/76/52/02/342765202.db2.gz YRZJQZFKZHBWBH-SECBINFHSA-N 0 0 212.245 0.600 10 0 BCAERN Cc1cc(=O)[nH]c(NC[C@H]2CCCO2)n1 ZINC000005625835 342767368 /nfs/dbraw/zinc/76/73/68/342767368.db2.gz UOXPHSWIKVDGEI-MRVPVSSYSA-N 0 0 209.249 0.669 10 0 BCAERN CCCNc1ccncc1S(N)(=O)=O ZINC000005793435 342770111 /nfs/dbraw/zinc/77/01/11/342770111.db2.gz FKLDRCUVBMIFGE-UHFFFAOYSA-N 0 0 215.278 0.551 10 0 BCAERN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccnc1 ZINC000006859239 342785112 /nfs/dbraw/zinc/78/51/12/342785112.db2.gz LZSGHKLGWWFCDE-SNVBAGLBSA-N 0 0 247.254 0.883 10 0 BCAERN Cc1nc(SCC(N)=O)nc(C)c1C ZINC000007253325 342790443 /nfs/dbraw/zinc/79/04/43/342790443.db2.gz PHWHTKKAKQQDBH-UHFFFAOYSA-N 0 0 211.290 0.979 10 0 BCAERN C[C@H]1COCCN1Cc1ccncc1N ZINC000148551422 342791091 /nfs/dbraw/zinc/79/10/91/342791091.db2.gz YLJUDZFUHDAUAF-VIFPVBQESA-N 0 0 207.277 0.885 10 0 BCAERN COC(=O)CN1c2ccc(OC)cc2CC1=O ZINC000148631682 342791722 /nfs/dbraw/zinc/79/17/22/342791722.db2.gz MYMZZLMFXRFEMI-UHFFFAOYSA-N 0 0 235.239 0.757 10 0 BCAERN COC(=O)c1cn(-c2ccnn2C)c(C)cc1=O ZINC000148787313 342792625 /nfs/dbraw/zinc/79/26/25/342792625.db2.gz CMZSYUCUXPNBAQ-UHFFFAOYSA-N 0 0 247.254 0.666 10 0 BCAERN C=CC(=O)Nc1nc(OC)cc(OC)n1 ZINC000232210425 342799297 /nfs/dbraw/zinc/79/92/97/342799297.db2.gz VLDQYPOYEWOISO-UHFFFAOYSA-N 0 0 209.205 0.618 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1CO ZINC000216604542 342799524 /nfs/dbraw/zinc/79/95/24/342799524.db2.gz FTBOFNJQEUGOPO-BDAKNGLRSA-N 0 0 231.292 0.909 10 0 BCAERN Cc1nsc(NC(C)(C)CC(N)=O)n1 ZINC000227072002 342813068 /nfs/dbraw/zinc/81/30/68/342813068.db2.gz NMYCARSHDJWEFF-UHFFFAOYSA-N 0 0 214.294 0.912 10 0 BCAERN CC1(C)CC[C@H]1NC(=O)N[C@@H]1CCCNC1=O ZINC000336594278 342813157 /nfs/dbraw/zinc/81/31/57/342813157.db2.gz NGZWIDKXZBJKHV-RKDXNWHRSA-N 0 0 239.319 0.753 10 0 BCAERN Cc1cccc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624687017 342816150 /nfs/dbraw/zinc/81/61/50/342816150.db2.gz PMOGWHAYQCCXRS-ZJUUUORDSA-N 0 0 208.261 0.952 10 0 BCAERN Cc1cccc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624687016 342816274 /nfs/dbraw/zinc/81/62/74/342816274.db2.gz PMOGWHAYQCCXRS-VHSXEESVSA-N 0 0 208.261 0.952 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncnc2[nH]ccc21 ZINC000624687394 342816310 /nfs/dbraw/zinc/81/63/10/342816310.db2.gz QFOSZQCMMKLBQT-IUCAKERBSA-N 0 0 234.259 0.520 10 0 BCAERN [NH3+][C@@H]1CCN(c2cnccc2C(=O)[O-])C1 ZINC000157685618 342816781 /nfs/dbraw/zinc/81/67/81/342816781.db2.gz SBXNHSBPIWRCSO-SSDOTTSWSA-N 0 0 207.233 0.317 10 0 BCAERN Cc1nccc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624683305 342819148 /nfs/dbraw/zinc/81/91/48/342819148.db2.gz IYZSCNRESCQGHC-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN Cc1cc(C)nc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624685303 342819408 /nfs/dbraw/zinc/81/94/08/342819408.db2.gz ZPLUJTHXRCGYOE-VHSXEESVSA-N 0 0 223.276 0.655 10 0 BCAERN Cc1cc(C)nc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624685301 342819520 /nfs/dbraw/zinc/81/95/20/342819520.db2.gz ZPLUJTHXRCGYOE-UWVGGRQHSA-N 0 0 223.276 0.655 10 0 BCAERN CCOc1cc(N[C@H]2CCOC[C@H]2O)ncn1 ZINC000624688678 342820132 /nfs/dbraw/zinc/82/01/32/342820132.db2.gz VTPWUUZMCZUFHK-DTWKUNHWSA-N 0 0 239.275 0.437 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncccc1F ZINC000624688904 342820379 /nfs/dbraw/zinc/82/03/79/342820379.db2.gz WWUCXFFPLMCAAA-DTWKUNHWSA-N 0 0 212.224 0.782 10 0 BCAERN CCC(CC)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000037486404 168393647 /nfs/dbraw/zinc/39/36/47/168393647.db2.gz GOTQTSYSRKQEHW-UHFFFAOYSA-N 0 0 226.280 0.256 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@@H]2CCC[C@H]21 ZINC000378755010 538973902 /nfs/dbraw/zinc/97/39/02/538973902.db2.gz XKIQXIIMRZXHGX-DTWKUNHWSA-N 0 0 211.261 0.951 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@@H]2CCC[C@@H]21 ZINC000378755011 538973940 /nfs/dbraw/zinc/97/39/40/538973940.db2.gz XKIQXIIMRZXHGX-IUCAKERBSA-N 0 0 211.261 0.951 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@H]2CCC[C@H]21 ZINC000378755012 538974034 /nfs/dbraw/zinc/97/40/34/538974034.db2.gz XKIQXIIMRZXHGX-RKDXNWHRSA-N 0 0 211.261 0.951 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@H]2CCC[C@@H]21 ZINC000378755009 538974147 /nfs/dbraw/zinc/97/41/47/538974147.db2.gz XKIQXIIMRZXHGX-BDAKNGLRSA-N 0 0 211.261 0.951 10 0 BCAERN Cc1cc(=O)n(C[C@@H](O)C(C)(C)C)cn1 ZINC000044187552 538987294 /nfs/dbraw/zinc/98/72/94/538987294.db2.gz CZFZGYACPFONFW-SECBINFHSA-N 0 0 210.277 0.959 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@@H]1CCCOC1 ZINC000071024432 361931366 /nfs/dbraw/zinc/93/13/66/361931366.db2.gz ITZLMHXWQZFGIR-RXMQYKEDSA-N 0 0 201.251 0.585 10 0 BCAERN Cc1nnc(Cl)n1[C@H]1CCS(=O)(=O)C1 ZINC000071052881 361936476 /nfs/dbraw/zinc/93/64/76/361936476.db2.gz LWHCRQZQEVETKD-LURJTMIESA-N 0 0 235.696 0.600 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCCC[C@@H]1CO ZINC000379916527 538981287 /nfs/dbraw/zinc/98/12/87/538981287.db2.gz OMQBCUHFNACRQQ-GHMZBOCLSA-N 0 0 237.303 0.550 10 0 BCAERN O=C(NCC[C@]1(O)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000403249163 398291941 /nfs/dbraw/zinc/29/19/41/398291941.db2.gz GWKKMPQOHHDKEB-NOHGZBONSA-N 0 0 239.315 0.690 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12COc1ccccc1C2 ZINC000382010507 539008074 /nfs/dbraw/zinc/00/80/74/539008074.db2.gz MHRQIFHLRPJFGP-JQWIXIFHSA-N 0 0 220.224 0.932 10 0 BCAERN NS(=O)(=O)Cc1c[nH]nc1-c1cccnc1 ZINC000050349621 539010821 /nfs/dbraw/zinc/01/08/21/539010821.db2.gz KBJRWGMVCXSEFE-UHFFFAOYSA-N 0 0 238.272 0.260 10 0 BCAERN CCOc1ccccc1CS(N)(=O)=O ZINC000050350006 539010959 /nfs/dbraw/zinc/01/09/59/539010959.db2.gz KCQHUOQZGOHMOC-UHFFFAOYSA-N 0 0 215.274 0.874 10 0 BCAERN CN1CCc2cc(CS(N)(=O)=O)ccc21 ZINC000050349850 539010966 /nfs/dbraw/zinc/01/09/66/539010966.db2.gz WQBFJEAJMQAKEP-UHFFFAOYSA-N 0 0 226.301 0.467 10 0 BCAERN NN[C@@H](C1CC1)[C@H]1CCCCS1(=O)=O ZINC000097747944 342835903 /nfs/dbraw/zinc/83/59/03/342835903.db2.gz VWCYGGWAIWPPRK-BDAKNGLRSA-N 0 0 218.322 0.196 10 0 BCAERN Cn1nccc1C(=O)C[C@H]1CSCC[NH2+]1 ZINC000226587059 342842468 /nfs/dbraw/zinc/84/24/68/342842468.db2.gz XDMWTGPOAMRLMP-QMMMGPOBSA-N 0 0 225.317 0.698 10 0 BCAERN CC(C)[C@@]1(C(=O)[O-])C[C@H]1C(=O)N1CC[NH2+]CC1 ZINC000725267286 539027008 /nfs/dbraw/zinc/02/70/08/539027008.db2.gz XVVIJKPZVXBDLV-CABZTGNLSA-N 0 0 240.303 0.165 10 0 BCAERN Cc1nn([C@H](C)[C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000710720141 539028091 /nfs/dbraw/zinc/02/80/91/539028091.db2.gz TXUCERRCDCAMCY-VDTYLAMSSA-N 0 0 217.656 0.818 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)CC2)o1 ZINC000062101127 539016075 /nfs/dbraw/zinc/01/60/75/539016075.db2.gz MVAWIAQYFYRKGO-UHFFFAOYSA-N 0 0 208.217 0.418 10 0 BCAERN O=C1CCC[C@@H]1N1CCN(C2CC2)CC1 ZINC000042490774 362003315 /nfs/dbraw/zinc/00/33/15/362003315.db2.gz CESYGTSGBZLZGG-NSHDSACASA-N 0 0 208.305 0.888 10 0 BCAERN CCC(CC)[C@@H](O)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000111655405 168401042 /nfs/dbraw/zinc/40/10/42/168401042.db2.gz LQPBBFGJLHVZRK-UWVGGRQHSA-N 0 0 242.319 0.036 10 0 BCAERN C[C@H]1C[N@@H+]([C@@H](C(=O)[O-])C2CC2)CCC1=O ZINC000229905300 342854615 /nfs/dbraw/zinc/85/46/15/342854615.db2.gz BDSRUJVQCGKRDQ-OIBJUYFYSA-N 0 0 211.261 0.761 10 0 BCAERN Cc1ccc(-n2c(=O)[nH][nH]c2=S)cn1 ZINC000164974296 342861476 /nfs/dbraw/zinc/86/14/76/342861476.db2.gz WAAMPFSNDXLADP-UHFFFAOYSA-N 0 0 208.246 0.553 10 0 BCAERN O=C([O-])/C=C\[NH+]1CCC2(CC1)OCCO2 ZINC000308662896 342861598 /nfs/dbraw/zinc/86/15/98/342861598.db2.gz IUNIEYCRFOHTLH-RJRFIUFISA-N 0 0 213.233 0.424 10 0 BCAERN CC1C[C@H]2C(=O)N(C[C@H]3CO3)C(=O)[C@@H]2C1 ZINC000229997299 342862855 /nfs/dbraw/zinc/86/28/55/342862855.db2.gz CMIVIORIIAWGJS-DJLDLDEBSA-N 0 0 209.245 0.416 10 0 BCAERN COC(=O)/C=C\N1CCC[C@]12CCOC2 ZINC000308980989 342878543 /nfs/dbraw/zinc/87/85/43/342878543.db2.gz KHQAZRRMVFNXCJ-KGHNQEBZSA-N 0 0 211.261 0.928 10 0 BCAERN CC(=O)c1ccc(S(N)(=O)=O)c(F)c1 ZINC000139777185 342864832 /nfs/dbraw/zinc/86/48/32/342864832.db2.gz IFXFMVVSIOQSJP-UHFFFAOYSA-N 0 0 217.221 0.676 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N[C@H]1CCO[C@@H]1C ZINC000134560595 342866032 /nfs/dbraw/zinc/86/60/32/342866032.db2.gz USUGNROWQCYACN-XVMARJQXSA-N 0 0 216.306 0.202 10 0 BCAERN O=C1CSC[C@H]1[C@H]1CCS(=O)(=O)C1 ZINC000134563975 342868231 /nfs/dbraw/zinc/86/82/31/342868231.db2.gz IZFNYHGMGGWFSQ-BQBZGAKWSA-N 0 0 220.315 0.353 10 0 BCAERN C[C@]1(O)CCC[N@H+](C/C=C\C(=O)[O-])CC1 ZINC000308768529 342870028 /nfs/dbraw/zinc/87/00/28/342870028.db2.gz NUPJJHDYQYQGPT-MORRKMRCSA-N 0 0 213.277 0.864 10 0 BCAERN COc1cc([C@H](CCO)NO)ccc1O ZINC000308762708 342870041 /nfs/dbraw/zinc/87/00/41/342870041.db2.gz QUWKISKVBAXWDR-QMMMGPOBSA-N 0 0 213.233 0.803 10 0 BCAERN COc1ccc([C@@H](CCO)NO)cc1O ZINC000308763217 342870134 /nfs/dbraw/zinc/87/01/34/342870134.db2.gz TYEASIQNLQPCHI-MRVPVSSYSA-N 0 0 213.233 0.803 10 0 BCAERN C[C@@H]1OCC[C@@H]1N1C(=S)N=NC1N ZINC000134596110 342872723 /nfs/dbraw/zinc/87/27/23/342872723.db2.gz HQCQHZVXQLKQHP-WHFBIAKZSA-N 0 0 200.267 0.499 10 0 BCAERN CCn1cc(-c2cnc([S@](C)=O)nn2)cn1 ZINC000220040150 398309007 /nfs/dbraw/zinc/30/90/07/398309007.db2.gz UWZANOFKHSUZER-INIZCTEOSA-N 0 0 237.288 0.492 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C(C)(C)C)C1 ZINC000134689393 342877370 /nfs/dbraw/zinc/87/73/70/342877370.db2.gz OKHFWKIAWLOGLX-SNVBAGLBSA-N 0 0 228.336 0.869 10 0 BCAERN COc1ccc([C@H](CO)NO)cc1OC ZINC000308944411 342877375 /nfs/dbraw/zinc/87/73/75/342877375.db2.gz FRTBIYNRIJQCFS-QMMMGPOBSA-N 0 0 213.233 0.716 10 0 BCAERN CCN1CCO[C@H](CNC(=O)CCC(C)=O)C1 ZINC000134706138 342878320 /nfs/dbraw/zinc/87/83/20/342878320.db2.gz GSDCAHLDPGPLFK-LLVKDONJSA-N 0 0 242.319 0.193 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@@]1(C)CC[NH2+]C1 ZINC000134506935 342859493 /nfs/dbraw/zinc/85/94/93/342859493.db2.gz UWUPXCVYUGEIDX-JTQLQIEISA-N 0 0 200.282 0.832 10 0 BCAERN COc1c(Cl)ncnc1N1CCOCC1 ZINC000134735380 342880947 /nfs/dbraw/zinc/88/09/47/342880947.db2.gz YZGAUYGFJAHFLR-UHFFFAOYSA-N 0 0 229.667 0.975 10 0 BCAERN NN[C@@H](c1ccsc1)[C@@H]1COCCO1 ZINC000157272574 344008372 /nfs/dbraw/zinc/00/83/72/344008372.db2.gz ZBGHFQVEBQDUBC-IUCAKERBSA-N 0 0 214.290 0.668 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@H]1CCOC1 ZINC000177335639 229498060 /nfs/dbraw/zinc/49/80/60/229498060.db2.gz FLTGTNVUUAGDSV-NXEZZACHSA-N 0 0 215.293 0.764 10 0 BCAERN NS(=O)(=O)[C@@H]1NCCc2ccccc21 ZINC000060137494 342906040 /nfs/dbraw/zinc/90/60/40/342906040.db2.gz XQIXMQKCQHXOLH-VIFPVBQESA-N 0 0 212.274 0.119 10 0 BCAERN CC(C)[C@H](O)C[N@H+](CC(=O)[O-])C(C)C ZINC000300849925 259327900 /nfs/dbraw/zinc/32/79/00/259327900.db2.gz HAARQLWIRWTZRJ-SECBINFHSA-N 0 0 203.282 0.798 10 0 BCAERN Cc1nnc(CN(C)[C@@H]2CCC[C@@H]2O)o1 ZINC000352657231 398322887 /nfs/dbraw/zinc/32/28/87/398322887.db2.gz FORSMKLHACAUNT-BDAKNGLRSA-N 0 0 211.265 0.723 10 0 BCAERN C[N@@H+]1CCC[C@@]2(CC1)N[C@@H](C(=O)[O-])CS2 ZINC000226597838 342903036 /nfs/dbraw/zinc/90/30/36/342903036.db2.gz LGHAEIGKMGRENZ-PSASIEDQSA-N 0 0 230.333 0.588 10 0 BCAERN Cc1cc(C(=O)NN)ncc1Br ZINC000116232186 342922790 /nfs/dbraw/zinc/92/27/90/342922790.db2.gz APHGCWQZLPAGFO-UHFFFAOYSA-N 0 0 230.065 0.756 10 0 BCAERN CC(C)OCC(C)(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000396338647 398324622 /nfs/dbraw/zinc/32/46/22/398324622.db2.gz BEMPTTIGJGQYIG-VIFPVBQESA-N 0 0 242.319 0.442 10 0 BCAERN CC(C)(C)[C@@H]1CCCN1S(N)(=O)=O ZINC000616609755 398328838 /nfs/dbraw/zinc/32/88/38/398328838.db2.gz HVQSVIBTSUVSNE-ZETCQYMHSA-N 0 0 206.311 0.700 10 0 BCAERN O=CN1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000009873743 398330920 /nfs/dbraw/zinc/33/09/20/398330920.db2.gz XRRWBQREVXJMHR-UHFFFAOYSA-N 0 0 230.271 0.841 10 0 BCAERN NN1CCCN(Cc2cncs2)C1=O ZINC000127697049 398332279 /nfs/dbraw/zinc/33/22/79/398332279.db2.gz CTWSSLNLBJNIDY-UHFFFAOYSA-N 0 0 212.278 0.645 10 0 BCAERN CCc1nnc(CN2C[C@H](C)[C@H](O)C2)n1C ZINC000351817067 136255056 /nfs/dbraw/zinc/25/50/56/136255056.db2.gz UFJIOZARYBSJDD-DTWKUNHWSA-N 0 0 224.308 0.190 10 0 BCAERN O=C([C@@H]1CCCOC1)N1CC[C@H](CCO)C1 ZINC000162402794 349692205 /nfs/dbraw/zinc/69/22/05/349692205.db2.gz YUYZSQSYBFWNDH-GHMZBOCLSA-N 0 0 227.304 0.644 10 0 BCAERN COc1ccc(N2N=C(C(N)=O)CCC2=O)cc1 ZINC000039073026 536713613 /nfs/dbraw/zinc/71/36/13/536713613.db2.gz PJHWHZIWOQKEOS-UHFFFAOYSA-N 0 0 247.254 0.663 10 0 BCAERN CC(C)N(C)S(=O)(=O)Nc1cc[nH]n1 ZINC000042520534 362004626 /nfs/dbraw/zinc/00/46/26/362004626.db2.gz YUODMKAYUKQNAS-UHFFFAOYSA-N 0 0 218.282 0.407 10 0 BCAERN CCn1cc(C(=O)c2ccnn2C)cn1 ZINC000158982548 346911842 /nfs/dbraw/zinc/91/18/42/346911842.db2.gz RSULDGRHAMOSKY-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN COC(=O)c1cccc(N2CCCC2=O)n1 ZINC000260486042 349717168 /nfs/dbraw/zinc/71/71/68/349717168.db2.gz KTDUHYJBNVTZFP-UHFFFAOYSA-N 0 0 220.228 0.995 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1[NH2+]CCCC1(C)C ZINC000235148890 342988276 /nfs/dbraw/zinc/98/82/76/342988276.db2.gz QEEPXAHHSHYADQ-BDAKNGLRSA-N 0 0 242.319 0.696 10 0 BCAERN CC(C)C[C@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000360935185 187217290 /nfs/dbraw/zinc/21/72/90/187217290.db2.gz ASPQJLFEBKWJSR-WDEREUQCSA-N 0 0 229.320 0.888 10 0 BCAERN CON(C)C(=O)[C@]1(C)COC(C)(C)O1 ZINC000117822145 343017999 /nfs/dbraw/zinc/01/79/99/343017999.db2.gz BCZDIKSMYDAMQL-VIFPVBQESA-N 0 0 203.238 0.548 10 0 BCAERN CC(C)(O)C(C)(C)NC(=O)NC1CC1 ZINC000230709009 346916165 /nfs/dbraw/zinc/91/61/65/346916165.db2.gz WOSKVOLFXNFQTM-UHFFFAOYSA-N 0 0 200.282 0.998 10 0 BCAERN CC(=O)N(C)C[C@@H](O)c1ccc(O)cc1 ZINC000011638204 343012493 /nfs/dbraw/zinc/01/24/93/343012493.db2.gz YTQKDQMKUOHZJS-LLVKDONJSA-N 0 0 209.245 0.904 10 0 BCAERN CC(C)(C)OC(=O)N1CCNC[C@@H]1O ZINC000022000541 343032838 /nfs/dbraw/zinc/03/28/38/343032838.db2.gz WUKZUNJGKSNVOO-ZETCQYMHSA-N 0 0 202.254 0.145 10 0 BCAERN Nc1nc(=O)c2sc(Cl)nc2[nH]1 ZINC000022048213 343037515 /nfs/dbraw/zinc/03/75/15/343037515.db2.gz WFZAMWHTSBOQSR-UHFFFAOYSA-N 0 0 202.626 0.615 10 0 in-vitro BCAERN O=S1CCN(C[C@@H]2CCC[C@@H](O)C2)CC1 ZINC000308814170 346922858 /nfs/dbraw/zinc/92/28/58/346922858.db2.gz AOTMOGNLBGYJQC-GHMZBOCLSA-N 0 0 231.361 0.602 10 0 BCAERN CCOC(C)(C)C(=O)N[C@H](CC)C(N)=O ZINC000384156106 343056227 /nfs/dbraw/zinc/05/62/27/343056227.db2.gz UUMUOUHUVCCQKB-SSDOTTSWSA-N 0 0 216.281 0.182 10 0 BCAERN CC(=O)NC1CN(C(=O)Cc2cccc(O)c2)C1 ZINC000191481152 187228983 /nfs/dbraw/zinc/22/89/83/187228983.db2.gz ZWCONEKMEBBWPL-UHFFFAOYSA-N 0 0 248.282 0.282 10 0 BCAERN Nc1cnc2c(C(=O)N3CCCCC3)cnn2c1 ZINC000040543724 187231366 /nfs/dbraw/zinc/23/13/66/187231366.db2.gz DRFOZRVFFUPBTG-UHFFFAOYSA-N 0 0 245.286 0.938 10 0 BCAERN CC1=NN(c2ccc(N)cn2)C(=O)[C@@H]1F ZINC000584880296 343080606 /nfs/dbraw/zinc/08/06/06/343080606.db2.gz MBMRUBCGOZLSCO-MRVPVSSYSA-N 0 0 208.196 0.724 10 0 BCAERN NN=c1[nH]c2ccc(S(N)(=O)=O)cc2s1 ZINC000584880871 343081533 /nfs/dbraw/zinc/08/15/33/343081533.db2.gz JOQCNICBPNUMOB-UHFFFAOYSA-N 0 0 244.301 0.229 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000584883843 343086874 /nfs/dbraw/zinc/08/68/74/343086874.db2.gz QEEFXMJXJCRROZ-SNVBAGLBSA-N 0 0 242.319 0.698 10 0 BCAERN CCOC(=O)[C@]1(C)N[C@H](C)Cc2nc[nH]c21 ZINC000584883900 343087354 /nfs/dbraw/zinc/08/73/54/343087354.db2.gz WFSJCZXHZXGWCO-RDDDGLTNSA-N 0 0 223.276 0.722 10 0 BCAERN C[NH+](C)C[C@H](O)C[C@@]1(C(=O)[O-])CCCOC1 ZINC000309350302 343077425 /nfs/dbraw/zinc/07/74/25/343077425.db2.gz BRLGHGDHWJFPDN-KOLCDFICSA-N 0 0 231.292 0.180 10 0 BCAERN Cc1cccnc1C(=O)N1CCO[C@@H](CO)C1 ZINC000168346301 136267679 /nfs/dbraw/zinc/26/76/79/136267679.db2.gz LRFUMCITVFJHQV-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN COC(=O)c1cc(N)c(N)c2c1OCCO2 ZINC000142214348 343106927 /nfs/dbraw/zinc/10/69/27/343106927.db2.gz RNNKVNDSPXMVGM-UHFFFAOYSA-N 0 0 224.216 0.409 10 0 BCAERN CCOC(=O)CCc1cnc(OC)nc1 ZINC000144489338 343135184 /nfs/dbraw/zinc/13/51/84/343135184.db2.gz RMNCRAGILSCATK-UHFFFAOYSA-N 0 0 210.233 0.981 10 0 BCAERN O=C1CCCCC[C@@H]1N1CCN(CCO)CC1 ZINC000028005417 343141256 /nfs/dbraw/zinc/14/12/56/343141256.db2.gz JPQDXHYQIOBCDX-LBPRGKRZSA-N 0 0 240.347 0.498 10 0 BCAERN Nc1cccc(C(=O)NC2(CO)CC2)c1 ZINC000126300700 343169645 /nfs/dbraw/zinc/16/96/45/343169645.db2.gz ACBQYJBCUHLLFR-UHFFFAOYSA-N 0 0 206.245 0.524 10 0 BCAERN O=C(c1sccc1F)N1CCO[C@@H](CO)C1 ZINC000309207289 136274973 /nfs/dbraw/zinc/27/49/73/136274973.db2.gz CQJRKYGADIEMJV-SSDOTTSWSA-N 0 0 245.275 0.721 10 0 BCAERN CCCN(C(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000134915487 343191845 /nfs/dbraw/zinc/19/18/45/343191845.db2.gz DXFQHUDVLMEFPQ-SECBINFHSA-N 0 0 212.293 0.770 10 0 BCAERN O=c1[nH]cnc2c(Br)[nH]nc21 ZINC000032250401 343231224 /nfs/dbraw/zinc/23/12/24/343231224.db2.gz IGKYPDHJIIUUDP-UHFFFAOYSA-N 0 0 215.010 0.409 10 0 BCAERN C[NH+](C)CCOc1ccc(C(=O)[O-])cc1N ZINC000036225675 187249328 /nfs/dbraw/zinc/24/93/28/187249328.db2.gz XWXBPDJULXKOHK-UHFFFAOYSA-N 0 0 224.260 0.907 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCOC1)[C@H]1CCCO1 ZINC000069345514 136278264 /nfs/dbraw/zinc/27/82/64/136278264.db2.gz GZZCPIRTJANOBQ-IVZWLZJFSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H](NS(=O)(=O)c1c[nH]cn1)[C@@H]1CCCO1 ZINC000069948084 136278302 /nfs/dbraw/zinc/27/83/02/136278302.db2.gz QJDXWTZMWFQLMH-YUMQZZPRSA-N 0 0 245.304 0.256 10 0 BCAERN CNC(=O)O[C@H]1c2cccn2C(=O)N1C ZINC000238299553 343253822 /nfs/dbraw/zinc/25/38/22/343253822.db2.gz VDQXGWSWEXSTQF-ZETCQYMHSA-N 0 0 209.205 0.756 10 0 BCAERN C[C@H]1[C@H](C(N)=O)C(=O)OC12CCCCC2 ZINC000238456721 343257419 /nfs/dbraw/zinc/25/74/19/343257419.db2.gz JVHAXENLFFMZJO-JGVFFNPUSA-N 0 0 211.261 0.984 10 0 BCAERN [NH3+][C@@H](Cc1ccc2nccnc2c1)C(=O)[O-] ZINC000034077038 343264350 /nfs/dbraw/zinc/26/43/50/343264350.db2.gz MTWPFMHLIHLYRI-QMMMGPOBSA-N 0 0 217.228 0.584 10 0 BCAERN COC(=O)C[C@@H](C(=O)OC)C1=CCOCC1 ZINC000145819585 343268748 /nfs/dbraw/zinc/26/87/48/343268748.db2.gz WXCTUANBSNUNBZ-SECBINFHSA-N 0 0 228.244 0.685 10 0 BCAERN CC(C)(O)c1coc(S(N)(=O)=O)c1 ZINC000034381024 343268827 /nfs/dbraw/zinc/26/88/27/343268827.db2.gz RZNNEQHIXCRCKM-UHFFFAOYSA-N 0 0 205.235 0.154 10 0 BCAERN CC(C)[N@H+](CCCC(=O)[O-])CCC(N)=O ZINC000037474399 187251672 /nfs/dbraw/zinc/25/16/72/187251672.db2.gz KMXUIJBSSSSWSL-UHFFFAOYSA-N 0 0 216.281 0.437 10 0 BCAERN CC(=O)NCC[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027821 187254959 /nfs/dbraw/zinc/25/49/59/187254959.db2.gz XTVSKXHCRZBQHT-JTQLQIEISA-N 0 0 228.292 0.452 10 0 BCAERN CC(=O)CC(=O)NCc1ccnc(C)n1 ZINC000038038212 187255280 /nfs/dbraw/zinc/25/52/80/187255280.db2.gz PDIVMTAZYFJAAA-UHFFFAOYSA-N 0 0 207.233 0.380 10 0 BCAERN Cc1cc(=O)n2[nH]c3c(c2n1)CCCN3 ZINC000139296429 343297336 /nfs/dbraw/zinc/29/73/36/343297336.db2.gz ZTWUHXINGUMVNX-UHFFFAOYSA-N 0 0 204.233 0.244 10 0 BCAERN C[C@H]1C(=O)NN=C2COc3ccc(N)cc3N21 ZINC000217631596 343308930 /nfs/dbraw/zinc/30/89/30/343308930.db2.gz PIMFNQUBNRCULP-LURJTMIESA-N 0 0 232.243 0.299 10 0 BCAERN COC(=O)C(=O)N1CCc2sccc2C1 ZINC000165427705 343314031 /nfs/dbraw/zinc/31/40/31/343314031.db2.gz XSUWCVWFNVVTDS-UHFFFAOYSA-N 0 0 225.269 0.806 10 0 BCAERN COCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000070249897 343315903 /nfs/dbraw/zinc/31/59/03/343315903.db2.gz PIKHPMOQUBMPFP-QMMMGPOBSA-N 0 0 215.249 0.187 10 0 BCAERN O=C(c1cnccn1)N1CCC(CO)CC1 ZINC000037896091 343359998 /nfs/dbraw/zinc/35/99/98/343359998.db2.gz VVIFPNBUBAMSAI-UHFFFAOYSA-N 0 0 221.260 0.321 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@H]1CCC[C@H]1O ZINC000060285940 343352951 /nfs/dbraw/zinc/35/29/51/343352951.db2.gz NATDTFZVQDSUIV-RITPCOANSA-N 0 0 215.278 0.114 10 0 BCAERN O=C([O-])/C=C/C(=O)NCCC[NH+]1CCCCC1 ZINC000036137579 187258655 /nfs/dbraw/zinc/25/86/55/187258655.db2.gz SVYVFBNJWQQVCV-AATRIKPKSA-N 0 0 240.303 0.619 10 0 BCAERN C1CO[C@@H](c2nnc3n2NCCS3)C1 ZINC000036153574 187259463 /nfs/dbraw/zinc/25/94/63/187259463.db2.gz DLASOUORFYBNBZ-ZCFIWIBFSA-N 0 0 212.278 0.779 10 0 BCAERN O=C(NCC1(O)CCC1)N1CCSCC1 ZINC000335668815 136312002 /nfs/dbraw/zinc/31/20/02/136312002.db2.gz CXHUGOQBGVJHAS-UHFFFAOYSA-N 0 0 230.333 0.660 10 0 BCAERN COc1ccc2c(c1OC)C(=O)O[C@H]2CO ZINC000147839515 343380792 /nfs/dbraw/zinc/38/07/92/343380792.db2.gz CGWLTUHQCZNQIX-QMMMGPOBSA-N 0 0 224.212 0.908 10 0 BCAERN COC(=O)[C@@H]1Cc2ccc(N)cc2CN1 ZINC000039086920 343381979 /nfs/dbraw/zinc/38/19/79/343381979.db2.gz ZXFARILPUIDWJD-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN CCO[C@H]1CC(C(=O)OC)=CN(C)[C@@H]1O ZINC000039100180 343383487 /nfs/dbraw/zinc/38/34/87/343383487.db2.gz CJZAGZRJYFHBOU-DTWKUNHWSA-N 0 0 215.249 0.102 10 0 BCAERN CCOc1nc(OC)nc(OC)c1C=O ZINC000039099842 343383560 /nfs/dbraw/zinc/38/35/60/343383560.db2.gz MAGOJILRWPRBCB-UHFFFAOYSA-N 0 0 212.205 0.705 10 0 BCAERN O=C1CO[C@H](c2ccc3c(c2)OCCO3)CN1 ZINC000039135117 343386394 /nfs/dbraw/zinc/38/63/94/343386394.db2.gz WFHBIFUKFCENMF-NSHDSACASA-N 0 0 235.239 0.645 10 0 BCAERN Nc1c(NCc2ccccc2)nc[nH]c1=O ZINC000039209648 343387388 /nfs/dbraw/zinc/38/73/88/343387388.db2.gz NTFAJDFIWPNING-UHFFFAOYSA-N 0 0 216.244 0.964 10 0 BCAERN CCN(CCOCCO)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000310237123 343399166 /nfs/dbraw/zinc/39/91/66/343399166.db2.gz RTFFQFMLSPTJAP-ZSBIGDGJSA-N 0 0 241.331 0.890 10 0 BCAERN O=C1CCCC(=O)N1c1ncc(O)cn1 ZINC000221294174 343399493 /nfs/dbraw/zinc/39/94/93/343399493.db2.gz VOEJFIBHOJQKSE-UHFFFAOYSA-N 0 0 207.189 0.226 10 0 BCAERN CC[C@H]1OCC[C@@H]1CN1CCC(=O)C1=O ZINC000234122554 343424635 /nfs/dbraw/zinc/42/46/35/343424635.db2.gz ROAZNIHZOGYAIW-PSASIEDQSA-N 0 0 211.261 0.603 10 0 BCAERN C[C@@H]1CCC[C@H](N(C)S(N)(=O)=O)C1 ZINC000042240559 343432099 /nfs/dbraw/zinc/43/20/99/343432099.db2.gz VRXOIUZGDYJAIP-SFYZADRCSA-N 0 0 206.311 0.700 10 0 BCAERN COC(=O)C(=O)N1Cc2ccccc2C1 ZINC000165479521 343435629 /nfs/dbraw/zinc/43/56/29/343435629.db2.gz NZBVUVOAUPWQKJ-UHFFFAOYSA-N 0 0 205.213 0.702 10 0 BCAERN C[C@H]1CN(C)CCN1C(=O)[C@@]1(O)CCSC1 ZINC000335896379 136359259 /nfs/dbraw/zinc/35/92/59/136359259.db2.gz OCLZJNJGUTYVFU-GXSJLCMTSA-N 0 0 244.360 0.017 10 0 BCAERN CC[C@H](NC(=O)Cn1cnc(N)n1)C(C)C ZINC000042584464 343444366 /nfs/dbraw/zinc/44/43/66/343444366.db2.gz FNMACAXNNVVOEA-QMMMGPOBSA-N 0 0 225.296 0.411 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000616490026 343476640 /nfs/dbraw/zinc/47/66/40/343476640.db2.gz IYTGBPLQHQPCTR-ZDCRXTMVSA-N 0 0 227.304 0.953 10 0 BCAERN Nc1ccc(C(=O)N2CCOCC2)c(F)c1 ZINC000043570426 343477841 /nfs/dbraw/zinc/47/78/41/343477841.db2.gz KOVPTYDORKXRRW-UHFFFAOYSA-N 0 0 224.235 0.880 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cc[nH]n2)CC1 ZINC000616631381 343527154 /nfs/dbraw/zinc/52/71/54/343527154.db2.gz ZMOKIRSRNCUTLU-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1OC(F)(F)F ZINC000616634448 343528028 /nfs/dbraw/zinc/52/80/28/343528028.db2.gz YUYLLQALOVEQBW-YFKPBYRVSA-N 0 0 233.211 0.904 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ncco1 ZINC000616635568 343528402 /nfs/dbraw/zinc/52/84/02/343528402.db2.gz HZODIVZLYKKQRY-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN CC(C)(C)[C@@H]1COCCN1S(C)(=O)=O ZINC000616642956 343529899 /nfs/dbraw/zinc/52/98/99/343529899.db2.gz YWMLUXLDBKXGHH-QMMMGPOBSA-N 0 0 221.322 0.693 10 0 BCAERN COC(=O)[C@@H]1CCOCCN1C(=O)OC ZINC000616657931 343533348 /nfs/dbraw/zinc/53/33/48/343533348.db2.gz MYKWLVVMHAKUCD-ZETCQYMHSA-N 0 0 217.221 0.017 10 0 BCAERN NC(=O)N1CCOC[C@H](OC(F)(F)F)C1 ZINC000616664411 343533417 /nfs/dbraw/zinc/53/34/17/343533417.db2.gz UNZCZQHRILXPSN-RXMQYKEDSA-N 0 0 228.170 0.302 10 0 BCAERN OCCN1CCO[C@H](c2cocn2)CC1 ZINC000616665645 343533419 /nfs/dbraw/zinc/53/34/19/343533419.db2.gz QKXZANHWZVPHIX-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1cnoc1 ZINC000616657834 343533445 /nfs/dbraw/zinc/53/34/45/343533445.db2.gz QNCOWCASUFWVCG-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN Nc1nc2[nH]c3ccc(O)cc3c2c(=O)[nH]1 ZINC000045805381 343534377 /nfs/dbraw/zinc/53/43/77/343534377.db2.gz UDUPRCXVXSXSHU-UHFFFAOYSA-N 0 0 216.200 0.692 10 0 BCAERN Cc1ccc(C(=O)CN2C(=O)CNC2=O)cc1 ZINC000047821349 343566449 /nfs/dbraw/zinc/56/64/49/343566449.db2.gz ZMGWVFODDZWTBV-UHFFFAOYSA-N 0 0 232.239 0.730 10 0 BCAERN COc1nscc1Cn1ccc(N)n1 ZINC000711582670 537782414 /nfs/dbraw/zinc/78/24/14/537782414.db2.gz QCTZLIPMDSTRDU-UHFFFAOYSA-N 0 0 210.262 0.979 10 0 BCAERN CC(C)(C)[C@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469422 187264486 /nfs/dbraw/zinc/26/44/86/187264486.db2.gz ZKMARKJVNUWDAM-NKWVEPMBSA-N 0 0 246.332 0.346 10 0 BCAERN COC(=O)C(=O)N[C@H]1CCOC(C)(C)C1 ZINC000165518877 343607681 /nfs/dbraw/zinc/60/76/81/343607681.db2.gz CZFXKBDBXVPZGD-ZETCQYMHSA-N 0 0 215.249 0.233 10 0 BCAERN COc1nscc1[C@H](O)c1cn[nH]c1 ZINC000712880937 537796563 /nfs/dbraw/zinc/79/65/63/537796563.db2.gz KIVWOHDQNKGJLN-SSDOTTSWSA-N 0 0 211.246 0.957 10 0 BCAERN CC1CCC(CO)(NS(C)(=O)=O)CC1 ZINC000053107972 343643933 /nfs/dbraw/zinc/64/39/33/343643933.db2.gz FETFPLLOSUMRLE-UHFFFAOYSA-N 0 0 221.322 0.477 10 0 BCAERN CCS(=O)(=O)Nc1ccc(OC)nc1 ZINC000036078089 343627208 /nfs/dbraw/zinc/62/72/08/343627208.db2.gz ZXHPGEWUILZVQX-UHFFFAOYSA-N 0 0 216.262 0.852 10 0 BCAERN CNC(=O)[C@@]1(C)CC[N@@H+](/C=C\C(=O)[O-])C1 ZINC000379800581 343629104 /nfs/dbraw/zinc/62/91/04/343629104.db2.gz OAYFBOYFCZPUDS-ATPLWMGHSA-N 0 0 212.249 0.043 10 0 BCAERN CC1(C)C[C@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000722674820 537800833 /nfs/dbraw/zinc/80/08/33/537800833.db2.gz ZFQKPWZKMXUNDP-LURJTMIESA-N 0 0 208.265 0.610 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCc2c[nH]cn2)O1 ZINC000087924151 343665679 /nfs/dbraw/zinc/66/56/79/343665679.db2.gz SHKQKQOBOMJAPF-IONNQARKSA-N 0 0 209.249 0.593 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC(O)CC2)O1 ZINC000087917302 343665835 /nfs/dbraw/zinc/66/58/35/343665835.db2.gz IXNQSOJZRDUHLX-WPRPVWTQSA-N 0 0 213.277 0.537 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)c1ccco1 ZINC000111846468 537800125 /nfs/dbraw/zinc/80/01/25/537800125.db2.gz HKICUATVGXQIAI-ZCFIWIBFSA-N 0 0 210.185 0.841 10 0 BCAERN NCC(=O)c1ccc2sc(=O)[nH]c2c1 ZINC000045237125 187269157 /nfs/dbraw/zinc/26/91/57/187269157.db2.gz NZLDKDMKBXBAFK-UHFFFAOYSA-N 0 0 208.242 0.731 10 0 BCAERN C[C@@H]1CCC[C@@H](C)[NH+]1C[C@@H](N)C(=O)[O-] ZINC000221685750 346953377 /nfs/dbraw/zinc/95/33/77/346953377.db2.gz HYDMRTKBUIJYBO-IWSPIJDZSA-N 0 0 200.282 0.661 10 0 BCAERN C[NH2+][C@](Cn1ccnc1)(C(=O)[O-])C1CC1 ZINC000068943057 537804264 /nfs/dbraw/zinc/80/42/64/537804264.db2.gz FTOOPRHHAZBGHF-JTQLQIEISA-N 0 0 209.249 0.336 10 0 BCAERN Cc1nn(C)c(C)c1-c1cnnc(N)n1 ZINC000045169052 187269482 /nfs/dbraw/zinc/26/94/82/187269482.db2.gz FHAAJKRZNMWLSW-UHFFFAOYSA-N 0 0 204.237 0.471 10 0 BCAERN [NH3+][C@@H](CN1CCc2sccc2C1)C(=O)[O-] ZINC000043699919 343703910 /nfs/dbraw/zinc/70/39/10/343703910.db2.gz WRMBSIQXCWJZJC-QMMMGPOBSA-N 0 0 226.301 0.518 10 0 BCAERN O=C(c1cccs1)N1CCO[C@H](CO)C1 ZINC000088093139 343704833 /nfs/dbraw/zinc/70/48/33/343704833.db2.gz IAYRFRPFJRYYKW-QMMMGPOBSA-N 0 0 227.285 0.581 10 0 BCAERN Cc1cc([N-]S(=O)(=O)C[C@H]2CCC[NH2+]2)on1 ZINC000049632293 187269931 /nfs/dbraw/zinc/26/99/31/187269931.db2.gz KRWNOUQYVVKYES-MRVPVSSYSA-N 0 0 245.304 0.477 10 0 BCAERN CC(C)[C@H](C[NH+](C)C)N1C[C@@H](C(=O)[O-])CC1=O ZINC000049194603 187270093 /nfs/dbraw/zinc/27/00/93/187270093.db2.gz FCFZIRBJQFIAPY-UWVGGRQHSA-N 0 0 242.319 0.506 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)[C@@H](CO)SC ZINC000126098798 343741708 /nfs/dbraw/zinc/74/17/08/343741708.db2.gz HMTUBFYIJYZPGM-DJLDLDEBSA-N 0 0 235.349 0.498 10 0 BCAERN NS(=O)(=O)[C@H]1NCCc2ccccc21 ZINC000060137491 343716099 /nfs/dbraw/zinc/71/60/99/343716099.db2.gz XQIXMQKCQHXOLH-SECBINFHSA-N 0 0 212.274 0.119 10 0 BCAERN CC(C)CCn1c(=O)c(N)cn(C)c1=O ZINC000082614669 537808014 /nfs/dbraw/zinc/80/80/14/537808014.db2.gz SCNSZHLAFBGOFX-UHFFFAOYSA-N 0 0 211.265 0.175 10 0 BCAERN CC(C)(C)c1noc(-c2n[nH]c(N)n2)n1 ZINC000055169905 187272159 /nfs/dbraw/zinc/27/21/59/187272159.db2.gz LYYIXJMYYLKAGG-UHFFFAOYSA-N 0 0 208.225 0.734 10 0 BCAERN COC(=O)c1nnc([C@H]2CCO[C@@H]2C)o1 ZINC000165562526 343746622 /nfs/dbraw/zinc/74/66/22/343746622.db2.gz KJEHARWIMPHWRL-RITPCOANSA-N 0 0 212.205 0.749 10 0 BCAERN NNc1snnc1CSc1nncs1 ZINC000051150663 346963761 /nfs/dbraw/zinc/96/37/61/346963761.db2.gz YOXJBWCUDATVIM-UHFFFAOYSA-N 0 0 246.346 0.968 10 0 BCAERN CCn1ccnc(N2CC=CCN2)c1=O ZINC000624417483 343781414 /nfs/dbraw/zinc/78/14/14/343781414.db2.gz UZKSABRFHQYHBH-UHFFFAOYSA-N 0 0 206.249 0.144 10 0 BCAERN CC(C)(C)[C@H](NC(=O)[C@@H]1CC[NH2+]C1)C(=O)[O-] ZINC000062115696 187273381 /nfs/dbraw/zinc/27/33/81/187273381.db2.gz NYHWZWCTAFLIMZ-HTQZYQBOSA-N 0 0 228.292 0.211 10 0 BCAERN CC(C)([NH3+])C(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501441 187274779 /nfs/dbraw/zinc/27/47/79/187274779.db2.gz JFVBXXGADXPLEC-JGVFFNPUSA-N 0 0 228.292 0.483 10 0 BCAERN CC(=O)N1CCC(n2ccc(N)n2)CC1 ZINC000221289810 346987915 /nfs/dbraw/zinc/98/79/15/346987915.db2.gz VMRCUOAQAWKVQT-UHFFFAOYSA-N 0 0 208.265 0.649 10 0 BCAERN Cc1nn(CCN2CCOC2=O)cc1N ZINC000714535638 537822840 /nfs/dbraw/zinc/82/28/40/537822840.db2.gz AKAKXTORAKRILA-UHFFFAOYSA-N 0 0 210.237 0.226 10 0 BCAERN CCCn1ccc2c(nnc3ncnn32)c1=O ZINC000072466596 187276865 /nfs/dbraw/zinc/27/68/65/187276865.db2.gz FBPIVLVFVZNJOL-UHFFFAOYSA-N 0 0 230.231 0.244 10 0 BCAERN Cc1cc(CN2C[C@@H](F)C[C@H]2CO)on1 ZINC000334300858 343868310 /nfs/dbraw/zinc/86/83/10/343868310.db2.gz VUCGSFWQNCZFGE-IUCAKERBSA-N 0 0 214.240 0.888 10 0 BCAERN CC[C@H](C)NC(=O)Cn1cc(C)c(N)n1 ZINC000069760190 537831921 /nfs/dbraw/zinc/83/19/21/537831921.db2.gz WHKFOKFECCDQOA-QMMMGPOBSA-N 0 0 210.281 0.688 10 0 BCAERN Nc1nn(CC(=O)NCC2CC2)cc1Cl ZINC000069759803 537831935 /nfs/dbraw/zinc/83/19/35/537831935.db2.gz ZRKBTGRPWAZABX-UHFFFAOYSA-N 0 0 228.683 0.645 10 0 BCAERN Nc1nn(CCC(=O)NC2CC2)cc1Cl ZINC000069759721 537833176 /nfs/dbraw/zinc/83/31/76/537833176.db2.gz KDXOBINJQULSJA-UHFFFAOYSA-N 0 0 228.683 0.787 10 0 BCAERN CCc1cc(C(=O)NCC(=O)C(C)C)[nH]n1 ZINC000135149879 343945036 /nfs/dbraw/zinc/94/50/36/343945036.db2.gz XXVKNAKRYHIVEF-UHFFFAOYSA-N 0 0 223.276 0.927 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2cccnc2)C1 ZINC000022168396 343916770 /nfs/dbraw/zinc/91/67/70/343916770.db2.gz ZFQZDRRGNLYTEW-SECBINFHSA-N 0 0 212.274 0.681 10 0 BCAERN CN(C)S(=O)(=O)c1ncccc1F ZINC000234258063 343921560 /nfs/dbraw/zinc/92/15/60/343921560.db2.gz ACYNOEFIZCUYJW-UHFFFAOYSA-N 0 0 204.226 0.471 10 0 BCAERN CCCNC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000135089665 343932480 /nfs/dbraw/zinc/93/24/80/343932480.db2.gz ASQDXLKOWAOBNV-NSHDSACASA-N 0 0 241.335 0.513 10 0 BCAERN C=CC1=C(C(=O)[O-])N2C(=S)[C@@H]([NH3+])[C@@H]2SC1 ZINC000097973785 344041990 /nfs/dbraw/zinc/04/19/90/344041990.db2.gz RNQXYYBYWYFNDA-XRGYYRRGSA-N 0 0 242.325 0.554 10 0 BCAERN O=C1O[C@@H]2O[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000097974012 344042260 /nfs/dbraw/zinc/04/22/60/344042260.db2.gz MEIDXIAKOPACSF-GISOBZBCSA-N 0 0 222.196 0.344 10 0 BCAERN NC(=O)COc1cncc(Br)c1 ZINC000070559799 343952503 /nfs/dbraw/zinc/95/25/03/343952503.db2.gz PFGNQJCXMWTHPS-UHFFFAOYSA-N 0 0 231.049 0.708 10 0 BCAERN CN1CCC(CC(=O)[O-])([NH+](C)C)CC1 ZINC000070822186 343956491 /nfs/dbraw/zinc/95/64/91/343956491.db2.gz KPOHORFYMLYMKG-UHFFFAOYSA-N 0 0 200.282 0.487 10 0 BCAERN Ic1[nH]nc2ncncc12 ZINC000081146027 187281573 /nfs/dbraw/zinc/28/15/73/187281573.db2.gz LUSJXEMIZFYDSZ-UHFFFAOYSA-N 0 0 246.011 0.958 10 0 BCAERN CC(C)(C)[C@H](O)CNc1ccnc(C(N)=O)c1 ZINC000132244960 187286626 /nfs/dbraw/zinc/28/66/26/187286626.db2.gz SOZVSVAGKBAGSJ-SNVBAGLBSA-N 0 0 237.303 0.999 10 0 BCAERN C[C@@H](C[N@@H+]1CCC[C@@](C)(O)C1)C(=O)[O-] ZINC000157454835 344107438 /nfs/dbraw/zinc/10/74/38/344107438.db2.gz VGCUZMIHWCYUNP-WCBMZHEXSA-N 0 0 201.266 0.554 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccncc1F ZINC000641322286 362362463 /nfs/dbraw/zinc/36/24/63/362362463.db2.gz XNJFXVZYBQIGOY-SECBINFHSA-N 0 0 209.224 0.333 10 0 BCAERN Cc1cnc(CNC(=O)C(F)F)cn1 ZINC000235804291 344136033 /nfs/dbraw/zinc/13/60/33/344136033.db2.gz XGDMGLBKRQMSFI-UHFFFAOYSA-N 0 0 201.176 0.666 10 0 BCAERN C[S@@](=O)(=S)OCc1ccc(CO)cc1 ZINC000095935489 187288973 /nfs/dbraw/zinc/28/89/73/187288973.db2.gz QPEGENFRUKPYRV-AWEZNQCLSA-N 0 0 232.326 0.987 10 0 BCAERN CC(=O)SC[C@@]1(O)C[NH+]2CCC1CC2 ZINC000095938322 187289211 /nfs/dbraw/zinc/28/92/11/187289211.db2.gz XHADZQDUODCVBM-JTQLQIEISA-N 0 0 215.318 0.723 10 0 BCAERN O=c1ccc(CO)nn1[C@H]1CCCCO1 ZINC000217049222 344181481 /nfs/dbraw/zinc/18/14/81/344181481.db2.gz MHWGCAJJSBVYAG-SNVBAGLBSA-N 0 0 210.233 0.435 10 0 BCAERN CO[C@@H](Cn1cc(N)ccc1=O)C1CC1 ZINC000400157157 537841322 /nfs/dbraw/zinc/84/13/22/537841322.db2.gz HRYUHDVMIUZXGR-JTQLQIEISA-N 0 0 208.261 0.856 10 0 BCAERN COCCC(=O)Nc1ncc(N)cc1OC ZINC000616572342 344183744 /nfs/dbraw/zinc/18/37/44/344183744.db2.gz KZJXHFNOYLKWGB-UHFFFAOYSA-N 0 0 225.248 0.647 10 0 BCAERN [NH3+]C[C@@H]1CCN(c2nc(C(=O)[O-])co2)C1 ZINC000165884188 344184172 /nfs/dbraw/zinc/18/41/72/344184172.db2.gz OXWGSQILYBBYHP-LURJTMIESA-N 0 0 211.221 0.158 10 0 BCAERN CN(C)c1nc(Cl)nc(-n2ccnc2)n1 ZINC000038975960 344189112 /nfs/dbraw/zinc/18/91/12/344189112.db2.gz OAVFZVFQRWILID-UHFFFAOYSA-N 0 0 224.655 0.777 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)C1CC(C)C1 ZINC000084760452 344197108 /nfs/dbraw/zinc/19/71/08/344197108.db2.gz BIGNNBLYXLXLAH-UDNWOFFPSA-N 0 0 224.304 0.770 10 0 BCAERN COC(=O)Cc1ccc(C(=O)N(C)C)cn1 ZINC000217649182 344204015 /nfs/dbraw/zinc/20/40/15/344204015.db2.gz ZAQMXPNHPFCXBI-UHFFFAOYSA-N 0 0 222.244 0.499 10 0 BCAERN CO[C@@H]1CCN(C2N=NC(=S)N2C)C1 ZINC000234797105 344265337 /nfs/dbraw/zinc/26/53/37/344265337.db2.gz KXBDIVUZKWMJQF-ZCFIWIBFSA-N 0 0 214.294 0.329 10 0 BCAERN NC(=O)c1ccc(N)c(OC2CCC2)n1 ZINC000165985643 344268150 /nfs/dbraw/zinc/26/81/50/344268150.db2.gz BKKXELZFLQYBSQ-UHFFFAOYSA-N 0 0 207.233 0.694 10 0 BCAERN CO[C@@H]1CCCC[C@]12C[NH2+]C[C@@H]2C(=O)[O-] ZINC000234829996 344271507 /nfs/dbraw/zinc/27/15/07/344271507.db2.gz GHBUNTYAJIKSBM-FXPVBKGRSA-N 0 0 213.277 0.866 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)CCCCO ZINC000384945638 344276660 /nfs/dbraw/zinc/27/66/60/344276660.db2.gz FLUDBQNPKKYEIA-ZJUUUORDSA-N 0 0 215.293 0.521 10 0 BCAERN O=C([C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000149422980 347043718 /nfs/dbraw/zinc/04/37/18/347043718.db2.gz BWRNILMKSKUDJL-HTQZYQBOSA-N 0 0 218.274 0.169 10 0 BCAERN O=C([C@H]1CC(F)(F)CN1)N1C[C@@H]2COC[C@@H]2C1 ZINC000634774457 344293495 /nfs/dbraw/zinc/29/34/95/344293495.db2.gz SEYIMTZYITUCAH-HRDYMLBCSA-N 0 0 246.257 0.088 10 0 BCAERN NCc1nnc(N[C@@H]2CCSC2)o1 ZINC000236280175 344330824 /nfs/dbraw/zinc/33/08/24/344330824.db2.gz GTVCUIQMNCRIFI-RXMQYKEDSA-N 0 0 200.267 0.446 10 0 BCAERN C[C@@H]1CO[C@@H](CO)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251768610 344334744 /nfs/dbraw/zinc/33/47/44/344334744.db2.gz MFSMPGMMQHQQNQ-RMPHRYRLSA-N 0 0 239.315 0.641 10 0 BCAERN Cn1c(C=O)c(Br)cc1C(N)=O ZINC000072797079 344355709 /nfs/dbraw/zinc/35/57/09/344355709.db2.gz URQCNIJEKZLUNM-UHFFFAOYSA-N 0 0 231.049 0.699 10 0 BCAERN Nc1cc(NC[C@H](O)C(F)F)ncn1 ZINC000236343180 344355786 /nfs/dbraw/zinc/35/57/86/344355786.db2.gz FTVKVXCNGWYCSP-BYPYZUCNSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1cc(N2CCCNC(=O)C2)sn1 ZINC000236345561 344356267 /nfs/dbraw/zinc/35/62/67/344356267.db2.gz UQMJARNOIBHEAG-UHFFFAOYSA-N 0 0 212.278 0.052 10 0 BCAERN CSCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000600582816 344303596 /nfs/dbraw/zinc/30/35/96/344303596.db2.gz AWJPVNUVVRHLBI-YUMQZZPRSA-N 0 0 219.306 0.006 10 0 BCAERN COc1c(C)c(C)ccc1S(N)(=O)=O ZINC000234847260 344310179 /nfs/dbraw/zinc/31/01/79/344310179.db2.gz VSGYOIIYGLHGRI-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN COC(=O)c1nccc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000150080680 344429252 /nfs/dbraw/zinc/42/92/52/344429252.db2.gz BVAFEOVPJQHLHQ-HTQZYQBOSA-N 0 0 237.259 0.853 10 0 BCAERN COC(=O)c1nccc(N[C@H]2CCO[C@H]2C)n1 ZINC000150081294 344429332 /nfs/dbraw/zinc/42/93/32/344429332.db2.gz BVAFEOVPJQHLHQ-YUMQZZPRSA-N 0 0 237.259 0.853 10 0 BCAERN CC(=O)OCc1ccc2[nH]c(=O)[nH]c(=O)c2n1 ZINC000098177514 187290768 /nfs/dbraw/zinc/29/07/68/187290768.db2.gz HLCUZMZKPSOEAI-UHFFFAOYSA-N 0 0 235.199 0.499 10 0 BCAERN CC(C)C(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000011638408 344396007 /nfs/dbraw/zinc/39/60/07/344396007.db2.gz CNBKXHAUOZAFRU-ZETCQYMHSA-N 0 0 203.263 0.069 10 0 BCAERN COC[C@H](O)CN(C)c1cc(C)ncn1 ZINC000042516647 344456457 /nfs/dbraw/zinc/45/64/57/344456457.db2.gz NDLCUBBIXFWBEK-SECBINFHSA-N 0 0 211.265 0.229 10 0 BCAERN CCOC(=O)c1sc(=N)n(N)c1C ZINC000306858926 344460642 /nfs/dbraw/zinc/46/06/42/344460642.db2.gz DRFOJGMQWJVICK-UHFFFAOYSA-N 0 0 201.251 0.228 10 0 BCAERN C[C@@H](C[NH3+])Nc1nc[n-]c(=O)c1Br ZINC000166064080 344468768 /nfs/dbraw/zinc/46/87/68/344468768.db2.gz LORQOHWGQGUGSK-BYPYZUCNSA-N 0 0 247.096 0.292 10 0 BCAERN [NH3+][C@@H]1CC[C@H]2CN(C(=O)c3ncccc3O)C[C@H]12 ZINC000381171992 344482538 /nfs/dbraw/zinc/48/25/38/344482538.db2.gz LOGZLGRFKMLNSE-LPEHRKFASA-N 0 0 247.298 0.597 10 0 BCAERN CC(CO)(CO)Nc1nc2ccccc2[nH]1 ZINC000103277856 187291446 /nfs/dbraw/zinc/29/14/46/187291446.db2.gz DXHFYBQVWQJWAA-UHFFFAOYSA-N 0 0 221.260 0.718 10 0 BCAERN CN(C)C(=O)CN1CC[C@@H](Oc2cccnc2)C1 ZINC000152344030 344523633 /nfs/dbraw/zinc/52/36/33/344523633.db2.gz CCGKIBSIUCMLLT-GFCCVEGCSA-N 0 0 249.314 0.623 10 0 BCAERN C[C@@]1(O)CCC[N@H+](C/C=C/C(=O)[O-])CC1 ZINC000230357900 344537204 /nfs/dbraw/zinc/53/72/04/344537204.db2.gz NUPJJHDYQYQGPT-JRBALWBOSA-N 0 0 213.277 0.864 10 0 BCAERN CN1CC(=O)N(C[C@H](O)C(C)(C)C)C1=O ZINC000044186010 344537922 /nfs/dbraw/zinc/53/79/22/344537922.db2.gz WEXWKWXPDFSPSW-ZETCQYMHSA-N 0 0 214.265 0.287 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(N)=S)C1 ZINC000227580037 344539723 /nfs/dbraw/zinc/53/97/23/344539723.db2.gz DXARSTGBAPXMBX-NKWVEPMBSA-N 0 0 216.306 0.458 10 0 BCAERN CCCn1c(=O)[nH]cc(Br)c1=O ZINC000220678337 344565886 /nfs/dbraw/zinc/56/58/86/344565886.db2.gz SHZGMELTNWMPKC-UHFFFAOYSA-N 0 0 233.065 0.709 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)[C@@H]1CCOC1 ZINC000158233441 344568628 /nfs/dbraw/zinc/56/86/28/344568628.db2.gz RHUIPRLWQJWFOG-NXEZZACHSA-N 0 0 213.277 0.049 10 0 BCAERN CCOC(=O)Cc1cncc(N)c1C#N ZINC000396059501 344592702 /nfs/dbraw/zinc/59/27/02/344592702.db2.gz QJAHSFVIOWWYPH-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1ncc(N)cc1C#N ZINC000396060967 344592846 /nfs/dbraw/zinc/59/28/46/344592846.db2.gz SNVFOSKIBQLEDY-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN O=c1cc(Nc2cccc(F)c2)[nH]c(=O)[nH]1 ZINC000000169550 344587710 /nfs/dbraw/zinc/58/77/10/344587710.db2.gz IZBMLTLEUNXCRL-UHFFFAOYSA-N 0 0 221.191 0.946 10 0 BCAERN CCOC(=O)Cc1cnc(C#N)c(N)c1 ZINC000396056001 344589297 /nfs/dbraw/zinc/58/92/97/344589297.db2.gz LEOKXTYFQKYXAZ-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COC(=O)c1ccc(C=O)c(C#N)c1O ZINC000396135564 344613212 /nfs/dbraw/zinc/61/32/12/344613212.db2.gz IRJASADNPYTZQD-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1c(CO)ccc(F)c1C#N ZINC000396140731 344615409 /nfs/dbraw/zinc/61/54/09/344615409.db2.gz BMMODTXRYYLHRO-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1ccc(F)c(CO)c1C#N ZINC000396140851 344615510 /nfs/dbraw/zinc/61/55/10/344615510.db2.gz CARFHRXTGPFARS-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1c(F)ccc(C#N)c1CO ZINC000396144344 344617518 /nfs/dbraw/zinc/61/75/18/344617518.db2.gz ORKRFMNEVIQWLE-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1cc(F)c(C#N)cc1CO ZINC000396144448 344617643 /nfs/dbraw/zinc/61/76/43/344617643.db2.gz PNLVQYJUARKBFB-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)Cn1c2c(ccc1=O)CCC2 ZINC000127689282 344600541 /nfs/dbraw/zinc/60/05/41/344600541.db2.gz BUGYPFQJJXVJIA-UHFFFAOYSA-N 0 0 207.229 0.510 10 0 BCAERN Cc1cc(C)c([N+](=O)[O-])c(S(N)(=O)=O)c1 ZINC000396102611 344602702 /nfs/dbraw/zinc/60/27/02/344602702.db2.gz WRHVQQLTKBFGIF-UHFFFAOYSA-N 0 0 230.245 0.859 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc(N)nc2)C[C@@H](C)O1 ZINC000050201131 344656562 /nfs/dbraw/zinc/65/65/62/344656562.db2.gz FUIGUCOOPUDYPX-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN CCNC(=O)NC1CCS(=O)CC1 ZINC000127805839 344657067 /nfs/dbraw/zinc/65/70/67/344657067.db2.gz RUXROLRFOIPSKC-UHFFFAOYSA-N 0 0 204.295 0.217 10 0 BCAERN CNC(=O)C1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000381997551 347063340 /nfs/dbraw/zinc/06/33/40/347063340.db2.gz OKEYCOZIDHOLEF-AYMMMOKOSA-N 0 0 222.288 0.237 10 0 BCAERN CCOC(=O)c1c(N)cc(C#N)cc1N ZINC000396150666 344623638 /nfs/dbraw/zinc/62/36/38/344623638.db2.gz JVVVVONUFWRULS-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN CCOC(=O)c1ccc(C#N)c(N)c1N ZINC000396152764 344625160 /nfs/dbraw/zinc/62/51/60/344625160.db2.gz MVVZZHDALHHITF-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1ccc(O)c(C#N)c1C=O ZINC000396153472 344625675 /nfs/dbraw/zinc/62/56/75/344625675.db2.gz CFLKVQALFXNLHY-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN COC(=O)Cc1c(N)ccc(C#N)c1N ZINC000396157854 344628885 /nfs/dbraw/zinc/62/88/85/344628885.db2.gz UQEXMUOJQXQCOW-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)[C@@H]1CCCN1c1ccncn1 ZINC000050070761 344634121 /nfs/dbraw/zinc/63/41/21/344634121.db2.gz KKCGDQQQNXMHLE-QMMMGPOBSA-N 0 0 207.233 0.618 10 0 BCAERN CCOC(=O)c1cc(N)cc(N)c1C#N ZINC000396167991 344637428 /nfs/dbraw/zinc/63/74/28/344637428.db2.gz WVYXFQMAKZDGJY-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)c1cccc2c1C(=O)NCC2 ZINC000221287243 344720373 /nfs/dbraw/zinc/72/03/73/344720373.db2.gz YUSNXRYVXBARJL-UHFFFAOYSA-N 0 0 205.213 0.759 10 0 BCAERN Nc1nnc(Cl)cc1N1CCOCC1 ZINC000117208701 344741960 /nfs/dbraw/zinc/74/19/60/344741960.db2.gz MWPKSEGTDMNXII-UHFFFAOYSA-N 0 0 214.656 0.549 10 0 BCAERN Cc1ccc(N)cc1C(=O)O[C@@H](C)C(N)=O ZINC000041048023 178708245 /nfs/dbraw/zinc/70/82/45/178708245.db2.gz HNPBXAWWMKPUOH-ZETCQYMHSA-N 0 0 222.244 0.608 10 0 BCAERN Cc1ccc(N)cc1C(=O)NC[C@H](C)O ZINC000041031942 178706435 /nfs/dbraw/zinc/70/64/35/178706435.db2.gz HGRSNHZJKRQDTM-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN C[C@@H]1C(=O)NCCN1c1ccnc(F)c1 ZINC000227644016 344710588 /nfs/dbraw/zinc/71/05/88/344710588.db2.gz IQJXQTLBBINIJQ-SSDOTTSWSA-N 0 0 209.224 0.545 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccnc(C)n2)c1 ZINC000117815019 344757144 /nfs/dbraw/zinc/75/71/44/344757144.db2.gz LSVCVHOGILLDMZ-UHFFFAOYSA-N 0 0 245.286 0.720 10 0 BCAERN CS(=O)(=O)c1ncc(N)cc1Cl ZINC000235065629 344760260 /nfs/dbraw/zinc/76/02/60/344760260.db2.gz FVDLPBOSEHBYRP-UHFFFAOYSA-N 0 0 206.654 0.721 10 0 BCAERN CS(=O)(=O)CC(=O)Nc1ccnc(Cl)c1 ZINC000235077705 344765113 /nfs/dbraw/zinc/76/51/13/344765113.db2.gz WRCAMUUYRKKOPU-UHFFFAOYSA-N 0 0 248.691 0.718 10 0 BCAERN Cc1ccc(N)cc1O[C@H](C)C(=O)NC(N)=O ZINC000035678086 178709436 /nfs/dbraw/zinc/70/94/36/178709436.db2.gz PLQXFSCXEVJZIS-SSDOTTSWSA-N 0 0 237.259 0.539 10 0 BCAERN Cc1ccc(N2CCNC(=O)CC2)c(N)c1 ZINC000062100396 178713535 /nfs/dbraw/zinc/71/35/35/178713535.db2.gz JMDLIWMZNMXQLO-UHFFFAOYSA-N 0 0 219.288 0.904 10 0 BCAERN C[C@@H]([NH2+]C[C@H]1CCCCN1C)C(=O)[O-] ZINC000044562853 187293098 /nfs/dbraw/zinc/29/30/98/187293098.db2.gz UCILSSJPRVNELW-RKDXNWHRSA-N 0 0 200.282 0.533 10 0 BCAERN CCOC(=O)c1ccc(C(=O)OCC)nn1 ZINC000136847786 347084138 /nfs/dbraw/zinc/08/41/38/347084138.db2.gz ZMYKJBRAQSFUON-UHFFFAOYSA-N 0 0 224.216 0.830 10 0 BCAERN CNC(=O)CCn1cnc(Cl)cc1=O ZINC000166251568 344822024 /nfs/dbraw/zinc/82/20/24/344822024.db2.gz WLFFYHVWIAGSNS-UHFFFAOYSA-N 0 0 215.640 0.033 10 0 BCAERN CN(C)S(=O)(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000077614664 344823153 /nfs/dbraw/zinc/82/31/53/344823153.db2.gz AMWJMVCCKOBYSQ-VHSXEESVSA-N 0 0 248.348 0.436 10 0 BCAERN COC1CC(C(=O)NC2CC(CO)C2)C1 ZINC000628157112 344851310 /nfs/dbraw/zinc/85/13/10/344851310.db2.gz VIYICSCXAQLCLZ-UHFFFAOYSA-N 0 0 213.277 0.299 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCCC[C@H]1O ZINC000179449010 537866183 /nfs/dbraw/zinc/86/61/83/537866183.db2.gz LYHCQCIFPYGYTA-DTWKUNHWSA-N 0 0 215.293 0.831 10 0 BCAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)cc1N ZINC000135703368 344854049 /nfs/dbraw/zinc/85/40/49/344854049.db2.gz FASQCSVRSZQIPL-SSDOTTSWSA-N 0 0 215.278 0.133 10 0 BCAERN C1=CC[C@@H]2CN(c3ccc4nnnn4n3)C[C@@H]2C1 ZINC000078372171 344856162 /nfs/dbraw/zinc/85/61/62/344856162.db2.gz JEXYRQGPJQSOOC-AOOOYVTPSA-N 0 0 242.286 0.922 10 0 BCAERN C[C@@H](O)C(=O)c1c(Br)nnn1C ZINC000235260262 344860505 /nfs/dbraw/zinc/86/05/05/344860505.db2.gz ZLCDUFJPJMLXSC-GSVOUGTGSA-N 0 0 234.053 0.141 10 0 BCAERN Cc1ccc(NCCS(N)(=O)=O)cc1N ZINC000061701260 178758226 /nfs/dbraw/zinc/75/82/26/178758226.db2.gz MJSXYHPDWJQVOR-UHFFFAOYSA-N 0 0 229.305 0.278 10 0 BCAERN NC(=O)Cn1c(=O)cc(Cl)nc1C1CC1 ZINC000166371490 344876406 /nfs/dbraw/zinc/87/64/06/344876406.db2.gz ZTTFOTAMFIWPLU-UHFFFAOYSA-N 0 0 227.651 0.259 10 0 BCAERN CC(C)(C(N)=S)C(=O)Nc1nnns1 ZINC000166369857 344876436 /nfs/dbraw/zinc/87/64/36/344876436.db2.gz NPCCVGPNFKZCGC-UHFFFAOYSA-N 0 0 231.306 0.184 10 0 BCAERN Cc1cn([C@@H](C)C(=O)NC(C)C)nc1N ZINC000069760348 537871954 /nfs/dbraw/zinc/87/19/54/537871954.db2.gz NTQYOCULOBBKAN-QMMMGPOBSA-N 0 0 210.281 0.859 10 0 BCAERN CCO[C@@H]1CC2(CC[C@H]1O)OCCO2 ZINC000044193235 344904512 /nfs/dbraw/zinc/90/45/12/344904512.db2.gz YMLCALXTKBTHJI-RKDXNWHRSA-N 0 0 202.250 0.679 10 0 BCAERN C[C@H](NN)c1c(Br)nnn1C ZINC000235508536 344927408 /nfs/dbraw/zinc/92/74/08/344927408.db2.gz KEFBIMIWECARLS-VKHMYHEASA-N 0 0 220.074 0.102 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CC1(C)C)C(N)=S ZINC000235503722 344927611 /nfs/dbraw/zinc/92/76/11/344927611.db2.gz FGKWKUUSAVNURD-WDSKDSINSA-N 0 0 200.307 0.823 10 0 BCAERN CC(=O)NCCC(=O)NOCc1ccccc1 ZINC000061509101 344952833 /nfs/dbraw/zinc/95/28/33/344952833.db2.gz LBMPWGLDIHMCER-UHFFFAOYSA-N 0 0 236.271 0.761 10 0 BCAERN COC(=O)[C@H](N)Cn1cc(Cl)c(C)n1 ZINC000070704295 537880242 /nfs/dbraw/zinc/88/02/42/537880242.db2.gz RDVWZHSIDMKLMV-SSDOTTSWSA-N 0 0 217.656 0.345 10 0 BCAERN C[C@@H](O)CN(C)c1nc(Cl)nc(Cl)n1 ZINC000061519182 344955321 /nfs/dbraw/zinc/95/53/21/344955321.db2.gz JJWOHMTZGOENOB-SCSAIBSYSA-N 0 0 237.090 0.995 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)Cc1cn(C)nn1 ZINC000235613324 344955373 /nfs/dbraw/zinc/95/53/73/344955373.db2.gz XNMNJAFNKGTOID-APPZFPTMSA-N 0 0 209.249 0.352 10 0 BCAERN C[NH2+][C@H](Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704364 537880391 /nfs/dbraw/zinc/88/03/91/537880391.db2.gz OBLOHKNZVLATHI-SSDOTTSWSA-N 0 0 217.656 0.518 10 0 BCAERN Cc1c(Cl)cnn1CC[C@@H]([NH3+])C(=O)[O-] ZINC000070704608 537880680 /nfs/dbraw/zinc/88/06/80/537880680.db2.gz HMSCDZXGFKCBLJ-SSDOTTSWSA-N 0 0 217.656 0.647 10 0 BCAERN CC[NH2+][C@H](CCn1ccc(C)n1)C(=O)[O-] ZINC000070686608 537877814 /nfs/dbraw/zinc/87/78/14/537877814.db2.gz ZIMPORLTQRUASA-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN C[NH2+][C@](C)(CCn1ccc(C)n1)C(=O)[O-] ZINC000070686630 537878129 /nfs/dbraw/zinc/87/81/29/537878129.db2.gz AGPHKPSTIYVQTK-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN CCC[NH2+][C@@H](Cn1ccc(C)n1)C(=O)[O-] ZINC000070686646 537878828 /nfs/dbraw/zinc/87/88/28/537878828.db2.gz FHJCWBQZROQYEO-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN C[C@H](O)C[S@@](=O)c1ccc(F)cc1N ZINC000235553954 344939983 /nfs/dbraw/zinc/93/99/83/344939983.db2.gz FRAMREGPCWURKF-DXRPGJJCSA-N 0 0 217.265 0.896 10 0 BCAERN CC[NH2+][C@](C)(Cn1ccc(C)n1)C(=O)[O-] ZINC000070686436 537879388 /nfs/dbraw/zinc/87/93/88/537879388.db2.gz WKNUNZOIWFEHIE-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN CN[C@@](C)(Cn1ccc(C)n1)C(=O)OC ZINC000070686317 537879541 /nfs/dbraw/zinc/87/95/41/537879541.db2.gz BXGLVSNIDQZJTJ-JTQLQIEISA-N 0 0 211.265 0.343 10 0 BCAERN C[C@@H](c1ccccn1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000247960376 344990935 /nfs/dbraw/zinc/99/09/35/344990935.db2.gz DIVQVSIIZCONJF-ONGXEEELSA-N 0 0 235.287 0.501 10 0 BCAERN CC1(C)C[C@H]1CNC(=O)C1([NH3+])CCOCC1 ZINC000229216451 187299367 /nfs/dbraw/zinc/29/93/67/187299367.db2.gz PBMJVCRCFSFSOS-VIFPVBQESA-N 0 0 226.320 0.657 10 0 BCAERN OC[C@@H]1COCCN1c1ccnc(Cl)c1 ZINC000227689057 345045749 /nfs/dbraw/zinc/04/57/49/345045749.db2.gz CZKIBXSKRUJMCB-SECBINFHSA-N 0 0 228.679 0.933 10 0 BCAERN Nc1cn(C[C@@H]2CC[C@H](C3CC3)O2)nn1 ZINC000715455234 537885073 /nfs/dbraw/zinc/88/50/73/537885073.db2.gz BFQMUPREMTYBIC-DTWKUNHWSA-N 0 0 208.265 0.818 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(F)cc1O ZINC000044329787 345025893 /nfs/dbraw/zinc/02/58/93/345025893.db2.gz LFPAPUYDDHTHPB-QMMMGPOBSA-N 0 0 213.208 0.574 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ccncc2F)C1 ZINC000641572183 362509602 /nfs/dbraw/zinc/50/96/02/362509602.db2.gz TYZVXPISWSSACT-IUCAKERBSA-N 0 0 226.251 0.807 10 0 BCAERN O=C1CN(c2ccnc(Cl)c2)CC(=O)N1 ZINC000227688049 345044063 /nfs/dbraw/zinc/04/40/63/345044063.db2.gz GWOYNAJEFQRRAL-UHFFFAOYSA-N 0 0 225.635 0.198 10 0 BCAERN CCc1cnn(CC[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000402016315 537888129 /nfs/dbraw/zinc/88/81/29/537888129.db2.gz MXISUIFCSVQUKI-SNVBAGLBSA-N 0 0 211.265 0.638 10 0 BCAERN COCC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000155348129 345078635 /nfs/dbraw/zinc/07/86/35/345078635.db2.gz PQXMMIBTVOSVGE-ZJUUUORDSA-N 0 0 214.309 0.478 10 0 BCAERN CCOC(=O)[C@H](N)Cn1cc(CC)cn1 ZINC000402001389 537888686 /nfs/dbraw/zinc/88/86/86/537888686.db2.gz DXAKCWZPDSRSDX-SECBINFHSA-N 0 0 211.265 0.336 10 0 BCAERN COC(=O)[C@H](N)Cn1cc(C2CC2)cn1 ZINC000401993994 537889230 /nfs/dbraw/zinc/88/92/30/537889230.db2.gz AJFHCSGGCUKSMP-SECBINFHSA-N 0 0 209.249 0.261 10 0 BCAERN C[N@@H+]1CCC[C@H](Cn2nn[n-]c2=S)C1 ZINC000044538342 345112795 /nfs/dbraw/zinc/11/27/95/345112795.db2.gz CVSFELNGBAEPEP-ZETCQYMHSA-N 0 0 213.310 0.304 10 0 BCAERN CCOC(=O)c1noc(C(C)(C)O)n1 ZINC000720860119 537890656 /nfs/dbraw/zinc/89/06/56/537890656.db2.gz DZRKZYZCGKVEBM-UHFFFAOYSA-N 0 0 200.194 0.474 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)Cc1cn(C)nn1 ZINC000235682211 345171921 /nfs/dbraw/zinc/17/19/21/345171921.db2.gz XNMNJAFNKGTOID-VXNVDRBHSA-N 0 0 209.249 0.352 10 0 BCAERN OC[C@H](O)CSCc1ccns1 ZINC000603326525 349924197 /nfs/dbraw/zinc/92/41/97/349924197.db2.gz BJOIHZVIMHNZPW-LURJTMIESA-N 0 0 205.304 0.730 10 0 BCAERN NS(=O)(=O)c1occc1-c1ccncc1 ZINC000675054425 537894629 /nfs/dbraw/zinc/89/46/29/537894629.db2.gz QGCNXDQKJPKTCA-UHFFFAOYSA-N 0 0 224.241 0.989 10 0 BCAERN N#Cc1cnc(OC(F)(F)F)cc1C(N)=O ZINC000390209989 345286284 /nfs/dbraw/zinc/28/62/84/345286284.db2.gz UTYPHBUCPCZNSH-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN CNc1cc(NCC(F)F)nc(N)n1 ZINC000148228554 345355036 /nfs/dbraw/zinc/35/50/36/345355036.db2.gz XIJAFYMFPJNVKU-UHFFFAOYSA-N 0 0 203.196 0.778 10 0 BCAERN COC[C@]1(C(C)C)NC(=S)NC1=O ZINC000133291008 345368193 /nfs/dbraw/zinc/36/81/93/345368193.db2.gz LLKPNRYWYXWWFY-MRVPVSSYSA-N 0 0 202.279 0.443 10 0 BCAERN C[C@@H]1C[C@]2(CCO1)NC(=S)NC2=O ZINC000133289247 345368379 /nfs/dbraw/zinc/36/83/79/345368379.db2.gz RDFLIIDVDILDNN-XRGYYRRGSA-N 0 0 200.263 0.340 10 0 BCAERN CN=C1NC(=O)[C@H](c2ccc(C)s2)N1 ZINC000133524473 345378070 /nfs/dbraw/zinc/37/80/70/345378070.db2.gz BUIFHBHMXKEIGQ-ZETCQYMHSA-N 0 0 209.274 0.803 10 0 BCAERN O=C([O-])[C@H](C1CC1)[N@@H+]1CCCC2(C1)OCCO2 ZINC000134233602 345405141 /nfs/dbraw/zinc/40/51/41/345405141.db2.gz GGEJFVKXEURPLW-JTQLQIEISA-N 0 0 241.287 0.689 10 0 BCAERN O=C(c1cccs1)N1CCO[C@@H](CO)C1 ZINC000088093140 133546679 /nfs/dbraw/zinc/54/66/79/133546679.db2.gz IAYRFRPFJRYYKW-MRVPVSSYSA-N 0 0 227.285 0.581 10 0 BCAERN O=C(N[C@H]1CCOC1)N1CCn2ccnc2C1 ZINC000159469695 345436949 /nfs/dbraw/zinc/43/69/49/345436949.db2.gz GVYHOVKMSYAUEE-VIFPVBQESA-N 0 0 236.275 0.197 10 0 BCAERN NN[C@H]([C@H]1CCOC1)C1CCOCC1 ZINC000229118599 345438473 /nfs/dbraw/zinc/43/84/73/345438473.db2.gz YUWTUIGWJQMIRU-UWVGGRQHSA-N 0 0 200.282 0.281 10 0 BCAERN C[C@H](C(=O)[O-])[NH+]1C[C@H](C)N(C)[C@@H](C)C1 ZINC000228816480 345400032 /nfs/dbraw/zinc/40/00/32/345400032.db2.gz WKMBRGQNSFKQDU-XHNCKOQMSA-N 0 0 200.282 0.484 10 0 BCAERN CC(C)[C@H]1NC(=O)[C@H](C(C)(C)C)NC1=O ZINC000082960363 290753828 /nfs/dbraw/zinc/75/38/28/290753828.db2.gz VURRRCSZDGSKAF-HTQZYQBOSA-N 0 0 212.293 0.672 10 0 biogenic,in-vitro BCAERN CCCC[C@@H]1OC(=O)C2=C1CC[C@@H](O)[C@@H]2O ZINC000013380507 290753834 /nfs/dbraw/zinc/75/38/34/290753834.db2.gz AXRIHSJZHOTGAE-YWVKMMECSA-N 0 0 226.272 0.914 10 0 biogenic,in-vitro BCAERN Cn1cnnc1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000249922985 362588844 /nfs/dbraw/zinc/58/88/44/362588844.db2.gz ZECNRVKEQNTWMV-GHMZBOCLSA-N 0 0 236.319 0.959 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@H]2O)nn1C ZINC000080979986 345457375 /nfs/dbraw/zinc/45/73/75/345457375.db2.gz PAVOJTUISCRJLX-GXSJLCMTSA-N 0 0 237.303 0.619 10 0 BCAERN CC(=O)N1CC[NH+]([C@@H](C(=O)[O-])C(C)C)CC1 ZINC000011799457 187305236 /nfs/dbraw/zinc/30/52/36/187305236.db2.gz IZDBPYVXMBXARY-SNVBAGLBSA-N 0 0 228.292 0.260 10 0 BCAERN C[S@@](=O)CCNc1nsnc1Cl ZINC000229267188 345470017 /nfs/dbraw/zinc/47/00/17/345470017.db2.gz KDEWDCVOLCLXTN-GFCCVEGCSA-N 0 0 225.726 0.982 10 0 BCAERN COC(=O)[C@H](O)Cc1ccc(OC)c(O)c1 ZINC000095099398 290754784 /nfs/dbraw/zinc/75/47/84/290754784.db2.gz WCBOPUJMJSLEMZ-SECBINFHSA-N 0 0 226.228 0.477 10 0 biogenic,in-vitro BCAERN CCOC(=O)CCC(=O)N[C@H](C)COC ZINC000070199539 345477049 /nfs/dbraw/zinc/47/70/49/345477049.db2.gz JSZIRDIZTUKPOJ-MRVPVSSYSA-N 0 0 217.265 0.481 10 0 BCAERN CC[C@@H]1CC[C@@H]([NH3+])[C@H](S(C)(=O)=O)C1 ZINC000054929995 345562769 /nfs/dbraw/zinc/56/27/69/345562769.db2.gz PDCNSNJGVHXDDD-IWSPIJDZSA-N 0 0 205.323 0.937 10 0 BCAERN Cc1ccnc(NC[C@@H](C)[S@](C)=O)n1 ZINC000159863936 345572728 /nfs/dbraw/zinc/57/27/28/345572728.db2.gz YVNSYIQFJWZIGY-XLKFXECMSA-N 0 0 213.306 0.964 10 0 BCAERN Cc1ccnc(NC[C@@H](C)[S@@](C)=O)n1 ZINC000159864231 345573169 /nfs/dbraw/zinc/57/31/69/345573169.db2.gz YVNSYIQFJWZIGY-CLAHSXSESA-N 0 0 213.306 0.964 10 0 BCAERN Nc1cn(CC=C(Cl)Cl)c(=O)[nH]c1=O ZINC000403381581 537900699 /nfs/dbraw/zinc/90/06/99/537900699.db2.gz LFIXLQCELOCLFM-UHFFFAOYSA-N 0 0 236.058 0.850 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cnc(Cl)s1 ZINC000179180998 187308223 /nfs/dbraw/zinc/30/82/23/187308223.db2.gz GUCCMPZGTYPWCS-RNFRBKRXSA-N 0 0 248.735 0.724 10 0 BCAERN CC1(C)C(=O)CC[C@H]1[C@H]1NC(=O)NC1=O ZINC000107108464 187308752 /nfs/dbraw/zinc/30/87/52/187308752.db2.gz RKOHFYGRKLTPAK-CAHLUQPWSA-N 0 0 210.233 0.200 10 0 BCAERN CO[C@@]1(Cn2cc[nH]c2=S)CCOC1 ZINC000159279197 349936334 /nfs/dbraw/zinc/93/63/34/349936334.db2.gz BUSATGNULRKIPH-SECBINFHSA-N 0 0 214.290 0.977 10 0 BCAERN NC(=O)c1cc(CN2CCOCC2)ccc1N ZINC000113206965 345753543 /nfs/dbraw/zinc/75/35/43/345753543.db2.gz WZYGJBKPOUUDDW-UHFFFAOYSA-N 0 0 235.287 0.200 10 0 BCAERN COCNC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C ZINC000113845960 345755178 /nfs/dbraw/zinc/75/51/78/345755178.db2.gz ISFFQVNTAXSHKG-QMMMGPOBSA-N 0 0 244.291 0.716 10 0 BCAERN COC(=O)c1sc(N)nc1-c1ncnn1C ZINC000113991338 345755662 /nfs/dbraw/zinc/75/56/62/345755662.db2.gz WUWMMQHVPFDPSO-UHFFFAOYSA-N 0 0 239.260 0.307 10 0 BCAERN C[C@@H]1C[C@H](C)[C@H](C)N(S(N)(=O)=O)C1 ZINC000166792805 345811194 /nfs/dbraw/zinc/81/11/94/345811194.db2.gz VJLVRRQKFODUPX-CSMHCCOUSA-N 0 0 206.311 0.556 10 0 BCAERN CCC1(CC)O[C@@H](C(=O)OC)[C@H](C(=O)OC)O1 ZINC000033823233 345811214 /nfs/dbraw/zinc/81/12/14/345811214.db2.gz OMXPSRLKRYONFO-HTQZYQBOSA-N 0 0 246.259 0.633 10 0 BCAERN O=C(NCC(F)(F)CO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300397410 345814180 /nfs/dbraw/zinc/81/41/80/345814180.db2.gz MEFHYNLCGIHFOW-RNLVFQAGSA-N 0 0 219.231 0.776 10 0 BCAERN COP(=O)(OC)[C@H](NC(C)=O)C(C)=O ZINC000136717423 345818935 /nfs/dbraw/zinc/81/89/35/345818935.db2.gz DRWOBSPVUNXUKG-ZETCQYMHSA-N 0 0 223.165 0.524 10 0 BCAERN C[C@@](O)(C(N)=O)c1ccc(F)c(F)c1 ZINC000050977457 345770004 /nfs/dbraw/zinc/77/00/04/345770004.db2.gz PEMJEYUYMNFJHT-VIFPVBQESA-N 0 0 201.172 0.658 10 0 BCAERN O=S(=O)(N1CCCCO1)C(F)(F)F ZINC000164240060 345779827 /nfs/dbraw/zinc/77/98/27/345779827.db2.gz JMZMVJRUSKBWTE-UHFFFAOYSA-N 0 0 219.184 0.863 10 0 BCAERN CO/C=C/c1cnc(C(=O)OC)c(N)n1 ZINC000205790972 345805704 /nfs/dbraw/zinc/80/57/04/345805704.db2.gz RUSRDFAJTZFAEY-ONEGZZNKSA-N 0 0 209.205 0.463 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000142650994 345863863 /nfs/dbraw/zinc/86/38/63/345863863.db2.gz LOSDKKYYWNOAHO-VHSXEESVSA-N 0 0 215.293 0.800 10 0 BCAERN O=C1OCc2cc([C@@H](F)[C@@H](O)CO)ccc21 ZINC000218415959 345851268 /nfs/dbraw/zinc/85/12/68/345851268.db2.gz LKUWIHSVJHVRDJ-VHSXEESVSA-N 0 0 226.203 0.721 10 0 BCAERN COC(=O)[C@@H]1[C@H](C)CN1C(=O)c1ccccn1 ZINC000218495062 345852144 /nfs/dbraw/zinc/85/21/44/345852144.db2.gz LIUPTKURISKVEK-SCZZXKLOSA-N 0 0 234.255 0.715 10 0 BCAERN Cc1ccc(F)c([C@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000235767998 345852159 /nfs/dbraw/zinc/85/21/59/345852159.db2.gz ALLOECUPIYMRLV-BDAKNGLRSA-N 0 0 213.208 0.579 10 0 BCAERN CN1C(=O)CC2(SCCS2)C1=O ZINC000169658208 345864506 /nfs/dbraw/zinc/86/45/06/345864506.db2.gz FLKNULVOMJRDKR-UHFFFAOYSA-N 0 0 203.288 0.551 10 0 BCAERN Cn1ncc([N+](=O)[O-])c1N1CCC(=O)[C@H](F)C1 ZINC000219611689 345859086 /nfs/dbraw/zinc/85/90/86/345859086.db2.gz FHDYHJVOMIVYDD-ZCFIWIBFSA-N 0 0 242.210 0.446 10 0 BCAERN COC(=O)C(C(=O)OC)[C@H](C)CC=O ZINC000220051186 345860699 /nfs/dbraw/zinc/86/06/99/345860699.db2.gz JBTFKCNEIVZKPR-ZCFIWIBFSA-N 0 0 202.206 0.174 10 0 BCAERN COC(=O)CCC/C=C\C[C@@H](O)CO ZINC000141793784 345861261 /nfs/dbraw/zinc/86/12/61/345861261.db2.gz XMLDAGVZSOKZFG-FIFYQCSRSA-N 0 0 202.250 0.629 10 0 BCAERN CCOC(=O)/C=C/c1cnc(OC)nc1N ZINC000142154964 345862142 /nfs/dbraw/zinc/86/21/42/345862142.db2.gz OYRSKLLGJWTBFZ-SNAWJCMRSA-N 0 0 223.232 0.644 10 0 BCAERN COc1ccc([C@H](O)[C@H](CO)NC(C)=O)cc1 ZINC000221007458 345862509 /nfs/dbraw/zinc/86/25/09/345862509.db2.gz FTCKZMKSDJVBHN-RYUDHWBXSA-N 0 0 239.271 0.226 10 0 BCAERN Nc1cn(CCn2cc(Cl)cn2)nn1 ZINC000306235541 537913080 /nfs/dbraw/zinc/91/30/80/537913080.db2.gz NUOMGYMULVNHBN-UHFFFAOYSA-N 0 0 212.644 0.410 10 0 BCAERN O=C1NCCc2ccc(N3CCOCC3)cc21 ZINC000034506320 345829316 /nfs/dbraw/zinc/82/93/16/345829316.db2.gz QWWDONJZSPZTPT-UHFFFAOYSA-N 0 0 232.283 0.809 10 0 BCAERN CCOC(=O)[C@@]1(C(=O)C(C)C)CCC(=O)N1 ZINC000137005543 345829525 /nfs/dbraw/zinc/82/95/25/345829525.db2.gz GKPOVCXCTPTVKM-NSHDSACASA-N 0 0 227.260 0.423 10 0 BCAERN COC(=O)C(C(=O)OC)[C@@H]1CCCC1=O ZINC000034612611 345837833 /nfs/dbraw/zinc/83/78/33/345837833.db2.gz DCGJLNFXYMYCDE-ZCFIWIBFSA-N 0 0 214.217 0.318 10 0 BCAERN C[C@]1(O)CCN(c2nc(N)ns2)C1 ZINC000235781220 345869793 /nfs/dbraw/zinc/86/97/93/345869793.db2.gz HGAOFLVVYMERQG-ZETCQYMHSA-N 0 0 200.267 0.081 10 0 BCAERN Nc1ccc(=O)n(Cc2cnsn2)c1 ZINC000306732813 537916709 /nfs/dbraw/zinc/91/67/09/537916709.db2.gz MQBHFSHUGMUUOT-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN O=C1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000142543451 345871400 /nfs/dbraw/zinc/87/14/00/345871400.db2.gz POQCVMCDQFBZKV-WDCWCFNPSA-N 0 0 236.223 0.387 10 0 BCAERN NC(=O)C1CN(c2nc(Cl)c(C=O)s2)C1 ZINC000306734735 537916937 /nfs/dbraw/zinc/91/69/37/537916937.db2.gz OLWMAOQKDUXPNC-UHFFFAOYSA-N 0 0 245.691 0.531 10 0 BCAERN COc1nc(N2CC(C)(O)C2)c(C=O)s1 ZINC000307061666 537920518 /nfs/dbraw/zinc/92/05/18/537920518.db2.gz FLFHUTFHWBWCJF-UHFFFAOYSA-N 0 0 228.273 0.535 10 0 BCAERN C[C@@H]1OCCN(CC(F)(F)CN)[C@H]1C ZINC000307512005 537923371 /nfs/dbraw/zinc/92/33/71/537923371.db2.gz PHCVFVWGGSYZAP-YUMQZZPRSA-N 0 0 208.252 0.690 10 0 BCAERN COCc1cc(C(=O)N2CC=CCN2)no1 ZINC000628224041 345965398 /nfs/dbraw/zinc/96/53/98/345965398.db2.gz ZNYVZHWHCPEKLG-UHFFFAOYSA-N 0 0 223.232 0.338 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)N1CC=CCN1 ZINC000628221536 345958766 /nfs/dbraw/zinc/95/87/66/345958766.db2.gz LSVGIQCMDWVQPQ-ZJUUUORDSA-N 0 0 210.277 0.562 10 0 BCAERN C[NH2+][C@](C)(C[C@@H](C)n1cncn1)C(=O)[O-] ZINC000082800486 537923673 /nfs/dbraw/zinc/92/36/73/537923673.db2.gz KBMHXXKNJFJCQK-VXNVDRBHSA-N 0 0 212.253 0.292 10 0 BCAERN CC(C)Cn1ccnc(NCCCO)c1=O ZINC000061762494 187361121 /nfs/dbraw/zinc/36/11/21/187361121.db2.gz GUODJHMRUGCPJR-UHFFFAOYSA-N 0 0 225.292 0.694 10 0 BCAERN Cc1nccn1[C@H](C)C[C@@](C)([NH3+])C(=O)[O-] ZINC000082800234 537923900 /nfs/dbraw/zinc/92/39/00/537923900.db2.gz INAFNQDCEFLCKR-GMSGAONNSA-N 0 0 211.265 0.945 10 0 BCAERN Cc1cnn([C@H](C)C[C@](C)([NH3+])C(=O)[O-])c1 ZINC000082800512 537924306 /nfs/dbraw/zinc/92/43/06/537924306.db2.gz ORCDMGVMEDBJLN-SCZZXKLOSA-N 0 0 211.265 0.945 10 0 BCAERN C[NH2+][C@](C)(C[C@@H](C)n1cccn1)C(=O)[O-] ZINC000082800450 537924412 /nfs/dbraw/zinc/92/44/12/537924412.db2.gz DNQNCYFMRWABAB-PSASIEDQSA-N 0 0 211.265 0.897 10 0 BCAERN CC(C)N1C(=S)O[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005230807 345947317 /nfs/dbraw/zinc/94/73/17/345947317.db2.gz CANKANXTIFYIQD-RNFRBKRXSA-N 0 0 235.330 0.178 10 0 BCAERN COC1(C(=O)N2CC=CCN2)CCOCC1 ZINC000628221097 345952985 /nfs/dbraw/zinc/95/29/85/345952985.db2.gz USXKRBCKUXRMOR-UHFFFAOYSA-N 0 0 226.276 0.085 10 0 BCAERN CN1C[C@@H](Cn2cc(Cl)c(N)n2)CC1=O ZINC000722745514 537929020 /nfs/dbraw/zinc/92/90/20/537929020.db2.gz BXKWLQQPGXTZIW-LURJTMIESA-N 0 0 228.683 0.597 10 0 BCAERN COC(=O)c1nn(C[C@@H]2C[C@H]2C)cc1N ZINC000722667609 537929808 /nfs/dbraw/zinc/92/98/08/537929808.db2.gz LIVYHMMJCHTPOZ-RQJHMYQMSA-N 0 0 209.249 0.908 10 0 BCAERN O=C(C1CCC=CCC1)N1CCO[C@@H](CO)C1 ZINC000635709502 345997886 /nfs/dbraw/zinc/99/78/86/345997886.db2.gz NIHNRJYEBUJMAR-GFCCVEGCSA-N 0 0 239.315 0.953 10 0 BCAERN CN(C)NS(=O)(=O)c1cccc(O)c1 ZINC000149030053 346076795 /nfs/dbraw/zinc/07/67/95/346076795.db2.gz OVPOWBWCKUWITG-UHFFFAOYSA-N 0 0 216.262 0.147 10 0 BCAERN Cc1nc(N)c2c(n1)CCCS2(=O)=O ZINC000082371756 187314802 /nfs/dbraw/zinc/31/48/02/187314802.db2.gz BKVKPOPRSGWHSD-UHFFFAOYSA-N 0 0 213.262 0.087 10 0 BCAERN Cc1cn(C)nc1Cn1nc(N)cc1C ZINC000723963702 537942404 /nfs/dbraw/zinc/94/24/04/537942404.db2.gz LDMPQHNMPHIGEY-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CC(C)[C@@H](O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000149400996 346108095 /nfs/dbraw/zinc/10/80/95/346108095.db2.gz UHKYDXQTPUFZNH-MNOVXSKESA-N 0 0 200.326 0.639 10 0 BCAERN Nc1cc2n(n1)CCN(C(=O)C1CC1)C2 ZINC000669371864 537948501 /nfs/dbraw/zinc/94/85/01/537948501.db2.gz CCQSORBFKSBDPW-UHFFFAOYSA-N 0 0 206.249 0.218 10 0 BCAERN COc1ccc(OCC[C@H]([NH3+])C(=O)[O-])cc1 ZINC000019946831 187315779 /nfs/dbraw/zinc/31/57/79/187315779.db2.gz DEHCDOUSOKAKDC-JTQLQIEISA-N 0 0 225.244 0.876 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cncc(F)c1 ZINC000669375600 537954153 /nfs/dbraw/zinc/95/41/53/537954153.db2.gz OLQYJCJENDZESP-LURJTMIESA-N 0 0 218.253 0.831 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cnn(C)c1 ZINC000669375418 537954200 /nfs/dbraw/zinc/95/42/00/537954200.db2.gz JRBOASVZJVBQJR-ZCFIWIBFSA-N 0 0 203.267 0.030 10 0 BCAERN CNS(=O)(=O)Cc1cnn(C(C)C)c1 ZINC000669375306 537954382 /nfs/dbraw/zinc/95/43/82/537954382.db2.gz HUZQZBOUKLOZFA-UHFFFAOYSA-N 0 0 217.294 0.513 10 0 BCAERN Cn1cnc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000300635064 346169544 /nfs/dbraw/zinc/16/95/44/346169544.db2.gz RYKFQVIDIWXDNT-AYMMMOKOSA-N 0 0 220.276 0.477 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCO[C@H](C(F)(F)F)C1 ZINC000669375452 537954489 /nfs/dbraw/zinc/95/44/89/537954489.db2.gz KRRMFALXIKCFRK-RITPCOANSA-N 0 0 247.238 0.646 10 0 BCAERN CCC(=O)N[C@@H]1CCC[C@@H]1C(N)=S ZINC000061885207 346172672 /nfs/dbraw/zinc/17/26/72/346172672.db2.gz IOKINZMVRXOMNC-NKWVEPMBSA-N 0 0 200.307 0.967 10 0 BCAERN CNS(=O)(=O)[C@H]1CCO[C@H](C(F)(F)F)C1 ZINC000669375453 537954628 /nfs/dbraw/zinc/95/46/28/537954628.db2.gz KRRMFALXIKCFRK-WDSKDSINSA-N 0 0 247.238 0.646 10 0 BCAERN Cc1cc(C)n(CC(=O)N2CC=CCN2)n1 ZINC000628226434 346173570 /nfs/dbraw/zinc/17/35/70/346173570.db2.gz NVAWORMCMCTYEJ-UHFFFAOYSA-N 0 0 220.276 0.403 10 0 BCAERN Cc1nc(Cl)nc(OC2COC2)c1N ZINC000235952260 346175151 /nfs/dbraw/zinc/17/51/51/346175151.db2.gz XIFWZMOQIXLCAC-UHFFFAOYSA-N 0 0 215.640 0.798 10 0 BCAERN Cc1ncc([C@H](NN)[C@H]2CCOC2)s1 ZINC000235958883 346175658 /nfs/dbraw/zinc/17/56/58/346175658.db2.gz YKRAOJZKLLDRBV-IONNQARKSA-N 0 0 213.306 0.992 10 0 BCAERN CC(=O)c1cc(C(=O)N2CC=CCN2)n(C)c1 ZINC000628225851 346177414 /nfs/dbraw/zinc/17/74/14/346177414.db2.gz PTUHYUMDAANFMM-UHFFFAOYSA-N 0 0 233.271 0.744 10 0 BCAERN COc1ncccc1C(=O)N1CC=CCN1 ZINC000628225668 346177446 /nfs/dbraw/zinc/17/74/46/346177446.db2.gz JSDIADBAFCSBLN-UHFFFAOYSA-N 0 0 219.244 0.607 10 0 BCAERN O=C(c1ccoc1)[C@@H]1CCS(=O)(=O)C1 ZINC000149862747 346162540 /nfs/dbraw/zinc/16/25/40/346162540.db2.gz DUQHHSSOFNPURM-MRVPVSSYSA-N 0 0 214.242 0.897 10 0 BCAERN COc1ccc2c(c1)C[C@@H](S(N)(=O)=O)CC2 ZINC000669375123 537953305 /nfs/dbraw/zinc/95/33/05/537953305.db2.gz RJOPKEDMEKEFCW-NSHDSACASA-N 0 0 241.312 0.841 10 0 BCAERN O=C(c1cncnc1)[C@H]1CCS(=O)(=O)C1 ZINC000149882868 346163081 /nfs/dbraw/zinc/16/30/81/346163081.db2.gz RVEOSPLWPAPSGS-ZETCQYMHSA-N 0 0 226.257 0.094 10 0 BCAERN COc1cc(CS(N)(=O)=O)cc2c1OCO2 ZINC000669375406 537955738 /nfs/dbraw/zinc/95/57/38/537955738.db2.gz JHHPVFDPCRNKEG-UHFFFAOYSA-N 0 0 245.256 0.212 10 0 BCAERN C[C@H](NN)[C@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000167151574 346204451 /nfs/dbraw/zinc/20/44/51/346204451.db2.gz WPEOFDJXWYQNPV-CIUDSAMLSA-N 0 0 220.338 0.442 10 0 BCAERN CNS(=O)(=O)C1CCC(OC)CC1 ZINC000669375560 537956250 /nfs/dbraw/zinc/95/62/50/537956250.db2.gz NFQRBUVDOPVTDF-UHFFFAOYSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)Cc1cccc(OC)n1 ZINC000669375533 537956425 /nfs/dbraw/zinc/95/64/25/537956425.db2.gz MRISVMPSKLAEPJ-UHFFFAOYSA-N 0 0 216.262 0.139 10 0 BCAERN Nc1[n-]c2nnc(-c3ccco3)c-2c(N)[nH+]1 ZINC000140032760 346212029 /nfs/dbraw/zinc/21/20/29/346212029.db2.gz LBWYEJUSOJZJHR-UHFFFAOYSA-N 0 0 216.204 0.777 10 0 BCAERN CO[C@@H]1CCC[C@@H](S(N)(=O)=O)CC1 ZINC000669375516 537956485 /nfs/dbraw/zinc/95/64/85/537956485.db2.gz MLXDTPJLLDALFL-HTQZYQBOSA-N 0 0 207.295 0.623 10 0 BCAERN Cn1cnc(C(=O)N2CCCC(=O)C2)c1 ZINC000236092926 346190848 /nfs/dbraw/zinc/19/08/48/346190848.db2.gz IJALNXWEITVGKZ-UHFFFAOYSA-N 0 0 207.233 0.225 10 0 BCAERN Cn1nnc(Br)c1C(=O)C1(N)CC1 ZINC000236102301 346195985 /nfs/dbraw/zinc/19/59/85/346195985.db2.gz IIVCWELNKDVQFA-UHFFFAOYSA-N 0 0 245.080 0.252 10 0 BCAERN Nc1cnc(Cl)nc1OC1COC1 ZINC000236363962 346232328 /nfs/dbraw/zinc/23/23/28/346232328.db2.gz LYBGKIRHEIWWFV-UHFFFAOYSA-N 0 0 201.613 0.490 10 0 BCAERN CCO[C@H]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000669375775 537957971 /nfs/dbraw/zinc/95/79/71/537957971.db2.gz UHJWSHIRVZFOEZ-JGVFFNPUSA-N 0 0 207.295 0.623 10 0 BCAERN O=C1CCN([C@@H]2CCO[C@@H]2C2CC2)C1=O ZINC000236404817 346235973 /nfs/dbraw/zinc/23/59/73/346235973.db2.gz JESNZQCUWKRGNG-PSASIEDQSA-N 0 0 209.245 0.355 10 0 BCAERN CNS(=O)(=O)[C@H]1COC[C@@H]1CC(C)C ZINC000669376546 537961652 /nfs/dbraw/zinc/96/16/52/537961652.db2.gz XUVKRPCBOGPOJP-IUCAKERBSA-N 0 0 221.322 0.597 10 0 BCAERN CNS(=O)(=O)Cc1ccnn1C(C)C ZINC000669376484 537961823 /nfs/dbraw/zinc/96/18/23/537961823.db2.gz VGBKTBOCAMZTCD-UHFFFAOYSA-N 0 0 217.294 0.513 10 0 BCAERN Nc1c(Cl)ncnc1Sc1nc[nH]n1 ZINC000062365287 346243399 /nfs/dbraw/zinc/24/33/99/346243399.db2.gz IDYDTXPACLCDGB-UHFFFAOYSA-N 0 0 228.668 0.982 10 0 BCAERN CCN(c1ccccc1N)S(N)(=O)=O ZINC000167405995 346244137 /nfs/dbraw/zinc/24/41/37/346244137.db2.gz AVWBFIRPMLCXGV-UHFFFAOYSA-N 0 0 215.278 0.299 10 0 BCAERN O=C(NC1CC(O)C1)c1cncc(Cl)n1 ZINC000236481961 346244738 /nfs/dbraw/zinc/24/47/38/346244738.db2.gz OYNYIOMDUAIJFJ-UHFFFAOYSA-N 0 0 227.651 0.383 10 0 BCAERN CO[C@H](C)CN1CCNC(C)(C)C1=O ZINC000167438029 346246820 /nfs/dbraw/zinc/24/68/20/346246820.db2.gz UIASTLZCMGDQBO-MRVPVSSYSA-N 0 0 200.282 0.232 10 0 BCAERN O=C1CCOC[C@@H]1C[C@@H](O)C(F)(F)F ZINC000236555171 346249801 /nfs/dbraw/zinc/24/98/01/346249801.db2.gz PHVGQNFMPQDHOO-CAHLUQPWSA-N 0 0 212.167 0.905 10 0 BCAERN COC(=O)c1ncn(-c2nc(C)cs2)n1 ZINC000167462477 346250884 /nfs/dbraw/zinc/25/08/84/346250884.db2.gz NOMBKEDRGJBMOG-UHFFFAOYSA-N 0 0 224.245 0.819 10 0 BCAERN O=C(NC[C@H]1CC[C@H](O)C1)C(F)(F)F ZINC000236569188 346251693 /nfs/dbraw/zinc/25/16/93/346251693.db2.gz ODDHZBZZTGFOFJ-WDSKDSINSA-N 0 0 211.183 0.826 10 0 BCAERN CNS(=O)(=O)C[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000669376199 537960995 /nfs/dbraw/zinc/96/09/95/537960995.db2.gz JKYYDLRJKLXLNS-HRDYMLBCSA-N 0 0 203.307 0.972 10 0 BCAERN CC[C@@H](C)N(C(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000034387843 346257117 /nfs/dbraw/zinc/25/71/17/346257117.db2.gz HZKKFEWQSDWQSK-SCZZXKLOSA-N 0 0 233.333 0.821 10 0 BCAERN CNS(=O)(=O)Cc1ccncc1C ZINC000669376562 537961318 /nfs/dbraw/zinc/96/13/18/537961318.db2.gz YOCKWVMMOJKFHH-UHFFFAOYSA-N 0 0 200.263 0.439 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1C(N)=O ZINC000021509016 187319040 /nfs/dbraw/zinc/31/90/40/187319040.db2.gz HYMUKWKOQBMYOL-HTQZYQBOSA-N 0 0 214.265 0.045 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1C[C@@H]1C)C(C)C ZINC000246199861 537964146 /nfs/dbraw/zinc/96/41/46/537964146.db2.gz MBVYOAIULAQIJP-DJLDLDEBSA-N 0 0 212.293 0.529 10 0 BCAERN COC(=O)C(=O)[C@@H](N)c1ccc(F)cc1 ZINC000669376835 537962529 /nfs/dbraw/zinc/96/25/29/537962529.db2.gz WRUITHNZWLKTHW-QMMMGPOBSA-N 0 0 211.192 0.568 10 0 BCAERN CO[C@H]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000148525312 346300230 /nfs/dbraw/zinc/30/02/30/346300230.db2.gz QUTRCKLCHPTLBM-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN C[N@@H+]1CCC[C@H](c2nccc(C(=O)[O-])n2)C1 ZINC000669378433 537965836 /nfs/dbraw/zinc/96/58/36/537965836.db2.gz FQAFZVISIWBHMB-QMMMGPOBSA-N 0 0 221.260 0.984 10 0 BCAERN COC[C@@H]1CCN(CC(F)(F)CN)C1 ZINC000308567169 537966108 /nfs/dbraw/zinc/96/61/08/537966108.db2.gz IIBQVJFGCFXTAC-MRVPVSSYSA-N 0 0 208.252 0.549 10 0 BCAERN C[C@H]1CCC[C@H](C)N1NC(=S)NN ZINC000148571139 346332353 /nfs/dbraw/zinc/33/23/53/346332353.db2.gz ZCGCGSKIZVZQSE-BQBZGAKWSA-N 0 0 202.327 0.502 10 0 BCAERN Cc1cccc(C)c1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385597 179040979 /nfs/dbraw/zinc/04/09/79/179040979.db2.gz OFKRHNPQNVPSEQ-UHFFFAOYSA-N 0 0 236.271 0.916 10 0 BCAERN CC(=O)Nc1cnc(-n2cccn2)nc1 ZINC000224241079 187320442 /nfs/dbraw/zinc/32/04/42/187320442.db2.gz DQXFZWMVOFKZMC-UHFFFAOYSA-N 0 0 203.205 0.621 10 0 BCAERN Cc1nc([C@@H]2CC[N@@H+](C)C2)ncc1C(=O)[O-] ZINC000669378283 537969560 /nfs/dbraw/zinc/96/95/60/537969560.db2.gz CVWUJYDCKWMSGS-MRVPVSSYSA-N 0 0 221.260 0.902 10 0 BCAERN CCc1cc(C(=O)N2CC=CCN2)n(C)n1 ZINC000636243188 346367157 /nfs/dbraw/zinc/36/71/57/346367157.db2.gz RRDQCUNUAPUFMQ-UHFFFAOYSA-N 0 0 220.276 0.499 10 0 BCAERN Cn1ccnc1CN1CC[C@H](CCO)C1 ZINC000161604997 346341746 /nfs/dbraw/zinc/34/17/46/346341746.db2.gz ZUYFHEPEJYVAON-SNVBAGLBSA-N 0 0 209.293 0.624 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000300712007 346373657 /nfs/dbraw/zinc/37/36/57/346373657.db2.gz SUOWQHKQVRZPBQ-UTINFBMNSA-N 0 0 224.304 0.659 10 0 BCAERN C[C@H](NC(=O)c1cnn(C)c1N)C1CC1 ZINC000148481302 537973759 /nfs/dbraw/zinc/97/37/59/537973759.db2.gz GUQLLTDXYSDHBZ-LURJTMIESA-N 0 0 208.265 0.531 10 0 BCAERN Cc1cc(-c2cnn(CCO)c2N)ccn1 ZINC000675054751 537974229 /nfs/dbraw/zinc/97/42/29/537974229.db2.gz JHYGTICBYGGJFW-UHFFFAOYSA-N 0 0 218.260 0.828 10 0 BCAERN O=C([O-])C1CN([C@H]2C[C@@H]3CCCC[N@@H+]3C2)C1 ZINC000725241225 537977283 /nfs/dbraw/zinc/97/72/83/537977283.db2.gz BTXRLDAIVKHJRK-QWRGUYRKSA-N 0 0 224.304 0.630 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N(C)c1nccs1 ZINC000170755014 346445214 /nfs/dbraw/zinc/44/52/14/346445214.db2.gz JPHFOSIGFRPARN-RNFRBKRXSA-N 0 0 240.284 0.915 10 0 BCAERN Cc1cccc(CNC(=O)C2=NNC(=O)CC2)c1 ZINC000055358984 179085980 /nfs/dbraw/zinc/08/59/80/179085980.db2.gz FFPSLCUUPGCNEI-UHFFFAOYSA-N 0 0 245.282 0.877 10 0 BCAERN CC1(C)OC[C@@H](CCn2cc(CO)cn2)O1 ZINC000725241805 537980622 /nfs/dbraw/zinc/98/06/22/537980622.db2.gz QMROHEDKUWHIKM-SNVBAGLBSA-N 0 0 226.276 0.917 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)[C@@H]1CCOC1 ZINC000229673643 346451797 /nfs/dbraw/zinc/45/17/97/346451797.db2.gz SCKWUBJFYDGMBK-JEZHCXPESA-N 0 0 200.234 0.744 10 0 BCAERN O=Cc1cc(N2CCO[C@H](CO)C2)cs1 ZINC000160568438 346457936 /nfs/dbraw/zinc/45/79/36/346457936.db2.gz TYQPRPZRAACFIX-VIFPVBQESA-N 0 0 227.285 0.758 10 0 BCAERN NC(=S)CN1C(=O)[C@H]2CCC[C@@H]2C1=O ZINC000160646282 346460614 /nfs/dbraw/zinc/46/06/14/346460614.db2.gz HWWRHFHSIFQDHH-WDSKDSINSA-N 0 0 212.274 0.058 10 0 BCAERN COC[C@H](C)n1c(=O)[nH]c(Cl)c(C)c1=O ZINC000160825017 346466056 /nfs/dbraw/zinc/46/60/56/346466056.db2.gz MINSXAPQYVLCES-YFKPBYRVSA-N 0 0 232.667 0.706 10 0 BCAERN CC(=O)NCC(=O)N1CCS[C@@H](C)C1 ZINC000170901561 346475795 /nfs/dbraw/zinc/47/57/95/346475795.db2.gz DRLZUABMWKOHIV-ZETCQYMHSA-N 0 0 216.306 0.086 10 0 BCAERN O=C1CCN(C2CC2)C(=O)[C@@H]1Br ZINC000148980934 346507446 /nfs/dbraw/zinc/50/74/46/346507446.db2.gz WQCCVENGIBHYPX-SSDOTTSWSA-N 0 0 232.077 0.714 10 0 BCAERN C[C@@H](CNc1nccc(N)n1)[S@@](C)=O ZINC000161672279 346496343 /nfs/dbraw/zinc/49/63/43/346496343.db2.gz XVZZBVCYROLHFC-MDAAJZPYSA-N 0 0 214.294 0.238 10 0 BCAERN Cc1cccc(N)c1NS(C)(=O)=O ZINC000036925558 179121237 /nfs/dbraw/zinc/12/12/37/179121237.db2.gz PGMMQKQSJORHOH-UHFFFAOYSA-N 0 0 200.263 0.949 10 0 BCAERN CCc1csc(CS(N)(=O)=O)n1 ZINC000164724978 346620490 /nfs/dbraw/zinc/62/04/90/346620490.db2.gz BANNFWSJLQXIFS-UHFFFAOYSA-N 0 0 206.292 0.494 10 0 BCAERN Cc1cc(F)ccc1NS(N)(=O)=O ZINC000163923022 346582468 /nfs/dbraw/zinc/58/24/68/346582468.db2.gz RNUIHCBMWHPCOJ-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN Cc1c(F)cccc1NS(N)(=O)=O ZINC000163932292 346583567 /nfs/dbraw/zinc/58/35/67/346583567.db2.gz IVJLDEYYSRHBGK-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN CN(C)c1cccc(NS(N)(=O)=O)c1 ZINC000163942788 346583863 /nfs/dbraw/zinc/58/38/63/346583863.db2.gz LKLDSNYUTLGKGS-UHFFFAOYSA-N 0 0 215.278 0.368 10 0 BCAERN Nc1c(C=O)cnn1C1CCS(=O)(=O)CC1 ZINC000725242103 537983923 /nfs/dbraw/zinc/98/39/23/537983923.db2.gz FXLMRFBTTQWPKY-UHFFFAOYSA-N 0 0 243.288 0.028 10 0 BCAERN O=C1CCC(O[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000164171304 346594029 /nfs/dbraw/zinc/59/40/29/346594029.db2.gz VIMAWCXEKNFHSK-SNVBAGLBSA-N 0 0 232.301 0.702 10 0 BCAERN O=C1CCC(O[C@H]2CCS(=O)(=O)C2)CC1 ZINC000164171416 346594237 /nfs/dbraw/zinc/59/42/37/346594237.db2.gz VIMAWCXEKNFHSK-JTQLQIEISA-N 0 0 232.301 0.702 10 0 BCAERN CC[C@H]([C@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725242068 537984030 /nfs/dbraw/zinc/98/40/30/537984030.db2.gz DDEAJJBKXJWRMS-IONNQARKSA-N 0 0 232.305 0.619 10 0 BCAERN C[C@@]1(C(=O)N2CC[NH2+]CC2)CCCS1 ZINC000164509592 346607110 /nfs/dbraw/zinc/60/71/10/346607110.db2.gz SSHSPAYLPPEMKK-JTQLQIEISA-N 0 0 214.334 0.704 10 0 BCAERN CN(C)C(=O)NC1CCS(=O)CC1 ZINC000164579074 346611019 /nfs/dbraw/zinc/61/10/19/346611019.db2.gz CLBOQTJVILOLHR-UHFFFAOYSA-N 0 0 204.295 0.169 10 0 BCAERN O=C(NCc1cncs1)c1cn[nH]c1 ZINC000164638487 346614114 /nfs/dbraw/zinc/61/41/14/346614114.db2.gz AJPBMMZUXAETIG-UHFFFAOYSA-N 0 0 208.246 0.796 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCO[C@H]1C ZINC000158613628 346623630 /nfs/dbraw/zinc/62/36/30/346623630.db2.gz KWURGVXIPDXSRP-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN Cc1cccc(N)c1C(=O)NC[C@H](C)O ZINC000035599095 179119601 /nfs/dbraw/zinc/11/96/01/179119601.db2.gz RKYMCYZMHSIZJA-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN NC(=O)c1ccc(Br)nc1N ZINC000585672559 346652069 /nfs/dbraw/zinc/65/20/69/346652069.db2.gz NPGBWWLBWAZIFM-UHFFFAOYSA-N 0 0 216.038 0.525 10 0 BCAERN CC1(C)C(C(=O)[O-])=C([N+](=O)[O-])C=C[C@H]1[NH3+] ZINC000585656048 346653021 /nfs/dbraw/zinc/65/30/21/346653021.db2.gz KEUIIZZSFCRXSM-ZCFIWIBFSA-N 0 0 212.205 0.525 10 0 BCAERN Cc1cccc(NC(=O)[C@@H](C)NC(N)=O)n1 ZINC000048936545 179137132 /nfs/dbraw/zinc/13/71/32/179137132.db2.gz AGSMRPJDJDDTSA-SSDOTTSWSA-N 0 0 222.248 0.385 10 0 BCAERN Cc1cccc(NC(=O)C[NH2+][C@@H](C)C(=O)[O-])c1 ZINC000035388680 179129279 /nfs/dbraw/zinc/12/92/79/179129279.db2.gz LMNQNLTWHAMYIC-VIFPVBQESA-N 0 0 236.271 0.996 10 0 BCAERN C[C@@]1(C(=O)NC2COC2)CCCS1 ZINC000164774511 346624754 /nfs/dbraw/zinc/62/47/54/346624754.db2.gz DSVAHZTZBUXKGX-VIFPVBQESA-N 0 0 201.291 0.787 10 0 BCAERN CC(C)(Nc1ncc(Cl)cn1)C(N)=O ZINC000168031965 346725521 /nfs/dbraw/zinc/72/55/21/346725521.db2.gz TWOUIPUZMSUMDZ-UHFFFAOYSA-N 0 0 214.656 0.806 10 0 BCAERN [NH3+][C@@H](CS[C@@H]1CCC(=O)C1)C(=O)[O-] ZINC000206217520 346738790 /nfs/dbraw/zinc/73/87/90/346738790.db2.gz CJNBZWKGOUAXQM-RQJHMYQMSA-N 0 0 203.263 0.253 10 0 BCAERN CSC[C@@H](C)C(=O)N[C@@H]1C[C@H]1CO ZINC000378660014 346799181 /nfs/dbraw/zinc/79/91/81/346799181.db2.gz AEVLGDXHFYGPHP-GJMOJQLCSA-N 0 0 203.307 0.483 10 0 BCAERN CCCSCC(=O)N[C@@H]1C[C@H]1CO ZINC000378678014 346804751 /nfs/dbraw/zinc/80/47/51/346804751.db2.gz RNEUXBMOXYTTLV-JGVFFNPUSA-N 0 0 203.307 0.627 10 0 BCAERN Cc1cccc(O[C@H](C)C(=O)NC(N)=O)c1 ZINC000005865712 179174591 /nfs/dbraw/zinc/17/45/91/179174591.db2.gz VZKJAJGETJJSBY-MRVPVSSYSA-N 0 0 222.244 0.957 10 0 BCAERN COC(=O)[C@@](C)(O)[C@@H](O)c1ccccc1 ZINC000039647490 347193154 /nfs/dbraw/zinc/19/31/54/347193154.db2.gz OZYJYYVYBYNROU-ONGXEEELSA-N 0 0 210.229 0.644 10 0 BCAERN O=C1C[C@H](O)[C@H](O)N1Cc1ccccc1 ZINC000059113293 347226943 /nfs/dbraw/zinc/22/69/43/347226943.db2.gz RGTRQLRPRDMEAZ-ONGXEEELSA-N 0 0 207.229 0.098 10 0 BCAERN CC(C)CC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188879953 347291235 /nfs/dbraw/zinc/29/12/35/347291235.db2.gz KMZOXSZEXZFNOM-VIFPVBQESA-N 0 0 212.293 0.770 10 0 BCAERN CCOC(=O)[C@H](CC)N1CCOC[C@@H]1CO ZINC000159113275 347259863 /nfs/dbraw/zinc/25/98/63/347259863.db2.gz WCNPHTLHJGQNJQ-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN CC(=O)C[C@@H]1CCCN1[C@H]1CCOC1=O ZINC000250524911 362808542 /nfs/dbraw/zinc/80/85/42/362808542.db2.gz OOJTVAVCNINUAL-UWVGGRQHSA-N 0 0 211.261 0.745 10 0 BCAERN CC(C)CNC(=S)NN1CCOCC1 ZINC000013825979 362809675 /nfs/dbraw/zinc/80/96/75/362809675.db2.gz RFXXCIODHJOGND-UHFFFAOYSA-N 0 0 217.338 0.354 10 0 BCAERN Cc1cn(N2CCN(C)CC2)c(=S)[nH]1 ZINC000149588636 347340054 /nfs/dbraw/zinc/34/00/54/347340054.db2.gz UMZPBBNYBNXAEZ-UHFFFAOYSA-N 0 0 212.322 0.364 10 0 BCAERN Nc1cc(N2CCOCC2=O)ccc1[N+](=O)[O-] ZINC000114985082 347354621 /nfs/dbraw/zinc/35/46/21/347354621.db2.gz ICVVIKZMDYIYJG-UHFFFAOYSA-N 0 0 237.215 0.540 10 0 BCAERN Nc1c(-c2ccncc2)cnn1CCO ZINC000675055211 537989603 /nfs/dbraw/zinc/98/96/03/537989603.db2.gz OLDHRQKYCHWQIQ-UHFFFAOYSA-N 0 0 204.233 0.520 10 0 BCAERN NS(=O)(=O)CCNc1ccc(Cl)cn1 ZINC000036745970 347449179 /nfs/dbraw/zinc/44/91/79/347449179.db2.gz PJPCJZVMSLEJAO-UHFFFAOYSA-N 0 0 235.696 0.435 10 0 BCAERN C[C@H](Oc1ccccc1)C(=O)N[C@@H]1CCNC1=O ZINC000616973349 347543863 /nfs/dbraw/zinc/54/38/63/347543863.db2.gz VXXKONNWSBPLJX-GXSJLCMTSA-N 0 0 248.282 0.459 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCNC1=O)C(C)(F)F ZINC000616956806 347530127 /nfs/dbraw/zinc/53/01/27/347530127.db2.gz CTHTYLVWFJOJOL-PHDIDXHHSA-N 0 0 220.219 0.282 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CC2CCC1CC2 ZINC000616957700 347531143 /nfs/dbraw/zinc/53/11/43/347531143.db2.gz VYZJMAQAMJLSRR-WFBLGPOFSA-N 0 0 236.315 0.817 10 0 BCAERN CCCC[C@H](C)C(=O)N[C@@H]1CCNC1=O ZINC000616957708 347531416 /nfs/dbraw/zinc/53/14/16/347531416.db2.gz WFKSFQVJMQCFMF-DTWKUNHWSA-N 0 0 212.293 0.817 10 0 BCAERN CO[C@H](C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616960733 347535593 /nfs/dbraw/zinc/53/55/93/347535593.db2.gz LDIPPMWKJBHVJC-MNOVXSKESA-N 0 0 248.282 0.379 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccoc1Cl ZINC000616959783 347539486 /nfs/dbraw/zinc/53/94/86/347539486.db2.gz VQWLGUWOATXQLL-ZCFIWIBFSA-N 0 0 228.635 0.551 10 0 BCAERN CC(C)C(C)(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000577235681 365895323 /nfs/dbraw/zinc/89/53/23/365895323.db2.gz JBFWGEGJTBRBBW-QMMMGPOBSA-N 0 0 212.293 0.673 10 0 BCAERN O=C(CCC(F)(F)F)N[C@@H]1CCNC1=O ZINC000616962957 347541792 /nfs/dbraw/zinc/54/17/92/347541792.db2.gz UBEKOHZJNOEMFU-RXMQYKEDSA-N 0 0 224.182 0.334 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1c(F)cccc1F ZINC000616967409 347542436 /nfs/dbraw/zinc/54/24/36/347542436.db2.gz BMXNKVQWVCNTGE-MRVPVSSYSA-N 0 0 240.209 0.583 10 0 BCAERN CN1CCN(C)[C@H](Cc2nc(Cl)n[nH]2)C1 ZINC000149871815 347542601 /nfs/dbraw/zinc/54/26/01/347542601.db2.gz DTERRJWZFAUQGS-SSDOTTSWSA-N 0 0 229.715 0.246 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cccc(F)c1F ZINC000616964297 347543046 /nfs/dbraw/zinc/54/30/46/347543046.db2.gz IBZZMZPZTJHPOL-MRVPVSSYSA-N 0 0 240.209 0.583 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1COc2ccccc21 ZINC000616964752 347543420 /nfs/dbraw/zinc/54/34/20/347543420.db2.gz ONQSJNJZPYBVGC-VHSXEESVSA-N 0 0 246.266 0.167 10 0 BCAERN O=S1(=O)CC[C@@H]([C@@H](O)c2ccoc2)C1 ZINC000149904035 347553502 /nfs/dbraw/zinc/55/35/02/347553502.db2.gz SOMCWVIBDOULCW-BDAKNGLRSA-N 0 0 216.258 0.748 10 0 BCAERN CCn1c(C)nnc1CSCCO ZINC000308381950 347573097 /nfs/dbraw/zinc/57/30/97/347573097.db2.gz UYNBBKCXRYEQGF-UHFFFAOYSA-N 0 0 201.295 0.832 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)sc1C ZINC000616968407 347548082 /nfs/dbraw/zinc/54/80/82/347548082.db2.gz XCJMSZOTMBJTJX-MRVPVSSYSA-N 0 0 238.312 0.983 10 0 BCAERN Cc1ccc(O)c(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616968315 347548298 /nfs/dbraw/zinc/54/82/98/347548298.db2.gz VNWXPIIRTHSYLD-SECBINFHSA-N 0 0 234.255 0.319 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1F ZINC000616970098 347549791 /nfs/dbraw/zinc/54/97/91/347549791.db2.gz ZGQNSFLBXGDIGT-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)c(C)o1 ZINC000616970069 347549950 /nfs/dbraw/zinc/54/99/50/347549950.db2.gz YKRWEURHTQBYHY-SECBINFHSA-N 0 0 222.244 0.515 10 0 BCAERN COc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616972193 347551081 /nfs/dbraw/zinc/55/10/81/347551081.db2.gz BQOSYJNMZMKMGJ-SNVBAGLBSA-N 0 0 234.255 0.314 10 0 BCAERN Cc1ccccc1CN1C(=O)CC[C@H](N)C1=O ZINC000057953652 179271842 /nfs/dbraw/zinc/27/18/42/179271842.db2.gz ZIXMSEAYXCPGDK-NSHDSACASA-N 0 0 232.283 0.971 10 0 BCAERN CCC[C@@H](C)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000591404859 347656497 /nfs/dbraw/zinc/65/64/97/347656497.db2.gz SEWPIJACXAMLTP-GHMZBOCLSA-N 0 0 243.351 0.805 10 0 BCAERN Cc1ccccc1CNC(=O)[C@@H]1COC(=O)N1 ZINC000062628933 179280171 /nfs/dbraw/zinc/28/01/71/179280171.db2.gz FSQWJMVFGUJZLE-JTQLQIEISA-N 0 0 234.255 0.720 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660482 535065013 /nfs/dbraw/zinc/06/50/13/535065013.db2.gz GORNITOERLCMQE-PSASIEDQSA-N 0 0 249.376 0.766 10 0 BCAERN CC(=O)NC[C@H](N)C(F)(F)C(F)(F)F ZINC000669380862 537992749 /nfs/dbraw/zinc/99/27/49/537992749.db2.gz ZAQCUSCNHFHKHO-BYPYZUCNSA-N 0 0 220.141 0.647 10 0 BCAERN CC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)(C)C ZINC000308535324 347821227 /nfs/dbraw/zinc/82/12/27/347821227.db2.gz LCRXKGCMYOIHJK-MRVPVSSYSA-N 0 0 203.282 0.800 10 0 BCAERN Cc1ccccc1NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000082538905 179301354 /nfs/dbraw/zinc/30/13/54/179301354.db2.gz JTWMUVILBATMSI-QMMMGPOBSA-N 0 0 222.244 0.736 10 0 BCAERN Cc1ccccc1NC(=O)C[NH2+][C@H](C)C(=O)[O-] ZINC000035388666 179299447 /nfs/dbraw/zinc/29/94/47/179299447.db2.gz WFWFYRQDGBHUNG-SECBINFHSA-N 0 0 236.271 0.996 10 0 BCAERN Cc1ncn(CCC[NH+](C)C)c(=O)c1C(=O)[O-] ZINC000725243570 537993438 /nfs/dbraw/zinc/99/34/38/537993438.db2.gz UFZNFKGZDILGFS-UHFFFAOYSA-N 0 0 239.275 0.202 10 0 BCAERN Cc1ccccc1O[C@@H](C)C(=O)NC(N)=O ZINC000005866243 179312305 /nfs/dbraw/zinc/31/23/05/179312305.db2.gz WANOTXODCTUSTL-QMMMGPOBSA-N 0 0 222.244 0.957 10 0 BCAERN O=C(OC1CC1)N1CCS(=O)(=O)CC1 ZINC000669381557 537994888 /nfs/dbraw/zinc/99/48/88/537994888.db2.gz ODVWFKYFKWILMS-UHFFFAOYSA-N 0 0 219.262 0.016 10 0 BCAERN Nc1c[nH]c(C(=O)Nc2nncs2)c1 ZINC000036862255 347954384 /nfs/dbraw/zinc/95/43/84/347954384.db2.gz FOJJRHZUAPPZTC-UHFFFAOYSA-N 0 0 209.234 0.701 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@H](C(C)(C)O)C1 ZINC000616570500 348066773 /nfs/dbraw/zinc/06/67/73/348066773.db2.gz GMXHPQVKRWDLEV-QMMMGPOBSA-N 0 0 229.276 0.169 10 0 BCAERN O=C([O-])[C@]1([NH2+]C2CC2)CN2CCC1CC2 ZINC000037183749 348054255 /nfs/dbraw/zinc/05/42/55/348054255.db2.gz CAAAUGZZZAZHKJ-NSHDSACASA-N 0 0 210.277 0.287 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCNC1=O)c1ccccc1 ZINC000594722828 348107481 /nfs/dbraw/zinc/10/74/81/348107481.db2.gz KFPQAGGNLFXWBH-GHMZBOCLSA-N 0 0 248.282 0.379 10 0 BCAERN COC(=O)[C@@H](N[C@@H]1CCNC1=O)c1ccccc1 ZINC000594722829 348107842 /nfs/dbraw/zinc/10/78/42/348107842.db2.gz KFPQAGGNLFXWBH-MNOVXSKESA-N 0 0 248.282 0.379 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)[C@@H]1CCCCO1 ZINC000669382207 537998568 /nfs/dbraw/zinc/99/85/68/537998568.db2.gz BQAQWWHVWHPPLX-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN Cc1cccnc1-c1noc([C@@H](N)CO)n1 ZINC000043616156 179358266 /nfs/dbraw/zinc/35/82/66/179358266.db2.gz ODRYIKSQLXYCNL-ZETCQYMHSA-N 0 0 220.232 0.432 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCS(=O)(=O)[C@H]2C ZINC000669382287 537999911 /nfs/dbraw/zinc/99/99/11/537999911.db2.gz DVKINOIBFNZQHG-FXBDTBDDSA-N 0 0 248.300 0.284 10 0 BCAERN CO[C@@]1(C(=O)NCCSC)CCOC1 ZINC000401854601 348203293 /nfs/dbraw/zinc/20/32/93/348203293.db2.gz NIYAATYEIBXEDZ-VIFPVBQESA-N 0 0 219.306 0.271 10 0 BCAERN Cc1cccnc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000112827287 179381474 /nfs/dbraw/zinc/38/14/74/179381474.db2.gz NRTONSVALFILEG-SECBINFHSA-N 0 0 233.271 0.142 10 0 BCAERN Cc1cccnc1CN1CCO[C@H](CO)C1 ZINC000162725974 179375089 /nfs/dbraw/zinc/37/50/89/179375089.db2.gz FLDRZVYLIUDLIO-NSHDSACASA-N 0 0 222.288 0.583 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CO[C@@H](C)C2 ZINC000669382596 538001839 /nfs/dbraw/zinc/00/18/39/538001839.db2.gz CBPYZOMVKHDPPY-FXBDTBDDSA-N 0 0 200.234 0.886 10 0 BCAERN Nc1[nH]c(NCc2ccccc2)nc(=O)c1N ZINC000204448651 348319906 /nfs/dbraw/zinc/31/99/06/348319906.db2.gz IPYPYPJKBDAXFF-UHFFFAOYSA-N 0 0 231.259 0.546 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@H]2CCCC[C@H]2N1 ZINC000251636157 362893166 /nfs/dbraw/zinc/89/31/66/362893166.db2.gz FRCNSDXKZNSWAC-HLTSFMKQSA-N 0 0 203.307 0.704 10 0 BCAERN C[C@@H]1CC[C@@H](C)[N@@H+]([C@H](C[NH3+])C(=O)[O-])C1 ZINC000251757868 362907886 /nfs/dbraw/zinc/90/78/86/362907886.db2.gz KASYYIGIAJKCTC-IWSPIJDZSA-N 0 0 200.282 0.519 10 0 BCAERN CCO[C@@]1(C(=O)NCCSC)CCOC1 ZINC000401878964 348435475 /nfs/dbraw/zinc/43/54/75/348435475.db2.gz ZURISZWBHSSWCF-JTQLQIEISA-N 0 0 233.333 0.661 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]1(C)c1cn(C)cn1 ZINC000669382750 538005232 /nfs/dbraw/zinc/00/52/32/538005232.db2.gz LERHQMGJUGIWEX-WDEREUQCSA-N 0 0 224.260 0.987 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@]1(C)c1cn(C)cn1 ZINC000669382748 538005774 /nfs/dbraw/zinc/00/57/74/538005774.db2.gz LERHQMGJUGIWEX-MNOVXSKESA-N 0 0 224.260 0.987 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1cc(C#N)cnn1 ZINC000396925243 349997561 /nfs/dbraw/zinc/99/75/61/349997561.db2.gz ABFXBVLSECEGAQ-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN C/C(=C/Cl)C[N@@H+]1CC[C@H](O)[C@@H](CO)C1 ZINC000396922292 349997633 /nfs/dbraw/zinc/99/76/33/349997633.db2.gz SHSPCIIISMZNDP-LTAOASPFSA-N 0 0 219.712 0.804 10 0 BCAERN COC(=O)c1cn(CCO[C@@H]2CC2(F)F)nn1 ZINC000596253410 348474780 /nfs/dbraw/zinc/47/47/80/348474780.db2.gz SMODAWVKNBPHBA-SSDOTTSWSA-N 0 0 247.201 0.489 10 0 BCAERN CC(=O)c1cccc([C@@H]2COCCN2)n1 ZINC000205430610 348516401 /nfs/dbraw/zinc/51/64/01/348516401.db2.gz KHNKARXHRVFVDR-NSHDSACASA-N 0 0 206.245 0.945 10 0 BCAERN COC(=O)[C@@H]1C(=O)O[C@@H](OC)C1(C)C ZINC000584657996 490178600 /nfs/dbraw/zinc/17/86/00/490178600.db2.gz HWWDIMRPPWEHNC-SVGQVSJJSA-N 0 0 202.206 0.331 10 0 BCAERN CC[C@]1(C(=O)OC)OC12CCS(=O)(=O)CC2 ZINC000669383217 538008680 /nfs/dbraw/zinc/00/86/80/538008680.db2.gz GZNZGCKANDBYRK-SNVBAGLBSA-N 0 0 248.300 0.286 10 0 BCAERN CC[C@@]1(C(=O)OC)OC12CCS(=O)(=O)CC2 ZINC000669383214 538008746 /nfs/dbraw/zinc/00/87/46/538008746.db2.gz GZNZGCKANDBYRK-JTQLQIEISA-N 0 0 248.300 0.286 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)NC[C@H]1C ZINC000251820354 362929103 /nfs/dbraw/zinc/92/91/03/362929103.db2.gz OXRPKBGWCHMSTM-IWSPIJDZSA-N 0 0 200.282 0.532 10 0 BCAERN C[C@@](N)(C(N)=O)c1ccc(F)cc1F ZINC000037460038 348614662 /nfs/dbraw/zinc/61/46/62/348614662.db2.gz KJBKODJFWRTXLU-VIFPVBQESA-N 0 0 200.188 0.624 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)C1([NH3+])CCCCC1 ZINC000054071258 490191039 /nfs/dbraw/zinc/19/10/39/490191039.db2.gz YIBVAGYOEFMOJE-MRVPVSSYSA-N 0 0 228.292 0.580 10 0 BCAERN Cc1nc(CNC[C@@H](O)C(C)(C)C)no1 ZINC000308824672 348762326 /nfs/dbraw/zinc/76/23/26/348762326.db2.gz QWDXBNXUNDAWBL-MRVPVSSYSA-N 0 0 213.281 0.875 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCc1ncccc1C2 ZINC000669384135 538013491 /nfs/dbraw/zinc/01/34/91/538013491.db2.gz OGQNQBDYNDVARY-CMPLNLGQSA-N 0 0 219.240 0.881 10 0 BCAERN CC(C)SCC(=O)N[C@@H]1CCNC1=O ZINC000597855688 348827128 /nfs/dbraw/zinc/82/71/28/348827128.db2.gz MZUQBACAOJIUQY-SSDOTTSWSA-N 0 0 216.306 0.133 10 0 BCAERN Cc1cncc(N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000309820300 179683332 /nfs/dbraw/zinc/68/33/32/179683332.db2.gz WDLKOPZQKJQMAW-IUCAKERBSA-N 0 0 220.276 0.864 10 0 BCAERN COCC(=O)N1CC[C@]2(CO)CCC[C@@H]12 ZINC000669384090 538012477 /nfs/dbraw/zinc/01/24/77/538012477.db2.gz NOEFSOSPUIXDFL-KOLCDFICSA-N 0 0 213.277 0.396 10 0 BCAERN COC(=O)[C@H]1O[C@@]12CCc1ncccc1C2 ZINC000669384138 538012862 /nfs/dbraw/zinc/01/28/62/538012862.db2.gz OGQNQBDYNDVARY-ZYHUDNBSSA-N 0 0 219.240 0.881 10 0 BCAERN CCOC(=O)[C@@H](CC(=O)[C@@H]1CCOC1)C(C)=O ZINC000725248517 538015839 /nfs/dbraw/zinc/01/58/39/538015839.db2.gz WOIJLXTXEFOAAW-ZJUUUORDSA-N 0 0 242.271 0.750 10 0 BCAERN COC(=O)[C@@H](CC(=O)C(F)(F)F)C(C)=O ZINC000725248611 538015876 /nfs/dbraw/zinc/01/58/76/538015876.db2.gz YIOYLWKRFWQDJT-YFKPBYRVSA-N 0 0 226.150 0.886 10 0 BCAERN CC[C@@H]1COC[C@@]12O[C@]2(Cl)C(=O)OC ZINC000669384335 538014997 /nfs/dbraw/zinc/01/49/97/538014997.db2.gz TVYHXDKXTTYFQU-FTLITQJKSA-N 0 0 220.652 0.920 10 0 BCAERN CCN1CC[N@H+](CC)CC(C(=O)[O-])C1 ZINC000202063055 350001590 /nfs/dbraw/zinc/00/15/90/350001590.db2.gz VYESHACPMCSADY-UHFFFAOYSA-N 0 0 200.282 0.345 10 0 BCAERN CC[C@]1(C(=O)OC)OC12CC(OC)C2 ZINC000669384561 538017325 /nfs/dbraw/zinc/01/73/25/538017325.db2.gz YCXPEYNKSPCBSU-YXGXMSFMSA-N 0 0 200.234 0.886 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1cc(F)ccc1F ZINC000221758460 490203924 /nfs/dbraw/zinc/20/39/24/490203924.db2.gz QNSJVOUULUOLHB-YFKPBYRVSA-N 0 0 236.243 0.819 10 0 BCAERN Cc1c(N)ccc(=O)n1[C@@H]1CCOC1=O ZINC000725248990 538017890 /nfs/dbraw/zinc/01/78/90/538017890.db2.gz IVLMXNOJBLAGSC-MRVPVSSYSA-N 0 0 208.217 0.227 10 0 BCAERN Cc1c(N)ccc(=O)n1Cc1cnoc1 ZINC000725248740 538018316 /nfs/dbraw/zinc/01/83/16/538018316.db2.gz BPEONSFJPJOPSM-UHFFFAOYSA-N 0 0 205.217 0.775 10 0 BCAERN CC[C@@H](C(N)=O)n1cc(N)c(C)cc1=O ZINC000725248786 538018538 /nfs/dbraw/zinc/01/85/38/538018538.db2.gz NKOZEZTWNRDENR-QMMMGPOBSA-N 0 0 209.249 0.175 10 0 BCAERN Cc1c(N)ccc(=O)n1[C@H]1CCOC1=O ZINC000725248991 538018641 /nfs/dbraw/zinc/01/86/41/538018641.db2.gz IVLMXNOJBLAGSC-QMMMGPOBSA-N 0 0 208.217 0.227 10 0 BCAERN CCNC(=O)[C@@H](C)n1cc(N)ccc1=O ZINC000725248856 538018705 /nfs/dbraw/zinc/01/87/05/538018705.db2.gz HNEQSYMVSDDNMN-SSDOTTSWSA-N 0 0 209.249 0.128 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CO[C@@H](C1CC1)C2 ZINC000669384583 538016816 /nfs/dbraw/zinc/01/68/16/538016816.db2.gz YJQDGRGHWWQVPN-DVVUODLYSA-N 0 0 212.245 0.886 10 0 BCAERN CSC[C@H](C)C(=O)NC1CC(CO)C1 ZINC000598527752 348984594 /nfs/dbraw/zinc/98/45/94/348984594.db2.gz XGSHAKSEQIQWHK-UEJVZZJDSA-N 0 0 217.334 0.873 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1cc(N)nn1 ZINC000725249575 538021839 /nfs/dbraw/zinc/02/18/39/538021839.db2.gz BDYLJBUBLZIHKG-SSDOTTSWSA-N 0 0 211.269 0.338 10 0 BCAERN O=C(NCCc1ccoc1)[C@@H]1CNC(=O)C1 ZINC000618479187 349050462 /nfs/dbraw/zinc/05/04/62/349050462.db2.gz COHVRZIIRLEEMK-VIFPVBQESA-N 0 0 222.244 0.074 10 0 BCAERN CCn1cc(Cn2nc(N)cc2C)nn1 ZINC000725249787 538022268 /nfs/dbraw/zinc/02/22/68/538022268.db2.gz HIOFBJZKKWNNGA-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CCC[C@@H](NC(=O)[C@@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000070619036 490227092 /nfs/dbraw/zinc/22/70/92/490227092.db2.gz ZNXHGJSKNBNUDM-LDYMZIIASA-N 0 0 228.292 0.498 10 0 BCAERN CNC(=O)O[C@@H]1OC(=O)[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000005700389 349072500 /nfs/dbraw/zinc/07/25/00/349072500.db2.gz ZMXUEEVRCMPQPF-UTABRTIASA-N 0 0 223.228 0.664 10 0 BCAERN C=CC(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616573791 349072851 /nfs/dbraw/zinc/07/28/51/349072851.db2.gz TXHQUEKOASIWBC-SECBINFHSA-N 0 0 226.276 0.213 10 0 BCAERN C/C=C/C(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573770 349073048 /nfs/dbraw/zinc/07/30/48/349073048.db2.gz SXXCPVDHSDBQDO-PBKGFPTLSA-N 0 0 240.303 0.522 10 0 BCAERN CCCC(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616573846 349073543 /nfs/dbraw/zinc/07/35/43/349073543.db2.gz UGXPAURCBGZDFU-JTQLQIEISA-N 0 0 242.319 0.827 10 0 BCAERN COc1cc(N)cnc1NC(=O)[C@@H]1CCOC1 ZINC000616572362 349065568 /nfs/dbraw/zinc/06/55/68/349065568.db2.gz LSLYCLIZUDHKCP-SSDOTTSWSA-N 0 0 237.259 0.647 10 0 BCAERN C[N@@H+]1CCC[C@@H](n2cccc(C(=O)[O-])c2=O)C1 ZINC000616577302 349113508 /nfs/dbraw/zinc/11/35/08/349113508.db2.gz SZVXPXDYPVNTLE-SECBINFHSA-N 0 0 236.271 0.813 10 0 BCAERN O=C([O-])C[NH2+][C@H]1CCCN2CCSC[C@H]12 ZINC000616578358 349124284 /nfs/dbraw/zinc/12/42/84/349124284.db2.gz NLYIXNPQUGIAEM-DTWKUNHWSA-N 0 0 230.333 0.240 10 0 BCAERN Cc1ncc(CNc2nnnn2C)s1 ZINC000062939107 349128064 /nfs/dbraw/zinc/12/80/64/349128064.db2.gz HPWVZGKIEBGQQQ-UHFFFAOYSA-N 0 0 210.266 0.587 10 0 BCAERN C[C@H](O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251391 538029738 /nfs/dbraw/zinc/02/97/38/538029738.db2.gz GHZTXLWGKYCXLI-BQBZGAKWSA-N 0 0 218.278 0.228 10 0 BCAERN C[C@@H](C(=O)[O-])C(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000253251794 349229612 /nfs/dbraw/zinc/22/96/12/349229612.db2.gz WUNDFNBAXHIHOH-ZJUUUORDSA-N 0 0 240.303 0.404 10 0 BCAERN Cc1csc([C@]2(N)CCS(=O)(=O)C2)n1 ZINC000062963226 349292571 /nfs/dbraw/zinc/29/25/71/349292571.db2.gz AQUDETBWLHFWRS-QMMMGPOBSA-N 0 0 232.330 0.424 10 0 BCAERN O=S1(=O)CC[C@](O)(c2cccs2)C1 ZINC000062961646 349293346 /nfs/dbraw/zinc/29/33/46/349293346.db2.gz KSXAWWJLRSMMHM-MRVPVSSYSA-N 0 0 218.299 0.754 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)CCn1ccnn1 ZINC000036733477 179827560 /nfs/dbraw/zinc/82/75/60/179827560.db2.gz CDFRVKNTPUFPRB-UHFFFAOYSA-N 0 0 234.263 0.647 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)c1n[nH]c(C)c1N ZINC000050305661 179829948 /nfs/dbraw/zinc/82/99/48/179829948.db2.gz ATQGRMXTABSHGE-UHFFFAOYSA-N 0 0 234.263 0.893 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)NC1CCOCC1 ZINC000036320179 179836097 /nfs/dbraw/zinc/83/60/97/179836097.db2.gz ZCXSEPQKCASALZ-UHFFFAOYSA-N 0 0 224.264 0.209 10 0 BCAERN CO[C@@H]1CO[C@]2(C)[C@@H](OC)CO[C@]12C ZINC000616582886 349301747 /nfs/dbraw/zinc/30/17/47/349301747.db2.gz LHQMNAIKJRKYRT-UTINFBMNSA-N 0 0 202.250 0.594 10 0 BCAERN CCCc1c[nH]c2c(c(=O)[nH]c(=O)n2C)c1=O ZINC000616583079 349305821 /nfs/dbraw/zinc/30/58/21/349305821.db2.gz VEFCRYDQXOPMIC-UHFFFAOYSA-N 0 0 235.243 0.692 10 0 BCAERN CCCC1=Nc2c(N)nc(N)nc2NC1 ZINC000205116985 168604774 /nfs/dbraw/zinc/60/47/74/168604774.db2.gz FZBUHOHVXFTEKZ-UHFFFAOYSA-N 0 0 206.253 0.939 10 0 BCAERN CC(C)[C@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000300846540 349361762 /nfs/dbraw/zinc/36/17/62/349361762.db2.gz GGJKZUSRZNCKSZ-SECBINFHSA-N 0 0 201.266 0.552 10 0 BCAERN C[C@H](O)C(C)(C)N1C(=O)CSCC1=O ZINC000128541194 349424617 /nfs/dbraw/zinc/42/46/17/349424617.db2.gz YOBQRUMSJMYPBV-LURJTMIESA-N 0 0 217.290 0.248 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)C[C@H](C)S1 ZINC000300900708 349425552 /nfs/dbraw/zinc/42/55/52/349425552.db2.gz NOJNPZQLOJRFKO-OCAPTIKFSA-N 0 0 242.348 0.854 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1ccc(C#N)nn1 ZINC000396978460 350023612 /nfs/dbraw/zinc/02/36/12/350023612.db2.gz UADNKQSFUPSXQJ-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN CCn1nc(C(=O)OC)c([C@H]2CCOC2)c1N ZINC000725254467 538047317 /nfs/dbraw/zinc/04/73/17/538047317.db2.gz UPGXPGYIJOWAAN-ZETCQYMHSA-N 0 0 239.275 0.776 10 0 BCAERN COC(=O)c1nn(C)c(N)c1[C@@H]1CCOC1 ZINC000725254404 538047405 /nfs/dbraw/zinc/04/74/05/538047405.db2.gz NVYZEMOCRXAIMC-ZCFIWIBFSA-N 0 0 225.248 0.293 10 0 BCAERN CC(C)[C@H](C)NC(=O)C(=O)Nc1ccn(C)n1 ZINC000077683889 191005733 /nfs/dbraw/zinc/00/57/33/191005733.db2.gz AKLCPVXPEDLLKC-QMMMGPOBSA-N 0 0 238.291 0.519 10 0 BCAERN COCc1c(N)n(C2CC2)nc1C(=O)OC ZINC000725254655 538048045 /nfs/dbraw/zinc/04/80/45/538048045.db2.gz MHTWYJVETBDLJT-UHFFFAOYSA-N 0 0 225.248 0.733 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCC[C@@H](C(F)(F)F)O1 ZINC000725254679 538048753 /nfs/dbraw/zinc/04/87/53/538048753.db2.gz PDGACUDWUZABRF-WDSKDSINSA-N 0 0 247.238 0.775 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CO[C@@H](C)C2)CCOC1 ZINC000402212636 350065294 /nfs/dbraw/zinc/06/52/94/350065294.db2.gz KMMLJUBVWFWDCH-IQJOONFLSA-N 0 0 229.276 0.086 10 0 BCAERN CN(C(=O)OCc1ccccc1)[C@H]1CNC1=O ZINC000218681224 350099917 /nfs/dbraw/zinc/09/99/17/350099917.db2.gz NFRPLBFQBUVQDA-JTQLQIEISA-N 0 0 234.255 0.753 10 0 BCAERN CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2CO)O1 ZINC000014686947 350101118 /nfs/dbraw/zinc/10/11/18/350101118.db2.gz FBIWGPWXTDOFQR-HLTSFMKQSA-N 0 0 232.276 0.650 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](N)C(=O)[O-])[C@H](C)C1 ZINC000051747074 350087854 /nfs/dbraw/zinc/08/78/54/350087854.db2.gz GCIBTJLPZXHGAQ-HLTSFMKQSA-N 0 0 200.282 0.519 10 0 BCAERN CC[C@@H](C(N)=O)n1nc(N)nc1Br ZINC000725248789 538050667 /nfs/dbraw/zinc/05/06/67/538050667.db2.gz NNZFHKTXQNOABJ-VKHMYHEASA-N 0 0 248.084 0.059 10 0 BCAERN Cc1nc(NC2CC2)n2c(=O)[nH]nc2c1C ZINC000057346002 180016438 /nfs/dbraw/zinc/01/64/38/180016438.db2.gz JBGQERUBGMNBJT-UHFFFAOYSA-N 0 0 219.248 0.609 10 0 BCAERN Cc1nc([C@@H](N)c2c(C)nn(C)c2C)no1 ZINC000036762374 180039535 /nfs/dbraw/zinc/03/95/35/180039535.db2.gz HFXNXCJYPGBODT-VIFPVBQESA-N 0 0 221.264 0.776 10 0 BCAERN N#CCCSc1ncc(C#N)c(N)n1 ZINC000023105875 350117084 /nfs/dbraw/zinc/11/70/84/350117084.db2.gz VRLGGDIGUBJXFT-UHFFFAOYSA-N 0 0 205.246 0.936 10 0 BCAERN COC(=O)C[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251220 538052310 /nfs/dbraw/zinc/05/23/10/538052310.db2.gz ZFYPCOYNSAMITI-ZETCQYMHSA-N 0 0 246.288 0.411 10 0 BCAERN Cc1nc2c(O)cccn2c(=O)c1CCO ZINC000035822825 180066409 /nfs/dbraw/zinc/06/64/09/180066409.db2.gz GNJWAVGJDQQQSS-UHFFFAOYSA-N 0 0 220.228 0.243 10 0 BCAERN Cc1nc(SCC(N)=O)nc2c1ncn2C ZINC000001573230 180030283 /nfs/dbraw/zinc/03/02/83/180030283.db2.gz PYGFFZDQPMCLIS-UHFFFAOYSA-N 0 0 237.288 0.249 10 0 BCAERN COCCOC[C@](C)(O)C(F)(F)F ZINC000725255306 538051806 /nfs/dbraw/zinc/05/18/06/538051806.db2.gz KPOUZUGFYXRSHH-LURJTMIESA-N 0 0 202.172 0.963 10 0 BCAERN C[C@H](O)CN(C)c1cc(Cl)ncn1 ZINC000051841626 350158621 /nfs/dbraw/zinc/15/86/21/350158621.db2.gz FMOWZVXVDWAPIE-LURJTMIESA-N 0 0 201.657 0.947 10 0 BCAERN CCC[C@@]1(C)C(=O)CS(=O)(=O)N1CC ZINC000725256484 538058103 /nfs/dbraw/zinc/05/81/03/538058103.db2.gz PTBJIRXFCIVDPF-VIFPVBQESA-N 0 0 219.306 0.780 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccnc(Cl)n1 ZINC000051849322 350161448 /nfs/dbraw/zinc/16/14/48/350161448.db2.gz ZLJZMYBOBLBNCA-ZCFIWIBFSA-N 0 0 226.667 0.584 10 0 BCAERN Cc1nc2ccccc2nc1[C@H](O)CO ZINC000091252382 180105358 /nfs/dbraw/zinc/10/53/58/180105358.db2.gz QBUKUSLUHOGZCT-SNVBAGLBSA-N 0 0 204.229 0.964 10 0 BCAERN CC(=O)O[C@@H]1COCC[C@@H]1OC(C)=O ZINC000034451121 350171460 /nfs/dbraw/zinc/17/14/60/350171460.db2.gz GWMTXNVTJAKAIO-DTWKUNHWSA-N 0 0 202.206 0.270 10 0 BCAERN CCOC(=O)c1nnn(C)c1-c1ccnn1C ZINC000725257237 538063786 /nfs/dbraw/zinc/06/37/86/538063786.db2.gz LHMADJZNURUIAH-UHFFFAOYSA-N 0 0 235.247 0.392 10 0 BCAERN Cc1ncc(CCC(N)=O)c(CO)c1O ZINC000039108963 180137813 /nfs/dbraw/zinc/13/78/13/180137813.db2.gz XLKNOYBVWSVBFI-UHFFFAOYSA-N 0 0 210.233 0.006 10 0 BCAERN COC(=O)Cn1cc(-c2ccccn2)nn1 ZINC000072155116 350179644 /nfs/dbraw/zinc/17/96/44/350179644.db2.gz WJHLHSAPDRJVRF-UHFFFAOYSA-N 0 0 218.216 0.513 10 0 BCAERN Cc1nc2sccn2c(=O)c1CCO ZINC000082951572 180117413 /nfs/dbraw/zinc/11/74/13/180117413.db2.gz GYLGMQFTQGJPLE-UHFFFAOYSA-N 0 0 210.258 0.599 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000334147831 180119974 /nfs/dbraw/zinc/11/99/74/180119974.db2.gz FGDJQQIGVFGUJH-SSDOTTSWSA-N 0 0 244.245 0.332 10 0 BCAERN COCC(=O)C1=C(O)C2(CCCC2)OC1 ZINC000725257419 538062888 /nfs/dbraw/zinc/06/28/88/538062888.db2.gz OVOQGIIEXMFLIA-MRVPVSSYSA-N 0 0 212.245 0.730 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CCF ZINC000725257586 538067152 /nfs/dbraw/zinc/06/71/52/538067152.db2.gz SEDMJYHRMSCDPC-UHFFFAOYSA-N 0 0 210.216 0.230 10 0 BCAERN Cc1ncc(N)cc1C(=O)N(CCO)C(C)C ZINC000038095211 180163656 /nfs/dbraw/zinc/16/36/56/180163656.db2.gz ZXQMUFCHNHROAV-UHFFFAOYSA-N 0 0 237.303 0.815 10 0 BCAERN Cc1ncc(N)cc1C(=O)NCCn1cccn1 ZINC000042538549 180163932 /nfs/dbraw/zinc/16/39/32/180163932.db2.gz KWNDSFOVZFEODO-UHFFFAOYSA-N 0 0 245.286 0.599 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CC1CC1 ZINC000725257720 538067968 /nfs/dbraw/zinc/06/79/68/538067968.db2.gz VEIZCHYDVDVYCA-UHFFFAOYSA-N 0 0 218.264 0.671 10 0 BCAERN Cn1nccc1-c1cc(=O)[nH]c2ccnn21 ZINC000725257803 538068384 /nfs/dbraw/zinc/06/83/84/538068384.db2.gz XLBHIMOJUDJRCB-UHFFFAOYSA-N 0 0 215.216 0.423 10 0 BCAERN CC[N@H+](CCO)C[C@@H](O)COC(C)(C)C ZINC000068049333 350187272 /nfs/dbraw/zinc/18/72/72/350187272.db2.gz AIAVCJYWERXGRP-SNVBAGLBSA-N 0 0 219.325 0.477 10 0 BCAERN CC[N@H+](CCO)C[C@H](O)COC(C)(C)C ZINC000068049330 350187720 /nfs/dbraw/zinc/18/77/20/350187720.db2.gz AIAVCJYWERXGRP-JTQLQIEISA-N 0 0 219.325 0.477 10 0 BCAERN Cc1noc(CNCc2ccnc(C)n2)n1 ZINC000054790782 180191400 /nfs/dbraw/zinc/19/14/00/180191400.db2.gz JOLZDBVCUBWDOW-UHFFFAOYSA-N 0 0 219.248 0.766 10 0 BCAERN Cc1nccc(C[NH2+][C@H](C)CC(=O)[O-])n1 ZINC000038037910 180191902 /nfs/dbraw/zinc/19/19/02/180191902.db2.gz YOKMLFSCSBGTJO-SSDOTTSWSA-N 0 0 209.249 0.738 10 0 BCAERN Cc1nccc(CN[C@H]2CCCCNC2=O)n1 ZINC000038038014 180192767 /nfs/dbraw/zinc/19/27/67/180192767.db2.gz FCAVJHHWLKCORA-NSHDSACASA-N 0 0 234.303 0.543 10 0 BCAERN O=Cc1ccnc([C@@H]2CCS(=O)(=O)C2)n1 ZINC000150334721 350204961 /nfs/dbraw/zinc/20/49/61/350204961.db2.gz HNEXIWIRQAWNCB-SSDOTTSWSA-N 0 0 226.257 0.191 10 0 BCAERN Cc1nccc(CNCC(=O)NC(C)(C)C)n1 ZINC000038038038 180189097 /nfs/dbraw/zinc/18/90/97/180189097.db2.gz RMXGEMSBRVKXPK-UHFFFAOYSA-N 0 0 236.319 0.789 10 0 BCAERN O[C@@H]1COC[C@@H]1OC1CCC2(CC1)OCCO2 ZINC000304194178 350238381 /nfs/dbraw/zinc/23/83/81/350238381.db2.gz BBLAAGHTPJFXCO-MNOVXSKESA-N 0 0 244.287 0.448 10 0 BCAERN C[C@H](CO)Cn1nc(N)nc1Br ZINC000231802117 538075934 /nfs/dbraw/zinc/07/59/34/538075934.db2.gz JALTWCVVRNCHRT-BYPYZUCNSA-N 0 0 235.085 0.251 10 0 BCAERN COC(=O)[C@H](N)Cn1cc(C(C)C)cn1 ZINC000108325041 538076081 /nfs/dbraw/zinc/07/60/81/538076081.db2.gz AOCQIGFKQCHRIP-SECBINFHSA-N 0 0 211.265 0.507 10 0 BCAERN C[C@H](O)CCn1nc(N)nc1Br ZINC000231803068 538076316 /nfs/dbraw/zinc/07/63/16/538076316.db2.gz LFCCNASPKNKSBH-BYPYZUCNSA-N 0 0 235.085 0.394 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCO[C@H](C)C2 ZINC000252147122 538079656 /nfs/dbraw/zinc/07/96/56/538079656.db2.gz OBTSJCGTNLUJHB-JEZHCXPESA-N 0 0 200.234 0.886 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N=S1(=O)CCNCC1 ZINC000725261121 538085910 /nfs/dbraw/zinc/08/59/10/538085910.db2.gz NRFFUTUGNWFGBH-SECBINFHSA-N 0 0 247.364 0.812 10 0 BCAERN CCOC(=O)[C@H]1CCNC[C@H](F)C1=O ZINC000725261882 538086510 /nfs/dbraw/zinc/08/65/10/538086510.db2.gz LYGLTQCGKGAMKG-BQBZGAKWSA-N 0 0 203.213 0.066 10 0 BCAERN CCS(=O)(=O)c1ncc(C(C)=O)cn1 ZINC000034299887 350263458 /nfs/dbraw/zinc/26/34/58/350263458.db2.gz SXWDEGNVFYYMFV-UHFFFAOYSA-N 0 0 214.246 0.473 10 0 BCAERN C[C@@H]1CCC[C@@H]([C@@](O)(C[NH3+])CC(=O)[O-])C1 ZINC000725260422 538082562 /nfs/dbraw/zinc/08/25/62/538082562.db2.gz ROWBYLOGGGXTHS-KKZNHRDASA-N 0 0 215.293 0.977 10 0 BCAERN S=C1N=NC(NC[C@H]2COCCO2)S1 ZINC000038062708 350300933 /nfs/dbraw/zinc/30/09/33/350300933.db2.gz DHUWNSMPEYAZRX-YFKPBYRVSA-N 0 0 233.318 0.654 10 0 BCAERN S=C1N=NC(NC[C@@H]2COCCO2)S1 ZINC000038062707 350300937 /nfs/dbraw/zinc/30/09/37/350300937.db2.gz DHUWNSMPEYAZRX-RXMQYKEDSA-N 0 0 233.318 0.654 10 0 BCAERN Cc1nccnc1S(=O)(=O)NC(C)C ZINC000095088544 180279310 /nfs/dbraw/zinc/27/93/10/180279310.db2.gz ITXFSQPCCLYOAW-UHFFFAOYSA-N 0 0 215.278 0.472 10 0 BCAERN C[C@H]1CCCN1C(=O)[C@@H]1CSCN1 ZINC000037911961 350290445 /nfs/dbraw/zinc/29/04/45/350290445.db2.gz DXVREANSVZEJGW-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@H]1CCCN1C(=O)[C@H]1CSCN1 ZINC000037911963 350290492 /nfs/dbraw/zinc/29/04/92/350290492.db2.gz DXVREANSVZEJGW-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN Cc1ncsc1C(=O)N[C@H](C)[C@H](C)O ZINC000307117419 180306145 /nfs/dbraw/zinc/30/61/45/180306145.db2.gz PLQJEJZDAWMWEH-VDTYLAMSSA-N 0 0 214.290 0.951 10 0 BCAERN CC(=O)NCCCNC(=O)N[C@H]1C[C@H]1C ZINC000076073487 350369752 /nfs/dbraw/zinc/36/97/52/350369752.db2.gz GVYQVTVVIWNPRC-APPZFPTMSA-N 0 0 213.281 0.220 10 0 BCAERN Cc1nn(C)c(C)c1N[C@@H]1CCS(=O)(=O)C1 ZINC000062961233 180345651 /nfs/dbraw/zinc/34/56/51/180345651.db2.gz JQBNLFNDZHOIPY-SECBINFHSA-N 0 0 243.332 0.636 10 0 BCAERN Cc1nn(C)c(OC[C@@H]2CCOC2)c1N ZINC000049688490 180360386 /nfs/dbraw/zinc/36/03/86/180360386.db2.gz NMTZBELPOVCFSQ-MRVPVSSYSA-N 0 0 211.265 0.726 10 0 BCAERN Cc1nn(C)c(N(C)CC(=O)NC(C)C)c1N ZINC000042602911 180351888 /nfs/dbraw/zinc/35/18/88/180351888.db2.gz HPHMEOCSBPKQCF-UHFFFAOYSA-N 0 0 239.323 0.272 10 0 BCAERN Cc1nn(C)c(N(CCO)C(C)C)c1N ZINC000042478921 180352839 /nfs/dbraw/zinc/35/28/39/180352839.db2.gz WNMBWPXGYAIXFG-UHFFFAOYSA-N 0 0 212.297 0.518 10 0 BCAERN Cc1nn(C)c(N(C)Cc2nccn2C)c1N ZINC000062250086 180353491 /nfs/dbraw/zinc/35/34/91/180353491.db2.gz HHWLHYYLIIYNDM-UHFFFAOYSA-N 0 0 234.307 0.681 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H](C(N)=O)C2)c1N ZINC000036748927 180354807 /nfs/dbraw/zinc/35/48/07/180354807.db2.gz NQWQAIICKRTNEE-MRVPVSSYSA-N 0 0 237.307 0.012 10 0 BCAERN Cc1nn(C)c(N2CCCOCC2)c1C[NH3+] ZINC000061920217 180355368 /nfs/dbraw/zinc/35/53/68/180355368.db2.gz XJUWJNJLPFLXHI-UHFFFAOYSA-N 0 0 224.308 0.414 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H]2CO)c1C[NH3+] ZINC000042433216 180355422 /nfs/dbraw/zinc/35/54/22/180355422.db2.gz GFYQOYINVJKZIE-SECBINFHSA-N 0 0 224.308 0.148 10 0 BCAERN Cc1nn(C)c(N2CCOCC2(C)C)c1N ZINC000042461711 180356982 /nfs/dbraw/zinc/35/69/82/180356982.db2.gz YANJODLJUWOJIM-UHFFFAOYSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N2CCO[C@@H](C)C2)c1N ZINC000036748918 180357296 /nfs/dbraw/zinc/35/72/96/180357296.db2.gz YJVREUDELWRKSR-ZETCQYMHSA-N 0 0 210.281 0.536 10 0 BCAERN Cc1nn(C)c(NCCN2CCOCC2)c1N ZINC000036749085 180358640 /nfs/dbraw/zinc/35/86/40/180358640.db2.gz NYBIGGNIBQIEBC-UHFFFAOYSA-N 0 0 239.323 0.055 10 0 BCAERN CCOC(=O)c1nn(CC)c(N)c1CCOC ZINC000725265397 538092944 /nfs/dbraw/zinc/09/29/44/538092944.db2.gz WVKMNZOSBKVQCY-UHFFFAOYSA-N 0 0 241.291 0.851 10 0 BCAERN Cc1nn(C)cc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000231564398 180368997 /nfs/dbraw/zinc/36/89/97/180368997.db2.gz ROOBOHKWFNKJEK-MWLCHTKSSA-N 0 0 237.303 0.619 10 0 BCAERN Cc1nn(CC(=O)N[C@@H]2C[C@H]2C)c(C)c1N ZINC000052268256 180384037 /nfs/dbraw/zinc/38/40/37/180384037.db2.gz WOMUJXXLANLGHG-HZGVNTEJSA-N 0 0 222.292 0.607 10 0 BCAERN Cc1nn(C)cc1[C@H](CC(=O)[O-])[NH+](C)C ZINC000082373459 180382821 /nfs/dbraw/zinc/38/28/21/180382821.db2.gz KVPDTBHUQHUEHR-VIFPVBQESA-N 0 0 211.265 0.806 10 0 BCAERN Cc1nn([C@H]2CCCCNC2=O)c(C)c1N ZINC000019869485 180393187 /nfs/dbraw/zinc/39/31/87/180393187.db2.gz DBFKNMUXQIWYCW-VIFPVBQESA-N 0 0 222.292 0.923 10 0 BCAERN CC(C)C[N@@H+]1CCC[C@H]1CNC(=O)C(=O)[O-] ZINC000336739532 350493894 /nfs/dbraw/zinc/49/38/94/350493894.db2.gz LJYDRVUBVWKHMZ-VIFPVBQESA-N 0 0 228.292 0.308 10 0 BCAERN CCOC(=O)[C@H](C)N1CCn2ccnc2C1 ZINC000060394367 350500599 /nfs/dbraw/zinc/50/05/99/350500599.db2.gz UBWAJZAFONNGDG-VIFPVBQESA-N 0 0 223.276 0.650 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000606276059 490562019 /nfs/dbraw/zinc/56/20/19/490562019.db2.gz ZOVUBPAMJITBKS-SFYZADRCSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](NC(=O)N[C@H](C)C1CC1)c1nncn1C ZINC000043841483 323378275 /nfs/dbraw/zinc/37/82/75/323378275.db2.gz KBTFGVGLGCPXHA-HTQZYQBOSA-N 0 0 237.307 0.974 10 0 BCAERN C[C@H]1[C@H](O)CCCN1S(=O)(=O)N1CCCC1 ZINC000384797642 350536246 /nfs/dbraw/zinc/53/62/46/350536246.db2.gz XBYZSQMEEONIAF-VHSXEESVSA-N 0 0 248.348 0.172 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1nccn1CC ZINC000725266490 538095388 /nfs/dbraw/zinc/09/53/88/538095388.db2.gz DKIUJZUGQLHWHO-UHFFFAOYSA-N 0 0 235.247 0.865 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1C[C@@]12CCOC2 ZINC000725266554 538094903 /nfs/dbraw/zinc/09/49/03/538094903.db2.gz NODGXNLRTQCVDS-WRWORJQWSA-N 0 0 237.259 0.875 10 0 BCAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CCN[C@H](C)C1 ZINC000229145043 350567384 /nfs/dbraw/zinc/56/73/84/350567384.db2.gz OFJIKUCYMPQKKN-VGMNWLOBSA-N 0 0 200.282 0.389 10 0 BCAERN Cc1nnc(N2CCO[C@@H](CO)C2)s1 ZINC000086831457 180425975 /nfs/dbraw/zinc/42/59/75/180425975.db2.gz AVRWEHWDKSVUIJ-SSDOTTSWSA-N 0 0 215.278 0.044 10 0 BCAERN COC[C@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266252 538096172 /nfs/dbraw/zinc/09/61/72/538096172.db2.gz BNFCSDYKXOJLRW-LURJTMIESA-N 0 0 242.279 0.406 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1nc[nH]c1CC ZINC000725266634 538097078 /nfs/dbraw/zinc/09/70/78/538097078.db2.gz XNCSPYVLYIRHKV-UHFFFAOYSA-N 0 0 235.247 0.934 10 0 BCAERN C[C@H](O)[C@@H]1CCN(c2nc(N)ns2)C1 ZINC000159488290 350619138 /nfs/dbraw/zinc/61/91/38/350619138.db2.gz LPPMAKAYPCBNOO-NTSWFWBYSA-N 0 0 214.294 0.327 10 0 BCAERN CC[C@@H]1CO[C@@H](C)CN1[C@H](C)C(N)=O ZINC000251864772 362972279 /nfs/dbraw/zinc/97/22/79/362972279.db2.gz TXXDCRXXTOEHNA-DJLDLDEBSA-N 0 0 200.282 0.360 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccncc2)C1 ZINC000616595942 350612255 /nfs/dbraw/zinc/61/22/55/350612255.db2.gz WQEDKQIOLAKEQI-JTQLQIEISA-N 0 0 221.260 0.576 10 0 BCAERN C[C@H]1C[C@H](n2c(=O)[nH][nH]c2=S)CO1 ZINC000401343652 350649445 /nfs/dbraw/zinc/64/94/45/350649445.db2.gz BYZRARNBZMZUBK-WHFBIAKZSA-N 0 0 201.251 0.622 10 0 BCAERN Cc1cnc(CNC[C@H]2CN(C)CCO2)o1 ZINC000231696616 350633011 /nfs/dbraw/zinc/63/30/11/350633011.db2.gz KRONPMRMXIVWRU-JTQLQIEISA-N 0 0 225.292 0.403 10 0 BCAERN COC(=O)c1cc(C)n2ncc(F)c2n1 ZINC000096320941 350672467 /nfs/dbraw/zinc/67/24/67/350672467.db2.gz QXXZVVLGADBVMQ-UHFFFAOYSA-N 0 0 209.180 0.963 10 0 BCAERN OCCN1CCOCC[C@H]1c1cn[nH]c1 ZINC000616597346 350652719 /nfs/dbraw/zinc/65/27/19/350652719.db2.gz HDIIEXMZBVCZMZ-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN COC(=O)/C=C1\CCC[C@H]1S(C)(=O)=O ZINC000308344002 350666140 /nfs/dbraw/zinc/66/61/40/350666140.db2.gz LUSIMJKMOZHNFO-HYDMIIDASA-N 0 0 218.274 0.683 10 0 BCAERN OCCN1CCOCC[C@H]1c1cnoc1 ZINC000616599027 350703098 /nfs/dbraw/zinc/70/30/98/350703098.db2.gz VTHGJJHGINPLPN-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cccnn1 ZINC000616599563 350751716 /nfs/dbraw/zinc/75/17/16/350751716.db2.gz LQITXIRKAJMOAY-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H](F)C1 ZINC000563329494 350821466 /nfs/dbraw/zinc/82/14/66/350821466.db2.gz IHCFZFFCCIMRPN-JGVFFNPUSA-N 0 0 214.240 0.083 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@H](F)C1 ZINC000563329495 350821569 /nfs/dbraw/zinc/82/15/69/350821569.db2.gz IHCFZFFCCIMRPN-SFYZADRCSA-N 0 0 214.240 0.083 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccccc2C(N)=O)C1 ZINC000616601870 350786601 /nfs/dbraw/zinc/78/66/01/350786601.db2.gz IZSWBCRPOXSNAB-LBPRGKRZSA-N 0 0 247.298 0.278 10 0 BCAERN OCCN1CCOC[C@@H]1c1ccccc1CO ZINC000616602656 350787480 /nfs/dbraw/zinc/78/74/80/350787480.db2.gz UADCGVVSWZTMGN-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN CC(C)(C)N1CCOC[C@H]1S(C)(=O)=O ZINC000616603663 350790094 /nfs/dbraw/zinc/79/00/94/350790094.db2.gz ZDPAWGIJQSPMTC-MRVPVSSYSA-N 0 0 221.322 0.488 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cccc(N)n1 ZINC000616605160 350794051 /nfs/dbraw/zinc/79/40/51/350794051.db2.gz UCWWLXMPIVMIJL-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCC[C@@H]1S(C)(=O)=O ZINC000616606708 350798046 /nfs/dbraw/zinc/79/80/46/350798046.db2.gz IPELXKFVJKLDOQ-LURJTMIESA-N 0 0 207.251 0.219 10 0 BCAERN NS(=O)(=O)[C@H]1CCCN1Cc1ccccc1 ZINC000616607235 350800414 /nfs/dbraw/zinc/80/04/14/350800414.db2.gz MPPCIGIFHDBESU-NSHDSACASA-N 0 0 240.328 0.897 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cncnc1 ZINC000616610513 350806307 /nfs/dbraw/zinc/80/63/07/350806307.db2.gz RVHCXGXVJGNFPL-VIFPVBQESA-N 0 0 227.289 0.573 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000306677287 350831088 /nfs/dbraw/zinc/83/10/88/350831088.db2.gz YKDSRUPGZNCXGN-YIZRAAEISA-N 0 0 201.266 0.551 10 0 BCAERN CCC[S@](=O)N1CC[C@H](C)[C@@H](O)C1 ZINC000306678434 350832710 /nfs/dbraw/zinc/83/27/10/350832710.db2.gz AXZTXMGCKQOVRQ-RVBZMBCESA-N 0 0 205.323 0.763 10 0 BCAERN Cn1ccc(C(=O)NC[C@H]2CCC[C@@H]2O)n1 ZINC000231564111 350836367 /nfs/dbraw/zinc/83/63/67/350836367.db2.gz KVLXMLSPBQIIAL-SCZZXKLOSA-N 0 0 223.276 0.311 10 0 BCAERN CNc1ncc(Cl)c(N2CC(O)C2)n1 ZINC000306681634 350838054 /nfs/dbraw/zinc/83/80/54/350838054.db2.gz ONMSKJFJMJOUBZ-UHFFFAOYSA-N 0 0 214.656 0.353 10 0 BCAERN CN[C@@H](c1nc[nH]n1)c1cc(C)ns1 ZINC000306682157 350838307 /nfs/dbraw/zinc/83/83/07/350838307.db2.gz QIVCQPDNUCBDBU-SSDOTTSWSA-N 0 0 209.278 0.878 10 0 BCAERN CC(C)C(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246786721 350840190 /nfs/dbraw/zinc/84/01/90/350840190.db2.gz QKPJDRCPHFWAQR-QWRGUYRKSA-N 0 0 228.336 0.556 10 0 BCAERN CCc1nc([C@H]2NC(=O)NC2=O)cs1 ZINC000306683772 350841322 /nfs/dbraw/zinc/84/13/22/350841322.db2.gz XMAOOGAOUAYYJJ-ZCFIWIBFSA-N 0 0 211.246 0.586 10 0 BCAERN CC(Cl)(Cl)C(=O)N[C@@H]1CCOC1=O ZINC000306689502 350843462 /nfs/dbraw/zinc/84/34/62/350843462.db2.gz KZUHYFSNRKYZHB-SCSAIBSYSA-N 0 0 226.059 0.612 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N1CCC1 ZINC000306703595 350852548 /nfs/dbraw/zinc/85/25/48/350852548.db2.gz GWXTWIZVADBXHY-UHFFFAOYSA-N 0 0 201.251 0.113 10 0 BCAERN CCOC(=O)N1CCCC[C@H]1S(N)(=O)=O ZINC000616616650 350856581 /nfs/dbraw/zinc/85/65/81/350856581.db2.gz MWGLQUAFRHUVEX-SSDOTTSWSA-N 0 0 236.293 0.243 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cnoc1 ZINC000616616578 350856944 /nfs/dbraw/zinc/85/69/44/350856944.db2.gz ZFZBUDHMAZLVBJ-QMMMGPOBSA-N 0 0 231.277 0.405 10 0 BCAERN COC(=O)N1CCCC[C@H]1S(C)(=O)=O ZINC000616616894 350858369 /nfs/dbraw/zinc/85/83/69/350858369.db2.gz WUDSHIYLAOLBGM-SSDOTTSWSA-N 0 0 221.278 0.609 10 0 BCAERN CCOC(=O)C[C@H](C)CNC(=O)[C@H](C)COC ZINC000089991841 362985602 /nfs/dbraw/zinc/98/56/02/362985602.db2.gz QLZKXQNHARKHIL-VHSXEESVSA-N 0 0 245.319 0.974 10 0 BCAERN Cc1cnc(C(=O)c2cnn(C)n2)nc1 ZINC000306675188 350826632 /nfs/dbraw/zinc/82/66/32/350826632.db2.gz SBQBTISZIPFLQJ-UHFFFAOYSA-N 0 0 203.205 0.145 10 0 BCAERN C[C@H]1C[N@@H+](C2CCOCC2)C[C@H]1C(=O)[O-] ZINC000251939439 350907418 /nfs/dbraw/zinc/90/74/18/350907418.db2.gz ZLJIKMSMQCEJRS-WCBMZHEXSA-N 0 0 213.277 0.818 10 0 BCAERN CC(=O)N1CCC(C)(C(N)=S)CC1 ZINC000226319832 350909136 /nfs/dbraw/zinc/90/91/36/350909136.db2.gz FNFHKDIMIFVXCL-UHFFFAOYSA-N 0 0 200.307 0.921 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CCCC[C@H]1C ZINC000252173345 350909348 /nfs/dbraw/zinc/90/93/48/350909348.db2.gz OLJRUMHVGUOZBA-RKDXNWHRSA-N 0 0 221.322 0.571 10 0 BCAERN CN([C@@H]1CCS(=O)(=O)C1)[C@H]1CCCC1=O ZINC000252425491 350911393 /nfs/dbraw/zinc/91/13/93/350911393.db2.gz NVTRHUFTTJSCIV-BDAKNGLRSA-N 0 0 231.317 0.227 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ncccn2)C1 ZINC000616619584 350927490 /nfs/dbraw/zinc/92/74/90/350927490.db2.gz IUWBADHVLFRYSJ-SECBINFHSA-N 0 0 241.316 0.616 10 0 BCAERN NC(=O)N1CCC(c2cccnc2N)CC1 ZINC000616620073 350932170 /nfs/dbraw/zinc/93/21/70/350932170.db2.gz MDNUOHZJXJNAOG-UHFFFAOYSA-N 0 0 220.276 0.922 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ccnnc2)C1 ZINC000616620141 350933733 /nfs/dbraw/zinc/93/37/33/350933733.db2.gz OCKXGFNNCSFMGC-SNVBAGLBSA-N 0 0 241.316 0.616 10 0 BCAERN COc1nc([C@@H](O)c2cn[nH]n2)cs1 ZINC000306713644 350875205 /nfs/dbraw/zinc/87/52/05/350875205.db2.gz VWBBIGYXUCDWRR-LURJTMIESA-N 0 0 212.234 0.352 10 0 BCAERN COc1ccc([C@@H](N)c2cn[nH]n2)s1 ZINC000306714395 350877525 /nfs/dbraw/zinc/87/75/25/350877525.db2.gz WVNRKHWHRRVSLF-QMMMGPOBSA-N 0 0 210.262 0.923 10 0 BCAERN O[C@@H]1CON(c2cnc(Cl)cn2)C1 ZINC000306718360 350878566 /nfs/dbraw/zinc/87/85/66/350878566.db2.gz ISFWDSVBOYFONE-YFKPBYRVSA-N 0 0 201.613 0.243 10 0 BCAERN CCCNC(=O)N[C@H]1CCCC[C@@H]1O ZINC000052003025 350879762 /nfs/dbraw/zinc/87/97/62/350879762.db2.gz HAUZXDNUGHGCHP-IUCAKERBSA-N 0 0 200.282 0.999 10 0 BCAERN COC(=O)N1CCC[C@@H](c2nnc[nH]2)C1 ZINC000616618273 350886670 /nfs/dbraw/zinc/88/66/70/350886670.db2.gz LLEYONKGNMVVON-SSDOTTSWSA-N 0 0 210.237 0.751 10 0 BCAERN Cn1cc(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)nn1 ZINC000389839638 350892027 /nfs/dbraw/zinc/89/20/27/350892027.db2.gz HWQPLJIMIVLCRX-AYMMMOKOSA-N 0 0 220.276 0.477 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ncn(C)c1Cl ZINC000052288773 350976136 /nfs/dbraw/zinc/97/61/36/350976136.db2.gz WUTMAEGAOYHEOA-NTSWFWBYSA-N 0 0 249.723 0.760 10 0 BCAERN Nc1n[nH]cc1[C@H](O)Cc1cncs1 ZINC000159702207 350977364 /nfs/dbraw/zinc/97/73/64/350977364.db2.gz FIPNJPXNEDPJGI-SSDOTTSWSA-N 0 0 210.262 0.725 10 0 BCAERN COC(=O)[C@@H](C)n1ccc(=O)[nH]c1=S ZINC000052313205 350979938 /nfs/dbraw/zinc/97/99/38/350979938.db2.gz UTDFEMPMUJWDBB-RXMQYKEDSA-N 0 0 214.246 0.640 10 0 BCAERN O=[N+]([O-])c1sccc1N1CCO[C@@H](CO)C1 ZINC000382676495 350943293 /nfs/dbraw/zinc/94/32/93/350943293.db2.gz YXGOJUUOVRYVSO-SSDOTTSWSA-N 0 0 244.272 0.854 10 0 BCAERN NC(=O)N1CCC[C@@H](c2ccncn2)C1 ZINC000616620983 350948770 /nfs/dbraw/zinc/94/87/70/350948770.db2.gz XQXZPXZKIFXMDB-MRVPVSSYSA-N 0 0 206.249 0.735 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2c[nH]cn2)C1 ZINC000616621037 350948796 /nfs/dbraw/zinc/94/87/96/350948796.db2.gz ZNYYMYXIUBFLKR-MRVPVSSYSA-N 0 0 229.305 0.549 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCO[C@@H](CO)C2)[C@@H](C)O1 ZINC000631938708 362995227 /nfs/dbraw/zinc/99/52/27/362995227.db2.gz KIMBBQCJAQEHHD-DBIOUOCHSA-N 0 0 243.303 0.020 10 0 BCAERN Cc1nccc(C(=O)c2cnn(C)n2)n1 ZINC000306795413 351042530 /nfs/dbraw/zinc/04/25/30/351042530.db2.gz GLULYWCOTUQPFB-UHFFFAOYSA-N 0 0 203.205 0.145 10 0 BCAERN C[C@H](CN1CCCNC1=O)[S@](C)=O ZINC000228687057 351044635 /nfs/dbraw/zinc/04/46/35/351044635.db2.gz MDEPBIPLMWKNQM-UHLUBPPHSA-N 0 0 204.295 0.169 10 0 BCAERN Cc1nc(CNC(=S)NN)oc1C ZINC000231664915 351053141 /nfs/dbraw/zinc/05/31/41/351053141.db2.gz VGKZNSGMEQALOJ-UHFFFAOYSA-N 0 0 200.267 0.129 10 0 BCAERN O=S1(=O)CC[C@@](O)(C2=COCCC2)C1 ZINC000159935448 351054511 /nfs/dbraw/zinc/05/45/11/351054511.db2.gz TWEZWGOORPNNKH-VIFPVBQESA-N 0 0 218.274 0.230 10 0 BCAERN C[C@@H]1CN[C@@H]2CCC[C@H]2S(=O)(=O)C1 ZINC000251935268 362990954 /nfs/dbraw/zinc/99/09/54/362990954.db2.gz ZCVKPKLHRBENDO-IWSPIJDZSA-N 0 0 203.307 0.562 10 0 BCAERN Cn1ncnc1C(=O)c1ccc(N)cc1 ZINC000306807200 351059388 /nfs/dbraw/zinc/05/93/88/351059388.db2.gz LOAGZKNDQRIWAF-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN C[S@](=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000306808769 351063038 /nfs/dbraw/zinc/06/30/38/351063038.db2.gz PZYAQLLZHLSKOT-GMAUIZIOSA-N 0 0 217.212 0.279 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000306810184 351064167 /nfs/dbraw/zinc/06/41/67/351064167.db2.gz TUHYFDPBZOTJPF-DTWKUNHWSA-N 0 0 215.293 0.942 10 0 BCAERN Cn1cncc1[C@H](O)c1cnc(N)s1 ZINC000159844503 351012749 /nfs/dbraw/zinc/01/27/49/351012749.db2.gz NVXVXKAVBOIEDK-ZETCQYMHSA-N 0 0 210.262 0.541 10 0 BCAERN OCC1(C[C@@H]2CSC[C@@H]2O)COC1 ZINC000306774322 351015004 /nfs/dbraw/zinc/01/50/04/351015004.db2.gz VLOZXDKVTOQECT-SFYZADRCSA-N 0 0 204.291 0.109 10 0 BCAERN O[C@H]1CCCC[C@@H]1SC1=[NH+]CCN1 ZINC000306774031 351015035 /nfs/dbraw/zinc/01/50/35/351015035.db2.gz JJMJUUXDRNGLPW-YUMQZZPRSA-N 0 0 200.307 0.982 10 0 BCAERN NC(=O)N1CCCC[C@H](n2ccnc2)C1 ZINC000616629665 351100666 /nfs/dbraw/zinc/10/06/66/351100666.db2.gz SUPCMIQMEKYOTR-VIFPVBQESA-N 0 0 208.265 0.989 10 0 BCAERN NC(=O)N1CCC[C@H](c2nnc[nH]2)CC1 ZINC000616629786 351100725 /nfs/dbraw/zinc/10/07/25/351100725.db2.gz UTHMOTSQDGGNGW-ZETCQYMHSA-N 0 0 209.253 0.453 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2ncc[nH]2)C1 ZINC000616629514 351100751 /nfs/dbraw/zinc/10/07/51/351100751.db2.gz RWUQBCFNVSHBHE-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](n2ccnc2)CC1 ZINC000616630410 351102836 /nfs/dbraw/zinc/10/28/36/351102836.db2.gz XVVWKSRHEVHXDX-SNVBAGLBSA-N 0 0 243.332 0.870 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cocn2)CC1 ZINC000616630415 351102883 /nfs/dbraw/zinc/10/28/83/351102883.db2.gz XWXUQQZZAZNSFH-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](n2ccnc2)C1 ZINC000616631525 351105205 /nfs/dbraw/zinc/10/52/05/351105205.db2.gz ZHTVODVAZBEXBS-VIFPVBQESA-N 0 0 244.320 0.114 10 0 BCAERN CC(=O)N1CCCC[C@H](c2cn[nH]n2)C1 ZINC000616626881 351107131 /nfs/dbraw/zinc/10/71/31/351107131.db2.gz DBPLTZHZVBPTQP-VIFPVBQESA-N 0 0 208.265 0.921 10 0 BCAERN COC(=O)N1CCN[C@H](c2ncco2)C1 ZINC000616632075 351110143 /nfs/dbraw/zinc/11/01/43/351110143.db2.gz MDHKNUFKALJQIY-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2conn2)C1 ZINC000616632393 351111622 /nfs/dbraw/zinc/11/16/22/351111622.db2.gz IGFOJKPIZBEQRM-ZETCQYMHSA-N 0 0 226.236 0.172 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cnoc2)C1 ZINC000616633019 351114597 /nfs/dbraw/zinc/11/45/97/351114597.db2.gz WOKNMRWDWJWYDD-VIFPVBQESA-N 0 0 225.248 0.777 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccon1 ZINC000616633289 351114664 /nfs/dbraw/zinc/11/46/64/351114664.db2.gz OJSPVJVBYZCVCP-MRVPVSSYSA-N 0 0 216.262 0.771 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cocn2)C1 ZINC000616633460 351115383 /nfs/dbraw/zinc/11/53/83/351115383.db2.gz XJKJZIFDIRRHCH-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN CC(=O)N1CC[NH2+]C[C@@H]1c1ccc(N)cc1 ZINC000616635957 351120591 /nfs/dbraw/zinc/12/05/91/351120591.db2.gz HBHYOROOWGKHHR-GFCCVEGCSA-N 0 0 219.288 0.762 10 0 BCAERN CNc1cccc([C@@H]2C[NH2+]CCN2CCO)c1 ZINC000616635993 351121145 /nfs/dbraw/zinc/12/11/45/351121145.db2.gz OXQJBBXKXROZSK-ZDUSSCGKSA-N 0 0 235.331 0.667 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccon1 ZINC000616636066 351123399 /nfs/dbraw/zinc/12/33/99/351123399.db2.gz NGVVJIJJSZQVEI-QMMMGPOBSA-N 0 0 211.221 0.387 10 0 BCAERN CC(C)[S@](=O)N1CCC(CO)CC1 ZINC000306812112 351081511 /nfs/dbraw/zinc/08/15/11/351081511.db2.gz YHXWRQHCQYNBDU-ZDUSSCGKSA-N 0 0 205.323 0.763 10 0 BCAERN CC(=O)N1CCCCC[C@H]1S(C)(=O)=O ZINC000616622299 351086136 /nfs/dbraw/zinc/08/61/36/351086136.db2.gz BCYNKWXYSFUTRM-SECBINFHSA-N 0 0 219.306 0.780 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1ncco1 ZINC000616624677 351091810 /nfs/dbraw/zinc/09/18/10/351091810.db2.gz VNFUKMRXVOWDLN-QMMMGPOBSA-N 0 0 245.304 0.795 10 0 BCAERN NC(=O)N1CCC[C@H](c2conn2)CC1 ZINC000616627693 351095441 /nfs/dbraw/zinc/09/54/41/351095441.db2.gz JKZNQGHWIQOANM-ZETCQYMHSA-N 0 0 210.237 0.718 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](n2cccn2)C1 ZINC000616627520 351095859 /nfs/dbraw/zinc/09/58/59/351095859.db2.gz JOKMCGYYJUDYHF-JTQLQIEISA-N 0 0 243.332 0.870 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cn[nH]c2)CC1 ZINC000616627885 351096487 /nfs/dbraw/zinc/09/64/87/351096487.db2.gz KIWVWRZARGDXAI-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2cnco2)C1 ZINC000616628593 351098271 /nfs/dbraw/zinc/09/82/71/351098271.db2.gz DVBDBBTUESABNP-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2conn2)CC1 ZINC000616628847 351099339 /nfs/dbraw/zinc/09/93/39/351099339.db2.gz FDVWWGPHEZEHPH-QMMMGPOBSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2cn[nH]n2)C1 ZINC000616628744 351099422 /nfs/dbraw/zinc/09/94/22/351099422.db2.gz QRTBUAHIBYVMOS-QMMMGPOBSA-N 0 0 244.320 0.334 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccon1 ZINC000616640240 351145313 /nfs/dbraw/zinc/14/53/13/351145313.db2.gz XIHYYHLRVQKDGO-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)N1CCNC[C@@H]1c1cccnc1N ZINC000616639940 351146081 /nfs/dbraw/zinc/14/60/81/351146081.db2.gz SMSCDPVABUIRRQ-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CCOC(=O)[C@@H]1COCCN1C(=O)OCC ZINC000616640312 351146170 /nfs/dbraw/zinc/14/61/70/351146170.db2.gz YMPLLFUGDWJNSX-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cnco2)C1 ZINC000616654944 351192163 /nfs/dbraw/zinc/19/21/63/351192163.db2.gz MNKZYJDYCZQVOY-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1cccnc1 ZINC000616641426 351148763 /nfs/dbraw/zinc/14/87/63/351148763.db2.gz IJHZYQTZROFGRY-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000616642600 351152908 /nfs/dbraw/zinc/15/29/08/351152908.db2.gz BNURFWWCRVHQOK-VIFPVBQESA-N 0 0 244.291 0.716 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1OC(F)(F)F ZINC000616642210 351153902 /nfs/dbraw/zinc/15/39/02/351153902.db2.gz UFKXHLNLKPAVJH-YFKPBYRVSA-N 0 0 249.210 0.141 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1cccc(N)n1 ZINC000616642725 351154455 /nfs/dbraw/zinc/15/44/55/351154455.db2.gz SHRQZGKFRVYBSS-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccccc1CO ZINC000616642730 351154583 /nfs/dbraw/zinc/15/45/83/351154583.db2.gz SQRHRLXAAOMPMB-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccno2)C1 ZINC000616643233 351155853 /nfs/dbraw/zinc/15/58/53/351155853.db2.gz GSUKHXKYFRCGHL-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cn[nH]c2)C1 ZINC000616655155 351192663 /nfs/dbraw/zinc/19/26/63/351192663.db2.gz VDGYYWCWZWRKPK-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1csc(-c2csnn2)n1 ZINC000306849498 351159192 /nfs/dbraw/zinc/15/91/92/351159192.db2.gz NVKPNKZGYHQRQJ-YFKPBYRVSA-N 0 0 242.285 0.746 10 0 BCAERN C[C@@H]1CSC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000306850255 351160102 /nfs/dbraw/zinc/16/01/02/351160102.db2.gz ONMAQLDCWNJMNN-UHNVWZDZSA-N 0 0 217.319 0.784 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1ncc[nH]1 ZINC000616647020 351164297 /nfs/dbraw/zinc/16/42/97/351164297.db2.gz FJOKDEHJXAMNQT-MRVPVSSYSA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ncco1 ZINC000616647181 351164947 /nfs/dbraw/zinc/16/49/47/351164947.db2.gz BEPOZXZRUTXIFH-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN O=S(=O)(c1ccccc1)[C@@H]1COCCCN1 ZINC000616647193 351165076 /nfs/dbraw/zinc/16/50/76/351165076.db2.gz LWDZFPJPUVRIBI-LLVKDONJSA-N 0 0 241.312 0.796 10 0 BCAERN OCCN1CCCO[C@@H](OC(F)(F)F)C1 ZINC000616653622 351193491 /nfs/dbraw/zinc/19/34/91/351193491.db2.gz QULFWDFMTXOKMP-ZETCQYMHSA-N 0 0 229.198 0.564 10 0 BCAERN Nc1ncccc1[C@@H]1COCCCN1CCO ZINC000616645860 351169712 /nfs/dbraw/zinc/16/97/12/351169712.db2.gz PXPHLFZNGZTTGU-NSHDSACASA-N 0 0 237.303 0.420 10 0 BCAERN CC(C)(C)N1CCO[C@@H](c2cn[nH]n2)C1 ZINC000616646312 351170514 /nfs/dbraw/zinc/17/05/14/351170514.db2.gz ZHDSMRJKPAWQCC-SECBINFHSA-N 0 0 210.281 0.977 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cocn1 ZINC000616646536 351171269 /nfs/dbraw/zinc/17/12/69/351171269.db2.gz QCWSCOVNNNHIMC-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN NC(=O)N1CCCO[C@H](n2ccnc2)C1 ZINC000616650238 351173406 /nfs/dbraw/zinc/17/34/06/351173406.db2.gz BQGRSZKXCMPBAW-QMMMGPOBSA-N 0 0 210.237 0.183 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cccc(N)n1 ZINC000616647830 351174874 /nfs/dbraw/zinc/17/48/74/351174874.db2.gz JDEFFLMTIBAYSN-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN OCCN1CCO[C@H](Nc2ccccn2)C1 ZINC000616648071 351175485 /nfs/dbraw/zinc/17/54/85/351175485.db2.gz NUUQLAYPCWKTGU-NSHDSACASA-N 0 0 223.276 0.144 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cncnc1 ZINC000616648022 351175595 /nfs/dbraw/zinc/17/55/95/351175595.db2.gz JRKIFKWIMYWOJR-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cnoc1 ZINC000616649343 351177628 /nfs/dbraw/zinc/17/76/28/351177628.db2.gz VNRKVBXRVMBVAJ-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(C)[N@@H+]1CCCO[C@H](c2nnn[n-]2)C1 ZINC000616649423 351178491 /nfs/dbraw/zinc/17/84/91/351178491.db2.gz JFUDQFBDTCDUFE-QMMMGPOBSA-N 0 0 211.269 0.372 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1c1cnno1 ZINC000616649637 351178876 /nfs/dbraw/zinc/17/88/76/351178876.db2.gz ONUWHFXIMAUEAV-QMMMGPOBSA-N 0 0 241.247 0.990 10 0 BCAERN CC(C)(C)[C@H]1COCCCN1S(N)(=O)=O ZINC000616649742 351180153 /nfs/dbraw/zinc/18/01/53/351180153.db2.gz XSJUCIXPHZTAPA-MRVPVSSYSA-N 0 0 236.337 0.327 10 0 BCAERN C[C@H](c1cnc([C@H](C)N)o1)S(C)(=O)=O ZINC000167983854 351183599 /nfs/dbraw/zinc/18/35/99/351183599.db2.gz JCQYBWAYMRPOMI-NTSWFWBYSA-N 0 0 218.278 0.800 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cnoc2)C1 ZINC000616650586 351184545 /nfs/dbraw/zinc/18/45/45/351184545.db2.gz HNKCNNHFZZNWSD-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cocn2)C1 ZINC000616650709 351185367 /nfs/dbraw/zinc/18/53/67/351185367.db2.gz JDFRIWQLDGZVEU-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](c2conn2)C1 ZINC000616653102 351187216 /nfs/dbraw/zinc/18/72/16/351187216.db2.gz UJYULQHEMPTMBO-SECBINFHSA-N 0 0 241.247 0.990 10 0 BCAERN NC(=O)N1CCCO[C@H](Nc2ccccn2)C1 ZINC000616652017 351189806 /nfs/dbraw/zinc/18/98/06/351189806.db2.gz XYVSMHMTIMKKRW-JTQLQIEISA-N 0 0 236.275 0.621 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1C(C)=O ZINC000616636622 351128013 /nfs/dbraw/zinc/12/80/13/351128013.db2.gz WEXDDQSAYNPGNZ-QMMMGPOBSA-N 0 0 200.238 0.006 10 0 BCAERN CC(C)(C)N1CCOC[C@@H]1c1cn[nH]n1 ZINC000616637042 351131520 /nfs/dbraw/zinc/13/15/20/351131520.db2.gz JUCCUWJESZINEG-SECBINFHSA-N 0 0 210.281 0.977 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cc[nH]n1 ZINC000616637152 351133009 /nfs/dbraw/zinc/13/30/09/351133009.db2.gz UPTACDIVVVMLOQ-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cnoc1 ZINC000616637706 351135095 /nfs/dbraw/zinc/13/50/95/351135095.db2.gz YGYFGOVKZTVJQN-MRVPVSSYSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ccno1 ZINC000616637986 351137245 /nfs/dbraw/zinc/13/72/45/351137245.db2.gz ULZTUOTWRPGNQG-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN CC(C)(C)N1CCOC[C@@H]1c1nc[nH]n1 ZINC000616638516 351139888 /nfs/dbraw/zinc/13/98/88/351139888.db2.gz WEUJPLFWLHUTNM-MRVPVSSYSA-N 0 0 210.281 0.977 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccccn2)C1 ZINC000616655027 351191778 /nfs/dbraw/zinc/19/17/78/351191778.db2.gz QWGRWTXLLJSNIT-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cocn1 ZINC000616639001 351142974 /nfs/dbraw/zinc/14/29/74/351142974.db2.gz KIHNSNYDWZVQQT-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)N[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616674688 351242394 /nfs/dbraw/zinc/24/23/94/351242394.db2.gz XEVUZDKVIUPIMZ-SNVBAGLBSA-N 0 0 233.271 0.633 10 0 BCAERN CCN1CCc2ccccc2[C@@H]1S(N)(=O)=O ZINC000616677320 351243732 /nfs/dbraw/zinc/24/37/32/351243732.db2.gz JYSPQAGGMXSWGT-NSHDSACASA-N 0 0 240.328 0.852 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cc[nH]n2)C1 ZINC000616677715 351244580 /nfs/dbraw/zinc/24/45/80/351244580.db2.gz RYEGGOGWFSFGKB-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccnnc2)C1 ZINC000616678354 351245849 /nfs/dbraw/zinc/24/58/49/351245849.db2.gz ZFBSIQWPKKVOLL-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN C=C(Cl)C(=O)N1CCNC(=O)[C@@H]1C ZINC000306870969 351264321 /nfs/dbraw/zinc/26/43/21/351264321.db2.gz VZGIMXXGQZKIEL-LURJTMIESA-N 0 0 202.641 0.086 10 0 BCAERN C=C(Cl)C(=O)N1CCNC(=O)[C@H]1C ZINC000306870970 351264432 /nfs/dbraw/zinc/26/44/32/351264432.db2.gz VZGIMXXGQZKIEL-ZCFIWIBFSA-N 0 0 202.641 0.086 10 0 BCAERN [NH3+]CCN1c2ccccc2NC[C@H]1c1nnn[n-]1 ZINC000616684434 351255171 /nfs/dbraw/zinc/25/51/71/351255171.db2.gz RYCKPGCHEJYDNG-JTQLQIEISA-N 0 0 245.290 0.132 10 0 BCAERN OCCN1C[C@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616684873 351255789 /nfs/dbraw/zinc/25/57/89/351255789.db2.gz OGHOQJVBUDQOQM-LLVKDONJSA-N 0 0 245.286 0.770 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cocn2)C1 ZINC000616654580 351196740 /nfs/dbraw/zinc/19/67/40/351196740.db2.gz IONJGBNDGVXHRC-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cocn2)C1 ZINC000616654596 351196795 /nfs/dbraw/zinc/19/67/95/351196795.db2.gz JDFRIWQLDGZVEU-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1cc[nH]n1 ZINC000616656796 351197037 /nfs/dbraw/zinc/19/70/37/351197037.db2.gz HLGXBOROMPUHJQ-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)[C@H]1CCOCCN1Cc1ccccc1 ZINC000616657662 351198925 /nfs/dbraw/zinc/19/89/25/351198925.db2.gz DEXGNIBCFKEMDC-GFCCVEGCSA-N 0 0 234.299 0.763 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cn[nH]n1 ZINC000616657867 351199626 /nfs/dbraw/zinc/19/96/26/351199626.db2.gz YEMJOLIGCXTTJX-VIFPVBQESA-N 0 0 210.237 0.115 10 0 BCAERN CC(C)N1CCOCC[C@H]1c1cn[nH]n1 ZINC000616655776 351200930 /nfs/dbraw/zinc/20/09/30/351200930.db2.gz BHVLMWVYVXNZHA-JTQLQIEISA-N 0 0 210.281 0.977 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1ncco1 ZINC000616656386 351202404 /nfs/dbraw/zinc/20/24/04/351202404.db2.gz AASOKTBJUCBTII-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cnoc1 ZINC000616656397 351202647 /nfs/dbraw/zinc/20/26/47/351202647.db2.gz ABNIKNWZBLWFAD-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cccc(N)n1 ZINC000616656574 351203336 /nfs/dbraw/zinc/20/33/36/351203336.db2.gz FODJCPGLNQVXFD-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN COC(=O)N1CCOC[C@H](n2ccnc2)C1 ZINC000616660250 351203405 /nfs/dbraw/zinc/20/34/05/351203405.db2.gz UXACOSSUKNVBPA-SECBINFHSA-N 0 0 225.248 0.523 10 0 BCAERN CC(C)n1cnnc1[C@@H](C)S(C)(=O)=O ZINC000168019519 351261395 /nfs/dbraw/zinc/26/13/95/351261395.db2.gz DVADVDFBDFYQNK-SSDOTTSWSA-N 0 0 217.294 0.965 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1cn[nH]c1 ZINC000616658963 351205523 /nfs/dbraw/zinc/20/55/23/351205523.db2.gz WMMXHMMLVCCJKZ-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN CC(C)N1CCOC[C@H](S(C)(=O)=O)C1 ZINC000616660436 351207965 /nfs/dbraw/zinc/20/79/65/351207965.db2.gz MTYQQEOFDCQWST-SECBINFHSA-N 0 0 221.322 0.140 10 0 BCAERN OCCN1CCOC[C@H](C(F)(F)F)C1 ZINC000616661439 351210140 /nfs/dbraw/zinc/21/01/40/351210140.db2.gz RXBSDGWFUMDMFF-SSDOTTSWSA-N 0 0 213.199 0.489 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2cc[nH]n2)C1 ZINC000616661818 351210581 /nfs/dbraw/zinc/21/05/81/351210581.db2.gz SJTKTWMVESUPDP-VIFPVBQESA-N 0 0 239.275 0.982 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ccnnc2)C1 ZINC000616661889 351211755 /nfs/dbraw/zinc/21/17/55/351211755.db2.gz UWPFTZJJCBGZOW-JTQLQIEISA-N 0 0 237.259 0.659 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cccnc1N ZINC000616660695 351213480 /nfs/dbraw/zinc/21/34/80/351213480.db2.gz WFHMRECHHWNFEG-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CCOC(=O)[C@@H]1COCCN(C(=O)OCC)C1 ZINC000616661243 351214088 /nfs/dbraw/zinc/21/40/88/351214088.db2.gz NRFZXCJQJKWVFM-VIFPVBQESA-N 0 0 245.275 0.654 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1c1nc[nH]n1 ZINC000616661093 351214099 /nfs/dbraw/zinc/21/40/99/351214099.db2.gz YWQYNANXGYCEGR-MRVPVSSYSA-N 0 0 240.263 0.725 10 0 BCAERN CCOC(=O)N1CCOC[C@H](OC)C1 ZINC000616661038 351214287 /nfs/dbraw/zinc/21/42/87/351214287.db2.gz ZMOJGUKUALTZDN-MRVPVSSYSA-N 0 0 203.238 0.490 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cccnc2N)C1 ZINC000616663364 351215599 /nfs/dbraw/zinc/21/55/99/351215599.db2.gz LBWFZZICLDLTQD-QMMMGPOBSA-N 0 0 236.275 0.158 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@H](C(N)=O)CC1 ZINC000616664119 351215894 /nfs/dbraw/zinc/21/58/94/351215894.db2.gz OIAMSVAYCGSMKN-QMMMGPOBSA-N 0 0 244.291 0.498 10 0 BCAERN CCOC(=O)N1CCO[C@@H](C(C)=O)CC1 ZINC000616663468 351215908 /nfs/dbraw/zinc/21/59/08/351215908.db2.gz QNKRJRDEKHTYKR-SECBINFHSA-N 0 0 215.249 0.823 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccno2)C1 ZINC000616662421 351218178 /nfs/dbraw/zinc/21/81/78/351218178.db2.gz ATFJPNOCYJBGHN-SSDOTTSWSA-N 0 0 211.221 0.169 10 0 BCAERN CCOC(=O)N1CCO[C@@H](CCO)CC1 ZINC000616662457 351218438 /nfs/dbraw/zinc/21/84/38/351218438.db2.gz JEWDGUFWUZTONW-SECBINFHSA-N 0 0 217.265 0.616 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccnnc2)C1 ZINC000616662815 351219039 /nfs/dbraw/zinc/21/90/39/351219039.db2.gz FSTOQNAZHYLFIE-NSHDSACASA-N 0 0 221.260 0.439 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccnnc2)C1 ZINC000616662818 351219185 /nfs/dbraw/zinc/21/91/85/351219185.db2.gz FSTOQNAZHYLFIE-LLVKDONJSA-N 0 0 221.260 0.439 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ncccn2)C1 ZINC000616664416 351219685 /nfs/dbraw/zinc/21/96/85/351219685.db2.gz RTZPWINBHKJDNZ-JTQLQIEISA-N 0 0 221.260 0.439 10 0 BCAERN CCOC(=O)N1CCO[C@H](CO)CC1 ZINC000616664737 351221076 /nfs/dbraw/zinc/22/10/76/351221076.db2.gz VIYIYFLJWZATKM-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN OCCN1CCO[C@H](c2ccno2)CC1 ZINC000616665441 351222235 /nfs/dbraw/zinc/22/22/35/351222235.db2.gz IZDPQNTZLNTWGW-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN CCOC(=O)[C@@H]1CCN(C(C)=O)CCO1 ZINC000616665378 351222314 /nfs/dbraw/zinc/22/23/14/351222314.db2.gz HFUBKMQRSRTOMA-VIFPVBQESA-N 0 0 215.249 0.187 10 0 BCAERN CC(=O)N1CCO[C@H](n2cccn2)CC1 ZINC000616665683 351223376 /nfs/dbraw/zinc/22/33/76/351223376.db2.gz SIHBSJBMXDVGCW-JTQLQIEISA-N 0 0 209.249 0.651 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2conn2)CC1 ZINC000616666342 351226593 /nfs/dbraw/zinc/22/65/93/351226593.db2.gz OVEMNQRGNGKSFT-SECBINFHSA-N 0 0 241.247 0.990 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccc(N)n2)CC1 ZINC000616666393 351226927 /nfs/dbraw/zinc/22/69/27/351226927.db2.gz QQDBKAVFAGFDFI-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cnoc2)CC1 ZINC000616666749 351227371 /nfs/dbraw/zinc/22/73/71/351227371.db2.gz UJZBFJFQJYLDFT-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN Clc1ccc(NCc2nc[nH]n2)nn1 ZINC000037920069 180584018 /nfs/dbraw/zinc/58/40/18/180584018.db2.gz OXYVVTYVXNVDJB-UHFFFAOYSA-N 0 0 210.628 0.860 10 0 BCAERN C[C@@H]([NH3+])C(=O)N[C@@H](C)[C@H]1CCCOC1 ZINC000306883875 351289408 /nfs/dbraw/zinc/28/94/08/351289408.db2.gz PPAMHSCPJNTBED-VGMNWLOBSA-N 0 0 200.282 0.265 10 0 BCAERN Cc1cnc([C@H](O)c2cnn(C)n2)s1 ZINC000306888818 351295890 /nfs/dbraw/zinc/29/58/90/351295890.db2.gz WQFLAWAJPHUXKT-SSDOTTSWSA-N 0 0 210.262 0.662 10 0 BCAERN N[C@@]1(C(F)(F)F)CCCS(=O)(=O)C1 ZINC000068941132 351296780 /nfs/dbraw/zinc/29/67/80/351296780.db2.gz MZIGAQQWBVHZIZ-YFKPBYRVSA-N 0 0 217.212 0.455 10 0 BCAERN O=S1(=O)CCC[C@@](O)(C(F)(F)F)C1 ZINC000068941000 351296923 /nfs/dbraw/zinc/29/69/23/351296923.db2.gz KYLZVLALFQQNOC-YFKPBYRVSA-N 0 0 218.196 0.488 10 0 BCAERN Cn1cc(CNc2cc(Cl)ncn2)nn1 ZINC000306889121 351297957 /nfs/dbraw/zinc/29/79/57/351297957.db2.gz XCEHQXDYBGALNT-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN CCC[S@](=O)N1CC[C@@H](O)C1(C)C ZINC000306902388 351317257 /nfs/dbraw/zinc/31/72/57/351317257.db2.gz QEBDZKVTKZNVCH-OQPBUACISA-N 0 0 205.323 0.905 10 0 BCAERN C[C@@H]1C[C@@H](Nc2nnc(N)o2)CS1 ZINC000306910999 351325462 /nfs/dbraw/zinc/32/54/62/351325462.db2.gz QHWNCXXTBQMVCU-RFZPGFLSSA-N 0 0 200.267 0.958 10 0 BCAERN O=S1(=O)CC[C@H](n2cc[nH]c2=S)C1 ZINC000034964246 351367682 /nfs/dbraw/zinc/36/76/82/351367682.db2.gz DLBJAZTXRDBSPY-LURJTMIESA-N 0 0 218.303 0.905 10 0 BCAERN Nc1nc(Br)n(C[C@H]2CCOC2)n1 ZINC000231802612 351370455 /nfs/dbraw/zinc/37/04/55/351370455.db2.gz ZOARXTPNUFNXBI-RXMQYKEDSA-N 0 0 247.096 0.659 10 0 BCAERN Nc1nc(Br)n(C[C@H]2CCCO2)n1 ZINC000231802161 351370702 /nfs/dbraw/zinc/37/07/02/351370702.db2.gz GGIYMNZTOQTQTP-RXMQYKEDSA-N 0 0 247.096 0.802 10 0 BCAERN CC(C)[C@@H]1[C@H](C)NCCCS1(=O)=O ZINC000306950583 351374651 /nfs/dbraw/zinc/37/46/51/351374651.db2.gz ZMDNPIMOFCGCFZ-DTWKUNHWSA-N 0 0 205.323 0.808 10 0 BCAERN C=C(Cl)C(=O)NC1COCCOC1 ZINC000306952411 351379877 /nfs/dbraw/zinc/37/98/77/351379877.db2.gz CWYQBATVFAEZCQ-UHFFFAOYSA-N 0 0 205.641 0.271 10 0 BCAERN O=S1(=O)C=C[C@@H](NC2CSC2)C1 ZINC000306955860 351381327 /nfs/dbraw/zinc/38/13/27/351381327.db2.gz BLJIMCZQCDSCNL-ZCFIWIBFSA-N 0 0 205.304 0.002 10 0 BCAERN CC(=O)[C@]1(Cc2csnn2)CCOC1=O ZINC000306959981 351381363 /nfs/dbraw/zinc/38/13/63/351381363.db2.gz AQVCRYUKIJLKCP-SECBINFHSA-N 0 0 226.257 0.603 10 0 BCAERN S=C1N=NC(NCc2ncon2)S1 ZINC000231838019 351399276 /nfs/dbraw/zinc/39/92/76/351399276.db2.gz QHUQYGCVLJULRN-UHFFFAOYSA-N 0 0 215.263 0.822 10 0 BCAERN CCC1N=NC(=S)N1Cc1ncon1 ZINC000231838174 351399635 /nfs/dbraw/zinc/39/96/35/351399635.db2.gz CYYNPHHQJFULHW-UHFFFAOYSA-N 0 0 211.250 0.561 10 0 BCAERN NC(=O)[C@@H](O)c1ccc2ncccc2c1 ZINC000069050995 351347781 /nfs/dbraw/zinc/34/77/81/351347781.db2.gz VYYHRTIYVREBIM-JTQLQIEISA-N 0 0 202.213 0.754 10 0 BCAERN C[C@H](NCc1ccccn1)C(=O)N1CCOCC1 ZINC000034936789 351349879 /nfs/dbraw/zinc/34/98/79/351349879.db2.gz GVJKIRRKTDHGFC-NSHDSACASA-N 0 0 249.314 0.419 10 0 BCAERN COCCCNC(=O)[C@@H](C)NCc1ccco1 ZINC000034938480 351353245 /nfs/dbraw/zinc/35/32/45/351353245.db2.gz UZCGJDDEFVAVQN-SNVBAGLBSA-N 0 0 240.303 0.910 10 0 BCAERN NC(=O)NCc1cc(Br)c[nH]1 ZINC000306987228 351403885 /nfs/dbraw/zinc/40/38/85/351403885.db2.gz PZANEFYSZOMUAK-UHFFFAOYSA-N 0 0 218.054 0.946 10 0 BCAERN C[C@H](Nc1nc(N)ns1)C(C)(C)O ZINC000307048184 351447425 /nfs/dbraw/zinc/44/74/25/351447425.db2.gz FVKTVGBPEFCGRE-BYPYZUCNSA-N 0 0 202.283 0.692 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCC(=O)CC1 ZINC000231900292 351452994 /nfs/dbraw/zinc/45/29/94/351452994.db2.gz BEOZQCQPMDAMPJ-UHFFFAOYSA-N 0 0 244.254 0.534 10 0 BCAERN O=C(NC[C@@H](O)C1CC1)c1cnn2ccncc12 ZINC000231910042 351454903 /nfs/dbraw/zinc/45/49/03/351454903.db2.gz OHKNQAPNKPPUIM-LLVKDONJSA-N 0 0 246.270 0.230 10 0 BCAERN Cc1cc([C@H]2NC(=S)NC2=O)sn1 ZINC000404443405 351459145 /nfs/dbraw/zinc/45/91/45/351459145.db2.gz YVAOGIKCBHULCS-RXMQYKEDSA-N 0 0 213.287 0.497 10 0 BCAERN CCN1CC[C@@H]([N@@H+]2CCC[C@H]2C(=O)[O-])C1 ZINC000307063404 351460878 /nfs/dbraw/zinc/46/08/78/351460878.db2.gz OELWVLLTLMLTSE-ZJUUUORDSA-N 0 0 212.293 0.630 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nccc(C(N)=S)n1 ZINC000231915480 351461553 /nfs/dbraw/zinc/46/15/53/351461553.db2.gz XFIPSUBBLRPGGT-IYSWYEEDSA-N 0 0 208.290 0.931 10 0 BCAERN O=C(NCc1ccccc1)N[C@H]1COC[C@@H]1O ZINC000307066706 351462439 /nfs/dbraw/zinc/46/24/39/351462439.db2.gz UUBWIYBGEQBOHO-QWRGUYRKSA-N 0 0 236.271 0.246 10 0 BCAERN CCOC(=O)C1(O)C[C@H](C)O[C@@H](C)C1 ZINC000133626265 351412840 /nfs/dbraw/zinc/41/28/40/351412840.db2.gz ZPGJGKSFVIULQM-YUMQZZPRSA-N 0 0 202.250 0.868 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C ZINC000307007251 351415125 /nfs/dbraw/zinc/41/51/25/351415125.db2.gz GKVLYVQFDIMPBL-XKNYDFJKSA-N 0 0 215.293 0.941 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1nc(N)ncc1Cl ZINC000307013155 351421102 /nfs/dbraw/zinc/42/11/02/351421102.db2.gz LPRQUVIYKOKZKB-RFZPGFLSSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@H](O)[C@H](C)Nc1nc(N)ncc1Cl ZINC000307013161 351421378 /nfs/dbraw/zinc/42/13/78/351421378.db2.gz LPRQUVIYKOKZKB-WHFBIAKZSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@@H]1CSC[C@@H]1Nc1nnc(N)o1 ZINC000307014216 351421606 /nfs/dbraw/zinc/42/16/06/351421606.db2.gz OWGVUUUXGGHNNC-UHNVWZDZSA-N 0 0 200.267 0.815 10 0 BCAERN Nc1ncnc(NCc2nccs2)n1 ZINC000307138554 351495387 /nfs/dbraw/zinc/49/53/87/351495387.db2.gz ASSWDKITRGHDJZ-UHFFFAOYSA-N 0 0 208.250 0.522 10 0 BCAERN O=C1[C@@H]2CCC[C@@H]2C(=O)N1CC[C@@H]1CO1 ZINC000307156521 351507647 /nfs/dbraw/zinc/50/76/47/351507647.db2.gz XCUFQFVACGFIMC-HLTSFMKQSA-N 0 0 209.245 0.560 10 0 BCAERN CCS(=O)(=O)N1CCS[C@@H](C)C1 ZINC000122524264 363040495 /nfs/dbraw/zinc/04/04/95/363040495.db2.gz USWLUHLKMPERGY-ZETCQYMHSA-N 0 0 209.336 0.773 10 0 BCAERN COCCNC1=N[C@@]2(CCOC2)CS1 ZINC000307160122 351510889 /nfs/dbraw/zinc/51/08/89/351510889.db2.gz JQLWNAGNDRUFSD-SECBINFHSA-N 0 0 216.306 0.484 10 0 BCAERN Cn1ncc(CNN)c1Br ZINC000307082942 351468246 /nfs/dbraw/zinc/46/82/46/351468246.db2.gz UYHCLWDOXNETKS-UHFFFAOYSA-N 0 0 205.059 0.146 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cccs1 ZINC000606280415 351472531 /nfs/dbraw/zinc/47/25/31/351472531.db2.gz CULSUKBAYFXEFO-ZCFIWIBFSA-N 0 0 210.258 0.366 10 0 BCAERN O=C([C@H]1CCC(=O)O1)N1CCSC1 ZINC000307096603 351477529 /nfs/dbraw/zinc/47/75/29/351477529.db2.gz PLVDIIKVASIUFL-ZCFIWIBFSA-N 0 0 201.247 0.225 10 0 BCAERN NC(=O)c1ccc(=O)[nH]c1C(F)(F)F ZINC000307107199 351481896 /nfs/dbraw/zinc/48/18/96/351481896.db2.gz KNTOUCVKHAYJNJ-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Cc1nnc(C(=O)[C@@H]2OCC[C@@H]2C)n1C ZINC000307116904 351487640 /nfs/dbraw/zinc/48/76/40/351487640.db2.gz GEEWFEPMYXARLF-IMTBSYHQSA-N 0 0 209.249 0.731 10 0 BCAERN C[C@@H]1C[C@H](NN2CCOCC2)[C@H](C)O1 ZINC000307126114 351491624 /nfs/dbraw/zinc/49/16/24/351491624.db2.gz AIFPCQWSMYIMJZ-UTLUCORTSA-N 0 0 200.282 0.389 10 0 BCAERN Cn1nnc(C(=O)Cc2cccs2)n1 ZINC000307163207 351528705 /nfs/dbraw/zinc/52/87/05/351528705.db2.gz ZALATGIPRLRQJC-UHFFFAOYSA-N 0 0 208.246 0.697 10 0 BCAERN Cn1c(-c2ccccc2)cc(=O)n(C)c1=O ZINC000025491509 180607818 /nfs/dbraw/zinc/60/78/18/180607818.db2.gz GIWLFNGHMRHLIJ-UHFFFAOYSA-N 0 0 216.240 0.751 10 0 BCAERN Cn1cnc(CN2CCC[C@H]2C(=O)[O-])c1 ZINC000307169036 351542766 /nfs/dbraw/zinc/54/27/66/351542766.db2.gz WUWRGUAFZNSQBK-VIFPVBQESA-N 0 0 209.249 0.469 10 0 BCAERN Cc1cscc1C(=O)N1CCO[C@@H](CO)C1 ZINC000088093178 351564248 /nfs/dbraw/zinc/56/42/48/351564248.db2.gz YJUFXPSZVPHIIP-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN NC(=O)N1CC[C@H](Nc2ccccn2)C1 ZINC000393221609 351599455 /nfs/dbraw/zinc/59/94/55/351599455.db2.gz CGKYYTOKJDUWLD-QMMMGPOBSA-N 0 0 206.249 0.647 10 0 BCAERN CC(C)(C)OC(=O)N1CC(c2nnc(N)o2)C1 ZINC000307137247 538100794 /nfs/dbraw/zinc/10/07/94/538100794.db2.gz WUAHDMPIDVMBKR-UHFFFAOYSA-N 0 0 240.263 0.986 10 0 BCAERN CCS[C@H]1CCN(c2nnc(N)o2)C1 ZINC000307216847 351616510 /nfs/dbraw/zinc/61/65/10/351616510.db2.gz BUUGFTBDVMASFE-LURJTMIESA-N 0 0 214.294 0.984 10 0 BCAERN Cn1ncc([C@@H](O)C2CC(F)(F)C2)n1 ZINC000307215638 351618025 /nfs/dbraw/zinc/61/80/25/351618025.db2.gz BFEUDRKPIQWCJG-ZETCQYMHSA-N 0 0 203.192 0.894 10 0 BCAERN CN1CCN(C)[C@@H](C(=O)C2CCCC2)C1 ZINC000226059070 351669992 /nfs/dbraw/zinc/66/99/92/351669992.db2.gz VBPHQKCIXZOLFJ-LLVKDONJSA-N 0 0 210.321 0.992 10 0 BCAERN C[C@H]1C[C@@H](n2c(=O)[nH][nH]c2=S)CS1 ZINC000307242116 351747321 /nfs/dbraw/zinc/74/73/21/351747321.db2.gz IHRGBXHQCLRNIJ-CRCLSJGQSA-N 0 0 217.319 0.927 10 0 BCAERN Cc1nc(C(=O)[C@H]2COCCN2)cs1 ZINC000307244140 351748824 /nfs/dbraw/zinc/74/88/24/351748824.db2.gz KYZYMUNWDIVEFA-SSDOTTSWSA-N 0 0 212.274 0.623 10 0 BCAERN Cc1cc(Cl)nc(CS(C)(=O)=O)n1 ZINC000052788580 351787233 /nfs/dbraw/zinc/78/72/33/351787233.db2.gz QMPJXLIKTCEUTM-UHFFFAOYSA-N 0 0 220.681 0.983 10 0 BCAERN C[C@@H]1C[C@]2(NC(=S)NC2=O)[C@@H](C)O1 ZINC000307253996 351788121 /nfs/dbraw/zinc/78/81/21/351788121.db2.gz WNYBKLAAJCJRRG-LRMHIPNDSA-N 0 0 200.263 0.338 10 0 BCAERN Cn1nnc([C@@H](O)[C@H]2CCCS2)n1 ZINC000307250622 351758860 /nfs/dbraw/zinc/75/88/60/351758860.db2.gz PSJSRLVGNMCWSQ-RITPCOANSA-N 0 0 200.267 0.139 10 0 BCAERN Cn1cnnc1NC(=O)C(C)(C)Br ZINC000307252385 351770961 /nfs/dbraw/zinc/77/09/61/351770961.db2.gz SCFYOTFTCGLVNX-UHFFFAOYSA-N 0 0 247.096 0.927 10 0 BCAERN Cn1cc(C(=O)c2ccc(N)cc2)nn1 ZINC000307269351 351819650 /nfs/dbraw/zinc/81/96/50/351819650.db2.gz MWFWBNADZFLJPQ-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN CC1(C)OC[C@@H]([C@@H](O)CNC(=O)C2CC2)O1 ZINC000725269163 538101381 /nfs/dbraw/zinc/10/13/81/538101381.db2.gz MVFWHLUBJUFLLU-IUCAKERBSA-N 0 0 229.276 0.025 10 0 BCAERN CO[C@@H]1CN(Cc2nnc(Cl)s2)C[C@H]1O ZINC000307267310 351813852 /nfs/dbraw/zinc/81/38/52/351813852.db2.gz IKNQYQHNBOFWPG-PHDIDXHHSA-N 0 0 249.723 0.383 10 0 BCAERN CCC(=O)NC[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000725269275 538101431 /nfs/dbraw/zinc/10/14/31/538101431.db2.gz NXWZWFKSHJWAAU-YUMQZZPRSA-N 0 0 217.265 0.025 10 0 BCAERN Cn1cc(N)cc1C(=O)NC[C@H]1CCOC1 ZINC000040318940 180655017 /nfs/dbraw/zinc/65/50/17/180655017.db2.gz XZGQUZYCEGKACT-MRVPVSSYSA-N 0 0 223.276 0.374 10 0 BCAERN Cn1ncc(Br)c1CNO ZINC000307303094 351928415 /nfs/dbraw/zinc/92/84/15/351928415.db2.gz DQEQSSMUHQGJAX-UHFFFAOYSA-N 0 0 206.043 0.661 10 0 BCAERN CC1(C)SC[C@H]1NC(=O)C1COC1 ZINC000307295407 351907052 /nfs/dbraw/zinc/90/70/52/351907052.db2.gz PUXCFVNDHVGQFS-SSDOTTSWSA-N 0 0 201.291 0.643 10 0 BCAERN Nc1cnc2c(C(=O)N3CCCC3)cnn2c1 ZINC000040543721 187568215 /nfs/dbraw/zinc/56/82/15/187568215.db2.gz UFMRNRIBOYSQLB-UHFFFAOYSA-N 0 0 231.259 0.548 10 0 BCAERN COCCn1cnc2c1nc(N)nc2Cl ZINC000045955399 187570081 /nfs/dbraw/zinc/57/00/81/187570081.db2.gz XFJVRSLDZJPKOR-UHFFFAOYSA-N 0 0 227.655 0.708 10 0 BCAERN NC(=O)c1c(=O)cc[nH]c1C(F)(F)F ZINC000307310306 351969277 /nfs/dbraw/zinc/96/92/77/351969277.db2.gz PRONLJLGQJZXCO-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CC(=O)CC(=O)OCC(C)(C)OC(C)=O ZINC000022065520 187591770 /nfs/dbraw/zinc/59/17/70/187591770.db2.gz CWUSSQJYTJBVNJ-UHFFFAOYSA-N 0 0 216.233 0.850 10 0 in-vitro BCAERN C[C@@H]1SCC[C@H]1Nc1ncnc(N)n1 ZINC000307341699 352091291 /nfs/dbraw/zinc/09/12/91/352091291.db2.gz AFSZZROJKOVNBR-NTSWFWBYSA-N 0 0 211.294 0.760 10 0 BCAERN CC(C)NC(=O)NCc1cccc(N)n1 ZINC000725270440 538102027 /nfs/dbraw/zinc/10/20/27/538102027.db2.gz LDTUBNSUDXZIHH-UHFFFAOYSA-N 0 0 208.265 0.871 10 0 BCAERN Nc1c[nH]c(C(=O)N2CCC[C@H](CO)C2)c1 ZINC000036863705 187596506 /nfs/dbraw/zinc/59/65/06/187596506.db2.gz TZOKBDMWANTCKJ-QMMMGPOBSA-N 0 0 223.276 0.441 10 0 BCAERN CCOC(=O)CCC(=O)NC1(CO)CCCC1 ZINC000053068940 187611510 /nfs/dbraw/zinc/61/15/10/187611510.db2.gz VZTSKHPTXXAOCB-UHFFFAOYSA-N 0 0 243.303 0.751 10 0 BCAERN Cn1ccnc(NCC[C@@H]2CCCO2)c1=O ZINC000061751247 187612581 /nfs/dbraw/zinc/61/25/81/187612581.db2.gz AQBXGFLSMYGTMW-VIFPVBQESA-N 0 0 223.276 0.761 10 0 BCAERN CNc1cccc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000638402197 352208288 /nfs/dbraw/zinc/20/82/88/352208288.db2.gz IYKLACPMBYZZIO-SNVBAGLBSA-N 0 0 233.271 0.347 10 0 BCAERN CC(=O)OC(OC(C)=O)c1ccc[n+]([O-])c1 ZINC000089157587 187625908 /nfs/dbraw/zinc/62/59/08/187625908.db2.gz HXMQPSCODPESPG-UHFFFAOYSA-N 0 0 225.200 0.445 10 0 BCAERN Cc1ncc(CO)c(/C=N/NC(=O)C2CC2)c1O ZINC000003576627 352276191 /nfs/dbraw/zinc/27/61/91/352276191.db2.gz ZSINEVLEYMFSFP-LHHJGKSTSA-N 0 0 249.270 0.448 10 0 BCAERN CCS(=O)(=O)NCc1cccc(N)n1 ZINC000725270715 538102695 /nfs/dbraw/zinc/10/26/95/538102695.db2.gz QMKUVJDLDYZDFA-UHFFFAOYSA-N 0 0 215.278 0.103 10 0 BCAERN Cn1ccc(N[C@H]2CCS(=O)(=O)C2)n1 ZINC000037471955 180713066 /nfs/dbraw/zinc/71/30/66/180713066.db2.gz WNYMSQFNDURZMZ-ZETCQYMHSA-N 0 0 215.278 0.019 10 0 BCAERN CONCc1c(Br)nnn1C ZINC000307359552 352341979 /nfs/dbraw/zinc/34/19/79/352341979.db2.gz DKGILDAJWKTOSR-UHFFFAOYSA-N 0 0 221.058 0.229 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NCC[C@H]1CC=CCC1 ZINC000638602737 352438710 /nfs/dbraw/zinc/43/87/10/352438710.db2.gz YKDCIJVXLKNGNL-UWVGGRQHSA-N 0 0 239.319 0.052 10 0 BCAERN O=C([O-])C1C[NH+]([C@@H]2CCC[C@@]34C[C@@H](CO3)[C@H]24)C1 ZINC000725271931 538103525 /nfs/dbraw/zinc/10/35/25/538103525.db2.gz WACSMYAVTCFCCS-WHIUSJLISA-N 0 0 237.299 0.960 10 0 BCAERN C[C@H](C(=O)N[C@@H](C)C1CC1)n1cncn1 ZINC000045202453 323838779 /nfs/dbraw/zinc/83/87/79/323838779.db2.gz OFYCRRYTJDGHAM-JGVFFNPUSA-N 0 0 208.265 0.754 10 0 BCAERN CC(C)[C@@H](C)[N@@H+]1CC[C@](N)(C(=O)[O-])C1 ZINC000300230410 352557634 /nfs/dbraw/zinc/55/76/34/352557634.db2.gz YTDLKHYLSBEXOA-PSASIEDQSA-N 0 0 200.282 0.519 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1C(F)F ZINC000307410516 352586124 /nfs/dbraw/zinc/58/61/24/352586124.db2.gz GQUFTUFDJSXNCK-YFKPBYRVSA-N 0 0 214.237 0.310 10 0 BCAERN CC1(C)OCC[C@@H]1N1C(=S)N=NC1N ZINC000307412626 352589679 /nfs/dbraw/zinc/58/96/79/352589679.db2.gz KZEGGBLVNVNWAS-YFKPBYRVSA-N 0 0 214.294 0.889 10 0 BCAERN CSc1ccc(S(N)(=O)=O)cn1 ZINC000307446340 352602318 /nfs/dbraw/zinc/60/23/18/352602318.db2.gz DBSHDAGEWUEPLH-UHFFFAOYSA-N 0 0 204.276 0.451 10 0 BCAERN O=C(NCc1ccccc1)NN1CCOCC1 ZINC000232303499 352610207 /nfs/dbraw/zinc/61/02/07/352610207.db2.gz KFIMBSHEXGXBRA-UHFFFAOYSA-N 0 0 235.287 0.733 10 0 BCAERN O=C(NCc1ccccc1)NC1COC1 ZINC000232309110 352614456 /nfs/dbraw/zinc/61/44/56/352614456.db2.gz HBWQEUWLGFPCMR-UHFFFAOYSA-N 0 0 206.245 0.885 10 0 BCAERN O=C([O-])c1cc2n(n1)CCCC[C@@H]2[NH2+]CCO ZINC000725273096 538104573 /nfs/dbraw/zinc/10/45/73/538104573.db2.gz QXGQOUJDYSGQEQ-QMMMGPOBSA-N 0 0 239.275 0.388 10 0 BCAERN CCn1cnc([C@@H](N)c2cnsn2)c1 ZINC000307395672 352570463 /nfs/dbraw/zinc/57/04/63/352570463.db2.gz HWUFNWYMHOFTFN-QMMMGPOBSA-N 0 0 209.278 0.803 10 0 BCAERN Cn1ncc(CC(=O)[C@H]2CSCCS2)n1 ZINC000307400219 352572684 /nfs/dbraw/zinc/57/26/84/352572684.db2.gz ZNWDUZBUQYIGRB-SECBINFHSA-N 0 0 243.357 0.775 10 0 BCAERN NC(=O)CSc1cc(Br)ncn1 ZINC000300748357 352572874 /nfs/dbraw/zinc/57/28/74/352572874.db2.gz FBIDVPOLUSWCEF-UHFFFAOYSA-N 0 0 248.105 0.817 10 0 BCAERN CSC[C@H](C)c1nnc2n1CCNC2 ZINC000300978027 352581917 /nfs/dbraw/zinc/58/19/17/352581917.db2.gz RPWGMCSDIXIZIG-ZETCQYMHSA-N 0 0 212.322 0.848 10 0 BCAERN O=S(=O)(C1CCCC1)N1CCNC1 ZINC000307540594 352644173 /nfs/dbraw/zinc/64/41/73/352644173.db2.gz MXZYNMCGMWWPFZ-UHFFFAOYSA-N 0 0 204.295 0.122 10 0 BCAERN c1ncn(CCNOCc2ccccc2)n1 ZINC000307547762 352646484 /nfs/dbraw/zinc/64/64/84/352646484.db2.gz LWBKREHMJXPLFY-UHFFFAOYSA-N 0 0 218.260 1.000 10 0 BCAERN NC(=S)CN1CC(F)(F)C(F)(F)C1 ZINC000307552550 352648180 /nfs/dbraw/zinc/64/81/80/352648180.db2.gz UWDWZNADHBVWHJ-UHFFFAOYSA-N 0 0 216.203 0.859 10 0 BCAERN O=C([O-])C1C[NH+](C[C@@H]2CCCC[C@@H]2O)C1 ZINC000307553776 352648715 /nfs/dbraw/zinc/64/87/15/352648715.db2.gz FMVDNWASZXYVCR-WPRPVWTQSA-N 0 0 213.277 0.554 10 0 BCAERN O=S1(=O)CC[C@](O)(c2ccc[nH]2)C1 ZINC000307558863 352649295 /nfs/dbraw/zinc/64/92/95/352649295.db2.gz NCHQCUWPKRIXEO-MRVPVSSYSA-N 0 0 201.247 0.021 10 0 BCAERN O=C1C[C@H](Nc2cc(Cl)ncn2)CN1 ZINC000229240660 352664610 /nfs/dbraw/zinc/66/46/10/352664610.db2.gz RKVTZHPXHVMJMR-YFKPBYRVSA-N 0 0 212.640 0.430 10 0 BCAERN C[C@H]1[NH2+]CCN(C(=O)C(F)(F)F)[C@H]1C ZINC000307482648 352620206 /nfs/dbraw/zinc/62/02/06/352620206.db2.gz RIRSHUTWULUYKI-RITPCOANSA-N 0 0 210.199 0.758 10 0 BCAERN O=S1(=O)CC(Nc2ccnc(F)c2)C1 ZINC000307495960 352625388 /nfs/dbraw/zinc/62/53/88/352625388.db2.gz IUYAGNXTFBGKQP-UHFFFAOYSA-N 0 0 216.237 0.430 10 0 BCAERN C[C@@H]1[C@](O)(C2CCC2)CCS1(=O)=O ZINC000307499594 352626602 /nfs/dbraw/zinc/62/66/02/352626602.db2.gz RHMKXYSIRHKCOL-APPZFPTMSA-N 0 0 204.291 0.725 10 0 BCAERN C[C@](CO)(Nc1cccc(Cl)c1)C(N)=O ZINC000307510367 352628868 /nfs/dbraw/zinc/62/88/68/352628868.db2.gz OKHLRQZXMCQNFT-SNVBAGLBSA-N 0 0 228.679 0.988 10 0 BCAERN NS(=O)(=O)Oc1cnc(F)cc1Cl ZINC000307521664 352635584 /nfs/dbraw/zinc/63/55/84/352635584.db2.gz WDNDIOCZIOSWBU-UHFFFAOYSA-N 0 0 226.616 0.456 10 0 BCAERN O=C([N-][C@H]1CC12CC[NH2+]CC2)C(F)(F)F ZINC000307615479 352673390 /nfs/dbraw/zinc/67/33/90/352673390.db2.gz MSLJDAPIQSUTQW-LURJTMIESA-N 0 0 222.210 0.807 10 0 BCAERN CC(=O)c1cnn(Cc2cnn(C)n2)c1 ZINC000307631481 352723148 /nfs/dbraw/zinc/72/31/48/352723148.db2.gz YDFRUHFQFFDGAS-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN COc1c(F)c(F)ccc1S(N)(=O)=O ZINC000307661334 352748253 /nfs/dbraw/zinc/74/82/53/352748253.db2.gz VSYPXSFVBZEHCZ-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN Cn1ncc(Br)c1[C@@H]1CC(=O)N1 ZINC000307679550 352756574 /nfs/dbraw/zinc/75/65/74/352756574.db2.gz MRXQFEIRYFGUBF-YFKPBYRVSA-N 0 0 230.065 0.744 10 0 BCAERN CCC(C)(C)NC(=O)NCC1(F)CNC1 ZINC000725273379 538105152 /nfs/dbraw/zinc/10/51/52/538105152.db2.gz XSAPDRQONBROFY-UHFFFAOYSA-N 0 0 217.288 0.786 10 0 BCAERN Cn1cnnc1CNc1ccnc(Cl)n1 ZINC000051850368 180794545 /nfs/dbraw/zinc/79/45/45/180794545.db2.gz KFXBUZBKSWZQAZ-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN C/C(=C/Cl)C[NH2+][C@@H]1CC(=O)N(C)C1=O ZINC000393654958 352833815 /nfs/dbraw/zinc/83/38/15/352833815.db2.gz FNVCHHMFIULMSU-FXXDRWHHSA-N 0 0 216.668 0.476 10 0 BCAERN O=C(NC[C@@H]1CCCC12CC2)[C@H]1COCCN1 ZINC000638794454 352841590 /nfs/dbraw/zinc/84/15/90/352841590.db2.gz DGGSYONTZHCEAD-WDEREUQCSA-N 0 0 238.331 0.671 10 0 BCAERN CONC(=O)c1ncncc1Br ZINC000307687225 352920523 /nfs/dbraw/zinc/92/05/23/352920523.db2.gz CVKJEPZASXTLCV-UHFFFAOYSA-N 0 0 232.037 0.530 10 0 BCAERN Cc1cccc(CNn2nnnc2N)c1 ZINC000026482456 187906423 /nfs/dbraw/zinc/90/64/23/187906423.db2.gz ZFWIVOUENDLJGX-UHFFFAOYSA-N 0 0 204.237 0.307 10 0 BCAERN O=C(CCCCO)NC[C@@H]1CCC[C@@H]1O ZINC000092175467 538106237 /nfs/dbraw/zinc/10/62/37/538106237.db2.gz WXSYNOSQQKSVFO-UWVGGRQHSA-N 0 0 215.293 0.426 10 0 BCAERN Cn1ncc2c1ncnc2-n1ccc(N)n1 ZINC000040516747 180819805 /nfs/dbraw/zinc/81/98/05/180819805.db2.gz PYXWOFMQPJHNRW-UHFFFAOYSA-N 0 0 215.220 0.131 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC[C@H]1C[C@@H](OC)C1 ZINC000638805243 352979896 /nfs/dbraw/zinc/97/98/96/352979896.db2.gz GTVKWZXIWNTEAW-HLTSFMKQSA-N 0 0 200.282 0.136 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)NC[C@@H]1CCCO1 ZINC000343077961 352955518 /nfs/dbraw/zinc/95/55/18/352955518.db2.gz XZLSOJFCUVUOFU-GUBZILKMSA-N 0 0 228.292 0.642 10 0 BCAERN Cc1nnsc1C[C@H]1CCCNC1=O ZINC000306459930 353016690 /nfs/dbraw/zinc/01/66/90/353016690.db2.gz FCWQWFPAWYTQRC-SSDOTTSWSA-N 0 0 211.290 0.915 10 0 BCAERN COc1cc(-c2n[nH]c(=O)s2)sn1 ZINC000306544651 353023227 /nfs/dbraw/zinc/02/32/27/353023227.db2.gz VKTJCMQGPMHCQW-UHFFFAOYSA-N 0 0 215.259 0.964 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CCCO1)C(N)=S ZINC000040349958 187944566 /nfs/dbraw/zinc/94/45/66/187944566.db2.gz UVDDLKQTNCCQBP-LURJTMIESA-N 0 0 216.306 0.346 10 0 BCAERN O[C@H]1COC[C@H]1Nc1nsnc1Cl ZINC000306287257 353001734 /nfs/dbraw/zinc/00/17/34/353001734.db2.gz FHQKCQWNXPIXEL-DMTCNVIQSA-N 0 0 221.669 0.363 10 0 BCAERN CCc1ccc(N)cc1NS(N)(=O)=O ZINC000306710585 353036273 /nfs/dbraw/zinc/03/62/73/353036273.db2.gz QYEJFYQPTZBIAE-UHFFFAOYSA-N 0 0 215.278 0.447 10 0 BCAERN CCS(=O)(=O)n1nc(C)c(N)c1C ZINC000307174674 353059615 /nfs/dbraw/zinc/05/96/15/353059615.db2.gz QZKSUCQPCKEEBM-UHFFFAOYSA-N 0 0 203.267 0.280 10 0 BCAERN COc1nc([C@]2(O)CCN(C)C2)cs1 ZINC000307395076 353073358 /nfs/dbraw/zinc/07/33/58/353073358.db2.gz OLABOFXYCUJXFY-VIFPVBQESA-N 0 0 214.290 0.675 10 0 BCAERN C[C@@H]1CSC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000306850254 353043066 /nfs/dbraw/zinc/04/30/66/353043066.db2.gz ONMAQLDCWNJMNN-RFZPGFLSSA-N 0 0 217.319 0.784 10 0 BCAERN OC(COCC(F)F)COCC(F)F ZINC000072265696 187960721 /nfs/dbraw/zinc/96/07/21/187960721.db2.gz IJCPIBXGZXFQHJ-UHFFFAOYSA-N 0 0 220.162 0.911 10 0 BCAERN Cn1nccc1C(=O)NCc1cn[nH]c1 ZINC000038007035 180832322 /nfs/dbraw/zinc/83/23/22/180832322.db2.gz LLDUBOTWASPJIW-UHFFFAOYSA-N 0 0 205.221 0.073 10 0 BCAERN CC(=O)Nc1cc(C=O)nc(NC(C)=O)c1 ZINC000095765537 187975596 /nfs/dbraw/zinc/97/55/96/187975596.db2.gz GQJHXYZMWJLTQK-UHFFFAOYSA-N 0 0 221.216 0.811 10 0 BCAERN Nc1ncn([S@@](=O)C2CCCC2)n1 ZINC000307726440 353112060 /nfs/dbraw/zinc/11/20/60/353112060.db2.gz CYNRSCHUNRCYIL-ZDUSSCGKSA-N 0 0 200.267 0.315 10 0 BCAERN C[C@H](Nc1cnc(Br)cn1)C(N)=O ZINC000307723845 353112138 /nfs/dbraw/zinc/11/21/38/353112138.db2.gz WKKDHMBADULUAQ-BYPYZUCNSA-N 0 0 245.080 0.525 10 0 BCAERN Cc1c[nH]cc(C(=O)N[C@@H]2CCO[C@H]2C)c1=O ZINC000344766980 353112876 /nfs/dbraw/zinc/11/28/76/353112876.db2.gz YBIGSLDSLXSLFT-WCBMZHEXSA-N 0 0 236.271 0.591 10 0 BCAERN Cc1c[nH]c(=S)n1Cc1cn(C)nn1 ZINC000307593709 353086773 /nfs/dbraw/zinc/08/67/73/353086773.db2.gz HRVLFQBJEAXWNB-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN COc1cnn(-c2ncc(C=O)cn2)c1 ZINC000307633443 353088351 /nfs/dbraw/zinc/08/83/51/353088351.db2.gz NYBVNCXGFMEGDN-UHFFFAOYSA-N 0 0 204.189 0.483 10 0 BCAERN COCCn1cnnc1-c1csc(N)n1 ZINC000055189639 188008428 /nfs/dbraw/zinc/00/84/28/188008428.db2.gz YNPMDUZYISILPK-UHFFFAOYSA-N 0 0 225.277 0.630 10 0 BCAERN CC(C)C[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028000651 188010220 /nfs/dbraw/zinc/01/02/20/188010220.db2.gz GGSSXKYFUPFZKV-YUMQZZPRSA-N 0 0 216.281 0.339 10 0 BCAERN C[C@H](CCC(=O)[O-])[N@@H+]1CCNC(=O)CC1 ZINC000062101291 188013434 /nfs/dbraw/zinc/01/34/34/188013434.db2.gz MEABMCWLFUBJRG-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN O=C1NC(=O)[C@H](c2ncc(Cl)s2)N1 ZINC000223055895 353128908 /nfs/dbraw/zinc/12/89/08/353128908.db2.gz DXCOXCQAVZFOGO-GSVOUGTGSA-N 0 0 217.637 0.677 10 0 BCAERN O=C(N[C@H]1CC[S@](=O)C1)C1CCC1 ZINC000307730899 353120546 /nfs/dbraw/zinc/12/05/46/353120546.db2.gz LTDFEJBFZPHRRU-SDBXPKJASA-N 0 0 201.291 0.424 10 0 BCAERN CC(=O)NC1CN(C[C@@H](O)c2ccc(C)cc2)C1 ZINC000191729165 188003845 /nfs/dbraw/zinc/00/38/45/188003845.db2.gz JAFIQEKEJJHQSD-CQSZACIVSA-N 0 0 248.326 0.849 10 0 BCAERN Cn1nnnc1-c1cc(N)c(F)cc1F ZINC000042014897 180872526 /nfs/dbraw/zinc/87/25/26/180872526.db2.gz NZTXKTDHOHOKBK-UHFFFAOYSA-N 0 0 211.175 0.738 10 0 BCAERN OCc1nncn1CC1CCSCC1 ZINC000229440955 353166117 /nfs/dbraw/zinc/16/61/17/353166117.db2.gz HIOGGTUGNFHOAQ-UHFFFAOYSA-N 0 0 213.306 0.914 10 0 BCAERN Nc1ccc(=O)n(CO[C@@H]2CCOC2)c1 ZINC000308996778 538109993 /nfs/dbraw/zinc/10/99/93/538109993.db2.gz KDLGCCNLSXAJNL-SECBINFHSA-N 0 0 210.233 0.194 10 0 BCAERN Cc1nn(CO[C@@H]2CCOC2)c(C)c1N ZINC000309020441 538110033 /nfs/dbraw/zinc/11/00/33/538110033.db2.gz UGKXBLHGLBPSGI-SECBINFHSA-N 0 0 211.265 0.845 10 0 BCAERN Cn1sc(=O)n(-c2ccccc2)c1=O ZINC000000102712 180876907 /nfs/dbraw/zinc/87/69/07/180876907.db2.gz LSXPXEJAKMFTTI-UHFFFAOYSA-N 0 0 208.242 0.598 10 0 BCAERN Cn1nnnc1Sc1ccc(N)nc1 ZINC000019869336 180876936 /nfs/dbraw/zinc/87/69/36/180876936.db2.gz OXFLYERGJBKPOY-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN CCOC(OCC)[C@@H](C)C(=O)C(=O)OC ZINC000122018290 538110427 /nfs/dbraw/zinc/11/04/27/538110427.db2.gz IQPZDZWIBFWSPH-ZETCQYMHSA-N 0 0 218.249 0.764 10 0 BCAERN CCOC(=O)c1noc(-c2n[nH]cc2C)n1 ZINC000309321151 538111317 /nfs/dbraw/zinc/11/13/17/538111317.db2.gz GXNPKGUWATWLRO-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN C[C@@H]1CC[C@H]([C@H]2CCNc3nnnn32)O1 ZINC000300022925 538111360 /nfs/dbraw/zinc/11/13/60/538111360.db2.gz BUYNBWSLKPKJLF-BWZBUEFSSA-N 0 0 209.253 0.597 10 0 BCAERN Cc1nn(C[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000080015625 538111401 /nfs/dbraw/zinc/11/14/01/538111401.db2.gz VIQYLKYZGBXOIS-ZCFIWIBFSA-N 0 0 203.629 0.257 10 0 BCAERN C[C@@H](NC(=O)c1cnn(C)c1N)[C@H]1CCCO1 ZINC000134408851 538112188 /nfs/dbraw/zinc/11/21/88/538112188.db2.gz AXGFHYWKOGFRPA-VXNVDRBHSA-N 0 0 238.291 0.300 10 0 BCAERN CC(C)(O)CCN1CCCN(N)C1=O ZINC000127700912 353271680 /nfs/dbraw/zinc/27/16/80/353271680.db2.gz IBYOEWJMIWCNPJ-UHFFFAOYSA-N 0 0 201.270 0.149 10 0 BCAERN CC(=O)CCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337594951 188270429 /nfs/dbraw/zinc/27/04/29/188270429.db2.gz JPIGWZSKJVTTSV-RKDXNWHRSA-N 0 0 226.276 0.139 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCN(C=O)C1 ZINC000034597479 188271176 /nfs/dbraw/zinc/27/11/76/188271176.db2.gz XNGXGTSEVIWAEM-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN C[C@H](Nc1ccc(C(N)=S)cn1)C(N)=O ZINC000035795982 188278922 /nfs/dbraw/zinc/27/89/22/188278922.db2.gz YSINWEJXARZNMO-YFKPBYRVSA-N 0 0 224.289 0.002 10 0 BCAERN CC(=O)Nc1ccc(C(=O)N[C@H](C)CO)s1 ZINC000035204066 188284576 /nfs/dbraw/zinc/28/45/76/188284576.db2.gz ZMLYGDVLCAOIHY-ZCFIWIBFSA-N 0 0 242.300 0.817 10 0 BCAERN CN(C(=O)Cn1cc(N)cn1)c1ccccn1 ZINC000035321096 188285385 /nfs/dbraw/zinc/28/53/85/188285385.db2.gz OTSYZUBGTFACDG-UHFFFAOYSA-N 0 0 231.259 0.523 10 0 BCAERN NC(=O)c1ccc(S(N)(=O)=O)cc1Cl ZINC000036666981 188286595 /nfs/dbraw/zinc/28/65/95/188286595.db2.gz XVNLOZTZALBZSR-UHFFFAOYSA-N 0 0 234.664 0.086 10 0 BCAERN COc1ncccc1CN[C@@H](C)C(=O)NC1CC1 ZINC000037650684 188287137 /nfs/dbraw/zinc/28/71/37/188287137.db2.gz DRJRFAONMHPSPT-VIFPVBQESA-N 0 0 249.314 0.847 10 0 BCAERN CC(=O)CC(=O)N1CCN(C(=O)C(C)C)CC1 ZINC000037839236 188288230 /nfs/dbraw/zinc/28/82/30/188288230.db2.gz QCZFYBDHFOIPFV-UHFFFAOYSA-N 0 0 240.303 0.292 10 0 BCAERN CCCCC(=O)CC(=O)N[C@H]1CCOC1=O ZINC000038674348 188290580 /nfs/dbraw/zinc/29/05/80/188290580.db2.gz WMGXONSYPOENKA-VIFPVBQESA-N 0 0 227.260 0.568 10 0 BCAERN CC(C)N(C(N)=O)C1=CCN(O)C(=O)C1 ZINC000039097090 188290920 /nfs/dbraw/zinc/29/09/20/188290920.db2.gz DDMXTVZWYCEIHX-UHFFFAOYSA-N 0 0 213.237 0.764 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc(N)cc1N ZINC000040303358 188291405 /nfs/dbraw/zinc/29/14/05/188291405.db2.gz IMUXEIOINWGQEW-UHFFFAOYSA-N 0 0 223.276 0.352 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040471948 188292377 /nfs/dbraw/zinc/29/23/77/188292377.db2.gz ZVZJWDVCEODREY-IUCAKERBSA-N 0 0 228.292 0.293 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc(N)cc1F ZINC000043570777 188295785 /nfs/dbraw/zinc/29/57/85/188295785.db2.gz GZONGVIRYUDIIL-UHFFFAOYSA-N 0 0 226.251 0.909 10 0 BCAERN CC1(C)C[C@H]1[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000045118793 188298094 /nfs/dbraw/zinc/29/80/94/188298094.db2.gz RRVJOZRGDCGFMQ-JGVFFNPUSA-N 0 0 203.307 0.562 10 0 BCAERN CC(C)N1CC[C@@H]([NH2+][C@@H]2CCS(=O)(=O)C2)C1 ZINC000045649952 188298164 /nfs/dbraw/zinc/29/81/64/188298164.db2.gz YPCYGIYPBDBLJY-GHMZBOCLSA-N 0 0 246.376 0.246 10 0 BCAERN Cc1ccnc(NC(=O)c2n[nH]c(N)n2)c1 ZINC000055164519 188300486 /nfs/dbraw/zinc/30/04/86/188300486.db2.gz NGRDKGJENGAYEY-UHFFFAOYSA-N 0 0 218.220 0.343 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)CC(N)=S ZINC000070916897 188305873 /nfs/dbraw/zinc/30/58/73/188305873.db2.gz KMFDQSHHHKXRJW-RNFRBKRXSA-N 0 0 200.307 0.967 10 0 BCAERN CC(=O)N1CC[C@@H](c2nn(C)c3nccnc23)C1 ZINC000072381496 188306577 /nfs/dbraw/zinc/30/65/77/188306577.db2.gz GEVKVWNZNCNQNH-SECBINFHSA-N 0 0 245.286 0.699 10 0 BCAERN CC(C)Cn1ccc2c(nnc3ncnn32)c1=O ZINC000072466599 188307400 /nfs/dbraw/zinc/30/74/00/188307400.db2.gz QBLAPKXPDKWALT-UHFFFAOYSA-N 0 0 244.258 0.490 10 0 BCAERN CC(=O)O[C@@H]1CCCN2C(=O)C[C@@H](C)N[C@H]12 ZINC000255978630 188259971 /nfs/dbraw/zinc/25/99/71/188259971.db2.gz IHJKEXKQZOVXCL-ZOFUNIGCSA-N 0 0 226.276 0.248 10 0 BCAERN Cc1ccc(N)c(C(=O)N2CCNC(=O)[C@@H]2C)c1 ZINC000104138062 188323398 /nfs/dbraw/zinc/32/33/98/188323398.db2.gz NYBVWADZVMMOMN-VIFPVBQESA-N 0 0 247.298 0.538 10 0 BCAERN CC(=O)N1c2ccccc2C[C@@H]1C(N)=O ZINC000010255589 188323914 /nfs/dbraw/zinc/32/39/14/188323914.db2.gz KCOLTRVDLSBRRT-SNVBAGLBSA-N 0 0 204.229 0.450 10 0 BCAERN COc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])cc1F ZINC000077342985 188310910 /nfs/dbraw/zinc/31/09/10/188310910.db2.gz NHVNEVJTXFSOQS-IUCAKERBSA-N 0 0 229.207 0.280 10 0 BCAERN CC(C)[C@H](C)NC(=O)C[NH2+][C@@H]1CCC(=O)NC1 ZINC000104330712 188324381 /nfs/dbraw/zinc/32/43/81/188324381.db2.gz FVLXPCGTWPFNME-VHSXEESVSA-N 0 0 241.335 0.015 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(C[NH3+])cn2)CCO1 ZINC000104215158 188324391 /nfs/dbraw/zinc/32/43/91/188324391.db2.gz DFDCGZWSNVQBRB-VIFPVBQESA-N 0 0 235.287 0.401 10 0 BCAERN Nc1ccc([S@@](=O)CCO)c(F)c1 ZINC000130282323 353345458 /nfs/dbraw/zinc/34/54/58/353345458.db2.gz WFHSLJLKQZCSHE-CYBMUJFWSA-N 0 0 203.238 0.508 10 0 BCAERN Nc1ccc(F)cc1[S@@](=O)CCO ZINC000130292716 353345844 /nfs/dbraw/zinc/34/58/44/353345844.db2.gz QXLHQUPUGAECMT-CYBMUJFWSA-N 0 0 203.238 0.508 10 0 BCAERN Cc1nc(N)nc(OC(=O)N(C)C)c1C ZINC000006069078 188337363 /nfs/dbraw/zinc/33/73/63/188337363.db2.gz DIWQKLUHIVULSN-UHFFFAOYSA-N 0 0 210.237 0.736 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCNC(=O)[C@@H]1C ZINC000106516420 188344280 /nfs/dbraw/zinc/34/42/80/188344280.db2.gz KJNPDNTVUXFNQL-IUCAKERBSA-N 0 0 227.308 0.561 10 0 BCAERN CC1(C)C(=O)CC[C@@H]1[C@H]1NC(=O)NC1=O ZINC000107108466 188344977 /nfs/dbraw/zinc/34/49/77/188344977.db2.gz RKOHFYGRKLTPAK-IYSWYEEDSA-N 0 0 210.233 0.200 10 0 BCAERN C/C=C(/CC)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000188617869 188348734 /nfs/dbraw/zinc/34/87/34/188348734.db2.gz UVAOUMNYQCUQSC-PTDYZRSTSA-N 0 0 226.276 0.055 10 0 BCAERN C[C@H](O)CCn1cc(Br)c(N)n1 ZINC000133759679 353423354 /nfs/dbraw/zinc/42/33/54/353423354.db2.gz HCJRCRFXOOCRRU-YFKPBYRVSA-N 0 0 234.097 0.999 10 0 BCAERN CC(C)N(CCO)c1ncnc(Cl)c1N ZINC000062363762 188360031 /nfs/dbraw/zinc/36/00/31/188360031.db2.gz RUXGAMGFZKCUCJ-UHFFFAOYSA-N 0 0 230.699 0.919 10 0 BCAERN Cn1cncc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000236080059 188367251 /nfs/dbraw/zinc/36/72/51/188367251.db2.gz LKSCRGHUEGSSAO-ZJUUUORDSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)NCC1CC1 ZINC000334511011 353489271 /nfs/dbraw/zinc/48/92/71/353489271.db2.gz RFANAIMCJQIKRU-WPRPVWTQSA-N 0 0 212.293 0.951 10 0 BCAERN Cn1nccc1CC[C@H](O)c1cn[nH]c1 ZINC000309093378 538117592 /nfs/dbraw/zinc/11/75/92/538117592.db2.gz FTGVLFQEPNIFCP-JTQLQIEISA-N 0 0 206.249 0.809 10 0 BCAERN [NH3+]C[C@@H](C(=O)[O-])n1nnc2ccccc21 ZINC000300968609 363231371 /nfs/dbraw/zinc/23/13/71/363231371.db2.gz GYDNIVVXQSNCMH-QMMMGPOBSA-N 0 0 206.205 0.016 10 0 BCAERN CNS(=O)(=O)Nc1cc(Cl)ccc1N ZINC000160198208 353519676 /nfs/dbraw/zinc/51/96/76/353519676.db2.gz OTNQILFHHHVOOR-UHFFFAOYSA-N 0 0 235.696 0.798 10 0 BCAERN O=C1N[C@H](CF)C(=O)N1CCC1CCOCC1 ZINC000329457991 188408416 /nfs/dbraw/zinc/40/84/16/188408416.db2.gz QXLFXSHGNMXROY-SECBINFHSA-N 0 0 244.266 0.897 10 0 BCAERN CN(C(=O)C1COC1)[C@H]1CCSC1 ZINC000135149493 353530054 /nfs/dbraw/zinc/53/00/54/353530054.db2.gz IQLUGPJFORGEPX-QMMMGPOBSA-N 0 0 201.291 0.597 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2ncnc3[nH]ccc32)C1 ZINC000343317231 353653192 /nfs/dbraw/zinc/65/31/92/353653192.db2.gz HAQVFYLLVMIUKD-RKDXNWHRSA-N 0 0 248.286 0.544 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000252427100 363241201 /nfs/dbraw/zinc/24/12/01/363241201.db2.gz XGRVNQWUEPFHCK-HRDYMLBCSA-N 0 0 201.266 0.959 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@H](O)C1 ZINC000001420682 353656806 /nfs/dbraw/zinc/65/68/06/353656806.db2.gz MKIOAKIICSYKOC-ZETCQYMHSA-N 0 0 203.238 0.572 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCc2cnn(C)c2)O1 ZINC000178140477 366099230 /nfs/dbraw/zinc/09/92/30/366099230.db2.gz PVEWRFFVNCXZRJ-PSASIEDQSA-N 0 0 223.276 0.604 10 0 BCAERN CC(C)(C)OC(=O)N1CC(=O)C[C@H](O)C1 ZINC000306253533 324196074 /nfs/dbraw/zinc/19/60/74/324196074.db2.gz LYVPSBJYVLGYOE-ZETCQYMHSA-N 0 0 215.249 0.557 10 0 BCAERN CN(C)S(=O)(=O)Nc1cnc(Cl)cn1 ZINC000232113560 353694871 /nfs/dbraw/zinc/69/48/71/353694871.db2.gz ZEZWTJRUPDSQHI-UHFFFAOYSA-N 0 0 236.684 0.348 10 0 BCAERN Nc1ncc(Cl)c(OC2COC2)n1 ZINC000165806066 353711821 /nfs/dbraw/zinc/71/18/21/353711821.db2.gz HOFCILRJFGNDOO-UHFFFAOYSA-N 0 0 201.613 0.490 10 0 BCAERN O=S(=O)(c1c[nH]cn1)N1C[C@@H]2CCC[C@@H]21 ZINC000577917214 366102102 /nfs/dbraw/zinc/10/21/02/366102102.db2.gz LJOQUGKGNHAYIX-YUMQZZPRSA-N 0 0 227.289 0.583 10 0 BCAERN CC(C)Nc1snc(N)c1C(N)=O ZINC000232746950 353758177 /nfs/dbraw/zinc/75/81/77/353758177.db2.gz ATBRNTBTQXMQDV-UHFFFAOYSA-N 0 0 200.267 0.645 10 0 BCAERN C[C@H]1COCC[C@@]1(CC(=O)[O-])[NH+](C)C ZINC000300993677 363269663 /nfs/dbraw/zinc/26/96/63/363269663.db2.gz JQNNSMFDKPPVEG-WPRPVWTQSA-N 0 0 201.266 0.818 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ccns2)C1 ZINC000639151703 353849633 /nfs/dbraw/zinc/84/96/33/353849633.db2.gz OQDMZIIEWICIBT-DTWKUNHWSA-N 0 0 228.317 0.725 10 0 BCAERN COCC(=O)N1C[C@H](COC)OC(C)(C)C1 ZINC000343733451 353989144 /nfs/dbraw/zinc/98/91/44/353989144.db2.gz KLMOPHLKPCINOG-SECBINFHSA-N 0 0 231.292 0.285 10 0 BCAERN O=C1NCC[C@H]1NCc1ccc(F)cc1F ZINC000309593652 491057207 /nfs/dbraw/zinc/05/72/07/491057207.db2.gz TUWPBSUYUZOXFT-SNVBAGLBSA-N 0 0 226.226 0.943 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)NCC2CC2)C1 ZINC000334572016 354100948 /nfs/dbraw/zinc/10/09/48/354100948.db2.gz GWBIMABWYYHIAL-WPRPVWTQSA-N 0 0 212.293 0.809 10 0 BCAERN CC[C@@H](N[C@H](C)c1ncc(C)o1)C(N)=O ZINC000230642966 363316038 /nfs/dbraw/zinc/31/60/38/363316038.db2.gz OYPNMBNDOJHVNJ-HTQZYQBOSA-N 0 0 211.265 0.898 10 0 BCAERN Cc1cnc([C@@H](C)NCCOCCO)o1 ZINC000230645427 363316242 /nfs/dbraw/zinc/31/62/42/363316242.db2.gz COHKAAAQPPAZLW-SECBINFHSA-N 0 0 214.265 0.643 10 0 BCAERN COC(C)(C)CCSC[C@@H](O)CO ZINC000231033577 363335588 /nfs/dbraw/zinc/33/55/88/363335588.db2.gz BYUSVMRIBVSPFS-QMMMGPOBSA-N 0 0 208.323 0.888 10 0 BCAERN C[C@@H]1COCC[C@@]1(O)c1cnc(N)s1 ZINC000301028287 363341864 /nfs/dbraw/zinc/34/18/64/363341864.db2.gz QGVUSKCHWRLPEP-MUWHJKNJSA-N 0 0 214.290 0.969 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCOC[C@@H]2C ZINC000301039721 363359938 /nfs/dbraw/zinc/35/99/38/363359938.db2.gz VRVUYWCDZGWUJM-HGNGGELXSA-N 0 0 200.234 0.744 10 0 BCAERN CO[C@@H]1C[C@@H](CO)[N@H+](CCOCC2CC2)C1 ZINC000344704643 354352854 /nfs/dbraw/zinc/35/28/54/354352854.db2.gz IKQRVIUOLOPZOC-NWDGAFQWSA-N 0 0 229.320 0.495 10 0 BCAERN Cc1c[nH]cc1C(=O)N1C[C@H](F)C[C@H]1CO ZINC000334629170 354371047 /nfs/dbraw/zinc/37/10/47/354371047.db2.gz SVGVWUBXIRIAHY-BDAKNGLRSA-N 0 0 226.251 0.868 10 0 BCAERN CCc1cc(N2CCO[C@H](CO)C2)ncn1 ZINC000086831448 491064643 /nfs/dbraw/zinc/06/46/43/491064643.db2.gz AAZBPMWEIXGIMS-JTQLQIEISA-N 0 0 223.276 0.237 10 0 BCAERN CC(C)COCCN1CCO[C@H](CO)C1 ZINC000232670353 363378046 /nfs/dbraw/zinc/37/80/46/363378046.db2.gz APTGUYRKVBPRIA-NSHDSACASA-N 0 0 217.309 0.352 10 0 BCAERN CCC(=O)CCCN1CCO[C@@H](CO)C1 ZINC000232860193 363386957 /nfs/dbraw/zinc/38/69/57/363386957.db2.gz GWNRWJTZEKZPOZ-LLVKDONJSA-N 0 0 215.293 0.439 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2cccnn2)C1=O ZINC000084407155 355362850 /nfs/dbraw/zinc/36/28/50/355362850.db2.gz OHSVFEZIJLACOU-SSDOTTSWSA-N 0 0 220.232 0.036 10 0 BCAERN CN1CCC[C@H]([NH+]2CC(CC(=O)[O-])C2)C1 ZINC000134364535 355554428 /nfs/dbraw/zinc/55/44/28/355554428.db2.gz RYHBSNUOQWUJMO-JTQLQIEISA-N 0 0 212.293 0.487 10 0 BCAERN Cc1oncc1CN1C[C@H](F)C[C@H]1CO ZINC000335835264 355562152 /nfs/dbraw/zinc/56/21/52/355562152.db2.gz RGOZSGXFKATZES-ZJUUUORDSA-N 0 0 214.240 0.888 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H](CO)CC(F)F)O1 ZINC000430520284 191628181 /nfs/dbraw/zinc/62/81/81/191628181.db2.gz NZCSCYDCLWHTDO-GJMOJQLCSA-N 0 0 237.246 0.686 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)C[C@@H](O)C(C)(C)C ZINC000379490327 358498119 /nfs/dbraw/zinc/49/81/19/358498119.db2.gz PFDXNRVXIUDXEJ-HTQZYQBOSA-N 0 0 203.282 0.798 10 0 BCAERN C[C@H]1OCC[C@H]1c1nc(N)nc(=S)[nH]1 ZINC000137325868 355770892 /nfs/dbraw/zinc/77/08/92/355770892.db2.gz VOSAYSUKSDUHLA-RFZPGFLSSA-N 0 0 212.278 0.635 10 0 BCAERN Nc1nc(Cl)nc([C@H]2CCOC2)n1 ZINC000137359523 355808322 /nfs/dbraw/zinc/80/83/22/355808322.db2.gz KMLIUZBPFXTRMF-BYPYZUCNSA-N 0 0 200.629 0.611 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1nccn(C)c1=O ZINC000399236078 355868461 /nfs/dbraw/zinc/86/84/61/355868461.db2.gz DWOWTJKYPSMWMH-IUCAKERBSA-N 0 0 223.276 0.130 10 0 BCAERN Nc1nc(Cl)nc(-c2cnns2)n1 ZINC000137363880 355828686 /nfs/dbraw/zinc/82/86/86/355828686.db2.gz MOUFCRIAENLLJE-UHFFFAOYSA-N 0 0 214.641 0.626 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@@H]2CC[C@@H](C)C2)C1 ZINC000336037831 134060049 /nfs/dbraw/zinc/06/00/49/134060049.db2.gz MBWRTZHUCIFADC-PSASIEDQSA-N 0 0 239.319 0.705 10 0 BCAERN NC(=O)CC(=O)CCCOc1ccccn1 ZINC000005332401 181218124 /nfs/dbraw/zinc/21/81/24/181218124.db2.gz RYFPPMFOISVFAS-UHFFFAOYSA-N 0 0 222.244 0.685 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1cc(C#N)cnn1 ZINC000399311839 355931200 /nfs/dbraw/zinc/93/12/00/355931200.db2.gz CLXALIHSJVDLOL-WPRPVWTQSA-N 0 0 218.260 0.698 10 0 BCAERN NC(=O)C1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000019836670 181216854 /nfs/dbraw/zinc/21/68/54/181216854.db2.gz QOUGVVRRQPBPDJ-UHFFFAOYSA-N 0 0 248.282 0.730 10 0 BCAERN NC(=O)C1CCN(C(=O)c2ccc[nH]2)CC1 ZINC000070870831 181216940 /nfs/dbraw/zinc/21/69/40/181216940.db2.gz COPUREKXQUHKFX-UHFFFAOYSA-N 0 0 221.260 0.352 10 0 BCAERN NC(=O)C1CCN(c2ccc(C=O)o2)CC1 ZINC000050544096 181217481 /nfs/dbraw/zinc/21/74/81/181217481.db2.gz FQXKSYXYTAMZEI-UHFFFAOYSA-N 0 0 222.244 0.794 10 0 BCAERN NC(=O)CCN1CCc2ccc(N)cc21 ZINC000034974207 181224021 /nfs/dbraw/zinc/22/40/21/181224021.db2.gz DFQAPDRJOGSOQD-UHFFFAOYSA-N 0 0 205.261 0.507 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@@H](C)[C@@H]1C ZINC000167410537 355992493 /nfs/dbraw/zinc/99/24/93/355992493.db2.gz PEKXLTWRPUCTAL-GUBZILKMSA-N 0 0 215.293 0.905 10 0 BCAERN C[C@H]([NH2+][C@H]1CCC[C@]1(C)CO)C(N)=O ZINC000389281977 355949447 /nfs/dbraw/zinc/94/94/47/355949447.db2.gz SGKHNDRKLHNAMP-OYNCUSHFSA-N 0 0 200.282 0.001 10 0 BCAERN NC(=O)CCCNC(=O)c1cccc(F)c1N ZINC000054208238 181222391 /nfs/dbraw/zinc/22/23/91/181222391.db2.gz PYHCAISDKXMZSA-UHFFFAOYSA-N 0 0 239.250 0.403 10 0 BCAERN NC(=O)CC[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028006 181223345 /nfs/dbraw/zinc/22/33/45/181223345.db2.gz XGFMBIZJMQVVSN-MRVPVSSYSA-N 0 0 214.265 0.191 10 0 BCAERN CC(C)[C@@]1(C)C[C@H]1NC(=O)C1(CO)COC1 ZINC000333581965 191946241 /nfs/dbraw/zinc/94/62/41/191946241.db2.gz AGODQDNJYWQSLS-MWLCHTKSSA-N 0 0 227.304 0.546 10 0 BCAERN Cc1noc(CN2C[C@H](F)C[C@@H]2CO)n1 ZINC000351629732 356035912 /nfs/dbraw/zinc/03/59/12/356035912.db2.gz PYZQDIMILJDYSU-HTQZYQBOSA-N 0 0 215.228 0.283 10 0 BCAERN NC(=O)COc1ccc(Cl)cc1N ZINC000019505032 181239508 /nfs/dbraw/zinc/23/95/08/181239508.db2.gz QKVRVJXIRRMENP-UHFFFAOYSA-N 0 0 200.625 0.786 10 0 BCAERN NC(=O)CCNc1ncnc2ccsc21 ZINC000035732293 181226216 /nfs/dbraw/zinc/22/62/16/181226216.db2.gz ZSBCFRVWWCSGFE-UHFFFAOYSA-N 0 0 222.273 0.979 10 0 BCAERN NC(=O)CCOCCCc1ccncc1 ZINC000043639329 181226892 /nfs/dbraw/zinc/22/68/92/181226892.db2.gz JCLBKUIGSIYKEJ-UHFFFAOYSA-N 0 0 208.261 0.906 10 0 BCAERN NC(=O)CC[S@@](=O)c1ccccc1N ZINC000048758753 181227457 /nfs/dbraw/zinc/22/74/57/181227457.db2.gz GLLCLCBGLLOHPO-AWEZNQCLSA-N 0 0 212.274 0.252 10 0 BCAERN NC(=O)CNC(=O)c1cc(N)nc2ccccc21 ZINC000050697822 181234133 /nfs/dbraw/zinc/23/41/33/181234133.db2.gz ZUZFLTMZUBAJSZ-UHFFFAOYSA-N 0 0 244.254 0.032 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1cccc(Cl)c1 ZINC000037481741 181241698 /nfs/dbraw/zinc/24/16/98/181241698.db2.gz IPNYWTAAJDIUOD-MRVPVSSYSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)N1CCC(Nc2cn[nH]c2)CC1 ZINC000037260932 181250975 /nfs/dbraw/zinc/25/09/75/181250975.db2.gz SGVMDOKYZCJWQR-UHFFFAOYSA-N 0 0 209.253 0.365 10 0 BCAERN NC(=O)Cc1ncn(-c2ccccc2)n1 ZINC000001857562 181247513 /nfs/dbraw/zinc/24/75/13/181247513.db2.gz OENPFJGNWIQYEE-UHFFFAOYSA-N 0 0 202.217 0.295 10 0 BCAERN CCn1c(C)nnc1CN1C[C@@H](C)[C@H](O)C1 ZINC000351821227 356091089 /nfs/dbraw/zinc/09/10/89/356091089.db2.gz GZJUISBJTYLJTJ-PSASIEDQSA-N 0 0 224.308 0.419 10 0 BCAERN NC(=O)N[C@H]1CCN(c2ccccc2)C1 ZINC000106510497 181261949 /nfs/dbraw/zinc/26/19/49/181261949.db2.gz OLNWZTGPJAMPKE-VIFPVBQESA-N 0 0 205.261 0.934 10 0 BCAERN NC(=O)[C@@H](N)c1ccccc1OC(F)F ZINC000037460162 181264965 /nfs/dbraw/zinc/26/49/65/181264965.db2.gz VBEVNLKGNWJCMQ-ZETCQYMHSA-N 0 0 216.187 0.773 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246493684 181269579 /nfs/dbraw/zinc/26/95/79/181269579.db2.gz PNMXJIOEEKPLPE-AEJSXWLSSA-N 0 0 222.288 0.509 10 0 BCAERN NC(=O)[C@@H]1CCCN1Cc1cccnc1N ZINC000052718284 181270517 /nfs/dbraw/zinc/27/05/17/181270517.db2.gz XFCZZQHKIDUBMG-VIFPVBQESA-N 0 0 220.276 0.114 10 0 BCAERN NC(=O)[C@@H]1COCCN1Cc1cccc(F)c1 ZINC000092231462 181272748 /nfs/dbraw/zinc/27/27/48/181272748.db2.gz URXYEMBSFIWAQW-NSHDSACASA-N 0 0 238.262 0.512 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1ccncc1Br ZINC000216541480 356392540 /nfs/dbraw/zinc/39/25/40/356392540.db2.gz QLAUOGVCMMHRDC-LURJTMIESA-N 0 0 231.049 0.929 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)c1ccsc1 ZINC000091785817 181273079 /nfs/dbraw/zinc/27/30/79/181273079.db2.gz MSFYOTHWDFZUNT-QMMMGPOBSA-N 0 0 240.284 0.074 10 0 BCAERN NC(=O)[C@@]1(NCC2CC2)COc2cc(O)ccc21 ZINC000038000891 181275865 /nfs/dbraw/zinc/27/58/65/181275865.db2.gz VTGXRODYZNUWAQ-CYBMUJFWSA-N 0 0 248.282 0.465 10 0 BCAERN CCN1CN(C(=O)[C@@H]2CC[C@@H](C)O2)CC1=O ZINC000190574003 356444676 /nfs/dbraw/zinc/44/46/76/356444676.db2.gz ZGRDKFOCJUXQAT-BDAKNGLRSA-N 0 0 226.276 0.202 10 0 BCAERN NC(=O)[C@H](N)c1ccccc1OC(F)F ZINC000037460163 181277144 /nfs/dbraw/zinc/27/71/44/181277144.db2.gz VBEVNLKGNWJCMQ-SSDOTTSWSA-N 0 0 216.187 0.773 10 0 BCAERN CCOC(=O)C(OC(C)=O)=C(O)CC ZINC000137506750 356448096 /nfs/dbraw/zinc/44/80/96/356448096.db2.gz PSYYVBOSHIMNKN-MRVPVSSYSA-N 0 0 202.206 0.460 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1COCC(=O)C1 ZINC000146020093 356483910 /nfs/dbraw/zinc/48/39/10/356483910.db2.gz AHPAKDHLONQYCU-ZETCQYMHSA-N 0 0 215.249 0.869 10 0 BCAERN C[C@@H]1CN(C2=NC(=O)CS2)C[C@H](C)O1 ZINC000141653154 356466289 /nfs/dbraw/zinc/46/62/89/356466289.db2.gz ZXGOZTARKVHXEQ-KNVOCYPGSA-N 0 0 214.290 0.725 10 0 BCAERN COc1cc2c(cc1OC)C(=CC(N)=O)NCC2 ZINC000142900225 356471146 /nfs/dbraw/zinc/47/11/46/356471146.db2.gz RUUDFUZVWHZDGD-JXMROGBWSA-N 0 0 248.282 0.676 10 0 BCAERN NC(=O)[C@H](Nc1ccccc1)[C@H]1CCOC1 ZINC000037941845 181277721 /nfs/dbraw/zinc/27/77/21/181277721.db2.gz ZENCNUBJYRCATC-GXSJLCMTSA-N 0 0 220.272 0.989 10 0 BCAERN NC(=O)[C@](O)(c1ccccc1)C(F)(F)F ZINC000013974375 181284581 /nfs/dbraw/zinc/28/45/81/181284581.db2.gz KCCGYHFRRRMLAU-MRVPVSSYSA-N 0 0 219.162 0.922 10 0 BCAERN NC(=O)[C@H]1CCC[C@@H]1Nc1ncc(F)cn1 ZINC000301808847 181282799 /nfs/dbraw/zinc/28/27/99/181282799.db2.gz ZHGWDNJJJXFOQC-YUMQZZPRSA-N 0 0 224.239 0.682 10 0 BCAERN NC(=O)[C@H]1COCCN1CCc1ccccc1 ZINC000092229750 181283232 /nfs/dbraw/zinc/28/32/32/181283232.db2.gz YEJKLSPGFAUNGB-GFCCVEGCSA-N 0 0 234.299 0.415 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)C[C@H]1C=CCC1 ZINC000091785937 181283586 /nfs/dbraw/zinc/28/35/86/181283586.db2.gz JHDFNHZWHFDMSW-VHSXEESVSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)c1[nH]c(-c2ccccc2)nc1N ZINC000013542581 181285715 /nfs/dbraw/zinc/28/57/15/181285715.db2.gz LFDIHAOPZBSKLD-UHFFFAOYSA-N 0 0 202.217 0.758 10 0 BCAERN NC(=O)[C@]1(O)CCCN(C(=O)CCC2CC2)C1 ZINC000375756676 181284431 /nfs/dbraw/zinc/28/44/31/181284431.db2.gz WWKQGUMQVLBEHF-LBPRGKRZSA-N 0 0 240.303 0.015 10 0 BCAERN CCN1CCN(CC(F)(F)CN)CC1 ZINC000379660421 538455928 /nfs/dbraw/zinc/45/59/28/538455928.db2.gz PDYCRIUZXFBWDE-UHFFFAOYSA-N 0 0 207.268 0.218 10 0 BCAERN CN(c1nc(N)nc(C2CC2)n1)C1CC1 ZINC000379808771 538459978 /nfs/dbraw/zinc/45/99/78/538459978.db2.gz NJMIWPITPYHROF-UHFFFAOYSA-N 0 0 205.265 0.760 10 0 BCAERN NC(=O)c1cc(=O)c2cc(N)ccc2o1 ZINC000076902063 181287571 /nfs/dbraw/zinc/28/75/71/181287571.db2.gz MLLFKEYEVVZHMW-UHFFFAOYSA-N 0 0 204.185 0.474 10 0 BCAERN CC(C)N1C[C@@H](C(=O)OC(C)(C)C)NCC1=O ZINC000675056937 538479504 /nfs/dbraw/zinc/47/95/04/538479504.db2.gz ZGCIXLZYGMLCHW-VIFPVBQESA-N 0 0 242.319 0.537 10 0 BCAERN O=C([O-])[C@H]1CC[C@H](C2CCOCC2)C[NH2+]1 ZINC000675059557 538484069 /nfs/dbraw/zinc/48/40/69/538484069.db2.gz IVLGMEVWJSHEDS-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN CCS(=O)(=O)c1cccnc1C(=N)NO ZINC000675058139 538480536 /nfs/dbraw/zinc/48/05/36/538480536.db2.gz USDFSLAALXXADW-UHFFFAOYSA-N 0 0 229.261 0.179 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CC[C@H](C(N)=O)CN1 ZINC000675051087 538473624 /nfs/dbraw/zinc/47/36/24/538473624.db2.gz KJVHDRWQMRQMJP-YUMQZZPRSA-N 0 0 228.292 0.182 10 0 BCAERN CCn1ccnc1-c1cnn(CCO)c1N ZINC000675055474 538476008 /nfs/dbraw/zinc/47/60/08/538476008.db2.gz UKBSZRCEVIKAIK-UHFFFAOYSA-N 0 0 221.264 0.341 10 0 BCAERN COC(=O)CCCn1cc(C=O)c(C)n1 ZINC000675068394 538496319 /nfs/dbraw/zinc/49/63/19/538496319.db2.gz PLRFCWZLRUUVRF-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN OC[C@H](O)CNc1ncc(F)cc1F ZINC000160375170 356661534 /nfs/dbraw/zinc/66/15/34/356661534.db2.gz IYWYPWZWVDBGDJ-ZCFIWIBFSA-N 0 0 204.176 0.125 10 0 BCAERN CC(C)(C)OC(=O)NC1C[C@@H](O)[C@H](O)C1 ZINC000675060781 538487221 /nfs/dbraw/zinc/48/72/21/538487221.db2.gz OUKPLRJCZUQNRI-HTQZYQBOSA-N 0 0 217.265 0.395 10 0 BCAERN Cc1occc1C(=O)N[C@H](C)C(N)=S ZINC000040351850 356652307 /nfs/dbraw/zinc/65/23/07/356652307.db2.gz NWFMGSGIACMJPC-RXMQYKEDSA-N 0 0 212.274 0.992 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]12 ZINC000675068528 538496975 /nfs/dbraw/zinc/49/69/75/538496975.db2.gz BIRDAECCBDABLF-AXTSPUMRSA-N 0 0 241.287 0.073 10 0 BCAERN C[C@H]1CN(c2ccc(C=O)nc2)C[C@@H]1O ZINC000675064978 538491925 /nfs/dbraw/zinc/49/19/25/538491925.db2.gz ZPRDHRWXZLCDQH-KWQFWETISA-N 0 0 206.245 0.711 10 0 BCAERN C[C@@H]1CN(c2ccc(C=O)nc2)C[C@H]1O ZINC000675064982 538491928 /nfs/dbraw/zinc/49/19/28/538491928.db2.gz ZPRDHRWXZLCDQH-LDYMZIIASA-N 0 0 206.245 0.711 10 0 BCAERN COc1ncncc1-c1c(N)cnn1C ZINC000675069059 538497413 /nfs/dbraw/zinc/49/74/13/538497413.db2.gz GDWJGEKNSSLVRO-UHFFFAOYSA-N 0 0 205.221 0.468 10 0 BCAERN Cn1c(N)[nH+]c2cc(CC(=O)[O-])ccc21 ZINC000675068173 538495624 /nfs/dbraw/zinc/49/56/24/538495624.db2.gz URMAZODEZFUJFK-UHFFFAOYSA-N 0 0 205.217 0.783 10 0 BCAERN CC(=O)N1CCCC[C@H]1CC[S@](N)=O ZINC000675068780 538496795 /nfs/dbraw/zinc/49/67/95/538496795.db2.gz SUAGSDMAMCSBET-LKFCYVNXSA-N 0 0 218.322 0.400 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([S@@](N)=O)C1 ZINC000675071089 538501651 /nfs/dbraw/zinc/50/16/51/538501651.db2.gz GYXAIZLHFDRWFK-MLXNANBUSA-N 0 0 234.321 0.618 10 0 BCAERN COC(=O)[C@@H]1CCCC[C@H]1[S@@](N)=O ZINC000675070541 538501898 /nfs/dbraw/zinc/50/18/98/538501898.db2.gz BBYXFQYNSXHEHR-FWXDICJISA-N 0 0 205.279 0.341 10 0 BCAERN COC(=O)C1(C[S@@](N)=O)CCCC1 ZINC000675071949 538502540 /nfs/dbraw/zinc/50/25/40/538502540.db2.gz UMAFBTMVLGOTHH-ZDUSSCGKSA-N 0 0 205.279 0.342 10 0 BCAERN N[S@@](=O)C1CN(C(=O)C2CCCC2)C1 ZINC000675072054 538502731 /nfs/dbraw/zinc/50/27/31/538502731.db2.gz WBLJKNIKSMWTMW-AWEZNQCLSA-N 0 0 216.306 0.010 10 0 BCAERN CC(C)(C)OC(=O)N1CC([S@@](N)=O)C1 ZINC000675071457 538502781 /nfs/dbraw/zinc/50/27/81/538502781.db2.gz LUSWWDHFPZCZRL-AWEZNQCLSA-N 0 0 220.294 0.228 10 0 BCAERN [NH3+]Cc1csc([N-]S(=O)(=O)C2CC2)n1 ZINC000675072365 538503500 /nfs/dbraw/zinc/50/35/00/538503500.db2.gz BRBVWSFIFSCOQT-UHFFFAOYSA-N 0 0 233.318 0.506 10 0 BCAERN OCc1nnn(C2COC2)c1Br ZINC000675074518 538507351 /nfs/dbraw/zinc/50/73/51/538507351.db2.gz YETYVEOYOCIYPY-UHFFFAOYSA-N 0 0 234.053 0.104 10 0 BCAERN COC(=O)[C@H]1CCN(c2cncc(C=O)c2)C1 ZINC000675069581 538498410 /nfs/dbraw/zinc/49/84/10/538498410.db2.gz ZEBIYZJNZNLJOC-JTQLQIEISA-N 0 0 234.255 0.893 10 0 BCAERN CC(C)(C)OC(=O)NO[C@@H](CO)[C@H]1CCOC1 ZINC000675080864 538520067 /nfs/dbraw/zinc/52/00/67/538520067.db2.gz WVEXFPUVSZNLDW-IUCAKERBSA-N 0 0 247.291 0.840 10 0 BCAERN CC(C)COC[C@@H]1CCS(=O)(=O)N1 ZINC000675082101 538523358 /nfs/dbraw/zinc/52/33/58/538523358.db2.gz SKLRADVYAXKUSW-QMMMGPOBSA-N 0 0 207.295 0.351 10 0 BCAERN CCCC(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1 ZINC000173881329 535341131 /nfs/dbraw/zinc/34/11/31/535341131.db2.gz AUVKAMPGQQBLCS-NWDGAFQWSA-N 0 0 240.347 0.966 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2cccn2)C1 ZINC000086626752 538558089 /nfs/dbraw/zinc/55/80/89/538558089.db2.gz METFWPDHRGEFFF-WPRPVWTQSA-N 0 0 209.249 0.651 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H](n2cccn2)C1 ZINC000086604664 538558175 /nfs/dbraw/zinc/55/81/75/538558175.db2.gz FIYOWOSVVFHFGB-WPRPVWTQSA-N 0 0 209.249 0.780 10 0 BCAERN CC(C)NC(=O)c1cnn2c1NCCC2 ZINC000220146122 538536415 /nfs/dbraw/zinc/53/64/15/538536415.db2.gz CHWLFIVTLQDWLB-UHFFFAOYSA-N 0 0 208.265 0.837 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCCOCC2 ZINC000085657921 538543897 /nfs/dbraw/zinc/54/38/97/538543897.db2.gz SCXDKJZXELMSRH-UWVGGRQHSA-N 0 0 200.234 0.888 10 0 BCAERN OCc1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000085802964 538547085 /nfs/dbraw/zinc/54/70/85/538547085.db2.gz YJCGWDMZYPMWPT-JGVFFNPUSA-N 0 0 225.248 0.098 10 0 BCAERN NS(=O)(=O)[C@@H]1CCOC2(CCOCC2)C1 ZINC000086904950 538562033 /nfs/dbraw/zinc/56/20/33/538562033.db2.gz CVHZECSMIBDABH-MRVPVSSYSA-N 0 0 235.305 0.003 10 0 BCAERN NS(=O)(=O)[C@H]1CCO[C@]2(CCSC2)C1 ZINC000086904937 538562123 /nfs/dbraw/zinc/56/21/23/538562123.db2.gz SHYWVIKVDUWSID-JGVFFNPUSA-N 0 0 237.346 0.330 10 0 BCAERN C[C@H](CO)NC1=NS(=O)(=O)c2ccccc21 ZINC000035200096 356703800 /nfs/dbraw/zinc/70/38/00/356703800.db2.gz NAGHOYOGUIRFBO-SSDOTTSWSA-N 0 0 240.284 0.106 10 0 BCAERN Nc1cn(CCOCC(F)(F)F)nn1 ZINC000086491487 538554963 /nfs/dbraw/zinc/55/49/63/538554963.db2.gz LPNQPHXHCGNSOZ-UHFFFAOYSA-N 0 0 210.159 0.439 10 0 BCAERN CC(C)n1ncnc1Cn1cc(N)nn1 ZINC000086491459 538555165 /nfs/dbraw/zinc/55/51/65/538555165.db2.gz ZJSZQWJPSIIVPY-UHFFFAOYSA-N 0 0 207.241 0.081 10 0 BCAERN CCn1nc(C)cc1Cn1cc(N)nn1 ZINC000086491588 538555812 /nfs/dbraw/zinc/55/58/12/538555812.db2.gz GFUDHYAQVLICKW-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2cncn2)C1 ZINC000086626851 538557158 /nfs/dbraw/zinc/55/71/58/538557158.db2.gz YNVCJQVVCGOPLV-VXNVDRBHSA-N 0 0 210.237 0.046 10 0 BCAERN Cc1nn(C)c(Cn2cnc(N)n2)c1Cl ZINC000084270979 538529040 /nfs/dbraw/zinc/52/90/40/538529040.db2.gz SWQPSNLVOJJZKX-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN C[C@H](O)Cn1cc(N)cc(Br)c1=O ZINC000087606973 538568670 /nfs/dbraw/zinc/56/86/70/538568670.db2.gz QNZFKDVPEFBELN-YFKPBYRVSA-N 0 0 247.092 0.574 10 0 BCAERN CCC(CC)Cn1cc(N)c(=O)[nH]c1=O ZINC000129111068 538572433 /nfs/dbraw/zinc/57/24/33/538572433.db2.gz RSWHCAWEQPDUAZ-UHFFFAOYSA-N 0 0 211.265 0.555 10 0 BCAERN CCc1cc2[nH]c(=O)cc(COC)n2n1 ZINC000129395191 538573962 /nfs/dbraw/zinc/57/39/62/538573962.db2.gz IJHLZNUETWZRKO-UHFFFAOYSA-N 0 0 207.233 0.731 10 0 BCAERN COc1nc2ncc(Br)cn2n1 ZINC000129359094 538574938 /nfs/dbraw/zinc/57/49/38/538574938.db2.gz MCLSMIYJTGJQDN-UHFFFAOYSA-N 0 0 229.037 0.895 10 0 BCAERN C[C@H](COCc1ccccc1)S(N)(=O)=O ZINC000222231524 538576202 /nfs/dbraw/zinc/57/62/02/538576202.db2.gz GVRBPIRAUXBVEI-SECBINFHSA-N 0 0 229.301 0.880 10 0 BCAERN CN(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000090725924 538593917 /nfs/dbraw/zinc/59/39/17/538593917.db2.gz QLINSRLXHSBUPL-SSDOTTSWSA-N 0 0 205.254 0.207 10 0 BCAERN Cn1cc(CCCn2cc(N)nn2)cn1 ZINC000315297613 538597645 /nfs/dbraw/zinc/59/76/45/538597645.db2.gz JWMAEJNYBSRNLT-UHFFFAOYSA-N 0 0 206.253 0.227 10 0 BCAERN CCc1nn(CC(=O)OC)c(CC)c1N ZINC000132665641 538598953 /nfs/dbraw/zinc/59/89/53/538598953.db2.gz GJBZMKVERLDFJI-UHFFFAOYSA-N 0 0 211.265 0.763 10 0 BCAERN Cn1cc(Cn2ccc(=O)c(N)c2)cn1 ZINC000133164798 538603611 /nfs/dbraw/zinc/60/36/11/538603611.db2.gz KEHHVHPIXFSZNS-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN NS(=O)(=O)C[C@H]1CCOc2ccccc21 ZINC000133936144 538606191 /nfs/dbraw/zinc/60/61/91/538606191.db2.gz NKDDFGCARPKGKN-MRVPVSSYSA-N 0 0 227.285 0.841 10 0 BCAERN CCOC(OCC)[C@H]1COCCC1=O ZINC000135123193 538615042 /nfs/dbraw/zinc/61/50/42/538615042.db2.gz VRNVIHKMWKMNQN-QMMMGPOBSA-N 0 0 202.250 0.991 10 0 BCAERN CCC(F)(F)CN1CCOC[C@@H]1CO ZINC000639804532 356773647 /nfs/dbraw/zinc/77/36/47/356773647.db2.gz FZPFDQIAHPDVAF-QMMMGPOBSA-N 0 0 209.236 0.725 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1nccn(C)c1=O ZINC000385092358 356895112 /nfs/dbraw/zinc/89/51/12/356895112.db2.gz YFRWMCLXCQTPLS-DTWKUNHWSA-N 0 0 223.276 0.130 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1nccn(C)c1=O ZINC000385092356 356895238 /nfs/dbraw/zinc/89/52/38/356895238.db2.gz YFRWMCLXCQTPLS-BDAKNGLRSA-N 0 0 223.276 0.130 10 0 BCAERN Nc1nc(N)nc(Cc2ccsc2)n1 ZINC000160438269 356973515 /nfs/dbraw/zinc/97/35/15/356973515.db2.gz DYLXISJZVHZYIO-UHFFFAOYSA-N 0 0 207.262 0.688 10 0 BCAERN O=C1CCN(CC[C@H]2CCCCO2)C1=O ZINC000223625698 356981112 /nfs/dbraw/zinc/98/11/12/356981112.db2.gz FBZOYXYUIMKWML-SECBINFHSA-N 0 0 211.261 0.747 10 0 BCAERN NC(=O)c1cc(N)ccc1SCCO ZINC000041046218 181289784 /nfs/dbraw/zinc/28/97/84/181289784.db2.gz BQYQQBFGFYLYKB-UHFFFAOYSA-N 0 0 212.274 0.452 10 0 BCAERN COC(=O)CNc1cc(Br)ncn1 ZINC000160537987 357043303 /nfs/dbraw/zinc/04/33/03/357043303.db2.gz XWGNHFPCYSINNM-UHFFFAOYSA-N 0 0 246.064 0.824 10 0 BCAERN NC(=O)c1ccn(-c2csc(C=O)c2)n1 ZINC000160581662 357090515 /nfs/dbraw/zinc/09/05/15/357090515.db2.gz LZXOQDBPZJZUGN-UHFFFAOYSA-N 0 0 221.241 0.845 10 0 BCAERN CCN1CC[NH+](C[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC000258570042 538787920 /nfs/dbraw/zinc/78/79/20/538787920.db2.gz CXFQXGRTIJXCDW-VHSXEESVSA-N 0 0 212.293 0.345 10 0 BCAERN CCOCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000131180332 325123911 /nfs/dbraw/zinc/12/39/11/325123911.db2.gz OOOCOAWYLHAGSQ-IUCAKERBSA-N 0 0 201.266 0.659 10 0 BCAERN NS(=O)(=O)Cc1ccc(F)c(F)c1F ZINC000156970189 538804924 /nfs/dbraw/zinc/80/49/24/538804924.db2.gz IOAXTNNJRORWLL-UHFFFAOYSA-N 0 0 225.191 0.892 10 0 BCAERN C[C@H](O)C(=O)[C@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000300038778 357173909 /nfs/dbraw/zinc/17/39/09/357173909.db2.gz KSFORSMXDWGIFL-CIUDSAMLSA-N 0 0 234.317 0.540 10 0 BCAERN C[C@@H](O)[C@H](O)c1cc(Cl)cnc1N ZINC000300040765 357176384 /nfs/dbraw/zinc/17/63/84/357176384.db2.gz UMTMMNZRRUQPFD-FBCQKBJTSA-N 0 0 202.641 0.731 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@H](F)C2)CCOC1 ZINC000583700172 357274250 /nfs/dbraw/zinc/27/42/50/357274250.db2.gz MMOZJTWJIISVHX-ONGXEEELSA-N 0 0 231.267 0.752 10 0 BCAERN O=C(NC[C@@H]1C[C@H]1C1CC1)[C@@H]1CNC(=O)C1 ZINC000582769568 357385048 /nfs/dbraw/zinc/38/50/48/357385048.db2.gz VBDKTLQGVILWEA-GUBZILKMSA-N 0 0 222.288 0.285 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CC[C@@H](O)C1 ZINC000188690690 357572795 /nfs/dbraw/zinc/57/27/95/357572795.db2.gz SEZFIQSHMRTXQW-AEJSXWLSSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N1CC[C@@H](O)C1 ZINC000188690625 357572961 /nfs/dbraw/zinc/57/29/61/357572961.db2.gz SEZFIQSHMRTXQW-OPRDCNLKSA-N 0 0 213.277 0.395 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)[C@@H]2CSCN2)o1 ZINC000231743467 357624284 /nfs/dbraw/zinc/62/42/84/357624284.db2.gz VDDOKBPVFKAJBJ-YUMQZZPRSA-N 0 0 241.316 0.823 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)CC1CCC1 ZINC000188919157 357590107 /nfs/dbraw/zinc/59/01/07/357590107.db2.gz IZKBWKFSOARHOJ-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN CSC[C@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188855606 357592619 /nfs/dbraw/zinc/59/26/19/357592619.db2.gz LCFKMHRYMODRHL-DTWKUNHWSA-N 0 0 244.360 0.723 10 0 BCAERN CCCCOCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188900458 357595459 /nfs/dbraw/zinc/59/54/59/357595459.db2.gz UMRREGPTYQELKE-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C=C1CCC1 ZINC000188899659 357595811 /nfs/dbraw/zinc/59/58/11/357595811.db2.gz AKIWONYGAXAKSI-SECBINFHSA-N 0 0 222.288 0.834 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCNC(=O)C1)C1CC1 ZINC000158947992 538871311 /nfs/dbraw/zinc/87/13/11/538871311.db2.gz DHOYBNCTDDRFKB-APPZFPTMSA-N 0 0 210.277 0.427 10 0 BCAERN O=Cc1cc(N2CCOC[C@H]2CO)cs1 ZINC000159103843 538874467 /nfs/dbraw/zinc/87/44/67/538874467.db2.gz LBSQOILPIRPJEC-SECBINFHSA-N 0 0 227.285 0.758 10 0 BCAERN COC(=O)Cn1cc2ccc(N)cc2n1 ZINC000685939353 538886127 /nfs/dbraw/zinc/88/61/27/538886127.db2.gz ZXZDYFDFNRRIEU-UHFFFAOYSA-N 0 0 205.217 0.792 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)OCC1CC1 ZINC000189616584 357649576 /nfs/dbraw/zinc/64/95/76/357649576.db2.gz ZONXVGGCPCYWRN-SECBINFHSA-N 0 0 236.275 0.729 10 0 BCAERN CC(C)C(=O)NC[C@H](CO)C(F)(F)F ZINC000685947275 538888721 /nfs/dbraw/zinc/88/87/21/538888721.db2.gz LFBQUAWYKUVDJY-ZCFIWIBFSA-N 0 0 213.199 0.929 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N[C@@H]1CCOC1 ZINC000189714877 357654354 /nfs/dbraw/zinc/65/43/54/357654354.db2.gz MXBYDLBFTWYKAU-IVZWLZJFSA-N 0 0 213.277 0.707 10 0 BCAERN CCCC(=O)N1C[C@H](C)[C@H](CS(N)(=O)=O)C1 ZINC000685947987 538889488 /nfs/dbraw/zinc/88/94/88/538889488.db2.gz UNUJLYAMZWLUOD-IUCAKERBSA-N 0 0 248.348 0.170 10 0 BCAERN CCOC(=O)N1C[C@H]2COC(=O)N[C@H]2C1 ZINC000685949145 538892420 /nfs/dbraw/zinc/89/24/20/538892420.db2.gz LJSDYIHYRZRZDB-BQBZGAKWSA-N 0 0 214.221 0.183 10 0 BCAERN NN[C@@H]1C[C@H](OCc2ccccc2)C[C@H]1O ZINC000685949900 538892868 /nfs/dbraw/zinc/89/28/68/538892868.db2.gz VINVOFIDIBBZIN-QJPTWQEYSA-N 0 0 222.288 0.558 10 0 BCAERN CCCCn1c([C@@H](N)[C@H](C)O)n[nH]c1=S ZINC000685950169 538893457 /nfs/dbraw/zinc/89/34/57/538893457.db2.gz QPTIEGKXIKBMOI-BQBZGAKWSA-N 0 0 230.337 0.748 10 0 BCAERN CCO[C@@H](C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189465917 357636851 /nfs/dbraw/zinc/63/68/51/357636851.db2.gz XAEFWSHGZXDSDL-QMMMGPOBSA-N 0 0 240.303 0.148 10 0 BCAERN CCCOCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189464944 357637010 /nfs/dbraw/zinc/63/70/10/357637010.db2.gz NFRPAYVYLWQIMG-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)Nc1nncn1C ZINC000190281513 357698584 /nfs/dbraw/zinc/69/85/84/357698584.db2.gz IYLFNRXSAODRTF-JGVFFNPUSA-N 0 0 224.264 0.569 10 0 BCAERN NC(=O)c1cc2c(nc1-n1cccn1)CCC2 ZINC000104284878 181292184 /nfs/dbraw/zinc/29/21/84/181292184.db2.gz RIEPXAOYCNODCL-UHFFFAOYSA-N 0 0 228.255 0.855 10 0 BCAERN CC(=O)c1csc(N2CCNC(=O)C2)n1 ZINC000070849128 166487796 /nfs/dbraw/zinc/48/77/96/166487796.db2.gz VNWZBSGRDBJCGK-UHFFFAOYSA-N 0 0 225.273 0.282 10 0 BCAERN CCN1CN(C[C@H](O)COC(C)(C)C)CC1=O ZINC000191530221 357783494 /nfs/dbraw/zinc/78/34/94/357783494.db2.gz LAFUZHKEQMKHAR-JTQLQIEISA-N 0 0 244.335 0.284 10 0 BCAERN CC(C)[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000226449680 357920601 /nfs/dbraw/zinc/92/06/01/357920601.db2.gz RXAJZRIVEFWKKI-RKDXNWHRSA-N 0 0 201.266 0.816 10 0 BCAERN CCNC(=O)[C@@H](Cc1ccccc1)n1cnnn1 ZINC000050825350 357920984 /nfs/dbraw/zinc/92/09/84/357920984.db2.gz ZASBTIDOCQTJSN-LLVKDONJSA-N 0 0 245.286 0.593 10 0 BCAERN NC(=O)c1ccc(-n2ccc(N)n2)c(F)c1 ZINC000040516820 181293639 /nfs/dbraw/zinc/29/36/39/181293639.db2.gz XJRRKWKYDNNSKT-UHFFFAOYSA-N 0 0 220.207 0.693 10 0 BCAERN CCc1nc(CN2CC[C@@H](O)C[C@H]2C)no1 ZINC000639942086 357961879 /nfs/dbraw/zinc/96/18/79/357961879.db2.gz VKVXJZFVCVOFLD-RKDXNWHRSA-N 0 0 225.292 0.977 10 0 BCAERN Cc1nnc(CN2CC[C@@H](O)C[C@H]2C)[nH]1 ZINC000639938968 357945739 /nfs/dbraw/zinc/94/57/39/357945739.db2.gz SRUHPUDYJRYMKO-VXNVDRBHSA-N 0 0 210.281 0.458 10 0 BCAERN Cc1nc(CN2CC[C@@H](O)C[C@H]2C)no1 ZINC000639940814 357957101 /nfs/dbraw/zinc/95/71/01/357957101.db2.gz BKBXXYQKBNCRAC-VXNVDRBHSA-N 0 0 211.265 0.723 10 0 BCAERN CC(C)[C@H](C)NC(=O)C[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000639941152 357957398 /nfs/dbraw/zinc/95/73/98/357957398.db2.gz UOYOYSPZTSLIMX-GRYCIOLGSA-N 0 0 242.363 0.992 10 0 BCAERN Cn1c(N)c(Br)c(=O)[nH]c1=S ZINC000035575558 358003743 /nfs/dbraw/zinc/00/37/43/358003743.db2.gz WAMPHLKAHQJAGH-UHFFFAOYSA-N 0 0 236.094 0.788 10 0 BCAERN CN(C)NS(=O)(=O)c1ccc(N)cc1 ZINC000169012865 358006131 /nfs/dbraw/zinc/00/61/31/358006131.db2.gz KAWWXRNSUPKDLK-UHFFFAOYSA-N 0 0 215.278 0.024 10 0 BCAERN NC(=O)c1ccc(CN2CCCCC2=O)c(N)c1 ZINC000037274067 181294545 /nfs/dbraw/zinc/29/45/45/181294545.db2.gz ICEBYYXLQFEUMO-UHFFFAOYSA-N 0 0 247.298 0.880 10 0 BCAERN CCc1nn(C)cc1CNC(=O)[C@H]([NH3+])C(C)C ZINC000168758141 134248081 /nfs/dbraw/zinc/24/80/81/134248081.db2.gz NMKDQCTVIRZFSI-LLVKDONJSA-N 0 0 238.335 0.582 10 0 BCAERN CC(C)n1nnnc1CN1CCCO[C@H](C)C1 ZINC000170764653 134253594 /nfs/dbraw/zinc/25/35/94/134253594.db2.gz IJADZLMKXFDYAS-SNVBAGLBSA-N 0 0 239.323 0.865 10 0 BCAERN COC(=O)C(C)(C)NC(=O)c1ccccc1N ZINC000040638099 358244808 /nfs/dbraw/zinc/24/48/08/358244808.db2.gz XXAKXRATQUNKNT-UHFFFAOYSA-N 0 0 236.271 0.950 10 0 BCAERN CCNC(=O)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000172297715 134265025 /nfs/dbraw/zinc/26/50/25/134265025.db2.gz SRQRMMZNTYPGLW-MRVPVSSYSA-N 0 0 237.307 0.474 10 0 BCAERN COC(=O)[C@@H]1C[P@](=O)(OC)CCC1=O ZINC000039293474 358222246 /nfs/dbraw/zinc/22/22/46/358222246.db2.gz KTHWMPKWKLFGQX-RWBAJPLHSA-N 0 0 220.161 0.673 10 0 BCAERN CON(C)C(=O)C=Cc1ccc[nH]c1=O ZINC000584611897 358275929 /nfs/dbraw/zinc/27/59/29/358275929.db2.gz VQKDMOHBRRCGCR-AATRIKPKSA-N 0 0 208.217 0.820 10 0 BCAERN CCOC(CCCNC(N)=O)OCC ZINC000584613553 358277881 /nfs/dbraw/zinc/27/78/81/358277881.db2.gz VZBWATJELUJRDY-UHFFFAOYSA-N 0 0 204.270 0.834 10 0 BCAERN OC[C@H]1C[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O ZINC000584614501 358279015 /nfs/dbraw/zinc/27/90/15/358279015.db2.gz UVWABLQCVCNAND-XQHKEYJVSA-N 0 0 238.283 0.306 10 0 BCAERN Cc1cnc(C2(N)COC(C)(C)OC2)o1 ZINC000584614754 358279557 /nfs/dbraw/zinc/27/95/57/358279557.db2.gz HTKMOJCEFHMXFH-UHFFFAOYSA-N 0 0 212.249 0.920 10 0 BCAERN OCc1nnc(-c2ccc(Cl)nn2)o1 ZINC000584615295 358279773 /nfs/dbraw/zinc/27/97/73/358279773.db2.gz PUGVLXQYWNOYSI-UHFFFAOYSA-N 0 0 212.596 0.672 10 0 BCAERN O=C1CN(c2cccc(C3OCCO3)n2)C1 ZINC000584631014 358255192 /nfs/dbraw/zinc/25/51/92/358255192.db2.gz JGCZBRHXPCKEQT-UHFFFAOYSA-N 0 0 220.228 0.516 10 0 BCAERN CN(C)C(=O)C(=O)CC(=O)OC(C)(C)C ZINC000584600486 358257009 /nfs/dbraw/zinc/25/70/09/358257009.db2.gz HQYYIWQMSXSJAR-UHFFFAOYSA-N 0 0 215.249 0.376 10 0 BCAERN CC(=O)OC1[C@@H](OC(C)=O)CC[C@@H]1OC(C)=O ZINC000584601441 358258728 /nfs/dbraw/zinc/25/87/28/358258728.db2.gz RZQKLDYWJBDSNR-UWVGGRQHSA-N 0 0 244.243 0.575 10 0 BCAERN O=S1(=O)N=Cc2cc3c(cc2O1)OCO3 ZINC000584615578 358280316 /nfs/dbraw/zinc/28/03/16/358280316.db2.gz WZWQFYONUFZIFJ-UHFFFAOYSA-N 0 0 227.197 0.471 10 0 BCAERN COC(=O)/C(=C\c1ccccc1)C(N)=O ZINC000584606646 358265839 /nfs/dbraw/zinc/26/58/39/358265839.db2.gz CUCBCJZTIIPNJV-CLFYSBASSA-N 0 0 205.213 0.728 10 0 BCAERN COC(=O)[C@@]1(N)Cc2ccccc2C1=O ZINC000584606636 358265850 /nfs/dbraw/zinc/26/58/50/358265850.db2.gz CBNQIZOADPEYPN-LLVKDONJSA-N 0 0 205.213 0.296 10 0 BCAERN COC(=O)c1ccc(N2CCOCC2)n1C ZINC000584606923 358266405 /nfs/dbraw/zinc/26/64/05/358266405.db2.gz UOOQISPYKHDONA-UHFFFAOYSA-N 0 0 224.260 0.648 10 0 BCAERN CO[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CO1 ZINC000584606991 358267130 /nfs/dbraw/zinc/26/71/30/358267130.db2.gz FIEHJFOOPQBIOU-VGMNWLOBSA-N 0 0 247.291 0.633 10 0 BCAERN C[C@@H]1OS(=O)(=O)N[C@@H]1c1ccccc1 ZINC000584609173 358269977 /nfs/dbraw/zinc/26/99/77/358269977.db2.gz DTFUAMXBGDQLLP-CBAPKCEASA-N 0 0 213.258 0.981 10 0 BCAERN CC(=O)N1CCCN2C(=S)SC[C@@H]21 ZINC000584610714 358273757 /nfs/dbraw/zinc/27/37/57/358273757.db2.gz SQUKQTZXONLYJJ-SSDOTTSWSA-N 0 0 216.331 0.898 10 0 BCAERN CC(=O)N1CCCN2C(=S)SC[C@H]21 ZINC000584610715 358273803 /nfs/dbraw/zinc/27/38/03/358273803.db2.gz SQUKQTZXONLYJJ-ZETCQYMHSA-N 0 0 216.331 0.898 10 0 BCAERN CC(=O)C[C@@]1(O)C(=O)Nc2c1cccc2F ZINC000584610692 358273813 /nfs/dbraw/zinc/27/38/13/358273813.db2.gz GFBAMHVJEYJMCU-NSHDSACASA-N 0 0 223.203 0.945 10 0 BCAERN CCOC(=O)[C@@](C)(N)c1cn(C)nc1C ZINC000584619204 358285312 /nfs/dbraw/zinc/28/53/12/358285312.db2.gz GTEUYOUGXXFZFK-JTQLQIEISA-N 0 0 211.265 0.466 10 0 BCAERN C[NH2+][C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000584656753 358308387 /nfs/dbraw/zinc/30/83/87/358308387.db2.gz GHZMMZILCUWXOJ-PSASIEDQSA-N 0 0 236.271 0.478 10 0 BCAERN COC(=O)N1C[C@]1(C(=O)OC)C(F)(F)F ZINC000584657192 358308923 /nfs/dbraw/zinc/30/89/23/358308923.db2.gz JUEFFCXMWFHMKE-OCAOPBLFSA-N 0 0 227.138 0.543 10 0 BCAERN CCOC(=O)C1=NNC(C)(C)[C@@H]1N1CCCC1 ZINC000584658958 358310803 /nfs/dbraw/zinc/31/08/03/358310803.db2.gz GGZIXNWBXGQRPO-SNVBAGLBSA-N 0 0 239.319 0.752 10 0 BCAERN COC(=O)N1[C@H]2[C@@H]3CN=N[C@@H]3[C@H]2N1C(=O)OC ZINC000584659636 358311392 /nfs/dbraw/zinc/31/13/92/358311392.db2.gz NADSIMSOHQAWIB-JRTVQGFMSA-N 0 0 240.219 0.253 10 0 BCAERN COCCn1cnc(C(N)=O)c1C1CC1 ZINC000584647009 358331752 /nfs/dbraw/zinc/33/17/52/358331752.db2.gz MEJKCAKFBQLIIA-UHFFFAOYSA-N 0 0 209.249 0.506 10 0 BCAERN CS(=O)(=O)n1cc(-c2cccc(F)c2)nn1 ZINC000584634302 358318157 /nfs/dbraw/zinc/31/81/57/358318157.db2.gz YJUOZYAVTXUUOQ-UHFFFAOYSA-N 0 0 241.247 0.892 10 0 BCAERN CC(C)C[C@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584636147 358320483 /nfs/dbraw/zinc/32/04/83/358320483.db2.gz DEBKWLNFVVGCIL-PYZHKEBXSA-N 0 0 248.319 0.265 10 0 BCAERN CCOC(=O)c1cc2c(c[n+]1[O-])CCC2 ZINC000584638087 358323609 /nfs/dbraw/zinc/32/36/09/358323609.db2.gz OWYPDLMWHGWFJI-UHFFFAOYSA-N 0 0 207.229 0.985 10 0 BCAERN CCCCCSC[C@H]1OC(=O)[C@@H](O)[C@@H]1O ZINC000584639305 358324667 /nfs/dbraw/zinc/32/46/67/358324667.db2.gz MXVGUFPXVJUKPD-HLTSFMKQSA-N 0 0 234.317 0.557 10 0 BCAERN CNC(=O)c1c[nH]c2ncnc(Cl)c12 ZINC000584640137 358326449 /nfs/dbraw/zinc/32/64/49/358326449.db2.gz BBQSSECJHYWGJW-UHFFFAOYSA-N 0 0 210.624 0.923 10 0 BCAERN Cc1cnc(C)c(=N)n1NC(=S)n1ccnc1 ZINC000584643118 358327805 /nfs/dbraw/zinc/32/78/05/358327805.db2.gz JYFWPRWNRJPDQP-UHFFFAOYSA-N 0 0 248.315 0.553 10 0 BCAERN CC(C)(C)OC(=O)N(CCO)C(N)=S ZINC000584642116 358327850 /nfs/dbraw/zinc/32/78/50/358327850.db2.gz IKCGPWVUHLXSLI-UHFFFAOYSA-N 0 0 220.294 0.459 10 0 BCAERN COCCN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173655968 134276140 /nfs/dbraw/zinc/27/61/40/134276140.db2.gz JGERIGLRNIFQHL-VIFPVBQESA-N 0 0 226.280 0.133 10 0 BCAERN CCC(=O)N1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173547691 134275524 /nfs/dbraw/zinc/27/55/24/134275524.db2.gz QJARMNHGQBNRJL-QMMMGPOBSA-N 0 0 224.264 0.423 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)CC(=O)[O-] ZINC000227902973 358366246 /nfs/dbraw/zinc/36/62/46/358366246.db2.gz AIHVSRSOCVEOAP-VIFPVBQESA-N 0 0 219.281 0.180 10 0 BCAERN NC(=O)c1ccc(Cn2ccnc2)c(N)c1 ZINC000037273758 181297081 /nfs/dbraw/zinc/29/70/81/181297081.db2.gz SVOPVMYIKHXFFF-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H](n2cncn2)C1 ZINC000173983716 134277120 /nfs/dbraw/zinc/27/71/20/134277120.db2.gz IOUQGKWKXXLDRA-VIFPVBQESA-N 0 0 244.320 0.265 10 0 BCAERN CCNS(=O)(=O)Nc1c(C)n[nH]c1C ZINC000160769196 358442873 /nfs/dbraw/zinc/44/28/73/358442873.db2.gz JPPLEWWRAQKCMA-UHFFFAOYSA-N 0 0 218.282 0.293 10 0 BCAERN NC(=O)c1ccc(N)c(N[C@@H]2CCCNC2=O)c1 ZINC000103961013 181297725 /nfs/dbraw/zinc/29/77/25/181297725.db2.gz RIJIZFYPZLQUAC-SECBINFHSA-N 0 0 248.286 0.058 10 0 BCAERN COC(=O)CC(CC(=O)OC)C(C)=O ZINC000231204272 358416454 /nfs/dbraw/zinc/41/64/54/358416454.db2.gz LEHCYERPYKCGJH-UHFFFAOYSA-N 0 0 202.206 0.318 10 0 BCAERN O=C(CN1CCOCC1)c1cccnc1 ZINC000100674362 358427933 /nfs/dbraw/zinc/42/79/33/358427933.db2.gz FOEBMRAQMDPINI-UHFFFAOYSA-N 0 0 206.245 0.597 10 0 BCAERN CC[C@@H](SC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000128420031 358574878 /nfs/dbraw/zinc/57/48/78/358574878.db2.gz YZGOUVUBFQFMBW-VHSXEESVSA-N 0 0 246.376 0.575 10 0 BCAERN Cc1c(Cl)[nH]c(=O)n(C2CC2)c1=O ZINC000160809993 358727081 /nfs/dbraw/zinc/72/70/81/358727081.db2.gz OWWKCTMSVKZIMG-UHFFFAOYSA-N 0 0 200.625 0.833 10 0 BCAERN Cc1noc(NC(=O)[C@@H]2CC[C@H](C)O2)n1 ZINC000133929307 358773327 /nfs/dbraw/zinc/77/33/27/358773327.db2.gz FBOFHBRAMAIZRM-FSPLSTOPSA-N 0 0 211.221 0.884 10 0 BCAERN COc1c(CNCc2cnn(C)c2)c(C)nn1C ZINC000134141829 358781751 /nfs/dbraw/zinc/78/17/51/358781751.db2.gz ISZKJOJWRFDCET-UHFFFAOYSA-N 0 0 249.318 0.760 10 0 BCAERN O=C(c1cn[nH]c1)N1CCC[C@H]1CCCO ZINC000052783038 358793165 /nfs/dbraw/zinc/79/31/65/358793165.db2.gz BAOSWZPDQTZMLN-JTQLQIEISA-N 0 0 223.276 0.787 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000223645692 491137870 /nfs/dbraw/zinc/13/78/70/491137870.db2.gz DGTCFRWDICEOCS-BDAKNGLRSA-N 0 0 215.293 0.831 10 0 BCAERN CC(=O)[C@H](C)S(=O)(=O)[C@@H]1CCO[C@H]1C ZINC000300337815 358963253 /nfs/dbraw/zinc/96/32/53/358963253.db2.gz GFZLXXIXTOHZRN-XHNCKOQMSA-N 0 0 220.290 0.556 10 0 BCAERN CC(=O)[C@H](C)S(=O)(=O)[C@H]1CCO[C@H]1C ZINC000300337814 358963255 /nfs/dbraw/zinc/96/32/55/358963255.db2.gz GFZLXXIXTOHZRN-CIUDSAMLSA-N 0 0 220.290 0.556 10 0 BCAERN O=C([O-])[C@H]1CS[C@@H]([C@H]2CCSC2)[NH2+]1 ZINC000300336618 358963388 /nfs/dbraw/zinc/96/33/88/358963388.db2.gz AXGHVULUVHTPRB-XVMARJQXSA-N 0 0 219.331 0.855 10 0 BCAERN CSCCn1c(=O)[nH]c(Cl)c(C)c1=O ZINC000160865037 358975195 /nfs/dbraw/zinc/97/51/95/358975195.db2.gz RPIHHYRPPWKBRN-UHFFFAOYSA-N 0 0 234.708 0.861 10 0 BCAERN CC[C@@H]1C[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000300360157 358977156 /nfs/dbraw/zinc/97/71/56/358977156.db2.gz UTLHYZWGDIGAIM-GJMOJQLCSA-N 0 0 200.307 0.564 10 0 BCAERN C[C@H](C[N@@H+]1CCCN(C)C[C@H]1C)C(=O)[O-] ZINC000300373974 358977247 /nfs/dbraw/zinc/97/72/47/358977247.db2.gz ZZAPBKLUSCYQAL-NXEZZACHSA-N 0 0 214.309 0.733 10 0 BCAERN C[C@@H](CO)NC(=O)Nc1csnn1 ZINC000306157713 358950085 /nfs/dbraw/zinc/95/00/85/358950085.db2.gz NZPITKBUGJHIPY-BYPYZUCNSA-N 0 0 202.239 0.040 10 0 BCAERN Cc1nc(NC(=O)[C@H](C)O)sc1F ZINC000306159339 358955002 /nfs/dbraw/zinc/95/50/02/358955002.db2.gz FEZZKOYPLOQSRE-BYPYZUCNSA-N 0 0 204.226 0.910 10 0 BCAERN CCOC(=O)[C@@H](CO)NCc1ccccc1 ZINC000130216500 358959391 /nfs/dbraw/zinc/95/93/91/358959391.db2.gz SYLBBUFKJDTKNI-LLVKDONJSA-N 0 0 223.272 0.700 10 0 BCAERN C[C@]1([C@H]2NC(=O)NC2=O)CCCS1 ZINC000306176180 358985904 /nfs/dbraw/zinc/98/59/04/358985904.db2.gz NQFOFXFBZMWGTR-YLWLKBPMSA-N 0 0 200.263 0.480 10 0 BCAERN O=C1CNCN1C[C@H]1CCCCS1 ZINC000130261124 358986684 /nfs/dbraw/zinc/98/66/84/358986684.db2.gz LORJVLDRNOHSGP-MRVPVSSYSA-N 0 0 200.307 0.661 10 0 BCAERN COC(=O)[C@H](CC(C)C)n1nnnc1N ZINC000086456997 358988588 /nfs/dbraw/zinc/98/85/88/358988588.db2.gz OATGCBIEPYRCFO-LURJTMIESA-N 0 0 213.241 0.016 10 0 BCAERN O=S1(=O)CC[C@](O)(Cc2ccco2)C1 ZINC000130268126 358994558 /nfs/dbraw/zinc/99/45/58/358994558.db2.gz ZVPFVMILKMZOFM-VIFPVBQESA-N 0 0 216.258 0.372 10 0 BCAERN Cc1nnc(N[C@H]2COC[C@@H]2O)s1 ZINC000306184982 359002975 /nfs/dbraw/zinc/00/29/75/359002975.db2.gz QOUMJJNZZCXLCM-WDSKDSINSA-N 0 0 201.251 0.018 10 0 BCAERN CN(C)CC(=O)Nc1nc(Cl)ncc1F ZINC000306189789 359006518 /nfs/dbraw/zinc/00/65/18/359006518.db2.gz FCHSYEQMLWDPKG-UHFFFAOYSA-N 0 0 232.646 0.769 10 0 BCAERN NC(=O)c1ccc(NCCN2CCNC2=O)cc1 ZINC000020047025 181299740 /nfs/dbraw/zinc/29/97/40/181299740.db2.gz HPPRPQDIAPSVIU-UHFFFAOYSA-N 0 0 248.286 0.223 10 0 BCAERN O=C(c1ccncc1)N1CCn2ccnc2C1 ZINC000074785105 359128562 /nfs/dbraw/zinc/12/85/62/359128562.db2.gz VXVWPDROTJFYBJ-UHFFFAOYSA-N 0 0 228.255 0.934 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2ccccc2)C1 ZINC000074773182 359128742 /nfs/dbraw/zinc/12/87/42/359128742.db2.gz PSKZJNZSCNSYLO-GFCCVEGCSA-N 0 0 234.299 0.747 10 0 BCAERN CN1CCO[C@H](CNC(=O)NCC(C)(C)C)C1 ZINC000074902131 359133599 /nfs/dbraw/zinc/13/35/99/359133599.db2.gz QTPRHZGFIFRJFT-SNVBAGLBSA-N 0 0 243.351 0.662 10 0 BCAERN C[C@H]1CCN(C(=O)C(C)(F)F)C[C@@H]1O ZINC000306206165 359296444 /nfs/dbraw/zinc/29/64/44/359296444.db2.gz PSLSSUIPBQKAQY-BQBZGAKWSA-N 0 0 207.220 0.871 10 0 BCAERN CCN1CC[NH+]([C@H](C)CC(=O)[O-])CC1 ZINC000035751054 359311543 /nfs/dbraw/zinc/31/15/43/359311543.db2.gz CMWMUWAXXSNSBJ-SECBINFHSA-N 0 0 200.282 0.487 10 0 BCAERN COC(=O)[C@@H](N)Cc1cccc(OC)n1 ZINC000069553534 359319922 /nfs/dbraw/zinc/31/99/22/359319922.db2.gz YEVXRKLIMDSVSH-QMMMGPOBSA-N 0 0 210.233 0.133 10 0 BCAERN CC1(C)CCN(C(N)=S)CC[S@]1=O ZINC000306297116 359538297 /nfs/dbraw/zinc/53/82/97/359538297.db2.gz BWARQWHRDLITEN-CYBMUJFWSA-N 0 0 220.363 0.463 10 0 BCAERN NS(=O)(=O)N1CC[C@@H](C(F)(F)F)C1 ZINC000306320687 359606670 /nfs/dbraw/zinc/60/66/70/359606670.db2.gz LVHGXVGNBLFNFY-SCSAIBSYSA-N 0 0 218.200 0.074 10 0 BCAERN NS(=O)(=O)N1CCS[C@@H]2CCC[C@@H]21 ZINC000306325944 359610050 /nfs/dbraw/zinc/61/00/50/359610050.db2.gz WOYVLNFLEZAQLH-NKWVEPMBSA-N 0 0 222.335 0.160 10 0 BCAERN Cn1c(Br)nc2c1ncnc2N ZINC000000339572 359620808 /nfs/dbraw/zinc/62/08/08/359620808.db2.gz ICJDGKILGBQWGF-UHFFFAOYSA-N 0 0 228.053 0.708 10 0 in-vivo BCAERN CC(=O)c1cc(F)ccc1S(N)(=O)=O ZINC000306341819 359661110 /nfs/dbraw/zinc/66/11/10/359661110.db2.gz DWJOQUSRIXCEBW-UHFFFAOYSA-N 0 0 217.221 0.676 10 0 BCAERN CC[C@@H](O)C(=O)N[C@H]1CCCSC1 ZINC000306355088 359683365 /nfs/dbraw/zinc/68/33/65/359683365.db2.gz RNQNNGVSNMCRIJ-JGVFFNPUSA-N 0 0 203.307 0.769 10 0 BCAERN O=[S@@]1CC[C@@H](Nc2ncns2)C1 ZINC000306353558 359679774 /nfs/dbraw/zinc/67/97/74/359679774.db2.gz AYUXPJBALMGOPZ-DAZVOFDJSA-N 0 0 203.292 0.471 10 0 BCAERN O=c1cccnn1Cc1cnc(Cl)cn1 ZINC000231286741 359695478 /nfs/dbraw/zinc/69/54/78/359695478.db2.gz AOLHXSIQDLENJS-UHFFFAOYSA-N 0 0 222.635 0.735 10 0 BCAERN CC[N@@H+]1C[C@H](C)[C@H](NCc2csnn2)C1 ZINC000309059666 491143586 /nfs/dbraw/zinc/14/35/86/491143586.db2.gz VUIHXPGBFIRXKS-WCBMZHEXSA-N 0 0 226.349 0.968 10 0 BCAERN Nc1nnc(N=S2(=O)CCCC2)o1 ZINC000306371245 359706196 /nfs/dbraw/zinc/70/61/96/359706196.db2.gz MEEDQKIRVBLZQL-UHFFFAOYSA-N 0 0 202.239 0.545 10 0 BCAERN Nc1ccnc(Br)c1CO ZINC000306410635 359796669 /nfs/dbraw/zinc/79/66/69/359796669.db2.gz SBSPUSGEEVCDAN-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN C[C@H]1[C@@](O)(CC2CC2)CCS1(=O)=O ZINC000306414882 359820873 /nfs/dbraw/zinc/82/08/73/359820873.db2.gz XXXJYTQASYMROR-CBAPKCEASA-N 0 0 204.291 0.725 10 0 BCAERN Cn1ncc(-c2nc(Br)no2)n1 ZINC000306412809 359822275 /nfs/dbraw/zinc/82/22/75/359822275.db2.gz RFWHBIKGIXGBSI-UHFFFAOYSA-N 0 0 230.025 0.628 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H]2CCCO2)CCOC1 ZINC000352230253 366552137 /nfs/dbraw/zinc/55/21/37/366552137.db2.gz XGDPNQBFPOQVLE-KOLCDFICSA-N 0 0 229.276 0.087 10 0 BCAERN CC1(C)CC[C@H]1[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000306428391 359879208 /nfs/dbraw/zinc/87/92/08/359879208.db2.gz MHXJYNVMFHWLSQ-DTWKUNHWSA-N 0 0 213.277 0.960 10 0 BCAERN CN([C@@H]1CCCSC1)S(C)(=O)=O ZINC000306427888 359879325 /nfs/dbraw/zinc/87/93/25/359879325.db2.gz JVDXXWYQYXJNNB-SSDOTTSWSA-N 0 0 209.336 0.773 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2ncc[nH]2)O1 ZINC000087924093 359932210 /nfs/dbraw/zinc/93/22/10/359932210.db2.gz MOOJDUMXHMPCRJ-IUCAKERBSA-N 0 0 223.276 0.936 10 0 BCAERN Nc1cccc(CN2CCO[C@@H](CO)C2)c1 ZINC000088091533 359937007 /nfs/dbraw/zinc/93/70/07/359937007.db2.gz PWSFKPQTBGHXDI-GFCCVEGCSA-N 0 0 222.288 0.462 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC(C)(C)CO)O1 ZINC000088141814 359938226 /nfs/dbraw/zinc/93/82/26/359938226.db2.gz VEJNALLIMKKDEX-HTQZYQBOSA-N 0 0 201.266 0.441 10 0 BCAERN CO[C@H](C(=O)N1CCO[C@H](CO)C1)C1CCC1 ZINC000612626596 359944634 /nfs/dbraw/zinc/94/46/34/359944634.db2.gz NDLGDPMDIOGKEC-QWRGUYRKSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@@H](C(=O)N1CCO[C@@H](CO)C1)C1CCC1 ZINC000612626594 359944839 /nfs/dbraw/zinc/94/48/39/359944839.db2.gz NDLGDPMDIOGKEC-GHMZBOCLSA-N 0 0 243.303 0.021 10 0 BCAERN CN(CCc1ccccn1)C(=O)[C@H]1COCCN1 ZINC000088357850 359948160 /nfs/dbraw/zinc/94/81/60/359948160.db2.gz NGNHEYGFCILQRN-GFCCVEGCSA-N 0 0 249.314 0.071 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)[C@@H]1CCCS1 ZINC000306446169 360008938 /nfs/dbraw/zinc/00/89/38/360008938.db2.gz SBAYNSJLOUROJH-RNJXMRFFSA-N 0 0 201.291 0.379 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1ccc(F)nc1 ZINC000536960516 360014346 /nfs/dbraw/zinc/01/43/46/360014346.db2.gz QDSNHYBFRVEMJU-DTWKUNHWSA-N 0 0 228.223 0.145 10 0 BCAERN COC[C@@](CC1CC1)(ON)C(=O)OC ZINC000536960480 360014358 /nfs/dbraw/zinc/01/43/58/360014358.db2.gz PRWCOHCRAVOFGK-SECBINFHSA-N 0 0 203.238 0.235 10 0 BCAERN NS(=O)(=O)NNc1ccccc1Cl ZINC000306443176 360014945 /nfs/dbraw/zinc/01/49/45/360014945.db2.gz MCQOCUJAZNZFRM-UHFFFAOYSA-N 0 0 221.669 0.460 10 0 BCAERN CNC(=O)[C@@H]([NH2+]Cc1cnc(N)s1)C(C)C ZINC000309267187 491146942 /nfs/dbraw/zinc/14/69/42/491146942.db2.gz JUWQVFAMVWRLBI-QMMMGPOBSA-N 0 0 242.348 0.586 10 0 BCAERN O=C(OC(F)(F)F)[C@H]1COCCO1 ZINC000306473233 360094003 /nfs/dbraw/zinc/09/40/03/360094003.db2.gz UPBXYBQFEPCCPX-SCSAIBSYSA-N 0 0 200.112 0.465 10 0 BCAERN O=C1OC[C@@H](n2nc(Cl)sc2=O)O1 ZINC000306471169 360094952 /nfs/dbraw/zinc/09/49/52/360094952.db2.gz RMPHKRJFKHATQE-REOHCLBHSA-N 0 0 222.609 0.624 10 0 BCAERN CO[C@@H]1CCCC[C@@H]1N1C[C@@H](O)CO1 ZINC000306459398 360057432 /nfs/dbraw/zinc/05/74/32/360057432.db2.gz DMUCDCRNZWQKED-KXUCPTDWSA-N 0 0 201.266 0.552 10 0 BCAERN CCC(=O)[C@H](C)N1CCC[S@@](=O)CC1 ZINC000306463639 360070260 /nfs/dbraw/zinc/07/02/60/360070260.db2.gz BLBQSOQCPKIONU-LKFCYVNXSA-N 0 0 217.334 0.808 10 0 BCAERN CC(=O)C[C@H](C)N1CCC[S@@](=O)CC1 ZINC000306464177 360076036 /nfs/dbraw/zinc/07/60/36/360076036.db2.gz CELZSSDWOFYLJK-LKFCYVNXSA-N 0 0 217.334 0.808 10 0 BCAERN CC(=O)C[C@@H](C)N1CCC[S@@](=O)CC1 ZINC000306464183 360076204 /nfs/dbraw/zinc/07/62/04/360076204.db2.gz CELZSSDWOFYLJK-YMTOWFKASA-N 0 0 217.334 0.808 10 0 BCAERN C/C(=C\C(=O)N1CCOC[C@@H]1C(N)=O)C1CC1 ZINC000091783870 360129712 /nfs/dbraw/zinc/12/97/12/360129712.db2.gz QVVYEWOWCTWFFY-QEHWCHDUSA-N 0 0 238.287 0.055 10 0 BCAERN CCC[C@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000091785184 360131002 /nfs/dbraw/zinc/13/10/02/360131002.db2.gz FHSLSZJDPVUIBU-IUCAKERBSA-N 0 0 228.292 0.135 10 0 BCAERN CCCCCN1CCOC[C@@H]1C(N)=O ZINC000092230301 360157538 /nfs/dbraw/zinc/15/75/38/360157538.db2.gz IHAJUNWZOGRULD-SECBINFHSA-N 0 0 200.282 0.363 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[S@@](=O)CC1 ZINC000306488377 360167640 /nfs/dbraw/zinc/16/76/40/360167640.db2.gz RBLSAMGZIMJKAS-RFAUZJTJSA-N 0 0 233.333 0.550 10 0 BCAERN C[C@@H]1CS[C@@]2(CCS(=O)(=O)[C@@H]2C)N1 ZINC000306488715 360188730 /nfs/dbraw/zinc/18/87/30/360188730.db2.gz KVPLZQHGKJTROX-BWZBUEFSSA-N 0 0 221.347 0.615 10 0 BCAERN C[C@@H]1CS[C@@]2(CCS(=O)(=O)[C@H]2C)N1 ZINC000306488720 360189467 /nfs/dbraw/zinc/18/94/67/360189467.db2.gz KVPLZQHGKJTROX-GJMOJQLCSA-N 0 0 221.347 0.615 10 0 BCAERN CS(=O)(=O)NNc1ccc(F)cc1 ZINC000306498070 360233717 /nfs/dbraw/zinc/23/37/17/360233717.db2.gz SSHDPVFNQIVJDP-UHFFFAOYSA-N 0 0 204.226 0.702 10 0 BCAERN CNc1nnc(S(=O)(=O)CCF)s1 ZINC000306500086 360264647 /nfs/dbraw/zinc/26/46/47/360264647.db2.gz MCFKTPWIRABGDB-UHFFFAOYSA-N 0 0 225.270 0.323 10 0 BCAERN Cc1ccccc1[C@H]1NC(=O)[C@H]2COCCN21 ZINC000093884605 360286364 /nfs/dbraw/zinc/28/63/64/360286364.db2.gz RVKCDDLUCTUWFV-NEPJUHHUSA-N 0 0 232.283 0.824 10 0 BCAERN NC(=O)c1ccc(OC2CC2)c(C(N)=O)c1 ZINC000095736842 181300625 /nfs/dbraw/zinc/30/06/25/181300625.db2.gz SEORPHKHQVMZPL-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN CN1CC[C@H]([N@H+](C)[C@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000306517484 360344210 /nfs/dbraw/zinc/34/42/10/360344210.db2.gz FXWHYLYCMLFOEG-GUBZILKMSA-N 0 0 212.293 0.486 10 0 BCAERN CC1(C)CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000096513948 360350304 /nfs/dbraw/zinc/35/03/04/360350304.db2.gz MVDFUBUJMQTCKT-VIFPVBQESA-N 0 0 224.304 0.771 10 0 BCAERN NC(=O)c1ccc(OCCC(N)=S)cc1 ZINC000020297020 181300814 /nfs/dbraw/zinc/30/08/14/181300814.db2.gz LSFZKTDKBWOGON-UHFFFAOYSA-N 0 0 224.285 0.841 10 0 BCAERN O=C(Cn1ccnc1)NC[C@@H]1CCC[C@@H]1O ZINC000309439314 491148302 /nfs/dbraw/zinc/14/83/02/491148302.db2.gz ZCZYIGCWZOZGPB-UWVGGRQHSA-N 0 0 223.276 0.160 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)N[C@@H]1CCOC1 ZINC000094891556 360325881 /nfs/dbraw/zinc/32/58/81/360325881.db2.gz DXPGTURCEYKMDZ-AXFHLTTASA-N 0 0 242.319 0.626 10 0 BCAERN COC1CN(c2nc(CO)cs2)C1 ZINC000306535485 360400371 /nfs/dbraw/zinc/40/03/71/360400371.db2.gz GHYRYIZOCMDXLZ-UHFFFAOYSA-N 0 0 200.263 0.470 10 0 BCAERN COc1cc([C@@]2(O)CCOC2)sn1 ZINC000306536389 360395795 /nfs/dbraw/zinc/39/57/95/360395795.db2.gz KNEJERGBTRPBHK-MRVPVSSYSA-N 0 0 201.247 0.760 10 0 BCAERN CC(C)S(=O)(=O)N1CCO[C@H](C)[C@H]1C ZINC000306534517 360397195 /nfs/dbraw/zinc/39/71/95/360397195.db2.gz FAGKEFMFSPFLCK-RKDXNWHRSA-N 0 0 221.322 0.834 10 0 BCAERN O=C(NCC1=CCOCC1)n1ccnc1 ZINC000306561756 360438878 /nfs/dbraw/zinc/43/88/78/360438878.db2.gz BXPKKNWJXULZRS-UHFFFAOYSA-N 0 0 207.233 0.788 10 0 BCAERN NNC(=S)N[C@H]1CCCCC1(F)F ZINC000306562820 360439962 /nfs/dbraw/zinc/43/99/62/360439962.db2.gz CUFLRQGWLGDOGF-YFKPBYRVSA-N 0 0 209.265 0.902 10 0 BCAERN C[C@H]1OCCN[C@H]1C(=O)NCc1ccccc1 ZINC000306564257 360442630 /nfs/dbraw/zinc/44/26/30/360442630.db2.gz WSKOSICCXNHCLY-ZYHUDNBSSA-N 0 0 234.299 0.680 10 0 BCAERN C[C@@H]1OCCN[C@@H]1C(=O)NCc1ccccc1 ZINC000306564256 360442803 /nfs/dbraw/zinc/44/28/03/360442803.db2.gz WSKOSICCXNHCLY-JQWIXIFHSA-N 0 0 234.299 0.680 10 0 BCAERN CC(C)[C@](C)(O)CN1CCCNC1=O ZINC000306564975 360443974 /nfs/dbraw/zinc/44/39/74/360443974.db2.gz QXONTWHYSGIMLH-SNVBAGLBSA-N 0 0 200.282 0.809 10 0 BCAERN Cc1ccccc1N[C@@](C)(CO)C(N)=O ZINC000306567119 360447585 /nfs/dbraw/zinc/44/75/85/360447585.db2.gz ZIAACVFECICJAW-NSHDSACASA-N 0 0 208.261 0.643 10 0 BCAERN C[C@@H]1OCC[N@H+]([C@H](C(=O)[O-])C2CC2)[C@H]1C ZINC000306537333 360402884 /nfs/dbraw/zinc/40/28/84/360402884.db2.gz IGMHOWNIQSCOGB-NRPADANISA-N 0 0 213.277 0.959 10 0 BCAERN Nc1nn([C@@H]2CCOC2=O)cc1Cl ZINC000069759677 360408362 /nfs/dbraw/zinc/40/83/62/360408362.db2.gz AAJPFSYDICMGJH-RXMQYKEDSA-N 0 0 201.613 0.607 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccc[nH]c1=O ZINC000614148494 363734697 /nfs/dbraw/zinc/73/46/97/363734697.db2.gz VDLAFGFJTZLMOQ-DTWKUNHWSA-N 0 0 236.271 0.821 10 0 BCAERN C[C@H]1CCCC[C@@]1(C)NS(N)(=O)=O ZINC000306543935 360413394 /nfs/dbraw/zinc/41/33/94/360413394.db2.gz UCHJYAPNOIYULI-JGVFFNPUSA-N 0 0 206.311 0.748 10 0 BCAERN C[C@@H]1N[C@@H](C)C(=O)N1[C@@H]1CCSC1 ZINC000231457708 360415374 /nfs/dbraw/zinc/41/53/74/360415374.db2.gz WZWOFYNQVBZNHI-XLPZGREQSA-N 0 0 200.307 0.658 10 0 BCAERN CC(C)N1C(=O)N[C@@H](CC(F)F)C1=O ZINC000306547393 360418846 /nfs/dbraw/zinc/41/88/46/360418846.db2.gz CGVBFQDWHDHFCA-YFKPBYRVSA-N 0 0 206.192 0.970 10 0 BCAERN CC(=O)CC(=O)N1CCSC[C@H]1C ZINC000069762208 360423255 /nfs/dbraw/zinc/42/32/55/360423255.db2.gz UMXXZMOPDCXHRO-SSDOTTSWSA-N 0 0 201.291 0.929 10 0 BCAERN O=C([N-][C@@H]1CC[C@H]2C[NH2+]C[C@H]21)C(F)(F)F ZINC000306555701 360430115 /nfs/dbraw/zinc/43/01/15/360430115.db2.gz CCTVTQAWAVQOAI-RRKCRQDMSA-N 0 0 222.210 0.663 10 0 BCAERN CC[C@H]1NCC(=O)N1[C@H]1CCSC1 ZINC000231466431 360431250 /nfs/dbraw/zinc/43/12/50/360431250.db2.gz JVDAIJMTWPPFNQ-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN O=C(c1ccc[nH]1)[C@H]1CN2CCN1CC2 ZINC000306559966 360432668 /nfs/dbraw/zinc/43/26/68/360432668.db2.gz QYKRRIDWLLNOCQ-SNVBAGLBSA-N 0 0 205.261 0.197 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1nc(N)ns1 ZINC000306560134 360435163 /nfs/dbraw/zinc/43/51/63/360435163.db2.gz RHCYWNBUESQBHD-NTSWFWBYSA-N 0 0 214.294 0.470 10 0 BCAERN CC1(C)C[C@@H]1[C@H]1CS(=O)(=O)CCN1 ZINC000306580374 360471861 /nfs/dbraw/zinc/47/18/61/360471861.db2.gz NTMRQYHWJLLVKN-HTQZYQBOSA-N 0 0 203.307 0.419 10 0 BCAERN O=C(NC1(CO)CC1)c1cnccc1Cl ZINC000161068621 360476057 /nfs/dbraw/zinc/47/60/57/360476057.db2.gz HAWIPXZRSPJENS-UHFFFAOYSA-N 0 0 226.663 0.990 10 0 BCAERN O=S(=O)(C1CCCCC1)N1CCCN1 ZINC000306586038 360485968 /nfs/dbraw/zinc/48/59/68/360485968.db2.gz SYWOPINYSRQFDP-UHFFFAOYSA-N 0 0 218.322 0.859 10 0 BCAERN NC(=O)CSc1nc(Cl)nc2n[nH]cc21 ZINC000300779124 360490749 /nfs/dbraw/zinc/49/07/49/360490749.db2.gz FKSFTLXRGXNBHA-UHFFFAOYSA-N 0 0 243.679 0.584 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1[C@@H]1CCSC1 ZINC000231473591 360452991 /nfs/dbraw/zinc/45/29/91/360452991.db2.gz HPLUGXBLZGOFQK-RXMQYKEDSA-N 0 0 232.692 0.868 10 0 BCAERN CN(C(=O)C[NH3+])c1ccc(Br)nc1 ZINC000306570651 360453069 /nfs/dbraw/zinc/45/30/69/360453069.db2.gz NGBPLZHMIKYYME-UHFFFAOYSA-N 0 0 244.092 0.766 10 0 BCAERN C[C@@H]1C[C@@H](Nc2nnc(CN)o2)CS1 ZINC000306573469 360462597 /nfs/dbraw/zinc/46/25/97/360462597.db2.gz IFRPUEQJLLLBQZ-PHDIDXHHSA-N 0 0 214.294 0.834 10 0 BCAERN COCC(=O)Nc1nccnc1Cl ZINC000226019949 360526395 /nfs/dbraw/zinc/52/63/95/360526395.db2.gz GCIDVZIERVQTIO-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN Nc1cncnc1NCC(F)(F)CO ZINC000228539991 360526554 /nfs/dbraw/zinc/52/65/54/360526554.db2.gz YSJKICAVPSPSHH-UHFFFAOYSA-N 0 0 204.180 0.098 10 0 BCAERN CNC(=O)CS[C@H]1CCC(=O)[C@H]1C ZINC000300817062 360517375 /nfs/dbraw/zinc/51/73/75/360517375.db2.gz MDXCSOFFRPOGMJ-SVRRBLITSA-N 0 0 201.291 0.833 10 0 BCAERN NC(=O)c1ccc(SCCO)c(N)c1 ZINC000036335919 181302597 /nfs/dbraw/zinc/30/25/97/181302597.db2.gz YOIUSJAKSFWGCO-UHFFFAOYSA-N 0 0 212.274 0.452 10 0 BCAERN O=C1CCO[C@@]2(CCCS(=O)(=O)C2)C1 ZINC000069853153 360727050 /nfs/dbraw/zinc/72/70/50/360727050.db2.gz FIICGAOZLLJEAP-VIFPVBQESA-N 0 0 218.274 0.313 10 0 BCAERN [NH3+][C@H](C[C@H]1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000039614650 259520852 /nfs/dbraw/zinc/52/08/52/259520852.db2.gz JBDGUPLULOTIQJ-IONNQARKSA-N 0 0 234.255 0.914 10 0 BCAERN NC(=O)c1cccnc1N[C@@H]1CCCC[C@@H]1O ZINC000052007190 181307032 /nfs/dbraw/zinc/30/70/32/181307032.db2.gz UCWNGYZZPFRNSZ-ZJUUUORDSA-N 0 0 235.287 0.896 10 0 BCAERN NC(=O)c1cnc2ccccc2c1-n1cncn1 ZINC000104294449 181308437 /nfs/dbraw/zinc/30/84/37/181308437.db2.gz VTFGEJNJWXJFNC-UHFFFAOYSA-N 0 0 239.238 0.914 10 0 BCAERN NC(=O)c1cncc(OC2CC2)c1C=O ZINC000095738237 181309631 /nfs/dbraw/zinc/30/96/31/181309631.db2.gz GRCHIOVRDXJYMU-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=S)CC(=O)NCc1cccnc1 ZINC000020433272 181315498 /nfs/dbraw/zinc/31/54/98/181315498.db2.gz WPMQDNHFPHEFEW-UHFFFAOYSA-N 0 0 209.274 0.374 10 0 BCAERN NC(=O)c1ncncc1Br ZINC000040544364 181314302 /nfs/dbraw/zinc/31/43/02/181314302.db2.gz CGVFADLDPAJRJQ-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN NC(=S)C1CCN(C(=O)C2CC2)CC1 ZINC000032012707 181314712 /nfs/dbraw/zinc/31/47/12/181314712.db2.gz DOTPYGYWAUEGPA-UHFFFAOYSA-N 0 0 212.318 0.921 10 0 BCAERN NC(=S)CNS(=O)(=O)c1ccc(F)cc1 ZINC000040349607 181316534 /nfs/dbraw/zinc/31/65/34/181316534.db2.gz WJWYIVKNUIADIU-UHFFFAOYSA-N 0 0 248.304 0.390 10 0 BCAERN OCc1ccnc(NCC[C@@H]2CCCO2)n1 ZINC000309594185 491152835 /nfs/dbraw/zinc/15/28/35/491152835.db2.gz UAECXRJUGYNEHE-JTQLQIEISA-N 0 0 223.276 0.950 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2O)co1 ZINC000629235570 360963672 /nfs/dbraw/zinc/96/36/72/360963672.db2.gz JDMIQYIOGLEOBA-ZJUUUORDSA-N 0 0 225.244 0.468 10 0 BCAERN CC[C@H](C)CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629235552 360963822 /nfs/dbraw/zinc/96/38/22/360963822.db2.gz JBZUJYJQGHIUQP-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN CCC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CC1 ZINC000629237471 360965301 /nfs/dbraw/zinc/96/53/01/360965301.db2.gz WLSCHMHFPQDJRR-BDAKNGLRSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccncc1F ZINC000629237406 360965497 /nfs/dbraw/zinc/96/54/97/360965497.db2.gz QUDHFWHLXHQYGO-UWVGGRQHSA-N 0 0 240.234 0.100 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629237951 360966275 /nfs/dbraw/zinc/96/62/75/360966275.db2.gz XDDGRGPKCJEWBD-ZJUUUORDSA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CCCC12CC2 ZINC000629241316 360968094 /nfs/dbraw/zinc/96/80/94/360968094.db2.gz SNOMWOYEAQHRQR-MXWKQRLJSA-N 0 0 239.315 0.833 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccsn1 ZINC000629247730 360971895 /nfs/dbraw/zinc/97/18/95/360971895.db2.gz VVFKXOCHLHODHC-XPUUQOCRSA-N 0 0 228.273 0.023 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCC(F)(F)C1 ZINC000629245143 360973085 /nfs/dbraw/zinc/97/30/85/360973085.db2.gz USSOKGOXLCHUEL-HLTSFMKQSA-N 0 0 249.257 0.688 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCOC[C@H]2O)n1 ZINC000629224851 360957410 /nfs/dbraw/zinc/95/74/10/360957410.db2.gz MTWPATKTMVXCIT-GXSJLCMTSA-N 0 0 236.271 0.270 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629225511 360958486 /nfs/dbraw/zinc/95/84/86/360958486.db2.gz FUHVLDDYQHPXKX-BDAKNGLRSA-N 0 0 225.244 0.468 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccsc1 ZINC000629228108 360959083 /nfs/dbraw/zinc/95/90/83/360959083.db2.gz YTYJFMMYJRJCJZ-IUCAKERBSA-N 0 0 227.285 0.628 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2O)cn1 ZINC000629227841 360959099 /nfs/dbraw/zinc/95/90/99/360959099.db2.gz YSHYESFVBFFXQI-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN Cc1cccc(CC(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000629231484 360961028 /nfs/dbraw/zinc/96/10/28/360961028.db2.gz VBUAWAHQMMFIJR-OLZOCXBDSA-N 0 0 249.310 0.804 10 0 BCAERN CCC[C@H](C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629231824 360961076 /nfs/dbraw/zinc/96/10/76/360961076.db2.gz FCPWDZCNRZYEFC-AEJSXWLSSA-N 0 0 215.293 0.689 10 0 BCAERN CCC(C)(C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629231152 360961170 /nfs/dbraw/zinc/96/11/70/360961170.db2.gz QJXYKYLGODAVML-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cncc(F)c1 ZINC000629232580 360961765 /nfs/dbraw/zinc/96/17/65/360961765.db2.gz FABZOXGRPLMMSB-VHSXEESVSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(CCC1CC1)N[C@H]1CCOC[C@H]1O ZINC000629232459 360962311 /nfs/dbraw/zinc/96/23/11/360962311.db2.gz JZQBZBNTTYDGJC-VHSXEESVSA-N 0 0 213.277 0.443 10 0 BCAERN CC1(C)C(C(=O)N[C@@H]2CCOC[C@@H]2O)C1(C)C ZINC000629235449 360962687 /nfs/dbraw/zinc/96/26/87/360962687.db2.gz OPLUTUYUAOBFOR-BDAKNGLRSA-N 0 0 241.331 0.935 10 0 BCAERN O=C(NC1CCCC1)N[C@H]1CCOC[C@@H]1O ZINC000629468360 361084690 /nfs/dbraw/zinc/08/46/90/361084690.db2.gz CDHKRLBSQHYJGO-UWVGGRQHSA-N 0 0 228.292 0.378 10 0 BCAERN O[C@H]1CON(Cc2cccc(Cl)n2)C1 ZINC000306613275 361081105 /nfs/dbraw/zinc/08/11/05/361081105.db2.gz KNKGYYPBFVNXHI-MRVPVSSYSA-N 0 0 214.652 0.843 10 0 BCAERN [NH3+]C1(C(=O)N2CC[C@@H](C(=O)[O-])C2)CCCC1 ZINC000062135856 181323731 /nfs/dbraw/zinc/32/37/31/181323731.db2.gz OZHBOXAYLMYHSL-MRVPVSSYSA-N 0 0 226.276 0.191 10 0 BCAERN NC(=O)c1c(OC(F)(F)F)cc[nH]c1=O ZINC000238592192 361161053 /nfs/dbraw/zinc/16/10/53/361161053.db2.gz VMHAKTWMRYLHIM-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN [NH3+]C1(C(=O)N2CC[C@H](C(=O)[O-])C2)CCCC1 ZINC000062135855 181324632 /nfs/dbraw/zinc/32/46/32/181324632.db2.gz OZHBOXAYLMYHSL-QMMMGPOBSA-N 0 0 226.276 0.191 10 0 BCAERN NC(=O)c1ccccc1[C@@H]1COCCN1 ZINC000238628962 361167643 /nfs/dbraw/zinc/16/76/43/361167643.db2.gz BJTFVAIXGUPZGA-JTQLQIEISA-N 0 0 206.245 0.446 10 0 BCAERN C[C@H]1NCC(=O)N1[C@H]1CSC1(C)C ZINC000306616756 361171422 /nfs/dbraw/zinc/17/14/22/361171422.db2.gz PIHKYCFWALEVHS-BQBZGAKWSA-N 0 0 200.307 0.658 10 0 BCAERN O=C1COCC(=O)N1Cc1nnsc1Cl ZINC000041044934 361182113 /nfs/dbraw/zinc/18/21/13/361182113.db2.gz OOGYDUKTWXZVMH-UHFFFAOYSA-N 0 0 247.663 0.077 10 0 BCAERN Cc1c(C[NH2+][C@H](C)CN(C)C)cnn1C ZINC000159074645 361220471 /nfs/dbraw/zinc/22/04/71/361220471.db2.gz OOYJMIOKOCLLGR-SECBINFHSA-N 0 0 210.325 0.768 10 0 BCAERN COC(=O)Cc1nc2c(s1)COCC2 ZINC000041062452 361243194 /nfs/dbraw/zinc/24/31/94/361243194.db2.gz LMFJZLHPXLQOQY-UHFFFAOYSA-N 0 0 213.258 0.931 10 0 BCAERN C[C@@H]1C[C@H](O)C[N@@H+]1C[C@@H]1COCCC1=O ZINC000306625934 361291054 /nfs/dbraw/zinc/29/10/54/361291054.db2.gz HKKJIPUGNJATHQ-BBBLOLIVSA-N 0 0 213.277 0.047 10 0 BCAERN Nn1c(=S)[nH]nc1[C@@H]1CCSC1 ZINC000069985364 361320075 /nfs/dbraw/zinc/32/00/75/361320075.db2.gz YUJQANDBMIIPBU-SCSAIBSYSA-N 0 0 202.308 0.875 10 0 BCAERN Cn1c2cc(C(N)=O)ccc2n2nccc2c1=O ZINC000065270676 361368765 /nfs/dbraw/zinc/36/87/65/361368765.db2.gz LGBKBQVWWQBXDJ-UHFFFAOYSA-N 0 0 242.238 0.285 10 0 BCAERN [NH3+]C1(CC(=O)[O-])CCC2(CC1)OCCO2 ZINC000002527691 181330877 /nfs/dbraw/zinc/33/08/77/181330877.db2.gz JTEBCEBWWIDILZ-UHFFFAOYSA-N 0 0 215.249 0.476 10 0 BCAERN NC(=O)NC(=O)c1cccc(F)c1F ZINC000070045090 361384963 /nfs/dbraw/zinc/38/49/63/361384963.db2.gz NHJOVYDLMOXYKM-UHFFFAOYSA-N 0 0 200.144 0.773 10 0 BCAERN NC(=O)NC(=O)c1ccc(F)cc1F ZINC000070045180 361385037 /nfs/dbraw/zinc/38/50/37/361385037.db2.gz SLPLBQMEUDUOFN-UHFFFAOYSA-N 0 0 200.144 0.773 10 0 BCAERN CC[NH+](CC)CCCNC(=O)N(C)CC(=O)[O-] ZINC000036724494 361390899 /nfs/dbraw/zinc/39/08/99/361390899.db2.gz WVDGJCBFZPHDRP-UHFFFAOYSA-N 0 0 245.323 0.444 10 0 BCAERN Cc1cc(C(=O)c2cnn(C)c2N)sn1 ZINC000306635606 361380122 /nfs/dbraw/zinc/38/01/22/361380122.db2.gz ALQZBFNMPPOJTL-UHFFFAOYSA-N 0 0 222.273 0.998 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)Cc1ccn(C)n1 ZINC000181529331 366821598 /nfs/dbraw/zinc/82/15/98/366821598.db2.gz PLDFWEXQUYVSQK-NXEZZACHSA-N 0 0 237.303 0.598 10 0 BCAERN CCN1CCO[C@@H](CNc2nnc(C)o2)C1 ZINC000309930581 491158339 /nfs/dbraw/zinc/15/83/39/491158339.db2.gz XTBKQIRAXOSXFA-VIFPVBQESA-N 0 0 226.280 0.511 10 0 BCAERN CS(=O)(=O)N1CCN2CCCC[C@@H]2C1 ZINC000070226803 361484817 /nfs/dbraw/zinc/48/48/17/361484817.db2.gz JBIPCVVDSVJRJV-SECBINFHSA-N 0 0 218.322 0.116 10 0 BCAERN CCn1c(=O)[nH]nc1S[C@H]1CCC(=O)C1 ZINC000070233968 361486836 /nfs/dbraw/zinc/48/68/36/361486836.db2.gz CQYUTZIGYIUNBT-ZETCQYMHSA-N 0 0 227.289 0.805 10 0 BCAERN CC(C)S(=O)(=O)N1CCOC[C@H]1C ZINC000070227939 361487410 /nfs/dbraw/zinc/48/74/10/361487410.db2.gz VLUXBXUAHKFQLS-MRVPVSSYSA-N 0 0 207.295 0.445 10 0 BCAERN COCc1nc(CN[C@H](CO)COC)cs1 ZINC000309963869 491158457 /nfs/dbraw/zinc/15/84/57/491158457.db2.gz MOEPREDQQAPUEY-SECBINFHSA-N 0 0 246.332 0.386 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ccnc(C)n2)C1 ZINC000381599467 361498284 /nfs/dbraw/zinc/49/82/84/361498284.db2.gz GOYHWTPDAYNTGC-UWVGGRQHSA-N 0 0 223.276 0.371 10 0 BCAERN CONS(=O)(=O)c1ccccc1F ZINC000070267237 361500404 /nfs/dbraw/zinc/50/04/04/361500404.db2.gz XJQDPRKITMDXBA-UHFFFAOYSA-N 0 0 205.210 0.665 10 0 BCAERN CS[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CCCO1 ZINC000152479835 201199788 /nfs/dbraw/zinc/19/97/88/201199788.db2.gz AOPJKCYVUWSPMU-VGMNWLOBSA-N 0 0 233.333 0.394 10 0 BCAERN CCNC(=S)N[C@@H]1C[C@@H](C)OC1=O ZINC000007327060 361585605 /nfs/dbraw/zinc/58/56/05/361585605.db2.gz KAKUCFCFHCYBDF-PHDIDXHHSA-N 0 0 202.279 0.174 10 0 BCAERN CN(C)Cc1nnc2c(Cl)nccn12 ZINC000070616314 361632994 /nfs/dbraw/zinc/63/29/94/361632994.db2.gz DWXIOUINXMAZNP-UHFFFAOYSA-N 0 0 211.656 0.839 10 0 BCAERN [NH3+]C1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000051694401 181341260 /nfs/dbraw/zinc/34/12/60/181341260.db2.gz FMLNDYIYUSAHFI-ABIFROTESA-N 0 0 226.276 0.093 10 0 BCAERN CCC[C@H]1NCCS(=O)(=O)[C@@H]1CC ZINC000070627617 361681025 /nfs/dbraw/zinc/68/10/25/361681025.db2.gz IUBJLNISJJZQPY-RKDXNWHRSA-N 0 0 205.323 0.952 10 0 BCAERN [NH3+]C1CCN(C[C@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395398 181344711 /nfs/dbraw/zinc/34/47/11/181344711.db2.gz AGNNBGDLUOLGGW-NXEZZACHSA-N 0 0 228.292 0.042 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H]1C(N)=S ZINC000070661855 361699309 /nfs/dbraw/zinc/69/93/09/361699309.db2.gz FQENLABHPOSQIS-LURJTMIESA-N 0 0 222.335 0.087 10 0 BCAERN CC(C)NC(=O)N1CCC[C@@H]1C(N)=S ZINC000070661811 361700083 /nfs/dbraw/zinc/70/00/83/361700083.db2.gz QQHPLARWWMLMIF-SSDOTTSWSA-N 0 0 215.322 0.855 10 0 BCAERN [NH3+]CC(=O)N(CC(=O)[O-])c1cccc(Cl)c1 ZINC000040484573 181347747 /nfs/dbraw/zinc/34/77/47/181347747.db2.gz SFKIYHLXQLSECY-UHFFFAOYSA-N 0 0 242.662 0.716 10 0 BCAERN [NH3+]CC(=O)N1CCC2(C1)CCC(C(=O)[O-])CC2 ZINC000095077464 181348606 /nfs/dbraw/zinc/34/86/06/181348606.db2.gz UNEASBIYGDJPJW-UHFFFAOYSA-N 0 0 240.303 0.439 10 0 BCAERN C[C@@H]1CC(CS(N)(=O)=O)C[C@@H](C)O1 ZINC000724421734 541321334 /nfs/dbraw/zinc/32/13/34/541321334.db2.gz WJSFDVOXWYBERL-RNFRBKRXSA-N 0 0 207.295 0.479 10 0 BCAERN CN1CCO[C@@H](C(=O)Cc2ccco2)C1 ZINC000130667386 363936846 /nfs/dbraw/zinc/93/68/46/363936846.db2.gz KRDZLLGKTQALTH-LLVKDONJSA-N 0 0 209.245 0.722 10 0 BCAERN CCCc1nccn1C[C@](C)([NH3+])C(=O)[O-] ZINC000069964556 541307718 /nfs/dbraw/zinc/30/77/18/541307718.db2.gz PBOYUGATPSFWEZ-JTQLQIEISA-N 0 0 211.265 0.638 10 0 BCAERN Cn1cc(Oc2ncc(C=O)cn2)cn1 ZINC000161288622 363919683 /nfs/dbraw/zinc/91/96/83/363919683.db2.gz GDKMDBQXVPYFRA-UHFFFAOYSA-N 0 0 204.189 0.815 10 0 BCAERN NCC(F)(F)CN1CCC(F)(F)C1 ZINC000306325322 541313079 /nfs/dbraw/zinc/31/30/79/541313079.db2.gz OATVLDJWAMTFDH-UHFFFAOYSA-N 0 0 200.179 0.921 10 0 BCAERN CCCNC(=O)NCc1csc(N)n1 ZINC000074903029 541316433 /nfs/dbraw/zinc/31/64/33/541316433.db2.gz YXQWBVRLXYMTFU-UHFFFAOYSA-N 0 0 214.294 0.935 10 0 BCAERN Cc1conc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000630354716 364076984 /nfs/dbraw/zinc/07/69/84/364076984.db2.gz DAYCFTBYUAIRHP-JGVFFNPUSA-N 0 0 237.259 0.380 10 0 BCAERN [NH3+]CC(=O)Nc1ccccc1CC(=O)[O-] ZINC000053200523 181355132 /nfs/dbraw/zinc/35/51/32/181355132.db2.gz XTZALUSAKPWUMC-UHFFFAOYSA-N 0 0 208.217 0.211 10 0 BCAERN C[C@@H](CN1C[C@@H](C)CS1(=O)=O)C(N)=S ZINC000224949190 364097612 /nfs/dbraw/zinc/09/76/12/364097612.db2.gz AXXWLECWQLDZLJ-RQJHMYQMSA-N 0 0 236.362 0.190 10 0 BCAERN [NH3+]CC(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000040473633 181355883 /nfs/dbraw/zinc/35/58/83/181355883.db2.gz UMDIFGLRYUZZNS-UHFFFAOYSA-N 0 0 212.180 0.421 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1ccncc1 ZINC000725264600 541337479 /nfs/dbraw/zinc/33/74/79/541337479.db2.gz XRWFGMXZYGJRRT-UWVGGRQHSA-N 0 0 238.287 0.784 10 0 BCAERN CC(C)C(=O)NC[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000725268955 541338354 /nfs/dbraw/zinc/33/83/54/541338354.db2.gz IGJIGHAGYSWMRO-RKDXNWHRSA-N 0 0 231.292 0.271 10 0 BCAERN CCOC(=O)C(=O)N[C@@H]1COC[C@@H]1C1CC1 ZINC000725269737 541339205 /nfs/dbraw/zinc/33/92/05/541339205.db2.gz QCZTWTPNIPQBLH-RKDXNWHRSA-N 0 0 227.260 0.091 10 0 BCAERN O=C(NCC[C@H]1CC1(F)F)[C@@H]1CNC(=O)C1 ZINC000622202069 370764062 /nfs/dbraw/zinc/76/40/62/370764062.db2.gz XRRUXTPNPITNCV-BQBZGAKWSA-N 0 0 232.230 0.284 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CCO[C@@H]1C ZINC000134272272 364397351 /nfs/dbraw/zinc/39/73/51/364397351.db2.gz UFVIXADZHZUPRO-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN Cc1cc(N)nn1CCc1cnn(C)c1 ZINC000300875116 541357266 /nfs/dbraw/zinc/35/72/66/541357266.db2.gz LOOMSOHIRYRFDX-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN [NH3+]Cc1cc(=O)n(-c2ccccc2F)[n-]1 ZINC000082640291 181363564 /nfs/dbraw/zinc/36/35/64/181363564.db2.gz MOEKMJCQGKTJGA-UHFFFAOYSA-N 0 0 207.208 0.877 10 0 BCAERN CCc1nnc(CN2[C@H](C)COC[C@@H]2C)[nH]1 ZINC000181714818 366841244 /nfs/dbraw/zinc/84/12/44/366841244.db2.gz ZWPSKHKDWQFUGP-DTORHVGOSA-N 0 0 224.308 0.976 10 0 BCAERN [NH3+]Cc1cc(=O)n(-c2cccc(F)c2)[n-]1 ZINC000082640293 181363862 /nfs/dbraw/zinc/36/38/62/181363862.db2.gz DFNBQMJQRKFYFQ-UHFFFAOYSA-N 0 0 207.208 0.877 10 0 BCAERN CC[C@H](NC(=O)c1c(Cl)cnn1C)C(N)=O ZINC000615107921 364495441 /nfs/dbraw/zinc/49/54/41/364495441.db2.gz LCKLKRLSBKMJEX-LURJTMIESA-N 0 0 244.682 0.067 10 0 BCAERN O=S(=O)(NCc1ccccc1)c1cn[nH]c1 ZINC000037732273 364563580 /nfs/dbraw/zinc/56/35/80/364563580.db2.gz AYFBHWAXARJDIM-UHFFFAOYSA-N 0 0 237.284 0.888 10 0 BCAERN CS(=O)(=O)CCn1cc[nH]c1=S ZINC000037750854 364588347 /nfs/dbraw/zinc/58/83/47/364588347.db2.gz MLQKDQYMELFNQD-UHFFFAOYSA-N 0 0 206.292 0.590 10 0 BCAERN [NH3+]CCC(=O)Nc1cc(C(=O)[O-])ccc1F ZINC000037043365 181369254 /nfs/dbraw/zinc/36/92/54/181369254.db2.gz RXYYRUIYGFIPSQ-UHFFFAOYSA-N 0 0 226.207 0.811 10 0 BCAERN CC[C@@H]1C[C@@H](CC)n2nc(C(N)=O)nc2N1 ZINC000233948480 541395323 /nfs/dbraw/zinc/39/53/23/541395323.db2.gz SQYJMWWSFHLIRT-RNFRBKRXSA-N 0 0 223.280 0.922 10 0 BCAERN [NH3+]CCCCCCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040470263 181374120 /nfs/dbraw/zinc/37/41/20/181374120.db2.gz RFULLHVKBLFOQQ-SNVBAGLBSA-N 0 0 242.319 0.971 10 0 BCAERN CCn1cc([C@]2(C)O[C@]2(C)C(=O)OC)nn1 ZINC000669384212 541437253 /nfs/dbraw/zinc/43/72/53/541437253.db2.gz QEGZDSGQHSDPAQ-VHSXEESVSA-N 0 0 225.248 0.475 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12COC[C@@H]2CC(C)C ZINC000669384233 541437418 /nfs/dbraw/zinc/43/74/18/541437418.db2.gz QNSXMOBCRSOZRJ-ATZCPNFKSA-N 0 0 214.261 0.990 10 0 BCAERN CO[C@]1(C(=O)NCC2CC(C)C2)CCOC1 ZINC000622238115 370784934 /nfs/dbraw/zinc/78/49/34/370784934.db2.gz CBVWZIQRZRIFAG-RTYFJBAXSA-N 0 0 227.304 0.954 10 0 BCAERN [NH3+]CCCNc1ccc(C(=O)[O-])c(O)c1 ZINC000039084120 181383962 /nfs/dbraw/zinc/38/39/62/181383962.db2.gz IRKLHKFRKWLYBH-UHFFFAOYSA-N 0 0 210.233 0.851 10 0 BCAERN N[C@@](CCC[NH3+])(C(=O)[O-])C(F)(F)F ZINC000043464701 181386015 /nfs/dbraw/zinc/38/60/15/181386015.db2.gz AUJCZWDHZDJWQH-YFKPBYRVSA-N 0 0 200.160 0.070 10 0 BCAERN [NH3+]CCNC(=O)Nc1ccccc1CC(=O)[O-] ZINC000053200956 181394122 /nfs/dbraw/zinc/39/41/22/181394122.db2.gz QNBKZKGBLCWJKB-UHFFFAOYSA-N 0 0 237.259 0.394 10 0 BCAERN [NH3+]CCNC(=O)c1cccc(C(=O)[O-])c1 ZINC000042429094 181395501 /nfs/dbraw/zinc/39/55/01/181395501.db2.gz XWWIDMKJSWMELR-UHFFFAOYSA-N 0 0 208.217 0.073 10 0 BCAERN [NH3+]CCNC(=O)c1ccc(C(=O)[O-])cc1 ZINC000034892067 181395867 /nfs/dbraw/zinc/39/58/67/181395867.db2.gz MYPVGHFJMRWGIG-UHFFFAOYSA-N 0 0 208.217 0.073 10 0 BCAERN [NH3+]CCNS(=O)(=O)c1cnc(Cl)s1 ZINC000041043457 181397298 /nfs/dbraw/zinc/39/72/98/181397298.db2.gz PZCBFSSRNQRURU-UHFFFAOYSA-N 0 0 241.725 0.034 10 0 BCAERN [NH3+]CCO[P@](=O)([O-])c1ccccc1 ZINC000027735831 181399572 /nfs/dbraw/zinc/39/95/72/181399572.db2.gz BDKYWFKXUFYTQJ-UHFFFAOYSA-N 0 0 201.162 0.473 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCSCC1 ZINC000171381720 365194627 /nfs/dbraw/zinc/19/46/27/365194627.db2.gz FSUVBESISBXEFR-HTQZYQBOSA-N 0 0 229.301 0.371 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CC(CC2CC2)C1 ZINC000622250693 370802459 /nfs/dbraw/zinc/80/24/59/370802459.db2.gz UTJVRXPLZQFKKR-JTQLQIEISA-N 0 0 222.288 0.381 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@H](OC)C1 ZINC000171541458 365212397 /nfs/dbraw/zinc/21/23/97/365212397.db2.gz DEFDRIVJRNKCJX-VHSXEESVSA-N 0 0 215.293 0.906 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCC(C)(C)O)O1 ZINC000379804514 365274345 /nfs/dbraw/zinc/27/43/45/365274345.db2.gz NKFRABUVKGCFRN-DTWKUNHWSA-N 0 0 215.293 0.831 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@](C)(O)C1 ZINC000152630121 541455336 /nfs/dbraw/zinc/45/53/36/541455336.db2.gz JKOSCWQQOAAUGW-ONGXEEELSA-N 0 0 215.293 0.642 10 0 BCAERN O=C(Cc1ccon1)N1C[C@H](F)C[C@H]1CO ZINC000444580745 193050144 /nfs/dbraw/zinc/05/01/44/193050144.db2.gz UQWIZDWJSHXGRD-APPZFPTMSA-N 0 0 228.223 0.148 10 0 BCAERN C[C@H](O)C1CN(c2ncccc2C=O)C1 ZINC000675064822 541466944 /nfs/dbraw/zinc/46/69/44/541466944.db2.gz UKAHMDUWVQAWJT-QMMMGPOBSA-N 0 0 206.245 0.711 10 0 BCAERN O=Cc1cc(N2C[C@H](O)C[C@@H]2CO)cs1 ZINC000675064792 541467008 /nfs/dbraw/zinc/46/70/08/541467008.db2.gz SRDSGTPCEAOXJI-VXNVDRBHSA-N 0 0 227.285 0.493 10 0 BCAERN COC(=O)C1CCN(c2ncc[nH]c2=O)CC1 ZINC000229269126 541495866 /nfs/dbraw/zinc/49/58/66/541495866.db2.gz CUWUVTKCNSNDFS-UHFFFAOYSA-N 0 0 237.259 0.159 10 0 BCAERN C[C@H]1CN(C(=O)c2cn(C)cn2)C[C@H](C)O1 ZINC000178145983 541503134 /nfs/dbraw/zinc/50/31/34/541503134.db2.gz MISBBPNYOFJDOX-IUCAKERBSA-N 0 0 223.276 0.670 10 0 BCAERN c1nc2n(n1)C[C@@H](c1ccncc1)CN2 ZINC000232557387 541504486 /nfs/dbraw/zinc/50/44/86/541504486.db2.gz VSHZKRYLXSBNRG-VIFPVBQESA-N 0 0 201.233 0.882 10 0 BCAERN CC(C)(C)S(=O)(=O)CCn1ccc(N)n1 ZINC000232697170 541504810 /nfs/dbraw/zinc/50/48/10/541504810.db2.gz ZMLFIORBCHFXSD-UHFFFAOYSA-N 0 0 231.321 0.679 10 0 BCAERN CC1(C)C[C@@H](N2CCC(=O)C2=O)CCO1 ZINC000215391140 370837222 /nfs/dbraw/zinc/83/72/22/370837222.db2.gz JTCLXPNQCAILML-QMMMGPOBSA-N 0 0 211.261 0.745 10 0 BCAERN CC(C)c1nnc(CN2CCOCC2)n1C ZINC000195008377 367331796 /nfs/dbraw/zinc/33/17/96/367331796.db2.gz WFYQPKSKNVBKJS-UHFFFAOYSA-N 0 0 224.308 0.771 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCC[C@H]1C)C(N)=O ZINC000382180375 367495508 /nfs/dbraw/zinc/49/55/08/367495508.db2.gz OAKWXEBRXXJOJB-HRDYMLBCSA-N 0 0 212.293 0.803 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)[C@H]1COCCN1 ZINC000381864646 367464272 /nfs/dbraw/zinc/46/42/72/367464272.db2.gz WYSGUIPUVRWTNR-LPEHRKFASA-N 0 0 212.293 0.280 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](O)[C@@H]3C2)nn1C ZINC000384714625 367720571 /nfs/dbraw/zinc/72/05/71/367720571.db2.gz OBPDVGOEPDBGHF-HOSYDEDBSA-N 0 0 249.314 0.571 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H]3CC[C@H](O)[C@H]3C2)nn1C ZINC000384714631 367721119 /nfs/dbraw/zinc/72/11/19/367721119.db2.gz OBPDVGOEPDBGHF-NHCYSSNCSA-N 0 0 249.314 0.571 10 0 BCAERN CCCNS(=O)(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000384732234 367723693 /nfs/dbraw/zinc/72/36/93/367723693.db2.gz JXSCFTZPIMSAIB-DTWKUNHWSA-N 0 0 236.337 0.076 10 0 BCAERN COC(=O)CCC[N@@H+]1CCC[C@@H](O)[C@@H]1C ZINC000384767177 367729070 /nfs/dbraw/zinc/72/90/70/367729070.db2.gz REICRRRWQYTYCZ-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCCOCC(=O)N1CCC[C@H](O)[C@H]1C ZINC000384969966 367767473 /nfs/dbraw/zinc/76/74/73/367767473.db2.gz IHEMNNHQMGAMKZ-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN COCCN1CCN(C(=O)[C@@H]2C[C@@H]2C)C[C@H]1C ZINC000117288360 370895465 /nfs/dbraw/zinc/89/54/65/370895465.db2.gz YGKUQOQXGYZNND-QJPTWQEYSA-N 0 0 240.347 0.822 10 0 BCAERN OC[C@H]1CN(c2ccnc3cccnc32)CCO1 ZINC000386055164 367904522 /nfs/dbraw/zinc/90/45/22/367904522.db2.gz ICCRBXKMDCGVEZ-SNVBAGLBSA-N 0 0 245.282 0.827 10 0 BCAERN Cc1cnc(N[C@@H]2CCC(=O)N(C)C2=O)nc1C ZINC000386469338 367979064 /nfs/dbraw/zinc/97/90/64/367979064.db2.gz OQZHLBRUTLCCCJ-SECBINFHSA-N 0 0 248.286 0.653 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000387112168 368051707 /nfs/dbraw/zinc/05/17/07/368051707.db2.gz IVRFZSJLILPSSN-IVZWLZJFSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H](CN(C)C(=O)[C@H](N)CC(N)=O)C(C)(C)C ZINC000399539152 368174463 /nfs/dbraw/zinc/17/44/63/368174463.db2.gz VXRRUWMHFBUFCZ-DTWKUNHWSA-N 0 0 243.351 0.330 10 0 BCAERN CN[C@H](c1csnn1)c1cncnc1 ZINC000161398048 368142909 /nfs/dbraw/zinc/14/29/09/368142909.db2.gz WWBZVOYOPFTDTG-QMMMGPOBSA-N 0 0 207.262 0.637 10 0 BCAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CCCO ZINC000103533661 368252679 /nfs/dbraw/zinc/25/26/79/368252679.db2.gz WAXPZJXJQDBHIW-RKDXNWHRSA-N 0 0 209.245 0.320 10 0 BCAERN Cc1nccc(C(=O)N[C@H]2CCC[C@H](O)C2)n1 ZINC000615694556 368208414 /nfs/dbraw/zinc/20/84/14/368208414.db2.gz JUAHQTFOBBTWDN-UWVGGRQHSA-N 0 0 235.287 0.818 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cnns1 ZINC000615695092 368208803 /nfs/dbraw/zinc/20/88/03/368208803.db2.gz XHGJRMNTZNKOPK-RQJHMYQMSA-N 0 0 227.289 0.571 10 0 BCAERN Nc1nc2[nH]cc(Br)c2c(=O)[nH]1 ZINC000034027886 368322598 /nfs/dbraw/zinc/32/25/98/368322598.db2.gz NDMQSTLWRXVUIK-UHFFFAOYSA-N 0 0 229.037 0.596 10 0 BCAERN CC(=O)CC(=O)N[C@@H]1CCCCC[C@@H]1O ZINC000130777600 368302473 /nfs/dbraw/zinc/30/24/73/368302473.db2.gz YDTUZMCRVLOWCX-ZJUUUORDSA-N 0 0 213.277 0.775 10 0 BCAERN COC(=O)Cc1c(C(=O)OC)c(C)cn1C ZINC000039243818 368328915 /nfs/dbraw/zinc/32/89/15/368328915.db2.gz XBPXQLPSDIJZII-UHFFFAOYSA-N 0 0 225.244 0.836 10 0 BCAERN CCCN1C(=O)[C@@H]2NC=N[C@@H]2N(CCC)C1=O ZINC000105431743 368339915 /nfs/dbraw/zinc/33/99/15/368339915.db2.gz LCRRMBMUBNOQKQ-RKDXNWHRSA-N 0 0 238.291 0.397 10 0 BCAERN COc1ccccc1[C@@]1(CN)NN=C(C)O1 ZINC000215644854 368361999 /nfs/dbraw/zinc/36/19/99/368361999.db2.gz UHUAKYOECDLCJJ-NSHDSACASA-N 0 0 221.260 0.760 10 0 BCAERN Nc1cc([S@](=O)C(F)(F)F)c[nH]c1=O ZINC000221878259 368362925 /nfs/dbraw/zinc/36/29/25/368362925.db2.gz PDSGJRLYJXHBIJ-AWEZNQCLSA-N 0 0 226.179 0.585 10 0 BCAERN C[C@]1(CCc2ccc(O)cc2)NC(=O)N(N)C1=O ZINC000222611141 368363475 /nfs/dbraw/zinc/36/34/75/368363475.db2.gz BAUKLNXPPQQNSV-GFCCVEGCSA-N 0 0 249.270 0.509 10 0 BCAERN O=C1CCCC[C@@H]1N1CCOC[C@H]1CO ZINC000253079324 368472721 /nfs/dbraw/zinc/47/27/21/368472721.db2.gz UMRXTBAFULHRKX-ZJUUUORDSA-N 0 0 213.277 0.191 10 0 BCAERN C[C@]1(O)CCC[N@@H+]([C@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000253080823 368473752 /nfs/dbraw/zinc/47/37/52/368473752.db2.gz VUNROUMKVXBXND-QXEWZRGKSA-N 0 0 213.277 0.696 10 0 BCAERN C[C@@H]1C[C@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@H]2C1 ZINC000253215272 368623359 /nfs/dbraw/zinc/62/33/59/368623359.db2.gz CMIVIORIIAWGJS-BGZDPUMWSA-N 0 0 209.245 0.416 10 0 BCAERN O=C(CC1CC(=O)NC(=O)C1)N1CCCCC1 ZINC000001672347 368679786 /nfs/dbraw/zinc/67/97/86/368679786.db2.gz CHWBGHMTCQMULZ-UHFFFAOYSA-N 0 0 238.287 0.442 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)C(=O)c1cnco1 ZINC000259695880 370931883 /nfs/dbraw/zinc/93/18/83/370931883.db2.gz RBVVSAITFZPUSP-SSDOTTSWSA-N 0 0 226.232 0.698 10 0 BCAERN C[C@H](CO)N(C)C(=O)c1ccsn1 ZINC000622462464 370935754 /nfs/dbraw/zinc/93/57/54/370935754.db2.gz ZODWLEMWLGVQNS-ZCFIWIBFSA-N 0 0 200.263 0.596 10 0 BCAERN O=C(NCc1ccccc1F)[C@H]1CNC(=O)C1 ZINC000110343855 368746365 /nfs/dbraw/zinc/74/63/65/368746365.db2.gz FKESJEUMQBLOSS-SECBINFHSA-N 0 0 236.246 0.578 10 0 BCAERN C[C@H](C1CC1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110352941 368747804 /nfs/dbraw/zinc/74/78/04/368747804.db2.gz ZPAFWQGMGAKVPF-APPZFPTMSA-N 0 0 210.277 0.379 10 0 BCAERN O=C([O-])[C@H]1C[C@H](O)C[N@@H+](Cc2ccccc2)C1 ZINC000084043979 368845582 /nfs/dbraw/zinc/84/55/82/368845582.db2.gz KAGQKUPTQWTGOJ-RYUDHWBXSA-N 0 0 235.283 0.954 10 0 BCAERN CN(C)c1cc(C(=O)[O-])[nH+]c2c1CCN(C)C2 ZINC000584882089 368859617 /nfs/dbraw/zinc/85/96/17/368859617.db2.gz ZVVIARZNXNWBGT-UHFFFAOYSA-N 0 0 235.287 0.834 10 0 BCAERN C[C@@H](NC(=O)N1CCNC(=O)[C@@H]1C)C(C)(C)C ZINC000112463688 368873515 /nfs/dbraw/zinc/87/35/15/368873515.db2.gz CUIVUKXZRPKJKC-DTWKUNHWSA-N 0 0 241.335 0.951 10 0 BCAERN C[C@@H](NC(=O)N1CCNC(=O)[C@H]1C)C(C)(C)C ZINC000112463687 368873537 /nfs/dbraw/zinc/87/35/37/368873537.db2.gz CUIVUKXZRPKJKC-RKDXNWHRSA-N 0 0 241.335 0.951 10 0 BCAERN Nc1ncc(Cl)c(O[C@H]2CCOC2)n1 ZINC000087848881 368899009 /nfs/dbraw/zinc/89/90/09/368899009.db2.gz AJJJJFDZNUCYTB-YFKPBYRVSA-N 0 0 215.640 0.880 10 0 BCAERN Nc1nc2sccc2c(N2CC[NH2+]CC2)n1 ZINC000114323175 368935190 /nfs/dbraw/zinc/93/51/90/368935190.db2.gz DCUMWFWKYMVUKR-UHFFFAOYSA-N 0 0 235.316 0.683 10 0 BCAERN CCOC(=O)c1nc2n(c1C)[C@H](O)CS2 ZINC000115905185 369012755 /nfs/dbraw/zinc/01/27/55/369012755.db2.gz LEPXAEIVXCWTTF-ZCFIWIBFSA-N 0 0 228.273 0.965 10 0 BCAERN CN[C@H](c1cnns1)c1cncnc1 ZINC000161430170 369014211 /nfs/dbraw/zinc/01/42/11/369014211.db2.gz SHSHAHPONOTTIZ-QMMMGPOBSA-N 0 0 207.262 0.637 10 0 BCAERN CC[C@@]1(c2ccccc2)C[C@H](O)C(=O)NC1=O ZINC000005954924 369031790 /nfs/dbraw/zinc/03/17/90/369031790.db2.gz JEBSNHRSQQNHBS-GWCFXTLKSA-N 0 0 233.267 0.742 10 0 BCAERN COC(=O)[C@]1(OC)NC(=O)c2ccccc2C1=O ZINC000616221003 369064112 /nfs/dbraw/zinc/06/41/12/369064112.db2.gz SSBLHLLLXUJEKR-LBPRGKRZSA-N 0 0 249.222 0.128 10 0 BCAERN CN(c1nccnc1C(N)=S)C1CC1 ZINC000054397178 369070043 /nfs/dbraw/zinc/07/00/43/369070043.db2.gz RXYMZKIPWMKLOD-UHFFFAOYSA-N 0 0 208.290 0.709 10 0 BCAERN C[C@H](CC(=O)[O-])[N@H+]1C[C@@H](C)N[C@@H](C)C1 ZINC000225176839 369090529 /nfs/dbraw/zinc/09/05/29/369090529.db2.gz SCGYWTDORMOGQT-HRDYMLBCSA-N 0 0 200.282 0.532 10 0 BCAERN CC(C)(F)CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000618407350 369133636 /nfs/dbraw/zinc/13/36/36/369133636.db2.gz CHBXCFLYORBCKX-ZETCQYMHSA-N 0 0 216.256 0.377 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@@H](CCF)C1 ZINC000618688983 369197759 /nfs/dbraw/zinc/19/77/59/369197759.db2.gz HGCIDBSDIVHFMK-VHSXEESVSA-N 0 0 242.294 0.721 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H](CCF)C1 ZINC000618688982 369198268 /nfs/dbraw/zinc/19/82/68/369198268.db2.gz HGCIDBSDIVHFMK-UWVGGRQHSA-N 0 0 242.294 0.721 10 0 BCAERN C[C@H]1CCCC[C@@H]1N(C)S(N)(=O)=O ZINC000055482505 369252920 /nfs/dbraw/zinc/25/29/20/369252920.db2.gz GRTNNLMRXPTCKY-YUMQZZPRSA-N 0 0 206.311 0.700 10 0 BCAERN CC(=O)c1c(Br)nnn1C ZINC000215194588 369303239 /nfs/dbraw/zinc/30/32/39/369303239.db2.gz DQZIDPLRYQDMHC-UHFFFAOYSA-N 0 0 204.027 0.780 10 0 BCAERN COC(C)(C)CN(C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000404351504 369428188 /nfs/dbraw/zinc/42/81/88/369428188.db2.gz ZKVRMHZJUHOWPC-ZJUUUORDSA-N 0 0 244.335 0.247 10 0 BCAERN COC(=O)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250399719 369521193 /nfs/dbraw/zinc/52/11/93/369521193.db2.gz MACUPMNMKKFBEP-AYMMMOKOSA-N 0 0 211.261 0.664 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251024608 369641339 /nfs/dbraw/zinc/64/13/39/369641339.db2.gz GBABEDMQLRQVBP-LURQLKTLSA-N 0 0 210.277 0.283 10 0 BCAERN O=C(CCn1cncn1)N[C@@H]1CCC[C@H](O)C1 ZINC000620195493 369761426 /nfs/dbraw/zinc/76/14/26/369761426.db2.gz HYBUSRMYDZBBAU-ZJUUUORDSA-N 0 0 238.291 0.088 10 0 BCAERN CO[C@@H](C(=O)NC1CC(CO)C1)C1CC1 ZINC000620881665 370037606 /nfs/dbraw/zinc/03/76/06/370037606.db2.gz SDVZRTPBYPZPDG-YXGXMSFMSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(NC1CC(CO)C1)c1ncccc1O ZINC000620882657 370038672 /nfs/dbraw/zinc/03/86/72/370038672.db2.gz XJDVGKQIXGDIJE-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)c(C)nn1 ZINC000620883272 370040351 /nfs/dbraw/zinc/04/03/51/370040351.db2.gz RGJJLEUZUXNDKM-UHFFFAOYSA-N 0 0 235.287 0.594 10 0 BCAERN COC[C@H](C)CC(=O)NC1CC(CO)C1 ZINC000620884150 370041393 /nfs/dbraw/zinc/04/13/93/370041393.db2.gz ZQDREWSTZAEZPP-XNWIYYODSA-N 0 0 215.293 0.546 10 0 BCAERN CCn1nc(C)cc1C(=O)NC1CC(CO)C1 ZINC000620885220 370041771 /nfs/dbraw/zinc/04/17/71/370041771.db2.gz FWEZJMRJLKOILW-UHFFFAOYSA-N 0 0 237.303 0.712 10 0 BCAERN C[C@@H](C(=O)NC1CC(CO)C1)n1cccn1 ZINC000620885188 370041843 /nfs/dbraw/zinc/04/18/43/370041843.db2.gz DPZLYGLZLIYVRQ-IDKOKCKLSA-N 0 0 223.276 0.331 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)n(C)n1 ZINC000620885479 370043146 /nfs/dbraw/zinc/04/31/46/370043146.db2.gz OEOGRMMJVOSMJA-UHFFFAOYSA-N 0 0 223.276 0.229 10 0 BCAERN Cc1cccc(C(=O)NC2CC(CO)C2)n1 ZINC000620887577 370044104 /nfs/dbraw/zinc/04/41/04/370044104.db2.gz VPURRUMWDXDIKQ-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN CN1C[C@@H](CNC(=O)c2cccs2)CC1=O ZINC000074862913 370049576 /nfs/dbraw/zinc/04/95/76/370049576.db2.gz KBMHOGXBITYOSL-MRVPVSSYSA-N 0 0 238.312 0.956 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2nncn2c1 ZINC000075511604 370140786 /nfs/dbraw/zinc/14/07/86/370140786.db2.gz HMRDYXHQZAVNOA-CBAPKCEASA-N 0 0 216.244 0.868 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCNC(=O)C1CC1 ZINC000075978210 370196501 /nfs/dbraw/zinc/19/65/01/370196501.db2.gz GQSVFGKGYAZFOL-APPZFPTMSA-N 0 0 225.292 0.220 10 0 BCAERN COC(=O)CCCNC(=O)N[C@H]1C[C@H]1C ZINC000076051110 370207896 /nfs/dbraw/zinc/20/78/96/370207896.db2.gz CCPWRESDYRPOEC-SFYZADRCSA-N 0 0 214.265 0.647 10 0 BCAERN COC(=O)CC[C@H](CC(=O)OC)C(=O)OC ZINC000114025642 370539310 /nfs/dbraw/zinc/53/93/10/370539310.db2.gz DVHJCQNSPXZHEC-SSDOTTSWSA-N 0 0 232.232 0.292 10 0 BCAERN Cn1ccnc(N[C@H]2CCCC[C@H]2CO)c1=O ZINC000078665994 370586230 /nfs/dbraw/zinc/58/62/30/370586230.db2.gz HXGXGVGKLIYIQS-UWVGGRQHSA-N 0 0 237.303 0.743 10 0 BCAERN CCn1cnnc1[C@@H]1CN(CC)CCO1 ZINC000328624875 371132618 /nfs/dbraw/zinc/13/26/18/371132618.db2.gz CSBDDEHLXZRJOF-VIFPVBQESA-N 0 0 210.281 0.691 10 0 BCAERN CN(C[C@@H]1CCn2ccnc2C1)S(C)(=O)=O ZINC000328640100 371134660 /nfs/dbraw/zinc/13/46/60/371134660.db2.gz XDKDJTXWSLMCNS-SECBINFHSA-N 0 0 243.332 0.337 10 0 BCAERN NNS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000035431099 181517791 /nfs/dbraw/zinc/51/77/91/181517791.db2.gz HBCXGCJAVDGYHI-UHFFFAOYSA-N 0 0 226.301 0.717 10 0 BCAERN NNS(=O)(=O)c1cccc2cnccc21 ZINC000027553283 181517832 /nfs/dbraw/zinc/51/78/32/181517832.db2.gz WGZLKBUFMVKEKB-UHFFFAOYSA-N 0 0 223.257 0.387 10 0 BCAERN NS(=O)(=O)c1cc2c(cc1Cl)[nH][nH]c2=O ZINC000196065093 181530323 /nfs/dbraw/zinc/53/03/23/181530323.db2.gz KXCWYYWVUGAGOY-UHFFFAOYSA-N 0 0 247.663 0.157 10 0 BCAERN NS(=O)(=O)c1ccc(N2CCCC2)cc1 ZINC000141926654 181530874 /nfs/dbraw/zinc/53/08/74/181530874.db2.gz YJTDKUXTEIXRMQ-UHFFFAOYSA-N 0 0 226.301 0.934 10 0 BCAERN [NH3+][C@@H](Cc1cn2nc(Cl)ccc2n1)C(=O)[O-] ZINC000038918934 181557673 /nfs/dbraw/zinc/55/76/73/181557673.db2.gz OBIIYNMQFYWHMW-LURJTMIESA-N 0 0 240.650 0.337 10 0 BCAERN Nc1c[nH]c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000036861064 181673637 /nfs/dbraw/zinc/67/36/37/181673637.db2.gz INQGLYFIEQWGKC-QMMMGPOBSA-N 0 0 209.249 0.506 10 0 BCAERN Nc1cc(C(=O)N2CCCOCC2)ccn1 ZINC000061939712 181677538 /nfs/dbraw/zinc/67/75/38/181677538.db2.gz SLDOIKHKKIAMMV-UHFFFAOYSA-N 0 0 221.260 0.526 10 0 BCAERN Nc1cc(F)ccc1S(=O)(=O)NC1CC1 ZINC000021046802 181687761 /nfs/dbraw/zinc/68/77/61/181687761.db2.gz LDCCSOFFJBJVID-UHFFFAOYSA-N 0 0 230.264 0.849 10 0 BCAERN Nc1ccc(C(F)(F)F)cc1S(N)(=O)=O ZINC000016158681 181703268 /nfs/dbraw/zinc/70/32/68/181703268.db2.gz DUUMQJFIEARDDL-UHFFFAOYSA-N 0 0 240.206 0.935 10 0 BCAERN Nc1ccc(O[C@H]2CCS(=O)(=O)C2)c(F)c1 ZINC000038084373 181722809 /nfs/dbraw/zinc/72/28/09/181722809.db2.gz ROPQAVIVYVEUKH-QMMMGPOBSA-N 0 0 245.275 0.974 10 0 BCAERN Nc1ccc(O[C@@H]2CCS(=O)(=O)C2)cc1F ZINC000043472579 181722998 /nfs/dbraw/zinc/72/29/98/181722998.db2.gz OZYSFVQUBUJJDB-MRVPVSSYSA-N 0 0 245.275 0.974 10 0 BCAERN Nc1ccc(S(=O)(=O)NC2CCCC2)cn1 ZINC000050637838 181724273 /nfs/dbraw/zinc/72/42/73/181724273.db2.gz YYAYTFSGWCXFMH-UHFFFAOYSA-N 0 0 241.316 0.885 10 0 BCAERN Nc1ccccc1NC(=O)CCn1cncn1 ZINC000022176303 181756451 /nfs/dbraw/zinc/75/64/51/181756451.db2.gz ZATDZONNUFPFSP-UHFFFAOYSA-N 0 0 231.259 0.889 10 0 BCAERN Nc1ccccc1OC[C@@H]1CNC(=O)O1 ZINC000038056074 181756970 /nfs/dbraw/zinc/75/69/70/181756970.db2.gz ZJIQPEZJLAYGHT-ZETCQYMHSA-N 0 0 208.217 0.756 10 0 BCAERN NN[C@H](c1ccsc1)[C@H]1COCCO1 ZINC000157273014 371539524 /nfs/dbraw/zinc/53/95/24/371539524.db2.gz ZBGHFQVEBQDUBC-RKDXNWHRSA-N 0 0 214.290 0.668 10 0 BCAERN Nc1cccnc1[S@](=O)C[C@@H]1CCOC1 ZINC000042198317 181759746 /nfs/dbraw/zinc/75/97/46/181759746.db2.gz PYGLTYSYYNIRHJ-GLEZIHRCSA-N 0 0 226.301 0.808 10 0 BCAERN Nc1cccnc1[S@](=O)CCn1cccn1 ZINC000049326774 181759785 /nfs/dbraw/zinc/75/97/85/181759785.db2.gz HHYAUABGCWQYRM-INIZCTEOSA-N 0 0 236.300 0.668 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393095616 371496726 /nfs/dbraw/zinc/49/67/26/371496726.db2.gz NLVNGIPUENZBHV-HHKYUTTNSA-N 0 0 236.315 0.816 10 0 BCAERN CCN1C(=O)[C@H]2C[C@@]2(c2ccc(N)cc2)C1=O ZINC000028091418 371569294 /nfs/dbraw/zinc/56/92/94/371569294.db2.gz BRNHZIHRHWDZMX-MFKMUULPSA-N 0 0 230.267 0.915 10 0 BCAERN Nc1nc2n[nH]nc2c(-c2ccco2)n1 ZINC000033975418 181776935 /nfs/dbraw/zinc/77/69/35/181776935.db2.gz WNLHTRPMOARHIH-UHFFFAOYSA-N 0 0 202.177 0.590 10 0 BCAERN Nc1nc(=O)ccn1OCc1ccccc1 ZINC000075627520 181778213 /nfs/dbraw/zinc/77/82/13/181778213.db2.gz CTTWPWBBLDTBIB-UHFFFAOYSA-N 0 0 217.228 0.454 10 0 BCAERN Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1Cl ZINC000006524212 181778270 /nfs/dbraw/zinc/77/82/70/181778270.db2.gz SWZJKMLDTHNVKM-CAHLUQPWSA-N 0 0 245.666 0.149 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCCC12CC2)C(N)=O ZINC000627436618 371619268 /nfs/dbraw/zinc/61/92/68/371619268.db2.gz ZJRWEJGGOGDEJM-BDAKNGLRSA-N 0 0 224.304 0.947 10 0 BCAERN CN(C(=O)N1CCOCC1)[C@@H]1CCCC[C@H]1O ZINC000131368760 371596442 /nfs/dbraw/zinc/59/64/42/371596442.db2.gz GFSWWZBHHHDWGS-GHMZBOCLSA-N 0 0 242.319 0.674 10 0 BCAERN Cc1ncccc1C(=O)c1cnnn1C ZINC000162119023 371612429 /nfs/dbraw/zinc/61/24/29/371612429.db2.gz GHLFAZZOQNUJPI-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN Nc1nc(N)nc(/C=C/c2cccnc2)n1 ZINC000075623660 181785955 /nfs/dbraw/zinc/78/59/55/181785955.db2.gz VYDHOYIUGMIGRX-ONEGZZNKSA-N 0 0 214.232 0.601 10 0 BCAERN Nc1n[nH]c(S[C@H]2CCCC[C@H]2O)n1 ZINC000037491001 181788336 /nfs/dbraw/zinc/78/83/36/181788336.db2.gz PWAKGCCAHJCJNP-RITPCOANSA-N 0 0 214.294 0.783 10 0 BCAERN C[C@H]1CN(c2nncs2)C[C@@H](CO)O1 ZINC000230005003 371632149 /nfs/dbraw/zinc/63/21/49/371632149.db2.gz FITKPNKDDTYXTP-BQBZGAKWSA-N 0 0 215.278 0.124 10 0 BCAERN Nc1nc(Cl)cc(N2C[C@H](F)C[C@H]2CO)n1 ZINC000309536843 181782855 /nfs/dbraw/zinc/78/28/55/181782855.db2.gz FQPZTZPAKFSPPO-RITPCOANSA-N 0 0 246.673 0.621 10 0 BCAERN Cc1nc(CCN2CCC(=O)C2=O)cs1 ZINC000226363541 371653543 /nfs/dbraw/zinc/65/35/43/371653543.db2.gz CBVCXNXWBDXCLC-UHFFFAOYSA-N 0 0 224.285 0.795 10 0 BCAERN Nc1ccccc1OCc1nc(N)nc(N)n1 ZINC000038055921 181785139 /nfs/dbraw/zinc/78/51/39/181785139.db2.gz KUWRQHHSZDCHNB-UHFFFAOYSA-N 0 0 232.247 0.197 10 0 BCAERN Nc1nc2ccc(F)cc2n2cnnc12 ZINC000026378666 181792790 /nfs/dbraw/zinc/79/27/90/181792790.db2.gz MBAGJWFMDCWDHL-UHFFFAOYSA-N 0 0 203.180 0.999 10 0 BCAERN NC(=O)Nc1ccc(F)cc1C(N)=S ZINC000131916276 371713370 /nfs/dbraw/zinc/71/33/70/371713370.db2.gz KBUQOUNHHUZPRX-UHFFFAOYSA-N 0 0 213.237 0.951 10 0 BCAERN Nc1nc2ccnc(-c3cccnc3)n2n1 ZINC000028241740 181793764 /nfs/dbraw/zinc/79/37/64/181793764.db2.gz BFCOTKWKTSVQSE-UHFFFAOYSA-N 0 0 212.216 0.769 10 0 BCAERN CC(C)[C@H](CO)N1CCCCS1(=O)=O ZINC000162639229 371734735 /nfs/dbraw/zinc/73/47/35/371734735.db2.gz OANGFVADMRGKRM-VIFPVBQESA-N 0 0 221.322 0.429 10 0 BCAERN CCOC(=O)Cc1nc(Cl)cc(=O)[nH]1 ZINC000216044767 371686034 /nfs/dbraw/zinc/68/60/34/371686034.db2.gz IDVWGYOYNIEFAY-UHFFFAOYSA-N 0 0 216.624 0.529 10 0 BCAERN COC(=O)c1cn(Cc2ccc(CO)cc2)nn1 ZINC000226546400 371693715 /nfs/dbraw/zinc/69/37/15/371693715.db2.gz WCYCNZDMSKONSI-UHFFFAOYSA-N 0 0 247.254 0.605 10 0 BCAERN CCC[C@H]([NH2+]CCC(=O)OCC)C(=O)[O-] ZINC000216580034 371772167 /nfs/dbraw/zinc/77/21/67/371772167.db2.gz VTTDDDBGSZEHTC-QMMMGPOBSA-N 0 0 217.265 0.783 10 0 BCAERN CNC(=S)N(C)[C@H]1CC[C@@H](C)OC1 ZINC000401407639 371773428 /nfs/dbraw/zinc/77/34/28/371773428.db2.gz HWIAZWGCJFBEIQ-SFYZADRCSA-N 0 0 202.323 0.990 10 0 BCAERN C[C@@H](NC(=O)n1ccnc1)c1cnn(C)c1 ZINC000304311519 371777774 /nfs/dbraw/zinc/77/77/74/371777774.db2.gz CYKMGMLTOVNXLU-MRVPVSSYSA-N 0 0 219.248 0.936 10 0 BCAERN Nc1ncnc2c1ncn2CCn1cccn1 ZINC000104126382 181809622 /nfs/dbraw/zinc/80/96/22/181809622.db2.gz LTKAOWTVRSWZHG-UHFFFAOYSA-N 0 0 229.247 0.305 10 0 BCAERN Nc1ncccc1C(=O)NC1CCOCC1 ZINC000050703756 181801508 /nfs/dbraw/zinc/80/15/08/181801508.db2.gz PDZBWNFDAOOPHE-UHFFFAOYSA-N 0 0 221.260 0.573 10 0 BCAERN Nc1nonc1C(=O)NCc1ccccc1F ZINC000049834567 181816847 /nfs/dbraw/zinc/81/68/47/181816847.db2.gz QZEHBFUFOFTSFS-UHFFFAOYSA-N 0 0 236.206 0.721 10 0 BCAERN CN1CCCN(C)[C@H](c2nc(Cl)n[nH]2)C1 ZINC000132345411 371795747 /nfs/dbraw/zinc/79/57/47/371795747.db2.gz GYKFCWZBFNFDNE-ZETCQYMHSA-N 0 0 229.715 0.767 10 0 BCAERN CC(C)[C@@H]1CNC[C@@H](C)CS1(=O)=O ZINC000132400125 371809528 /nfs/dbraw/zinc/80/95/28/371809528.db2.gz HMNYUPULRATHDT-BDAKNGLRSA-N 0 0 205.323 0.665 10 0 BCAERN CC(C)[C@H]1CNC(C)(C)CS1(=O)=O ZINC000132407003 371815123 /nfs/dbraw/zinc/81/51/23/371815123.db2.gz KZXHAIQUUVBMSP-MRVPVSSYSA-N 0 0 205.323 0.808 10 0 BCAERN COC(=O)[C@H]1CS[C@@H](C(C)C)CN1 ZINC000132411817 371816230 /nfs/dbraw/zinc/81/62/30/371816230.db2.gz IRNKESZWZFSQTA-HTQZYQBOSA-N 0 0 203.307 0.889 10 0 BCAERN Nc1nnc(N2CCCC[C@H]2CO)s1 ZINC000083347924 181813270 /nfs/dbraw/zinc/81/32/70/181813270.db2.gz XYTPDPPOAITQQH-LURJTMIESA-N 0 0 214.294 0.472 10 0 BCAERN O=C(Nc1nnns1)c1cnc(Cl)cn1 ZINC000230075006 371822505 /nfs/dbraw/zinc/82/25/05/371822505.db2.gz XWZPXVRCUPMRSQ-UHFFFAOYSA-N 0 0 242.651 0.629 10 0 BCAERN Nn1c(=O)[nH]c2ccc(Cl)cc2c1=O ZINC000075620963 181821987 /nfs/dbraw/zinc/82/19/87/181821987.db2.gz XPFAVBODGXVHED-UHFFFAOYSA-N 0 0 211.608 0.057 10 0 BCAERN NNc1cnc(C(=O)NCc2ccccc2)cn1 ZINC000230120442 371856579 /nfs/dbraw/zinc/85/65/79/371856579.db2.gz OZFUHENCQKOCLQ-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(F)ccc1OC ZINC000057517590 371857356 /nfs/dbraw/zinc/85/73/56/371857356.db2.gz ZUJCFKXHSRLPHD-SECBINFHSA-N 0 0 227.235 0.877 10 0 BCAERN CC(C)(Br)C(=O)NC1CC(O)C1 ZINC000162815107 371858636 /nfs/dbraw/zinc/85/86/36/371858636.db2.gz BRYKUMODTSZWCZ-UHFFFAOYSA-N 0 0 236.109 0.799 10 0 BCAERN CCn1ccnc1C(=O)c1ccnnc1 ZINC000132579207 371864119 /nfs/dbraw/zinc/86/41/19/371864119.db2.gz LRHMQJCPOWPDAC-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN C[C@H]1CN=C(N[C@H]2CCN(C)C2=O)S1 ZINC000230219799 371871847 /nfs/dbraw/zinc/87/18/47/371871847.db2.gz OHXRAQFOCNHPLK-BQBZGAKWSA-N 0 0 213.306 0.298 10 0 BCAERN Cc1ccc2c(n1)[S@](=O)CCC(=O)N2 ZINC000162877257 371872959 /nfs/dbraw/zinc/87/29/59/371872959.db2.gz UMNXRYJNZIUAAD-AWEZNQCLSA-N 0 0 210.258 0.840 10 0 BCAERN COC(=O)/C=C/N1CCO[C@@H]2CCC[C@H]21 ZINC000227493680 371874699 /nfs/dbraw/zinc/87/46/99/371874699.db2.gz JAFSWDIXAOOOQD-GMCFVEKCSA-N 0 0 211.261 0.926 10 0 BCAERN C[C@H](CO)Sc1nc(N)ncc1F ZINC000162930970 371887467 /nfs/dbraw/zinc/88/74/67/371887467.db2.gz WKUISLBRKFZLPE-SCSAIBSYSA-N 0 0 203.242 0.671 10 0 BCAERN CC(=O)CC(=O)N1CCC[C@](C)(O)CC1 ZINC000230351719 371896987 /nfs/dbraw/zinc/89/69/87/371896987.db2.gz DVIPQAUUCAJKLW-NSHDSACASA-N 0 0 213.277 0.729 10 0 BCAERN C[C@H]1CCN(c2nc(N)ns2)C[C@@H]1O ZINC000230376183 371901106 /nfs/dbraw/zinc/90/11/06/371901106.db2.gz MMOMNQLATFJMAD-WDSKDSINSA-N 0 0 214.294 0.327 10 0 BCAERN C[C@@H]1CCN(c2nc(N)ns2)C[C@@H]1O ZINC000230376181 371901237 /nfs/dbraw/zinc/90/12/37/371901237.db2.gz MMOMNQLATFJMAD-RITPCOANSA-N 0 0 214.294 0.327 10 0 BCAERN O=C(CN1CCCS1(=O)=O)C1CCCC1 ZINC000132976057 371962182 /nfs/dbraw/zinc/96/21/82/371962182.db2.gz GZVZEUCBAIYZFT-UHFFFAOYSA-N 0 0 231.317 0.781 10 0 BCAERN COC1CC(C(=O)N2C[C@H](O)CC[C@H]2C)C1 ZINC000627793454 371983017 /nfs/dbraw/zinc/98/30/17/371983017.db2.gz DCSKSEXCDXFWMW-BZCXBAJXSA-N 0 0 227.304 0.783 10 0 BCAERN CN1C(=S)N=NC1[C@H]1COCCO1 ZINC000228196045 372002852 /nfs/dbraw/zinc/00/28/52/372002852.db2.gz HXQDCRJNVYYXAH-RXMQYKEDSA-N 0 0 201.251 0.192 10 0 BCAERN CN1C(=S)N=NC1C(C)(C)S(C)(=O)=O ZINC000228197466 372003220 /nfs/dbraw/zinc/00/32/20/372003220.db2.gz FARJQQGCYRVXKU-UHFFFAOYSA-N 0 0 235.334 0.384 10 0 BCAERN COC(=O)[C@H]1COCCN1c1nccs1 ZINC000163585625 372016058 /nfs/dbraw/zinc/01/60/58/372016058.db2.gz ZCSFCOTYOHWANM-SSDOTTSWSA-N 0 0 228.273 0.521 10 0 BCAERN OCC1N=NC(=S)N1[C@@H]1CCSC1 ZINC000231358574 372020412 /nfs/dbraw/zinc/02/04/12/372020412.db2.gz WGSIFQQNYAKOBL-RXMQYKEDSA-N 0 0 217.319 0.737 10 0 BCAERN COC[C@@]1(C2CC2)NC(=S)NC1=O ZINC000133307500 372020697 /nfs/dbraw/zinc/02/06/97/372020697.db2.gz LEDINWBXCNWQIC-QMMMGPOBSA-N 0 0 200.263 0.197 10 0 BCAERN C[C@H]1C[C@@]2(CS1)NC(=S)NC2=O ZINC000133325899 372024102 /nfs/dbraw/zinc/02/41/02/372024102.db2.gz PGDQYASXFGHCNP-FFWSUHOLSA-N 0 0 202.304 0.666 10 0 BCAERN NCc1nnc(NC[C@@H]2CCSC2)o1 ZINC000228635748 372060526 /nfs/dbraw/zinc/06/05/26/372060526.db2.gz KVNXCMCVGQUMGA-LURJTMIESA-N 0 0 214.294 0.693 10 0 BCAERN CC(C)(C)S(=O)(=O)N[C@@H]1CCC[C@H]1O ZINC000306497578 372025930 /nfs/dbraw/zinc/02/59/30/372025930.db2.gz BIWPCSAAUFNMJL-HTQZYQBOSA-N 0 0 221.322 0.618 10 0 BCAERN O=S1(=O)C[C@@H](O)[C@@H](SC2CCCC2)C1 ZINC000058443061 372028474 /nfs/dbraw/zinc/02/84/74/372028474.db2.gz ZWHSGMGWZMZLFC-BDAKNGLRSA-N 0 0 236.358 0.820 10 0 BCAERN COC(C)(C)C(=O)N1C[C@@H](O)C[C@@H]1C ZINC000306513513 372029304 /nfs/dbraw/zinc/02/93/04/372029304.db2.gz AOFRIJMGUNGLEC-YUMQZZPRSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@@H]1CC[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000306542430 372032536 /nfs/dbraw/zinc/03/25/36/372032536.db2.gz YVFYWOXTQCFORJ-GJMOJQLCSA-N 0 0 200.307 0.564 10 0 BCAERN C[C@H](N[C@H]1CCC(=O)N(C)C1)C(F)F ZINC000228514874 372038628 /nfs/dbraw/zinc/03/86/28/372038628.db2.gz SMCBIDGJOOVAJF-BQBZGAKWSA-N 0 0 206.236 0.850 10 0 BCAERN NC(=O)Cc1nc2c(s1)CCC[C@@H]2O ZINC000306571382 372038654 /nfs/dbraw/zinc/03/86/54/372038654.db2.gz FYJQBFAKLGWLDP-YFKPBYRVSA-N 0 0 212.274 0.541 10 0 BCAERN C[C@@H](N[C@@H]1CCC(=O)N(C)C1)C(F)F ZINC000228514857 372039016 /nfs/dbraw/zinc/03/90/16/372039016.db2.gz SMCBIDGJOOVAJF-RNFRBKRXSA-N 0 0 206.236 0.850 10 0 BCAERN C[C@H](C[C@H](C)O)N1C[C@@H](C)CS1(=O)=O ZINC000228522128 372041811 /nfs/dbraw/zinc/04/18/11/372041811.db2.gz COVCGUGHBNVAFE-HLTSFMKQSA-N 0 0 221.322 0.427 10 0 BCAERN Cc1cnc(Cl)nc1NCCNC(N)=O ZINC000133415323 372044605 /nfs/dbraw/zinc/04/46/05/372044605.db2.gz HWFVRKSZYZLGOT-UHFFFAOYSA-N 0 0 229.671 0.519 10 0 BCAERN O=C1CSC(N2CCC[C@@H](O)C2)=N1 ZINC000306724575 372061455 /nfs/dbraw/zinc/06/14/55/372061455.db2.gz IYLMDCYBCLZSAE-ZCFIWIBFSA-N 0 0 200.263 0.810 10 0 BCAERN CC(C)(C)S(=O)(=O)n1ccc(N)n1 ZINC000306629944 372047317 /nfs/dbraw/zinc/04/73/17/372047317.db2.gz DXAFTDRNNREOKY-UHFFFAOYSA-N 0 0 203.267 0.442 10 0 BCAERN CNC(=O)CNC1=N[C@@H](C)CCS1 ZINC000133490803 372061770 /nfs/dbraw/zinc/06/17/70/372061770.db2.gz MMDMQBFVQGWALU-LURJTMIESA-N 0 0 201.295 0.203 10 0 BCAERN O=C1CN[C@H](c2scnc2C2CC2)N1 ZINC000306653478 372051687 /nfs/dbraw/zinc/05/16/87/372051687.db2.gz GVMWPJINIRUVTA-VIFPVBQESA-N 0 0 209.274 0.739 10 0 BCAERN O=C1C[C@@H](O)CN1C[C@@H]1CCSC1 ZINC000228613104 372056811 /nfs/dbraw/zinc/05/68/11/372056811.db2.gz UHKAJLQAKOZDCR-JGVFFNPUSA-N 0 0 201.291 0.333 10 0 BCAERN CO[C@H]1COCC[C@H]1n1cncc1C=O ZINC000306712823 372058316 /nfs/dbraw/zinc/05/83/16/372058316.db2.gz UQXZOKOJDJJKPY-ZJUUUORDSA-N 0 0 210.233 0.672 10 0 BCAERN CC[C@@H]1C[C@]2(CCO1)NC(=S)NC2=O ZINC000133213841 372006409 /nfs/dbraw/zinc/00/64/09/372006409.db2.gz GALIMYYEBPOHIW-MUWHJKNJSA-N 0 0 214.290 0.730 10 0 BCAERN C[C@H](C(N)=S)C(=O)N1CCC(F)(F)C1 ZINC000306330343 372011037 /nfs/dbraw/zinc/01/10/37/372011037.db2.gz FASHNPXTNBTLQN-RXMQYKEDSA-N 0 0 222.260 0.776 10 0 BCAERN CCC(=O)CN1CCC[C@H]2C(=O)NC[C@@H]21 ZINC000232293103 372122644 /nfs/dbraw/zinc/12/26/44/372122644.db2.gz BGXALBXSBUHVHE-ZJUUUORDSA-N 0 0 210.277 0.176 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 ZINC000218455867 372117399 /nfs/dbraw/zinc/11/73/99/372117399.db2.gz DKEZORVOLXEKAT-RKDXNWHRSA-N 0 0 201.266 0.552 10 0 BCAERN O=C(Cc1cccnc1)[C@H]1COCCO1 ZINC000228644273 372062869 /nfs/dbraw/zinc/06/28/69/372062869.db2.gz ACZIOPBRTIQNGG-LLVKDONJSA-N 0 0 207.229 0.609 10 0 BCAERN C[C@@H](CNc1cc(N)ncn1)[S@](C)=O ZINC000228674796 372067414 /nfs/dbraw/zinc/06/74/14/372067414.db2.gz YJHMCKVMTRPASY-MDAAJZPYSA-N 0 0 214.294 0.238 10 0 BCAERN CC[C@H]([C@H](C)O)N1C[C@@H](C)CS1(=O)=O ZINC000306842935 372072347 /nfs/dbraw/zinc/07/23/47/372072347.db2.gz CCNSXMFCQFBYQO-HRDYMLBCSA-N 0 0 221.322 0.427 10 0 BCAERN Cc1c(N)nsc1N1C[C@H](O)[C@@H](C)C1 ZINC000306890069 372076237 /nfs/dbraw/zinc/07/62/37/372076237.db2.gz YGYMUNOJRWVDMD-FSPLSTOPSA-N 0 0 213.306 0.851 10 0 BCAERN COCC(=O)Nc1nnc(Cl)s1 ZINC000306943585 372080887 /nfs/dbraw/zinc/08/08/87/372080887.db2.gz ABTJMQFMCYJQSY-UHFFFAOYSA-N 0 0 207.642 0.776 10 0 BCAERN C[C@H]1CC(C(=O)[O-])([NH+](C)C)C[C@H](C)O1 ZINC000133613266 372082451 /nfs/dbraw/zinc/08/24/51/372082451.db2.gz OIDWOFFRTPKEHY-YUMQZZPRSA-N 0 0 201.266 0.959 10 0 BCAERN Brc1nnc(Br)nn1 ZINC000606301300 372090969 /nfs/dbraw/zinc/09/09/69/372090969.db2.gz BCJIQERMSGPPKW-UHFFFAOYSA-N 0 0 239.858 0.792 10 0 BCAERN O=[S@@](c1ccccc1)N1C[C@@H](O)CO1 ZINC000307183174 372094077 /nfs/dbraw/zinc/09/40/77/372094077.db2.gz XCXDWZYDWRLXAW-CLAHSXSESA-N 0 0 213.258 0.317 10 0 BCAERN Cc1nnc(Cl)n1C1CS(=O)(=O)C1 ZINC000307180398 372094644 /nfs/dbraw/zinc/09/46/44/372094644.db2.gz OIHHWVDKFQONNQ-UHFFFAOYSA-N 0 0 221.669 0.209 10 0 BCAERN Cc1cc(CN2CCCC(=O)C2)n(C)n1 ZINC000134143515 372168180 /nfs/dbraw/zinc/16/81/80/372168180.db2.gz KBDUXUPLMZVLCK-UHFFFAOYSA-N 0 0 207.277 0.893 10 0 BCAERN COCc1ccc(S(N)(=O)=O)c(C)c1 ZINC000133893283 372126364 /nfs/dbraw/zinc/12/63/64/372126364.db2.gz CQAOJBOACIKOGD-UHFFFAOYSA-N 0 0 215.274 0.789 10 0 BCAERN Cc1n[nH]cc1C(=O)N1CCCC(=O)C1 ZINC000133881318 372127062 /nfs/dbraw/zinc/12/70/62/372127062.db2.gz XSNNXCFKMXMTNY-UHFFFAOYSA-N 0 0 207.233 0.523 10 0 BCAERN O=C(C1CCOCC1)N1CCCC(=O)C1 ZINC000133909259 372128169 /nfs/dbraw/zinc/12/81/69/372128169.db2.gz AZIJHLDWSVGUQW-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN C[C@H](CCO)Nc1nc(N)ncc1Cl ZINC000134285053 372191239 /nfs/dbraw/zinc/19/12/39/372191239.db2.gz UJXWVEZVMIIIDP-RXMQYKEDSA-N 0 0 216.672 0.895 10 0 BCAERN NN[C@@H](c1cnccc1N)C(F)(F)Cl ZINC000229806932 372195522 /nfs/dbraw/zinc/19/55/22/372195522.db2.gz TVIDEUSWCGXPQP-LURJTMIESA-N 0 0 222.626 1.000 10 0 BCAERN Cc1ccnc(N)c1[C@@H](NN)C(F)F ZINC000229804243 372195838 /nfs/dbraw/zinc/19/58/38/372195838.db2.gz PNHJLZXEJLMKGY-ZCFIWIBFSA-N 0 0 202.208 0.742 10 0 BCAERN CC(C)CS(=O)(=O)CCC(=O)N[C@@H]1C[C@@H]1C ZINC000171050920 372275249 /nfs/dbraw/zinc/27/52/49/372275249.db2.gz ZTAXQDBKIICSNU-VHSXEESVSA-N 0 0 247.360 0.972 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)s1 ZINC000171048562 372275597 /nfs/dbraw/zinc/27/55/97/372275597.db2.gz JLQYPGSNPHXEAQ-RITPCOANSA-N 0 0 224.285 0.985 10 0 BCAERN COCCN1C[C@H](C(=O)N[C@H]2C[C@H]2C)CC1=O ZINC000171054372 372281816 /nfs/dbraw/zinc/28/18/16/372281816.db2.gz MTBZNSDACIRUFE-BBBLOLIVSA-N 0 0 240.303 0.006 10 0 BCAERN C[C@H](O)CCNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C ZINC000631371891 372320704 /nfs/dbraw/zinc/32/07/04/372320704.db2.gz HXJQDWFRZDKTHU-AXTSPUMRSA-N 0 0 215.293 0.687 10 0 BCAERN C[C@@H]1C(=O)N[C@@H](C)C(=O)N1Cc1ccccc1 ZINC000038218923 372478118 /nfs/dbraw/zinc/47/81/18/372478118.db2.gz DZTKNEGTYYCOAH-VHSXEESVSA-N 0 0 232.283 0.922 10 0 BCAERN CCc1cc(NC(=O)[C@H]2C[C@H]2C(=O)OC)n[nH]1 ZINC000171191847 372443227 /nfs/dbraw/zinc/44/32/27/372443227.db2.gz LVFSOEOPPMMDAU-JGVFFNPUSA-N 0 0 237.259 0.720 10 0 BCAERN COC[C@H](C)C(=O)NC1=NCCS1 ZINC000171425120 372580253 /nfs/dbraw/zinc/58/02/53/372580253.db2.gz ZNFCWIATUYNOMZ-LURJTMIESA-N 0 0 202.279 0.488 10 0 BCAERN COCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000171360174 372545641 /nfs/dbraw/zinc/54/56/41/372545641.db2.gz CKYMWXUMDDSSHO-SECBINFHSA-N 0 0 228.292 0.102 10 0 BCAERN O=C(c1ccon1)N1CCC2(CC1)OCCO2 ZINC000067290584 372744461 /nfs/dbraw/zinc/74/44/61/372744461.db2.gz NDROUIYOYFVXPB-UHFFFAOYSA-N 0 0 238.243 0.654 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)c1cnccn1 ZINC000095077760 181962359 /nfs/dbraw/zinc/96/23/59/181962359.db2.gz UBFLAGGLLFSJTC-VIFPVBQESA-N 0 0 221.260 0.116 10 0 BCAERN O=C(COc1cccc(F)c1)Nc1ncc[nH]1 ZINC000070155520 182001645 /nfs/dbraw/zinc/00/16/45/182001645.db2.gz TTZLNCRBEIYYPH-UHFFFAOYSA-N 0 0 235.218 0.988 10 0 BCAERN CCNC(=O)c1nc(Cl)c(N)nc1N ZINC000039206656 372902882 /nfs/dbraw/zinc/90/28/82/372902882.db2.gz FPLIWXBQBNLRRH-UHFFFAOYSA-N 0 0 215.644 0.044 10 0 BCAERN CCOC(=O)Cc1nc(CN2CCCC2)n[nH]1 ZINC000039281192 372930064 /nfs/dbraw/zinc/93/00/64/372930064.db2.gz OAOGKOHBHZHZQZ-UHFFFAOYSA-N 0 0 238.291 0.506 10 0 BCAERN O=C(Cc1cc[nH]n1)N[C@@H]1CCCC[C@@H]1O ZINC000085939391 182034192 /nfs/dbraw/zinc/03/41/92/182034192.db2.gz QSHFWJXNRXYPLQ-ZJUUUORDSA-N 0 0 223.276 0.372 10 0 BCAERN O=C(Cc1ccc[nH]1)NC[C@@H]1CCCO1 ZINC000074701062 182040085 /nfs/dbraw/zinc/04/00/85/182040085.db2.gz DPYUBJZTPROWGE-JTQLQIEISA-N 0 0 208.261 0.852 10 0 BCAERN CC(C)NS(=O)(=O)N1CC[C@@H](O)C[C@H]1C ZINC000632623734 373038617 /nfs/dbraw/zinc/03/86/17/373038617.db2.gz WUYWGFOQTUVELK-RKDXNWHRSA-N 0 0 236.337 0.074 10 0 BCAERN O=C(Cc1ccoc1)N[C@H]1CCc2ncnn2C1 ZINC000124277897 182056668 /nfs/dbraw/zinc/05/66/68/182056668.db2.gz ADYFJOACWRUGQG-JTQLQIEISA-N 0 0 246.270 0.545 10 0 BCAERN O=C(Cn1ccnc1CO)N1CCCCCC1 ZINC000051003726 182070433 /nfs/dbraw/zinc/07/04/33/182070433.db2.gz FQOJAONDFABHLK-UHFFFAOYSA-N 0 0 237.303 0.778 10 0 BCAERN O=C(Cn1ccc(=O)[nH]c1=O)c1ccco1 ZINC000001659739 182066549 /nfs/dbraw/zinc/06/65/49/182066549.db2.gz BRYALPNGGNIOOH-UHFFFAOYSA-N 0 0 220.184 0.013 10 0 BCAERN O=C(Cn1cccn1)N[C@@H]1CCCCC[C@H]1O ZINC000135886804 182070167 /nfs/dbraw/zinc/07/01/67/182070167.db2.gz HZCOSKOOUQEMKH-GHMZBOCLSA-N 0 0 237.303 0.693 10 0 BCAERN O=C(Cn1cncn1)c1ccccc1O ZINC000096900831 182072197 /nfs/dbraw/zinc/07/21/97/182072197.db2.gz YVSQRWBRGKRJAP-UHFFFAOYSA-N 0 0 203.201 0.867 10 0 BCAERN CCCS(=O)(=O)N1CC[C@H](CO)C[C@H]1C ZINC000632790717 373142715 /nfs/dbraw/zinc/14/27/15/373142715.db2.gz HFZMSNZIGARLTC-ZJUUUORDSA-N 0 0 235.349 0.819 10 0 BCAERN O=C(N=c1[nH]c2ccccc2[nH]1)c1c[nH]c(=O)[nH]1 ZINC000070154126 182084407 /nfs/dbraw/zinc/08/44/07/182084407.db2.gz MFZBPOYNFOWNBF-UHFFFAOYSA-N 0 0 243.226 0.254 10 0 BCAERN O=C(N1CCSCC1)N1CCC[C@@H](CO)C1 ZINC000336485045 182082574 /nfs/dbraw/zinc/08/25/74/182082574.db2.gz GBYLFVUSHOSVQE-SNVBAGLBSA-N 0 0 244.360 0.860 10 0 BCAERN C[C@H]1CN(S(=O)(=O)C2CC2)CCS1 ZINC000173117381 373203816 /nfs/dbraw/zinc/20/38/16/373203816.db2.gz UVSGRBFHNLLTFF-ZETCQYMHSA-N 0 0 221.347 0.916 10 0 BCAERN CC1CCC(NC(N)=O)(C(N)=S)CC1 ZINC000040361620 373207380 /nfs/dbraw/zinc/20/73/80/373207380.db2.gz YMFBCFGFXBNHNG-UHFFFAOYSA-N 0 0 215.322 0.890 10 0 BCAERN O=C(NC1CC1)N[C@H]1CCc2ncnn2C1 ZINC000112739042 182097209 /nfs/dbraw/zinc/09/72/09/182097209.db2.gz PMWIFRDOIWRZLV-QMMMGPOBSA-N 0 0 221.264 0.055 10 0 BCAERN COC(=O)Cn1cc(Br)c(N)n1 ZINC000040515964 373418390 /nfs/dbraw/zinc/41/83/90/373418390.db2.gz BTKHTFJSYGVTDQ-UHFFFAOYSA-N 0 0 234.053 0.401 10 0 BCAERN CC(=O)NC1CN(C(=O)CCC(C)C)C1 ZINC000190487892 259565405 /nfs/dbraw/zinc/56/54/05/259565405.db2.gz JKAXWWVIOGZOGJ-UHFFFAOYSA-N 0 0 212.293 0.770 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000633292424 373454231 /nfs/dbraw/zinc/45/42/31/373454231.db2.gz DZZCJRZEVVYLAP-INTQDDNPSA-N 0 0 242.319 0.273 10 0 BCAERN Cc1nnccc1C(=O)N1C[C@H](O)C[C@H](C)C1 ZINC000633364927 373498401 /nfs/dbraw/zinc/49/84/01/373498401.db2.gz JVRZWRXKFMHPKK-WCBMZHEXSA-N 0 0 235.287 0.628 10 0 BCAERN Cc1nnccc1C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000633364925 373498602 /nfs/dbraw/zinc/49/86/02/373498602.db2.gz JVRZWRXKFMHPKK-PSASIEDQSA-N 0 0 235.287 0.628 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)C2CSC2)C1 ZINC000633364570 373498907 /nfs/dbraw/zinc/49/89/07/373498907.db2.gz DDULGXWUBFGSBQ-VXNVDRBHSA-N 0 0 215.318 0.579 10 0 BCAERN Nc1cc(=O)[nH]c(S[C@H]2CCOC2)n1 ZINC000069623246 373546192 /nfs/dbraw/zinc/54/61/92/373546192.db2.gz OJKCARWXADEEIY-YFKPBYRVSA-N 0 0 213.262 0.233 10 0 BCAERN Cn1nnnc1Sc1cccc(F)n1 ZINC000040712365 373631763 /nfs/dbraw/zinc/63/17/63/373631763.db2.gz VZAWNHFSQWMTPP-UHFFFAOYSA-N 0 0 211.225 0.895 10 0 BCAERN CC(C)([C@H](O)c1cc[nH]c1)S(C)(=O)=O ZINC000069715681 373638544 /nfs/dbraw/zinc/63/85/44/373638544.db2.gz KYRDPNFNYFNDCI-MRVPVSSYSA-N 0 0 217.290 0.871 10 0 BCAERN CCNC(=O)[C@H](C)n1cc(Cl)c(N)n1 ZINC000069759663 373713569 /nfs/dbraw/zinc/71/35/69/373713569.db2.gz OUBJVTRUWCUJQS-YFKPBYRVSA-N 0 0 216.672 0.816 10 0 BCAERN C[C@@H](CN1C(=O)C[C@H](C)C1=O)C(N)=S ZINC000040740059 373671716 /nfs/dbraw/zinc/67/17/16/373671716.db2.gz FBKMOQYMXFYSFE-WDSKDSINSA-N 0 0 214.290 0.304 10 0 BCAERN CO[C@@H](C)C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633869421 373827128 /nfs/dbraw/zinc/82/71/28/373827128.db2.gz UDECTTBZSDHQGC-HRDYMLBCSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@H]1C[C@@H](C(=O)N2CC[C@@H](O)C[C@H]2C)CO1 ZINC000633870504 373828305 /nfs/dbraw/zinc/82/83/05/373828305.db2.gz DPHDILJETLEYPT-LMLFDSFASA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CC[C@@H](O)C[C@H]2C)CO1 ZINC000633870503 373828528 /nfs/dbraw/zinc/82/85/28/373828528.db2.gz DPHDILJETLEYPT-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC[C@@H](O)C(F)F)O1 ZINC000634001811 373886617 /nfs/dbraw/zinc/88/66/17/373886617.db2.gz MGJSXMIXQMTMSS-BWZBUEFSSA-N 0 0 237.246 0.686 10 0 BCAERN O=C(NCCO)c1cc(=O)c2ccccc2[nH]1 ZINC000035186785 182191558 /nfs/dbraw/zinc/19/15/58/182191558.db2.gz OYWLZEHMPLGBHI-UHFFFAOYSA-N 0 0 232.239 0.250 10 0 BCAERN O=C(NCCOCCO)c1ccc(O)cc1 ZINC000001616662 182197183 /nfs/dbraw/zinc/19/71/83/182197183.db2.gz YMSBWVMBASYLOC-UHFFFAOYSA-N 0 0 225.244 0.131 10 0 BCAERN O=C(NCC[C@@H]1CCCCO1)[C@@H]1COCCN1 ZINC000224074423 182198822 /nfs/dbraw/zinc/19/88/22/182198822.db2.gz KBAAZVVFSKHEPI-QWRGUYRKSA-N 0 0 242.319 0.050 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@@H]1CSCN1 ZINC000038096862 182199788 /nfs/dbraw/zinc/19/97/88/182199788.db2.gz JCWQTIBALQBHDI-IUCAKERBSA-N 0 0 230.333 0.334 10 0 BCAERN CC[C@H]1C[C@@](C(=O)[O-])([NH+](C)C)CCO1 ZINC000069897078 373971903 /nfs/dbraw/zinc/97/19/03/373971903.db2.gz JOKSUYQVAHXGAP-WPRPVWTQSA-N 0 0 201.266 0.960 10 0 BCAERN CC(C)[C@@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898936 373972496 /nfs/dbraw/zinc/97/24/96/373972496.db2.gz WSEFBXPMEJGKQM-YUMQZZPRSA-N 0 0 207.295 0.479 10 0 BCAERN CCC[C@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898950 373973771 /nfs/dbraw/zinc/97/37/71/373973771.db2.gz IVGUHKQPPYEPAD-YUMQZZPRSA-N 0 0 207.295 0.623 10 0 BCAERN COC(=O)[C@]1(O)CCO[C@@H](C(C)C)C1 ZINC000069898264 373973967 /nfs/dbraw/zinc/97/39/67/373973967.db2.gz XPQQQYMMVJJZJL-SCZZXKLOSA-N 0 0 202.250 0.726 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCNC1=O ZINC000041040176 374098992 /nfs/dbraw/zinc/09/89/92/374098992.db2.gz IULUVRAWMHRRON-UHFFFAOYSA-N 0 0 209.180 0.386 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1c[nH]cn1 ZINC000069948963 374100777 /nfs/dbraw/zinc/10/07/77/374100777.db2.gz GNTBZIUAWYFZNU-WDSKDSINSA-N 0 0 201.251 0.096 10 0 BCAERN COC(=O)Cc1c(C)nc2cc(C)on2c1=O ZINC000041077914 374108442 /nfs/dbraw/zinc/10/84/42/374108442.db2.gz KBRGTPXLLKPEMB-UHFFFAOYSA-N 0 0 236.227 0.620 10 0 BCAERN NC(=S)CNC(=O)[C@@H]1CCCS1 ZINC000069982586 374108498 /nfs/dbraw/zinc/10/84/98/374108498.db2.gz ZJSSIKZAFWKCSA-YFKPBYRVSA-N 0 0 204.320 0.284 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)C1=COCCO1 ZINC000084226369 182242398 /nfs/dbraw/zinc/24/23/98/182242398.db2.gz STFOQZTZLNBFOE-RKDXNWHRSA-N 0 0 227.260 0.152 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccc[nH]1 ZINC000084228001 182243301 /nfs/dbraw/zinc/24/33/01/182243301.db2.gz LMZDENNWCADOCB-PSASIEDQSA-N 0 0 208.261 0.906 10 0 BCAERN NC(=O)C1CN(C(=O)c2cccs2)C1 ZINC000070810101 374192312 /nfs/dbraw/zinc/19/23/12/374192312.db2.gz LQZJBQWWDHHKJF-UHFFFAOYSA-N 0 0 210.258 0.305 10 0 BCAERN O=C(NCc1cccc(O)c1)c1c[nH]c(=O)[nH]1 ZINC000038032024 182254745 /nfs/dbraw/zinc/25/47/45/182254745.db2.gz GACILTNEQUOBKY-UHFFFAOYSA-N 0 0 233.227 0.339 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@@H]1CCCOC1 ZINC000070883000 374224289 /nfs/dbraw/zinc/22/42/89/374224289.db2.gz NXLDGCILEKLZFK-LURJTMIESA-N 0 0 214.294 0.949 10 0 BCAERN C[C@H](c1nccs1)N1C[C@H](O)CC1=O ZINC000070735197 374186386 /nfs/dbraw/zinc/18/63/86/374186386.db2.gz UPPNFHXFLSEWAU-RNFRBKRXSA-N 0 0 212.274 0.797 10 0 BCAERN O=C(NCc1cccnc1)c1cc[n+]([O-])cc1 ZINC000046085495 182260707 /nfs/dbraw/zinc/26/07/07/182260707.db2.gz JAFMMMBYHHNRLQ-UHFFFAOYSA-N 0 0 229.239 0.645 10 0 BCAERN O=S1(=O)CC[C@@H](C[C@H](O)C2CC2)C1 ZINC000071007662 374240498 /nfs/dbraw/zinc/24/04/98/374240498.db2.gz JRRWLEIHBBFYHR-CBAPKCEASA-N 0 0 204.291 0.582 10 0 BCAERN O=C(C[C@H]1CCS(=O)(=O)C1)C1CC1 ZINC000071002873 374240509 /nfs/dbraw/zinc/24/05/09/374240509.db2.gz QDFXIZDFKXRGEP-SSDOTTSWSA-N 0 0 202.275 0.790 10 0 BCAERN OC[C@@H](O)CSCCO[C@@H]1CCCCO1 ZINC000193422283 205985435 /nfs/dbraw/zinc/98/54/35/205985435.db2.gz XEPAPIIVSDXJGM-NXEZZACHSA-N 0 0 236.333 0.616 10 0 BCAERN CC(C)(C)C[C@H](O)CNC(=O)[C@H]1CNC(=O)C1 ZINC000172308821 206005288 /nfs/dbraw/zinc/00/52/88/206005288.db2.gz JPYMQMYQKLSHGD-BDAKNGLRSA-N 0 0 242.319 0.036 10 0 BCAERN O=C(NCc1nc[nH]n1)c1cccn1C1CC1 ZINC000037921205 182272532 /nfs/dbraw/zinc/27/25/32/182272532.db2.gz JUHWUKLNDJGJDW-UHFFFAOYSA-N 0 0 231.259 0.871 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cncc(O)c1 ZINC000104424055 182298007 /nfs/dbraw/zinc/29/80/07/182298007.db2.gz MEZZNGKLWLDVJW-NXEZZACHSA-N 0 0 236.271 0.821 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1ccccn1 ZINC000177532444 182302021 /nfs/dbraw/zinc/30/20/21/182302021.db2.gz AXRPRCFVQPEAAQ-SECBINFHSA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@H]1CC[C@H](O)CC1)c1cnccn1 ZINC000100279826 182309623 /nfs/dbraw/zinc/30/96/23/182309623.db2.gz SJLRUDKJZYBFFX-DTORHVGOSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]1O)c1cncs1 ZINC000269534234 182300480 /nfs/dbraw/zinc/30/04/80/182300480.db2.gz OAADZFGHORVUNY-RNFRBKRXSA-N 0 0 212.274 0.786 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)C1CCCCC1 ZINC000085468575 182316101 /nfs/dbraw/zinc/31/61/01/182316101.db2.gz ZJDYEBABXLDZGK-GRYCIOLGSA-N 0 0 241.331 0.815 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000082275651 182314333 /nfs/dbraw/zinc/31/43/33/182314333.db2.gz KULXVTIVSKFWKG-MRVPVSSYSA-N 0 0 206.249 0.119 10 0 BCAERN O=C(N[C@@H]1C[NH+]2CCC1CC2)[C@@H]1CCCC[NH2+]1 ZINC000019410423 182314660 /nfs/dbraw/zinc/31/46/60/182314660.db2.gz SROWFBLGXKDKNL-NWDGAFQWSA-N 0 0 237.347 0.339 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccccn1 ZINC000082278777 182315206 /nfs/dbraw/zinc/31/52/06/182315206.db2.gz RYSRBPKABZBMAN-SECBINFHSA-N 0 0 243.270 0.418 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1ccon1 ZINC000225657961 182327944 /nfs/dbraw/zinc/32/79/44/182327944.db2.gz PFVUCYRJXNWFEE-BDAKNGLRSA-N 0 0 224.260 0.956 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1cnc[nH]1 ZINC000230184521 182328702 /nfs/dbraw/zinc/32/87/02/182328702.db2.gz KRRCHUHQWBRJEQ-BDAKNGLRSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(Nc1cc[n+]([O-])cc1)C(F)(F)F ZINC000077319866 182351590 /nfs/dbraw/zinc/35/15/90/182351590.db2.gz XAIADSULVMSNPV-UHFFFAOYSA-N 0 0 206.123 0.821 10 0 in-vitro BCAERN C[C@@H]1OCCC[C@H]1C(=O)N(C)CC(=O)N(C)C ZINC000191242474 259572756 /nfs/dbraw/zinc/57/27/56/259572756.db2.gz RZNPHAUREHZPCX-VHSXEESVSA-N 0 0 242.319 0.348 10 0 BCAERN O=C(Nc1ccccc1F)c1c[nH]c(=O)[nH]c1=O ZINC000003306008 182379616 /nfs/dbraw/zinc/37/96/16/182379616.db2.gz OYLSZZXANQQALN-UHFFFAOYSA-N 0 0 249.201 0.455 10 0 BCAERN O=C(Nc1cccn2cnnc12)[C@@H]1CCCO1 ZINC000065228101 182383034 /nfs/dbraw/zinc/38/30/34/182383034.db2.gz PROWKIIQQXYHCG-VIFPVBQESA-N 0 0 232.243 0.847 10 0 BCAERN O=C([O-])C1([C@H]2CCCOC2)CC[NH2+]CC1 ZINC000082966245 182424840 /nfs/dbraw/zinc/42/48/40/182424840.db2.gz HFFWYPFKVYPEAQ-VIFPVBQESA-N 0 0 213.277 0.867 10 0 BCAERN O=C([O-])[C@H]1CC(=O)N(CCC[NH+]2CCCC2)C1 ZINC000049474324 182531380 /nfs/dbraw/zinc/53/13/80/182531380.db2.gz QNMMBACXIZOWCL-JTQLQIEISA-N 0 0 240.303 0.405 10 0 BCAERN O=C([O-])c1cc(CN2CCC[NH2+]CC2)on1 ZINC000042417107 182553762 /nfs/dbraw/zinc/55/37/62/182553762.db2.gz VUYNNYFTAZJREE-UHFFFAOYSA-N 0 0 225.248 0.168 10 0 BCAERN O=C([C@H]1CC=CCC1)N1CCO[C@H](CO)C1 ZINC000088093212 182634563 /nfs/dbraw/zinc/63/45/63/182634563.db2.gz IMYYUIMVHVYNBF-QWRGUYRKSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(c1ccc(CO)cc1)N1CCC(O)CC1 ZINC000035611800 182657638 /nfs/dbraw/zinc/65/76/38/182657638.db2.gz MSRGECLTBXOHSB-UHFFFAOYSA-N 0 0 235.283 0.776 10 0 BCAERN O=C(c1cccc(Cl)c1)N(CCO)CCO ZINC000040418072 182671579 /nfs/dbraw/zinc/67/15/79/182671579.db2.gz PMIOSJXQOCZWEO-UHFFFAOYSA-N 0 0 243.690 0.767 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cn(C)nc1C ZINC000044357794 170253515 /nfs/dbraw/zinc/25/35/15/170253515.db2.gz DXBCJLNLNPANGU-VIFPVBQESA-N 0 0 211.265 0.161 10 0 BCAERN O=C1C[C@H](Nc2ccccc2F)C(=O)N1 ZINC000036853437 182785068 /nfs/dbraw/zinc/78/50/68/182785068.db2.gz GKEJWNYUKFBVBR-QMMMGPOBSA-N 0 0 208.192 0.653 10 0 BCAERN CCOC(=O)[C@H](N)Cc1nc(C)cs1 ZINC000044356376 170275793 /nfs/dbraw/zinc/27/57/93/170275793.db2.gz URQBZAZAKLFBTR-SSDOTTSWSA-N 0 0 214.290 0.884 10 0 BCAERN O=C1Nc2cc(N3CCC[C@@H]3CO)ccc2[C@H]1O ZINC000042433132 182823388 /nfs/dbraw/zinc/82/33/88/182823388.db2.gz FTDBRQSCZHSTJA-BXKDBHETSA-N 0 0 248.282 0.633 10 0 BCAERN O=C1NCCN[C@H]1c1cc(F)ccc1F ZINC000051925057 182804666 /nfs/dbraw/zinc/80/46/66/182804666.db2.gz KDQJCHWWRKLSQE-VIFPVBQESA-N 0 0 212.199 0.725 10 0 BCAERN O=C1NCCN[C@@H]1Cc1cc(F)cc(F)c1 ZINC000095751039 182804863 /nfs/dbraw/zinc/80/48/63/182804863.db2.gz DJBMJZPBXLYNQY-SNVBAGLBSA-N 0 0 226.226 0.595 10 0 BCAERN O=C1NCCN[C@H]1c1ccc(F)c(F)c1 ZINC000051924828 182805213 /nfs/dbraw/zinc/80/52/13/182805213.db2.gz NUPNSNZTZSVENI-VIFPVBQESA-N 0 0 212.199 0.725 10 0 BCAERN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1Cc1cn[nH]c1 ZINC000037999635 182841850 /nfs/dbraw/zinc/84/18/50/182841850.db2.gz FSSKDROKTITAJL-VLEAKVRGSA-N 0 0 243.266 0.717 10 0 BCAERN O=C1O[C@@H](CO)CN1c1cccc(O)c1 ZINC000003630567 182835249 /nfs/dbraw/zinc/83/52/49/182835249.db2.gz AVUYUWXNGHVSBO-SECBINFHSA-N 0 0 209.201 0.710 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCCOCC1 ZINC000335264415 182883758 /nfs/dbraw/zinc/88/37/58/182883758.db2.gz XNXJFKLEUPAIJQ-UHFFFAOYSA-N 0 0 247.238 0.601 10 0 BCAERN O=S(=O)(CCCO)N1CCc2ccccc21 ZINC000019780384 182889050 /nfs/dbraw/zinc/88/90/50/182889050.db2.gz WKSWUPAJOHCAIS-UHFFFAOYSA-N 0 0 241.312 0.761 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1CCCCO1)C(C)C ZINC000178716113 134310350 /nfs/dbraw/zinc/31/03/50/134310350.db2.gz DQNLHTVFQOLVHC-VHSXEESVSA-N 0 0 242.319 0.442 10 0 BCAERN O=S1(=O)CCN[C@@H](Cc2ccccc2)C1 ZINC000071532428 182909594 /nfs/dbraw/zinc/90/95/94/182909594.db2.gz DZDNESUYHIHLIK-NSHDSACASA-N 0 0 225.313 0.616 10 0 BCAERN O=S1(=O)CC[C@H](Nc2cccnc2)C1 ZINC000022168399 182913785 /nfs/dbraw/zinc/91/37/85/182913785.db2.gz ZFQZDRRGNLYTEW-VIFPVBQESA-N 0 0 212.274 0.681 10 0 BCAERN O=[N+]([O-])C=C1NCCN1C[C@@H]1CCOC1 ZINC000103290512 182919285 /nfs/dbraw/zinc/91/92/85/182919285.db2.gz USBJYLHYTKDMRS-CYXIBPNKSA-N 0 0 213.237 0.004 10 0 BCAERN O=c1[nH]ccc2nc(N3CCCC3)ncc21 ZINC000020857575 182977640 /nfs/dbraw/zinc/97/76/40/182977640.db2.gz VFDQBLHNJCPCCJ-UHFFFAOYSA-N 0 0 216.244 0.918 10 0 BCAERN O=c1nc(C(F)(F)F)c2c([nH]1)CC[C@@H](O)C2 ZINC000043464241 183009145 /nfs/dbraw/zinc/00/91/45/183009145.db2.gz GOOYROAUCZITAY-SCSAIBSYSA-N 0 0 234.177 0.638 10 0 BCAERN O=c1sccn1Cc1nnc(C2CC2)[nH]1 ZINC000329179811 183013998 /nfs/dbraw/zinc/01/39/98/183013998.db2.gz DEEILUGPKVTDNY-UHFFFAOYSA-N 0 0 222.273 0.954 10 0 BCAERN OCC1CN(Cc2ccnc(Cl)n2)C1 ZINC000095078760 183040596 /nfs/dbraw/zinc/04/05/96/183040596.db2.gz OTSAQNJEOHQRFJ-UHFFFAOYSA-N 0 0 213.668 0.554 10 0 BCAERN OCC1CN(c2nc3cccnc3[nH]2)C1 ZINC000095078740 183040942 /nfs/dbraw/zinc/04/09/42/183040942.db2.gz GSCMEFYMRYOGRI-UHFFFAOYSA-N 0 0 204.233 0.386 10 0 BCAERN OCC1CN(Cc2nccnc2Cl)C1 ZINC000095078762 183041611 /nfs/dbraw/zinc/04/16/11/183041611.db2.gz QSIQBIXZNOFBNX-UHFFFAOYSA-N 0 0 213.668 0.554 10 0 BCAERN O=c1cc[nH]c2c(COCCO)[nH]nc21 ZINC000089219629 183086103 /nfs/dbraw/zinc/08/61/03/183086103.db2.gz YQXHOBGKWJRGNZ-UHFFFAOYSA-N 0 0 209.205 0.172 10 0 BCAERN OCCOc1ccc(CNn2cnnc2)cc1 ZINC000026482002 183088002 /nfs/dbraw/zinc/08/80/02/183088002.db2.gz AXPQWQDXFDWUHA-UHFFFAOYSA-N 0 0 234.259 0.393 10 0 BCAERN OC[C@@H](O)Cn1ccnc1-c1cccs1 ZINC000082736660 183112207 /nfs/dbraw/zinc/11/22/07/183112207.db2.gz KIGMLWDYMPJSDQ-QMMMGPOBSA-N 0 0 224.285 0.965 10 0 BCAERN OC[C@@H](O)[C@@H](O)Cc1c[nH]c2ccccc12 ZINC000014517349 183112921 /nfs/dbraw/zinc/11/29/21/183112921.db2.gz HGOGRPFWQNMKHP-NWDGAFQWSA-N 0 0 221.256 0.425 10 0 BCAERN CCCC[C@H](NC(=O)[C@@H](C)C[NH2+]CC)C(=O)[O-] ZINC000061266708 169010524 /nfs/dbraw/zinc/01/05/24/169010524.db2.gz KXGMKRQVAOXBKZ-UWVGGRQHSA-N 0 0 244.335 0.992 10 0 BCAERN OCCn1nnnc1NCc1cccs1 ZINC000041689062 183102849 /nfs/dbraw/zinc/10/28/49/183102849.db2.gz FOUOOXVLDVVEOE-UHFFFAOYSA-N 0 0 225.277 0.339 10 0 BCAERN OC[C@H](O)CSCCOC1CCC1 ZINC000336653109 183143793 /nfs/dbraw/zinc/14/37/93/183143793.db2.gz LTUCRRLEAPVRFB-QMMMGPOBSA-N 0 0 206.307 0.642 10 0 BCAERN OC[C@@]1(F)CCN(c2cncc3nncn32)C1 ZINC000328711231 183134388 /nfs/dbraw/zinc/13/43/88/183134388.db2.gz BCIUHKQORUZQDU-SNVBAGLBSA-N 0 0 237.238 0.035 10 0 BCAERN OC[C@H](O)CNc1ccc2c(c1)CCC2 ZINC000077549018 183144249 /nfs/dbraw/zinc/14/42/49/183144249.db2.gz CLLBYWIYKVQBMC-GFCCVEGCSA-N 0 0 207.273 0.940 10 0 BCAERN OC[C@H](O)CNc1cc(F)c(F)c(F)c1 ZINC000077585450 183143622 /nfs/dbraw/zinc/14/36/22/183143622.db2.gz UQCWEEUWMWKATE-ZCFIWIBFSA-N 0 0 221.178 0.869 10 0 BCAERN CCCC[P@@](=O)([O-])C[C@](C)(O)C[NH3+] ZINC000013890341 169015920 /nfs/dbraw/zinc/01/59/20/169015920.db2.gz ZLMXUPUEJBWVFB-MRVPVSSYSA-N 0 0 209.226 0.767 10 0 BCAERN CCCCn1c2[nH]cnc2c(=O)[nH]c1=O ZINC000001536772 169031983 /nfs/dbraw/zinc/03/19/83/169031983.db2.gz RDIDOICNEQWODO-UHFFFAOYSA-N 0 0 208.221 0.213 10 0 BCAERN OC[C@H]1CN(Cc2ccc3c(c2)CCO3)CCO1 ZINC000267617526 183155466 /nfs/dbraw/zinc/15/54/66/183155466.db2.gz MCUDZUQWNLNVFU-CYBMUJFWSA-N 0 0 249.310 0.815 10 0 BCAERN OC[C@H]1CN(c2nc3ccccc3[nH]2)CCO1 ZINC000168525753 183155545 /nfs/dbraw/zinc/15/55/45/183155545.db2.gz MEDAMTBSANOJHJ-SECBINFHSA-N 0 0 233.271 0.760 10 0 BCAERN OC[C@H](O)[C@@H](O)Cc1c[nH]c2ccccc12 ZINC000014517352 183145311 /nfs/dbraw/zinc/14/53/11/183145311.db2.gz HGOGRPFWQNMKHP-RYUDHWBXSA-N 0 0 221.256 0.425 10 0 BCAERN CCCN(C)C(=O)Cn1nc(C)c(N)c1C ZINC000035321213 169053944 /nfs/dbraw/zinc/05/39/44/169053944.db2.gz ZRBLYSAVYQREAA-UHFFFAOYSA-N 0 0 224.308 0.951 10 0 BCAERN O[C@@H]1CCC[C@H](NCc2csnn2)C1 ZINC000037166257 183196452 /nfs/dbraw/zinc/19/64/52/183196452.db2.gz SUEBCTNWXXVDTC-IONNQARKSA-N 0 0 213.306 0.931 10 0 BCAERN O[C@H]1c2ccccc2C2=C1[C@@H](O)[C@@H](O)C=C2 ZINC000039097769 183186350 /nfs/dbraw/zinc/18/63/50/183186350.db2.gz NUXAGCXKRZANAB-DRZSPHRISA-N 0 0 216.236 0.779 10 0 BCAERN O[C@@H]1CN(Cc2nc(C3CC3)cs2)C[C@H]1O ZINC000328601815 183207144 /nfs/dbraw/zinc/20/71/44/183207144.db2.gz GDTUMRGOOIOBEU-NXEZZACHSA-N 0 0 240.328 0.558 10 0 BCAERN O[C@@H]1CCC[C@@H]1n1cnc2cncnc21 ZINC000001667414 183195616 /nfs/dbraw/zinc/19/56/16/183195616.db2.gz ALNZAMNUNABSQB-DTWKUNHWSA-N 0 0 204.233 0.912 10 0 BCAERN CCCN(CC(=O)OC)C[C@@H](C)C(=O)OC ZINC000050066167 169100560 /nfs/dbraw/zinc/10/05/60/169100560.db2.gz WEDDRJOJAKTAFX-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN CCCN(CC(=O)OC)[C@H]1CCOC1=O ZINC000050065638 169101556 /nfs/dbraw/zinc/10/15/56/169101556.db2.gz AEEMFJPXPPMLLX-QMMMGPOBSA-N 0 0 215.249 0.187 10 0 BCAERN O[C@@H]1COC[C@@H](OCc2ccccc2)[C@@H]1O ZINC000001319653 183208774 /nfs/dbraw/zinc/20/87/74/183208774.db2.gz RANXZJAPWYSNOD-IJLUTSLNSA-N 0 0 224.256 0.324 10 0 BCAERN CCS(=O)(=O)Cc1ccc(C(N)=O)cc1N ZINC000035320252 170611965 /nfs/dbraw/zinc/61/19/65/170611965.db2.gz IALCODIMZNSMPP-UHFFFAOYSA-N 0 0 242.300 0.302 10 0 BCAERN O[C@H]1CCN(c2nc3cccnc3[nH]2)C1 ZINC000095077789 183241423 /nfs/dbraw/zinc/24/14/23/183241423.db2.gz HZSYUOMAVMHTFA-ZETCQYMHSA-N 0 0 204.233 0.529 10 0 BCAERN CCCN1C(=O)C[C@H](Nc2cn[nH]c2)C1=O ZINC000102667256 169184607 /nfs/dbraw/zinc/18/46/07/169184607.db2.gz MPXIOVUXOSLFOV-QMMMGPOBSA-N 0 0 222.248 0.359 10 0 BCAERN [O-][n+]1cc(Br)cc2nc[nH]c21 ZINC000100220928 183319056 /nfs/dbraw/zinc/31/90/56/183319056.db2.gz FEEKSBMGWVSNPW-UHFFFAOYSA-N 0 0 214.022 0.959 10 0 BCAERN CCCN1CCN(S(=O)(=O)CCC)CC1 ZINC000041466499 169203238 /nfs/dbraw/zinc/20/32/38/169203238.db2.gz LSMFFJQGAKMACD-UHFFFAOYSA-N 0 0 234.365 0.754 10 0 BCAERN CCC[NH+]1CCN(C[C@@H](OCC)C(=O)[O-])CC1 ZINC000062749796 169203421 /nfs/dbraw/zinc/20/34/21/169203421.db2.gz MPSLYORGFJLINU-LLVKDONJSA-N 0 0 244.335 0.504 10 0 BCAERN CCCNC(=O)CNCc1nccn1C(F)F ZINC000036781113 169228112 /nfs/dbraw/zinc/22/81/12/169228112.db2.gz BLBDWAKZJDJICE-UHFFFAOYSA-N 0 0 246.261 0.894 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@H]([NH3+])[C@H](C)CC ZINC000037799344 169218093 /nfs/dbraw/zinc/21/80/93/169218093.db2.gz JEPBFYMAVKSPGP-KOLCDFICSA-N 0 0 243.351 0.344 10 0 BCAERN c1nncn1-c1cccc(-n2cnnc2)n1 ZINC000090751106 183334987 /nfs/dbraw/zinc/33/49/87/183334987.db2.gz COCYNXXKOTVJJO-UHFFFAOYSA-N 0 0 213.204 0.243 10 0 BCAERN CCCNC(=O)CN1c2ccccc2C(=O)C1=O ZINC000019966879 169221747 /nfs/dbraw/zinc/22/17/47/169221747.db2.gz FACVTZRYEDXDLP-UHFFFAOYSA-N 0 0 246.266 0.742 10 0 BCAERN CCC[NH2+]C1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000044410789 169254615 /nfs/dbraw/zinc/25/46/15/169254615.db2.gz NIZIHMLSGAIIEM-UHFFFAOYSA-N 0 0 235.305 0.018 10 0 BCAERN CCCNC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000135789173 169239476 /nfs/dbraw/zinc/23/94/76/169239476.db2.gz NQUBQDNMUDPHPU-SECBINFHSA-N 0 0 234.321 0.273 10 0 BCAERN c1cc2nc([C@H]3COCCN3)nc-2c[nH]1 ZINC000082927793 183377287 /nfs/dbraw/zinc/37/72/87/183377287.db2.gz LUVFEZZAHSGJQI-SECBINFHSA-N 0 0 204.233 0.619 10 0 BCAERN CCCNC(=O)[C@@H](C)N[C@H](C(=O)OC)C(C)C ZINC000035084759 169242260 /nfs/dbraw/zinc/24/22/60/169242260.db2.gz UWZDMMPJPYJVAN-ZJUUUORDSA-N 0 0 244.335 0.688 10 0 BCAERN CCCNC(=O)[C@@H](C)NC(=O)c1cc(N)c[nH]1 ZINC000049191634 169242821 /nfs/dbraw/zinc/24/28/21/169242821.db2.gz TUEFVZPTKPONHW-SSDOTTSWSA-N 0 0 238.291 0.241 10 0 BCAERN c1nnnn1-c1ccccc1N[C@@H]1CCOC1 ZINC000104062230 183386472 /nfs/dbraw/zinc/38/64/72/183386472.db2.gz YERWZPNHCULKQZ-SECBINFHSA-N 0 0 231.259 0.863 10 0 BCAERN CCCNS(=O)(=O)c1ccc(NN)nc1 ZINC000021812925 169272822 /nfs/dbraw/zinc/27/28/22/169272822.db2.gz DHBKIBIGNOOFAW-UHFFFAOYSA-N 0 0 230.293 0.056 10 0 BCAERN CCCN[C@@H](CCN1CCOCC1)C(=O)OC ZINC000062440115 169278460 /nfs/dbraw/zinc/27/84/60/169278460.db2.gz GARHGUIPUXTBNV-NSHDSACASA-N 0 0 244.335 0.250 10 0 BCAERN CCC[NH2+][C@@H](CN(CC)CCOCC)C(=O)[O-] ZINC000104202945 169279238 /nfs/dbraw/zinc/27/92/38/169279238.db2.gz VEWWWVXXVPXGII-NSHDSACASA-N 0 0 246.351 0.798 10 0 BCAERN CCC[NH2+][C@@H](CN1CCCO[C@H](C)C1)C(=O)[O-] ZINC000061933272 169279549 /nfs/dbraw/zinc/27/95/49/169279549.db2.gz KURNQUJRQSYYSR-MNOVXSKESA-N 0 0 244.335 0.550 10 0 BCAERN CCCOC(=S)NC1=CCS(=O)(=O)C1 ZINC000100851438 169301608 /nfs/dbraw/zinc/30/16/08/169301608.db2.gz CPARYWAQNSFUBN-UHFFFAOYSA-N 0 0 235.330 0.600 10 0 BCAERN CCCOCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337795368 169306916 /nfs/dbraw/zinc/30/69/16/169306916.db2.gz VUSYZLHQOGIBEG-IUCAKERBSA-N 0 0 228.292 0.196 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337795369 169307011 /nfs/dbraw/zinc/30/70/11/169307011.db2.gz VUSYZLHQOGIBEG-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177540318 169307341 /nfs/dbraw/zinc/30/73/41/169307341.db2.gz UKUWCKXMCPPGKY-SECBINFHSA-N 0 0 238.291 0.656 10 0 BCAERN CCCNc1cccc(C(=O)NCC(N)=O)n1 ZINC000051069370 169295072 /nfs/dbraw/zinc/29/50/72/169295072.db2.gz FMIWTYMHLQDGHW-UHFFFAOYSA-N 0 0 236.275 0.119 10 0 BCAERN CCCNc1ncnc(N(CC)CCO)c1N ZINC000040707667 169296472 /nfs/dbraw/zinc/29/64/72/169296472.db2.gz XPGGDXTZXBSZCD-UHFFFAOYSA-N 0 0 239.323 0.699 10 0 BCAERN CCCS(=O)(=O)N1CCCC[C@@H]1CO ZINC000032014002 169330780 /nfs/dbraw/zinc/33/07/80/169330780.db2.gz XHDVYSBLCOPQRR-SECBINFHSA-N 0 0 221.322 0.573 10 0 BCAERN CCCS(=O)(=O)N1CCN(C(=O)CC)CC1 ZINC000042748112 169331333 /nfs/dbraw/zinc/33/13/33/169331333.db2.gz SCIXRMXUVBNUOT-UHFFFAOYSA-N 0 0 248.348 0.280 10 0 BCAERN CCC[C@@H](C)NC(=O)C[NH2+][C@@H](C(=O)[O-])C(C)C ZINC000035391415 169367550 /nfs/dbraw/zinc/36/75/50/169367550.db2.gz TUPMNOSPFZXENJ-MWLCHTKSSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@@H](C)N[C@@H](C)C(=O)OC ZINC000049360549 169368950 /nfs/dbraw/zinc/36/89/50/169368950.db2.gz BDITXSQBUIAMIG-BBBLOLIVSA-N 0 0 244.335 0.831 10 0 BCAERN CCC[C@@H](C)Cn1c(=O)ccn(C)c1=O ZINC000104284767 169362026 /nfs/dbraw/zinc/36/20/26/169362026.db2.gz HIISPKQAMACQEN-SECBINFHSA-N 0 0 210.277 0.983 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000040469355 169387672 /nfs/dbraw/zinc/38/76/72/169387672.db2.gz SPYXGAVSGBSEHU-RNFRBKRXSA-N 0 0 232.305 0.100 10 0 BCAERN O=C1N[C@@H](C2CCCCC2)N2CCOC[C@H]12 ZINC000180270184 134328445 /nfs/dbraw/zinc/32/84/45/134328445.db2.gz BKQLTSGQSHSVRF-GHMZBOCLSA-N 0 0 224.304 0.723 10 0 BCAERN CNC(=O)[C@H](NC(=O)CC[C@H](C)OC)C(C)C ZINC000181763167 134339560 /nfs/dbraw/zinc/33/95/60/134339560.db2.gz FHWNXGDBPOENAW-GXSJLCMTSA-N 0 0 244.335 0.688 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])[C@H](C(=O)[O-])C1 ZINC000039941292 166653069 /nfs/dbraw/zinc/65/30/69/166653069.db2.gz GRWVAUGJTCEIBI-SFYZADRCSA-N 0 0 244.291 0.655 10 0 BCAERN CC[C@@H](C)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172756870 535457986 /nfs/dbraw/zinc/45/79/86/535457986.db2.gz XRXZSPJDAYYIFQ-NEPJUHHUSA-N 0 0 240.347 0.966 10 0 BCAERN CCCc1nc(N)n(-c2ccc(C)nn2)n1 ZINC000054404713 169592462 /nfs/dbraw/zinc/59/24/62/169592462.db2.gz QPEQIGVLMNZPLZ-UHFFFAOYSA-N 0 0 218.264 0.900 10 0 BCAERN CCN(C(=O)CC(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000019412257 169632326 /nfs/dbraw/zinc/63/23/26/169632326.db2.gz LQGZTGQHWYYXOY-SECBINFHSA-N 0 0 247.316 0.001 10 0 BCAERN CCN(CCO)C(=O)c1sccc1N ZINC000040305877 169852263 /nfs/dbraw/zinc/85/22/63/169852263.db2.gz OQSTZXUJHCGKIO-UHFFFAOYSA-N 0 0 214.290 0.785 10 0 BCAERN CCC[C@@](C)(O)CNC(=O)N1CCOCC1 ZINC000226258477 134362590 /nfs/dbraw/zinc/36/25/90/134362590.db2.gz LTQZXRBGFWVXJP-LLVKDONJSA-N 0 0 230.308 0.579 10 0 BCAERN CC1CCN(C(=O)NC[C@]2(O)CCOC2)CC1 ZINC000227128888 134376398 /nfs/dbraw/zinc/37/63/98/134376398.db2.gz AFMFVCCYVDFPNN-GFCCVEGCSA-N 0 0 242.319 0.579 10 0 BCAERN O=C1CC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)N12 ZINC000000010968 383818063 /nfs/dbraw/zinc/81/80/63/383818063.db2.gz OBRJNCVNOYGTEH-GHMZBOCLSA-N 0 0 230.267 0.676 10 0 BCAERN COc1c(C#N)ccc(CO)c1[N+](=O)[O-] ZINC000575647869 383851239 /nfs/dbraw/zinc/85/12/39/383851239.db2.gz NANRSSJBORGUOJ-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2nccs2)C1 ZINC000111343534 383855502 /nfs/dbraw/zinc/85/55/02/383855502.db2.gz FQDIVWINBPQRRT-SSDOTTSWSA-N 0 0 248.329 0.476 10 0 BCAERN CCO[C@]1(C(=O)Nc2nncs2)CCOC1 ZINC000401723492 383862488 /nfs/dbraw/zinc/86/24/88/383862488.db2.gz MFDAHAGTEHIHGP-SECBINFHSA-N 0 0 243.288 0.672 10 0 BCAERN CCO[C@@]1(C(=O)N2CCSCC2)CCOC1 ZINC000401726045 383863090 /nfs/dbraw/zinc/86/30/90/383863090.db2.gz NKBKBGIKHVIASN-NSHDSACASA-N 0 0 245.344 0.757 10 0 BCAERN C[C@H](N(C)C(=O)[C@@H]1C[NH2+]CCOC1)C1(C)CC1 ZINC000643733908 383871205 /nfs/dbraw/zinc/87/12/05/383871205.db2.gz QASWODKEGGETTC-WDEREUQCSA-N 0 0 240.347 0.869 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)c1cccc(O)c1 ZINC000112466956 383925802 /nfs/dbraw/zinc/92/58/02/383925802.db2.gz GFRQZNMENOXIKT-PSASIEDQSA-N 0 0 248.282 0.706 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]3C2)CCOC1 ZINC000401778631 533020433 /nfs/dbraw/zinc/02/04/33/533020433.db2.gz BUWWTYLYTNDWHH-WYFGTUCQSA-N 0 0 225.288 0.707 10 0 BCAERN COC(=O)C(=O)CN1C(=O)c2ccccc2C1=O ZINC000036468230 383902103 /nfs/dbraw/zinc/90/21/03/383902103.db2.gz CRFRUUGFDCLUOV-UHFFFAOYSA-N 0 0 247.206 0.025 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)CCCO)CCOC1 ZINC000401741704 383902780 /nfs/dbraw/zinc/90/27/80/383902780.db2.gz LDAPKTPNOVOKQW-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@@]1(C(=O)NCCC[C@H](C)O)CCOC1 ZINC000402120045 533021495 /nfs/dbraw/zinc/02/14/95/533021495.db2.gz GOFPNRVIAKPGFO-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN O=C(NC[C@H]1CCCCC(=O)N1)c1cccnc1 ZINC000257181797 383994440 /nfs/dbraw/zinc/99/44/40/383994440.db2.gz NZJHCATXDUIOQT-LLVKDONJSA-N 0 0 247.298 0.870 10 0 BCAERN CC[C@@H](C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112647156 383936388 /nfs/dbraw/zinc/93/63/88/383936388.db2.gz PPMNZMPDNKLIRR-BDAKNGLRSA-N 0 0 222.292 0.755 10 0 BCAERN O=C(Nc1ccc(F)cn1)[C@H]1CNC(=O)C1 ZINC000112667915 383936633 /nfs/dbraw/zinc/93/66/33/383936633.db2.gz QYHZCWNGAOFSJK-ZCFIWIBFSA-N 0 0 223.207 0.295 10 0 BCAERN Cn1cccc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112657920 383936711 /nfs/dbraw/zinc/93/67/11/383936711.db2.gz VKXIORKKXBJWPV-VIFPVBQESA-N 0 0 245.286 0.361 10 0 BCAERN CCCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112649106 383937852 /nfs/dbraw/zinc/93/78/52/383937852.db2.gz RHZDJVGIYOYZTR-VIFPVBQESA-N 0 0 222.292 0.899 10 0 BCAERN C[C@H](C(=O)NC[C@H]1CCC[C@@H]1O)n1cncn1 ZINC000089163955 383939116 /nfs/dbraw/zinc/93/91/16/383939116.db2.gz UGJVDWHPIRMSDU-BBBLOLIVSA-N 0 0 238.291 0.116 10 0 BCAERN Cc1c(C(=O)NC[C@H]2CCC[C@H]2O)cnn1C ZINC000089160348 383939556 /nfs/dbraw/zinc/93/95/56/383939556.db2.gz DWDJRIRFLXIVSO-MWLCHTKSSA-N 0 0 237.303 0.619 10 0 BCAERN Nc1c(CO)cnc2c(Br)ncn21 ZINC000089210781 383946337 /nfs/dbraw/zinc/94/63/37/383946337.db2.gz WRCBISZMGPAMHJ-UHFFFAOYSA-N 0 0 243.064 0.566 10 0 BCAERN CCOc1cc(C#N)cc([N+](=O)[O-])c1C(N)=O ZINC000575649145 383949065 /nfs/dbraw/zinc/94/90/65/383949065.db2.gz OBSZMAILSOKSEZ-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN O=C1Cc2c(nccc2C2OCCO2)N1 ZINC000089221908 383949774 /nfs/dbraw/zinc/94/97/74/383949774.db2.gz IDGLTRGVFVSFMJ-UHFFFAOYSA-N 0 0 206.201 0.622 10 0 BCAERN CC(=O)OCCn1cc2[nH]cccc-2c1=O ZINC000089223336 383951519 /nfs/dbraw/zinc/95/15/19/383951519.db2.gz BNMGGQUIXIRITD-UHFFFAOYSA-N 0 0 220.228 0.601 10 0 BCAERN OCCCC[C@@H]1COCCC12OCCO2 ZINC000112934046 383958760 /nfs/dbraw/zinc/95/87/60/383958760.db2.gz KFRZPPIBKXIFHI-SNVBAGLBSA-N 0 0 216.277 0.929 10 0 BCAERN O=C1NCCC[C@@H]1NC1N=NC(=S)S1 ZINC000050396771 384015883 /nfs/dbraw/zinc/01/58/83/384015883.db2.gz IFEGROBYWWZHHX-BYPYZUCNSA-N 0 0 230.318 0.517 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2OCC(=O)N[C@H]2C1 ZINC000072233440 384018431 /nfs/dbraw/zinc/01/84/31/384018431.db2.gz YDGKPNUYHUQQDS-JGVFFNPUSA-N 0 0 242.275 0.121 10 0 BCAERN COC(=O)CN1CCC(Cn2cccn2)CC1 ZINC000090473550 384053576 /nfs/dbraw/zinc/05/35/76/384053576.db2.gz FSXNFIJGEYAFGF-UHFFFAOYSA-N 0 0 237.303 0.768 10 0 BCAERN CC(C)CNC(=O)[C@H]1Cn2cccc2C(=O)N1 ZINC000257183696 384049684 /nfs/dbraw/zinc/04/96/84/384049684.db2.gz SFRUXSGABUQJMT-SECBINFHSA-N 0 0 235.287 0.372 10 0 BCAERN COC(=O)[C@H]1Cc2ccccc2C(=O)N1 ZINC000038325363 384080391 /nfs/dbraw/zinc/08/03/91/384080391.db2.gz NRNCLSLTVLNNRL-SECBINFHSA-N 0 0 205.213 0.514 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@H]1CCOC1 ZINC000187646497 384097264 /nfs/dbraw/zinc/09/72/64/384097264.db2.gz FKQOTJUVJZDQAN-JOYOIKCWSA-N 0 0 241.287 0.577 10 0 BCAERN Cc1cc(N)cc(C)c1S(N)(=O)=O ZINC000039054605 384101377 /nfs/dbraw/zinc/10/13/77/384101377.db2.gz QLIGKLIZJRSVIN-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN COC(=O)c1cc(F)c(OC)nc1N ZINC000039084875 384101593 /nfs/dbraw/zinc/10/15/93/384101593.db2.gz KXNXPBHMWXXNHW-UHFFFAOYSA-N 0 0 200.169 0.598 10 0 BCAERN Nc1ccc2nc(S(N)(=O)=O)sc2c1 ZINC000005162075 384103291 /nfs/dbraw/zinc/10/32/91/384103291.db2.gz OFSGGVHHSMAUEI-UHFFFAOYSA-N 0 0 229.286 0.526 10 0 in-vivo BCAERN [NH3+]C[C@@H](O)c1ccc2[nH]c(=O)cc([O-])c2c1 ZINC000039098294 384103897 /nfs/dbraw/zinc/10/38/97/384103897.db2.gz MZLORYJPEXZROU-SNVBAGLBSA-N 0 0 220.228 0.226 10 0 BCAERN O=S(=O)(NN1CCCC1)c1ccccc1 ZINC000039121779 384105203 /nfs/dbraw/zinc/10/52/03/384105203.db2.gz SRZNTYKTEYEUIW-UHFFFAOYSA-N 0 0 226.301 0.976 10 0 BCAERN CNc1ccc(O)c(NS(N)(=O)=O)c1 ZINC000039121660 384105218 /nfs/dbraw/zinc/10/52/18/384105218.db2.gz GBVZUWKWBIIKKZ-UHFFFAOYSA-N 0 0 217.250 0.049 10 0 BCAERN Cc1ccc(S(=O)(=O)NC2=NNCC2)cc1 ZINC000039121760 384106718 /nfs/dbraw/zinc/10/67/18/384106718.db2.gz DBDWSKDPAPMZHU-UHFFFAOYSA-N 0 0 239.300 0.580 10 0 BCAERN CS(=O)(=O)Nc1ccc(N)c(N)c1 ZINC000039271106 384111747 /nfs/dbraw/zinc/11/17/47/384111747.db2.gz RJRPDVXFBHRUAC-UHFFFAOYSA-N 0 0 201.251 0.223 10 0 BCAERN Cn1cc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)cn1 ZINC000116117843 384118565 /nfs/dbraw/zinc/11/85/65/384118565.db2.gz LQENWXZMGCVSGC-CMPLNLGQSA-N 0 0 249.314 0.915 10 0 BCAERN C[C@@H]1Cc2[nH]c(=O)c(C(N)=O)cc2[C@@H](O)C1 ZINC000072416506 384117318 /nfs/dbraw/zinc/11/73/18/384117318.db2.gz HYXMCPVZLNQWLL-ANLVUFKYSA-N 0 0 222.244 0.090 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@@H]1CCOC1 ZINC000187646460 384095418 /nfs/dbraw/zinc/09/54/18/384095418.db2.gz FKQOTJUVJZDQAN-BXKDBHETSA-N 0 0 241.287 0.577 10 0 BCAERN O=c1[nH]c2ccccc2c(=O)n1-n1cnnc1 ZINC000072417137 384136179 /nfs/dbraw/zinc/13/61/79/384136179.db2.gz OHGPAXFDLRGOMN-UHFFFAOYSA-N 0 0 229.199 0.005 10 0 BCAERN NS(=O)(=O)c1cccc(OC[C@@H]2CO2)c1 ZINC000091364554 384123089 /nfs/dbraw/zinc/12/30/89/384123089.db2.gz PSAGLAYLAGKOIU-MRVPVSSYSA-N 0 0 229.257 0.112 10 0 BCAERN O=NN(O)C[C@@H](O)COc1ccccc1 ZINC000005665153 384123382 /nfs/dbraw/zinc/12/33/82/384123382.db2.gz JVJFMNVZEUOKHK-MRVPVSSYSA-N 0 0 212.205 0.799 10 0 BCAERN C[C@@H](NCC(=O)N(C)C)c1nccs1 ZINC000070634412 384126512 /nfs/dbraw/zinc/12/65/12/384126512.db2.gz HZUGIUGOPTYSCR-SSDOTTSWSA-N 0 0 213.306 0.882 10 0 BCAERN Cc1cn2nc(C(=O)N3CCCC3)cc2c(=O)[nH]1 ZINC000257197428 384149413 /nfs/dbraw/zinc/14/94/13/384149413.db2.gz JWWPRGYHZBMENW-UHFFFAOYSA-N 0 0 246.270 0.979 10 0 BCAERN O=C([O-])C1CCN(C(=O)[C@H]2CCCC[NH2+]2)CC1 ZINC000040471472 384154160 /nfs/dbraw/zinc/15/41/60/384154160.db2.gz YNPXRLCIISJFFA-SNVBAGLBSA-N 0 0 240.303 0.452 10 0 BCAERN CCN(C)S(=O)(=O)c1ccc(N)nc1 ZINC000050651750 384139520 /nfs/dbraw/zinc/13/95/20/384139520.db2.gz VQBNRKFGVQMEPD-UHFFFAOYSA-N 0 0 215.278 0.304 10 0 BCAERN Cc1ccc(CN2CCOC[C@H]2C(N)=O)cc1 ZINC000092230603 384168968 /nfs/dbraw/zinc/16/89/68/384168968.db2.gz XMQROYYQWOTQQN-LBPRGKRZSA-N 0 0 234.299 0.681 10 0 BCAERN COC(=O)c1ncn(C[C@@H](O)C(C)(C)C)n1 ZINC000290252270 384202747 /nfs/dbraw/zinc/20/27/47/384202747.db2.gz XXZQXTPYUVNZQE-SSDOTTSWSA-N 0 0 227.264 0.472 10 0 BCAERN CS(=O)(=O)c1nc2ccc(N)cc2o1 ZINC000042192535 384205524 /nfs/dbraw/zinc/20/55/24/384205524.db2.gz ZXRAXUYRBYIXEU-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN COC(=O)CNc1ncnc(N)c1Cl ZINC000234517674 384196387 /nfs/dbraw/zinc/19/63/87/384196387.db2.gz NKMIPDPIWYHQBP-UHFFFAOYSA-N 0 0 216.628 0.297 10 0 BCAERN Nc1snnc1CN1C(=O)CSC1=O ZINC000050818277 384233344 /nfs/dbraw/zinc/23/33/44/384233344.db2.gz LSLPUZCYLMJAGB-UHFFFAOYSA-N 0 0 230.274 0.316 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CSCN2)CCS1 ZINC000157587791 384224454 /nfs/dbraw/zinc/22/44/54/384224454.db2.gz JJNBQYFGOXBMSK-YUMQZZPRSA-N 0 0 232.374 0.613 10 0 BCAERN CC(C)[C@H]1CCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643636979 384228846 /nfs/dbraw/zinc/22/88/46/384228846.db2.gz MFBKUZCUKKOSBC-VXGBXAGGSA-N 0 0 240.347 0.869 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1cncc(O)c1 ZINC000133352890 384244917 /nfs/dbraw/zinc/24/49/17/384244917.db2.gz BESAFZLDFLEWOA-JTQLQIEISA-N 0 0 238.287 0.924 10 0 BCAERN CC[C@H](NC(=O)c1ccnc(F)c1)C(N)=O ZINC000291612856 384249156 /nfs/dbraw/zinc/24/91/56/384249156.db2.gz HLLYYEHFRQVAHD-ZETCQYMHSA-N 0 0 225.223 0.214 10 0 BCAERN CCCNS(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000644166775 384258369 /nfs/dbraw/zinc/25/83/69/384258369.db2.gz RDFFSEQGHAUSTF-RKDXNWHRSA-N 0 0 236.337 0.124 10 0 BCAERN O=C1N[C@H](c2ccsc2)N2CCOC[C@@H]12 ZINC000093885151 384275257 /nfs/dbraw/zinc/27/52/57/384275257.db2.gz XHOCUECQBPSJCY-IUCAKERBSA-N 0 0 224.285 0.577 10 0 BCAERN Cc1ccc([C@@H]2NC(=O)[C@@H]3COCCN23)o1 ZINC000093883861 384276743 /nfs/dbraw/zinc/27/67/43/384276743.db2.gz OMPJJYVMGJCKRP-WCBMZHEXSA-N 0 0 222.244 0.417 10 0 BCAERN CN(C)S(=O)(=O)N(C)c1cccnc1 ZINC000074915660 384311059 /nfs/dbraw/zinc/31/10/59/384311059.db2.gz QFXNTOLEHUSNLD-UHFFFAOYSA-N 0 0 215.278 0.324 10 0 BCAERN COC[C@@H]1C[C@H](OC)CN1Cc1cc[nH]n1 ZINC000284637159 384281555 /nfs/dbraw/zinc/28/15/55/384281555.db2.gz UBOKMGYONJOTKV-QWRGUYRKSA-N 0 0 225.292 0.645 10 0 BCAERN Clc1nc(Br)cn2nnnc12 ZINC000097758498 384282354 /nfs/dbraw/zinc/28/23/54/384282354.db2.gz HXMVUWGOOOGOBB-UHFFFAOYSA-N 0 0 234.444 0.935 10 0 BCAERN COC(C)(C)C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000335476817 384294750 /nfs/dbraw/zinc/29/47/50/384294750.db2.gz YTULONLLAGQKOF-IUCAKERBSA-N 0 0 215.293 0.783 10 0 BCAERN O=C([O-])C[C@@H]1C[C@](O)(C(F)(F)F)C[NH2+]1 ZINC000012506646 384321947 /nfs/dbraw/zinc/32/19/47/384321947.db2.gz YQBFZPFORBBTIA-INEUFUBQSA-N 0 0 213.155 0.116 10 0 BCAERN Cc1nc(N)nc(N2C[C@H](C)O[C@@H](C)C2)n1 ZINC000304500690 384335944 /nfs/dbraw/zinc/33/59/44/384335944.db2.gz QGNXOQATUTVPDC-BQBZGAKWSA-N 0 0 223.280 0.376 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@H]1C[NH2+]CCO1 ZINC000075772299 384336834 /nfs/dbraw/zinc/33/68/34/384336834.db2.gz CSBAYRDPGXSOBY-RKDXNWHRSA-N 0 0 230.308 0.888 10 0 BCAERN CC(C)C[C@@H](O)CNc1ccc2nnnn2n1 ZINC000224289392 384351650 /nfs/dbraw/zinc/35/16/50/384351650.db2.gz QJAMKBNBCJWAMJ-MRVPVSSYSA-N 0 0 236.279 0.338 10 0 BCAERN O=S(=O)(CCC1CCOCC1)NC1CC1 ZINC000095077857 384353870 /nfs/dbraw/zinc/35/38/70/384353870.db2.gz JSCHGGNETDVYIL-UHFFFAOYSA-N 0 0 233.333 0.885 10 0 BCAERN O=C(CN1CC[C@@H](CO)C1)c1nccs1 ZINC000095078674 384354558 /nfs/dbraw/zinc/35/45/58/384354558.db2.gz ZRHVQLMKDSKBNL-MRVPVSSYSA-N 0 0 226.301 0.640 10 0 BCAERN OCC1CCN(c2ncccc2O)CC1 ZINC000095078677 384354585 /nfs/dbraw/zinc/35/45/85/384354585.db2.gz MPYYZGQFEBLMAB-UHFFFAOYSA-N 0 0 208.261 0.996 10 0 BCAERN O=C([O-])[C@@H]1CN(C(=O)c2ccsc2)CC[NH2+]1 ZINC000095078112 384354805 /nfs/dbraw/zinc/35/48/05/384354805.db2.gz IYASHYSYSPDUDI-QMMMGPOBSA-N 0 0 240.284 0.247 10 0 BCAERN O=C(CN1CC[C@@H](CO)C1)c1ccccn1 ZINC000095078668 384355172 /nfs/dbraw/zinc/35/51/72/384355172.db2.gz LXMKFVYPHYVPLN-SNVBAGLBSA-N 0 0 220.272 0.579 10 0 BCAERN O=C(CN1CCC[C@@H](CO)C1)c1ccccn1 ZINC000095078580 384356033 /nfs/dbraw/zinc/35/60/33/384356033.db2.gz LIZXWFPEUNWUNB-LLVKDONJSA-N 0 0 234.299 0.969 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CC[C@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095088870 384360580 /nfs/dbraw/zinc/36/05/80/384360580.db2.gz FLVQVZMDVCUHKZ-AUTRQRHGSA-N 0 0 240.303 0.437 10 0 BCAERN CC(C)n1ccnc1[C@H](C)S(N)(=O)=O ZINC000095088209 384361525 /nfs/dbraw/zinc/36/15/25/384361525.db2.gz FNUKAEYFAMHWAT-ZETCQYMHSA-N 0 0 217.294 0.814 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1cncc(O)c1 ZINC000134566327 384367347 /nfs/dbraw/zinc/36/73/47/384367347.db2.gz JHQNDTSJHZTYQL-OIBJUYFYSA-N 0 0 222.244 0.694 10 0 BCAERN Cc1n[nH]c(=O)c(C(=O)N[C@H]2C[C@@H]2C)c1C ZINC000075521363 384329272 /nfs/dbraw/zinc/32/92/72/384329272.db2.gz DJTFUMIQKWDRIN-XNCJUZBTSA-N 0 0 221.260 0.937 10 0 BCAERN COC(=O)c1nc(Cl)c([S@](C)=O)nc1N ZINC000095760996 384391875 /nfs/dbraw/zinc/39/18/75/384391875.db2.gz VBOJQGZBUQPLJT-OAHLLOKOSA-N 0 0 249.679 0.236 10 0 BCAERN Cc1n[nH]cc1C(=O)N1[C@H](C)COC[C@@H]1C ZINC000077138802 384397266 /nfs/dbraw/zinc/39/72/66/384397266.db2.gz WMXMBRBCDGMIDE-OCAPTIKFSA-N 0 0 223.276 0.968 10 0 BCAERN CC[C@H](Nc1nc(C)cc(OC)n1)C(N)=O ZINC000336745648 384397437 /nfs/dbraw/zinc/39/74/37/384397437.db2.gz VTEWEOIZCMMJNZ-ZETCQYMHSA-N 0 0 224.264 0.469 10 0 BCAERN NNc1ccc(N2CCOCC2)c(F)c1 ZINC000095917925 384407401 /nfs/dbraw/zinc/40/74/01/384407401.db2.gz AUSIFGRTYGEAHF-UHFFFAOYSA-N 0 0 211.240 0.948 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H](C[NH3+])CC(=O)[O-] ZINC000095921500 384407882 /nfs/dbraw/zinc/40/78/82/384407882.db2.gz LLERCJFSZKJNSH-ZCFIWIBFSA-N 0 0 218.253 0.313 10 0 BCAERN Nc1nc2c(ccc3[nH]c(=O)ccc23)[nH]1 ZINC000095922803 384410801 /nfs/dbraw/zinc/41/08/01/384410801.db2.gz SUHUWMGNJCNLQS-UHFFFAOYSA-N 0 0 200.201 0.987 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2[NH3+] ZINC000095934471 384411831 /nfs/dbraw/zinc/41/18/31/384411831.db2.gz XSXSNSZFCYKBPW-UYXSQOIJSA-N 0 0 244.291 0.005 10 0 BCAERN CC(C)N(C)C(=O)NC[C@@H](C)N1CCOCC1 ZINC000121523379 384421932 /nfs/dbraw/zinc/42/19/32/384421932.db2.gz ZEWSYSGMHZMLTM-LLVKDONJSA-N 0 0 243.351 0.757 10 0 BCAERN C[C@@H]1O[C@@]2(C[S@@]1=O)CN1CCC2CC1 ZINC000013886701 384378659 /nfs/dbraw/zinc/37/86/59/384378659.db2.gz CFUGNFXJXCPICM-PJCOJXEDSA-N 0 0 215.318 0.576 10 0 BCAERN O[C@H]1CCC[C@H]1CNCc1csnn1 ZINC000084225244 384379878 /nfs/dbraw/zinc/37/98/78/384379878.db2.gz MEHADVMDQHTMKZ-CBAPKCEASA-N 0 0 213.306 0.789 10 0 BCAERN COc1c(C[NH2+]C[C@@H](C)CCO)c(C)nn1C ZINC000135237510 384428946 /nfs/dbraw/zinc/42/89/46/384428946.db2.gz RLEMLXHMWDWTHQ-VIFPVBQESA-N 0 0 241.335 0.845 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1C[C@H](O)CCN1 ZINC000083263346 384443466 /nfs/dbraw/zinc/44/34/66/384443466.db2.gz IIAIUFFONBIUMS-HTQZYQBOSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](O)CNc1nc(Cl)nc(Cl)n1 ZINC000061518281 384475213 /nfs/dbraw/zinc/47/52/13/384475213.db2.gz BFRMRCXLRYZKKX-GSVOUGTGSA-N 0 0 223.063 0.971 10 0 BCAERN CO[C@@]1(C(=O)NCc2ccco2)CCOC1 ZINC000276512914 384475211 /nfs/dbraw/zinc/47/52/11/384475211.db2.gz YGSOQZYWVFQXLC-NSHDSACASA-N 0 0 225.244 0.701 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](CO)C[C@@H]1CO ZINC000079061888 384482759 /nfs/dbraw/zinc/48/27/59/384482759.db2.gz WJEVPMAGBRSSAM-RKDXNWHRSA-N 0 0 231.292 0.597 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2C[NH2+]CCOC2)[C@@H]1C ZINC000643671028 384497390 /nfs/dbraw/zinc/49/73/90/384497390.db2.gz IJWRZCKIQOKBAZ-IJLUTSLNSA-N 0 0 240.347 0.869 10 0 BCAERN CNS(=O)(=O)c1cc(C)cc(N)c1C ZINC000011736861 384536880 /nfs/dbraw/zinc/53/68/80/384536880.db2.gz APZHRMAZKLKXKC-UHFFFAOYSA-N 0 0 214.290 0.794 10 0 BCAERN Cc1cnn([C@@H]2CCCN(C(=O)[C@H](C)O)C2)c1 ZINC000136960163 384515213 /nfs/dbraw/zinc/51/52/13/384515213.db2.gz OHWUJCYOPFISEB-WDEREUQCSA-N 0 0 237.303 0.736 10 0 BCAERN O=S1(=O)CCc2nc(Cl)ncc2C1 ZINC000258247346 384545012 /nfs/dbraw/zinc/54/50/12/384545012.db2.gz GZOLJFAPESGKCZ-UHFFFAOYSA-N 0 0 218.665 0.601 10 0 BCAERN O=C1NCCN1[C@H](CO)c1ccccc1 ZINC000123392095 384555674 /nfs/dbraw/zinc/55/56/74/384555674.db2.gz WZOQWAIYBVZMAE-SNVBAGLBSA-N 0 0 206.245 0.745 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@H+](C)CCC(=O)OC ZINC000082759466 384562456 /nfs/dbraw/zinc/56/24/56/384562456.db2.gz KTOIIKJATDXSGJ-ZETCQYMHSA-N 0 0 203.238 0.345 10 0 BCAERN Nc1nc(Cn2ccc(=O)cc2)cs1 ZINC000061628070 384566416 /nfs/dbraw/zinc/56/64/16/384566416.db2.gz HOFUKRPDCAVLEJ-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN COC[C@H](C)C(=O)NCc1ccc(OC)nc1 ZINC000103363909 384608572 /nfs/dbraw/zinc/60/85/72/384608572.db2.gz FWHCHCPBECQTCV-VIFPVBQESA-N 0 0 238.287 0.989 10 0 BCAERN COC[C@H](C)C(=O)NCCNC(=O)C(C)C ZINC000103360409 384609762 /nfs/dbraw/zinc/60/97/62/384609762.db2.gz PENIMLMFNFKAMG-VIFPVBQESA-N 0 0 230.308 0.157 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000103426260 384621875 /nfs/dbraw/zinc/62/18/75/384621875.db2.gz SATVIVWENPBZMW-GUBZILKMSA-N 0 0 215.293 0.905 10 0 BCAERN CO[C@]1(C(=O)N[C@H](CCO)C(C)C)CCOC1 ZINC000356319477 384623237 /nfs/dbraw/zinc/62/32/37/384623237.db2.gz FVSJMOXWBHWZEJ-ZYHUDNBSSA-N 0 0 245.319 0.315 10 0 BCAERN CSCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081580276 384625635 /nfs/dbraw/zinc/62/56/35/384625635.db2.gz RBMLPPGBXOIDQJ-MRVPVSSYSA-N 0 0 240.332 0.901 10 0 BCAERN CC[C@@H](CCO)NC(=O)[C@]1(OC)CCOC1 ZINC000356353768 384633608 /nfs/dbraw/zinc/63/36/08/384633608.db2.gz ASVYHZQTMMWJFG-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN OC1CC(CNc2ncnc3nc[nH]c32)C1 ZINC000084448840 384626729 /nfs/dbraw/zinc/62/67/29/384626729.db2.gz OUXAEIQFRWJDQU-UHFFFAOYSA-N 0 0 219.248 0.536 10 0 BCAERN COC(=O)c1cn(C)c(SC)nc1=N ZINC000100271348 384630587 /nfs/dbraw/zinc/63/05/87/384630587.db2.gz HZIQEMFQIADOHK-UHFFFAOYSA-N 0 0 213.262 0.408 10 0 BCAERN O=C(CN1CCC[C@@H]1CO)c1ccc[nH]1 ZINC000050150335 384597156 /nfs/dbraw/zinc/59/71/56/384597156.db2.gz XGZNTXMDFOSDPY-SECBINFHSA-N 0 0 208.261 0.654 10 0 BCAERN COC(=O)Cn1cnc(=O)c2ccccc21 ZINC000098180549 384601493 /nfs/dbraw/zinc/60/14/93/384601493.db2.gz CHFPQBNEQFOPOK-UHFFFAOYSA-N 0 0 218.212 0.570 10 0 BCAERN COCNC(=O)c1ccc2nccnc2c1 ZINC000098181467 384601816 /nfs/dbraw/zinc/60/18/16/384601816.db2.gz OIGRPFYGGCUTOL-UHFFFAOYSA-N 0 0 217.228 0.964 10 0 BCAERN CNC(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000172505277 384602114 /nfs/dbraw/zinc/60/21/14/384602114.db2.gz BGZMFZRLJQOKEG-UHFFFAOYSA-N 0 0 208.265 0.929 10 0 BCAERN Cn1cccc1C(=O)CSC[C@@H](O)CO ZINC000086661030 384671691 /nfs/dbraw/zinc/67/16/91/384671691.db2.gz VCKLOIIPGIUKKE-QMMMGPOBSA-N 0 0 229.301 0.294 10 0 BCAERN CC(C)[NH+]1CCC(O)(CC(=O)[O-])CC1 ZINC000052248894 384724943 /nfs/dbraw/zinc/72/49/43/384724943.db2.gz FSKJCGXSOGSHCZ-UHFFFAOYSA-N 0 0 201.266 0.696 10 0 BCAERN CS(=O)(=O)NCc1ccc(NN)cc1 ZINC000022060249 384725749 /nfs/dbraw/zinc/72/57/49/384725749.db2.gz WNAWGYYRLGRROM-UHFFFAOYSA-N 0 0 215.278 0.021 10 0 in-vitro BCAERN Cc1nc(CN2C[C@@H](O)C[C@@H]2CO)sc1C ZINC000185151205 384684770 /nfs/dbraw/zinc/68/47/70/384684770.db2.gz QMWMIEGRRTXNSG-ZJUUUORDSA-N 0 0 242.344 0.687 10 0 BCAERN O=c1[nH]ncn1-c1ccc(Br)cn1 ZINC000142198760 384692110 /nfs/dbraw/zinc/69/21/10/384692110.db2.gz PLGBXHHISWCQPX-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN C/C=C/C=C/C(=O)N1CC(NC(=O)COC)C1 ZINC000185269559 384698447 /nfs/dbraw/zinc/69/84/47/384698447.db2.gz GZYCXCDECMAOGD-VNKDHWASSA-N 0 0 238.287 0.092 10 0 BCAERN Cc1ccoc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000335923738 384710950 /nfs/dbraw/zinc/71/09/50/384710950.db2.gz UAMWEFXAQBLEDZ-IUCAKERBSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CC1CC1 ZINC000335924003 384711459 /nfs/dbraw/zinc/71/14/59/384711459.db2.gz BDXZKXGWWOQYMV-APPZFPTMSA-N 0 0 210.277 0.570 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CC1CC1 ZINC000335924005 384711553 /nfs/dbraw/zinc/71/15/53/384711553.db2.gz BDXZKXGWWOQYMV-CBAPKCEASA-N 0 0 210.277 0.570 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)NCC1CC(O)C1 ZINC000091538861 384711861 /nfs/dbraw/zinc/71/18/61/384711861.db2.gz SBTOAIZFUJOAHL-FEQXDSNMSA-N 0 0 241.331 0.933 10 0 BCAERN CCC[N@H+](C)[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000643873348 384720975 /nfs/dbraw/zinc/72/09/75/384720975.db2.gz WZWLYLHFEFYSQI-SNVBAGLBSA-N 0 0 242.319 0.794 10 0 BCAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CCOC(C)C ZINC000643879128 384721533 /nfs/dbraw/zinc/72/15/33/384721533.db2.gz KYVPQKUVXZIBDK-LBPRGKRZSA-N 0 0 245.319 0.977 10 0 BCAERN CCOCCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643879527 384722001 /nfs/dbraw/zinc/72/20/01/384722001.db2.gz VAAILVJKOGUAGU-GFCCVEGCSA-N 0 0 245.319 0.979 10 0 BCAERN CC[C@]1(C)CCN(C(=O)[C@@H]2COCCN2)C1 ZINC000334903417 384753387 /nfs/dbraw/zinc/75/33/87/384753387.db2.gz LBRCYJPCJBAJIW-CMPLNLGQSA-N 0 0 226.320 0.623 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2cccn2C)C1 ZINC000335100539 384819131 /nfs/dbraw/zinc/81/91/31/384819131.db2.gz ZODWIALRZFZTHF-NXEZZACHSA-N 0 0 222.288 0.868 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CCN1C(=O)c1cccs1 ZINC000084022923 384828175 /nfs/dbraw/zinc/82/81/75/384828175.db2.gz MMQYNFHMOIEHFV-SSDOTTSWSA-N 0 0 240.284 0.247 10 0 BCAERN Cc1cc(O)cc(=O)n1CC(=O)N[C@H]1C[C@H]1C ZINC000126843448 384833172 /nfs/dbraw/zinc/83/31/72/384833172.db2.gz YLRZPQYEGRTSCW-XCBNKYQSSA-N 0 0 236.271 0.387 10 0 BCAERN CSC[C@](C)(O)C[NH2+]Cc1cnn(C)c1C ZINC000126252187 384782620 /nfs/dbraw/zinc/78/26/20/384782620.db2.gz KXCQVZJRAMUJBE-LLVKDONJSA-N 0 0 243.376 0.932 10 0 BCAERN CCN(C[C@@H](C)OC)C(=O)[C@@H]1CNC(=O)C1 ZINC000361238808 384799892 /nfs/dbraw/zinc/79/98/92/384799892.db2.gz VZGJYNPJJPLIFP-BDAKNGLRSA-N 0 0 228.292 0.006 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000306696861 384805347 /nfs/dbraw/zinc/80/53/47/384805347.db2.gz YFUGHCGLGYYKAV-XHNCKOQMSA-N 0 0 219.306 0.039 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H](O)C(C)C)CCOC1 ZINC000401536215 384807896 /nfs/dbraw/zinc/80/78/96/384807896.db2.gz FEUCBXBXZSWRNY-ZYHUDNBSSA-N 0 0 245.319 0.315 10 0 BCAERN c1cnc(-c2nnc3ccncc3n2)cn1 ZINC000026495277 384877917 /nfs/dbraw/zinc/87/79/17/384877917.db2.gz QUVLRVYXZDLTJR-UHFFFAOYSA-N 0 0 210.200 0.877 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC1Cc2ccccc2C1 ZINC000186785060 384880859 /nfs/dbraw/zinc/88/08/59/384880859.db2.gz SMSROOSBQVHHGW-MRVPVSSYSA-N 0 0 247.298 0.327 10 0 BCAERN CCCNC(=O)CN1[C@H](C)COC[C@H]1C ZINC000077368372 384881314 /nfs/dbraw/zinc/88/13/14/384881314.db2.gz LFRBVHLFNAXCPC-NXEZZACHSA-N 0 0 214.309 0.622 10 0 BCAERN O=C(CN1CCC[C@H](n2cncn2)C1)NC1CC1 ZINC000105898173 384887296 /nfs/dbraw/zinc/88/72/96/384887296.db2.gz TUWANXQMPGJWDO-NSHDSACASA-N 0 0 249.318 0.194 10 0 BCAERN Cc1cnn([C@@H]2CCCN([C@@H](C)C(N)=O)C2)c1 ZINC000105899448 384887582 /nfs/dbraw/zinc/88/75/82/384887582.db2.gz SHNYOERQCSLGHX-WDEREUQCSA-N 0 0 236.319 0.702 10 0 BCAERN NN1C(=O)c2ccc(Br)cc2C1=O ZINC000126912073 384842457 /nfs/dbraw/zinc/84/24/57/384842457.db2.gz WXBRFZCZYQWVKL-UHFFFAOYSA-N 0 0 241.044 0.919 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](CO)C(C)C)CCOC1 ZINC000401549169 384846097 /nfs/dbraw/zinc/84/60/97/384846097.db2.gz NZSISOLDZJHPBL-PWSUYJOCSA-N 0 0 245.319 0.315 10 0 BCAERN CC(=O)N1CCN(CCc2cccc(N)c2)CC1 ZINC000071426136 384888824 /nfs/dbraw/zinc/88/88/24/384888824.db2.gz FYRSNNXMXCFTJY-UHFFFAOYSA-N 0 0 247.342 0.975 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)no1 ZINC000084226581 384853399 /nfs/dbraw/zinc/85/33/99/384853399.db2.gz ULKGBTJZOBMYSV-WPRPVWTQSA-N 0 0 224.260 0.874 10 0 BCAERN O=C([C@@H]1CCOC1)N1CCC[C@@H]1Cn1ccnc1 ZINC000177781329 384858033 /nfs/dbraw/zinc/85/80/33/384858033.db2.gz XGOIFNSMYYZVLY-VXGBXAGGSA-N 0 0 249.314 0.911 10 0 BCAERN CC[C@@]1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336049476 384858261 /nfs/dbraw/zinc/85/82/61/384858261.db2.gz YYHSUPUARVZARU-CABZTGNLSA-N 0 0 224.304 0.771 10 0 BCAERN Cc1cnn(CCNC(=O)NCC(F)F)c1 ZINC000175039330 384860390 /nfs/dbraw/zinc/86/03/90/384860390.db2.gz DAYORBAZQFZOSO-UHFFFAOYSA-N 0 0 232.234 0.756 10 0 BCAERN CCO[C@@]1(C(=O)NCCCCCO)CCOC1 ZINC000401556090 384863993 /nfs/dbraw/zinc/86/39/93/384863993.db2.gz SVOZYSFXJSOJPF-LBPRGKRZSA-N 0 0 245.319 0.461 10 0 BCAERN CC(C)(C(=O)[O-])[NH+]1CCC(CO)CC1 ZINC000107143898 384951287 /nfs/dbraw/zinc/95/12/87/384951287.db2.gz ODICMFPJJOVOPM-UHFFFAOYSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)NCC1CC(O)C1 ZINC000086759304 384890931 /nfs/dbraw/zinc/89/09/31/384890931.db2.gz CQEKYONPALEHBK-SEZDTBSWSA-N 0 0 213.277 0.299 10 0 BCAERN O=C1CNCC(=O)N1CCc1cccs1 ZINC000049819765 384901836 /nfs/dbraw/zinc/90/18/36/384901836.db2.gz SCCCDUHDFCWKHG-UHFFFAOYSA-N 0 0 224.285 0.249 10 0 BCAERN C[C@H](O)CCNC(=O)c1ccnc(F)c1F ZINC000164101785 384914807 /nfs/dbraw/zinc/91/48/07/384914807.db2.gz GYDZIGSDHVJSFP-LURJTMIESA-N 0 0 230.214 0.861 10 0 BCAERN CC[C@]1(c2ccc(N)cc2)C[C@@H](N)C(=O)NC1=O ZINC000095588088 384917779 /nfs/dbraw/zinc/91/77/79/384917779.db2.gz INRQAACYWIXGBF-ZWNOBZJWSA-N 0 0 247.298 0.290 10 0 BCAERN COC[C@@H](O)CN(C)c1ncc(C)c(C)n1 ZINC000301860073 384936252 /nfs/dbraw/zinc/93/62/52/384936252.db2.gz FHYSWVJCNBDJRJ-JTQLQIEISA-N 0 0 225.292 0.537 10 0 BCAERN CC[C@H](Nc1ncnc2c1cnn2C)C(N)=O ZINC000290897090 384937266 /nfs/dbraw/zinc/93/72/66/384937266.db2.gz DODRCZWTZPKLPM-ZETCQYMHSA-N 0 0 234.263 0.039 10 0 BCAERN CCN(CC)C(=O)NCCCC(=O)NC ZINC000338935015 384960289 /nfs/dbraw/zinc/96/02/89/384960289.db2.gz GSGJLSZYRNINIT-UHFFFAOYSA-N 0 0 215.297 0.564 10 0 BCAERN CCCNC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000336187886 384944235 /nfs/dbraw/zinc/94/42/35/384944235.db2.gz SGGVPMFVDAWTCS-JGVFFNPUSA-N 0 0 213.281 0.363 10 0 BCAERN Cn1ccc(CN2CCO[C@@H](CO)C2)c1 ZINC000128401908 384946643 /nfs/dbraw/zinc/94/66/43/384946643.db2.gz LHLTWRJDNFZGJM-LLVKDONJSA-N 0 0 210.277 0.218 10 0 BCAERN CCC1(NC(=O)[C@@H]2CNC(=O)C2)CCC1 ZINC000128977798 384970246 /nfs/dbraw/zinc/97/02/46/384970246.db2.gz VNZZXCGEGAQSHJ-QMMMGPOBSA-N 0 0 210.277 0.571 10 0 BCAERN COC(=O)[C@@H](O)CNc1cc(Cl)nc(C)n1 ZINC000302158490 384975898 /nfs/dbraw/zinc/97/58/98/384975898.db2.gz NIMJLEGAOKUDMG-LURJTMIESA-N 0 0 245.666 0.384 10 0 BCAERN COC(=O)[C@@H](O)CNc1nc(C2CC2)ns1 ZINC000302182817 384978967 /nfs/dbraw/zinc/97/89/67/384978967.db2.gz SIXINSTYDRYXQG-LURJTMIESA-N 0 0 243.288 0.361 10 0 BCAERN CC(=O)Nc1ccccc1O[C@@H](C)C(N)=O ZINC000058052058 384982714 /nfs/dbraw/zinc/98/27/14/384982714.db2.gz FTHYVVLRKVRULZ-ZETCQYMHSA-N 0 0 222.244 0.898 10 0 BCAERN CC(C)c1cc(NS(=O)(=O)N(C)C)[nH]n1 ZINC000129357339 384997813 /nfs/dbraw/zinc/99/78/13/384997813.db2.gz WWFOKSGHGLFUAC-UHFFFAOYSA-N 0 0 232.309 0.751 10 0 BCAERN OC[C@@H](O)CSCc1nnc2n1CCCC2 ZINC000226357029 385022552 /nfs/dbraw/zinc/02/25/52/385022552.db2.gz MYLCXFHKOPZVNF-MRVPVSSYSA-N 0 0 243.332 0.201 10 0 BCAERN COC(=O)[C@H](O)CNc1ncncc1Cl ZINC000302755726 385016584 /nfs/dbraw/zinc/01/65/84/385016584.db2.gz INXNFYSGBNOQSI-ZCFIWIBFSA-N 0 0 231.639 0.076 10 0 BCAERN COC(=O)[C@H](O)CNc1cncc(Cl)n1 ZINC000302790842 385020243 /nfs/dbraw/zinc/02/02/43/385020243.db2.gz AFOLMWMIOZOSEB-RXMQYKEDSA-N 0 0 231.639 0.076 10 0 BCAERN CC(C)c1nsc(N2CCO[C@H](CO)C2)n1 ZINC000086831464 385050841 /nfs/dbraw/zinc/05/08/41/385050841.db2.gz KYEWNMPSWZTDDW-QMMMGPOBSA-N 0 0 243.332 0.859 10 0 BCAERN Cc1nc(CNC(=O)N[C@H]2C[C@H]2C)no1 ZINC000176345162 385069558 /nfs/dbraw/zinc/06/95/58/385069558.db2.gz BVRSBWYKDUBQDB-VDTYLAMSSA-N 0 0 210.237 0.586 10 0 BCAERN CC(C)(C)c1nnsc1CS(N)(=O)=O ZINC000156954310 385026378 /nfs/dbraw/zinc/02/63/78/385026378.db2.gz WBNGHUXHIKAQQC-UHFFFAOYSA-N 0 0 235.334 0.624 10 0 BCAERN Cc1cncc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000176159433 385028723 /nfs/dbraw/zinc/02/87/23/385028723.db2.gz DJINTXLOMAUUSV-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN C[C@H](CCCO)[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000058826906 385029174 /nfs/dbraw/zinc/02/91/74/385029174.db2.gz CZCBJUQOZKVRRB-ZJUUUORDSA-N 0 0 215.293 0.944 10 0 BCAERN COC(=O)c1ccoc1CSC[C@H](O)CO ZINC000086660220 385035952 /nfs/dbraw/zinc/03/59/52/385035952.db2.gz BZYNHWVCTIGSIG-SSDOTTSWSA-N 0 0 246.284 0.653 10 0 BCAERN C[C@@H](CN1CCn2ccnc2C1)C(=O)[O-] ZINC000062253772 385110577 /nfs/dbraw/zinc/11/05/77/385110577.db2.gz ZDJVWXBQAVGGMD-QMMMGPOBSA-N 0 0 209.249 0.419 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccnc(Cl)c1 ZINC000234231620 385119901 /nfs/dbraw/zinc/11/99/01/385119901.db2.gz YNCIOECYFBOOFZ-UHFFFAOYSA-N 0 0 235.696 0.953 10 0 BCAERN CCO[C@]1(C(=O)NCC(C)(C)O)CCOC1 ZINC000401649995 385132037 /nfs/dbraw/zinc/13/20/37/385132037.db2.gz OYTGVFXSIAEETR-LLVKDONJSA-N 0 0 231.292 0.069 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCC1 ZINC000060633463 385094805 /nfs/dbraw/zinc/09/48/05/385094805.db2.gz JXKDQAJKLDDYNY-MRVPVSSYSA-N 0 0 222.244 0.630 10 0 BCAERN CC[C@H](NC(=O)c1ccc(C)cc1O)C(N)=O ZINC000291688217 385183766 /nfs/dbraw/zinc/18/37/66/385183766.db2.gz MITNWWDHMGJSDX-VIFPVBQESA-N 0 0 236.271 0.694 10 0 BCAERN Cn1cc([C@H]2CCCN2Cc2ncnn2C)cn1 ZINC000177118422 385185824 /nfs/dbraw/zinc/18/58/24/385185824.db2.gz VCJLGJYPLHMNCY-LLVKDONJSA-N 0 0 246.318 0.886 10 0 BCAERN Cc1cnc(CN2CCCNC(=O)[C@H]2C)o1 ZINC000189308145 385142896 /nfs/dbraw/zinc/14/28/96/385142896.db2.gz VIYREGRLBCEQTG-SECBINFHSA-N 0 0 223.276 0.693 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H]2CCOC2)CCOC1 ZINC000401654958 385148006 /nfs/dbraw/zinc/14/80/06/385148006.db2.gz RJHGUISBPLKDKY-MWLCHTKSSA-N 0 0 229.276 0.087 10 0 BCAERN COC[C@@H](O)CN(C)c1cncc(Cl)n1 ZINC000043538290 385162719 /nfs/dbraw/zinc/16/27/19/385162719.db2.gz YTZBEVNVLDKGRU-ZETCQYMHSA-N 0 0 231.683 0.574 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H]2C[C@H]2C)CCOC1 ZINC000401666902 385177844 /nfs/dbraw/zinc/17/78/44/385177844.db2.gz XSLBLQSQGCLESV-JFGNBEQYSA-N 0 0 227.304 0.954 10 0 BCAERN CCO[C@]1(C(=O)NCC2CC2)CCOC1 ZINC000401692422 385236761 /nfs/dbraw/zinc/23/67/61/385236761.db2.gz RMHCKJYHDIQEOM-LLVKDONJSA-N 0 0 213.277 0.708 10 0 BCAERN c1nc2n(n1)C[C@@H](Nc1cnccn1)CC2 ZINC000108947881 385246862 /nfs/dbraw/zinc/24/68/62/385246862.db2.gz OQOKROVBUFHXKT-QMMMGPOBSA-N 0 0 216.248 0.495 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)NC2CCC2)C1 ZINC000336356981 385250873 /nfs/dbraw/zinc/25/08/73/385250873.db2.gz KLSSPOWJMXDSIC-UWVGGRQHSA-N 0 0 228.292 0.330 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000157934922 385310493 /nfs/dbraw/zinc/31/04/93/385310493.db2.gz KORLCMMAHJUJIG-VHSXEESVSA-N 0 0 224.304 0.627 10 0 BCAERN Cc1ccc(NC(=O)[C@@H]2COCCN2)cn1 ZINC000164831611 385311883 /nfs/dbraw/zinc/31/18/83/385311883.db2.gz TZLGDTFZEMVBPU-JTQLQIEISA-N 0 0 221.260 0.317 10 0 BCAERN Cc1nnc(CN2CC[C@H](CCO)C2)[nH]1 ZINC000308962502 385314645 /nfs/dbraw/zinc/31/46/45/385314645.db2.gz GVLNMUXYQRMOMI-SECBINFHSA-N 0 0 210.281 0.317 10 0 BCAERN Cc1ocnc1C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177592157 385263346 /nfs/dbraw/zinc/26/33/46/385263346.db2.gz WKVQDCYKYCZEOF-MRVPVSSYSA-N 0 0 247.258 0.839 10 0 BCAERN CC(C)C(=O)N[C@H]1CCCn2ncnc21 ZINC000177609795 385265982 /nfs/dbraw/zinc/26/59/82/385265982.db2.gz QCIHPYZANGRQRP-QMMMGPOBSA-N 0 0 208.265 0.885 10 0 BCAERN CC(=O)N1CCO[C@H](Cn2nc(C)cc2C)C1 ZINC000110903864 385267167 /nfs/dbraw/zinc/26/71/67/385267167.db2.gz VESSUKIZQGKNFE-LBPRGKRZSA-N 0 0 237.303 0.747 10 0 BCAERN COC(=O)[C@H]1CC(c2cccnc2)=NO1 ZINC000033887042 385269722 /nfs/dbraw/zinc/26/97/22/385269722.db2.gz HTUHAFLQGOFGMS-SECBINFHSA-N 0 0 206.201 0.748 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H]2CCSC2)CCOC1 ZINC000401703513 385272459 /nfs/dbraw/zinc/27/24/59/385272459.db2.gz FNJDNFKDBLYCLQ-ONGXEEELSA-N 0 0 245.344 0.804 10 0 BCAERN Cc1cnn([C@@H]2CCC[N@H+](CCO)C2)c1 ZINC000177713453 385276366 /nfs/dbraw/zinc/27/63/66/385276366.db2.gz MXYFOESACWFZMH-LLVKDONJSA-N 0 0 209.293 0.821 10 0 BCAERN O=C([O-])c1coc(CN2CC[NH2+]CC2)c1 ZINC000051330487 385283932 /nfs/dbraw/zinc/28/39/32/385283932.db2.gz YRDVOAUCRAGQMM-UHFFFAOYSA-N 0 0 210.233 0.383 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCCC12CCC2 ZINC000335826507 385284220 /nfs/dbraw/zinc/28/42/20/385284220.db2.gz XSRCGYDLLFGGHB-MRVPVSSYSA-N 0 0 225.292 0.588 10 0 BCAERN COC(=O)c1cnn2ccc(C=O)cc12 ZINC000082380727 385388979 /nfs/dbraw/zinc/38/89/79/385388979.db2.gz AHPBXOYVKDTSQN-UHFFFAOYSA-N 0 0 204.185 0.933 10 0 BCAERN NC(=O)c1ccc(NCCC2=CCOCC2)nn1 ZINC000158117253 385346932 /nfs/dbraw/zinc/34/69/32/385346932.db2.gz UMXWBWJRYFWRDR-UHFFFAOYSA-N 0 0 248.286 0.724 10 0 BCAERN Cc1cnn(CCNC(=O)N[C@@H]2CCOC2)c1 ZINC000179219312 385371501 /nfs/dbraw/zinc/37/15/01/385371501.db2.gz ZUYWJGINIUPQTH-SNVBAGLBSA-N 0 0 238.291 0.280 10 0 BCAERN [NH3+][C@@H]1CCN(c2cccc(C(=O)[O-])n2)C1 ZINC000051067472 385380926 /nfs/dbraw/zinc/38/09/26/385380926.db2.gz VOYHWXMLSHNMES-SSDOTTSWSA-N 0 0 207.233 0.317 10 0 BCAERN CC[NH2+][C@@]1(C(=O)[O-])CCN(C)[C@H](C)C1 ZINC000156489918 385455427 /nfs/dbraw/zinc/45/54/27/385455427.db2.gz JIFRIXMTUPPWQO-SCZZXKLOSA-N 0 0 200.282 0.533 10 0 BCAERN CS(=O)(=O)Nc1cc(N)c(F)cc1F ZINC000036743503 385469384 /nfs/dbraw/zinc/46/93/84/385469384.db2.gz PSBOIYCQCPCTQR-UHFFFAOYSA-N 0 0 222.216 0.919 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)Nc1nc(C)no1 ZINC000171389241 385481131 /nfs/dbraw/zinc/48/11/31/385481131.db2.gz HTCXXIVVWYUROH-RITPCOANSA-N 0 0 225.204 0.126 10 0 BCAERN Cc1nnsc1C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000257671421 385485319 /nfs/dbraw/zinc/48/53/19/385485319.db2.gz MIDSQLRVBXCEAJ-SSDOTTSWSA-N 0 0 227.289 0.753 10 0 BCAERN CC(=O)CN1CCCNC(=O)[C@H]1CC(C)C ZINC000257794188 385496423 /nfs/dbraw/zinc/49/64/23/385496423.db2.gz RTCRBTGOPNANSC-LLVKDONJSA-N 0 0 226.320 0.812 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H](C)C2CC2)C1 ZINC000309264034 385503572 /nfs/dbraw/zinc/50/35/72/385503572.db2.gz IWTRCDQEPUZQNR-JMJZKYOTSA-N 0 0 227.304 0.641 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2ccn(C)n2)C1 ZINC000309264132 385503894 /nfs/dbraw/zinc/50/38/94/385503894.db2.gz IZRABNNFOPOEQA-MNOVXSKESA-N 0 0 225.292 0.002 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2ccn(C)n2)C1 ZINC000309264131 385504630 /nfs/dbraw/zinc/50/46/30/385504630.db2.gz IZRABNNFOPOEQA-GHMZBOCLSA-N 0 0 225.292 0.002 10 0 BCAERN C[C@H](NCc1nccc(N)n1)[C@H]1CCCO1 ZINC000183117369 385508808 /nfs/dbraw/zinc/50/88/08/385508808.db2.gz HGCROYOHFAGRBN-DTWKUNHWSA-N 0 0 222.292 0.716 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000282179865 385515748 /nfs/dbraw/zinc/51/57/48/385515748.db2.gz MXDYENYXIYEIFJ-VXNVDRBHSA-N 0 0 236.275 0.115 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc[nH]c1=O ZINC000282229818 385525997 /nfs/dbraw/zinc/52/59/97/385525997.db2.gz QYFZHRWCDGWNQZ-IONNQARKSA-N 0 0 249.270 0.184 10 0 BCAERN CC[C@H](Nc1nc([C@@H](C)OC)ns1)C(N)=O ZINC000309468911 385599152 /nfs/dbraw/zinc/59/91/52/385599152.db2.gz QCTQUTVRUFOQDO-RITPCOANSA-N 0 0 244.320 0.921 10 0 BCAERN Cc1nnc(NC[C@H](C)N2CCOCC2)o1 ZINC000309470930 385599207 /nfs/dbraw/zinc/59/92/07/385599207.db2.gz QYIIFONEXVIBBH-QMMMGPOBSA-N 0 0 226.280 0.511 10 0 BCAERN COC[C@H]1CCN1Cc1nccc(N)n1 ZINC000293468308 385612858 /nfs/dbraw/zinc/61/28/58/385612858.db2.gz DVXSASRBDRVPIS-MRVPVSSYSA-N 0 0 208.265 0.280 10 0 BCAERN CCCn1nnc2c1nc(Cl)nc2N ZINC000253577241 385683867 /nfs/dbraw/zinc/68/38/67/385683867.db2.gz WVACOXTYRPWBQC-UHFFFAOYSA-N 0 0 212.644 0.867 10 0 BCAERN NN(Cc1ccccn1)c1ncccn1 ZINC000253574213 385684573 /nfs/dbraw/zinc/68/45/73/385684573.db2.gz SHPUXFDZKUMDJS-UHFFFAOYSA-N 0 0 201.233 0.752 10 0 BCAERN CCOC(=O)[C@H]1C[C@H]2CCN(C(C)=O)C[C@@H]2N1 ZINC000211654110 385689383 /nfs/dbraw/zinc/68/93/83/385689383.db2.gz ULFICFIHBQPZON-MXWKQRLJSA-N 0 0 240.303 0.148 10 0 BCAERN CCN(C[C@@]1(C)O[C@@H](C)CC1=O)C(C)=O ZINC000211852660 385698832 /nfs/dbraw/zinc/69/88/32/385698832.db2.gz KKHIQUZPUUVUHI-GZMMTYOYSA-N 0 0 213.277 0.991 10 0 BCAERN CSCC(=O)N1CCC[C@H](O)[C@H]1C ZINC000307249983 385669541 /nfs/dbraw/zinc/66/95/41/385669541.db2.gz PCQKKFANPUMMSV-SFYZADRCSA-N 0 0 203.307 0.721 10 0 BCAERN CC[C@H](NC(=O)c1ccccc1O)C(N)=O ZINC000291835160 385736830 /nfs/dbraw/zinc/73/68/30/385736830.db2.gz ZZAWKACDLCPDIR-QMMMGPOBSA-N 0 0 222.244 0.386 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccccc2CCO)C1 ZINC000616635891 385818377 /nfs/dbraw/zinc/81/83/77/385818377.db2.gz XNKQAMBHPCXAQN-AWEZNQCLSA-N 0 0 248.326 0.714 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCc3ncnn3C2)o1 ZINC000112651946 385842163 /nfs/dbraw/zinc/84/21/63/385842163.db2.gz ANPABMPJFDGVTL-SECBINFHSA-N 0 0 246.270 0.924 10 0 BCAERN CCCOCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000222245688 385847288 /nfs/dbraw/zinc/84/72/88/385847288.db2.gz KHWLLWWYKCLVFK-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN COC[C@H](C)C(=O)NCC1(C)COC1 ZINC000112616769 385847933 /nfs/dbraw/zinc/84/79/33/385847933.db2.gz ZAQWTFWWZCGVEE-QMMMGPOBSA-N 0 0 201.266 0.422 10 0 BCAERN C[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCS1(=O)=O ZINC000307312426 385849606 /nfs/dbraw/zinc/84/96/06/385849606.db2.gz RWNXTASINOUZGQ-WHFBIAKZSA-N 0 0 245.222 0.241 10 0 BCAERN Cc1ncc(Br)c(NCCO)n1 ZINC000307095835 385904653 /nfs/dbraw/zinc/90/46/53/385904653.db2.gz OYPIWMHUGJBTKS-UHFFFAOYSA-N 0 0 232.081 0.952 10 0 BCAERN C[C@@H]1CC[C@]2(CS1)NC(=O)NC2=O ZINC000575535347 385905342 /nfs/dbraw/zinc/90/53/42/385905342.db2.gz TVXIZZBQOAJRKK-SVGQVSJJSA-N 0 0 200.263 0.480 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000285429463 385923973 /nfs/dbraw/zinc/92/39/73/385923973.db2.gz XQYIHKLBSZVWEH-RKDXNWHRSA-N 0 0 238.291 0.096 10 0 BCAERN OCC[N@@H+]1CC[C@H](c2ccccc2CO)C1 ZINC000616613604 385862284 /nfs/dbraw/zinc/86/22/84/385862284.db2.gz MGDWCPKQEVBUFK-NSHDSACASA-N 0 0 221.300 0.961 10 0 BCAERN Cc1c(C[NH3+])cnn1Cc1csnn1 ZINC000307127982 385928437 /nfs/dbraw/zinc/92/84/37/385928437.db2.gz OLNYKWQXJAJMBY-UHFFFAOYSA-N 0 0 209.278 0.550 10 0 BCAERN C[C@@H](NC(=O)N1CCOCC1)[C@@H]1CCCO1 ZINC000071876750 385882574 /nfs/dbraw/zinc/88/25/74/385882574.db2.gz BTHPWXIQKXZOPW-ZJUUUORDSA-N 0 0 228.292 0.596 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000165987135 385946823 /nfs/dbraw/zinc/94/68/23/385946823.db2.gz IDQYDAWZPOOMJE-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H](Nc1ccnc(Cl)n1)C(N)=O ZINC000051849544 385957020 /nfs/dbraw/zinc/95/70/20/385957020.db2.gz SENPVGZXDNDGOH-SCSAIBSYSA-N 0 0 200.629 0.416 10 0 BCAERN CC[C@H](Nc1nc(C)cc(C)n1)C(N)=O ZINC000309098113 385958716 /nfs/dbraw/zinc/95/87/16/385958716.db2.gz FPSXITMUNHXJRY-QMMMGPOBSA-N 0 0 208.265 0.769 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccnc(Cl)n1 ZINC000051850361 386030671 /nfs/dbraw/zinc/03/06/71/386030671.db2.gz YCSBJVAGKNMOQZ-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN Cc1ccnc(CN[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000440963367 386301902 /nfs/dbraw/zinc/30/19/02/386301902.db2.gz UDYQRPQSAKHPQZ-ZJUUUORDSA-N 0 0 234.303 0.542 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccccn2)CCOC1 ZINC000276432637 386320883 /nfs/dbraw/zinc/32/08/83/386320883.db2.gz LELBUIAVTGTBAC-NSHDSACASA-N 0 0 222.244 0.826 10 0 BCAERN COC(=O)c1c(=O)n2ccnc2[nH]c1C(C)C ZINC000521400374 386447070 /nfs/dbraw/zinc/44/70/70/386447070.db2.gz KEFNIPZPMWGFLO-UHFFFAOYSA-N 0 0 235.243 0.933 10 0 BCAERN CNNCc1cc(Br)nn1C ZINC000575599351 386394824 /nfs/dbraw/zinc/39/48/24/386394824.db2.gz LBAHENDAMLWVGV-UHFFFAOYSA-N 0 0 219.086 0.407 10 0 BCAERN CCOC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](C)COC ZINC000184734534 386429460 /nfs/dbraw/zinc/42/94/60/386429460.db2.gz GDMAUHGRDCWDHL-IVZWLZJFSA-N 0 0 245.319 0.973 10 0 BCAERN CC(C)[N@H+]1C[C@H](NC(=O)C(C)(C)O)[C@@H](C)C1 ZINC000191842289 386477418 /nfs/dbraw/zinc/47/74/18/386477418.db2.gz FDVJPLIEWWQZJD-UWVGGRQHSA-N 0 0 228.336 0.602 10 0 BCAERN O=C(OCC(F)(F)F)c1c[nH]c(=O)[nH]c1=O ZINC000299889559 386498562 /nfs/dbraw/zinc/49/85/62/386498562.db2.gz KZVZDGDHAAAMLC-UHFFFAOYSA-N 0 0 238.121 0.607 10 0 BCAERN C[NH+](C)CCn1c(=O)c(C(=O)[O-])c[nH]c1=S ZINC000100101163 386506826 /nfs/dbraw/zinc/50/68/26/386506826.db2.gz XZTNPXATEXJSGZ-UHFFFAOYSA-N 0 0 243.288 0.166 10 0 BCAERN CC(C)(C(=O)N1CCO[C@@H](CO)C1)C(F)F ZINC000335412973 386577237 /nfs/dbraw/zinc/57/72/37/386577237.db2.gz NPJOPJLBPRSEEP-SSDOTTSWSA-N 0 0 237.246 0.497 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCCC[C@@H]2O)nn1 ZINC000289846021 386579598 /nfs/dbraw/zinc/57/95/98/386579598.db2.gz UULUGFBPCDFUMO-WPRPVWTQSA-N 0 0 238.291 0.096 10 0 BCAERN Cc1cn(CC(N)=O)cc(Br)c1=O ZINC000307428068 386650654 /nfs/dbraw/zinc/65/06/54/386650654.db2.gz AAGFTHFLDPAJMD-UHFFFAOYSA-N 0 0 245.076 0.405 10 0 BCAERN COC(=O)[C@H](NC[C@H](O)C(C)(C)C)C1CC1 ZINC000336757522 386603215 /nfs/dbraw/zinc/60/32/15/386603215.db2.gz HRZLQRSSPQUNFR-VHSXEESVSA-N 0 0 229.320 0.935 10 0 BCAERN C[C@H]1CSC[C@]12NC(=S)NC2=O ZINC000307469055 386677002 /nfs/dbraw/zinc/67/70/02/386677002.db2.gz NVBAARZOQQJTEP-FFWSUHOLSA-N 0 0 202.304 0.524 10 0 BCAERN C[C@H]1SCC[C@@H]1N1CN[C@@H](C)C1=O ZINC000307583660 386737358 /nfs/dbraw/zinc/73/73/58/386737358.db2.gz ZKKSURRTVAOVNW-RNJXMRFFSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@H](CO)NC(=O)c1sccc1N ZINC000040303468 386715217 /nfs/dbraw/zinc/71/52/17/386715217.db2.gz MHBHTWLECULHOU-RXMQYKEDSA-N 0 0 200.263 0.441 10 0 BCAERN O[C@@H]1CNCc2c(Br)cnn2C1 ZINC000307549564 386717430 /nfs/dbraw/zinc/71/74/30/386717430.db2.gz PVQMKSQTGGFLHN-RXMQYKEDSA-N 0 0 232.081 0.110 10 0 BCAERN CC/C=C(\C)C(=O)N1CCO[C@H](CO)C1 ZINC000269200694 386727796 /nfs/dbraw/zinc/72/77/96/386727796.db2.gz RFUMCQVQFJAQKV-LLGDCAAFSA-N 0 0 213.277 0.562 10 0 BCAERN C[C@H]1C[C@@H](O)CN1C(=O)N[C@H]1CCO[C@H]1C ZINC000349642504 386895240 /nfs/dbraw/zinc/89/52/40/386895240.db2.gz BNEQDZPKSKVOPE-QEYWKRMJSA-N 0 0 228.292 0.329 10 0 BCAERN C/C=C/C=C\C(=O)N1CCO[C@H](CO)C1 ZINC000211552759 386895252 /nfs/dbraw/zinc/89/52/52/386895252.db2.gz IRGHIAUDWGIFJJ-WZKPRXTQSA-N 0 0 211.261 0.338 10 0 BCAERN CO[C@@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 ZINC000301790747 386879320 /nfs/dbraw/zinc/87/93/20/386879320.db2.gz RDDBEGXPZUVGNI-RKDXNWHRSA-N 0 0 248.290 0.889 10 0 BCAERN CC[C@@H](C)[C@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000301825913 386882427 /nfs/dbraw/zinc/88/24/27/386882427.db2.gz IZTPOLNNTFBQTA-SVRRBLITSA-N 0 0 248.290 0.665 10 0 BCAERN Nc1nc(N)c2nc(Br)cnc2n1 ZINC000141143753 386994389 /nfs/dbraw/zinc/99/43/89/386994389.db2.gz JBCMGPUGHFLRJT-UHFFFAOYSA-N 0 0 241.052 0.347 10 0 BCAERN [NH3+]Cc1c[n-]n(Cc2ccccc2)c1=O ZINC000575575718 387005925 /nfs/dbraw/zinc/00/59/25/387005925.db2.gz DQPQLTVNWAWUPG-SNVBAGLBSA-N 0 0 203.245 0.590 10 0 BCAERN O=C1NCC[C@H]1n1ccc(Br)n1 ZINC000575577198 387036121 /nfs/dbraw/zinc/03/61/21/387036121.db2.gz GUBJMOKGBCRLNI-RXMQYKEDSA-N 0 0 230.065 0.707 10 0 BCAERN NS(=O)(=O)C[C@@H]1CC12CCOCC2 ZINC000575459716 387037432 /nfs/dbraw/zinc/03/74/32/387037432.db2.gz IWFNSWDRHOGPGF-ZETCQYMHSA-N 0 0 205.279 0.092 10 0 BCAERN O=C1NCCN1Cc1nnc(Cl)s1 ZINC000575463509 387043689 /nfs/dbraw/zinc/04/36/89/387043689.db2.gz QVUQCYYSWUDWLS-UHFFFAOYSA-N 0 0 218.669 0.717 10 0 BCAERN Nc1nc(N)c2nc(Cl)c(Cl)nc2n1 ZINC000306496321 387056908 /nfs/dbraw/zinc/05/69/08/387056908.db2.gz XJKQKPQISMARET-UHFFFAOYSA-N 0 0 231.046 0.891 10 0 BCAERN Cn1nc(Br)cc1[C@H]1CC(=O)NN1 ZINC000575576722 387029208 /nfs/dbraw/zinc/02/92/08/387029208.db2.gz NVQFZBSEBXYNRO-SCSAIBSYSA-N 0 0 245.080 0.248 10 0 BCAERN NNCc1ncsc1Br ZINC000575577057 387029257 /nfs/dbraw/zinc/02/92/57/387029257.db2.gz DAWSZLPHVFIYNM-UHFFFAOYSA-N 0 0 208.084 0.869 10 0 BCAERN O[C@@H](c1cncs1)[C@@H]1COCCN1 ZINC000575467003 387077325 /nfs/dbraw/zinc/07/73/25/387077325.db2.gz KFLDWMVKRRADGO-POYBYMJQSA-N 0 0 200.263 0.165 10 0 BCAERN N[C@@]1(c2ccsn2)CCS(=O)(=O)C1 ZINC000575469853 387084232 /nfs/dbraw/zinc/08/42/32/387084232.db2.gz WAKCKCZNTPOMAO-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN Clc1nnc(Cn2ccnn2)s1 ZINC000575468696 387087602 /nfs/dbraw/zinc/08/76/02/387087602.db2.gz JSVOOWQLFVMKDY-UHFFFAOYSA-N 0 0 201.642 0.831 10 0 BCAERN Cc1cnc(N2CC[C@H](N3CCOCC3)C2)nc1 ZINC000127345080 387100667 /nfs/dbraw/zinc/10/06/67/387100667.db2.gz STLNNPXTHNMBKE-LBPRGKRZSA-N 0 0 248.330 0.696 10 0 BCAERN COC[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000112942114 387112717 /nfs/dbraw/zinc/11/27/17/387112717.db2.gz LMYQQFUYGFZLLF-ZJUUUORDSA-N 0 0 240.303 0.008 10 0 BCAERN O=C(NC(CO)CO)[C@H]1C[C@@H]1C1CCCCC1 ZINC000119617716 387141860 /nfs/dbraw/zinc/14/18/60/387141860.db2.gz YNKSAUXVARMSMO-NEPJUHHUSA-N 0 0 241.331 0.672 10 0 BCAERN C[C@H]1CN[C@@H](c2ccc(F)cc2)C(=O)N1 ZINC000108319569 387154123 /nfs/dbraw/zinc/15/41/23/387154123.db2.gz BKQJMUPISSYQPW-XVKPBYJWSA-N 0 0 208.236 0.975 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)OC1CCC1 ZINC000393307551 387154605 /nfs/dbraw/zinc/15/46/05/387154605.db2.gz ABVSAIHDMIZVFR-CBAPKCEASA-N 0 0 226.276 0.932 10 0 BCAERN C[C@H]1CN[C@@H](c2cccc(F)c2)C(=O)N1 ZINC000108319557 387155081 /nfs/dbraw/zinc/15/50/81/387155081.db2.gz VLMFSFCOASKLLN-XVKPBYJWSA-N 0 0 208.236 0.975 10 0 BCAERN Brc1nc2n(n1)CCNC2 ZINC000095642669 387155532 /nfs/dbraw/zinc/15/55/32/387155532.db2.gz BNVAZAPQPSGAOX-UHFFFAOYSA-N 0 0 203.043 0.144 10 0 BCAERN CC(C)[C@@H](O)CC(=O)N[C@@H]1CCCC[C@H]1O ZINC000187071242 387156019 /nfs/dbraw/zinc/15/60/19/387156019.db2.gz JFBKLHCEGJWOIQ-MXWKQRLJSA-N 0 0 229.320 0.813 10 0 BCAERN COc1c(C[C@H]2CCC(=O)N2)c(C)nn1C ZINC000166699467 387156248 /nfs/dbraw/zinc/15/62/48/387156248.db2.gz XJVPOSAVAHBUNH-MRVPVSSYSA-N 0 0 223.276 0.558 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1nccs1 ZINC000575587235 387157099 /nfs/dbraw/zinc/15/70/99/387157099.db2.gz CVQWMAUKTKVNKP-BQBZGAKWSA-N 0 0 200.263 0.705 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1ccc(OC)nc1 ZINC000158313359 387157582 /nfs/dbraw/zinc/15/75/82/387157582.db2.gz DPJSOYYQOQLKPS-NXEZZACHSA-N 0 0 240.259 0.014 10 0 BCAERN CCCS(=O)(=O)N1[C@@H]2OCCC[C@@H]21 ZINC000536951417 387164013 /nfs/dbraw/zinc/16/40/13/387164013.db2.gz VJYLBLDCPMQXFH-ZQTLJVIJSA-N 0 0 205.279 0.547 10 0 BCAERN CCc1noc(C[C@]2(O)CO[C@@H](C)C2)n1 ZINC000536952447 387164602 /nfs/dbraw/zinc/16/46/02/387164602.db2.gz CESFVTWMDRWOEN-XVKPBYJWSA-N 0 0 212.249 0.714 10 0 BCAERN CCc1noc(C[C@@]2(O)CO[C@H](C)C2)n1 ZINC000536952438 387165958 /nfs/dbraw/zinc/16/59/58/387165958.db2.gz CESFVTWMDRWOEN-GMSGAONNSA-N 0 0 212.249 0.714 10 0 BCAERN CCCN(CC)[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000536957474 387170637 /nfs/dbraw/zinc/17/06/37/387170637.db2.gz DQLRCEZNWXXNOG-ZJUUUORDSA-N 0 0 214.309 0.781 10 0 BCAERN CO[C@H]1C[C@H](n2c(=O)[nH][nH]c2=S)C1 ZINC000575585288 387141124 /nfs/dbraw/zinc/14/11/24/387141124.db2.gz HVQIZXXIRLJXKM-URHBZAFASA-N 0 0 201.251 0.622 10 0 BCAERN Cc1ncc([C@H]2NC(=S)NC2=O)s1 ZINC000306487130 387211387 /nfs/dbraw/zinc/21/13/87/387211387.db2.gz SZFWAZVLNFILQW-RXMQYKEDSA-N 0 0 213.287 0.908 10 0 BCAERN O=C([C@H]1CCOC1)N1CC(n2cccn2)C1 ZINC000360262766 387252871 /nfs/dbraw/zinc/25/28/71/387252871.db2.gz VBOYESSDFIFVNM-VIFPVBQESA-N 0 0 221.260 0.303 10 0 BCAERN COC[C@H](C)C(=O)NCC1(C(=O)OC)CC1 ZINC000187873154 387217204 /nfs/dbraw/zinc/21/72/04/387217204.db2.gz LXUJEAPZZLGIQR-QMMMGPOBSA-N 0 0 229.276 0.338 10 0 BCAERN O=C(NC1(C(F)F)CC1)[C@@H]1CNC(=O)C1 ZINC000336395480 387224976 /nfs/dbraw/zinc/22/49/76/387224976.db2.gz HKOCLXHGUUULSM-YFKPBYRVSA-N 0 0 218.203 0.036 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)NCC1CC1 ZINC000336423470 387253401 /nfs/dbraw/zinc/25/34/01/387253401.db2.gz KJEBXNWZONRHNB-IONNQARKSA-N 0 0 225.292 0.363 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCCCOCCO ZINC000230171550 387239654 /nfs/dbraw/zinc/23/96/54/387239654.db2.gz SYZZEEBIHHJMND-QWRGUYRKSA-N 0 0 229.320 0.938 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cccs2)C1 ZINC000284926296 387241002 /nfs/dbraw/zinc/24/10/02/387241002.db2.gz URKFHXPFYQLKCK-DTWKUNHWSA-N 0 0 241.312 0.970 10 0 BCAERN Cc1ccoc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000292067780 387246539 /nfs/dbraw/zinc/24/65/39/387246539.db2.gz ICQOQYRXVGURTB-QMMMGPOBSA-N 0 0 222.244 0.340 10 0 BCAERN CC(C)[N@H+](C)CC(=O)N1CCCNC(=O)[C@H]1C ZINC000188069068 387247841 /nfs/dbraw/zinc/24/78/41/387247841.db2.gz JZLCTNCCYPGLNG-SNVBAGLBSA-N 0 0 241.335 0.064 10 0 BCAERN O=C(C1CC=CC1)N1C[C@H](F)C[C@@H]1CO ZINC000336424694 387255266 /nfs/dbraw/zinc/25/52/66/387255266.db2.gz JWUSUNWJGCVRFE-NXEZZACHSA-N 0 0 213.252 0.884 10 0 BCAERN CC/C=C(\C)C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000285308567 387257611 /nfs/dbraw/zinc/25/76/11/387257611.db2.gz JZKOBXWCETYBKJ-LHXVZLOVSA-N 0 0 240.303 0.182 10 0 BCAERN C[C@H]1N[C@@H](C)N(CC2CSC2)C1=O ZINC000575490325 387263850 /nfs/dbraw/zinc/26/38/50/387263850.db2.gz KIBKCUSECOHXOR-RNFRBKRXSA-N 0 0 200.307 0.516 10 0 BCAERN CO[C@H](C)CN(C(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000353894885 387291614 /nfs/dbraw/zinc/29/16/14/387291614.db2.gz KESCMXZQFSHTMS-NXEZZACHSA-N 0 0 242.319 0.394 10 0 BCAERN CCCCS(=O)(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000392863525 387293422 /nfs/dbraw/zinc/29/34/22/387293422.db2.gz FREMZYFMVLNJKR-IUCAKERBSA-N 0 0 248.348 0.373 10 0 BCAERN CCCCS(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000392863526 387294138 /nfs/dbraw/zinc/29/41/38/387294138.db2.gz FREMZYFMVLNJKR-RKDXNWHRSA-N 0 0 248.348 0.373 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NCC(=O)OC(C)(C)C ZINC000392936575 387303433 /nfs/dbraw/zinc/30/34/33/387303433.db2.gz RUMLCALKQOVDEG-DTWKUNHWSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H](NC(=O)CNC(N)=O)c1cccs1 ZINC000192714122 387359148 /nfs/dbraw/zinc/35/91/48/387359148.db2.gz FWWQJKHIOGJHCH-LURJTMIESA-N 0 0 227.289 0.594 10 0 BCAERN CCOC(=O)Cc1ccc2nncn2n1 ZINC000575601186 387360935 /nfs/dbraw/zinc/36/09/35/387360935.db2.gz NAPCWWUDQRZIHX-UHFFFAOYSA-N 0 0 206.205 0.230 10 0 BCAERN NC(=O)c1c(O)cc(Br)cc1O ZINC000575684326 387363113 /nfs/dbraw/zinc/36/31/13/387363113.db2.gz APJMPWJHTZMBBR-UHFFFAOYSA-N 0 0 232.033 0.959 10 0 BCAERN [NH3+][C@]1([C@H](O)c2cscn2)CCOC1 ZINC000575506358 387373647 /nfs/dbraw/zinc/37/36/47/387373647.db2.gz ZZFGMJRAVSJXPI-HTQZYQBOSA-N 0 0 200.263 0.294 10 0 BCAERN CC(C)=CC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000303148933 387325188 /nfs/dbraw/zinc/32/51/88/387325188.db2.gz UJDKOTVRDRHVIS-LBPRGKRZSA-N 0 0 238.331 0.886 10 0 BCAERN Cc1cnn(C)c1C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000286428666 387328097 /nfs/dbraw/zinc/32/80/97/387328097.db2.gz ISPAZWHKUNIVJC-LLVKDONJSA-N 0 0 238.335 0.149 10 0 BCAERN C[C@](O)(C(N)=O)c1ccc(Cl)cn1 ZINC000575499508 387340277 /nfs/dbraw/zinc/34/02/77/387340277.db2.gz MDGAKYDKCKJCBE-MRVPVSSYSA-N 0 0 200.625 0.428 10 0 BCAERN Cn1nc(Br)cc1C(N)=S ZINC000575501701 387346395 /nfs/dbraw/zinc/34/63/95/387346395.db2.gz DRDLBYYYRAGLJZ-UHFFFAOYSA-N 0 0 220.095 0.817 10 0 BCAERN CNC(=S)N1CC[C@H](C)O[C@@H](C)C1 ZINC000575500627 387351658 /nfs/dbraw/zinc/35/16/58/387351658.db2.gz VNMNVUYTOIXJHS-YUMQZZPRSA-N 0 0 202.323 0.990 10 0 BCAERN CONCc1cc(Br)nn1C ZINC000575599217 387351686 /nfs/dbraw/zinc/35/16/86/387351686.db2.gz BPSIYBFIQSJSDA-UHFFFAOYSA-N 0 0 220.070 0.834 10 0 BCAERN CN(C(N)N=N)[C@H]1CCCSCC1 ZINC000575516843 387424247 /nfs/dbraw/zinc/42/42/47/387424247.db2.gz ADHJTJMOKBSPAB-ZETCQYMHSA-N 0 0 202.327 0.602 10 0 BCAERN CN(O)S(=O)(=O)c1ccccc1F ZINC000306573000 387425816 /nfs/dbraw/zinc/42/58/16/387425816.db2.gz HWLRIRFDYBTODG-UHFFFAOYSA-N 0 0 205.210 0.835 10 0 BCAERN CCOC(=O)Cc1c(N)ccc(N)c1OC ZINC000575725179 387461715 /nfs/dbraw/zinc/46/17/15/387461715.db2.gz GDOUBAPKKCEDKP-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN C[C@H](Nc1cnn(C)c1Br)C(N)=O ZINC000575521828 387442205 /nfs/dbraw/zinc/44/22/05/387442205.db2.gz MYUVQQUNTCKPTQ-BYPYZUCNSA-N 0 0 247.096 0.468 10 0 BCAERN COC(=O)c1cccnc1CN1CCOCC1 ZINC000304176682 387444631 /nfs/dbraw/zinc/44/46/31/387444631.db2.gz NPZGXVNWZRIREZ-UHFFFAOYSA-N 0 0 236.271 0.700 10 0 BCAERN NC(=O)CSc1ccnc(Cl)n1 ZINC000300766675 387444880 /nfs/dbraw/zinc/44/48/80/387444880.db2.gz OWMQGYZSZSFGKG-UHFFFAOYSA-N 0 0 203.654 0.707 10 0 BCAERN CO[C@H]1COCCN(C(=O)c2cc(C)on2)C1 ZINC000077265669 387451033 /nfs/dbraw/zinc/45/10/33/387451033.db2.gz PUPNRBNDQKIKEJ-SECBINFHSA-N 0 0 240.259 0.470 10 0 BCAERN NC(=O)C(=O)Nc1ccc(Br)cn1 ZINC000306274525 387455771 /nfs/dbraw/zinc/45/57/71/387455771.db2.gz PMPUEIMWSKMRAR-UHFFFAOYSA-N 0 0 244.048 0.268 10 0 BCAERN CC[S@](=O)N1C[C@H](C)C(=O)[C@@H](C)C1 ZINC000575524131 387458786 /nfs/dbraw/zinc/45/87/86/387458786.db2.gz AQBJJQLZRFBVGB-UPFKWVMWSA-N 0 0 203.307 0.827 10 0 BCAERN CC[S@](=O)N1C[C@@H](C)C(=O)[C@H](C)C1 ZINC000575524130 387459608 /nfs/dbraw/zinc/45/96/08/387459608.db2.gz AQBJJQLZRFBVGB-RBDZCENOSA-N 0 0 203.307 0.827 10 0 BCAERN C[C@]1(O)CCC[C@]1(C)N1C[C@@H](O)CO1 ZINC000306268157 387403078 /nfs/dbraw/zinc/40/30/78/387403078.db2.gz IPQZRHOPBPDHMN-UTLUCORTSA-N 0 0 201.266 0.288 10 0 BCAERN Cn1c(=O)n2c(nc1=S)SCC2 ZINC000584658609 387505181 /nfs/dbraw/zinc/50/51/81/387505181.db2.gz ALVDFVRRIXLJRL-UHFFFAOYSA-N 0 0 201.276 0.417 10 0 BCAERN Cc1cc(CNC(=O)[C@@H]2CC(F)(F)CN2)[nH]n1 ZINC000648079649 387507275 /nfs/dbraw/zinc/50/72/75/387507275.db2.gz IJGPGIQVMCJUQF-QMMMGPOBSA-N 0 0 244.245 0.332 10 0 BCAERN Cc1cc(CNC(=O)[C@H]2CC(F)(F)CN2)[nH]n1 ZINC000648079648 387508716 /nfs/dbraw/zinc/50/87/16/387508716.db2.gz IJGPGIQVMCJUQF-MRVPVSSYSA-N 0 0 244.245 0.332 10 0 BCAERN CO[C@H](C(=O)N1C[C@H](O)CC[C@@H]1C)C1CC1 ZINC000422031045 387543770 /nfs/dbraw/zinc/54/37/70/387543770.db2.gz JXVROTBVGQSLHS-GDPRMGEGSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@H](NC(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000104778672 387523438 /nfs/dbraw/zinc/52/34/38/387523438.db2.gz ZBYZMUWUYPGKCW-ONGXEEELSA-N 0 0 241.335 0.415 10 0 BCAERN CCCCCNC(=O)NC[C@H]1CN(C)CCO1 ZINC000104778387 387523705 /nfs/dbraw/zinc/52/37/05/387523705.db2.gz LPQPGYNRMHHHMD-NSHDSACASA-N 0 0 243.351 0.806 10 0 BCAERN CCOCCNC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000084678606 387464024 /nfs/dbraw/zinc/46/40/24/387464024.db2.gz BJJXQZZPNFPCIX-QWRGUYRKSA-N 0 0 244.335 0.248 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000575536923 387585838 /nfs/dbraw/zinc/58/58/38/387585838.db2.gz BDCVABCWVQUYHG-PRJMDXOYSA-N 0 0 202.275 0.646 10 0 BCAERN CC[C@@H](NC(=O)c1cnccc1C)C(N)=O ZINC000362258938 387590712 /nfs/dbraw/zinc/59/07/12/387590712.db2.gz CSEZCNVTEBRRPF-SECBINFHSA-N 0 0 221.260 0.384 10 0 BCAERN CC[C@@H](NC(=O)C12CCC(CC1)C2)C(N)=O ZINC000362258773 387590838 /nfs/dbraw/zinc/59/08/38/387590838.db2.gz BSVIQAIPRUVYQP-NBBOBHDQSA-N 0 0 224.304 0.947 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@@H]1CCCSC1 ZINC000306346148 387592184 /nfs/dbraw/zinc/59/21/84/387592184.db2.gz ASKSGWRSVOICKD-RITPCOANSA-N 0 0 216.331 0.914 10 0 BCAERN NC(=O)[C@@H](N)c1ccsc1Br ZINC000575542682 387592337 /nfs/dbraw/zinc/59/23/37/387592337.db2.gz YLSJIFPORWAJPY-BYPYZUCNSA-N 0 0 235.106 0.996 10 0 BCAERN CSCC[C@@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000124592341 387622546 /nfs/dbraw/zinc/62/25/46/387622546.db2.gz VPSBYWAFWGADLW-RKDXNWHRSA-N 0 0 244.360 0.723 10 0 BCAERN CSCC[C@@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000124592721 387622900 /nfs/dbraw/zinc/62/29/00/387622900.db2.gz VPSBYWAFWGADLW-BDAKNGLRSA-N 0 0 244.360 0.723 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N1CCCC1)[C@@H]1CCCO1 ZINC000035735900 387552819 /nfs/dbraw/zinc/55/28/19/387552819.db2.gz CWVGONCBXZHCOP-MNOVXSKESA-N 0 0 226.320 0.766 10 0 BCAERN Cn1ncc(Br)c1[C@@H]1COCC1=O ZINC000575531155 387552785 /nfs/dbraw/zinc/55/27/85/387552785.db2.gz MVMQHCCUZYMNGJ-RXMQYKEDSA-N 0 0 245.076 0.866 10 0 BCAERN C[C@@H]1CC[C@@]2(CS1)NCCNC2=O ZINC000575533728 387556274 /nfs/dbraw/zinc/55/62/74/387556274.db2.gz FHTNDULUZCPOLQ-APPZFPTMSA-N 0 0 200.307 0.360 10 0 BCAERN C[C@@H](CNC(=O)N(C)C1CC1)N1CCOCC1 ZINC000114926802 387573764 /nfs/dbraw/zinc/57/37/64/387573764.db2.gz BYOPNFZEQLBYLB-JTQLQIEISA-N 0 0 241.335 0.511 10 0 BCAERN C[C@H]1CC[C@@]2(CS1)NC(=O)NC2=O ZINC000575535350 387575401 /nfs/dbraw/zinc/57/54/01/387575401.db2.gz TVXIZZBQOAJRKK-XNCJUZBTSA-N 0 0 200.263 0.480 10 0 BCAERN O=C(NCC1CC=CC1)[C@@H]1CNC(=O)C1 ZINC000527536485 387630789 /nfs/dbraw/zinc/63/07/89/387630789.db2.gz RZZSLUMFIPQLIL-VIFPVBQESA-N 0 0 208.261 0.205 10 0 BCAERN CC[C@H]1N[C@H](C)N(C2CSC2)C1=O ZINC000575550098 387641512 /nfs/dbraw/zinc/64/15/12/387641512.db2.gz OJVJRMBXVBGOQX-POYBYMJQSA-N 0 0 200.307 0.658 10 0 BCAERN CS[C@@H]1CC[C@H]1N1CN[C@@H](C)C1=O ZINC000575548262 387645906 /nfs/dbraw/zinc/64/59/06/387645906.db2.gz BOVVAHJIMCYHMP-XLPZGREQSA-N 0 0 200.307 0.658 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1CN[C@H](C)C1=O ZINC000575548259 387646435 /nfs/dbraw/zinc/64/64/35/387646435.db2.gz BOVVAHJIMCYHMP-GJMOJQLCSA-N 0 0 200.307 0.658 10 0 BCAERN CC[C@]1(C)NCN(C2CSC2)C1=O ZINC000575549736 387647863 /nfs/dbraw/zinc/64/78/63/387647863.db2.gz MNYMARCJVZXHHX-VIFPVBQESA-N 0 0 200.307 0.660 10 0 BCAERN CO[C@@H]1CCCC[C@]12C[NH2+]C[C@H]2C(=O)[O-] ZINC000300213905 387651037 /nfs/dbraw/zinc/65/10/37/387651037.db2.gz GHBUNTYAJIKSBM-IQJOONFLSA-N 0 0 213.277 0.866 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2ccnn2C)c1 ZINC000125449532 387656655 /nfs/dbraw/zinc/65/66/55/387656655.db2.gz NGZBGVACGGMZAA-UHFFFAOYSA-N 0 0 248.290 0.747 10 0 BCAERN Nc1c(Br)c[nH]c(=O)c1O ZINC000575444797 387658416 /nfs/dbraw/zinc/65/84/16/387658416.db2.gz QRMOVRPQLCSCRX-UHFFFAOYSA-N 0 0 205.011 0.838 10 0 BCAERN O=C1CC[C@H]([S@@](=O)[C@@H]2CCOC2)C1 ZINC000575560144 387701040 /nfs/dbraw/zinc/70/10/40/387701040.db2.gz GTYGFGSXQVXBTM-IGJMFERPSA-N 0 0 202.275 0.646 10 0 BCAERN O=C1CC[C@H]([S@](=O)[C@H]2CCOC2)C1 ZINC000575560153 387702779 /nfs/dbraw/zinc/70/27/79/387702779.db2.gz GTYGFGSXQVXBTM-RVBZMBCESA-N 0 0 202.275 0.646 10 0 BCAERN CC1(C)CSC[C@@]2(CC(=O)NN2)C1 ZINC000575566828 387733615 /nfs/dbraw/zinc/73/36/15/387733615.db2.gz MQWNTWFITHYNOE-SECBINFHSA-N 0 0 200.307 0.913 10 0 BCAERN O=C1CSC[C@H]1C[C@@H]1COCCO1 ZINC000575566884 387734791 /nfs/dbraw/zinc/73/47/91/387734791.db2.gz HHVZKCUKGHQECK-HTQZYQBOSA-N 0 0 202.275 0.724 10 0 BCAERN COC[C@@H](C)C(=O)NCCOCC(F)F ZINC000188763269 387798216 /nfs/dbraw/zinc/79/82/16/387798216.db2.gz KJJRGWUVNBBHBP-SSDOTTSWSA-N 0 0 225.235 0.667 10 0 BCAERN CC[C@H](CCO)CNC(=O)[C@@H](C)COC ZINC000129061002 387760254 /nfs/dbraw/zinc/76/02/54/387760254.db2.gz CCXFQLXBDVNSDG-VHSXEESVSA-N 0 0 217.309 0.794 10 0 BCAERN O[C@@H]1[C@H]2CO[C@H](O2)[C@@H](F)[C@H]1Oc1ccccc1 ZINC000575629018 387827701 /nfs/dbraw/zinc/82/77/01/387827701.db2.gz GWBVVRKZDNVUIC-IYKVGLELSA-N 0 0 240.230 0.888 10 0 BCAERN COC(=O)c1c(N)ccc(OC)c1[N+](=O)[O-] ZINC000575638805 387833959 /nfs/dbraw/zinc/83/39/59/387833959.db2.gz DAZRVXCFJHUVLF-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1ccc(O)c(N)c1OC ZINC000575640668 387839336 /nfs/dbraw/zinc/83/93/36/387839336.db2.gz VDGHIOFTKXNCOU-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1ccc(OC)c(N)c1[N+](=O)[O-] ZINC000575640900 387839944 /nfs/dbraw/zinc/83/99/44/387839944.db2.gz QPMZOBXUXAMPTL-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN CCOc1c(C=O)cc(C#N)cc1C(N)=O ZINC000575644379 387872196 /nfs/dbraw/zinc/87/21/96/387872196.db2.gz MOGBIMHZQUBZEP-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CC(C)OC(=O)NCC(=O)NCC1CC1 ZINC000393217920 387878598 /nfs/dbraw/zinc/87/85/98/387878598.db2.gz NEMMOXODVZUOJJ-UHFFFAOYSA-N 0 0 214.265 0.647 10 0 BCAERN CCOc1cc(C(N)=O)c(C#N)cc1C=O ZINC000575647062 387880382 /nfs/dbraw/zinc/88/03/82/387880382.db2.gz XVVZHWHVOUQFOR-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CCOc1cc(C#N)cc(C(N)=O)c1[N+](=O)[O-] ZINC000575647468 387881390 /nfs/dbraw/zinc/88/13/90/387881390.db2.gz IBAVJQNLVJXHPJ-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCOc1cc(C#N)c(C(N)=O)cc1[N+](=O)[O-] ZINC000575647515 387883115 /nfs/dbraw/zinc/88/31/15/387883115.db2.gz IIZCAMKGVODPNR-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CN1CCO[C@@H](CNC(=O)CC(F)(F)F)C1 ZINC000194613430 387887435 /nfs/dbraw/zinc/88/74/35/387887435.db2.gz MLWNLBFPFLRCKD-ZETCQYMHSA-N 0 0 240.225 0.386 10 0 BCAERN CC[C@@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000194618970 387887877 /nfs/dbraw/zinc/88/78/77/387887877.db2.gz AQJLVRRNPPETKA-ZJUUUORDSA-N 0 0 214.309 0.479 10 0 BCAERN CO[C@H](C)CC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195190586 387908996 /nfs/dbraw/zinc/90/89/96/387908996.db2.gz AIGUDHZJJJVDAA-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN COCC(=O)N1CC[C@@H](Oc2ccccn2)C1 ZINC000238974291 387936204 /nfs/dbraw/zinc/93/62/04/387936204.db2.gz ZRQQAJLRTZYYQG-SNVBAGLBSA-N 0 0 236.271 0.708 10 0 BCAERN CNC(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000195513359 387921687 /nfs/dbraw/zinc/92/16/87/387921687.db2.gz MAJDWDXDOIBINA-UHFFFAOYSA-N 0 0 222.292 0.335 10 0 BCAERN CNC(=O)CN1CCC(c2ccnn2C)CC1 ZINC000195513242 387922311 /nfs/dbraw/zinc/92/23/11/387922311.db2.gz OTDOYWFNPFMYJV-UHFFFAOYSA-N 0 0 236.319 0.346 10 0 BCAERN C[C@@H](NC(=O)[C@@H](C)n1cncn1)C1CC1 ZINC000045202455 387970740 /nfs/dbraw/zinc/97/07/40/387970740.db2.gz OFYCRRYTJDGHAM-HTQZYQBOSA-N 0 0 208.265 0.754 10 0 BCAERN O=C1NCC[C@@H]1N1CC[C@@H](Oc2cccnc2)C1 ZINC000245688973 387973711 /nfs/dbraw/zinc/97/37/11/387973711.db2.gz OLQVPQJBRYLYOE-NEPJUHHUSA-N 0 0 247.298 0.423 10 0 BCAERN c1nc2n(n1)C[C@@H](Nc1cccnn1)CC2 ZINC000309671288 388010985 /nfs/dbraw/zinc/01/09/85/388010985.db2.gz JXIPHULTQIPSDU-QMMMGPOBSA-N 0 0 216.248 0.495 10 0 BCAERN CCC(C)(C)NC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660229 135092496 /nfs/dbraw/zinc/09/24/96/135092496.db2.gz AVBSDBLIPOUXSC-DTWKUNHWSA-N 0 0 249.376 0.766 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000246090420 388009009 /nfs/dbraw/zinc/00/90/09/388009009.db2.gz JTRUTKOBHGCBDJ-IVZWLZJFSA-N 0 0 243.303 0.869 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1CC[C@H](C)O1)C(C)C ZINC000246271605 388025389 /nfs/dbraw/zinc/02/53/89/388025389.db2.gz YUNHZUWONYKMJF-IVZWLZJFSA-N 0 0 242.319 0.441 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(N)nc1 ZINC000169040213 388011565 /nfs/dbraw/zinc/01/15/65/388011565.db2.gz UOZLOPNGUIRERV-VXNVDRBHSA-N 0 0 221.260 0.571 10 0 BCAERN Cc1nc(N(C)C)nc(C)c1NS(C)(=O)=O ZINC000224294766 388021109 /nfs/dbraw/zinc/02/11/09/388021109.db2.gz PUDMBQFFBIKKDT-UHFFFAOYSA-N 0 0 244.320 0.531 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(C)C ZINC000066237113 388026530 /nfs/dbraw/zinc/02/65/30/388026530.db2.gz JMZLHYPDJJEOCL-JGVFFNPUSA-N 0 0 200.282 0.672 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H]1CCCOC1 ZINC000084225574 388074929 /nfs/dbraw/zinc/07/49/29/388074929.db2.gz RBQIKDZOUXMTTF-AXFHLTTASA-N 0 0 227.304 0.690 10 0 BCAERN CCn1c(C)nnc1CN1C[C@H](O)C(C)(C)C1 ZINC000447799550 388093376 /nfs/dbraw/zinc/09/33/76/388093376.db2.gz JOWLSSVMAMFFKB-JTQLQIEISA-N 0 0 238.335 0.809 10 0 BCAERN C[C@H](CO)Nc1cccc(C2OCCO2)n1 ZINC000306426955 388099901 /nfs/dbraw/zinc/09/99/01/388099901.db2.gz IKKHTDHELANXAM-MRVPVSSYSA-N 0 0 224.260 0.920 10 0 BCAERN CC(C)(C)[C@@H](O)CNS(=O)(=O)c1c[nH]cn1 ZINC000119110872 388104698 /nfs/dbraw/zinc/10/46/98/388104698.db2.gz MFHMEBPSLZHURM-ZETCQYMHSA-N 0 0 247.320 0.095 10 0 BCAERN CSc1c(N)nsc1N1CC(O)C1 ZINC000306667469 388112231 /nfs/dbraw/zinc/11/22/31/388112231.db2.gz VNUQMYLLTHTTAQ-UHFFFAOYSA-N 0 0 217.319 0.628 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)CCCCO ZINC000324464579 388120289 /nfs/dbraw/zinc/12/02/89/388120289.db2.gz ZASJUGCWSHTUQI-VIFPVBQESA-N 0 0 217.309 0.672 10 0 BCAERN CO[C@@]1(C(=O)NCc2nccs2)CCOC1 ZINC000276614793 388349359 /nfs/dbraw/zinc/34/93/59/388349359.db2.gz SHTOWNQWKBSEIO-JTQLQIEISA-N 0 0 242.300 0.565 10 0 BCAERN O=C(NC[C@@H]1CC=CCC1)[C@@H]1CNC(=O)N1 ZINC000089598073 388353251 /nfs/dbraw/zinc/35/32/51/388353251.db2.gz NBEHHGAJLROCGT-BDAKNGLRSA-N 0 0 223.276 0.140 10 0 BCAERN N[C@H](C(=O)N[C@@H]1CCC[C@H](O)C1)C(F)(F)F ZINC000646418010 388353763 /nfs/dbraw/zinc/35/37/63/388353763.db2.gz UHLCHVPXUULFTH-DSYKOEDSSA-N 0 0 240.225 0.296 10 0 BCAERN N[C@H](C(=O)N[C@@H]1CCC[C@@H](O)C1)C(F)(F)F ZINC000646418011 388353867 /nfs/dbraw/zinc/35/38/67/388353867.db2.gz UHLCHVPXUULFTH-FSDSQADBSA-N 0 0 240.225 0.296 10 0 BCAERN Nc1cnc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000646417356 388354319 /nfs/dbraw/zinc/35/43/19/388354319.db2.gz GRUKLBIOVULYLF-HTQZYQBOSA-N 0 0 236.275 0.092 10 0 BCAERN COC[C@H](CNC(=O)OC(C)C)OC ZINC000234736289 388358203 /nfs/dbraw/zinc/35/82/03/388358203.db2.gz SYBRFJVGPVLWSR-QMMMGPOBSA-N 0 0 205.254 0.782 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C[C@@H]1CCCO1 ZINC000337795283 388359626 /nfs/dbraw/zinc/35/96/26/388359626.db2.gz VROAQYAGXDBLQV-GUBZILKMSA-N 0 0 240.303 0.339 10 0 BCAERN CS(=O)(=O)c1nnc(-c2ccncc2)o1 ZINC000008496743 388405427 /nfs/dbraw/zinc/40/54/27/388405427.db2.gz QETSJTSJLMJERJ-UHFFFAOYSA-N 0 0 225.229 0.535 10 0 BCAERN CC[C@H](NC(=O)c1cnc(Cl)cn1)C(N)=O ZINC000294183870 388396781 /nfs/dbraw/zinc/39/67/81/388396781.db2.gz KIBFRNOTHRFBGT-YFKPBYRVSA-N 0 0 242.666 0.124 10 0 BCAERN Cc1occc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000336505582 388457864 /nfs/dbraw/zinc/45/78/64/388457864.db2.gz WEZPXHRKZUQTQW-GMSGAONNSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1cnc([C@@H](C)NS(=O)(=O)N(C)C)o1 ZINC000336679795 388462191 /nfs/dbraw/zinc/46/21/91/388462191.db2.gz IRQXVQBOKSCRLA-SSDOTTSWSA-N 0 0 233.293 0.440 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CCCCO1 ZINC000337774957 388473937 /nfs/dbraw/zinc/47/39/37/388473937.db2.gz JKSBQQGZOFJVRH-GUBZILKMSA-N 0 0 240.303 0.339 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337788494 388474043 /nfs/dbraw/zinc/47/40/43/388474043.db2.gz RQAKCAIJTBRMEG-UTLUCORTSA-N 0 0 242.319 0.585 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337730321 388474309 /nfs/dbraw/zinc/47/43/09/388474309.db2.gz DBAABFCITIGXHM-LNLATYFQSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)CO1 ZINC000337697055 388474430 /nfs/dbraw/zinc/47/44/30/388474430.db2.gz BTENWNBSKGNKQJ-DOLQZWNJSA-N 0 0 240.303 0.195 10 0 BCAERN Cc1ccc(CN2CC[C@]([NH3+])(C(=O)[O-])C2)o1 ZINC000067784884 388407700 /nfs/dbraw/zinc/40/77/00/388407700.db2.gz ZKISVCNQDDYKLL-LLVKDONJSA-N 0 0 224.260 0.576 10 0 BCAERN Cc1n[nH]c(C)c1CN1CC[C@]([NH3+])(C(=O)[O-])C1 ZINC000067841133 388407715 /nfs/dbraw/zinc/40/77/15/388407715.db2.gz DRKTXJSSSSJRPB-LLVKDONJSA-N 0 0 238.291 0.014 10 0 BCAERN CO[C@@H](C)CCNC(=O)[C@@]1(OC)CCOC1 ZINC000352574722 388537221 /nfs/dbraw/zinc/53/72/21/388537221.db2.gz BUGOCVLWJXAZAM-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@H](C)CCNC(=O)[C@]1(OC)CCOC1 ZINC000352574723 388537579 /nfs/dbraw/zinc/53/75/79/388537579.db2.gz BUGOCVLWJXAZAM-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)CCCO)CCOC1 ZINC000353459925 388542458 /nfs/dbraw/zinc/54/24/58/388542458.db2.gz PDKXGRYACPTWCI-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@H](O)CCNC(=O)[C@@]1(OC)CCOC1 ZINC000353448578 388542643 /nfs/dbraw/zinc/54/26/43/388542643.db2.gz KOIKYKUGRJLZEH-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@H](NC(=O)CCCSC)C(N)=O ZINC000355269543 388545965 /nfs/dbraw/zinc/54/59/65/388545965.db2.gz VOYNALVZMOGZBZ-ZETCQYMHSA-N 0 0 218.322 0.510 10 0 BCAERN CO[C@]1(C(=O)NCC(F)(F)F)CCOC1 ZINC000355483198 388547146 /nfs/dbraw/zinc/54/71/46/388547146.db2.gz HUGLPXUURAMULZ-SSDOTTSWSA-N 0 0 227.182 0.470 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC[C@H](C)O)CCOC1 ZINC000356338115 388547225 /nfs/dbraw/zinc/54/72/25/388547225.db2.gz YAVKKLWYEXGGKE-ONGXEEELSA-N 0 0 231.292 0.021 10 0 BCAERN CO[C@]1(C(=O)N(C)CC(C)(C)O)CCOC1 ZINC000356325983 388548363 /nfs/dbraw/zinc/54/83/63/388548363.db2.gz CNXYSRLJMZOMTH-LLVKDONJSA-N 0 0 231.292 0.021 10 0 BCAERN O=C(C1CCSCC1)N1CCO[C@@H](CO)C1 ZINC000339941366 388487354 /nfs/dbraw/zinc/48/73/54/388487354.db2.gz IPECEWLWMTVDIJ-SNVBAGLBSA-N 0 0 245.344 0.349 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC1(C)CCCCC1 ZINC000194370782 388488494 /nfs/dbraw/zinc/48/84/94/388488494.db2.gz SCSHLELICNEXDT-MRVPVSSYSA-N 0 0 227.308 0.882 10 0 BCAERN CCCCNC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000343278037 388499935 /nfs/dbraw/zinc/49/99/35/388499935.db2.gz SSABWUVVQGEHHW-NXEZZACHSA-N 0 0 230.308 0.578 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2cncc(F)c2)C1 ZINC000343976324 388503480 /nfs/dbraw/zinc/50/34/80/388503480.db2.gz JDJQRRVNHFVBHN-RYUDHWBXSA-N 0 0 240.278 0.802 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2cscn2)C1 ZINC000343978703 388503597 /nfs/dbraw/zinc/50/35/97/388503597.db2.gz KUHYEASRDZYWGF-ZJUUUORDSA-N 0 0 228.317 0.725 10 0 BCAERN COC(=O)N1CC(NC(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000178742247 388503831 /nfs/dbraw/zinc/50/38/31/388503831.db2.gz QAPZYTURJUBJME-VXNVDRBHSA-N 0 0 242.275 0.121 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2cncc(F)c2)C1 ZINC000343976325 388503979 /nfs/dbraw/zinc/50/39/79/388503979.db2.gz JDJQRRVNHFVBHN-VXGBXAGGSA-N 0 0 240.278 0.802 10 0 BCAERN COc1ncccc1CSC[C@H](O)CO ZINC000087344688 256802880 /nfs/dbraw/zinc/80/28/80/256802880.db2.gz ISKZEDPYIFUBFP-SECBINFHSA-N 0 0 229.301 0.677 10 0 BCAERN CCC[C@]1(NC(=O)[C@@H]2CNC(=O)C2)CCOC1 ZINC000356468746 388549517 /nfs/dbraw/zinc/54/95/17/388549517.db2.gz BUIZDZUBTZDUCH-CABZTGNLSA-N 0 0 240.303 0.198 10 0 BCAERN CO[C@@]1(C(=O)N(C)Cc2ncc[nH]2)CCOC1 ZINC000356518211 388549567 /nfs/dbraw/zinc/54/95/67/388549567.db2.gz LAEHDFVETDTBLH-NSHDSACASA-N 0 0 239.275 0.174 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cccnc2)C1 ZINC000345488306 388514496 /nfs/dbraw/zinc/51/44/96/388514496.db2.gz SKCNWXJWOJBJCL-QWRGUYRKSA-N 0 0 236.271 0.303 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC2CCC2)C1 ZINC000345501264 388514588 /nfs/dbraw/zinc/51/45/88/388514588.db2.gz CWQQITIYZXJLSH-MNOVXSKESA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC(F)(F)F)C1 ZINC000345471366 388514870 /nfs/dbraw/zinc/51/48/70/388514870.db2.gz KVILVZBXRKXGJR-RNFRBKRXSA-N 0 0 241.209 0.547 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)C(F)(F)F)CCOC1 ZINC000346005524 388518558 /nfs/dbraw/zinc/51/85/58/388518558.db2.gz YTOCWRODQJXIIF-XPUUQOCRSA-N 0 0 241.209 0.859 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C2CC2)CCOC1 ZINC000352309173 388534925 /nfs/dbraw/zinc/53/49/25/388534925.db2.gz RBFBYTLYUSFDTQ-GZMMTYOYSA-N 0 0 213.277 0.707 10 0 BCAERN CCC(=O)NC1=CC[C@H]2N[C@H](N)SC2=C1 ZINC000054967559 388595167 /nfs/dbraw/zinc/59/51/67/388595167.db2.gz XCKTVIZGRNFWRE-XCBNKYQSSA-N 0 0 225.317 0.631 10 0 BCAERN C[C@H]1CC[NH2+]C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000306578448 388596582 /nfs/dbraw/zinc/59/65/82/388596582.db2.gz WAQXQDZQKQGXSP-WDSKDSINSA-N 0 0 210.199 0.663 10 0 BCAERN O=C(Nc1cccc(F)c1O)[C@H]1CNC(=O)C1 ZINC000530006502 388603781 /nfs/dbraw/zinc/60/37/81/388603781.db2.gz PSUPAMTWODKMCI-ZCFIWIBFSA-N 0 0 238.218 0.606 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2O)O1 ZINC000187099144 388605616 /nfs/dbraw/zinc/60/56/16/388605616.db2.gz BWOVJLLBZKAVRX-ZDCRXTMVSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)O1 ZINC000187099104 256868870 /nfs/dbraw/zinc/86/88/70/256868870.db2.gz BWOVJLLBZKAVRX-LNFKQOIKSA-N 0 0 227.304 0.974 10 0 BCAERN CCOC[C@@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000530192682 388625629 /nfs/dbraw/zinc/62/56/29/388625629.db2.gz FUGRDFPGLPWJRP-JTQLQIEISA-N 0 0 239.275 0.589 10 0 BCAERN CCC(=O)N1CC[C@H](C(=O)N[C@H]2C[C@H]2C)C1 ZINC000246299810 388629214 /nfs/dbraw/zinc/62/92/14/388629214.db2.gz JAWMSATWVRCSTN-UTLUCORTSA-N 0 0 224.304 0.770 10 0 BCAERN O=C(c1ccco1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000403992403 388632500 /nfs/dbraw/zinc/63/25/00/388632500.db2.gz FDWAMIZAAXZTAK-UWVGGRQHSA-N 0 0 236.271 0.483 10 0 BCAERN O=C(C1CC=CC1)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000403992197 388632634 /nfs/dbraw/zinc/63/26/34/388632634.db2.gz JQVUSKPUDXDWCU-NWDGAFQWSA-N 0 0 236.315 0.542 10 0 BCAERN CS[C@H](C)CC(=O)N1CC(NC(C)=O)C1 ZINC000190525989 388652171 /nfs/dbraw/zinc/65/21/71/388652171.db2.gz GCIHATZVMCFWBS-SSDOTTSWSA-N 0 0 230.333 0.475 10 0 BCAERN CCC(CC)CS(=O)(=O)NC1C[NH2+]C1 ZINC000123830273 388657960 /nfs/dbraw/zinc/65/79/60/388657960.db2.gz BJKPIZLADNVUQX-UHFFFAOYSA-N 0 0 220.338 0.314 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)CSC)C1 ZINC000194648102 388738101 /nfs/dbraw/zinc/73/81/01/388738101.db2.gz MPYJGAZKONQCFI-SECBINFHSA-N 0 0 216.350 0.950 10 0 BCAERN Cc1cc(=O)c(C(=O)NCC[C@@H](C)O)c[nH]1 ZINC000220020613 177712735 /nfs/dbraw/zinc/71/27/35/177712735.db2.gz NOJOOOUYMDBDIN-MRVPVSSYSA-N 0 0 224.260 0.184 10 0 BCAERN C[C@@H](c1ccccn1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194831945 388744762 /nfs/dbraw/zinc/74/47/62/388744762.db2.gz HDUJJZSRHGHVME-UWVGGRQHSA-N 0 0 247.298 0.737 10 0 BCAERN CC[C@@](C)(O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225818687 388690617 /nfs/dbraw/zinc/69/06/17/388690617.db2.gz JZYNDCRLEMCXFX-IQJOONFLSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H](O)CCN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225823324 388690811 /nfs/dbraw/zinc/69/08/11/388690811.db2.gz MHORKULLBKLROX-LPEHRKFASA-N 0 0 215.293 0.641 10 0 BCAERN Cc1ccnc(NC[C@@H]2C[NH2+]CCO2)n1 ZINC000227787062 388757966 /nfs/dbraw/zinc/75/79/66/388757966.db2.gz KXGBOOBTEQJBTO-VIFPVBQESA-N 0 0 208.265 0.185 10 0 BCAERN CCn1ccnc1CN(C[C@H](C)O)[C@H](C)CO ZINC000248980283 388702153 /nfs/dbraw/zinc/70/21/53/388702153.db2.gz VDUWZFGYCSFBJO-MNOVXSKESA-N 0 0 241.335 0.467 10 0 BCAERN Cn1ccnc1[C@@H]1[C@@H]([NH3+])CCC(=O)N1C ZINC000395453747 388702728 /nfs/dbraw/zinc/70/27/28/388702728.db2.gz PACLKHBNVQVCHW-CBAPKCEASA-N 0 0 208.265 0.041 10 0 BCAERN Cc1ccc(O)cc1NS(N)(=O)=O ZINC000575458178 388795379 /nfs/dbraw/zinc/79/53/79/388795379.db2.gz YLIZWGZRNBUYIR-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN CCCC[C@@H](COC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000128881242 388802440 /nfs/dbraw/zinc/80/24/40/388802440.db2.gz ZSFRGXHULMVWNT-UWVGGRQHSA-N 0 0 242.319 0.444 10 0 BCAERN C[C@H](NC(=O)Cn1cccn1)[C@H]1CCCO1 ZINC000193214910 388808698 /nfs/dbraw/zinc/80/86/98/388808698.db2.gz AOCAZXBVAXIBKY-VHSXEESVSA-N 0 0 223.276 0.567 10 0 BCAERN C[C@H](O)CCNC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C ZINC000252680880 388769421 /nfs/dbraw/zinc/76/94/21/388769421.db2.gz DNFHBDSNZQWPCT-SSRBZLIGSA-N 0 0 229.320 0.933 10 0 BCAERN CN(N)c1cc(Br)ncn1 ZINC000575456281 388787136 /nfs/dbraw/zinc/78/71/36/388787136.db2.gz NQJGFVXOKGOPHS-UHFFFAOYSA-N 0 0 203.043 0.549 10 0 BCAERN CCN(C)C(=O)[C@@H](C)NC(=O)OC(C)C ZINC000231848565 388843908 /nfs/dbraw/zinc/84/39/08/388843908.db2.gz YSENHFOKZFFXGS-MRVPVSSYSA-N 0 0 216.281 0.988 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCc1nc[nH]n1 ZINC000230170691 388819378 /nfs/dbraw/zinc/81/93/78/388819378.db2.gz ALEWGUXNPJABFM-SFYZADRCSA-N 0 0 208.265 0.857 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCCOCCO ZINC000230169868 388819756 /nfs/dbraw/zinc/81/97/56/388819756.db2.gz KIQUOODVKLGPQR-UWVGGRQHSA-N 0 0 215.293 0.548 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)C(F)(F)F ZINC000288622845 388823088 /nfs/dbraw/zinc/82/30/88/388823088.db2.gz OPYVILQWOOJLAW-RFZPGFLSSA-N 0 0 224.182 0.190 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C2CC=CC2)C1 ZINC000284756935 388831257 /nfs/dbraw/zinc/83/12/57/388831257.db2.gz GMNGAVIZKRKGTO-WDEREUQCSA-N 0 0 225.288 0.561 10 0 BCAERN Cn1c(Cl)ncc1[C@@H]1COC[C@@H]1O ZINC000575464536 388832200 /nfs/dbraw/zinc/83/22/00/388832200.db2.gz MWDJIUZKLQKJMQ-FSPLSTOPSA-N 0 0 202.641 0.548 10 0 BCAERN CNC(=O)[C@@H]1CCCN(C(=O)OC(C)C)C1 ZINC000232280950 388848826 /nfs/dbraw/zinc/84/88/26/388848826.db2.gz IXDCRWUFWQPIFU-SECBINFHSA-N 0 0 228.292 0.989 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCO[C@H]2C)C1 ZINC000375507106 388879277 /nfs/dbraw/zinc/87/92/77/388879277.db2.gz UUXAYHVTMOWNKI-UKKRHICBSA-N 0 0 243.303 0.020 10 0 BCAERN Cc1cc(C)n(CCN2CCO[C@@H](CO)C2)n1 ZINC000267628272 389000746 /nfs/dbraw/zinc/00/07/46/389000746.db2.gz OFZFANVULOYXJN-GFCCVEGCSA-N 0 0 239.319 0.193 10 0 BCAERN OC[C@@H](O)CN1CCCc2ccccc21 ZINC000005939584 132308838 /nfs/dbraw/zinc/30/88/38/132308838.db2.gz BWABCSDNVLLIEQ-NSHDSACASA-N 0 0 207.273 0.792 10 0 BCAERN C[C@@H]1CCCN(c2cc(=O)nc(N)[nH]2)C1 ZINC000058825159 132368294 /nfs/dbraw/zinc/36/82/94/132368294.db2.gz SHAMWAVSAXWRSC-SSDOTTSWSA-N 0 0 208.265 0.588 10 0 BCAERN CCN(C)S(=O)(=O)c1ccc(O)c(N)c1 ZINC000037078259 169711491 /nfs/dbraw/zinc/71/14/91/169711491.db2.gz VRHGBGFZMBTWHW-UHFFFAOYSA-N 0 0 230.289 0.615 10 0 BCAERN CCC(=O)Nc1nnc([C@@H](C)N)s1 ZINC000058231330 168247884 /nfs/dbraw/zinc/24/78/84/168247884.db2.gz DOTLTGKKVIXNQP-SCSAIBSYSA-N 0 0 200.267 0.906 10 0 BCAERN C[C@@]1(CO)CCCN(c2ncnc3nc[nH]c32)C1 ZINC000132734981 132236873 /nfs/dbraw/zinc/23/68/73/132236873.db2.gz HAFVAGMKOUOLSX-GFCCVEGCSA-N 0 0 247.302 0.952 10 0 BCAERN C[C@]1(CO)CCCN(c2ccnc(C(N)=O)c2)C1 ZINC000132876188 132237006 /nfs/dbraw/zinc/23/70/06/132237006.db2.gz CUJIZCNPXLWUFD-ZDUSSCGKSA-N 0 0 249.314 0.779 10 0 BCAERN C[C@H]1CCN(c2cc(Cl)nc(N)n2)C[C@@H]1O ZINC000092978004 132238464 /nfs/dbraw/zinc/23/84/64/132238464.db2.gz JGZMHDJPXLXVJX-BQBZGAKWSA-N 0 0 242.710 0.919 10 0 BCAERN C[C@H]1C[C@H](C)CN(c2nccc3n[nH]c(=O)n32)C1 ZINC000057346071 132300843 /nfs/dbraw/zinc/30/08/43/132300843.db2.gz RRSQFQZZKNSJIZ-IUCAKERBSA-N 0 0 247.302 0.900 10 0 BCAERN Nc1cccnc1N1CCS(=O)CC1 ZINC000042326102 132350893 /nfs/dbraw/zinc/35/08/93/132350893.db2.gz LOPRGDLNASHFDF-UHFFFAOYSA-N 0 0 211.290 0.233 10 0 BCAERN C[C@@H]1CN(c2cc(C(N)=S)ccn2)CCO1 ZINC000019515347 132325898 /nfs/dbraw/zinc/32/58/98/132325898.db2.gz BDGHYXGLMUXCQY-MRVPVSSYSA-N 0 0 237.328 0.941 10 0 BCAERN O=CN1CCN(c2ccc(O)cc2)CC1 ZINC000034446439 132336382 /nfs/dbraw/zinc/33/63/82/132336382.db2.gz PJQSNWMRMSTTNS-UHFFFAOYSA-N 0 0 206.245 0.671 10 0 BCAERN COC(=O)N1CCN(c2ccc(N)nc2)CC1 ZINC000035367718 132338287 /nfs/dbraw/zinc/33/82/87/132338287.db2.gz TXYNMBLCFXSPMP-UHFFFAOYSA-N 0 0 236.275 0.552 10 0 BCAERN COc1nc(N2CCC[C@@H](O)C2)ccc1N ZINC000035612307 132338445 /nfs/dbraw/zinc/33/84/45/132338445.db2.gz QHDMCKCSKCAJDB-MRVPVSSYSA-N 0 0 223.276 0.634 10 0 BCAERN CNC(=O)C1CCN(c2ccc(N)nc2)CC1 ZINC000036132247 132340001 /nfs/dbraw/zinc/34/00/01/132340001.db2.gz JKLLXERRGPAZBK-UHFFFAOYSA-N 0 0 234.303 0.626 10 0 BCAERN Nc1ccc(N2CCC[C@H](CO)C2)cn1 ZINC000036227044 132340953 /nfs/dbraw/zinc/34/09/53/132340953.db2.gz XVYXAAWXSBUFPI-VIFPVBQESA-N 0 0 207.277 0.873 10 0 BCAERN NC(=O)CCN1CCCc2cc(N)ccc21 ZINC000036925762 132343074 /nfs/dbraw/zinc/34/30/74/132343074.db2.gz YZCKVPCNJMFRCE-UHFFFAOYSA-N 0 0 219.288 0.897 10 0 BCAERN COc1nc(N2CCC(CO)CC2)ccc1N ZINC000037068006 132343302 /nfs/dbraw/zinc/34/33/02/132343302.db2.gz LNDNSMMUODHDSA-UHFFFAOYSA-N 0 0 237.303 0.881 10 0 BCAERN CSc1nc(N)cc(N2CCN(C)CC2)n1 ZINC000039641301 132347057 /nfs/dbraw/zinc/34/70/57/132347057.db2.gz AWWRZIJBZYZYHE-UHFFFAOYSA-N 0 0 239.348 0.533 10 0 BCAERN Nc1cnc(N2CCCC[C@H]2CCO)nc1 ZINC000040455124 132347830 /nfs/dbraw/zinc/34/78/30/132347830.db2.gz XCLVEKMDUUIHNR-JTQLQIEISA-N 0 0 222.292 0.800 10 0 BCAERN CC[C@H]1CN(c2ncc(N)cn2)CCO1 ZINC000040455723 132348011 /nfs/dbraw/zinc/34/80/11/132348011.db2.gz RCOAUCNJUSDRPV-VIFPVBQESA-N 0 0 208.265 0.674 10 0 BCAERN NC(=O)[C@@H]1CCCCN1c1ccc(N)nc1 ZINC000042406011 132351247 /nfs/dbraw/zinc/35/12/47/132351247.db2.gz BWZIQFHSOHUTTB-VIFPVBQESA-N 0 0 220.276 0.508 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)CN1c1ncccc1N ZINC000042427748 132351981 /nfs/dbraw/zinc/35/19/81/132351981.db2.gz HSWJYGCKWIUKSW-RKDXNWHRSA-N 0 0 234.303 0.754 10 0 BCAERN C[C@H]1CC[C@@H](C(N)=O)CN1c1ccc(N)cn1 ZINC000042427790 132352013 /nfs/dbraw/zinc/35/20/13/132352013.db2.gz NHKXKIUOBQEQKA-DTWKUNHWSA-N 0 0 234.303 0.754 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)CN1c1ccc(N)nc1 ZINC000042427636 132352023 /nfs/dbraw/zinc/35/20/23/132352023.db2.gz RRXWARNMNWAVBB-RKDXNWHRSA-N 0 0 234.303 0.754 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)CN1c1ccc(N)cn1 ZINC000042427787 132352070 /nfs/dbraw/zinc/35/20/70/132352070.db2.gz NHKXKIUOBQEQKA-BDAKNGLRSA-N 0 0 234.303 0.754 10 0 BCAERN [NH3+]C1CCN(c2ncccc2C(=O)[O-])CC1 ZINC000042429916 132352075 /nfs/dbraw/zinc/35/20/75/132352075.db2.gz HKDMBNUKVMEFMK-UHFFFAOYSA-N 0 0 221.260 0.707 10 0 BCAERN [NH3+][C@H]1CCCN(c2ccc(C(=O)[O-])cn2)C1 ZINC000042430247 132352101 /nfs/dbraw/zinc/35/21/01/132352101.db2.gz UIPJHDODKUHBKR-VIFPVBQESA-N 0 0 221.260 0.707 10 0 BCAERN Nc1ccccc1N1CCS(=O)CC1 ZINC000049692539 132356550 /nfs/dbraw/zinc/35/65/50/132356550.db2.gz RUMFUYJAKIEDCW-UHFFFAOYSA-N 0 0 210.302 0.838 10 0 BCAERN O=C1CN(c2cccc(F)c2)CC(=O)N1 ZINC000049814149 132358135 /nfs/dbraw/zinc/35/81/35/132358135.db2.gz YKZMHKASYLTURE-UHFFFAOYSA-N 0 0 208.192 0.289 10 0 BCAERN CC(C)c1cc(N)nc(N2CCN(C)CC2)n1 ZINC000050846596 132359457 /nfs/dbraw/zinc/35/94/57/132359457.db2.gz YGZNSMHPCROBFJ-UHFFFAOYSA-N 0 0 235.335 0.934 10 0 BCAERN OCC[C@H]1CCCN(c2cncc3nnnn32)C1 ZINC000051895039 132362012 /nfs/dbraw/zinc/36/20/12/132362012.db2.gz QVURNILRHKEZJS-SECBINFHSA-N 0 0 248.290 0.118 10 0 BCAERN Cc1cc(N)cnc1N1CCC(O)CC1 ZINC000052812182 132362358 /nfs/dbraw/zinc/36/23/58/132362358.db2.gz KGKQHWDGWSUHHB-UHFFFAOYSA-N 0 0 207.277 0.933 10 0 BCAERN Cc1ccc(N2CC[NH+](CCC(=O)[O-])CC2)nc1 ZINC000058022124 132367973 /nfs/dbraw/zinc/36/79/73/132367973.db2.gz DGSMHMYQTGHARA-UHFFFAOYSA-N 0 0 249.314 0.987 10 0 BCAERN Nc1n[nH]c2cccc(N3CCOCC3)c12 ZINC000059730642 132368607 /nfs/dbraw/zinc/36/86/07/132368607.db2.gz MTUHEFSYPUASJZ-UHFFFAOYSA-N 0 0 218.260 0.982 10 0 BCAERN OCc1cccnc1N1CCn2ccnc2C1 ZINC000062255394 132387398 /nfs/dbraw/zinc/38/73/98/132387398.db2.gz MNOALBBOKHCIGH-UHFFFAOYSA-N 0 0 230.271 0.791 10 0 BCAERN O=C1CNCCN1c1c(F)cccc1F ZINC000070936800 132390784 /nfs/dbraw/zinc/39/07/84/132390784.db2.gz JQQOUWXDJUVJES-UHFFFAOYSA-N 0 0 212.199 0.901 10 0 BCAERN O=C([O-])[C@@H]1CN(c2ncccc2Cl)CC[NH2+]1 ZINC000071575944 132395672 /nfs/dbraw/zinc/39/56/72/132395672.db2.gz JNAKBLAYNGFOLX-QMMMGPOBSA-N 0 0 241.678 0.598 10 0 BCAERN CC[C@H]1COCCN1c1cc(C(N)=O)ccc1N ZINC000103960988 132433330 /nfs/dbraw/zinc/43/33/30/132433330.db2.gz DWQOUDPKTUZBDA-JTQLQIEISA-N 0 0 249.314 0.983 10 0 BCAERN O=C1Nc2cc(N3CCOCC3)ccc2[C@H]1O ZINC000102452574 132433435 /nfs/dbraw/zinc/43/34/35/132433435.db2.gz UZOJPOYCJRJCQT-LLVKDONJSA-N 0 0 234.255 0.509 10 0 BCAERN O=C(N1CC[C@H](CCO)C1)N1CCOCC1 ZINC000162165043 133518417 /nfs/dbraw/zinc/51/84/17/133518417.db2.gz HXRCCBFREJUDST-SNVBAGLBSA-N 0 0 228.292 0.143 10 0 BCAERN O=C(CC(F)(F)F)N1CCO[C@@H](CO)C1 ZINC000088093186 133546700 /nfs/dbraw/zinc/54/67/00/133546700.db2.gz RBAKOZHLVZMCHR-ZCFIWIBFSA-N 0 0 227.182 0.159 10 0 BCAERN CN(CC(C)(C)C)C(=O)N1C[C@H](O)[C@@H](O)C1 ZINC000335923583 134007941 /nfs/dbraw/zinc/00/79/41/134007941.db2.gz VYJSSHDEUTUBCX-IUCAKERBSA-N 0 0 230.308 0.122 10 0 BCAERN COC[C@@H]1CCN(C(=O)N2CC[C@@](C)(O)C2)C1 ZINC000335923886 134008413 /nfs/dbraw/zinc/00/84/13/134008413.db2.gz IJIQKJKGTLGQGP-ZYHUDNBSSA-N 0 0 242.319 0.531 10 0 BCAERN C[C@H]1COCCN1C(=O)NC[C@H]1CCCOC1 ZINC000335931793 134010945 /nfs/dbraw/zinc/01/09/45/134010945.db2.gz LSVMNGBVEWHKOI-WDEREUQCSA-N 0 0 242.319 0.843 10 0 BCAERN O=C(N1CCC[C@H]1CF)[C@@]1(O)CCSC1 ZINC000335977085 134031620 /nfs/dbraw/zinc/03/16/20/134031620.db2.gz MOIZFUQNEYIGGX-WCBMZHEXSA-N 0 0 233.308 0.815 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)[C@@H]1CCCOC1 ZINC000336005778 134048875 /nfs/dbraw/zinc/04/88/75/134048875.db2.gz VJTQCVKFFAPXPD-NXEZZACHSA-N 0 0 233.333 0.980 10 0 BCAERN CC1(CS(=O)(=O)N2C[C@@H]3CCC[C@H]32)COC1 ZINC000336078691 134074108 /nfs/dbraw/zinc/07/41/08/134074108.db2.gz TZHHSUMDHXOLEH-VHSXEESVSA-N 0 0 245.344 0.837 10 0 BCAERN CC1(CS(=O)(=O)N2C[C@H]3CCC[C@@H]32)COC1 ZINC000336078692 134074144 /nfs/dbraw/zinc/07/41/44/134074144.db2.gz TZHHSUMDHXOLEH-ZJUUUORDSA-N 0 0 245.344 0.837 10 0 BCAERN O=C(N1C[C@@H]2CCC[C@@H]21)N1CCOCC1 ZINC000336125779 134093020 /nfs/dbraw/zinc/09/30/20/134093020.db2.gz GYYFLRGDQPPONB-UWVGGRQHSA-N 0 0 210.277 0.923 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NC1CCC(O)CC1 ZINC000171349056 134256846 /nfs/dbraw/zinc/25/68/46/134256846.db2.gz NCBSJJALXHGMSR-YDYPAMBWSA-N 0 0 241.287 0.215 10 0 BCAERN CCS(=O)(=O)CCN1CCN2CCC[C@@H]2C1 ZINC000172398177 134266065 /nfs/dbraw/zinc/26/60/65/134266065.db2.gz KYXSKENBNBVGCF-LLVKDONJSA-N 0 0 246.376 0.201 10 0 BCAERN CSCC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172751544 134269162 /nfs/dbraw/zinc/26/91/62/134269162.db2.gz VGIUHEWBOMHIOO-SNVBAGLBSA-N 0 0 244.360 0.283 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C2=CCCCO2)C1 ZINC000174392263 134280781 /nfs/dbraw/zinc/28/07/81/134280781.db2.gz WDDAPQZPRXRZPD-JTQLQIEISA-N 0 0 240.303 0.128 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H](C)C1CC1)C(C)C ZINC000178688245 134312745 /nfs/dbraw/zinc/31/27/45/134312745.db2.gz YTIDVICYFACHFH-WCBMZHEXSA-N 0 0 226.320 0.919 10 0 BCAERN Cc1cnc([C@H](C)N[C@H]2CCN(C)C2=O)o1 ZINC000220944023 134314995 /nfs/dbraw/zinc/31/49/95/134314995.db2.gz CBMINVOUKRJJBY-IUCAKERBSA-N 0 0 223.276 0.864 10 0 BCAERN O=C1N[C@H](C2CCCCC2)N2CCOC[C@@H]12 ZINC000180270241 134328628 /nfs/dbraw/zinc/32/86/28/134328628.db2.gz BKQLTSGQSHSVRF-QWRGUYRKSA-N 0 0 224.304 0.723 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(CCO)C2CCC2)O1 ZINC000222110693 134330249 /nfs/dbraw/zinc/33/02/49/134330249.db2.gz AWGSZJNIIUVOBH-ONGXEEELSA-N 0 0 227.304 0.927 10 0 BCAERN COCc1nc(CN2[C@@H](C)COC[C@@H]2C)no1 ZINC000182501865 134345298 /nfs/dbraw/zinc/34/52/98/134345298.db2.gz NYHZAEBVVPYBAH-IUCAKERBSA-N 0 0 241.291 0.825 10 0 BCAERN C[C@H](O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225637314 134356278 /nfs/dbraw/zinc/35/62/78/134356278.db2.gz BDRZHBLFDGWLHR-ZETCQYMHSA-N 0 0 234.255 0.292 10 0 BCAERN Nc1ccc(NC(=O)c2cc[nH]c(=O)c2)cn1 ZINC000226242931 134362030 /nfs/dbraw/zinc/36/20/30/134362030.db2.gz HASQLWHVKOPQBW-UHFFFAOYSA-N 0 0 230.227 0.604 10 0 BCAERN COCCOCC(=O)N[C@H](C)c1ncc(C)o1 ZINC000226614594 134367999 /nfs/dbraw/zinc/36/79/99/134367999.db2.gz GPIGOTBUAPULJC-SECBINFHSA-N 0 0 242.275 0.823 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000226614625 134368126 /nfs/dbraw/zinc/36/81/26/134368126.db2.gz IXAJSOYIULRZIO-SFYZADRCSA-N 0 0 237.259 0.296 10 0 BCAERN CC(C)C[C@@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000184931287 134371253 /nfs/dbraw/zinc/37/12/53/134371253.db2.gz JWACRRDVGPWWIG-NXEZZACHSA-N 0 0 242.319 0.381 10 0 BCAERN COCC(=O)NC1CN(C(=O)[C@H](C)C(C)C)C1 ZINC000185266911 134375845 /nfs/dbraw/zinc/37/58/45/134375845.db2.gz RHGOOSSLZFKDHG-SECBINFHSA-N 0 0 242.319 0.252 10 0 BCAERN CC1CCN(C(=O)NC[C@@]2(O)CCOC2)CC1 ZINC000227128877 134376569 /nfs/dbraw/zinc/37/65/69/134376569.db2.gz AFMFVCCYVDFPNN-LBPRGKRZSA-N 0 0 242.319 0.579 10 0 BCAERN COC(=O)[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000230169391 134485654 /nfs/dbraw/zinc/48/56/54/134485654.db2.gz DPOAHBYLBJQJQW-YIZRAAEISA-N 0 0 229.276 0.073 10 0 BCAERN COC[C@@H](C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189484470 134546834 /nfs/dbraw/zinc/54/68/34/134546834.db2.gz UVTHAWBCDSNGLN-MRVPVSSYSA-N 0 0 240.303 0.006 10 0 BCAERN CCN(CC(N)=O)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000190897973 134565169 /nfs/dbraw/zinc/56/51/69/134565169.db2.gz LBCRHFVWMWKDJS-RKDXNWHRSA-N 0 0 228.292 0.135 10 0 BCAERN CC(=O)CSCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000192592248 134586956 /nfs/dbraw/zinc/58/69/56/134586956.db2.gz IHMUYXVVGDXIQC-IUCAKERBSA-N 0 0 245.344 0.944 10 0 BCAERN C[C@H](NC(=O)C(=O)Nc1cccnc1)C1CC1 ZINC000048720296 134624708 /nfs/dbraw/zinc/62/47/08/134624708.db2.gz NYIJHXJGSADCKQ-QMMMGPOBSA-N 0 0 233.271 0.935 10 0 BCAERN CCCOCC(=O)N[C@H]1CCO[C@H]1C ZINC000158613752 134741228 /nfs/dbraw/zinc/74/12/28/134741228.db2.gz KWURGVXIPDXSRP-IUCAKERBSA-N 0 0 201.266 0.707 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@H](C)CC1 ZINC000068822016 134894661 /nfs/dbraw/zinc/89/46/61/134894661.db2.gz RFQHHDDGRILMHC-DTWKUNHWSA-N 0 0 227.308 0.692 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CC(=O)c1cccn1C ZINC000189273365 134943781 /nfs/dbraw/zinc/94/37/81/134943781.db2.gz DXCITXLUWNNOMX-SNVBAGLBSA-N 0 0 249.314 0.418 10 0 BCAERN Cc1nnc2n1CCN(C(=O)NC(C)(C)C)C2 ZINC000074903435 134951116 /nfs/dbraw/zinc/95/11/16/134951116.db2.gz IFYHXOXNURSTBD-UHFFFAOYSA-N 0 0 237.307 0.910 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCn2ccnc2C1 ZINC000246490311 134954303 /nfs/dbraw/zinc/95/43/03/134954303.db2.gz HCTBUWLLMWDWNK-UTLUCORTSA-N 0 0 219.288 0.970 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1COCCO1 ZINC000247080095 134971174 /nfs/dbraw/zinc/97/11/74/134971174.db2.gz SZNQHUMISDXMPS-KXUCPTDWSA-N 0 0 229.276 0.038 10 0 BCAERN CC[C@H](C)[C@@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000248420036 135007726 /nfs/dbraw/zinc/00/77/26/135007726.db2.gz WCYBYDYDCCEWPA-AEJSXWLSSA-N 0 0 242.319 0.381 10 0 BCAERN CO[C@@H](C)C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000248428681 135009498 /nfs/dbraw/zinc/00/94/98/135009498.db2.gz PGDZNVSLYPYPAW-NWDGAFQWSA-N 0 0 228.336 0.428 10 0 BCAERN CO[C@@H](C)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000250243921 135050314 /nfs/dbraw/zinc/05/03/14/135050314.db2.gz VIAMWJJSWNTKRL-QWRGUYRKSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCN1CCCC1=O ZINC000077365102 135063236 /nfs/dbraw/zinc/06/32/36/135063236.db2.gz HPZJLQABIYAEJY-PHIMTYICSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)N(C)C1CC1 ZINC000077369974 135063252 /nfs/dbraw/zinc/06/32/52/135063252.db2.gz YOFMGBXZZPQUHN-UWVGGRQHSA-N 0 0 226.320 0.716 10 0 BCAERN CC(C)CNC(=O)CN1[C@H](C)COC[C@H]1C ZINC000077369759 135063343 /nfs/dbraw/zinc/06/33/43/135063343.db2.gz YQAMQMXNRVTXRQ-GHMZBOCLSA-N 0 0 228.336 0.868 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCCS(C)(=O)=O ZINC000077369849 135063777 /nfs/dbraw/zinc/06/37/77/135063777.db2.gz KPAUMARPTYDUEL-AOOOYVTPSA-N 0 0 235.349 0.530 10 0 BCAERN COC(=O)[C@@H](C)CN1CCC[C@H]1C(=O)OC ZINC000251103390 135064284 /nfs/dbraw/zinc/06/42/84/135064284.db2.gz NKZDLRLRZQPUKT-IUCAKERBSA-N 0 0 229.276 0.433 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C[C@H](C)C(=O)OC ZINC000251516712 135070236 /nfs/dbraw/zinc/07/02/36/135070236.db2.gz FZEASSWUHKIWFJ-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN CC[C@H]1C(=O)NCCN1C[C@H](C)C(=O)OC ZINC000251516714 135070716 /nfs/dbraw/zinc/07/07/16/135070716.db2.gz FZEASSWUHKIWFJ-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](O)[C@H](C)C2)O1 ZINC000251684092 135074244 /nfs/dbraw/zinc/07/42/44/135074244.db2.gz NWOPNWAIQRGKEA-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](CO)OC[C@H]2C)O1 ZINC000251700855 135074266 /nfs/dbraw/zinc/07/42/66/135074266.db2.gz HRJPWZMVBHWDNV-CHWFTXMASA-N 0 0 243.303 0.162 10 0 BCAERN COC(=O)CCCSC[C@@H](O)CO ZINC000086659031 135091852 /nfs/dbraw/zinc/09/18/52/135091852.db2.gz DNQGJZFAHLAREB-ZETCQYMHSA-N 0 0 208.279 0.026 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660674 135093153 /nfs/dbraw/zinc/09/31/53/135093153.db2.gz GXVKDYRAHDRIMW-BDAKNGLRSA-N 0 0 235.349 0.234 10 0 BCAERN NC(=O)[C@H]1CCCN1Cc1cnc(N)s1 ZINC000086765672 135096563 /nfs/dbraw/zinc/09/65/63/135096563.db2.gz NQKPIMUAKWUPOJ-SSDOTTSWSA-N 0 0 226.305 0.175 10 0 BCAERN COC[C@H](C)CC(=O)N(C)CC1CC(O)C1 ZINC000087436613 135139791 /nfs/dbraw/zinc/13/97/91/135139791.db2.gz LDNJIKSXJUGGJO-KPPDAEKUSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@H]1[C@@H](CO)CC[N@@H+]1Cc1cnc(N)s1 ZINC000261529639 135155920 /nfs/dbraw/zinc/15/59/20/135155920.db2.gz BFBYLBATGOUSGD-JGVFFNPUSA-N 0 0 227.333 0.928 10 0 BCAERN C[C@H]1[C@H](CO)CC[N@@H+]1Cc1cnc(N)s1 ZINC000261529641 135155962 /nfs/dbraw/zinc/15/59/62/135155962.db2.gz BFBYLBATGOUSGD-YUMQZZPRSA-N 0 0 227.333 0.928 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)C[C@H]1C ZINC000261532029 135161690 /nfs/dbraw/zinc/16/16/90/135161690.db2.gz IURQOPYQWAZTNB-HTQZYQBOSA-N 0 0 210.281 0.616 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000261534648 135167828 /nfs/dbraw/zinc/16/78/28/135167828.db2.gz SJJNNKVGCUBGOY-QMMMGPOBSA-N 0 0 226.280 0.139 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1Cc1noc(CN)n1 ZINC000261535497 135169303 /nfs/dbraw/zinc/16/93/03/135169303.db2.gz ZTXOQBQRJFZURG-SFYZADRCSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)[C@@H](C)CO1 ZINC000261535496 135169650 /nfs/dbraw/zinc/16/96/50/135169650.db2.gz ZTXOQBQRJFZURG-JGVFFNPUSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@@H]1C[C@H](C)CN1Cc1noc(CN)n1 ZINC000261538609 135176538 /nfs/dbraw/zinc/17/65/38/135176538.db2.gz YSJWKKYGLFEVPI-JGVFFNPUSA-N 0 0 210.281 0.759 10 0 BCAERN CC(C)NC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084231025 135193459 /nfs/dbraw/zinc/19/34/59/135193459.db2.gz CCBILVXQTOYLCE-IUCAKERBSA-N 0 0 200.282 0.855 10 0 BCAERN CSC[C@@H](C)NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000261560472 135200995 /nfs/dbraw/zinc/20/09/95/135200995.db2.gz ZZLHXDOINZPSHX-RQJHMYQMSA-N 0 0 238.303 0.851 10 0 BCAERN Cc1nccn1CCN1CC(O)(C2CC2)C1 ZINC000084377278 135215611 /nfs/dbraw/zinc/21/56/11/135215611.db2.gz FXTKZXSTPXMGCS-UHFFFAOYSA-N 0 0 221.304 0.648 10 0 BCAERN O=C(c1c[nH]cn1)N1CCC[C@H]1CCCO ZINC000084377469 135215744 /nfs/dbraw/zinc/21/57/44/135215744.db2.gz MTQXLTNZLSNPPK-VIFPVBQESA-N 0 0 223.276 0.787 10 0 BCAERN NCC(F)(F)CNC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000261589053 135230398 /nfs/dbraw/zinc/23/03/98/135230398.db2.gz SVXNZOIBHXPCKL-SFYZADRCSA-N 0 0 218.247 0.743 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261972835 135267688 /nfs/dbraw/zinc/26/76/88/135267688.db2.gz QSUQJHUHSYPUIH-MXWKQRLJSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@@H](NC(=O)[C@H]1NCCO[C@@H]1C)[C@H]1CCCO1 ZINC000262001478 135271308 /nfs/dbraw/zinc/27/13/08/135271308.db2.gz UOJXFTAWNHNJSY-DBIOUOCHSA-N 0 0 242.319 0.047 10 0 BCAERN C[C@H](NC(=O)[C@H]1NCCO[C@@H]1C)[C@@H]1CCCO1 ZINC000262001479 135271310 /nfs/dbraw/zinc/27/13/10/135271310.db2.gz UOJXFTAWNHNJSY-VLEAKVRGSA-N 0 0 242.319 0.047 10 0 BCAERN CCn1nccc1NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000262048910 135275740 /nfs/dbraw/zinc/27/57/40/135275740.db2.gz HEFWWSSPBOJVKU-ZETCQYMHSA-N 0 0 244.245 0.839 10 0 BCAERN C[C@@H]1CCCN1C(=O)[C@H]1NCCO[C@@H]1C ZINC000262129447 135280235 /nfs/dbraw/zinc/28/02/35/135280235.db2.gz GHSBAGGYBXJLGG-BBBLOLIVSA-N 0 0 212.293 0.374 10 0 BCAERN CSCC(=O)N(C)CC1CC(O)C1 ZINC000084453070 135310913 /nfs/dbraw/zinc/31/09/13/135310913.db2.gz FOUZBRJJVMMRII-UHFFFAOYSA-N 0 0 203.307 0.579 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@@H]1CCSC1 ZINC000084453233 135312784 /nfs/dbraw/zinc/31/27/84/135312784.db2.gz WAPJDICJATTXRD-HWOCKDDLSA-N 0 0 229.345 0.969 10 0 BCAERN O=C(N[C@H]1CCCOC1)[C@@H]1CC(F)(F)CN1 ZINC000263279494 135344352 /nfs/dbraw/zinc/34/43/52/135344352.db2.gz UBAUIZQZPVGWKZ-YUMQZZPRSA-N 0 0 234.246 0.279 10 0 BCAERN O=C(NCCOCC1CC1)[C@H]1CC(F)(F)CN1 ZINC000263283854 135344588 /nfs/dbraw/zinc/34/45/88/135344588.db2.gz UQPOTFMYUSLHHN-SECBINFHSA-N 0 0 248.273 0.526 10 0 BCAERN CC[C@H](C)CC(=O)N1CCO[C@@H](CO)C1 ZINC000164476118 135351420 /nfs/dbraw/zinc/35/14/20/135351420.db2.gz CZPGFXVNLYBDQC-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN COCC(=O)NCC1C[C@H](C)O[C@@H](C)C1 ZINC000343120525 135358324 /nfs/dbraw/zinc/35/83/24/135358324.db2.gz DIAFPXGHEAUCCY-IUCAKERBSA-N 0 0 215.293 0.953 10 0 BCAERN CC1(C)CC(C(=O)N2CCO[C@H](CO)C2)C1 ZINC000334370100 135375169 /nfs/dbraw/zinc/37/51/69/135375169.db2.gz OIABSLCKWCVJOF-JTQLQIEISA-N 0 0 227.304 0.642 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)COCCOC ZINC000075373586 135390139 /nfs/dbraw/zinc/39/01/39/135390139.db2.gz UWPXEOPCNDNXHP-VHSXEESVSA-N 0 0 215.293 0.954 10 0 BCAERN CC(C)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000074902125 135390679 /nfs/dbraw/zinc/39/06/79/135390679.db2.gz HPJGPQVQIALLJZ-SECBINFHSA-N 0 0 215.297 0.025 10 0 BCAERN COCCN(CCO)C(=O)N1CCC(C)CC1 ZINC000164531814 135390802 /nfs/dbraw/zinc/39/08/02/135390802.db2.gz KCLFZHWQYINBCQ-UHFFFAOYSA-N 0 0 244.335 0.779 10 0 BCAERN CC(=O)CCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000334410846 135392753 /nfs/dbraw/zinc/39/27/53/135392753.db2.gz MXOMLDGWINAESD-IUCAKERBSA-N 0 0 213.277 0.991 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CNCC(F)(F)F ZINC000078596440 135394436 /nfs/dbraw/zinc/39/44/36/135394436.db2.gz STPNQMGICNRBKM-WDSKDSINSA-N 0 0 210.199 0.663 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)NC1(CO)CCC1 ZINC000334411778 135395355 /nfs/dbraw/zinc/39/53/55/135395355.db2.gz LKEXTLDCNYWOAR-DTWKUNHWSA-N 0 0 228.292 0.378 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](SC)C2)CCOC1 ZINC000335434972 135413645 /nfs/dbraw/zinc/41/36/45/135413645.db2.gz MDWLKQJAIFYZFX-MWLCHTKSSA-N 0 0 245.344 0.756 10 0 BCAERN OC[C@H](O)CSCCOCC(F)F ZINC000308416318 135419469 /nfs/dbraw/zinc/41/94/69/135419469.db2.gz QZEBECZATKTLFJ-LURJTMIESA-N 0 0 216.249 0.355 10 0 BCAERN CO[C@]1(C(=O)NC2CCCC2)CCOC1 ZINC000335693726 135422037 /nfs/dbraw/zinc/42/20/37/135422037.db2.gz VICSOKHBXFDHJQ-LLVKDONJSA-N 0 0 213.277 0.851 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CC(F)(F)F ZINC000335924369 135424207 /nfs/dbraw/zinc/42/42/07/135424207.db2.gz JICXESFACSBOCG-RITPCOANSA-N 0 0 238.209 0.722 10 0 BCAERN O=C(NC1CCCCC1)N[C@@H]1CCCNC1=O ZINC000082283935 135433741 /nfs/dbraw/zinc/43/37/41/135433741.db2.gz LKLYUUXZHOXJRN-SNVBAGLBSA-N 0 0 239.319 0.897 10 0 BCAERN CN(C(=O)[C@@H]1COCCN1)C1CCCC1 ZINC000083872308 135458412 /nfs/dbraw/zinc/45/84/12/135458412.db2.gz SFVBFQQRYMKJQM-JTQLQIEISA-N 0 0 212.293 0.376 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1CCC[C@H]1C)S(N)(=O)=O ZINC000345266428 135469540 /nfs/dbraw/zinc/46/95/40/135469540.db2.gz OAYUOVHLAXLJPO-VGMNWLOBSA-N 0 0 248.348 0.216 10 0 BCAERN CC[C@H](CSC)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000091148652 135559282 /nfs/dbraw/zinc/55/92/82/135559282.db2.gz KUCWFYZYDDQOPE-DTWKUNHWSA-N 0 0 244.360 0.723 10 0 BCAERN Cc1ncoc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000093295293 135591713 /nfs/dbraw/zinc/59/17/13/135591713.db2.gz PASRUCBIUAURNE-BDAKNGLRSA-N 0 0 224.260 0.874 10 0 BCAERN CN1C(=O)CC[C@@H]1C(=O)N1CC(=O)CC1(C)C ZINC000334920868 135842190 /nfs/dbraw/zinc/84/21/90/135842190.db2.gz HMYLXYOOQUTMHP-SECBINFHSA-N 0 0 238.287 0.187 10 0 BCAERN CC1CC(NC(=O)N[C@@H]2CCCNC2=O)C1 ZINC000335386659 136089311 /nfs/dbraw/zinc/08/93/11/136089311.db2.gz FUCJNIRSQSHFNS-AMDVSUOASA-N 0 0 225.292 0.363 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cccc(O)c1 ZINC000281687569 397757412 /nfs/dbraw/zinc/75/74/12/397757412.db2.gz ATYAXNCTVTZTGE-KWQFWETISA-N 0 0 248.282 0.789 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000103393136 397779143 /nfs/dbraw/zinc/77/91/43/397779143.db2.gz DTNHKGTWWLKWFA-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@@]1(c2cccc(O)c2)NNC(=O)CO1 ZINC000098084846 397812421 /nfs/dbraw/zinc/81/24/21/397812421.db2.gz TUITUIWAVUZKLG-SNVBAGLBSA-N 0 0 208.217 0.216 10 0 BCAERN O=C(Nc1cccnc1)[C@@H]1CNC(=O)C1 ZINC000110348956 397812846 /nfs/dbraw/zinc/81/28/46/397812846.db2.gz QIHGNAYKXHHIJD-ZETCQYMHSA-N 0 0 205.217 0.156 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ccnc2cccnc21 ZINC000382265673 397930635 /nfs/dbraw/zinc/93/06/35/397930635.db2.gz YCINGPZRFLFDCV-GZMMTYOYSA-N 0 0 215.256 0.844 10 0 BCAERN O=C([C@H]1CCC(F)(F)C1)N1CCO[C@H](CO)C1 ZINC000302196556 397906811 /nfs/dbraw/zinc/90/68/11/397906811.db2.gz NMZRPJOSCMHVDL-IUCAKERBSA-N 0 0 249.257 0.642 10 0 BCAERN NC(=O)NC1CCN(C(=O)C(F)(F)F)CC1 ZINC000306864204 397920954 /nfs/dbraw/zinc/92/09/54/397920954.db2.gz KXYOTYOOJNBPDE-UHFFFAOYSA-N 0 0 239.197 0.208 10 0 BCAERN Cn1cc(C(=O)NC#N)nc1Br ZINC000575597764 398016860 /nfs/dbraw/zinc/01/68/60/398016860.db2.gz YNEIVKHDFCBPGZ-UHFFFAOYSA-N 0 0 229.037 0.393 10 0 BCAERN CC(C)CC(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000584883734 397981265 /nfs/dbraw/zinc/98/12/65/397981265.db2.gz AMFGFBSJSBALOV-UHFFFAOYSA-N 0 0 242.319 0.698 10 0 BCAERN O=S(=O)(CCC1CC1)NCc1cn[nH]c1 ZINC000389445165 398093182 /nfs/dbraw/zinc/09/31/82/398093182.db2.gz MPCUYCPWWFMCOI-UHFFFAOYSA-N 0 0 229.305 0.629 10 0 BCAERN O=C1CCCC[C@H]1C1=CC=C[C@H](O)[C@@H]1O ZINC000013509178 398073538 /nfs/dbraw/zinc/07/35/38/398073538.db2.gz MBPVEBJKFNALAJ-KPXOXKRLSA-N 0 0 208.257 0.964 10 0 BCAERN Cn1cc(-c2ccncc2/C=C/C(N)=O)cn1 ZINC000584627432 398080116 /nfs/dbraw/zinc/08/01/16/398080116.db2.gz SAMVZXRRXPSQOE-NSCUHMNNSA-N 0 0 228.255 0.981 10 0 BCAERN CC(=O)OCCCCC(=O)COC(C)=O ZINC000584627355 398080165 /nfs/dbraw/zinc/08/01/65/398080165.db2.gz UXOFHWQYISJHNK-UHFFFAOYSA-N 0 0 216.233 0.852 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)Nc1cn[nH]c1 ZINC000035237470 398092071 /nfs/dbraw/zinc/09/20/71/398092071.db2.gz BIJJGHJAPXITFQ-SSDOTTSWSA-N 0 0 248.242 0.760 10 0 BCAERN CC[C@H](NC(=O)/C=C/c1ccco1)C(N)=O ZINC000291693156 398098648 /nfs/dbraw/zinc/09/86/48/398098648.db2.gz MVOFUMXXZJNWKX-CYNONHLPSA-N 0 0 222.244 0.673 10 0 BCAERN CN1CC(NC2N=NC(=S)S2)C1 ZINC000307353520 398100275 /nfs/dbraw/zinc/10/02/75/398100275.db2.gz CRKOZGAZCLXQNC-UHFFFAOYSA-N 0 0 202.308 0.553 10 0 BCAERN O=CN1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000222914456 398125777 /nfs/dbraw/zinc/12/57/77/398125777.db2.gz SWYFKHOGISTEJU-JTQLQIEISA-N 0 0 210.277 0.477 10 0 BCAERN CC(C)NC(=O)CN(C)c1ncccc1N ZINC000042602918 167052879 /nfs/dbraw/zinc/05/28/79/167052879.db2.gz CUDYZUQTJNUBJJ-UHFFFAOYSA-N 0 0 222.292 0.625 10 0 BCAERN Cn1ccc(C(=O)CSC[C@H](O)CO)c1 ZINC000086661043 322869059 /nfs/dbraw/zinc/86/90/59/322869059.db2.gz MDHLAMPMJDERTB-SECBINFHSA-N 0 0 229.301 0.294 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)NCC1CC(O)C1 ZINC000086759311 322869112 /nfs/dbraw/zinc/86/91/12/322869112.db2.gz CQEKYONPALEHBK-NFTFJBJSSA-N 0 0 213.277 0.299 10 0 BCAERN COC[C@H](C)C(=O)NC1CCOCC1 ZINC000103382906 174526594 /nfs/dbraw/zinc/52/65/94/174526594.db2.gz UNBOFWODXUSTHQ-QMMMGPOBSA-N 0 0 201.266 0.564 10 0 BCAERN CC(C)NCc1noc(-c2cnn(C)c2)n1 ZINC000051861177 167123088 /nfs/dbraw/zinc/12/30/88/167123088.db2.gz AVOHJMBBAPGEEK-UHFFFAOYSA-N 0 0 221.264 0.968 10 0 BCAERN CCc1nnc(CN2CCO[C@@H](CO)C2)s1 ZINC000680061678 487529526 /nfs/dbraw/zinc/52/95/26/487529526.db2.gz QNZIFTVPOIYHAP-MRVPVSSYSA-N 0 0 243.332 0.294 10 0 BCAERN Cc1ccc(N[C@@H]2CCC(=O)N[C@@H]2C)nn1 ZINC000392983338 487559218 /nfs/dbraw/zinc/55/92/18/487559218.db2.gz MDHCHTLOTKDURQ-RKDXNWHRSA-N 0 0 220.276 0.286 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCc2ncc[nH]2)O1 ZINC000087924112 322886441 /nfs/dbraw/zinc/88/64/41/322886441.db2.gz XMBFNJHLWZRDHL-SFYZADRCSA-N 0 0 209.249 0.593 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCc2cc[nH]n2)O1 ZINC000087917312 322886993 /nfs/dbraw/zinc/88/69/93/322886993.db2.gz RMUSQHHOLOZAAB-APPZFPTMSA-N 0 0 209.249 0.593 10 0 BCAERN O=C1NCC[C@H]1NCc1cccc2c1OCO2 ZINC000676234731 487564234 /nfs/dbraw/zinc/56/42/34/487564234.db2.gz LORZMNIHBNMABA-SECBINFHSA-N 0 0 234.255 0.393 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCOC1)[C@H](C)O ZINC000307139318 177004286 /nfs/dbraw/zinc/00/42/86/177004286.db2.gz BMTMEDYVDYOVBC-VGMNWLOBSA-N 0 0 201.266 0.299 10 0 BCAERN CC(C)OCC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000335476772 167180489 /nfs/dbraw/zinc/18/04/89/167180489.db2.gz YAFQCDMKWUKYMC-UWVGGRQHSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)C(C)(C)[NH3+] ZINC000324353601 487580561 /nfs/dbraw/zinc/58/05/61/487580561.db2.gz PKIVJTRNKYGOHR-SSDOTTSWSA-N 0 0 202.298 0.247 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCC(C)(CO)CO ZINC000393871750 487587567 /nfs/dbraw/zinc/58/75/67/487587567.db2.gz KQHHTTUXPKHBRF-ZJUUUORDSA-N 0 0 229.320 0.530 10 0 BCAERN O=S(=O)(NCC1CC(O)C1)c1cccs1 ZINC000084448337 322913482 /nfs/dbraw/zinc/91/34/82/322913482.db2.gz HRWCGJHFQSJVIP-UHFFFAOYSA-N 0 0 247.341 0.797 10 0 BCAERN COCc1noc(CN[C@H](C)COC)n1 ZINC000308970581 487602475 /nfs/dbraw/zinc/60/24/75/487602475.db2.gz ZCNHZMUQIXGSQO-SSDOTTSWSA-N 0 0 215.253 0.341 10 0 BCAERN COCc1noc(CN[C@@H](C)COC)n1 ZINC000308970582 487602495 /nfs/dbraw/zinc/60/24/95/487602495.db2.gz ZCNHZMUQIXGSQO-ZETCQYMHSA-N 0 0 215.253 0.341 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CN2CCC1CC2 ZINC000083927207 167319240 /nfs/dbraw/zinc/31/92/40/167319240.db2.gz KZOBODNMZRAYRO-JTQLQIEISA-N 0 0 232.349 0.408 10 0 BCAERN CC(C)S(=O)(=O)N(C)c1ccncc1N ZINC000042140808 167319067 /nfs/dbraw/zinc/31/90/67/167319067.db2.gz ZQUDIQVWLLHUOB-UHFFFAOYSA-N 0 0 229.305 0.838 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] ZINC000218927590 409829372 /nfs/dbraw/zinc/82/93/72/409829372.db2.gz ZMQMXSUZAMGDJU-AEJSXWLSSA-N 0 0 242.319 0.873 10 0 BCAERN Cc1cc(C)cc(CNC(=O)[C@H]2COCCN2)c1 ZINC000662864290 409957542 /nfs/dbraw/zinc/95/75/42/409957542.db2.gz PEIHJIPDUVYYFI-CYBMUJFWSA-N 0 0 248.326 0.908 10 0 BCAERN C[C@@H]1SCC[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000308925677 409938127 /nfs/dbraw/zinc/93/81/27/409938127.db2.gz KLFLDWIIAAJZNL-XLPZGREQSA-N 0 0 228.317 0.133 10 0 BCAERN COc1ncc(CN[C@@H]2CCCNC2=O)s1 ZINC000390472048 410024480 /nfs/dbraw/zinc/02/44/80/410024480.db2.gz HPIJZMSVVQJRJJ-MRVPVSSYSA-N 0 0 241.316 0.520 10 0 BCAERN CC(C)(C)CN(CC(=O)[O-])C(=O)[C@H]1CC[NH2+]C1 ZINC000663282108 410095674 /nfs/dbraw/zinc/09/56/74/410095674.db2.gz RACSZQBJRXAYJM-VIFPVBQESA-N 0 0 242.319 0.555 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)NCC(=O)OC ZINC000034939921 169755638 /nfs/dbraw/zinc/75/56/38/169755638.db2.gz YSCPCETZCGPUBI-MRVPVSSYSA-N 0 0 216.281 0.006 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1cc(N)cn1 ZINC000020420439 169758643 /nfs/dbraw/zinc/75/86/43/169758643.db2.gz NIRQESWWIUBJFO-QMMMGPOBSA-N 0 0 210.281 0.895 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)NCc2nc[nH]n2)c1 ZINC000037920301 166437499 /nfs/dbraw/zinc/43/74/99/166437499.db2.gz NKLRUDKGDRPHHJ-UHFFFAOYSA-N 0 0 233.231 0.265 10 0 BCAERN COC(=O)C(O)=CC(=O)c1ccccn1 ZINC000101816999 410627367 /nfs/dbraw/zinc/62/73/67/410627367.db2.gz FWWQGYDNRLWYPI-UHFFFAOYSA-N 0 0 207.185 0.397 10 0 BCAERN CC(C)(C)OC(=O)CN[C@H]1CCC(=O)NC1 ZINC000082515943 166641932 /nfs/dbraw/zinc/64/19/32/166641932.db2.gz CYYWGDRZAXNTDJ-QMMMGPOBSA-N 0 0 228.292 0.196 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H]([NH3+])CC(=O)[O-] ZINC000039094057 166662711 /nfs/dbraw/zinc/66/27/11/166662711.db2.gz LVALTDDPAWXCES-ZCFIWIBFSA-N 0 0 218.253 0.313 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)CC[C@H]1CCC[NH2+]1 ZINC000393821232 410762556 /nfs/dbraw/zinc/76/25/56/410762556.db2.gz BVEBJSFGLVTMRH-SNVBAGLBSA-N 0 0 242.319 0.842 10 0 BCAERN CC(C)CN(C)C(=O)Cn1cc(N)cn1 ZINC000035321214 166930807 /nfs/dbraw/zinc/93/08/07/166930807.db2.gz AEUYVCUTMGIKEV-UHFFFAOYSA-N 0 0 210.281 0.580 10 0 BCAERN Cc1n[n-]c(=NCCC2(C[NH3+])CC2)s1 ZINC000395910768 410866237 /nfs/dbraw/zinc/86/62/37/410866237.db2.gz QUQOERUKOSDGDB-UHFFFAOYSA-N 0 0 212.322 0.809 10 0 BCAERN CC(C)NC(=O)CNc1ccc(N)cn1 ZINC000036781679 167061883 /nfs/dbraw/zinc/06/18/83/167061883.db2.gz HGMNBGLOLGAKGV-UHFFFAOYSA-N 0 0 208.265 0.600 10 0 BCAERN CC(C)NC(=O)[C@@H](C)[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062133539 167079669 /nfs/dbraw/zinc/07/96/69/167079669.db2.gz RTBHUILWCRPFLC-BDAKNGLRSA-N 0 0 228.292 0.306 10 0 BCAERN CC(C)[NH2+]C1(C(=O)[O-])CCS(=O)(=O)CC1 ZINC000044410792 167092632 /nfs/dbraw/zinc/09/26/32/167092632.db2.gz BKXBQRWJHHDZMT-UHFFFAOYSA-N 0 0 235.305 0.016 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@@H](CC(=O)[O-])C1 ZINC000054303123 167094213 /nfs/dbraw/zinc/09/42/13/167094213.db2.gz QMRVEVPNXXUVEH-JTQLQIEISA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)[NH2+][C@H](C(=O)[O-])C1CCOCC1 ZINC000052178981 167137397 /nfs/dbraw/zinc/13/73/97/167137397.db2.gz SHQDENCUFCQABC-VIFPVBQESA-N 0 0 201.266 0.864 10 0 BCAERN CC(C)Nc1c(N=O)c(=O)[nH]c(=O)n1C ZINC000039097318 167142702 /nfs/dbraw/zinc/14/27/02/167142702.db2.gz ORJBRBJCUMRUCJ-UHFFFAOYSA-N 0 0 212.209 0.292 10 0 BCAERN CC(C)OC(=O)Cn1cc(N)ccc1=O ZINC000043446564 167161106 /nfs/dbraw/zinc/16/11/06/167161106.db2.gz SZZHIBQYSIJODS-UHFFFAOYSA-N 0 0 210.233 0.382 10 0 BCAERN CC(C)OCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337792213 167201492 /nfs/dbraw/zinc/20/14/92/167201492.db2.gz UGTWHNOFDBOJDB-ZJUUUORDSA-N 0 0 242.319 0.585 10 0 BCAERN CC(C)S(=O)(=O)c1nnc([C@H](C)N)o1 ZINC000026479650 167320683 /nfs/dbraw/zinc/32/06/83/167320683.db2.gz YERYJIAKCQVGQV-YFKPBYRVSA-N 0 0 219.266 0.271 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055164939 167365326 /nfs/dbraw/zinc/36/53/26/167365326.db2.gz JEACERMRNUHPGF-ZCFIWIBFSA-N 0 0 211.269 0.503 10 0 BCAERN CC(C)[C@@H](C)NC(=O)CNC(=O)c1ccccn1 ZINC000172502157 167373553 /nfs/dbraw/zinc/37/35/53/167373553.db2.gz VTFQTISJPCHTAG-SNVBAGLBSA-N 0 0 249.314 0.972 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1cnc(N)n1 ZINC000038038640 167374781 /nfs/dbraw/zinc/37/47/81/167374781.db2.gz SOXNKYDGOSHARB-SSDOTTSWSA-N 0 0 211.269 0.021 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1ccc(N)nn1 ZINC000050700727 167378678 /nfs/dbraw/zinc/37/86/78/167378678.db2.gz BLKWYIIQQAOSQF-SSDOTTSWSA-N 0 0 208.265 0.833 10 0 BCAERN CC(C)[C@@H](N)C(=O)/N=c1/sccn1C ZINC000122998890 167410476 /nfs/dbraw/zinc/41/04/76/167410476.db2.gz FSZBOYLHSUACGH-UQHWUIMISA-N 0 0 213.306 0.497 10 0 BCAERN CC(C)[C@@H](NC(=O)c1cccc(N)c1)C(N)=O ZINC000108260300 167429270 /nfs/dbraw/zinc/42/92/70/167429270.db2.gz KTOUQEDFDFSBLQ-SNVBAGLBSA-N 0 0 235.287 0.509 10 0 BCAERN CNc1ncnc(F)c1Br ZINC000575519771 410966344 /nfs/dbraw/zinc/96/63/44/410966344.db2.gz UXBDCTSPWNBKAX-UHFFFAOYSA-N 0 0 206.018 1.420 10 0 BCAERN Cc1nc(CNC(=O)[C@H]2CNC(=O)C2)cs1 ZINC000110360735 411083887 /nfs/dbraw/zinc/08/38/87/411083887.db2.gz NPVWDOANIWLZKV-SSDOTTSWSA-N 0 0 239.300 0.204 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)c1ccccn1 ZINC000110357767 411083988 /nfs/dbraw/zinc/08/39/88/411083988.db2.gz INTNUZGOXCURHR-BDAKNGLRSA-N 0 0 233.271 0.395 10 0 BCAERN CCOc1cc(N[C@@H](CC)C(N)=O)nc(C)n1 ZINC000393638571 411037504 /nfs/dbraw/zinc/03/75/04/411037504.db2.gz QKBPYDSCNCSJGU-QMMMGPOBSA-N 0 0 238.291 0.860 10 0 BCAERN CCCN(Cc1noc(CN)n1)C1CC1 ZINC000300929061 411127898 /nfs/dbraw/zinc/12/78/98/411127898.db2.gz QSTQYYNGKDWEPX-UHFFFAOYSA-N 0 0 210.281 0.903 10 0 BCAERN CN(C)C(=O)c1ccc(N2CCCCN2)nc1 ZINC000400248673 411152029 /nfs/dbraw/zinc/15/20/29/411152029.db2.gz JKOVQMWWTINUDJ-UHFFFAOYSA-N 0 0 234.303 0.888 10 0 BCAERN CC(C)n1ccnc(N2CC[C@H](CO)C2)c1=O ZINC000061769691 167769343 /nfs/dbraw/zinc/76/93/43/167769343.db2.gz VBZNXQUVGDDTAC-JTQLQIEISA-N 0 0 237.303 0.643 10 0 BCAERN Nc1ccc(CN2CCn3ccnc3C2)cn1 ZINC000062321053 411201765 /nfs/dbraw/zinc/20/17/65/411201765.db2.gz DKHDCCFMCAYBRT-UHFFFAOYSA-N 0 0 229.287 0.876 10 0 BCAERN C[NH2+]C[C@@H]([NH3+])C[C@H](CC(=O)[O-])C(F)(F)F ZINC000521400703 411211754 /nfs/dbraw/zinc/21/17/54/411211754.db2.gz CKWAUZMBYAYPFG-RITPCOANSA-N 0 0 228.214 0.576 10 0 BCAERN CCn1c(C)nnc1CN(C[C@H](C)O)C1CC1 ZINC000653899007 411214763 /nfs/dbraw/zinc/21/47/63/411214763.db2.gz VILKYHZXLZYDJL-VIFPVBQESA-N 0 0 238.335 0.952 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)nc1 ZINC000128829090 411227114 /nfs/dbraw/zinc/22/71/14/411227114.db2.gz KATGRFYXGUEWFD-NXEZZACHSA-N 0 0 235.287 0.697 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccnc(N)c2)C1 ZINC000616598887 411232612 /nfs/dbraw/zinc/23/26/12/411232612.db2.gz UQWDBPANRBWGIF-NSHDSACASA-N 0 0 235.287 0.626 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccc(N)nc2)CC1 ZINC000616665473 411233017 /nfs/dbraw/zinc/23/30/17/411233017.db2.gz KKMAPWQTPREIKW-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN C[NH2+][C@@H](C)C(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000310443384 411238174 /nfs/dbraw/zinc/23/81/74/411238174.db2.gz TUECEIVULIFJTG-ONGXEEELSA-N 0 0 236.319 0.692 10 0 BCAERN CCC[C@H](NC(=O)CC[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000310520059 411239357 /nfs/dbraw/zinc/23/93/57/411239357.db2.gz WLJRPZKBSNKXEV-ZJUUUORDSA-N 0 0 242.319 0.888 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1cc(N)n[nH]1 ZINC000616641770 411241704 /nfs/dbraw/zinc/24/17/04/411241704.db2.gz PFMULFMLENRXSX-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616678251 411242084 /nfs/dbraw/zinc/24/20/84/411242084.db2.gz WCNHXYSOSBIHER-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@@H](c2c[nH]nc2N)C1 ZINC000616677758 411261350 /nfs/dbraw/zinc/26/13/50/411261350.db2.gz VQTXZOHNBUFRFV-SSDOTTSWSA-N 0 0 226.236 0.132 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616639861 411261403 /nfs/dbraw/zinc/26/14/03/411261403.db2.gz QOVOLTYYVURQKH-SSDOTTSWSA-N 0 0 226.236 0.132 10 0 BCAERN COC(=O)N1CCO[C@@H](n2ccc(N)n2)C1 ZINC000616676811 411261730 /nfs/dbraw/zinc/26/17/30/411261730.db2.gz MCGBRJLNRFDEGS-MRVPVSSYSA-N 0 0 226.236 0.063 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616675384 411261819 /nfs/dbraw/zinc/26/18/19/411261819.db2.gz AFTARYVFIVNTGH-SSDOTTSWSA-N 0 0 226.236 0.132 10 0 BCAERN C[C@H]1CN[C@@H](c2ccc(C=O)cc2)C(=O)N1 ZINC000536959554 411266174 /nfs/dbraw/zinc/26/61/74/411266174.db2.gz KHCBYRCXFMTEID-KWQFWETISA-N 0 0 218.256 0.648 10 0 BCAERN CC1(C)C(=O)NCCN1CC(=O)c1ccc[nH]1 ZINC000104139332 167876618 /nfs/dbraw/zinc/87/66/18/167876618.db2.gz DZXFJNROJSRDAZ-UHFFFAOYSA-N 0 0 235.287 0.408 10 0 BCAERN CC1(C)C(C(=O)[O-])[N+](=O)C(C)(C)N1O ZINC000100074212 167879664 /nfs/dbraw/zinc/87/96/64/167879664.db2.gz YGLMRTJWKQZIES-UHFFFAOYSA-N 0 0 201.202 0.198 10 0 BCAERN C[C@H](Nc1cc(C#N)cnn1)[C@@H]1CCCO1 ZINC000396939137 411305305 /nfs/dbraw/zinc/30/53/05/411305305.db2.gz SILMDIKSGYUPCS-WPRPVWTQSA-N 0 0 218.260 1.328 10 0 BCAERN C[C@H](N)c1nnc(NC2CSC2)o1 ZINC000575549738 411317790 /nfs/dbraw/zinc/31/77/90/411317790.db2.gz MQLSQQIMUIMVAJ-BYPYZUCNSA-N 0 0 200.267 0.617 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@H]1COCCO1 ZINC000652480868 411252634 /nfs/dbraw/zinc/25/26/34/411252634.db2.gz UQGOXSMPUFTFAW-GXSJLCMTSA-N 0 0 229.276 0.341 10 0 BCAERN Nc1ccccc1CC(=O)N[C@@H]1CCCNC1=O ZINC000050397054 411257422 /nfs/dbraw/zinc/25/74/22/411257422.db2.gz AHFBGNKJUVRMOW-LLVKDONJSA-N 0 0 247.298 0.206 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cc(N)n[nH]2)C1 ZINC000616657194 411261058 /nfs/dbraw/zinc/26/10/58/411261058.db2.gz BSXBLYNBJOTAMO-SSDOTTSWSA-N 0 0 240.263 0.174 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)[C@H](C)CO1 ZINC000403947466 411368384 /nfs/dbraw/zinc/36/83/84/411368384.db2.gz KRMIBFGPEYBYHL-OPRDCNLKSA-N 0 0 240.303 0.148 10 0 BCAERN CC1(CS(=O)(=O)N2CCCCC2)COC1 ZINC000336310681 168052084 /nfs/dbraw/zinc/05/20/84/168052084.db2.gz JGBAHAQYJNKYOK-UHFFFAOYSA-N 0 0 233.333 0.839 10 0 BCAERN CC1(NC(=O)[C@@H]2CNC(=O)C2)CCCC1 ZINC000110361870 168058568 /nfs/dbraw/zinc/05/85/68/168058568.db2.gz QDOYZLQKFNJLPD-QMMMGPOBSA-N 0 0 210.277 0.571 10 0 BCAERN CC1=CC(=O)N([C@H](CO)Cc2ccccc2)C1=O ZINC000063219135 168092930 /nfs/dbraw/zinc/09/29/30/168092930.db2.gz ZAZKKVWSHKKRPV-LBPRGKRZSA-N 0 0 245.278 0.905 10 0 BCAERN CC1=NC(N(C)C)=C([N+](=O)[O-])C2=NCCN21 ZINC000039110597 168133167 /nfs/dbraw/zinc/13/31/67/168133167.db2.gz AVJNMAHJLAKFFF-UHFFFAOYSA-N 0 0 223.236 0.140 10 0 BCAERN CC1=NO[C@@](C)(CNC(=O)[C@@H]2CCCO2)C1 ZINC000064555518 168136713 /nfs/dbraw/zinc/13/67/13/168136713.db2.gz JKLKEVYCIOMGKO-GXSJLCMTSA-N 0 0 226.276 0.837 10 0 BCAERN CC1CC(NC(=O)C2=NNC(=O)CC2)C1 ZINC000128833826 168140292 /nfs/dbraw/zinc/14/02/92/168140292.db2.gz BCYXNWALHIFMKU-UHFFFAOYSA-N 0 0 209.249 0.167 10 0 BCAERN CC1CCC(NC(=O)C2=NNC(=O)CC2)CC1 ZINC000006833719 168159591 /nfs/dbraw/zinc/15/95/91/168159591.db2.gz IAEWXGOIZRWMMS-UHFFFAOYSA-N 0 0 237.303 0.947 10 0 BCAERN CC1CCN(C(=O)N[C@@H]2COC[C@H]2O)CC1 ZINC000323127692 168174850 /nfs/dbraw/zinc/17/48/50/168174850.db2.gz OUXFBNWTKYWCGZ-NXEZZACHSA-N 0 0 228.292 0.188 10 0 BCAERN CCC(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000127547221 168218658 /nfs/dbraw/zinc/21/86/58/168218658.db2.gz HZSHEKJYTKMJKR-JTQLQIEISA-N 0 0 222.292 0.927 10 0 BCAERN CCC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000117286543 168220972 /nfs/dbraw/zinc/22/09/72/168220972.db2.gz OEFBFYMQHHREEK-JTQLQIEISA-N 0 0 214.309 0.576 10 0 BCAERN CCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081588350 168241309 /nfs/dbraw/zinc/24/13/09/168241309.db2.gz IBAYKSHMHSWGBQ-QMMMGPOBSA-N 0 0 208.265 0.948 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCCC[C@@H]1CC(=O)[O-] ZINC000656856615 411385333 /nfs/dbraw/zinc/38/53/33/411385333.db2.gz PEYASVVIAOBAIW-NXEZZACHSA-N 0 0 242.319 0.970 10 0 BCAERN N#Cc1cnnc(NC[C@@H]2CCC[C@@H]2O)c1 ZINC000396921346 411386638 /nfs/dbraw/zinc/38/66/38/411386638.db2.gz ZGWXTCLKZFFBFZ-UWVGGRQHSA-N 0 0 218.260 0.921 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)C[C@H](O)C2CC2)O1 ZINC000305076427 411400090 /nfs/dbraw/zinc/40/00/90/411400090.db2.gz OABQLHDWLPPUCL-DVVUODLYSA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)N1CCOC[C@H]1c1c[nH]nc1N ZINC000616641575 411408617 /nfs/dbraw/zinc/40/86/17/411408617.db2.gz JHKJYNJPUPZQQG-VIFPVBQESA-N 0 0 210.281 0.774 10 0 BCAERN O=c1[nH]ccn1C[C@@H](O)c1ccsc1 ZINC000231991820 411434845 /nfs/dbraw/zinc/43/48/45/411434845.db2.gz SYDPRMHOTSDXCI-MRVPVSSYSA-N 0 0 210.258 0.972 10 0 BCAERN CCC1N=NC(=S)N1[C@@H]1CNC(=O)C1 ZINC000229008735 411448429 /nfs/dbraw/zinc/44/84/29/411448429.db2.gz WDWPFZBWJMKBEI-YFKPBYRVSA-N 0 0 212.278 0.190 10 0 BCAERN C[C@H]1C[C@@H]1NCc1nnn(C(C)(C)C)n1 ZINC000657347149 411471838 /nfs/dbraw/zinc/47/18/38/411471838.db2.gz UYKHANUPPVKSOH-YUMQZZPRSA-N 0 0 209.297 0.926 10 0 BCAERN Cc1nc(CN[C@@H]2CCCNC2=O)[nH]c1C ZINC000657337669 411472147 /nfs/dbraw/zinc/47/21/47/411472147.db2.gz FEBSLGKMWGSGMD-SECBINFHSA-N 0 0 222.292 0.395 10 0 BCAERN NC(=O)CCCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300704759 411491258 /nfs/dbraw/zinc/49/12/58/411491258.db2.gz LHPQEMDNIABDNM-ILWJIGKKSA-N 0 0 224.304 0.804 10 0 BCAERN OC[C@@H]1CN(CCO[C@@H]2CC2(F)F)CCO1 ZINC000659997903 411523811 /nfs/dbraw/zinc/52/38/11/411523811.db2.gz FEIJNBVZOWOHJD-DTWKUNHWSA-N 0 0 237.246 0.104 10 0 BCAERN CCN1C[C@H](N)c2sccc2S1(=O)=O ZINC000058824827 170039900 /nfs/dbraw/zinc/03/99/00/170039900.db2.gz UNAVQBBPJCGGPH-LURJTMIESA-N 0 0 232.330 0.772 10 0 BCAERN CC(C)n1ccnc1CN[C@@H]1CCNC1=O ZINC000657522115 411540747 /nfs/dbraw/zinc/54/07/47/411540747.db2.gz FXMPVZZVZORIPF-SECBINFHSA-N 0 0 222.292 0.442 10 0 BCAERN CCNC(=O)CCN(CC(=O)OCC)C(C)C ZINC000049572798 170050861 /nfs/dbraw/zinc/05/08/61/170050861.db2.gz VLSKZJIBFWYODY-UHFFFAOYSA-N 0 0 244.335 0.786 10 0 BCAERN CCNC(=O)CCOC(=O)c1ccc(N)cc1 ZINC000051762240 170053541 /nfs/dbraw/zinc/05/35/41/170053541.db2.gz PGASBIYFXGCKOQ-UHFFFAOYSA-N 0 0 236.271 0.952 10 0 BCAERN CCNC(=O)CN(C)c1cc(F)ccc1N ZINC000052121798 170054712 /nfs/dbraw/zinc/05/47/12/170054712.db2.gz XCDZJRTZEOLDIS-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN CCNC(=O)CN(C)c1c(C=O)c(C)nn1C ZINC000049727435 170055055 /nfs/dbraw/zinc/05/50/55/170055055.db2.gz OUKVNWLHGZMSED-UHFFFAOYSA-N 0 0 238.291 0.113 10 0 BCAERN CCNC(=O)CNCC(=O)OC(C)(C)C ZINC000037394356 170064706 /nfs/dbraw/zinc/06/47/06/170064706.db2.gz YEPICYBMIKSTJJ-UHFFFAOYSA-N 0 0 216.281 0.054 10 0 BCAERN CCNC(=O)CNc1nsnc1Cl ZINC000037372450 170067131 /nfs/dbraw/zinc/06/71/31/170067131.db2.gz GNGJLLUBDNQKQT-UHFFFAOYSA-N 0 0 220.685 0.740 10 0 BCAERN CCNC(=O)Cn1c(N)cc2ccccc2c1=O ZINC000036780120 170070982 /nfs/dbraw/zinc/07/09/82/170070982.db2.gz LAGFLUBKDQXHHZ-UHFFFAOYSA-N 0 0 245.282 0.720 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=NC[C@@H](C)S1 ZINC000049221623 170088031 /nfs/dbraw/zinc/08/80/31/170088031.db2.gz QVXQVPJSIAEZCL-RNFRBKRXSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@H](C)N(CC)CC(=O)OC ZINC000050066287 170092544 /nfs/dbraw/zinc/09/25/44/170092544.db2.gz JUTWBFJXGUJRNR-QMMMGPOBSA-N 0 0 216.281 0.006 10 0 BCAERN CCNC(=O)[C@H](C)[N@@H+]1CC[C@](CC)(C(=O)[O-])C1 ZINC000062936907 170093009 /nfs/dbraw/zinc/09/30/09/170093009.db2.gz BCDDPZWASSWYNS-CABZTGNLSA-N 0 0 242.319 0.698 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)c1cccc(C)c1N ZINC000035141177 170094227 /nfs/dbraw/zinc/09/42/27/170094227.db2.gz SCZOOQNTLZARRE-VIFPVBQESA-N 0 0 249.314 0.832 10 0 BCAERN CCNC(=O)c1[nH]nc2ccc(N)cc21 ZINC000048277443 170099180 /nfs/dbraw/zinc/09/91/80/170099180.db2.gz NKRSWTIJWADEHH-UHFFFAOYSA-N 0 0 204.233 0.895 10 0 BCAERN CCNS(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000306495657 170134712 /nfs/dbraw/zinc/13/47/12/170134712.db2.gz QKTRIKOHDKVTTQ-HTQZYQBOSA-N 0 0 204.295 0.325 10 0 BCAERN CCNS(=O)(=O)c1ccc(CO)cc1 ZINC000049815826 170136998 /nfs/dbraw/zinc/13/69/98/170136998.db2.gz GQGJCEJWMLPJLL-UHFFFAOYSA-N 0 0 215.274 0.477 10 0 BCAERN CCNS(=O)(=O)c1ccccc1C(N)=S ZINC000019436035 170137021 /nfs/dbraw/zinc/13/70/21/170137021.db2.gz LNHYRLOVUSTYBZ-UHFFFAOYSA-N 0 0 244.341 0.619 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N[C@](C)(C(=O)[O-])C1CC1 ZINC000061273280 170139250 /nfs/dbraw/zinc/13/92/50/170139250.db2.gz CXELJHSZDWAUNA-UFBFGSQYSA-N 0 0 242.319 0.744 10 0 BCAERN CC[NH2+][C@@H](CC(=O)N(CC)CC)C(=O)[O-] ZINC000005650448 170143250 /nfs/dbraw/zinc/14/32/50/170143250.db2.gz WOQAXLUWURNADZ-QMMMGPOBSA-N 0 0 216.281 0.308 10 0 BCAERN CC[NH2+][C@@H](COc1ccccc1CO)C(=O)[O-] ZINC000104338090 170146579 /nfs/dbraw/zinc/14/65/79/170146579.db2.gz DSYLDAAIPDSLJB-JTQLQIEISA-N 0 0 239.271 0.620 10 0 BCAERN CCN[C@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000026494188 170163393 /nfs/dbraw/zinc/16/33/93/170163393.db2.gz DOECPIYLTPSZTA-GFCCVEGCSA-N 0 0 249.314 0.375 10 0 BCAERN CCNc1cc(C(N)=O)cc(C(N)=O)c1 ZINC000020185878 170171044 /nfs/dbraw/zinc/17/10/44/170171044.db2.gz VAVFLCWPMQCCDK-UHFFFAOYSA-N 0 0 207.233 0.316 10 0 BCAERN CCNc1cc(-c2n[nH]c(CO)n2)ccn1 ZINC000029398217 170171503 /nfs/dbraw/zinc/17/15/03/170171503.db2.gz YDNKZOLPZHUNFS-UHFFFAOYSA-N 0 0 219.248 0.791 10 0 BCAERN CCNc1ccc(C(=O)NCC(=O)NC)cc1C ZINC000063057023 170173667 /nfs/dbraw/zinc/17/36/67/170173667.db2.gz WMBRQMDVBFJKLV-UHFFFAOYSA-N 0 0 249.314 0.903 10 0 BCAERN CCNc1nc(CS(C)(=O)=O)no1 ZINC000053750244 170176435 /nfs/dbraw/zinc/17/64/35/170176435.db2.gz IUTHSRXUCDADKH-UHFFFAOYSA-N 0 0 205.239 0.046 10 0 BCAERN CCNc1nc2c(s1)c(=O)n(C)c(=O)n2C ZINC000003624471 170176813 /nfs/dbraw/zinc/17/68/13/170176813.db2.gz KLEKCCRFDIKVFM-UHFFFAOYSA-N 0 0 240.288 0.126 10 0 BCAERN CCNc1nc(N(C)C)nc(N(C)C)n1 ZINC000001869717 170176868 /nfs/dbraw/zinc/17/68/68/170176868.db2.gz PZGRDCPSCNXIRZ-UHFFFAOYSA-N 0 0 210.285 0.435 10 0 BCAERN CCNc1ncnc2c1cnn2CCO ZINC000060394315 170178462 /nfs/dbraw/zinc/17/84/62/170178462.db2.gz BOSHHVZGBXRCRS-UHFFFAOYSA-N 0 0 207.237 0.250 10 0 BCAERN CCNc1snnc1CN1CCN(C)CC1 ZINC000050792323 170179134 /nfs/dbraw/zinc/17/91/34/170179134.db2.gz ULOINGZHLDIBDG-UHFFFAOYSA-N 0 0 241.364 0.717 10 0 BCAERN CCNc1snnc1CN1C(=O)CCC1=O ZINC000050818599 170179286 /nfs/dbraw/zinc/17/92/86/170179286.db2.gz NQEHBLGDOBZXFK-UHFFFAOYSA-N 0 0 240.288 0.619 10 0 BCAERN CCOC(=O)/C(=C\c1ccoc1)NC=O ZINC000090669727 170180477 /nfs/dbraw/zinc/18/04/77/170180477.db2.gz BXQGDXNUVKQCPP-WEVVVXLNSA-N 0 0 209.201 0.930 10 0 BCAERN CCOC(=O)/C(Cl)=C1/CCC(=O)N1 ZINC000090460903 170182649 /nfs/dbraw/zinc/18/26/49/170182649.db2.gz BFRSUJOWDFMEHA-FNORWQNLSA-N 0 0 203.625 0.910 10 0 BCAERN CCOC(=O)C(=O)Nc1cnn(CCOC)c1 ZINC000049549223 170183910 /nfs/dbraw/zinc/18/39/10/170183910.db2.gz LNTCJWPGHARZSK-UHFFFAOYSA-N 0 0 241.247 0.031 10 0 BCAERN CCOC(=O)C(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000042898692 170184960 /nfs/dbraw/zinc/18/49/60/170184960.db2.gz RIWGKNWMGFCZEL-UHFFFAOYSA-N 0 0 235.195 0.867 10 0 BCAERN CCOC(=O)C1=C(N)CN(C(=O)OCC)C1 ZINC000031716175 170191288 /nfs/dbraw/zinc/19/12/88/170191288.db2.gz TZJKGSPMLUJELY-UHFFFAOYSA-N 0 0 228.248 0.234 10 0 BCAERN CCOC(=O)C1=C(C)NN=C(N)S1 ZINC000039085024 170191698 /nfs/dbraw/zinc/19/16/98/170191698.db2.gz AXTGIMKUNBHZEP-UHFFFAOYSA-N 0 0 201.251 0.347 10 0 BCAERN CCOC(=O)CCC(=O)NC1CCC(O)CC1 ZINC000035101232 170199074 /nfs/dbraw/zinc/19/90/74/170199074.db2.gz FREOYKSYXDPGNB-UHFFFAOYSA-N 0 0 243.303 0.749 10 0 BCAERN CCOC(=O)CN(CC)S(=O)(=O)C(C)C ZINC000038017407 170217122 /nfs/dbraw/zinc/21/71/22/170217122.db2.gz ICTFGEROFZUURK-UHFFFAOYSA-N 0 0 237.321 0.610 10 0 BCAERN CCOC(=O)CN1CCC[C@H]1C(=O)OCC ZINC000050064129 170220466 /nfs/dbraw/zinc/22/04/66/170220466.db2.gz GWQPWCCPIRNYNM-VIFPVBQESA-N 0 0 229.276 0.577 10 0 BCAERN CCOC(=O)CNC(=O)N1CCO[C@@H](CC)C1 ZINC000036770700 170222941 /nfs/dbraw/zinc/22/29/41/170222941.db2.gz OBQUFJAUWURAMN-VIFPVBQESA-N 0 0 244.291 0.370 10 0 BCAERN CCOC(=O)CNC(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000035789690 170223089 /nfs/dbraw/zinc/22/30/89/170223089.db2.gz UGQLYABEPSMLFZ-DTWKUNHWSA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)CNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000035735454 170223466 /nfs/dbraw/zinc/22/34/66/170223466.db2.gz WWZSZMVZSOLQBV-DTWKUNHWSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNCc1cnc2cc(C)nn2c1 ZINC000104254099 170225234 /nfs/dbraw/zinc/22/52/34/170225234.db2.gz VZMDKTOLSQRVFP-UHFFFAOYSA-N 0 0 248.286 0.690 10 0 BCAERN CCOC(=O)CNCc1ccnc(C)n1 ZINC000038037920 170225346 /nfs/dbraw/zinc/22/53/46/170225346.db2.gz PRKUAYUNVZQKSP-UHFFFAOYSA-N 0 0 209.249 0.438 10 0 BCAERN CCOC(=O)C[C@@H](NC(C)=O)C(=O)OCC ZINC000032137252 170230781 /nfs/dbraw/zinc/23/07/81/170230781.db2.gz XQGDGRNHLJLQOV-MRVPVSSYSA-N 0 0 231.248 0.007 10 0 BCAERN CCOC(=O)C[C@H](NC(C)=O)C(=O)C1CC1 ZINC000261508162 170233456 /nfs/dbraw/zinc/23/34/56/170233456.db2.gz QDLYWNZMJDALLD-VIFPVBQESA-N 0 0 227.260 0.423 10 0 BCAERN CCOC(=O)Cc1c[nH]cc(C(C)=O)c1=O ZINC000095773777 170234926 /nfs/dbraw/zinc/23/49/26/170234926.db2.gz LUKIOOJOHOIPLY-UHFFFAOYSA-N 0 0 223.228 0.683 10 0 BCAERN CCOC(=O)Cc1cc(N)c(C(=O)[O-])c[nH+]1 ZINC000095769008 170235158 /nfs/dbraw/zinc/23/51/58/170235158.db2.gz VJYKJQYFRLDGTK-UHFFFAOYSA-N 0 0 224.216 0.468 10 0 BCAERN CCOC(=O)Cc1c[nH+]cc(C(=O)[O-])c1N ZINC000095768992 170235823 /nfs/dbraw/zinc/23/58/23/170235823.db2.gz DHFLIZRLAZLCHE-UHFFFAOYSA-N 0 0 224.216 0.468 10 0 BCAERN CCOC(=O)N1CCC[C@@H]1C(=O)OC ZINC000035177287 170239401 /nfs/dbraw/zinc/23/94/01/170239401.db2.gz YCWGTZNCRJOYQK-SSDOTTSWSA-N 0 0 201.222 0.780 10 0 BCAERN CCOC(=O)N1CC[NH+](C[C@H](C)C(=O)[O-])CC1 ZINC000049478136 170239958 /nfs/dbraw/zinc/23/99/58/170239958.db2.gz NUBRGPQVHQSNMS-VIFPVBQESA-N 0 0 244.291 0.481 10 0 BCAERN CCOC(=O)N1CCN[C@H](C(F)(F)F)C1 ZINC000095930370 170240303 /nfs/dbraw/zinc/24/03/03/170240303.db2.gz DCVNKWXSOICWBP-LURJTMIESA-N 0 0 226.198 0.979 10 0 BCAERN CCOC(=O)NC(=O)C[N@H+](C)CCCC(=O)[O-] ZINC000042716862 170240728 /nfs/dbraw/zinc/24/07/28/170240728.db2.gz YLEANHYPHBDYLH-UHFFFAOYSA-N 0 0 246.263 0.056 10 0 BCAERN CCOC(=O)NCCCN1CCOCC1 ZINC000023379360 170241728 /nfs/dbraw/zinc/24/17/28/170241728.db2.gz XKTZOFSEXQWYHA-UHFFFAOYSA-N 0 0 216.281 0.455 10 0 BCAERN CCOC(=O)Nc1cnn(CC(=O)OC)c1 ZINC000038030586 170243953 /nfs/dbraw/zinc/24/39/53/170243953.db2.gz SSISLRYRXBJHQY-UHFFFAOYSA-N 0 0 227.220 0.625 10 0 BCAERN CCOC(=O)[C@@H](N)CNC(=O)OC(C)(C)C ZINC000059941599 170253102 /nfs/dbraw/zinc/25/31/02/170253102.db2.gz RSRGPHDXIHPNAG-ZETCQYMHSA-N 0 0 232.280 0.402 10 0 BCAERN CCOC(=O)[C@@H](N)COCCC(C)C ZINC000045478758 170253453 /nfs/dbraw/zinc/25/34/53/170253453.db2.gz QKDWWECHXMFWPK-VIFPVBQESA-N 0 0 203.282 0.940 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1c[nH]c(CC)n1 ZINC000044366859 170253519 /nfs/dbraw/zinc/25/35/19/170253519.db2.gz RZMKFKBOYKXTFP-QMMMGPOBSA-N 0 0 211.265 0.405 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)C2(CC2)CN1C(C)=O ZINC000095080513 170256462 /nfs/dbraw/zinc/25/64/62/170256462.db2.gz VCOIFCLDXQELCW-QMMMGPOBSA-N 0 0 225.244 0.130 10 0 BCAERN CCOC(=O)[C@@H]1CCCC[C@@]12NC(=O)NC2=O ZINC000005856932 170257421 /nfs/dbraw/zinc/25/74/21/170257421.db2.gz HSLTZBCHVYFTBO-WRWORJQWSA-N 0 0 240.259 0.318 10 0 BCAERN CCOC(=O)[C@@H]1CNc2ncccc2O1 ZINC000095756240 170259850 /nfs/dbraw/zinc/25/98/50/170259850.db2.gz QMVMMRMTEPICFX-QMMMGPOBSA-N 0 0 208.217 0.818 10 0 BCAERN CCOC(=O)[C@@]1(NC[C@@H]2CCCO2)CCOC1 ZINC000104056609 170263623 /nfs/dbraw/zinc/26/36/23/170263623.db2.gz WHKHBJSYFWRVCX-CMPLNLGQSA-N 0 0 243.303 0.477 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@@H](O)COCC(C)C ZINC000049372855 170267237 /nfs/dbraw/zinc/26/72/37/170267237.db2.gz YGFLBXUZVZLLHK-WDEREUQCSA-N 0 0 247.335 0.561 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ncccc1C ZINC000038805420 170275715 /nfs/dbraw/zinc/27/57/15/170275715.db2.gz QCMZWBSUBGVLKN-SECBINFHSA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@H](NC)c1c(C)n[nH]c1C ZINC000076186998 170276738 /nfs/dbraw/zinc/27/67/38/170276738.db2.gz UNNNZTUBCRGEMX-SECBINFHSA-N 0 0 211.265 0.850 10 0 BCAERN CCOC(=O)[C@H](NC)c1nccs1 ZINC000076186986 170277182 /nfs/dbraw/zinc/27/71/82/170277182.db2.gz ZNHUBNOJICGWTG-ZCFIWIBFSA-N 0 0 200.263 0.967 10 0 BCAERN CCOC(=O)[C@H](O)[C@H]1CCCCC1=O ZINC000003899103 170278232 /nfs/dbraw/zinc/27/82/32/170278232.db2.gz WVDWFVDYWPBRMC-IONNQARKSA-N 0 0 200.234 0.670 10 0 BCAERN CCOC(=O)[C@H]1CC(=O)[C@@H](C)N1C(=O)OCC ZINC000098181412 170279208 /nfs/dbraw/zinc/27/92/08/170279208.db2.gz SEELXQWIIUINCX-HTQZYQBOSA-N 0 0 243.259 0.738 10 0 BCAERN CCOC(=O)C1=C(O)CC(C)(C)OC1 ZINC000012652716 170282248 /nfs/dbraw/zinc/28/22/48/170282248.db2.gz GZTMIKWNNMDBJS-ZETCQYMHSA-N 0 0 200.234 0.934 10 0 BCAERN CCOC(=O)[C@H]1COc2ncccc2N1 ZINC000095756238 170282309 /nfs/dbraw/zinc/28/23/09/170282309.db2.gz GFRDYRBPYVGAKC-MRVPVSSYSA-N 0 0 208.217 0.818 10 0 BCAERN CCOC(=O)[C@H]1CCc2nc(N)ncc2C1 ZINC000095627286 170282355 /nfs/dbraw/zinc/28/23/55/170282355.db2.gz KKRUVXTWHFOSRV-ZETCQYMHSA-N 0 0 221.260 0.727 10 0 BCAERN CCOC(=O)[C@H]1c2ccncc2N[C@H]1O ZINC000148529156 170282647 /nfs/dbraw/zinc/28/26/47/170282647.db2.gz CHIGAKZVLUGUOO-IUCAKERBSA-N 0 0 208.217 0.472 10 0 BCAERN CCOC(=O)c1c(N)c2cc(N)cnc2n1C ZINC000034514046 170288900 /nfs/dbraw/zinc/28/89/00/170288900.db2.gz JTSKSFNCVXDQEM-UHFFFAOYSA-N 0 0 234.259 0.914 10 0 BCAERN CCOC(=O)c1cc2ccc[n+]([O-])c2[nH]1 ZINC000100457788 170293538 /nfs/dbraw/zinc/29/35/38/170293538.db2.gz VTMFFFRLZSMCNH-UHFFFAOYSA-N 0 0 206.201 0.978 10 0 BCAERN CCOC(=O)c1cccnc1NCCC(N)=O ZINC000036747509 170299737 /nfs/dbraw/zinc/29/97/37/170299737.db2.gz JROWOFWXMHATTH-UHFFFAOYSA-N 0 0 237.259 0.546 10 0 BCAERN CCOC(=O)c1cnc(N2CCCC2)nc1N ZINC000013367310 170301743 /nfs/dbraw/zinc/30/17/43/170301743.db2.gz PXWVMTDQKIZHJG-UHFFFAOYSA-N 0 0 236.275 0.836 10 0 BCAERN CCOC(=O)c1cnc2n[nH]cc2c1NN ZINC000211813751 170302405 /nfs/dbraw/zinc/30/24/05/170302405.db2.gz DLCFESLZGGXWIQ-UHFFFAOYSA-N 0 0 221.220 0.420 10 0 BCAERN CCOC(=O)c1cnc2c(c1)nc(N)n2C ZINC000035270224 170302718 /nfs/dbraw/zinc/30/27/18/170302718.db2.gz DLVOYFUJERHHDJ-UHFFFAOYSA-N 0 0 220.232 0.727 10 0 BCAERN CCOC(=O)c1nc(N)ncc1Br ZINC000095830931 170306679 /nfs/dbraw/zinc/30/66/79/170306679.db2.gz TVRCODRGFWIODH-UHFFFAOYSA-N 0 0 246.064 0.998 10 0 BCAERN CCOC(=O)c1nc2ccc(N)nc2[nH]c1=O ZINC000095935918 170307334 /nfs/dbraw/zinc/30/73/34/170307334.db2.gz NYVASFIIZTXMAL-UHFFFAOYSA-N 0 0 234.215 0.489 10 0 BCAERN CCOC(=O)c1nc2cnccc2c(=O)o1 ZINC000095830760 170307365 /nfs/dbraw/zinc/30/73/65/170307365.db2.gz AKPLZDRUMYYGMH-UHFFFAOYSA-N 0 0 220.184 0.760 10 0 BCAERN CCOC(=O)c1ncn2c1NC(=O)CC2 ZINC000029399595 170309016 /nfs/dbraw/zinc/30/90/16/170309016.db2.gz ALIBZUHRBPVLDC-UHFFFAOYSA-N 0 0 209.205 0.402 10 0 BCAERN CCOC(=O)c1nnc2nc(CC)nn2c1C ZINC000072452899 170309639 /nfs/dbraw/zinc/30/96/39/170309639.db2.gz RMGAINURJRZAQD-UHFFFAOYSA-N 0 0 235.247 0.567 10 0 BCAERN CCOC(OCC)c1c(N)nc[nH]c1=O ZINC000071261325 170317461 /nfs/dbraw/zinc/31/74/61/170317461.db2.gz IDOJADLIZFSVCX-UHFFFAOYSA-N 0 0 213.237 0.424 10 0 BCAERN CCOC1NC(=O)C(CC)(CC)C(=O)N1 ZINC000196543183 170337761 /nfs/dbraw/zinc/33/77/61/170337761.db2.gz CFEJNHAQXGZAPK-UHFFFAOYSA-N 0 0 214.265 0.359 10 0 BCAERN CCOCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000105853285 170340639 /nfs/dbraw/zinc/34/06/39/170340639.db2.gz OXPSDPQMGSFRNB-JTQLQIEISA-N 0 0 238.291 0.478 10 0 BCAERN CCOCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177541636 170363205 /nfs/dbraw/zinc/36/32/05/170363205.db2.gz YSTPSKDEUXVCES-VIFPVBQESA-N 0 0 238.291 0.656 10 0 BCAERN CCOCCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000310140530 170365188 /nfs/dbraw/zinc/36/51/88/170365188.db2.gz MXBOPDBKCIFVRV-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN CCOCCN(C)C(=O)[C@]1(OC)CCOC1 ZINC000353451419 170387146 /nfs/dbraw/zinc/38/71/46/170387146.db2.gz WYKYOLCIQJTUIB-NSHDSACASA-N 0 0 231.292 0.287 10 0 BCAERN O=C(Nc1ccsn1)[C@@H]1CSCN1 ZINC000575461667 411624530 /nfs/dbraw/zinc/62/45/30/411624530.db2.gz YIEZYWGUEZYPGX-YFKPBYRVSA-N 0 0 215.303 0.744 10 0 BCAERN Cc1nc(CN[C@@H]2CCC(=O)N[C@H]2C)co1 ZINC000660480403 411591522 /nfs/dbraw/zinc/59/15/22/411591522.db2.gz UFIPOTBPQPAPIF-OIBJUYFYSA-N 0 0 223.276 0.740 10 0 BCAERN COc1nccc(C[NH2+]C2CC(CO)C2)n1 ZINC000657811174 411603066 /nfs/dbraw/zinc/60/30/66/411603066.db2.gz SQCCZYVALFFEEQ-UHFFFAOYSA-N 0 0 223.276 0.346 10 0 BCAERN Cc1nc(C[NH2+]C2CC(CO)C2)[nH]c1C ZINC000657811065 411603152 /nfs/dbraw/zinc/60/31/52/411603152.db2.gz PKJYEDZSAUUXPH-UHFFFAOYSA-N 0 0 209.293 0.887 10 0 BCAERN c1cn2c(n1)CC[C@H](Nc1cnccn1)C2 ZINC000364194016 411704217 /nfs/dbraw/zinc/70/42/17/411704217.db2.gz ZYRRDTZRJAKHMV-VIFPVBQESA-N 0 0 215.260 1.100 10 0 BCAERN CCOC(=O)c1cnc(N[C@@H]2C[C@@H]2C)cn1 ZINC000381411449 411707093 /nfs/dbraw/zinc/70/70/93/411707093.db2.gz USYUGBKBZNZEBE-JGVFFNPUSA-N 0 0 221.260 1.474 10 0 BCAERN CCC[C@H](NC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133334892 411712609 /nfs/dbraw/zinc/71/26/09/411712609.db2.gz VGMNRIONFUVBNU-CABZTGNLSA-N 0 0 242.319 0.888 10 0 BCAERN CCOC(=O)N1CCO[C@H](Nc2cc[nH]n2)C1 ZINC000616643215 411683718 /nfs/dbraw/zinc/68/37/18/411683718.db2.gz FJFXNSDSEDUIHW-VIFPVBQESA-N 0 0 240.263 0.636 10 0 BCAERN OCC[N@@H+]1CCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616620148 411686775 /nfs/dbraw/zinc/68/67/75/411686775.db2.gz GDCJEIZYDFWXDZ-SECBINFHSA-N 0 0 210.281 0.278 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1nnc(C(F)(F)F)s1 ZINC000382257010 411689337 /nfs/dbraw/zinc/68/93/37/411689337.db2.gz WHGDPDXWPMMFAD-IUYQGCFVSA-N 0 0 239.222 1.350 10 0 BCAERN O[C@@H]1CCC[C@@H](Nc2ccc3nncn3n2)C1 ZINC000614307492 411694447 /nfs/dbraw/zinc/69/44/47/411694447.db2.gz MEKVORQLYMDXPK-RKDXNWHRSA-N 0 0 233.275 0.840 10 0 BCAERN O[C@@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 ZINC000613538329 411695168 /nfs/dbraw/zinc/69/51/68/411695168.db2.gz QJHDGIKSMHOATC-HTQZYQBOSA-N 0 0 234.263 0.235 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000133390399 411735814 /nfs/dbraw/zinc/73/58/14/411735814.db2.gz PCWBTRHNIQWBTC-BXKDBHETSA-N 0 0 242.319 0.840 10 0 BCAERN CCOc1nc(N2CC[C@@H](O)C2)ccc1N ZINC000061709374 170603026 /nfs/dbraw/zinc/60/30/26/170603026.db2.gz NNUFELAGCZWXPF-MRVPVSSYSA-N 0 0 223.276 0.634 10 0 BCAERN Cc1nc(C)c(F)c(NCCN2CCC2)n1 ZINC000336729191 411759557 /nfs/dbraw/zinc/75/95/57/411759557.db2.gz HOHKBLUYGUENNM-UHFFFAOYSA-N 0 0 224.283 1.350 10 0 BCAERN CCCc1nccnc1N(C)CCOCCO ZINC000663879866 411767980 /nfs/dbraw/zinc/76/79/80/411767980.db2.gz VKVNDTWXIRJKJN-UHFFFAOYSA-N 0 0 239.319 0.874 10 0 BCAERN CCOC(=O)N1CC[C@@H](n2ccc(N)n2)C1 ZINC000616613562 411864249 /nfs/dbraw/zinc/86/42/49/411864249.db2.gz WZRKNHZPEUBNRB-MRVPVSSYSA-N 0 0 224.264 0.869 10 0 BCAERN CC(C)Oc1cc(N[C@@H]2CCNC2=O)ncn1 ZINC000664133234 411864505 /nfs/dbraw/zinc/86/45/05/411864505.db2.gz FSEIPCTWROYWNU-MRVPVSSYSA-N 0 0 236.275 0.564 10 0 BCAERN CO[C@H](C)c1nsc(N[C@@H]2CCNC2=O)n1 ZINC000664132855 411864862 /nfs/dbraw/zinc/86/48/62/411864862.db2.gz AGPWCPSGGMIBKY-PHDIDXHHSA-N 0 0 242.304 0.546 10 0 BCAERN CCCc1nccnc1N1C[C@@H](O)[C@H](OC)C1 ZINC000663976141 411797855 /nfs/dbraw/zinc/79/78/55/411797855.db2.gz WPONAZWLFWFVES-GHMZBOCLSA-N 0 0 237.303 0.625 10 0 BCAERN CCCc1nccnc1NC[C@@H]1CNC(=O)C1 ZINC000664012591 411812662 /nfs/dbraw/zinc/81/26/62/411812662.db2.gz UKJAKXJSRJBAFR-VIFPVBQESA-N 0 0 234.303 0.977 10 0 BCAERN CCc1cc(CC)nc(N[C@@H]2CCNC2=O)n1 ZINC000664134095 411865859 /nfs/dbraw/zinc/86/58/59/411865859.db2.gz LOTRWSFYTIZQLO-SNVBAGLBSA-N 0 0 234.303 0.902 10 0 BCAERN C[C@@H](CNc1cccnn1)N1CCOCC1 ZINC000381264185 411819142 /nfs/dbraw/zinc/81/91/42/411819142.db2.gz SYICOLPGDXAIQE-JTQLQIEISA-N 0 0 222.292 0.609 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1cc(N)cn1 ZINC000020420468 170746983 /nfs/dbraw/zinc/74/69/83/170746983.db2.gz TVQVUUTWNZLDJH-SFYZADRCSA-N 0 0 210.281 0.941 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccnc(N)c1 ZINC000616656983 411854075 /nfs/dbraw/zinc/85/40/75/411854075.db2.gz RFSFEDZTNMHZFJ-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCC[C@@H](c2c[nH]nc2N)C1 ZINC000616619411 411854759 /nfs/dbraw/zinc/85/47/59/411854759.db2.gz HROUJOJHMWUAPJ-MRVPVSSYSA-N 0 0 208.265 0.718 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccnc(N)c1 ZINC000616647893 411855963 /nfs/dbraw/zinc/85/59/63/411855963.db2.gz JOZMTWKZAFFGRC-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CCN1CCCOC[C@H]1c1c[nH]nc1N ZINC000616650015 411857990 /nfs/dbraw/zinc/85/79/90/411857990.db2.gz VCSYJNMRHFWLPM-VIFPVBQESA-N 0 0 210.281 0.775 10 0 BCAERN CC[C@@H](CO)NC(=O)c1ccc(N)c(F)c1 ZINC000054405432 170839294 /nfs/dbraw/zinc/83/92/94/170839294.db2.gz SWOBWINOZVDAST-QMMMGPOBSA-N 0 0 226.251 0.909 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616619767 411871917 /nfs/dbraw/zinc/87/19/17/411871917.db2.gz JVFAMCJTBVGLAO-SSDOTTSWSA-N 0 0 244.320 0.131 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1c[nH]nc1N ZINC000616616016 411872529 /nfs/dbraw/zinc/87/25/29/411872529.db2.gz LFIYPYHIXZTMGD-QMMMGPOBSA-N 0 0 244.320 0.479 10 0 BCAERN NC(=O)N1CCC[C@@H](n2ccc(N)n2)C1 ZINC000616619239 411976962 /nfs/dbraw/zinc/97/69/62/411976962.db2.gz DGTAPZWEBAWCEW-SSDOTTSWSA-N 0 0 209.253 0.181 10 0 BCAERN Nc1ncc(Cl)c(NC2CSC2)n1 ZINC000575580186 411979405 /nfs/dbraw/zinc/97/94/05/411979405.db2.gz QPSCFPYIESLLHR-UHFFFAOYSA-N 0 0 216.697 0.661 10 0 BCAERN Nc1nonc1C(=O)c1cccc(O)c1 ZINC000584609107 411980608 /nfs/dbraw/zinc/98/06/08/411980608.db2.gz PJBQSZZTWCRATQ-UHFFFAOYSA-N 0 0 205.173 0.588 10 0 BCAERN Nc1nsc(N2CCC[C@@H](F)C2)n1 ZINC000575451342 411981652 /nfs/dbraw/zinc/98/16/52/411981652.db2.gz GURSHDRCAHRUIQ-RXMQYKEDSA-N 0 0 202.258 1.059 10 0 BCAERN Cn1ncc(NC2CC(CO)C2)c(Cl)c1=O ZINC000664645143 412005325 /nfs/dbraw/zinc/00/53/25/412005325.db2.gz MLFGLUPLWCOOEI-UHFFFAOYSA-N 0 0 243.694 0.617 10 0 BCAERN CC[C@@H](Nc1nn(C)c(=O)n(C)c1=O)C(C)C ZINC000042590996 170917707 /nfs/dbraw/zinc/91/77/07/170917707.db2.gz OTDOXXJSVLKINQ-MRVPVSSYSA-N 0 0 240.307 0.326 10 0 BCAERN Cn1cc(-c2nnc(N)o2)nc1Br ZINC000575461976 411950205 /nfs/dbraw/zinc/95/02/05/411950205.db2.gz ATMFLNODCBNHRO-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN Nc1ccc([C@@H]2CCS(=O)(=O)C2)cn1 ZINC000584628376 411960252 /nfs/dbraw/zinc/96/02/52/411960252.db2.gz LVYUCLWRHSIJKX-MRVPVSSYSA-N 0 0 212.274 0.566 10 0 BCAERN CC[C@@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037912847 170983602 /nfs/dbraw/zinc/98/36/02/170983602.db2.gz NUILZDOPKLCTJE-SSDOTTSWSA-N 0 0 244.320 0.555 10 0 BCAERN CCC[C@@H]([NH2+][C@@H]1CCN(CC)C1=O)C(=O)[O-] ZINC000662206987 412022708 /nfs/dbraw/zinc/02/27/08/412022708.db2.gz YELJRYPXJBCAIO-RKDXNWHRSA-N 0 0 228.292 0.450 10 0 BCAERN CC[C@@H]1CC[C@H](C)C12C(=O)NC(=O)NC2=O ZINC000005923335 171050413 /nfs/dbraw/zinc/05/04/13/171050413.db2.gz MGDVOGPFASHOIO-NKWVEPMBSA-N 0 0 224.260 0.795 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000111015566 171069240 /nfs/dbraw/zinc/06/92/40/171069240.db2.gz KKYSGSNMIIIIKQ-IVZWLZJFSA-N 0 0 240.303 0.148 10 0 BCAERN CC[C@@H]1COCC[N@@H+]1C[C@@H](C)C(=O)[O-] ZINC000036327074 171106255 /nfs/dbraw/zinc/10/62/55/171106255.db2.gz CBWFATVCPWGOBP-RKDXNWHRSA-N 0 0 201.266 0.818 10 0 BCAERN CC[C@@H]1C[C@H](C)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000362707848 171127531 /nfs/dbraw/zinc/12/75/31/171127531.db2.gz RBWOCQDDQFLIIJ-LPEHRKFASA-N 0 0 224.304 0.770 10 0 BCAERN CC[C@@H]1NCCN(CC(=O)N(C)C(C)C)C1=O ZINC000104128189 171146872 /nfs/dbraw/zinc/14/68/72/171146872.db2.gz SHLAXXXEIQLJPJ-JTQLQIEISA-N 0 0 241.335 0.064 10 0 BCAERN CC[C@@](C)(O)CN[C@@H](C)c1ncn(C)n1 ZINC000309212719 171184326 /nfs/dbraw/zinc/18/43/26/171184326.db2.gz TVQFIDDZUSTYAT-WCBMZHEXSA-N 0 0 212.297 0.627 10 0 BCAERN CC[C@@]1(C(=O)N(C)[C@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062861101 171194581 /nfs/dbraw/zinc/19/45/81/171194581.db2.gz BADUBUAEQFSFPL-BXKDBHETSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@@]1(C(=O)N[C@H](C(=O)[O-])C2CC2)CC[NH2+]C1 ZINC000062904457 171196109 /nfs/dbraw/zinc/19/61/09/171196109.db2.gz HFGUSAYTUQOFRI-JOYOIKCWSA-N 0 0 240.303 0.356 10 0 BCAERN CC[C@]1(CO)c2ccccc2N(CO)C1=O ZINC000039102260 171210686 /nfs/dbraw/zinc/21/06/86/171210686.db2.gz VWJWRVAIYONKCH-LBPRGKRZSA-N 0 0 221.256 0.623 10 0 BCAERN CC[C@@]1(c2ccccc2)C=C(N)C(=O)NC1=O ZINC000100061420 171216889 /nfs/dbraw/zinc/21/68/89/171216889.db2.gz OCFSMAJHEPHKET-ZDUSSCGKSA-N 0 0 230.267 0.833 10 0 BCAERN CC[C@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O ZINC000011726773 171244765 /nfs/dbraw/zinc/24/47/65/171244765.db2.gz ANWPENAPCIFDSZ-RNFRBKRXSA-N 0 0 232.230 0.879 10 0 investigational BCAERN CC[C@H](C)CNc1ccn(CC(N)=O)n1 ZINC000268726013 171288598 /nfs/dbraw/zinc/28/85/98/171288598.db2.gz MJSRNYHQAQJXTE-QMMMGPOBSA-N 0 0 210.281 0.826 10 0 BCAERN CC[C@H](C)N(C(C)=O)c1ccc(=O)[nH]n1 ZINC000075617866 171302183 /nfs/dbraw/zinc/30/21/83/171302183.db2.gz IKEGNLUOSMOOMR-ZETCQYMHSA-N 0 0 209.249 0.921 10 0 BCAERN CC[C@H](C)N(C)C(=O)c1ccc(N)nn1 ZINC000050701014 171304933 /nfs/dbraw/zinc/30/49/33/171304933.db2.gz JUEUUIOXPSBCHZ-ZETCQYMHSA-N 0 0 208.265 0.929 10 0 BCAERN CC[C@H](C)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000051659329 171319005 /nfs/dbraw/zinc/31/90/05/171319005.db2.gz QPSPNLIBMDZWBE-UWVGGRQHSA-N 0 0 214.309 0.876 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+]C[C@@H](C)C(=O)[O-] ZINC000038014532 171322716 /nfs/dbraw/zinc/32/27/16/171322716.db2.gz JGSNMHKNRFYQIT-BDAKNGLRSA-N 0 0 230.308 0.602 10 0 BCAERN CC[C@H](C)NC(=O)C[N@H+](CC)CCC(=O)[O-] ZINC000038024695 171323262 /nfs/dbraw/zinc/32/32/62/171323262.db2.gz HZDBMEIAMBZAIJ-VIFPVBQESA-N 0 0 230.308 0.698 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1ccc(N)n1 ZINC000037418821 171331879 /nfs/dbraw/zinc/33/18/79/171331879.db2.gz FXFVAICDTJLEND-JGVFFNPUSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](NC(N)=O)[C@@H](C)CC ZINC000070237170 171333957 /nfs/dbraw/zinc/33/39/57/171333957.db2.gz PDBMPLSDFMOQQL-CIUDSAMLSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](CC(C)C)NC(N)=O ZINC000070237164 171334085 /nfs/dbraw/zinc/33/40/85/171334085.db2.gz LMBDBGDUUMLDHQ-DTWKUNHWSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](NC(N)=O)[C@@H](C)CC ZINC000070237172 171335274 /nfs/dbraw/zinc/33/52/74/171335274.db2.gz PDBMPLSDFMOQQL-XHNCKOQMSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1cc(N)cn1 ZINC000020420469 171335407 /nfs/dbraw/zinc/33/54/07/171335407.db2.gz TVQVUUTWNZLDJH-YUMQZZPRSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCSC1 ZINC000027557504 171369968 /nfs/dbraw/zinc/36/99/68/171369968.db2.gz WCRLBFHWFPELKW-JGVFFNPUSA-N 0 0 202.323 0.893 10 0 BCAERN CC[C@H](C)[C@H](CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000362974759 171391963 /nfs/dbraw/zinc/39/19/63/171391963.db2.gz BRMLWHCVZUZJQH-AEJSXWLSSA-N 0 0 242.319 0.300 10 0 BCAERN C[C@@]1(Nc2cc(C#N)cnn2)CCCOC1 ZINC000396982312 412183609 /nfs/dbraw/zinc/18/36/09/412183609.db2.gz KERBHUBWOGWCOD-LLVKDONJSA-N 0 0 218.260 1.329 10 0 BCAERN C[C@@H](O)CCNC(=O)C(C)(C)n1cc(N)cn1 ZINC000662471096 412186329 /nfs/dbraw/zinc/18/63/29/412186329.db2.gz KZVMXDCUHMKFFD-MRVPVSSYSA-N 0 0 240.307 0.088 10 0 BCAERN CN(C)c1nccc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624681044 412201175 /nfs/dbraw/zinc/20/11/75/412201175.db2.gz FFWFLZYATGEPJJ-DTWKUNHWSA-N 0 0 238.291 0.104 10 0 BCAERN FC(F)(Br)CNc1nn[nH]n1 ZINC000575464046 412201318 /nfs/dbraw/zinc/20/13/18/412201318.db2.gz PAWQQHCZDVDWMU-UHFFFAOYSA-N 0 0 228.000 0.599 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCC[C@@H]1C)C(N)=O ZINC000357840283 171505429 /nfs/dbraw/zinc/50/54/29/171505429.db2.gz OAKWXEBRXXJOJB-YIZRAAEISA-N 0 0 212.293 0.803 10 0 BCAERN CC(=O)N1CCCO[C@H](Nc2cc[nH]n2)C1 ZINC000616650775 412152548 /nfs/dbraw/zinc/15/25/48/412152548.db2.gz LCOWCEGEIWGTKM-JTQLQIEISA-N 0 0 224.264 0.417 10 0 BCAERN CC(=O)N1CCO[C@H](Nc2cc[nH]n2)C1 ZINC000616649091 412158229 /nfs/dbraw/zinc/15/82/29/412158229.db2.gz ULQRYAYUGXZFLR-VIFPVBQESA-N 0 0 210.237 0.026 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccnc(N(C)C)n1 ZINC000392939878 412161341 /nfs/dbraw/zinc/16/13/41/412161341.db2.gz OPDJYDONEIDOLN-IUCAKERBSA-N 0 0 249.318 0.622 10 0 BCAERN CCn1ccc(NC(=O)[C@@H]2CC(F)(F)CN2)n1 ZINC000662641947 412254191 /nfs/dbraw/zinc/25/41/91/412254191.db2.gz OBSFUFCLTWRNFC-ZETCQYMHSA-N 0 0 244.245 0.839 10 0 BCAERN CCC(C)(C)NC(=O)N[C@@H]1CCNC1=O ZINC000665335149 412264425 /nfs/dbraw/zinc/26/44/25/412264425.db2.gz JWJOWIYRXBNHAJ-SSDOTTSWSA-N 0 0 213.281 0.363 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1cc(C#N)cnn1 ZINC000396959752 412270354 /nfs/dbraw/zinc/27/03/54/412270354.db2.gz FRCYOAPSBUVIQY-VXNVDRBHSA-N 0 0 204.233 0.938 10 0 BCAERN N#Cc1cnnc(N[C@@H]2CCCC[C@@H]2O)c1 ZINC000396897724 412279939 /nfs/dbraw/zinc/27/99/39/412279939.db2.gz ABLUOYUILKEGSF-ZJUUUORDSA-N 0 0 218.260 1.064 10 0 BCAERN NC(=O)N1CCC[C@@H](Nc2cc[nH]n2)CC1 ZINC000616630499 412289330 /nfs/dbraw/zinc/28/93/30/412289330.db2.gz ZOIDXGOFHHNTSP-MRVPVSSYSA-N 0 0 223.280 0.755 10 0 BCAERN CC[C@H]1C(=O)NC[C@@H]1Cc1cncn1C ZINC000013447160 171603443 /nfs/dbraw/zinc/60/34/43/171603443.db2.gz LWYKXKGPFMXVIY-WCBMZHEXSA-N 0 0 207.277 0.735 10 0 BCAERN N#Cc1cc(NC[C@H]2CCC[C@H]2O)ncn1 ZINC000380496167 412253917 /nfs/dbraw/zinc/25/39/17/412253917.db2.gz ACLHBLHMAOHZJM-PSASIEDQSA-N 0 0 218.260 0.921 10 0 BCAERN CNc1nnc(S[C@@H]2CC[C@@H]2O)s1 ZINC000575593339 412323008 /nfs/dbraw/zinc/32/30/08/412323008.db2.gz BXZBJJHFLLVACW-CRCLSJGQSA-N 0 0 217.319 1.195 10 0 BCAERN O=C(N[C@H](CO)C1CCC1)[C@H]1CC(F)(F)CN1 ZINC000662852546 412323350 /nfs/dbraw/zinc/32/33/50/412323350.db2.gz LMNOZFZOQUJHLY-RKDXNWHRSA-N 0 0 248.273 0.261 10 0 BCAERN CC(C)c1nccc(N[C@H]2CC[S@](=O)C2)n1 ZINC000390504831 412324247 /nfs/dbraw/zinc/32/42/47/412324247.db2.gz WMQLRPWAAIOHMY-XXFAHNHDSA-N 0 0 239.344 1.533 10 0 BCAERN CC(C)(F)CCNC(=O)[C@H]1COCCN1 ZINC000662872029 412327789 /nfs/dbraw/zinc/32/77/89/412327789.db2.gz IIKUEQJXKAJYGV-MRVPVSSYSA-N 0 0 218.272 0.229 10 0 BCAERN CC[C@H]1NCCN(CCc2ccncc2)C1=O ZINC000104129418 171681534 /nfs/dbraw/zinc/68/15/34/171681534.db2.gz HPDBXXUKUJDDNA-GFCCVEGCSA-N 0 0 233.315 0.835 10 0 BCAERN CC[C@H]1NCCN(CC(=O)N(C)C(C)C)C1=O ZINC000104128186 171681631 /nfs/dbraw/zinc/68/16/31/171681631.db2.gz SHLAXXXEIQLJPJ-SNVBAGLBSA-N 0 0 241.335 0.064 10 0 BCAERN CN1C[C@@H](CNC(=O)c2ccccc2N)CC1=O ZINC000662886318 412335637 /nfs/dbraw/zinc/33/56/37/412335637.db2.gz DIBIBEBYCKLNLV-SECBINFHSA-N 0 0 247.298 0.477 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1=CCCC1 ZINC000662916945 412345085 /nfs/dbraw/zinc/34/50/85/412345085.db2.gz ZCNHMFKRRQLFOS-KOLCDFICSA-N 0 0 224.304 0.590 10 0 BCAERN CC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1COCCN1 ZINC000662929891 412348063 /nfs/dbraw/zinc/34/80/63/412348063.db2.gz IRYWGTRMBMXZMP-YATPEIPISA-N 0 0 238.331 0.764 10 0 BCAERN CCc1c(Cl)[nH]c(=O)n(CC)c1=O ZINC000158745207 171743538 /nfs/dbraw/zinc/74/35/38/171743538.db2.gz YLZZPHMFIFTEJE-UHFFFAOYSA-N 0 0 202.641 0.772 10 0 BCAERN CCCC[C@H](NC(=O)[C@H]1C[C@H]([NH3+])C1)C(=O)[O-] ZINC000663281271 412409511 /nfs/dbraw/zinc/40/95/11/412409511.db2.gz HTSFOMQMDVERBM-CIUDSAMLSA-N 0 0 228.292 0.483 10 0 BCAERN CCc1ccc(S(=O)(=O)NCC(N)=O)cc1 ZINC000008058095 171828525 /nfs/dbraw/zinc/82/85/25/171828525.db2.gz BJICAPCDCHSQHP-UHFFFAOYSA-N 0 0 242.300 0.013 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(C)=O)CC2 ZINC000114867787 172015195 /nfs/dbraw/zinc/01/51/95/172015195.db2.gz UMTXFRNKVRBTCV-QMMMGPOBSA-N 0 0 208.265 0.291 10 0 BCAERN CCc1nc2nnc(C(=O)OC)c(C)n2n1 ZINC000072452898 172015435 /nfs/dbraw/zinc/01/54/35/172015435.db2.gz ZNMJFLYVEXRDFG-UHFFFAOYSA-N 0 0 221.220 0.177 10 0 BCAERN CCc1nnc(CN2CCC[C@H]2CCO)n1C ZINC000336696082 172049666 /nfs/dbraw/zinc/04/96/66/172049666.db2.gz IZRJFDICEAZLNQ-JTQLQIEISA-N 0 0 238.335 0.724 10 0 BCAERN CCc1nnc(CN[C@H](C)Cn2cccn2)n1C ZINC000264346356 172053299 /nfs/dbraw/zinc/05/32/99/172053299.db2.gz FMTSDKZWMRLJNV-SNVBAGLBSA-N 0 0 248.334 0.752 10 0 BCAERN CCc1occc1C(=O)N1CCO[C@@H](CO)C1 ZINC000234201548 172115572 /nfs/dbraw/zinc/11/55/72/172115572.db2.gz WWNYQKAMOQVJAB-SECBINFHSA-N 0 0 239.271 0.675 10 0 BCAERN CCn1c(C)nnc1CN[C@H]1CCO[C@@H]1C ZINC000348154438 172141056 /nfs/dbraw/zinc/14/10/56/172141056.db2.gz VVUXAAXZZJDWAE-SCZZXKLOSA-N 0 0 224.308 0.873 10 0 BCAERN CCn1c(=O)[nH]c(C)c(C(=O)OC)c1=O ZINC000253571186 172145929 /nfs/dbraw/zinc/14/59/29/172145929.db2.gz OQDNSDORXOHTFX-UHFFFAOYSA-N 0 0 212.205 0.064 10 0 BCAERN CCn1c(N)nnc1SCC(=O)OC ZINC000008015170 172146213 /nfs/dbraw/zinc/14/62/13/172146213.db2.gz XTGYJIRDODVLHE-UHFFFAOYSA-N 0 0 216.266 0.145 10 0 BCAERN CCn1cc(C2N=NC(=S)N2C)cn1 ZINC000026506423 172149964 /nfs/dbraw/zinc/14/99/64/172149964.db2.gz OQKOWCLOFJUJNJ-UHFFFAOYSA-N 0 0 209.278 0.987 10 0 BCAERN CCn1cc(CN2CC(O)(CC)C2)cn1 ZINC000084359260 172163468 /nfs/dbraw/zinc/16/34/68/172163468.db2.gz KMOQGEVISLSRJY-UHFFFAOYSA-N 0 0 209.293 0.860 10 0 BCAERN CCn1cc(CN2C[C@H](F)C[C@H]2C(N)=O)cn1 ZINC000284622304 172167399 /nfs/dbraw/zinc/16/73/99/172167399.db2.gz LCOIXUKKSCTBGJ-ZJUUUORDSA-N 0 0 240.282 0.301 10 0 BCAERN CCn1cc(CSC[C@H]([NH3+])C(=O)[O-])cn1 ZINC000002538351 172177385 /nfs/dbraw/zinc/17/73/85/172177385.db2.gz KSMLBENBHWIDQX-QMMMGPOBSA-N 0 0 229.305 0.548 10 0 BCAERN CCn1cc(N)c(C(=O)Nc2cn(C)nc2C)n1 ZINC000002537373 172177990 /nfs/dbraw/zinc/17/79/90/172177990.db2.gz BLQVZWKECGPRSN-UHFFFAOYSA-N 0 0 248.290 0.779 10 0 BCAERN CCn1cc(NC(=O)c2nn(C)cc2N)c(C)n1 ZINC000002537291 172184508 /nfs/dbraw/zinc/18/45/08/172184508.db2.gz YVZSFTKYJGGXES-UHFFFAOYSA-N 0 0 248.290 0.779 10 0 BCAERN CCn1cc(S(=O)(=O)NC(C)(C)C)c(N)n1 ZINC000037471425 172191420 /nfs/dbraw/zinc/19/14/20/172191420.db2.gz NUGQLQNHDIVJSP-UHFFFAOYSA-N 0 0 246.336 0.562 10 0 BCAERN CCn1cc([C@H](N)c2cnccn2)cn1 ZINC000043469334 172199677 /nfs/dbraw/zinc/19/96/77/172199677.db2.gz JZRRUYOABUAQBX-JTQLQIEISA-N 0 0 203.249 0.741 10 0 BCAERN CCn1ccc(=O)n(CC(=O)c2ccco2)c1=O ZINC000104290634 172200345 /nfs/dbraw/zinc/20/03/45/172200345.db2.gz RQKJEYHUCJHZQW-UHFFFAOYSA-N 0 0 248.238 0.506 10 0 BCAERN CCn1ccnc(NCCc2nccn2C)c1=O ZINC000061764387 172211835 /nfs/dbraw/zinc/21/18/35/172211835.db2.gz AGKJSXUBHJJKDQ-UHFFFAOYSA-N 0 0 247.302 0.651 10 0 BCAERN CCn1ccnc1CN[C@H]1CCCNC1=O ZINC000051924341 172224449 /nfs/dbraw/zinc/22/44/49/172224449.db2.gz ATOHNQLNUPPTLT-VIFPVBQESA-N 0 0 222.292 0.271 10 0 BCAERN CCn1ncnc1[C@H]1CC(=O)Nc2n[nH]cc21 ZINC000065461835 172285652 /nfs/dbraw/zinc/28/56/52/172285652.db2.gz DIDXUCIONAEXEA-LURJTMIESA-N 0 0 232.247 0.495 10 0 BCAERN CCn1nnnc1-c1cc(N)cc(N)c1 ZINC000042015949 172291836 /nfs/dbraw/zinc/29/18/36/172291836.db2.gz IJVZAMYJOIFWEP-UHFFFAOYSA-N 0 0 204.237 0.524 10 0 BCAERN CN(C(=O)C1([NH3+])CCCC1)C(C)(C)C(=O)[O-] ZINC000061150750 172297173 /nfs/dbraw/zinc/29/71/73/172297173.db2.gz YXTVGCMELFRTDR-UHFFFAOYSA-N 0 0 228.292 0.580 10 0 BCAERN CN(C(=O)C[C@@H]1CCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150913 172314382 /nfs/dbraw/zinc/31/43/82/172314382.db2.gz DBXOJIILGOBVRR-QMMMGPOBSA-N 0 0 228.292 0.450 10 0 BCAERN CN(C(=O)N1CC[NH2+]CC1)[C@H]1CCSC1 ZINC000037174684 172316376 /nfs/dbraw/zinc/31/63/76/172316376.db2.gz DNGLKNSUUZAPSW-VIFPVBQESA-N 0 0 229.349 0.449 10 0 BCAERN CN(C(=O)[C@@H]1CCCCC(=O)N1)C1CC(O)C1 ZINC000336253521 172326635 /nfs/dbraw/zinc/32/66/35/172326635.db2.gz YKZBJASKKNMGCS-RTBKNWGFSA-N 0 0 240.303 0.027 10 0 BCAERN CN(C(=O)c1ccn(C)c(=O)c1)[C@H]1CCOC1 ZINC000106842730 172344731 /nfs/dbraw/zinc/34/47/31/172344731.db2.gz FJEXMXUEXONTIM-JTQLQIEISA-N 0 0 236.271 0.246 10 0 BCAERN CN(C)C(=O)CC[S@@](=O)c1ccccc1N ZINC000042194639 172361469 /nfs/dbraw/zinc/36/14/69/172361469.db2.gz JSPRHPPWBKVXHZ-INIZCTEOSA-N 0 0 240.328 0.855 10 0 BCAERN CN(C)C(=O)CN(C)C(=O)c1ccc(O)cc1 ZINC000037250633 172363021 /nfs/dbraw/zinc/36/30/21/172363021.db2.gz HYNLIVIHXLLZLW-UHFFFAOYSA-N 0 0 236.271 0.552 10 0 BCAERN CN(C)C(=O)CN1CCc2c(N)cccc2C1 ZINC000042255655 172365938 /nfs/dbraw/zinc/36/59/38/172365938.db2.gz CPBGPUQNIABXMU-UHFFFAOYSA-N 0 0 233.315 0.715 10 0 BCAERN CN(C)C(=O)CNC(=O)c1cc(N)ccc1F ZINC000035651535 172368873 /nfs/dbraw/zinc/36/88/73/172368873.db2.gz DXFLKDVRRBCNHW-UHFFFAOYSA-N 0 0 239.250 0.226 10 0 BCAERN CN(C)C(=O)CNC1=NC(C)(C)CS1 ZINC000035295348 172370700 /nfs/dbraw/zinc/37/07/00/172370700.db2.gz FOICFBNWVUSUHC-UHFFFAOYSA-N 0 0 215.322 0.546 10 0 BCAERN CN(C)C(=O)CNc1ccc(N)cc1F ZINC000037225453 172371938 /nfs/dbraw/zinc/37/19/38/172371938.db2.gz UMRFDRDLKADIFU-UHFFFAOYSA-N 0 0 211.240 0.908 10 0 BCAERN CN(C)C(=O)CNc1ccc(C(N)=S)cn1 ZINC000037225595 172372007 /nfs/dbraw/zinc/37/20/07/172372007.db2.gz OOQYXGVLHUHZHN-UHFFFAOYSA-N 0 0 238.316 0.216 10 0 BCAERN CN(C)C(=O)Cc1nc(CO)cs1 ZINC000036757670 172375438 /nfs/dbraw/zinc/37/54/38/172375438.db2.gz LLUINACXXLRQTG-UHFFFAOYSA-N 0 0 200.263 0.266 10 0 BCAERN CN(C)C(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116227990 172379181 /nfs/dbraw/zinc/37/91/81/172379181.db2.gz LLZXYDAHYXPBEB-VIFPVBQESA-N 0 0 222.292 0.891 10 0 BCAERN CN(C)C(=O)[C@@H]1CCCN1c1ccc(N)nc1 ZINC000036132172 172384689 /nfs/dbraw/zinc/38/46/89/172384689.db2.gz DZOIUVYEECKENU-JTQLQIEISA-N 0 0 234.303 0.721 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1cccnc1 ZINC000042010099 172386188 /nfs/dbraw/zinc/38/61/88/172386188.db2.gz FOKQPKHEOASSJB-LLVKDONJSA-N 0 0 247.298 0.774 10 0 BCAERN CN(C)C(=O)c1c(N)nccc1OC1CC1 ZINC000095720203 172387359 /nfs/dbraw/zinc/38/73/59/172387359.db2.gz JKWLKFMGLUXYCV-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cc(OC2CC2)c(N)cn1 ZINC000095724770 172388176 /nfs/dbraw/zinc/38/81/76/172388176.db2.gz ZCAVFYDVRWYTBH-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1ncc(N)cc1OC1CC1 ZINC000095725164 172394104 /nfs/dbraw/zinc/39/41/04/172394104.db2.gz NGEAQNQKYFOOMW-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)S(=O)(=O)Nc1cncc(F)c1 ZINC000288494533 172515791 /nfs/dbraw/zinc/51/57/91/172515791.db2.gz DHUZAFKPVDJHOQ-UHFFFAOYSA-N 0 0 219.241 0.439 10 0 BCAERN CN(C)c1ccc(NC[C@@H](O)CO)cc1 ZINC000041579048 172557024 /nfs/dbraw/zinc/55/70/24/172557024.db2.gz DMZABMHZCUTERW-LLVKDONJSA-N 0 0 210.277 0.518 10 0 BCAERN CN(C)c1nnc(C(C)(C)C)c(=O)n1C ZINC000038634199 172586189 /nfs/dbraw/zinc/58/61/89/172586189.db2.gz HVHHQHTXTGUMSR-UHFFFAOYSA-N 0 0 210.281 0.539 10 0 BCAERN CN(CC1CCOCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000121197144 172662075 /nfs/dbraw/zinc/66/20/75/172662075.db2.gz HSGGFYQYUMQFPR-SNVBAGLBSA-N 0 0 240.303 0.008 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cncnc1 ZINC000680634434 487625248 /nfs/dbraw/zinc/62/52/48/487625248.db2.gz QWRJKCFPERTAJI-ZJUUUORDSA-N 0 0 221.260 0.510 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)CC[NH2+]C1CC1 ZINC000040481088 172687965 /nfs/dbraw/zinc/68/79/65/172687965.db2.gz KBMVJKQWNGFVMD-UHFFFAOYSA-N 0 0 228.292 0.452 10 0 BCAERN CN(CCc1ccccn1)C(=O)CC(N)=S ZINC000034956436 172785129 /nfs/dbraw/zinc/78/51/29/172785129.db2.gz MLDSXFNVONZJTD-UHFFFAOYSA-N 0 0 237.328 0.759 10 0 BCAERN CN(Cc1ccoc1)C(=O)[C@H]1CSCN1 ZINC000042448699 172903085 /nfs/dbraw/zinc/90/30/85/172903085.db2.gz TYTBABHAEDPHCC-SECBINFHSA-N 0 0 226.301 0.901 10 0 BCAERN CN(C(=O)/C=C/C(=O)[O-])C1CC[NH+](C)CC1 ZINC000019262041 172987645 /nfs/dbraw/zinc/98/76/45/172987645.db2.gz WRBQWQZVWOZXDN-ONEGZZNKSA-N 0 0 226.276 0.180 10 0 BCAERN C[N@@H+]1CCC[C@H](C(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000049474720 173038340 /nfs/dbraw/zinc/03/83/40/173038340.db2.gz ABMSQTMXMWDSHS-UWVGGRQHSA-N 0 0 240.303 0.404 10 0 BCAERN C[N@@H+]1CCN(C(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1(C)C ZINC000104133403 173071934 /nfs/dbraw/zinc/07/19/34/173071934.db2.gz JONHGJOKGVYOFG-IUCAKERBSA-N 0 0 240.303 0.260 10 0 BCAERN CN1CCN(Nc2ccc(Cl)nn2)CC1 ZINC000040828145 173092532 /nfs/dbraw/zinc/09/25/32/173092532.db2.gz IXVRPYOKSHDLAT-UHFFFAOYSA-N 0 0 227.699 0.704 10 0 BCAERN CN1CC[NH+]([C@@H]2CCC[C@H]2C(=O)[O-])CC1 ZINC000062750169 173093437 /nfs/dbraw/zinc/09/34/37/173093437.db2.gz SFDXQXZKODFOJB-NXEZZACHSA-N 0 0 212.293 0.487 10 0 BCAERN CN1CCN(NC[C@H](O)c2ccccc2)CC1 ZINC000071686653 173093580 /nfs/dbraw/zinc/09/35/80/173093580.db2.gz HHIYGMCCODCPQN-ZDUSSCGKSA-N 0 0 235.331 0.472 10 0 BCAERN CN1CCOCCOCCOCCN(C)C1=O ZINC000003897372 173097754 /nfs/dbraw/zinc/09/77/54/173097754.db2.gz GNQPGNAXRMBENJ-UHFFFAOYSA-N 0 0 246.307 0.033 10 0 BCAERN CN1CCO[C@@H](CNCc2cocn2)C1 ZINC000336753999 173102904 /nfs/dbraw/zinc/10/29/04/173102904.db2.gz HFEWLOSOHWVDJN-JTQLQIEISA-N 0 0 211.265 0.095 10 0 BCAERN CN1CCS(=O)(=O)c2ccc(N)cc2C1 ZINC000238853729 173110158 /nfs/dbraw/zinc/11/01/58/173110158.db2.gz KNGLTRZSSXXAKE-UHFFFAOYSA-N 0 0 226.301 0.488 10 0 BCAERN C[N@@H+]1CC[C@@H](C(=O)Nc2ncccc2C(=O)[O-])C1 ZINC000104340447 173110271 /nfs/dbraw/zinc/11/02/71/173110271.db2.gz PGLAOUVHOMZMCB-MRVPVSSYSA-N 0 0 249.270 0.670 10 0 BCAERN CN(C[C@@H]1CC[N@H+](C)C1)C(=O)CCCC(=O)[O-] ZINC000071188641 173113230 /nfs/dbraw/zinc/11/32/30/173113230.db2.gz LOCALGRZKBVXHB-SNVBAGLBSA-N 0 0 242.319 0.651 10 0 BCAERN CN1CC[C@@]([NH2+]Cc2cccs2)(C(=O)[O-])C1 ZINC000061991581 173136209 /nfs/dbraw/zinc/13/62/09/173136209.db2.gz ISZBZMJLBBINDU-NSHDSACASA-N 0 0 240.328 0.997 10 0 BCAERN CN1CN(C(=O)c2ccccc2)CCC1=O ZINC000039019220 173178329 /nfs/dbraw/zinc/17/83/29/173178329.db2.gz QJSCBLOWWZTRDO-UHFFFAOYSA-N 0 0 218.256 0.948 10 0 BCAERN CN1C[C@@H](C(=O)Nc2ccccc2CO)CC1=O ZINC000049361890 173181532 /nfs/dbraw/zinc/18/15/32/173181532.db2.gz LFKVSRGPTIXABQ-JTQLQIEISA-N 0 0 248.282 0.596 10 0 BCAERN CNC(=O)CCCn1ccc(=O)c(O)c1C ZINC000026992717 173244529 /nfs/dbraw/zinc/24/45/29/173244529.db2.gz DYEKQARJLWAPSG-UHFFFAOYSA-N 0 0 224.260 0.389 10 0 BCAERN CNC(=O)CCN1C(=O)C(=O)c2cccc(C)c21 ZINC000051760365 173252070 /nfs/dbraw/zinc/25/20/70/173252070.db2.gz NFHYHKDLROVHAH-UHFFFAOYSA-N 0 0 246.266 0.660 10 0 BCAERN CNC(=O)CCOc1ccc(OC)cc1CO ZINC000051760533 173261847 /nfs/dbraw/zinc/26/18/47/173261847.db2.gz NQTFKBUFQNKQEI-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CNC(=O)CN(C)C(=O)c1cccc(N)c1 ZINC000037269973 173267466 /nfs/dbraw/zinc/26/74/66/173267466.db2.gz YASAJADPDYQDJO-UHFFFAOYSA-N 0 0 221.260 0.087 10 0 BCAERN CNC(=O)CN(C)Cc1ccc(O)c(N)c1 ZINC000037273652 173270525 /nfs/dbraw/zinc/27/05/25/173270525.db2.gz JRKSIQHRMBFLFQ-UHFFFAOYSA-N 0 0 223.276 0.152 10 0 BCAERN CNC(=O)CN1CCc2ccc(N)cc2C1 ZINC000082789844 173275251 /nfs/dbraw/zinc/27/52/51/173275251.db2.gz XACGTNAQWKPIDL-UHFFFAOYSA-N 0 0 219.288 0.373 10 0 BCAERN CNC(=O)CNC(=O)c1c[nH]c2ccccc12 ZINC000035134712 173276643 /nfs/dbraw/zinc/27/66/43/173276643.db2.gz WDFZOFOIZOKUCI-UHFFFAOYSA-N 0 0 231.255 0.644 10 0 BCAERN CNC(=O)CNCC(=O)Nc1ccc(C)cc1 ZINC000007662939 173276951 /nfs/dbraw/zinc/27/69/51/173276951.db2.gz GKTSWISHYDLMSX-UHFFFAOYSA-N 0 0 235.287 0.269 10 0 BCAERN CNC(=O)CNc1cc(Cl)ncn1 ZINC000048631214 173278441 /nfs/dbraw/zinc/27/84/41/173278441.db2.gz QDJJYNWIZYZAIK-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CNC(=O)CNc1ccc(C(N)=S)cc1 ZINC000037225026 173278538 /nfs/dbraw/zinc/27/85/38/173278538.db2.gz DPBRJUVBTVBKJP-UHFFFAOYSA-N 0 0 223.301 0.479 10 0 BCAERN CNC(=O)CNc1ccnc(Cl)n1 ZINC000051849473 173278975 /nfs/dbraw/zinc/27/89/75/173278975.db2.gz DURIZTSUVYPCPB-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CNC(=O)COc1ccc(C(=O)OC)cc1N ZINC000036225724 173279341 /nfs/dbraw/zinc/27/93/41/173279341.db2.gz NTTQJXWWOWRSSF-UHFFFAOYSA-N 0 0 238.243 0.180 10 0 BCAERN CNC(=O)Cn1cc(-c2ccccc2N)cn1 ZINC000104058235 173284052 /nfs/dbraw/zinc/28/40/52/173284052.db2.gz RBXMPTXDAGRKHW-UHFFFAOYSA-N 0 0 230.271 0.878 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)n1ccnc1C ZINC000104295639 173288506 /nfs/dbraw/zinc/28/85/06/173288506.db2.gz MCRWMHCASVFAHY-ZCFIWIBFSA-N 0 0 210.237 0.208 10 0 BCAERN CNC(=O)N[C@@H]1CCc2nnc(C(C)C)n2C1 ZINC000181352188 173292040 /nfs/dbraw/zinc/29/20/40/173292040.db2.gz IZFOEDLBTQMQJL-MRVPVSSYSA-N 0 0 237.307 0.645 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccccc2N1 ZINC000042572861 173294654 /nfs/dbraw/zinc/29/46/54/173294654.db2.gz SHQADFFGOPKLGX-KCJUWKMLSA-N 0 0 247.298 0.274 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)CCc1cccc(N)c1 ZINC000042576353 173294886 /nfs/dbraw/zinc/29/48/86/173294886.db2.gz NIIBJZLUGMWFJY-SECBINFHSA-N 0 0 249.314 0.452 10 0 BCAERN CNC(=O)[C@@H](C)NCC(=O)Nc1ccccc1 ZINC000042569868 173294920 /nfs/dbraw/zinc/29/49/20/173294920.db2.gz UUMFFGGAVXPDBX-SECBINFHSA-N 0 0 235.287 0.349 10 0 BCAERN CNC(=O)[C@@H](C)NCc1cnc2ccccc2n1 ZINC000042561839 173295206 /nfs/dbraw/zinc/29/52/06/173295206.db2.gz OTTUMAVDBWXWJZ-SECBINFHSA-N 0 0 244.298 0.854 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ncnc(Cl)c1N ZINC000062363341 173295961 /nfs/dbraw/zinc/29/59/61/173295961.db2.gz DCWHKNDABAKZCC-SCSAIBSYSA-N 0 0 229.671 0.259 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(OC)cc1N ZINC000020388678 173296048 /nfs/dbraw/zinc/29/60/48/173296048.db2.gz ISVADUVZCMCRTC-SSDOTTSWSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@@H](C)Sc1ccncc1N ZINC000037190102 173296103 /nfs/dbraw/zinc/29/61/03/173296103.db2.gz WEMPAEGVKZYWQQ-ZCFIWIBFSA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccc(N)cn1 ZINC000042393259 173298651 /nfs/dbraw/zinc/29/86/51/173298651.db2.gz XHQKUSOAYDOCSN-VIFPVBQESA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccc(N)nc1 ZINC000042393197 173298684 /nfs/dbraw/zinc/29/86/84/173298684.db2.gz DSKWNOSYVKYDSA-VIFPVBQESA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@@H]1CCN(C(=O)c2cscn2)C1 ZINC000072371812 173299604 /nfs/dbraw/zinc/29/96/04/173299604.db2.gz QBSMFMQLRVUCRS-SSDOTTSWSA-N 0 0 239.300 0.351 10 0 BCAERN CNC(=O)[C@H](C)Cn1nnc2ccccc21 ZINC000005371765 173301832 /nfs/dbraw/zinc/30/18/32/173301832.db2.gz AGCBDMCUNVIKOB-MRVPVSSYSA-N 0 0 218.260 0.813 10 0 BCAERN CNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028049 173301857 /nfs/dbraw/zinc/30/18/57/173301857.db2.gz WCFNNIULLPNNPO-DTWKUNHWSA-N 0 0 228.292 0.450 10 0 BCAERN CNC(=O)[C@H](C)NCC(=O)Nc1ccc(C)cc1 ZINC000042569918 173302351 /nfs/dbraw/zinc/30/23/51/173302351.db2.gz OJRHMMTYBGTTQB-JTQLQIEISA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@H](C)NC1=NCCCS1 ZINC000042572462 173302426 /nfs/dbraw/zinc/30/24/26/173302426.db2.gz CTXMIBQSKZNQFS-LURJTMIESA-N 0 0 201.295 0.203 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1cccc(N)c1C ZINC000042559818 173302483 /nfs/dbraw/zinc/30/24/83/173302483.db2.gz ALYLHRJDPKFNGE-QMMMGPOBSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(F)cc1N ZINC000042561080 173303881 /nfs/dbraw/zinc/30/38/81/173303881.db2.gz QLDBQPNMUIVLNK-LURJTMIESA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc2c(c1)OCO2 ZINC000020307352 173304023 /nfs/dbraw/zinc/30/40/23/173304023.db2.gz GTRYIMGIWWWGOE-ZETCQYMHSA-N 0 0 222.244 0.962 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(N)c(OC)n1 ZINC000042561145 173304151 /nfs/dbraw/zinc/30/41/51/173304151.db2.gz KVGAFLFJNJMZHQ-LURJTMIESA-N 0 0 224.264 0.219 10 0 BCAERN CNC(=O)[C@H](C)Oc1cc(N)ccc1OC ZINC000020390705 173304288 /nfs/dbraw/zinc/30/42/88/173304288.db2.gz PVKYHULSNJUROJ-ZETCQYMHSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@H](C)Oc1cc(F)ccc1N ZINC000020389357 173304380 /nfs/dbraw/zinc/30/43/80/173304380.db2.gz IWXSHFCBQNBNJU-LURJTMIESA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)c1ccc(N)cc1 ZINC000041041911 173304445 /nfs/dbraw/zinc/30/44/45/173304445.db2.gz VQBRHGKOMPGFCI-ZETCQYMHSA-N 0 0 222.244 0.560 10 0 BCAERN CNC(=O)[C@H](Nc1ncnc2nc[nH]c21)C(C)C ZINC000301796816 173305386 /nfs/dbraw/zinc/30/53/86/173305386.db2.gz UDVJCICKSDFNOV-SSDOTTSWSA-N 0 0 248.290 0.535 10 0 BCAERN CNC(=O)[C@H]1CCCC[N@@H+]1[C@H](C(=O)[O-])C(C)C ZINC000042423067 173305777 /nfs/dbraw/zinc/30/57/77/173305777.db2.gz GDGFMFPQBDDXOT-ZJUUUORDSA-N 0 0 242.319 0.696 10 0 BCAERN CNC(=O)[C@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])C(C)C ZINC000042394753 173306866 /nfs/dbraw/zinc/30/68/66/173306866.db2.gz VDOQQAKIDSKNPA-RKDXNWHRSA-N 0 0 228.292 0.306 10 0 BCAERN CNC(=O)[C@H]1CCN(C(=O)c2cscn2)C1 ZINC000072371813 173308106 /nfs/dbraw/zinc/30/81/06/173308106.db2.gz QBSMFMQLRVUCRS-ZETCQYMHSA-N 0 0 239.300 0.351 10 0 BCAERN CNC(=O)c1cc(Nc2cnn(C)c2)ccn1 ZINC000035781540 173309770 /nfs/dbraw/zinc/30/97/70/173309770.db2.gz YDRWTQKVFQTMOS-UHFFFAOYSA-N 0 0 231.259 0.918 10 0 BCAERN CNC(=O)c1ccc(O)cc1C(=O)NC ZINC000095723423 173311055 /nfs/dbraw/zinc/31/10/55/173311055.db2.gz CQIXBTLFKOHKGK-UHFFFAOYSA-N 0 0 208.217 0.111 10 0 BCAERN CNC(=O)c1cccn2c(=O)cc(C)nc12 ZINC000039209242 173312553 /nfs/dbraw/zinc/31/25/53/173312553.db2.gz IUDVHBCOJKLYKK-UHFFFAOYSA-N 0 0 217.228 0.363 10 0 BCAERN CNC(=O)c1nc(Br)cnc1N ZINC000035635783 173313794 /nfs/dbraw/zinc/31/37/94/173313794.db2.gz JHNIXIKGOAPQCH-UHFFFAOYSA-N 0 0 231.053 0.181 10 0 BCAERN CNC(=S)[P@@](=O)([O-])[C@H]([NH3+])C(C)C ZINC000049069152 173316864 /nfs/dbraw/zinc/31/68/64/173316864.db2.gz MWMHHOXWQBAQNI-YFKPBYRVSA-N 0 0 210.239 0.702 10 0 BCAERN C[NH2+]CC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000040479511 173327298 /nfs/dbraw/zinc/32/72/98/173327298.db2.gz NIXAZAFBYNZTKA-UHFFFAOYSA-N 0 0 214.265 0.110 10 0 BCAERN C[NH2+]CC(=O)N[C@](C)(C(=O)[O-])c1ccccc1 ZINC000052880747 173333076 /nfs/dbraw/zinc/33/30/76/173333076.db2.gz YYDZDKUFKWEJEA-LBPRGKRZSA-N 0 0 236.271 0.322 10 0 BCAERN CNCC(=O)OCCc1ccc2c(c1)ncn2C ZINC000077417166 173335116 /nfs/dbraw/zinc/33/51/16/173335116.db2.gz GCBHOXWJROESGJ-UHFFFAOYSA-N 0 0 247.298 0.878 10 0 BCAERN C[NH2+]C[C@H]1CCCN(C(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042431154 173378422 /nfs/dbraw/zinc/37/84/22/173378422.db2.gz QTIPZMXFYHPNKO-RKDXNWHRSA-N 0 0 243.307 0.101 10 0 BCAERN CNc1cc(NS(C)(=O)=O)ccc1N ZINC000075625417 173474858 /nfs/dbraw/zinc/47/48/58/173474858.db2.gz QRBBMBJVEXXEMP-UHFFFAOYSA-N 0 0 215.278 0.682 10 0 BCAERN CNc1nnc(CC(=O)N[C@H]2C[C@H]2C)s1 ZINC000273486400 173490102 /nfs/dbraw/zinc/49/01/02/173490102.db2.gz JUOKHMAFYMRJEO-RITPCOANSA-N 0 0 226.305 0.647 10 0 BCAERN COC(=O)C1=CNC[C@@H]2C(CO)=CC[C@H]12 ZINC000031414696 173517675 /nfs/dbraw/zinc/51/76/75/173517675.db2.gz XYHSTXNREBMIPY-DTWKUNHWSA-N 0 0 209.245 0.201 10 0 biogenic,in-vitro BCAERN COC(=O)CNC(=O)c1cc(N)ccc1F ZINC000035651256 173602115 /nfs/dbraw/zinc/60/21/15/173602115.db2.gz VMUZUCUQCLEFMJ-UHFFFAOYSA-N 0 0 226.207 0.311 10 0 BCAERN COC(=O)CNC(=O)c1sccc1N ZINC000040292745 173604766 /nfs/dbraw/zinc/60/47/66/173604766.db2.gz UEWQECJDYITVPG-UHFFFAOYSA-N 0 0 214.246 0.233 10 0 BCAERN COC(=O)Cc1ncsc1CCO ZINC000038633158 173645049 /nfs/dbraw/zinc/64/50/49/173645049.db2.gz UBLOSGXPWGPXLC-UHFFFAOYSA-N 0 0 201.247 0.393 10 0 BCAERN COC(=O)Cn1c2ccc(N)cc2nc1[C@@H](C)O ZINC000053736073 173645311 /nfs/dbraw/zinc/64/53/11/173645311.db2.gz JRNCCQXMWWYJPA-SSDOTTSWSA-N 0 0 249.270 0.845 10 0 BCAERN COC(=O)Nc1nc(CCO)cs1 ZINC000027302262 173663538 /nfs/dbraw/zinc/66/35/38/173663538.db2.gz HFIURZQVCYSCLA-UHFFFAOYSA-N 0 0 202.235 0.856 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 ZINC000112282849 173720357 /nfs/dbraw/zinc/72/03/57/173720357.db2.gz OMCGHRRIURMVND-ZJUUUORDSA-N 0 0 241.287 0.577 10 0 BCAERN COC(=O)[C@H]1CCCN1C(=O)NC1CC1 ZINC000054457749 173811389 /nfs/dbraw/zinc/81/13/89/173811389.db2.gz GRSKQBDKYXHVSM-MRVPVSSYSA-N 0 0 212.249 0.496 10 0 BCAERN COC(=O)c1cnc2ccc(C=O)cn12 ZINC000089201858 173907718 /nfs/dbraw/zinc/90/77/18/173907718.db2.gz HIFCATBGNXZNSD-UHFFFAOYSA-N 0 0 204.185 0.933 10 0 BCAERN COC(=O)c1cnc2ncc(C=O)n2c1 ZINC000095757446 173907756 /nfs/dbraw/zinc/90/77/56/173907756.db2.gz IOLONIWDPBLJKR-UHFFFAOYSA-N 0 0 205.173 0.328 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000335317494 173927345 /nfs/dbraw/zinc/92/73/45/173927345.db2.gz FQNBXLDODVCFQP-JGVFFNPUSA-N 0 0 228.292 0.195 10 0 BCAERN COC(C)(C)CNC(=O)[C@@]1(OC)CCOC1 ZINC000353105376 173942041 /nfs/dbraw/zinc/94/20/41/173942041.db2.gz HRWCFUFGMVSOPJ-LLVKDONJSA-N 0 0 231.292 0.333 10 0 BCAERN COC(Cn1cnc2c1ncnc2N)OC ZINC000001555637 173964458 /nfs/dbraw/zinc/96/44/58/173964458.db2.gz LKWUUYRZRYWGDI-UHFFFAOYSA-N 0 0 223.236 0.027 10 0 BCAERN COCC(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000126901696 174041610 /nfs/dbraw/zinc/04/16/10/174041610.db2.gz NKWACEHYZFXXSO-JTQLQIEISA-N 0 0 238.291 0.163 10 0 BCAERN COCC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116120909 174043779 /nfs/dbraw/zinc/04/37/79/174043779.db2.gz ONJZUUYOFMFGMI-SECBINFHSA-N 0 0 223.276 0.382 10 0 BCAERN COCC(=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000135731348 174044938 /nfs/dbraw/zinc/04/49/38/174044938.db2.gz BKYWCTVSPFSLJC-NSHDSACASA-N 0 0 236.271 0.708 10 0 BCAERN COCC(=O)N1Cc2nc(N)sc2C1 ZINC000062215223 174045920 /nfs/dbraw/zinc/04/59/20/174045920.db2.gz NBXDQDNEMAEYBZ-UHFFFAOYSA-N 0 0 213.262 0.214 10 0 BCAERN COCC(C)(C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000336650010 174077911 /nfs/dbraw/zinc/07/79/11/174077911.db2.gz DJFRFIOIJNYSPL-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN COCC1(O)CN(C(=O)[C@@H]2CCC[C@H]2C)C1 ZINC000336237574 174110801 /nfs/dbraw/zinc/11/08/01/174110801.db2.gz OOCZLZUVGCJJPA-NXEZZACHSA-N 0 0 227.304 0.642 10 0 BCAERN COCC1(O)CN(C(=O)[C@H]2CCC[C@H]2C)C1 ZINC000336237577 174110851 /nfs/dbraw/zinc/11/08/51/174110851.db2.gz OOCZLZUVGCJJPA-ZJUUUORDSA-N 0 0 227.304 0.642 10 0 BCAERN COCCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000105855684 174124042 /nfs/dbraw/zinc/12/40/42/174124042.db2.gz TVIRTYNJXPFWLN-SNVBAGLBSA-N 0 0 238.291 0.478 10 0 BCAERN COCCC(=O)Nc1cc(C)c(N)cn1 ZINC000053730821 174136415 /nfs/dbraw/zinc/13/64/15/174136415.db2.gz JFJUCLSPWYCFFP-UHFFFAOYSA-N 0 0 209.249 0.947 10 0 BCAERN COCCC(=O)Nc1nc2c(s1)C[NH2+]CC2 ZINC000053731717 174136930 /nfs/dbraw/zinc/13/69/30/174136930.db2.gz LCDBTTMNIBCLGM-UHFFFAOYSA-N 0 0 241.316 0.764 10 0 BCAERN COCCC[N@H+](C)CC1(C(=O)[O-])CCOCC1 ZINC000062035729 174216019 /nfs/dbraw/zinc/21/60/19/174216019.db2.gz TXFAGCLGKJZISE-UHFFFAOYSA-N 0 0 245.319 0.836 10 0 BCAERN COCCCNc1cc(C(=O)[O-])nc(C)n1 ZINC000071532044 174251509 /nfs/dbraw/zinc/25/15/09/174251509.db2.gz JRZCGQPMVQBPKM-UHFFFAOYSA-N 0 0 225.248 0.932 10 0 BCAERN COCCCOCCCOCCCO ZINC000002019807 174253914 /nfs/dbraw/zinc/25/39/14/174253914.db2.gz GRTBNOKQBKPUGM-UHFFFAOYSA-N 0 0 206.282 0.829 10 0 BCAERN COCCN(C(=O)c1n[nH]c(C)c1N)C1CC1 ZINC000050306159 174269629 /nfs/dbraw/zinc/26/96/29/174269629.db2.gz VAHGWAALRINUNF-UHFFFAOYSA-N 0 0 238.291 0.551 10 0 BCAERN COCCN(CC(N)=O)Cc1ccccc1N ZINC000035366903 174288883 /nfs/dbraw/zinc/28/88/83/174288883.db2.gz HAAMAAQMMWBDMC-UHFFFAOYSA-N 0 0 237.303 0.203 10 0 BCAERN COCCN(CCOC)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000121911202 174295975 /nfs/dbraw/zinc/29/59/75/174295975.db2.gz LYIVQKIZUSHJDA-MNOVXSKESA-N 0 0 245.319 0.675 10 0 BCAERN COCCN1CCN(C(=O)C2CCC2)C[C@@H]1C ZINC000117288318 174308325 /nfs/dbraw/zinc/30/83/25/174308325.db2.gz AOUVEOWUPZZMIO-NSHDSACASA-N 0 0 240.347 0.966 10 0 BCAERN COCCNC(=O)CN1CCc2cc(N)ccc21 ZINC000049278621 174320126 /nfs/dbraw/zinc/32/01/26/174320126.db2.gz FZXOTQOFZXXIAR-UHFFFAOYSA-N 0 0 249.314 0.394 10 0 BCAERN COCCNC(=O)Cn1ncc2ccc(N)cc21 ZINC000049278507 174321917 /nfs/dbraw/zinc/32/19/17/174321917.db2.gz SEOGUPRYBNHYIR-UHFFFAOYSA-N 0 0 248.286 0.381 10 0 BCAERN COCCNC(=O)[C@@H]1CNc2ccccc2O1 ZINC000019515693 174326506 /nfs/dbraw/zinc/32/65/06/174326506.db2.gz CDNADKUVUXWIFT-NSHDSACASA-N 0 0 236.271 0.622 10 0 BCAERN COCCNC(=O)c1cc2[nH]cnc2cn1 ZINC000089203321 174328488 /nfs/dbraw/zinc/32/84/88/174328488.db2.gz MVVUQFZJGGCDOU-UHFFFAOYSA-N 0 0 220.232 0.334 10 0 BCAERN COCCNCC(=O)c1ccc(F)c(N)c1 ZINC000098125028 174332147 /nfs/dbraw/zinc/33/21/47/174332147.db2.gz IDGSNNOVTGNEAW-UHFFFAOYSA-N 0 0 226.251 0.827 10 0 BCAERN COCCN[C@@H](C(N)=O)c1cccc(F)c1F ZINC000104232331 174336960 /nfs/dbraw/zinc/33/69/60/174336960.db2.gz UMDQRNUDRSSPBK-SNVBAGLBSA-N 0 0 244.241 0.727 10 0 BCAERN COCCN[C@H]1CS(=O)(=O)c2ccccc21 ZINC000035687800 174340083 /nfs/dbraw/zinc/34/00/83/174340083.db2.gz IIFXHECHPRYDOS-JTQLQIEISA-N 0 0 241.312 0.751 10 0 BCAERN COCC[NH2+][C@](C)(C(N)=O)c1ccccc1C ZINC000053259396 174340826 /nfs/dbraw/zinc/34/08/26/174340826.db2.gz VRRWWHZKEKXKFQ-ZDUSSCGKSA-N 0 0 236.315 0.932 10 0 BCAERN COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1C ZINC000038803974 174342579 /nfs/dbraw/zinc/34/25/79/174342579.db2.gz CBVKNSNYABFYSR-ZCFIWIBFSA-N 0 0 228.248 0.151 10 0 BCAERN COCCNc1nn2c(nc(C)cc2=O)[nH]1 ZINC000057329099 174342979 /nfs/dbraw/zinc/34/29/79/174342979.db2.gz YIAMIKWYORDNEY-UHFFFAOYSA-N 0 0 223.236 0.197 10 0 BCAERN COCCOCCNC(=O)c1cccnc1N ZINC000050707444 174357048 /nfs/dbraw/zinc/35/70/48/174357048.db2.gz CVOVDTJLAYRFLX-UHFFFAOYSA-N 0 0 239.275 0.057 10 0 BCAERN COCCOc1cc(C(N)=S)ccn1 ZINC000019435068 174367509 /nfs/dbraw/zinc/36/75/09/174367509.db2.gz MOJADANAGOZEKX-UHFFFAOYSA-N 0 0 212.274 0.741 10 0 BCAERN COCCOc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000066114198 174368681 /nfs/dbraw/zinc/36/86/81/174368681.db2.gz JGVLIPZZMQYBQF-LLVKDONJSA-N 0 0 239.271 0.666 10 0 BCAERN COCCc1noc(-c2c[nH]nc2N)n1 ZINC000042436256 174426078 /nfs/dbraw/zinc/42/60/78/174426078.db2.gz MLRUSUQBEIQFJY-UHFFFAOYSA-N 0 0 209.209 0.231 10 0 BCAERN COC[C@@H](C)N(C)C(=O)c1c(C)[nH]nc1N ZINC000049040305 174446042 /nfs/dbraw/zinc/44/60/42/174446042.db2.gz JFSGFKORNCPWSY-ZCFIWIBFSA-N 0 0 226.280 0.407 10 0 BCAERN COC[C@@H]1CCN(C(=O)N2CC[C@@H](O)C2)C1 ZINC000334239480 174504718 /nfs/dbraw/zinc/50/47/18/174504718.db2.gz NQWFMKFMXJNGOJ-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN COC[C@H](O)CN(C)c1ncccc1F ZINC000054701140 174591392 /nfs/dbraw/zinc/59/13/92/174591392.db2.gz IXFXCQZIANOIQH-MRVPVSSYSA-N 0 0 214.240 0.664 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ccnc(C)n2)C1 ZINC000284481768 174773067 /nfs/dbraw/zinc/77/30/67/174773067.db2.gz GOYHWTPDAYNTGC-VHSXEESVSA-N 0 0 223.276 0.371 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cncc(Cl)n2)C1 ZINC000284481827 174773890 /nfs/dbraw/zinc/77/38/90/174773890.db2.gz GPMKXFOYKSVKNC-JGVFFNPUSA-N 0 0 243.694 0.716 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCO[C@H]2C)C1 ZINC000310174521 174776554 /nfs/dbraw/zinc/77/65/54/174776554.db2.gz UUXAYHVTMOWNKI-ZDCRXTMVSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@@H]1[C@H](C)O[C@H](O)[C@@H](OC)[C@]1(C)OC ZINC000255976286 174782519 /nfs/dbraw/zinc/78/25/19/174782519.db2.gz HHISDDYPOXZZDO-LOLPMWEVSA-N 0 0 220.265 0.159 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccc(=O)[nH]c2)CCOC1 ZINC000291371422 174791432 /nfs/dbraw/zinc/79/14/32/174791432.db2.gz WDYAKIDPBPSZNX-NSHDSACASA-N 0 0 238.243 0.531 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)C2CCC2)C1 ZINC000308866509 174904698 /nfs/dbraw/zinc/90/46/98/174904698.db2.gz XDIBZXPZDQTIJB-ZJUUUORDSA-N 0 0 213.277 0.395 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](O)C(C)(C)C)CCOC1 ZINC000356360293 174911635 /nfs/dbraw/zinc/91/16/35/174911635.db2.gz RFFBAVNQFXZLMT-JOYOIKCWSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@]1(C(=O)N(C)CCCCO)CCOC1 ZINC000356802527 174912173 /nfs/dbraw/zinc/91/21/73/174912173.db2.gz IIWSSFKMPAVJHZ-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCCC[C@H]2O)CCOC1 ZINC000356396577 174912936 /nfs/dbraw/zinc/91/29/36/174912936.db2.gz OZKDYRUHSSQQRO-CKYFFXLPSA-N 0 0 243.303 0.212 10 0 BCAERN COc1c([C@H](C[NH3+])CC(=O)[O-])c(C)nn1C ZINC000083323981 174937436 /nfs/dbraw/zinc/93/74/36/174937436.db2.gz DZUYCWVPBRCUEU-ZETCQYMHSA-N 0 0 227.264 0.254 10 0 BCAERN COc1cc(CO)ccc1OCC(=O)N(C)C ZINC000020032028 174987259 /nfs/dbraw/zinc/98/72/59/174987259.db2.gz ZOLNNYWHIQWHAJ-UHFFFAOYSA-N 0 0 239.271 0.655 10 0 BCAERN COc1cc(C[C@H](O)CO)cc(O)c1OC ZINC000014817986 174987860 /nfs/dbraw/zinc/98/78/60/174987860.db2.gz UQYCPIIUTQRNPU-QMMMGPOBSA-N 0 0 228.244 0.305 10 0 BCAERN COc1cc(OC)c([C@@H](O)CO)c(OC)c1 ZINC000083263671 175008015 /nfs/dbraw/zinc/00/80/15/175008015.db2.gz QQRBJELYSJGSBR-QMMMGPOBSA-N 0 0 228.244 0.738 10 0 BCAERN COc1cc(OC)cc(OCC(=O)CO)c1 ZINC000071532753 175010401 /nfs/dbraw/zinc/01/04/01/175010401.db2.gz OQGKNBIPAZTUMF-UHFFFAOYSA-N 0 0 226.228 0.644 10 0 BCAERN COc1cc(OC2CC2)c(S(N)(=O)=O)cn1 ZINC000095731472 175011965 /nfs/dbraw/zinc/01/19/65/175011965.db2.gz UCPGDWVPIMASLS-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc(OC2CC2)ccc1S(N)(=O)=O ZINC000095730396 175012191 /nfs/dbraw/zinc/01/21/91/175012191.db2.gz DNYNCAAGPQOQAA-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN COc1cc(OCCF)nc(OC)n1 ZINC000039121142 175012411 /nfs/dbraw/zinc/01/24/11/175012411.db2.gz RETKYQCMYOUPFR-UHFFFAOYSA-N 0 0 202.185 0.842 10 0 BCAERN COc1cc2c(cc1OC)C[C@H](C(N)=O)NC2 ZINC000095919706 175024869 /nfs/dbraw/zinc/02/48/69/175024869.db2.gz KLHVKJSKILCZER-SECBINFHSA-N 0 0 236.271 0.203 10 0 BCAERN COc1ccc(-c2noc([C@H](N)CO)n2)cc1 ZINC000035660430 175043504 /nfs/dbraw/zinc/04/35/04/175043504.db2.gz QCMNLTVWCZBWLZ-SECBINFHSA-N 0 0 235.243 0.737 10 0 BCAERN COc1ccc(C(=O)NC(C)(C)CO)cc1N ZINC000035598975 175058719 /nfs/dbraw/zinc/05/87/19/175058719.db2.gz OZNSTRXWTXHZGB-UHFFFAOYSA-N 0 0 238.287 0.778 10 0 BCAERN COc1ccc(C)cc1NC[C@@H](O)CO ZINC000041579603 175078734 /nfs/dbraw/zinc/07/87/34/175078734.db2.gz MHPIOJSRICDOJV-SECBINFHSA-N 0 0 211.261 0.769 10 0 BCAERN COc1ccc(CN2C(=O)[C@H](C)[C@H](O)C2=O)cc1 ZINC000096032063 175096986 /nfs/dbraw/zinc/09/69/86/175096986.db2.gz XIWAUXRKZSWAFM-KCJUWKMLSA-N 0 0 249.266 0.561 10 0 BCAERN COc1ccc(CN2C(=O)COCC2=O)cc1 ZINC000390822224 175097747 /nfs/dbraw/zinc/09/77/47/175097747.db2.gz VPDIEXGYJIFMOP-UHFFFAOYSA-N 0 0 235.239 0.581 10 0 BCAERN COc1ccc(CNC(=O)c2nonc2N)cc1 ZINC000049834580 175105528 /nfs/dbraw/zinc/10/55/28/175105528.db2.gz FMASIOFTBDMAFK-UHFFFAOYSA-N 0 0 248.242 0.590 10 0 BCAERN COc1ccc(CO)cc1OC[C@@H](C)C(N)=O ZINC000037227732 175113291 /nfs/dbraw/zinc/11/32/91/175113291.db2.gz NFEVCZKLJHHAQP-MRVPVSSYSA-N 0 0 239.271 0.688 10 0 BCAERN COc1ccc(N)c(C(=O)N2CCOCC2)c1 ZINC000037846642 175137397 /nfs/dbraw/zinc/13/73/97/175137397.db2.gz RHASPZFUOIEFDQ-UHFFFAOYSA-N 0 0 236.271 0.750 10 0 BCAERN COc1ccc(N)cc1Cn1cccnc1=O ZINC000036722253 175138544 /nfs/dbraw/zinc/13/85/44/175138544.db2.gz MSHNNBYDOMCQRT-UHFFFAOYSA-N 0 0 231.255 0.882 10 0 BCAERN COc1ccc(N)cc1NC(=O)Cn1cncn1 ZINC000022213818 175138584 /nfs/dbraw/zinc/13/85/84/175138584.db2.gz PLJRHAYOKUQMNW-UHFFFAOYSA-N 0 0 247.258 0.508 10 0 BCAERN COc1ccc(OC)c(C[NH2+]CC(=O)[O-])c1 ZINC000036722926 175165050 /nfs/dbraw/zinc/16/50/50/175165050.db2.gz GYWGYHGYVSOOKV-UHFFFAOYSA-N 0 0 225.244 0.878 10 0 BCAERN COc1ccc(OC)c(NCCC(N)=O)c1 ZINC000036924332 175167030 /nfs/dbraw/zinc/16/70/30/175167030.db2.gz KECFEYIRVOZLKE-UHFFFAOYSA-N 0 0 224.260 0.991 10 0 BCAERN COc1ccc(OC)c([C@@](C)(N)C(N)=O)c1 ZINC000037460006 175167827 /nfs/dbraw/zinc/16/78/27/175167827.db2.gz VTTYRVMUDJAMJX-LLVKDONJSA-N 0 0 224.260 0.363 10 0 BCAERN COc1ccc(OC)c([C@H]2NC(=O)NC2=O)c1 ZINC000049827924 175169874 /nfs/dbraw/zinc/16/98/74/175169874.db2.gz FWBPEGIHSRGDLJ-SECBINFHSA-N 0 0 236.227 0.584 10 0 BCAERN COc1ccc(S(=O)(=O)NO)cc1F ZINC000071522785 175174476 /nfs/dbraw/zinc/17/44/76/175174476.db2.gz OLESIQJTDYKPDS-UHFFFAOYSA-N 0 0 221.209 0.502 10 0 BCAERN COc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000077400402 175181205 /nfs/dbraw/zinc/18/12/05/175181205.db2.gz IAXULURFIVPXOS-RKDXNWHRSA-N 0 0 245.662 0.794 10 0 BCAERN COc1ccc2c(c1)C(=O)C[C@H](C(N)=O)C2 ZINC000006411787 175206655 /nfs/dbraw/zinc/20/66/55/175206655.db2.gz IMLYAQLEWHBNQA-MRVPVSSYSA-N 0 0 219.240 0.926 10 0 BCAERN COc1ccc2c(c1)c(=O)ccn2CC(N)=O ZINC000040174647 175218291 /nfs/dbraw/zinc/21/82/91/175218291.db2.gz AYISJTRTJGXQTH-UHFFFAOYSA-N 0 0 232.239 0.495 10 0 BCAERN COc1ccc2c(c1)nc(N)c1nncn12 ZINC000026376979 175219909 /nfs/dbraw/zinc/21/99/09/175219909.db2.gz PQDMOVHFEJISKE-UHFFFAOYSA-N 0 0 215.216 0.868 10 0 BCAERN COc1cccc(C(=O)[C@H](C)[NH2+]CC(=O)[O-])c1 ZINC000098126194 175246961 /nfs/dbraw/zinc/24/69/61/175246961.db2.gz GWCNZQFKBYZKBZ-QMMMGPOBSA-N 0 0 237.255 0.941 10 0 BCAERN COc1cccc(CO)c1OC[C@@H](C)C(N)=O ZINC000035413046 175270064 /nfs/dbraw/zinc/27/00/64/175270064.db2.gz NYSVLQITFWIDKP-MRVPVSSYSA-N 0 0 239.271 0.688 10 0 BCAERN COc1cccc(C[C@@H]([NH3+])C(=O)[O-])c1F ZINC000044285030 175270850 /nfs/dbraw/zinc/27/08/50/175270850.db2.gz OPYDFQNSNRYATA-SSDOTTSWSA-N 0 0 213.208 0.789 10 0 BCAERN COc1cccc(Cl)c1[C@@H](O)C(N)=O ZINC000039135114 175273837 /nfs/dbraw/zinc/27/38/37/175273837.db2.gz YUJYVSIJMJJPLB-MRVPVSSYSA-N 0 0 215.636 0.867 10 0 BCAERN COc1cccc(NC(=O)[C@H]([NH3+])CC(=O)[O-])c1 ZINC000082549115 175277196 /nfs/dbraw/zinc/27/71/96/175277196.db2.gz VQNPBXNJJDSXBI-SECBINFHSA-N 0 0 238.243 0.436 10 0 BCAERN COc1cccc2c1CC[C@@]21NC(=O)NC1=O ZINC000068577544 175302209 /nfs/dbraw/zinc/30/22/09/175302209.db2.gz MOSBUFFKERZJQM-GFCCVEGCSA-N 0 0 232.239 0.676 10 0 BCAERN COc1cccc2c1[C@@H]1CNC(=O)[C@H]1O2 ZINC000097758938 175305738 /nfs/dbraw/zinc/30/57/38/175305738.db2.gz OVJCLZCASDGMMZ-WKEGUHRASA-N 0 0 205.213 0.670 10 0 BCAERN COc1ccccc1N[C@@H]1CC(=O)NC1=O ZINC000102669383 175338766 /nfs/dbraw/zinc/33/87/66/175338766.db2.gz JHZYOHZWNCFYSF-MRVPVSSYSA-N 0 0 220.228 0.522 10 0 BCAERN COc1ccccc1O[C@H](C[NH3+])C(=O)[O-] ZINC000077304456 175342942 /nfs/dbraw/zinc/34/29/42/175342942.db2.gz FTDUOIQFMNTGJY-SECBINFHSA-N 0 0 211.217 0.486 10 0 BCAERN COc1ccccc1[C@@H]1NC(=O)NC1=O ZINC000049813314 175349745 /nfs/dbraw/zinc/34/97/45/175349745.db2.gz MSPRYRCVNUXVKV-QMMMGPOBSA-N 0 0 206.201 0.576 10 0 BCAERN COc1ccccc1[C@H]1NCCNC1=O ZINC000041214696 175355525 /nfs/dbraw/zinc/35/55/25/175355525.db2.gz RWNMPZNLNHYRTD-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN COc1ccccc1[C@H]1NC(=O)[C@@H]2COCCN21 ZINC000093885001 175355614 /nfs/dbraw/zinc/35/56/14/175355614.db2.gz TXGDWOBTOIBBNG-JQWIXIFHSA-N 0 0 248.282 0.524 10 0 BCAERN COc1cccn2c(CC(N)=O)cnc12 ZINC000089202303 175356064 /nfs/dbraw/zinc/35/60/64/175356064.db2.gz HLHGOUWQSHCSEK-UHFFFAOYSA-N 0 0 205.217 0.371 10 0 BCAERN COc1ccnc(NCCCCn2cnnc2)n1 ZINC000301472730 175364262 /nfs/dbraw/zinc/36/42/62/175364262.db2.gz QGRFLOFMQYKRAW-UHFFFAOYSA-N 0 0 248.290 0.969 10 0 BCAERN COc1ccnc(NCc2ncnn2C)n1 ZINC000301435121 175366080 /nfs/dbraw/zinc/36/60/80/175366080.db2.gz KASHHRHGSKGWGN-UHFFFAOYSA-N 0 0 220.236 0.226 10 0 BCAERN COc1cnn([C@H]2CCCOC2)c(=O)c1 ZINC000091366438 175387583 /nfs/dbraw/zinc/38/75/83/175387583.db2.gz AVVIWGDCPKRSNQ-QMMMGPOBSA-N 0 0 210.233 0.603 10 0 BCAERN COc1nc(Cl)nc(NC[C@@H]2CCOC2)n1 ZINC000061514252 175392708 /nfs/dbraw/zinc/39/27/08/175392708.db2.gz VNLJQSKHHFEVNF-LURJTMIESA-N 0 0 244.682 0.982 10 0 BCAERN CS(=O)(=O)N(N)c1cccc(F)c1 ZINC000071508832 175426352 /nfs/dbraw/zinc/42/63/52/175426352.db2.gz VMBSMNNLKNVXCN-UHFFFAOYSA-N 0 0 204.226 0.465 10 0 BCAERN CS(=O)(=O)N1CCc2cccc(C=O)c21 ZINC000095829448 175428994 /nfs/dbraw/zinc/42/89/94/175428994.db2.gz RILPBAXKIPJLGD-UHFFFAOYSA-N 0 0 225.269 0.821 10 0 BCAERN CSc1nc(=O)n(CCO)c2c1CCCC2 ZINC000010256708 175587583 /nfs/dbraw/zinc/58/75/83/175587583.db2.gz DEDVSQXYWSECJT-UHFFFAOYSA-N 0 0 240.328 0.836 10 0 BCAERN CSc1nc2n[nH]c(C(N)=S)c2c(N)n1 ZINC000089223066 175588286 /nfs/dbraw/zinc/58/82/86/175588286.db2.gz JHSGHLUCLBARLI-UHFFFAOYSA-N 0 0 240.317 0.291 10 0 BCAERN C[C@@H](C(=O)[O-])[NH+]1CCN(C(C)(C)C)CC1 ZINC000042308629 175625099 /nfs/dbraw/zinc/62/50/99/175625099.db2.gz LEUZPNAIEWZKCT-VIFPVBQESA-N 0 0 214.309 0.876 10 0 BCAERN C[C@@H](CN(C)C(=O)N1CCC([NH3+])CC1)C(=O)[O-] ZINC000042709414 175695668 /nfs/dbraw/zinc/69/56/68/175695668.db2.gz WSDPJQAXHVLYMG-QMMMGPOBSA-N 0 0 243.307 0.182 10 0 BCAERN C[C@@H]([NH3+])CC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040472033 175802766 /nfs/dbraw/zinc/80/27/66/175802766.db2.gz ZMDNTTSJAXAKBB-SFYZADRCSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@@H](NC(=O)Cn1cnc(N)n1)c1ccccn1 ZINC000038038719 175834582 /nfs/dbraw/zinc/83/45/82/175834582.db2.gz RJNFWZNZDDCHQE-MRVPVSSYSA-N 0 0 246.274 0.133 10 0 BCAERN C[C@@H](NC(=O)Cn1ccc(N)n1)c1ccco1 ZINC000050466328 175834618 /nfs/dbraw/zinc/83/46/18/175834618.db2.gz AGGQBDWPFQHWBR-MRVPVSSYSA-N 0 0 234.259 0.936 10 0 BCAERN C[C@@H](NC(=O)N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000171866245 175840000 /nfs/dbraw/zinc/84/00/00/175840000.db2.gz IAWCIQQVDHVCIV-PSASIEDQSA-N 0 0 249.318 0.691 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CO ZINC000039093327 175841653 /nfs/dbraw/zinc/84/16/53/175841653.db2.gz LQZNGCKFWOIZCE-RNFRBKRXSA-N 0 0 205.254 0.253 10 0 BCAERN C[C@@H](NC(=O)c1cc2cccc(N)c2[nH]1)C(N)=O ZINC000059973368 175848359 /nfs/dbraw/zinc/84/83/59/175848359.db2.gz BYBUDKVSYZQBPX-ZCFIWIBFSA-N 0 0 246.270 0.354 10 0 BCAERN C[C@@H]([NH2+][C@H](C)C(=O)N1CCCC1)C(=O)[O-] ZINC000035389031 175918983 /nfs/dbraw/zinc/91/89/83/175918983.db2.gz ZSNIIUTYVNZQCJ-HTQZYQBOSA-N 0 0 214.265 0.060 10 0 BCAERN C[C@@H](N[C@H]1CC(=O)NC1=O)c1cccnc1 ZINC000102669779 175923890 /nfs/dbraw/zinc/92/38/90/175923890.db2.gz UDLASVKBADAGQI-APPZFPTMSA-N 0 0 219.244 0.147 10 0 BCAERN C[C@@H](Nc1cccc(F)c1)C(=O)NC(N)=O ZINC000020307662 175933140 /nfs/dbraw/zinc/93/31/40/175933140.db2.gz YGRKLJHJQWUBNM-ZCFIWIBFSA-N 0 0 225.223 0.821 10 0 BCAERN C[C@@H](Nc1ncccc1C(N)=S)C(N)=O ZINC000035795992 175938355 /nfs/dbraw/zinc/93/83/55/175938355.db2.gz RNFPVIWQJKSMGT-RXMQYKEDSA-N 0 0 224.289 0.002 10 0 BCAERN C[C@@H](O)CNC(=O)c1cc(N)c(F)cc1F ZINC000040303426 175979045 /nfs/dbraw/zinc/97/90/45/175979045.db2.gz SWZLZYQGMRBQQK-RXMQYKEDSA-N 0 0 230.214 0.658 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cn[nH]c(=O)c1Cl ZINC000307630863 175991895 /nfs/dbraw/zinc/99/18/95/175991895.db2.gz YYSAMUVURFXXMN-RFZPGFLSSA-N 0 0 217.656 0.605 10 0 BCAERN C[C@@H](OC(=O)c1sccc1N)C(N)=O ZINC000041048184 176001750 /nfs/dbraw/zinc/00/17/50/176001750.db2.gz OBBLSZUDYZJYPI-SCSAIBSYSA-N 0 0 214.246 0.361 10 0 BCAERN C[C@@H]([C@H]1CCCO1)n1nnnc1CNC1CC1 ZINC000054746155 176011809 /nfs/dbraw/zinc/01/18/09/176011809.db2.gz ZUEUDCZCRZHGKM-WCBMZHEXSA-N 0 0 237.307 0.665 10 0 BCAERN C[C@@H]1C(=O)Nc2cc(N)ccc2[S@]1=O ZINC000076973871 176047024 /nfs/dbraw/zinc/04/70/24/176047024.db2.gz QOHZPNSROFILBO-FPHPLZIGSA-N 0 0 210.258 0.717 10 0 BCAERN C[C@@H]1C(OC2CC2)=CN=C[C@@H]1NS(C)(=O)=O ZINC000095720875 176047573 /nfs/dbraw/zinc/04/75/73/176047573.db2.gz VMCWGCBCPWEVCF-CBAPKCEASA-N 0 0 244.316 0.645 10 0 BCAERN C[C@@H]1CC(=O)N[C@H](C(=O)N2CCC[C@@H](O)C2)C1 ZINC000328774933 176055169 /nfs/dbraw/zinc/05/51/69/176055169.db2.gz SGFPQIBYJMPHCV-AEJSXWLSSA-N 0 0 240.303 0.725 10 0 BCAERN C[C@@H]1CCCC[C@H]1CNC(=O)c1nc(N)n[nH]1 ZINC000055169515 176084497 /nfs/dbraw/zinc/08/44/97/176084497.db2.gz QTBQPRROAPSIKX-SFYZADRCSA-N 0 0 237.307 0.943 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2nc(N)n[nH]2)[C@@H]1C ZINC000055169712 176096592 /nfs/dbraw/zinc/09/65/92/176096592.db2.gz YCQFDKHCPKNAKF-RNFRBKRXSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2N)C1 ZINC000020258019 176103030 /nfs/dbraw/zinc/10/30/30/176103030.db2.gz ASRRWJKFYDRPHF-NXEZZACHSA-N 0 0 247.364 0.344 10 0 BCAERN C[C@@H]1CCCN1C(=O)Cn1cc(N)cn1 ZINC000037909639 176105444 /nfs/dbraw/zinc/10/54/44/176105444.db2.gz OKZXKZIGQQXGJW-MRVPVSSYSA-N 0 0 208.265 0.476 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH2+]CCC(=O)[O-] ZINC000035386634 176114640 /nfs/dbraw/zinc/11/46/40/176114640.db2.gz NAWSJGDYHZCHPV-NXEZZACHSA-N 0 0 242.319 0.840 10 0 BCAERN C[C@@H]1CCC[C@@H](n2c(N)cc(=O)[nH]c2=O)C1 ZINC000037255938 176125807 /nfs/dbraw/zinc/12/58/07/176125807.db2.gz VHOBBGXSUNJNJM-HTQZYQBOSA-N 0 0 223.276 0.870 10 0 BCAERN C[C@@H]1CCC[C@@](C(=O)[O-])([NH+]2CCNCC2)C1 ZINC000037963250 176134302 /nfs/dbraw/zinc/13/43/02/176134302.db2.gz DYVZKSXDABQPBF-ZYHUDNBSSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@@H]1CCN(C(=O)Cn2ccc(N)n2)C1 ZINC000050468092 176156686 /nfs/dbraw/zinc/15/66/86/176156686.db2.gz HJYSQOXQLZLGPR-MRVPVSSYSA-N 0 0 208.265 0.334 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)[C@@H]2CCCOC2)C1 ZINC000334509062 176178932 /nfs/dbraw/zinc/17/89/32/176178932.db2.gz OLYCEJAXRVVZII-NXEZZACHSA-N 0 0 233.333 0.837 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](O)CC2)O1 ZINC000354987731 176219858 /nfs/dbraw/zinc/21/98/58/176219858.db2.gz RNGJVGSZWGYUBV-GMTAPVOTSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)C[C@@H](C)O1 ZINC000055176947 176265037 /nfs/dbraw/zinc/26/50/37/176265037.db2.gz LBMIRGJFVGGELZ-RNFRBKRXSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@@H]1CN(CC(=O)N(C)C)C[C@@H](C)O1 ZINC000041363415 176283328 /nfs/dbraw/zinc/28/33/28/176283328.db2.gz XECDFTZTEJIBPN-RKDXNWHRSA-N 0 0 200.282 0.184 10 0 BCAERN C[C@@H]1C[N@H+](CC(C)(C)C(=O)[O-])CCO1 ZINC000051286741 176285073 /nfs/dbraw/zinc/28/50/73/176285073.db2.gz JHFMSQJRPDSXEV-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@@H]1CN(CCC2CS(=O)(=O)C2)CCS1 ZINC000336251556 176287882 /nfs/dbraw/zinc/28/78/82/176287882.db2.gz PSODAYHYYFXYFW-SECBINFHSA-N 0 0 249.401 0.858 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N(C)CCC(N)=S ZINC000019834422 176384685 /nfs/dbraw/zinc/38/46/85/176384685.db2.gz OPCHWTMOHJBNFD-RQJHMYQMSA-N 0 0 200.307 0.777 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112658578 176431990 /nfs/dbraw/zinc/43/19/90/176431990.db2.gz ZOYFMXFTRATHQM-IWSPIJDZSA-N 0 0 220.276 0.365 10 0 BCAERN C[C@@H]1Cc2cc(N)ccc2N1S(C)(=O)=O ZINC000035207771 176449973 /nfs/dbraw/zinc/44/99/73/176449973.db2.gz DQVBKRBUKNVTCB-SSDOTTSWSA-N 0 0 226.301 0.979 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1CCSC1 ZINC000337783649 176456111 /nfs/dbraw/zinc/45/61/11/176456111.db2.gz NYPKIIWBVLIHCQ-XHNCKOQMSA-N 0 0 242.344 0.523 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC(=O)N[C@H]2C)O1 ZINC000337694471 176456182 /nfs/dbraw/zinc/45/61/82/176456182.db2.gz AHWMGHOTZWEEDA-UTINFBMNSA-N 0 0 240.303 0.337 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1ncnc2n[nH]cc21 ZINC000301857214 176481918 /nfs/dbraw/zinc/48/19/18/176481918.db2.gz BFGIRWNJAJPFKH-POYBYMJQSA-N 0 0 219.248 0.942 10 0 BCAERN C[C@@]([NH3+])(Cn1cc(Br)cn1)C(=O)[O-] ZINC000045437226 176512204 /nfs/dbraw/zinc/51/22/04/176512204.db2.gz BAZGFJIRVWZCIC-SSDOTTSWSA-N 0 0 248.080 0.448 10 0 BCAERN C[C@H](C(=O)N1CCCCCC1)n1cnc(N)n1 ZINC000037730192 176562004 /nfs/dbraw/zinc/56/20/04/176562004.db2.gz WICREKVGSANHDB-SECBINFHSA-N 0 0 237.307 0.824 10 0 BCAERN C[C@H](CO)CNC(=O)c1ccc(N)cc1 ZINC000083215355 176693519 /nfs/dbraw/zinc/69/35/19/176693519.db2.gz IUCSOLGUIILGHN-QMMMGPOBSA-N 0 0 208.261 0.627 10 0 BCAERN C[C@H](CO)Nc1nccn(C(C)(C)C)c1=O ZINC000061762910 176707628 /nfs/dbraw/zinc/70/76/28/176707628.db2.gz PLZVLUWAUJCZLC-MRVPVSSYSA-N 0 0 225.292 0.791 10 0 BCAERN C[C@H](Cc1ccco1)NC(=O)c1nc(N)n[nH]1 ZINC000055165696 176725164 /nfs/dbraw/zinc/72/51/64/176725164.db2.gz CFAYYGDUEPPDAJ-ZCFIWIBFSA-N 0 0 235.247 0.341 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCCC[C@@H]1CCC(=O)[O-] ZINC000050927062 176746878 /nfs/dbraw/zinc/74/68/78/176746878.db2.gz FJBPDQBRKZVXPH-DTWKUNHWSA-N 0 0 228.292 0.580 10 0 BCAERN C[C@H](NC(=O)c1ccco1)C(=O)Nc1cn[nH]c1 ZINC000035237469 176819765 /nfs/dbraw/zinc/81/97/65/176819765.db2.gz BIJJGHJAPXITFQ-ZETCQYMHSA-N 0 0 248.242 0.760 10 0 BCAERN C[C@H]([NH2+]CC(=O)N(C)c1ccccc1)C(=O)[O-] ZINC000035388279 176832491 /nfs/dbraw/zinc/83/24/91/176832491.db2.gz DMFXXCVPASDSBG-VIFPVBQESA-N 0 0 236.271 0.712 10 0 BCAERN C[C@H]([NH2+]CCC1OCC(C)(C)CO1)C(=O)[O-] ZINC000040977047 176841512 /nfs/dbraw/zinc/84/15/12/176841512.db2.gz ZGAOUJUEDQDKOL-QMMMGPOBSA-N 0 0 231.292 0.838 10 0 BCAERN C[C@H](NS(C)(=O)=O)c1cccc(N)c1 ZINC000037178583 176886963 /nfs/dbraw/zinc/88/69/63/176886963.db2.gz PZSLJOWPRYXCLD-ZETCQYMHSA-N 0 0 214.290 0.879 10 0 BCAERN C[C@H]([NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)[O-] ZINC000049355233 176889411 /nfs/dbraw/zinc/88/94/11/176889411.db2.gz YTLNDWCNUPQWPC-BQBZGAKWSA-N 0 0 249.270 0.980 10 0 BCAERN C[C@H](N[C@@H](C)c1nncn1C)C(=O)NC1CC1 ZINC000050419192 176891104 /nfs/dbraw/zinc/89/11/04/176891104.db2.gz RLVNDVWEALWLCZ-YUMQZZPRSA-N 0 0 237.307 0.133 10 0 BCAERN CN(Cc1nncn1C)C[C@@H]1CCC[C@@H](O)C1 ZINC000383536597 487636175 /nfs/dbraw/zinc/63/61/75/487636175.db2.gz SJKVYKMOIOVSLX-GHMZBOCLSA-N 0 0 238.335 0.798 10 0 BCAERN C[C@@H]([NH2+][C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)[O-] ZINC000049355242 176907835 /nfs/dbraw/zinc/90/78/35/176907835.db2.gz YTLNDWCNUPQWPC-NKWVEPMBSA-N 0 0 249.270 0.980 10 0 BCAERN C[C@@H]([NH2+][C@@H](C)C(=O)N1CCCC1)C(=O)[O-] ZINC000035389030 176908206 /nfs/dbraw/zinc/90/82/06/176908206.db2.gz ZSNIIUTYVNZQCJ-JGVFFNPUSA-N 0 0 214.265 0.060 10 0 BCAERN C[C@@H](N[C@@H](C)C(=O)NC(N)=O)c1ccco1 ZINC000035139226 176914891 /nfs/dbraw/zinc/91/48/91/176914891.db2.gz NMQNYRSWYPPNPM-RQJHMYQMSA-N 0 0 225.248 0.514 10 0 BCAERN C[C@H](O)CNc1ccc(S(N)(=O)=O)cc1 ZINC000035606690 176991904 /nfs/dbraw/zinc/99/19/04/176991904.db2.gz DNHUMBAWLMWDMC-ZETCQYMHSA-N 0 0 230.289 0.127 10 0 BCAERN C[C@H](O)CNc1cc2c(cc1N)OCCO2 ZINC000035600270 176992033 /nfs/dbraw/zinc/99/20/33/176992033.db2.gz VMPYNBCDDPMRBU-ZETCQYMHSA-N 0 0 224.260 0.833 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCS1)[C@H](C)O ZINC000307271843 177003843 /nfs/dbraw/zinc/00/38/43/177003843.db2.gz ISKKXNPLKNJPLQ-GJMOJQLCSA-N 0 0 203.307 0.768 10 0 BCAERN C[C@H](O)[C@@H]1CCCCN1C(=O)N1CCOCC1 ZINC000305881738 177008139 /nfs/dbraw/zinc/00/81/39/177008139.db2.gz VKBIUMHXRDDTQE-QWRGUYRKSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@H]([C@H]1CCCO1)N1C(=O)NC2(CC2)C1=O ZINC000329390688 177031594 /nfs/dbraw/zinc/03/15/94/177031594.db2.gz VAFPONJUMOAONI-HTQZYQBOSA-N 0 0 224.260 0.843 10 0 BCAERN C[C@H](c1cccc(F)c1)n1c(N)cc(=O)[nH]c1=O ZINC000049530976 177037059 /nfs/dbraw/zinc/03/70/59/177037059.db2.gz CYRILVAXXVMUHR-SSDOTTSWSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@H](c1ccccc1)N1CC(=O)NC(=O)C1 ZINC000049816636 177039243 /nfs/dbraw/zinc/03/92/43/177039243.db2.gz QTGDCKPYOLJCLC-SECBINFHSA-N 0 0 218.256 0.706 10 0 BCAERN C[C@H](c1ccsc1)n1c(N)cc(=O)[nH]c1=O ZINC000061364039 177050814 /nfs/dbraw/zinc/05/08/14/177050814.db2.gz ZUGYFLPCKXLUQA-ZCFIWIBFSA-N 0 0 237.284 0.790 10 0 BCAERN C[C@H](c1nccn1C)S(=O)(=O)NC1CC1 ZINC000095088655 177054384 /nfs/dbraw/zinc/05/43/84/177054384.db2.gz CPKUUXFYKAUKJY-SSDOTTSWSA-N 0 0 229.305 0.563 10 0 BCAERN C[C@H]1C(=O)Nc2cc(N)ccc2[S@]1=O ZINC000076973873 177060552 /nfs/dbraw/zinc/06/05/52/177060552.db2.gz QOHZPNSROFILBO-OVZGEXIGSA-N 0 0 210.258 0.717 10 0 BCAERN C[C@H]1CC(=O)N(Cc2ccnc(N)c2)C1=O ZINC000104919500 177062586 /nfs/dbraw/zinc/06/25/86/177062586.db2.gz GLJOFJNJVZFUPC-ZETCQYMHSA-N 0 0 219.244 0.559 10 0 BCAERN C[C@H]1CCCC[N@@H+]1CCC(=O)NCCC(=O)[O-] ZINC000049477672 177075476 /nfs/dbraw/zinc/07/54/76/177075476.db2.gz KRAQPVFXFSGRQB-JTQLQIEISA-N 0 0 242.319 0.842 10 0 BCAERN C[C@H]1CCCC[C@@H]1N(C)C(=O)C(=O)NCC[NH3+] ZINC000042600858 177080972 /nfs/dbraw/zinc/08/09/72/177080972.db2.gz SCKBHMUIVYUSQK-UWVGGRQHSA-N 0 0 241.335 0.098 10 0 BCAERN C[C@H]1CCCN1C(=O)Cn1cc(N)cn1 ZINC000037909640 177106573 /nfs/dbraw/zinc/10/65/73/177106573.db2.gz OKZXKZIGQQXGJW-QMMMGPOBSA-N 0 0 208.265 0.476 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1C(=O)c1nc(N)n[nH]1 ZINC000055164408 177115741 /nfs/dbraw/zinc/11/57/41/177115741.db2.gz WNQZSDIKQRXXOL-KNVOCYPGSA-N 0 0 223.280 0.790 10 0 BCAERN C[C@H]1CCC[C@](C(=O)[O-])([NH+]2CCNCC2)C1 ZINC000037963253 177143429 /nfs/dbraw/zinc/14/34/29/177143429.db2.gz DYVZKSXDABQPBF-JQWIXIFHSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)c1cc(N)c[nH]1 ZINC000036863246 177226070 /nfs/dbraw/zinc/22/60/70/177226070.db2.gz GMGWWSTVIVZSFE-SFYZADRCSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)c[nH]2)CCO1 ZINC000036860984 177226505 /nfs/dbraw/zinc/22/65/05/177226505.db2.gz WBWDZXUTXCTATJ-ZETCQYMHSA-N 0 0 209.249 0.458 10 0 BCAERN C[C@@H](O)CN1CCN(CC(F)(F)F)C[C@@H]1C ZINC000105823837 177245154 /nfs/dbraw/zinc/24/51/54/177245154.db2.gz UMJMTRGTPOVXIE-DTWKUNHWSA-N 0 0 240.269 0.936 10 0 BCAERN C[C@H]1CN(CC[C@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000062527833 177253950 /nfs/dbraw/zinc/25/39/50/177253950.db2.gz RLCBXDMODSBECS-IUCAKERBSA-N 0 0 230.308 0.288 10 0 BCAERN C[C@H]1CN(CCn2cc(N)cn2)C[C@H](C)O1 ZINC000050614578 177255435 /nfs/dbraw/zinc/25/54/35/177255435.db2.gz IFDNLNZKRZJDHP-UWVGGRQHSA-N 0 0 224.308 0.575 10 0 BCAERN C[C@H]1CN(CCn2cc(N)cn2)CCO1 ZINC000050614584 177255528 /nfs/dbraw/zinc/25/55/28/177255528.db2.gz WDFKDXFUNMCXOI-VIFPVBQESA-N 0 0 210.281 0.186 10 0 BCAERN C[C@H]1CN(Cc2csc(N)n2)CCO1 ZINC000034960599 177271212 /nfs/dbraw/zinc/27/12/12/177271212.db2.gz YUAOVZGSJBEWOH-ZETCQYMHSA-N 0 0 213.306 0.946 10 0 BCAERN C[C@H]1CN(Cc2nnsc2N)C[C@H](C)O1 ZINC000050792364 177272540 /nfs/dbraw/zinc/27/25/40/177272540.db2.gz NWLYZOFZMAMZAR-BQBZGAKWSA-N 0 0 228.321 0.730 10 0 BCAERN C[C@H]1CN(c2ccc(N)cc2C(N)=O)CCCO1 ZINC000061938656 177277186 /nfs/dbraw/zinc/27/71/86/177277186.db2.gz LZSVSCILTGAMDP-VIFPVBQESA-N 0 0 249.314 0.983 10 0 BCAERN C[C@H]1CNCCN1S(=O)(=O)c1ccn(C)c1 ZINC000054371853 177285076 /nfs/dbraw/zinc/28/50/76/177285076.db2.gz MBFHJHMPBPPSDG-VIFPVBQESA-N 0 0 243.332 0.008 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cnn2ccncc12 ZINC000329344803 177290728 /nfs/dbraw/zinc/29/07/28/177290728.db2.gz UKCRYUVRZLKHIJ-VIFPVBQESA-N 0 0 246.270 0.590 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)Cc1cnn(C)c1 ZINC000130816286 177298022 /nfs/dbraw/zinc/29/80/22/177298022.db2.gz LMVDYQBGUWGDMD-AOOOYVTPSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@@H]1CN(C(=O)c2cccnc2N)[C@@H](C)CO1 ZINC000050702931 177301540 /nfs/dbraw/zinc/30/15/40/177301540.db2.gz WSYJRCKFYWEULR-DTWKUNHWSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1C[C@H](C)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000125593202 177316104 /nfs/dbraw/zinc/31/61/04/177316104.db2.gz ISILUHIGBXWASG-HRDYMLBCSA-N 0 0 210.277 0.379 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCc1ccnn1C ZINC000076073732 177347350 /nfs/dbraw/zinc/34/73/50/177347350.db2.gz MUDHJDHFNRYKCC-CBAPKCEASA-N 0 0 208.265 0.628 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Cn1c2ccccc2[nH]c1=O ZINC000171050823 177347430 /nfs/dbraw/zinc/34/74/30/177347430.db2.gz NDLOLSRBURXCPB-WPRPVWTQSA-N 0 0 245.282 0.854 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000075523277 177348735 /nfs/dbraw/zinc/34/87/35/177348735.db2.gz AAAMKEZKOXHOOA-WPRPVWTQSA-N 0 0 248.282 0.689 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccc(N)nc1 ZINC000052302662 177349595 /nfs/dbraw/zinc/34/95/95/177349595.db2.gz HKTIYBPMAXQGTR-XPUUQOCRSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cccc(N)c1 ZINC000052271560 177350083 /nfs/dbraw/zinc/35/00/83/177350083.db2.gz DGXFOZLALWFUJS-XVKPBYJWSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1C[C@@H]1Nc1ccc(S(N)(=O)=O)cc1N ZINC000052273798 177350659 /nfs/dbraw/zinc/35/06/59/177350659.db2.gz YPUNLHHSSYHWOB-WKEGUHRASA-N 0 0 241.316 0.737 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nc2c(cnn2C)c(N)n1 ZINC000278395145 177350949 /nfs/dbraw/zinc/35/09/49/177350949.db2.gz MLKBXIHCDBOVIY-FSPLSTOPSA-N 0 0 218.264 0.766 10 0 BCAERN C[C@H]1C[C@@H]1c1ccc(CNCC(N)=O)o1 ZINC000022165497 177351997 /nfs/dbraw/zinc/35/19/97/177351997.db2.gz SLPPIIVJSODVCU-CBAPKCEASA-N 0 0 208.261 0.978 10 0 BCAERN C[C@H]1C[C@H](NC(=O)c2cc[nH]c(=O)c2)CCO1 ZINC000220138762 177367981 /nfs/dbraw/zinc/36/79/81/177367981.db2.gz QXXRREHTBTTXPE-WCBMZHEXSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CNC(=O)c1ccccc1 ZINC000076001403 177383469 /nfs/dbraw/zinc/38/34/69/177383469.db2.gz IWLRYVUEEADXMZ-GXSJLCMTSA-N 0 0 232.283 0.941 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCc1cccc(C(N)=O)c1 ZINC000075981686 177384128 /nfs/dbraw/zinc/38/41/28/177384128.db2.gz OKQHKZFQMQYVCP-GZMMTYOYSA-N 0 0 247.298 0.993 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(=O)n(C)c1 ZINC000075513703 177385109 /nfs/dbraw/zinc/38/51/09/177385109.db2.gz ANUYHWJBKMWHER-IONNQARKSA-N 0 0 206.245 0.524 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccc(O)c(N)c1 ZINC000052271659 177386330 /nfs/dbraw/zinc/38/63/30/177386330.db2.gz KNBUJDHSOWQTHV-IMTBSYHQSA-N 0 0 242.300 0.661 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccon1 ZINC000281684579 177393049 /nfs/dbraw/zinc/39/30/49/177393049.db2.gz DLOZLCDKQTXKES-RQJHMYQMSA-N 0 0 223.232 0.072 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)CC1CCC1 ZINC000336583165 177393051 /nfs/dbraw/zinc/39/30/51/177393051.db2.gz AWYXHWMKIQDYIZ-PSASIEDQSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)Cc1ccncc1 ZINC000356283407 177393083 /nfs/dbraw/zinc/39/30/83/177393083.db2.gz NQYJTJFDNPKEJG-KOLCDFICSA-N 0 0 247.298 0.407 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CC=CC1 ZINC000282169767 177393243 /nfs/dbraw/zinc/39/32/43/177393243.db2.gz QSRVPVNQVFDPMQ-PSASIEDQSA-N 0 0 222.288 0.736 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ncccc1O ZINC000282237256 177393572 /nfs/dbraw/zinc/39/35/72/177393572.db2.gz ROQCTILJDJUMMR-SFYZADRCSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1OCCN[C@H]1c1nc(C2CC2)no1 ZINC000299805219 177399833 /nfs/dbraw/zinc/39/98/33/177399833.db2.gz DBDGLMZKSWJLSE-HTRCEHHLSA-N 0 0 209.249 0.996 10 0 BCAERN C[C@](NC(=O)[C@@]1(C)CC[NH2+]C1)(C(=O)[O-])C1CC1 ZINC000062898194 177456020 /nfs/dbraw/zinc/45/60/20/177456020.db2.gz MEQFLLIKJFCQMS-NWDGAFQWSA-N 0 0 240.303 0.356 10 0 BCAERN C[S@@](=O)CC(=O)Nc1ccc(F)c(N)c1 ZINC000040971972 177490530 /nfs/dbraw/zinc/49/05/30/177490530.db2.gz NXIOVCYATCBHRU-HNNXBMFYSA-N 0 0 230.264 0.725 10 0 BCAERN Cc1c(Cl)cnc2[nH]c(=O)c(=O)[nH]c12 ZINC000026665076 177603865 /nfs/dbraw/zinc/60/38/65/177603865.db2.gz DSEFKRFEJDNAGA-UHFFFAOYSA-N 0 0 211.608 0.986 10 0 BCAERN CCc1nnc(CN2C[C@H](C)O[C@@H](C)C2)n1C ZINC000195006768 224896846 /nfs/dbraw/zinc/89/68/46/224896846.db2.gz WSQFYPZGBZMPFE-UWVGGRQHSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@H](C(=O)N1C[C@H](C)C[C@H](O)C1)n1cccn1 ZINC000401727397 225227819 /nfs/dbraw/zinc/22/78/19/225227819.db2.gz BDVKHJWOSNMKRU-MXWKQRLJSA-N 0 0 237.303 0.673 10 0 BCAERN C[C@@H](C(=O)N1C[C@H](C)C[C@H](O)C1)n1cccn1 ZINC000401727399 225228366 /nfs/dbraw/zinc/22/83/66/225228366.db2.gz BDVKHJWOSNMKRU-VWYCJHECSA-N 0 0 237.303 0.673 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCO2)C1 ZINC000401556298 226359488 /nfs/dbraw/zinc/35/94/88/226359488.db2.gz VWDATIACDNFLGQ-OPRDCNLKSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2ccc(=O)[nH]c2)C1 ZINC000401739440 226361947 /nfs/dbraw/zinc/36/19/47/226361947.db2.gz ILLYJWRUIHBXSZ-WPRPVWTQSA-N 0 0 236.271 0.630 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@H]2CCSC2)C1 ZINC000401893463 226362822 /nfs/dbraw/zinc/36/28/22/226362822.db2.gz IHEWXHMEHZCNFG-OPRDCNLKSA-N 0 0 229.345 0.969 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401917125 226363098 /nfs/dbraw/zinc/36/30/98/226363098.db2.gz UORZZRYDZQANRB-CHWFTXMASA-N 0 0 227.304 0.641 10 0 BCAERN COC[C@H](C)CC(=O)NCC1CC(O)C1 ZINC000087436605 487657362 /nfs/dbraw/zinc/65/73/62/487657362.db2.gz QAXWFBFWYKYWOQ-XNWIYYODSA-N 0 0 215.293 0.546 10 0 BCAERN COCCCC(=O)NCC1CC(O)C1 ZINC000087436606 487657291 /nfs/dbraw/zinc/65/72/91/487657291.db2.gz OSLUHASUMCJARG-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN CC(C)[C@H](C)NC(=O)c1cnc(N)cn1 ZINC000228567960 487675991 /nfs/dbraw/zinc/67/59/91/487675991.db2.gz QVMTUDRFOCAASQ-ZETCQYMHSA-N 0 0 208.265 0.833 10 0 BCAERN C[C@@H](NC(=O)c1cnc(N)cn1)C1CC1 ZINC000228568739 487678962 /nfs/dbraw/zinc/67/89/62/487678962.db2.gz IMVBCYNOOUKJJR-ZCFIWIBFSA-N 0 0 206.249 0.587 10 0 BCAERN C[C@]1(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CCC[NH2+]C1 ZINC000383947411 487682335 /nfs/dbraw/zinc/68/23/35/487682335.db2.gz GEUNFSOGYIMYAL-LNLATYFQSA-N 0 0 240.303 0.213 10 0 BCAERN COCCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398685762 262766131 /nfs/dbraw/zinc/76/61/31/262766131.db2.gz AXPSHGISYZMKDX-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)[C@@H](C)[C@H]1C ZINC000399632109 262842429 /nfs/dbraw/zinc/84/24/29/262842429.db2.gz VCQZQRBNHDFTQT-KATARQTJSA-N 0 0 224.304 0.625 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cccnn1 ZINC000528689196 262966206 /nfs/dbraw/zinc/96/62/06/262966206.db2.gz UGFQDOKLUYBRJB-WPRPVWTQSA-N 0 0 221.260 0.367 10 0 BCAERN CCN1C(=O)N[C@@](CC)(COC)C1=O ZINC000328518481 487700995 /nfs/dbraw/zinc/70/09/95/487700995.db2.gz FVIJCUAXFRLJKW-VIFPVBQESA-N 0 0 200.238 0.353 10 0 BCAERN COCCS(=O)(=O)N1CCCC[C@H]1C(C)=O ZINC000082645281 487703457 /nfs/dbraw/zinc/70/34/57/487703457.db2.gz MVEONGNJSGNPMM-JTQLQIEISA-N 0 0 249.332 0.406 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[NH2+][C@@H]1C ZINC000384339403 487709866 /nfs/dbraw/zinc/70/98/66/487709866.db2.gz CCLIGWWUXNBECX-KXUCPTDWSA-N 0 0 242.319 0.696 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCC[NH2+][C@@H]1C ZINC000384339406 487710082 /nfs/dbraw/zinc/71/00/82/487710082.db2.gz CCLIGWWUXNBECX-OPRDCNLKSA-N 0 0 242.319 0.696 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[NH2+][C@@H]1C ZINC000384456265 487716502 /nfs/dbraw/zinc/71/65/02/487716502.db2.gz JGCLTIQHVCTRQM-ZJUUUORDSA-N 0 0 242.319 0.696 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384493372 487719772 /nfs/dbraw/zinc/71/97/72/487719772.db2.gz UVEARPCFQHGSKP-GUBZILKMSA-N 0 0 242.319 0.744 10 0 BCAERN CN(C)C(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250339475 487729618 /nfs/dbraw/zinc/72/96/18/487729618.db2.gz KHROGGJWMYPTBA-ILWJIGKKSA-N 0 0 224.304 0.627 10 0 BCAERN CC(C)OC[C@@H](O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000250594756 487735271 /nfs/dbraw/zinc/73/52/71/487735271.db2.gz YBNZNVWVUDDBHJ-CMPLNLGQSA-N 0 0 245.319 0.711 10 0 BCAERN C[C@H](Cc1ccccn1)NC(=O)[C@@H]1COCCN1 ZINC000655498716 487736385 /nfs/dbraw/zinc/73/63/85/487736385.db2.gz FMVYTAPYGWHFRF-PWSUYJOCSA-N 0 0 249.314 0.117 10 0 BCAERN C[C@H](CS(C)(=O)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251003735 487745782 /nfs/dbraw/zinc/74/57/82/487745782.db2.gz QQQQQMIBBDZDMM-DOLQZWNJSA-N 0 0 245.344 0.582 10 0 BCAERN Cc1c[nH]nc1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385012607 487760680 /nfs/dbraw/zinc/76/06/80/487760680.db2.gz NNRNFWHBGGEURT-DTWKUNHWSA-N 0 0 223.276 0.704 10 0 BCAERN C[C@H](CNC(=O)[C@H]1COCCN1)C1CC1 ZINC000158004604 487764219 /nfs/dbraw/zinc/76/42/19/487764219.db2.gz WVMGOEZUJYRIDE-PSASIEDQSA-N 0 0 212.293 0.137 10 0 BCAERN Cc1ncc(CN2CCOC[C@@H]2CO)s1 ZINC000159301271 487772054 /nfs/dbraw/zinc/77/20/54/487772054.db2.gz PYIQVJCWLTYQLS-VIFPVBQESA-N 0 0 228.317 0.645 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CC[C@@H](C2CC2)[NH2+]1 ZINC000407359282 487779200 /nfs/dbraw/zinc/77/92/00/487779200.db2.gz PNEUVHWMGQILLA-JEZHCXPESA-N 0 0 240.303 0.449 10 0 BCAERN c1coc(-c2noc([C@@H]3COCCN3)n2)c1 ZINC000083019125 487787624 /nfs/dbraw/zinc/78/76/24/487787624.db2.gz XEAVJTKZDCQTRD-ZETCQYMHSA-N 0 0 221.216 0.991 10 0 BCAERN O=C(NCCOCCF)[C@H]1CC(F)(F)CN1 ZINC000663003662 487803536 /nfs/dbraw/zinc/80/35/36/487803536.db2.gz MPJUEKIJJJHVSE-SSDOTTSWSA-N 0 0 240.225 0.086 10 0 BCAERN CC(F)(F)CCC(=O)N1CCO[C@H](CO)C1 ZINC000676214379 487822270 /nfs/dbraw/zinc/82/22/70/487822270.db2.gz WJNBEYKCGHYLAI-QMMMGPOBSA-N 0 0 237.246 0.642 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000089460953 487823118 /nfs/dbraw/zinc/82/31/18/487823118.db2.gz UWTCYDDGOXLRMR-VHSXEESVSA-N 0 0 242.319 0.685 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@H]1CCC[C@@H]1C[NH3+] ZINC000089460950 487823183 /nfs/dbraw/zinc/82/31/83/487823183.db2.gz UWTCYDDGOXLRMR-NXEZZACHSA-N 0 0 242.319 0.685 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCS[C@@H]2C)CCOC1 ZINC000401792621 487832092 /nfs/dbraw/zinc/83/20/92/487832092.db2.gz IVAQVCFTUDTHPH-WCABBAIRSA-N 0 0 245.344 0.802 10 0 BCAERN CC1(NC(=O)[C@@H]2CNC(=O)C2)CC=CC1 ZINC000654008077 487848651 /nfs/dbraw/zinc/84/86/51/487848651.db2.gz VHGWAWHLKFPZQI-QMMMGPOBSA-N 0 0 208.261 0.347 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCCO1 ZINC000676471615 487852117 /nfs/dbraw/zinc/85/21/17/487852117.db2.gz QPZVABVVBJFQTO-MXWKQRLJSA-N 0 0 227.304 0.975 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCCO1 ZINC000676471617 487852513 /nfs/dbraw/zinc/85/25/13/487852513.db2.gz QPZVABVVBJFQTO-VWYCJHECSA-N 0 0 227.304 0.975 10 0 BCAERN CCOC(=O)/C=C/CN1CCOC[C@H]1C ZINC000087415896 640887717 /nfs/dbraw/zinc/88/77/17/640887717.db2.gz XASBVNZOBCTBOP-ORAHPGNNSA-N 0 0 213.277 0.826 10 0 BCAERN Nc1ccc(C(=O)NCC[C@@H]2CCCO2)nc1 ZINC000156821915 487874647 /nfs/dbraw/zinc/87/46/47/487874647.db2.gz IOUZVWSWVOYBTK-JTQLQIEISA-N 0 0 235.287 0.963 10 0 BCAERN Cn1ccc(CC(=O)N[C@@H]2CCC[C@H](O)C2)n1 ZINC000679880850 487919685 /nfs/dbraw/zinc/91/96/85/487919685.db2.gz ABJFJIMNBFZZNI-KOLCDFICSA-N 0 0 237.303 0.382 10 0 BCAERN Cc1noc2ncnc(N[C@@H]3C[C@H]3CO)c12 ZINC000381586150 487932059 /nfs/dbraw/zinc/93/20/59/487932059.db2.gz HPOLVXCXLFWEQL-NKWVEPMBSA-N 0 0 220.232 0.719 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1COCCN1)C1CC1 ZINC000158004323 487933517 /nfs/dbraw/zinc/93/35/17/487933517.db2.gz WVMGOEZUJYRIDE-SCZZXKLOSA-N 0 0 212.293 0.137 10 0 BCAERN O=S(=O)(N[C@H]1CCC[C@@H](O)C1)N1CCCC1 ZINC000676845349 487936186 /nfs/dbraw/zinc/93/61/86/487936186.db2.gz LDXSURLOBXWUTN-VHSXEESVSA-N 0 0 248.348 0.220 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000676844627 487936552 /nfs/dbraw/zinc/93/65/52/487936552.db2.gz BZJDTDDUQVTHCH-ZJUUUORDSA-N 0 0 235.349 0.865 10 0 BCAERN O=S(=O)(CC1CC1)N[C@@H]1CCC[C@H](O)C1 ZINC000676845346 487936387 /nfs/dbraw/zinc/93/63/87/487936387.db2.gz LCOZOJKMDJZKCF-ZJUUUORDSA-N 0 0 233.333 0.619 10 0 BCAERN Cc1c[nH]nc1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000385012605 487939755 /nfs/dbraw/zinc/93/97/55/487939755.db2.gz NNRNFWHBGGEURT-BDAKNGLRSA-N 0 0 223.276 0.704 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)c2ccc(N)nc2)CC1 ZINC000235279226 487939785 /nfs/dbraw/zinc/93/97/85/487939785.db2.gz ZDUMNYXIZYPVCQ-SECBINFHSA-N 0 0 249.314 0.897 10 0 BCAERN CN(Cc1cccs1)C(=O)[C@@H]1COCCN1 ZINC000083872464 487955302 /nfs/dbraw/zinc/95/53/02/487955302.db2.gz WCVPYLMKJNVNCD-JTQLQIEISA-N 0 0 240.328 0.695 10 0 BCAERN CC(=O)NC1CN(S(=O)(=O)CCC(C)C)C1 ZINC000188560884 323091353 /nfs/dbraw/zinc/09/13/53/323091353.db2.gz NDRODMRCXURHOX-UHFFFAOYSA-N 0 0 248.348 0.183 10 0 BCAERN CC1CC(C(=O)N2C[C@@H](C)O[C@@H](CO)C2)C1 ZINC000527304970 323096946 /nfs/dbraw/zinc/09/69/46/323096946.db2.gz SDXXMEDCNAIHKB-VGRIYTJTSA-N 0 0 227.304 0.641 10 0 BCAERN O=C(Nc1ccccc1F)[C@@H]1CNC(=O)C1 ZINC000110341513 323116648 /nfs/dbraw/zinc/11/66/48/323116648.db2.gz INPODUTUADBXQV-ZETCQYMHSA-N 0 0 222.219 0.900 10 0 BCAERN O=C(Nc1cccc(F)c1)[C@H]1CNC(=O)C1 ZINC000110341239 323116676 /nfs/dbraw/zinc/11/66/76/323116676.db2.gz RPQZFHOMGJNSOL-SSDOTTSWSA-N 0 0 222.219 0.900 10 0 BCAERN C[C@@H]1CCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110343166 323116696 /nfs/dbraw/zinc/11/66/96/323116696.db2.gz RIQKENZROLEFNH-BDAKNGLRSA-N 0 0 210.277 0.524 10 0 BCAERN CN(C)c1ccccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110351704 323116803 /nfs/dbraw/zinc/11/68/03/323116803.db2.gz KEZZQXNRXINQOD-VIFPVBQESA-N 0 0 247.298 0.827 10 0 BCAERN O=C(NCCc1ccsc1)[C@H]1CNC(=O)C1 ZINC000110351997 323116907 /nfs/dbraw/zinc/11/69/07/323116907.db2.gz KSPRKGUBSZBOSU-SECBINFHSA-N 0 0 238.312 0.543 10 0 BCAERN O=C(NC[C@@H]1CC=CCC1)[C@H]1CNC(=O)C1 ZINC000110356456 323116978 /nfs/dbraw/zinc/11/69/78/323116978.db2.gz DDGKKZMNXWBSAL-NXEZZACHSA-N 0 0 222.288 0.595 10 0 BCAERN Cc1noc(C)c1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110356374 323117005 /nfs/dbraw/zinc/11/70/05/323117005.db2.gz LORCBIWWRVNXCZ-QMMMGPOBSA-N 0 0 237.259 0.044 10 0 BCAERN CC(C)N(CC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110352846 323117057 /nfs/dbraw/zinc/11/70/57/323117057.db2.gz AYEIWZSAQPEFFH-JTQLQIEISA-N 0 0 224.304 0.770 10 0 BCAERN Cc1cc(CN(C)C(=O)[C@H]2CNC(=O)C2)no1 ZINC000110359716 323117108 /nfs/dbraw/zinc/11/71/08/323117108.db2.gz DVOUOWBLHLPFLX-MRVPVSSYSA-N 0 0 237.259 0.078 10 0 BCAERN Cc1ccnc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110360396 323117151 /nfs/dbraw/zinc/11/71/51/323117151.db2.gz PUHAUEXARPJGRT-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1occc1CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110361703 323117703 /nfs/dbraw/zinc/11/77/03/323117703.db2.gz FVMHFMATPJAYDO-SNVBAGLBSA-N 0 0 236.271 0.683 10 0 BCAERN Cc1occc1CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361707 323117727 /nfs/dbraw/zinc/11/77/27/323117727.db2.gz FVMHFMATPJAYDO-JTQLQIEISA-N 0 0 236.271 0.683 10 0 BCAERN CO[C@]1(C(=O)N2C3CCC2CC3)CCOC1 ZINC000401799152 323123969 /nfs/dbraw/zinc/12/39/69/323123969.db2.gz MDZRASVGHFKEOP-RTYFJBAXSA-N 0 0 225.288 0.945 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@@H]1CNC(=O)C1 ZINC000403260385 323132840 /nfs/dbraw/zinc/13/28/40/323132840.db2.gz XLGAFPOXJUHGDF-ZNSHCXBVSA-N 0 0 236.315 0.675 10 0 BCAERN Cc1cc(N2C[C@H](O)CC[C@@H]2C)n2ncnc2n1 ZINC000399258163 323202206 /nfs/dbraw/zinc/20/22/06/323202206.db2.gz NCVBYDLLGDPUSW-VHSXEESVSA-N 0 0 247.302 0.782 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)[C@H]1C ZINC000116291363 323204324 /nfs/dbraw/zinc/20/43/24/323204324.db2.gz TWFXJCHUBMADHS-KXUCPTDWSA-N 0 0 224.304 0.770 10 0 BCAERN CC1CC(C(=O)NC[C@@](C)(O)C[NH+](C)C)C1 ZINC000532790061 323297966 /nfs/dbraw/zinc/29/79/66/323297966.db2.gz DYTXYKIDGLEXPF-RTYFJBAXSA-N 0 0 228.336 0.461 10 0 BCAERN Cn1cnc2c1ncnc2NCC1CC(O)C1 ZINC000528218666 323783297 /nfs/dbraw/zinc/78/32/97/323783297.db2.gz RQLGWDGDPTYKEO-UHFFFAOYSA-N 0 0 233.275 0.546 10 0 BCAERN COC(=O)N1CCN(C(=O)n2ccnc2)CC1 ZINC000108280542 323863319 /nfs/dbraw/zinc/86/33/19/323863319.db2.gz BCILLSQGDSVCRN-UHFFFAOYSA-N 0 0 238.247 0.235 10 0 BCAERN CCC[C@@H](C)NC(=O)N1CC(NC(C)=O)C1 ZINC000682428592 487960823 /nfs/dbraw/zinc/96/08/23/487960823.db2.gz ZOOQSMANFLSRPD-MRVPVSSYSA-N 0 0 227.308 0.705 10 0 BCAERN CC(=O)OCCn1ncc(Br)n1 ZINC000536959087 323923054 /nfs/dbraw/zinc/92/30/54/323923054.db2.gz OKUYFQAZXBBYDO-UHFFFAOYSA-N 0 0 234.053 0.604 10 0 BCAERN O=S1(=O)CC[C@@]2(c3ccccn3)O[C@H]2C1 ZINC000536959382 323970995 /nfs/dbraw/zinc/97/09/95/323970995.db2.gz JPTAOSHAPUTMQZ-UWVGGRQHSA-N 0 0 225.269 0.494 10 0 BCAERN C[C@@H]1CN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)C[C@H](C)O1 ZINC000536959353 323971124 /nfs/dbraw/zinc/97/11/24/323971124.db2.gz MRNIUSOGCHSBDX-VLEAKVRGSA-N 0 0 242.319 0.158 10 0 BCAERN C[C@@H]1CN([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)C[C@H](C)O1 ZINC000536959344 323971280 /nfs/dbraw/zinc/97/12/80/323971280.db2.gz MRNIUSOGCHSBDX-LMLFDSFASA-N 0 0 242.319 0.158 10 0 BCAERN C[C@@H]1CN[C@@H](c2ccc(C=O)cc2)C(=O)N1 ZINC000536959553 323972030 /nfs/dbraw/zinc/97/20/30/323972030.db2.gz KHCBYRCXFMTEID-KCJUWKMLSA-N 0 0 218.256 0.648 10 0 BCAERN COC[C@](C)(ON)C(=O)OC(C)(C)C ZINC000536960028 323972788 /nfs/dbraw/zinc/97/27/88/323972788.db2.gz MSZVJZGUEADHDP-VIFPVBQESA-N 0 0 205.254 0.624 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1cccnc1 ZINC000536959879 323972965 /nfs/dbraw/zinc/97/29/65/323972965.db2.gz LKVCXDBLOSRPFL-UWVGGRQHSA-N 0 0 238.287 0.784 10 0 BCAERN CC[C@@](C)(OC)C(=O)NCC1CC(O)C1 ZINC000233983770 324113713 /nfs/dbraw/zinc/11/37/13/324113713.db2.gz ZVNMFMQSXDBPBE-NWGYLPEXSA-N 0 0 215.293 0.689 10 0 BCAERN COC(=O)C=C1N[C@@H]2CCCC[C@H]2NC1=O ZINC000254844749 324191647 /nfs/dbraw/zinc/19/16/47/324191647.db2.gz PUHJBOPVEDEGAS-KCLFSUMYSA-N 0 0 224.260 0.074 10 0 BCAERN O=C(Nc1ccccc1F)[C@H]1COC(=O)N1 ZINC000062635617 324213461 /nfs/dbraw/zinc/21/34/61/324213461.db2.gz LCXIDMIJOUIDLG-MRVPVSSYSA-N 0 0 224.191 0.873 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000529516704 324321289 /nfs/dbraw/zinc/32/12/89/324321289.db2.gz ILBGSHFFRKIEOD-JDDHQFAOSA-N 0 0 240.303 0.051 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)NC1CC(CO)C1 ZINC000529525464 324324192 /nfs/dbraw/zinc/32/41/92/324324192.db2.gz JFZSTZPULDNUQG-QOWIUPAFSA-N 0 0 241.331 0.933 10 0 BCAERN CCO[C@@H]1C[C@H]1C(=O)NCC1CC(O)C1 ZINC000530091947 324463697 /nfs/dbraw/zinc/46/36/97/324463697.db2.gz XXBTZHBFXLOIMX-YDYPAMBWSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@]1(C(=O)NCC2CC(O)C2)CCOC1 ZINC000530091289 324468365 /nfs/dbraw/zinc/46/83/65/324468365.db2.gz YDRSZNJEZMCLBV-NWGYLPEXSA-N 0 0 213.277 0.300 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000126122824 324680523 /nfs/dbraw/zinc/68/05/23/324680523.db2.gz ZOMQNYKSFHXEGP-UTINFBMNSA-N 0 0 247.360 0.783 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc(F)cn1 ZINC000130000821 325002477 /nfs/dbraw/zinc/00/24/77/325002477.db2.gz MEISFTYIMSEJKW-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN COC[C@@H](C)C(=O)NC1(C)CCOCC1 ZINC000130063612 325009246 /nfs/dbraw/zinc/00/92/46/325009246.db2.gz VRZWSIUFJISHHL-SECBINFHSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@@H](CCO)C2)CCOC1 ZINC000543582321 325095230 /nfs/dbraw/zinc/09/52/30/325095230.db2.gz QHXFKFINZRJGKH-CMPLNLGQSA-N 0 0 227.304 0.644 10 0 BCAERN COC(=O)NCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130993678 325106802 /nfs/dbraw/zinc/10/68/02/325106802.db2.gz SJXBBXAUXVVPDL-DTORHVGOSA-N 0 0 244.291 0.368 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2(C)CC2)C[C@H]1C ZINC000131299122 325135778 /nfs/dbraw/zinc/13/57/78/325135778.db2.gz YBVXNBNUEPPAFW-GHMZBOCLSA-N 0 0 240.347 0.700 10 0 BCAERN CC[C@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000131483207 325155626 /nfs/dbraw/zinc/15/56/26/325155626.db2.gz GUSWYPDMBDEDIA-IUCAKERBSA-N 0 0 210.277 0.381 10 0 BCAERN C[C@@H](CNC(=O)c1ccc[nH]1)N1CCOCC1 ZINC000073771507 325212164 /nfs/dbraw/zinc/21/21/64/325212164.db2.gz OZGMQJAYXUPCPM-JTQLQIEISA-N 0 0 237.303 0.465 10 0 BCAERN C[C@H](CNC(=O)c1ccc[nH]1)N1CCOCC1 ZINC000073771508 325212462 /nfs/dbraw/zinc/21/24/62/325212462.db2.gz OZGMQJAYXUPCPM-SNVBAGLBSA-N 0 0 237.303 0.465 10 0 BCAERN CCn1ccnc1Cn1nc2ccccn2c1=O ZINC000134217877 325349320 /nfs/dbraw/zinc/34/93/20/325349320.db2.gz LSZAQMBVZJCQPQ-UHFFFAOYSA-N 0 0 243.270 0.761 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1nnsc1Cl ZINC000547788961 325398447 /nfs/dbraw/zinc/39/84/47/325398447.db2.gz JFRXZSCOSQOCGS-RITPCOANSA-N 0 0 249.723 0.119 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@](C)(O)C1 ZINC000252728059 325692975 /nfs/dbraw/zinc/69/29/75/325692975.db2.gz XLYVTMAZMRECNM-SCVCMEIPSA-N 0 0 227.304 0.785 10 0 BCAERN O=C(CSC[C@H](O)CO)Nc1ccncc1 ZINC000154427922 326143687 /nfs/dbraw/zinc/14/36/87/326143687.db2.gz TULRCQAPQSVCQP-SECBINFHSA-N 0 0 242.300 0.107 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000154458665 326145354 /nfs/dbraw/zinc/14/53/54/326145354.db2.gz JYNGJGWJPHYBDZ-BDAKNGLRSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2cccn(C)c2=O)O1 ZINC000154480853 326145669 /nfs/dbraw/zinc/14/56/69/326145669.db2.gz AFCGJPBUQHKYAR-SCZZXKLOSA-N 0 0 236.271 0.891 10 0 BCAERN COC(=O)CCCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000155988023 326216460 /nfs/dbraw/zinc/21/64/60/326216460.db2.gz NHVLRDDGELPMDK-WCBMZHEXSA-N 0 0 229.276 0.481 10 0 BCAERN CCc1cnc(CN[C@H]2CCC(=O)N[C@H]2C)o1 ZINC000568379296 326351131 /nfs/dbraw/zinc/35/11/31/326351131.db2.gz DDHYILRTLKDUJF-WPRPVWTQSA-N 0 0 237.303 0.994 10 0 BCAERN C[C@@H](O)[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 ZINC000163559933 326403376 /nfs/dbraw/zinc/40/33/76/326403376.db2.gz RHLMCBVUSQRYFN-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN COc1c(N)ncnc1N1C[C@H](C)O[C@@H](C)C1 ZINC000134807908 487999578 /nfs/dbraw/zinc/99/95/78/487999578.db2.gz KBTJJNCSCXXRSR-YUMQZZPRSA-N 0 0 238.291 0.681 10 0 BCAERN CN(C)[C@H]1CC[N@@H+]([C@H](C(=O)[O-])C2CC2)C1 ZINC000084094819 488003158 /nfs/dbraw/zinc/00/31/58/488003158.db2.gz WUZBKWKFSJPMMF-UWVGGRQHSA-N 0 0 212.293 0.486 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1[C@@H]2COC[C@@H]21 ZINC000666621203 488005303 /nfs/dbraw/zinc/00/53/03/488005303.db2.gz HPMZJEGKIXASOV-XXFSISAASA-N 0 0 225.288 0.299 10 0 BCAERN COC(=O)N1[C@@H]2[C@H]3C[C@H]3[C@@H]2N1C(=O)OC ZINC000584659128 488021083 /nfs/dbraw/zinc/02/10/83/488021083.db2.gz YMPWQCQGIDOYNM-RNGGSSJXSA-N 0 0 212.205 0.439 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C1CCC1 ZINC000074774801 488022041 /nfs/dbraw/zinc/02/20/41/488022041.db2.gz SNCHIZKMLPLHER-NSHDSACASA-N 0 0 226.320 0.576 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc(N)nc2)c1 ZINC000235944260 488032178 /nfs/dbraw/zinc/03/21/78/488032178.db2.gz XSFQKPOABXKNKW-UHFFFAOYSA-N 0 0 245.286 0.599 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1CCSC1 ZINC000084447198 488052615 /nfs/dbraw/zinc/05/26/15/488052615.db2.gz UNMLRARYYZYDRN-QJAFJHJLSA-N 0 0 215.318 0.627 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N(CC(=O)[O-])CC1CC1 ZINC000136419195 488102716 /nfs/dbraw/zinc/10/27/16/488102716.db2.gz INVNVHGZQSVNGD-JTQLQIEISA-N 0 0 242.319 0.683 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393497926 488117407 /nfs/dbraw/zinc/11/74/07/488117407.db2.gz IQJIFEXQXRDUFR-LURQLKTLSA-N 0 0 210.277 0.426 10 0 BCAERN CCCN(C(=O)[C@@H]1C[C@H]1C(=O)[O-])[C@H]1CC[NH2+]C1 ZINC000310544074 488130117 /nfs/dbraw/zinc/13/01/17/488130117.db2.gz DDKALHAEKGQQTQ-IVZWLZJFSA-N 0 0 240.303 0.308 10 0 BCAERN CCCCNC(=O)N1CC(CC(N)=O)C1 ZINC000382381389 487540680 /nfs/dbraw/zinc/54/06/80/487540680.db2.gz PEIXYPOHONHLOV-UHFFFAOYSA-N 0 0 213.281 0.303 10 0 BCAERN Cn1nccc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000673903749 487473614 /nfs/dbraw/zinc/47/36/14/487473614.db2.gz AJBYDHFCWJFEFB-DTWKUNHWSA-N 0 0 223.276 0.453 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000673909950 487476573 /nfs/dbraw/zinc/47/65/73/487476573.db2.gz WSKVSUYGRNATIU-ZJUUUORDSA-N 0 0 237.303 0.762 10 0 BCAERN O=C(CCn1ccnc1)N[C@H]1CCC[C@@H](O)C1 ZINC000673908792 487476612 /nfs/dbraw/zinc/47/66/12/487476612.db2.gz QRXTXXXOTWIYPL-WDEREUQCSA-N 0 0 237.303 0.693 10 0 BCAERN O=C(C[C@@H]1CCOC1)N[C@H]1CCC[C@H](O)C1 ZINC000673909434 487476785 /nfs/dbraw/zinc/47/67/85/487476785.db2.gz TWXZZSAOIVSNCB-DCAQKATOSA-N 0 0 227.304 0.833 10 0 BCAERN O=S1(=O)CCN(C[C@H]2CCC[C@H](O)C2)CC1 ZINC000227726668 487494558 /nfs/dbraw/zinc/49/45/58/487494558.db2.gz KZLHKNFRUHFQAI-QWRGUYRKSA-N 0 0 247.360 0.268 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ccc(C)nn2)C1 ZINC000381588957 487514369 /nfs/dbraw/zinc/51/43/69/487514369.db2.gz COLZMBWZHGKVLQ-UWVGGRQHSA-N 0 0 223.276 0.371 10 0 BCAERN Nc1ccc2c(c1)CC[C@H]2NC(=O)c1nnc[nH]1 ZINC000094092299 487514448 /nfs/dbraw/zinc/51/44/48/487514448.db2.gz BPKHCHLURRXRKW-SNVBAGLBSA-N 0 0 243.270 0.804 10 0 BCAERN CC(C)(C)CCCNC(=O)[C@@H](N)CC(N)=O ZINC000313469158 487525379 /nfs/dbraw/zinc/52/53/79/487525379.db2.gz FZISXZULOCBBJG-QMMMGPOBSA-N 0 0 229.324 0.132 10 0 BCAERN O=C(CCOCC(F)F)NCC1CC(O)C1 ZINC000232335431 487559850 /nfs/dbraw/zinc/55/98/50/487559850.db2.gz YGTYTMFEZWXYLD-UHFFFAOYSA-N 0 0 237.246 0.545 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccnnc1 ZINC000677752337 488117528 /nfs/dbraw/zinc/11/75/28/488117528.db2.gz VBRPYXUVMKUDPE-NXEZZACHSA-N 0 0 221.260 0.510 10 0 BCAERN CC(C)[C@@H](NC(=O)Cc1cccc(N)c1)C(N)=O ZINC000231032218 488179905 /nfs/dbraw/zinc/17/99/05/488179905.db2.gz ZAWATKJDPZJPLL-GFCCVEGCSA-N 0 0 249.314 0.437 10 0 BCAERN CCn1ccnc(N[C@H]2CCC[C@@H](O)C2)c1=O ZINC000678610988 488272476 /nfs/dbraw/zinc/27/24/76/488272476.db2.gz JMADZRMNIPGELH-VHSXEESVSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc(N[C@@H]2CCC[C@H](O)C2)c1=O ZINC000678610989 488272570 /nfs/dbraw/zinc/27/25/70/488272570.db2.gz JMADZRMNIPGELH-ZJUUUORDSA-N 0 0 237.303 0.979 10 0 BCAERN CO[C@H](C(=O)N[C@H]1CCC[C@@H](O)C1)C1CC1 ZINC000684261453 488283494 /nfs/dbraw/zinc/28/34/94/488283494.db2.gz YVJSEOIENCTGKO-AXFHLTTASA-N 0 0 227.304 0.831 10 0 BCAERN COC[C@@H](CO)NC(=O)C1CC(C)C1 ZINC000684506497 488323355 /nfs/dbraw/zinc/32/33/55/488323355.db2.gz LFJLEECGOYOIKK-AMDVSUOASA-N 0 0 201.266 0.156 10 0 BCAERN COC(=O)[C@@H](C[C@H]1CCCC1=O)NC(C)=O ZINC000039424829 490089729 /nfs/dbraw/zinc/08/97/29/490089729.db2.gz XUKJQVOYXYEVSK-RKDXNWHRSA-N 0 0 227.260 0.423 10 0 BCAERN CCN(CC(F)(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000110351942 490105241 /nfs/dbraw/zinc/10/52/41/490105241.db2.gz FQZBYWWXTBTUGG-LURJTMIESA-N 0 0 238.209 0.533 10 0 BCAERN CCCCN(C(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000110356432 490105275 /nfs/dbraw/zinc/10/52/75/490105275.db2.gz FOOKUEAONHUJCI-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000130086819 490220694 /nfs/dbraw/zinc/22/06/94/490220694.db2.gz JOWVPUWEZSCFHW-VXNVDRBHSA-N 0 0 210.277 0.427 10 0 BCAERN CCOC(=O)Cc1c[nH]n(-c2ccncc2)c1=O ZINC000536953993 490235587 /nfs/dbraw/zinc/23/55/87/490235587.db2.gz MLFWIOSSDZNJFR-UHFFFAOYSA-N 0 0 247.254 0.666 10 0 BCAERN COc1cc(N)c(OC[C@@H](O)CO)c(OC)c1 ZINC000222942661 490246081 /nfs/dbraw/zinc/24/60/81/490246081.db2.gz DEIUGOPSKRPWJM-ZETCQYMHSA-N 0 0 243.259 0.018 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCc2ncccc2C1 ZINC000123565590 490248952 /nfs/dbraw/zinc/24/89/52/490248952.db2.gz FFWBPWFXXFALOP-JTQLQIEISA-N 0 0 245.282 0.102 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2ncc(C)cn2)C1 ZINC000344737629 490385063 /nfs/dbraw/zinc/38/50/63/490385063.db2.gz OFQIBPKMRSFVOA-MNOVXSKESA-N 0 0 237.303 0.367 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCOCC1 ZINC000126526660 490502276 /nfs/dbraw/zinc/50/22/76/490502276.db2.gz POXYDIYSGBQGDY-BDAKNGLRSA-N 0 0 214.265 0.206 10 0 BCAERN CCOC(=O)C(=O)[C@H]1CCO[C@@H]1OCC ZINC000141529905 490614308 /nfs/dbraw/zinc/61/43/08/490614308.db2.gz TVTWPCPPHWDLGQ-XCBNKYQSSA-N 0 0 216.233 0.518 10 0 BCAERN COCCNC(=O)[C@@H]1CCc2nc(C)[nH]c2C1 ZINC000220581085 490618018 /nfs/dbraw/zinc/61/80/18/490618018.db2.gz XUBVPZGENIHSIO-SECBINFHSA-N 0 0 237.303 0.586 10 0 BCAERN OC[C@@H](O)CSc1ncnc2c1CCCC2 ZINC000087308193 491067948 /nfs/dbraw/zinc/06/79/48/491067948.db2.gz GIZDAABBLQGHNZ-MRVPVSSYSA-N 0 0 240.328 0.801 10 0 BCAERN CCS(=O)(=O)NNc1ccccc1 ZINC000045929194 491078761 /nfs/dbraw/zinc/07/87/61/491078761.db2.gz LWSZSITZAHAJAQ-UHFFFAOYSA-N 0 0 200.263 0.953 10 0 BCAERN CC(C)(O)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000606276017 491119291 /nfs/dbraw/zinc/11/92/91/491119291.db2.gz XEPDHAMRLKKHHU-YUMQZZPRSA-N 0 0 201.266 0.177 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](O)CC[C@@H]1C ZINC000399235227 491123446 /nfs/dbraw/zinc/12/34/46/491123446.db2.gz KSLMLZAZJZDYDE-RCWTZXSCSA-N 0 0 227.304 0.783 10 0 BCAERN COC[C@H](C)C(=O)Nc1ccc(C(N)=O)nc1 ZINC000133373251 491152749 /nfs/dbraw/zinc/15/27/49/491152749.db2.gz ZQTZCPNURUNBCP-ZETCQYMHSA-N 0 0 237.259 0.402 10 0 BCAERN Cc1cc(N)cnc1N1CC[C@H]1C(N)=O ZINC000757140608 582521192 /nfs/dbraw/zinc/52/11/92/582521192.db2.gz CAUFQVNQNJDUPD-QMMMGPOBSA-N 0 0 206.249 0.036 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccnc(Cl)c1 ZINC000757145541 582528623 /nfs/dbraw/zinc/52/86/23/582528623.db2.gz NGFGIFNBQMDUFD-SSDOTTSWSA-N 0 0 211.652 0.799 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(Cl)ncn1 ZINC000757147488 582531624 /nfs/dbraw/zinc/53/16/24/582531624.db2.gz UYDPSIDUNIIUCJ-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(CO)cc1 ZINC000757148021 582531998 /nfs/dbraw/zinc/53/19/98/582531998.db2.gz VTRBDYSHVIOZOQ-JTQLQIEISA-N 0 0 206.245 0.243 10 0 BCAERN Cc1c(N)cccc1N1CC[C@H]1C(N)=O ZINC000757148408 582532868 /nfs/dbraw/zinc/53/28/68/582532868.db2.gz SKCCWCDIARRDRA-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN CC(C)(CC[N@@H+]1CC[C@@H]1C(N)=O)C(=O)[O-] ZINC000757150276 582533804 /nfs/dbraw/zinc/53/38/04/582533804.db2.gz PAQGYWVGHCLXQZ-SSDOTTSWSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@H]([NH3+])CS(=O)(=O)N1C2CCC1CC2 ZINC000757153727 582538500 /nfs/dbraw/zinc/53/85/00/582538500.db2.gz QUAOXNOFKHAUKK-UEJVZZJDSA-N 0 0 218.322 0.290 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccnc(Cl)c1 ZINC000757155884 582539813 /nfs/dbraw/zinc/53/98/13/582539813.db2.gz ISXFDZHQEYNBOF-QMMMGPOBSA-N 0 0 225.679 0.795 10 0 BCAERN Cc1cccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])n1 ZINC000757192493 582557051 /nfs/dbraw/zinc/55/70/51/582557051.db2.gz MFYQAORTUBTDIA-BDAKNGLRSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nc2n(n1)[C@@H]([C@H]1CCOC1)CCN2 ZINC000236035622 582636713 /nfs/dbraw/zinc/63/67/13/582636713.db2.gz NKIYREWDOFVJMI-DTWKUNHWSA-N 0 0 208.265 0.980 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@H]2C(F)(F)F ZINC000236274056 582644246 /nfs/dbraw/zinc/64/42/46/582644246.db2.gz RKCGLJCACKFKMN-YFKPBYRVSA-N 0 0 234.181 0.901 10 0 BCAERN OCc1nc2n(n1)[C@@H](C(F)(F)F)CCN2 ZINC000236514970 582658132 /nfs/dbraw/zinc/65/81/32/582658132.db2.gz HHHXDHGSSOBTTR-SCSAIBSYSA-N 0 0 222.170 0.689 10 0 BCAERN CCN(C)C(=O)N1CC[C@@H](O)[C@@H](C)C1 ZINC000164598809 535729400 /nfs/dbraw/zinc/72/94/00/535729400.db2.gz UABUSZZFZOPLHM-DTWKUNHWSA-N 0 0 200.282 0.761 10 0 BCAERN C[NH+]1CCC(c2nc(C(=O)[O-])no2)CC1 ZINC000258192200 582699845 /nfs/dbraw/zinc/69/98/45/582699845.db2.gz YQXMFWBPYIAMED-UHFFFAOYSA-N 0 0 211.221 0.577 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000130087223 582715970 /nfs/dbraw/zinc/71/59/70/582715970.db2.gz JOWVPUWEZSCFHW-APPZFPTMSA-N 0 0 210.277 0.427 10 0 BCAERN CC[C@H](C)[C@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000248420037 535925825 /nfs/dbraw/zinc/92/58/25/535925825.db2.gz WCYBYDYDCCEWPA-GUBZILKMSA-N 0 0 242.319 0.381 10 0 BCAERN C[NH2+][C@@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC000037363954 517977771 /nfs/dbraw/zinc/97/77/71/517977771.db2.gz ZBPZCPHCHRXYKT-SNVBAGLBSA-N 0 0 207.229 0.967 10 0 BCAERN CC(C)(CC(=O)[O-])C[NH+]1CCOCC1 ZINC000095533148 519196367 /nfs/dbraw/zinc/19/63/67/519196367.db2.gz VJGNWSCXYFGZCC-UHFFFAOYSA-N 0 0 201.266 0.820 10 0 BCAERN CC/C=C\[C@H](O)[C@H](CO)NC(=O)CCC ZINC000090372529 520205208 /nfs/dbraw/zinc/20/52/08/520205208.db2.gz RFUHJMNJCTZWHV-XTKVZWQSSA-N 0 0 215.293 0.591 10 0 BCAERN CC(C)(C)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000091783390 534564582 /nfs/dbraw/zinc/56/45/82/534564582.db2.gz NUGUQVLARPIVMO-QMMMGPOBSA-N 0 0 228.292 0.135 10 0 BCAERN CC(=O)N[C@@H]1CCCN(Cc2noc(C)n2)C1 ZINC000076709315 534578867 /nfs/dbraw/zinc/57/88/67/534578867.db2.gz DZFVJGXQCDVPDV-SNVBAGLBSA-N 0 0 238.291 0.479 10 0 BCAERN Cc1cc(C(N)=O)nn1Cn1nc(C)c(N)c1C ZINC000062701526 524209217 /nfs/dbraw/zinc/20/92/17/524209217.db2.gz AJELCSDKGDDYMW-UHFFFAOYSA-N 0 0 248.290 0.192 10 0 BCAERN CCC[NH2+][C@](C)(Cn1cccn1)C(=O)[O-] ZINC000045435312 582879102 /nfs/dbraw/zinc/87/91/02/582879102.db2.gz JNVJFWITSMSIJM-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1cc(C)cn1 ZINC000045436307 582879150 /nfs/dbraw/zinc/87/91/50/582879150.db2.gz IJQSRMIACYUXIY-SNVBAGLBSA-N 0 0 211.265 0.472 10 0 BCAERN CN[C@@H](Cn1nc(C)cc1C)C(=O)OC ZINC000045433548 582879249 /nfs/dbraw/zinc/87/92/49/582879249.db2.gz QMDFTVYPUZGCCL-VIFPVBQESA-N 0 0 211.265 0.261 10 0 BCAERN CN[C@](C)(CCn1ccnc1)C(=O)OC ZINC000045432315 582879391 /nfs/dbraw/zinc/87/93/91/582879391.db2.gz QRLBBFCDSXZXGR-SNVBAGLBSA-N 0 0 211.265 0.424 10 0 BCAERN Cc1cc(N2NN=C3C(=O)NC(=O)[C@@H]32)ccc1F ZINC000229015057 525099496 /nfs/dbraw/zinc/09/94/96/525099496.db2.gz CKLCNAAMCVYFPC-DTWKUNHWSA-N 0 0 248.217 0.715 10 0 BCAERN CS(=O)(=O)Nc1c(N)cccc1F ZINC000088134404 525215277 /nfs/dbraw/zinc/21/52/77/525215277.db2.gz NYOOUOBNAOOQKS-UHFFFAOYSA-N 0 0 204.226 0.779 10 0 BCAERN CS(=O)(=O)n1ccc2nc(Cl)ncc21 ZINC000299890439 525284569 /nfs/dbraw/zinc/28/45/69/525284569.db2.gz ZRWGOGFXWIPZOT-UHFFFAOYSA-N 0 0 231.664 0.892 10 0 BCAERN Cc1ccc(-n2ccnc(NN)c2=O)cc1F ZINC000229014885 525914832 /nfs/dbraw/zinc/91/48/32/525914832.db2.gz XBCYASODMWOOAW-UHFFFAOYSA-N 0 0 234.234 0.966 10 0 BCAERN COc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229014034 526164565 /nfs/dbraw/zinc/16/45/65/526164565.db2.gz YNZQMPUPYSZZHF-IUCAKERBSA-N 0 0 246.226 0.276 10 0 BCAERN CN1CCO[C@@H](CNC(=O)[C@@H]2CC=CCC2)C1 ZINC000250576613 536435255 /nfs/dbraw/zinc/43/52/55/536435255.db2.gz ZQWXUXZFAPXJNM-NEPJUHHUSA-N 0 0 238.331 0.790 10 0 BCAERN O=C(c1ccn2c(c1)n[nH]c2=O)N1CCCCC1 ZINC000229011310 526841793 /nfs/dbraw/zinc/84/17/93/526841793.db2.gz RAULWQHBUZQLOH-UHFFFAOYSA-N 0 0 246.270 0.649 10 0 BCAERN CNC(=O)CC(=O)N[C@H]1COc2ccccc21 ZINC000184301165 536489760 /nfs/dbraw/zinc/48/97/60/536489760.db2.gz KPOMNXGXRQILNA-VIFPVBQESA-N 0 0 234.255 0.372 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1ccccc1F ZINC000229014395 527055046 /nfs/dbraw/zinc/05/50/46/527055046.db2.gz CINCRLWCLOFLMD-JGVFFNPUSA-N 0 0 234.190 0.407 10 0 BCAERN O=c1[nH]c(=O)c2c([nH]1)CCN(Cc1ccco1)C2 ZINC000229007819 527435003 /nfs/dbraw/zinc/43/50/03/527435003.db2.gz OHPIFKFLHBGSDD-UHFFFAOYSA-N 0 0 247.254 0.215 10 0 BCAERN O=c1[nH]nc2c(=O)n(-c3cccc(F)c3)ccn12 ZINC000229014456 527448168 /nfs/dbraw/zinc/44/81/68/527448168.db2.gz YMVYIFJFYHLNIR-UHFFFAOYSA-N 0 0 246.201 0.313 10 0 BCAERN CC(C)OC(=O)N(C)[C@H]1CCN(C)C1=O ZINC000495866015 527810545 /nfs/dbraw/zinc/81/05/45/527810545.db2.gz CGLUMRNHIXTBHQ-QMMMGPOBSA-N 0 0 214.265 0.694 10 0 BCAERN CCN(CC)C(=O)C(=O)Nc1cnn(C)c1C ZINC000176573997 527983751 /nfs/dbraw/zinc/98/37/51/527983751.db2.gz MSWVWIILMSVGMU-UHFFFAOYSA-N 0 0 238.291 0.535 10 0 BCAERN CCOC(=O)[C@](C)(O)C(=O)OC(C)(C)C ZINC000504633124 528099563 /nfs/dbraw/zinc/09/95/63/528099563.db2.gz JLOOPQLKCDRXPR-JTQLQIEISA-N 0 0 218.249 0.642 10 0 BCAERN CC(C)n1nnnc1CN[C@@]1(C)CCO[C@@H]1C ZINC000494222774 528701116 /nfs/dbraw/zinc/70/11/16/528701116.db2.gz IDGMGIKVPXGSNT-KOLCDFICSA-N 0 0 239.323 0.911 10 0 BCAERN CC(C)[C@H](C)NC(=O)CSC[C@H](O)CO ZINC000086660287 534965436 /nfs/dbraw/zinc/96/54/36/534965436.db2.gz BDIITTMNNZUXCH-DTWKUNHWSA-N 0 0 235.349 0.234 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CCCN(C(N)=O)C1 ZINC000055174740 534971304 /nfs/dbraw/zinc/97/13/04/534971304.db2.gz SSYJKZCGPUNXIX-UWVGGRQHSA-N 0 0 241.335 0.938 10 0 BCAERN CCCNC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000077368371 535070733 /nfs/dbraw/zinc/07/07/33/535070733.db2.gz LFRBVHLFNAXCPC-UWVGGRQHSA-N 0 0 214.309 0.622 10 0 BCAERN CC(C)[C@H]1CCO[C@H]1C(=O)N1CCN(C)CC1 ZINC000334384791 535204302 /nfs/dbraw/zinc/20/43/02/535204302.db2.gz ISUURNBLLSNEMM-VXGBXAGGSA-N 0 0 240.347 0.822 10 0 BCAERN CC1CCN(C(=O)[C@H]2NCCO[C@@H]2C)CC1 ZINC000261855433 535273752 /nfs/dbraw/zinc/27/37/52/535273752.db2.gz BPRLICHZNYWDQK-MNOVXSKESA-N 0 0 226.320 0.622 10 0 BCAERN CCCc1nc(CSC[C@@H](O)CO)no1 ZINC000086660599 535533175 /nfs/dbraw/zinc/53/31/75/535533175.db2.gz LNAVFNHNWLGJNY-ZETCQYMHSA-N 0 0 232.305 0.609 10 0 BCAERN CCOCCN(CC)Cc1noc(CN)n1 ZINC000261532700 535584455 /nfs/dbraw/zinc/58/44/55/535584455.db2.gz CNLVOAXKOYCYGV-UHFFFAOYSA-N 0 0 228.296 0.387 10 0 BCAERN CC[C@@H](O)CN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173758916 535813605 /nfs/dbraw/zinc/81/36/05/535813605.db2.gz NAXAWQRVJWGKKZ-ZJUUUORDSA-N 0 0 240.307 0.257 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cscn1)C(C)C ZINC000178726989 536382038 /nfs/dbraw/zinc/38/20/38/536382038.db2.gz IHZCYXQHSJTEAN-MRVPVSSYSA-N 0 0 241.316 0.644 10 0 BCAERN CNC(=O)c1cc(N2CCC(=O)CC2)ccn1 ZINC000035673648 536403021 /nfs/dbraw/zinc/40/30/21/536403021.db2.gz VFSXFASBHFZZFA-UHFFFAOYSA-N 0 0 233.271 0.611 10 0 BCAERN COC1(C)CN(C(=O)N[C@H]2CCO[C@@H]2C)C1 ZINC000334418907 536578798 /nfs/dbraw/zinc/57/87/98/536578798.db2.gz PWDFLPCDTGNZCR-BDAKNGLRSA-N 0 0 228.292 0.594 10 0 BCAERN COCc1cc(N)nc(N2CCOCC2)n1 ZINC000051697286 536723559 /nfs/dbraw/zinc/72/35/59/536723559.db2.gz JQYGJGOUZQXSDL-UHFFFAOYSA-N 0 0 224.264 0.042 10 0 BCAERN COCc1cc(N2CCC(=O)CC2)ncn1 ZINC000045951155 536723583 /nfs/dbraw/zinc/72/35/83/536723583.db2.gz PIRQRNCVQAQZAT-UHFFFAOYSA-N 0 0 221.260 0.792 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCO[C@@H](C)C1 ZINC000171471292 536864240 /nfs/dbraw/zinc/86/42/40/536864240.db2.gz HTVHSQZKICNUIZ-ZJUUUORDSA-N 0 0 215.293 0.906 10 0 BCAERN COC(=O)[C@@H](N)Cn1cc(Cl)c(C)n1 ZINC000070704294 537881580 /nfs/dbraw/zinc/88/15/80/537881580.db2.gz RDVWZHSIDMKLMV-ZETCQYMHSA-N 0 0 217.656 0.345 10 0 BCAERN C[NH2+][C@@H](CCn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704588 537881601 /nfs/dbraw/zinc/88/16/01/537881601.db2.gz MEZISGQLMURFBJ-QMMMGPOBSA-N 0 0 231.683 0.908 10 0 BCAERN C[NH2+][C@@H](Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704255 537881653 /nfs/dbraw/zinc/88/16/53/537881653.db2.gz KBHZLGQQOWQTTF-ZETCQYMHSA-N 0 0 217.656 0.518 10 0 BCAERN CC[NH+]1CCC2(CC(C(=O)[O-])=NO2)CC1 ZINC000725245766 538002859 /nfs/dbraw/zinc/00/28/59/538002859.db2.gz GHCASZHSDWBVDS-UHFFFAOYSA-N 0 0 212.249 0.702 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1ncc(N)n1 ZINC000725250975 538028225 /nfs/dbraw/zinc/02/82/25/538028225.db2.gz VLZXRHAUYDPRTM-SSDOTTSWSA-N 0 0 211.269 0.021 10 0 BCAERN CCC[C@H](C(=O)OCC)n1ncc(N)n1 ZINC000725250670 538028319 /nfs/dbraw/zinc/02/83/19/538028319.db2.gz NYOMQPBMOHDRSJ-SSDOTTSWSA-N 0 0 212.253 0.765 10 0 BCAERN CS(=O)(=O)c1cnn(-c2cc(N)ccn2)c1 ZINC000725252968 538035070 /nfs/dbraw/zinc/03/50/70/538035070.db2.gz QCIPIBGIYLSCFT-UHFFFAOYSA-N 0 0 238.272 0.253 10 0 BCAERN CS(=O)(=O)c1cnn(CCCCCO)c1 ZINC000725252991 538035269 /nfs/dbraw/zinc/03/52/69/538035269.db2.gz ZSFASUAQBKVBQU-UHFFFAOYSA-N 0 0 232.305 0.449 10 0 BCAERN c1nsnc1CNCc1cnsn1 ZINC000725256779 538060423 /nfs/dbraw/zinc/06/04/23/538060423.db2.gz SZHSJYGZOHNKJU-UHFFFAOYSA-N 0 0 213.291 0.679 10 0 BCAERN CCOC(=O)C(O)=CC(=O)[C@@H](C)OC ZINC000725257453 538064180 /nfs/dbraw/zinc/06/41/80/538064180.db2.gz QFDUTBJAPZXQRV-ZCFIWIBFSA-N 0 0 202.206 0.113 10 0 BCAERN CO[C@@H](C)C(O)=CC(=O)[C@H]1CCCO1 ZINC000725257263 538065524 /nfs/dbraw/zinc/06/55/24/538065524.db2.gz MUKOUVPHKJNRRF-OIBJUYFYSA-N 0 0 200.234 0.729 10 0 BCAERN NC(=O)OCc1cn(-c2ccccc2CO)nn1 ZINC000725263108 538089227 /nfs/dbraw/zinc/08/92/27/538089227.db2.gz NDJAPVBASCRJJY-UHFFFAOYSA-N 0 0 248.242 0.769 10 0 BCAERN CC(C)c1ncn(CC[C@H]([NH3+])C(=O)[O-])n1 ZINC000308981018 538109763 /nfs/dbraw/zinc/10/97/63/538109763.db2.gz DWOKTRYWNNVTKK-ZETCQYMHSA-N 0 0 212.253 0.204 10 0 BCAERN CC(C)c1ncn(CC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000308981016 538109794 /nfs/dbraw/zinc/10/97/94/538109794.db2.gz DWOKTRYWNNVTKK-SSDOTTSWSA-N 0 0 212.253 0.204 10 0 BCAERN CCOC(=O)c1noc([C@H]2COC[C@@H]2C)n1 ZINC000705172143 582954731 /nfs/dbraw/zinc/95/47/31/582954731.db2.gz MSJJRKHPCOAVFG-BQBZGAKWSA-N 0 0 226.232 0.996 10 0 BCAERN Nc1ccn(CCOC2CCOCC2)n1 ZINC000070946276 566273070 /nfs/dbraw/zinc/27/30/70/566273070.db2.gz PZZQUNITHOJDCI-UHFFFAOYSA-N 0 0 211.265 0.661 10 0 BCAERN CCCCn1c(=O)cc(O)[nH]c1=S ZINC000113203879 566266913 /nfs/dbraw/zinc/26/69/13/566266913.db2.gz UGJVEVXBXNTWJU-UHFFFAOYSA-N 0 0 200.263 0.420 10 0 BCAERN C[C@@H]1COC[C@H]([C@@H]2COC(C)(C)C2=O)[NH2+]1 ZINC000306323435 566275626 /nfs/dbraw/zinc/27/56/26/566275626.db2.gz MJLCERORSAYSIN-HRDYMLBCSA-N 0 0 213.277 0.357 10 0 BCAERN CNC(=O)[C@@H](C)n1c(C)c(N)ccc1=O ZINC000725248679 566301700 /nfs/dbraw/zinc/30/17/00/566301700.db2.gz HRZGFBCTHNMTLI-SSDOTTSWSA-N 0 0 209.249 0.046 10 0 BCAERN COC(=O)[C@@H](C)n1cc(N)c(C)cc1=O ZINC000725249041 566301853 /nfs/dbraw/zinc/30/18/53/566301853.db2.gz VNJVODKNTULAPG-SSDOTTSWSA-N 0 0 210.233 0.473 10 0 BCAERN COC(=O)C1=CNC[C@H]2C(CO)=CC[C@@H]12 ZINC000031414700 560089537 /nfs/dbraw/zinc/08/95/37/560089537.db2.gz XYHSTXNREBMIPY-BDAKNGLRSA-N 0 0 209.245 0.201 10 0 biogenic,in-vitro BCAERN C[NH2+][C@@H](Cn1ccnc1C1CC1)C(=O)[O-] ZINC000707787145 582968951 /nfs/dbraw/zinc/96/89/51/582968951.db2.gz UJLCAXWGMLIFPL-QMMMGPOBSA-N 0 0 209.249 0.433 10 0 BCAERN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000029551802 574413988 /nfs/dbraw/zinc/41/39/88/574413988.db2.gz BCVIOZZGJNOEQS-JXUBOQSCSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN Nc1nc2[nH]c(Cc3cccs3)nc2c(=O)[nH]1 ZINC000027758092 581100380 /nfs/dbraw/zinc/10/03/80/581100380.db2.gz QSCAOACNBNXUPQ-UHFFFAOYSA-N 0 0 247.283 0.881 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000853811208 588764563 /nfs/dbraw/zinc/76/45/63/588764563.db2.gz XECGFOLJZWBUGA-CSMHCCOUSA-N 0 0 245.229 0.329 10 0 BCAERN O=C(NCC1(O)CCOCC1)N1CCCCC1 ZINC000112734260 588814847 /nfs/dbraw/zinc/81/48/47/588814847.db2.gz SVUYORTXLHCSDK-UHFFFAOYSA-N 0 0 242.319 0.723 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000855079023 588822100 /nfs/dbraw/zinc/82/21/00/588822100.db2.gz RBHNWVWXLTVVMY-SCVCMEIPSA-N 0 0 235.287 0.640 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)N[C@@H](C)CC2 ZINC000234586272 582460304 /nfs/dbraw/zinc/46/03/04/582460304.db2.gz BYWXBBZNZCTVQG-LURJTMIESA-N 0 0 244.320 0.532 10 0 BCAERN CC(C)CCNC(=O)Cn1cc(N)cn1 ZINC000035321048 582501547 /nfs/dbraw/zinc/50/15/47/582501547.db2.gz YUNQSTHTNMDNBF-UHFFFAOYSA-N 0 0 210.281 0.628 10 0 BCAERN COCC[C@@H]1NC(=S)N(CCF)C1=O ZINC000757130744 582504994 /nfs/dbraw/zinc/50/49/94/582504994.db2.gz MJLCZYUEJYNRCN-LURJTMIESA-N 0 0 220.269 0.078 10 0 BCAERN C[C@H](CCO)CNC(=S)NCCF ZINC000757130094 582505548 /nfs/dbraw/zinc/50/55/48/582505548.db2.gz LKVAHEIWRYFTJD-SSDOTTSWSA-N 0 0 208.302 0.439 10 0 BCAERN C[C@H]1C[C@H]1Nc1cnn(CCOCCO)c1 ZINC000757137121 582516009 /nfs/dbraw/zinc/51/60/09/582516009.db2.gz WTVHVWPYJHTWDU-GXSJLCMTSA-N 0 0 225.292 0.712 10 0 BCAERN NS(=O)(=O)c1c[nH]c2cccc(O)c21 ZINC000757137314 582516490 /nfs/dbraw/zinc/51/64/90/582516490.db2.gz YXZLNSJIARRXIT-UHFFFAOYSA-N 0 0 212.230 0.521 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)c(C=O)s1 ZINC000757139267 582519598 /nfs/dbraw/zinc/51/95/98/582519598.db2.gz GHPQMCXYRYWHRZ-SCSAIBSYSA-N 0 0 245.691 0.673 10 0 BCAERN CC1(C)C[NH2+][C@H](C(=O)[O-])O[C@@]12CCOC2 ZINC000757139807 582520481 /nfs/dbraw/zinc/52/04/81/582520481.db2.gz HMEJYVXSHXWOCN-OIBJUYFYSA-N 0 0 215.249 0.202 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(Cl)nn1 ZINC000757145552 582528665 /nfs/dbraw/zinc/52/86/65/582528665.db2.gz NIBPUZKXDIVOSD-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN C[C@@H]1CC(C)(C)O[C@@]2(CCS(=O)(=O)C2)N1 ZINC000757146052 582528966 /nfs/dbraw/zinc/52/89/66/582528966.db2.gz JLLDNZJRDQOBEZ-PSASIEDQSA-N 0 0 233.333 0.678 10 0 BCAERN Cc1cccc(N2CC[C@@H]2C(N)=O)c1N ZINC000757146542 582530385 /nfs/dbraw/zinc/53/03/85/582530385.db2.gz OLXSEYJOTCPJPA-SECBINFHSA-N 0 0 205.261 0.641 10 0 BCAERN Cc1cc(N2CC[C@@H]2C(N)=O)ccc1N ZINC000757150264 582533844 /nfs/dbraw/zinc/53/38/44/582533844.db2.gz VVLVVKKXETWZLI-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN CC1(C)C[NH2+][C@]2(CCOC2)O[C@]12CCOC2 ZINC000757151360 582536054 /nfs/dbraw/zinc/53/60/54/582536054.db2.gz ZJRVBQUFWFVQPI-NWDGAFQWSA-N 0 0 227.304 0.908 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(F)cc1N ZINC000757154035 582539353 /nfs/dbraw/zinc/53/93/53/582539353.db2.gz XGTRTTYPVPIJNZ-SECBINFHSA-N 0 0 209.224 0.472 10 0 BCAERN CNc1cncc(N2CC[C@@H]2C(N)=O)c1 ZINC000757155946 582540123 /nfs/dbraw/zinc/54/01/23/582540123.db2.gz JHBCSSMLLXHILQ-SECBINFHSA-N 0 0 206.249 0.187 10 0 BCAERN C[C@@H](C1CCOCC1)n1nc(N)nc1N ZINC000757165741 582547157 /nfs/dbraw/zinc/54/71/57/582547157.db2.gz LMNMKCGZHFLYCX-LURJTMIESA-N 0 0 211.269 0.430 10 0 BCAERN O=Cc1cn(C2C[C@H]3CC[C@@H](C2)[NH2+]3)nc1C(=O)[O-] ZINC000757168493 582549431 /nfs/dbraw/zinc/54/94/31/582549431.db2.gz FQJODUVMTYQXOQ-ULKQDVFKSA-N 0 0 249.270 0.849 10 0 BCAERN CSCC[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180028 582553666 /nfs/dbraw/zinc/55/36/66/582553666.db2.gz QPGHARZRKPIDDD-UHFFFAOYSA-N 0 0 229.305 0.571 10 0 BCAERN Cn1nc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c2ccccc21 ZINC000757186667 582555284 /nfs/dbraw/zinc/55/52/84/582555284.db2.gz BARMPRKYKFRVFQ-VHSXEESVSA-N 0 0 245.282 0.961 10 0 BCAERN Cc1n[nH]c([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1C ZINC000757186842 582555422 /nfs/dbraw/zinc/55/54/22/582555422.db2.gz CDNLEYGZUJLSGM-YUMQZZPRSA-N 0 0 209.249 0.414 10 0 BCAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])sn1 ZINC000757189913 582555706 /nfs/dbraw/zinc/55/57/06/582555706.db2.gz IHGUOIDPQOKBKO-BQBZGAKWSA-N 0 0 212.274 0.839 10 0 BCAERN CCn1cnc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757191901 582556659 /nfs/dbraw/zinc/55/66/59/582556659.db2.gz LGXBJAOZYRVHPR-YUMQZZPRSA-N 0 0 209.249 0.291 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cnn2ccccc12 ZINC000757193414 582557198 /nfs/dbraw/zinc/55/71/98/582557198.db2.gz PBLFCDNBYQTIJF-PSASIEDQSA-N 0 0 231.255 0.722 10 0 BCAERN CCCc1nnsc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193912 582557598 /nfs/dbraw/zinc/55/75/98/582557598.db2.gz URZRWDKZHQXJGB-NKWVEPMBSA-N 0 0 241.316 0.878 10 0 BCAERN C[C@@H]1CCn2ncc(C(=O)N(C)C)c2N1 ZINC000235359041 582566278 /nfs/dbraw/zinc/56/62/78/582566278.db2.gz ZQEWYEANNALTNT-SSDOTTSWSA-N 0 0 208.265 0.789 10 0 BCAERN C[C@@H]1CC[C@H]([C@@H]2CCNc3nnnn32)O1 ZINC000235374502 582570353 /nfs/dbraw/zinc/57/03/53/582570353.db2.gz BUYNBWSLKPKJLF-GJMOJQLCSA-N 0 0 209.253 0.597 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)NC(C)(C)C ZINC000153732927 582578829 /nfs/dbraw/zinc/57/88/29/582578829.db2.gz UBERJAWEKMYURW-MRVPVSSYSA-N 0 0 227.308 0.705 10 0 BCAERN C[C@]1(c2cc(N)n(CCO)n2)CCCO1 ZINC000300778209 582580778 /nfs/dbraw/zinc/58/07/78/582580778.db2.gz RGZHKLCVBBJJEG-SNVBAGLBSA-N 0 0 211.265 0.483 10 0 BCAERN Cc1nc2n(n1)[C@@H]([C@@H]1CCOC1)CCN2 ZINC000236035586 582636645 /nfs/dbraw/zinc/63/66/45/582636645.db2.gz NKIYREWDOFVJMI-RKDXNWHRSA-N 0 0 208.265 0.980 10 0 BCAERN Cc1nc2n(n1)[C@H]([C@H]1CCOC1)CCN2 ZINC000236035135 582636761 /nfs/dbraw/zinc/63/67/61/582636761.db2.gz NKIYREWDOFVJMI-IUCAKERBSA-N 0 0 208.265 0.980 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@@H]2C(F)(F)F ZINC000236273968 582644294 /nfs/dbraw/zinc/64/42/94/582644294.db2.gz RKCGLJCACKFKMN-RXMQYKEDSA-N 0 0 234.181 0.901 10 0 BCAERN CC(C)n1nccc1CS(N)(=O)=O ZINC000306559081 582653746 /nfs/dbraw/zinc/65/37/46/582653746.db2.gz PYFWISBLMOFFMX-UHFFFAOYSA-N 0 0 203.267 0.253 10 0 BCAERN Cc1nn(CC[S@](C)=O)c(C)c1N ZINC000307454600 582655420 /nfs/dbraw/zinc/65/54/20/582655420.db2.gz XXZMDGIKVHPYBZ-ZDUSSCGKSA-N 0 0 201.295 0.461 10 0 BCAERN OCc1nc2n(n1)[C@@H]1CCCC[C@@H]1CN2 ZINC000236526233 582659059 /nfs/dbraw/zinc/65/90/59/582659059.db2.gz PPSHZDYRJYNWRT-HTQZYQBOSA-N 0 0 208.265 0.927 10 0 BCAERN COC(=O)c1nn(COC(C)C)cc1N ZINC000308795072 582715426 /nfs/dbraw/zinc/71/54/26/582715426.db2.gz ITIIFRZQWJXPSM-UHFFFAOYSA-N 0 0 213.237 0.634 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000130087023 582716191 /nfs/dbraw/zinc/71/61/91/582716191.db2.gz JOWVPUWEZSCFHW-CBAPKCEASA-N 0 0 210.277 0.427 10 0 BCAERN COC(=O)[C@@H](CC(=O)[C@@H]1CCOC1)C(C)=O ZINC000725248642 582740212 /nfs/dbraw/zinc/74/02/12/582740212.db2.gz ZNHPAJAMZWOWSP-BDAKNGLRSA-N 0 0 228.244 0.360 10 0 BCAERN CCCOCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000107414639 582798212 /nfs/dbraw/zinc/79/82/12/582798212.db2.gz LGXFJMGYMXVULA-IUCAKERBSA-N 0 0 230.260 0.765 10 0 BCAERN C/C=C/C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000112282307 582862569 /nfs/dbraw/zinc/86/25/69/582862569.db2.gz OKSOOZJOWCBBCF-HYYFJVDXSA-N 0 0 211.261 0.974 10 0 BCAERN C[NH2+][C@@H](Cn1ccnc1C(C)C)C(=O)[O-] ZINC000045430397 582878473 /nfs/dbraw/zinc/87/84/73/582878473.db2.gz MFSBFJCQWFYFAW-QMMMGPOBSA-N 0 0 211.265 0.679 10 0 BCAERN C[NH2+][C@@H](Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045437959 582880442 /nfs/dbraw/zinc/88/04/42/582880442.db2.gz RFEVHBUBJMGLOS-VIFPVBQESA-N 0 0 211.265 0.481 10 0 BCAERN CC(C)c1ncn(C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000389670649 582880966 /nfs/dbraw/zinc/88/09/66/582880966.db2.gz UTDUPGVYVVMXMO-SECBINFHSA-N 0 0 212.253 0.204 10 0 BCAERN Cn1nnc([C@@H]2NCCc3ccoc32)n1 ZINC000701404596 582916754 /nfs/dbraw/zinc/91/67/54/582916754.db2.gz XUELERLWKVFDAD-SSDOTTSWSA-N 0 0 205.221 0.038 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@@H]2OC ZINC000393900164 582932588 /nfs/dbraw/zinc/93/25/88/582932588.db2.gz DRNPQGBBNBJRCL-NRPADANISA-N 0 0 216.233 0.122 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)(C)O ZINC000394010027 582939905 /nfs/dbraw/zinc/93/99/05/582939905.db2.gz UJAKPGYEOBVXCU-IWSPIJDZSA-N 0 0 215.293 0.830 10 0 BCAERN Nc1nn(CCN2CCCC2=O)cc1Cl ZINC000706679744 582960511 /nfs/dbraw/zinc/96/05/11/582960511.db2.gz LKHSEGUIGNRFCM-UHFFFAOYSA-N 0 0 228.683 0.741 10 0 BCAERN Cc1cn(C[C@H](C)CS(C)(=O)=O)nc1N ZINC000707312960 582961880 /nfs/dbraw/zinc/96/18/80/582961880.db2.gz HDXWTLYEAKDMKT-ZETCQYMHSA-N 0 0 231.321 0.454 10 0 BCAERN Nc1ccc(=O)n(CCC2(O)CCC2)c1 ZINC000396768377 583089838 /nfs/dbraw/zinc/08/98/38/583089838.db2.gz QLZMTSZGQGJEDF-UHFFFAOYSA-N 0 0 208.261 0.736 10 0 BCAERN Nc1cn(CCC2(O)CCC2)ccc1=O ZINC000396759004 583089896 /nfs/dbraw/zinc/08/98/96/583089896.db2.gz GZLGTTRQTRXZBE-UHFFFAOYSA-N 0 0 208.261 0.736 10 0 BCAERN CC[C@@H]1CN(CC[C@H]([NH3+])C(=O)[O-])C[C@@H](CC)O1 ZINC000398578941 583143536 /nfs/dbraw/zinc/14/35/36/583143536.db2.gz HOOGMONMEMZUFS-MXWKQRLJSA-N 0 0 244.335 0.678 10 0 BCAERN NS(=O)(=O)[C@@H]1CCCC12CCOCC2 ZINC000300954412 583465894 /nfs/dbraw/zinc/46/58/94/583465894.db2.gz PKRJSYLQXNHCIU-MRVPVSSYSA-N 0 0 219.306 0.624 10 0 BCAERN CCOc1ncccc1S(N)(=O)=O ZINC000144921044 583930218 /nfs/dbraw/zinc/93/02/18/583930218.db2.gz FTFJVVURCXHKOK-UHFFFAOYSA-N 0 0 202.235 0.128 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H](O)C(C)(C)O ZINC000900066341 584270780 /nfs/dbraw/zinc/27/07/80/584270780.db2.gz XRZZNYXESCFBAR-SFYZADRCSA-N 0 0 203.282 0.279 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(N)nc1 ZINC000220011621 584899439 /nfs/dbraw/zinc/89/94/39/584899439.db2.gz CBYFUGPWDAQJDN-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN O=C(OCC(F)(F)F)[C@@H]1CNC(=O)C1 ZINC000103641659 586243269 /nfs/dbraw/zinc/24/32/69/586243269.db2.gz CAFFDAOLNSLTER-BYPYZUCNSA-N 0 0 211.139 0.228 10 0 BCAERN CCOC[C@@H](O)c1ncc(C(=O)OC)s1 ZINC000757123972 586426263 /nfs/dbraw/zinc/42/62/63/586426263.db2.gz MKAHXOSOIJUSTN-ZCFIWIBFSA-N 0 0 231.273 1.000 10 0 BCAERN CCOCCNc1cnn(CCOCCO)c1 ZINC000757135154 586427237 /nfs/dbraw/zinc/42/72/37/586427237.db2.gz DSWGQGAAFLOWBW-UHFFFAOYSA-N 0 0 243.307 0.340 10 0 BCAERN CC1(C)C[NH2+][C@H](C(=O)[O-])O[C@]12CCCOC2 ZINC000757139234 586427895 /nfs/dbraw/zinc/42/78/95/586427895.db2.gz GHIKBCBNYRCZJH-KWQFWETISA-N 0 0 229.276 0.592 10 0 BCAERN NC(=O)[C@H]1CC[N@@H+]1CCCCCC(=O)[O-] ZINC000757144137 586428323 /nfs/dbraw/zinc/42/83/23/586428323.db2.gz ITKANOPFAWCOOU-MRVPVSSYSA-N 0 0 214.265 0.191 10 0 BCAERN CC1(C)CNC2(CNC2)O[C@@]12CCOC2 ZINC000757151485 586428657 /nfs/dbraw/zinc/42/86/57/586428657.db2.gz ZNMINAPIHFSRDK-SNVBAGLBSA-N 0 0 212.293 0.091 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(Cl)nc(Cl)n1 ZINC000757149260 586429077 /nfs/dbraw/zinc/42/90/77/586429077.db2.gz ZIWILTLFDRRWMM-BYPYZUCNSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)NC1CCCC1 ZINC000757161464 586432085 /nfs/dbraw/zinc/43/20/85/586432085.db2.gz SQIGHBKMYPHBNE-MRVPVSSYSA-N 0 0 211.265 0.198 10 0 BCAERN O=Cc1cn(C2CC[NH2+]CC2)nc1C(=O)[O-] ZINC000757168796 586432804 /nfs/dbraw/zinc/43/28/04/586432804.db2.gz OVMOJBYPOVBEGW-UHFFFAOYSA-N 0 0 223.232 0.318 10 0 BCAERN C[C@H](F)C[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757179376 586433439 /nfs/dbraw/zinc/43/34/39/586433439.db2.gz DJYQNONOURBBKW-LURJTMIESA-N 0 0 215.228 0.566 10 0 BCAERN C[C@@H](F)C[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757179377 586433445 /nfs/dbraw/zinc/43/34/45/586433445.db2.gz DJYQNONOURBBKW-ZCFIWIBFSA-N 0 0 215.228 0.566 10 0 BCAERN Cc1cncc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757190527 586435537 /nfs/dbraw/zinc/43/55/37/586435537.db2.gz JLIAASLTNYYEHO-UWVGGRQHSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nn(CC(C)(C)CO)cc1C(N)=O ZINC000757194285 586436558 /nfs/dbraw/zinc/43/65/58/586436558.db2.gz BPHBJWPPZSUJLB-UHFFFAOYSA-N 0 0 211.265 0.309 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](C2CCOCC2)[NH2+]C1 ZINC000757210983 586436865 /nfs/dbraw/zinc/43/68/65/586436865.db2.gz IHOASUKLNNOKIJ-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@H]1CC[C@H](c2cncnc2)C[NH2+]1 ZINC000757213640 586440008 /nfs/dbraw/zinc/44/00/08/586440008.db2.gz LHLHWGVSQCIMPQ-IONNQARKSA-N 0 0 207.233 0.397 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)cn1 ZINC000757233193 586443084 /nfs/dbraw/zinc/44/30/84/586443084.db2.gz JUOPKSIJPMSSMO-RKDXNWHRSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@H]2CC[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000757237089 586443697 /nfs/dbraw/zinc/44/36/97/586443697.db2.gz PKIJJRVMRGYTFS-NXEZZACHSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@@H]2CC[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000757237107 586443908 /nfs/dbraw/zinc/44/39/08/586443908.db2.gz PKIJJRVMRGYTFS-VHSXEESVSA-N 0 0 223.276 0.681 10 0 BCAERN Nc1nc([C@@H]2CCOC2)nc2[nH]ccc21 ZINC000757568955 586462058 /nfs/dbraw/zinc/46/20/58/586462058.db2.gz SJKRALNETNFOOY-ZCFIWIBFSA-N 0 0 204.233 0.996 10 0 BCAERN OCCCCn1nnc2c1nc[nH]c2=S ZINC000757568878 586462085 /nfs/dbraw/zinc/46/20/85/586462085.db2.gz PWFHDPNDTANUAP-UHFFFAOYSA-N 0 0 225.277 0.283 10 0 BCAERN COCCn1nnc2c1ncnc2Cl ZINC000757570288 586462607 /nfs/dbraw/zinc/46/26/07/586462607.db2.gz WFFGHKXGXWUOOT-UHFFFAOYSA-N 0 0 213.628 0.521 10 0 BCAERN CON(C)CCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000824567630 587276562 /nfs/dbraw/zinc/27/65/62/587276562.db2.gz MYNXSHFDVOIOCC-WDEREUQCSA-N 0 0 244.335 0.801 10 0 BCAERN O=C(Oc1ccccc1)[C@H]1CNC(=O)C1 ZINC000121509046 587955848 /nfs/dbraw/zinc/95/58/48/587955848.db2.gz XHHHZJGWXHHAHJ-MRVPVSSYSA-N 0 0 205.213 0.728 10 0 BCAERN COC[C@@H](C)C(=O)OCc1noc(C)n1 ZINC000105546192 588199786 /nfs/dbraw/zinc/19/97/86/588199786.db2.gz LDIPQHLFKDWHPF-ZCFIWIBFSA-N 0 0 214.221 0.704 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCc1cccnc1 ZINC000105558254 588200459 /nfs/dbraw/zinc/20/04/59/588200459.db2.gz REHLACBZOAIBPR-GHMZBOCLSA-N 0 0 249.266 0.976 10 0 BCAERN CCOCCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000118151497 589155597 /nfs/dbraw/zinc/15/55/97/589155597.db2.gz VYYSSNWNSPOGEB-IUCAKERBSA-N 0 0 230.260 0.765 10 0 BCAERN CNS(=O)(=O)c1ccc(N)c(F)c1 ZINC000122528447 589599582 /nfs/dbraw/zinc/59/95/82/589599582.db2.gz RQSUFCILRVHAEF-UHFFFAOYSA-N 0 0 204.226 0.316 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCCn2cccn2)O1 ZINC000122975406 589646783 /nfs/dbraw/zinc/64/67/83/589646783.db2.gz OTLBKXAFWYETPE-VHSXEESVSA-N 0 0 224.260 0.994 10 0 BCAERN C[C@H](CO)NS(=O)(=O)/C=C\c1ccccc1 ZINC000208815009 589747526 /nfs/dbraw/zinc/74/75/26/589747526.db2.gz UMYDYLMWDYKICU-GQYWMQPJSA-N 0 0 241.312 0.958 10 0 BCAERN C/C=C/C(=O)NC[C@H]1CN(CC)CCO1 ZINC000123891147 589848842 /nfs/dbraw/zinc/84/88/42/589848842.db2.gz SLKHKJJFYOIHAM-GFAPAMAISA-N 0 0 212.293 0.399 10 0 BCAERN COCCOCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124026993 589906340 /nfs/dbraw/zinc/90/63/40/589906340.db2.gz UDQUTTAEPCAWOC-NXEZZACHSA-N 0 0 232.276 0.760 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCC(=O)N2CCCC2)O1 ZINC000124509008 590036127 /nfs/dbraw/zinc/03/61/27/590036127.db2.gz XTRLXGJJGDMGDE-UWVGGRQHSA-N 0 0 241.287 0.720 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OC[C@@H]2CCC(=O)N2)O1 ZINC000125449819 590165007 /nfs/dbraw/zinc/16/50/07/590165007.db2.gz AYVVXGATQPYIRV-HRDYMLBCSA-N 0 0 227.260 0.376 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)Nc1ncccn1 ZINC000888685605 590175934 /nfs/dbraw/zinc/17/59/34/590175934.db2.gz RHNFIJCJIOBEPV-MRVPVSSYSA-N 0 0 249.274 0.219 10 0 BCAERN C[C@H](O)CCN(C)C(=O)N1CCOCC1 ZINC000128305525 590976963 /nfs/dbraw/zinc/97/69/63/590976963.db2.gz QXPUKLWLQWTNKK-VIFPVBQESA-N 0 0 216.281 0.141 10 0 BCAERN Cn1ncc(Br)c1[C@H]([NH3+])CC(=O)[O-] ZINC000211135555 591137658 /nfs/dbraw/zinc/13/76/58/591137658.db2.gz ZALWLYUPKJZPGE-RXMQYKEDSA-N 0 0 248.080 0.657 10 0 BCAERN Cc1nn(C)cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000128797156 591163142 /nfs/dbraw/zinc/16/31/42/591163142.db2.gz NFVJEOWNRXEJMN-HTQZYQBOSA-N 0 0 209.249 0.116 10 0 BCAERN C/C=C\C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000211395769 591163956 /nfs/dbraw/zinc/16/39/56/591163956.db2.gz JQBPYIUAIMUHAD-QUCGXOGASA-N 0 0 224.304 0.496 10 0 BCAERN CCCNC(=O)Cn1ccc([C@H](C)O)n1 ZINC000128902356 591176737 /nfs/dbraw/zinc/17/67/37/591176737.db2.gz HBBHVULGNNMWTC-QMMMGPOBSA-N 0 0 211.265 0.463 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cccc2c1OCCO2 ZINC000211918676 591275351 /nfs/dbraw/zinc/27/53/51/591275351.db2.gz HUPAOHVODOQJJW-ZJUUUORDSA-N 0 0 249.266 0.845 10 0 BCAERN C[C@@H](O)c1ccc(N2CCO[C@@H](CO)C2)nc1 ZINC000213300307 591460108 /nfs/dbraw/zinc/46/01/08/591460108.db2.gz VOGSAFQLFBKMFR-MWLCHTKSSA-N 0 0 238.287 0.332 10 0 BCAERN C[C@@H](CC[S@](C)=O)NC(=O)N1CCOCC1 ZINC000130406143 591465861 /nfs/dbraw/zinc/46/58/61/591465861.db2.gz SZGVYRQJWNQXQS-XXFAHNHDSA-N 0 0 248.348 0.185 10 0 BCAERN O=C(c1cccc(F)n1)N1CCO[C@H](CO)C1 ZINC000131333568 591596657 /nfs/dbraw/zinc/59/66/57/591596657.db2.gz DANUCSBTLDDFHA-QMMMGPOBSA-N 0 0 240.234 0.054 10 0 BCAERN COC[C@H](OC(=O)[C@H]1C[C@@H]1C(=O)OC)C1CC1 ZINC000131712705 591644951 /nfs/dbraw/zinc/64/49/51/591644951.db2.gz WZODYGHPPIZIAZ-GUBZILKMSA-N 0 0 242.271 0.764 10 0 BCAERN CCc1cc(CC)n(CC[C@@H]([NH3+])C(=O)[O-])n1 ZINC000132541327 591718187 /nfs/dbraw/zinc/71/81/87/591718187.db2.gz YGNRFLNJXWWWAH-SNVBAGLBSA-N 0 0 225.292 0.810 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@@H]1CCO[C@H]1C ZINC000134550204 591935644 /nfs/dbraw/zinc/93/56/44/591935644.db2.gz CPFWOKZVLFTVOJ-NKWVEPMBSA-N 0 0 241.316 0.941 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccnnc2)C[C@H]1C ZINC000135472689 592013860 /nfs/dbraw/zinc/01/38/60/592013860.db2.gz GTNSMMWXJYDMDP-SCZZXKLOSA-N 0 0 249.270 0.358 10 0 BCAERN Cn1ncc([C@@H]([NH3+])CC(=O)[O-])c1Br ZINC000217595746 592135459 /nfs/dbraw/zinc/13/54/59/592135459.db2.gz CVVZHOBUCUCMDU-YFKPBYRVSA-N 0 0 248.080 0.657 10 0 BCAERN Cc1cnn([C@H]2[C@H](O)C[C@@H]2Nc2nnc(C)o2)c1 ZINC000886079062 592144069 /nfs/dbraw/zinc/14/40/69/592144069.db2.gz CQHMPYAGTFLHMS-IVZWLZJFSA-N 0 0 249.274 0.669 10 0 BCAERN CCNC(=O)[C@H](CO)NC(=O)OC(C)(C)C ZINC000222883530 592507421 /nfs/dbraw/zinc/50/74/21/592507421.db2.gz OYMLZNDFAIWZMG-ZETCQYMHSA-N 0 0 232.280 0.008 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)NCC1CC(O)C1 ZINC000300393023 592510229 /nfs/dbraw/zinc/51/02/29/592510229.db2.gz ZMCYBXJNRAJMHJ-LXKPXOPUSA-N 0 0 227.304 0.689 10 0 BCAERN COc1cc(-c2cc(N)n(C)n2)nn1C ZINC000300996193 592526730 /nfs/dbraw/zinc/52/67/30/592526730.db2.gz WKXIAOKTSLOCOH-UHFFFAOYSA-N 0 0 207.237 0.411 10 0 BCAERN COc1ccccc1OC(=O)[C@@H]1CNC(=O)C1 ZINC000194760905 634407973 /nfs/dbraw/zinc/40/79/73/634407973.db2.gz ZTOHMHFKVHVRGY-QMMMGPOBSA-N 0 0 235.239 0.737 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCc1cnccn1 ZINC000332790849 634422844 /nfs/dbraw/zinc/42/28/44/634422844.db2.gz XYXCODNDQHGWRY-WCBMZHEXSA-N 0 0 220.276 0.727 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccccc1N ZINC000336670924 635199878 /nfs/dbraw/zinc/19/98/78/635199878.db2.gz NKDVCYYKHQCYTA-HTQZYQBOSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1nc2[nH]ccc2c(N[C@H](C)[C@H](C)O)n1 ZINC000336778613 635289400 /nfs/dbraw/zinc/28/94/00/635289400.db2.gz LUKFQFQSOYWVDT-RQJHMYQMSA-N 0 0 220.276 0.869 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)Cc1nc[nH]n1 ZINC000234118526 635548745 /nfs/dbraw/zinc/54/87/45/635548745.db2.gz FUMVTVJAFSSOTC-RKDXNWHRSA-N 0 0 238.291 0.578 10 0 BCAERN COC1CC(NC(=O)c2cccc(=O)[nH]2)C1 ZINC000234667818 635558815 /nfs/dbraw/zinc/55/88/15/635558815.db2.gz FHGKQVHSFCVRMB-UHFFFAOYSA-N 0 0 222.244 0.282 10 0 BCAERN CCn1ncnc1C[C@H](O)c1cn[nH]c1 ZINC000379832106 631242394 /nfs/dbraw/zinc/24/23/94/631242394.db2.gz CYWLLKYZAIPNSM-QMMMGPOBSA-N 0 0 207.237 0.297 10 0 BCAERN CSCCNC(=O)N[C@@H](C)[C@H](C)O ZINC000308291239 631268956 /nfs/dbraw/zinc/26/89/56/631268956.db2.gz DXZOAONWMZHMPJ-BQBZGAKWSA-N 0 0 206.311 0.418 10 0 BCAERN CC[C@@H](C)OCn1cc(N)c(C(N)=O)n1 ZINC000380137366 631270329 /nfs/dbraw/zinc/27/03/29/631270329.db2.gz XYLBLTGJOPCTQI-ZCFIWIBFSA-N 0 0 212.253 0.337 10 0 BCAERN COC[C@@H](C)C(=O)Nc1cc(OC)ncn1 ZINC000157827909 631274879 /nfs/dbraw/zinc/27/48/79/631274879.db2.gz OPMDOCABMHBVBO-SSDOTTSWSA-N 0 0 225.248 0.706 10 0 BCAERN CCCOC(=O)[C@H](C)N[C@H](C)COC ZINC000308616368 631344761 /nfs/dbraw/zinc/34/47/61/631344761.db2.gz RTQPWEBHJLRFRF-BDAKNGLRSA-N 0 0 203.282 0.953 10 0 BCAERN CCCOC(=O)[C@@H](C)N[C@@H](C)COC ZINC000308616369 631345340 /nfs/dbraw/zinc/34/53/40/631345340.db2.gz RTQPWEBHJLRFRF-DTWKUNHWSA-N 0 0 203.282 0.953 10 0 BCAERN CC[C@H](NC(=O)/C=C/SC)C(N)=O ZINC000308504519 631412908 /nfs/dbraw/zinc/41/29/08/631412908.db2.gz YNTYCMDQZYAGSM-OVCGOVNKSA-N 0 0 202.279 0.243 10 0 BCAERN O[C@@H](C[NH2+]Cc1cn[nH]c1)C(F)(F)F ZINC000308506244 631413210 /nfs/dbraw/zinc/41/32/10/631413210.db2.gz FORLCRLQJYUUHR-LURJTMIESA-N 0 0 209.171 0.423 10 0 BCAERN Cc1cnnc(NC[C@H]2CN(C)CCO2)c1 ZINC000234355976 631429707 /nfs/dbraw/zinc/42/97/07/631429707.db2.gz XGNVKDYDOQWONY-JTQLQIEISA-N 0 0 222.292 0.528 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccnc(F)c1 ZINC000084448453 631439801 /nfs/dbraw/zinc/43/98/01/631439801.db2.gz DTVQDSIGCUFHRX-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CC1(O)CCN(C(=O)N2CCOCC2)CC1 ZINC000087780982 631483464 /nfs/dbraw/zinc/48/34/64/631483464.db2.gz WLMKZFQCKBRVRD-UHFFFAOYSA-N 0 0 228.292 0.285 10 0 BCAERN COC(=O)[C@H](NC(C)(C)CO)C1CC1 ZINC000234547680 631582754 /nfs/dbraw/zinc/58/27/54/631582754.db2.gz OXGRJXMVMQTTNF-MRVPVSSYSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H]1C[C@@H](OC(=O)[C@@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000248491006 635676015 /nfs/dbraw/zinc/67/60/15/635676015.db2.gz IKZWXXZEANEQAP-JXUBOQSCSA-N 0 0 241.287 0.622 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@@H]1CNC(=O)C1 ZINC000248741572 635681052 /nfs/dbraw/zinc/68/10/52/635681052.db2.gz AGLDXSUXFGVRPQ-DJLDLDEBSA-N 0 0 227.260 0.091 10 0 BCAERN CCCOCCOC(=O)N(C)[C@H](C)CO ZINC000308835252 631675742 /nfs/dbraw/zinc/67/57/42/631675742.db2.gz KXMFTRBOEWTKEN-SECBINFHSA-N 0 0 219.281 0.862 10 0 BCAERN COC(=O)[C@@H](NCC(C)C)[C@@H]1COC(C)(C)O1 ZINC000725262304 631791483 /nfs/dbraw/zinc/79/14/83/631791483.db2.gz RIAXJIFCHIONLX-UWVGGRQHSA-N 0 0 245.319 0.925 10 0 BCAERN CS(=O)(=O)c1ccc([C@@H]2CC(=O)N2)cc1 ZINC000044257227 631814337 /nfs/dbraw/zinc/81/43/37/631814337.db2.gz MGFQEUAAHPGAIB-VIFPVBQESA-N 0 0 225.269 0.651 10 0 BCAERN CC(C)(F)C(=O)N1CCn2ccnc2C1 ZINC000309054178 631832181 /nfs/dbraw/zinc/83/21/81/631832181.db2.gz RSLXDDYCTRHMRH-UHFFFAOYSA-N 0 0 211.240 0.973 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@H](C)C(=O)OCC ZINC000049375411 631881363 /nfs/dbraw/zinc/88/13/63/631881363.db2.gz OQZXXEPRWWJQQO-SFYZADRCSA-N 0 0 216.281 0.182 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1=COCCC1)C(C)C ZINC000178697043 632032734 /nfs/dbraw/zinc/03/27/34/632032734.db2.gz CKQUAOFTJAOBMH-SNVBAGLBSA-N 0 0 240.303 0.568 10 0 BCAERN C[C@H](O)CNC(=O)c1cnc2nsnc2c1 ZINC000222607444 635732133 /nfs/dbraw/zinc/73/21/33/635732133.db2.gz XDTLNVIUHKLPLE-YFKPBYRVSA-N 0 0 238.272 0.197 10 0 BCAERN CNC(=O)[C@H](NCc1nonc1C)C(C)C ZINC000309627641 632585307 /nfs/dbraw/zinc/58/53/07/632585307.db2.gz GWLDMKUVXDYQJA-SECBINFHSA-N 0 0 226.280 0.238 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1nccc(N(C)C)n1 ZINC000309052723 632631040 /nfs/dbraw/zinc/63/10/40/632631040.db2.gz RVJOVDCATJVQIH-HTQZYQBOSA-N 0 0 210.281 0.724 10 0 BCAERN Cc1nonc1CN[C@H]1CCC(=O)N[C@H]1C ZINC000309833348 632672382 /nfs/dbraw/zinc/67/23/82/632672382.db2.gz ZFIBQHAKJYFNPI-XPUUQOCRSA-N 0 0 224.264 0.135 10 0 BCAERN Cc1nonc1CN[C@H]1CCC(=O)N[C@@H]1C ZINC000309833347 632672674 /nfs/dbraw/zinc/67/26/74/632672674.db2.gz ZFIBQHAKJYFNPI-SVRRBLITSA-N 0 0 224.264 0.135 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N=c1sccn1C ZINC000255652302 632678848 /nfs/dbraw/zinc/67/88/48/632678848.db2.gz LJAIPSREKRCMAK-BQBZGAKWSA-N 0 0 240.284 0.323 10 0 BCAERN COC[C@H](C)C(=O)N1CCCC2(C1)OCCO2 ZINC000179425760 632713800 /nfs/dbraw/zinc/71/38/00/632713800.db2.gz WHUCCGNFWBFAAB-JTQLQIEISA-N 0 0 243.303 0.634 10 0 BCAERN Cn1ncc(C(=O)N2CCC[C@@H]2CCCO)n1 ZINC000310483629 632748158 /nfs/dbraw/zinc/74/81/58/632748158.db2.gz FMDRDJUEPJUWDT-SECBINFHSA-N 0 0 238.291 0.192 10 0 BCAERN CCC[NH2+][C@@H](Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928143 632764677 /nfs/dbraw/zinc/76/46/77/632764677.db2.gz GDHJKCFUFDRCLV-JTQLQIEISA-N 0 0 225.292 0.953 10 0 BCAERN CCOC(=O)[C@H](Cn1cnc(C)c1C)NC ZINC000051928158 632766381 /nfs/dbraw/zinc/76/63/81/632766381.db2.gz JYXKKEUODFYBBH-JTQLQIEISA-N 0 0 225.292 0.651 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)O[C@@H]2CCS(=O)(=O)C2)O1 ZINC000177713746 632867468 /nfs/dbraw/zinc/86/74/68/632867468.db2.gz CQUKEVKMXJYGSH-IWSPIJDZSA-N 0 0 248.300 0.284 10 0 BCAERN COC[C@H](C)C(=O)N=c1sccn1C ZINC000255884926 632896069 /nfs/dbraw/zinc/89/60/69/632896069.db2.gz YGAYGVNGGZFWDI-ZETCQYMHSA-N 0 0 214.290 0.796 10 0 BCAERN OC[C@H]1COCCN1C/C(Cl)=C/Cl ZINC000159259089 632954441 /nfs/dbraw/zinc/95/44/41/632954441.db2.gz FBFUKERFQSKMOS-PFPYCLJUSA-N 0 0 226.103 0.999 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C(F)F ZINC000236549806 632973662 /nfs/dbraw/zinc/97/36/62/632973662.db2.gz DYHAFFAXVVNJKV-BQBZGAKWSA-N 0 0 207.220 0.919 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2nnc(C)[nH]2)C1 ZINC000309379704 632994421 /nfs/dbraw/zinc/99/44/21/632994421.db2.gz RIZOQOFMDRVFNE-SNVBAGLBSA-N 0 0 222.292 0.914 10 0 BCAERN C[C@@H]1C[C@H](O)CN(C(=O)N2CCOCC2)C1 ZINC000334687439 633014660 /nfs/dbraw/zinc/01/46/60/633014660.db2.gz BXAXHOCXMHUGQS-ZJUUUORDSA-N 0 0 228.292 0.141 10 0 BCAERN Nc1cn(Cc2cncc(Cl)c2)nn1 ZINC000703626981 633029816 /nfs/dbraw/zinc/02/98/16/633029816.db2.gz LHPIQUBYXIVANL-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN O=C(C1=COCCO1)N1CC[C@H](CCO)C1 ZINC000162948963 633042603 /nfs/dbraw/zinc/04/26/03/633042603.db2.gz GCZSRWAWYANYQI-SECBINFHSA-N 0 0 227.260 0.106 10 0 BCAERN Nc1ncn(Cc2ncccc2Cl)n1 ZINC000703895148 633046594 /nfs/dbraw/zinc/04/65/94/633046594.db2.gz UOHWIQYCPNVMSF-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN O=C(NCCCn1cccn1)n1ccnc1 ZINC000163918649 633066176 /nfs/dbraw/zinc/06/61/76/633066176.db2.gz FEPVRGFYSNKLTK-UHFFFAOYSA-N 0 0 219.248 0.728 10 0 BCAERN CCCS(=O)(=O)CCn1cc(N)c(C)n1 ZINC000704816583 633093070 /nfs/dbraw/zinc/09/30/70/633093070.db2.gz YLBBSTYICIUNQQ-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN Cc1nn([C@@H](C)C(=O)NC2CC2)cc1N ZINC000704847868 633092876 /nfs/dbraw/zinc/09/28/76/633092876.db2.gz JTZAJPVSVOWXQL-ZETCQYMHSA-N 0 0 208.265 0.613 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCO[C@H](CO)C1 ZINC000167910896 633136193 /nfs/dbraw/zinc/13/61/93/633136193.db2.gz FTYRSZANQFPCFA-VIFPVBQESA-N 0 0 240.234 0.054 10 0 BCAERN C[C@@H](C(N)=O)N(C)C[C@H]1CC1(Cl)Cl ZINC000308227010 633216410 /nfs/dbraw/zinc/21/64/10/633216410.db2.gz FDKFVHRZOOJEIZ-NTSWFWBYSA-N 0 0 225.119 0.986 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)OC1CCCC1 ZINC000310195181 636005893 /nfs/dbraw/zinc/00/58/93/636005893.db2.gz ZJOQCOBGBIBNRO-VIFPVBQESA-N 0 0 242.275 0.252 10 0 BCAERN COC(=O)NCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000049093047 636012560 /nfs/dbraw/zinc/01/25/60/636012560.db2.gz JODWRJJADPGXBI-YUMQZZPRSA-N 0 0 230.264 0.026 10 0 BCAERN COC(=O)NCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000049093056 636012921 /nfs/dbraw/zinc/01/29/21/636012921.db2.gz JODWRJJADPGXBI-HTQZYQBOSA-N 0 0 230.264 0.026 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cc(Cl)nc(N)n1 ZINC000307657732 635991839 /nfs/dbraw/zinc/99/18/39/635991839.db2.gz BOQCNXFOTQAITL-RFZPGFLSSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@@H](OC(=O)[C@@H]1CNC(=O)C1)C1CCOCC1 ZINC000151474203 636080875 /nfs/dbraw/zinc/08/08/75/636080875.db2.gz DFHVTGXTVHJCDQ-SCZZXKLOSA-N 0 0 241.287 0.481 10 0 BCAERN C[C@@H]1CCC[C@]1(O)CNC(=O)n1ccnc1 ZINC000328168839 633740350 /nfs/dbraw/zinc/74/03/50/633740350.db2.gz KAMQOKSJSOGWNV-KOLCDFICSA-N 0 0 223.276 0.992 10 0 BCAERN C[C@@H]1CCC[C@]1(O)CNC(=O)N1CCOCC1 ZINC000328266187 633747659 /nfs/dbraw/zinc/74/76/59/633747659.db2.gz MLEPSHUCCXUVSE-PWSUYJOCSA-N 0 0 242.319 0.579 10 0 BCAERN C[C@H]1CCC[C@@]1(O)CNC(=O)N1CCOCC1 ZINC000328266182 633748089 /nfs/dbraw/zinc/74/80/89/633748089.db2.gz MLEPSHUCCXUVSE-CMPLNLGQSA-N 0 0 242.319 0.579 10 0 BCAERN Cc1nc2ccc(N[C@H](C)[C@@H](C)O)nn2n1 ZINC000309923876 633944582 /nfs/dbraw/zinc/94/45/82/633944582.db2.gz UJXJECSARFVWLS-RNFRBKRXSA-N 0 0 221.264 0.614 10 0 BCAERN Cc1nc2ccc(N[C@@H](C)[C@H](C)O)nn2n1 ZINC000309923874 633945961 /nfs/dbraw/zinc/94/59/61/633945961.db2.gz UJXJECSARFVWLS-BQBZGAKWSA-N 0 0 221.264 0.614 10 0 BCAERN O=C1CCCCN1CSC[C@@H](O)CO ZINC000182757119 633956833 /nfs/dbraw/zinc/95/68/33/633956833.db2.gz QNCVBTOZZXHUGN-QMMMGPOBSA-N 0 0 219.306 0.043 10 0 BCAERN CCn1ccnc1CN[C@]1(C)CCOC1=O ZINC000309952240 633976583 /nfs/dbraw/zinc/97/65/83/633976583.db2.gz GQRIARUVWGHQEO-LLVKDONJSA-N 0 0 223.276 0.698 10 0 BCAERN COC[C@H](C)C(=O)NCCc1ccnn1C ZINC000185865275 634063231 /nfs/dbraw/zinc/06/32/31/634063231.db2.gz CBDQWYPPRPBANA-VIFPVBQESA-N 0 0 225.292 0.361 10 0 BCAERN Cc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000162412710 634134717 /nfs/dbraw/zinc/13/47/17/634134717.db2.gz CHNHEQKZUUCQMU-ZJUUUORDSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000189304630 634177684 /nfs/dbraw/zinc/17/76/84/634177684.db2.gz BKLDQPQYHWNTDL-DTWKUNHWSA-N 0 0 238.291 0.394 10 0 BCAERN CC(C)(C)C(=O)OCSC[C@@H](O)CO ZINC000191170860 634205168 /nfs/dbraw/zinc/20/51/68/634205168.db2.gz DFSOKJZKOUPIFL-ZETCQYMHSA-N 0 0 222.306 0.620 10 0 BCAERN O=C(NC[C@@H]1CC[C@H](O)C1)N1CCOCC1 ZINC000191438053 634211336 /nfs/dbraw/zinc/21/13/36/634211336.db2.gz OXOJPTBIWYIMOF-ZJUUUORDSA-N 0 0 228.292 0.189 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@H]2CCCOC2)C[C@H]1CO ZINC000194345226 634311818 /nfs/dbraw/zinc/31/18/18/634311818.db2.gz ZTSNIFDDDVOECU-UTUOFQBUSA-N 0 0 241.331 0.890 10 0 BCAERN CC[C@H](O)c1cn(Cc2nccn2CC)nn1 ZINC000162854057 635143210 /nfs/dbraw/zinc/14/32/10/635143210.db2.gz PXBWMVJKSUCMMV-JTQLQIEISA-N 0 0 235.291 0.986 10 0 BCAERN CCCCS(=O)(=O)N[C@H](C)[C@H](C)O ZINC000336655087 635200694 /nfs/dbraw/zinc/20/06/94/635200694.db2.gz OIDKAEFSRMPMHM-SFYZADRCSA-N 0 0 209.311 0.475 10 0 BCAERN CN(C[C@@H]1CCOC1)CC(F)(F)CN ZINC000398997751 635201456 /nfs/dbraw/zinc/20/14/56/635201456.db2.gz SSSQJRPECVSOBM-QMMMGPOBSA-N 0 0 208.252 0.549 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000336649701 635202358 /nfs/dbraw/zinc/20/23/58/635202358.db2.gz HLJRBKBCBUGVBY-YUMQZZPRSA-N 0 0 209.311 0.331 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCC[C@H]1CO ZINC000234081175 635546661 /nfs/dbraw/zinc/54/66/61/635546661.db2.gz SGCBCRAYZKXESW-GARJFASQSA-N 0 0 227.304 0.785 10 0 BCAERN O=C(C1CCCCC1)N1CCOC[C@@H]1CO ZINC000096644846 635622275 /nfs/dbraw/zinc/62/22/75/635622275.db2.gz SOEFDNJNXXYFNJ-NSHDSACASA-N 0 0 227.304 0.786 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ccc(C(=O)N(C)C)cn1 ZINC000343804852 636777676 /nfs/dbraw/zinc/77/76/76/636777676.db2.gz KAKNUMRUIOTCTC-DTWKUNHWSA-N 0 0 237.303 0.965 10 0 BCAERN C[C@@H](NS(=O)(=O)c1cccnc1)[C@H](C)O ZINC000344894293 636998012 /nfs/dbraw/zinc/99/80/12/636998012.db2.gz FNFISFLNWJGJIY-SFYZADRCSA-N 0 0 230.289 0.129 10 0 BCAERN Cc1noc(C)c1S(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000344918403 637000643 /nfs/dbraw/zinc/00/06/43/637000643.db2.gz RCWYKVXDORIICJ-FSPLSTOPSA-N 0 0 248.304 0.339 10 0 BCAERN CCCCN(C)S(=O)(=O)N[C@H](C)[C@H](C)O ZINC000344967936 637007217 /nfs/dbraw/zinc/00/72/17/637007217.db2.gz XZIQEGKRVIBSEU-BDAKNGLRSA-N 0 0 238.353 0.322 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1ccc(O)cc1 ZINC000346364298 637091166 /nfs/dbraw/zinc/09/11/66/637091166.db2.gz CIUOKSGNCXGLMT-DTWKUNHWSA-N 0 0 223.272 0.820 10 0 BCAERN CCc1nnc(C)cc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346360683 637091359 /nfs/dbraw/zinc/09/13/59/637091359.db2.gz BFJSNWYZHIXOSF-DTWKUNHWSA-N 0 0 237.303 0.847 10 0 BCAERN CCc1nnc(C)cc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346360684 637091616 /nfs/dbraw/zinc/09/16/16/637091616.db2.gz BFJSNWYZHIXOSF-IUCAKERBSA-N 0 0 237.303 0.847 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)COc1ccccc1 ZINC000346386436 637096571 /nfs/dbraw/zinc/09/65/71/637096571.db2.gz GNEJGSTXBSVVAM-NXEZZACHSA-N 0 0 223.272 0.951 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)COC(C)(C)C ZINC000346399211 637104540 /nfs/dbraw/zinc/10/45/40/637104540.db2.gz KXHIVFCOOVUMEQ-JGVFFNPUSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(=O)[nH]c1 ZINC000346410718 637110356 /nfs/dbraw/zinc/11/03/56/637110356.db2.gz MSGLQMQFNLYRNZ-NKWVEPMBSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H](NC(=O)CC[C@@H]1CCCO1)[C@H](C)O ZINC000346419570 637112069 /nfs/dbraw/zinc/11/20/69/637112069.db2.gz OEBPEAORHUINEU-UTLUCORTSA-N 0 0 215.293 0.831 10 0 BCAERN COC(C)(C)CC(=O)N[C@@H](C)[C@@H](C)O ZINC000346420952 637115230 /nfs/dbraw/zinc/11/52/30/637115230.db2.gz AMFMNJLYSILDBL-JGVFFNPUSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)COc1ccccc1O)[C@H](C)O ZINC000346426903 637131873 /nfs/dbraw/zinc/13/18/73/637131873.db2.gz CLITYBITZUFHQI-BDAKNGLRSA-N 0 0 239.271 0.657 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@@H](C)[C@H](C)O)C1 ZINC000346452003 637142112 /nfs/dbraw/zinc/14/21/12/637142112.db2.gz FEZJTCNLROWKKR-QXEWZRGKSA-N 0 0 242.319 0.130 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@H](C)[C@@H](C)O)C1 ZINC000346452000 637142457 /nfs/dbraw/zinc/14/24/57/637142457.db2.gz FEZJTCNLROWKKR-KKZNHRDASA-N 0 0 242.319 0.130 10 0 BCAERN Cc1cc(C(=O)N[C@H](C)[C@H](C)O)n(C)n1 ZINC000346507094 637158939 /nfs/dbraw/zinc/15/89/39/637158939.db2.gz NRCDCTSJSTVGQO-SFYZADRCSA-N 0 0 211.265 0.228 10 0 BCAERN COC1(CC(=O)N[C@@H](C)[C@@H](C)O)CCC1 ZINC000346511926 637160804 /nfs/dbraw/zinc/16/08/04/637160804.db2.gz PAFPUNDATAICIG-DTWKUNHWSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(N(C)C)nc1 ZINC000346537015 637163859 /nfs/dbraw/zinc/16/38/59/637163859.db2.gz XFPWGBGVEWYOTA-RKDXNWHRSA-N 0 0 237.303 0.647 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CNC(=O)C(C)(C)C ZINC000346524258 637164477 /nfs/dbraw/zinc/16/44/77/637164477.db2.gz SQCICVRHUWCKLJ-YUMQZZPRSA-N 0 0 230.308 0.034 10 0 BCAERN C[C@@H](NC(=O)CNC(=O)C(C)(C)C)[C@H](C)O ZINC000346524257 637165503 /nfs/dbraw/zinc/16/55/03/637165503.db2.gz SQCICVRHUWCKLJ-SFYZADRCSA-N 0 0 230.308 0.034 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909160881 639159583 /nfs/dbraw/zinc/15/95/83/639159583.db2.gz XLQABUHNUQZKRA-OPRDCNLKSA-N 0 0 237.303 0.720 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@H]1n1cccn1)c1ccoc1 ZINC000909159454 639159952 /nfs/dbraw/zinc/15/99/52/639159952.db2.gz HJIWLKNOLAUYJM-VWYCJHECSA-N 0 0 247.254 0.580 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909149795 639162135 /nfs/dbraw/zinc/16/21/35/639162135.db2.gz RBHNWVWXLTVVMY-FOGDFJRCSA-N 0 0 235.287 0.640 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@H]1n1cccn1)[C@H]1CC12CC2 ZINC000909196465 639171340 /nfs/dbraw/zinc/17/13/40/639171340.db2.gz RLQIOZUOWRVZTR-ZNSHCXBVSA-N 0 0 247.298 0.474 10 0 BCAERN CN1CCO[C@H](CNc2cc(F)ncn2)C1 ZINC000150136503 639376250 /nfs/dbraw/zinc/37/62/50/639376250.db2.gz DDGSYPAIQNBLFS-MRVPVSSYSA-N 0 0 226.255 0.358 10 0 BCAERN O=C([C@H]1CCC=CO1)N1CC[C@@H](n2ccnn2)C1 ZINC000911830383 639842337 /nfs/dbraw/zinc/84/23/37/639842337.db2.gz LIKBOLPFNYOSDP-GHMZBOCLSA-N 0 0 248.286 0.744 10 0 BCAERN [NH3+][C@@H](Cc1cncc(Br)c1)C(=O)[O-] ZINC000044286801 640170977 /nfs/dbraw/zinc/17/09/77/640170977.db2.gz JBBBFGWNCKSSFD-ZETCQYMHSA-N 0 0 245.076 0.799 10 0 BCAERN CC(C)Cc1nc(-c2nonc2N)n(C)n1 ZINC000055163735 640439313 /nfs/dbraw/zinc/43/93/13/640439313.db2.gz OYXZYTDBQUBWPR-UHFFFAOYSA-N 0 0 222.252 0.646 10 0 BCAERN Cn1nc(C(C)(C)C)nc1-c1nc(N)n[nH]1 ZINC000055170053 640439604 /nfs/dbraw/zinc/43/96/04/640439604.db2.gz RFIPGIPNAJFGCT-UHFFFAOYSA-N 0 0 221.268 0.480 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)cn1)[C@@H]1CCCO1 ZINC000156777985 640502616 /nfs/dbraw/zinc/50/26/16/640502616.db2.gz AZENYWFZRUJLRT-KCJUWKMLSA-N 0 0 235.287 0.961 10 0 BCAERN Nc1ccc(C(=O)NC[C@H]2CCC[C@H]2O)nc1 ZINC000156900881 640517222 /nfs/dbraw/zinc/51/72/22/640517222.db2.gz CGJZOEUADIEBOR-LDYMZIIASA-N 0 0 235.287 0.555 10 0 BCAERN NC(=O)[C@@H]1COCCN1c1nc(Cl)cs1 ZINC000165232266 640551557 /nfs/dbraw/zinc/55/15/57/640551557.db2.gz TVLDJRSPNDBCAO-YFKPBYRVSA-N 0 0 247.707 0.487 10 0 BCAERN CCOC(=O)[C@H](Cn1cccn1)NC1CC1 ZINC000045434527 640556605 /nfs/dbraw/zinc/55/66/05/640556605.db2.gz ALIYHHIECVGWSP-JTQLQIEISA-N 0 0 223.276 0.567 10 0 BCAERN CCCN[C@@H](Cn1cc(C)cn1)C(=O)OC ZINC000045436284 640556808 /nfs/dbraw/zinc/55/68/08/640556808.db2.gz IHFZTBURTWOCLZ-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@H](Cn1cnc2ccccc21)C(=O)[O-] ZINC000045434118 640558232 /nfs/dbraw/zinc/55/82/32/640558232.db2.gz YROBAFBNLBPKAQ-SECBINFHSA-N 0 0 219.244 0.709 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CSC(=O)N1 ZINC000157038212 640563790 /nfs/dbraw/zinc/56/37/90/640563790.db2.gz VNWNTCXBGRGDRB-RNFRBKRXSA-N 0 0 216.306 0.972 10 0 BCAERN CC[NH2+][C@](C)(Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459814 640563890 /nfs/dbraw/zinc/56/38/90/640563890.db2.gz RARRUFQILGUIHJ-SNVBAGLBSA-N 0 0 226.280 0.348 10 0 BCAERN CCC[NH2+][C@H](Cn1ccnc1CC)C(=O)[O-] ZINC000045460443 640566741 /nfs/dbraw/zinc/56/67/41/640566741.db2.gz TVLHUUDHULLSRF-SECBINFHSA-N 0 0 225.292 0.898 10 0 BCAERN Cc1c(C(=O)NC(C)C)nn2c1OCC2 ZINC000223831602 640588707 /nfs/dbraw/zinc/58/87/07/640588707.db2.gz HLEVBCWLZIETLJ-UHFFFAOYSA-N 0 0 209.249 0.722 10 0 BCAERN C[C@@H](O)CNC(=O)c1nn2c(c1Cl)OCC2 ZINC000223840144 640590005 /nfs/dbraw/zinc/59/00/05/640590005.db2.gz OBIKBXQWTDHBJC-RXMQYKEDSA-N 0 0 245.666 0.040 10 0 BCAERN CCCNC(=O)CCn1ncc2c1c(C)nn2C ZINC000223857233 640590419 /nfs/dbraw/zinc/59/04/19/640590419.db2.gz ZICXPHXHXCNAMZ-UHFFFAOYSA-N 0 0 249.318 0.995 10 0 BCAERN CC(C)C[C@@H](O)CNC(=O)N1CCOCC1 ZINC000224279296 640605480 /nfs/dbraw/zinc/60/54/80/640605480.db2.gz LMGKNOLEJFOLJG-SNVBAGLBSA-N 0 0 230.308 0.435 10 0 BCAERN CCONC(=O)N1CCN(C[C@H](O)CC)CC1 ZINC000166561498 640648976 /nfs/dbraw/zinc/64/89/76/640648976.db2.gz DTBLXYMQVJFREI-SNVBAGLBSA-N 0 0 245.323 0.036 10 0 BCAERN Cc1c(N)n[nH]c1[C@@H]1CCCCS1(=O)=O ZINC000167745273 640745403 /nfs/dbraw/zinc/74/54/03/640745403.db2.gz XIXKCPYARZUYIG-ZETCQYMHSA-N 0 0 229.305 0.940 10 0 BCAERN C[C@@H]1CN(C(=O)n2ccnc2)CC[C@@H]1O ZINC000167899763 640757274 /nfs/dbraw/zinc/75/72/74/640757274.db2.gz PGCOGTKUVWQOFB-BDAKNGLRSA-N 0 0 209.249 0.554 10 0 BCAERN CCOC(=O)c1noc([C@@H](C)S(C)(=O)=O)n1 ZINC000167890951 640759736 /nfs/dbraw/zinc/75/97/36/640759736.db2.gz VYNMVJMPTJBSJF-RXMQYKEDSA-N 0 0 248.260 0.352 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@H]2CO)n1C ZINC000168498060 640809610 /nfs/dbraw/zinc/80/96/10/640809610.db2.gz LWWZSCBJKUPLFE-SNVBAGLBSA-N 0 0 238.287 0.167 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@H]2CO)n1 ZINC000168521289 640810564 /nfs/dbraw/zinc/81/05/64/640810564.db2.gz GBODNMCMRVPHBQ-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN Cc1ccc(CC(=O)N2CCOC[C@@H]2CO)cc1 ZINC000168600204 640816506 /nfs/dbraw/zinc/81/65/06/640816506.db2.gz UMOSWTIJLRBBKF-ZDUSSCGKSA-N 0 0 249.310 0.757 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@]1(O)CCOC1 ZINC000227187445 640818110 /nfs/dbraw/zinc/81/81/10/640818110.db2.gz MOSGGOJPYIFUED-NHCYSSNCSA-N 0 0 243.303 0.069 10 0 BCAERN CCc1c(N)n(C)nc1-c1cnn(C)c1 ZINC000168771243 640824631 /nfs/dbraw/zinc/82/46/31/640824631.db2.gz SLQNASWAYNTUJU-UHFFFAOYSA-N 0 0 205.265 0.965 10 0 BCAERN CCC1(CNC(=O)[C@@H](N)CC(N)=O)CCCC1 ZINC000227806363 640849727 /nfs/dbraw/zinc/84/97/27/640849727.db2.gz RZABTOMBTVRJEZ-VIFPVBQESA-N 0 0 241.335 0.276 10 0 BCAERN CN(C)S(=O)(=O)Nc1cccnc1Cl ZINC000227869376 640852439 /nfs/dbraw/zinc/85/24/39/640852439.db2.gz QCPYJXAFRCMKDI-UHFFFAOYSA-N 0 0 235.696 0.953 10 0 BCAERN O=c1c(-c2cccs2)cnc2n1[C@H](O)CN2 ZINC000675062854 640951069 /nfs/dbraw/zinc/95/10/69/640951069.db2.gz RIIUAOVGUCCVTH-MRVPVSSYSA-N 0 0 235.268 0.888 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1cccnc1 ZINC000171174539 640961351 /nfs/dbraw/zinc/96/13/51/640961351.db2.gz XDGBSBUCVDQACQ-UWVGGRQHSA-N 0 0 235.239 0.934 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCOC(C)C ZINC000171229225 640964934 /nfs/dbraw/zinc/96/49/34/640964934.db2.gz HUARQYOXMOERJZ-DTWKUNHWSA-N 0 0 230.260 0.764 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@@H]1CCOC1 ZINC000171228956 640965522 /nfs/dbraw/zinc/96/55/22/640965522.db2.gz ZNRSSDFNABGTSQ-IWSPIJDZSA-N 0 0 228.244 0.375 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC(F)(F)F ZINC000171229008 640965884 /nfs/dbraw/zinc/96/58/84/640965884.db2.gz RHXWKEBKWCNVGH-UHNVWZDZSA-N 0 0 226.150 0.901 10 0 BCAERN CCOCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000171229075 640965902 /nfs/dbraw/zinc/96/59/02/640965902.db2.gz JOJYWBRCOSDPDZ-HTQZYQBOSA-N 0 0 216.233 0.375 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C[C@H](C)OC)C1 ZINC000171470582 640976685 /nfs/dbraw/zinc/97/66/85/640976685.db2.gz FMTUQYGGFFPSNU-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN O=C(c1cccnc1F)N1CCO[C@@H](CO)C1 ZINC000229921812 640994503 /nfs/dbraw/zinc/99/45/03/640994503.db2.gz AWNFTACQWFJJAM-MRVPVSSYSA-N 0 0 240.234 0.054 10 0 BCAERN COC(=O)[C@H](CCn1ccnc1)NC1CC1 ZINC000062534912 641057821 /nfs/dbraw/zinc/05/78/21/641057821.db2.gz ONLAJSBJTVFYHN-JTQLQIEISA-N 0 0 223.276 0.567 10 0 BCAERN CCC[NH2+][C@@H](CCn1ccnc1)C(=O)[O-] ZINC000062534863 641058022 /nfs/dbraw/zinc/05/80/22/641058022.db2.gz LHKHTDRKZGIMPM-VIFPVBQESA-N 0 0 211.265 0.726 10 0 BCAERN CCN[C@@H](CCn1ccnc1C)C(=O)OC ZINC000062535036 641058077 /nfs/dbraw/zinc/05/80/77/641058077.db2.gz JYWWOVQEKSKOCX-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN O=C([O-])[C@@H](CCn1cccn1)[NH2+]C1CC1 ZINC000062535598 641058091 /nfs/dbraw/zinc/05/80/91/641058091.db2.gz MXVGZBKSVMSOGT-SECBINFHSA-N 0 0 209.249 0.478 10 0 BCAERN CCN[C@@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535937 641058904 /nfs/dbraw/zinc/05/89/04/641058904.db2.gz RLPFDIWWHVBSMB-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CC[NH2+][C@@H](CCn1ccnc1CC)C(=O)[O-] ZINC000062537305 641059052 /nfs/dbraw/zinc/05/90/52/641059052.db2.gz DNKARGYUDPWIDS-VIFPVBQESA-N 0 0 225.292 0.898 10 0 BCAERN CCC[NH2+][C@@H](CCn1cncn1)C(=O)[O-] ZINC000062535703 641059561 /nfs/dbraw/zinc/05/95/61/641059561.db2.gz SRVZHCPQPAMCDI-QMMMGPOBSA-N 0 0 212.253 0.121 10 0 BCAERN CCc1nccn1CC[C@@H]([NH2+]C)C(=O)[O-] ZINC000062537367 641059955 /nfs/dbraw/zinc/05/99/55/641059955.db2.gz BHIFNHRTZGGTMF-MRVPVSSYSA-N 0 0 211.265 0.508 10 0 BCAERN COC(=O)[C@H](CCn1cncn1)NC(C)C ZINC000062535826 641060158 /nfs/dbraw/zinc/06/01/58/641060158.db2.gz OBGQMDGFJSRPGI-VIFPVBQESA-N 0 0 226.280 0.208 10 0 BCAERN COC1CC(Nc2ccc(C(N)=O)nn2)C1 ZINC000230600243 641071955 /nfs/dbraw/zinc/07/19/55/641071955.db2.gz ZFTNHRUOTDVFLY-UHFFFAOYSA-N 0 0 222.248 0.165 10 0 BCAERN CCN(CCC[NH+](C)C)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000230701531 641084204 /nfs/dbraw/zinc/08/42/04/641084204.db2.gz OYAOETCHELQQNS-VHSXEESVSA-N 0 0 242.319 0.507 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)Nc1cn(C)nc1C ZINC000172765235 641111450 /nfs/dbraw/zinc/11/14/50/641111450.db2.gz ZUDHEGZXBBGSEB-SFYZADRCSA-N 0 0 237.259 0.476 10 0 BCAERN COC[C@@H](N)c1nc(-c2cncs2)no1 ZINC000088001265 641144855 /nfs/dbraw/zinc/14/48/55/641144855.db2.gz IJQQKWFOYLGYEG-RXMQYKEDSA-N 0 0 226.261 0.839 10 0 BCAERN C[C@@H](O)C1CCN(CN2CCOC2=S)CC1 ZINC000173357492 641171952 /nfs/dbraw/zinc/17/19/52/641171952.db2.gz IPPIBVMZFRIEAX-SECBINFHSA-N 0 0 244.360 0.654 10 0 BCAERN CC[C@@H](O)CN1CCN(CCC(C)=O)CC1 ZINC000173451157 641178720 /nfs/dbraw/zinc/17/87/20/641178720.db2.gz CYLAMCYOSPHFIJ-GFCCVEGCSA-N 0 0 228.336 0.354 10 0 BCAERN COC[C@@H](N)c1nc(-c2cscn2)no1 ZINC000088001271 641225286 /nfs/dbraw/zinc/22/52/86/641225286.db2.gz VDWNDLXLTCYCPO-RXMQYKEDSA-N 0 0 226.261 0.839 10 0 BCAERN COCCCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000174515351 641300300 /nfs/dbraw/zinc/30/03/00/641300300.db2.gz YXPFJMFVOSUILK-SECBINFHSA-N 0 0 229.276 0.482 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2cn(C)nn2)C1 ZINC000232580296 641307182 /nfs/dbraw/zinc/30/71/82/641307182.db2.gz QDTQYJMEKRFYTM-SNVBAGLBSA-N 0 0 222.292 0.616 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2nnn(C)n2)C1 ZINC000232617370 641307285 /nfs/dbraw/zinc/30/72/85/641307285.db2.gz MXUKORFSRNSMTD-VIFPVBQESA-N 0 0 223.280 0.011 10 0 BCAERN OC[C@H]1CN(c2nccs2)CCO1 ZINC000088093851 641313092 /nfs/dbraw/zinc/31/30/92/641313092.db2.gz PDMZOQHZUKBBFA-SSDOTTSWSA-N 0 0 200.263 0.341 10 0 BCAERN Cc1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])nc1 ZINC000088136449 641318235 /nfs/dbraw/zinc/31/82/35/641318235.db2.gz NEAPJOYIAZAFGL-RKDXNWHRSA-N 0 0 206.245 0.778 10 0 BCAERN CC[NH+]1CCC(O)(C(F)(F)CN)CC1 ZINC000675073804 641322881 /nfs/dbraw/zinc/32/28/81/641322881.db2.gz NNZFCGMTUIPRNE-UHFFFAOYSA-N 0 0 208.252 0.427 10 0 BCAERN COC(=O)C1(N)CC(NC(=O)CC(C)C)C1 ZINC000675074237 641325353 /nfs/dbraw/zinc/32/53/53/641325353.db2.gz RVXNEEDXTUKORV-UHFFFAOYSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]n1 ZINC000935597153 641441701 /nfs/dbraw/zinc/44/17/01/641441701.db2.gz IFKKNZHWHZMOSX-JGVFFNPUSA-N 0 0 224.264 0.948 10 0 BCAERN [NH3+][C@@H](C(=O)NC[C@@H]1CCC[C@@H]1O)c1ccccc1 ZINC000089169797 641512568 /nfs/dbraw/zinc/51/25/68/641512568.db2.gz MZZITIYTNPEZOE-RWMBFGLXSA-N 0 0 248.326 0.964 10 0 BCAERN C[C@@H](CNC(=O)[C@H](N)CC(N)=O)c1ccccc1 ZINC000040857825 641537898 /nfs/dbraw/zinc/53/78/98/641537898.db2.gz OPKIXOPSLGILBD-GXSJLCMTSA-N 0 0 249.314 0.109 10 0 BCAERN CC(C)n1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000232773595 641570892 /nfs/dbraw/zinc/57/08/92/641570892.db2.gz CUYOGPXEOAMCDE-ZJUUUORDSA-N 0 0 223.276 0.852 10 0 BCAERN CN(CCCCCO)C(=O)n1ccnc1 ZINC000227158264 641603370 /nfs/dbraw/zinc/60/33/70/641603370.db2.gz ONOAVGYWAWLUPM-UHFFFAOYSA-N 0 0 211.265 0.946 10 0 BCAERN CCCN[C@H](Cn1cccn1)C(=O)OCC ZINC000045434954 641612745 /nfs/dbraw/zinc/61/27/45/641612745.db2.gz QRDGEUCRXHCTAX-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN CCC[NH2+][C@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435853 641612847 /nfs/dbraw/zinc/61/28/47/641612847.db2.gz DWTDANQZVBGNOJ-SNVBAGLBSA-N 0 0 226.280 0.511 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC1CCOCC1 ZINC000158457585 641635063 /nfs/dbraw/zinc/63/50/63/641635063.db2.gz MBUXZVBOGJZADI-RKDXNWHRSA-N 0 0 228.244 0.518 10 0 BCAERN O=C(C1CC=CC1)N1CCOC[C@@H]1CO ZINC000159153114 641668135 /nfs/dbraw/zinc/66/81/35/641668135.db2.gz LKDCKVNRSZRGBY-JTQLQIEISA-N 0 0 211.261 0.172 10 0 BCAERN O=C([C@H]1CC=CCC1)N1CCOC[C@@H]1CO ZINC000159162456 641670499 /nfs/dbraw/zinc/67/04/99/641670499.db2.gz WTHUBGRHRWHCQE-QWRGUYRKSA-N 0 0 225.288 0.562 10 0 BCAERN CCn1cncc1CN1CCOC[C@H]1CO ZINC000159288885 641675615 /nfs/dbraw/zinc/67/56/15/641675615.db2.gz NYXBOLQKGIEEGV-LLVKDONJSA-N 0 0 225.292 0.096 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)n1ccnc1 ZINC000324308198 641696228 /nfs/dbraw/zinc/69/62/28/641696228.db2.gz YDQVSIKOFCUXQZ-QMMMGPOBSA-N 0 0 211.265 0.848 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)C[C@H](C)OC ZINC000187646903 641719266 /nfs/dbraw/zinc/71/92/66/641719266.db2.gz FRKZUHJSOXTNEH-JOYOIKCWSA-N 0 0 243.303 0.966 10 0 BCAERN C#C[C@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000187732595 641722958 /nfs/dbraw/zinc/72/29/58/641722958.db2.gz HTMCSUWNMMGTNR-DTWKUNHWSA-N 0 0 225.292 0.078 10 0 BCAERN CO[C@@H](C)CCOC(=O)[C@H]1CNC(=O)C1 ZINC000174821128 641872105 /nfs/dbraw/zinc/87/21/05/641872105.db2.gz HGZLGQXRLLJKCX-JGVFFNPUSA-N 0 0 215.249 0.091 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1CCN(C)C(=O)C1 ZINC000190747531 641884484 /nfs/dbraw/zinc/88/44/84/641884484.db2.gz GLMVVIXETJDZMU-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1CNC(=O)C1 ZINC000190772863 641884823 /nfs/dbraw/zinc/88/48/23/641884823.db2.gz ZRVHGVISDJOCLP-YUMQZZPRSA-N 0 0 215.249 0.091 10 0 BCAERN CC(=O)N1CC(C(=O)O[C@@H](C)[C@H]2CCOC2)C1 ZINC000190822996 641889300 /nfs/dbraw/zinc/88/93/00/641889300.db2.gz SGYOFMLETGKASO-WPRPVWTQSA-N 0 0 241.287 0.433 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(C)OCCCO2)O1 ZINC000191148741 641904195 /nfs/dbraw/zinc/90/41/95/641904195.db2.gz VHUFMHXNHKVWOO-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN CC(C)(C)C(=O)OCSC[C@H](O)CO ZINC000191170845 641905200 /nfs/dbraw/zinc/90/52/00/641905200.db2.gz DFSOKJZKOUPIFL-SSDOTTSWSA-N 0 0 222.306 0.620 10 0 BCAERN O=C(NC[C@H]1CC[C@H](O)C1)N1CCOCC1 ZINC000191438082 641919809 /nfs/dbraw/zinc/91/98/09/641919809.db2.gz OXOJPTBIWYIMOF-UWVGGRQHSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(N1CCn2ccnc2C1)C(F)(F)F ZINC000078739848 641949279 /nfs/dbraw/zinc/94/92/79/641949279.db2.gz ZXEQOUKYTCTFHV-UHFFFAOYSA-N 0 0 219.166 0.788 10 0 BCAERN C[C@H](OC(=O)[C@H]1CCCO[C@H]1C)C(N)=O ZINC000192105240 641961826 /nfs/dbraw/zinc/96/18/26/641961826.db2.gz DSGTVSWKHFSEFC-FXQIFTODSA-N 0 0 215.249 0.219 10 0 BCAERN CC(=O)NCCCOC(=O)[C@@H]1CCCO[C@H]1C ZINC000192106736 641963120 /nfs/dbraw/zinc/96/31/20/641963120.db2.gz QSESGFMOKNGHGX-GXSJLCMTSA-N 0 0 243.303 0.871 10 0 BCAERN Nc1ncnc2c1nnn2C1CCCC1 ZINC000238626998 642361150 /nfs/dbraw/zinc/36/11/50/642361150.db2.gz BNRYZUTXSZYIGH-UHFFFAOYSA-N 0 0 204.237 0.919 10 0 BCAERN CNS(=O)(=O)c1ccc2[nH]c(C)nc2c1 ZINC000077338459 642378417 /nfs/dbraw/zinc/37/84/17/642378417.db2.gz VNVGNMDXHNJASI-UHFFFAOYSA-N 0 0 225.273 0.779 10 0 BCAERN O=C([C@H]1CCOC1)N1CCOc2ccncc21 ZINC000174910348 642585803 /nfs/dbraw/zinc/58/58/03/642585803.db2.gz MAHPKHGROOJOBG-VIFPVBQESA-N 0 0 234.255 0.844 10 0 BCAERN CCOC(=O)[C@H](C)OC(=O)[C@@H](C)COC ZINC000174971430 642646805 /nfs/dbraw/zinc/64/68/05/642646805.db2.gz NQCYVSALGCEVPL-YUMQZZPRSA-N 0 0 218.249 0.764 10 0 BCAERN Nc1nc(Cl)cc(N2CC[C@H](CCO)C2)n1 ZINC000078366275 642660848 /nfs/dbraw/zinc/66/08/48/642660848.db2.gz QGQNGDXXSYQBPV-SSDOTTSWSA-N 0 0 242.710 0.921 10 0 BCAERN CCOC(=O)CNC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233671953 642682953 /nfs/dbraw/zinc/68/29/53/642682953.db2.gz CALSALRZQXLUHH-RKDXNWHRSA-N 0 0 229.276 0.481 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCC(=O)OC ZINC000233938669 642710380 /nfs/dbraw/zinc/71/03/80/642710380.db2.gz FWJFZPKRYHVPME-IUCAKERBSA-N 0 0 229.276 0.481 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC1(CO)CC1 ZINC000233938452 642710444 /nfs/dbraw/zinc/71/04/44/642710444.db2.gz TYBVXVCFZCNZDP-UWVGGRQHSA-N 0 0 227.304 0.690 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(C)(C)O ZINC000233938040 642711094 /nfs/dbraw/zinc/71/10/94/642711094.db2.gz FIRVGTDMHFGHNM-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1nc[nH]n1 ZINC000233941620 642712647 /nfs/dbraw/zinc/71/26/47/642712647.db2.gz MQGFLIVZDHNCSS-YUMQZZPRSA-N 0 0 224.264 0.236 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)O ZINC000233940847 642713435 /nfs/dbraw/zinc/71/34/35/642713435.db2.gz IGVJJVUSSIYGQV-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2nccs2)C1 ZINC000306367857 642740500 /nfs/dbraw/zinc/74/05/00/642740500.db2.gz KHKOAEFZCCEUPC-YUMQZZPRSA-N 0 0 214.290 0.729 10 0 BCAERN NC(=O)[C@@H]1COCCN1CCCCCCCO ZINC000179724934 642741820 /nfs/dbraw/zinc/74/18/20/642741820.db2.gz NTJYENNSBCTLBN-NSHDSACASA-N 0 0 244.335 0.115 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)Oc2cnn(C)c2)O1 ZINC000179929651 642756120 /nfs/dbraw/zinc/75/61/20/642756120.db2.gz REJJSLVLMUNCSP-VXNVDRBHSA-N 0 0 210.233 0.893 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Oc2cnn(C)c2)O1 ZINC000179929694 642756361 /nfs/dbraw/zinc/75/63/61/642756361.db2.gz REJJSLVLMUNCSP-CBAPKCEASA-N 0 0 210.233 0.893 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)Oc1cnn(C)c1 ZINC000179923072 642757365 /nfs/dbraw/zinc/75/73/65/642757365.db2.gz NKMCLZFRGUBMMA-JGVFFNPUSA-N 0 0 224.216 0.135 10 0 BCAERN CCCc1nccn1C[C@](C)(N)C(=O)OC ZINC000069964573 642945107 /nfs/dbraw/zinc/94/51/07/642945107.db2.gz UOZCEQDGSXRFSS-NSHDSACASA-N 0 0 225.292 0.726 10 0 BCAERN [NH3+][C@H](CCn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019389 642957220 /nfs/dbraw/zinc/95/72/20/642957220.db2.gz USQURACSBPDGPS-ZCFIWIBFSA-N 0 0 237.181 0.704 10 0 BCAERN C[C@]([NH3+])(Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019399 642958168 /nfs/dbraw/zinc/95/81/68/642958168.db2.gz YVVSXTLOFSZDQV-ZETCQYMHSA-N 0 0 237.181 0.704 10 0 BCAERN CCN[C@@](C)(Cn1ccc(C)n1)C(=O)OC ZINC000070686295 643058539 /nfs/dbraw/zinc/05/85/39/643058539.db2.gz WSQGUYUCTWVULL-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@](Cn1nccc1C)(C(=O)[O-])C1CC1 ZINC000070686774 643058648 /nfs/dbraw/zinc/05/86/48/643058648.db2.gz NPPRLJVQNVKNDY-NSHDSACASA-N 0 0 223.276 0.644 10 0 BCAERN CCN[C@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686675 643059459 /nfs/dbraw/zinc/05/94/59/643059459.db2.gz BBIFRHVBOGVFSB-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@](Cn1ccc(C)n1)(C(=O)[O-])C1CC1 ZINC000070686293 643059479 /nfs/dbraw/zinc/05/94/79/643059479.db2.gz XLCIKGHYKZPGPL-NSHDSACASA-N 0 0 223.276 0.644 10 0 BCAERN COC(=O)[C@H](Cn1nccc1C)NC1CC1 ZINC000070687109 643060890 /nfs/dbraw/zinc/06/08/90/643060890.db2.gz LACJDYRELDHJPN-JTQLQIEISA-N 0 0 223.276 0.485 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1nccs1 ZINC000306537164 643175724 /nfs/dbraw/zinc/17/57/24/643175724.db2.gz NSLUFHRLCGUAIN-NTSWFWBYSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cnc(Cl)cn1 ZINC000306740597 643224966 /nfs/dbraw/zinc/22/49/66/643224966.db2.gz CHGRRLZPRVFTDU-PHDIDXHHSA-N 0 0 229.667 0.629 10 0 BCAERN CCC[C@H]([NH2+][C@@H]1CCN(C(C)C)C1=O)C(=O)[O-] ZINC000185053724 643262333 /nfs/dbraw/zinc/26/23/33/643262333.db2.gz OUBIASUBPMLTII-ZJUUUORDSA-N 0 0 242.319 0.839 10 0 BCAERN CC(C)C(=O)CCCN1CC[C@H]1C(N)=O ZINC000757142098 643301863 /nfs/dbraw/zinc/30/18/63/643301863.db2.gz GQECYZNKDJWZNE-VIFPVBQESA-N 0 0 212.293 0.551 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)[C@H]1CC1(Cl)Cl ZINC000306154334 643305130 /nfs/dbraw/zinc/30/51/30/643305130.db2.gz BGYKYJGNFAAHPE-KVQBGUIXSA-N 0 0 224.087 0.677 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCC2(C)OCCO2)O1 ZINC000185509145 643319046 /nfs/dbraw/zinc/31/90/46/643319046.db2.gz DOBQPSPOGTWWDF-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)C(C)(C)F)C1 ZINC000306972955 643332625 /nfs/dbraw/zinc/33/26/25/643332625.db2.gz UWQYYUFTIIIKOU-YUMQZZPRSA-N 0 0 203.257 0.964 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(N)cc1Cl ZINC000757149576 643335862 /nfs/dbraw/zinc/33/58/62/643335862.db2.gz OLRVQLUYZINWSV-VIFPVBQESA-N 0 0 225.679 0.986 10 0 BCAERN CC(C)(C)[S@](=N)(=O)N1CC[C@H]1C(N)=O ZINC000757155160 643346141 /nfs/dbraw/zinc/34/61/41/643346141.db2.gz DRNVDNYNRJVWDV-DXRPGJJCSA-N 0 0 219.310 0.306 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2nnnn2C)C1 ZINC000082644938 643361816 /nfs/dbraw/zinc/36/18/16/643361816.db2.gz FYZJTFOCZONLRD-MRVPVSSYSA-N 0 0 209.253 0.016 10 0 BCAERN COC(=O)[C@H](CO)C1CCC2(CC1)OCCO2 ZINC000757190869 643362841 /nfs/dbraw/zinc/36/28/41/643362841.db2.gz FQNSOOVZFZIKMF-SNVBAGLBSA-N 0 0 244.287 0.701 10 0 BCAERN Cc1ncccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757192696 643365776 /nfs/dbraw/zinc/36/57/76/643365776.db2.gz NKCZUNDNGQGVRX-UWVGGRQHSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nn(C2CCOCC2)cc1C(N)=O ZINC000757196346 643365881 /nfs/dbraw/zinc/36/58/81/643365881.db2.gz QVQNMRLHSKPCEP-UHFFFAOYSA-N 0 0 209.249 0.642 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cncc(F)c1 ZINC000757192641 643366479 /nfs/dbraw/zinc/36/64/79/643366479.db2.gz NDBZMECWIFDARV-IUCAKERBSA-N 0 0 210.208 0.608 10 0 BCAERN C/C=C/C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000082778179 643378355 /nfs/dbraw/zinc/37/83/55/643378355.db2.gz UPPLMCDJATXEJV-OTQAPUNGSA-N 0 0 210.277 0.642 10 0 BCAERN Cc1noc(C)c1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000082950879 643390775 /nfs/dbraw/zinc/39/07/75/643390775.db2.gz MNJIEPGCVGDRIQ-JGVFFNPUSA-N 0 0 210.233 0.679 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)NC1CCCC1 ZINC000307058660 643404314 /nfs/dbraw/zinc/40/43/14/643404314.db2.gz BUOBVYWIFNSGHI-HTQZYQBOSA-N 0 0 200.282 0.998 10 0 BCAERN C[C@@]1(CNC(=O)n2ccnc2)CCOC1 ZINC000307125174 643411280 /nfs/dbraw/zinc/41/12/80/643411280.db2.gz TVESADVDNWNVKU-JTQLQIEISA-N 0 0 209.249 0.867 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1Cc1cnsn1 ZINC000307122950 643411395 /nfs/dbraw/zinc/41/13/95/643411395.db2.gz NBJUSYIJXIEKBQ-CBAPKCEASA-N 0 0 213.306 0.883 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)N(C)C(C)C ZINC000083154125 643419982 /nfs/dbraw/zinc/41/99/82/643419982.db2.gz UFPJKTKRFAXDAA-UHFFFAOYSA-N 0 0 236.337 0.386 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)Cc1nc[nH]n1 ZINC000234073836 643426606 /nfs/dbraw/zinc/42/66/06/643426606.db2.gz FUMVTVJAFSSOTC-DTWKUNHWSA-N 0 0 238.291 0.578 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000247237707 643427616 /nfs/dbraw/zinc/42/76/16/643427616.db2.gz SPAZFBUQVLRPSG-QEYWKRMJSA-N 0 0 242.271 0.764 10 0 BCAERN C[NH2+][C@](Cn1ccnc1C)(C(=O)[O-])C1CC1 ZINC000068943095 643432696 /nfs/dbraw/zinc/43/26/96/643432696.db2.gz SQHCLGUNNKAJQC-NSHDSACASA-N 0 0 223.276 0.644 10 0 BCAERN COC(=O)[C@@](N)(Cn1cc(C)cn1)C1CC1 ZINC000068943192 643432717 /nfs/dbraw/zinc/43/27/17/643432717.db2.gz OITKXPFEDCKWCX-LLVKDONJSA-N 0 0 223.276 0.472 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H](O)COCC)C(=O)[O-] ZINC000068953306 643436776 /nfs/dbraw/zinc/43/67/76/643436776.db2.gz UKYSZALUEFCOBL-BDAKNGLRSA-N 0 0 219.281 0.227 10 0 BCAERN CCC[C@H]([NH2+]C[C@H](O)COC(C)C)C(=O)[O-] ZINC000069660785 643449812 /nfs/dbraw/zinc/44/98/12/643449812.db2.gz DDGQPSYPQKXLGO-UWVGGRQHSA-N 0 0 233.308 0.615 10 0 BCAERN COC(=O)c1ccccc1N(C)CC(N)=O ZINC000049854622 643486471 /nfs/dbraw/zinc/48/64/71/643486471.db2.gz YARMWEOYLIBXNB-UHFFFAOYSA-N 0 0 222.244 0.395 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@@H](C)C(=O)OC ZINC000234141856 643518440 /nfs/dbraw/zinc/51/84/40/643518440.db2.gz OEVTWBKNNLEOEU-DJLDLDEBSA-N 0 0 229.276 0.479 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCc1nc[nH]n1 ZINC000234141152 643518616 /nfs/dbraw/zinc/51/86/16/643518616.db2.gz MQGFLIVZDHNCSS-HTQZYQBOSA-N 0 0 224.264 0.236 10 0 BCAERN CCC[C@@H]([NH2+]C[C@@H](O)C(F)(F)F)C(=O)[O-] ZINC000082681307 643520107 /nfs/dbraw/zinc/52/01/07/643520107.db2.gz SSIFDPGZSXIQPT-PHDIDXHHSA-N 0 0 229.198 0.753 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1c(N)cnn1C ZINC000083745060 643541102 /nfs/dbraw/zinc/54/11/02/643541102.db2.gz ZGSBTEAPQUTXDO-SSDOTTSWSA-N 0 0 210.281 0.777 10 0 BCAERN C[C@@H](NC(=O)[C@@H](C)n1cccn1)[C@H](C)O ZINC000346365937 643555496 /nfs/dbraw/zinc/55/54/96/643555496.db2.gz DVYPADUPOPNUDE-HLTSFMKQSA-N 0 0 211.265 0.330 10 0 BCAERN C[C@@H](NC(=O)c1ncccc1O)[C@H](C)O ZINC000346386581 643558561 /nfs/dbraw/zinc/55/85/61/643558561.db2.gz QWMDIGCCZCWUCC-RQJHMYQMSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)COc1ccccc1O ZINC000346426907 643564660 /nfs/dbraw/zinc/56/46/60/643564660.db2.gz CLITYBITZUFHQI-DTWKUNHWSA-N 0 0 239.271 0.657 10 0 BCAERN Cc1noc(C)c1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346446349 643568218 /nfs/dbraw/zinc/56/82/18/643568218.db2.gz CXACZACNZXETFS-CAHLUQPWSA-N 0 0 212.249 0.791 10 0 BCAERN Cc1cc(C)n(CC(=O)N[C@H](C)[C@@H](C)O)n1 ZINC000346486247 643573915 /nfs/dbraw/zinc/57/39/15/643573915.db2.gz VYPQMLHDSWTHOC-NXEZZACHSA-N 0 0 225.292 0.385 10 0 BCAERN CCc1occc1C(=O)N1CCOC[C@H]1CO ZINC000234201029 643579744 /nfs/dbraw/zinc/57/97/44/643579744.db2.gz CRQLJQQHWNNQNT-SECBINFHSA-N 0 0 239.271 0.675 10 0 BCAERN COC(=O)c1nn([C@H]2CCSC2)cc1N ZINC000405270646 643593638 /nfs/dbraw/zinc/59/36/38/643593638.db2.gz OJIVRFQCYLPMSP-LURJTMIESA-N 0 0 227.289 0.930 10 0 BCAERN Cc1nc(C)n([C@@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627060 643637008 /nfs/dbraw/zinc/63/70/08/643637008.db2.gz MEOGTLUKROVUBX-SCZZXKLOSA-N 0 0 224.264 0.402 10 0 BCAERN Nc1nc2n(n1)[C@H]([C@@H]1CCOC1)CCN2 ZINC000236400001 643664396 /nfs/dbraw/zinc/66/43/96/643664396.db2.gz CZRJGSNJIWPLQR-RQJHMYQMSA-N 0 0 209.253 0.254 10 0 BCAERN Nc1nc2n(n1)[C@H]([C@H]1CCCO1)CCN2 ZINC000236400015 643664741 /nfs/dbraw/zinc/66/47/41/643664741.db2.gz XAGYKOJLUAUBDZ-NKWVEPMBSA-N 0 0 209.253 0.396 10 0 BCAERN OC[C@H](O)CSCOCC(F)(F)F ZINC000236498167 643684278 /nfs/dbraw/zinc/68/42/78/643684278.db2.gz DSBCOARUCPWYCV-YFKPBYRVSA-N 0 0 220.212 0.609 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCCNC2=O)cc1 ZINC000050397075 643694745 /nfs/dbraw/zinc/69/47/45/643694745.db2.gz HAHKQLVUSGCTBX-JTQLQIEISA-N 0 0 233.271 0.277 10 0 BCAERN N[C@H](C(=O)N[C@@H]1CCCNC1=O)c1ccccc1 ZINC000050397777 643695170 /nfs/dbraw/zinc/69/51/70/643695170.db2.gz AUGAUUCNSYMJHX-MNOVXSKESA-N 0 0 247.298 0.081 10 0 BCAERN COC(CN1C[C@@H](C)O[C@H](C)C1)OC ZINC000085350965 643747281 /nfs/dbraw/zinc/74/72/81/643747281.db2.gz NQURUCJBNHYBIW-RKDXNWHRSA-N 0 0 203.282 0.715 10 0 BCAERN Cc1cc(=O)n(CCC2OCCCO2)cn1 ZINC000085705877 643773741 /nfs/dbraw/zinc/77/37/41/643773741.db2.gz VGPMUYOZMIEDSK-UHFFFAOYSA-N 0 0 224.260 0.705 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)OCCCC(N)=O ZINC000192241514 644139654 /nfs/dbraw/zinc/13/96/54/644139654.db2.gz OEVQXIYQYAYNIA-DTWKUNHWSA-N 0 0 229.276 0.610 10 0 BCAERN CCONC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000192970312 644201984 /nfs/dbraw/zinc/20/19/84/644201984.db2.gz HABAHFANIVMUQO-YUMQZZPRSA-N 0 0 202.254 0.805 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](C2CCOCC2)CC[NH2+]1 ZINC000074141831 644264156 /nfs/dbraw/zinc/26/41/56/644264156.db2.gz VJNGIAOOOGSLKH-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN OC[C@@H](O)CSC[C@@H](O)c1ccccc1 ZINC000082431686 644377612 /nfs/dbraw/zinc/37/76/12/644377612.db2.gz BKVNNXARBGNMAO-GHMZBOCLSA-N 0 0 228.313 0.806 10 0 BCAERN CO[C@@H](C)CC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000195430448 644391097 /nfs/dbraw/zinc/39/10/97/644391097.db2.gz XXCRSWHUNGTEMQ-VHSXEESVSA-N 0 0 242.319 0.491 10 0 BCAERN NC(=O)c1ccn(-c2ccccc2C=O)n1 ZINC000082878089 644396297 /nfs/dbraw/zinc/39/62/97/644396297.db2.gz SUADWRBBVDZOAF-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN COC(=O)[C@@](C)([NH3+])CCCn1ccnc1C ZINC000084507775 644425710 /nfs/dbraw/zinc/42/57/10/644425710.db2.gz IBQQUBHTJJFTOH-NSHDSACASA-N 0 0 225.292 0.862 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)c1cccs1 ZINC000087196677 644481895 /nfs/dbraw/zinc/48/18/95/644481895.db2.gz PVNWPUQCUJIJNG-UHFFFAOYSA-N 0 0 229.286 0.886 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089394297 644548008 /nfs/dbraw/zinc/54/80/08/644548008.db2.gz GWLFTQYDCPXIDS-BBBLOLIVSA-N 0 0 242.319 0.731 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCCC[C@@H]1C[NH3+] ZINC000089398285 644548201 /nfs/dbraw/zinc/54/82/01/644548201.db2.gz WKHFAWPGJJSATQ-BBBLOLIVSA-N 0 0 242.319 0.683 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@@]1(C)CCCO1 ZINC000246587590 644597037 /nfs/dbraw/zinc/59/70/37/644597037.db2.gz PHEBGRZTOTUROC-KBVBSXBZSA-N 0 0 242.271 0.908 10 0 BCAERN C[C@@H]1CC(=O)N(CN2C[C@H](C)O[C@@H](C)C2)C1 ZINC000246749081 644604031 /nfs/dbraw/zinc/60/40/31/644604031.db2.gz ACDXEEBKUPMZNY-VWYCJHECSA-N 0 0 226.320 0.922 10 0 BCAERN COC[C@H](OC(=O)[C@H]1C[C@H]1C(=O)OC)C1CC1 ZINC000247002460 644618047 /nfs/dbraw/zinc/61/80/47/644618047.db2.gz WZODYGHPPIZIAZ-UTLUCORTSA-N 0 0 242.271 0.764 10 0 BCAERN NC(=O)[C@H]1COCCN1CCc1cccs1 ZINC000092231017 644649826 /nfs/dbraw/zinc/64/98/26/644649826.db2.gz AHWHLPPTJXNRCK-SNVBAGLBSA-N 0 0 240.328 0.477 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NOC[C@H]1CCOC1 ZINC000248746704 644697668 /nfs/dbraw/zinc/69/76/68/644697668.db2.gz JRCZSEOCVSTZKL-VGMNWLOBSA-N 0 0 214.265 0.662 10 0 BCAERN CCC1(CC)CCN(C(=O)[C@H](N)CC(N)=O)C1 ZINC000094802235 644726224 /nfs/dbraw/zinc/72/62/24/644726224.db2.gz FIBQGJLZQGFJEY-SECBINFHSA-N 0 0 241.335 0.228 10 0 BCAERN CCOCCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094818025 644728640 /nfs/dbraw/zinc/72/86/40/644728640.db2.gz WKNFIAKURSRGOK-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@@H]1C ZINC000094818677 644730860 /nfs/dbraw/zinc/73/08/60/644730860.db2.gz XLMSVHFOPKBFLC-IONNQARKSA-N 0 0 211.261 0.664 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cccnc2)C[C@@H]1C ZINC000094819031 644731251 /nfs/dbraw/zinc/73/12/51/644731251.db2.gz DNCCWFXHOHGSEH-ONGXEEELSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(F)(F)F)C[C@H]1C ZINC000094853874 644731574 /nfs/dbraw/zinc/73/15/74/644731574.db2.gz NZOPVUSQGFVIBA-RITPCOANSA-N 0 0 239.193 0.816 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2ccon2)C[C@@H]1C ZINC000094818757 644731623 /nfs/dbraw/zinc/73/16/23/644731623.db2.gz SFRKGFVDSYQEHT-JGVFFNPUSA-N 0 0 238.243 0.556 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)CCC(C)=O)C[C@@H]1C ZINC000094895796 644733125 /nfs/dbraw/zinc/73/31/25/644733125.db2.gz BEPIHXBGIBLFDT-WCBMZHEXSA-N 0 0 241.287 0.623 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000095016584 644736656 /nfs/dbraw/zinc/73/66/56/644736656.db2.gz VNFHBJXREURRME-DTWKUNHWSA-N 0 0 249.332 0.467 10 0 BCAERN CC(=O)[C@H]1CCCN(c2ccc(C(N)=O)nn2)C1 ZINC000095008488 644736983 /nfs/dbraw/zinc/73/69/83/644736983.db2.gz BMSHRFCUENXIEV-VIFPVBQESA-N 0 0 248.286 0.381 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)N2CCCC2)C[C@@H]1C ZINC000094997078 644737102 /nfs/dbraw/zinc/73/71/02/644737102.db2.gz OLEGZODTXJXKAV-UWVGGRQHSA-N 0 0 240.303 0.943 10 0 BCAERN COC(=O)[C@H]1CN(c2cnccn2)C[C@H]1C ZINC000095016371 644737350 /nfs/dbraw/zinc/73/73/50/644737350.db2.gz SLTRXEISGXNFSA-BDAKNGLRSA-N 0 0 221.260 0.722 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)N2CCCC2)C[C@@H]1C ZINC000094997080 644737437 /nfs/dbraw/zinc/73/74/37/644737437.db2.gz OLEGZODTXJXKAV-VHSXEESVSA-N 0 0 240.303 0.943 10 0 BCAERN COC(=O)[C@H]1CN(S(=O)(=O)C2CC2)C[C@H]1C ZINC000095016639 644737462 /nfs/dbraw/zinc/73/74/62/644737462.db2.gz VIIFZQQIBKIIAR-APPZFPTMSA-N 0 0 247.316 0.220 10 0 BCAERN O[C@H]1CCCOC12CCN(c1ncccn1)CC2 ZINC000095378361 644747305 /nfs/dbraw/zinc/74/73/05/644747305.db2.gz HXSSDZAKAFRBPG-NSHDSACASA-N 0 0 249.314 0.987 10 0 BCAERN NC(=O)OCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250626598 644771675 /nfs/dbraw/zinc/77/16/75/644771675.db2.gz BNVSCGRJMLACDA-RNLVFQAGSA-N 0 0 212.249 0.244 10 0 BCAERN Nc1cc([C@H]2[C@@H]3CCC[C@@H]32)nn1CCO ZINC000250760476 644778451 /nfs/dbraw/zinc/77/84/51/644778451.db2.gz IFMLEVOAQFJBQH-VROVMSAKSA-N 0 0 207.277 0.971 10 0 BCAERN CC(=O)c1cnc2ncnn2c1C=CN(C)C ZINC000095912963 644780716 /nfs/dbraw/zinc/78/07/16/644780716.db2.gz OWIXQJADBQNYQI-PLNGDYQASA-N 0 0 231.259 0.859 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nc(C)no2)C[C@H]1C ZINC000250842434 644781988 /nfs/dbraw/zinc/78/19/88/644781988.db2.gz WGSMKBCRJJLGKF-APPZFPTMSA-N 0 0 239.275 0.619 10 0 BCAERN COC(=O)[C@@H]1CN([C@H]2CCOC2=O)C[C@@H]1C ZINC000251785561 644822047 /nfs/dbraw/zinc/82/20/47/644822047.db2.gz NDTHPVGGRGHEEH-YIZRAAEISA-N 0 0 227.260 0.043 10 0 BCAERN O=C(c1cccs1)N1CCOC[C@@H]1CO ZINC000096644854 644829540 /nfs/dbraw/zinc/82/95/40/644829540.db2.gz SDEDKAQOCIPDHC-QMMMGPOBSA-N 0 0 227.285 0.581 10 0 BCAERN O=C(c1cccs1)N1CCOC[C@H]1CO ZINC000096644855 644830821 /nfs/dbraw/zinc/83/08/21/644830821.db2.gz SDEDKAQOCIPDHC-MRVPVSSYSA-N 0 0 227.285 0.581 10 0 BCAERN Cn1cnnc1-n1ncc2ncccc21 ZINC000757122167 644863614 /nfs/dbraw/zinc/86/36/14/644863614.db2.gz QOTKMJOQLWYHKN-UHFFFAOYSA-N 0 0 200.205 0.549 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCO[C@H]1CC)C(=O)OC ZINC000304554940 644915674 /nfs/dbraw/zinc/91/56/74/644915674.db2.gz VBDIDNGYEIWBGA-GUBZILKMSA-N 0 0 243.303 0.869 10 0 BCAERN COC(=O)/C(C)=C\CSC[C@H](O)CO ZINC000211412116 645837712 /nfs/dbraw/zinc/83/77/12/645837712.db2.gz DBRFDRADXUDNPM-LSFDQVSLSA-N 0 0 220.290 0.192 10 0 BCAERN CNC(=O)CCN(C)C(=O)N1CCCCC1 ZINC000221975921 645895570 /nfs/dbraw/zinc/89/55/70/645895570.db2.gz ZZLGQWRTWLPGQU-UHFFFAOYSA-N 0 0 227.308 0.660 10 0 BCAERN CC[C@H](CO)N1CCO[C@@H](c2noc(C)n2)C1 ZINC000929432873 646117227 /nfs/dbraw/zinc/11/72/27/646117227.db2.gz NQNPDSZXHZBHCR-NXEZZACHSA-N 0 0 241.291 0.522 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)[C@@H]1C[C@H](C)CO1 ZINC000718434323 711657391 /nfs/dbraw/zinc/65/73/91/711657391.db2.gz QBWATRZLZFBHIZ-KDXUFGMBSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@H]1CNC(=O)O1 ZINC000725649211 711668536 /nfs/dbraw/zinc/66/85/36/711668536.db2.gz UUAFMQGJQRCGGO-VXNVDRBHSA-N 0 0 212.249 0.148 10 0 BCAERN CC(C)NC(=O)CN1CC(=O)CC[C@@H]1C ZINC000725650178 711668566 /nfs/dbraw/zinc/66/85/66/711668566.db2.gz RVFGNGRQMJVSGX-VIFPVBQESA-N 0 0 212.293 0.564 10 0 BCAERN C[C@H]1CCC(=O)CN1[C@@H]1CCCNC1=O ZINC000725637513 711667665 /nfs/dbraw/zinc/66/76/65/711667665.db2.gz GFSPWJXIVGICON-WCBMZHEXSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N(C)CCS(N)(=O)=O ZINC000719394952 711670268 /nfs/dbraw/zinc/67/02/68/711670268.db2.gz YFBCPJRURYENLK-DTWKUNHWSA-N 0 0 248.348 0.170 10 0 BCAERN FC(F)c1nnc(N[C@H]2CNOC2)s1 ZINC000722488818 711759506 /nfs/dbraw/zinc/75/95/06/711759506.db2.gz FRNGDRXXNLLFIC-VKHMYHEASA-N 0 0 222.220 0.791 10 0 BCAERN CC(C)Oc1cncc(N[C@@H]2CNOC2)n1 ZINC000722487311 711759514 /nfs/dbraw/zinc/75/95/14/711759514.db2.gz OCQJDFFAISIRJM-MRVPVSSYSA-N 0 0 224.264 0.579 10 0 BCAERN Clc1cnc(N[C@@H]2CNOC2)nc1 ZINC000722488058 711759610 /nfs/dbraw/zinc/75/96/10/711759610.db2.gz ZNLBJPLAOGDSNS-ZCFIWIBFSA-N 0 0 200.629 0.445 10 0 BCAERN CCc1nc(C)cc(N[C@@H]2CNOC2)n1 ZINC000722496831 711759787 /nfs/dbraw/zinc/75/97/87/711759787.db2.gz WXLRBVLPNUQFAU-MRVPVSSYSA-N 0 0 208.265 0.663 10 0 BCAERN NCc1nc(CN2CCC(F)CC2)no1 ZINC000701829688 712030005 /nfs/dbraw/zinc/03/00/05/712030005.db2.gz SNBIACLKMMIKSF-UHFFFAOYSA-N 0 0 214.244 0.462 10 0 BCAERN CNc1cc(NC2CC(CO)C2)ncn1 ZINC000705157142 712123550 /nfs/dbraw/zinc/12/35/50/712123550.db2.gz YBVSUVPSNJHHRZ-UHFFFAOYSA-N 0 0 208.265 0.701 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2noc(C)n2)C1 ZINC000707821667 712179285 /nfs/dbraw/zinc/17/92/85/712179285.db2.gz SNQDAUQWNMWHJW-SECBINFHSA-N 0 0 237.259 0.819 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2nc[nH]n2)C1 ZINC000707786677 712178451 /nfs/dbraw/zinc/17/84/51/712178451.db2.gz QNAYLJUEYMDUDK-MRVPVSSYSA-N 0 0 222.248 0.246 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000707831286 712179787 /nfs/dbraw/zinc/17/97/87/712179787.db2.gz CJXXODIWCPFZIF-SNVBAGLBSA-N 0 0 235.287 0.861 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)Cn2cncn2)C1 ZINC000707856362 712180431 /nfs/dbraw/zinc/18/04/31/712180431.db2.gz FGHAVQUCADHVNE-SNVBAGLBSA-N 0 0 236.275 0.106 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cnn(C)c1N ZINC000708407954 712192951 /nfs/dbraw/zinc/19/29/51/712192951.db2.gz KYBYOGIDWMEBPV-OCAPTIKFSA-N 0 0 238.291 0.252 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccnc1Cl ZINC000711043684 712275912 /nfs/dbraw/zinc/27/59/12/712275912.db2.gz ZATWOMMTVWQFBL-LURJTMIESA-N 0 0 241.678 0.681 10 0 BCAERN Cc1cc(C(=O)N(C)[C@@H](C)C(N)=O)ccc1O ZINC000711066539 712278266 /nfs/dbraw/zinc/27/82/66/712278266.db2.gz OBFJIMBZPLROBF-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715877828 712538768 /nfs/dbraw/zinc/53/87/68/712538768.db2.gz PCSPHWXQXFIDHQ-SFYZADRCSA-N 0 0 226.280 0.417 10 0 BCAERN COc1ccnc(NC2CC(C(N)=O)C2)n1 ZINC000716755848 712572454 /nfs/dbraw/zinc/57/24/54/712572454.db2.gz SGGSTWBJAHVMIG-UHFFFAOYSA-N 0 0 222.248 0.161 10 0 BCAERN NC(=O)C1CC(NC(=O)NC2CCCCC2)C1 ZINC000716779730 712573089 /nfs/dbraw/zinc/57/30/89/712573089.db2.gz RPKFSOCPRUBFKU-UHFFFAOYSA-N 0 0 239.319 0.882 10 0 BCAERN COCCOC(=O)N[C@H]1CCCC[C@H]1O ZINC000379828114 712615044 /nfs/dbraw/zinc/61/50/44/712615044.db2.gz XYGMTMZGGIQEAU-DTWKUNHWSA-N 0 0 217.265 0.663 10 0 BCAERN O=C(NCC[C@H](O)C(F)F)N1CCOCC1 ZINC000717314174 712646892 /nfs/dbraw/zinc/64/68/92/712646892.db2.gz NYWUGCXYFIUBRN-ZETCQYMHSA-N 0 0 238.234 0.044 10 0 BCAERN CC(C)c1nccnc1NC[C@H](O)[C@@H](C)O ZINC000717344850 712649247 /nfs/dbraw/zinc/64/92/47/712649247.db2.gz CDEPAXZAIWGJIW-BDAKNGLRSA-N 0 0 225.292 0.754 10 0 BCAERN O=C(COC1CC1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000717713813 712666664 /nfs/dbraw/zinc/66/66/64/712666664.db2.gz KGHWCPFNTFSCAN-HBNTYKKESA-N 0 0 239.315 0.785 10 0 BCAERN CC(C)OCCC(=O)N1CCOC[C@H]1CO ZINC000717725941 712667464 /nfs/dbraw/zinc/66/74/64/712667464.db2.gz ZOXKWHBVDQBZDK-SNVBAGLBSA-N 0 0 231.292 0.021 10 0 BCAERN O=C(COC1CC1)N[C@H]1CCC[C@@H](O)C1 ZINC000717723858 712667228 /nfs/dbraw/zinc/66/72/28/712667228.db2.gz QLGWJPHJLCAPOT-DTWKUNHWSA-N 0 0 213.277 0.585 10 0 BCAERN CC(C)(C)[C@@H](O)CNS(=O)(=O)C1CCC1 ZINC000717761121 712673640 /nfs/dbraw/zinc/67/36/40/712673640.db2.gz SJOCCGKGLGVLTN-VIFPVBQESA-N 0 0 235.349 0.865 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@@H](C)C1CC1 ZINC000037731117 712752188 /nfs/dbraw/zinc/75/21/88/712752188.db2.gz BWBHWRAKKRVSNC-LURJTMIESA-N 0 0 229.305 0.795 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC[C@H](O)C2)C1 ZINC000718475791 712766731 /nfs/dbraw/zinc/76/67/31/712766731.db2.gz VEAMRZDOAJTVTB-NAKRPEOUSA-N 0 0 227.304 0.831 10 0 BCAERN CCC[C@H]([NH2+]CCC(=O)N(C)C)C(=O)[O-] ZINC000037898248 712784807 /nfs/dbraw/zinc/78/48/07/712784807.db2.gz BIWJOKPXXTUKAP-QMMMGPOBSA-N 0 0 216.281 0.308 10 0 BCAERN COCC(C)(C)CCNC(=O)[C@H]1COCCN1 ZINC000718948315 712789990 /nfs/dbraw/zinc/78/99/90/712789990.db2.gz IFEQZJZIDXZHIM-SNVBAGLBSA-N 0 0 244.335 0.154 10 0 BCAERN Cc1conc1CSC[C@@H](O)CO ZINC000720404752 712839857 /nfs/dbraw/zinc/83/98/57/712839857.db2.gz KAIYWZMYPYGQIF-ZETCQYMHSA-N 0 0 203.263 0.569 10 0 BCAERN C[C@@H](C(=O)NCC1CC(O)C1)[C@@H]1CCCO1 ZINC000720571421 712852865 /nfs/dbraw/zinc/85/28/65/712852865.db2.gz HTNMCTURFPMSOR-SFXRXQKFSA-N 0 0 227.304 0.689 10 0 BCAERN CCc1ncnc(N[C@H]2CNOC2)c1F ZINC000722499804 710714101 /nfs/dbraw/zinc/71/41/01/710714101.db2.gz PNAJMLJPUZDYLC-LURJTMIESA-N 0 0 212.228 0.493 10 0 BCAERN Nc1cc(C(=O)N[C@@H]2C[C@H]2CO)cc(Cl)n1 ZINC000381119650 710603205 /nfs/dbraw/zinc/60/32/05/710603205.db2.gz IGBIIYCVHCVFMC-NKWVEPMBSA-N 0 0 241.678 0.428 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1scnc1Cl ZINC000721952673 710693686 /nfs/dbraw/zinc/69/36/86/710693686.db2.gz AGSHIDAIMOCHGG-RNFRBKRXSA-N 0 0 248.735 0.724 10 0 BCAERN CC[C@H](C)CS(=O)(=O)c1c[nH]nc1N ZINC000233999371 711458014 /nfs/dbraw/zinc/45/80/14/711458014.db2.gz BSGABFMBXXJELP-LURJTMIESA-N 0 0 217.294 0.812 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCOC ZINC000723676960 711533984 /nfs/dbraw/zinc/53/39/84/711533984.db2.gz YDJPBMXEKXPRTQ-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1C)C(N)=O ZINC000723893692 711544106 /nfs/dbraw/zinc/54/41/06/711544106.db2.gz MRBRYJLIGBQPMD-ZOZBQHSOSA-N 0 0 224.304 0.659 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1cc(C(F)F)ncn1 ZINC000724660133 711606673 /nfs/dbraw/zinc/60/66/73/711606673.db2.gz KQJQSCXSVFFOQQ-SVRRBLITSA-N 0 0 245.229 0.976 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)COC2CC2)C1 ZINC000717714596 711614103 /nfs/dbraw/zinc/61/41/03/711614103.db2.gz OANQKHBCLDWDCC-IUCAKERBSA-N 0 0 213.277 0.395 10 0 BCAERN Cc1nc(C)c(CN(C)[C@H](C)C(N)=O)[nH]1 ZINC000724791449 711614933 /nfs/dbraw/zinc/61/49/33/711614933.db2.gz ILSNIAGDCQEMTH-SSDOTTSWSA-N 0 0 210.281 0.332 10 0 BCAERN CNc1ncc(C(=O)N[C@H](C)[C@@H](C)O)s1 ZINC000308912026 711619273 /nfs/dbraw/zinc/61/92/73/711619273.db2.gz DYTBDVMZQJNESV-PHDIDXHHSA-N 0 0 229.305 0.684 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CC12CC(O)C2 ZINC000724917389 711628175 /nfs/dbraw/zinc/62/81/75/711628175.db2.gz GRAAUPBDYHZHSV-NQGPJEIFSA-N 0 0 225.288 0.441 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CC23CC(O)C3)O1 ZINC000724918503 711628196 /nfs/dbraw/zinc/62/81/96/711628196.db2.gz UFSDPKNRLGHWDJ-NQGPJEIFSA-N 0 0 225.288 0.584 10 0 BCAERN CO[C@@H]1CCOC[C@H]1NC(=O)OC(C)C ZINC000725002754 711643157 /nfs/dbraw/zinc/64/31/57/711643157.db2.gz KHKWHRKVFDAXQE-RKDXNWHRSA-N 0 0 217.265 0.925 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1C[C@H](C)CO1)[C@H](C)O ZINC000718434327 711657413 /nfs/dbraw/zinc/65/74/13/711657413.db2.gz QBWATRZLZFBHIZ-KZVJFYERSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)nn1C)[C@H]1CCCO1 ZINC000725165169 711658493 /nfs/dbraw/zinc/65/84/93/711658493.db2.gz ZVSDFHIHCDIVAE-VXNVDRBHSA-N 0 0 238.291 0.300 10 0 BCAERN Cc1cncc(C(=O)N2CCOC[C@H]2CO)c1 ZINC000168546817 711684573 /nfs/dbraw/zinc/68/45/73/711684573.db2.gz IIRCEAMRFIIVMU-LLVKDONJSA-N 0 0 236.271 0.223 10 0 BCAERN O=C(c1ccncc1F)N1CCOC[C@@H]1CO ZINC000168496916 711684592 /nfs/dbraw/zinc/68/45/92/711684592.db2.gz CXTORSFKQYCQDW-QMMMGPOBSA-N 0 0 240.234 0.054 10 0 BCAERN CC1(CO)CCN(C(=O)N2CCOCC2)CC1 ZINC000186402826 711736764 /nfs/dbraw/zinc/73/67/64/711736764.db2.gz ALSGMGURSPDBTQ-UHFFFAOYSA-N 0 0 242.319 0.533 10 0 BCAERN CC(C)[C@H](C)NC(=O)c1ncoc1CN ZINC000721390939 711737109 /nfs/dbraw/zinc/73/71/09/711737109.db2.gz GUUPAUDFAYLJML-ZETCQYMHSA-N 0 0 211.265 0.908 10 0 BCAERN Cc1noc2ncnc(N[C@H]3CNOC3)c12 ZINC000722473316 711758702 /nfs/dbraw/zinc/75/87/02/711758702.db2.gz WXSIJHFXUIEVQI-LURJTMIESA-N 0 0 221.220 0.242 10 0 BCAERN CC(C)Oc1cncc(N[C@H]2CNOC2)n1 ZINC000722487313 711759536 /nfs/dbraw/zinc/75/95/36/711759536.db2.gz OCQJDFFAISIRJM-QMMMGPOBSA-N 0 0 224.264 0.579 10 0 BCAERN c1ccc2c(c1)ncnc2N[C@H]1CNOC1 ZINC000722497990 711759908 /nfs/dbraw/zinc/75/99/08/711759908.db2.gz DPGKOZSOVSCYAQ-QMMMGPOBSA-N 0 0 216.244 0.945 10 0 BCAERN CO[C@H]1C[C@@H](CSC[C@H](O)CO)C1 ZINC000721995265 711863199 /nfs/dbraw/zinc/86/31/99/711863199.db2.gz QBHREDNRMNQYCB-HLTSFMKQSA-N 0 0 206.307 0.498 10 0 BCAERN C[C@H]1C[C@H](C(=O)NNC(=O)CO)CC(C)(C)C1 ZINC000182753249 711896524 /nfs/dbraw/zinc/89/65/24/711896524.db2.gz ABWKTXGGXCAHAB-IUCAKERBSA-N 0 0 242.319 0.589 10 0 BCAERN COC[C@@H](CSC[C@@H](O)CO)C(C)C ZINC000721954986 711947682 /nfs/dbraw/zinc/94/76/82/711947682.db2.gz TXXOJOMFBBYXEU-UWVGGRQHSA-N 0 0 222.350 0.991 10 0 BCAERN CC[N@H+](C[C@H](O)COC(C)C)[C@@H](C)C(=O)[O-] ZINC000707911040 711947855 /nfs/dbraw/zinc/94/78/55/711947855.db2.gz BSBMIQOICRKLOQ-UWVGGRQHSA-N 0 0 233.308 0.567 10 0 BCAERN Cc1cc(=O)[nH]c(CN2C[C@H]3C[NH2+]C[C@H]3C2)n1 ZINC000700442486 711992854 /nfs/dbraw/zinc/99/28/54/711992854.db2.gz JOABOEQRNSBXPP-AOOOYVTPSA-N 0 0 234.303 0.142 10 0 BCAERN C[C@@H]1CCN(C(=O)n2ccnc2)C[C@@H]1CO ZINC000700425276 711993168 /nfs/dbraw/zinc/99/31/68/711993168.db2.gz UTAXZKZAEFFMRW-NXEZZACHSA-N 0 0 223.276 0.802 10 0 BCAERN O=C([C@@H]1Cc2ccccc2CO1)N1CC(O)C1 ZINC000700549658 711997256 /nfs/dbraw/zinc/99/72/56/711997256.db2.gz OHSCMGMXELRGDT-LBPRGKRZSA-N 0 0 233.267 0.331 10 0 BCAERN O=C([C@@H](O)c1ccccc1)N1CC[C@H](CCO)C1 ZINC000700577592 711997924 /nfs/dbraw/zinc/99/79/24/711997924.db2.gz UGYBKWZWFWRTAV-YPMHNXCESA-N 0 0 249.310 0.951 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1nccnc1Cl ZINC000701092244 712014974 /nfs/dbraw/zinc/01/49/74/712014974.db2.gz JNTGVUNHSZSGMB-PHDIDXHHSA-N 0 0 229.667 0.629 10 0 BCAERN Nc1nccnc1C(=O)N1CC[C@H](F)C1 ZINC000701138673 712016441 /nfs/dbraw/zinc/01/64/41/712016441.db2.gz FOPVCCJSBFMDKX-LURJTMIESA-N 0 0 210.212 0.243 10 0 BCAERN CCCCOC[C@@H](O)CN1CC=CCN1 ZINC000705280841 712127107 /nfs/dbraw/zinc/12/71/07/712127107.db2.gz HCIOQMXGVHKPLC-NSHDSACASA-N 0 0 214.309 0.540 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)Nc1ccc(F)nc1 ZINC000706180447 712142313 /nfs/dbraw/zinc/14/23/13/712142313.db2.gz OGDMWKDUYGZFRD-RXMQYKEDSA-N 0 0 226.211 0.216 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)OC1CCC1 ZINC000706681060 712151754 /nfs/dbraw/zinc/15/17/54/712151754.db2.gz SAVBOGDPMFNRTO-BDAKNGLRSA-N 0 0 215.249 0.415 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)OCC(F)(F)F ZINC000706684867 712152725 /nfs/dbraw/zinc/15/27/25/712152725.db2.gz JWWJMVOIQAQNHQ-RITPCOANSA-N 0 0 243.181 0.425 10 0 BCAERN CC(C)(F)C(=O)N[C@H]1CCOC[C@H]1O ZINC000706709804 712152729 /nfs/dbraw/zinc/15/27/29/712152729.db2.gz WFVBMGAFKPUHBN-NKWVEPMBSA-N 0 0 205.229 0.001 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccnc1F ZINC000706729044 712153111 /nfs/dbraw/zinc/15/31/11/712153111.db2.gz HTEVYFAWVGNRHN-BDAKNGLRSA-N 0 0 240.234 0.100 10 0 BCAERN C[C@H](N[C@@H]1CCOC[C@@H]1O)C(=O)OC(C)(C)C ZINC000706787849 712155595 /nfs/dbraw/zinc/15/55/95/712155595.db2.gz BJDXXGLCVILYAQ-AEJSXWLSSA-N 0 0 245.319 0.456 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1nccnc1F ZINC000707031071 712163903 /nfs/dbraw/zinc/16/39/03/712163903.db2.gz LDNRIMHSTJAWSZ-BQBZGAKWSA-N 0 0 213.212 0.177 10 0 BCAERN O=C([C@@H]1CCCC12CC2)N1CCOC[C@H]1CO ZINC000707100580 712164701 /nfs/dbraw/zinc/16/47/01/712164701.db2.gz LHCFVNUKUZXDCX-MNOVXSKESA-N 0 0 239.315 0.786 10 0 BCAERN COCCOCC(=O)NC1CC(SC)C1 ZINC000707123518 712165482 /nfs/dbraw/zinc/16/54/82/712165482.db2.gz WRJHTYDWNHIUHB-UHFFFAOYSA-N 0 0 233.333 0.660 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 ZINC000707788115 712178268 /nfs/dbraw/zinc/17/82/68/712178268.db2.gz YVLYKZJVQMCPOE-QWRGUYRKSA-N 0 0 225.288 0.993 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cnns2)C1 ZINC000707804670 712178313 /nfs/dbraw/zinc/17/83/13/712178313.db2.gz DZSYDGIHZQEBMH-MRVPVSSYSA-N 0 0 239.300 0.979 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000707784559 712178331 /nfs/dbraw/zinc/17/83/31/712178331.db2.gz HUYVXQGSGLCAMD-VHSXEESVSA-N 0 0 238.287 0.093 10 0 BCAERN COC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@H](C(C)=O)C1 ZINC000707787763 712178343 /nfs/dbraw/zinc/17/83/43/712178343.db2.gz YBYNSYAYBOMMFC-JQWIXIFHSA-N 0 0 243.303 0.211 10 0 BCAERN O=C(N1CC=CCN1)C(F)(F)C(F)F ZINC000707818898 712179321 /nfs/dbraw/zinc/17/93/21/712179321.db2.gz VUSWHNWZUNYOTM-UHFFFAOYSA-N 0 0 212.146 0.790 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2COCCO2)C1 ZINC000707845063 712179660 /nfs/dbraw/zinc/17/96/60/712179660.db2.gz HCUWHRJNLIQGTH-WDEREUQCSA-N 0 0 241.287 0.229 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2COCCO2)C1 ZINC000707845061 712179674 /nfs/dbraw/zinc/17/96/74/712179674.db2.gz HCUWHRJNLIQGTH-QWRGUYRKSA-N 0 0 241.287 0.229 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1cn(C)c(=O)[nH]1 ZINC000708334842 712188581 /nfs/dbraw/zinc/18/85/81/712188581.db2.gz PQFKYDAYQWYSRZ-IONNQARKSA-N 0 0 239.275 0.111 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000708684236 712196873 /nfs/dbraw/zinc/19/68/73/712196873.db2.gz AWOPRAQYOZJQDB-LNFKQOIKSA-N 0 0 243.303 0.020 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000708684233 712197082 /nfs/dbraw/zinc/19/70/82/712197082.db2.gz AWOPRAQYOZJQDB-GWOFURMSSA-N 0 0 243.303 0.020 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccsn2)C[C@H]1CO ZINC000708603718 712214308 /nfs/dbraw/zinc/21/43/08/712214308.db2.gz WIQVUTXUICYVNC-SFYZADRCSA-N 0 0 226.301 0.844 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cc(Cl)ccn1 ZINC000711043744 712276200 /nfs/dbraw/zinc/27/62/00/712276200.db2.gz ZUGPUGZMBJQIBW-LURJTMIESA-N 0 0 241.678 0.681 10 0 BCAERN Cc1cc(C(=O)N(C)[C@H](C)C(N)=O)ccc1O ZINC000711052288 712276607 /nfs/dbraw/zinc/27/66/07/712276607.db2.gz OBFJIMBZPLROBF-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN CCC[C@H](C(=O)OCC)N(C)[C@H](C)C(N)=O ZINC000711063717 712277238 /nfs/dbraw/zinc/27/72/38/712277238.db2.gz PWMZXNFDUNRDPY-RKDXNWHRSA-N 0 0 230.308 0.524 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)NC1CCCC1 ZINC000711092743 712280128 /nfs/dbraw/zinc/28/01/28/712280128.db2.gz ARBFTOKDENNFBZ-ZETCQYMHSA-N 0 0 213.281 0.444 10 0 BCAERN CCCC[C@H](C(=O)OC)N(C)[C@@H](C)C(N)=O ZINC000711102063 712280703 /nfs/dbraw/zinc/28/07/03/712280703.db2.gz LBZUJMWSOABPMM-DTWKUNHWSA-N 0 0 230.308 0.524 10 0 BCAERN C[C@H](C(N)=O)N(C)Cc1nnsc1Cl ZINC000711130924 712286129 /nfs/dbraw/zinc/28/61/29/712286129.db2.gz VOSIXRPIEZQPQO-SCSAIBSYSA-N 0 0 234.712 0.497 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccc(F)c1F ZINC000711180610 712288013 /nfs/dbraw/zinc/28/80/13/712288013.db2.gz PXNONSKIABIFSZ-ZCFIWIBFSA-N 0 0 242.225 0.911 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1C[NH2+]CC1(C)C)C(=O)[O-] ZINC000711384793 712297953 /nfs/dbraw/zinc/29/79/53/712297953.db2.gz JEURUTZGMGCXJW-BDAKNGLRSA-N 0 0 242.319 0.602 10 0 BCAERN O=C1NCCC[C@H]1NCc1nccn1C1CC1 ZINC000711748201 712323781 /nfs/dbraw/zinc/32/37/81/712323781.db2.gz ZJUYILKLVWGAIW-SNVBAGLBSA-N 0 0 234.303 0.586 10 0 BCAERN CSCCONC(=O)N[C@@H]1C[C@@H]1C ZINC000379358679 712376257 /nfs/dbraw/zinc/37/62/57/712376257.db2.gz WBWZRXCEZYUMDW-NKWVEPMBSA-N 0 0 204.295 0.989 10 0 BCAERN NC(=O)C1CC(NC(=O)N2CCCC2)C1 ZINC000716776353 712385076 /nfs/dbraw/zinc/38/50/76/712385076.db2.gz CLVBRKPEAGPKKF-UHFFFAOYSA-N 0 0 211.265 0.056 10 0 BCAERN COCC(C)(C)CSC[C@@H](O)CO ZINC000712637144 712439303 /nfs/dbraw/zinc/43/93/03/712439303.db2.gz LFQONQSRWKOSGL-QMMMGPOBSA-N 0 0 208.323 0.745 10 0 BCAERN CC(C)[C@H]([NH3+])C(C)(C)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000713009900 712451007 /nfs/dbraw/zinc/45/10/07/712451007.db2.gz QGVKVUSSASRSMF-IUCAKERBSA-N 0 0 244.335 0.927 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CN1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713554054 712464901 /nfs/dbraw/zinc/46/49/01/712464901.db2.gz AIBVTESXCPQTHN-BDAKNGLRSA-N 0 0 248.273 0.875 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1n[nH]c2c1CCCC2 ZINC000713739380 712470846 /nfs/dbraw/zinc/47/08/46/712470846.db2.gz QMANZVXRWSDELL-YUMQZZPRSA-N 0 0 237.303 0.788 10 0 BCAERN COCC1CC(NC(=O)c2ncccc2O)C1 ZINC000713975355 712475337 /nfs/dbraw/zinc/47/53/37/712475337.db2.gz YWFZDEGPRYRQMT-UHFFFAOYSA-N 0 0 236.271 0.942 10 0 BCAERN C[C@@H](NCCOC1CC1)c1cn(C)nn1 ZINC000715035751 712504838 /nfs/dbraw/zinc/50/48/38/712504838.db2.gz XHYPOLUAABCMSX-MRVPVSSYSA-N 0 0 210.281 0.645 10 0 BCAERN Cc1c[nH]nc1CSC[C@H](O)CO ZINC000715383639 712521698 /nfs/dbraw/zinc/52/16/98/712521698.db2.gz QOMMIQCWIRPNOH-SSDOTTSWSA-N 0 0 202.279 0.305 10 0 BCAERN CC[C@H](N[C@@H](C)c1cn(C)nn1)C(=O)OC ZINC000715874816 712537902 /nfs/dbraw/zinc/53/79/02/712537902.db2.gz FYBOPMUCUJNTQS-YUMQZZPRSA-N 0 0 226.280 0.417 10 0 BCAERN CC[C@H](N[C@H](C)c1cn(C)nn1)C(=O)OC ZINC000715874812 712537919 /nfs/dbraw/zinc/53/79/19/712537919.db2.gz FYBOPMUCUJNTQS-SFYZADRCSA-N 0 0 226.280 0.417 10 0 BCAERN CCCn1cc([C@H](C)NCCn2cncn2)nn1 ZINC000715875041 712537969 /nfs/dbraw/zinc/53/79/69/712537969.db2.gz DKHMTRFNPDBRJB-JTQLQIEISA-N 0 0 249.322 0.630 10 0 BCAERN C[C@H](N[C@@H](C)c1cn(C)nn1)C(=O)NC1CC1 ZINC000715881012 712539303 /nfs/dbraw/zinc/53/93/03/712539303.db2.gz WPKONOKWGKUQMT-YUMQZZPRSA-N 0 0 237.307 0.133 10 0 BCAERN C[C@@H](NC[C@@](C)(O)C(F)F)c1cn(C)nn1 ZINC000715943160 712544493 /nfs/dbraw/zinc/54/44/93/712544493.db2.gz LKFVYUOXAZKVAM-HZGVNTEJSA-N 0 0 234.250 0.482 10 0 BCAERN O=C(NCCCCC1CC1)[C@H]1COCCN1 ZINC000716350845 712555843 /nfs/dbraw/zinc/55/58/43/712555843.db2.gz MIMFNLRKYMSZTA-LLVKDONJSA-N 0 0 226.320 0.671 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000716489578 712565729 /nfs/dbraw/zinc/56/57/29/712565729.db2.gz MXEFVSRSTTVNIT-LDMBFOFVSA-N 0 0 239.315 0.498 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCCC(=O)OC ZINC000716509623 712566505 /nfs/dbraw/zinc/56/65/05/712566505.db2.gz XFCBMYSQWDDHCY-VHSXEESVSA-N 0 0 243.303 0.871 10 0 BCAERN NC(=O)C1CC(Nc2ncnc3c2CCC3)C1 ZINC000716770961 712572884 /nfs/dbraw/zinc/57/28/84/712572884.db2.gz SPCIHKYSNIYQQT-UHFFFAOYSA-N 0 0 232.287 0.641 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccco2)C1 ZINC000716775271 712573166 /nfs/dbraw/zinc/57/31/66/712573166.db2.gz OUUSWDZPISPFQS-UHFFFAOYSA-N 0 0 208.217 0.273 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)COC2CC2)C1 ZINC000716835820 712577625 /nfs/dbraw/zinc/57/76/25/712577625.db2.gz ODFVBFBCXCXPLC-JTQLQIEISA-N 0 0 225.288 0.993 10 0 BCAERN CC[C@@H](C[C@H](C)O)NC(=O)[C@@H]1CCCO1 ZINC000716947208 712598655 /nfs/dbraw/zinc/59/86/55/712598655.db2.gz NGHIALASPQMURC-GUBZILKMSA-N 0 0 215.293 0.831 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379839201 712616560 /nfs/dbraw/zinc/61/65/60/712616560.db2.gz AMNPJTVUGPSFCX-RKDXNWHRSA-N 0 0 239.275 0.547 10 0 BCAERN CCCCOC(=O)CNC(C)(C)CO ZINC000037473277 712644054 /nfs/dbraw/zinc/64/40/54/712644054.db2.gz GXXRORHNKHPEOW-UHFFFAOYSA-N 0 0 203.282 0.690 10 0 BCAERN CCCc1nccnc1NC[C@H](O)[C@H](C)O ZINC000717333367 712649189 /nfs/dbraw/zinc/64/91/89/712649189.db2.gz UAQKBHZWUBGGEP-WPRPVWTQSA-N 0 0 225.292 0.583 10 0 BCAERN CC(C)c1nccnc1NC[C@H](O)[C@H](C)O ZINC000717344857 712649193 /nfs/dbraw/zinc/64/91/93/712649193.db2.gz CDEPAXZAIWGJIW-IUCAKERBSA-N 0 0 225.292 0.754 10 0 BCAERN O=C(N[C@H](CO)C1CCC1)n1ccnc1 ZINC000717593673 712661356 /nfs/dbraw/zinc/66/13/56/712661356.db2.gz QGXYNJZRETWDBG-SECBINFHSA-N 0 0 209.249 0.602 10 0 BCAERN O=S(=O)(N[C@H]1CCC[C@H](O)C1)C1CCC1 ZINC000717790147 712676894 /nfs/dbraw/zinc/67/68/94/712676894.db2.gz RERRBGOCAZIGQD-IUCAKERBSA-N 0 0 233.333 0.762 10 0 BCAERN CNC(=O)Cn1cc(NCc2c[nH]nc2C)cn1 ZINC000037787228 712756675 /nfs/dbraw/zinc/75/66/75/712756675.db2.gz QFPDVKIPYOAXEX-UHFFFAOYSA-N 0 0 248.290 0.273 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C2CSC2)C[C@@H]1C ZINC000718390818 712757907 /nfs/dbraw/zinc/75/79/07/712757907.db2.gz JKEOWVHXLJIXID-IONNQARKSA-N 0 0 243.328 0.617 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC(=O)N[C@H]2C)C1 ZINC000718475142 712761497 /nfs/dbraw/zinc/76/14/97/712761497.db2.gz BIDZUZNSWDXEPE-QEYWKRMJSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@H](NC(=O)c1ccncc1F)c1cn(C)nn1 ZINC000720519686 712848292 /nfs/dbraw/zinc/84/82/92/712848292.db2.gz BQQRJJXLSALGEJ-ZETCQYMHSA-N 0 0 249.249 0.840 10 0 BCAERN CCn1ccnc(N[C@H](C)c2cn(C)nn2)c1=O ZINC000720521357 712848966 /nfs/dbraw/zinc/84/89/66/712848966.db2.gz HIVDSTVXSWCUBT-MRVPVSSYSA-N 0 0 248.290 0.565 10 0 BCAERN C[C@H](NC(=O)c1cccnc1F)c1cn(C)nn1 ZINC000720524625 712849129 /nfs/dbraw/zinc/84/91/29/712849129.db2.gz PPLJYFDFBYWDOP-ZETCQYMHSA-N 0 0 249.249 0.840 10 0 BCAERN C[C@H](NC(=O)c1ccnc(F)c1)c1cn(C)nn1 ZINC000720526553 712849378 /nfs/dbraw/zinc/84/93/78/712849378.db2.gz XRQBFPVCJIXJPK-ZETCQYMHSA-N 0 0 249.249 0.840 10 0 BCAERN C[C@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)[C@H]1CCCO1 ZINC000720529478 712849594 /nfs/dbraw/zinc/84/95/94/712849594.db2.gz SRWMHMVVEHAHQL-NOOOWODRSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@H](C(=O)N1CC=CCN1)[C@@H]1CCCO1 ZINC000720545178 712850137 /nfs/dbraw/zinc/85/01/37/712850137.db2.gz ZRGRTGAEZUFPNM-UWVGGRQHSA-N 0 0 210.277 0.705 10 0 BCAERN CCCNC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720540003 712850158 /nfs/dbraw/zinc/85/01/58/712850158.db2.gz JNDSKWZBPIWIAT-ZETCQYMHSA-N 0 0 211.269 0.585 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)CCO1 ZINC000720565656 712851365 /nfs/dbraw/zinc/85/13/65/712851365.db2.gz GDIUSSUXYVKPCY-CYDGBPFRSA-N 0 0 241.331 0.637 10 0 BCAERN CCCOCC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720571677 712852563 /nfs/dbraw/zinc/85/25/63/712852563.db2.gz FBHUJGXBAYPBOU-MRVPVSSYSA-N 0 0 226.280 0.419 10 0 BCAERN C[C@H](C(=O)NCC1CC(O)C1)[C@H]1CCCO1 ZINC000720571418 712852697 /nfs/dbraw/zinc/85/26/97/712852697.db2.gz HTNMCTURFPMSOR-IDWGSYCQSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1nc(N[C@H](C)c2cn(C)nn2)cc(=O)[nH]1 ZINC000720590397 712855973 /nfs/dbraw/zinc/85/59/73/712855973.db2.gz HUMPVYOKFPHRPL-ZCFIWIBFSA-N 0 0 234.263 0.792 10 0 BCAERN CC[C@H](C)NC(=O)CN[C@@H](C)c1cn(C)nn1 ZINC000720594143 712856430 /nfs/dbraw/zinc/85/64/30/712856430.db2.gz CVLDHNLDQNRSJD-IUCAKERBSA-N 0 0 239.323 0.380 10 0 BCAERN C[C@@H](NC(=O)c1ncccc1N)c1cn(C)nn1 ZINC000720617826 712859696 /nfs/dbraw/zinc/85/96/96/712859696.db2.gz FSCSFKSOEWLBGQ-SSDOTTSWSA-N 0 0 246.274 0.283 10 0 BCAERN CCOC(=O)c1nn[n-]c1C[NH2+][C@H](C)CC ZINC000685953469 538898256 /nfs/dbraw/zinc/89/82/56/538898256.db2.gz KRFKEWZUTBPMCN-SSDOTTSWSA-N 0 0 226.280 0.870 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CCO[C@@H]1C ZINC000685953637 538898275 /nfs/dbraw/zinc/89/82/75/538898275.db2.gz NSURQBZUTNWRSQ-RQJHMYQMSA-N 0 0 225.248 0.874 10 0 BCAERN CC(C)(C)OC(=O)c1nn[n-]c1[C@H]1CC[NH2+]1 ZINC000685954001 538898610 /nfs/dbraw/zinc/89/86/10/538898610.db2.gz RGIMORSZBDLPJP-ZCFIWIBFSA-N 0 0 224.264 0.794 10 0 BCAERN CCc1[nH]cnc1-c1n[nH]nc1C(=O)OC ZINC000685953955 538898669 /nfs/dbraw/zinc/89/86/69/538898669.db2.gz PDWIEFITEGFICT-UHFFFAOYSA-N 0 0 221.220 0.544 10 0 BCAERN CCn1nccc1-c1n[nH]nc1C(=O)OC ZINC000685954554 538899337 /nfs/dbraw/zinc/89/93/37/538899337.db2.gz UEZQMYXZQUHCQW-UHFFFAOYSA-N 0 0 221.220 0.475 10 0 BCAERN CC[NH2+][C@@H](c1[n-]nnc1C(=O)OC)C(C)C ZINC000685954838 538900008 /nfs/dbraw/zinc/90/00/08/538900008.db2.gz VQUZFKANIQDUGS-SSDOTTSWSA-N 0 0 226.280 0.898 10 0 BCAERN CC[NH2+][C@H](c1n[nH]nc1C(=O)[O-])C(C)C ZINC000685955038 538900172 /nfs/dbraw/zinc/90/01/72/538900172.db2.gz ZHRGHUBUOYIQNK-LURJTMIESA-N 0 0 212.253 0.810 10 0 BCAERN CCOC(=O)C(F)(F)CNCCOC ZINC000685956831 538901070 /nfs/dbraw/zinc/90/10/70/538901070.db2.gz GXPFRZGAJOYRJU-UHFFFAOYSA-N 0 0 211.208 0.421 10 0 BCAERN COC[C@H](C)N(C)CC(F)(F)C(=O)[O-] ZINC000685956891 538901751 /nfs/dbraw/zinc/90/17/51/538901751.db2.gz IVMYYYHWHMVCPJ-LURJTMIESA-N 0 0 211.208 0.673 10 0 BCAERN CC(C)(C)OC(=O)[C@@]1(C[NH3+])C[C@@H]1S(C)(=O)=O ZINC000685955945 538901862 /nfs/dbraw/zinc/90/18/62/538901862.db2.gz VBFSYNSAPBHCDB-OIBJUYFYSA-N 0 0 249.332 0.090 10 0 BCAERN NCC(F)(F)CN1C[C@H]2[C@@H](C1)C2(F)F ZINC000685956477 538902789 /nfs/dbraw/zinc/90/27/89/538902789.db2.gz DRGABBDTCKWCSB-OLQVQODUSA-N 0 0 212.190 0.777 10 0 BCAERN CCOC(=O)C(F)(F)CS(=O)(=O)CC ZINC000685956566 538902890 /nfs/dbraw/zinc/90/28/90/538902890.db2.gz GFDVTMZEFSEFBZ-UHFFFAOYSA-N 0 0 230.232 0.620 10 0 BCAERN C[C@@H]1CCN(CC(F)(F)CN)CCO1 ZINC000685956666 538903575 /nfs/dbraw/zinc/90/35/75/538903575.db2.gz HYVZMZJZCIMDFD-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN CCNCC(F)(F)CN1CCOCC1 ZINC000685957199 538904028 /nfs/dbraw/zinc/90/40/28/538904028.db2.gz URXHDAVRRBLQAN-UHFFFAOYSA-N 0 0 208.252 0.563 10 0 BCAERN CNCC(F)(F)CN1CCSCC1 ZINC000685957302 538904206 /nfs/dbraw/zinc/90/42/06/538904206.db2.gz QFCALDFGIIJODJ-UHFFFAOYSA-N 0 0 210.293 0.890 10 0 BCAERN CNCC(F)(F)CN1CCCOCC1 ZINC000685957671 538905062 /nfs/dbraw/zinc/90/50/62/538905062.db2.gz XONICFRRFDKIJA-UHFFFAOYSA-N 0 0 208.252 0.563 10 0 BCAERN CNCC(F)(F)CN(C)C[C@H](C)OC ZINC000685957806 538905468 /nfs/dbraw/zinc/90/54/68/538905468.db2.gz GQIPIOWMCOMAKS-QMMMGPOBSA-N 0 0 210.268 0.808 10 0 BCAERN CO[C@H](C)[C@@H]1[C@H](C)C(=O)NC12CCOCC2 ZINC000685959665 538906802 /nfs/dbraw/zinc/90/68/02/538906802.db2.gz QGGRDOXIOPHBOB-AEJSXWLSSA-N 0 0 227.304 0.953 10 0 BCAERN C[C@@]1(C(=O)[O-])CC2(C[C@H]1[NH3+])CCOCC2 ZINC000685960003 538907291 /nfs/dbraw/zinc/90/72/91/538907291.db2.gz XFVRJXAMLCEBNI-PSASIEDQSA-N 0 0 213.277 0.995 10 0 BCAERN COC(=O)[C@H](C)NCCC[C@@H](C)OC ZINC000685961767 538908409 /nfs/dbraw/zinc/90/84/09/538908409.db2.gz WFYRRBZLHNSXBQ-BDAKNGLRSA-N 0 0 203.282 0.953 10 0 BCAERN Cn1ccnc(N[C@H]2CCCC[C@H]2O)c1=O ZINC000061752244 398137963 /nfs/dbraw/zinc/13/79/63/398137963.db2.gz ZSXJCTVJNXWGFP-DTWKUNHWSA-N 0 0 223.276 0.496 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]1[NH2+]CC[C@H]1C ZINC000685953146 538897421 /nfs/dbraw/zinc/89/74/21/538897421.db2.gz GLOOUQWOPOPWAP-RITPCOANSA-N 0 0 210.237 0.262 10 0 BCAERN CCCS(=O)(=O)CCn1cnc(N)c1 ZINC000685964301 538911037 /nfs/dbraw/zinc/91/10/37/538911037.db2.gz QOMRAHCMHZWGRQ-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)[C@H](CO)SC ZINC000247339894 343977017 /nfs/dbraw/zinc/97/70/17/343977017.db2.gz HMTUBFYIJYZPGM-YIZRAAEISA-N 0 0 235.349 0.498 10 0 BCAERN C[C@H](C(N)=O)n1cc2ccc(N)cc2n1 ZINC000685965351 538911687 /nfs/dbraw/zinc/91/16/87/538911687.db2.gz AWMNDZBAKJNMJB-ZCFIWIBFSA-N 0 0 204.233 0.665 10 0 BCAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1C[C@H]2CCC[C@H]21 ZINC000572419762 398142787 /nfs/dbraw/zinc/14/27/87/398142787.db2.gz YMFCGKUDBJGYRG-UMSGYPCISA-N 0 0 243.347 0.883 10 0 BCAERN O=C1O[C@H]2O[C@H](c3ccccc3)O[C@H]2[C@H]1O ZINC000616588595 349499960 /nfs/dbraw/zinc/49/99/60/349499960.db2.gz MEIDXIAKOPACSF-MKHNBGRSSA-N 0 0 222.196 0.344 10 0 BCAERN CCc1cnc([C@H]2NC(=O)[C@H](C)N2)s1 ZINC000307386927 398150831 /nfs/dbraw/zinc/15/08/31/398150831.db2.gz BWSUQBZPJPGNTM-CAHLUQPWSA-N 0 0 211.290 0.812 10 0 BCAERN C[C@@H]1OCCN[C@H]1c1nc(C2CC2)no1 ZINC000299805220 398152902 /nfs/dbraw/zinc/15/29/02/398152902.db2.gz DBDGLMZKSWJLSE-POYBYMJQSA-N 0 0 209.249 0.996 10 0 BCAERN Cc1cc(CNC(=O)c2c[nH]nc2N)on1 ZINC000045014807 178014991 /nfs/dbraw/zinc/01/49/91/178014991.db2.gz NMAMEXDUBCYTEX-UHFFFAOYSA-N 0 0 221.220 0.218 10 0 BCAERN Cc1cc(CNC(=O)c2c(C)[nH]nc2N)no1 ZINC000044728694 178015999 /nfs/dbraw/zinc/01/59/99/178015999.db2.gz PJKWKOFZJHJDJG-UHFFFAOYSA-N 0 0 235.247 0.527 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cnco1 ZINC000616615303 398174858 /nfs/dbraw/zinc/17/48/58/398174858.db2.gz LJTYJMQOTMZJGQ-SSDOTTSWSA-N 0 0 231.277 0.405 10 0 BCAERN O=C1NC(=O)[C@@H](c2occc2Br)N1 ZINC000232457232 398181285 /nfs/dbraw/zinc/18/12/85/398181285.db2.gz RGEVZQIUUWPMNW-SCSAIBSYSA-N 0 0 245.032 0.923 10 0 BCAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(C)c1O ZINC000020424083 178058107 /nfs/dbraw/zinc/05/81/07/178058107.db2.gz DFQINAKFXBIFHG-VIFPVBQESA-N 0 0 209.245 0.963 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cccnc2N)C1 ZINC000616612329 349513581 /nfs/dbraw/zinc/51/35/81/349513581.db2.gz RYQBKBWZPBIKSY-MRVPVSSYSA-N 0 0 241.316 0.413 10 0 BCAERN O=C([C@@H]1C[C@H]1C1CC1)N1CCO[C@@H](CO)C1 ZINC000339940920 398182807 /nfs/dbraw/zinc/18/28/07/398182807.db2.gz AHCBKEWBJQHYDS-OUAUKWLOSA-N 0 0 225.288 0.252 10 0 BCAERN Cc1cc(Cl)nc(N2CC(CO)C2)n1 ZINC000095089870 178071889 /nfs/dbraw/zinc/07/18/89/178071889.db2.gz HLIGWRWZIUFEOV-UHFFFAOYSA-N 0 0 213.668 0.867 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1cccnc1 ZINC000536959880 398199402 /nfs/dbraw/zinc/19/94/02/398199402.db2.gz LKVCXDBLOSRPFL-VHSXEESVSA-N 0 0 238.287 0.784 10 0 BCAERN Cc1cc(F)ccc1C[NH2+]Cc1nnn[n-]1 ZINC000050577733 178086841 /nfs/dbraw/zinc/08/68/41/178086841.db2.gz QUEJMKZWLOKNQQ-UHFFFAOYSA-N 0 0 221.239 0.937 10 0 BCAERN Cc1cc(F)ccc1N[C@@H]1CC(=O)NC1=O ZINC000102669322 178091189 /nfs/dbraw/zinc/09/11/89/178091189.db2.gz IBPKOAISQCXUGY-SECBINFHSA-N 0 0 222.219 0.961 10 0 BCAERN Cc1cc(N)ccc1C(=O)N[C@H](C)C(N)=O ZINC000044748383 178105687 /nfs/dbraw/zinc/10/56/87/178105687.db2.gz HVCJDWMOMQOVJG-SSDOTTSWSA-N 0 0 221.260 0.181 10 0 BCAERN Cc1cc(N)ccc1NC(=O)CS(C)(=O)=O ZINC000038063872 178105841 /nfs/dbraw/zinc/10/58/41/178105841.db2.gz CCXTXWDOHBYGQS-UHFFFAOYSA-N 0 0 242.300 0.560 10 0 BCAERN CC[C@H](NC(=O)c1ccc(O)cc1F)C(N)=O ZINC000292715101 398203411 /nfs/dbraw/zinc/20/34/11/398203411.db2.gz FLMNCIOGIZQWAP-VIFPVBQESA-N 0 0 240.234 0.525 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CNC(=O)C1)C(F)(F)F ZINC000393823879 343982803 /nfs/dbraw/zinc/98/28/03/343982803.db2.gz BNFUYOHXGNBIJW-YFKPBYRVSA-N 0 0 238.209 0.580 10 0 BCAERN COCC(=O)NC1CN(C(=O)CCC(C)C)C1 ZINC000185226293 136219666 /nfs/dbraw/zinc/21/96/66/136219666.db2.gz ZFXZUUZJVURRGI-UHFFFAOYSA-N 0 0 242.319 0.396 10 0 BCAERN C[C@@H]1CSC[C@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000306813630 398205921 /nfs/dbraw/zinc/20/59/21/398205921.db2.gz APLDYRRFBSSXBV-HTRCEHHLSA-N 0 0 201.291 0.754 10 0 BCAERN Cc1cc(NC(=O)C[NH2+]CCCC(=O)[O-])no1 ZINC000035422540 178133013 /nfs/dbraw/zinc/13/30/13/178133013.db2.gz BSXOSQQCQCMHEQ-UHFFFAOYSA-N 0 0 241.247 0.376 10 0 BCAERN Cc1cc(NC(=O)[C@@H](NC(N)=O)C(C)C)n[nH]1 ZINC000070165327 178144481 /nfs/dbraw/zinc/14/44/81/178144481.db2.gz OVMMQRHEGLUJCJ-QMMMGPOBSA-N 0 0 239.279 0.350 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CSCN2)on1 ZINC000019480717 178149067 /nfs/dbraw/zinc/14/90/67/178149067.db2.gz WTLQALKXRQMWID-ZCFIWIBFSA-N 0 0 213.262 0.584 10 0 BCAERN COc1nc([C@@H](O)c2cn[nH]c2)cs1 ZINC000306564388 398211231 /nfs/dbraw/zinc/21/12/31/398211231.db2.gz QKIVZZNREMUBPI-ZETCQYMHSA-N 0 0 211.246 0.957 10 0 BCAERN Cc1cc(N[C@H]2CCC(=O)NC2)nc(C)n1 ZINC000082516057 178189134 /nfs/dbraw/zinc/18/91/34/178189134.db2.gz FJWCBDMZBMMZEI-VIFPVBQESA-N 0 0 220.276 0.784 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cnco1 ZINC000616648376 398221893 /nfs/dbraw/zinc/22/18/93/398221893.db2.gz KWVYKIFEOLLXMC-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1cnco1 ZINC000616648377 398221932 /nfs/dbraw/zinc/22/19/32/398221932.db2.gz MFVGCLGJNNQNJO-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ncc[nH]2)C1 ZINC000616660402 398223400 /nfs/dbraw/zinc/22/34/00/398223400.db2.gz HSTVYACOWLWBNB-QMMMGPOBSA-N 0 0 225.248 0.592 10 0 BCAERN C[C@@H]1C[C@H](O)CN1c1nc(N)ns1 ZINC000306641319 361750529 /nfs/dbraw/zinc/75/05/29/361750529.db2.gz QKXLWRBVXKMKKT-UHNVWZDZSA-N 0 0 200.267 0.080 10 0 BCAERN CCCC1N=NC(=S)N1CC(=O)OC ZINC000020590304 538932167 /nfs/dbraw/zinc/93/21/67/538932167.db2.gz OFMXKUBTYNVOLU-UHFFFAOYSA-N 0 0 215.278 0.692 10 0 BCAERN Cc1cc(OC2CC2)cc(S(N)(=O)=O)n1 ZINC000095722274 178208390 /nfs/dbraw/zinc/20/83/90/178208390.db2.gz BROXJTHWJLYKMC-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN CNC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C ZINC000207478888 259303261 /nfs/dbraw/zinc/30/32/61/259303261.db2.gz MFBPDFBWXAYFJF-SSDOTTSWSA-N 0 0 216.281 0.988 10 0 BCAERN CCC(CC)CNC(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000083357505 168356741 /nfs/dbraw/zinc/35/67/41/168356741.db2.gz CSSXAZSVHKJNQG-VIFPVBQESA-N 0 0 230.308 0.731 10 0 BCAERN Cc1cc([C@H](C)N[C@@H]2CCCNC2=O)no1 ZINC000309372140 178254383 /nfs/dbraw/zinc/25/43/83/178254383.db2.gz CCYDCKVLAVTKBC-DTWKUNHWSA-N 0 0 223.276 0.912 10 0 BCAERN CCOCn1cc(N)c(C(=O)OCC)n1 ZINC000229727315 538940602 /nfs/dbraw/zinc/94/06/02/538940602.db2.gz IJFLQVDRMRZVAC-UHFFFAOYSA-N 0 0 213.237 0.636 10 0 BCAERN C[NH+](C)CCCn1cc(N)c(C(=O)[O-])n1 ZINC000229717273 538940314 /nfs/dbraw/zinc/94/03/14/538940314.db2.gz PFBVDNWRPMMRGV-UHFFFAOYSA-N 0 0 212.253 0.115 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)c2cn[nH]c2)CCOC1 ZINC000356404176 398247965 /nfs/dbraw/zinc/24/79/65/398247965.db2.gz XJXFHUJBNJYPHG-GZMMTYOYSA-N 0 0 239.275 0.392 10 0 BCAERN Cc1ccc(-n2nc3nc(N)[nH]c(=O)c3n2)cc1 ZINC000072417389 178348431 /nfs/dbraw/zinc/34/84/31/178348431.db2.gz DYYWLGHGFHNHPL-UHFFFAOYSA-N 0 0 242.242 0.807 10 0 BCAERN Cc1ccc(=O)n([C@H](C)CC(N)=S)n1 ZINC000028091727 178361808 /nfs/dbraw/zinc/36/18/08/178361808.db2.gz ZJCVCGIBZVZMBP-SSDOTTSWSA-N 0 0 211.290 0.789 10 0 BCAERN Cc1ccc(=O)n(Cc2ccnc(N)c2)n1 ZINC000061811000 178361816 /nfs/dbraw/zinc/36/18/16/178361816.db2.gz ICAWKDJBLFXSJL-UHFFFAOYSA-N 0 0 216.244 0.577 10 0 BCAERN Cc1ccc(=O)n(Cc2cccnc2N)n1 ZINC000061810996 178361888 /nfs/dbraw/zinc/36/18/88/178361888.db2.gz MONKNLLBZKNDKO-UHFFFAOYSA-N 0 0 216.244 0.577 10 0 BCAERN CCc1nc2[nH]c(=O)c(CC)c(O)n2n1 ZINC000229926196 538949413 /nfs/dbraw/zinc/94/94/13/538949413.db2.gz LRJAVFLIJXFQJF-RXMQYKEDSA-N 0 0 208.221 0.459 10 0 BCAERN C[S@](=O)CCn1ncc2ccc(N)cc21 ZINC000400514848 538949738 /nfs/dbraw/zinc/94/97/38/538949738.db2.gz AUHRKMOYHPSJPT-HNNXBMFYSA-N 0 0 223.301 0.997 10 0 BCAERN CCCCS(=O)(=O)[N-][C@@H](C[NH3+])C(F)(F)F ZINC000401645668 538949940 /nfs/dbraw/zinc/94/99/40/538949940.db2.gz LEYDUNNRIBFFMS-LURJTMIESA-N 0 0 248.270 0.596 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCNc2ccccc21 ZINC000386532562 398265292 /nfs/dbraw/zinc/26/52/92/398265292.db2.gz AWHSHSRMECVPDM-VIFPVBQESA-N 0 0 245.282 0.581 10 0 BCAERN C[C@@H]1CN(CC(=O)N(C)C2CC2)C[C@@H](C)O1 ZINC000066411057 343998974 /nfs/dbraw/zinc/99/89/74/343998974.db2.gz WSVHROHXOIJKHX-NXEZZACHSA-N 0 0 226.320 0.716 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@@](C)(O)C1 ZINC000177340427 538951516 /nfs/dbraw/zinc/95/15/16/538951516.db2.gz QLRCUZCSQZLLSK-WCBMZHEXSA-N 0 0 201.266 0.252 10 0 BCAERN CNC(=O)[C@H](NC(=O)N1CCC[C@H]1C)C(C)C ZINC000178457590 538953120 /nfs/dbraw/zinc/95/31/20/538953120.db2.gz OHUVLUPIHCALAI-NXEZZACHSA-N 0 0 241.335 0.951 10 0 BCAERN Cc1ccc(C(=O)N2CCN(C=O)CC2)cn1 ZINC000034182139 178392661 /nfs/dbraw/zinc/39/26/61/178392661.db2.gz JPZKKWDSWCGCRO-UHFFFAOYSA-N 0 0 233.271 0.304 10 0 BCAERN CS(=O)(=O)N[C@@H]1CCCC[C@H]1CO ZINC000178917807 538953762 /nfs/dbraw/zinc/95/37/62/538953762.db2.gz POMOKOJEIPKXMD-JGVFFNPUSA-N 0 0 207.295 0.087 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)NCC(C)(C)C ZINC000179252103 538954859 /nfs/dbraw/zinc/95/48/59/538954859.db2.gz ZOPRTGUKNXIOMX-VIFPVBQESA-N 0 0 241.335 0.953 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H]1CCCOCC1 ZINC000180177235 538957244 /nfs/dbraw/zinc/95/72/44/538957244.db2.gz BUIYEPLQADLQOK-NXEZZACHSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1cc[nH]c1 ZINC000188855970 346846155 /nfs/dbraw/zinc/84/61/55/346846155.db2.gz LEKFKWIHTWOMNV-MRVPVSSYSA-N 0 0 221.260 0.365 10 0 BCAERN Cc1c(C[NH2+]CCCn2cncn2)cnn1C ZINC000381753228 398271133 /nfs/dbraw/zinc/27/11/33/398271133.db2.gz FGIDONVXUAABEK-UHFFFAOYSA-N 0 0 234.307 0.500 10 0 BCAERN CCC(CC)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104778442 168380351 /nfs/dbraw/zinc/38/03/51/168380351.db2.gz BUUNVZOUBUWUKH-LLVKDONJSA-N 0 0 243.351 0.805 10 0 BCAERN O=C1CCN(C[C@H]2CCSC2)C(=O)C1 ZINC000228576427 361849545 /nfs/dbraw/zinc/84/95/45/361849545.db2.gz SGMUMVQZEIEQHN-MRVPVSSYSA-N 0 0 213.302 0.931 10 0 BCAERN Nc1n[nH]c(=S)n1[C@@H]1CCCOC1 ZINC000070882270 361850175 /nfs/dbraw/zinc/85/01/75/361850175.db2.gz VKRBRFISDKXZSF-RXMQYKEDSA-N 0 0 200.267 0.874 10 0 BCAERN O=C1NC(=O)C2=Cc3ccccc3O[C@H]2N1 ZINC000001029465 342696259 /nfs/dbraw/zinc/69/62/59/342696259.db2.gz STJYSVRMZRMXHP-SNVBAGLBSA-N 0 0 216.196 0.628 10 0 BCAERN Cn1ncc(C(=O)c2ccc(N)cc2)n1 ZINC000306651551 361856542 /nfs/dbraw/zinc/85/65/42/361856542.db2.gz GDFIRLBSRMQKDI-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040176518 168381956 /nfs/dbraw/zinc/38/19/56/168381956.db2.gz ZELBPALCFCJXNQ-PSASIEDQSA-N 0 0 242.319 0.585 10 0 BCAERN C=CC(=O)N[C@@H](CCSC)C(=O)OC ZINC000144629617 342747277 /nfs/dbraw/zinc/74/72/77/342747277.db2.gz XZNPHEHNDJQKCG-ZETCQYMHSA-N 0 0 217.290 0.583 10 0 BCAERN CSC1=NCCN1C(=O)[C@@H]1CCO1 ZINC000306658063 361867660 /nfs/dbraw/zinc/86/76/60/361867660.db2.gz IJIXCMWNGXQFAG-LURJTMIESA-N 0 0 200.263 0.337 10 0 BCAERN O=C(c1cnns1)N1CCC(O)CC1 ZINC000035687614 342755688 /nfs/dbraw/zinc/75/56/88/342755688.db2.gz NWTRPVHWAYLQEZ-UHFFFAOYSA-N 0 0 213.262 0.135 10 0 BCAERN OCc1cnc(Sc2ncns2)nc1 ZINC000126848684 342756852 /nfs/dbraw/zinc/75/68/52/342756852.db2.gz HLGSYKMZNXCSFU-UHFFFAOYSA-N 0 0 226.286 0.972 10 0 BCAERN O=S1(=O)CC[C@H](Nc2cn[nH]c2)C1 ZINC000035764131 342759647 /nfs/dbraw/zinc/75/96/47/342759647.db2.gz MGVMIGNBSHMHFY-LURJTMIESA-N 0 0 201.251 0.009 10 0 BCAERN C[C@@H](Nc1ccnc(C(=O)[O-])c1)C(N)=O ZINC000035796284 342760638 /nfs/dbraw/zinc/76/06/38/342760638.db2.gz UNDKPNBUHADETN-RXMQYKEDSA-N 0 0 209.205 0.066 10 0 BCAERN COC(=O)C(C(=O)OC)c1ccc(C#N)cn1 ZINC000145486544 342761571 /nfs/dbraw/zinc/76/15/71/342761571.db2.gz KMPIIBNUPBRJPK-UHFFFAOYSA-N 0 0 234.211 0.383 10 0 BCAERN CSCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000172575889 346861352 /nfs/dbraw/zinc/86/13/52/346861352.db2.gz MAKNHZZATCQARL-OCAPTIKFSA-N 0 0 203.307 0.985 10 0 BCAERN CNC(=O)N1CCc2nnc(NC)cc2C1 ZINC000309641398 342771639 /nfs/dbraw/zinc/77/16/39/342771639.db2.gz KUJDQHSIIHRWJX-UHFFFAOYSA-N 0 0 221.264 0.216 10 0 BCAERN Nc1nc(C(F)(F)F)nc2n[nH]cc21 ZINC000004707116 342750879 /nfs/dbraw/zinc/75/08/79/342750879.db2.gz ZLNHHGMTQGGARS-UHFFFAOYSA-N 0 0 203.127 0.954 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@H]1CCCCNC1=O ZINC000043067754 342751230 /nfs/dbraw/zinc/75/12/30/342751230.db2.gz JLECXWCMLZHTDD-UWVGGRQHSA-N 0 0 241.335 0.999 10 0 BCAERN CN1CCO[C@H](CNC(=O)NC(C)(C)C)C1 ZINC000074902127 342783174 /nfs/dbraw/zinc/78/31/74/342783174.db2.gz MPEZPNCRMTXVHX-SECBINFHSA-N 0 0 229.324 0.415 10 0 BCAERN COc1cc(N)c2c(c1)OC[C@@H](CO)O2 ZINC000148065530 342787365 /nfs/dbraw/zinc/78/73/65/342787365.db2.gz YNDYRPGPOSZDIR-SSDOTTSWSA-N 0 0 211.217 0.410 10 0 BCAERN COCCn1cc(Br)c(N)n1 ZINC000040516022 538971637 /nfs/dbraw/zinc/97/16/37/538971637.db2.gz GRNJFCYDTMMZNS-UHFFFAOYSA-N 0 0 220.070 0.874 10 0 BCAERN COC(=O)CCc1ccc(C[C@@H](O)CO)cc1 ZINC000149571110 342793756 /nfs/dbraw/zinc/79/37/56/342793756.db2.gz ZXKIOVKFKHSDNG-GFCCVEGCSA-N 0 0 238.283 0.688 10 0 BCAERN Cn1cc(-c2cnc([S@@](C)=O)nn2)cn1 ZINC000216289168 342796564 /nfs/dbraw/zinc/79/65/64/342796564.db2.gz WSGYBMORZSVLHN-OAHLLOKOSA-N 0 0 223.261 0.010 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])[C@@H](C(=O)[O-])C1 ZINC000039941295 538970717 /nfs/dbraw/zinc/97/07/17/538970717.db2.gz GRWVAUGJTCEIBI-JGVFFNPUSA-N 0 0 244.291 0.655 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncncc1Cl ZINC000624686921 342816330 /nfs/dbraw/zinc/81/63/30/342816330.db2.gz NXZAATKTRDPTPY-SFYZADRCSA-N 0 0 229.667 0.692 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncc(Cl)cn1 ZINC000624687919 342816442 /nfs/dbraw/zinc/81/64/42/342816442.db2.gz RGLWFRJTYOIJCA-YUMQZZPRSA-N 0 0 229.667 0.692 10 0 BCAERN CN(C[C@H]1CCCO1)CC(F)(F)CN ZINC000379629830 538979231 /nfs/dbraw/zinc/97/92/31/538979231.db2.gz MJWRXDRKAJSVBL-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN Cc1cc(N[C@@H]2CCOC[C@@H]2O)nc(C)n1 ZINC000624682555 342819251 /nfs/dbraw/zinc/81/92/51/342819251.db2.gz PBUALPBHMQUXHP-ZJUUUORDSA-N 0 0 223.276 0.655 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncc(F)cn1 ZINC000624688941 342820456 /nfs/dbraw/zinc/82/04/56/342820456.db2.gz XRFCEHUJBLCKPG-YUMQZZPRSA-N 0 0 213.212 0.177 10 0 BCAERN Cn1cnc2c1ncnc2N[C@@H]1C[C@H]1CO ZINC000378718378 538973443 /nfs/dbraw/zinc/97/34/43/538973443.db2.gz DGTZXXULUVBEEA-NKWVEPMBSA-N 0 0 219.248 0.156 10 0 BCAERN CCc1c(N)n(C)nc1CS(C)(=O)=O ZINC000069714469 342821251 /nfs/dbraw/zinc/82/12/51/342821251.db2.gz NWGDGRWUEKWOOS-UHFFFAOYSA-N 0 0 217.294 0.109 10 0 BCAERN CC(C)n1cc(CN[C@@H]2C[C@H]2CO)nn1 ZINC000378710911 538973715 /nfs/dbraw/zinc/97/37/15/538973715.db2.gz SZSPANILPJJPNG-WCBMZHEXSA-N 0 0 210.281 0.329 10 0 BCAERN C/C(=C/Cl)CN1CCC(=O)NCC1=O ZINC000308478687 342829970 /nfs/dbraw/zinc/82/99/70/342829970.db2.gz VXYJNYFKYYZROC-DAXSKMNVSA-N 0 0 216.668 0.478 10 0 BCAERN Nc1ncn(CCOc2ccccc2)n1 ZINC000043458179 538981267 /nfs/dbraw/zinc/98/12/67/538981267.db2.gz NCKPSDVRHNNIMW-UHFFFAOYSA-N 0 0 204.233 0.939 10 0 BCAERN C[C@]1(n2cnnc2Cl)CCS(=O)(=O)C1 ZINC000071056933 361939553 /nfs/dbraw/zinc/93/95/53/361939553.db2.gz MTKFDGPKADDSQH-ZETCQYMHSA-N 0 0 235.696 0.465 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NC(C)(C)CO ZINC000189794459 538985305 /nfs/dbraw/zinc/98/53/05/538985305.db2.gz BZEYBIAGEGUBBM-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@@H](CO)C2)cs1 ZINC000381607869 539004508 /nfs/dbraw/zinc/00/45/08/539004508.db2.gz QYBBWQKOMRXQSJ-SNVBAGLBSA-N 0 0 241.312 0.890 10 0 BCAERN CCc1nc2n(n1)C[C@H]([NH2+]C1CSC1)CC2 ZINC000381696985 539005645 /nfs/dbraw/zinc/00/56/45/539005645.db2.gz HUKFQIWBSYYTHJ-MRVPVSSYSA-N 0 0 238.360 0.860 10 0 BCAERN C[C@H](c1ccc2c(c1)CCO2)S(N)(=O)=O ZINC000050349624 539010457 /nfs/dbraw/zinc/01/04/57/539010457.db2.gz SJYSTPWMFGRQJB-SSDOTTSWSA-N 0 0 227.285 0.971 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)OCCCO2 ZINC000050349847 539010516 /nfs/dbraw/zinc/01/05/16/539010516.db2.gz DIZLWQJKSQCNGJ-UHFFFAOYSA-N 0 0 243.284 0.636 10 0 BCAERN Cc1ncsc1[C@@H](C)S(N)(=O)=O ZINC000050349680 539010729 /nfs/dbraw/zinc/01/07/29/539010729.db2.gz HRXUUMLHOSTFAG-RXMQYKEDSA-N 0 0 206.292 0.801 10 0 BCAERN CC(C)(C)n1cc(CS(N)(=O)=O)cn1 ZINC000050349678 539010791 /nfs/dbraw/zinc/01/07/91/539010791.db2.gz GUCONEBCMDFDHR-UHFFFAOYSA-N 0 0 217.294 0.427 10 0 BCAERN Nc1nc(-n2ccnc2)nc2nc[nH]c21 ZINC000197731821 539012282 /nfs/dbraw/zinc/01/22/82/539012282.db2.gz RTBQOOYHJRQSQU-UHFFFAOYSA-N 0 0 201.193 0.121 10 0 BCAERN C[C@H]([C@@H]([NH3+])C(=O)[O-])n1cc(Cl)cn1 ZINC000710718304 539028022 /nfs/dbraw/zinc/02/80/22/539028022.db2.gz LINXZWMZTFLCBZ-INEUFUBQSA-N 0 0 203.629 0.509 10 0 BCAERN COCCC(=O)C1=C(O)C(C)(C)OC1 ZINC000392802221 539028093 /nfs/dbraw/zinc/02/80/93/539028093.db2.gz SMPAVUPJKYKION-SSDOTTSWSA-N 0 0 200.234 0.586 10 0 BCAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])n1cc(C2CC2)cn1 ZINC000710816491 539028261 /nfs/dbraw/zinc/02/82/61/539028261.db2.gz JSCQZDKJTUUUBJ-IMTBSYHQSA-N 0 0 209.249 0.733 10 0 BCAERN O=S1(=O)CC[C@H](NCc2cscn2)C1 ZINC000042221701 361972842 /nfs/dbraw/zinc/97/28/42/361972842.db2.gz RNHGSGGHTGZHRQ-ZETCQYMHSA-N 0 0 232.330 0.420 10 0 BCAERN CC1CCC(N(C)S(N)(=O)=O)CC1 ZINC000042238378 361973191 /nfs/dbraw/zinc/97/31/91/361973191.db2.gz ZYIFSDRQLKYMIU-UHFFFAOYSA-N 0 0 206.311 0.700 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000382019609 398300329 /nfs/dbraw/zinc/30/03/29/398300329.db2.gz PQLXVMCGHFGPAJ-KYXWUPHJSA-N 0 0 212.293 0.278 10 0 BCAERN O=C1CCC[C@@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000042397410 361995633 /nfs/dbraw/zinc/99/56/33/361995633.db2.gz ZTMATWQIDOETBJ-HTQZYQBOSA-N 0 0 202.275 0.790 10 0 BCAERN CC[C@H]1CN(C(=O)[C@H]2CCCO2)C[C@H]1O ZINC000400291761 323015943 /nfs/dbraw/zinc/01/59/43/323015943.db2.gz OFGDTSRWDUSEOW-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H](C[N@@H+]1CCOCC1(C)C)C(=O)[O-] ZINC000042462465 362001772 /nfs/dbraw/zinc/00/17/72/362001772.db2.gz VFCRCOXDRBCHLH-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@@H]1OCC[C@@H]1[N@H+](C)C(C)(C)C(=O)[O-] ZINC000134459629 342855458 /nfs/dbraw/zinc/85/54/58/342855458.db2.gz IPPXRMQPZBBSKK-YUMQZZPRSA-N 0 0 201.266 0.959 10 0 BCAERN Cc1ccc(N2C(=S)N=NC2N)cn1 ZINC000164986756 342863052 /nfs/dbraw/zinc/86/30/52/342863052.db2.gz KQFWBSLPNZSWNS-UHFFFAOYSA-N 0 0 207.262 0.842 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@](F)(CO)C1 ZINC000335646259 136244069 /nfs/dbraw/zinc/24/40/69/136244069.db2.gz CMQMFCNSSLQAQY-LLVKDONJSA-N 0 0 246.282 0.235 10 0 BCAERN O=C1CSC[C@@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000134563995 342868322 /nfs/dbraw/zinc/86/83/22/342868322.db2.gz IZFNYHGMGGWFSQ-RNFRBKRXSA-N 0 0 220.315 0.353 10 0 BCAERN C[C@H]1OCC[C@H]1N1C(=S)N=NC1CO ZINC000134577888 342869858 /nfs/dbraw/zinc/86/98/58/342869858.db2.gz ALWSULUACGWUFB-PHDIDXHHSA-N 0 0 215.278 0.409 10 0 BCAERN CCNS(=O)(=O)c1ncccc1F ZINC000233532989 342871619 /nfs/dbraw/zinc/87/16/19/342871619.db2.gz YVYCROUGLDOQNQ-UHFFFAOYSA-N 0 0 204.226 0.519 10 0 BCAERN NS(=O)(=O)c1ccc(CCCO)cc1 ZINC000013825337 342872444 /nfs/dbraw/zinc/87/24/44/342872444.db2.gz NSNHWGDFYDLMBS-UHFFFAOYSA-N 0 0 215.274 0.259 10 0 BCAERN C[C@@H](CO)Cn1ccnc(Cl)c1=O ZINC000165089280 342874485 /nfs/dbraw/zinc/87/44/85/342874485.db2.gz YPWYPBCUMHDTNZ-ZCFIWIBFSA-N 0 0 202.641 0.525 10 0 BCAERN C[C@H](CO)Nc1cn[nH]c(=O)c1Br ZINC000165096154 342874845 /nfs/dbraw/zinc/87/48/45/342874845.db2.gz XJUHSZUVDCKXGY-SCSAIBSYSA-N 0 0 248.080 0.325 10 0 BCAERN CS(=O)(=O)CC[C@H]1CSC[C@H]1O ZINC000134664219 342875061 /nfs/dbraw/zinc/87/50/61/342875061.db2.gz UJLDSOBOXSGISK-NKWVEPMBSA-N 0 0 210.320 0.145 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2cnns2)C1 ZINC000308882415 342875238 /nfs/dbraw/zinc/87/52/38/342875238.db2.gz DNVRCANHSUWJFQ-JGVFFNPUSA-N 0 0 229.305 0.120 10 0 BCAERN O=C(c1cnns1)N1CCC(=O)CC1 ZINC000059702987 342856173 /nfs/dbraw/zinc/85/61/73/342856173.db2.gz DSTXOWDFVFOIEH-UHFFFAOYSA-N 0 0 211.246 0.343 10 0 BCAERN CC(C)(C)ON[C@H]1CCS(=O)(=O)C1 ZINC000134488935 342859019 /nfs/dbraw/zinc/85/90/19/342859019.db2.gz FMNZUXHYYUEATR-ZETCQYMHSA-N 0 0 207.295 0.493 10 0 BCAERN COC(=O)[C@@H]1Oc2ccc(C(C)=O)cc2NC1=O ZINC000015442694 342896349 /nfs/dbraw/zinc/89/63/49/342896349.db2.gz BWTPWUGVGBRTKZ-SNVBAGLBSA-N 0 0 249.222 0.762 10 0 BCAERN CN(c1ncc(CO)s1)[C@@H]1CCOC1 ZINC000134787295 342888546 /nfs/dbraw/zinc/88/85/46/342888546.db2.gz TUVLVDZUFUREIA-SSDOTTSWSA-N 0 0 214.290 0.861 10 0 BCAERN CC(C)[N@@H+]1CC[C@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000226597334 342901441 /nfs/dbraw/zinc/90/14/41/342901441.db2.gz RGLLNUNZMTUGLN-SCZZXKLOSA-N 0 0 230.333 0.586 10 0 BCAERN CCc1nnc([C@H]2CN(C(C)=O)CCO2)[nH]1 ZINC000173556275 346871409 /nfs/dbraw/zinc/87/14/09/346871409.db2.gz IVCNVZFWKDUXPX-MRVPVSSYSA-N 0 0 224.264 0.287 10 0 BCAERN C[C@H]1NCC(=O)N1C[C@H]1CCSC1 ZINC000228630268 398325365 /nfs/dbraw/zinc/32/53/65/398325365.db2.gz IBSVYMQPDCMPNT-JGVFFNPUSA-N 0 0 200.307 0.517 10 0 BCAERN CN(C)C(=O)c1nc(NN)ccc1Cl ZINC000051093593 346878285 /nfs/dbraw/zinc/87/82/85/346878285.db2.gz DDYQJPDMNLJHHW-UHFFFAOYSA-N 0 0 214.656 0.722 10 0 BCAERN COC(=O)c1cc2ncccc2c(=O)o1 ZINC000575433881 398327943 /nfs/dbraw/zinc/32/79/43/398327943.db2.gz SPLMFWUKFQGHKH-UHFFFAOYSA-N 0 0 205.169 0.975 10 0 BCAERN C[C@H](NC(=O)[C@H](N)CC(N)=O)c1cccs1 ZINC000037482136 398328421 /nfs/dbraw/zinc/32/84/21/398328421.db2.gz ILHJVKWUXYDYDN-NKWVEPMBSA-N 0 0 241.316 0.128 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)[C@@]1(OC)CCOC1 ZINC000401632419 529461233 /nfs/dbraw/zinc/46/12/33/529461233.db2.gz FQOCYNKTYYPYTR-FXPVBKGRSA-N 0 0 213.277 0.707 10 0 BCAERN COc1ccc([C@@H](C)NC(=O)CO)cc1OC ZINC000136484383 398342453 /nfs/dbraw/zinc/34/24/53/398342453.db2.gz JCOPUBPTHOWGFR-MRVPVSSYSA-N 0 0 239.271 0.873 10 0 BCAERN [NH3+]CCN1CCc2ccccc2[C@@H]1c1nnn[n-]1 ZINC000616690996 398342489 /nfs/dbraw/zinc/34/24/89/398342489.db2.gz AUZBEZBPTPCDKO-LLVKDONJSA-N 0 0 244.302 0.106 10 0 BCAERN Nc1ccsc1C(=O)N1CC[C@H](O)C1 ZINC000061707278 398343685 /nfs/dbraw/zinc/34/36/85/398343685.db2.gz LODBWIFVJPPJBF-LURJTMIESA-N 0 0 212.274 0.537 10 0 BCAERN NCC(=O)c1ccc2c(c1)OCCCO2 ZINC000026472262 192056054 /nfs/dbraw/zinc/05/60/54/192056054.db2.gz CCQSLTKLGRSPJG-UHFFFAOYSA-N 0 0 207.229 0.989 10 0 BCAERN COC(=O)C1CCC(NC(N)=S)CC1 ZINC000144736930 342956972 /nfs/dbraw/zinc/95/69/72/342956972.db2.gz UFKPKJGFLHDXEP-UHFFFAOYSA-N 0 0 216.306 0.551 10 0 BCAERN CCN1CCC[C@H]([NH2+]Cc2ccnn2C)C1 ZINC000040502717 346903189 /nfs/dbraw/zinc/90/31/89/346903189.db2.gz NUUFXJKNSLVUAQ-NSHDSACASA-N 0 0 222.336 0.994 10 0 BCAERN Cc1csc(N2CCOC[C@H]2CO)n1 ZINC000159212651 349698003 /nfs/dbraw/zinc/69/80/03/349698003.db2.gz VNFISYBGBWGXBY-MRVPVSSYSA-N 0 0 214.290 0.649 10 0 BCAERN CN1CCO[C@H](CNCc2ccon2)C1 ZINC000083119698 342966728 /nfs/dbraw/zinc/96/67/28/342966728.db2.gz NRAOCTPZGHUGKW-SNVBAGLBSA-N 0 0 211.265 0.095 10 0 BCAERN CCOC(=O)C(=O)NCC(=O)Cc1ccccc1 ZINC000117498135 343000669 /nfs/dbraw/zinc/00/06/69/343000669.db2.gz VTIKYTTVGAEIJQ-UHFFFAOYSA-N 0 0 249.266 0.478 10 0 BCAERN CCSC(=O)NCCn1nccn1 ZINC000138736843 343002825 /nfs/dbraw/zinc/00/28/25/343002825.db2.gz BCIUFRJLBCZMNG-UHFFFAOYSA-N 0 0 200.267 0.741 10 0 BCAERN Cc1c(N)cccc1S(=O)(=O)N(C)C ZINC000021519666 343014454 /nfs/dbraw/zinc/01/44/54/343014454.db2.gz LKLNOXPTLFNWBX-UHFFFAOYSA-N 0 0 214.290 0.828 10 0 BCAERN CN(C)c1nccc(N[C@@H]2C[C@H]2CO)n1 ZINC000308919388 259340578 /nfs/dbraw/zinc/34/05/78/259340578.db2.gz GSLOTTOVJBBEIX-JGVFFNPUSA-N 0 0 208.265 0.335 10 0 BCAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@H](C)C(C)C ZINC000368897268 187221108 /nfs/dbraw/zinc/22/11/08/187221108.db2.gz QMYNELINYWVQCW-DVVUODLYSA-N 0 0 242.319 0.129 10 0 BCAERN [NH3+]Cc1cccc2c1CCO[C@@H]2C(=O)[O-] ZINC000584880256 343080762 /nfs/dbraw/zinc/08/07/62/343080762.db2.gz JYZUJNJSDFPLHX-JTQLQIEISA-N 0 0 207.229 0.844 10 0 BCAERN CC(C)Nc1ncc2c(N)nc(N)nc2n1 ZINC000584882519 343085154 /nfs/dbraw/zinc/08/51/54/343085154.db2.gz MSARXJHSQCMDEF-UHFFFAOYSA-N 0 0 219.252 0.017 10 0 BCAERN O=C([O-])C[N@@H+]1CCC[C@@H](NC(=O)C2CCC2)C1 ZINC000584883819 343087197 /nfs/dbraw/zinc/08/71/97/343087197.db2.gz NOYHHAITKXXDTE-SNVBAGLBSA-N 0 0 240.303 0.452 10 0 BCAERN CCNC(=O)N[C@H]1CCOC[C@H]1OC ZINC000306669305 362032539 /nfs/dbraw/zinc/03/25/39/362032539.db2.gz GNUCSZNHDFVCMM-JGVFFNPUSA-N 0 0 202.254 0.109 10 0 BCAERN CCc1n[nH]c(=S)n1[C@H](C)C(=O)NC ZINC000042572199 362009206 /nfs/dbraw/zinc/00/92/06/362009206.db2.gz UXNNFVJDHLCFSD-RXMQYKEDSA-N 0 0 214.294 0.810 10 0 BCAERN CC(C)C(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000309614163 343077881 /nfs/dbraw/zinc/07/78/81/343077881.db2.gz NJKPLRGFJKPNRL-UHFFFAOYSA-N 0 0 228.292 0.308 10 0 BCAERN COc1ccc(Cn2nnnc2NN)cc1 ZINC000142194352 343106423 /nfs/dbraw/zinc/10/64/23/343106423.db2.gz YEWCSGCPQKSNMR-UHFFFAOYSA-N 0 0 220.236 0.016 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@H]1O ZINC000323120461 259349948 /nfs/dbraw/zinc/34/99/48/259349948.db2.gz ANFRPZQUVMCENM-KYXWUPHJSA-N 0 0 213.277 0.441 10 0 BCAERN Cc1c(O)c(=O)ccn1[C@H]1CC[C@@H](CO)O1 ZINC000027517253 343118047 /nfs/dbraw/zinc/11/80/47/343118047.db2.gz ZNUBBTAJPLKMBM-WCBMZHEXSA-N 0 0 225.244 0.532 10 0 BCAERN C[C@]1(CNC(=O)[C@@H]2CNC(=O)C2)CC1(F)F ZINC000618604132 343129586 /nfs/dbraw/zinc/12/95/86/343129586.db2.gz OJTPHWZXTGLNMG-IMTBSYHQSA-N 0 0 232.230 0.284 10 0 BCAERN CNC(=O)CN(C)c1nccnc1Cl ZINC000043537709 343133145 /nfs/dbraw/zinc/13/31/45/343133145.db2.gz BWADJGCLEOMXCC-UHFFFAOYSA-N 0 0 214.656 0.312 10 0 BCAERN NC(=O)c1cccc(-c2cnc(=O)[nH]c2)c1 ZINC000065344621 343137968 /nfs/dbraw/zinc/13/79/68/343137968.db2.gz BNHGOXOVHTXOQL-UHFFFAOYSA-N 0 0 215.212 0.536 10 0 BCAERN COC(=O)CN1C(=O)c2ccc(N)cc2C1=O ZINC000019966063 343139761 /nfs/dbraw/zinc/13/97/61/343139761.db2.gz WTOZVUTWFGVJIP-UHFFFAOYSA-N 0 0 234.211 0.038 10 0 BCAERN COC(=O)Cc1csc(N(C)C)n1 ZINC000026444140 343140677 /nfs/dbraw/zinc/14/06/77/343140677.db2.gz ZCRYAMBAHVNBBL-UHFFFAOYSA-N 0 0 200.263 0.925 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000127511782 343178482 /nfs/dbraw/zinc/17/84/82/343178482.db2.gz PJEGAHJCXJKAQJ-LDYMZIIASA-N 0 0 228.292 0.450 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(O)cc(F)c1 ZINC000095640387 343154561 /nfs/dbraw/zinc/15/45/61/343154561.db2.gz IXANEDBEHRGAPH-VIFPVBQESA-N 0 0 213.208 0.574 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)NC(=O)[C@@H](C)C(=O)[O-] ZINC000122062700 343158225 /nfs/dbraw/zinc/15/82/25/343158225.db2.gz FOCRUWAZMJIYJX-NXEZZACHSA-N 0 0 244.335 0.800 10 0 BCAERN C[NH2+][C@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000123371809 343162005 /nfs/dbraw/zinc/16/20/05/343162005.db2.gz IXMWRDAOCGCDJO-JGVFFNPUSA-N 0 0 202.323 0.558 10 0 BCAERN C[C@H](O)C[N@@H+]1CCN(Cc2c[nH]cn2)C[C@@H]1C ZINC000245726266 136272390 /nfs/dbraw/zinc/27/23/90/136272390.db2.gz IUORZBYFERPDJU-QWRGUYRKSA-N 0 0 238.335 0.297 10 0 BCAERN COc1c(N)ncnc1N1CCn2ccnc2C1 ZINC000134885048 343191973 /nfs/dbraw/zinc/19/19/73/343191973.db2.gz CEMFLAORRVDXEV-UHFFFAOYSA-N 0 0 246.274 0.284 10 0 BCAERN Nc1[n-]c2nnc(Br)c-2c(N)[nH+]1 ZINC000032255447 343230811 /nfs/dbraw/zinc/23/08/11/343230811.db2.gz FVOVQYNWRQMJNK-UHFFFAOYSA-N 0 0 229.041 0.280 10 0 BCAERN CCS(=O)(=O)Nc1ncc(N)cc1C ZINC000157761971 343234745 /nfs/dbraw/zinc/23/47/45/343234745.db2.gz IQAYABSCQDDHME-UHFFFAOYSA-N 0 0 215.278 0.734 10 0 BCAERN CCOC(=O)CS[C@@H]1CCC(=O)N1 ZINC000238295095 343254011 /nfs/dbraw/zinc/25/40/11/343254011.db2.gz JNEMFFNMZZLXGE-SSDOTTSWSA-N 0 0 203.263 0.519 10 0 BCAERN COc1ccc([C@@H](O)[C@@H](CO)NC(C)=O)cc1 ZINC000221007391 343283349 /nfs/dbraw/zinc/28/33/49/343283349.db2.gz FTCKZMKSDJVBHN-VXGBXAGGSA-N 0 0 239.271 0.226 10 0 BCAERN CC(=O)N1C(=S)NC(=O)[C@@H]1Cc1ccccc1 ZINC000016917169 187252163 /nfs/dbraw/zinc/25/21/63/187252163.db2.gz YDHDBACVPOMBMF-JTQLQIEISA-N 0 0 248.307 0.861 10 0 BCAERN COc1ccc([C@@H]2CNC(=O)C2)cc1N ZINC000238366399 343255837 /nfs/dbraw/zinc/25/58/37/343255837.db2.gz PYOPRDWGDQZEHA-QMMMGPOBSA-N 0 0 206.245 0.881 10 0 BCAERN C[C@@H]1[C@@H](C(N)=O)C(=O)OC12CCCCC2 ZINC000238432669 343257362 /nfs/dbraw/zinc/25/73/62/343257362.db2.gz JVHAXENLFFMZJO-SFYZADRCSA-N 0 0 211.261 0.984 10 0 BCAERN CN(C=O)[C@H]1OC(=O)C(Cl)=C1Cl ZINC000033961807 343263403 /nfs/dbraw/zinc/26/34/03/343263403.db2.gz KQDFBJQGXQBAAZ-YFKPBYRVSA-N 0 0 210.016 0.647 10 0 BCAERN C[C@@H](O)CCc1nc2c(ncn2C)c(N)n1 ZINC000113699205 346932657 /nfs/dbraw/zinc/93/26/57/346932657.db2.gz XEXWEJHSNUTZSB-ZCFIWIBFSA-N 0 0 221.264 0.259 10 0 BCAERN Nc1nc2ccc([C@H]([NH3+])C(=O)[O-])cc2s1 ZINC000034162157 343265486 /nfs/dbraw/zinc/26/54/86/343265486.db2.gz QENOSBWAVWQODO-ZETCQYMHSA-N 0 0 223.257 0.963 10 0 BCAERN COC(=O)c1nc(NC(C)=O)ccc1O ZINC000034512590 343273997 /nfs/dbraw/zinc/27/39/97/343273997.db2.gz CAQBEYZFNGYKQH-UHFFFAOYSA-N 0 0 210.189 0.532 10 0 BCAERN CC(C)(CO)NC(=O)[C@](C)([NH3+])C1CC1 ZINC000037478952 187251750 /nfs/dbraw/zinc/25/17/50/187251750.db2.gz BBSRCHRVDXVJBY-SNVBAGLBSA-N 0 0 200.282 0.001 10 0 BCAERN CN(Cc1cscn1)C(=O)[C@@H]1COCCN1 ZINC000083873301 136286392 /nfs/dbraw/zinc/28/63/92/136286392.db2.gz ZSRYWSUTFNODCE-VIFPVBQESA-N 0 0 241.316 0.090 10 0 BCAERN CN(C(=O)[C@H]1COCCN1)C1CCCC1 ZINC000083872310 136286889 /nfs/dbraw/zinc/28/68/89/136286889.db2.gz SFVBFQQRYMKJQM-SNVBAGLBSA-N 0 0 212.293 0.376 10 0 BCAERN O=C(CCOCCc1ccccc1)NCCO ZINC000166191906 343318238 /nfs/dbraw/zinc/31/82/38/343318238.db2.gz GJDBTNPYUPDCLC-UHFFFAOYSA-N 0 0 237.299 0.744 10 0 BCAERN CC(=O)CCC(=O)CCN1C(=O)CCC1=O ZINC000039096047 187255290 /nfs/dbraw/zinc/25/52/90/187255290.db2.gz TZYWPOUJQHEPBF-UHFFFAOYSA-N 0 0 225.244 0.464 10 0 BCAERN CN(C)S(=O)(=O)c1ccnc(Cl)c1 ZINC000038008336 343364935 /nfs/dbraw/zinc/36/49/35/343364935.db2.gz FPVIIEGNAVXWQN-UHFFFAOYSA-N 0 0 220.681 0.985 10 0 BCAERN CN(CCO)Cn1sc2ccccc2c1=O ZINC000038638370 343377763 /nfs/dbraw/zinc/37/77/63/343377763.db2.gz ZFGLHALAVZEHQD-UHFFFAOYSA-N 0 0 238.312 0.945 10 0 BCAERN CC(=O)Nc1nc(C)c(NC(N)=O)s1 ZINC000031892776 187256282 /nfs/dbraw/zinc/25/62/82/187256282.db2.gz ZMKOMZSMRNGGSB-UHFFFAOYSA-N 0 0 214.250 0.901 10 0 BCAERN CN1CC(=S)N(C)c2nc[nH]c2C1=S ZINC000032254970 187256438 /nfs/dbraw/zinc/25/64/38/187256438.db2.gz IMFFGILJUGZNMZ-UHFFFAOYSA-N 0 0 226.330 0.794 10 0 BCAERN C[C@@]1(n2cc(C=O)cn2)CCS(=O)(=O)C1 ZINC000037760828 343354328 /nfs/dbraw/zinc/35/43/28/343354328.db2.gz HWEXSLBZARXDLQ-SECBINFHSA-N 0 0 228.273 0.229 10 0 BCAERN CC(C)(CO)NC(=O)c1cc(N)ccc1F ZINC000035651559 187258422 /nfs/dbraw/zinc/25/84/22/187258422.db2.gz GRHCBZKLJCZACM-UHFFFAOYSA-N 0 0 226.251 0.909 10 0 BCAERN C[C@@H]1C[C@@H](CNS(C)(=O)=O)C[C@H](C)O1 ZINC000335674501 136317946 /nfs/dbraw/zinc/31/79/46/136317946.db2.gz MVCYWBYJRATCGZ-AYMMMOKOSA-N 0 0 221.322 0.739 10 0 BCAERN Cn1cccc1C(=O)CN1CCC[C@@H](C(N)=O)C1 ZINC000035018821 187257346 /nfs/dbraw/zinc/25/73/46/187257346.db2.gz WIIDZTKPWUSUJP-SNVBAGLBSA-N 0 0 249.314 0.405 10 0 BCAERN COc1cc(Br)nc(N)n1 ZINC000039198844 343386783 /nfs/dbraw/zinc/38/67/83/343386783.db2.gz OTRRHYLVVMXRHB-UHFFFAOYSA-N 0 0 204.027 0.830 10 0 BCAERN Cn1c(NO)cc(=O)n(C2CCCCC2)c1=O ZINC000039216817 343387189 /nfs/dbraw/zinc/38/71/89/343387189.db2.gz FAIUTZYUTHBYAI-UHFFFAOYSA-N 0 0 239.275 0.853 10 0 BCAERN CC[C@H](C(=O)OC)N(C)C[C@@H]1CN(C)CCO1 ZINC000609261631 343396381 /nfs/dbraw/zinc/39/63/81/343396381.db2.gz TUQGOKCLVHTFGY-WDEREUQCSA-N 0 0 244.335 0.200 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CCN(Cc2ccccc2)C1 ZINC000040448700 343404115 /nfs/dbraw/zinc/40/41/15/343404115.db2.gz LIXSTZLQICRVBW-LBPRGKRZSA-N 0 0 234.299 0.793 10 0 BCAERN COCCOCC(=O)N1C[C@H]2CCC[C@H]21 ZINC000349348429 136342924 /nfs/dbraw/zinc/34/29/24/136342924.db2.gz MXVSKDWVKRJABH-NXEZZACHSA-N 0 0 213.277 0.660 10 0 BCAERN O=C([C@H]1CCC(=O)NC1)N1C[C@H]2CCC[C@H]21 ZINC000349374078 136343645 /nfs/dbraw/zinc/34/36/45/136343645.db2.gz YCRSGZWRFJNCSI-IVZWLZJFSA-N 0 0 222.288 0.524 10 0 BCAERN CC(=O)CC(=O)N1CCCSCC1 ZINC000042444766 343438580 /nfs/dbraw/zinc/43/85/80/343438580.db2.gz ZOQCZJASSDYCGH-UHFFFAOYSA-N 0 0 201.291 0.931 10 0 BCAERN CN(C(=O)[C@H]1CC(F)(F)CN1)C1CCC1 ZINC000261542357 136374456 /nfs/dbraw/zinc/37/44/56/136374456.db2.gz GUSFJQOMYXRDOZ-MRVPVSSYSA-N 0 0 218.247 0.995 10 0 BCAERN CC[C@@H](Nc1nnc(C)c(C)n1)C(N)=O ZINC000308970772 346944775 /nfs/dbraw/zinc/94/47/75/346944775.db2.gz ZFXYRACRFFXWBP-SSDOTTSWSA-N 0 0 209.253 0.164 10 0 BCAERN Cc1nn(C2CC[NH2+]CC2)cc1C(=O)[O-] ZINC000084251607 343526415 /nfs/dbraw/zinc/52/64/15/343526415.db2.gz AOXNHMJSRMXGPR-UHFFFAOYSA-N 0 0 209.249 0.814 10 0 BCAERN CC[C@@H]1CCOCCN1S(C)(=O)=O ZINC000616659851 343532987 /nfs/dbraw/zinc/53/29/87/343532987.db2.gz QKIRNOTXKLCEMQ-MRVPVSSYSA-N 0 0 207.295 0.447 10 0 BCAERN NC(=O)N1CCO[C@H](c2cocn2)CC1 ZINC000616665854 343533995 /nfs/dbraw/zinc/53/39/95/343533995.db2.gz ADJXHNZGYWUKJL-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN CN1c2ccccc2NC[C@@H]1S(N)(=O)=O ZINC000616686082 343538377 /nfs/dbraw/zinc/53/83/77/343538377.db2.gz WFPJSXONKGQUFH-VIFPVBQESA-N 0 0 227.289 0.163 10 0 BCAERN CCOC(=O)c1cc(C(=O)OCC)n(N)c1 ZINC000203804727 343545107 /nfs/dbraw/zinc/54/51/07/343545107.db2.gz NITLQFRQRWXROL-UHFFFAOYSA-N 0 0 226.232 0.555 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000616772854 343563396 /nfs/dbraw/zinc/56/33/96/343563396.db2.gz BSRSITPSJDYVQH-ZNSHCXBVSA-N 0 0 249.314 0.720 10 0 BCAERN CCCn1nc(C(=O)NCC)ccc1=O ZINC000047654635 343564552 /nfs/dbraw/zinc/56/45/52/343564552.db2.gz FCJRQLLPKZCPQZ-UHFFFAOYSA-N 0 0 209.249 0.403 10 0 BCAERN COC(=O)c1nc(Cl)nc(N)c1OC ZINC000047818716 343565872 /nfs/dbraw/zinc/56/58/72/343565872.db2.gz VHXVXHHVPQJMFM-UHFFFAOYSA-N 0 0 217.612 0.507 10 0 BCAERN CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NC1CC1 ZINC000048089487 343570778 /nfs/dbraw/zinc/57/07/78/343570778.db2.gz ZMAVQZCMBNRZPM-HTRCEHHLSA-N 0 0 213.281 0.348 10 0 BCAERN Cn1nnc([C@H]2NCCc3ccsc32)n1 ZINC000712515918 537787143 /nfs/dbraw/zinc/78/71/43/537787143.db2.gz OMEHVYUHHIHDAI-ZETCQYMHSA-N 0 0 221.289 0.507 10 0 BCAERN C[C@H]([NH2+][C@H]1CCOC[C@H]1O)c1ccccn1 ZINC000624236978 343583524 /nfs/dbraw/zinc/58/35/24/343583524.db2.gz NLQJKUJMZDBQFV-ZMLRMANQSA-N 0 0 222.288 0.882 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCC2(CCC2)O1 ZINC000712461742 537787864 /nfs/dbraw/zinc/78/78/64/537787864.db2.gz FMFRYQYYMQEEES-ZETCQYMHSA-N 0 0 205.279 0.377 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)c1ccco1 ZINC000049136722 343593273 /nfs/dbraw/zinc/59/32/73/343593273.db2.gz FBKQUHBUPBULEW-VIFPVBQESA-N 0 0 209.245 0.919 10 0 BCAERN CCCc1c(N)n2ncc(C)c2[nH]c1=O ZINC000712023239 537784799 /nfs/dbraw/zinc/78/47/99/537784799.db2.gz QWYAAOVTSOCBLI-UHFFFAOYSA-N 0 0 206.249 0.866 10 0 BCAERN COc1ccc(CN2C(=O)C[C@@H](O)C2=O)cc1 ZINC000205178384 343618701 /nfs/dbraw/zinc/61/87/01/343618701.db2.gz MMPZOAJGGCUAFV-SNVBAGLBSA-N 0 0 235.239 0.315 10 0 BCAERN CC(C)c1nccn1S(=O)(=O)N(C)C ZINC000205243559 343620602 /nfs/dbraw/zinc/62/06/02/343620602.db2.gz ZFCZWLJZIZHTNO-UHFFFAOYSA-N 0 0 217.294 0.661 10 0 BCAERN Nc1[nH]c(=O)nc2c1cnn2-c1ccccc1 ZINC000049474051 343599390 /nfs/dbraw/zinc/59/93/90/343599390.db2.gz FRBFOZQJZXPBQA-UHFFFAOYSA-N 0 0 227.227 0.691 10 0 BCAERN O=C(CN1CCCS1(=O)=O)c1cccs1 ZINC000050130700 343609823 /nfs/dbraw/zinc/60/98/23/343609823.db2.gz GBWLWYHBQFXFCW-UHFFFAOYSA-N 0 0 245.325 0.966 10 0 BCAERN COC(=O)N[C@H](CO)c1ccc(O)cc1 ZINC000379742140 343609904 /nfs/dbraw/zinc/60/99/04/343609904.db2.gz FTLBXYFIBGGJIX-SECBINFHSA-N 0 0 211.217 0.782 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@H]1CCNCC1(F)F ZINC000335866875 344036022 /nfs/dbraw/zinc/03/60/22/344036022.db2.gz MZSBQCRMDKETOP-DTWKUNHWSA-N 0 0 248.273 0.479 10 0 BCAERN CC1(C)C[C@]1(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000620080414 343642420 /nfs/dbraw/zinc/64/24/20/343642420.db2.gz NWERJXHZGJFZPD-HQJQHLMTSA-N 0 0 210.277 0.427 10 0 BCAERN CN(C)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000214862774 349825658 /nfs/dbraw/zinc/82/56/58/349825658.db2.gz HOTBFQFZHWJTOM-IUCAKERBSA-N 0 0 220.338 0.408 10 0 BCAERN [NH3+][C@@](Cn1cc(Cl)cn1)(C(=O)[O-])C1CC1 ZINC000068943224 537804406 /nfs/dbraw/zinc/80/44/06/537804406.db2.gz CDBOWHCCNFKBOR-SECBINFHSA-N 0 0 229.667 0.729 10 0 BCAERN [NH3+][C@@H](CN1CCc2ccccc21)C(=O)[O-] ZINC000043699988 343703883 /nfs/dbraw/zinc/70/38/83/343703883.db2.gz REKCTHBDOVVJFL-VIFPVBQESA-N 0 0 206.245 0.461 10 0 BCAERN CC(=O)NCc1ccc(C(N)=S)cc1 ZINC000051666766 187270876 /nfs/dbraw/zinc/27/08/76/187270876.db2.gz XOSSJRWOKKGWCQ-UHFFFAOYSA-N 0 0 208.286 0.957 10 0 BCAERN COCc1c(N)c(=O)n([C@H](C)C2CC2)n1C ZINC000051698814 187270901 /nfs/dbraw/zinc/27/09/01/187270901.db2.gz NKFNWORPDGMCLO-SSDOTTSWSA-N 0 0 225.292 0.886 10 0 BCAERN O=C(OCc1ccccc1)[C@@H]1CNCCO1 ZINC000043705356 343708550 /nfs/dbraw/zinc/70/85/50/343708550.db2.gz KSDSLTGLIGWVHY-NSHDSACASA-N 0 0 221.256 0.718 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc2c(c1)CC(=O)N2 ZINC000084039983 343711639 /nfs/dbraw/zinc/71/16/39/343711639.db2.gz GBBDIJAEVIPVOK-SECBINFHSA-N 0 0 234.255 0.224 10 0 BCAERN CCCCC[C@H](O)[C@@](C)(O)C(=O)OC ZINC000206789611 343712870 /nfs/dbraw/zinc/71/28/70/343712870.db2.gz AAMSBYOTKLZTOC-WCBMZHEXSA-N 0 0 204.266 0.852 10 0 BCAERN O=C(C1CCOCC1)N1CCC(=O)CC1 ZINC000061672413 343728031 /nfs/dbraw/zinc/72/80/31/343728031.db2.gz SDGQELHZGFHJSJ-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN Cc1n[nH]cc1CNC(=O)c1csc(N)n1 ZINC000055188017 187272262 /nfs/dbraw/zinc/27/22/62/187272262.db2.gz VFCCMJQQCBSKLL-UHFFFAOYSA-N 0 0 237.288 0.687 10 0 BCAERN Cc1csc(CCNC(N)=S)n1 ZINC000063134402 343749818 /nfs/dbraw/zinc/74/98/18/343749818.db2.gz HCVYEUYZRLFPAV-UHFFFAOYSA-N 0 0 201.320 0.827 10 0 BCAERN CC(C)(NC(=O)c1ccn[nH]1)C(N)=S ZINC000062777554 346964576 /nfs/dbraw/zinc/96/45/76/346964576.db2.gz BOZMNIZGOMBMFR-UHFFFAOYSA-N 0 0 212.278 0.204 10 0 BCAERN OC[C@H]1COCCN1Cc1nnc(Cl)s1 ZINC000159038242 346985554 /nfs/dbraw/zinc/98/55/54/346985554.db2.gz YGTGUJNYXJHFIK-LURJTMIESA-N 0 0 249.723 0.385 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2CNC(=O)C2)s1 ZINC000110354230 178598411 /nfs/dbraw/zinc/59/84/11/178598411.db2.gz PPIBWJQLOYYAOC-MRVPVSSYSA-N 0 0 238.312 0.809 10 0 BCAERN Cn1cc(CC(=O)c2ccnnc2)cn1 ZINC000159063350 347000359 /nfs/dbraw/zinc/00/03/59/347000359.db2.gz PHDNPIAOGSBMMO-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN Cc1cn(CC(=O)NCC(C)C)nc1N ZINC000069760191 537832540 /nfs/dbraw/zinc/83/25/40/537832540.db2.gz XQJLGHUBKWRPTO-UHFFFAOYSA-N 0 0 210.281 0.546 10 0 BCAERN Nc1nn([C@@H]2CCCCNC2=O)cc1Cl ZINC000069759608 537832571 /nfs/dbraw/zinc/83/25/71/537832571.db2.gz LQKMJWQETCYTAW-SSDOTTSWSA-N 0 0 228.683 0.960 10 0 BCAERN NC(=O)[C@H](N)c1sccc1Br ZINC000228006914 349892729 /nfs/dbraw/zinc/89/27/29/349892729.db2.gz LVCBDRALQCHBAI-SCSAIBSYSA-N 0 0 235.106 0.996 10 0 BCAERN Nc1nn(CCN2CCOCC2)cc1Cl ZINC000069759714 537833102 /nfs/dbraw/zinc/83/31/02/537833102.db2.gz XCNGFEJIEQOJMQ-UHFFFAOYSA-N 0 0 230.699 0.451 10 0 BCAERN CC(C)N(C)C(=O)Cn1cc(Cl)c(N)n1 ZINC000069759708 537833155 /nfs/dbraw/zinc/83/31/55/537833155.db2.gz RQBBYEBXLCCUQK-UHFFFAOYSA-N 0 0 230.699 0.986 10 0 BCAERN CN(C)C(=O)CCCn1cc(Cl)c(N)n1 ZINC000069759675 537833183 /nfs/dbraw/zinc/83/31/83/537833183.db2.gz IZHPCTSCKZTECQ-UHFFFAOYSA-N 0 0 230.699 0.987 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000678354106 488245995 /nfs/dbraw/zinc/24/59/95/488245995.db2.gz FFNDLWWTHZMIPY-VLEAKVRGSA-N 0 0 227.304 0.831 10 0 BCAERN O[C@H]1CCC2(C[C@H]1OC1COC1)OCCO2 ZINC000165623857 343939846 /nfs/dbraw/zinc/93/98/46/343939846.db2.gz BHEZKDLMCDIFFW-VHSXEESVSA-N 0 0 230.260 0.058 10 0 BCAERN OCC1(Nc2ncns2)CCOCC1 ZINC000230741301 347014581 /nfs/dbraw/zinc/01/45/81/347014581.db2.gz NCWUTPRFZHCGHS-UHFFFAOYSA-N 0 0 215.278 0.492 10 0 BCAERN Cc1ncsc1CN1C[C@H](O)CC1=O ZINC000069973178 343945738 /nfs/dbraw/zinc/94/57/38/343945738.db2.gz HYEOEJBRBBMYAA-SSDOTTSWSA-N 0 0 212.274 0.545 10 0 BCAERN C[C@@H](N)C(=O)c1c(Br)nnn1C ZINC000216865942 343919603 /nfs/dbraw/zinc/91/96/03/343919603.db2.gz FLZKLNIKDKCZAH-GSVOUGTGSA-N 0 0 233.069 0.108 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCOC(C)(C)C1 ZINC000036232776 343973083 /nfs/dbraw/zinc/97/30/83/343973083.db2.gz JGEDIFQJWWCWCG-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN COc1nc(C(=N)NO)ccc1-n1cnc(C)c1 ZINC000149364302 343974916 /nfs/dbraw/zinc/97/49/16/343974916.db2.gz MIBKDLJNOITWBV-UHFFFAOYSA-N 0 0 247.258 0.888 10 0 BCAERN Nc1cccc(-c2ncn(CCO)n2)c1 ZINC000168127381 537837090 /nfs/dbraw/zinc/83/70/90/537837090.db2.gz UAYJVTSLTDIGDP-UHFFFAOYSA-N 0 0 204.233 0.520 10 0 BCAERN C[C@H]1CSCC[N@@H+]1C[C@](C)(O)C(=O)[O-] ZINC000070714836 343954895 /nfs/dbraw/zinc/95/48/95/343954895.db2.gz ZSHAQQZTAIHAHG-CBAPKCEASA-N 0 0 219.306 0.259 10 0 BCAERN Cc1ncsc1CNC(=S)NN ZINC000070837315 343956379 /nfs/dbraw/zinc/95/63/79/343956379.db2.gz QLLNSPNMXUEDHS-UHFFFAOYSA-N 0 0 202.308 0.289 10 0 BCAERN Cc1cc(Cn2c(N)n[nH]c2=S)on1 ZINC000070883337 343956957 /nfs/dbraw/zinc/95/69/57/343956957.db2.gz PTDFIOXQQKMYMT-UHFFFAOYSA-N 0 0 211.250 0.868 10 0 BCAERN COC(=O)c1cn(Cc2ccncc2C)nn1 ZINC000603248061 349899444 /nfs/dbraw/zinc/89/94/44/349899444.db2.gz YITMFSCYEGTCEH-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](CO)C[C@@H]1CO ZINC000079061894 187281542 /nfs/dbraw/zinc/28/15/42/187281542.db2.gz WJEVPMAGBRSSAM-DTWKUNHWSA-N 0 0 231.292 0.597 10 0 BCAERN COCCNc1nc2nc(C)cc(C)n2n1 ZINC000072417596 343958410 /nfs/dbraw/zinc/95/84/10/343958410.db2.gz IRTYKHOQQDDSOU-UHFFFAOYSA-N 0 0 221.264 0.799 10 0 BCAERN CNS(=O)(=O)Nc1ccc(F)nc1 ZINC000234392349 343963402 /nfs/dbraw/zinc/96/34/02/343963402.db2.gz XLXLZOYALBCYIO-UHFFFAOYSA-N 0 0 205.214 0.097 10 0 BCAERN CC[C@H](C(=O)OC)N1CCC[C@@H](NC(C)=O)C1 ZINC000249718640 362289954 /nfs/dbraw/zinc/28/99/54/362289954.db2.gz KUEUZODQCWZOCA-GHMZBOCLSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@]1(O)CCC[N@@H+]([C@@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000157449760 344103932 /nfs/dbraw/zinc/10/39/32/344103932.db2.gz VUNROUMKVXBXND-NGZCFLSTSA-N 0 0 213.277 0.696 10 0 BCAERN CCON1CCC(=O)[C@H](C(=O)OC)C1 ZINC000238298155 344105158 /nfs/dbraw/zinc/10/51/58/344105158.db2.gz OAMYYOCYCYUUNL-SSDOTTSWSA-N 0 0 201.222 0.002 10 0 BCAERN CN(C)C(=O)CC(=O)N1CCOC2(CCC2)C1 ZINC000128450140 347026107 /nfs/dbraw/zinc/02/61/07/347026107.db2.gz ZXXNWUAXDRNPPZ-UHFFFAOYSA-N 0 0 240.303 0.246 10 0 BCAERN CCOC(=O)[C@H]1NC(=O)C[C@H]1C(F)(F)F ZINC000214863570 344109473 /nfs/dbraw/zinc/10/94/73/344109473.db2.gz GVCFMBFMNJFYMG-XINAWCOVSA-N 0 0 225.166 0.617 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)[C@H]1[C@@H]2COC[C@@H]21 ZINC000395100356 344078648 /nfs/dbraw/zinc/07/86/48/344078648.db2.gz ZHHOGMWNLKULOS-ZIQFBCGOSA-N 0 0 239.315 0.546 10 0 BCAERN CC[NH2+]C(C)(C)c1cn(CC(=O)[O-])nn1 ZINC000616569280 344170229 /nfs/dbraw/zinc/17/02/29/344170229.db2.gz JCBZVLUYGVFVPJ-UHFFFAOYSA-N 0 0 212.253 0.207 10 0 BCAERN CC(=O)N(C)[C@]1(C(=O)[O-])C[C@@H](C)[N@@H+](C)C1 ZINC000127291719 344121431 /nfs/dbraw/zinc/12/14/31/344121431.db2.gz DKYOROLSNBVOHO-GMSGAONNSA-N 0 0 214.265 0.012 10 0 BCAERN NS(=O)(=O)c1cc(Cl)nnc1Cl ZINC000127329641 344141083 /nfs/dbraw/zinc/14/10/83/344141083.db2.gz FNCGOMAYOUGXQL-UHFFFAOYSA-N 0 0 228.060 0.431 10 0 BCAERN [NH3+][C@H](C(=O)N1CC[C@@H](O)C1)c1ccccc1 ZINC000061712354 187288648 /nfs/dbraw/zinc/28/86/48/187288648.db2.gz SQKNAZVYDJEIIM-MNOVXSKESA-N 0 0 220.272 0.280 10 0 BCAERN CCOC(=O)C1(C(C)=O)COCOC1 ZINC000216409639 344147592 /nfs/dbraw/zinc/14/75/92/344147592.db2.gz XFGIVNKLFLAAOP-UHFFFAOYSA-N 0 0 202.206 0.129 10 0 BCAERN CN1CC[NH2+]C[C@@H]1C(=O)c1ccc(O)cc1 ZINC000095932809 187288888 /nfs/dbraw/zinc/28/88/88/187288888.db2.gz QELUHMDZTWXKOL-LLVKDONJSA-N 0 0 220.272 0.479 10 0 BCAERN O=S1(=O)NCCOC[C@H]1c1ccccc1 ZINC000216625175 344150570 /nfs/dbraw/zinc/15/05/70/344150570.db2.gz HRVVRSSZTMSNNY-JTQLQIEISA-N 0 0 227.285 0.677 10 0 BCAERN CCC[C@@H]([NH2+]CCC(=O)OC)C(=O)[O-] ZINC000216250104 344236228 /nfs/dbraw/zinc/23/62/28/344236228.db2.gz QQVXJXXHSGDVRR-SSDOTTSWSA-N 0 0 203.238 0.392 10 0 BCAERN CC(C)C(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616571403 344180880 /nfs/dbraw/zinc/18/08/80/344180880.db2.gz GHOAKEMQLJQPOG-SNVBAGLBSA-N 0 0 242.319 0.602 10 0 BCAERN COCCC(=O)Nc1cnc(N)c(OC)c1 ZINC000616572400 344183481 /nfs/dbraw/zinc/18/34/81/344183481.db2.gz MAXVZIYPAQHXEO-UHFFFAOYSA-N 0 0 225.248 0.647 10 0 BCAERN C=CC(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616572325 344183637 /nfs/dbraw/zinc/18/36/37/344183637.db2.gz KTVFDPHPDCXOGY-SECBINFHSA-N 0 0 226.276 0.132 10 0 BCAERN C/C=C/C(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616573238 344185392 /nfs/dbraw/zinc/18/53/92/344185392.db2.gz QUDBKKFHJDAZOB-PBKGFPTLSA-N 0 0 240.303 0.603 10 0 BCAERN CCN1C(=O)c2ccc(CO)cc2C1=O ZINC000616573647 344185570 /nfs/dbraw/zinc/18/55/70/344185570.db2.gz JDUWABKGEJBBBU-UHFFFAOYSA-N 0 0 205.213 0.795 10 0 BCAERN CN(CC(=O)[O-])C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000127493585 344192087 /nfs/dbraw/zinc/19/20/87/344192087.db2.gz NVDQVXMCSPATTF-SNVBAGLBSA-N 0 0 214.265 0.062 10 0 BCAERN NC(=O)Cn1cc2c(c1)C(=O)CCCC2 ZINC000135383590 344246890 /nfs/dbraw/zinc/24/68/90/344246890.db2.gz SBQUGMWDCNJCGE-UHFFFAOYSA-N 0 0 206.245 0.883 10 0 BCAERN CO[C@@H]1CCC[C@H]1NC(=O)C(C)(C)O ZINC000234772994 344252830 /nfs/dbraw/zinc/25/28/30/344252830.db2.gz SKEMXJZJVFCZLL-HTQZYQBOSA-N 0 0 201.266 0.441 10 0 BCAERN CO[C@H]1C[C@H](NC(=S)NN)C1(C)C ZINC000234793354 344265340 /nfs/dbraw/zinc/26/53/40/344265340.db2.gz BHXLSDDJPXGWRC-WDSKDSINSA-N 0 0 203.311 0.138 10 0 BCAERN COc1cc(NN)nc(C(F)(F)F)n1 ZINC000234823908 344270990 /nfs/dbraw/zinc/27/09/90/344270990.db2.gz VYXFBAMTQOTMQN-UHFFFAOYSA-N 0 0 208.143 0.790 10 0 BCAERN CCNc1cn[nH]c(=O)c1Br ZINC000039019191 344279171 /nfs/dbraw/zinc/27/91/71/344279171.db2.gz MDOINADCWLOMBB-UHFFFAOYSA-N 0 0 218.054 0.964 10 0 BCAERN C/C(=C\c1ccccc1)C(=O)OC[C@@H](O)CO ZINC000027648040 344282965 /nfs/dbraw/zinc/28/29/65/344282965.db2.gz MQHMWKSAAHWSNZ-PMDBQALLSA-N 0 0 236.267 0.986 10 0 BCAERN Cn1nnc(Br)c1C(C)(C)O ZINC000236078415 344294204 /nfs/dbraw/zinc/29/42/04/344294204.db2.gz DAEMYCONTNNEFP-UHFFFAOYSA-N 0 0 220.070 0.805 10 0 BCAERN CCOC(=O)C(=O)C[C@@H]1COC(C)(C)O1 ZINC000218814240 344243925 /nfs/dbraw/zinc/24/39/25/344243925.db2.gz QOEBQPHGJGOOLE-SSDOTTSWSA-N 0 0 216.233 0.660 10 0 BCAERN CC(C)SCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000600588405 344319074 /nfs/dbraw/zinc/31/90/74/344319074.db2.gz ZZKAJGYCINACFZ-IUCAKERBSA-N 0 0 233.333 0.394 10 0 BCAERN COc1ccc(C(=O)OC[C@](C)(O)CO)cc1 ZINC000199991549 344346071 /nfs/dbraw/zinc/34/60/71/344346071.db2.gz YVCOSGLBNVJEIG-GFCCVEGCSA-N 0 0 240.255 0.595 10 0 BCAERN Nc1cnc(Cl)nc1N1CC[C@@H](O)C1 ZINC000236358489 344356658 /nfs/dbraw/zinc/35/66/58/344356658.db2.gz JPVCKVYMKJOOHF-RXMQYKEDSA-N 0 0 214.656 0.283 10 0 BCAERN Cc1nnc([C@H]2CCCCS2(=O)=O)[nH]1 ZINC000167777626 347047721 /nfs/dbraw/zinc/04/77/21/347047721.db2.gz PDCWXZMPBLVAOO-SSDOTTSWSA-N 0 0 215.278 0.753 10 0 BCAERN C1=CC2=NN=C(N3CCOCC3)[C@H]2N=C1 ZINC000100727238 187291015 /nfs/dbraw/zinc/29/10/15/187291015.db2.gz CVQGCXFXCVXPIC-VIFPVBQESA-N 0 0 204.233 0.096 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@H](C)CC=O ZINC000037627332 344405079 /nfs/dbraw/zinc/40/50/79/344405079.db2.gz GOVWEZNPUNFOSA-MRVPVSSYSA-N 0 0 230.260 0.954 10 0 BCAERN C[C@@H](C[NH3+])Nc1nc[n-]c(=O)c1Cl ZINC000166064600 344468710 /nfs/dbraw/zinc/46/87/10/344468710.db2.gz MSLISXAVZRXGCO-BYPYZUCNSA-N 0 0 202.645 0.182 10 0 BCAERN O=S1(=O)CCCC[C@@H]1C1N=NC(=S)N1 ZINC000167781527 347052491 /nfs/dbraw/zinc/05/24/91/347052491.db2.gz LGAVFFFWSDBSOH-RXMQYKEDSA-N 0 0 233.318 0.733 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@@H](C)[C@@H](O)C1 ZINC000230265635 344476562 /nfs/dbraw/zinc/47/65/62/344476562.db2.gz SWFLUAITIRBOCG-HLTSFMKQSA-N 0 0 201.266 0.552 10 0 BCAERN CC1N=NC(=S)N1[C@@H]1CCN(C)C1=O ZINC000230278296 344477676 /nfs/dbraw/zinc/47/76/76/344477676.db2.gz CFIRSDJCGXDDFL-ZCFIWIBFSA-N 0 0 212.278 0.278 10 0 BCAERN [NH3+][C@@H]1CC[C@@H]2CN(C(=O)c3ncccc3O)C[C@@H]12 ZINC000381171993 344482260 /nfs/dbraw/zinc/48/22/60/344482260.db2.gz LOGZLGRFKMLNSE-OPRDCNLKSA-N 0 0 247.298 0.597 10 0 BCAERN Nc1ccc(Cl)c(-n2cn[nH]c2=O)c1 ZINC000230390900 344574690 /nfs/dbraw/zinc/57/46/90/344574690.db2.gz IRAFVNYGHDDRAF-UHFFFAOYSA-N 0 0 210.624 0.796 10 0 BCAERN CCOC(=O)Cc1cc(C#N)cc(N)n1 ZINC000396050219 344589943 /nfs/dbraw/zinc/58/99/43/344589943.db2.gz CMQZUJBOQDVHHH-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COC(=O)c1c(O)cc(C#N)cc1C=O ZINC000396138799 344614479 /nfs/dbraw/zinc/61/44/79/344614479.db2.gz SGAVNCCOYTWGJC-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1c(F)ccc(CO)c1C#N ZINC000396142270 344616308 /nfs/dbraw/zinc/61/63/08/344616308.db2.gz IFDQSBYZSYZGCE-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1c(C#N)ccc(CO)c1F ZINC000396144693 344617887 /nfs/dbraw/zinc/61/78/87/344617887.db2.gz PVCAJKMLWHTSDE-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN C[C@@H]1CN(C/C=C/C(=O)[O-])C[C@H](C)[N@H+]1C ZINC000127685528 344601421 /nfs/dbraw/zinc/60/14/21/344601421.db2.gz HGNWXXXQFQNMTA-XYBNDFSHSA-N 0 0 212.293 0.652 10 0 BCAERN Cc1cc(S(N)(=O)=O)cc(C)c1[N+](=O)[O-] ZINC000396100685 344602409 /nfs/dbraw/zinc/60/24/09/344602409.db2.gz TXFKEIJCTQPKGH-UHFFFAOYSA-N 0 0 230.245 0.859 10 0 BCAERN Cc1cc([N+](=O)[O-])c(F)cc1S(N)(=O)=O ZINC000396108382 344605013 /nfs/dbraw/zinc/60/50/13/344605013.db2.gz VTSMYKFBMSSWOE-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1ccc(OC)c(S(N)(=O)=O)c1F ZINC000396118682 344607939 /nfs/dbraw/zinc/60/79/39/344607939.db2.gz HZFBICHTESWIKW-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COc1cc(S(N)(=O)=O)cc(OC)c1F ZINC000396121353 344608475 /nfs/dbraw/zinc/60/84/75/344608475.db2.gz QNVPHPMNIJIACQ-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN C[C@@H]1C[C@](CC(=O)[O-])(N(C)C)C[N@@H+]1C ZINC000127788264 344651802 /nfs/dbraw/zinc/65/18/02/344651802.db2.gz KAKLTZNQTPGUEP-PSASIEDQSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@H]1C[C@@H]([N@H+](C)C(C)(C)C(=O)[O-])CN1C ZINC000127831350 344660564 /nfs/dbraw/zinc/66/05/64/344660564.db2.gz FLTZGGOJPWXDDC-DTWKUNHWSA-N 0 0 214.309 0.874 10 0 BCAERN CC(=O)Nc1nc(Cl)nc2[nH]cnc21 ZINC000044171255 344661770 /nfs/dbraw/zinc/66/17/70/344661770.db2.gz GKIKRBAMRBNOLX-UHFFFAOYSA-N 0 0 211.612 0.965 10 0 BCAERN COC(=O)Cc1cc(N)c(C#N)cc1N ZINC000396147531 344621051 /nfs/dbraw/zinc/62/10/51/344621051.db2.gz FMJKQMSSSYKQHM-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1cc(C#N)c(F)c(CO)c1 ZINC000396148167 344621535 /nfs/dbraw/zinc/62/15/35/344621535.db2.gz GQHBCLCTQCPICL-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(C#N)c1N ZINC000396155915 344627577 /nfs/dbraw/zinc/62/75/77/344627577.db2.gz REYMHMBYZWXFNE-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1ccc(CO)c(F)c1C#N ZINC000396167004 344636367 /nfs/dbraw/zinc/63/63/67/344636367.db2.gz VIYJKWIBNXNWPS-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN C[C@@H]1C[NH+](CC(N)=S)C[C@@H](C)N1C ZINC000127743247 344639064 /nfs/dbraw/zinc/63/90/64/344639064.db2.gz JJGXROLSWRNFES-HTQZYQBOSA-N 0 0 201.339 0.297 10 0 BCAERN CSC[C@H](C)n1c(=O)[nH][nH]c1=S ZINC000128034196 344720055 /nfs/dbraw/zinc/72/00/55/344720055.db2.gz JVHARRBSGLJINT-BYPYZUCNSA-N 0 0 205.308 0.784 10 0 BCAERN CCNS(=O)(=O)c1cccnc1NC ZINC000050638171 344727986 /nfs/dbraw/zinc/72/79/86/344727986.db2.gz WFRMLVFBYUSBEV-UHFFFAOYSA-N 0 0 215.278 0.422 10 0 BCAERN CNc1ncccc1S(=O)(=O)N(C)C ZINC000050635844 344728111 /nfs/dbraw/zinc/72/81/11/344728111.db2.gz MJKUVQLYJDBJPJ-UHFFFAOYSA-N 0 0 215.278 0.374 10 0 BCAERN C[C@H]1C[C@@H](n2nn[n-]c2=S)CC[N@@H+]1C ZINC000158718725 344731142 /nfs/dbraw/zinc/73/11/42/344731142.db2.gz XRSCNRLHPJIHRH-BQBZGAKWSA-N 0 0 213.310 0.617 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@H]1c1ccsc1 ZINC000402541507 344740374 /nfs/dbraw/zinc/74/03/74/344740374.db2.gz BXRMUAZYMSMKQI-NKWVEPMBSA-N 0 0 203.288 0.893 10 0 BCAERN COC(=O)C1(NC(C)=O)CCC(=O)CC1 ZINC000039039900 344745230 /nfs/dbraw/zinc/74/52/30/344745230.db2.gz PDCIYFZIAMDNJR-UHFFFAOYSA-N 0 0 213.233 0.177 10 0 BCAERN NS(=O)(=O)Nc1cccc(Cl)n1 ZINC000158638141 344704581 /nfs/dbraw/zinc/70/45/81/344704581.db2.gz UMZOGKQYGVQDJJ-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN COCCOCCn1cc(Cl)c(N)n1 ZINC000070027330 537855337 /nfs/dbraw/zinc/85/53/37/537855337.db2.gz HEDHUGXBXBRCGN-UHFFFAOYSA-N 0 0 219.672 0.782 10 0 BCAERN O=C1CC[C@H](CNc2ccnc(F)c2)N1 ZINC000227644649 344711371 /nfs/dbraw/zinc/71/13/71/344711371.db2.gz DOGNPZFYTRJCBM-MRVPVSSYSA-N 0 0 209.224 0.911 10 0 BCAERN CC(=O)[C@H](C)N1C[C@H](CO)OC(C)(C)C1 ZINC000158669729 344712830 /nfs/dbraw/zinc/71/28/30/344712830.db2.gz QKPOKUUXOXITTN-WCBMZHEXSA-N 0 0 215.293 0.436 10 0 BCAERN CN(C)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000082276066 344713381 /nfs/dbraw/zinc/71/33/81/344713381.db2.gz FJGGFCPINZVNKZ-SNVBAGLBSA-N 0 0 227.308 0.075 10 0 BCAERN CS[C@H]1CCC[C@@H](NC(=S)NN)C1 ZINC000235075286 344763773 /nfs/dbraw/zinc/76/37/73/344763773.db2.gz OAOAYPMTZZCHAX-RQJHMYQMSA-N 0 0 219.379 0.998 10 0 BCAERN CCOC(=O)c1ccnc(-c2cn[nH]n2)n1 ZINC000300727869 537855559 /nfs/dbraw/zinc/85/55/59/537855559.db2.gz GXEGIOCRSXJTKV-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN Nc1cn(CC[C@@H]2CCOC2)ccc1=O ZINC000400583947 537859451 /nfs/dbraw/zinc/85/94/51/537859451.db2.gz MNJAZPFYIBHQLZ-SECBINFHSA-N 0 0 208.261 0.857 10 0 BCAERN CCOC(=O)[C@@H](C)NCCn1cc(C)cn1 ZINC000105881969 187292515 /nfs/dbraw/zinc/29/25/15/187292515.db2.gz ONWHWRQRXCOWAT-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN COC(=O)c1cncnc1N[C@H]1CCO[C@H]1C ZINC000304153197 537860130 /nfs/dbraw/zinc/86/01/30/537860130.db2.gz ICCWRIQLBLEDIF-CBAPKCEASA-N 0 0 237.259 0.853 10 0 BCAERN CS(=O)(=O)CCCn1cc(Cl)c(N)n1 ZINC000070217027 537861859 /nfs/dbraw/zinc/86/18/59/537861859.db2.gz VEQOQUHDIGDFAM-UHFFFAOYSA-N 0 0 237.712 0.553 10 0 BCAERN CCc1nc(C)cn1[C@@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000715145026 537865365 /nfs/dbraw/zinc/86/53/65/537865365.db2.gz ZQOZLQPBTUUGPF-CBAPKCEASA-N 0 0 211.265 0.727 10 0 BCAERN Nc1c(Cl)ncn(C[C@H]2CCOC2)c1=O ZINC000166277380 344840176 /nfs/dbraw/zinc/84/01/76/344840176.db2.gz FXECXBLTWRQCAU-ZCFIWIBFSA-N 0 0 229.667 0.515 10 0 BCAERN CN1CCN(c2nc(Cl)nc(Cl)n2)CC1 ZINC000061053026 344833538 /nfs/dbraw/zinc/83/35/38/344833538.db2.gz NHOQVNSWPMWKKH-UHFFFAOYSA-N 0 0 248.117 0.930 10 0 BCAERN C[C@@H](O)C[S@@](=O)c1cc(F)ccc1N ZINC000235223041 344849263 /nfs/dbraw/zinc/84/92/63/344849263.db2.gz ABVQNECFFCXWNQ-RWBAJPLHSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@@H](O)CNc1ncnc(N)c1Br ZINC000235229314 344849641 /nfs/dbraw/zinc/84/96/41/344849641.db2.gz GEYUGYAESVYPMF-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN CCc1nc(C)cn1[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000715145025 537866085 /nfs/dbraw/zinc/86/60/85/537866085.db2.gz ZQOZLQPBTUUGPF-APPZFPTMSA-N 0 0 211.265 0.727 10 0 BCAERN Cc1ccc(NCCS(N)(=O)=O)c(N)c1 ZINC000036744671 178758770 /nfs/dbraw/zinc/75/87/70/178758770.db2.gz VZBCNPPLBRPFLI-UHFFFAOYSA-N 0 0 229.305 0.278 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cc(C(N)=O)c(N)cn1 ZINC000235302188 344879345 /nfs/dbraw/zinc/87/93/45/344879345.db2.gz YKBCBVGEABIMTO-XRGYYRRGSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@@H](O)[C@@H](C)Sc1ncc[nH]c1=O ZINC000235344787 344889063 /nfs/dbraw/zinc/88/90/63/344889063.db2.gz QBSWZAMREJIVFA-PHDIDXHHSA-N 0 0 200.263 0.631 10 0 BCAERN O[C@H]1CCOC[C@@H]1OCC(F)(F)F ZINC000044192033 344899028 /nfs/dbraw/zinc/89/90/28/344899028.db2.gz NXRJFEXBUYLXAO-WDSKDSINSA-N 0 0 200.156 0.715 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCCc2ccccc21 ZINC000070561922 537872302 /nfs/dbraw/zinc/87/23/02/537872302.db2.gz KWMCBGPEVDTBGA-JTQLQIEISA-N 0 0 227.285 0.589 10 0 BCAERN Cc1cn(CC(=O)N(C)C2CC2)nc1N ZINC000069760338 537872365 /nfs/dbraw/zinc/87/23/65/537872365.db2.gz NCIALQRZJQEDLE-UHFFFAOYSA-N 0 0 208.265 0.395 10 0 BCAERN C[C@@H]1SCC[C@]12NC(=S)NC2=O ZINC000235412055 344908253 /nfs/dbraw/zinc/90/82/53/344908253.db2.gz WWEJYJZSGCIVAV-FFWSUHOLSA-N 0 0 202.304 0.666 10 0 BCAERN NS(=O)(=O)Nc1cccc(Cl)c1 ZINC000039121697 344928997 /nfs/dbraw/zinc/92/89/97/344928997.db2.gz UYWFQLKQXIGHPB-UHFFFAOYSA-N 0 0 206.654 0.955 10 0 BCAERN CCS(=O)(=O)N1CCc2c1cccc2N ZINC000070614460 537873704 /nfs/dbraw/zinc/87/37/04/537873704.db2.gz VWIBBURFYRDNGX-UHFFFAOYSA-N 0 0 226.301 0.981 10 0 BCAERN C[C@H](O)C(=O)c1c(Br)nnn1C ZINC000235543664 344937009 /nfs/dbraw/zinc/93/70/09/344937009.db2.gz ZLCDUFJPJMLXSC-VKHMYHEASA-N 0 0 234.053 0.141 10 0 BCAERN C[C@H](O)C(=O)[C@H]1CCO[C@@]2(CCOC2)C1 ZINC000235543620 344937140 /nfs/dbraw/zinc/93/71/40/344937140.db2.gz XSQIXTLKJWVWIH-QXEWZRGKSA-N 0 0 214.261 0.522 10 0 BCAERN CC(=O)C(=O)N[C@@H](C)C(=O)OCC(C)C ZINC000224718959 187296002 /nfs/dbraw/zinc/29/60/02/187296002.db2.gz ARQXPWUPKALLSR-ZETCQYMHSA-N 0 0 215.249 0.279 10 0 BCAERN CCOC(=O)[C@H](N)Cn1ncc(Cl)c1C ZINC000070704512 537880345 /nfs/dbraw/zinc/88/03/45/537880345.db2.gz RFBXXXHFBAANGH-MRVPVSSYSA-N 0 0 231.683 0.735 10 0 BCAERN COC(OC)C(=O)CC(=O)C(C)(C)OC ZINC000301020581 537877342 /nfs/dbraw/zinc/87/73/42/537877342.db2.gz PVWAWUSQOATITR-UHFFFAOYSA-N 0 0 218.249 0.559 10 0 BCAERN CN[C@@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686747 537877480 /nfs/dbraw/zinc/87/74/80/537877480.db2.gz CSQBWXJBMOEGRM-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CC[NH2+][C@](C)(Cn1nccc1C)C(=O)[O-] ZINC000070686913 537877730 /nfs/dbraw/zinc/87/77/30/537877730.db2.gz KDMVYRLKCBHFEE-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN Cc1ccn(C[C@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000070686399 537878299 /nfs/dbraw/zinc/87/82/99/537878299.db2.gz VZTJYPIYBWXFBL-VIFPVBQESA-N 0 0 211.265 0.643 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1ncc(Cl)c1C ZINC000070704389 537881195 /nfs/dbraw/zinc/88/11/95/537881195.db2.gz RFGKLBYMKYTHRT-VIFPVBQESA-N 0 0 231.683 0.735 10 0 BCAERN COc1c(Cl)cccc1S(N)(=O)=O ZINC000224737116 344980557 /nfs/dbraw/zinc/98/05/57/344980557.db2.gz VGRSKGRUTDYLMQ-UHFFFAOYSA-N 0 0 221.665 0.996 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1Nc1ccncc1F ZINC000641557170 362499308 /nfs/dbraw/zinc/49/93/08/362499308.db2.gz ZKQPCTLWDQCXNB-APPZFPTMSA-N 0 0 223.251 0.722 10 0 BCAERN Cc1cc(Cn2cnc(N)n2)c(C)nn1 ZINC000720571491 537884092 /nfs/dbraw/zinc/88/40/92/537884092.db2.gz WSVWVNIDGCIRMH-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CCn2cccn2)O1 ZINC000154024462 345008931 /nfs/dbraw/zinc/00/89/31/345008931.db2.gz YLNFYCIXOKSZMW-WDEREUQCSA-N 0 0 237.303 0.909 10 0 BCAERN Cn1c(=O)[nH]nc1Sc1ccc(Cl)nn1 ZINC000061592963 345009503 /nfs/dbraw/zinc/00/95/03/345009503.db2.gz IDMUXCVKXQENEK-UHFFFAOYSA-N 0 0 243.679 0.703 10 0 BCAERN CC(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000044456438 345080578 /nfs/dbraw/zinc/08/05/78/345080578.db2.gz MXKBBFTWEQPNLG-QMMMGPOBSA-N 0 0 219.306 0.193 10 0 BCAERN C[C@@]1(Cc2ccsc2)NC(=O)NC1=O ZINC000238491724 345059872 /nfs/dbraw/zinc/05/98/72/345059872.db2.gz ADJDRQWPIAGLBK-VIFPVBQESA-N 0 0 210.258 0.889 10 0 BCAERN Cc1ccc(S(=O)(=O)NC2COC2)cc1 ZINC000039941572 178824053 /nfs/dbraw/zinc/82/40/53/178824053.db2.gz LODXWRNWVUJYSW-UHFFFAOYSA-N 0 0 227.285 0.672 10 0 BCAERN CC[NH2+][C@@H](Cn1cc(CC)cn1)C(=O)[O-] ZINC000402019733 537888349 /nfs/dbraw/zinc/88/83/49/537888349.db2.gz OLQQWUQTCAJUJS-VIFPVBQESA-N 0 0 211.265 0.508 10 0 BCAERN Nc1nc(Cl)nc2[nH]c(=S)[nH]c21 ZINC000238653030 345102012 /nfs/dbraw/zinc/10/20/12/345102012.db2.gz OROSBXGZJLRNIY-UHFFFAOYSA-N 0 0 201.642 0.877 10 0 BCAERN C[C@@H](C1N=NC(=S)N1C)S(C)(=O)=O ZINC000167783940 347086243 /nfs/dbraw/zinc/08/62/43/347086243.db2.gz MSKHPAUKXLEEIH-BYPYZUCNSA-N 0 0 221.307 0.209 10 0 BCAERN Nc1cc(C(=O)NCC(F)F)ccn1 ZINC000148052635 345219264 /nfs/dbraw/zinc/21/92/64/345219264.db2.gz PJCTUSTZLSWGPS-UHFFFAOYSA-N 0 0 201.176 0.659 10 0 BCAERN CC(C)N(C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261968813 534991489 /nfs/dbraw/zinc/99/14/89/534991489.db2.gz QINMPZPKBFRLKB-BDAKNGLRSA-N 0 0 200.282 0.230 10 0 BCAERN CCC1CCN(C(=O)c2nc(N)n[nH]2)CC1 ZINC000055168207 168526039 /nfs/dbraw/zinc/52/60/39/168526039.db2.gz UNESFAVCWJEXQI-UHFFFAOYSA-N 0 0 223.280 0.649 10 0 BCAERN Cc1nc2c(s1)CS(=O)(=O)CC2 ZINC000221439648 345305753 /nfs/dbraw/zinc/30/57/53/345305753.db2.gz IBJOFPVVTZZFMJ-UHFFFAOYSA-N 0 0 203.288 0.922 10 0 BCAERN NS(=O)(=O)c1cccc2cnsc21 ZINC000148198161 345312458 /nfs/dbraw/zinc/31/24/58/345312458.db2.gz VXNDJNPCNLMRKJ-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN CCC(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675054488 537895390 /nfs/dbraw/zinc/89/53/90/537895390.db2.gz HNNGUGYWLFHHPK-RKDXNWHRSA-N 0 0 213.277 0.443 10 0 BCAERN COC(=O)c1nc(Cl)c(C(C)=O)nc1N ZINC000215578023 345381636 /nfs/dbraw/zinc/38/16/36/345381636.db2.gz FRQCSWYWKMDKDY-UHFFFAOYSA-N 0 0 229.623 0.701 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@]1(C)CCC[NH2+]1 ZINC000134506145 345414162 /nfs/dbraw/zinc/41/41/62/345414162.db2.gz HEZINFVAFXKKCO-JTQLQIEISA-N 0 0 200.282 0.975 10 0 BCAERN Cn1nnnc1Sc1ccnc(Cl)n1 ZINC000054917700 345433701 /nfs/dbraw/zinc/43/37/01/345433701.db2.gz OWJRXIXCWTUPDL-UHFFFAOYSA-N 0 0 228.668 0.805 10 0 BCAERN COC1CC(C(=O)NC[C@H](O)C(C)(C)C)C1 ZINC000626119748 345503503 /nfs/dbraw/zinc/50/35/03/345503503.db2.gz IJKOAJGZNOKZGE-RTBKNWGFSA-N 0 0 229.320 0.935 10 0 BCAERN Nc1ncccc1C(=O)NCC(F)F ZINC000136640518 345534468 /nfs/dbraw/zinc/53/44/68/345534468.db2.gz PFPLSTVBSSEBSA-UHFFFAOYSA-N 0 0 201.176 0.659 10 0 BCAERN NC(=O)N1CCc2ccccc2[C@@H]1c1nc[nH]n1 ZINC000616691649 345537015 /nfs/dbraw/zinc/53/70/15/345537015.db2.gz HEXYUEAQWCHSDL-SNVBAGLBSA-N 0 0 243.270 0.831 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1ccsc1 ZINC000402668610 345542857 /nfs/dbraw/zinc/54/28/57/345542857.db2.gz BXRMUAZYMSMKQI-RNFRBKRXSA-N 0 0 203.288 0.893 10 0 BCAERN CC[C@@H]1CC[C@H]([NH3+])[C@H](S(C)(=O)=O)C1 ZINC000054929993 345563057 /nfs/dbraw/zinc/56/30/57/345563057.db2.gz PDCNSNJGVHXDDD-HRDYMLBCSA-N 0 0 205.323 0.937 10 0 BCAERN CS(=O)(=O)[C@@H]1Cc2ccccc2[C@@H]1O ZINC000054930703 345563620 /nfs/dbraw/zinc/56/36/20/345563620.db2.gz IVEQQQJRMMTXCS-ZJUUUORDSA-N 0 0 212.270 0.689 10 0 BCAERN CS(=O)(=O)C1CC2(C1)NCCc1occc12 ZINC000716131677 537898340 /nfs/dbraw/zinc/89/83/40/537898340.db2.gz WSHLCEBBOYBSFW-UHFFFAOYSA-N 0 0 241.312 0.828 10 0 BCAERN Nc1ccc(=O)n(CC23CC(C2)CO3)c1 ZINC000716142539 537899265 /nfs/dbraw/zinc/89/92/65/537899265.db2.gz QSJLVAHHCURMML-UHFFFAOYSA-N 0 0 206.245 0.610 10 0 BCAERN C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O)[C@H]23 ZINC000014717250 187307786 /nfs/dbraw/zinc/30/77/86/187307786.db2.gz OJIUACOQFBQCDF-IKXJTIOISA-N 0 0 207.229 0.827 10 0 in-vitro BCAERN Cc1cc(N)nn1CC(=O)NCC(C)C ZINC000072338174 537902958 /nfs/dbraw/zinc/90/29/58/537902958.db2.gz FJYNRPVLMRVMOO-UHFFFAOYSA-N 0 0 210.281 0.546 10 0 BCAERN C[C@H](c1nccs1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253605389 345692330 /nfs/dbraw/zinc/69/23/30/345692330.db2.gz VJOJGQJLRCUZCS-HTQZYQBOSA-N 0 0 241.316 0.563 10 0 BCAERN Cc1cc2[nH]c(=O)c3c(n2n1)CO[C@@H]3C ZINC000405840464 537907030 /nfs/dbraw/zinc/90/70/30/537907030.db2.gz ILKOZTLOARFTTK-ZCFIWIBFSA-N 0 0 205.217 0.922 10 0 BCAERN [NH3+][C@H](CCS(=O)(=O)[O-])Cc1ccccc1 ZINC000113642779 345754557 /nfs/dbraw/zinc/75/45/57/345754557.db2.gz YJGHZVFJVYSKBQ-SNVBAGLBSA-N 0 0 229.301 0.834 10 0 BCAERN C[C@H](O)CCc1nc2c(ncn2C)c(N)n1 ZINC000113699207 345754616 /nfs/dbraw/zinc/75/46/16/345754616.db2.gz XEXWEJHSNUTZSB-LURJTMIESA-N 0 0 221.264 0.259 10 0 BCAERN CCOc1nc(N)nc2ncn(CC)c21 ZINC000205845504 345757502 /nfs/dbraw/zinc/75/75/02/345757502.db2.gz CDGNEADWLRZHOH-UHFFFAOYSA-N 0 0 207.237 0.827 10 0 BCAERN NC(=O)c1nc(-c2ccncc2)sc1N ZINC000168225393 345810451 /nfs/dbraw/zinc/81/04/51/345810451.db2.gz BTMLLGATTPMHQC-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN CC[C@]1(c2ccccc2)C[C@H](N)C(=O)NC1=O ZINC000033826023 345816118 /nfs/dbraw/zinc/81/61/18/345816118.db2.gz RQJOABCLXUBEQN-GXFFZTMASA-N 0 0 232.283 0.708 10 0 BCAERN CCO[C@@H]1CCC[C@@H](NC(C)=O)[C@H]1O ZINC000256164165 345766081 /nfs/dbraw/zinc/76/60/81/345766081.db2.gz FMEDLLUIWSQVGW-OPRDCNLKSA-N 0 0 201.266 0.441 10 0 BCAERN COc1ccc([C@](C)(O)C(N)=O)cc1F ZINC000050976709 345767979 /nfs/dbraw/zinc/76/79/79/345767979.db2.gz NKSIYMGYQCQQRI-JTQLQIEISA-N 0 0 213.208 0.527 10 0 BCAERN NC(=O)[C@]1(O)CCSc2ccccc21 ZINC000050976645 345768221 /nfs/dbraw/zinc/76/82/21/345768221.db2.gz FMAPLWHMZJRDHT-JTQLQIEISA-N 0 0 209.270 0.855 10 0 BCAERN NC(=O)[C@@H]1CCc2cc(C=O)ccc2O1 ZINC000142743733 345863849 /nfs/dbraw/zinc/86/38/49/345863849.db2.gz UQVBXZJZRBJCHQ-JTQLQIEISA-N 0 0 205.213 0.678 10 0 BCAERN CCOC(=O)O[C@H](C)OC(=O)/C=C/C(=O)OC ZINC000142744037 345864042 /nfs/dbraw/zinc/86/40/42/345864042.db2.gz CSQRYYAMVSSRFV-WEWAHIQMSA-N 0 0 246.215 0.778 10 0 BCAERN O=C1OCc2cc([C@H](F)[C@@H](O)CO)ccc21 ZINC000218415883 345851097 /nfs/dbraw/zinc/85/10/97/345851097.db2.gz LKUWIHSVJHVRDJ-UWVGGRQHSA-N 0 0 226.203 0.721 10 0 BCAERN O=C1OCc2cc([C@H](F)[C@H](O)CO)ccc21 ZINC000218415713 345851316 /nfs/dbraw/zinc/85/13/16/345851316.db2.gz LKUWIHSVJHVRDJ-ZJUUUORDSA-N 0 0 226.203 0.721 10 0 BCAERN CC(CO)(CO)n1ccc2c1ncnc2Cl ZINC000219090622 345857048 /nfs/dbraw/zinc/85/70/48/345857048.db2.gz KKRWLCMXNFOBPT-UHFFFAOYSA-N 0 0 241.678 0.785 10 0 BCAERN CCOC(=O)[C@@](C)(O)c1cnn(C)c1C ZINC000143033655 345864494 /nfs/dbraw/zinc/86/44/94/345864494.db2.gz XUNWCFXTMWNXID-JTQLQIEISA-N 0 0 212.249 0.499 10 0 BCAERN Ic1nnc2[n-][nH+]ccc1-2 ZINC000220560687 345858288 /nfs/dbraw/zinc/85/82/88/345858288.db2.gz SLAYEYQOCHVTDE-UHFFFAOYSA-N 0 0 246.011 0.958 10 0 BCAERN CCOP(=O)(OCC)[C@H](N)C(=O)OC ZINC000141139228 345859245 /nfs/dbraw/zinc/85/92/45/345859245.db2.gz XMDHWNIHAWQDDG-LURJTMIESA-N 0 0 225.181 0.710 10 0 BCAERN Cc1ccc(S(=O)(=O)N2C[C@H]2C=O)cc1 ZINC000219973528 345860648 /nfs/dbraw/zinc/86/06/48/345860648.db2.gz GOZFZMBEWNRUCS-FTNKSUMCSA-N 0 0 225.269 0.567 10 0 BCAERN COC(=O)C(=O)[C@]1(O)CCCC[C@H]1C ZINC000142462268 345862899 /nfs/dbraw/zinc/86/28/99/345862899.db2.gz UBBPCKSQULAWDU-XCBNKYQSSA-N 0 0 200.234 0.670 10 0 BCAERN CC1(C)OC[C@H]([C@H]2OC(C)(C)OC2=O)O1 ZINC000136887629 345825390 /nfs/dbraw/zinc/82/53/90/345825390.db2.gz WEBZCRJDDLYCKH-RNFRBKRXSA-N 0 0 216.233 0.816 10 0 BCAERN CS(=O)(=O)c1nc2ccnn2c(Cl)n1 ZINC000142410732 345863045 /nfs/dbraw/zinc/86/30/45/345863045.db2.gz HDIARCGWSYCWOE-UHFFFAOYSA-N 0 0 232.652 0.181 10 0 BCAERN CCOP(=O)(OCC)[C@H](O)[C@H](C)O ZINC000034514427 345830152 /nfs/dbraw/zinc/83/01/52/345830152.db2.gz FTHSULZJFVVJLS-BQBZGAKWSA-N 0 0 212.182 0.952 10 0 BCAERN CC1CC(C(=O)N2C[C@H](C)O[C@H](CO)C2)C1 ZINC000527304971 323096987 /nfs/dbraw/zinc/09/69/87/323096987.db2.gz SDXXMEDCNAIHKB-YIYTYNFBSA-N 0 0 227.304 0.641 10 0 BCAERN CN1CCN(c2ccc(C=O)o2)CC1=O ZINC000082774916 537917084 /nfs/dbraw/zinc/91/70/84/537917084.db2.gz CMFHOPOTMFERLV-UHFFFAOYSA-N 0 0 208.217 0.371 10 0 BCAERN CC(C)Cn1ccnc(N[C@H](C)CO)c1=O ZINC000061762905 187360570 /nfs/dbraw/zinc/36/05/70/187360570.db2.gz NWLRHXUNMVPSCC-SECBINFHSA-N 0 0 225.292 0.692 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12C[C@@H](C)O[C@@H]2C ZINC000307507503 537922743 /nfs/dbraw/zinc/92/27/43/537922743.db2.gz ZNHZNGYMWZTECA-ODXREFDESA-N 0 0 200.234 0.884 10 0 BCAERN Cn1ccnc(N2CCC[C@@H]2CCCO)c1=O ZINC000061752498 345919596 /nfs/dbraw/zinc/91/95/96/345919596.db2.gz ZHKBILPPXBFSLP-SNVBAGLBSA-N 0 0 237.303 0.522 10 0 BCAERN O=C(Cc1cccc(O)c1)N1CC=CCN1 ZINC000628222634 345955991 /nfs/dbraw/zinc/95/59/91/345955991.db2.gz ZESROOZAOQRJKV-UHFFFAOYSA-N 0 0 218.256 0.838 10 0 BCAERN C[C@H](C(N)=S)N1C(=O)CC(C)CC1=O ZINC000061828825 345957516 /nfs/dbraw/zinc/95/75/16/345957516.db2.gz XKDVVFHYMUFXPG-ZCFIWIBFSA-N 0 0 214.290 0.446 10 0 BCAERN C[C@@H]1[C@H](C)OCCN1CC(F)(F)CN ZINC000307511763 537923884 /nfs/dbraw/zinc/92/38/84/537923884.db2.gz PHCVFVWGGSYZAP-SFYZADRCSA-N 0 0 208.252 0.690 10 0 BCAERN COc1cc(N)c([N+](=O)[O-])cc1C(N)=O ZINC000145936209 345946507 /nfs/dbraw/zinc/94/65/07/345946507.db2.gz WQWOIVVJQLQJPE-UHFFFAOYSA-N 0 0 211.177 0.285 10 0 BCAERN CCn1nc(C)cc1C(=O)N1CC=CCN1 ZINC000628224514 345966218 /nfs/dbraw/zinc/96/62/18/345966218.db2.gz QNIUNOBRDNYEAK-UHFFFAOYSA-N 0 0 220.276 0.728 10 0 BCAERN Cn1ncc(Cl)c1C(=O)N1CC=CCN1 ZINC000628219193 345950099 /nfs/dbraw/zinc/95/00/99/345950099.db2.gz FFDQRRZVKVDLOM-UHFFFAOYSA-N 0 0 226.667 0.590 10 0 BCAERN Cc1nn(C[C@@H]2CC(=O)N(C)C2)cc1N ZINC000722735292 537928113 /nfs/dbraw/zinc/92/81/13/537928113.db2.gz QMBBUELVCKIZJF-MRVPVSSYSA-N 0 0 208.265 0.252 10 0 BCAERN CCOC(=O)CNCCC(=O)OC(C)(C)C ZINC000190885844 345989789 /nfs/dbraw/zinc/98/97/89/345989789.db2.gz MGONIJZZOSXFHN-UHFFFAOYSA-N 0 0 231.292 0.871 10 0 BCAERN CC(C)N(C)C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000335158846 187362936 /nfs/dbraw/zinc/36/29/36/187362936.db2.gz QWLBWYMLJUQAHS-LLVKDONJSA-N 0 0 243.307 0.809 10 0 BCAERN O=C([O-])[C@@H]1CC[C@]2(CC[N@@H+](CCO)C2)C1 ZINC000095078890 346014979 /nfs/dbraw/zinc/01/49/79/346014979.db2.gz PVXFVGNZJZGZRR-KOLCDFICSA-N 0 0 213.277 0.556 10 0 BCAERN CC(C)[N@H+](CCC(=O)NC1CC1)CC(=O)[O-] ZINC000054050277 187315479 /nfs/dbraw/zinc/31/54/79/187315479.db2.gz PVLPZMXVAWHOGZ-UHFFFAOYSA-N 0 0 228.292 0.450 10 0 BCAERN COc1ccc([C@@H]([NH3+])c2nnn[n-]2)cc1 ZINC000019729453 187314418 /nfs/dbraw/zinc/31/44/18/187314418.db2.gz ULMWLFYPRSOCKA-MRVPVSSYSA-N 0 0 205.221 0.256 10 0 BCAERN Cc1cn(C)nc1Cn1ncc(N)c1C ZINC000723971389 537942586 /nfs/dbraw/zinc/94/25/86/537942586.db2.gz OVGPUCQKDSVUHL-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CC(C)N(C)S(=O)(=O)N[C@@H](C)[C@@H](C)CO ZINC000159195905 535024454 /nfs/dbraw/zinc/02/44/54/535024454.db2.gz GIYYNIBPBCZSOW-IUCAKERBSA-N 0 0 238.353 0.178 10 0 BCAERN CCOC(=O)c1nc2ncccc2[nH]c1=O ZINC000096321402 346112866 /nfs/dbraw/zinc/11/28/66/346112866.db2.gz YZPQGLJAZJDSBA-UHFFFAOYSA-N 0 0 219.200 0.907 10 0 BCAERN CN(C)Nc1ncnc(Cl)c1C=O ZINC000149613781 346132330 /nfs/dbraw/zinc/13/23/30/346132330.db2.gz BEGBPFCMTHNXTB-UHFFFAOYSA-N 0 0 200.629 0.831 10 0 BCAERN O=S1(=O)CC[C@H](c2noc(Cl)n2)C1 ZINC000150247335 346169119 /nfs/dbraw/zinc/16/91/19/346169119.db2.gz BDUHAQOYLZXCSW-BYPYZUCNSA-N 0 0 222.653 0.625 10 0 BCAERN O=S1(=O)CC[C@@H](c2noc(Cl)n2)C1 ZINC000150247137 346169546 /nfs/dbraw/zinc/16/95/46/346169546.db2.gz BDUHAQOYLZXCSW-SCSAIBSYSA-N 0 0 222.653 0.625 10 0 BCAERN O=C(c1cccc2c1OCCO2)N1CC=CCN1 ZINC000628225313 346172448 /nfs/dbraw/zinc/17/24/48/346172448.db2.gz UXIFRJIWGZJXNQ-UHFFFAOYSA-N 0 0 246.266 0.974 10 0 BCAERN CCC(=O)N[C@@H]1CCC[C@H]1C(N)=S ZINC000061885211 346172987 /nfs/dbraw/zinc/17/29/87/346172987.db2.gz IOKINZMVRXOMNC-RNFRBKRXSA-N 0 0 200.307 0.967 10 0 BCAERN CNS(=O)(=O)Cc1cnn(C(C)(C)C)c1 ZINC000669375421 537954589 /nfs/dbraw/zinc/95/45/89/537954589.db2.gz JXBQGKPJHLHWFP-UHFFFAOYSA-N 0 0 231.321 0.687 10 0 BCAERN O=C([C@@H]1Cc2ccccc2O1)N1CC=CCN1 ZINC000628226357 346173018 /nfs/dbraw/zinc/17/30/18/346173018.db2.gz KJZXTTUMXASMLR-LBPRGKRZSA-N 0 0 230.267 0.893 10 0 BCAERN CC(C)(C)[C@@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000669375427 537954649 /nfs/dbraw/zinc/95/46/49/537954649.db2.gz KBOJXXPLHUAURL-YUMQZZPRSA-N 0 0 221.322 0.869 10 0 BCAERN COc1ccc(C(=O)N2CC=CCN2)c(O)c1 ZINC000628225481 346176566 /nfs/dbraw/zinc/17/65/66/346176566.db2.gz BBWKNABHAGADFN-UHFFFAOYSA-N 0 0 234.255 0.917 10 0 BCAERN CN(C)c1ccc(C(=O)N2CC=CCN2)cn1 ZINC000628225607 346177041 /nfs/dbraw/zinc/17/70/41/346177041.db2.gz GVSKTKCRTFPLMD-UHFFFAOYSA-N 0 0 232.287 0.664 10 0 BCAERN O=C(CCOCC(F)(F)F)N1CC=CCN1 ZINC000628225616 346177074 /nfs/dbraw/zinc/17/70/74/346177074.db2.gz HGBVQUWWLQTNEL-UHFFFAOYSA-N 0 0 238.209 0.858 10 0 BCAERN Clc1cncc(NN2CCOCC2)n1 ZINC000149694447 346146829 /nfs/dbraw/zinc/14/68/29/346146829.db2.gz KXWIRNRLXLYJSM-UHFFFAOYSA-N 0 0 214.656 0.789 10 0 BCAERN CNS(=O)(=O)Cc1cccc2c1OCCO2 ZINC000669374829 537951690 /nfs/dbraw/zinc/95/16/90/537951690.db2.gz BNBCWKHBOKVFNA-UHFFFAOYSA-N 0 0 243.284 0.507 10 0 BCAERN NS(=O)(=O)[C@@H]1COCc2ccccc21 ZINC000147695435 537952801 /nfs/dbraw/zinc/95/28/01/537952801.db2.gz GUWWXVWWKRSBEZ-SECBINFHSA-N 0 0 213.258 0.546 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cn(C)nc1C ZINC000669375199 537953011 /nfs/dbraw/zinc/95/30/11/537953011.db2.gz GDADQQKTPZCUDT-SSDOTTSWSA-N 0 0 217.294 0.339 10 0 BCAERN COc1cc(CN2CCC(=O)C2)ccn1 ZINC000062073368 346198784 /nfs/dbraw/zinc/19/87/84/346198784.db2.gz PILIHLHRLWGGGM-UHFFFAOYSA-N 0 0 206.245 0.865 10 0 BCAERN CN1CCN(Cc2ccc(O)c(C=O)c2)CC1 ZINC000034117593 346199944 /nfs/dbraw/zinc/19/99/44/346199944.db2.gz VWQBVWNGYHFDJD-UHFFFAOYSA-N 0 0 234.299 0.952 10 0 BCAERN O=C1CCN(c2nsnc2Cl)CCN1 ZINC000062101225 346200958 /nfs/dbraw/zinc/20/09/58/346200958.db2.gz JYOPTMOFOOELAI-UHFFFAOYSA-N 0 0 232.696 0.518 10 0 BCAERN O=Cc1cnc(N2CCNC(=O)CC2)s1 ZINC000062101892 346201172 /nfs/dbraw/zinc/20/11/72/346201172.db2.gz JYAPIJGPOBAMAD-UHFFFAOYSA-N 0 0 225.273 0.282 10 0 BCAERN CC[C@@]1(C)C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375509 537956524 /nfs/dbraw/zinc/95/65/24/537956524.db2.gz MDSHLJHAVKVEBY-IUCAKERBSA-N 0 0 221.322 0.883 10 0 BCAERN C[C@H](NN)c1c(Br)cnn1C ZINC000167155942 346205509 /nfs/dbraw/zinc/20/55/09/346205509.db2.gz PEMACUFXLRLZGZ-BYPYZUCNSA-N 0 0 219.086 0.707 10 0 BCAERN CNS(=O)(=O)Cc1ccc2c(c1)OCCO2 ZINC000669375546 537956345 /nfs/dbraw/zinc/95/63/45/537956345.db2.gz MYYIRLILAOFUGL-UHFFFAOYSA-N 0 0 243.284 0.507 10 0 BCAERN Cc1csc([C@H](C)S(N)(=O)=O)n1 ZINC000669375502 537956458 /nfs/dbraw/zinc/95/64/58/537956458.db2.gz MBPPCIJOXBEHKF-YFKPBYRVSA-N 0 0 206.292 0.801 10 0 BCAERN [NH3+]CCN1C[C@H](C(=O)[O-])Cc2ccccc21 ZINC000236214370 346211435 /nfs/dbraw/zinc/21/14/35/346211435.db2.gz RIITWSXIXLLSOZ-SNVBAGLBSA-N 0 0 220.272 0.709 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000136307391 346190939 /nfs/dbraw/zinc/19/09/39/346190939.db2.gz POOSWIXZTSXJPY-IONNQARKSA-N 0 0 210.277 0.285 10 0 BCAERN CNS(=O)(=O)[C@H]1CCOC(C)(C)C1 ZINC000669375513 537955377 /nfs/dbraw/zinc/95/53/77/537955377.db2.gz MHPIATJKDHYOIR-ZETCQYMHSA-N 0 0 207.295 0.493 10 0 BCAERN Cn1cc(CC(=O)[C@H]2CCSC2)nn1 ZINC000236109677 346195884 /nfs/dbraw/zinc/19/58/84/346195884.db2.gz UGSLHZVODHTZHU-ZETCQYMHSA-N 0 0 211.290 0.680 10 0 BCAERN Cc1cccc(C(=O)N(C)CC(N)=O)c1N ZINC000037268261 179004398 /nfs/dbraw/zinc/00/43/98/179004398.db2.gz CRGANMZZRQZHNQ-UHFFFAOYSA-N 0 0 221.260 0.135 10 0 BCAERN CC[C@@H]([C@@H]1CCOC1)S(=O)(=O)NC ZINC000669375875 537957860 /nfs/dbraw/zinc/95/78/60/537957860.db2.gz XNQUUYGMTHOPOR-SFYZADRCSA-N 0 0 207.295 0.351 10 0 BCAERN O=C(CN1CCCS(=O)(=O)CC1)C1CC1 ZINC000236386000 346233612 /nfs/dbraw/zinc/23/36/12/346233612.db2.gz HTALSCHMSRJHJB-UHFFFAOYSA-N 0 0 231.317 0.086 10 0 BCAERN NC(=O)c1c(N)nsc1NCC1CC1 ZINC000236255280 346216740 /nfs/dbraw/zinc/21/67/40/346216740.db2.gz MXOPABLDFUBNAL-UHFFFAOYSA-N 0 0 212.278 0.646 10 0 BCAERN NCc1nnc(N2CCSCC2)o1 ZINC000236277196 346217749 /nfs/dbraw/zinc/21/77/49/346217749.db2.gz IWPBLBILRMNUDT-UHFFFAOYSA-N 0 0 200.267 0.082 10 0 BCAERN NC(=O)C[C@@H](N)c1occc1Br ZINC000236308757 346224019 /nfs/dbraw/zinc/22/40/19/346224019.db2.gz DJVAWEVBWHCNPK-RXMQYKEDSA-N 0 0 233.065 0.917 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@@H]2CO)c1 ZINC000085469495 179009731 /nfs/dbraw/zinc/00/97/31/179009731.db2.gz CNHOGKOLYLXODE-LBPRGKRZSA-N 0 0 235.283 0.828 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1Cl ZINC000236327736 346226162 /nfs/dbraw/zinc/22/61/62/346226162.db2.gz KFCDPXUVHGJPOH-SFYZADRCSA-N 0 0 233.626 0.924 10 0 BCAERN O=C1c2ccccc2C(=O)N1C[C@H]1COCC[NH2+]1 ZINC000236415984 346237850 /nfs/dbraw/zinc/23/78/50/346237850.db2.gz PSXCGUCQOPPAOA-VIFPVBQESA-N 0 0 246.266 0.271 10 0 BCAERN CNS(=O)(=O)[C@@H]1C[C@H](OC)C12CCC2 ZINC000669376216 537961717 /nfs/dbraw/zinc/96/17/17/537961717.db2.gz JVWDJNGBDFKMRW-JGVFFNPUSA-N 0 0 219.306 0.493 10 0 BCAERN NS(=O)(=O)N1CC[C@H]([NH3+])c2ccccc21 ZINC000167379855 346241978 /nfs/dbraw/zinc/24/19/78/346241978.db2.gz KAWHOFJKDDXSQW-QMMMGPOBSA-N 0 0 227.289 0.100 10 0 BCAERN Nc1ccc(NS(N)(=O)=O)cc1F ZINC000167409480 346244042 /nfs/dbraw/zinc/24/40/42/346244042.db2.gz WGWXWOFLCFFVAQ-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN O=C(N1CC(O)C1)C(F)(F)C(F)(F)F ZINC000236489764 346244693 /nfs/dbraw/zinc/24/46/93/346244693.db2.gz DYEGLKHGOHKQPL-UHFFFAOYSA-N 0 0 219.109 0.387 10 0 BCAERN CNS(=O)(=O)[C@@H]1COCc2ccccc21 ZINC000669376435 537961922 /nfs/dbraw/zinc/96/19/22/537961922.db2.gz SITXCMLIWIGHQL-SNVBAGLBSA-N 0 0 227.285 0.807 10 0 BCAERN O=C1CCOC[C@@H]1C[C@H](O)C(F)(F)F ZINC000236522997 346245919 /nfs/dbraw/zinc/24/59/19/346245919.db2.gz PHVGQNFMPQDHOO-FSPLSTOPSA-N 0 0 212.167 0.905 10 0 BCAERN O=S1(=O)CC[C@H](c2nc(Cl)n[nH]2)C1 ZINC000167422671 346246774 /nfs/dbraw/zinc/24/67/74/346246774.db2.gz KIRWBRNEWVDYRR-BYPYZUCNSA-N 0 0 221.669 0.360 10 0 BCAERN O=C1CCOC[C@H]1C[C@@H](O)C(F)(F)F ZINC000236548884 346248702 /nfs/dbraw/zinc/24/87/02/346248702.db2.gz PHVGQNFMPQDHOO-IYSWYEEDSA-N 0 0 212.167 0.905 10 0 BCAERN O=S1(=O)CCCCN1C[C@@H](O)C(F)F ZINC000236554929 346250327 /nfs/dbraw/zinc/25/03/27/346250327.db2.gz GOPHRZRQDCWKJE-ZCFIWIBFSA-N 0 0 229.248 0.038 10 0 BCAERN CNS(=O)(=O)Cc1ccc2c(c1)OCO2 ZINC000669376165 537960779 /nfs/dbraw/zinc/96/07/79/537960779.db2.gz IBIVXICZNDBZPM-UHFFFAOYSA-N 0 0 229.257 0.465 10 0 BCAERN NS(=O)(=O)Nc1cccc(Cl)c1O ZINC000167502167 346256455 /nfs/dbraw/zinc/25/64/55/346256455.db2.gz BXWTUOJFWRSOAW-UHFFFAOYSA-N 0 0 222.653 0.661 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCC(=O)NC2)c1N ZINC000104338449 179023638 /nfs/dbraw/zinc/02/36/38/179023638.db2.gz OLBNVVHESHMMAY-VIFPVBQESA-N 0 0 247.298 0.586 10 0 BCAERN CC(C)[C@H](NC(=O)C1CC1)C(N)=S ZINC000057490731 187318856 /nfs/dbraw/zinc/31/88/56/187318856.db2.gz AVHUMOOHWUDRLK-ZETCQYMHSA-N 0 0 200.307 0.823 10 0 BCAERN CC(C)C[C@@H](C)NC(=O)c1nc(N)n[nH]1 ZINC000055164750 187319224 /nfs/dbraw/zinc/31/92/24/187319224.db2.gz TVVNQDOGIJULKM-ZCFIWIBFSA-N 0 0 211.269 0.551 10 0 BCAERN CC(=O)NCc1nc2ccccc2c(=O)o1 ZINC000027547517 187319493 /nfs/dbraw/zinc/31/94/93/187319493.db2.gz SCJQFUDMXNBKGH-UHFFFAOYSA-N 0 0 218.212 0.824 10 0 BCAERN CO[C@@]1(C)CCN(CC(F)(F)CN)C1 ZINC000308580666 537965579 /nfs/dbraw/zinc/96/55/79/537965579.db2.gz PACMTWLOXDPWRE-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN CCN(CC(F)(F)CN)[C@H](C)COC ZINC000308588406 537965937 /nfs/dbraw/zinc/96/59/37/537965937.db2.gz UBLLSJWYPXOPPB-MRVPVSSYSA-N 0 0 210.268 0.937 10 0 BCAERN O=C(Nc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110341017 323116516 /nfs/dbraw/zinc/11/65/16/323116516.db2.gz LBIKSJXUBBNDGV-MRVPVSSYSA-N 0 0 204.229 0.761 10 0 BCAERN C[C@@H]1OCC[C@@H]1N(C)CC(F)(F)CN ZINC000308590161 537966072 /nfs/dbraw/zinc/96/60/72/537966072.db2.gz UUYWJAVRWMFETL-YUMQZZPRSA-N 0 0 208.252 0.690 10 0 BCAERN Cn1nccc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000673903755 488310890 /nfs/dbraw/zinc/31/08/90/488310890.db2.gz AJBYDHFCWJFEFB-RKDXNWHRSA-N 0 0 223.276 0.453 10 0 BCAERN Cn1nc(C(=O)[O-])c2c1C[N@@H+](C1CC1)CC2 ZINC000215457152 537968159 /nfs/dbraw/zinc/96/81/59/537968159.db2.gz DVZVIHYCXWCFTM-UHFFFAOYSA-N 0 0 221.260 0.639 10 0 BCAERN S=C1N=NC(NN2CCOCC2)S1 ZINC000148625435 346363936 /nfs/dbraw/zinc/36/39/36/346363936.db2.gz DVNLICGJLXLRAF-UHFFFAOYSA-N 0 0 218.307 0.486 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300708886 346344524 /nfs/dbraw/zinc/34/45/24/346344524.db2.gz LIRWJAQLCPKVNP-ILWJIGKKSA-N 0 0 238.331 0.921 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1ncccc1N ZINC000157732141 346385716 /nfs/dbraw/zinc/38/57/16/346385716.db2.gz IYEFIZZWPAGKLV-APPZFPTMSA-N 0 0 221.260 0.571 10 0 BCAERN [NH3+][C@@H]1CCN(c2ccc(C(=O)[O-])nc2)C1 ZINC000158718299 346399948 /nfs/dbraw/zinc/39/99/48/346399948.db2.gz SHROGMAYZXVCTR-SSDOTTSWSA-N 0 0 207.233 0.317 10 0 BCAERN NS(=O)(=O)c1occc1-c1cncnc1 ZINC000675054802 537974682 /nfs/dbraw/zinc/97/46/82/537974682.db2.gz UDGNHHQTQBLNLZ-UHFFFAOYSA-N 0 0 225.229 0.384 10 0 BCAERN O=C([O-])C1CN([C@@H]2C[C@@H]3CCCC[N@@H+]3C2)C1 ZINC000725241226 537978214 /nfs/dbraw/zinc/97/82/14/537978214.db2.gz BTXRLDAIVKHJRK-WDEREUQCSA-N 0 0 224.304 0.630 10 0 BCAERN COC(=O)[C@@H]1CO[C@@]2(CCO[C@@H](C)C2)N1 ZINC000669379244 537976894 /nfs/dbraw/zinc/97/68/94/537976894.db2.gz AQXIIRMJSYAHOR-OYNCUSHFSA-N 0 0 215.249 0.043 10 0 BCAERN COC(=O)[C@@H]1CO[C@]2(CCO[C@@H](C)C2)N1 ZINC000669379243 537976943 /nfs/dbraw/zinc/97/69/43/537976943.db2.gz AQXIIRMJSYAHOR-NRPADANISA-N 0 0 215.249 0.043 10 0 BCAERN COCC(=O)NC1(c2ncon2)CCC1 ZINC000675054855 537977426 /nfs/dbraw/zinc/97/74/26/537977426.db2.gz KIAJCBLLYBCVCA-UHFFFAOYSA-N 0 0 211.221 0.211 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N(C)c1nccs1 ZINC000170755013 346444898 /nfs/dbraw/zinc/44/48/98/346444898.db2.gz JPHFOSIGFRPARN-BQBZGAKWSA-N 0 0 240.284 0.915 10 0 BCAERN Cc1cccc(CNC(=O)c2ccc(N)nn2)n1 ZINC000051578016 179088781 /nfs/dbraw/zinc/08/87/81/179088781.db2.gz MHLGEPPCCKHXPR-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN Cc1cccc(CNC(=O)[C@H]([NH3+])CC(=O)[O-])c1 ZINC000083363136 179087294 /nfs/dbraw/zinc/08/72/94/179087294.db2.gz XGLXJSUKOWGCDV-SNVBAGLBSA-N 0 0 236.271 0.413 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCC(=O)N2)CCS1 ZINC000170937228 346485128 /nfs/dbraw/zinc/48/51/28/346485128.db2.gz WQECQRIMTDAOLO-JGVFFNPUSA-N 0 0 228.317 0.229 10 0 BCAERN CCOC(=O)NCC(=O)N1CCS[C@@H](C)C1 ZINC000170901440 346475343 /nfs/dbraw/zinc/47/53/43/346475343.db2.gz GRIPYRONTWHONX-QMMMGPOBSA-N 0 0 246.332 0.696 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1OC2CCC1CC2 ZINC000636407859 346483568 /nfs/dbraw/zinc/48/35/68/346483568.db2.gz YDHOKAQHXNMXEH-UEJVZZJDSA-N 0 0 224.260 0.208 10 0 BCAERN CSC1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000300771809 346503296 /nfs/dbraw/zinc/50/32/96/346503296.db2.gz ABWGTOYLSUTLGV-SNVBAGLBSA-N 0 0 244.360 0.329 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1C(=O)NCC1CC(O)C1 ZINC000227793755 346507455 /nfs/dbraw/zinc/50/74/55/346507455.db2.gz SBTOAIZFUJOAHL-BHHXUPSBSA-N 0 0 241.331 0.933 10 0 BCAERN C[C@@H](Cn1nn[n-]c1=S)[NH+]1CCCC1 ZINC000161438926 346488845 /nfs/dbraw/zinc/48/88/45/346488845.db2.gz WQFWUQWBSSSRPS-ZETCQYMHSA-N 0 0 213.310 0.446 10 0 BCAERN Cc1cccc(C[C@@H]2NC(=O)CNC2=O)c1 ZINC000045805431 179104682 /nfs/dbraw/zinc/10/46/82/179104682.db2.gz IZXSFJOBQBULJG-JTQLQIEISA-N 0 0 218.256 0.152 10 0 BCAERN Nc1cc(Br)nc(-n2cncn2)n1 ZINC000161741913 346498477 /nfs/dbraw/zinc/49/84/77/346498477.db2.gz ASCWVHYKQGSYEB-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN C[C@@H](CO)Sc1nc(NN)ncc1Cl ZINC000162954470 346543641 /nfs/dbraw/zinc/54/36/41/346543641.db2.gz KKIYWCGLLNQSAD-BYPYZUCNSA-N 0 0 234.712 0.889 10 0 BCAERN CS(=O)(=O)c1cnn2c1C(=O)CCC2 ZINC000725242055 537984377 /nfs/dbraw/zinc/98/43/77/537984377.db2.gz CHRWESKWUQMZAR-UHFFFAOYSA-N 0 0 214.246 0.263 10 0 BCAERN COCc1nc(I)no1 ZINC000163890031 346581314 /nfs/dbraw/zinc/58/13/14/346581314.db2.gz DYXZKDVJTIQWKN-UHFFFAOYSA-N 0 0 240.000 0.821 10 0 BCAERN Cc1cc(C)cc(NS(N)(=O)=O)c1 ZINC000163922537 346582503 /nfs/dbraw/zinc/58/25/03/346582503.db2.gz BYTXIEQREAKMTK-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)cc1C ZINC000163923634 346582899 /nfs/dbraw/zinc/58/28/99/346582899.db2.gz FVVFYXSCAGSAEM-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN Cc1cc(F)cc(NS(N)(=O)=O)c1 ZINC000163939841 346583895 /nfs/dbraw/zinc/58/38/95/346583895.db2.gz CXVFIUMQNNMBJZ-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@H]1CCOC[C@H]1O ZINC000636453896 346584184 /nfs/dbraw/zinc/58/41/84/346584184.db2.gz NEKWVUBBEDTMLD-LPEHRKFASA-N 0 0 230.308 0.624 10 0 BCAERN O=C1OCC[C@H]1OC1CCC(O)CC1 ZINC000164205995 346595293 /nfs/dbraw/zinc/59/52/93/346595293.db2.gz QVKMMNHOPUPVEN-AMDVSUOASA-N 0 0 200.234 0.622 10 0 BCAERN O=C1OCC[C@@H]1OC1CCC(O)CC1 ZINC000164206111 346595925 /nfs/dbraw/zinc/59/59/25/346595925.db2.gz QVKMMNHOPUPVEN-HACHORDNSA-N 0 0 200.234 0.622 10 0 BCAERN O=C(c1nnc(Cl)s1)N1CCCO1 ZINC000164244322 346596972 /nfs/dbraw/zinc/59/69/72/346596972.db2.gz HJCDWSSNANFEGZ-UHFFFAOYSA-N 0 0 219.653 0.969 10 0 BCAERN CCCNC(=S)N[C@H]1CCCNC1=O ZINC000164294189 346599148 /nfs/dbraw/zinc/59/91/48/346599148.db2.gz WQZKYJBSMBVYQA-ZETCQYMHSA-N 0 0 215.322 0.139 10 0 BCAERN CCNC(=S)NC1CCS(=O)CC1 ZINC000164518626 346608338 /nfs/dbraw/zinc/60/83/38/346608338.db2.gz MFVFHKCWOQQZDT-UHFFFAOYSA-N 0 0 220.363 0.382 10 0 BCAERN Cc1cccc(NC(=O)C[NH2+]CCC(=O)[O-])c1 ZINC000035386714 179127127 /nfs/dbraw/zinc/12/71/27/179127127.db2.gz QTBMVFOJYLEHSS-UHFFFAOYSA-N 0 0 236.271 0.998 10 0 BCAERN CC[C@H](C(C)=O)n1cc(S(C)(=O)=O)cn1 ZINC000725242259 537984253 /nfs/dbraw/zinc/98/42/53/537984253.db2.gz QCLDNJHRXHCPBZ-SECBINFHSA-N 0 0 230.289 0.827 10 0 BCAERN N[C@H](CNC(=O)[C@@H]1CCOC1)C(F)(F)F ZINC000669380111 537985093 /nfs/dbraw/zinc/98/50/93/537985093.db2.gz JMAGNHRQBKXTPJ-PHDIDXHHSA-N 0 0 226.198 0.029 10 0 BCAERN COC(=O)[C@@H]1C(=O)Nc2cnc(F)cc21 ZINC000585656120 346652971 /nfs/dbraw/zinc/65/29/71/346652971.db2.gz YAYGEUMBYBATQU-ZETCQYMHSA-N 0 0 210.164 0.429 10 0 BCAERN CCOC(=O)C1=COc2ncccc2[C@@H]1O ZINC000585656010 346653181 /nfs/dbraw/zinc/65/31/81/346653181.db2.gz FCMNSORIVQBVDE-VIFPVBQESA-N 0 0 221.212 0.954 10 0 BCAERN Cc1cccc(NC(=O)C[NH2+][C@H](C)C(=O)[O-])c1 ZINC000035388682 179129325 /nfs/dbraw/zinc/12/93/25/179129325.db2.gz LMNQNLTWHAMYIC-SECBINFHSA-N 0 0 236.271 0.996 10 0 BCAERN C[C@@H](O)CNC(=O)[C@@]1(C)CCCS1 ZINC000164776230 346624714 /nfs/dbraw/zinc/62/47/14/346624714.db2.gz YRCJJWGZQDKLEC-VXNVDRBHSA-N 0 0 203.307 0.769 10 0 BCAERN NCC(F)(F)CN1C(=O)CCCC1=O ZINC000164942571 346634139 /nfs/dbraw/zinc/63/41/39/346634139.db2.gz ZFGXVUFZDGNBTB-UHFFFAOYSA-N 0 0 206.192 0.120 10 0 BCAERN O=c1c(Cl)nccn1Cc1ncccn1 ZINC000165081331 346638213 /nfs/dbraw/zinc/63/82/13/346638213.db2.gz MGHRKOGGPNBOEJ-UHFFFAOYSA-N 0 0 222.635 0.735 10 0 BCAERN O=C(NCCCc1ccccn1)[C@@H]1CNC(=O)C1 ZINC000178619211 346705044 /nfs/dbraw/zinc/70/50/44/346705044.db2.gz QBFGESYQMZPGNU-JTQLQIEISA-N 0 0 247.298 0.267 10 0 BCAERN O=C(NCCCc1ccccn1)[C@H]1CNC(=O)C1 ZINC000178619201 346705198 /nfs/dbraw/zinc/70/51/98/346705198.db2.gz QBFGESYQMZPGNU-SNVBAGLBSA-N 0 0 247.298 0.267 10 0 BCAERN Cc1cccc(NC(=O)[C@H]2CNC(=O)C2)n1 ZINC000110360426 179141420 /nfs/dbraw/zinc/14/14/20/179141420.db2.gz HFLYINSTOMQAEL-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1cccc(NC(=O)c2nonc2N)n1 ZINC000049834620 179142690 /nfs/dbraw/zinc/14/26/90/179142690.db2.gz ILLCGVGUBPMKBW-UHFFFAOYSA-N 0 0 219.204 0.608 10 0 BCAERN OC[C@@H](O)CSCc1cnns1 ZINC000308128031 346689597 /nfs/dbraw/zinc/68/95/97/346689597.db2.gz WCZJJVPMBCAJMW-RXMQYKEDSA-N 0 0 206.292 0.125 10 0 BCAERN OC[C@H](O)CSCc1csnn1 ZINC000308097590 346758136 /nfs/dbraw/zinc/75/81/36/346758136.db2.gz DTHNQZTYHNWERF-LURJTMIESA-N 0 0 206.292 0.125 10 0 BCAERN Cc1cccc(N[C@H]2CC(=O)N(C)C2=O)n1 ZINC000036850744 179157189 /nfs/dbraw/zinc/15/71/89/179157189.db2.gz FIKPTTQFKIINSS-QMMMGPOBSA-N 0 0 219.244 0.559 10 0 BCAERN COC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C ZINC000168377378 346735194 /nfs/dbraw/zinc/73/51/94/346735194.db2.gz RUFKIDLYURTWOT-MRVPVSSYSA-N 0 0 246.307 0.614 10 0 BCAERN C[C@H](c1nc([C@H](C)O)no1)S(C)(=O)=O ZINC000168927724 346748972 /nfs/dbraw/zinc/74/89/72/346748972.db2.gz HLNMFKMOBRRDJJ-CRCLSJGQSA-N 0 0 220.250 0.229 10 0 BCAERN CCCNC(=O)NC[C@H](N)C(F)(F)F ZINC000669380390 537986564 /nfs/dbraw/zinc/98/65/64/537986564.db2.gz MOZSIOLNQNDZLJ-YFKPBYRVSA-N 0 0 213.203 0.585 10 0 BCAERN Cc1cccc(OCC(=O)NC(N)=O)c1N ZINC000035283670 179163505 /nfs/dbraw/zinc/16/35/05/179163505.db2.gz FBHNJLORODZMES-UHFFFAOYSA-N 0 0 223.232 0.151 10 0 BCAERN CCCCS(=O)(=O)N[C@@H]1C[C@H]1CO ZINC000378671032 346801457 /nfs/dbraw/zinc/80/14/57/346801457.db2.gz KAQWEOXBTGUFQE-JGVFFNPUSA-N 0 0 207.295 0.087 10 0 BCAERN COc1ccc(N)c(S(C)(=O)=O)n1 ZINC000149454938 347131704 /nfs/dbraw/zinc/13/17/04/347131704.db2.gz YPWQVKCJKFQCHV-UHFFFAOYSA-N 0 0 202.235 0.076 10 0 BCAERN COC(=O)C(C)(C(=O)OC)C(F)(F)F ZINC000039348890 347189605 /nfs/dbraw/zinc/18/96/05/347189605.db2.gz LINJGYZGUUGTMG-UHFFFAOYSA-N 0 0 214.139 0.901 10 0 BCAERN O=C([O-])[C@H]1CCCN(C2CC[NH2+]CC2)C1=O ZINC000258066838 537987683 /nfs/dbraw/zinc/98/76/83/537987683.db2.gz TYPFDYWCXDCPMV-VIFPVBQESA-N 0 0 226.276 0.062 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875895 347237050 /nfs/dbraw/zinc/23/70/50/347237050.db2.gz XSQVOLKPHLKTLZ-LLVKDONJSA-N 0 0 215.293 0.944 10 0 BCAERN CNC(=O)[C@@H]1CCCN1[C@H]1CCCC1=O ZINC000250382085 362802110 /nfs/dbraw/zinc/80/21/10/362802110.db2.gz MLQKYUMHDRIYAL-IUCAKERBSA-N 0 0 210.277 0.318 10 0 BCAERN CCCCOC[C@H](O)CSCC(=O)N(C)C ZINC000300838253 347262546 /nfs/dbraw/zinc/26/25/46/347262546.db2.gz LOLPAJGWPJYWQL-JTQLQIEISA-N 0 0 249.376 0.985 10 0 BCAERN CC[C@H](C)NC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000343286710 133659650 /nfs/dbraw/zinc/65/96/50/133659650.db2.gz YQFJPYNRQKAQSZ-GUBZILKMSA-N 0 0 230.308 0.576 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1 ZINC000114990441 347354749 /nfs/dbraw/zinc/35/47/49/347354749.db2.gz NZYMFGJXARXLAA-MNOVXSKESA-N 0 0 248.282 0.320 10 0 BCAERN CCCCS(=O)(=O)N1C[C@H](F)C[C@@H]1CO ZINC000364173942 347320803 /nfs/dbraw/zinc/32/08/03/347320803.db2.gz UKIPVOVTAODBDW-RKDXNWHRSA-N 0 0 239.312 0.521 10 0 BCAERN CCCCOC[C@@H](O)CN1CCO[C@H](C)C1 ZINC000193246224 347392930 /nfs/dbraw/zinc/39/29/30/347392930.db2.gz RKWHHOBKWPFMEL-NEPJUHHUSA-N 0 0 231.336 0.885 10 0 BCAERN O=S1(=O)CC2(C1)NCCc1occc12 ZINC000725242907 537989674 /nfs/dbraw/zinc/98/96/74/537989674.db2.gz WKBTTYURCAGAEF-UHFFFAOYSA-N 0 0 213.258 0.049 10 0 BCAERN CC[C@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCOC2)C1 ZINC000251205971 362845412 /nfs/dbraw/zinc/84/54/12/362845412.db2.gz GYOINMPWKLNKRL-ONGXEEELSA-N 0 0 213.277 0.962 10 0 BCAERN Cc1ccccc1C(=O)N1CCOC[C@@H]1C(N)=O ZINC000091783530 179246905 /nfs/dbraw/zinc/24/69/05/179246905.db2.gz KJHGYUBJRQNICK-LLVKDONJSA-N 0 0 248.282 0.321 10 0 BCAERN O=C(c1ccoc1)[C@H]1CCS(=O)(=O)C1 ZINC000149862985 347544029 /nfs/dbraw/zinc/54/40/29/347544029.db2.gz DUQHHSSOFNPURM-QMMMGPOBSA-N 0 0 214.242 0.897 10 0 BCAERN Nc1ccc2cc([C@@H](O)CO)cnc2c1 ZINC000149784672 347518202 /nfs/dbraw/zinc/51/82/02/347518202.db2.gz YKPSJGMOPLDVMY-NSHDSACASA-N 0 0 204.229 0.843 10 0 BCAERN CCc1occc1C(=O)N[C@@H]1CCNC1=O ZINC000616957144 347530657 /nfs/dbraw/zinc/53/06/57/347530657.db2.gz KBFLEGXCPXVAAD-MRVPVSSYSA-N 0 0 222.244 0.460 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000616962869 347541683 /nfs/dbraw/zinc/54/16/83/347541683.db2.gz SJAGKLVVBNGMOB-RGOKHQFPSA-N 0 0 222.288 0.427 10 0 BCAERN Cc1cncc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616962911 347541702 /nfs/dbraw/zinc/54/17/02/347541702.db2.gz SWGNWCNHGRZCKT-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN CCC(C)(C)CC(=O)N[C@@H]1CCNC1=O ZINC000616963371 347542214 /nfs/dbraw/zinc/54/22/14/347542214.db2.gz YLXNHOPOMZISCE-MRVPVSSYSA-N 0 0 212.293 0.817 10 0 BCAERN CCc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616972852 347552127 /nfs/dbraw/zinc/55/21/27/347552127.db2.gz MZPMCJJYFQNUPB-LLVKDONJSA-N 0 0 232.283 0.867 10 0 BCAERN COc1cccc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616973200 347552618 /nfs/dbraw/zinc/55/26/18/347552618.db2.gz SCKIHBDVJHGGBN-SNVBAGLBSA-N 0 0 234.255 0.314 10 0 BCAERN COc1cccc(CC(=O)N[C@@H]2CCNC2=O)c1 ZINC000616973052 347552676 /nfs/dbraw/zinc/55/26/76/347552676.db2.gz POUBRTUIULVWAN-LLVKDONJSA-N 0 0 248.282 0.242 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)[C@@H]2CCS(=O)(=O)C2)O1 ZINC000149947983 347573525 /nfs/dbraw/zinc/57/35/25/347573525.db2.gz VADZATXTNCCAKF-HLTSFMKQSA-N 0 0 232.301 0.558 10 0 BCAERN OC[C@@H]1CCCCN1c1cc(F)ncn1 ZINC000150004954 347586190 /nfs/dbraw/zinc/58/61/90/347586190.db2.gz NKUPOODOXLDKIY-QMMMGPOBSA-N 0 0 211.240 0.967 10 0 BCAERN N[C@H]1C[NH2+]CC[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616569150 347591562 /nfs/dbraw/zinc/59/15/62/347591562.db2.gz IGWMZESNHKHFNW-QWRGUYRKSA-N 0 0 220.272 0.789 10 0 BCAERN Cc1nc(C)c(C(=O)N[C@@H]2CCNC2=O)s1 ZINC000616968435 347548957 /nfs/dbraw/zinc/54/89/57/347548957.db2.gz XNWVJPKQYMUXLC-SSDOTTSWSA-N 0 0 239.300 0.378 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1(c2ccccc2)CC1 ZINC000616969262 347549081 /nfs/dbraw/zinc/54/90/81/347549081.db2.gz KCBGKVBFNGOSOW-LLVKDONJSA-N 0 0 244.294 0.723 10 0 BCAERN Cc1ccc(CCC(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616968995 347549183 /nfs/dbraw/zinc/54/91/83/347549183.db2.gz GXIWCBCIYKBRRN-GFCCVEGCSA-N 0 0 246.310 0.932 10 0 BCAERN O=C(CCc1cccs1)N[C@@H]1CCNC1=O ZINC000616970566 347549915 /nfs/dbraw/zinc/54/99/15/347549915.db2.gz BFMHHNSCEULTCK-SECBINFHSA-N 0 0 238.312 0.685 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)s1 ZINC000616972548 347552050 /nfs/dbraw/zinc/55/20/50/347552050.db2.gz IFRLIUACOOHPLK-SSDOTTSWSA-N 0 0 224.285 0.675 10 0 BCAERN CCC[C@H](C)NC(=O)NC[C@H]1CN(C)CCO1 ZINC000591404861 347656555 /nfs/dbraw/zinc/65/65/55/347656555.db2.gz SEWPIJACXAMLTP-QWRGUYRKSA-N 0 0 243.351 0.805 10 0 BCAERN O=C1CC[C@H](Nc2cc(F)ncn2)CN1 ZINC000150090707 347611366 /nfs/dbraw/zinc/61/13/66/347611366.db2.gz XBSHGXDJAKJOQB-LURJTMIESA-N 0 0 210.212 0.306 10 0 BCAERN C[C@H](C[S@@](C)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252945350 347762651 /nfs/dbraw/zinc/76/26/51/347762651.db2.gz LUCIKAUSMVSMGB-DBOLNYSMSA-N 0 0 229.345 0.916 10 0 BCAERN C[NH+](C)CCNc1ncnc(C(=O)[O-])c1Cl ZINC000199878766 347771540 /nfs/dbraw/zinc/77/15/40/347771540.db2.gz KLZREMZDDHTZAQ-UHFFFAOYSA-N 0 0 244.682 0.802 10 0 BCAERN CC(=O)NC[C@@H](N)C(F)(F)C(F)(F)F ZINC000669380864 537992418 /nfs/dbraw/zinc/99/24/18/537992418.db2.gz ZAQCUSCNHFHKHO-SCSAIBSYSA-N 0 0 220.141 0.647 10 0 BCAERN Cc1ccccc1CNS(=O)(=O)CCO ZINC000086551368 179282475 /nfs/dbraw/zinc/28/24/75/179282475.db2.gz SQTRDZRDQQCFOM-UHFFFAOYSA-N 0 0 229.301 0.407 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CC[C@H](O)CN1 ZINC000200461040 347815401 /nfs/dbraw/zinc/81/54/01/347815401.db2.gz IBMAZSJFYCVOPJ-YUMQZZPRSA-N 0 0 201.266 0.441 10 0 BCAERN COC(=O)[C@H]1CO[C@]2(COC(C)(C)C2)N1 ZINC000669381021 537993060 /nfs/dbraw/zinc/99/30/60/537993060.db2.gz VXDFUKUCPLHBRC-GMSGAONNSA-N 0 0 215.249 0.043 10 0 BCAERN Cc1ccccc1Cc1c[nH]c(=O)[nH]c1=O ZINC000013743519 179293203 /nfs/dbraw/zinc/29/32/03/179293203.db2.gz WTJPOYPCNDZAHO-UHFFFAOYSA-N 0 0 216.240 0.962 10 0 BCAERN COC(=O)[C@H]([C@H](C)O)[C@H](O)c1ccccc1 ZINC000196229062 347838794 /nfs/dbraw/zinc/83/87/94/347838794.db2.gz JIIGTRBYXHJALA-JMJZKYOTSA-N 0 0 224.256 0.890 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1CNC(=O)C1)c1ccccn1 ZINC000617079405 347871592 /nfs/dbraw/zinc/87/15/92/347871592.db2.gz QJROBNZRUXVJAR-VHSXEESVSA-N 0 0 247.298 0.437 10 0 BCAERN Cc1ccccc1S(=O)(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000001843215 179314510 /nfs/dbraw/zinc/31/45/10/179314510.db2.gz GLRQPVOKDMGBNI-QMMMGPOBSA-N 0 0 243.284 0.181 10 0 BCAERN CNS(=O)(=O)C[C@@H]1C[C@H]2CCC[C@H]12 ZINC000669381714 537994442 /nfs/dbraw/zinc/99/44/42/537994442.db2.gz STEMCOUROBIHAX-VGMNWLOBSA-N 0 0 203.307 0.972 10 0 BCAERN CCCOC[C@@H]1C[C@@H](C(C)=O)C(=O)O1 ZINC000196498155 347910418 /nfs/dbraw/zinc/91/04/18/347910418.db2.gz FXYGTPNNEISVOF-IUCAKERBSA-N 0 0 200.234 0.934 10 0 BCAERN CNS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@H]12 ZINC000669381712 537994639 /nfs/dbraw/zinc/99/46/39/537994639.db2.gz STEMCOUROBIHAX-CIUDSAMLSA-N 0 0 203.307 0.972 10 0 BCAERN COCC1(CNCC(=O)OC)CCOCC1 ZINC000669381400 537994994 /nfs/dbraw/zinc/99/49/94/537994994.db2.gz IJSOKPLLZJINFX-UHFFFAOYSA-N 0 0 231.292 0.192 10 0 BCAERN COC(=O)CN[C@@H]1CC[C@H]2COCC[C@H]2C1 ZINC000669381724 537995741 /nfs/dbraw/zinc/99/57/41/537995741.db2.gz SVXUOFJREJFQIU-GARJFASQSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)NC(=O)[C@H]12 ZINC000308673063 348027857 /nfs/dbraw/zinc/02/78/57/348027857.db2.gz AVEUUBJOUHKJEX-PJFCORBGSA-N 0 0 207.229 0.240 10 0 BCAERN Cc1ccccc1[C@H](C)NC(=O)Cn1cnnn1 ZINC000042162041 179335637 /nfs/dbraw/zinc/33/56/37/179335637.db2.gz RPQQMIYRTPNGHA-JTQLQIEISA-N 0 0 245.286 0.859 10 0 BCAERN Nc1cc(Cl)ccc1NC(=O)CO ZINC000036949450 347978975 /nfs/dbraw/zinc/97/89/75/347978975.db2.gz UFHIDTWATWLAKC-UHFFFAOYSA-N 0 0 200.625 0.853 10 0 BCAERN CCO[C@@H]1COCC[C@@]12O[C@]2(C)C(=O)OC ZINC000669382427 537997486 /nfs/dbraw/zinc/99/74/86/537997486.db2.gz HLEDJKXSBHDBNG-FBIMIBRVSA-N 0 0 230.260 0.513 10 0 BCAERN COc1ccc([C@@H](O)C[C@@H](O)CO)cc1 ZINC000196984644 348074320 /nfs/dbraw/zinc/07/43/20/348074320.db2.gz KLJRZHISEHAYSL-KOLCDFICSA-N 0 0 212.245 0.472 10 0 BCAERN CCO[C@@H]1COCC[C@]12O[C@@]2(C)C(=O)OC ZINC000669382433 537997354 /nfs/dbraw/zinc/99/73/54/537997354.db2.gz HLEDJKXSBHDBNG-MIMYLULJSA-N 0 0 230.260 0.513 10 0 BCAERN CCCC[C@@H](N[C@@H]1CCNC1=O)C(=O)OC ZINC000594718621 348107109 /nfs/dbraw/zinc/10/71/09/348107109.db2.gz BDKTYCFHXLHXPT-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN CCc1cc(S(N)(=O)=O)ccc1NC(C)=O ZINC000221250838 348114512 /nfs/dbraw/zinc/11/45/12/348114512.db2.gz DHBSPCIBSVATJS-UHFFFAOYSA-N 0 0 242.300 0.855 10 0 BCAERN CCCNS(=O)(=O)C[C@@H](O)C1CC1 ZINC000725245346 538000029 /nfs/dbraw/zinc/00/00/29/538000029.db2.gz CCTCQLGIKJQYLM-MRVPVSSYSA-N 0 0 207.295 0.087 10 0 BCAERN COC(=O)[C@H]1CCc2nc(-n3cnnn3)ccc21 ZINC000222917295 348227581 /nfs/dbraw/zinc/22/75/81/348227581.db2.gz JMUUEJNZUBBMMU-QMMMGPOBSA-N 0 0 245.242 0.260 10 0 BCAERN CN(CC(N)=O)c1ccc(Cl)cc1N ZINC000037268702 348296359 /nfs/dbraw/zinc/29/63/59/348296359.db2.gz ABTQKTSOTLNECP-UHFFFAOYSA-N 0 0 213.668 0.844 10 0 BCAERN CC[C@@H]1NC[C@H](C)CS(=O)(=O)[C@H]1C ZINC000251618700 362892740 /nfs/dbraw/zinc/89/27/40/362892740.db2.gz LJQLSBXDGWHOSV-CIUDSAMLSA-N 0 0 205.323 0.808 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000251723036 362901123 /nfs/dbraw/zinc/90/11/23/362901123.db2.gz FAANLPWHOLMELY-YIZRAAEISA-N 0 0 228.292 0.195 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CO[C@@H](C)C2 ZINC000669382598 538003484 /nfs/dbraw/zinc/00/34/84/538003484.db2.gz CBPYZOMVKHDPPY-UJNFCWOMSA-N 0 0 200.234 0.886 10 0 BCAERN Nc1n[nH]c(S[C@@H]2CCCC[C@H]2O)n1 ZINC000037491002 348623115 /nfs/dbraw/zinc/62/31/15/348623115.db2.gz PWAKGCCAHJCJNP-PHDIDXHHSA-N 0 0 214.294 0.783 10 0 BCAERN COC(=O)c1coc(CN[C@@H]2CCNC2=O)c1 ZINC000597171395 348668554 /nfs/dbraw/zinc/66/85/54/348668554.db2.gz NIEUXPFGWLJDAI-SECBINFHSA-N 0 0 238.243 0.044 10 0 BCAERN O=S1CCN(C[C@H]2CCC[C@@H](O)C2)CC1 ZINC000308814177 348708835 /nfs/dbraw/zinc/70/88/35/348708835.db2.gz AOTMOGNLBGYJQC-WDEREUQCSA-N 0 0 231.361 0.602 10 0 BCAERN O=S1CCN(C[C@@H]2CCC[C@H](O)C2)CC1 ZINC000308814173 348709289 /nfs/dbraw/zinc/70/92/89/348709289.db2.gz AOTMOGNLBGYJQC-MNOVXSKESA-N 0 0 231.361 0.602 10 0 BCAERN C[C@@H]1CS[C@@H]2CS(=O)(=O)CC[C@H]2[NH2+]1 ZINC000251822722 362930782 /nfs/dbraw/zinc/93/07/82/362930782.db2.gz PBLMAEMPCZOENJ-BWZBUEFSSA-N 0 0 221.347 0.267 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1cnc(N)c1 ZINC000725247165 538013486 /nfs/dbraw/zinc/01/34/86/538013486.db2.gz JJFKKZXZVBFXRE-QMMMGPOBSA-N 0 0 210.281 0.895 10 0 BCAERN CSCCCC(=O)N[C@@H]1CCNC1=O ZINC000597853815 348826094 /nfs/dbraw/zinc/82/60/94/348826094.db2.gz BHUKEEZLGKXBHS-SSDOTTSWSA-N 0 0 216.306 0.134 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCc1cccc(C(N)=O)c1 ZINC000054076272 348879533 /nfs/dbraw/zinc/87/95/33/348879533.db2.gz IWTJPVIEGHZFDS-MRVPVSSYSA-N 0 0 235.287 0.010 10 0 BCAERN COC(=O)[C@H](CC(=O)C(F)(F)F)C(C)=O ZINC000725248610 538016907 /nfs/dbraw/zinc/01/69/07/538016907.db2.gz YIOYLWKRFWQDJT-RXMQYKEDSA-N 0 0 226.150 0.886 10 0 BCAERN CCNC(=O)[C@H](C)n1cccc(N)c1=O ZINC000725248911 538017728 /nfs/dbraw/zinc/01/77/28/538017728.db2.gz YKFQVOJYFFMWSN-ZETCQYMHSA-N 0 0 209.249 0.128 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCO[C@@H]2C ZINC000669384578 538016626 /nfs/dbraw/zinc/01/66/26/538016626.db2.gz YINOJDXGVMIKST-QNSHHTMESA-N 0 0 200.234 0.886 10 0 BCAERN Cc1c(N)cnn1C1CCS(=O)(=O)CC1 ZINC000725249257 538019793 /nfs/dbraw/zinc/01/97/93/538019793.db2.gz OIENSSRTNMNMIU-UHFFFAOYSA-N 0 0 229.305 0.523 10 0 BCAERN CCOC(=O)CN1C[C@H](O)CC[C@@H]1C ZINC000399292170 323203126 /nfs/dbraw/zinc/20/31/26/323203126.db2.gz MSSBEDGQPAWBPT-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN CCOCCOCCn1cc(N)c(C)n1 ZINC000725249301 538020253 /nfs/dbraw/zinc/02/02/53/538020253.db2.gz FRFSBUFODZEQPQ-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN CC[C@@H](C(=O)OC)n1ccc(=O)c(N)c1 ZINC000725249513 538021716 /nfs/dbraw/zinc/02/17/16/538021716.db2.gz OCHDNGHFEOZBDN-QMMMGPOBSA-N 0 0 210.233 0.555 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)C1(O)CCCCC1 ZINC000130087555 490220805 /nfs/dbraw/zinc/22/08/05/490220805.db2.gz ZUWFDYJGXZQPLP-ZJUUUORDSA-N 0 0 227.304 0.975 10 0 BCAERN Nc1cnn(C[C@@H]2CC[C@@H](C3CC3)O2)n1 ZINC000725249790 538022407 /nfs/dbraw/zinc/02/24/07/538022407.db2.gz MNYMNJWZIKBICP-IUCAKERBSA-N 0 0 208.265 0.818 10 0 BCAERN Cc1cc(CSC[C@@H](O)CO)ccn1 ZINC000598710833 349024662 /nfs/dbraw/zinc/02/46/62/349024662.db2.gz QVNLLPLDEINXIK-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN Nc1cnn(CCOC[C@@H]2CCCO2)n1 ZINC000725250312 538024088 /nfs/dbraw/zinc/02/40/88/538024088.db2.gz GTLJAPLNUYYACJ-QMMMGPOBSA-N 0 0 212.253 0.056 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1ncc(N)n1 ZINC000725250234 538024175 /nfs/dbraw/zinc/02/41/75/538024175.db2.gz CJUPLYYMOLEMHF-SSDOTTSWSA-N 0 0 211.269 0.338 10 0 BCAERN COC(=O)c1nn(CC(C)(C)F)cc1N ZINC000725250068 538024494 /nfs/dbraw/zinc/02/44/94/538024494.db2.gz WQUDSXKRKJNHOU-UHFFFAOYSA-N 0 0 215.228 1.000 10 0 BCAERN COC(=O)c1ccc(N2CC=CCN2)nn1 ZINC000599111954 349099507 /nfs/dbraw/zinc/09/95/07/349099507.db2.gz IESGQNMUHWHULZ-UHFFFAOYSA-N 0 0 220.232 0.144 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)cn1C ZINC000151210330 538024979 /nfs/dbraw/zinc/02/49/79/538024979.db2.gz LOBUPJWWJVXQPN-SVRRBLITSA-N 0 0 221.260 0.262 10 0 BCAERN COC(=O)C(=O)NCc1c(C)ccc(N)c1C ZINC000616572738 349062674 /nfs/dbraw/zinc/06/26/74/349062674.db2.gz OGZMRQPDPQIQFR-UHFFFAOYSA-N 0 0 236.271 0.675 10 0 BCAERN COc1cc(NC(=O)CN(C)C)cnc1N ZINC000616572856 349063918 /nfs/dbraw/zinc/06/39/18/349063918.db2.gz PZVVSZZFUOJBOB-UHFFFAOYSA-N 0 0 224.264 0.173 10 0 BCAERN CCC(CC)NC(=O)Cn1cc(N)nn1 ZINC000725250102 538025204 /nfs/dbraw/zinc/02/52/04/538025204.db2.gz VLTXDFGCFVEAGZ-UHFFFAOYSA-N 0 0 211.269 0.165 10 0 BCAERN CCc1cc(Cn2ncc(N)n2)n(C)n1 ZINC000725250407 538026304 /nfs/dbraw/zinc/02/63/04/538026304.db2.gz IHNOTUICZRVQTO-UHFFFAOYSA-N 0 0 206.253 0.205 10 0 BCAERN C[C@H]([NH2+][C@@H]1C2CCN(CC2)C12CC2)C(=O)[O-] ZINC000616577660 349117018 /nfs/dbraw/zinc/11/70/18/349117018.db2.gz KAARDJVOQDNMCC-WCBMZHEXSA-N 0 0 224.304 0.676 10 0 BCAERN CCc1ccc(Cn2ncc(N)n2)nc1 ZINC000725251345 538029876 /nfs/dbraw/zinc/02/98/76/538029876.db2.gz ZLFMZCLZYOCOLR-UHFFFAOYSA-N 0 0 203.249 0.866 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CC[C@@H](O)C2)c1 ZINC000725252672 538034518 /nfs/dbraw/zinc/03/45/18/538034518.db2.gz UUMDWTGUYHEJAT-JGVFFNPUSA-N 0 0 230.289 0.373 10 0 BCAERN CC(C)[C@](C)(O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252705 538034011 /nfs/dbraw/zinc/03/40/11/538034011.db2.gz WCSYAZJQLDQHIH-SNVBAGLBSA-N 0 0 246.332 0.694 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000300863833 349396640 /nfs/dbraw/zinc/39/66/40/349396640.db2.gz JNFRNLOPDZIXKE-RKDXNWHRSA-N 0 0 233.333 0.505 10 0 BCAERN C[C@@H]1CC[N@@H+](C2CCOCC2)[C@H]1C(=O)[O-] ZINC000299903868 349404840 /nfs/dbraw/zinc/40/48/40/349404840.db2.gz BNCRISABBDAWNS-PSASIEDQSA-N 0 0 213.277 0.960 10 0 BCAERN CSC1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000300854979 349380362 /nfs/dbraw/zinc/38/03/62/349380362.db2.gz OGIHRADHMOYTKC-QMMMGPOBSA-N 0 0 242.344 0.477 10 0 BCAERN COC1(CS(N)(=O)=O)CCCCC1 ZINC000307545745 538046592 /nfs/dbraw/zinc/04/65/92/538046592.db2.gz KHVSXHOGBHGUGE-UHFFFAOYSA-N 0 0 207.295 0.624 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000300884580 349413698 /nfs/dbraw/zinc/41/36/98/349413698.db2.gz NKSPUDSAKCVNQD-ZJUUUORDSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@H](C)[C@H](O)C1 ZINC000299916854 350038371 /nfs/dbraw/zinc/03/83/71/350038371.db2.gz SWFLUAITIRBOCG-HRDYMLBCSA-N 0 0 201.266 0.552 10 0 BCAERN CN(Cc1cc[nH]n1)C[C@H]1CN(C)CCO1 ZINC000603933944 350055440 /nfs/dbraw/zinc/05/54/40/350055440.db2.gz VRPLQWDURCNQML-LLVKDONJSA-N 0 0 224.308 0.172 10 0 BCAERN NS(=O)(=O)C[C@H]1CCC[C@@H](C(F)(F)F)O1 ZINC000725254678 538048795 /nfs/dbraw/zinc/04/87/95/538048795.db2.gz PDGACUDWUZABRF-RITPCOANSA-N 0 0 247.238 0.775 10 0 BCAERN Cc1nc(Cl)cc(NCCC(N)=O)n1 ZINC000052836235 179988352 /nfs/dbraw/zinc/98/83/52/179988352.db2.gz BDQVWDUUHBEICI-UHFFFAOYSA-N 0 0 214.656 0.726 10 0 BCAERN Cc1nc([N-]S(=O)(=O)CC[NH3+])sc1C ZINC000011570308 180022259 /nfs/dbraw/zinc/02/22/59/180022259.db2.gz LSSYSXSESOSYFK-UHFFFAOYSA-N 0 0 235.334 0.460 10 0 BCAERN Cc1nc([C@@H]2CCCN2C[C@@H](C)O)no1 ZINC000369206826 180046083 /nfs/dbraw/zinc/04/60/83/180046083.db2.gz WQQQOKUUQXYVOE-APPZFPTMSA-N 0 0 211.265 0.896 10 0 BCAERN Cc1nc([C@H](N)c2c(C)nn(C)c2C)no1 ZINC000036762375 180052835 /nfs/dbraw/zinc/05/28/35/180052835.db2.gz HFXNXCJYPGBODT-SECBINFHSA-N 0 0 221.264 0.776 10 0 BCAERN Cc1nc([C@H]2CCCN2C[C@@H](C)O)no1 ZINC000369206830 180057769 /nfs/dbraw/zinc/05/77/69/180057769.db2.gz WQQQOKUUQXYVOE-VXNVDRBHSA-N 0 0 211.265 0.896 10 0 BCAERN COCCOCC1(O)CCSCC1 ZINC000725255158 538050923 /nfs/dbraw/zinc/05/09/23/538050923.db2.gz BRRWZWLHAKKCJB-UHFFFAOYSA-N 0 0 206.307 0.908 10 0 BCAERN Cn1ncc(N)c1N1CCC[C@](C)(O)CC1 ZINC000219612747 350133037 /nfs/dbraw/zinc/13/30/37/350133037.db2.gz XFUPFUDRJWDPLR-NSHDSACASA-N 0 0 224.308 0.744 10 0 BCAERN CC[NH2+][C@H](C(=O)[O-])[C@@H](C)n1nccc1C ZINC000725256130 538055390 /nfs/dbraw/zinc/05/53/90/538055390.db2.gz VQAVVSXLUBUETJ-BDAKNGLRSA-N 0 0 211.265 0.815 10 0 BCAERN COC(=O)c1cncnc1NCC1CC(O)C1 ZINC000304159256 350142022 /nfs/dbraw/zinc/14/20/22/350142022.db2.gz KTVGAJMUIOMIKL-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CCCC[C@]1(C)C(=O)CS(=O)(=O)N1C ZINC000725256535 538057602 /nfs/dbraw/zinc/05/76/02/538057602.db2.gz SQOOCUVREFXLJX-SECBINFHSA-N 0 0 219.306 0.780 10 0 BCAERN Cc1ccnn1[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000725256655 538058344 /nfs/dbraw/zinc/05/83/44/538058344.db2.gz BMVFSBAPPXIRIP-WPRPVWTQSA-N 0 0 209.249 0.699 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1[C@@H](C)C(=O)[O-] ZINC000220101657 350163347 /nfs/dbraw/zinc/16/33/47/350163347.db2.gz NJQVDLZFTPSVEO-YUMQZZPRSA-N 0 0 214.265 0.060 10 0 BCAERN Cc1nc2ccccc2n(CCC(N)=O)c1=O ZINC000052099248 180101809 /nfs/dbraw/zinc/10/18/09/180101809.db2.gz LXJNMROPZNFKNE-UHFFFAOYSA-N 0 0 231.255 0.580 10 0 BCAERN CO[C@H](C)C(=O)[C@H](C)C(=O)[C@@H]1CCOC1 ZINC000725257286 538065191 /nfs/dbraw/zinc/06/51/91/538065191.db2.gz NPJIZJWJZCLBPI-DJLDLDEBSA-N 0 0 214.261 0.832 10 0 BCAERN Cc1cc2[nH]c(=O)cc(-c3ccnn3C)n2n1 ZINC000725257284 538065211 /nfs/dbraw/zinc/06/52/11/538065211.db2.gz JNICTMXKZZBFBK-UHFFFAOYSA-N 0 0 229.243 0.732 10 0 BCAERN CO[C@H](C)C(O)=CC(=O)[C@H]1CCCO1 ZINC000725257262 538065783 /nfs/dbraw/zinc/06/57/83/538065783.db2.gz MUKOUVPHKJNRRF-GMSGAONNSA-N 0 0 200.234 0.729 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000336212991 180119717 /nfs/dbraw/zinc/11/97/17/180119717.db2.gz XEBPLEIPTLPWHR-GMSGAONNSA-N 0 0 223.276 0.902 10 0 BCAERN C[C@@H]1C[C@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257611 538066966 /nfs/dbraw/zinc/06/69/66/538066966.db2.gz TWOZLENSYLLDNW-SFYZADRCSA-N 0 0 232.291 0.917 10 0 BCAERN Cc1ncc(CO)c(C[NH2+][C@@H](C)C(=O)[O-])c1O ZINC000029393915 180161076 /nfs/dbraw/zinc/16/10/76/180161076.db2.gz AUNRECYQHCOLTP-ZETCQYMHSA-N 0 0 240.259 0.151 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@@H](O)C1CC1 ZINC000071277095 180163471 /nfs/dbraw/zinc/16/34/71/180163471.db2.gz BZODQCSKPQSHNA-LLVKDONJSA-N 0 0 235.287 0.473 10 0 BCAERN Cc1ncc(N)cc1C(=O)Nc1ccn(C)n1 ZINC000038095270 180163556 /nfs/dbraw/zinc/16/35/56/180163556.db2.gz DFNOEVPHJHBTKC-UHFFFAOYSA-N 0 0 231.259 0.958 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCN(C)[C@H](C)C1 ZINC000104139769 180164238 /nfs/dbraw/zinc/16/42/38/180164238.db2.gz ASEBKDGCENICSZ-SECBINFHSA-N 0 0 248.330 0.748 10 0 BCAERN Cc1ncc(N)cc1C(=O)Nc1cc[nH]n1 ZINC000042413714 180164716 /nfs/dbraw/zinc/16/47/16/180164716.db2.gz SPYAEDGPVAWOKN-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN CN(C)C(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000054146696 350197571 /nfs/dbraw/zinc/19/75/71/350197571.db2.gz BSEABVHBJAPGRI-UHFFFAOYSA-N 0 0 200.625 0.730 10 0 BCAERN CCn1nc(-c2ccnn2C)c2c(N)n[nH]c21 ZINC000725257743 538068372 /nfs/dbraw/zinc/06/83/72/538068372.db2.gz XFHUYQRIKXRESY-UHFFFAOYSA-N 0 0 231.263 0.762 10 0 BCAERN Cc1nccc(CNCc2nccn2C)n1 ZINC000038038001 180190742 /nfs/dbraw/zinc/19/07/42/180190742.db2.gz JQGMUQHFGCBLTA-UHFFFAOYSA-N 0 0 217.276 0.808 10 0 BCAERN Cc1nccc(CNCc2ncccn2)n1 ZINC000054459335 180190936 /nfs/dbraw/zinc/19/09/36/180190936.db2.gz NXWINPIFILMWGT-UHFFFAOYSA-N 0 0 215.260 0.865 10 0 BCAERN Cc1nccc(CN[C@@H](C)C(=O)N(C)C)n1 ZINC000038038080 180191450 /nfs/dbraw/zinc/19/14/50/180191450.db2.gz IOJLHOIMWJAFFB-QMMMGPOBSA-N 0 0 222.292 0.351 10 0 BCAERN Cc1nccc(CN[C@@H]2CCCCNC2=O)n1 ZINC000038038013 180191865 /nfs/dbraw/zinc/19/18/65/180191865.db2.gz FCAVJHHWLKCORA-LLVKDONJSA-N 0 0 234.303 0.543 10 0 BCAERN COC(OC)C(=O)C(C)=C(O)C1CC1 ZINC000083053890 538070455 /nfs/dbraw/zinc/07/04/55/538070455.db2.gz AQVDMULPOQSWSH-LURJTMIESA-N 0 0 200.234 0.790 10 0 BCAERN Cc1nccc(CNC(=O)c2c[nH]nc2N)n1 ZINC000044984590 180187385 /nfs/dbraw/zinc/18/73/85/180187385.db2.gz NQXVUVGHICPMRV-UHFFFAOYSA-N 0 0 232.247 0.020 10 0 BCAERN Cc1nccc(C[NH2+]C[C@@H](C)C(=O)[O-])n1 ZINC000038037911 180189201 /nfs/dbraw/zinc/18/92/01/180189201.db2.gz YXZSDPFSXRIOQK-SSDOTTSWSA-N 0 0 209.249 0.595 10 0 BCAERN CNC(=O)c1cc(Br)c(C=O)n1C ZINC000072863987 350232770 /nfs/dbraw/zinc/23/27/70/350232770.db2.gz AVJOERZUFICYKJ-UHFFFAOYSA-N 0 0 245.076 0.960 10 0 BCAERN O=C(NC1CCC(=O)CC1)[C@@H]1CCC(=O)O1 ZINC000222931556 350256411 /nfs/dbraw/zinc/25/64/11/350256411.db2.gz OPMJVVCYBWNSRE-VIFPVBQESA-N 0 0 225.244 0.320 10 0 BCAERN COC(=O)[C@H](N)Cc1ccccc1OC ZINC000034061775 350253061 /nfs/dbraw/zinc/25/30/61/350253061.db2.gz PZFPLOLENVKUCA-SECBINFHSA-N 0 0 209.245 0.738 10 0 BCAERN CNC(=O)c1cc(C)ccc1N1CC[NH2+]CC1 ZINC000223015152 350263300 /nfs/dbraw/zinc/26/33/00/350263300.db2.gz CRWIIIYOCOMAOR-UHFFFAOYSA-N 0 0 233.315 0.764 10 0 BCAERN CC(C)([C@@H]1CCCOC1)S(N)(=O)=O ZINC000725261414 538087296 /nfs/dbraw/zinc/08/72/96/538087296.db2.gz KEPSCYUECRNWMR-SSDOTTSWSA-N 0 0 207.295 0.480 10 0 BCAERN Cc1nccn1CCSC[C@@H](O)CO ZINC000086660257 180261550 /nfs/dbraw/zinc/26/15/50/180261550.db2.gz CZOSJBPPACLMBQ-VIFPVBQESA-N 0 0 216.306 0.278 10 0 BCAERN COC(=O)C(=O)c1c[nH]c2cnccc21 ZINC000034534995 350267064 /nfs/dbraw/zinc/26/70/64/350267064.db2.gz VCJJWOALTIARTF-UHFFFAOYSA-N 0 0 204.185 0.919 10 0 BCAERN CCc1nsc(N(C)C[C@@H](O)COC)n1 ZINC000083671563 350285595 /nfs/dbraw/zinc/28/55/95/350285595.db2.gz INEOBJJHEMQBNB-SSDOTTSWSA-N 0 0 231.321 0.544 10 0 BCAERN Cc1ncn(CCn2cc(N)cn2)c1C ZINC000051925983 180287837 /nfs/dbraw/zinc/28/78/37/180287837.db2.gz MPFATXMVPVKGGA-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN NC(=S)Cn1cc(Br)cn1 ZINC000038054346 350301010 /nfs/dbraw/zinc/30/10/10/350301010.db2.gz SLODGVHHKVLJQK-UHFFFAOYSA-N 0 0 220.095 0.932 10 0 BCAERN C[C@@H]1CN([C@H]2CCS(=O)(=O)C2)CCC1=O ZINC000251855212 362953767 /nfs/dbraw/zinc/95/37/67/362953767.db2.gz RXEWQVCOQKVRSM-BDAKNGLRSA-N 0 0 231.317 0.084 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1cn[nH]c1 ZINC000037912469 350290521 /nfs/dbraw/zinc/29/05/21/350290521.db2.gz ACSOXYKCNCJSEK-SSDOTTSWSA-N 0 0 215.278 0.583 10 0 BCAERN CN(C)S(=O)(=O)c1cc(F)ccc1N ZINC000037929009 350292004 /nfs/dbraw/zinc/29/20/04/350292004.db2.gz MXUCCKVUQZRFTK-UHFFFAOYSA-N 0 0 218.253 0.658 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(N)=O ZINC000040442759 350363874 /nfs/dbraw/zinc/36/38/74/350363874.db2.gz SQGNCVVKJIZGLC-BQBZGAKWSA-N 0 0 232.255 0.819 10 0 BCAERN Cc1nn(-c2nccn(C3CC3)c2=O)c(C)c1N ZINC000061769882 180331670 /nfs/dbraw/zinc/33/16/70/180331670.db2.gz BBATZBZFGKVHGW-UHFFFAOYSA-N 0 0 245.286 0.963 10 0 BCAERN O=C(CC1CCC1)N1CCO[C@H](CO)C1 ZINC000225972623 350392693 /nfs/dbraw/zinc/39/26/93/350392693.db2.gz RRXZLHWINBBGDY-JTQLQIEISA-N 0 0 213.277 0.396 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])COCc2ccccc21 ZINC000226015604 350396168 /nfs/dbraw/zinc/39/61/68/350396168.db2.gz MGKGOQAOJNCIAG-NSHDSACASA-N 0 0 207.229 0.716 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1C[C@@H](C)N(C)C1 ZINC000226164344 350404320 /nfs/dbraw/zinc/40/43/20/350404320.db2.gz FWUGDOULLSYMGP-IWSPIJDZSA-N 0 0 200.282 0.484 10 0 BCAERN Cc1nn(C)c(N2CCC[C@H](O)C2)c1C[NH3+] ZINC000042469549 180354294 /nfs/dbraw/zinc/35/42/94/180354294.db2.gz JEVQXZPPHFXLCN-VIFPVBQESA-N 0 0 224.308 0.148 10 0 BCAERN Cc1nn(C)c(N2CCCO[C@@H](C)C2)c1N ZINC000061916813 180354383 /nfs/dbraw/zinc/35/43/83/180354383.db2.gz YRORZNQDRLVGEL-QMMMGPOBSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H](O)C2)c1C[NH3+] ZINC000042469551 180355428 /nfs/dbraw/zinc/35/54/28/180355428.db2.gz JEVQXZPPHFXLCN-SECBINFHSA-N 0 0 224.308 0.148 10 0 BCAERN Cc1nn(C)c(N2CCC[C@H](C(N)=O)C2)c1N ZINC000036748926 180355443 /nfs/dbraw/zinc/35/54/43/180355443.db2.gz NQWQAIICKRTNEE-QMMMGPOBSA-N 0 0 237.307 0.012 10 0 BCAERN Cc1nn(C)c(N2CCCO[C@@H](C)C2)c1C[NH3+] ZINC000061920052 180355569 /nfs/dbraw/zinc/35/55/69/180355569.db2.gz WQHZDYRWPZATPX-VIFPVBQESA-N 0 0 238.335 0.802 10 0 BCAERN Cc1nn(CC(=O)N[C@H]2C[C@H]2C)c(C)c1N ZINC000052268259 180385405 /nfs/dbraw/zinc/38/54/05/180385405.db2.gz WOMUJXXLANLGHG-MUWHJKNJSA-N 0 0 222.292 0.607 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@H]1C[C@H]1C(=O)[O-])C2 ZINC000725265733 538093820 /nfs/dbraw/zinc/09/38/20/538093820.db2.gz YAMMGDRFUBUAKT-CVPUBMOQSA-N 0 0 238.287 0.045 10 0 BCAERN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(N)c1C ZINC000045628374 180393341 /nfs/dbraw/zinc/39/33/41/180393341.db2.gz DTXINSGIYVBDDE-JTQLQIEISA-N 0 0 243.332 0.616 10 0 BCAERN CCOC(=O)[C@@H](C)N1CCn2ccnc2C1 ZINC000060394366 350500743 /nfs/dbraw/zinc/50/07/43/350500743.db2.gz UBWAJZAFONNGDG-SECBINFHSA-N 0 0 223.276 0.650 10 0 BCAERN COC(=O)CCN1CCn2ccnc2C1 ZINC000060394385 350500854 /nfs/dbraw/zinc/50/08/54/350500854.db2.gz MEIGQCDSDHNPEA-UHFFFAOYSA-N 0 0 209.249 0.262 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@H](C)[C@@H](CC)N1 ZINC000227584093 350501576 /nfs/dbraw/zinc/50/15/76/350501576.db2.gz AKJDTBQCINBIDD-IWSPIJDZSA-N 0 0 205.323 0.950 10 0 BCAERN Cc1nn(CCN2CCOCC2)c(C)c1N ZINC000019869495 180389802 /nfs/dbraw/zinc/38/98/02/180389802.db2.gz WELKAXSMQVWNMR-UHFFFAOYSA-N 0 0 224.308 0.414 10 0 BCAERN CC(C)(C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000606276057 490562062 /nfs/dbraw/zinc/56/20/62/490562062.db2.gz ZOVUBPAMJITBKS-JGVFFNPUSA-N 0 0 201.266 0.299 10 0 BCAERN Cc1nnc(C)n1NC(=O)c1ccccc1N ZINC000058836315 180399619 /nfs/dbraw/zinc/39/96/19/180399619.db2.gz OUQXBAMATPPLED-UHFFFAOYSA-N 0 0 231.259 0.861 10 0 BCAERN CN[C@H](C(=O)OC)[C@@H](C)n1cc(Cl)cn1 ZINC000710776752 538095392 /nfs/dbraw/zinc/09/53/92/538095392.db2.gz YLFSVKXOHGHEDI-SVRRBLITSA-N 0 0 231.683 0.859 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1C[C@]12CCOC2 ZINC000725266552 538094704 /nfs/dbraw/zinc/09/47/04/538094704.db2.gz NODGXNLRTQCVDS-HQJQHLMTSA-N 0 0 237.259 0.875 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H](C)n1cncn1 ZINC000725266523 538095410 /nfs/dbraw/zinc/09/54/10/538095410.db2.gz ITEFZAIGKAYOLC-ZCFIWIBFSA-N 0 0 236.235 0.182 10 0 BCAERN CCc1nccn1[C@H](C)[C@H](N)C(=O)OC ZINC000710776761 538095615 /nfs/dbraw/zinc/09/56/15/538095615.db2.gz YNBLAKSDWSXXSB-APPZFPTMSA-N 0 0 211.265 0.507 10 0 BCAERN CC(C)(C)[N@@H+]1CCO[C@@H](c2nnn[n-]2)CC1 ZINC000616594148 350592151 /nfs/dbraw/zinc/59/21/51/350592151.db2.gz CQTQBXMMAVDJKU-MRVPVSSYSA-N 0 0 225.296 0.762 10 0 BCAERN Cc1nnc(NCC(N)=O)c2ccccc12 ZINC000035121704 180432590 /nfs/dbraw/zinc/43/25/90/180432590.db2.gz FPRPSTXASFVTIA-UHFFFAOYSA-N 0 0 216.244 0.835 10 0 BCAERN CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH2+]CC1 ZINC000725267288 538097402 /nfs/dbraw/zinc/09/74/02/538097402.db2.gz XVVIJKPZVXBDLV-SKDRFNHKSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000251867993 362972787 /nfs/dbraw/zinc/97/27/87/362972787.db2.gz TUGNMEZPOCBNKI-XSPKLOCKSA-N 0 0 201.266 0.408 10 0 BCAERN COC(=O)Cn1c2ccncc2nc1N(C)C ZINC000725267072 538096950 /nfs/dbraw/zinc/09/69/50/538096950.db2.gz GIZWXNPYACTDGW-UHFFFAOYSA-N 0 0 234.259 0.670 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ccncn2)C1 ZINC000616596921 350638223 /nfs/dbraw/zinc/63/82/23/350638223.db2.gz DZKOJZVRWMSWAU-VIFPVBQESA-N 0 0 237.259 0.659 10 0 BCAERN CC(C)(C)[N@@H+]1CCCOC[C@H]1C(=O)[O-] ZINC000616597332 350649277 /nfs/dbraw/zinc/64/92/77/350649277.db2.gz PJIODYRSDVYEGQ-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN NS(=O)(=O)N1c2ccccc2CC[C@@H]1CO ZINC000616596382 350633061 /nfs/dbraw/zinc/63/30/61/350633061.db2.gz YBTIZVRGXGZHHP-SECBINFHSA-N 0 0 242.300 0.004 10 0 BCAERN CC(C)(C)[N@@H+]1CCCOC[C@H]1c1nnn[n-]1 ZINC000616596585 350633731 /nfs/dbraw/zinc/63/37/31/350633731.db2.gz CFCCMYGEFBZATN-QMMMGPOBSA-N 0 0 225.296 0.762 10 0 BCAERN COC[C@H](O)CNc1ccc(SC)nn1 ZINC000301301386 490675895 /nfs/dbraw/zinc/67/58/95/490675895.db2.gz VFACPURIWYZSMO-SSDOTTSWSA-N 0 0 229.305 0.618 10 0 BCAERN OCCN1CCCO[C@@H](c2ncccn2)C1 ZINC000616598468 350672490 /nfs/dbraw/zinc/67/24/90/350672490.db2.gz LQJGAYPJEKWLGB-SNVBAGLBSA-N 0 0 223.276 0.232 10 0 BCAERN CC(C)N1CCOCC[C@@H]1c1nc[nH]n1 ZINC000616598157 350657528 /nfs/dbraw/zinc/65/75/28/350657528.db2.gz HIMZAAGLFLZOCG-SECBINFHSA-N 0 0 210.281 0.977 10 0 BCAERN Cc1noc(CCC(=O)NCCCCO)n1 ZINC000193290720 180480001 /nfs/dbraw/zinc/48/00/01/180480001.db2.gz NCFDDBOJEMTLRD-UHFFFAOYSA-N 0 0 227.264 0.199 10 0 BCAERN OCCN1CCOCC[C@H]1c1cocn1 ZINC000616599029 350703462 /nfs/dbraw/zinc/70/34/62/350703462.db2.gz VVEJVUZPUPPPNJ-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN CO[C@H]1CCC[C@@H]1NC(=O)C(C)(C)O ZINC000234896367 350706252 /nfs/dbraw/zinc/70/62/52/350706252.db2.gz SKEMXJZJVFCZLL-YUMQZZPRSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000384963683 350683177 /nfs/dbraw/zinc/68/31/77/350683177.db2.gz HQKRNGTYBBVJJJ-YTWAJWBKSA-N 0 0 227.304 0.783 10 0 BCAERN CCOC(=O)CCC(=O)N1CCC[C@H](O)[C@H]1C ZINC000384975825 350689812 /nfs/dbraw/zinc/68/98/12/350689812.db2.gz YNHIUJIYWBDWTE-ZJUUUORDSA-N 0 0 243.303 0.702 10 0 BCAERN CO[C@]1(C(=O)N[C@H](CO)C2CCC2)CCOC1 ZINC000617311402 350721700 /nfs/dbraw/zinc/72/17/00/350721700.db2.gz CAHTTXBCEFPGND-ZYHUDNBSSA-N 0 0 243.303 0.069 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CO)C1CCC1 ZINC000617315379 350724940 /nfs/dbraw/zinc/72/49/40/350724940.db2.gz RXGIFOSWEZCGNF-MIMYLULJSA-N 0 0 227.304 0.689 10 0 BCAERN Nc1nnc(-c2ccoc2Br)n1N ZINC000236383506 350735853 /nfs/dbraw/zinc/73/58/53/350735853.db2.gz GLUTUSSONPAGLK-UHFFFAOYSA-N 0 0 244.052 0.597 10 0 BCAERN Cn1cc(C(=O)c2cccc(N)c2)nn1 ZINC000306673674 350818534 /nfs/dbraw/zinc/81/85/34/350818534.db2.gz OFDXQCZZYVJONI-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN CCN1C(=O)CO[C@@H](C(N)=O)[C@H]1c1ccccc1 ZINC000238854243 350775376 /nfs/dbraw/zinc/77/53/76/350775376.db2.gz NBILJQGMAXBBCA-VXGBXAGGSA-N 0 0 248.282 0.460 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCN[C@@H](F)C1 ZINC000616601892 350786922 /nfs/dbraw/zinc/78/69/22/350786922.db2.gz JCRBKGULSOXRKV-SNVBAGLBSA-N 0 0 244.291 0.576 10 0 BCAERN CC(=O)N1CCCCC[C@@H]1S(C)(=O)=O ZINC000616604154 350792607 /nfs/dbraw/zinc/79/26/07/350792607.db2.gz BCYNKWXYSFUTRM-VIFPVBQESA-N 0 0 219.306 0.780 10 0 BCAERN Nc1cccc([C@H]2CCCN2S(N)(=O)=O)n1 ZINC000616606473 350798127 /nfs/dbraw/zinc/79/81/27/350798127.db2.gz DDNPMXBJKUPFAL-MRVPVSSYSA-N 0 0 242.304 0.004 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1cnco1 ZINC000616606710 350798205 /nfs/dbraw/zinc/79/82/05/350798205.db2.gz IOOZDEIOPZPCLZ-ZCFIWIBFSA-N 0 0 217.250 0.015 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1ccon1 ZINC000616609723 350803696 /nfs/dbraw/zinc/80/36/96/350803696.db2.gz FPSCRJMUBZWZQS-ZETCQYMHSA-N 0 0 217.250 0.015 10 0 BCAERN Nc1cccc([C@@H]2CCCN2S(N)(=O)=O)c1 ZINC000616609697 350803848 /nfs/dbraw/zinc/80/38/48/350803848.db2.gz DZQDITZIVNICJC-JTQLQIEISA-N 0 0 241.316 0.609 10 0 BCAERN NC(=O)N1CC[C@@H](c2cccnc2N)C1 ZINC000616611549 350809426 /nfs/dbraw/zinc/80/94/26/350809426.db2.gz GVGFSOZQXYTQDN-SSDOTTSWSA-N 0 0 206.249 0.532 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ncccn2)C1 ZINC000616611125 350809816 /nfs/dbraw/zinc/80/98/16/350809816.db2.gz NLIKHZMMFLPFPK-QMMMGPOBSA-N 0 0 227.289 0.226 10 0 BCAERN C[C@@H](Sc1nnnn1C)C(C)(C)O ZINC000306677274 350831180 /nfs/dbraw/zinc/83/11/80/350831180.db2.gz YJJBFDWZUOKFFI-RXMQYKEDSA-N 0 0 202.283 0.462 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@@H](F)[C@H]2C1 ZINC000306677460 350831249 /nfs/dbraw/zinc/83/12/49/350831249.db2.gz YXXCBJUBKHDVQH-BIIVOSGPSA-N 0 0 207.270 0.626 10 0 BCAERN CCOCCO[C@H](C)C(=O)N[C@H]1C[C@H]1C ZINC000246234483 350834160 /nfs/dbraw/zinc/83/41/60/350834160.db2.gz UXDKKRBHLZQZHG-BBBLOLIVSA-N 0 0 215.293 0.953 10 0 BCAERN CCOC(=O)C[C@@H](C)CNC(=O)[C@@H](C)COC ZINC000089991838 362984889 /nfs/dbraw/zinc/98/48/89/362984889.db2.gz QLZKXQNHARKHIL-ZJUUUORDSA-N 0 0 245.319 0.974 10 0 BCAERN Cc1ncc(N2C(=S)N=NC2N)cn1 ZINC000306681996 350838910 /nfs/dbraw/zinc/83/89/10/350838910.db2.gz PPBABXKYELIDEP-UHFFFAOYSA-N 0 0 208.250 0.237 10 0 BCAERN CCNC(=O)Cn1ncc(Br)c1N ZINC000306701264 350850342 /nfs/dbraw/zinc/85/03/42/350850342.db2.gz GOITZXUAGUTNTH-UHFFFAOYSA-N 0 0 247.096 0.364 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccncc1 ZINC000616615937 350852670 /nfs/dbraw/zinc/85/26/70/350852670.db2.gz YLFWYUWXAPCKGJ-SNVBAGLBSA-N 0 0 241.316 0.812 10 0 BCAERN CO[C@H]1COCC[C@@H]1N1CN=NC1=S ZINC000306707586 350854695 /nfs/dbraw/zinc/85/46/95/350854695.db2.gz NCDKUVHJTCREQG-BQBZGAKWSA-N 0 0 215.278 0.543 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cnoc2)C1 ZINC000616618369 350900396 /nfs/dbraw/zinc/90/03/96/350900396.db2.gz UILZLHJAERMZNL-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@H]2CCC[C@H]2N1 ZINC000251929539 350906654 /nfs/dbraw/zinc/90/66/54/350906654.db2.gz ZCXZGPLEOACROX-HLTSFMKQSA-N 0 0 203.307 0.704 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@](C)(O)C(=O)[O-])[C@@H](C)C1 ZINC000252170657 350909271 /nfs/dbraw/zinc/90/92/71/350909271.db2.gz NWGPKRXZEMOEHO-YWVKMMECSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@@H](N)C(=O)OC1C[C@H](C)O[C@@H](C)C1 ZINC000159582899 350909615 /nfs/dbraw/zinc/90/96/15/350909615.db2.gz LPVCTNMJBSFXET-BIIVOSGPSA-N 0 0 201.266 0.833 10 0 BCAERN C[C@@H](N)C(=O)OC1C[C@@H](C)O[C@H](C)C1 ZINC000159583021 350909710 /nfs/dbraw/zinc/90/97/10/350909710.db2.gz LPVCTNMJBSFXET-BWZBUEFSSA-N 0 0 201.266 0.833 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ncccn1 ZINC000616618650 350921764 /nfs/dbraw/zinc/92/17/64/350921764.db2.gz HDPNYDCVNMLHQS-QMMMGPOBSA-N 0 0 242.304 0.207 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccncn1 ZINC000616618643 350921907 /nfs/dbraw/zinc/92/19/07/350921907.db2.gz GPPFNDXGZDVRRQ-VIFPVBQESA-N 0 0 242.304 0.207 10 0 BCAERN O=C1C[C@@H](O)CN1[C@H]1CCC(F)(F)C1 ZINC000306719920 350880210 /nfs/dbraw/zinc/88/02/10/350880210.db2.gz YTWCPWXZLUALBJ-NKWVEPMBSA-N 0 0 205.204 0.767 10 0 BCAERN O[C@H]1CON(c2ncc(F)cc2F)C1 ZINC000306719207 350880247 /nfs/dbraw/zinc/88/02/47/350880247.db2.gz XMEAIBIDXMXCHE-ZCFIWIBFSA-N 0 0 202.160 0.472 10 0 BCAERN O=C1C[C@H](O)CN1[C@H]1CCC(F)(F)C1 ZINC000306719919 350880571 /nfs/dbraw/zinc/88/05/71/350880571.db2.gz YTWCPWXZLUALBJ-BQBZGAKWSA-N 0 0 205.204 0.767 10 0 BCAERN CCOC(=O)[C@]1(O)C[C@@H](C)O[C@@H](C)C1 ZINC000250714081 350885521 /nfs/dbraw/zinc/88/55/21/350885521.db2.gz ZPGJGKSFVIULQM-MBTKJCJQSA-N 0 0 202.250 0.868 10 0 BCAERN CCNc1nc(N)c(C(=O)NC)s1 ZINC000128908511 350888757 /nfs/dbraw/zinc/88/87/57/350888757.db2.gz KMMXHRUIMQBUCX-UHFFFAOYSA-N 0 0 200.267 0.517 10 0 BCAERN O[C@H](CNc1ncns1)[C@@H]1CCOC1 ZINC000306723878 350890968 /nfs/dbraw/zinc/89/09/68/350890968.db2.gz HRUSZJZZQQZLOL-RNFRBKRXSA-N 0 0 215.278 0.347 10 0 BCAERN Cn1ncc(-c2nnc(Cl)s2)n1 ZINC000306723223 350892236 /nfs/dbraw/zinc/89/22/36/350892236.db2.gz RDKDTZNFRSSFJO-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cncnc2)C1 ZINC000616618323 350894954 /nfs/dbraw/zinc/89/49/54/350894954.db2.gz RMYCLFAKIOLUNU-VIFPVBQESA-N 0 0 241.316 0.616 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)[C@H]2O ZINC000306758275 350963441 /nfs/dbraw/zinc/96/34/41/350963441.db2.gz UGUKOAKUOOGHRT-CIUDSAMLSA-N 0 0 229.276 0.613 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1ncn(C)c1Cl ZINC000052288764 350976289 /nfs/dbraw/zinc/97/62/89/350976289.db2.gz WUTMAEGAOYHEOA-RITPCOANSA-N 0 0 249.723 0.760 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@H]1C[C@@H]1C ZINC000052298354 350981554 /nfs/dbraw/zinc/98/15/54/350981554.db2.gz BPJMFWPJDKSMGS-FSPLSTOPSA-N 0 0 215.278 0.405 10 0 BCAERN Cc1cc(N2CC(O)C2)c(C(=O)[O-])c[nH+]1 ZINC000306765170 351001246 /nfs/dbraw/zinc/00/12/46/351001246.db2.gz IAHAJCDKDQDIBT-UHFFFAOYSA-N 0 0 208.217 0.269 10 0 BCAERN Cn1ncc(N2CCC2)c(Br)c1=O ZINC000306769048 351001296 /nfs/dbraw/zinc/00/12/96/351001296.db2.gz ZYTVDKRLSFWIOI-UHFFFAOYSA-N 0 0 244.092 0.753 10 0 BCAERN O=[N+]([O-])c1sccc1N1CCO[C@H](CO)C1 ZINC000382676496 350943628 /nfs/dbraw/zinc/94/36/28/350943628.db2.gz YXGOJUUOVRYVSO-ZETCQYMHSA-N 0 0 244.272 0.854 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ncco2)C1 ZINC000616620699 350945335 /nfs/dbraw/zinc/94/53/35/350945335.db2.gz SAKKWAHQCNBOJB-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN CO[C@H]1COCC[C@@]1(O)C1=COCC1 ZINC000306774638 351016099 /nfs/dbraw/zinc/01/60/99/351016099.db2.gz WASHDOIIKBLQAN-VHSXEESVSA-N 0 0 200.234 0.457 10 0 BCAERN Cc1nc(NC(C)(CO)CO)sc1C ZINC000129269997 351022831 /nfs/dbraw/zinc/02/28/31/351022831.db2.gz GQPNAHZYUKHIDV-UHFFFAOYSA-N 0 0 216.306 0.915 10 0 BCAERN C[C@H]1NC(=O)Oc2cn(-c3ccncn3)nc21 ZINC000725268212 538099985 /nfs/dbraw/zinc/09/99/85/538099985.db2.gz MPXNWXVUFIUSOJ-ZCFIWIBFSA-N 0 0 231.215 0.825 10 0 BCAERN CCn1c(C)nnc1CN(CCCO)C1CC1 ZINC000607153712 351030851 /nfs/dbraw/zinc/03/08/51/351030851.db2.gz XDKXCJGOYOWOLT-UHFFFAOYSA-N 0 0 238.335 0.953 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ccno2)C1 ZINC000616621350 351035538 /nfs/dbraw/zinc/03/55/38/351035538.db2.gz PJDBTGICLUUFFS-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@](C)(O)CSC ZINC000151060303 351048221 /nfs/dbraw/zinc/04/82/21/351048221.db2.gz QUMLBLWRUOCJFC-PSASIEDQSA-N 0 0 235.349 0.499 10 0 BCAERN O=C([O-])[C@H]1CSC[C@@H](C2CCC2)[NH2+]1 ZINC000306806256 351057460 /nfs/dbraw/zinc/05/74/60/351057460.db2.gz JDIGIGUXWXGVGB-JGVFFNPUSA-N 0 0 201.291 0.945 10 0 BCAERN CNC1=N[C@@H](CC(C)(C)SC)C(=O)N1 ZINC000306808261 351060319 /nfs/dbraw/zinc/06/03/19/351060319.db2.gz OLSDODNJEMXGGP-LURJTMIESA-N 0 0 215.322 0.592 10 0 BCAERN C[S@@](=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000306808772 351063005 /nfs/dbraw/zinc/06/30/05/351063005.db2.gz PZYAQLLZHLSKOT-VPROBKIXSA-N 0 0 217.212 0.279 10 0 BCAERN CC(C)[S@](=O)N[C@H]1CC[C@H](O)CC1 ZINC000306810163 351064911 /nfs/dbraw/zinc/06/49/11/351064911.db2.gz SXYCFFAFXQYDDZ-RVBZMBCESA-N 0 0 205.323 0.952 10 0 BCAERN Nc1ncc([C@H](O)[C@H]2CCCO2)s1 ZINC000159865139 351015151 /nfs/dbraw/zinc/01/51/51/351015151.db2.gz HMGCZUHUGITSPV-IYSWYEEDSA-N 0 0 200.263 0.938 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](n2ccnc2)CC1 ZINC000616630308 351102422 /nfs/dbraw/zinc/10/24/22/351102422.db2.gz UYFXKTKJPAQYCJ-SECBINFHSA-N 0 0 244.320 0.114 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](n2ccnc2)CC1 ZINC000616631178 351104585 /nfs/dbraw/zinc/10/45/85/351104585.db2.gz UYFXKTKJPAQYCJ-VIFPVBQESA-N 0 0 244.320 0.114 10 0 BCAERN COC(=O)N1CCN[C@H](c2cn[nH]c2)C1 ZINC000616631652 351106381 /nfs/dbraw/zinc/10/63/81/351106381.db2.gz DOSPAMVQLDKFSY-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2c[nH]cn2)CC1 ZINC000616627049 351107621 /nfs/dbraw/zinc/10/76/21/351107621.db2.gz DEYVEVWDWDULIL-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN NC(=O)N1CCCC[C@H](c2nnc[nH]2)C1 ZINC000616627078 351107855 /nfs/dbraw/zinc/10/78/55/351107855.db2.gz GMHSBBUFIFWRNN-ZETCQYMHSA-N 0 0 209.253 0.453 10 0 BCAERN NC(=O)N1CCC[C@@H](n2cccn2)CC1 ZINC000616627213 351108060 /nfs/dbraw/zinc/10/80/60/351108060.db2.gz GEWKNWOQKUIHPR-SECBINFHSA-N 0 0 208.265 0.989 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccccc2N)C1 ZINC000616632408 351110969 /nfs/dbraw/zinc/11/09/69/351110969.db2.gz OHIHWLDAPUTOAY-NSHDSACASA-N 0 0 235.287 0.982 10 0 BCAERN COC(=O)N1CCN[C@H](c2c[nH]cn2)C1 ZINC000616632374 351111018 /nfs/dbraw/zinc/11/10/18/351111018.db2.gz NMBRWYIUFBVCQI-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN CC(C)(C)N1CCN[C@H](S(C)(=O)=O)C1 ZINC000616632607 351111976 /nfs/dbraw/zinc/11/19/76/351111976.db2.gz NLPVWHUBNPGGGM-MRVPVSSYSA-N 0 0 220.338 0.061 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ccon2)C1 ZINC000616632707 351112693 /nfs/dbraw/zinc/11/26/93/351112693.db2.gz OSQRDFREXQTKLM-VIFPVBQESA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ccnnc2)C1 ZINC000616632532 351112834 /nfs/dbraw/zinc/11/28/34/351112834.db2.gz LGCBFQHWVKWOMW-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCN[C@@H](C(C)=O)C1 ZINC000616633366 351115078 /nfs/dbraw/zinc/11/50/78/351115078.db2.gz RTXRACYUIPOORW-MRVPVSSYSA-N 0 0 200.238 0.006 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cccc(N)n1 ZINC000616633599 351115556 /nfs/dbraw/zinc/11/55/56/351115556.db2.gz NUEOCQVGVVGXCT-SECBINFHSA-N 0 0 241.316 0.760 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccccc2CO)C1 ZINC000616635813 351121267 /nfs/dbraw/zinc/12/12/67/351121267.db2.gz SSRLWMAPMAOKBR-ZDUSSCGKSA-N 0 0 234.299 0.672 10 0 BCAERN Cc1cnn(C)c1C(=O)[C@H]1CSCCN1 ZINC000306810783 351078841 /nfs/dbraw/zinc/07/88/41/351078841.db2.gz VFXYTIRQDOXZAU-MRVPVSSYSA-N 0 0 225.317 0.616 10 0 BCAERN CC(=O)N1CCCCC[C@H]1S(N)(=O)=O ZINC000616622301 351086056 /nfs/dbraw/zinc/08/60/56/351086056.db2.gz BERBZCIOZDRCHQ-MRVPVSSYSA-N 0 0 220.294 0.024 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cnno1 ZINC000616623938 351090311 /nfs/dbraw/zinc/09/03/11/351090311.db2.gz PKJRNIXJGAJSQF-ZETCQYMHSA-N 0 0 246.292 0.190 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@@H]1c1conn1 ZINC000616624801 351092591 /nfs/dbraw/zinc/09/25/91/351092591.db2.gz JUHKAXCKYIXWMX-SECBINFHSA-N 0 0 245.304 0.946 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cocn1 ZINC000616625545 351093622 /nfs/dbraw/zinc/09/36/22/351093622.db2.gz QGVIVUWIDZYJMS-SECBINFHSA-N 0 0 245.304 0.795 10 0 BCAERN CO[C@H]1CCCCCN1S(N)(=O)=O ZINC000616625607 351093732 /nfs/dbraw/zinc/09/37/32/351093732.db2.gz UDSWOHNKZHJLBC-ZETCQYMHSA-N 0 0 208.283 0.038 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ncc[nH]2)CC1 ZINC000616628001 351096620 /nfs/dbraw/zinc/09/66/20/351096620.db2.gz MRYYDFLOCHQOCJ-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN CO[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000616628746 351099090 /nfs/dbraw/zinc/09/90/90/351099090.db2.gz CVEMGEBKIZSSOF-QMMMGPOBSA-N 0 0 216.281 0.799 10 0 BCAERN COC(=O)N1CCC[C@H](C(N)=O)CC1 ZINC000616629173 351100390 /nfs/dbraw/zinc/10/03/90/351100390.db2.gz MGDVFBCZPVJFQP-ZETCQYMHSA-N 0 0 200.238 0.340 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2ncco2)C1 ZINC000616654891 351192060 /nfs/dbraw/zinc/19/20/60/351192060.db2.gz LHFSTGRVYWRZBE-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CN1CCOC[C@H]1c1ccccc1C(N)=O ZINC000616641628 351149276 /nfs/dbraw/zinc/14/92/76/351149276.db2.gz LRVYGKGXRAEDEE-NSHDSACASA-N 0 0 220.272 0.789 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1cccnc1N ZINC000616641848 351151982 /nfs/dbraw/zinc/15/19/82/351151982.db2.gz OKOQOGSIPNVOEM-MRVPVSSYSA-N 0 0 222.248 0.116 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccccn1 ZINC000616641903 351152408 /nfs/dbraw/zinc/15/24/08/351152408.db2.gz QRCVQYKGHFLJIU-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1cccc(CO)c1 ZINC000616641858 351152487 /nfs/dbraw/zinc/15/24/87/351152487.db2.gz OYVFJWFRQZGROJ-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1cccc(N)n1 ZINC000616642361 351152901 /nfs/dbraw/zinc/15/29/01/351152901.db2.gz ZFJSGTSGXKGEFF-MRVPVSSYSA-N 0 0 222.248 0.116 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1cocn1 ZINC000616642369 351153037 /nfs/dbraw/zinc/15/30/37/351153037.db2.gz ZIWXSBUINIPUIX-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccccn1 ZINC000616642611 351153682 /nfs/dbraw/zinc/15/36/82/351153682.db2.gz QRCVQYKGHFLJIU-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1cccnn1 ZINC000616642761 351154445 /nfs/dbraw/zinc/15/44/45/351154445.db2.gz UYSPPNFPZGMSSF-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1OC(F)(F)F ZINC000616642743 351154625 /nfs/dbraw/zinc/15/46/25/351154625.db2.gz UFKXHLNLKPAVJH-RXMQYKEDSA-N 0 0 249.210 0.141 10 0 BCAERN COC(=O)N1CCO[C@H](c2ncc[nH]2)C1 ZINC000616643108 351155062 /nfs/dbraw/zinc/15/50/62/351155062.db2.gz BCJAUJISYSRUQA-ZETCQYMHSA-N 0 0 211.221 0.549 10 0 BCAERN COC(=O)N1CCO[C@H](c2cocn2)C1 ZINC000616643138 351155566 /nfs/dbraw/zinc/15/55/66/351155566.db2.gz CHHMWFABHFQWFC-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCO[C@H](c2cccnn2)C1 ZINC000616643403 351156006 /nfs/dbraw/zinc/15/60/06/351156006.db2.gz KSCKDLQCGFZQNU-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)N1CCO[C@H](c2cc[nH]n2)C1 ZINC000616643205 351156320 /nfs/dbraw/zinc/15/63/20/351156320.db2.gz DXBVZCGKCFLMOX-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccncn2)C1 ZINC000616655396 351192858 /nfs/dbraw/zinc/19/28/58/351192858.db2.gz YNOMJMCFVPDPJJ-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN O=C(c1ccccc1)n1c(=O)cc[nH]c1=O ZINC000003111560 351160156 /nfs/dbraw/zinc/16/01/56/351160156.db2.gz RJAJHSYADHZMNA-UHFFFAOYSA-N 0 0 216.196 0.637 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccccc2N)C1 ZINC000616643980 351160673 /nfs/dbraw/zinc/16/06/73/351160673.db2.gz MQYYBDDXNGCPBW-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN CC(C)N1CCCOC[C@H]1S(C)(=O)=O ZINC000616644578 351161438 /nfs/dbraw/zinc/16/14/38/351161438.db2.gz FQGITLVCXUEABK-SECBINFHSA-N 0 0 221.322 0.488 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccccn2)C1 ZINC000616644531 351161537 /nfs/dbraw/zinc/16/15/37/351161537.db2.gz ZGFFRXRQLVAFHQ-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN CC(C)(C)OC(=O)N1CCCOC[C@H]1C(N)=O ZINC000616646988 351164139 /nfs/dbraw/zinc/16/41/39/351164139.db2.gz HRMQVPSDHNXSFH-QMMMGPOBSA-N 0 0 244.291 0.498 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ccon1 ZINC000616647323 351164846 /nfs/dbraw/zinc/16/48/46/351164846.db2.gz YGHLKZXHUUYIKZ-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1ncc[nH]1 ZINC000616647337 351165028 /nfs/dbraw/zinc/16/50/28/351165028.db2.gz FJOKDEHJXAMNQT-QMMMGPOBSA-N 0 0 245.304 0.133 10 0 BCAERN OCCN1CCO[C@@H](Nc2ccccn2)C1 ZINC000616645183 351166877 /nfs/dbraw/zinc/16/68/77/351166877.db2.gz NUUQLAYPCWKTGU-LLVKDONJSA-N 0 0 223.276 0.144 10 0 BCAERN NC(=O)N1CCCO[C@@H](C(F)(F)F)C1 ZINC000616655443 351193485 /nfs/dbraw/zinc/19/34/85/351193485.db2.gz ZHIDAWHGNYMAMM-RXMQYKEDSA-N 0 0 212.171 0.718 10 0 BCAERN CCOC(=O)[C@H]1COCCCN1CC ZINC000616646073 351169690 /nfs/dbraw/zinc/16/96/90/351169690.db2.gz NODUHCQSCVZBJU-SECBINFHSA-N 0 0 201.266 0.660 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccc(CO)c2)C1 ZINC000616646390 351170577 /nfs/dbraw/zinc/17/05/77/351170577.db2.gz QSIQELLCDREVSX-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1CO ZINC000616649954 351172614 /nfs/dbraw/zinc/17/26/14/351172614.db2.gz RBWRYGRRSXVUSC-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccnnc2)C1 ZINC000616650251 351173707 /nfs/dbraw/zinc/17/37/07/351173707.db2.gz CEZKKPHNAZVHND-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cnco2)C1 ZINC000616647399 351174196 /nfs/dbraw/zinc/17/41/96/351174196.db2.gz WLYRIMVGECOPKA-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1c1cnno1 ZINC000616647645 351174436 /nfs/dbraw/zinc/17/44/36/351174436.db2.gz ONUWHFXIMAUEAV-MRVPVSSYSA-N 0 0 241.247 0.990 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1ccon1 ZINC000616648592 351176584 /nfs/dbraw/zinc/17/65/84/351176584.db2.gz PWVKWWDUWBGNJK-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN CC(C)[C@@H]1COCCCN1S(C)(=O)=O ZINC000616649299 351177624 /nfs/dbraw/zinc/17/76/24/351177624.db2.gz UMGHRJOCQCUIRB-VIFPVBQESA-N 0 0 221.322 0.693 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cnno1 ZINC000616649159 351177831 /nfs/dbraw/zinc/17/78/31/351177831.db2.gz RHPFVJXTCJXLFC-QMMMGPOBSA-N 0 0 211.221 0.380 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccnnc1 ZINC000616649319 351177969 /nfs/dbraw/zinc/17/79/69/351177969.db2.gz UWQWNJSECFSCHG-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccncn1 ZINC000616649707 351179839 /nfs/dbraw/zinc/17/98/39/351179839.db2.gz WLMKCCNYDIZNGF-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](CCO)C1 ZINC000616653132 351187318 /nfs/dbraw/zinc/18/73/18/351187318.db2.gz VEZQPTSMMGSZMA-VIFPVBQESA-N 0 0 217.265 0.616 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](C(=O)OC)C1 ZINC000616653237 351188830 /nfs/dbraw/zinc/18/88/30/351188830.db2.gz WLLWWXSSQURYID-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccncn2)C1 ZINC000616652107 351189805 /nfs/dbraw/zinc/18/98/05/351189805.db2.gz YNOMJMCFVPDPJJ-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccno2)C1 ZINC000616652083 351189896 /nfs/dbraw/zinc/18/98/96/351189896.db2.gz YHLBWWQCLJPIBA-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN Cc1ncc(C(=O)c2cnns2)n1C ZINC000306822275 351128673 /nfs/dbraw/zinc/12/86/73/351128673.db2.gz MXPFTMJRWHHAIL-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1conn1 ZINC000616636938 351130615 /nfs/dbraw/zinc/13/06/15/351130615.db2.gz GSPRFJNWARCVMR-MRVPVSSYSA-N 0 0 226.236 0.172 10 0 BCAERN CCN1C(=S)N=NC1c1cn(C)nn1 ZINC000306823595 351131556 /nfs/dbraw/zinc/13/15/56/351131556.db2.gz QTCQJOGKYQXSQW-UHFFFAOYSA-N 0 0 210.266 0.382 10 0 BCAERN OCCN1CCOC[C@@H]1OC(F)(F)F ZINC000616637046 351131563 /nfs/dbraw/zinc/13/15/63/351131563.db2.gz JXDVSNPJJMLDKI-LURJTMIESA-N 0 0 215.171 0.173 10 0 BCAERN COCCNc1cc(=O)c(Cl)nn1C ZINC000306824901 351133199 /nfs/dbraw/zinc/13/31/99/351133199.db2.gz VMRQYZKPPWAGMW-UHFFFAOYSA-N 0 0 217.656 0.492 10 0 BCAERN Cn1nc(Cl)c(=O)cc1NCCCO ZINC000306826219 351135576 /nfs/dbraw/zinc/13/55/76/351135576.db2.gz ZFFPJIXFDUJTLT-UHFFFAOYSA-N 0 0 217.656 0.228 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2cc[nH]n2)C1 ZINC000616654947 351191678 /nfs/dbraw/zinc/19/16/78/351191678.db2.gz MYGYCPSFQOHXPH-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN OCCN1CCOC[C@@H]1c1ccccn1 ZINC000616639065 351141309 /nfs/dbraw/zinc/14/13/09/351141309.db2.gz IYSGWISVFYOERL-LLVKDONJSA-N 0 0 208.261 0.447 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cnco1 ZINC000616638729 351141759 /nfs/dbraw/zinc/14/17/59/351141759.db2.gz FUWHYHSKENSAMY-SSDOTTSWSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccnnc1 ZINC000616639157 351142554 /nfs/dbraw/zinc/14/25/54/351142554.db2.gz MHYTUDJHGJWZOP-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN NS(=O)(=O)N1c2ccccc2CC[C@H]1F ZINC000616670573 351233272 /nfs/dbraw/zinc/23/32/72/351233272.db2.gz WOYHRKKMQMLWMF-VIFPVBQESA-N 0 0 230.264 0.938 10 0 BCAERN Clc1cc(NC[C@H]2COCCO2)ncn1 ZINC000048631312 180575849 /nfs/dbraw/zinc/57/58/49/180575849.db2.gz UAFXCSUAMLOXAE-ZETCQYMHSA-N 0 0 229.667 0.957 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cccc(N)n2)C1 ZINC000616676844 351241633 /nfs/dbraw/zinc/24/16/33/351241633.db2.gz MVQUDJBACMELMM-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN CCOC(=O)N1CCO[C@@H](n2cccn2)C1 ZINC000616676848 351241692 /nfs/dbraw/zinc/24/16/92/351241692.db2.gz MXTFVQSSSUESHO-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN NC(=O)N1C[C@H](CO)Cc2ccccc21 ZINC000616674680 351242246 /nfs/dbraw/zinc/24/22/46/351242246.db2.gz WZKYJIAAJRXMQI-MRVPVSSYSA-N 0 0 206.245 0.736 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cnno2)C1 ZINC000616675478 351243096 /nfs/dbraw/zinc/24/30/96/351243096.db2.gz DFHNVWKFFXZTGW-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN CCOC(=O)[C@H]1CN(C(=O)OCC)CCO1 ZINC000616678321 351246109 /nfs/dbraw/zinc/24/61/09/351246109.db2.gz YBJFUICUJVOMFF-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cnco2)C1 ZINC000616678283 351246291 /nfs/dbraw/zinc/24/62/91/351246291.db2.gz WUIVJVZDKZCOKY-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN Cc1csc(CCN2CCC(=O)C2=O)n1 ZINC000063134132 351247218 /nfs/dbraw/zinc/24/72/18/351247218.db2.gz IXWNESBVERJILQ-UHFFFAOYSA-N 0 0 224.285 0.795 10 0 BCAERN CCC[NH2+][C@H](C)c1cn(CC(=O)[O-])nn1 ZINC000379893517 351248598 /nfs/dbraw/zinc/24/85/98/351248598.db2.gz BGOGTVVGADPJMU-SSDOTTSWSA-N 0 0 212.253 0.423 10 0 BCAERN CCN1C[C@@H](C(N)=O)Nc2ccccc21 ZINC000616681319 351248720 /nfs/dbraw/zinc/24/87/20/351248720.db2.gz OYYSPUCARGYWAP-VIFPVBQESA-N 0 0 205.261 0.792 10 0 BCAERN CO[C@@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616685235 351254107 /nfs/dbraw/zinc/25/41/07/351254107.db2.gz RSXWBIGGOJLVHO-SECBINFHSA-N 0 0 243.288 0.095 10 0 BCAERN CO[C@@H]1CNc2ccccc2N1C(N)=O ZINC000616685319 351254598 /nfs/dbraw/zinc/25/45/98/351254598.db2.gz UCZQUNNFOJAJFW-SECBINFHSA-N 0 0 207.233 0.970 10 0 BCAERN CC(=O)[C@H]1CN(CCO)c2ccccc2N1 ZINC000616684384 351255215 /nfs/dbraw/zinc/25/52/15/351255215.db2.gz ZCJQBKSRXRIDGQ-LLVKDONJSA-N 0 0 220.272 0.868 10 0 BCAERN CC(=O)N1CCCO[C@@H](n2cccn2)C1 ZINC000616654431 351195843 /nfs/dbraw/zinc/19/58/43/351195843.db2.gz BTIRSNBHVYONPY-SNVBAGLBSA-N 0 0 209.249 0.651 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccnc2N)C1 ZINC000616658206 351196272 /nfs/dbraw/zinc/19/62/72/351196272.db2.gz YLUAUEQLEVOJOD-SNVBAGLBSA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cccnc1N ZINC000616656925 351197231 /nfs/dbraw/zinc/19/72/31/351197231.db2.gz QEQIFVMGLKCTAS-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cocn1 ZINC000616657813 351199729 /nfs/dbraw/zinc/19/97/29/351199729.db2.gz PSQIKCFSATUQHK-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1c[nH]cn1 ZINC000616657853 351199922 /nfs/dbraw/zinc/19/99/22/351199922.db2.gz XLYVSFCWHMWORR-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1CCOCC[C@H]1c1c[nH]cn1 ZINC000616655742 351200904 /nfs/dbraw/zinc/20/09/04/351200904.db2.gz ABUHCICXASOQKV-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ncc[nH]1 ZINC000616655744 351201075 /nfs/dbraw/zinc/20/10/75/351201075.db2.gz ACBWSNQEZQHUIN-ZETCQYMHSA-N 0 0 210.237 0.252 10 0 BCAERN CC(C)(C)N1CCOCC[C@@H]1S(N)(=O)=O ZINC000616655645 351201085 /nfs/dbraw/zinc/20/10/85/351201085.db2.gz JITHWUSCMXXNEY-QMMMGPOBSA-N 0 0 236.337 0.122 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccncn1 ZINC000616655868 351201635 /nfs/dbraw/zinc/20/16/35/351201635.db2.gz GNCFOCZXIMNTJZ-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cc[nH]n2)C1 ZINC000616660408 351205235 /nfs/dbraw/zinc/20/52/35/351205235.db2.gz HUWXJFHOXBVKHU-QMMMGPOBSA-N 0 0 225.248 0.592 10 0 BCAERN OCCN1CCOC[C@@H](OC(F)(F)F)C1 ZINC000616659214 351206414 /nfs/dbraw/zinc/20/64/14/351206414.db2.gz CYVNLMPVMUJXOF-ZETCQYMHSA-N 0 0 229.198 0.216 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2cc[nH]n2)C1 ZINC000616660160 351208981 /nfs/dbraw/zinc/20/89/81/351208981.db2.gz SJTKTWMVESUPDP-SECBINFHSA-N 0 0 239.275 0.982 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2c[nH]cn2)C1 ZINC000616661946 351210739 /nfs/dbraw/zinc/21/07/39/351210739.db2.gz WPFZGJUQPKFXQZ-QMMMGPOBSA-N 0 0 225.248 0.592 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2cnno2)C1 ZINC000616660558 351212375 /nfs/dbraw/zinc/21/23/75/351212375.db2.gz KCLQUERITWYTMX-QMMMGPOBSA-N 0 0 241.247 0.642 10 0 BCAERN COC(=O)N1CCOC[C@H](c2c[nH]cn2)C1 ZINC000616660868 351213021 /nfs/dbraw/zinc/21/30/21/351213021.db2.gz WPFZGJUQPKFXQZ-MRVPVSSYSA-N 0 0 225.248 0.592 10 0 BCAERN CC(C)(C)[C@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616661281 351213846 /nfs/dbraw/zinc/21/38/46/351213846.db2.gz YVJCVASIHFSOPX-MRVPVSSYSA-N 0 0 236.337 0.327 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](CCO)C1 ZINC000616661211 351214067 /nfs/dbraw/zinc/21/40/67/351214067.db2.gz MEOUEKJOPBGJDM-VIFPVBQESA-N 0 0 217.265 0.474 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1C(C)=O ZINC000616660995 351214109 /nfs/dbraw/zinc/21/41/09/351214109.db2.gz XMMDIJGWFZTHCU-SECBINFHSA-N 0 0 215.249 0.823 10 0 BCAERN CC(=O)N1CCOC[C@@H](n2cccn2)C1 ZINC000616663141 351214649 /nfs/dbraw/zinc/21/46/49/351214649.db2.gz IDOIHHVXRGMHAN-JTQLQIEISA-N 0 0 209.249 0.303 10 0 BCAERN CC(=O)N1CCOC[C@H](OC(F)(F)F)C1 ZINC000616663694 351216098 /nfs/dbraw/zinc/21/60/98/351216098.db2.gz NSEUBYMYIIGBCK-SSDOTTSWSA-N 0 0 227.182 0.770 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccc(N)cc2)C1 ZINC000616663894 351216559 /nfs/dbraw/zinc/21/65/59/351216559.db2.gz QQIBQZNOMOXIPT-SNVBAGLBSA-N 0 0 235.287 0.763 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cccnc2N)C1 ZINC000616662372 351217540 /nfs/dbraw/zinc/21/75/40/351217540.db2.gz ACGYZYTYMARQRB-JTQLQIEISA-N 0 0 235.287 0.626 10 0 BCAERN CCOC(=O)N1CCO[C@@H](NC(C)=O)CC1 ZINC000616662501 351218408 /nfs/dbraw/zinc/21/84/08/351218408.db2.gz JVTXTRIHNQCOAT-SECBINFHSA-N 0 0 230.264 0.327 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cn[nH]c2)C1 ZINC000616664314 351219170 /nfs/dbraw/zinc/21/91/70/351219170.db2.gz VUFIUKYTEGRZRW-SNVBAGLBSA-N 0 0 209.249 0.372 10 0 BCAERN COC(=O)N1CCO[C@H](c2nc[nH]n2)CC1 ZINC000616662874 351219178 /nfs/dbraw/zinc/21/91/78/351219178.db2.gz CFWMSXJZNRDTBS-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cocn2)CC1 ZINC000616664819 351220483 /nfs/dbraw/zinc/22/04/83/351220483.db2.gz ADJXHNZGYWUKJL-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCO[C@@H](c2c[nH]cn2)CC1 ZINC000616665049 351221811 /nfs/dbraw/zinc/22/18/11/351221811.db2.gz IWXNHCBHFGDASI-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccnc2N)CC1 ZINC000616666044 351222173 /nfs/dbraw/zinc/22/21/73/351222173.db2.gz DLGSYCRKKJHLIH-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCO[C@H](c2cnoc2)CC1 ZINC000616665472 351222364 /nfs/dbraw/zinc/22/23/64/351222364.db2.gz KJGWSKQFEFHROH-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cncnc2)CC1 ZINC000616665312 351222465 /nfs/dbraw/zinc/22/24/65/351222465.db2.gz RTHCXAVDVJZXBT-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN COC(=O)[C@H]1CCc2ccccc2N1CCO ZINC000616667658 351225044 /nfs/dbraw/zinc/22/50/44/351225044.db2.gz BRKISXODZFQZJX-GFCCVEGCSA-N 0 0 235.283 0.973 10 0 BCAERN CC(=O)N1CCO[C@@H](c2nc[nH]n2)CC1 ZINC000616666462 351226489 /nfs/dbraw/zinc/22/64/89/351226489.db2.gz SUOFJTSPLQJVSW-MRVPVSSYSA-N 0 0 210.237 0.115 10 0 BCAERN CC(=O)N1CCO[C@@H](c2c[nH]cn2)CC1 ZINC000616666423 351226789 /nfs/dbraw/zinc/22/67/89/351226789.db2.gz ROZDFJAXZWWTEI-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CCS[C@H]1C ZINC000306881523 351280505 /nfs/dbraw/zinc/28/05/05/351280505.db2.gz MBRFXARJAZCICA-YUMQZZPRSA-N 0 0 201.291 0.976 10 0 BCAERN O=S1(=O)CCC[C@](O)(C(F)(F)F)C1 ZINC000068940998 351297449 /nfs/dbraw/zinc/29/74/49/351297449.db2.gz KYLZVLALFQQNOC-RXMQYKEDSA-N 0 0 218.196 0.488 10 0 BCAERN NC(=S)c1ncn(C2CCOCC2)n1 ZINC000068958717 351305370 /nfs/dbraw/zinc/30/53/70/351305370.db2.gz POGWWPPTPYIXHH-UHFFFAOYSA-N 0 0 212.278 0.264 10 0 BCAERN C[C@H]1C[C@@H](Nc2nnc(N)o2)CS1 ZINC000306910998 351324850 /nfs/dbraw/zinc/32/48/50/351324850.db2.gz QHWNCXXTBQMVCU-CRCLSJGQSA-N 0 0 200.267 0.958 10 0 BCAERN C/C=C(/C)C(=O)N[C@H]1CC[S@@](=O)C1 ZINC000306873019 351267664 /nfs/dbraw/zinc/26/76/64/351267664.db2.gz WOVROPCUZVNVKE-CUEDATCZSA-N 0 0 201.291 0.590 10 0 BCAERN CC(C)[C@@H]1[C@@H](C)N[C@H](C)CS1(=O)=O ZINC000306874401 351268602 /nfs/dbraw/zinc/26/86/02/351268602.db2.gz ZTSZPVFJLKUHFK-IWSPIJDZSA-N 0 0 205.323 0.806 10 0 BCAERN CC(C)[C@H]1[C@H](C)N[C@H](C)CS1(=O)=O ZINC000306874402 351268912 /nfs/dbraw/zinc/26/89/12/351268912.db2.gz ZTSZPVFJLKUHFK-VGMNWLOBSA-N 0 0 205.323 0.806 10 0 BCAERN Cc1nnsc1[C@@H]1NC(=S)NC1=O ZINC000306879657 351271334 /nfs/dbraw/zinc/27/13/34/351271334.db2.gz JWUSBUHAJMTZNM-VKHMYHEASA-N 0 0 214.275 0.303 10 0 BCAERN Cc1nnsc1[C@H]1NC(=S)NC1=O ZINC000306879656 351271393 /nfs/dbraw/zinc/27/13/93/351271393.db2.gz JWUSBUHAJMTZNM-GSVOUGTGSA-N 0 0 214.275 0.303 10 0 BCAERN C[C@@H]1CN(c2nc(Cl)nnc2Cl)C[C@H]1O ZINC000306878847 351271849 /nfs/dbraw/zinc/27/18/49/351271849.db2.gz IWPQPGCCFVTWAT-RFZPGFLSSA-N 0 0 249.101 0.995 10 0 BCAERN C[C@@H]1CN(c2nc(Cl)nnc2Cl)C[C@@H]1O ZINC000306878848 351272133 /nfs/dbraw/zinc/27/21/33/351272133.db2.gz IWPQPGCCFVTWAT-UHNVWZDZSA-N 0 0 249.101 0.995 10 0 BCAERN NC(=O)[C@H](N)c1cc(F)cc(Cl)c1 ZINC000168287595 351367387 /nfs/dbraw/zinc/36/73/87/351367387.db2.gz UBLJZYJZHLJNTK-SSDOTTSWSA-N 0 0 202.616 0.964 10 0 BCAERN Cn1ccnc1-n1nc(N)nc1Br ZINC000231804376 351371687 /nfs/dbraw/zinc/37/16/87/351371687.db2.gz GYANTXBBCNVODR-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN CC(C)[C@H]1[C@@H](C)NCCCS1(=O)=O ZINC000306950582 351374862 /nfs/dbraw/zinc/37/48/62/351374862.db2.gz ZMDNPIMOFCGCFZ-BDAKNGLRSA-N 0 0 205.323 0.808 10 0 BCAERN CC(=O)[C@@H](C)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035020696 351384408 /nfs/dbraw/zinc/38/44/08/351384408.db2.gz RJMLYKJYCXTLAE-VXNVDRBHSA-N 0 0 219.306 0.083 10 0 BCAERN COc1cc(C)cc(S(N)(=O)=O)c1C ZINC000306976910 351396150 /nfs/dbraw/zinc/39/61/50/351396150.db2.gz FZWYZSSMFTYQBA-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN CC1N=NC(=S)N1CCc1ncon1 ZINC000231838309 351399506 /nfs/dbraw/zinc/39/95/06/351399506.db2.gz ZPHJUENAHFUKHX-UHFFFAOYSA-N 0 0 211.250 0.501 10 0 BCAERN C[C@@H]1CC(C(=O)[O-])([NH+](C)C)C[C@@H](C)O1 ZINC000133613489 351399932 /nfs/dbraw/zinc/39/99/32/351399932.db2.gz OIDWOFFRTPKEHY-HTQZYQBOSA-N 0 0 201.266 0.959 10 0 BCAERN CC[S@](=N)(=O)N1Cc2c[nH]nc2C1 ZINC000404296191 351341482 /nfs/dbraw/zinc/34/14/82/351341482.db2.gz NWJIDESQQVLCPK-CYBMUJFWSA-N 0 0 200.267 0.707 10 0 BCAERN C[C@@H](NCc1ccccn1)C(=O)N1CCOCC1 ZINC000034936790 351350271 /nfs/dbraw/zinc/35/02/71/351350271.db2.gz GVJKIRRKTDHGFC-LLVKDONJSA-N 0 0 249.314 0.419 10 0 BCAERN C[C@@H](Nc1ccc2c(c1)C(=O)N(C)C2=O)C(N)=O ZINC000034937883 351352084 /nfs/dbraw/zinc/35/20/84/351352084.db2.gz LGGHJHNWGXHKFB-ZCFIWIBFSA-N 0 0 247.254 0.198 10 0 BCAERN CN(C)c1noc(CN2C[C@@H](F)C[C@H]2CO)n1 ZINC000366873469 351362019 /nfs/dbraw/zinc/36/20/19/351362019.db2.gz ZMFJORAJUHGTEO-YUMQZZPRSA-N 0 0 244.270 0.040 10 0 BCAERN Cc1nnc(CN[C@H]2CCC[C@H]2O)s1 ZINC000307025589 351434384 /nfs/dbraw/zinc/43/43/84/351434384.db2.gz XHTXYIPZWLQAOX-JGVFFNPUSA-N 0 0 213.306 0.850 10 0 BCAERN NC1=NC(=O)[C@H]([C@H]2CCCSC2)O1 ZINC000307025354 351434649 /nfs/dbraw/zinc/43/46/49/351434649.db2.gz HATUVFWXGJRHIH-WDSKDSINSA-N 0 0 200.263 0.370 10 0 BCAERN C[C@@H]1CSCCN1C(=O)C(F)(F)CN ZINC000307039195 351437071 /nfs/dbraw/zinc/43/70/71/351437071.db2.gz IZFSYMMWTIUDPQ-ZCFIWIBFSA-N 0 0 224.276 0.544 10 0 BCAERN O=C1NCCCC[C@H]1Cc1csnn1 ZINC000307056717 351454912 /nfs/dbraw/zinc/45/49/12/351454912.db2.gz CYWDSUKASLIBTN-ZETCQYMHSA-N 0 0 211.290 0.997 10 0 BCAERN CNS(=O)(=O)c1c(C)ccnc1C ZINC000307058103 351455273 /nfs/dbraw/zinc/45/52/73/351455273.db2.gz FRMAASUFTPWGAR-UHFFFAOYSA-N 0 0 200.263 0.607 10 0 BCAERN CC1(CNC(=O)c2cnn3ccncc23)COC1 ZINC000231909400 351456151 /nfs/dbraw/zinc/45/61/51/351456151.db2.gz ZRUSNZVUMBQPJG-UHFFFAOYSA-N 0 0 246.270 0.496 10 0 BCAERN CC1(C)C[C@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307060967 351459841 /nfs/dbraw/zinc/45/98/41/351459841.db2.gz KGGIARQQVGDUAK-YFKPBYRVSA-N 0 0 215.278 0.571 10 0 BCAERN COc1nc(C(=O)[C@@H]2COCCN2)cs1 ZINC000307065158 351462550 /nfs/dbraw/zinc/46/25/50/351462550.db2.gz RJOFNGYSWDMBFA-LURJTMIESA-N 0 0 228.273 0.323 10 0 BCAERN Cn1cc(C(=O)c2ncccc2N)nn1 ZINC000307070433 351464027 /nfs/dbraw/zinc/46/40/27/351464027.db2.gz FGZDFTCSUPYZIX-UHFFFAOYSA-N 0 0 203.205 0.023 10 0 BCAERN C[C@@H]1CCC[C@@H]1[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000252098575 363031566 /nfs/dbraw/zinc/03/15/66/363031566.db2.gz FWHRIBGVNUYWLR-UTLUCORTSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1SCC[C@H]1[NH2+]Cc1n[nH]c(=O)[n-]1 ZINC000307000974 351413841 /nfs/dbraw/zinc/41/38/41/351413841.db2.gz BYHKZXRONUATSR-NTSWFWBYSA-N 0 0 214.294 0.082 10 0 BCAERN C[C@H]1CSC[C@@H]1Nc1nnc(N)o1 ZINC000307014217 351421204 /nfs/dbraw/zinc/42/12/04/351421204.db2.gz OWGVUUUXGGHNNC-WHFBIAKZSA-N 0 0 200.267 0.815 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NC2CCC(O)CC2)O1 ZINC000087908491 351425404 /nfs/dbraw/zinc/42/54/04/351425404.db2.gz YTPNBXTUDUZQIH-IDWGSYCQSA-N 0 0 227.304 0.974 10 0 BCAERN Nc1cccc(F)c1NC[C@H](O)CO ZINC000307137382 351494176 /nfs/dbraw/zinc/49/41/76/351494176.db2.gz XBHLEUDWVDDNMR-LURJTMIESA-N 0 0 200.213 0.173 10 0 BCAERN [NH3+][C@@H]1C[C@@H]([N-]C(=O)C(F)(F)F)C12CCC2 ZINC000404537241 351497624 /nfs/dbraw/zinc/49/76/24/351497624.db2.gz CWKYMTIKPDPHST-PHDIDXHHSA-N 0 0 222.210 0.935 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CSC[C@H](C(=O)[O-])[NH2+]1 ZINC000307148026 351498951 /nfs/dbraw/zinc/49/89/51/351498951.db2.gz PRGICJYQOMNIIC-ULAWRXDQSA-N 0 0 201.291 0.801 10 0 BCAERN Cn1ncc(CC(=O)[C@@H]2CCCOC2)n1 ZINC000307145606 351499103 /nfs/dbraw/zinc/49/91/03/351499103.db2.gz MWFMPOBPNGCMLQ-MRVPVSSYSA-N 0 0 209.249 0.353 10 0 BCAERN O=C1NCC[C@@H]1N[C@H]1CCCC1(F)F ZINC000307147383 351500558 /nfs/dbraw/zinc/50/05/58/351500558.db2.gz OSAATALUYMTCHQ-BQBZGAKWSA-N 0 0 204.220 0.652 10 0 BCAERN Brc1nc(Cn2cncn2)ns1 ZINC000307150550 351504142 /nfs/dbraw/zinc/50/41/42/351504142.db2.gz UFMPPFRNIOYLOJ-UHFFFAOYSA-N 0 0 246.093 0.940 10 0 BCAERN C[C@@H]1C[C@H]([NH2+]C2CS(=O)(=O)C2)[C@@H]1C ZINC000307155476 351506602 /nfs/dbraw/zinc/50/66/02/351506602.db2.gz MJGPCKHACGDASQ-BHNWBGBOSA-N 0 0 203.307 0.418 10 0 BCAERN CC[C@H]1C[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000307082614 351470740 /nfs/dbraw/zinc/47/07/40/351470740.db2.gz UTLHYZWGDIGAIM-BIIVOSGPSA-N 0 0 200.307 0.564 10 0 BCAERN O=c1[nH]ccn1C1CCS(=O)CC1 ZINC000231940130 351473400 /nfs/dbraw/zinc/47/34/00/351473400.db2.gz HSONGNDVXRDBAE-UHFFFAOYSA-N 0 0 200.263 0.260 10 0 BCAERN NNCCc1ccc(Br)cn1 ZINC000228898777 351478068 /nfs/dbraw/zinc/47/80/68/351478068.db2.gz ZWKGLEYQBGFCBL-UHFFFAOYSA-N 0 0 216.082 0.850 10 0 BCAERN COc1cc(S(N)(=O)=O)cc(C)c1C ZINC000307119492 351488963 /nfs/dbraw/zinc/48/89/63/351488963.db2.gz ZLARYENMZBJFIH-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN CC[S@](N)(=O)=Nc1ccc(=O)[nH]n1 ZINC000404569206 351528296 /nfs/dbraw/zinc/52/82/96/351528296.db2.gz DZORFHHGVMJADS-CYBMUJFWSA-N 0 0 202.239 0.175 10 0 BCAERN CNS(=O)(=O)c1ccn(C(C)C)n1 ZINC000307165711 351532901 /nfs/dbraw/zinc/53/29/01/351532901.db2.gz MOYABJBUJQYBTC-UHFFFAOYSA-N 0 0 203.267 0.372 10 0 BCAERN CNC(=O)CSc1ccnc(Cl)n1 ZINC000300855752 363069170 /nfs/dbraw/zinc/06/91/70/363069170.db2.gz UFBWOCAXKGIJTI-UHFFFAOYSA-N 0 0 217.681 0.968 10 0 BCAERN CSCCN1C(=O)CNC(C)(C)C1=O ZINC000130489575 363053873 /nfs/dbraw/zinc/05/38/73/363053873.db2.gz WCGCOCNNNIZZFF-UHFFFAOYSA-N 0 0 216.306 0.086 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCCOC(F)(F)F ZINC000398184074 363075830 /nfs/dbraw/zinc/07/58/30/363075830.db2.gz SZLFXJDMFPGNRN-RXMQYKEDSA-N 0 0 214.187 0.247 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1C[C@@H]1CO ZINC000307198522 351599415 /nfs/dbraw/zinc/59/94/15/351599415.db2.gz VHANBPIHNZBYEK-RFZPGFLSSA-N 0 0 232.081 0.673 10 0 BCAERN Cc1nnsc1[C@@H](N)c1cn(C)nn1 ZINC000307197672 351599938 /nfs/dbraw/zinc/59/99/38/351599938.db2.gz RVYRGEKHCABEFK-LURJTMIESA-N 0 0 210.266 0.023 10 0 BCAERN C[C@@H](C[S@@](C)=O)Nc1ccc(N)nc1 ZINC000228961907 351602579 /nfs/dbraw/zinc/60/25/79/351602579.db2.gz HUJYTMXAPFYDNX-JKYUHCHBSA-N 0 0 213.306 0.843 10 0 BCAERN O=C1CCNC(=S)N1CC(F)(F)F ZINC000307206425 351608261 /nfs/dbraw/zinc/60/82/61/351608261.db2.gz LADDQTHHYLCTBN-UHFFFAOYSA-N 0 0 212.196 0.656 10 0 BCAERN CCCN(CCO)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000088141876 351661777 /nfs/dbraw/zinc/66/17/77/351661777.db2.gz HXEZBMTZVGYVBT-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN Cc1cnc(Cc2noc(CN)n2)s1 ZINC000307214739 351614829 /nfs/dbraw/zinc/61/48/29/351614829.db2.gz ATJGHJIAHJYQGC-UHFFFAOYSA-N 0 0 210.262 0.884 10 0 BCAERN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCC1 ZINC000307230429 351681122 /nfs/dbraw/zinc/68/11/22/351681122.db2.gz NOKJZPPLBLBCIF-UHFFFAOYSA-N 0 0 234.302 0.139 10 0 BCAERN Cn1c(Sc2ccc(N)cn2)n[nH]c1=O ZINC000061592286 180623685 /nfs/dbraw/zinc/62/36/85/180623685.db2.gz GCUZTQHESFYWHR-UHFFFAOYSA-N 0 0 223.261 0.237 10 0 BCAERN COC1(C)CN(c2nc(N)ns2)C1 ZINC000307246379 351751886 /nfs/dbraw/zinc/75/18/86/351751886.db2.gz XWJNATIFHUHOHF-UHFFFAOYSA-N 0 0 200.267 0.345 10 0 BCAERN CS[C@H]1CCCN(C(=O)C2([NH3+])CC2)C1 ZINC000307240072 351732108 /nfs/dbraw/zinc/73/21/08/351732108.db2.gz HXKLDXGUBNCAGX-QMMMGPOBSA-N 0 0 214.334 0.832 10 0 BCAERN CS[C@@H]1CCCN(C(=O)C2([NH3+])CC2)C1 ZINC000307240070 351732417 /nfs/dbraw/zinc/73/24/17/351732417.db2.gz HXKLDXGUBNCAGX-MRVPVSSYSA-N 0 0 214.334 0.832 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCCC[C@H]2O)cn1 ZINC000085982203 180633472 /nfs/dbraw/zinc/63/34/72/180633472.db2.gz NUCMXKOHMIWIKI-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN O=C(CN1CCS1(=O)=O)c1cccs1 ZINC000307243699 351749706 /nfs/dbraw/zinc/74/97/06/351749706.db2.gz TUUZGVXCRJVIOO-UHFFFAOYSA-N 0 0 231.298 0.576 10 0 BCAERN C[C@H](CC(C)(C)O)N1C[C@H](O)CC1=O ZINC000307254137 351789612 /nfs/dbraw/zinc/78/96/12/351789612.db2.gz WYVSVJSRFMSULC-HTQZYQBOSA-N 0 0 201.266 0.129 10 0 BCAERN Cc1nc([C@@H](N)[C@@H](C)S(C)(=O)=O)cs1 ZINC000307255748 351789976 /nfs/dbraw/zinc/78/99/76/351789976.db2.gz ZRWNMODQIZHRSR-XRGYYRRGSA-N 0 0 234.346 0.884 10 0 BCAERN Nc1nnnn1-c1cnn(Cc2ccccc2)c1 ZINC000307272630 351825035 /nfs/dbraw/zinc/82/50/35/351825035.db2.gz GFKNNLNXBRGIAT-UHFFFAOYSA-N 0 0 241.258 0.489 10 0 BCAERN O=C1C[C@H](NCc2ncc(Cl)s2)CN1 ZINC000229002838 351808581 /nfs/dbraw/zinc/80/85/81/351808581.db2.gz BUWZGXREDYRWEN-YFKPBYRVSA-N 0 0 231.708 0.775 10 0 BCAERN C[C@@H]1[C@H](C)OCCN1c1nc(N)ns1 ZINC000307262694 351809477 /nfs/dbraw/zinc/80/94/77/351809477.db2.gz XLPUURVRECRNCE-RITPCOANSA-N 0 0 214.294 0.734 10 0 BCAERN CN(C)c1ccc(/C=C(/[NH3+])C(=O)[O-])cn1 ZINC000307284451 351846392 /nfs/dbraw/zinc/84/63/92/351846392.db2.gz NGOAGYSANSSRSJ-VMPITWQZSA-N 0 0 207.233 0.532 10 0 BCAERN Cn1cc(N)cc1C(=O)N1CCC[C@H]1CO ZINC000042433061 180655615 /nfs/dbraw/zinc/65/56/15/180655615.db2.gz FOJJISNAOHINRE-VIFPVBQESA-N 0 0 223.276 0.204 10 0 BCAERN C[C@H]1CNC2(COCCOC2)SC1 ZINC000307305533 351932421 /nfs/dbraw/zinc/93/24/21/351932421.db2.gz IILRFUNGRZURCC-QMMMGPOBSA-N 0 0 203.307 0.702 10 0 BCAERN CC1(C)[C@H](O)CCN1C1=NC(=O)CS1 ZINC000307309531 351954446 /nfs/dbraw/zinc/95/44/46/351954446.db2.gz PEGCZTXNDYKZQU-ZCFIWIBFSA-N 0 0 214.290 0.461 10 0 BCAERN Cn1cc(-c2nnc(Br)o2)nn1 ZINC000307333404 352046480 /nfs/dbraw/zinc/04/64/80/352046480.db2.gz BBXPXLNLRRGDFM-UHFFFAOYSA-N 0 0 230.025 0.628 10 0 BCAERN NN[C@@H](c1ccsn1)[C@H]1CSCCO1 ZINC000307326312 352018519 /nfs/dbraw/zinc/01/85/19/352018519.db2.gz MYGMPOHSIVFIIX-SFYZADRCSA-N 0 0 231.346 0.780 10 0 BCAERN NN[C@@H](c1ccsn1)[C@@H]1CSCCO1 ZINC000307326313 352018536 /nfs/dbraw/zinc/01/85/36/352018536.db2.gz MYGMPOHSIVFIIX-YUMQZZPRSA-N 0 0 231.346 0.780 10 0 BCAERN O=C([O-])[C@]1([NH2+]C[C@H]2CCCO2)CCSC1 ZINC000037956346 187591545 /nfs/dbraw/zinc/59/15/45/187591545.db2.gz DCAXOCQQKHMUTH-SCZZXKLOSA-N 0 0 231.317 0.715 10 0 BCAERN Cn1ccc(=O)n(Cc2ccoc2)c1=O ZINC000000019214 180683697 /nfs/dbraw/zinc/68/36/97/180683697.db2.gz JKROKIFTJXIAQF-UHFFFAOYSA-N 0 0 206.201 0.188 10 0 BCAERN COC1CC(C(=O)N[C@H](C[NH3+])C(F)(F)F)C1 ZINC000638399764 352204615 /nfs/dbraw/zinc/20/46/15/352204615.db2.gz XLIWKLQPOFBLLP-KPGICGJXSA-N 0 0 240.225 0.417 10 0 BCAERN Nc1cccc(CNS(=O)(=O)C2CC2)n1 ZINC000725270385 538102272 /nfs/dbraw/zinc/10/22/72/538102272.db2.gz JRLDSWCXEHXHPE-UHFFFAOYSA-N 0 0 227.289 0.246 10 0 BCAERN CN(C)c1ccnc(C(N)=O)c1OC1CC1 ZINC000095722205 187627837 /nfs/dbraw/zinc/62/78/37/187627837.db2.gz STOUWOITINWAIQ-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN c1cnn(Cc2nc(-c3cnccn3)n[nH]2)c1 ZINC000040176255 352219821 /nfs/dbraw/zinc/21/98/21/352219821.db2.gz IVXAXVSDWZTLFE-UHFFFAOYSA-N 0 0 227.231 0.507 10 0 BCAERN Cc1nnc(N[C@@H]2CC[S@](=O)C2)o1 ZINC000307352145 352258748 /nfs/dbraw/zinc/25/87/48/352258748.db2.gz BSBIHSDKWQYNIL-UANNBLPKSA-N 0 0 201.251 0.311 10 0 BCAERN CCC[C@H](CNC(=O)[C@H]([NH3+])COC)OCC ZINC000638457692 352268104 /nfs/dbraw/zinc/26/81/04/352268104.db2.gz NEQDXCPVMOZDKN-NXEZZACHSA-N 0 0 232.324 0.282 10 0 BCAERN CCC[C@H](CNC(=O)[C@@H]([NH3+])COC)OCC ZINC000638457697 352268336 /nfs/dbraw/zinc/26/83/36/352268336.db2.gz NEQDXCPVMOZDKN-ZJUUUORDSA-N 0 0 232.324 0.282 10 0 BCAERN CCC[C@@H](CNC(=O)[C@H]([NH3+])COC)OCC ZINC000638457696 352268369 /nfs/dbraw/zinc/26/83/69/352268369.db2.gz NEQDXCPVMOZDKN-VHSXEESVSA-N 0 0 232.324 0.282 10 0 BCAERN C=CNC(=O)n1sc(OCC)nc1=O ZINC000167464988 187645590 /nfs/dbraw/zinc/64/55/90/187645590.db2.gz LMMHQFNWWNYBDC-UHFFFAOYSA-N 0 0 215.234 0.405 10 0 BCAERN NNCc1ncncc1Br ZINC000307352378 352280416 /nfs/dbraw/zinc/28/04/16/352280416.db2.gz QXTWTXHHKYZCKB-UHFFFAOYSA-N 0 0 203.043 0.202 10 0 BCAERN CC(=O)NC1CN(C(=O)NCc2cccnc2)C1 ZINC000191752113 187659268 /nfs/dbraw/zinc/65/92/68/187659268.db2.gz GTWVBEUMTGIMQI-UHFFFAOYSA-N 0 0 248.286 0.112 10 0 BCAERN CC(C)(O)[C@@H](O)Cc1cc(O)ccc1O ZINC000013341353 187650288 /nfs/dbraw/zinc/65/02/88/187650288.db2.gz VYXPSMUFCGRWJC-JTQLQIEISA-N 0 0 212.245 0.772 10 0 BCAERN Cn1ccc(NC(=O)c2cc(N)ccn2)n1 ZINC000050704242 180711860 /nfs/dbraw/zinc/71/18/60/180711860.db2.gz VMMBZJCLJIIBCS-UHFFFAOYSA-N 0 0 217.232 0.650 10 0 BCAERN NS(=O)(=O)c1cccc(-c2cnco2)c1 ZINC000604941640 352406658 /nfs/dbraw/zinc/40/66/58/352406658.db2.gz MVARVWUSZSPTGA-UHFFFAOYSA-N 0 0 224.241 0.989 10 0 BCAERN CC[C@H](C)[C@@H]1N[C@]2(CCSC2)NC1=O ZINC000307366142 352450306 /nfs/dbraw/zinc/45/03/06/352450306.db2.gz KMFBSYMZLDKOJQ-OYNCUSHFSA-N 0 0 214.334 0.954 10 0 BCAERN O=c1ccnc(S[C@@H]2COC[C@H]2O)[nH]1 ZINC000307371932 352470661 /nfs/dbraw/zinc/47/06/61/352470661.db2.gz QMXMDKFPVANHPW-PHDIDXHHSA-N 0 0 214.246 0.034 10 0 BCAERN Cn1ccnc1CNC(=O)c1cccnc1N ZINC000082698115 180745485 /nfs/dbraw/zinc/74/54/85/180745485.db2.gz UGYBKLHYEHSUOF-UHFFFAOYSA-N 0 0 231.259 0.327 10 0 BCAERN Cn1ccnc1CNC(=O)c1ccn(C)c(=O)c1 ZINC000221015700 180745492 /nfs/dbraw/zinc/74/54/92/180745492.db2.gz UCMREVDCODHUFW-UHFFFAOYSA-N 0 0 246.270 0.049 10 0 BCAERN C[C@@H](N[C@H]1CCOC1=O)C(=O)N1CCCCC1 ZINC000040176512 352481730 /nfs/dbraw/zinc/48/17/30/352481730.db2.gz QIIWGRBBPXVLFG-ZJUUUORDSA-N 0 0 240.303 0.293 10 0 BCAERN COC(=O)/C=C/N1CCC[C@@]12CCOC2 ZINC000307386509 352543709 /nfs/dbraw/zinc/54/37/09/352543709.db2.gz KHQAZRRMVFNXCJ-KTROKBFUSA-N 0 0 211.261 0.928 10 0 BCAERN C[C@H](C[S@](C)=O)N1CCCNC1=O ZINC000229099656 352547275 /nfs/dbraw/zinc/54/72/75/352547275.db2.gz NHHWLMQYZDUJMF-UHLUBPPHSA-N 0 0 204.295 0.169 10 0 BCAERN C[C@H](O)C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000307384249 352510919 /nfs/dbraw/zinc/51/09/19/352510919.db2.gz IOTXEKVUHKRLLL-XHNCKOQMSA-N 0 0 201.266 0.410 10 0 BCAERN Cn1ncc(-c2nc(Cl)ns2)n1 ZINC000307424805 352592520 /nfs/dbraw/zinc/59/25/20/352592520.db2.gz VSVFRAGWERLKOX-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN CC1(C)COC[C@@]12NC(=S)NC2=O ZINC000307435558 352594671 /nfs/dbraw/zinc/59/46/71/352594671.db2.gz OBRANTOMMBTDQD-QMMMGPOBSA-N 0 0 200.263 0.197 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2cnns2)C1 ZINC000232292577 352606425 /nfs/dbraw/zinc/60/64/25/352606425.db2.gz JUXWEPWZKWXOGT-RXMQYKEDSA-N 0 0 219.291 0.137 10 0 BCAERN Cc1nnsc1C(=O)N1CCCC(=O)C1 ZINC000133845441 352607471 /nfs/dbraw/zinc/60/74/71/352607471.db2.gz XGGWGKQWYZQGEN-UHFFFAOYSA-N 0 0 225.273 0.652 10 0 BCAERN O[C@@]1(Cc2csnn2)CCCOC1 ZINC000307457009 352608794 /nfs/dbraw/zinc/60/87/94/352608794.db2.gz FDXHPYBULJGKGW-MRVPVSSYSA-N 0 0 200.263 0.622 10 0 BCAERN C[C@]1(C(=O)[O-])CC[N@@H+](C2CSC2)C1 ZINC000307471855 352613656 /nfs/dbraw/zinc/61/36/56/352613656.db2.gz SISQKGRDEYPZHY-VIFPVBQESA-N 0 0 201.291 0.898 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCN(C)C[C@H]1C ZINC000300355352 352559488 /nfs/dbraw/zinc/55/94/88/352559488.db2.gz NYIQAMRZYGEJOA-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]12 ZINC000498036382 352569938 /nfs/dbraw/zinc/56/99/38/352569938.db2.gz GBYOBOIXWWHPKL-FVCCEPFGSA-N 0 0 236.267 0.730 10 0 BCAERN C[C@@H]1CN(C(=O)OC(C)(C)C)CC2(COC2)N1 ZINC000498036445 352569977 /nfs/dbraw/zinc/56/99/77/352569977.db2.gz HEQKBJZRHDPYEM-SECBINFHSA-N 0 0 242.319 0.984 10 0 BCAERN Cc1nc(Cl)nc(SCC(N)=O)c1N ZINC000300793784 352574272 /nfs/dbraw/zinc/57/42/72/352574272.db2.gz HVTWLOJXNAGZQP-UHFFFAOYSA-N 0 0 232.696 0.598 10 0 BCAERN NC(=O)CSc1ncc(N)cc1Cl ZINC000300873954 352577601 /nfs/dbraw/zinc/57/76/01/352577601.db2.gz XTUJAHGZOWNFIO-UHFFFAOYSA-N 0 0 217.681 0.895 10 0 BCAERN Cn1ncnc1CNc1ncc(N)s1 ZINC000307402689 352578656 /nfs/dbraw/zinc/57/86/56/352578656.db2.gz BJWLDAFVNLGNQG-UHFFFAOYSA-N 0 0 210.266 0.466 10 0 BCAERN Cc1cc(C(=O)c2cncnc2)nn1C ZINC000300958190 352580799 /nfs/dbraw/zinc/58/07/99/352580799.db2.gz VAZXEUFTPUYJMW-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[C@H]1C[C@@H](O)CN(Cc2cnns2)C1 ZINC000307534920 352642034 /nfs/dbraw/zinc/64/20/34/352642034.db2.gz JPCAWLJXBLUPKC-JGVFFNPUSA-N 0 0 213.306 0.741 10 0 BCAERN C[C@H](O)Cn1ncc(Br)c1N ZINC000307563376 352652073 /nfs/dbraw/zinc/65/20/73/352652073.db2.gz CBZIQLLQLAWKNG-BYPYZUCNSA-N 0 0 220.070 0.609 10 0 BCAERN C[C@@H]1CSC[C@H]1NC(=O)C1COC1 ZINC000307563267 352652087 /nfs/dbraw/zinc/65/20/87/352652087.db2.gz AJXGSVUABXTPDK-HTRCEHHLSA-N 0 0 201.291 0.501 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(N)=O ZINC000307571200 352657221 /nfs/dbraw/zinc/65/72/21/352657221.db2.gz DWURDSKKSDQFJV-FXQIFTODSA-N 0 0 226.276 0.727 10 0 BCAERN Cn1cnc2c1nc(Cl)nc2NCCCO ZINC000049048718 180773739 /nfs/dbraw/zinc/77/37/39/180773739.db2.gz RGIRBYDWBQLUGD-UHFFFAOYSA-N 0 0 241.682 0.811 10 0 BCAERN C[C@H](NN)[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000232421553 352662270 /nfs/dbraw/zinc/66/22/70/352662270.db2.gz WPEOFDJXWYQNPV-DJLDLDEBSA-N 0 0 220.338 0.442 10 0 BCAERN Cn1nnc(Br)c1/C=C/[N+](=O)[O-] ZINC000307485629 352620789 /nfs/dbraw/zinc/62/07/89/352620789.db2.gz ANGZFVMEHWHWMF-NSCUHMNNSA-N 0 0 233.025 0.825 10 0 BCAERN C[C@H]1[C@](O)(C2CCC2)CCS1(=O)=O ZINC000307499595 352626865 /nfs/dbraw/zinc/62/68/65/352626865.db2.gz RHMKXYSIRHKCOL-CBAPKCEASA-N 0 0 204.291 0.725 10 0 BCAERN Cc1cc(F)ccc1OS(N)(=O)=O ZINC000307507530 352631557 /nfs/dbraw/zinc/63/15/57/352631557.db2.gz ZPTYTYNPBSNLRB-UHFFFAOYSA-N 0 0 205.210 0.716 10 0 BCAERN C[C@H]([NH3+])c1cnc(Cn2cncn2)s1 ZINC000307512453 352632392 /nfs/dbraw/zinc/63/23/92/352632392.db2.gz POWUDWKTSRRPAH-LURJTMIESA-N 0 0 209.278 0.803 10 0 BCAERN Cn1cncc1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000236076611 180778352 /nfs/dbraw/zinc/77/83/52/180778352.db2.gz RTNWYMZHWRTNHP-WCBMZHEXSA-N 0 0 223.276 0.311 10 0 BCAERN Cc1nsc(Sc2nnn[n-]2)n1 ZINC000307624267 352691636 /nfs/dbraw/zinc/69/16/36/352691636.db2.gz ILNZPHPBHZBVPK-UHFFFAOYSA-N 0 0 200.252 0.511 10 0 BCAERN O=C1OCC[C@H]1N[C@@H]1CCC2(C1)OCCO2 ZINC000307630228 352712506 /nfs/dbraw/zinc/71/25/06/352712506.db2.gz NTBXWFQMESDNON-RKDXNWHRSA-N 0 0 227.260 0.187 10 0 BCAERN Cn1ncc(-c2nnc(N)o2)c1Br ZINC000307614884 352674961 /nfs/dbraw/zinc/67/49/61/352674961.db2.gz NTKQHBCBNOPDEZ-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN CC1(C)C[C@@]2(CO1)NC(=S)NC2=O ZINC000307668842 352749166 /nfs/dbraw/zinc/74/91/66/352749166.db2.gz RCEXZHALZFCXMH-QMMMGPOBSA-N 0 0 200.263 0.340 10 0 BCAERN O=S1(=O)CC(NCc2ccc(Cl)nc2)C1 ZINC000308880093 538105695 /nfs/dbraw/zinc/10/56/95/538105695.db2.gz PPKHEOUFAHFYHE-UHFFFAOYSA-N 0 0 246.719 0.622 10 0 BCAERN O=C(NC[C@H]1CCCC12CC2)[C@H]1COCCN1 ZINC000638794453 352841885 /nfs/dbraw/zinc/84/18/85/352841885.db2.gz DGGSYONTZHCEAD-GHMZBOCLSA-N 0 0 238.331 0.671 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)C1(C)C ZINC000307690988 352935324 /nfs/dbraw/zinc/93/53/24/352935324.db2.gz NYSDUWJDJOMVQD-JGVFFNPUSA-N 0 0 201.266 0.695 10 0 BCAERN Cc1cnc(C(=O)c2ncnn2C)cn1 ZINC000306467966 353016573 /nfs/dbraw/zinc/01/65/73/353016573.db2.gz MTHRQBYBCZBTJD-UHFFFAOYSA-N 0 0 203.205 0.145 10 0 BCAERN CC(C)[C@H](N)C(=O)N=S1(=O)CCCC1 ZINC000306223505 352997347 /nfs/dbraw/zinc/99/73/47/352997347.db2.gz YSPHNICCNKYIGJ-QMMMGPOBSA-N 0 0 218.322 0.758 10 0 BCAERN COC(=O)c1c(C)nc2[nH]ccn2c1=O ZINC000259692345 259431294 /nfs/dbraw/zinc/43/12/94/259431294.db2.gz TXOYJMIGTORTOA-UHFFFAOYSA-N 0 0 207.189 0.118 10 0 BCAERN Cc1ccnc(Cl)c1OS(N)(=O)=O ZINC000307702139 353001939 /nfs/dbraw/zinc/00/19/39/353001939.db2.gz SYXNTOYWFVQKJN-UHFFFAOYSA-N 0 0 222.653 0.626 10 0 BCAERN CC[C@@H](O)C(=O)N[C@@H]1CCCSC1 ZINC000306355086 353006783 /nfs/dbraw/zinc/00/67/83/353006783.db2.gz RNQNNGVSNMCRIJ-HTQZYQBOSA-N 0 0 203.307 0.769 10 0 BCAERN CC1(C)N[C@@H](C(=O)c2ccccc2)N(O)[C@]1(C)N ZINC000038803813 187937773 /nfs/dbraw/zinc/93/77/73/187937773.db2.gz KHBVHACDNIYEMB-YPMHNXCESA-N 0 0 249.314 0.943 10 0 BCAERN Cn1nccc1CCC(=O)N1CC(O)(C2CC2)C1 ZINC000330042510 180834991 /nfs/dbraw/zinc/83/49/91/180834991.db2.gz CCJUWSONWHVVFF-UHFFFAOYSA-N 0 0 249.314 0.336 10 0 BCAERN CO[C@@H]1COCC[C@]12[NH2+]C[C@H](C)S2 ZINC000307380642 353072008 /nfs/dbraw/zinc/07/20/08/353072008.db2.gz YLMLSKFLNNWMKT-DJLDLDEBSA-N 0 0 203.307 0.843 10 0 BCAERN CN1CCN(C)[C@@H](C(=O)c2ccco2)C1 ZINC000226061044 353072777 /nfs/dbraw/zinc/07/27/77/353072777.db2.gz SIZDNISQQPTQRA-SECBINFHSA-N 0 0 208.261 0.708 10 0 BCAERN C[C@H]1CSCCN1C(=O)C(F)(F)CN ZINC000307039194 353050983 /nfs/dbraw/zinc/05/09/83/353050983.db2.gz IZFSYMMWTIUDPQ-LURJTMIESA-N 0 0 224.276 0.544 10 0 BCAERN O=C(c1cc(Cl)ns1)N1CC(O)C1 ZINC000307131237 353056629 /nfs/dbraw/zinc/05/66/29/353056629.db2.gz GQVUFXSWBUQHNT-UHFFFAOYSA-N 0 0 218.665 0.613 10 0 BCAERN CC(C)(O)CNc1cc(C(=O)[O-])ccn1 ZINC000232524835 353106925 /nfs/dbraw/zinc/10/69/25/353106925.db2.gz BCPIUAKHSLZGPJ-UHFFFAOYSA-N 0 0 210.233 0.963 10 0 BCAERN CCn1cnc(C(=O)c2cnn(C)c2)c1 ZINC000307724220 353111440 /nfs/dbraw/zinc/11/14/40/353111440.db2.gz XOUPHQBFQUHYDI-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN CCS(=O)(=O)N1CC[C@@H](O)C[C@@H]1C ZINC000307724211 353111454 /nfs/dbraw/zinc/11/14/54/353111454.db2.gz XNBZLFOTAXGPPF-JGVFFNPUSA-N 0 0 207.295 0.181 10 0 BCAERN O=S1(=O)CC[C@H](Sc2c[nH]nn2)C1 ZINC000307728809 353115032 /nfs/dbraw/zinc/11/50/32/353115032.db2.gz FOFOOQBWBCVKLY-YFKPBYRVSA-N 0 0 219.291 0.084 10 0 BCAERN CN1CC(Nc2nsnc2Cl)C1 ZINC000307475204 353078634 /nfs/dbraw/zinc/07/86/34/353078634.db2.gz AZKXSOBYDVAAAX-UHFFFAOYSA-N 0 0 204.686 0.917 10 0 BCAERN Cc1nnc(S[C@@H]2COC[C@@H]2O)o1 ZINC000307551804 353084083 /nfs/dbraw/zinc/08/40/83/353084083.db2.gz ZMQBPUPEBIVMSR-NTSWFWBYSA-N 0 0 202.235 0.230 10 0 BCAERN CC(=O)c1cnn(Cc2cncn2C)c1 ZINC000307695068 353094216 /nfs/dbraw/zinc/09/42/16/353094216.db2.gz YZBGQYLEFCSPKO-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN O=S1(=O)CCN1Cc1nnc(Cl)s1 ZINC000307738932 353122386 /nfs/dbraw/zinc/12/23/86/353122386.db2.gz XSZRRMZHHSGVKU-UHFFFAOYSA-N 0 0 239.709 0.337 10 0 BCAERN S=C1N=NC(NCCN2CCOCC2)S1 ZINC000021948821 188008291 /nfs/dbraw/zinc/00/82/91/188008291.db2.gz JGQRQSINSZCDCR-UHFFFAOYSA-N 0 0 246.361 0.571 10 0 BCAERN C[C@H]1NC(=S)N(c2nccs2)C1=O ZINC000307747055 353124914 /nfs/dbraw/zinc/12/49/14/353124914.db2.gz XIPVVRUFWYYXGZ-SCSAIBSYSA-N 0 0 213.287 0.753 10 0 BCAERN CC(F)(F)C(=O)N[C@H]1CC[S@](=O)C1 ZINC000307746681 353125375 /nfs/dbraw/zinc/12/53/75/353125375.db2.gz WBSGDQXTLURLHJ-QSGQRGAGSA-N 0 0 211.233 0.279 10 0 BCAERN CC(C)(Nc1ncnc(Cl)c1N)C(N)=O ZINC000062364135 188013753 /nfs/dbraw/zinc/01/37/53/188013753.db2.gz FSJXFMUNQXLIDD-UHFFFAOYSA-N 0 0 229.671 0.388 10 0 BCAERN CC(=O)Cc1ccc(S(N)(=O)=O)cc1 ZINC000063022986 188014265 /nfs/dbraw/zinc/01/42/65/188014265.db2.gz LSECMASABNNRFU-UHFFFAOYSA-N 0 0 213.258 0.466 10 0 BCAERN Cn1ccs/c1=N\C(=O)[C@@H]1CCC[C@H]1[NH3+] ZINC000163227329 188048203 /nfs/dbraw/zinc/04/82/03/188048203.db2.gz LQEPMYMRJMEGMR-ZTTRWAGJSA-N 0 0 225.317 0.641 10 0 BCAERN OC[C@H]1COC[C@H](COCc2ccccc2)O1 ZINC000077312394 188048841 /nfs/dbraw/zinc/04/88/41/188048841.db2.gz KODWKCTWEHBMQH-STQMWFEESA-N 0 0 238.283 0.980 10 0 in-vitro BCAERN C[C@@H]1C[C@H](C(=O)Cc2ccn(C)n2)CO1 ZINC000229385423 353143191 /nfs/dbraw/zinc/14/31/91/353143191.db2.gz BWJJHTXPAKTVBN-BDAKNGLRSA-N 0 0 208.261 0.957 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1[C@H](C)CCC[C@H]1CN ZINC000252181249 363204786 /nfs/dbraw/zinc/20/47/86/363204786.db2.gz QBNQVLFHFXHDSQ-HLTSFMKQSA-N 0 0 200.282 0.661 10 0 BCAERN NC(=S)c1ncn([C@@H]2CCSC2)n1 ZINC000405230947 353148857 /nfs/dbraw/zinc/14/88/57/353148857.db2.gz ASOPOUCHFKQOAW-RXMQYKEDSA-N 0 0 214.319 0.590 10 0 BCAERN CCOC(=O)[C@@H](O)Cn1cc(Cl)c(N)n1 ZINC000308959608 538109642 /nfs/dbraw/zinc/10/96/42/538109642.db2.gz FPVXXXYALBSHIA-LURJTMIESA-N 0 0 233.655 0.043 10 0 BCAERN N#Cc1ccc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)nn1 ZINC000398839044 353166692 /nfs/dbraw/zinc/16/66/92/353166692.db2.gz JPHGFIOFWVSESK-NHCYSSNCSA-N 0 0 244.298 0.945 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@H]1CCCO1 ZINC000309068317 538110241 /nfs/dbraw/zinc/11/02/41/538110241.db2.gz ARKLGYQHRLUGPY-SECBINFHSA-N 0 0 216.233 0.313 10 0 BCAERN CCCn1nncc1[C@@H](O)c1cn[nH]c1 ZINC000309047828 538110249 /nfs/dbraw/zinc/11/02/49/538110249.db2.gz OCRSRQAZCZKBNA-VIFPVBQESA-N 0 0 207.237 0.493 10 0 BCAERN COC(=O)c1cnc(C[C@H](C)OC)[nH]c1=O ZINC000300981753 538111179 /nfs/dbraw/zinc/11/11/79/538111179.db2.gz YSNOMXKQBFQLFV-LURJTMIESA-N 0 0 226.232 0.546 10 0 BCAERN Cc1cc(NC(=O)[C@H]2COCCN2)cs1 ZINC000638993941 353227356 /nfs/dbraw/zinc/22/73/56/353227356.db2.gz GUOYQZLEUODBTG-SECBINFHSA-N 0 0 226.301 0.983 10 0 BCAERN NN1C(=S)N=NC1c1cncc(F)c1 ZINC000160137198 353250170 /nfs/dbraw/zinc/25/01/70/353250170.db2.gz YGXQMXSZEPGPQJ-UHFFFAOYSA-N 0 0 211.225 0.482 10 0 BCAERN C[C@H](c1ccncc1)N(C)S(N)(=O)=O ZINC000126521803 353250792 /nfs/dbraw/zinc/25/07/92/353250792.db2.gz UADYMJPSFINPNP-SSDOTTSWSA-N 0 0 215.278 0.278 10 0 BCAERN Cn1ncc(C(=O)NCC[C@@H]2CCCO2)c1N ZINC000134414336 538112301 /nfs/dbraw/zinc/11/23/01/538112301.db2.gz HLCOIFCJBFEIRS-QMMMGPOBSA-N 0 0 238.291 0.301 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2COCCN2)cs1 ZINC000638998797 353244537 /nfs/dbraw/zinc/24/45/37/353244537.db2.gz GUOYQZLEUODBTG-VIFPVBQESA-N 0 0 226.301 0.983 10 0 BCAERN Cc1nc([C@H]2NC(=S)NC2=O)cs1 ZINC000127175470 353265028 /nfs/dbraw/zinc/26/50/28/353265028.db2.gz FUNBPGQQTFKCKX-RXMQYKEDSA-N 0 0 213.287 0.908 10 0 BCAERN C[C@@H](O)C(C)(C)Nc1nc(N)ns1 ZINC000128999688 353307972 /nfs/dbraw/zinc/30/79/72/353307972.db2.gz JJAILPYYMOPFKA-SCSAIBSYSA-N 0 0 202.283 0.692 10 0 BCAERN C/C=C/C=C/C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000285072996 188268099 /nfs/dbraw/zinc/26/80/99/188268099.db2.gz ROMHOKAZZMHZKT-LPJSFPNVSA-N 0 0 225.288 0.727 10 0 BCAERN CC(=O)NC1CCC(O[N+](=O)[O-])CC1 ZINC000000005171 188271217 /nfs/dbraw/zinc/27/12/17/188271217.db2.gz ZGGZZKIXIOEJCM-UHFFFAOYSA-N 0 0 202.210 0.642 10 0 BCAERN CNC(=O)c1ccc(N)c(O[C@H]2CCOC2)c1 ZINC000090505251 188271454 /nfs/dbraw/zinc/27/14/54/188271454.db2.gz BMRNSTXLBXIPGZ-VIFPVBQESA-N 0 0 236.271 0.796 10 0 BCAERN C[C@@H]1CCCC[C@@H]1CNC(=O)[C@H]1COCCN1 ZINC000252172033 353296825 /nfs/dbraw/zinc/29/68/25/353296825.db2.gz ODIHSPHOUUIIDS-IJLUTSLNSA-N 0 0 240.347 0.917 10 0 BCAERN CC1(C)c2ccc(N)c(N)c2C(=O)NC1=O ZINC000038284035 188282935 /nfs/dbraw/zinc/28/29/35/188282935.db2.gz JBEITPZFEQEJLB-UHFFFAOYSA-N 0 0 219.244 0.399 10 0 BCAERN Cn1ccc(C(=O)CN2CCC[C@H](C(N)=O)C2)c1 ZINC000028659617 188283691 /nfs/dbraw/zinc/28/36/91/188283691.db2.gz XCIWMUOOISESFD-NSHDSACASA-N 0 0 249.314 0.405 10 0 BCAERN CC(C)[C@H](C)NS(=O)(=O)c1c[nH]cn1 ZINC000069947884 188284659 /nfs/dbraw/zinc/28/46/59/188284659.db2.gz PGNLYTCOCKGDIE-ZETCQYMHSA-N 0 0 217.294 0.733 10 0 BCAERN O=C(COc1cccc2cccnc21)NCCO ZINC000035100770 188284804 /nfs/dbraw/zinc/28/48/04/188284804.db2.gz PXYBRNTVEDNIOC-UHFFFAOYSA-N 0 0 246.266 0.722 10 0 BCAERN CCOC(=O)[C@@H](C)NC[C@@H](O)C1CC1 ZINC000070917305 188287675 /nfs/dbraw/zinc/28/76/75/188287675.db2.gz RHOAHXGDOVNKCR-VXNVDRBHSA-N 0 0 201.266 0.299 10 0 BCAERN CC(C)[C@H](CNC(=O)CCCC(=O)[O-])[NH+](C)C ZINC000037792130 188288181 /nfs/dbraw/zinc/28/81/81/188288181.db2.gz GMXRWRLODHCJHA-JTQLQIEISA-N 0 0 244.335 0.944 10 0 BCAERN C[C@H](N[C@@]1(C)CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000037907313 188289194 /nfs/dbraw/zinc/28/91/94/188289194.db2.gz QCTFBEOPFUFQET-WPRPVWTQSA-N 0 0 243.332 0.638 10 0 BCAERN CC(=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000038609566 188290583 /nfs/dbraw/zinc/29/05/83/188290583.db2.gz KVVNHTMDRVYYII-NSHDSACASA-N 0 0 245.282 0.700 10 0 BCAERN CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040470334 188291461 /nfs/dbraw/zinc/29/14/61/188291461.db2.gz IPYPWCAPHZFGRY-JGVFFNPUSA-N 0 0 228.292 0.435 10 0 BCAERN O=C([O-])c1nc(CN2CC[NH2+]CC2)cs1 ZINC000044381781 188296396 /nfs/dbraw/zinc/29/63/96/188296396.db2.gz IONBKNXGFLDVMJ-UHFFFAOYSA-N 0 0 227.289 0.247 10 0 BCAERN Cc1cccc(CNc2cncc3nnnn32)n1 ZINC000048346534 188297491 /nfs/dbraw/zinc/29/74/91/188297491.db2.gz BZJSTXDNAHIUAA-UHFFFAOYSA-N 0 0 241.258 0.835 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)NC1CCCC1 ZINC000049372591 188298296 /nfs/dbraw/zinc/29/82/96/188298296.db2.gz DASJZXHTZVCSDT-SECBINFHSA-N 0 0 242.319 0.586 10 0 BCAERN CC(C)=CC(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000051638945 188299764 /nfs/dbraw/zinc/29/97/64/188299764.db2.gz MSDFIDOSTYWUFZ-SNVBAGLBSA-N 0 0 240.303 0.570 10 0 BCAERN CC(C)[N@H+](C)CCNC(=O)N[C@@H](C)CC(=O)[O-] ZINC000054109309 188300599 /nfs/dbraw/zinc/30/05/99/188300599.db2.gz LKIUCXSWKSZFKB-VIFPVBQESA-N 0 0 245.323 0.489 10 0 BCAERN CC(C)[N@H+](C)CCn1cc(C(=O)[O-])ccc1=O ZINC000054133428 188300654 /nfs/dbraw/zinc/30/06/54/188300654.db2.gz TZJDLXOGZKTHBU-UHFFFAOYSA-N 0 0 238.287 0.887 10 0 BCAERN CC(C)(NC(=O)c1ccc(N)c(F)c1)C(N)=O ZINC000054413333 188300846 /nfs/dbraw/zinc/30/08/46/188300846.db2.gz YRHPEBTTZZUVEX-UHFFFAOYSA-N 0 0 239.250 0.402 10 0 BCAERN CCOC(=O)CCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000070204390 188305319 /nfs/dbraw/zinc/30/53/19/188305319.db2.gz KZCRLUWMRKOZAI-AOOOYVTPSA-N 0 0 243.303 0.966 10 0 BCAERN O=c1[nH]c2c(c(=O)[nH]1)CC1(CCC1)S2 ZINC000095835622 188321050 /nfs/dbraw/zinc/32/10/50/188321050.db2.gz VGOZMBQJXSCSDD-UHFFFAOYSA-N 0 0 210.258 0.634 10 0 BCAERN Cn1ncc(N)c1I ZINC000075843633 188309012 /nfs/dbraw/zinc/30/90/12/188309012.db2.gz XLLKMYHFAASDDF-UHFFFAOYSA-N 0 0 223.017 0.607 10 0 BCAERN C=CC(=O)N1CC[C@H]2NC(=O)CC[C@@H]2C1 ZINC000160150658 353314797 /nfs/dbraw/zinc/31/47/97/353314797.db2.gz AXQNSIDVKGDCID-RKDXNWHRSA-N 0 0 208.261 0.300 10 0 BCAERN Cc1cc(N)cnc1NCCS(C)(=O)=O ZINC000052812930 188333671 /nfs/dbraw/zinc/33/36/71/188333671.db2.gz CUOYRLJBQAUTOY-UHFFFAOYSA-N 0 0 229.305 0.429 10 0 BCAERN CC(C)Cn1cnc2[nH]c(=O)n(C)c(=O)c21 ZINC000000005232 188334112 /nfs/dbraw/zinc/33/41/12/188334112.db2.gz VCBURIAVUSLZHM-UHFFFAOYSA-N 0 0 222.248 0.079 10 0 BCAERN CSc1ccc(NC[C@@]2(O)CCOC2)nn1 ZINC000301864878 188336445 /nfs/dbraw/zinc/33/64/45/188336445.db2.gz UZQOIHSNESLPPS-JTQLQIEISA-N 0 0 241.316 0.762 10 0 BCAERN CN(C(=O)CC(=O)[O-])[C@@H]1CCC[N@H+](C)C1 ZINC000053251057 188339019 /nfs/dbraw/zinc/33/90/19/188339019.db2.gz MSOGBKYSGLCBNS-MRVPVSSYSA-N 0 0 214.265 0.014 10 0 BCAERN CC(C)=CCNC(=O)N[C@H]1CCc2ncnn2C1 ZINC000189142645 188348394 /nfs/dbraw/zinc/34/83/94/188348394.db2.gz QZHNGUOQCMTYQM-JTQLQIEISA-N 0 0 249.318 0.858 10 0 BCAERN C[C@H]1CN(c2ncns2)C[C@@H](CO)O1 ZINC000230006351 353421005 /nfs/dbraw/zinc/42/10/05/353421005.db2.gz RJIOVCMSIOFMGV-BQBZGAKWSA-N 0 0 215.278 0.124 10 0 BCAERN [NH3+][C@@H](CSc1nnc2ccccn21)C(=O)[O-] ZINC000061408353 188360135 /nfs/dbraw/zinc/36/01/35/188360135.db2.gz SEWZQZSZLIFFOV-LURJTMIESA-N 0 0 238.272 0.233 10 0 BCAERN CC1(C)CN(C[C@@H]([NH3+])C(=O)[O-])CCS1 ZINC000133374552 353417159 /nfs/dbraw/zinc/41/71/59/353417159.db2.gz ALVFKVMEHIKMSD-SSDOTTSWSA-N 0 0 218.322 0.226 10 0 BCAERN Cn1c(Cl)cnc1[C@@H]([NH3+])CC(=O)[O-] ZINC000300965719 363230636 /nfs/dbraw/zinc/23/06/36/363230636.db2.gz GSGOVRUJAVDCHF-BYPYZUCNSA-N 0 0 203.629 0.548 10 0 BCAERN [NH3+]C[C@H](C(=O)[O-])n1nnc2ccccc21 ZINC000300968608 363231295 /nfs/dbraw/zinc/23/12/95/363231295.db2.gz GYDNIVVXQSNCMH-MRVPVSSYSA-N 0 0 206.205 0.016 10 0 BCAERN CN(C(=O)C1COC1)[C@@H]1CCSC1 ZINC000135149482 353530088 /nfs/dbraw/zinc/53/00/88/353530088.db2.gz IQLUGPJFORGEPX-MRVPVSSYSA-N 0 0 201.291 0.597 10 0 BCAERN C[C@@H]1C(=O)NCCN1[C@H]1CCCCC1=O ZINC000252417251 363237461 /nfs/dbraw/zinc/23/74/61/363237461.db2.gz QOYDKTBAWCRYLK-BDAKNGLRSA-N 0 0 210.277 0.318 10 0 BCAERN CS(=O)(=O)Nc1ccc(F)nc1F ZINC000231794468 353655127 /nfs/dbraw/zinc/65/51/27/353655127.db2.gz LNTZMJFQHJPOFS-UHFFFAOYSA-N 0 0 208.189 0.731 10 0 BCAERN CS(=O)(=O)Nc1nccnc1Cl ZINC000137240213 353759556 /nfs/dbraw/zinc/75/95/56/353759556.db2.gz BSTFWRUDAAZPBM-UHFFFAOYSA-N 0 0 207.642 0.502 10 0 BCAERN CC(C)N(C)c1cc(C(N)=O)c(N)cn1 ZINC000232629784 353746948 /nfs/dbraw/zinc/74/69/48/353746948.db2.gz NHNSZGWYIQCAJI-UHFFFAOYSA-N 0 0 208.265 0.607 10 0 BCAERN Ic1cnn2c1NCC2 ZINC000299805513 181022300 /nfs/dbraw/zinc/02/23/00/181022300.db2.gz RKXGRNFCLSOQKL-UHFFFAOYSA-N 0 0 235.028 0.913 10 0 BCAERN CC1=CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000230877824 363326525 /nfs/dbraw/zinc/32/65/25/363326525.db2.gz UVNJAYISOQXWJN-VIFPVBQESA-N 0 0 208.261 0.301 10 0 BCAERN C[C@H]1COCCN1C(=O)C[C@@H]1CCOC1 ZINC000334575691 354107357 /nfs/dbraw/zinc/10/73/57/354107357.db2.gz DQCCNSUJEGJEHQ-UWVGGRQHSA-N 0 0 213.277 0.660 10 0 BCAERN C[C@@H]1COCC[C@]1(O)c1cnc(N)s1 ZINC000301028285 363341962 /nfs/dbraw/zinc/34/19/62/363341962.db2.gz QGVUSKCHWRLPEP-HZGVNTEJSA-N 0 0 214.290 0.969 10 0 BCAERN C[C@@H]1CC[C@@H](CSC[C@@H](O)CO)O1 ZINC000232017912 363359766 /nfs/dbraw/zinc/35/97/66/363359766.db2.gz VTNGDSXMNFRICM-VGMNWLOBSA-N 0 0 206.307 0.640 10 0 BCAERN N[C@H](C(=O)N1CCn2ccnc2C1)C(F)(F)F ZINC000334685054 354430765 /nfs/dbraw/zinc/43/07/65/354430765.db2.gz UKCFSUNFUSWNOV-SSDOTTSWSA-N 0 0 248.208 0.115 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)CC2(O)CCCC2)C1 ZINC000335096880 354636840 /nfs/dbraw/zinc/63/68/40/354636840.db2.gz IMQCNNNQFMGXHT-QWRGUYRKSA-N 0 0 241.331 0.911 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCO[C@@H]1C)C1CC1 ZINC000234581500 363425100 /nfs/dbraw/zinc/42/51/00/363425100.db2.gz UMSNKZKXWWILAB-SZEHBUNVSA-N 0 0 213.277 0.705 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCOC[C@@H]2O)[C@@H](C)O1 ZINC000630088081 363413140 /nfs/dbraw/zinc/41/31/40/363413140.db2.gz HOACXCCFKBNXSN-NZFPMDFQSA-N 0 0 243.303 0.066 10 0 BCAERN C[C@H](CNc1ncccc1N)[S@@](C)=O ZINC000229713400 354985703 /nfs/dbraw/zinc/98/57/03/354985703.db2.gz LUADMQMVDFQBHD-NXSYQRQQSA-N 0 0 213.306 0.843 10 0 BCAERN C[C@H](CNc1ncccc1N)[S@](C)=O ZINC000229713410 354985864 /nfs/dbraw/zinc/98/58/64/354985864.db2.gz LUADMQMVDFQBHD-UOWDBTKRSA-N 0 0 213.306 0.843 10 0 BCAERN CS(=O)(=O)[C@H]1CCN(C/C=C\Cl)C1 ZINC000308312608 355335069 /nfs/dbraw/zinc/33/50/69/355335069.db2.gz SXEVYHOHRFBFMX-LTMVXPGCSA-N 0 0 223.725 0.858 10 0 BCAERN CC(=O)NC1CN(C(=O)NCC(C)(C)C)C1 ZINC000189953767 355366968 /nfs/dbraw/zinc/36/69/68/355366968.db2.gz HQISNRNXBIFVLR-UHFFFAOYSA-N 0 0 227.308 0.562 10 0 BCAERN NC(N)N=NCc1ccc(Br)cc1 ZINC000071556871 181190719 /nfs/dbraw/zinc/19/07/19/181190719.db2.gz XOSKUGQQWQLWFL-UHFFFAOYSA-N 0 0 243.108 0.937 10 0 BCAERN C[C@H](N[C@H]1CCOC1=O)C(=O)Nc1ccccc1 ZINC000040177286 355398691 /nfs/dbraw/zinc/39/86/91/355398691.db2.gz VDOWIOFIZVZVDD-ONGXEEELSA-N 0 0 248.282 0.919 10 0 BCAERN CCc1nnc(CN(C)CCCCO)n1C ZINC000349948413 355534459 /nfs/dbraw/zinc/53/44/59/355534459.db2.gz VMVASWHYQPNPTI-UHFFFAOYSA-N 0 0 226.324 0.582 10 0 BCAERN CC[C@H](CO)NC(=O)N1CCC(OC)CC1 ZINC000349962227 355540998 /nfs/dbraw/zinc/54/09/98/355540998.db2.gz FPSFDMFSEGPPLJ-SECBINFHSA-N 0 0 230.308 0.578 10 0 BCAERN N=C(N)c1nccnc1OCC1CCOCC1 ZINC000054380997 181197584 /nfs/dbraw/zinc/19/75/84/181197584.db2.gz CUSWAXWUQPUBDJ-UHFFFAOYSA-N 0 0 236.275 0.566 10 0 BCAERN NC1=NC(=O)N[C@@H]1c1ncc(Cl)s1 ZINC000223344486 355738171 /nfs/dbraw/zinc/73/81/71/355738171.db2.gz GIOFRWYNFVWVSY-VKHMYHEASA-N 0 0 216.653 0.918 10 0 BCAERN C[C@H]1OCC[C@@H]1c1nc(N)nc(=S)[nH]1 ZINC000137325956 355771371 /nfs/dbraw/zinc/77/13/71/355771371.db2.gz VOSAYSUKSDUHLA-UHNVWZDZSA-N 0 0 212.278 0.635 10 0 BCAERN C[C@H]1OCC[C@@H]1c1nc(N)nc(Cl)n1 ZINC000137349807 355806076 /nfs/dbraw/zinc/80/60/76/355806076.db2.gz FLPWINBHOCRVDW-UHNVWZDZSA-N 0 0 214.656 1.000 10 0 BCAERN NC(=O)C1(NCC(F)(F)F)CCOCC1 ZINC000037971589 181214292 /nfs/dbraw/zinc/21/42/92/181214292.db2.gz YDVAKAKDNCRSPF-UHFFFAOYSA-N 0 0 226.198 0.173 10 0 BCAERN NC(=O)C1CCC(NCc2csnn2)CC1 ZINC000037152756 181216516 /nfs/dbraw/zinc/21/65/16/181216516.db2.gz KGFARDCRTIOBES-UHFFFAOYSA-N 0 0 240.332 0.672 10 0 BCAERN CCCN(CC)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261976992 535294001 /nfs/dbraw/zinc/29/40/01/535294001.db2.gz RGPPXQGZKLUCFN-ZJUUUORDSA-N 0 0 214.309 0.622 10 0 BCAERN C/C(=C\C[N@H+]1C[C@H](O)CC[C@H]1C)C(=O)[O-] ZINC000399289149 355921533 /nfs/dbraw/zinc/92/15/33/355921533.db2.gz LUPHSIVWEQDVTC-STFJZOTBSA-N 0 0 213.277 0.863 10 0 BCAERN CC1(C)C[C@@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223456741 355923308 /nfs/dbraw/zinc/92/33/08/355923308.db2.gz JZNIIDNEBDMEML-LURJTMIESA-N 0 0 215.278 0.487 10 0 BCAERN NC(=O)CC1CCN(CC(=O)c2ccc[nH]2)CC1 ZINC000042253869 181219474 /nfs/dbraw/zinc/21/94/74/181219474.db2.gz QXGMKWZNDDSLRW-UHFFFAOYSA-N 0 0 249.314 0.785 10 0 BCAERN C[C@@H]1C[C@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223462337 355930018 /nfs/dbraw/zinc/93/00/18/355930018.db2.gz DBICCLLZUMKENH-PHDIDXHHSA-N 0 0 201.251 0.096 10 0 BCAERN CCOC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000167082648 355956003 /nfs/dbraw/zinc/95/60/03/355956003.db2.gz KIOHRZQBCREHBE-QMMMGPOBSA-N 0 0 228.292 0.054 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc(Cl)s1 ZINC000020056895 181234903 /nfs/dbraw/zinc/23/49/03/181234903.db2.gz HKOQTBJWSJYKPT-UHFFFAOYSA-N 0 0 204.682 0.976 10 0 BCAERN NC(=O)C[NH2+]CC1(O)CCCCCC1 ZINC000037883116 181236135 /nfs/dbraw/zinc/23/61/35/181236135.db2.gz HGIDYWLLNZMHHO-UHFFFAOYSA-N 0 0 200.282 0.147 10 0 BCAERN NC(=O)CNc1ccc2cc(N)ccc2n1 ZINC000035343273 181236624 /nfs/dbraw/zinc/23/66/24/181236624.db2.gz OAHDKWRUEWFBJY-UHFFFAOYSA-N 0 0 216.244 0.714 10 0 BCAERN NC(=O)COc1ccc(CNc2cn[nH]c2)cc1 ZINC000035764002 181239075 /nfs/dbraw/zinc/23/90/75/181239075.db2.gz UZPYGBRCHNCBGC-UHFFFAOYSA-N 0 0 246.270 0.886 10 0 BCAERN NC(=O)COc1cccc(N[C@@H]2CCOC2)c1 ZINC000109430363 181239429 /nfs/dbraw/zinc/23/94/29/181239429.db2.gz JNPKABQWJOKBFX-SNVBAGLBSA-N 0 0 236.271 0.752 10 0 BCAERN NC(=O)CCNc1cnc2ccccc2n1 ZINC000048400179 181226515 /nfs/dbraw/zinc/22/65/15/181226515.db2.gz MIILKBYHFMVYDZ-UHFFFAOYSA-N 0 0 216.244 0.917 10 0 BCAERN NC(=O)CCNC1N=NC(=S)S1 ZINC000036747545 181226827 /nfs/dbraw/zinc/22/68/27/181226827.db2.gz QNXBFGMOJVOFOR-UHFFFAOYSA-N 0 0 204.280 0.114 10 0 BCAERN NC(=O)CCOc1cc2c(cc1C=O)OCO2 ZINC000042875127 181226864 /nfs/dbraw/zinc/22/68/64/181226864.db2.gz VOMRYHZFQJBHNH-UHFFFAOYSA-N 0 0 237.211 0.482 10 0 BCAERN NC(=O)CC[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000075423299 181227801 /nfs/dbraw/zinc/22/78/01/181227801.db2.gz BBUJGGQUSKNINS-SNVBAGLBSA-N 0 0 236.271 0.495 10 0 BCAERN NC(=O)CN(c1ncccc1N)C1CCCC1 ZINC000042428248 181229379 /nfs/dbraw/zinc/22/93/79/181229379.db2.gz VGWONGIPQXSOGN-UHFFFAOYSA-N 0 0 234.303 0.898 10 0 BCAERN CCn1c(C)nnc1CN1C[C@H](O)[C@@H](C)C1 ZINC000351821230 356090912 /nfs/dbraw/zinc/09/09/12/356090912.db2.gz GZJUISBJTYLJTJ-WPRPVWTQSA-N 0 0 224.308 0.419 10 0 BCAERN NC(=O)NC(=O)CN1CCC[C@@H]1c1ccco1 ZINC000116297324 181254255 /nfs/dbraw/zinc/25/42/55/181254255.db2.gz XNUYDXMOHOFTRP-MRVPVSSYSA-N 0 0 237.259 0.611 10 0 BCAERN NC(=O)NC(=O)[C@@H]1CCc2ccccc21 ZINC000026479777 181255602 /nfs/dbraw/zinc/25/56/02/181255602.db2.gz XEKVNXCIOZAPEE-SECBINFHSA-N 0 0 204.229 0.911 10 0 BCAERN NC(=O)NC(=O)COc1ccc(N)c(Cl)c1 ZINC000050470705 181255605 /nfs/dbraw/zinc/25/56/05/181255605.db2.gz CFMKYFQVMSKOEW-UHFFFAOYSA-N 0 0 243.650 0.496 10 0 BCAERN NC(=O)Nc1ccc(C(=O)Nc2ncc[nH]2)cc1 ZINC000070155921 181262775 /nfs/dbraw/zinc/26/27/75/181262775.db2.gz URNBRZLXGXSJPV-UHFFFAOYSA-N 0 0 245.242 0.575 10 0 BCAERN O=Cc1nc(Cl)c2c(n1)NC(=O)CC2 ZINC000142297670 356244508 /nfs/dbraw/zinc/24/45/08/356244508.db2.gz QEMDDYARGJZGEA-UHFFFAOYSA-N 0 0 211.608 0.827 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCSC[C@H]2CO)C1 ZINC000336126546 134092992 /nfs/dbraw/zinc/09/29/92/134092992.db2.gz NKQJPTXOWYXMBZ-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN CCCCOC[C@@H](O)CN1C(=O)C[C@@H](C)C1=O ZINC000193253895 356311582 /nfs/dbraw/zinc/31/15/82/356311582.db2.gz LGXOXYGYEAQLOD-ZJUUUORDSA-N 0 0 243.303 0.559 10 0 BCAERN NC(=O)[C@@H]1COCCN1CCc1ccccc1 ZINC000092229751 181272193 /nfs/dbraw/zinc/27/21/93/181272193.db2.gz YEJKLSPGFAUNGB-LBPRGKRZSA-N 0 0 234.299 0.415 10 0 BCAERN C[C@@H]1CN(OCc2ccccc2)C(=O)[C@@H]1O ZINC000137535254 356424114 /nfs/dbraw/zinc/42/41/14/356424114.db2.gz WWHNSZSTQUESSK-MWLCHTKSSA-N 0 0 221.256 0.957 10 0 BCAERN NC(=O)[C@@]1(O)CCCN(C(=O)CCC2CC2)C1 ZINC000375756674 181276197 /nfs/dbraw/zinc/27/61/97/181276197.db2.gz WWKQGUMQVLBEHF-GFCCVEGCSA-N 0 0 240.303 0.015 10 0 BCAERN CSCC(=O)[C@@H]1CCCCS1(=O)=O ZINC000167751996 356435719 /nfs/dbraw/zinc/43/57/19/356435719.db2.gz BWEFNVPFSHSZEG-QMMMGPOBSA-N 0 0 222.331 0.886 10 0 BCAERN C[C@H](C1N=NC(=S)N1C)S(C)(=O)=O ZINC000167784050 356438255 /nfs/dbraw/zinc/43/82/55/356438255.db2.gz MSKHPAUKXLEEIH-SCSAIBSYSA-N 0 0 221.307 0.209 10 0 BCAERN CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O ZINC000146236841 356485930 /nfs/dbraw/zinc/48/59/30/356485930.db2.gz FUQXYPLSMHKAGB-ZETCQYMHSA-N 0 0 246.307 0.397 10 0 BCAERN NC(=O)c1c(Br)ccn1N ZINC000142156688 356467298 /nfs/dbraw/zinc/46/72/98/356467298.db2.gz CSLGMDFJSFRLRK-UHFFFAOYSA-N 0 0 204.027 0.063 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)NCC1CC1 ZINC000420759447 192258436 /nfs/dbraw/zinc/25/84/36/192258436.db2.gz IMOXHDHGFRIFGA-WCBMZHEXSA-N 0 0 212.293 0.951 10 0 BCAERN NC(=O)[C@H](O)c1c(F)cccc1Cl ZINC000039393245 181278344 /nfs/dbraw/zinc/27/83/44/181278344.db2.gz SRYYLXDOTXDYQW-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN CN(C1CCC1)S(=O)(=O)CC1(C)COC1 ZINC000336166272 134113605 /nfs/dbraw/zinc/11/36/05/134113605.db2.gz UKBKDXMVDUXQJI-UHFFFAOYSA-N 0 0 233.333 0.837 10 0 BCAERN NC(=O)[C@H]1COCCN1Cc1cccc(F)c1 ZINC000092231460 181283681 /nfs/dbraw/zinc/28/36/81/181283681.db2.gz URXYEMBSFIWAQW-LLVKDONJSA-N 0 0 238.262 0.512 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](O)CC[C@@H]1C ZINC000421032728 192310027 /nfs/dbraw/zinc/31/00/27/192310027.db2.gz ZDHUPDOYHCZTMT-UWVGGRQHSA-N 0 0 239.323 0.599 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC(=O)N1 ZINC000387075224 363491598 /nfs/dbraw/zinc/49/15/98/363491598.db2.gz XVBCJDHWUXELHD-QEYWKRMJSA-N 0 0 222.288 0.379 10 0 BCAERN NC(=O)c1cc(-n2cccn2)ccc1N ZINC000044375788 181286948 /nfs/dbraw/zinc/28/69/48/181286948.db2.gz BFJJAMBFEYCIGU-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN NC(=O)c1cc(-c2ccncc2)c[nH]c1=O ZINC000034064717 181287482 /nfs/dbraw/zinc/28/74/82/181287482.db2.gz JQVJXOJHWJIKSQ-UHFFFAOYSA-N 0 0 215.212 0.536 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](C2CCOCC2)C[NH2+]1 ZINC000675059558 538484163 /nfs/dbraw/zinc/48/41/63/538484163.db2.gz IVLGMEVWJSHEDS-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN CNS(=O)(=O)C[C@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000675055471 538475640 /nfs/dbraw/zinc/47/56/40/538475640.db2.gz UHVUFMDGPNYJRZ-BRPSZJMVSA-N 0 0 221.322 0.739 10 0 BCAERN Cc1nnc(CNC(=O)N[C@H](C)C(C)C)[nH]1 ZINC000675055972 538477150 /nfs/dbraw/zinc/47/71/50/538477150.db2.gz FTVDUSCSUPOTHH-SSDOTTSWSA-N 0 0 225.296 0.957 10 0 BCAERN CC(=O)CCn1cc(CN(C)C(C)=O)nn1 ZINC000675056122 538477696 /nfs/dbraw/zinc/47/76/96/538477696.db2.gz CSMFAMIBFFBUKS-UHFFFAOYSA-N 0 0 224.264 0.236 10 0 BCAERN [NH3+]C[C@H](O)Cc1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056200 538477874 /nfs/dbraw/zinc/47/78/74/538477874.db2.gz LNLQJIBVILVNFA-SSDOTTSWSA-N 0 0 235.243 0.123 10 0 BCAERN CNC(=O)[C@H]1CC[C@@H](C(=O)OC(C)(C)C)NC1 ZINC000675056210 538477910 /nfs/dbraw/zinc/47/79/10/538477910.db2.gz LSJRTQSZVVWHLJ-IUCAKERBSA-N 0 0 242.319 0.442 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000675061294 538486700 /nfs/dbraw/zinc/48/67/00/538486700.db2.gz YYDQHNYAURTHCO-NTZNESFSSA-N 0 0 239.315 0.786 10 0 BCAERN C[C@@H](NC(=O)c1ccccn1)C(N)=S ZINC000040351905 356652161 /nfs/dbraw/zinc/65/21/61/356652161.db2.gz ZASCKDOFHGFZMO-ZCFIWIBFSA-N 0 0 209.274 0.486 10 0 BCAERN O=c1c(-c2ccncc2)cnc2n1[C@@H](O)CN2 ZINC000675062400 538488641 /nfs/dbraw/zinc/48/86/41/538488641.db2.gz CUYJDKMABVUTKT-VIFPVBQESA-N 0 0 230.227 0.222 10 0 BCAERN O=c1c(-c2ccc(F)o2)cnc2n1[C@H](O)CN2 ZINC000675062459 538488762 /nfs/dbraw/zinc/48/87/62/538488762.db2.gz GACMMPZLOSBGRD-MRVPVSSYSA-N 0 0 237.190 0.559 10 0 BCAERN CN(CC[C@H]1CCCCNC1=O)S(C)(=O)=O ZINC000675067940 538495677 /nfs/dbraw/zinc/49/56/77/538495677.db2.gz PBYBPXCTPPRBAW-SECBINFHSA-N 0 0 248.348 0.184 10 0 BCAERN CC(C)[C@@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675069763 538499199 /nfs/dbraw/zinc/49/91/99/538499199.db2.gz YDCFGWDPOZGHCI-ZETCQYMHSA-N 0 0 224.264 0.667 10 0 BCAERN O=C([O-])c1nnc2n1CCC[NH2+][C@H]2CCF ZINC000675069740 538499555 /nfs/dbraw/zinc/49/95/55/538499555.db2.gz XTRRMHMZAILLCS-LURJTMIESA-N 0 0 228.227 0.370 10 0 BCAERN O=C(N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]12)C1CC1 ZINC000675070265 538499975 /nfs/dbraw/zinc/49/99/75/538499975.db2.gz NKHRFGHPEKMDMJ-GRLWKWRFSA-N 0 0 209.289 0.920 10 0 BCAERN CCOC(=O)[C@@H](SC[C@H](O)CO)C(C)C ZINC000179863860 366326008 /nfs/dbraw/zinc/32/60/08/366326008.db2.gz UPJHTNATUVXLDP-BDAKNGLRSA-N 0 0 236.333 0.661 10 0 BCAERN CC[C@H](C(N)=S)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000040365150 356672416 /nfs/dbraw/zinc/67/24/16/356672416.db2.gz BQRSJIPFBIVPKR-NGJCXOISSA-N 0 0 212.274 0.056 10 0 BCAERN CO[C@@H](C[S@](N)=O)C1CCOCC1 ZINC000675071141 538501662 /nfs/dbraw/zinc/50/16/62/538501662.db2.gz IFVWJVVGJHYZGC-ISVAXAHUSA-N 0 0 207.295 0.050 10 0 BCAERN C[C@H](C(N)=S)N1C(=O)CCCCC1=O ZINC000040365138 356672695 /nfs/dbraw/zinc/67/26/95/356672695.db2.gz GOWUNHDDABKNEP-ZCFIWIBFSA-N 0 0 214.290 0.590 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([S@@](N)=O)C1 ZINC000675071091 538502029 /nfs/dbraw/zinc/50/20/29/538502029.db2.gz GYXAIZLHFDRWFK-ZIDLFYJRSA-N 0 0 234.321 0.618 10 0 BCAERN Cn1ncc(N)c1-c1ccc(C(N)=O)s1 ZINC000675071228 538502047 /nfs/dbraw/zinc/50/20/47/538502047.db2.gz YRLFLINVGCGJEY-UHFFFAOYSA-N 0 0 222.273 0.830 10 0 BCAERN COC(=O)C1CCC([S@@](N)=O)CC1 ZINC000675072017 538502740 /nfs/dbraw/zinc/50/27/40/538502740.db2.gz VMSDAGYKUYSOMX-RBEJAIPDSA-N 0 0 205.279 0.341 10 0 BCAERN N[S@](=O)[C@H]1CCCN(C(=O)C2CCCC2)C1 ZINC000675072176 538503314 /nfs/dbraw/zinc/50/33/14/538503314.db2.gz ZTEDLZVSZYNOSY-MGPLVRAMSA-N 0 0 244.360 0.790 10 0 BCAERN O=C([O-])c1cn(C[C@H]2CCCC[NH2+]C2)nn1 ZINC000675072874 538504110 /nfs/dbraw/zinc/50/41/10/538504110.db2.gz OECJODJHPNNCBJ-QMMMGPOBSA-N 0 0 224.264 0.366 10 0 BCAERN CCS(=O)(=O)[N-]c1nc(C[NH3+])cs1 ZINC000675073350 538505559 /nfs/dbraw/zinc/50/55/59/538505559.db2.gz NLRYICGMVXHKTP-UHFFFAOYSA-N 0 0 221.307 0.363 10 0 BCAERN COC(=O)[C@H]1CCN(c2cc(C=O)ccn2)C1 ZINC000675069367 538498164 /nfs/dbraw/zinc/49/81/64/538498164.db2.gz WNITVHJTQWVOPD-JTQLQIEISA-N 0 0 234.255 0.893 10 0 BCAERN COCC(=O)c1cnnn1CCSC ZINC000675079789 538518678 /nfs/dbraw/zinc/51/86/78/538518678.db2.gz HXWCHKDILXQNAK-UHFFFAOYSA-N 0 0 215.278 0.470 10 0 BCAERN CC(C)(C)OC(=O)NO[C@@H](CO)[C@@H]1CCOC1 ZINC000675080856 538520784 /nfs/dbraw/zinc/52/07/84/538520784.db2.gz WVEXFPUVSZNLDW-BDAKNGLRSA-N 0 0 247.291 0.840 10 0 BCAERN O=S1(=O)CC[C@@H](CC(F)(F)F)N1 ZINC000675081999 538522538 /nfs/dbraw/zinc/52/25/38/538522538.db2.gz QHLIYJKNTONEEY-BYPYZUCNSA-N 0 0 203.185 0.631 10 0 BCAERN Nc1cccn(CC[C@@H]2CCCO2)c1=O ZINC000083526963 538512566 /nfs/dbraw/zinc/51/25/66/538512566.db2.gz FAJVALWZEHZHGF-VIFPVBQESA-N 0 0 208.261 1.000 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H](n2cncn2)C1 ZINC000086604682 538558057 /nfs/dbraw/zinc/55/80/57/538558057.db2.gz OMJZMSHUDZMAPL-IONNQARKSA-N 0 0 210.237 0.175 10 0 BCAERN CCOC(=O)[C@H]1O[C@]12CCCOCC2 ZINC000084324626 538531053 /nfs/dbraw/zinc/53/10/53/538531053.db2.gz PZNOCLAXMPTRCO-SCZZXKLOSA-N 0 0 200.234 0.888 10 0 BCAERN COCCN1Cc2cccc(N)c2C1=O ZINC000220173791 538536322 /nfs/dbraw/zinc/53/63/22/538536322.db2.gz IGJBNVHIPGZAHC-UHFFFAOYSA-N 0 0 206.245 0.871 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H](n2cncn2)C1 ZINC000086604683 538558362 /nfs/dbraw/zinc/55/83/62/538558362.db2.gz OMJZMSHUDZMAPL-APPZFPTMSA-N 0 0 210.237 0.175 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000085275177 538538235 /nfs/dbraw/zinc/53/82/35/538538235.db2.gz AZRQLRJVXWCXTH-SFYZADRCSA-N 0 0 233.626 0.924 10 0 BCAERN NS(=O)(=O)C[C@H]1Cc2ccccc2O1 ZINC000085537558 538541248 /nfs/dbraw/zinc/54/12/48/538541248.db2.gz CFXRJAMMNPBZKC-MRVPVSSYSA-N 0 0 213.258 0.279 10 0 BCAERN CCc1cnn(C[C@H](NC)C(=O)OC)c1 ZINC000402035687 538542775 /nfs/dbraw/zinc/54/27/75/538542775.db2.gz YZWCFRFCFOGBCQ-VIFPVBQESA-N 0 0 211.265 0.207 10 0 BCAERN C[C@]([NH3+])(Cn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402027910 538543040 /nfs/dbraw/zinc/54/30/40/538543040.db2.gz XCASURDSGBYIAP-JTQLQIEISA-N 0 0 209.249 0.563 10 0 BCAERN COC(=O)[C@H]1C(=O)C(C)(C)OC1(C)C ZINC000086927001 538561999 /nfs/dbraw/zinc/56/19/99/538561999.db2.gz YAKXRLBJQZUQNH-ZCFIWIBFSA-N 0 0 200.234 0.932 10 0 BCAERN Cc1cn(CCc2cnccn2)nc1N ZINC000402797403 538549627 /nfs/dbraw/zinc/54/96/27/538549627.db2.gz NMWQVJLWNBCVRM-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN COC(=O)[C@@]1(C(C)C)O[C@]12CCOC2 ZINC000086182751 538551948 /nfs/dbraw/zinc/55/19/48/538551948.db2.gz QBCGPWRHWLTNFV-VHSXEESVSA-N 0 0 200.234 0.744 10 0 BCAERN COC(=O)[C@]1(C(C)C)O[C@@]12CCOC2 ZINC000086182743 538552854 /nfs/dbraw/zinc/55/28/54/538552854.db2.gz QBCGPWRHWLTNFV-ZJUUUORDSA-N 0 0 200.234 0.744 10 0 BCAERN CCOC(=O)Cn1cc(N)c(C)cc1=O ZINC000086237633 538553669 /nfs/dbraw/zinc/55/36/69/538553669.db2.gz KIEGXFWDEFDPFF-UHFFFAOYSA-N 0 0 210.233 0.302 10 0 BCAERN Cc1cc(=O)n(C[C@@H]2CCOC2)cc1N ZINC000086237709 538553995 /nfs/dbraw/zinc/55/39/95/538553995.db2.gz VWJQYEHWOOUSLB-VIFPVBQESA-N 0 0 208.261 0.775 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCCOCC2 ZINC000084324629 538530012 /nfs/dbraw/zinc/53/00/12/538530012.db2.gz PZNOCLAXMPTRCO-WPRPVWTQSA-N 0 0 200.234 0.888 10 0 BCAERN C[C@@H](O)Cn1cc(N)cc(Br)c1=O ZINC000087606974 538568418 /nfs/dbraw/zinc/56/84/18/538568418.db2.gz QNZFKDVPEFBELN-RXMQYKEDSA-N 0 0 247.092 0.574 10 0 BCAERN COCCn1cc(N)cc(Br)c1=O ZINC000087606915 538568557 /nfs/dbraw/zinc/56/85/57/538568557.db2.gz WUDJWTWGUGMFKT-UHFFFAOYSA-N 0 0 247.092 0.839 10 0 BCAERN Cn1cncc1CCCn1cc(N)nn1 ZINC000314185173 538593289 /nfs/dbraw/zinc/59/32/89/538593289.db2.gz LRANMQKDBNFGBQ-UHFFFAOYSA-N 0 0 206.253 0.227 10 0 BCAERN Cc1nc(Cn2cc(N)nn2)sc1C ZINC000087398850 538567239 /nfs/dbraw/zinc/56/72/39/538567239.db2.gz BYQBDUKJARSXCK-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000324124958 356743870 /nfs/dbraw/zinc/74/38/70/356743870.db2.gz HIRWKTDHZOZLGM-DTWKUNHWSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1nn(C)c(Cl)c1Cn1cnc(N)n1 ZINC000135138168 538617446 /nfs/dbraw/zinc/61/74/46/538617446.db2.gz QUUUDBIWSGXRCF-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN NC(=O)c1cc(C=O)ncc1OC1CC1 ZINC000095741746 181288946 /nfs/dbraw/zinc/28/89/46/181288946.db2.gz WNAOLYGOAUWATM-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN CCCc1c(Cl)[nH]c(=O)n(C)c1=O ZINC000001584144 356980140 /nfs/dbraw/zinc/98/01/40/356980140.db2.gz AELAEAWCPNYMJD-UHFFFAOYSA-N 0 0 202.641 0.680 10 0 BCAERN CNC(=S)N1CCO[C@@H]2CCC[C@H]21 ZINC000053534720 357033648 /nfs/dbraw/zinc/03/36/48/357033648.db2.gz TWJPPTHFTXFYKW-HTQZYQBOSA-N 0 0 200.307 0.744 10 0 BCAERN CCN1CC[NH+](C[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000258570040 538789040 /nfs/dbraw/zinc/78/90/40/538789040.db2.gz CXFQXGRTIJXCDW-UWVGGRQHSA-N 0 0 212.293 0.345 10 0 BCAERN COC(=O)NCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130994063 325107173 /nfs/dbraw/zinc/10/71/73/325107173.db2.gz SJXBBXAUXVVPDL-RKDXNWHRSA-N 0 0 244.291 0.368 10 0 BCAERN Cn1nncc1CN1CC(n2cccn2)C1 ZINC000585571095 538802732 /nfs/dbraw/zinc/80/27/32/538802732.db2.gz ZGOIINUKCUHLRW-UHFFFAOYSA-N 0 0 218.264 0.069 10 0 BCAERN NC(=O)c1cc(N)cnc1OC1CCC1 ZINC000050519055 181290270 /nfs/dbraw/zinc/29/02/70/181290270.db2.gz IPACFHYUXLALMN-UHFFFAOYSA-N 0 0 207.233 0.694 10 0 BCAERN c1cnn(C2CN(Cc3cocn3)C2)c1 ZINC000585569952 538803851 /nfs/dbraw/zinc/80/38/51/538803851.db2.gz FQZRRAZOJXSKMZ-UHFFFAOYSA-N 0 0 204.233 0.928 10 0 BCAERN CNS(=O)(=O)Nc1ccc(C)c(O)c1 ZINC000160642752 357155870 /nfs/dbraw/zinc/15/58/70/357155870.db2.gz SJBFPLOMNNRHPO-UHFFFAOYSA-N 0 0 216.262 0.577 10 0 BCAERN CO[C@@]1(C(=O)NCCC2CC2)CCOC1 ZINC000356039402 538806786 /nfs/dbraw/zinc/80/67/86/538806786.db2.gz OMVBEJFBTTZFTM-NSHDSACASA-N 0 0 213.277 0.708 10 0 BCAERN CC1(C)C[NH+]=C(NCC(N)=O)SC1 ZINC000168721667 357196340 /nfs/dbraw/zinc/19/63/40/357196340.db2.gz UJWHZFUKHMKOTR-UHFFFAOYSA-N 0 0 201.295 0.190 10 0 BCAERN O=C(c1cccnc1)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000404015305 357216839 /nfs/dbraw/zinc/21/68/39/357216839.db2.gz RFCACNNUTMJIGT-NWDGAFQWSA-N 0 0 247.298 0.285 10 0 BCAERN Cc1ccc(S(=O)(=O)NN)c(Cl)c1 ZINC000035431044 357241303 /nfs/dbraw/zinc/24/13/03/357241303.db2.gz VUUVGERZOKWWON-UHFFFAOYSA-N 0 0 220.681 0.800 10 0 BCAERN Cc1ccc(F)c(S(=O)(=O)NN)c1 ZINC000035431030 357241329 /nfs/dbraw/zinc/24/13/29/357241329.db2.gz FIMMEZOAWMPZBD-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN NNS(=O)(=O)c1cc(F)cc(F)c1 ZINC000035431082 357241464 /nfs/dbraw/zinc/24/14/64/357241464.db2.gz BPWMFIJATBCXRC-UHFFFAOYSA-N 0 0 208.189 0.117 10 0 BCAERN O=Cc1c(-n2cncn2)nc2sccn12 ZINC000035428472 357238015 /nfs/dbraw/zinc/23/80/15/357238015.db2.gz ZBNIIGXYIIYGCG-UHFFFAOYSA-N 0 0 219.229 0.789 10 0 BCAERN O=C([O-])[C@@H]1CSC([C@@H]2CCC[NH2+]C2)=N1 ZINC000259579264 538824542 /nfs/dbraw/zinc/82/45/42/538824542.db2.gz XALKQFWOLJXIHP-RQJHMYQMSA-N 0 0 214.290 0.585 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@H](F)C2)CCOC1 ZINC000583700169 357274232 /nfs/dbraw/zinc/27/42/32/357274232.db2.gz MMOZJTWJIISVHX-GXSJLCMTSA-N 0 0 231.267 0.752 10 0 BCAERN NC(=O)c1cc(NC2(CO)CCCC2)ccn1 ZINC000053070954 181291193 /nfs/dbraw/zinc/29/11/93/181291193.db2.gz IXBAYRQKMOOMNU-UHFFFAOYSA-N 0 0 235.287 0.898 10 0 BCAERN C[C@@H]1NCC(=O)N1C[C@@H]1CCCS1 ZINC000130103975 357499354 /nfs/dbraw/zinc/49/93/54/357499354.db2.gz QWXLPXQMDWCOLQ-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)Cc1ncnn1C ZINC000168862120 357487582 /nfs/dbraw/zinc/48/75/82/357487582.db2.gz BEGJERCMNJMERB-YUMQZZPRSA-N 0 0 209.249 0.352 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cc(C)n(C)n1 ZINC000260938920 538854557 /nfs/dbraw/zinc/85/45/57/538854557.db2.gz IHWLGGFLMYQJNG-UHFFFAOYSA-N 0 0 221.220 0.300 10 0 BCAERN CN(C)S(=O)(=O)Nc1ncccc1Cl ZINC000231771308 357628320 /nfs/dbraw/zinc/62/83/20/357628320.db2.gz QBKQJEKAWJDIBP-UHFFFAOYSA-N 0 0 235.696 0.953 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)COCC1CC1 ZINC000188841975 357592019 /nfs/dbraw/zinc/59/20/19/357592019.db2.gz AHLOFFCCNNRMIV-VIFPVBQESA-N 0 0 240.303 0.150 10 0 BCAERN CCCCOCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188900441 357595957 /nfs/dbraw/zinc/59/59/57/357595957.db2.gz UMRREGPTYQELKE-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCNC(=O)C1)C1CC1 ZINC000158947732 538871345 /nfs/dbraw/zinc/87/13/45/538871345.db2.gz DHOYBNCTDDRFKB-VXNVDRBHSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1ccccn1 ZINC000189096030 357604569 /nfs/dbraw/zinc/60/45/69/357604569.db2.gz WWFXCVWXBXNWEU-SNVBAGLBSA-N 0 0 219.288 0.792 10 0 BCAERN C[C@H]1C(=O)NCCN1c1csc(C=O)c1 ZINC000160556677 538885387 /nfs/dbraw/zinc/88/53/87/538885387.db2.gz OJDKSDQNOOFTBK-ZETCQYMHSA-N 0 0 224.285 0.885 10 0 BCAERN CC(C)C(=O)N1C[C@H](C)[C@H](CS(N)(=O)=O)C1 ZINC000685946484 538888384 /nfs/dbraw/zinc/88/83/84/538888384.db2.gz AUPCDVVYMUWINA-IUCAKERBSA-N 0 0 248.348 0.025 10 0 BCAERN CCCC(=O)N1C[C@H](CS(N)(=O)=O)[C@H](C)C1 ZINC000685947988 538889759 /nfs/dbraw/zinc/88/97/59/538889759.db2.gz UNUJLYAMZWLUOD-RKDXNWHRSA-N 0 0 248.348 0.170 10 0 BCAERN CCOC(=O)N1C[C@@H]2NC(=O)OC[C@H]2C1 ZINC000685949154 538892632 /nfs/dbraw/zinc/89/26/32/538892632.db2.gz LJSDYIHYRZRZDB-RQJHMYQMSA-N 0 0 214.221 0.183 10 0 BCAERN COCCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000190316734 357699820 /nfs/dbraw/zinc/69/98/20/357699820.db2.gz WXZSBAACAVFIIF-UWVGGRQHSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)NCC1CC1 ZINC000191160143 357738957 /nfs/dbraw/zinc/73/89/57/357738957.db2.gz ZNQJMIJZORVXBZ-MRVPVSSYSA-N 0 0 225.292 0.316 10 0 BCAERN CCn1c(C)nnc1CN1CCC[C@@]1(C)CO ZINC000546103431 325265172 /nfs/dbraw/zinc/26/51/72/325265172.db2.gz ALDOSJDUSPLZKB-LBPRGKRZSA-N 0 0 238.335 0.953 10 0 BCAERN COc1ncccc1CN1C[C@H](O)C[C@@H]1CO ZINC000193457343 357928211 /nfs/dbraw/zinc/92/82/11/357928211.db2.gz DNWYKRWQZQFVGT-GHMZBOCLSA-N 0 0 238.287 0.018 10 0 BCAERN Cc1nnsc1-c1nc([C@@H](C)O)no1 ZINC000168904615 357998332 /nfs/dbraw/zinc/99/83/32/357998332.db2.gz ZPFXYJJMTNNXDJ-SCSAIBSYSA-N 0 0 212.234 0.950 10 0 BCAERN Cc1nnsc1-c1nc([C@H](C)O)no1 ZINC000168904706 357998360 /nfs/dbraw/zinc/99/83/60/357998360.db2.gz ZPFXYJJMTNNXDJ-BYPYZUCNSA-N 0 0 212.234 0.950 10 0 BCAERN Cc1nn(C[C@H](O)CO)c(C)c1Cl ZINC000169035642 358013761 /nfs/dbraw/zinc/01/37/61/358013761.db2.gz NNSZJMCYJAVTNJ-ZETCQYMHSA-N 0 0 204.657 0.507 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCC(=O)N1CCCCC1 ZINC000076073106 325328803 /nfs/dbraw/zinc/32/88/03/325328803.db2.gz TUDNTYXSEHGLFS-VHSXEESVSA-N 0 0 239.319 0.707 10 0 BCAERN CC(=O)O[C@H]1C(=O)N[C@H]1c1cccc(CO)c1 ZINC000584609015 358105595 /nfs/dbraw/zinc/10/55/95/358105595.db2.gz WMXAPLKJCXYUPK-WDEREUQCSA-N 0 0 235.239 0.282 10 0 BCAERN Brc1nn2cnnc2s1 ZINC000584614463 358107405 /nfs/dbraw/zinc/10/74/05/358107405.db2.gz ZLKUAIWEDPJBAO-UHFFFAOYSA-N 0 0 205.040 0.948 10 0 BCAERN Cc1cc(CSC[C@H](O)CO)nn1C ZINC000610863308 358214722 /nfs/dbraw/zinc/21/47/22/358214722.db2.gz WQWOYVZVUDQZPD-SECBINFHSA-N 0 0 216.306 0.315 10 0 BCAERN CCO[C@H]1CCC1(C(=O)OC)C(=O)OC ZINC000584602661 358260723 /nfs/dbraw/zinc/26/07/23/358260723.db2.gz RECPZHYHHADOCH-ZETCQYMHSA-N 0 0 216.233 0.518 10 0 BCAERN c1cn(CCCCCn2ccnn2)nn1 ZINC000584615915 358280332 /nfs/dbraw/zinc/28/03/32/358280332.db2.gz VENYIINCAFYAJU-UHFFFAOYSA-N 0 0 206.253 0.740 10 0 BCAERN COCCOc1cc(C(=O)OC)c[n+]([O-])c1 ZINC000584606955 358266421 /nfs/dbraw/zinc/26/64/21/358266421.db2.gz JNADSXPFNKSLFU-UHFFFAOYSA-N 0 0 227.216 0.132 10 0 BCAERN COC(=O)CONCCc1ccccc1 ZINC000584606752 358266495 /nfs/dbraw/zinc/26/64/95/358266495.db2.gz MRGXNKPKQJCYNE-UHFFFAOYSA-N 0 0 209.245 0.923 10 0 BCAERN COC(=O)[C@@H](C)n1cnc2nc[nH]c(=S)c21 ZINC000584606819 358266665 /nfs/dbraw/zinc/26/66/65/358266665.db2.gz YZSVAKAEONBFRE-RXMQYKEDSA-N 0 0 238.272 0.849 10 0 BCAERN NC(=O)[C@@H]1C[C@H]1C(=O)NCc1ccccc1 ZINC000584607204 358267331 /nfs/dbraw/zinc/26/73/31/358267331.db2.gz GSYDICBSIMGVIP-NXEZZACHSA-N 0 0 218.256 0.424 10 0 BCAERN CC(=O)NCCCn1nnc2ccccc21 ZINC000584607971 358268487 /nfs/dbraw/zinc/26/84/87/358268487.db2.gz YKMBGXJABFZWOS-UHFFFAOYSA-N 0 0 218.260 0.958 10 0 BCAERN COC(=O)[C@@H](O)CCOc1ccccc1 ZINC000584610858 358274654 /nfs/dbraw/zinc/27/46/54/358274654.db2.gz NVHYEABHUHRRON-JTQLQIEISA-N 0 0 210.229 0.989 10 0 BCAERN COC(=O)C(C(=O)OC)c1ccccc1C=O ZINC000584621260 358288502 /nfs/dbraw/zinc/28/85/02/358288502.db2.gz AZHVQGYVBFUOGZ-UHFFFAOYSA-N 0 0 236.223 0.929 10 0 BCAERN Cc1cc(C(=O)N2CCOCC2)c(=O)[nH]c1C ZINC000584622040 358290080 /nfs/dbraw/zinc/29/00/80/358290080.db2.gz MBUDYYKGBZGELV-UHFFFAOYSA-N 0 0 236.271 0.876 10 0 BCAERN N=c1[nH]c2ccc(C(=O)NC3CC3)nc2[nH]1 ZINC000584625030 358293923 /nfs/dbraw/zinc/29/39/23/358293923.db2.gz VYPUMNXVIFMAPI-UHFFFAOYSA-N 0 0 217.232 0.263 10 0 BCAERN CCCC[C@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584626415 358295854 /nfs/dbraw/zinc/29/58/54/358295854.db2.gz LSGWROUVTZXGDU-PYZHKEBXSA-N 0 0 248.319 0.409 10 0 BCAERN Nc1ncc(Br)nc1-n1cncn1 ZINC000584628173 358297360 /nfs/dbraw/zinc/29/73/60/358297360.db2.gz BJSKBENGTUJALD-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN C[C@@H](O)Cc1cnc(N)c(Br)n1 ZINC000584628822 358297970 /nfs/dbraw/zinc/29/79/70/358297970.db2.gz WWHBSQWKDFKXSB-SCSAIBSYSA-N 0 0 232.081 0.745 10 0 BCAERN CO[C@@H]1CO[C@H]2O[C@@H](C)O[C@@H]2[C@H]1OC ZINC000584630658 358300247 /nfs/dbraw/zinc/30/02/47/358300247.db2.gz RXDIZIHHHMUOFM-ULHDWMFZSA-N 0 0 204.222 0.134 10 0 BCAERN O[C@@H]1CO[C@H](Sc2ccccc2)[C@@H](O)[C@H]1O ZINC000584647522 358301931 /nfs/dbraw/zinc/30/19/31/358301931.db2.gz XLPYNUBZTOGBGH-VPOLOUISSA-N 0 0 242.296 0.218 10 0 BCAERN COC(=O)c1ncnn1Cc1ccco1 ZINC000584653170 358307545 /nfs/dbraw/zinc/30/75/45/358307545.db2.gz JYKCUNGSIHANMX-UHFFFAOYSA-N 0 0 207.189 0.706 10 0 BCAERN Cn1cc(NNc2ccccc2)c(=O)n(C)c1=O ZINC000584656855 358308335 /nfs/dbraw/zinc/30/83/35/358308335.db2.gz LJUWJHGRBOFAEC-UHFFFAOYSA-N 0 0 246.270 0.523 10 0 BCAERN O=C1N[C@H]2[C@@H](N1)N1Cc3ccccc3CN2C1=O ZINC000584658157 358310156 /nfs/dbraw/zinc/31/01/56/358310156.db2.gz KTYPJMMMEWUHPH-AOOOYVTPSA-N 0 0 244.254 0.403 10 0 BCAERN COC[C@@]12CC[C@@H]([C@@H](C(=O)OC)C1)N2C(C)=O ZINC000584659698 358311313 /nfs/dbraw/zinc/31/13/13/358311313.db2.gz SDRCUIDCCYGPAJ-JBLDHEPKSA-N 0 0 241.287 0.575 10 0 BCAERN COc1ccc(Cn2cnc(C(=N)N)n2)cc1 ZINC000584617220 358282251 /nfs/dbraw/zinc/28/22/51/358282251.db2.gz QYLQKIQXDUYIAH-UHFFFAOYSA-N 0 0 231.259 0.619 10 0 BCAERN C[C@H]1Cc2ccccc2[C@@]12NC(=O)NC2=O ZINC000584643259 358328714 /nfs/dbraw/zinc/32/87/14/358328714.db2.gz UWJZWXROLYXUGV-MADCSZMMSA-N 0 0 216.240 0.914 10 0 BCAERN CN(C)Cc1cc(C(N)=O)nn1C(C)(C)C ZINC000584646829 358331721 /nfs/dbraw/zinc/33/17/21/358331721.db2.gz ASQAJHKUPASUGS-UHFFFAOYSA-N 0 0 224.308 0.799 10 0 BCAERN CCCc1[nH]c(=O)c(C(=O)NCCO)cc1C ZINC000584632165 358314742 /nfs/dbraw/zinc/31/47/42/358314742.db2.gz DYUZECFYOIEHJP-UHFFFAOYSA-N 0 0 238.287 0.770 10 0 BCAERN CCC1=C(C)C=C(C(N)=O)[C@@H](OCC(C)=O)N1 ZINC000584632947 358316230 /nfs/dbraw/zinc/31/62/30/358316230.db2.gz SHXODQDYHPCTOZ-GFCCVEGCSA-N 0 0 238.287 0.617 10 0 BCAERN C[C@@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1CC1 ZINC000172963565 134271142 /nfs/dbraw/zinc/27/11/42/134271142.db2.gz DSJLMZFQSMNANY-SSDOTTSWSA-N 0 0 248.348 0.229 10 0 BCAERN NC(=O)c1nc(Cl)ncc1N[C@H]1CCOC1 ZINC000584636805 358321785 /nfs/dbraw/zinc/32/17/85/358321785.db2.gz DOBIZXBVFIBCIW-YFKPBYRVSA-N 0 0 242.666 0.430 10 0 BCAERN COc1ncc(CCOC(C)=O)c(OC)n1 ZINC000584637130 358322314 /nfs/dbraw/zinc/32/23/14/358322314.db2.gz YDITWWCGWHQDKJ-UHFFFAOYSA-N 0 0 226.232 0.599 10 0 BCAERN CCCCCSC[C@H]1OC(=O)[C@H](O)[C@H]1O ZINC000584639306 358324450 /nfs/dbraw/zinc/32/44/50/358324450.db2.gz MXVGUFPXVJUKPD-HRDYMLBCSA-N 0 0 234.317 0.557 10 0 BCAERN O=C1C=CC(=O)N1CC[NH+]1CCCCC1 ZINC000042338960 358346817 /nfs/dbraw/zinc/34/68/17/358346817.db2.gz ZDBUWRVSBBUGPX-UHFFFAOYSA-N 0 0 208.261 0.397 10 0 BCAERN CCCCOC[C@H](O)CNCc1nc(C)no1 ZINC000227889556 358365083 /nfs/dbraw/zinc/36/50/83/358365083.db2.gz PFBUNABWXWUCBX-SNVBAGLBSA-N 0 0 243.307 0.645 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](CC)CC(=O)[O-] ZINC000227903282 358366138 /nfs/dbraw/zinc/36/61/38/358366138.db2.gz AYTCLUGUEFXQQL-SNVBAGLBSA-N 0 0 233.308 0.571 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000227903461 358366252 /nfs/dbraw/zinc/36/62/52/358366252.db2.gz BJNKWAKOPFBENE-VHSXEESVSA-N 0 0 233.308 0.569 10 0 BCAERN NC(=O)c1ccc(Cn2cncn2)c(N)c1 ZINC000037273742 181297353 /nfs/dbraw/zinc/29/73/53/181297353.db2.gz XSZZRCOCGORFMB-UHFFFAOYSA-N 0 0 217.232 0.008 10 0 BCAERN CC[C@@](C)(O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000229870053 358407695 /nfs/dbraw/zinc/40/76/95/358407695.db2.gz WJUCSRYNOQNFCT-MWLCHTKSSA-N 0 0 215.293 0.944 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)C(C)C)CCOC1 ZINC000355486253 491131786 /nfs/dbraw/zinc/13/17/86/491131786.db2.gz QDZYJFDKGRYXOY-KOLCDFICSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000229360479 358402666 /nfs/dbraw/zinc/40/26/66/358402666.db2.gz NYKCCCOYANDKRO-LPEHRKFASA-N 0 0 240.303 0.402 10 0 BCAERN NC(=O)c1ccc(Cn2cc(N)cn2)cc1 ZINC000054405044 181298041 /nfs/dbraw/zinc/29/80/41/181298041.db2.gz ACFOBSRDJTYTQX-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN NC(=O)c1ccc(N)c(NC[C@@H](O)C2CC2)c1 ZINC000103965198 181297605 /nfs/dbraw/zinc/29/76/05/181297605.db2.gz HNPMNJRABIPPAV-LLVKDONJSA-N 0 0 235.287 0.551 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H](CCO)C1 ZINC000160754380 358431342 /nfs/dbraw/zinc/43/13/42/358431342.db2.gz FVRXDXYQJSOHPF-VHSXEESVSA-N 0 0 245.319 0.987 10 0 BCAERN NC(=O)c1ccc(F)c(C[NH2+]CCC(=O)[O-])c1 ZINC000035386806 181297821 /nfs/dbraw/zinc/29/78/21/181297821.db2.gz DQCBXFHVXJPWSZ-UHFFFAOYSA-N 0 0 240.234 0.489 10 0 BCAERN COCCOCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130565638 358632339 /nfs/dbraw/zinc/63/23/39/358632339.db2.gz KQDBSBSNQANYDM-AOOOYVTPSA-N 0 0 231.292 0.285 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000048727659 358652471 /nfs/dbraw/zinc/65/24/71/358652471.db2.gz DOHOLVJZLXSAGG-RKDXNWHRSA-N 0 0 248.348 0.517 10 0 BCAERN CCC(=O)N1CC[C@H](NC(=O)[C@H](C)COC)C1 ZINC000133081398 358744255 /nfs/dbraw/zinc/74/42/55/358744255.db2.gz NRQIFQCSYQDJDC-ZJUUUORDSA-N 0 0 242.319 0.396 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C[C@H]1CCCO1 ZINC000160806321 358718269 /nfs/dbraw/zinc/71/82/69/358718269.db2.gz CSMUZPCZHKKOMQ-ZCFIWIBFSA-N 0 0 230.651 0.369 10 0 BCAERN O=C1NCCC[C@H]1NCc1cn2ccccc2n1 ZINC000050396416 358726675 /nfs/dbraw/zinc/72/66/75/358726675.db2.gz SYZWDDDCVQMSAX-LLVKDONJSA-N 0 0 244.298 0.703 10 0 BCAERN O=C(Cc1cccs1)N[C@@H]1CCCNC1=O ZINC000050636993 358735110 /nfs/dbraw/zinc/73/51/10/358735110.db2.gz QNKGUWMRQQWKHL-SECBINFHSA-N 0 0 238.312 0.685 10 0 BCAERN CC(C)[C@H]1CCO[C@H](CC(=O)[O-])C[NH2+]1 ZINC000231105112 358875035 /nfs/dbraw/zinc/87/50/35/358875035.db2.gz AMJAORHARWCXJM-RKDXNWHRSA-N 0 0 201.266 0.864 10 0 BCAERN O[C@@H]1CON(Cc2nnc(Cl)s2)C1 ZINC000306151944 358917760 /nfs/dbraw/zinc/91/77/60/358917760.db2.gz ASNMQPNTIMDSHL-BYPYZUCNSA-N 0 0 221.669 0.300 10 0 BCAERN O=S(=O)(N[C@H]1CC[C@@H](O)C1)C(F)F ZINC000306152151 358917822 /nfs/dbraw/zinc/91/78/22/358917822.db2.gz ADSNMWJJIQRHEJ-CRCLSJGQSA-N 0 0 215.221 0.042 10 0 BCAERN CCOC(=O)CCCSC[C@@H](O)CO ZINC000177414597 134298133 /nfs/dbraw/zinc/29/81/33/134298133.db2.gz IUOIVCBTILQXDS-QMMMGPOBSA-N 0 0 222.306 0.416 10 0 BCAERN CS(C)(=O)=NC(=O)c1csc(N)n1 ZINC000306160668 358965889 /nfs/dbraw/zinc/96/58/89/358965889.db2.gz QNLDYRYIWYNRRB-UHFFFAOYSA-N 0 0 219.291 0.593 10 0 BCAERN O=C(NCC(F)F)[C@@H]1CSC(=O)C1 ZINC000306161457 358966142 /nfs/dbraw/zinc/96/61/42/358966142.db2.gz GCOGWYSVZRZFNE-BYPYZUCNSA-N 0 0 209.217 0.647 10 0 BCAERN NC(=O)[C@@H]1CCN(c2ccc(C=O)s2)C1 ZINC000300352705 358972066 /nfs/dbraw/zinc/97/20/66/358972066.db2.gz OMPRQBUWYPGFTJ-SSDOTTSWSA-N 0 0 224.285 0.872 10 0 BCAERN COC[C@H](C)C(=O)N[C@@](C)(C(=O)OC)C1CC1 ZINC000130252945 358979448 /nfs/dbraw/zinc/97/94/48/358979448.db2.gz HMVJVONPCKUDCG-QPUJVOFHSA-N 0 0 243.303 0.727 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@H]1C ZINC000300371991 358977359 /nfs/dbraw/zinc/97/73/59/358977359.db2.gz WFYMZBXWBOEVLJ-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@H]1C ZINC000300371993 358977589 /nfs/dbraw/zinc/97/75/89/358977589.db2.gz WFYMZBXWBOEVLJ-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1C[C@]2(C[N@@H+]1C)N[C@@H](C(=O)[O-])CS2 ZINC000226157835 358951220 /nfs/dbraw/zinc/95/12/20/358951220.db2.gz HARUXYGUBNKLMB-BHNWBGBOSA-N 0 0 216.306 0.196 10 0 BCAERN CCNS(=O)(=O)c1cccnc1C ZINC000306169565 358978286 /nfs/dbraw/zinc/97/82/86/358978286.db2.gz RAGKQBVDUCEFEK-UHFFFAOYSA-N 0 0 200.263 0.688 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCO[C@H](C)C2)O1 ZINC000177966924 134302419 /nfs/dbraw/zinc/30/24/19/134302419.db2.gz AUYJSCQNENWJDT-AEJSXWLSSA-N 0 0 213.277 0.801 10 0 BCAERN COc1cccc(CN[C@H]2CCCNC2=O)n1 ZINC000070093527 359040866 /nfs/dbraw/zinc/04/08/66/359040866.db2.gz GRIFRJZPAVHNKI-JTQLQIEISA-N 0 0 235.287 0.458 10 0 BCAERN COc1cccc(CN[C@@H]2CCCNC2=O)n1 ZINC000070093526 359040970 /nfs/dbraw/zinc/04/09/70/359040970.db2.gz GRIFRJZPAVHNKI-SNVBAGLBSA-N 0 0 235.287 0.458 10 0 BCAERN Nc1nc(Br)cc(OC2COC2)n1 ZINC000306172548 358982053 /nfs/dbraw/zinc/98/20/53/358982053.db2.gz DWZMYBYDGAHKFX-UHFFFAOYSA-N 0 0 246.064 0.599 10 0 BCAERN O[C@@H]1CON(Cc2ccc(Cl)nc2)C1 ZINC000306189806 359004637 /nfs/dbraw/zinc/00/46/37/359004637.db2.gz FEXMRFNOSUAHJR-QMMMGPOBSA-N 0 0 214.652 0.843 10 0 BCAERN CC1(C)COC[C@H]1[NH+]1CC(CC(=O)[O-])C1 ZINC000306189197 359005558 /nfs/dbraw/zinc/00/55/58/359005558.db2.gz IDJZDAXGJILVET-SECBINFHSA-N 0 0 213.277 0.818 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc[nH]1 ZINC000073550142 359102608 /nfs/dbraw/zinc/10/26/08/359102608.db2.gz DYELRMDBILDFQY-SNVBAGLBSA-N 0 0 235.287 0.708 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2ccncc2)C1 ZINC000074773334 359128604 /nfs/dbraw/zinc/12/86/04/359128604.db2.gz FVMGOAIFFXMVSO-NSHDSACASA-N 0 0 235.287 0.142 10 0 BCAERN O=C(c1ccccn1)N1CCn2ccnc2C1 ZINC000074885508 359133695 /nfs/dbraw/zinc/13/36/95/359133695.db2.gz RSPMXVAVQKPELM-UHFFFAOYSA-N 0 0 228.255 0.934 10 0 BCAERN Nc1cc(Cl)cc(S(N)(=O)=O)c1F ZINC000231165940 359285081 /nfs/dbraw/zinc/28/50/81/359285081.db2.gz OCVSSZXCNYIRDX-UHFFFAOYSA-N 0 0 224.644 0.709 10 0 BCAERN CC1(C)C[C@@]2(C[NH2+]C[C@H]2C(=O)[O-])CCO1 ZINC000069548236 359309931 /nfs/dbraw/zinc/30/99/31/359309931.db2.gz OQIPYWMBDMIQTC-GZMMTYOYSA-N 0 0 213.277 0.866 10 0 BCAERN CCN1CC[NH+](C[C@H](C)C(=O)[O-])CC1 ZINC000035759261 359313920 /nfs/dbraw/zinc/31/39/20/359313920.db2.gz PFAAIXRFKPCEOJ-VIFPVBQESA-N 0 0 200.282 0.345 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000248327856 359262432 /nfs/dbraw/zinc/26/24/32/359262432.db2.gz CQPSHQFKDMLBTL-WYUUTHIRSA-N 0 0 238.331 0.479 10 0 BCAERN CCCCOCCN1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404241707 359367910 /nfs/dbraw/zinc/36/79/10/359367910.db2.gz XOPGDPKKUWPLMU-STQMWFEESA-N 0 0 242.363 0.866 10 0 BCAERN CN1C[C@@H](Nc2ccnc(F)c2)CC1=O ZINC000306216650 359330602 /nfs/dbraw/zinc/33/06/02/359330602.db2.gz PWIPNELFMKSWOV-QMMMGPOBSA-N 0 0 209.224 0.863 10 0 BCAERN O=C1CCOC[C@@H]1CN1CCC(F)(F)C1 ZINC000306220351 359340049 /nfs/dbraw/zinc/34/00/49/359340049.db2.gz HWAFBQYRHMLLTJ-QMMMGPOBSA-N 0 0 219.231 0.933 10 0 BCAERN NC(=S)c1cc(NCC(F)F)ncn1 ZINC000306222830 359345747 /nfs/dbraw/zinc/34/57/47/359345747.db2.gz KVUPOBGAPRYSFR-UHFFFAOYSA-N 0 0 218.232 0.788 10 0 BCAERN C[C@@H](O)/C=C/c1c(Br)nnn1C ZINC000306233572 359391379 /nfs/dbraw/zinc/39/13/79/359391379.db2.gz DSATXXBARDKQJV-QLSVQJPWSA-N 0 0 232.081 0.972 10 0 BCAERN C[C@@H](C(N)=S)N1CCC[S@](=O)CC1 ZINC000306238181 359399989 /nfs/dbraw/zinc/39/99/89/359399989.db2.gz RASPSHHGFZUTAC-CPFSXVBKSA-N 0 0 220.363 0.115 10 0 BCAERN Cc1ncc(NC(=O)NCCO)s1 ZINC000306253935 359464345 /nfs/dbraw/zinc/46/43/45/359464345.db2.gz NNTAVVBLDMQLNC-UHFFFAOYSA-N 0 0 201.251 0.565 10 0 BCAERN OC[C@H]1C[C@H](O)CN1C/C(Cl)=C/Cl ZINC000274128167 359511519 /nfs/dbraw/zinc/51/15/19/359511519.db2.gz DMTCZCZZPQIPKR-BEPMKGFJSA-N 0 0 226.103 0.733 10 0 BCAERN C[C@H]1[C@]2(CCS1(=O)=O)NCCCS2 ZINC000306266946 359489107 /nfs/dbraw/zinc/48/91/07/359489107.db2.gz HQYGGMZLLMAELH-JGVFFNPUSA-N 0 0 221.347 0.616 10 0 BCAERN C[C@@H]1[C@]2(CCS1(=O)=O)NCCCS2 ZINC000306266945 359489190 /nfs/dbraw/zinc/48/91/90/359489190.db2.gz HQYGGMZLLMAELH-HTQZYQBOSA-N 0 0 221.347 0.616 10 0 BCAERN Nc1nc(Br)cc(NCCO)n1 ZINC000306266316 359489239 /nfs/dbraw/zinc/48/92/39/359489239.db2.gz GBBBOWXBROFITL-UHFFFAOYSA-N 0 0 233.069 0.226 10 0 BCAERN NS(=O)(=O)N1CCS[C@@H]2CCC[C@H]21 ZINC000306325945 359610096 /nfs/dbraw/zinc/61/00/96/359610096.db2.gz WOYVLNFLEZAQLH-RNFRBKRXSA-N 0 0 222.335 0.160 10 0 BCAERN CCn1ccnc1C[NH2+][C@H]1CCOC[C@@H]1O ZINC000623765873 359664434 /nfs/dbraw/zinc/66/44/34/359664434.db2.gz XVCWTCMTECNGRE-UWVGGRQHSA-N 0 0 225.292 0.142 10 0 BCAERN CCn1ccnc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000623765875 359664498 /nfs/dbraw/zinc/66/44/98/359664498.db2.gz XVCWTCMTECNGRE-ZJUUUORDSA-N 0 0 225.292 0.142 10 0 BCAERN CO[C@H]1C[C@H](S(N)(=O)=O)C12CCC2 ZINC000306347215 359666554 /nfs/dbraw/zinc/66/65/54/359666554.db2.gz DEWNILMKVVMUDI-BQBZGAKWSA-N 0 0 205.279 0.233 10 0 BCAERN Cc1cnc(S[C@H]2COC[C@@H]2O)nc1 ZINC000306353794 359679879 /nfs/dbraw/zinc/67/98/79/359679879.db2.gz QGBANLDOPBMIGH-YUMQZZPRSA-N 0 0 212.274 0.637 10 0 BCAERN CNC(=S)N1CC[S@](=O)CC[C@H]1C ZINC000306361616 359695607 /nfs/dbraw/zinc/69/56/07/359695607.db2.gz PUYMPULZUKBSCM-FUXBKTLASA-N 0 0 220.363 0.334 10 0 BCAERN OC[C@H](O)CS[C@H]1CCCC[C@@H]1O ZINC000226241462 359690475 /nfs/dbraw/zinc/69/04/75/359690475.db2.gz OBLPYNFIYJSKPQ-CIUDSAMLSA-N 0 0 206.307 0.376 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C2(CO)CC2)CCOC1 ZINC000617898910 359794189 /nfs/dbraw/zinc/79/41/89/359794189.db2.gz MESKLOHIVOPIDQ-JOYOIKCWSA-N 0 0 243.303 0.069 10 0 BCAERN CS(=O)(=O)c1cc(F)c(F)cc1N ZINC000306396274 359761610 /nfs/dbraw/zinc/76/16/10/359761610.db2.gz HKHCKSRYSCHPOF-UHFFFAOYSA-N 0 0 207.201 0.951 10 0 BCAERN C[C@H]1[C@@H](C2CCC2)NCCS1(=O)=O ZINC000306415387 359828750 /nfs/dbraw/zinc/82/87/50/359828750.db2.gz VIKRDALPFGMEKU-CBAPKCEASA-N 0 0 203.307 0.562 10 0 BCAERN C[C@H]1[C@H](C2CCC2)NCCS1(=O)=O ZINC000306415389 359828919 /nfs/dbraw/zinc/82/89/19/359828919.db2.gz VIKRDALPFGMEKU-IONNQARKSA-N 0 0 203.307 0.562 10 0 BCAERN CNC(=O)CNc1ccc(SC)nn1 ZINC000306424502 359865574 /nfs/dbraw/zinc/86/55/74/359865574.db2.gz IKQJWFBGOJNJRP-UHFFFAOYSA-N 0 0 212.278 0.356 10 0 BCAERN CC(C)(C)[C@@H](O)C(=O)N1CCSC1 ZINC000306426104 359875203 /nfs/dbraw/zinc/87/52/03/359875203.db2.gz JVWOARRFRGWXCI-ZETCQYMHSA-N 0 0 203.307 0.926 10 0 BCAERN NC(=O)[C@H]1CCCN1c1cccc(F)n1 ZINC000040711840 359883817 /nfs/dbraw/zinc/88/38/17/359883817.db2.gz OSCSMUAJHMJZFZ-SSDOTTSWSA-N 0 0 209.224 0.675 10 0 BCAERN CC[NH2+][C@H]1CCN([C@@H]2CCSC2)C1=O ZINC000231355270 359904991 /nfs/dbraw/zinc/90/49/91/359904991.db2.gz UXBGJJAXNJHUNN-BDAKNGLRSA-N 0 0 214.334 0.702 10 0 BCAERN CC[NH2+][C@H]1CCN([C@H]2CCSC2)C1=O ZINC000231355276 359905678 /nfs/dbraw/zinc/90/56/78/359905678.db2.gz UXBGJJAXNJHUNN-IUCAKERBSA-N 0 0 214.334 0.702 10 0 BCAERN C[C@@H]1N[C@@H](c2ncc(Cl)s2)NC1=O ZINC000306433971 359929796 /nfs/dbraw/zinc/92/97/96/359929796.db2.gz YMYGCMUPOVWPLF-WVZVXSGGSA-N 0 0 217.681 0.903 10 0 BCAERN Nc1cccc(CN2CCO[C@H](CO)C2)c1 ZINC000088091532 359937172 /nfs/dbraw/zinc/93/71/72/359937172.db2.gz PWSFKPQTBGHXDI-LBPRGKRZSA-N 0 0 222.288 0.462 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC(C)(C)CO)O1 ZINC000088141816 359938396 /nfs/dbraw/zinc/93/83/96/359938396.db2.gz VEJNALLIMKKDEX-SFYZADRCSA-N 0 0 201.266 0.441 10 0 BCAERN NCC(F)(F)c1nn2cnnc2s1 ZINC000306435015 359941657 /nfs/dbraw/zinc/94/16/57/359941657.db2.gz AUPOPFKHTGRRLL-UHFFFAOYSA-N 0 0 205.193 0.236 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1COCCN1)c1ccccc1 ZINC000088371890 359949858 /nfs/dbraw/zinc/94/98/58/359949858.db2.gz RLZBXYCYDUFBMG-WCQYABFASA-N 0 0 248.326 0.895 10 0 BCAERN COC(=O)[C@@H](C1CC1)N1CCn2ccnc2C1 ZINC000088796502 359979729 /nfs/dbraw/zinc/97/97/29/359979729.db2.gz PUECGCAONVUKGF-LLVKDONJSA-N 0 0 235.287 0.650 10 0 BCAERN O=C1CN[C@H](c2ccc(Br)o2)N1 ZINC000306447460 360021783 /nfs/dbraw/zinc/02/17/83/360021783.db2.gz DZKRHHSLDDBZOT-ZETCQYMHSA-N 0 0 231.049 0.760 10 0 BCAERN Nc1n[nH]c(SCc2csnn2)n1 ZINC000306452140 360034680 /nfs/dbraw/zinc/03/46/80/360034680.db2.gz FSBUYVXKNZXERT-UHFFFAOYSA-N 0 0 214.279 0.531 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@H]1CCCO1 ZINC000536956796 360007586 /nfs/dbraw/zinc/00/75/86/360007586.db2.gz AHZLPPCHKHBWSJ-SFYZADRCSA-N 0 0 201.266 0.834 10 0 BCAERN CCn1ncnc1C(=O)c1nccn1C ZINC000306467232 360080773 /nfs/dbraw/zinc/08/07/73/360080773.db2.gz LUOAYIXLYMGTFC-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN CC(=O)c1ccc(S(N)(=O)=O)s1 ZINC000306469815 360088091 /nfs/dbraw/zinc/08/80/91/360088091.db2.gz PNRPIHQLUUFCER-UHFFFAOYSA-N 0 0 205.260 0.598 10 0 BCAERN CC[C@H](CSC)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000091148650 360106222 /nfs/dbraw/zinc/10/62/22/360106222.db2.gz KUCWFYZYDDQOPE-RKDXNWHRSA-N 0 0 244.360 0.723 10 0 BCAERN CCc1nn(C)cc1NC(=O)[C@H]1CNC(=O)C1 ZINC000091155045 360107371 /nfs/dbraw/zinc/10/73/71/360107371.db2.gz LSDMIZAMWRWMSV-SSDOTTSWSA-N 0 0 236.275 0.057 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)CCC1CCC1 ZINC000091780548 360129212 /nfs/dbraw/zinc/12/92/12/360129212.db2.gz FLURDRJPSSMWLE-JTQLQIEISA-N 0 0 240.303 0.279 10 0 BCAERN CC(C)CCC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091779199 360129238 /nfs/dbraw/zinc/12/92/38/360129238.db2.gz OJEMERRWLDLQPZ-SECBINFHSA-N 0 0 228.292 0.135 10 0 BCAERN CCC(CC)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000091778669 360129575 /nfs/dbraw/zinc/12/95/75/360129575.db2.gz JLTFDLMBUSUXPO-JTQLQIEISA-N 0 0 242.319 0.525 10 0 BCAERN CCN1C(=O)[C@@H](CSC)NC1=S ZINC000306487160 360165857 /nfs/dbraw/zinc/16/58/57/360165857.db2.gz TVMRHXZLCAPMQV-RXMQYKEDSA-N 0 0 204.320 0.455 10 0 BCAERN Nc1cnc(N2CCC[S@](=O)CC2)s1 ZINC000306488473 360184555 /nfs/dbraw/zinc/18/45/55/360184555.db2.gz RPWLXQKJZRMGKN-AWEZNQCLSA-N 0 0 231.346 0.684 10 0 BCAERN COC[C@@H](OC)C(=O)N1CCC[C@H]1CCCO ZINC000613034249 360284214 /nfs/dbraw/zinc/28/42/14/360284214.db2.gz QMUZIVHGVDFJNL-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2CCOC2)cc1 ZINC000070963699 181300303 /nfs/dbraw/zinc/30/03/03/181300303.db2.gz KLFDRBJILCAIMN-SNVBAGLBSA-N 0 0 206.245 0.986 10 0 BCAERN CCOc1nccc(S(N)(=O)=O)c1F ZINC000306538416 360400237 /nfs/dbraw/zinc/40/02/37/360400237.db2.gz MJJJYWYVOWBBOZ-UHFFFAOYSA-N 0 0 220.225 0.267 10 0 BCAERN C[C@@H]1CCN(C(=O)CC(N)=S)[C@@H]1C ZINC000306531806 360391136 /nfs/dbraw/zinc/39/11/36/360391136.db2.gz ATLKBHWUYYKTGP-RNFRBKRXSA-N 0 0 200.307 0.920 10 0 BCAERN O[C@H](Cc1csnn1)[C@H]1CCCO1 ZINC000306534334 360393534 /nfs/dbraw/zinc/39/35/34/360393534.db2.gz OFQUEDWYEBITJZ-HTQZYQBOSA-N 0 0 200.263 0.621 10 0 BCAERN C[C@@H](NN)c1ncncc1Br ZINC000306533023 360394918 /nfs/dbraw/zinc/39/49/18/360394918.db2.gz JWKCXMCAYXGZMO-SCSAIBSYSA-N 0 0 217.070 0.763 10 0 BCAERN Cc1cccc(CN(C)C(=O)[C@@H]2CNC(=O)C2)n1 ZINC000096868876 360355825 /nfs/dbraw/zinc/35/58/25/360355825.db2.gz GOZYSCHSVRUZNR-JTQLQIEISA-N 0 0 247.298 0.485 10 0 BCAERN Cc1cccc(CN(C)C(=O)[C@H]2CNC(=O)C2)n1 ZINC000096868875 360355841 /nfs/dbraw/zinc/35/58/41/360355841.db2.gz GOZYSCHSVRUZNR-SNVBAGLBSA-N 0 0 247.298 0.485 10 0 BCAERN CC1(C)C[N@H+](CCON)[C@H]2COC[C@H]21 ZINC000306523121 360359201 /nfs/dbraw/zinc/35/92/01/360359201.db2.gz RQTWHZGDSCZUCN-BDAKNGLRSA-N 0 0 200.282 0.234 10 0 BCAERN C[C@@H]1C[C@H](Nc2ncnc(N)n2)CS1 ZINC000306561808 360437697 /nfs/dbraw/zinc/43/76/97/360437697.db2.gz CANQWTQWINQMSZ-RITPCOANSA-N 0 0 211.294 0.760 10 0 BCAERN O=c1ccnc2sc(NCCF)nn21 ZINC000306561690 360438964 /nfs/dbraw/zinc/43/89/64/360438964.db2.gz NMRQMWQLRYRKLG-UHFFFAOYSA-N 0 0 214.225 0.532 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCCO1 ZINC000614138823 363731705 /nfs/dbraw/zinc/73/17/05/363731705.db2.gz CLYZSHWXCDZEPA-UTLUCORTSA-N 0 0 213.277 0.585 10 0 BCAERN OCc1nnc(N[C@@H]2CCSC2)s1 ZINC000306566033 360444658 /nfs/dbraw/zinc/44/46/58/360444658.db2.gz FUJKOMULVVTIIL-RXMQYKEDSA-N 0 0 217.319 0.948 10 0 BCAERN COc1nccc(C(=O)C2(N)CC2)c1F ZINC000306565978 360444749 /nfs/dbraw/zinc/44/47/49/360444749.db2.gz YFJHDGUAQHFAQB-UHFFFAOYSA-N 0 0 210.208 0.903 10 0 BCAERN CC(C)N1C(=O)CN[C@@H]1c1nccs1 ZINC000306566246 360446232 /nfs/dbraw/zinc/44/62/32/360446232.db2.gz RYQCIIVZCLRJGD-QMMMGPOBSA-N 0 0 211.290 0.982 10 0 BCAERN CCC(=O)CN1C[C@@H](C)CS1(=O)=O ZINC000306540247 360405625 /nfs/dbraw/zinc/40/56/25/360405625.db2.gz ONRVGCIWBJKYTR-SSDOTTSWSA-N 0 0 205.279 0.247 10 0 BCAERN CNC(=O)[C@@H](C)n1cc(Cl)c(N)n1 ZINC000069759788 360407987 /nfs/dbraw/zinc/40/79/87/360407987.db2.gz QXJILAXLRSDPCI-SCSAIBSYSA-N 0 0 202.645 0.426 10 0 BCAERN COC(=O)[C@H](C)N1CCSC[C@@H]1C ZINC000069761149 360409008 /nfs/dbraw/zinc/40/90/08/360409008.db2.gz PTMMMTZVEXSXMJ-YUMQZZPRSA-N 0 0 203.307 0.985 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)C1CCOCC1 ZINC000614147311 363734889 /nfs/dbraw/zinc/73/48/89/363734889.db2.gz WYXIBNQSCWQLTR-WDEREUQCSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@@]1(C(=O)N2C[C@H](O)CO2)CCCS1 ZINC000306545795 360414254 /nfs/dbraw/zinc/41/42/54/360414254.db2.gz AYSRJMQFGMBTQC-CBAPKCEASA-N 0 0 217.290 0.407 10 0 BCAERN Cn1cncc1[C@@H](NN)c1ccns1 ZINC000306548106 360418941 /nfs/dbraw/zinc/41/89/41/360418941.db2.gz BHGNGCKJDRRMBU-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@H]1CSCN1 ZINC000069762060 360423809 /nfs/dbraw/zinc/42/38/09/360423809.db2.gz RBBSYXONZLKKGY-HTQZYQBOSA-N 0 0 232.374 0.613 10 0 BCAERN CC[C@@H]1NCC(=O)N1[C@@H]1CCSC1 ZINC000231466366 360431535 /nfs/dbraw/zinc/43/15/35/360431535.db2.gz JVDAIJMTWPPFNQ-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN Cc1ccnc(S[C@@H]2COC[C@H]2O)n1 ZINC000306558274 360432092 /nfs/dbraw/zinc/43/20/92/360432092.db2.gz PBGICEUJAHDTGJ-HTQZYQBOSA-N 0 0 212.274 0.637 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1nc(N)ns1 ZINC000306560137 360434940 /nfs/dbraw/zinc/43/49/40/360434940.db2.gz RHCYWNBUESQBHD-RITPCOANSA-N 0 0 214.294 0.470 10 0 BCAERN Cc1ccc(S(=O)(=O)N2CCCN2)s1 ZINC000306582972 360482817 /nfs/dbraw/zinc/48/28/17/360482817.db2.gz QUPHBAWYPUSACB-UHFFFAOYSA-N 0 0 232.330 0.956 10 0 BCAERN COc1c(C)ccc(C)c1S(N)(=O)=O ZINC000306577006 360463840 /nfs/dbraw/zinc/46/38/40/360463840.db2.gz KVAIHXBFVPHWSH-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN CCn1ncc(N(C)C)c(Cl)c1=O ZINC000306605659 360533000 /nfs/dbraw/zinc/53/30/00/360533000.db2.gz QFWJNMQXNZSWQN-UHFFFAOYSA-N 0 0 201.657 0.983 10 0 BCAERN CC(C)CNC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000006616089 360536700 /nfs/dbraw/zinc/53/67/00/360536700.db2.gz ATKVIIYVTZIEPA-SNVBAGLBSA-N 0 0 248.348 0.519 10 0 BCAERN O=c1[nH]c(=O)n(C/C=C/Cl)cc1F ZINC000306592989 360514432 /nfs/dbraw/zinc/51/44/32/360514432.db2.gz RKTPEBQSQNLBTG-OWOJBTEDSA-N 0 0 204.588 0.841 10 0 BCAERN CNC(=S)N[C@@H](C)c1csnn1 ZINC000306597046 360518133 /nfs/dbraw/zinc/51/81/33/360518133.db2.gz ZHDFBDRFGMKUGV-BYPYZUCNSA-N 0 0 202.308 0.693 10 0 BCAERN CNC(=S)N[C@H](C)c1csnn1 ZINC000306597049 360518847 /nfs/dbraw/zinc/51/88/47/360518847.db2.gz ZHDFBDRFGMKUGV-SCSAIBSYSA-N 0 0 202.308 0.693 10 0 BCAERN CN(O)S(=O)(=O)c1cnc(Cl)nc1 ZINC000306597802 360519676 /nfs/dbraw/zinc/51/96/76/360519676.db2.gz ZXLITTGOKVLHIN-UHFFFAOYSA-N 0 0 223.641 0.140 10 0 BCAERN CC1=CC(C)=NS(=O)(=O)N1CCF ZINC000306599091 360519694 /nfs/dbraw/zinc/51/96/94/360519694.db2.gz HBPOPEFRMPIGHJ-UHFFFAOYSA-N 0 0 206.242 0.881 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2C[C@@H](CO)C2)O1 ZINC000633835646 360552825 /nfs/dbraw/zinc/55/28/25/360552825.db2.gz UAGFYLSMKBIAAA-DOLQZWNJSA-N 0 0 213.277 0.441 10 0 BCAERN C[C@H]1CCSC2(COCCOC2)N1 ZINC000306608699 360560905 /nfs/dbraw/zinc/56/09/05/360560905.db2.gz WTYGSDDQFZWVNU-QMMMGPOBSA-N 0 0 203.307 0.845 10 0 BCAERN NC(=O)c1ccccc1OCCn1cc(N)cn1 ZINC000050615123 181306070 /nfs/dbraw/zinc/30/60/70/181306070.db2.gz AOTTXJFMKWSADO-UHFFFAOYSA-N 0 0 246.270 0.643 10 0 BCAERN NC(=O)c1cncc(C=O)c1OC1CC1 ZINC000095741627 181308156 /nfs/dbraw/zinc/30/81/56/181308156.db2.gz DYDVEHXMSVTWFZ-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1cncc(Br)n1 ZINC000095709456 181308167 /nfs/dbraw/zinc/30/81/67/181308167.db2.gz PVULJUJAGMJHRA-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN NC(=O)c1cnc(Br)nc1 ZINC000095775932 181308251 /nfs/dbraw/zinc/30/82/51/181308251.db2.gz IUPSGMQSXHAZQO-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN Cn1ncc(C(=O)N2C[C@H]3CCC[C@H]32)c1N ZINC000309554949 491151371 /nfs/dbraw/zinc/15/13/71/491151371.db2.gz MALIGMFRTNVYQZ-VXNVDRBHSA-N 0 0 220.276 0.627 10 0 BCAERN NC(=O)c1csc([C@H]2C=C[C@@H](CO)O2)n1 ZINC000001620253 181312959 /nfs/dbraw/zinc/31/29/59/181312959.db2.gz HAUJIUYEOGTBMH-CAHLUQPWSA-N 0 0 226.257 0.230 10 0 BCAERN NC(=O)c1nn(-c2ccccc2)cc1N ZINC000044857660 181313616 /nfs/dbraw/zinc/31/36/16/181313616.db2.gz PGDXMTKTBDTPEA-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN NC(=S)CCNC(=O)COc1ccccc1 ZINC000041280403 181314953 /nfs/dbraw/zinc/31/49/53/181314953.db2.gz LEBXUSNXMHMAAT-UHFFFAOYSA-N 0 0 238.312 0.858 10 0 BCAERN NC(=S)CNS(=O)(=O)c1cccs1 ZINC000040349599 181316355 /nfs/dbraw/zinc/31/63/55/181316355.db2.gz AVIXAKXQNLXAPL-UHFFFAOYSA-N 0 0 236.343 0.313 10 0 BCAERN NC(=S)Cn1cc(Br)ccc1=O ZINC000033513352 181317300 /nfs/dbraw/zinc/31/73/00/181317300.db2.gz FSGJSDQOKYKGHL-UHFFFAOYSA-N 0 0 247.117 0.897 10 0 BCAERN NC(=S)CNC(=O)c1ccc2c(c1)OCO2 ZINC000040349421 181316596 /nfs/dbraw/zinc/31/65/96/181316596.db2.gz STTKECDFPUHANU-UHFFFAOYSA-N 0 0 238.268 0.431 10 0 BCAERN NC(=S)SCCSC(N)=S ZINC000001850527 181319387 /nfs/dbraw/zinc/31/93/87/181319387.db2.gz QRNATDQRFAUDKF-UHFFFAOYSA-N 0 0 212.390 0.940 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccncc1F ZINC000629237408 360965306 /nfs/dbraw/zinc/96/53/06/360965306.db2.gz QUDHFWHLXHQYGO-VHSXEESVSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000629237592 360965433 /nfs/dbraw/zinc/96/54/33/360965433.db2.gz KGFRFTXPGMYVBB-QGKZMRNZSA-N 0 0 225.288 0.299 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccc(F)cn1 ZINC000629239300 360967347 /nfs/dbraw/zinc/96/73/47/360967347.db2.gz UREVFYHSAITWJL-WCBMZHEXSA-N 0 0 240.234 0.100 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629240698 360968144 /nfs/dbraw/zinc/96/81/44/360968144.db2.gz XMDHETBMPIAZFY-BBBLOLIVSA-N 0 0 231.292 0.068 10 0 BCAERN Cc1cocc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629240911 360968183 /nfs/dbraw/zinc/96/81/83/360968183.db2.gz SEGLWHXFCJTFSN-ZJUUUORDSA-N 0 0 225.244 0.468 10 0 BCAERN CC(C)C[C@H](C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629240369 360968538 /nfs/dbraw/zinc/96/85/38/360968538.db2.gz WUANNRNEIARJTA-DCAQKATOSA-N 0 0 229.320 0.935 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C(C1CC1)C1CC1 ZINC000629244870 360972690 /nfs/dbraw/zinc/97/26/90/360972690.db2.gz OCESMIQJGWQWDR-QWRGUYRKSA-N 0 0 239.315 0.689 10 0 BCAERN O=C(CCc1ccccc1)N[C@H]1CCOC[C@@H]1O ZINC000629216486 360953650 /nfs/dbraw/zinc/95/36/50/360953650.db2.gz HAWPPLCJHBLNMG-STQMWFEESA-N 0 0 249.310 0.885 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccc(F)cc1 ZINC000629216970 360953803 /nfs/dbraw/zinc/95/38/03/360953803.db2.gz RAXWDMDHXHOMLW-MNOVXSKESA-N 0 0 239.246 0.705 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CCCC1 ZINC000629218913 360954748 /nfs/dbraw/zinc/95/47/48/360954748.db2.gz WSDVLKGPSRFFSG-UWVGGRQHSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000629218956 360954901 /nfs/dbraw/zinc/95/49/01/360954901.db2.gz XSWKPOACNBETNN-NEPJUHHUSA-N 0 0 235.283 0.875 10 0 BCAERN Cc1ccsc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629218225 360954921 /nfs/dbraw/zinc/95/49/21/360954921.db2.gz KJBSDEWEXRPLRE-BDAKNGLRSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccc(F)c1 ZINC000629217724 360954990 /nfs/dbraw/zinc/95/49/90/360954990.db2.gz FXZPCJVIINEFOD-QWRGUYRKSA-N 0 0 239.246 0.705 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2O)o1 ZINC000629219530 360955751 /nfs/dbraw/zinc/95/57/51/360955751.db2.gz GFPFWLZNNPFCLV-BDAKNGLRSA-N 0 0 225.244 0.468 10 0 BCAERN CCCCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629222528 360956495 /nfs/dbraw/zinc/95/64/95/360956495.db2.gz CICSFCMSLMDPGD-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN O=C(CC[C@@H]1CCCO1)N[C@H]1CCOC[C@@H]1O ZINC000629224776 360957264 /nfs/dbraw/zinc/95/72/64/360957264.db2.gz NXIUFROCACKYPJ-DCAQKATOSA-N 0 0 243.303 0.212 10 0 BCAERN Cc1ncsc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629224550 360957406 /nfs/dbraw/zinc/95/74/06/360957406.db2.gz GITCJFWDYFZESJ-YUMQZZPRSA-N 0 0 242.300 0.331 10 0 BCAERN CC(F)(F)CCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629223755 360957457 /nfs/dbraw/zinc/95/74/57/360957457.db2.gz DELIGQZIQXBERN-SFYZADRCSA-N 0 0 237.246 0.688 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccoc1 ZINC000629225743 360958184 /nfs/dbraw/zinc/95/81/84/360958184.db2.gz GXVAQSAXDOPQSJ-DTWKUNHWSA-N 0 0 211.217 0.159 10 0 BCAERN Cc1ccccc1CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629227493 360958995 /nfs/dbraw/zinc/95/89/95/360958995.db2.gz UWTYWJUKCXUUMH-OLZOCXBDSA-N 0 0 249.310 0.804 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CC=CCC1 ZINC000629221453 360959065 /nfs/dbraw/zinc/95/90/65/360959065.db2.gz NSUWYHJZABAPPU-AXFHLTTASA-N 0 0 225.288 0.609 10 0 BCAERN CCC[C@H](C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629231827 360961213 /nfs/dbraw/zinc/96/12/13/360961213.db2.gz FCPWDZCNRZYEFC-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)C(C)(C)C ZINC000629233709 360962321 /nfs/dbraw/zinc/96/23/21/360962321.db2.gz AYWZJLIEPIJQQP-BBBLOLIVSA-N 0 0 229.320 0.935 10 0 BCAERN NC(=S)c1cccn(C[C@H]2CCCO2)c1=O ZINC000082664376 181321615 /nfs/dbraw/zinc/32/16/15/181321615.db2.gz IQABEKXVOJMSKB-MRVPVSSYSA-N 0 0 238.312 0.662 10 0 BCAERN COCc1noc([C@H](C)N[C@H](C)COC)n1 ZINC000309668535 491154194 /nfs/dbraw/zinc/15/41/94/491154194.db2.gz VCSXHNVJFXRLCH-SFYZADRCSA-N 0 0 229.280 0.902 10 0 BCAERN CC(C)NC(=S)N1NC(=O)C[C@H]1C ZINC000306613900 361086313 /nfs/dbraw/zinc/08/63/13/361086313.db2.gz LIFVYARLEQKSQS-ZCFIWIBFSA-N 0 0 201.295 0.395 10 0 BCAERN NC(=O)c1ccc(OC(F)(F)F)[nH]c1=O ZINC000238624070 361167732 /nfs/dbraw/zinc/16/77/32/361167732.db2.gz BLGJXEOHWZXQCH-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)C(F)(F)CN)[C@H]1C ZINC000306629585 361299656 /nfs/dbraw/zinc/29/96/56/361299656.db2.gz KBONSXKXOHNKGU-DSYKOEDSSA-N 0 0 206.236 0.741 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)C(F)(F)CN)[C@@H]1C ZINC000306629587 361300231 /nfs/dbraw/zinc/30/02/31/361300231.db2.gz KBONSXKXOHNKGU-QYNIQEEDSA-N 0 0 206.236 0.741 10 0 BCAERN CC1CC(C(=O)NC[C@]2(O)CCO[C@@H]2C)C1 ZINC000579193414 366731138 /nfs/dbraw/zinc/73/11/38/366731138.db2.gz LLFYFNDWVFGILH-LCLYSXEGSA-N 0 0 227.304 0.689 10 0 BCAERN CO[C@H](C)C(=O)N1CC[C@H](CCO)C1 ZINC000162402289 361350026 /nfs/dbraw/zinc/35/00/26/361350026.db2.gz BRYRIUDSBCIUJG-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN O=C([C@H]1CCSC1)N1CC[C@H](CCO)C1 ZINC000162949807 361373447 /nfs/dbraw/zinc/37/34/47/361373447.db2.gz USHRHJNQBJTMGG-ZJUUUORDSA-N 0 0 229.345 0.970 10 0 BCAERN COCCCOCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000180995870 366779641 /nfs/dbraw/zinc/77/96/41/366779641.db2.gz IKCPHHAGVBFMBQ-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)Cc1ccn(C)n1 ZINC000181529312 366820766 /nfs/dbraw/zinc/82/07/66/366820766.db2.gz PLDFWEXQUYVSQK-UWVGGRQHSA-N 0 0 237.303 0.598 10 0 BCAERN CCN1CCO[C@H](CNc2nnc(C)o2)C1 ZINC000309930580 491158306 /nfs/dbraw/zinc/15/83/06/491158306.db2.gz XTBKQIRAXOSXFA-SECBINFHSA-N 0 0 226.280 0.511 10 0 BCAERN CCOC(=O)CCC(=O)N(CCO)C(C)C ZINC000036793706 361475579 /nfs/dbraw/zinc/47/55/79/361475579.db2.gz FLKQJMUZUKDDBP-UHFFFAOYSA-N 0 0 231.292 0.559 10 0 BCAERN COCC(=O)Nc1sccc1C(N)=O ZINC000070225476 361482063 /nfs/dbraw/zinc/48/20/63/361482063.db2.gz UEQQIVWYNCZJLQ-UHFFFAOYSA-N 0 0 214.246 0.432 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[C@@H]1CO ZINC000143095293 361498090 /nfs/dbraw/zinc/49/80/90/361498090.db2.gz AEIVOTLOANDCEL-NKWVEPMBSA-N 0 0 203.238 0.271 10 0 BCAERN Cc1ncc(C[NH+]2CC(C(=O)[O-])C2)s1 ZINC000070569728 361564535 /nfs/dbraw/zinc/56/45/35/361564535.db2.gz PFHZWCNROBUEAQ-UHFFFAOYSA-N 0 0 212.274 0.968 10 0 BCAERN COC[C@@H](C)C(=O)N1C[C@H](C)O[C@H](COC)C1 ZINC000249203941 325640786 /nfs/dbraw/zinc/64/07/86/325640786.db2.gz RKQDGCMNDYBVFP-VWYCJHECSA-N 0 0 245.319 0.531 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCC2(CC2)CC1 ZINC000629651214 361556050 /nfs/dbraw/zinc/55/60/50/361556050.db2.gz CKDUCORESQBXOK-JTQLQIEISA-N 0 0 236.315 0.915 10 0 BCAERN O=C(N1CCSC[C@@H]1CO)C(F)(F)F ZINC000306640133 361593642 /nfs/dbraw/zinc/59/36/42/361593642.db2.gz OYJKBCYZYCEMFY-YFKPBYRVSA-N 0 0 229.223 0.485 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@H](O)[C@H]1C ZINC000448549062 201216368 /nfs/dbraw/zinc/21/63/68/201216368.db2.gz JNAUBRLJONCGLS-ZJUUUORDSA-N 0 0 239.323 0.599 10 0 BCAERN CS(=O)(=O)Cc1nnc2c(Cl)nccn12 ZINC000070616335 361632790 /nfs/dbraw/zinc/63/27/90/361632790.db2.gz SVRGZPOAGFQOJT-UHFFFAOYSA-N 0 0 246.679 0.322 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000070618225 361637365 /nfs/dbraw/zinc/63/73/65/361637365.db2.gz YHFJPXDNORQCBZ-JTQLQIEISA-N 0 0 201.266 0.696 10 0 BCAERN [NH3+]C1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1 ZINC000050291409 181342447 /nfs/dbraw/zinc/34/24/47/181342447.db2.gz OQZDPGBBVMLBFH-UHFFFAOYSA-N 0 0 226.276 0.191 10 0 BCAERN C[C@@H]1CC[C@H]2NCCS(=O)(=O)[C@@H]2C1 ZINC000070627633 361680464 /nfs/dbraw/zinc/68/04/64/361680464.db2.gz CYQOSIQJTYHDLT-IWSPIJDZSA-N 0 0 203.307 0.562 10 0 BCAERN [NH3+]C1CCN(Cc2occc2C(=O)[O-])CC1 ZINC000042429944 181345186 /nfs/dbraw/zinc/34/51/86/181345186.db2.gz ABATURPQNZYVAO-UHFFFAOYSA-N 0 0 224.260 0.901 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1C(N)=S ZINC000070662962 361702942 /nfs/dbraw/zinc/70/29/42/361702942.db2.gz YCLJWWIOEWADAN-LURJTMIESA-N 0 0 222.335 0.087 10 0 BCAERN CCNC(=O)N1CCCC[C@H]1C(N)=S ZINC000070662948 361703455 /nfs/dbraw/zinc/70/34/55/361703455.db2.gz MMSPGHNAOVHYJZ-ZETCQYMHSA-N 0 0 215.322 0.857 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CCN(Cc2ccccc2)C1 ZINC000037180808 363875002 /nfs/dbraw/zinc/87/50/02/363875002.db2.gz WMPKHFFALSAWFD-CYBMUJFWSA-N 0 0 234.299 0.935 10 0 BCAERN Cc1nonc1Cn1cc(N)ccc1=O ZINC000069795311 541304220 /nfs/dbraw/zinc/30/42/20/541304220.db2.gz MDZFVMXDBLIYKZ-UHFFFAOYSA-N 0 0 206.205 0.170 10 0 BCAERN COC(=O)c1nnn2c1NC[C@H]1CCC[C@@H]12 ZINC000234566736 541311544 /nfs/dbraw/zinc/31/15/44/541311544.db2.gz GKLJFQCLANDMIT-RQJHMYQMSA-N 0 0 222.248 0.831 10 0 BCAERN Nc1nn(CO[C@@H]2CCOC2)cc1Cl ZINC000306325213 541313020 /nfs/dbraw/zinc/31/30/20/541313020.db2.gz QMGJFYLNFFZHMC-ZCFIWIBFSA-N 0 0 217.656 0.882 10 0 BCAERN O=Cc1cc(N2C[C@H](O)[C@@H](CO)C2)cs1 ZINC000306338181 541313057 /nfs/dbraw/zinc/31/30/57/541313057.db2.gz XGMYCQCRXRTTGR-XCBNKYQSSA-N 0 0 227.285 0.350 10 0 BCAERN CC(C)=CCCn1cc(N)c(C(N)=O)n1 ZINC000718546708 541316346 /nfs/dbraw/zinc/31/63/46/541316346.db2.gz AMWQUWMNMLVILW-UHFFFAOYSA-N 0 0 208.265 0.921 10 0 BCAERN CN1CCN(Cc2ccc(C=O)o2)C1=O ZINC000161300183 363992734 /nfs/dbraw/zinc/99/27/34/363992734.db2.gz OKKNLUBJLYHIPX-UHFFFAOYSA-N 0 0 208.217 0.960 10 0 BCAERN Nc1nc(Br)n([C@H]2CCOC2)n1 ZINC000725249138 541330618 /nfs/dbraw/zinc/33/06/18/541330618.db2.gz NKKZGVPWOOIPBT-BYPYZUCNSA-N 0 0 233.069 0.584 10 0 BCAERN Cc1c(Cl)cnn1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000725256044 541332974 /nfs/dbraw/zinc/33/29/74/541332974.db2.gz QMICEPQOTHGFDG-CAHLUQPWSA-N 0 0 217.656 0.818 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1CSC1 ZINC000630391769 364098585 /nfs/dbraw/zinc/09/85/85/364098585.db2.gz DIBFNCZAMLNZMR-POYBYMJQSA-N 0 0 228.317 0.133 10 0 BCAERN CCCC[C@@H](C)[C@](O)(C[NH3+])CC(=O)[O-] ZINC000725259999 541334871 /nfs/dbraw/zinc/33/48/71/541334871.db2.gz MDFCGGKZTBGTCE-PSASIEDQSA-N 0 0 203.282 0.977 10 0 BCAERN CC(C)CC(=O)NC[C@H](O)[C@H]1COC(C)(C)O1 ZINC000725268926 541338007 /nfs/dbraw/zinc/33/80/07/541338007.db2.gz GPHMNCAQCAQGQF-VHSXEESVSA-N 0 0 245.319 0.661 10 0 BCAERN CC(C)[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000630574368 364270951 /nfs/dbraw/zinc/27/09/51/364270951.db2.gz GVZXWYDDEQCPHR-BBBLOLIVSA-N 0 0 240.303 0.164 10 0 BCAERN Cn1cnn(Cc2ccc(C=O)o2)c1=O ZINC000161304360 364270966 /nfs/dbraw/zinc/27/09/66/364270966.db2.gz BCVDMDZSUSQJIG-UHFFFAOYSA-N 0 0 207.189 0.036 10 0 BCAERN CCc1nc(=NCCOCCC[NH3+])s[n-]1 ZINC000630535590 364228143 /nfs/dbraw/zinc/22/81/43/364228143.db2.gz WXJLLTRNGLQHSC-UHFFFAOYSA-N 0 0 230.337 0.300 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCCC(=O)NC1CC1 ZINC000170806591 364287663 /nfs/dbraw/zinc/28/76/63/364287663.db2.gz AZBOUPCWAGWDHO-WPRPVWTQSA-N 0 0 239.319 0.753 10 0 BCAERN CCOC(=O)c1noc(C[C@@H]2CCCO2)n1 ZINC000080109144 541355875 /nfs/dbraw/zinc/35/58/75/541355875.db2.gz SBSOVECUTWPQTM-ZETCQYMHSA-N 0 0 226.232 0.968 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CCO[C@H]1C ZINC000134272314 364397209 /nfs/dbraw/zinc/39/72/09/364397209.db2.gz UFVIXADZHZUPRO-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN C[C@@H](NC(=O)N1CCCCCC1)C(N)=O ZINC000136043074 364455778 /nfs/dbraw/zinc/45/57/78/364455778.db2.gz JTOSXOWZJHGQON-MRVPVSSYSA-N 0 0 213.281 0.446 10 0 BCAERN CCN(CC(C)(C)O)C(=O)[C@]1(OC)CCOC1 ZINC000356266660 366846865 /nfs/dbraw/zinc/84/68/65/366846865.db2.gz ANDOLSOFVKGZTQ-LBPRGKRZSA-N 0 0 245.319 0.411 10 0 BCAERN CC[C@H](NC(=O)[C@H](OC)C1CCC1)C(N)=O ZINC000615106897 364496858 /nfs/dbraw/zinc/49/68/58/364496858.db2.gz CCPNRJXDALJNCA-DTWKUNHWSA-N 0 0 228.292 0.182 10 0 BCAERN CO[C@]1(C(=O)N2C[C@H](C)[C@H](C)C2)CCOC1 ZINC000356039057 366842605 /nfs/dbraw/zinc/84/26/05/366842605.db2.gz NNNJDCRTQXUGHN-JFGNBEQYSA-N 0 0 227.304 0.906 10 0 BCAERN CC(C)S[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000037697400 364532550 /nfs/dbraw/zinc/53/25/50/364532550.db2.gz CHOGMMGTZKBPJH-NKWVEPMBSA-N 0 0 210.320 0.286 10 0 BCAERN CCOC(C)(C)C(=O)N[C@@H]1CCCNC1=O ZINC000630861580 364633619 /nfs/dbraw/zinc/63/36/19/364633619.db2.gz VAMHTJZNNLOALM-MRVPVSSYSA-N 0 0 228.292 0.196 10 0 BCAERN [NH3+]CCC(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000040473638 181369014 /nfs/dbraw/zinc/36/90/14/181369014.db2.gz WJNAUXULBJKZJT-UHFFFAOYSA-N 0 0 226.207 0.811 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@H](O)[C@H]1CO ZINC000038351333 364690312 /nfs/dbraw/zinc/69/03/12/364690312.db2.gz ZKEONVKQWLDESS-BDAKNGLRSA-N 0 0 231.292 0.739 10 0 BCAERN Cc1cccc(CNC(=O)[C@H]2NCCO[C@@H]2C)n1 ZINC000328169136 364812879 /nfs/dbraw/zinc/81/28/79/364812879.db2.gz XABSYSDFVZOTDE-PWSUYJOCSA-N 0 0 249.314 0.383 10 0 BCAERN [NH3+]CCCCCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000033433872 181374155 /nfs/dbraw/zinc/37/41/55/181374155.db2.gz QNBNDBVJPAQODD-VIFPVBQESA-N 0 0 228.292 0.581 10 0 BCAERN c1csc([C@H]2CCNc3nnnn32)n1 ZINC000232480771 541417776 /nfs/dbraw/zinc/41/77/76/541417776.db2.gz NQDNURDWPSYFBE-RXMQYKEDSA-N 0 0 208.250 0.535 10 0 BCAERN Cc1coc(-c2cnn(CCO)c2N)n1 ZINC000675053978 541433010 /nfs/dbraw/zinc/43/30/10/541433010.db2.gz BOWUNUAWIOPTIH-UHFFFAOYSA-N 0 0 208.221 0.421 10 0 BCAERN Cn1cc(-c2ccoc2S(N)(=O)=O)cn1 ZINC000675053883 541433318 /nfs/dbraw/zinc/43/33/18/541433318.db2.gz ABEHFMKMEZXSRN-UHFFFAOYSA-N 0 0 227.245 0.328 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@@H]2C(C)C ZINC000669384261 541437767 /nfs/dbraw/zinc/43/77/67/541437767.db2.gz REQOTAYLJUWLEB-WCABBAIRSA-N 0 0 214.261 0.990 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CC[C@@H]2OC ZINC000669384307 541437984 /nfs/dbraw/zinc/43/79/84/541437984.db2.gz SJCBWEXKEBLGOY-FXBDTBDDSA-N 0 0 200.234 0.886 10 0 BCAERN [NH3+]CCCNC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000051355292 181381713 /nfs/dbraw/zinc/38/17/13/181381713.db2.gz NZWRIWFEEVBPGY-UHFFFAOYSA-N 0 0 237.259 0.855 10 0 BCAERN [NH3+]CCNC(=O)Cc1ccccc1C(=O)[O-] ZINC000082290195 181393986 /nfs/dbraw/zinc/39/39/86/181393986.db2.gz SIVOMXYYYBEJGI-UHFFFAOYSA-N 0 0 222.244 0.002 10 0 BCAERN [NH3+]CCNC(=O)c1ccc([O-])c(Cl)c1 ZINC000019266343 181395457 /nfs/dbraw/zinc/39/54/57/181395457.db2.gz NEVCHAJLHMRVNS-UHFFFAOYSA-N 0 0 214.652 0.734 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCCCC1 ZINC000171347505 365192664 /nfs/dbraw/zinc/19/26/64/365192664.db2.gz NWGGPWAFWCYLCS-RKDXNWHRSA-N 0 0 211.261 0.808 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H](C)COC)CCO1 ZINC000171526452 365209731 /nfs/dbraw/zinc/20/97/31/365209731.db2.gz VZGHLPKCTKYXLV-VHSXEESVSA-N 0 0 215.293 0.906 10 0 BCAERN COC[C@@H](C)C(=O)NCCCC(=O)N(C)C ZINC000171533119 365210703 /nfs/dbraw/zinc/21/07/03/365210703.db2.gz UATZOYKNHPSTDY-SECBINFHSA-N 0 0 230.308 0.254 10 0 BCAERN COCCOCCNC(=O)[C@H](C)COC ZINC000171533360 365211123 /nfs/dbraw/zinc/21/11/23/365211123.db2.gz XNYIARODXQVMQL-SECBINFHSA-N 0 0 219.281 0.048 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H](OC)C1 ZINC000171541449 365212178 /nfs/dbraw/zinc/21/21/78/365212178.db2.gz DEFDRIVJRNKCJX-UWVGGRQHSA-N 0 0 215.293 0.906 10 0 BCAERN COC[C@@H](C)C(=O)NC(C)(C)COC ZINC000171540588 365212763 /nfs/dbraw/zinc/21/27/63/365212763.db2.gz MHEXXQHONGMGTC-MRVPVSSYSA-N 0 0 203.282 0.810 10 0 BCAERN CNC(=O)CNC(=O)N[C@H](C)C(C)(C)C ZINC000171924899 365256455 /nfs/dbraw/zinc/25/64/55/365256455.db2.gz ACHQAMGJJPKWRP-SSDOTTSWSA-N 0 0 215.297 0.466 10 0 BCAERN CC(C)CC(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000174348751 365483420 /nfs/dbraw/zinc/48/34/20/365483420.db2.gz WQMVNPSUGSXECR-VXGBXAGGSA-N 0 0 242.363 0.946 10 0 BCAERN O[C@H]1CC[NH2+]C[C@H]1NCc1ccccc1 ZINC000675060626 541463741 /nfs/dbraw/zinc/46/37/41/541463741.db2.gz JXPVIKVXPQNYKM-NEPJUHHUSA-N 0 0 206.289 0.499 10 0 BCAERN C[C@H]1C[C@H](O)CN1c1ccc(C=O)nc1 ZINC000675064705 541466600 /nfs/dbraw/zinc/46/66/00/541466600.db2.gz PZYKEYKVKUYLAU-KWQFWETISA-N 0 0 206.245 0.854 10 0 BCAERN CN(c1ccc(C=O)o1)[C@@H]1COC[C@@H]1O ZINC000675064801 541466892 /nfs/dbraw/zinc/46/68/92/541466892.db2.gz TZOWAAMILZGWKW-BDAKNGLRSA-N 0 0 211.217 0.288 10 0 BCAERN O=C([O-])C1([C@]2(O)CCC[NH2+]C2)CCCC1 ZINC000685947571 541496899 /nfs/dbraw/zinc/49/68/99/541496899.db2.gz PKRVTMJBDJUWPJ-NSHDSACASA-N 0 0 213.277 0.746 10 0 BCAERN Nc1nc(Cl)nc(-c2cncnc2)n1 ZINC000229822975 541499790 /nfs/dbraw/zinc/49/97/90/541499790.db2.gz BSYFFNNPJFPFGY-UHFFFAOYSA-N 0 0 208.612 0.564 10 0 BCAERN C[C@H]1CC[C@H](Cn2ccc(=O)c(N)c2)O1 ZINC000232001081 541503398 /nfs/dbraw/zinc/50/33/98/541503398.db2.gz CVYQOBYGJVJAAV-DTWKUNHWSA-N 0 0 208.261 0.998 10 0 BCAERN CCOCCC(=O)C1=C(O)C(C)(C)OC1 ZINC000328267337 541504638 /nfs/dbraw/zinc/50/46/38/541504638.db2.gz UQUIAIARKBEWGI-QMMMGPOBSA-N 0 0 214.261 0.976 10 0 BCAERN CC(C)(C)S(=O)(=O)CCn1cc(N)cn1 ZINC000232696059 541504963 /nfs/dbraw/zinc/50/49/63/541504963.db2.gz CAUQMVRFVADKHV-UHFFFAOYSA-N 0 0 231.321 0.679 10 0 BCAERN c1ccc([C@@H]2CNc3nnnn3C2)cc1 ZINC000232557422 541504978 /nfs/dbraw/zinc/50/49/78/541504978.db2.gz SMTXDGPLVAJIKP-SECBINFHSA-N 0 0 201.233 0.882 10 0 BCAERN CC[C@@]([NH3+])(CCCn1cncn1)C(=O)[O-] ZINC000234067977 541511474 /nfs/dbraw/zinc/51/14/74/541511474.db2.gz FYRJYJMRCOEUCD-SECBINFHSA-N 0 0 212.253 0.250 10 0 BCAERN CCc1nc2n(n1)[C@@H](C(OC)OC)CCN2 ZINC000234231364 541512277 /nfs/dbraw/zinc/51/22/77/541512277.db2.gz NUSMJEZKLUTNST-SSDOTTSWSA-N 0 0 226.280 0.816 10 0 BCAERN CCn1cc([C@H]2CCNc3ncnn32)cn1 ZINC000234244155 541512395 /nfs/dbraw/zinc/51/23/95/541512395.db2.gz KPHMYJQSMJMBFW-SECBINFHSA-N 0 0 218.264 0.900 10 0 BCAERN CC(C)S(=O)(=O)CCn1cc(N)cn1 ZINC000232960741 541509148 /nfs/dbraw/zinc/50/91/48/541509148.db2.gz ORWFXRLTRZACSG-UHFFFAOYSA-N 0 0 217.294 0.289 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(N)nn2[C@@H]1C ZINC000233693549 541510220 /nfs/dbraw/zinc/51/02/20/541510220.db2.gz YWEUCEXQOKIRLH-RITPCOANSA-N 0 0 225.252 0.026 10 0 BCAERN Cc1cnn(CCNC(=O)Cc2ccn(C)n2)c1 ZINC000183627418 367033668 /nfs/dbraw/zinc/03/36/68/367033668.db2.gz BFCIKMGHFMSCMP-UHFFFAOYSA-N 0 0 247.302 0.284 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@@H](O)C1(C)C ZINC000381583878 367433196 /nfs/dbraw/zinc/43/31/96/367433196.db2.gz BFLRVCXUTIOWKQ-BBBLOLIVSA-N 0 0 227.304 0.783 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2snnc2C)C1 ZINC000381601451 367436562 /nfs/dbraw/zinc/43/65/62/367436562.db2.gz HHANRSTYYLNJEW-DTWKUNHWSA-N 0 0 243.332 0.428 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)[C@@H]1CCCO1 ZINC000384952165 367764282 /nfs/dbraw/zinc/76/42/82/367764282.db2.gz GHYBQSIRSQWVTK-GUBZILKMSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)c1cscn1 ZINC000617828660 367768023 /nfs/dbraw/zinc/76/80/23/367768023.db2.gz RMQXMDZBSLMOKL-NKWVEPMBSA-N 0 0 239.300 0.456 10 0 BCAERN CCc1nc(CN2CCC[C@H](O)[C@@H]2C)no1 ZINC000385094868 367788065 /nfs/dbraw/zinc/78/80/65/367788065.db2.gz YQEMIECKOUMPGA-IUCAKERBSA-N 0 0 225.292 0.977 10 0 BCAERN COc1c(CNc2cn(C)nn2)c(C)nn1C ZINC000581857908 367844823 /nfs/dbraw/zinc/84/48/23/367844823.db2.gz WYYWOSHIBXLQSX-UHFFFAOYSA-N 0 0 236.279 0.478 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000615751295 368249999 /nfs/dbraw/zinc/24/99/99/368249999.db2.gz WSAYODFUVMKCIF-UTLUCORTSA-N 0 0 231.292 0.020 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)n(C)n1 ZINC000615695096 368209501 /nfs/dbraw/zinc/20/95/01/368209501.db2.gz XJNKKEYSFYCLEB-VHSXEESVSA-N 0 0 237.303 0.762 10 0 BCAERN Cc1ccc(S(=O)(=O)n2ccnn2)cc1 ZINC000034537692 368324262 /nfs/dbraw/zinc/32/42/62/368324262.db2.gz IXRLPFBYEXQREK-UHFFFAOYSA-N 0 0 223.257 0.824 10 0 BCAERN c1cnc(C2CCOCC2)c(OC2C[NH2+]C2)n1 ZINC000146315344 368349824 /nfs/dbraw/zinc/34/98/24/368349824.db2.gz FEAUQXGPAHGVDJ-UHFFFAOYSA-N 0 0 235.287 0.721 10 0 BCAERN COC(=O)c1cnc(-c2cccnn2)nc1O ZINC000169083866 368352541 /nfs/dbraw/zinc/35/25/41/368352541.db2.gz GBUSMGIYKYXHIA-UHFFFAOYSA-N 0 0 232.199 0.426 10 0 BCAERN C[C@]([NH3+])(C(=O)[O-])c1ccnc(Cl)c1 ZINC000078632818 368424189 /nfs/dbraw/zinc/42/41/89/368424189.db2.gz JKOWMWFQWMNOEM-MRVPVSSYSA-N 0 0 200.625 0.994 10 0 BCAERN Cn1nc(C(=O)[O-])c2cc(C[NH3+])ccc21 ZINC000215256267 368401031 /nfs/dbraw/zinc/40/10/31/368401031.db2.gz RZZBATHJITUJRO-UHFFFAOYSA-N 0 0 205.217 0.730 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@](C)(O)C1 ZINC000253069238 368443733 /nfs/dbraw/zinc/44/37/33/368443733.db2.gz LLTATHSWKBZBND-SCZZXKLOSA-N 0 0 201.266 0.696 10 0 BCAERN O=S1(=O)N[C@H](Cc2ccccc2)CCO1 ZINC000105642902 368451941 /nfs/dbraw/zinc/45/19/41/368451941.db2.gz XBGJFDQFAYVTBU-JTQLQIEISA-N 0 0 227.285 0.852 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](N)C(=O)[O-])C[C@H]1C ZINC000253077270 368471268 /nfs/dbraw/zinc/47/12/68/368471268.db2.gz RZHYICTVORDHNE-HLTSFMKQSA-N 0 0 200.282 0.376 10 0 BCAERN C[C@@]1(O)CCCC[C@]1(C)S(N)(=O)=O ZINC000203834736 368631397 /nfs/dbraw/zinc/63/13/97/368631397.db2.gz QFALKKDDUQMZMW-SFYZADRCSA-N 0 0 207.295 0.359 10 0 BCAERN O=c1[nH]cc(NNc2ccccc2)c(=O)[nH]1 ZINC000001736142 368690829 /nfs/dbraw/zinc/69/08/29/368690829.db2.gz VAWSPZYYMANGHS-UHFFFAOYSA-N 0 0 218.216 0.502 10 0 BCAERN O=C([C@@H]1CC12CC2)N1CCO[C@@H](CO)C1 ZINC000622451246 370927064 /nfs/dbraw/zinc/92/70/64/370927064.db2.gz ZTWWLPVNVAWQEJ-BDAKNGLRSA-N 0 0 211.261 0.006 10 0 BCAERN C=CS(=O)(=O)N1CCC2(CC1)OCCO2 ZINC000114706884 368948317 /nfs/dbraw/zinc/94/83/17/368948317.db2.gz WRESCPQWCGXFHA-UHFFFAOYSA-N 0 0 233.289 0.299 10 0 BCAERN O=c1c2sccc2ccn1CC(O)O ZINC000115632249 369004128 /nfs/dbraw/zinc/00/41/28/369004128.db2.gz NJWKIOCLJZVMJJ-UHFFFAOYSA-N 0 0 211.242 0.374 10 0 BCAERN COC(=O)c1ccnc(CN2CCOCC2)c1 ZINC000115751696 369006825 /nfs/dbraw/zinc/00/68/25/369006825.db2.gz BZTJVBMOZBTJLF-UHFFFAOYSA-N 0 0 236.271 0.700 10 0 BCAERN CN(C)Cc1cc2c(nc(N)[nH]c2=O)[nH]1 ZINC000005502564 369027292 /nfs/dbraw/zinc/02/72/92/369027292.db2.gz XMISEBBWYDGNKD-UHFFFAOYSA-N 0 0 207.237 0.307 10 0 BCAERN COC(=O)[C@@]1(OC)NC(=O)c2ccccc2C1=O ZINC000616221002 369063930 /nfs/dbraw/zinc/06/39/30/369063930.db2.gz SSBLHLLLXUJEKR-GFCCVEGCSA-N 0 0 249.222 0.128 10 0 BCAERN COCC(=O)Nc1ccnc(Cl)n1 ZINC000161441962 369090095 /nfs/dbraw/zinc/09/00/95/369090095.db2.gz IZZHBOSVJUUMIB-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN CC(C)S(=O)(=O)NN1CCCCC1 ZINC000215137389 369098014 /nfs/dbraw/zinc/09/80/14/369098014.db2.gz FITLURUOUVFJHX-UHFFFAOYSA-N 0 0 206.311 0.715 10 0 BCAERN O[C@@H]1OC[C@@H]2O[C@@H](c3ccccc3)O[C@H]1[C@H]2O ZINC000106403244 369115627 /nfs/dbraw/zinc/11/56/27/369115627.db2.gz DXUSHRSYTIBESD-KKJSVHSVSA-N 0 0 238.239 0.179 10 0 BCAERN C[C@H]1COCCN1c1ncc(CO)s1 ZINC000054911157 369108819 /nfs/dbraw/zinc/10/88/19/369108819.db2.gz LPQREFGSHZGVTR-ZETCQYMHSA-N 0 0 214.290 0.861 10 0 BCAERN OCCN1CCCO[C@H](c2ccon2)C1 ZINC000616682328 369111228 /nfs/dbraw/zinc/11/12/28/369111228.db2.gz YOESITXIEBLFRO-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCCO[C@H](c2ccncn2)C1 ZINC000616682434 369111462 /nfs/dbraw/zinc/11/14/62/369111462.db2.gz ZGDIUGPQJDJKOG-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN NS(=O)(=O)N1CCc2ccccc2[C@H]1F ZINC000616689894 369112696 /nfs/dbraw/zinc/11/26/96/369112696.db2.gz LMJGVAPHWPRZBR-VIFPVBQESA-N 0 0 230.264 0.716 10 0 BCAERN CCOC(=O)[C@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616690779 369113489 /nfs/dbraw/zinc/11/34/89/369113489.db2.gz HEASSFBDMMXNDM-SECBINFHSA-N 0 0 249.270 0.929 10 0 BCAERN NS(=O)(=O)N1C[C@H](F)Nc2ccccc21 ZINC000616691563 369113501 /nfs/dbraw/zinc/11/35/01/369113501.db2.gz LSRXTNWVIYOHJF-MRVPVSSYSA-N 0 0 231.252 0.418 10 0 BCAERN [NH3+]CCN1c2ccccc2NC[C@@H]1c1nnn[n-]1 ZINC000616692469 369114733 /nfs/dbraw/zinc/11/47/33/369114733.db2.gz RYCKPGCHEJYDNG-SNVBAGLBSA-N 0 0 245.290 0.132 10 0 BCAERN COC(=O)c1cnc2c(c1)NC(=O)CS2 ZINC000137221807 259536721 /nfs/dbraw/zinc/53/67/21/259536721.db2.gz HVFSNKWAUPKWPC-UHFFFAOYSA-N 0 0 224.241 0.912 10 0 BCAERN CCCCC(=O)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404065240 369418817 /nfs/dbraw/zinc/41/88/17/369418817.db2.gz NQWUCCKKETUQCO-QWRGUYRKSA-N 0 0 226.320 0.766 10 0 BCAERN CSC[C@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000157248948 326264006 /nfs/dbraw/zinc/26/40/06/326264006.db2.gz KYEQOOVOLSGKFH-RKDXNWHRSA-N 0 0 242.344 0.477 10 0 BCAERN CSC[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000157249240 326264094 /nfs/dbraw/zinc/26/40/94/326264094.db2.gz KYEQOOVOLSGKFH-DTWKUNHWSA-N 0 0 242.344 0.477 10 0 BCAERN Nc1cc(=O)[nH]c(S[C@@H]2CCOC2)n1 ZINC000069623243 370964762 /nfs/dbraw/zinc/96/47/62/370964762.db2.gz OJKCARWXADEEIY-RXMQYKEDSA-N 0 0 213.262 0.233 10 0 BCAERN CCOC(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250466113 369532240 /nfs/dbraw/zinc/53/22/40/369532240.db2.gz FCYUVOHVOOIBJB-AYMMMOKOSA-N 0 0 211.261 0.712 10 0 BCAERN [NH3+]Cc1ccc(Cn2[n-]c(=O)ccc2=O)c(F)c1 ZINC000019389081 181483030 /nfs/dbraw/zinc/48/30/30/181483030.db2.gz LUJMKEPQRILJAQ-UHFFFAOYSA-N 0 0 249.245 0.595 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccncc1 ZINC000620891050 370046467 /nfs/dbraw/zinc/04/64/67/370046467.db2.gz YOFUEEJZBLMDJP-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN CO[C@@H](C(=O)NC1CC(CO)C1)C1CCC1 ZINC000620881606 370036434 /nfs/dbraw/zinc/03/64/34/370036434.db2.gz OQAQPHXVPMQMLJ-BOBPJJCASA-N 0 0 227.304 0.689 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)ccn1 ZINC000620881876 370037236 /nfs/dbraw/zinc/03/72/36/370037236.db2.gz XYUAYRUBQSPKDV-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1CCCCO1 ZINC000620883330 370040260 /nfs/dbraw/zinc/04/02/60/370040260.db2.gz USJFCWZLLINWGO-RTBKNWGFSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccncc1F ZINC000620883719 370040732 /nfs/dbraw/zinc/04/07/32/370040732.db2.gz JQSFLPBHDKCRME-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN Cc1cccnc1C(=O)NC1CC(CO)C1 ZINC000620883704 370040920 /nfs/dbraw/zinc/04/09/20/370040920.db2.gz JHQOKZPBJVYBSP-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN CN(C)c1cc(C(=O)NC2CC(CO)C2)ccn1 ZINC000620884446 370041525 /nfs/dbraw/zinc/04/15/25/370041525.db2.gz GXZLJOWGSMYRHL-UHFFFAOYSA-N 0 0 249.314 0.648 10 0 BCAERN CCOCCC(=O)NC1CC(CO)C1 ZINC000620884597 370041539 /nfs/dbraw/zinc/04/15/39/370041539.db2.gz LJGILECMKDKWPF-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN COC(C)(C)C(=O)NC1CC(CO)C1 ZINC000620884705 370041594 /nfs/dbraw/zinc/04/15/94/370041594.db2.gz OTFYEHTVJZIHIT-UHFFFAOYSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](C(=O)NC1CC(CO)C1)n1cccn1 ZINC000620885189 370041628 /nfs/dbraw/zinc/04/16/28/370041628.db2.gz DPZLYGLZLIYVRQ-XNWIYYODSA-N 0 0 223.276 0.331 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1CCCS1 ZINC000620884069 370041906 /nfs/dbraw/zinc/04/19/06/370041906.db2.gz WRFRKNAFMXLJCS-HACHORDNSA-N 0 0 215.318 0.769 10 0 BCAERN CC(C)OCC(=O)NC1CC(CO)C1 ZINC000620885768 370042667 /nfs/dbraw/zinc/04/26/67/370042667.db2.gz XVJDUXAZIRXUOV-UHFFFAOYSA-N 0 0 201.266 0.299 10 0 BCAERN COc1ncccc1C(=O)NC1CC(CO)C1 ZINC000620886967 370042788 /nfs/dbraw/zinc/04/27/88/370042788.db2.gz MPOIHOSWXUMCMZ-UHFFFAOYSA-N 0 0 236.271 0.591 10 0 BCAERN CCO[C@H]1C[C@H]1C(=O)NC1CC(CO)C1 ZINC000620887552 370044024 /nfs/dbraw/zinc/04/40/24/370044024.db2.gz ZTHMKNIKOPYYCC-BMNUFHGDSA-N 0 0 213.277 0.299 10 0 BCAERN Cc1nnsc1CSC[C@H](O)CO ZINC000308275995 370117302 /nfs/dbraw/zinc/11/73/02/370117302.db2.gz VNZUOQHIIFBIBA-ZCFIWIBFSA-N 0 0 220.319 0.433 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H]1C(=O)[O-] ZINC000238106164 259543065 /nfs/dbraw/zinc/54/30/65/259543065.db2.gz ONLMMXHPZXLQOG-RQJHMYQMSA-N 0 0 230.264 0.326 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2COCCN2)C[C@H]1C ZINC000252644706 370105243 /nfs/dbraw/zinc/10/52/43/370105243.db2.gz PCTDVIDIARRULK-OPRDCNLKSA-N 0 0 212.293 0.089 10 0 BCAERN O=C(NCC1(CO)CC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252696413 370116989 /nfs/dbraw/zinc/11/69/89/370116989.db2.gz AAYFRCPQMURQLT-ILWJIGKKSA-N 0 0 209.289 0.921 10 0 BCAERN CCCCC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000074862883 370049667 /nfs/dbraw/zinc/04/96/67/370049667.db2.gz LXZZTSXIBBXFNO-SECBINFHSA-N 0 0 212.293 0.771 10 0 BCAERN CN1C[C@@H](CNC(=O)c2ccccc2)CC1=O ZINC000074862916 370049760 /nfs/dbraw/zinc/04/97/60/370049760.db2.gz UCOQRBDOWRSZDT-SNVBAGLBSA-N 0 0 232.283 0.895 10 0 BCAERN OC[C@@H]1CN(c2nccc3nccnc32)CCO1 ZINC000621275697 370206961 /nfs/dbraw/zinc/20/69/61/370206961.db2.gz DYUVATKCOAVUBR-VIFPVBQESA-N 0 0 246.270 0.222 10 0 BCAERN COc1nc(C)nc(N[C@@H]2C[C@H]2CO)c1C ZINC000309878430 370271204 /nfs/dbraw/zinc/27/12/04/370271204.db2.gz UJBMTZMGVFLUTC-DTWKUNHWSA-N 0 0 223.276 0.895 10 0 BCAERN CCS(=O)(=O)NCC[C@@H]1CCCO1 ZINC000064943650 370386712 /nfs/dbraw/zinc/38/67/12/370386712.db2.gz XYQBWZFKHBOQGS-QMMMGPOBSA-N 0 0 207.295 0.495 10 0 BCAERN Cc1cc(CN2CC[C@@H]3OCC[NH2+][C@@H]3C2)ccn1 ZINC000621776063 370524373 /nfs/dbraw/zinc/52/43/73/370524373.db2.gz BAULMBQDEOAQCW-KGLIPLIRSA-N 0 0 247.342 0.953 10 0 BCAERN Cn1nnc(Br)c1CNO ZINC000215347508 370631339 /nfs/dbraw/zinc/63/13/39/370631339.db2.gz SRUZPBXVOOFNNW-UHFFFAOYSA-N 0 0 207.031 0.056 10 0 BCAERN NC(=O)c1nc(C(F)(F)F)ccc1N ZINC000118190056 370999150 /nfs/dbraw/zinc/99/91/50/370999150.db2.gz REVXQVKVDSSRJX-UHFFFAOYSA-N 0 0 205.139 0.782 10 0 BCAERN O=C(NC[C@@H]1CCn2ccnc2C1)c1ccn[nH]1 ZINC000328628718 371132818 /nfs/dbraw/zinc/13/28/18/371132818.db2.gz NZGVAHXVYJSIKL-SECBINFHSA-N 0 0 245.286 0.599 10 0 BCAERN NS(=O)(=O)c1ccncc1OC1CC1 ZINC000095724850 181532144 /nfs/dbraw/zinc/53/21/44/181532144.db2.gz ZTNAFZLLCGDIFO-UHFFFAOYSA-N 0 0 214.246 0.270 10 0 BCAERN [NH3+][C@@H](Cc1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000034117101 181554735 /nfs/dbraw/zinc/55/47/35/181554735.db2.gz HPGGFMVTHJHFTK-QMMMGPOBSA-N 0 0 223.228 0.412 10 0 BCAERN [NH3+][C@@H](Cc1ccnc(Cl)c1)C(=O)[O-] ZINC000039120756 181557941 /nfs/dbraw/zinc/55/79/41/181557941.db2.gz LHQLWGWKBFFKJA-LURJTMIESA-N 0 0 200.625 0.689 10 0 BCAERN [NH3+][C@@H]1CCN(c2ccc(C(=O)[O-])cc2)C1 ZINC000050913516 181589973 /nfs/dbraw/zinc/58/99/73/181589973.db2.gz HKLWJDIRRSGAOE-SECBINFHSA-N 0 0 206.245 0.922 10 0 BCAERN [NH3+][C@H](CCN1CCc2ccccc21)C(=O)[O-] ZINC000062439293 181614625 /nfs/dbraw/zinc/61/46/25/181614625.db2.gz AXDVIYCNUTUIHU-SNVBAGLBSA-N 0 0 220.272 0.851 10 0 BCAERN [NH3+][C@H](CSC[C@H](O)c1ccccc1)C(=O)[O-] ZINC000037492250 181623052 /nfs/dbraw/zinc/62/30/52/181623052.db2.gz ZOYQWRJVUKUOQC-ZJUUUORDSA-N 0 0 241.312 0.865 10 0 BCAERN [NH3+][C@H](C[C@H](O)c1cccc(O)c1)C(=O)[O-] ZINC000027110197 181623976 /nfs/dbraw/zinc/62/39/76/181623976.db2.gz APPLEPDDBNLZPX-BDAKNGLRSA-N 0 0 211.217 0.228 10 0 BCAERN [NH3+][C@H](CSC[C@H]1CCCO1)C(=O)[O-] ZINC000019518529 181624166 /nfs/dbraw/zinc/62/41/66/181624166.db2.gz AGIXDTJBCKCUQZ-RNFRBKRXSA-N 0 0 205.279 0.311 10 0 BCAERN [NH3+][C@H](Cc1ccc2ocnc2c1)C(=O)[O-] ZINC000082379117 181626164 /nfs/dbraw/zinc/62/61/64/181626164.db2.gz HRGXCZFIMFCBEX-SSDOTTSWSA-N 0 0 206.201 0.782 10 0 BCAERN [NH3+][C@H]1CCC[C@H](C(=O)N2CCC[C@@H]2C(=O)[O-])C1 ZINC000070576980 181647429 /nfs/dbraw/zinc/64/74/29/181647429.db2.gz CKWGLHLNBNZZTG-LPEHRKFASA-N 0 0 240.303 0.580 10 0 BCAERN Nc1cc(NS(N)(=O)=O)ccc1F ZINC000019424031 181689057 /nfs/dbraw/zinc/68/90/57/181689057.db2.gz JKKQWMAQIBFQRG-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN Nc1cc2ncnc(Br)n2n1 ZINC000082371284 181692800 /nfs/dbraw/zinc/69/28/00/181692800.db2.gz RZOLCKXGXUGYOM-UHFFFAOYSA-N 0 0 214.026 0.469 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCOC2=O)cc1 ZINC000019811971 181702783 /nfs/dbraw/zinc/70/27/83/181702783.db2.gz QPXXMPJKCKEFPS-SECBINFHSA-N 0 0 220.228 0.314 10 0 BCAERN Nc1cccc(C(=O)N2CCC[C@@H](O)C2)n1 ZINC000051072132 181740311 /nfs/dbraw/zinc/74/03/11/181740311.db2.gz PTERNSQBXVKLTH-MRVPVSSYSA-N 0 0 221.260 0.261 10 0 BCAERN COC1CC(C(=O)N[C@H]2CCC[C@@H](O)C2)C1 ZINC000624262824 371448781 /nfs/dbraw/zinc/44/87/81/371448781.db2.gz XUTUTQUCWDRMPX-LIZLNQBYSA-N 0 0 227.304 0.831 10 0 BCAERN Nc1cccc(OC[C@@H]2CNC(=O)O2)c1 ZINC000038055309 181747256 /nfs/dbraw/zinc/74/72/56/181747256.db2.gz GQUUWAUYSHIIFQ-VIFPVBQESA-N 0 0 208.217 0.756 10 0 BCAERN Cn1cnc2c1ncnc2N1CC=CCN1 ZINC000624416960 371504415 /nfs/dbraw/zinc/50/44/15/371504415.db2.gz IIJJBHQXNWXDDG-UHFFFAOYSA-N 0 0 216.248 0.244 10 0 BCAERN Nc1ccsc1C(=O)NCCn1cccn1 ZINC000042538569 181766331 /nfs/dbraw/zinc/76/63/31/181766331.db2.gz RYEWPRGKZOGNKV-UHFFFAOYSA-N 0 0 236.300 0.957 10 0 BCAERN Cn1cnc2c1ncnc2N[C@H]1CCCNC1=O ZINC000624504491 371522689 /nfs/dbraw/zinc/52/26/89/371522689.db2.gz RCSJBDTYFGABDD-ZETCQYMHSA-N 0 0 246.274 0.054 10 0 BCAERN Nc1ccccc1C(=O)N1CCC(O)CC1 ZINC000019259170 181752460 /nfs/dbraw/zinc/75/24/60/181752460.db2.gz LGNGJVLKAQIKQX-UHFFFAOYSA-N 0 0 220.272 0.866 10 0 BCAERN Nc1cccnc1S[C@@H]1CCS(=O)(=O)C1 ZINC000036854728 181759797 /nfs/dbraw/zinc/75/97/97/181759797.db2.gz TXKSDIKYDLSMCO-SSDOTTSWSA-N 0 0 244.341 0.943 10 0 BCAERN CCn1c(C)nnc1[C@H]1CSCCN1 ZINC000126775546 371549090 /nfs/dbraw/zinc/54/90/90/371549090.db2.gz VNLPXWPWDIVWCS-MRVPVSSYSA-N 0 0 212.322 0.984 10 0 BCAERN Cc1nc(Sc2nccc(N)n2)n[nH]1 ZINC000161762955 371562565 /nfs/dbraw/zinc/56/25/65/371562565.db2.gz KQXZPENTGUIIIO-UHFFFAOYSA-N 0 0 208.250 0.637 10 0 BCAERN C[C@@H]1C(=O)NC(=O)C[C@H]1c1nccs1 ZINC000161786380 371564079 /nfs/dbraw/zinc/56/40/79/371564079.db2.gz GAYPLRQHSOWPKT-NTSWFWBYSA-N 0 0 210.258 0.909 10 0 BCAERN C[C@@H]1CCCCC[C@@H]1NS(N)(=O)=O ZINC000161869350 371573989 /nfs/dbraw/zinc/57/39/89/371573989.db2.gz DDWUXMCQIUFVFE-SFYZADRCSA-N 0 0 206.311 0.748 10 0 BCAERN O=C1CSCC(=O)N1CC1(O)CCC1 ZINC000131304628 371583640 /nfs/dbraw/zinc/58/36/40/371583640.db2.gz KNYOCJSWQVOPPG-UHFFFAOYSA-N 0 0 215.274 0.003 10 0 BCAERN Nc1cnn(CC(=O)NCc2nccs2)c1 ZINC000041011468 181772535 /nfs/dbraw/zinc/77/25/35/181772535.db2.gz HHPHIXHLVUTLEW-UHFFFAOYSA-N 0 0 237.288 0.238 10 0 BCAERN O=C([O-])[C@@]1(Cc2nccs2)CCC[NH2+]1 ZINC000215711913 371619982 /nfs/dbraw/zinc/61/99/82/371619982.db2.gz LRAJANJXELEAQH-VIFPVBQESA-N 0 0 212.274 0.892 10 0 BCAERN Cc1c2nnc(CO)n2nc(Cl)c1C ZINC000162123387 371613855 /nfs/dbraw/zinc/61/38/55/371613855.db2.gz NJHPHTMKDLRQEH-UHFFFAOYSA-N 0 0 212.640 0.887 10 0 BCAERN Nc1nc(NC(=O)C(F)(F)F)ns1 ZINC000028629026 371624959 /nfs/dbraw/zinc/62/49/59/371624959.db2.gz JXLIOQNYPJRKEU-UHFFFAOYSA-N 0 0 212.156 0.621 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1ccccc1F ZINC000162309317 371654989 /nfs/dbraw/zinc/65/49/89/371654989.db2.gz YTQDUTGJVYZBKG-LURJTMIESA-N 0 0 218.253 0.680 10 0 BCAERN NS(=O)(=O)N=c1[nH]c(C2CC2)cs1 ZINC000162316740 371656903 /nfs/dbraw/zinc/65/69/03/371656903.db2.gz YIKSLONAKAGUJK-UHFFFAOYSA-N 0 0 219.291 0.636 10 0 BCAERN Nc1ncc2nnn(-c3ccccc3)c2n1 ZINC000207572791 181799475 /nfs/dbraw/zinc/79/94/75/181799475.db2.gz XXLKGBDOPXBTKJ-UHFFFAOYSA-N 0 0 212.216 0.793 10 0 BCAERN C[C@H](Nc1nncs1)C(=O)NC1CC1 ZINC000162576362 371720043 /nfs/dbraw/zinc/72/00/43/371720043.db2.gz DYTVSBQZMLLMMM-YFKPBYRVSA-N 0 0 212.278 0.617 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@](C)(N)C(F)(F)F ZINC000226688123 371724273 /nfs/dbraw/zinc/72/42/73/371724273.db2.gz ZJGIXNXUTPOPSQ-JCGDXUMPSA-N 0 0 210.199 0.791 10 0 BCAERN Cn1cc(C(=O)[C@@](C)(N)C(F)(F)F)cn1 ZINC000226698421 371725993 /nfs/dbraw/zinc/72/59/93/371725993.db2.gz RQEAHJOCCBZNQH-SSDOTTSWSA-N 0 0 221.182 0.883 10 0 BCAERN C[C@@H](CO)S[C@H]1CCS(=O)(=O)C1 ZINC000162617923 371729534 /nfs/dbraw/zinc/72/95/34/371729534.db2.gz AOECVYFISLSRRF-BQBZGAKWSA-N 0 0 210.320 0.288 10 0 BCAERN Nc1ncc(C(=O)N2CC[C@H](O)C2)cc1Cl ZINC000061713956 181797084 /nfs/dbraw/zinc/79/70/84/181797084.db2.gz BKBRJJUIRZCJDQ-ZETCQYMHSA-N 0 0 241.678 0.524 10 0 BCAERN Nc1ncc(I)nn1 ZINC000039436855 181798187 /nfs/dbraw/zinc/79/81/87/181798187.db2.gz NLGHPEZDURXTNP-UHFFFAOYSA-N 0 0 221.989 0.058 10 0 BCAERN Nc1nc2c(c(C(F)(F)F)n1)C[C@@H](O)CC2 ZINC000043464235 181790789 /nfs/dbraw/zinc/79/07/89/181790789.db2.gz ATYXELZGFLPJRT-BYPYZUCNSA-N 0 0 233.193 0.927 10 0 BCAERN ONCc1cnc2cnc(Br)cn12 ZINC000132037189 371746101 /nfs/dbraw/zinc/74/61/01/371746101.db2.gz NTJNQKHHNBXOQR-UHFFFAOYSA-N 0 0 243.064 0.971 10 0 BCAERN Nc1ncn(CC(=O)Nc2ccc(F)cc2)n1 ZINC000037996098 181805491 /nfs/dbraw/zinc/80/54/91/181805491.db2.gz UANKPNKSMAESIP-UHFFFAOYSA-N 0 0 235.222 0.638 10 0 BCAERN C[C@@H]1C[NH2+]CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000216515862 371760965 /nfs/dbraw/zinc/76/09/65/371760965.db2.gz BPOYDGIHOINXBT-PHDIDXHHSA-N 0 0 210.199 0.663 10 0 BCAERN O=S1(=O)CC[C@H](NO)c2ccccc21 ZINC000132175730 371761393 /nfs/dbraw/zinc/76/13/93/371761393.db2.gz JUGIIHYCEPGMJJ-QMMMGPOBSA-N 0 0 213.258 0.884 10 0 BCAERN C[C@@H]1C[NH2+]CC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000216515803 371761780 /nfs/dbraw/zinc/76/17/80/371761780.db2.gz BPOYDGIHOINXBT-RITPCOANSA-N 0 0 210.199 0.663 10 0 BCAERN Nc1noc2ncc(Br)nc12 ZINC000299889054 181816066 /nfs/dbraw/zinc/81/60/66/181816066.db2.gz CUKPNDDAXFRFAZ-UHFFFAOYSA-N 0 0 215.010 0.963 10 0 BCAERN Nc1nonc1C(=O)Nc1ccccc1CO ZINC000054421317 181818622 /nfs/dbraw/zinc/81/86/22/181818622.db2.gz GWRNBLQIGCELIM-UHFFFAOYSA-N 0 0 234.215 0.396 10 0 BCAERN Cc1cnc(C(=O)c2cnccn2)nc1 ZINC000132581109 371864529 /nfs/dbraw/zinc/86/45/29/371864529.db2.gz MXOACNFDABSOGR-UHFFFAOYSA-N 0 0 200.201 0.806 10 0 BCAERN Cc1ccc2c(n1)[S@@](=O)CCC(=O)N2 ZINC000162877150 371873548 /nfs/dbraw/zinc/87/35/48/371873548.db2.gz UMNXRYJNZIUAAD-CQSZACIVSA-N 0 0 210.258 0.840 10 0 BCAERN CCc1n[nH]c(CC)c1S(N)(=O)=O ZINC000132637183 371878743 /nfs/dbraw/zinc/87/87/43/371878743.db2.gz RTOOOINGYZQHFZ-UHFFFAOYSA-N 0 0 203.267 0.182 10 0 BCAERN CN1CC[C@H](NC(=O)C(C)(C)Br)C1 ZINC000162745581 371839003 /nfs/dbraw/zinc/83/90/03/371839003.db2.gz JOCUZITUMVGGAV-ZETCQYMHSA-N 0 0 249.152 0.980 10 0 BCAERN Nc1snnc1CN1C(=O)CCCC1=O ZINC000050829496 181820230 /nfs/dbraw/zinc/82/02/30/181820230.db2.gz JNBIPGXWORKEDY-UHFFFAOYSA-N 0 0 226.261 0.159 10 0 BCAERN CC(C)([NH3+])C(=O)NC[C@H]1CC[C@H](O)C1 ZINC000227781070 371937537 /nfs/dbraw/zinc/93/75/37/371937537.db2.gz ZGWKBUDXBWYHAW-YUMQZZPRSA-N 0 0 200.282 0.001 10 0 BCAERN O=c1[nH]ccnc1NCc1nccs1 ZINC000163146854 371939963 /nfs/dbraw/zinc/93/99/63/371939963.db2.gz NIMBLMBVWZVICS-UHFFFAOYSA-N 0 0 208.246 0.839 10 0 BCAERN CNc1cc(S[C@@H](C)CO)nc(N)n1 ZINC000162926098 371887791 /nfs/dbraw/zinc/88/77/91/371887791.db2.gz GRYMGTCKVXZJSP-YFKPBYRVSA-N 0 0 214.294 0.573 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccnc(F)c2)C1 ZINC000227639925 371911364 /nfs/dbraw/zinc/91/13/64/371911364.db2.gz KLLWTIJJUWAUSB-QMMMGPOBSA-N 0 0 230.264 0.820 10 0 BCAERN Cn1c(=O)[nH]nc1Sc1ccnc(F)c1 ZINC000227647204 371913931 /nfs/dbraw/zinc/91/39/31/371913931.db2.gz YXUFJZAZCPIDAY-UHFFFAOYSA-N 0 0 226.236 0.794 10 0 BCAERN CCS(=O)(=O)c1cccc(CO)c1 ZINC000163076173 371923723 /nfs/dbraw/zinc/92/37/23/371923723.db2.gz DPBGADMCUKIAME-UHFFFAOYSA-N 0 0 200.259 0.973 10 0 BCAERN Cn1c(CO)nnc1C(F)(F)C(F)F ZINC000227941002 371962082 /nfs/dbraw/zinc/96/20/82/371962082.db2.gz KCBVLRXHDFUJQS-UHFFFAOYSA-N 0 0 213.134 0.664 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CCOC1(C)C ZINC000306249607 372003227 /nfs/dbraw/zinc/00/32/27/372003227.db2.gz XZWWIYQWZKPZFQ-YUMQZZPRSA-N 0 0 201.266 0.959 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@H]1CCCOC1 ZINC000133288439 372016962 /nfs/dbraw/zinc/01/69/62/372016962.db2.gz AYFDOTRDQAJQES-NTSWFWBYSA-N 0 0 200.263 0.197 10 0 BCAERN C[C@H]1C[C@]2(CS1)NC(=S)NC2=O ZINC000133325498 372023938 /nfs/dbraw/zinc/02/39/38/372023938.db2.gz PGDQYASXFGHCNP-MHTLYPKNSA-N 0 0 202.304 0.666 10 0 BCAERN CCS(=O)(=O)Cc1ncc(C)cn1 ZINC000306499755 372026494 /nfs/dbraw/zinc/02/64/94/372026494.db2.gz KLOIXLAKMNXRCJ-UHFFFAOYSA-N 0 0 200.263 0.720 10 0 BCAERN CCc1ccc([C@H]2NC(=N)NC2=O)s1 ZINC000133362495 372031073 /nfs/dbraw/zinc/03/10/73/372031073.db2.gz MRRWREUGDWFGKL-SSDOTTSWSA-N 0 0 209.274 0.796 10 0 BCAERN N=C1NC(=O)[C@@H](c2ccccc2Cl)N1 ZINC000133388768 372035962 /nfs/dbraw/zinc/03/59/62/372035962.db2.gz MEMZVVKDWNONEY-SSDOTTSWSA-N 0 0 209.636 0.826 10 0 BCAERN CO[C@@H]1C[C@H](O)[C@H](COC(=O)C(C)(C)C)O1 ZINC000256226998 259548894 /nfs/dbraw/zinc/54/88/94/259548894.db2.gz LVXNBYHAAHVEJL-CIUDSAMLSA-N 0 0 232.276 0.698 10 0 BCAERN OCC1N=NC(=S)N1C[C@H]1CCSC1 ZINC000228587615 372052680 /nfs/dbraw/zinc/05/26/80/372052680.db2.gz VWBCHWQPSMGJRX-ZCFIWIBFSA-N 0 0 231.346 0.812 10 0 BCAERN O=S1(=O)CC[C@H](Nc2c[nH]cn2)C1 ZINC000306346911 372012534 /nfs/dbraw/zinc/01/25/34/372012534.db2.gz RQSNWTFFBOTJQU-LURJTMIESA-N 0 0 201.251 0.009 10 0 BCAERN O=C1NCCC[C@H]1C[C@H](O)C(F)(F)F ZINC000133780162 372110500 /nfs/dbraw/zinc/11/05/00/372110500.db2.gz DCFCRGFNFYFFBL-WDSKDSINSA-N 0 0 211.183 0.826 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 ZINC000218455796 372117329 /nfs/dbraw/zinc/11/73/29/372117329.db2.gz DKEZORVOLXEKAT-BDAKNGLRSA-N 0 0 201.266 0.552 10 0 BCAERN CONC(=O)c1[nH]ncc1Br ZINC000307442714 372122492 /nfs/dbraw/zinc/12/24/92/372122492.db2.gz NUZYOWNSUOIJRX-UHFFFAOYSA-N 0 0 220.026 0.463 10 0 BCAERN COC(=O)[C@@](C)(O)CNOCc1ccccc1 ZINC000228650257 372063062 /nfs/dbraw/zinc/06/30/62/372063062.db2.gz MSFIRDCQJRZFIF-LBPRGKRZSA-N 0 0 239.271 0.632 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CC12CCOCC2 ZINC000306743778 372064658 /nfs/dbraw/zinc/06/46/58/372064658.db2.gz HLKXRGFUUWGOLI-VIFPVBQESA-N 0 0 211.261 0.651 10 0 BCAERN C[C@H]1CN(c2ncccc2C=O)C[C@H]1O ZINC000306883815 372074548 /nfs/dbraw/zinc/07/45/48/372074548.db2.gz PICOPGPSPCFETF-WCBMZHEXSA-N 0 0 206.245 0.711 10 0 BCAERN CC(=O)NC1CN([C@H]2CCCCC2=O)C1 ZINC000306887893 372076604 /nfs/dbraw/zinc/07/66/04/372076604.db2.gz VEPRTTVNAMIENU-JTQLQIEISA-N 0 0 210.277 0.318 10 0 BCAERN CCNC1=N[C@@]2(CS[C@H](C)C2)C(=O)N1 ZINC000133600634 372080600 /nfs/dbraw/zinc/08/06/00/372080600.db2.gz NZFCTEYTXQOBAN-MUWHJKNJSA-N 0 0 213.306 0.346 10 0 BCAERN Cn1cccc1C(=O)CN1CC(C)(O)C1 ZINC000307140354 372087926 /nfs/dbraw/zinc/08/79/26/372087926.db2.gz IAEKTZDWRHWCPH-UHFFFAOYSA-N 0 0 208.261 0.274 10 0 BCAERN C[S@@](=N)(=O)N1CCN(C2CC2)CC1 ZINC000404593977 372095717 /nfs/dbraw/zinc/09/57/17/372095717.db2.gz VOJBRORVOCFKGZ-ZDUSSCGKSA-N 0 0 203.311 0.358 10 0 BCAERN O=Cc1ccc(C(=O)NCCO[N+](=O)[O-])cc1 ZINC000059077016 372135421 /nfs/dbraw/zinc/13/54/21/372135421.db2.gz MEAJXPIXWKHNPY-UHFFFAOYSA-N 0 0 238.199 0.437 10 0 BCAERN O=C(N1CCOCC1)N1CCCC(=O)C1 ZINC000133938088 372135772 /nfs/dbraw/zinc/13/57/72/372135772.db2.gz UBHHCQSVRQALHF-UHFFFAOYSA-N 0 0 212.249 0.104 10 0 BCAERN Cc1cnc(Cl)nc1NCc1nnn[n-]1 ZINC000229296838 372138296 /nfs/dbraw/zinc/13/82/96/372138296.db2.gz UXNSIYRWGOEINT-UHFFFAOYSA-N 0 0 225.643 0.564 10 0 BCAERN CC1(C(=O)N[C@H]2CC[S@](=O)C2)CC1 ZINC000307701177 372139856 /nfs/dbraw/zinc/13/98/56/372139856.db2.gz RFTHYKMSQLWMOI-CPFSXVBKSA-N 0 0 201.291 0.424 10 0 BCAERN CC(C)N(C)S(=O)(=O)N1CCCC(=O)C1 ZINC000133976176 372144177 /nfs/dbraw/zinc/14/41/77/372144177.db2.gz BEULIAUALWVPLX-UHFFFAOYSA-N 0 0 234.321 0.236 10 0 BCAERN C[C@]1(N2C(=S)N=NC2N)CCOC1 ZINC000229493739 372158164 /nfs/dbraw/zinc/15/81/64/372158164.db2.gz PUPQQBVBSFGGTQ-ZETCQYMHSA-N 0 0 200.267 0.285 10 0 BCAERN CCOC(=O)N1CCS(=O)(=O)C[C@H]1C ZINC000218853050 372159607 /nfs/dbraw/zinc/15/96/07/372159607.db2.gz YVCAWEBHUMLZDE-SSDOTTSWSA-N 0 0 221.278 0.262 10 0 BCAERN C[C@H]1C[N@@H+]([C@H](C(=O)[O-])C2CC2)CCC1=O ZINC000229538752 372161201 /nfs/dbraw/zinc/16/12/01/372161201.db2.gz BDSRUJVQCGKRDQ-XVKPBYJWSA-N 0 0 211.261 0.761 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@H](O)[C@@H](C)C1 ZINC000229548920 372163317 /nfs/dbraw/zinc/16/33/17/372163317.db2.gz OOMJAIVTGFPTFS-DTWKUNHWSA-N 0 0 221.322 0.427 10 0 BCAERN O=C1CCCN([C@H]2CCCCNC2=O)C1 ZINC000134144985 372169000 /nfs/dbraw/zinc/16/90/00/372169000.db2.gz FYLWYCFXDSMOLH-JTQLQIEISA-N 0 0 210.277 0.320 10 0 BCAERN C[C@H](C(=O)NC1CC1)N1CCCC(=O)C1 ZINC000134202261 372179025 /nfs/dbraw/zinc/17/90/25/372179025.db2.gz LGHDVALEPWVJER-MRVPVSSYSA-N 0 0 210.277 0.318 10 0 BCAERN OC1CN(c2cc(Cl)nc(Cl)n2)C1 ZINC000307610143 372131651 /nfs/dbraw/zinc/13/16/51/372131651.db2.gz IKSZVZBQNFJXLM-UHFFFAOYSA-N 0 0 220.059 0.964 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCCC2(C1)OCCO2 ZINC000134233384 372184022 /nfs/dbraw/zinc/18/40/22/372184022.db2.gz HONWBIJPLTXDIP-SECBINFHSA-N 0 0 229.276 0.689 10 0 BCAERN CC[C@@H]1CN(S(=O)(=O)C(F)F)CCC1=O ZINC000229747492 372189508 /nfs/dbraw/zinc/18/95/08/372189508.db2.gz ISHGNRFKKAKCPS-ZCFIWIBFSA-N 0 0 241.259 0.840 10 0 BCAERN Cc1ccnc(N)c1[C@H](NN)C(F)F ZINC000229804251 372195904 /nfs/dbraw/zinc/19/59/04/372195904.db2.gz PNHJLZXEJLMKGY-LURJTMIESA-N 0 0 202.208 0.742 10 0 BCAERN NN[C@H](c1cnccc1N)C(F)(F)Cl ZINC000229806937 372196779 /nfs/dbraw/zinc/19/67/79/372196779.db2.gz TVIDEUSWCGXPQP-ZCFIWIBFSA-N 0 0 222.626 1.000 10 0 BCAERN CCOCCO[C@H](C)C(=O)N[C@H]1C[C@@H]1C ZINC000171046844 372274275 /nfs/dbraw/zinc/27/42/75/372274275.db2.gz UXDKKRBHLZQZHG-AEJSXWLSSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)C(=O)c1cnn(C)c1 ZINC000171048369 372275605 /nfs/dbraw/zinc/27/56/05/372275605.db2.gz YHDRLCCKBGUSAC-SVRRBLITSA-N 0 0 207.233 0.127 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)NC[C@H]1CCC[C@H]1O ZINC000631539883 372414244 /nfs/dbraw/zinc/41/42/44/372414244.db2.gz HPJNYFCDZFDQHH-OUAUKWLOSA-N 0 0 242.319 0.178 10 0 BCAERN CC(C)[C@H]1NCC(=O)N1CC(F)(F)F ZINC000140250243 372535021 /nfs/dbraw/zinc/53/50/21/372535021.db2.gz RVZJFLUSINBWIA-ZETCQYMHSA-N 0 0 210.199 0.963 10 0 BCAERN Cn1cc([C@H]2CCCN2Cc2nncn2C)cn1 ZINC000171410868 372572007 /nfs/dbraw/zinc/57/20/07/372572007.db2.gz KRUIROXSRKFXNQ-LLVKDONJSA-N 0 0 246.318 0.886 10 0 BCAERN COC[C@@H](C)C(=O)NC1=NCCS1 ZINC000171425127 372581920 /nfs/dbraw/zinc/58/19/20/372581920.db2.gz ZNFCWIATUYNOMZ-ZCFIWIBFSA-N 0 0 202.279 0.488 10 0 BCAERN O=C([O-])[C@@]1(Cc2cncs2)CC[NH2+]C1 ZINC000140400767 372634506 /nfs/dbraw/zinc/63/45/06/372634506.db2.gz WHDRLGYZJAQRMT-SECBINFHSA-N 0 0 212.274 0.750 10 0 BCAERN O=C(COc1cccc(O)c1)N1CCOCC1 ZINC000036896974 182001358 /nfs/dbraw/zinc/00/13/58/182001358.db2.gz UUGBYMYNZUCFJI-UHFFFAOYSA-N 0 0 237.255 0.630 10 0 BCAERN O=C(C[C@@H]1CCCCC(=O)N1)N1CC[C@@H](O)C1 ZINC000328644312 182016673 /nfs/dbraw/zinc/01/66/73/182016673.db2.gz AONVJGPQHLAONC-VHSXEESVSA-N 0 0 240.303 0.869 10 0 BCAERN O=C(C[C@H]1CCC[NH2+]C1)N[C@H](C(=O)[O-])C1CC1 ZINC000054523905 182028871 /nfs/dbraw/zinc/02/88/71/182028871.db2.gz RZZKGMUBYCQUID-KCJUWKMLSA-N 0 0 240.303 0.356 10 0 BCAERN COC(=O)c1cccc(C)c1NCC(N)=O ZINC000039287956 372932558 /nfs/dbraw/zinc/93/25/58/372932558.db2.gz LWNMZEJWUFQIFV-UHFFFAOYSA-N 0 0 222.244 0.679 10 0 BCAERN O=C(Cc1ccccn1)N1CCC[C@H](CO)C1 ZINC000036202675 182046106 /nfs/dbraw/zinc/04/61/06/182046106.db2.gz UIYGDZLRSHJCGF-NSHDSACASA-N 0 0 234.299 0.855 10 0 BCAERN CSCC(=O)N1[C@H](C)COC[C@H]1C ZINC000172575896 373013673 /nfs/dbraw/zinc/01/36/73/373013673.db2.gz MAKNHZZATCQARL-HTQZYQBOSA-N 0 0 203.307 0.985 10 0 BCAERN O=C(Cn1cccn1)N1CCCC[C@H]1CO ZINC000035215652 182067456 /nfs/dbraw/zinc/06/74/56/182067456.db2.gz GBPWRQRZVHIUPD-JTQLQIEISA-N 0 0 223.276 0.257 10 0 BCAERN COC(=O)CS[C@@H]1CCS(=O)(=O)C1 ZINC000040166214 373115397 /nfs/dbraw/zinc/11/53/97/373115397.db2.gz XFXMZEFICBXWAB-ZCFIWIBFSA-N 0 0 224.303 0.080 10 0 BCAERN O=C(N1C[C@@H]2CC[C@H](O)[C@@H]2C1)N1CCOCC1 ZINC000124927965 182082402 /nfs/dbraw/zinc/08/24/02/182082402.db2.gz IXPYVYMOZKKNTF-AXFHLTTASA-N 0 0 240.303 0.141 10 0 BCAERN O=C(NC1(CO)CCCCC1)[C@@H]1CSCN1 ZINC000053127153 182090537 /nfs/dbraw/zinc/09/05/37/182090537.db2.gz SBROBMXNSYNUIE-VIFPVBQESA-N 0 0 244.360 0.460 10 0 BCAERN O=C(NC1(CO)CCCCC1)[C@H]1CSCN1 ZINC000053127155 182091286 /nfs/dbraw/zinc/09/12/86/182091286.db2.gz SBROBMXNSYNUIE-SECBINFHSA-N 0 0 244.360 0.460 10 0 BCAERN O=C(NC1CC1)N[C@@H]1CCc2ncnn2C1 ZINC000112739041 182097693 /nfs/dbraw/zinc/09/76/93/182097693.db2.gz PMWIFRDOIWRZLV-MRVPVSSYSA-N 0 0 221.264 0.055 10 0 BCAERN C[C@@](N)(C[N@@H+]1CCCC(C)(C)C1)C(=O)[O-] ZINC000069516557 373351653 /nfs/dbraw/zinc/35/16/53/373351653.db2.gz MOCPSPDABFXJSZ-LLVKDONJSA-N 0 0 214.309 0.910 10 0 BCAERN O=C(NC1Cc2ccccc2C1)[C@H]1COCCN1 ZINC000236401995 182120157 /nfs/dbraw/zinc/12/01/57/182120157.db2.gz ZDEFQZCJGAORLL-CYBMUJFWSA-N 0 0 246.310 0.258 10 0 BCAERN CN[C@]1(C(=O)OC)CCOC(C)(C)C1 ZINC000069543371 373446668 /nfs/dbraw/zinc/44/66/68/373446668.db2.gz ORUGXSRMXFJEEZ-SNVBAGLBSA-N 0 0 201.266 0.707 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@H+]1C[C@@H](C)N[C@@H](C)C1 ZINC000069629468 373550727 /nfs/dbraw/zinc/55/07/27/373550727.db2.gz SCGYWTDORMOGQT-YIZRAAEISA-N 0 0 200.282 0.532 10 0 BCAERN CS(=O)(=O)Cc1nc2cc[nH]cc-2n1 ZINC000069714723 373638103 /nfs/dbraw/zinc/63/81/03/373638103.db2.gz SGHPIMONMGWWDN-UHFFFAOYSA-N 0 0 211.246 0.503 10 0 BCAERN CC(C)(c1nnc(N)s1)S(C)(=O)=O ZINC000069714527 373645094 /nfs/dbraw/zinc/64/50/94/373645094.db2.gz UPOPNHTZARZXAU-UHFFFAOYSA-N 0 0 221.307 0.400 10 0 BCAERN Cc1c(N)n[nH]c1C(C)(C)S(C)(=O)=O ZINC000069714439 373645162 /nfs/dbraw/zinc/64/51/62/373645162.db2.gz FGUKWCPYSNWLGX-UHFFFAOYSA-N 0 0 217.294 0.580 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CC=CCN2)[C@H](C)O1 ZINC000633672815 373676551 /nfs/dbraw/zinc/67/65/51/373676551.db2.gz YZWIPIDSFYPRNP-UTLUCORTSA-N 0 0 210.277 0.703 10 0 BCAERN CCC[C@@H](CCO)NC(=O)[C@]1(OC)CCOC1 ZINC000633831011 373784965 /nfs/dbraw/zinc/78/49/65/373784965.db2.gz QKWULRVRESMBSE-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CC[C@H]1C ZINC000187770120 205815980 /nfs/dbraw/zinc/81/59/80/205815980.db2.gz GQDUPIMPMDXRSA-OPRDCNLKSA-N 0 0 240.303 0.006 10 0 BCAERN O=C(N[C@]12C[C@H]1CCCC2)[C@@H]1CNC(=O)C1 ZINC000634081517 373946949 /nfs/dbraw/zinc/94/69/49/373946949.db2.gz SUBSBSDCYXCNIP-YGOYTEALSA-N 0 0 222.288 0.571 10 0 BCAERN COC(=O)[C@]1(O)CCO[C@H](C(C)C)C1 ZINC000069898260 373973806 /nfs/dbraw/zinc/97/38/06/373973806.db2.gz XPQQQYMMVJJZJL-WPRPVWTQSA-N 0 0 202.250 0.726 10 0 BCAERN O=C(NC[C@@H](O)c1ccccc1)c1c[nH]c(=O)[nH]1 ZINC000035188030 182222189 /nfs/dbraw/zinc/22/21/89/182222189.db2.gz DSRKEOOSULTTMT-SNVBAGLBSA-N 0 0 247.254 0.166 10 0 BCAERN CCCCNC(=O)[C@@H](C)N[C@H](C)C(=O)OCC ZINC000049373677 168855114 /nfs/dbraw/zinc/85/51/14/168855114.db2.gz MADHURPYWHQFFU-NXEZZACHSA-N 0 0 244.335 0.832 10 0 BCAERN O=C([N-]C[C@H]1CCCC[NH2+]1)C(F)(F)F ZINC000039149514 182236591 /nfs/dbraw/zinc/23/65/91/182236591.db2.gz RIGXPROCAABUTK-ZCFIWIBFSA-N 0 0 210.199 0.807 10 0 BCAERN O=C(NC[C@H]1CCCO1)c1ccc[n+]([O-])c1 ZINC000022620628 182238946 /nfs/dbraw/zinc/23/89/46/182238946.db2.gz BZHXGHJBKSKMRE-SNVBAGLBSA-N 0 0 222.244 0.229 10 0 BCAERN CNC(=O)CNC1=NC[C@H](C2CC2)S1 ZINC000070887703 374224212 /nfs/dbraw/zinc/22/42/12/374224212.db2.gz LTGVLHRNVVMXSQ-SSDOTTSWSA-N 0 0 213.306 0.203 10 0 BCAERN COC(=O)[C@@H](C)n1c(N)n[nH]c1=S ZINC000070883068 374224675 /nfs/dbraw/zinc/22/46/75/374224675.db2.gz BCWOOZAYABJIKN-GSVOUGTGSA-N 0 0 202.239 0.257 10 0 BCAERN CC(=O)[C@H]1CCCN(S(=O)(=O)C2CC2)C1 ZINC000070909075 374228123 /nfs/dbraw/zinc/22/81/23/374228123.db2.gz MXVJKGMNFBZMKI-VIFPVBQESA-N 0 0 231.317 0.780 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCN(C)C(=O)C1 ZINC000246178363 374185935 /nfs/dbraw/zinc/18/59/35/374185935.db2.gz FMHYPAGDXUAHJV-VGMNWLOBSA-N 0 0 210.277 0.379 10 0 BCAERN CCc1c(N)c(C(N)=O)nn1Cc1ccccn1 ZINC000143908209 374258951 /nfs/dbraw/zinc/25/89/51/374258951.db2.gz UCYSPAFCTNOUFA-UHFFFAOYSA-N 0 0 245.286 0.570 10 0 BCAERN O=C(N[C@H]1CCNC(=O)N1)c1ccccc1 ZINC000143671990 374238731 /nfs/dbraw/zinc/23/87/31/374238731.db2.gz CWPZAQPLTBVAHZ-SECBINFHSA-N 0 0 219.244 0.445 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)C[C@H]1C ZINC000246741568 374292881 /nfs/dbraw/zinc/29/28/81/374292881.db2.gz MXQLWZTXOCVIIN-WHOHXGKFSA-N 0 0 240.347 0.556 10 0 BCAERN O=C(N[C@@H](CO)CCCO)c1ccccc1 ZINC000091351783 182287957 /nfs/dbraw/zinc/28/79/57/182287957.db2.gz PSGWJXIMZBGAFZ-LLVKDONJSA-N 0 0 223.272 0.550 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1ccon1 ZINC000225657937 182292402 /nfs/dbraw/zinc/29/24/02/182292402.db2.gz PFVUCYRJXNWFEE-RKDXNWHRSA-N 0 0 224.260 0.956 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cnsn1 ZINC000052001848 182293821 /nfs/dbraw/zinc/29/38/21/182293821.db2.gz UGBPOFKBMKIVJN-SVRRBLITSA-N 0 0 227.289 0.571 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1ccncc1 ZINC000177583203 182301759 /nfs/dbraw/zinc/30/17/59/182301759.db2.gz ZNTSSHSAZXYGSS-SNVBAGLBSA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1C[C@@H]2CCC[C@H]21 ZINC000337702164 182304226 /nfs/dbraw/zinc/30/42/26/182304226.db2.gz XKMBWQOYCGAFOB-IVZWLZJFSA-N 0 0 210.277 0.969 10 0 BCAERN CCOCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188873559 535449191 /nfs/dbraw/zinc/44/91/91/535449191.db2.gz KSXLFVADZXECKB-SECBINFHSA-N 0 0 228.292 0.150 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccc[nH]1 ZINC000082277583 182342958 /nfs/dbraw/zinc/34/29/58/182342958.db2.gz GJDHOWRBDVQIPR-QMMMGPOBSA-N 0 0 231.259 0.351 10 0 BCAERN O=C(Nc1cccc(CO)c1)c1ccc(=O)[nH]n1 ZINC000037974849 182368065 /nfs/dbraw/zinc/36/80/65/182368065.db2.gz BWTPRKFUNZDXNH-UHFFFAOYSA-N 0 0 245.238 0.927 10 0 BCAERN COC[C@H](C)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000178157513 134306800 /nfs/dbraw/zinc/30/68/00/134306800.db2.gz FAZMQTREBDJJLS-KXUCPTDWSA-N 0 0 215.293 0.953 10 0 BCAERN O=C(Nc1cn[nH]c1)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000035238053 182390834 /nfs/dbraw/zinc/39/08/34/182390834.db2.gz OWVCSRFJTKDOPX-SECBINFHSA-N 0 0 248.286 0.607 10 0 BCAERN O=C(Nc1ccon1)N[C@H]1CCc2ncnn2C1 ZINC000133374382 182388712 /nfs/dbraw/zinc/38/87/12/182388712.db2.gz VCDWGFUNFWBELD-ZETCQYMHSA-N 0 0 248.246 0.403 10 0 BCAERN O=C(Nc1cnccn1)[C@@H]1CSCN1 ZINC000036333985 182393267 /nfs/dbraw/zinc/39/32/67/182393267.db2.gz VSDXERYNLILIPW-LURJTMIESA-N 0 0 210.262 0.078 10 0 BCAERN O=C(Nc1cnns1)N1CC(O)(C2CC2)C1 ZINC000333070432 182396211 /nfs/dbraw/zinc/39/62/11/182396211.db2.gz UXENHYGLVXGWKM-UHFFFAOYSA-N 0 0 240.288 0.527 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCOCC(F)F)O1 ZINC000191470944 259574462 /nfs/dbraw/zinc/57/44/62/259574462.db2.gz FYIAJFLNWLBPGW-JGVFFNPUSA-N 0 0 237.246 0.952 10 0 BCAERN O=C([O-])[C@@H](c1cccc(O)c1)N1CC[NH2+]CC1 ZINC000037963514 182505559 /nfs/dbraw/zinc/50/55/59/182505559.db2.gz UPAAVHVTXNEOKT-LLVKDONJSA-N 0 0 236.271 0.423 10 0 BCAERN O=C([O-])[C@@H]1CCCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000040472115 182508786 /nfs/dbraw/zinc/50/87/86/182508786.db2.gz SLAIOWFNIOBWOP-IUCAKERBSA-N 0 0 226.276 0.204 10 0 BCAERN O=C(c1cc(Cl)c[nH]1)N1CCO[C@@H](CO)C1 ZINC000088093248 182648042 /nfs/dbraw/zinc/64/80/42/182648042.db2.gz NEEDXJBMMXAQMP-MRVPVSSYSA-N 0 0 244.678 0.501 10 0 BCAERN O=C(c1ccon1)N1CCCC[C@H]1CO ZINC000044586906 182694603 /nfs/dbraw/zinc/69/46/03/182694603.db2.gz PSSOQEBBNGLARB-QMMMGPOBSA-N 0 0 210.233 0.662 10 0 BCAERN O=C(c1ccsc1)N1CCO[C@@H](CO)C1 ZINC000088093278 182695631 /nfs/dbraw/zinc/69/56/31/182695631.db2.gz XINPFWUTVMBUNP-SECBINFHSA-N 0 0 227.285 0.581 10 0 BCAERN O=C(c1csnn1)N1CCC[C@H](CO)C1 ZINC000088329965 182706203 /nfs/dbraw/zinc/70/62/03/182706203.db2.gz JCYQEHICJZUTJN-ZETCQYMHSA-N 0 0 227.289 0.383 10 0 BCAERN O=C1CC(c2ccc3c(c2)OCCO3)CC(=O)N1 ZINC000062950892 182720232 /nfs/dbraw/zinc/72/02/32/182720232.db2.gz NSJVAKKBFWJNEJ-UHFFFAOYSA-N 0 0 247.250 0.978 10 0 BCAERN O=C(NCCc1ccccc1)C1=NNC(=O)CC1 ZINC000035127494 182722717 /nfs/dbraw/zinc/72/27/17/182722717.db2.gz VCIYBKGTJGKNBM-UHFFFAOYSA-N 0 0 245.282 0.611 10 0 BCAERN O=C(NCc1ccc(F)cc1)C1=NNC(=O)CC1 ZINC000006322053 182722817 /nfs/dbraw/zinc/72/28/17/182722817.db2.gz WCRPUQUKRNENMD-UHFFFAOYSA-N 0 0 249.245 0.708 10 0 BCAERN O=C1CN(CCc2ccccc2F)CC(=O)N1 ZINC000049827942 182760652 /nfs/dbraw/zinc/76/06/52/182760652.db2.gz RAAVZIRJCVIHEQ-UHFFFAOYSA-N 0 0 236.246 0.327 10 0 BCAERN O=C1CN(CCCc2ccccc2)CC(=O)N1 ZINC000049822457 182760823 /nfs/dbraw/zinc/76/08/23/182760823.db2.gz WXMHDZIXOKJHBU-UHFFFAOYSA-N 0 0 232.283 0.578 10 0 BCAERN O=C(NCC1(C2CC2)CC1)[C@H]1CNC(=O)C1 ZINC000159725872 182772843 /nfs/dbraw/zinc/77/28/43/182772843.db2.gz LOJXQHBCEREKKJ-MRVPVSSYSA-N 0 0 222.288 0.429 10 0 BCAERN O=C(NCC1CCCC1)[C@@H]1CNC(=O)C1 ZINC000110433261 182781605 /nfs/dbraw/zinc/78/16/05/182781605.db2.gz UQTJMUCJEBWAGK-VIFPVBQESA-N 0 0 210.277 0.429 10 0 BCAERN O=C1Cc2ccccc2C(=O)N1CCCCO ZINC000035650080 182788656 /nfs/dbraw/zinc/78/86/56/182788656.db2.gz JFJPSFOCRRVFKN-UHFFFAOYSA-N 0 0 233.267 0.984 10 0 BCAERN O=C1NC[C@@H](COc2cccc(O)c2)O1 ZINC000036896924 182809814 /nfs/dbraw/zinc/80/98/14/182809814.db2.gz MGBICKKKIHRRNX-VIFPVBQESA-N 0 0 209.201 0.879 10 0 BCAERN O=C(NC[C@@H]1CC=CCC1)[C@H]1CNC(=O)N1 ZINC000089598075 182813824 /nfs/dbraw/zinc/81/38/24/182813824.db2.gz NBEHHGAJLROCGT-RKDXNWHRSA-N 0 0 223.276 0.140 10 0 BCAERN O=C1OCC[C@H]1Oc1cccc(CO)c1 ZINC000020031620 182832598 /nfs/dbraw/zinc/83/25/98/182832598.db2.gz RHRIFAYLOFHLLG-SNVBAGLBSA-N 0 0 208.213 0.873 10 0 BCAERN O=Cc1cncc2c1CCS(=O)(=O)C2 ZINC000082373618 182875558 /nfs/dbraw/zinc/87/55/58/182875558.db2.gz COJKNHSNSNOESK-UHFFFAOYSA-N 0 0 211.242 0.365 10 0 BCAERN O=S(=O)(Cc1cccc(F)c1)C[C@H](O)CO ZINC000177671397 182891469 /nfs/dbraw/zinc/89/14/69/182891469.db2.gz VVDUNNMRPHOXQE-SNVBAGLBSA-N 0 0 248.275 0.094 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@H](O)C1)C1CC1 ZINC000075156920 182898860 /nfs/dbraw/zinc/89/88/60/182898860.db2.gz MKISSAGDXIZXHX-SFYZADRCSA-N 0 0 219.306 0.372 10 0 BCAERN O=S1(=O)CCN[C@@H](c2ccccc2)C1 ZINC000068593711 182910441 /nfs/dbraw/zinc/91/04/41/182910441.db2.gz HJFOLVLLDKHEIQ-SNVBAGLBSA-N 0 0 211.286 0.746 10 0 BCAERN O=S1(=O)C[C@H](O)[C@@H](Nc2ccccc2F)C1 ZINC000037491764 182916516 /nfs/dbraw/zinc/91/65/16/182916516.db2.gz QQZHQAHGZWVRCF-UWVGGRQHSA-N 0 0 245.275 0.396 10 0 BCAERN CCN(CCC(=O)[O-])C(=O)C[C@@H]1CCC[NH2+]C1 ZINC000054309080 169817905 /nfs/dbraw/zinc/81/79/05/169817905.db2.gz OUFNFETYEKOGNL-JTQLQIEISA-N 0 0 242.319 0.699 10 0 BCAERN O=c1ccn(CCc2cccs2)c(=O)[nH]1 ZINC000104300421 183003326 /nfs/dbraw/zinc/00/33/26/183003326.db2.gz VFJAHGTWDAYOHP-UHFFFAOYSA-N 0 0 222.269 0.841 10 0 BCAERN O=c1ccn(C[C@H]2CCCCO2)c(=O)[nH]1 ZINC000104299354 183003709 /nfs/dbraw/zinc/00/37/09/183003709.db2.gz YSEQOOQGTIRCCV-MRVPVSSYSA-N 0 0 210.233 0.106 10 0 BCAERN O=c1cncc(-c2cncc(Cl)n2)[nH]1 ZINC000072204449 183006882 /nfs/dbraw/zinc/00/68/82/183006882.db2.gz QLPQNTZWFNOTHE-UHFFFAOYSA-N 0 0 208.608 0.880 10 0 BCAERN O=c1nc(O)nc(-c2cccs2)s1 ZINC000003612457 183008123 /nfs/dbraw/zinc/00/81/23/183008123.db2.gz PKFXYXDJESXNIT-UHFFFAOYSA-N 0 0 212.255 0.920 10 0 BCAERN O=c1ncc(CO)c(NCc2ccco2)[nH]1 ZINC000084713318 183010967 /nfs/dbraw/zinc/01/09/67/183010967.db2.gz UOOVCMURVPTHAX-UHFFFAOYSA-N 0 0 221.216 0.467 10 0 BCAERN O=c1ncn2c(c1Br)NCC2 ZINC000098096386 183011832 /nfs/dbraw/zinc/01/18/32/183011832.db2.gz RTOGYPPDNOSDNN-UHFFFAOYSA-N 0 0 216.038 0.431 10 0 BCAERN OC1(CCN2CCn3c(nnc3C3CC3)C2)CC1 ZINC000333122292 183014876 /nfs/dbraw/zinc/01/48/76/183014876.db2.gz VERMXOIRHURYBN-UHFFFAOYSA-N 0 0 248.330 0.886 10 0 BCAERN O=C1NN=C(C(F)(F)F)[C@@]1(O)CCCO ZINC000043464845 183062714 /nfs/dbraw/zinc/06/27/14/183062714.db2.gz BKPZTSFONRGJAU-LURJTMIESA-N 0 0 226.154 0.378 10 0 BCAERN O=c1[nH]cnc2cc(OCCO)ccc12 ZINC000140340715 183087777 /nfs/dbraw/zinc/08/77/77/183087777.db2.gz GMTGLRRVTQVTLF-UHFFFAOYSA-N 0 0 206.201 0.707 10 0 BCAERN OCCSC(=S)N1CCOCC1 ZINC000001574428 183088781 /nfs/dbraw/zinc/08/87/81/183088781.db2.gz YVCGTSJEHOFNPF-UHFFFAOYSA-N 0 0 207.320 0.329 10 0 BCAERN OC[C@@H](O)Cn1ccnc1-c1ccccc1 ZINC000082736622 183112705 /nfs/dbraw/zinc/11/27/05/183112705.db2.gz VIRHKUGXRJDSMV-NSHDSACASA-N 0 0 218.256 0.903 10 0 BCAERN CCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013531560 169005698 /nfs/dbraw/zinc/00/56/98/169005698.db2.gz LDQIBZUJIBKMKG-IUCAKERBSA-N 0 0 228.292 0.580 10 0 BCAERN OC[C@@H](O)CNc1cc(F)c(F)c(F)c1 ZINC000061096204 183110396 /nfs/dbraw/zinc/11/03/96/183110396.db2.gz UQCWEEUWMWKATE-LURJTMIESA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@H](O)CSC[C@@H]1CCC[C@@H](O)C1 ZINC000308590577 183143761 /nfs/dbraw/zinc/14/37/61/183143761.db2.gz VBYPHLXPEGRSIZ-BBBLOLIVSA-N 0 0 220.334 0.624 10 0 BCAERN OC[C@@H]1O[C@H](O)[C@H]2OC3(CCCCC3)O[C@@H]12 ZINC000255963700 183132834 /nfs/dbraw/zinc/13/28/34/183132834.db2.gz AZDAIDRGKDVDCA-XKNYDFJKSA-N 0 0 230.260 0.140 10 0 BCAERN CCCCc1c([C@@H]([NH3+])C(=O)[O-])cnn1O ZINC000028713707 169018381 /nfs/dbraw/zinc/01/83/81/169018381.db2.gz KDPDAFLQIXWRLG-MRVPVSSYSA-N 0 0 213.237 0.547 10 0 BCAERN OC[C@H](O)CSCc1cn2ccccc2n1 ZINC000086660413 183143568 /nfs/dbraw/zinc/14/35/68/183143568.db2.gz RYUFOSBBIMLACC-JTQLQIEISA-N 0 0 238.312 0.921 10 0 BCAERN OC[C@@H]1CN(C/C(Cl)=C/Cl)CCO1 ZINC000087924253 183126719 /nfs/dbraw/zinc/12/67/19/183126719.db2.gz FOSMBQGKRGEXHB-PFPYCLJUSA-N 0 0 226.103 0.999 10 0 BCAERN CCCCn1c(=O)sn(CC)c1=O ZINC000013472763 169032230 /nfs/dbraw/zinc/03/22/30/169032230.db2.gz WTFFYZGCISALRI-UHFFFAOYSA-N 0 0 202.279 0.892 10 0 in-vitro BCAERN CCCCn1ccc2c(nnc3ncnn32)c1=O ZINC000072466597 169036717 /nfs/dbraw/zinc/03/67/17/169036717.db2.gz BWUVXXJTLXBBJL-UHFFFAOYSA-N 0 0 244.258 0.634 10 0 BCAERN OC[C@H]1CCN(c2nc3cccnc3[nH]2)C1 ZINC000095078657 183153145 /nfs/dbraw/zinc/15/31/45/183153145.db2.gz WKNQHGQOONCOIF-QMMMGPOBSA-N 0 0 218.260 0.777 10 0 BCAERN OCc1c(N2CCOCC2)nc2sccn12 ZINC000022157524 183160659 /nfs/dbraw/zinc/16/06/59/183160659.db2.gz ZZRHODSJCVIFGD-UHFFFAOYSA-N 0 0 239.300 0.725 10 0 BCAERN CCCN(C(=O)c1nonc1N)C(C)C ZINC000054420012 169049278 /nfs/dbraw/zinc/04/92/78/169049278.db2.gz SPJYDXKRBOGEBY-UHFFFAOYSA-N 0 0 212.253 0.912 10 0 BCAERN O[C@@H]1CCN(c2nc3cccnc3[nH]2)C1 ZINC000095077707 183200028 /nfs/dbraw/zinc/20/00/28/183200028.db2.gz HZSYUOMAVMHTFA-SSDOTTSWSA-N 0 0 204.233 0.529 10 0 BCAERN O[C@@H]1CCN(Cc2nc(-c3ccncc3)no2)C1 ZINC000070458589 183200752 /nfs/dbraw/zinc/20/07/52/183200752.db2.gz SBQPTTAIQVURDM-SNVBAGLBSA-N 0 0 246.270 0.698 10 0 BCAERN O[C@@H]1CCCC[C@@H]1Nc1cncc2nncn21 ZINC000330057908 183189200 /nfs/dbraw/zinc/18/92/00/183189200.db2.gz YFGOIMCZKSCKPV-DTWKUNHWSA-N 0 0 233.275 0.840 10 0 BCAERN O[C@@H]1CO[C@H](O)C[C@@H]1OCc1ccccc1 ZINC000083302377 183211680 /nfs/dbraw/zinc/21/16/80/183211680.db2.gz GQYVRUFEIIOJBQ-WOPDTQHZSA-N 0 0 224.256 0.671 10 0 BCAERN CCCN(CC(=O)N(C)C)c1ccc(N)nc1 ZINC000042421031 169093665 /nfs/dbraw/zinc/09/36/65/169093665.db2.gz GBVAHLAJVKCFMD-UHFFFAOYSA-N 0 0 236.319 0.968 10 0 BCAERN CCCN(CC(=O)OC)[C@@H](C)C(=O)NCC ZINC000050065833 169101279 /nfs/dbraw/zinc/10/12/79/169101279.db2.gz IZGJERHPJRHTOF-VIFPVBQESA-N 0 0 230.308 0.396 10 0 BCAERN Oc1ccc(CCN2CNC(=S)NC2)cc1 ZINC000026504772 183268590 /nfs/dbraw/zinc/26/85/90/183268590.db2.gz ORPGKVLKMHAEBP-UHFFFAOYSA-N 0 0 237.328 0.629 10 0 BCAERN CCCN(CC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000110349296 169136213 /nfs/dbraw/zinc/13/62/13/169136213.db2.gz INQBEIWNEKFQKG-SNVBAGLBSA-N 0 0 224.304 0.771 10 0 BCAERN CCS(=O)(=O)N[C@@H](C(N)=S)C(C)C ZINC000057516703 170619580 /nfs/dbraw/zinc/61/95/80/170619580.db2.gz NVCNSUBETUSABC-ZCFIWIBFSA-N 0 0 224.351 0.236 10 0 BCAERN S=c1[nH]ncn1CCN1CCOCC1 ZINC000020583506 183314917 /nfs/dbraw/zinc/31/49/17/183314917.db2.gz GSDQCHJBARSIGB-UHFFFAOYSA-N 0 0 214.294 0.273 10 0 BCAERN CCCN1C(=O)c2cc(N)ccc2S1(=O)=O ZINC000052125883 169185619 /nfs/dbraw/zinc/18/56/19/169185619.db2.gz IEMWNMBSXLUHSZ-UHFFFAOYSA-N 0 0 240.284 0.823 10 0 BCAERN c1c[nH]c(CN2CCC[C@@H](Cn3cncn3)C2)n1 ZINC000111229145 183324613 /nfs/dbraw/zinc/32/46/13/183324613.db2.gz HKIOTQGPAKPVJM-LLVKDONJSA-N 0 0 246.318 0.913 10 0 BCAERN CCCNC(=O)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124369714 169224912 /nfs/dbraw/zinc/22/49/12/169224912.db2.gz GVCZQHVYSXAWRD-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCNC(=O)CN(C)c1ncccn1 ZINC000046230493 169218938 /nfs/dbraw/zinc/21/89/38/169218938.db2.gz FAZKFVGCZLPTSZ-UHFFFAOYSA-N 0 0 208.265 0.439 10 0 BCAERN CCCNC(=O)c1nc2c(o1)CN(C(C)=O)C2 ZINC000096091507 169253475 /nfs/dbraw/zinc/25/34/75/169253475.db2.gz XOXRUMZPKDWNMG-UHFFFAOYSA-N 0 0 237.259 0.677 10 0 BCAERN CCCNC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000307081162 169234739 /nfs/dbraw/zinc/23/47/39/169234739.db2.gz STDWGQCPDPXSIV-IUCAKERBSA-N 0 0 200.282 0.951 10 0 BCAERN CCCNC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000343276303 169235055 /nfs/dbraw/zinc/23/50/55/169235055.db2.gz NTHGISQRBZVHBP-BDAKNGLRSA-N 0 0 216.281 0.188 10 0 BCAERN CCCNC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000045861443 169237429 /nfs/dbraw/zinc/23/74/29/169237429.db2.gz CWIVNOMZUBZHBG-QMMMGPOBSA-N 0 0 234.321 0.130 10 0 BCAERN CCCNC(=O)N[C@@H](C(=O)OC)C(C)C ZINC000006891017 169237910 /nfs/dbraw/zinc/23/79/10/169237910.db2.gz MGXATALQBOHOJA-MRVPVSSYSA-N 0 0 216.281 0.893 10 0 BCAERN CCCNC(=O)N[C@@H]1CCCn2ncnc21 ZINC000176696626 169238737 /nfs/dbraw/zinc/23/87/37/169238737.db2.gz JGIRQHPGGCFYES-MRVPVSSYSA-N 0 0 223.280 0.822 10 0 BCAERN CCCNC(=O)[C@H](C)N[C@@H](C(=O)OC)C(C)C ZINC000035084765 169245714 /nfs/dbraw/zinc/24/57/14/169245714.db2.gz UWZDMMPJPYJVAN-VHSXEESVSA-N 0 0 244.335 0.688 10 0 BCAERN CCCNC(=O)c1c(N)c(C)nn1CC ZINC000075619786 169249617 /nfs/dbraw/zinc/24/96/17/169249617.db2.gz KDSAEEXHQINGLI-UHFFFAOYSA-N 0 0 210.281 0.933 10 0 BCAERN CCCNC(=O)c1cccc(S(N)(=O)=O)c1 ZINC000036922812 169252442 /nfs/dbraw/zinc/25/24/42/169252442.db2.gz CRCXKILHRXXXEA-UHFFFAOYSA-N 0 0 242.300 0.474 10 0 BCAERN c1ccc(-c2noc([C@H]3COCCN3)n2)nc1 ZINC000083075114 183385391 /nfs/dbraw/zinc/38/53/91/183385391.db2.gz QIXNOIVVRUHNPR-SECBINFHSA-N 0 0 232.243 0.793 10 0 BCAERN CCC[NH2+][C@H](CN1CCCO[C@H](C)C1)C(=O)[O-] ZINC000061933273 169288899 /nfs/dbraw/zinc/28/88/99/169288899.db2.gz KURNQUJRQSYYSR-GHMZBOCLSA-N 0 0 244.335 0.550 10 0 BCAERN CCC[NH2+][C@H](CCN1CCCOCC1)C(=O)[O-] ZINC000062533384 169289372 /nfs/dbraw/zinc/28/93/72/169289372.db2.gz ZSASTBLIQKFJAR-LLVKDONJSA-N 0 0 244.335 0.552 10 0 BCAERN CCCOC(=O)c1cccc(S(N)(=O)=O)c1 ZINC000013802932 169301329 /nfs/dbraw/zinc/30/13/29/169301329.db2.gz HFLORFSZGUVCII-UHFFFAOYSA-N 0 0 243.284 0.901 10 0 BCAERN CCCOCC(=O)N1CCn2cnnc2C1 ZINC000223019717 169304006 /nfs/dbraw/zinc/30/40/06/169304006.db2.gz MYCBREAIJGUJAJ-UHFFFAOYSA-N 0 0 224.264 0.047 10 0 BCAERN CCCOCCC(=O)N1CCNC(=O)[C@H]1CC ZINC000104134478 169308789 /nfs/dbraw/zinc/30/87/89/169308789.db2.gz IMCAGOJAVLGZRG-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN CCCS(=O)(=O)N(C)c1ccncc1N ZINC000042140877 169330691 /nfs/dbraw/zinc/33/06/91/169330691.db2.gz VMPJYYMZWPKVNB-UHFFFAOYSA-N 0 0 229.305 0.840 10 0 BCAERN CCCS(=O)(=O)N[C@@H](C(N)=S)C(C)C ZINC000057529481 169332550 /nfs/dbraw/zinc/33/25/50/169332550.db2.gz LLMWTRGVMSFRFM-SSDOTTSWSA-N 0 0 238.378 0.627 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@H](C)NCC(=O)OCC ZINC000037564068 169368790 /nfs/dbraw/zinc/36/87/90/169368790.db2.gz GTKJCZJLZHPUPR-ZJUUUORDSA-N 0 0 244.335 0.832 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040472030 169387600 /nfs/dbraw/zinc/38/76/00/169387600.db2.gz CVSSLVZTBLGFFQ-RKDXNWHRSA-N 0 0 228.292 0.437 10 0 BCAERN CCC[C@@H](CC)NC(=O)C1=NNC(=O)CC1 ZINC000050164772 169376567 /nfs/dbraw/zinc/37/65/67/169376567.db2.gz XEANRZMWYMTAPZ-MRVPVSSYSA-N 0 0 225.292 0.947 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471523 169388559 /nfs/dbraw/zinc/38/85/59/169388559.db2.gz DGBLSJMZOZQQCS-SECBINFHSA-N 0 0 228.292 0.437 10 0 BCAERN CCC[C@@H](NC(=O)N[C@H]1CC[N@H+](C)C1)C(=O)[O-] ZINC000042549877 169396789 /nfs/dbraw/zinc/39/67/89/169396789.db2.gz CPJAISWBRXPEKM-DTWKUNHWSA-N 0 0 243.307 0.243 10 0 BCAERN O=C1N[C@H](C2CCCCC2)N2CCOC[C@H]12 ZINC000180270206 134328613 /nfs/dbraw/zinc/32/86/13/134328613.db2.gz BKQLTSGQSHSVRF-MNOVXSKESA-N 0 0 224.304 0.723 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@]2(C1)OC[C@@H]2O ZINC000261508452 166655074 /nfs/dbraw/zinc/65/50/74/166655074.db2.gz SPOCLUHBMKDJDW-GZMMTYOYSA-N 0 0 229.276 0.757 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CC(=O)N2 ZINC000097759001 166656762 /nfs/dbraw/zinc/65/67/62/166656762.db2.gz FBLFHEQOJHWNMY-YUMQZZPRSA-N 0 0 226.276 0.884 10 0 BCAERN CCCc1cc2n[nH]c(=O)n2c(CC)n1 ZINC000045955816 169568343 /nfs/dbraw/zinc/56/83/43/169568343.db2.gz LWWULAHLXZHROG-UHFFFAOYSA-N 0 0 206.249 0.933 10 0 BCAERN CCN(C(=O)Cn1cccc(N)c1=O)C1CC1 ZINC000050445721 169640093 /nfs/dbraw/zinc/64/00/93/169640093.db2.gz TYUXIGNQAUPVLD-UHFFFAOYSA-N 0 0 235.287 0.441 10 0 BCAERN CCN(C(=O)Cn1cc(N)cn1)C1CC1 ZINC000035321197 169639322 /nfs/dbraw/zinc/63/93/22/169639322.db2.gz AZGKTAFRCIYAOH-UHFFFAOYSA-N 0 0 208.265 0.476 10 0 BCAERN CC(C)[C@@H]1C[C@@H]1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000185198639 134373010 /nfs/dbraw/zinc/37/30/10/134373010.db2.gz FJBZFIXYCQYIDM-WOPDTQHZSA-N 0 0 240.347 0.725 10 0 BCAERN CCCC(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111076738 383826874 /nfs/dbraw/zinc/82/68/74/383826874.db2.gz GVBHJAMXSOBGLR-LLVKDONJSA-N 0 0 237.303 0.911 10 0 BCAERN CCC(=O)N1CC[C@H](CO)[C@H]([NH+](C)C)C1 ZINC000257180111 383846483 /nfs/dbraw/zinc/84/64/83/383846483.db2.gz KCOHYEPUDRRRSS-NXEZZACHSA-N 0 0 214.309 0.167 10 0 BCAERN O=C1c2ccccc2-c2nc3n[nH]nc3nc21 ZINC000000247970 383849093 /nfs/dbraw/zinc/84/90/93/383849093.db2.gz IQKSWMGTFGAYQU-UHFFFAOYSA-N 0 0 223.195 0.959 10 0 BCAERN C[C@@H](N(C)C(=O)[C@H]1C[NH2+]CCOC1)C1(C)CC1 ZINC000643733906 383869643 /nfs/dbraw/zinc/86/96/43/383869643.db2.gz QASWODKEGGETTC-MNOVXSKESA-N 0 0 240.347 0.869 10 0 BCAERN O=[S@@]1CCN[C@H](c2ccc(F)cn2)C1 ZINC000156481892 383873053 /nfs/dbraw/zinc/87/30/53/383873053.db2.gz IRCFRQNTIGGSPG-XPTSAGLGSA-N 0 0 214.265 0.614 10 0 BCAERN CCC[C@H](C(=O)NC[C@@H]1CCC[N@@H+]1C)[NH+](C)C ZINC000119880196 383916813 /nfs/dbraw/zinc/91/68/13/383916813.db2.gz CYSDNCFJBYZACZ-NWDGAFQWSA-N 0 0 241.379 0.927 10 0 BCAERN CCO[C@]1(C(=O)NCc2cc[nH]n2)CCOC1 ZINC000401733821 383882497 /nfs/dbraw/zinc/88/24/97/383882497.db2.gz QGYFVEXCGKUIIF-LLVKDONJSA-N 0 0 239.275 0.222 10 0 BCAERN CCOC(=O)c1cnc2n1CCN[C@H]2C ZINC000396153574 383898241 /nfs/dbraw/zinc/89/82/41/383898241.db2.gz CZYZDNUFFGQMAC-ZETCQYMHSA-N 0 0 209.249 0.724 10 0 BCAERN O=C(Nc1ccccc1O)C1=NCCCN1 ZINC000256030615 383899366 /nfs/dbraw/zinc/89/93/66/383899366.db2.gz QACDUFXJMGMURK-UHFFFAOYSA-N 0 0 219.244 0.723 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H]2CCCC[C@H]2O)CCOC1 ZINC000402384395 533021135 /nfs/dbraw/zinc/02/11/35/533021135.db2.gz OZKDYRUHSSQQRO-FOGDFJRCSA-N 0 0 243.303 0.212 10 0 BCAERN O=C(Nc1ccc(CCO)cc1)[C@@H]1CNC(=O)C1 ZINC000112205148 383903901 /nfs/dbraw/zinc/90/39/01/383903901.db2.gz BZCXVTGGGDKWHL-JTQLQIEISA-N 0 0 248.282 0.296 10 0 BCAERN Nc1nc2ccc(C(=O)N3CCOCC3)cc2o1 ZINC000068593792 384002625 /nfs/dbraw/zinc/00/26/25/384002625.db2.gz YYGZVPWBWUDERZ-UHFFFAOYSA-N 0 0 247.254 0.882 10 0 BCAERN Cc1nnc2c(c1C)-c1no[n+]([O-])c1CC2 ZINC000003171806 383998700 /nfs/dbraw/zinc/99/87/00/383998700.db2.gz JZBZVSIKIJJIPE-UHFFFAOYSA-N 0 0 218.216 0.480 10 0 BCAERN CC[C@@H](C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112647154 383937938 /nfs/dbraw/zinc/93/79/38/383937938.db2.gz PPMNZMPDNKLIRR-RKDXNWHRSA-N 0 0 222.292 0.755 10 0 BCAERN COC(=O)c1ccc2ncc(C=O)n2c1 ZINC000089201947 383944323 /nfs/dbraw/zinc/94/43/23/383944323.db2.gz XOISSYVAJVWIDN-UHFFFAOYSA-N 0 0 204.185 0.933 10 0 BCAERN CS(=O)(=O)Oc1ccc2c(c1)CCN2 ZINC000089209720 383946555 /nfs/dbraw/zinc/94/65/55/383946555.db2.gz ZGTVOVRVYCAOLZ-UHFFFAOYSA-N 0 0 213.258 0.993 10 0 BCAERN O=S1(=O)CCC[C@H]1c1cc[n+]([O-])cc1 ZINC000068590532 384001343 /nfs/dbraw/zinc/00/13/43/384001343.db2.gz OBJIDTIAYIMLHW-VIFPVBQESA-N 0 0 213.258 0.570 10 0 BCAERN COc1cc(C(N)=O)cc(C#N)c1[N+](=O)[O-] ZINC000575649516 383970809 /nfs/dbraw/zinc/97/08/09/383970809.db2.gz SBINFKGWCLKDGS-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN O=C(c1cn[nH]n1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000113892803 384010979 /nfs/dbraw/zinc/01/09/79/384010979.db2.gz VTZCVAUNUXFHCY-JTQLQIEISA-N 0 0 246.274 0.895 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cc(CCCO)nn1 ZINC000304240861 384099236 /nfs/dbraw/zinc/09/92/36/384099236.db2.gz NTEFDRLQCLZHMP-SNVBAGLBSA-N 0 0 227.308 0.610 10 0 BCAERN COC(=O)CSc1nc(C)nc(N)n1 ZINC000072416056 384108093 /nfs/dbraw/zinc/10/80/93/384108093.db2.gz MTECIAKQSKXLGN-UHFFFAOYSA-N 0 0 214.250 0.027 10 0 BCAERN CC(=O)N1CC=C[C@@H]1C(=O)OCC(C)C ZINC000039135901 384109046 /nfs/dbraw/zinc/10/90/46/384109046.db2.gz KIOVUPUDVCWBHR-SNVBAGLBSA-N 0 0 211.261 0.973 10 0 BCAERN COCc1nc2nc(C)c(C(C)=O)cn2n1 ZINC000072416307 384114818 /nfs/dbraw/zinc/11/48/18/384114818.db2.gz PTBJPJSGMZANGA-UHFFFAOYSA-N 0 0 220.232 0.782 10 0 BCAERN NNc1nc(-c2ccccn2)cc(=O)[nH]1 ZINC000072417252 384134168 /nfs/dbraw/zinc/13/41/68/384134168.db2.gz GSUNBHMXVORMRQ-UHFFFAOYSA-N 0 0 203.205 0.118 10 0 BCAERN COC(=O)Cn1ncc2c1CCCC2=O ZINC000072416760 384120043 /nfs/dbraw/zinc/12/00/43/384120043.db2.gz FEAGBPBXZTUZBV-UHFFFAOYSA-N 0 0 208.217 0.575 10 0 BCAERN Cc1cn2ccnc2c(S(C)(=O)=O)n1 ZINC000091368642 384123946 /nfs/dbraw/zinc/12/39/46/384123946.db2.gz OLIYSZKHXNYTOB-UHFFFAOYSA-N 0 0 211.246 0.441 10 0 BCAERN CS(=O)(=O)N1CCc2c1cccc2N ZINC000070614455 384124611 /nfs/dbraw/zinc/12/46/11/384124611.db2.gz FEJPZDQGLGZHGL-UHFFFAOYSA-N 0 0 212.274 0.591 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CCC2CC2)C1 ZINC000345505309 384153556 /nfs/dbraw/zinc/15/35/56/384153556.db2.gz LGKODNBNTXTSJV-QWRGUYRKSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CCC2CC2)C1 ZINC000345505307 384153833 /nfs/dbraw/zinc/15/38/33/384153833.db2.gz LGKODNBNTXTSJV-MNOVXSKESA-N 0 0 227.304 0.785 10 0 BCAERN CS(=O)(=O)n1ccc(C(F)(F)F)n1 ZINC000002555831 384169416 /nfs/dbraw/zinc/16/94/16/384169416.db2.gz YAECRYDWMCMVLM-UHFFFAOYSA-N 0 0 214.168 0.710 10 0 BCAERN C[C@H]1C[C@H]1Nc1cncc(OCCO)n1 ZINC000132342787 384185809 /nfs/dbraw/zinc/18/58/09/384185809.db2.gz JGQZPRPEEPCKQZ-JGVFFNPUSA-N 0 0 209.249 0.668 10 0 BCAERN CC(C)(C)OC(=O)[C@@]1(C(=O)[O-])CCC[C@H]1[NH3+] ZINC000071791224 384179978 /nfs/dbraw/zinc/17/99/78/384179978.db2.gz NZBULEMJQQIFQG-HQJQHLMTSA-N 0 0 229.276 0.910 10 0 BCAERN Cc1cnn(CCNC(=O)COCC2CC2)c1 ZINC000117817637 384180973 /nfs/dbraw/zinc/18/09/73/384180973.db2.gz DYHHKEBBVWSNCM-UHFFFAOYSA-N 0 0 237.303 0.734 10 0 BCAERN Cc1cnn(CCNC(=O)CCn2cccn2)c1 ZINC000117810716 384181222 /nfs/dbraw/zinc/18/12/22/384181222.db2.gz JHIJDBIYMWAGLP-UHFFFAOYSA-N 0 0 247.302 0.595 10 0 BCAERN CCc1cc(C(=O)NCCn2cc(C)cn2)[nH]n1 ZINC000117816373 384181723 /nfs/dbraw/zinc/18/17/23/384181723.db2.gz VMASYGUAZWDETB-UHFFFAOYSA-N 0 0 247.302 0.907 10 0 BCAERN Cc1cnn(CCNC(=O)C2=COCCO2)c1 ZINC000117809718 384182210 /nfs/dbraw/zinc/18/22/10/384182210.db2.gz JSAIUYRCKKINOU-UHFFFAOYSA-N 0 0 237.259 0.196 10 0 BCAERN C[C@@H](CO)Nc1ncnc(N)c1Br ZINC000235138075 384206684 /nfs/dbraw/zinc/20/66/84/384206684.db2.gz DRBXFUGVGLWYPT-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1cncc2nncn21 ZINC000309837080 384186818 /nfs/dbraw/zinc/18/68/18/384186818.db2.gz BLJMDDSYTQNQBP-YUMQZZPRSA-N 0 0 219.248 0.714 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)no1 ZINC000282298371 384218747 /nfs/dbraw/zinc/21/87/47/384218747.db2.gz YWSQWJULISHCQZ-JGVFFNPUSA-N 0 0 237.259 0.380 10 0 BCAERN C[C@H](C(N)=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000173649799 384242708 /nfs/dbraw/zinc/24/27/08/384242708.db2.gz BUXNYTKBWHPBSO-PSASIEDQSA-N 0 0 222.292 0.431 10 0 BCAERN Cc1nnc([C@@H]2CN(CC(C)(C)O)CCO2)[nH]1 ZINC000173672249 384250796 /nfs/dbraw/zinc/25/07/96/384250796.db2.gz YYUJQSXSZWTJJQ-VIFPVBQESA-N 0 0 240.307 0.257 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cc(C)ccn2)C1 ZINC000284608002 384277351 /nfs/dbraw/zinc/27/73/51/384277351.db2.gz RPQNYSOHIOGCIV-WDEREUQCSA-N 0 0 222.288 0.976 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000158654068 384254119 /nfs/dbraw/zinc/25/41/19/384254119.db2.gz JXFWPDNTQJEOIJ-PSASIEDQSA-N 0 0 236.271 0.293 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2C[C@H]2C)CCOC1 ZINC000352536315 384305591 /nfs/dbraw/zinc/30/55/91/384305591.db2.gz COTABOGWJQQGJI-FXPVBKGRSA-N 0 0 213.277 0.564 10 0 BCAERN O=C(N[C@@H]1COc2ccccc21)[C@H]1CCC(=O)N1 ZINC000074911517 384310433 /nfs/dbraw/zinc/31/04/33/384310433.db2.gz HYMFNIXQTSKNKD-NXEZZACHSA-N 0 0 246.266 0.515 10 0 BCAERN Cc1cc(NS(=O)(=O)N(C)C)ccn1 ZINC000074932111 384310748 /nfs/dbraw/zinc/31/07/48/384310748.db2.gz COAUGHPRVUNGCX-UHFFFAOYSA-N 0 0 215.278 0.030 10 0 BCAERN Cc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)cc1 ZINC000093885534 384279241 /nfs/dbraw/zinc/27/92/41/384279241.db2.gz SHEMAJLJPFIWAI-VXGBXAGGSA-N 0 0 232.283 0.824 10 0 BCAERN [NH3+][C@@H](COS(=O)(=O)[O-])c1ccccc1 ZINC000097758244 384281284 /nfs/dbraw/zinc/28/12/84/384281284.db2.gz UJGATAFGNKAZLD-QMMMGPOBSA-N 0 0 217.246 0.506 10 0 BCAERN CC(=O)Nc1ncc2c(n1)CCC(=O)C2 ZINC000038951521 384288640 /nfs/dbraw/zinc/28/86/40/384288640.db2.gz YZDMTNTZANFTGL-UHFFFAOYSA-N 0 0 205.217 0.493 10 0 BCAERN CO[C@@]1(C(=O)NCC(C)(C)C)CCOC1 ZINC000352524748 384303788 /nfs/dbraw/zinc/30/37/88/384303788.db2.gz SCIFROMOPUJYIC-NSHDSACASA-N 0 0 215.293 0.954 10 0 BCAERN COC(=O)[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300239751 384338979 /nfs/dbraw/zinc/33/89/79/384338979.db2.gz DPOAHBYLBJQJQW-HLTSFMKQSA-N 0 0 229.276 0.073 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2CCO[C@H]2C)nn1 ZINC000134267560 384341957 /nfs/dbraw/zinc/34/19/57/384341957.db2.gz PZZWJABBJARTBF-JGVFFNPUSA-N 0 0 237.259 0.853 10 0 BCAERN COC(=O)c1ccc(N[C@H]2CCO[C@H]2C)nn1 ZINC000134267604 384342325 /nfs/dbraw/zinc/34/23/25/384342325.db2.gz PZZWJABBJARTBF-YUMQZZPRSA-N 0 0 237.259 0.853 10 0 BCAERN CN(C)S(=O)(=O)Cc1ccncc1 ZINC000095074341 384349866 /nfs/dbraw/zinc/34/98/66/384349866.db2.gz IIKOZTKVFVSQCH-UHFFFAOYSA-N 0 0 200.263 0.473 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CCN1Cc1cncs1 ZINC000095073793 384351048 /nfs/dbraw/zinc/35/10/48/384351048.db2.gz CBCNEZSLLNQFAM-QMMMGPOBSA-N 0 0 227.289 0.002 10 0 BCAERN O=C([O-])[C@@H]1CN(c2nccs2)CC[NH2+]1 ZINC000095078148 384355326 /nfs/dbraw/zinc/35/53/26/384355326.db2.gz JGZQBNKJDREQQC-LURJTMIESA-N 0 0 213.262 0.006 10 0 BCAERN O=C([O-])[C@H]1CCC[N@H+](Cc2cnccn2)C1 ZINC000095078008 384355696 /nfs/dbraw/zinc/35/56/96/384355696.db2.gz LDSPEDYDZNIPRE-VIFPVBQESA-N 0 0 221.260 0.773 10 0 BCAERN COC(=O)CN1C(=O)COc2cc(F)ccc21 ZINC000095079576 384356784 /nfs/dbraw/zinc/35/67/84/384356784.db2.gz FGVYGENDRNGMGO-UHFFFAOYSA-N 0 0 239.202 0.724 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(CNC(N)=O)cc1 ZINC000075525733 384329241 /nfs/dbraw/zinc/32/92/41/384329241.db2.gz QPTACXKWQUUXAJ-KCJUWKMLSA-N 0 0 247.298 0.993 10 0 BCAERN C[N@H+]([C@@H]1CCC[C@@H]1O)C(C)(C)C(=O)[O-] ZINC000061171936 384330092 /nfs/dbraw/zinc/33/00/92/384330092.db2.gz ALIZGPPOLFHTML-SFYZADRCSA-N 0 0 201.266 0.695 10 0 BCAERN COC(=O)c1nc(Cl)c(OC)nc1N ZINC000095760999 384392869 /nfs/dbraw/zinc/39/28/69/384392869.db2.gz YQPDPGXTAPJSAW-UHFFFAOYSA-N 0 0 217.612 0.507 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)c1cnc[nH]1 ZINC000084377494 384394409 /nfs/dbraw/zinc/39/44/09/384394409.db2.gz CQLLXBVVEUWUSM-IONNQARKSA-N 0 0 209.249 0.301 10 0 BCAERN CC(C)(C)CS(=O)(=O)NCC1CC(O)C1 ZINC000084448303 384398129 /nfs/dbraw/zinc/39/81/29/384398129.db2.gz UISMNGWZKJVSRF-UHFFFAOYSA-N 0 0 235.349 0.723 10 0 BCAERN N[C@@H](CC[C@@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000095939034 384416331 /nfs/dbraw/zinc/41/63/31/384416331.db2.gz OFXDKSSZYVHWQA-DMTCNVIQSA-N 0 0 200.160 0.068 10 0 BCAERN COC(C)(C)CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000404187943 384420623 /nfs/dbraw/zinc/42/06/23/384420623.db2.gz CVIBXJGUPQTNDU-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncnc(N)c1Cl ZINC000306239613 384420810 /nfs/dbraw/zinc/42/08/10/384420810.db2.gz RZGDCYORKLEKCD-CRCLSJGQSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@@H]1O[C@]2(C[S@]1=O)CN1CCC2CC1 ZINC000013886704 384378112 /nfs/dbraw/zinc/37/81/12/384378112.db2.gz CFUGNFXJXCPICM-YACGNSKGSA-N 0 0 215.318 0.576 10 0 in-vitro BCAERN O[C@H]1CCC[C@@H]1CNCc1csnn1 ZINC000084225250 384380347 /nfs/dbraw/zinc/38/03/47/384380347.db2.gz MEHADVMDQHTMKZ-APPZFPTMSA-N 0 0 213.306 0.789 10 0 BCAERN CN(C[C@H]1CC=CCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000334192089 384381712 /nfs/dbraw/zinc/38/17/12/384381712.db2.gz JASYEUNTQLZLIU-WDEREUQCSA-N 0 0 236.315 0.937 10 0 BCAERN CC(C)OC(=O)N1CCN2C(=O)NC[C@H]2C1 ZINC000127540919 384469918 /nfs/dbraw/zinc/46/99/18/384469918.db2.gz FIQCNNNXSHBMOT-QMMMGPOBSA-N 0 0 227.264 0.241 10 0 BCAERN O=c1[nH]c(=O)n2c(c1Br)NCCC2 ZINC000096983982 384485928 /nfs/dbraw/zinc/48/59/28/384485928.db2.gz DUYAVWXVYDKGOJ-UHFFFAOYSA-N 0 0 246.064 0.115 10 0 BCAERN Cc1cncc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000079687499 384508156 /nfs/dbraw/zinc/50/81/56/384508156.db2.gz OMDPNYCSMKIVHO-SSDOTTSWSA-N 0 0 222.248 0.385 10 0 BCAERN Nc1snnc1COC1CCOCC1 ZINC000050833453 384488526 /nfs/dbraw/zinc/48/85/26/384488526.db2.gz XDHVXOSWVFVNEW-UHFFFAOYSA-N 0 0 215.278 0.816 10 0 BCAERN CO[C@]1(C(=O)N2CC=C(C)CC2)CCOC1 ZINC000335720326 384490683 /nfs/dbraw/zinc/49/06/83/384490683.db2.gz AGCJAGUXWVXTIT-GFCCVEGCSA-N 0 0 225.288 0.971 10 0 BCAERN COc1cc(NCC2CC(O)C2)ncn1 ZINC000085485175 384526860 /nfs/dbraw/zinc/52/68/60/384526860.db2.gz WTKRRMQFAZVQPJ-UHFFFAOYSA-N 0 0 209.249 0.668 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000334736450 384559654 /nfs/dbraw/zinc/55/96/54/384559654.db2.gz LZLQDYVOXLNCMW-QMMMGPOBSA-N 0 0 224.304 0.817 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C2(C)CC2)C1 ZINC000151392946 384561140 /nfs/dbraw/zinc/56/11/40/384561140.db2.gz XQWUMBISABHLAN-VIFPVBQESA-N 0 0 212.293 0.233 10 0 BCAERN O=C([O-])C[NH+]1CCN(Cc2ccccn2)CC1 ZINC000019795343 384541429 /nfs/dbraw/zinc/54/14/29/384541429.db2.gz CMIDYYSNYOILHH-UHFFFAOYSA-N 0 0 235.287 0.284 10 0 BCAERN COC(=O)[C@@H]1C[C@H](c2cccnc2)CN1 ZINC000258357508 384570275 /nfs/dbraw/zinc/57/02/75/384570275.db2.gz ZBDUPVRHZKCTON-UWVGGRQHSA-N 0 0 206.245 0.700 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)CC(C)(C)O)CCOC1 ZINC000402204329 384570543 /nfs/dbraw/zinc/57/05/43/384570543.db2.gz HLDBBPZKLMLLGF-JOYOIKCWSA-N 0 0 245.319 0.458 10 0 BCAERN CSCC(=O)N1C[C@H](F)C[C@@H]1CO ZINC000308295156 384572467 /nfs/dbraw/zinc/57/24/67/384572467.db2.gz HSWFGGBECBLTFC-RNFRBKRXSA-N 0 0 207.270 0.281 10 0 BCAERN CCN(C)C(=O)N1CC[C@H](O)[C@@H](C)C1 ZINC000164598720 384590473 /nfs/dbraw/zinc/59/04/73/384590473.db2.gz UABUSZZFZOPLHM-IUCAKERBSA-N 0 0 200.282 0.761 10 0 BCAERN Cc1n[nH]c(C(=O)NCc2ccncc2)c1N ZINC000050305528 384616033 /nfs/dbraw/zinc/61/60/33/384616033.db2.gz RMNNTHVVDQVUJM-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1CCCCO1 ZINC000084446247 384619664 /nfs/dbraw/zinc/61/96/64/384619664.db2.gz PYGCGZZHXSABFP-RTBKNWGFSA-N 0 0 213.277 0.443 10 0 BCAERN CC(=O)[C@H](N)C(=O)OCc1ccccc1 ZINC000100163901 384621336 /nfs/dbraw/zinc/62/13/36/384621336.db2.gz YAJPCHQUDICXGE-JTQLQIEISA-N 0 0 207.229 0.646 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H](O)C1 ZINC000103429948 384623661 /nfs/dbraw/zinc/62/36/61/384623661.db2.gz WGWCBCCVGJPLEH-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000103428786 384623969 /nfs/dbraw/zinc/62/39/69/384623969.db2.gz PCVYMYJMRDBNKT-VHSXEESVSA-N 0 0 242.319 0.348 10 0 BCAERN CC[C@H](C)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172756892 384624452 /nfs/dbraw/zinc/62/44/52/384624452.db2.gz XRXZSPJDAYYIFQ-NWDGAFQWSA-N 0 0 240.347 0.966 10 0 BCAERN COC[C@@H](C)C(=O)NCCCC(=O)NC1CC1 ZINC000103430865 384626991 /nfs/dbraw/zinc/62/69/91/384626991.db2.gz HFVOACGBFBUQEQ-SECBINFHSA-N 0 0 242.319 0.444 10 0 BCAERN Nc1ccc(Cl)c(Cn2cncn2)n1 ZINC000061639242 384591683 /nfs/dbraw/zinc/59/16/83/384591683.db2.gz RQBXRRNSCAPHRH-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN CCOC(=O)CCn1cnc2c1nc[nH]c2=O ZINC000034728008 384668118 /nfs/dbraw/zinc/66/81/18/384668118.db2.gz XSBOUKBKZXQERR-UHFFFAOYSA-N 0 0 236.231 0.073 10 0 BCAERN Nc1nc(Cl)cc(SC[C@H](O)CO)n1 ZINC000086700124 384672756 /nfs/dbraw/zinc/67/27/56/384672756.db2.gz MKESTIOCLCSGQZ-SCSAIBSYSA-N 0 0 235.696 0.158 10 0 BCAERN O=S(=O)=C1CNCCN1c1ccccc1 ZINC000100361246 384636283 /nfs/dbraw/zinc/63/62/83/384636283.db2.gz FIZLCDAAQOALGJ-UHFFFAOYSA-N 0 0 224.285 0.105 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CC2(C)C)CCOC1 ZINC000356489653 384645459 /nfs/dbraw/zinc/64/54/59/384645459.db2.gz ZXEVQJBOIUUROX-BXKDBHETSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CC2(C)C)CCOC1 ZINC000356489659 384645921 /nfs/dbraw/zinc/64/59/21/384645921.db2.gz ZXEVQJBOIUUROX-JOYOIKCWSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](O)[C@@H](C)C2)CCOC1 ZINC000356778419 384652691 /nfs/dbraw/zinc/65/26/91/384652691.db2.gz LUCKSTZYSOPNMR-HOSYDEDBSA-N 0 0 243.303 0.021 10 0 BCAERN OC[C@@H]1CN(c2ccncc2Cl)CCO1 ZINC000086831484 384698252 /nfs/dbraw/zinc/69/82/52/384698252.db2.gz NCPHSGLHVNVZAH-QMMMGPOBSA-N 0 0 228.679 0.933 10 0 BCAERN COC(=O)C1=NC2=N[C@H](SC)N(C)C2=C1 ZINC000071791086 384701372 /nfs/dbraw/zinc/70/13/72/384701372.db2.gz HKSHUTGYRUQRRH-VIFPVBQESA-N 0 0 225.273 0.488 10 0 BCAERN CCCCNC(=O)NC[C@H]1CN(C)CCO1 ZINC000104778414 384708957 /nfs/dbraw/zinc/70/89/57/384708957.db2.gz OIGWXCOKBFYSII-JTQLQIEISA-N 0 0 229.324 0.416 10 0 BCAERN COC(=O)c1cc(N)ccc1OS(C)(=O)=O ZINC000021989142 384716405 /nfs/dbraw/zinc/71/64/05/384716405.db2.gz AFAXOMKIWYLNSJ-UHFFFAOYSA-N 0 0 245.256 0.394 10 0 BCAERN CCC[N@H+](C)[C@H]1CCCCN(CC(=O)[O-])C1=O ZINC000643873347 384720686 /nfs/dbraw/zinc/72/06/86/384720686.db2.gz WZWLYLHFEFYSQI-JTQLQIEISA-N 0 0 242.319 0.794 10 0 BCAERN CC[C@H](N[C@@H]1CCC(=O)N[C@H]1C)C(=O)OC ZINC000310004610 384777113 /nfs/dbraw/zinc/77/71/13/384777113.db2.gz GBMFBYNWMFGBSM-XHNCKOQMSA-N 0 0 228.292 0.195 10 0 BCAERN O=S(=O)(c1cn[nH]c1)N1C[C@@H]2C[C@@H]2C1 ZINC000307454681 384777170 /nfs/dbraw/zinc/77/71/70/384777170.db2.gz YJZVHRSEDOFVEW-KNVOCYPGSA-N 0 0 213.262 0.050 10 0 BCAERN CCN(C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000105281754 384778100 /nfs/dbraw/zinc/77/81/00/384778100.db2.gz CUAWPURSDOLHQG-LLVKDONJSA-N 0 0 241.335 0.511 10 0 BCAERN CCn1ncnc1CN1C[C@H](C)C[C@@H](O)C1 ZINC000401502308 384733184 /nfs/dbraw/zinc/73/31/84/384733184.db2.gz PQNXTBWSDPBWOZ-NXEZZACHSA-N 0 0 224.308 0.501 10 0 BCAERN O=C1CCC(CO)(c2ncccn2)CC1 ZINC000144817075 384764013 /nfs/dbraw/zinc/76/40/13/384764013.db2.gz XOTWHFUQSMDMSZ-UHFFFAOYSA-N 0 0 206.245 0.850 10 0 BCAERN CSC[C@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000108992269 384821532 /nfs/dbraw/zinc/82/15/32/384821532.db2.gz KQGCFIOWVBNBOD-VHSXEESVSA-N 0 0 246.376 0.432 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC=C(F)C1 ZINC000272227627 384826046 /nfs/dbraw/zinc/82/60/46/384826046.db2.gz LPNHBMHOUKCFCI-SSDOTTSWSA-N 0 0 212.224 0.208 10 0 BCAERN CCCNC(=O)CNC(=O)OC(C)C ZINC000127005199 384829741 /nfs/dbraw/zinc/82/97/41/384829741.db2.gz BLBFYMJCWMTFID-UHFFFAOYSA-N 0 0 202.254 0.647 10 0 BCAERN Cc1ccnc(N2CC[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000084024817 384830053 /nfs/dbraw/zinc/83/00/53/384830053.db2.gz NNRVWHYEVYXBGD-VIFPVBQESA-N 0 0 221.260 0.253 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H](C)CCO)CCOC1 ZINC000401538091 384799795 /nfs/dbraw/zinc/79/97/95/384799795.db2.gz GHEFMCITBYFFCQ-ZYHUDNBSSA-N 0 0 245.319 0.317 10 0 BCAERN CCN(C[C@H](C)OC)C(=O)[C@H]1CNC(=O)C1 ZINC000361238809 384800284 /nfs/dbraw/zinc/80/02/84/384800284.db2.gz VZGJYNPJJPLIFP-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@](C)(O)CC)CCOC1 ZINC000401537337 384805051 /nfs/dbraw/zinc/80/50/51/384805051.db2.gz FSYUIGMCOQQECJ-NWDGAFQWSA-N 0 0 245.319 0.459 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@@](C)(O)CC)CCOC1 ZINC000401537338 384805383 /nfs/dbraw/zinc/80/53/83/384805383.db2.gz FSYUIGMCOQQECJ-RYUDHWBXSA-N 0 0 245.319 0.459 10 0 BCAERN CCCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000308617921 384869978 /nfs/dbraw/zinc/86/99/78/384869978.db2.gz ROJGKFSCJBPQKJ-RKDXNWHRSA-N 0 0 201.266 0.395 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCO[C@@H]2C)C1 ZINC000310174519 384873924 /nfs/dbraw/zinc/87/39/24/384873924.db2.gz UUXAYHVTMOWNKI-GWOFURMSSA-N 0 0 243.303 0.020 10 0 BCAERN Cc1nocc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000402504247 384874904 /nfs/dbraw/zinc/87/49/04/384874904.db2.gz AASWSLRGTWFUIK-APPZFPTMSA-N 0 0 237.259 0.380 10 0 BCAERN Cc1nocc1C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000402505315 384877982 /nfs/dbraw/zinc/87/79/82/384877982.db2.gz AWLVFEACALEAQS-CBAPKCEASA-N 0 0 224.260 0.826 10 0 BCAERN Cc1nocc1C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000402505321 384878131 /nfs/dbraw/zinc/87/81/31/384878131.db2.gz AWLVFEACALEAQS-VXNVDRBHSA-N 0 0 224.260 0.826 10 0 BCAERN [NH3+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000026894070 384882773 /nfs/dbraw/zinc/88/27/73/384882773.db2.gz YPLJLRNXOFWVTL-UHFFFAOYSA-N 0 0 210.258 0.796 10 0 in-vivo BCAERN CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@@H](C)O)CC1 ZINC000225416392 384849047 /nfs/dbraw/zinc/84/90/47/384849047.db2.gz OVWHTNNPOMXMIC-MWLCHTKSSA-N 0 0 228.336 0.589 10 0 BCAERN Cn1nccc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084224596 384850789 /nfs/dbraw/zinc/85/07/89/384850789.db2.gz RURLNYHBXRCGTO-PSASIEDQSA-N 0 0 223.276 0.311 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)cn1 ZINC000084227048 384853535 /nfs/dbraw/zinc/85/35/35/384853535.db2.gz KXNHKGGLOGOKEK-WPRPVWTQSA-N 0 0 223.276 0.311 10 0 BCAERN COC[C@@H](C)C(=O)N1CCSCC1 ZINC000103430922 384858715 /nfs/dbraw/zinc/85/87/15/384858715.db2.gz GQCLAEFMKQQFSQ-MRVPVSSYSA-N 0 0 203.307 0.844 10 0 BCAERN CCCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000308617918 384869636 /nfs/dbraw/zinc/86/96/36/384869636.db2.gz ROJGKFSCJBPQKJ-IUCAKERBSA-N 0 0 201.266 0.395 10 0 BCAERN COC[C@]1(C)CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336100121 384891478 /nfs/dbraw/zinc/89/14/78/384891478.db2.gz NWMSPKILEDTZKT-BXKDBHETSA-N 0 0 240.303 0.008 10 0 BCAERN CCCN(CCO)C(=O)[C@@]1(OCC)CCOC1 ZINC000401562844 384894360 /nfs/dbraw/zinc/89/43/60/384894360.db2.gz YHUCDMIWLCMRPZ-GFCCVEGCSA-N 0 0 245.319 0.413 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643695684 384911080 /nfs/dbraw/zinc/91/10/80/384911080.db2.gz WSMVYNBTKXZIFD-NXEZZACHSA-N 0 0 244.360 0.186 10 0 BCAERN C[C@@H](O)CCNC(=O)c1ccnc(F)c1F ZINC000164101897 384915396 /nfs/dbraw/zinc/91/53/96/384915396.db2.gz GYDZIGSDHVJSFP-ZCFIWIBFSA-N 0 0 230.214 0.861 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000177795462 384916535 /nfs/dbraw/zinc/91/65/35/384916535.db2.gz RZBGMXOFPLWKTN-WDEREUQCSA-N 0 0 237.303 0.909 10 0 BCAERN CO[N-]C(=O)[C@@H](Cc1ccccc1)[NH+](C)C ZINC000106456970 384917979 /nfs/dbraw/zinc/91/79/79/384917979.db2.gz JFQXESMAHKAVPN-LLVKDONJSA-N 0 0 222.288 0.837 10 0 BCAERN Cc1cnc(NC[C@@H]2CN3CCN2CC3)nc1C ZINC000301854858 384937126 /nfs/dbraw/zinc/93/71/26/384937126.db2.gz AOTKTRGERIWYPK-GFCCVEGCSA-N 0 0 247.346 0.505 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCCC[C@@H]2O)cn1 ZINC000085982192 384977829 /nfs/dbraw/zinc/97/78/29/384977829.db2.gz NUCMXKOHMIWIKI-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@@H](CCO)CNc1nccnc1N(C)C ZINC000302185799 384978797 /nfs/dbraw/zinc/97/87/97/384978797.db2.gz HSSBCWKVBXVSPD-VIFPVBQESA-N 0 0 224.308 0.973 10 0 BCAERN Cc1csc(NC(=O)C(=O)N[C@H]2C[C@H]2C)n1 ZINC000175996995 384990426 /nfs/dbraw/zinc/99/04/26/384990426.db2.gz TUSQSEVLHFHTLH-VDTYLAMSSA-N 0 0 239.300 0.915 10 0 BCAERN COc1cc(N2C(=O)N[C@H]3C[C@H]32)ccn1 ZINC000143955381 384963017 /nfs/dbraw/zinc/96/30/17/384963017.db2.gz VADJKXOGUIBFFX-JGVFFNPUSA-N 0 0 205.217 0.761 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000096810747 385062190 /nfs/dbraw/zinc/06/21/90/385062190.db2.gz VPKZRLXMLBLKOB-YUMQZZPRSA-N 0 0 228.317 0.086 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CC[C@@H](C2CC2)C1 ZINC000336498550 385024737 /nfs/dbraw/zinc/02/47/37/385024737.db2.gz AGFYHQVFWRPTJW-ZJUUUORDSA-N 0 0 222.288 0.381 10 0 BCAERN Cc1cncc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000176159415 385027211 /nfs/dbraw/zinc/02/72/11/385027211.db2.gz DJINTXLOMAUUSV-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN C[NH+](C)Cc1ccc(S(=O)(=O)[O-])cc1 ZINC000058824785 385028338 /nfs/dbraw/zinc/02/83/38/385028338.db2.gz KBLKLKCOXWIHFB-UHFFFAOYSA-N 0 0 215.274 0.995 10 0 BCAERN COC(=O)[C@@H]1CCCN1C(=O)N1CCCC1 ZINC000058827379 385028505 /nfs/dbraw/zinc/02/85/05/385028505.db2.gz OYDHBYTVZMUYCK-VIFPVBQESA-N 0 0 226.276 0.840 10 0 BCAERN O=C1NC[C@@H](c2ccc3c(c2)OCCO3)N1 ZINC000039186641 385030067 /nfs/dbraw/zinc/03/00/67/385030067.db2.gz PQNBMLAITGJXCA-QMMMGPOBSA-N 0 0 220.228 0.812 10 0 BCAERN O=C1CSCC(=O)N1Cc1cc[nH]n1 ZINC000156949407 385030119 /nfs/dbraw/zinc/03/01/19/385030119.db2.gz AAUVUJOHQVFLSJ-UHFFFAOYSA-N 0 0 211.246 0.012 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)OCCO ZINC000310412774 385044290 /nfs/dbraw/zinc/04/42/90/385044290.db2.gz XDQFDQBPYADNDX-ZJUUUORDSA-N 0 0 245.319 0.315 10 0 BCAERN Cn1c(=O)[nH]c(=O)c2c(Cl)c(Cl)cnc21 ZINC000157010074 385044811 /nfs/dbraw/zinc/04/48/11/385044811.db2.gz LCQIQLLWGMBTQX-UHFFFAOYSA-N 0 0 246.053 0.929 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H]2CCSC2)CCOC1 ZINC000336289784 385116614 /nfs/dbraw/zinc/11/66/14/385116614.db2.gz IHRSCRUPCGEGHF-SCZZXKLOSA-N 0 0 231.317 0.414 10 0 BCAERN CSCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000306599762 385120915 /nfs/dbraw/zinc/12/09/15/385120915.db2.gz IAVDPERVFZOINI-RQJHMYQMSA-N 0 0 216.306 0.133 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc(C=O)[nH]2)c1 ZINC000176626162 385122345 /nfs/dbraw/zinc/12/23/45/385122345.db2.gz ZQLWDAOWUNDRRL-UHFFFAOYSA-N 0 0 246.270 0.762 10 0 BCAERN CCO[C@]1(C(=O)N(C)CCOC)CCOC1 ZINC000401636666 385089780 /nfs/dbraw/zinc/08/97/80/385089780.db2.gz HQMLUDCFWUROPI-LLVKDONJSA-N 0 0 231.292 0.287 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)c1ccco1 ZINC000188834511 385096880 /nfs/dbraw/zinc/09/68/80/385096880.db2.gz PYEHCOQFLHQQHE-UHFFFAOYSA-N 0 0 231.273 0.783 10 0 BCAERN Cc1cnccc1CNC(=O)[C@@H](C)NC(N)=O ZINC000188845754 385098547 /nfs/dbraw/zinc/09/85/47/385098547.db2.gz JYXRZGAUMZGBCU-MRVPVSSYSA-N 0 0 236.275 0.063 10 0 BCAERN CCOc1cc(C=O)c(C(N)=O)cc1C#N ZINC000575647058 385102574 /nfs/dbraw/zinc/10/25/74/385102574.db2.gz XVTKXNKVYPTEFW-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COC(=O)[C@H](C)N[C@H](CO)c1ccccc1 ZINC000063001838 385201874 /nfs/dbraw/zinc/20/18/74/385201874.db2.gz FKGUMXUTLLKXCB-GXSJLCMTSA-N 0 0 223.272 0.871 10 0 BCAERN COC(=O)[C@@H](C)N[C@@H](CO)c1ccccc1 ZINC000063001837 385202159 /nfs/dbraw/zinc/20/21/59/385202159.db2.gz FKGUMXUTLLKXCB-KOLCDFICSA-N 0 0 223.272 0.871 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2ncnn2C)O1 ZINC000157494850 385199155 /nfs/dbraw/zinc/19/91/55/385199155.db2.gz KUMCKMGWEARIAT-BQBZGAKWSA-N 0 0 210.237 0.321 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](CC)CO)CCOC1 ZINC000401659197 385146772 /nfs/dbraw/zinc/14/67/72/385146772.db2.gz UFGAPJMVRJFKMF-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN CCO[C@@]1(C(=O)NCC[C@@H](C)O)CCOC1 ZINC000401656906 385148692 /nfs/dbraw/zinc/14/86/92/385148692.db2.gz SNBOCAWXWBJNFI-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2nnc(C)s2)C1 ZINC000308804830 385171773 /nfs/dbraw/zinc/17/17/73/385171773.db2.gz ANRPLNBIMJNTEI-JGVFFNPUSA-N 0 0 229.305 0.433 10 0 BCAERN COC(=O)[C@H](C)N[C@@H](CO)c1ccccc1 ZINC000063001836 385201531 /nfs/dbraw/zinc/20/15/31/385201531.db2.gz FKGUMXUTLLKXCB-ONGXEEELSA-N 0 0 223.272 0.871 10 0 BCAERN FCCCN1CCO[C@H](Cn2cccn2)C1 ZINC000130018455 385211314 /nfs/dbraw/zinc/21/13/14/385211314.db2.gz VCJJHNAJIHWGKO-NSHDSACASA-N 0 0 227.283 0.944 10 0 BCAERN CCO[C@@]1(C(=O)NC(C)C)CCOC1 ZINC000401689185 385213982 /nfs/dbraw/zinc/21/39/82/385213982.db2.gz OZNSNZDHLJDYOS-JTQLQIEISA-N 0 0 201.266 0.707 10 0 BCAERN O=C(Nc1nccs1)[C@@H]1CNC(=O)C1 ZINC000110341376 385229172 /nfs/dbraw/zinc/22/91/72/385229172.db2.gz WWQSYNZKXSSEGI-YFKPBYRVSA-N 0 0 211.246 0.218 10 0 BCAERN CC(C)n1nccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110367351 385231518 /nfs/dbraw/zinc/23/15/18/385231518.db2.gz ZNXJFGOBIAJINH-QMMMGPOBSA-N 0 0 236.275 0.539 10 0 BCAERN CCOC[C@H](O)CN1CCOC[C@@H]1C ZINC000068950267 385236806 /nfs/dbraw/zinc/23/68/06/385236806.db2.gz MBAZDTXBMLFSEB-VHSXEESVSA-N 0 0 203.282 0.105 10 0 BCAERN CCO[C@@]1(C(=O)NC2CCC2)CCOC1 ZINC000401696108 385237961 /nfs/dbraw/zinc/23/79/61/385237961.db2.gz VGPXAIBVRXALDN-NSHDSACASA-N 0 0 213.277 0.851 10 0 BCAERN Cc1cnc(C(=O)N2CC(n3cccn3)C2)cn1 ZINC000585569680 385308922 /nfs/dbraw/zinc/30/89/22/385308922.db2.gz AZXDHWUTRKPAED-UHFFFAOYSA-N 0 0 243.270 0.679 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000157935198 385311248 /nfs/dbraw/zinc/31/12/48/385311248.db2.gz KORLCMMAHJUJIG-UWVGGRQHSA-N 0 0 224.304 0.627 10 0 BCAERN Cc1nnc(NC[C@H]2CN(C)CCO2)o1 ZINC000308965540 385316328 /nfs/dbraw/zinc/31/63/28/385316328.db2.gz VHCWPHSDDAIBLK-QMMMGPOBSA-N 0 0 212.253 0.121 10 0 BCAERN O=C(Nc1cccnn1)Nc1ncccn1 ZINC000238620418 385259254 /nfs/dbraw/zinc/25/92/54/385259254.db2.gz BTVJMKBIVRXVJF-UHFFFAOYSA-N 0 0 216.204 0.911 10 0 BCAERN CSCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177548856 385261214 /nfs/dbraw/zinc/26/12/14/385261214.db2.gz XCNDDJLJVDULNC-MRVPVSSYSA-N 0 0 240.332 0.982 10 0 BCAERN CCO[C@@]1(C(=O)NCC(F)(F)F)CCOC1 ZINC000401704930 385271457 /nfs/dbraw/zinc/27/14/57/385271457.db2.gz GLUZPBFAURRYKL-QMMMGPOBSA-N 0 0 241.209 0.861 10 0 BCAERN Cc1ccc(CN2CCOC[C@H]2C(N)=O)cc1C ZINC000191021082 385277889 /nfs/dbraw/zinc/27/78/89/385277889.db2.gz VOOVQZDGMKMGCR-ZDUSSCGKSA-N 0 0 248.326 0.990 10 0 BCAERN O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](O)C1 ZINC000034362835 385280074 /nfs/dbraw/zinc/28/00/74/385280074.db2.gz OSDPRBVIIIGHPO-GHMZBOCLSA-N 0 0 237.255 0.361 10 0 BCAERN COc1cc(NCC(F)(F)CN)ncn1 ZINC000164938102 385333109 /nfs/dbraw/zinc/33/31/09/385333109.db2.gz ZDBCGOOSFBQPSG-UHFFFAOYSA-N 0 0 218.207 0.491 10 0 BCAERN Nc1cnc(Nc2nccs2)[nH]c1=O ZINC000165099160 385348733 /nfs/dbraw/zinc/34/87/33/385348733.db2.gz ZPNSLTPOANIGCY-UHFFFAOYSA-N 0 0 209.234 0.552 10 0 BCAERN O=C(CCc1ccccc1)N1CCO[C@H](CO)C1 ZINC000168390538 385366317 /nfs/dbraw/zinc/36/63/17/385366317.db2.gz JDCKPRWJPXBPND-ZDUSSCGKSA-N 0 0 249.310 0.839 10 0 BCAERN COc1cc(C)nc(CSC[C@@H](O)CO)c1 ZINC000168879044 385391498 /nfs/dbraw/zinc/39/14/98/385391498.db2.gz GOZPSFNCFFIOKL-JTQLQIEISA-N 0 0 243.328 0.985 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240136 385425958 /nfs/dbraw/zinc/42/59/58/385425958.db2.gz YEVUCELZKWBZRJ-HTQZYQBOSA-N 0 0 222.292 0.824 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000110356272 385414250 /nfs/dbraw/zinc/41/42/50/385414250.db2.gz XYCGSDPCDNLRQB-IUCAKERBSA-N 0 0 212.293 0.673 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NCc1c[nH]nc1C ZINC000171191198 385472964 /nfs/dbraw/zinc/47/29/64/385472964.db2.gz FWSJFWJCMWNKDL-RKDXNWHRSA-N 0 0 237.259 0.143 10 0 BCAERN O=C1OCC[C@@H]1N[C@H](CO)c1ccccc1 ZINC000182895211 385487033 /nfs/dbraw/zinc/48/70/33/385487033.db2.gz QMJOLUPPLYJSKF-WDEREUQCSA-N 0 0 221.256 0.625 10 0 BCAERN CCOc1cc(N[C@@H]2C[C@H]2CO)ncn1 ZINC000378673011 385460339 /nfs/dbraw/zinc/46/03/39/385460339.db2.gz LYTXWYKGUVTENF-JGVFFNPUSA-N 0 0 209.249 0.668 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)ccn1 ZINC000282086686 385500206 /nfs/dbraw/zinc/50/02/06/385500206.db2.gz LUQNLOCXLSGLPR-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2ccc(F)cn2)C1 ZINC000309286321 385510219 /nfs/dbraw/zinc/51/02/19/385510219.db2.gz OSBMJPBGZIANBB-ZJUUUORDSA-N 0 0 226.251 0.807 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2nccn2C)C1 ZINC000309312808 385530458 /nfs/dbraw/zinc/53/04/58/385530458.db2.gz XPIXBORDCNZIRZ-NXEZZACHSA-N 0 0 225.292 0.002 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2nccn2C)C1 ZINC000309312809 385530745 /nfs/dbraw/zinc/53/07/45/385530745.db2.gz XPIXBORDCNZIRZ-UWVGGRQHSA-N 0 0 225.292 0.002 10 0 BCAERN COC(=O)[C@H](N)Cc1cccc(OC)c1 ZINC000057495791 385518555 /nfs/dbraw/zinc/51/85/55/385518555.db2.gz ITTNEYHOTRRQRM-SNVBAGLBSA-N 0 0 209.245 0.738 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000171864895 385523708 /nfs/dbraw/zinc/52/37/08/385523708.db2.gz CYWANEABJOQZQW-BDAKNGLRSA-N 0 0 237.307 0.691 10 0 BCAERN CN(C)c1ccccc1NS(=O)(=O)N(C)C ZINC000309408281 385575911 /nfs/dbraw/zinc/57/59/11/385575911.db2.gz WHIGKKPWHYIFKK-UHFFFAOYSA-N 0 0 243.332 0.971 10 0 BCAERN Nc1cc([C@@H]2CCCS2(=O)=O)no1 ZINC000258202714 385550795 /nfs/dbraw/zinc/55/07/95/385550795.db2.gz WXVNHUPWEZAHGE-LURJTMIESA-N 0 0 202.235 0.507 10 0 BCAERN CNc1cccc(S(=O)(=O)NC)c1 ZINC000062796769 385564007 /nfs/dbraw/zinc/56/40/07/385564007.db2.gz NHPLVMLBEMJUFV-UHFFFAOYSA-N 0 0 200.263 0.636 10 0 BCAERN O=S1(=O)C[C@H](c2ccc(F)cc2)CN1 ZINC000204713482 385640843 /nfs/dbraw/zinc/64/08/43/385640843.db2.gz QDVHYYIPQMKWNX-MRVPVSSYSA-N 0 0 215.249 0.842 10 0 BCAERN CCC[C@H](C(=O)Nc1nc(OC)n[n-]1)[NH+](C)C ZINC000182982234 385728028 /nfs/dbraw/zinc/72/80/28/385728028.db2.gz IESIFMMMKLIYNJ-SSDOTTSWSA-N 0 0 241.295 0.482 10 0 BCAERN COC(=O)[C@H]1CC(=O)N=C2C=CC=CN21 ZINC000257352213 385767537 /nfs/dbraw/zinc/76/75/37/385767537.db2.gz JVLSNEOMUVCZDG-SSDOTTSWSA-N 0 0 206.201 0.242 10 0 BCAERN CCN1c2ccccc2O[C@H](C(=O)OC)C1=O ZINC000257352368 385767804 /nfs/dbraw/zinc/76/78/04/385767804.db2.gz KVFOSYKBQPAKHO-JTQLQIEISA-N 0 0 235.239 0.974 10 0 BCAERN O=Cc1cc(=O)[nH]c(-c2ccncn2)n1 ZINC000306812375 385805216 /nfs/dbraw/zinc/80/52/16/385805216.db2.gz ZBLCKODUPWOABB-UHFFFAOYSA-N 0 0 202.173 0.452 10 0 BCAERN C[C@@H](NC(=S)NN)[C@H]1CCCOC1 ZINC000306999671 385815668 /nfs/dbraw/zinc/81/56/68/385815668.db2.gz BLHOYPYXIHFTIT-RQJHMYQMSA-N 0 0 203.311 0.139 10 0 BCAERN CC(C)n1cc(CN[C@@H]2CCCNC2=O)nn1 ZINC000336720591 385883787 /nfs/dbraw/zinc/88/37/87/385883787.db2.gz XANZQEJPEZVFON-SNVBAGLBSA-N 0 0 237.307 0.227 10 0 BCAERN C[C@@H]1CC[C@H](N(C)C(N)N=N)CS1 ZINC000575535328 385904900 /nfs/dbraw/zinc/90/49/00/385904900.db2.gz STRWSZNCJRBONG-RQJHMYQMSA-N 0 0 202.327 0.600 10 0 BCAERN COC[C@H]([NH3+])C(=O)N(C)Cc1cnc(C)s1 ZINC000088003284 385920123 /nfs/dbraw/zinc/92/01/23/385920123.db2.gz DJVSIIPXBYQEGL-VIFPVBQESA-N 0 0 243.332 0.384 10 0 BCAERN Nc1ccc([C@@H]2COCCN2CCO)cc1 ZINC000616640652 385865493 /nfs/dbraw/zinc/86/54/93/385865493.db2.gz LEIHWHGOOZNCSL-LBPRGKRZSA-N 0 0 222.288 0.634 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ncnc3[nH]ccc32)C1 ZINC000284486236 385871811 /nfs/dbraw/zinc/87/18/11/385871811.db2.gz HAQVFYLLVMIUKD-DTWKUNHWSA-N 0 0 248.286 0.544 10 0 BCAERN COc1ncc([C@]2(O)CCC[NH2+]C2)s1 ZINC000307128210 385927959 /nfs/dbraw/zinc/92/79/59/385927959.db2.gz CYOPWTXRSAGZSA-VIFPVBQESA-N 0 0 214.290 0.723 10 0 BCAERN C[C@H]1CC[C@@H](N(C)S(N)(=O)=O)CS1 ZINC000575552028 385986773 /nfs/dbraw/zinc/98/67/73/385986773.db2.gz LPQKMBNBSNRXAS-NKWVEPMBSA-N 0 0 224.351 0.406 10 0 BCAERN CCC1(O)CN(C(=O)[C@@H]2OCC[C@@H]2C)C1 ZINC000124204677 385999953 /nfs/dbraw/zinc/99/99/53/385999953.db2.gz KIQUVFUCNBQLBL-DTWKUNHWSA-N 0 0 213.277 0.395 10 0 BCAERN COC1(C(=O)N[C@H]2C[C@H]2C)CCOCC1 ZINC000334421434 386025057 /nfs/dbraw/zinc/02/50/57/386025057.db2.gz BJKVJAZUPFVBQC-BDAKNGLRSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CS[C@H](C)C2)CCOC1 ZINC000401814009 386039691 /nfs/dbraw/zinc/03/96/91/386039691.db2.gz VTOCPUVXUFUGMN-WCABBAIRSA-N 0 0 245.344 0.802 10 0 BCAERN CCN(C)S(=O)(=O)N1CCSC1 ZINC000072708232 386041950 /nfs/dbraw/zinc/04/19/50/386041950.db2.gz KHSULXFXFBNMFT-UHFFFAOYSA-N 0 0 210.324 0.189 10 0 BCAERN C[C@H]1C(=O)NN[C@]12CC[C@@H](C)SC2 ZINC000575564712 386061060 /nfs/dbraw/zinc/06/10/60/386061060.db2.gz XPXPUAHDHISLPP-FJXKBIBVSA-N 0 0 200.307 0.911 10 0 BCAERN O=C1CN(CC2SCCS2)C(=O)N1 ZINC000575567655 386093280 /nfs/dbraw/zinc/09/32/80/386093280.db2.gz WMAKPILYOIMQMU-UHFFFAOYSA-N 0 0 218.303 0.344 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cn[nH]c1 ZINC000616648426 386167823 /nfs/dbraw/zinc/16/78/23/386167823.db2.gz MDBJVIJYPLAIKZ-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)CCCNc1ncnc2c1cnn2C ZINC000296595876 386187849 /nfs/dbraw/zinc/18/78/49/386187849.db2.gz QVFXTWMQSXKDGY-UHFFFAOYSA-N 0 0 249.274 0.728 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cc(CO)ccn2)C1 ZINC000310124010 386128662 /nfs/dbraw/zinc/12/86/62/386128662.db2.gz ISFYTIVIONMWMF-WDEREUQCSA-N 0 0 238.287 0.160 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)cn1 ZINC000225654524 386210723 /nfs/dbraw/zinc/21/07/23/386210723.db2.gz GJXYIAPOXSUORS-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN COC[C@H](O)CCNC(=O)[C@H]1CCC[C@@H]1C ZINC000230176084 134487338 /nfs/dbraw/zinc/48/73/38/134487338.db2.gz KFSOSEWMJVNOGA-AXFHLTTASA-N 0 0 229.320 0.936 10 0 BCAERN C[C@H](NC[C@H](O)C(C)(C)C)c1ncn(C)n1 ZINC000336730860 386288504 /nfs/dbraw/zinc/28/85/04/386288504.db2.gz DYVDDUZRNADHRR-IUCAKERBSA-N 0 0 226.324 0.873 10 0 BCAERN Cc1ccnc(CN[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000440963366 386301230 /nfs/dbraw/zinc/30/12/30/386301230.db2.gz UDYQRPQSAKHPQZ-VHSXEESVSA-N 0 0 234.303 0.542 10 0 BCAERN Cc1ccnc(CN[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000440963365 386301398 /nfs/dbraw/zinc/30/13/98/386301398.db2.gz UDYQRPQSAKHPQZ-UWVGGRQHSA-N 0 0 234.303 0.542 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H]1CCSC1 ZINC000308453994 386304521 /nfs/dbraw/zinc/30/45/21/386304521.db2.gz FKXHCRXBANUFBU-SFYZADRCSA-N 0 0 203.307 0.891 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@@H](C)O[C@H](COC)C1 ZINC000188152638 386267590 /nfs/dbraw/zinc/26/75/90/386267590.db2.gz RKQDGCMNDYBVFP-AXFHLTTASA-N 0 0 245.319 0.531 10 0 BCAERN COC(=O)CCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000164736185 386279884 /nfs/dbraw/zinc/27/98/84/386279884.db2.gz GEOSJQALNMCOPE-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN OC[C@H]1C[N@H+](CC[C@H]2CCCCO2)CCO1 ZINC000347460606 386413194 /nfs/dbraw/zinc/41/31/94/386413194.db2.gz GWIWGNSLVCDBSN-VXGBXAGGSA-N 0 0 229.320 0.639 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2C[C@H](O)CC[C@@H]2C)CO1 ZINC000399279467 386478731 /nfs/dbraw/zinc/47/87/31/386478731.db2.gz ZEWVZKDEKVVFDJ-ZRUFSTJUSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H](CCCO)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000238428131 386483677 /nfs/dbraw/zinc/48/36/77/386483677.db2.gz CZCBJUQOZKVRRB-VHSXEESVSA-N 0 0 215.293 0.944 10 0 BCAERN CC(C)Cn1ccnc(N2CC[C@H](O)C2)c1=O ZINC000061769850 386485360 /nfs/dbraw/zinc/48/53/60/386485360.db2.gz JFMMQXXFJRVXRC-JTQLQIEISA-N 0 0 237.303 0.470 10 0 BCAERN Cc1cnn(CCNC(=O)c2cn[nH]c2)c1 ZINC000227525802 386490474 /nfs/dbraw/zinc/49/04/74/386490474.db2.gz SQOSWIWUZICHEJ-UHFFFAOYSA-N 0 0 219.248 0.345 10 0 BCAERN O=C1CCN(Cc2ncccn2)C(=O)C1 ZINC000299890320 386497734 /nfs/dbraw/zinc/49/77/34/386497734.db2.gz XPXQQAQSYGZDGD-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN CS(=O)(=O)c1cccc2onc(N)c21 ZINC000299889635 386498127 /nfs/dbraw/zinc/49/81/27/386498127.db2.gz MDNSSRHMSDTKMR-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN Cn1cccc1CN1CCC(=O)CC1=O ZINC000299889595 386498286 /nfs/dbraw/zinc/49/82/86/386498286.db2.gz LMLKGFJECBOHFY-UHFFFAOYSA-N 0 0 206.245 0.717 10 0 BCAERN C[C@H](NC(=O)c1cccc(=O)[nH]1)[C@H]1CCCO1 ZINC000227878474 386520988 /nfs/dbraw/zinc/52/09/88/386520988.db2.gz USXKDSRWPJZGFI-WCBMZHEXSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@@H](NC(=O)c1cccc(=O)[nH]1)[C@@H]1CCCO1 ZINC000227878460 386521077 /nfs/dbraw/zinc/52/10/77/386521077.db2.gz USXKDSRWPJZGFI-SCZZXKLOSA-N 0 0 236.271 0.672 10 0 BCAERN COC(=O)c1c(N)cc([N+](=O)[O-])cc1OC ZINC000575641955 386575672 /nfs/dbraw/zinc/57/56/72/386575672.db2.gz ZWRSUICKMWOJQX-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN CCOc1cc(C#N)cc(C=O)c1C(N)=O ZINC000575644376 386585987 /nfs/dbraw/zinc/58/59/87/386585987.db2.gz MMBPQZSGQYHXAE-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COC(=O)CSC(C)(C)C(=O)OC ZINC000238856724 386537344 /nfs/dbraw/zinc/53/73/44/386537344.db2.gz WZGFJRGGXHNITN-UHFFFAOYSA-N 0 0 206.263 0.844 10 0 BCAERN Cn1nnc(C(=O)[C@@]2(C)CCCCO2)n1 ZINC000307250837 386552121 /nfs/dbraw/zinc/55/21/21/386552121.db2.gz QAAOYCQJZXEUET-SECBINFHSA-N 0 0 210.237 0.352 10 0 BCAERN COC(=O)Cc1c(OC)ccc(N)c1[N+](=O)[O-] ZINC000575639499 386562778 /nfs/dbraw/zinc/56/27/78/386562778.db2.gz HMGYEUHZDZKLLC-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN CC[C@H](Nc1cncc(Cl)n1)C(N)=O ZINC000292405745 386633251 /nfs/dbraw/zinc/63/32/51/386633251.db2.gz SFAKZAARQRPABA-YFKPBYRVSA-N 0 0 214.656 0.806 10 0 BCAERN COC(=O)[C@@H](NC[C@@H](O)C(C)(C)C)C1CC1 ZINC000336757523 386604151 /nfs/dbraw/zinc/60/41/51/386604151.db2.gz HRZLQRSSPQUNFR-ZJUUUORDSA-N 0 0 229.320 0.935 10 0 BCAERN O=C([O-])c1ccc(C[C@H]2C[NH2+]CCN2)cc1 ZINC000067173249 386717103 /nfs/dbraw/zinc/71/71/03/386717103.db2.gz PDGATAHNVKIWIX-NSHDSACASA-N 0 0 220.272 0.489 10 0 BCAERN CO[C@]1(C(=O)N(CCO)CC2CC2)CCOC1 ZINC000340762309 386767451 /nfs/dbraw/zinc/76/74/51/386767451.db2.gz XLQXJSHDIRNHBD-GFCCVEGCSA-N 0 0 243.303 0.023 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@H]1CC(F)(F)CN1 ZINC000645334078 386742312 /nfs/dbraw/zinc/74/23/12/386742312.db2.gz QRGBDMGLRIQCTP-DTWKUNHWSA-N 0 0 248.273 0.669 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@@H]1CC(F)(F)CN1 ZINC000645334077 386743611 /nfs/dbraw/zinc/74/36/11/386743611.db2.gz QRGBDMGLRIQCTP-BDAKNGLRSA-N 0 0 248.273 0.669 10 0 BCAERN C[C@@H]1C[C@H]1Nc1ncc(S(N)(=O)=O)s1 ZINC000301177458 386822864 /nfs/dbraw/zinc/82/28/64/386822864.db2.gz XFQVSIRTUXQNHG-RFZPGFLSSA-N 0 0 233.318 0.611 10 0 BCAERN CNNc1cc(Br)ncn1 ZINC000575452036 386802857 /nfs/dbraw/zinc/80/28/57/386802857.db2.gz DAQWFOAHDUQLNJ-UHFFFAOYSA-N 0 0 203.043 0.785 10 0 BCAERN Nc1cnc(F)nc1SC1COC1 ZINC000575454005 386829874 /nfs/dbraw/zinc/82/98/74/386829874.db2.gz LRFACMXQNQXZMH-UHFFFAOYSA-N 0 0 201.226 0.689 10 0 BCAERN C[C@@H]1C[C@@H](O)CN1C(=O)N[C@H]1CCO[C@H]1C ZINC000349642505 386893804 /nfs/dbraw/zinc/89/38/04/386893804.db2.gz BNEQDZPKSKVOPE-RGOKHQFPSA-N 0 0 228.292 0.329 10 0 BCAERN CN(C[C@@H](O)C1CC1)c1nccn(C2CC2)c1=O ZINC000302080225 386900405 /nfs/dbraw/zinc/90/04/05/386900405.db2.gz ZWIWLXAMSVAKET-LLVKDONJSA-N 0 0 249.314 0.785 10 0 BCAERN CN(C)c1nccnc1NCCc1ccnn1C ZINC000302205119 386912873 /nfs/dbraw/zinc/91/28/73/386912873.db2.gz VRPLFFPUQXBMAS-UHFFFAOYSA-N 0 0 246.318 0.931 10 0 BCAERN O=C([C@H]1CCCO1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398687581 386949091 /nfs/dbraw/zinc/94/90/91/386949091.db2.gz BJKVPBXUUDUANP-FIQHERPVSA-N 0 0 239.315 0.785 10 0 BCAERN c1cnn(C2CN(c3ncccn3)C2)c1 ZINC000369239182 387033303 /nfs/dbraw/zinc/03/33/03/387033303.db2.gz FTJMZAICGZRBEA-UHFFFAOYSA-N 0 0 201.233 0.734 10 0 BCAERN Cc1cc(C(=O)N2CC(n3cccn3)C2)[nH]n1 ZINC000369238497 387033588 /nfs/dbraw/zinc/03/35/88/387033588.db2.gz RVARACMLBMVNOY-UHFFFAOYSA-N 0 0 231.259 0.612 10 0 BCAERN O[C@H](c1cscn1)[C@@H]1COCCN1 ZINC000575462276 387034046 /nfs/dbraw/zinc/03/40/46/387034046.db2.gz NBUMVXTUXJVKCV-XPUUQOCRSA-N 0 0 200.263 0.165 10 0 BCAERN CC[C@H]1N[C@@H](C)C(=O)N1C1CSC1 ZINC000575462262 387034068 /nfs/dbraw/zinc/03/40/68/387034068.db2.gz KCMWSJDBCCBQKD-XPUUQOCRSA-N 0 0 200.307 0.658 10 0 BCAERN O=C(Nc1ccns1)[C@H]1CSCN1 ZINC000575459120 387035265 /nfs/dbraw/zinc/03/52/65/387035265.db2.gz NHLDJHFAVKBWPY-RXMQYKEDSA-N 0 0 215.303 0.744 10 0 BCAERN OC[C@@H](O)CSCCOCC1CC1 ZINC000185562262 387056613 /nfs/dbraw/zinc/05/66/13/387056613.db2.gz BRJDKJWARCVJDY-SECBINFHSA-N 0 0 206.307 0.499 10 0 BCAERN NS(=O)(=O)N[C@H]1CCCSCC1 ZINC000575464836 387059359 /nfs/dbraw/zinc/05/93/59/387059359.db2.gz VNTUZIWRDSEGII-LURJTMIESA-N 0 0 210.324 0.065 10 0 BCAERN NC(=O)[C@H](N)c1ccncc1Br ZINC000575577025 387029548 /nfs/dbraw/zinc/02/95/48/387029548.db2.gz CTAHGFJPBSCQRU-ZCFIWIBFSA-N 0 0 230.065 0.329 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@@H]1CCCC[C@@H]1CO ZINC000228791552 387114749 /nfs/dbraw/zinc/11/47/49/387114749.db2.gz ZUNMICOEGORBEZ-GMTAPVOTSA-N 0 0 242.319 0.626 10 0 BCAERN C[C@H]1CCCCN(C(=O)[C@H]2COCCN2)C1 ZINC000335025500 387116916 /nfs/dbraw/zinc/11/69/16/387116916.db2.gz UQQMGWMZHTUHRU-WDEREUQCSA-N 0 0 226.320 0.623 10 0 BCAERN C[C@H](NC(=O)N1CCOCC1)[C@@H]1CCCO1 ZINC000071876748 387122985 /nfs/dbraw/zinc/12/29/85/387122985.db2.gz BTHPWXIQKXZOPW-UWVGGRQHSA-N 0 0 228.292 0.596 10 0 BCAERN Cc1nnc(NC[C@H](O)C(F)(F)F)nc1C ZINC000228879910 387126338 /nfs/dbraw/zinc/12/63/38/387126338.db2.gz TZHYFAXXVAOWTJ-LURJTMIESA-N 0 0 236.197 0.824 10 0 BCAERN Nc1c(F)ncnc1NC1CSC1 ZINC000575585743 387143740 /nfs/dbraw/zinc/14/37/40/387143740.db2.gz MMGWFBXOCFLLFW-UHFFFAOYSA-N 0 0 200.242 0.725 10 0 BCAERN OC[C@H](O)CSCCO[C@@H]1CCCCO1 ZINC000193422307 387147447 /nfs/dbraw/zinc/14/74/47/387147447.db2.gz XEPAPIIVSDXJGM-VHSXEESVSA-N 0 0 236.333 0.616 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)OC1CCC1 ZINC000393307556 387154698 /nfs/dbraw/zinc/15/46/98/387154698.db2.gz ABVSAIHDMIZVFR-IONNQARKSA-N 0 0 226.276 0.932 10 0 BCAERN CCCCS(=O)(=O)N1[C@@H]2CCCO[C@@H]21 ZINC000536950369 387162504 /nfs/dbraw/zinc/16/25/04/387162504.db2.gz JRRORGLVLDBABA-ZDGBYWQASA-N 0 0 219.306 0.937 10 0 BCAERN c1nc2c(c(N3CCOCC3)n1)CCN2 ZINC000536952096 387163994 /nfs/dbraw/zinc/16/39/94/387163994.db2.gz ATGRYTIHDSXDSF-UHFFFAOYSA-N 0 0 206.249 0.281 10 0 BCAERN CCc1noc(CC2(O)CCOCC2)n1 ZINC000536952778 387165261 /nfs/dbraw/zinc/16/52/61/387165261.db2.gz FBONMZNIHMEOKX-UHFFFAOYSA-N 0 0 212.249 0.716 10 0 BCAERN Cn1nccc1[C@@H]1CNC(=O)C12CCC2 ZINC000536953827 387166524 /nfs/dbraw/zinc/16/65/24/387166524.db2.gz KPHYIXFJUDYRCL-QMMMGPOBSA-N 0 0 205.261 0.804 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000187094528 387169882 /nfs/dbraw/zinc/16/98/82/387169882.db2.gz NSDWWJUSBOWSBL-OPRDCNLKSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H](NC(=O)NCCC(N)=O)c1cccs1 ZINC000193186024 387170263 /nfs/dbraw/zinc/17/02/63/387170263.db2.gz BSVBKMLHWFZBQC-ZETCQYMHSA-N 0 0 241.316 0.984 10 0 BCAERN Cn1nc(Br)c(N)cc1=O ZINC000575440684 387134902 /nfs/dbraw/zinc/13/49/02/387134902.db2.gz MFFUJYKGBKVOKK-UHFFFAOYSA-N 0 0 204.027 0.125 10 0 BCAERN Cc1c(Cl)ncnc1N[C@H]1COC[C@H]1O ZINC000306499359 387219814 /nfs/dbraw/zinc/21/98/14/387219814.db2.gz JFTBZNYMHDXGCZ-NKWVEPMBSA-N 0 0 229.667 0.610 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000230159452 387239134 /nfs/dbraw/zinc/23/91/34/387239134.db2.gz QTGSZDDQVWRQNP-RYUDHWBXSA-N 0 0 240.347 0.559 10 0 BCAERN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(C)(C)O ZINC000230106833 387251735 /nfs/dbraw/zinc/25/17/35/387251735.db2.gz NSGCYECRCUNKNE-VHSXEESVSA-N 0 0 226.320 0.452 10 0 BCAERN Cn1cc(C[N@@H+]2CCC[C@H]2CCCO)nn1 ZINC000230351051 387263810 /nfs/dbraw/zinc/26/38/10/387263810.db2.gz XXZJWETXPZNVAF-NSHDSACASA-N 0 0 224.308 0.552 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000120836777 387276367 /nfs/dbraw/zinc/27/63/67/387276367.db2.gz NDMGJPPHOWXSEV-GUBZILKMSA-N 0 0 243.303 0.821 10 0 BCAERN CCCCOC(=O)CN1CCCNC(=O)[C@H]1C ZINC000189267637 387278751 /nfs/dbraw/zinc/27/87/51/387278751.db2.gz FOZHAFBTVGZOFT-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCC(=O)N[C@@H]1C)C1CC1 ZINC000392850970 387294076 /nfs/dbraw/zinc/29/40/76/387294076.db2.gz FDDKRBBKRLVEBD-BCMRRPTOSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@@]1(C)CCC(=O)NC1 ZINC000368535487 387296725 /nfs/dbraw/zinc/29/67/25/387296725.db2.gz WZRUTFCPFGELQG-SBMIAAHKSA-N 0 0 240.303 0.196 10 0 BCAERN CC(C)[C@H]1C[C@@H](NC(=S)NN)CO1 ZINC000575502333 387356239 /nfs/dbraw/zinc/35/62/39/387356239.db2.gz VTBLNVQXLUDYTL-RNFRBKRXSA-N 0 0 203.311 0.138 10 0 BCAERN Cn1nc(Br)cc1[C@@H]1CNC(=O)C1 ZINC000575502089 387356391 /nfs/dbraw/zinc/35/63/91/387356391.db2.gz MVYMFXIEQWRJQZ-YFKPBYRVSA-N 0 0 244.092 0.786 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)CC(F)F ZINC000648473585 387365040 /nfs/dbraw/zinc/36/50/40/387365040.db2.gz CNSWUZLVAOSVOK-RQJHMYQMSA-N 0 0 234.246 0.530 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]2C[C@H]21)[C@H]1CCC(=O)NC1 ZINC000648601449 387373910 /nfs/dbraw/zinc/37/39/10/387373910.db2.gz RTDCZIFJWDGKKT-UKKRHICBSA-N 0 0 236.315 0.817 10 0 BCAERN C[C@H]1C[C@H](C(=O)NCC2CC(O)C2)CO1 ZINC000162206016 387326216 /nfs/dbraw/zinc/32/62/16/387326216.db2.gz OMGQMDAKLVAAKH-FMLYDFSMSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@]1(C(F)F)CN(C(N)=S)CCO1 ZINC000575521803 387441476 /nfs/dbraw/zinc/44/14/76/387441476.db2.gz LMKJTZTVBOPKCP-ZETCQYMHSA-N 0 0 210.249 0.586 10 0 BCAERN C[C@H](C(=O)OC(C)(C)C)N1C[C@@H](O)C[C@@H]1CO ZINC000355176238 387494420 /nfs/dbraw/zinc/49/44/20/387494420.db2.gz LZGRQSGMUHXXIR-BBBLOLIVSA-N 0 0 245.319 0.144 10 0 BCAERN O=C1NC(=O)C(=C2CCS(=O)(=O)CC2)S1 ZINC000584623654 387502550 /nfs/dbraw/zinc/50/25/50/387502550.db2.gz ZBQAEWONSZJBFE-UHFFFAOYSA-N 0 0 247.297 0.432 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H](O)CC[C@H]1C ZINC000422003117 387526085 /nfs/dbraw/zinc/52/60/85/387526085.db2.gz IPDVFASDXFRINY-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@H]1CCC(=O)N(C)C1 ZINC000122164502 387486679 /nfs/dbraw/zinc/48/66/79/387486679.db2.gz XWFHQTQFMBFCFB-UWVGGRQHSA-N 0 0 241.335 0.951 10 0 BCAERN C[C@H](C(=O)OC(C)(C)C)N1C[C@H](O)C[C@@H]1CO ZINC000355176241 387489576 /nfs/dbraw/zinc/48/95/76/387489576.db2.gz LZGRQSGMUHXXIR-OPRDCNLKSA-N 0 0 245.319 0.144 10 0 BCAERN NS(=O)(=O)C[C@H]1C[C@@H]2[C@H](C1)C2(F)F ZINC000575541092 387585277 /nfs/dbraw/zinc/58/52/77/387585277.db2.gz LOSGNACVEAGYIH-FPFOFBBKSA-N 0 0 211.233 0.566 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@@H]1CCCSC1 ZINC000306346147 387592190 /nfs/dbraw/zinc/59/21/90/387592190.db2.gz ASKSGWRSVOICKD-PHDIDXHHSA-N 0 0 216.331 0.914 10 0 BCAERN CNS(=O)(=O)c1ccc(N(C)C)c(N)c1 ZINC000035339656 387597460 /nfs/dbraw/zinc/59/74/60/387597460.db2.gz WSLMCPFAPFZVIY-UHFFFAOYSA-N 0 0 229.305 0.243 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2cccnn2)C1 ZINC000527531369 387602254 /nfs/dbraw/zinc/60/22/54/387602254.db2.gz BPCDXHHMGUEXBL-IUCAKERBSA-N 0 0 221.260 0.320 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)C1CCCCC1 ZINC000042140676 387620853 /nfs/dbraw/zinc/62/08/53/387620853.db2.gz JOGHTGPABPGCLU-MRVPVSSYSA-N 0 0 227.308 0.834 10 0 BCAERN CSCC[C@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000124592512 387623600 /nfs/dbraw/zinc/62/36/00/387623600.db2.gz VPSBYWAFWGADLW-IUCAKERBSA-N 0 0 244.360 0.723 10 0 BCAERN Cc1cnccc1C(=O)N1CCO[C@@H](CO)C1 ZINC000305669308 387625671 /nfs/dbraw/zinc/62/56/71/387625671.db2.gz LSIDARXUYFPDOL-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N1CCCC1)[C@H]1CCCO1 ZINC000035735902 387552352 /nfs/dbraw/zinc/55/23/52/387552352.db2.gz CWVGONCBXZHCOP-GHMZBOCLSA-N 0 0 226.320 0.766 10 0 BCAERN NNC(=S)NCc1ccc(Cl)o1 ZINC000575533030 387554008 /nfs/dbraw/zinc/55/40/08/387554008.db2.gz ZPCOOMZKZZDDQA-UHFFFAOYSA-N 0 0 205.670 0.771 10 0 BCAERN C[C@H]1CC[C@H](N2CNCC2=O)CS1 ZINC000575535066 387575702 /nfs/dbraw/zinc/57/57/02/387575702.db2.gz PVCCZRKBLHJOFO-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN Cn1ncc(C(=O)NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000284359415 387576196 /nfs/dbraw/zinc/57/61/96/387576196.db2.gz NQJMGQNRCKWTLG-WPRPVWTQSA-N 0 0 238.291 0.096 10 0 BCAERN Cn1ncc(C(=O)NC[C@H]2CCCC[C@H]2O)n1 ZINC000284359408 387577113 /nfs/dbraw/zinc/57/71/13/387577113.db2.gz NQJMGQNRCKWTLG-PSASIEDQSA-N 0 0 238.291 0.096 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)C1(O)CCCC1 ZINC000305725174 387638168 /nfs/dbraw/zinc/63/81/68/387638168.db2.gz QZUBXVMTDNDPGD-BDAKNGLRSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@H]1CC[C@@H](NS(N)(=O)=O)CS1 ZINC000575547646 387641451 /nfs/dbraw/zinc/64/14/51/387641451.db2.gz OQBHQBIBWYITPZ-NTSWFWBYSA-N 0 0 210.324 0.064 10 0 BCAERN CC[C@H]1N[C@@H](C)N(C2CSC2)C1=O ZINC000575550097 387641503 /nfs/dbraw/zinc/64/15/03/387641503.db2.gz OJVJRMBXVBGOQX-HTRCEHHLSA-N 0 0 200.307 0.658 10 0 BCAERN CN([C@H]1CCCSCC1)S(N)(=O)=O ZINC000575547807 387641959 /nfs/dbraw/zinc/64/19/59/387641959.db2.gz YUAASZSPMBHZPL-ZETCQYMHSA-N 0 0 224.351 0.407 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2n[nH]cc2C)C1 ZINC000356331583 387645412 /nfs/dbraw/zinc/64/54/12/387645412.db2.gz FCJSSCIOXYLUTF-ZJUUUORDSA-N 0 0 225.292 0.300 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2n[nH]cc2C)C1 ZINC000356331580 387646677 /nfs/dbraw/zinc/64/66/77/387646677.db2.gz FCJSSCIOXYLUTF-UWVGGRQHSA-N 0 0 225.292 0.300 10 0 BCAERN O=C([O-])CC[NH2+]CCN1CCCCC1 ZINC000035386965 387655052 /nfs/dbraw/zinc/65/50/52/387655052.db2.gz MSNZJNRFMWOKOW-UHFFFAOYSA-N 0 0 200.282 0.537 10 0 BCAERN NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000006257767 387703310 /nfs/dbraw/zinc/70/33/10/387703310.db2.gz MCFRSWXOQOTMNP-UHFFFAOYSA-N 0 0 208.246 0.512 10 0 BCAERN COC(=O)C1(C(=O)N[C@@H](C)[C@H]2CCCO2)CC1 ZINC000127775470 387726377 /nfs/dbraw/zinc/72/63/77/387726377.db2.gz BMBAPOHUISZMSM-DTWKUNHWSA-N 0 0 241.287 0.623 10 0 BCAERN CC[C@H](C)NC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000441207312 387737073 /nfs/dbraw/zinc/73/70/73/387737073.db2.gz LMBOPNITJIOMDH-XHNCKOQMSA-N 0 0 227.308 0.751 10 0 BCAERN CC[C@@H](CCO)CNC(=O)[C@H](C)COC ZINC000129061228 387762046 /nfs/dbraw/zinc/76/20/46/387762046.db2.gz CCXFQLXBDVNSDG-ZJUUUORDSA-N 0 0 217.309 0.794 10 0 BCAERN Cc1cncc(N[C@H]2CC[S@](=O)C2)n1 ZINC000306355448 387762740 /nfs/dbraw/zinc/76/27/40/387762740.db2.gz CFLBNDMGKRKPCS-RTHLEPHNSA-N 0 0 211.290 0.718 10 0 BCAERN Cc1cnn(CCNc2ccnc(C(N)=O)c2)c1 ZINC000132151360 387789993 /nfs/dbraw/zinc/78/99/93/387789993.db2.gz HPECINOOVNOVLP-UHFFFAOYSA-N 0 0 245.286 0.798 10 0 BCAERN Cc1nc(C(F)(F)F)ncc1C(N)=O ZINC000575623923 387813666 /nfs/dbraw/zinc/81/36/66/387813666.db2.gz AEHDRHIZUFJPGJ-UHFFFAOYSA-N 0 0 205.139 0.903 10 0 BCAERN CC[C@H](CCO)CNC(=O)[C@H](C)COC ZINC000129061435 387761465 /nfs/dbraw/zinc/76/14/65/387761465.db2.gz CCXFQLXBDVNSDG-NXEZZACHSA-N 0 0 217.309 0.794 10 0 BCAERN COC(=O)c1cc(O)cc([N+](=O)[O-])c1N ZINC000575638690 387832204 /nfs/dbraw/zinc/83/22/04/387832204.db2.gz FRVBESCRZMRJRC-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)c(N)c1 ZINC000575637527 387833015 /nfs/dbraw/zinc/83/30/15/387833015.db2.gz CELKCGBMHBIIIH-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)c1c(N)cc(OC)cc1[N+](=O)[O-] ZINC000575638855 387834561 /nfs/dbraw/zinc/83/45/61/387834561.db2.gz DQFDSMYQYWRXMB-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(N)cc([N+](=O)[O-])c1OC ZINC000575640910 387839292 /nfs/dbraw/zinc/83/92/92/387839292.db2.gz QYZXAKRWBUQYDK-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc(OC)cc(O)c1N ZINC000575640917 387839376 /nfs/dbraw/zinc/83/93/76/387839376.db2.gz ZPEUICQRFVWNFP-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1c(OC)ccc(N)c1[N+](=O)[O-] ZINC000575640717 387840113 /nfs/dbraw/zinc/84/01/13/387840113.db2.gz ODZLKTGEFCMDAZ-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)c([N+](=O)[O-])c1 ZINC000575639849 387840887 /nfs/dbraw/zinc/84/08/87/387840887.db2.gz LDQQJZUGRJWCDZ-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)c1c(OC)c(N)ccc1[N+](=O)[O-] ZINC000575641804 387844359 /nfs/dbraw/zinc/84/43/59/387844359.db2.gz XIUHYGMYFWJACO-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1c(N)ccc(O)c1[N+](=O)[O-] ZINC000575641913 387846124 /nfs/dbraw/zinc/84/61/24/387846124.db2.gz XNSVZCRWRNQLPC-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)c(O)c1 ZINC000575641956 387846582 /nfs/dbraw/zinc/84/65/82/387846582.db2.gz YNPPEIRQMMQDKG-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1ccc([N+](=O)[O-])c(N)c1O ZINC000575641375 387847301 /nfs/dbraw/zinc/84/73/01/387847301.db2.gz RWGABWWMXONBBF-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN CNS(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000062521609 387853255 /nfs/dbraw/zinc/85/32/55/387853255.db2.gz CQAYFNFLLXKGJM-IUCAKERBSA-N 0 0 234.321 0.094 10 0 BCAERN CNS(=O)(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000062521613 387854104 /nfs/dbraw/zinc/85/41/04/387854104.db2.gz CQAYFNFLLXKGJM-DTWKUNHWSA-N 0 0 234.321 0.094 10 0 BCAERN CCOc1cc(C#N)c(C(N)=O)c(C=O)c1 ZINC000575643823 387868408 /nfs/dbraw/zinc/86/84/08/387868408.db2.gz JCFLXLXUAGKPAU-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN Cc1cc(C)c(S(N)(=O)=O)cc1N ZINC000037637127 177870790 /nfs/dbraw/zinc/87/07/90/177870790.db2.gz GPIQHWCQXKCSEH-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2nc(C)ns2)C1 ZINC000375264553 387817821 /nfs/dbraw/zinc/81/78/21/387817821.db2.gz AYOACWSIFFYRNU-JGVFFNPUSA-N 0 0 229.305 0.433 10 0 BCAERN O=C(NC[C@@H]1CC[NH2+]C1)c1ccc(F)cc1[O-] ZINC000236575087 387896906 /nfs/dbraw/zinc/89/69/06/387896906.db2.gz CRXHKIOAXIRJFQ-MRVPVSSYSA-N 0 0 238.262 0.871 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077207553 387898028 /nfs/dbraw/zinc/89/80/28/387898028.db2.gz OVECKRWYYBCTOY-ONGXEEELSA-N 0 0 237.303 0.999 10 0 BCAERN Cc1cc(C)c(S(C)(=O)=O)c(N)n1 ZINC000082383201 177870147 /nfs/dbraw/zinc/87/01/47/177870147.db2.gz LRSYXJXEKVBCKF-UHFFFAOYSA-N 0 0 200.263 0.684 10 0 BCAERN COc1cc([N+](=O)[O-])c(CO)cc1C#N ZINC000575645991 387877579 /nfs/dbraw/zinc/87/75/79/387877579.db2.gz GWBGOWXBTDXDAX-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CCOc1c(C#N)cc([N+](=O)[O-])cc1C(N)=O ZINC000575651100 387886655 /nfs/dbraw/zinc/88/66/55/387886655.db2.gz WCQICNGIWHDQIG-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN COc1cc(C#N)c([N+](=O)[O-])cc1CO ZINC000575649298 387887090 /nfs/dbraw/zinc/88/70/90/387887090.db2.gz RABIWCCYGPQIAN-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CCOc1cc([N+](=O)[O-])c(C(N)=O)cc1C#N ZINC000575649176 387887109 /nfs/dbraw/zinc/88/71/09/387887109.db2.gz OVOHUIKYWVWCMO-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CC(C)OCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000194620603 387888232 /nfs/dbraw/zinc/88/82/32/387888232.db2.gz BRQGWINIHSUXEO-LLVKDONJSA-N 0 0 244.335 0.248 10 0 BCAERN CCOc1cc(C(N)=O)c(C#N)c([N+](=O)[O-])c1 ZINC000575650292 387889431 /nfs/dbraw/zinc/88/94/31/387889431.db2.gz UAVNCAIMJSIXPS-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN COC(=O)CN1CCC(c2ccnn2C)CC1 ZINC000195513249 387921724 /nfs/dbraw/zinc/92/17/24/387921724.db2.gz GRSSCYLPBUDEGH-UHFFFAOYSA-N 0 0 237.303 0.773 10 0 BCAERN CCc1nnc(CN2C[C@@H](F)C[C@@H]2CO)o1 ZINC000444765096 387924859 /nfs/dbraw/zinc/92/48/59/387924859.db2.gz IENIPLDDHXNUEG-JGVFFNPUSA-N 0 0 229.255 0.537 10 0 BCAERN COC(=O)N[C@H](C)N1C(=O)c2ccccc2C1=O ZINC000053994496 387975744 /nfs/dbraw/zinc/97/57/44/387975744.db2.gz XBCNIFSHNUFCPQ-ZETCQYMHSA-N 0 0 248.238 0.985 10 0 BCAERN c1nc2n(n1)C[C@H](Nc1cccnn1)CC2 ZINC000309671287 388011092 /nfs/dbraw/zinc/01/10/92/388011092.db2.gz JXIPHULTQIPSDU-MRVPVSSYSA-N 0 0 216.248 0.495 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000246084829 388006766 /nfs/dbraw/zinc/00/67/66/388006766.db2.gz IDQYDAWZPOOMJE-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)O[C@H](C)C2)n1C ZINC000195006749 388082314 /nfs/dbraw/zinc/08/23/14/388082314.db2.gz WSQFYPZGBZMPFE-NXEZZACHSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@@H](NC(=O)CCn1cncn1)C1CC1 ZINC000055541513 388089802 /nfs/dbraw/zinc/08/98/02/388089802.db2.gz KCKPJBBYTTYPJA-MRVPVSSYSA-N 0 0 208.265 0.583 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000130524108 388091609 /nfs/dbraw/zinc/09/16/09/388091609.db2.gz TZSMEWHARAYQRS-ZJUUUORDSA-N 0 0 243.303 0.966 10 0 BCAERN CCCN(CCO)Cc1nnnn1C(C)C ZINC000195076480 388097033 /nfs/dbraw/zinc/09/70/33/388097033.db2.gz YJXUYGXSRDLVDG-UHFFFAOYSA-N 0 0 227.312 0.458 10 0 BCAERN CCn1c(C)nnc1CN1C[C@@H](O)CC[C@@H]1C ZINC000646142267 388155903 /nfs/dbraw/zinc/15/59/03/388155903.db2.gz CWBWABMCBMANST-ONGXEEELSA-N 0 0 238.335 0.952 10 0 BCAERN C[C@@H](O)C[C@H](C)NC(=O)[C@H]1CCCO1 ZINC000164044785 388138065 /nfs/dbraw/zinc/13/80/65/388138065.db2.gz JEHQILDADPQVFS-DJLDLDEBSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1cnc([C@@H](C)NCCn2cncn2)o1 ZINC000336662501 388260801 /nfs/dbraw/zinc/26/08/01/388260801.db2.gz OLLNYOJKPDZTHX-SECBINFHSA-N 0 0 221.264 0.925 10 0 BCAERN CC(C)(C)OCCNC(=O)[C@H]1CNC(=O)C1 ZINC000308568535 388362228 /nfs/dbraw/zinc/36/22/28/388362228.db2.gz WETIRROXOKWWEW-MRVPVSSYSA-N 0 0 228.292 0.054 10 0 BCAERN C[C@@H]1COCC[C@H]1C(=O)c1cnn(C)n1 ZINC000306673737 388386328 /nfs/dbraw/zinc/38/63/28/388386328.db2.gz OILAOLGDCDAHGB-HTQZYQBOSA-N 0 0 209.249 0.670 10 0 BCAERN Cc1ccnc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000294151447 388394725 /nfs/dbraw/zinc/39/47/25/388394725.db2.gz OSLDGMJAJQBYOP-VIFPVBQESA-N 0 0 233.271 0.142 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCO[C@@H]2C)C1 ZINC000375507108 388401955 /nfs/dbraw/zinc/40/19/55/388401955.db2.gz UUXAYHVTMOWNKI-YTWAJWBKSA-N 0 0 243.303 0.020 10 0 BCAERN CC[C@H](C(=O)N[C@H]1C[C@@H]1C)N1CCCC1=O ZINC000175961075 388448425 /nfs/dbraw/zinc/44/84/25/388448425.db2.gz JISNFTZQHRQQFH-LPEHRKFASA-N 0 0 224.304 0.912 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CC[C@H](C2CC2)C1 ZINC000336498548 388457392 /nfs/dbraw/zinc/45/73/92/388457392.db2.gz AGFYHQVFWRPTJW-UWVGGRQHSA-N 0 0 222.288 0.381 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C(C)(C)C ZINC000336551426 388458423 /nfs/dbraw/zinc/45/84/23/388458423.db2.gz KYKSDVPTSZCPSI-YUMQZZPRSA-N 0 0 212.293 0.816 10 0 BCAERN Cc1nocc1CN[C@@H]1CCCNC1=O ZINC000339212182 388481676 /nfs/dbraw/zinc/48/16/76/388481676.db2.gz BRQILCQWBUCPRJ-SECBINFHSA-N 0 0 209.249 0.351 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337796975 388473749 /nfs/dbraw/zinc/47/37/49/388473749.db2.gz WRHDYKUJAIDXIG-XKNYDFJKSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CCCS1 ZINC000337800741 388474405 /nfs/dbraw/zinc/47/44/05/388474405.db2.gz YRFFDPGNTMVUDN-YIZRAAEISA-N 0 0 242.344 0.665 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1Cc1ccn(C)n1 ZINC000295025846 388407437 /nfs/dbraw/zinc/40/74/37/388407437.db2.gz NPCCHTSJEUVDSY-KOLCDFICSA-N 0 0 209.293 0.765 10 0 BCAERN Cc1n[nH]c(C)c1CN1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000067841136 388407677 /nfs/dbraw/zinc/40/76/77/388407677.db2.gz DRKTXJSSSSJRPB-NSHDSACASA-N 0 0 238.291 0.014 10 0 BCAERN CNS(=O)(=O)c1cc(N)c(F)cc1Cl ZINC000040313722 388413791 /nfs/dbraw/zinc/41/37/91/388413791.db2.gz UCZIGJXUIGDWCO-UHFFFAOYSA-N 0 0 238.671 0.969 10 0 BCAERN Nc1nn(CCO)cc1Br ZINC000040516111 388420106 /nfs/dbraw/zinc/42/01/06/388420106.db2.gz RVFNDGLFGKTWOM-UHFFFAOYSA-N 0 0 206.043 0.220 10 0 BCAERN C[C@@H]1[C@@H](O)CCC[N@@H+]1CCc1cnn(C)c1 ZINC000296512367 388424302 /nfs/dbraw/zinc/42/43/02/388424302.db2.gz ZQWVJGFEEHILAT-PWSUYJOCSA-N 0 0 223.320 0.808 10 0 BCAERN CO[C@]1(C(=O)NCc2cscn2)CCOC1 ZINC000352469710 388537300 /nfs/dbraw/zinc/53/73/00/388537300.db2.gz NFGBGHQCIHUZIY-SNVBAGLBSA-N 0 0 242.300 0.565 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)CSC)CCOC1 ZINC000352967701 388541096 /nfs/dbraw/zinc/54/10/96/388541096.db2.gz YEBANEJAKNGFOX-PSASIEDQSA-N 0 0 233.333 0.660 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)OC(C)(C)C ZINC000079646652 388541803 /nfs/dbraw/zinc/54/18/03/388541803.db2.gz OEFCBLXGLAZEMS-ZCFIWIBFSA-N 0 0 202.254 0.727 10 0 BCAERN CC[C@H](O)CCNC(=O)[C@]1(OC)CCOC1 ZINC000353448583 388542367 /nfs/dbraw/zinc/54/23/67/388542367.db2.gz KOIKYKUGRJLZEH-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@@]1(C(=O)N2CCOC[C@@H]2C)CCOC1 ZINC000355317216 388546180 /nfs/dbraw/zinc/54/61/80/388546180.db2.gz PHILEUDIAMHISI-ONGXEEELSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CC[C@H]2C)CCOC1 ZINC000343909262 388503562 /nfs/dbraw/zinc/50/35/62/388503562.db2.gz BTAGKAFFDYJOBO-FXPVBKGRSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H](CNC(=O)[C@H]1CCC[C@H]1C)S(N)(=O)=O ZINC000345266425 388510761 /nfs/dbraw/zinc/51/07/61/388510761.db2.gz OAYUOVHLAXLJPO-HLTSFMKQSA-N 0 0 248.348 0.216 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000345295927 388511149 /nfs/dbraw/zinc/51/11/49/388511149.db2.gz FJAZIXMEKBBHEF-OUAUKWLOSA-N 0 0 245.319 0.267 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCOCC1 ZINC000135916233 388514417 /nfs/dbraw/zinc/51/44/17/388514417.db2.gz IRGQBLGCQKZRBL-WPRPVWTQSA-N 0 0 240.303 0.054 10 0 BCAERN CCC[C@H](C(=O)NCCCC(N)=O)[NH+](C)C ZINC000135963093 388516783 /nfs/dbraw/zinc/51/67/83/388516783.db2.gz OEXKXOQFMLUSMA-SECBINFHSA-N 0 0 229.324 0.098 10 0 BCAERN CCN(CC(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000348132339 388525697 /nfs/dbraw/zinc/52/56/97/388525697.db2.gz WKQVMULEHGRUAZ-LURJTMIESA-N 0 0 220.219 0.236 10 0 BCAERN CCN(CC)C(=O)NCCCC(=O)OC ZINC000079202177 388526905 /nfs/dbraw/zinc/52/69/05/388526905.db2.gz BPFRBFNCGSWXIY-UHFFFAOYSA-N 0 0 216.281 0.991 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)C2CC2)CCOC1 ZINC000352309174 388535391 /nfs/dbraw/zinc/53/53/91/388535391.db2.gz RBFBYTLYUSFDTQ-KCJUWKMLSA-N 0 0 213.277 0.707 10 0 BCAERN CC(F)(F)CC(=O)N1CCO[C@H](CO)C1 ZINC000328275942 388589052 /nfs/dbraw/zinc/58/90/52/388589052.db2.gz QTQTVNVUIPIXGD-ZETCQYMHSA-N 0 0 223.219 0.251 10 0 BCAERN Nc1nc(C(=O)Nc2nccs2)n[nH]1 ZINC000055163856 388596348 /nfs/dbraw/zinc/59/63/48/388596348.db2.gz GPZYTTZFGVUZNS-UHFFFAOYSA-N 0 0 210.222 0.096 10 0 BCAERN C[C@H]1CC(F)(F)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000530013252 388604768 /nfs/dbraw/zinc/60/47/68/388604768.db2.gz MCCLGCDEVJWWRE-JGVFFNPUSA-N 0 0 246.257 0.769 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H](O)c1ccccc1 ZINC000530088047 388606640 /nfs/dbraw/zinc/60/66/40/388606640.db2.gz IESKMNOYWYFWIE-NHNAUAITSA-N 0 0 235.283 0.607 10 0 BCAERN Cc1cc(C)c2cc(C(N)=O)c(N)nc2n1 ZINC000075626411 388575208 /nfs/dbraw/zinc/57/52/08/388575208.db2.gz WVMRGBFWZXOBTM-UHFFFAOYSA-N 0 0 216.244 0.928 10 0 BCAERN CC(=O)c1c[nH]c2ccc(=O)[nH]c2c1=O ZINC000148397369 388671262 /nfs/dbraw/zinc/67/12/62/388671262.db2.gz WIVPUONDRNQPGW-UHFFFAOYSA-N 0 0 204.185 0.831 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCNC(=O)C[C@H]2C)O1 ZINC000648984391 388678849 /nfs/dbraw/zinc/67/88/49/388678849.db2.gz OVIYMGGJGUXMQF-OPRDCNLKSA-N 0 0 240.303 0.291 10 0 BCAERN CS(=O)(=O)CCNC1N=NC(=S)S1 ZINC000037750857 388631544 /nfs/dbraw/zinc/63/15/44/388631544.db2.gz IZQAGDOGKHOHPK-UHFFFAOYSA-N 0 0 239.347 0.283 10 0 BCAERN O=C(c1ccccc1)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403984547 388631964 /nfs/dbraw/zinc/63/19/64/388631964.db2.gz HATANQGXUNLPTM-CHWSQXEVSA-N 0 0 246.310 0.890 10 0 BCAERN CCCN1CCC[N@H+](CC(C)(C)O)CC1=O ZINC000189378325 388632086 /nfs/dbraw/zinc/63/20/86/388632086.db2.gz RCRZJRGQGISXSM-UHFFFAOYSA-N 0 0 228.336 0.702 10 0 BCAERN CCNC(=O)C(C)(C)CNC(=O)N[C@H]1C[C@@H]1C ZINC000125996654 388684866 /nfs/dbraw/zinc/68/48/66/388684866.db2.gz ICBNGERPBZQORB-IUCAKERBSA-N 0 0 241.335 0.856 10 0 BCAERN CSCC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246581257 388644030 /nfs/dbraw/zinc/64/40/30/388644030.db2.gz ABHSGALPUKIKJO-ZJUUUORDSA-N 0 0 246.376 0.263 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2CCC2)C[C@H]1C ZINC000246638434 388647258 /nfs/dbraw/zinc/64/72/58/388647258.db2.gz FMIKKVZFNSIDCZ-MNOVXSKESA-N 0 0 240.347 0.700 10 0 BCAERN CCCSCC(=O)N1CC(NC(C)=O)C1 ZINC000190449374 388650946 /nfs/dbraw/zinc/65/09/46/388650946.db2.gz FYWFNURVAPVNDF-UHFFFAOYSA-N 0 0 230.333 0.477 10 0 BCAERN CSCCC(=O)N1CC(NC(C)=O)C1 ZINC000190501466 388651702 /nfs/dbraw/zinc/65/17/02/388651702.db2.gz ZMOXIFPSHFKMGI-UHFFFAOYSA-N 0 0 216.306 0.086 10 0 BCAERN CCN(CCO)C(=O)[C@@H]1OCC[C@@H]1C ZINC000124169055 388661384 /nfs/dbraw/zinc/66/13/84/388661384.db2.gz VJAPPQFXRBIZEK-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN COCCOCCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000063286419 388661512 /nfs/dbraw/zinc/66/15/12/388661512.db2.gz KXSRUXUURZOGSZ-MNOVXSKESA-N 0 0 245.319 0.723 10 0 BCAERN CC(C)[C@H](O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000227049898 388738556 /nfs/dbraw/zinc/73/85/56/388738556.db2.gz ODTVZBPJNUGVJL-IVZWLZJFSA-N 0 0 215.293 0.545 10 0 BCAERN O[C@H](c1ccns1)[C@@H]1COCCN1 ZINC000575453732 388751675 /nfs/dbraw/zinc/75/16/75/388751675.db2.gz KAUJDNKKXHFTGQ-XPUUQOCRSA-N 0 0 200.263 0.165 10 0 BCAERN COC[C@@H]1C[N@H+](CC(C)(C)O)C[C@H](C)O1 ZINC000251909731 388755459 /nfs/dbraw/zinc/75/54/59/388755459.db2.gz RPYSLIDTMQNHTC-UWVGGRQHSA-N 0 0 217.309 0.493 10 0 BCAERN CC[C@H](CCO)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225823138 388690886 /nfs/dbraw/zinc/69/08/86/388690886.db2.gz BUOQXXMOXYUBQV-HBNTYKKESA-N 0 0 229.320 0.936 10 0 BCAERN CCN1C(=O)C[C@H](CO)[C@@H]1c1cccnc1 ZINC000399795760 388702776 /nfs/dbraw/zinc/70/27/76/388702776.db2.gz SMQMOYAXAWTUKQ-PWSUYJOCSA-N 0 0 220.272 0.983 10 0 BCAERN CN(C)[S@@](C)(=O)=NC(=O)c1ccc(N)cc1 ZINC000521399042 388704379 /nfs/dbraw/zinc/70/43/79/388704379.db2.gz FCKJIPBWPMFHKG-INIZCTEOSA-N 0 0 241.316 0.983 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000126838087 388706144 /nfs/dbraw/zinc/70/61/44/388706144.db2.gz QMLPCYNZRBDITK-AXTSPUMRSA-N 0 0 247.360 0.640 10 0 BCAERN CC[C@](C)(O)C[N@@H+]1CCN(CCO)[C@@H](C)C1 ZINC000249341234 388718545 /nfs/dbraw/zinc/71/85/45/388718545.db2.gz IXFPWAOZQCEURN-RYUDHWBXSA-N 0 0 230.352 0.146 10 0 BCAERN Cc1cnn(CCNC(=O)C(F)F)c1 ZINC000226403976 388718614 /nfs/dbraw/zinc/71/86/14/388718614.db2.gz AVKHWSPEJDVMCN-UHFFFAOYSA-N 0 0 203.192 0.573 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCN(C)C(=O)[C@H]2C)O1 ZINC000249465058 388722494 /nfs/dbraw/zinc/72/24/94/388722494.db2.gz QHBVXXRSVWOLLG-BBBLOLIVSA-N 0 0 240.303 0.243 10 0 BCAERN C[C@H](NC(=O)NCCCCO)[C@@H]1CCCO1 ZINC000194259778 388727899 /nfs/dbraw/zinc/72/78/99/388727899.db2.gz WFOPMPUCBGLIFP-UWVGGRQHSA-N 0 0 230.308 0.626 10 0 BCAERN C[C@@H](NC(=O)NCCCCO)[C@H]1CCCO1 ZINC000194259824 388728011 /nfs/dbraw/zinc/72/80/11/388728011.db2.gz WFOPMPUCBGLIFP-NXEZZACHSA-N 0 0 230.308 0.626 10 0 BCAERN CS[C@@H](CO)[C@@H](C)NC(=O)[C@H]1CCCO1 ZINC000229824671 388800912 /nfs/dbraw/zinc/80/09/12/388800912.db2.gz AOPJKCYVUWSPMU-HLTSFMKQSA-N 0 0 233.333 0.394 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc(O)cc1O ZINC000091423418 388763059 /nfs/dbraw/zinc/76/30/59/388763059.db2.gz ORAGLOQOWKEWNE-UHFFFAOYSA-N 0 0 237.255 0.599 10 0 BCAERN CN(C)c1cc(C(=O)NCC2CC(O)C2)ccn1 ZINC000091525946 388765003 /nfs/dbraw/zinc/76/50/03/388765003.db2.gz ATWIGYPINZWEIR-UHFFFAOYSA-N 0 0 249.314 0.648 10 0 BCAERN C[C@H](NC(=O)N[C@H]1CCOC1)[C@@H]1CCCO1 ZINC000228139918 388770890 /nfs/dbraw/zinc/77/08/90/388770890.db2.gz GIWQFBNIZFIKRA-GUBZILKMSA-N 0 0 228.292 0.642 10 0 BCAERN OC1CN(c2nc(F)ncc2Br)C1 ZINC000575455597 388782758 /nfs/dbraw/zinc/78/27/58/388782758.db2.gz MYNVMVCIGUVRMD-UHFFFAOYSA-N 0 0 248.055 0.559 10 0 BCAERN Cn1nnnc1-c1cnc(Br)cn1 ZINC000575456229 388786563 /nfs/dbraw/zinc/78/65/63/388786563.db2.gz KFQYQPVKTHSPEQ-UHFFFAOYSA-N 0 0 241.052 0.430 10 0 BCAERN O=c1[nH]ccn1C[C@@]1(O)CCSC1 ZINC000575456603 388786927 /nfs/dbraw/zinc/78/69/27/388786927.db2.gz ZTLSEOIBQHDBHS-QMMMGPOBSA-N 0 0 200.263 0.457 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCc1nc[nH]n1 ZINC000230170702 388819704 /nfs/dbraw/zinc/81/97/04/388819704.db2.gz ALEWGUXNPJABFM-HTQZYQBOSA-N 0 0 208.265 0.857 10 0 BCAERN Cn1nc(Br)cc1[C@H]1CC(=O)N1 ZINC000575464681 388832181 /nfs/dbraw/zinc/83/21/81/388832181.db2.gz ZIPPBKWJCSQFMJ-SCSAIBSYSA-N 0 0 230.065 0.744 10 0 BCAERN Cn1ncc(N[C@H]2CNOC2)c1Br ZINC000575464672 388832500 /nfs/dbraw/zinc/83/25/00/388832500.db2.gz YGJHRRCVCJQGBQ-YFKPBYRVSA-N 0 0 247.096 0.498 10 0 BCAERN Cn1c(Cl)ncc1[C@@H]1COC[C@H]1O ZINC000575464528 388833409 /nfs/dbraw/zinc/83/34/09/388833409.db2.gz MWDJIUZKLQKJMQ-CAHLUQPWSA-N 0 0 202.641 0.548 10 0 BCAERN Cn1nc(Br)cc1[C@H](N)C[NH3+] ZINC000575465739 388835921 /nfs/dbraw/zinc/83/59/21/388835921.db2.gz NHOFSKRVNKRKEN-SCSAIBSYSA-N 0 0 219.086 0.141 10 0 BCAERN Cn1ccnc1-n1ncc(Br)c1N ZINC000575465777 388836516 /nfs/dbraw/zinc/83/65/16/388836516.db2.gz VXWCVGVOSBGGPM-UHFFFAOYSA-N 0 0 242.080 0.951 10 0 BCAERN O[C@H](c1ccns1)[C@@H]1C[NH2+]CCS1 ZINC000575468765 388841951 /nfs/dbraw/zinc/84/19/51/388841951.db2.gz FICPVQHDJPMKFX-JGVFFNPUSA-N 0 0 216.331 0.882 10 0 BCAERN Cn1ncc(N[C@H]2CNOC2)c1Cl ZINC000575472099 388850236 /nfs/dbraw/zinc/85/02/36/388850236.db2.gz QHOPTYBTYLEZNP-YFKPBYRVSA-N 0 0 202.645 0.389 10 0 BCAERN Nc1n[nH]c(SCCC2OCCCO2)n1 ZINC000267901266 389001622 /nfs/dbraw/zinc/00/16/22/389001622.db2.gz YPHJDNHLNYOYOW-UHFFFAOYSA-N 0 0 230.293 0.632 10 0 BCAERN O=CN1CCN(c2ccc(Cl)nn2)CC1 ZINC000038867989 132346495 /nfs/dbraw/zinc/34/64/95/132346495.db2.gz INSFEQYMELLQKX-UHFFFAOYSA-N 0 0 226.667 0.408 10 0 BCAERN CCN(C)C(=O)N1CC[C@@H](O)C1(C)C ZINC000306547283 169681767 /nfs/dbraw/zinc/68/17/67/169681767.db2.gz FDRGFNNRMIBJGU-MRVPVSSYSA-N 0 0 200.282 0.903 10 0 BCAERN CC[C@@H]1NN(C(C)=O)[C@H](CC)NN1C(C)=O ZINC000039102796 171151048 /nfs/dbraw/zinc/15/10/48/171151048.db2.gz RGNHZXSMKJRWJH-NXEZZACHSA-N 0 0 228.296 0.178 10 0 BCAERN CO[C@]1(C(=O)NCCC[C@@H](C)O)CCOC1 ZINC000402120041 533359293 /nfs/dbraw/zinc/35/92/93/533359293.db2.gz GOFPNRVIAKPGFO-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@]1(C(=O)N(C)CCCCCO)CCOC1 ZINC000402393686 533359485 /nfs/dbraw/zinc/35/94/85/533359485.db2.gz WNLPXLYULCMGDH-GFCCVEGCSA-N 0 0 245.319 0.413 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CS[C@@H](C)C2)CCOC1 ZINC000401814000 533360520 /nfs/dbraw/zinc/36/05/20/533360520.db2.gz VTOCPUVXUFUGMN-ATZCPNFKSA-N 0 0 245.344 0.802 10 0 BCAERN CSCC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000306939489 533517533 /nfs/dbraw/zinc/51/75/33/533517533.db2.gz GWFRGZZEXAMICP-JGVFFNPUSA-N 0 0 203.307 0.721 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)C[C@@H]2CCCO2)C1 ZINC000401863413 533665747 /nfs/dbraw/zinc/66/57/47/533665747.db2.gz BBBQPAJKPXHJPP-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)C[C@H]2CCCO2)C1 ZINC000401863404 533665870 /nfs/dbraw/zinc/66/58/70/533665870.db2.gz BBBQPAJKPXHJPP-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN OC[C@@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000267330056 132189428 /nfs/dbraw/zinc/18/94/28/132189428.db2.gz BQMQIZIGHUCAOF-QMMMGPOBSA-N 0 0 234.259 0.155 10 0 BCAERN C[C@H](C(N)=O)N1CCCc2c(N)cccc21 ZINC000058006357 132237512 /nfs/dbraw/zinc/23/75/12/132237512.db2.gz MQHOMYODZZFRAN-MRVPVSSYSA-N 0 0 219.288 0.895 10 0 BCAERN C[C@H]1COCCN1c1nc2n[nH]cc2c(=O)[nH]1 ZINC000329438116 132243855 /nfs/dbraw/zinc/24/38/55/132243855.db2.gz MHOAEASIGQCDQF-LURJTMIESA-N 0 0 235.247 0.284 10 0 BCAERN CN1c2ccccc2N2CC[NH2+]C[C@H]2C1=O ZINC000026158666 132293512 /nfs/dbraw/zinc/29/35/12/132293512.db2.gz MWDGGKGLVBCQQW-NSHDSACASA-N 0 0 217.272 0.441 10 0 BCAERN CN1c2ccccc2O[C@@H](CCO)C1=O ZINC000090729632 132311604 /nfs/dbraw/zinc/31/16/04/132311604.db2.gz FYKQIZZFKDQWFZ-JTQLQIEISA-N 0 0 207.229 0.793 10 0 BCAERN CC(C)C(=O)N1CCN(c2ccc(N)cn2)CC1 ZINC000011568698 132319416 /nfs/dbraw/zinc/31/94/16/132319416.db2.gz FTFQTDJEMIWGHY-UHFFFAOYSA-N 0 0 248.330 0.968 10 0 BCAERN C[C@@H]1Oc2cc(N)ccc2N(CCO)C1=O ZINC000011568844 132319763 /nfs/dbraw/zinc/31/97/63/132319763.db2.gz FOTCZJRPYTZLNW-ZETCQYMHSA-N 0 0 222.244 0.375 10 0 BCAERN CCN1CNS(=O)(=O)c2cnccc21 ZINC000013555623 132322005 /nfs/dbraw/zinc/32/20/05/132322005.db2.gz QAUSQKIKGJNUAS-UHFFFAOYSA-N 0 0 213.262 0.157 10 0 in-vitro BCAERN CC(=O)N1CCN(c2ncccc2N)CC1 ZINC000020317397 132331142 /nfs/dbraw/zinc/33/11/42/132331142.db2.gz QTZDPWCNAUJXIO-UHFFFAOYSA-N 0 0 220.276 0.332 10 0 BCAERN NC(=O)[C@@H]1CCCN(c2ccccc2CO)C1 ZINC000020434916 132331817 /nfs/dbraw/zinc/33/18/17/132331817.db2.gz GIGJWAJZPBRKOX-SNVBAGLBSA-N 0 0 234.299 0.881 10 0 BCAERN NC(=O)[C@H]1CCCN(c2ncccc2N)C1 ZINC000022222394 132332643 /nfs/dbraw/zinc/33/26/43/132332643.db2.gz WBLACHCCCBFXCP-QMMMGPOBSA-N 0 0 220.276 0.366 10 0 BCAERN CNc1cc(Cl)nc(N2CCN(C)CC2)n1 ZINC000029204885 132334213 /nfs/dbraw/zinc/33/42/13/132334213.db2.gz GCGYVXOJQSHMMW-UHFFFAOYSA-N 0 0 241.726 0.924 10 0 BCAERN C[C@H]1COCCN1c1cc2c(cc1N)CC(=O)N2 ZINC000035774242 132339088 /nfs/dbraw/zinc/33/90/88/132339088.db2.gz MOGDBBDNZNVFCO-QMMMGPOBSA-N 0 0 247.298 0.989 10 0 BCAERN NC(=O)C[C@H](N)C(=O)N1CCCc2ccccc21 ZINC000037623242 132344983 /nfs/dbraw/zinc/34/49/83/132344983.db2.gz AMALPJQMFWMPQX-JTQLQIEISA-N 0 0 247.298 0.169 10 0 BCAERN Cc1cc(C)c(C(=O)[O-])c(N2CCNC(=O)C2)[nH+]1 ZINC000037978342 132345812 /nfs/dbraw/zinc/34/58/12/132345812.db2.gz ZUOXKZYVHLKZEW-UHFFFAOYSA-N 0 0 249.270 0.333 10 0 BCAERN CC[C@H]1COCCN1c1ncc(N)cn1 ZINC000040455816 132347853 /nfs/dbraw/zinc/34/78/53/132347853.db2.gz IYPHKYREDAXACZ-VIFPVBQESA-N 0 0 208.265 0.674 10 0 BCAERN Nc1cnc(N2CCC[C@@H](CO)C2)nc1 ZINC000040455807 132347976 /nfs/dbraw/zinc/34/79/76/132347976.db2.gz LAMSLPWHDZQMPN-MRVPVSSYSA-N 0 0 208.265 0.268 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1c1ncc(N)cn1 ZINC000040455707 132348012 /nfs/dbraw/zinc/34/80/12/132348012.db2.gz JVMSULPYOQUMIK-SFYZADRCSA-N 0 0 208.265 0.672 10 0 BCAERN CCNc1ncnc(N2CCOCC2)c1N ZINC000040707220 132348316 /nfs/dbraw/zinc/34/83/16/132348316.db2.gz QRNJSMRQOFXHKW-UHFFFAOYSA-N 0 0 223.280 0.327 10 0 BCAERN CC1CCN(c2nc[nH]c(=O)c2N)CC1 ZINC000040733038 132348637 /nfs/dbraw/zinc/34/86/37/132348637.db2.gz CVKOLQZYUGQQTM-UHFFFAOYSA-N 0 0 208.265 0.588 10 0 BCAERN CC1(C)CN(c2ccc(N)c(C(N)=O)c2)CCO1 ZINC000041084031 132349421 /nfs/dbraw/zinc/34/94/21/132349421.db2.gz QIUVGCMXMZBAQQ-UHFFFAOYSA-N 0 0 249.314 0.983 10 0 BCAERN O=C([O-])c1cc(Cl)nc(N2CC[NH2+]CC2)c1 ZINC000042420161 132351527 /nfs/dbraw/zinc/35/15/27/132351527.db2.gz SMDKPMVWPOLARQ-UHFFFAOYSA-N 0 0 241.678 0.843 10 0 BCAERN CCO[C@@H]1CCCN(c2ccc(CO)nn2)C1 ZINC000042424492 132351802 /nfs/dbraw/zinc/35/18/02/132351802.db2.gz ALGNAWDLFIWCLC-LLVKDONJSA-N 0 0 237.303 0.974 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)CN1c1ccc(N)cn1 ZINC000042427789 132352019 /nfs/dbraw/zinc/35/20/19/132352019.db2.gz NHKXKIUOBQEQKA-RKDXNWHRSA-N 0 0 234.303 0.754 10 0 BCAERN [NH3+][C@@H]1CCCN(c2ccnc(C(=O)[O-])c2)C1 ZINC000042430255 132352048 /nfs/dbraw/zinc/35/20/48/132352048.db2.gz HPOUHLFOPAVKFT-MRVPVSSYSA-N 0 0 221.260 0.707 10 0 BCAERN OCc1cccnc1N1CCCC[C@@H]1CO ZINC000042432447 132352254 /nfs/dbraw/zinc/35/22/54/132352254.db2.gz YFUJDYVDJIFLQC-LLVKDONJSA-N 0 0 222.288 0.925 10 0 BCAERN COc1cccc(N2CC(=O)NC(=O)C2)c1 ZINC000049817691 132358119 /nfs/dbraw/zinc/35/81/19/132358119.db2.gz QCHHPFUTUOKKQM-UHFFFAOYSA-N 0 0 220.228 0.158 10 0 BCAERN C[C@H]1CCCN(c2cc(=O)nc(N)[nH]2)C1 ZINC000058825163 132368372 /nfs/dbraw/zinc/36/83/72/132368372.db2.gz SHAMWAVSAXWRSC-ZETCQYMHSA-N 0 0 208.265 0.588 10 0 BCAERN OCCNc1ccc(N2CCOCC2)cc1 ZINC000062996318 132388526 /nfs/dbraw/zinc/38/85/26/132388526.db2.gz FOMCRJQBOKYEEF-UHFFFAOYSA-N 0 0 222.288 0.927 10 0 BCAERN O=c1nc(N2CCCCC2)[nH]c2[nH]cc(O)c21 ZINC000072416096 132397498 /nfs/dbraw/zinc/39/74/98/132397498.db2.gz PCBQZJRUSLXSHI-UHFFFAOYSA-N 0 0 234.259 0.368 10 0 BCAERN NC(=O)C1CCN(c2cccnc2)CC1 ZINC000082041114 132412390 /nfs/dbraw/zinc/41/23/90/132412390.db2.gz ZSSGIBYGDDSLEJ-UHFFFAOYSA-N 0 0 205.261 0.783 10 0 BCAERN OC[C@H]1CN(c2ccnc(Cl)c2)CCO1 ZINC000229736010 132444346 /nfs/dbraw/zinc/44/43/46/132444346.db2.gz GRHYOQZXWXNCHH-SECBINFHSA-N 0 0 228.679 0.933 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)nc1 ZINC000156900453 133475497 /nfs/dbraw/zinc/47/54/97/133475497.db2.gz CGJZOEUADIEBOR-KWQFWETISA-N 0 0 235.287 0.555 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000157935060 133494252 /nfs/dbraw/zinc/49/42/52/133494252.db2.gz KORLCMMAHJUJIG-ZJUUUORDSA-N 0 0 224.304 0.627 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NC2CCC(O)CC2)O1 ZINC000087908493 133541047 /nfs/dbraw/zinc/54/10/47/133541047.db2.gz YTPNBXTUDUZQIH-PMUOWJKOSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)[C@H]1CCCOC1 ZINC000336005779 134048889 /nfs/dbraw/zinc/04/88/89/134048889.db2.gz VJTQCVKFFAPXPD-UWVGGRQHSA-N 0 0 233.333 0.980 10 0 BCAERN O=C([C@@H]1Cc2ccccc21)N1CCO[C@@H](CO)C1 ZINC000168360294 134197749 /nfs/dbraw/zinc/19/77/49/134197749.db2.gz BEMBQCVPCLXXDG-DGCLKSJQSA-N 0 0 247.294 0.546 10 0 BCAERN O=C([C@H]1Cc2ccccc21)N1CCO[C@@H](CO)C1 ZINC000168360208 134197769 /nfs/dbraw/zinc/19/77/69/134197769.db2.gz BEMBQCVPCLXXDG-YPMHNXCESA-N 0 0 247.294 0.546 10 0 BCAERN O=C(NC1CCC1)N1CCCS(=O)(=O)CC1 ZINC000218220649 134252721 /nfs/dbraw/zinc/25/27/21/134252721.db2.gz FIPQNHFZDNPRLS-UHFFFAOYSA-N 0 0 246.332 0.369 10 0 BCAERN Cc1nnc([C@H]2CN(C(=O)C(C)C)CCO2)[nH]1 ZINC000173524970 134275561 /nfs/dbraw/zinc/27/55/61/134275561.db2.gz FJHYXEGSMBPTRM-SECBINFHSA-N 0 0 238.291 0.669 10 0 BCAERN COCC[C@@](C)(O)CNC(=O)[C@@H](C)COC ZINC000174875912 134284970 /nfs/dbraw/zinc/28/49/70/134284970.db2.gz ZNTXOSRFFIIROQ-GXSJLCMTSA-N 0 0 233.308 0.173 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1cnccn1 ZINC000177520828 134298692 /nfs/dbraw/zinc/29/86/92/134298692.db2.gz WFHCMUWUTCQMJC-MRVPVSSYSA-N 0 0 244.258 0.333 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCn3ncnc32)on1 ZINC000177574831 134300161 /nfs/dbraw/zinc/30/01/61/134300161.db2.gz FURVYBSYCIFRSX-QMMMGPOBSA-N 0 0 247.258 0.839 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H](C)CSC)C(C)C ZINC000178704041 134313095 /nfs/dbraw/zinc/31/30/95/134313095.db2.gz SQLZILWVFBXIAZ-DTWKUNHWSA-N 0 0 246.376 0.872 10 0 BCAERN Cc1cnc([C@@H](C)NCCN2CCOCC2)o1 ZINC000220881474 134316546 /nfs/dbraw/zinc/31/65/46/134316546.db2.gz AWTSJVUZHGKTLJ-LLVKDONJSA-N 0 0 239.319 0.966 10 0 BCAERN Cn1nnnc1SCc1nnc(C2CC2)[nH]1 ZINC000179647739 134322894 /nfs/dbraw/zinc/32/28/94/134322894.db2.gz WGGHVMQRLJAXTF-UHFFFAOYSA-N 0 0 237.292 0.498 10 0 BCAERN NC(=O)CONC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000180370950 134326675 /nfs/dbraw/zinc/32/66/75/134326675.db2.gz HYJQZSAMFZHWKW-NXEZZACHSA-N 0 0 240.303 0.736 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000226614631 134368091 /nfs/dbraw/zinc/36/80/91/134368091.db2.gz IXAJSOYIULRZIO-YUMQZZPRSA-N 0 0 237.259 0.296 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)[C@H]2CNC(=O)C2)o1 ZINC000226614638 134368272 /nfs/dbraw/zinc/36/82/72/134368272.db2.gz IXAJSOYIULRZIO-HTQZYQBOSA-N 0 0 237.259 0.296 10 0 BCAERN CCO[C@H]1C[C@H](NC(N)=O)C12CCOCC2 ZINC000184707656 134368470 /nfs/dbraw/zinc/36/84/70/134368470.db2.gz HYHKZHLOXWQGBU-IUCAKERBSA-N 0 0 228.292 0.629 10 0 BCAERN CC(C)C[C@@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000184931327 134371603 /nfs/dbraw/zinc/37/16/03/134371603.db2.gz JWACRRDVGPWWIG-ZJUUUORDSA-N 0 0 242.319 0.381 10 0 BCAERN CC(C)c1noc(CN2C[C@H](O)C[C@@H]2CO)n1 ZINC000185156155 134372459 /nfs/dbraw/zinc/37/24/59/134372459.db2.gz ZMDBXQBIMWUSSP-RKDXNWHRSA-N 0 0 241.291 0.121 10 0 BCAERN CC[C@@H](C)C(=O)N1CC(NC(=O)COC)C1 ZINC000185236491 134375452 /nfs/dbraw/zinc/37/54/52/134375452.db2.gz ZNBRWDGCINYXDM-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN CCCCOC[C@@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000227905424 134398405 /nfs/dbraw/zinc/39/84/05/134398405.db2.gz XLCNAPDLDUHIFS-ZDUSSCGKSA-N 0 0 244.379 0.802 10 0 BCAERN C[C@@H]1CC[C@H](C)N(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000228235380 134410655 /nfs/dbraw/zinc/41/06/55/134410655.db2.gz FLLWPMNVQGJVTR-UTLUCORTSA-N 0 0 224.304 0.770 10 0 BCAERN Cn1nccc1NC(=O)Cc1ccc(N)cn1 ZINC000229617685 134462343 /nfs/dbraw/zinc/46/23/43/134462343.db2.gz SGUQPDWODHEGCO-UHFFFAOYSA-N 0 0 231.259 0.579 10 0 BCAERN COC(=O)C1(CNC(=O)[C@@H]2CC[C@H](C)O2)CC1 ZINC000187921982 134474851 /nfs/dbraw/zinc/47/48/51/134474851.db2.gz GLIGHVDOCMEXLB-IUCAKERBSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187691853 134476836 /nfs/dbraw/zinc/47/68/36/134476836.db2.gz KGIYKNNDSLCKDZ-QMMMGPOBSA-N 0 0 248.282 0.634 10 0 BCAERN COC(=O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187670848 134476884 /nfs/dbraw/zinc/47/68/84/134476884.db2.gz IOPVYJXOPSUETP-UHFFFAOYSA-N 0 0 248.238 0.084 10 0 BCAERN CC(=O)CSCC(=O)N1[C@H](C)COC[C@H]1C ZINC000192592260 134586998 /nfs/dbraw/zinc/58/69/98/134586998.db2.gz IHMUYXVVGDXIQC-RKDXNWHRSA-N 0 0 245.344 0.944 10 0 BCAERN CC(C)[C@@H](CO)NC(=O)N1CCOCC1 ZINC000086129204 134589861 /nfs/dbraw/zinc/58/98/61/134589861.db2.gz YPGLCWBFCXETOM-SECBINFHSA-N 0 0 216.281 0.045 10 0 BCAERN COCCOCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130565863 134620373 /nfs/dbraw/zinc/62/03/73/134620373.db2.gz KQDBSBSNQANYDM-UWVGGRQHSA-N 0 0 231.292 0.285 10 0 BCAERN C[C@@H](NC(=O)C(=O)Nc1cccnc1)C1CC1 ZINC000048720298 134624568 /nfs/dbraw/zinc/62/45/68/134624568.db2.gz NYIJHXJGSADCKQ-MRVPVSSYSA-N 0 0 233.271 0.935 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CCO ZINC000248369498 135000580 /nfs/dbraw/zinc/00/05/80/135000580.db2.gz WILSIJNSRUKRLP-AXFHLTTASA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@@H](C)CN1CCO[C@@H](Cn2cccn2)C1 ZINC000248450978 135011132 /nfs/dbraw/zinc/01/11/32/135011132.db2.gz YDIUZXCBDUICBY-NWDGAFQWSA-N 0 0 239.319 0.619 10 0 BCAERN C[C@H](CO)N(C[C@H](C)O)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000248875906 135024724 /nfs/dbraw/zinc/02/47/24/135024724.db2.gz CKYLIEJXPWZOBR-RCWTZXSCSA-N 0 0 245.319 0.144 10 0 BCAERN O=C([C@H]1[C@@H]2CCC[C@@H]21)N1CCO[C@H](CO)C1 ZINC000251102534 135064072 /nfs/dbraw/zinc/06/40/72/135064072.db2.gz KDCRRZPGWCOOSE-UKKRHICBSA-N 0 0 225.288 0.252 10 0 BCAERN OC[C@H]1CN(c2ncncc2Cl)CCO1 ZINC000163710630 135074787 /nfs/dbraw/zinc/07/47/87/135074787.db2.gz KJBKVGCCDQBBDA-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN CS(=O)(=O)CCN1CCN2CCCC[C@@H]2C1 ZINC000086657859 135091496 /nfs/dbraw/zinc/09/14/96/135091496.db2.gz XOMYQBIUXOZLOY-LLVKDONJSA-N 0 0 246.376 0.201 10 0 BCAERN Cc1cc(SC[C@@H](O)CO)ncn1 ZINC000086659975 135092706 /nfs/dbraw/zinc/09/27/06/135092706.db2.gz JZRTXFXHFFXDGS-ZETCQYMHSA-N 0 0 200.263 0.230 10 0 BCAERN Cn1ccnc1CSC[C@@H](O)CO ZINC000086660359 135092934 /nfs/dbraw/zinc/09/29/34/135092934.db2.gz CLDNOBSTKPOIBR-ZETCQYMHSA-N 0 0 202.279 0.007 10 0 BCAERN OC[C@H](O)CSCC1CCOCC1 ZINC000086660962 135093112 /nfs/dbraw/zinc/09/31/12/135093112.db2.gz OHPMFQQSUHOPKX-VIFPVBQESA-N 0 0 206.307 0.499 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660672 135093284 /nfs/dbraw/zinc/09/32/84/135093284.db2.gz GXVKDYRAHDRIMW-RKDXNWHRSA-N 0 0 235.349 0.234 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H](N)C(F)(F)F)CCS1 ZINC000261563829 135109869 /nfs/dbraw/zinc/10/98/69/135109869.db2.gz CBCAVZZYWDOYFN-NTSWFWBYSA-N 0 0 242.266 0.840 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@@]1(C)CCCO1 ZINC000087230542 135113198 /nfs/dbraw/zinc/11/31/98/135113198.db2.gz DOSSYJJEHWAXGP-RTYFJBAXSA-N 0 0 227.304 0.785 10 0 BCAERN CC(C)NC(=O)[C@@H]1CCNCC1(F)F ZINC000261528986 135155308 /nfs/dbraw/zinc/15/53/08/135155308.db2.gz YVZHNHAETWCWAD-ZETCQYMHSA-N 0 0 206.236 0.756 10 0 BCAERN CN(Cc1noc(CN)n1)C1CCCC1 ZINC000261534238 135166829 /nfs/dbraw/zinc/16/68/29/135166829.db2.gz LYGTXWOONTVSAQ-UHFFFAOYSA-N 0 0 210.281 0.903 10 0 BCAERN CCCCOCC[N@@H+]1C[C@H](OC)C[C@@H]1CO ZINC000344654741 135182874 /nfs/dbraw/zinc/18/28/74/135182874.db2.gz JZCWAPNJWZOJNC-VXGBXAGGSA-N 0 0 231.336 0.885 10 0 BCAERN CCN(Cc1noc(CN)n1)C[C@H]1CCCO1 ZINC000261544427 135185389 /nfs/dbraw/zinc/18/53/89/135185389.db2.gz YAJKADXMSPEDAB-SECBINFHSA-N 0 0 240.307 0.529 10 0 BCAERN C[C@@H]1C[C@H]1NC(=O)[C@H]1CCNCC1(F)F ZINC000261550853 135190332 /nfs/dbraw/zinc/19/03/32/135190332.db2.gz PTTIEKYTNNIQDF-BWZBUEFSSA-N 0 0 218.247 0.756 10 0 BCAERN O=C([C@H]1CCNCC1(F)F)N1CCCC1 ZINC000261559814 135200370 /nfs/dbraw/zinc/20/03/70/135200370.db2.gz ZJQRCNSIHCAUCF-MRVPVSSYSA-N 0 0 218.247 0.854 10 0 BCAERN O=C(NCCC1CCOCC1)[C@@H]1CSCN1 ZINC000261560582 135200895 /nfs/dbraw/zinc/20/08/95/135200895.db2.gz ACDBFILTZQBXNP-JTQLQIEISA-N 0 0 244.360 0.582 10 0 BCAERN C[C@H]1CN(C(=O)[C@H](N)C(F)(F)F)CCO1 ZINC000261595119 135234912 /nfs/dbraw/zinc/23/49/12/135234912.db2.gz XWMZJYXJMPCNBY-WDSKDSINSA-N 0 0 226.198 0.123 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1Cc1noc(CN)n1 ZINC000261658602 135243271 /nfs/dbraw/zinc/24/32/71/135243271.db2.gz GTOWZCLSBUFSEV-HTQZYQBOSA-N 0 0 226.280 0.138 10 0 BCAERN [NH3+][C@@H](C(=O)NCC(F)(F)F)C1CCOCC1 ZINC000261801725 135254574 /nfs/dbraw/zinc/25/45/74/135254574.db2.gz HAGLIGHXDKXWNY-SSDOTTSWSA-N 0 0 240.225 0.419 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCO[C@H](C)C1 ZINC000261853864 135257705 /nfs/dbraw/zinc/25/77/05/135257705.db2.gz BMILOJGJQLSOSZ-MXWKQRLJSA-N 0 0 242.319 0.001 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC(C)(C)C ZINC000261942322 135264767 /nfs/dbraw/zinc/26/47/67/135264767.db2.gz NAGWIPZBMQZWGO-BDAKNGLRSA-N 0 0 214.309 0.526 10 0 BCAERN CC(C)CN(C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261958400 135266385 /nfs/dbraw/zinc/26/63/85/135266385.db2.gz PFQKXGHHFLHHMV-ZJUUUORDSA-N 0 0 214.309 0.478 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@H]1CCCCO1 ZINC000261960092 135267115 /nfs/dbraw/zinc/26/71/15/135267115.db2.gz PLEWTIXUFZZNCJ-MXWKQRLJSA-N 0 0 242.319 0.049 10 0 BCAERN CCC1(CNC(=O)[C@H]2NCCO[C@@H]2C)CC1 ZINC000262296816 135291359 /nfs/dbraw/zinc/29/13/59/135291359.db2.gz PEEYGDDLPKEXJE-ZJUUUORDSA-N 0 0 226.320 0.670 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1C[C@@H]2[C@H](C1)C2(C)C ZINC000262291966 135291401 /nfs/dbraw/zinc/29/14/01/135291401.db2.gz OTFNEIQMQVVYKP-ZNSHCXBVSA-N 0 0 238.331 0.478 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@H]1CC1(C)C ZINC000262328901 135292945 /nfs/dbraw/zinc/29/29/45/135292945.db2.gz SANULESFAIHCGW-BBBLOLIVSA-N 0 0 226.320 0.526 10 0 BCAERN COC(=O)[C@H](C)N(C)CC1CC(O)C1 ZINC000084452171 135307049 /nfs/dbraw/zinc/30/70/49/135307049.db2.gz BEIXIGNJVYDOIO-UEJVZZJDSA-N 0 0 201.266 0.251 10 0 BCAERN COCCOCCN1C[C@H](C)O[C@@H](C)C1 ZINC000079384409 135310003 /nfs/dbraw/zinc/31/00/03/135310003.db2.gz ANWQWWASMPUMAL-QWRGUYRKSA-N 0 0 217.309 0.759 10 0 BCAERN CC(C)(C)[C@@H](NC(=O)c1cccc(N)c1)C(N)=O ZINC000262646115 135310774 /nfs/dbraw/zinc/31/07/74/135310774.db2.gz URZQOAPWXCIJOW-JTQLQIEISA-N 0 0 249.314 0.899 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@@H]1CCCO1 ZINC000084453137 135312347 /nfs/dbraw/zinc/31/23/47/135312347.db2.gz VUEWENSYZOMLJP-RTBKNWGFSA-N 0 0 213.277 0.395 10 0 BCAERN O=C(NC[C@H]1CCCCO1)[C@@H]1CC(F)(F)CN1 ZINC000262727314 135315593 /nfs/dbraw/zinc/31/55/93/135315593.db2.gz BEVCNCFIXFCUGA-BDAKNGLRSA-N 0 0 248.273 0.669 10 0 BCAERN O=C(NC[C@@H]1CCOC1)[C@@H]1CC(F)(F)CN1 ZINC000262970492 135325425 /nfs/dbraw/zinc/32/54/25/135325425.db2.gz LRYKOOXVMVRSRN-YUMQZZPRSA-N 0 0 234.246 0.136 10 0 BCAERN C[C@H]1[C@@H](CO)CCN1C(=O)N1CCSCC1 ZINC000334345514 135365669 /nfs/dbraw/zinc/36/56/69/135365669.db2.gz OZKRNNXBGAALGH-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN CCS(=O)(=O)N(C)c1cccnc1N(C)C ZINC000080280208 135368352 /nfs/dbraw/zinc/36/83/52/135368352.db2.gz TWLTVOOVSXSSJH-UHFFFAOYSA-N 0 0 243.332 0.934 10 0 BCAERN Cc1n[nH]cc1C(=O)N1C[C@@H](F)C[C@H]1CO ZINC000334351059 135368714 /nfs/dbraw/zinc/36/87/14/135368714.db2.gz GDOPWZWYKXNNSV-YUMQZZPRSA-N 0 0 227.239 0.263 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CNCC(F)(F)F ZINC000078596444 135394728 /nfs/dbraw/zinc/39/47/28/135394728.db2.gz STPNQMGICNRBKM-NTSWFWBYSA-N 0 0 210.199 0.663 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)N2CCSCC2)C1 ZINC000334425984 135397834 /nfs/dbraw/zinc/39/78/34/135397834.db2.gz YENWNWLMIPCFDF-ZJUUUORDSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@@H](CO)C1)C(C)(C)C ZINC000334205719 135398982 /nfs/dbraw/zinc/39/89/82/135398982.db2.gz VCASUONVZJTMPJ-VHSXEESVSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)NC1CCC1 ZINC000334390921 135399778 /nfs/dbraw/zinc/39/97/78/135399778.db2.gz ULFMIKHVQIIKRE-IONNQARKSA-N 0 0 225.292 0.505 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1CCC[C@H]1C)S(N)(=O)=O ZINC000345266427 135469512 /nfs/dbraw/zinc/46/95/12/135469512.db2.gz OAYUOVHLAXLJPO-IWSPIJDZSA-N 0 0 248.348 0.216 10 0 BCAERN CC[C@@H]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000085069417 135479176 /nfs/dbraw/zinc/47/91/76/135479176.db2.gz AISOOMSJSWJGFA-KXUCPTDWSA-N 0 0 241.335 0.274 10 0 BCAERN CCN(CC(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000348132340 136038296 /nfs/dbraw/zinc/03/82/96/136038296.db2.gz WKQVMULEHGRUAZ-ZCFIWIBFSA-N 0 0 220.219 0.236 10 0 BCAERN COCCOCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000150860892 397733797 /nfs/dbraw/zinc/73/37/97/397733797.db2.gz DBBBGGIONPGXCW-ZJUUUORDSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccccn1 ZINC000281753465 397758128 /nfs/dbraw/zinc/75/81/28/397758128.db2.gz IAYUVLOJKCMFTA-IUCAKERBSA-N 0 0 233.271 0.479 10 0 BCAERN Cc1csc(NC(=O)[C@H]2CNC(=O)C2)n1 ZINC000110342171 397812923 /nfs/dbraw/zinc/81/29/23/397812923.db2.gz ORWUNXUOBHFXSL-ZCFIWIBFSA-N 0 0 225.273 0.526 10 0 BCAERN CO[C@H]1CN(CCO)c2ccccc2N1 ZINC000616686212 397927111 /nfs/dbraw/zinc/92/71/11/397927111.db2.gz YRRCRUFPGKYOJY-NSHDSACASA-N 0 0 208.261 0.883 10 0 BCAERN C[C@@H]1C[C@H](C)[C@H](C)[N@H+](C[C@@H](O)C(=O)[O-])C1 ZINC000306868726 397927168 /nfs/dbraw/zinc/92/71/68/397927168.db2.gz QXPJERPNSANZSK-XFWSIPNHSA-N 0 0 215.293 0.798 10 0 BCAERN CC(C)(C)CCNC(=O)[C@H]1COCCN1 ZINC000157949791 397937729 /nfs/dbraw/zinc/93/77/29/397937729.db2.gz MDSMEUHOHHLQNE-SECBINFHSA-N 0 0 214.309 0.527 10 0 BCAERN CNC(=S)N[C@@H]1COC[C@H]1C(C)C ZINC000575460561 397944015 /nfs/dbraw/zinc/94/40/15/397944015.db2.gz GDMZZBPUWCRUQY-JGVFFNPUSA-N 0 0 202.323 0.751 10 0 BCAERN CO[C@@H](C)C(=O)N1CC[C@@H](CCO)C1 ZINC000162402405 397953026 /nfs/dbraw/zinc/95/30/26/397953026.db2.gz BRYRIUDSBCIUJG-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000382532590 397956504 /nfs/dbraw/zinc/95/65/04/397956504.db2.gz ATZGNTRMQFOXAQ-DTHBNOIPSA-N 0 0 227.304 0.546 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCNC2=O)c1F ZINC000616962220 397913936 /nfs/dbraw/zinc/91/39/36/397913936.db2.gz HNISPVAEAIKAPM-SECBINFHSA-N 0 0 236.246 0.752 10 0 BCAERN COC(=O)[C@H]1CCCc2c1ccc[n+]2[O-] ZINC000205819796 398003912 /nfs/dbraw/zinc/00/39/12/398003912.db2.gz FBJXQUPZRLVOHB-VIFPVBQESA-N 0 0 207.229 0.913 10 0 BCAERN Cc1coc(N[C@@H]2CC[S@](=O)C2)n1 ZINC000307179657 398009203 /nfs/dbraw/zinc/00/92/03/398009203.db2.gz IRMDJSNKAAPADZ-UHLUBPPHSA-N 0 0 200.263 0.916 10 0 BCAERN COc1n[nH]c(N)c1I ZINC000616582165 398050405 /nfs/dbraw/zinc/05/04/05/398050405.db2.gz GTDKRDBPEVCZEF-UHFFFAOYSA-N 0 0 239.016 0.605 10 0 BCAERN C[C@H]1CCC[C@H](CNC(=S)NN)O1 ZINC000575509893 397970492 /nfs/dbraw/zinc/97/04/92/397970492.db2.gz QNXWUADTYXNGQY-NKWVEPMBSA-N 0 0 203.311 0.282 10 0 BCAERN C[C@H](NN)c1nn(C)cc1Br ZINC000575582656 397984576 /nfs/dbraw/zinc/98/45/76/397984576.db2.gz PEVRGLSBHJYEHP-BYPYZUCNSA-N 0 0 219.086 0.707 10 0 BCAERN CN(C)N1C(=O)CN(Cc2ccccc2)CC1=O ZINC000307134042 397986568 /nfs/dbraw/zinc/98/65/68/397986568.db2.gz NNXDQGXKDOMRSG-UHFFFAOYSA-N 0 0 247.298 0.334 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@H](O)CC1 ZINC000307135351 397987025 /nfs/dbraw/zinc/98/70/25/397987025.db2.gz QQMCVKFRMNADSA-BDAKNGLRSA-N 0 0 201.266 0.696 10 0 BCAERN N[C@@]1(c2cscn2)CCS(=O)(=O)C1 ZINC000575466980 397988135 /nfs/dbraw/zinc/98/81/35/397988135.db2.gz CEJILTFHJQSCKF-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN CC[C@H](C)Nc1nnc(N[C@@H](C)CC)nn1 ZINC000584647902 398080912 /nfs/dbraw/zinc/08/09/12/398080912.db2.gz PWLUFGSNRGBHPM-YUMQZZPRSA-N 0 0 224.312 0.531 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCc1nc(C)c(C)s1 ZINC000518795081 398083620 /nfs/dbraw/zinc/08/36/20/398083620.db2.gz XIBRZXYCFOWREF-SSDOTTSWSA-N 0 0 227.333 0.984 10 0 BCAERN CCOC(=O)/C(=C/N(C)C)n1ccccc1=O ZINC000584645903 398085753 /nfs/dbraw/zinc/08/57/53/398085753.db2.gz BLPPCPGCZDUTMI-KTKRTIGZSA-N 0 0 236.271 0.771 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)c1ccc(F)cc1 ZINC000048940444 398050856 /nfs/dbraw/zinc/05/08/56/398050856.db2.gz YDCXXDHJIJTRKA-SSDOTTSWSA-N 0 0 239.250 0.845 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000223969138 398100502 /nfs/dbraw/zinc/10/05/02/398100502.db2.gz BQSDXCCSVBWEAS-CIUDSAMLSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1nnccc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000572006462 398129659 /nfs/dbraw/zinc/12/96/59/398129659.db2.gz ZJPYCOARFUECKV-WPRPVWTQSA-N 0 0 248.286 0.182 10 0 BCAERN CC(C)NC(=O)CNC(=O)c1sccc1N ZINC000040304339 167058057 /nfs/dbraw/zinc/05/80/57/167058057.db2.gz DGISOYFVQASCCQ-UHFFFAOYSA-N 0 0 241.316 0.585 10 0 BCAERN CC(C)NCc1noc(-c2cc[nH]n2)n1 ZINC000062779926 167123306 /nfs/dbraw/zinc/12/33/06/167123306.db2.gz ZNOZLIBPEMQPQV-UHFFFAOYSA-N 0 0 207.237 0.958 10 0 BCAERN CC(C)NS(=O)(=O)[C@H]1CCCOC1 ZINC000306969560 167130639 /nfs/dbraw/zinc/13/06/39/167130639.db2.gz SBUCUDNMRWSSLE-QMMMGPOBSA-N 0 0 207.295 0.493 10 0 BCAERN Cc1ccc(N[C@@H]2CCC(=O)N[C@H]2C)nn1 ZINC000392983333 487559211 /nfs/dbraw/zinc/55/92/11/487559211.db2.gz MDHCHTLOTKDURQ-DTWKUNHWSA-N 0 0 220.276 0.286 10 0 BCAERN COC(=O)[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000124406381 322896912 /nfs/dbraw/zinc/89/69/12/322896912.db2.gz XTXFULRYZJGYOH-BIIVOSGPSA-N 0 0 215.249 0.089 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C1CCCC1 ZINC000074774546 487573748 /nfs/dbraw/zinc/57/37/48/487573748.db2.gz FBQYUFLCRHFEMI-LBPRGKRZSA-N 0 0 240.347 0.966 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393358590 487573970 /nfs/dbraw/zinc/57/39/70/487573970.db2.gz YEGGIDGSAZPXIH-JGVFFNPUSA-N 0 0 236.275 0.115 10 0 BCAERN C[C@H](O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000113314381 487575452 /nfs/dbraw/zinc/57/54/52/487575452.db2.gz WPMNGLNAPYAJMN-GUBZILKMSA-N 0 0 223.272 0.709 10 0 BCAERN [O-][n+]1c(Br)cccc1CO ZINC000035653809 322901045 /nfs/dbraw/zinc/90/10/45/322901045.db2.gz SMLRTRUAVUHZKK-UHFFFAOYSA-N 0 0 204.023 0.575 10 0 BCAERN CC(C)[C@H]([NH3+])CCN(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000393852053 487587280 /nfs/dbraw/zinc/58/72/80/487587280.db2.gz UDPLAPOGDHCYLC-OPRDCNLKSA-N 0 0 242.319 0.539 10 0 BCAERN O=C([O-])[C@H](C1CC1)[N@@H+]1CCN2CCC[C@H]2C1 ZINC000086932787 487588253 /nfs/dbraw/zinc/58/82/53/487588253.db2.gz WGCOQVWCPHRDKP-QWRGUYRKSA-N 0 0 224.304 0.630 10 0 BCAERN O=C(C[C@H]1CCCO1)NCC1CC(O)C1 ZINC000084446503 322913348 /nfs/dbraw/zinc/91/33/48/322913348.db2.gz LPKFJFVZPQYXBQ-UDNWOFFPSA-N 0 0 213.277 0.443 10 0 BCAERN CC(C)CS(=O)(=O)NCC1CC(O)C1 ZINC000084448479 322913520 /nfs/dbraw/zinc/91/35/20/322913520.db2.gz SWVBEASJQIHQTB-UHFFFAOYSA-N 0 0 221.322 0.333 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N([C@@H](C)C(=O)[O-])C1CC1 ZINC000383156216 487589449 /nfs/dbraw/zinc/58/94/49/487589449.db2.gz MYXQWTGPSZVESO-WCBMZHEXSA-N 0 0 242.319 0.824 10 0 BCAERN Cn1ncc(C(=O)N[C@H]2CCC[C@H](O)C2)c1N ZINC000680474982 487602983 /nfs/dbraw/zinc/60/29/83/487602983.db2.gz NHNOGOBZWAHROI-YUMQZZPRSA-N 0 0 238.291 0.036 10 0 BCAERN CC(C)S(=O)(=O)c1nnc([C@@H](C)N)o1 ZINC000026479644 167320831 /nfs/dbraw/zinc/32/08/31/167320831.db2.gz YERYJIAKCQVGQV-RXMQYKEDSA-N 0 0 219.266 0.271 10 0 BCAERN CO[C@H]1C[C@@H](C(=O)Nc2nc(C)c[nH]2)N(C)C1 ZINC000671521886 487607539 /nfs/dbraw/zinc/60/75/39/487607539.db2.gz NWKSMPZXMYUNQT-IUCAKERBSA-N 0 0 238.291 0.376 10 0 BCAERN CO[C@@](C)(CO)CNC(=O)C1CC(C)C1 ZINC000655214245 409586484 /nfs/dbraw/zinc/58/64/84/409586484.db2.gz WYRRQGARKGCAGY-NWGYLPEXSA-N 0 0 215.293 0.546 10 0 BCAERN C[C@@]1(CNC(=O)[C@H]2COCCN2)CC1(F)F ZINC000662873845 409960690 /nfs/dbraw/zinc/96/06/90/409960690.db2.gz DUZRSVIYJAXKLX-APPZFPTMSA-N 0 0 234.246 0.136 10 0 BCAERN COC[C@H](C)NC(=O)[C@H](N)C(F)(F)F ZINC000309016536 410197981 /nfs/dbraw/zinc/19/79/81/410197981.db2.gz UPKSTGSSSHOHLE-WHFBIAKZSA-N 0 0 214.187 0.027 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000128978536 410365613 /nfs/dbraw/zinc/36/56/13/410365613.db2.gz GJKCIRSYIOBNHM-PSASIEDQSA-N 0 0 230.308 0.585 10 0 BCAERN CCN(CC)C(=O)N1CCO[C@H](CO)C1 ZINC000088093587 169752945 /nfs/dbraw/zinc/75/29/45/169752945.db2.gz XFBRVTPOWCSIDF-VIFPVBQESA-N 0 0 216.281 0.141 10 0 BCAERN C[C@]1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CCCO1 ZINC000674779841 487617280 /nfs/dbraw/zinc/61/72/80/487617280.db2.gz BURKDQLZKKXAJZ-CKYFFXLPSA-N 0 0 227.304 0.975 10 0 BCAERN C(=CN1CCOCC1)c1ncnc2[nH]cnc21 ZINC000060006059 166225287 /nfs/dbraw/zinc/22/52/87/166225287.db2.gz VQGKOQLCTIMMLV-OWOJBTEDSA-N 0 0 231.259 0.656 10 0 BCAERN CC(C)(C)OC(=O)[C@H](CCC[NH3+])C(=O)[O-] ZINC000071791309 166673926 /nfs/dbraw/zinc/67/39/26/166673926.db2.gz YBNDTDQOMDENAB-SSDOTTSWSA-N 0 0 217.265 0.768 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000082277273 166769079 /nfs/dbraw/zinc/76/90/79/166769079.db2.gz QSOLCCVGAUVUCP-SECBINFHSA-N 0 0 222.292 0.755 10 0 BCAERN CC(C)CCC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000367574409 166786829 /nfs/dbraw/zinc/78/68/29/166786829.db2.gz WESQNQLFWSKWNH-LBPRGKRZSA-N 0 0 242.319 0.261 10 0 BCAERN CC(C)CCCNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027655066 166810050 /nfs/dbraw/zinc/81/00/50/166810050.db2.gz SADARQRVSZOZHW-MRVPVSSYSA-N 0 0 216.281 0.341 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730135 166993122 /nfs/dbraw/zinc/99/31/22/166993122.db2.gz UOVVNGVNXDYYSB-SSDOTTSWSA-N 0 0 211.269 0.194 10 0 BCAERN CC[NH+](CC)CCNC(=O)/C(C)=C(/C)C(=O)[O-] ZINC000031978393 169778382 /nfs/dbraw/zinc/77/83/82/169778382.db2.gz FZQRGVWJZZUTTD-KTKRTIGZSA-N 0 0 242.319 0.865 10 0 BCAERN CC(C)NC(=O)CNc1ccc(N)c2nonc21 ZINC000036781691 167060308 /nfs/dbraw/zinc/06/03/08/167060308.db2.gz YLBGJXCWNFRRKG-UHFFFAOYSA-N 0 0 249.274 0.742 10 0 BCAERN CC(C)NC(=O)CNc1ncccc1C(N)=O ZINC000035207907 167061302 /nfs/dbraw/zinc/06/13/02/167061302.db2.gz BTGUDWPFRQUJIA-UHFFFAOYSA-N 0 0 236.275 0.117 10 0 BCAERN CC(C)NC(=O)COc1cccnc1N ZINC000020483759 167062686 /nfs/dbraw/zinc/06/26/86/167062686.db2.gz FYAVNDWWRFEFPO-UHFFFAOYSA-N 0 0 209.249 0.567 10 0 BCAERN CC(C)NC(=O)Cc1nc(-c2cnccn2)n[nH]1 ZINC000039963222 167064292 /nfs/dbraw/zinc/06/42/92/167064292.db2.gz FKKFRNQBRLBWAX-UHFFFAOYSA-N 0 0 246.274 0.329 10 0 BCAERN CC(C)NC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000307331329 167072066 /nfs/dbraw/zinc/07/20/66/167072066.db2.gz OZXBTFHGCUXZHT-BDAKNGLRSA-N 0 0 200.282 0.807 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000336561636 167077765 /nfs/dbraw/zinc/07/77/65/167077765.db2.gz KBSAJYURZCWYBN-YUMQZZPRSA-N 0 0 213.281 0.361 10 0 BCAERN CC(C)NC(=O)[C@@H](C)N1CCC[C@@H]1C(=O)[O-] ZINC000035300447 167078325 /nfs/dbraw/zinc/07/83/25/167078325.db2.gz OXKKGKRJALEUBX-RKDXNWHRSA-N 0 0 228.292 0.449 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040472041 167095852 /nfs/dbraw/zinc/09/58/52/167095852.db2.gz NVVFKOGUQYKYCD-SECBINFHSA-N 0 0 228.292 0.308 10 0 BCAERN CC(C)S(=O)(=O)c1ccncc1N ZINC000050477670 167320789 /nfs/dbraw/zinc/32/07/89/167320789.db2.gz LBYPEXGZQQISGB-UHFFFAOYSA-N 0 0 200.263 0.846 10 0 BCAERN CC(C)Oc1cccc(C(=O)C(O)O)c1 ZINC000095093499 167303699 /nfs/dbraw/zinc/30/36/99/167303699.db2.gz ZUSATMUDMQDDBA-UHFFFAOYSA-N 0 0 210.229 0.967 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)c1nonc1N ZINC000054420143 167366422 /nfs/dbraw/zinc/36/64/22/167366422.db2.gz DDAIZIRAQMSTRH-ZCFIWIBFSA-N 0 0 212.253 0.768 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCNC(=O)[C@H]1C ZINC000106516421 167374582 /nfs/dbraw/zinc/37/45/82/167374582.db2.gz KJNPDNTVUXFNQL-RKDXNWHRSA-N 0 0 227.308 0.561 10 0 BCAERN O=C(NC[C@H]1Cc2ccccc21)[C@H]1CNC(=O)C1 ZINC000110360793 411082689 /nfs/dbraw/zinc/08/26/89/411082689.db2.gz ZTMCZAWABVEFBB-GHMZBOCLSA-N 0 0 244.294 0.579 10 0 BCAERN CC(C)CCN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110351565 411082971 /nfs/dbraw/zinc/08/29/71/411082971.db2.gz HMSTWPYKZFPJED-VIFPVBQESA-N 0 0 212.293 0.627 10 0 BCAERN O=C(Nc1ccccn1)[C@H]1CNC(=O)C1 ZINC000110358900 411083910 /nfs/dbraw/zinc/08/39/10/411083910.db2.gz KUKVZBGTTSBPIT-SSDOTTSWSA-N 0 0 205.217 0.156 10 0 BCAERN CC(=O)c1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110340785 411083959 /nfs/dbraw/zinc/08/39/59/411083959.db2.gz VKKFXVJBYIHEKH-SNVBAGLBSA-N 0 0 246.266 0.964 10 0 BCAERN CC(C)c1ncc(N(C)C[C@@H](C)O)c(CO)n1 ZINC000051839529 167685015 /nfs/dbraw/zinc/68/50/15/167685015.db2.gz DUOYMSNDJPXLAR-SECBINFHSA-N 0 0 239.319 0.909 10 0 BCAERN COCn1cnc2cnc([Si](C)(C)C)nc21 ZINC000584640770 411172774 /nfs/dbraw/zinc/17/27/74/411172774.db2.gz UVXRPGNZPOSESG-UHFFFAOYSA-N 0 0 236.351 0.975 10 0 BCAERN CC(C)n1ccnc(N[C@@H](C)C(N)=O)c1=O ZINC000061763151 167770902 /nfs/dbraw/zinc/77/09/02/167770902.db2.gz WTZAZOXIEQNSCK-ZETCQYMHSA-N 0 0 224.264 0.110 10 0 BCAERN CN(CCOC(C)(C)C)Cc1noc(CN)n1 ZINC000652343660 411208364 /nfs/dbraw/zinc/20/83/64/411208364.db2.gz CAQJKOIMMJOTPD-UHFFFAOYSA-N 0 0 242.323 0.775 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cccc(C)n2)C1 ZINC000284446114 411218165 /nfs/dbraw/zinc/21/81/65/411218165.db2.gz CATPYKQYNLOVFW-WDEREUQCSA-N 0 0 222.288 0.976 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccnc(N)c2)C1 ZINC000616652313 411232202 /nfs/dbraw/zinc/23/22/02/411232202.db2.gz ZWMMSPUKBXUYRE-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccnc(N)c2)CC1 ZINC000616665781 411232932 /nfs/dbraw/zinc/23/29/32/411232932.db2.gz WYKIRAZWZNVVMG-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccs1 ZINC000049498652 411238672 /nfs/dbraw/zinc/23/86/72/411238672.db2.gz FKVHUQCPVLZXLD-SSDOTTSWSA-N 0 0 224.285 0.757 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cc(N)n[nH]2)C1 ZINC000616632734 411242109 /nfs/dbraw/zinc/24/21/09/411242109.db2.gz PBCBJWCWMGHZAR-QMMMGPOBSA-N 0 0 239.279 0.095 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccc(N)nc2)C1 ZINC000616677673 411261337 /nfs/dbraw/zinc/26/13/37/411261337.db2.gz OTEAAJLJDNBCRL-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN COC(=O)N1CC[C@H](n2ccc(N)n2)C1 ZINC000616610295 411261399 /nfs/dbraw/zinc/26/13/99/411261399.db2.gz MTVWTZAHRLIHQU-ZETCQYMHSA-N 0 0 210.237 0.479 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1c[nH]nc1N ZINC000616657007 411261725 /nfs/dbraw/zinc/26/17/25/411261725.db2.gz LPBNFVXRQOLWNQ-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccnc(N)c2)C1 ZINC000616643584 411262057 /nfs/dbraw/zinc/26/20/57/411262057.db2.gz UFMXUJSAJJUSCM-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CC1(C(=O)N[C@H]2CCc3ncnn3C2)CC1 ZINC000121304539 167873649 /nfs/dbraw/zinc/87/36/49/167873649.db2.gz UWXWLUOKNYFXDP-QMMMGPOBSA-N 0 0 220.276 0.509 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H]1COCCO1 ZINC000652480870 411252997 /nfs/dbraw/zinc/25/29/97/411252997.db2.gz UQGOXSMPUFTFAW-MWLCHTKSSA-N 0 0 229.276 0.341 10 0 BCAERN CC1(C)CN(C(=O)c2csc(N)n2)CCO1 ZINC000055185680 167952399 /nfs/dbraw/zinc/95/23/99/167952399.db2.gz KVRMFCMNXRJRRL-UHFFFAOYSA-N 0 0 241.316 0.976 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC[C@@]2(O)CCOC2)O1 ZINC000403234347 411340034 /nfs/dbraw/zinc/34/00/34/411340034.db2.gz AOWLOYVOGDVYKC-CKYFFXLPSA-N 0 0 243.303 0.212 10 0 BCAERN CC1(C)[C@@H](CO)[C@H](CO)C(C)(C)N1O ZINC000002528476 167995315 /nfs/dbraw/zinc/99/53/15/167995315.db2.gz SPVKSISDYQXHBN-YUMQZZPRSA-N 0 0 203.282 0.465 10 0 BCAERN O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@@H]1CNC(=O)C1 ZINC000403323166 411341880 /nfs/dbraw/zinc/34/18/80/411341880.db2.gz MRQNNDPMKMXORG-DOLQZWNJSA-N 0 0 222.288 0.427 10 0 BCAERN CC1(CCS(=O)(=O)N[C@H]2[C@@H]3COC[C@@H]32)CC1 ZINC000329852318 168021750 /nfs/dbraw/zinc/02/17/50/168021750.db2.gz RIRFPFORYUPYHU-MYJAWHEDSA-N 0 0 245.344 0.741 10 0 BCAERN CC1(NC(=O)Cn2cc(N)cn2)CCCC1 ZINC000042175968 168057160 /nfs/dbraw/zinc/05/71/60/168057160.db2.gz NGJJFMJNQIZYEI-UHFFFAOYSA-N 0 0 222.292 0.914 10 0 BCAERN CC1(NC(=O)[C@H]2CNC(=O)C2)CCCC1 ZINC000110361863 168059638 /nfs/dbraw/zinc/05/96/38/168059638.db2.gz QDOYZLQKFNJLPD-MRVPVSSYSA-N 0 0 210.277 0.571 10 0 BCAERN CC1(O)CN(C(=O)C[C@@H]2CCCCNC2=O)C1 ZINC000328684741 168068001 /nfs/dbraw/zinc/06/80/01/168068001.db2.gz FEDIGYRGBDDQSW-VIFPVBQESA-N 0 0 240.303 0.726 10 0 BCAERN CC1=C(O)[C@H](Cc2cccnc2)NC1=O ZINC000205935831 168088112 /nfs/dbraw/zinc/08/81/12/168088112.db2.gz JZPQBILVZIESPT-VIFPVBQESA-N 0 0 204.229 0.955 10 0 BCAERN CC1=C(n2c(CO)ccc2CO)C(=O)O[C@@H]1C ZINC000006030450 168090272 /nfs/dbraw/zinc/09/02/72/168090272.db2.gz GQPHVVDGJWHSMR-MRVPVSSYSA-N 0 0 237.255 0.649 10 0 BCAERN C[C@H](CCCO)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000238420212 411380130 /nfs/dbraw/zinc/38/01/30/411380130.db2.gz CZCBJUQOZKVRRB-NXEZZACHSA-N 0 0 215.293 0.944 10 0 BCAERN CC1=Nc2c(N)nc(N)nc2NC1(C)C ZINC000045253073 168138203 /nfs/dbraw/zinc/13/82/03/168138203.db2.gz GDXJTHGAKWYHNK-UHFFFAOYSA-N 0 0 206.253 0.938 10 0 in-vitro BCAERN CC1CC(=O)N(c2ccc(N)cn2)C(=O)C1 ZINC000061828496 168139060 /nfs/dbraw/zinc/13/90/60/168139060.db2.gz CEDLMVXSGOFPNR-UHFFFAOYSA-N 0 0 219.244 0.953 10 0 BCAERN CC1CC(=O)N(c2ccc(C[NH3+])cn2)C(=O)C1 ZINC000061828516 168139623 /nfs/dbraw/zinc/13/96/23/168139623.db2.gz BTFVSYJXIFOZLV-UHFFFAOYSA-N 0 0 233.271 0.830 10 0 BCAERN CC1CCC(CNC(=O)[C@@H](N)CC(N)=O)CC1 ZINC000063146321 168154843 /nfs/dbraw/zinc/15/48/43/168154843.db2.gz ZGFMDEQFJJNZOQ-RTBKNWGFSA-N 0 0 241.335 0.132 10 0 BCAERN CC1CCC(NC(=O)CC[NH3+])(C(=O)[O-])CC1 ZINC000040481517 168161477 /nfs/dbraw/zinc/16/14/77/168161477.db2.gz LXUJBZIMFYGRMM-UHFFFAOYSA-N 0 0 228.292 0.485 10 0 BCAERN CC1CCC(OC(=O)[C@H](N)CO)CC1 ZINC000048633030 168167198 /nfs/dbraw/zinc/16/71/98/168167198.db2.gz JLNGCJNOKXRPFP-AMDVSUOASA-N 0 0 201.266 0.428 10 0 BCAERN CC1CCN(C(=O)CC(N)=S)CC1 ZINC000020433047 168170734 /nfs/dbraw/zinc/17/07/34/168170734.db2.gz LKUIJEATDWWYTP-UHFFFAOYSA-N 0 0 200.307 0.921 10 0 BCAERN CC1CCN(C(=O)N2CCOC[C@@H](O)C2)CC1 ZINC000335243189 168173345 /nfs/dbraw/zinc/17/33/45/168173345.db2.gz ZVIRQXXDWXXSHT-NSHDSACASA-N 0 0 242.319 0.531 10 0 BCAERN CC1CC[NH+](C[C@](C)(N)C(=O)[O-])CC1 ZINC000045225292 168182362 /nfs/dbraw/zinc/18/23/62/168182362.db2.gz CIYOGVXZPGHESH-JTQLQIEISA-N 0 0 200.282 0.520 10 0 BCAERN OCCN1CCCC[C@H]1c1ncccn1 ZINC000616615784 411390465 /nfs/dbraw/zinc/39/04/65/411390465.db2.gz BEXRKXFVVWDDIF-JTQLQIEISA-N 0 0 207.277 0.996 10 0 BCAERN CCC(=O)N1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000112064548 168221584 /nfs/dbraw/zinc/22/15/84/168221584.db2.gz FUAMSADQGRPJHV-NSHDSACASA-N 0 0 237.303 0.829 10 0 BCAERN CCC(=O)c1ccc(OC)c(S(N)(=O)=O)c1 ZINC000022062378 168256337 /nfs/dbraw/zinc/25/63/37/168256337.db2.gz DOAQSGORRRZSPW-UHFFFAOYSA-N 0 0 243.284 0.935 10 0 in-vitro BCAERN CCC(=O)c1ccc(S(N)(=O)=O)cc1 ZINC000058015169 168257220 /nfs/dbraw/zinc/25/72/20/168257220.db2.gz UGEHJRDRKZUJJS-UHFFFAOYSA-N 0 0 213.258 0.927 10 0 BCAERN CC(C)(C)N1CCCC[C@@H]1S(N)(=O)=O ZINC000616614499 411385890 /nfs/dbraw/zinc/38/58/90/411385890.db2.gz RQWQZPDBWLAQJO-QMMMGPOBSA-N 0 0 220.338 0.885 10 0 BCAERN CCC(C)(C)NC(=O)C1=NNC(=O)CC1 ZINC000035133118 168287606 /nfs/dbraw/zinc/28/76/06/168287606.db2.gz FOSZBRDGPAOWRD-UHFFFAOYSA-N 0 0 211.265 0.557 10 0 BCAERN CCC(C)(C)NC(=O)CNCc1cnn(C)c1 ZINC000049281854 168290832 /nfs/dbraw/zinc/29/08/32/168290832.db2.gz RCXUAECZTPNSBT-UHFFFAOYSA-N 0 0 238.335 0.815 10 0 BCAERN CCC(C)(C)NS(=O)(=O)c1cn(C)nc1N ZINC000037471415 168300522 /nfs/dbraw/zinc/30/05/22/168300522.db2.gz GLQGYCJYKPOCFG-UHFFFAOYSA-N 0 0 246.336 0.469 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCC(F)(F)C1 ZINC000404817692 411408016 /nfs/dbraw/zinc/40/80/16/411408016.db2.gz LIQXZITYRBDSIL-ZETCQYMHSA-N 0 0 232.230 0.380 10 0 BCAERN NCc1nc(CN2CCCC(F)(F)C2)no1 ZINC000405023247 411414103 /nfs/dbraw/zinc/41/41/03/411414103.db2.gz KLTOYLCUNYVSDL-UHFFFAOYSA-N 0 0 232.234 0.759 10 0 BCAERN COC(=O)[C@@H]1CNc2ccccc2N1CCO ZINC000616683772 411415200 /nfs/dbraw/zinc/41/52/00/411415200.db2.gz JHYQWPGPXUEOJO-NSHDSACASA-N 0 0 236.271 0.452 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1CCCCO ZINC000070618085 411431649 /nfs/dbraw/zinc/43/16/49/411431649.db2.gz AVIFUTNPHFBCSR-JTQLQIEISA-N 0 0 201.266 0.698 10 0 BCAERN O=S1(=O)CC[C@H](n2nccc2Cl)C1 ZINC000137311286 411431985 /nfs/dbraw/zinc/43/19/85/411431985.db2.gz SQJIFTZLIXIDOO-LURJTMIESA-N 0 0 220.681 0.896 10 0 BCAERN COC(=O)CCCN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163857244 411493352 /nfs/dbraw/zinc/49/33/52/411493352.db2.gz YNMMJIVMOXVMTK-GXSJLCMTSA-N 0 0 243.303 0.823 10 0 BCAERN OC[C@H]1CN(CCO[C@@H]2CC2(F)F)CCO1 ZINC000659997905 411523867 /nfs/dbraw/zinc/52/38/67/411523867.db2.gz FEIJNBVZOWOHJD-RKDXNWHRSA-N 0 0 237.246 0.104 10 0 BCAERN CCN1CCn2c3ccc(C(N)=O)cc3nc2C1 ZINC000226251943 170025837 /nfs/dbraw/zinc/02/58/37/170025837.db2.gz SVOOTRBQVWHMAK-UHFFFAOYSA-N 0 0 244.298 0.971 10 0 BCAERN CCNC(=O)CCCC(=O)N[C@@H]1C[C@@H]1C ZINC000104896570 170049398 /nfs/dbraw/zinc/04/93/98/170049398.db2.gz LOVDVDGOZMCUIE-DTWKUNHWSA-N 0 0 212.293 0.817 10 0 BCAERN CCNC(=O)CC[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000051761384 170049884 /nfs/dbraw/zinc/04/98/84/170049884.db2.gz LOOXWLPBEFWWOM-JTQLQIEISA-N 0 0 242.319 0.842 10 0 BCAERN CCNC(=O)CN(C)C(=O)c1c(C)n[nH]c1C ZINC000037842021 170053692 /nfs/dbraw/zinc/05/36/92/170053692.db2.gz GCLXKZXIAZSIKY-UHFFFAOYSA-N 0 0 238.291 0.235 10 0 BCAERN CCNC(=O)CN(C)c1cc(N)cc(F)c1 ZINC000049726892 170055325 /nfs/dbraw/zinc/05/53/25/170055325.db2.gz YSOOIOAGEJFJBZ-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN CCNC(=O)CN(CC)C(=O)N[C@@H]1C[C@@H]1C ZINC000103516646 170056012 /nfs/dbraw/zinc/05/60/12/170056012.db2.gz SWOHNYZEYWNKCW-DTWKUNHWSA-N 0 0 227.308 0.562 10 0 BCAERN CCNC(=O)CN1CCc2c(N)cccc2C1 ZINC000042255647 170061257 /nfs/dbraw/zinc/06/12/57/170061257.db2.gz RFQVUVDXNXIHQX-UHFFFAOYSA-N 0 0 233.315 0.763 10 0 BCAERN CCNC(=O)COc1ccc(F)cc1N ZINC000052064693 170068024 /nfs/dbraw/zinc/06/80/24/170068024.db2.gz IHYPZLQVHJJWQO-UHFFFAOYSA-N 0 0 212.224 0.923 10 0 BCAERN CCNC(=O)Cn1ncc2ccc(N)cc21 ZINC000036867294 170070952 /nfs/dbraw/zinc/07/09/52/170070952.db2.gz QNRGQOKZYHMMHV-UHFFFAOYSA-N 0 0 218.260 0.755 10 0 BCAERN CCNC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000172111029 170074155 /nfs/dbraw/zinc/07/41/55/170074155.db2.gz CTVUAFJVVLZETE-SECBINFHSA-N 0 0 222.292 0.939 10 0 BCAERN CCNC(=O)NC[C@@H](O)c1ccc(N)cc1 ZINC000035367250 170080217 /nfs/dbraw/zinc/08/02/17/170080217.db2.gz VTDQKWNQPQFMDP-SNVBAGLBSA-N 0 0 223.276 0.621 10 0 BCAERN CCNC(=O)[C@@H](C)NCc1cccnc1OC ZINC000037650681 170088253 /nfs/dbraw/zinc/08/82/53/170088253.db2.gz OQBBEEPAEZEALO-SECBINFHSA-N 0 0 237.303 0.704 10 0 BCAERN CCNC(=O)[C@@H](C)Oc1cccnc1N ZINC000026513836 170090279 /nfs/dbraw/zinc/09/02/79/170090279.db2.gz GSZKRUWPEWHGFZ-SSDOTTSWSA-N 0 0 209.249 0.567 10 0 BCAERN CCNC(=O)[C@H](C)NC1=NCCCS1 ZINC000049221573 170094707 /nfs/dbraw/zinc/09/47/07/170094707.db2.gz BVIGVQQLDHIDIN-ZETCQYMHSA-N 0 0 215.322 0.594 10 0 BCAERN CCNC(=O)[C@H](C)Nc1ncccc1N ZINC000042321034 170097052 /nfs/dbraw/zinc/09/70/52/170097052.db2.gz ZMNGDEUIWXJATH-ZETCQYMHSA-N 0 0 208.265 0.600 10 0 BCAERN CCNC(=O)c1csc(C)c1S(N)(=O)=O ZINC000090459875 170104492 /nfs/dbraw/zinc/10/44/92/170104492.db2.gz XWTSPHXQVIZRQR-UHFFFAOYSA-N 0 0 248.329 0.454 10 0 BCAERN CCNC(=O)c1nc(C(C)C)ncc1N ZINC000050697587 170105393 /nfs/dbraw/zinc/10/53/93/170105393.db2.gz UOHOKRRMDXTKRU-UHFFFAOYSA-N 0 0 208.265 0.932 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CC[C@@H](C(=O)[O-])C1 ZINC000062135928 170106670 /nfs/dbraw/zinc/10/66/70/170106670.db2.gz YOQRCQVIPBMLLB-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CC[NH2+]CCC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070556453 170111437 /nfs/dbraw/zinc/11/14/37/170111437.db2.gz DLBCXEIFNVEQOT-NXEZZACHSA-N 0 0 242.319 0.746 10 0 BCAERN CC[NH2+]CCCNC(=O)N(C)C[C@@H](C)C(=O)[O-] ZINC000042709435 170112300 /nfs/dbraw/zinc/11/23/00/170112300.db2.gz HBKAQICIYLEJDC-SECBINFHSA-N 0 0 245.323 0.348 10 0 BCAERN CC[NH2+]CCc1nc(CC(=O)[O-])cs1 ZINC000049815656 170118495 /nfs/dbraw/zinc/11/84/95/170118495.db2.gz KEICHGZQNYTVFL-UHFFFAOYSA-N 0 0 214.290 0.922 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)NC(C)(C)CCC(=O)[O-] ZINC000061268141 170119109 /nfs/dbraw/zinc/11/91/09/170119109.db2.gz KBUOQNORIATXCA-SECBINFHSA-N 0 0 244.335 0.992 10 0 BCAERN CCNS(=O)(=O)c1c(F)cc(N)cc1F ZINC000037928205 170136274 /nfs/dbraw/zinc/13/62/74/170136274.db2.gz QHRXAAXMCFYSEZ-UHFFFAOYSA-N 0 0 236.243 0.845 10 0 BCAERN CCNS(=O)(=O)c1ccsc1CO ZINC000020608929 170136736 /nfs/dbraw/zinc/13/67/36/170136736.db2.gz MCMZXFABFZOQJD-UHFFFAOYSA-N 0 0 221.303 0.539 10 0 BCAERN CCNS(=O)(=O)c1cccc(N)c1C ZINC000021810720 170137119 /nfs/dbraw/zinc/13/71/19/170137119.db2.gz MQCLCDHGUUCRQE-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN CCNS(=O)(=O)c1ccc(OC)cc1N ZINC000021060963 170137299 /nfs/dbraw/zinc/13/72/99/170137299.db2.gz RAUJEMYNDFSKNH-UHFFFAOYSA-N 0 0 230.289 0.576 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N(CCC(=O)[O-])C1CC1 ZINC000061273351 170157005 /nfs/dbraw/zinc/15/70/05/170157005.db2.gz SKRSZZBDLHLDIH-SECBINFHSA-N 0 0 242.319 0.840 10 0 BCAERN O=S(=O)(CCC1CCC1)NC1CC(CO)C1 ZINC000660145834 411545611 /nfs/dbraw/zinc/54/56/11/411545611.db2.gz BLYBBFNSNKARJZ-UHFFFAOYSA-N 0 0 247.360 0.867 10 0 BCAERN CCN[C@H](c1cn[nH]c1)c1nccn1C ZINC000062779823 170165321 /nfs/dbraw/zinc/16/53/21/170165321.db2.gz OSZTYWREDPWTDA-SECBINFHSA-N 0 0 205.265 0.842 10 0 BCAERN COc1cc(CN2C[C@@H](O)C[C@@H]2CO)sn1 ZINC000660149248 411546004 /nfs/dbraw/zinc/54/60/04/411546004.db2.gz VXLZURGCPYDXLK-SFYZADRCSA-N 0 0 244.316 0.079 10 0 BCAERN CCNc1cc(S(N)(=O)=O)ccc1OC ZINC000037135031 170172964 /nfs/dbraw/zinc/17/29/64/170172964.db2.gz IMFNPDWWHAGXCB-UHFFFAOYSA-N 0 0 230.289 0.774 10 0 BCAERN CCNc1ccc(C(=O)N[C@@H](C)C(N)=O)cn1 ZINC000050753807 170173484 /nfs/dbraw/zinc/17/34/84/170173484.db2.gz BGBSHGVBARBWDY-ZETCQYMHSA-N 0 0 236.275 0.117 10 0 BCAERN CCNc1ccc(C(=O)N[C@H](C)C(=O)NC)cc1 ZINC000050787676 170173728 /nfs/dbraw/zinc/17/37/28/170173728.db2.gz VKVWGEHJKIAUME-SECBINFHSA-N 0 0 249.314 0.983 10 0 BCAERN CCNc1cncc(S(=O)(=O)NC)c1 ZINC000062431105 170175294 /nfs/dbraw/zinc/17/52/94/170175294.db2.gz LANJGKMEBXSHAK-UHFFFAOYSA-N 0 0 215.278 0.422 10 0 BCAERN CCNc1nc2c(ncnc2N)n1CC ZINC000036467169 170176763 /nfs/dbraw/zinc/17/67/63/170176763.db2.gz QNBDNRXFNRVSEU-UHFFFAOYSA-N 0 0 206.253 0.860 10 0 BCAERN CCNc1nc(OC)nc(N(C#N)CC)n1 ZINC000016856728 170177134 /nfs/dbraw/zinc/17/71/34/170177134.db2.gz OJLBLWLBOCVQPW-UHFFFAOYSA-N 0 0 222.252 0.619 10 0 BCAERN CCOC(=O)C(=O)c1ccc2c(c1)CC(=O)N2 ZINC000042898675 170185102 /nfs/dbraw/zinc/18/51/02/170185102.db2.gz YDGWKNNUPSUILA-UHFFFAOYSA-N 0 0 233.223 0.927 10 0 BCAERN CCOC(=O)C1CCN(C(N)=O)CC1 ZINC000026516848 170192949 /nfs/dbraw/zinc/19/29/49/170192949.db2.gz NVUZQOAIYGQCFR-UHFFFAOYSA-N 0 0 200.238 0.340 10 0 BCAERN CCOC(=O)CCCNC(=O)[C@H](C)COC ZINC000103426521 170202257 /nfs/dbraw/zinc/20/22/57/170202257.db2.gz PRLWQTSKUWRXNI-SECBINFHSA-N 0 0 231.292 0.728 10 0 BCAERN CCOC(=O)CCN(C)C(=O)CC(N)=S ZINC000045647607 170203578 /nfs/dbraw/zinc/20/35/78/170203578.db2.gz JJDNHFNADCJKRX-UHFFFAOYSA-N 0 0 232.305 0.074 10 0 BCAERN CCOC(=O)CCc1c(C)nc(N)[nH]c1=O ZINC000012652799 170211515 /nfs/dbraw/zinc/21/15/15/170211515.db2.gz IJEFSCNKODNQQM-UHFFFAOYSA-N 0 0 225.248 0.156 10 0 BCAERN CCOC(=O)CNC(=O)N(CC)[C@@H](C)COC ZINC000042248689 170222970 /nfs/dbraw/zinc/22/29/70/170222970.db2.gz CQVZJXNSMIGSAH-VIFPVBQESA-N 0 0 246.307 0.616 10 0 BCAERN CCOC(=O)CNC(=O)NC[C@H]1CCCCO1 ZINC000042826904 170223015 /nfs/dbraw/zinc/22/30/15/170223015.db2.gz PNSKWLQQNNVBBP-SECBINFHSA-N 0 0 244.291 0.418 10 0 BCAERN CCOC(=O)CNC(=O)N(C)Cc1ccco1 ZINC000035122305 170223426 /nfs/dbraw/zinc/22/34/26/170223426.db2.gz GVUAQCCNUSXSLG-UHFFFAOYSA-N 0 0 240.259 0.984 10 0 BCAERN CCOC(=O)CNC(=O)c1cnoc1C ZINC000037472750 170224808 /nfs/dbraw/zinc/22/48/08/170224808.db2.gz USNGCZQHABRURJ-UHFFFAOYSA-N 0 0 212.205 0.276 10 0 BCAERN CCOC(=O)CNc1ccnc(C(N)=O)c1 ZINC000037472712 170227672 /nfs/dbraw/zinc/22/76/72/170227672.db2.gz YFHOPNNOPKFNEC-UHFFFAOYSA-N 0 0 223.232 0.156 10 0 BCAERN CCOC(=O)Cc1c[nH]c(=O)c(C=O)c1 ZINC000095774007 170235083 /nfs/dbraw/zinc/23/50/83/170235083.db2.gz FUKHPXISCOCPLB-UHFFFAOYSA-N 0 0 209.201 0.293 10 0 BCAERN CCOC(=O)N(CC)[C@H]1CCS(=O)(=O)C1 ZINC000070242015 170238676 /nfs/dbraw/zinc/23/86/76/170238676.db2.gz QKADVUARIVXOSI-QMMMGPOBSA-N 0 0 235.305 0.652 10 0 BCAERN CCOC(=O)N1CCC2(C[C@H](O)CO2)CC1 ZINC000038764009 170239573 /nfs/dbraw/zinc/23/95/73/170239573.db2.gz UARTZSLRRHJQMX-VIFPVBQESA-N 0 0 229.276 0.759 10 0 BCAERN CCOC(=O)Nc1cc(=O)c(N)c(N)[nH]1 ZINC000039423290 170243401 /nfs/dbraw/zinc/24/34/01/170243401.db2.gz VTSNAMTVIFIWFT-UHFFFAOYSA-N 0 0 212.209 0.108 10 0 BCAERN CCOC(=O)[C@@H](N)COc1ccccc1CO ZINC000104342795 170253720 /nfs/dbraw/zinc/25/37/20/170253720.db2.gz UUWHWOVRKAYQEB-JTQLQIEISA-N 0 0 239.271 0.448 10 0 BCAERN CCOC(=O)[C@@H](NC)c1nccs1 ZINC000076186987 170255309 /nfs/dbraw/zinc/25/53/09/170255309.db2.gz ZNHUBNOJICGWTG-LURJTMIESA-N 0 0 200.263 0.967 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)NC[C@H]1CC(C)C ZINC000059083304 170257076 /nfs/dbraw/zinc/25/70/76/170257076.db2.gz XIJZITDBXHJYII-BDAKNGLRSA-N 0 0 213.277 0.958 10 0 BCAERN CCOC(=O)[C@@H]1CCCCN1C(=O)CC(C)=O ZINC000037790653 170257605 /nfs/dbraw/zinc/25/76/05/170257605.db2.gz PVFGSPFZTHONOC-JTQLQIEISA-N 0 0 241.287 0.910 10 0 BCAERN CCOC(=O)[C@@H]1CCCN(Cc2ncno2)C1 ZINC000055487562 170258202 /nfs/dbraw/zinc/25/82/02/170258202.db2.gz BSEXXWUDAXZYPF-SECBINFHSA-N 0 0 239.275 0.845 10 0 BCAERN CCOC(=O)[C@@]1(N)COc2cc(O)ccc21 ZINC000037459876 170262950 /nfs/dbraw/zinc/26/29/50/170262950.db2.gz HTYFHDSOSVHUGB-LLVKDONJSA-N 0 0 223.228 0.502 10 0 BCAERN CCOC(=O)[C@@]1(CO)C(=O)Nc2ccccc21 ZINC000002032270 170262988 /nfs/dbraw/zinc/26/29/88/170262988.db2.gz GEVDZPVPCSKFDW-GFCCVEGCSA-N 0 0 235.239 0.432 10 0 BCAERN CCOC(=O)[C@@]1(O)c2ccccc2C(=O)N1C ZINC000098178121 170263250 /nfs/dbraw/zinc/26/32/50/170263250.db2.gz JILHGVIIRAXRTF-LBPRGKRZSA-N 0 0 235.239 0.480 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)Cc1ccccn1 ZINC000049497082 170267455 /nfs/dbraw/zinc/26/74/55/170267455.db2.gz ULFOGNXYESQPQE-VIFPVBQESA-N 0 0 236.271 0.692 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)OC ZINC000043627959 170268089 /nfs/dbraw/zinc/26/80/89/170268089.db2.gz CIDZKSFVMUEPKF-BQBZGAKWSA-N 0 0 203.238 0.089 10 0 BCAERN CCOC(=O)[C@H](C)n1ncc(C)cc1=O ZINC000115475896 170270409 /nfs/dbraw/zinc/27/04/09/170270409.db2.gz DYCPOHVCMCFCJK-QMMMGPOBSA-N 0 0 210.233 0.676 10 0 BCAERN CCOC(=O)[C@H](N)Cc1nccs1 ZINC000044340966 170274650 /nfs/dbraw/zinc/27/46/50/170274650.db2.gz RZQBNUFPRVVUDR-ZCFIWIBFSA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@H](N)CSCCOC ZINC000045550776 170275039 /nfs/dbraw/zinc/27/50/39/170275039.db2.gz BMIGIKSQDWPSTD-SSDOTTSWSA-N 0 0 207.295 0.256 10 0 BCAERN CCOC(=O)[C@H]1CN(C(=O)OCC)CCC1=O ZINC000039223915 170282243 /nfs/dbraw/zinc/28/22/43/170282243.db2.gz AOGHILIGDLQRGI-QMMMGPOBSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)[C@H]1NC[C@@H](O)c2cc(O)ccc21 ZINC000031771475 170282630 /nfs/dbraw/zinc/28/26/30/170282630.db2.gz OAYKONALAFMHSQ-MNOVXSKESA-N 0 0 237.255 0.633 10 0 BCAERN CCOC(=O)[C@]1(N)COc2cc(O)ccc21 ZINC000037459875 170286054 /nfs/dbraw/zinc/28/60/54/170286054.db2.gz HTYFHDSOSVHUGB-NSHDSACASA-N 0 0 223.228 0.502 10 0 BCAERN CCOC(=O)[C@]12C=CC(=O)N[C@@]1(O)CCCC2 ZINC000095883951 170286940 /nfs/dbraw/zinc/28/69/40/170286940.db2.gz XPTURZQOXLSXHN-NWDGAFQWSA-N 0 0 239.271 0.485 10 0 BCAERN CCOC(=O)c1c2n(c(=O)c(C)c1O)CCC2 ZINC000006403660 170289067 /nfs/dbraw/zinc/28/90/67/170289067.db2.gz OUSTXEWBSUEZTG-UHFFFAOYSA-N 0 0 237.255 0.985 10 0 BCAERN CCOC(=O)c1c[nH]c(=O)c2c(C)[nH]nc21 ZINC000089220363 170289827 /nfs/dbraw/zinc/28/98/27/170289827.db2.gz WXFGKSMLQJWMFN-UHFFFAOYSA-N 0 0 221.216 0.736 10 0 BCAERN CCOC(=O)c1c[nH]nc1OCOC ZINC000039090727 170289843 /nfs/dbraw/zinc/28/98/43/170289843.db2.gz CPMKZJRAWAYBOD-UHFFFAOYSA-N 0 0 200.194 0.569 10 0 BCAERN CCOC(=O)c1cc2c([nH]c1=O)CCC2=O ZINC000049474113 170293712 /nfs/dbraw/zinc/29/37/12/170293712.db2.gz JWRFUJVPUYOQDM-UHFFFAOYSA-N 0 0 221.212 0.681 10 0 BCAERN CCOC(=O)c1ccc(N[C@H](C)C(N)=O)nc1 ZINC000035795797 170296921 /nfs/dbraw/zinc/29/69/21/170296921.db2.gz JXNROKBOXXBGDJ-SSDOTTSWSA-N 0 0 237.259 0.544 10 0 BCAERN CCOC(=O)c1cnc(CNC=O)s1 ZINC000090676723 170301554 /nfs/dbraw/zinc/30/15/54/170301554.db2.gz RFBUTNFRLMYWFL-UHFFFAOYSA-N 0 0 214.246 0.566 10 0 BCAERN CCOC(=O)c1cnc2nc(CO)nn2c1C ZINC000072417179 170302261 /nfs/dbraw/zinc/30/22/61/170302261.db2.gz VWYKBQFUAREPKA-UHFFFAOYSA-N 0 0 236.231 0.102 10 0 BCAERN CCOC(=O)c1cnc2ncnn2c1COC ZINC000049474103 170302767 /nfs/dbraw/zinc/30/27/67/170302767.db2.gz ANQBYRZSFPMLRE-UHFFFAOYSA-N 0 0 236.231 0.447 10 0 BCAERN CCOC(=O)c1nc(C)n(-c2ccon2)c1N ZINC000061684172 170307120 /nfs/dbraw/zinc/30/71/20/170307120.db2.gz UTWXVQDAJIYFAQ-UHFFFAOYSA-N 0 0 236.231 0.928 10 0 BCAERN CCOC(=O)c1nc2cc(N)ccn2n1 ZINC000168342250 170307618 /nfs/dbraw/zinc/30/76/18/170307618.db2.gz ZQERXZUIRMJSTA-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCOC(=O)c1nc(OC)nnc1Cl ZINC000095762166 170307812 /nfs/dbraw/zinc/30/78/12/170307812.db2.gz WFHSWULOZFKEBH-UHFFFAOYSA-N 0 0 217.612 0.710 10 0 BCAERN CCOC(=O)c1ncn([C@@H]2CCCOC2)c1N ZINC000103956015 170308740 /nfs/dbraw/zinc/30/87/40/170308740.db2.gz YYLLWJJEJRILRU-MRVPVSSYSA-N 0 0 239.275 0.994 10 0 BCAERN CCOC(=O)c1nn(C)c(N)c1Br ZINC000026466522 170309107 /nfs/dbraw/zinc/30/91/07/170309107.db2.gz NSSBDZHCWARRIN-UHFFFAOYSA-N 0 0 248.080 0.942 10 0 BCAERN CCOC1CN(C(=O)[C@]2(OC)CCOC2)C1 ZINC000341232835 170335520 /nfs/dbraw/zinc/33/55/20/170335520.db2.gz YUNSLPQTGAUQAW-NSHDSACASA-N 0 0 229.276 0.039 10 0 BCAERN CCOCC(=O)N(C)c1ccncc1N ZINC000042140724 170338712 /nfs/dbraw/zinc/33/87/12/170338712.db2.gz MEOMFHNTIGFGAV-UHFFFAOYSA-N 0 0 209.249 0.663 10 0 BCAERN CCOCCN1CCN(C(=O)COC)C[C@H]1C ZINC000117281473 170399437 /nfs/dbraw/zinc/39/94/37/170399437.db2.gz QXSUZVPEEWDVQM-LLVKDONJSA-N 0 0 244.335 0.202 10 0 BCAERN Cc1nc(CN[C@H]2CCC(=O)N[C@H]2C)co1 ZINC000660480406 411591018 /nfs/dbraw/zinc/59/10/18/411591018.db2.gz UFIPOTBPQPAPIF-XVKPBYJWSA-N 0 0 223.276 0.740 10 0 BCAERN CCO[C@@H]1C[C@H]2CS(=O)(=O)C[C@@H]2O1 ZINC000039099473 170495696 /nfs/dbraw/zinc/49/56/96/170495696.db2.gz JXSIKHOPYRAAQT-FXQIFTODSA-N 0 0 206.263 0.183 10 0 BCAERN CCOc1cccc(O[C@H](C[NH3+])C(=O)[O-])c1 ZINC000077338127 170583753 /nfs/dbraw/zinc/58/37/53/170583753.db2.gz BRRPFOOWTUFRMB-SNVBAGLBSA-N 0 0 225.244 0.876 10 0 BCAERN CCOc1nc(N)nc2ncc(C(=O)CC)nc21 ZINC000082310941 170602848 /nfs/dbraw/zinc/60/28/48/170602848.db2.gz PLLRQJVWCXFXBN-UHFFFAOYSA-N 0 0 247.258 0.993 10 0 BCAERN CC[C@](C)(CCO)Nc1cc(C#N)cnn1 ZINC000396915762 411754487 /nfs/dbraw/zinc/75/44/87/411754487.db2.gz SVZDJXZWCJEEKU-LLVKDONJSA-N 0 0 220.276 1.311 10 0 BCAERN Cc1nc(C)c(F)c(NCCCCO)n1 ZINC000336744379 411760171 /nfs/dbraw/zinc/76/01/71/411760171.db2.gz ZGXDEHQINVSNIB-UHFFFAOYSA-N 0 0 213.256 1.417 10 0 BCAERN Cc1nc(C)c(F)c(NCc2nc[nH]n2)n1 ZINC000336721705 411760190 /nfs/dbraw/zinc/76/01/90/411760190.db2.gz ZYNGBPHGMYPMMU-UHFFFAOYSA-N 0 0 222.227 0.963 10 0 BCAERN Cc1nc(Cl)nc(NC[C@@H](C)O)n1 ZINC000575492416 411764751 /nfs/dbraw/zinc/76/47/51/411764751.db2.gz GDNXVSLMYYFXID-SCSAIBSYSA-N 0 0 202.645 0.626 10 0 BCAERN CCS(=O)(=O)c1nncn1C(C)C ZINC000306299185 170624457 /nfs/dbraw/zinc/62/44/57/170624457.db2.gz YBABFCFBDWCJEW-UHFFFAOYSA-N 0 0 203.267 0.653 10 0 BCAERN CCOC(=O)c1ccn2nc(N)nc2c1 ZINC000575442118 411864459 /nfs/dbraw/zinc/86/44/59/411864459.db2.gz JFZGOYNTTPESIR-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 in-vitro BCAERN CCc1cnc(CN2CCOC[C@@H]2CO)o1 ZINC000661563909 411803224 /nfs/dbraw/zinc/80/32/24/411803224.db2.gz BBYQRDCLBNXJQT-VIFPVBQESA-N 0 0 226.276 0.430 10 0 BCAERN CCn1ccnc1CNc1nc(C)n(C)n1 ZINC000381296266 411813749 /nfs/dbraw/zinc/81/37/49/411813749.db2.gz GMZCTGPEGCEWCM-UHFFFAOYSA-N 0 0 220.280 0.952 10 0 BCAERN CC(C)(O)Cn1nc(N)nc1Br ZINC000575454411 411865865 /nfs/dbraw/zinc/86/58/65/411865865.db2.gz VUYOQZATBBURLP-UHFFFAOYSA-N 0 0 235.085 0.394 10 0 BCAERN Cc1cnc(N[C@@H]2CCNC2=O)nc1C ZINC000664134661 411865918 /nfs/dbraw/zinc/86/59/18/411865918.db2.gz MQMKXOPXQXHHAE-MRVPVSSYSA-N 0 0 206.249 0.394 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1c[nH]nc1N ZINC000616658369 411851133 /nfs/dbraw/zinc/85/11/33/411851133.db2.gz SGGXKRMNPSWCTQ-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccnc(N)c2)CC1 ZINC000616666528 411854123 /nfs/dbraw/zinc/85/41/23/411854123.db2.gz WYKIRAZWZNVVMG-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCO[C@@H](c2c[nH]nc2N)CC1 ZINC000616666378 411854367 /nfs/dbraw/zinc/85/43/67/411854367.db2.gz PXNIXGDCPSOJLB-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N(C)C(C)(C)c1cc(N)nn1C ZINC000584591078 411855646 /nfs/dbraw/zinc/85/56/46/411855646.db2.gz PZEIPYVWSKXLIY-UHFFFAOYSA-N 0 0 210.281 0.716 10 0 BCAERN CC(=O)N1CC[C@@H](c2cc(=O)[nH]c(N)n2)C1 ZINC000630723411 411855900 /nfs/dbraw/zinc/85/59/00/411855900.db2.gz JWJTVGXQWJDDMH-SSDOTTSWSA-N 0 0 222.248 0.100 10 0 BCAERN CC(=O)N1CC[C@H](c2cc(=O)[nH]c(N)n2)C1 ZINC000630723413 411856077 /nfs/dbraw/zinc/85/60/77/411856077.db2.gz JWJTVGXQWJDDMH-ZETCQYMHSA-N 0 0 222.248 0.100 10 0 BCAERN CC(C)n1c(N)nnc1S[C@@H]1CCNC1=O ZINC000381499909 411886581 /nfs/dbraw/zinc/88/65/81/411886581.db2.gz CLXLRFSWDIHVGF-ZCFIWIBFSA-N 0 0 241.320 0.422 10 0 BCAERN CN1CC[C@H](c2ccc(N)nc2)CC1=O ZINC000584627182 411895614 /nfs/dbraw/zinc/89/56/14/411895614.db2.gz OJAJZALJAGALOR-QMMMGPOBSA-N 0 0 205.261 1.000 10 0 BCAERN CN1CC[C@@H](c2ccc(N)nc2)CC1=O ZINC000584627181 411897074 /nfs/dbraw/zinc/89/70/74/411897074.db2.gz OJAJZALJAGALOR-MRVPVSSYSA-N 0 0 205.261 1.000 10 0 BCAERN C[C@@H](NC(=O)c1ncccc1N)[C@@H]1CCCO1 ZINC000132334021 411897425 /nfs/dbraw/zinc/89/74/25/411897425.db2.gz NVSGJUHVUZEQQZ-SCZZXKLOSA-N 0 0 235.287 0.961 10 0 BCAERN CO[C@H]1C[C@@H]1c1nc(N)nc(Cl)n1 ZINC000575459190 411898821 /nfs/dbraw/zinc/89/88/21/411898821.db2.gz BIBWGWPKANDNJC-IMJSIDKUSA-N 0 0 200.629 0.610 10 0 BCAERN CO[C@@]1(C)C[C@@H]1N1C(=S)N=NC1N ZINC000575458400 411898948 /nfs/dbraw/zinc/89/89/48/411898948.db2.gz QMFALRZBZFZTFX-FFWSUHOLSA-N 0 0 200.267 0.499 10 0 BCAERN CO[C@@H]1C[C@@H]1c1nc(N)nc(Cl)n1 ZINC000575459191 411899739 /nfs/dbraw/zinc/89/97/39/411899739.db2.gz BIBWGWPKANDNJC-IUYQGCFVSA-N 0 0 200.629 0.610 10 0 BCAERN CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ccccn1 ZINC000664269233 411906157 /nfs/dbraw/zinc/90/61/57/411906157.db2.gz YHFXIAGRZBSMPM-DTWKUNHWSA-N 0 0 242.300 0.306 10 0 BCAERN COC(=O)N1CCC[C@@H]1c1cc(N)n[nH]1 ZINC000616607222 411908792 /nfs/dbraw/zinc/90/87/92/411908792.db2.gz MCSASKGTTSIMSL-SSDOTTSWSA-N 0 0 210.237 0.895 10 0 BCAERN CC[C@@H](C)[C@H](NC(=O)[C@]1(C)CC[NH2+]C1)C(=O)[O-] ZINC000062897794 170796273 /nfs/dbraw/zinc/79/62/73/170796273.db2.gz CQWSPIWYHYJQPJ-VDDIYKPWSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@@H](CO)NC(=O)c1sc(N)nc1C ZINC000055171357 170839929 /nfs/dbraw/zinc/83/99/29/170839929.db2.gz UQGRXGXXUCBYCH-LURJTMIESA-N 0 0 229.305 0.534 10 0 BCAERN CC(C)N1CCO[C@H](c2c[nH]nc2N)C1 ZINC000616646644 411871309 /nfs/dbraw/zinc/87/13/09/411871309.db2.gz KOKNEANUUWAZLL-VIFPVBQESA-N 0 0 210.281 0.774 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cc(N)n[nH]1 ZINC000616633285 411872148 /nfs/dbraw/zinc/87/21/48/411872148.db2.gz OFPXFZGHLXUQDJ-SSDOTTSWSA-N 0 0 230.293 0.088 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1c[nH]nc1N ZINC000616633280 411872733 /nfs/dbraw/zinc/87/27/33/411872733.db2.gz OADLKTGCHNCDOB-SSDOTTSWSA-N 0 0 230.293 0.088 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)NC2CC(CO)C2)c1 ZINC000664471859 411969946 /nfs/dbraw/zinc/96/99/46/411969946.db2.gz DBWFMNYBBIFFJX-UHFFFAOYSA-N 0 0 236.271 0.718 10 0 BCAERN NC(=O)N1CC[C@H](c2ccc(N)nc2)C1 ZINC000616611190 411975770 /nfs/dbraw/zinc/97/57/70/411975770.db2.gz OOBJPGAVFAFAON-QMMMGPOBSA-N 0 0 206.249 0.532 10 0 BCAERN Nc1nc(=NCC2CSC2)s[nH]1 ZINC000575489438 411978847 /nfs/dbraw/zinc/97/88/47/411978847.db2.gz DPIPESFBWWAWTN-UHFFFAOYSA-N 0 0 202.308 0.317 10 0 BCAERN Nc1nc(NC2CSC2)ncc1F ZINC000575580790 411986192 /nfs/dbraw/zinc/98/61/92/411986192.db2.gz XFCLVYQQCAXTQF-UHFFFAOYSA-N 0 0 200.242 0.725 10 0 BCAERN Nc1ncnc(NC2CC(CO)C2)c1Cl ZINC000664646580 412004687 /nfs/dbraw/zinc/00/46/87/412004687.db2.gz YOCFECBUFCCOGK-UHFFFAOYSA-N 0 0 228.683 0.895 10 0 BCAERN OCC1CC(Nc2ncnc3nc[nH]c32)C1 ZINC000664644738 412005331 /nfs/dbraw/zinc/00/53/31/412005331.db2.gz IGPNVGWBGIIOPR-UHFFFAOYSA-N 0 0 219.248 0.536 10 0 BCAERN CNC(=O)c1ccc(NC2CC(CO)C2)nn1 ZINC000664645693 412005363 /nfs/dbraw/zinc/00/53/63/412005363.db2.gz RLFKFQCZLZAMAN-UHFFFAOYSA-N 0 0 236.275 0.019 10 0 BCAERN Nc1ccc([C@H]2CN(CCO)CCO2)cn1 ZINC000616644548 411960785 /nfs/dbraw/zinc/96/07/85/411960785.db2.gz FKUHHWAWNPIUIO-SNVBAGLBSA-N 0 0 223.276 0.029 10 0 BCAERN CC[C@@H]1CCN1S(=O)(=O)[C@H]1CCCOC1 ZINC000336579707 171027097 /nfs/dbraw/zinc/02/70/97/171027097.db2.gz GXKKKQPHFDAOHL-ZJUUUORDSA-N 0 0 233.333 0.980 10 0 BCAERN CC[C@@H]1CC[C@@]2(C[C@H](O)[C@@H](CO)CO2)OC1 ZINC000005923340 171045310 /nfs/dbraw/zinc/04/53/10/171045310.db2.gz VDWRKBZMQNPUOB-NOOOWODRSA-N 0 0 230.304 0.909 10 0 BCAERN CC[C@@H]1CC[C@@]2(C[C@H](O)[C@H](CO)CO2)OC1 ZINC000005923339 171045361 /nfs/dbraw/zinc/04/53/61/171045361.db2.gz VDWRKBZMQNPUOB-WISYIIOYSA-N 0 0 230.304 0.909 10 0 in-man BCAERN CC[C@@H]1CC[C@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000124501495 171051829 /nfs/dbraw/zinc/05/18/29/171051829.db2.gz HDPNYDIQIMQRQR-IVZWLZJFSA-N 0 0 224.304 0.912 10 0 BCAERN CC[C@@H]1CN(C(=O)N(C)C)CCN1CCOC ZINC000117308343 171065281 /nfs/dbraw/zinc/06/52/81/171065281.db2.gz XYZJGCZYFXFSER-LLVKDONJSA-N 0 0 243.351 0.711 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@]2(OC)CCOC2)C[C@@H]1O ZINC000353471135 171069479 /nfs/dbraw/zinc/06/94/79/171069479.db2.gz GHVJIOZXMWWQHX-SCVCMEIPSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1CN(C(=O)c2ccnc(N)c2)CCO1 ZINC000050703245 171071643 /nfs/dbraw/zinc/07/16/43/171071643.db2.gz HPLWPDMQADJORD-SNVBAGLBSA-N 0 0 235.287 0.915 10 0 BCAERN CC[C@@H]1CN(C(=O)c2cccnc2N)CCN1C ZINC000111237301 171071716 /nfs/dbraw/zinc/07/17/16/171071716.db2.gz VPZWJNDEYQOEIT-SNVBAGLBSA-N 0 0 248.330 0.830 10 0 BCAERN CC[C@@H]1CN(C(=O)c2csc(N)n2)CCO1 ZINC000055185549 171074563 /nfs/dbraw/zinc/07/45/63/171074563.db2.gz NTYQDVZWVPUZRW-SSDOTTSWSA-N 0 0 241.316 0.976 10 0 BCAERN CC[C@@](C)([NH3+])c1noc([C@H]2COCCO2)n1 ZINC000055305605 171172223 /nfs/dbraw/zinc/17/22/23/171172223.db2.gz LPNFBZOVROKCLO-GMSGAONNSA-N 0 0 227.264 0.741 10 0 BCAERN CC[C@@](C)([NH3+])c1noc([C@@H]2COCCO2)n1 ZINC000055305601 171172275 /nfs/dbraw/zinc/17/22/75/171172275.db2.gz LPNFBZOVROKCLO-OIBJUYFYSA-N 0 0 227.264 0.741 10 0 BCAERN CC[C@@]1(C(=O)NC[C@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062861171 171195836 /nfs/dbraw/zinc/19/58/36/171195836.db2.gz UAXSHXRBDPUTJO-JOYOIKCWSA-N 0 0 242.319 0.603 10 0 BCAERN CC[C@@]1(C(=O)N[C@H](C(=O)[O-])C(C)C)CC[NH2+]C1 ZINC000062897671 171195887 /nfs/dbraw/zinc/19/58/87/171195887.db2.gz LPUDVOHVUNXGJO-JOYOIKCWSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@@]1(c2ccc(N)cc2)C[C@H](N)C(=O)NC1=O ZINC000095588087 171216259 /nfs/dbraw/zinc/21/62/59/171216259.db2.gz INRQAACYWIXGBF-GWCFXTLKSA-N 0 0 247.298 0.290 10 0 BCAERN CC[C@@]1(c2ccc(N)cc2)C[C@@H](N)C(=O)NC1=O ZINC000095588089 171216330 /nfs/dbraw/zinc/21/63/30/171216330.db2.gz INRQAACYWIXGBF-MFKMUULPSA-N 0 0 247.298 0.290 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1CCC(C(N)=O)CC1 ZINC000035055770 171236659 /nfs/dbraw/zinc/23/66/59/171236659.db2.gz NZRSDMGIJQRRJC-MRVPVSSYSA-N 0 0 214.265 0.047 10 0 BCAERN CC[C@H](C(N)=O)n1cc(Br)c(N)n1 ZINC000061677415 171246025 /nfs/dbraw/zinc/24/60/25/171246025.db2.gz ZIWJZNZKKBVAGL-RXMQYKEDSA-N 0 0 247.096 0.664 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337779084 171253321 /nfs/dbraw/zinc/25/33/21/171253321.db2.gz LBDMULUXSCZCEX-DJLDLDEBSA-N 0 0 212.293 0.816 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337779082 171253833 /nfs/dbraw/zinc/25/38/33/171253833.db2.gz LBDMULUXSCZCEX-CIUDSAMLSA-N 0 0 212.293 0.816 10 0 BCAERN CC[C@H](C)N(CCOC)C(=O)c1n[nH]cc1N ZINC000062812031 171315676 /nfs/dbraw/zinc/31/56/76/171315676.db2.gz BDLFDCBVJQRMDG-QMMMGPOBSA-N 0 0 240.307 0.879 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)[C@H](C)COC ZINC000103384066 171322261 /nfs/dbraw/zinc/32/22/61/171322261.db2.gz CVMUWEMBLLXBRK-ZJUUUORDSA-N 0 0 244.335 0.690 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)COC ZINC000103387566 171334350 /nfs/dbraw/zinc/33/43/50/171334350.db2.gz XYDUISMZRCNFJN-GUBZILKMSA-N 0 0 244.335 0.688 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(N)=O ZINC000070237166 171335556 /nfs/dbraw/zinc/33/55/56/171335556.db2.gz LMBDBGDUUMLDHQ-IUCAKERBSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@H](C)Nc1c(N)n(CC)c(=O)[nH]c1=O ZINC000037486345 171349937 /nfs/dbraw/zinc/34/99/37/171349937.db2.gz PCXMALCZMOZYEQ-LURJTMIESA-N 0 0 226.280 0.349 10 0 BCAERN CC[C@H](C)[C@@H](C)NC(=O)c1nonc1N ZINC000054432361 171364331 /nfs/dbraw/zinc/36/43/31/171364331.db2.gz YAUKRISTUOFEDO-NTSWFWBYSA-N 0 0 212.253 0.816 10 0 BCAERN CC[C@H](C)[C@@H](C)n1c(N)cc(=O)[nH]c1=O ZINC000042556755 171367630 /nfs/dbraw/zinc/36/76/30/171367630.db2.gz UMNNJBPQCISVNT-NKWVEPMBSA-N 0 0 211.265 0.726 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)OC ZINC000037804237 171369868 /nfs/dbraw/zinc/36/98/68/171369868.db2.gz BASVVINIBFXIGN-IVZWLZJFSA-N 0 0 242.319 0.524 10 0 BCAERN C[C@@H]1COC[C@@H]1NC1N=NC(=S)S1 ZINC000575488254 412139389 /nfs/dbraw/zinc/13/93/89/412139389.db2.gz RCHRBYNHDYEZSY-UHNVWZDZSA-N 0 0 217.319 1.274 10 0 BCAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)NC(C)C ZINC000046346356 171399095 /nfs/dbraw/zinc/39/90/95/171399095.db2.gz NFCGCPXUMQWEFL-YUMQZZPRSA-N 0 0 215.297 0.594 10 0 BCAERN CC[C@H](CO)NC(=O)c1cc(N)cnc1C ZINC000038095119 171448984 /nfs/dbraw/zinc/44/89/84/171448984.db2.gz TZMHAJRYRABWOR-SECBINFHSA-N 0 0 223.276 0.473 10 0 BCAERN CC[C@H](CO)NC(=O)c1cc(N)cn1C ZINC000036863022 171449404 /nfs/dbraw/zinc/44/94/04/171449404.db2.gz XYMQYHDXPWIZGK-MRVPVSSYSA-N 0 0 211.265 0.108 10 0 BCAERN CC(=O)N1CCCO[C@@H](Nc2cc[nH]n2)C1 ZINC000616654882 412152375 /nfs/dbraw/zinc/15/23/75/412152375.db2.gz LCOWCEGEIWGTKM-SNVBAGLBSA-N 0 0 224.264 0.417 10 0 BCAERN CN1C[C@H](CNC(=O)c2cccc(N)c2)CC1=O ZINC000662695609 412274409 /nfs/dbraw/zinc/27/44/09/412274409.db2.gz OEMIIZHJEASMRU-VIFPVBQESA-N 0 0 247.298 0.477 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)N1CCCCCC1 ZINC000665344454 412276767 /nfs/dbraw/zinc/27/67/67/412276767.db2.gz JKAMIANCWMLMEA-SECBINFHSA-N 0 0 225.292 0.461 10 0 BCAERN CC(C)(C)[C@@H](O)CNc1cc(C#N)cnn1 ZINC000396945784 412223091 /nfs/dbraw/zinc/22/30/91/412223091.db2.gz KUIUDKYNYNLMKO-VIFPVBQESA-N 0 0 220.276 1.167 10 0 BCAERN CCn1ccc(NC(=O)[C@H]2CC(F)(F)CN2)n1 ZINC000662641946 412253862 /nfs/dbraw/zinc/25/38/62/412253862.db2.gz OBSFUFCLTWRNFC-SSDOTTSWSA-N 0 0 244.245 0.839 10 0 BCAERN CC[C@H]1CO[C@H](C)CN1C(=O)CC(N)=S ZINC000042451835 171673045 /nfs/dbraw/zinc/67/30/45/171673045.db2.gz WRVSMLDRTHTGRF-SFYZADRCSA-N 0 0 230.333 0.689 10 0 BCAERN O=C(N[C@@H](CO)C1CCC1)[C@@H]1CC(F)(F)CN1 ZINC000662852542 412322873 /nfs/dbraw/zinc/32/28/73/412322873.db2.gz LMNOZFZOQUJHLY-IUCAKERBSA-N 0 0 248.273 0.261 10 0 BCAERN CC[C@@H](C)CCNC(=O)[C@@H]1COCCN1 ZINC000662855596 412325088 /nfs/dbraw/zinc/32/50/88/412325088.db2.gz JOJSVDICBDOANF-ZJUUUORDSA-N 0 0 214.309 0.527 10 0 BCAERN O=C(NCCCC1CCC1)[C@@H]1COCCN1 ZINC000662874663 412332515 /nfs/dbraw/zinc/33/25/15/412332515.db2.gz JEUOTYRRIJIVBY-NSHDSACASA-N 0 0 226.320 0.671 10 0 BCAERN O=C([C@H]1COCCN1)N1CCC[C@@H](CCF)C1 ZINC000662879637 412333406 /nfs/dbraw/zinc/33/34/06/412333406.db2.gz CNFVLKNUVKKFIN-WDEREUQCSA-N 0 0 244.310 0.573 10 0 BCAERN COC(=O)N1CCOC[C@H](Nc2cc[nH]n2)C1 ZINC000616660326 412333563 /nfs/dbraw/zinc/33/35/63/412333563.db2.gz VRSAPYCIDYREDO-MRVPVSSYSA-N 0 0 240.263 0.289 10 0 BCAERN COC(=O)N1CCO[C@H](Nc2cc[nH]n2)CC1 ZINC000616664675 412333919 /nfs/dbraw/zinc/33/39/19/412333919.db2.gz RWYSNBLUCODEIH-VIFPVBQESA-N 0 0 240.263 0.636 10 0 BCAERN CC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1COCCN1 ZINC000662929890 412348380 /nfs/dbraw/zinc/34/83/80/412348380.db2.gz IRYWGTRMBMXZMP-FGNRJIRKSA-N 0 0 238.331 0.764 10 0 BCAERN CC[C@]1(C(C)=O)SCCS1(=O)=O ZINC000205005676 171711978 /nfs/dbraw/zinc/71/19/78/171711978.db2.gz VJRBJTAGOUWRLY-ZETCQYMHSA-N 0 0 208.304 0.843 10 0 BCAERN CC[C@]1(C)[C@@H]2OC(=O)[C@@H]3[C@@H](O)[C@@H](O)CC[C@@]231 ZINC000215942879 171723494 /nfs/dbraw/zinc/72/34/94/171723494.db2.gz PNJRAYMMEKSTAW-LSBWARJXSA-N 0 0 226.272 0.460 10 0 BCAERN CC[S@](=O)Cc1ccc(C(N)=O)cc1N ZINC000040965650 171730785 /nfs/dbraw/zinc/73/07/85/171730785.db2.gz QWCDDJYWQQKEQR-OAHLLOKOSA-N 0 0 226.301 0.636 10 0 BCAERN CCc1c2n[nH]c(=O)n2c(N2CCCC2)nc1C ZINC000057330294 171741100 /nfs/dbraw/zinc/74/11/00/171741100.db2.gz JSSDQFDGWYKVID-UHFFFAOYSA-N 0 0 247.302 0.889 10 0 BCAERN CCc1c(N)nc(Cc2ccncc2)[nH]c1=O ZINC000104168221 171744453 /nfs/dbraw/zinc/74/44/53/171744453.db2.gz MSEPCZCOBCGZNL-UHFFFAOYSA-N 0 0 230.271 0.900 10 0 BCAERN CCc1cc(N)ccc1S(N)(=O)=O ZINC000083439249 171761237 /nfs/dbraw/zinc/76/12/37/171761237.db2.gz LDCKQPMQUJMTKR-UHFFFAOYSA-N 0 0 200.263 0.479 10 0 BCAERN Cc1ccnc(NCc2nc(C[NH3+])cc(=O)[nH]2)c1 ZINC000663277189 412406382 /nfs/dbraw/zinc/40/63/82/412406382.db2.gz LFUPHTDMNWUTKW-UHFFFAOYSA-N 0 0 245.286 0.956 10 0 BCAERN CCc1ccccc1OS(N)(=O)=O ZINC000039100685 171891166 /nfs/dbraw/zinc/89/11/66/171891166.db2.gz SXEQGFZRULNSKK-UHFFFAOYSA-N 0 0 201.247 0.831 10 0 BCAERN CCc1nc2s/c(=C\c3ccco3)c(=O)n2n1 ZINC000047154769 172014835 /nfs/dbraw/zinc/01/48/35/172014835.db2.gz PCSNVJAESZGCOM-VURMDHGXSA-N 0 0 247.279 0.854 10 0 BCAERN CCc1nc2nnc(-c3ccncn3)c(C)n2n1 ZINC000072452436 172015399 /nfs/dbraw/zinc/01/53/99/172015399.db2.gz BYNDVLAGDNLIBV-UHFFFAOYSA-N 0 0 241.258 0.847 10 0 BCAERN CCc1nn(C)c(-n2nc(C)nc2C)c1N ZINC000085021211 172037460 /nfs/dbraw/zinc/03/74/60/172037460.db2.gz OVSZTMLSYHJCIK-UHFFFAOYSA-N 0 0 220.280 0.762 10 0 BCAERN CCc1nnc(CN(CC)CC(=O)OC)n1C ZINC000299584844 172047419 /nfs/dbraw/zinc/04/74/19/172047419.db2.gz PILOVOCEHFXGFM-UHFFFAOYSA-N 0 0 240.307 0.372 10 0 BCAERN CCc1nnc(CN2C[C@@H](F)C[C@H]2CO)n1C ZINC000372518721 172049593 /nfs/dbraw/zinc/04/95/93/172049593.db2.gz UZAANGGKPBZSQE-IUCAKERBSA-N 0 0 242.298 0.282 10 0 BCAERN CCc1nnc(CN2C[C@H](O)[C@@H](CC)C2)n1C ZINC000341061776 172050686 /nfs/dbraw/zinc/05/06/86/172050686.db2.gz XYPCHKUCPODQTK-UWVGGRQHSA-N 0 0 238.335 0.580 10 0 BCAERN CCc1nnc(CSc2nnc(N)n2C)o1 ZINC000042583703 172054877 /nfs/dbraw/zinc/05/48/77/172054877.db2.gz QGFZCKRAOPVMEF-UHFFFAOYSA-N 0 0 240.292 0.635 10 0 BCAERN CCc1nnnn1-c1cc(N)ccc1OC ZINC000036335813 172068849 /nfs/dbraw/zinc/06/88/49/172068849.db2.gz CYLGIOWFBGKGTE-UHFFFAOYSA-N 0 0 219.248 0.816 10 0 BCAERN CCc1noc(C[C@H]2CSCC[NH2+]2)n1 ZINC000082966565 172085018 /nfs/dbraw/zinc/08/50/18/172085018.db2.gz GHGJUOAKBAQNCV-ZETCQYMHSA-N 0 0 213.306 0.880 10 0 BCAERN CCn1c(C)nnc1CN1CCC[C@@H]1CCO ZINC000336719689 172139231 /nfs/dbraw/zinc/13/92/31/172139231.db2.gz VYTXGUURCXITJY-LLVKDONJSA-N 0 0 238.335 0.953 10 0 BCAERN CCn1c(N)c(NC2CCC2)c(=O)[nH]c1=O ZINC000052211300 172146366 /nfs/dbraw/zinc/14/63/66/172146366.db2.gz KMAQKEYKCYALPS-UHFFFAOYSA-N 0 0 224.264 0.103 10 0 BCAERN CCn1c(Sc2cc(N)ccn2)n[nH]c1=O ZINC000061593962 172147193 /nfs/dbraw/zinc/14/71/93/172147193.db2.gz LKJZXFDJUQAOKE-UHFFFAOYSA-N 0 0 237.288 0.720 10 0 BCAERN CCn1cc(C(=O)NCCn2cc(C)cn2)cn1 ZINC000117815980 172153883 /nfs/dbraw/zinc/15/38/83/172153883.db2.gz RCNZETCJBUELBV-UHFFFAOYSA-N 0 0 247.302 0.838 10 0 BCAERN CCn1cc(Cl)c(C[C@@H]([NH3+])C(=O)[O-])n1 ZINC000015936554 172176999 /nfs/dbraw/zinc/17/69/99/172176999.db2.gz VKKQKPHWRZYZDF-ZCFIWIBFSA-N 0 0 217.656 0.511 10 0 BCAERN CCn1cc(Cn2cnc(CN)n2)cn1 ZINC000061843053 172178072 /nfs/dbraw/zinc/17/80/72/172178072.db2.gz NXVKDCZXMBURSC-UHFFFAOYSA-N 0 0 206.253 0.002 10 0 BCAERN CCn1cc(N)cc1C(=O)N(C)C[C@@H](C)O ZINC000051816957 172178376 /nfs/dbraw/zinc/17/83/76/172178376.db2.gz JECUSVJACSHHAL-MRVPVSSYSA-N 0 0 225.292 0.543 10 0 BCAERN CCn1cc(N)cc1C(=O)N(C)C[C@H](C)O ZINC000051816958 172178532 /nfs/dbraw/zinc/17/85/32/172178532.db2.gz JECUSVJACSHHAL-QMMMGPOBSA-N 0 0 225.292 0.543 10 0 BCAERN CCn1cc(S(=O)(=O)N(C)C(C)C)c(N)n1 ZINC000037471479 172191517 /nfs/dbraw/zinc/19/15/17/172191517.db2.gz HMCZAOXGCPIANT-UHFFFAOYSA-N 0 0 246.336 0.514 10 0 BCAERN CCn1cccc1C[NH2+][C@H]1CCCNC1=O ZINC000085609415 172208807 /nfs/dbraw/zinc/20/88/07/172208807.db2.gz BCHWPBVNAWXGGF-NSHDSACASA-N 0 0 221.304 0.876 10 0 BCAERN CCn1ccnc1N1CC[NH+](CC(=O)[O-])CC1 ZINC000050607656 172226933 /nfs/dbraw/zinc/22/69/33/172226933.db2.gz CJEWSFJMCOAXEG-UHFFFAOYSA-N 0 0 238.291 0.110 10 0 BCAERN CCn1cnnc1CNC(=O)COC(C)C ZINC000063758523 172235286 /nfs/dbraw/zinc/23/52/86/172235286.db2.gz MGQBEMLABBNNRK-UHFFFAOYSA-N 0 0 226.280 0.339 10 0 BCAERN CCn1nc(C)c(-c2cnnc(N)n2)c1C ZINC000045169055 172242880 /nfs/dbraw/zinc/24/28/80/172242880.db2.gz HOVGJWACORRIDT-UHFFFAOYSA-N 0 0 218.264 0.954 10 0 BCAERN CCn1ncnc1CN1C[C@@H](F)C[C@H]1CO ZINC000365834197 172280422 /nfs/dbraw/zinc/28/04/22/172280422.db2.gz BFKOBHMKEKGESL-IUCAKERBSA-N 0 0 228.271 0.203 10 0 BCAERN CCn1nnc2cc(C(=O)N3CC(O)C3)ccc21 ZINC000062808907 172287947 /nfs/dbraw/zinc/28/79/47/172287947.db2.gz QRIXBQYDBAHLPN-UHFFFAOYSA-N 0 0 246.270 0.268 10 0 BCAERN CCn1nnnc1-c1ccc(OC)c(N)c1 ZINC000042015921 172291903 /nfs/dbraw/zinc/29/19/03/172291903.db2.gz OUEYLUXSGIWXFB-UHFFFAOYSA-N 0 0 219.248 0.951 10 0 BCAERN CN(C(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000004504312 172297944 /nfs/dbraw/zinc/29/79/44/172297944.db2.gz WPPZMLSEOMPXGD-QMMMGPOBSA-N 0 0 217.290 0.042 10 0 BCAERN CN(C(=O)CC(N)=S)c1ccccn1 ZINC000026513851 172301784 /nfs/dbraw/zinc/30/17/84/172301784.db2.gz WWNVESLAVVSYLF-UHFFFAOYSA-N 0 0 209.274 0.721 10 0 BCAERN CN(C(=O)[C@](C)([NH3+])C1CC1)C(C)(C)C(=O)[O-] ZINC000061150746 172335726 /nfs/dbraw/zinc/33/57/26/172335726.db2.gz BRGJOIOALJEBGX-LLVKDONJSA-N 0 0 228.292 0.435 10 0 BCAERN CN(C(=O)c1c[nH]nc1N)[C@H]1CCSC1 ZINC000037175664 172336349 /nfs/dbraw/zinc/33/63/49/172336349.db2.gz OJLNETGTXUAMMZ-LURJTMIESA-N 0 0 226.305 0.569 10 0 BCAERN CN(C(=O)c1cn[nH]c1)c1ccncc1N ZINC000062775363 172346883 /nfs/dbraw/zinc/34/68/83/172346883.db2.gz SSBODOJZBMNDMH-UHFFFAOYSA-N 0 0 217.232 0.664 10 0 BCAERN CN(C(=O)c1nc(N)n[nH]1)C1CCCCC1 ZINC000055164229 172348016 /nfs/dbraw/zinc/34/80/16/172348016.db2.gz APXUEGVTICYHPP-UHFFFAOYSA-N 0 0 223.280 0.792 10 0 BCAERN CN(C)C(=O)CCCn1cccc(N)c1=O ZINC000050445705 172357369 /nfs/dbraw/zinc/35/73/69/172357369.db2.gz JGVOYKAAWJKUMG-UHFFFAOYSA-N 0 0 223.276 0.299 10 0 BCAERN CN(C)C(=O)CCN1c2ccccc2C(=O)C1=O ZINC000037898117 172358061 /nfs/dbraw/zinc/35/80/61/172358061.db2.gz AQTQUCHROYBUTE-UHFFFAOYSA-N 0 0 246.266 0.694 10 0 BCAERN CN(C)C(=O)CC[S@@](=O)c1ccc(N)cc1 ZINC000042197492 172361753 /nfs/dbraw/zinc/36/17/53/172361753.db2.gz DFPZJBSCZCWTAY-INIZCTEOSA-N 0 0 240.328 0.855 10 0 BCAERN CN(C)C(=O)CCOc1cccnc1N ZINC000037897537 172361817 /nfs/dbraw/zinc/36/18/17/172361817.db2.gz CBFVBGUOUGLNPK-UHFFFAOYSA-N 0 0 209.249 0.521 10 0 BCAERN CN(C)C(=O)CCSc1nnc(N)s1 ZINC000037898059 172361981 /nfs/dbraw/zinc/36/19/81/172361981.db2.gz CPHLWCXIZWYQHV-UHFFFAOYSA-N 0 0 232.334 0.691 10 0 BCAERN CN(C)C(=O)CN(C)c1cc(F)ccc1N ZINC000052120171 172364461 /nfs/dbraw/zinc/36/44/61/172364461.db2.gz VUJRVAZQAHIQJW-UHFFFAOYSA-N 0 0 225.267 0.932 10 0 BCAERN CN(C)C(=O)CNc1cc(N)cc(F)c1 ZINC000037667956 172371320 /nfs/dbraw/zinc/37/13/20/172371320.db2.gz NSVOCFYAVBSWLE-UHFFFAOYSA-N 0 0 211.240 0.908 10 0 BCAERN CN(C)C(=O)COc1cc(F)ccc1N ZINC000022142330 172373085 /nfs/dbraw/zinc/37/30/85/172373085.db2.gz PMBANHOCRUINPS-UHFFFAOYSA-N 0 0 212.224 0.875 10 0 BCAERN CN(C)C(=O)COc1ccc(N)cc1F ZINC000037064925 172373489 /nfs/dbraw/zinc/37/34/89/172373489.db2.gz PBWUZPUPSJELKK-UHFFFAOYSA-N 0 0 212.224 0.875 10 0 BCAERN CN(C)C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111077429 172377581 /nfs/dbraw/zinc/37/75/81/172377581.db2.gz WWXSMRFVVCXVHJ-JTQLQIEISA-N 0 0 238.291 0.266 10 0 BCAERN CN(C)C(=O)N1CCSC[C@H]1CO ZINC000307085215 172377948 /nfs/dbraw/zinc/37/79/48/172377948.db2.gz MASAPEURHMXNSU-SSDOTTSWSA-N 0 0 204.295 0.078 10 0 BCAERN CN(C)C(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000088330049 172382851 /nfs/dbraw/zinc/38/28/51/172382851.db2.gz AKHYQFMFNVLBCC-MNOVXSKESA-N 0 0 220.272 0.916 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1csnn1 ZINC000122744129 172385826 /nfs/dbraw/zinc/38/58/26/172385826.db2.gz ZQJQXNNCEPUNDL-SECBINFHSA-N 0 0 240.332 0.591 10 0 BCAERN CN(C)C(=O)c1cc(O)cc(C(N)=O)c1 ZINC000095711437 172388171 /nfs/dbraw/zinc/38/81/71/172388171.db2.gz GPAGXUOZOWRFHV-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1cc(NCc2nc[nH]n2)ccn1 ZINC000037919999 172389067 /nfs/dbraw/zinc/38/90/67/172389067.db2.gz JHLUJKZXLYAEBD-UHFFFAOYSA-N 0 0 246.274 0.514 10 0 BCAERN CN(C)C(=O)c1cnc(N)c(OC2CC2)c1 ZINC000095723724 172392478 /nfs/dbraw/zinc/39/24/78/172392478.db2.gz QZZBBJKZYHTZRK-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1nc(N)ccc1OC1CC1 ZINC000095726427 172393668 /nfs/dbraw/zinc/39/36/68/172393668.db2.gz ZQHDKQFQLKSOOY-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN C[NH+](C)CC(C)(C)CN1C[C@H](C(=O)[O-])CC1=O ZINC000019385172 172422581 /nfs/dbraw/zinc/42/25/81/172422581.db2.gz BJZCURSYECFOSZ-SECBINFHSA-N 0 0 242.319 0.507 10 0 BCAERN CN(C)S(=O)(=O)N1CCc2ccc(N)cc21 ZINC000020182702 172514256 /nfs/dbraw/zinc/51/42/56/172514256.db2.gz NVOLTYAZJQUBFS-UHFFFAOYSA-N 0 0 241.316 0.438 10 0 BCAERN CN(C)c1cnc(C(N)=O)c(OC2CC2)c1 ZINC000095721918 172575620 /nfs/dbraw/zinc/57/56/20/172575620.db2.gz WRZZOSBTMILHCS-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CN(C)c1nccnc1NC[C@@H](O)C1CC1 ZINC000302191230 172585391 /nfs/dbraw/zinc/58/53/91/172585391.db2.gz LLJOWTHHWFQZBT-SECBINFHSA-N 0 0 222.292 0.725 10 0 BCAERN CN(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000070502857 172615277 /nfs/dbraw/zinc/61/52/77/172615277.db2.gz QIUFHGGSIMPPCG-JGVFFNPUSA-N 0 0 214.265 0.047 10 0 BCAERN CN(CC(F)(F)F)C(=O)N1CC[C@H](O)C1 ZINC000335887190 172629210 /nfs/dbraw/zinc/62/92/10/172629210.db2.gz SXDBORZDKUPOHL-LURJTMIESA-N 0 0 226.198 0.667 10 0 BCAERN CN(CC(N)=O)C(=O)c1ccc(Cl)c(N)c1 ZINC000037268289 172635926 /nfs/dbraw/zinc/63/59/26/172635926.db2.gz IBSRECIXSOJYHW-UHFFFAOYSA-N 0 0 241.678 0.480 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)N1CC[C@H](C[NH3+])C1 ZINC000050251271 172689963 /nfs/dbraw/zinc/68/99/63/172689963.db2.gz ZCWVTRFIQSQWQZ-SECBINFHSA-N 0 0 243.307 0.184 10 0 BCAERN CN(CCNS(C)(=O)=O)c1cccc(F)n1 ZINC000301285093 172746531 /nfs/dbraw/zinc/74/65/31/172746531.db2.gz OATWXEBZZREZKY-UHFFFAOYSA-N 0 0 247.295 0.206 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)Cc1ccc(N)cn1 ZINC000229615994 172828478 /nfs/dbraw/zinc/82/84/78/172828478.db2.gz KWZIVUCWEXKMFC-GFCCVEGCSA-N 0 0 249.314 0.844 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1ccnc(N)c1 ZINC000050708291 172829067 /nfs/dbraw/zinc/82/90/67/172829067.db2.gz BLLKNDYGGGXZDT-SNVBAGLBSA-N 0 0 235.287 0.915 10 0 BCAERN CN(Cc1ccccn1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110360974 172879429 /nfs/dbraw/zinc/87/94/29/172879429.db2.gz HQMVISYZMKWCOG-VIFPVBQESA-N 0 0 233.271 0.176 10 0 BCAERN CN1CCC([NH2+]C[C@H]2CCCO2)(C(=O)[O-])CC1 ZINC000037956565 172995352 /nfs/dbraw/zinc/99/53/52/172995352.db2.gz CPNCRSWTLIABBQ-SNVBAGLBSA-N 0 0 242.319 0.304 10 0 BCAERN C[NH+]1CCC([C@@H]2OCC[C@H]2C(=O)[O-])CC1 ZINC000238853568 173000797 /nfs/dbraw/zinc/00/07/97/173000797.db2.gz KBYQGUBGWJRIPN-ZJUUUORDSA-N 0 0 213.277 0.818 10 0 BCAERN C[N@@H+]1CCCN(Cc2cccnc2C(=O)[O-])CC1 ZINC000062756535 173016889 /nfs/dbraw/zinc/01/68/89/173016889.db2.gz RPEMMFPQJJVIJP-UHFFFAOYSA-N 0 0 249.314 0.917 10 0 BCAERN CN1CCC[C@H](C(=O)C(F)(F)F)C1=O ZINC000100196975 173038746 /nfs/dbraw/zinc/03/87/46/173038746.db2.gz MQFKRAPTDQWTPI-RXMQYKEDSA-N 0 0 209.167 0.986 10 0 BCAERN CN1CCN(C(=O)CCc2cccc(N)c2)CC1 ZINC000020186926 173066855 /nfs/dbraw/zinc/06/68/55/173066855.db2.gz SOGKQLCPYMVYQT-UHFFFAOYSA-N 0 0 247.342 0.975 10 0 BCAERN CN1CCN(C(=O)c2cc3ncccc3[nH]2)CC1 ZINC000084669186 173071156 /nfs/dbraw/zinc/07/11/56/173071156.db2.gz JMKTUMJDFXQICK-UHFFFAOYSA-N 0 0 244.298 0.951 10 0 BCAERN CN1CCN(CC(=O)Nc2ccccc2N)CC1 ZINC000022156325 173079405 /nfs/dbraw/zinc/07/94/05/173079405.db2.gz YUDJMSQRMOPTFH-UHFFFAOYSA-N 0 0 248.330 0.455 10 0 BCAERN CN1CCN(C[C@](C)(O)c2ccccc2)CC1=O ZINC000119350426 173084936 /nfs/dbraw/zinc/08/49/36/173084936.db2.gz CANZFFJKBZWMED-AWEZNQCLSA-N 0 0 248.326 0.668 10 0 BCAERN CN1CCN(Cc2ccccc2)C(=O)C1=O ZINC000090505042 173086865 /nfs/dbraw/zinc/08/68/65/173086865.db2.gz BTNIVGROSQQBGW-UHFFFAOYSA-N 0 0 218.256 0.487 10 0 BCAERN CN1CC[NH+]([C@@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC000062750173 173092872 /nfs/dbraw/zinc/09/28/72/173092872.db2.gz FCJKDCLRIBDFLM-GHMZBOCLSA-N 0 0 226.320 0.877 10 0 BCAERN CN1CCN(S(=O)(=O)C2CCCC2)CC1 ZINC000036148928 173093010 /nfs/dbraw/zinc/09/30/10/173093010.db2.gz UHCFXONBUCDGOI-UHFFFAOYSA-N 0 0 232.349 0.506 10 0 BCAERN CN1CC[NH+]([C@@H]2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000062750171 173093132 /nfs/dbraw/zinc/09/31/32/173093132.db2.gz FCJKDCLRIBDFLM-WDEREUQCSA-N 0 0 226.320 0.877 10 0 BCAERN CN1CC[NH+]([C@](C)(C(=O)[O-])C2CC2)CC1 ZINC000041841644 173095628 /nfs/dbraw/zinc/09/56/28/173095628.db2.gz UIUDYXKZLWWUCH-NSHDSACASA-N 0 0 212.293 0.487 10 0 BCAERN CN1CCO[C@@H](CNC(=O)NC2CCC2)C1 ZINC000122859356 173102214 /nfs/dbraw/zinc/10/22/14/173102214.db2.gz UAENUTAEDDPQJP-JTQLQIEISA-N 0 0 227.308 0.169 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2cc[nH]c2)C1 ZINC000109264649 173102507 /nfs/dbraw/zinc/10/25/07/173102507.db2.gz FUJQKRCFNLYVPT-JTQLQIEISA-N 0 0 223.276 0.075 10 0 BCAERN CN1CCO[C@H](CNC(=O)Nc2ccon2)C1 ZINC000183587686 173107841 /nfs/dbraw/zinc/10/78/41/173107841.db2.gz MNMLPZZSZCERID-MRVPVSSYSA-N 0 0 240.263 0.127 10 0 BCAERN CN1CCO[C@H](CNC(=O)N2CCCC2)C1 ZINC000104766155 173108271 /nfs/dbraw/zinc/10/82/71/173108271.db2.gz GNIYQOKYZXSLIZ-SNVBAGLBSA-N 0 0 227.308 0.122 10 0 BCAERN C[N@@H+]1CC[C@@H](CNc2ccc(C(=O)[O-])nn2)C1 ZINC000037647434 173118286 /nfs/dbraw/zinc/11/82/86/173118286.db2.gz IXRGUHMIXPAXTR-QMMMGPOBSA-N 0 0 236.275 0.538 10 0 BCAERN CN1CCc2nc([C@H]3COCCN3)sc2C1 ZINC000076136780 173173017 /nfs/dbraw/zinc/17/30/17/173173017.db2.gz OFZPEALVVQHIAC-SECBINFHSA-N 0 0 239.344 0.792 10 0 BCAERN CN1C[C@@H](Nc2cnc3c(n2)CCCC3)CC1=O ZINC000328683666 173188500 /nfs/dbraw/zinc/18/85/00/173188500.db2.gz WISUTLGGOXAVCE-VIFPVBQESA-N 0 0 246.314 0.998 10 0 BCAERN CNC(=O)C1CN(Cc2csc(Cl)n2)C1 ZINC000295853021 173228293 /nfs/dbraw/zinc/22/82/93/173228293.db2.gz XTBFALGWCUFRAE-UHFFFAOYSA-N 0 0 245.735 0.974 10 0 BCAERN CNC(=O)C1CN(c2ccnc(Cl)c2)C1 ZINC000302224186 173228305 /nfs/dbraw/zinc/22/83/05/173228305.db2.gz UOUYJMMTHIQJGE-UHFFFAOYSA-N 0 0 225.679 0.917 10 0 BCAERN CNC(=O)CCNC(=O)c1ccc(NC)cc1 ZINC000050787194 173259314 /nfs/dbraw/zinc/25/93/14/173259314.db2.gz OVBHLQABNLMBHT-UHFFFAOYSA-N 0 0 235.287 0.594 10 0 BCAERN CNC(=O)CCNc1nccn(C(C)C)c1=O ZINC000061765974 173262373 /nfs/dbraw/zinc/26/23/73/173262373.db2.gz YSKZBABNSWPHSL-UHFFFAOYSA-N 0 0 238.291 0.372 10 0 BCAERN CNC(=O)CN(C)C(=O)Nc1cccc(N)c1 ZINC000037269295 173264157 /nfs/dbraw/zinc/26/41/57/173264157.db2.gz IXHCUFOGKLPALK-UHFFFAOYSA-N 0 0 236.275 0.479 10 0 BCAERN CNC(=O)CNC(=O)c1cccc(F)c1NC ZINC000054207512 173276494 /nfs/dbraw/zinc/27/64/94/173276494.db2.gz XHZWDFCKSNZMHR-UHFFFAOYSA-N 0 0 239.250 0.343 10 0 BCAERN CNC(=O)CNC(=O)c1cc(C)ccc1N ZINC000053001161 173276504 /nfs/dbraw/zinc/27/65/04/173276504.db2.gz RORZGFXTZBIEAF-UHFFFAOYSA-N 0 0 221.260 0.053 10 0 BCAERN CNC(=O)CNc1c(N)ccc(F)c1F ZINC000053164832 173278331 /nfs/dbraw/zinc/27/83/31/173278331.db2.gz KSXVGHHCRMEDMF-UHFFFAOYSA-N 0 0 215.203 0.705 10 0 BCAERN CNC(=O)CNc1c(F)cc(N)cc1F ZINC000038040070 173278622 /nfs/dbraw/zinc/27/86/22/173278622.db2.gz XJHQSRJIJFYFFP-UHFFFAOYSA-N 0 0 215.203 0.705 10 0 BCAERN CNC(=O)CNc1ccc(N)c2ncccc12 ZINC000035340787 173278870 /nfs/dbraw/zinc/27/88/70/173278870.db2.gz MOKYTVRVCLKNSZ-UHFFFAOYSA-N 0 0 230.271 0.975 10 0 BCAERN CNC(=O)CNc1nc(Cl)nc(Cl)n1 ZINC000061518252 173279006 /nfs/dbraw/zinc/27/90/06/173279006.db2.gz DLNROSQAHAMRGG-UHFFFAOYSA-N 0 0 236.062 0.336 10 0 BCAERN CNC(=O)CNc1ccccc1C(N)=S ZINC000037225024 173279080 /nfs/dbraw/zinc/27/90/80/173279080.db2.gz MHGXGZDMRKICTI-UHFFFAOYSA-N 0 0 223.301 0.479 10 0 BCAERN CNC(=O)COC(=O)c1cc(N)c(C)s1 ZINC000041048130 173279092 /nfs/dbraw/zinc/27/90/92/173279092.db2.gz ZRDLHVWNBQCKRO-UHFFFAOYSA-N 0 0 228.273 0.542 10 0 BCAERN CNC(=O)CNc1ccc(NC(C)=O)cc1 ZINC000020038013 173279104 /nfs/dbraw/zinc/27/91/04/173279104.db2.gz QVMHSJFZWTYRMG-UHFFFAOYSA-N 0 0 221.260 0.803 10 0 BCAERN CNC(=O)COc1ccc([C@@H](C)O)cc1OC ZINC000035188901 173279373 /nfs/dbraw/zinc/27/93/73/173279373.db2.gz RMOPDVKIIPVNAP-MRVPVSSYSA-N 0 0 239.271 0.873 10 0 BCAERN CNC(=O)CSP(=O)(OC)OC ZINC000002039915 173279787 /nfs/dbraw/zinc/27/97/87/173279787.db2.gz PZXOQEXFMJCDPG-UHFFFAOYSA-N 0 0 213.195 0.867 10 0 in-vitro BCAERN CNC(=O)C[C@H]1c2ccccc2N(C)C1=O ZINC000238333031 173281544 /nfs/dbraw/zinc/28/15/44/173281544.db2.gz RTXJQAZHHGAGPA-VIFPVBQESA-N 0 0 218.256 0.883 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2cc(C)c(C)cc21 ZINC000075415121 173283933 /nfs/dbraw/zinc/28/39/33/173283933.db2.gz GAKKTJSAHINKCY-UHFFFAOYSA-N 0 0 232.287 0.981 10 0 BCAERN CNC(=O)Cn1cc(N[C@@H](C)c2cc[nH]n2)cn1 ZINC000037908539 173283960 /nfs/dbraw/zinc/28/39/60/173283960.db2.gz AGVACRUWYKMSKH-QMMMGPOBSA-N 0 0 248.290 0.525 10 0 BCAERN CNC(=O)Cn1cc(CO)c2ccccc21 ZINC000077009415 173284129 /nfs/dbraw/zinc/28/41/29/173284129.db2.gz DCVOBFGHCYTVBT-UHFFFAOYSA-N 0 0 218.256 0.880 10 0 BCAERN CNC(=O)Cn1cc(N[C@H](C)c2cc[nH]n2)cn1 ZINC000037908540 173284156 /nfs/dbraw/zinc/28/41/56/173284156.db2.gz AGVACRUWYKMSKH-MRVPVSSYSA-N 0 0 248.290 0.525 10 0 BCAERN CNC(=O)[C@@H](C)N(C)c1cccc(N)c1 ZINC000041022969 173294071 /nfs/dbraw/zinc/29/40/71/173294071.db2.gz VSHFFVDAJSRCKS-MRVPVSSYSA-N 0 0 207.277 0.840 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1cc(N)ccc1F ZINC000042559897 173294736 /nfs/dbraw/zinc/29/47/36/173294736.db2.gz XJFFDIBQEJIBBY-ZCFIWIBFSA-N 0 0 239.250 0.272 10 0 BCAERN CNC(=O)[C@@H](C)NCc1cccc(OC)n1 ZINC000069637603 173295388 /nfs/dbraw/zinc/29/53/88/173295388.db2.gz SYUVETFMPRBDBB-MRVPVSSYSA-N 0 0 223.276 0.314 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccccc1C(N)=S ZINC000042573410 173295517 /nfs/dbraw/zinc/29/55/17/173295517.db2.gz HENPXOBJCPUWDW-SSDOTTSWSA-N 0 0 237.328 0.867 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(C(N)=S)cc1 ZINC000042573405 173295722 /nfs/dbraw/zinc/29/57/22/173295722.db2.gz BZLAJJZKUJVNIC-SSDOTTSWSA-N 0 0 237.328 0.867 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cccc(F)c1N ZINC000042561378 173295746 /nfs/dbraw/zinc/29/57/46/173295746.db2.gz CDGQCCVLDRCXBU-ZCFIWIBFSA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@@H](C)Oc1cc(N)ccc1OC ZINC000020390701 173295991 /nfs/dbraw/zinc/29/59/91/173295991.db2.gz PVKYHULSNJUROJ-SSDOTTSWSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@@H](C)NC1N=NC(=S)S1 ZINC000042572149 173296201 /nfs/dbraw/zinc/29/62/01/173296201.db2.gz QCTWDDLXKFVYKG-GSVOUGTGSA-N 0 0 218.307 0.373 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccon1 ZINC000180502643 173298119 /nfs/dbraw/zinc/29/81/19/173298119.db2.gz MNOUAMNYOOQJOK-ZETCQYMHSA-N 0 0 238.247 0.417 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)CCc1cccc(N)c1 ZINC000042576351 173301622 /nfs/dbraw/zinc/30/16/22/173301622.db2.gz NIIBJZLUGMWFJY-VIFPVBQESA-N 0 0 249.314 0.452 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1cc(N)c(C)s1 ZINC000042560020 173302181 /nfs/dbraw/zinc/30/21/81/173302181.db2.gz MLHDUOOJDTUJJR-YFKPBYRVSA-N 0 0 241.316 0.503 10 0 BCAERN CNC(=O)[C@H](C)NC1=NC[C@@H](C)S1 ZINC000042572484 173302664 /nfs/dbraw/zinc/30/26/64/173302664.db2.gz SKCISSCOYGUATE-RITPCOANSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@H](C)NCc1cnc(C)cn1 ZINC000061321250 173303138 /nfs/dbraw/zinc/30/31/38/173303138.db2.gz AYBRZBVTWLAFKG-QMMMGPOBSA-N 0 0 208.265 0.009 10 0 BCAERN CNC(=O)[C@H]1CCCC[N@@H+]1[C@@H](C(=O)[O-])C(C)C ZINC000042423068 173305920 /nfs/dbraw/zinc/30/59/20/173305920.db2.gz GDGFMFPQBDDXOT-NXEZZACHSA-N 0 0 242.319 0.696 10 0 BCAERN CNC(=O)[C@H]1CCCC[N@@H+]1C[C@@H](C)C(=O)[O-] ZINC000042423114 173306174 /nfs/dbraw/zinc/30/61/74/173306174.db2.gz OLXAGBIXWHWOAB-RKDXNWHRSA-N 0 0 228.292 0.308 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccc(N)nc1 ZINC000042393201 173307597 /nfs/dbraw/zinc/30/75/97/173307597.db2.gz DSKWNOSYVKYDSA-SECBINFHSA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1cccc(N)c1 ZINC000042393226 173307636 /nfs/dbraw/zinc/30/76/36/173307636.db2.gz SBSLZYPBSZJSDN-LLVKDONJSA-N 0 0 219.288 0.984 10 0 BCAERN CNC(=O)c1c2ccc(OC)cc2nn1C ZINC000033359165 173309319 /nfs/dbraw/zinc/30/93/19/173309319.db2.gz ZXUYEMAULSUHMO-UHFFFAOYSA-N 0 0 219.244 0.942 10 0 BCAERN CNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000070192788 173310161 /nfs/dbraw/zinc/31/01/61/173310161.db2.gz GOXWNWUAIPLPSQ-UHFFFAOYSA-N 0 0 203.205 0.226 10 0 BCAERN CNC(=O)c1ccc(OC2CC2)c(N)n1 ZINC000095721911 173311201 /nfs/dbraw/zinc/31/12/01/173311201.db2.gz XNSNKEJHQRSCOP-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1ccc(N[C@H]2C[C@@H]2C)nn1 ZINC000074747136 173311244 /nfs/dbraw/zinc/31/12/44/173311244.db2.gz BRARVZDPHDEBGY-XPUUQOCRSA-N 0 0 206.249 0.657 10 0 BCAERN CNC(=O)c1ccn(-c2ccccc2N)n1 ZINC000035428186 173313512 /nfs/dbraw/zinc/31/35/12/173313512.db2.gz RYDUMEFNIVDCCZ-UHFFFAOYSA-N 0 0 216.244 0.814 10 0 BCAERN CNC(=O)c1cncc(C=O)c1OC1CC1 ZINC000095721416 173313689 /nfs/dbraw/zinc/31/36/89/173313689.db2.gz KHHKBJKXORUXLI-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1nccc(OC2CC2)c1N ZINC000095723963 173314495 /nfs/dbraw/zinc/31/44/95/173314495.db2.gz ZDNOVYRPKVGXNY-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN C[NH2+]C(C)(C)C(=O)NC1(C(=O)[O-])CCCC1 ZINC000061318074 173318750 /nfs/dbraw/zinc/31/87/50/173318750.db2.gz FYVPMINZQBPURE-UHFFFAOYSA-N 0 0 228.292 0.498 10 0 BCAERN C[NH2+]CCCC(=O)Nc1cncc(C(=O)[O-])c1 ZINC000062947164 173345077 /nfs/dbraw/zinc/34/50/77/173345077.db2.gz KIPOEIFNKURKIQ-UHFFFAOYSA-N 0 0 237.259 0.718 10 0 BCAERN C[NH2+]CCc1nc(CC(=O)[O-])cs1 ZINC000049812149 173361378 /nfs/dbraw/zinc/36/13/78/173361378.db2.gz MUMHVZXLZCONJE-UHFFFAOYSA-N 0 0 200.263 0.532 10 0 BCAERN CNS(=O)(=O)c1c(N)ccc(C)c1C ZINC000037054678 173409235 /nfs/dbraw/zinc/40/92/35/173409235.db2.gz GKWVHBVIHIUQEC-UHFFFAOYSA-N 0 0 214.290 0.794 10 0 BCAERN C[NH2+][C@@](C)(Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928223 173440366 /nfs/dbraw/zinc/44/03/66/173440366.db2.gz JXBLLIQIAGSBTJ-JTQLQIEISA-N 0 0 211.265 0.563 10 0 BCAERN C[NH2+][C@H](CN1CCC(C)(C)CC1)C(=O)[O-] ZINC000061821875 173452738 /nfs/dbraw/zinc/45/27/38/173452738.db2.gz BATVFJSOXHXHMI-SECBINFHSA-N 0 0 214.309 0.781 10 0 BCAERN CNc1ccc(C(=O)NCc2nccs2)nn1 ZINC000050779222 173477562 /nfs/dbraw/zinc/47/75/62/173477562.db2.gz UNZBHBSGUONUEE-UHFFFAOYSA-N 0 0 249.299 0.905 10 0 BCAERN CNc1nnc(NCc2ccccc2)nn1 ZINC000058603391 173490218 /nfs/dbraw/zinc/49/02/18/173490218.db2.gz WBLSIGHHSGFNNG-UHFFFAOYSA-N 0 0 216.248 0.920 10 0 BCAERN COC(=O)CN(C(=O)c1ccon1)C(C)C ZINC000044587385 173571745 /nfs/dbraw/zinc/57/17/45/173571745.db2.gz SWVWPUOHOGKPCY-UHFFFAOYSA-N 0 0 226.232 0.698 10 0 BCAERN COC(=O)CNC(=O)Nc1ccccc1OC ZINC000032500545 173598510 /nfs/dbraw/zinc/59/85/10/173598510.db2.gz HUWJFGLYOYQEKZ-UHFFFAOYSA-N 0 0 238.243 0.990 10 0 BCAERN COC(=O)C[C@@H]1NC(=O)N(c2ccccc2)C1=O ZINC000192400589 173630306 /nfs/dbraw/zinc/63/03/06/173630306.db2.gz WECRZRDVSGMYGR-VIFPVBQESA-N 0 0 248.238 0.675 10 0 BCAERN COC(=O)Cn1c(C=O)cnc1Br ZINC000095756671 173646042 /nfs/dbraw/zinc/64/60/42/173646042.db2.gz QQZUYBUVYOILOS-UHFFFAOYSA-N 0 0 247.048 0.631 10 0 BCAERN COC(=O)NCN1C(=O)c2ccccc2C1=O ZINC000053994495 173659150 /nfs/dbraw/zinc/65/91/50/173659150.db2.gz WRVQVXUGPSSZQH-UHFFFAOYSA-N 0 0 234.211 0.596 10 0 BCAERN COC(=O)[C@@H](C)N[C@H](C)C(=O)NCCC(C)C ZINC000049360531 173691862 /nfs/dbraw/zinc/69/18/62/173691862.db2.gz WBSGPLCMRFTMKQ-NXEZZACHSA-N 0 0 244.335 0.688 10 0 BCAERN COC(=O)[C@@H](C)Nc1ncc(N)cc1C ZINC000052813146 173692971 /nfs/dbraw/zinc/69/29/71/173692971.db2.gz WGAWRIKRLYKYEE-SSDOTTSWSA-N 0 0 209.249 0.946 10 0 BCAERN COC(=O)[C@@H](N[C@H](C)C(=O)NC1CC1)C(C)C ZINC000035084636 173713209 /nfs/dbraw/zinc/71/32/09/173713209.db2.gz QJEQRNCSZLQRRT-SCZZXKLOSA-N 0 0 242.319 0.441 10 0 BCAERN COC(=O)[C@H](C)N(C=O)c1cnccn1 ZINC000231536348 173778260 /nfs/dbraw/zinc/77/82/60/173778260.db2.gz AHARACMHEKDQHL-ZETCQYMHSA-N 0 0 209.205 0.001 10 0 BCAERN COC(=O)[C@H](CC(C)C)NC[C@H]1CNC(=O)O1 ZINC000049957273 173793155 /nfs/dbraw/zinc/79/31/55/173793155.db2.gz MXRIHMNQKBFMES-IUCAKERBSA-N 0 0 244.291 0.272 10 0 BCAERN COC(=O)[C@H]1CC(=S)N(C(=O)OC)C1 ZINC000039124944 173808777 /nfs/dbraw/zinc/80/87/77/173808777.db2.gz QBEDZYZAECSJJK-YFKPBYRVSA-N 0 0 217.246 0.575 10 0 BCAERN COC(=O)c1c(N)cccc1N1C(=O)NC[C@H]1C ZINC000061627229 173844203 /nfs/dbraw/zinc/84/42/03/173844203.db2.gz VPPGERAXHCEDGD-SSDOTTSWSA-N 0 0 249.270 0.974 10 0 BCAERN COC(=O)c1cc(-n2cncn2)ccc1N ZINC000041046061 173847797 /nfs/dbraw/zinc/84/77/97/173847797.db2.gz PYQVRUKBWXYNDY-UHFFFAOYSA-N 0 0 218.216 0.636 10 0 BCAERN COC(=O)c1cc(C(C)=O)cc(C=O)n1 ZINC000095765545 173850858 /nfs/dbraw/zinc/85/08/58/173850858.db2.gz VEEPSBDAACQTTH-UHFFFAOYSA-N 0 0 207.185 0.883 10 0 BCAERN COC(=O)c1cc(C=O)cc(NC(C)=O)n1 ZINC000095765781 173853800 /nfs/dbraw/zinc/85/38/00/173853800.db2.gz DBJUZNBMHLKVHO-UHFFFAOYSA-N 0 0 222.200 0.639 10 0 BCAERN COC(=O)c1ccc2c(c1)C(=O)C(=O)N2 ZINC000066338860 173889647 /nfs/dbraw/zinc/88/96/47/173889647.db2.gz ATUFIXGDMRVWPE-UHFFFAOYSA-N 0 0 205.169 0.608 10 0 BCAERN COC(=O)c1coc(CSC[C@H](O)CO)c1 ZINC000177436834 173913250 /nfs/dbraw/zinc/91/32/50/173913250.db2.gz BPOLBXVEBDFPIC-MRVPVSSYSA-N 0 0 246.284 0.653 10 0 BCAERN COC(=O)c1nc(OC)n(C)c1C(=O)OC ZINC000034291030 173916431 /nfs/dbraw/zinc/91/64/31/173916431.db2.gz TWTOJQJEXNCAPE-UHFFFAOYSA-N 0 0 228.204 0.002 10 0 BCAERN COC1CC[NH+](C[C@@]2(C(=O)[O-])CCOC2)CC1 ZINC000051287780 174027711 /nfs/dbraw/zinc/02/77/11/174027711.db2.gz NVBQKDVWKGTPON-LBPRGKRZSA-N 0 0 243.303 0.589 10 0 BCAERN COC1CC[NH+](C[C@]2(C(=O)[O-])CCOC2)CC1 ZINC000051287778 174027718 /nfs/dbraw/zinc/02/77/18/174027718.db2.gz NVBQKDVWKGTPON-GFCCVEGCSA-N 0 0 243.303 0.589 10 0 BCAERN COCC(=O)N(C)CC(=O)N[C@@H](C)C1CC1 ZINC000123787895 174036691 /nfs/dbraw/zinc/03/66/91/174036691.db2.gz GZIAQXFBGHVAFQ-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN COCC(C)(C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000336650007 174078434 /nfs/dbraw/zinc/07/84/34/174078434.db2.gz DJFRFIOIJNYSPL-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN COCCCNC(=O)c1sc(CN)nc1C ZINC000049831443 174245745 /nfs/dbraw/zinc/24/57/45/174245745.db2.gz WRPWICRFKHZBEI-UHFFFAOYSA-N 0 0 243.332 0.677 10 0 BCAERN COCCCNc1ncnc(N(C)C)c1N ZINC000040723456 174253198 /nfs/dbraw/zinc/25/31/98/174253198.db2.gz KJJYVFSYQPNEAQ-UHFFFAOYSA-N 0 0 225.296 0.573 10 0 BCAERN COCCCOCCCn1cc(N)ccc1=O ZINC000037746942 174253889 /nfs/dbraw/zinc/25/38/89/174253889.db2.gz OIFQLZQCJBMPMC-UHFFFAOYSA-N 0 0 240.303 0.874 10 0 BCAERN COCCCn1nnnc1-c1cccc(N)c1 ZINC000042014147 174267894 /nfs/dbraw/zinc/26/78/94/174267894.db2.gz WRWUPVZGZNKAAB-UHFFFAOYSA-N 0 0 233.275 0.959 10 0 BCAERN COCCN(C)C(=O)c1csc(N)n1 ZINC000055188096 174274301 /nfs/dbraw/zinc/27/43/01/174274301.db2.gz NTBBDMIOUQEDMP-UHFFFAOYSA-N 0 0 215.278 0.444 10 0 BCAERN COCC[N@H+](CCC(=O)[O-])[C@@H](C)COC ZINC000042608348 174289770 /nfs/dbraw/zinc/28/97/70/174289770.db2.gz AYELGAXMLPPPLV-VIFPVBQESA-N 0 0 219.281 0.444 10 0 BCAERN COCC[N@@H+]1CC[C@H](c2cnn(C)c2)C1 ZINC000116321055 174316567 /nfs/dbraw/zinc/31/65/67/174316567.db2.gz KZMZVRIIPGMGHW-JTQLQIEISA-N 0 0 209.293 0.856 10 0 BCAERN COCCNC(=O)C(C)(C)Br ZINC000041694801 174319335 /nfs/dbraw/zinc/31/93/35/174319335.db2.gz ODLXHSDVEBMFKW-UHFFFAOYSA-N 0 0 224.098 0.923 10 0 BCAERN COCCNC(=O)CN1CCCC[C@@H]1C(C)=O ZINC000104414532 174320217 /nfs/dbraw/zinc/32/02/17/174320217.db2.gz NAVASQAWEUWVSR-LLVKDONJSA-N 0 0 242.319 0.193 10 0 BCAERN COCCNC(=O)CN(C)c1cccc(N)c1 ZINC000049278699 174320719 /nfs/dbraw/zinc/32/07/19/174320719.db2.gz VCURFAYOSMODEA-UHFFFAOYSA-N 0 0 237.303 0.468 10 0 BCAERN COCCNC(=O)COc1cccc(N)c1C ZINC000049277610 174321544 /nfs/dbraw/zinc/32/15/44/174321544.db2.gz PECYYLTXIHTCIB-UHFFFAOYSA-N 0 0 238.287 0.719 10 0 BCAERN COCCNC(=O)c1cn2nc(C)sc2n1 ZINC000077912794 174329468 /nfs/dbraw/zinc/32/94/68/174329468.db2.gz HCLRBQNETGIPBH-UHFFFAOYSA-N 0 0 240.288 0.475 10 0 BCAERN COCCNCC(=O)c1ccc2c(c1)OCO2 ZINC000049828484 174332490 /nfs/dbraw/zinc/33/24/90/174332490.db2.gz ISPHIQAMKXZRNR-UHFFFAOYSA-N 0 0 237.255 0.834 10 0 BCAERN COCCNCc1csc(N(C)C)n1 ZINC000070628767 174335371 /nfs/dbraw/zinc/33/53/71/174335371.db2.gz NXFYVZPRBIIZRX-UHFFFAOYSA-N 0 0 215.322 0.945 10 0 BCAERN COCCNS(=O)(=O)NCc1ccccc1 ZINC000307105908 174336873 /nfs/dbraw/zinc/33/68/73/174336873.db2.gz JPUBMKICBCXMJN-UHFFFAOYSA-N 0 0 244.316 0.257 10 0 BCAERN COCCNc1nn2c(nc(C)c(C)c2=O)[nH]1 ZINC000057329114 174343025 /nfs/dbraw/zinc/34/30/25/174343025.db2.gz WIYMVLWEPFWEKU-UHFFFAOYSA-N 0 0 237.263 0.505 10 0 BCAERN COCCNc1ncccc1C(N)=S ZINC000019478797 174343059 /nfs/dbraw/zinc/34/30/59/174343059.db2.gz UUPYZORWGNZQFM-UHFFFAOYSA-N 0 0 211.290 0.774 10 0 BCAERN COCCOCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000046219122 174347310 /nfs/dbraw/zinc/34/73/10/174347310.db2.gz IIBAROHRMWTMGM-ZJUUUORDSA-N 0 0 231.292 0.333 10 0 BCAERN COCCOC[NH+]1CCC(C(=O)[O-])CC1 ZINC000021952483 174360801 /nfs/dbraw/zinc/36/08/01/174360801.db2.gz SXGMLCDKXMGIPR-UHFFFAOYSA-N 0 0 217.265 0.404 10 0 BCAERN COCC[C@H](C)NC(=O)[C@@H](C)COC ZINC000103391008 174404341 /nfs/dbraw/zinc/40/43/41/174404341.db2.gz NQZMZZUBXPENRK-IUCAKERBSA-N 0 0 203.282 0.810 10 0 BCAERN COCC[C@H](CO)NC(=O)N1CCC(C)CC1 ZINC000302375880 174410904 /nfs/dbraw/zinc/41/09/04/174410904.db2.gz ZSCVLTULAAHQBK-LLVKDONJSA-N 0 0 244.335 0.825 10 0 BCAERN COCCc1noc(-c2ccc[nH]c2=O)n1 ZINC000045894010 174426586 /nfs/dbraw/zinc/42/65/86/174426586.db2.gz OUKIRMCAAMCDOU-UHFFFAOYSA-N 0 0 221.216 0.614 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@H]1CCCO1 ZINC000103521544 174434675 /nfs/dbraw/zinc/43/46/75/174434675.db2.gz QUTAMIIKVQPDDT-NXEZZACHSA-N 0 0 215.293 0.906 10 0 BCAERN COC[C@@H](NC(C)=O)[C@H](C)OC(C)=O ZINC000001594612 174481281 /nfs/dbraw/zinc/48/12/81/174481281.db2.gz QIIHFMMHALLOMM-IMTBSYHQSA-N 0 0 203.238 0.089 10 0 BCAERN COC[C@@H](O)CN(C)C(=O)c1cc(C)oc1C ZINC000042504863 174491135 /nfs/dbraw/zinc/49/11/35/174491135.db2.gz OKISFSCUXGEDJA-JTQLQIEISA-N 0 0 241.287 0.976 10 0 BCAERN COC[C@@H](O)CN(C)C(=O)Cc1ccccn1 ZINC000042483977 174491208 /nfs/dbraw/zinc/49/12/08/174491208.db2.gz BGWCKDNSUBAZBZ-NSHDSACASA-N 0 0 238.287 0.090 10 0 BCAERN COC[C@H](CO)Nc1nc(C)nc(C)c1F ZINC000309641380 174572926 /nfs/dbraw/zinc/57/29/26/174572926.db2.gz KUGUQKXGLUULFZ-QMMMGPOBSA-N 0 0 229.255 0.652 10 0 BCAERN CO[C@@H]1CCC[C@@H]1NC(=O)c1cc(N)c[nH]1 ZINC000050367220 174750627 /nfs/dbraw/zinc/75/06/27/174750627.db2.gz UNQJOPQSLNQMMT-WCBMZHEXSA-N 0 0 223.276 0.894 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC(C)(C)OC)C1 ZINC000345517769 174772109 /nfs/dbraw/zinc/77/21/09/174772109.db2.gz IWNBURXFPHNILB-VHSXEESVSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CC=CCC2)C1 ZINC000310157128 174773327 /nfs/dbraw/zinc/77/33/27/174773327.db2.gz QLCNZYGVDISLAS-SDDRHHMPSA-N 0 0 239.315 0.951 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2ccc(F)cn2)C1 ZINC000309286319 174776846 /nfs/dbraw/zinc/77/68/46/174776846.db2.gz OSBMJPBGZIANBB-NXEZZACHSA-N 0 0 226.251 0.807 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCCCO2)C1 ZINC000345486878 174776952 /nfs/dbraw/zinc/77/69/52/174776952.db2.gz QRPDGNKMVFMPSO-GMTAPVOTSA-N 0 0 243.303 0.164 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@H](CCO)C2)CCOC1 ZINC000356395472 174791287 /nfs/dbraw/zinc/79/12/87/174791287.db2.gz OTPJLHAXFZVUIT-PWSUYJOCSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@](C)(O)C(C)C)CCOC1 ZINC000356299569 174791793 /nfs/dbraw/zinc/79/17/93/174791793.db2.gz NBFFZBBULYPYLX-NEPJUHHUSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccccn2)C1 ZINC000345548852 174903599 /nfs/dbraw/zinc/90/35/99/174903599.db2.gz VRSRYIGNFYWZCL-UWVGGRQHSA-N 0 0 236.271 0.303 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H]([C@H](C)O)C2)CCOC1 ZINC000356198638 174911857 /nfs/dbraw/zinc/91/18/57/174911857.db2.gz DTYBQFZOHBJEFV-HOSYDEDBSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@]1(O)CCOC[C@H]1C(F)(F)F ZINC000039090757 174917502 /nfs/dbraw/zinc/91/75/02/174917502.db2.gz KBPNWXKJNOAPNB-PHDIDXHHSA-N 0 0 200.156 0.920 10 0 BCAERN COc1c2c(c(OC)c(N)c1N)OCO2 ZINC000238423321 174933137 /nfs/dbraw/zinc/93/31/37/174933137.db2.gz ODWFDDNMROTELX-UHFFFAOYSA-N 0 0 212.205 0.597 10 0 BCAERN COc1cc(OC)c([C@@H](N)C(N)=O)cc1OC ZINC000037514991 175007856 /nfs/dbraw/zinc/00/78/56/175007856.db2.gz KQQMRSPVTMTHPK-SNVBAGLBSA-N 0 0 240.259 0.198 10 0 BCAERN COc1cc(OC)c2c(c1)C(=O)NCC2 ZINC000057494415 175008562 /nfs/dbraw/zinc/00/85/62/175008562.db2.gz HRRAWUGBUCJKJA-UHFFFAOYSA-N 0 0 207.229 0.990 10 0 BCAERN COc1cc(OC)cc(O[C@H](C[NH3+])C(=O)[O-])c1 ZINC000077387238 175010627 /nfs/dbraw/zinc/01/06/27/175010627.db2.gz SSPDIDWWVNLYLI-SNVBAGLBSA-N 0 0 241.243 0.495 10 0 BCAERN COc1cc(OC)cc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000001714331 175011453 /nfs/dbraw/zinc/01/14/53/175011453.db2.gz GTDVDQOKULTDJQ-NXEZZACHSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cc(S(N)(=O)=O)ncc1OC1CC1 ZINC000095729714 175013482 /nfs/dbraw/zinc/01/34/82/175013482.db2.gz CYUYPETWCNZNQK-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc([C@@H](C)[NH2+][C@H](C)C(N)=O)ccc1O ZINC000035793268 175014502 /nfs/dbraw/zinc/01/45/02/175014502.db2.gz XXNSEODVJZQRGQ-HTQZYQBOSA-N 0 0 238.287 0.925 10 0 BCAERN COc1cc([C@@](C)([NH3+])C(=O)[O-])ccc1O ZINC000019471542 175015517 /nfs/dbraw/zinc/01/55/17/175015517.db2.gz GILAKAFULJEECS-SNVBAGLBSA-N 0 0 211.217 0.659 10 0 BCAERN COc1cc([C@](C)([NH3+])C(=O)[O-])ccc1O ZINC000019471544 175017642 /nfs/dbraw/zinc/01/76/42/175017642.db2.gz GILAKAFULJEECS-JTQLQIEISA-N 0 0 211.217 0.659 10 0 BCAERN COc1cc2cc[n+]([O-])c(CO)c2cc1OC ZINC000013327986 175026854 /nfs/dbraw/zinc/02/68/54/175026854.db2.gz WHQIRWQTHDCINN-UHFFFAOYSA-N 0 0 235.239 0.983 10 0 BCAERN COc1ccc(-c2ncn(N)c2N)cc1 ZINC000052838135 175041461 /nfs/dbraw/zinc/04/14/61/175041461.db2.gz ITIYMCDKYTYNCK-UHFFFAOYSA-N 0 0 204.233 0.855 10 0 BCAERN COc1ccc(C2CNC(=O)N=N2)cc1 ZINC000196283368 175085082 /nfs/dbraw/zinc/08/50/82/175085082.db2.gz OVPIDLTYHYFXMV-UHFFFAOYSA-N 0 0 205.217 0.712 10 0 BCAERN COc1ccc(-c2cc(=O)[nH][nH]2)cc1OC ZINC000100127686 175085274 /nfs/dbraw/zinc/08/52/74/175085274.db2.gz ZNCRCURPVQRXJF-UHFFFAOYSA-N 0 0 220.228 0.928 10 0 BCAERN COc1ccc(CN2C(=O)CNC(=O)[C@H]2C)cc1 ZINC000071280630 175097014 /nfs/dbraw/zinc/09/70/14/175097014.db2.gz YVVKGWKPKGDDLZ-SECBINFHSA-N 0 0 248.282 0.542 10 0 BCAERN COc1ccc(CN2CCN(N)CC2)cc1 ZINC000071523410 175099400 /nfs/dbraw/zinc/09/94/00/175099400.db2.gz OVRUYKAZYXXYBW-UHFFFAOYSA-N 0 0 221.304 0.687 10 0 BCAERN COc1ccc(COC(=O)CN)c(OC)c1 ZINC000049819931 175113415 /nfs/dbraw/zinc/11/34/15/175113415.db2.gz RJEHODHGQGOSPJ-UHFFFAOYSA-N 0 0 225.244 0.706 10 0 BCAERN COc1ccc(CSC[C@H](O)CO)nn1 ZINC000308789840 175114261 /nfs/dbraw/zinc/11/42/61/175114261.db2.gz HTOXINTYYAXSOV-MRVPVSSYSA-N 0 0 230.289 0.072 10 0 BCAERN COc1ccc(C[C@@H](C[NH3+])C(=O)[O-])cc1O ZINC000020579598 175115978 /nfs/dbraw/zinc/11/59/78/175115978.db2.gz DGORWEPYSWTKEL-QMMMGPOBSA-N 0 0 225.244 0.603 10 0 BCAERN COc1ccc(C[C@@](C)([NH3+])c2nnn[n-]2)cc1 ZINC000071169969 175116372 /nfs/dbraw/zinc/11/63/72/175116372.db2.gz ONASVTSOBMQTPO-LLVKDONJSA-N 0 0 233.275 0.625 10 0 BCAERN COc1ccc(N)c(C(=O)N2CCN(C)CC2)c1 ZINC000037846649 175137240 /nfs/dbraw/zinc/13/72/40/175137240.db2.gz YYXSVQBFRJBFEE-UHFFFAOYSA-N 0 0 249.314 0.665 10 0 BCAERN COc1ccc(N2CCNC2=O)cc1N ZINC000041054359 175139659 /nfs/dbraw/zinc/13/96/59/175139659.db2.gz ANVYDSXSBATNLM-UHFFFAOYSA-N 0 0 207.233 0.807 10 0 BCAERN COc1ccc(O)cc1[N-]S(C)(=O)=O ZINC000013346703 175161335 /nfs/dbraw/zinc/16/13/35/175161335.db2.gz GRWMNPQPGHFTJU-UHFFFAOYSA-N 0 0 217.246 0.772 10 0 BCAERN COc1ccc(OC)c(N2CCNCC2=O)c1 ZINC000071547058 175166453 /nfs/dbraw/zinc/16/64/53/175166453.db2.gz LJEPDKANIUWDNM-UHFFFAOYSA-N 0 0 236.271 0.640 10 0 BCAERN COc1ccc(OC)c(NC[C@@H](O)CO)c1 ZINC000049820759 175167026 /nfs/dbraw/zinc/16/70/26/175167026.db2.gz IKUPFFHKSRGNHD-MRVPVSSYSA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(OC)c(NC[C@H](O)CO)c1 ZINC000037876915 175167334 /nfs/dbraw/zinc/16/73/34/175167334.db2.gz IKUPFFHKSRGNHD-QMMMGPOBSA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(OC)c2c(=O)oc(=O)[nH]c12 ZINC000021982309 175169594 /nfs/dbraw/zinc/16/95/94/175169594.db2.gz ZEGCXMKZYBSUBF-UHFFFAOYSA-N 0 0 223.184 0.499 10 0 BCAERN COc1ccc(OC)c([C@](C)([NH3+])C(=O)[O-])c1 ZINC000019505491 175169969 /nfs/dbraw/zinc/16/99/69/175169969.db2.gz UZYPSCZGJZEHKJ-NSHDSACASA-N 0 0 225.244 0.962 10 0 BCAERN COc1ccc(OC2CC2)c(S(N)(=O)=O)n1 ZINC000095729485 175171269 /nfs/dbraw/zinc/17/12/69/175171269.db2.gz HHPFLBXRYRXDNO-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1ccc([C@@H](O)CNC(C)=O)cc1OC ZINC000049829539 175180930 /nfs/dbraw/zinc/18/09/30/175180930.db2.gz NIIBVFMOHDNAEO-JTQLQIEISA-N 0 0 239.271 0.873 10 0 BCAERN COc1ccc([C@@H]2NC(=O)NC2=O)cc1OC ZINC000004945760 175185128 /nfs/dbraw/zinc/18/51/28/175185128.db2.gz DAQRVONEYVCTSF-VIFPVBQESA-N 0 0 236.227 0.584 10 0 BCAERN COc1ccc([C@H](O)C(N)=O)cc1OC ZINC000045823693 175193361 /nfs/dbraw/zinc/19/33/61/175193361.db2.gz XOBBTBYPWWXVJH-VIFPVBQESA-N 0 0 211.217 0.223 10 0 BCAERN COc1ccc2c(c1OC)CN(CCO)C2=O ZINC000089210938 175222828 /nfs/dbraw/zinc/22/28/28/175222828.db2.gz VLVIUVSWCNZLTF-UHFFFAOYSA-N 0 0 237.255 0.652 10 0 BCAERN COc1cccc(-c2ncn(N)c2N)c1 ZINC000052838154 175237699 /nfs/dbraw/zinc/23/76/99/175237699.db2.gz PFWHOJGTBWCPDB-UHFFFAOYSA-N 0 0 204.233 0.855 10 0 BCAERN COc1cccc(C=O)c1OCC(=O)N(C)C ZINC000035412871 175249361 /nfs/dbraw/zinc/24/93/61/175249361.db2.gz NWFUCLMOXMDIMM-UHFFFAOYSA-N 0 0 237.255 0.975 10 0 BCAERN CC(C)COCCN1CCOC[C@@H]1CO ZINC000232669254 487630385 /nfs/dbraw/zinc/63/03/85/487630385.db2.gz BQFDVCLDGZHBLB-NSHDSACASA-N 0 0 217.309 0.352 10 0 BCAERN COc1cccc(NS(=O)(=O)CCCO)c1 ZINC000057535016 175278800 /nfs/dbraw/zinc/27/88/00/175278800.db2.gz DBXDKPCLSZEMPK-UHFFFAOYSA-N 0 0 245.300 0.819 10 0 BCAERN COc1cccc(OC[C@H]([NH3+])CC(=O)[O-])c1 ZINC000057516936 175284061 /nfs/dbraw/zinc/28/40/61/175284061.db2.gz PMLQJFUDIIMORA-MRVPVSSYSA-N 0 0 225.244 0.876 10 0 BCAERN COc1cccc(O[C@@H](CC[NH3+])C(=O)[O-])c1 ZINC000077338155 175284401 /nfs/dbraw/zinc/28/44/01/175284401.db2.gz PWBRKDKHTYOFCO-JTQLQIEISA-N 0 0 225.244 0.876 10 0 BCAERN COc1cccc2c1CC[NH2+][C@H]2C(=O)[O-] ZINC000082378229 175302593 /nfs/dbraw/zinc/30/25/93/175302593.db2.gz UBHJKSCECHWTGU-SNVBAGLBSA-N 0 0 207.229 0.967 10 0 BCAERN COc1ccccc1CC[NH2+]CC(=O)[O-] ZINC000057495812 175323330 /nfs/dbraw/zinc/32/33/30/175323330.db2.gz SDESOIFUFLMNHX-UHFFFAOYSA-N 0 0 209.245 0.912 10 0 BCAERN COc1ccccc1C[C@H]1NCCNC1=O ZINC000095751015 175333840 /nfs/dbraw/zinc/33/38/40/175333840.db2.gz CYFDIHXQLSWLRU-SNVBAGLBSA-N 0 0 220.272 0.326 10 0 BCAERN COc1ccccc1OC[C@H]([NH3+])CC(=O)[O-] ZINC000057516923 175341658 /nfs/dbraw/zinc/34/16/58/175341658.db2.gz ZWDFYRXZHISSPC-MRVPVSSYSA-N 0 0 225.244 0.876 10 0 BCAERN COc1ccccc1[C@H](O)Cn1cnccc1=O ZINC000104282724 175354304 /nfs/dbraw/zinc/35/43/04/175354304.db2.gz XCLHMJQQGQBDNQ-LLVKDONJSA-N 0 0 246.266 0.986 10 0 BCAERN COc1cc(C)nn1-c1nccc(OC)n1 ZINC000021986326 175357270 /nfs/dbraw/zinc/35/72/70/175357270.db2.gz ZQRLCCYHPBCSDX-UHFFFAOYSA-N 0 0 220.232 0.988 10 0 BCAERN COc1ccnc(N[C@@H]2CCC[C@@H]2O)n1 ZINC000265628907 175367060 /nfs/dbraw/zinc/36/70/60/175367060.db2.gz ZXGCCYHNWIUVSD-SFYZADRCSA-N 0 0 209.249 0.811 10 0 BCAERN COc1cnn([C@@H]2CCCOC2)c(=O)c1 ZINC000091366437 175387139 /nfs/dbraw/zinc/38/71/39/175387139.db2.gz AVVIWGDCPKRSNQ-MRVPVSSYSA-N 0 0 210.233 0.603 10 0 BCAERN COc1nc(N(C)C[C@H](C)O)ccc1N ZINC000051819699 175392724 /nfs/dbraw/zinc/39/27/24/175392724.db2.gz FQHUCECFZYDJHG-ZETCQYMHSA-N 0 0 211.265 0.489 10 0 BCAERN COc1nc(Cl)nc(NC[C@@H](C)O)n1 ZINC000061514037 175392859 /nfs/dbraw/zinc/39/28/59/175392859.db2.gz ANUJZFGXWKLTST-SCSAIBSYSA-N 0 0 218.644 0.326 10 0 BCAERN COc1nc(NC[C@@H]2COCCO2)ccc1N ZINC000038062581 175396104 /nfs/dbraw/zinc/39/61/04/175396104.db2.gz BYAWCAUKNHJFFM-MRVPVSSYSA-N 0 0 239.275 0.500 10 0 BCAERN CS(=O)(=O)Nc1cc2c(cc1N)OCO2 ZINC000036742943 175432696 /nfs/dbraw/zinc/43/26/96/175432696.db2.gz KKOPGWVHAYXNPW-UHFFFAOYSA-N 0 0 230.245 0.369 10 0 BCAERN CSC1=N[C@H]2OC(=O)C=C(C)[C@@H]2C(=O)N1 ZINC000073739525 175455925 /nfs/dbraw/zinc/45/59/25/175455925.db2.gz LJAXDXLPVSQYSI-SVRRBLITSA-N 0 0 226.257 0.281 10 0 BCAERN CSCCC(=O)[C@H]1CC(=O)N(C)C1=O ZINC000100251538 175470187 /nfs/dbraw/zinc/47/01/87/175470187.db2.gz DJRDJKTZIYNAOO-ZCFIWIBFSA-N 0 0 215.274 0.314 10 0 BCAERN CSc1nnc(C(=N)NO)n1C1CC1 ZINC000075848289 175591997 /nfs/dbraw/zinc/59/19/97/175591997.db2.gz VQOUYOVNQCSIJZ-UHFFFAOYSA-N 0 0 213.266 0.639 10 0 BCAERN C[C@@H](C(=O)N1CCCC1)n1cnc(N)n1 ZINC000037730143 175603939 /nfs/dbraw/zinc/60/39/39/175603939.db2.gz MIJGRUOBVOEJBM-ZETCQYMHSA-N 0 0 209.253 0.044 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CCCO ZINC000052760817 175625444 /nfs/dbraw/zinc/62/54/44/175625444.db2.gz IRZZUTBEFCTORX-DTWKUNHWSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000054302893 175795460 /nfs/dbraw/zinc/79/54/60/175795460.db2.gz CYHJHQHQNRDTQF-HTQZYQBOSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@@H]([NH3+])CC(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000042164516 175802434 /nfs/dbraw/zinc/80/24/34/175802434.db2.gz UTOCWFYGRMXFKM-HTQZYQBOSA-N 0 0 214.265 0.189 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCCCCC1 ZINC000046463009 175855539 /nfs/dbraw/zinc/85/55/39/175855539.db2.gz JLTIKOPFCYJZAP-MRVPVSSYSA-N 0 0 213.281 0.446 10 0 BCAERN C[C@@H](N[C@H](C)c1nncn1C)c1cc[nH]n1 ZINC000037907626 175922285 /nfs/dbraw/zinc/92/22/85/175922285.db2.gz DEBZNEDMCOYHHE-HTQZYQBOSA-N 0 0 220.280 0.950 10 0 BCAERN C[C@@H](Nc1ccccc1)C(=O)NC(N)=O ZINC000020307396 175934173 /nfs/dbraw/zinc/93/41/73/175934173.db2.gz MJDRUBICSSIOBY-SSDOTTSWSA-N 0 0 207.233 0.682 10 0 BCAERN C[C@@H](OC(=O)c1cc(N)ccc1F)C(N)=O ZINC000041048113 176001417 /nfs/dbraw/zinc/00/14/17/176001417.db2.gz TXMWRPYESNAHQH-RXMQYKEDSA-N 0 0 226.207 0.439 10 0 BCAERN C[C@@H](Oc1ccc(CO)cc1)C(=O)NC(N)=O ZINC000020297267 176003917 /nfs/dbraw/zinc/00/39/17/176003917.db2.gz ZWISQXSNAGZSOV-SSDOTTSWSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@@H](Oc1ccc(N)cc1F)C(=O)NC(N)=O ZINC000037064832 176004535 /nfs/dbraw/zinc/00/45/35/176004535.db2.gz PUHWQPYRADGJOZ-RXMQYKEDSA-N 0 0 241.222 0.370 10 0 BCAERN C[C@@H](c1ccc[nH]1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089157 176017111 /nfs/dbraw/zinc/01/71/11/176017111.db2.gz CWRGNUXMUJZJBV-WPRPVWTQSA-N 0 0 223.276 0.434 10 0 BCAERN C[C@@H](c1ccccn1)n1c(N)cc(=O)[nH]c1=O ZINC000035695030 176027917 /nfs/dbraw/zinc/02/79/17/176027917.db2.gz NPOOOBRPXASJIU-ZETCQYMHSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@@H](c1ccco1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089159 176032413 /nfs/dbraw/zinc/03/24/13/176032413.db2.gz YPNLOZLJMFXQNM-IUCAKERBSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@@H](c1ccsc1)n1c(N)cc(=O)[nH]c1=O ZINC000061364038 176036020 /nfs/dbraw/zinc/03/60/20/176036020.db2.gz ZUGYFLPCKXLUQA-LURJTMIESA-N 0 0 237.284 0.790 10 0 BCAERN C[C@@H](c1nccs1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089167 176039033 /nfs/dbraw/zinc/03/90/33/176039033.db2.gz VJOJGQJLRCUZCS-YUMQZZPRSA-N 0 0 241.316 0.563 10 0 BCAERN C[C@@H]1C(=O)NCCN1C(=O)[C@@H](N)c1ccccc1 ZINC000104135518 176045412 /nfs/dbraw/zinc/04/54/12/176045412.db2.gz UQCBJSGNVFPCOG-KOLCDFICSA-N 0 0 247.298 0.033 10 0 BCAERN C[C@@H]1C(=O)Nc2cc(N)ccc2[S@@]1=O ZINC000076973866 176047152 /nfs/dbraw/zinc/04/71/52/176047152.db2.gz QOHZPNSROFILBO-YYNRFHATSA-N 0 0 210.258 0.717 10 0 BCAERN C[C@@H]1CC(=O)N1c1nnn(Cc2ccccc2)n1 ZINC000104840579 176049631 /nfs/dbraw/zinc/04/96/31/176049631.db2.gz DUQLETMGORQWFS-SECBINFHSA-N 0 0 243.270 0.847 10 0 BCAERN C[C@@H]1CCCCN1C(=O)C1=NNC(=O)CC1 ZINC000035132792 176066879 /nfs/dbraw/zinc/06/68/79/176066879.db2.gz PKXXONCJTVTZHI-MRVPVSSYSA-N 0 0 223.276 0.653 10 0 BCAERN C[C@@H]1CCCCN1C(=O)c1nc(N)n[nH]1 ZINC000055163860 176069498 /nfs/dbraw/zinc/06/94/98/176069498.db2.gz KXNHSWXXBVHUDW-ZCFIWIBFSA-N 0 0 209.253 0.402 10 0 BCAERN C[C@@H]1CCCC[N@@H+]1C[C@](C)(N)C(=O)[O-] ZINC000045226838 176074068 /nfs/dbraw/zinc/07/40/68/176074068.db2.gz ANKIYHKTYNECQI-SCZZXKLOSA-N 0 0 200.282 0.663 10 0 BCAERN C[C@@H]1CCCC[C@H]1Cn1c(N)cc(=O)[nH]c1=O ZINC000042864563 176085765 /nfs/dbraw/zinc/08/57/65/176085765.db2.gz JPQJTINOUXCOAC-BDAKNGLRSA-N 0 0 237.303 0.945 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N1CCC[C@@H](C)C1)C(=O)[O-] ZINC000035388531 176092229 /nfs/dbraw/zinc/09/22/29/176092229.db2.gz XIRXMTXMAVPEJS-RKDXNWHRSA-N 0 0 228.292 0.308 10 0 BCAERN C[C@@H]1CCCN(C(=O)Cn2ccc(N)n2)C1 ZINC000050465745 176093177 /nfs/dbraw/zinc/09/31/77/176093177.db2.gz SCNLKHFVDOIAJE-SECBINFHSA-N 0 0 222.292 0.724 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC(C)(CO)CO ZINC000229017250 176126282 /nfs/dbraw/zinc/12/62/82/176126282.db2.gz KHTVTZOTPBULER-BDAKNGLRSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@](C)(O)CO ZINC000300231128 176126790 /nfs/dbraw/zinc/12/67/90/176126790.db2.gz BCOTUOHEXFDMJS-YWVKMMECSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@@H](N)CC(N)=O)CC1 ZINC000235264709 176142572 /nfs/dbraw/zinc/14/25/72/176142572.db2.gz JSCAXQGWQAYMTM-UTLUCORTSA-N 0 0 241.335 0.274 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055164736 176143086 /nfs/dbraw/zinc/14/30/86/176143086.db2.gz HYTJTNKRVXKQCK-RQJHMYQMSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@@H]1CCC[C@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000300244490 176148102 /nfs/dbraw/zinc/14/81/02/176148102.db2.gz XUNIBBIPSGIOHB-KXUCPTDWSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000112827452 176148977 /nfs/dbraw/zinc/14/89/77/176148977.db2.gz LWSOQIQNAKMLRM-IWSPIJDZSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)C(C)(C)C2)O1 ZINC000344773970 176219523 /nfs/dbraw/zinc/21/95/23/176219523.db2.gz VFFYBSQVTRSDIM-OPRDCNLKSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)Nc2ccn(C)n2)O1 ZINC000124985324 176221133 /nfs/dbraw/zinc/22/11/33/176221133.db2.gz MCGIPQVYCOMWHB-HTQZYQBOSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC[C@H]1CC[C@@H](C)C1 ZINC000358034156 176226064 /nfs/dbraw/zinc/22/60/64/176226064.db2.gz TWADRKHNXMEGQD-HLTSFMKQSA-N 0 0 227.308 0.596 10 0 BCAERN C[C@@H]1CN(C(=O)C2(CO)COC2)CCC1(F)F ZINC000336333828 176242642 /nfs/dbraw/zinc/24/26/42/176242642.db2.gz RPOARKSLNGVXJE-MRVPVSSYSA-N 0 0 249.257 0.499 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2cncnc2)CCC1=O ZINC000329552969 176249995 /nfs/dbraw/zinc/24/99/95/176249995.db2.gz GGPCPCMITKSOAI-SECBINFHSA-N 0 0 233.271 0.457 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc(F)cc2[O-])C[C@@H]1[NH3+] ZINC000235352070 176261294 /nfs/dbraw/zinc/26/12/94/176261294.db2.gz MQHRRJSZCQZVDX-XCBNKYQSSA-N 0 0 238.262 0.951 10 0 BCAERN C[C@@H]1CN=C(NCC(=O)N(C)C)S1 ZINC000035295346 176324624 /nfs/dbraw/zinc/32/46/24/176324624.db2.gz URORBUCUGUCAAG-ZCFIWIBFSA-N 0 0 201.295 0.156 10 0 BCAERN C[C@@H]1CN=C(N[C@@H]2CCCNC2=O)S1 ZINC000050396866 176324880 /nfs/dbraw/zinc/32/48/80/176324880.db2.gz RZBZRIXBHOJFCR-RNFRBKRXSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1COCCN1C(=O)Cc1csc(N)n1 ZINC000055271448 176334295 /nfs/dbraw/zinc/33/42/95/176334295.db2.gz SDTMCOHWWQWYPZ-SSDOTTSWSA-N 0 0 241.316 0.515 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1csc(N)n1 ZINC000055185520 176334926 /nfs/dbraw/zinc/33/49/26/176334926.db2.gz DDFDPIYVNUTNCZ-ZCFIWIBFSA-N 0 0 227.289 0.586 10 0 BCAERN C[C@@H]1COCCN1Cc1ccc(C(N)=O)cc1N ZINC000035773415 176337957 /nfs/dbraw/zinc/33/79/57/176337957.db2.gz KPBHGHJTGZNZRR-SECBINFHSA-N 0 0 249.314 0.588 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)C1=COCCO1 ZINC000130975482 176345600 /nfs/dbraw/zinc/34/56/00/176345600.db2.gz WXLJMWMOGGHFAD-RKDXNWHRSA-N 0 0 227.260 0.510 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCCC1 ZINC000047532338 176386903 /nfs/dbraw/zinc/38/69/03/176386903.db2.gz DVOIDDXLELDNBR-ZJUUUORDSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Cc1csc(N)n1 ZINC000055273330 176399869 /nfs/dbraw/zinc/39/98/69/176399869.db2.gz QXEJLZJNQWBHJL-VDTYLAMSSA-N 0 0 211.290 0.792 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NCC(F)(F)F ZINC000306437952 176456413 /nfs/dbraw/zinc/45/64/13/176456413.db2.gz FXQHJSPOGGZNMX-NTSWFWBYSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@]1(C)CCCO1 ZINC000337793108 176456351 /nfs/dbraw/zinc/45/63/51/176456351.db2.gz URIBDSKAGRGZDC-YGOYTEALSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CCSC1 ZINC000337783648 176456371 /nfs/dbraw/zinc/45/63/71/176456371.db2.gz NYPKIIWBVLIHCQ-DJLDLDEBSA-N 0 0 242.344 0.523 10 0 BCAERN CC(=O)NCCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000383508691 487634084 /nfs/dbraw/zinc/63/40/84/487634084.db2.gz JQFADIZXEKVHCK-JGPRNRPPSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@](O)(CNN)c1ccc(F)c(F)c1 ZINC000071508350 176519677 /nfs/dbraw/zinc/51/96/77/176519677.db2.gz IIFFXDQEDKBDNO-SECBINFHSA-N 0 0 202.204 0.636 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000104167684 176582487 /nfs/dbraw/zinc/58/24/87/176582487.db2.gz WYEBBXJQOAJKOV-BDAKNGLRSA-N 0 0 243.307 0.147 10 0 BCAERN C[C@H](CC[NH+](C)C)NC(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054055448 176624779 /nfs/dbraw/zinc/62/47/79/176624779.db2.gz XJBIHVMESQXNRF-RKDXNWHRSA-N 0 0 245.323 0.441 10 0 BCAERN C[C@H]([NH3+])CC(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000054303161 176756200 /nfs/dbraw/zinc/75/62/00/176756200.db2.gz WCICUEMXLAJXRO-DTWKUNHWSA-N 0 0 228.292 0.437 10 0 BCAERN C[C@H](NC(=O)N1CCOCC1)[C@H]1CCCO1 ZINC000071876752 176798560 /nfs/dbraw/zinc/79/85/60/176798560.db2.gz BTHPWXIQKXZOPW-VHSXEESVSA-N 0 0 228.292 0.596 10 0 BCAERN C[C@H](NC(=O)c1c[nH]nc1N)[C@H]1CCCO1 ZINC000035735378 176816184 /nfs/dbraw/zinc/81/61/84/176816184.db2.gz GXVOVMUTANHURS-POYBYMJQSA-N 0 0 224.264 0.289 10 0 BCAERN C[C@H](NC(=O)c1c[nH]c(=S)[nH]1)[C@@H]1CCCO1 ZINC000186886645 176821319 /nfs/dbraw/zinc/82/13/19/176821319.db2.gz URPZTTMZOZHWHD-XPUUQOCRSA-N 0 0 241.316 0.996 10 0 BCAERN C[C@H](NS(=O)(=O)C1CC1)[C@@H]1CCCO1 ZINC000122879527 176885036 /nfs/dbraw/zinc/88/50/36/176885036.db2.gz WBOZQASYLAOUNY-CBAPKCEASA-N 0 0 219.306 0.636 10 0 BCAERN C[C@H](NS(=O)(=O)N(C)C)c1ccc(N)cc1 ZINC000032101347 176885743 /nfs/dbraw/zinc/88/57/43/176885743.db2.gz IOIOMXULJUHMGQ-QMMMGPOBSA-N 0 0 243.332 0.726 10 0 BCAERN C[C@H](NS(=O)(=O)c1cnc(N)nc1)C1CC1 ZINC000050655121 176886144 /nfs/dbraw/zinc/88/61/44/176886144.db2.gz VKAXRPSIFSOUAI-LURJTMIESA-N 0 0 242.304 0.136 10 0 BCAERN C[C@H](Nc1cccnn1)c1nncn1C ZINC000052831373 176937396 /nfs/dbraw/zinc/93/73/96/176937396.db2.gz GZOMDEPDCPIZKQ-ZETCQYMHSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@H](Nc1nncc2ccccc21)C(N)=O ZINC000035149169 176940623 /nfs/dbraw/zinc/94/06/23/176940623.db2.gz RBNZGVBQKOGDLM-ZETCQYMHSA-N 0 0 216.244 0.916 10 0 BCAERN C[C@H](O)CNC(=O)c1cc(F)ccc1N ZINC000035605724 176986901 /nfs/dbraw/zinc/98/69/01/176986901.db2.gz WYKBDPYCJBINGV-LURJTMIESA-N 0 0 212.224 0.519 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2coc(C)n2)C1 ZINC000310350505 487636869 /nfs/dbraw/zinc/63/68/69/487636869.db2.gz QMBCBZSFQFUFCE-QWRGUYRKSA-N 0 0 226.276 0.565 10 0 BCAERN C[C@H](O)CNc1nc(Cl)nc(N(C)C)n1 ZINC000061537419 176992478 /nfs/dbraw/zinc/99/24/78/176992478.db2.gz XKSTWKWZVFZIPQ-YFKPBYRVSA-N 0 0 231.687 0.384 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCOC1)[C@H](C)O ZINC000307139317 177004166 /nfs/dbraw/zinc/00/41/66/177004166.db2.gz BMTMEDYVDYOVBC-HRDYMLBCSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@]1(C)CCCO1 ZINC000306828976 177010986 /nfs/dbraw/zinc/01/09/86/177010986.db2.gz JBMKUIHQWBADMW-NRPADANISA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)Nc1nc(C(N)=O)cs1 ZINC000306270290 177012707 /nfs/dbraw/zinc/01/27/07/177012707.db2.gz UBURSDWBPBEFJX-WHFBIAKZSA-N 0 0 215.278 0.423 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(-c2cccnc2)no1 ZINC000021059106 177013131 /nfs/dbraw/zinc/01/31/31/177013131.db2.gz JAEDMBPNCPZKOK-XPUUQOCRSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](Sc1ccccc1N)C(=O)NC(N)=O ZINC000020422240 177029308 /nfs/dbraw/zinc/02/93/08/177029308.db2.gz HAPVDWLACGIGHB-LURJTMIESA-N 0 0 239.300 0.944 10 0 BCAERN C[C@H](c1nccn1C1CC1)S(N)(=O)=O ZINC000095088665 177054009 /nfs/dbraw/zinc/05/40/09/177054009.db2.gz KAOOYKHWWAZHCL-ZCFIWIBFSA-N 0 0 215.278 0.568 10 0 BCAERN C[C@H]1C(=O)OC2(CC[NH+](C)CC2)[C@H]1C(=O)[O-] ZINC000039110996 177060699 /nfs/dbraw/zinc/06/06/99/177060699.db2.gz IJRIVBGOBYWUOO-HTQZYQBOSA-N 0 0 227.260 0.345 10 0 BCAERN C[C@H]1CCCC[C@@]1(C(=O)[O-])[NH+]1CCNCC1 ZINC000037963241 177084340 /nfs/dbraw/zinc/08/43/40/177084340.db2.gz ANSPUWKFMUSJSI-CMPLNLGQSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@@H](N)c2cnn(C)c2)C1 ZINC000098210035 177093674 /nfs/dbraw/zinc/09/36/74/177093674.db2.gz MCZFMIJBEUWKFA-ONGXEEELSA-N 0 0 236.319 0.678 10 0 BCAERN C[C@H]1CCCN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055163894 177096426 /nfs/dbraw/zinc/09/64/26/177096426.db2.gz YWIOKWSCHJFMOF-LURJTMIESA-N 0 0 209.253 0.259 10 0 BCAERN C[C@H]1CCC[C@@H]1NC(=O)CC(N)=S ZINC000070916895 177124264 /nfs/dbraw/zinc/12/42/64/177124264.db2.gz KMFDQSHHHKXRJW-BQBZGAKWSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@H]1CCC[C@@](CO)([NH2+]CC(=O)[O-])C1 ZINC000053126438 177127593 /nfs/dbraw/zinc/12/75/93/177127593.db2.gz QQQJOBMKMBMYKH-WCBMZHEXSA-N 0 0 201.266 0.602 10 0 BCAERN C[C@H]1CCN(C(=O)C2CCC(=O)CC2)C[C@@H]1O ZINC000329137022 177145885 /nfs/dbraw/zinc/14/58/85/177145885.db2.gz DAVSQZICDKJVLR-CABZTGNLSA-N 0 0 239.315 0.975 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2cn(C)nc2N)C1 ZINC000040717391 177170474 /nfs/dbraw/zinc/17/04/74/177170474.db2.gz SFTGPGBEOZYJIP-ZETCQYMHSA-N 0 0 244.320 0.033 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2ccn(C)n2)O1 ZINC000124986043 177182178 /nfs/dbraw/zinc/18/21/78/177182178.db2.gz MCGIPQVYCOMWHB-YUMQZZPRSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@H]1CN(C(=O)C2=NNC(=O)CC2)CCS1 ZINC000122495264 177213033 /nfs/dbraw/zinc/21/30/33/177213033.db2.gz PXFKPWPEVMJQNQ-ZETCQYMHSA-N 0 0 241.316 0.216 10 0 BCAERN C[C@H]1CN(C(=O)Cc2cc[nH]n2)CCS1 ZINC000173133621 177218097 /nfs/dbraw/zinc/21/80/97/177218097.db2.gz YWWYCNALDPQXIS-QMMMGPOBSA-N 0 0 225.317 0.916 10 0 BCAERN C[C@H]1CN(C(=O)Cc2cncnc2)CCC1=O ZINC000329552970 177218820 /nfs/dbraw/zinc/21/88/20/177218820.db2.gz GGPCPCMITKSOAI-VIFPVBQESA-N 0 0 233.271 0.457 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)cn2C)CCO1 ZINC000036860990 177226301 /nfs/dbraw/zinc/22/63/01/177226301.db2.gz DFZXKHPGGHTFLF-QMMMGPOBSA-N 0 0 223.276 0.468 10 0 BCAERN C[C@H]1CN(C(=O)c2cccc(=O)[nH]2)CCS1 ZINC000229980442 177227090 /nfs/dbraw/zinc/22/70/90/177227090.db2.gz VOQWPYSGPDGPEJ-QMMMGPOBSA-N 0 0 238.312 0.952 10 0 BCAERN C[C@H]1CN(C(=O)c2ccnn2C)CCS1 ZINC000171564953 177230256 /nfs/dbraw/zinc/23/02/56/177230256.db2.gz WRZKUODPVHSVNH-QMMMGPOBSA-N 0 0 225.317 0.998 10 0 BCAERN C[C@H]1CN(CCC2CS(=O)(=O)C2)CCS1 ZINC000336251557 177248007 /nfs/dbraw/zinc/24/80/07/177248007.db2.gz PSODAYHYYFXYFW-VIFPVBQESA-N 0 0 249.401 0.858 10 0 BCAERN C[C@H]1CN(CCN2C(=O)CCC2=O)C[C@H](C)O1 ZINC000123030615 177251576 /nfs/dbraw/zinc/25/15/76/177251576.db2.gz WIONMFVUVIMLJM-UWVGGRQHSA-N 0 0 240.303 0.245 10 0 BCAERN C[C@H]1C[N@H+](C[C@@H]2CC[C@H](C(=O)[O-])O2)CCCO1 ZINC000061919451 177258103 /nfs/dbraw/zinc/25/81/03/177258103.db2.gz UJLWYGYQYFWMQK-GARJFASQSA-N 0 0 243.303 0.729 10 0 BCAERN C[C@H]1CN(NC(=O)OC(C)(C)C)C1=O ZINC000104842984 177273181 /nfs/dbraw/zinc/27/31/81/177273181.db2.gz DRLYRLDCLQUGLT-LURJTMIESA-N 0 0 200.238 0.904 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cc(N)c[nH]1 ZINC000036863226 177290224 /nfs/dbraw/zinc/29/02/24/177290224.db2.gz RUGXCPBNYMFRTJ-ZETCQYMHSA-N 0 0 209.249 0.458 10 0 BCAERN C[C@H]1COCCN1CC(=O)Nc1ccccc1N ZINC000035773683 177291233 /nfs/dbraw/zinc/29/12/33/177291233.db2.gz VMECIVIGZMSFEH-JTQLQIEISA-N 0 0 249.314 0.928 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cccnc1N ZINC000050212383 177291414 /nfs/dbraw/zinc/29/14/14/177291414.db2.gz PFUNYCMOINSDIE-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccnn1C ZINC000130997321 177299104 /nfs/dbraw/zinc/29/91/04/177299104.db2.gz PZUDCXMYUMWRFP-IUCAKERBSA-N 0 0 223.276 0.670 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cnsn1 ZINC000131329152 177299592 /nfs/dbraw/zinc/29/95/92/177299592.db2.gz LCYCVXDQUAPFIF-BQBZGAKWSA-N 0 0 227.289 0.788 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)cs1 ZINC000171046497 177347860 /nfs/dbraw/zinc/34/78/60/177347860.db2.gz IYIWIGUMVKPZLM-FSPLSTOPSA-N 0 0 224.285 0.985 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(OCC(N)=O)cc1 ZINC000171062280 177348862 /nfs/dbraw/zinc/34/88/62/177348862.db2.gz CPVDBDHLDYIRPL-KWQFWETISA-N 0 0 248.282 0.689 10 0 BCAERN C[C@@H]1CCN(C(=O)c2nc(N)n[nH]2)[C@@H](C)C1 ZINC000055169748 177356341 /nfs/dbraw/zinc/35/63/41/177356341.db2.gz GCPGTUYQVWRIMX-RQJHMYQMSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Nc1ccc(=O)n(C)c1 ZINC000170793193 177384244 /nfs/dbraw/zinc/38/42/44/177384244.db2.gz LYKXYGZTWUGXRX-IONNQARKSA-N 0 0 221.260 0.915 10 0 BCAERN C[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1 ZINC000006066787 177392317 /nfs/dbraw/zinc/39/23/17/177392317.db2.gz GTNCOIIPIKEYMW-ZETCQYMHSA-N 0 0 203.245 0.821 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CC1CCC1 ZINC000336583166 177393211 /nfs/dbraw/zinc/39/32/11/177393211.db2.gz AWYXHWMKIQDYIZ-SCZZXKLOSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000282706872 177393233 /nfs/dbraw/zinc/39/32/33/177393233.db2.gz YDZVITITCGOWFX-XCBNKYQSSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NCc1ccon1 ZINC000309120477 177393246 /nfs/dbraw/zinc/39/32/46/177393246.db2.gz NNQRMKVIGCPALA-APPZFPTMSA-N 0 0 209.249 0.431 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccccn1 ZINC000281753454 177393345 /nfs/dbraw/zinc/39/33/45/177393345.db2.gz IAYUVLOJKCMFTA-BDAKNGLRSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccoc1 ZINC000282125354 177393644 /nfs/dbraw/zinc/39/36/44/177393644.db2.gz NXXLJFQKVCTUAR-APPZFPTMSA-N 0 0 222.244 0.677 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccco1 ZINC000282086596 177393740 /nfs/dbraw/zinc/39/37/40/177393740.db2.gz LTQZWGGQZSHDCW-SFYZADRCSA-N 0 0 222.244 0.677 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)NCC1CC1 ZINC000336423471 177393805 /nfs/dbraw/zinc/39/38/05/177393805.db2.gz KJEBXNWZONRHNB-VXNVDRBHSA-N 0 0 225.292 0.363 10 0 BCAERN C[C@H]1NCCN(Cc2cccnc2)C1=O ZINC000077298730 177396769 /nfs/dbraw/zinc/39/67/69/177396769.db2.gz OJVDRENRJPETOZ-SECBINFHSA-N 0 0 205.261 0.402 10 0 BCAERN C[S@@](=O)CCC(=O)Nc1cccc(N)c1 ZINC000040972018 177491273 /nfs/dbraw/zinc/49/12/73/177491273.db2.gz LBGOLLYYILEAGL-HNNXBMFYSA-N 0 0 226.301 0.976 10 0 BCAERN C[S@](=O)CCCn1cc(N)ccc1=O ZINC000040972065 177497039 /nfs/dbraw/zinc/49/70/39/177497039.db2.gz CWPKDGXZGYAQJN-CQSZACIVSA-N 0 0 214.290 0.199 10 0 BCAERN Cc1n[nH]c(C(=O)NCc2ccccn2)c1N ZINC000050305362 177536249 /nfs/dbraw/zinc/53/62/49/177536249.db2.gz YJSYTVBMQKMOAH-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H](C)c1nncn1C ZINC000070983234 177546596 /nfs/dbraw/zinc/54/65/96/177546596.db2.gz KNYCZJCBTLRQIQ-SSDOTTSWSA-N 0 0 234.263 0.338 10 0 BCAERN Cc1ccsc1CNC(=O)[C@@H]1COCCN1 ZINC000087309072 487639818 /nfs/dbraw/zinc/63/98/18/487639818.db2.gz ZJEDIWUBMPJAHB-VIFPVBQESA-N 0 0 240.328 0.661 10 0 BCAERN O=c1nc2nccnc2c(Br)[nH]1 ZINC000504287187 226341787 /nfs/dbraw/zinc/34/17/87/226341787.db2.gz DHTXGJJYFYNHKB-UHFFFAOYSA-N 0 0 227.021 0.476 10 0 BCAERN C[C@H]1C[C@@H](O)CN(c2ccnc(C(N)=O)c2)C1 ZINC000401702854 226361490 /nfs/dbraw/zinc/36/14/90/226361490.db2.gz OVWUCRINKADIIC-WCBMZHEXSA-N 0 0 235.287 0.388 10 0 BCAERN Cc1ccnc(N2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401734163 226361886 /nfs/dbraw/zinc/36/18/86/226361886.db2.gz GOMRRCODLAMZJJ-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2CCSC2)C1 ZINC000401893462 226362832 /nfs/dbraw/zinc/36/28/32/226362832.db2.gz IHEWXHMEHZCNFG-KXUCPTDWSA-N 0 0 229.345 0.969 10 0 BCAERN COC[C@@H](C)CC(=O)NCC1CC(O)C1 ZINC000087436604 487657146 /nfs/dbraw/zinc/65/71/46/487657146.db2.gz QAXWFBFWYKYWOQ-IDKOKCKLSA-N 0 0 215.293 0.546 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H](O)C(C)(C)C ZINC000305142041 229365799 /nfs/dbraw/zinc/36/57/99/229365799.db2.gz WOGMFZPSYDYZMN-UTLUCORTSA-N 0 0 229.320 0.935 10 0 BCAERN C[C@H](NC(=O)c1cnc(N)cn1)[C@H]1CCCO1 ZINC000228570613 487678892 /nfs/dbraw/zinc/67/88/92/487678892.db2.gz CHIHJCVQTWNOGR-IONNQARKSA-N 0 0 236.275 0.356 10 0 BCAERN Cc1oncc1CN1CCO[C@H](CO)C1 ZINC000527326213 262772897 /nfs/dbraw/zinc/77/28/97/262772897.db2.gz HVJJAODDZIKENQ-JTQLQIEISA-N 0 0 212.249 0.176 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000399065011 262774843 /nfs/dbraw/zinc/77/48/43/262774843.db2.gz JZDNSCMKMRZJFH-SDDRHHMPSA-N 0 0 239.315 0.975 10 0 BCAERN C[C@H]1CCC[C@@]1(O)CNC(=O)[C@@H]1CCCO1 ZINC000327966897 262853574 /nfs/dbraw/zinc/85/35/74/262853574.db2.gz FAZZKZGKFAPEHW-JBLDHEPKSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1cccnn1 ZINC000528638674 262963675 /nfs/dbraw/zinc/96/36/75/262963675.db2.gz BAMDMGJTLLZKCA-MWLCHTKSSA-N 0 0 235.287 0.758 10 0 BCAERN Cc1cc([C@@H](C)N[C@@H]2CCNC2=O)no1 ZINC000309084220 487700441 /nfs/dbraw/zinc/70/04/41/487700441.db2.gz UZBPJIGHYWXOTJ-HTQZYQBOSA-N 0 0 209.249 0.522 10 0 BCAERN C[C@H](O)CCNC(=O)c1ccc(N)cn1 ZINC000088137914 487704802 /nfs/dbraw/zinc/70/48/02/487704802.db2.gz ZAJMFWXPSDLOCJ-ZETCQYMHSA-N 0 0 209.249 0.165 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)Cn1cnc(N)n1 ZINC000233379504 487713414 /nfs/dbraw/zinc/71/34/14/487713414.db2.gz MEBRFXGSIPIDCQ-YUMQZZPRSA-N 0 0 223.280 0.165 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384508642 487720950 /nfs/dbraw/zinc/72/09/50/487720950.db2.gz ZATHLGQDVCBYAA-LPEHRKFASA-N 0 0 242.319 0.600 10 0 BCAERN Cc1ccc(N[C@H](C(N)=O)C(C)C)nn1 ZINC000231051940 487722434 /nfs/dbraw/zinc/72/24/34/487722434.db2.gz AGQFSONQUBMMAB-VIFPVBQESA-N 0 0 208.265 0.707 10 0 BCAERN CCOC1CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000088371563 487722822 /nfs/dbraw/zinc/72/28/22/487722822.db2.gz FHWPOMLGYWFUDI-LLVKDONJSA-N 0 0 242.319 0.002 10 0 BCAERN CN(C[C@@H]1CCCCO1)C(=O)[C@@H]1COCCN1 ZINC000088371942 487723945 /nfs/dbraw/zinc/72/39/45/487723945.db2.gz XVOMIYGHKQKQFF-QWRGUYRKSA-N 0 0 242.319 0.002 10 0 BCAERN CN(C)C(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250332302 487729177 /nfs/dbraw/zinc/72/91/77/487729177.db2.gz FWSHZJOWOIUISZ-AYMMMOKOSA-N 0 0 210.277 0.237 10 0 BCAERN CNC(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250387685 487731549 /nfs/dbraw/zinc/73/15/49/487731549.db2.gz OGDUGGIUYYLUOK-AYMMMOKOSA-N 0 0 210.277 0.285 10 0 BCAERN CC(C)n1ncnc1CN[C@@H]1CCCNC1=O ZINC000088591298 487737144 /nfs/dbraw/zinc/73/71/44/487737144.db2.gz BVRLWRVBWVCIOV-SECBINFHSA-N 0 0 237.307 0.227 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCS(=O)(=O)CC1 ZINC000250867658 487742985 /nfs/dbraw/zinc/74/29/85/487742985.db2.gz RTELJVRMPLNQFT-ILWJIGKKSA-N 0 0 243.328 0.290 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCNC(=O)C[C@@H]2C)O1 ZINC000675640752 487758599 /nfs/dbraw/zinc/75/85/99/487758599.db2.gz OVIYMGGJGUXMQF-AEJSXWLSSA-N 0 0 240.303 0.291 10 0 BCAERN Cc1c[nH]nc1C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385012609 487760867 /nfs/dbraw/zinc/76/08/67/487760867.db2.gz NNRNFWHBGGEURT-IUCAKERBSA-N 0 0 223.276 0.704 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000666323312 487787898 /nfs/dbraw/zinc/78/78/98/487787898.db2.gz YJJREGMMVHREDL-BBBLOLIVSA-N 0 0 231.292 0.332 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]([NH3+])[C@@H](C)CC ZINC000251897255 487805411 /nfs/dbraw/zinc/80/54/11/487805411.db2.gz PNQGVNXAKLWQOT-DJLDLDEBSA-N 0 0 230.308 0.681 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000251895204 487805854 /nfs/dbraw/zinc/80/58/54/487805854.db2.gz PGEHBMNRBSZYFF-XLPZGREQSA-N 0 0 216.281 0.291 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000089460952 487822966 /nfs/dbraw/zinc/82/29/66/487822966.db2.gz UWTCYDDGOXLRMR-ZJUUUORDSA-N 0 0 242.319 0.685 10 0 BCAERN CCCNc1cnn(CCOCCO)c1 ZINC000757135138 586427172 /nfs/dbraw/zinc/42/71/72/586427172.db2.gz DMXNAPIRDIMDCS-UHFFFAOYSA-N 0 0 213.281 0.714 10 0 BCAERN CC1(C)CNc2nc(Cl)cc(=O)n2C1 ZINC000203688249 487861331 /nfs/dbraw/zinc/86/13/31/487861331.db2.gz XKJGJWIBHAZENY-UHFFFAOYSA-N 0 0 213.668 0.894 10 0 BCAERN O=S(=O)(NCC1CC(O)C1)c1ccccc1 ZINC000084448334 322960750 /nfs/dbraw/zinc/96/07/50/322960750.db2.gz LCVFWZBRTJQZNR-UHFFFAOYSA-N 0 0 241.312 0.736 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)[C@H](C)CO1 ZINC000403802896 487891402 /nfs/dbraw/zinc/89/14/02/487891402.db2.gz IRJWQYLIEMWCAW-BDAKNGLRSA-N 0 0 240.307 0.528 10 0 BCAERN Cn1cc(-c2cncc3nc(N)nn32)cn1 ZINC000146787226 487899769 /nfs/dbraw/zinc/89/97/69/487899769.db2.gz CWGNQZRBDIJXBK-UHFFFAOYSA-N 0 0 215.220 0.107 10 0 BCAERN CC(C)(C)CCNC(=O)[C@@H]1COCCN1 ZINC000157949654 487931151 /nfs/dbraw/zinc/93/11/51/487931151.db2.gz MDSMEUHOHHLQNE-VIFPVBQESA-N 0 0 214.309 0.527 10 0 BCAERN O=S(=O)(CC1CC1)N[C@H]1CCC[C@H](O)C1 ZINC000676845344 487936901 /nfs/dbraw/zinc/93/69/01/487936901.db2.gz LCOZOJKMDJZKCF-UWVGGRQHSA-N 0 0 233.333 0.619 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@H]1COCCN1 ZINC000083871990 487954824 /nfs/dbraw/zinc/95/48/24/487954824.db2.gz AEFRFCRJPAUZPQ-RKDXNWHRSA-N 0 0 200.282 0.280 10 0 BCAERN CC(C)CCN(C)C(=O)[C@H]1COCCN1 ZINC000083872854 487955053 /nfs/dbraw/zinc/95/50/53/487955053.db2.gz VWJPUPJKAGLIPD-SNVBAGLBSA-N 0 0 214.309 0.479 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H]1COCCN1 ZINC000083871992 487955097 /nfs/dbraw/zinc/95/50/97/487955097.db2.gz AEFRFCRJPAUZPQ-DTWKUNHWSA-N 0 0 200.282 0.280 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@@H]1COCCN1 ZINC000083871986 487955241 /nfs/dbraw/zinc/95/52/41/487955241.db2.gz AEFRFCRJPAUZPQ-BDAKNGLRSA-N 0 0 200.282 0.280 10 0 BCAERN CC[C@H](C)C[C@@H](C)NC(=O)[C@@H]1COCCN1 ZINC000083874116 487955942 /nfs/dbraw/zinc/95/59/42/487955942.db2.gz UNQYUKIDEVFNFW-AXFHLTTASA-N 0 0 228.336 0.916 10 0 BCAERN CC(=O)N[C@@H](COC(C)=O)[C@H](C)OC(C)=O ZINC000001594630 322810478 /nfs/dbraw/zinc/81/04/78/322810478.db2.gz YADOXUWHQQGDPR-WKEGUHRASA-N 0 0 231.248 0.006 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@]1(C)CO ZINC000562701407 323028534 /nfs/dbraw/zinc/02/85/34/323028534.db2.gz JZKUWNFSGPLABG-JFGNBEQYSA-N 0 0 227.304 0.785 10 0 BCAERN O=C(Nc1cncnc1)[C@H]1CC(F)(F)CN1 ZINC000570448732 323059719 /nfs/dbraw/zinc/05/97/19/323059719.db2.gz AZNRBGOWLIFDFE-SSDOTTSWSA-N 0 0 228.202 0.412 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)C1CCCCC1 ZINC000110340948 323116479 /nfs/dbraw/zinc/11/64/79/323116479.db2.gz LOCMRGKOVOPMEA-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN CC[C@H]1CCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110340928 323116541 /nfs/dbraw/zinc/11/65/41/323116541.db2.gz HBLDRRGQJSAPJZ-UWVGGRQHSA-N 0 0 224.304 0.914 10 0 BCAERN CC(=O)c1cccc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110342131 323116565 /nfs/dbraw/zinc/11/65/65/323116565.db2.gz KVZUMGVYBCNKFK-SNVBAGLBSA-N 0 0 246.266 0.964 10 0 BCAERN COc1ccccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110341093 323116640 /nfs/dbraw/zinc/11/66/40/323116640.db2.gz QMEJHMFQMXBJKI-MRVPVSSYSA-N 0 0 234.255 0.770 10 0 BCAERN O=C(Nc1ccccc1F)[C@H]1CNC(=O)C1 ZINC000110341507 323116657 /nfs/dbraw/zinc/11/66/57/323116657.db2.gz INPODUTUADBXQV-SSDOTTSWSA-N 0 0 222.219 0.900 10 0 BCAERN CCC[C@@H](CC)NC(=O)[C@H]1CNC(=O)C1 ZINC000110356632 323116977 /nfs/dbraw/zinc/11/69/77/323116977.db2.gz FGXNYCUZELGBII-RKDXNWHRSA-N 0 0 212.293 0.817 10 0 BCAERN CCOc1ncccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110352894 323116979 /nfs/dbraw/zinc/11/69/79/323116979.db2.gz UYDIYZZULCCBEO-MRVPVSSYSA-N 0 0 249.270 0.555 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)c1ccc(F)cc1 ZINC000110355453 323117073 /nfs/dbraw/zinc/11/70/73/323117073.db2.gz CKDXMZPNOQVKHN-MRVPVSSYSA-N 0 0 236.246 0.925 10 0 BCAERN CC1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110357473 323117167 /nfs/dbraw/zinc/11/71/67/323117167.db2.gz LZRKPWVMHQLLHB-SECBINFHSA-N 0 0 210.277 0.381 10 0 BCAERN CC1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110357476 323117215 /nfs/dbraw/zinc/11/72/15/323117215.db2.gz LZRKPWVMHQLLHB-VIFPVBQESA-N 0 0 210.277 0.381 10 0 BCAERN CO[C@@]1(C(=O)N2C3CCC2CC3)CCOC1 ZINC000401799149 323123912 /nfs/dbraw/zinc/12/39/12/323123912.db2.gz MDZRASVGHFKEOP-CBINBANVSA-N 0 0 225.288 0.945 10 0 BCAERN O=C(NCC1CC(O)C1)c1cncs1 ZINC000236476589 323171448 /nfs/dbraw/zinc/17/14/48/323171448.db2.gz AJWVEUQCVZOJGG-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN Cc1nnc([C@H](C)Nc2nnnn2C)s1 ZINC000309034217 323197330 /nfs/dbraw/zinc/19/73/30/323197330.db2.gz HCGIQHUOCWGWRR-BYPYZUCNSA-N 0 0 225.281 0.543 10 0 BCAERN CCOCCC(=O)N1C[C@H](O)CC[C@H]1C ZINC000399239172 323201446 /nfs/dbraw/zinc/20/14/46/323201446.db2.gz IBSZNMJFVGONCG-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN CC(C)NS(=O)(=O)N1C[C@H](O)CC[C@H]1C ZINC000399326915 323203948 /nfs/dbraw/zinc/20/39/48/323203948.db2.gz LZBKEFUNKQHFPM-RKDXNWHRSA-N 0 0 236.337 0.074 10 0 BCAERN O=C([O-])c1ccc(NCCN2CC[NH2+]CC2)cc1 ZINC000050913217 323939978 /nfs/dbraw/zinc/93/99/78/323939978.db2.gz TZGPUPYDTWDRFG-UHFFFAOYSA-N 0 0 249.314 0.702 10 0 BCAERN CC(C)c1noc(C[C@]2(O)CCOC2)n1 ZINC000536952414 323958774 /nfs/dbraw/zinc/95/87/74/323958774.db2.gz BYOIQXKSTZPSCR-SNVBAGLBSA-N 0 0 212.249 0.887 10 0 BCAERN Cn1nccc1[C@@H](C[NH3+])C1(C(=O)[O-])CCC1 ZINC000536954183 323962481 /nfs/dbraw/zinc/96/24/81/323962481.db2.gz PFSKKWXAKFMKQQ-MRVPVSSYSA-N 0 0 223.276 0.717 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@@H](O)c1cccnc1 ZINC000536959881 323972755 /nfs/dbraw/zinc/97/27/55/323972755.db2.gz LKVCXDBLOSRPFL-ZJUUUORDSA-N 0 0 238.287 0.784 10 0 BCAERN Cn1ccc(-c2nc(C(=N)N)cs2)n1 ZINC000536961174 323975236 /nfs/dbraw/zinc/97/52/36/323975236.db2.gz VMSKSKKZFAUXEX-UHFFFAOYSA-N 0 0 207.262 0.828 10 0 BCAERN CCn1ncnc1CN1[C@H](C)COC[C@@H]1C ZINC000193356097 324201386 /nfs/dbraw/zinc/20/13/86/324201386.db2.gz DHTPEMFOQITHOO-AOOOYVTPSA-N 0 0 224.308 0.907 10 0 BCAERN COc1ccc2cccnc2c1S(N)(=O)=O ZINC000521402042 324202143 /nfs/dbraw/zinc/20/21/43/324202143.db2.gz XWVXQXMOEPPMNE-UHFFFAOYSA-N 0 0 238.268 0.891 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000127993167 324798913 /nfs/dbraw/zinc/79/89/13/324798913.db2.gz JMAZMQKBOZRLIJ-NXEZZACHSA-N 0 0 243.303 0.966 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2cnn(C)c2)O1 ZINC000130282070 325034828 /nfs/dbraw/zinc/03/48/28/325034828.db2.gz LVROELBEXRMVSJ-ONGXEEELSA-N 0 0 237.303 0.946 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@H](CCO)C2)CCOC1 ZINC000543582324 325095254 /nfs/dbraw/zinc/09/52/54/325095254.db2.gz QHXFKFINZRJGKH-ZYHUDNBSSA-N 0 0 227.304 0.644 10 0 BCAERN CC1CC(C(=O)N[C@@]2(CO)CCOC2)C1 ZINC000543598635 325096682 /nfs/dbraw/zinc/09/66/82/325096682.db2.gz BNCBXSGKYRYKTM-NWGYLPEXSA-N 0 0 213.277 0.300 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@](C)(O)C1 ZINC000133965557 325334237 /nfs/dbraw/zinc/33/42/37/325334237.db2.gz XLYVTMAZMRECNM-JFGNBEQYSA-N 0 0 227.304 0.785 10 0 BCAERN CC(=O)N[C@H]1CCC[N@H+](CC2=CCCOC2)C1 ZINC000153923052 326120690 /nfs/dbraw/zinc/12/06/90/326120690.db2.gz PGGVFHPLWJSWRY-ZDUSSCGKSA-N 0 0 238.331 0.934 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@@H](C)COC ZINC000154221898 326136136 /nfs/dbraw/zinc/13/61/36/326136136.db2.gz SIPGJFRXJAXFFH-QMMMGPOBSA-N 0 0 230.308 0.157 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000154458762 326145146 /nfs/dbraw/zinc/14/51/46/326145146.db2.gz JYNGJGWJPHYBDZ-IUCAKERBSA-N 0 0 242.319 0.442 10 0 BCAERN CCNC(=O)C(C)(C)CNC(=O)[C@H](C)COC ZINC000155186097 326187929 /nfs/dbraw/zinc/18/79/29/326187929.db2.gz IBUYULJERUKAFX-SECBINFHSA-N 0 0 244.335 0.547 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@@H]2CC(F)(F)CN2)CO1 ZINC000568634003 326369801 /nfs/dbraw/zinc/36/98/01/326369801.db2.gz FTPXIFQACPLBEK-CSMHCCOUSA-N 0 0 234.246 0.277 10 0 BCAERN CCC(CC)(C[NH3+])NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000309603417 487995660 /nfs/dbraw/zinc/99/56/60/487995660.db2.gz KRGWBWLAQWUEIN-HTQZYQBOSA-N 0 0 228.292 0.341 10 0 BCAERN CCOC(=O)c1s/c(=N/N)n(C)c1C ZINC000584659120 488021116 /nfs/dbraw/zinc/02/11/16/488021116.db2.gz XZDKLXMIFFOZHW-CSKARUKUSA-N 0 0 215.278 0.346 10 0 BCAERN CC(C)C(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774517 488021362 /nfs/dbraw/zinc/02/13/62/488021362.db2.gz KTBCLCRCHUNEJJ-SNVBAGLBSA-N 0 0 214.309 0.431 10 0 BCAERN C[C@]1(Nc2cc(C#N)cnn2)CCCOC1 ZINC000396982313 488028084 /nfs/dbraw/zinc/02/80/84/488028084.db2.gz KERBHUBWOGWCOD-NSHDSACASA-N 0 0 218.260 1.329 10 0 BCAERN COc1c(N)ncnc1N1C[C@H](C)C[C@@H](O)C1 ZINC000401609514 488041987 /nfs/dbraw/zinc/04/19/87/488041987.db2.gz LSTRGSZIIBCIFJ-HTQZYQBOSA-N 0 0 238.291 0.275 10 0 BCAERN O=C(c1cn[nH]c1)N1CCn2ccnc2C1 ZINC000062329287 488066217 /nfs/dbraw/zinc/06/62/17/488066217.db2.gz RVCQRZNVQQSZGO-UHFFFAOYSA-N 0 0 217.232 0.262 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccnnc1 ZINC000677752339 488117943 /nfs/dbraw/zinc/11/79/43/488117943.db2.gz VBRPYXUVMKUDPE-VHSXEESVSA-N 0 0 221.260 0.510 10 0 BCAERN CC(C)n1ccc(CN2CCOC[C@@H]2CO)n1 ZINC000168849295 487546247 /nfs/dbraw/zinc/54/62/47/487546247.db2.gz ODSFIRCJLOASKP-LBPRGKRZSA-N 0 0 239.319 0.657 10 0 BCAERN O=C(Cc1cc[nH]n1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673908106 487476498 /nfs/dbraw/zinc/47/64/98/487476498.db2.gz WQZMAFCDQVFSBU-PSASIEDQSA-N 0 0 223.276 0.372 10 0 BCAERN Cn1ccc(CC(=O)NC[C@H]2CCC[C@H]2O)n1 ZINC000679891436 487481280 /nfs/dbraw/zinc/48/12/80/487481280.db2.gz JOASZOKTTOJZTL-MWLCHTKSSA-N 0 0 237.303 0.240 10 0 BCAERN Cc1ccc(N2CC[C@@H](CCO)C2)nn1 ZINC000149104979 487494123 /nfs/dbraw/zinc/49/41/23/487494123.db2.gz AJZHQALDZNPNMG-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000232009193 487498397 /nfs/dbraw/zinc/49/83/97/487498397.db2.gz MBJOJQZVWIXLST-GUBZILKMSA-N 0 0 242.319 0.731 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CC[C@H](C2CC2)[NH2+]1 ZINC000407359284 487524180 /nfs/dbraw/zinc/52/41/80/487524180.db2.gz PNEUVHWMGQILLA-SZEHBUNVSA-N 0 0 240.303 0.449 10 0 BCAERN Cc1noc2ncnc(SC[C@@H](O)CO)c12 ZINC000192477681 488139632 /nfs/dbraw/zinc/13/96/32/488139632.db2.gz CYIKZCXBYSUWFW-LURJTMIESA-N 0 0 241.272 0.372 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])C[C@@H]1C[NH3+] ZINC000379965264 488164711 /nfs/dbraw/zinc/16/47/11/488164711.db2.gz FOVMPMSQZGTGCB-UTINFBMNSA-N 0 0 240.303 0.150 10 0 BCAERN Cn1cc(CC(=O)N[C@H]2CCC[C@H](O)C2)cn1 ZINC000673909033 488177571 /nfs/dbraw/zinc/17/75/71/488177571.db2.gz ZOOFIVMYYVASJB-QWRGUYRKSA-N 0 0 237.303 0.382 10 0 BCAERN COC[C@H](C)NC(=O)C[C@@H]1CSCC[NH2+]1 ZINC000085612578 488189883 /nfs/dbraw/zinc/18/98/83/488189883.db2.gz XXLJFMPDGFWLGJ-DTWKUNHWSA-N 0 0 232.349 0.233 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000678354107 488246074 /nfs/dbraw/zinc/24/60/74/488246074.db2.gz FFNDLWWTHZMIPY-ZDCRXTMVSA-N 0 0 227.304 0.831 10 0 BCAERN CCCN(CC(C)(C)O)C(=O)[C@H]1CNC(=O)C1 ZINC000673843925 488309373 /nfs/dbraw/zinc/30/93/73/488309373.db2.gz LNTQUYICRVVSHF-SECBINFHSA-N 0 0 242.319 0.132 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC(C)(C)CO)O1 ZINC000119893260 490053481 /nfs/dbraw/zinc/05/34/81/490053481.db2.gz LKKYCDNOSLQNAO-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN COc1c(N)ncnc1NC[C@@H](O)C(C)(C)C ZINC000324739378 490085918 /nfs/dbraw/zinc/08/59/18/490085918.db2.gz ZRDCSLCDXUQZHX-SSDOTTSWSA-N 0 0 240.307 0.886 10 0 BCAERN COc1c(N)ncnc1NC[C@H](O)C(C)(C)C ZINC000324739385 490086097 /nfs/dbraw/zinc/08/60/97/490086097.db2.gz ZRDCSLCDXUQZHX-ZETCQYMHSA-N 0 0 240.307 0.886 10 0 BCAERN O=C1NC[C@H](CO[C@H]2CCCCO2)O1 ZINC000034583443 490106212 /nfs/dbraw/zinc/10/62/12/490106212.db2.gz DTUQLFHOLZZAEY-SFYZADRCSA-N 0 0 201.222 0.638 10 0 BCAERN COc1ccc(-n2ccc(=O)c(CO)n2)cn1 ZINC000222937353 490237086 /nfs/dbraw/zinc/23/70/86/490237086.db2.gz WVHANFAOEGOPCJ-UHFFFAOYSA-N 0 0 233.227 0.128 10 0 BCAERN O=S(=O)(N[C@H]1CCC[C@H](O)C1)C1CC1 ZINC000075156919 490517443 /nfs/dbraw/zinc/51/74/43/490517443.db2.gz MKISSAGDXIZXHX-YUMQZZPRSA-N 0 0 219.306 0.372 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CC[NH2+][C@@H]1CC)C(=O)[O-] ZINC000650781609 490539111 /nfs/dbraw/zinc/53/91/11/490539111.db2.gz HMJJQGVNIIVZRY-BBBLOLIVSA-N 0 0 242.319 0.744 10 0 BCAERN CC[C@H](NC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000127497320 490548122 /nfs/dbraw/zinc/54/81/22/490548122.db2.gz WZTVSXDRUPVHAI-KWQFWETISA-N 0 0 228.292 0.498 10 0 BCAERN CO[C@]1(C(=O)Nc2cnoc2)CCOC1 ZINC000401555739 490582376 /nfs/dbraw/zinc/58/23/76/490582376.db2.gz SPVVOYSIDLXFFW-SECBINFHSA-N 0 0 212.205 0.419 10 0 BCAERN CO[C@@]1(C(=O)N2CC(C)(C)C2)CCOC1 ZINC000401656724 490583059 /nfs/dbraw/zinc/58/30/59/490583059.db2.gz SJQYBKXULBGLRV-NSHDSACASA-N 0 0 213.277 0.660 10 0 BCAERN CO[C@]1(C(=O)N(C)Cc2cn[nH]c2)CCOC1 ZINC000401653773 490583016 /nfs/dbraw/zinc/58/30/16/490583016.db2.gz QVCHXHNPONMKIP-LLVKDONJSA-N 0 0 239.275 0.174 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCC[C@H](O)C2)CCOC1 ZINC000401915665 490588955 /nfs/dbraw/zinc/58/89/55/490588955.db2.gz XSKAWEVPBSRZGG-JBLDHEPKSA-N 0 0 243.303 0.212 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)C[C@@H]([NH3+])C(C)C ZINC000129016095 490596423 /nfs/dbraw/zinc/59/64/23/490596423.db2.gz NCKKWHMNYOLIEW-BDAKNGLRSA-N 0 0 230.308 0.681 10 0 BCAERN CCOC(=O)C(=O)[C@H]1CCO[C@H]1OCC ZINC000141529705 490614366 /nfs/dbraw/zinc/61/43/66/490614366.db2.gz TVTWPCPPHWDLGQ-GMSGAONNSA-N 0 0 216.233 0.518 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000103381745 490673748 /nfs/dbraw/zinc/67/37/48/490673748.db2.gz BAIYBGOXAZUEMB-KOLCDFICSA-N 0 0 242.319 0.396 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(CO)CC2)O1 ZINC000132233833 491134855 /nfs/dbraw/zinc/13/48/55/491134855.db2.gz HLOGOAJJJGTFNX-IUCAKERBSA-N 0 0 213.277 0.443 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncncc2Cl)C1 ZINC000309281760 491147068 /nfs/dbraw/zinc/14/70/68/491147068.db2.gz NLOWZAOXDYMUKM-YUMQZZPRSA-N 0 0 243.694 0.716 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)c(C=O)s1 ZINC000757139247 582519795 /nfs/dbraw/zinc/51/97/95/582519795.db2.gz GHPQMCXYRYWHRZ-BYPYZUCNSA-N 0 0 245.691 0.673 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(F)ncc1Cl ZINC000757145565 582528415 /nfs/dbraw/zinc/52/84/15/582528415.db2.gz NMEQDOOJGYFTRP-YFKPBYRVSA-N 0 0 230.630 0.333 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cccc(Cl)n1 ZINC000757146396 582529736 /nfs/dbraw/zinc/52/97/36/582529736.db2.gz QLBMQCQHINUOPL-LURJTMIESA-N 0 0 211.652 0.799 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(Cl)ccc1N ZINC000757150516 582534962 /nfs/dbraw/zinc/53/49/62/582534962.db2.gz PFWQAYCXOBBRJU-QMMMGPOBSA-N 0 0 225.679 0.986 10 0 BCAERN C[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](c2ccccc2N)C1 ZINC000757188118 582555316 /nfs/dbraw/zinc/55/53/16/582555316.db2.gz ICNRPYJEGBTKOJ-NXEZZACHSA-N 0 0 220.272 0.999 10 0 BCAERN Cc1cc(N)nn1[C@H](C)C(=O)NC1CC1 ZINC000300872635 582594491 /nfs/dbraw/zinc/59/44/91/582594491.db2.gz LCHAVNNTOMYMGC-SSDOTTSWSA-N 0 0 208.265 0.613 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](O)C[C@H](C)C1 ZINC000401894554 534112211 /nfs/dbraw/zinc/11/22/11/534112211.db2.gz JBSVRXQTDVXWDM-ZDCRXTMVSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401917127 534169852 /nfs/dbraw/zinc/16/98/52/534169852.db2.gz UORZZRYDZQANRB-RCWTZXSCSA-N 0 0 227.304 0.641 10 0 BCAERN CC(C)(C)COC(=O)N1CCNC(=O)C1 ZINC000057354539 518670823 /nfs/dbraw/zinc/67/08/23/518670823.db2.gz ZRAOMRPTJOWNAX-UHFFFAOYSA-N 0 0 214.265 0.601 10 0 BCAERN CCCC[C@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] ZINC000725260008 582803944 /nfs/dbraw/zinc/80/39/44/582803944.db2.gz MDFCGGKZTBGTCE-WPRPVWTQSA-N 0 0 203.282 0.977 10 0 BCAERN CC1(C)O[C@H](CC[NH3+])C[C@H](CC(=O)[O-])O1 ZINC000034441109 520613017 /nfs/dbraw/zinc/61/30/17/520613017.db2.gz BNGGGQKEDABCQY-HTQZYQBOSA-N 0 0 217.265 0.720 10 0 BCAERN CCOC(=O)[C@H](N)C[C@@H](OC)C1CC1 ZINC000334163792 521260473 /nfs/dbraw/zinc/26/04/73/521260473.db2.gz FSKNFQWURWQYQF-RKDXNWHRSA-N 0 0 201.266 0.692 10 0 BCAERN CCOC(=O)[C@H]1CC(=O)N(CC)N1CC ZINC000062710155 521281191 /nfs/dbraw/zinc/28/11/91/521281191.db2.gz CNCPSJSZHQUQEF-MRVPVSSYSA-N 0 0 214.265 0.407 10 0 BCAERN COC(=O)c1ncsc1C(=O)OC ZINC000057354265 522396527 /nfs/dbraw/zinc/39/65/27/522396527.db2.gz YMZGSCDMDPQQJO-UHFFFAOYSA-N 0 0 201.203 0.716 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)NC(C)C)C1 ZINC000079011600 534658679 /nfs/dbraw/zinc/65/86/79/534658679.db2.gz BVKGSZYDGZGSRA-JTQLQIEISA-N 0 0 227.308 0.705 10 0 BCAERN COCCNc1nc(C)c(C)c2n[nH]c(=O)n21 ZINC000057330344 523965939 /nfs/dbraw/zinc/96/59/39/523965939.db2.gz KOMRHKLCPPPMJL-UHFFFAOYSA-N 0 0 237.263 0.093 10 0 BCAERN COc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229014074 524449040 /nfs/dbraw/zinc/44/90/40/524449040.db2.gz YXDIGZIYLZXUGO-RKDXNWHRSA-N 0 0 246.226 0.276 10 0 BCAERN CC(C)[NH2+][C@@](C)(Cn1ccnc1)C(=O)[O-] ZINC000045432423 582878760 /nfs/dbraw/zinc/87/87/60/582878760.db2.gz DDIUDWIAHYBGLJ-JTQLQIEISA-N 0 0 211.265 0.724 10 0 BCAERN C[NH2+][C@](C)(Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433924 582878914 /nfs/dbraw/zinc/87/89/14/582878914.db2.gz CLHNJOQNCGMGGT-SNVBAGLBSA-N 0 0 211.265 0.563 10 0 BCAERN CCN[C@](C)(Cn1ccnc1)C(=O)OC ZINC000045432199 582878392 /nfs/dbraw/zinc/87/83/92/582878392.db2.gz RJJWQVRWHURALC-SNVBAGLBSA-N 0 0 211.265 0.424 10 0 BCAERN CCOC(=O)[C@](C)(Cn1cccn1)NC ZINC000045435080 582879267 /nfs/dbraw/zinc/87/92/67/582879267.db2.gz UTAHPMQUNYSDJI-JTQLQIEISA-N 0 0 211.265 0.424 10 0 BCAERN Cc1nccn1C[C@@H]([NH2+]C(C)C)C(=O)[O-] ZINC000045432771 582879438 /nfs/dbraw/zinc/87/94/38/582879438.db2.gz DRNFDBJMOVEJAI-SECBINFHSA-N 0 0 211.265 0.643 10 0 BCAERN Cc1nccn1CCC[C@](C)([NH3+])C(=O)[O-] ZINC000045432889 582879507 /nfs/dbraw/zinc/87/95/07/582879507.db2.gz ZPHWBZDIVKWRHP-JTQLQIEISA-N 0 0 211.265 0.774 10 0 BCAERN Cc1cc(C)n(CC[C@](C)([NH3+])C(=O)[O-])n1 ZINC000045433449 582879512 /nfs/dbraw/zinc/87/95/12/582879512.db2.gz CDQNPQUMKRTLPR-JTQLQIEISA-N 0 0 211.265 0.692 10 0 BCAERN CCN[C@H](Cn1ccnc1C)C(=O)OC ZINC000045432818 582879516 /nfs/dbraw/zinc/87/95/16/582879516.db2.gz SANMCFTWNZGASM-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN C[NH2+][C@](C)(CCCn1cncn1)C(=O)[O-] ZINC000045435774 582879595 /nfs/dbraw/zinc/87/95/95/582879595.db2.gz WPJJGUQNICOXAY-SECBINFHSA-N 0 0 212.253 0.121 10 0 BCAERN CCOC(=O)[C@@H](Cn1cc(Cl)cn1)NC ZINC000045436787 582880310 /nfs/dbraw/zinc/88/03/10/582880310.db2.gz OMFSNHNCFPSZHJ-MRVPVSSYSA-N 0 0 231.683 0.688 10 0 BCAERN COC(OC)C(=O)CP(=O)(OC)OC ZINC000388742147 582879973 /nfs/dbraw/zinc/87/99/73/582879973.db2.gz USEMKHJBUVQQFX-UHFFFAOYSA-N 0 0 226.165 0.660 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229013269 524986694 /nfs/dbraw/zinc/98/66/94/524986694.db2.gz ILDWHWCZGCAKEA-BDAKNGLRSA-N 0 0 230.227 0.576 10 0 BCAERN Cc1cc(N2NN=C3C(=O)NC(=O)[C@@H]32)ccc1F ZINC000229015049 525099099 /nfs/dbraw/zinc/09/90/99/525099099.db2.gz CKLCNAAMCVYFPC-RKDXNWHRSA-N 0 0 248.217 0.715 10 0 BCAERN Cc1cc2[nH]c(=O)n(Cc3ccco3)c(=O)c2[nH]1 ZINC000229007800 525580320 /nfs/dbraw/zinc/58/03/20/525580320.db2.gz SDIAGKAEKUHUBO-UHFFFAOYSA-N 0 0 245.238 0.968 10 0 BCAERN CC1(C)C[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000228728066 534902872 /nfs/dbraw/zinc/90/28/72/534902872.db2.gz WCOLTECWTGMYFT-IUCAKERBSA-N 0 0 213.277 0.252 10 0 BCAERN Cc1cc(-n2ccnc(NN)c2=O)ccc1F ZINC000229015016 526072895 /nfs/dbraw/zinc/07/28/95/526072895.db2.gz VGFXWDUMNOZSNB-UHFFFAOYSA-N 0 0 234.234 0.966 10 0 BCAERN CC(C)(C)OC(=O)N1CC(N2CCNC2=O)C1 ZINC000496826079 526385434 /nfs/dbraw/zinc/38/54/34/526385434.db2.gz DLRXVMBLUDQCLG-UHFFFAOYSA-N 0 0 241.291 0.631 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OCC(=O)[C@@H]2C1 ZINC000306356648 526428046 /nfs/dbraw/zinc/42/80/46/526428046.db2.gz DBPSJEHUCPWPIW-CBAPKCEASA-N 0 0 227.260 0.821 10 0 BCAERN CN1CCO[C@@H](CNC(=O)OCC2CC2)C1 ZINC000184410759 536435372 /nfs/dbraw/zinc/43/53/72/536435372.db2.gz UXQNGSRLQOVUGS-JTQLQIEISA-N 0 0 228.292 0.453 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1cccc(F)c1 ZINC000229014502 527052513 /nfs/dbraw/zinc/05/25/13/527052513.db2.gz ZMSRQJYJOJDMHQ-YUMQZZPRSA-N 0 0 234.190 0.407 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1ccc(F)cc1 ZINC000229014544 527055344 /nfs/dbraw/zinc/05/53/44/527055344.db2.gz GXZYOCVQXQDYHG-HTQZYQBOSA-N 0 0 234.190 0.407 10 0 BCAERN NCc1nc([C@@H](N)c2ccccc2)no1 ZINC000095532836 527266233 /nfs/dbraw/zinc/26/62/33/527266233.db2.gz ARWPTIKQUXZOGF-VIFPVBQESA-N 0 0 204.233 0.576 10 0 BCAERN Nc1cccc(N2C(=O)CNC2=O)c1F ZINC000238852900 527518679 /nfs/dbraw/zinc/51/86/79/527518679.db2.gz HTHVDBMBPXOCBK-UHFFFAOYSA-N 0 0 209.180 0.464 10 0 BCAERN CC(C)C(=O)O[C@H]1C(=O)CCO[C@H]1C ZINC000504588153 527550827 /nfs/dbraw/zinc/55/08/27/527550827.db2.gz ZVTFQRAZSKYSCA-IONNQARKSA-N 0 0 200.234 0.932 10 0 BCAERN CCN(C)C(=O)N1C[C@@H](O)CC[C@H]1C ZINC000307124271 527733416 /nfs/dbraw/zinc/73/34/16/527733416.db2.gz QQMCBDRBJMCEBI-BDAKNGLRSA-N 0 0 200.282 0.903 10 0 BCAERN CC(C)OC(=O)N(C)[C@@H](C)CS(C)(=O)=O ZINC000496777298 527810428 /nfs/dbraw/zinc/81/04/28/527810428.db2.gz ZMJFDVNIYMUZQH-QMMMGPOBSA-N 0 0 237.321 0.896 10 0 BCAERN CCOC(=O)[C@H]1CNC(=O)N[C@@H]1C(F)(F)F ZINC000504431613 528084444 /nfs/dbraw/zinc/08/44/44/528084444.db2.gz QYTWUUSJRPSPPX-WHFBIAKZSA-N 0 0 240.181 0.409 10 0 BCAERN CCOCCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401910678 528593820 /nfs/dbraw/zinc/59/38/20/528593820.db2.gz QCYFDTUZVJAMFD-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CC/C=C\CNC(=O)[C@@]1(OC)CCOC1 ZINC000401721483 528798526 /nfs/dbraw/zinc/79/85/26/528798526.db2.gz LPGRJQZODWFFKN-DOGVGXBMSA-N 0 0 213.277 0.874 10 0 BCAERN CC/C=C\CNC(=O)[C@]1(OC)CCOC1 ZINC000401721484 528799896 /nfs/dbraw/zinc/79/98/96/528799896.db2.gz LPGRJQZODWFFKN-WYGGZMRJSA-N 0 0 213.277 0.874 10 0 BCAERN CC[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@@H]1O ZINC000400291760 529278733 /nfs/dbraw/zinc/27/87/33/529278733.db2.gz OFGDTSRWDUSEOW-GUBZILKMSA-N 0 0 213.277 0.395 10 0 BCAERN CC(C)c1nnc(CN2CCC[C@H]2CO)n1C ZINC000170930439 534973322 /nfs/dbraw/zinc/97/33/22/534973322.db2.gz NKECSHLKDZCDAL-JTQLQIEISA-N 0 0 238.335 0.895 10 0 BCAERN CC1(CNC(=O)[C@H]2CC(F)(F)CN2)CC1 ZINC000261548877 535146858 /nfs/dbraw/zinc/14/68/58/535146858.db2.gz NZZFJGBGRQSSBC-SSDOTTSWSA-N 0 0 218.247 0.900 10 0 BCAERN CC1(C)CCC(NC(=O)[C@H](N)CC(N)=O)CC1 ZINC000079678451 535291879 /nfs/dbraw/zinc/29/18/79/535291879.db2.gz ASTVMRBYUFUSLS-SECBINFHSA-N 0 0 241.335 0.274 10 0 BCAERN CC1(C)CN(c2ncc(N)cn2)CCO1 ZINC000040455810 535359847 /nfs/dbraw/zinc/35/98/47/535359847.db2.gz MZKBJYCOHQZBEB-UHFFFAOYSA-N 0 0 208.265 0.674 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262018976 535751376 /nfs/dbraw/zinc/75/13/76/535751376.db2.gz WIRMFPCSAFZHKB-YTWAJWBKSA-N 0 0 226.320 0.668 10 0 BCAERN CC[C@@H]1COCCN1c1ncc(N)cn1 ZINC000040455815 535837670 /nfs/dbraw/zinc/83/76/70/535837670.db2.gz IYPHKYREDAXACZ-SECBINFHSA-N 0 0 208.265 0.674 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)NC)CC2 ZINC000172297734 536163226 /nfs/dbraw/zinc/16/32/26/536163226.db2.gz CDZGWDJAWOVMCR-SSDOTTSWSA-N 0 0 223.280 0.084 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)C1CC1 ZINC000070249892 536464022 /nfs/dbraw/zinc/46/40/22/536464022.db2.gz BNUNRKRXUYEHBS-VIFPVBQESA-N 0 0 211.261 0.951 10 0 BCAERN COC[C@H](C)C(=O)NC[C@H](C)C(=O)OC(C)C ZINC000173002737 536827287 /nfs/dbraw/zinc/82/72/87/536827287.db2.gz ZBISENBGBFBWJZ-UWVGGRQHSA-N 0 0 245.319 0.973 10 0 BCAERN CO[C@@H](C)C(=O)N(C)CC1CC(O)C1 ZINC000163870500 536856717 /nfs/dbraw/zinc/85/67/17/536856717.db2.gz QJTCLJNAEWLXAM-UEJVZZJDSA-N 0 0 201.266 0.251 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@H](O)C(F)(F)F ZINC000186089945 536861571 /nfs/dbraw/zinc/86/15/71/536861571.db2.gz RAVCLVRSQCQWDM-RQJHMYQMSA-N 0 0 243.225 0.651 10 0 BCAERN COC1CC(Cn2ccc(=O)c(N)c2)C1 ZINC000703852626 582937221 /nfs/dbraw/zinc/93/72/21/582937221.db2.gz TVOADSZQZAXRCY-UHFFFAOYSA-N 0 0 208.261 0.856 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccc(O)c(Cl)c1 ZINC000013347535 560214820 /nfs/dbraw/zinc/21/48/20/560214820.db2.gz BACZBJKOFPGENQ-HTQZYQBOSA-N 0 0 231.635 0.491 10 0 in-vitro BCAERN Cc1coc(-c2ccoc2S(N)(=O)=O)n1 ZINC000675052986 537861536 /nfs/dbraw/zinc/86/15/36/537861536.db2.gz CYVMODHYDSBDAV-UHFFFAOYSA-N 0 0 228.229 0.890 10 0 BCAERN COC(=O)[C@@H](N)Cn1ncc(Cl)c1C ZINC000070704478 537881666 /nfs/dbraw/zinc/88/16/66/537881666.db2.gz VIOZPKCTQSXDJE-ZETCQYMHSA-N 0 0 217.656 0.345 10 0 BCAERN Cn1c(Cl)cnc1Cn1ncc(N)n1 ZINC000725250640 538028300 /nfs/dbraw/zinc/02/83/00/538028300.db2.gz NNLXJQDFIZORFB-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN CO[C@H](C)C(=O)C1=C(O)C(C)(C)OC1 ZINC000725257084 538061131 /nfs/dbraw/zinc/06/11/31/538061131.db2.gz HOPVAUJEGDWAJV-RNFRBKRXSA-N 0 0 200.234 0.585 10 0 BCAERN CO[C@@H](C)C(=O)C1=C(O)C(C)(C)OC1 ZINC000725257083 538061217 /nfs/dbraw/zinc/06/12/17/538061217.db2.gz HOPVAUJEGDWAJV-NKWVEPMBSA-N 0 0 200.234 0.585 10 0 BCAERN COCC(=O)C1=C(O)C2(CCCC2)OC1 ZINC000725257420 538063101 /nfs/dbraw/zinc/06/31/01/538063101.db2.gz OVOQGIIEXMFLIA-QMMMGPOBSA-N 0 0 212.245 0.730 10 0 BCAERN Nc1ccn(CCn2ccccc2=O)n1 ZINC000070946051 566272808 /nfs/dbraw/zinc/27/28/08/566272808.db2.gz URHKONQRDYMRTL-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12C[C@@H](C)O[C@H]2C ZINC000307346198 566278596 /nfs/dbraw/zinc/27/85/96/566278596.db2.gz WNTXXGHCMHCKPH-KKHAAJSZSA-N 0 0 200.234 0.884 10 0 BCAERN CC[C@@H]1C[C@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000723052252 566281076 /nfs/dbraw/zinc/28/10/76/566281076.db2.gz OMUVHFOQGQOMEQ-RQJHMYQMSA-N 0 0 208.265 0.610 10 0 BCAERN c1nc2c([nH]1)[C@H](c1csnn1)NCC2 ZINC000307014424 566277538 /nfs/dbraw/zinc/27/75/38/566277538.db2.gz OYNXQPMWEYRJAD-QMMMGPOBSA-N 0 0 207.262 0.496 10 0 BCAERN C[C@@H](C(=O)N(C)C)n1cc(N)ccc1=O ZINC000725248669 566301707 /nfs/dbraw/zinc/30/17/07/566301707.db2.gz BSNVRPJOYWUMBJ-ZETCQYMHSA-N 0 0 209.249 0.080 10 0 BCAERN C[C@@H]1CN(C(=O)OC2CC2)C[C@H](C)S1(=O)=O ZINC000669381392 566427363 /nfs/dbraw/zinc/42/73/63/566427363.db2.gz IECDIINRMYBLFE-OCAPTIKFSA-N 0 0 247.316 0.793 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@H](O)[C@H](CO)CO2)OC1 ZINC000038436050 560086124 /nfs/dbraw/zinc/08/61/24/560086124.db2.gz VDWRKBZMQNPUOB-WYUUTHIRSA-N 0 0 230.304 0.909 10 0 endogenous,in-man BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(O)c(Cl)c1 ZINC000013347527 560214736 /nfs/dbraw/zinc/21/47/36/560214736.db2.gz BACZBJKOFPGENQ-JGVFFNPUSA-N 0 0 231.635 0.491 10 0 in-vitro BCAERN CC[C@]([NH3+])(CC[S@@](C)(=N)=O)C(=O)[O-] ZINC000005954753 560203973 /nfs/dbraw/zinc/20/39/73/560203973.db2.gz YAFHJNXECLHMKP-CPFSXVBKSA-N 0 0 208.283 0.245 10 0 in-vitro BCAERN NC(=O)OCc1cn(Cc2cccnc2)nn1 ZINC000725263207 566309010 /nfs/dbraw/zinc/30/90/10/566309010.db2.gz WWPPUZYCQMWPHS-UHFFFAOYSA-N 0 0 233.231 0.731 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCc1cn[nH]n1 ZINC000398371245 583129386 /nfs/dbraw/zinc/12/93/86/583129386.db2.gz QWYCORDWFAMLKD-APPZFPTMSA-N 0 0 208.265 0.857 10 0 BCAERN Cn1ccc(Cn2cc(Cl)c(N)n2)n1 ZINC000123838156 583201067 /nfs/dbraw/zinc/20/10/67/583201067.db2.gz YQXKDSIGIVORTI-UHFFFAOYSA-N 0 0 211.656 0.901 10 0 BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000006952699 574412764 /nfs/dbraw/zinc/41/27/64/574412764.db2.gz OCYROESYHWUPBP-HRDYMLBCSA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN CCn1ccnc1Cn1c(=O)ccn(CC)c1=O ZINC000111548719 588760513 /nfs/dbraw/zinc/76/05/13/588760513.db2.gz CBTTYVPVAKJYTB-UHFFFAOYSA-N 0 0 248.286 0.295 10 0 BCAERN C[C@H]1CN(C(=O)n2ccnc2)CCCO1 ZINC000112345057 588794687 /nfs/dbraw/zinc/79/46/87/588794687.db2.gz XRYJKMAYTOUMTN-VIFPVBQESA-N 0 0 209.249 0.962 10 0 BCAERN C/C=C/C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000112282305 588789577 /nfs/dbraw/zinc/78/95/77/588789577.db2.gz OKSOOZJOWCBBCF-SGRBOOSSSA-N 0 0 211.261 0.974 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H](C1CC1)CCN2 ZINC000234615933 582462071 /nfs/dbraw/zinc/46/20/71/582462071.db2.gz WRFBHOFCOPMRBZ-ZETCQYMHSA-N 0 0 222.248 0.831 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCCC[C@H]2OC ZINC000300214631 582496830 /nfs/dbraw/zinc/49/68/30/582496830.db2.gz TUGNPTQIUATVIZ-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN NC(=O)C(F)(F)CNCC(F)(F)F ZINC000757122776 582497780 /nfs/dbraw/zinc/49/77/80/582497780.db2.gz VTSARUXCAWJRMC-UHFFFAOYSA-N 0 0 206.114 0.259 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1c1noc([C@@H](N)CO)n1 ZINC000757122856 582497791 /nfs/dbraw/zinc/49/77/91/582497791.db2.gz YZVZOQRXBDZZHE-HLTSFMKQSA-N 0 0 240.307 0.829 10 0 BCAERN Nc1cccc2[nH]cc(S(N)(=O)=O)c21 ZINC000757126457 582500453 /nfs/dbraw/zinc/50/04/53/582500453.db2.gz FRRNTTNGOPBKTM-UHFFFAOYSA-N 0 0 211.246 0.398 10 0 BCAERN COC(=O)c1cnc([C@H](O)[C@H](C)OC)s1 ZINC000757129256 582504742 /nfs/dbraw/zinc/50/47/42/582504742.db2.gz MPFQLFOOCFCYQW-CAHLUQPWSA-N 0 0 231.273 0.998 10 0 BCAERN FC1(F)CN[C@@]2(CN3CCC2CC3)OC1 ZINC000757141431 582521769 /nfs/dbraw/zinc/52/17/69/582521769.db2.gz CKDDMOSPQRYOIT-JTQLQIEISA-N 0 0 218.247 0.663 10 0 BCAERN FC1(F)CN[C@]2(CN3CCC2CC3)OC1 ZINC000757141473 582522130 /nfs/dbraw/zinc/52/21/30/582522130.db2.gz CKDDMOSPQRYOIT-SNVBAGLBSA-N 0 0 218.247 0.663 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccnc(Cl)n1 ZINC000757146280 582529793 /nfs/dbraw/zinc/52/97/93/582529793.db2.gz PTRMQMNOXSGAEV-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCCC1(CCC1)O2 ZINC000757151789 582536062 /nfs/dbraw/zinc/53/60/62/582536062.db2.gz TWCBPMGDCQMUIU-JTQLQIEISA-N 0 0 231.317 0.434 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC[C@H](C1CC1)O2 ZINC000757151454 582536134 /nfs/dbraw/zinc/53/61/34/582536134.db2.gz QRMAAJHPMSZATK-NXEZZACHSA-N 0 0 231.317 0.290 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccc(C=O)o1 ZINC000757153131 582536757 /nfs/dbraw/zinc/53/67/57/582536757.db2.gz STKZJBHICPZBEX-SECBINFHSA-N 0 0 208.217 0.152 10 0 BCAERN NC(=O)c1cnn(-c2cccnc2C=O)c1 ZINC000757164089 582546074 /nfs/dbraw/zinc/54/60/74/582546074.db2.gz VBDIFMDUNIKDSU-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN C[C@@H]1[NH2+]CCC[C@H]1c1n[nH]cc1C(=O)[O-] ZINC000757170448 582550700 /nfs/dbraw/zinc/55/07/00/582550700.db2.gz FXPHSYSZJZIFIU-NKWVEPMBSA-N 0 0 209.249 0.963 10 0 BCAERN [NH3+]Cc1cc(=O)n(-c2ccc(O)cc2)[n-]1 ZINC000757171586 582551507 /nfs/dbraw/zinc/55/15/07/582551507.db2.gz SQXSMNUZRRVADG-UHFFFAOYSA-N 0 0 205.217 0.330 10 0 BCAERN CC(C)(C)c1nn2c(c1C(=O)[O-])C[NH2+]CC2 ZINC000757172696 582551959 /nfs/dbraw/zinc/55/19/59/582551959.db2.gz PXFFXWUAOFTLIG-UHFFFAOYSA-N 0 0 223.276 0.982 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc2[nH]cnc2c1 ZINC000757188010 582555098 /nfs/dbraw/zinc/55/50/98/582555098.db2.gz FLFGVQZPXXKQSX-IUCAKERBSA-N 0 0 231.255 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ncccc1F ZINC000757188615 582555930 /nfs/dbraw/zinc/55/59/30/582555930.db2.gz KJKMMKQDBPIEIU-RNFRBKRXSA-N 0 0 210.208 0.608 10 0 BCAERN Cc1nc(C)c([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])o1 ZINC000757188505 582555932 /nfs/dbraw/zinc/55/59/32/582555932.db2.gz FQFMUAUEKMPMNP-HTQZYQBOSA-N 0 0 210.233 0.679 10 0 BCAERN Cc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])nn1 ZINC000757193454 582557217 /nfs/dbraw/zinc/55/72/17/582557217.db2.gz QCVOJSDQLLMJOL-YUMQZZPRSA-N 0 0 207.233 0.173 10 0 BCAERN Cc1nnccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193449 582557294 /nfs/dbraw/zinc/55/72/94/582557294.db2.gz QCDSYTIBCBVRRS-IUCAKERBSA-N 0 0 207.233 0.173 10 0 BCAERN O=S1(=O)CC[C@@]2(CCC[C@@H]2CO)C1 ZINC000757195208 582558377 /nfs/dbraw/zinc/55/83/77/582558377.db2.gz IJLVRRFFADVEIJ-BDAKNGLRSA-N 0 0 204.291 0.584 10 0 BCAERN Cn1nnc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1C(F)F ZINC000757195097 582558453 /nfs/dbraw/zinc/55/84/53/582558453.db2.gz ZOYVMNCCPLXQLR-RFZPGFLSSA-N 0 0 246.217 0.140 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@@H](c2cncnc2)[NH2+]1 ZINC000757218604 582561817 /nfs/dbraw/zinc/56/18/17/582561817.db2.gz VFKOKWAMQUHYKR-WEDXCCLWSA-N 0 0 221.260 0.990 10 0 BCAERN Cc1cc(N)nn1[C@H]1CCCCNC1=O ZINC000300875224 582594660 /nfs/dbraw/zinc/59/46/60/582594660.db2.gz LPYRYFLFLMDXCZ-QMMMGPOBSA-N 0 0 208.265 0.615 10 0 BCAERN Cc1cc(N)nn1[C@@H]1CCCCNC1=O ZINC000300875221 582594891 /nfs/dbraw/zinc/59/48/91/582594891.db2.gz LPYRYFLFLMDXCZ-MRVPVSSYSA-N 0 0 208.265 0.615 10 0 BCAERN Cn1cc(Cn2cc(Cl)c(N)n2)nn1 ZINC000236091690 582638857 /nfs/dbraw/zinc/63/88/57/582638857.db2.gz KCFIKKJZBVCWJX-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN NC(=O)c1nn(C/C=C/Cl)cc1N ZINC000236161829 582640097 /nfs/dbraw/zinc/64/00/97/582640097.db2.gz FGLKNFCRISELKW-OWOJBTEDSA-N 0 0 200.629 0.317 10 0 BCAERN Nc1cnn2c1NCC[C@H]2[C@H]1CCOC1 ZINC000236376693 582654051 /nfs/dbraw/zinc/65/40/51/582654051.db2.gz QJFWJRZYGHJPEQ-CBAPKCEASA-N 0 0 208.265 0.859 10 0 BCAERN CC(=O)[C@H]1CCCN(c2ccnc(C(N)=O)c2)C1 ZINC000104411305 582666076 /nfs/dbraw/zinc/66/60/76/582666076.db2.gz JQGNHDQTMRYROW-JTQLQIEISA-N 0 0 247.298 0.986 10 0 BCAERN C[C@H](O)CCCn1nc(N)nc1Br ZINC000308351598 582683694 /nfs/dbraw/zinc/68/36/94/582683694.db2.gz YQSHNJLWFAUFAO-YFKPBYRVSA-N 0 0 249.112 0.784 10 0 BCAERN COC(=O)[C@@H](CC(=O)[C@H]1CCOC1)C(C)=O ZINC000725248644 582739581 /nfs/dbraw/zinc/73/95/81/582739581.db2.gz ZNHPAJAMZWOWSP-IUCAKERBSA-N 0 0 228.244 0.360 10 0 BCAERN COC[C@H](C)OC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000113683828 588849842 /nfs/dbraw/zinc/84/98/42/588849842.db2.gz XPVDXUWPKDJTKW-FXQIFTODSA-N 0 0 216.233 0.374 10 0 BCAERN Cc1cc(C)nc(Cn2cc(N)nn2)n1 ZINC000700509193 582809048 /nfs/dbraw/zinc/80/90/48/582809048.db2.gz VETWDKAUPYVNKY-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN C=CCc1c(O)n2ncc(C)c2[nH]c1=O ZINC000386719530 582836894 /nfs/dbraw/zinc/83/68/94/582836894.db2.gz ZOAGNFGRIOHWQL-SSDOTTSWSA-N 0 0 205.217 0.976 10 0 BCAERN COCC(=O)[C@@H](C)C(=O)[C@@H]1CCOC1 ZINC000393674423 582858449 /nfs/dbraw/zinc/85/84/49/582858449.db2.gz RQFQPSOPUPYNNB-HTQZYQBOSA-N 0 0 200.234 0.444 10 0 BCAERN CCCC[C@H](NC(=O)C[C@H]([NH3+])C1CC1)C(=O)[O-] ZINC000137352869 582872903 /nfs/dbraw/zinc/87/29/03/582872903.db2.gz QQGFSOAFIJOSJC-UWVGGRQHSA-N 0 0 242.319 0.873 10 0 BCAERN C[C@]([NH3+])(CCCCn1ccnc1)C(=O)[O-] ZINC000045432105 582878222 /nfs/dbraw/zinc/87/82/22/582878222.db2.gz WIMWOGHIZDXFLN-JTQLQIEISA-N 0 0 211.265 0.855 10 0 BCAERN CC(C)c1nccn1C[C@@](C)([NH3+])C(=O)[O-] ZINC000045430368 582878297 /nfs/dbraw/zinc/87/82/97/582878297.db2.gz IORVGDZBBBLICM-SNVBAGLBSA-N 0 0 211.265 0.809 10 0 BCAERN COc1ncccc1[C@@H](O)c1cn[nH]c1 ZINC000389699691 582881055 /nfs/dbraw/zinc/88/10/55/582881055.db2.gz JPDOKAIYTJDPCR-VIFPVBQESA-N 0 0 205.217 0.895 10 0 BCAERN Cc1cc(N)nn1CO[C@H]1CCCOC1 ZINC000389594399 582881439 /nfs/dbraw/zinc/88/14/39/582881439.db2.gz OIVHEUZBSQCPAQ-VIFPVBQESA-N 0 0 211.265 0.757 10 0 BCAERN Cc1c(N)cnn1[C@H]1CCS(=O)(=O)C1 ZINC000048218384 582909606 /nfs/dbraw/zinc/90/96/06/582909606.db2.gz ZEHNNHRCGCKXID-ZETCQYMHSA-N 0 0 215.278 0.133 10 0 BCAERN CCOC(=O)c1noc(-c2cccnn2)n1 ZINC000701808753 582921097 /nfs/dbraw/zinc/92/10/97/582921097.db2.gz BQUUOUPXRWJGQK-UHFFFAOYSA-N 0 0 220.188 0.703 10 0 BCAERN COCC1(COC)NCCc2occc21 ZINC000702607639 582927258 /nfs/dbraw/zinc/92/72/58/582927258.db2.gz AITBOHXFJUGYNE-UHFFFAOYSA-N 0 0 211.261 0.913 10 0 BCAERN Cc1cn(C[C@]2(C)CCNC2=O)nc1N ZINC000705065288 582953584 /nfs/dbraw/zinc/95/35/84/582953584.db2.gz ZDUJTTBQRHZTAN-JTQLQIEISA-N 0 0 208.265 0.300 10 0 BCAERN Cc1cn(C[C@@]2(C)CCNC2=O)nc1N ZINC000705065290 582954746 /nfs/dbraw/zinc/95/47/46/582954746.db2.gz ZDUJTTBQRHZTAN-SNVBAGLBSA-N 0 0 208.265 0.300 10 0 BCAERN Nc1cn(C[C@@H]2CCCOC2)ccc1=O ZINC000708574413 582987700 /nfs/dbraw/zinc/98/77/00/582987700.db2.gz NQVSZHOZHIFJRS-VIFPVBQESA-N 0 0 208.261 0.857 10 0 BCAERN NC(=O)c1nn(CCC2CCC2)cc1N ZINC000398827831 583167083 /nfs/dbraw/zinc/16/70/83/583167083.db2.gz GEENMCQZEMMEME-UHFFFAOYSA-N 0 0 208.265 0.754 10 0 BCAERN C[C@@H](C[S@@](C)=O)N(C)CC(F)(F)CN ZINC000398935885 583168092 /nfs/dbraw/zinc/16/80/92/583168092.db2.gz HMRIXTNFODDSOV-JKYUHCHBSA-N 0 0 228.308 0.279 10 0 BCAERN C[C@H]1C[C@@H](C(F)F)n2nc(C(N)=O)cc2N1 ZINC000399646767 583191379 /nfs/dbraw/zinc/19/13/79/583191379.db2.gz ZQVKWSSUJTXHAX-NJGYIYPDSA-N 0 0 230.218 0.992 10 0 BCAERN C[C@H]1C[C@H](C(F)F)n2nc(C(N)=O)cc2N1 ZINC000399646768 583191527 /nfs/dbraw/zinc/19/15/27/583191527.db2.gz ZQVKWSSUJTXHAX-UJURSFKZSA-N 0 0 230.218 0.992 10 0 BCAERN C[C@H](C(=O)N[C@H]1CNOC1)C(C)(C)C ZINC000675054407 583930033 /nfs/dbraw/zinc/93/00/33/583930033.db2.gz GUXAQNJZRSPHEM-SFYZADRCSA-N 0 0 200.282 0.688 10 0 BCAERN CO[C@]1(C(=O)Nc2c[nH]nc2Cl)CCOC1 ZINC000897645429 584034284 /nfs/dbraw/zinc/03/42/84/584034284.db2.gz LBLOBTDNMLMUET-SECBINFHSA-N 0 0 245.666 0.807 10 0 BCAERN CCCC(=O)N1CCCCS1(=O)=O ZINC000148747976 584041119 /nfs/dbraw/zinc/04/11/19/584041119.db2.gz PWFDZAMSDBGOBH-UHFFFAOYSA-N 0 0 205.279 0.739 10 0 BCAERN C[C@H](NC(=O)C1=COCCC1)c1cc(=O)[nH][nH]1 ZINC000898870594 584163456 /nfs/dbraw/zinc/16/34/56/584163456.db2.gz WQFFJVUZTNOGRW-ZETCQYMHSA-N 0 0 237.259 0.987 10 0 BCAERN C/C=C\[C@H](O)C(=O)N[C@@H]1CCc2nccn2C1 ZINC000900405767 584303652 /nfs/dbraw/zinc/30/36/52/584303652.db2.gz ATOYBQCRHJNVSB-LTFJCZIQSA-N 0 0 235.287 0.251 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000900735807 584347283 /nfs/dbraw/zinc/34/72/83/584347283.db2.gz NYJWPCSNVINUNB-FQVWWYAISA-N 0 0 249.314 0.673 10 0 BCAERN CCC/C=C\[C@H](O)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000900868693 584363232 /nfs/dbraw/zinc/36/32/32/584363232.db2.gz UODLWGCMWJMOLA-YWMOWJBSSA-N 0 0 241.331 0.981 10 0 BCAERN CCC/C=C/[C@H](O)C(=O)N[C@@H]1CCO[C@H]1C ZINC000901263571 584417526 /nfs/dbraw/zinc/41/75/26/584417526.db2.gz ISWSOPOYPIBDPP-VJZJGBKASA-N 0 0 227.304 0.997 10 0 BCAERN C[C@@H](O)C[C@H](C)CNC(=O)N1CCOCC1 ZINC000133900081 584909980 /nfs/dbraw/zinc/90/99/80/584909980.db2.gz FSDHREOBDHOEJB-VHSXEESVSA-N 0 0 230.308 0.435 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1n[nH]cc1C ZINC000260975662 585024391 /nfs/dbraw/zinc/02/43/91/585024391.db2.gz OXCXMBPXJXUUKR-UHFFFAOYSA-N 0 0 221.220 0.680 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCCc1ccoc12 ZINC000703063311 585029794 /nfs/dbraw/zinc/02/97/94/585029794.db2.gz IESVJEZHCFVWLG-SNVBAGLBSA-N 0 0 227.285 0.439 10 0 BCAERN COCCC[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000232447343 585031087 /nfs/dbraw/zinc/03/10/87/585031087.db2.gz ITEJDYQICHVXCW-UHFFFAOYSA-N 0 0 214.221 0.499 10 0 BCAERN COC[C@H](C)C(=O)N1CCC2(CC1)OCCO2 ZINC000103429651 585102435 /nfs/dbraw/zinc/10/24/35/585102435.db2.gz WAHHASCPPZLJLI-JTQLQIEISA-N 0 0 243.303 0.634 10 0 BCAERN COC[C@H](C)C(=O)OC[C@H]1CCOC1 ZINC000103552144 585335873 /nfs/dbraw/zinc/33/58/73/585335873.db2.gz NYOJQENMNKOUNF-IUCAKERBSA-N 0 0 202.250 0.849 10 0 BCAERN C[C@@]1(c2cc(N)n(CCO)n2)CCCO1 ZINC000300778207 585634033 /nfs/dbraw/zinc/63/40/33/585634033.db2.gz RGZHKLCVBBJJEG-JTQLQIEISA-N 0 0 211.265 0.483 10 0 BCAERN O=C(/C=C\C1CC1)N1CCOC[C@H]1c1nc[nH]n1 ZINC000793508847 586021069 /nfs/dbraw/zinc/02/10/69/586021069.db2.gz MVONORNBGPMHNB-XOULXFPDSA-N 0 0 248.286 0.671 10 0 BCAERN COC[C@H](C)n1nnc2c1ncnc2N ZINC000757564216 586254239 /nfs/dbraw/zinc/25/42/39/586254239.db2.gz CLCKWSYMXYJHHG-YFKPBYRVSA-N 0 0 208.225 0.011 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC(F)F ZINC000103651736 586266166 /nfs/dbraw/zinc/26/61/66/586266166.db2.gz QCQDEBUZAZZXKZ-WHFBIAKZSA-N 0 0 208.160 0.604 10 0 BCAERN COCCCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000103658975 586272279 /nfs/dbraw/zinc/27/22/79/586272279.db2.gz DYBYSZUATBJKPL-JGVFFNPUSA-N 0 0 216.233 0.375 10 0 BCAERN C[C@H](C1CC1)n1nnc2c1ncnc2N ZINC000757566069 586305959 /nfs/dbraw/zinc/30/59/59/586305959.db2.gz KLNYZSGTHLUGAV-RXMQYKEDSA-N 0 0 204.237 0.775 10 0 BCAERN S=c1[nH]cnc2c1nnn2C[C@@H]1CCCO1 ZINC000757569694 586376524 /nfs/dbraw/zinc/37/65/24/586376524.db2.gz WFHJYSOWEIBRSG-LURJTMIESA-N 0 0 237.288 0.689 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CCCn2nnnc21 ZINC000756957719 586420989 /nfs/dbraw/zinc/42/09/89/586420989.db2.gz KTOXMEMKVHBOTF-SSDOTTSWSA-N 0 0 224.264 0.892 10 0 BCAERN CC(C)(CO)CNC(=S)NCCF ZINC000757130870 586425883 /nfs/dbraw/zinc/42/58/83/586425883.db2.gz MRCJFMCRHFDFLK-UHFFFAOYSA-N 0 0 208.302 0.439 10 0 BCAERN Nc1nc2n(n1)CC[C@H](C(F)(F)F)C2 ZINC000757129729 586426106 /nfs/dbraw/zinc/42/61/06/586426106.db2.gz JFOONCJGHCRIPO-BYPYZUCNSA-N 0 0 206.171 0.985 10 0 BCAERN CC1(C)C[NH2+][C@H](C(=O)[O-])O[C@@]12CCCOC2 ZINC000757139216 586427880 /nfs/dbraw/zinc/42/78/80/586427880.db2.gz GHIKBCBNYRCZJH-GZMMTYOYSA-N 0 0 229.276 0.592 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cccc(N)c1 ZINC000757146436 586428616 /nfs/dbraw/zinc/42/86/16/586428616.db2.gz QQNKVNLAQHOSJC-JTQLQIEISA-N 0 0 205.261 0.328 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)OCC(F)(F)F ZINC000757151015 586428914 /nfs/dbraw/zinc/42/89/14/586428914.db2.gz XANDRIDTHCBRIV-SCSAIBSYSA-N 0 0 226.154 0.245 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)C1=CC(=S)CS1 ZINC000757162244 586431677 /nfs/dbraw/zinc/43/16/77/586431677.db2.gz XTHMVELVANKRQI-ZCFIWIBFSA-N 0 0 242.325 0.737 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)N1CCCCC1 ZINC000757161553 586432236 /nfs/dbraw/zinc/43/22/36/586432236.db2.gz UFLOTTAHASGEOI-MRVPVSSYSA-N 0 0 211.265 0.152 10 0 BCAERN CC(C)c1nn2c(c1C(=O)[O-])C[NH2+]CC2 ZINC000757172857 586433244 /nfs/dbraw/zinc/43/32/44/586433244.db2.gz SOBYGEVLRIVUDK-UHFFFAOYSA-N 0 0 209.249 0.808 10 0 BCAERN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180243 586433380 /nfs/dbraw/zinc/43/33/80/586433380.db2.gz YBXANISQUXWJRN-SVRRBLITSA-N 0 0 209.249 0.616 10 0 BCAERN Cc1cccnc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757190210 586435372 /nfs/dbraw/zinc/43/53/72/586435372.db2.gz ITCDFZBVAATLML-BDAKNGLRSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc(F)nc1 ZINC000757190281 586435588 /nfs/dbraw/zinc/43/55/88/586435588.db2.gz QPNMEUIULVFSTH-JGVFFNPUSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc(F)nc1 ZINC000757190285 586435654 /nfs/dbraw/zinc/43/56/54/586435654.db2.gz QPNMEUIULVFSTH-YUMQZZPRSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@H]1Cc2ccccc2O1 ZINC000757192868 586436013 /nfs/dbraw/zinc/43/60/13/586436013.db2.gz OJGMHAJIKBGFOY-CKYFFXLPSA-N 0 0 233.267 0.910 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C(F)(F)C(F)F ZINC000757192582 586436071 /nfs/dbraw/zinc/43/60/71/586436071.db2.gz MPPUIMMTNZVVOY-QWWZWVQMSA-N 0 0 215.146 0.807 10 0 BCAERN Cc1nn(C2CCC2)cc1CS(N)(=O)=O ZINC000757196065 586436899 /nfs/dbraw/zinc/43/68/99/586436899.db2.gz OSUPEHIPHGAXQR-UHFFFAOYSA-N 0 0 229.305 0.705 10 0 BCAERN CC1(C)CC2(C1)CCO[C@@H]2CS(N)(=O)=O ZINC000757206400 586437619 /nfs/dbraw/zinc/43/76/19/586437619.db2.gz ANTORNFITQYEGC-MRVPVSSYSA-N 0 0 233.333 0.870 10 0 BCAERN NS(=O)(=O)C[C@H]1OCC[C@]12CCCOCC2 ZINC000757212771 586439188 /nfs/dbraw/zinc/43/91/88/586439188.db2.gz RFKVRNOZCCUALD-NXEZZACHSA-N 0 0 249.332 0.251 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCCC12CCCC2 ZINC000757212334 586439654 /nfs/dbraw/zinc/43/96/54/586439654.db2.gz PJFQIPNOUASBQP-QMMMGPOBSA-N 0 0 219.306 0.624 10 0 BCAERN CCn1cc([C@@H]2CCC[NH2+][C@H]2C(=O)[O-])cn1 ZINC000757232824 586443237 /nfs/dbraw/zinc/44/32/37/586443237.db2.gz JKJDUDGNXRZWIK-VHSXEESVSA-N 0 0 223.276 0.823 10 0 BCAERN CCn1cc([C@H]2CCC[NH2+][C@@H]2C(=O)[O-])cn1 ZINC000757232848 586443332 /nfs/dbraw/zinc/44/33/32/586443332.db2.gz JKJDUDGNXRZWIK-ZJUUUORDSA-N 0 0 223.276 0.823 10 0 BCAERN CC(C)(Br)COC(=O)C1C[NH2+]C1 ZINC000757547146 586459481 /nfs/dbraw/zinc/45/94/81/586459481.db2.gz DLNIXIZQLQJZCW-UHFFFAOYSA-N 0 0 236.109 0.923 10 0 BCAERN CCOCCCn1nnc2c1ncnc2N ZINC000757564056 586461000 /nfs/dbraw/zinc/46/10/00/586461000.db2.gz AXOSWMVZOOXDKH-UHFFFAOYSA-N 0 0 222.252 0.230 10 0 BCAERN COC(=O)c1nc2[nH]ccc2c(NC2CC2)n1 ZINC000757564067 586461156 /nfs/dbraw/zinc/46/11/56/586461156.db2.gz AXTYMGLCTLKKPG-UHFFFAOYSA-N 0 0 232.243 0.741 10 0 BCAERN COC[C@H](C)n1nnc2c1nc[nH]c2=S ZINC000757565862 586461470 /nfs/dbraw/zinc/46/14/70/586461470.db2.gz BXSJXSWJJJJDIO-YFKPBYRVSA-N 0 0 225.277 0.717 10 0 BCAERN CS(=O)(=O)Cc1nc2[nH]ccc2c(N)n1 ZINC000757569921 586462413 /nfs/dbraw/zinc/46/24/13/586462413.db2.gz VDVCZOQYLOFYQZ-UHFFFAOYSA-N 0 0 226.261 0.036 10 0 BCAERN Nc1ncnc2c1nnn2CC(F)(F)F ZINC000757570537 586462465 /nfs/dbraw/zinc/46/24/65/586462465.db2.gz XHLYZTVDKBWSIJ-UHFFFAOYSA-N 0 0 218.142 0.366 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCCS2(=O)=O)O1 ZINC000121492899 587943462 /nfs/dbraw/zinc/94/34/62/587943462.db2.gz QKXCTZFXGZQGSB-YUMQZZPRSA-N 0 0 233.289 0.116 10 0 BCAERN COC[C@H](C)C(=O)N1CCC2(C1)OCCO2 ZINC000108810546 588488535 /nfs/dbraw/zinc/48/85/35/588488535.db2.gz DGJGPMBPOZHZCS-VIFPVBQESA-N 0 0 229.276 0.244 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC(=O)C1CC1 ZINC000109373530 588558387 /nfs/dbraw/zinc/55/83/87/588558387.db2.gz DEUKDNNDQHTBRS-JGVFFNPUSA-N 0 0 226.228 0.318 10 0 BCAERN [NH3+][C@H](C(=O)N[C@@H]1CCCOC1)c1ccccc1 ZINC000109549026 588568222 /nfs/dbraw/zinc/56/82/22/588568222.db2.gz FSGBFNRFTAJIED-NEPJUHHUSA-N 0 0 234.299 0.982 10 0 BCAERN CN(C)c1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110341186 588653499 /nfs/dbraw/zinc/65/34/99/588653499.db2.gz GYXSLTPUFPUZPW-VIFPVBQESA-N 0 0 247.298 0.827 10 0 BCAERN O=C(NOCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110358238 588653698 /nfs/dbraw/zinc/65/36/98/588653698.db2.gz IHIPGZODIOEHTO-JTQLQIEISA-N 0 0 234.255 0.371 10 0 BCAERN CCOCCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000118151499 589155430 /nfs/dbraw/zinc/15/54/30/589155430.db2.gz VYYSSNWNSPOGEB-RKDXNWHRSA-N 0 0 230.260 0.765 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)N(C)CCS(C)(=O)=O ZINC000120009361 589356295 /nfs/dbraw/zinc/35/62/95/589356295.db2.gz PSHYASCASAEJST-SFYZADRCSA-N 0 0 234.321 0.081 10 0 BCAERN COC(=O)COC(=O)[C@H]1CC[C@@H](C)O1 ZINC000122599949 589606548 /nfs/dbraw/zinc/60/65/48/589606548.db2.gz WCHXATSDADPTLS-RNFRBKRXSA-N 0 0 202.206 0.270 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCCn2cccn2)O1 ZINC000122975871 589646728 /nfs/dbraw/zinc/64/67/28/589646728.db2.gz OTLBKXAFWYETPE-UWVGGRQHSA-N 0 0 224.260 0.994 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCCn2cccn2)O1 ZINC000122975121 589646737 /nfs/dbraw/zinc/64/67/37/589646737.db2.gz OTLBKXAFWYETPE-NXEZZACHSA-N 0 0 224.260 0.994 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CCC1OCCO1 ZINC000123559018 589752859 /nfs/dbraw/zinc/75/28/59/589752859.db2.gz MMBJEWRLWVYQOK-JTQLQIEISA-N 0 0 243.303 0.777 10 0 BCAERN CCOC(=O)COC(=O)[C@H]1CC[C@H](C)O1 ZINC000124037485 589907279 /nfs/dbraw/zinc/90/72/79/589907279.db2.gz JIWQROHYVKXXDX-JGVFFNPUSA-N 0 0 216.233 0.660 10 0 BCAERN COC(=O)N[C@@H](C(=O)N(C)C[C@@H](C)O)C(C)C ZINC000126868176 590477622 /nfs/dbraw/zinc/47/76/22/590477622.db2.gz FNCHRAOHZMPJGH-RKDXNWHRSA-N 0 0 246.307 0.206 10 0 BCAERN CC(C)OC(=O)N1CCC[C@H]1C(N)=O ZINC000126931441 590509477 /nfs/dbraw/zinc/50/94/77/590509477.db2.gz OVJUTZQAPOPCOD-ZETCQYMHSA-N 0 0 200.238 0.481 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1COCCO1 ZINC000127043843 590550800 /nfs/dbraw/zinc/55/08/00/590550800.db2.gz XHHIAIHKWHGNKK-MRVPVSSYSA-N 0 0 203.238 0.536 10 0 BCAERN CC(C)OC(=O)N[C@@H](C)C[S@@](C)=O ZINC000127816348 590789753 /nfs/dbraw/zinc/78/97/53/590789753.db2.gz AVJZVQYXKGWYAL-CPFSXVBKSA-N 0 0 207.295 0.888 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000128303520 590975395 /nfs/dbraw/zinc/97/53/95/590975395.db2.gz OJEFORXWJZGBSX-XHNCKOQMSA-N 0 0 229.276 0.622 10 0 BCAERN NC(=O)CC1CCN(C(=O)n2ccnc2)CC1 ZINC000129832908 591412217 /nfs/dbraw/zinc/41/22/17/591412217.db2.gz VHDKMOXSHDIKLV-UHFFFAOYSA-N 0 0 236.275 0.439 10 0 BCAERN CN(Cc1nccn1C)C(=O)n1ccnc1 ZINC000129910150 591418646 /nfs/dbraw/zinc/41/86/46/591418646.db2.gz NNGWIMHAKIMRCX-UHFFFAOYSA-N 0 0 219.248 0.717 10 0 BCAERN C[C@H](O)c1ccc(N2CCO[C@@H](CO)C2)nc1 ZINC000213301613 591460473 /nfs/dbraw/zinc/46/04/73/591460473.db2.gz VOGSAFQLFBKMFR-GXSJLCMTSA-N 0 0 238.287 0.332 10 0 BCAERN COC[C@@H](OC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000131719158 591645137 /nfs/dbraw/zinc/64/51/37/591645137.db2.gz IGGQYATXBNLOFL-DTWKUNHWSA-N 0 0 227.260 0.091 10 0 BCAERN Cc1nc(COC(=O)[C@@H]2CNC(=O)C2)oc1C ZINC000132743840 591734391 /nfs/dbraw/zinc/73/43/91/591734391.db2.gz PURCKAFQNFVUCC-QMMMGPOBSA-N 0 0 238.243 0.471 10 0 BCAERN CCc1nc(Cn2ccc([C@H](C)O)n2)no1 ZINC000133762245 591855299 /nfs/dbraw/zinc/85/52/99/591855299.db2.gz VXTXNPSVDKIGDD-ZETCQYMHSA-N 0 0 222.248 0.930 10 0 BCAERN CCN(CC)C(=O)Cn1ccc([C@@H](C)O)n1 ZINC000133774350 591855457 /nfs/dbraw/zinc/85/54/57/591855457.db2.gz SGOKSFNDFAGTNP-SECBINFHSA-N 0 0 225.292 0.805 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)NC2CCCC2)n1 ZINC000133770799 591855783 /nfs/dbraw/zinc/85/57/83/591855783.db2.gz XEARDTMMKABWBI-SECBINFHSA-N 0 0 237.303 0.995 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)CO ZINC000300368863 592509503 /nfs/dbraw/zinc/50/95/03/592509503.db2.gz BVJXVPRIRUZMRE-UTLUCORTSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)Nc1nc[nH]n1 ZINC000300389496 592509966 /nfs/dbraw/zinc/50/99/66/592509966.db2.gz VOAQQAUZZZJRDU-RQJHMYQMSA-N 0 0 210.237 0.558 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](CO)C1 ZINC000300392118 592510067 /nfs/dbraw/zinc/51/00/67/592510067.db2.gz YNIWSALOLPEJGD-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000300620418 592516475 /nfs/dbraw/zinc/51/64/75/592516475.db2.gz XYZZKWQGNHCMLT-MXWKQRLJSA-N 0 0 243.303 0.021 10 0 BCAERN C/C=C\C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000223425316 592530927 /nfs/dbraw/zinc/53/09/27/592530927.db2.gz OKSOOZJOWCBBCF-AZVKUDOFSA-N 0 0 211.261 0.974 10 0 BCAERN O=C(Nc1ncccn1)NC1CC(CO)C1 ZINC000828702890 592706573 /nfs/dbraw/zinc/70/65/73/592706573.db2.gz GZZAIPLNVQUFMH-UHFFFAOYSA-N 0 0 222.248 0.369 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)n2ccnc2)C[C@H]1C ZINC000094997095 635405260 /nfs/dbraw/zinc/40/52/60/635405260.db2.gz HKVKOXAHIIPIBS-RKDXNWHRSA-N 0 0 237.259 0.592 10 0 BCAERN NC(=O)[C@@H]1CCN(C(=O)N2CCCCC2)C1 ZINC000226383163 635433660 /nfs/dbraw/zinc/43/36/60/635433660.db2.gz BJHMNVIFCOZFHK-SECBINFHSA-N 0 0 225.292 0.400 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1cc[nH]n1 ZINC000234093377 635549218 /nfs/dbraw/zinc/54/92/18/635549218.db2.gz RFARIPLVJJKZQS-VHSXEESVSA-N 0 0 223.276 0.841 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC1(O)CCC1 ZINC000234135434 635549337 /nfs/dbraw/zinc/54/93/37/635549337.db2.gz OQLHEMROMNEYIU-NXEZZACHSA-N 0 0 227.304 0.833 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C)n1 ZINC000234111323 635549386 /nfs/dbraw/zinc/54/93/86/635549386.db2.gz ULJXQFYIRYHHRB-JGVFFNPUSA-N 0 0 224.264 0.867 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@H]2CO)ccn1 ZINC000235835245 635587907 /nfs/dbraw/zinc/58/79/07/635587907.db2.gz LHKSBKSEEUARQH-LLVKDONJSA-N 0 0 236.271 0.223 10 0 BCAERN CCn1ncnc1C[C@@H](O)c1cn[nH]c1 ZINC000379832104 631244188 /nfs/dbraw/zinc/24/41/88/631244188.db2.gz CYWLLKYZAIPNSM-MRVPVSSYSA-N 0 0 207.237 0.297 10 0 BCAERN CC1(Cn2cc(N)c(C(N)=O)n2)CCC1 ZINC000379888170 631251438 /nfs/dbraw/zinc/25/14/38/631251438.db2.gz YXLDOSXNTVWCRX-UHFFFAOYSA-N 0 0 208.265 0.754 10 0 BCAERN CCNC(=S)N1CC[C@@H](CCO)C1 ZINC000308304253 631272291 /nfs/dbraw/zinc/27/22/91/631272291.db2.gz NNXSFYKFMHYLFE-QMMMGPOBSA-N 0 0 202.323 0.585 10 0 BCAERN c1ncc(-c2noc([C@H]3COCCN3)n2)s1 ZINC000083131112 631419442 /nfs/dbraw/zinc/41/94/42/631419442.db2.gz PNQFLYUQVGWHJT-ZCFIWIBFSA-N 0 0 238.272 0.854 10 0 BCAERN CNc1cc(N[C@H]2CCCNC2=O)ncn1 ZINC000087826266 631483291 /nfs/dbraw/zinc/48/32/91/631483291.db2.gz BCIUEEFTDOZJHZ-ZETCQYMHSA-N 0 0 221.264 0.209 10 0 BCAERN COC[C@H]([NH3+])C(=O)[N-]OCc1ccccc1 ZINC000088004683 631485496 /nfs/dbraw/zinc/48/54/96/631485496.db2.gz WLHSSFDXFSCONV-JTQLQIEISA-N 0 0 224.260 0.208 10 0 BCAERN CCOC(CN1CCO[C@H](CO)C1)OCC ZINC000088092806 631487492 /nfs/dbraw/zinc/48/74/92/631487492.db2.gz XGRGSFPGAUBXEX-JTQLQIEISA-N 0 0 233.308 0.079 10 0 BCAERN NC(=O)NCCCOC(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176142563 631540608 /nfs/dbraw/zinc/54/06/08/631540608.db2.gz HNSIUXPGDGVEAS-RKDXNWHRSA-N 0 0 226.276 0.634 10 0 BCAERN COCc1nnc(N[C@@H](C)[C@H](C)O)s1 ZINC000308751035 631563671 /nfs/dbraw/zinc/56/36/71/631563671.db2.gz ULNHLFCBFRHAKC-WDSKDSINSA-N 0 0 217.294 0.866 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)(C)O)C[C@H]1C ZINC000234548814 631582327 /nfs/dbraw/zinc/58/23/27/631582327.db2.gz BFTMORQAILQXAP-SFYZADRCSA-N 0 0 229.276 0.025 10 0 BCAERN C[C@@H]1CC(OC(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000248491004 635674518 /nfs/dbraw/zinc/67/45/18/635674518.db2.gz IKZWXXZEANEQAP-HLTSFMKQSA-N 0 0 241.287 0.622 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)[N-]O[C@H]1CCCCO1 ZINC000236978055 635676917 /nfs/dbraw/zinc/67/69/17/635676917.db2.gz CJGTWJVXZCXSAR-BDAKNGLRSA-N 0 0 216.281 0.688 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)Nc1nnn(C)n1 ZINC000932259458 635626533 /nfs/dbraw/zinc/62/65/33/635626533.db2.gz ZXJPXQGVTIQIRZ-RQJHMYQMSA-N 0 0 224.268 0.520 10 0 BCAERN Cc1cn(CCn2ccsc2=O)nc1N ZINC000700260872 631729375 /nfs/dbraw/zinc/72/93/75/631729375.db2.gz MUUWDCFRSGYHOK-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN Cc1cc(C)nc(Cn2cc(N)cn2)n1 ZINC000700480702 631786886 /nfs/dbraw/zinc/78/68/86/631786886.db2.gz RKCWHOYRSNKVIJ-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN C[C@@H](NC(=O)CNCC(F)(F)F)[C@H](C)O ZINC000309038714 631807878 /nfs/dbraw/zinc/80/78/78/631807878.db2.gz JTXNJIRQGCQWAS-RITPCOANSA-N 0 0 228.214 0.024 10 0 BCAERN CN1CCO[C@H](CNC(=O)C(C)(C)F)C1 ZINC000309059544 631832212 /nfs/dbraw/zinc/83/22/12/631832212.db2.gz VCVIGMSMPQJGIR-MRVPVSSYSA-N 0 0 218.272 0.181 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1nc(C)c(C)c1C ZINC000045437985 631837378 /nfs/dbraw/zinc/83/73/78/631837378.db2.gz FXTVJRLSBXQGKH-JTQLQIEISA-N 0 0 225.292 0.699 10 0 BCAERN CCOC(=O)[C@@H](Cn1nc(C)nc1C)NC ZINC000045459546 631837904 /nfs/dbraw/zinc/83/79/04/631837904.db2.gz XEASCRZEPXOYDN-SECBINFHSA-N 0 0 226.280 0.046 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)OCC ZINC000049375407 631881739 /nfs/dbraw/zinc/88/17/39/631881739.db2.gz OQZXXEPRWWJQQO-YUMQZZPRSA-N 0 0 216.281 0.182 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@H](C)C(=O)OC ZINC000309149074 631910153 /nfs/dbraw/zinc/91/01/53/631910153.db2.gz OEVTWBKNNLEOEU-HRDYMLBCSA-N 0 0 229.276 0.479 10 0 BCAERN CNC(=O)c1cc(NCC2CC(O)C2)ccn1 ZINC000091525843 632054248 /nfs/dbraw/zinc/05/42/48/632054248.db2.gz NDODOWJKVKFOEA-UHFFFAOYSA-N 0 0 235.287 0.624 10 0 BCAERN Cc1ccnn1CC(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000222551106 635732909 /nfs/dbraw/zinc/73/29/09/635732909.db2.gz NXDNWKKZAIYGNA-GFCCVEGCSA-N 0 0 248.330 0.402 10 0 BCAERN Cn1nnc(NC(=O)OCC(F)(F)F)n1 ZINC000127629265 632397956 /nfs/dbraw/zinc/39/79/56/632397956.db2.gz KWFNSFARQQQGMC-UHFFFAOYSA-N 0 0 225.130 0.321 10 0 BCAERN CSCC[C@H](C)NC(=O)[C@H]1COCCN1 ZINC000158318484 632465028 /nfs/dbraw/zinc/46/50/28/632465028.db2.gz ANBWQAREOMOBFH-DTWKUNHWSA-N 0 0 232.349 0.233 10 0 BCAERN CCN(CCS(C)(=O)=O)C[C@](C)(O)CC ZINC000162045848 632502140 /nfs/dbraw/zinc/50/21/40/632502140.db2.gz GAEQWBAIWRTDCQ-SNVBAGLBSA-N 0 0 237.365 0.514 10 0 BCAERN CCCOCCOC(=O)NCC1CC(O)C1 ZINC000309588273 632551156 /nfs/dbraw/zinc/55/11/56/632551156.db2.gz XGFHQHPIEJJWOR-UHFFFAOYSA-N 0 0 231.292 0.910 10 0 BCAERN C[C@@H](Nc1nccn2cnnc12)[C@H](C)O ZINC000309051037 632630311 /nfs/dbraw/zinc/63/03/11/632630311.db2.gz RCQXWZKJDAUCGN-RQJHMYQMSA-N 0 0 207.237 0.306 10 0 BCAERN CNc1nc(C(=O)N[C@@H]2C[C@H]2CO)cs1 ZINC000309089857 632635472 /nfs/dbraw/zinc/63/54/72/632635472.db2.gz BUFQJRKCERNGLT-NTSWFWBYSA-N 0 0 227.289 0.295 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)N=c1sccn1C ZINC000255652308 632678842 /nfs/dbraw/zinc/67/88/42/632678842.db2.gz LJAIPSREKRCMAK-RQJHMYQMSA-N 0 0 240.284 0.323 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N=c1sccn1C ZINC000255652306 632678931 /nfs/dbraw/zinc/67/89/31/632678931.db2.gz LJAIPSREKRCMAK-RNFRBKRXSA-N 0 0 240.284 0.323 10 0 BCAERN Cc1ncn(C[C@@H]([NH2+]C(C)C)C(=O)[O-])c1C ZINC000051928146 632766127 /nfs/dbraw/zinc/76/61/27/632766127.db2.gz MGRBKAHVQOFMEF-SNVBAGLBSA-N 0 0 225.292 0.951 10 0 BCAERN C[C@@]1(COC(=O)[C@@H]2CNC(=O)C2)CCCO1 ZINC000177237492 632790825 /nfs/dbraw/zinc/79/08/25/632790825.db2.gz CHSDJBLTHPQLFD-KWQFWETISA-N 0 0 227.260 0.235 10 0 BCAERN C[C@@H](OC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000177279116 632800955 /nfs/dbraw/zinc/80/09/55/632800955.db2.gz FSJZJWXEGGXYPF-APPZFPTMSA-N 0 0 211.261 0.854 10 0 BCAERN Cc1nc(Cl)nc(OCCO)c1N ZINC000235821999 632834554 /nfs/dbraw/zinc/83/45/54/632834554.db2.gz GWLKMRLPBQCEOA-UHFFFAOYSA-N 0 0 203.629 0.392 10 0 BCAERN Cc1cnnc(N2CC[C@@H](CCO)C2)c1 ZINC000235973887 632857227 /nfs/dbraw/zinc/85/72/27/632857227.db2.gz AKLVYZHSLKISOQ-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN COC(=O)/C(C)=C/C[N@@H+]1CC[C@@H](CCO)C1 ZINC000162057022 632886555 /nfs/dbraw/zinc/88/65/55/632886555.db2.gz PCHYMHLWMGDTAF-LFJXOHPOSA-N 0 0 227.304 0.810 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccnc1F ZINC000236190054 632893636 /nfs/dbraw/zinc/89/36/36/632893636.db2.gz MXWVRJMLLXMKRY-MRVPVSSYSA-N 0 0 237.234 0.229 10 0 BCAERN Nc1cncc(Br)c1OCCO ZINC000236375921 632926944 /nfs/dbraw/zinc/92/69/44/632926944.db2.gz IMFMWIUCJLQGEI-UHFFFAOYSA-N 0 0 233.065 0.797 10 0 BCAERN C[C@@H](NC(=O)N1CCCO1)[C@@H]1CCCO1 ZINC000332752052 632969490 /nfs/dbraw/zinc/96/94/90/632969490.db2.gz ALPAJNUIRWTUOC-BDAKNGLRSA-N 0 0 214.265 0.901 10 0 BCAERN C[C@@H](NC(=O)Cc1ccc(N)cn1)[C@@H]1CCCO1 ZINC000229601981 632982045 /nfs/dbraw/zinc/98/20/45/632982045.db2.gz QPDDICJWVIXAFX-SKDRFNHKSA-N 0 0 249.314 0.890 10 0 BCAERN Cc1nn(CC(=O)N(C)C(C)C)cc1N ZINC000704850050 633092448 /nfs/dbraw/zinc/09/24/48/633092448.db2.gz UUTIPLQVQHRWPI-UHFFFAOYSA-N 0 0 210.281 0.641 10 0 BCAERN Cc1cn(CCCCS(C)(=O)=O)nc1N ZINC000707337107 633174965 /nfs/dbraw/zinc/17/49/65/633174965.db2.gz JJEWEMLFVXSQQI-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN CON(C)C(=O)[C@@H]1CCNCC1(F)F ZINC000306510742 635968258 /nfs/dbraw/zinc/96/82/58/635968258.db2.gz DLDWTZBQCUVOLM-LURJTMIESA-N 0 0 208.208 0.251 10 0 BCAERN O=C(n1ccnc1)N1CCC2(C1)OCCO2 ZINC000306614127 635972217 /nfs/dbraw/zinc/97/22/17/635972217.db2.gz OLTVXTVEWKKOBE-UHFFFAOYSA-N 0 0 223.232 0.300 10 0 BCAERN Cc1nc(C)c(F)c(N[C@H]2CCOC2=O)n1 ZINC000894999268 636013780 /nfs/dbraw/zinc/01/37/80/636013780.db2.gz VINYMPHHZPQKQQ-ZETCQYMHSA-N 0 0 225.223 0.960 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cccc(F)n1 ZINC000307600941 635991153 /nfs/dbraw/zinc/99/11/53/635991153.db2.gz ROOUBCALXWFOTO-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN O=C(NC1CC1)c1ccc(-n2cnnc2)nc1 ZINC000223055082 636002575 /nfs/dbraw/zinc/00/25/75/636002575.db2.gz OPTIRNVCNKDZTB-UHFFFAOYSA-N 0 0 229.243 0.555 10 0 BCAERN COC(=O)N[C@@H](C(=O)N[C@H]1CCOC1)C(C)C ZINC000178998971 636057505 /nfs/dbraw/zinc/05/75/05/636057505.db2.gz ARDKWLNNCVUYJM-DTWKUNHWSA-N 0 0 244.291 0.272 10 0 BCAERN CNc1c(Cl)ncnc1N[C@@H]1C[C@H]1CO ZINC000308922250 633834268 /nfs/dbraw/zinc/83/42/68/633834268.db2.gz HIAMHRMANLDWPF-NTSWFWBYSA-N 0 0 228.683 0.964 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC1OCCO1 ZINC000182341741 633944047 /nfs/dbraw/zinc/94/40/47/633944047.db2.gz ULPYXCCQMJOAJZ-RKDXNWHRSA-N 0 0 201.266 0.469 10 0 BCAERN Cc1nc2ccc(N[C@H](C)[C@H](C)O)nn2n1 ZINC000309923877 633945547 /nfs/dbraw/zinc/94/55/47/633945547.db2.gz UJXJECSARFVWLS-RQJHMYQMSA-N 0 0 221.264 0.614 10 0 BCAERN CCn1ccnc1CN[C@@]1(C)CCOC1=O ZINC000309952241 633975512 /nfs/dbraw/zinc/97/55/12/633975512.db2.gz GQRIARUVWGHQEO-NSHDSACASA-N 0 0 223.276 0.698 10 0 BCAERN CCO[N-]C(=O)C[NH2+]CCc1ccccc1 ZINC000309632976 633978927 /nfs/dbraw/zinc/97/89/27/633978927.db2.gz IKJYQYOAZMMFLX-UHFFFAOYSA-N 0 0 222.288 0.886 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@H]1CC[C@H](C)O1 ZINC000184110194 633997886 /nfs/dbraw/zinc/99/78/86/633997886.db2.gz DOVKKONBJJSELN-XLPZGREQSA-N 0 0 216.233 0.659 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000329372531 634030255 /nfs/dbraw/zinc/03/02/55/634030255.db2.gz KJFPCCAXKFBUMK-LNFKQOIKSA-N 0 0 243.303 0.020 10 0 BCAERN CON(C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000185354638 634040674 /nfs/dbraw/zinc/04/06/74/634040674.db2.gz UBQCMWLSPMIXNO-SFYZADRCSA-N 0 0 202.254 0.757 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cc(=O)[nH]c(C)n2)C1 ZINC000310100924 634073259 /nfs/dbraw/zinc/07/32/59/634073259.db2.gz BKYHOECCZSRUMJ-IUCAKERBSA-N 0 0 239.275 0.077 10 0 BCAERN COC(=O)N[C@@H](C(=O)NC[C@@H](C)OC)C(C)C ZINC000189142657 634167690 /nfs/dbraw/zinc/16/76/90/634167690.db2.gz KGXFISPLKYYYJH-RKDXNWHRSA-N 0 0 246.307 0.518 10 0 BCAERN CCOC[C@H](C)OC(=O)Cc1cnn(C)c1 ZINC000190779185 634192960 /nfs/dbraw/zinc/19/29/60/634192960.db2.gz XZWIFNLFIDOAHW-VIFPVBQESA-N 0 0 226.276 0.931 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1CCN(C)C(=O)C1 ZINC000190747550 634194509 /nfs/dbraw/zinc/19/45/09/634194509.db2.gz GLMVVIXETJDZMU-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN O=C(NOCCC(F)(F)F)[C@@H]1CNC(=O)C1 ZINC000162603185 634226736 /nfs/dbraw/zinc/22/67/36/634226736.db2.gz NJPNTRUVIBEHPT-YFKPBYRVSA-N 0 0 240.181 0.123 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C[C@H]1[NH+](C)C ZINC000123556482 634242994 /nfs/dbraw/zinc/24/29/94/634242994.db2.gz WELSJWAFAOFEDJ-QCLAVDOMSA-N 0 0 240.303 0.116 10 0 BCAERN CCCCN1CCOC[C@@H]1C(=O)OCCOC ZINC000194202800 634310594 /nfs/dbraw/zinc/31/05/94/634310594.db2.gz HGFOJIRFVYOUNQ-LLVKDONJSA-N 0 0 245.319 0.677 10 0 BCAERN Cc1nc(NC[C@@H]2CN(C)CCO2)cc(=O)[nH]1 ZINC000162745166 634333602 /nfs/dbraw/zinc/33/36/02/634333602.db2.gz CSOYTVLJXVMCEF-SECBINFHSA-N 0 0 238.291 0.233 10 0 BCAERN C[C@H](O)[C@H](C)[NH2+]Cc1c(Cl)cnn1C ZINC000336660214 635199021 /nfs/dbraw/zinc/19/90/21/635199021.db2.gz RLHOSBOIOJRFKC-BQBZGAKWSA-N 0 0 217.700 0.932 10 0 BCAERN [NH3+][C@@H](Cc1coc(Br)c1)C(=O)[O-] ZINC000083333395 635209998 /nfs/dbraw/zinc/20/99/98/635209998.db2.gz WUGJTUVXFXSIEZ-YFKPBYRVSA-N 0 0 234.049 0.997 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncnc2c1cnn2C ZINC000336776608 635288172 /nfs/dbraw/zinc/28/81/72/635288172.db2.gz GDNFTWFXUYVSMB-NKWVEPMBSA-N 0 0 221.264 0.545 10 0 BCAERN O=C(OCC(F)(F)F)N1CCOC[C@H]1CO ZINC000223036529 635360663 /nfs/dbraw/zinc/36/06/63/635360663.db2.gz RGHYHHNYZCHMFY-ZCFIWIBFSA-N 0 0 243.181 0.378 10 0 BCAERN C=CC(=O)N[C@H]1CC(=O)N2CCCC[C@H]12 ZINC000888098608 635375539 /nfs/dbraw/zinc/37/55/39/635375539.db2.gz QCFKYFHRNOIDFQ-DTWKUNHWSA-N 0 0 208.261 0.442 10 0 BCAERN Cc1ncc(C(=O)N2CCOC[C@H]2CO)s1 ZINC000235938431 635590710 /nfs/dbraw/zinc/59/07/10/635590710.db2.gz OLLJEPVWCCGLRI-MRVPVSSYSA-N 0 0 242.300 0.285 10 0 BCAERN O=C(C(F)F)N1CC[C@H](N2CCOCC2)C1 ZINC000236132768 635595428 /nfs/dbraw/zinc/59/54/28/635595428.db2.gz ADHUMXUEGWLIKP-QMMMGPOBSA-N 0 0 234.246 0.185 10 0 BCAERN Nc1nc2ccc(N3CCOCC3)cn2n1 ZINC000082729269 636414948 /nfs/dbraw/zinc/41/49/48/636414948.db2.gz ZDACUSXUGAIRIO-UHFFFAOYSA-N 0 0 219.248 0.148 10 0 BCAERN Cc1cc(CS(=O)(=O)N[C@@H](C)[C@H](C)O)no1 ZINC000344885255 636996273 /nfs/dbraw/zinc/99/62/73/636996273.db2.gz OMELAENNUSYQIF-YUMQZZPRSA-N 0 0 248.304 0.172 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccccc1F ZINC000344878318 636996355 /nfs/dbraw/zinc/99/63/55/636996355.db2.gz BFPYZKMRPMEMBB-HTQZYQBOSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1 ZINC000344884212 636996468 /nfs/dbraw/zinc/99/64/68/636996468.db2.gz NLZACNIOJXBCAL-HTQZYQBOSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccccc1F ZINC000344878319 636997075 /nfs/dbraw/zinc/99/70/75/636997075.db2.gz BFPYZKMRPMEMBB-JGVFFNPUSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CC(C)(C)C ZINC000344873388 636997207 /nfs/dbraw/zinc/99/72/07/636997207.db2.gz AUKBJUMGABEKSK-YUMQZZPRSA-N 0 0 223.338 0.721 10 0 BCAERN CC(C)OCCS(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000344925642 637003125 /nfs/dbraw/zinc/00/31/25/637003125.db2.gz XVWCQYATMIHQGV-DTWKUNHWSA-N 0 0 239.337 0.100 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1cccnc1 ZINC000346361095 637091057 /nfs/dbraw/zinc/09/10/57/637091057.db2.gz AZENQKNMNJTJCE-IUCAKERBSA-N 0 0 208.261 0.510 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccnc(N(C)C)c1 ZINC000346364295 637091108 /nfs/dbraw/zinc/09/11/08/637091108.db2.gz CIQPTWARQHNGBF-IUCAKERBSA-N 0 0 237.303 0.647 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1cccnc1 ZINC000346361096 637091334 /nfs/dbraw/zinc/09/13/34/637091334.db2.gz AZENQKNMNJTJCE-RKDXNWHRSA-N 0 0 208.261 0.510 10 0 BCAERN C[C@@H](NC(=O)C[C@@H]1CCCCO1)[C@H](C)O ZINC000346388436 637096165 /nfs/dbraw/zinc/09/61/65/637096165.db2.gz HDZGVRLYUAPQPV-UTLUCORTSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)COC(C)(C)C ZINC000346399210 637103450 /nfs/dbraw/zinc/10/34/50/637103450.db2.gz KXHIVFCOOVUMEQ-HTQZYQBOSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(F)cn1 ZINC000346399881 637104805 /nfs/dbraw/zinc/10/48/05/637104805.db2.gz ZCTPLBAEQQBVRU-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1cn2ccccc2n1 ZINC000346403208 637106813 /nfs/dbraw/zinc/10/68/13/637106813.db2.gz KKQJTGUHOJZTHE-NXEZZACHSA-N 0 0 247.298 0.762 10 0 BCAERN COc1cc(C(=O)N[C@@H](C)[C@@H](C)O)on1 ZINC000346407975 637108637 /nfs/dbraw/zinc/10/86/37/637108637.db2.gz LVKICTOGYIFBAB-NTSWFWBYSA-N 0 0 214.221 0.182 10 0 BCAERN CC(=O)NCCCCCC(=O)N[C@H](C)[C@@H](C)O ZINC000346416948 637111944 /nfs/dbraw/zinc/11/19/44/637111944.db2.gz SRDUIMYXANEVHY-NXEZZACHSA-N 0 0 244.335 0.568 10 0 BCAERN CC(=O)c1cc(C(=O)N[C@H](C)[C@H](C)O)n(C)c1 ZINC000346429323 637120968 /nfs/dbraw/zinc/12/09/68/637120968.db2.gz RURCHYSMOBEKRY-SFYZADRCSA-N 0 0 238.287 0.727 10 0 BCAERN C[C@@H](NC(=O)Cc1cccc(O)c1)[C@H](C)O ZINC000346431543 637129719 /nfs/dbraw/zinc/12/97/19/637129719.db2.gz FBBXNHBKZKICFP-BDAKNGLRSA-N 0 0 223.272 0.820 10 0 BCAERN Cc1cncc(C(=O)N[C@@H](C)[C@@H](C)O)c1 ZINC000346456549 637144237 /nfs/dbraw/zinc/14/42/37/637144237.db2.gz LQPMUDHUTJPCHK-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cncc(O)c1 ZINC000346471305 637145519 /nfs/dbraw/zinc/14/55/19/637145519.db2.gz QYXLVFGZWKCHAX-RNFRBKRXSA-N 0 0 210.233 0.286 10 0 BCAERN Cc1noc(C)c1CC(=O)N[C@@H](C)[C@@H](C)O ZINC000346469551 637145669 /nfs/dbraw/zinc/14/56/69/637145669.db2.gz QIZCUHBQVFXJPO-POYBYMJQSA-N 0 0 226.276 0.719 10 0 BCAERN Cc1noc(C)c1CC(=O)N[C@H](C)[C@H](C)O ZINC000346469552 637145849 /nfs/dbraw/zinc/14/58/49/637145849.db2.gz QIZCUHBQVFXJPO-SVRRBLITSA-N 0 0 226.276 0.719 10 0 BCAERN Cc1cnc(C(=O)N[C@H](C)[C@H](C)O)cn1 ZINC000346506925 637158882 /nfs/dbraw/zinc/15/88/82/637158882.db2.gz NDIQGBIGVAFZEG-SFYZADRCSA-N 0 0 209.249 0.284 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CNC(=O)C(C)(C)C ZINC000346524255 637164587 /nfs/dbraw/zinc/16/45/87/637164587.db2.gz SQCICVRHUWCKLJ-HTQZYQBOSA-N 0 0 230.308 0.034 10 0 BCAERN CN(C)C(=O)c1cc(N2CCC[C@@H]2CO)ccn1 ZINC000042434627 637246707 /nfs/dbraw/zinc/24/67/07/637246707.db2.gz ONXZORHKOFVYTC-LLVKDONJSA-N 0 0 249.314 0.745 10 0 BCAERN CCOC(=O)NCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000042484043 637271500 /nfs/dbraw/zinc/27/15/00/637271500.db2.gz DQLKGUINRYUMFZ-DTWKUNHWSA-N 0 0 244.291 0.416 10 0 BCAERN Nc1nc(Cl)cc(N[C@@H]2CCCNC2=O)n1 ZINC000049491235 711447207 /nfs/dbraw/zinc/44/72/07/711447207.db2.gz LIEYQVMRDATDEV-RXMQYKEDSA-N 0 0 241.682 0.403 10 0 BCAERN COCc1nc(Cn2ncc(N)n2)cs1 ZINC000149203017 638229614 /nfs/dbraw/zinc/22/96/14/638229614.db2.gz SQHORTGDCXNXAD-UHFFFAOYSA-N 0 0 225.277 0.512 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCOC[C@@H]1CO ZINC000164486907 638283004 /nfs/dbraw/zinc/28/30/04/638283004.db2.gz GFEQVILVLKXZKB-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)CC(=O)N[C@H]1CCCC[C@H]1CO ZINC000907030763 638289579 /nfs/dbraw/zinc/28/95/79/638289579.db2.gz BLOFSBKCXGRITF-IUCAKERBSA-N 0 0 229.276 0.217 10 0 BCAERN Cc1[nH]nc(Cl)c1C(=O)N[C@@H]1C[C@H]1CO ZINC000907955528 638522433 /nfs/dbraw/zinc/52/24/33/638522433.db2.gz NUUFQWUUAKCZCP-NTSWFWBYSA-N 0 0 229.667 0.482 10 0 BCAERN CC(C)CCCn1cc(N)c(=O)[nH]c1=O ZINC000165317181 638590757 /nfs/dbraw/zinc/59/07/57/638590757.db2.gz BGHNKOYWLFQSJN-UHFFFAOYSA-N 0 0 211.265 0.555 10 0 BCAERN Cc1ccnc(CNC(=O)C[C@H](O)C(C)C)n1 ZINC000911007349 639564166 /nfs/dbraw/zinc/56/41/66/639564166.db2.gz OYYDEEBGOVVKQB-JTQLQIEISA-N 0 0 237.303 0.808 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000911190130 639592099 /nfs/dbraw/zinc/59/20/99/639592099.db2.gz DQKWDWGIYVZSOI-MPKXJLSVSA-N 0 0 213.277 0.295 10 0 BCAERN CCCCO[C@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000912420321 640064727 /nfs/dbraw/zinc/06/47/27/640064727.db2.gz DBKKBETXYJQGBK-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CCOC(=O)c1noc([C@H](C)OC)n1 ZINC000163926882 640432267 /nfs/dbraw/zinc/43/22/67/640432267.db2.gz JGKJCGJJSYEYME-YFKPBYRVSA-N 0 0 200.194 0.954 10 0 BCAERN CC(C)Cc1nc(-c2nc(N)n[nH]2)n(C)n1 ZINC000055170055 640438666 /nfs/dbraw/zinc/43/86/66/640438666.db2.gz KJHNVYYIJWLYQG-UHFFFAOYSA-N 0 0 221.268 0.381 10 0 BCAERN COC(OC)[C@@H]1CC[C@H]2OC(=O)C[C@@H]21 ZINC000222067552 640453045 /nfs/dbraw/zinc/45/30/45/640453045.db2.gz NCZUCTSTKJNOMH-BWZBUEFSSA-N 0 0 200.234 0.947 10 0 BCAERN Cc1ccc(CCS(=O)(=O)CCO)cn1 ZINC000222381120 640484326 /nfs/dbraw/zinc/48/43/26/640484326.db2.gz DAPLZHDLPTXWCH-UHFFFAOYSA-N 0 0 229.301 0.340 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)n1ccnc1 ZINC000045006634 640485710 /nfs/dbraw/zinc/48/57/10/640485710.db2.gz SMMSLYYBWUIONT-VIFPVBQESA-N 0 0 238.291 0.746 10 0 BCAERN C[C@H](NC(=O)c1ccc(N)cn1)[C@H]1CCCO1 ZINC000156778111 640501136 /nfs/dbraw/zinc/50/11/36/640501136.db2.gz AZENYWFZRUJLRT-GZMMTYOYSA-N 0 0 235.287 0.961 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2O)nc1 ZINC000156890499 640516582 /nfs/dbraw/zinc/51/65/82/640516582.db2.gz OKPPTMNDIRVKEM-CABZTGNLSA-N 0 0 249.314 0.945 10 0 BCAERN Cc1c(CC(=O)Nc2ccon2)ncn(C)c1=O ZINC000222944770 640519187 /nfs/dbraw/zinc/51/91/87/640519187.db2.gz PHHMIKDKTQPSBE-UHFFFAOYSA-N 0 0 248.242 0.258 10 0 BCAERN C[C@H](C[C@H](C)O)NC(=O)N1CCOCC1 ZINC000165185158 640541726 /nfs/dbraw/zinc/54/17/26/640541726.db2.gz LPBDMOQOELLHBL-BDAKNGLRSA-N 0 0 216.281 0.188 10 0 BCAERN COC(=O)[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1 ZINC000165259059 640549895 /nfs/dbraw/zinc/54/98/95/640549895.db2.gz QEFYUSNMZSHKNF-MRVPVSSYSA-N 0 0 237.259 0.159 10 0 BCAERN CC(=O)NC[C@H](C)OC(=O)[C@H]1CC[C@H](C)O1 ZINC000157015428 640554321 /nfs/dbraw/zinc/55/43/21/640554321.db2.gz OASPTNXPFBSHQN-OYNCUSHFSA-N 0 0 229.276 0.622 10 0 BCAERN C[C@]([NH3+])(Cn1cnc2ccccc21)C(=O)[O-] ZINC000045434107 640556979 /nfs/dbraw/zinc/55/69/79/640556979.db2.gz KDLFEYCBILUHKC-NSHDSACASA-N 0 0 219.244 0.838 10 0 BCAERN CCN[C@](C)(Cn1ccnc1C)C(=O)OC ZINC000045432980 640557024 /nfs/dbraw/zinc/55/70/24/640557024.db2.gz YOLCWECMMPDBRI-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN Cc1cc(C)n(C[C@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000045433519 640558058 /nfs/dbraw/zinc/55/80/58/640558058.db2.gz BTYNPDGFYSPALG-JTQLQIEISA-N 0 0 225.292 0.951 10 0 BCAERN Cc1cnn(C[C@](C)([NH2+]C2CC2)C(=O)[O-])c1 ZINC000045436532 640559249 /nfs/dbraw/zinc/55/92/49/640559249.db2.gz VHVZMCFDGCERQI-NSHDSACASA-N 0 0 223.276 0.787 10 0 BCAERN CCc1c(C)nn(C[C@@H](N)C(=O)OC)c1C ZINC000045459042 640563136 /nfs/dbraw/zinc/56/31/36/640563136.db2.gz USGQIIHNJQAOGO-SNVBAGLBSA-N 0 0 225.292 0.563 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1nc(C)nc1C ZINC000045459591 640563157 /nfs/dbraw/zinc/56/31/57/640563157.db2.gz VQFSGLPTSPJJFW-SNVBAGLBSA-N 0 0 226.280 0.175 10 0 BCAERN CCC[NH2+][C@H](Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459518 640563685 /nfs/dbraw/zinc/56/36/85/640563685.db2.gz YEIFLMKAPBVTDE-SECBINFHSA-N 0 0 226.280 0.348 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C[C@@H]1CNC(=O)O1 ZINC000157148129 640578391 /nfs/dbraw/zinc/57/83/91/640578391.db2.gz BLLYDFWIFHUACK-IUCAKERBSA-N 0 0 242.275 0.122 10 0 BCAERN CC(C)CNC(=O)c1nn2c(c1F)OCC2 ZINC000223848515 640590082 /nfs/dbraw/zinc/59/00/82/640590082.db2.gz CITVQJIGAMEDCY-UHFFFAOYSA-N 0 0 227.239 0.800 10 0 BCAERN CCNCc1noc(-c2cn(C)cn2)n1 ZINC000225428370 640691746 /nfs/dbraw/zinc/69/17/46/640691746.db2.gz YJLPMRGRLGPXII-UHFFFAOYSA-N 0 0 207.237 0.580 10 0 BCAERN C[C@H]1CN(C(=O)n2ccnc2)CC[C@@H]1O ZINC000167899872 640757789 /nfs/dbraw/zinc/75/77/89/640757789.db2.gz PGCOGTKUVWQOFB-IUCAKERBSA-N 0 0 209.249 0.554 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000226626237 640784386 /nfs/dbraw/zinc/78/43/86/640784386.db2.gz GHORTMWGBQSLBY-OUAUKWLOSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1noc(C)c1C(=O)N1CCOC[C@@H]1CO ZINC000168443970 640807705 /nfs/dbraw/zinc/80/77/05/640807705.db2.gz DNGNHVHUFSOXCS-VIFPVBQESA-N 0 0 240.259 0.125 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@@H]2CO)n1C ZINC000168497965 640809738 /nfs/dbraw/zinc/80/97/38/640809738.db2.gz LWWZSCBJKUPLFE-JTQLQIEISA-N 0 0 238.287 0.167 10 0 BCAERN Cc1ccccc1CC(=O)N1CCOC[C@H]1CO ZINC000168584559 640815929 /nfs/dbraw/zinc/81/59/29/640815929.db2.gz HNSOGIUDYBITHO-CYBMUJFWSA-N 0 0 249.310 0.757 10 0 BCAERN OC[C@@H]1COCCN1c1ncnc2c1CCCC2 ZINC000168738905 640823127 /nfs/dbraw/zinc/82/31/27/640823127.db2.gz STNWSRIMMZHNAK-SNVBAGLBSA-N 0 0 249.314 0.553 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CCC1CCC1 ZINC000349876019 640834170 /nfs/dbraw/zinc/83/41/70/640834170.db2.gz PUVFWXQFZQSYQO-DTWKUNHWSA-N 0 0 235.349 0.865 10 0 BCAERN O=C(NC[C@H]1CCC[C@H](O)C1)n1ccnc1 ZINC000227843056 640850828 /nfs/dbraw/zinc/85/08/28/640850828.db2.gz CFRRKZKFGGSOJM-UWVGGRQHSA-N 0 0 223.276 0.992 10 0 BCAERN C/C=C/C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000087263291 640866734 /nfs/dbraw/zinc/86/67/34/640866734.db2.gz YVYXFIHBRPQLIV-HXQNXIEXSA-N 0 0 211.261 0.830 10 0 BCAERN O=C(Cc1ccco1)N1CCOC[C@@H]1CO ZINC000169805643 640877256 /nfs/dbraw/zinc/87/72/56/640877256.db2.gz AQKJGBQNTKFSGG-VIFPVBQESA-N 0 0 225.244 0.042 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(F)(F)CO ZINC000228563916 640881691 /nfs/dbraw/zinc/88/16/91/640881691.db2.gz WKVGBOQBBFUGJI-JGVFFNPUSA-N 0 0 237.246 0.545 10 0 BCAERN CCOC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228699162 640890545 /nfs/dbraw/zinc/89/05/45/640890545.db2.gz IZVWWSVKQMWIGZ-BDAKNGLRSA-N 0 0 229.276 0.290 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228790385 640895426 /nfs/dbraw/zinc/89/54/26/640895426.db2.gz VNFHBJXREURRME-IUCAKERBSA-N 0 0 249.332 0.467 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)C[C@H]2CO)o1 ZINC000675064054 640959252 /nfs/dbraw/zinc/95/92/52/640959252.db2.gz HOUSRWRIZXSNIB-YUMQZZPRSA-N 0 0 211.217 0.024 10 0 BCAERN C[C@H](O)C1CN(c2ccc(C=O)cn2)C1 ZINC000675064048 640959624 /nfs/dbraw/zinc/95/96/24/640959624.db2.gz HIEYUVBFLMKRFC-QMMMGPOBSA-N 0 0 206.245 0.711 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1cccnc1 ZINC000171174549 640961561 /nfs/dbraw/zinc/96/15/61/640961561.db2.gz XDGBSBUCVDQACQ-VHSXEESVSA-N 0 0 235.239 0.934 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCOC(C)C ZINC000171229232 640965224 /nfs/dbraw/zinc/96/52/24/640965224.db2.gz HUARQYOXMOERJZ-RKDXNWHRSA-N 0 0 230.260 0.764 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@@H]1CCCO1 ZINC000171229467 640965561 /nfs/dbraw/zinc/96/55/61/640965561.db2.gz OFPICTBZFDEGAQ-YIZRAAEISA-N 0 0 228.244 0.518 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@@H]1CCOC1 ZINC000171228947 640965665 /nfs/dbraw/zinc/96/56/65/640965665.db2.gz ZNRSSDFNABGTSQ-HLTSFMKQSA-N 0 0 228.244 0.375 10 0 BCAERN CCCCOCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171483451 640979442 /nfs/dbraw/zinc/97/94/42/640979442.db2.gz XVFMXFOXKYAKIE-SECBINFHSA-N 0 0 229.276 0.482 10 0 BCAERN COC[C@@H](C)C(=O)OCCc1cnccn1 ZINC000171489076 640980174 /nfs/dbraw/zinc/98/01/74/640980174.db2.gz JRGMTNQESUZDHP-SECBINFHSA-N 0 0 224.260 0.845 10 0 BCAERN O=C(OCc1ccoc1)[C@H]1CNC(=O)C1 ZINC000171485656 640980664 /nfs/dbraw/zinc/98/06/64/640980664.db2.gz BOTGOKOJOUEDPZ-MRVPVSSYSA-N 0 0 209.201 0.459 10 0 BCAERN CC(C)c1c(N)n(C)nc1CS(C)(=O)=O ZINC000229834577 640987254 /nfs/dbraw/zinc/98/72/54/640987254.db2.gz SPDPHYVLCXUSNQ-UHFFFAOYSA-N 0 0 231.321 0.670 10 0 BCAERN CCONC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000171580311 640992562 /nfs/dbraw/zinc/99/25/62/640992562.db2.gz YXXQHGZROKBJDN-VIFPVBQESA-N 0 0 229.280 0.248 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCCCC2)C[C@@H](CO)O1 ZINC000229952291 640997973 /nfs/dbraw/zinc/99/79/73/640997973.db2.gz NPNVKTCCHBCQNQ-MNOVXSKESA-N 0 0 242.319 0.674 10 0 BCAERN O=C(NCC1CC(O)C1)c1cnc(Cl)cn1 ZINC000230073755 641013457 /nfs/dbraw/zinc/01/34/57/641013457.db2.gz GJGNUAXAZJKTPP-UHFFFAOYSA-N 0 0 241.678 0.631 10 0 BCAERN C[C@H]1CN(c2cnc(CO)cn2)CCS1 ZINC000230083098 641017512 /nfs/dbraw/zinc/01/75/12/641017512.db2.gz FHEISGKGHMNVHQ-QMMMGPOBSA-N 0 0 225.317 0.911 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCCNC(=O)C1 ZINC000230170666 641032588 /nfs/dbraw/zinc/03/25/88/641032588.db2.gz XTHJQJOMISETMB-NXEZZACHSA-N 0 0 224.304 0.771 10 0 BCAERN CCOC(=O)[C@H](CCn1cccn1)NC ZINC000062535609 641057518 /nfs/dbraw/zinc/05/75/18/641057518.db2.gz AZGMHMODVXEGNB-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CN[C@@H](CCn1nc(C)cc1C)C(=O)OC ZINC000062535291 641057883 /nfs/dbraw/zinc/05/78/83/641057883.db2.gz IWJGDNYYHNISDO-JTQLQIEISA-N 0 0 225.292 0.651 10 0 BCAERN CCN[C@H](CCn1ccnc1C)C(=O)OC ZINC000062535039 641057927 /nfs/dbraw/zinc/05/79/27/641057927.db2.gz JYWWOVQEKSKOCX-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCCN[C@@H](CCn1cccn1)C(=O)OC ZINC000062535527 641057964 /nfs/dbraw/zinc/05/79/64/641057964.db2.gz ZWFXJEYOTMLIGY-JTQLQIEISA-N 0 0 225.292 0.814 10 0 BCAERN COC(=O)[C@@H](CCn1cccn1)NC(C)C ZINC000062535639 641058542 /nfs/dbraw/zinc/05/85/42/641058542.db2.gz QKXGTVMPVZEOPE-SNVBAGLBSA-N 0 0 225.292 0.813 10 0 BCAERN CCCCNC(=O)[C@@H]1COC(=O)N1C ZINC000062618030 641062789 /nfs/dbraw/zinc/06/27/89/641062789.db2.gz AWXBRVWHOQUGQN-ZETCQYMHSA-N 0 0 200.238 0.353 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)N1CCCCC1 ZINC000062618613 641065782 /nfs/dbraw/zinc/06/57/82/641065782.db2.gz VBFLGQKRIHDIGU-MRVPVSSYSA-N 0 0 212.249 0.450 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)N1CCCCC1 ZINC000062618610 641066145 /nfs/dbraw/zinc/06/61/45/641066145.db2.gz VBFLGQKRIHDIGU-QMMMGPOBSA-N 0 0 212.249 0.450 10 0 BCAERN CCN(CC)C(=O)[C@H]1COC(=O)N1C ZINC000062633933 641067550 /nfs/dbraw/zinc/06/75/50/641067550.db2.gz VNNQMZANPLKNEN-SSDOTTSWSA-N 0 0 200.238 0.305 10 0 BCAERN CNC(=O)c1ccc(NC2CC(OC)C2)nn1 ZINC000230593095 641068988 /nfs/dbraw/zinc/06/89/88/641068988.db2.gz JMYYFMVABAOJII-UHFFFAOYSA-N 0 0 236.275 0.426 10 0 BCAERN COC1CC(NC(=O)C(C)(C)OC)C1 ZINC000230629031 641073748 /nfs/dbraw/zinc/07/37/48/641073748.db2.gz XTPHVTRAPFIWQC-UHFFFAOYSA-N 0 0 201.266 0.705 10 0 BCAERN COC(=O)[C@H](NC1CC(OC)C1)C1CC1 ZINC000230696499 641084637 /nfs/dbraw/zinc/08/46/37/641084637.db2.gz MODOVRWWKCEAJB-UDNWOFFPSA-N 0 0 213.277 0.705 10 0 BCAERN CCC[C@](C)(O)CNC(=O)n1ccnc1 ZINC000230723640 641090424 /nfs/dbraw/zinc/09/04/24/641090424.db2.gz KRECDKJPYKIDRY-JTQLQIEISA-N 0 0 211.265 0.992 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1cn(C)nc1C ZINC000172765246 641110838 /nfs/dbraw/zinc/11/08/38/641110838.db2.gz ZUDHEGZXBBGSEB-HTQZYQBOSA-N 0 0 237.259 0.476 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1c(N)cnn1C ZINC000087872551 641111753 /nfs/dbraw/zinc/11/17/53/641111753.db2.gz KRFJVIQBOGCUPA-MRVPVSSYSA-N 0 0 238.291 0.253 10 0 BCAERN COC[C@@H](N)c1nc(-c2ccoc2)no1 ZINC000088001151 641146996 /nfs/dbraw/zinc/14/69/96/641146996.db2.gz OKQVRNQFRKJTQI-SSDOTTSWSA-N 0 0 209.205 0.976 10 0 BCAERN CCS(=O)(=O)CCN1[C@@H](C)COC[C@@H]1C ZINC000077370504 641147863 /nfs/dbraw/zinc/14/78/63/641147863.db2.gz VFRLKKXWGHLRRJ-UWVGGRQHSA-N 0 0 235.349 0.530 10 0 BCAERN CNS(=O)(=O)c1ccc(C(N)=O)c(Cl)c1 ZINC000231379612 641163674 /nfs/dbraw/zinc/16/36/74/641163674.db2.gz KNYOBUOTJZBOJE-UHFFFAOYSA-N 0 0 248.691 0.347 10 0 BCAERN COC[C@@H](N)c1nc(-c2cccnc2)no1 ZINC000088001067 641226639 /nfs/dbraw/zinc/22/66/39/641226639.db2.gz WSCWLLRUEPMCPK-MRVPVSSYSA-N 0 0 220.232 0.778 10 0 BCAERN CCn1cc(C(=O)NC[C@@H](O)C(C)(C)C)nn1 ZINC000934770972 641265107 /nfs/dbraw/zinc/26/51/07/641265107.db2.gz OHXKENNASWKBTK-SECBINFHSA-N 0 0 240.307 0.435 10 0 BCAERN CC(C)C1(O)CN(C(=O)[C@@H]2CC[C@@H](C)O2)C1 ZINC000088141940 641317773 /nfs/dbraw/zinc/31/77/73/641317773.db2.gz QCLSDMAXSZQXLU-ZJUUUORDSA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@@H]1C(=O)[O-] ZINC000039941181 641501948 /nfs/dbraw/zinc/50/19/48/641501948.db2.gz XEGBCPOWLQGVHZ-HTQZYQBOSA-N 0 0 244.291 0.798 10 0 BCAERN CCCNC(=O)CCCC(=O)O[C@@H](C)C(N)=O ZINC000155367651 641565425 /nfs/dbraw/zinc/56/54/25/641565425.db2.gz TZEWFVWDANUCNS-QMMMGPOBSA-N 0 0 244.291 0.100 10 0 BCAERN CCOC(=O)[C@@H](Cn1cncn1)NC(C)C ZINC000045435714 641612612 /nfs/dbraw/zinc/61/26/12/641612612.db2.gz HHHVIALUIYTOQW-SECBINFHSA-N 0 0 226.280 0.208 10 0 BCAERN COC(=O)[C@@H](Cn1cc(C)cn1)NC1CC1 ZINC000045436017 641613015 /nfs/dbraw/zinc/61/30/15/641613015.db2.gz RMMZTJSQCFLJGS-SNVBAGLBSA-N 0 0 223.276 0.485 10 0 BCAERN CN[C@](C)(CCCn1cncn1)C(=O)OC ZINC000045435462 641613139 /nfs/dbraw/zinc/61/31/39/641613139.db2.gz IWRNDHZFIDPMMJ-SNVBAGLBSA-N 0 0 226.280 0.209 10 0 BCAERN CCOC(=O)[C@](C)(CCn1cncn1)NC ZINC000045435879 641613381 /nfs/dbraw/zinc/61/33/81/641613381.db2.gz WJLHQONTIQOERW-JTQLQIEISA-N 0 0 226.280 0.209 10 0 BCAERN COC[C@H](C)C(=O)OC1CCOCC1 ZINC000158448138 641636123 /nfs/dbraw/zinc/63/61/23/641636123.db2.gz IOTHDGBRFOLZEE-QMMMGPOBSA-N 0 0 202.250 0.991 10 0 BCAERN Cc1c(CNc2nncn2C)cnn1C ZINC000158726573 641647450 /nfs/dbraw/zinc/64/74/50/641647450.db2.gz CHRVJPAUEDTYKW-UHFFFAOYSA-N 0 0 206.253 0.469 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@H]2CO)s1 ZINC000159156131 641668206 /nfs/dbraw/zinc/66/82/06/641668206.db2.gz WXSOBTMCZXCACZ-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN Cc1ccoc1C(=O)N1CCOC[C@H]1CO ZINC000159178364 641670519 /nfs/dbraw/zinc/67/05/19/641670519.db2.gz QXAGLDBXHKWSAH-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN CC[C@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159165528 641670638 /nfs/dbraw/zinc/67/06/38/641670638.db2.gz INQDQBMWBJXSQN-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ccsc1C(=O)N1CCOC[C@H]1CO ZINC000159174359 641670902 /nfs/dbraw/zinc/67/09/02/641670902.db2.gz ATOFJKSXDDFUTN-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN [NH3+][C@H](CCOCC(F)(F)F)C(=O)[O-] ZINC000049311208 641714188 /nfs/dbraw/zinc/71/41/88/641714188.db2.gz UXDYGIBAJYJFCB-SCSAIBSYSA-N 0 0 201.144 0.367 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)C[C@@H](C)OC ZINC000187646923 641720255 /nfs/dbraw/zinc/72/02/55/641720255.db2.gz FRKZUHJSOXTNEH-BXKDBHETSA-N 0 0 243.303 0.966 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@H]1COc2ccccc21 ZINC000188804178 641767344 /nfs/dbraw/zinc/76/73/44/641767344.db2.gz URURLWCMGIFFOC-VIFPVBQESA-N 0 0 244.254 0.977 10 0 BCAERN CN(CC1(CO)CC1)C(=O)N1CCOCC1 ZINC000188978530 641778594 /nfs/dbraw/zinc/77/85/94/641778594.db2.gz JOXNQFPBKVHNLM-UHFFFAOYSA-N 0 0 228.292 0.143 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)N1CCC2(CC1)OCCO2 ZINC000075980867 641783404 /nfs/dbraw/zinc/78/34/04/641783404.db2.gz AGLYKZBVVOYPRK-UWVGGRQHSA-N 0 0 240.303 0.943 10 0 BCAERN Cc1cccnc1COC(=O)[C@H]1CNC(=O)C1 ZINC000189181341 641792994 /nfs/dbraw/zinc/79/29/94/641792994.db2.gz RXDQIDQBLKCQRU-SECBINFHSA-N 0 0 234.255 0.569 10 0 BCAERN CCC[C@H](C(=O)[N-]OC[C@@H]1CCOC1)[NH+](C)C ZINC000189255907 641796870 /nfs/dbraw/zinc/79/68/70/641796870.db2.gz BYTWJPGUVTTYEV-GHMZBOCLSA-N 0 0 244.335 0.801 10 0 BCAERN CCC[C@@H](C(=O)[N-]OC[C@H]1CCOC1)[NH+](C)C ZINC000189255927 641797793 /nfs/dbraw/zinc/79/77/93/641797793.db2.gz BYTWJPGUVTTYEV-QWRGUYRKSA-N 0 0 244.335 0.801 10 0 BCAERN CN(C)C1(Cc2cc(C(C)(C)O)on2)COC1 ZINC000077353609 641849555 /nfs/dbraw/zinc/84/95/55/641849555.db2.gz OVUSCIFCPORHNW-UHFFFAOYSA-N 0 0 240.303 0.775 10 0 BCAERN CCOCCONC(=O)[C@@H]1CCCO[C@H]1C ZINC000190379505 641861523 /nfs/dbraw/zinc/86/15/23/641861523.db2.gz YXDQHKFOEKYGBX-VHSXEESVSA-N 0 0 231.292 0.886 10 0 BCAERN CC(=O)NC1CN(C(=O)CSC(C)(C)C)C1 ZINC000190490371 641867611 /nfs/dbraw/zinc/86/76/11/641867611.db2.gz LXORJGOSELCUKK-UHFFFAOYSA-N 0 0 244.360 0.865 10 0 BCAERN CO[C@H](C)CCOC(=O)[C@@H]1CNC(=O)C1 ZINC000174821154 641872616 /nfs/dbraw/zinc/87/26/16/641872616.db2.gz HGZLGQXRLLJKCX-SFYZADRCSA-N 0 0 215.249 0.091 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000190718822 641883248 /nfs/dbraw/zinc/88/32/48/641883248.db2.gz ZIJCVNZYRIWZCN-IWSPIJDZSA-N 0 0 230.260 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)C1CN(C(C)=O)C1 ZINC000190756063 641885737 /nfs/dbraw/zinc/88/57/37/641885737.db2.gz NNHIWWZMJHVCGK-QMMMGPOBSA-N 0 0 229.276 0.433 10 0 BCAERN C[C@H](OC(=O)[C@H]1CCCO[C@@H]1C)C(N)=O ZINC000192105234 641961465 /nfs/dbraw/zinc/96/14/65/641961465.db2.gz DSGTVSWKHFSEFC-CSMHCCOUSA-N 0 0 215.249 0.219 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CCCO[C@H]1C)C(N)=O ZINC000192105230 641961934 /nfs/dbraw/zinc/96/19/34/641961934.db2.gz DSGTVSWKHFSEFC-BIIVOSGPSA-N 0 0 215.249 0.219 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCC(C)(C)O)C(C)C ZINC000174845512 642073146 /nfs/dbraw/zinc/07/31/46/642073146.db2.gz JVBJWSURHFCUAQ-MRVPVSSYSA-N 0 0 246.307 0.254 10 0 BCAERN O=C(OCC[C@@H]1CCCO1)[C@@H]1CNC(=O)C1 ZINC000177922885 642328796 /nfs/dbraw/zinc/32/87/96/642328796.db2.gz NSZZEQLTPZSJNI-IUCAKERBSA-N 0 0 227.260 0.235 10 0 BCAERN CCc1ccc(Cn2cnc(N)n2)nc1 ZINC000379272724 642498096 /nfs/dbraw/zinc/49/80/96/642498096.db2.gz NBCBYBFQZAPXEO-UHFFFAOYSA-N 0 0 203.249 0.696 10 0 BCAERN CC[C@@H](C)CS(=O)(=O)c1c[nH]nc1N ZINC000233822451 642700205 /nfs/dbraw/zinc/70/02/05/642700205.db2.gz BSGABFMBXXJELP-ZCFIWIBFSA-N 0 0 217.294 0.812 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC(C)(O)C1 ZINC000233931637 642710010 /nfs/dbraw/zinc/71/00/10/642710010.db2.gz SFBPGGPNTSIOMR-IUCAKERBSA-N 0 0 213.277 0.395 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@@H](C)O ZINC000233928333 642710271 /nfs/dbraw/zinc/71/02/71/642710271.db2.gz CRSIQMRONHPPDT-UTLUCORTSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCOCC1 ZINC000233934591 642710364 /nfs/dbraw/zinc/71/03/64/642710364.db2.gz HYPXNKANAOITAA-UWVGGRQHSA-N 0 0 213.277 0.660 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC1(CO)CCC1 ZINC000233937566 642710436 /nfs/dbraw/zinc/71/04/36/642710436.db2.gz UCGZRJXEPWZBKK-UWVGGRQHSA-N 0 0 227.304 0.833 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(CC)CCO ZINC000233930045 642710820 /nfs/dbraw/zinc/71/08/20/642710820.db2.gz LAZMGXVJSFNWAH-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN Cc1cnccc1NS(=O)(=O)N(C)C ZINC000306438212 642742444 /nfs/dbraw/zinc/74/24/44/642742444.db2.gz LUYIPBXDBOOABA-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN O=C(NCCCCCCO)N1CCOCC1 ZINC000180948862 642829003 /nfs/dbraw/zinc/82/90/03/642829003.db2.gz AHVZJEXHGZHGQN-UHFFFAOYSA-N 0 0 230.308 0.581 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)OCCO2 ZINC000069273062 642844163 /nfs/dbraw/zinc/84/41/63/642844163.db2.gz AQEWMHVQDVFJLS-NXEZZACHSA-N 0 0 249.266 0.845 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NN=c1cccc[nH]1 ZINC000181230125 642852501 /nfs/dbraw/zinc/85/25/01/642852501.db2.gz UQBFIZRLDLERSN-HTQZYQBOSA-N 0 0 235.243 0.334 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccc(F)nc1 ZINC000070084106 642969590 /nfs/dbraw/zinc/96/95/90/642969590.db2.gz UHIPACRMBPEYTM-QMMMGPOBSA-N 0 0 237.234 0.229 10 0 BCAERN CCOC(=O)[C@@H](Cn1ncc(Cl)c1C)NC ZINC000070704396 643062682 /nfs/dbraw/zinc/06/26/82/643062682.db2.gz CDRRSSPETSOGQP-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN CO[C@H](C)C(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175281653 643088077 /nfs/dbraw/zinc/08/80/77/643088077.db2.gz NBAPKKJMEVLPEO-IWSPIJDZSA-N 0 0 202.250 0.990 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C[C@H]1CNC(=O)O1 ZINC000252700868 643093470 /nfs/dbraw/zinc/09/34/70/643093470.db2.gz BLLYDFWIFHUACK-BDAKNGLRSA-N 0 0 242.275 0.122 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@@H]1CCCOC1 ZINC000071023356 643095633 /nfs/dbraw/zinc/09/56/33/643095633.db2.gz JRPKYWFTKMCEES-SSDOTTSWSA-N 0 0 241.316 0.943 10 0 BCAERN C[C@H](OC(=O)Cc1ccn(C)n1)[C@@H]1CCOC1 ZINC000183319420 643102696 /nfs/dbraw/zinc/10/26/96/643102696.db2.gz ITTNJPBUPRFHHV-VHSXEESVSA-N 0 0 238.287 0.931 10 0 BCAERN C=COCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000183777407 643166612 /nfs/dbraw/zinc/16/66/12/643166612.db2.gz YTNTWMRDDCFHNR-HTQZYQBOSA-N 0 0 214.217 0.499 10 0 BCAERN C[C@H](CNC(=O)OCC1CC1)N1CCOCC1 ZINC000184372552 643207620 /nfs/dbraw/zinc/20/76/20/643207620.db2.gz RJKMNPFTTBOSJT-SNVBAGLBSA-N 0 0 242.319 0.843 10 0 BCAERN Cc1nsc(N(C)[C@@H](C)C(N)=O)n1 ZINC000306684610 643217388 /nfs/dbraw/zinc/21/73/88/643217388.db2.gz DEZVRTFKKABBSO-BYPYZUCNSA-N 0 0 200.267 0.157 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCO[C@@H](C)C2 ZINC000227514763 643226952 /nfs/dbraw/zinc/22/69/52/643226952.db2.gz GRDFFKJZHOINPR-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN CCOCCONC(=O)[C@@H](C)COC ZINC000184850481 643244588 /nfs/dbraw/zinc/24/45/88/643244588.db2.gz NWXMFVGKPXDXEX-QMMMGPOBSA-N 0 0 205.254 0.353 10 0 BCAERN CC[C@@](C)(O)CNC(=O)N1CCOCC1 ZINC000082367629 643304453 /nfs/dbraw/zinc/30/44/53/643304453.db2.gz SZGBSXUSSQQEGJ-SNVBAGLBSA-N 0 0 216.281 0.189 10 0 BCAERN COC[C@@H](C)C(=O)NCCC1(C)OCCO1 ZINC000185506556 643318542 /nfs/dbraw/zinc/31/85/42/643318542.db2.gz IPQHFNKJQVVSPT-SECBINFHSA-N 0 0 231.292 0.538 10 0 BCAERN [NH3+]C[C@@H]1CCN1c1nc[n-]c(=O)c1Cl ZINC000757151912 643341166 /nfs/dbraw/zinc/34/11/66/643341166.db2.gz XUFPPKUISOQCMS-YFKPBYRVSA-N 0 0 214.656 0.373 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCC1(C)OCCO1 ZINC000185607313 643343426 /nfs/dbraw/zinc/34/34/26/643343426.db2.gz LIMHICTVPBDEDH-BDAKNGLRSA-N 0 0 228.292 0.847 10 0 BCAERN Cc1cncc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757190529 643361262 /nfs/dbraw/zinc/36/12/62/643361262.db2.gz JLIAASLTNYYEHO-VHSXEESVSA-N 0 0 206.245 0.778 10 0 BCAERN OCC(CO)C1CCC2(CC1)OCCO2 ZINC000757190466 643361288 /nfs/dbraw/zinc/36/12/88/643361288.db2.gz BHTCWBDWHLLLKB-UHFFFAOYSA-N 0 0 216.277 0.521 10 0 BCAERN Cc1ncccc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757192697 643366465 /nfs/dbraw/zinc/36/64/65/643366465.db2.gz NKCZUNDNGQGVRX-VHSXEESVSA-N 0 0 206.245 0.778 10 0 BCAERN CC[NH2+][C@](C)(C[C@@H](C)n1cncn1)C(=O)[O-] ZINC000082800468 643383044 /nfs/dbraw/zinc/38/30/44/643383044.db2.gz VAEZXRQZHHFLER-PSASIEDQSA-N 0 0 226.280 0.682 10 0 BCAERN C[C@@H](O)CCNC(=O)c1ccc(F)c(N)c1 ZINC000082990868 643395214 /nfs/dbraw/zinc/39/52/14/643395214.db2.gz XAVUIILNOZZNJK-SSDOTTSWSA-N 0 0 226.251 0.909 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCc2ccnn2C)O1 ZINC000185896854 643410040 /nfs/dbraw/zinc/41/00/40/643410040.db2.gz RQSWPMLSWLLZKA-KOLCDFICSA-N 0 0 237.303 0.646 10 0 BCAERN C/C(=C/C(=O)N1CCOC[C@@H]1C(N)=O)C1CC1 ZINC000255083226 643416441 /nfs/dbraw/zinc/41/64/41/643416441.db2.gz QVVYEWOWCTWFFY-BJPMOSCESA-N 0 0 238.287 0.055 10 0 BCAERN C[NH2+][C@](Cn1cc(C)cn1)(C(=O)[O-])C1CC1 ZINC000068943199 643433711 /nfs/dbraw/zinc/43/37/11/643433711.db2.gz PWNXXZXSCWQQSH-NSHDSACASA-N 0 0 223.276 0.644 10 0 BCAERN CCC[C@H]([NH2+]C[C@H](O)COCC)C(=O)[O-] ZINC000068953296 643436210 /nfs/dbraw/zinc/43/62/10/643436210.db2.gz UKYSZALUEFCOBL-IUCAKERBSA-N 0 0 219.281 0.227 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCC(O)CC1 ZINC000234078764 643451317 /nfs/dbraw/zinc/45/13/17/643451317.db2.gz DOBZZYFFNIDUSR-WDEREUQCSA-N 0 0 227.304 0.785 10 0 BCAERN CCCc1nccn1C[C@H]([NH2+]CC)C(=O)[O-] ZINC000069964583 643451972 /nfs/dbraw/zinc/45/19/72/643451972.db2.gz XKZCKHMIEXKRDW-VIFPVBQESA-N 0 0 225.292 0.898 10 0 BCAERN COC(=O)[C@H](Cn1ccc(C)n1)NC(C)C ZINC000070686471 643466096 /nfs/dbraw/zinc/46/60/96/643466096.db2.gz VQEALMDRFDDKHD-JTQLQIEISA-N 0 0 225.292 0.731 10 0 BCAERN COC(=O)[C@](N)(Cn1nccc1C)C1CC1 ZINC000070686756 643465854 /nfs/dbraw/zinc/46/58/54/643465854.db2.gz ULTSONIEZILSLY-NSHDSACASA-N 0 0 223.276 0.472 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)C(=O)OC ZINC000234095287 643470126 /nfs/dbraw/zinc/47/01/26/643470126.db2.gz OEVTWBKNNLEOEU-XHNCKOQMSA-N 0 0 229.276 0.479 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(C)(C)O ZINC000234088018 643470272 /nfs/dbraw/zinc/47/02/72/643470272.db2.gz FIRVGTDMHFGHNM-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC1CC(O)C1 ZINC000234135576 643506882 /nfs/dbraw/zinc/50/68/82/643506882.db2.gz ZMCYBXJNRAJMHJ-JPPWEJMLSA-N 0 0 227.304 0.689 10 0 BCAERN CCc1c(N)[nH]nc1-c1cc[nH]c(=O)c1 ZINC000234138491 643519452 /nfs/dbraw/zinc/51/94/52/643519452.db2.gz RRWPMHLETPEGMI-UHFFFAOYSA-N 0 0 204.233 0.910 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000344931456 643552336 /nfs/dbraw/zinc/55/23/36/643552336.db2.gz KYKZKHUSPFBNFM-IUCAKERBSA-N 0 0 229.301 0.734 10 0 BCAERN Cc1cc(C)c(C(=O)N[C@@H](C)[C@@H](C)O)c(=O)[nH]1 ZINC000346365754 643556594 /nfs/dbraw/zinc/55/65/94/643556594.db2.gz DLYIJOLZCYTAAK-DTWKUNHWSA-N 0 0 238.287 0.903 10 0 BCAERN C[C@@H](NC(=O)c1ccc(=O)[nH]c1)[C@H](C)O ZINC000346410721 643559249 /nfs/dbraw/zinc/55/92/49/643559249.db2.gz MSGLQMQFNLYRNZ-RQJHMYQMSA-N 0 0 210.233 0.286 10 0 BCAERN CC(=O)c1cc(C(=O)N[C@@H](C)[C@H](C)O)n(C)c1 ZINC000346429325 643563539 /nfs/dbraw/zinc/56/35/39/643563539.db2.gz RURCHYSMOBEKRY-YUMQZZPRSA-N 0 0 238.287 0.727 10 0 BCAERN Cc1noc(C)c1C(=O)N[C@@H](C)[C@H](C)O ZINC000346446351 643568926 /nfs/dbraw/zinc/56/89/26/643568926.db2.gz CXACZACNZXETFS-FSPLSTOPSA-N 0 0 212.249 0.791 10 0 BCAERN Cc1cncc(C(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000346456551 643570460 /nfs/dbraw/zinc/57/04/60/643570460.db2.gz LQPMUDHUTJPCHK-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346528639 643574705 /nfs/dbraw/zinc/57/47/05/643574705.db2.gz UPDQTEHBLYBKSJ-XPUUQOCRSA-N 0 0 211.265 0.228 10 0 BCAERN COC(=O)c1nn([C@@H]2CCSC2)cc1N ZINC000405270649 643594292 /nfs/dbraw/zinc/59/42/92/643594292.db2.gz OJIVRFQCYLPMSP-ZCFIWIBFSA-N 0 0 227.289 0.930 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H]1CCCC[C@@H]1CN2 ZINC000236181147 643609970 /nfs/dbraw/zinc/60/99/70/643609970.db2.gz VYBRTJRMJSFYLI-RNFRBKRXSA-N 0 0 221.264 0.534 10 0 BCAERN C[C@@H]1C[C@H]1c1noc([C@@H]2COCCN2)n1 ZINC000083876575 643627419 /nfs/dbraw/zinc/62/74/19/643627419.db2.gz HOKLKINWELJXIN-PRJMDXOYSA-N 0 0 209.249 0.854 10 0 BCAERN CC[NH2+][C@]1(C(=O)[O-])CC[C@H](n2cncn2)C1 ZINC000086626835 643636772 /nfs/dbraw/zinc/63/67/72/643636772.db2.gz KEWGECZLYSHPAB-WCBMZHEXSA-N 0 0 224.264 0.436 10 0 BCAERN CCc1nc(CC)n(C[C@H]([NH2+]C)C(=O)[O-])n1 ZINC000084065983 643643052 /nfs/dbraw/zinc/64/30/52/643643052.db2.gz UZZUWTQAZKKBAM-ZETCQYMHSA-N 0 0 226.280 0.076 10 0 BCAERN Nc1cnc(Cl)nc1OCCCO ZINC000236364122 643653325 /nfs/dbraw/zinc/65/33/25/643653325.db2.gz PGOJIVPWNPEDCG-UHFFFAOYSA-N 0 0 203.629 0.473 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC[C@@H]1c1cncnc1 ZINC000074182544 643654082 /nfs/dbraw/zinc/65/40/82/643654082.db2.gz HRFILBOUBKFUPZ-BDAKNGLRSA-N 0 0 207.233 0.254 10 0 BCAERN Nc1nc2n(n1)[C@H](c1nccs1)CCN2 ZINC000236400252 643663850 /nfs/dbraw/zinc/66/38/50/643663850.db2.gz VCHPUVYNWRTULC-YFKPBYRVSA-N 0 0 222.277 0.722 10 0 BCAERN Nc1ccc([C@@H]2CCNc3nnnn32)cc1 ZINC000236394057 643663949 /nfs/dbraw/zinc/66/39/49/643663949.db2.gz VCEMXTHSKMJLLS-VIFPVBQESA-N 0 0 216.248 0.660 10 0 BCAERN Nc1cccc2c1C(=O)N(CCF)C2=O ZINC000087775414 643674851 /nfs/dbraw/zinc/67/48/51/643674851.db2.gz LVPWGUXMWAMHHZ-UHFFFAOYSA-N 0 0 208.192 0.834 10 0 BCAERN COC(CN1CCn2ccnc2C1)OC ZINC000085351508 643747649 /nfs/dbraw/zinc/74/76/49/643747649.db2.gz CCYUYBSJJKDCDR-UHFFFAOYSA-N 0 0 211.265 0.318 10 0 BCAERN CCCc1c(N)n(C)nc1CS(C)(=O)=O ZINC000086314605 643985656 /nfs/dbraw/zinc/98/56/56/643985656.db2.gz WETRRACRCFUKFS-UHFFFAOYSA-N 0 0 231.321 0.499 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H]1CCn1cccn1 ZINC000086547937 644148309 /nfs/dbraw/zinc/14/83/09/644148309.db2.gz XDULUBSWMIFHNR-GXSJLCMTSA-N 0 0 223.276 0.855 10 0 BCAERN CC(C)(C)c1nnc(CSC[C@H](O)CO)o1 ZINC000086660494 644161151 /nfs/dbraw/zinc/16/11/51/644161151.db2.gz SYJBRGCMJOIUSH-SSDOTTSWSA-N 0 0 246.332 0.954 10 0 BCAERN CCCCOC(=O)CN1CCO[C@H](CO)C1 ZINC000086841560 644186458 /nfs/dbraw/zinc/18/64/58/644186458.db2.gz VSHSFXQVSJAQDD-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN CCONC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000192970343 644201792 /nfs/dbraw/zinc/20/17/92/644201792.db2.gz HABAHFANIVMUQO-HTQZYQBOSA-N 0 0 202.254 0.805 10 0 BCAERN O=C(OCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000194761995 644345321 /nfs/dbraw/zinc/34/53/21/644345321.db2.gz RWBLMHVGKBTLTL-JTQLQIEISA-N 0 0 219.240 0.866 10 0 BCAERN OC[C@H](O)CSC[C@H](O)c1ccccc1 ZINC000082431691 644377879 /nfs/dbraw/zinc/37/78/79/644377879.db2.gz BKVNNXARBGNMAO-QWRGUYRKSA-N 0 0 228.313 0.806 10 0 BCAERN CO[C@H](C)CC(=O)NC[C@@H](C)N1CCOCC1 ZINC000195434121 644388111 /nfs/dbraw/zinc/38/81/11/644388111.db2.gz VYWSCILBZTWXMF-GHMZBOCLSA-N 0 0 244.335 0.248 10 0 BCAERN NC(=O)c1ccn(-c2cccc(C=O)c2)n1 ZINC000082878091 644395098 /nfs/dbraw/zinc/39/50/98/644395098.db2.gz GUBYTBKRIMEWTG-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN CC[C@H](C)S(=O)(=O)c1c[nH]nc1N ZINC000087196682 644483698 /nfs/dbraw/zinc/48/36/98/644483698.db2.gz UWFZWFKKROURKK-YFKPBYRVSA-N 0 0 203.267 0.564 10 0 BCAERN COC(=O)[C@@H]1CCCN([C@H]2CCOC2=O)C1 ZINC000245400422 644524902 /nfs/dbraw/zinc/52/49/02/644524902.db2.gz CAKZISYAAWUXHB-BDAKNGLRSA-N 0 0 227.260 0.187 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089394302 644548963 /nfs/dbraw/zinc/54/89/63/644548963.db2.gz GWLFTQYDCPXIDS-KXUCPTDWSA-N 0 0 242.319 0.731 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@]1(C)CCCO1 ZINC000246587618 644597121 /nfs/dbraw/zinc/59/71/21/644597121.db2.gz PHEBGRZTOTUROC-PTRXPTGYSA-N 0 0 242.271 0.908 10 0 BCAERN COC[C@H](C)OC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000247107567 644622821 /nfs/dbraw/zinc/62/28/21/644622821.db2.gz XPVDXUWPKDJTKW-XLPZGREQSA-N 0 0 216.233 0.374 10 0 BCAERN COC[C@H](OC(=O)[C@@H]1C[C@H]1C1CC1)C(=O)OC ZINC000248425422 644680408 /nfs/dbraw/zinc/68/04/08/644680408.db2.gz KTYWTTXZYUMSLZ-AEJSXWLSSA-N 0 0 242.271 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000248914626 644703033 /nfs/dbraw/zinc/70/30/33/644703033.db2.gz ZIJCVNZYRIWZCN-YIZRAAEISA-N 0 0 230.260 0.764 10 0 BCAERN COC[C@H](C)COC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000249041059 644709235 /nfs/dbraw/zinc/70/92/35/644709235.db2.gz VANSGJNCMVZLCG-YIZRAAEISA-N 0 0 230.260 0.621 10 0 BCAERN COCCCC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094818921 644731229 /nfs/dbraw/zinc/73/12/29/644731229.db2.gz ZJLBMWNCZVTDQI-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)N2CCCC2)C[C@H]1C ZINC000094997077 644737493 /nfs/dbraw/zinc/73/74/93/644737493.db2.gz OLEGZODTXJXKAV-ZJUUUORDSA-N 0 0 240.303 0.943 10 0 BCAERN C[C@@H](CCO)NC(=O)N1CCCCC1 ZINC000096811887 644840502 /nfs/dbraw/zinc/84/05/02/644840502.db2.gz ZKZZLOARXBEIJQ-VIFPVBQESA-N 0 0 200.282 0.953 10 0 BCAERN [NH3+]CCc1ncc(Br)c(=O)[n-]1 ZINC000757120839 644864015 /nfs/dbraw/zinc/86/40/15/644864015.db2.gz BYWPDIBGGXPDCN-UHFFFAOYSA-N 0 0 218.054 0.446 10 0 BCAERN COC(=O)C1(NCCn2ccnc2)CCC1 ZINC000097109607 644871802 /nfs/dbraw/zinc/87/18/02/644871802.db2.gz RKGBKMYVHGQRLC-UHFFFAOYSA-N 0 0 223.276 0.568 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)CC(=O)OC ZINC000304425527 644904958 /nfs/dbraw/zinc/90/49/58/644904958.db2.gz KILYOINAGAORJT-GUBZILKMSA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H](O)CCNc1nc(N)nc(C2CC2)n1 ZINC000304517147 644911805 /nfs/dbraw/zinc/91/18/05/644911805.db2.gz RTDQFDNTOMAZQC-ZCFIWIBFSA-N 0 0 223.280 0.514 10 0 BCAERN CN1C[C@@H](CNC(=O)Nc2ncccn2)CC1=O ZINC000828084358 645912987 /nfs/dbraw/zinc/91/29/87/645912987.db2.gz YQNBTGJUPLFKCB-MRVPVSSYSA-N 0 0 249.274 0.076 10 0 BCAERN CCOCCONC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000187318710 646294400 /nfs/dbraw/zinc/29/44/00/646294400.db2.gz CRMDESPHFLHURI-VHSXEESVSA-N 0 0 246.307 0.821 10 0 BCAERN COC(=O)c1ccc(N[C@H](C)[C@H](C)O)nn1 ZINC000309645453 711659584 /nfs/dbraw/zinc/65/95/84/711659584.db2.gz MBYJSZYWPHDFIX-RQJHMYQMSA-N 0 0 225.248 0.444 10 0 BCAERN O[C@H]1CC[N@H+](CC2(O)CCC2)C[C@H]1F ZINC000725617308 711667116 /nfs/dbraw/zinc/66/71/16/711667116.db2.gz NTIUODCMDHPXOJ-BDAKNGLRSA-N 0 0 203.257 0.306 10 0 BCAERN C[C@H](C(=O)N(C)C)N1CC(=O)CC[C@@H]1C ZINC000725649895 711668476 /nfs/dbraw/zinc/66/84/76/711668476.db2.gz DUTZTODLHADLRO-DTWKUNHWSA-N 0 0 212.293 0.517 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@H](O)C(F)(F)F ZINC000725682452 711674259 /nfs/dbraw/zinc/67/42/59/711674259.db2.gz WZMRQXOJFLIHJI-XPUUQOCRSA-N 0 0 225.210 0.963 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1Cc1cnsn1 ZINC000307179515 711773690 /nfs/dbraw/zinc/77/36/90/711773690.db2.gz KMGQTFHUHMGCAR-IONNQARKSA-N 0 0 213.306 0.883 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1ncc(C=O)cn1 ZINC000705526356 711906011 /nfs/dbraw/zinc/90/60/11/711906011.db2.gz HCYONRDXMZHREE-PSASIEDQSA-N 0 0 221.260 0.639 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C(F)(F)C(F)F ZINC000706689712 711921626 /nfs/dbraw/zinc/92/16/26/711921626.db2.gz ZPVAUNUIPDIUPM-UHNVWZDZSA-N 0 0 245.172 0.153 10 0 BCAERN Cc1nc(C(=O)N[C@@H]2CCC[C@H](O)C2)no1 ZINC000700625092 712002320 /nfs/dbraw/zinc/00/23/20/712002320.db2.gz RCIAYMGLKFRYQM-SFYZADRCSA-N 0 0 225.248 0.411 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCOC[C@@H]1CCO ZINC000702214046 712042614 /nfs/dbraw/zinc/04/26/14/712042614.db2.gz ZJSBRTPNPQECCG-VWYCJHECSA-N 0 0 243.303 0.021 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2)C1 ZINC000707784565 712178709 /nfs/dbraw/zinc/17/87/09/712178709.db2.gz HUYVXQGSGLCAMD-ZJUUUORDSA-N 0 0 238.287 0.093 10 0 BCAERN CSC1CC(Nc2ccc(C(N)=O)nn2)C1 ZINC000708243279 712183921 /nfs/dbraw/zinc/18/39/21/712183921.db2.gz LLNIWHFUAXCUDS-UHFFFAOYSA-N 0 0 238.316 0.881 10 0 BCAERN Cc1nonc1CN1C[C@@H](C)[C@H](CO)C1 ZINC000708622128 712195689 /nfs/dbraw/zinc/19/56/89/712195689.db2.gz DIXUHYYDSAHHMQ-APPZFPTMSA-N 0 0 211.265 0.438 10 0 BCAERN Cc1ccc(O)cc1C(=O)N(C)[C@H](C)C(N)=O ZINC000711053957 712277281 /nfs/dbraw/zinc/27/72/81/712277281.db2.gz WTPSBOXGBAEGQF-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)Cc1cccc(O)c1 ZINC000711054103 712277387 /nfs/dbraw/zinc/27/73/87/712277387.db2.gz YQSVGOVZBSFOBP-MRVPVSSYSA-N 0 0 236.271 0.267 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)N1CCCCCC1 ZINC000711096090 712280097 /nfs/dbraw/zinc/28/00/97/712280097.db2.gz YITROWSDZHNQHF-SECBINFHSA-N 0 0 227.308 0.788 10 0 BCAERN OC[C@H](O)CSCO[C@H]1CCCOC1 ZINC000379571419 712388253 /nfs/dbraw/zinc/38/82/53/712388253.db2.gz HJBBRCRAVSTLGT-IUCAKERBSA-N 0 0 222.306 0.226 10 0 BCAERN OC[C@H]1CN(C[C@@H]2CCC3(CCC3)O2)CCO1 ZINC000712497406 712430994 /nfs/dbraw/zinc/43/09/94/712430994.db2.gz PDEBOEXYVJYYQG-NWDGAFQWSA-N 0 0 241.331 0.781 10 0 BCAERN CCC[C@@H]([NH2+][C@@H](C)C(=O)NC1CC1)C(=O)[O-] ZINC000036840045 712499513 /nfs/dbraw/zinc/49/95/13/712499513.db2.gz KJTFSHGUYUQTTL-IONNQARKSA-N 0 0 228.292 0.496 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N[C@@H](C)C(C)C)C(=O)[O-] ZINC000036840098 712500076 /nfs/dbraw/zinc/50/00/76/712500076.db2.gz UPNBUIADJSOVGL-UWVGGRQHSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NC1CC1)C(=O)[O-] ZINC000036839087 712500114 /nfs/dbraw/zinc/50/01/14/712500114.db2.gz FTMTWZDHTLKSRK-QMMMGPOBSA-N 0 0 214.265 0.108 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)COC2CC2)C[C@H]1C ZINC000716918383 712582301 /nfs/dbraw/zinc/58/23/01/712582301.db2.gz NRKYNOVKMXTCQK-SCZZXKLOSA-N 0 0 241.287 0.433 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000717218318 712640066 /nfs/dbraw/zinc/64/00/66/712640066.db2.gz FGVAOYZLKMARSW-SOYHJAILSA-N 0 0 222.288 0.283 10 0 BCAERN C[C@H]1[C@H](O)CCCN1S(=O)(=O)C1CCC1 ZINC000717742904 712668618 /nfs/dbraw/zinc/66/86/18/712668618.db2.gz AOJQPIJYUVIBLR-WCBMZHEXSA-N 0 0 233.333 0.714 10 0 BCAERN O=C(C1CCC=CCC1)N1CCOC[C@@H]1CO ZINC000718058910 712740113 /nfs/dbraw/zinc/74/01/13/712740113.db2.gz QXQPKYOBZJCGNJ-LBPRGKRZSA-N 0 0 239.315 0.953 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC(=O)N[C@H]2C)C1 ZINC000718475144 712761758 /nfs/dbraw/zinc/76/17/58/712761758.db2.gz BIDZUZNSWDXEPE-XKNYDFJKSA-N 0 0 240.303 0.195 10 0 BCAERN Cc1coc(C(=O)N2CCO[C@@H](CO)C2)c1 ZINC000718524571 712770284 /nfs/dbraw/zinc/77/02/84/712770284.db2.gz GBNQPGOBXJOODY-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN C[C@@H]1CN(C(=O)c2cnc(N)s2)C[C@@H](C)O1 ZINC000720181519 712828670 /nfs/dbraw/zinc/82/86/70/712828670.db2.gz DWTLUZHLSALFOF-RNFRBKRXSA-N 0 0 241.316 0.975 10 0 BCAERN Cc1conc1CN[C@H]1CCC(=O)N[C@H]1C ZINC000720345138 712832141 /nfs/dbraw/zinc/83/21/41/712832141.db2.gz NKTYIYKVZFVYCN-IUCAKERBSA-N 0 0 223.276 0.740 10 0 BCAERN CCOC(=O)/C=C/CN[C@@H](C)c1cn(C)nn1 ZINC000720567556 712852134 /nfs/dbraw/zinc/85/21/34/712852134.db2.gz ATNZFILLUCURMY-CYNONHLPSA-N 0 0 238.291 0.585 10 0 BCAERN c1ccc2[nH]c(N[C@H]3CNOC3)nc2c1 ZINC000722502095 710713386 /nfs/dbraw/zinc/71/33/86/710713386.db2.gz VOUXIXDKBDQOHK-ZETCQYMHSA-N 0 0 204.233 0.878 10 0 BCAERN CCCOc1nccnc1N[C@H]1CNOC1 ZINC000722503257 710714247 /nfs/dbraw/zinc/71/42/47/710714247.db2.gz SVOKVGAXBIRDSB-QMMMGPOBSA-N 0 0 224.264 0.581 10 0 BCAERN COC(OC)C(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000724475133 710741504 /nfs/dbraw/zinc/74/15/04/710741504.db2.gz SXBYFZUHOMHORW-ILWJIGKKSA-N 0 0 245.319 0.925 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1cc(N)n(C)n1 ZINC000725163605 710755707 /nfs/dbraw/zinc/75/57/07/710755707.db2.gz RTJDPZZSWMHAKP-MRVPVSSYSA-N 0 0 238.291 0.253 10 0 BCAERN CC(C)c1nnc(CN[C@@H]2CCNC2=O)s1 ZINC000381036263 710599202 /nfs/dbraw/zinc/59/92/02/710599202.db2.gz CTAAPTUYDFDEKH-SSDOTTSWSA-N 0 0 240.332 0.640 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)CC(=O)OC ZINC000234117158 711483781 /nfs/dbraw/zinc/48/37/81/711483781.db2.gz LYMBLUINELJOFV-RKDXNWHRSA-N 0 0 229.276 0.433 10 0 BCAERN C[C@@H](NS(=O)(=O)Cc1ccccc1)[C@H](C)O ZINC000344892008 711486377 /nfs/dbraw/zinc/48/63/77/711486377.db2.gz UWKIDHACXFNISG-ZJUUUORDSA-N 0 0 243.328 0.875 10 0 BCAERN O=C(NC1CC(CO)C1)c1cccn2nccc12 ZINC000723590556 711521675 /nfs/dbraw/zinc/52/16/75/711521675.db2.gz FEFSBQINUGFMSL-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN CC[C@H](NC(=O)CSC(C)(C)C)C(N)=O ZINC000723903920 711544922 /nfs/dbraw/zinc/54/49/22/711544922.db2.gz RAQNWUHIKXTBMT-ZETCQYMHSA-N 0 0 232.349 0.898 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H]1C[C@@H]2COC[C@H]2O1)C(=O)[O-] ZINC000724563010 711592258 /nfs/dbraw/zinc/59/22/58/711592258.db2.gz NKMLHKSISNPHRO-VPOLOUISSA-N 0 0 243.303 0.633 10 0 BCAERN C[C@H](NC(=O)[C@H]1NCCO[C@@H]1C)c1cccnc1 ZINC000262223360 711603596 /nfs/dbraw/zinc/60/35/96/711603596.db2.gz JPTRTIJQPRIVKD-UMNHJUIQSA-N 0 0 249.314 0.636 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)n(C)n2)C[C@H](C)O1 ZINC000725162529 711658547 /nfs/dbraw/zinc/65/85/47/711658547.db2.gz HWVUOZZJBWODEJ-YUMQZZPRSA-N 0 0 238.291 0.252 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@H](O)C(F)(F)F ZINC000725682448 711674127 /nfs/dbraw/zinc/67/41/27/711674127.db2.gz WZMRQXOJFLIHJI-SVRRBLITSA-N 0 0 225.210 0.963 10 0 BCAERN O=C([C@@H]1Cc2ccccc21)N1CCOC[C@H]1CO ZINC000168511280 711684550 /nfs/dbraw/zinc/68/45/50/711684550.db2.gz XCYRRLGBPWOKDN-DGCLKSJQSA-N 0 0 247.294 0.546 10 0 BCAERN C[C@@H](NC(=O)N1CCCO1)[C@H]1CCCO1 ZINC000332752053 711712236 /nfs/dbraw/zinc/71/22/36/711712236.db2.gz ALPAJNUIRWTUOC-RKDXNWHRSA-N 0 0 214.265 0.901 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)N2CCOCC2)C1 ZINC000334687436 711718599 /nfs/dbraw/zinc/71/85/99/711718599.db2.gz BXAXHOCXMHUGQS-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN CCC[C@@H]([NH2+][C@H](C)C(=O)NC1CC1)C(=O)[O-] ZINC000036840047 711726501 /nfs/dbraw/zinc/72/65/01/711726501.db2.gz KJTFSHGUYUQTTL-VXNVDRBHSA-N 0 0 228.292 0.496 10 0 BCAERN FC(F)(F)c1ccc(N[C@H]2CNOC2)nn1 ZINC000722486543 711759266 /nfs/dbraw/zinc/75/92/66/711759266.db2.gz OHQICBFLNOJRTF-YFKPBYRVSA-N 0 0 234.181 0.811 10 0 BCAERN CCCOc1ccnc(N[C@@H]2CNOC2)n1 ZINC000722486763 711759340 /nfs/dbraw/zinc/75/93/40/711759340.db2.gz LEPUNWASIZCFKG-MRVPVSSYSA-N 0 0 224.264 0.581 10 0 BCAERN CC(C)c1nsc(N[C@@H]2CNOC2)n1 ZINC000722490631 711759759 /nfs/dbraw/zinc/75/97/59/711759759.db2.gz RGVLMENVONEWIY-ZCFIWIBFSA-N 0 0 214.294 0.977 10 0 BCAERN C[C@@H]1OCC[C@]1(O)CNC(=O)N1CCCCC1 ZINC000227984974 711833288 /nfs/dbraw/zinc/83/32/88/711833288.db2.gz XSIPPZLZFOYEMO-JQWIXIFHSA-N 0 0 242.319 0.722 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC(C)(C)C#N ZINC000180172124 711887236 /nfs/dbraw/zinc/88/72/36/711887236.db2.gz MNMXBOWZBWVSNL-SFYZADRCSA-N 0 0 225.244 0.888 10 0 BCAERN CCN(CC(=O)OC)Cc1nc(C)cc(=O)[nH]1 ZINC000700502079 711995307 /nfs/dbraw/zinc/99/53/07/711995307.db2.gz FSSSHFLAYISUIG-UHFFFAOYSA-N 0 0 239.275 0.486 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CCC(=O)[C@H](C)C2)n1 ZINC000700500833 711995522 /nfs/dbraw/zinc/99/55/22/711995522.db2.gz RNKNSKJBKDJBLR-MRVPVSSYSA-N 0 0 235.287 0.902 10 0 BCAERN C[C@@H](O)CN(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547874 711997351 /nfs/dbraw/zinc/99/73/51/711997351.db2.gz AFTCJKXEMPDRAC-MFKMUULPSA-N 0 0 249.310 0.967 10 0 BCAERN O=C([C@H](O)c1ccccc1)N1CC[C@H](CCO)C1 ZINC000700577588 711997896 /nfs/dbraw/zinc/99/78/96/711997896.db2.gz UGYBKWZWFWRTAV-DGCLKSJQSA-N 0 0 249.310 0.951 10 0 BCAERN C[C@H](CO)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700697562 712003904 /nfs/dbraw/zinc/00/39/04/712003904.db2.gz FHPKBQNLEKNVEI-BXKDBHETSA-N 0 0 235.283 0.625 10 0 BCAERN Cc1ncc(CN2CCOC[C@H]2CO)o1 ZINC000700837394 712007149 /nfs/dbraw/zinc/00/71/49/712007149.db2.gz ANPFAQGWSGDFGM-SECBINFHSA-N 0 0 212.249 0.176 10 0 BCAERN Cc1ncc(CN2CCOC[C@@H]2CO)o1 ZINC000700837395 712007296 /nfs/dbraw/zinc/00/72/96/712007296.db2.gz ANPFAQGWSGDFGM-VIFPVBQESA-N 0 0 212.249 0.176 10 0 BCAERN CN(C)C(=O)OCCNC(=O)n1ccnc1 ZINC000701748671 712028749 /nfs/dbraw/zinc/02/87/49/712028749.db2.gz LLCRXHVYLGMABJ-UHFFFAOYSA-N 0 0 226.236 0.139 10 0 BCAERN CO[C@@](C)(CO)CNC(=O)N1CCCCC1 ZINC000702490312 712053031 /nfs/dbraw/zinc/05/30/31/712053031.db2.gz ARWDTMJEZYAHBU-LLVKDONJSA-N 0 0 230.308 0.579 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CC=CCN1 ZINC000705205484 712123971 /nfs/dbraw/zinc/12/39/71/712123971.db2.gz SDWBAQFCXVNAHZ-VHSXEESVSA-N 0 0 210.277 0.705 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1(C(F)F)CC1 ZINC000705186373 712125690 /nfs/dbraw/zinc/12/56/90/712125690.db2.gz XQVOKGVBGNGWKQ-RXMQYKEDSA-N 0 0 218.203 0.036 10 0 BCAERN Cn1c(Cl)ncc1C(=O)N1CC=CCN1 ZINC000705193784 712125970 /nfs/dbraw/zinc/12/59/70/712125970.db2.gz KXYJDHVBJRRQCW-UHFFFAOYSA-N 0 0 226.667 0.590 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1C[C@H](CO)[C@H](CO)C1 ZINC000705341057 712129432 /nfs/dbraw/zinc/12/94/32/712129432.db2.gz LLFHQFOFLCZYCF-WYUUTHIRSA-N 0 0 241.331 0.482 10 0 BCAERN Cn1nc(CN2C[C@H](O)C[C@@H]2CO)cc1Cl ZINC000706181888 712142238 /nfs/dbraw/zinc/14/22/38/712142238.db2.gz AVDODFKESBEYQM-RKDXNWHRSA-N 0 0 245.710 0.001 10 0 BCAERN O=C(/C=C\c1ccco1)N[C@@H]1CCOC[C@@H]1O ZINC000706719076 712152464 /nfs/dbraw/zinc/15/24/64/712152464.db2.gz YJGJXULMKOUWDE-CJOPTALJSA-N 0 0 237.255 0.559 10 0 BCAERN O=C(/C=C/c1ccccc1)N[C@@H]1CCOC[C@@H]1O ZINC000706688456 712152485 /nfs/dbraw/zinc/15/24/85/712152485.db2.gz BSLCOXHTZCJUHB-VWWYUBIBSA-N 0 0 247.294 0.966 10 0 BCAERN CC(C)(C)SCC(=O)N[C@H]1CCOC[C@H]1O ZINC000706689218 712152588 /nfs/dbraw/zinc/15/25/88/712152588.db2.gz MKWVWSWGWWTBAH-DTWKUNHWSA-N 0 0 247.360 0.784 10 0 BCAERN Cc1nc(N[C@@H]2CCOC[C@@H]2O)cc(=O)[nH]1 ZINC000706687687 712152782 /nfs/dbraw/zinc/15/27/82/712152782.db2.gz DEUUWXHGVMCVCP-SFYZADRCSA-N 0 0 225.248 0.052 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N[C@H]1CCOC[C@H]1O ZINC000706743533 712153979 /nfs/dbraw/zinc/15/39/79/712153979.db2.gz HKHGTQUMBKIDSV-GARJFASQSA-N 0 0 243.303 0.212 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000706744225 712154130 /nfs/dbraw/zinc/15/41/30/712154130.db2.gz HMMULGABIUKGLB-RKDXNWHRSA-N 0 0 241.316 0.891 10 0 BCAERN CCC(F)(F)C(=O)N[C@H]1CCOC[C@H]1O ZINC000706792877 712156008 /nfs/dbraw/zinc/15/60/08/712156008.db2.gz XKQJSPLFLWZSJC-NKWVEPMBSA-N 0 0 223.219 0.298 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1cc(F)ncn1 ZINC000707068406 712164814 /nfs/dbraw/zinc/16/48/14/712164814.db2.gz WSNMRBPSBYYYJP-RQJHMYQMSA-N 0 0 213.212 0.177 10 0 BCAERN C[C@@H]1CC(=O)NCCN1C(=O)N1CCCCC1 ZINC000707347462 712168421 /nfs/dbraw/zinc/16/84/21/712168421.db2.gz RKLOWHMMHHEPOG-SNVBAGLBSA-N 0 0 239.319 0.803 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)N[C@H]2CCOC2)C1 ZINC000707882260 712172727 /nfs/dbraw/zinc/17/27/27/712172727.db2.gz TZIWUYBFWSHTLF-QWRGUYRKSA-N 0 0 240.303 0.786 10 0 BCAERN CC[N@H+](C[C@@H](O)COC(C)C)[C@H](C)C(=O)[O-] ZINC000707911039 712172949 /nfs/dbraw/zinc/17/29/49/712172949.db2.gz BSBMIQOICRKLOQ-NXEZZACHSA-N 0 0 233.308 0.567 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](CC)[C@@H](C)C(=O)[O-] ZINC000707924652 712173215 /nfs/dbraw/zinc/17/32/15/712173215.db2.gz GPPZBULJVOMERK-QWRGUYRKSA-N 0 0 247.335 0.959 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2c[nH]cn2)C1 ZINC000707730991 712177147 /nfs/dbraw/zinc/17/71/47/712177147.db2.gz GRUGXYWHVYRPSD-SECBINFHSA-N 0 0 221.260 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2ccncn2)C1 ZINC000707782505 712178510 /nfs/dbraw/zinc/17/85/10/712178510.db2.gz CEKXMUWIQGKHOV-SNVBAGLBSA-N 0 0 233.271 0.918 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707809113 712179366 /nfs/dbraw/zinc/17/93/66/712179366.db2.gz WYRUOAINZHKEMZ-ZJUUUORDSA-N 0 0 213.277 0.849 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cn(C)cn2)C1 ZINC000707832396 712179659 /nfs/dbraw/zinc/17/96/59/712179659.db2.gz GGVOAXFMEARCTG-SNVBAGLBSA-N 0 0 235.287 0.861 10 0 BCAERN CC(C)=CC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000707833674 712179696 /nfs/dbraw/zinc/17/96/96/712179696.db2.gz YTMHEKAGVIXQPX-NSHDSACASA-N 0 0 226.320 0.742 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)[nH]c1=O ZINC000708357603 712190727 /nfs/dbraw/zinc/19/07/27/712190727.db2.gz UCEAZBUMAIPNLP-HTQZYQBOSA-N 0 0 239.275 0.159 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cnn(C)c1N ZINC000708407958 712192891 /nfs/dbraw/zinc/19/28/91/712192891.db2.gz KYBYOGIDWMEBPV-YUMQZZPRSA-N 0 0 238.291 0.252 10 0 BCAERN Cc1nocc1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708632679 712195661 /nfs/dbraw/zinc/19/56/61/712195661.db2.gz VRQPOXVJSPGCNX-APPZFPTMSA-N 0 0 224.260 0.683 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000708684238 712196878 /nfs/dbraw/zinc/19/68/78/712196878.db2.gz AWOPRAQYOZJQDB-ZDCRXTMVSA-N 0 0 243.303 0.020 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccn(C)n2)C[C@H]1CO ZINC000708708820 712197768 /nfs/dbraw/zinc/19/77/68/712197768.db2.gz JUTGFAJRSCDMHQ-BDAKNGLRSA-N 0 0 223.276 0.121 10 0 BCAERN C[C@@H]1CN(c2ncc(C=O)cn2)C[C@H]1CO ZINC000709137810 712210175 /nfs/dbraw/zinc/21/01/75/712210175.db2.gz SXYHVKKRRRYCRQ-SCZZXKLOSA-N 0 0 221.260 0.354 10 0 BCAERN C[C@@H]1CN(C(=O)c2ncccc2N)C[C@H]1CO ZINC000709431756 712221866 /nfs/dbraw/zinc/22/18/66/712221866.db2.gz MWIBAHPZMRHTMV-BDAKNGLRSA-N 0 0 235.287 0.364 10 0 BCAERN C[N@@H+]1CC[C@@H]1CNC(=O)c1ccc(F)cc1N ZINC000710312407 712251588 /nfs/dbraw/zinc/25/15/88/712251588.db2.gz RFIHJXLABUHUOT-SECBINFHSA-N 0 0 237.278 0.842 10 0 BCAERN CC[C@@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000710635296 712264038 /nfs/dbraw/zinc/26/40/38/712264038.db2.gz GGOPXTLKZSWEFB-GFCCVEGCSA-N 0 0 242.319 0.676 10 0 BCAERN CCCC[C@@H](C(=O)OC)N(C)[C@H](C)C(N)=O ZINC000711063122 712277416 /nfs/dbraw/zinc/27/74/16/712277416.db2.gz LBZUJMWSOABPMM-BDAKNGLRSA-N 0 0 230.308 0.524 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccs1 ZINC000711086843 712279544 /nfs/dbraw/zinc/27/95/44/712279544.db2.gz HMSZTABWPHDXLC-ZCFIWIBFSA-N 0 0 212.274 0.694 10 0 BCAERN C[C@H](C(N)=O)N(C)c1cncc(Cl)n1 ZINC000711157710 712286973 /nfs/dbraw/zinc/28/69/73/712286973.db2.gz MRMGWNMBECFPHR-RXMQYKEDSA-N 0 0 214.656 0.440 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cc(Cl)ccn1 ZINC000711168619 712287450 /nfs/dbraw/zinc/28/74/50/712287450.db2.gz ZUGPUGZMBJQIBW-ZCFIWIBFSA-N 0 0 241.678 0.681 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccnc1F ZINC000711167885 712287551 /nfs/dbraw/zinc/28/75/51/712287551.db2.gz DTWSVEQQZBQQNE-ZCFIWIBFSA-N 0 0 225.223 0.167 10 0 BCAERN Cn1ncc(CN[C@@H]2CCCNC2=O)c1Cl ZINC000378742405 712359917 /nfs/dbraw/zinc/35/99/17/712359917.db2.gz JREJBSFLSLCACQ-MRVPVSSYSA-N 0 0 242.710 0.442 10 0 BCAERN Cc1cnc([C@@H](C)NCCn2cnnn2)o1 ZINC000712597525 712436366 /nfs/dbraw/zinc/43/63/66/712436366.db2.gz NBAOLEUXNYZERE-MRVPVSSYSA-N 0 0 222.252 0.320 10 0 BCAERN CCCS(=O)(=O)NC1CC(COC)C1 ZINC000714012944 712477416 /nfs/dbraw/zinc/47/74/16/712477416.db2.gz GWKJEHHSIHNTRF-UHFFFAOYSA-N 0 0 221.322 0.741 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N1CCCCC1)C(=O)[O-] ZINC000036839418 712499819 /nfs/dbraw/zinc/49/98/19/712499819.db2.gz YMPSQHXEGRUIDP-JTQLQIEISA-N 0 0 242.319 0.842 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N[C@H](C)C(C)C)C(=O)[O-] ZINC000036840101 712499996 /nfs/dbraw/zinc/49/99/96/712499996.db2.gz UPNBUIADJSOVGL-NXEZZACHSA-N 0 0 244.335 0.990 10 0 BCAERN C[C@H](NCCOC(F)F)c1cn(C)nn1 ZINC000715885811 712539631 /nfs/dbraw/zinc/53/96/31/712539631.db2.gz UBYFPESGMRNPTQ-LURJTMIESA-N 0 0 220.223 0.705 10 0 BCAERN COC1(OC)CC[C@@H]1N[C@@H](C)c1cn(C)nn1 ZINC000715891732 712540214 /nfs/dbraw/zinc/54/02/14/712540214.db2.gz LGWOTMXOVYUAJC-WPRPVWTQSA-N 0 0 240.307 0.617 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC1OCCCO1 ZINC000716369356 712557019 /nfs/dbraw/zinc/55/70/19/712557019.db2.gz IZYSRFUVPIRZAQ-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000716486444 712565648 /nfs/dbraw/zinc/56/56/48/712565648.db2.gz DWHDZEVLUIXYMF-WTPMCQDGSA-N 0 0 239.315 0.498 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000716522029 712566758 /nfs/dbraw/zinc/56/67/58/712566758.db2.gz RTQRBBSZBLNOFA-CNOCOONNSA-N 0 0 239.315 0.545 10 0 BCAERN CC[C@@H](C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716663189 712569238 /nfs/dbraw/zinc/56/92/38/712569238.db2.gz VYXXHKWIVOWWFR-JECWYVHBSA-N 0 0 213.281 0.348 10 0 BCAERN Cc1cccc(O)c1C(=O)NC1CC(C(N)=O)C1 ZINC000716685088 712569829 /nfs/dbraw/zinc/56/98/29/712569829.db2.gz QBDDHCKNWLWNEO-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN NC(=O)C1CC(NC(=O)CNc2ccccc2)C1 ZINC000716687142 712570376 /nfs/dbraw/zinc/57/03/76/712570376.db2.gz NNRLRTOMUQNHAV-UHFFFAOYSA-N 0 0 247.298 0.479 10 0 BCAERN Cc1cc(NC2CC(C(N)=O)C2)nc(C)n1 ZINC000716755559 712572392 /nfs/dbraw/zinc/57/23/92/712572392.db2.gz NQNORMQWLXSBHN-UHFFFAOYSA-N 0 0 220.276 0.769 10 0 BCAERN CNc1ccccc1C(=O)NC1CC(C(N)=O)C1 ZINC000716754678 712572545 /nfs/dbraw/zinc/57/25/45/712572545.db2.gz JKLGRBSHZWWZRU-UHFFFAOYSA-N 0 0 247.298 0.722 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)COC2CC2)C[C@@H]1C ZINC000716918389 712582338 /nfs/dbraw/zinc/58/23/38/712582338.db2.gz NRKYNOVKMXTCQK-WPRPVWTQSA-N 0 0 241.287 0.433 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC1CC(=O)C1 ZINC000717019563 712604595 /nfs/dbraw/zinc/60/45/95/712604595.db2.gz LOQGAFXPZZTSJH-UWVGGRQHSA-N 0 0 211.261 0.649 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379839196 712616431 /nfs/dbraw/zinc/61/64/31/712616431.db2.gz AMNPJTVUGPSFCX-IUCAKERBSA-N 0 0 239.275 0.547 10 0 BCAERN CCCCC[C@H](C)NC(=O)[C@H](N)CC(N)=O ZINC000037482263 712648334 /nfs/dbraw/zinc/64/83/34/712648334.db2.gz GLGFQYUXJTVXJN-DTWKUNHWSA-N 0 0 229.324 0.274 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)COC1CC1 ZINC000717684957 712664792 /nfs/dbraw/zinc/66/47/92/712664792.db2.gz RDZGJEBESDNDJB-SCZZXKLOSA-N 0 0 213.277 0.537 10 0 BCAERN O=S(=O)(NC[C@@H]1CCC[C@@H]1O)C1CCC1 ZINC000717717726 712666645 /nfs/dbraw/zinc/66/66/45/712666645.db2.gz CKMDZOKEPHHJKA-WPRPVWTQSA-N 0 0 233.333 0.619 10 0 BCAERN C[C@@H](NS(=O)(=O)C1CCC1)[C@H](C)O ZINC000717746969 712669088 /nfs/dbraw/zinc/66/90/88/712669088.db2.gz SUKNMJHWZWYTJT-RQJHMYQMSA-N 0 0 207.295 0.228 10 0 BCAERN C[C@H]1C[C@H](O)CN(S(=O)(=O)C2CCC2)C1 ZINC000717778542 712675713 /nfs/dbraw/zinc/67/57/13/712675713.db2.gz LUTMLCRNFLIHRX-IUCAKERBSA-N 0 0 233.333 0.571 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@H](O)C1)C1CCC1 ZINC000717790141 712677048 /nfs/dbraw/zinc/67/70/48/712677048.db2.gz RERRBGOCAZIGQD-BDAKNGLRSA-N 0 0 233.333 0.762 10 0 BCAERN O=C(COC1CC1)NC[C@@H]1CCC[C@@H]1O ZINC000717801383 712679886 /nfs/dbraw/zinc/67/98/86/712679886.db2.gz HKRHSPVVWHUUOQ-WPRPVWTQSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1ccc(F)cc1NC(=O)[C@H](N)CC(N)=O ZINC000037623180 712686732 /nfs/dbraw/zinc/68/67/32/712686732.db2.gz CHEYASXGHDAUCS-MRVPVSSYSA-N 0 0 239.250 0.275 10 0 BCAERN Cc1ccc(NC(=O)[C@@H](N)CC(N)=O)c(F)c1 ZINC000037623397 712686826 /nfs/dbraw/zinc/68/68/26/712686826.db2.gz OBCBJJLHADXGRJ-QMMMGPOBSA-N 0 0 239.250 0.275 10 0 BCAERN CCCCNc1cnn(CC(=O)NC)c1 ZINC000037786961 712756927 /nfs/dbraw/zinc/75/69/27/712756927.db2.gz CKNIQXZNTYPVLL-UHFFFAOYSA-N 0 0 210.281 0.841 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C2CSC2)C[C@@H]1C ZINC000718390817 712757924 /nfs/dbraw/zinc/75/79/24/712757924.db2.gz JKEOWVHXLJIXID-CBAPKCEASA-N 0 0 243.328 0.617 10 0 BCAERN Cc1coc(C(=O)N[C@@H]2CCCNC2=O)c1 ZINC000718556200 712769860 /nfs/dbraw/zinc/76/98/60/712769860.db2.gz DQCTUAJATUDUER-MRVPVSSYSA-N 0 0 222.244 0.596 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)c1cnc(N)s1 ZINC000720183576 712828723 /nfs/dbraw/zinc/82/87/23/712828723.db2.gz JLLWBPKITDLJPW-ZETCQYMHSA-N 0 0 241.316 0.976 10 0 BCAERN Cc1conc1CN1CCO[C@H](CO)C1 ZINC000720357704 712833869 /nfs/dbraw/zinc/83/38/69/712833869.db2.gz SCBUTOQFBGCICG-VIFPVBQESA-N 0 0 212.249 0.176 10 0 BCAERN COc1cc(N[C@@H](C)c2cn(C)nn2)ncn1 ZINC000720589956 712855223 /nfs/dbraw/zinc/85/52/23/712855223.db2.gz FMAYFKFWMUIIAL-ZETCQYMHSA-N 0 0 234.263 0.787 10 0 BCAERN Cc1cc(CN2CCOC[C@@H]2CO)c(C)nn1 ZINC000720588707 712855269 /nfs/dbraw/zinc/85/52/69/712855269.db2.gz XZIWFAWJNZDDJK-LBPRGKRZSA-N 0 0 237.303 0.287 10 0 BCAERN Cc1cc(CN2CCO[C@@H](CO)C2)c(C)nn1 ZINC000720588382 712855347 /nfs/dbraw/zinc/85/53/47/712855347.db2.gz UHWDYCUTEVNEGT-GFCCVEGCSA-N 0 0 237.303 0.287 10 0 BCAERN CC[C@@H](C)NC(=O)CN[C@@H](C)c1cn(C)nn1 ZINC000720594137 712856504 /nfs/dbraw/zinc/85/65/04/712856504.db2.gz CVLDHNLDQNRSJD-BDAKNGLRSA-N 0 0 239.323 0.380 10 0 BCAERN C[C@@H](NCCn1ccccc1=O)c1cn(C)nn1 ZINC000720603868 712858151 /nfs/dbraw/zinc/85/81/51/712858151.db2.gz WEFWKGNZPCYVSM-SNVBAGLBSA-N 0 0 247.302 0.328 10 0 BCAERN C[C@@H](C(=O)NC1CC(CO)C1)[C@H]1CCCO1 ZINC000720623198 712859621 /nfs/dbraw/zinc/85/96/21/712859621.db2.gz ZDZLEUUUEBBMET-AGVGLQIMSA-N 0 0 227.304 0.689 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]1CCC(C)(C)[NH2+]1 ZINC000685954401 538897859 /nfs/dbraw/zinc/89/78/59/538897859.db2.gz RQZCQQZUXTULCZ-ZCFIWIBFSA-N 0 0 224.264 0.794 10 0 BCAERN CC[C@H]1CC[C@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953532 538897953 /nfs/dbraw/zinc/89/79/53/538897953.db2.gz LLICZQZSZPXPCB-NTSWFWBYSA-N 0 0 210.237 0.706 10 0 BCAERN CC1(C)CC[C@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953606 538898162 /nfs/dbraw/zinc/89/81/62/538898162.db2.gz NDALHZDVQVYAHB-RXMQYKEDSA-N 0 0 210.237 0.706 10 0 BCAERN CCc1cc(-c2n[nH]nc2C(=O)OC)n[nH]1 ZINC000685953850 538898435 /nfs/dbraw/zinc/89/84/35/538898435.db2.gz NTYHQYYQHJSWMP-UHFFFAOYSA-N 0 0 221.220 0.544 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685954040 538898596 /nfs/dbraw/zinc/89/85/96/538898596.db2.gz PXQDXUIJYNRXJV-WDSKDSINSA-N 0 0 212.253 0.637 10 0 BCAERN C[NH+]1CCC(c2n[nH]nc2C(=O)[O-])CC1 ZINC000685954083 538898767 /nfs/dbraw/zinc/89/87/67/538898767.db2.gz QJKCFBNKONDBNK-UHFFFAOYSA-N 0 0 210.237 0.312 10 0 BCAERN CC(C)(C)OC(=O)c1n[nH]nc1C1COC1 ZINC000685954308 538899499 /nfs/dbraw/zinc/89/94/99/538899499.db2.gz UZOVCWDHHAPSKZ-UHFFFAOYSA-N 0 0 225.248 0.874 10 0 BCAERN CCCC[C@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685955003 538899632 /nfs/dbraw/zinc/89/96/32/538899632.db2.gz YBOHIGQJNCWLRF-LURJTMIESA-N 0 0 212.253 0.781 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]1[NH2+]CC[C@H]1C ZINC000685954962 538899930 /nfs/dbraw/zinc/89/99/30/538899930.db2.gz WYIWNOLJPBJWCE-RQJHMYQMSA-N 0 0 224.264 0.652 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCCOC1 ZINC000685955044 538900010 /nfs/dbraw/zinc/90/00/10/538900010.db2.gz ZJMVPPOKSMMCTN-LURJTMIESA-N 0 0 211.221 0.485 10 0 BCAERN CC[C@H](C)[NH2+]Cc1[n-]nnc1C(=O)OC ZINC000685955056 538900250 /nfs/dbraw/zinc/90/02/50/538900250.db2.gz ZNXARXIDUWITIP-LURJTMIESA-N 0 0 212.253 0.479 10 0 BCAERN CO[C@H]1CC[C@@H]1N(C)CC(F)(F)CN ZINC000685956215 538902486 /nfs/dbraw/zinc/90/24/86/538902486.db2.gz NXFQXWPHTAFDIQ-YUMQZZPRSA-N 0 0 208.252 0.690 10 0 BCAERN COCCN(CCF)CC(F)(F)CN ZINC000685956754 538903410 /nfs/dbraw/zinc/90/34/10/538903410.db2.gz JAYVZGCBRWVVRQ-UHFFFAOYSA-N 0 0 214.231 0.498 10 0 BCAERN COCC[C@H](C)NCC(F)(F)C(=O)[O-] ZINC000685957112 538903517 /nfs/dbraw/zinc/90/35/17/538903517.db2.gz MWFHZZDJGLDETI-LURJTMIESA-N 0 0 211.208 0.721 10 0 BCAERN O=C([O-])C(F)(F)C[NH2+]C[C@@H]1CCOC1 ZINC000685957456 538904374 /nfs/dbraw/zinc/90/43/74/538904374.db2.gz YMGZVGRMAZQPST-LURJTMIESA-N 0 0 209.192 0.332 10 0 BCAERN COC[C@]1(C)[C@@H](C)C(=O)NC12CCOCC2 ZINC000685959041 538906380 /nfs/dbraw/zinc/90/63/80/538906380.db2.gz ISUBDDAIGUOUIG-GXSJLCMTSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@@H]1CC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959530 538906678 /nfs/dbraw/zinc/90/66/78/538906678.db2.gz PDSQLHUSVIMFLI-MWLCHTKSSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1C(=O)NC2(CCOCC2)[C@]12CCOC2 ZINC000685959467 538906724 /nfs/dbraw/zinc/90/67/24/538906724.db2.gz OFFBIVCOQSYYPP-KOLCDFICSA-N 0 0 225.288 0.708 10 0 BCAERN COC[C@]1(C)CC(=O)NC12CCOCC2 ZINC000685959940 538907038 /nfs/dbraw/zinc/90/70/38/538907038.db2.gz VYPNRWFJBGOLFA-JTQLQIEISA-N 0 0 213.277 0.708 10 0 BCAERN CO[C@H](C)[C@@H]1CC(=O)NC12CCOCC2 ZINC000685959980 538907066 /nfs/dbraw/zinc/90/70/66/538907066.db2.gz XAQFTNNERCHQME-BDAKNGLRSA-N 0 0 213.277 0.707 10 0 BCAERN O=C1C[C@H](c2csnn2)C2(CCOCC2)N1 ZINC000685959873 538907177 /nfs/dbraw/zinc/90/71/77/538907177.db2.gz UGVALIKBKGWVAU-SSDOTTSWSA-N 0 0 239.300 0.691 10 0 BCAERN Cn1nc(Br)cc1C(=O)CN ZINC000685959773 538907298 /nfs/dbraw/zinc/90/72/98/538907298.db2.gz UUMAHDIQEAJBHP-UHFFFAOYSA-N 0 0 218.054 0.324 10 0 BCAERN O=C1C[C@@H]([C@H]2CCOC2)C2(CCOCC2)N1 ZINC000685960123 538907546 /nfs/dbraw/zinc/90/75/46/538907546.db2.gz ZVWNRUJPAHDROR-UWVGGRQHSA-N 0 0 225.288 0.708 10 0 BCAERN COC(=O)c1cnc(NCCCO)nc1C ZINC000072417022 398137772 /nfs/dbraw/zinc/13/77/72/398137772.db2.gz LXHJPQTZHZGPFY-UHFFFAOYSA-N 0 0 225.248 0.366 10 0 BCAERN O=C([O-])[C@H]1CCCN([C@@H]2CCC[NH2+]C2)C1=O ZINC000685962538 538909713 /nfs/dbraw/zinc/90/97/13/538909713.db2.gz MGAWVSWBWZJCQK-BDAKNGLRSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CSCN1 ZINC000685952518 538896388 /nfs/dbraw/zinc/89/63/88/538896388.db2.gz AEIXMLBSGKOWQA-RXMQYKEDSA-N 0 0 228.277 0.316 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]1[NH2+]CC[C@@H]1C ZINC000685953148 538897187 /nfs/dbraw/zinc/89/71/87/538897187.db2.gz GLOOUQWOPOPWAP-WDSKDSINSA-N 0 0 210.237 0.262 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCO[C@@H]1C ZINC000685953152 538897341 /nfs/dbraw/zinc/89/73/41/538897341.db2.gz GNLKOIVOQLGXMY-PHDIDXHHSA-N 0 0 211.221 0.484 10 0 BCAERN CCOC(=O)c1n[nH]nc1C(C)(C)OC ZINC000685954348 538897509 /nfs/dbraw/zinc/89/75/09/538897509.db2.gz RBIFSCVLLVCJTA-UHFFFAOYSA-N 0 0 213.237 0.863 10 0 BCAERN CNS(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000062138803 349438310 /nfs/dbraw/zinc/43/83/10/349438310.db2.gz WIUYQWAOMIVIJZ-UHFFFAOYSA-N 0 0 246.288 0.580 10 0 BCAERN C[S@@](=O)CCn1cc2ccc(N)cc2n1 ZINC000685965861 538912384 /nfs/dbraw/zinc/91/23/84/538912384.db2.gz WQKCWKLPQNHTIE-OAHLLOKOSA-N 0 0 223.301 0.997 10 0 BCAERN COC(=O)Cc1cn2ccc(C)nc2n1 ZINC000038548947 346809847 /nfs/dbraw/zinc/80/98/47/346809847.db2.gz VWPHCGLYEMFJGV-UHFFFAOYSA-N 0 0 205.217 0.753 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CC[C@@H](O)C1 ZINC000061712267 187322352 /nfs/dbraw/zinc/32/23/52/187322352.db2.gz WYJWVVXJZGKGHM-ZCFIWIBFSA-N 0 0 227.289 0.241 10 0 BCAERN Nc1ccc([C@H]2CCN(S(N)(=O)=O)C2)cc1 ZINC000616612112 349477402 /nfs/dbraw/zinc/47/74/02/349477402.db2.gz ZNSZVRQKFBFWAH-VIFPVBQESA-N 0 0 241.316 0.262 10 0 BCAERN CCc1cnc([C@@H]2NC(=O)[C@H](C)N2)s1 ZINC000307386928 398150766 /nfs/dbraw/zinc/15/07/66/398150766.db2.gz BWSUQBZPJPGNTM-FSPLSTOPSA-N 0 0 211.290 0.812 10 0 BCAERN C[C@H](CO)Sc1ncnc2[nH]cnc21 ZINC000160956386 398156182 /nfs/dbraw/zinc/15/61/82/398156182.db2.gz IWLXFBXABICGJE-RXMQYKEDSA-N 0 0 210.262 0.826 10 0 BCAERN Cc1cc(CNC2CCS(=O)(=O)CC2)no1 ZINC000044692723 178019637 /nfs/dbraw/zinc/01/96/37/178019637.db2.gz MLKCABJOTCXLSJ-UHFFFAOYSA-N 0 0 244.316 0.650 10 0 BCAERN CC(=O)c1cn(C[C@H](O)C(C)(C)C)nn1 ZINC000380081443 398183123 /nfs/dbraw/zinc/18/31/23/398183123.db2.gz KTKCHPMPIQJARP-VIFPVBQESA-N 0 0 211.265 0.888 10 0 BCAERN Cc1cc(CN[C@@H]2CCS(=O)(=O)C2)no1 ZINC000044293723 178035433 /nfs/dbraw/zinc/03/54/33/178035433.db2.gz MQPLEJUINQVKEO-MRVPVSSYSA-N 0 0 230.289 0.260 10 0 BCAERN Cc1cc(C[C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083053822 178056716 /nfs/dbraw/zinc/05/67/16/178056716.db2.gz LIYUXNZNMBCSGK-WCBMZHEXSA-N 0 0 223.276 0.476 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]2CO)O1 ZINC000088141873 398182518 /nfs/dbraw/zinc/18/25/18/398182518.db2.gz CLXIERSGFJSXIX-AEJSXWLSSA-N 0 0 213.277 0.537 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cccc(C)n2)C1 ZINC000343329616 398190133 /nfs/dbraw/zinc/19/01/33/398190133.db2.gz CATPYKQYNLOVFW-QWRGUYRKSA-N 0 0 222.288 0.976 10 0 BCAERN NS(=O)(=O)c1cnn2cc(Cl)cnc12 ZINC000536959778 398199563 /nfs/dbraw/zinc/19/95/63/398199563.db2.gz UGMOBOPUDAVVAN-UHFFFAOYSA-N 0 0 232.652 0.030 10 0 BCAERN CC(C)[C@@H](CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000119656139 398194416 /nfs/dbraw/zinc/19/44/16/398194416.db2.gz IELSCYGUYMLMKZ-IVZWLZJFSA-N 0 0 215.293 0.545 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1ccccn1 ZINC000536961322 398200187 /nfs/dbraw/zinc/20/01/87/398200187.db2.gz XEIRTYBZMYPEFN-VHSXEESVSA-N 0 0 238.287 0.784 10 0 BCAERN C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])N1c1ccn(C)c1 ZINC000536954104 398197907 /nfs/dbraw/zinc/19/79/07/398197907.db2.gz JJBDBLIGNSJKGA-MWLCHTKSSA-N 0 0 237.303 0.667 10 0 BCAERN C[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])N1c1ccn(C)c1 ZINC000536954092 398197966 /nfs/dbraw/zinc/19/79/66/398197966.db2.gz JJBDBLIGNSJKGA-GXSJLCMTSA-N 0 0 237.303 0.667 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cnccn2)C1 ZINC000379770334 361735852 /nfs/dbraw/zinc/73/58/52/361735852.db2.gz AAFSQVVUEQCJJZ-DTWKUNHWSA-N 0 0 209.249 0.063 10 0 BCAERN C[C@@H]1CSC[C@@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000306813638 398206280 /nfs/dbraw/zinc/20/62/80/398206280.db2.gz APLDYRRFBSSXBV-SVRRBLITSA-N 0 0 201.291 0.754 10 0 BCAERN C[C@H]1CSC[C@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000306813634 398206390 /nfs/dbraw/zinc/20/63/90/398206390.db2.gz APLDYRRFBSSXBV-POYBYMJQSA-N 0 0 201.291 0.754 10 0 BCAERN Cn1nc(Cl)c(=O)cc1Sc1nc[nH]n1 ZINC000306813861 398206494 /nfs/dbraw/zinc/20/64/94/398206494.db2.gz CHDGWRYXTBLSCK-UHFFFAOYSA-N 0 0 243.679 0.703 10 0 BCAERN COC(=O)N1CCCCC[C@@H]1S(C)(=O)=O ZINC000616622073 398207156 /nfs/dbraw/zinc/20/71/56/398207156.db2.gz JTWAPTJKJSTOGL-QMMMGPOBSA-N 0 0 235.305 1.000 10 0 BCAERN Cc1cc(NC(=O)Cn2ccc(N)n2)on1 ZINC000050465932 178135421 /nfs/dbraw/zinc/13/54/21/178135421.db2.gz HPTBZNBDGHIMTI-UHFFFAOYSA-N 0 0 221.220 0.400 10 0 BCAERN COC(=O)c1cc(NC(C)=O)cnc1OC ZINC000261507911 398209166 /nfs/dbraw/zinc/20/91/66/398209166.db2.gz NPZCIPADBIGIBX-UHFFFAOYSA-N 0 0 224.216 0.835 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccncn1 ZINC000616640524 398216619 /nfs/dbraw/zinc/21/66/19/398216619.db2.gz WPNMTQMAKODCKW-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN Cc1cc(NC(=O)c2n[nH]c(C)c2N)no1 ZINC000050305296 178148875 /nfs/dbraw/zinc/14/88/75/178148875.db2.gz FUJSVSXRPKIOEQ-UHFFFAOYSA-N 0 0 221.220 0.849 10 0 BCAERN Cc1cc(NC(=O)c2cc(N)c[nH]2)n(C)n1 ZINC000036861542 178150397 /nfs/dbraw/zinc/15/03/97/178150397.db2.gz MKDUGQLAJJMKHS-UHFFFAOYSA-N 0 0 219.248 0.891 10 0 BCAERN Cc1cc(NC(=O)c2cn[nH]c2)ncc1N ZINC000062775361 178151956 /nfs/dbraw/zinc/15/19/56/178151956.db2.gz BJBJZSHZFVGQEG-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN Cc1cc2ncnn2c(NCC(=O)N(C)C)c1 ZINC000035047985 178154829 /nfs/dbraw/zinc/15/48/29/178154829.db2.gz ZDMKUQKORJLATH-UHFFFAOYSA-N 0 0 233.275 0.538 10 0 BCAERN CNC(=O)CSc1nccc(C)c1N ZINC000300765119 398213113 /nfs/dbraw/zinc/21/31/13/398213113.db2.gz BOEBRBNZVSVGNR-UHFFFAOYSA-N 0 0 211.290 0.810 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1C(F)(F)F ZINC000616648369 398221911 /nfs/dbraw/zinc/22/19/11/398221911.db2.gz MESFBTIVRWJYRI-ZCFIWIBFSA-N 0 0 247.238 0.599 10 0 BCAERN Cc1cc(NN)n2nc(N3CCCC3)nc2n1 ZINC000057329177 178177253 /nfs/dbraw/zinc/17/72/53/178177253.db2.gz ZBUVMGQNOBWSSJ-UHFFFAOYSA-N 0 0 233.279 0.319 10 0 BCAERN Cc1cc(Nc2nc[nH]c(=O)c2N)no1 ZINC000040681084 178194258 /nfs/dbraw/zinc/19/42/58/178194258.db2.gz DTDHHRANZYHXMM-UHFFFAOYSA-N 0 0 207.193 0.392 10 0 BCAERN C[C@H](NC(=S)NN)C1CCOCC1 ZINC000235500341 343988524 /nfs/dbraw/zinc/98/85/24/343988524.db2.gz CINIYTFMXSLBTJ-LURJTMIESA-N 0 0 203.311 0.139 10 0 BCAERN COC(=O)C[C@@H](NC(=O)c1ccccc1)C(C)=O ZINC000034119811 349520987 /nfs/dbraw/zinc/52/09/87/349520987.db2.gz CLKFNPGWMPRGHS-LLVKDONJSA-N 0 0 249.266 0.937 10 0 in-vitro BCAERN Cc1cc(=O)[nH]c(-c2ccc[nH]c2=O)n1 ZINC000058827445 178201858 /nfs/dbraw/zinc/20/18/58/178201858.db2.gz MZUPELREWVXJEO-UHFFFAOYSA-N 0 0 203.201 0.846 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306640723 361749333 /nfs/dbraw/zinc/74/93/33/361749333.db2.gz KNLWCWWPIIFFON-KATARQTJSA-N 0 0 215.293 0.798 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000306640724 361749414 /nfs/dbraw/zinc/74/94/14/361749414.db2.gz KNLWCWWPIIFFON-XFWSIPNHSA-N 0 0 215.293 0.798 10 0 BCAERN CNc1nc(C(=O)OC2COC2)cs1 ZINC000306641295 361750487 /nfs/dbraw/zinc/75/04/87/361750487.db2.gz QIFLGRVODDSWFP-UHFFFAOYSA-N 0 0 214.246 0.740 10 0 BCAERN Cc1cc([C@@H](C)N[C@H]2CCCNC2=O)no1 ZINC000309372139 178232487 /nfs/dbraw/zinc/23/24/87/178232487.db2.gz CCYDCKVLAVTKBC-BDAKNGLRSA-N 0 0 223.276 0.912 10 0 BCAERN C[C@H]1CN(C(=O)c2cnn(C)c2N)CCS1 ZINC000164727916 538934145 /nfs/dbraw/zinc/93/41/45/538934145.db2.gz AHPAKPRUIAJIMN-ZETCQYMHSA-N 0 0 240.332 0.580 10 0 BCAERN CCOC(=O)c1nn(CC(F)F)cc1N ZINC000229723416 538940592 /nfs/dbraw/zinc/94/05/92/538940592.db2.gz LAMIORBLROXKJV-UHFFFAOYSA-N 0 0 219.191 0.907 10 0 BCAERN NC(=O)c1nn(Cc2ccsc2)cc1N ZINC000229730788 538940781 /nfs/dbraw/zinc/94/07/81/538940781.db2.gz AJHOJTSLZPUZNM-UHFFFAOYSA-N 0 0 222.273 0.674 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(N2CCCC2)n1 ZINC000057330148 178300272 /nfs/dbraw/zinc/30/02/72/178300272.db2.gz SUNDWVMYUCVNAH-UHFFFAOYSA-N 0 0 219.248 0.326 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N(C)[C@H]1CCOC1 ZINC000343917285 365640539 /nfs/dbraw/zinc/64/05/39/365640539.db2.gz MVUDWTVVXNCYAI-GUBZILKMSA-N 0 0 228.292 0.594 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCCC[C@H]2O)[nH]n1 ZINC000077161764 398253548 /nfs/dbraw/zinc/25/35/48/398253548.db2.gz HRJHQQOXNZZQKR-MWLCHTKSSA-N 0 0 237.303 0.999 10 0 BCAERN Cc1ccc(=O)n([C@@H](C)CC(N)=S)n1 ZINC000028091721 178361781 /nfs/dbraw/zinc/36/17/81/178361781.db2.gz ZJCVCGIBZVZMBP-ZETCQYMHSA-N 0 0 211.290 0.789 10 0 BCAERN Cc1ccc(=O)n(Cc2nnsc2N)n1 ZINC000061810967 178361912 /nfs/dbraw/zinc/36/19/12/178361912.db2.gz FNVVUVYQIXFCMS-UHFFFAOYSA-N 0 0 223.261 0.034 10 0 BCAERN CCc1nn(CC[S@@](C)=O)c(CC)c1N ZINC000400512538 538949667 /nfs/dbraw/zinc/94/96/67/538949667.db2.gz AAAMGONTETVWPK-OAHLLOKOSA-N 0 0 229.349 0.969 10 0 BCAERN C[S@@](=O)CCn1ncc2ccc(N)cc21 ZINC000400514849 538949682 /nfs/dbraw/zinc/94/96/82/538949682.db2.gz AUHRKMOYHPSJPT-OAHLLOKOSA-N 0 0 223.301 0.997 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@@H](C)NC(N)=O ZINC000042508023 168371359 /nfs/dbraw/zinc/37/13/59/168371359.db2.gz HUMBVDBSYUCNQP-MRVPVSSYSA-N 0 0 245.323 0.053 10 0 BCAERN CCC(CC)N(CCO)C(=O)CCNC(C)=O ZINC000042508032 168371467 /nfs/dbraw/zinc/37/14/67/168371467.db2.gz QMHCKTBKXHSYMP-UHFFFAOYSA-N 0 0 244.335 0.522 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccno2)C1 ZINC000616612543 349566316 /nfs/dbraw/zinc/56/63/16/349566316.db2.gz VGUOEIPHVNFUNW-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@@H](C)NC(C)=O ZINC000042508017 168372764 /nfs/dbraw/zinc/37/27/64/168372764.db2.gz RXARSVZUKCAZLT-SECBINFHSA-N 0 0 244.335 0.521 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000381615603 398266789 /nfs/dbraw/zinc/26/67/89/398266789.db2.gz VEAIEQJGIARFHA-PRJMDXOYSA-N 0 0 218.247 0.898 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])C[C@@H](C)N(C)C1 ZINC000127185477 343998875 /nfs/dbraw/zinc/99/88/75/343998875.db2.gz IXNURTQTOXHQDK-SCZZXKLOSA-N 0 0 200.282 0.532 10 0 BCAERN Cc1ccc(C(=N)Nc2nn[nH]n2)cc1 ZINC000039105124 178368755 /nfs/dbraw/zinc/36/87/55/178368755.db2.gz ZUOBEDKTRWFUCC-UHFFFAOYSA-N 0 0 202.221 0.946 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@H]1CCC(=O)N1 ZINC000042506850 168373964 /nfs/dbraw/zinc/37/39/64/168373964.db2.gz NCKUJRBGOTTXRC-SNVBAGLBSA-N 0 0 242.319 0.275 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])C[C@H](C)N(C)C1 ZINC000127185284 343998918 /nfs/dbraw/zinc/99/89/18/343998918.db2.gz IXNURTQTOXHQDK-WCBMZHEXSA-N 0 0 200.282 0.532 10 0 BCAERN CC(C)[C@H](NCc1ccc(CO)o1)C(N)=O ZINC000230657881 538950539 /nfs/dbraw/zinc/95/05/39/538950539.db2.gz AWPSITNBAQALIO-JTQLQIEISA-N 0 0 226.276 0.371 10 0 BCAERN CC(CO)(CO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393876179 343999451 /nfs/dbraw/zinc/99/94/51/343999451.db2.gz WMARJSGZUCNUNJ-ILWJIGKKSA-N 0 0 227.304 0.140 10 0 BCAERN COC[C@H](C)C(=O)NCCCC(=O)N(C)C ZINC000171533115 346827287 /nfs/dbraw/zinc/82/72/87/346827287.db2.gz UATZOYKNHPSTDY-VIFPVBQESA-N 0 0 230.308 0.254 10 0 BCAERN CCCC(=O)NCC(=O)N1CCS[C@H](C)C1 ZINC000171567123 346829352 /nfs/dbraw/zinc/82/93/52/346829352.db2.gz JPXYKBOTKWOOEL-SECBINFHSA-N 0 0 244.360 0.867 10 0 BCAERN CCCc1c(N)n2nc(C)cc2[nH]c1=O ZINC000712024686 538955114 /nfs/dbraw/zinc/95/51/14/538955114.db2.gz WBLUWWGTOSQVFL-UHFFFAOYSA-N 0 0 206.249 0.866 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)Cc1ccoc1 ZINC000188832463 346844883 /nfs/dbraw/zinc/84/48/83/346844883.db2.gz GJTASSBWEUIUMN-VIFPVBQESA-N 0 0 236.271 0.559 10 0 BCAERN COCCCOCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000179791378 538956121 /nfs/dbraw/zinc/95/61/21/538956121.db2.gz CGHRXBKZJGWZNA-WDEREUQCSA-N 0 0 245.319 0.723 10 0 BCAERN C[C@@H](C[NH+](C)C)n1cc(N)c(C(=O)[O-])n1 ZINC000713988412 538956157 /nfs/dbraw/zinc/95/61/57/538956157.db2.gz QJUUZUWEYXKWEE-LURJTMIESA-N 0 0 212.253 0.286 10 0 BCAERN CC1(C)CC[C@H](CS(N)(=O)=O)OC1 ZINC000714120467 538956302 /nfs/dbraw/zinc/95/63/02/538956302.db2.gz ZRAMZPWNYZZTJV-SSDOTTSWSA-N 0 0 207.295 0.480 10 0 BCAERN COC(=O)c1cnc(C2CSC2)[nH]c1=O ZINC000404710523 538956590 /nfs/dbraw/zinc/95/65/90/538956590.db2.gz DBXCQYKUFYDBQM-UHFFFAOYSA-N 0 0 226.257 0.799 10 0 BCAERN C[C@@H](NC(=O)Cc1ccn(C)n1)[C@H]1CCCO1 ZINC000181005069 538959499 /nfs/dbraw/zinc/95/94/99/538959499.db2.gz WVVOUIGKIZUTJU-MWLCHTKSSA-N 0 0 237.303 0.646 10 0 BCAERN c1ccc(CN2CCN(c3nn[nH]n3)CC2)cc1 ZINC000143568099 361831438 /nfs/dbraw/zinc/83/14/38/361831438.db2.gz VEZKAIAFQXXALR-UHFFFAOYSA-N 0 0 244.302 0.522 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1ccc(N)n1 ZINC000037418831 538962935 /nfs/dbraw/zinc/96/29/35/538962935.db2.gz QBWMREQADUHUTQ-MRVPVSSYSA-N 0 0 210.281 0.943 10 0 BCAERN CC[C@H](Nc1cc(C#N)cc(C)n1)C(N)=O ZINC000379296846 342700586 /nfs/dbraw/zinc/70/05/86/342700586.db2.gz NFDGRLNSYCOFSH-VIFPVBQESA-N 0 0 218.260 0.938 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)[NH2+]CCOC ZINC000034938597 168382046 /nfs/dbraw/zinc/38/20/46/168382046.db2.gz HTCDWVSZZVQZOE-SECBINFHSA-N 0 0 216.325 0.916 10 0 BCAERN C[C@@H](Nc1cnc(C#N)c(Cl)n1)C(N)=O ZINC000144505978 342743167 /nfs/dbraw/zinc/74/31/67/342743167.db2.gz HNKXKQIPVWOXLN-SCSAIBSYSA-N 0 0 225.639 0.287 10 0 BCAERN Nc1cnc(N2CCC3(C2)OCCO3)nc1 ZINC000306654249 361861578 /nfs/dbraw/zinc/86/15/78/361861578.db2.gz JNVKEYVUKAZFET-UHFFFAOYSA-N 0 0 222.248 0.012 10 0 BCAERN COCCCOCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000183389539 538966289 /nfs/dbraw/zinc/96/62/89/538966289.db2.gz WEYGFCKNEYORII-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)C(=O)c1csc(NC=O)n1 ZINC000034573890 342726359 /nfs/dbraw/zinc/72/63/59/342726359.db2.gz BJCROPYUAJFHNG-UHFFFAOYSA-N 0 0 214.202 0.067 10 0 BCAERN COC[C@@H](C)C(=O)NCCCn1ccnn1 ZINC000182939734 538965430 /nfs/dbraw/zinc/96/54/30/538965430.db2.gz SKNZPNYKOUBPEB-SECBINFHSA-N 0 0 226.280 0.067 10 0 BCAERN CCC1N=NC(=S)N1c1cnn(C)c1 ZINC000035738101 342757793 /nfs/dbraw/zinc/75/77/93/342757793.db2.gz MUEBHKWJHFELMQ-UHFFFAOYSA-N 0 0 209.278 0.852 10 0 BCAERN COC(=O)/C=C/C(=O)N1CC[C@@H](C(C)(C)O)C1 ZINC000616571203 398283982 /nfs/dbraw/zinc/28/39/82/398283982.db2.gz FHULMAGSBNUIJT-XNPJLODASA-N 0 0 241.287 0.335 10 0 BCAERN C[C@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)C1CC1 ZINC000070910360 361876517 /nfs/dbraw/zinc/87/65/17/361876517.db2.gz XTXKHIOBXYLVDY-YUMQZZPRSA-N 0 0 218.322 0.161 10 0 BCAERN C[C@H](Nc1ccc(C(=O)[O-])cn1)C(N)=O ZINC000035796295 342760484 /nfs/dbraw/zinc/76/04/84/342760484.db2.gz ASOUJWURQSPQKJ-YFKPBYRVSA-N 0 0 209.205 0.066 10 0 BCAERN C[C@H](Nc1ccc(Cl)nn1)C(N)=O ZINC000035795800 342760541 /nfs/dbraw/zinc/76/05/41/342760541.db2.gz SYESEYNDVMECEP-BYPYZUCNSA-N 0 0 200.629 0.416 10 0 BCAERN C[C@H](NC1N=NC(=S)S1)C(N)=O ZINC000035795931 342760626 /nfs/dbraw/zinc/76/06/26/342760626.db2.gz YTQSODJYKPEETR-REOHCLBHSA-N 0 0 204.280 0.113 10 0 BCAERN CCOC(=O)[C@@]1(O)CCN(c2ccccc2)C1=O ZINC000145552125 342760815 /nfs/dbraw/zinc/76/08/15/342760815.db2.gz YPXMOHRUIGOCJJ-CYBMUJFWSA-N 0 0 249.266 0.718 10 0 BCAERN CN1C(=O)C(=O)N(CC(=O)c2ccccc2)C1=O ZINC000005629578 342767386 /nfs/dbraw/zinc/76/73/86/342767386.db2.gz GSMICQQVFSUODG-UHFFFAOYSA-N 0 0 246.222 0.290 10 0 BCAERN CCc1nc(CN[C@@H](C(=O)NC)C(C)C)no1 ZINC000183650629 538967732 /nfs/dbraw/zinc/96/77/32/538967732.db2.gz YFIAIIYJVRYEES-SNVBAGLBSA-N 0 0 240.307 0.492 10 0 BCAERN COC(=O)Cc1ccc2oc(=O)[nH]c2c1 ZINC000147125150 342774027 /nfs/dbraw/zinc/77/40/27/342774027.db2.gz CHHYXWJZWAGROD-UHFFFAOYSA-N 0 0 207.185 0.837 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCCN(C)C1 ZINC000240530447 361896460 /nfs/dbraw/zinc/89/64/60/361896460.db2.gz ZFCYZMINBKRUHM-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN COC(=O)c1cncc(N2CC(=O)C2)c1 ZINC000149134954 342793111 /nfs/dbraw/zinc/79/31/11/342793111.db2.gz KEIJKADGFPOFLP-UHFFFAOYSA-N 0 0 206.201 0.257 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NC1(C(=O)[O-])CCCC1 ZINC000040481319 538971752 /nfs/dbraw/zinc/97/17/52/538971752.db2.gz NRQXIYAEBZMTNP-QMMMGPOBSA-N 0 0 228.292 0.627 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@@H](C)C(C)C)C1 ZINC000188159487 538977902 /nfs/dbraw/zinc/97/79/02/538977902.db2.gz XMZDMGBIUZFWGX-QMMMGPOBSA-N 0 0 212.293 0.625 10 0 BCAERN CSc1nc(N)nc([C@@H]2CCOC2)n1 ZINC000126999776 342810794 /nfs/dbraw/zinc/81/07/94/342810794.db2.gz XBFNGDPGNDJAEI-RXMQYKEDSA-N 0 0 212.278 0.680 10 0 BCAERN CO[C@H]1CCCN(CC(F)(F)CN)C1 ZINC000379596851 538978978 /nfs/dbraw/zinc/97/89/78/538978978.db2.gz FYMVZWJHQDNKFX-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ccnc2cccnc21 ZINC000624686692 342816162 /nfs/dbraw/zinc/81/61/62/342816162.db2.gz SPEGVOMJLREKBC-SKDRFNHKSA-N 0 0 245.282 0.613 10 0 BCAERN CCc1cc(N[C@@H]2CCOC[C@@H]2O)nc(C)n1 ZINC000624687378 342816200 /nfs/dbraw/zinc/81/62/00/342816200.db2.gz PXZWNYPMBSOWHU-MNOVXSKESA-N 0 0 237.303 0.909 10 0 BCAERN Cc1nnc(N[C@H]2CCOC[C@@H]2O)nc1C ZINC000624680715 342818658 /nfs/dbraw/zinc/81/86/58/342818658.db2.gz CMMMJBYYLUDYGD-IUCAKERBSA-N 0 0 224.264 0.050 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCC(=O)N1C ZINC000186929641 538975075 /nfs/dbraw/zinc/97/50/75/538975075.db2.gz LHUUDVWAEJFUEB-RKDXNWHRSA-N 0 0 212.293 0.768 10 0 BCAERN CC[NH+](CC)C[C@@H](C)NC(=O)N(C)CC(=O)[O-] ZINC000041683503 538976043 /nfs/dbraw/zinc/97/60/43/538976043.db2.gz QLJZIGBOMULGQC-SECBINFHSA-N 0 0 245.323 0.443 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@@H](C)S1 ZINC000097711892 342828014 /nfs/dbraw/zinc/82/80/14/342828014.db2.gz RXDPQLTURJRHCZ-IWSPIJDZSA-N 0 0 242.344 0.475 10 0 BCAERN Cc1cc(=O)n(C[C@H](O)C(C)(C)C)cn1 ZINC000044187549 538987501 /nfs/dbraw/zinc/98/75/01/538987501.db2.gz CZFZGYACPFONFW-VIFPVBQESA-N 0 0 210.277 0.959 10 0 BCAERN CNC(=O)[C@H](NCc1ccno1)C(C)C ZINC000380291960 538988356 /nfs/dbraw/zinc/98/83/56/538988356.db2.gz BTQXYFCYALTPHT-SECBINFHSA-N 0 0 211.265 0.535 10 0 BCAERN CC(=O)SC(=O)[C@@H](C)N1C(=O)CCC1=O ZINC000044563753 538989716 /nfs/dbraw/zinc/98/97/16/538989716.db2.gz VULHEOWBAJAIOC-RXMQYKEDSA-N 0 0 229.257 0.330 10 0 BCAERN CCOC(=O)c1nnc2cc(C)ncn21 ZINC000071009462 361928898 /nfs/dbraw/zinc/92/88/98/361928898.db2.gz HXRVADCJFMKTOQ-UHFFFAOYSA-N 0 0 206.205 0.609 10 0 BCAERN CN(C)S(=O)(=O)CC[C@@H]1CCCCNC1=O ZINC000380557929 538990932 /nfs/dbraw/zinc/99/09/32/538990932.db2.gz LIVZIXOQQVVBQA-VIFPVBQESA-N 0 0 248.348 0.184 10 0 BCAERN Cc1nnc(Cl)n1CCS(C)(=O)=O ZINC000071052475 361937180 /nfs/dbraw/zinc/93/71/80/361937180.db2.gz NWSVGOOSRGPBIP-UHFFFAOYSA-N 0 0 223.685 0.285 10 0 BCAERN O=S1(=O)CC(NCc2cccc(F)c2F)C1 ZINC000379920224 538981676 /nfs/dbraw/zinc/98/16/76/538981676.db2.gz QHXRRVTYDHRZIH-UHFFFAOYSA-N 0 0 247.266 0.851 10 0 BCAERN Cc1nnc(Cl)n1C[C@H]1CCS(=O)(=O)C1 ZINC000071054343 361938180 /nfs/dbraw/zinc/93/81/80/361938180.db2.gz RSHXFSHAGVNVAD-SSDOTTSWSA-N 0 0 249.723 0.675 10 0 BCAERN Cc1nnc(Cl)n1C[C@@H]1CCS(=O)(=O)C1 ZINC000071054339 361938589 /nfs/dbraw/zinc/93/85/89/361938589.db2.gz RSHXFSHAGVNVAD-ZETCQYMHSA-N 0 0 249.723 0.675 10 0 BCAERN O=S1(=O)CC[C@@H](Cn2cnnc2Cl)C1 ZINC000071054346 361938767 /nfs/dbraw/zinc/93/87/67/361938767.db2.gz CNQOROLVWCAJQW-LURJTMIESA-N 0 0 235.696 0.366 10 0 BCAERN CC(=O)c1nc2c(s1)CS(=O)(=O)CC2 ZINC000071047543 361940011 /nfs/dbraw/zinc/94/00/11/361940011.db2.gz YIIYKYGIWVHEQA-UHFFFAOYSA-N 0 0 231.298 0.817 10 0 BCAERN Cc1cn2nc(N[C@@H]3C[C@H]3CO)sc2n1 ZINC000380022767 538983872 /nfs/dbraw/zinc/98/38/72/538983872.db2.gz XEIDZVMWCPFBDO-NKWVEPMBSA-N 0 0 224.289 0.314 10 0 BCAERN O=C1NCC[C@H]1Nc1ccncc1Cl ZINC000606281549 488181955 /nfs/dbraw/zinc/18/19/55/488181955.db2.gz GYFZFFFXTDEGAQ-MRVPVSSYSA-N 0 0 211.652 0.457 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NC(C)(C)CO ZINC000189794474 538985200 /nfs/dbraw/zinc/98/52/00/538985200.db2.gz BZEYBIAGEGUBBM-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1ncc(C(=O)N[C@H](C)C(C)C)c(N)n1 ZINC000381623440 539005433 /nfs/dbraw/zinc/00/54/33/539005433.db2.gz JQYIIMZYTMWUBZ-SSDOTTSWSA-N 0 0 222.292 0.972 10 0 BCAERN COC(=O)[C@H]1O[C@]12COc1ccccc1C2 ZINC000382010509 539008237 /nfs/dbraw/zinc/00/82/37/539008237.db2.gz MHRQIFHLRPJFGP-ZYHUDNBSSA-N 0 0 220.224 0.932 10 0 BCAERN Cc1nc([C@H](C)S(N)(=O)=O)cs1 ZINC000050349838 539010522 /nfs/dbraw/zinc/01/05/22/539010522.db2.gz RJFLOAMFZUYFHA-BYPYZUCNSA-N 0 0 206.292 0.801 10 0 BCAERN COc1ccccc1C[C@H](C)S(N)(=O)=O ZINC000050350730 539010585 /nfs/dbraw/zinc/01/05/85/539010585.db2.gz FJGFOOICDSNDNJ-QMMMGPOBSA-N 0 0 229.301 0.915 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(C=O)o1 ZINC000050544116 539010961 /nfs/dbraw/zinc/01/09/61/539010961.db2.gz AMDIXSRLHFMRKC-QMMMGPOBSA-N 0 0 208.217 0.546 10 0 BCAERN COc1nc2sccn2c1CS(N)(=O)=O ZINC000050350685 539010984 /nfs/dbraw/zinc/01/09/84/539010984.db2.gz YQSMHZFWIUQLMW-UHFFFAOYSA-N 0 0 247.301 0.193 10 0 BCAERN CCOCCCN(C)CC(F)(F)CN ZINC000382913273 539011289 /nfs/dbraw/zinc/01/12/89/539011289.db2.gz BCCIQBVEFBXABG-UHFFFAOYSA-N 0 0 210.268 0.939 10 0 BCAERN CC(=O)c1cccc(N2CCOCC2=O)c1O ZINC000725246404 539026824 /nfs/dbraw/zinc/02/68/24/539026824.db2.gz ZFJAECOAIZCGQS-UHFFFAOYSA-N 0 0 235.239 0.958 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc(CC)[nH]n1 ZINC000725266648 539026978 /nfs/dbraw/zinc/02/69/78/539026978.db2.gz ZRVVTDKPWQVSSM-UHFFFAOYSA-N 0 0 235.247 0.934 10 0 BCAERN Cc1cc(Cn2nc(N)cc2C)nn1C ZINC000710874066 539028040 /nfs/dbraw/zinc/02/80/40/539028040.db2.gz INJIEAJDFOUIJQ-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CC[NH2+][C@@H](C(=O)[O-])[C@H](C)n1cc(C)cn1 ZINC000710755660 539028119 /nfs/dbraw/zinc/02/81/19/539028119.db2.gz BJPCQUIWQXOKFL-DTWKUNHWSA-N 0 0 211.265 0.815 10 0 BCAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1cc(C)cn1 ZINC000710755662 539028144 /nfs/dbraw/zinc/02/81/44/539028144.db2.gz BJPCQUIWQXOKFL-RKDXNWHRSA-N 0 0 211.265 0.815 10 0 BCAERN CC[NH2+][C@H](C(=O)[O-])[C@H](C)n1cc(C)cn1 ZINC000710755661 539028246 /nfs/dbraw/zinc/02/82/46/539028246.db2.gz BJPCQUIWQXOKFL-IUCAKERBSA-N 0 0 211.265 0.815 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N1CCSC[C@@H]1C ZINC000069762288 342839660 /nfs/dbraw/zinc/83/96/60/342839660.db2.gz UQYGJBXLNYHAST-BQBZGAKWSA-N 0 0 232.374 0.873 10 0 BCAERN CC[C@H]1COCCN1CC(F)(F)CN ZINC000389254042 539016184 /nfs/dbraw/zinc/01/61/84/539016184.db2.gz DHSWYTPRAVAPMB-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN C[C@@H]1CCC[C@@H](N(C)S(N)(=O)=O)C1 ZINC000042240561 361974055 /nfs/dbraw/zinc/97/40/55/361974055.db2.gz VRXOIUZGDYJAIP-HTQZYQBOSA-N 0 0 206.311 0.700 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCOCC1(C)C ZINC000042462457 362002123 /nfs/dbraw/zinc/00/21/23/362002123.db2.gz TVNYVFNRQRACLS-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCOCC1(C)C ZINC000042462473 362002447 /nfs/dbraw/zinc/00/24/47/362002447.db2.gz QINIGHOAFUNASM-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C[C@H](O)C(F)(F)F ZINC000189282578 346866755 /nfs/dbraw/zinc/86/67/55/346866755.db2.gz WJSKPMOKXXYDMZ-RQJHMYQMSA-N 0 0 240.225 0.120 10 0 BCAERN CCOC(=O)c1cn2cc[nH]c(=O)c2n1 ZINC000260151017 259326677 /nfs/dbraw/zinc/32/66/77/259326677.db2.gz NIYQFZRMIQBFSK-UHFFFAOYSA-N 0 0 207.189 0.612 10 0 BCAERN COc1ccc2c(c1)C[NH2+]C[C@@H]2C(=O)[O-] ZINC000074183230 342871007 /nfs/dbraw/zinc/87/10/07/342871007.db2.gz LEJFUOQLESARRA-JTQLQIEISA-N 0 0 207.229 0.967 10 0 BCAERN CC[C@H](NC[C@H]1CN(CC)CCO1)C(=O)OC ZINC000134620332 342873047 /nfs/dbraw/zinc/87/30/47/342873047.db2.gz SPQSAHHTJZFMOP-QWRGUYRKSA-N 0 0 244.335 0.248 10 0 BCAERN CC[C@@H](NC[C@@H]1CN(CC)CCO1)C(=O)OC ZINC000134620312 342873082 /nfs/dbraw/zinc/87/30/82/342873082.db2.gz SPQSAHHTJZFMOP-GHMZBOCLSA-N 0 0 244.335 0.248 10 0 BCAERN C[C@H](CO)Cn1ccnc(Cl)c1=O ZINC000165089147 342874509 /nfs/dbraw/zinc/87/45/09/342874509.db2.gz YPWYPBCUMHDTNZ-LURJTMIESA-N 0 0 202.641 0.525 10 0 BCAERN COc1ccc(OC)c([C@@H](CO)NO)c1 ZINC000308948799 342877727 /nfs/dbraw/zinc/87/77/27/342877727.db2.gz GXVRUGZCIINHDO-SECBINFHSA-N 0 0 213.233 0.716 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)CCC(C)=O)C1 ZINC000134706154 342878353 /nfs/dbraw/zinc/87/83/53/342878353.db2.gz GSDCAHLDPGPLFK-NSHDSACASA-N 0 0 242.319 0.193 10 0 BCAERN COc1ccc([C@@H](CO)NO)c(OC)c1 ZINC000308955939 342878411 /nfs/dbraw/zinc/87/84/11/342878411.db2.gz IOZRUZYVBVOAIU-SECBINFHSA-N 0 0 213.233 0.716 10 0 BCAERN CC(C)(C)ON[C@@H]1CCCS(=O)(=O)C1 ZINC000134486286 342858335 /nfs/dbraw/zinc/85/83/35/342858335.db2.gz VKWYDOFRJMVCMW-MRVPVSSYSA-N 0 0 221.322 0.883 10 0 BCAERN CC(=O)NC1CCN(C(=O)C(F)(F)F)CC1 ZINC000134497111 342860223 /nfs/dbraw/zinc/86/02/23/342860223.db2.gz KUJFARDVMXQZOR-UHFFFAOYSA-N 0 0 238.209 0.676 10 0 BCAERN C[C@@H]1C[C@]2(CCO1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226595182 342899346 /nfs/dbraw/zinc/89/93/46/342899346.db2.gz CPBVJURWEIWICM-ZXFLCMHBSA-N 0 0 217.290 0.671 10 0 BCAERN CCc1noc([C@H]2CSC[C@@H]2O)n1 ZINC000134770603 342884024 /nfs/dbraw/zinc/88/40/24/342884024.db2.gz RHJFBCDBIFCAQX-WDSKDSINSA-N 0 0 200.263 0.823 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@@H]1CCOC1 ZINC000177335590 229498039 /nfs/dbraw/zinc/49/80/39/229498039.db2.gz FLTGTNVUUAGDSV-UWVGGRQHSA-N 0 0 215.293 0.764 10 0 BCAERN CCCCOC[C@@H](O)CNCc1ncn(C)n1 ZINC000232989690 342891391 /nfs/dbraw/zinc/89/13/91/342891391.db2.gz AKRROARWBKZHCN-JTQLQIEISA-N 0 0 242.323 0.082 10 0 BCAERN C[C@H]1C[N@H+](C[C@@](C)(N)C(=O)[O-])C[C@H]1C ZINC000219745785 342902707 /nfs/dbraw/zinc/90/27/07/342902707.db2.gz GPCIBGFJEWCUIB-KHQFGBGNSA-N 0 0 200.282 0.376 10 0 BCAERN O=S1(=O)N[C@H](c2ccccc2)CCO1 ZINC000015974664 342903908 /nfs/dbraw/zinc/90/39/08/342903908.db2.gz YMVPKYHXHOLFOW-VIFPVBQESA-N 0 0 213.258 0.982 10 0 BCAERN CCOC(=O)c1ccc(C(=O)C(=O)OC)o1 ZINC000309189091 342904464 /nfs/dbraw/zinc/90/44/64/342904464.db2.gz MDCHUSAQRPISNQ-UHFFFAOYSA-N 0 0 226.184 0.812 10 0 BCAERN CS(=O)(=O)c1ncc(OC(F)F)cn1 ZINC000116495445 342927636 /nfs/dbraw/zinc/92/76/36/342927636.db2.gz JWGVYJBAFIWHFM-UHFFFAOYSA-N 0 0 224.188 0.482 10 0 BCAERN COC(=O)[C@H]1CN(C[C@@H]2CCCO2)CCC1=O ZINC000058447812 398324735 /nfs/dbraw/zinc/32/47/35/398324735.db2.gz UUNZXGQVKWNLRC-UWVGGRQHSA-N 0 0 241.287 0.229 10 0 BCAERN O=C1CN(CC=C(Cl)Cl)CC(=O)N1 ZINC000407319793 342920416 /nfs/dbraw/zinc/92/04/16/342920416.db2.gz VPXAGZXTUFDZDO-UHFFFAOYSA-N 0 0 223.059 0.264 10 0 BCAERN CN=C1NC(=O)[C@](C)(c2nccs2)N1 ZINC000133479635 398325374 /nfs/dbraw/zinc/32/53/74/398325374.db2.gz XIJDOHFZQHBZNS-MRVPVSSYSA-N 0 0 210.262 0.064 10 0 BCAERN C[C@H](C(N)=O)N1CCC(Nc2cccnn2)CC1 ZINC000105804418 398325384 /nfs/dbraw/zinc/32/53/84/398325384.db2.gz GBIHFWIPSCCPPU-SECBINFHSA-N 0 0 249.318 0.227 10 0 BCAERN C[C@@H]1NCC(=O)N1C[C@H]1CCSC1 ZINC000228630261 398325380 /nfs/dbraw/zinc/32/53/80/398325380.db2.gz IBSVYMQPDCMPNT-HTQZYQBOSA-N 0 0 200.307 0.517 10 0 BCAERN NNc1ccc(C(=O)NCc2ccccc2)nn1 ZINC000051092344 346879105 /nfs/dbraw/zinc/87/91/05/346879105.db2.gz PSJWOIPFKSRTIC-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN O=C1CCC[C@H]1N1CCN(C2CC2)CC1 ZINC000042490775 362003573 /nfs/dbraw/zinc/00/35/73/362003573.db2.gz CESYGTSGBZLZGG-LLVKDONJSA-N 0 0 208.305 0.888 10 0 BCAERN CC[C@H](C)[C@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000011765535 398338352 /nfs/dbraw/zinc/33/83/52/398338352.db2.gz TYUWIRBELMHINF-CIUDSAMLSA-N 0 0 249.332 0.262 10 0 BCAERN O=c1[n-]c(C[NH2+][C@@H]2CCC[C@H]3C[C@H]32)n[nH]1 ZINC000392422005 398330879 /nfs/dbraw/zinc/33/08/79/398330879.db2.gz QOTYLDMSLGJLRD-XLPZGREQSA-N 0 0 208.265 0.789 10 0 BCAERN CC(C)(C)OC(=O)NCCCCNN ZINC000019171674 342943337 /nfs/dbraw/zinc/94/33/37/342943337.db2.gz ZXYUEZAHDSTLIG-UHFFFAOYSA-N 0 0 203.286 0.755 10 0 BCAERN CCSC(SCC)[C@@H](O)[C@H](O)[C@@H](C)O ZINC000034156838 398343214 /nfs/dbraw/zinc/34/32/14/398343214.db2.gz PUQKDKJIUFBMCX-PRJMDXOYSA-N 0 0 240.390 0.921 10 0 BCAERN CO[C@]1(CN2CCC(=O)CC2)CCOC1 ZINC000159213029 349699034 /nfs/dbraw/zinc/69/90/34/349699034.db2.gz XPARPVOQOLIXFF-NSHDSACASA-N 0 0 213.277 0.457 10 0 BCAERN CN(C)c1ccnc(N(C)Cc2nccn2C)n1 ZINC000301934897 187206733 /nfs/dbraw/zinc/20/67/33/187206733.db2.gz QPUIIMHDQWCUFT-UHFFFAOYSA-N 0 0 246.318 0.913 10 0 BCAERN Cn1ccnc(I)c1=O ZINC000167717755 346904455 /nfs/dbraw/zinc/90/44/55/346904455.db2.gz JWBAIKDQIRUJQQ-UHFFFAOYSA-N 0 0 236.012 0.385 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cncc(-n2cncn2)n1 ZINC000309820598 343020912 /nfs/dbraw/zinc/02/09/12/343020912.db2.gz WFDRHKPCTZEKCY-SFYZADRCSA-N 0 0 216.248 0.878 10 0 BCAERN O=C([C@@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 ZINC000043299749 343041175 /nfs/dbraw/zinc/04/11/75/343041175.db2.gz ONGYJZWRFZQWSI-SFYZADRCSA-N 0 0 218.274 0.027 10 0 BCAERN Cc1cc(=O)[nH]n1-c1ccc(O)cc1N ZINC000021983120 343031960 /nfs/dbraw/zinc/03/19/60/343031960.db2.gz ZQAZOVWITVCJFZ-UHFFFAOYSA-N 0 0 205.217 0.762 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCO[C@@H]1O ZINC000021997090 343032602 /nfs/dbraw/zinc/03/26/02/343032602.db2.gz LHNLDAFOFNSNNF-BQBZGAKWSA-N 0 0 203.238 0.618 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CCO[C@H]1O ZINC000021997093 343032758 /nfs/dbraw/zinc/03/27/58/343032758.db2.gz LHNLDAFOFNSNNF-RNFRBKRXSA-N 0 0 203.238 0.618 10 0 BCAERN NNc1nnc2c3ccccc3cnn12 ZINC000022060253 343037385 /nfs/dbraw/zinc/03/73/85/343037385.db2.gz XLOSGDFHNWDFLU-UHFFFAOYSA-N 0 0 200.205 0.563 10 0 in-vitro BCAERN C[C@H](O)C1CCN(C(=O)c2ccc(N)cn2)CC1 ZINC000235539779 343048068 /nfs/dbraw/zinc/04/80/68/343048068.db2.gz FPRCGHLWKPPIIG-VIFPVBQESA-N 0 0 249.314 0.897 10 0 BCAERN CC(C)N(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000122136480 187224756 /nfs/dbraw/zinc/22/47/56/187224756.db2.gz KVOFSHILCPSVCZ-JTQLQIEISA-N 0 0 229.324 0.367 10 0 BCAERN CCOC(C)(C)C(=O)N[C@@H](CC)C(N)=O ZINC000384156115 343056311 /nfs/dbraw/zinc/05/63/11/343056311.db2.gz UUMUOUHUVCCQKB-ZETCQYMHSA-N 0 0 216.281 0.182 10 0 BCAERN CC(C)C(=O)CC(=O)N1CCC(O)CC1 ZINC000118835493 343057819 /nfs/dbraw/zinc/05/78/19/343057819.db2.gz RCKRDPVVOBCVHD-UHFFFAOYSA-N 0 0 213.277 0.585 10 0 BCAERN CSC[C@H](C)Nc1cncc(=NN)[nH]1 ZINC000128345990 346923610 /nfs/dbraw/zinc/92/36/10/346923610.db2.gz SMWKNZCYTNDOLP-LURJTMIESA-N 0 0 213.310 0.926 10 0 BCAERN NN1CCN(C(=O)OCc2ccccc2)CC1=O ZINC000144299558 362018223 /nfs/dbraw/zinc/01/82/23/362018223.db2.gz WYZYRTUVQQFDRY-UHFFFAOYSA-N 0 0 249.270 0.341 10 0 BCAERN C[C@@H](NC(=O)[C@@H](C)C(N)=O)c1ccccc1 ZINC000584880709 343081135 /nfs/dbraw/zinc/08/11/35/343081135.db2.gz MSSUZRHEQIPHRC-DTWKUNHWSA-N 0 0 220.272 0.985 10 0 BCAERN CNc1cnn(C)c(=O)c1-c1cccnc1 ZINC000584880671 343081204 /nfs/dbraw/zinc/08/12/04/343081204.db2.gz LJQLAMAJUXWLBF-UHFFFAOYSA-N 0 0 216.244 0.884 10 0 BCAERN [NH3+]Cc1ccc([C@@H]2CNC(=O)[C@@H](C(=O)[O-])C2)cc1 ZINC000584880656 343081237 /nfs/dbraw/zinc/08/12/37/343081237.db2.gz AAXMGPWQGYMLLC-QWRGUYRKSA-N 0 0 248.282 0.450 10 0 BCAERN C[NH2+]C[C@@H](O)CC1(C(=O)[O-])CCCC1 ZINC000584880746 343081660 /nfs/dbraw/zinc/08/16/60/343081660.db2.gz IFAUAZSDAVNPNJ-QMMMGPOBSA-N 0 0 201.266 0.602 10 0 BCAERN [NH3+]Cc1cccc([C@@H]2CNC(=O)[C@H](C(=O)[O-])C2)c1 ZINC000584881657 343082854 /nfs/dbraw/zinc/08/28/54/343082854.db2.gz ZHIBJBNVLHBTPN-WDEREUQCSA-N 0 0 248.282 0.450 10 0 BCAERN Nc1ncnc(N2CCCSCC2)n1 ZINC000306669494 362032320 /nfs/dbraw/zinc/03/23/20/362032320.db2.gz LDLCPFKXMIFQHR-UHFFFAOYSA-N 0 0 211.294 0.397 10 0 BCAERN [NH3+][C@@H](CC(=O)[O-])C(=O)NC1Cc2ccccc2C1 ZINC000236293271 343089033 /nfs/dbraw/zinc/08/90/33/343089033.db2.gz AJEFORNRGDLREI-NSHDSACASA-N 0 0 248.282 0.072 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]([NH3+])C[C@H](C(=O)[O-])C1 ZINC000076688347 343074527 /nfs/dbraw/zinc/07/45/27/343074527.db2.gz COUSEPKMLOODLP-YUMQZZPRSA-N 0 0 244.291 0.655 10 0 BCAERN O=C1CCc2nc(=O)[nH]c(C(F)(F)F)c2C1 ZINC000043464265 343077524 /nfs/dbraw/zinc/07/75/24/343077524.db2.gz HRFCMHNMHGZQTA-UHFFFAOYSA-N 0 0 232.161 0.847 10 0 BCAERN Cn1ncc2c1ncnc2N[C@@H]1CCC[C@@H]1O ZINC000265594253 187235258 /nfs/dbraw/zinc/23/52/58/187235258.db2.gz QGZXVVMEZUPWFC-BDAKNGLRSA-N 0 0 233.275 0.689 10 0 BCAERN CC(=O)N1c2ccccc2[C@@](C)(O)[C@@]1(C)O ZINC000255971835 187233731 /nfs/dbraw/zinc/23/37/31/187233731.db2.gz FKTCLCYHLZFOJL-VXGBXAGGSA-N 0 0 221.256 0.969 10 0 BCAERN CCCCNC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393292453 259352996 /nfs/dbraw/zinc/35/29/96/259352996.db2.gz AUMOKYNBRMGXBO-RKDXNWHRSA-N 0 0 227.308 0.753 10 0 BCAERN CCCN(CCC(=O)NCC)CC(=O)OCC ZINC000049947328 136271831 /nfs/dbraw/zinc/27/18/31/136271831.db2.gz VGFLTFJVIDRXIJ-UHFFFAOYSA-N 0 0 244.335 0.788 10 0 BCAERN CNC(=O)CNC(=O)N[C@H]1COc2ccccc21 ZINC000058577061 136271923 /nfs/dbraw/zinc/27/19/23/136271923.db2.gz AECYREPLGGIXMR-VIFPVBQESA-N 0 0 249.270 0.165 10 0 BCAERN OC[C@H]1O[C@H](OCc2ccccc2)C[C@@H]1O ZINC000014962985 343136458 /nfs/dbraw/zinc/13/64/58/343136458.db2.gz VRCMMOBWQOWSGG-TUAOUCFPSA-N 0 0 224.256 0.671 10 0 BCAERN COC(=O)[C@@H](O)Cc1ccc(OC)c(OC)c1 ZINC000033468892 343141874 /nfs/dbraw/zinc/14/18/74/343141874.db2.gz UNANLNXLVVFIDK-VIFPVBQESA-N 0 0 240.255 0.780 10 0 BCAERN Nc1nc2c(c(Cl)n1)[C@H](CO)CN2 ZINC000165561408 343177900 /nfs/dbraw/zinc/17/79/00/343177900.db2.gz AUXXUBFWDQZPBF-VKHMYHEASA-N 0 0 200.629 0.214 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000127511120 343178571 /nfs/dbraw/zinc/17/85/71/343178571.db2.gz PJEGAHJCXJKAQJ-KWQFWETISA-N 0 0 228.292 0.450 10 0 BCAERN CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1O[C@@H]1C ZINC000004933722 187241601 /nfs/dbraw/zinc/24/16/01/187241601.db2.gz SPKNARKFCOPTSY-PXMQNUKVSA-N 0 0 212.201 0.187 10 0 in-man BCAERN Cc1nn(Cc2ccn(C)n2)c(C)c1N ZINC000123836730 343165764 /nfs/dbraw/zinc/16/57/64/343165764.db2.gz MBXVLKCQFTYULV-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CCN1C(=O)[C@H]2CSCCN2C1=O ZINC000126597060 343170705 /nfs/dbraw/zinc/17/07/05/343170705.db2.gz NLVSZJLVFMMSLO-ZCFIWIBFSA-N 0 0 200.263 0.386 10 0 BCAERN COC1CCN(c2nccc(N)n2)CC1 ZINC000163399690 343206869 /nfs/dbraw/zinc/20/68/69/343206869.db2.gz NYQXBWARBXKSCN-UHFFFAOYSA-N 0 0 208.265 0.674 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc(N)cc1 ZINC000035598985 187248410 /nfs/dbraw/zinc/24/84/10/187248410.db2.gz OAZMYUNFCLPTOM-UHFFFAOYSA-N 0 0 208.261 0.770 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1cc(N)cn1 ZINC000035321170 187248765 /nfs/dbraw/zinc/24/87/65/187248765.db2.gz JWMJUCBIAGOBAP-QMMMGPOBSA-N 0 0 210.281 0.626 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@@H](C(C)C)CN1 ZINC000132405172 343221301 /nfs/dbraw/zinc/22/13/01/343221301.db2.gz IIGJVFSRXWWJCI-RKDXNWHRSA-N 0 0 205.323 0.808 10 0 BCAERN C[NH2+]Cc1ccc(S(=O)(=O)[O-])c(N)c1 ZINC000002243093 187245412 /nfs/dbraw/zinc/24/54/12/187245412.db2.gz RCSKWERUNIWHAD-UHFFFAOYSA-N 0 0 216.262 0.235 10 0 BCAERN CCNc1ncc(C(=O)OCC)c(=O)[nH]1 ZINC000238259531 343252541 /nfs/dbraw/zinc/25/25/41/343252541.db2.gz TZNUQPGWJQWQGN-UHFFFAOYSA-N 0 0 211.221 0.791 10 0 BCAERN O=C(C1=NNC(=O)CC1)N1CCCCCC1 ZINC000035128090 343285735 /nfs/dbraw/zinc/28/57/35/343285735.db2.gz JVWGSMPQVWVVSO-UHFFFAOYSA-N 0 0 223.276 0.655 10 0 BCAERN [NH3+][C@@H](C(=O)NCCCO)c1ccccc1 ZINC000037468691 187252282 /nfs/dbraw/zinc/25/22/82/187252282.db2.gz MOIQMPJOWPOVIN-SNVBAGLBSA-N 0 0 208.261 0.185 10 0 BCAERN C=CC(=O)OCCOCCOCCOC ZINC000033506723 343256317 /nfs/dbraw/zinc/25/63/17/343256317.db2.gz NMLCFUMBGQIRJX-UHFFFAOYSA-N 0 0 218.249 0.395 10 0 BCAERN CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)NC(=O)[C@@H]12 ZINC000238420308 343257121 /nfs/dbraw/zinc/25/71/21/343257121.db2.gz AVEUUBJOUHKJEX-SDCKUUTBSA-N 0 0 207.229 0.240 10 0 BCAERN COC(=O)C1=C[C@H]2OC(C)(C)O[C@H]2[C@H](O)C1 ZINC000034062561 343263880 /nfs/dbraw/zinc/26/38/80/343263880.db2.gz BPQMQIJLKGETOF-HLTSFMKQSA-N 0 0 228.244 0.371 10 0 BCAERN CC(C)(C)OC(=O)C[C@@H]([NH3+])CC(=O)[O-] ZINC000034212909 343266500 /nfs/dbraw/zinc/26/65/00/343266500.db2.gz AHBISXSASJMHLS-LURJTMIESA-N 0 0 203.238 0.520 10 0 BCAERN CCc1ccnc2c(-c3nn[nH]n3)cnn21 ZINC000034820047 343278934 /nfs/dbraw/zinc/27/89/34/343278934.db2.gz IYKAQIZJHGUAKK-UHFFFAOYSA-N 0 0 215.220 0.472 10 0 BCAERN CN(CCCNC(=S)NN)c1ccccc1 ZINC000034940177 343281280 /nfs/dbraw/zinc/28/12/80/343281280.db2.gz NSZYYBWXRIRYIL-UHFFFAOYSA-N 0 0 238.360 0.851 10 0 BCAERN NNS(=O)(=O)c1ccc(F)cc1F ZINC000036905539 343327507 /nfs/dbraw/zinc/32/75/07/343327507.db2.gz JSIWAGUDXKSJNN-UHFFFAOYSA-N 0 0 208.189 0.117 10 0 BCAERN COC(=O)[C@@H](O)[C@H](O)Cc1ccccc1 ZINC000217611304 343305799 /nfs/dbraw/zinc/30/57/99/343305799.db2.gz BEXDBUWRCUWNIK-ZJUUUORDSA-N 0 0 210.229 0.124 10 0 BCAERN COCCN(CCOC)c1ccc(N)nc1 ZINC000019952638 187253386 /nfs/dbraw/zinc/25/33/86/187253386.db2.gz PANCRMKVNSSAHB-UHFFFAOYSA-N 0 0 225.292 0.763 10 0 BCAERN CCOC(=O)CCC(=O)N(CCO)C1CC1 ZINC000036130667 343310388 /nfs/dbraw/zinc/31/03/88/343310388.db2.gz PSSREQBTBPPHNL-UHFFFAOYSA-N 0 0 229.276 0.313 10 0 BCAERN c1cnc(C2=NO[C@@H]3NCCCC=C23)cn1 ZINC000038805243 343379459 /nfs/dbraw/zinc/37/94/59/343379459.db2.gz WZNCNVTZCNUUQD-NSHDSACASA-N 0 0 216.244 0.847 10 0 BCAERN COc1cc(N)c2c(c1)O[C@@H](CO)CO2 ZINC000147213452 343351790 /nfs/dbraw/zinc/35/17/90/343351790.db2.gz BLXGZLCJCCKJLO-ZETCQYMHSA-N 0 0 211.217 0.410 10 0 BCAERN CCOC(=O)C1=NN(C)[C@@H]2C(=O)CCC[C@H]12 ZINC000309381358 343351948 /nfs/dbraw/zinc/35/19/48/343351948.db2.gz YLLHTYWDOLAQHK-XCBNKYQSSA-N 0 0 224.260 0.589 10 0 BCAERN COCCN(CCOC)c1c(N)c(C)nn1C ZINC000036197856 187258919 /nfs/dbraw/zinc/25/89/19/187258919.db2.gz HWOWXMQZTZGGTI-UHFFFAOYSA-N 0 0 242.323 0.410 10 0 BCAERN CC(C)N(CCO)C(=O)CNC(=O)C(C)(C)C ZINC000036793352 187259276 /nfs/dbraw/zinc/25/92/76/187259276.db2.gz XLFCSHYRWCKQSJ-UHFFFAOYSA-N 0 0 244.335 0.378 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@@H](N)C1=O ZINC000013356710 362177997 /nfs/dbraw/zinc/17/79/97/362177997.db2.gz NQGHDCYUNMFGRR-SSDOTTSWSA-N 0 0 214.265 0.871 10 0 BCAERN CON1C[C@H](NC(=O)OC(C)(C)C)C1=O ZINC000038974901 343380814 /nfs/dbraw/zinc/38/08/14/343380814.db2.gz GGRWORKUCQDSSR-LURJTMIESA-N 0 0 216.237 0.283 10 0 BCAERN CC[C@H]1Nc2nccnc2C2=NCCN21 ZINC000039100839 343383841 /nfs/dbraw/zinc/38/38/41/343383841.db2.gz QEBTXDCMBSUYNC-ZETCQYMHSA-N 0 0 203.249 0.700 10 0 BCAERN COC(=O)c1ccccc1NS(N)(=O)=O ZINC000039121679 343385914 /nfs/dbraw/zinc/38/59/14/343385914.db2.gz WSZJADHVJOBSJL-UHFFFAOYSA-N 0 0 230.245 0.089 10 0 BCAERN Cc1ccc(OS(N)(=O)=O)cc1C ZINC000219926012 343392194 /nfs/dbraw/zinc/39/21/94/343392194.db2.gz CYRWCUJAKIBNCI-UHFFFAOYSA-N 0 0 201.247 0.886 10 0 BCAERN CC[C@@H](C(=O)OC)N(C)C[C@H]1CN(C)CCO1 ZINC000609261629 343396465 /nfs/dbraw/zinc/39/64/65/343396465.db2.gz TUQGOKCLVHTFGY-MNOVXSKESA-N 0 0 244.335 0.200 10 0 BCAERN CCOC(=O)[C@H](C)N(C)C[C@H]1CN(C)CCO1 ZINC000609261601 343396496 /nfs/dbraw/zinc/39/64/96/343396496.db2.gz RODYSBLVOQQJBV-WDEREUQCSA-N 0 0 244.335 0.200 10 0 BCAERN O=C(CCCCO)N[C@H]1CCCC[C@H]1CO ZINC000231624608 488216085 /nfs/dbraw/zinc/21/60/85/488216085.db2.gz YZLFSYVDQYELAP-QWRGUYRKSA-N 0 0 229.320 0.816 10 0 BCAERN [NH3+][C@@H](c1nnn[n-]1)c1ccc(F)c(F)c1 ZINC000040397061 343401963 /nfs/dbraw/zinc/40/19/63/343401963.db2.gz ZGXDCVWQTUZRCJ-SSDOTTSWSA-N 0 0 211.175 0.526 10 0 BCAERN O=C([C@H]1CCC(=O)NC1)N1C[C@@H]2CCC[C@H]21 ZINC000349374079 136343718 /nfs/dbraw/zinc/34/37/18/136343718.db2.gz YCRSGZWRFJNCSI-LPEHRKFASA-N 0 0 222.288 0.524 10 0 BCAERN Cc1c(S(N)(=O)=O)cnn1CC(C)C ZINC000042356205 343434999 /nfs/dbraw/zinc/43/49/99/343434999.db2.gz SJOUDPIMVFAXHJ-UHFFFAOYSA-N 0 0 217.294 0.495 10 0 BCAERN CN(CCOCC1CC1)Cc1noc(CN)n1 ZINC000261542279 136374423 /nfs/dbraw/zinc/37/44/23/136374423.db2.gz OPDQYRJHXLIDLL-UHFFFAOYSA-N 0 0 240.307 0.387 10 0 BCAERN Cc1nnc(NC[C@H]2CN(C)CCO2)s1 ZINC000083119570 343473499 /nfs/dbraw/zinc/47/34/99/343473499.db2.gz SDEWCXIVILMYNY-QMMMGPOBSA-N 0 0 228.321 0.589 10 0 BCAERN Cc1nnc(NC[C@@H]2CN(C)CCO2)s1 ZINC000083119569 343473624 /nfs/dbraw/zinc/47/36/24/343473624.db2.gz SDEWCXIVILMYNY-MRVPVSSYSA-N 0 0 228.321 0.589 10 0 BCAERN CCCCS(=O)(=O)NCC(=O)C(C)C ZINC000083154101 343477743 /nfs/dbraw/zinc/47/77/43/343477743.db2.gz VKECWSFZZBVNHF-UHFFFAOYSA-N 0 0 221.322 0.931 10 0 BCAERN COCCN(C)[C@@H]1Cc2ccc(N)cc2NC1=O ZINC000203048389 343495590 /nfs/dbraw/zinc/49/55/90/343495590.db2.gz DRDRTJYAYPZUCB-GFCCVEGCSA-N 0 0 249.314 0.710 10 0 BCAERN Nc1c2c(ncc1Br)NC(=O)C2 ZINC000044712671 343512525 /nfs/dbraw/zinc/51/25/25/343512525.db2.gz IGOKNBDDOZKBIM-UHFFFAOYSA-N 0 0 228.049 0.921 10 0 BCAERN CC(=O)N[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000616642623 343530253 /nfs/dbraw/zinc/53/02/53/343530253.db2.gz CELUQUWVEQVXRG-ZDUSSCGKSA-N 0 0 234.299 0.981 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1C(=O)OC ZINC000616645733 343530569 /nfs/dbraw/zinc/53/05/69/343530569.db2.gz AWKMQCGHQDHZLS-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cc[nH]n1 ZINC000616646023 343530651 /nfs/dbraw/zinc/53/06/51/343530651.db2.gz NABSQWKMIRQJCP-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN CC(C)[C@@H]1CCN(S(C)(=O)=O)CCO1 ZINC000616666173 343533812 /nfs/dbraw/zinc/53/38/12/343533812.db2.gz HHRZXZNBJDRXKC-VIFPVBQESA-N 0 0 221.322 0.693 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cn[nH]n2)C1 ZINC000616678272 343535993 /nfs/dbraw/zinc/53/59/93/343535993.db2.gz WNZPIUIBWYEWRO-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN CON(C)C(=O)c1n[nH]c2ccc(N)cc21 ZINC000048278396 343575154 /nfs/dbraw/zinc/57/51/54/343575154.db2.gz FPLXAGSGLZVEPR-UHFFFAOYSA-N 0 0 220.232 0.779 10 0 BCAERN C[Si](CCO)(CCO)c1ccccc1 ZINC000204025431 343556513 /nfs/dbraw/zinc/55/65/13/343556513.db2.gz YPHSXTCITVSFAB-UHFFFAOYSA-N 0 0 210.349 0.957 10 0 BCAERN CC(=O)N1CCC[N@@H+]([C@H](C(=O)[O-])C(C)C)CC1 ZINC000042680360 187266485 /nfs/dbraw/zinc/26/64/85/187266485.db2.gz ZQNSBJYVEDHPFK-NSHDSACASA-N 0 0 242.319 0.650 10 0 BCAERN COCC(=O)Nc1nccc(Cl)n1 ZINC000234588158 343604380 /nfs/dbraw/zinc/60/43/80/343604380.db2.gz DKLRJSXXJFDPBG-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN [NH3+][C@H]1CCN(Cc2ccc(F)cc2)C1=O ZINC000049647851 343604784 /nfs/dbraw/zinc/60/47/84/343604784.db2.gz OUTSOAHIPGLFEW-JTQLQIEISA-N 0 0 208.236 0.885 10 0 BCAERN Cn1ncnc1I ZINC000038886757 343612235 /nfs/dbraw/zinc/61/22/35/343612235.db2.gz MFFIAJUUPZCTKT-UHFFFAOYSA-N 0 0 208.990 0.420 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](O)C1 ZINC000225790377 259367633 /nfs/dbraw/zinc/36/76/33/259367633.db2.gz WSIKSEPNQYTKSN-BBBLOLIVSA-N 0 0 213.277 0.395 10 0 BCAERN CO[C@@H]1NC(=O)NC(=O)[C@@]1(F)C(F)(F)F ZINC000169579868 343625857 /nfs/dbraw/zinc/62/58/57/343625857.db2.gz ZZHCNOKIZJSCPS-UCORVYFPSA-N 0 0 230.117 0.069 10 0 BCAERN C[C@@H]1CC[C@H]([C@H]2CCNc3nc(N)nn32)O1 ZINC000300031771 537801590 /nfs/dbraw/zinc/80/15/90/537801590.db2.gz UIAWHERDHCJJDD-BWZBUEFSSA-N 0 0 223.280 0.785 10 0 BCAERN COC(=O)c1nnc([C@@]2(C)CCCO2)o1 ZINC000165551102 343691130 /nfs/dbraw/zinc/69/11/30/343691130.db2.gz TXCHYMJQMPGFIN-SECBINFHSA-N 0 0 212.205 0.882 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@H](CO)C2)O1 ZINC000088141884 343708995 /nfs/dbraw/zinc/70/89/95/343708995.db2.gz LTSSKQWZUIOMJG-UTLUCORTSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(CCO)C2CC2)O1 ZINC000088141839 343709110 /nfs/dbraw/zinc/70/91/10/343709110.db2.gz YQMLMXDOZWWGBL-WCBMZHEXSA-N 0 0 213.277 0.537 10 0 BCAERN CN(C)NS(=O)(=O)c1ccccc1F ZINC000214939693 349837599 /nfs/dbraw/zinc/83/75/99/349837599.db2.gz CYZLLJCVCRLSRQ-UHFFFAOYSA-N 0 0 218.253 0.581 10 0 BCAERN CCCN(CCO)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000088141874 343709146 /nfs/dbraw/zinc/70/91/46/343709146.db2.gz HXEZBMTZVGYVBT-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN CC(=O)N1CC[NH+]([C@H](C)CCC(=O)[O-])CC1 ZINC000084535087 187269407 /nfs/dbraw/zinc/26/94/07/187269407.db2.gz GOOPWSTUFYBDCM-SECBINFHSA-N 0 0 228.292 0.404 10 0 BCAERN NNc1snnc1CN1CCSCC1 ZINC000051146497 346955367 /nfs/dbraw/zinc/95/53/67/346955367.db2.gz ABAZPLWOKWFLPU-UHFFFAOYSA-N 0 0 231.350 0.373 10 0 BCAERN Cc1cnn(Cc2nnsc2NN)c1 ZINC000051147887 346955441 /nfs/dbraw/zinc/95/54/41/346955441.db2.gz MLLXMASTIKENPD-UHFFFAOYSA-N 0 0 210.266 0.377 10 0 BCAERN CC(C)[C@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093284 343704778 /nfs/dbraw/zinc/70/47/78/343704778.db2.gz XJWQXBGYNPEXSM-UWVGGRQHSA-N 0 0 215.293 0.498 10 0 BCAERN CCC(C)(C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093250 343705010 /nfs/dbraw/zinc/70/50/10/343705010.db2.gz OHHGEBYEUOFDBK-SECBINFHSA-N 0 0 215.293 0.642 10 0 BCAERN CCOC(=O)[C@@H](C)NS(=O)(=O)c1cc[nH]c1 ZINC000049499739 187269946 /nfs/dbraw/zinc/26/99/46/187269946.db2.gz SJTUWUJZPTZJNT-SSDOTTSWSA-N 0 0 246.288 0.245 10 0 BCAERN COC(OC)[C@H]1CCNc2nc(C)nn21 ZINC000300024528 537802559 /nfs/dbraw/zinc/80/25/59/537802559.db2.gz GDEGVZJLVCDEKI-SSDOTTSWSA-N 0 0 212.253 0.562 10 0 BCAERN NC(=S)CNC(=O)c1cscn1 ZINC000062357426 343739384 /nfs/dbraw/zinc/73/93/84/343739384.db2.gz JLSXVBAFFSOPRM-UHFFFAOYSA-N 0 0 201.276 0.159 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@@H](CO)SC ZINC000126098339 343741899 /nfs/dbraw/zinc/74/18/99/343741899.db2.gz HMTUBFYIJYZPGM-XHNCKOQMSA-N 0 0 235.349 0.498 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc2[nH]c(=O)oc2c1 ZINC000084046463 343711399 /nfs/dbraw/zinc/71/13/99/343711399.db2.gz NFNWMMCXNAFPOT-SSDOTTSWSA-N 0 0 236.227 0.164 10 0 BCAERN COC(=O)c1nnc([C@@H]2OCC[C@@H]2C)o1 ZINC000165556865 343718349 /nfs/dbraw/zinc/71/83/49/343718349.db2.gz JELPLPSZGKUXAT-NTSWFWBYSA-N 0 0 212.205 0.954 10 0 BCAERN CC(C)NC(=O)N1CC[C@@H](CCO)C1 ZINC000089099740 343744849 /nfs/dbraw/zinc/74/48/49/343744849.db2.gz AVKWCGCGQHUKGG-VIFPVBQESA-N 0 0 200.282 0.809 10 0 BCAERN CC(=O)NCCn1cnc2cc(N)ccc21 ZINC000052852844 187271358 /nfs/dbraw/zinc/27/13/58/187271358.db2.gz SRUWKLOLOKKWHO-UHFFFAOYSA-N 0 0 218.260 0.755 10 0 BCAERN CC(C)C[C@H](C)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055167495 187271790 /nfs/dbraw/zinc/27/17/90/187271790.db2.gz DHFUPOPAZCGRFS-ZETCQYMHSA-N 0 0 225.296 0.894 10 0 BCAERN C(NN1CCOCC1)[C@H]1CCCCO1 ZINC000215110974 349858041 /nfs/dbraw/zinc/85/80/41/349858041.db2.gz MIVNJCIVQJHHKO-SNVBAGLBSA-N 0 0 200.282 0.392 10 0 BCAERN CC(C)N(CC1CC1)C(=O)c1nonc1N ZINC000054432444 187272599 /nfs/dbraw/zinc/27/25/99/187272599.db2.gz UOMORIQIJHADEI-UHFFFAOYSA-N 0 0 224.264 0.912 10 0 BCAERN NN[C@H](c1csnn1)c1cccnc1 ZINC000128376763 346975416 /nfs/dbraw/zinc/97/54/16/346975416.db2.gz MVTYOBYFSDHHHW-QMMMGPOBSA-N 0 0 207.262 0.486 10 0 BCAERN Cn1cnn(CC[C@H]2CCCC2=O)c1=O ZINC000128379993 346976182 /nfs/dbraw/zinc/97/61/82/346976182.db2.gz OYDIFVPFVQGAGC-MRVPVSSYSA-N 0 0 209.249 0.341 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)N[C@@H]1CCC[N@@H+](C)C1 ZINC000071165624 187275429 /nfs/dbraw/zinc/27/54/29/187275429.db2.gz OGBFWJXKBHMLQF-HSTULFTRSA-N 0 0 240.303 0.618 10 0 BCAERN CC(C)N(C)C(=O)CN1CCC[NH2+][C@H](C)C1=O ZINC000063215183 187274117 /nfs/dbraw/zinc/27/41/17/187274117.db2.gz HMNVYWABLXLMII-SNVBAGLBSA-N 0 0 241.335 0.064 10 0 BCAERN CC(C)(C)[C@H]([NH3+])C(=O)NC[C@@H]1CCOC1 ZINC000040464124 187276287 /nfs/dbraw/zinc/27/62/87/187276287.db2.gz NXUMMYWIUSNPKF-DTWKUNHWSA-N 0 0 214.309 0.513 10 0 BCAERN CC[NH+](CC)Cc1nc(C(=O)[O-])cc(=O)[nH]1 ZINC000328331525 537829586 /nfs/dbraw/zinc/82/95/86/537829586.db2.gz HSLAKNYTYNDPIQ-UHFFFAOYSA-N 0 0 225.248 0.722 10 0 BCAERN C[C@@H](O)c1c(Br)nnn1C ZINC000235232402 343870923 /nfs/dbraw/zinc/87/09/23/343870923.db2.gz OWOSFVKQHYFCLB-GSVOUGTGSA-N 0 0 206.043 0.631 10 0 BCAERN CCN(CC)C(=O)Cn1cc(Cl)c(N)n1 ZINC000069759654 537832684 /nfs/dbraw/zinc/83/26/84/537832684.db2.gz MRTPMVOCPIXQFA-UHFFFAOYSA-N 0 0 230.699 0.987 10 0 BCAERN COC(=O)CCn1cc(Cl)c(N)n1 ZINC000069759821 537832948 /nfs/dbraw/zinc/83/29/48/537832948.db2.gz CZFCVSBFNUWKHO-UHFFFAOYSA-N 0 0 203.629 0.682 10 0 BCAERN Nc1nn([C@H]2CCCCNC2=O)cc1Cl ZINC000069759609 537833038 /nfs/dbraw/zinc/83/30/38/537833038.db2.gz LQKMJWQETCYTAW-ZETCQYMHSA-N 0 0 228.683 0.960 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCCS1)C(N)=S ZINC000069982625 343945780 /nfs/dbraw/zinc/94/57/80/343945780.db2.gz ZIZQRWDBVKCFNJ-WDSKDSINSA-N 0 0 218.347 0.673 10 0 BCAERN CCNC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000126493056 343926384 /nfs/dbraw/zinc/92/63/84/343926384.db2.gz DWTZUHSJZRMXFI-SNVBAGLBSA-N 0 0 227.308 0.122 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCOC(C)(C)C1 ZINC000036232777 343973131 /nfs/dbraw/zinc/97/31/31/343973131.db2.gz JGEDIFQJWWCWCG-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H](C[N@@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC000036232786 343973265 /nfs/dbraw/zinc/97/32/65/343973265.db2.gz IHVIZZMZWIOIDL-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN Nc1cnc(NCCO)c(Br)c1 ZINC000036244896 343973429 /nfs/dbraw/zinc/97/34/29/343973429.db2.gz CKQPHWQWTUJFAR-UHFFFAOYSA-N 0 0 232.081 0.831 10 0 BCAERN C[C@H]([NH3+])C(=O)N1[C@@H]2CCC[C@H]2C[C@H]1C(=O)[O-] ZINC000097973781 344042341 /nfs/dbraw/zinc/04/23/41/344042341.db2.gz LFRBCLJVMRACEC-MAUMQABQSA-N 0 0 226.276 0.188 10 0 BCAERN O=C1O[C@H]2O[C@@H](c3ccccc3)O[C@H]2[C@@H]1O ZINC000097974014 344042350 /nfs/dbraw/zinc/04/23/50/344042350.db2.gz MEIDXIAKOPACSF-UUTMEEIUSA-N 0 0 222.196 0.344 10 0 BCAERN C=CC1=C(C(=O)[O-])N2C(=S)[C@@H]([NH3+])[C@H]2SC1 ZINC000097973784 344042426 /nfs/dbraw/zinc/04/24/26/344042426.db2.gz RNQXYYBYWYFNDA-SVGQVSJJSA-N 0 0 242.325 0.554 10 0 BCAERN CC(C)N(C)c1cnc(C(N)=S)cn1 ZINC000070582113 343952993 /nfs/dbraw/zinc/95/29/93/343952993.db2.gz MCYUFPUVTPKSOY-UHFFFAOYSA-N 0 0 210.306 0.955 10 0 BCAERN COCCc1nnc2c(Cl)nccn12 ZINC000070616366 343953606 /nfs/dbraw/zinc/95/36/06/343953606.db2.gz NLTMACXHTRBLQA-UHFFFAOYSA-N 0 0 212.640 0.967 10 0 BCAERN CC(=O)c1csc(CS(C)(=O)=O)n1 ZINC000070848607 343956330 /nfs/dbraw/zinc/95/63/30/343956330.db2.gz LKBGBYNEVOJHRT-UHFFFAOYSA-N 0 0 219.287 0.890 10 0 BCAERN Cn1nccc1Cn1c(=O)[nH][nH]c1=S ZINC000070906150 343957548 /nfs/dbraw/zinc/95/75/48/343957548.db2.gz MLXPMJPIMLKJEA-UHFFFAOYSA-N 0 0 211.250 0.016 10 0 BCAERN c1nnc2n1CCN[C@@H]2c1ccccc1 ZINC000083254186 187284129 /nfs/dbraw/zinc/28/41/29/187284129.db2.gz MIGFZBQTEZYTMF-SNVBAGLBSA-N 0 0 200.245 0.971 10 0 BCAERN CC1(C)C[C@](C[NH3+])(CC(=O)[O-])CCO1 ZINC000083283765 187284697 /nfs/dbraw/zinc/28/46/97/187284697.db2.gz UWTZWNJCYYSTHL-SNVBAGLBSA-N 0 0 201.266 0.995 10 0 BCAERN CC(=O)O[C@H](C)C(=O)Nc1ccn(C)n1 ZINC000138306113 187287082 /nfs/dbraw/zinc/28/70/82/187287082.db2.gz IDHJOSTYYOYVFX-ZCFIWIBFSA-N 0 0 211.221 0.310 10 0 BCAERN C[C@H](C[N@@H+]1CCC[C@@](C)(O)C1)C(=O)[O-] ZINC000157454977 344107687 /nfs/dbraw/zinc/10/76/87/344107687.db2.gz VGCUZMIHWCYUNP-PSASIEDQSA-N 0 0 201.266 0.554 10 0 BCAERN CCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000082995094 133513976 /nfs/dbraw/zinc/51/39/76/133513976.db2.gz KOZPHYBLRZOUHH-RKDXNWHRSA-N 0 0 200.282 0.857 10 0 BCAERN COc1cc(N)c(C)c(S(C)(=O)=O)c1 ZINC000205309551 344087425 /nfs/dbraw/zinc/08/74/25/344087425.db2.gz UISBQYSIHOZVTM-UHFFFAOYSA-N 0 0 215.274 0.989 10 0 BCAERN c1nnc([C@H]2CSCCN2)n1C1CC1 ZINC000126779698 344099764 /nfs/dbraw/zinc/09/97/64/344099764.db2.gz KPKQVAKSBAXUGZ-MRVPVSSYSA-N 0 0 210.306 0.991 10 0 BCAERN CNc1cnc(C(=O)N2CC[C@H]([NH+](C)C)C2)cn1 ZINC000230105446 344127207 /nfs/dbraw/zinc/12/72/07/344127207.db2.gz NIRLPWYEGIXTRK-VIFPVBQESA-N 0 0 249.318 0.294 10 0 BCAERN COCC(=O)Nc1nc(Cl)cc(OC)n1 ZINC000234588084 344154446 /nfs/dbraw/zinc/15/44/46/344154446.db2.gz ARKZEWYPPLKQTN-UHFFFAOYSA-N 0 0 231.639 0.724 10 0 BCAERN COC(=O)c1cnc(-n2ccnc2)cn1 ZINC000234626997 344157427 /nfs/dbraw/zinc/15/74/27/344157427.db2.gz FEPMXTKLFUEXMV-UHFFFAOYSA-N 0 0 204.189 0.449 10 0 BCAERN CC(C)(C)Nc1nc(C(N)=O)ccc1N ZINC000165913953 344212144 /nfs/dbraw/zinc/21/21/44/344212144.db2.gz MCCKFDJZZIMDSU-UHFFFAOYSA-N 0 0 208.265 0.973 10 0 BCAERN CSCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000306502148 344220373 /nfs/dbraw/zinc/22/03/73/344220373.db2.gz CYGZGCOMLYDBPI-JGVFFNPUSA-N 0 0 203.307 0.769 10 0 BCAERN CCc1nc(CN2CCO[C@H](CO)C2)cs1 ZINC000086831520 344223081 /nfs/dbraw/zinc/22/30/81/344223081.db2.gz YZEJENSPSKZTTG-JTQLQIEISA-N 0 0 242.344 0.899 10 0 BCAERN CCc1nc(CN2CCO[C@@H](CO)C2)cs1 ZINC000086831521 344223447 /nfs/dbraw/zinc/22/34/47/344223447.db2.gz YZEJENSPSKZTTG-SNVBAGLBSA-N 0 0 242.344 0.899 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(O)CCC2)O1 ZINC000131639476 344232459 /nfs/dbraw/zinc/23/24/59/344232459.db2.gz XKAFJSBCCFTYGN-BDAKNGLRSA-N 0 0 213.277 0.585 10 0 BCAERN COC(=O)CCC(=O)Nc1ccc(C=O)cn1 ZINC000218882927 344245274 /nfs/dbraw/zinc/24/52/74/344245274.db2.gz PKCWFWSDCPFQCR-UHFFFAOYSA-N 0 0 236.227 0.786 10 0 BCAERN O=C1CCCc2cn(C[C@@H](O)CO)cc21 ZINC000135390895 344247760 /nfs/dbraw/zinc/24/77/60/344247760.db2.gz ACVGTMDRYOQJAP-SECBINFHSA-N 0 0 209.245 0.360 10 0 BCAERN CO[C@@H]1CCN(c2nc(N)ns2)C1 ZINC000234784426 344258011 /nfs/dbraw/zinc/25/80/11/344258011.db2.gz NOSLQULXZIIVPT-RXMQYKEDSA-N 0 0 200.267 0.345 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@H]([C@@H](C)O)C1 ZINC000166017059 344275767 /nfs/dbraw/zinc/27/57/67/344275767.db2.gz JZFPCVUBKNPGHD-BDAKNGLRSA-N 0 0 221.322 0.427 10 0 BCAERN COC(=O)C(=O)N1C[C@@H](C)S[C@@H](C)C1 ZINC000159265334 349906909 /nfs/dbraw/zinc/90/69/09/349906909.db2.gz OMLUGCHDPMVKOD-KNVOCYPGSA-N 0 0 217.290 0.512 10 0 BCAERN NC(=O)c1cc(SC2COC2)ncc1N ZINC000236243977 344327206 /nfs/dbraw/zinc/32/72/06/344327206.db2.gz MLGSSEWFQXDHBP-UHFFFAOYSA-N 0 0 225.273 0.254 10 0 BCAERN NC(=O)[C@H]1CCN(Cc2nnc(Cl)s2)C1 ZINC000236281128 344332904 /nfs/dbraw/zinc/33/29/04/344332904.db2.gz MMYGILWGCGUVOQ-YFKPBYRVSA-N 0 0 246.723 0.499 10 0 BCAERN CSCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000600582815 344303442 /nfs/dbraw/zinc/30/34/42/344303442.db2.gz AWJPVNUVVRHLBI-SFYZADRCSA-N 0 0 219.306 0.006 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)NC(C)C)C1 ZINC000123946812 344430558 /nfs/dbraw/zinc/43/05/58/344430558.db2.gz UPAORELCFWRBDA-JTQLQIEISA-N 0 0 229.324 0.415 10 0 BCAERN COC(=O)c1cc(-c2nn[nH]n2)cc(C)n1 ZINC000142826339 344374967 /nfs/dbraw/zinc/37/49/67/344374967.db2.gz JLMOLSBAVWDCCM-UHFFFAOYSA-N 0 0 219.204 0.357 10 0 BCAERN NS(=O)(=O)c1cc(C=O)c(F)cc1Cl ZINC000143428630 344407595 /nfs/dbraw/zinc/40/75/95/344407595.db2.gz AHTCZPMUJHNDAN-UHFFFAOYSA-N 0 0 237.639 0.939 10 0 BCAERN CO[C@H]1CCCC[C@]12NC(=S)NC2=O ZINC000234886295 344436488 /nfs/dbraw/zinc/43/64/88/344436488.db2.gz KBNPYJLUEIJYJF-RCOVLWMOSA-N 0 0 214.290 0.730 10 0 BCAERN C[C@H](c1nnc(C2CC2)[nH]1)S(C)(=O)=O ZINC000167779685 347051314 /nfs/dbraw/zinc/05/13/14/347051314.db2.gz VJDMHTJLBQRUKF-RXMQYKEDSA-N 0 0 215.278 0.788 10 0 BCAERN C[C@H]([NH3+])CNc1nc[n-]c(=O)c1Br ZINC000166061756 344467821 /nfs/dbraw/zinc/46/78/21/344467821.db2.gz XKNALAWFKDXAAZ-BYPYZUCNSA-N 0 0 247.096 0.292 10 0 BCAERN CNC(=O)CN1CC[C@@H](Oc2cccnc2)C1 ZINC000152397347 344535315 /nfs/dbraw/zinc/53/53/15/344535315.db2.gz QLNBMWDKEYAMEV-LLVKDONJSA-N 0 0 235.287 0.281 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C(N)=S)C1 ZINC000227580040 344540203 /nfs/dbraw/zinc/54/02/03/344540203.db2.gz DXARSTGBAPXMBX-RNFRBKRXSA-N 0 0 216.306 0.458 10 0 BCAERN CCOC(=O)Cc1ccc(C#N)nc1N ZINC000396057655 344590304 /nfs/dbraw/zinc/59/03/04/344590304.db2.gz NKOCFMAXATXSDY-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1cc(N)cnc1C#N ZINC000396064007 344592843 /nfs/dbraw/zinc/59/28/43/344592843.db2.gz ZLENYCRSTWMZAP-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN C[C@@H](C(N)=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000152499421 344581368 /nfs/dbraw/zinc/58/13/68/344581368.db2.gz OTUGKGXSPOPEND-ONGXEEELSA-N 0 0 235.287 0.409 10 0 BCAERN COC(=O)c1c(O)cc(C=O)cc1C#N ZINC000396138199 344614129 /nfs/dbraw/zinc/61/41/29/344614129.db2.gz QXFZIDPKDXLNKO-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1cc(CO)cc(F)c1C#N ZINC000396140701 344615483 /nfs/dbraw/zinc/61/54/83/344615483.db2.gz BJJQGDRNMUVYDU-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN C[C@H](NC(=S)NC1CC1)c1nc[nH]n1 ZINC000230417528 344649493 /nfs/dbraw/zinc/64/94/93/344649493.db2.gz QIRPPEPICCIHQW-YFKPBYRVSA-N 0 0 211.294 0.492 10 0 BCAERN Cn1c(C(=N)NO)ncc1C(F)(F)F ZINC000112955371 344653767 /nfs/dbraw/zinc/65/37/67/344653767.db2.gz WUEFICPTUGDLAI-UHFFFAOYSA-N 0 0 208.143 0.743 10 0 BCAERN C[C@H](CC(N)=S)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000050391114 344681705 /nfs/dbraw/zinc/68/17/05/344681705.db2.gz MRPSTIGZRBCVEF-PBXRRBTRSA-N 0 0 212.274 0.056 10 0 BCAERN COC(=O)c1cn(C)c(Br)n1 ZINC000221103067 344676080 /nfs/dbraw/zinc/67/60/80/344676080.db2.gz CZBOMDFUPCLHHO-UHFFFAOYSA-N 0 0 219.038 0.969 10 0 BCAERN Cc1n[nH]c(=S)n1[C@@H]1CCCNC1=O ZINC000050396783 344682078 /nfs/dbraw/zinc/68/20/78/344682078.db2.gz WGPBRHQKVADJHQ-ZCFIWIBFSA-N 0 0 212.278 0.700 10 0 BCAERN COC(=O)Cc1c(C#N)ccc(CO)c1F ZINC000396146924 344620508 /nfs/dbraw/zinc/62/05/08/344620508.db2.gz DEAAJOOIJOQNIV-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1c(C#N)ccc(N)c1N ZINC000396148161 344621408 /nfs/dbraw/zinc/62/14/08/344621408.db2.gz GPRAPGPMPGUDCM-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)c1cc(F)c(CO)cc1C#N ZINC000396147821 344621518 /nfs/dbraw/zinc/62/15/18/344621518.db2.gz YNGXLHNABYVULZ-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)Cc1cc(CO)c(C#N)cc1F ZINC000396148674 344622616 /nfs/dbraw/zinc/62/26/16/344622616.db2.gz HEXBIFWQHLYPPI-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)c1ccc(N)c(C#N)c1N ZINC000396149266 344622781 /nfs/dbraw/zinc/62/27/81/344622781.db2.gz IACVGAIGFBOLAK-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN CCOC(=O)Cc1c(N)ccc(C#N)c1N ZINC000396150748 344623795 /nfs/dbraw/zinc/62/37/95/344623795.db2.gz KGRJAVOJQBBLDN-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1c(CO)ccc(F)c1C#N ZINC000396152161 344624630 /nfs/dbraw/zinc/62/46/30/344624630.db2.gz CWXFNIGZISLERR-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCc1nccn1-c1ccnc(C(N)=O)c1 ZINC000104287332 187292379 /nfs/dbraw/zinc/29/23/79/187292379.db2.gz NYCRKQJLSBSBHC-UHFFFAOYSA-N 0 0 216.244 0.929 10 0 BCAERN COC(=O)Cc1c(C#N)cc(O)cc1C=O ZINC000396162719 344634747 /nfs/dbraw/zinc/63/47/47/344634747.db2.gz QUSHGVUYPBJVIR-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN C[C@H](C[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1)C(=O)[O-] ZINC000127780736 344648514 /nfs/dbraw/zinc/64/85/14/344648514.db2.gz WCFWJYZCAZWHPJ-BBBLOLIVSA-N 0 0 214.309 0.732 10 0 BCAERN CCCCOC(=O)CNC(=O)C(=O)OCC ZINC000115897703 344720082 /nfs/dbraw/zinc/72/00/82/344720082.db2.gz QCDMZAGNMRUVNZ-UHFFFAOYSA-N 0 0 231.248 0.009 10 0 BCAERN Cn1ncnc1CC(=O)C(F)(F)Cl ZINC000158682122 344721198 /nfs/dbraw/zinc/72/11/98/344721198.db2.gz PBIMFMUEOGLTTA-UHFFFAOYSA-N 0 0 209.583 0.758 10 0 BCAERN O[C@@H]1CCC2(C[C@@H]1n1cccn1)OCCO2 ZINC000044182778 344721355 /nfs/dbraw/zinc/72/13/55/344721355.db2.gz ASUOIPPSZSHFCP-VHSXEESVSA-N 0 0 224.260 0.712 10 0 BCAERN CCNc1cc(S(=O)(=O)NC)ccn1 ZINC000050637992 344727981 /nfs/dbraw/zinc/72/79/81/344727981.db2.gz NJXQSOJJLJUJCU-UHFFFAOYSA-N 0 0 215.278 0.422 10 0 BCAERN CS(=O)(=O)CCNc1cc(N)ns1 ZINC000235028199 344746602 /nfs/dbraw/zinc/74/66/02/344746602.db2.gz OGMGPNMBCDXEFM-UHFFFAOYSA-N 0 0 221.307 0.182 10 0 BCAERN CCC1(NC(=O)[C@@H]2CNC(=O)C2)CCOCC1 ZINC000335844162 168491665 /nfs/dbraw/zinc/49/16/65/168491665.db2.gz VBTOHAUGBXKQFJ-VIFPVBQESA-N 0 0 240.303 0.198 10 0 BCAERN CCN(C)C(=O)N1C[C@H](CO)OC(C)(C)C1 ZINC000158648101 344706284 /nfs/dbraw/zinc/70/62/84/344706284.db2.gz GWTKYODXRVNCSO-SECBINFHSA-N 0 0 230.308 0.530 10 0 BCAERN Nc1cccc(C(=O)NCCO)c1Cl ZINC000158668169 344712246 /nfs/dbraw/zinc/71/22/46/344712246.db2.gz UBKCGBKQYHAXSU-UHFFFAOYSA-N 0 0 214.652 0.644 10 0 BCAERN Cc1ccc(N)cc1NC(=O)C[S@@](C)=O ZINC000040971995 178707485 /nfs/dbraw/zinc/70/74/85/178707485.db2.gz RIKZZQNUYSYONY-HNNXBMFYSA-N 0 0 226.301 0.894 10 0 BCAERN CSc1sc(C(N)=O)c(N)c1C(N)=O ZINC000235079486 344768610 /nfs/dbraw/zinc/76/86/10/344768610.db2.gz FLVACZDGICELPJ-UHFFFAOYSA-N 0 0 231.302 0.250 10 0 BCAERN O=C(N[C@@H]1CC2CCC1CC2)[C@H]1CNC(=O)C1 ZINC000310237695 259380168 /nfs/dbraw/zinc/38/01/68/259380168.db2.gz IBUAQDKYVZNFHA-JPPWEJMLSA-N 0 0 236.315 0.817 10 0 BCAERN CCOC(=O)[C@H](N)Cn1cc(C)nc1C ZINC000715070808 537859275 /nfs/dbraw/zinc/85/92/75/537859275.db2.gz OEIMKHTXYWFWGL-SECBINFHSA-N 0 0 211.265 0.390 10 0 BCAERN CS[C@@H]1CCC[C@@H]1N1CNCC1=O ZINC000235122808 344804759 /nfs/dbraw/zinc/80/47/59/344804759.db2.gz ZJYCNCHUYDUYHW-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN O=C([N-]C1C[C@H]2CC[C@@H](C1)[NH2+]2)C(F)(F)F ZINC000062810257 347082005 /nfs/dbraw/zinc/08/20/05/347082005.db2.gz RXEVGSFZAHSJCL-MEKDEQNOSA-N 0 0 222.210 0.948 10 0 BCAERN [NH3+][C@@H]1CCCC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000062810249 347082212 /nfs/dbraw/zinc/08/22/12/347082212.db2.gz VYRJWQVTRKFSII-RITPCOANSA-N 0 0 210.199 0.935 10 0 BCAERN CC[NH2+][C@H](Cn1cc(C)nc1C)C(=O)[O-] ZINC000715150880 537865703 /nfs/dbraw/zinc/86/57/03/537865703.db2.gz LWUCCHIQPDWLLE-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN O=C(Nc1nnns1)c1cccc(F)n1 ZINC000166276382 344839898 /nfs/dbraw/zinc/83/98/98/344839898.db2.gz LVYZVKACIJCYIX-UHFFFAOYSA-N 0 0 225.208 0.720 10 0 BCAERN Cc1cn(CC[C@@](C)([NH3+])C(=O)[O-])c(C)n1 ZINC000715150244 537865792 /nfs/dbraw/zinc/86/57/92/537865792.db2.gz ARNZWFRDMSXQPL-SNVBAGLBSA-N 0 0 211.265 0.692 10 0 BCAERN Cn1cc(Cn2cnc(Cl)cc2=O)cn1 ZINC000166255356 344831949 /nfs/dbraw/zinc/83/19/49/344831949.db2.gz MBBWLCNSHNRHMX-UHFFFAOYSA-N 0 0 224.651 0.679 10 0 BCAERN C[C@@H](O)C[S@@](=O)c1ccc(N)c(F)c1 ZINC000235223464 344849118 /nfs/dbraw/zinc/84/91/18/344849118.db2.gz YLTSLAMLTBWSTB-RWBAJPLHSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@@H](O)C[S@@](=O)c1ccc(F)cc1N ZINC000235223354 344849235 /nfs/dbraw/zinc/84/92/35/344849235.db2.gz FRAMREGPCWURKF-RWBAJPLHSA-N 0 0 217.265 0.896 10 0 BCAERN Cc1cc(N)nn1CCc1nccn1C ZINC000300912418 537868193 /nfs/dbraw/zinc/86/81/93/537868193.db2.gz RZCSCDLIDRSUOR-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN C[C@H](O)Cn1cnc(Cl)c(Cl)c1=O ZINC000166291614 344842727 /nfs/dbraw/zinc/84/27/27/344842727.db2.gz LSPJWHKLTQKESP-BYPYZUCNSA-N 0 0 223.059 0.931 10 0 BCAERN CC(C)[C@H](O)Cn1nc(N)nc1Br ZINC000300874031 537867424 /nfs/dbraw/zinc/86/74/24/537867424.db2.gz LKYCHZLFTWNFMY-RXMQYKEDSA-N 0 0 249.112 0.640 10 0 BCAERN C[C@@H](C(N)=S)C(=O)Nc1cnns1 ZINC000166367051 344875702 /nfs/dbraw/zinc/87/57/02/344875702.db2.gz KXWUCLUHGGQZTA-VKHMYHEASA-N 0 0 216.291 0.399 10 0 BCAERN C[C@@H]1SCC[C@@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000235299519 344876281 /nfs/dbraw/zinc/87/62/81/344876281.db2.gz AGMIETRDGDPFHP-XPUUQOCRSA-N 0 0 201.291 0.897 10 0 BCAERN Cc1ccc(S(=O)(=O)N2CC(O)C2)s1 ZINC000062809643 347084855 /nfs/dbraw/zinc/08/48/55/347084855.db2.gz BFCUFSJYJWSACX-UHFFFAOYSA-N 0 0 233.314 0.422 10 0 BCAERN C[C@@H]1OCC[C@H]1CNC(=O)n1ccnc1 ZINC000235355939 344893601 /nfs/dbraw/zinc/89/36/01/344893601.db2.gz QLPUNFHBKQLREY-IUCAKERBSA-N 0 0 209.249 0.866 10 0 BCAERN Cc1cc(N)nn1CCN1CCOCC1 ZINC000300946462 537871495 /nfs/dbraw/zinc/87/14/95/537871495.db2.gz YTHIGGDGBZWAKS-UHFFFAOYSA-N 0 0 210.281 0.106 10 0 BCAERN Cc1nc(CC2=N[C@@H](C)C(=O)N2)cs1 ZINC000235371218 344897437 /nfs/dbraw/zinc/89/74/37/344897437.db2.gz ATTRCTLYQAKQJR-YFKPBYRVSA-N 0 0 209.274 0.911 10 0 BCAERN CCCNC(=O)[C@@H](C)n1cc(C)c(N)n1 ZINC000069760281 537871516 /nfs/dbraw/zinc/87/15/16/537871516.db2.gz CGTLTHYWGCVQQC-MRVPVSSYSA-N 0 0 210.281 0.861 10 0 BCAERN C[C@H]([NH2+]C1COC(C)(C)OC1)C(=O)[O-] ZINC000235507507 344927463 /nfs/dbraw/zinc/92/74/63/344927463.db2.gz SGDPZTYEHLCQAK-LURJTMIESA-N 0 0 203.238 0.201 10 0 BCAERN C[C@H](O)CNc1cn[nH]c(=O)c1Br ZINC000135896348 344927574 /nfs/dbraw/zinc/92/75/74/344927574.db2.gz SAUIWYQDEHGGCQ-BYPYZUCNSA-N 0 0 248.080 0.325 10 0 BCAERN O=C1C=CC(=O)N1CC(F)(F)C(F)F ZINC000144562371 344935285 /nfs/dbraw/zinc/93/52/85/344935285.db2.gz SYKPHFPYWMYETJ-UHFFFAOYSA-N 0 0 211.114 0.812 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CCOC[C@H]2C ZINC000300981831 537875075 /nfs/dbraw/zinc/87/50/75/537875075.db2.gz IIASEQZMCXXYHL-VDAHYXPESA-N 0 0 220.652 0.920 10 0 BCAERN COc1nc(Cl)nc(-n2ccnc2)n1 ZINC000061515204 344955293 /nfs/dbraw/zinc/95/52/93/344955293.db2.gz AHRJOGMRUFENMO-UHFFFAOYSA-N 0 0 211.612 0.719 10 0 BCAERN CSc1nc(Cl)nc(-n2cncn2)n1 ZINC000061544179 344960363 /nfs/dbraw/zinc/96/03/63/344960363.db2.gz PFUWJUWZWXAUNQ-UHFFFAOYSA-N 0 0 228.668 0.828 10 0 BCAERN Cc1ccnn1C[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000070687183 537878233 /nfs/dbraw/zinc/87/82/33/537878233.db2.gz FFERTBMCDKVCNG-SECBINFHSA-N 0 0 209.249 0.397 10 0 BCAERN CC[NH2+][C@@H](CCn1ccc(C)n1)C(=O)[O-] ZINC000070686604 537879087 /nfs/dbraw/zinc/87/90/87/537879087.db2.gz ZIMPORLTQRUASA-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CCOC(=O)[C@H](Cn1nccc1C)NC ZINC000070686887 537879479 /nfs/dbraw/zinc/87/94/79/537879479.db2.gz HBGAEOFHOMRBRO-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN Nc1ncn(C[C@H]2CC[C@@H](C3CC3)O2)n1 ZINC000715390655 537883347 /nfs/dbraw/zinc/88/33/47/537883347.db2.gz UDMHOEUNQOQUCD-BDAKNGLRSA-N 0 0 208.265 0.818 10 0 BCAERN Cc1cc(Cn2cc(N)nn2)c(C)nn1 ZINC000720552989 537883597 /nfs/dbraw/zinc/88/35/97/537883597.db2.gz OMVKAAAWNQRVNC-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN CCN1CCO[C@@H](CNc2cnccn2)C1 ZINC000123039306 344984117 /nfs/dbraw/zinc/98/41/17/344984117.db2.gz LEYZULIJGFNOIE-JTQLQIEISA-N 0 0 222.292 0.609 10 0 BCAERN O=S1CCN(C2N=NC(=S)S2)CC1 ZINC000044241942 344992212 /nfs/dbraw/zinc/99/22/12/344992212.db2.gz USRZELFYWFUGJH-UHFFFAOYSA-N 0 0 235.359 0.396 10 0 BCAERN COC[C@@H](C)C(=O)N1CC[C@@]2(CCOC2)C1 ZINC000154783959 345048410 /nfs/dbraw/zinc/04/84/10/345048410.db2.gz PMAPJTPAINWVDE-ZYHUDNBSSA-N 0 0 227.304 0.908 10 0 BCAERN NS(=O)(=O)C[C@H]1CC[C@H](C2CC2)O1 ZINC000715471944 537885260 /nfs/dbraw/zinc/88/52/60/537885260.db2.gz LDUGZGOBDSLXHV-HTQZYQBOSA-N 0 0 205.279 0.233 10 0 BCAERN Nc1cn(C[C@H]2CC[C@H](C3CC3)O2)nn1 ZINC000715455236 537885269 /nfs/dbraw/zinc/88/52/69/537885269.db2.gz BFQMUPREMTYBIC-RKDXNWHRSA-N 0 0 208.265 0.818 10 0 BCAERN CO[C@H](C(=O)N[C@H]1CCC[C@H](O)C1)C1CC1 ZINC000684261454 488281811 /nfs/dbraw/zinc/28/18/11/488281811.db2.gz YVJSEOIENCTGKO-DCAQKATOSA-N 0 0 227.304 0.831 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(OC)ccc1O ZINC000044326864 345022652 /nfs/dbraw/zinc/02/26/52/345022652.db2.gz IUZMOAMXFOYOJH-SECBINFHSA-N 0 0 225.244 0.444 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(O)cc1O ZINC000044327116 345022714 /nfs/dbraw/zinc/02/27/14/345022714.db2.gz IELIWBIMYZWJDO-QMMMGPOBSA-N 0 0 211.217 0.141 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(O)cc1F ZINC000044331783 345026475 /nfs/dbraw/zinc/02/64/75/345026475.db2.gz VNYAAQYTKQTBGC-SECBINFHSA-N 0 0 213.208 0.574 10 0 BCAERN CCOC(=O)c1noc([C@@H]2COCCO2)n1 ZINC000071047567 537887136 /nfs/dbraw/zinc/88/71/36/537887136.db2.gz BSRRBNKACGKLFL-LURJTMIESA-N 0 0 228.204 0.334 10 0 BCAERN CN1CCO[C@@H](CNCc2nccs2)C1 ZINC000082432905 345060424 /nfs/dbraw/zinc/06/04/24/345060424.db2.gz MPRBGZGBGNZOAP-VIFPVBQESA-N 0 0 227.333 0.563 10 0 BCAERN O=C([C@@H]1CCSC1)N1CC[C@@H](CCO)C1 ZINC000162949556 133538501 /nfs/dbraw/zinc/53/85/01/133538501.db2.gz USHRHJNQBJTMGG-VHSXEESVSA-N 0 0 229.345 0.970 10 0 BCAERN NS(=O)(=O)c1ccnc(OC(F)(F)F)c1 ZINC000238629027 345095330 /nfs/dbraw/zinc/09/53/30/345095330.db2.gz UZLJVNPIEAEXMX-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN Nc1c(Br)nccc1CO ZINC000238638629 345099047 /nfs/dbraw/zinc/09/90/47/345099047.db2.gz QZJWRQFEPZLQKA-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Cc1cc(N)nn1CCCS(C)(=O)=O ZINC000300841387 537888950 /nfs/dbraw/zinc/88/89/50/537888950.db2.gz FKMSGHJSAOQYOH-UHFFFAOYSA-N 0 0 217.294 0.208 10 0 BCAERN OCc1onc(Br)c1CO ZINC000238669810 345108249 /nfs/dbraw/zinc/10/82/49/345108249.db2.gz HUUQVBZEXANGIH-UHFFFAOYSA-N 0 0 208.011 0.422 10 0 BCAERN C[NH+]1CCC(Cn2nn[n-]c2=S)CC1 ZINC000044526514 345109903 /nfs/dbraw/zinc/10/99/03/345109903.db2.gz YMOICSOJHFEVKM-UHFFFAOYSA-N 0 0 213.310 0.304 10 0 BCAERN CCCc1cnn(C[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000402075546 537889946 /nfs/dbraw/zinc/88/99/46/537889946.db2.gz UKAWDNKDTLQJOH-SNVBAGLBSA-N 0 0 211.265 0.638 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]2O1 ZINC000720883066 537890300 /nfs/dbraw/zinc/89/03/00/537890300.db2.gz IGHPGHVAJPERCD-FXQIFTODSA-N 0 0 205.279 0.233 10 0 BCAERN CSc1nc(N)nc(C(C)(C)CO)n1 ZINC000126940702 345147821 /nfs/dbraw/zinc/14/78/21/345147821.db2.gz YTMSRBPVUVLTJZ-UHFFFAOYSA-N 0 0 214.294 0.446 10 0 BCAERN CSc1nc(N)nc(-c2ccon2)n1 ZINC000126989919 345150156 /nfs/dbraw/zinc/15/01/56/345150156.db2.gz ZILBIVOKELRFBY-UHFFFAOYSA-N 0 0 209.234 0.831 10 0 BCAERN O=C1COCCN1c1cccc(CO)c1 ZINC000114357491 537894359 /nfs/dbraw/zinc/89/43/59/537894359.db2.gz YRETVKIVMNCBMU-UHFFFAOYSA-N 0 0 207.229 0.542 10 0 BCAERN CCC1CCN(C(=O)c2nonc2N)CC1 ZINC000054431529 168526054 /nfs/dbraw/zinc/52/60/54/168526054.db2.gz BCWMGSZQXSXPLB-UHFFFAOYSA-N 0 0 224.264 0.914 10 0 BCAERN CNS(=O)(=O)c1occc1-c1cccnn1 ZINC000675054267 537893138 /nfs/dbraw/zinc/89/31/38/537893138.db2.gz PHZNVGLKFNVEHN-UHFFFAOYSA-N 0 0 239.256 0.645 10 0 BCAERN C[C@H](C[N@@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1)C(=O)[O-] ZINC000228052394 345295121 /nfs/dbraw/zinc/29/51/21/345295121.db2.gz LSKKPKHPBMQUCQ-UTINFBMNSA-N 0 0 213.277 0.410 10 0 BCAERN Nc1nc(Cl)nc(NCC(F)F)n1 ZINC000148224828 345354357 /nfs/dbraw/zinc/35/43/57/345354357.db2.gz MZCSUURSGJUISR-UHFFFAOYSA-N 0 0 209.587 0.784 10 0 BCAERN CSc1ccc(NC[C@]2(O)CCOC2)nn1 ZINC000301864880 187302535 /nfs/dbraw/zinc/30/25/35/187302535.db2.gz UZQOIHSNESLPPS-SNVBAGLBSA-N 0 0 241.316 0.762 10 0 BCAERN O=C1NC(=S)N[C@H]1C1CCOCC1 ZINC000133213377 345365907 /nfs/dbraw/zinc/36/59/07/345365907.db2.gz FBHMGOBUPVMBAT-LURJTMIESA-N 0 0 200.263 0.197 10 0 BCAERN CNc1snnc1CN1CCOC1=O ZINC000050829256 345443983 /nfs/dbraw/zinc/44/39/83/345443983.db2.gz ASZPMERFZJMULR-UHFFFAOYSA-N 0 0 214.250 0.532 10 0 BCAERN CCN1C(=S)N=NC1[C@H](C)S(C)(=O)=O ZINC000167782208 347086394 /nfs/dbraw/zinc/08/63/94/347086394.db2.gz LYKYRBABEGLVEG-YFKPBYRVSA-N 0 0 235.334 0.692 10 0 BCAERN CCCC[C@@H]1OC(=O)C2=C1CC[C@H](O)[C@H]2O ZINC000034181842 290753824 /nfs/dbraw/zinc/75/38/24/290753824.db2.gz AXRIHSJZHOTGAE-ATZCPNFKSA-N 0 0 226.272 0.914 10 0 biogenic,in-vitro BCAERN C[C@@H](c1nccs1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000251272168 345492004 /nfs/dbraw/zinc/49/20/04/345492004.db2.gz OQVBMFMHJBXHCO-YUMQZZPRSA-N 0 0 241.316 0.563 10 0 BCAERN [NH3+][C@@H](CSc1ccc(O)cc1)C(=O)[O-] ZINC000006093101 187303861 /nfs/dbraw/zinc/30/38/61/187303861.db2.gz FVXLRXHSPYGEFL-QMMMGPOBSA-N 0 0 213.258 0.896 10 0 BCAERN COC1CC(C(=O)NC[C@@H](O)C(C)(C)C)C1 ZINC000626119749 345503431 /nfs/dbraw/zinc/50/34/31/345503431.db2.gz IJKOAJGZNOKZGE-UDNWOFFPSA-N 0 0 229.320 0.935 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)nn1C ZINC000080979980 345457532 /nfs/dbraw/zinc/45/75/32/345457532.db2.gz PAVOJTUISCRJLX-ONGXEEELSA-N 0 0 237.303 0.619 10 0 BCAERN COC[C@H]([NH3+])C(=O)Nc1ccc2c(c1)CCO2 ZINC000159694233 345468924 /nfs/dbraw/zinc/46/89/24/345468924.db2.gz WRXOGDCHIGYHMH-JTQLQIEISA-N 0 0 236.271 0.534 10 0 BCAERN CCOC(=O)N1CCCC[C@H]1C(N)=O ZINC000070224215 345530531 /nfs/dbraw/zinc/53/05/31/345530531.db2.gz YSFVGQXTNSFDKZ-ZETCQYMHSA-N 0 0 200.238 0.483 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000070228011 345540235 /nfs/dbraw/zinc/54/02/35/345540235.db2.gz RSCQJXJHIKAJSS-JGVFFNPUSA-N 0 0 207.295 0.229 10 0 BCAERN CCCS(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000070228183 345541312 /nfs/dbraw/zinc/54/13/12/345541312.db2.gz BYFGVQATMBLXQN-RKDXNWHRSA-N 0 0 221.322 0.619 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@@H]1c1ccsc1 ZINC000402668615 345542912 /nfs/dbraw/zinc/54/29/12/345542912.db2.gz BXRMUAZYMSMKQI-RQJHMYQMSA-N 0 0 203.288 0.893 10 0 BCAERN CC[C@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616692908 345559246 /nfs/dbraw/zinc/55/92/46/345559246.db2.gz WLDRGZYYSYRRET-QMMMGPOBSA-N 0 0 241.316 0.901 10 0 BCAERN C[C@H](CNc1ncc(F)cn1)[S@](C)=O ZINC000159877293 345580968 /nfs/dbraw/zinc/58/09/68/345580968.db2.gz CMCRDMCXQUSKEB-RWBAJPLHSA-N 0 0 217.269 0.795 10 0 BCAERN Nc1nc(=S)[nH]c(C2CCOCC2)n1 ZINC000137344070 345611111 /nfs/dbraw/zinc/61/11/11/345611111.db2.gz MEBXLFQEGXGASE-UHFFFAOYSA-N 0 0 212.278 0.637 10 0 BCAERN CC(C)NS(=O)(=O)[C@H]1[C@H](C)COC[C@@H]1C ZINC000253377584 345637669 /nfs/dbraw/zinc/63/76/69/345637669.db2.gz XNNMVFXEFJVGQV-MYJAWHEDSA-N 0 0 235.349 0.985 10 0 BCAERN CC(=O)O[C@@H]1Oc2ccccc2NC1=O ZINC000014443637 187308451 /nfs/dbraw/zinc/30/84/51/187308451.db2.gz UPZQKQYNCLTMCB-SNVBAGLBSA-N 0 0 207.185 0.907 10 0 BCAERN CCn1cc(Cn2cc(N)c(C)n2)nn1 ZINC000716731586 537902457 /nfs/dbraw/zinc/90/24/57/537902457.db2.gz LLDZYSLAALZOTR-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CN(C)S(=O)(=O)Oc1ccc(C=O)cc1 ZINC000113382078 345753407 /nfs/dbraw/zinc/75/34/07/345753407.db2.gz JYMCOOUEUOCQIE-UHFFFAOYSA-N 0 0 229.257 0.684 10 0 BCAERN CS(=O)(=O)N[C@@H](C[NH3+])c1ccccc1Cl ZINC000113412982 345753575 /nfs/dbraw/zinc/75/35/75/345753575.db2.gz BTRZJTZSMOQCHV-VIFPVBQESA-N 0 0 248.735 0.889 10 0 BCAERN Cc1cc(=O)c(O)c(C(=O)NC2CCC2)n1C ZINC000113615530 345754467 /nfs/dbraw/zinc/75/44/67/345754467.db2.gz DJZGMOGLAKOYJG-UHFFFAOYSA-N 0 0 236.271 0.682 10 0 BCAERN Nc1nn(C[C@@H]2CCC(=O)N2)cc1Cl ZINC000306155422 537909408 /nfs/dbraw/zinc/90/94/08/537909408.db2.gz BFUJCLNQYCHBBU-YFKPBYRVSA-N 0 0 214.656 0.397 10 0 BCAERN CC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000206326565 345757779 /nfs/dbraw/zinc/75/77/79/345757779.db2.gz VTKWIKNZALGLRB-DTORHVGOSA-N 0 0 209.245 0.751 10 0 BCAERN Cc1nc(C)c(CN[C@@H]2CCCNC2=O)o1 ZINC000628210348 345811123 /nfs/dbraw/zinc/81/11/23/345811123.db2.gz SFZVNQAEZZNZOX-SECBINFHSA-N 0 0 223.276 0.660 10 0 BCAERN Cc1cc(CO)nc(N2CCOCC2)n1 ZINC000054963218 345813263 /nfs/dbraw/zinc/81/32/63/345813263.db2.gz QGJBFHIKDTYVIF-UHFFFAOYSA-N 0 0 209.249 0.114 10 0 BCAERN COC[C@@H](O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300397073 345813844 /nfs/dbraw/zinc/81/38/44/345813844.db2.gz TVBUYYROVGPNLU-VLEAKVRGSA-N 0 0 227.304 0.546 10 0 BCAERN O=C1NC(=O)[C@@]2(C[C@H](O)c3ccccc32)N1 ZINC000034090112 345817262 /nfs/dbraw/zinc/81/72/62/345817262.db2.gz ZIWCGDTXUPRVJG-KWQFWETISA-N 0 0 218.212 0.158 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCCO1)C(N)=S ZINC000050963481 345765392 /nfs/dbraw/zinc/76/53/92/345765392.db2.gz PBAKMWAZOMKJIU-RQJHMYQMSA-N 0 0 216.306 0.346 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCCO1)C(N)=S ZINC000050963484 345765599 /nfs/dbraw/zinc/76/55/99/345765599.db2.gz PBAKMWAZOMKJIU-RNFRBKRXSA-N 0 0 216.306 0.346 10 0 BCAERN CCCNC(=S)N1CCS(=O)CC1 ZINC000164235329 345780297 /nfs/dbraw/zinc/78/02/97/345780297.db2.gz VEDOWQSCBWAJPL-UHFFFAOYSA-N 0 0 220.363 0.335 10 0 BCAERN Cc1c(N)nsc1N1CC[C@H](CO)C1 ZINC000235745971 345842909 /nfs/dbraw/zinc/84/29/09/345842909.db2.gz PSWZQTTVTPVEIB-ZETCQYMHSA-N 0 0 213.306 0.852 10 0 BCAERN Cc1ccc(F)c([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000235765225 345852068 /nfs/dbraw/zinc/85/20/68/345852068.db2.gz ALLOECUPIYMRLV-RKDXNWHRSA-N 0 0 213.208 0.579 10 0 BCAERN C[C@]1(c2ccnc(Cl)c2)NC(=O)COC1=O ZINC000219349541 345858466 /nfs/dbraw/zinc/85/84/66/345858466.db2.gz ZZBGXYNTLIKPHE-SNVBAGLBSA-N 0 0 240.646 0.623 10 0 BCAERN CN1C(=O)C[C@@H](C(=O)OC(C)(C)C)C1=O ZINC000140881060 345858471 /nfs/dbraw/zinc/85/84/71/345858471.db2.gz GUAKFFMNDWGPIX-ZCFIWIBFSA-N 0 0 213.233 0.333 10 0 BCAERN CS(=O)(=O)NCc1ccc(N)cc1F ZINC000219548968 345859515 /nfs/dbraw/zinc/85/95/15/345859515.db2.gz VLPORMNFLFNTMJ-UHFFFAOYSA-N 0 0 218.253 0.457 10 0 BCAERN CC(=O)N1CCN(c2cc(C)c(N)c(N)c2)CC1 ZINC000142847129 345864648 /nfs/dbraw/zinc/86/46/48/345864648.db2.gz SLPKYXHBHLTLCD-UHFFFAOYSA-N 0 0 248.330 0.828 10 0 BCAERN C[C@H]1CN(CC(F)(F)CN)CCN1C ZINC000306282359 537913041 /nfs/dbraw/zinc/91/30/41/537913041.db2.gz ACZCBFQOQSKVQP-QMMMGPOBSA-N 0 0 207.268 0.216 10 0 BCAERN CO[C@H]1O[C@H](C)[C@H](O)[C@@H]2OC(C)(C)O[C@@H]21 ZINC000034569428 345832177 /nfs/dbraw/zinc/83/21/77/345832177.db2.gz TVKKWQAJQZHTDN-QVWMKHDWSA-N 0 0 218.249 0.259 10 0 BCAERN COC(=O)[C@H](C[C@H]1CCCC1=O)NC(C)=O ZINC000034826207 345839782 /nfs/dbraw/zinc/83/97/82/345839782.db2.gz XUKJQVOYXYEVSK-BDAKNGLRSA-N 0 0 227.260 0.423 10 0 BCAERN CSCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000307592236 345840762 /nfs/dbraw/zinc/84/07/62/345840762.db2.gz CYGZGCOMLYDBPI-HTQZYQBOSA-N 0 0 203.307 0.769 10 0 BCAERN CSCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000307592238 345840905 /nfs/dbraw/zinc/84/09/05/345840905.db2.gz CYGZGCOMLYDBPI-SFYZADRCSA-N 0 0 203.307 0.769 10 0 BCAERN Cc1nn(Cc2cnsn2)c(C)c1N ZINC000306742355 537916869 /nfs/dbraw/zinc/91/68/69/537916869.db2.gz VUVSRNHKLKQDHY-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN C[C@@H]1CN(c2ccc(C=O)o2)CC(=O)N1 ZINC000306740538 537917093 /nfs/dbraw/zinc/91/70/93/537917093.db2.gz CDBBUGMDEZQURE-SSDOTTSWSA-N 0 0 208.217 0.417 10 0 BCAERN Cc1nnc(Cn2ccnc2C=O)n1C ZINC000051003508 345875346 /nfs/dbraw/zinc/87/53/46/345875346.db2.gz QSXAMTRREDKCMK-UHFFFAOYSA-N 0 0 205.221 0.181 10 0 BCAERN COC(=O)[C@@H]1O[C@]12C[C@@H](OC)C21CCC1 ZINC000307052261 537920631 /nfs/dbraw/zinc/92/06/31/537920631.db2.gz UEUCDIGFWJJMLR-VHSKPIJISA-N 0 0 212.245 0.886 10 0 BCAERN C[C@@H]1CN(c2ccc(C=O)s2)CC(=O)N1 ZINC000307221422 537921406 /nfs/dbraw/zinc/92/14/06/537921406.db2.gz ITKPYLZNHUZVRM-SSDOTTSWSA-N 0 0 224.285 0.885 10 0 BCAERN CC(C)(C)OC(=O)N1CCS[C@@H](C(N)=O)C1 ZINC000143773626 345912380 /nfs/dbraw/zinc/91/23/80/345912380.db2.gz ZIUZTADUDAWASD-SSDOTTSWSA-N 0 0 246.332 0.824 10 0 BCAERN Cc1ncc(C(=O)NCC(N)=S)s1 ZINC000235815767 345924713 /nfs/dbraw/zinc/92/47/13/345924713.db2.gz SNFPZGQJTIPPMY-UHFFFAOYSA-N 0 0 215.303 0.467 10 0 BCAERN O=C(CCc1ccccn1)N1CC=CCN1 ZINC000628221441 345958232 /nfs/dbraw/zinc/95/82/32/345958232.db2.gz IINPSIXQUUXHEI-UHFFFAOYSA-N 0 0 217.272 0.917 10 0 BCAERN O=C(CC[C@@H]1CCOC1)N1CC=CCN1 ZINC000628222841 345962663 /nfs/dbraw/zinc/96/26/63/345962663.db2.gz HWQLDDMESZXVTI-SNVBAGLBSA-N 0 0 210.277 0.706 10 0 BCAERN O=C([C@@H]1CC12CCOCC2)N1CC=CCN1 ZINC000628223073 345962718 /nfs/dbraw/zinc/96/27/18/345962718.db2.gz QHGDIBKRVJSHGV-JTQLQIEISA-N 0 0 222.288 0.706 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NC2CC(CO)C2)CO1 ZINC000620882417 345934084 /nfs/dbraw/zinc/93/40/84/345934084.db2.gz NGGJROOILATODE-PRWFHZCQSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@H]1CN(C(=O)Cc2ccn(C)n2)CCS1 ZINC000183411603 345938542 /nfs/dbraw/zinc/93/85/42/345938542.db2.gz BYRVFULUYVSIFR-VIFPVBQESA-N 0 0 239.344 0.927 10 0 BCAERN Cc1ccc2c(c1)[C@@](O)(C[C@H](C)O)C(=O)N2 ZINC000026464783 178953148 /nfs/dbraw/zinc/95/31/48/178953148.db2.gz ZIDYNKTURDVRHE-UFBFGSQYSA-N 0 0 221.256 0.906 10 0 BCAERN Cc1cc(C)c(C(=O)N2CC=CCN2)c(=O)[nH]1 ZINC000628223883 345964945 /nfs/dbraw/zinc/96/49/45/345964945.db2.gz VGSPVAUNPRQTLL-UHFFFAOYSA-N 0 0 233.271 0.921 10 0 BCAERN NC(=S)c1cc(-n2cccn2)ccn1 ZINC000061813369 345952041 /nfs/dbraw/zinc/95/20/41/345952041.db2.gz KBRQMEQNWVEUPG-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN CCc1nnc(CN(C)C(C)(C)CO)n1C ZINC000605574859 345968962 /nfs/dbraw/zinc/96/89/62/345968962.db2.gz QTJUPVCWQMHADS-UHFFFAOYSA-N 0 0 226.324 0.580 10 0 BCAERN CC(C)n1nnnc1CN(C)C(C)(C)CO ZINC000605574886 345969066 /nfs/dbraw/zinc/96/90/66/345969066.db2.gz TUXUTGTYQOOGNZ-UHFFFAOYSA-N 0 0 227.312 0.457 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000300228730 345994467 /nfs/dbraw/zinc/99/44/67/345994467.db2.gz BJNKWAKOPFBENE-ZJUUUORDSA-N 0 0 233.308 0.569 10 0 BCAERN CCCC(=O)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000020180604 168540628 /nfs/dbraw/zinc/54/06/28/168540628.db2.gz JNDOONMAKKCDJJ-VIFPVBQESA-N 0 0 228.292 0.404 10 0 BCAERN [NH3+]CCN1CC[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077582 346020931 /nfs/dbraw/zinc/02/09/31/346020931.db2.gz KVCXYGBPGIJEME-MWLCHTKSSA-N 0 0 212.293 0.522 10 0 BCAERN CN1C[C@@H](CNC(=O)c2cccnc2)CC1=O ZINC000074863052 346001659 /nfs/dbraw/zinc/00/16/59/346001659.db2.gz QLOQWHPSRIQRIK-SECBINFHSA-N 0 0 233.271 0.290 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C2CSC2)C1 ZINC000601033161 346002251 /nfs/dbraw/zinc/00/22/51/346002251.db2.gz SZORFGNYOSXFRR-MRVPVSSYSA-N 0 0 243.328 0.761 10 0 BCAERN CSCCCC(=O)N1CC(NC(C)=O)C1 ZINC000190481691 259386843 /nfs/dbraw/zinc/38/68/43/259386843.db2.gz ZZNRWJOXCYRECG-UHFFFAOYSA-N 0 0 230.333 0.477 10 0 BCAERN NS(=O)(=O)Cc1cc(F)c(F)c(F)c1 ZINC000062720862 537937502 /nfs/dbraw/zinc/93/75/02/537937502.db2.gz DTEXENBNPAJUCT-UHFFFAOYSA-N 0 0 225.191 0.892 10 0 BCAERN Nc1c(-c2nn[nH]n2)cnn1-c1ccccc1F ZINC000095237996 346032230 /nfs/dbraw/zinc/03/22/30/346032230.db2.gz MUZSQJIHYRTMCO-UHFFFAOYSA-N 0 0 245.221 0.774 10 0 BCAERN Nc1nnc(C(=O)NCC(F)F)s1 ZINC000148063956 346032394 /nfs/dbraw/zinc/03/23/94/346032394.db2.gz UWOBCJGSHFMPPN-UHFFFAOYSA-N 0 0 208.193 0.115 10 0 BCAERN COC[C@H](CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)OC ZINC000300574194 346035984 /nfs/dbraw/zinc/03/59/84/346035984.db2.gz SWDRXBPNDWTQRS-VLEAKVRGSA-N 0 0 227.304 0.810 10 0 BCAERN O=C(Nc1nc2[nH]cnc2c(=O)[nH]1)N1CCCC1 ZINC000095485810 346074886 /nfs/dbraw/zinc/07/48/86/346074886.db2.gz UGZYXWYPIGHKCH-UHFFFAOYSA-N 0 0 248.246 0.274 10 0 BCAERN CC(=O)NC1CN(C(=O)NCc2ccncc2)C1 ZINC000191752480 187314228 /nfs/dbraw/zinc/31/42/28/187314228.db2.gz NIIRKBADXIPFGL-UHFFFAOYSA-N 0 0 248.286 0.112 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1CO ZINC000096028301 346093629 /nfs/dbraw/zinc/09/36/29/346093629.db2.gz VWVWYFVYZSIVFW-IUCAKERBSA-N 0 0 231.292 0.739 10 0 BCAERN CS(=O)(=O)c1ncc(Cl)cc1N ZINC000148423559 346107629 /nfs/dbraw/zinc/10/76/29/346107629.db2.gz UGDMIHKDGKBXCT-UHFFFAOYSA-N 0 0 206.654 0.721 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@@H]1CCCNC1=O ZINC000586785369 346110193 /nfs/dbraw/zinc/11/01/93/346110193.db2.gz ZEECFVSOKLACRK-DTWKUNHWSA-N 0 0 227.308 0.753 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cncnc1 ZINC000685953976 537943086 /nfs/dbraw/zinc/94/30/86/537943086.db2.gz PMILTTYATWRKIR-UHFFFAOYSA-N 0 0 205.177 0.048 10 0 BCAERN NC(=S)[C@H]1CCC[C@@H]1NC(=O)C1CC1 ZINC000061886012 346173135 /nfs/dbraw/zinc/17/31/35/346173135.db2.gz LWAMPLUUHYIVGY-YUMQZZPRSA-N 0 0 212.318 0.967 10 0 BCAERN CC(C)(C)C(=O)NCC(=O)N1CC=CCN1 ZINC000628226620 346173371 /nfs/dbraw/zinc/17/33/71/346173371.db2.gz WJHPKBYKCRCSRP-UHFFFAOYSA-N 0 0 225.292 0.052 10 0 BCAERN O=C(c1ccc2c(c1)OCO2)N1CC=CCN1 ZINC000628227388 346175505 /nfs/dbraw/zinc/17/55/05/346175505.db2.gz DADLNFISJMJIHD-UHFFFAOYSA-N 0 0 232.239 0.932 10 0 BCAERN Cc1ncc([C@H](NN)[C@@H]2CCOC2)s1 ZINC000235958834 346175583 /nfs/dbraw/zinc/17/55/83/346175583.db2.gz YKRAOJZKLLDRBV-VXNVDRBHSA-N 0 0 213.306 0.992 10 0 BCAERN O=C([C@@H]1COc2ccccc2O1)N1CC=CCN1 ZINC000628227986 346175978 /nfs/dbraw/zinc/17/59/78/346175978.db2.gz ZUWSWEUKDVBPOG-LBPRGKRZSA-N 0 0 246.266 0.729 10 0 BCAERN COc1cccc(C(=O)N2CC=CCN2)c1O ZINC000628226075 346177146 /nfs/dbraw/zinc/17/71/46/346177146.db2.gz ZKXVKTGTZRHQTC-UHFFFAOYSA-N 0 0 234.255 0.917 10 0 BCAERN CCn1cc([C@@H](C)S(=O)(=O)NC)cn1 ZINC000669374800 537952162 /nfs/dbraw/zinc/95/21/62/537952162.db2.gz BATJMOFUTPJPRO-SSDOTTSWSA-N 0 0 217.294 0.513 10 0 BCAERN CNS(=O)(=O)[C@@H](COC)c1ccccc1 ZINC000669374820 537952225 /nfs/dbraw/zinc/95/22/25/537952225.db2.gz BKSGXRGICNFWLV-JTQLQIEISA-N 0 0 229.301 0.923 10 0 BCAERN C[NH+]1CCN(n2cccc2C(=O)[O-])CC1 ZINC000149793920 346156521 /nfs/dbraw/zinc/15/65/21/346156521.db2.gz AHHKSJQBDLCQCC-UHFFFAOYSA-N 0 0 209.249 0.070 10 0 BCAERN COc1ccc2c(c1)C[C@H](S(N)(=O)=O)CC2 ZINC000669375121 537952994 /nfs/dbraw/zinc/95/29/94/537952994.db2.gz RJOPKEDMEKEFCW-LLVKDONJSA-N 0 0 241.312 0.841 10 0 BCAERN Cc1ccc[n+](CCCS(=O)(=O)[O-])c1 ZINC000002566464 178991357 /nfs/dbraw/zinc/99/13/57/178991357.db2.gz KQYJTLHBMMEKIY-UHFFFAOYSA-O 0 0 216.282 0.560 10 0 BCAERN NS(=O)(=O)[C@H]1CCc2ncccc2C1 ZINC000669375152 537953160 /nfs/dbraw/zinc/95/31/60/537953160.db2.gz FOTJGCPWPQUHPW-QMMMGPOBSA-N 0 0 212.274 0.227 10 0 BCAERN Nc1nc([C@H]2CCS(=O)(=O)C2)ns1 ZINC000149843677 346161930 /nfs/dbraw/zinc/16/19/30/346161930.db2.gz OPPYZQNKUIYOKZ-BYPYZUCNSA-N 0 0 219.291 0.022 10 0 BCAERN CONS(=O)(=O)c1ccccc1C ZINC000062187995 346213322 /nfs/dbraw/zinc/21/33/22/346213322.db2.gz KIHOXRURUBNQJJ-UHFFFAOYSA-N 0 0 201.247 0.835 10 0 BCAERN NC(=S)N1CCN(CC(F)(F)F)CC1 ZINC000061941560 346179396 /nfs/dbraw/zinc/17/93/96/346179396.db2.gz VRMCOCOBVDZPLR-UHFFFAOYSA-N 0 0 227.255 0.410 10 0 BCAERN CN1C(=S)N=NC1c1ccc(=O)[nH]c1 ZINC000236086063 346190834 /nfs/dbraw/zinc/19/08/34/346190834.db2.gz SDXUQVITMQHDBX-UHFFFAOYSA-N 0 0 208.246 0.459 10 0 BCAERN Cn1nnc(Br)c1[C@@H](N)C(F)F ZINC000236106922 346196152 /nfs/dbraw/zinc/19/61/52/346196152.db2.gz SZHLBRKAXWITJU-UWTATZPHSA-N 0 0 241.039 0.843 10 0 BCAERN Cn1nnc(Br)c1[C@@H](O)C(F)F ZINC000236116222 346196565 /nfs/dbraw/zinc/19/65/65/346196565.db2.gz KXSKDWZGYLOUGX-GSVOUGTGSA-N 0 0 242.023 0.876 10 0 BCAERN Cn1nnc(Br)c1[C@]1(O)CCOC1 ZINC000236144280 346197478 /nfs/dbraw/zinc/19/74/78/346197478.db2.gz DOBJGXYOHMQDFB-ZETCQYMHSA-N 0 0 248.080 0.186 10 0 BCAERN C[C@@H](C(N)=S)N1CCn2ccnc2C1 ZINC000062252123 346228134 /nfs/dbraw/zinc/22/81/34/346228134.db2.gz FAGJVOKCHCUQQH-ZETCQYMHSA-N 0 0 210.306 0.373 10 0 BCAERN CNS(=O)(=O)[C@H]1CCC[C@H](OC)C1 ZINC000669375629 537957712 /nfs/dbraw/zinc/95/77/12/537957712.db2.gz OXMQBAKVQYRKFY-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN Nc1nnc(N[C@@H]2CCCSC2)o1 ZINC000236378764 346231584 /nfs/dbraw/zinc/23/15/84/346231584.db2.gz AWXMVEFSEQHLCL-RXMQYKEDSA-N 0 0 200.267 0.959 10 0 BCAERN Nc1cncc(NC[C@@H](O)C(F)F)n1 ZINC000236378713 346231799 /nfs/dbraw/zinc/23/17/99/346231799.db2.gz UEVQCSUXCDEKJH-SCSAIBSYSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1cnc(N2CC[C@H](O)C2)c(Cl)c1 ZINC000236378791 346231817 /nfs/dbraw/zinc/23/18/17/346231817.db2.gz VSRZCHAIGIZNCE-ZETCQYMHSA-N 0 0 213.668 0.888 10 0 BCAERN Nc1cccnc1C(=O)NCC1CC(O)C1 ZINC000157723934 346233814 /nfs/dbraw/zinc/23/38/14/346233814.db2.gz DNXQINPZOZNCSE-UHFFFAOYSA-N 0 0 221.260 0.165 10 0 BCAERN O=C(CC1OCCO1)C1CCOCC1 ZINC000236395131 346233881 /nfs/dbraw/zinc/23/38/81/346233881.db2.gz HDKONNDPLJDVDT-UHFFFAOYSA-N 0 0 200.234 0.745 10 0 BCAERN CC[C@H]([C@H]1CCOC1)S(=O)(=O)NC ZINC000669375874 537958003 /nfs/dbraw/zinc/95/80/03/537958003.db2.gz XNQUUYGMTHOPOR-JGVFFNPUSA-N 0 0 207.295 0.351 10 0 BCAERN CC(C)C[C@@H]1COC[C@@H]1S(N)(=O)=O ZINC000669375792 537958157 /nfs/dbraw/zinc/95/81/57/537958157.db2.gz UWEULXNSAHTXSM-SFYZADRCSA-N 0 0 207.295 0.336 10 0 BCAERN O=C1CCN([C@@H]2CCO[C@H]2C2CC2)C1=O ZINC000236404845 346235750 /nfs/dbraw/zinc/23/57/50/346235750.db2.gz JESNZQCUWKRGNG-SCZZXKLOSA-N 0 0 209.245 0.355 10 0 BCAERN NS(=O)(=O)Nc1cccc(C2OCCO2)c1 ZINC000236286206 346220992 /nfs/dbraw/zinc/22/09/92/346220992.db2.gz PLOOQVOLRGXZMM-UHFFFAOYSA-N 0 0 244.272 0.347 10 0 BCAERN Cc1ncc(C[NH2+][C@@H]2CCC(=O)N[C@H]2C)o1 ZINC000628261580 346260908 /nfs/dbraw/zinc/26/09/08/346260908.db2.gz BSJWZWQOPIDCTP-OIBJUYFYSA-N 0 0 223.276 0.740 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1ncccc1N ZINC000157731857 346238509 /nfs/dbraw/zinc/23/85/09/346238509.db2.gz IYEFIZZWPAGKLV-VXNVDRBHSA-N 0 0 221.260 0.571 10 0 BCAERN CC(=O)[C@]12O[C@H]1C(=O)c1ccccc1[C@H]2O ZINC000005481209 346239424 /nfs/dbraw/zinc/23/94/24/346239424.db2.gz OHSZXHVSCISPPX-GRYCIOLGSA-N 0 0 218.208 0.643 10 0 BCAERN Nc1ccc(F)cc1NS(N)(=O)=O ZINC000167409247 346244263 /nfs/dbraw/zinc/24/42/63/346244263.db2.gz FCJAWKBQODXEHN-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN OC[C@@H](O)CNc1nc(F)c(F)cc1F ZINC000236494432 346244458 /nfs/dbraw/zinc/24/44/58/346244458.db2.gz WYQUAXNNRPQIOO-BYPYZUCNSA-N 0 0 222.166 0.264 10 0 BCAERN O=C(NC[C@@H]1CC[C@H](O)C1)C(F)(F)F ZINC000236568131 346251655 /nfs/dbraw/zinc/25/16/55/346251655.db2.gz ODDHZBZZTGFOFJ-RITPCOANSA-N 0 0 211.183 0.826 10 0 BCAERN CNS(=O)(=O)[C@H]1COC[C@H]1CC(C)C ZINC000669376544 537960580 /nfs/dbraw/zinc/96/05/80/537960580.db2.gz XUVKRPCBOGPOJP-BDAKNGLRSA-N 0 0 221.322 0.597 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1cc(C#N)ncn1 ZINC000389415986 346254036 /nfs/dbraw/zinc/25/40/36/346254036.db2.gz UVLRMLIYTHNAPB-APPZFPTMSA-N 0 0 204.233 0.938 10 0 BCAERN CCOC1CCC(S(=O)(=O)NC)CC1 ZINC000669376296 537960662 /nfs/dbraw/zinc/96/06/62/537960662.db2.gz MRFCHMAWISDAMR-UHFFFAOYSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)[C@@H]1CC[C@H]2COCC[C@@H]2C1 ZINC000669376582 537960897 /nfs/dbraw/zinc/96/08/97/537960897.db2.gz ZCDJQRSARFZHEG-KXUCPTDWSA-N 0 0 233.333 0.741 10 0 BCAERN Cc1ncc(C[NH2+][C@@H]2CCC(=O)N[C@@H]2C)o1 ZINC000628261579 346260877 /nfs/dbraw/zinc/26/08/77/346260877.db2.gz BSJWZWQOPIDCTP-GMSGAONNSA-N 0 0 223.276 0.740 10 0 BCAERN COC(=O)C(=O)[C@H](N)c1ccc(C)cc1 ZINC000669376726 537962961 /nfs/dbraw/zinc/96/29/61/537962961.db2.gz LGZNQOPHMITRQX-SECBINFHSA-N 0 0 207.229 0.737 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000282114955 179020962 /nfs/dbraw/zinc/02/09/62/179020962.db2.gz NJJQFFCNCYUESR-VHSXEESVSA-N 0 0 247.298 0.787 10 0 BCAERN O=C(Nc1cccc(F)c1)[C@@H]1CNC(=O)C1 ZINC000110341244 323116558 /nfs/dbraw/zinc/11/65/58/323116558.db2.gz RPQZFHOMGJNSOL-ZETCQYMHSA-N 0 0 222.219 0.900 10 0 BCAERN C[N@@H+]1CCC[C@@H](c2nccc(C(=O)[O-])n2)C1 ZINC000669378432 537966076 /nfs/dbraw/zinc/96/60/76/537966076.db2.gz FQAFZVISIWBHMB-MRVPVSSYSA-N 0 0 221.260 0.984 10 0 BCAERN Cc1cccc(C)[n+]1CCCS(=O)(=O)[O-] ZINC000034217878 179029341 /nfs/dbraw/zinc/02/93/41/179029341.db2.gz SZXKBAYUORLNCA-UHFFFAOYSA-O 0 0 230.309 0.869 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1NC(=S)NN ZINC000148571335 346331868 /nfs/dbraw/zinc/33/18/68/346331868.db2.gz ZCGCGSKIZVZQSE-RNFRBKRXSA-N 0 0 202.327 0.502 10 0 BCAERN COC(=O)c1nnc(-c2csnn2)o1 ZINC000159288936 349951678 /nfs/dbraw/zinc/95/16/78/349951678.db2.gz RTOUNLZAEOSFBQ-UHFFFAOYSA-N 0 0 212.190 0.375 10 0 BCAERN [NH3+][C@@H](CSNC(=O)c1ccccc1)C(=O)[O-] ZINC000028951687 187320721 /nfs/dbraw/zinc/32/07/21/187320721.db2.gz NITUMRSUJSYDNT-QMMMGPOBSA-N 0 0 240.284 0.477 10 0 BCAERN CCc1cc(C(=O)NC2CC(CO)C2)n(C)n1 ZINC000636230982 346362662 /nfs/dbraw/zinc/36/26/62/346362662.db2.gz UPVOPHRFLSADPM-UHFFFAOYSA-N 0 0 237.303 0.483 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CCC=CCC1 ZINC000636167901 346342826 /nfs/dbraw/zinc/34/28/26/346342826.db2.gz IXPLSLFZYUSSPT-SNVBAGLBSA-N 0 0 222.288 0.738 10 0 BCAERN O=C([O-])C1CN([C@H]2C[C@H]3CCCC[N@@H+]3C2)C1 ZINC000725241222 537978256 /nfs/dbraw/zinc/97/82/56/537978256.db2.gz BTXRLDAIVKHJRK-MNOVXSKESA-N 0 0 224.304 0.630 10 0 BCAERN CO[C@@]1(CN2CCC(=O)CC2)CCOC1 ZINC000159213178 346411576 /nfs/dbraw/zinc/41/15/76/346411576.db2.gz XPARPVOQOLIXFF-LLVKDONJSA-N 0 0 213.277 0.457 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@@](C)(O)C2CC2)O1 ZINC000393810704 259389717 /nfs/dbraw/zinc/38/97/17/259389717.db2.gz UTGSWCWVWHSVHG-UBHAPETDSA-N 0 0 227.304 0.831 10 0 BCAERN CN1CCN(Cc2nc(CO)cs2)CC1 ZINC000669379547 537979189 /nfs/dbraw/zinc/97/91/89/537979189.db2.gz FTLJWGLOTPRXDA-UHFFFAOYSA-N 0 0 227.333 0.383 10 0 BCAERN CC(C)NC(=O)N1CCCn2ncc(N)c21 ZINC000669379444 537979069 /nfs/dbraw/zinc/97/90/69/537979069.db2.gz BSTIMYSSBFOYTK-UHFFFAOYSA-N 0 0 223.280 0.793 10 0 BCAERN Nc1c(-c2nccs2)cnn1CCO ZINC000675054946 537980716 /nfs/dbraw/zinc/98/07/16/537980716.db2.gz LZLZATMMAWVXLY-UHFFFAOYSA-N 0 0 210.262 0.581 10 0 BCAERN C[C@@H](Cn1cc(S(C)(=O)=O)cn1)C(N)=S ZINC000725242159 537980912 /nfs/dbraw/zinc/98/09/12/537980912.db2.gz JWDRBZYYRQZOEA-LURJTMIESA-N 0 0 247.345 0.209 10 0 BCAERN CCCn1c(=O)[nH]c(Cl)c(C)c1=O ZINC000160812548 346465264 /nfs/dbraw/zinc/46/52/64/346465264.db2.gz GHQFDWGUEQTEGE-UHFFFAOYSA-N 0 0 202.641 0.908 10 0 BCAERN CCn1ccnc1C(=O)c1cncnc1 ZINC000229815990 346465348 /nfs/dbraw/zinc/46/53/48/346465348.db2.gz ZWVCRBPLYJBMBN-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CC(C)c1c(Cl)[nH]c(=O)n(C)c1=O ZINC000160820173 346465875 /nfs/dbraw/zinc/46/58/75/346465875.db2.gz PGHOXPJQIXILEU-UHFFFAOYSA-N 0 0 202.641 0.850 10 0 BCAERN C[NH+](C)[C@@H]1CCN(C(=O)C[C@@H]2CCCO2)C1 ZINC000170866060 346466888 /nfs/dbraw/zinc/46/68/88/346466888.db2.gz GAENUPPZFTZCAR-MNOVXSKESA-N 0 0 226.320 0.718 10 0 BCAERN CC(C)(C)[NH2+][C@@H](CCC(N)=O)C(=O)[O-] ZINC000002516916 346509850 /nfs/dbraw/zinc/50/98/50/346509850.db2.gz SICWEPKQMCWIKQ-LURJTMIESA-N 0 0 202.254 0.093 10 0 BCAERN O=C([O-])C(F)(F)C1(O)CC[NH+](C2CC2)CC1 ZINC000725241665 537982304 /nfs/dbraw/zinc/98/23/04/537982304.db2.gz LNVZRUXIXJPXBT-UHFFFAOYSA-N 0 0 235.230 0.696 10 0 BCAERN CC[C@H](C(N)=S)n1cc(S(C)(=O)=O)cn1 ZINC000725242268 537983679 /nfs/dbraw/zinc/98/36/79/537983679.db2.gz QRPWTHVUUVVARE-SSDOTTSWSA-N 0 0 247.345 0.524 10 0 BCAERN Cc1cccc(N(N)S(C)(=O)=O)c1 ZINC000071508022 179119082 /nfs/dbraw/zinc/11/90/82/179119082.db2.gz CAXFILMMVDGTGH-UHFFFAOYSA-N 0 0 200.263 0.635 10 0 BCAERN Clc1cc(NCCn2ccnn2)ncn1 ZINC000163921641 346582573 /nfs/dbraw/zinc/58/25/73/346582573.db2.gz MITWJMJWRNINAM-UHFFFAOYSA-N 0 0 224.655 0.834 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)cc1F ZINC000163922789 346582854 /nfs/dbraw/zinc/58/28/54/346582854.db2.gz VAFVOFKNTJMUEH-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN COc1ccc(NS(N)(=O)=O)cc1F ZINC000163935060 346583322 /nfs/dbraw/zinc/58/33/22/346583322.db2.gz QYCUOWSBQGVQSA-UHFFFAOYSA-N 0 0 220.225 0.450 10 0 BCAERN CCOc1cccc(NS(N)(=O)=O)c1 ZINC000163931776 346583379 /nfs/dbraw/zinc/58/33/79/346583379.db2.gz ZKLCUTQNWIZZOS-UHFFFAOYSA-N 0 0 216.262 0.701 10 0 BCAERN COc1ccc(F)c(NS(N)(=O)=O)c1 ZINC000163940691 346584276 /nfs/dbraw/zinc/58/42/76/346584276.db2.gz UWWMZDXMRUIERX-UHFFFAOYSA-N 0 0 220.225 0.450 10 0 BCAERN Nc1c(Cl)ncnc1N1CCCO1 ZINC000164143159 346592755 /nfs/dbraw/zinc/59/27/55/346592755.db2.gz SXFXRRVMPDHZPV-UHFFFAOYSA-N 0 0 200.629 0.854 10 0 BCAERN C[C@H]1COC[C@H](C)N1Cc1ncnn1C ZINC000177288772 346594993 /nfs/dbraw/zinc/59/49/93/346594993.db2.gz BFOPYBTUGWPHIC-IUCAKERBSA-N 0 0 210.281 0.424 10 0 BCAERN C[C@]1(C(=O)N2CC[NH2+]CC2)CCCS1 ZINC000164509471 346607650 /nfs/dbraw/zinc/60/76/50/346607650.db2.gz SSHSPAYLPPEMKK-SNVBAGLBSA-N 0 0 214.334 0.704 10 0 BCAERN CCOC(=O)C1=CN=C2N=CC=CN2[C@H]1O ZINC000585656030 346653017 /nfs/dbraw/zinc/65/30/17/346653017.db2.gz SKBYQPBBHOFQDB-QMMMGPOBSA-N 0 0 221.216 0.022 10 0 BCAERN COC(=O)c1ccc2c(n1)SCC(=O)N2 ZINC000585655981 346653076 /nfs/dbraw/zinc/65/30/76/346653076.db2.gz RULNULUBYLVHOQ-UHFFFAOYSA-N 0 0 224.241 0.912 10 0 BCAERN C[C@@H](O)CNC(=O)[C@]1(C)CCCS1 ZINC000164775991 346624734 /nfs/dbraw/zinc/62/47/34/346624734.db2.gz YRCJJWGZQDKLEC-APPZFPTMSA-N 0 0 203.307 0.769 10 0 BCAERN CC(C)N(C)c1nccnc1C(N)=S ZINC000054396824 346671497 /nfs/dbraw/zinc/67/14/97/346671497.db2.gz NCTNNQNFGWRIAO-UHFFFAOYSA-N 0 0 210.306 0.955 10 0 BCAERN Cc1cccc(NC(=O)Cn2cnc(N)n2)n1 ZINC000038038589 179130999 /nfs/dbraw/zinc/13/09/99/179130999.db2.gz UIPZUMNNQAWWBX-UHFFFAOYSA-N 0 0 232.247 0.202 10 0 BCAERN N[C@@H](CNC(=O)[C@@H]1CCOC1)C(F)(F)F ZINC000669380112 537985674 /nfs/dbraw/zinc/98/56/74/537985674.db2.gz JMAGNHRQBKXTPJ-RITPCOANSA-N 0 0 226.198 0.029 10 0 BCAERN Cc1cccc(NC(=O)[C@H](N)CC(N)=O)c1C ZINC000037623233 179140338 /nfs/dbraw/zinc/14/03/38/179140338.db2.gz FCWDWCDFISNGBD-SECBINFHSA-N 0 0 235.287 0.445 10 0 BCAERN CCN1CCN(Cc2nc(CO)cs2)CC1 ZINC000669380138 537985845 /nfs/dbraw/zinc/98/58/45/537985845.db2.gz QOKMXQPMJXEXKD-UHFFFAOYSA-N 0 0 241.360 0.773 10 0 BCAERN Nc1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)C2 ZINC000149276749 346690953 /nfs/dbraw/zinc/69/09/53/346690953.db2.gz BMSYTMPFKVSOFP-LBPRGKRZSA-N 0 0 247.298 0.464 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCOC(=O)N1 ZINC000675055134 537985572 /nfs/dbraw/zinc/98/55/72/537985572.db2.gz NRPLOZGYNNRJRR-SSDOTTSWSA-N 0 0 200.238 0.906 10 0 BCAERN CN(CCOCCO)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000301052737 346760918 /nfs/dbraw/zinc/76/09/18/346760918.db2.gz WTGYGAOBDVZHAA-JGPRNRPPSA-N 0 0 227.304 0.500 10 0 BCAERN CSC1(C(=O)N[C@@H]2C[C@H]2CO)CC1 ZINC000308195625 346733101 /nfs/dbraw/zinc/73/31/01/346733101.db2.gz RZOSSBKHZBCTLV-NKWVEPMBSA-N 0 0 201.291 0.379 10 0 BCAERN CCS(=O)(=O)Nc1nccnc1Cl ZINC000230688673 346755097 /nfs/dbraw/zinc/75/50/97/346755097.db2.gz FXSUBJWWYBOEJF-UHFFFAOYSA-N 0 0 221.669 0.892 10 0 BCAERN Cc1cccc(N[C@@H]2CC(=O)N(C)C2=O)n1 ZINC000104871754 179154708 /nfs/dbraw/zinc/15/47/08/179154708.db2.gz FIKPTTQFKIINSS-MRVPVSSYSA-N 0 0 219.244 0.559 10 0 BCAERN COc1cccc(C(=O)c2nonc2N)c1 ZINC000098208066 346796592 /nfs/dbraw/zinc/79/65/92/346796592.db2.gz SIOKNPJSYPBGMD-UHFFFAOYSA-N 0 0 219.200 0.891 10 0 in-vitro BCAERN CNC(=O)c1ccc(S(C)(=O)=O)cc1N ZINC000116516387 347119314 /nfs/dbraw/zinc/11/93/14/347119314.db2.gz UYAJIMOIFCOKKZ-UHFFFAOYSA-N 0 0 228.273 0.032 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1nccn2nnnc12 ZINC000309894577 347194011 /nfs/dbraw/zinc/19/40/11/347194011.db2.gz FIRYWLOLFBKUKK-RNFRBKRXSA-N 0 0 220.236 0.109 10 0 BCAERN COC(=O)c1cc(C(=O)OC)c(O)cc1O ZINC000071784743 347250418 /nfs/dbraw/zinc/25/04/18/347250418.db2.gz CMTOZSKJCALTLF-UHFFFAOYSA-N 0 0 226.184 0.671 10 0 BCAERN C[C@@H]([C@@H](O)C1=CCCC1)S(C)(=O)=O ZINC000167831064 347243236 /nfs/dbraw/zinc/24/32/36/347243236.db2.gz YENLOUVZUNKCKH-IONNQARKSA-N 0 0 204.291 0.891 10 0 BCAERN COC(=O)[C@@H]1C[S@](=O)[C@H]2CCCC[C@H]2N1 ZINC000250365194 362800844 /nfs/dbraw/zinc/80/08/44/362800844.db2.gz JFPDBXUQBPSNLC-QBLMZHGOSA-N 0 0 231.317 0.191 10 0 BCAERN C[N@H+]([C@@H]1CCSC1)[C@@H]1COC[C@H]1C(=O)[O-] ZINC000250423640 362804121 /nfs/dbraw/zinc/80/41/21/362804121.db2.gz PRRBKYJREYTGAA-IWSPIJDZSA-N 0 0 231.317 0.523 10 0 BCAERN CC(=O)C[C@H]1CCCN1[C@H]1CCOC1=O ZINC000250524916 362808731 /nfs/dbraw/zinc/80/87/31/362808731.db2.gz OOJTVAVCNINUAL-ZJUUUORDSA-N 0 0 211.261 0.745 10 0 BCAERN COCCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190316677 347327409 /nfs/dbraw/zinc/32/74/09/347327409.db2.gz WXZSBAACAVFIIF-NXEZZACHSA-N 0 0 215.293 0.954 10 0 BCAERN OC[C@@H](O)CSC[C@@H]1CCCOC1 ZINC000388339416 347333955 /nfs/dbraw/zinc/33/39/55/347333955.db2.gz IYZLXMLXFZUAGX-RKDXNWHRSA-N 0 0 206.307 0.499 10 0 BCAERN CCCCOC[C@@H](O)CN1CCS(=O)CC1 ZINC000193248794 347393689 /nfs/dbraw/zinc/39/36/89/347393689.db2.gz XWEKDVXAIDHPAV-NSHDSACASA-N 0 0 249.376 0.228 10 0 BCAERN O=C(CO)NC(=O)c1ccc(Cl)cc1 ZINC000036757664 347450308 /nfs/dbraw/zinc/45/03/08/347450308.db2.gz ILUATGIUJFRRNN-UHFFFAOYSA-N 0 0 213.620 0.589 10 0 BCAERN CNC(=O)[C@@H](C)N1CCCC[C@H]1C(C)=O ZINC000251042801 362835311 /nfs/dbraw/zinc/83/53/11/362835311.db2.gz PFPHKFQERNYNFV-SCZZXKLOSA-N 0 0 212.293 0.564 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000251072037 362835973 /nfs/dbraw/zinc/83/59/73/362835973.db2.gz SRFQHGDNNADMLT-CIUDSAMLSA-N 0 0 201.266 0.695 10 0 BCAERN O=C([O-])[C@@H]1CCC[N@@H+]([C@H]2CCCOC2)C1 ZINC000251098479 362838346 /nfs/dbraw/zinc/83/83/46/362838346.db2.gz JOSLNUMGUUMIQH-ZJUUUORDSA-N 0 0 213.277 0.962 10 0 BCAERN Clc1cc(NN2CCOCC2)[nH+]cn1 ZINC000149689966 347430668 /nfs/dbraw/zinc/43/06/68/347430668.db2.gz VFFAUWQCODBBOF-UHFFFAOYSA-N 0 0 214.656 0.789 10 0 BCAERN C[C@H](CN1CCCCC1=O)C(N)=S ZINC000036678671 347435420 /nfs/dbraw/zinc/43/54/20/347435420.db2.gz CVGQMTVXZVJEHC-SSDOTTSWSA-N 0 0 200.307 0.921 10 0 BCAERN CS(=O)(=O)c1ccc(C(N)=O)cc1F ZINC000616567998 347439785 /nfs/dbraw/zinc/43/97/85/347439785.db2.gz SSXOEBJNKJZSCH-UHFFFAOYSA-N 0 0 217.221 0.328 10 0 BCAERN C[N@H+]([C@H]1CCC[C@H]1O)C(C)(C)C(=O)[O-] ZINC000251013725 362831521 /nfs/dbraw/zinc/83/15/21/362831521.db2.gz ALIZGPPOLFHTML-JGVFFNPUSA-N 0 0 201.266 0.695 10 0 BCAERN Cc1cccc2nc(C(=O)NCCCO)cn21 ZINC000035200957 179227935 /nfs/dbraw/zinc/22/79/35/179227935.db2.gz HYRQVASIWSSEQI-UHFFFAOYSA-N 0 0 233.271 0.755 10 0 BCAERN CC(=O)c1cn(CC2CC3(C2)OCCO3)nn1 ZINC000616568409 347447131 /nfs/dbraw/zinc/44/71/31/347447131.db2.gz ACKYBMBJNRGGOK-UHFFFAOYSA-N 0 0 237.259 0.634 10 0 BCAERN Nc1nc(Cn2ccccc2=O)cs1 ZINC000036732556 347447900 /nfs/dbraw/zinc/44/79/00/347447900.db2.gz BYJWIYGWYHXBOR-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN C[C@@H](c1nccs1)n1cnnc1CO ZINC000149774524 347516954 /nfs/dbraw/zinc/51/69/54/347516954.db2.gz WHFDNXMVHFXHCI-LURJTMIESA-N 0 0 210.262 0.836 10 0 BCAERN Nc1ccc2cc([C@H](O)CO)cnc2c1 ZINC000149784878 347518325 /nfs/dbraw/zinc/51/83/25/347518325.db2.gz YKPSJGMOPLDVMY-LLVKDONJSA-N 0 0 204.229 0.843 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616956918 347529881 /nfs/dbraw/zinc/52/98/81/347529881.db2.gz GDLPUNQEKYNTEL-OPRDCNLKSA-N 0 0 224.304 0.673 10 0 BCAERN CC(C)(CC(=O)N[C@@H]1CCNC1=O)C1CC1 ZINC000616957086 347530604 /nfs/dbraw/zinc/53/06/04/347530604.db2.gz ISWBIXVZPGBIQF-SECBINFHSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C12CCC(CC1)C2 ZINC000616959026 347533413 /nfs/dbraw/zinc/53/34/13/347533413.db2.gz LRMKOWCCSOCCFO-NBBOBHDQSA-N 0 0 222.288 0.571 10 0 BCAERN CCc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000616960317 347534636 /nfs/dbraw/zinc/53/46/36/347534636.db2.gz CDNKHPPZQWTXJJ-LLVKDONJSA-N 0 0 232.283 0.867 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000616962371 347537199 /nfs/dbraw/zinc/53/71/99/347537199.db2.gz KTTNHPWBPQOMSA-XAVMHZPKSA-N 0 0 208.261 0.037 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H]1CCNC1=O ZINC000616962362 347537494 /nfs/dbraw/zinc/53/74/94/347537494.db2.gz KSUSRLRTCHHBGB-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN CC(C)C(C)(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000577235680 365895291 /nfs/dbraw/zinc/89/52/91/365895291.db2.gz JBFWGEGJTBRBBW-MRVPVSSYSA-N 0 0 212.293 0.673 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCNC1=O)C(C)(C)C ZINC000616963992 347542428 /nfs/dbraw/zinc/54/24/28/347542428.db2.gz FEGJIOVUBCSCLW-JGVFFNPUSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H]1CCNC1=O ZINC000616963949 347542532 /nfs/dbraw/zinc/54/25/32/347542532.db2.gz DRLMIJYLAATQDQ-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN CC(C)(C)CCC(=O)N[C@@H]1CCNC1=O ZINC000616964794 347542981 /nfs/dbraw/zinc/54/29/81/347542981.db2.gz PAFVSFRDKJMXAW-MRVPVSSYSA-N 0 0 212.293 0.817 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012175858 347602028 /nfs/dbraw/zinc/60/20/28/347602028.db2.gz ONSZMORFQQIWCM-SCZZXKLOSA-N 0 0 248.348 0.661 10 0 BCAERN CN(C)Nc1cc(C(N)=O)c(N)cc1F ZINC000149947612 347573942 /nfs/dbraw/zinc/57/39/42/347573942.db2.gz CRBGYCHTKZYVKR-UHFFFAOYSA-N 0 0 212.228 0.395 10 0 BCAERN NS(=O)(=O)/C=C/c1ccc(F)cn1 ZINC000149988205 347579468 /nfs/dbraw/zinc/57/94/68/347579468.db2.gz CVRPBYRCVGPWAC-ONEGZZNKSA-N 0 0 202.210 0.480 10 0 BCAERN COCc1cccc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616969409 347548975 /nfs/dbraw/zinc/54/89/75/347548975.db2.gz LEYABCUEAMJRDM-LLVKDONJSA-N 0 0 248.282 0.451 10 0 BCAERN O=C(Cc1cccc(F)c1)N[C@@H]1CCNC1=O ZINC000616971120 347550739 /nfs/dbraw/zinc/55/07/39/347550739.db2.gz MTUVPYDIOPGZMW-SNVBAGLBSA-N 0 0 236.246 0.373 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC000401704523 347607523 /nfs/dbraw/zinc/60/75/23/347607523.db2.gz PVINVNPIKWSPRD-APLZJWDSSA-N 0 0 225.288 0.108 10 0 BCAERN C[S@@](=N)(=O)C1CCS(=O)(=O)CC1 ZINC000616569403 347698598 /nfs/dbraw/zinc/69/85/98/347698598.db2.gz TXZRJGYWWXLKEL-LLVKDONJSA-N 0 0 211.308 0.240 10 0 BCAERN CC(C)(C)NC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380885 537992870 /nfs/dbraw/zinc/99/28/70/537992870.db2.gz ZVCZCDUQKJBLCA-RXMQYKEDSA-N 0 0 227.230 0.974 10 0 BCAERN C[C@H]1[C@](C)(CS(N)(=O)=O)[C@]1(F)Cl ZINC000669380810 537992902 /nfs/dbraw/zinc/99/29/02/537992902.db2.gz WRJHZXUXSLTQCW-ZLUOBGJFSA-N 0 0 215.677 0.836 10 0 BCAERN Cc1c(C(=O)[O-])nnn1[C@@H]1CC[C@H]([NH3+])C1 ZINC000669380861 537992989 /nfs/dbraw/zinc/99/29/89/537992989.db2.gz YYGANFJRFBMFPH-NKWVEPMBSA-N 0 0 210.237 0.337 10 0 BCAERN Cc1ccccc1Cn1c(=O)c(N)cn(C)c1=O ZINC000104302497 179292601 /nfs/dbraw/zinc/29/26/01/179292601.db2.gz SLNHYAYUCAIUEP-UHFFFAOYSA-N 0 0 245.282 0.486 10 0 BCAERN CCS(=O)(=O)NC1CCC(=O)CC1 ZINC000036880261 347961768 /nfs/dbraw/zinc/96/17/68/347961768.db2.gz WXJZLBHHEOCOMO-UHFFFAOYSA-N 0 0 205.279 0.437 10 0 BCAERN NC(=O)Cn1cc(NCc2ccccc2)cn1 ZINC000036998496 348000373 /nfs/dbraw/zinc/00/03/73/348000373.db2.gz DWDXXCQLTGVOQD-UHFFFAOYSA-N 0 0 230.271 0.981 10 0 BCAERN NNS(=O)(=O)c1cc(F)ccc1F ZINC000036961743 347981194 /nfs/dbraw/zinc/98/11/94/347981194.db2.gz IYHDTUODTDPAEJ-UHFFFAOYSA-N 0 0 208.189 0.117 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000281661134 179364933 /nfs/dbraw/zinc/36/49/33/179364933.db2.gz CADUDZMRFDVWNJ-NXEZZACHSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@H](CO)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000162036924 490137339 /nfs/dbraw/zinc/13/73/39/490137339.db2.gz TWGKYTACXGDLGZ-WPRPVWTQSA-N 0 0 201.266 0.554 10 0 BCAERN CNc1cc[nH+]c2[nH]c(=O)c(C(=O)[O-])cc12 ZINC000221902747 348194462 /nfs/dbraw/zinc/19/44/62/348194462.db2.gz AJFBHVCSSYWPTQ-UHFFFAOYSA-N 0 0 219.200 0.663 10 0 BCAERN COc1nc(S(C)(=O)=O)ccc1NC=O ZINC000223712299 348243086 /nfs/dbraw/zinc/24/30/86/348243086.db2.gz PWSPTYZQFBVOTD-UHFFFAOYSA-N 0 0 230.245 0.062 10 0 BCAERN CN([C@@H]1CCCC1=O)[C@H]1CCS(=O)(=O)C1 ZINC000037340358 348331149 /nfs/dbraw/zinc/33/11/49/348331149.db2.gz NVTRHUFTTJSCIV-DTWKUNHWSA-N 0 0 231.317 0.227 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H]1C(N)=S ZINC000251535138 362884772 /nfs/dbraw/zinc/88/47/72/362884772.db2.gz HAUVTYHNUXHBSR-RITPCOANSA-N 0 0 202.279 0.210 10 0 BCAERN CN1CCC(C(=O)[O-])([NH+]2CCCC2)CC1 ZINC000037359964 348368012 /nfs/dbraw/zinc/36/80/12/348368012.db2.gz YXWWIPDMNDVFMY-UHFFFAOYSA-N 0 0 212.293 0.631 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)c1cn(C)cn1 ZINC000669382122 538002418 /nfs/dbraw/zinc/00/24/18/538002418.db2.gz AJEXQUGUWLKXIM-ZJUUUORDSA-N 0 0 210.233 0.597 10 0 BCAERN Cc1ccnc(C(=O)N2CC(O)(C3CC3)C2)n1 ZINC000329945639 179418376 /nfs/dbraw/zinc/41/83/76/179418376.db2.gz XJWZARGDGCLCKP-UHFFFAOYSA-N 0 0 233.271 0.382 10 0 BCAERN Cc1ccnc(C)c1NS(=O)(=O)N(C)C ZINC000308874763 179419421 /nfs/dbraw/zinc/41/94/21/179419421.db2.gz CPIKZXAKXSKAMU-UHFFFAOYSA-N 0 0 229.305 0.917 10 0 BCAERN C[C@@H]1C[C@@]2(C[C@H](C)O1)NC(=S)NC2=O ZINC000251805097 362925928 /nfs/dbraw/zinc/92/59/28/362925928.db2.gz GLTDIVQDPBEGFB-KPCSLPGQSA-N 0 0 214.290 0.728 10 0 BCAERN CCSC1(CNC(=O)[C@H]2COCCN2)CC1 ZINC000595984742 348418872 /nfs/dbraw/zinc/41/88/72/348418872.db2.gz BSYXXPAQRFYJCE-SECBINFHSA-N 0 0 244.360 0.377 10 0 BCAERN COC(=O)c1c(C)cc(C)nc1C(N)=O ZINC000669382902 538004531 /nfs/dbraw/zinc/00/45/31/538004531.db2.gz FQVDMMZLSKBTIV-UHFFFAOYSA-N 0 0 208.217 0.584 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)OC[C@@H]1C ZINC000037374541 348390911 /nfs/dbraw/zinc/39/09/11/348390911.db2.gz XGRVNQWUEPFHCK-XHNCKOQMSA-N 0 0 201.266 0.959 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCOC[C@H]2OC ZINC000669382699 538004336 /nfs/dbraw/zinc/00/43/36/538004336.db2.gz JMFKGIJLGUJMKP-IEBDPFPHSA-N 0 0 230.260 0.513 10 0 BCAERN CNC(=O)Cc1ccc2oc(=O)[nH]c2c1 ZINC000725246042 538005465 /nfs/dbraw/zinc/00/54/65/538005465.db2.gz PYIWPFRCHPLKHH-UHFFFAOYSA-N 0 0 206.201 0.822 10 0 BCAERN COC(=O)[C@@H]1CCCN(c2cc(C#N)cnn2)C1 ZINC000396917398 349990546 /nfs/dbraw/zinc/99/05/46/349990546.db2.gz LQBPUNJTFXEQFE-SNVBAGLBSA-N 0 0 246.270 0.738 10 0 BCAERN NN=c1ncc(-c2ccc([N+](=O)[O-])cc2)n[n-]1 ZINC000216292057 349992869 /nfs/dbraw/zinc/99/28/69/349992869.db2.gz SFNUKVMPXSEUOF-UHFFFAOYSA-N 0 0 232.203 0.732 10 0 BCAERN COCOC[C@@H](C)/C=C/[C@@](C)(CO)C(=O)OC ZINC000584658708 490179422 /nfs/dbraw/zinc/17/94/22/490179422.db2.gz KWXNXTZGSIPILM-FANORHCKSA-N 0 0 246.303 0.971 10 0 BCAERN CCO[C@@H]1COCC[C@]12O[C@H]2C(=O)OC ZINC000669383082 538006254 /nfs/dbraw/zinc/00/62/54/538006254.db2.gz MOBUPOLEUAKOCQ-WEDXCCLWSA-N 0 0 216.233 0.122 10 0 BCAERN Cc1ccsc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110351638 179546206 /nfs/dbraw/zinc/54/62/06/179546206.db2.gz OTBORDCZBVIDQJ-QMMMGPOBSA-N 0 0 238.312 0.809 10 0 BCAERN Cn1nnnc1S[C@H]1CCC[C@@H]1O ZINC000037489824 348622361 /nfs/dbraw/zinc/62/23/61/348622361.db2.gz RYUILQJAEKZSJG-WDSKDSINSA-N 0 0 200.267 0.216 10 0 BCAERN COC[C@@H](CCO)NC(=O)C1CC(C)C1 ZINC000535941512 323194695 /nfs/dbraw/zinc/19/46/95/323194695.db2.gz BFKFOMWZPIBHPR-UDNWOFFPSA-N 0 0 215.293 0.546 10 0 BCAERN Cc1cnc(NCCC[C@H]([NH3+])C(=O)[O-])nc1 ZINC000002033677 179633907 /nfs/dbraw/zinc/63/39/07/179633907.db2.gz GZOFIWBTIKDAEJ-QMMMGPOBSA-N 0 0 224.264 0.389 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)c2nccnc2N)o1 ZINC000352873057 179646889 /nfs/dbraw/zinc/64/68/89/179646889.db2.gz HRLBQLNECLXSJN-SSDOTTSWSA-N 0 0 247.258 0.846 10 0 BCAERN Cc1cnccc1C(=O)N1CCO[C@H](CO)C1 ZINC000305669305 179689559 /nfs/dbraw/zinc/68/95/59/179689559.db2.gz LSIDARXUYFPDOL-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@]1(C)c1cnn(C)c1 ZINC000669383887 538012164 /nfs/dbraw/zinc/01/21/64/538012164.db2.gz WTLNERBWWKCCGX-MNOVXSKESA-N 0 0 224.260 0.987 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1cnc(N)c1 ZINC000725247670 538013920 /nfs/dbraw/zinc/01/39/20/538013920.db2.gz UERBQSSPDOOESO-ZETCQYMHSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1cnc(N)c1 ZINC000725247546 538012634 /nfs/dbraw/zinc/01/26/34/538012634.db2.gz PVGZYNPBRJLFOZ-JGVFFNPUSA-N 0 0 210.281 0.941 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1cnc(N)c1 ZINC000725247669 538012784 /nfs/dbraw/zinc/01/27/84/538012784.db2.gz UERBQSSPDOOESO-SSDOTTSWSA-N 0 0 210.281 0.941 10 0 BCAERN COCC(=O)N1CC[C@]2(CO)CCC[C@H]12 ZINC000669384091 538012849 /nfs/dbraw/zinc/01/28/49/538012849.db2.gz NOEFSOSPUIXDFL-ONGXEEELSA-N 0 0 213.277 0.396 10 0 BCAERN Cc1cnccc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000282259174 179694269 /nfs/dbraw/zinc/69/42/69/179694269.db2.gz WPBPUBBZTADSDQ-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN COCCC(=O)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000669384316 538015439 /nfs/dbraw/zinc/01/54/39/538015439.db2.gz SNLLWNURTWPYMD-CMPLNLGQSA-N 0 0 227.304 0.786 10 0 BCAERN CC[C@@H](C(N)=O)n1c(C)c(N)ccc1=O ZINC000725248748 538017213 /nfs/dbraw/zinc/01/72/13/538017213.db2.gz DJNUIBZWBGYBHU-QMMMGPOBSA-N 0 0 209.249 0.175 10 0 BCAERN CC[C@@]1(C(=O)OC)OC12CC(OC)C2 ZINC000669384560 538016867 /nfs/dbraw/zinc/01/68/67/538016867.db2.gz YCXPEYNKSPCBSU-GDRRJGKNSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1cnn(C)c1[C@H]1NC(=O)[C@@H]2CCCCN21 ZINC000285172431 179724219 /nfs/dbraw/zinc/72/42/19/179724219.db2.gz PWAOUKZWDRVLDH-ONGXEEELSA-N 0 0 234.303 0.711 10 0 BCAERN Cc1cc(N)nn1Cc1cnc(C)cn1 ZINC000725249537 538021566 /nfs/dbraw/zinc/02/15/66/538021566.db2.gz WDYPSPDYCRRYPV-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN Cc1cnn([C@H]2CCCN(C(=O)[C@H](C)O)C2)c1 ZINC000136960201 179748171 /nfs/dbraw/zinc/74/81/71/179748171.db2.gz OHWUJCYOPFISEB-QWRGUYRKSA-N 0 0 237.303 0.736 10 0 BCAERN COC(=O)c1cn(CCC[C@H](C)O)nn1 ZINC000308881122 349017843 /nfs/dbraw/zinc/01/78/43/349017843.db2.gz FABGGJPYOXGYEM-ZETCQYMHSA-N 0 0 213.237 0.226 10 0 BCAERN Cc1cc(CSC[C@H](O)CO)ccn1 ZINC000598710834 349024422 /nfs/dbraw/zinc/02/44/22/349024422.db2.gz QVNLLPLDEINXIK-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN CCC[C@H](C)NC(=O)Cn1cc(N)nn1 ZINC000725249944 538022705 /nfs/dbraw/zinc/02/27/05/538022705.db2.gz QXGJBOQIMFNGKE-ZETCQYMHSA-N 0 0 211.269 0.165 10 0 BCAERN CCn1cc(Cn2cnc(N)n2)c(C)n1 ZINC000725249829 538023474 /nfs/dbraw/zinc/02/34/74/538023474.db2.gz JVBOHZCGMQPRJJ-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN C[C@@H](C(=O)N1CCCC1)n1ncc(N)n1 ZINC000725250306 538024725 /nfs/dbraw/zinc/02/47/25/538024725.db2.gz GQHXHTGVSALSRL-ZETCQYMHSA-N 0 0 209.253 0.044 10 0 BCAERN COC(=O)c1nccc(N2CC=CCN2)n1 ZINC000599112941 349099421 /nfs/dbraw/zinc/09/94/21/349099421.db2.gz SODXQFTTXNRIEV-UHFFFAOYSA-N 0 0 220.232 0.144 10 0 BCAERN Nc1cnn(C[C@@H]2CCC3(CCC3)O2)n1 ZINC000725250320 538024772 /nfs/dbraw/zinc/02/47/72/538024772.db2.gz GXXGPBFQHRTUMJ-QMMMGPOBSA-N 0 0 208.265 0.962 10 0 BCAERN COc1ccncc1Cn1ncc(N)n1 ZINC000725250198 538024858 /nfs/dbraw/zinc/02/48/58/538024858.db2.gz AWQGGTQYQYUMFW-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CCn1cc(Cn2cc(C)c(N)n2)nn1 ZINC000725250089 538025188 /nfs/dbraw/zinc/02/51/88/538025188.db2.gz XGOUJVQJLBRVNQ-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN Nc1cnn(CCOCC(F)(F)F)n1 ZINC000725250433 538026918 /nfs/dbraw/zinc/02/69/18/538026918.db2.gz IQPIDSOKILJBOW-UHFFFAOYSA-N 0 0 210.159 0.439 10 0 BCAERN Cc1cc(Cn2ncc(N)n2)c(C)nn1 ZINC000725250465 538026033 /nfs/dbraw/zinc/02/60/33/538026033.db2.gz JMTJHXFKKGNLAC-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN COc1cccc(Cn2ncc(N)n2)n1 ZINC000725250469 538026130 /nfs/dbraw/zinc/02/61/30/538026130.db2.gz JRXZLMUBIFKFQN-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CCC(C)(C)NC(=O)Cn1ncc(N)n1 ZINC000725251308 538029372 /nfs/dbraw/zinc/02/93/72/538029372.db2.gz YUNRWFHMZJOGNX-UHFFFAOYSA-N 0 0 211.269 0.165 10 0 BCAERN COC(=O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251041 538029469 /nfs/dbraw/zinc/02/94/69/538029469.db2.gz UHVLEUIJFAZCKP-LURJTMIESA-N 0 0 232.261 0.021 10 0 BCAERN CC(C)S(=O)(=O)CCCn1ncc(N)n1 ZINC000725251153 538029810 /nfs/dbraw/zinc/02/98/10/538029810.db2.gz XQEHLJAZSPCKLT-UHFFFAOYSA-N 0 0 232.309 0.074 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCC[C@@H](O)C2)c1 ZINC000725252324 538033761 /nfs/dbraw/zinc/03/37/61/538033761.db2.gz QOTKAVLYOOMAKH-RKDXNWHRSA-N 0 0 244.316 0.763 10 0 BCAERN CO[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 ZINC000022062901 349271879 /nfs/dbraw/zinc/27/18/79/349271879.db2.gz VSLFAGQONKVTAA-DCAQKATOSA-N 0 0 244.243 0.409 10 0 BCAERN CC(C)[C@@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000300846543 349361947 /nfs/dbraw/zinc/36/19/47/349361947.db2.gz GGJKZUSRZNCKSZ-VIFPVBQESA-N 0 0 201.266 0.552 10 0 BCAERN Cc1nc(CN(C)c2nccnc2N(C)C)no1 ZINC000302191519 179950990 /nfs/dbraw/zinc/95/09/90/179950990.db2.gz LNODLZNGBWBRNI-UHFFFAOYSA-N 0 0 248.290 0.870 10 0 BCAERN C[C@H](N)C(=O)c1c(Br)nnn1C ZINC000216865918 350019976 /nfs/dbraw/zinc/01/99/76/350019976.db2.gz FLZKLNIKDKCZAH-VKHMYHEASA-N 0 0 233.069 0.108 10 0 BCAERN Cc1nc(CC(C)C)c2c(=O)[nH]cnn12 ZINC000032915179 179930707 /nfs/dbraw/zinc/93/07/07/179930707.db2.gz NNDLNAQYNWDYDZ-UHFFFAOYSA-N 0 0 206.249 0.925 10 0 BCAERN Nc1cc(C(=O)NCC[C@@H]2CCCO2)[nH]n1 ZINC000070647022 350039389 /nfs/dbraw/zinc/03/93/89/350039389.db2.gz HXIBWAZUZGCPGT-ZETCQYMHSA-N 0 0 224.264 0.291 10 0 BCAERN CCOCc1c(N)n(CC)nc1C(=O)OC ZINC000725254630 538047950 /nfs/dbraw/zinc/04/79/50/538047950.db2.gz IGQGFTWQSIHEOU-UHFFFAOYSA-N 0 0 227.264 0.808 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]2C[C@@H]21)[C@@H]1CNC(=O)C1 ZINC000618510781 350052893 /nfs/dbraw/zinc/05/28/93/350052893.db2.gz ZPUQTIOECNNCDI-RCWTZXSCSA-N 0 0 236.315 0.675 10 0 BCAERN Nc1cccc([C@@H]2CCN(S(N)(=O)=O)C2)c1 ZINC000616613726 350060451 /nfs/dbraw/zinc/06/04/51/350060451.db2.gz YDSSRIGIXCOZOL-SECBINFHSA-N 0 0 241.316 0.262 10 0 BCAERN C[C@H]([NH3+])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21 ZINC000022048664 350067668 /nfs/dbraw/zinc/06/76/68/350067668.db2.gz LFRBCLJVMRACEC-JBDRJPRFSA-N 0 0 226.276 0.188 10 0 in-vitro BCAERN O=C([O-])c1cncnc1N1CCn2ccnc2C1 ZINC000302371706 350083302 /nfs/dbraw/zinc/08/33/02/350083302.db2.gz NETAFBUUQDGPBM-UHFFFAOYSA-N 0 0 245.242 0.392 10 0 BCAERN CCOC(=O)c1c(C)cn(C)c1CC(N)=O ZINC000309156458 350108803 /nfs/dbraw/zinc/10/88/03/350108803.db2.gz FRBJQATVPBWNEP-UHFFFAOYSA-N 0 0 224.260 0.538 10 0 BCAERN Cc1nc(NCC[NH+](C)C)ncc1C(=O)[O-] ZINC000072416073 180017580 /nfs/dbraw/zinc/01/75/80/180017580.db2.gz NGTRGZDQUSUCEZ-UHFFFAOYSA-N 0 0 224.264 0.457 10 0 BCAERN Cc1nn2c(cc(Br)nc2=O)[nH]1 ZINC000082349699 180075995 /nfs/dbraw/zinc/07/59/95/180075995.db2.gz PWIAPSHJDZARBO-UHFFFAOYSA-N 0 0 229.037 0.489 10 0 BCAERN Cc1nc2cc(C[C@@H]([NH3+])C(=O)[O-])ccc2[nH]1 ZINC000082287603 180080487 /nfs/dbraw/zinc/08/04/87/180080487.db2.gz UQPFCVPREPFMNJ-MRVPVSSYSA-N 0 0 219.244 0.826 10 0 BCAERN Cc1cccnc1C(=O)NCC(N)=S ZINC000051813074 350134429 /nfs/dbraw/zinc/13/44/29/350134429.db2.gz NVGNUVNRCLFLQI-UHFFFAOYSA-N 0 0 209.274 0.406 10 0 BCAERN Cc1nc2cc(N)nc(Br)n2n1 ZINC000082351220 180081236 /nfs/dbraw/zinc/08/12/36/180081236.db2.gz UAZDJQFRUYYVRG-UHFFFAOYSA-N 0 0 228.053 0.777 10 0 BCAERN CCC[C@@]1(C)C(=O)CS(=O)(=O)N1C ZINC000725256618 538057627 /nfs/dbraw/zinc/05/76/27/538057627.db2.gz YENQVIJKKSZXON-QMMMGPOBSA-N 0 0 205.279 0.390 10 0 BCAERN CSc1ncc(-c2cnn(C)c2)nn1 ZINC000220040762 350158620 /nfs/dbraw/zinc/15/86/20/350158620.db2.gz MIRIHCBPMLQMNC-UHFFFAOYSA-N 0 0 207.262 0.994 10 0 BCAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)C1CC1 ZINC000081581508 180111704 /nfs/dbraw/zinc/11/17/04/180111704.db2.gz BKFLTDXQFXXFFA-VIFPVBQESA-N 0 0 220.276 0.948 10 0 BCAERN Cc1nc2ccccc2nc1C[C@H](O)CO ZINC000022063037 180105477 /nfs/dbraw/zinc/10/54/77/180105477.db2.gz CCBIPYAGMOPMCW-VIFPVBQESA-N 0 0 218.256 0.834 10 0 in-vitro BCAERN CCCCC(=O)NC(=S)N1CCOCC1 ZINC000040898050 168616562 /nfs/dbraw/zinc/61/65/62/168616562.db2.gz UHGBUXTVDWMRGB-UHFFFAOYSA-N 0 0 230.333 0.910 10 0 BCAERN CO[C@H](C)C(=O)[C@@H](C)C(=O)[C@@H]1CCOC1 ZINC000725257290 538064750 /nfs/dbraw/zinc/06/47/50/538064750.db2.gz NPJIZJWJZCLBPI-IWSPIJDZSA-N 0 0 214.261 0.832 10 0 BCAERN CO[C@@H](C)C(=O)C=C(O)[C@@H]1CCOC1 ZINC000725257481 538062704 /nfs/dbraw/zinc/06/27/04/538062704.db2.gz RJBBIXXRUQWQKT-JGVFFNPUSA-N 0 0 200.234 0.586 10 0 BCAERN COCc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257727 538067002 /nfs/dbraw/zinc/06/70/02/538067002.db2.gz VHNSMASECXRPBK-UHFFFAOYSA-N 0 0 236.231 0.375 10 0 BCAERN Cc1ncc(N)cc1C(=O)N(C)C[C@H](C)O ZINC000051817148 180163586 /nfs/dbraw/zinc/16/35/86/180163586.db2.gz NUIOTCORXUNWII-ZETCQYMHSA-N 0 0 223.276 0.425 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CC[C@@H](O)C1 ZINC000061707241 180164019 /nfs/dbraw/zinc/16/40/19/180164019.db2.gz INKANUHZUFHIPJ-SECBINFHSA-N 0 0 221.260 0.179 10 0 BCAERN Cc1ncc(S(N)(=O)=O)cc1OC1CC1 ZINC000095724831 180172424 /nfs/dbraw/zinc/17/24/24/180172424.db2.gz GYNKSZWZTFMVHE-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000604805412 350189067 /nfs/dbraw/zinc/18/90/67/350189067.db2.gz MOLNWYLPTUUUAY-GHMZBOCLSA-N 0 0 243.351 0.805 10 0 BCAERN Cn1nccc1[C@@H](O)Cc1nc(C2CC2)no1 ZINC000725257904 538070321 /nfs/dbraw/zinc/07/03/21/538070321.db2.gz ZQAUBHQEBZOIFT-VIFPVBQESA-N 0 0 234.259 0.957 10 0 BCAERN Cc1nccc(NC(=O)N2CC(O)(C3CC3)C2)n1 ZINC000333059247 180196285 /nfs/dbraw/zinc/19/62/85/180196285.db2.gz SBDBADRGVWLLTO-UHFFFAOYSA-N 0 0 248.286 0.774 10 0 BCAERN Cc1ncc2c(c1O)[C@H](N1CCOCC1)OC2 ZINC000038392660 180177220 /nfs/dbraw/zinc/17/72/20/180177220.db2.gz WBUUALONSKFMFD-GFCCVEGCSA-N 0 0 236.271 0.957 10 0 BCAERN Cc1nc2nnc(-c3ccnc(C)n3)c(C)n2n1 ZINC000072452394 180180754 /nfs/dbraw/zinc/18/07/54/180180754.db2.gz QCWSDBKLJYJHNM-UHFFFAOYSA-N 0 0 241.258 0.902 10 0 BCAERN Cn1[n-]nnc1=N[C@H](CCC[NH3+])c1ccccc1 ZINC000386229517 362952258 /nfs/dbraw/zinc/95/22/58/362952258.db2.gz AEILFXZUWBKXIR-LLVKDONJSA-N 0 0 246.318 0.524 10 0 BCAERN CCC(C)(C)NC(=O)N=S1(=O)CCNCC1 ZINC000725261201 538085570 /nfs/dbraw/zinc/08/55/70/538085570.db2.gz ULGNIGYVNMRLNX-UHFFFAOYSA-N 0 0 247.364 0.956 10 0 BCAERN Cc1nccn1CCOC(=O)c1cc(N)cn1C ZINC000049331539 180261559 /nfs/dbraw/zinc/26/15/59/180261559.db2.gz NHUSCOMVKBTRGC-UHFFFAOYSA-N 0 0 248.286 0.969 10 0 BCAERN Cc1nccn1CCn1cccc(N)c1=O ZINC000050445738 180263986 /nfs/dbraw/zinc/26/39/86/180263986.db2.gz XTFMPNBORLSSRJ-UHFFFAOYSA-N 0 0 218.260 0.636 10 0 BCAERN NOCc1cn(Cc2cccnc2)nn1 ZINC000725260397 538082428 /nfs/dbraw/zinc/08/24/28/538082428.db2.gz RFHQRAAIVCGPHS-UHFFFAOYSA-N 0 0 205.221 0.112 10 0 BCAERN Cc1cc(O)c(C(N)=O)c(C(F)(F)F)n1 ZINC000223366901 350274373 /nfs/dbraw/zinc/27/43/73/350274373.db2.gz PGGCJVUZABWCJW-UHFFFAOYSA-N 0 0 220.150 0.801 10 0 BCAERN Cc1ncncc1C(=O)N1C[C@H]2CC[C@@H](C1)O2 ZINC000329772747 180292923 /nfs/dbraw/zinc/29/29/23/180292923.db2.gz KXLRJKJJMVYMIJ-AOOOYVTPSA-N 0 0 233.271 0.788 10 0 BCAERN CC(C)C[NH+]1CCN(C[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC000725265266 538091487 /nfs/dbraw/zinc/09/14/87/538091487.db2.gz VOIHUGKREAWHEG-NWDGAFQWSA-N 0 0 240.347 0.981 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCOCC1 ZINC000126526874 490502737 /nfs/dbraw/zinc/50/27/37/490502737.db2.gz POXYDIYSGBQGDY-IUCAKERBSA-N 0 0 214.265 0.206 10 0 BCAERN Cc1nn(C)c(N[C@@H]2CCCNC2=O)c1N ZINC000050397397 180360118 /nfs/dbraw/zinc/36/01/18/180360118.db2.gz LESLZNSLTSXOHP-SSDOTTSWSA-N 0 0 223.280 0.001 10 0 BCAERN Cc1nn(C)c(N2CCCC[C@H]2CO)c1N ZINC000042432188 180354651 /nfs/dbraw/zinc/35/46/51/180354651.db2.gz NNNXENFXGRSTSN-VIFPVBQESA-N 0 0 224.308 0.662 10 0 BCAERN Cc1nn(C)c(NCC(=O)NC2CC2)c1N ZINC000036782205 180359090 /nfs/dbraw/zinc/35/90/90/180359090.db2.gz WZSCLIIZVIKXPY-UHFFFAOYSA-N 0 0 223.280 0.001 10 0 BCAERN Cc1nn(C)c(OC[C@H]2CCCO2)c1N ZINC000036749521 180359504 /nfs/dbraw/zinc/35/95/04/180359504.db2.gz SSKJNSNLIBPTLT-MRVPVSSYSA-N 0 0 211.265 0.869 10 0 BCAERN CCOC(=O)C(=COC)C(=O)OCC ZINC000033506539 350453631 /nfs/dbraw/zinc/45/36/31/350453631.db2.gz LQAWZEZWVLAIHL-UHFFFAOYSA-N 0 0 202.206 0.643 10 0 BCAERN CC(C)[N@@H+]1CCO[C@@H](c2nnn[n-]2)CC1 ZINC000616592522 350464802 /nfs/dbraw/zinc/46/48/02/350464802.db2.gz BIKVSWRHHBGNAS-MRVPVSSYSA-N 0 0 211.269 0.372 10 0 BCAERN CON(C)C(=O)C1CCC2(CC1)OCCO2 ZINC000034616258 350471975 /nfs/dbraw/zinc/47/19/75/350471975.db2.gz OYSBVBIAZACMHG-UHFFFAOYSA-N 0 0 229.276 0.940 10 0 BCAERN COC[C@@H](C)CC(=O)N1CC[C@@H](CCO)C1 ZINC000162960816 350485701 /nfs/dbraw/zinc/48/57/01/350485701.db2.gz XRHCAMJAXGILHH-QWRGUYRKSA-N 0 0 229.320 0.890 10 0 BCAERN Cc1nn([C@@H]2CCCCNC2=O)c(C)c1N ZINC000019869484 180392180 /nfs/dbraw/zinc/39/21/80/180392180.db2.gz DBFKNMUXQIWYCW-SECBINFHSA-N 0 0 222.292 0.923 10 0 BCAERN Cc1nn2cc(C(=O)NC3CC3)nc2s1 ZINC000077912780 180394400 /nfs/dbraw/zinc/39/44/00/180394400.db2.gz LCZPFAYZSCGQQU-UHFFFAOYSA-N 0 0 222.273 0.991 10 0 BCAERN Cc1nn2c(CNC3CC3)nnc2s1 ZINC000082533256 180395110 /nfs/dbraw/zinc/39/51/10/180395110.db2.gz IESYRPCXIJRDFF-UHFFFAOYSA-N 0 0 209.278 0.746 10 0 BCAERN Cc1nn(CC(=O)Nc2cnn(C)c2)c(C)c1N ZINC000035737315 180385678 /nfs/dbraw/zinc/38/56/78/180385678.db2.gz LXPPZJYWUYWJJJ-UHFFFAOYSA-N 0 0 248.290 0.454 10 0 BCAERN Cc1nn(CC(=O)Nc2cn[nH]c2)c(C)c1N ZINC000035763439 180386658 /nfs/dbraw/zinc/38/66/58/180386658.db2.gz NFZCZTBDOLAMNV-UHFFFAOYSA-N 0 0 234.263 0.444 10 0 BCAERN Cc1nn(C[C@H]([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588324 180390864 /nfs/dbraw/zinc/39/08/64/180390864.db2.gz HACHDMGJKQSVRH-LURJTMIESA-N 0 0 217.656 0.565 10 0 BCAERN CC(C)(C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000606276061 490562092 /nfs/dbraw/zinc/56/20/92/490562092.db2.gz ZOVUBPAMJITBKS-YUMQZZPRSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](NC1=N[C@H](C)C[C@@H](C)S1)C(N)=O ZINC000228142407 350529778 /nfs/dbraw/zinc/52/97/78/350529778.db2.gz IDIRZJAVJBACCX-FSDSQADBSA-N 0 0 215.322 0.720 10 0 BCAERN Cc1nnc(-n2nnc(C=O)c2C)s1 ZINC000062426336 180396624 /nfs/dbraw/zinc/39/66/24/180396624.db2.gz SWYWAPBHUAVZOC-UHFFFAOYSA-N 0 0 209.234 0.548 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cncnc2)C1 ZINC000616596862 350637880 /nfs/dbraw/zinc/63/78/80/350637880.db2.gz DBWILJYFADNNIP-JTQLQIEISA-N 0 0 237.259 0.659 10 0 BCAERN OCCN1CCO[C@@H](c2cocn2)CC1 ZINC000616596148 350629709 /nfs/dbraw/zinc/62/97/09/350629709.db2.gz QKXZANHWZVPHIX-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN C[C@H](O)[C@H]1CCN(c2nc(N)ns2)C1 ZINC000159488546 350631763 /nfs/dbraw/zinc/63/17/63/350631763.db2.gz LPPMAKAYPCBNOO-WDSKDSINSA-N 0 0 214.294 0.327 10 0 BCAERN Cn1cc(N)c(N2CCCC3(C2)OCCO3)n1 ZINC000231660944 350632284 /nfs/dbraw/zinc/63/22/84/350632284.db2.gz ZURSKEUTYFIWFI-UHFFFAOYSA-N 0 0 238.291 0.346 10 0 BCAERN Cc1noc(CCC(=O)NC(C)(C)CO)n1 ZINC000035607700 180480485 /nfs/dbraw/zinc/48/04/85/180480485.db2.gz MIPOKCDCENVREY-UHFFFAOYSA-N 0 0 227.264 0.198 10 0 BCAERN CCN(CC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000096484162 350678031 /nfs/dbraw/zinc/67/80/31/350678031.db2.gz CSHWGQWKANQLQN-VIFPVBQESA-N 0 0 210.277 0.381 10 0 BCAERN CC(C)(C)c1nc(NCCS(C)(=O)=O)no1 ZINC000302161802 191119454 /nfs/dbraw/zinc/11/94/54/191119454.db2.gz YPMJWYOSRSLQNY-UHFFFAOYSA-N 0 0 247.320 0.824 10 0 BCAERN OCCn1ccnc1I ZINC000306673046 350817800 /nfs/dbraw/zinc/81/78/00/350817800.db2.gz MSRGYESROGRMSP-UHFFFAOYSA-N 0 0 238.028 0.480 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H](F)C1 ZINC000563329496 350821507 /nfs/dbraw/zinc/82/15/07/350821507.db2.gz IHCFZFFCCIMRPN-YUMQZZPRSA-N 0 0 214.240 0.083 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1cnoc1 ZINC000616606494 350798448 /nfs/dbraw/zinc/79/84/48/350798448.db2.gz DYIAHDFDBCAASZ-SSDOTTSWSA-N 0 0 217.250 0.015 10 0 BCAERN CCOC(=O)N1CCC[C@H]1S(C)(=O)=O ZINC000616607963 350801862 /nfs/dbraw/zinc/80/18/62/350801862.db2.gz ZNAVVWHLTQCXBS-SSDOTTSWSA-N 0 0 221.278 0.609 10 0 BCAERN NC(=O)N1CCC[C@H]1c1cccc(N)n1 ZINC000616609464 350802646 /nfs/dbraw/zinc/80/26/46/350802646.db2.gz BJJYKTAHZJIHAG-QMMMGPOBSA-N 0 0 206.249 0.879 10 0 BCAERN Nc1cccc([C@@H]2CCCN2S(N)(=O)=O)n1 ZINC000616609649 350803650 /nfs/dbraw/zinc/80/36/50/350803650.db2.gz DDNPMXBJKUPFAL-QMMMGPOBSA-N 0 0 242.304 0.004 10 0 BCAERN NC(=O)c1ccc([C@H]2CCN(C(N)=O)C2)cc1 ZINC000616610911 350806698 /nfs/dbraw/zinc/80/66/98/350806698.db2.gz HHKIRZZHLWJSHR-JTQLQIEISA-N 0 0 233.271 0.654 10 0 BCAERN NC(=O)N1CC[C@H](c2cccnc2N)C1 ZINC000616610891 350806774 /nfs/dbraw/zinc/80/67/74/350806774.db2.gz GVGFSOZQXYTQDN-ZETCQYMHSA-N 0 0 206.249 0.532 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cccnn2)C1 ZINC000616610902 350807103 /nfs/dbraw/zinc/80/71/03/350807103.db2.gz HFRHSTZXPYCIAX-QMMMGPOBSA-N 0 0 227.289 0.226 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1OC(F)(F)F ZINC000616610880 350807119 /nfs/dbraw/zinc/80/71/19/350807119.db2.gz YUYLLQALOVEQBW-RXMQYKEDSA-N 0 0 233.211 0.904 10 0 BCAERN Nc1ccc([C@@H]2CCCN2S(N)(=O)=O)cc1 ZINC000616610225 350808565 /nfs/dbraw/zinc/80/85/65/350808565.db2.gz UIVWOMOWSJHADG-JTQLQIEISA-N 0 0 241.316 0.609 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cnco2)C1 ZINC000616611032 350809820 /nfs/dbraw/zinc/80/98/20/350809820.db2.gz IILYXLIVYCISIJ-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN NC(=O)N1CC[C@@H](c2cccc(N)n2)C1 ZINC000616611175 350810112 /nfs/dbraw/zinc/81/01/12/350810112.db2.gz AZDYCSFAWQEEEH-SSDOTTSWSA-N 0 0 206.249 0.532 10 0 BCAERN O=S(=O)(c1ncc[n-]1)N1C[C@@H]2CCC[C@@H]21 ZINC000632107320 350813509 /nfs/dbraw/zinc/81/35/09/350813509.db2.gz UVSZCCVIRLNECP-YUMQZZPRSA-N 0 0 227.289 0.583 10 0 BCAERN CN[C@H](c1nc[nH]n1)c1cc(C)ns1 ZINC000306682158 350838008 /nfs/dbraw/zinc/83/80/08/350838008.db2.gz QIVCQPDNUCBDBU-ZETCQYMHSA-N 0 0 209.278 0.878 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cccnn2)C1 ZINC000616617437 350868216 /nfs/dbraw/zinc/86/82/16/350868216.db2.gz DDZHWJOCEFWBCE-VIFPVBQESA-N 0 0 241.316 0.616 10 0 BCAERN Cc1n[nH]cc1NS(=O)(=O)C(C)C ZINC000306694376 350846611 /nfs/dbraw/zinc/84/66/11/350846611.db2.gz SULVNAQYMPVUGM-UHFFFAOYSA-N 0 0 203.267 0.868 10 0 BCAERN CO[C@H]1COCC[C@@]12CC(=O)CCO2 ZINC000306698422 350847928 /nfs/dbraw/zinc/84/79/28/350847928.db2.gz CMRWRRCQGSVNBW-VHSXEESVSA-N 0 0 200.234 0.540 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cn[nH]c1 ZINC000616615527 350848260 /nfs/dbraw/zinc/84/82/60/350848260.db2.gz AELCOCDGLPVSNX-VIFPVBQESA-N 0 0 229.305 0.896 10 0 BCAERN COc1nc([C@H](O)c2nc[nH]n2)cs1 ZINC000306706683 350854424 /nfs/dbraw/zinc/85/44/24/350854424.db2.gz MDBGFQBRYCTCDV-YFKPBYRVSA-N 0 0 212.234 0.352 10 0 BCAERN CCN1CC(=O)N[C@]12CCCSC2 ZINC000306708062 350856806 /nfs/dbraw/zinc/85/68/06/350856806.db2.gz NNSKDOJKSWPWAX-SECBINFHSA-N 0 0 200.307 0.661 10 0 BCAERN COC(=O)N1CCC[C@H](c2cn[nH]n2)C1 ZINC000616617567 350869027 /nfs/dbraw/zinc/86/90/27/350869027.db2.gz UGOSWEMRNSWKFL-ZETCQYMHSA-N 0 0 210.237 0.751 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cnco2)C1 ZINC000616617535 350869197 /nfs/dbraw/zinc/86/91/97/350869197.db2.gz HGZJEKNYBQJXJO-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN CCS(=O)(=O)[C@@H](C)c1nncn1C ZINC000306676646 350828484 /nfs/dbraw/zinc/82/84/84/350828484.db2.gz WRTBBGAMSMWHPN-LURJTMIESA-N 0 0 203.267 0.311 10 0 BCAERN CN(Cc1nncn1C)C(=O)C(F)(F)F ZINC000306732424 350900618 /nfs/dbraw/zinc/90/06/18/350900618.db2.gz RZSKLZDGOZEGMC-UHFFFAOYSA-N 0 0 222.170 0.336 10 0 BCAERN CSCCN1C(=O)NC[C@H](C)C1=O ZINC000306734960 350903644 /nfs/dbraw/zinc/90/36/44/350903644.db2.gz VKXWSQWVPZLCAW-LURJTMIESA-N 0 0 202.279 0.537 10 0 BCAERN COC(=O)[C@@H](C)N1CCSC[C@H]1C ZINC000251833380 350904770 /nfs/dbraw/zinc/90/47/70/350904770.db2.gz PTMMMTZVEXSXMJ-HTQZYQBOSA-N 0 0 203.307 0.985 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@@H]2CCC[C@H]2N1 ZINC000251929540 350906616 /nfs/dbraw/zinc/90/66/16/350906616.db2.gz ZCXZGPLEOACROX-IWSPIJDZSA-N 0 0 203.307 0.704 10 0 BCAERN O=C1CN[C@@]2(CCC[C@H](C(F)F)C2)N1 ZINC000306736274 350907290 /nfs/dbraw/zinc/90/72/90/350907290.db2.gz XHIYZFHHVOJYOY-RCOVLWMOSA-N 0 0 204.220 0.857 10 0 BCAERN Nc1c(Cl)ncn(Cc2cn[nH]c2)c1=O ZINC000306736809 350908304 /nfs/dbraw/zinc/90/83/04/350908304.db2.gz XVZWVRISALBCDT-UHFFFAOYSA-N 0 0 225.639 0.250 10 0 BCAERN CC(C)[C@@H](CO)N1C[C@H](C)CS1(=O)=O ZINC000252806997 350915491 /nfs/dbraw/zinc/91/54/91/350915491.db2.gz IBEXASZKJGQMEM-DTWKUNHWSA-N 0 0 221.322 0.285 10 0 BCAERN O=C1CCC[C@@H]1CN1CCOC[C@H]1CO ZINC000253069864 350918770 /nfs/dbraw/zinc/91/87/70/350918770.db2.gz LYIFRIAVNSWYIP-NXEZZACHSA-N 0 0 213.277 0.049 10 0 BCAERN Cc1oc(CN2CC[NH2+]CC2)cc1C(=O)[O-] ZINC000042490572 180532131 /nfs/dbraw/zinc/53/21/31/180532131.db2.gz YEGSAYGENHTBEV-UHFFFAOYSA-N 0 0 224.260 0.691 10 0 BCAERN COc1ccc(N[S@@](C)=O)c(N)c1 ZINC000306717823 350878115 /nfs/dbraw/zinc/87/81/15/350878115.db2.gz HWHZZOOZCLEFSX-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN C[C@@H]1CC[C@@H]1[N@H+](C)[C@]1(C(=O)[O-])CCOC1 ZINC000306720630 350879367 /nfs/dbraw/zinc/87/93/67/350879367.db2.gz CXLZVVRZOGDHDC-WCABBAIRSA-N 0 0 213.277 0.960 10 0 BCAERN O[C@@H]1CON(c2ncc(F)cc2F)C1 ZINC000306719206 350880531 /nfs/dbraw/zinc/88/05/31/350880531.db2.gz XMEAIBIDXMXCHE-LURJTMIESA-N 0 0 202.160 0.472 10 0 BCAERN O=C([O-])C[C@@H]1COCC[N@@H+]1[C@H]1CCSC1 ZINC000250868592 350886722 /nfs/dbraw/zinc/88/67/22/350886722.db2.gz SAGQUBKVQXTSPU-DTWKUNHWSA-N 0 0 231.317 0.667 10 0 BCAERN CC(C)(C)C(=O)CN1CCOCCC1=O ZINC000306723646 350890240 /nfs/dbraw/zinc/89/02/40/350890240.db2.gz HKCDXWXCFNUVDG-UHFFFAOYSA-N 0 0 213.277 0.851 10 0 BCAERN Nc1cnc(N2CC(O)C2)c(Br)c1 ZINC000306724689 350893601 /nfs/dbraw/zinc/89/36/01/350893601.db2.gz VLUKFUGWGFSCSV-UHFFFAOYSA-N 0 0 244.092 0.607 10 0 BCAERN C[C@H]1C[C@H]1Nc1ncncc1C(N)=S ZINC000306725955 350896918 /nfs/dbraw/zinc/89/69/18/350896918.db2.gz LJIDWSANRVDDHD-CAHLUQPWSA-N 0 0 208.290 0.931 10 0 BCAERN NS(=O)(=O)CCNc1ccccc1 ZINC000159709188 350980642 /nfs/dbraw/zinc/98/06/42/350980642.db2.gz HLZPZVUJMFVDLL-UHFFFAOYSA-N 0 0 200.263 0.387 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@@H]1C[C@@H]1C ZINC000052298351 350981337 /nfs/dbraw/zinc/98/13/37/350981337.db2.gz BPJMFWPJDKSMGS-CAHLUQPWSA-N 0 0 215.278 0.405 10 0 BCAERN CC(=O)[C@@H]1CCCCN1[C@H]1COC[C@@H]1O ZINC000306772052 351009362 /nfs/dbraw/zinc/00/93/62/351009362.db2.gz DAHAJBSAUXENKL-DCAQKATOSA-N 0 0 213.277 0.190 10 0 BCAERN Cn1nncc1C(=O)c1ccc(N)cc1 ZINC000129138178 350996406 /nfs/dbraw/zinc/99/64/06/350996406.db2.gz SIZAJLMPZKQFBM-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN CC(=O)[C@@H]1CCCCN1[C@@H]1COC[C@H]1O ZINC000306772054 351009698 /nfs/dbraw/zinc/00/96/98/351009698.db2.gz DAHAJBSAUXENKL-HBNTYKKESA-N 0 0 213.277 0.190 10 0 BCAERN Nc1ncc([C@@H](O)[C@@H]2CCOC2)s1 ZINC000159817036 351006060 /nfs/dbraw/zinc/00/60/60/351006060.db2.gz NTBJKNVWRCXMCA-VDTYLAMSSA-N 0 0 200.263 0.795 10 0 BCAERN NC(=O)N1CCC[C@H](c2cccnn2)C1 ZINC000616620758 350945413 /nfs/dbraw/zinc/94/54/13/350945413.db2.gz LEVNHELFVVSBNP-QMMMGPOBSA-N 0 0 206.249 0.735 10 0 BCAERN C[C@@H]1CN[C@H]2CCC[C@H]2S(=O)(=O)C1 ZINC000251935265 362990433 /nfs/dbraw/zinc/99/04/33/362990433.db2.gz ZCVKPKLHRBENDO-HRDYMLBCSA-N 0 0 203.307 0.562 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](OC(F)(F)F)C1 ZINC000616621008 350948853 /nfs/dbraw/zinc/94/88/53/350948853.db2.gz YKWUPZAZLVTTNV-RXMQYKEDSA-N 0 0 248.226 0.191 10 0 BCAERN NC(=O)c1c[nH]c(=O)cc1C(F)(F)F ZINC000306774392 351015893 /nfs/dbraw/zinc/01/58/93/351015893.db2.gz JZASIHOQMPWGMF-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Cc1csc(NC(C)(CO)CO)n1 ZINC000129274375 351018522 /nfs/dbraw/zinc/01/85/22/351018522.db2.gz CSFHTNLFVAONGC-UHFFFAOYSA-N 0 0 202.279 0.607 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cocn2)C1 ZINC000616621319 351027244 /nfs/dbraw/zinc/02/72/44/351027244.db2.gz OGYZDYVNFVJIGD-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN O=C1SCC[C@H]1NC[C@@H]1CCCO1 ZINC000306782478 351030389 /nfs/dbraw/zinc/03/03/89/351030389.db2.gz KEJKYRPPMLBZKJ-JGVFFNPUSA-N 0 0 201.291 0.787 10 0 BCAERN COc1cnc(Cn2cncn2)nc1Cl ZINC000306787819 351034753 /nfs/dbraw/zinc/03/47/53/351034753.db2.gz QYMHYXDATZEUOT-UHFFFAOYSA-N 0 0 225.639 0.778 10 0 BCAERN COC(=O)[C@H]1CCCN([S@@](C)=O)C1 ZINC000306804104 351058518 /nfs/dbraw/zinc/05/85/18/351058518.db2.gz WYSJPCSIGYCMSS-WPPNPWJKSA-N 0 0 205.279 0.165 10 0 BCAERN Cc1ncccc1C(=O)c1ncnn1C ZINC000306806265 351058728 /nfs/dbraw/zinc/05/87/28/351058728.db2.gz JDNYPQWSFQQURT-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN CS(C)(=O)=NC(=O)[C@H]1CCCCCN1 ZINC000306773503 351015126 /nfs/dbraw/zinc/01/51/26/351015126.db2.gz UNLYUPJVWVIWJS-MRVPVSSYSA-N 0 0 218.322 0.773 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cn[nH]c2)CC1 ZINC000616630022 351101477 /nfs/dbraw/zinc/10/14/77/351101477.db2.gz KIWVWRZARGDXAI-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN NC(=O)N1CCC[C@H](c2cn[nH]n2)CC1 ZINC000616629945 351101594 /nfs/dbraw/zinc/10/15/94/351101594.db2.gz WPGUFSCJLXOOMV-ZETCQYMHSA-N 0 0 209.253 0.453 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2cc[nH]n2)C1 ZINC000616630756 351103806 /nfs/dbraw/zinc/10/38/06/351103806.db2.gz QRRFHADQSKKTGT-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2conn2)C1 ZINC000616630838 351104330 /nfs/dbraw/zinc/10/43/30/351104330.db2.gz RRTWCTIXXBHEOF-MRVPVSSYSA-N 0 0 245.304 0.599 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccccn2)C1 ZINC000616631767 351108450 /nfs/dbraw/zinc/10/84/50/351108450.db2.gz GMFAJVFTNJDZGB-JTQLQIEISA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cccnc1N ZINC000616635683 351109207 /nfs/dbraw/zinc/10/92/07/351109207.db2.gz KFLVIUGGOSERLB-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccno2)C1 ZINC000616632590 351112126 /nfs/dbraw/zinc/11/21/26/351112126.db2.gz RGCCERCDGDPCGP-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ncc[nH]2)C1 ZINC000616632605 351112245 /nfs/dbraw/zinc/11/22/45/351112245.db2.gz NKJJGFKBPNHGSY-QMMMGPOBSA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCN[C@H](c2cocn2)C1 ZINC000616632629 351112650 /nfs/dbraw/zinc/11/26/50/351112650.db2.gz TVLDBWRRDGWLOT-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cnco2)C1 ZINC000616632910 351113896 /nfs/dbraw/zinc/11/38/96/351113896.db2.gz RYEGQOYZVFLILF-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cccc(N)c2)C1 ZINC000616633102 351114466 /nfs/dbraw/zinc/11/44/66/351114466.db2.gz IREUFRYLIQZLIT-LLVKDONJSA-N 0 0 235.287 0.982 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccon2)C1 ZINC000616633058 351114625 /nfs/dbraw/zinc/11/46/25/351114625.db2.gz GZMUJAQEMJGTFR-MRVPVSSYSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cn[nH]c2)C1 ZINC000616633134 351114711 /nfs/dbraw/zinc/11/47/11/351114711.db2.gz KTSAFMUQUGJBHG-SECBINFHSA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cccnn2)C1 ZINC000616633514 351115171 /nfs/dbraw/zinc/11/51/71/351115171.db2.gz ZHKBOBYHDCMWFU-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ncco2)C1 ZINC000616633334 351115460 /nfs/dbraw/zinc/11/54/60/351115460.db2.gz QJYSSVCCTZNPJL-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN c1ccc(C[N@@H+]2CCN[C@@H](c3nnn[n-]3)C2)cc1 ZINC000616633374 351115462 /nfs/dbraw/zinc/11/54/62/351115462.db2.gz SHYYTAPMIKOYFH-LLVKDONJSA-N 0 0 244.302 0.346 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccccc2F)C1 ZINC000616635054 351118666 /nfs/dbraw/zinc/11/86/66/351118666.db2.gz KARUWFSRCHQUKB-JTQLQIEISA-N 0 0 223.251 0.851 10 0 BCAERN CNc1ccccc1[C@@H]1CN(C(N)=O)CCN1 ZINC000616635335 351119340 /nfs/dbraw/zinc/11/93/40/351119340.db2.gz PZZYNMDEGALTQM-NSHDSACASA-N 0 0 234.303 0.753 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@@H]1c1nc[nH]n1 ZINC000616624946 351092689 /nfs/dbraw/zinc/09/26/89/351092689.db2.gz LJPIGDGQAKZSIP-MRVPVSSYSA-N 0 0 244.320 0.681 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cc[nH]n1 ZINC000616625548 351093991 /nfs/dbraw/zinc/09/39/91/351093991.db2.gz QIOWUDMWGWNMMH-SECBINFHSA-N 0 0 244.320 0.530 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cccc(N)n1 ZINC000616639825 351145246 /nfs/dbraw/zinc/14/52/46/351145246.db2.gz OMSRTUTYWQXQQJ-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN COC(=O)N1CCOC[C@@H]1OC(F)(F)F ZINC000616639848 351146165 /nfs/dbraw/zinc/14/61/65/351146165.db2.gz PVPLUPMHECRNCC-YFKPBYRVSA-N 0 0 229.154 0.948 10 0 BCAERN CN1CCOC[C@H]1c1ccc(C(N)=O)cc1 ZINC000616641180 351147672 /nfs/dbraw/zinc/14/76/72/351147672.db2.gz DADOBHMAHSLHDE-NSHDSACASA-N 0 0 220.272 0.789 10 0 BCAERN Cc1nc(C)c(CNC(=S)NN)s1 ZINC000306837943 351148623 /nfs/dbraw/zinc/14/86/23/351148623.db2.gz WSXPLEXCRRJMRT-UHFFFAOYSA-N 0 0 216.335 0.598 10 0 BCAERN CN1CCOC[C@H]1c1cccc(C(N)=O)c1 ZINC000616641626 351149166 /nfs/dbraw/zinc/14/91/66/351149166.db2.gz LPQHFKWGJSMRBG-NSHDSACASA-N 0 0 220.272 0.789 10 0 BCAERN CC(C)(C)N1CCOC[C@H]1c1cn[nH]n1 ZINC000616641593 351149344 /nfs/dbraw/zinc/14/93/44/351149344.db2.gz JUCCUWJESZINEG-VIFPVBQESA-N 0 0 210.281 0.977 10 0 BCAERN NC(=O)c1cccc([C@@H]2COCCN2)c1 ZINC000616642397 351153221 /nfs/dbraw/zinc/15/32/21/351153221.db2.gz ZWVOBEWZYGGEIX-JTQLQIEISA-N 0 0 206.245 0.446 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1ccon1 ZINC000616642731 351154547 /nfs/dbraw/zinc/15/45/47/351154547.db2.gz SVFVDWDXTVGFMS-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN CCc1cc(NS(=O)(=O)N(C)C)[nH]n1 ZINC000129350364 351154641 /nfs/dbraw/zinc/15/46/41/351154641.db2.gz ONDVWMBZJQKRLS-UHFFFAOYSA-N 0 0 218.282 0.190 10 0 BCAERN COC(=O)N1CCO[C@H](c2cccc(N)n2)C1 ZINC000616643439 351156532 /nfs/dbraw/zinc/15/65/32/351156532.db2.gz MVQUDJBACMELMM-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN COC(=O)N1CCO[C@H](n2cccn2)C1 ZINC000616643571 351156804 /nfs/dbraw/zinc/15/68/04/351156804.db2.gz STLRDARFMIBTQA-QMMMGPOBSA-N 0 0 211.221 0.480 10 0 BCAERN COC(=O)N1CCO[C@H](c2ncccn2)C1 ZINC000616643747 351157426 /nfs/dbraw/zinc/15/74/26/351157426.db2.gz YVGMHWGLDBWKRC-QMMMGPOBSA-N 0 0 223.232 0.616 10 0 BCAERN Cc1nc(Br)cc(N2CC(O)C2)n1 ZINC000306844456 351158005 /nfs/dbraw/zinc/15/80/05/351158005.db2.gz HHCUURFDRYFFGG-UHFFFAOYSA-N 0 0 244.092 0.728 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ccon2)C1 ZINC000616643858 351158693 /nfs/dbraw/zinc/15/86/93/351158693.db2.gz DIRMQQCBTMSHDZ-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN CC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000616644019 351159911 /nfs/dbraw/zinc/15/99/11/351159911.db2.gz BNURFWWCRVHQOK-SECBINFHSA-N 0 0 244.291 0.716 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cnoc1 ZINC000616644674 351162578 /nfs/dbraw/zinc/16/25/78/351162578.db2.gz CKOVUCRAVOWTOT-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ncccn1 ZINC000616647144 351165106 /nfs/dbraw/zinc/16/51/06/351165106.db2.gz ATAFVXQTKFASJB-QMMMGPOBSA-N 0 0 222.248 0.319 10 0 BCAERN OCCN1CCO[C@@H](c2ccc(CO)cc2)C1 ZINC000616645149 351166619 /nfs/dbraw/zinc/16/66/19/351166619.db2.gz NPXDOKGPUGSTRE-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN CC(C)N1CCCOC[C@H]1c1cn[nH]n1 ZINC000616645216 351166931 /nfs/dbraw/zinc/16/69/31/351166931.db2.gz MJTZWBYDSUICOX-JTQLQIEISA-N 0 0 210.281 0.977 10 0 BCAERN OCCN1CCCOC[C@H]1c1c[nH]cn1 ZINC000616645577 351168569 /nfs/dbraw/zinc/16/85/69/351168569.db2.gz PAVVIUZFWXCCLU-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN NC(=O)N1CCO[C@@H](Nc2ccccn2)C1 ZINC000616645556 351168783 /nfs/dbraw/zinc/16/87/83/351168783.db2.gz JWYYMEQHSWARKD-SECBINFHSA-N 0 0 222.248 0.231 10 0 BCAERN Nc1cccc([C@H]2CN(CCO)CCO2)c1 ZINC000616646253 351170569 /nfs/dbraw/zinc/17/05/69/351170569.db2.gz ZCWRWWPKYFDDHA-GFCCVEGCSA-N 0 0 222.288 0.634 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1c1conn1 ZINC000616646859 351171974 /nfs/dbraw/zinc/17/19/74/351171974.db2.gz KGVFQPIDILXTTO-SECBINFHSA-N 0 0 241.247 0.990 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ncccn1 ZINC000616646763 351172510 /nfs/dbraw/zinc/17/25/10/351172510.db2.gz ATAFVXQTKFASJB-MRVPVSSYSA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccon2)C1 ZINC000616650233 351173594 /nfs/dbraw/zinc/17/35/94/351173594.db2.gz BDUTZNBMIMJRLB-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccc(N)n2)C1 ZINC000616647430 351174193 /nfs/dbraw/zinc/17/41/93/351174193.db2.gz YAAJRMZUVFOJKQ-MRVPVSSYSA-N 0 0 222.248 0.116 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ncccn1 ZINC000616647924 351174827 /nfs/dbraw/zinc/17/48/27/351174827.db2.gz IFTTXBGFJFWAIX-JTQLQIEISA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cccnn1 ZINC000616647999 351175471 /nfs/dbraw/zinc/17/54/71/351175471.db2.gz JETFHIGUAFWCOK-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cnoc1 ZINC000616648230 351175970 /nfs/dbraw/zinc/17/59/70/351175970.db2.gz KDMPIBZXFQEARL-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN O=C([N-]C[C@H]1C[NH2+]CCCO1)C(F)(F)F ZINC000306853311 351177268 /nfs/dbraw/zinc/17/72/68/351177268.db2.gz SVOPALTZXOQONJ-ZCFIWIBFSA-N 0 0 226.198 0.043 10 0 BCAERN CCOC(=O)[C@@H]1COCCCN1C(C)=O ZINC000616649215 351177545 /nfs/dbraw/zinc/17/75/45/351177545.db2.gz SDAHTXDOCQMHNB-VIFPVBQESA-N 0 0 215.249 0.187 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1OC(F)(F)F ZINC000616649184 351177787 /nfs/dbraw/zinc/17/77/87/351177787.db2.gz RYOYJVSFUJQBMX-YFKPBYRVSA-N 0 0 228.170 0.650 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ncc[nH]1 ZINC000616649308 351177820 /nfs/dbraw/zinc/17/78/20/351177820.db2.gz UYCKOXDCPFKSFP-SECBINFHSA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cccnc1N ZINC000616649163 351177937 /nfs/dbraw/zinc/17/79/37/351177937.db2.gz RRKWSNISPFZCSY-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN COC(=O)N1CCCO[C@H](c2conn2)C1 ZINC000616650913 351180888 /nfs/dbraw/zinc/18/08/88/351180888.db2.gz ITHGXZGUHJFQSW-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](c2cnno2)C1 ZINC000616651227 351181766 /nfs/dbraw/zinc/18/17/66/351181766.db2.gz CGEVYOZWCDUZFB-SECBINFHSA-N 0 0 241.247 0.990 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ncccn2)C1 ZINC000616651390 351182519 /nfs/dbraw/zinc/18/25/19/351182519.db2.gz SBYJBTAOPMNHOK-JTQLQIEISA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccncn2)C1 ZINC000616651409 351182831 /nfs/dbraw/zinc/18/28/31/351182831.db2.gz SYBPVKUXFCJSRS-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cncnc2)C1 ZINC000616651420 351182836 /nfs/dbraw/zinc/18/28/36/351182836.db2.gz TVABGQFRDFECLN-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN Nc1nsc(NCc2cnns2)n1 ZINC000306858357 351184464 /nfs/dbraw/zinc/18/44/64/351184464.db2.gz CFAHCFINGDOIOG-UHFFFAOYSA-N 0 0 214.279 0.584 10 0 BCAERN COC(=O)N1CCCO[C@H](c2ncc[nH]2)C1 ZINC000616652749 351185910 /nfs/dbraw/zinc/18/59/10/351185910.db2.gz WBIIWLCVKUPTKX-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CCN1CCCO[C@@H](S(C)(=O)=O)C1 ZINC000616652650 351186103 /nfs/dbraw/zinc/18/61/03/351186103.db2.gz IFJARMIAJIPMIO-QMMMGPOBSA-N 0 0 207.295 0.099 10 0 BCAERN CC(C)[N@@H+]1CCCO[C@@H](c2nnn[n-]2)C1 ZINC000616652723 351186190 /nfs/dbraw/zinc/18/61/90/351186190.db2.gz JFUDQFBDTCDUFE-MRVPVSSYSA-N 0 0 211.269 0.372 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccc(CCO)cc2)C1 ZINC000616653178 351187708 /nfs/dbraw/zinc/18/77/08/351187708.db2.gz IWJQOEMCKAAZNR-GFCCVEGCSA-N 0 0 249.314 0.246 10 0 BCAERN Clc1c(N2CC2)nc(N2CC2)nc1N1CC1 ZINC000095890172 180573744 /nfs/dbraw/zinc/57/37/44/180573744.db2.gz KLGFLRLLTLZESG-UHFFFAOYSA-N 0 0 237.694 0.590 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cnoc1 ZINC000616636755 351129008 /nfs/dbraw/zinc/12/90/08/351129008.db2.gz YGYFGOVKZTVJQN-QMMMGPOBSA-N 0 0 211.221 0.387 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ccnnc1 ZINC000616637095 351129891 /nfs/dbraw/zinc/12/98/91/351129891.db2.gz SEUSYPRNSPYWNI-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN C[C@@H](CS(C)(=O)=O)[NH+]1CCCCC1 ZINC000306823560 351131534 /nfs/dbraw/zinc/13/15/34/351131534.db2.gz QIYJRZDOOODSLN-VIFPVBQESA-N 0 0 205.323 0.905 10 0 BCAERN NC(=O)c1ccc([C@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616637150 351132678 /nfs/dbraw/zinc/13/26/78/351132678.db2.gz UNBJRPBTFFRNSP-SNVBAGLBSA-N 0 0 249.270 0.410 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cc[nH]n1 ZINC000616637475 351132729 /nfs/dbraw/zinc/13/27/29/351132729.db2.gz MYOJSPHEWXLBJB-SECBINFHSA-N 0 0 224.264 0.513 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ncco1 ZINC000616637456 351133178 /nfs/dbraw/zinc/13/31/78/351133178.db2.gz MSDKZMYKJLMEEJ-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN NC(=O)N1CCCO[C@H](n2cccn2)C1 ZINC000616652290 351191232 /nfs/dbraw/zinc/19/12/32/351191232.db2.gz ZQZRCJAYGKJVCI-QMMMGPOBSA-N 0 0 210.237 0.183 10 0 BCAERN Nc1cccc([C@H]2COCCN2CCO)n1 ZINC000616637983 351137525 /nfs/dbraw/zinc/13/75/25/351137525.db2.gz AVBOBPCRJDTJDH-SNVBAGLBSA-N 0 0 223.276 0.029 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cnco1 ZINC000616638206 351138216 /nfs/dbraw/zinc/13/82/16/351138216.db2.gz FUWHYHSKENSAMY-ZETCQYMHSA-N 0 0 212.205 0.814 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cccnc2N)C1 ZINC000616654939 351191624 /nfs/dbraw/zinc/19/16/24/351191624.db2.gz MENVGSOMTPUPBB-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cc[nH]n2)C1 ZINC000616654972 351191704 /nfs/dbraw/zinc/19/17/04/351191704.db2.gz ONBWIJMQQFCXBI-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN CO[C@@H]1CCN(S(N)(=O)=O)c2ccccc21 ZINC000616676129 351241148 /nfs/dbraw/zinc/24/11/48/351241148.db2.gz HTWIPKMTAXTBHE-SNVBAGLBSA-N 0 0 242.300 0.788 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cc[nH]n2)C1 ZINC000616675507 351243093 /nfs/dbraw/zinc/24/30/93/351243093.db2.gz DXBVZCGKCFLMOX-MRVPVSSYSA-N 0 0 211.221 0.549 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2conn2)C1 ZINC000616675483 351243095 /nfs/dbraw/zinc/24/30/95/351243095.db2.gz DIADPFVRQLLKKD-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN OCCN1c2ccccc2NC[C@H]1c1nc[nH]n1 ZINC000616683584 351252900 /nfs/dbraw/zinc/25/29/00/351252900.db2.gz PJZQOQZDVUOWTR-NSHDSACASA-N 0 0 245.286 0.770 10 0 BCAERN CCN1c2ccccc2NC[C@@H]1C(N)=O ZINC000616682669 351253575 /nfs/dbraw/zinc/25/35/75/351253575.db2.gz AMOHOWAJQRHNDJ-SNVBAGLBSA-N 0 0 205.261 0.792 10 0 BCAERN OCCN1c2ccccc2NC[C@H]1c1cn[nH]n1 ZINC000616685079 351255643 /nfs/dbraw/zinc/25/56/43/351255643.db2.gz ZNWIMDVNBAUHPZ-LBPRGKRZSA-N 0 0 245.286 0.770 10 0 BCAERN CC(=O)[C@H]1CNc2ccccc2N1CCO ZINC000616685943 351255832 /nfs/dbraw/zinc/25/58/32/351255832.db2.gz WXQYAKQWNUNMKT-GFCCVEGCSA-N 0 0 220.272 0.868 10 0 BCAERN NS(=O)(=O)N[C@@H]1CCCCC1(F)F ZINC000306868212 351258646 /nfs/dbraw/zinc/25/86/46/351258646.db2.gz QFUYBYFKBHAVFR-RXMQYKEDSA-N 0 0 214.237 0.357 10 0 BCAERN CC(=O)N[C@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616691210 351259414 /nfs/dbraw/zinc/25/94/14/351259414.db2.gz XEVUZDKVIUPIMZ-JTQLQIEISA-N 0 0 233.271 0.633 10 0 BCAERN NS(=O)(=O)N1C[C@@H](F)Cc2ccccc21 ZINC000616689283 351259461 /nfs/dbraw/zinc/25/94/61/351259461.db2.gz FATIQONACVWKIO-QMMMGPOBSA-N 0 0 230.264 0.591 10 0 BCAERN NC(=O)N1CCN[C@@H](c2cccc(C(=O)[O-])c2)C1 ZINC000616654206 351195546 /nfs/dbraw/zinc/19/55/46/351195546.db2.gz NYFCRPZCPQJNRK-SNVBAGLBSA-N 0 0 249.270 0.410 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cnoc2)C1 ZINC000616654548 351196367 /nfs/dbraw/zinc/19/63/67/351196367.db2.gz HNKCNNHFZZNWSD-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cccnc2N)C1 ZINC000616654635 351196393 /nfs/dbraw/zinc/19/63/93/351196393.db2.gz KLHQYMWMHLQIIW-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccc(N)cc2)C1 ZINC000616654719 351196598 /nfs/dbraw/zinc/19/65/98/351196598.db2.gz NOOCOOKQXSVRQY-GFCCVEGCSA-N 0 0 219.288 0.762 10 0 BCAERN CC(C)[C@H]1CCOCCN1S(C)(=O)=O ZINC000616657047 351197622 /nfs/dbraw/zinc/19/76/22/351197622.db2.gz HJBSODHELQWQDG-SECBINFHSA-N 0 0 221.322 0.693 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cocn2)C1 ZINC000616657203 351198296 /nfs/dbraw/zinc/19/82/96/351198296.db2.gz CFVYYGUFTCLVSH-MRVPVSSYSA-N 0 0 226.232 0.857 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616657837 351199876 /nfs/dbraw/zinc/19/98/76/351199876.db2.gz QOLOMNCOAGKHGT-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cocn1 ZINC000616657909 351200033 /nfs/dbraw/zinc/20/00/33/351200033.db2.gz ZWKVIADZHSTEQB-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2cnno2)C1 ZINC000616658183 351200458 /nfs/dbraw/zinc/20/04/58/351200458.db2.gz KCLQUERITWYTMX-MRVPVSSYSA-N 0 0 241.247 0.642 10 0 BCAERN COC(=O)N1CCOCC[C@H]1CCO ZINC000616656124 351201334 /nfs/dbraw/zinc/20/13/34/351201334.db2.gz BEFRAWJSIAIHMN-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ncccn1 ZINC000616656528 351203351 /nfs/dbraw/zinc/20/33/51/351203351.db2.gz DEXQRUWMRMQJFC-SNVBAGLBSA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1OC ZINC000616660397 351203378 /nfs/dbraw/zinc/20/33/78/351203378.db2.gz YXDACZGCLRFNBJ-MRVPVSSYSA-N 0 0 203.238 0.838 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1cnno1 ZINC000616660252 351203409 /nfs/dbraw/zinc/20/34/09/351203409.db2.gz WOMDRUPFNXRSBO-ZETCQYMHSA-N 0 0 227.220 0.599 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1cnco1 ZINC000616660481 351203443 /nfs/dbraw/zinc/20/34/43/351203443.db2.gz SGKUVXCGHSAHSB-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ncccn1 ZINC000616658333 351203672 /nfs/dbraw/zinc/20/36/72/351203672.db2.gz RQAVWTYSHJGGEJ-MRVPVSSYSA-N 0 0 222.248 0.319 10 0 BCAERN CCOC(=O)N1CCOC[C@H](n2cccn2)C1 ZINC000616658332 351204194 /nfs/dbraw/zinc/20/41/94/351204194.db2.gz LGNIGNFXHWGBPO-SNVBAGLBSA-N 0 0 239.275 0.913 10 0 BCAERN CCOC(=O)[C@H]1CCOCCN1C(C)=O ZINC000616658542 351204512 /nfs/dbraw/zinc/20/45/12/351204512.db2.gz VBFRJNWFZZFVMK-SECBINFHSA-N 0 0 215.249 0.187 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cocn2)C1 ZINC000616663080 351214954 /nfs/dbraw/zinc/21/49/54/351214954.db2.gz IJBGZCUGAYPWPZ-SECBINFHSA-N 0 0 210.233 0.637 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccon2)C1 ZINC000616663327 351215091 /nfs/dbraw/zinc/21/50/91/351215091.db2.gz KRARNTVCOSPALM-ZETCQYMHSA-N 0 0 211.221 0.169 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cccnc2N)C1 ZINC000616663372 351215301 /nfs/dbraw/zinc/21/53/01/351215301.db2.gz LBWFZZICLDLTQD-MRVPVSSYSA-N 0 0 236.275 0.158 10 0 BCAERN CCOC(=O)N1CCO[C@@H](CO)CC1 ZINC000616663636 351215761 /nfs/dbraw/zinc/21/57/61/351215761.db2.gz VIYIYFLJWZATKM-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CCOC(=O)[C@@H]1CCN(C(=O)OC)CCO1 ZINC000616663497 351216047 /nfs/dbraw/zinc/21/60/47/351216047.db2.gz JXVUKPHXXOYOTK-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cocn2)C1 ZINC000616663888 351216747 /nfs/dbraw/zinc/21/67/47/351216747.db2.gz OOBYJQPITOAYKV-ZETCQYMHSA-N 0 0 211.221 0.169 10 0 BCAERN CC[C@@H]1COCCN(S(C)(=O)=O)C1 ZINC000616663869 351216809 /nfs/dbraw/zinc/21/68/09/351216809.db2.gz OCEBPAJJLAGVRK-QMMMGPOBSA-N 0 0 207.295 0.304 10 0 BCAERN CC[C@H]1COCCN(S(C)(=O)=O)C1 ZINC000616663783 351216914 /nfs/dbraw/zinc/21/69/14/351216914.db2.gz OCEBPAJJLAGVRK-MRVPVSSYSA-N 0 0 207.295 0.304 10 0 BCAERN COC(=O)N1CCO[C@@H](N(C)C)CC1 ZINC000616662146 351217616 /nfs/dbraw/zinc/21/76/16/351217616.db2.gz CCRCPKBFEGONMU-MRVPVSSYSA-N 0 0 202.254 0.363 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cn[nH]c2)CC1 ZINC000616662578 351218344 /nfs/dbraw/zinc/21/83/44/351218344.db2.gz KRRJRXJHRNXDRI-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccccn2)CC1 ZINC000616665140 351221853 /nfs/dbraw/zinc/22/18/53/351221853.db2.gz OHDVUOYQHTYGPQ-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN OCCN1CCO[C@H](c2cnoc2)CC1 ZINC000616665238 351222386 /nfs/dbraw/zinc/22/23/86/351222386.db2.gz CNPHFCIMASSIIE-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN CC(=O)N1CCO[C@H](c2nc[nH]n2)CC1 ZINC000616665695 351223434 /nfs/dbraw/zinc/22/34/34/351223434.db2.gz SUOFJTSPLQJVSW-QMMMGPOBSA-N 0 0 210.237 0.115 10 0 BCAERN NC(=O)N1CCO[C@H](c2cnoc2)CC1 ZINC000616665872 351223572 /nfs/dbraw/zinc/22/35/72/351223572.db2.gz ARRXBQBMVICHTQ-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCO[C@H](c2ncccn2)CC1 ZINC000616665985 351224050 /nfs/dbraw/zinc/22/40/50/351224050.db2.gz DXYXPEUCKDTCMX-QMMMGPOBSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ccon2)CC1 ZINC000616666011 351224074 /nfs/dbraw/zinc/22/40/74/351224074.db2.gz FNLKAVCUQLQQHP-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ncco2)CC1 ZINC000616665925 351224087 /nfs/dbraw/zinc/22/40/87/351224087.db2.gz AFEZXLRDULXGSR-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cn[nH]c2)CC1 ZINC000616666284 351225499 /nfs/dbraw/zinc/22/54/99/351225499.db2.gz MSMFDYYLWIHBAI-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)c1ccnc(Cn2cccn2)n1 ZINC000306874761 351268573 /nfs/dbraw/zinc/26/85/73/351268573.db2.gz GJPVVSGMCUTOBA-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CC(=O)CC(=O)N[C@@H]1CCS[C@@H]1C ZINC000306881520 351279196 /nfs/dbraw/zinc/27/91/96/351279196.db2.gz MBRFXARJAZCICA-HTQZYQBOSA-N 0 0 201.291 0.976 10 0 BCAERN Nc1nc(Cn2cccnc2=O)cs1 ZINC000034960613 351365458 /nfs/dbraw/zinc/36/54/58/351365458.db2.gz WPJVGHRBZHJRIK-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN Nc1nc(Br)n(C[C@@H]2CCOC2)n1 ZINC000231802609 351370676 /nfs/dbraw/zinc/37/06/76/351370676.db2.gz ZOARXTPNUFNXBI-YFKPBYRVSA-N 0 0 247.096 0.659 10 0 BCAERN Nc1nc(Br)n(-c2nncs2)n1 ZINC000231804602 351371552 /nfs/dbraw/zinc/37/15/52/351371552.db2.gz JZWCLVMAOBCLMC-UHFFFAOYSA-N 0 0 247.081 0.464 10 0 BCAERN CC(C)[C@H]1[C@H](C)NCCCS1(=O)=O ZINC000306950584 351375104 /nfs/dbraw/zinc/37/51/04/351375104.db2.gz ZMDNPIMOFCGCFZ-IUCAKERBSA-N 0 0 205.323 0.808 10 0 BCAERN CCCNC(=O)[C@@H](C)n1cc(C(=O)OC)nn1 ZINC000231845972 351405218 /nfs/dbraw/zinc/40/52/18/351405218.db2.gz SAZNUJXFISCJMU-SSDOTTSWSA-N 0 0 240.263 0.152 10 0 BCAERN C[C@@H]1CSC[C@@H]1NC(=O)[C@@H]1CCO1 ZINC000306968456 351386144 /nfs/dbraw/zinc/38/61/44/351386144.db2.gz QWTMDTQLJRSOOC-CSMHCCOUSA-N 0 0 201.291 0.643 10 0 BCAERN COc1cc(S(C)(=O)=O)c(N)cc1C ZINC000306974480 351395566 /nfs/dbraw/zinc/39/55/66/351395566.db2.gz WUQIMTPKQVKETP-UHFFFAOYSA-N 0 0 215.274 0.989 10 0 BCAERN CO[C@@H]1CCC[C@@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000306935008 351359086 /nfs/dbraw/zinc/35/90/86/351359086.db2.gz HRHHHKCAGDQXGD-LPEHRKFASA-N 0 0 213.277 0.960 10 0 BCAERN NNS(=O)(=O)c1ccccc1C(F)(F)F ZINC000034957274 351362658 /nfs/dbraw/zinc/36/26/58/351362658.db2.gz ISSXDMNIXWMHRB-UHFFFAOYSA-N 0 0 240.206 0.857 10 0 BCAERN NC(=S)c1cnn(-c2cnccn2)c1 ZINC000307023372 351427348 /nfs/dbraw/zinc/42/73/48/351427348.db2.gz FPAQTFUTYJTGLH-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN Cn1cncc1[C@@H]([NH3+])C1(C(=O)[O-])CCC1 ZINC000307031406 351432949 /nfs/dbraw/zinc/43/29/49/351432949.db2.gz QHZGIHVPNGIAAR-MRVPVSSYSA-N 0 0 209.249 0.675 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)N1CCCCC1 ZINC000307024674 351433581 /nfs/dbraw/zinc/43/35/81/351433581.db2.gz WLBUAYFHCKQZLL-DTWKUNHWSA-N 0 0 200.282 0.951 10 0 BCAERN NC1=NC(=O)[C@H]([C@@H]2CCCSC2)O1 ZINC000307025353 351434590 /nfs/dbraw/zinc/43/45/90/351434590.db2.gz HATUVFWXGJRHIH-RITPCOANSA-N 0 0 200.263 0.370 10 0 BCAERN COc1ccc(F)c(F)c1S(N)(=O)=O ZINC000307026400 351434689 /nfs/dbraw/zinc/43/46/89/351434689.db2.gz JRZNAZBKYXFTSL-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN CN(C)C(=O)C[C@@H]1C=CS(=O)(=O)C1 ZINC000307027197 351435356 /nfs/dbraw/zinc/43/53/56/351435356.db2.gz ZMSIXVJYUOJXHN-ZETCQYMHSA-N 0 0 203.263 0.023 10 0 BCAERN NC(=O)C1CN(c2ccnc(Cl)c2)C1 ZINC000307044446 351445930 /nfs/dbraw/zinc/44/59/30/351445930.db2.gz NXUWYJGBUQUSGS-UHFFFAOYSA-N 0 0 211.652 0.657 10 0 BCAERN COc1nc([C@H](O)C(C)(C)O)cs1 ZINC000307072410 351466842 /nfs/dbraw/zinc/46/68/42/351466842.db2.gz IGQLPCGMQYEPFO-LURJTMIESA-N 0 0 203.263 0.956 10 0 BCAERN COC(=O)c1csc(-c2cnn(C)n2)n1 ZINC000307056697 351456562 /nfs/dbraw/zinc/45/65/62/351456562.db2.gz CUOAFISYWGFPAN-UHFFFAOYSA-N 0 0 224.245 0.725 10 0 BCAERN CCNC(=S)N1CC[C@@H]2C[C@]2(O)C1 ZINC000307057262 351457391 /nfs/dbraw/zinc/45/73/91/351457391.db2.gz XUQCQTYGOPBVRR-APPZFPTMSA-N 0 0 200.307 0.338 10 0 BCAERN CCN1CC[C@H]([N@@H+]2CCC[C@H]2C(=O)[O-])C1 ZINC000307063402 351460734 /nfs/dbraw/zinc/46/07/34/351460734.db2.gz OELWVLLTLMLTSE-UWVGGRQHSA-N 0 0 212.293 0.630 10 0 BCAERN COC(=O)c1cn(Cc2cccnc2OC)nn1 ZINC000231845157 351407817 /nfs/dbraw/zinc/40/78/17/351407817.db2.gz FSEFVFAKIZQEGL-UHFFFAOYSA-N 0 0 248.242 0.517 10 0 BCAERN COc1nc(OC)c(C(N)=S)s1 ZINC000306994925 351409807 /nfs/dbraw/zinc/40/98/07/351409807.db2.gz ORVJWNPSQFZAAC-UHFFFAOYSA-N 0 0 204.276 0.795 10 0 BCAERN O=c1[n-]c(CNc2ccnc(F)c2)n[nH]1 ZINC000307007613 351415198 /nfs/dbraw/zinc/41/51/98/351415198.db2.gz GSKFNEFSERNDBP-UHFFFAOYSA-N 0 0 209.184 0.244 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCS[C@@H](C)CC1 ZINC000307006816 351415530 /nfs/dbraw/zinc/41/55/30/351415530.db2.gz FWDMJNKPIYDIOQ-YUMQZZPRSA-N 0 0 202.323 0.688 10 0 BCAERN Cc1nnc([C@@H](C)N2CCC(=O)C2=O)s1 ZINC000307011946 351418817 /nfs/dbraw/zinc/41/88/17/351418817.db2.gz KLSSXDNBTPLSGG-RXMQYKEDSA-N 0 0 225.273 0.709 10 0 BCAERN C[C@@H]1CSC[C@H]1Nc1nnc(N)o1 ZINC000307014215 351421058 /nfs/dbraw/zinc/42/10/58/351421058.db2.gz OWGVUUUXGGHNNC-RFZPGFLSSA-N 0 0 200.267 0.815 10 0 BCAERN COc1ncc([C@@H](O)c2nc[nH]n2)s1 ZINC000307131007 351495318 /nfs/dbraw/zinc/49/53/18/351495318.db2.gz SIQAYXGRNYVURI-RXMQYKEDSA-N 0 0 212.234 0.352 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 ZINC000307148024 351498939 /nfs/dbraw/zinc/49/89/39/351498939.db2.gz PRGICJYQOMNIIC-CWKFCGSDSA-N 0 0 201.291 0.801 10 0 BCAERN CCOC(=O)N1CCCC2(C1)OCCO2 ZINC000133700343 351499116 /nfs/dbraw/zinc/49/91/16/351499116.db2.gz YDOYZBPGBUGMKF-UHFFFAOYSA-N 0 0 215.249 0.982 10 0 BCAERN C[C@@H]1CCN(C2=NC(=O)CS2)C[C@@H]1O ZINC000307148034 351502307 /nfs/dbraw/zinc/50/23/07/351502307.db2.gz PSRHKHMNBHMMLS-RQJHMYQMSA-N 0 0 214.290 0.319 10 0 BCAERN CNC(=O)[C@@H](C)n1ccc(Br)n1 ZINC000307153257 351506062 /nfs/dbraw/zinc/50/60/62/351506062.db2.gz ZZLKMOVTYZMOHL-RXMQYKEDSA-N 0 0 232.081 0.953 10 0 BCAERN CC(C)C1(NC(=O)[C@H]2CSCN2)CC1 ZINC000307151734 351506255 /nfs/dbraw/zinc/50/62/55/351506255.db2.gz WFXFMCGMAFEODM-MRVPVSSYSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@H](NC(=S)NN)[C@H]1CCCCO1 ZINC000307090071 351472500 /nfs/dbraw/zinc/47/25/00/351472500.db2.gz VYUDDZUWYLCKAW-NKWVEPMBSA-N 0 0 203.311 0.282 10 0 BCAERN COC(=O)c1c(N)nsc1N1CCC1 ZINC000307089576 351472529 /nfs/dbraw/zinc/47/25/29/351472529.db2.gz OTVIUUYWBWUCBV-UHFFFAOYSA-N 0 0 213.262 0.722 10 0 BCAERN C[C@@H](NC(=S)NN)[C@@H]1CCCCO1 ZINC000307090150 351472564 /nfs/dbraw/zinc/47/25/64/351472564.db2.gz VYUDDZUWYLCKAW-RQJHMYQMSA-N 0 0 203.311 0.282 10 0 BCAERN C[C@@H]1[C@@]2(CCS1(=O)=O)NCCS2 ZINC000307111597 351484442 /nfs/dbraw/zinc/48/44/42/351484442.db2.gz NNHJAAUSGMKSSR-RQJHMYQMSA-N 0 0 207.320 0.226 10 0 BCAERN C[C@@H](CO)Nc1cc(Br)nc(N)n1 ZINC000307111268 351484595 /nfs/dbraw/zinc/48/45/95/351484595.db2.gz NJQXAOLPHZRLQP-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN NC(=O)c1[nH]ccc(=O)c1C(F)(F)F ZINC000307160443 351513132 /nfs/dbraw/zinc/51/31/32/351513132.db2.gz DPANYKZYLKLRAW-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Cc1nnc(Cl)n1CC1(S(C)(=O)=O)CC1 ZINC000307117039 351488391 /nfs/dbraw/zinc/48/83/91/351488391.db2.gz BYLQOAMZVWDMRY-UHFFFAOYSA-N 0 0 249.723 0.817 10 0 BCAERN C[C@@H]1C[C@@H](NN2CCOCC2)[C@@H](C)O1 ZINC000307126113 351491615 /nfs/dbraw/zinc/49/16/15/351491615.db2.gz AIFPCQWSMYIMJZ-OPRDCNLKSA-N 0 0 200.282 0.389 10 0 BCAERN O=[S@](c1ccccc1F)[C@H]1COC[C@@H]1O ZINC000307166915 351538437 /nfs/dbraw/zinc/53/84/37/351538437.db2.gz QIPNCDYAALXLQH-KPWYMIHSSA-N 0 0 230.260 0.693 10 0 BCAERN COCc1cc(N)c(N)cc1C(=O)OC ZINC000113902401 363053911 /nfs/dbraw/zinc/05/39/11/363053911.db2.gz IGSHNMKYIZNHSR-UHFFFAOYSA-N 0 0 210.233 0.784 10 0 BCAERN O=C(CC1CCCC1)N1CCO[C@H](CO)C1 ZINC000088093289 351564787 /nfs/dbraw/zinc/56/47/87/351564787.db2.gz JUJLBXRUHKXSAZ-NSHDSACASA-N 0 0 227.304 0.786 10 0 BCAERN O=c1sccn1CO[C@@H]1CCOC1 ZINC000307177741 351565543 /nfs/dbraw/zinc/56/55/43/351565543.db2.gz WXQPYOQSVFCILX-SSDOTTSWSA-N 0 0 201.247 0.673 10 0 BCAERN C[C@@H]1CCCN[C@@H]1C(=O)N=S(C)(C)=O ZINC000307198827 351599520 /nfs/dbraw/zinc/59/95/20/351599520.db2.gz VSLRYVQGLXPQMV-SFYZADRCSA-N 0 0 218.322 0.629 10 0 BCAERN C[C@H]1CCCN[C@H]1C(=O)N=S(C)(C)=O ZINC000307198826 351599979 /nfs/dbraw/zinc/59/99/79/351599979.db2.gz VSLRYVQGLXPQMV-JGVFFNPUSA-N 0 0 218.322 0.629 10 0 BCAERN C[C@@H](O)c1cnnn1Cc1csnn1 ZINC000307201381 351603441 /nfs/dbraw/zinc/60/34/41/351603441.db2.gz CNFWUPQASMRXJT-RXMQYKEDSA-N 0 0 211.250 0.231 10 0 BCAERN CO[C@H](CCF)C(=O)N1CCOCC1 ZINC000606304178 351559430 /nfs/dbraw/zinc/55/94/30/351559430.db2.gz RAESLXPAMOEZMW-MRVPVSSYSA-N 0 0 205.229 0.220 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](CO)C2)O1 ZINC000088141844 351660456 /nfs/dbraw/zinc/66/04/56/351660456.db2.gz GBUVRYOFVTVBMX-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN CCN(CCO)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000088141852 351660707 /nfs/dbraw/zinc/66/07/07/351660707.db2.gz RIQSDSVEWHTFLA-BDAKNGLRSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2CO)O1 ZINC000088141870 351660777 /nfs/dbraw/zinc/66/07/77/351660777.db2.gz CLXIERSGFJSXIX-OPRDCNLKSA-N 0 0 213.277 0.537 10 0 BCAERN Cn1c(Sc2cc(N)ccn2)n[nH]c1=O ZINC000061592345 180624097 /nfs/dbraw/zinc/62/40/97/180624097.db2.gz JUFOAQDTWOAXGM-UHFFFAOYSA-N 0 0 223.261 0.237 10 0 BCAERN CC1(C)SC[C@@H]1Nc1nnc(N)o1 ZINC000307246649 351751636 /nfs/dbraw/zinc/75/16/36/351751636.db2.gz YLVBDGXOKKLKNL-BYPYZUCNSA-N 0 0 200.267 0.958 10 0 BCAERN C[C@H](NC(=O)C1CC(F)(F)C1)C(N)=S ZINC000307236555 351724819 /nfs/dbraw/zinc/72/48/19/351724819.db2.gz GEBBPAOLGPQURP-BYPYZUCNSA-N 0 0 222.260 0.823 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCC[C@H]2O)cn1 ZINC000084227060 180634153 /nfs/dbraw/zinc/63/41/53/180634153.db2.gz KXNHKGGLOGOKEK-PSASIEDQSA-N 0 0 223.276 0.311 10 0 BCAERN Cn1nnc(C(=O)CC2CCSCC2)n1 ZINC000307252780 351779391 /nfs/dbraw/zinc/77/93/91/351779391.db2.gz SZWWYMJAJKBNSL-UHFFFAOYSA-N 0 0 226.305 0.926 10 0 BCAERN [NH3+][C@@H]([C@@H]1CCCOC1)C1(C(=O)[O-])CCC1 ZINC000307253464 351780141 /nfs/dbraw/zinc/78/01/41/351780141.db2.gz VHNVAOUMWAKPDW-BDAKNGLRSA-N 0 0 213.277 0.995 10 0 BCAERN C[C@H](C(N)=S)C(=O)Nc1nccn1C ZINC000307252978 351783004 /nfs/dbraw/zinc/78/30/04/351783004.db2.gz UFRFCKXKUPYEPJ-RXMQYKEDSA-N 0 0 212.278 0.281 10 0 BCAERN CS(=O)(=O)Cc1nc(C=O)cs1 ZINC000052788564 351787341 /nfs/dbraw/zinc/78/73/41/351787341.db2.gz HGDWAGNEIWSNNM-UHFFFAOYSA-N 0 0 205.260 0.500 10 0 BCAERN C[C@@H]1C[C@]2(NC(=S)NC2=O)[C@H](C)O1 ZINC000307253994 351787829 /nfs/dbraw/zinc/78/78/29/351787829.db2.gz WNYBKLAAJCJRRG-FOHZUACHSA-N 0 0 200.263 0.338 10 0 BCAERN CS(=O)(=O)C[C@@H](O)c1cccnc1 ZINC000052788692 351788020 /nfs/dbraw/zinc/78/80/20/351788020.db2.gz ZYVFKIGPOYVVIB-MRVPVSSYSA-N 0 0 201.247 0.160 10 0 BCAERN CSC(C)(C)C(=O)c1nnn(C)n1 ZINC000307254008 351788028 /nfs/dbraw/zinc/78/80/28/351788028.db2.gz WPBRURRFDGXTIB-UHFFFAOYSA-N 0 0 200.267 0.534 10 0 BCAERN Cn1nnc([C@H](O)Cc2cccs2)n1 ZINC000307249727 351756021 /nfs/dbraw/zinc/75/60/21/351756021.db2.gz OUEXHADJEHVEOA-SSDOTTSWSA-N 0 0 210.262 0.548 10 0 BCAERN CCN(C[C@@H]1CCCO1)C(=O)[C@H]1COCCN1 ZINC000088371948 351769610 /nfs/dbraw/zinc/76/96/10/351769610.db2.gz ZJOSGXXLFYRVDK-WDEREUQCSA-N 0 0 242.319 0.002 10 0 BCAERN CC1(C)OC[C@@H](Cc2cnns2)[C@@H]1O ZINC000307252143 351769809 /nfs/dbraw/zinc/76/98/09/351769809.db2.gz RNJCLOUGGOIHLA-SVRRBLITSA-N 0 0 214.290 0.867 10 0 BCAERN Cn1cc(CNCc2nnc3ccccn32)cn1 ZINC000020185664 180651279 /nfs/dbraw/zinc/65/12/79/180651279.db2.gz UGFKYXKBOIFCEZ-UHFFFAOYSA-N 0 0 242.286 0.753 10 0 BCAERN COC[C@]1(C(=O)N[C@@H]2C[C@@H]2C)CCCC[NH2+]1 ZINC000637933211 351810506 /nfs/dbraw/zinc/81/05/06/351810506.db2.gz ACHGPZJQNYJTFA-UMNHJUIQSA-N 0 0 226.320 0.670 10 0 BCAERN Cn1cc([C@H]([NH3+])C2(C(=O)[O-])CCC2)nn1 ZINC000307264248 351813141 /nfs/dbraw/zinc/81/31/41/351813141.db2.gz BKRNJNADAKRLQX-ZETCQYMHSA-N 0 0 210.237 0.070 10 0 BCAERN CC(=O)c1csc(N=[S@](C)(N)=O)n1 ZINC000404695147 351839936 /nfs/dbraw/zinc/83/99/36/351839936.db2.gz VMHVZMZNMLHPJY-ZDUSSCGKSA-N 0 0 219.291 0.949 10 0 BCAERN Cc1ncc(C(=O)N2C[C@@H](O)CO2)s1 ZINC000307308317 351948830 /nfs/dbraw/zinc/94/88/30/351948830.db2.gz DCMSBSBCHLYMHE-ZCFIWIBFSA-N 0 0 214.246 0.200 10 0 BCAERN Cc1ncc([C@H](O)c2cnn(C)n2)s1 ZINC000307296381 351906706 /nfs/dbraw/zinc/90/67/06/351906706.db2.gz QSIDYDNLRBUWSO-MRVPVSSYSA-N 0 0 210.262 0.662 10 0 BCAERN C[C@@H](C[NH3+])Nc1ncc(Cl)c(=O)[n-]1 ZINC000307319103 351991395 /nfs/dbraw/zinc/99/13/95/351991395.db2.gz RVIVTWRXHYNFGT-BYPYZUCNSA-N 0 0 202.645 0.595 10 0 BCAERN CN1C(=O)CN[C@H]1c1nc(Cl)cs1 ZINC000307324332 352019602 /nfs/dbraw/zinc/01/96/02/352019602.db2.gz JYURHGSTPBBACR-ZCFIWIBFSA-N 0 0 217.681 0.857 10 0 BCAERN NC(=S)c1cccc(Cn2cccnc2=O)c1 ZINC000019482242 187589106 /nfs/dbraw/zinc/58/91/06/187589106.db2.gz ZKNSNLSTJSIFKD-UHFFFAOYSA-N 0 0 245.307 0.926 10 0 BCAERN CC(=O)Nc1cc(Cl)nn2cnnc12 ZINC000019860328 187589697 /nfs/dbraw/zinc/58/96/97/187589697.db2.gz HPUKYCIRWRYNKS-UHFFFAOYSA-N 0 0 211.612 0.736 10 0 BCAERN O[C@@H]1CON(c2nc(Cl)cs2)C1 ZINC000307349164 352119872 /nfs/dbraw/zinc/11/98/72/352119872.db2.gz FKZRUZKYIKKKIK-BYPYZUCNSA-N 0 0 206.654 0.909 10 0 BCAERN CC(=O)N1CCCN(c2ncc(N)cn2)CC1 ZINC000042614867 187604396 /nfs/dbraw/zinc/60/43/96/187604396.db2.gz UTPIIDPEQBPPCH-UHFFFAOYSA-N 0 0 235.291 0.117 10 0 BCAERN Cc1[nH+]cc(C(=O)[O-])n1C[C@H]1CCOC1 ZINC000307347188 352102372 /nfs/dbraw/zinc/10/23/72/352102372.db2.gz PXABSNKGWSNGOK-MRVPVSSYSA-N 0 0 210.233 0.926 10 0 BCAERN O=C(NCc1ccccc1)N[C@@H]1CNC(=O)C1 ZINC000232198373 352111085 /nfs/dbraw/zinc/11/10/85/352111085.db2.gz WLQZHGJPZMHNIC-JTQLQIEISA-N 0 0 233.271 0.374 10 0 BCAERN CC(C)[C@H](NC(=O)C[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000054308414 187611894 /nfs/dbraw/zinc/61/18/94/187611894.db2.gz PQPJENLUHCHGOT-KOLCDFICSA-N 0 0 242.319 0.602 10 0 BCAERN CC(C)[NH+]1CCC(NC(=O)CC(=O)[O-])CC1 ZINC000050917798 187635801 /nfs/dbraw/zinc/63/58/01/187635801.db2.gz VNWPZEHSVHNAHI-UHFFFAOYSA-N 0 0 228.292 0.450 10 0 BCAERN CCC[C@H](CNC(=O)[C@H]1COCCN1)OCC ZINC000638458299 352269134 /nfs/dbraw/zinc/26/91/34/352269134.db2.gz QWTCWYXLNUZUHW-GHMZBOCLSA-N 0 0 244.335 0.296 10 0 BCAERN COC(=O)[C@@H](CNC(=O)OC(C)(C)C)NO ZINC000300933691 363169409 /nfs/dbraw/zinc/16/94/09/363169409.db2.gz DDKQMMSFPKLKRG-ZCFIWIBFSA-N 0 0 234.252 0.032 10 0 BCAERN CCc1nc(C)cc(SC[C@H](O)CO)n1 ZINC000288471391 363171920 /nfs/dbraw/zinc/17/19/20/363171920.db2.gz QMGVAYMWHFGSFF-MRVPVSSYSA-N 0 0 228.317 0.793 10 0 BCAERN CC(C)(C)OC(=O)[C@@](C)(N)Cn1cccn1 ZINC000725270712 538102753 /nfs/dbraw/zinc/10/27/53/538102753.db2.gz RKBZZIUIZMAXJL-NSHDSACASA-N 0 0 225.292 0.942 10 0 BCAERN CCC[C@@H](C)N1CC(=O)N2CC(=O)C[C@@H]2C1=O ZINC000725270839 538102641 /nfs/dbraw/zinc/10/26/41/538102641.db2.gz FNFNGOHZCGGYIJ-PSASIEDQSA-N 0 0 238.287 0.187 10 0 BCAERN NS(=O)(=O)Cc1ccc2nonc2c1 ZINC000725270612 538102509 /nfs/dbraw/zinc/10/25/09/538102509.db2.gz QHKJLVAISZTGMA-UHFFFAOYSA-N 0 0 213.218 0.011 10 0 BCAERN COC(=O)CN[C@H]1CCC[C@@]23C[C@@H](CO2)[C@@H]13 ZINC000725270843 538102867 /nfs/dbraw/zinc/10/28/67/538102867.db2.gz FQUYYODQOCTOMV-QSFUFRPTSA-N 0 0 225.288 0.707 10 0 BCAERN CCCS(=O)(=O)NCc1cccc(N)n1 ZINC000725270734 538102782 /nfs/dbraw/zinc/10/27/82/538102782.db2.gz RBWOCJLQAKQLCY-UHFFFAOYSA-N 0 0 229.305 0.493 10 0 BCAERN Cn1cncc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000236080130 187674429 /nfs/dbraw/zinc/67/44/29/187674429.db2.gz LKSCRGHUEGSSAO-UWVGGRQHSA-N 0 0 237.303 0.701 10 0 BCAERN CC[C@H](C)[C@H]1N[C@@]2(CCSC2)NC1=O ZINC000307366145 352450108 /nfs/dbraw/zinc/45/01/08/352450108.db2.gz KMFBSYMZLDKOJQ-XKSSXDPKSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@H](N[C@H]1CCOC1=O)C(=O)N1CCCCC1 ZINC000040176511 352481680 /nfs/dbraw/zinc/48/16/80/352481680.db2.gz QIIWGRBBPXVLFG-UWVGGRQHSA-N 0 0 240.303 0.293 10 0 BCAERN O=C(Cc1csnn1)[C@H]1CSCCO1 ZINC000307420850 352590759 /nfs/dbraw/zinc/59/07/59/352590759.db2.gz RAPRBAWEZQOBCE-MRVPVSSYSA-N 0 0 230.314 0.782 10 0 BCAERN C[C@@H](C(N)=O)n1ccc(Br)n1 ZINC000307432104 352594703 /nfs/dbraw/zinc/59/47/03/352594703.db2.gz YZKKJDDNNKKCQG-BYPYZUCNSA-N 0 0 218.054 0.692 10 0 BCAERN CN(CC(F)(F)Br)C(N)=O ZINC000307480468 352618680 /nfs/dbraw/zinc/61/86/80/352618680.db2.gz OYMCFDASHRWQET-UHFFFAOYSA-N 0 0 217.013 0.985 10 0 BCAERN Cn1cnc(C(=O)N2CCCC[C@@H]2CO)c1 ZINC000180763612 180762465 /nfs/dbraw/zinc/76/24/65/180762465.db2.gz CYCQGANZTXIGDK-SECBINFHSA-N 0 0 223.276 0.407 10 0 BCAERN NN[C@H](c1ccns1)c1ccnnc1 ZINC000307455021 352608378 /nfs/dbraw/zinc/60/83/78/352608378.db2.gz ZYABVCJOMLXDSE-QMMMGPOBSA-N 0 0 207.262 0.486 10 0 BCAERN CCN(C1=NC(=O)CS1)[C@@H]1CCOC1 ZINC000307459979 352609564 /nfs/dbraw/zinc/60/95/64/352609564.db2.gz IFYANQRJOWRMDA-SSDOTTSWSA-N 0 0 214.290 0.727 10 0 BCAERN NC(=O)N1CCC(NC(=O)C(F)(F)F)CC1 ZINC000307462857 352611950 /nfs/dbraw/zinc/61/19/50/352611950.db2.gz BWDZRKGXLMHHCO-UHFFFAOYSA-N 0 0 239.197 0.208 10 0 BCAERN CSC(C)(C)CN1C(=O)CN[C@@H]1C ZINC000229155596 352615436 /nfs/dbraw/zinc/61/54/36/352615436.db2.gz ATTRBNJLMHGCAY-ZETCQYMHSA-N 0 0 202.323 0.906 10 0 BCAERN Nc1noc(-c2ncncc2Br)n1 ZINC000307465970 352615490 /nfs/dbraw/zinc/61/54/90/352615490.db2.gz JJDYKZWVKFWPNR-UHFFFAOYSA-N 0 0 242.036 0.871 10 0 BCAERN Cn1cc(Cl)c(CN2CCC(=O)C2)n1 ZINC000307403445 352577369 /nfs/dbraw/zinc/57/73/69/352577369.db2.gz BPXZQXFSWPKTQQ-UHFFFAOYSA-N 0 0 213.668 0.848 10 0 BCAERN C[C@H](O)CNc1cc(Br)nc(N)n1 ZINC000307400784 352578242 /nfs/dbraw/zinc/57/82/42/352578242.db2.gz IPJLXQWBAMGGAX-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN C[C@@H](O)CNc1cc(Br)nc(N)n1 ZINC000307400793 352578264 /nfs/dbraw/zinc/57/82/64/352578264.db2.gz IPJLXQWBAMGGAX-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN COc1cc(F)cc(S(N)(=O)=O)c1 ZINC000300919868 352579092 /nfs/dbraw/zinc/57/90/92/352579092.db2.gz XEUCTENKHROKRB-UHFFFAOYSA-N 0 0 205.210 0.482 10 0 BCAERN CC(C)S(=O)(=O)c1nn(C)cc1N ZINC000307537247 352641945 /nfs/dbraw/zinc/64/19/45/352641945.db2.gz UODMZTNWRSEWHS-UHFFFAOYSA-N 0 0 203.267 0.184 10 0 BCAERN C[C@@H]1CCN(c2n[nH]c(N)n2)CCS1 ZINC000307538660 352643501 /nfs/dbraw/zinc/64/35/01/352643501.db2.gz SGWQGKPDUWXKEC-ZCFIWIBFSA-N 0 0 213.310 0.719 10 0 BCAERN O=C1COCC(=O)N1Cc1csc(Cl)n1 ZINC000307542508 352645703 /nfs/dbraw/zinc/64/57/03/352645703.db2.gz QFFULQABTCGBAO-UHFFFAOYSA-N 0 0 246.675 0.682 10 0 BCAERN Cc1nc(NC2CS(=O)(=O)C2)sc1C ZINC000307542351 352645989 /nfs/dbraw/zinc/64/59/89/352645989.db2.gz ZADRLGOISQIUJP-UHFFFAOYSA-N 0 0 232.330 0.969 10 0 BCAERN CCOC(=O)[C@@H]1NC(=O)C[C@]12CC[C@@H]2C ZINC000307550764 352648696 /nfs/dbraw/zinc/64/86/96/352648696.db2.gz OYTBYENLZFJJCB-ARENWVFISA-N 0 0 211.261 0.854 10 0 BCAERN CCOC(=O)[C@@H]1NC(=O)C[C@@]12CC[C@H]2C ZINC000307550767 352648867 /nfs/dbraw/zinc/64/88/67/352648867.db2.gz OYTBYENLZFJJCB-POZPLHJXSA-N 0 0 211.261 0.854 10 0 BCAERN C[C@H]1CCC[C@@H]1NC(=O)C(F)(F)CN ZINC000307556560 352649225 /nfs/dbraw/zinc/64/92/25/352649225.db2.gz ZJXBCCHRSQBIJU-BQBZGAKWSA-N 0 0 206.236 0.885 10 0 BCAERN Cc1nc([C@H](O)c2cn(C)nn2)cs1 ZINC000307500996 352629694 /nfs/dbraw/zinc/62/96/94/352629694.db2.gz MYUPVQRELWLTDY-MRVPVSSYSA-N 0 0 210.262 0.662 10 0 BCAERN NS(=O)(=O)c1nccnc1C(F)F ZINC000307522801 352633633 /nfs/dbraw/zinc/63/36/33/352633633.db2.gz CBVFQDTVBFCSAA-UHFFFAOYSA-N 0 0 209.177 0.062 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1CC(=O)N1 ZINC000307521683 352635393 /nfs/dbraw/zinc/63/53/93/352635393.db2.gz WFNUOENPMHQGMO-VKHMYHEASA-N 0 0 231.053 0.139 10 0 BCAERN CNS(=O)(=O)c1c(C)ccnc1Cl ZINC000307530256 352635880 /nfs/dbraw/zinc/63/58/80/352635880.db2.gz PYXWSQTYJCNLLT-UHFFFAOYSA-N 0 0 220.681 0.952 10 0 BCAERN Cc1cc(O)cc(NC(=O)[C@H]2COCCN2)c1 ZINC000638755749 352689416 /nfs/dbraw/zinc/68/94/16/352689416.db2.gz AHCKJCSIWKHXCV-LLVKDONJSA-N 0 0 236.271 0.628 10 0 BCAERN CCNS(=O)(=O)C[C@@H]1C[C@H]1C(F)F ZINC000725273747 538105051 /nfs/dbraw/zinc/10/50/51/538105051.db2.gz ZEUDJHKHENJUAM-NTSWFWBYSA-N 0 0 213.249 0.827 10 0 BCAERN NS(=O)(=O)N1C[C@@H]2CC=CC[C@H]2C1 ZINC000307625257 352702554 /nfs/dbraw/zinc/70/25/54/352702554.db2.gz SIWPRRMJQQVOOK-YUMQZZPRSA-N 0 0 202.279 0.088 10 0 BCAERN Nc1nsc(N[C@H]2CCC[C@@H]2O)n1 ZINC000307616525 352673521 /nfs/dbraw/zinc/67/35/21/352673521.db2.gz QGSUYBPAXUCEMA-WHFBIAKZSA-N 0 0 200.267 0.446 10 0 BCAERN Cn1cnc([C@@H](O)c2cnc(N)s2)c1 ZINC000307632041 352725299 /nfs/dbraw/zinc/72/52/99/352725299.db2.gz AJZDRMJKMQQMPZ-SSDOTTSWSA-N 0 0 210.262 0.541 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](O)C(=O)[O-])[C@H](C)C1 ZINC000307637722 352725967 /nfs/dbraw/zinc/72/59/67/352725967.db2.gz XEWSDLJTJMIDOR-IWSPIJDZSA-N 0 0 201.266 0.552 10 0 BCAERN Cc1cccc(C(=O)c2cnn(C)n2)n1 ZINC000307651194 352742830 /nfs/dbraw/zinc/74/28/30/352742830.db2.gz RMEPYTKBTVVDOX-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[C@H]1N[C@@H](c2nc(Cl)cs2)NC1=O ZINC000307665152 352748870 /nfs/dbraw/zinc/74/88/70/352748870.db2.gz LHQZNYTWTUHIQB-NQXXGFSBSA-N 0 0 217.681 0.903 10 0 BCAERN CC1(C)C[C@]2(CO1)NC(=S)NC2=O ZINC000307668841 352749433 /nfs/dbraw/zinc/74/94/33/352749433.db2.gz RCEXZHALZFCXMH-MRVPVSSYSA-N 0 0 200.263 0.340 10 0 BCAERN CC(C)[C@@H](C)NC(=O)NCC1(F)CNC1 ZINC000725273396 538105105 /nfs/dbraw/zinc/10/51/05/538105105.db2.gz YSUHJCUJDXWEAQ-MRVPVSSYSA-N 0 0 217.288 0.642 10 0 BCAERN Cn1cnnc1CNc1ccc(F)cn1 ZINC000041045423 180794577 /nfs/dbraw/zinc/79/45/77/180794577.db2.gz BOLNQRJRFKFLHP-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN Cc1cccc(CNc2nnnn2CCO)c1 ZINC000041689101 187908908 /nfs/dbraw/zinc/90/89/08/187908908.db2.gz HZSPWOGSWPUKCP-UHFFFAOYSA-N 0 0 233.275 0.586 10 0 BCAERN CC(C)(C)c1cc(=O)n2c(n1)CNCC2 ZINC000107379535 323942000 /nfs/dbraw/zinc/94/20/00/323942000.db2.gz BAJCQGZXIHGZBK-UHFFFAOYSA-N 0 0 207.277 0.644 10 0 BCAERN NS(=O)(=O)c1cc(C=O)c(F)cc1F ZINC000306764462 353037358 /nfs/dbraw/zinc/03/73/58/353037358.db2.gz HIKWJNRLYOEUQU-UHFFFAOYSA-N 0 0 221.184 0.425 10 0 BCAERN C[C@@H](CC(F)F)Nc1ncnc(N)n1 ZINC000306461863 353016447 /nfs/dbraw/zinc/01/64/47/353016447.db2.gz GQKLWVZFKOYDOK-BYPYZUCNSA-N 0 0 203.196 0.909 10 0 BCAERN Cc1ncccc1CSC[C@@H](O)CO ZINC000393688066 353017078 /nfs/dbraw/zinc/01/70/78/353017078.db2.gz WYTRWTSMYZLMTA-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN CC(=O)N[C@@H]1COc2cc3c(cc2C1)OCCO3 ZINC000013781835 187932403 /nfs/dbraw/zinc/93/24/03/187932403.db2.gz SRFXVRNFHNICRI-JTQLQIEISA-N 0 0 249.266 0.897 10 0 BCAERN CC(C)C[C@H](C)n1c(N)cc(=O)[nH]c1=O ZINC000037265039 187933344 /nfs/dbraw/zinc/93/33/44/187933344.db2.gz DKLVFAQWHGSSAW-ZETCQYMHSA-N 0 0 211.265 0.726 10 0 BCAERN Cc1nnc(N2CC[C@H](CCO)C2)nc1C ZINC000164505657 353064749 /nfs/dbraw/zinc/06/47/49/353064749.db2.gz IMKNZQPAKHTYIQ-SNVBAGLBSA-N 0 0 222.292 0.697 10 0 BCAERN COc1nc(-c2n[nH]c(=O)s2)cs1 ZINC000307382293 353072218 /nfs/dbraw/zinc/07/22/18/353072218.db2.gz BJSAADLRAITZHZ-UHFFFAOYSA-N 0 0 215.259 0.964 10 0 BCAERN CC(C)CNC(=O)[C@@H](NC(N)=O)C(C)C ZINC000048090099 187951796 /nfs/dbraw/zinc/95/17/96/187951796.db2.gz DJERCNGGQPJWKT-QMMMGPOBSA-N 0 0 215.297 0.452 10 0 BCAERN Cc1n[nH]c(C)c1C(=O)N[C@H]1CCCNC1=O ZINC000050392801 187953607 /nfs/dbraw/zinc/95/36/07/187953607.db2.gz ATMLCWPRCPHWBL-QMMMGPOBSA-N 0 0 236.275 0.035 10 0 BCAERN CC(=O)CN1c2ccccc2C2(OCCO2)C1=O ZINC000072416618 187961735 /nfs/dbraw/zinc/96/17/35/187961735.db2.gz BDNZXFDFDGKVDG-UHFFFAOYSA-N 0 0 247.250 0.822 10 0 BCAERN OC1(CN2CCn3ccnc3C2)CCC1 ZINC000334430247 353104986 /nfs/dbraw/zinc/10/49/86/353104986.db2.gz ZXWPPKXKGAFMSW-UHFFFAOYSA-N 0 0 207.277 0.614 10 0 BCAERN CCS(=O)(=O)N1CC[C@H](O)C[C@H]1C ZINC000307724212 353111672 /nfs/dbraw/zinc/11/16/72/353111672.db2.gz XNBZLFOTAXGPPF-SFYZADRCSA-N 0 0 207.295 0.181 10 0 BCAERN Nc1c(Cl)ncn(Cc2cnns2)c1=O ZINC000307504733 353080127 /nfs/dbraw/zinc/08/01/27/353080127.db2.gz YUYXUHXRFBBJBT-UHFFFAOYSA-N 0 0 243.679 0.379 10 0 BCAERN O=S(=O)(Nc1cccc(F)n1)NC1CC1 ZINC000161156509 363202751 /nfs/dbraw/zinc/20/27/51/363202751.db2.gz CYBUQMDLWVCFRI-UHFFFAOYSA-N 0 0 231.252 0.629 10 0 BCAERN Cc1cnccc1N(C)S(N)(=O)=O ZINC000307706642 353098776 /nfs/dbraw/zinc/09/87/76/353098776.db2.gz GDCCHZBGWBKDKS-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN CC(C)[C@H](C)NS(=O)(=O)[C@H]1CCC[NH2+]C1 ZINC000020523629 188007922 /nfs/dbraw/zinc/00/79/22/188007922.db2.gz RVDZFDUOBISVQP-UWVGGRQHSA-N 0 0 234.365 0.702 10 0 BCAERN O=C([O-])[C@]1(Cc2ncccn2)CCC[NH2+]1 ZINC000215648342 353126650 /nfs/dbraw/zinc/12/66/50/353126650.db2.gz AWFHQHPDOKPEAN-SNVBAGLBSA-N 0 0 207.233 0.226 10 0 BCAERN O=Cc1cc(=O)[nH]c([C@H]2CCCOC2)n1 ZINC000307736464 353120524 /nfs/dbraw/zinc/12/05/24/353120524.db2.gz RYKLLTIABAFNIL-ZETCQYMHSA-N 0 0 208.217 0.889 10 0 BCAERN COc1ccnc(Br)c1C(N)=O ZINC000299890197 188042864 /nfs/dbraw/zinc/04/28/64/188042864.db2.gz VRWUBELYTLFYKU-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN CC(=O)NC1CN(C(=O)c2ccc(=O)[nH]c2C)C1 ZINC000191501366 188003826 /nfs/dbraw/zinc/00/38/26/188003826.db2.gz VYTPDKXPEXRVPV-UHFFFAOYSA-N 0 0 249.270 0.056 10 0 BCAERN CCNC(=O)[C@H](C)N1CCCC2(C1)OCCO2 ZINC000134023365 353145022 /nfs/dbraw/zinc/14/50/22/353145022.db2.gz GEIGFAQKOSTJJF-JTQLQIEISA-N 0 0 242.319 0.350 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCCC2(C1)OCCO2 ZINC000134020962 353145601 /nfs/dbraw/zinc/14/56/01/353145601.db2.gz WVDGZTPRLYQBBD-SECBINFHSA-N 0 0 229.276 0.689 10 0 BCAERN CCCCCNC(=O)[C@H](C)N[C@@H](C)C(=O)OC ZINC000049360496 168711572 /nfs/dbraw/zinc/71/15/72/168711572.db2.gz PNEVYGFYPAOIHK-UWVGGRQHSA-N 0 0 244.335 0.832 10 0 BCAERN N#Cc1ccc(N2C[C@@H]3CC[C@@H](O)C[C@@H]3C2)nn1 ZINC000398839042 353166783 /nfs/dbraw/zinc/16/67/83/353166783.db2.gz JPHGFIOFWVSESK-HOSYDEDBSA-N 0 0 244.298 0.945 10 0 BCAERN Cc1cn(CO[C@H]2CCCOC2)nc1N ZINC000308994633 538110011 /nfs/dbraw/zinc/11/00/11/538110011.db2.gz JKBQPMDAVLIZPE-VIFPVBQESA-N 0 0 211.265 0.927 10 0 BCAERN COc1ccncc1Cn1cnc(N)n1 ZINC000309033771 538110097 /nfs/dbraw/zinc/11/00/97/538110097.db2.gz DLPUIEWOJRTYKO-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN Cn1ccnc1CC[C@@H](O)c1cn[nH]c1 ZINC000309065121 538110255 /nfs/dbraw/zinc/11/02/55/538110255.db2.gz YUJHPKFOPMDYMM-SECBINFHSA-N 0 0 206.249 0.809 10 0 BCAERN CCOC(=O)C(=O)CC(OCC)OCC ZINC000121992309 538110309 /nfs/dbraw/zinc/11/03/09/538110309.db2.gz GPZHIXUDBRPVQY-UHFFFAOYSA-N 0 0 218.249 0.908 10 0 BCAERN CCOC(=O)Cn1c(C)c(N)ccc1=O ZINC000309122949 538110415 /nfs/dbraw/zinc/11/04/15/538110415.db2.gz VBGGHMHUKFDFDH-UHFFFAOYSA-N 0 0 210.233 0.302 10 0 BCAERN Cc1cc(N)nn1COC1CCOCC1 ZINC000309123104 538110476 /nfs/dbraw/zinc/11/04/76/538110476.db2.gz VEKULUPXONSBCH-UHFFFAOYSA-N 0 0 211.265 0.927 10 0 BCAERN COC(=O)[C@H]1Cc2ccc(OC)cc2C(=O)O1 ZINC000229962879 538111600 /nfs/dbraw/zinc/11/16/00/538111600.db2.gz XRADGQDHTVGMAE-SNVBAGLBSA-N 0 0 236.223 0.950 10 0 BCAERN C[C@@H]1C[C@@H](C)[C@@H](C)N(S(N)(=O)=O)C1 ZINC000229471616 353270211 /nfs/dbraw/zinc/27/02/11/353270211.db2.gz VJLVRRQKFODUPX-BWZBUEFSSA-N 0 0 206.311 0.556 10 0 BCAERN C[C@H]1CN(C(=O)C(F)(F)F)CC[C@H]1O ZINC000127105128 353261474 /nfs/dbraw/zinc/26/14/74/353261474.db2.gz DHEZJRQAABKYBF-NTSWFWBYSA-N 0 0 211.183 0.778 10 0 BCAERN CCc1nc(CC[NH2+]Cc2ncc[nH]2)no1 ZINC000336765910 353265282 /nfs/dbraw/zinc/26/52/82/353265282.db2.gz ONTJCRRRLQJDDS-UHFFFAOYSA-N 0 0 221.264 0.687 10 0 BCAERN Cn1nncc1C(=O)C[C@H]1CCCCO1 ZINC000128157557 353283165 /nfs/dbraw/zinc/28/31/65/353283165.db2.gz DXYUVMCTROTZFC-MRVPVSSYSA-N 0 0 209.249 0.957 10 0 BCAERN CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)Nc1cccnc1 ZINC000357305579 188239413 /nfs/dbraw/zinc/23/94/13/188239413.db2.gz PAJNSQQUEUFJNP-WDEREUQCSA-N 0 0 249.270 0.002 10 0 BCAERN CC(C)N(C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000122476943 188250159 /nfs/dbraw/zinc/25/01/59/188250159.db2.gz OJYNUUVKQRDRPD-VIFPVBQESA-N 0 0 237.307 0.643 10 0 BCAERN CCC1(NC(=O)[C@H]2CNC(=O)C2)CCCC1 ZINC000336157874 188256561 /nfs/dbraw/zinc/25/65/61/188256561.db2.gz BSHMCOFYRRMCNW-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN O=C1NC(=S)N[C@]12CCc1ccccc1C2 ZINC000033883378 188271394 /nfs/dbraw/zinc/27/13/94/188271394.db2.gz YXXPIDQOBPJEDR-LBPRGKRZSA-N 0 0 232.308 0.918 10 0 BCAERN [NH3+][C@@H](CSC[C@@H](O)c1ccccc1)C(=O)[O-] ZINC000037492247 188271398 /nfs/dbraw/zinc/27/13/98/188271398.db2.gz ZOYQWRJVUKUOQC-VHSXEESVSA-N 0 0 241.312 0.865 10 0 BCAERN CC(C)(O)[C@](O)(Cn1cncn1)c1ccccc1 ZINC000026010321 188271748 /nfs/dbraw/zinc/27/17/48/188271748.db2.gz LFBOIMWHYNZQRM-ZDUSSCGKSA-N 0 0 247.298 0.937 10 0 BCAERN CC(=O)CC(=O)Nc1ccc(-n2cnnn2)cc1 ZINC000019409710 188281197 /nfs/dbraw/zinc/28/11/97/188281197.db2.gz ZHXYIXCVAISRLL-UHFFFAOYSA-N 0 0 245.242 0.580 10 0 BCAERN CC(C)[C@H](O)[C@@H](F)C(=O)N1CCCC1 ZINC000039055306 188283182 /nfs/dbraw/zinc/28/31/82/188283182.db2.gz NQUNYPFOXVCJIX-BDAKNGLRSA-N 0 0 203.257 0.964 10 0 BCAERN CC(C)N(C)C(=O)C[NH+]1CCC(C(=O)[O-])CC1 ZINC000035083888 188284565 /nfs/dbraw/zinc/28/45/65/188284565.db2.gz DADUFFCURFPJSN-UHFFFAOYSA-N 0 0 242.319 0.650 10 0 BCAERN O=c1/c(=C\c2ccccc2O)sc2n1CCN=2 ZINC000035042243 188285162 /nfs/dbraw/zinc/28/51/62/188285162.db2.gz RVJSDTPBGFNUTO-JXMROGBWSA-N 0 0 246.291 0.077 10 0 BCAERN CC(C)N(CCO)C(=O)c1ccc(O)cc1O ZINC000036792897 188286322 /nfs/dbraw/zinc/28/63/22/188286322.db2.gz QTWYSGNBYVVJDM-UHFFFAOYSA-N 0 0 239.271 0.941 10 0 BCAERN CC(C)[N@H+](CCCC(=O)[O-])CC(=O)N1CCC1 ZINC000037596710 188287254 /nfs/dbraw/zinc/28/72/54/188287254.db2.gz OIUIACKHFYYWMA-UHFFFAOYSA-N 0 0 242.319 0.794 10 0 BCAERN O=C([O-])[C@H]1Cc2c3ccccc3n(CO)c2C[NH2+]1 ZINC000073734325 188288193 /nfs/dbraw/zinc/28/81/93/188288193.db2.gz HVLCXEPPZWJKSH-SNVBAGLBSA-N 0 0 246.266 0.690 10 0 BCAERN CCOC(=O)CCC(=O)N(CCCO)C(C)C ZINC000038099386 188290903 /nfs/dbraw/zinc/29/09/03/188290903.db2.gz SVAMWZNKEDPLKL-UHFFFAOYSA-N 0 0 245.319 0.949 10 0 BCAERN CC1=CNN(C(N)=O)[C@@]1(O)C(F)(F)F ZINC000040421827 188291419 /nfs/dbraw/zinc/29/14/19/188291419.db2.gz MUTWSEBHZIPPIC-UCORVYFPSA-N 0 0 211.143 0.254 10 0 BCAERN CC(C)(C)[S@@](=O)CCn1cc(N)ccc1=O ZINC000040966399 188292970 /nfs/dbraw/zinc/29/29/70/188292970.db2.gz GEJZVJQHZQVDQP-MRXNPFEDSA-N 0 0 242.344 0.978 10 0 BCAERN Cc1ccc(N)cc1C(=O)N(C)CC(N)=O ZINC000041043835 188293020 /nfs/dbraw/zinc/29/30/20/188293020.db2.gz KMUHRBWGXRJPSW-UHFFFAOYSA-N 0 0 221.260 0.135 10 0 BCAERN CC(C)N(CCO)c1cc2c(cc1N)CC(=O)N2 ZINC000042478909 188293497 /nfs/dbraw/zinc/29/34/97/188293497.db2.gz FNSUWGANNAIJJK-UHFFFAOYSA-N 0 0 249.314 0.971 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 ZINC000042469077 188293741 /nfs/dbraw/zinc/29/37/41/188293741.db2.gz DKEZORVOLXEKAT-DTWKUNHWSA-N 0 0 201.266 0.552 10 0 BCAERN CC(=O)N1CCCN(c2ccc(N)cn2)CC1 ZINC000042614850 188294794 /nfs/dbraw/zinc/29/47/94/188294794.db2.gz QYRVZIRZSRPCMX-UHFFFAOYSA-N 0 0 234.303 0.722 10 0 BCAERN CC(C)([NH2+]C[C@H](O)C(F)(F)F)C(=O)[O-] ZINC000083644181 188296933 /nfs/dbraw/zinc/29/69/33/188296933.db2.gz SQAIOOKINXSELZ-BYPYZUCNSA-N 0 0 215.171 0.362 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)N1CCCCC1 ZINC000049372580 188298386 /nfs/dbraw/zinc/29/83/86/188298386.db2.gz MCACWDOWEDHBSU-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN Cc1ccc(C(=O)N2CC[C@H](O)C2)cc1N ZINC000061707152 188302071 /nfs/dbraw/zinc/30/20/71/188302071.db2.gz VXDPNPYUDMFSJP-JTQLQIEISA-N 0 0 220.272 0.784 10 0 BCAERN CCCn1ccnc1CN[C@H]1CCCNC1=O ZINC000061880949 188302095 /nfs/dbraw/zinc/30/20/95/188302095.db2.gz YWZJRWJKDFSJHV-JTQLQIEISA-N 0 0 236.319 0.661 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)NCCC[NH2+]C1CC1 ZINC000071165647 188305754 /nfs/dbraw/zinc/30/57/54/188305754.db2.gz RMULXRAXBHAGAL-HJWRWDBZSA-N 0 0 240.303 0.666 10 0 BCAERN CC(=O)N1CCC[C@@H]1c1ccnc(N)n1 ZINC000072187728 188306969 /nfs/dbraw/zinc/30/69/69/188306969.db2.gz OBTINUUJLXIXSD-SECBINFHSA-N 0 0 206.249 0.742 10 0 BCAERN CCNC(=O)c1sc(NC)nc1N ZINC000128911815 353305544 /nfs/dbraw/zinc/30/55/44/353305544.db2.gz AVZBYUNKBYKULO-UHFFFAOYSA-N 0 0 200.267 0.517 10 0 BCAERN O=S1(=O)CC(NCc2ccc(F)cc2)C1 ZINC000216408057 538115177 /nfs/dbraw/zinc/11/51/77/538115177.db2.gz ONCVIOOJFQOORR-UHFFFAOYSA-N 0 0 229.276 0.712 10 0 BCAERN Cn1ncc(Cl)c1[C@@H]1CN(C)CCN1 ZINC000076188162 188309398 /nfs/dbraw/zinc/30/93/98/188309398.db2.gz QUIAHLKSAONVQE-QMMMGPOBSA-N 0 0 214.700 0.650 10 0 BCAERN CN(C)c1ccc(OC2CC2)c(C(N)=O)n1 ZINC000095720864 188319715 /nfs/dbraw/zinc/31/97/15/188319715.db2.gz FFCZJTNBICRQCJ-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CC1=CN=C[C@@H](NS(C)(=O)=O)[C@H]1OC1CC1 ZINC000095725277 188320197 /nfs/dbraw/zinc/32/01/97/188320197.db2.gz OHORVPHETSMMFY-ZJUUUORDSA-N 0 0 244.316 0.440 10 0 BCAERN CC1(C)C[C@H]1NS(=O)(=O)c1c[nH]nc1N ZINC000045116661 188325702 /nfs/dbraw/zinc/32/57/02/188325702.db2.gz MMJPULJSJJZKRQ-ZCFIWIBFSA-N 0 0 230.293 0.069 10 0 BCAERN CN(c1ccc(C=O)o1)[C@H]1CCS(=O)(=O)C1 ZINC000050544183 188328799 /nfs/dbraw/zinc/32/87/99/188328799.db2.gz FSJRMQCAPNNBOC-QMMMGPOBSA-N 0 0 243.284 0.715 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccns1 ZINC000639060546 353366743 /nfs/dbraw/zinc/36/67/43/353366743.db2.gz MUJOTELWOJNSRF-HTQZYQBOSA-N 0 0 214.290 0.071 10 0 BCAERN CC(C)[C@H](N)c1nc(CS(C)(=O)=O)no1 ZINC000052788394 188333575 /nfs/dbraw/zinc/33/35/75/188333575.db2.gz HYPIYZVMQHUVKG-ZETCQYMHSA-N 0 0 233.293 0.270 10 0 BCAERN COC[C@H](C)C(=O)N(CC(=O)OC)C(C)C ZINC000103379456 188336136 /nfs/dbraw/zinc/33/61/36/188336136.db2.gz HUIMEBJMKVZPRM-VIFPVBQESA-N 0 0 231.292 0.679 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@@H]1CCCO1 ZINC000103521539 188336225 /nfs/dbraw/zinc/33/62/25/188336225.db2.gz QUTAMIIKVQPDDT-UWVGGRQHSA-N 0 0 215.293 0.906 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)N[C@H]1CCOC1 ZINC000305235842 188337493 /nfs/dbraw/zinc/33/74/93/188337493.db2.gz WYTOEZQHXGLZGF-DTWKUNHWSA-N 0 0 230.308 0.482 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1CCCOC1 ZINC000305068111 188338048 /nfs/dbraw/zinc/33/80/48/188338048.db2.gz NAORBYKQQRMKLF-NXEZZACHSA-N 0 0 229.320 0.936 10 0 BCAERN CC(C)[C@H](Nc1cc(Cl)nc(N)n1)C(N)=O ZINC000225872127 188358027 /nfs/dbraw/zinc/35/80/27/188358027.db2.gz QBNNBKGDXBKUCG-ZETCQYMHSA-N 0 0 243.698 0.634 10 0 BCAERN NC(=O)c1cc(OC2COC2)ccc1N ZINC000165590679 353396601 /nfs/dbraw/zinc/39/66/01/353396601.db2.gz OBJCXUHNXFQGRW-UHFFFAOYSA-N 0 0 208.217 0.145 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000223226763 353369068 /nfs/dbraw/zinc/36/90/68/353369068.db2.gz OFMLAGRAJRUHAJ-XHNCKOQMSA-N 0 0 201.266 0.959 10 0 BCAERN COC(=O)C(=O)N1CC[C@H]2CCCC[C@@H]21 ZINC000165517247 353378533 /nfs/dbraw/zinc/37/85/33/353378533.db2.gz VDTRYTZIRLJNSV-BDAKNGLRSA-N 0 0 211.261 0.951 10 0 BCAERN COC(=O)C(=O)N[C@@H]1CCOC(C)(C)C1 ZINC000165518751 353380891 /nfs/dbraw/zinc/38/08/91/353380891.db2.gz CZFXKBDBXVPZGD-SSDOTTSWSA-N 0 0 215.249 0.233 10 0 BCAERN NC(=S)c1cccc(Cn2cncn2)c1 ZINC000019519648 188349870 /nfs/dbraw/zinc/34/98/70/188349870.db2.gz QIZAFQIKXJXGBL-UHFFFAOYSA-N 0 0 218.285 0.961 10 0 BCAERN CCn1ncnc1CNCCn1cc(C)cn1 ZINC000226389670 538116056 /nfs/dbraw/zinc/11/60/56/538116056.db2.gz VHCWNOAGDGILGW-UHFFFAOYSA-N 0 0 234.307 0.593 10 0 BCAERN O=C([O-])[C@@]1([C@@H]2CCSC2)CC[NH2+]C1 ZINC000405447062 353419991 /nfs/dbraw/zinc/41/99/91/353419991.db2.gz FSEAVHQCEIPIOU-APPZFPTMSA-N 0 0 201.291 0.804 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H](C)N1CCN(C)CC1 ZINC000112858821 188366433 /nfs/dbraw/zinc/36/64/33/188366433.db2.gz AREQYBTYGRMRGD-RYUDHWBXSA-N 0 0 241.379 0.783 10 0 BCAERN COCCC(O)=CC(=O)C(OC)OC ZINC000113817071 538117538 /nfs/dbraw/zinc/11/75/38/538117538.db2.gz DVUKKMIBGWHIIB-UHFFFAOYSA-N 0 0 204.222 0.170 10 0 BCAERN CC(C)[C@H](C)NC(=O)C[NH2+]C[C@@H]1CCCO1 ZINC000042221823 188396596 /nfs/dbraw/zinc/39/65/96/188396596.db2.gz ARMFHOXDAUAALV-QWRGUYRKSA-N 0 0 228.336 0.916 10 0 BCAERN C=CC(=O)N1CCC[C@H]1C(=O)N1CCOCC1 ZINC000037829522 188398726 /nfs/dbraw/zinc/39/87/26/188398726.db2.gz FHYYBFSBZIMVTK-JTQLQIEISA-N 0 0 238.287 0.022 10 0 BCAERN O=c1[nH]ncn1-c1cc(Br)ccn1 ZINC000230393526 353492765 /nfs/dbraw/zinc/49/27/65/353492765.db2.gz MBNWBWIUGCXUOW-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN CNS(=O)(=O)Nc1ccccc1N ZINC000160199132 353529401 /nfs/dbraw/zinc/52/94/01/353529401.db2.gz QCQBLDZULFGTTQ-UHFFFAOYSA-N 0 0 201.251 0.145 10 0 BCAERN COCc1nc(NN)cc(SC)n1 ZINC000160204172 353639788 /nfs/dbraw/zinc/63/97/88/353639788.db2.gz IDFTWEPZFCMVKY-UHFFFAOYSA-N 0 0 200.267 0.631 10 0 BCAERN COCCn1nc(N)nc1Br ZINC000231801903 353661854 /nfs/dbraw/zinc/66/18/54/353661854.db2.gz XJNFXMNTVCASLR-UHFFFAOYSA-N 0 0 221.058 0.269 10 0 BCAERN Nc1nc(Br)n(-c2cncnc2)n1 ZINC000231804028 353662248 /nfs/dbraw/zinc/66/22/48/353662248.db2.gz LTAOPKCJXPHYCW-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN Cc1cc(NC[C@@H]2COCC[NH2+]2)c(C#N)cn1 ZINC000399027848 353690868 /nfs/dbraw/zinc/69/08/68/353690868.db2.gz ICUSFLQESCYNKQ-LLVKDONJSA-N 0 0 232.287 0.084 10 0 BCAERN COC(=O)Cc1nc2nccc(C)n2n1 ZINC000232309162 353708381 /nfs/dbraw/zinc/70/83/81/353708381.db2.gz DHVBVURFRZVNTH-UHFFFAOYSA-N 0 0 206.205 0.148 10 0 BCAERN CCOC(=O)[C@@H](O)c1ccc(O)c(OC)c1 ZINC000065749018 353747610 /nfs/dbraw/zinc/74/76/10/353747610.db2.gz JANQOURSKMXOPR-JTQLQIEISA-N 0 0 226.228 0.997 10 0 in-vitro BCAERN N#CN1CC[C@@H](NC(=O)Cc2ccccc2)C1 ZINC000090568987 181053247 /nfs/dbraw/zinc/05/32/47/181053247.db2.gz WVMVLULZYCZUEL-GFCCVEGCSA-N 0 0 229.283 0.901 10 0 BCAERN C[C@H]1COCC[C@@]1(O)c1cnc(N)s1 ZINC000301028288 363341890 /nfs/dbraw/zinc/34/18/90/363341890.db2.gz QGVUSKCHWRLPEP-RCOVLWMOSA-N 0 0 214.290 0.969 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCOC[C@H]2C ZINC000301039722 363360307 /nfs/dbraw/zinc/36/03/07/363360307.db2.gz VRVUYWCDZGWUJM-JEZHCXPESA-N 0 0 200.234 0.744 10 0 BCAERN CC(C)(O)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000185720591 535259118 /nfs/dbraw/zinc/25/91/18/535259118.db2.gz YVEOUNLXDWNOBK-IUCAKERBSA-N 0 0 215.293 0.425 10 0 BCAERN COCc1nc(CN[C@H](C)COC)no1 ZINC000309188599 491063506 /nfs/dbraw/zinc/06/35/06/491063506.db2.gz PIKQQEGJMRAIAG-SSDOTTSWSA-N 0 0 215.253 0.341 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000334749554 354474337 /nfs/dbraw/zinc/47/43/37/354474337.db2.gz JNTNFDSIFUCJKE-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN CCOC1CN(C(=O)N[C@@H]2CCO[C@H]2C)C1 ZINC000334797685 354552161 /nfs/dbraw/zinc/55/21/61/354552161.db2.gz KEASDKFTILOIRM-WCBMZHEXSA-N 0 0 228.292 0.594 10 0 BCAERN CC(C)COCCN1CCO[C@@H](CO)C1 ZINC000232669995 363378409 /nfs/dbraw/zinc/37/84/09/363378409.db2.gz APTGUYRKVBPRIA-LLVKDONJSA-N 0 0 217.309 0.352 10 0 BCAERN CS(=O)(=O)Nc1cc(N)cc(CO)c1 ZINC000202478295 491066880 /nfs/dbraw/zinc/06/68/80/491066880.db2.gz HLPSSKQKZBRDAS-UHFFFAOYSA-N 0 0 216.262 0.133 10 0 BCAERN CCC(=O)CCCN1CCO[C@H](CO)C1 ZINC000232860322 363387052 /nfs/dbraw/zinc/38/70/52/363387052.db2.gz GWNRWJTZEKZPOZ-NSHDSACASA-N 0 0 215.293 0.439 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472248 358490948 /nfs/dbraw/zinc/49/09/48/358490948.db2.gz QQQSSQDBJDCNSD-DTWKUNHWSA-N 0 0 228.292 0.580 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482371 358491590 /nfs/dbraw/zinc/49/15/90/358491590.db2.gz SKJZIPYDMKILIZ-VHSXEESVSA-N 0 0 242.319 0.888 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040482363 358491091 /nfs/dbraw/zinc/49/10/91/358491091.db2.gz DWDJYAKNWNLNSD-RKDXNWHRSA-N 0 0 228.292 0.498 10 0 BCAERN O=C1NCCN[C@H]1c1ccc(Cl)nc1 ZINC000075089123 363413607 /nfs/dbraw/zinc/41/36/07/363413607.db2.gz FKDNPTDMTNIXEL-QMMMGPOBSA-N 0 0 211.652 0.496 10 0 BCAERN CC[C@@H](O)[C@@H](NC(C)=O)P(=O)(OC)OC ZINC000584602548 491069901 /nfs/dbraw/zinc/06/99/01/491069901.db2.gz OLXXRRXLENXXCN-SFYZADRCSA-N 0 0 239.208 0.705 10 0 BCAERN C[C@@H](CNc1ncccc1N)[S@](C)=O ZINC000229713404 354986002 /nfs/dbraw/zinc/98/60/02/354986002.db2.gz LUADMQMVDFQBHD-WJWGPLDTSA-N 0 0 213.306 0.843 10 0 BCAERN Nc1nc(-c2cncnc2)nc(=S)[nH]1 ZINC000229822987 355419836 /nfs/dbraw/zinc/41/98/36/355419836.db2.gz FHLNSWIUECGKQL-UHFFFAOYSA-N 0 0 206.234 0.200 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040177273 355397813 /nfs/dbraw/zinc/39/78/13/355397813.db2.gz NAYXCZGEQPHSAL-IVZWLZJFSA-N 0 0 242.319 0.585 10 0 BCAERN NC(=[NH2+])c1ccccc1NCCC(=O)[O-] ZINC000028232045 181196064 /nfs/dbraw/zinc/19/60/64/181196064.db2.gz KYLGDWWIZZXXAX-UHFFFAOYSA-N 0 0 207.233 0.857 10 0 BCAERN C[C@@H]1C[C@H](CNC(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000389074818 355596941 /nfs/dbraw/zinc/59/69/41/355596941.db2.gz XLKHDLQAUSZXCU-OPRDCNLKSA-N 0 0 240.303 0.054 10 0 BCAERN CN(CC(F)F)c1nc[nH]c(=O)c1N ZINC000166576806 355695292 /nfs/dbraw/zinc/69/52/92/355695292.db2.gz XUYPURJHQBLJTL-UHFFFAOYSA-N 0 0 204.180 0.053 10 0 BCAERN NC1=NC(=O)[C@@H](c2ncc(Cl)s2)O1 ZINC000223357771 355759669 /nfs/dbraw/zinc/75/96/69/355759669.db2.gz RXKWNEPIFSFNMA-VKHMYHEASA-N 0 0 217.637 0.709 10 0 BCAERN C[C@@H]1OCC[C@@H]1c1nc(N)nc(=S)[nH]1 ZINC000137326001 355771412 /nfs/dbraw/zinc/77/14/12/355771412.db2.gz VOSAYSUKSDUHLA-WHFBIAKZSA-N 0 0 212.278 0.635 10 0 BCAERN NC(=O)c1cnn(-c2ccc(F)cc2)c1N ZINC000100227920 181209045 /nfs/dbraw/zinc/20/90/45/181209045.db2.gz UIXMSHRCRXWXJF-UHFFFAOYSA-N 0 0 220.207 0.523 10 0 BCAERN NC(=O)C(F)(F)[C@H](O)c1cccnc1 ZINC000022057449 181212784 /nfs/dbraw/zinc/21/27/84/181212784.db2.gz GNDJRERNXNTLQZ-ZCFIWIBFSA-N 0 0 202.160 0.236 10 0 in-vitro BCAERN CC(C)(C)OC(=O)N1CCN([N+](=O)[O-])CC1 ZINC000096031260 355780040 /nfs/dbraw/zinc/78/00/40/355780040.db2.gz JRRYIWXZPLEVHA-UHFFFAOYSA-N 0 0 231.252 0.731 10 0 BCAERN N=c1oc2ccc(O)cc2cc1C(N)=O ZINC000013861381 181212240 /nfs/dbraw/zinc/21/22/40/181212240.db2.gz WGTXGYFYUFECCA-UHFFFAOYSA-N 0 0 204.185 0.717 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@@H]2CC[C@H](C)C2)C1 ZINC000336037833 134060292 /nfs/dbraw/zinc/06/02/92/134060292.db2.gz MBWRTZHUCIFADC-WCBMZHEXSA-N 0 0 239.319 0.705 10 0 BCAERN Cn1cnc(S(=O)(=O)NC2CC2)c1Cl ZINC000035186414 355874329 /nfs/dbraw/zinc/87/43/29/355874329.db2.gz SOGYBWDTFHRZFG-UHFFFAOYSA-N 0 0 235.696 0.514 10 0 BCAERN COC1CCN(C(=O)N2CC[C@@](C)(O)C2)CC1 ZINC000336054043 134065493 /nfs/dbraw/zinc/06/54/93/134065493.db2.gz GQBVQTSVSXNLMP-GFCCVEGCSA-N 0 0 242.319 0.674 10 0 BCAERN CC(C)Oc1cccnc1S(N)(=O)=O ZINC000160318521 355880931 /nfs/dbraw/zinc/88/09/31/355880931.db2.gz KYLFKATWFOXWRH-UHFFFAOYSA-N 0 0 216.262 0.516 10 0 BCAERN Nc1cccc(Cl)c1NS(N)(=O)=O ZINC000167405768 355991882 /nfs/dbraw/zinc/99/18/82/355991882.db2.gz MRYYOEJNDCIAIX-UHFFFAOYSA-N 0 0 221.669 0.538 10 0 BCAERN NC(=O)CCN1CCN(CC(F)(F)F)CC1 ZINC000059693605 181224732 /nfs/dbraw/zinc/22/47/32/181224732.db2.gz XGUOSASLAALVAJ-UHFFFAOYSA-N 0 0 239.241 0.042 10 0 BCAERN C[C@H]([NH2+][C@H]1CCC[C@@]1(C)CO)C(N)=O ZINC000389281976 355948691 /nfs/dbraw/zinc/94/86/91/355948691.db2.gz SGKHNDRKLHNAMP-NRPADANISA-N 0 0 200.282 0.001 10 0 BCAERN NC(=O)CNC(=O)c1ccc(Cl)cc1N ZINC000021963493 181235641 /nfs/dbraw/zinc/23/56/41/181235641.db2.gz SDWLKDZDXPAGOD-UHFFFAOYSA-N 0 0 227.651 0.137 10 0 BCAERN NC(=O)CNC(=O)c1cccc2c1NCCC2 ZINC000050957568 181235919 /nfs/dbraw/zinc/23/59/19/181235919.db2.gz HCXBJZDOJWTOMV-UHFFFAOYSA-N 0 0 233.271 0.260 10 0 BCAERN NC(=O)C[NH2+]C[C@@H]1Cc2ccccc2O1 ZINC000037999739 181236177 /nfs/dbraw/zinc/23/61/77/181236177.db2.gz HEJYEYPASFVNPC-VIFPVBQESA-N 0 0 206.245 0.065 10 0 BCAERN NC(=O)CNc1ncnc2ccsc21 ZINC000036961462 181238455 /nfs/dbraw/zinc/23/84/55/181238455.db2.gz FISQOYBUNMIQES-UHFFFAOYSA-N 0 0 208.246 0.589 10 0 BCAERN NC(=O)COc1ccc(N)c2cccnc12 ZINC000037657871 181239072 /nfs/dbraw/zinc/23/90/72/181239072.db2.gz AODDBVOXBAURKU-UHFFFAOYSA-N 0 0 217.228 0.681 10 0 BCAERN NC(=O)COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1 ZINC000005649562 181239214 /nfs/dbraw/zinc/23/92/14/181239214.db2.gz IHGBKKDKJAGMPU-VIFPVBQESA-N 0 0 238.243 0.025 10 0 BCAERN NC(=O)CSc1ccc(F)cc1N ZINC000037195207 181240651 /nfs/dbraw/zinc/24/06/51/181240651.db2.gz TVUVTIXFBDJXNG-UHFFFAOYSA-N 0 0 200.238 0.985 10 0 BCAERN NC(=O)CCN1C(=S)N=NC1c1ccccn1 ZINC000036747561 181228190 /nfs/dbraw/zinc/22/81/90/181228190.db2.gz KDNHDPJWTSTUBG-UHFFFAOYSA-N 0 0 249.299 0.504 10 0 BCAERN NC(=O)CN1CC[C@@H](c2ccccc2)C1=O ZINC000027748614 181233506 /nfs/dbraw/zinc/23/35/06/181233506.db2.gz DROLHVURZBCOJB-JTQLQIEISA-N 0 0 218.256 0.488 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1cc(F)cc(F)c1 ZINC000037623218 181241909 /nfs/dbraw/zinc/24/19/09/181241909.db2.gz UUVYGCFCQPRYBJ-MRVPVSSYSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NCCC1=CCCCC1 ZINC000037626205 181241979 /nfs/dbraw/zinc/24/19/79/181241979.db2.gz PALVPDHIFNVZLX-SNVBAGLBSA-N 0 0 239.319 0.196 10 0 BCAERN CC(=O)C[C@@H]1CCCCCN1S(N)(=O)=O ZINC000167496285 356109625 /nfs/dbraw/zinc/10/96/25/356109625.db2.gz POIGCFFEWPYINU-VIFPVBQESA-N 0 0 234.321 0.414 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NC1CCCCCC1 ZINC000037481916 181243906 /nfs/dbraw/zinc/24/39/06/181243906.db2.gz HINBHNAVWAFSKA-VIFPVBQESA-N 0 0 227.308 0.028 10 0 BCAERN NC(=O)Cn1cc(N[C@@H]2CCCSC2)cn1 ZINC000061576299 181248617 /nfs/dbraw/zinc/24/86/17/181248617.db2.gz AOEXGYHEBOCAJL-MRVPVSSYSA-N 0 0 240.332 0.676 10 0 BCAERN NC(=O)NC(=O)CCSc1ccc(N)cc1 ZINC000037181747 181254054 /nfs/dbraw/zinc/25/40/54/181254054.db2.gz NIBHIIFPAVMOJK-UHFFFAOYSA-N 0 0 239.300 0.946 10 0 BCAERN NC(=O)NC(=O)CNCc1ccccc1Cl ZINC000020045585 181254728 /nfs/dbraw/zinc/25/47/28/181254728.db2.gz PKPRJILMPYZGIN-UHFFFAOYSA-N 0 0 241.678 0.625 10 0 BCAERN NC(=O)NC(=O)CSc1ccc(N)cc1F ZINC000037194542 181255251 /nfs/dbraw/zinc/25/52/51/181255251.db2.gz PNFQVJWYOAKZEB-UHFFFAOYSA-N 0 0 243.263 0.695 10 0 BCAERN NC(=O)NC(=O)COc1ccc(Cl)cc1N ZINC000019512262 181255407 /nfs/dbraw/zinc/25/54/07/181255407.db2.gz OJIHSHCKHOVUHI-UHFFFAOYSA-N 0 0 243.650 0.496 10 0 BCAERN NC(=O)NC(NC(N)=O)c1ccccc1 ZINC000001506800 181255424 /nfs/dbraw/zinc/25/54/24/181255424.db2.gz SMJOFQSSPKFHCG-UHFFFAOYSA-N 0 0 208.221 0.022 10 0 BCAERN NC(=O)NC(=O)CNc1ccc2c(c1)OCO2 ZINC000020056438 181255628 /nfs/dbraw/zinc/25/56/28/181255628.db2.gz ZFJXTKHLTPQDAT-UHFFFAOYSA-N 0 0 237.215 0.022 10 0 BCAERN NC(=O)NC(=O)c1ccc2nc(N)sc2c1 ZINC000082697305 181255691 /nfs/dbraw/zinc/25/56/91/181255691.db2.gz AEEMYQMTPCRBAM-UHFFFAOYSA-N 0 0 236.256 0.687 10 0 BCAERN NC(=O)Nc1cc2c(cc1N)OCC(=O)N2 ZINC000036743812 181262913 /nfs/dbraw/zinc/26/29/13/181262913.db2.gz UDGFCIJXKWAENE-UHFFFAOYSA-N 0 0 222.204 0.090 10 0 BCAERN NC(=O)[C@@H](NCC(F)(F)F)[C@H]1CCOC1 ZINC000037971392 181265554 /nfs/dbraw/zinc/26/55/54/181265554.db2.gz AIXRYBQAXQMNSR-WDSKDSINSA-N 0 0 226.198 0.029 10 0 BCAERN NC(=O)[C@@H](SC[C@H](O)CO)c1ccccc1 ZINC000177420073 181266447 /nfs/dbraw/zinc/26/64/47/181266447.db2.gz AOQDJWOEGCZELA-ZJUUUORDSA-N 0 0 241.312 0.299 10 0 BCAERN NC(=O)[C@@H]1CCCCN1C(=O)c1cccc(N)c1 ZINC000037799389 181267801 /nfs/dbraw/zinc/26/78/01/181267801.db2.gz ICKITBIBEOWRJG-NSHDSACASA-N 0 0 247.298 0.749 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)CNc1ccccc1 ZINC000037635129 181269795 /nfs/dbraw/zinc/26/97/95/181269795.db2.gz JYGMWJKXMFQRLH-NSHDSACASA-N 0 0 247.298 0.575 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ncnc(Cl)c1N ZINC000062362316 181271213 /nfs/dbraw/zinc/27/12/13/181271213.db2.gz OOFUUSCLCBRALI-YFKPBYRVSA-N 0 0 241.682 0.166 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)c1ccccc1 ZINC000091785777 181272133 /nfs/dbraw/zinc/27/21/33/181272133.db2.gz WRSMDGRYIIDBKZ-JTQLQIEISA-N 0 0 234.255 0.013 10 0 BCAERN CC(=O)N1CCN(c2nsnc2Cl)CC1 ZINC000035232151 356422900 /nfs/dbraw/zinc/42/29/00/356422900.db2.gz RZWNFBYWTPTHDY-UHFFFAOYSA-N 0 0 246.723 0.860 10 0 BCAERN NC(=O)C1CCN(c2nsnc2Cl)CC1 ZINC000035232201 356422968 /nfs/dbraw/zinc/42/29/68/356422968.db2.gz YBEMIXJZRCYGCI-UHFFFAOYSA-N 0 0 246.723 0.893 10 0 BCAERN CCC(F)(F)CN1C[C@H](O)C[C@@H]1CO ZINC000639556706 356461193 /nfs/dbraw/zinc/46/11/93/356461193.db2.gz YCZVECSMJOEECO-HTQZYQBOSA-N 0 0 209.236 0.459 10 0 BCAERN COCN1c2ccc(OC)cc2C(=O)C1=O ZINC000390409005 356463064 /nfs/dbraw/zinc/46/30/64/356463064.db2.gz DRVLYTFZIHTTSF-UHFFFAOYSA-N 0 0 221.212 0.828 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1COCC(=O)C1 ZINC000146020274 356484484 /nfs/dbraw/zinc/48/44/84/356484484.db2.gz AHPAKDHLONQYCU-SSDOTTSWSA-N 0 0 215.249 0.869 10 0 BCAERN NC(=O)[C@H]1CCCCN1C(=O)c1cc(N)c[nH]1 ZINC000042270588 181279341 /nfs/dbraw/zinc/27/93/41/181279341.db2.gz RTWAFZJFQNVJIS-SECBINFHSA-N 0 0 236.275 0.077 10 0 BCAERN CC(C)n1cnnc1[C@H](C)S(C)(=O)=O ZINC000168019623 356491004 /nfs/dbraw/zinc/49/10/04/356491004.db2.gz DVADVDFBDFYQNK-ZETCQYMHSA-N 0 0 217.294 0.965 10 0 BCAERN NC(=O)[C@H]1CCC[C@H]1Nc1ncc(F)cn1 ZINC000301808845 181281988 /nfs/dbraw/zinc/28/19/88/181281988.db2.gz ZHGWDNJJJXFOQC-JGVFFNPUSA-N 0 0 224.239 0.682 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)[C@H]1CC=CCC1 ZINC000091779160 181283119 /nfs/dbraw/zinc/28/31/19/181283119.db2.gz WAWPEFYHLNHVDX-VHSXEESVSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)c1cccs1 ZINC000091785142 181283845 /nfs/dbraw/zinc/28/38/45/181283845.db2.gz RWCMIYFODMEFBA-SSDOTTSWSA-N 0 0 240.284 0.074 10 0 BCAERN C[C@@H](O)CCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000087924136 491093274 /nfs/dbraw/zinc/09/32/74/491093274.db2.gz MKHYSUVTWNDERA-IWSPIJDZSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)Cc2cn[nH]c2)O1 ZINC000087924131 491093280 /nfs/dbraw/zinc/09/32/80/491093280.db2.gz RXJUVQCODSVOBF-WCBMZHEXSA-N 0 0 223.276 0.936 10 0 BCAERN NC(=O)c1c(-c2ccccc2)no[n+]1[O-] ZINC000013831546 181286575 /nfs/dbraw/zinc/28/65/75/181286575.db2.gz SRCWGMVFWXIPTF-UHFFFAOYSA-N 0 0 205.173 0.074 10 0 BCAERN CO[C@@H]1C[C@@H](CO)[N@H+](C[C@H]2CC(C)(C)CO2)C1 ZINC000639633861 356548691 /nfs/dbraw/zinc/54/86/91/356548691.db2.gz CMLXPZHYVDBPDW-QJPTWQEYSA-N 0 0 243.347 0.883 10 0 BCAERN CC1(C)CC[C@H](CN2CCO[C@@H](CO)C2)O1 ZINC000226041650 535325384 /nfs/dbraw/zinc/32/53/84/535325384.db2.gz NYGGEKYNTKLBSM-GHMZBOCLSA-N 0 0 229.320 0.637 10 0 BCAERN Nc1ncn(CCOCC(F)(F)F)n1 ZINC000049311142 538469360 /nfs/dbraw/zinc/46/93/60/538469360.db2.gz JHIYDUYFIQQKAG-UHFFFAOYSA-N 0 0 210.159 0.439 10 0 BCAERN NC(=O)c1cc(Br)cn1N ZINC000238594259 181287546 /nfs/dbraw/zinc/28/75/46/181287546.db2.gz PLMRKXQGCOKIFW-UHFFFAOYSA-N 0 0 204.027 0.063 10 0 BCAERN CCn1cc([C@@H](C)S(N)(=O)=O)cn1 ZINC000050349916 538469723 /nfs/dbraw/zinc/46/97/23/538469723.db2.gz ONZQEKVJIYLFAF-ZCFIWIBFSA-N 0 0 203.267 0.253 10 0 BCAERN CC(C)(C(N)=S)N1C(=O)CCCC1=O ZINC000040350143 356649047 /nfs/dbraw/zinc/64/90/47/356649047.db2.gz WIGJRVMRIOGDTJ-UHFFFAOYSA-N 0 0 214.290 0.590 10 0 BCAERN [NH3+]Cc1nnn(C2CCCCC2)c1C(=O)[O-] ZINC000675051324 538474615 /nfs/dbraw/zinc/47/46/15/538474615.db2.gz GSRSGEJTWFKFDC-UHFFFAOYSA-N 0 0 224.264 0.940 10 0 BCAERN CCn1cc(-c2ccoc2S(N)(=O)=O)cn1 ZINC000675055632 538475969 /nfs/dbraw/zinc/47/59/69/538475969.db2.gz XWLDGCFWOWPBFI-UHFFFAOYSA-N 0 0 241.272 0.810 10 0 BCAERN Nc1c(-c2cc(C3CC3)no2)cnn1CCO ZINC000675055547 538476078 /nfs/dbraw/zinc/47/60/78/538476078.db2.gz VYNXZUSLDJABNR-UHFFFAOYSA-N 0 0 234.259 0.990 10 0 BCAERN CNC(=O)[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)NC1 ZINC000675056208 538477820 /nfs/dbraw/zinc/47/78/20/538477820.db2.gz LSJRTQSZVVWHLJ-BDAKNGLRSA-N 0 0 242.319 0.442 10 0 BCAERN Cc1occc1C(=O)N[C@@H](C)C(N)=S ZINC000040351848 356651897 /nfs/dbraw/zinc/65/18/97/356651897.db2.gz NWFMGSGIACMJPC-YFKPBYRVSA-N 0 0 212.274 0.992 10 0 BCAERN COCCn1c(C2CC2)ccc(N)c1=O ZINC000675062401 538488651 /nfs/dbraw/zinc/48/86/51/538488651.db2.gz CZSPYKZNFQBRCY-UHFFFAOYSA-N 0 0 208.261 0.954 10 0 BCAERN O=Cc1cn(-c2cc[nH+]cc2C(=O)[O-])cn1 ZINC000675062530 538488773 /nfs/dbraw/zinc/48/87/73/538488773.db2.gz HQYGENOEFPPRQM-UHFFFAOYSA-N 0 0 217.184 0.778 10 0 BCAERN O=Cc1c(F)cncc1N1CC[C@H](O)C1 ZINC000675063513 538490091 /nfs/dbraw/zinc/49/00/91/538490091.db2.gz GVOWDSLKDPDLGC-ZETCQYMHSA-N 0 0 210.208 0.604 10 0 BCAERN C[C@@H]1CN(c2ccc(C=O)nc2)C[C@@H]1O ZINC000675064975 538491991 /nfs/dbraw/zinc/49/19/91/538491991.db2.gz ZPRDHRWXZLCDQH-KCJUWKMLSA-N 0 0 206.245 0.711 10 0 BCAERN COC(=O)[C@H]1CCN(c2cnc(C=O)cn2)C1 ZINC000675067273 538493401 /nfs/dbraw/zinc/49/34/01/538493401.db2.gz DECIXYGISBVPRQ-QMMMGPOBSA-N 0 0 235.243 0.288 10 0 BCAERN COC(=O)[C@H]1CCN(c2ccc(C=O)nc2)C1 ZINC000675067758 538495057 /nfs/dbraw/zinc/49/50/57/538495057.db2.gz JHNQRWBBPQYYLO-VIFPVBQESA-N 0 0 234.255 0.893 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]12 ZINC000675068533 538496777 /nfs/dbraw/zinc/49/67/77/538496777.db2.gz BIRDAECCBDABLF-UTINFBMNSA-N 0 0 241.287 0.073 10 0 BCAERN CCS(=O)(=O)CCCn1cc(N)cn1 ZINC000083441852 538499697 /nfs/dbraw/zinc/49/96/97/538499697.db2.gz WLEGPDOSBTUUGP-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN O=C([O-])c1nnc2n1CCC[NH2+]C21CCC1 ZINC000675070019 538499790 /nfs/dbraw/zinc/49/97/90/538499790.db2.gz ZNUSCNLTRGTRAZ-UHFFFAOYSA-N 0 0 222.248 0.349 10 0 BCAERN O=C(N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]12)C1CC1 ZINC000675070263 538500161 /nfs/dbraw/zinc/50/01/61/538500161.db2.gz NKHRFGHPEKMDMJ-CPOMMVLXSA-N 0 0 209.289 0.920 10 0 BCAERN CCS(=O)(=O)CCCn1cc(C)c(N)n1 ZINC000083441866 538500434 /nfs/dbraw/zinc/50/04/34/538500434.db2.gz QJCUCQXKMHZXCA-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN CCOC(=O)CCCCC[S@@](N)=O ZINC000675071156 538501604 /nfs/dbraw/zinc/50/16/04/538501604.db2.gz IQXXWSXQLSVVAI-ZDUSSCGKSA-N 0 0 207.295 0.732 10 0 BCAERN COC(=O)[C@@H]1CCCC[C@H]1[S@](N)=O ZINC000675070539 538501665 /nfs/dbraw/zinc/50/16/65/538501665.db2.gz BBYXFQYNSXHEHR-FRSIUCEKSA-N 0 0 205.279 0.341 10 0 BCAERN CO[C@H](C[S@](N)=O)C1CCOCC1 ZINC000675071140 538501925 /nfs/dbraw/zinc/50/19/25/538501925.db2.gz IFVWJVVGJHYZGC-AMIZOPFISA-N 0 0 207.295 0.050 10 0 BCAERN CO[C@H](C[S@@](N)=O)C1CCOCC1 ZINC000675071142 538502071 /nfs/dbraw/zinc/50/20/71/538502071.db2.gz IFVWJVVGJHYZGC-OQPBUACISA-N 0 0 207.295 0.050 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000323992040 356673174 /nfs/dbraw/zinc/67/31/74/356673174.db2.gz KPBUURAZDQOGLC-KOLCDFICSA-N 0 0 224.304 0.673 10 0 BCAERN CC(C)(C)OC(=O)N1CC([S@](N)=O)C1 ZINC000675071458 538502651 /nfs/dbraw/zinc/50/26/51/538502651.db2.gz LUSWWDHFPZCZRL-CQSZACIVSA-N 0 0 220.294 0.228 10 0 BCAERN O=C([O-])c1cn(C[C@@H]2CCCC[NH2+]C2)nn1 ZINC000675072871 538504355 /nfs/dbraw/zinc/50/43/55/538504355.db2.gz OECJODJHPNNCBJ-MRVPVSSYSA-N 0 0 224.264 0.366 10 0 BCAERN CC(C)C(=O)N1CCCc2c(CO)[nH]nc21 ZINC000675072970 538504358 /nfs/dbraw/zinc/50/43/58/538504358.db2.gz FMRZGUJMHORAQZ-UHFFFAOYSA-N 0 0 223.276 0.837 10 0 BCAERN C[C@@H](O)c1cn(Cc2csc(N)n2)nn1 ZINC000675073031 538504500 /nfs/dbraw/zinc/50/45/00/538504500.db2.gz JYOJDPIFJXNRAM-RXMQYKEDSA-N 0 0 225.277 0.418 10 0 BCAERN CC(C)S(=O)(=O)[N-]c1nc(C[NH3+])cs1 ZINC000675073912 538506387 /nfs/dbraw/zinc/50/63/87/538506387.db2.gz VOMGYVAKUJFDNG-UHFFFAOYSA-N 0 0 235.334 0.752 10 0 BCAERN CCOC(=O)c1cc(S(=O)(=O)NC)n(C)c1 ZINC000675075243 538508951 /nfs/dbraw/zinc/50/89/51/538508951.db2.gz IZNJWPPWKUCRLL-UHFFFAOYSA-N 0 0 246.288 0.110 10 0 BCAERN OC1CC[NH+](C[C@@H]2C[C@@H]3COC[C@H]3O2)CC1 ZINC000675079388 538517678 /nfs/dbraw/zinc/51/76/78/538517678.db2.gz FSSLUNRXIOGIDV-ADEWGFFLSA-N 0 0 227.304 0.247 10 0 BCAERN O=C(C1CC1)[C@H]1CCCCS1(=O)=O ZINC000168641874 356691940 /nfs/dbraw/zinc/69/19/40/356691940.db2.gz NCWCVZCTQYITFS-MRVPVSSYSA-N 0 0 202.275 0.933 10 0 BCAERN Cn1cc(CN2CCC[C@H]([NH3+])C2)c(C(=O)[O-])n1 ZINC000675081035 538520679 /nfs/dbraw/zinc/52/06/79/538520679.db2.gz ZXYHYWXICJFVQH-VIFPVBQESA-N 0 0 238.291 0.041 10 0 BCAERN COCN1C(=O)c2ccc(N)cc2C1=O ZINC000083748878 538521127 /nfs/dbraw/zinc/52/11/27/538521127.db2.gz HXXYAEGIKZLIGJ-UHFFFAOYSA-N 0 0 206.201 0.469 10 0 BCAERN O=Cc1ccc(N2CCCNC(=O)C2)o1 ZINC000083747865 538521347 /nfs/dbraw/zinc/52/13/47/538521347.db2.gz YYJMWGSSHQEBSQ-UHFFFAOYSA-N 0 0 208.217 0.418 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2cncn2)C1 ZINC000086626848 538558121 /nfs/dbraw/zinc/55/81/21/538558121.db2.gz YNVCJQVVCGOPLV-CBAPKCEASA-N 0 0 210.237 0.046 10 0 BCAERN CC1(C)OCc2c1n1nc[nH]c1nc2=O ZINC000311836338 538535689 /nfs/dbraw/zinc/53/56/89/538535689.db2.gz MPYGHISGDAWPDD-UHFFFAOYSA-N 0 0 206.205 0.595 10 0 BCAERN NS(=O)(=O)[C@H]1CCCc2cccnc21 ZINC000086737891 538558872 /nfs/dbraw/zinc/55/88/72/538558872.db2.gz MDYKPMBGTRCVDZ-QMMMGPOBSA-N 0 0 212.274 0.748 10 0 BCAERN CN(C)c1ccc2c(c1)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000380515630 538542843 /nfs/dbraw/zinc/54/28/43/538542843.db2.gz SMFZPBPGYLEKRC-NSHDSACASA-N 0 0 220.272 0.852 10 0 BCAERN CCc1cnn(CC[C@](C)([NH3+])C(=O)[O-])c1 ZINC000402016314 538543208 /nfs/dbraw/zinc/54/32/08/538543208.db2.gz MXISUIFCSVQUKI-JTQLQIEISA-N 0 0 211.265 0.638 10 0 BCAERN COc1cccc(Cn2cc(N)nn2)n1 ZINC000086491520 538555677 /nfs/dbraw/zinc/55/56/77/538555677.db2.gz WZUUGTFONPEHOC-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CCn1ncnc1Cn1cc(C)c(N)n1 ZINC000083978532 538526203 /nfs/dbraw/zinc/52/62/03/538526203.db2.gz DDXAFAFBJNCZJQ-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CCNS(=O)(=O)c1cc(CO)ccc1OC ZINC000084152107 538527105 /nfs/dbraw/zinc/52/71/05/538527105.db2.gz JKPVDBRXMFROEL-UHFFFAOYSA-N 0 0 245.300 0.486 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2ccnc2)C1 ZINC000086626582 538557773 /nfs/dbraw/zinc/55/77/73/538557773.db2.gz WJSWILLVDBOQGP-WCBMZHEXSA-N 0 0 209.249 0.651 10 0 BCAERN O=Cc1ccc(N2CCC[C@@H]2CO)nc1 ZINC000087717681 538569047 /nfs/dbraw/zinc/56/90/47/538569047.db2.gz FRFYWNZZEUYQIY-SNVBAGLBSA-N 0 0 206.245 0.855 10 0 BCAERN Cc1cc(C=O)cnc1N1CC[C@H](O)C1 ZINC000087717840 538569125 /nfs/dbraw/zinc/56/91/25/538569125.db2.gz SRZCHBBAPSLMJX-JTQLQIEISA-N 0 0 206.245 0.774 10 0 BCAERN Cn1cc(CCCn2ccc(N)n2)cn1 ZINC000314057416 538592422 /nfs/dbraw/zinc/59/24/22/538592422.db2.gz XTWFEBSIVMXTCS-UHFFFAOYSA-N 0 0 205.265 0.832 10 0 BCAERN CCc1cc(CC)n(C[C@H]([NH3+])C(=O)[O-])n1 ZINC000132456554 538600947 /nfs/dbraw/zinc/60/09/47/538600947.db2.gz UKLPBVNDDNXGBX-VIFPVBQESA-N 0 0 211.265 0.420 10 0 BCAERN COC(=O)c1cc(N)cn1CC[C@@H](C)O ZINC000133760312 538603774 /nfs/dbraw/zinc/60/37/74/538603774.db2.gz DCIXGLNXNDLZTH-SSDOTTSWSA-N 0 0 212.249 0.628 10 0 BCAERN CN(C)NS(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000133915984 538606999 /nfs/dbraw/zinc/60/69/99/538606999.db2.gz WFSAGIPMIMATET-UHFFFAOYSA-N 0 0 249.723 0.677 10 0 BCAERN Nc1cccn(Cc2nccs2)c1=O ZINC000087376594 538566241 /nfs/dbraw/zinc/56/62/41/538566241.db2.gz CRBCKWXFDUUYQI-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN [NH3+]CCCC[C@@H](C(=O)[O-])[C@H]1CCOC1 ZINC000128623383 538566326 /nfs/dbraw/zinc/56/63/26/538566326.db2.gz KEVZWJYYGXHEEO-DTWKUNHWSA-N 0 0 201.266 0.853 10 0 BCAERN Cn1nccc1NC(=O)N[C@H]1CCCC[C@H]1O ZINC000154939827 538690426 /nfs/dbraw/zinc/69/04/26/538690426.db2.gz XZAALERDLJXELO-DTWKUNHWSA-N 0 0 238.291 0.845 10 0 BCAERN CCN(CCC(=O)OC)S(=O)(=O)C(F)F ZINC000038024749 169820511 /nfs/dbraw/zinc/82/05/11/169820511.db2.gz HKHMIYPDJBOSLV-UHFFFAOYSA-N 0 0 245.247 0.424 10 0 BCAERN CCc1nc(=N[C@H]2C[NH2+]CC[C@@H]2C)s[n-]1 ZINC000389699144 357016637 /nfs/dbraw/zinc/01/66/37/357016637.db2.gz GJYWIFZGVJSMOH-YUMQZZPRSA-N 0 0 226.349 0.932 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000346791335 357156972 /nfs/dbraw/zinc/15/69/72/357156972.db2.gz IPSZPXMTUBPGMB-CHWFTXMASA-N 0 0 242.319 0.983 10 0 BCAERN CC1CC(C(=O)N[C@H]2CCC(=O)N[C@H]2C)C1 ZINC000582372330 357118048 /nfs/dbraw/zinc/11/80/48/357118048.db2.gz KAIYQMGPFPZHOQ-LRHRNSLUSA-N 0 0 224.304 0.816 10 0 BCAERN COC(=O)c1cn(Cc2ccon2)nn1 ZINC000610132002 357216471 /nfs/dbraw/zinc/21/64/71/357216471.db2.gz ZXGSXBBGYMVUAQ-UHFFFAOYSA-N 0 0 208.177 0.101 10 0 BCAERN O=C(c1cccnc1)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404015310 357217128 /nfs/dbraw/zinc/21/71/28/357217128.db2.gz RFCACNNUTMJIGT-VXGBXAGGSA-N 0 0 247.298 0.285 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cccnc1 ZINC000259523939 538820737 /nfs/dbraw/zinc/82/07/37/538820737.db2.gz XRAPOTSZAIIGOL-UHFFFAOYSA-N 0 0 204.189 0.653 10 0 BCAERN C[C@@H]1CCO[C@H]1C(=O)Cc1ncnn1C ZINC000168853178 357258614 /nfs/dbraw/zinc/25/86/14/357258614.db2.gz FKRBXQNHOQOQHZ-GMSGAONNSA-N 0 0 209.249 0.352 10 0 BCAERN CCOC(=O)c1cc(-c2cn[nH]c2)[nH]n1 ZINC000259868574 538832209 /nfs/dbraw/zinc/83/22/09/538832209.db2.gz TVOIWWYZXYRIQX-UHFFFAOYSA-N 0 0 206.205 0.977 10 0 BCAERN O=C(N[C@H]1CC12CCCC2)[C@H]1CNC(=O)C1 ZINC000395683184 357444873 /nfs/dbraw/zinc/44/48/73/357444873.db2.gz OTUJWDYNLXERNK-BDAKNGLRSA-N 0 0 222.288 0.571 10 0 BCAERN COC(=O)c1n[nH]nc1-c1nccs1 ZINC000260946738 538854134 /nfs/dbraw/zinc/85/41/34/538854134.db2.gz JSPJMSAYRMBWKU-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN COC(=O)c1n[nH]nc1-c1coc(C)n1 ZINC000260982919 538854966 /nfs/dbraw/zinc/85/49/66/538854966.db2.gz QONCARRHHZMJFS-UHFFFAOYSA-N 0 0 208.177 0.555 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1coc(C)n1 ZINC000260957413 538855037 /nfs/dbraw/zinc/85/50/37/538855037.db2.gz LMDOARULTNGAPC-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN COC(=O)c1n[nH]nc1-c1n[nH]cc1C ZINC000260962079 538855164 /nfs/dbraw/zinc/85/51/64/538855164.db2.gz MHHBDYVWMXXUPV-UHFFFAOYSA-N 0 0 207.193 0.290 10 0 BCAERN Cc1cnc([C@H](C)NCCN2CCNC2=O)o1 ZINC000231742508 357623439 /nfs/dbraw/zinc/62/34/39/357623439.db2.gz NVDOQPQIGAJLBK-VIFPVBQESA-N 0 0 238.291 0.659 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccco1 ZINC000188894865 357594973 /nfs/dbraw/zinc/59/49/73/357594973.db2.gz NVHCARAKNUHAJL-MRVPVSSYSA-N 0 0 222.244 0.630 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cncn1C ZINC000189076605 357603333 /nfs/dbraw/zinc/60/33/33/357603333.db2.gz TYBJMTLBEOAJNN-SECBINFHSA-N 0 0 222.292 0.131 10 0 BCAERN O=Cc1cc(N2CCOC[C@@H]2CO)cs1 ZINC000159103697 538874499 /nfs/dbraw/zinc/87/44/99/538874499.db2.gz LBSQOILPIRPJEC-VIFPVBQESA-N 0 0 227.285 0.758 10 0 BCAERN CCO[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188956328 357605400 /nfs/dbraw/zinc/60/54/00/357605400.db2.gz ONQCDAOJAWOHSR-BDAKNGLRSA-N 0 0 228.292 0.148 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1(C)CC1 ZINC000189237904 357611911 /nfs/dbraw/zinc/61/19/11/357611911.db2.gz FISNGSVUFBQCHS-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN CC[C@@H](O)c1cn(C(F)(F)CO)nn1 ZINC000685945785 538887244 /nfs/dbraw/zinc/88/72/44/538887244.db2.gz ALLNBTFQZBDOTN-ZCFIWIBFSA-N 0 0 207.180 0.263 10 0 BCAERN COCCC(=O)NC[C@H](CO)C(F)(F)F ZINC000685947818 538889643 /nfs/dbraw/zinc/88/96/43/538889643.db2.gz RFPPMSMIVWVEAX-ZCFIWIBFSA-N 0 0 229.198 0.310 10 0 BCAERN C[C@@H]1CNCC[N@@H+]1CCC1(C(=O)[O-])CCC1 ZINC000685947676 538889720 /nfs/dbraw/zinc/88/97/20/538889720.db2.gz NPROCFUDNDKKPU-SNVBAGLBSA-N 0 0 226.320 0.925 10 0 BCAERN COCCC(=O)NC[C@@H](CO)C(F)(F)F ZINC000685947815 538889862 /nfs/dbraw/zinc/88/98/62/538889862.db2.gz RFPPMSMIVWVEAX-LURJTMIESA-N 0 0 229.198 0.310 10 0 BCAERN Cc1c(N)cncc1-c1c(N)cnn1C ZINC000685948193 538890124 /nfs/dbraw/zinc/89/01/24/538890124.db2.gz AAVZKRYMQSTQPT-UHFFFAOYSA-N 0 0 203.249 0.955 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N1CCC[C@@H]1CO ZINC000189796340 357662121 /nfs/dbraw/zinc/66/21/21/357662121.db2.gz RJLFKCOBWQKGJS-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN COC(=O)CN1C(=S)N=NC1c1cnoc1 ZINC000685949632 538892983 /nfs/dbraw/zinc/89/29/83/538892983.db2.gz DQJHSGFCYSRWTO-UHFFFAOYSA-N 0 0 240.244 0.395 10 0 BCAERN CCCn1c([C@@H](N)[C@H](C)O)n[nH]c1=S ZINC000685950141 538893301 /nfs/dbraw/zinc/89/33/01/538893301.db2.gz OLENTNVCOOQPKN-WDSKDSINSA-N 0 0 216.310 0.357 10 0 BCAERN CN(C)[C@@H]1CCC[N@H+](C[C@H]2C[C@@H]2C(=O)[O-])C1 ZINC000685950253 538893563 /nfs/dbraw/zinc/89/35/63/538893563.db2.gz LHDIRLOTLJWDFG-MXWKQRLJSA-N 0 0 226.320 0.733 10 0 BCAERN CCOCCN1C(=S)N=NC1C1COC1 ZINC000685949946 538893637 /nfs/dbraw/zinc/89/36/37/538893637.db2.gz KIOOIJCVAXGPFV-UHFFFAOYSA-N 0 0 229.305 0.717 10 0 BCAERN NS(=O)(=O)c1c[nH]c2ncc(Cl)cc12 ZINC000685950783 538894460 /nfs/dbraw/zinc/89/44/60/538894460.db2.gz ZDIQAUKERWFPRA-UHFFFAOYSA-N 0 0 231.664 0.864 10 0 BCAERN COC(=O)[C@@H]1Cc2cc3c(cc2O1)OCO3 ZINC000685951484 538895378 /nfs/dbraw/zinc/89/53/78/538895378.db2.gz ALQUQGYZWUEISF-JTQLQIEISA-N 0 0 222.196 0.892 10 0 BCAERN COCCOCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190113422 357689860 /nfs/dbraw/zinc/68/98/60/357689860.db2.gz CUPWTNUXDPQWSJ-MNOVXSKESA-N 0 0 245.319 0.581 10 0 BCAERN NC(=O)c1ccc(-n2cnc(N)n2)c(F)c1 ZINC000040516954 181293316 /nfs/dbraw/zinc/29/33/16/181293316.db2.gz GTDYWBGXDYNPSQ-UHFFFAOYSA-N 0 0 221.195 0.088 10 0 BCAERN CCn1c(C)nnc1CN1CCC[C@]1(C)CO ZINC000546103430 325265922 /nfs/dbraw/zinc/26/59/22/325265922.db2.gz ALDOSJDUSPLZKB-GFCCVEGCSA-N 0 0 238.335 0.953 10 0 BCAERN NNCC(=O)CSc1nc2ccccc2[nH]1 ZINC000035577726 358004392 /nfs/dbraw/zinc/00/43/92/358004392.db2.gz QRXFHQBQLRQJSW-UHFFFAOYSA-N 0 0 236.300 0.687 10 0 BCAERN CC(C)NC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240087 134251869 /nfs/dbraw/zinc/25/18/69/134251869.db2.gz VVPCMUUGOPBTOH-ZETCQYMHSA-N 0 0 208.265 0.434 10 0 BCAERN CC(C)[C@@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000584599316 358104014 /nfs/dbraw/zinc/10/40/14/358104014.db2.gz WPESXJPSAZRFED-VIFPVBQESA-N 0 0 240.307 0.385 10 0 BCAERN NN[C@H](c1cnccc1N)C(F)(F)F ZINC000169050173 358094464 /nfs/dbraw/zinc/09/44/64/358094464.db2.gz HJNRCONLSCUJBN-ZCFIWIBFSA-N 0 0 206.171 0.731 10 0 BCAERN C=CCCN1C(=O)C[C@H](OC(C)=O)C1=O ZINC000038221217 358140632 /nfs/dbraw/zinc/14/06/32/358140632.db2.gz YFGWEXOVPXWPDS-QMMMGPOBSA-N 0 0 211.217 0.253 10 0 BCAERN NC(=O)c1ccc(C(F)(F)F)nc1N ZINC000038258747 181295538 /nfs/dbraw/zinc/29/55/38/181295538.db2.gz FBROSGZUSKIAOI-UHFFFAOYSA-N 0 0 205.139 0.782 10 0 BCAERN Cc1nc(Cl)nc(N2CCOCC2)n1 ZINC000039189151 358219595 /nfs/dbraw/zinc/21/95/95/358219595.db2.gz PQIIPSXVIUDTCW-UHFFFAOYSA-N 0 0 214.656 0.670 10 0 BCAERN O=C([O-])[C@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]C2)C1 ZINC000040471903 358237218 /nfs/dbraw/zinc/23/72/18/358237218.db2.gz MPXWDTJKNQMJLX-ZJUUUORDSA-N 0 0 240.303 0.309 10 0 BCAERN O=C([O-])[C@@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]C2)C1 ZINC000040471907 358237656 /nfs/dbraw/zinc/23/76/56/358237656.db2.gz MPXWDTJKNQMJLX-NXEZZACHSA-N 0 0 240.303 0.309 10 0 BCAERN O=C(Oc1ccccc1)N(CCO)CCO ZINC000040751763 358245814 /nfs/dbraw/zinc/24/58/14/358245814.db2.gz VJNUXILTLSMHSV-UHFFFAOYSA-N 0 0 225.244 0.472 10 0 BCAERN OCc1cn(-c2ccc(Cl)nn2)cn1 ZINC000225108873 358246802 /nfs/dbraw/zinc/24/68/02/358246802.db2.gz DYQWTALMKNNWHW-UHFFFAOYSA-N 0 0 210.624 0.808 10 0 BCAERN O=C1NC(=O)[C@]2(C=Cc3ccccc32)N1 ZINC000039124148 358221273 /nfs/dbraw/zinc/22/12/73/358221273.db2.gz MKLFFNKZWLBAEI-LLVKDONJSA-N 0 0 200.197 0.748 10 0 BCAERN CCO[C@@H]1CCC1(C(=O)OC)C(=O)OC ZINC000584602659 358260498 /nfs/dbraw/zinc/26/04/98/358260498.db2.gz RECPZHYHHADOCH-SSDOTTSWSA-N 0 0 216.233 0.518 10 0 BCAERN COC(=O)[C@]1(N)Cc2ccccc2C1=O ZINC000584606639 358266036 /nfs/dbraw/zinc/26/60/36/358266036.db2.gz CBNQIZOADPEYPN-NSHDSACASA-N 0 0 205.213 0.296 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@H](COC)C1 ZINC000172624743 134266559 /nfs/dbraw/zinc/26/65/59/134266559.db2.gz NIONBZBOCMIDGH-UWVGGRQHSA-N 0 0 231.292 0.143 10 0 BCAERN CO[C@H]1O[C@H](C)[C@@H](O)[C@H]2OC(C)(C)O[C@H]21 ZINC000584607037 358267363 /nfs/dbraw/zinc/26/73/63/358267363.db2.gz TVKKWQAJQZHTDN-OKNNCHMLSA-N 0 0 218.249 0.259 10 0 BCAERN CC(C)[NH2+][C@H](C)C[C@H](C)OS(=O)(=O)[O-] ZINC000584608698 358269384 /nfs/dbraw/zinc/26/93/84/358269384.db2.gz BOPKCWKVFMQMQP-SFYZADRCSA-N 0 0 225.310 0.971 10 0 BCAERN CC[C@H](OC(C)=O)C(=O)COC(C)=O ZINC000584608979 358269920 /nfs/dbraw/zinc/26/99/20/358269920.db2.gz OJSCMAXSAXBKSJ-VIFPVBQESA-N 0 0 202.206 0.460 10 0 BCAERN CCn1cc([C@@H]2CC(=O)CC(=O)N2)c(C)n1 ZINC000584610745 358273736 /nfs/dbraw/zinc/27/37/36/358273736.db2.gz PCXDBYYFPDPMRJ-JTQLQIEISA-N 0 0 221.260 0.732 10 0 BCAERN COC(=O)[C@](O)(CCO)CCC(C)C ZINC000584610480 358273769 /nfs/dbraw/zinc/27/37/69/358273769.db2.gz XXKCRQKWZOIDJB-SNVBAGLBSA-N 0 0 204.266 0.709 10 0 BCAERN CCOCC(=O)N1CCn2ccnc2C1 ZINC000078730020 535413034 /nfs/dbraw/zinc/41/30/34/535413034.db2.gz FNIDKFOLHIYSLA-UHFFFAOYSA-N 0 0 209.249 0.262 10 0 BCAERN COC(=O)[C@H](C)N(C(C)=O)c1cccnc1 ZINC000584610877 358274412 /nfs/dbraw/zinc/27/44/12/358274412.db2.gz VQXBJTRNHVLGAW-QMMMGPOBSA-N 0 0 222.244 0.996 10 0 BCAERN C[C@@H](N)OC(=O)NCCCCCCO ZINC000584620445 358287321 /nfs/dbraw/zinc/28/73/21/358287321.db2.gz DSOUQKCIUSEOMC-QMMMGPOBSA-N 0 0 204.270 0.570 10 0 BCAERN Nc1ncc(CCO)nc1Br ZINC000584628203 358297236 /nfs/dbraw/zinc/29/72/36/358297236.db2.gz ATXFZGCKFPHIRN-UHFFFAOYSA-N 0 0 218.054 0.356 10 0 BCAERN O=C1C[C@H](COCc2ccccc2)[C@@H](CO)N1 ZINC000584629410 358298541 /nfs/dbraw/zinc/29/85/41/358298541.db2.gz GXCPUVSKGFRYCB-VXGBXAGGSA-N 0 0 235.283 0.700 10 0 BCAERN COC(=O)c1nccc2c(=O)[nH]cnc21 ZINC000584647533 358302166 /nfs/dbraw/zinc/30/21/66/358302166.db2.gz LPXIJPYEVKEQNQ-UHFFFAOYSA-N 0 0 205.173 0.517 10 0 BCAERN Cc1ccc2c(c1)C[C@]1(C2)OC(=N)NC1=O ZINC000584648819 358303489 /nfs/dbraw/zinc/30/34/89/358303489.db2.gz PMWBYRAMTCXGLS-LBPRGKRZSA-N 0 0 216.240 0.914 10 0 BCAERN Cc1cccc2c1CC[C@@]21NC(=O)NC1=O ZINC000584649276 358304021 /nfs/dbraw/zinc/30/40/21/358304021.db2.gz ZWMBROLEXBGKES-GFCCVEGCSA-N 0 0 216.240 0.976 10 0 BCAERN OC1(Cn2cc(Br)cn2)COC1 ZINC000584631627 358314052 /nfs/dbraw/zinc/31/40/52/358314052.db2.gz FTRMEHVZJBNTJS-UHFFFAOYSA-N 0 0 233.065 0.407 10 0 BCAERN CCS[C@H]1NC2=C(CSC2)C(=O)N1 ZINC000584652332 358307679 /nfs/dbraw/zinc/30/76/79/358307679.db2.gz OWNCWOPOMZMGFW-QMMMGPOBSA-N 0 0 216.331 0.743 10 0 BCAERN O=C1N[C@@H]2[C@@H](N1)N1Cc3ccccc3CN2C1=O ZINC000584658162 358310097 /nfs/dbraw/zinc/31/00/97/358310097.db2.gz KTYPJMMMEWUHPH-UWVGGRQHSA-N 0 0 244.254 0.403 10 0 BCAERN CCOC(=O)CCC(=O)N1[C@H](C)COC[C@H]1C ZINC000172576367 134268045 /nfs/dbraw/zinc/26/80/45/134268045.db2.gz OPAYSVUKVMRJTG-NXEZZACHSA-N 0 0 243.303 0.966 10 0 BCAERN CN(C)C1=C(Cl)C(=O)O[C@H]1N(C)C ZINC000584631244 358282658 /nfs/dbraw/zinc/28/26/58/358282658.db2.gz HRFUQZGCEZBGAJ-SSDOTTSWSA-N 0 0 204.657 0.443 10 0 BCAERN NC(=O)c1ccc(CSc2nc[nH]n2)c(N)c1 ZINC000037285546 181296317 /nfs/dbraw/zinc/29/63/17/181296317.db2.gz BUDDENVWCUFTMV-UHFFFAOYSA-N 0 0 249.299 0.778 10 0 BCAERN CS(=O)(=O)n1cc(-c2ccc(F)cc2)nn1 ZINC000584634455 358318278 /nfs/dbraw/zinc/31/82/78/358318278.db2.gz CSCHKZBRTBKJLY-UHFFFAOYSA-N 0 0 241.247 0.892 10 0 BCAERN NC(=O)c1nc(Cl)ncc1N1CCOCC1 ZINC000584637320 358322693 /nfs/dbraw/zinc/32/26/93/358322693.db2.gz QAGJBTNGTCFTGG-UHFFFAOYSA-N 0 0 242.666 0.066 10 0 BCAERN Cn1nccc1-c1cc(C(N)=O)nc(Cl)n1 ZINC000584637436 358322830 /nfs/dbraw/zinc/32/28/30/358322830.db2.gz XTQBVHJNUOOBQH-UHFFFAOYSA-N 0 0 237.650 0.629 10 0 BCAERN COc1ncc(CCCOC(C)=O)c(OC)n1 ZINC000584637312 358322982 /nfs/dbraw/zinc/32/29/82/358322982.db2.gz WWXAVHHVBPHCIM-UHFFFAOYSA-N 0 0 240.259 0.990 10 0 BCAERN CC(C)(C(=O)NCC1(C)CC1)N1CC[NH2+]CC1 ZINC000226373270 358337214 /nfs/dbraw/zinc/33/72/14/358337214.db2.gz PLVBKVIPNJRHJA-UHFFFAOYSA-N 0 0 239.363 0.587 10 0 BCAERN Cc1nnc([C@H]2CN(C(=O)N(C)C)CCO2)[nH]1 ZINC000173607586 134275636 /nfs/dbraw/zinc/27/56/36/134275636.db2.gz ULNXUKBXFDXEEM-MRVPVSSYSA-N 0 0 239.279 0.168 10 0 BCAERN CCCCOC[C@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000227902966 358366176 /nfs/dbraw/zinc/36/61/76/358366176.db2.gz YYVTYFVRSBPZOL-GHMZBOCLSA-N 0 0 245.319 0.713 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)[C@@H](C)C(=O)[O-] ZINC000227903458 358366195 /nfs/dbraw/zinc/36/61/95/358366195.db2.gz BJNKWAKOPFBENE-UWVGGRQHSA-N 0 0 233.308 0.569 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)C(C)C)CCOC1 ZINC000355486255 491131798 /nfs/dbraw/zinc/13/17/98/491131798.db2.gz QDZYJFDKGRYXOY-ONGXEEELSA-N 0 0 215.293 0.953 10 0 BCAERN CNS(=O)(=O)c1ccc(O)c(C(=O)OC)c1 ZINC000044493612 358387980 /nfs/dbraw/zinc/38/79/80/358387980.db2.gz SJJBVDBGCONRFA-UHFFFAOYSA-N 0 0 245.256 0.087 10 0 BCAERN O=S1CCN(C[C@H]2CCC[C@@H]2O)CC1 ZINC000053885761 358442656 /nfs/dbraw/zinc/44/26/56/358442656.db2.gz QSGTZXQLXDWRRS-ZJUUUORDSA-N 0 0 217.334 0.212 10 0 BCAERN O=S1CCN(C[C@@H]2CCC[C@H]2O)CC1 ZINC000053885760 358442770 /nfs/dbraw/zinc/44/27/70/358442770.db2.gz QSGTZXQLXDWRRS-VHSXEESVSA-N 0 0 217.334 0.212 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)C1=CCCCO1 ZINC000174815600 134283639 /nfs/dbraw/zinc/28/36/39/134283639.db2.gz LWQBMQFRRNCMGW-VIFPVBQESA-N 0 0 248.286 0.403 10 0 BCAERN C[C@@H](CNC(=O)C1CC1)N1CCOCC1 ZINC000046269893 358573677 /nfs/dbraw/zinc/57/36/77/358573677.db2.gz QMUXQBVARGRUSA-VIFPVBQESA-N 0 0 212.293 0.233 10 0 BCAERN CC(C)[C@H](NC1=NCCS1)C(N)=O ZINC000231055216 358579430 /nfs/dbraw/zinc/57/94/30/358579430.db2.gz MQAOACXDVUJSEI-LURJTMIESA-N 0 0 201.295 0.189 10 0 BCAERN COC1CC([N@@H+]2CC[C@H](C(=O)[O-])[C@H]2C)C1 ZINC000300212616 358537626 /nfs/dbraw/zinc/53/76/26/358537626.db2.gz CCIPFPICKIIQSR-WOOKNIGNSA-N 0 0 213.277 0.959 10 0 BCAERN CC1(CNC(=O)[C@@H]2CNC(=O)C2)CCC1 ZINC000175096400 134284589 /nfs/dbraw/zinc/28/45/89/134284589.db2.gz HURPOSGJUYLQBJ-QMMMGPOBSA-N 0 0 210.277 0.429 10 0 BCAERN CSCC(=O)N[C@H]1CCCC[C@H]1O ZINC000052001160 358770706 /nfs/dbraw/zinc/77/07/06/358770706.db2.gz PMHILBOEESTZEY-JGVFFNPUSA-N 0 0 203.307 0.769 10 0 BCAERN NC(=O)C1CCN(C(=O)[C@H]2C[C@H]2C2CC2)CC1 ZINC000176434211 134291581 /nfs/dbraw/zinc/29/15/81/134291581.db2.gz CBCHPZOCIVSYFT-QWRGUYRKSA-N 0 0 236.315 0.756 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@H](O)COCC(C)C ZINC000176344146 134290736 /nfs/dbraw/zinc/29/07/36/134290736.db2.gz LKACLUZLLKNWGL-GHMZBOCLSA-N 0 0 247.335 0.419 10 0 BCAERN CC1CCN(C(=O)N[C@@H]2CCCNC2=O)CC1 ZINC000134260425 358784643 /nfs/dbraw/zinc/78/46/43/358784643.db2.gz LLFYXNWHGRQTPH-SNVBAGLBSA-N 0 0 239.319 0.707 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)CNCC(F)(F)F ZINC000134554800 358795432 /nfs/dbraw/zinc/79/54/32/358795432.db2.gz DTXZCIKIMKGXNG-RNFRBKRXSA-N 0 0 240.225 0.432 10 0 BCAERN CC(=O)N(C)CC(=O)N[C@H]1COc2ccccc21 ZINC000058728637 358913639 /nfs/dbraw/zinc/91/36/39/358913639.db2.gz CRHJVBQZWJOZQS-NSHDSACASA-N 0 0 248.282 0.715 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@H]1COc2ccccc21 ZINC000058969912 358915729 /nfs/dbraw/zinc/91/57/29/358915729.db2.gz KUCQQZYRMHOCSS-APPZFPTMSA-N 0 0 249.270 0.293 10 0 BCAERN CC(C)[C@@H]1CCO[C@@H](CC(=O)[O-])C[NH2+]1 ZINC000231105103 358875568 /nfs/dbraw/zinc/87/55/68/358875568.db2.gz AMJAORHARWCXJM-IUCAKERBSA-N 0 0 201.266 0.864 10 0 BCAERN C[C@@H]1C[C@@]2(C[N@@H+]1C)N[C@@H](C(=O)[O-])CS2 ZINC000226157816 358951242 /nfs/dbraw/zinc/95/12/42/358951242.db2.gz HARUXYGUBNKLMB-ZXFLCMHBSA-N 0 0 216.306 0.196 10 0 BCAERN COC[C@@H](C)n1c(=O)[nH]c(Cl)c(C)c1=O ZINC000160825138 358952096 /nfs/dbraw/zinc/95/20/96/358952096.db2.gz MINSXAPQYVLCES-RXMQYKEDSA-N 0 0 232.667 0.706 10 0 BCAERN OC[C@@]1(O)CCN(c2cccc(F)n2)C1 ZINC000306158206 358953836 /nfs/dbraw/zinc/95/38/36/358953836.db2.gz DQHLHTFSINVHDM-SNVBAGLBSA-N 0 0 212.224 0.154 10 0 BCAERN OC[C@]1(O)CCN(c2nsnc2Cl)C1 ZINC000306172462 358982014 /nfs/dbraw/zinc/98/20/14/358982014.db2.gz LLKWNCMTOXPSGP-ZETCQYMHSA-N 0 0 235.696 0.125 10 0 BCAERN CO[C@H]1C[C@H](N2CCC(=O)C2=O)C1(C)C ZINC000300391005 358987394 /nfs/dbraw/zinc/98/73/94/358987394.db2.gz SDYSUGJLCLRRDZ-IUCAKERBSA-N 0 0 211.261 0.601 10 0 BCAERN Cc1nnc(N[C@H]2COC[C@H]2O)s1 ZINC000306184979 359002705 /nfs/dbraw/zinc/00/27/05/359002705.db2.gz QOUMJJNZZCXLCM-NTSWFWBYSA-N 0 0 201.251 0.018 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@](C)(O)C1 ZINC000160902420 359003305 /nfs/dbraw/zinc/00/33/05/359003305.db2.gz VJWRDECFTCTQNE-VIFPVBQESA-N 0 0 221.322 0.571 10 0 BCAERN CC1(C)CC[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000306189566 359006508 /nfs/dbraw/zinc/00/65/08/359006508.db2.gz DGIJKXMZGWXGAH-SFYZADRCSA-N 0 0 214.334 0.954 10 0 BCAERN NC(=O)NOCc1cccc(Br)n1 ZINC000306191636 359017546 /nfs/dbraw/zinc/01/75/46/359017546.db2.gz HPKYETMOMHEMJK-UHFFFAOYSA-N 0 0 246.064 0.944 10 0 BCAERN NC(=O)c1ccc(NCc2cn[nH]c2)c(N)c1 ZINC000042358589 181299816 /nfs/dbraw/zinc/29/98/16/181299816.db2.gz KUTXNPRXJKCWBL-UHFFFAOYSA-N 0 0 231.259 0.703 10 0 BCAERN Cc1nccn1C[C@@H]1CCCN1[C@H]1CCOC1=O ZINC000247042816 359190472 /nfs/dbraw/zinc/19/04/72/359190472.db2.gz NBZHOLKELWYLKS-RYUDHWBXSA-N 0 0 249.314 0.971 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2ccncc2)C1 ZINC000074773332 359128283 /nfs/dbraw/zinc/12/82/83/359128283.db2.gz FVMGOAIFFXMVSO-LLVKDONJSA-N 0 0 235.287 0.142 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000246654179 359154355 /nfs/dbraw/zinc/15/43/55/359154355.db2.gz ZOYFMXFTRATHQM-VGMNWLOBSA-N 0 0 220.276 0.365 10 0 BCAERN CC(=O)[C@H](C)N1CCC[S@@](=O)CC1 ZINC000306204877 359293792 /nfs/dbraw/zinc/29/37/92/359293792.db2.gz XEPZAOZNIGATGN-ISVAXAHUSA-N 0 0 203.307 0.418 10 0 BCAERN O=C1CC[C@H](COc2ccc(F)nc2)N1 ZINC000306210614 359303809 /nfs/dbraw/zinc/30/38/09/359303809.db2.gz IZYDPYKFCYDPSZ-SSDOTTSWSA-N 0 0 210.208 0.878 10 0 BCAERN CN(C)S(=O)(=O)c1ncc(Cl)cn1 ZINC000306212633 359308083 /nfs/dbraw/zinc/30/80/83/359308083.db2.gz KRTGJDYWXQSMRC-UHFFFAOYSA-N 0 0 221.669 0.380 10 0 BCAERN CCN1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000035751053 359311463 /nfs/dbraw/zinc/31/14/63/359311463.db2.gz CMWMUWAXXSNSBJ-VIFPVBQESA-N 0 0 200.282 0.487 10 0 BCAERN O=C(c1c[nH]c(=S)[nH]1)N1CCSC1 ZINC000306214469 359316016 /nfs/dbraw/zinc/31/60/16/359316016.db2.gz XLORFXFORGVPCV-UHFFFAOYSA-N 0 0 215.303 0.845 10 0 BCAERN C[C@@H]1CCCC[C@@H]1[C@@H]1NC(=O)[C@@H]2COCCN12 ZINC000248372802 359272593 /nfs/dbraw/zinc/27/25/93/359272593.db2.gz CTMRUVKZTZPKHE-NOOOWODRSA-N 0 0 238.331 0.969 10 0 BCAERN Cc1nsc(NC(=O)C(F)(F)CN)n1 ZINC000306216931 359330471 /nfs/dbraw/zinc/33/04/71/359330471.db2.gz JJAKWRNKASXSGE-UHFFFAOYSA-N 0 0 222.220 0.379 10 0 BCAERN C[C@H]1CC[C@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000306248182 359436934 /nfs/dbraw/zinc/43/69/34/359436934.db2.gz XECMRRSFEGJOJU-NKWVEPMBSA-N 0 0 215.278 0.487 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@H](COC)OC ZINC000611719870 359429155 /nfs/dbraw/zinc/42/91/55/359429155.db2.gz DFUOYCHGJWYFJU-BBBLOLIVSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@@H](C(N)=S)N1CCC[S@@](=O)CC1 ZINC000306238189 359400164 /nfs/dbraw/zinc/40/01/64/359400164.db2.gz RASPSHHGFZUTAC-WPPNPWJKSA-N 0 0 220.363 0.115 10 0 BCAERN CCONC(=O)c1ccc(Br)nn1 ZINC000306248281 359442832 /nfs/dbraw/zinc/44/28/32/359442832.db2.gz QCYYKOMBRPGCLA-UHFFFAOYSA-N 0 0 246.064 0.920 10 0 BCAERN c1nsc(NC2COCCOC2)n1 ZINC000306259442 359473057 /nfs/dbraw/zinc/47/30/57/359473057.db2.gz JDWDEJLLSQDVAV-UHFFFAOYSA-N 0 0 201.251 0.365 10 0 BCAERN CS(C)(=O)=NC(=O)[C@@H]1CCCCN1 ZINC000306271394 359503717 /nfs/dbraw/zinc/50/37/17/359503717.db2.gz VSODYJVHMABYBG-ZETCQYMHSA-N 0 0 204.295 0.383 10 0 BCAERN Nc1c(NO)c(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000306272138 359503851 /nfs/dbraw/zinc/50/38/51/359503851.db2.gz WHBUXEVKKBXEOC-UHFFFAOYSA-N 0 0 248.242 0.381 10 0 BCAERN O[C@@H]1CON(CC2CCC(O)CC2)C1 ZINC000306279411 359507834 /nfs/dbraw/zinc/50/78/34/359507834.db2.gz YSYQDALMGGNMLU-RTBKNWGFSA-N 0 0 201.266 0.146 10 0 BCAERN O[C@@H]1COC[C@@H]1Nc1nsnc1Cl ZINC000306287260 359518099 /nfs/dbraw/zinc/51/80/99/359518099.db2.gz FHQKCQWNXPIXEL-IUYQGCFVSA-N 0 0 221.669 0.363 10 0 BCAERN CCNC(=O)N1CCC[S@](=O)CC1 ZINC000306261778 359483039 /nfs/dbraw/zinc/48/30/39/359483039.db2.gz XGYLHVIPOPBWGM-ZDUSSCGKSA-N 0 0 204.295 0.170 10 0 BCAERN O=C(N[C@@H]1CCCSC1)[C@@H]1CCO1 ZINC000306298551 359541687 /nfs/dbraw/zinc/54/16/87/359541687.db2.gz XUVWGSQTKHZZER-SFYZADRCSA-N 0 0 201.291 0.787 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCN(C)CC1(C)C ZINC000306299827 359548067 /nfs/dbraw/zinc/54/80/67/359548067.db2.gz FJYGDTHUJDHFPK-QMMMGPOBSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@H](CO)[N@@H+]1CCCC(C)(C)[C@H]1C(=O)[O-] ZINC000306302507 359577975 /nfs/dbraw/zinc/57/79/75/359577975.db2.gz GWRSTQYFKTXAJD-RKDXNWHRSA-N 0 0 215.293 0.942 10 0 BCAERN CS[C@H](C)C(=O)N[C@@H]1CCOC1=O ZINC000306304764 359587542 /nfs/dbraw/zinc/58/75/42/359587542.db2.gz CCHFOFLJBCDLOH-PHDIDXHHSA-N 0 0 203.263 0.170 10 0 BCAERN C[C@H](CCO)Nc1ncc(F)c(N)n1 ZINC000306320124 359602807 /nfs/dbraw/zinc/60/28/07/359602807.db2.gz BPHXMSQFCUPZLJ-RXMQYKEDSA-N 0 0 200.217 0.381 10 0 BCAERN O=C1C=CC(=O)N1CCc1ccc(O)cc1 ZINC000002386965 359638775 /nfs/dbraw/zinc/63/87/75/359638775.db2.gz KLQDUJUAACHSNS-UHFFFAOYSA-N 0 0 217.224 0.860 10 0 BCAERN CC(C)=CC(=O)N1CCC[C@](O)(CO)C1 ZINC000306339539 359643618 /nfs/dbraw/zinc/64/36/18/359643618.db2.gz KGGLELNSXGXEMJ-LLVKDONJSA-N 0 0 213.277 0.298 10 0 BCAERN O[C@H]1COCC[C@H]1NCc1cscn1 ZINC000623765321 359643846 /nfs/dbraw/zinc/64/38/46/359643846.db2.gz QVUUKIYCPYOLAW-BDAKNGLRSA-N 0 0 214.290 0.383 10 0 BCAERN NS(=O)(=O)c1c(Cl)ccc(F)c1C=O ZINC000306354952 359683459 /nfs/dbraw/zinc/68/34/59/359683459.db2.gz HWAMTCJGDHHDHR-UHFFFAOYSA-N 0 0 237.639 0.939 10 0 BCAERN O=C1C=CC(=O)N1c1cccc(CO)c1 ZINC000040620034 359694455 /nfs/dbraw/zinc/69/44/55/359694455.db2.gz YVQJKPFQHQAGCP-UHFFFAOYSA-N 0 0 203.197 0.608 10 0 BCAERN COC(=O)c1c[nH]c(-c2ccncn2)n1 ZINC000069638480 359689158 /nfs/dbraw/zinc/68/91/58/359689158.db2.gz TZSSWCQFNMWOFK-UHFFFAOYSA-N 0 0 204.189 0.653 10 0 BCAERN NC(=O)c1cnc(C2OCCO2)s1 ZINC000306360752 359698041 /nfs/dbraw/zinc/69/80/41/359698041.db2.gz NFHQCMVYWFXQDY-UHFFFAOYSA-N 0 0 200.219 0.287 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1CS(=O)(=O)CCCN1 ZINC000306390844 359754808 /nfs/dbraw/zinc/75/48/08/359754808.db2.gz XPPDEKXQQBUVKD-VGMNWLOBSA-N 0 0 203.307 0.419 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)C2(CO)CC2)CCOC1 ZINC000617898908 359794228 /nfs/dbraw/zinc/79/42/28/359794228.db2.gz MESKLOHIVOPIDQ-CABZTGNLSA-N 0 0 243.303 0.069 10 0 BCAERN c1nnsc1NC1COCCOC1 ZINC000306409457 359798451 /nfs/dbraw/zinc/79/84/51/359798451.db2.gz MDLWKYSDWWYLIM-UHFFFAOYSA-N 0 0 201.251 0.365 10 0 BCAERN O=C(NCc1ccccc1)N1C[C@H](O)CO1 ZINC000306395657 359761562 /nfs/dbraw/zinc/76/15/62/359761562.db2.gz GZCTWSNPCJQKQR-JTQLQIEISA-N 0 0 222.244 0.504 10 0 BCAERN Cc1cc(F)c(C=O)c(S(N)(=O)=O)c1 ZINC000306411942 359820277 /nfs/dbraw/zinc/82/02/77/359820277.db2.gz PPMMWINHHLMBTG-UHFFFAOYSA-N 0 0 217.221 0.594 10 0 BCAERN C[C@]1(O)CCN(C2=NC(=O)CS2)C1 ZINC000306420455 359838283 /nfs/dbraw/zinc/83/82/83/359838283.db2.gz ZNQDJFKZWUZFKO-QMMMGPOBSA-N 0 0 200.263 0.810 10 0 BCAERN CNC(=S)N1CCC(F)(F)[C@H](O)C1 ZINC000306428871 359880457 /nfs/dbraw/zinc/88/04/57/359880457.db2.gz NNCYCRIFLRZMBP-RXMQYKEDSA-N 0 0 210.249 0.193 10 0 BCAERN Nc1c(N[C@@H]2CCSC2)nc[nH]c1=O ZINC000231357394 359905361 /nfs/dbraw/zinc/90/53/61/359905361.db2.gz CRUZWCQBSZCFOZ-RXMQYKEDSA-N 0 0 212.278 0.270 10 0 BCAERN NC(=S)CC(=O)N[C@H]1CCSC1 ZINC000231354316 359905644 /nfs/dbraw/zinc/90/56/44/359905644.db2.gz QHMMKTDUJFAZIE-YFKPBYRVSA-N 0 0 204.320 0.284 10 0 BCAERN O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCO[C@@H](CO)C1 ZINC000612626270 359944869 /nfs/dbraw/zinc/94/48/69/359944869.db2.gz KCECPSNYMGRXIW-VPOLOUISSA-N 0 0 225.288 0.252 10 0 BCAERN CNC(=O)[C@H]([NH2+]Cc1cnc(N)s1)C(C)C ZINC000309267186 491146929 /nfs/dbraw/zinc/14/69/29/491146929.db2.gz JUWQVFAMVWRLBI-MRVPVSSYSA-N 0 0 242.348 0.586 10 0 BCAERN NC(=O)C(=O)Nc1cccc(Br)n1 ZINC000306448038 360024229 /nfs/dbraw/zinc/02/42/29/360024229.db2.gz VIRXTEKBQIJFFU-UHFFFAOYSA-N 0 0 244.048 0.268 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000628521482 360036603 /nfs/dbraw/zinc/03/66/03/360036603.db2.gz LLFHQFOFLCZYCF-FIQHERPVSA-N 0 0 241.331 0.482 10 0 BCAERN CCn1c(=O)cc(C)n1-c1cnccn1 ZINC000536956562 360006560 /nfs/dbraw/zinc/00/65/60/360006560.db2.gz ZQEWUNMYOAQJGF-UHFFFAOYSA-N 0 0 204.233 0.757 10 0 BCAERN Cn1ncnc1C(=O)Cc1ccccn1 ZINC000306473187 360093758 /nfs/dbraw/zinc/09/37/58/360093758.db2.gz UJTGLZLGBKJLIJ-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN O=C(N[C@@H]1C[C@@H]1CO)[C@@H]1CCCS1 ZINC000306471549 360096937 /nfs/dbraw/zinc/09/69/37/360096937.db2.gz SBAYNSJLOUROJH-PRJMDXOYSA-N 0 0 201.291 0.379 10 0 BCAERN COC1CN(C(=O)C(F)(F)Br)C1 ZINC000306472941 360101619 /nfs/dbraw/zinc/10/16/19/360101619.db2.gz COYBMWYJTHIEAB-UHFFFAOYSA-N 0 0 244.035 0.831 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2ncccc2F)C1=O ZINC000090031379 360054971 /nfs/dbraw/zinc/05/49/71/360054971.db2.gz OZPNFIFONMHYET-MRVPVSSYSA-N 0 0 237.234 0.780 10 0 BCAERN O=C1CN[C@@H](c2ncc(Cl)s2)N1 ZINC000306480784 360151396 /nfs/dbraw/zinc/15/13/96/360151396.db2.gz NORJWXTWALHQLY-RXMQYKEDSA-N 0 0 203.654 0.515 10 0 BCAERN CCCCCN1CCOC[C@H]1C(N)=O ZINC000092230302 360158387 /nfs/dbraw/zinc/15/83/87/360158387.db2.gz IHAJUNWZOGRULD-VIFPVBQESA-N 0 0 200.282 0.363 10 0 BCAERN O=C(C(F)F)N1CCC[S@](=O)CC1 ZINC000306492330 360205796 /nfs/dbraw/zinc/20/57/96/360205796.db2.gz XDPXWKQQDCUGMM-ZDUSSCGKSA-N 0 0 211.233 0.233 10 0 BCAERN Nc1ncc(CN2CCC3(C2)OCCO3)o1 ZINC000306486344 360163118 /nfs/dbraw/zinc/16/31/18/360163118.db2.gz IIVDJUIGNNRVPS-UHFFFAOYSA-N 0 0 225.248 0.206 10 0 BCAERN O=C1CN[C@@H](c2ccc(Br)cn2)N1 ZINC000306487023 360164722 /nfs/dbraw/zinc/16/47/22/360164722.db2.gz INNJLNNQEPUBFM-MRVPVSSYSA-N 0 0 242.076 0.562 10 0 BCAERN CNC(=O)C[C@H](C)Nc1ncc(N)s1 ZINC000306488275 360165704 /nfs/dbraw/zinc/16/57/04/360165704.db2.gz JZHTWQDXCNLPKW-YFKPBYRVSA-N 0 0 214.294 0.662 10 0 BCAERN Cc1csc(N[C@@H]2COC[C@@H]2O)n1 ZINC000306489193 360176898 /nfs/dbraw/zinc/17/68/98/360176898.db2.gz LDMNHZVGYTZOTP-RQJHMYQMSA-N 0 0 200.263 0.623 10 0 BCAERN CC(C)C(=O)N1CCC[S@@](=O)CC1 ZINC000306492660 360219830 /nfs/dbraw/zinc/21/98/30/360219830.db2.gz XXXDOLRBWYVAMD-CYBMUJFWSA-N 0 0 203.307 0.623 10 0 BCAERN CCOCCN(C)Cc1nnc(CC)n1C ZINC000093311959 360227794 /nfs/dbraw/zinc/22/77/94/360227794.db2.gz QCQLROKJXZSBMI-UHFFFAOYSA-N 0 0 226.324 0.846 10 0 BCAERN COC(=O)c1cnc(-c2csnn2)[n-]1 ZINC000306500929 360296031 /nfs/dbraw/zinc/29/60/31/360296031.db2.gz PRDJIKBDLFPFCA-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN CN1C(=O)CN[C@@H]1c1ccc(Cl)o1 ZINC000306500865 360296797 /nfs/dbraw/zinc/29/67/97/360296797.db2.gz ZFSJNDGCOFYRDF-QMMMGPOBSA-N 0 0 200.625 0.993 10 0 BCAERN CN1C(=O)CN[C@H]1c1ccc(Cl)o1 ZINC000306500864 360296805 /nfs/dbraw/zinc/29/68/05/360296805.db2.gz ZFSJNDGCOFYRDF-MRVPVSSYSA-N 0 0 200.625 0.993 10 0 BCAERN O=C1N[C@H](c2ccccc2F)N2CCOC[C@@H]12 ZINC000093883309 360285958 /nfs/dbraw/zinc/28/59/58/360285958.db2.gz KJCBWGFYKWOYCN-QWRGUYRKSA-N 0 0 236.246 0.655 10 0 BCAERN COc1ccc([C@H]2NC(=O)[C@@H]3COCCN32)cc1 ZINC000093883485 360286300 /nfs/dbraw/zinc/28/63/00/360286300.db2.gz GAVYXSJGCYXGEU-RYUDHWBXSA-N 0 0 248.282 0.524 10 0 BCAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@@H]2CCCC[C@@H]21 ZINC000306519862 360343828 /nfs/dbraw/zinc/34/38/28/360343828.db2.gz JLSCDRQYRSERNY-LPEHRKFASA-N 0 0 213.277 0.696 10 0 BCAERN Cn1ccnc1S[C@@H]1COC[C@H]1O ZINC000306529821 360374928 /nfs/dbraw/zinc/37/49/28/360374928.db2.gz IPEIQIHMGNBJGQ-RNFRBKRXSA-N 0 0 200.263 0.272 10 0 BCAERN CNC(=O)c1sc2ncncc2c1N ZINC000306528149 360376821 /nfs/dbraw/zinc/37/68/21/360376821.db2.gz ZTTVSWBVFVXWTL-UHFFFAOYSA-N 0 0 208.246 0.633 10 0 BCAERN Cc1c([O-])n(CCCF)c(=O)[nH]c1=O ZINC000306532916 360392339 /nfs/dbraw/zinc/39/23/39/360392339.db2.gz GZAUDXCTKXZBLA-RXMQYKEDSA-N 0 0 202.185 0.061 10 0 BCAERN N[C@]1(c2ncc(Br)cn2)CCOC1 ZINC000306532695 360392442 /nfs/dbraw/zinc/39/24/42/360392442.db2.gz MCIWRRXBSZIXEH-MRVPVSSYSA-N 0 0 244.092 0.813 10 0 BCAERN Cn1[nH]c(=O)nc1S[C@@H]1CCCO1 ZINC000306533550 360394710 /nfs/dbraw/zinc/39/47/10/360394710.db2.gz KGSSJCIIGDHYNV-RXMQYKEDSA-N 0 0 201.251 0.337 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H](C)O[C@@H](CO)C1 ZINC000306536875 360398893 /nfs/dbraw/zinc/39/88/93/360398893.db2.gz HXDQCORJDORRMY-NUPCCRGMSA-N 0 0 221.322 0.140 10 0 BCAERN O=C1CCN([C@H]2CCSC2)C(=O)N1 ZINC000231440004 360358523 /nfs/dbraw/zinc/35/85/23/360358523.db2.gz MWLTWUJXNVDMTJ-LURJTMIESA-N 0 0 200.263 0.434 10 0 BCAERN C[C@@H]1OCCN[C@H]1C(=O)NCc1ccccc1 ZINC000306564255 360442815 /nfs/dbraw/zinc/44/28/15/360442815.db2.gz WSKOSICCXNHCLY-CMPLNLGQSA-N 0 0 234.299 0.680 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCC[C@@H](O)C1)n1cncn1 ZINC000614142488 363732389 /nfs/dbraw/zinc/73/23/89/363732389.db2.gz HPOSNMPRHQGJEC-KXUCPTDWSA-N 0 0 238.291 0.259 10 0 BCAERN Cc1c[nH]c(=S)n1Cc1cnnn1C ZINC000306568531 360449533 /nfs/dbraw/zinc/44/95/33/360449533.db2.gz UZPFYAWZOGLMRO-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN CS(=O)(=O)CCn1cc(Cl)c(N)n1 ZINC000069759773 360408109 /nfs/dbraw/zinc/40/81/09/360408109.db2.gz TXTQYNGCFYDDOC-UHFFFAOYSA-N 0 0 223.685 0.163 10 0 BCAERN C[C@@H]1CCCC[C@@]1(C)NS(N)(=O)=O ZINC000306543934 360413518 /nfs/dbraw/zinc/41/35/18/360413518.db2.gz UCHJYAPNOIYULI-HTQZYQBOSA-N 0 0 206.311 0.748 10 0 BCAERN C[C@@](O)(Cc1csnn1)[C@@H]1CCOC1 ZINC000306545060 360413581 /nfs/dbraw/zinc/41/35/81/360413581.db2.gz AMLLZGBRGNPVBN-VXNVDRBHSA-N 0 0 214.290 0.868 10 0 BCAERN NC(=O)COc1c(N)cc(Cl)cc1F ZINC000306545251 360414663 /nfs/dbraw/zinc/41/46/63/360414663.db2.gz VQRZIGHQYDQTSZ-UHFFFAOYSA-N 0 0 218.615 0.925 10 0 BCAERN Cc1nnc([C@@H](O)c2csnn2)n1C ZINC000306546821 360417670 /nfs/dbraw/zinc/41/76/70/360417670.db2.gz ANRMNEQGXNTMLD-LURJTMIESA-N 0 0 211.250 0.057 10 0 BCAERN CC(C)(C)CS(=O)(=O)N1CCCN1 ZINC000306549780 360420007 /nfs/dbraw/zinc/42/00/07/360420007.db2.gz CGFLIRHAYKLHME-UHFFFAOYSA-N 0 0 206.311 0.573 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N1CCSC[C@H]1C ZINC000069762286 360423721 /nfs/dbraw/zinc/42/37/21/360423721.db2.gz UQYGJBXLNYHAST-RQJHMYQMSA-N 0 0 232.374 0.873 10 0 BCAERN Cc1nnsc1C[C@@H]1COCCC1=O ZINC000306554656 360427801 /nfs/dbraw/zinc/42/78/01/360427801.db2.gz BVQDGRUULVWUOJ-SSDOTTSWSA-N 0 0 212.274 0.995 10 0 BCAERN NC(=O)c1ccc(Cl)c(NCCO)c1 ZINC000306556096 360430196 /nfs/dbraw/zinc/43/01/96/360430196.db2.gz MIXDMHDAYJXBBG-UHFFFAOYSA-N 0 0 214.652 0.843 10 0 BCAERN CC[C@H]1NCN([C@@H]2CCSC2)C1=O ZINC000231468137 360432801 /nfs/dbraw/zinc/43/28/01/360432801.db2.gz XJRXWDDADSQZFI-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN O=C1CSC(N2CCC[C@@H](O)C2)=N1 ZINC000306560276 360435041 /nfs/dbraw/zinc/43/50/41/360435041.db2.gz RHKSKLFAUSMYAA-ZCFIWIBFSA-N 0 0 200.263 0.073 10 0 BCAERN COC1CC(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)C1 ZINC000626897799 360479007 /nfs/dbraw/zinc/47/90/07/360479007.db2.gz BOHVGDVSWRFYPM-SEZDTBSWSA-N 0 0 240.303 0.195 10 0 BCAERN O[C@H](c1ccns1)[C@@H]1COCCO1 ZINC000306572592 360461056 /nfs/dbraw/zinc/46/10/56/360461056.db2.gz HPLUGJUBZDRKPY-XPUUQOCRSA-N 0 0 201.247 0.592 10 0 BCAERN O[C@H](c1ccns1)[C@H]1COCCO1 ZINC000306572591 360461334 /nfs/dbraw/zinc/46/13/34/360461334.db2.gz HPLUGJUBZDRKPY-SVRRBLITSA-N 0 0 201.247 0.592 10 0 BCAERN CC1CC(C(=O)N[C@@H]2COCCC2=O)C1 ZINC000628888117 360728510 /nfs/dbraw/zinc/72/85/10/360728510.db2.gz HONNZXVLHBQPOA-AMDVSUOASA-N 0 0 211.261 0.507 10 0 BCAERN Cc1conc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000631539854 360708875 /nfs/dbraw/zinc/70/88/75/360708875.db2.gz GZDTVSUJXBNDNK-IUCAKERBSA-N 0 0 224.260 0.874 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2COCCC2=O)O1 ZINC000628876077 360718181 /nfs/dbraw/zinc/71/81/81/360718181.db2.gz FJTDWQHJWOTYEB-NQMVMOMDSA-N 0 0 227.260 0.028 10 0 BCAERN CC(=O)N(C)c1nc(CS(C)(=O)=O)cs1 ZINC000058155554 200657296 /nfs/dbraw/zinc/65/72/96/200657296.db2.gz WCGXZPIBSYMARO-UHFFFAOYSA-N 0 0 248.329 0.670 10 0 BCAERN Cc1cc(O)ccc1S(=O)(=O)N(C)C ZINC000238283399 360781411 /nfs/dbraw/zinc/78/14/11/360781411.db2.gz LBSAGHACKKCGJJ-UHFFFAOYSA-N 0 0 215.274 0.951 10 0 BCAERN NC(=O)c1csc(NC[C@H]2CCC[C@H]2O)n1 ZINC000292452923 181311232 /nfs/dbraw/zinc/31/12/32/181311232.db2.gz JABGGZGVYYUIRF-HTRCEHHLSA-N 0 0 241.316 0.815 10 0 BCAERN NC(=O)c1nccc(OC2CC2)c1C=O ZINC000095738238 181312321 /nfs/dbraw/zinc/31/23/21/181312321.db2.gz FAIPHRIQEGWCLK-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1nc2ncccn2c1Br ZINC000095830258 181313187 /nfs/dbraw/zinc/31/31/87/181313187.db2.gz QCKHMVFXUFKLNL-UHFFFAOYSA-N 0 0 241.048 0.591 10 0 BCAERN NC(=S)CC(=O)NC[C@@H]1CCCCO1 ZINC000044417622 181315103 /nfs/dbraw/zinc/31/51/03/181315103.db2.gz YCWSVPNAOZGJJD-ZETCQYMHSA-N 0 0 216.306 0.348 10 0 BCAERN NC(=S)C1(NC(=O)[C@H]2CCCO2)CCCC1 ZINC000040354549 181315620 /nfs/dbraw/zinc/31/56/20/181315620.db2.gz GWMRGKDHEMOYGG-MRVPVSSYSA-N 0 0 242.344 0.881 10 0 BCAERN NC(=S)CCN(C(=O)[C@@H]1CCCO1)C1CC1 ZINC000041625712 181314979 /nfs/dbraw/zinc/31/49/79/181314979.db2.gz SCNAYBJZLFIBKK-VIFPVBQESA-N 0 0 242.344 0.833 10 0 BCAERN NC(=S)COc1cccn2ccnc12 ZINC000057837122 181316068 /nfs/dbraw/zinc/31/60/68/181316068.db2.gz DSDCZDKNKPXQMZ-UHFFFAOYSA-N 0 0 207.258 0.999 10 0 BCAERN NC(=S)Cn1cccc(Br)c1=O ZINC000057837019 181317225 /nfs/dbraw/zinc/31/72/25/181317225.db2.gz XUFZXJQUQQVHLW-UHFFFAOYSA-N 0 0 247.117 0.897 10 0 BCAERN NC(=S)CCNS(=O)(=O)c1ccccc1 ZINC000041290636 181316259 /nfs/dbraw/zinc/31/62/59/181316259.db2.gz VTCCJMDHYRJXFC-UHFFFAOYSA-N 0 0 244.341 0.641 10 0 BCAERN NC(=S)CNC(=O)C1CCCCC1 ZINC000040349418 181316285 /nfs/dbraw/zinc/31/62/85/181316285.db2.gz DAJYJPBKBDFHLW-UHFFFAOYSA-N 0 0 200.307 0.969 10 0 BCAERN NC(=S)CCn1c(=O)oc2cccnc21 ZINC000057872845 181316442 /nfs/dbraw/zinc/31/64/42/181316442.db2.gz CSQRVICUWIYGCH-UHFFFAOYSA-N 0 0 223.257 0.666 10 0 BCAERN CC1CC(C(=O)N[C@H]2CCOC[C@H]2O)C1 ZINC000629235605 360963791 /nfs/dbraw/zinc/96/37/91/360963791.db2.gz PPXSAIQDZXFKNQ-HORUIINNSA-N 0 0 213.277 0.299 10 0 BCAERN CCC1(C(=O)N[C@H]2CCOC[C@@H]2O)CC1 ZINC000629237474 360965244 /nfs/dbraw/zinc/96/52/44/360965244.db2.gz WLSCHMHFPQDJRR-IUCAKERBSA-N 0 0 213.277 0.443 10 0 BCAERN CO[C@H](C(=O)N[C@H]1CCOC[C@@H]1O)C1CCC1 ZINC000629237252 360965253 /nfs/dbraw/zinc/96/52/53/360965253.db2.gz JKYMFKXHKUVFNB-DCAQKATOSA-N 0 0 243.303 0.068 10 0 BCAERN CC(C)(C)OCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629241707 360968390 /nfs/dbraw/zinc/96/83/90/360968390.db2.gz HBMGBUHLTYMKAH-IUCAKERBSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccsn1 ZINC000629247729 360971887 /nfs/dbraw/zinc/97/18/87/360971887.db2.gz VVFKXOCHLHODHC-SVRRBLITSA-N 0 0 228.273 0.023 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CCCCS1 ZINC000629244885 360972683 /nfs/dbraw/zinc/97/26/83/360972683.db2.gz OFLGMVYNCJINCC-KXUCPTDWSA-N 0 0 245.344 0.538 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccs1 ZINC000629217521 360954472 /nfs/dbraw/zinc/95/44/72/360954472.db2.gz DFZCGQVMJRYTPO-YUMQZZPRSA-N 0 0 227.285 0.628 10 0 BCAERN Cc1ccccc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629218548 360954702 /nfs/dbraw/zinc/95/47/02/360954702.db2.gz PMBPWLNHRVYRAO-RYUDHWBXSA-N 0 0 235.283 0.875 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccccc1F ZINC000629217719 360954780 /nfs/dbraw/zinc/95/47/80/360954780.db2.gz FXHUFKSPWFVERG-MNOVXSKESA-N 0 0 239.246 0.705 10 0 BCAERN O=C(CCc1ccco1)N[C@H]1CCOC[C@H]1O ZINC000629219472 360955612 /nfs/dbraw/zinc/95/56/12/360955612.db2.gz AEUWHPZYRFZBBC-WDEREUQCSA-N 0 0 239.271 0.478 10 0 BCAERN CCCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629224910 360957307 /nfs/dbraw/zinc/95/73/07/360957307.db2.gz NQVCSEGGUWSUPU-BDAKNGLRSA-N 0 0 201.266 0.443 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cncs1 ZINC000629226329 360958529 /nfs/dbraw/zinc/95/85/29/360958529.db2.gz CWJVKZVHAQYCIX-NKWVEPMBSA-N 0 0 228.273 0.023 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2O)cn1 ZINC000629227844 360959087 /nfs/dbraw/zinc/95/90/87/360959087.db2.gz YSHYESFVBFFXQI-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN Cc1ccccc1CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629227495 360959200 /nfs/dbraw/zinc/95/92/00/360959200.db2.gz UWTYWJUKCXUUMH-QWHCGFSZSA-N 0 0 249.310 0.804 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CCSCC1 ZINC000629231407 360960977 /nfs/dbraw/zinc/96/09/77/360960977.db2.gz AZRIHZZJEZIYDW-UWVGGRQHSA-N 0 0 245.344 0.396 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@H]1O)C(C)(C)C ZINC000629233710 360962059 /nfs/dbraw/zinc/96/20/59/360962059.db2.gz AYWZJLIEPIJQQP-KXUCPTDWSA-N 0 0 229.320 0.935 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cncc(F)c1 ZINC000629232581 360962067 /nfs/dbraw/zinc/96/20/67/360962067.db2.gz FABZOXGRPLMMSB-ZJUUUORDSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccoc1Cl ZINC000629235217 360962584 /nfs/dbraw/zinc/96/25/84/360962584.db2.gz HAFUBXNRTKMAEN-SFYZADRCSA-N 0 0 245.662 0.813 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629235156 360962799 /nfs/dbraw/zinc/96/27/99/360962799.db2.gz GSSFTPSBPBAPKA-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccoc1Cl ZINC000629235218 360963320 /nfs/dbraw/zinc/96/33/20/360963320.db2.gz HAFUBXNRTKMAEN-YUMQZZPRSA-N 0 0 245.662 0.813 10 0 BCAERN NC(=S)c1cc2c([nH]c1=O)CCCC2 ZINC000043411013 181320155 /nfs/dbraw/zinc/32/01/55/181320155.db2.gz WBNJLQFUKIKQCX-UHFFFAOYSA-N 0 0 208.286 0.888 10 0 BCAERN NC(=S)c1ncccc1Cn1cccnc1=O ZINC000061663710 181322550 /nfs/dbraw/zinc/32/25/50/181322550.db2.gz KHXKOQCLZLIZFY-UHFFFAOYSA-N 0 0 246.295 0.321 10 0 BCAERN O[C@@H]1CO[C@H](Nc2ccccc2)C[C@H]1O ZINC000006896706 361099433 /nfs/dbraw/zinc/09/94/33/361099433.db2.gz YKIKSWNLSOUIHZ-MXWKQRLJSA-N 0 0 209.245 0.567 10 0 BCAERN NC(=O)c1ccc([C@H]2COCCN2)cc1 ZINC000238550643 361144477 /nfs/dbraw/zinc/14/44/77/361144477.db2.gz POKSUAXIFYGQHE-SNVBAGLBSA-N 0 0 206.245 0.446 10 0 BCAERN COCC(=O)N1CCC(c2cc(N)on2)CC1 ZINC000065167656 361157756 /nfs/dbraw/zinc/15/77/56/361157756.db2.gz QXWKYBCFFZVNTJ-UHFFFAOYSA-N 0 0 239.275 0.609 10 0 BCAERN NC(=O)c1cc(OC(F)(F)F)c[nH]c1=O ZINC000238617649 361166921 /nfs/dbraw/zinc/16/69/21/361166921.db2.gz MNCNADUBMLUKEP-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NS(=O)(=O)c1ccc(OC(F)(F)F)cn1 ZINC000238626547 361167752 /nfs/dbraw/zinc/16/77/52/361167752.db2.gz NZPXNYZYXJPPFL-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN NS(=O)(=O)c1cccc(OC(F)(F)F)n1 ZINC000238627775 361167810 /nfs/dbraw/zinc/16/78/10/361167810.db2.gz WZFSBZBLUHQCFK-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN Cc1cnn(C)c1CN1CN=NC1=S ZINC000306616290 361170311 /nfs/dbraw/zinc/17/03/11/361170311.db2.gz OPORLLZEVJVHGG-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@@H]1CSC1(C)C ZINC000306616758 361171399 /nfs/dbraw/zinc/17/13/99/361171399.db2.gz PIHKYCFWALEVHS-RNFRBKRXSA-N 0 0 200.307 0.658 10 0 BCAERN Nc1nc(CN2CCS(=O)CC2)cs1 ZINC000041050610 361211591 /nfs/dbraw/zinc/21/15/91/361211591.db2.gz ISTLCXDFOLFFSR-UHFFFAOYSA-N 0 0 231.346 0.290 10 0 BCAERN CO[C@@]1(c2nnc(N)s2)CCOC1 ZINC000306628550 361298829 /nfs/dbraw/zinc/29/88/29/361298829.db2.gz BSVGCXSNWVIPQO-ZETCQYMHSA-N 0 0 201.251 0.382 10 0 BCAERN CC(=O)NC1CN(C(=O)NCC(C)C)C1 ZINC000191752249 361338294 /nfs/dbraw/zinc/33/82/94/361338294.db2.gz ZVNHRSSMKBMEED-UHFFFAOYSA-N 0 0 213.281 0.172 10 0 BCAERN CC(C)(C)OCCN1CCO[C@H](CO)C1 ZINC000162526154 361354027 /nfs/dbraw/zinc/35/40/27/361354027.db2.gz GQULLBHSCSWWIA-JTQLQIEISA-N 0 0 217.309 0.495 10 0 BCAERN CSCCC(=O)N1CC[C@H](CCO)C1 ZINC000162951374 361373364 /nfs/dbraw/zinc/37/33/64/361373364.db2.gz FKORUOCASAKWGF-SECBINFHSA-N 0 0 217.334 0.970 10 0 BCAERN O=C([C@@H]1CCSC1)N1CC[C@H](CCO)C1 ZINC000162949614 361373461 /nfs/dbraw/zinc/37/34/61/361373461.db2.gz USHRHJNQBJTMGG-NXEZZACHSA-N 0 0 229.345 0.970 10 0 BCAERN NC(=O)NC(=O)c1cc(F)cc(F)c1 ZINC000070044720 361384977 /nfs/dbraw/zinc/38/49/77/361384977.db2.gz WKIZWPVLHHHBAM-UHFFFAOYSA-N 0 0 200.144 0.773 10 0 BCAERN NNC(=S)N[C@@H]1COc2ccccc21 ZINC000070069069 361397742 /nfs/dbraw/zinc/39/77/42/361397742.db2.gz KIGZMYVYGLXXCL-SSDOTTSWSA-N 0 0 209.274 0.458 10 0 BCAERN Nc1cccnc1[S@@](=O)[C@@H]1CCOC1 ZINC000070072839 361402401 /nfs/dbraw/zinc/40/24/01/361402401.db2.gz IHEAFEMFOYWYFZ-NXSYQRQQSA-N 0 0 212.274 0.560 10 0 BCAERN CCCC(=O)NC1CCS(=O)(=O)CC1 ZINC000070227125 361484954 /nfs/dbraw/zinc/48/49/54/361484954.db2.gz QRRBQAVQZRSGAW-UHFFFAOYSA-N 0 0 219.306 0.480 10 0 BCAERN O=C(NCc1cocn1)[C@H]1CC(F)(F)CN1 ZINC000629612756 361499356 /nfs/dbraw/zinc/49/93/56/361499356.db2.gz DUYAIMLTYKBKPV-SSDOTTSWSA-N 0 0 231.202 0.288 10 0 BCAERN CCOC(=O)c1noc(C(=O)OCC)n1 ZINC000139113401 361571117 /nfs/dbraw/zinc/57/11/17/361571117.db2.gz DCDJUSBZFZRZSB-UHFFFAOYSA-N 0 0 214.177 0.423 10 0 BCAERN Nc1cc(=O)n(-c2nc3ccccc3o2)[nH]1 ZINC000003163658 181339438 /nfs/dbraw/zinc/33/94/38/181339438.db2.gz VWGLYGZXKQIDFO-UHFFFAOYSA-N 0 0 216.200 0.837 10 0 BCAERN NC(=S)c1ncn([C@@H]2CCCCO2)n1 ZINC000139124033 361577506 /nfs/dbraw/zinc/57/75/06/361577506.db2.gz VIVLGPWOYUQLGI-LURJTMIESA-N 0 0 212.278 0.611 10 0 BCAERN CCNC(=S)N[C@H]1C[C@@H](C)OC1=O ZINC000007327061 361585103 /nfs/dbraw/zinc/58/51/03/361585103.db2.gz KAKUCFCFHCYBDF-RITPCOANSA-N 0 0 202.279 0.174 10 0 BCAERN [NH3+]C1CCC(C(=O)NCCC(=O)[O-])CC1 ZINC000040469491 181340576 /nfs/dbraw/zinc/34/05/76/181340576.db2.gz ZORYEKZUPIXRMI-UHFFFAOYSA-N 0 0 214.265 0.095 10 0 BCAERN CC1(C)CC[C@@H](O)[C@@H](S(C)(=O)=O)C1 ZINC000070655005 361698942 /nfs/dbraw/zinc/69/89/42/361698942.db2.gz SYOSPMFPSFCNTK-SFYZADRCSA-N 0 0 206.307 0.971 10 0 BCAERN O=C1CC[C@H](CNc2ccnc(Cl)n2)N1 ZINC000070681416 361713934 /nfs/dbraw/zinc/71/39/34/361713934.db2.gz YFDNHIZYUMDCKN-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000614455720 363822017 /nfs/dbraw/zinc/82/20/17/363822017.db2.gz NLVNGIPUENZBHV-SAVGLBRCSA-N 0 0 236.315 0.816 10 0 BCAERN COCCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000259987265 541308648 /nfs/dbraw/zinc/30/86/48/541308648.db2.gz ABTKZEOELBLFNL-UHFFFAOYSA-N 0 0 212.205 0.158 10 0 BCAERN CNc1nc2n(n1)[C@@H]([C@@H]1CCCO1)CCN2 ZINC000234526724 541310917 /nfs/dbraw/zinc/31/09/17/541310917.db2.gz NGOMHFXCEMZTED-SFYZADRCSA-N 0 0 223.280 0.856 10 0 BCAERN CC(=O)[C@H](C(C)C)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000252606227 363992872 /nfs/dbraw/zinc/99/28/72/363992872.db2.gz QJMUHCWAZXMZLC-AEJSXWLSSA-N 0 0 234.317 0.253 10 0 BCAERN CC1(C)C[C@H](S(N)(=O)=O)C(C)(C)O1 ZINC000086928481 541327956 /nfs/dbraw/zinc/32/79/56/541327956.db2.gz UAFFVUZIOFYGMJ-LURJTMIESA-N 0 0 207.295 0.621 10 0 BCAERN C[C@H](C(=O)[O-])[C@H](C)[N@@H+]1CCOC[C@H]1C ZINC000252604776 363989331 /nfs/dbraw/zinc/98/93/31/363989331.db2.gz PCMGLZRXYKSQFC-VGMNWLOBSA-N 0 0 201.266 0.816 10 0 BCAERN Cc1c(Cl)cnn1[C@@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000725256046 541332773 /nfs/dbraw/zinc/33/27/73/541332773.db2.gz QMICEPQOTHGFDG-FSPLSTOPSA-N 0 0 217.656 0.818 10 0 BCAERN CC[C@@](C)(NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000618957305 364043652 /nfs/dbraw/zinc/04/36/52/364043652.db2.gz PWZFSJLSJIDCPM-PRHODGIISA-N 0 0 224.304 0.817 10 0 BCAERN NC(=O)c1cnc(Cl)c(Br)n1 ZINC000725268881 541338207 /nfs/dbraw/zinc/33/82/07/541338207.db2.gz DLYOZOGFMBIXLL-UHFFFAOYSA-N 0 0 236.456 0.991 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2[nH]cnc2c1 ZINC000622133982 370728076 /nfs/dbraw/zinc/72/80/76/370728076.db2.gz QSJNZYHYLKWMRK-SECBINFHSA-N 0 0 244.254 0.181 10 0 BCAERN CCc1nc(=N[C@@H]2CC[NH2+][C@H]2C)s[n-]1 ZINC000630542787 364238622 /nfs/dbraw/zinc/23/86/22/364238622.db2.gz DZKKRFGUQITUHG-NKWVEPMBSA-N 0 0 212.322 0.685 10 0 BCAERN Cn1[n-]nnc1=NCC[C@@H]([NH3+])Cc1ccccc1 ZINC000630550263 364243595 /nfs/dbraw/zinc/24/35/95/364243595.db2.gz HJYACJZYAUIFPY-LLVKDONJSA-N 0 0 246.318 0.004 10 0 BCAERN [NH3+][C@@H]1CCCCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 ZINC000630574659 364272102 /nfs/dbraw/zinc/27/21/02/364272102.db2.gz HVFFINLITULQSR-OPRDCNLKSA-N 0 0 240.303 0.437 10 0 BCAERN CC(C)NC(=O)CCNC(=O)N[C@H]1C[C@@H]1C ZINC000170806217 364284225 /nfs/dbraw/zinc/28/42/25/364284225.db2.gz ZZFMUYINOULMGG-IUCAKERBSA-N 0 0 227.308 0.609 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CN1CCCCC1=O ZINC000170807424 364284364 /nfs/dbraw/zinc/28/43/64/364284364.db2.gz XHIQVXRJWFSRKB-DTWKUNHWSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CN1CCCCC1=O ZINC000170807420 364284605 /nfs/dbraw/zinc/28/46/05/364284605.db2.gz XHIQVXRJWFSRKB-IUCAKERBSA-N 0 0 210.277 0.524 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(F)cc1C(=O)[O-] ZINC000040479911 181369214 /nfs/dbraw/zinc/36/92/14/181369214.db2.gz YZAZWSILQAXKQJ-UHFFFAOYSA-N 0 0 226.207 0.811 10 0 BCAERN [NH3+]CCCC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000040471930 181371336 /nfs/dbraw/zinc/37/13/36/181371336.db2.gz XRFIGONMNOLDCP-MRVPVSSYSA-N 0 0 214.265 0.049 10 0 BCAERN C[C@@H]1O[C@H](C(F)(F)F)C[NH2+][C@H]1C(=O)[O-] ZINC000252661236 364750819 /nfs/dbraw/zinc/75/08/19/364750819.db2.gz HTZNQTFJBBEYIT-VAYJURFESA-N 0 0 213.155 0.379 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@H]1CCCOC1 ZINC000171457239 364859165 /nfs/dbraw/zinc/85/91/65/364859165.db2.gz BXEAZCHXBKNYAB-UWVGGRQHSA-N 0 0 215.293 0.812 10 0 BCAERN [NH3+]CCCCCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000033433871 181373377 /nfs/dbraw/zinc/37/33/77/181373377.db2.gz QNBNDBVJPAQODD-SECBINFHSA-N 0 0 228.292 0.581 10 0 BCAERN [NH3+]CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000037796934 181376820 /nfs/dbraw/zinc/37/68/20/181376820.db2.gz RWAMWXJWHJZTMR-ZJUUUORDSA-N 0 0 240.303 0.509 10 0 BCAERN [NH3+]CCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000037796942 181377698 /nfs/dbraw/zinc/37/76/98/181377698.db2.gz QMODQSKSCJIRQG-UWVGGRQHSA-N 0 0 242.319 0.733 10 0 BCAERN COC(=O)[C@@H]1O[C@]12COC[C@@H]2C(C)C ZINC000669384192 541437496 /nfs/dbraw/zinc/43/74/96/541437496.db2.gz PWRDOMIBGJAITJ-WEDXCCLWSA-N 0 0 200.234 0.599 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12COC[C@@H]2C(C)C ZINC000669384262 541437661 /nfs/dbraw/zinc/43/76/61/541437661.db2.gz REQOTAYLJUWLEB-YWVKMMECSA-N 0 0 214.261 0.990 10 0 BCAERN [NH3+]CCCNC(=O)N(CC(=O)[O-])C1CCCC1 ZINC000051355386 181380827 /nfs/dbraw/zinc/38/08/27/181380827.db2.gz NYJSSRDTOXTSKA-UHFFFAOYSA-N 0 0 243.307 0.374 10 0 BCAERN [NH3+]CCNC(=O)CC1(C(=O)[O-])CCCCCC1 ZINC000037796900 181392825 /nfs/dbraw/zinc/39/28/25/181392825.db2.gz YXGTVYLQNIMGRZ-UHFFFAOYSA-N 0 0 242.319 0.877 10 0 BCAERN CC1CC(CNC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000622240083 370789820 /nfs/dbraw/zinc/78/98/20/370789820.db2.gz AKNSXERJCJKOGZ-HACHORDNSA-N 0 0 210.277 0.285 10 0 BCAERN COC[C@H](C)CNC(=O)[C@@H](C)COC ZINC000171533635 365212826 /nfs/dbraw/zinc/21/28/26/365212826.db2.gz NCPKMACEAGONCM-BDAKNGLRSA-N 0 0 203.282 0.668 10 0 BCAERN Cc1ocnc1C(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000444582141 193050970 /nfs/dbraw/zinc/05/09/70/193050970.db2.gz XXLHHXZPWHZUCZ-JGVFFNPUSA-N 0 0 228.223 0.528 10 0 BCAERN CCC[C@H](C(=O)N[C@@H](C)C[S@](C)=O)N(C)C ZINC000182775568 366939168 /nfs/dbraw/zinc/93/91/68/366939168.db2.gz LTQKBZFCXKGREV-IEVXNVSRSA-N 0 0 248.392 0.600 10 0 BCAERN COC[C@H](O)Cc1cn(C2CCOCC2)nn1 ZINC000675060362 541463439 /nfs/dbraw/zinc/46/34/39/541463439.db2.gz FSDKPAGWQUNECK-LLVKDONJSA-N 0 0 241.291 0.179 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CC[C@H](C)O2)[nH]c(=O)n1 ZINC000182687401 366932479 /nfs/dbraw/zinc/93/24/79/366932479.db2.gz ALAJGYBHXUPIEP-YUMQZZPRSA-N 0 0 237.259 0.584 10 0 BCAERN C[C@]1(O)CCN(c2ccc(C=O)nc2)C1 ZINC000675063975 541465755 /nfs/dbraw/zinc/46/57/55/541465755.db2.gz BZZPJAIJZPUCTD-NSHDSACASA-N 0 0 206.245 0.855 10 0 BCAERN CCC[C@H](C(=O)N[C@H](C)C[S@](C)=O)N(C)C ZINC000182775600 366938685 /nfs/dbraw/zinc/93/86/85/366938685.db2.gz LTQKBZFCXKGREV-LYGAQUJYSA-N 0 0 248.392 0.600 10 0 BCAERN C[C@@H]1CC[C@H](Cn2ccc(=O)c(N)c2)O1 ZINC000232001078 541502897 /nfs/dbraw/zinc/50/28/97/541502897.db2.gz CVYQOBYGJVJAAV-RKDXNWHRSA-N 0 0 208.261 0.998 10 0 BCAERN C[C@@H]1CC[C@@H](Cn2cc(N)ccc2=O)O1 ZINC000232000445 541503318 /nfs/dbraw/zinc/50/33/18/541503318.db2.gz KMESIAHNQJXDIF-SCZZXKLOSA-N 0 0 208.261 0.998 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(C)nn2[C@H]1C ZINC000233990519 541510927 /nfs/dbraw/zinc/51/09/27/541510927.db2.gz SZJSSUSDBZLFRL-POYBYMJQSA-N 0 0 224.264 0.752 10 0 BCAERN C/C=C/Cn1c(=O)c(N)cn(CC)c1=O ZINC000234242996 541511860 /nfs/dbraw/zinc/51/18/60/541511860.db2.gz OSNBFMPUPSCDID-HWKANZROSA-N 0 0 209.249 0.188 10 0 BCAERN CC[C@@H]1C[C@H](CC)n2nc(C(N)=O)nc2N1 ZINC000233956653 541509451 /nfs/dbraw/zinc/50/94/51/541509451.db2.gz SQYJMWWSFHLIRT-RQJHMYQMSA-N 0 0 223.280 0.922 10 0 BCAERN CCOC(=O)[C@@H]1CNc2c(N)cnn2[C@H]1C ZINC000233989644 541509511 /nfs/dbraw/zinc/50/95/11/541509511.db2.gz HDVUQTQZUSHKGT-NKWVEPMBSA-N 0 0 224.264 0.631 10 0 BCAERN CCOC(=O)[C@@H]1CNc2c(C)cnn2C1 ZINC000233989516 541510210 /nfs/dbraw/zinc/51/02/10/541510210.db2.gz LDAGRJGUQIALJJ-MRVPVSSYSA-N 0 0 209.249 0.796 10 0 BCAERN Cn1ccc(CC(=O)N[C@H]2CCCC[C@H]2O)n1 ZINC000184030073 367060787 /nfs/dbraw/zinc/06/07/87/367060787.db2.gz URVQOVLJCJUDHG-WDEREUQCSA-N 0 0 237.303 0.382 10 0 BCAERN CCn1ccnc1Cn1cnc2c(c1=O)CCC2 ZINC000184080644 367063648 /nfs/dbraw/zinc/06/36/48/367063648.db2.gz ZOKRMYNBJJDQIK-UHFFFAOYSA-N 0 0 244.298 0.997 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@H]1CCC[C@H]1C ZINC000382533439 367534394 /nfs/dbraw/zinc/53/43/94/367534394.db2.gz AYVTYUYJSMVKDP-JFGNBEQYSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000382533436 367534623 /nfs/dbraw/zinc/53/46/23/367534623.db2.gz AYVTYUYJSMVKDP-JBLDHEPKSA-N 0 0 229.320 0.936 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cnc(N)cn1 ZINC000581667351 367697623 /nfs/dbraw/zinc/69/76/23/367697623.db2.gz GMIFOQAMZDIVLG-OCAPTIKFSA-N 0 0 236.275 0.308 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@H](O)[C@@H]2C)CO1 ZINC000384770700 367729753 /nfs/dbraw/zinc/72/97/53/367729753.db2.gz BSNUGOTUELERDV-RCWTZXSCSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@@H]1CCCCO1 ZINC000384953809 367764447 /nfs/dbraw/zinc/76/44/47/367764447.db2.gz GNBJEQFCAQMEOT-VWYCJHECSA-N 0 0 227.304 0.927 10 0 BCAERN CCc1nnc(N2C[C@@H](O)C[C@H]2C)nc1CC ZINC000384967845 367767573 /nfs/dbraw/zinc/76/75/73/367767573.db2.gz VEBUKWGSBJFUPJ-BDAKNGLRSA-N 0 0 236.319 0.956 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1cscn1 ZINC000617828659 367767760 /nfs/dbraw/zinc/76/77/60/367767760.db2.gz RMQXMDZBSLMOKL-BQBZGAKWSA-N 0 0 239.300 0.456 10 0 BCAERN CSc1ccnc(N2CCO[C@H](CO)C2)n1 ZINC000386538630 367989343 /nfs/dbraw/zinc/98/93/43/367989343.db2.gz ITBPKBILAQSEFS-QMMMGPOBSA-N 0 0 241.316 0.396 10 0 BCAERN C[C@H](C[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1)C(=O)[O-] ZINC000252865047 368161521 /nfs/dbraw/zinc/16/15/21/368161521.db2.gz LSKKPKHPBMQUCQ-XFWSIPNHSA-N 0 0 213.277 0.410 10 0 BCAERN Cc1nccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000615694550 368208508 /nfs/dbraw/zinc/20/85/08/368208508.db2.gz JUAHQTFOBBTWDN-NXEZZACHSA-N 0 0 235.287 0.818 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@H](O)C2)n(C)n1 ZINC000615695095 368208666 /nfs/dbraw/zinc/20/86/66/368208666.db2.gz XJNKKEYSFYCLEB-UWVGGRQHSA-N 0 0 237.303 0.762 10 0 BCAERN NC(=O)CC[C@H](N)C(=O)OCc1ccccc1 ZINC000034451265 368323531 /nfs/dbraw/zinc/32/35/31/368323531.db2.gz MKDLWJQJYMMDJR-JTQLQIEISA-N 0 0 236.271 0.323 10 0 BCAERN C[C@@H]1CN(CC(=O)NCC2CC2)C[C@@H](C)O1 ZINC000042242354 368302693 /nfs/dbraw/zinc/30/26/93/368302693.db2.gz WVLUFPGBLLDHHE-NXEZZACHSA-N 0 0 226.320 0.622 10 0 BCAERN CO[C@@H]1CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000038294334 368323942 /nfs/dbraw/zinc/32/39/42/368323942.db2.gz XHUMGZABGNVWGH-AXFHLTTASA-N 0 0 246.259 0.633 10 0 BCAERN COc1cc(OCCO)ccc1OC(C)=O ZINC000118697753 368344948 /nfs/dbraw/zinc/34/49/48/368344948.db2.gz REHHTIIPZPUAGD-UHFFFAOYSA-N 0 0 226.228 0.992 10 0 BCAERN CCOC(=O)C[C@@H]1C[C@@H](CO)OC(C)(C)O1 ZINC000147418104 368351076 /nfs/dbraw/zinc/35/10/76/368351076.db2.gz CHYUYMSRHNTVHQ-IUCAKERBSA-N 0 0 232.276 0.842 10 0 BCAERN O=C1C2=NCCS[C@H]2[C@H]2CSCCN12 ZINC000222100167 368363360 /nfs/dbraw/zinc/36/33/60/368363360.db2.gz KZRVEKKDKHWZAP-SVRRBLITSA-N 0 0 228.342 0.500 10 0 BCAERN CNc1cc(-c2cncnc2)nc(N)n1 ZINC000223290097 368364986 /nfs/dbraw/zinc/36/49/86/368364986.db2.gz OOACLHLRCOLXCH-UHFFFAOYSA-N 0 0 202.221 0.558 10 0 BCAERN COc1cccc([C@@H]2NC[C@@H](C)NC2=O)c1 ZINC000212021039 368397720 /nfs/dbraw/zinc/39/77/20/368397720.db2.gz OIBOEJHWWZSLCV-KCJUWKMLSA-N 0 0 220.272 0.844 10 0 BCAERN Nc1cc2c(cc1S(N)(=O)=O)CCC2 ZINC000147838769 368395375 /nfs/dbraw/zinc/39/53/75/368395375.db2.gz HWIOYTMAUQHHGR-UHFFFAOYSA-N 0 0 212.274 0.405 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@H]1CC[C@H](O)CC1 ZINC000253141266 368557889 /nfs/dbraw/zinc/55/78/89/368557889.db2.gz XAHXWAADILJUJA-IZLXSQMJSA-N 0 0 215.278 0.336 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCCCC[C@H]1CO ZINC000253171057 368591091 /nfs/dbraw/zinc/59/10/91/368591091.db2.gz IETFASHMNIXBSF-BDAKNGLRSA-N 0 0 201.266 0.696 10 0 BCAERN CCOC(=O)[C@@H](C)O[C@H](C)C(=O)OCC ZINC000001673451 368679961 /nfs/dbraw/zinc/67/99/61/368679961.db2.gz RPDMOJMOEXTZSV-HTQZYQBOSA-N 0 0 218.249 0.906 10 0 BCAERN C[C@@H](CO)N(C)C(=O)c1ccsn1 ZINC000622462463 370935694 /nfs/dbraw/zinc/93/56/94/370935694.db2.gz ZODWLEMWLGVQNS-LURJTMIESA-N 0 0 200.263 0.596 10 0 BCAERN COC(=O)Cc1c(C)[nH]c2c1ccc[n+]2[O-] ZINC000117592545 370936861 /nfs/dbraw/zinc/93/68/61/370936861.db2.gz CEAYNZVRYWCQEV-UHFFFAOYSA-N 0 0 220.228 0.825 10 0 BCAERN COc1cc(OC)c(C(N)=O)c(OC)c1 ZINC000002566110 368846584 /nfs/dbraw/zinc/84/65/84/368846584.db2.gz MJBSQLQOPRALIV-UHFFFAOYSA-N 0 0 211.217 0.811 10 0 BCAERN CC(C)C[C@@H](C(=O)NCC(=O)[O-])[NH+](C)C ZINC000114993544 368967563 /nfs/dbraw/zinc/96/75/63/368967563.db2.gz QPOPMEKTSLGJIQ-QMMMGPOBSA-N 0 0 216.281 0.164 10 0 BCAERN CS(=O)(=O)c1ccc2c(c1)O[C@@H](CO)CO2 ZINC000115047218 368970374 /nfs/dbraw/zinc/97/03/74/368970374.db2.gz GHFSOMFFPIXDPZ-ZETCQYMHSA-N 0 0 244.268 0.222 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(=O)NC ZINC000616144403 368981052 /nfs/dbraw/zinc/98/10/52/368981052.db2.gz FEJYWHNPIYCWEL-UTINFBMNSA-N 0 0 224.304 0.673 10 0 BCAERN CC/C=C/c1nccn1S(=O)(=O)N(C)C ZINC000205061543 369007094 /nfs/dbraw/zinc/00/70/94/369007094.db2.gz UZUGZPSFUXEVAY-AATRIKPKSA-N 0 0 229.305 0.961 10 0 BCAERN O=C1CNCCN1c1ccc(Cl)nc1 ZINC000616216546 369062961 /nfs/dbraw/zinc/06/29/61/369062961.db2.gz MNWXWZYIYNBXSX-UHFFFAOYSA-N 0 0 211.652 0.671 10 0 BCAERN CC(C)N1CCCOC[C@@H]1S(C)(=O)=O ZINC000616598601 369099885 /nfs/dbraw/zinc/09/98/85/369099885.db2.gz FQGITLVCXUEABK-VIFPVBQESA-N 0 0 221.322 0.488 10 0 BCAERN CO[C@@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616693718 369115620 /nfs/dbraw/zinc/11/56/20/369115620.db2.gz WNAWNWDRFDWJQI-SECBINFHSA-N 0 0 207.233 0.970 10 0 BCAERN COC(=O)c1csc(NN(C)C)n1 ZINC000215164710 369118584 /nfs/dbraw/zinc/11/85/84/369118584.db2.gz TVLPTQZGMFJULR-UHFFFAOYSA-N 0 0 201.251 0.818 10 0 BCAERN CO[C@H](C)C(=O)NC1CCS(=O)CC1 ZINC000161476574 369118791 /nfs/dbraw/zinc/11/87/91/369118791.db2.gz NUHICVDXCHWHPN-JHTOROLMSA-N 0 0 219.306 0.049 10 0 BCAERN CC(=O)N1CC=C(N2CCOCC2)CC1 ZINC000106489885 369119099 /nfs/dbraw/zinc/11/90/99/369119099.db2.gz APCKNKIFQGHSES-UHFFFAOYSA-N 0 0 210.277 0.455 10 0 BCAERN O=Cc1cnc(N2CCS(=O)CC2)s1 ZINC000054862999 369106224 /nfs/dbraw/zinc/10/62/24/369106224.db2.gz NOUGAFYDSGZERJ-UHFFFAOYSA-N 0 0 230.314 0.524 10 0 BCAERN OCCN1CCCO[C@H](c2ncccn2)C1 ZINC000616680044 369111270 /nfs/dbraw/zinc/11/12/70/369111270.db2.gz LQJGAYPJEKWLGB-JTQLQIEISA-N 0 0 223.276 0.232 10 0 BCAERN NC(=O)N1C[C@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616690870 369113287 /nfs/dbraw/zinc/11/32/87/369113287.db2.gz JAZDVTWKMWRCLO-SECBINFHSA-N 0 0 244.258 0.857 10 0 BCAERN CS(=O)(=O)N1C[C@@H](CO)Nc2ccccc21 ZINC000616691486 369113496 /nfs/dbraw/zinc/11/34/96/369113496.db2.gz BRRGQUZUQJYQBS-QMMMGPOBSA-N 0 0 242.300 0.239 10 0 BCAERN CC(=O)[C@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616690888 369113522 /nfs/dbraw/zinc/11/35/22/369113522.db2.gz JMXYVQJZBHFKQS-SECBINFHSA-N 0 0 219.244 0.955 10 0 BCAERN C[C@H]1CCCC[C@H]1N(C)S(N)(=O)=O ZINC000055482510 369253051 /nfs/dbraw/zinc/25/30/51/369253051.db2.gz GRTNNLMRXPTCKY-JGVFFNPUSA-N 0 0 206.311 0.700 10 0 BCAERN CO[C@H](C)CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000567825209 326264351 /nfs/dbraw/zinc/26/43/51/326264351.db2.gz BIIYCEVGSORUKE-RNFRBKRXSA-N 0 0 222.235 0.135 10 0 BCAERN COC1CCN(C(=O)N2CC[C@@H](CO)C2)CC1 ZINC000350004208 370958097 /nfs/dbraw/zinc/95/80/97/370958097.db2.gz NWEVFDRXTGRGQX-SNVBAGLBSA-N 0 0 242.319 0.531 10 0 BCAERN Cc1cnn(CCNC(=O)[C@H]2C[C@@H]2C)c1 ZINC000117815578 370972423 /nfs/dbraw/zinc/97/24/23/370972423.db2.gz DWJOVPIOIMFZSJ-UWVGGRQHSA-N 0 0 207.277 0.964 10 0 BCAERN Cc1cnn(CCNC(=O)[C@@H]2C[C@H]2C)c1 ZINC000117815581 370972466 /nfs/dbraw/zinc/97/24/66/370972466.db2.gz DWJOVPIOIMFZSJ-NXEZZACHSA-N 0 0 207.277 0.964 10 0 BCAERN COc1cc(C(=O)N2CC(OC)C2)ccc1N ZINC000204341932 369558380 /nfs/dbraw/zinc/55/83/80/369558380.db2.gz XEEIAKZYRGDRLW-UHFFFAOYSA-N 0 0 236.271 0.748 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251024610 369638954 /nfs/dbraw/zinc/63/89/54/369638954.db2.gz GBABEDMQLRQVBP-MAUMQABQSA-N 0 0 210.277 0.283 10 0 BCAERN O=C(CCn1cncn1)N[C@H]1CCC[C@@H](O)C1 ZINC000620195492 369761448 /nfs/dbraw/zinc/76/14/48/369761448.db2.gz HYBUSRMYDZBBAU-VHSXEESVSA-N 0 0 238.291 0.088 10 0 BCAERN O=C(CCn1cccn1)N[C@H]1CCC[C@@H](O)C1 ZINC000620229021 369778943 /nfs/dbraw/zinc/77/89/43/369778943.db2.gz MVECQJCTWVSGBK-WDEREUQCSA-N 0 0 237.303 0.693 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1csnn1 ZINC000620228709 369778965 /nfs/dbraw/zinc/77/89/65/369778965.db2.gz JEULNWMMYOQMAF-RNFRBKRXSA-N 0 0 227.289 0.571 10 0 BCAERN CC(C)CC1(NC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000620280961 369796879 /nfs/dbraw/zinc/79/68/79/369796879.db2.gz ZNKGLUQJJOHDTQ-VIFPVBQESA-N 0 0 224.304 0.817 10 0 BCAERN O=C(NC1CC(CO)C1)c1cccnc1 ZINC000620890801 370046896 /nfs/dbraw/zinc/04/68/96/370046896.db2.gz SEAOCHJUOFUXNB-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN O=C(NC1CC(CO)C1)c1cncc(O)c1 ZINC000620880897 370035687 /nfs/dbraw/zinc/03/56/87/370035687.db2.gz ASESYXUYQVONJD-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN CC[C@@](C)(OC)C(=O)NC1CC(CO)C1 ZINC000620881169 370036223 /nfs/dbraw/zinc/03/62/23/370036223.db2.gz HJUDSDPDWVRXEI-NWGYLPEXSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620881122 370036455 /nfs/dbraw/zinc/03/64/55/370036455.db2.gz HGKJGMJXMLBKNV-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc(F)cn1 ZINC000620881642 370037215 /nfs/dbraw/zinc/03/72/15/370037215.db2.gz RECMMFGNCVCAKV-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CO[C@H](C(=O)NC1CC(CO)C1)C1CC1 ZINC000620881664 370037478 /nfs/dbraw/zinc/03/74/78/370037478.db2.gz SDVZRTPBYPZPDG-GDRRJGKNSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@]1(C(=O)NC2CC(CO)C2)CCCO1 ZINC000620883926 370040639 /nfs/dbraw/zinc/04/06/39/370040639.db2.gz QPMIFJBIIQLEBP-NWGYLPEXSA-N 0 0 213.277 0.443 10 0 BCAERN CCOCCCC(=O)NC1CC(CO)C1 ZINC000620886800 370043036 /nfs/dbraw/zinc/04/30/36/370043036.db2.gz IPCROXYCAOBSRM-UHFFFAOYSA-N 0 0 215.293 0.690 10 0 BCAERN Cn1ccc(C[C@@H](O)c2csnn2)n1 ZINC000161532629 370133974 /nfs/dbraw/zinc/13/39/74/370133974.db2.gz GCQRQHRTRAEXCN-MRVPVSSYSA-N 0 0 210.262 0.548 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cccc(C(N)=O)c1 ZINC000075517195 370140640 /nfs/dbraw/zinc/14/06/40/370140640.db2.gz XOKXBHCQNKNJKO-XCBNKYQSSA-N 0 0 218.256 0.924 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CNC(=O)Cc1ccccc1 ZINC000075527252 370142185 /nfs/dbraw/zinc/14/21/85/370142185.db2.gz XFSBBZXLLLURQC-CMPLNLGQSA-N 0 0 246.310 0.870 10 0 BCAERN Cc1nccc(CNC(=O)N[C@H]2C[C@@H]2C)n1 ZINC000075978746 370196254 /nfs/dbraw/zinc/19/62/54/370196254.db2.gz DSDCLQGTOFDBOL-XVKPBYJWSA-N 0 0 220.276 0.993 10 0 BCAERN Cc1nccc(CNC(=O)N[C@H]2C[C@H]2C)n1 ZINC000075978749 370196479 /nfs/dbraw/zinc/19/64/79/370196479.db2.gz DSDCLQGTOFDBOL-XCBNKYQSSA-N 0 0 220.276 0.993 10 0 BCAERN Cc1cc(C[N@@H+]2C[C@H](O)C[C@@H]2CO)ccn1 ZINC000621271938 370202071 /nfs/dbraw/zinc/20/20/71/370202071.db2.gz YQIBGJBYGRHIPA-VXGBXAGGSA-N 0 0 222.288 0.318 10 0 BCAERN CCOC(=O)[C@]1(Cl)CCCNC1=O ZINC000113224571 370393356 /nfs/dbraw/zinc/39/33/56/370393356.db2.gz NOXJSLWFZVKDQE-QMMMGPOBSA-N 0 0 205.641 0.437 10 0 BCAERN COC(=O)c1cn(Cc2coc(C)n2)nn1 ZINC000310529183 370350065 /nfs/dbraw/zinc/35/00/65/370350065.db2.gz YUGIKLHSROWPBE-UHFFFAOYSA-N 0 0 222.204 0.409 10 0 BCAERN OC[C@@H]1OC=C[C@H](O)[C@H]1OCc1ccccc1 ZINC000002387294 370452167 /nfs/dbraw/zinc/45/21/67/370452167.db2.gz OIWQZGBSQDJVJN-RWMBFGLXSA-N 0 0 236.267 0.838 10 0 BCAERN CCOC(=O)[C@@H](CC(=O)OC)C(C)=O ZINC000113872925 370506573 /nfs/dbraw/zinc/50/65/73/370506573.db2.gz JTZJKKUGMKCAQY-ZETCQYMHSA-N 0 0 202.206 0.318 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCC(O)(CO)CC1 ZINC000313601786 370595790 /nfs/dbraw/zinc/59/57/90/370595790.db2.gz LZVOYKOPRLCZCQ-GHMZBOCLSA-N 0 0 241.331 0.768 10 0 BCAERN Cn1ccnc(N[C@@H]2CCCC[C@@H]2CO)c1=O ZINC000078665982 370586785 /nfs/dbraw/zinc/58/67/85/370586785.db2.gz HXGXGVGKLIYIQS-NXEZZACHSA-N 0 0 237.303 0.743 10 0 BCAERN CCOC(=O)c1cc(C(=O)OCC)ncn1 ZINC000261309782 371052419 /nfs/dbraw/zinc/05/24/19/371052419.db2.gz WFEDSERVQKXZFL-UHFFFAOYSA-N 0 0 224.216 0.830 10 0 BCAERN CNC(=O)c1cc(N)cc(C(=O)OC)c1 ZINC000118735746 371062626 /nfs/dbraw/zinc/06/26/26/371062626.db2.gz QGABRYSAIWGSDM-UHFFFAOYSA-N 0 0 208.217 0.415 10 0 BCAERN CCN(C)C(=O)NC[C@H]1CN(CC)CCO1 ZINC000123953206 371129419 /nfs/dbraw/zinc/12/94/19/371129419.db2.gz ZZPFNYWXWGOFDF-JTQLQIEISA-N 0 0 229.324 0.368 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)NC2CC2)C1 ZINC000123946015 371129766 /nfs/dbraw/zinc/12/97/66/371129766.db2.gz GRWUBQAJQCPCSJ-JTQLQIEISA-N 0 0 227.308 0.169 10 0 BCAERN N=NC1NCCN1c1ccccc1Cl ZINC000028714429 181517239 /nfs/dbraw/zinc/51/72/39/181517239.db2.gz GZRRUXIEKNZYDB-UHFFFAOYSA-N 0 0 210.668 0.979 10 0 BCAERN CN(C)CCS(=O)(=O)c1cccc(N)c1 ZINC000019789051 371189108 /nfs/dbraw/zinc/18/91/08/371189108.db2.gz BYJZKGRIKXOKGX-UHFFFAOYSA-N 0 0 228.317 0.604 10 0 BCAERN COC(=O)[C@@H]1CCCN(Cc2cnns2)C1 ZINC000390354488 371195890 /nfs/dbraw/zinc/19/58/90/371195890.db2.gz QDDISVFRKYHSPV-MRVPVSSYSA-N 0 0 241.316 0.923 10 0 BCAERN NS(=O)(=O)c1cc(Cl)cc(CO)c1 ZINC000216658310 181529819 /nfs/dbraw/zinc/52/98/19/181529819.db2.gz RHHCMCITWIZIGD-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN NS(=O)(=O)c1ccc2c(c1)NCCO2 ZINC000041581202 181531257 /nfs/dbraw/zinc/53/12/57/181531257.db2.gz VMTRQOHQARICQD-UHFFFAOYSA-N 0 0 214.246 0.138 10 0 BCAERN [NH3+][C@@H](CCn1cc(Br)cn1)C(=O)[O-] ZINC000062536222 181546857 /nfs/dbraw/zinc/54/68/57/181546857.db2.gz CSSPPSLGRFUUNN-LURJTMIESA-N 0 0 248.080 0.448 10 0 BCAERN [NH3+][C@@H](Cc1ncccc1Br)C(=O)[O-] ZINC000096895316 181559916 /nfs/dbraw/zinc/55/99/16/181559916.db2.gz FLIIXVMMUOIUAF-LURJTMIESA-N 0 0 245.076 0.799 10 0 BCAERN [NH3+][C@@H]1CCCC[C@@H]1NC(=O)CCC(=O)[O-] ZINC000042430658 181573851 /nfs/dbraw/zinc/57/38/51/181573851.db2.gz KSYWSXKTTMFIGK-SFYZADRCSA-N 0 0 214.265 0.237 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1[C@H]1CCc2ccccc21 ZINC000035874820 181676747 /nfs/dbraw/zinc/67/67/47/181676747.db2.gz DFHJSXVQXBNAIC-JTQLQIEISA-N 0 0 243.266 0.654 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000125619387 371364442 /nfs/dbraw/zinc/36/44/42/371364442.db2.gz PMCSMCWGCSEFAN-WCBMZHEXSA-N 0 0 229.276 0.433 10 0 BCAERN [NH3+][C@H]1Cc2ccc(S(=O)(=O)[O-])cc2C1 ZINC000028398213 181660294 /nfs/dbraw/zinc/66/02/94/181660294.db2.gz NVRZETXANFNFEF-QMMMGPOBSA-N 0 0 213.258 0.359 10 0 in-vivo BCAERN Nc1ccc(-c2nnc3nccnn32)cc1 ZINC000026471522 181697331 /nfs/dbraw/zinc/69/73/31/181697331.db2.gz HWFQVNLWBAQLOU-UHFFFAOYSA-N 0 0 212.216 0.769 10 0 BCAERN Nc1ccc(C(=O)NCc2cc[nH]n2)cc1 ZINC000041013598 181700922 /nfs/dbraw/zinc/70/09/22/181700922.db2.gz VJPOHIHDBWOKPV-UHFFFAOYSA-N 0 0 216.244 0.922 10 0 BCAERN Nc1ccc(C(=O)NCc2ccccc2)nn1 ZINC000050695644 181701670 /nfs/dbraw/zinc/70/16/70/181701670.db2.gz PPKUGIHCADLNCM-UHFFFAOYSA-N 0 0 228.255 0.989 10 0 BCAERN Nc1ccc(Cn2ncccc2=O)cn1 ZINC000061404807 181710755 /nfs/dbraw/zinc/71/07/55/181710755.db2.gz CJVGVVWSRVCFQC-UHFFFAOYSA-N 0 0 202.217 0.269 10 0 BCAERN Nc1ccc(F)cc1CN1CCS(=O)CC1 ZINC000049691313 181711486 /nfs/dbraw/zinc/71/14/86/181711486.db2.gz HNEYNGBJHUSPRC-UHFFFAOYSA-N 0 0 242.319 0.972 10 0 BCAERN Nc1ccc(N(CCO)CCO)c(Cl)c1 ZINC000040694632 181712576 /nfs/dbraw/zinc/71/25/76/181712576.db2.gz AQUZPBABSUBRLS-UHFFFAOYSA-N 0 0 230.695 0.713 10 0 BCAERN Nc1cccc(C(=O)N2CCC(O)CC2)c1O ZINC000091351558 181740287 /nfs/dbraw/zinc/74/02/87/181740287.db2.gz YYGSURPBULPNEA-UHFFFAOYSA-N 0 0 236.271 0.571 10 0 BCAERN Nc1cccc(OCC(=O)N2CCC2)c1 ZINC000038055018 181747596 /nfs/dbraw/zinc/74/75/96/181747596.db2.gz CVORUHDWEVEHMM-UHFFFAOYSA-N 0 0 206.245 0.880 10 0 BCAERN Nc1cccc(Cn2ccc(=O)[nH]c2=O)c1 ZINC000034956720 181745073 /nfs/dbraw/zinc/74/50/73/181745073.db2.gz SGONGECDSWGPCN-UHFFFAOYSA-N 0 0 217.228 0.167 10 0 BCAERN Nc1cccc(NC(=O)[C@H]2COCCO2)c1 ZINC000050226047 181746005 /nfs/dbraw/zinc/74/60/05/181746005.db2.gz VLKWSEVXGQVNRT-SNVBAGLBSA-N 0 0 222.244 0.623 10 0 BCAERN Nc1cnccc1[S@@](=O)C[C@H]1CCOC1 ZINC000050478079 181770453 /nfs/dbraw/zinc/77/04/53/181770453.db2.gz VCMPQBKKBFBELB-VXJOIVPMSA-N 0 0 226.301 0.808 10 0 BCAERN Nc1cnccc1S(=O)(=O)C[C@H]1CCCO1 ZINC000050477669 181770514 /nfs/dbraw/zinc/77/05/14/181770514.db2.gz PAOGTRXGNAAWBC-MRVPVSSYSA-N 0 0 242.300 0.617 10 0 BCAERN Nc1cccc(S(=O)(=O)N2CCCC2)c1O ZINC000090698121 181747970 /nfs/dbraw/zinc/74/79/70/181747970.db2.gz DSIKUUQKMFAMBX-UHFFFAOYSA-N 0 0 242.300 0.759 10 0 BCAERN Nc1ccccc1C1N=NC(=S)N1N ZINC000039618385 181751488 /nfs/dbraw/zinc/75/14/88/181751488.db2.gz DBVIKMFYADYFLE-UHFFFAOYSA-N 0 0 207.262 0.530 10 0 BCAERN Nc1ccccc1SC[C@@H]([NH3+])C(=O)[O-] ZINC000001768913 181758170 /nfs/dbraw/zinc/75/81/70/181758170.db2.gz MYHSTGDTIRTLEG-SSDOTTSWSA-N 0 0 212.274 0.773 10 0 BCAERN Nc1cnccc1[S@](=O)Cc1ncccn1 ZINC000054462255 181771184 /nfs/dbraw/zinc/77/11/84/181771184.db2.gz CDKBSAOHBKAFDL-INIZCTEOSA-N 0 0 234.284 0.762 10 0 BCAERN O=C([O-])CC1(Nc2ccccc2)C[NH2+]C1 ZINC000225757038 371575001 /nfs/dbraw/zinc/57/50/01/371575001.db2.gz ISRQKPADNHGDTK-UHFFFAOYSA-N 0 0 206.245 0.915 10 0 BCAERN Nc1nc(-c2nc(-c3ccc(O)cc3)no2)n[nH]1 ZINC000055169892 181777625 /nfs/dbraw/zinc/77/76/25/181777625.db2.gz DZXLTBVSNZBDHB-UHFFFAOYSA-N 0 0 244.214 0.810 10 0 BCAERN Nc1n[nH]c(C(=O)NC[C@@H]2Cc3ccccc32)n1 ZINC000055166574 181779843 /nfs/dbraw/zinc/77/98/43/181779843.db2.gz WUQUNUWRHVLYTF-QMMMGPOBSA-N 0 0 243.270 0.457 10 0 BCAERN O=C([O-])[C@]1(Cc2nccs2)CCC[NH2+]1 ZINC000215711961 371619506 /nfs/dbraw/zinc/61/95/06/371619506.db2.gz LRAJANJXELEAQH-SECBINFHSA-N 0 0 212.274 0.892 10 0 BCAERN CC[C@H](C)[C@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000226418247 371664620 /nfs/dbraw/zinc/66/46/20/371664620.db2.gz RHWPCTABSKYGQI-DJLDLDEBSA-N 0 0 205.323 0.808 10 0 BCAERN CC[C@@H]1CN=C(N[C@H](C)C(=O)NC)S1 ZINC000230003242 371632298 /nfs/dbraw/zinc/63/22/98/371632298.db2.gz GYQLFZLZBNSKBF-RNFRBKRXSA-N 0 0 215.322 0.592 10 0 BCAERN CC(C)[C@@H]1CN=C(N[C@H](C)C(N)=O)S1 ZINC000230001813 371632510 /nfs/dbraw/zinc/63/25/10/371632510.db2.gz BMSSMEVKADNZKD-RQJHMYQMSA-N 0 0 215.322 0.577 10 0 BCAERN Nc1nc2c(ncn2[C@@H]2CC[C@H](CO)C2)c(=O)[nH]1 ZINC000000002555 181792024 /nfs/dbraw/zinc/79/20/24/181792024.db2.gz PMPFSQREEWMOPZ-NKWVEPMBSA-N 0 0 249.274 0.035 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)CCO)[C@@H](C)C1 ZINC000226658072 371718283 /nfs/dbraw/zinc/71/82/83/371718283.db2.gz YKIAJURYPANBBB-BDAKNGLRSA-N 0 0 221.322 0.429 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@H]1CCO ZINC000216223009 371722785 /nfs/dbraw/zinc/72/27/85/371722785.db2.gz ICOKDCOTCPXTSN-VIFPVBQESA-N 0 0 221.322 0.573 10 0 BCAERN CC[C@H](CO)N1CCCCS1(=O)=O ZINC000162631878 371734152 /nfs/dbraw/zinc/73/41/52/371734152.db2.gz PAAKYHMEGAISIH-MRVPVSSYSA-N 0 0 207.295 0.183 10 0 BCAERN Cc1nsc(NC(=O)[C@@H](C)C(N)=S)n1 ZINC000131820362 371686116 /nfs/dbraw/zinc/68/61/16/371686116.db2.gz KNZHXHGXRFYNMZ-VKHMYHEASA-N 0 0 230.318 0.707 10 0 BCAERN Nc1nc2[nH]c(Cc3ccsc3)nc2c(=O)[nH]1 ZINC000027751733 181790828 /nfs/dbraw/zinc/79/08/28/181790828.db2.gz NSMPJAYXYKAEJY-UHFFFAOYSA-N 0 0 247.283 0.881 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCC(N)=S ZINC000226584736 371701487 /nfs/dbraw/zinc/70/14/87/371701487.db2.gz KZKUECCMJLSWDR-NKWVEPMBSA-N 0 0 200.307 0.825 10 0 BCAERN Nc1ncnc2c1ncn2[C@@H]1C=C(CO)CC1 ZINC000005941080 181809314 /nfs/dbraw/zinc/80/93/14/181809314.db2.gz FDCXPHPIHUINLL-QMMMGPOBSA-N 0 0 231.259 0.662 10 0 BCAERN C[C@@H](NO)c1ccc(S(N)(=O)=O)cc1 ZINC000132050969 371748498 /nfs/dbraw/zinc/74/84/98/371748498.db2.gz VNFCUKMRRNEJJK-ZCFIWIBFSA-N 0 0 216.262 0.374 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](NO)C1 ZINC000132077144 371750241 /nfs/dbraw/zinc/75/02/41/371750241.db2.gz ZKZKNMQZKKTGHO-SSDOTTSWSA-N 0 0 202.254 0.975 10 0 BCAERN Nc1ncccc1C(=O)Nc1ncc[nH]1 ZINC000082457984 181801380 /nfs/dbraw/zinc/80/13/80/181801380.db2.gz RFFCNWUEEPFWHF-UHFFFAOYSA-N 0 0 203.205 0.061 10 0 BCAERN Nc1ncccc1C(=O)N1CCC[C@H]1CO ZINC000050709268 181801991 /nfs/dbraw/zinc/80/19/91/181801991.db2.gz FHDWRFMHDGSIEC-QMMMGPOBSA-N 0 0 221.260 0.261 10 0 BCAERN Nc1ncccc1Cn1ccc(=O)cc1 ZINC000061628540 181803688 /nfs/dbraw/zinc/80/36/88/181803688.db2.gz OFJFRTKLSPPMQF-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]2CCC[C@@H]21 ZINC000227172090 371796264 /nfs/dbraw/zinc/79/62/64/371796264.db2.gz GFUKBHRLMHQHKV-YUMQZZPRSA-N 0 0 204.295 0.454 10 0 BCAERN Cn1c(S[C@H]2CCCC2=O)n[nH]c1=O ZINC000057440075 371833800 /nfs/dbraw/zinc/83/38/00/371833800.db2.gz BQINXXZYKPGWAR-LURJTMIESA-N 0 0 213.262 0.322 10 0 BCAERN Cn1c(S[C@@H]2CCCC2=O)n[nH]c1=O ZINC000057440072 371833845 /nfs/dbraw/zinc/83/38/45/371833845.db2.gz BQINXXZYKPGWAR-ZCFIWIBFSA-N 0 0 213.262 0.322 10 0 BCAERN CC(C)[C@@H]1CNCC[C@@H](C)S1(=O)=O ZINC000132402645 371809742 /nfs/dbraw/zinc/80/97/42/371809742.db2.gz DHRVPXVVEPLKIB-BDAKNGLRSA-N 0 0 205.323 0.808 10 0 BCAERN CC(C)[C@H]1CNC[C@H](C)CS1(=O)=O ZINC000132399935 371810100 /nfs/dbraw/zinc/81/01/00/371810100.db2.gz HMNYUPULRATHDT-DTWKUNHWSA-N 0 0 205.323 0.665 10 0 BCAERN CC[C@H]1CS(=O)(=O)[C@@H](C(C)C)CN1 ZINC000132405387 371816250 /nfs/dbraw/zinc/81/62/50/371816250.db2.gz IIGJVFSRXWWJCI-DTWKUNHWSA-N 0 0 205.323 0.808 10 0 BCAERN O=S1(=O)CCNc2cc(Cl)cnc21 ZINC000162917069 371884850 /nfs/dbraw/zinc/88/48/50/371884850.db2.gz DAUPBHUUTUZQQM-UHFFFAOYSA-N 0 0 218.665 0.934 10 0 BCAERN CNc1cnc(C(=O)N[C@@H]2C[C@@H]2C)cn1 ZINC000230103869 371849199 /nfs/dbraw/zinc/84/91/99/371849199.db2.gz XBSKOAIQYCESAQ-NKWVEPMBSA-N 0 0 206.249 0.657 10 0 BCAERN Nn1c(=O)oc2ccc(Cl)cc2c1=O ZINC000009691653 181821811 /nfs/dbraw/zinc/82/18/11/181821811.db2.gz RKXCSTHKAMUUQC-UHFFFAOYSA-N 0 0 212.592 0.322 10 0 BCAERN CNc1cnc(C(=O)N[C@@H]2CCO[C@@H]2C)cn1 ZINC000230113088 371853878 /nfs/dbraw/zinc/85/38/78/371853878.db2.gz ITQCOSBVRVJFRH-HTQZYQBOSA-N 0 0 236.275 0.426 10 0 BCAERN NC(=O)[C@@H]1CCN(c2ccnc(Cl)n2)C1 ZINC000230147209 371861293 /nfs/dbraw/zinc/86/12/93/371861293.db2.gz HCVPSBRRGTWORR-ZCFIWIBFSA-N 0 0 226.667 0.442 10 0 BCAERN CN1CC[C@@H](NC2=NCCCS2)C1=O ZINC000230219454 371873096 /nfs/dbraw/zinc/87/30/96/371873096.db2.gz VMFBLZBIHIYVEE-SSDOTTSWSA-N 0 0 213.306 0.300 10 0 BCAERN C[C@@H]1CN(c2nc(N)ns2)[C@@H](C)CO1 ZINC000227348760 371840120 /nfs/dbraw/zinc/84/01/20/371840120.db2.gz NCJRAMZPQQZRTP-NTSWFWBYSA-N 0 0 214.294 0.734 10 0 BCAERN C[C@@H](CO)Sc1nc(N)ncc1F ZINC000162930853 371887559 /nfs/dbraw/zinc/88/75/59/371887559.db2.gz WKUISLBRKFZLPE-BYPYZUCNSA-N 0 0 203.242 0.671 10 0 BCAERN CC(=O)CC(=O)N1CCC[C@@](C)(O)CC1 ZINC000230351717 371897197 /nfs/dbraw/zinc/89/71/97/371897197.db2.gz DVIPQAUUCAJKLW-LLVKDONJSA-N 0 0 213.277 0.729 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccnc(F)c1 ZINC000227639639 371911371 /nfs/dbraw/zinc/91/13/71/371911371.db2.gz VYCQJNGPIPJGFU-QMMMGPOBSA-N 0 0 209.224 0.675 10 0 BCAERN O=C(CNc1ccnc(F)c1)NC1CC1 ZINC000227640808 371913055 /nfs/dbraw/zinc/91/30/55/371913055.db2.gz QUJLCBVGIUFYFQ-UHFFFAOYSA-N 0 0 209.224 0.911 10 0 BCAERN CO[N-]C(=O)C[N@@H+]1CCS[C@H](C)C1 ZINC000306147903 371991464 /nfs/dbraw/zinc/99/14/64/371991464.db2.gz ADIRTKZQQXXPAN-SSDOTTSWSA-N 0 0 204.295 0.101 10 0 BCAERN NN[C@H](c1cscn1)c1c[nH]nc1N ZINC000306176420 371995522 /nfs/dbraw/zinc/99/55/22/371995522.db2.gz NVWPIBJEIVUEMM-LURJTMIESA-N 0 0 210.266 0.001 10 0 BCAERN C[C@@H](O)c1ccccc1NS(N)(=O)=O ZINC000163211997 371953233 /nfs/dbraw/zinc/95/32/33/371953233.db2.gz CQOUQLIUMIQWRU-ZCFIWIBFSA-N 0 0 216.262 0.355 10 0 BCAERN Nc1cnc(Cn2cc(Cl)cn2)cn1 ZINC000231304580 372015639 /nfs/dbraw/zinc/01/56/39/372015639.db2.gz SAAJSVSWXLGAEK-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN O=C1NC(=S)NC12CCSCC2 ZINC000133280376 372016922 /nfs/dbraw/zinc/01/69/22/372016922.db2.gz HNERFJYZRKKCFA-UHFFFAOYSA-N 0 0 202.304 0.668 10 0 BCAERN C[C@@H]1CC[C@@H]1NC(=O)[C@@H]1CSCN1 ZINC000306542429 372031577 /nfs/dbraw/zinc/03/15/77/372031577.db2.gz YVFYWOXTQCFORJ-CSMHCCOUSA-N 0 0 200.307 0.564 10 0 BCAERN COC(=O)c1cc(N)ncc1N1CCC1 ZINC000306537843 372032671 /nfs/dbraw/zinc/03/26/71/372032671.db2.gz JBSNCKSLBBFNBV-UHFFFAOYSA-N 0 0 207.233 0.661 10 0 BCAERN CC1(C)CSC[C@]2(C1)NC(=N)NC2=O ZINC000133406050 372042271 /nfs/dbraw/zinc/04/22/71/372042271.db2.gz HRWDPBFFJLGKQF-VIFPVBQESA-N 0 0 213.306 0.333 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](O)CN1Cc1ccsc1 ZINC000163732126 372044121 /nfs/dbraw/zinc/04/41/21/372044121.db2.gz RWORNOUDAMZMIF-RKDXNWHRSA-N 0 0 227.285 0.768 10 0 BCAERN Cc1ncc([C@@H](O)CC2OCCO2)n1C ZINC000306725698 372061470 /nfs/dbraw/zinc/06/14/70/372061470.db2.gz KVSHASMNUHTERC-VIFPVBQESA-N 0 0 212.249 0.525 10 0 BCAERN C[C@H]1CCSC(NCC(=O)N(C)C)=N1 ZINC000133491239 372061569 /nfs/dbraw/zinc/06/15/69/372061569.db2.gz BXLJXTFRMGQURW-ZETCQYMHSA-N 0 0 215.322 0.546 10 0 BCAERN Cn1ncc(C(=O)Cc2csc(N)n2)n1 ZINC000306658957 372051882 /nfs/dbraw/zinc/05/18/82/372051882.db2.gz JBINNOKQAULZJW-UHFFFAOYSA-N 0 0 223.261 0.279 10 0 BCAERN CC(C)N1C(=S)NNC1=C1C=NN=N1 ZINC000228205389 372004005 /nfs/dbraw/zinc/00/40/05/372004005.db2.gz MZFVLUUZIRBRHO-UHFFFAOYSA-N 0 0 210.266 0.933 10 0 BCAERN C[C@@H]1CSC[C@@]12N[C@H](C(=O)[O-])CS2 ZINC000306292314 372008114 /nfs/dbraw/zinc/00/81/14/372008114.db2.gz SFCGYQOXAZWYGO-CHKWXVPMSA-N 0 0 219.331 0.855 10 0 BCAERN C[C@H]1CC[NH2+]C[C@H]1CNC(=O)C(F)(F)F ZINC000307378514 372117390 /nfs/dbraw/zinc/11/73/90/372117390.db2.gz XWIOXPPYHONIAR-BQBZGAKWSA-N 0 0 224.226 0.911 10 0 BCAERN CC(=O)CC(=O)N[C@@H]1CC12CCOCC2 ZINC000306743777 372064560 /nfs/dbraw/zinc/06/45/60/372064560.db2.gz HLKXRGFUUWGOLI-SECBINFHSA-N 0 0 211.261 0.651 10 0 BCAERN O=C(NC1CC1)N1CCSC[C@H]1CO ZINC000306881008 372074957 /nfs/dbraw/zinc/07/49/57/372074957.db2.gz LKCKAHFSLKSVBI-MRVPVSSYSA-N 0 0 216.306 0.268 10 0 BCAERN CN(c1cc(Cl)nc(N)n1)C(C)(C)CO ZINC000133565276 372075064 /nfs/dbraw/zinc/07/50/64/372075064.db2.gz CWSZXAXAWCJEJA-UHFFFAOYSA-N 0 0 230.699 0.919 10 0 BCAERN CCN=C1NC(=O)[C@H](c2ccsc2)N1 ZINC000133611119 372082150 /nfs/dbraw/zinc/08/21/50/372082150.db2.gz MFDTZZOSNCARCK-ZETCQYMHSA-N 0 0 209.274 0.885 10 0 BCAERN C[C@@H]1C[C@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307115854 372087492 /nfs/dbraw/zinc/08/74/92/372087492.db2.gz WUNBZSLGQFVDBA-RFZPGFLSSA-N 0 0 201.251 0.181 10 0 BCAERN C[C@H]1C[C@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307115853 372088083 /nfs/dbraw/zinc/08/80/83/372088083.db2.gz WUNBZSLGQFVDBA-CRCLSJGQSA-N 0 0 201.251 0.181 10 0 BCAERN O=C1NC(NC2CC2)=N[C@]12CCSC2 ZINC000133713101 372089725 /nfs/dbraw/zinc/08/97/25/372089725.db2.gz YLUZDOORMKJBQI-VIFPVBQESA-N 0 0 211.290 0.100 10 0 BCAERN C/C(=C\Cl)CN1CCC(=O)NCC1=O ZINC000232016521 372089832 /nfs/dbraw/zinc/08/98/32/372089832.db2.gz VXYJNYFKYYZROC-QPJJXVBHSA-N 0 0 216.668 0.478 10 0 BCAERN O=[S@](c1ccccc1)N1C[C@@H](O)CO1 ZINC000307183175 372094434 /nfs/dbraw/zinc/09/44/34/372094434.db2.gz XCXDWZYDWRLXAW-XLKFXECMSA-N 0 0 213.258 0.317 10 0 BCAERN CC1(n2c(=O)cc(Cl)[nH]c2=O)CC1 ZINC000228955387 372095102 /nfs/dbraw/zinc/09/51/02/372095102.db2.gz YYHRRIXANZZVIO-UHFFFAOYSA-N 0 0 200.625 0.699 10 0 BCAERN Cn1cnnc1C(=O)CN1CCCCC1 ZINC000307218333 372097715 /nfs/dbraw/zinc/09/77/15/372097715.db2.gz CSNJKKGMRVZHCT-UHFFFAOYSA-N 0 0 208.265 0.484 10 0 BCAERN Cc1cc[nH+]c(N[C@H](C)CO)c1C(=O)[O-] ZINC000133725461 372097744 /nfs/dbraw/zinc/09/77/44/372097744.db2.gz IPLDVYHIWDCWPW-SSDOTTSWSA-N 0 0 210.233 0.881 10 0 BCAERN CN(C)Cc1c(F)cccc1S(N)(=O)=O ZINC000133940313 372135972 /nfs/dbraw/zinc/13/59/72/372135972.db2.gz KFOOWVUDXWRTSA-UHFFFAOYSA-N 0 0 232.280 0.535 10 0 BCAERN CC1(C(=O)N[C@H]2CC[S@@](=O)C2)CC1 ZINC000307701180 372139640 /nfs/dbraw/zinc/13/96/40/372139640.db2.gz RFTHYKMSQLWMOI-WPPNPWJKSA-N 0 0 201.291 0.424 10 0 BCAERN Cc1cccc(NNS(N)(=O)=O)c1 ZINC000307722627 372142655 /nfs/dbraw/zinc/14/26/55/372142655.db2.gz SPMKYHGVEFONGD-UHFFFAOYSA-N 0 0 201.251 0.115 10 0 BCAERN Cn1ccnc1N1CCCC2(C1)OCCO2 ZINC000134216287 372180883 /nfs/dbraw/zinc/18/08/83/372180883.db2.gz PFJCEUGOHUCSKE-UHFFFAOYSA-N 0 0 223.276 0.763 10 0 BCAERN C[C@H]1CCCN(CCC(N)=S)C1=O ZINC000134069748 372154683 /nfs/dbraw/zinc/15/46/83/372154683.db2.gz AXDVVOCDWZBIAO-ZETCQYMHSA-N 0 0 200.307 0.921 10 0 BCAERN C[C@H]([C@@H](O)C1CCOCC1)S(C)(=O)=O ZINC000229506743 372159571 /nfs/dbraw/zinc/15/95/71/372159571.db2.gz OIOKAVNIWPNFMX-VXNVDRBHSA-N 0 0 222.306 0.207 10 0 BCAERN O=C1CCCN(C[C@H](O)C(F)(F)F)C1 ZINC000134120004 372162481 /nfs/dbraw/zinc/16/24/81/372162481.db2.gz NFKGGEYHJUIFKX-ZETCQYMHSA-N 0 0 211.183 0.575 10 0 BCAERN O=S1(=O)CC[C@H](CO)c2ccccc21 ZINC000134124943 372162603 /nfs/dbraw/zinc/16/26/03/372162603.db2.gz RBKTXRCGOITJHP-MRVPVSSYSA-N 0 0 212.270 0.940 10 0 BCAERN Cn1ccnc1[C@H](NN)c1cscn1 ZINC000229647314 372177464 /nfs/dbraw/zinc/17/74/64/372177464.db2.gz ISNJLBGEBICLGK-SSDOTTSWSA-N 0 0 209.278 0.429 10 0 BCAERN COC(=O)/C=C1/CCC[C@@H]1S(C)(=O)=O ZINC000133893118 372126865 /nfs/dbraw/zinc/12/68/65/372126865.db2.gz LUSIMJKMOZHNFO-UAPHAKCISA-N 0 0 218.274 0.683 10 0 BCAERN COCc1cc(F)ccc1S(N)(=O)=O ZINC000133893042 372127175 /nfs/dbraw/zinc/12/71/75/372127175.db2.gz WEUCFWVRIFCEOM-UHFFFAOYSA-N 0 0 219.237 0.620 10 0 BCAERN CCOCCOCC(=O)N[C@H]1C[C@@H]1C ZINC000171044990 372274202 /nfs/dbraw/zinc/27/42/02/372274202.db2.gz STFFJRCJMLCOHO-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN O=C(CCn1cccn1)N1CCCC[C@H]1CO ZINC000036792549 181947779 /nfs/dbraw/zinc/94/77/79/181947779.db2.gz SRVWPPNNDDPZQR-NSHDSACASA-N 0 0 237.303 0.647 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N[C@H]1CCCC[C@H]1O ZINC000631959124 372704668 /nfs/dbraw/zinc/70/46/68/372704668.db2.gz MEPUGVSRKSCKED-GARJFASQSA-N 0 0 242.319 0.321 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)C1CSC1 ZINC000631958781 372704859 /nfs/dbraw/zinc/70/48/59/372704859.db2.gz CYHMBLKTTPYLLR-BDAKNGLRSA-N 0 0 215.318 0.769 10 0 BCAERN O=C(CCn1ccnn1)Nc1ccc(=O)[nH]c1 ZINC000310136043 181952780 /nfs/dbraw/zinc/95/27/80/181952780.db2.gz IZPDAJLWGZUNSW-UHFFFAOYSA-N 0 0 233.231 0.408 10 0 BCAERN O=C1NCCn2cc(Br)cc21 ZINC000141053676 372859559 /nfs/dbraw/zinc/85/95/59/372859559.db2.gz UIOJOBWZDXFHKG-UHFFFAOYSA-N 0 0 215.050 0.994 10 0 BCAERN COCCN1CCN(C(=O)CSC)C[C@@H]1C ZINC000172225114 372911555 /nfs/dbraw/zinc/91/15/55/372911555.db2.gz LOHMJSQEZMGLOZ-JTQLQIEISA-N 0 0 246.376 0.529 10 0 BCAERN O=C(C[C@H]1C=CS(=O)(=O)C1)N1CCCCC1 ZINC000005517218 182026049 /nfs/dbraw/zinc/02/60/49/182026049.db2.gz QAXSRNZYQDGSPX-SNVBAGLBSA-N 0 0 243.328 0.947 10 0 BCAERN O=C(Cc1ccc[nH]1)NC[C@H]1CCCO1 ZINC000074701065 182039339 /nfs/dbraw/zinc/03/93/39/182039339.db2.gz DPYUBJZTPROWGE-SNVBAGLBSA-N 0 0 208.261 0.852 10 0 BCAERN O=C(Cc1ccccn1)NCc1cn[nH]c1 ZINC000038007009 182046319 /nfs/dbraw/zinc/04/63/19/182046319.db2.gz JPVDZYHNTGZKKF-UHFFFAOYSA-N 0 0 216.244 0.664 10 0 BCAERN NNc1nc(-c2cccnc2)cc(=O)[nH]1 ZINC000039633041 373013453 /nfs/dbraw/zinc/01/34/53/373013453.db2.gz OXWAZGBAKXJRTN-UHFFFAOYSA-N 0 0 203.205 0.118 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1S(=O)(=O)C1(C)CC1 ZINC000632623498 373039437 /nfs/dbraw/zinc/03/94/37/373039437.db2.gz MNVLTLJHRBLPQU-RKDXNWHRSA-N 0 0 233.333 0.714 10 0 BCAERN O=C(Cc1nnc(-c2cccnc2)[nH]1)NC1CC1 ZINC000032607510 182060922 /nfs/dbraw/zinc/06/09/22/182060922.db2.gz ZOKXGFNMAICFOQ-UHFFFAOYSA-N 0 0 243.270 0.688 10 0 BCAERN O=C(Cc1nc(CO)cs1)N1CCCC1 ZINC000040542793 182061194 /nfs/dbraw/zinc/06/11/94/182061194.db2.gz RDPGTUHBGKUQDI-UHFFFAOYSA-N 0 0 226.301 0.800 10 0 BCAERN O=c1[nH]c(=S)[nH]cc1Cc1cncnc1 ZINC000141881180 373057149 /nfs/dbraw/zinc/05/71/49/373057149.db2.gz ZEGHFKQXAUPDFI-UHFFFAOYSA-N 0 0 220.257 0.813 10 0 BCAERN O=C(CN1C(=O)CCCCC1=O)C1CC1 ZINC000068899652 373087448 /nfs/dbraw/zinc/08/74/48/373087448.db2.gz BGMPVJCQQRDANN-UHFFFAOYSA-N 0 0 209.245 0.895 10 0 BCAERN O=C(CN1CN=NC1=O)N1CC[C@@H]2CCC[C@@H]21 ZINC000333555322 182072680 /nfs/dbraw/zinc/07/26/80/182072680.db2.gz QRFGQHWDELWHOO-IUCAKERBSA-N 0 0 236.275 0.385 10 0 BCAERN C[C@@H]1C[C@@H](CO)CCN1S(=O)(=O)C1(C)CC1 ZINC000632790824 373143569 /nfs/dbraw/zinc/14/35/69/373143569.db2.gz LHNVZDHBOWASKX-ZJUUUORDSA-N 0 0 247.360 0.962 10 0 BCAERN [NH3+][C@@H]1C[C@H](S(=O)(=O)[O-])[C@@H]2CCCC[C@H]2[C@@H]1O ZINC000245224571 373196834 /nfs/dbraw/zinc/19/68/34/373196834.db2.gz YXCMEZXASDZXGG-VFCFLDTKSA-N 0 0 249.332 0.141 10 0 BCAERN Cc1ncsc1C(=O)N[C@@H](C)C(N)=S ZINC000040351463 373198811 /nfs/dbraw/zinc/19/88/11/373198811.db2.gz SGJGGXYZRBWKRU-YFKPBYRVSA-N 0 0 229.330 0.856 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@H](C)O[C@@H]1C)C(N)=O ZINC000633157805 373315306 /nfs/dbraw/zinc/31/53/06/373315306.db2.gz XABMZZVSBHKVDL-KDXUFGMBSA-N 0 0 228.292 0.180 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H](C)O[C@H]1C)C(N)=O ZINC000633157807 373315708 /nfs/dbraw/zinc/31/57/08/373315708.db2.gz XABMZZVSBHKVDL-XAVMHZPKSA-N 0 0 228.292 0.180 10 0 BCAERN C[C@@H]1CCC[C@H](C)N(S(N)(=O)=O)C1 ZINC000173360294 373402597 /nfs/dbraw/zinc/40/25/97/373402597.db2.gz HPTHKQPDTUAPJO-SFYZADRCSA-N 0 0 206.311 0.700 10 0 BCAERN O=C(NC1Cc2ccccc2C1)[C@@H]1COCCN1 ZINC000236401820 182119666 /nfs/dbraw/zinc/11/96/66/182119666.db2.gz ZDEFQZCJGAORLL-ZDUSSCGKSA-N 0 0 246.310 0.258 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000633292426 373454757 /nfs/dbraw/zinc/45/47/57/373454757.db2.gz DZZCJRZEVVYLAP-MIMYLULJSA-N 0 0 242.319 0.273 10 0 BCAERN N[C@@](C(=O)[O-])([C@@H]1CCCC[NH2+]1)C(F)(F)F ZINC000069548589 373454761 /nfs/dbraw/zinc/45/47/61/373454761.db2.gz DIJSVONTYUGKSS-CAHLUQPWSA-N 0 0 226.198 0.473 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)C1CSC1 ZINC000633293310 373456474 /nfs/dbraw/zinc/45/64/74/373456474.db2.gz YRSPEUDGIDOBQI-CBAPKCEASA-N 0 0 215.318 0.721 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@H]1CC(=O)OC ZINC000178761306 205642901 /nfs/dbraw/zinc/64/29/01/205642901.db2.gz ATNZAUGJHNPJHB-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000633365077 373498962 /nfs/dbraw/zinc/49/89/62/373498962.db2.gz MAMVHVZOASBGDI-IEBDPFPHSA-N 0 0 242.319 0.130 10 0 BCAERN O=C(NCC1CCC1)N[C@H]1CCc2ncnn2C1 ZINC000171868285 182143944 /nfs/dbraw/zinc/14/39/44/182143944.db2.gz PRWPBWLPUTZQLB-JTQLQIEISA-N 0 0 249.318 0.692 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCCOCCO)O1 ZINC000180367835 205661417 /nfs/dbraw/zinc/66/14/17/205661417.db2.gz FMMYNMDVSLCONG-UWVGGRQHSA-N 0 0 231.292 0.069 10 0 BCAERN O=C(C1CSC1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000633450923 373556980 /nfs/dbraw/zinc/55/69/80/373556980.db2.gz QLAVUPBNPCRPLF-QXEWZRGKSA-N 0 0 241.356 0.969 10 0 BCAERN Nc1c(Cl)cnn1Cc1ccncn1 ZINC000069638050 373563940 /nfs/dbraw/zinc/56/39/40/373563940.db2.gz HURCUMYCGSBWSI-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN O=C(c1ccc(Cl)nc1)N1CCNC1=O ZINC000040690713 373601888 /nfs/dbraw/zinc/60/18/88/373601888.db2.gz MPLMVOILXMYHOT-UHFFFAOYSA-N 0 0 225.635 0.900 10 0 BCAERN O=C(N[C@@H]1CCCC12CC2)[C@H]1CNC(=O)C1 ZINC000633767921 373733865 /nfs/dbraw/zinc/73/38/65/373733865.db2.gz FSCLEDUIJFGCBB-RKDXNWHRSA-N 0 0 222.288 0.571 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871086 373829949 /nfs/dbraw/zinc/82/99/49/373829949.db2.gz QMPDGFIXGJOYQF-LMLFDSFASA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1C[C@@H](CO)C1 ZINC000633834667 373791458 /nfs/dbraw/zinc/79/14/58/373791458.db2.gz HGKJGMJXMLBKNV-IMSYWVGJSA-N 0 0 213.277 0.299 10 0 BCAERN Nc1cc(N)n(-c2ccc(Cl)nn2)n1 ZINC000040907121 373880059 /nfs/dbraw/zinc/88/00/59/373880059.db2.gz QDASBMPJMZURBL-UHFFFAOYSA-N 0 0 210.628 0.480 10 0 BCAERN CC(=O)CCC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000633927876 373851102 /nfs/dbraw/zinc/85/11/02/373851102.db2.gz IRYBFZXHHIWLSA-LLVKDONJSA-N 0 0 242.319 0.145 10 0 BCAERN CC[C@@]1(C)C[C@](O)(C(=O)OC)CCO1 ZINC000069898247 373973923 /nfs/dbraw/zinc/97/39/23/373973923.db2.gz JFMOIFULJAZGCA-UWVGGRQHSA-N 0 0 202.250 0.870 10 0 BCAERN O=C(NCCc1c[nH]cn1)c1ccc[nH]1 ZINC000078740182 182212509 /nfs/dbraw/zinc/21/25/09/182212509.db2.gz NSZWQBDUGYRRBH-UHFFFAOYSA-N 0 0 204.233 0.710 10 0 BCAERN O=C(NC[C@@H](O)C1CCC1)N1CCSCC1 ZINC000333668444 182220232 /nfs/dbraw/zinc/22/02/32/182220232.db2.gz IKJFQUDWGIVTDJ-SNVBAGLBSA-N 0 0 244.360 0.906 10 0 BCAERN Cc1nc(S(=O)(=O)NC2CCC2)c[nH]1 ZINC000069950079 374101082 /nfs/dbraw/zinc/10/10/82/374101082.db2.gz MJZGTAKIVBRDGF-UHFFFAOYSA-N 0 0 215.278 0.549 10 0 BCAERN CONS(=O)(=O)N(C)Cc1ccccc1 ZINC000070283704 374136701 /nfs/dbraw/zinc/13/67/01/374136701.db2.gz USRJAGYPZQVTQI-UHFFFAOYSA-N 0 0 230.289 0.514 10 0 BCAERN CC[C@H](NC(=S)NN)c1nccs1 ZINC000070734149 374183701 /nfs/dbraw/zinc/18/37/01/374183701.db2.gz IJYNWDGITOJVMR-YFKPBYRVSA-N 0 0 216.335 0.932 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1cn[nH]c1 ZINC000082992558 182238195 /nfs/dbraw/zinc/23/81/95/182238195.db2.gz NQTAPAHYHGBVOS-PSASIEDQSA-N 0 0 223.276 0.691 10 0 BCAERN C[NH+](C)[C@]1(CC(=O)[O-])CN2CCC1CC2 ZINC000070822460 374193949 /nfs/dbraw/zinc/19/39/49/374193949.db2.gz HERHGKKYRYAWNZ-LLVKDONJSA-N 0 0 212.293 0.487 10 0 BCAERN O=C(NC[C@H]1CCc2nccn2C1)[C@@H]1CCCO1 ZINC000276312759 182245708 /nfs/dbraw/zinc/24/57/08/182245708.db2.gz OPZNKJQZCPLXLT-MNOVXSKESA-N 0 0 249.314 0.741 10 0 BCAERN Cn1ccnc1CNC(=O)n1ccnc1 ZINC000070854065 374206263 /nfs/dbraw/zinc/20/62/63/374206263.db2.gz GAGDWAVJIPZUTD-UHFFFAOYSA-N 0 0 205.221 0.375 10 0 BCAERN O=C(NC[C@H]1Cn2ccnc2CO1)c1ccno1 ZINC000096296239 182247867 /nfs/dbraw/zinc/24/78/67/182247867.db2.gz KVDLOYCJDLRGOP-QMMMGPOBSA-N 0 0 248.242 0.200 10 0 BCAERN Nc1n[nH]c(=S)n1Cc1ccccn1 ZINC000070881217 374221329 /nfs/dbraw/zinc/22/13/29/374221329.db2.gz RNSPTGAQYOGSCV-UHFFFAOYSA-N 0 0 207.262 0.966 10 0 BCAERN CC[C@]1(C)CSC(NCC(N)=O)=N1 ZINC000070890091 374224241 /nfs/dbraw/zinc/22/42/41/374224241.db2.gz ABDQIZUHBRYZCX-MRVPVSSYSA-N 0 0 201.295 0.333 10 0 BCAERN CN[C@@H](C)c1csc(NC(N)=O)n1 ZINC000070885591 374224471 /nfs/dbraw/zinc/22/44/71/374224471.db2.gz GORDNPMRGASNHC-BYPYZUCNSA-N 0 0 200.267 0.914 10 0 BCAERN CCCCOC[C@H](O)Cn1nnnc1C ZINC000193413149 205984589 /nfs/dbraw/zinc/98/45/89/205984589.db2.gz KRWGAMZEDMVBET-SECBINFHSA-N 0 0 214.269 0.159 10 0 BCAERN O=C(NCc1cn[nH]c1)c1ccc(CO)cc1 ZINC000038006824 182270934 /nfs/dbraw/zinc/27/09/34/182270934.db2.gz AZBMAAVWSJLGLL-UHFFFAOYSA-N 0 0 231.255 0.832 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1ccncn1 ZINC000275113783 182292206 /nfs/dbraw/zinc/29/22/06/182292206.db2.gz GXAMYTXMIJXZSU-NXEZZACHSA-N 0 0 235.287 0.758 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccon1 ZINC000052002566 182293639 /nfs/dbraw/zinc/29/36/39/182293639.db2.gz YRTHGWHOQLZSRI-APPZFPTMSA-N 0 0 210.233 0.708 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)C1CC1 ZINC000177609823 182302088 /nfs/dbraw/zinc/30/20/88/182302088.db2.gz MYGNSFPGFOOCSZ-MRVPVSSYSA-N 0 0 206.249 0.639 10 0 BCAERN C[C@H](NC(=O)N[C@@H]1CCOC1)[C@@H]1CCCO1 ZINC000159334000 206090675 /nfs/dbraw/zinc/09/06/75/206090675.db2.gz GIWQFBNIZFIKRA-AEJSXWLSSA-N 0 0 228.292 0.642 10 0 BCAERN O=C(N[C@@H]1COc2ccccc21)N1CC(CO)C1 ZINC000187935940 182315001 /nfs/dbraw/zinc/31/50/01/182315001.db2.gz NJAOYXYSJYJRTM-LLVKDONJSA-N 0 0 248.282 0.754 10 0 BCAERN O=C(N[C@H]1C=CS(=O)(=O)C1)N1CCCCC1 ZINC000135275921 182326558 /nfs/dbraw/zinc/32/65/58/182326558.db2.gz MZMNYJQCISYCSG-VIFPVBQESA-N 0 0 244.316 0.493 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1O)c1cncs1 ZINC000269534231 182332630 /nfs/dbraw/zinc/33/26/30/182332630.db2.gz OAADZFGHORVUNY-NKWVEPMBSA-N 0 0 212.274 0.786 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1O)c1cscn1 ZINC000132801349 182333247 /nfs/dbraw/zinc/33/32/47/182333247.db2.gz RAQFVFLHQYKDHO-POYBYMJQSA-N 0 0 212.274 0.786 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1cccnc1 ZINC000177597159 182335101 /nfs/dbraw/zinc/33/51/01/182335101.db2.gz AZPZBFSNTJMRDH-JTQLQIEISA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@H]1CCSC1=O)c1cccnc1 ZINC000003100500 182339068 /nfs/dbraw/zinc/33/90/68/182339068.db2.gz SGHZROXWLFSFNB-QMMMGPOBSA-N 0 0 222.269 0.844 10 0 BCAERN O=C([N-][C@H]1C[NH+]2CCC1CC2)C(F)(F)F ZINC000083927101 182342914 /nfs/dbraw/zinc/34/29/14/182342914.db2.gz HTNMWFSLSVGLSJ-ZETCQYMHSA-N 0 0 222.210 0.759 10 0 BCAERN O=C([O-])CC[NH2+]CCN1CCCCCC1 ZINC000049474780 182446973 /nfs/dbraw/zinc/44/69/73/182446973.db2.gz VKCVYMBUBJMITA-UHFFFAOYSA-N 0 0 214.309 0.927 10 0 BCAERN O=C([O-])C[NH2+]CCC(=O)Nc1ccccc1F ZINC000035384904 182466796 /nfs/dbraw/zinc/46/67/96/182466796.db2.gz KLQRFBWBIXZUTB-UHFFFAOYSA-N 0 0 240.234 0.829 10 0 BCAERN O=C([O-])C[C@H]1CCC[N@@H+]1C[C@@H]1CNC(=O)O1 ZINC000042163652 182485937 /nfs/dbraw/zinc/48/59/37/182485937.db2.gz XMJPFUWOBYASGV-SFYZADRCSA-N 0 0 228.248 0.034 10 0 BCAERN O=C([O-])[C@H]1CCN(C(=O)C[C@H]2CCC[NH2+]2)C1 ZINC000062136037 182538318 /nfs/dbraw/zinc/53/83/18/182538318.db2.gz RRWRMZHDZHLMCX-DTWKUNHWSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)CN[C@@H](C)C(=O)OCC ZINC000034619267 170226697 /nfs/dbraw/zinc/22/66/97/170226697.db2.gz IIBDNCRATXAUMF-ZETCQYMHSA-N 0 0 203.238 0.091 10 0 BCAERN O=C(C1=NNC(=O)CC1)N1C[C@H]2CCC[C@@H]2C1 ZINC000148377018 182722865 /nfs/dbraw/zinc/72/28/65/182722865.db2.gz VVUNJCZVANMABX-RKDXNWHRSA-N 0 0 235.287 0.511 10 0 BCAERN O=C1CCN(Cc2cnccn2)C(=O)C1 ZINC000299889082 182741741 /nfs/dbraw/zinc/74/17/41/182741741.db2.gz DEGUTHBZUYSKAI-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN O=C(N[C@@H]1CCCc2occc21)[C@H]1CNC(=O)C1 ZINC000110359525 182773283 /nfs/dbraw/zinc/77/32/83/182773283.db2.gz LFTUFCVNOBQQFP-PSASIEDQSA-N 0 0 248.282 0.909 10 0 BCAERN O=C1NC(=O)C2(CCCCC2)N1CCO ZINC000002031322 182792153 /nfs/dbraw/zinc/79/21/53/182792153.db2.gz SOQKKPVZDWWSDT-UHFFFAOYSA-N 0 0 212.249 0.233 10 0 BCAERN O=C1C[C@H](Nc2cccc(F)c2F)C(=O)N1 ZINC000103442843 182784635 /nfs/dbraw/zinc/78/46/35/182784635.db2.gz AAMAGQUJSPDAQY-ZETCQYMHSA-N 0 0 226.182 0.792 10 0 BCAERN O=C(C[C@@H]1CCCCNC1=O)N1CCCCO1 ZINC000336387608 182798370 /nfs/dbraw/zinc/79/83/70/182798370.db2.gz DXMLSBSFZBMTKH-JTQLQIEISA-N 0 0 240.303 0.847 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)CC2)c(F)c1 ZINC000062101120 182867975 /nfs/dbraw/zinc/86/79/75/182867975.db2.gz FSCCBXWZHCWPIU-UHFFFAOYSA-N 0 0 236.246 0.965 10 0 BCAERN O=S(=O)(NC1CC1)c1ccc(CO)cc1 ZINC000049820823 182894811 /nfs/dbraw/zinc/89/48/11/182894811.db2.gz CHWCGNICOAHZKZ-UHFFFAOYSA-N 0 0 227.285 0.620 10 0 BCAERN O=S1(=O)N[C@@H](c2ccccc2)CCO1 ZINC000015974663 182916098 /nfs/dbraw/zinc/91/60/98/182916098.db2.gz YMVPKYHXHOLFOW-SECBINFHSA-N 0 0 213.258 0.982 10 0 BCAERN O=S(=O)([C@@H]1CCCOC1)N1CC[C@@H]1C1CC1 ZINC000336298088 182903622 /nfs/dbraw/zinc/90/36/22/182903622.db2.gz KYNNSUXZOBLWHZ-GHMZBOCLSA-N 0 0 245.344 0.980 10 0 BCAERN O=S(=O)(c1ccc(F)cc1)[C@H](O)CF ZINC000095934982 182904509 /nfs/dbraw/zinc/90/45/09/182904509.db2.gz FWBYMVVNDIDWOX-QMMMGPOBSA-N 0 0 222.212 0.887 10 0 BCAERN O=S1(=O)CCc2ccccc2[C@H](O)C1 ZINC000062721338 182915092 /nfs/dbraw/zinc/91/50/92/182915092.db2.gz ZVJWENYWWILNIV-SNVBAGLBSA-N 0 0 212.270 0.691 10 0 BCAERN O=c1[nH]c2ccc3[nH]cnc3c2[nH]c1=O ZINC000073639840 182974482 /nfs/dbraw/zinc/97/44/82/182974482.db2.gz SSCNXPCXKGRSAY-UHFFFAOYSA-N 0 0 202.173 0.093 10 0 BCAERN O=c1c2nnc3ccnn3c2ncn1C1CC1 ZINC000072449693 182990521 /nfs/dbraw/zinc/99/05/21/182990521.db2.gz SQNAVYPBQIVGCP-UHFFFAOYSA-N 0 0 228.215 0.169 10 0 BCAERN O=c1ccn(-c2cc(F)cc(F)c2)c(=O)[nH]1 ZINC000095627253 183003879 /nfs/dbraw/zinc/00/38/79/183003879.db2.gz OZNUHGGOSXYSPJ-UHFFFAOYSA-N 0 0 224.166 0.804 10 0 BCAERN O=c1n2n(c(=O)n1-c1cccc(F)c1)CCCC2 ZINC000031517466 183008383 /nfs/dbraw/zinc/00/83/83/183008383.db2.gz KOZKKNGZRUOLNH-UHFFFAOYSA-N 0 0 249.245 0.734 10 0 BCAERN O=c1ncc(CO)c(NCc2ccccc2)[nH]1 ZINC000084728890 183010631 /nfs/dbraw/zinc/01/06/31/183010631.db2.gz FBVBRZXGCAJDSN-UHFFFAOYSA-N 0 0 231.255 0.874 10 0 BCAERN CCCC[C@@H](N[C@@H](CC)C(N)=O)C(=O)OC ZINC000310035085 168973224 /nfs/dbraw/zinc/97/32/24/168973224.db2.gz SXIMGGRQSJNXSW-DTWKUNHWSA-N 0 0 230.308 0.572 10 0 BCAERN OCCN(c1nc2ccccn2c1CO)C1CC1 ZINC000042480189 183072173 /nfs/dbraw/zinc/07/21/73/183072173.db2.gz IYCMJFPSWRSIML-UHFFFAOYSA-N 0 0 247.298 0.788 10 0 BCAERN OCCO[C@H]1CCCN(C(F)(F)F)C1 ZINC000095078906 183087009 /nfs/dbraw/zinc/08/70/09/183087009.db2.gz XGVBRDXZLXXICF-ZETCQYMHSA-N 0 0 213.199 0.980 10 0 BCAERN OC[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000065740316 183112543 /nfs/dbraw/zinc/11/25/43/183112543.db2.gz GCGMAEKAEXMJNG-KOLCDFICSA-N 0 0 212.220 0.873 10 0 in-vitro BCAERN OC[C@@H](O)CSCCOCC(F)F ZINC000308416321 183113398 /nfs/dbraw/zinc/11/33/98/183113398.db2.gz QZEBECZATKTLFJ-ZCFIWIBFSA-N 0 0 216.249 0.355 10 0 BCAERN OC[C@@H](O)CSc1ncncc1Cl ZINC000163665897 183113815 /nfs/dbraw/zinc/11/38/15/183113815.db2.gz RYWIYPHXSMTHPF-RXMQYKEDSA-N 0 0 220.681 0.575 10 0 BCAERN OC[C@@H]1CCCN1c1nc2cccnc2[nH]1 ZINC000095078614 183119647 /nfs/dbraw/zinc/11/96/47/183119647.db2.gz UIVGAAYAIAWHJC-QMMMGPOBSA-N 0 0 218.260 0.919 10 0 BCAERN OCCc1ncc(Br)cn1 ZINC000066309387 183101908 /nfs/dbraw/zinc/10/19/08/183101908.db2.gz BOECUBXDOGXVBX-UHFFFAOYSA-N 0 0 203.039 0.774 10 0 BCAERN OCCn1nnnc1NCc1ccccc1F ZINC000041689083 183103280 /nfs/dbraw/zinc/10/32/80/183103280.db2.gz MOLLYDMHCJSWDR-UHFFFAOYSA-N 0 0 237.238 0.417 10 0 BCAERN OCNC(=S)c1cncc(N2CCCC2)n1 ZINC000044548337 183103371 /nfs/dbraw/zinc/10/33/71/183103371.db2.gz IRDSLPAYSCHETK-UHFFFAOYSA-N 0 0 238.316 0.292 10 0 BCAERN CCCCc1c([C@H]([NH3+])C(=O)[O-])cnn1O ZINC000028713708 169017694 /nfs/dbraw/zinc/01/76/94/169017694.db2.gz KDPDAFLQIXWRLG-QMMMGPOBSA-N 0 0 213.237 0.547 10 0 BCAERN OC[C@H](O)Cn1ccnc1-c1ccccc1 ZINC000082736623 183144351 /nfs/dbraw/zinc/14/43/51/183144351.db2.gz VIRHKUGXRJDSMV-LLVKDONJSA-N 0 0 218.256 0.903 10 0 BCAERN OC[C@@H]1CN(CCCCCF)CCO1 ZINC000336674264 183126927 /nfs/dbraw/zinc/12/69/27/183126927.db2.gz BCEMYRLUWMWQQD-JTQLQIEISA-N 0 0 205.273 0.819 10 0 BCAERN OC[C@@H]1CN(c2nc3ccccc3[nH]2)CCO1 ZINC000168525641 183127445 /nfs/dbraw/zinc/12/74/45/183127445.db2.gz MEDAMTBSANOJHJ-VIFPVBQESA-N 0 0 233.271 0.760 10 0 BCAERN OC[C@H](O)CNc1cc(F)c(F)cc1F ZINC000077582491 183143693 /nfs/dbraw/zinc/14/36/93/183143693.db2.gz YPGFWAFZEXJIAP-RXMQYKEDSA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1Cc1nc(C2CC2)no1 ZINC000372517613 183129862 /nfs/dbraw/zinc/12/98/62/183129862.db2.gz OPYQTRRTIQNXGO-IUCAKERBSA-N 0 0 241.266 0.852 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1Cc1noc(C2CC2)n1 ZINC000366681198 183130128 /nfs/dbraw/zinc/13/01/28/183130128.db2.gz QGXAXPJNWRVFOV-IUCAKERBSA-N 0 0 241.266 0.852 10 0 BCAERN CCCCn1c2[nH]cnc2c(=O)n(C)c1=O ZINC000003782910 169032171 /nfs/dbraw/zinc/03/21/71/169032171.db2.gz KYWKJKVQLGANBH-UHFFFAOYSA-N 0 0 222.248 0.223 10 0 BCAERN OC[C@H]1CCCN1c1nc2cccnc2[nH]1 ZINC000095078613 183151645 /nfs/dbraw/zinc/15/16/45/183151645.db2.gz UIVGAAYAIAWHJC-MRVPVSSYSA-N 0 0 218.260 0.919 10 0 BCAERN OC[C@H]1CN(Cc2cccc3c2NCC3)CCO1 ZINC000130590572 183155495 /nfs/dbraw/zinc/15/54/95/183155495.db2.gz FGIZDPWCLCQSHK-CYBMUJFWSA-N 0 0 248.326 0.848 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccc(F)cc1F ZINC000184006962 183156335 /nfs/dbraw/zinc/15/63/35/183156335.db2.gz DDCYPVVOXSPIKN-MNOVXSKESA-N 0 0 243.253 0.892 10 0 BCAERN CCCN(C(=O)C(=O)[O-])C1CC[NH2+]CC1 ZINC000042431306 169040883 /nfs/dbraw/zinc/04/08/83/169040883.db2.gz DNHNAWRLTGFISR-UHFFFAOYSA-N 0 0 214.265 0.062 10 0 BCAERN OC[C@]1(F)CCN(c2cncc3nncn32)C1 ZINC000328711227 183159382 /nfs/dbraw/zinc/15/93/82/183159382.db2.gz BCIUHKQORUZQDU-JTQLQIEISA-N 0 0 237.238 0.035 10 0 BCAERN OCc1ccc(CSC[C@H](O)CO)cc1 ZINC000076980073 183165096 /nfs/dbraw/zinc/16/50/96/183165096.db2.gz NHFIISXWZCWUNW-LLVKDONJSA-N 0 0 228.313 0.765 10 0 BCAERN OC[C@H](O)[C@H]1CCc2cc(F)ccc2O1 ZINC000034566243 183145557 /nfs/dbraw/zinc/14/55/57/183145557.db2.gz GCGMAEKAEXMJNG-GXSJLCMTSA-N 0 0 212.220 0.873 10 0 in-vitro BCAERN CCCN(C(=O)c1nonc1N)C1CC1 ZINC000054420014 169048942 /nfs/dbraw/zinc/04/89/42/169048942.db2.gz GMIJWUNMPMPJDN-UHFFFAOYSA-N 0 0 210.237 0.666 10 0 BCAERN OCc1ccnc(NC[C@@H]2CCC[C@H]2O)n1 ZINC000309664133 183169697 /nfs/dbraw/zinc/16/96/97/183169697.db2.gz ZPIQPMCRZYZKDH-WCBMZHEXSA-N 0 0 223.276 0.542 10 0 BCAERN OCc1noc2c1CN(CC1CC1)CC2 ZINC000096085073 183171610 /nfs/dbraw/zinc/17/16/10/183171610.db2.gz HTJCXEWYMVTYJZ-UHFFFAOYSA-N 0 0 208.261 0.935 10 0 BCAERN O[C@@H]1CCN(Cc2ccnc(Cl)n2)C1 ZINC000095077717 183200133 /nfs/dbraw/zinc/20/01/33/183200133.db2.gz FVPCBTBJHQZQSW-MRVPVSSYSA-N 0 0 213.668 0.697 10 0 BCAERN CCCN(C)C(=O)[C@]1(OC)CCOC1 ZINC000352984406 169059659 /nfs/dbraw/zinc/05/96/59/169059659.db2.gz KFEYJPXZCPBBEI-JTQLQIEISA-N 0 0 201.266 0.660 10 0 BCAERN O[C@@H]1C=CO[C@@H](COCc2ccccc2)[C@@H]1O ZINC000044167645 183187257 /nfs/dbraw/zinc/18/72/57/183187257.db2.gz RHDGBCAJRWMYHR-FRRDWIJNSA-N 0 0 236.267 0.838 10 0 BCAERN CCCN(C)S(=O)(=O)c1cn(C)nc1N ZINC000037471566 169087347 /nfs/dbraw/zinc/08/73/47/169087347.db2.gz PCSIJHIQAXKJBC-UHFFFAOYSA-N 0 0 232.309 0.033 10 0 BCAERN O[C@@H]1CO[C@H](OCc2ccccc2)[C@@H]2O[C@@H]21 ZINC000034542401 183211748 /nfs/dbraw/zinc/21/17/48/183211748.db2.gz GOKFKMWTGYINLH-KKOKHZNYSA-N 0 0 222.240 0.688 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)NCCC[NH+](C)C ZINC000042275401 169097742 /nfs/dbraw/zinc/09/77/42/169097742.db2.gz SCEZSIXQBPRREO-UHFFFAOYSA-N 0 0 245.323 0.444 10 0 BCAERN O[C@@]1(CNc2cnc3c(n2)CCCC3)CCOC1 ZINC000328674684 183215966 /nfs/dbraw/zinc/21/59/66/183215966.db2.gz QDUWAVZWDTZOIM-CYBMUJFWSA-N 0 0 249.314 0.919 10 0 BCAERN CCCN(CC(=O)OC(C)C)CC(=O)N(C)C ZINC000042267606 169099826 /nfs/dbraw/zinc/09/98/26/169099826.db2.gz REEOFTFIONRKDT-UHFFFAOYSA-N 0 0 244.335 0.738 10 0 BCAERN CCC[N@H+](CC(N)=S)[C@H](C)C(=O)[O-] ZINC000045093472 169110479 /nfs/dbraw/zinc/11/04/79/169110479.db2.gz NSDHMGOGMDLQAK-ZCFIWIBFSA-N 0 0 204.295 0.458 10 0 BCAERN O[C@@H]1CN(Cc2nc(C3CC3)cs2)C[C@@H]1O ZINC000328601814 183243191 /nfs/dbraw/zinc/24/31/91/183243191.db2.gz GDTUMRGOOIOBEU-AOOOYVTPSA-N 0 0 240.328 0.558 10 0 BCAERN S=c1[n-]nc(CCN2CC[NH2+]CC2)o1 ZINC000082534050 183315074 /nfs/dbraw/zinc/31/50/74/183315074.db2.gz YKNPZPRWWJVHMQ-UHFFFAOYSA-N 0 0 214.294 0.180 10 0 BCAERN CCCN1C(=O)C[C@H](NCc2cn[nH]c2)C1=O ZINC000103086650 169184772 /nfs/dbraw/zinc/18/47/72/169184772.db2.gz FGILQJDNGMGPRJ-VIFPVBQESA-N 0 0 236.275 0.037 10 0 BCAERN CCC[NH+]1CCN(C[C@]2(CO)CCOC2)CC1 ZINC000051291560 169202893 /nfs/dbraw/zinc/20/28/93/169202893.db2.gz KRCYQWDKPFZPSZ-ZDUSSCGKSA-N 0 0 242.363 0.413 10 0 BCAERN CCCNC(=O)CNC(=O)c1c(C)n[nH]c1C ZINC000036166649 169225699 /nfs/dbraw/zinc/22/56/99/169225699.db2.gz RIFRYMXCUYMKET-UHFFFAOYSA-N 0 0 238.291 0.283 10 0 BCAERN CCCNC(=O)CN[C@@H](CC(C)C)C(=O)OC ZINC000049825500 169227704 /nfs/dbraw/zinc/22/77/04/169227704.db2.gz ZTABYRWYLMAVCF-JTQLQIEISA-N 0 0 244.335 0.690 10 0 BCAERN CCCNC(=O)CCNC(=O)N(C)CC ZINC000122063220 169215610 /nfs/dbraw/zinc/21/56/10/169215610.db2.gz GYRVYQBUIHOZNJ-UHFFFAOYSA-N 0 0 215.297 0.564 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@](C)([NH3+])CCC ZINC000037799367 169218195 /nfs/dbraw/zinc/21/81/95/169218195.db2.gz HRMSVJPWRACGSK-LBPRGKRZSA-N 0 0 243.351 0.489 10 0 BCAERN CCCNC(=O)N[C@H](C(=O)OC)C(C)C ZINC000006264883 169238562 /nfs/dbraw/zinc/23/85/62/169238562.db2.gz MGXATALQBOHOJA-QMMMGPOBSA-N 0 0 216.281 0.893 10 0 BCAERN CCCNS(=O)(=O)c1ccc(CO)cc1 ZINC000049821428 169272326 /nfs/dbraw/zinc/27/23/26/169272326.db2.gz QWLLDJCZEMUZHP-UHFFFAOYSA-N 0 0 229.301 0.867 10 0 BCAERN CCCOCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345474706 169304387 /nfs/dbraw/zinc/30/43/87/169304387.db2.gz NZKMMOVCCHVHKA-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN CCCOc1ccccc1CNn1nnnc1N ZINC000026482398 169326605 /nfs/dbraw/zinc/32/66/05/169326605.db2.gz FODYHUAUMYTTPD-UHFFFAOYSA-N 0 0 248.290 0.788 10 0 BCAERN CCCS(=O)(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000307458809 169332002 /nfs/dbraw/zinc/33/20/02/169332002.db2.gz GWBQETMIKWDMJL-IUCAKERBSA-N 0 0 221.322 0.429 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000040472252 169388206 /nfs/dbraw/zinc/38/82/06/169388206.db2.gz QQQSSQDBJDCNSD-BDAKNGLRSA-N 0 0 228.292 0.580 10 0 BCAERN CCC[C@@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482971 169397156 /nfs/dbraw/zinc/39/71/56/169397156.db2.gz BWFYHSCMZRPBRL-RKDXNWHRSA-N 0 0 228.292 0.498 10 0 BCAERN CC[C@H](C)[C@@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000180172845 134327720 /nfs/dbraw/zinc/32/77/20/134327720.db2.gz WCYBYDYDCCEWPA-IVZWLZJFSA-N 0 0 242.319 0.381 10 0 BCAERN CC(C)[C@@H](C)NC(=O)NCCCOCCO ZINC000181390110 134336185 /nfs/dbraw/zinc/33/61/85/134336185.db2.gz KXAOBMBNHUAQEJ-SNVBAGLBSA-N 0 0 232.324 0.729 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])[C@@H]1C(=O)[O-] ZINC000082347839 166652605 /nfs/dbraw/zinc/65/26/05/166652605.db2.gz XJLRVKYPDQPRIE-RNFRBKRXSA-N 0 0 230.264 0.408 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@H]1C(=O)[O-] ZINC000039941179 166652676 /nfs/dbraw/zinc/65/26/76/166652676.db2.gz XEGBCPOWLQGVHZ-SFYZADRCSA-N 0 0 244.291 0.798 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)CO[C@H]2C1 ZINC000072233439 166656140 /nfs/dbraw/zinc/65/61/40/166656140.db2.gz YDGKPNUYHUQQDS-YUMQZZPRSA-N 0 0 242.275 0.121 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]([NH3+])CCC)c1nnn[n-]1 ZINC000236924047 169502515 /nfs/dbraw/zinc/50/25/15/169502515.db2.gz HXEMGKOUIGWWLG-JGVFFNPUSA-N 0 0 240.311 0.285 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482970 169507481 /nfs/dbraw/zinc/50/74/81/169507481.db2.gz BWFYHSCMZRPBRL-BDAKNGLRSA-N 0 0 228.292 0.498 10 0 BCAERN CCC[C@H]([NH2+][C@H]1CCN(C(C)C)C1=O)C(=O)[O-] ZINC000185053761 169513629 /nfs/dbraw/zinc/51/36/29/169513629.db2.gz OUBIASUBPMLTII-UWVGGRQHSA-N 0 0 242.319 0.839 10 0 BCAERN CO[C@@H](C)CNS(=O)(=O)c1ccc(O)cc1 ZINC000224417272 134347254 /nfs/dbraw/zinc/34/72/54/134347254.db2.gz QSGFIMAZVBDUOA-QMMMGPOBSA-N 0 0 245.300 0.705 10 0 BCAERN CCCc1cc(NC(=O)[C@H]2CNC(=O)C2)n[nH]1 ZINC000110849200 169566679 /nfs/dbraw/zinc/56/66/79/169566679.db2.gz PNHXVJNPRSPTFZ-SSDOTTSWSA-N 0 0 236.275 0.437 10 0 BCAERN CCCc1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000039105513 169594566 /nfs/dbraw/zinc/59/45/66/169594566.db2.gz DPPIEXKHRZYGFA-UHFFFAOYSA-N 0 0 206.249 0.918 10 0 BCAERN CCCc1nsc(SC[C@H](O)CO)n1 ZINC000086659860 169607202 /nfs/dbraw/zinc/60/72/02/169607202.db2.gz HZTPIBCPQVPADW-ZCFIWIBFSA-N 0 0 234.346 0.936 10 0 BCAERN CCOCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000194812969 259628118 /nfs/dbraw/zinc/62/81/18/259628118.db2.gz RDYRRVOLAJXVOA-SECBINFHSA-N 0 0 228.292 0.055 10 0 BCAERN C[C@@H](c1ccco1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194794534 259627710 /nfs/dbraw/zinc/62/77/10/259627710.db2.gz VBQUCFOHGXFVFD-DTWKUNHWSA-N 0 0 236.271 0.935 10 0 BCAERN C[C@@H](c1cccnc1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194832603 259628767 /nfs/dbraw/zinc/62/87/67/259628767.db2.gz BJUZWRJMEBTJAI-ONGXEEELSA-N 0 0 247.298 0.737 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](C)[C@@H]2CO)O1 ZINC000226331167 134360774 /nfs/dbraw/zinc/36/07/74/134360774.db2.gz YCJGJJNTTUQNTM-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN CC1(C)C[C@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000226228162 134361548 /nfs/dbraw/zinc/36/15/48/134361548.db2.gz DEEJHVSUPUXDDE-SFYZADRCSA-N 0 0 210.277 0.285 10 0 BCAERN CCO[C@H]1C[C@H](NC(=O)NC)C12CCOCC2 ZINC000184706530 134368559 /nfs/dbraw/zinc/36/85/59/134368559.db2.gz UDUVNXJJOODGAS-UWVGGRQHSA-N 0 0 242.319 0.890 10 0 BCAERN CC(=O)CCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000184718449 134369109 /nfs/dbraw/zinc/36/91/09/134369109.db2.gz FTKMBDDAMHNZEL-NSHDSACASA-N 0 0 242.319 0.193 10 0 BCAERN O=C(C1CCC1)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111076726 383825650 /nfs/dbraw/zinc/82/56/50/383825650.db2.gz AVLHZDXSCSBTAN-GFCCVEGCSA-N 0 0 249.314 0.911 10 0 BCAERN CCC(=O)N1CC[C@@H](c2noc(CO)n2)C1 ZINC000257180034 383852489 /nfs/dbraw/zinc/85/24/89/383852489.db2.gz JZUCRUNHQKFXJB-SSDOTTSWSA-N 0 0 225.248 0.288 10 0 BCAERN Cn1cccc1C(=O)CN1CC[C@H](CCO)C1 ZINC000227573333 134384243 /nfs/dbraw/zinc/38/42/43/134384243.db2.gz WZNMBNNNCAXLNX-LLVKDONJSA-N 0 0 236.315 0.912 10 0 BCAERN Cc1ccc(F)cc1CS(N)(=O)=O ZINC000156968335 383865701 /nfs/dbraw/zinc/86/57/01/383865701.db2.gz YMMDOTABXZSWPI-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN Nc1nccnc1C(=O)N1C[C@H]2CCC[C@@H]21 ZINC000309592659 383881529 /nfs/dbraw/zinc/88/15/29/383881529.db2.gz HJBSBTXZUOIOBY-SFYZADRCSA-N 0 0 218.260 0.683 10 0 BCAERN O=C(NCC1CC1)[C@@H]1Cn2cccc2C(=O)N1 ZINC000257180803 383866565 /nfs/dbraw/zinc/86/65/65/383866565.db2.gz LXMRLHJJNJOTMB-VIFPVBQESA-N 0 0 233.271 0.126 10 0 BCAERN C[C@H](N(C)C(=O)[C@H]1C[NH2+]CCOC1)C1(C)CC1 ZINC000643733907 383870134 /nfs/dbraw/zinc/87/01/34/383870134.db2.gz QASWODKEGGETTC-QWRGUYRKSA-N 0 0 240.347 0.869 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000643733763 383871011 /nfs/dbraw/zinc/87/10/11/383871011.db2.gz LREMFKONJMCXIY-NEPJUHHUSA-N 0 0 240.347 0.727 10 0 BCAERN O=C([C@H]1CC=CCC1)N1CCO[C@@H](CO)C1 ZINC000088093214 383877942 /nfs/dbraw/zinc/87/79/42/383877942.db2.gz IMYYUIMVHVYNBF-WDEREUQCSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(CN1CCCC1=O)N[C@@H]1CCCC[C@@H]1O ZINC000052001438 134384717 /nfs/dbraw/zinc/38/47/17/134384717.db2.gz GSXBXGCNYQABLA-ZJUUUORDSA-N 0 0 240.303 0.029 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1CCCN(N)C1=O ZINC000067172183 383911863 /nfs/dbraw/zinc/91/18/63/383911863.db2.gz SGCABCSKMBFXKD-ZETCQYMHSA-N 0 0 214.265 0.440 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)[C@H]2C1 ZINC000088613783 383919057 /nfs/dbraw/zinc/91/90/57/383919057.db2.gz KLSNBJMHZRJZSP-BQBZGAKWSA-N 0 0 212.249 0.352 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)[C@@H]2C1 ZINC000088613782 383919111 /nfs/dbraw/zinc/91/91/11/383919111.db2.gz KLSNBJMHZRJZSP-RQJHMYQMSA-N 0 0 212.249 0.352 10 0 BCAERN O=C(NCCc1ccc(O)cc1)C1=NCCCN1 ZINC000256030816 383899380 /nfs/dbraw/zinc/89/93/80/383899380.db2.gz SHGMXLHAVHNNMR-UHFFFAOYSA-N 0 0 247.298 0.443 10 0 BCAERN C[C@@H]1CN=C(C(=O)Nc2cccc(O)c2)N1 ZINC000256029905 383900199 /nfs/dbraw/zinc/90/01/99/383900199.db2.gz FMGUCEDVLYONPW-SSDOTTSWSA-N 0 0 219.244 0.721 10 0 BCAERN CN(C[C@@H](O)c1ccccc1)C(=O)C1=NCCN1 ZINC000256029883 383900409 /nfs/dbraw/zinc/90/04/09/383900409.db2.gz FEPANNQXLVYXBF-LLVKDONJSA-N 0 0 247.298 0.180 10 0 BCAERN O=C(Nc1cccc(O)c1)C1=NCCCN1 ZINC000256029912 383900904 /nfs/dbraw/zinc/90/09/04/383900904.db2.gz FRDHDBUGKRAADC-UHFFFAOYSA-N 0 0 219.244 0.723 10 0 BCAERN O=C([O-])[C@H](C1CCCC1)[NH+]1CCNCC1 ZINC000050272762 383988768 /nfs/dbraw/zinc/98/87/68/383988768.db2.gz CGOSAEWGDNXLJI-JTQLQIEISA-N 0 0 212.293 0.535 10 0 BCAERN O=C(Nc1ccc(F)cn1)[C@@H]1CNC(=O)C1 ZINC000112667918 383937928 /nfs/dbraw/zinc/93/79/28/383937928.db2.gz QYHZCWNGAOFSJK-LURJTMIESA-N 0 0 223.207 0.295 10 0 BCAERN Cn1ncc2c1ncnc2NC[C@H]1CCC[C@H]1O ZINC000089166966 383939819 /nfs/dbraw/zinc/93/98/19/383939819.db2.gz GTOPQZAVDZZBNV-PSASIEDQSA-N 0 0 247.302 0.936 10 0 BCAERN COC(=O)c1nc(C(F)(F)F)n2c1CNCC2 ZINC000089195520 383942369 /nfs/dbraw/zinc/94/23/69/383942369.db2.gz YARSFSWHQVBNGV-UHFFFAOYSA-N 0 0 249.192 0.792 10 0 BCAERN Cc1nc(N)ncc1[C@@H](C)N1CCOCC1 ZINC000068575350 384000031 /nfs/dbraw/zinc/00/00/31/384000031.db2.gz FHKFKHPUTHOSDS-SECBINFHSA-N 0 0 222.292 0.760 10 0 BCAERN Cc1nc(N)ncc1[C@H](C)N1CCOCC1 ZINC000068575351 384000276 /nfs/dbraw/zinc/00/02/76/384000276.db2.gz FHKFKHPUTHOSDS-VIFPVBQESA-N 0 0 222.292 0.760 10 0 BCAERN Nc1c(C[NH3+])cnc2c(Br)ncn21 ZINC000089210765 383946910 /nfs/dbraw/zinc/94/69/10/383946910.db2.gz IXQVIONYEZNKQC-UHFFFAOYSA-N 0 0 242.080 0.533 10 0 BCAERN COC(=O)COc1cccc2c1CNC2=O ZINC000089210914 383947623 /nfs/dbraw/zinc/94/76/23/383947623.db2.gz FSYGBSMVSDWRCW-UHFFFAOYSA-N 0 0 221.212 0.482 10 0 BCAERN O=C(Nc1ccc(Cl)nc1)[C@H]1CNC(=O)C1 ZINC000112749842 383949624 /nfs/dbraw/zinc/94/96/24/383949624.db2.gz UPRNKPOCNGQHRE-ZCFIWIBFSA-N 0 0 239.662 0.810 10 0 BCAERN COC(=O)C(C(=O)OC)C(F)(F)F ZINC000003638370 384022712 /nfs/dbraw/zinc/02/27/12/384022712.db2.gz ICCFDUWNCARZAE-UHFFFAOYSA-N 0 0 200.112 0.511 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)n(C)n1 ZINC000090121735 384029852 /nfs/dbraw/zinc/02/98/52/384029852.db2.gz BMMKJSFWPDODSX-GXSJLCMTSA-N 0 0 237.303 0.762 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1ccc(F)c(F)c1 ZINC000074038010 384032470 /nfs/dbraw/zinc/03/24/70/384032470.db2.gz UQONGBPGOZMGJV-RXMQYKEDSA-N 0 0 236.243 0.819 10 0 BCAERN COC(=O)c1ccc2c(c1N)OCCO2 ZINC000038006689 384052718 /nfs/dbraw/zinc/05/27/18/384052718.db2.gz WIPUZOGOTKJCDY-UHFFFAOYSA-N 0 0 209.201 0.827 10 0 BCAERN O=S(=O)([O-])[C@H]1CC[C@H]2CC[NH2+][C@@H]2C1 ZINC000090225670 384035124 /nfs/dbraw/zinc/03/51/24/384035124.db2.gz HJZJFNRYVWVMQL-BIIVOSGPSA-N 0 0 205.279 0.405 10 0 BCAERN COC(=O)c1cc(S(C)(=O)=O)c(N)cc1C ZINC000039042579 384099831 /nfs/dbraw/zinc/09/98/31/384099831.db2.gz QBVGRWIWDJZYAP-UHFFFAOYSA-N 0 0 243.284 0.767 10 0 BCAERN CCO[C@@H]1O[C@@H]2SC=CN2CC1=O ZINC000039099217 384104371 /nfs/dbraw/zinc/10/43/71/384104371.db2.gz AORIMIIKFVKGKX-HTQZYQBOSA-N 0 0 201.247 0.752 10 0 BCAERN COC(=O)[C@H]1CCCN(C(N)=S)C1 ZINC000039124927 384107736 /nfs/dbraw/zinc/10/77/36/384107736.db2.gz YOGNHLZFPTWQMG-LURJTMIESA-N 0 0 202.279 0.115 10 0 BCAERN COC(Cc1ncccc1C(N)=O)OC ZINC000091302149 384114039 /nfs/dbraw/zinc/11/40/39/384114039.db2.gz BAORLZBYKBYZSW-UHFFFAOYSA-N 0 0 210.233 0.342 10 0 BCAERN Nc1[nH]nc2nc(N3CCCC3)ncc12 ZINC000072416467 384115265 /nfs/dbraw/zinc/11/52/65/384115265.db2.gz JJDYPMFAFAVJFA-UHFFFAOYSA-N 0 0 204.237 0.535 10 0 BCAERN COC(=O)c1ncnc2c1CCC(=O)N2 ZINC000091301842 384115498 /nfs/dbraw/zinc/11/54/98/384115498.db2.gz ZGZVQXSIJZTRJO-UHFFFAOYSA-N 0 0 207.189 0.148 10 0 BCAERN CSc1nc2nc(C)c3c(=O)[nH]ccc3n2n1 ZINC000072416988 384132220 /nfs/dbraw/zinc/13/22/20/384132220.db2.gz BYGIXFUWAIWCAG-UHFFFAOYSA-N 0 0 247.283 0.996 10 0 BCAERN CC(=O)Oc1cccc2c1C[C@H](O)[C@@H](O)C2 ZINC000071625234 384173377 /nfs/dbraw/zinc/17/33/77/384173377.db2.gz KJHALSUYGSKPQA-QWRGUYRKSA-N 0 0 222.240 0.432 10 0 BCAERN CCO[C@]1(C(=O)NCCCF)CCOC1 ZINC000401868116 384165818 /nfs/dbraw/zinc/16/58/18/384165818.db2.gz UPDIRYMSHSJDCI-SNVBAGLBSA-N 0 0 219.256 0.658 10 0 BCAERN Cc1cnn(CCNC(=O)N2CCCC2)c1 ZINC000117951590 384185838 /nfs/dbraw/zinc/18/58/38/384185838.db2.gz HQFXJVPPTBIABK-UHFFFAOYSA-N 0 0 222.292 0.997 10 0 BCAERN Cc1cnn(CCNC(=O)c2cc[nH]c2)c1 ZINC000117813323 384181822 /nfs/dbraw/zinc/18/18/22/384181822.db2.gz MDMHPWYJSBMFQD-UHFFFAOYSA-N 0 0 218.260 0.950 10 0 BCAERN Cc1cnn(CCNC(=O)c2cnns2)c1 ZINC000117811931 384181886 /nfs/dbraw/zinc/18/18/86/384181886.db2.gz FQDUSUZENOZGAI-UHFFFAOYSA-N 0 0 237.288 0.473 10 0 BCAERN Cc1cncc(N[C@H]2CCN(C)C2=O)n1 ZINC000132299886 384183962 /nfs/dbraw/zinc/18/39/62/384183962.db2.gz ZBHSEPYBBMBIMA-QMMMGPOBSA-N 0 0 206.249 0.428 10 0 BCAERN COC(=O)CNc1ncc(N)cc1Cl ZINC000234517009 384195867 /nfs/dbraw/zinc/19/58/67/384195867.db2.gz SOHYEIIOTQECGT-UHFFFAOYSA-N 0 0 215.640 0.902 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H]1C1CC1 ZINC000363384355 384234281 /nfs/dbraw/zinc/23/42/81/384234281.db2.gz JJXZYWTZPZJSHJ-UWVGGRQHSA-N 0 0 222.288 0.524 10 0 BCAERN COC(=O)[C@@H]1CCCN(Cc2cnn(C)n2)C1 ZINC000289530740 384278424 /nfs/dbraw/zinc/27/84/24/384278424.db2.gz BTLATDKHWITQHO-SECBINFHSA-N 0 0 238.291 0.200 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2C[C@H]2C)CCOC1 ZINC000352536317 384306510 /nfs/dbraw/zinc/30/65/10/384306510.db2.gz COTABOGWJQQGJI-WCABBAIRSA-N 0 0 213.277 0.564 10 0 BCAERN CC(C)CS(=O)(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000334687464 384292232 /nfs/dbraw/zinc/29/22/32/384292232.db2.gz CTWOMGJOOVLFRW-ZJUUUORDSA-N 0 0 235.349 0.675 10 0 BCAERN COc1ccc(OC2COC2)c(CO)c1 ZINC000308641649 384342311 /nfs/dbraw/zinc/34/23/11/384342311.db2.gz LLTXSXAEKKJZPZ-UHFFFAOYSA-N 0 0 210.229 0.965 10 0 BCAERN Cc1ccnc(S(=O)(=O)N(C)C)n1 ZINC000095074262 384349755 /nfs/dbraw/zinc/34/97/55/384349755.db2.gz WMTBPRFTMRBLTE-UHFFFAOYSA-N 0 0 201.251 0.035 10 0 BCAERN COc1nccnc1CN1CCC[C@@H](CO)C1 ZINC000095076460 384353447 /nfs/dbraw/zinc/35/34/47/384353447.db2.gz OLEWBCWJCXBTQZ-SNVBAGLBSA-N 0 0 237.303 0.690 10 0 BCAERN O=C([O-])[C@@H]1CCC[N@H+](Cc2cnccn2)C1 ZINC000095078009 384354700 /nfs/dbraw/zinc/35/47/00/384354700.db2.gz LDSPEDYDZNIPRE-SECBINFHSA-N 0 0 221.260 0.773 10 0 BCAERN O=C(CN1CCC(O)CC1)c1ccccn1 ZINC000095078267 384355734 /nfs/dbraw/zinc/35/57/34/384355734.db2.gz ABCYBNGHHABWAE-UHFFFAOYSA-N 0 0 220.272 0.721 10 0 BCAERN O=C(CN1CCCC[C@H]1CO)c1cnccn1 ZINC000095078518 384355776 /nfs/dbraw/zinc/35/57/76/384355776.db2.gz MGYWPFBQFMOYSP-JTQLQIEISA-N 0 0 235.287 0.506 10 0 BCAERN O=C([O-])[C@H]1CN(c2nccs2)CC[NH2+]1 ZINC000095078149 384355862 /nfs/dbraw/zinc/35/58/62/384355862.db2.gz JGZQBNKJDREQQC-ZCFIWIBFSA-N 0 0 213.262 0.006 10 0 BCAERN Cc1ccnc(N2CC[NH2+][C@H](C(=O)[O-])C2)c1 ZINC000095089786 384361380 /nfs/dbraw/zinc/36/13/80/384361380.db2.gz DHNOEHMPLYOCBQ-VIFPVBQESA-N 0 0 221.260 0.253 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)N2)C1 ZINC000095084621 384361539 /nfs/dbraw/zinc/36/15/39/384361539.db2.gz NAJUIQDLFBLDBO-LLVKDONJSA-N 0 0 226.276 0.886 10 0 BCAERN CS(=O)(=O)c1cccc(Cl)c1C(N)=O ZINC000095347647 384369515 /nfs/dbraw/zinc/36/95/15/384369515.db2.gz SLRVSIBUWHFCSI-UHFFFAOYSA-N 0 0 233.676 0.842 10 0 BCAERN CN[C@@H](CC[C@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000012506623 384323164 /nfs/dbraw/zinc/32/31/64/384323164.db2.gz VFVDDEWOIORIBQ-WHFBIAKZSA-N 0 0 214.187 0.329 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ccccn2)C1 ZINC000308829290 384329488 /nfs/dbraw/zinc/32/94/88/384329488.db2.gz IXDHCTXCAYBSAX-UWVGGRQHSA-N 0 0 208.261 0.668 10 0 BCAERN NC[C@H]([NH3+])c1c[nH]c2c1cccc2C(=O)[O-] ZINC000044470272 384332969 /nfs/dbraw/zinc/33/29/69/384332969.db2.gz GDULGVCIPWORHX-VIFPVBQESA-N 0 0 219.244 0.825 10 0 BCAERN Cn1cc(-c2nc([C@H]3COCCN3)no2)cn1 ZINC000095829226 384399596 /nfs/dbraw/zinc/39/95/96/384399596.db2.gz DKBAKNZFSBJHFO-MRVPVSSYSA-N 0 0 235.247 0.131 10 0 BCAERN NC(=O)[C@@H]1CCCN(c2cccnc2)C1 ZINC000095830332 384400780 /nfs/dbraw/zinc/40/07/80/384400780.db2.gz ZRBPSNDIJPFNEH-SECBINFHSA-N 0 0 205.261 0.783 10 0 BCAERN NC(=O)[C@H]1CCCCN1c1cccnc1 ZINC000095830333 384400904 /nfs/dbraw/zinc/40/09/04/384400904.db2.gz XJLQRDNXPQAOJS-SNVBAGLBSA-N 0 0 205.261 0.926 10 0 BCAERN O=C1NCCN[C@H]1Cc1ccc2ccccc2n1 ZINC000095923071 384411075 /nfs/dbraw/zinc/41/10/75/384411075.db2.gz IIXIJZFQELNKSE-ZDUSSCGKSA-N 0 0 241.294 0.865 10 0 BCAERN CC[C@@H]([NH2+]CCNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000095934295 384412839 /nfs/dbraw/zinc/41/28/39/384412839.db2.gz XMVYTXNLHWKVMR-MRVPVSSYSA-N 0 0 246.307 0.964 10 0 BCAERN O=S(=O)(c1ccccc1)N1CC2(COC2)C1 ZINC000095627681 384383546 /nfs/dbraw/zinc/38/35/46/384383546.db2.gz UYXAWRQEFVUILN-UHFFFAOYSA-N 0 0 239.296 0.708 10 0 BCAERN COC(=O)C[C@H]1c2cocc2[C@H](O)[C@@H]1O ZINC000014658697 384453673 /nfs/dbraw/zinc/45/36/73/384453673.db2.gz IKRQGQZHSMYUJJ-DWFIKQFRSA-N 0 0 212.201 0.334 10 0 biogenic,in-vitro BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)C1CC(C)(C)C1 ZINC000335658116 384460290 /nfs/dbraw/zinc/46/02/90/384460290.db2.gz VKMLJFBPDOAGJJ-QMMMGPOBSA-N 0 0 224.304 0.770 10 0 BCAERN CO[C@@]1(C(=O)Nc2nnc(C)s2)CCOC1 ZINC000276429542 384458997 /nfs/dbraw/zinc/45/89/97/384458997.db2.gz HIYAUUQRAPSVLU-VIFPVBQESA-N 0 0 243.288 0.591 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)NC(C)(C)C ZINC000335753208 384496108 /nfs/dbraw/zinc/49/61/08/384496108.db2.gz JWRXGSYBYVWKGG-JGVFFNPUSA-N 0 0 227.308 0.751 10 0 BCAERN C[C@@H](NC(=O)c1cc[n+]([O-])cc1)C1CC1 ZINC000048392108 384487333 /nfs/dbraw/zinc/48/73/33/384487333.db2.gz QXTDZYJHGOVRKK-MRVPVSSYSA-N 0 0 206.245 0.848 10 0 BCAERN CNS(=O)(=O)c1cc(C)cc(N)c1 ZINC000011736872 384536034 /nfs/dbraw/zinc/53/60/34/384536034.db2.gz WWVWYCHAWODQCQ-UHFFFAOYSA-N 0 0 200.263 0.485 10 0 BCAERN C[C@@H](NC(=O)Nc1ncnn1C)[C@@H]1CCCO1 ZINC000161733138 384521660 /nfs/dbraw/zinc/52/16/60/384521660.db2.gz JTWNFGOMWXIULF-SFYZADRCSA-N 0 0 239.279 0.504 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)on1 ZINC000335849423 384528110 /nfs/dbraw/zinc/52/81/10/384528110.db2.gz NVMROZCUJTUUPF-JGVFFNPUSA-N 0 0 237.259 0.380 10 0 BCAERN COC(=O)c1cccc2c1C(=O)C(=O)N2 ZINC000066338845 384553459 /nfs/dbraw/zinc/55/34/59/384553459.db2.gz DKKOUROAVJVZRT-UHFFFAOYSA-N 0 0 205.169 0.608 10 0 BCAERN CNS(=O)(=O)c1cc(C)c(C)c(N)c1 ZINC000011736860 384536995 /nfs/dbraw/zinc/53/69/95/384536995.db2.gz PQNYILPKUYLHBH-UHFFFAOYSA-N 0 0 214.290 0.794 10 0 BCAERN COC[C@H](C)C(=O)NCc1ccncc1 ZINC000103356516 384607775 /nfs/dbraw/zinc/60/77/75/384607775.db2.gz KDLBKZQJSFABLP-VIFPVBQESA-N 0 0 208.261 0.980 10 0 BCAERN COC[C@H](C)C(=O)NCc1ccccn1 ZINC000103356491 384609057 /nfs/dbraw/zinc/60/90/57/384609057.db2.gz VYVWSPCICYVRME-VIFPVBQESA-N 0 0 208.261 0.980 10 0 BCAERN CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO ZINC000100048647 384612275 /nfs/dbraw/zinc/61/22/75/384612275.db2.gz WAEVWDZKMBQDEJ-UTLUCORTSA-N 0 0 206.282 0.824 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cccs2)C1 ZINC000309792532 384613360 /nfs/dbraw/zinc/61/33/60/384613360.db2.gz URKFHXPFYQLKCK-IUCAKERBSA-N 0 0 241.312 0.970 10 0 BCAERN CCc1nn(C)cc1C(=O)NCC1CC(O)C1 ZINC000227553901 384615179 /nfs/dbraw/zinc/61/51/79/384615179.db2.gz ONKYLPRHWARYIG-UHFFFAOYSA-N 0 0 237.303 0.483 10 0 BCAERN Cc1ccnc(NC(=O)CSCCO)n1 ZINC000020426683 384617140 /nfs/dbraw/zinc/61/71/40/384617140.db2.gz RTMJDMQEBDSGDP-UHFFFAOYSA-N 0 0 227.289 0.449 10 0 BCAERN CO[C@@]1(C(=O)NCC(F)F)CCOC1 ZINC000356016829 384617476 /nfs/dbraw/zinc/61/74/76/384617476.db2.gz VMTJIABROTUKFO-QMMMGPOBSA-N 0 0 209.192 0.173 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@H](C)Cn1cccn1 ZINC000103430771 384625099 /nfs/dbraw/zinc/62/50/99/384625099.db2.gz IFXYYMRURFKEOQ-MNOVXSKESA-N 0 0 239.319 0.918 10 0 BCAERN CO[C@]1(C(=O)NC[C@@](C)(O)C2CC2)CCOC1 ZINC000356296079 384625660 /nfs/dbraw/zinc/62/56/60/384625660.db2.gz KLNAWMYGPPYSEG-VXGBXAGGSA-N 0 0 243.303 0.069 10 0 BCAERN COC[C@H](C)C(=O)NCCCC(=O)NC1CC1 ZINC000103430863 384626516 /nfs/dbraw/zinc/62/65/16/384626516.db2.gz HFVOACGBFBUQEQ-VIFPVBQESA-N 0 0 242.319 0.444 10 0 BCAERN CO[C@@]1(C(=O)N2CCC(C)(O)CC2)CCOC1 ZINC000356312937 384626632 /nfs/dbraw/zinc/62/66/32/384626632.db2.gz IEGXPBIXEPEDSR-LBPRGKRZSA-N 0 0 243.303 0.165 10 0 BCAERN Cc1cnc(CN[C@H]2CCC(=O)N[C@@H]2C)o1 ZINC000309768765 384596072 /nfs/dbraw/zinc/59/60/72/384596072.db2.gz JZBZDUOKHXJRDI-BDAKNGLRSA-N 0 0 223.276 0.740 10 0 BCAERN O=C(CN1CCC[C@@H]1CO)c1ccco1 ZINC000050150277 384598282 /nfs/dbraw/zinc/59/82/82/384598282.db2.gz KJMZHNYSKUUUAS-SECBINFHSA-N 0 0 209.245 0.919 10 0 BCAERN CNn1c(SC)nnc(C(C)(C)C)c1=O ZINC000021302784 384663266 /nfs/dbraw/zinc/66/32/66/384663266.db2.gz JBFWXRSTOLHNFZ-UHFFFAOYSA-N 0 0 228.321 0.831 10 0 in-vitro BCAERN COCCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643878117 384726621 /nfs/dbraw/zinc/72/66/21/384726621.db2.gz JVZBRFLQMNEFIS-LLVKDONJSA-N 0 0 231.292 0.589 10 0 BCAERN CCCN(CC(=O)OCC)C[C@@H]1CNC(=O)O1 ZINC000050051983 384692482 /nfs/dbraw/zinc/69/24/82/384692482.db2.gz RGIMLJSEBUNZEW-VIFPVBQESA-N 0 0 244.291 0.370 10 0 BCAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H]1CCOC1 ZINC000643878009 384726750 /nfs/dbraw/zinc/72/67/50/384726750.db2.gz HGNAIBKQJFBBMO-CMPLNLGQSA-N 0 0 243.303 0.589 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@@H](C)C2)CCOC1 ZINC000335372370 384699762 /nfs/dbraw/zinc/69/97/62/384699762.db2.gz VSTHHGCMJAFQJL-KOLCDFICSA-N 0 0 213.277 0.660 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)CC(F)(F)F ZINC000335924368 384710108 /nfs/dbraw/zinc/71/01/08/384710108.db2.gz JICXESFACSBOCG-PHDIDXHHSA-N 0 0 238.209 0.722 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N(CC(F)F)C1CC1 ZINC000359089526 384715217 /nfs/dbraw/zinc/71/52/17/384715217.db2.gz WLKSPRLZDQWNAD-LURJTMIESA-N 0 0 232.230 0.379 10 0 BCAERN CC(=O)N1C[C@H]([NH3+])[C@@H](c2ccccc2)C1 ZINC000082928445 384727654 /nfs/dbraw/zinc/72/76/54/384727654.db2.gz JVRHFFSHBQGXFS-NEPJUHHUSA-N 0 0 204.273 0.960 10 0 BCAERN COc1ccc2cnn(C)c(=O)c2c1O ZINC000238377783 384721048 /nfs/dbraw/zinc/72/10/48/384721048.db2.gz DMTGYQQMRIYYJE-UHFFFAOYSA-N 0 0 206.201 0.648 10 0 BCAERN COCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878979 384721174 /nfs/dbraw/zinc/72/11/74/384721174.db2.gz IAEQVRSPHBAVDW-JTQLQIEISA-N 0 0 217.265 0.198 10 0 BCAERN CC[C@H](N[C@@H]1CCC(=O)N[C@@H]1C)C(=O)OC ZINC000310004608 384777802 /nfs/dbraw/zinc/77/78/02/384777802.db2.gz GBMFBYNWMFGBSM-HRDYMLBCSA-N 0 0 228.292 0.195 10 0 BCAERN CN1CC[C@@]([NH3+])(C(=O)[O-])c2ccccc21 ZINC000082932364 384730047 /nfs/dbraw/zinc/73/00/47/384730047.db2.gz SXNALANQDWYQLC-NSHDSACASA-N 0 0 206.245 0.765 10 0 BCAERN Cc1nnc(N[C@@H]2CCc3ncnn3C2)o1 ZINC000309693743 384731429 /nfs/dbraw/zinc/73/14/29/384731429.db2.gz KMSJOZPPQPYAGE-SSDOTTSWSA-N 0 0 220.236 0.396 10 0 BCAERN COC[C@@H](C)C(=O)Nc1ccnc2ccnn21 ZINC000108719651 384731949 /nfs/dbraw/zinc/73/19/49/384731949.db2.gz LCHNQVKLADLNOR-MRVPVSSYSA-N 0 0 234.259 0.950 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NCc1cscn1 ZINC000282541157 384758037 /nfs/dbraw/zinc/75/80/37/384758037.db2.gz ZSJNVOZGLQRKTG-CBAPKCEASA-N 0 0 225.317 0.900 10 0 BCAERN COC[C@H](C)C(=O)NCc1cccnc1 ZINC000103356526 384762586 /nfs/dbraw/zinc/76/25/86/384762586.db2.gz DMIAWZUFZOOXRL-VIFPVBQESA-N 0 0 208.261 0.980 10 0 BCAERN CN(C)Cc1nnc([C@@H]2CCCCN2)o1 ZINC000083346303 384763207 /nfs/dbraw/zinc/76/32/07/384763207.db2.gz ZUFPGMHAVBBURQ-QMMMGPOBSA-N 0 0 210.281 0.946 10 0 BCAERN C[C@@H]1CN(C(=O)CCc2nnc[nH]2)C[C@@H](C)O1 ZINC000176758942 384772100 /nfs/dbraw/zinc/77/21/00/384772100.db2.gz USYPQZGTZDBNBT-RKDXNWHRSA-N 0 0 238.291 0.373 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CCN1C(=O)c1ccsc1 ZINC000084022928 384827735 /nfs/dbraw/zinc/82/77/35/384827735.db2.gz ZREJUCAENSNLBV-MRVPVSSYSA-N 0 0 240.284 0.247 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000072187727 384799422 /nfs/dbraw/zinc/79/94/22/384799422.db2.gz CLWBOYICDCLTCK-SSDOTTSWSA-N 0 0 215.278 0.159 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H](C)C(C)C)C1 ZINC000309250079 384804775 /nfs/dbraw/zinc/80/47/75/384804775.db2.gz DPBMWECVTCDMHX-HBNTYKKESA-N 0 0 229.320 0.887 10 0 BCAERN CCO[C@]1(C(=O)NCCC[C@H](C)O)CCOC1 ZINC000401535542 384806643 /nfs/dbraw/zinc/80/66/43/384806643.db2.gz DRJHLTODKXOALX-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1COCCN1)CC(F)F ZINC000648194003 384813051 /nfs/dbraw/zinc/81/30/51/384813051.db2.gz QCLVICQSKWTKEX-HTQZYQBOSA-N 0 0 236.262 0.382 10 0 BCAERN CCO[C@]1(C(=O)NCC(=O)C2CC2)CCOC1 ZINC000644416169 384872770 /nfs/dbraw/zinc/87/27/70/384872770.db2.gz HWRBDFKIRLIRNV-GFCCVEGCSA-N 0 0 241.287 0.277 10 0 BCAERN c1nncn1CCCCNc1cnccn1 ZINC000301472066 384877652 /nfs/dbraw/zinc/87/76/52/384877652.db2.gz PUZGJIVEVJHZGZ-UHFFFAOYSA-N 0 0 218.264 0.960 10 0 BCAERN CC[C@H]1C[C@@H]1Nc1cncc(C(N)=O)n1 ZINC000301494204 384880671 /nfs/dbraw/zinc/88/06/71/384880671.db2.gz ANZYLNLXDMDJRZ-BQBZGAKWSA-N 0 0 206.249 0.786 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCC[C@@H]2O)cn1 ZINC000084227052 384852325 /nfs/dbraw/zinc/85/23/25/384852325.db2.gz KXNHKGGLOGOKEK-SCZZXKLOSA-N 0 0 223.276 0.311 10 0 BCAERN C[C@H](NC(N)=O)C(=O)N[C@H]1COc2ccccc21 ZINC000186573797 384853814 /nfs/dbraw/zinc/85/38/14/384853814.db2.gz KUCQQZYRMHOCSS-CBAPKCEASA-N 0 0 249.270 0.293 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)CC(C)=O)CCOC1 ZINC000644404450 384860473 /nfs/dbraw/zinc/86/04/73/384860473.db2.gz IDIMMXIWRGZRNX-BXKDBHETSA-N 0 0 243.303 0.666 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nn2c(nccc2=O)s1 ZINC000301150030 384864080 /nfs/dbraw/zinc/86/40/80/384864080.db2.gz JMWCHQVLKFJXCC-PHDIDXHHSA-N 0 0 222.273 0.971 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)NC2CCCC2)C1 ZINC000310164962 384867180 /nfs/dbraw/zinc/86/71/80/384867180.db2.gz SAWIARGAIAVQNS-WDEREUQCSA-N 0 0 242.319 0.720 10 0 BCAERN OC[C@H](O)CSc1ncnc2c1CCC2 ZINC000086659849 384890778 /nfs/dbraw/zinc/89/07/78/384890778.db2.gz VXXHALZJDLRQOL-ZETCQYMHSA-N 0 0 226.301 0.411 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000175329919 384891922 /nfs/dbraw/zinc/89/19/22/384891922.db2.gz ZUGAMQZQGZXVON-PSASIEDQSA-N 0 0 234.303 0.755 10 0 BCAERN C[C@H](NC(=O)c1c[nH]c(=S)[nH]1)[C@H]1CCCO1 ZINC000186886677 384892005 /nfs/dbraw/zinc/89/20/05/384892005.db2.gz URPZTTMZOZHWHD-POYBYMJQSA-N 0 0 241.316 0.996 10 0 BCAERN CSc1ccc(NCCNC(C)=O)nn1 ZINC000301563850 384894817 /nfs/dbraw/zinc/89/48/17/384894817.db2.gz VBSXJXWQSNBTES-UHFFFAOYSA-N 0 0 226.305 0.747 10 0 BCAERN Cc1nnc(NCCc2ncnn2C)s1 ZINC000301562935 384894850 /nfs/dbraw/zinc/89/48/50/384894850.db2.gz LFEHZVATGMKROZ-UHFFFAOYSA-N 0 0 224.293 0.630 10 0 BCAERN CC[C@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000290874393 384900775 /nfs/dbraw/zinc/90/07/75/384900775.db2.gz BFAHDUOVYGHHTQ-LURJTMIESA-N 0 0 220.236 0.029 10 0 BCAERN O=C(C1CC1)N1CCC[C@H](Cn2cncn2)C1 ZINC000127547899 384916551 /nfs/dbraw/zinc/91/65/51/384916551.db2.gz DBMDFAKVLZMXRV-JTQLQIEISA-N 0 0 234.303 0.927 10 0 BCAERN C[C@H](CO)CNc1nccc(N(C)C)n1 ZINC000301747827 384917671 /nfs/dbraw/zinc/91/76/71/384917671.db2.gz ZNBGDQQJZWXCRI-QMMMGPOBSA-N 0 0 210.281 0.583 10 0 BCAERN CC[C@]1(c2ccc(N)cc2)C[C@H](N)C(=O)NC1=O ZINC000095588086 384918663 /nfs/dbraw/zinc/91/86/63/384918663.db2.gz INRQAACYWIXGBF-GXFFZTMASA-N 0 0 247.298 0.290 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(CC(=O)OC(C)(C)C)C1 ZINC000367475728 384928312 /nfs/dbraw/zinc/92/83/12/384928312.db2.gz DSEWLBPPSRWGBZ-VHSXEESVSA-N 0 0 245.319 0.410 10 0 BCAERN Cc1cnc(NC[C@H]2CN3CCN2CC3)nc1C ZINC000301854859 384934487 /nfs/dbraw/zinc/93/44/87/384934487.db2.gz AOTKTRGERIWYPK-LBPRGKRZSA-N 0 0 247.346 0.505 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)CCO)CCOC1 ZINC000401596781 384966434 /nfs/dbraw/zinc/96/64/34/384966434.db2.gz WRYQGAQMMBTOAG-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN C[C@H]1C[C@H](O)CN(Cc2ncnn2C)C1 ZINC000401591339 384967102 /nfs/dbraw/zinc/96/71/02/384967102.db2.gz RIFYBVMYHAHRRJ-IUCAKERBSA-N 0 0 210.281 0.018 10 0 BCAERN COC(=O)[C@H](O)CNc1nc(C2CC2)ns1 ZINC000302182818 384977953 /nfs/dbraw/zinc/97/79/53/384977953.db2.gz SIXINSTYDRYXQG-ZCFIWIBFSA-N 0 0 243.288 0.361 10 0 BCAERN C[C@H](C[S@@](C)=O)Nc1nccnc1N(C)C ZINC000302199026 384979598 /nfs/dbraw/zinc/97/95/98/384979598.db2.gz QLCZJGJXCUOEGJ-VPTHRUTESA-N 0 0 242.348 0.722 10 0 BCAERN O=C(N[C@H]1CCCSC1)[C@@H]1CNC(=O)C1 ZINC000129147203 384981096 /nfs/dbraw/zinc/98/10/96/384981096.db2.gz VSIBGSCTSNLNFF-YUMQZZPRSA-N 0 0 228.317 0.134 10 0 BCAERN Cc1csc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)n1 ZINC000175996963 384990676 /nfs/dbraw/zinc/99/06/76/384990676.db2.gz TUSQSEVLHFHTLH-FSPLSTOPSA-N 0 0 239.300 0.915 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCCOCC1 ZINC000061919467 385003360 /nfs/dbraw/zinc/00/33/60/385003360.db2.gz JNFKZYIEYUGLIW-SECBINFHSA-N 0 0 201.266 0.818 10 0 BCAERN COCCCCCSC[C@@H](O)CO ZINC000177407811 385005882 /nfs/dbraw/zinc/00/58/82/385005882.db2.gz QTKHGBGHHOPZPR-VIFPVBQESA-N 0 0 208.323 0.890 10 0 BCAERN CN1CCN[C@H](S(=O)(=O)c2ccccc2)C1 ZINC000259282594 385011965 /nfs/dbraw/zinc/01/19/65/385011965.db2.gz RWWOZVPCANIMFH-LLVKDONJSA-N 0 0 240.328 0.321 10 0 BCAERN N[C@H](CO)c1noc(C(F)(F)Cl)n1 ZINC000156793156 385012051 /nfs/dbraw/zinc/01/20/51/385012051.db2.gz JKPGBBDOUXAXQR-UWTATZPHSA-N 0 0 213.571 0.350 10 0 BCAERN O=C1CCN(Cc2ccccn2)C(=O)C1 ZINC000086475950 385019426 /nfs/dbraw/zinc/01/94/26/385019426.db2.gz RFUBAYVXSUSXPX-UHFFFAOYSA-N 0 0 204.229 0.773 10 0 BCAERN OCCN1CCO[C@@H](c2nccs2)C1 ZINC000177699553 385084182 /nfs/dbraw/zinc/08/41/82/385084182.db2.gz CYSANWCWOWESID-MRVPVSSYSA-N 0 0 214.290 0.509 10 0 BCAERN Cc1nc(CNC(=O)N[C@H]2C[C@@H]2C)no1 ZINC000176345136 385067634 /nfs/dbraw/zinc/06/76/34/385067634.db2.gz BVRSBWYKDUBQDB-FSPLSTOPSA-N 0 0 210.237 0.586 10 0 BCAERN O=c1[nH]c(NCc2ccccc2)ncc1CCO ZINC000058823476 385025659 /nfs/dbraw/zinc/02/56/59/385025659.db2.gz ANKMNRSXYOWNCK-UHFFFAOYSA-N 0 0 245.282 0.917 10 0 BCAERN O=C([O-])[C@H]1CCC[N@@H+](C2CCS(=O)CC2)C1 ZINC000058825697 385029358 /nfs/dbraw/zinc/02/93/58/385029358.db2.gz ZYGXJXOJMVHKTP-CYWKSYIRSA-N 0 0 245.344 0.694 10 0 BCAERN NS(=O)(=O)CCc1cccc(F)c1F ZINC000156951143 385030546 /nfs/dbraw/zinc/03/05/46/385030546.db2.gz WQWFABPWRCGBQW-UHFFFAOYSA-N 0 0 221.228 0.796 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccoc2C)C1 ZINC000310536146 385110517 /nfs/dbraw/zinc/11/05/17/385110517.db2.gz RGKMGFBNPUJRIM-VHSXEESVSA-N 0 0 239.271 0.810 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2occc2C)C1 ZINC000310108543 385086005 /nfs/dbraw/zinc/08/60/05/385086005.db2.gz DQCVKKTVQGQSCQ-UWVGGRQHSA-N 0 0 239.271 0.810 10 0 BCAERN CCO[C@]1(C(=O)NCC2(CO)CC2)CCOC1 ZINC000401633686 385086482 /nfs/dbraw/zinc/08/64/82/385086482.db2.gz CPGQDGQJMSSVMI-GFCCVEGCSA-N 0 0 243.303 0.071 10 0 BCAERN CCO[C@]1(C(=O)N(C)C[C@@H](C)O)CCOC1 ZINC000401635383 385089790 /nfs/dbraw/zinc/08/97/90/385089790.db2.gz GXWMEQIKHPSKEF-MWLCHTKSSA-N 0 0 231.292 0.021 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2conc2C)C1 ZINC000402667861 385096561 /nfs/dbraw/zinc/09/65/61/385096561.db2.gz TXUAGMKKSGPSGY-DTWKUNHWSA-N 0 0 240.259 0.205 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC2CC2)C1 ZINC000308836082 385200691 /nfs/dbraw/zinc/20/06/91/385200691.db2.gz LICKTNBUNXIDHA-VHSXEESVSA-N 0 0 213.277 0.395 10 0 BCAERN CCc1cnc(CSC[C@@H](O)CO)o1 ZINC000530907368 385160743 /nfs/dbraw/zinc/16/07/43/385160743.db2.gz ZISIOBJKFGNQQA-ZETCQYMHSA-N 0 0 217.290 0.823 10 0 BCAERN Cc1cc(CC(=O)N2CCOC[C@@H]2C)no1 ZINC000062509690 385175531 /nfs/dbraw/zinc/17/55/31/385175531.db2.gz FOTDZWORFQNUSA-QMMMGPOBSA-N 0 0 224.260 0.773 10 0 BCAERN CCO[C@]1(C(=O)Nc2cnoc2)CCOC1 ZINC000401666376 385176630 /nfs/dbraw/zinc/17/66/30/385176630.db2.gz XOTZXXXHSDYKHH-SNVBAGLBSA-N 0 0 226.232 0.809 10 0 BCAERN CCO[C@@]1(C(=O)Nc2cnoc2)CCOC1 ZINC000401666373 385177450 /nfs/dbraw/zinc/17/74/50/385177450.db2.gz XOTZXXXHSDYKHH-JTQLQIEISA-N 0 0 226.232 0.809 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2ncccn2)C1 ZINC000308840674 385212276 /nfs/dbraw/zinc/21/22/76/385212276.db2.gz NGGZGNHSFDHYKL-RKDXNWHRSA-N 0 0 209.249 0.063 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@@H]2CCNCC2(F)F)C1 ZINC000336390230 385223720 /nfs/dbraw/zinc/22/37/20/385223720.db2.gz DYTQLBDPYAOWKC-BDAKNGLRSA-N 0 0 248.273 0.479 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](Cc2cscn2)C[NH2+]1 ZINC000199482611 385225322 /nfs/dbraw/zinc/22/53/22/385225322.db2.gz UDEHZRASWYDPBH-HTRCEHHLSA-N 0 0 212.274 0.748 10 0 BCAERN CN(Cc1cccs1)C(=O)[C@H]1CNC(=O)C1 ZINC000110344179 385229643 /nfs/dbraw/zinc/22/96/43/385229643.db2.gz PHIWFKQQCUCBQO-MRVPVSSYSA-N 0 0 238.312 0.843 10 0 BCAERN NC(=O)c1ccc(-c2ccncc2)[nH]c1=O ZINC000238551007 385257025 /nfs/dbraw/zinc/25/70/25/385257025.db2.gz RZBOVESQNXJZSU-UHFFFAOYSA-N 0 0 215.212 0.948 10 0 BCAERN CCC1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110361333 385232953 /nfs/dbraw/zinc/23/29/53/385232953.db2.gz WOYVXGOXFVIBDB-JTQLQIEISA-N 0 0 224.304 0.771 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCC1CC1)C(C)C ZINC000178396514 385243869 /nfs/dbraw/zinc/24/38/69/385243869.db2.gz RQADKOKLOLXUHX-SECBINFHSA-N 0 0 227.308 0.466 10 0 BCAERN c1nc2n(n1)C[C@H](Nc1cnccn1)CC2 ZINC000108947879 385246463 /nfs/dbraw/zinc/24/64/63/385246463.db2.gz OQOKROVBUFHXKT-MRVPVSSYSA-N 0 0 216.248 0.495 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000205624028 385251294 /nfs/dbraw/zinc/25/12/94/385251294.db2.gz GXQSOHGEMOLRES-RKDXNWHRSA-N 0 0 221.322 0.477 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC(C)C)C1 ZINC000308825468 385205174 /nfs/dbraw/zinc/20/51/74/385205174.db2.gz HVMGHJKWCNIDKF-VHSXEESVSA-N 0 0 215.293 0.641 10 0 BCAERN C[C@@H]1OCC[C@@]1(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300694256 385307662 /nfs/dbraw/zinc/30/76/62/385307662.db2.gz QONSZNVUUOQYGX-XPORZQOISA-N 0 0 239.315 0.689 10 0 BCAERN CC(=O)Nc1ccccc1N1CCC(=O)N1 ZINC000164796198 385308103 /nfs/dbraw/zinc/30/81/03/385308103.db2.gz KXYMUZKXKQCRHX-UHFFFAOYSA-N 0 0 219.244 0.886 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H]2CCSC2)CCOC1 ZINC000401703506 385273943 /nfs/dbraw/zinc/27/39/43/385273943.db2.gz FNJDNFKDBLYCLQ-KOLCDFICSA-N 0 0 245.344 0.804 10 0 BCAERN O=C1CCN(c2ccc(CCO)cc2)N1 ZINC000166815097 385286249 /nfs/dbraw/zinc/28/62/49/385286249.db2.gz LIKOWDCOCDXHHB-UHFFFAOYSA-N 0 0 206.245 0.463 10 0 BCAERN NCC(F)(F)CNc1ncc(F)cn1 ZINC000164938762 385332952 /nfs/dbraw/zinc/33/29/52/385332952.db2.gz AILJWRKVMRPZPY-UHFFFAOYSA-N 0 0 206.171 0.622 10 0 BCAERN COc1c(CN2CCOCC2)c(C)nn1C ZINC000154513669 385333289 /nfs/dbraw/zinc/33/32/89/385333289.db2.gz RRJGOTPYEFYBCA-UHFFFAOYSA-N 0 0 225.292 0.569 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000335360389 385348642 /nfs/dbraw/zinc/34/86/42/385348642.db2.gz WSHRVHTYMJZOEG-BDAKNGLRSA-N 0 0 215.293 0.641 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CCc1ccncn1 ZINC000192343761 385353173 /nfs/dbraw/zinc/35/31/73/385353173.db2.gz UEEVITIJDZUCKD-SCZZXKLOSA-N 0 0 205.261 0.934 10 0 BCAERN O=C(/C=C/c1ccco1)N1CCO[C@@H](CO)C1 ZINC000168318147 385362052 /nfs/dbraw/zinc/36/20/52/385362052.db2.gz ZZCYKCIZXYAMER-PGLGOXFNSA-N 0 0 237.255 0.513 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@@H](CO)C2)c(C)o1 ZINC000168321617 385363027 /nfs/dbraw/zinc/36/30/27/385363027.db2.gz AIJRPKPMCDXFBD-SNVBAGLBSA-N 0 0 239.271 0.730 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000110356268 385413447 /nfs/dbraw/zinc/41/34/47/385413447.db2.gz XYCGSDPCDNLRQB-RKDXNWHRSA-N 0 0 212.293 0.673 10 0 BCAERN O=C(NCC1CCCC1)[C@H]1CNC(=O)C1 ZINC000110433257 385420013 /nfs/dbraw/zinc/42/00/13/385420013.db2.gz UQTJMUCJEBWAGK-SECBINFHSA-N 0 0 210.277 0.429 10 0 BCAERN CCc1nnc(CN2CCCO[C@@H](C)C2)n1C ZINC000170764760 385444346 /nfs/dbraw/zinc/44/43/46/385444346.db2.gz WLZPBKJYISZVHT-JTQLQIEISA-N 0 0 238.335 0.988 10 0 BCAERN Cc1cncc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)c1 ZINC000281738661 385445101 /nfs/dbraw/zinc/44/51/01/385445101.db2.gz HJFCJWGJGFTTGN-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccccc1O ZINC000281773158 385449549 /nfs/dbraw/zinc/44/95/49/385449549.db2.gz JAVSAEWWLRJGNX-WCBMZHEXSA-N 0 0 248.282 0.789 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H](C[NH+](C)C)c1ccccc1 ZINC000171196233 385473202 /nfs/dbraw/zinc/47/32/02/385473202.db2.gz UBDNKVNBYRBUOD-ZDUSSCGKSA-N 0 0 249.358 0.967 10 0 BCAERN [NH3+]C[C@@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000257638185 385480597 /nfs/dbraw/zinc/48/05/97/385480597.db2.gz AKCLGTXNEITKCR-PHDIDXHHSA-N 0 0 210.199 0.792 10 0 BCAERN COc1c(CN2CCO[C@@H](C)C2)c(C)nn1C ZINC000179865500 385496285 /nfs/dbraw/zinc/49/62/85/385496285.db2.gz WEYRHZUGXPRYNA-VIFPVBQESA-N 0 0 239.319 0.958 10 0 BCAERN CSCCN1CCO[C@H](Cn2cccn2)C1 ZINC000171633835 385502460 /nfs/dbraw/zinc/50/24/60/385502460.db2.gz LRZDSYBHTJWEJK-NSHDSACASA-N 0 0 241.360 0.947 10 0 BCAERN CC[C@H](NC(=O)[C@H](C)SC)C(N)=O ZINC000291431553 385512221 /nfs/dbraw/zinc/51/22/21/385512221.db2.gz AJVOQNFAMAAQDT-WDSKDSINSA-N 0 0 204.295 0.118 10 0 BCAERN CC(C)S(=O)(=O)c1ncc(N)s1 ZINC000257962797 385516200 /nfs/dbraw/zinc/51/62/00/385516200.db2.gz YQNHUEKNFAGLCC-UHFFFAOYSA-N 0 0 206.292 0.907 10 0 BCAERN CC(C)c1nc(=NC[C@@H]2C[NH2+]C[C@@H]2O)s[n-]1 ZINC000643040218 385542234 /nfs/dbraw/zinc/54/22/34/385542234.db2.gz LONQSKOTMDYWDB-YUMQZZPRSA-N 0 0 242.348 0.076 10 0 BCAERN CC(C)(C)C[C@H](O)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000172308823 385528634 /nfs/dbraw/zinc/52/86/34/385528634.db2.gz JPYMQMYQKLSHGD-IUCAKERBSA-N 0 0 242.319 0.036 10 0 BCAERN CNc1cc(S(=O)(=O)NC)ccc1C ZINC000062796699 385563820 /nfs/dbraw/zinc/56/38/20/385563820.db2.gz UQNOIJZSLRSAPI-UHFFFAOYSA-N 0 0 214.290 0.945 10 0 BCAERN CNc1cccc(NS(N)(=O)=O)c1 ZINC000062796852 385565334 /nfs/dbraw/zinc/56/53/34/385565334.db2.gz UGEWVPMSOMCPGZ-UHFFFAOYSA-N 0 0 201.251 0.344 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCN2CCC[C@@H]2C1 ZINC000062941119 385646209 /nfs/dbraw/zinc/64/62/09/385646209.db2.gz ZSNWJXKCCZDUDM-VHSXEESVSA-N 0 0 212.293 0.630 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000306994295 385646836 /nfs/dbraw/zinc/64/68/36/385646836.db2.gz NEMYXPNWECAVGO-DTWKUNHWSA-N 0 0 221.322 0.571 10 0 BCAERN CCOC(=O)[C@@H]1C[C@@H]2CCN(C(C)=O)C[C@@H]2N1 ZINC000211653885 385689495 /nfs/dbraw/zinc/68/94/95/385689495.db2.gz ULFICFIHBQPZON-DCAQKATOSA-N 0 0 240.303 0.148 10 0 BCAERN COC(=O)[C@H]1Cc2c(N)cccc2CN1 ZINC000211855181 385698731 /nfs/dbraw/zinc/69/87/31/385698731.db2.gz DRXSLOSXFIYRLW-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN CCN1CCCCC[C@H]1S(N)(=O)=O ZINC000616621125 385712428 /nfs/dbraw/zinc/71/24/28/385712428.db2.gz LAYMZCXQUWQAHX-MRVPVSSYSA-N 0 0 206.311 0.497 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000230179368 385714552 /nfs/dbraw/zinc/71/45/52/385714552.db2.gz YFFUIVASWNGVOM-ONGXEEELSA-N 0 0 237.303 0.999 10 0 BCAERN CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)[O-] ZINC000309656645 385776809 /nfs/dbraw/zinc/77/68/09/385776809.db2.gz ZMPCVPGGVLZCPE-DTWKUNHWSA-N 0 0 226.276 0.156 10 0 BCAERN CCN(CC)c1c2oc(N)cc2n(O)[n+]1[O-] ZINC000216010918 385856428 /nfs/dbraw/zinc/85/64/28/385856428.db2.gz RYBMCIPJYOOIHR-UHFFFAOYSA-N 0 0 226.236 0.533 10 0 BCAERN CO[C@@]1(C(=O)N[C@H]2CCCSC2)CCOC1 ZINC000334453480 385800607 /nfs/dbraw/zinc/80/06/07/385800607.db2.gz LZYWDHAVZFTFTJ-ONGXEEELSA-N 0 0 245.344 0.804 10 0 BCAERN CC[C@H](CSC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000162203999 385804427 /nfs/dbraw/zinc/80/44/27/385804427.db2.gz KZZKYIYRIDQJEG-JGVFFNPUSA-N 0 0 230.333 0.380 10 0 BCAERN Cc1cnn(C)c1C(=O)c1cn(C)nn1 ZINC000306816795 385806658 /nfs/dbraw/zinc/80/66/58/385806658.db2.gz BIQJZIKCYMBQTD-UHFFFAOYSA-N 0 0 205.221 0.088 10 0 BCAERN C[C@@H](O)CNc1cnn(C)c1Br ZINC000575530062 385857814 /nfs/dbraw/zinc/85/78/14/385857814.db2.gz ASBCQZVORVSEPI-RXMQYKEDSA-N 0 0 234.097 0.975 10 0 BCAERN [NH3+]Cc1ccc(-n2cc(Cl)cn2)nn1 ZINC000051492459 385832766 /nfs/dbraw/zinc/83/27/66/385832766.db2.gz DTMFZWPMTSSDIV-UHFFFAOYSA-N 0 0 209.640 0.774 10 0 BCAERN CC1(C(=O)CSC[C@H](O)CO)CC1 ZINC000308310734 385854115 /nfs/dbraw/zinc/85/41/15/385854115.db2.gz RGTSRRRDEFEPBF-SSDOTTSWSA-N 0 0 204.291 0.442 10 0 BCAERN CC(=O)OC[C@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1C ZINC000215946093 385854151 /nfs/dbraw/zinc/85/41/51/385854151.db2.gz KAYVKWGNYSHXQI-QQRDMOCMSA-N 0 0 232.232 0.052 10 0 BCAERN C[C@@H](CO)Nc1cnn(C)c1Br ZINC000575532487 385885249 /nfs/dbraw/zinc/88/52/49/385885249.db2.gz WAQWHQCUCOGIOB-YFKPBYRVSA-N 0 0 234.097 0.975 10 0 BCAERN Cn1nnnc1-n1ccc(Br)n1 ZINC000307095404 385904600 /nfs/dbraw/zinc/90/46/00/385904600.db2.gz OTYVPPPWXYJPDQ-UHFFFAOYSA-N 0 0 229.041 0.158 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccon1 ZINC000616640546 385864910 /nfs/dbraw/zinc/86/49/10/385864910.db2.gz XIHYYHLRVQKDGO-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN CCS(=O)(=O)c1ncc(N)cc1C ZINC000052813843 385991605 /nfs/dbraw/zinc/99/16/05/385991605.db2.gz PGGBVUUPADKDPR-UHFFFAOYSA-N 0 0 200.263 0.766 10 0 BCAERN C[C@@]12CCCC[C@H]1CN2S(N)(=O)=O ZINC000575539797 385949979 /nfs/dbraw/zinc/94/99/79/385949979.db2.gz FFEJELQEOFAQEI-JGVFFNPUSA-N 0 0 204.295 0.454 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccnc(Cl)n2)C1 ZINC000051849385 385954364 /nfs/dbraw/zinc/95/43/64/385954364.db2.gz HUSNPAJPEBWQPP-LURJTMIESA-N 0 0 247.707 0.729 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CC2(C)C)C[C@@H]1C(N)=O ZINC000345054047 385963865 /nfs/dbraw/zinc/96/38/65/385963865.db2.gz MAKXIGOVGQVNHG-HRDYMLBCSA-N 0 0 224.304 0.612 10 0 BCAERN CCCN(CC(C)C)C(=O)[C@H](N)CC(N)=O ZINC000309252722 385998445 /nfs/dbraw/zinc/99/84/45/385998445.db2.gz OULYLRRSMAXMIX-SECBINFHSA-N 0 0 229.324 0.084 10 0 BCAERN CSCC(=O)N1C[C@H](O)CC[C@H]1C ZINC000306436870 385998465 /nfs/dbraw/zinc/99/84/65/385998465.db2.gz GWFRGZZEXAMICP-HTQZYQBOSA-N 0 0 203.307 0.721 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCC1(CO)COC1 ZINC000345190775 386056230 /nfs/dbraw/zinc/05/62/30/386056230.db2.gz AOOACKLJTMHCLD-VHSXEESVSA-N 0 0 227.304 0.548 10 0 BCAERN COC1(C(=O)N[C@H]2C[C@@H]2C)CCOCC1 ZINC000334421899 386028227 /nfs/dbraw/zinc/02/82/27/386028227.db2.gz BJKVJAZUPFVBQC-IUCAKERBSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@]1(C2N=NC(=S)N2)CCOC1 ZINC000306847234 386035963 /nfs/dbraw/zinc/03/59/63/386035963.db2.gz JNWMPJAPOCHIJZ-ZETCQYMHSA-N 0 0 201.251 0.355 10 0 BCAERN Cc1ccc([C@H](C)NCC(=O)NC(N)=O)o1 ZINC000037977104 386110795 /nfs/dbraw/zinc/11/07/95/386110795.db2.gz DPJOUPOKRPLACO-ZETCQYMHSA-N 0 0 225.248 0.434 10 0 BCAERN Cc1ccc([C@@H](C)NCC(=O)NC(N)=O)o1 ZINC000037977103 386111962 /nfs/dbraw/zinc/11/19/62/386111962.db2.gz DPJOUPOKRPLACO-SSDOTTSWSA-N 0 0 225.248 0.434 10 0 BCAERN Cc1ccc([C@H](C)N[C@@H](C)C(=O)NC(N)=O)o1 ZINC000037977815 386112183 /nfs/dbraw/zinc/11/21/83/386112183.db2.gz URDNDGHKZUEILE-YUMQZZPRSA-N 0 0 239.275 0.822 10 0 BCAERN O=C1CC2(CCC3(CC2)OCCO3)NN1 ZINC000575566569 386087369 /nfs/dbraw/zinc/08/73/69/386087369.db2.gz IJBQQPTYZHDHOX-UHFFFAOYSA-N 0 0 212.249 0.067 10 0 BCAERN CCO[C@@H]1C[C@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000340266394 386161307 /nfs/dbraw/zinc/16/13/07/386161307.db2.gz ZWGUTSOBFYCDOZ-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ncco1 ZINC000616648456 386167829 /nfs/dbraw/zinc/16/78/29/386167829.db2.gz MJMSTJVBSIJQCT-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@H]2CCCCO2)C1 ZINC000401894589 386188167 /nfs/dbraw/zinc/18/81/67/386188167.db2.gz JDLWMHJHGJHBSD-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN NC1(c2ccns2)COCCOC1 ZINC000575570364 386136831 /nfs/dbraw/zinc/13/68/31/386136831.db2.gz RZARITXMDNEBBW-UHFFFAOYSA-N 0 0 200.263 0.344 10 0 BCAERN Cc1cnn(CCNc2nc(C)nc(N)n2)c1 ZINC000310143988 386143775 /nfs/dbraw/zinc/14/37/75/386143775.db2.gz FAQCDMQPCKIQFQ-UHFFFAOYSA-N 0 0 233.279 0.379 10 0 BCAERN O=C(C1CCOCC1)N1CC(n2cccn2)C1 ZINC000585570306 386201644 /nfs/dbraw/zinc/20/16/44/386201644.db2.gz MFZOGCWXUCAVIR-UHFFFAOYSA-N 0 0 235.287 0.693 10 0 BCAERN CCN1CCCN(C(=O)[C@@H](C)COC)CC1=O ZINC000188074075 134489542 /nfs/dbraw/zinc/48/95/42/134489542.db2.gz NRWRXWWAFHPIQD-JTQLQIEISA-N 0 0 242.319 0.350 10 0 BCAERN O=C1CNC(=O)N1[C@@H]1COc2ccccc21 ZINC000226042972 386236185 /nfs/dbraw/zinc/23/61/85/386236185.db2.gz VYBJPUGBRPZQGP-MRVPVSSYSA-N 0 0 218.212 0.672 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@@H]1CC12CCCCC2 ZINC000180795298 386299440 /nfs/dbraw/zinc/29/94/40/386299440.db2.gz UKLPDUZMFDOTSE-RKDXNWHRSA-N 0 0 239.319 0.882 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)C[C@@H]1C ZINC000336670219 386315515 /nfs/dbraw/zinc/31/55/15/386315515.db2.gz IPLXNCHHLPRDSE-DTWKUNHWSA-N 0 0 225.296 0.209 10 0 BCAERN CC(C)n1nnnc1CN1CC[C@H](CCO)C1 ZINC000336682165 386342949 /nfs/dbraw/zinc/34/29/49/386342949.db2.gz CWXCUDXTOQHZGF-SNVBAGLBSA-N 0 0 239.323 0.458 10 0 BCAERN C[NH2+]C[C@@H]([NH3+])C[C@@H](CC(=O)[O-])C(F)(F)F ZINC000521400710 386452102 /nfs/dbraw/zinc/45/21/02/386452102.db2.gz CKWAUZMBYAYPFG-WDSKDSINSA-N 0 0 228.214 0.576 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2C[C@H](O)CC[C@H]2C)CO1 ZINC000399279452 386477290 /nfs/dbraw/zinc/47/72/90/386477290.db2.gz ZEWVZKDEKVVFDJ-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)Cn1ccnc(NC[C@@H](C)O)c1=O ZINC000061762878 386483437 /nfs/dbraw/zinc/48/34/37/386483437.db2.gz GMJTUCJYKZQBAZ-SECBINFHSA-N 0 0 225.292 0.692 10 0 BCAERN Nc1ncc2[nH]nc(Br)c2n1 ZINC000299889971 386497940 /nfs/dbraw/zinc/49/79/40/386497940.db2.gz RSGVWICXDFHJJK-UHFFFAOYSA-N 0 0 214.026 0.698 10 0 BCAERN Nc1nc(I)ns1 ZINC000299889172 386498512 /nfs/dbraw/zinc/49/85/12/386498512.db2.gz FKTMZKQRARAJNX-UHFFFAOYSA-N 0 0 227.030 0.725 10 0 BCAERN CN(C)c1ccc(NS(=O)(=O)N(C)C)cn1 ZINC000267189895 386506257 /nfs/dbraw/zinc/50/62/57/386506257.db2.gz OKOAGCIYYTWBGM-UHFFFAOYSA-N 0 0 244.320 0.366 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@@H]1CCC[C@@H](O)C1 ZINC000647972018 386515963 /nfs/dbraw/zinc/51/59/63/386515963.db2.gz GJNYFFFGJGVOHP-NXEZZACHSA-N 0 0 224.308 0.788 10 0 BCAERN C[C@@H](NC(=O)c1cccc(=O)[nH]1)[C@H]1CCCO1 ZINC000227878468 386520124 /nfs/dbraw/zinc/52/01/24/386520124.db2.gz USXKDSRWPJZGFI-PSASIEDQSA-N 0 0 236.271 0.672 10 0 BCAERN NNCc1ncccc1Br ZINC000231758330 386526273 /nfs/dbraw/zinc/52/62/73/386526273.db2.gz IENIPHSQNUBEOY-UHFFFAOYSA-N 0 0 202.055 0.807 10 0 BCAERN CO[C@H]1C[C@@H](C(N)=O)N(CCOCC(C)C)C1 ZINC000344563957 386527272 /nfs/dbraw/zinc/52/72/72/386527272.db2.gz HMLKTHKNYXXZNE-QWRGUYRKSA-N 0 0 244.335 0.234 10 0 BCAERN C[C@H](O)CCCN1CCn2ccnc2C1 ZINC000062256028 386577470 /nfs/dbraw/zinc/57/74/70/386577470.db2.gz VNTSGNNOBIFESA-JTQLQIEISA-N 0 0 209.293 0.860 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCCC[C@H]2O)nn1 ZINC000289846012 386581190 /nfs/dbraw/zinc/58/11/90/386581190.db2.gz UULUGFBPCDFUMO-PSASIEDQSA-N 0 0 238.291 0.096 10 0 BCAERN CN[C@H](C(N)=O)c1cc(F)c(F)c(F)c1 ZINC000062712555 386592381 /nfs/dbraw/zinc/59/23/81/386592381.db2.gz GCVMROOPCZMSCF-QMMMGPOBSA-N 0 0 218.178 0.850 10 0 BCAERN CC(C)(C)OC(=O)NC[C@]1(O)CC[S@](=O)C1 ZINC000238857185 386536774 /nfs/dbraw/zinc/53/67/74/386536774.db2.gz YGTOAKBGUICAFE-HWPZZCPQSA-N 0 0 249.332 0.395 10 0 BCAERN COC(=O)Cc1ccc(N)c(OC)c1N ZINC000575638358 386556301 /nfs/dbraw/zinc/55/63/01/386556301.db2.gz SFDQDKVMEJGMTQ-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)c1c(N)ccc([N+](=O)[O-])c1OC ZINC000575639784 386560042 /nfs/dbraw/zinc/56/00/42/386560042.db2.gz KFPINAMCURLHBC-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1ccc(O)c(OC)c1N ZINC000575639842 386564379 /nfs/dbraw/zinc/56/43/79/386564379.db2.gz ICWJNZRVNKQONZ-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN O=C1NCCN[C@H]1Cc1ccccc1Cl ZINC000015015332 386637180 /nfs/dbraw/zinc/63/71/80/386637180.db2.gz IOQVMQPLKZKPTN-JTQLQIEISA-N 0 0 224.691 0.971 10 0 BCAERN C[C@H]1CSC[C@@]12NC(=S)NC2=O ZINC000307469056 386675472 /nfs/dbraw/zinc/67/54/72/386675472.db2.gz NVBAARZOQQJTEP-MHTLYPKNSA-N 0 0 202.304 0.524 10 0 BCAERN C[C@@H]1CSC[C@@]12NC(=S)NC2=O ZINC000307469053 386676633 /nfs/dbraw/zinc/67/66/33/386676633.db2.gz NVBAARZOQQJTEP-CLZZGJSISA-N 0 0 202.304 0.524 10 0 BCAERN Cc1ccc(C(=O)NC[C@H](O)C(C)(C)C)nn1 ZINC000396483176 386766420 /nfs/dbraw/zinc/76/64/20/386766420.db2.gz HLOBLCDEFXMQAB-JTQLQIEISA-N 0 0 237.303 0.922 10 0 BCAERN CC[C@H]1CN(Cc2nnc(C)n2CC)C[C@H]1O ZINC000341034458 386826833 /nfs/dbraw/zinc/82/68/33/386826833.db2.gz MDCVLRYWFCRRIG-WDEREUQCSA-N 0 0 238.335 0.809 10 0 BCAERN Cc1ccncc1C(=O)N1CCO[C@H](CO)C1 ZINC000339942819 386827457 /nfs/dbraw/zinc/82/74/57/386827457.db2.gz ZRZOQFIEMJSGCI-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN N[C@]1(c2ccns2)CCS(=O)(=O)C1 ZINC000575453858 386829612 /nfs/dbraw/zinc/82/96/12/386829612.db2.gz KKNOQEQZMLGAMX-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN CCCCNC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040177238 386838734 /nfs/dbraw/zinc/83/87/34/386838734.db2.gz XBVNFNZJTHSYFN-DTWKUNHWSA-N 0 0 228.292 0.196 10 0 BCAERN CCCC1(C(=O)N2CCO[C@@H](CO)C2)CC1 ZINC000336673686 386846297 /nfs/dbraw/zinc/84/62/97/386846297.db2.gz UGPLSFXBGODLFD-SNVBAGLBSA-N 0 0 227.304 0.786 10 0 BCAERN CCC[C@H](N[C@@H](CC)C(N)=O)C(=O)OCC ZINC000336675556 386852290 /nfs/dbraw/zinc/85/22/90/386852290.db2.gz BLJGDPOLUIUOJH-IUCAKERBSA-N 0 0 230.308 0.572 10 0 BCAERN Cc1cnc(NC[C@](C)(O)c2cnn(C)c2)nc1 ZINC000301822735 386882206 /nfs/dbraw/zinc/88/22/06/386882206.db2.gz CBCXNHRTRNBUOZ-LBPRGKRZSA-N 0 0 247.302 0.838 10 0 BCAERN CC(C)CCNC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040177277 386903048 /nfs/dbraw/zinc/90/30/48/386903048.db2.gz KFOTTYXCKYSZRB-VHSXEESVSA-N 0 0 242.319 0.442 10 0 BCAERN Cc1nc(CN(C)c2ncnc3nc[nH]c32)no1 ZINC000302183797 386911398 /nfs/dbraw/zinc/91/13/98/386911398.db2.gz OPTACDRYRCNYHB-UHFFFAOYSA-N 0 0 245.246 0.681 10 0 BCAERN NS(=O)(=O)N1CCC(c2nccs2)CC1 ZINC000341547776 386923563 /nfs/dbraw/zinc/92/35/63/386923563.db2.gz JUJHJYXWDFPEBX-UHFFFAOYSA-N 0 0 247.345 0.526 10 0 BCAERN CC(C)COCCNc1ccc2nnnn2n1 ZINC000052456671 386926343 /nfs/dbraw/zinc/92/63/43/386926343.db2.gz GEQGLUHHVAQGAV-UHFFFAOYSA-N 0 0 236.279 0.604 10 0 BCAERN O=C(OCC(F)(F)F)N1CCO[C@@H](CO)C1 ZINC000094266178 386941378 /nfs/dbraw/zinc/94/13/78/386941378.db2.gz HSSVUTQUJMUXIT-ZCFIWIBFSA-N 0 0 243.181 0.378 10 0 BCAERN CCS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398766774 386989377 /nfs/dbraw/zinc/98/93/77/386989377.db2.gz FEPVMRXEQDQBPW-LPEHRKFASA-N 0 0 233.333 0.429 10 0 BCAERN O=C([C@@H]1CCOC1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398791436 386994452 /nfs/dbraw/zinc/99/44/52/386994452.db2.gz PWTNFEWQXVYWFL-USZNOCQGSA-N 0 0 239.315 0.642 10 0 BCAERN Cn1nc(Br)cc1CNN ZINC000575575664 387002489 /nfs/dbraw/zinc/00/24/89/387002489.db2.gz LZLHRFKGCIXJMD-UHFFFAOYSA-N 0 0 205.059 0.146 10 0 BCAERN Cn1c(Cl)cnc1[C@H]1CC(=O)NN1 ZINC000575461308 387030907 /nfs/dbraw/zinc/03/09/07/387030907.db2.gz YWPFYLCMXQWSIA-SCSAIBSYSA-N 0 0 200.629 0.139 10 0 BCAERN CC[C@@H]1N[C@@H](C)C(=O)N1C1CSC1 ZINC000575462260 387033435 /nfs/dbraw/zinc/03/34/35/387033435.db2.gz KCMWSJDBCCBQKD-POYBYMJQSA-N 0 0 200.307 0.658 10 0 BCAERN CC(C)[C@H](C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000096832824 387052802 /nfs/dbraw/zinc/05/28/02/387052802.db2.gz DXXRXOXRNVOCCX-BDAKNGLRSA-N 0 0 212.293 0.531 10 0 BCAERN C[C@@H]([NH3+])C1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000575434163 387058567 /nfs/dbraw/zinc/05/85/67/387058567.db2.gz MIBAMWLPOLXMEB-ZCFIWIBFSA-N 0 0 225.273 0.356 10 0 BCAERN COCCN1c2ccccc2[C@]2(CO2)C1=O ZINC000575434094 387058639 /nfs/dbraw/zinc/05/86/39/387058639.db2.gz FPXUTRRYFAAVDS-GFCCVEGCSA-N 0 0 219.240 0.905 10 0 BCAERN O[C@H]1CON(c2ccc(Br)nn2)C1 ZINC000575464744 387059164 /nfs/dbraw/zinc/05/91/64/387059164.db2.gz BGEQKBYHHPIPQV-RXMQYKEDSA-N 0 0 246.064 0.352 10 0 BCAERN CO[C@]1(C)C[C@H]1n1c(=O)[nH][nH]c1=S ZINC000575582929 387060690 /nfs/dbraw/zinc/06/06/90/387060690.db2.gz VFQLEMAPJYNNRE-CLZZGJSISA-N 0 0 201.251 0.622 10 0 BCAERN Cn1nnc(-c2nnc(Br)s2)n1 ZINC000575466367 387065128 /nfs/dbraw/zinc/06/51/28/387065128.db2.gz FESVYSLJZCZMPB-UHFFFAOYSA-N 0 0 247.081 0.491 10 0 BCAERN COCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398931158 387022515 /nfs/dbraw/zinc/02/25/15/387022515.db2.gz SRJCDVADEFUGAD-LPEHRKFASA-N 0 0 213.277 0.252 10 0 BCAERN O=S1(=O)CC(Cn2cc[nH]c2=S)C1 ZINC000575467214 387076243 /nfs/dbraw/zinc/07/62/43/387076243.db2.gz GKBGVTXRIGFASB-UHFFFAOYSA-N 0 0 218.303 0.216 10 0 BCAERN CC(C)CNC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000186727683 387128119 /nfs/dbraw/zinc/12/81/19/387128119.db2.gz KJOLRZDSAWGFRV-UHFFFAOYSA-N 0 0 239.319 0.562 10 0 BCAERN CC[C@@H]1CCCCN(S(N)(=O)=O)C1 ZINC000575589507 387192575 /nfs/dbraw/zinc/19/25/75/387192575.db2.gz HDXZXIDWECVELJ-MRVPVSSYSA-N 0 0 206.311 0.702 10 0 BCAERN CCCCNC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393292450 387153569 /nfs/dbraw/zinc/15/35/69/387153569.db2.gz AUMOKYNBRMGXBO-DTWKUNHWSA-N 0 0 227.308 0.753 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1cccc(OC)n1 ZINC000233697412 387157622 /nfs/dbraw/zinc/15/76/22/387157622.db2.gz VLTGZMWSTQZUCQ-VHSXEESVSA-N 0 0 240.259 0.014 10 0 BCAERN O=S1(=O)CCC2(CC[C@H](CO)O2)CC1 ZINC000306613939 387159090 /nfs/dbraw/zinc/15/90/90/387159090.db2.gz LMNDMJWUHDNVKK-MRVPVSSYSA-N 0 0 220.290 0.105 10 0 BCAERN COC(=O)[C@@]1(O)COc2ccccc2O1 ZINC000536951457 387163653 /nfs/dbraw/zinc/16/36/53/387163653.db2.gz QXPVUJORGLRDAN-SNVBAGLBSA-N 0 0 210.185 0.319 10 0 BCAERN CC(C)(C)Oc1nc2[nH]c(N)nn2c(=O)c1F ZINC000536952970 387165132 /nfs/dbraw/zinc/16/51/32/387165132.db2.gz GDNAEQVUIYQRMA-UHFFFAOYSA-N 0 0 241.226 0.147 10 0 BCAERN Cn1ccc(N2[C@@H](C[NH3+])CC[C@H]2C(=O)[O-])c1 ZINC000536955187 387167543 /nfs/dbraw/zinc/16/75/43/387167543.db2.gz PFGUPNGAIVTCBX-SCZZXKLOSA-N 0 0 223.276 0.406 10 0 BCAERN Cn1ccc(-c2nc(C(N)=O)cs2)n1 ZINC000536960203 387172575 /nfs/dbraw/zinc/17/25/75/387172575.db2.gz OCMIQLFKFPJSBX-UHFFFAOYSA-N 0 0 208.246 0.643 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H]1[C@@H]2O ZINC000575441141 387137471 /nfs/dbraw/zinc/13/74/71/387137471.db2.gz GQTQAVRMYQJYNG-FXQIFTODSA-N 0 0 215.249 0.365 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2cncc(F)c2)C1 ZINC000284524592 387202496 /nfs/dbraw/zinc/20/24/96/387202496.db2.gz JDJQRRVNHFVBHN-NWDGAFQWSA-N 0 0 240.278 0.802 10 0 BCAERN COC(=O)C1(CNC(=O)[C@@H]2CC[C@@H](C)O2)CC1 ZINC000187921960 387221357 /nfs/dbraw/zinc/22/13/57/387221357.db2.gz GLIGHVDOCMEXLB-BDAKNGLRSA-N 0 0 241.287 0.623 10 0 BCAERN CC(C)(O)C(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230102424 387253067 /nfs/dbraw/zinc/25/30/67/387253067.db2.gz FHWKKUYRSHRLGE-NXEZZACHSA-N 0 0 227.304 0.927 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc[nH]2)C1 ZINC000284942000 387234651 /nfs/dbraw/zinc/23/46/51/387234651.db2.gz VMGZZGMXDUQWFQ-DTWKUNHWSA-N 0 0 224.260 0.237 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCN(CCO)CC1 ZINC000230159449 387238376 /nfs/dbraw/zinc/23/83/76/387238376.db2.gz QTGSZDDQVWRQNP-NEPJUHHUSA-N 0 0 240.347 0.559 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCN(CCO)CC1 ZINC000230159457 387238555 /nfs/dbraw/zinc/23/85/55/387238555.db2.gz QTGSZDDQVWRQNP-VXGBXAGGSA-N 0 0 240.347 0.559 10 0 BCAERN C[C@H]1NCC(=O)N1CC1SCCS1 ZINC000575486725 387245964 /nfs/dbraw/zinc/24/59/64/387245964.db2.gz GQVBXAIKIGZVHL-LURJTMIESA-N 0 0 218.347 0.570 10 0 BCAERN O=C1CNCN1CC1SCCS1 ZINC000575486264 387251900 /nfs/dbraw/zinc/25/19/00/387251900.db2.gz BOYOQELEUWXBEW-UHFFFAOYSA-N 0 0 204.320 0.182 10 0 BCAERN Cc1nc(CN2C[C@H](F)C[C@H]2CO)no1 ZINC000372603682 387313204 /nfs/dbraw/zinc/31/32/04/387313204.db2.gz VYWMGYQRLCDCHU-SFYZADRCSA-N 0 0 215.228 0.283 10 0 BCAERN CC[C@H]1CCN(C(=O)[C@@H](C)NC(N)=O)C1 ZINC000120952529 387285244 /nfs/dbraw/zinc/28/52/44/387285244.db2.gz IJLDKRMZEBTBFS-SFYZADRCSA-N 0 0 213.281 0.302 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@H]1CCC(=O)N[C@@H]1C ZINC000392888663 387297788 /nfs/dbraw/zinc/29/77/88/387297788.db2.gz YAZHWICRRLSYAW-UTLUCORTSA-N 0 0 242.319 0.585 10 0 BCAERN Cc1noc([C@H]2C[C@@H](O)CN2CC2CC2)n1 ZINC000372394555 387298007 /nfs/dbraw/zinc/29/80/07/387298007.db2.gz OUPYHKNCZKBDJW-NXEZZACHSA-N 0 0 223.276 0.896 10 0 BCAERN CN(CC1CCOCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000121197286 387306236 /nfs/dbraw/zinc/30/62/36/387306236.db2.gz HSGGFYQYUMQFPR-JTQLQIEISA-N 0 0 240.303 0.008 10 0 BCAERN O=C1NCC[S@](=O)[C@H]1c1ccccc1 ZINC000575601590 387362314 /nfs/dbraw/zinc/36/23/14/387362314.db2.gz FAZHBQBWCKPWCG-XPTSAGLGSA-N 0 0 209.270 0.606 10 0 BCAERN NC(=O)c1cc(O)cc(O)c1Br ZINC000575685343 387370384 /nfs/dbraw/zinc/37/03/84/387370384.db2.gz DROYOWNZSGJNLA-UHFFFAOYSA-N 0 0 232.033 0.959 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]2C[C@@H]21)[C@H]1CCC(=O)NC1 ZINC000648601450 387374240 /nfs/dbraw/zinc/37/42/40/387374240.db2.gz RTDCZIFJWDGKKT-VPOLOUISSA-N 0 0 236.315 0.817 10 0 BCAERN O[C@H]1CSC[C@H]1Cc1csnn1 ZINC000306576277 387438176 /nfs/dbraw/zinc/43/81/76/387438176.db2.gz KHDHFTROQSGHPS-VDTYLAMSSA-N 0 0 202.304 0.805 10 0 BCAERN C[C@]1(C(F)F)CN(C(N)=S)CCO1 ZINC000575521802 387441503 /nfs/dbraw/zinc/44/15/03/387441503.db2.gz LMKJTZTVBOPKCP-SSDOTTSWSA-N 0 0 210.249 0.586 10 0 BCAERN O=C(NC[C@@]12C[C@@H]1COC2)C(F)(F)F ZINC000575520375 387446921 /nfs/dbraw/zinc/44/69/21/387446921.db2.gz MEYZADHMGQIEQO-IYSWYEEDSA-N 0 0 209.167 0.701 10 0 BCAERN CC(=O)CCC(=O)N1CC(n2cccn2)C1 ZINC000374377030 387447663 /nfs/dbraw/zinc/44/76/63/387447663.db2.gz HYSSHFOKZKZLFU-UHFFFAOYSA-N 0 0 221.260 0.636 10 0 BCAERN Cc1ccc(S(=O)(=O)N2C[C@H]2CO)cc1 ZINC000033962022 387406565 /nfs/dbraw/zinc/40/65/65/387406565.db2.gz BDBQXGZJGMVTGC-FTNKSUMCSA-N 0 0 227.285 0.360 10 0 BCAERN C[C@H](C(=O)c1ccncc1)N1CCOCC1 ZINC000584626179 387503906 /nfs/dbraw/zinc/50/39/06/387503906.db2.gz UGGUEMABAGCYSR-SNVBAGLBSA-N 0 0 220.272 0.985 10 0 BCAERN CC(C)CCNC(=O)NC[C@H]1CN(C)CCO1 ZINC000104799265 387524167 /nfs/dbraw/zinc/52/41/67/387524167.db2.gz HSYDAVBUWGZMQS-NSHDSACASA-N 0 0 243.351 0.662 10 0 BCAERN O=C1NCC[C@@H]1Nc1nsnc1Cl ZINC000575526771 387538332 /nfs/dbraw/zinc/53/83/32/387538332.db2.gz XSYGMMGYVKBUEO-VKHMYHEASA-N 0 0 218.669 0.492 10 0 BCAERN Cn1nc(CC2(F)CNC2)cc1Cl ZINC000575538889 387581126 /nfs/dbraw/zinc/58/11/26/387581126.db2.gz QNRALEIUPCKEIK-UHFFFAOYSA-N 0 0 203.648 0.928 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000575536921 387585195 /nfs/dbraw/zinc/58/51/95/387585195.db2.gz BDCVABCWVQUYHG-GJMOJQLCSA-N 0 0 202.275 0.646 10 0 BCAERN C[C@@H]1CC(F)(F)CCN1S(N)(=O)=O ZINC000575540825 387590092 /nfs/dbraw/zinc/59/00/92/387590092.db2.gz CHSQODFCAAAALX-RXMQYKEDSA-N 0 0 214.237 0.310 10 0 BCAERN CC1(S(=O)(=O)Nc2ncc[nH]2)CC1 ZINC000575540813 387590758 /nfs/dbraw/zinc/59/07/58/387590758.db2.gz XYMMOCFMOYCPJQ-UHFFFAOYSA-N 0 0 201.251 0.704 10 0 BCAERN Nc1c(Br)ccnc1CO ZINC000306347610 387594622 /nfs/dbraw/zinc/59/46/22/387594622.db2.gz DSLAITFSZIUZJK-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Nc1nc(=O)c(CCCCCCO)c(N)[nH]1 ZINC000013858985 387596613 /nfs/dbraw/zinc/59/66/13/387596613.db2.gz PCVDKHTWWIXXCP-UHFFFAOYSA-N 0 0 226.280 0.030 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2cccnn2)C1 ZINC000527531370 387602335 /nfs/dbraw/zinc/60/23/35/387602335.db2.gz BPCDXHHMGUEXBL-RKDXNWHRSA-N 0 0 221.260 0.320 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cccnn1 ZINC000527531571 387604054 /nfs/dbraw/zinc/60/40/54/387604054.db2.gz DKCMHQANFDFLSW-IUCAKERBSA-N 0 0 221.260 0.510 10 0 BCAERN CNc1ccc(C(=O)N2CC[C@@H](CCO)C2)cn1 ZINC000124370866 387615878 /nfs/dbraw/zinc/61/58/78/387615878.db2.gz ZMKOTGLPKYLNHS-JTQLQIEISA-N 0 0 249.314 0.968 10 0 BCAERN Cn1ncc(Br)c1[C@H]1COCC1=O ZINC000575531161 387552638 /nfs/dbraw/zinc/55/26/38/387552638.db2.gz MVMQHCCUZYMNGJ-YFKPBYRVSA-N 0 0 245.076 0.866 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1CCCC1)[C@@H]1CCCO1 ZINC000035735899 387553122 /nfs/dbraw/zinc/55/31/22/387553122.db2.gz CWVGONCBXZHCOP-QWRGUYRKSA-N 0 0 226.320 0.766 10 0 BCAERN C[C@@H]1CC[C@@H](NC(=S)NN)CS1 ZINC000575533672 387554518 /nfs/dbraw/zinc/55/45/18/387554518.db2.gz CZGRQSNLOKAPPA-PHDIDXHHSA-N 0 0 205.352 0.608 10 0 BCAERN C[C@H]1CC[C@@H](N2CNCC2=O)CS1 ZINC000575535064 387575579 /nfs/dbraw/zinc/57/55/79/387575579.db2.gz PVCCZRKBLHJOFO-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1cccnn1 ZINC000527536863 387632986 /nfs/dbraw/zinc/63/29/86/387632986.db2.gz WHBPFKYYDZOMSJ-IUCAKERBSA-N 0 0 221.260 0.462 10 0 BCAERN C[C@@H]1CC[C@H](NS(N)(=O)=O)CS1 ZINC000575547648 387642215 /nfs/dbraw/zinc/64/22/15/387642215.db2.gz OQBHQBIBWYITPZ-RITPCOANSA-N 0 0 210.324 0.064 10 0 BCAERN CC[C@@H]1N[C@@H](C)N(C2CSC2)C1=O ZINC000575550099 387642483 /nfs/dbraw/zinc/64/24/83/387642483.db2.gz OJVJRMBXVBGOQX-SVRRBLITSA-N 0 0 200.307 0.658 10 0 BCAERN Brc1ccn(Cc2nnc[nH]2)n1 ZINC000575548641 387645401 /nfs/dbraw/zinc/64/54/01/387645401.db2.gz HEEODNKEVICBDO-UHFFFAOYSA-N 0 0 228.053 0.812 10 0 BCAERN C[C@@H]1COC[C@H]1C1N=NC(=S)N1N ZINC000575549994 387649631 /nfs/dbraw/zinc/64/96/31/387649631.db2.gz RHIFDCMPZVPVNP-RFZPGFLSSA-N 0 0 200.267 0.031 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C1CSC1 ZINC000575553494 387658464 /nfs/dbraw/zinc/65/84/64/387658464.db2.gz VDJXZKSITVEROB-UHFFFAOYSA-N 0 0 218.665 0.890 10 0 BCAERN Cc1ccc(CS(N)(=O)=O)c(Cl)n1 ZINC000575558245 387696168 /nfs/dbraw/zinc/69/61/68/387696168.db2.gz MZCXUKIPYPVDGD-UHFFFAOYSA-N 0 0 220.681 0.832 10 0 BCAERN CC(C)S(=O)(=O)c1ncc(N)cn1 ZINC000306353237 387732509 /nfs/dbraw/zinc/73/25/09/387732509.db2.gz FYHPSOQARUIXQC-UHFFFAOYSA-N 0 0 201.251 0.241 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12COC[C@H]2C ZINC000575566922 387734369 /nfs/dbraw/zinc/73/43/69/387734369.db2.gz WRXCLLVIQSFPSD-NJUXHZRNSA-N 0 0 206.625 0.530 10 0 BCAERN C[C@H]1C(=O)NN[C@@]12CCCSCC2 ZINC000575567196 387736884 /nfs/dbraw/zinc/73/68/84/387736884.db2.gz OAKHHDPLRPBLOI-IONNQARKSA-N 0 0 200.307 0.913 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)[C@H]2CCCO2)C1 ZINC000163650899 387832131 /nfs/dbraw/zinc/83/21/31/387832131.db2.gz BJTHMWGPVNZWDR-KXUCPTDWSA-N 0 0 213.277 0.395 10 0 BCAERN COC(=O)c1c(N)cc(O)cc1[N+](=O)[O-] ZINC000575639415 387835248 /nfs/dbraw/zinc/83/52/48/387835248.db2.gz IOCJQTYQRIBHOK-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)c1ccc(N)c(OC)c1[N+](=O)[O-] ZINC000575639611 387837184 /nfs/dbraw/zinc/83/71/84/387837184.db2.gz IXUZCNOPLXNAJH-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1c(N)c(OC)ccc1O ZINC000575640658 387839595 /nfs/dbraw/zinc/83/95/95/387839595.db2.gz UKYHOVPVYMJTDE-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1cc(OC)c(O)cc1N ZINC000575640438 387839601 /nfs/dbraw/zinc/83/96/01/387839601.db2.gz OQEUOBPWHPSVQH-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1cc([N+](=O)[O-])c(OC)cc1N ZINC000575640748 387839979 /nfs/dbraw/zinc/83/99/79/387839979.db2.gz OOGUEWKIVNLENM-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(OC)c(N)cc1[N+](=O)[O-] ZINC000575641528 387844557 /nfs/dbraw/zinc/84/45/57/387844557.db2.gz VVYDDWQMWFJYFJ-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1c([N+](=O)[O-])ccc(N)c1OC ZINC000575641948 387845537 /nfs/dbraw/zinc/84/55/37/387845537.db2.gz ZORSONYPBILURW-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)C1CC1 ZINC000162016327 387846945 /nfs/dbraw/zinc/84/69/45/387846945.db2.gz HKEZENFPNFYKTR-WPRPVWTQSA-N 0 0 213.277 0.252 10 0 BCAERN CCOc1c(C#N)cc(C=O)cc1C(N)=O ZINC000575645654 387874306 /nfs/dbraw/zinc/87/43/06/387874306.db2.gz RKVZWPRCBGDCPE-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COC[C@@H](C)N1CCO[C@H](c2noc(C)n2)C1 ZINC000369373823 387864565 /nfs/dbraw/zinc/86/45/65/387864565.db2.gz FQSBVFOFMBPUCF-SCZZXKLOSA-N 0 0 241.291 0.786 10 0 BCAERN NC(=O)c1cc(Br)cnc1C(N)=O ZINC000575624066 387815303 /nfs/dbraw/zinc/81/53/03/387815303.db2.gz MZMKGOQRKGTPMS-UHFFFAOYSA-N 0 0 244.048 0.042 10 0 BCAERN CC(=O)NCC(=O)N[C@H]1COc2ccccc21 ZINC000194854409 387897792 /nfs/dbraw/zinc/89/77/92/387897792.db2.gz KFNXUQPHFYHXBU-JTQLQIEISA-N 0 0 234.255 0.372 10 0 BCAERN COc1cc(C#N)c(CO)c([N+](=O)[O-])c1 ZINC000575647917 387880951 /nfs/dbraw/zinc/88/09/51/387880951.db2.gz NEOGGJXZBNISOF-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc([N+](=O)[O-])c(C#N)cc1CO ZINC000575646658 387882664 /nfs/dbraw/zinc/88/26/64/387882664.db2.gz KHLPENHKSZZCBN-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CCOc1cc(C(N)=O)cc([N+](=O)[O-])c1C#N ZINC000575647651 387883876 /nfs/dbraw/zinc/88/38/76/387883876.db2.gz JAMVKZUTBZSPDV-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CN(C)CCO2)no1 ZINC000194620818 387887045 /nfs/dbraw/zinc/88/70/45/387887045.db2.gz RNSZVWIGGNBDNS-SECBINFHSA-N 0 0 239.275 0.043 10 0 BCAERN CC(C)CCC(=O)NC[C@H]1CN(C)CCO1 ZINC000194625645 387887593 /nfs/dbraw/zinc/88/75/93/387887593.db2.gz FRPDUYUDMXYFJR-NSHDSACASA-N 0 0 228.336 0.869 10 0 BCAERN CC[C@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000194618981 387888878 /nfs/dbraw/zinc/88/88/78/387888878.db2.gz AQJLVRRNPPETKA-UWVGGRQHSA-N 0 0 214.309 0.479 10 0 BCAERN Cc1cc(C)c(C(=O)Nc2nc[nH]n2)c(=O)[nH]1 ZINC000061844720 177849223 /nfs/dbraw/zinc/84/92/23/177849223.db2.gz RQSYBCSKRMGLIX-UHFFFAOYSA-N 0 0 233.231 0.362 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@@H]1COc2ccccc21 ZINC000195016510 387901944 /nfs/dbraw/zinc/90/19/44/387901944.db2.gz KUCQQZYRMHOCSS-VXNVDRBHSA-N 0 0 249.270 0.293 10 0 BCAERN COCC(=O)N1CC[C@H](Oc2ccccn2)C1 ZINC000238974290 387935876 /nfs/dbraw/zinc/93/58/76/387935876.db2.gz ZRQQAJLRTZYYQG-JTQLQIEISA-N 0 0 236.271 0.708 10 0 BCAERN Cc1nc(C[C@H]2CCCN(CC(N)=O)C2)no1 ZINC000195517791 387922929 /nfs/dbraw/zinc/92/29/29/387922929.db2.gz ZALOPQORGXWLML-SECBINFHSA-N 0 0 238.291 0.118 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H](O)C(F)(F)F ZINC000300357017 387943932 /nfs/dbraw/zinc/94/39/32/387943932.db2.gz TXZDJDFEVBLINI-VQVTYTSYSA-N 0 0 241.209 0.451 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCc3ncnn3C2)co1 ZINC000186883699 177814738 /nfs/dbraw/zinc/81/47/38/177814738.db2.gz IQNUAHADBYJJDV-JTQLQIEISA-N 0 0 246.270 0.924 10 0 BCAERN O=C1NCC[C@@H]1N1CC[C@H](Oc2cccnc2)C1 ZINC000245688975 387973217 /nfs/dbraw/zinc/97/32/17/387973217.db2.gz OLQVPQJBRYLYOE-RYUDHWBXSA-N 0 0 247.298 0.423 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccc(N)nc1 ZINC000169040308 388011320 /nfs/dbraw/zinc/01/13/20/388011320.db2.gz UOZLOPNGUIRERV-IONNQARKSA-N 0 0 221.260 0.571 10 0 BCAERN Cc1cc(C(=O)NC[C@H](C)O)ccc1N ZINC000035599123 177791973 /nfs/dbraw/zinc/79/19/73/177791973.db2.gz FXUCRLGOPFSIGZ-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN CC(C)CC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000082277341 388020343 /nfs/dbraw/zinc/02/03/43/388020343.db2.gz WAZGONDURIMSTL-GFCCVEGCSA-N 0 0 240.347 0.966 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccc[nH]1 ZINC000082277514 388020915 /nfs/dbraw/zinc/02/09/15/388020915.db2.gz SLTKMOCZRPTEMU-MRVPVSSYSA-N 0 0 207.233 0.023 10 0 BCAERN Cc1nnc(N[C@H]2CCCNC2=O)s1 ZINC000083584226 388055761 /nfs/dbraw/zinc/05/57/61/388055761.db2.gz DILAJOGIAXRECI-LURJTMIESA-N 0 0 212.278 0.537 10 0 BCAERN CCc1nnc(CN2CCCC[C@H]2CO)n1C ZINC000195070569 388089924 /nfs/dbraw/zinc/08/99/24/388089924.db2.gz RNSQDKNJHHFEOD-JTQLQIEISA-N 0 0 238.335 0.724 10 0 BCAERN CCc1nnc(CN2CCCC[C@@H]2CO)n1C ZINC000195070551 388090227 /nfs/dbraw/zinc/09/02/27/388090227.db2.gz RNSQDKNJHHFEOD-SNVBAGLBSA-N 0 0 238.335 0.724 10 0 BCAERN Cn1nccc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000085977543 388097370 /nfs/dbraw/zinc/09/73/70/388097370.db2.gz VSSQTOYCBANRGJ-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@@H](NC1=NCCS1)C(=O)N(C)C ZINC000042572553 388099262 /nfs/dbraw/zinc/09/92/62/388099262.db2.gz RFXPOLRJJVDTFX-ZCFIWIBFSA-N 0 0 201.295 0.156 10 0 BCAERN C[C@H](NC1=NC[C@@H](C)S1)C(=O)N(C)C ZINC000042572571 388099510 /nfs/dbraw/zinc/09/95/10/388099510.db2.gz CENYDZLYFJTABB-RQJHMYQMSA-N 0 0 215.322 0.544 10 0 BCAERN CCCNC(=O)[C@H]1CCNCC1(F)F ZINC000261528264 135153860 /nfs/dbraw/zinc/15/38/60/135153860.db2.gz LFDRIKSDBSOPEB-SSDOTTSWSA-N 0 0 206.236 0.757 10 0 BCAERN COCCC1(CNC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000164041641 388136334 /nfs/dbraw/zinc/13/63/34/388136334.db2.gz SPYUYSRGYGJAHI-VIFPVBQESA-N 0 0 240.303 0.055 10 0 BCAERN Cc1cnc([C@H](C)NCCn2cncn2)o1 ZINC000336662507 388260655 /nfs/dbraw/zinc/26/06/55/388260655.db2.gz OLLNYOJKPDZTHX-VIFPVBQESA-N 0 0 221.264 0.925 10 0 BCAERN O=C([N-]C[C@@H]1C[C@H](F)C[NH2+]1)C(F)(F)F ZINC000306635168 388255003 /nfs/dbraw/zinc/25/50/03/388255003.db2.gz YOEFQEDFGDZUFV-WHFBIAKZSA-N 0 0 214.162 0.365 10 0 BCAERN Cc1nnsc1C(=O)N1C[C@H](F)C[C@H]1CO ZINC000490377782 388237666 /nfs/dbraw/zinc/23/76/66/388237666.db2.gz HXQNHZIBUBHZHE-RQJHMYQMSA-N 0 0 245.279 0.391 10 0 BCAERN CC(C)Cc1nnc(CN2CCOC2=O)[nH]1 ZINC000065382081 388260367 /nfs/dbraw/zinc/26/03/67/388260367.db2.gz LOMGDPJBTIZLGZ-UHFFFAOYSA-N 0 0 224.264 0.955 10 0 BCAERN CNc1nc(NCCO)ncc1Br ZINC000130588973 388348262 /nfs/dbraw/zinc/34/82/62/388348262.db2.gz CVPYLXBGTDQVLB-UHFFFAOYSA-N 0 0 247.096 0.685 10 0 BCAERN CO[C@@]1(C(=O)Nc2cccnc2)CCOC1 ZINC000276455473 388349280 /nfs/dbraw/zinc/34/92/80/388349280.db2.gz OACQXKKNMDSVNE-NSHDSACASA-N 0 0 222.244 0.826 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccn(C)n2)CCOC1 ZINC000276443229 388349878 /nfs/dbraw/zinc/34/98/78/388349878.db2.gz MJWMJEUNSZVVOT-JTQLQIEISA-N 0 0 225.248 0.164 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CC(F)(F)CN1 ZINC000646417352 388353822 /nfs/dbraw/zinc/35/38/22/388353822.db2.gz GRDRZAHOWRXQRN-HLTSFMKQSA-N 0 0 248.273 0.403 10 0 BCAERN CNC(=O)CNc1cnn(C)c1Br ZINC000575521882 388358105 /nfs/dbraw/zinc/35/81/05/388358105.db2.gz QDSBGPRWANKZSN-UHFFFAOYSA-N 0 0 247.096 0.341 10 0 BCAERN CC(C)(Br)C(=O)N[C@@H]1CCNC1=O ZINC000575524383 388358769 /nfs/dbraw/zinc/35/87/69/388358769.db2.gz IOYXMWUKBBBKRF-RXMQYKEDSA-N 0 0 249.108 0.165 10 0 BCAERN C[C@H]1CN(S(C)(=O)=O)C[C@H](C)C1=O ZINC000575524234 388359123 /nfs/dbraw/zinc/35/91/23/388359123.db2.gz BUCOOGRDZBUYBR-BQBZGAKWSA-N 0 0 205.279 0.103 10 0 BCAERN C[C@H](CO)Sc1nc(NN)ncc1Cl ZINC000162954594 388366981 /nfs/dbraw/zinc/36/69/81/388366981.db2.gz KKIYWCGLLNQSAD-SCSAIBSYSA-N 0 0 234.712 0.889 10 0 BCAERN CCO[C@]1(C(=O)N[C@H]2CCOC2)CCOC1 ZINC000401654946 388379517 /nfs/dbraw/zinc/37/95/17/388379517.db2.gz RJHGUISBPLKDKY-GXSJLCMTSA-N 0 0 229.276 0.087 10 0 BCAERN Cc1ccc(NS(=O)(=O)N(C)C)nc1 ZINC000242940138 388402259 /nfs/dbraw/zinc/40/22/59/388402259.db2.gz HAYZRYCRGYPTHN-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN CCc1noc(CN[C@@H]2CCO[C@@H]2C)n1 ZINC000378665059 388480446 /nfs/dbraw/zinc/48/04/46/388480446.db2.gz AGZJYDCAYCYLEV-HTQZYQBOSA-N 0 0 211.265 0.899 10 0 BCAERN O=C(NC[C@@H]1CCCC1(F)F)[C@H]1CNC(=O)C1 ZINC000335416449 388449863 /nfs/dbraw/zinc/44/98/63/388449863.db2.gz NXQBEDHKRHJJPQ-SFYZADRCSA-N 0 0 246.257 0.674 10 0 BCAERN COC(=O)NCCOC(=O)[C@H]1C[C@H]1C1CC1 ZINC000176145849 388449980 /nfs/dbraw/zinc/44/99/80/388449980.db2.gz ABAPGUYGJUGLLL-IUCAKERBSA-N 0 0 227.260 0.932 10 0 BCAERN O=C(Nc1cccc2c1CCO2)[C@H]1CNC(=O)C1 ZINC000526026477 388454829 /nfs/dbraw/zinc/45/48/29/388454829.db2.gz FZSDFDUEIHDNSG-MRVPVSSYSA-N 0 0 246.266 0.696 10 0 BCAERN C[C@@H](NC(=O)C(=O)c1cnn(C)c1)C1CC1 ZINC000195156526 388461591 /nfs/dbraw/zinc/46/15/91/388461591.db2.gz QUQDIISICDPKQO-SSDOTTSWSA-N 0 0 221.260 0.518 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)COC(C)(C)C ZINC000337694140 388473732 /nfs/dbraw/zinc/47/37/32/388473732.db2.gz AFNSQQYMNNERPB-IUCAKERBSA-N 0 0 242.319 0.585 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337730322 388474027 /nfs/dbraw/zinc/47/40/27/388474027.db2.gz DBAABFCITIGXHM-PTRXPTGYSA-N 0 0 242.319 0.585 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337730739 388474112 /nfs/dbraw/zinc/47/41/12/388474112.db2.gz DBAABFCITIGXHM-SBMIAAHKSA-N 0 0 242.319 0.585 10 0 BCAERN COC[C@H](C)CC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337715487 388474197 /nfs/dbraw/zinc/47/41/97/388474197.db2.gz HCEBVWWRSXRKPV-OPRDCNLKSA-N 0 0 242.319 0.442 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCO[C@@H]1C ZINC000134587854 388477951 /nfs/dbraw/zinc/47/79/51/388477951.db2.gz USCYTWVATSPFHV-APPZFPTMSA-N 0 0 209.249 0.625 10 0 BCAERN COC(=O)c1ccc(N)c2c1OCCO2 ZINC000039087151 388407356 /nfs/dbraw/zinc/40/73/56/388407356.db2.gz YYDFBLDAFWLMSG-UHFFFAOYSA-N 0 0 209.201 0.827 10 0 BCAERN COC(=O)c1ccc(COCCO)cc1 ZINC000040177212 388412599 /nfs/dbraw/zinc/41/25/99/388412599.db2.gz DAFHXTWTKVEOMP-UHFFFAOYSA-N 0 0 210.229 0.982 10 0 BCAERN C[C@H]1[C@@H](O)CCC[N@@H+]1CCc1cnn(C)c1 ZINC000296512356 388423794 /nfs/dbraw/zinc/42/37/94/388423794.db2.gz ZQWVJGFEEHILAT-JQWIXIFHSA-N 0 0 223.320 0.808 10 0 BCAERN CC(C)[C@@H]1CCO[C@@H]1C(=O)N1CC(C)(O)C1 ZINC000648834608 388427407 /nfs/dbraw/zinc/42/74/07/388427407.db2.gz LNYATUFHTGWVCV-UWVGGRQHSA-N 0 0 227.304 0.641 10 0 BCAERN Cc1ccc(CCNC(=O)[C@H]2COCCN2)cn1 ZINC000166648723 388429723 /nfs/dbraw/zinc/42/97/23/388429723.db2.gz NCYFIUDVMQDFKJ-GFCCVEGCSA-N 0 0 249.314 0.037 10 0 BCAERN Cc1noc(-c2ccc(N3CC[C@@H](O)C3)nn2)n1 ZINC000070458436 388436674 /nfs/dbraw/zinc/43/66/74/388436674.db2.gz VPZBLRVFEJUAEL-MRVPVSSYSA-N 0 0 247.258 0.406 10 0 BCAERN CC[C@](C)(O)CN1C[C@@H](C)S(=O)(=O)[C@@H](C)C1 ZINC000352711635 388538040 /nfs/dbraw/zinc/53/80/40/388538040.db2.gz XBQPMNIWJDHSHT-AXFHLTTASA-N 0 0 249.376 0.655 10 0 BCAERN CC[C@@H](NC(=O)CC[C@@H]1CCOC1)C(N)=O ZINC000355271985 388545862 /nfs/dbraw/zinc/54/58/62/388545862.db2.gz LXRQEGISDMIUHZ-RKDXNWHRSA-N 0 0 228.292 0.183 10 0 BCAERN CO[C@@]1(C(=O)N2CCOC[C@H]2C)CCOC1 ZINC000355317214 388546404 /nfs/dbraw/zinc/54/64/04/388546404.db2.gz PHILEUDIAMHISI-KOLCDFICSA-N 0 0 229.276 0.039 10 0 BCAERN CC[C@H](NC(=O)CC[C@@H]1CCOC1)C(N)=O ZINC000355271965 388546412 /nfs/dbraw/zinc/54/64/12/388546412.db2.gz LXRQEGISDMIUHZ-BDAKNGLRSA-N 0 0 228.292 0.183 10 0 BCAERN CC[C@@H](NC(=O)C1CCSCC1)C(N)=O ZINC000355262433 388546471 /nfs/dbraw/zinc/54/64/71/388546471.db2.gz GSDNHLDIDXDIBZ-MRVPVSSYSA-N 0 0 230.333 0.510 10 0 BCAERN CO[C@@]1(C(=O)Nc2nncs2)CCOC1 ZINC000355479105 388546974 /nfs/dbraw/zinc/54/69/74/388546974.db2.gz UUZLQLQKXZBQJM-QMMMGPOBSA-N 0 0 229.261 0.282 10 0 BCAERN CO[C@]1(C(=O)NCC2(O)CCCC2)CCOC1 ZINC000356337600 388548200 /nfs/dbraw/zinc/54/82/00/388548200.db2.gz XOBNXVGWHYOBRS-GFCCVEGCSA-N 0 0 243.303 0.213 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H]([C@@H](C)O)C2)CCOC1 ZINC000356198637 388548240 /nfs/dbraw/zinc/54/82/40/388548240.db2.gz DTYBQFZOHBJEFV-CKYFFXLPSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C[C@H](C)O)CCOC1 ZINC000356225261 388548483 /nfs/dbraw/zinc/54/84/83/388548483.db2.gz RYIPWOJTWYMFMB-WCABBAIRSA-N 0 0 231.292 0.068 10 0 BCAERN CO[C@]1(C(=O)NCCC2(O)CCC2)CCOC1 ZINC000342630115 388497697 /nfs/dbraw/zinc/49/76/97/388497697.db2.gz KUMSPMKRLVRHLH-GFCCVEGCSA-N 0 0 243.303 0.213 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2cccc(C)n2)C1 ZINC000343329614 388500037 /nfs/dbraw/zinc/50/00/37/388500037.db2.gz CATPYKQYNLOVFW-MNOVXSKESA-N 0 0 222.288 0.976 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)Cc1ccn(C)n1 ZINC000648933086 388506364 /nfs/dbraw/zinc/50/63/64/388506364.db2.gz MEGJCAVIYUWXFX-ONGXEEELSA-N 0 0 237.303 0.334 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345295941 388510658 /nfs/dbraw/zinc/51/06/58/388510658.db2.gz FJAZIXMEKBBHEF-VWYCJHECSA-N 0 0 245.319 0.267 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC2(C)CC2)C1 ZINC000345338365 388510855 /nfs/dbraw/zinc/51/08/55/388510855.db2.gz YCXGQKGMNOPLGL-VHSXEESVSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@]1(C(=O)NCC2(SC)CC2)CCOC1 ZINC000345276893 388511136 /nfs/dbraw/zinc/51/11/36/388511136.db2.gz RNHNCWYSUDFKMA-LLVKDONJSA-N 0 0 245.344 0.804 10 0 BCAERN CCc1cnc(CN2C[C@H](O)C[C@@H]2CO)o1 ZINC000548116827 388514231 /nfs/dbraw/zinc/51/42/31/388514231.db2.gz GZOBTJYEYZUJGA-RKDXNWHRSA-N 0 0 226.276 0.165 10 0 BCAERN CCCCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345552192 388514852 /nfs/dbraw/zinc/51/48/52/388514852.db2.gz ZUVCXEVFQNMKFO-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H](CO)C(C)C)CCOC1 ZINC000345903797 388518633 /nfs/dbraw/zinc/51/86/33/388518633.db2.gz ZXSRYENLMUNSES-PWSUYJOCSA-N 0 0 245.319 0.173 10 0 BCAERN Cc1cnccc1C[N@@H+]1C[C@H](O)C[C@@H]1CO ZINC000528427344 388523854 /nfs/dbraw/zinc/52/38/54/388523854.db2.gz JXWXZJLFMOOKNE-VXGBXAGGSA-N 0 0 222.288 0.318 10 0 BCAERN CCC[C@@]1(NC(=O)[C@@H]2CNC(=O)C2)CCOC1 ZINC000356468747 388550238 /nfs/dbraw/zinc/55/02/38/388550238.db2.gz BUIZDZUBTZDUCH-JOYOIKCWSA-N 0 0 240.303 0.198 10 0 BCAERN CO[C@]1(C(=O)NCC2CCC2)CCOC1 ZINC000352529685 388537083 /nfs/dbraw/zinc/53/70/83/388537083.db2.gz FVRZWJPGUBCDSH-LLVKDONJSA-N 0 0 213.277 0.708 10 0 BCAERN CC[C@@H](Nc1ccc2nccnc2n1)C(N)=O ZINC000379214726 388597539 /nfs/dbraw/zinc/59/75/39/388597539.db2.gz GUDYKUJPKFKHIK-SSDOTTSWSA-N 0 0 231.259 0.074 10 0 BCAERN O=C(Nc1cccc(F)c1O)[C@@H]1CNC(=O)C1 ZINC000530006499 388603692 /nfs/dbraw/zinc/60/36/92/388603692.db2.gz PSUPAMTWODKMCI-LURJTMIESA-N 0 0 238.218 0.606 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CCNC(=O)C2)C[C@@H](C)O1 ZINC000245774446 388604244 /nfs/dbraw/zinc/60/42/44/388604244.db2.gz OHRQKGZWTBRPNG-BBBLOLIVSA-N 0 0 240.303 0.148 10 0 BCAERN COC1CC(C(=O)NCC2CC(O)C2)C1 ZINC000530087980 388606783 /nfs/dbraw/zinc/60/67/83/388606783.db2.gz ZXCHCZADPGVXPO-UHFFFAOYSA-N 0 0 213.277 0.299 10 0 BCAERN NC(=O)c1cccc(C(=O)NCC2CC(O)C2)c1 ZINC000530092188 388607553 /nfs/dbraw/zinc/60/75/53/388607553.db2.gz KGURYPWMBSMOAK-UHFFFAOYSA-N 0 0 248.282 0.286 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@H](C)OC ZINC000187660932 388610810 /nfs/dbraw/zinc/61/08/10/388610810.db2.gz IFPAKRKIAMDWOX-GZMMTYOYSA-N 0 0 229.276 0.575 10 0 BCAERN CO[C@]1(C(=O)N2CCO[C@H](C)C2)CCOC1 ZINC000357872830 388553512 /nfs/dbraw/zinc/55/35/12/388553512.db2.gz BTVPDPWTQNZOGT-MWLCHTKSSA-N 0 0 229.276 0.039 10 0 BCAERN C[C@]1(CO)C[N@H+]([C@H]2CCOC2)C[C@@]1(C)CO ZINC000528754327 388565729 /nfs/dbraw/zinc/56/57/29/388565729.db2.gz KMESYYOTNNZMJX-SDDRHHMPSA-N 0 0 229.320 0.088 10 0 BCAERN CNC(=O)[C@H](NC(=O)COC(C)(C)C)C(C)C ZINC000183382909 388569969 /nfs/dbraw/zinc/56/99/69/388569969.db2.gz GWHDMSSNSQBDRH-SNVBAGLBSA-N 0 0 244.335 0.688 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1cccnn1 ZINC000528843612 388578547 /nfs/dbraw/zinc/57/85/47/388578547.db2.gz YGKROTLLTPCQGL-VHSXEESVSA-N 0 0 235.287 0.758 10 0 BCAERN CC[C@@H]1CN([C@H](C)COC)CC[N@@H+]1C[C@H](C)O ZINC000247486935 388665223 /nfs/dbraw/zinc/66/52/23/388665223.db2.gz KQNHTKITLCQYRA-FRRDWIJNSA-N 0 0 244.379 0.798 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CCOCC1CC1 ZINC000189319401 388631085 /nfs/dbraw/zinc/63/10/85/388631085.db2.gz GAZFMAUCLMWYAV-SNVBAGLBSA-N 0 0 226.320 0.623 10 0 BCAERN O=C(C1CCCC1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000403990745 388631622 /nfs/dbraw/zinc/63/16/22/388631622.db2.gz JEYUOQPYLAYKIM-RYUDHWBXSA-N 0 0 238.331 0.766 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCNC(=O)CC1 ZINC000191208944 388661312 /nfs/dbraw/zinc/66/13/12/388661312.db2.gz LTPYNVOTKJDKDX-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CCc1nnc(CN2C[C@H](C)OC[C@H]2C)n1C ZINC000249855842 388734425 /nfs/dbraw/zinc/73/44/25/388734425.db2.gz DBZBHANBAIRNPV-ZJUUUORDSA-N 0 0 238.335 0.987 10 0 BCAERN CNC(=O)NC(=O)CN[C@@H](C)c1ccc(C)o1 ZINC000194708775 388741361 /nfs/dbraw/zinc/74/13/61/388741361.db2.gz YZTKYFOCVURHCU-QMMMGPOBSA-N 0 0 239.275 0.694 10 0 BCAERN C[C@@H](NC(=O)Cc1cnn(C)c1)C1CC1 ZINC000194767833 388742154 /nfs/dbraw/zinc/74/21/54/388742154.db2.gz SGLLQJQCQVBVDW-MRVPVSSYSA-N 0 0 207.277 0.877 10 0 BCAERN N[C@@]1(c2ccns2)CCS(=O)(=O)C1 ZINC000575453873 388752764 /nfs/dbraw/zinc/75/27/64/388752764.db2.gz KKNOQEQZMLGAMX-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN CCN1C(=O)C[C@@H](CO)[C@H]1c1cccnc1 ZINC000399795759 388702694 /nfs/dbraw/zinc/70/26/94/388702694.db2.gz SMQMOYAXAWTUKQ-CMPLNLGQSA-N 0 0 220.272 0.983 10 0 BCAERN C[C@H](CCNC(N)=O)NC(=O)OC(C)(C)C ZINC000195464309 388709954 /nfs/dbraw/zinc/70/99/54/388709954.db2.gz AJRJQNSBOPAESC-SSDOTTSWSA-N 0 0 231.296 0.958 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)NCCOC)C1 ZINC000194136905 388724422 /nfs/dbraw/zinc/72/44/22/388724422.db2.gz FBVISMRUJINTKA-JTQLQIEISA-N 0 0 229.324 0.416 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@@H]1CCO[C@@H](C)C1 ZINC000226703016 388726337 /nfs/dbraw/zinc/72/63/37/388726337.db2.gz HDXQSPUJIBHROD-AEJSXWLSSA-N 0 0 214.309 0.798 10 0 BCAERN CC[C@](C)(CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226720755 388727892 /nfs/dbraw/zinc/72/78/92/388727892.db2.gz JLAYLBORTDNJAK-IQJOONFLSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cc(=O)[nH]c([O-])c1-[n+]1ccccc1 ZINC000005116194 177711845 /nfs/dbraw/zinc/71/18/45/177711845.db2.gz HYBSZKBDXBJNKG-UHFFFAOYSA-O 0 0 203.221 0.666 10 0 BCAERN O[C@H](c1cnsc1)[C@H]1COCCN1 ZINC000575449488 388729919 /nfs/dbraw/zinc/72/99/19/388729919.db2.gz PBWVALTXEMOWLV-HTQZYQBOSA-N 0 0 200.263 0.165 10 0 BCAERN O[C@H](c1cnsc1)[C@@H]1COCCN1 ZINC000575449489 388730819 /nfs/dbraw/zinc/73/08/19/388730819.db2.gz PBWVALTXEMOWLV-JGVFFNPUSA-N 0 0 200.263 0.165 10 0 BCAERN CCSCC[C@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000127792528 388731468 /nfs/dbraw/zinc/73/14/68/388731468.db2.gz OYVTXXFMTJNEFY-DTWKUNHWSA-N 0 0 244.360 0.770 10 0 BCAERN CO[C@@]1(CNC(=O)OC(C)C)CCOC1 ZINC000127791747 388731631 /nfs/dbraw/zinc/73/16/31/388731631.db2.gz XIRQPMCBPMHEEE-SNVBAGLBSA-N 0 0 217.265 0.927 10 0 BCAERN O=c1[nH][nH]c(=S)n1CC1CSC1 ZINC000575449771 388731974 /nfs/dbraw/zinc/73/19/74/388731974.db2.gz PSSIHFCUCHYKRU-UHFFFAOYSA-N 0 0 203.292 0.635 10 0 BCAERN CO[C@]1(CNC(=O)OC(C)C)CCOC1 ZINC000127792023 388732169 /nfs/dbraw/zinc/73/21/69/388732169.db2.gz XIRQPMCBPMHEEE-JTQLQIEISA-N 0 0 217.265 0.927 10 0 BCAERN C[C@H]1CN(C[C@@H]2CNC(=O)O2)CCC1=O ZINC000229511967 388791863 /nfs/dbraw/zinc/79/18/63/388791863.db2.gz VAAXJMVDZORJSC-YUMQZZPRSA-N 0 0 212.249 0.006 10 0 BCAERN Cn1ncc(Br)c1CNC=O ZINC000575454427 388764046 /nfs/dbraw/zinc/76/40/46/388764046.db2.gz SAUZZZNAJVDJNV-UHFFFAOYSA-N 0 0 218.054 0.429 10 0 BCAERN NC(=O)c1ccc(C(=O)NCC2CC(O)C2)cc1 ZINC000091525384 388764959 /nfs/dbraw/zinc/76/49/59/388764959.db2.gz KCJKONIMLLNVLF-UHFFFAOYSA-N 0 0 248.282 0.286 10 0 BCAERN Cn1ncc(I)n1 ZINC000575455487 388774906 /nfs/dbraw/zinc/77/49/06/388774906.db2.gz JAEOMUZKBJTDHF-UHFFFAOYSA-N 0 0 208.990 0.420 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@]1(C)CCOC1 ZINC000128654196 388779150 /nfs/dbraw/zinc/77/91/50/388779150.db2.gz LGVVGIPEQAYAEL-ATZCPNFKSA-N 0 0 228.292 0.642 10 0 BCAERN CC1(C)[C@H](CO)[C@]12CCS(=O)(=O)C2 ZINC000301030540 388845298 /nfs/dbraw/zinc/84/52/98/388845298.db2.gz UPQHNCAGSNHIRO-IONNQARKSA-N 0 0 204.291 0.440 10 0 BCAERN COC(C)(C)C(=O)N1CC[C@H](CCO)C1 ZINC000230185554 388818959 /nfs/dbraw/zinc/81/89/59/388818959.db2.gz KISOUFLBEFKCAS-SECBINFHSA-N 0 0 215.293 0.642 10 0 BCAERN O=S1(=O)CC[C@H](Nc2cnsc2)C1 ZINC000575465130 388834437 /nfs/dbraw/zinc/83/44/37/388834437.db2.gz IAKDAMUCGKVQRM-LURJTMIESA-N 0 0 218.303 0.742 10 0 BCAERN C[C@H](Nc1cnn(C)c1Cl)C(N)=O ZINC000575466832 388837874 /nfs/dbraw/zinc/83/78/74/388837874.db2.gz JRTIUHHWRLXJNQ-BYPYZUCNSA-N 0 0 202.645 0.359 10 0 BCAERN Cn1ncc(N2CCC(=O)C2)c1Br ZINC000575469439 388842757 /nfs/dbraw/zinc/84/27/57/388842757.db2.gz GGWGOFAICBNLQM-UHFFFAOYSA-N 0 0 244.092 0.962 10 0 BCAERN O=C([N-]C[C@@H]1CCC2(C[NH2+]C2)O1)C(F)(F)F ZINC000575478902 388861985 /nfs/dbraw/zinc/86/19/85/388861985.db2.gz BHHHAQKSURJBCY-LURJTMIESA-N 0 0 238.209 0.186 10 0 BCAERN C(C[N@@H+]1CC[C@H]2OCCN[C@H]2C1)[C@H]1CCOC1 ZINC000404010145 388939551 /nfs/dbraw/zinc/93/95/51/388939551.db2.gz PPWGUDZZXZQTKE-RWMBFGLXSA-N 0 0 240.347 0.476 10 0 BCAERN CC[C@@H](C)CNc1ccn(CC(N)=O)n1 ZINC000268726011 389002883 /nfs/dbraw/zinc/00/28/83/389002883.db2.gz MJSRNYHQAQJXTE-MRVPVSSYSA-N 0 0 210.281 0.826 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1ccncn1 ZINC000275105550 389051432 /nfs/dbraw/zinc/05/14/32/389051432.db2.gz DKALNRPKGRCYQH-VIFPVBQESA-N 0 0 223.276 0.613 10 0 BCAERN Cc1c(O)cccc1O[C@H](C)C(=O)NC(N)=O ZINC000036896552 177622900 /nfs/dbraw/zinc/62/29/00/177622900.db2.gz BBSSKTJRLJUFHX-SSDOTTSWSA-N 0 0 238.243 0.663 10 0 BCAERN NC(=O)CN1CCSc2ccc(N)cc21 ZINC000038051520 132346154 /nfs/dbraw/zinc/34/61/54/132346154.db2.gz GMYNYVITIDEIFA-UHFFFAOYSA-N 0 0 223.301 0.666 10 0 BCAERN Nc1cnc(N2CCCC[C@@H]2CCO)nc1 ZINC000040455121 132347801 /nfs/dbraw/zinc/34/78/01/132347801.db2.gz XCLVEKMDUUIHNR-SNVBAGLBSA-N 0 0 222.292 0.800 10 0 BCAERN CCN(CC(=O)NC(C)C)C(=O)COC ZINC000057160251 169720789 /nfs/dbraw/zinc/72/07/89/169720789.db2.gz BFOIVEXLLMLIRB-UHFFFAOYSA-N 0 0 216.281 0.006 10 0 BCAERN CCN(CC(=O)NC(C)C)c1ncc(N)cn1 ZINC000042388118 169721957 /nfs/dbraw/zinc/72/19/57/169721957.db2.gz WVWUPDZJTFAQNV-UHFFFAOYSA-N 0 0 237.307 0.410 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CC[C@H](O)CC2)CCOC1 ZINC000402375712 533360545 /nfs/dbraw/zinc/36/05/45/533360545.db2.gz ISOMYUOYBQMBIK-CKYFFXLPSA-N 0 0 243.303 0.212 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2cncc(O)c2)C1 ZINC000401767829 533670562 /nfs/dbraw/zinc/67/05/62/533670562.db2.gz VLNGGELSSWNNQK-LDYMZIIASA-N 0 0 236.271 0.630 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccncc1 ZINC000084446546 322835316 /nfs/dbraw/zinc/83/53/16/322835316.db2.gz LABAVKDXKLDGHV-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN C[C@@]1(CO)CCCN(c2ccnc(C(N)=O)c2)C1 ZINC000132876393 132237035 /nfs/dbraw/zinc/23/70/35/132237035.db2.gz CUJIZCNPXLWUFD-CYBMUJFWSA-N 0 0 249.314 0.779 10 0 BCAERN C[C@@H]1CCN(c2cc(Cl)nc(N)n2)C[C@@H]1O ZINC000092978003 132238365 /nfs/dbraw/zinc/23/83/65/132238365.db2.gz JGZMHDJPXLXVJX-RQJHMYQMSA-N 0 0 242.710 0.919 10 0 BCAERN C[C@H]1CCN(c2nccc(N(C)C)n2)C[C@H]1O ZINC000301948281 132258935 /nfs/dbraw/zinc/25/89/35/132258935.db2.gz BHOWXMSIYIFOJE-VHSXEESVSA-N 0 0 236.319 0.750 10 0 BCAERN CC1CCN(c2nccc3n[nH]c(=O)n32)CC1 ZINC000057330113 132301267 /nfs/dbraw/zinc/30/12/67/132301267.db2.gz QRURKTUHVIPWPD-UHFFFAOYSA-N 0 0 233.275 0.654 10 0 BCAERN C[C@H]1CCN(c2cc(Cl)nc(N)n2)C[C@H]1O ZINC000299891178 132308354 /nfs/dbraw/zinc/30/83/54/132308354.db2.gz JGZMHDJPXLXVJX-NKWVEPMBSA-N 0 0 242.710 0.919 10 0 BCAERN OC[C@H](O)CN1CCCc2ccccc21 ZINC000005939585 132308861 /nfs/dbraw/zinc/30/88/61/132308861.db2.gz BWABCSDNVLLIEQ-LLVKDONJSA-N 0 0 207.273 0.792 10 0 BCAERN NC(=O)c1cnc(N2CCCCC2)nc1N ZINC000076901449 132309388 /nfs/dbraw/zinc/30/93/88/132309388.db2.gz KTCBOKRAZOWQCV-UHFFFAOYSA-N 0 0 221.264 0.148 10 0 BCAERN [NH3+]C[C@@H](C(=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000077427959 132309718 /nfs/dbraw/zinc/30/97/18/132309718.db2.gz GLXRUBNEYNDTHG-LBPRGKRZSA-N 0 0 249.314 0.221 10 0 BCAERN [NH3+]C[C@H](C(=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000077427962 132309938 /nfs/dbraw/zinc/30/99/38/132309938.db2.gz GLXRUBNEYNDTHG-GFCCVEGCSA-N 0 0 249.314 0.221 10 0 BCAERN C[C@H]1NC(=O)CN(c2ccccc2)C1=O ZINC000083096420 132310752 /nfs/dbraw/zinc/31/07/52/132310752.db2.gz RCJQRRKONBTDID-MRVPVSSYSA-N 0 0 204.229 0.538 10 0 BCAERN O=C([O-])c1cncc(N2CC[NH2+]CC2)c1 ZINC000082717104 132310754 /nfs/dbraw/zinc/31/07/54/132310754.db2.gz PQECYSYLGSJDNV-UHFFFAOYSA-N 0 0 207.233 0.189 10 0 BCAERN OCC1=C(CO)N(O)c2ccccc2N1O ZINC000033940227 132312285 /nfs/dbraw/zinc/31/22/85/132312285.db2.gz SDNLUQBJOMUUFC-UHFFFAOYSA-N 0 0 224.216 0.288 10 0 BCAERN O=C1CNc2cc(N3CCOCC3)ccc2N1 ZINC000001654712 132314535 /nfs/dbraw/zinc/31/45/35/132314535.db2.gz FKRRSRIVFUELDS-UHFFFAOYSA-N 0 0 233.271 0.887 10 0 BCAERN COC(=O)CN1C(=O)CSc2ncccc21 ZINC000004057514 132316005 /nfs/dbraw/zinc/31/60/05/132316005.db2.gz TWOFUCIHBHRFKJ-UHFFFAOYSA-N 0 0 238.268 0.693 10 0 BCAERN Cc1nc(Cl)nc(N2CCOCC2)c1N ZINC000004243311 132316306 /nfs/dbraw/zinc/31/63/06/132316306.db2.gz KXLKCFIONLTQLC-UHFFFAOYSA-N 0 0 228.683 0.857 10 0 BCAERN CCC(=O)N1CCN(c2ccc(N)cn2)CC1 ZINC000011568705 132319553 /nfs/dbraw/zinc/31/95/53/132319553.db2.gz AMWDPINYRIBIPC-UHFFFAOYSA-N 0 0 234.303 0.722 10 0 BCAERN CN(C)C(=O)CN1c2ccc(N)cc2OCC1=O ZINC000011568821 132319800 /nfs/dbraw/zinc/31/98/00/132319800.db2.gz DFCAXXJOMIPXBG-UHFFFAOYSA-N 0 0 249.270 0.082 10 0 BCAERN O=C1COc2ccccc2N1C[C@@H]1CO1 ZINC000019387180 132324556 /nfs/dbraw/zinc/32/45/56/132324556.db2.gz QWVKXCICPDRDRO-MRVPVSSYSA-N 0 0 205.213 0.811 10 0 BCAERN NC(=S)c1ccnc(N2CCOCC2)c1 ZINC000019517859 132326009 /nfs/dbraw/zinc/32/60/09/132326009.db2.gz QKXURZUZJRFMCP-UHFFFAOYSA-N 0 0 223.301 0.552 10 0 BCAERN NC(=O)CN1CCCc2cc(N)ccc21 ZINC000019875181 132328891 /nfs/dbraw/zinc/32/88/91/132328891.db2.gz WYCSGRSDEAAIPW-UHFFFAOYSA-N 0 0 205.261 0.507 10 0 BCAERN O=Cc1ccccc1N1CCNC(=O)C1 ZINC000020079134 132329949 /nfs/dbraw/zinc/32/99/49/132329949.db2.gz VFJUMAHPGWPHON-UHFFFAOYSA-N 0 0 204.229 0.435 10 0 BCAERN C[C@@H]1COCCN1c1cc2c(cc1N)CC(=O)N2 ZINC000035774239 132339106 /nfs/dbraw/zinc/33/91/06/132339106.db2.gz MOGDBBDNZNVFCO-MRVPVSSYSA-N 0 0 247.298 0.989 10 0 BCAERN Nc1ccc(N2CCC[C@H](O)C2)c2nonc21 ZINC000035675751 132339147 /nfs/dbraw/zinc/33/91/47/132339147.db2.gz PAAYGCBCDZDERG-ZETCQYMHSA-N 0 0 234.259 0.766 10 0 BCAERN Nc1ccc(N2CCC[C@@H](O)C2)c2nonc21 ZINC000035675757 132339186 /nfs/dbraw/zinc/33/91/86/132339186.db2.gz PAAYGCBCDZDERG-SSDOTTSWSA-N 0 0 234.259 0.766 10 0 BCAERN COc1nc(N2CCOC[C@@H]2C)ccc1N ZINC000035774338 132339329 /nfs/dbraw/zinc/33/93/29/132339329.db2.gz IINHMGWOSSEYOG-QMMMGPOBSA-N 0 0 223.276 0.898 10 0 BCAERN Nc1cc(N2CCS(=O)(=O)CC2)ccc1F ZINC000036948300 132343008 /nfs/dbraw/zinc/34/30/08/132343008.db2.gz HFOXSCYTUAPZAP-UHFFFAOYSA-N 0 0 244.291 0.643 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)N1CCCc2ccccc21 ZINC000037623241 132344986 /nfs/dbraw/zinc/34/49/86/132344986.db2.gz AMALPJQMFWMPQX-SNVBAGLBSA-N 0 0 247.298 0.169 10 0 BCAERN Nc1c(N2CCCC2)ncnc1N1CCOCC1 ZINC000040724203 132348390 /nfs/dbraw/zinc/34/83/90/132348390.db2.gz NYDMNYMMEFNSAR-UHFFFAOYSA-N 0 0 249.318 0.496 10 0 BCAERN CNC(=O)[C@H]1CCCCN1c1ccc(N)nc1 ZINC000042420748 132351533 /nfs/dbraw/zinc/35/15/33/132351533.db2.gz SPOINDMJPBLIMP-SNVBAGLBSA-N 0 0 234.303 0.769 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1c1ncc(N)cn1 ZINC000042420866 132351541 /nfs/dbraw/zinc/35/15/41/132351541.db2.gz WPUAYCHHJPQMMT-VIFPVBQESA-N 0 0 235.291 0.164 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)CN1c1ncccc1N ZINC000042427746 132351967 /nfs/dbraw/zinc/35/19/67/132351967.db2.gz HSWJYGCKWIUKSW-BDAKNGLRSA-N 0 0 234.303 0.754 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)CN1c1ncccc1N ZINC000042427747 132351998 /nfs/dbraw/zinc/35/19/98/132351998.db2.gz HSWJYGCKWIUKSW-IUCAKERBSA-N 0 0 234.303 0.754 10 0 BCAERN CC[C@H]1COCCN1c1ccc(N)cc1C(N)=O ZINC000044376065 132354043 /nfs/dbraw/zinc/35/40/43/132354043.db2.gz RYIZAEWNDILKLZ-JTQLQIEISA-N 0 0 249.314 0.983 10 0 BCAERN C[C@@H](O)c1ccccc1N1C(=O)COCC1=O ZINC000049550822 132356292 /nfs/dbraw/zinc/35/62/92/132356292.db2.gz WOZNBSSRLUSQNK-MRVPVSSYSA-N 0 0 235.239 0.630 10 0 BCAERN CCc1ccc(N2CC(=O)NC(=O)C2)cc1 ZINC000049816653 132358131 /nfs/dbraw/zinc/35/81/31/132358131.db2.gz FFUJUJWYECXFHF-UHFFFAOYSA-N 0 0 218.256 0.712 10 0 BCAERN [NH3+]C1CCN(c2cccc(C(=O)[O-])n2)CC1 ZINC000051043502 132359776 /nfs/dbraw/zinc/35/97/76/132359776.db2.gz KAISDFRSKJXBFU-UHFFFAOYSA-N 0 0 221.260 0.707 10 0 BCAERN Nc1ccc(F)cc1N1CCS(=O)(=O)CC1 ZINC000052120602 132362016 /nfs/dbraw/zinc/36/20/16/132362016.db2.gz CEYUEGYZCHQJEK-UHFFFAOYSA-N 0 0 244.291 0.643 10 0 BCAERN Cc1cc(N)cnc1N1CCC[C@@H](O)C1 ZINC000052812683 132362514 /nfs/dbraw/zinc/36/25/14/132362514.db2.gz INPKPVGEZHQKRE-SNVBAGLBSA-N 0 0 207.277 0.933 10 0 BCAERN O=C([O-])c1cccc(F)c1N1CC[NH2+]CC1 ZINC000054189700 132363896 /nfs/dbraw/zinc/36/38/96/132363896.db2.gz ATRIONHLWADUOT-UHFFFAOYSA-N 0 0 224.235 0.934 10 0 BCAERN C[C@@H]1CNC(=O)N(c2cccc(N)c2)C1=O ZINC000054335001 132364016 /nfs/dbraw/zinc/36/40/16/132364016.db2.gz XWWLFNDVVLNYCY-SSDOTTSWSA-N 0 0 219.244 0.961 10 0 BCAERN C[C@H]1CCCN(c2ncc(CCO)c(=O)[nH]2)C1 ZINC000058823443 132368398 /nfs/dbraw/zinc/36/83/98/132368398.db2.gz SOIXRQVUXOLFOY-VIFPVBQESA-N 0 0 237.303 0.541 10 0 BCAERN CCOc1cc(N2CCNC(=O)[C@H]2C)ccc1N ZINC000104238652 132435468 /nfs/dbraw/zinc/43/54/68/132435468.db2.gz FAJDYSCMBWCXGS-SECBINFHSA-N 0 0 249.314 0.992 10 0 BCAERN CO[C@H](C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000055280579 133509513 /nfs/dbraw/zinc/50/95/13/133509513.db2.gz HJGKWUUIGOVNIJ-IWSPIJDZSA-N 0 0 201.266 0.705 10 0 BCAERN COC[C@H](C)CC(=O)N1CC[C@H](CCO)C1 ZINC000162960698 133539241 /nfs/dbraw/zinc/53/92/41/133539241.db2.gz XRHCAMJAXGILHH-GHMZBOCLSA-N 0 0 229.320 0.890 10 0 BCAERN CC(C)CCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093094 133546693 /nfs/dbraw/zinc/54/66/93/133546693.db2.gz QBORROBZUHRSHS-SNVBAGLBSA-N 0 0 215.293 0.642 10 0 BCAERN C[C@]1(O)CCN(C(=O)N2CCSCC2)C1 ZINC000334175097 133575704 /nfs/dbraw/zinc/57/57/04/133575704.db2.gz CEFZWDCSYSPKDR-JTQLQIEISA-N 0 0 230.333 0.612 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1(C)CCC1 ZINC000334749510 133731023 /nfs/dbraw/zinc/73/10/23/133731023.db2.gz DTUKROOSIKPEDE-DTWKUNHWSA-N 0 0 224.304 0.960 10 0 BCAERN Cc1cc(=O)[nH]cc1C(=O)N1CCOC[C@@H]1C ZINC000335776232 133900536 /nfs/dbraw/zinc/90/05/36/133900536.db2.gz RSBXBIVXKHPYAU-VIFPVBQESA-N 0 0 236.271 0.957 10 0 BCAERN C[C@@]1(F)CCN(C(=O)[C@]2(O)CCSC2)C1 ZINC000335938914 134013726 /nfs/dbraw/zinc/01/37/26/134013726.db2.gz DDBCUYGWMUAJCR-ZJUUUORDSA-N 0 0 233.308 0.815 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)[C@H]1CCCOC1 ZINC000336005781 134048790 /nfs/dbraw/zinc/04/87/90/134048790.db2.gz VJTQCVKFFAPXPD-ZJUUUORDSA-N 0 0 233.333 0.980 10 0 BCAERN CC1(CS(=O)(=O)N2C[C@@H]3CCC[C@@H]32)COC1 ZINC000336078690 134074268 /nfs/dbraw/zinc/07/42/68/134074268.db2.gz TZHHSUMDHXOLEH-UWVGGRQHSA-N 0 0 245.344 0.837 10 0 BCAERN O=C(N1C[C@@H]2CCC[C@H]21)N1CCOCC1 ZINC000336125780 134093176 /nfs/dbraw/zinc/09/31/76/134093176.db2.gz GYYFLRGDQPPONB-VHSXEESVSA-N 0 0 210.277 0.923 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCc2c[nH]nc2C1 ZINC000170268364 134252447 /nfs/dbraw/zinc/25/24/47/134252447.db2.gz BNUTWCLHZLXDTB-QMMMGPOBSA-N 0 0 229.305 0.206 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCc2c[nH]nc2C1 ZINC000170268362 134252460 /nfs/dbraw/zinc/25/24/60/134252460.db2.gz BNUTWCLHZLXDTB-MRVPVSSYSA-N 0 0 229.305 0.206 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@H]1C1CCC1 ZINC000170853032 134254192 /nfs/dbraw/zinc/25/41/92/134254192.db2.gz FAYAHUOWYUQYRK-SCZZXKLOSA-N 0 0 239.319 0.834 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@@H](C)C1 ZINC000171434378 134257949 /nfs/dbraw/zinc/25/79/49/134257949.db2.gz WTJJZQCIPMIYGU-BDAKNGLRSA-N 0 0 201.266 0.516 10 0 BCAERN COC[C@H](C)C(=O)N1CCCO[C@H](C)C1 ZINC000171471278 134258736 /nfs/dbraw/zinc/25/87/36/134258736.db2.gz HTVHSQZKICNUIZ-VHSXEESVSA-N 0 0 215.293 0.906 10 0 BCAERN CSCCN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173760793 134274966 /nfs/dbraw/zinc/27/49/66/134274966.db2.gz UCXZZAJSYMXBEO-SECBINFHSA-N 0 0 242.348 0.849 10 0 BCAERN CCONC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000173766947 134277574 /nfs/dbraw/zinc/27/75/74/134277574.db2.gz JHOOOSHKFUTECQ-SNVBAGLBSA-N 0 0 243.307 0.054 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)[C@@H]1C ZINC000176989684 134295531 /nfs/dbraw/zinc/29/55/31/134295531.db2.gz WGNCWOWMERVRAU-IWSPIJDZSA-N 0 0 210.277 0.379 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1cnccn1 ZINC000177520840 134298577 /nfs/dbraw/zinc/29/85/77/134298577.db2.gz WFHCMUWUTCQMJC-QMMMGPOBSA-N 0 0 244.258 0.333 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCn3ncnc32)on1 ZINC000177574818 134300453 /nfs/dbraw/zinc/30/04/53/134300453.db2.gz FURVYBSYCIFRSX-MRVPVSSYSA-N 0 0 247.258 0.839 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCCOC2)O1 ZINC000178234557 134305309 /nfs/dbraw/zinc/30/53/09/134305309.db2.gz ITXHLXBLXFUKTH-OPRDCNLKSA-N 0 0 213.277 0.849 10 0 BCAERN CCO[C@@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178720736 134310343 /nfs/dbraw/zinc/31/03/43/134310343.db2.gz QABXETSOXPPXLV-DTWKUNHWSA-N 0 0 230.308 0.298 10 0 BCAERN CC[C@@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178714883 134310356 /nfs/dbraw/zinc/31/03/56/134310356.db2.gz MDIHPOIOMKMNTA-RKDXNWHRSA-N 0 0 214.309 0.919 10 0 BCAERN Cc1cnc([C@H](C)NCC(=O)N(C)C)o1 ZINC000220894002 134313087 /nfs/dbraw/zinc/31/30/87/134313087.db2.gz YIELBKSFAZXOJI-QMMMGPOBSA-N 0 0 211.265 0.722 10 0 BCAERN CNC(=O)[C@H](NC(=O)COCC1CC1)C(C)C ZINC000178706681 134313100 /nfs/dbraw/zinc/31/31/00/134313100.db2.gz DPURITPZLJNFDG-LLVKDONJSA-N 0 0 242.319 0.300 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCCn3ncnc32)c1 ZINC000179066056 134314436 /nfs/dbraw/zinc/31/44/36/134314436.db2.gz ZLUSBOOMHSSMSS-MRVPVSSYSA-N 0 0 246.274 0.277 10 0 BCAERN COCc1nc(CN2[C@H](C)COC[C@@H]2C)no1 ZINC000182501847 134345364 /nfs/dbraw/zinc/34/53/64/134345364.db2.gz NYHZAEBVVPYBAH-DTORHVGOSA-N 0 0 241.291 0.825 10 0 BCAERN CC[C@](NC(=O)[C@@H](C)COC)(C(N)=O)C(C)C ZINC000182555874 134345819 /nfs/dbraw/zinc/34/58/19/134345819.db2.gz CVMIKCDAVIFKDW-JOYOIKCWSA-N 0 0 244.335 0.675 10 0 BCAERN Cc1cc(=O)c(C(=O)Nc2ccc(N)nc2)c[nH]1 ZINC000226243054 134361845 /nfs/dbraw/zinc/36/18/45/134361845.db2.gz UNHKEXVBEBSMOA-UHFFFAOYSA-N 0 0 244.254 0.913 10 0 BCAERN Cc1cnc([C@H](C)NS(C)(=O)=O)o1 ZINC000226556034 134366084 /nfs/dbraw/zinc/36/60/84/134366084.db2.gz VCMSFIJHXPLKLB-LURJTMIESA-N 0 0 204.251 0.593 10 0 BCAERN CCCOCC(=O)N1CCn2ccnc2C1 ZINC000226956039 134371200 /nfs/dbraw/zinc/37/12/00/134371200.db2.gz PIAWFZWUDYIMKM-UHFFFAOYSA-N 0 0 223.276 0.652 10 0 BCAERN CCC[C@@H](C)C(=O)N1CC(NC(=O)COC)C1 ZINC000185245874 134375712 /nfs/dbraw/zinc/37/57/12/134375712.db2.gz SZQBVMSPFZNLDD-SECBINFHSA-N 0 0 242.319 0.396 10 0 BCAERN OCC[C@@H]1CCN(Cc2nnnn2C2CC2)C1 ZINC000227574723 134385492 /nfs/dbraw/zinc/38/54/92/134385492.db2.gz LTMSWTXBYQUURW-VIFPVBQESA-N 0 0 237.307 0.212 10 0 BCAERN C[C@H](CO)N(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000227939625 134399471 /nfs/dbraw/zinc/39/94/71/134399471.db2.gz JTHWDBSFTTXULO-HLTSFMKQSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@H](O)CCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000228668503 134420819 /nfs/dbraw/zinc/42/08/19/134420819.db2.gz PCJHEFQTUPNJHW-IVZWLZJFSA-N 0 0 215.293 0.831 10 0 BCAERN Nc1ccc(CC(=O)Nc2nncs2)nc1 ZINC000229600209 134460966 /nfs/dbraw/zinc/46/09/66/134460966.db2.gz QELHOQFKNAUNKS-UHFFFAOYSA-N 0 0 235.272 0.697 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCCCS(N)(=O)=O ZINC000230170601 134486339 /nfs/dbraw/zinc/48/63/39/134486339.db2.gz OTRHKGQHASFDJH-DTWKUNHWSA-N 0 0 248.348 0.217 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1=COCCC1 ZINC000188836967 134538007 /nfs/dbraw/zinc/53/80/07/134538007.db2.gz XTAURMNMJOKHLL-VIFPVBQESA-N 0 0 238.287 0.418 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1ccccn1 ZINC000188879648 134538568 /nfs/dbraw/zinc/53/85/68/134538568.db2.gz YJFQYXKJBVTOHZ-VIFPVBQESA-N 0 0 233.271 0.432 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1ccncc1 ZINC000188879692 134538629 /nfs/dbraw/zinc/53/86/29/134538629.db2.gz IJLDFYYGVOCPEN-VIFPVBQESA-N 0 0 233.271 0.432 10 0 BCAERN CS[C@@H](C)CC(=O)N1CCCNC(=O)[C@H]1C ZINC000188944111 134540536 /nfs/dbraw/zinc/54/05/36/134540536.db2.gz FBXOUHOLQZOMIP-DTWKUNHWSA-N 0 0 244.360 0.865 10 0 BCAERN COC(=O)[C@H](NCC(C)(C)O)C1CC1 ZINC000231788999 134545467 /nfs/dbraw/zinc/54/54/67/134545467.db2.gz VWCADMORMBBNMX-MRVPVSSYSA-N 0 0 201.266 0.299 10 0 BCAERN CC[C@@H](C)NC(=O)N1CCCNC(=O)[C@H]1C ZINC000191143356 134569191 /nfs/dbraw/zinc/56/91/91/134569191.db2.gz UAARHXAZJCVUOJ-RKDXNWHRSA-N 0 0 227.308 0.705 10 0 BCAERN CCCNC(=O)CNC(=O)[C@H]1CCCO[C@@H]1C ZINC000191249436 134570694 /nfs/dbraw/zinc/57/06/94/134570694.db2.gz KECVKUAUFZIGRW-ZJUUUORDSA-N 0 0 242.319 0.444 10 0 BCAERN COC[C@H](C)C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000131302434 134629113 /nfs/dbraw/zinc/62/91/13/134629113.db2.gz ZHYBBFXHMTWVKJ-GUBZILKMSA-N 0 0 215.293 0.905 10 0 BCAERN CC(C)c1nc2n(n1)C[C@@H](NC(N)=O)CC2 ZINC000154825203 134679259 /nfs/dbraw/zinc/67/92/59/134679259.db2.gz QIBCEJHMYDVGFE-ZETCQYMHSA-N 0 0 223.280 0.385 10 0 BCAERN O=C([C@@H]1CCCO1)N1CCC[C@H]1CCCO ZINC000052758647 134710395 /nfs/dbraw/zinc/71/03/95/134710395.db2.gz ZJQUZOKMMFFBMA-QWRGUYRKSA-N 0 0 227.304 0.929 10 0 BCAERN COc1ccnc(NC[C@@H](C)[S@](C)=O)n1 ZINC000159871937 134792707 /nfs/dbraw/zinc/79/27/07/134792707.db2.gz JHUJCSDFPRXSCS-KWKYVRJSSA-N 0 0 229.305 0.664 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](CCO)C1 ZINC000163092120 134976492 /nfs/dbraw/zinc/97/64/92/134976492.db2.gz CXDONYJIMGJZSE-AXFHLTTASA-N 0 0 227.304 0.642 10 0 BCAERN CCCCOC(=O)[C@H](C)N1C[C@@H](O)C[C@@H]1CO ZINC000248390448 135001929 /nfs/dbraw/zinc/00/19/29/135001929.db2.gz IDRKYPVRCALZKL-AXFHLTTASA-N 0 0 245.319 0.146 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CC[C@](C)(O)C1 ZINC000249555485 135040800 /nfs/dbraw/zinc/04/08/00/135040800.db2.gz LSWMKAZRCIQDED-UMNHJUIQSA-N 0 0 227.304 0.785 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)[C@H]1CCCOC1 ZINC000250663837 135057140 /nfs/dbraw/zinc/05/71/40/135057140.db2.gz RBQIKDZOUXMTTF-GARJFASQSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)N(C)C ZINC000077366659 135063514 /nfs/dbraw/zinc/06/35/14/135063514.db2.gz VZLYZOIGCRYBRQ-RKDXNWHRSA-N 0 0 200.282 0.184 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](CO)OC[C@H]2C)O1 ZINC000251700858 135074233 /nfs/dbraw/zinc/07/42/33/135074233.db2.gz HRJPWZMVBHWDNV-GWOFURMSSA-N 0 0 243.303 0.162 10 0 BCAERN OC[C@@H](O)CSC[C@H]1CCCCO1 ZINC000086660281 135092628 /nfs/dbraw/zinc/09/26/28/135092628.db2.gz YPHHIRBGKQDAAE-RKDXNWHRSA-N 0 0 206.307 0.642 10 0 BCAERN CCCCNC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660353 135092843 /nfs/dbraw/zinc/09/28/43/135092843.db2.gz NIBZBAQZFSRZDA-IUCAKERBSA-N 0 0 235.349 0.378 10 0 BCAERN Cc1nccc(SC[C@H](O)CO)n1 ZINC000086659950 135092893 /nfs/dbraw/zinc/09/28/93/135092893.db2.gz JLDURVWYKIZRPV-SSDOTTSWSA-N 0 0 200.263 0.230 10 0 BCAERN Cc1cc(NC(=O)CSC[C@@H](O)CO)no1 ZINC000086660437 135092915 /nfs/dbraw/zinc/09/29/15/135092915.db2.gz JVSBSTZHIZDJTQ-ZETCQYMHSA-N 0 0 246.288 0.008 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660081 135092951 /nfs/dbraw/zinc/09/29/51/135092951.db2.gz HALNMWGNJVJHDN-XHNCKOQMSA-N 0 0 235.349 0.376 10 0 BCAERN OC[C@@H](O)CSCc1ncccn1 ZINC000086660851 135093326 /nfs/dbraw/zinc/09/33/26/135093326.db2.gz HPTZIMJJZCZVOU-SSDOTTSWSA-N 0 0 200.263 0.063 10 0 BCAERN CC(C)CNC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660673 135093498 /nfs/dbraw/zinc/09/34/98/135093498.db2.gz GXVKDYRAHDRIMW-DTWKUNHWSA-N 0 0 235.349 0.234 10 0 BCAERN CC(C)Cc1noc(CSC[C@H](O)CO)n1 ZINC000086660702 135093617 /nfs/dbraw/zinc/09/36/17/135093617.db2.gz COIQDHSIDGONMD-MRVPVSSYSA-N 0 0 246.332 0.855 10 0 BCAERN C[C@H]1CN2CCCC[C@H]2C[N@@H+]1CCCO ZINC000252661499 135094736 /nfs/dbraw/zinc/09/47/36/135094736.db2.gz LHNKNYITSCLDGW-RYUDHWBXSA-N 0 0 212.337 0.927 10 0 BCAERN CC(C)OCCN1CCO[C@H](CO)C1 ZINC000086831708 135097658 /nfs/dbraw/zinc/09/76/58/135097658.db2.gz FEJOXLNZVFLVMP-JTQLQIEISA-N 0 0 203.282 0.105 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H](N)C(F)(F)F)CCO1 ZINC000261595117 135109791 /nfs/dbraw/zinc/10/97/91/135109791.db2.gz XWMZJYXJMPCNBY-RITPCOANSA-N 0 0 226.198 0.123 10 0 BCAERN C[C@H](NC1COC1)C(=O)N1CCCCC1 ZINC000087195584 135112078 /nfs/dbraw/zinc/11/20/78/135112078.db2.gz IAVWYFCAPSUJJX-VIFPVBQESA-N 0 0 212.293 0.376 10 0 BCAERN CCN(C)C(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000252873013 135114744 /nfs/dbraw/zinc/11/47/44/135114744.db2.gz PIRBPNGKQWINTR-LPEHRKFASA-N 0 0 212.293 0.761 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@@]1(C)CCCO1 ZINC000262342181 135117829 /nfs/dbraw/zinc/11/78/29/135117829.db2.gz TWJYVYXXFAQSPJ-JFGNBEQYSA-N 0 0 242.319 0.049 10 0 BCAERN CNc1ccc(C(=O)N[C@@H](C)C(N)=O)s1 ZINC000261532312 135162943 /nfs/dbraw/zinc/16/29/43/135162943.db2.gz AECKOZGUBFMWMR-YFKPBYRVSA-N 0 0 227.289 0.393 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)CCS1 ZINC000261532743 135163249 /nfs/dbraw/zinc/16/32/49/135163249.db2.gz DRGITIJROSMRQE-MRVPVSSYSA-N 0 0 242.348 0.856 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)[C@H](C)CO1 ZINC000261535495 135169337 /nfs/dbraw/zinc/16/93/37/135169337.db2.gz ZTXOQBQRJFZURG-HTQZYQBOSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@H]1C[C@H](C)N(Cc2noc(CN)n2)C1 ZINC000261538611 135176336 /nfs/dbraw/zinc/17/63/36/135176336.db2.gz YSJWKKYGLFEVPI-YUMQZZPRSA-N 0 0 210.281 0.759 10 0 BCAERN CN(CC1CC1)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000261540255 135179558 /nfs/dbraw/zinc/17/95/58/135179558.db2.gz DWRGKRZJDGHATK-QMMMGPOBSA-N 0 0 218.247 0.852 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261555461 135195556 /nfs/dbraw/zinc/19/55/56/135195556.db2.gz UZYAEJAGLCEAJN-SCZZXKLOSA-N 0 0 214.309 0.655 10 0 BCAERN N[C@@H](C(=O)NC[C@@H]1CCOC1)C(F)(F)F ZINC000261578576 135219610 /nfs/dbraw/zinc/21/96/10/135219610.db2.gz LSQXKMIIKVQZSI-WDSKDSINSA-N 0 0 226.198 0.029 10 0 BCAERN COC(C)(C)CNC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261676335 135245190 /nfs/dbraw/zinc/24/51/90/135245190.db2.gz GRHUQFATYNCVNP-SNVBAGLBSA-N 0 0 244.335 0.282 10 0 BCAERN C[C@H](CO)NC(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000342228340 135253667 /nfs/dbraw/zinc/25/36/67/135253667.db2.gz YDEFMCNMHVDCRV-CHWFTXMASA-N 0 0 244.335 0.870 10 0 BCAERN C[C@@H]1CN(C(=O)c2cnnn2C)C[C@@H](C)O1 ZINC000342358096 135262052 /nfs/dbraw/zinc/26/20/52/135262052.db2.gz SWGPYZYQULRIKR-HTQZYQBOSA-N 0 0 224.264 0.065 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)[C@@H]1C ZINC000261960140 135267226 /nfs/dbraw/zinc/26/72/26/135267226.db2.gz PNGPTPIXZKSYFF-DBIOUOCHSA-N 0 0 226.320 0.620 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)CC1CCC1 ZINC000262049897 135275556 /nfs/dbraw/zinc/27/55/56/135275556.db2.gz ZOBOVRADEVSCOI-KOLCDFICSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1(C)CC1 ZINC000262117379 135279622 /nfs/dbraw/zinc/27/96/22/135279622.db2.gz FQFXQYCJZIKCQV-BDAKNGLRSA-N 0 0 212.293 0.280 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)C[C@@H](C)O1 ZINC000262165925 135282758 /nfs/dbraw/zinc/28/27/58/135282758.db2.gz HHQPSCRPMNAFDV-RKDXNWHRSA-N 0 0 240.307 0.528 10 0 BCAERN CN(CC1CC(O)C1)C(=O)C[C@H]1CCCO1 ZINC000084453057 135311396 /nfs/dbraw/zinc/31/13/96/135311396.db2.gz ISTJPHQMSROSSB-VQXHTEKXSA-N 0 0 227.304 0.785 10 0 BCAERN CN(CC1CC(O)C1)C(=O)C[C@@H]1CCCO1 ZINC000084453055 135311544 /nfs/dbraw/zinc/31/15/44/135311544.db2.gz ISTJPHQMSROSSB-ILDUYXDCSA-N 0 0 227.304 0.785 10 0 BCAERN CCOCC(=O)N(C)CC1CC(O)C1 ZINC000084453243 135312633 /nfs/dbraw/zinc/31/26/33/135312633.db2.gz OWZWNUQQUSRCTR-UHFFFAOYSA-N 0 0 201.266 0.252 10 0 BCAERN OCCC[C@H]1CCCN1c1nccn2cnnc12 ZINC000079472160 135322297 /nfs/dbraw/zinc/32/22/97/135322297.db2.gz FHYQZRZVIJCIGD-SNVBAGLBSA-N 0 0 247.302 0.866 10 0 BCAERN CO[C@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000263009504 135326960 /nfs/dbraw/zinc/32/69/60/135326960.db2.gz POPFDNMHQZIALV-YUMQZZPRSA-N 0 0 234.246 0.231 10 0 BCAERN Cn1cc(CNC(=O)[C@H]2CC(F)(F)CN2)cn1 ZINC000263084546 135331552 /nfs/dbraw/zinc/33/15/52/135331552.db2.gz XUSFMTFVQHXYBX-MRVPVSSYSA-N 0 0 244.245 0.034 10 0 BCAERN O=C(NCc1ncc[nH]1)[C@H]1CC(F)(F)CN1 ZINC000263209096 135339703 /nfs/dbraw/zinc/33/97/03/135339703.db2.gz KBXKTWWWYOTWLM-ZCFIWIBFSA-N 0 0 230.218 0.023 10 0 BCAERN COC(C)(C)CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000263211788 135339962 /nfs/dbraw/zinc/33/99/62/135339962.db2.gz KJHAATHZOIQNGN-ZETCQYMHSA-N 0 0 236.262 0.525 10 0 BCAERN C[C@]1(CNC(=O)[C@@H]2CC(F)(F)CN2)CCOC1 ZINC000263248390 135342973 /nfs/dbraw/zinc/34/29/73/135342973.db2.gz PNEGEOAKEQYNNS-WCBMZHEXSA-N 0 0 248.273 0.526 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccncc2)CCOC1 ZINC000276542954 135367790 /nfs/dbraw/zinc/36/77/90/135367790.db2.gz DLAPHCZDCYRJPA-NSHDSACASA-N 0 0 222.244 0.826 10 0 BCAERN CO[C@]1(C(=O)Nc2ccncc2)CCOC1 ZINC000276542951 135368161 /nfs/dbraw/zinc/36/81/61/135368161.db2.gz DLAPHCZDCYRJPA-LLVKDONJSA-N 0 0 222.244 0.826 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cnns1 ZINC000306690013 135377310 /nfs/dbraw/zinc/37/73/10/135377310.db2.gz LQFZXDUMGWSWPD-CRCLSJGQSA-N 0 0 201.251 0.037 10 0 BCAERN [NH3+][C@H](Cc1ccccc1)C(=O)NCc1ncc[nH]1 ZINC000080626082 135383432 /nfs/dbraw/zinc/38/34/32/135383432.db2.gz ZMGZDNLYVCDGEN-LLVKDONJSA-N 0 0 244.298 0.596 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1O)N1CCOCC1 ZINC000082367605 135437485 /nfs/dbraw/zinc/43/74/85/135437485.db2.gz YJQZBABHWQGDHI-NXEZZACHSA-N 0 0 228.292 0.332 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1O)N1CCOCC1 ZINC000082367606 135437693 /nfs/dbraw/zinc/43/76/93/135437693.db2.gz YJQZBABHWQGDHI-UWVGGRQHSA-N 0 0 228.292 0.332 10 0 BCAERN CCC[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000089472417 135535808 /nfs/dbraw/zinc/53/58/08/135535808.db2.gz ZRUWBXQVOAEFSR-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN Cc1ccccc1[C@H]1NC(=O)[C@@H]2COCCN21 ZINC000093884607 135608327 /nfs/dbraw/zinc/60/83/27/135608327.db2.gz RVKCDDLUCTUWFV-RYUDHWBXSA-N 0 0 232.283 0.824 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N(C)C1CC(O)C1 ZINC000335331920 136054319 /nfs/dbraw/zinc/05/43/19/136054319.db2.gz MUNHTHCWCGHQSV-AUXWQGHOSA-N 0 0 228.292 0.329 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)NCC2CC2)C1 ZINC000367047378 136112159 /nfs/dbraw/zinc/11/21/59/136112159.db2.gz IOVSMNNTSCHGCH-VHSXEESVSA-N 0 0 228.292 0.188 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccccn1 ZINC000281753460 397758303 /nfs/dbraw/zinc/75/83/03/397758303.db2.gz IAYUVLOJKCMFTA-DTWKUNHWSA-N 0 0 233.271 0.479 10 0 BCAERN O=C(Nc1cccnc1)[C@H]1CNC(=O)C1 ZINC000110348951 397812375 /nfs/dbraw/zinc/81/23/75/397812375.db2.gz QIHGNAYKXHHIJD-SSDOTTSWSA-N 0 0 205.217 0.156 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)NC(C)(C)C)C1 ZINC000309306169 397856960 /nfs/dbraw/zinc/85/69/60/397856960.db2.gz VUAZSDMODQTCCH-DTWKUNHWSA-N 0 0 230.308 0.576 10 0 BCAERN C[C@@H]1C(=O)NNC12CCC1(CC2)OCCO1 ZINC000575451066 397938508 /nfs/dbraw/zinc/93/85/08/397938508.db2.gz ZSCJXDACVMORBZ-MRVPVSSYSA-N 0 0 226.276 0.313 10 0 BCAERN Nc1ncnn1-c1ncc(Br)cn1 ZINC000575470481 397954727 /nfs/dbraw/zinc/95/47/27/397954727.db2.gz RDMRAQJHKAZSHN-UHFFFAOYSA-N 0 0 241.052 0.232 10 0 BCAERN O=C(c1nnc(Cl)s1)N1CC(O)C1 ZINC000306929975 397955611 /nfs/dbraw/zinc/95/56/11/397955611.db2.gz BRNIKWQHQVAGQH-UHFFFAOYSA-N 0 0 219.653 0.008 10 0 BCAERN C[C@@H](CN1CCOCCC1=O)C(N)=S ZINC000306945351 397960654 /nfs/dbraw/zinc/96/06/54/397960654.db2.gz AHIFPDRHDHYXGU-ZETCQYMHSA-N 0 0 216.306 0.158 10 0 BCAERN CN(CC1CCCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110397531 397902460 /nfs/dbraw/zinc/90/24/60/397902460.db2.gz VUVDBORJMDTSNB-JTQLQIEISA-N 0 0 224.304 0.771 10 0 BCAERN O=C([C@@H]1CCC(F)(F)C1)N1CCO[C@@H](CO)C1 ZINC000302196557 397906645 /nfs/dbraw/zinc/90/66/45/397906645.db2.gz NMZRPJOSCMHVDL-RKDXNWHRSA-N 0 0 249.257 0.642 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](C[NH+]2CCSCC2)O1 ZINC000051395217 398048290 /nfs/dbraw/zinc/04/82/90/398048290.db2.gz JAKRTQFDXAWJNP-IUCAKERBSA-N 0 0 231.317 0.667 10 0 BCAERN CO[C@@H]1CCC[C@H]1[C@]1(C(=O)[O-])CC[NH2+]C1 ZINC000307120616 397981456 /nfs/dbraw/zinc/98/14/56/397981456.db2.gz IVSAQUKPGKLFAN-KKZNHRDASA-N 0 0 213.277 0.866 10 0 BCAERN CC(C)[C@H](O)C[C@H]1CCS(=O)(=O)C1 ZINC000043658032 398070040 /nfs/dbraw/zinc/07/00/40/398070040.db2.gz BDPHUTJVICINAN-RKDXNWHRSA-N 0 0 206.307 0.828 10 0 BCAERN CC(=O)c1ccn(Cc2nncn2C)c1 ZINC000150304956 398108733 /nfs/dbraw/zinc/10/87/33/398108733.db2.gz ZWUXKDUFDPYOEA-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN CCN(CC)C(=O)N1C[C@H]2OCCN(C)[C@H]2C1 ZINC000128781358 398103364 /nfs/dbraw/zinc/10/33/64/398103364.db2.gz MQQDVLWTLGRDTO-WDEREUQCSA-N 0 0 241.335 0.463 10 0 BCAERN CC[C@H](C)N(C)C(=O)Cn1cc(N)cn1 ZINC000035321217 171301576 /nfs/dbraw/zinc/30/15/76/171301576.db2.gz SMKRLANYGZPCOS-QMMMGPOBSA-N 0 0 210.281 0.722 10 0 BCAERN COC(=O)[C@H]1CCCN(Cc2cn[nH]n2)C1 ZINC000521401998 398111856 /nfs/dbraw/zinc/11/18/56/398111856.db2.gz VLMYLJLZMUMVEN-QMMMGPOBSA-N 0 0 224.264 0.190 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2nc(C)cc(C)n2)C1 ZINC000284551666 398127280 /nfs/dbraw/zinc/12/72/80/398127280.db2.gz MPSJIJAQMRGVDH-WDEREUQCSA-N 0 0 237.303 0.679 10 0 BCAERN CCc1ccc(OCC(=O)NC(N)=O)cc1 ZINC000070236176 398128408 /nfs/dbraw/zinc/12/84/08/398128408.db2.gz YJMVLQCVTUGESX-UHFFFAOYSA-N 0 0 222.244 0.823 10 0 BCAERN CC(C)NC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000120951642 167053473 /nfs/dbraw/zinc/05/34/73/167053473.db2.gz MSFNNSZQYLNBRH-UWVGGRQHSA-N 0 0 214.309 0.620 10 0 BCAERN CC(C)NC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000306918154 322868528 /nfs/dbraw/zinc/86/85/28/322868528.db2.gz ZFUGNBQTZIIEDD-DTWKUNHWSA-N 0 0 200.282 0.950 10 0 BCAERN CC(C)[NH2+]CC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556880 167098080 /nfs/dbraw/zinc/09/80/80/167098080.db2.gz YAUPWMVEEHZKBR-UWVGGRQHSA-N 0 0 242.319 0.744 10 0 BCAERN C[C@@H](NC(=O)c1cnns1)[C@H](C)O ZINC000306690015 177004818 /nfs/dbraw/zinc/00/48/18/177004818.db2.gz LQFZXDUMGWSWPD-UHNVWZDZSA-N 0 0 201.251 0.037 10 0 BCAERN CC(C)OCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000122097296 167181601 /nfs/dbraw/zinc/18/16/01/167181601.db2.gz NRHYEQXXKDOCBT-SNVBAGLBSA-N 0 0 242.319 0.491 10 0 BCAERN Cc1cc(C)n(CCN2CCOC[C@@H]2CO)n1 ZINC000382924308 487569622 /nfs/dbraw/zinc/56/96/22/487569622.db2.gz SVFHOKWAUXDJBL-LBPRGKRZSA-N 0 0 239.319 0.193 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)c1cccnc1 ZINC000074774709 487573769 /nfs/dbraw/zinc/57/37/69/487573769.db2.gz WIOPJBVFEYFBDN-LBPRGKRZSA-N 0 0 249.314 0.484 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@@H]1CCCO1 ZINC000074850213 487581876 /nfs/dbraw/zinc/58/18/76/487581876.db2.gz BYTAJVCREPFECU-UWVGGRQHSA-N 0 0 213.277 0.851 10 0 BCAERN CCS(=O)(=O)N1CCc2c(ncn2C)C1 ZINC000674488615 487587390 /nfs/dbraw/zinc/58/73/90/487587390.db2.gz DPBOGPSRGNGVRW-UHFFFAOYSA-N 0 0 229.305 0.128 10 0 BCAERN COC[C@H](OC)C(=O)NCC[C@@H]1CCCO1 ZINC000665937353 487587798 /nfs/dbraw/zinc/58/77/98/487587798.db2.gz URAIOXMZQSJFKD-UWVGGRQHSA-N 0 0 231.292 0.333 10 0 BCAERN CC(C)OC[C@H](O)CN[C@H](C)c1nncn1C ZINC000050418668 167269454 /nfs/dbraw/zinc/26/94/54/167269454.db2.gz NIPCWLXUFCOFLQ-NXEZZACHSA-N 0 0 242.323 0.252 10 0 BCAERN C[C@]1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCOC1 ZINC000680424688 487591409 /nfs/dbraw/zinc/59/14/09/487591409.db2.gz BADYXYGEQWZZIE-UMNHJUIQSA-N 0 0 227.304 0.833 10 0 BCAERN CC(C)Oc1ccc(S(N)(=O)=O)cc1O ZINC000095710709 167299150 /nfs/dbraw/zinc/29/91/50/167299150.db2.gz BKLXNXRSXFHYII-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)S(=O)(=O)NCc1cn[nH]c1 ZINC000038007088 167319683 /nfs/dbraw/zinc/31/96/83/167319683.db2.gz LYXLIXUPXSPVCZ-UHFFFAOYSA-N 0 0 203.267 0.238 10 0 BCAERN Cc1cn(C)nc1NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000662970612 410000585 /nfs/dbraw/zinc/00/05/85/410000585.db2.gz NBSIYRIAAIEUGP-ZETCQYMHSA-N 0 0 244.245 0.664 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000296293196 410006073 /nfs/dbraw/zinc/00/60/73/410006073.db2.gz ZKEWGSYJHAAPSG-WPRPVWTQSA-N 0 0 236.271 0.773 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCC[C@H](O)C2)nc1 ZINC000128828904 410366001 /nfs/dbraw/zinc/36/60/01/410366001.db2.gz KATGRFYXGUEWFD-UWVGGRQHSA-N 0 0 235.287 0.697 10 0 BCAERN CCN(CC)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093588 169752391 /nfs/dbraw/zinc/75/23/91/169752391.db2.gz XFBRVTPOWCSIDF-SECBINFHSA-N 0 0 216.281 0.141 10 0 BCAERN CCN(CC)C(=O)[C@@]1(OC)CCOC1 ZINC000355472776 169757625 /nfs/dbraw/zinc/75/76/25/169757625.db2.gz YKKNOFDEHGRYNC-SNVBAGLBSA-N 0 0 201.266 0.660 10 0 BCAERN C[C@]1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCCO1 ZINC000674779842 487617485 /nfs/dbraw/zinc/61/74/85/487617485.db2.gz BURKDQLZKKXAJZ-HOSYDEDBSA-N 0 0 227.304 0.975 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](C[NH3+])C[C@H]1C(=O)[O-] ZINC000034382991 166656798 /nfs/dbraw/zinc/65/67/98/166656798.db2.gz VWFCKAANOBELKO-YUMQZZPRSA-N 0 0 244.291 0.655 10 0 BCAERN COCC1(CNC(=O)[C@@H]2CC(F)(F)CN2)CC1 ZINC000655490982 410810625 /nfs/dbraw/zinc/81/06/25/410810625.db2.gz YACNNLHQENBVJZ-QMMMGPOBSA-N 0 0 248.273 0.526 10 0 BCAERN CC1CC(C(=O)N2CC(=O)N[C@@H](C)C2)C1 ZINC000651125080 410820578 /nfs/dbraw/zinc/82/05/78/410820578.db2.gz CFFSLEQJYAFWSE-MGURRDGZSA-N 0 0 210.277 0.379 10 0 BCAERN CC(C)C[NH2+][C@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037965583 167015591 /nfs/dbraw/zinc/01/55/91/167015591.db2.gz SPOZPHPLQXOQNY-GFCCVEGCSA-N 0 0 226.320 0.781 10 0 BCAERN CC(C)NC(=O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000041363444 167054683 /nfs/dbraw/zinc/05/46/83/167054683.db2.gz HYXMOCWQNWHASP-NXEZZACHSA-N 0 0 214.309 0.620 10 0 BCAERN CCN(CC)CC[NH2+]C1(C(=O)[O-])CCOCC1 ZINC000037958567 169779782 /nfs/dbraw/zinc/77/97/82/169779782.db2.gz BOBGYAYPTGSNDC-UHFFFAOYSA-N 0 0 244.335 0.552 10 0 BCAERN CC(C)NC(=O)CNc1ncnc(Cl)c1N ZINC000062362795 167063275 /nfs/dbraw/zinc/06/32/75/167063275.db2.gz DHQHCPXHIZTZPS-UHFFFAOYSA-N 0 0 243.698 0.649 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112739023 167075278 /nfs/dbraw/zinc/07/52/78/167075278.db2.gz QURHOBODFDCKQK-MRVPVSSYSA-N 0 0 223.280 0.301 10 0 BCAERN CC(C)NC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000135275716 167077799 /nfs/dbraw/zinc/07/77/99/167077799.db2.gz SRRSFCNCQSBZDX-ZETCQYMHSA-N 0 0 218.278 0.005 10 0 BCAERN CC(C)[NH2+]C1(C(=O)[O-])CCN(C)CC1 ZINC000037183057 167092653 /nfs/dbraw/zinc/09/26/53/167092653.db2.gz YMPZHDXKNQRTLO-UHFFFAOYSA-N 0 0 200.282 0.533 10 0 BCAERN CC(C)NS(=O)(=O)C1[C@@H](C)COC[C@@H]1C ZINC000095088549 167123875 /nfs/dbraw/zinc/12/38/75/167123875.db2.gz XNNMVFXEFJVGQV-IUCAKERBSA-N 0 0 235.349 0.985 10 0 BCAERN CC(C)NS(=O)(=O)C1CCOCC1 ZINC000082720511 167124134 /nfs/dbraw/zinc/12/41/34/167124134.db2.gz BDCUYJQELVKXBY-UHFFFAOYSA-N 0 0 207.295 0.493 10 0 BCAERN CC(C)NS(=O)(=O)c1cncc(N)c1 ZINC000062430812 167130736 /nfs/dbraw/zinc/13/07/36/167130736.db2.gz DEHFKBKRQOOIRG-UHFFFAOYSA-N 0 0 215.278 0.351 10 0 BCAERN CC(C)Nc1nc(Cl)nc(NCO)n1 ZINC000034191101 167148683 /nfs/dbraw/zinc/14/86/83/167148683.db2.gz HMCLDNOCDXUQBE-UHFFFAOYSA-N 0 0 217.660 0.707 10 0 BCAERN CC(C)OC(=O)N1CC2(C1)CCNC2=O ZINC000095775344 167162335 /nfs/dbraw/zinc/16/23/35/167162335.db2.gz ZMXGXAMLUQXENW-UHFFFAOYSA-N 0 0 212.249 0.353 10 0 BCAERN CC(C)OCCOCCn1cc(N)ccc1=O ZINC000037065712 167248850 /nfs/dbraw/zinc/24/88/50/167248850.db2.gz PMKOLFPKUNCWJE-UHFFFAOYSA-N 0 0 240.303 0.872 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC2(CC1)OCCO2 ZINC000011889766 167345066 /nfs/dbraw/zinc/34/50/66/167345066.db2.gz HMDMLEYPQXITLC-JTQLQIEISA-N 0 0 243.303 0.935 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CO ZINC000042432337 167345590 /nfs/dbraw/zinc/34/55/90/167345590.db2.gz IDBXUFXIBPZPNT-ZJUUUORDSA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 ZINC000042469075 167345727 /nfs/dbraw/zinc/34/57/27/167345727.db2.gz DKEZORVOLXEKAT-IUCAKERBSA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1ccnc(N)c1 ZINC000050650879 167384548 /nfs/dbraw/zinc/38/45/48/167384548.db2.gz LTVITWLTYJVMRS-MRVPVSSYSA-N 0 0 243.332 0.987 10 0 BCAERN CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361824 411085768 /nfs/dbraw/zinc/08/57/68/411085768.db2.gz HKKWGAAUWRAATQ-UWVGGRQHSA-N 0 0 240.303 0.008 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)c1ccccn1 ZINC000110357757 411083324 /nfs/dbraw/zinc/08/33/24/411083324.db2.gz INTNUZGOXCURHR-RKDXNWHRSA-N 0 0 233.271 0.395 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@H]1CCC(=O)NC1 ZINC000106869456 411129884 /nfs/dbraw/zinc/12/98/84/411129884.db2.gz MJXOAURCTIWYEA-VHSXEESVSA-N 0 0 240.303 0.198 10 0 BCAERN CCOCC(=O)NCC[C@@H]1CCCO1 ZINC000070226411 411164611 /nfs/dbraw/zinc/16/46/11/411164611.db2.gz ZNLHVOBSCQMWIX-VIFPVBQESA-N 0 0 201.266 0.708 10 0 BCAERN CN1C(=O)N(C)[C@](C)(c2ccccn2)C1=O ZINC000584615539 411170091 /nfs/dbraw/zinc/17/00/91/411170091.db2.gz VHFCTSNEZZNCIH-LLVKDONJSA-N 0 0 219.244 0.821 10 0 BCAERN COC1CC(C(=O)N2C[C@H](OC)C[C@H]2CO)C1 ZINC000627018741 411194590 /nfs/dbraw/zinc/19/45/90/411194590.db2.gz DNYBCGWYZSQFLT-QONHTCSSSA-N 0 0 243.303 0.020 10 0 BCAERN CCC[C@@H](NC(=O)C[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000128982273 411194567 /nfs/dbraw/zinc/19/45/67/411194567.db2.gz DLFOFWIBXPNNOC-RKDXNWHRSA-N 0 0 230.308 0.729 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H](C)NS(C)(=O)=O ZINC000049037008 411223206 /nfs/dbraw/zinc/22/32/06/411223206.db2.gz VIWIXVXRNFNGHE-JGVFFNPUSA-N 0 0 236.337 0.085 10 0 BCAERN CCC[C@H](NC(=O)CC[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000310520056 411239850 /nfs/dbraw/zinc/23/98/50/411239850.db2.gz WLJRPZKBSNKXEV-UWVGGRQHSA-N 0 0 242.319 0.888 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1c[nH]nc1N ZINC000616638001 411241798 /nfs/dbraw/zinc/24/17/98/411241798.db2.gz UNEYUTMZSSKHHH-MRVPVSSYSA-N 0 0 239.279 0.095 10 0 BCAERN COC(=O)N1CCO[C@H](n2ccc(N)n2)C1 ZINC000616643427 411261332 /nfs/dbraw/zinc/26/13/32/411261332.db2.gz MCGBRJLNRFDEGS-QMMMGPOBSA-N 0 0 226.236 0.063 10 0 BCAERN Nc1ccc(C(=O)NCC[C@@H]2CCCO2)cn1 ZINC000050709648 411266226 /nfs/dbraw/zinc/26/62/26/411266226.db2.gz QKQACOREEDVZPS-JTQLQIEISA-N 0 0 235.287 0.963 10 0 BCAERN CCN(CC)c1ncc(C(N)=O)c(N)n1 ZINC000076901181 169806968 /nfs/dbraw/zinc/80/69/68/169806968.db2.gz REUSGJFTCDIIDH-UHFFFAOYSA-N 0 0 209.253 0.004 10 0 BCAERN CC/C=C\[C@@H](O)[C@@H](CO)NC(=O)CCC ZINC000098087744 167861848 /nfs/dbraw/zinc/86/18/48/167861848.db2.gz RFUHJMNJCTZWHV-BTRAVGFTSA-N 0 0 215.293 0.591 10 0 BCAERN CN1CCC[C@@H]1C[N@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000659801389 411291597 /nfs/dbraw/zinc/29/15/97/411291597.db2.gz GBUNRISRTLNKBJ-MXWKQRLJSA-N 0 0 226.320 0.876 10 0 BCAERN C[C@](O)(C(N)=O)c1ccc(Br)cn1 ZINC000575500060 411296341 /nfs/dbraw/zinc/29/63/41/411296341.db2.gz QIQKAUVNKRAVLY-MRVPVSSYSA-N 0 0 245.076 0.537 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000656551950 411297383 /nfs/dbraw/zinc/29/73/83/411297383.db2.gz JOTPKAIOACPVRS-RKDXNWHRSA-N 0 0 227.308 0.562 10 0 BCAERN CC[C@H](C)NC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000656551948 411297447 /nfs/dbraw/zinc/29/74/47/411297447.db2.gz JOTPKAIOACPVRS-DTWKUNHWSA-N 0 0 227.308 0.562 10 0 BCAERN CC[C@H](C)NC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000656551949 411297903 /nfs/dbraw/zinc/29/79/03/411297903.db2.gz JOTPKAIOACPVRS-IUCAKERBSA-N 0 0 227.308 0.562 10 0 BCAERN CCN(C(=O)[C@@H]1CNC(=O)C1)[C@@H]1CCCOC1 ZINC000402639239 411305666 /nfs/dbraw/zinc/30/56/66/411305666.db2.gz DMMBIPYSIHQBKY-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN NC(=O)c1csc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000309822721 411259951 /nfs/dbraw/zinc/25/99/51/411259951.db2.gz GJZZAWPZYJXVCI-BQBZGAKWSA-N 0 0 241.316 0.957 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1cc(N)n[nH]1 ZINC000616649657 411260248 /nfs/dbraw/zinc/26/02/48/411260248.db2.gz PVGIMGMOHWJOLC-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccc(N)nc2)C1 ZINC000616643475 411261188 /nfs/dbraw/zinc/26/11/88/411261188.db2.gz OTEAAJLJDNBCRL-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CC1(C)CN(C(=O)[C@@H]2CNC(=O)C2)CCCO1 ZINC000370903631 167950196 /nfs/dbraw/zinc/95/01/96/167950196.db2.gz FZNIGFAICBVBOA-VIFPVBQESA-N 0 0 240.303 0.150 10 0 BCAERN Cn1nc(Br)cc1CNO ZINC000575596914 411342033 /nfs/dbraw/zinc/34/20/33/411342033.db2.gz NBCGBFNDBAMQKC-UHFFFAOYSA-N 0 0 206.043 0.661 10 0 BCAERN C[C@H](Cc1ccccn1)NC(=O)[C@H]1CNC(=O)C1 ZINC000654136480 411342150 /nfs/dbraw/zinc/34/21/50/411342150.db2.gz GQEQUPNXRZSXJH-NXEZZACHSA-N 0 0 247.298 0.265 10 0 BCAERN CC1(CNC(=O)N[C@@H]2CCCNC2=O)CC1 ZINC000336464451 168034215 /nfs/dbraw/zinc/03/42/15/168034215.db2.gz SAECZHMAMUQENH-MRVPVSSYSA-N 0 0 225.292 0.364 10 0 BCAERN CC1(CS(=O)(=O)N2CC[C@@H]2C2CC2)COC1 ZINC000336298138 168052214 /nfs/dbraw/zinc/05/22/14/168052214.db2.gz OLPWIMWZXFGABC-SNVBAGLBSA-N 0 0 245.344 0.837 10 0 BCAERN CC1=C(C(=O)OCC2CC2)CNC(=S)N1 ZINC000035016210 168079905 /nfs/dbraw/zinc/07/99/05/168079905.db2.gz CEHCNVMBHYZRSD-UHFFFAOYSA-N 0 0 226.301 0.691 10 0 BCAERN CCN(CC)C(=O)NCC[C@]1(O)CCOC1 ZINC000404167155 411378049 /nfs/dbraw/zinc/37/80/49/411378049.db2.gz PKKWYOCECSHREE-NSHDSACASA-N 0 0 230.308 0.579 10 0 BCAERN CC1=NN(C[C@@H](C)C(N)=S)C(=O)CC1 ZINC000028101995 168133514 /nfs/dbraw/zinc/13/35/14/168133514.db2.gz MISUUNIXGMMAMT-ZCFIWIBFSA-N 0 0 213.306 0.907 10 0 BCAERN CC1=C[C@@](O)(C(F)(F)F)N(C(N)=O)N1 ZINC000034558443 168134649 /nfs/dbraw/zinc/13/46/49/168134649.db2.gz RTCNUKYHTIROLE-RXMQYKEDSA-N 0 0 211.143 0.398 10 0 BCAERN CC1CC(=O)N(c2ccc(N)nc2)C(=O)C1 ZINC000061829096 168138922 /nfs/dbraw/zinc/13/89/22/168138922.db2.gz JUKGEVUUQCVOTH-UHFFFAOYSA-N 0 0 219.244 0.953 10 0 BCAERN CC1CCC(NC(=O)C[NH2+]CCC(=O)[O-])CC1 ZINC000035385940 168161229 /nfs/dbraw/zinc/16/12/29/168161229.db2.gz AFMRPSZKQUJLCZ-UHFFFAOYSA-N 0 0 242.319 0.746 10 0 BCAERN CC1CCC(NC(=O)c2nc(N)n[nH]2)CC1 ZINC000055164392 168162527 /nfs/dbraw/zinc/16/25/27/168162527.db2.gz DBLUAJFRLCATSU-UHFFFAOYSA-N 0 0 223.280 0.695 10 0 BCAERN CC1CCC(OC(=O)[C@H]2C[C@H](O)CN2)CC1 ZINC000048633008 168166524 /nfs/dbraw/zinc/16/65/24/168166524.db2.gz LWZIPPCETDPQIE-QONHTCSSSA-N 0 0 227.304 0.831 10 0 BCAERN CC1CCC(OC(=O)[C@@H]2C[C@H](O)CN2)CC1 ZINC000048633007 168167194 /nfs/dbraw/zinc/16/71/94/168167194.db2.gz LWZIPPCETDPQIE-YIYTYNFBSA-N 0 0 227.304 0.831 10 0 BCAERN CC1CCC(n2c(N)cc(=O)[nH]c2=O)CC1 ZINC000020078613 168169322 /nfs/dbraw/zinc/16/93/22/168169322.db2.gz WTBRKZWCGRTVAU-UHFFFAOYSA-N 0 0 223.276 0.870 10 0 BCAERN CC1CCN(C(=O)C[NH2+]CCCC(=O)[O-])CC1 ZINC000035422575 168172567 /nfs/dbraw/zinc/17/25/67/168172567.db2.gz YRHPZKLJPMGHDX-UHFFFAOYSA-N 0 0 242.319 0.699 10 0 BCAERN CC1CCN(C(=O)[C@H]([NH3+])CC(=O)[O-])CC1 ZINC000082533941 168176166 /nfs/dbraw/zinc/17/61/66/168176166.db2.gz NLQUPMSJORVKHN-MRVPVSSYSA-N 0 0 214.265 0.047 10 0 BCAERN CC1CCN(S(=O)(=O)N2CCC[C@@H]2N)CC1 ZINC000020256053 168184428 /nfs/dbraw/zinc/18/44/28/168184428.db2.gz KERXXBUUEDLPEZ-SNVBAGLBSA-N 0 0 247.364 0.344 10 0 BCAERN CCC(=CC(=O)N1CCOC[C@H]1C(N)=O)CC ZINC000180268438 168192988 /nfs/dbraw/zinc/19/29/88/168192988.db2.gz SSWJZLZBWHWVLZ-JTQLQIEISA-N 0 0 240.303 0.446 10 0 BCAERN CCC(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035680929 168220817 /nfs/dbraw/zinc/22/08/17/168220817.db2.gz RPIIWAPLQWNSFY-UHFFFAOYSA-N 0 0 214.265 0.015 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]1C[C@@H]([NH3+])C1)C(=O)[O-] ZINC000656854667 411382544 /nfs/dbraw/zinc/38/25/44/411382544.db2.gz HTSFOMQMDVERBM-HRDYMLBCSA-N 0 0 228.292 0.483 10 0 BCAERN CCC(=O)N[C@@H](C)c1nnc2n1CCC2 ZINC000070254976 168236182 /nfs/dbraw/zinc/23/61/82/168236182.db2.gz FWVGXZVCVIXQIR-ZETCQYMHSA-N 0 0 208.265 0.812 10 0 BCAERN CCC(=O)N[C@@H](O)C(=O)c1cccs1 ZINC000000197623 168236281 /nfs/dbraw/zinc/23/62/81/168236281.db2.gz NNCYQJCGVBXQFD-VIFPVBQESA-N 0 0 213.258 0.775 10 0 BCAERN CCC(=O)N[C@H]1CCc2nc(CC)nn2C1 ZINC000114869227 168241450 /nfs/dbraw/zinc/24/14/50/168241450.db2.gz MWOJONRPAGOXGY-QMMMGPOBSA-N 0 0 222.292 0.682 10 0 BCAERN CCC(C)(C)NC(=O)CN1CCN[C@@H](C)C1=O ZINC000104138050 168290385 /nfs/dbraw/zinc/29/03/85/168290385.db2.gz GUANKUJYRHYJDI-VIFPVBQESA-N 0 0 241.335 0.112 10 0 BCAERN CCC(C)(C)NC(=O)[C@H](C)n1cnc(N)n1 ZINC000037730184 168294981 /nfs/dbraw/zinc/29/49/81/168294981.db2.gz UUZGAMKEUICYJO-ZETCQYMHSA-N 0 0 225.296 0.726 10 0 BCAERN O=C(N[C@H]1CNc2ccccc2C1)c1nnc[nH]1 ZINC000404433350 411396500 /nfs/dbraw/zinc/39/65/00/411396500.db2.gz PCTNVZCRLSRLEX-SECBINFHSA-N 0 0 243.270 0.571 10 0 BCAERN CCN(CCO)C(=O)c1cc(N)cc(N)c1 ZINC000040305864 169851525 /nfs/dbraw/zinc/85/15/25/169851525.db2.gz KTDUJSRTMVCTGV-UHFFFAOYSA-N 0 0 223.276 0.305 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1CCO ZINC000616648187 411411060 /nfs/dbraw/zinc/41/10/60/411411060.db2.gz ROCPQHQKEWIRNS-VIFPVBQESA-N 0 0 217.265 0.616 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1cn[nH]c1 ZINC000616648878 411411722 /nfs/dbraw/zinc/41/17/22/411411722.db2.gz XJBXCOWFVRWBFJ-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccncc1 ZINC000616658617 411412936 /nfs/dbraw/zinc/41/29/36/411412936.db2.gz JGZBKTUQZYOHIK-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN CC(=O)N1c2ccccc2NC[C@@H]1CO ZINC000616683743 411415239 /nfs/dbraw/zinc/41/52/39/411415239.db2.gz JCNWKSWDTCDXMF-SECBINFHSA-N 0 0 206.245 0.826 10 0 BCAERN O=c1[nH]ncn1C[C@@H](O)c1ccsc1 ZINC000231991832 411434798 /nfs/dbraw/zinc/43/47/98/411434798.db2.gz ZOTLAWMPQFTAMV-SSDOTTSWSA-N 0 0 211.246 0.367 10 0 BCAERN CCN(c1ccccc1)[C@H](C[NH3+])C(=O)[O-] ZINC000077301810 169942733 /nfs/dbraw/zinc/94/27/33/169942733.db2.gz NZJNFATZTALTDH-SNVBAGLBSA-N 0 0 208.261 0.925 10 0 BCAERN CCNC(=C[N+](=O)[O-])NC[C@@H]1CCOC1 ZINC000034515494 169945450 /nfs/dbraw/zinc/94/54/50/169945450.db2.gz XRRCCGWTVBDWJZ-CYXIBPNKSA-N 0 0 215.253 0.298 10 0 BCAERN C[C@@H]1CN([C@@H]2CCC[C@H]2O)CCS1(=O)=O ZINC000659941432 411504730 /nfs/dbraw/zinc/50/47/30/411504730.db2.gz YQRUDSHBHJCXBG-OPRDCNLKSA-N 0 0 233.333 0.019 10 0 BCAERN CN1CCC[C@H]1C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000307067470 411465778 /nfs/dbraw/zinc/46/57/78/411465778.db2.gz KYPKRFPJGBAVKT-UWVGGRQHSA-N 0 0 212.293 0.630 10 0 BCAERN CCN1CN(C[C@@H](C)O)CNC1=S ZINC000039100875 170026377 /nfs/dbraw/zinc/02/63/77/170026377.db2.gz YHMVVOBXGKSJJJ-SSDOTTSWSA-N 0 0 203.311 0.206 10 0 BCAERN CC[N@@H+]1C[C@H](O)c2cc(O)ccc2[C@H]1C(=O)[O-] ZINC000255961915 170040916 /nfs/dbraw/zinc/04/09/16/170040916.db2.gz AEZYBASQRZFBDR-QWRGUYRKSA-N 0 0 237.255 0.887 10 0 BCAERN CCNC(=O)C(=O)c1ccccc1NC(C)=O ZINC000001619232 170043152 /nfs/dbraw/zinc/04/31/52/170043152.db2.gz FEVYRGRTVLTATC-UHFFFAOYSA-N 0 0 234.255 0.964 10 0 BCAERN CCNC(=O)C1CN(C(=O)[C@@H]2CC[C@@H](C)O2)C1 ZINC000119422393 170043974 /nfs/dbraw/zinc/04/39/74/170043974.db2.gz JQRZYVRJMIZQGK-SCZZXKLOSA-N 0 0 240.303 0.148 10 0 BCAERN CCNC(=O)CC[N@@H+]1CC[C@](CC)(C(=O)[O-])C1 ZINC000062936654 170052247 /nfs/dbraw/zinc/05/22/47/170052247.db2.gz SKEYTZYJQYBPAP-LBPRGKRZSA-N 0 0 242.319 0.699 10 0 BCAERN CCNC(=O)CN1CCc2ccc(N)cc21 ZINC000019875077 170061356 /nfs/dbraw/zinc/06/13/56/170061356.db2.gz RRQIPJXQXIFNOR-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN CCNC(=O)CNC(=O)c1cc(N)ccc1F ZINC000036780150 170063407 /nfs/dbraw/zinc/06/34/07/170063407.db2.gz UQEVKKZKYHTAOE-UHFFFAOYSA-N 0 0 239.250 0.274 10 0 BCAERN CCNC(=O)CNC(=O)c1cccc(C)c1N ZINC000035141167 170063658 /nfs/dbraw/zinc/06/36/58/170063658.db2.gz DUGQMUGNFRUPKL-UHFFFAOYSA-N 0 0 235.287 0.443 10 0 BCAERN CCNC(=O)CNC(=O)c1ccc2c[nH]nc2c1 ZINC000060481199 170063998 /nfs/dbraw/zinc/06/39/98/170063998.db2.gz QGORNZGPEZPPCJ-UHFFFAOYSA-N 0 0 246.270 0.429 10 0 BCAERN CCNC(=O)CN[C@H]1COc2cc(O)ccc21 ZINC000036780462 170066132 /nfs/dbraw/zinc/06/61/32/170066132.db2.gz MMHQWEYMBOSSES-JTQLQIEISA-N 0 0 236.271 0.551 10 0 BCAERN CCNC(=O)CNc1cccc(F)c1N ZINC000037419720 170066714 /nfs/dbraw/zinc/06/67/14/170066714.db2.gz QPMQYCSSAKEBQI-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CCNC(=O)CNc1nccnc1N(C)C ZINC000302383069 170067188 /nfs/dbraw/zinc/06/71/88/170067188.db2.gz ADDDSDNCIVGLBT-UHFFFAOYSA-N 0 0 223.280 0.091 10 0 BCAERN CCNC(=O)CNC1N=NC(=S)S1 ZINC000036779848 170067586 /nfs/dbraw/zinc/06/75/86/170067586.db2.gz XUNCVAXDZIYEOT-UHFFFAOYSA-N 0 0 218.307 0.375 10 0 BCAERN CCNC(=O)COc1c(CO)cccc1OC ZINC000035413204 170067645 /nfs/dbraw/zinc/06/76/45/170067645.db2.gz BKWRKKUABIDPHF-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CCNC(=O)COc1ccc(C(N)=S)cc1 ZINC000019439892 170067850 /nfs/dbraw/zinc/06/78/50/170067850.db2.gz UEXGAXAXPDRCAL-UHFFFAOYSA-N 0 0 238.312 0.836 10 0 BCAERN CCNC(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000001726533 170068246 /nfs/dbraw/zinc/06/82/46/170068246.db2.gz ADOXLWAAOLJWQX-UHFFFAOYSA-N 0 0 242.300 0.179 10 0 BCAERN O=C1NCC[C@H]1NCc1cccc(F)c1F ZINC000657526101 411543541 /nfs/dbraw/zinc/54/35/41/411543541.db2.gz ZYJNXYBCHYPFED-SECBINFHSA-N 0 0 226.226 0.943 10 0 BCAERN CCNC(=O)NC(=O)COc1cccc(N)c1 ZINC000038054929 170077418 /nfs/dbraw/zinc/07/74/18/170077418.db2.gz ATWOLYRFDCHIBD-UHFFFAOYSA-N 0 0 237.259 0.493 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=NC(C)(C)CS1 ZINC000049221593 170088512 /nfs/dbraw/zinc/08/85/12/170088512.db2.gz ZZBUGPSSJASFME-SSDOTTSWSA-N 0 0 229.349 0.982 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ncnc(Cl)c1N ZINC000061053297 170089837 /nfs/dbraw/zinc/08/98/37/170089837.db2.gz IYKXSTVYMLQEHR-RXMQYKEDSA-N 0 0 243.698 0.649 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)c1cccc(N)c1C ZINC000036796772 170094524 /nfs/dbraw/zinc/09/45/24/170094524.db2.gz WSPLVWLROWSZJP-VIFPVBQESA-N 0 0 249.314 0.832 10 0 BCAERN CCNC(=O)[C@H](C)NC1=NCCS1 ZINC000049221565 170095240 /nfs/dbraw/zinc/09/52/40/170095240.db2.gz BUZDQLVFABSDNV-LURJTMIESA-N 0 0 201.295 0.203 10 0 BCAERN CCNC(=O)[C@H](C)Nc1ncnc(Cl)c1N ZINC000061053298 170096648 /nfs/dbraw/zinc/09/66/48/170096648.db2.gz IYKXSTVYMLQEHR-YFKPBYRVSA-N 0 0 243.698 0.649 10 0 BCAERN CCNC(=O)c1cc(N2CC[C@@H](CO)C2)ccn1 ZINC000051886466 170100003 /nfs/dbraw/zinc/10/00/03/170100003.db2.gz ZPPQMCWDXPRCEH-SNVBAGLBSA-N 0 0 249.314 0.650 10 0 BCAERN CCNC(=O)c1cc(N2CC[C@H](CO)C2)ccn1 ZINC000051886465 170100324 /nfs/dbraw/zinc/10/03/24/170100324.db2.gz ZPPQMCWDXPRCEH-JTQLQIEISA-N 0 0 249.314 0.650 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N(CC)C[C@H](C)C(=O)[O-] ZINC000061299578 170106404 /nfs/dbraw/zinc/10/64/04/170106404.db2.gz FKGNQUJAKFRTQX-VIFPVBQESA-N 0 0 244.335 0.944 10 0 BCAERN CC[NH2+]C1(C(=O)[O-])CCN(CC)CC1 ZINC000037181540 170108738 /nfs/dbraw/zinc/10/87/38/170108738.db2.gz WISIRKHYBWKPET-UHFFFAOYSA-N 0 0 200.282 0.535 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000061266469 170119539 /nfs/dbraw/zinc/11/95/39/170119539.db2.gz LMQAZEGZXZSISQ-NXEZZACHSA-N 0 0 244.335 0.848 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000061266467 170121576 /nfs/dbraw/zinc/12/15/76/170121576.db2.gz LMQAZEGZXZSISQ-UWVGGRQHSA-N 0 0 244.335 0.848 10 0 BCAERN CC[NH2+]Cc1nc(CC(=O)[O-])cs1 ZINC000049812147 170131823 /nfs/dbraw/zinc/13/18/23/170131823.db2.gz LHYXIQRIPYVKOD-UHFFFAOYSA-N 0 0 200.263 0.880 10 0 BCAERN CCNS(=O)(=O)Cc1nccn1C1CC1 ZINC000095091691 170132475 /nfs/dbraw/zinc/13/24/75/170132475.db2.gz VMZVEEQRZDJHHS-UHFFFAOYSA-N 0 0 229.305 0.657 10 0 BCAERN CCNS(=O)(=O)C1[C@H](C)COC[C@@H]1C ZINC000095091605 170132492 /nfs/dbraw/zinc/13/24/92/170132492.db2.gz HUHFJOQZHLIAJB-JVHMLUBASA-N 0 0 221.322 0.597 10 0 BCAERN CCNS(=O)(=O)[C@H](C)c1cnccn1 ZINC000095091579 170136044 /nfs/dbraw/zinc/13/60/44/170136044.db2.gz HXNCJOCXKKGMNU-SSDOTTSWSA-N 0 0 215.278 0.477 10 0 BCAERN CCNS(=O)(=O)[C@@H](C)c1cnccn1 ZINC000095091578 170136047 /nfs/dbraw/zinc/13/60/47/170136047.db2.gz HXNCJOCXKKGMNU-ZETCQYMHSA-N 0 0 215.278 0.477 10 0 BCAERN CCNS(=O)(=O)c1cccc(C(N)=S)c1 ZINC000005807775 170137428 /nfs/dbraw/zinc/13/74/28/170137428.db2.gz BFRAKZJHKHYANQ-UHFFFAOYSA-N 0 0 244.341 0.619 10 0 BCAERN CC[NH2+][C@@H](CCN(C)C[C@@H]1CCCO1)C(=O)[O-] ZINC000062461916 170144758 /nfs/dbraw/zinc/14/47/58/170144758.db2.gz DEVBUEBESVYUIH-QWRGUYRKSA-N 0 0 244.335 0.550 10 0 BCAERN CCN[C@@H](CCOCCCOC)C(=O)OCC ZINC000062542278 170145445 /nfs/dbraw/zinc/14/54/45/170145445.db2.gz SEDKZDQEYLOQGE-NSHDSACASA-N 0 0 247.335 0.971 10 0 BCAERN CCN[C@H](C)c1nnc([C@@H]2COCCO2)o1 ZINC000055305940 170160150 /nfs/dbraw/zinc/16/01/50/170160150.db2.gz ILAIZHMVCAESOK-SFYZADRCSA-N 0 0 227.264 0.828 10 0 BCAERN CC1(S(=O)(=O)NC2CC(CO)C2)CC1 ZINC000660145823 411545463 /nfs/dbraw/zinc/54/54/63/411545463.db2.gz BDPBEAKGKDSOEL-UHFFFAOYSA-N 0 0 219.306 0.229 10 0 BCAERN CCNc1nc(OC)nc(N(C)C#N)n1 ZINC000000258490 170177100 /nfs/dbraw/zinc/17/71/00/170177100.db2.gz QOTUNDCFONTECG-UHFFFAOYSA-N 0 0 208.225 0.229 10 0 BCAERN CCNc1snnc1CN1CC[C@H](O)C1 ZINC000061711589 170178781 /nfs/dbraw/zinc/17/87/81/170178781.db2.gz ZGLGQDVVNNFSEQ-ZETCQYMHSA-N 0 0 228.321 0.537 10 0 BCAERN CCOC(=O)C1=NO[C@@H](CCCCO)C1 ZINC000039149760 170192050 /nfs/dbraw/zinc/19/20/50/170192050.db2.gz ITGHVTNTMHRXLP-QMMMGPOBSA-N 0 0 215.249 0.857 10 0 BCAERN CCOC(=O)C1=CN[C@H]2CCC[C@@H](C)N2C1=O ZINC000031393099 170192059 /nfs/dbraw/zinc/19/20/59/170192059.db2.gz LRNCBUQKZLZXAV-PSASIEDQSA-N 0 0 238.287 0.764 10 0 BCAERN CCOC(=O)CC[N@H+](C)CCC(=O)COC ZINC000097062502 170203705 /nfs/dbraw/zinc/20/37/05/170203705.db2.gz NDCPUUJPXYSJQT-UHFFFAOYSA-N 0 0 231.292 0.477 10 0 BCAERN CCOC(=O)CCNCc1nc(C)no1 ZINC000038034599 170209555 /nfs/dbraw/zinc/20/95/55/170209555.db2.gz FBMPPTWEGYIWIY-UHFFFAOYSA-N 0 0 213.237 0.421 10 0 BCAERN CCOC(=O)CN(CC)S(=O)(=O)C(F)F ZINC000038017641 170216493 /nfs/dbraw/zinc/21/64/93/170216493.db2.gz VBWJOMZTUCJWQY-UHFFFAOYSA-N 0 0 245.247 0.424 10 0 BCAERN CCOC(=O)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408054 170219895 /nfs/dbraw/zinc/21/98/95/170219895.db2.gz DRZFRDUYPFLZAX-SNVBAGLBSA-N 0 0 237.303 0.773 10 0 BCAERN CCOC(=O)CNC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000035735455 170222965 /nfs/dbraw/zinc/22/29/65/170222965.db2.gz WWZSZMVZSOLQBV-RKDXNWHRSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)N1C[C@H](C)OC[C@@H]1C ZINC000035789687 170223080 /nfs/dbraw/zinc/22/30/80/170223080.db2.gz UGQLYABEPSMLFZ-IUCAKERBSA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)CNCCc1ccccn1 ZINC000020049755 170225659 /nfs/dbraw/zinc/22/56/59/170225659.db2.gz IHYRPGBBQPNJDO-UHFFFAOYSA-N 0 0 208.261 0.777 10 0 BCAERN CCOC(=O)CN[C@H]1COc2cc(O)ccc21 ZINC000037563640 170227082 /nfs/dbraw/zinc/22/70/82/170227082.db2.gz XMCJSIMBECDREC-JTQLQIEISA-N 0 0 237.255 0.978 10 0 BCAERN CCOC(=O)CNc1nccc(OC)n1 ZINC000050071398 170227601 /nfs/dbraw/zinc/22/76/01/170227601.db2.gz BCYWXPRBICASCP-UHFFFAOYSA-N 0 0 211.221 0.460 10 0 BCAERN CCOC(=O)CNc1nccn(C2CC2)c1=O ZINC000061763320 170228243 /nfs/dbraw/zinc/22/82/43/170228243.db2.gz YTPIFUUKLLYDLX-UHFFFAOYSA-N 0 0 237.259 0.553 10 0 BCAERN COCc1nc(CNC/C=C\CO)cs1 ZINC000657592645 411556601 /nfs/dbraw/zinc/55/66/01/411556601.db2.gz LWUNGQYDBUNKQN-IHWYPQMZSA-N 0 0 228.317 0.928 10 0 BCAERN CCOC(=O)CSc1nnc(N)n1CC ZINC000008015206 170230422 /nfs/dbraw/zinc/23/04/22/170230422.db2.gz MJHDJARGCINAEZ-UHFFFAOYSA-N 0 0 230.293 0.535 10 0 BCAERN CCOC(=O)Cn1cc(Br)c(N)n1 ZINC000040515960 170237035 /nfs/dbraw/zinc/23/70/35/170237035.db2.gz NWLMIRDJKOEKAW-UHFFFAOYSA-N 0 0 248.080 0.791 10 0 BCAERN CCOC(=O)N1CCC(OC)(OC)[C@@H](O)C1 ZINC000002576271 170239170 /nfs/dbraw/zinc/23/91/70/170239170.db2.gz WMFAMWJTLDIEKW-QMMMGPOBSA-N 0 0 233.264 0.199 10 0 BCAERN CCOC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040168944 170243352 /nfs/dbraw/zinc/24/33/52/170243352.db2.gz DMUWYORTOLVLGF-MRVPVSSYSA-N 0 0 221.278 0.310 10 0 BCAERN CCOC(=O)Nc1ncnc2n[nH]cc21 ZINC000089222837 170244296 /nfs/dbraw/zinc/24/42/96/170244296.db2.gz HXFHWDRCLGZMGX-UHFFFAOYSA-N 0 0 207.193 0.921 10 0 BCAERN CCOC(=O)[C@@H](C)n1ncn2cccc2c1=O ZINC000004100287 170249579 /nfs/dbraw/zinc/24/95/79/170249579.db2.gz ZAHQZEUBRUBTNH-MRVPVSSYSA-N 0 0 235.243 0.620 10 0 BCAERN CCOC(=O)[C@@H](CCOCCOC(C)C)NC ZINC000062545159 170251523 /nfs/dbraw/zinc/25/15/23/170251523.db2.gz OULVWGKCAYSOQT-LLVKDONJSA-N 0 0 247.335 0.969 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccncc1C ZINC000003679968 170253533 /nfs/dbraw/zinc/25/35/33/170253533.db2.gz XSOCREUNSCLFQC-JTQLQIEISA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@H](C)[C@H](N)C(=O)OCC ZINC000031623605 170253626 /nfs/dbraw/zinc/25/36/26/170253626.db2.gz LKIOCESELMFMOE-RQJHMYQMSA-N 0 0 203.238 0.076 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1nccn1CC ZINC000061892998 170253778 /nfs/dbraw/zinc/25/37/78/170253778.db2.gz DNLOQNIXDCESQM-QMMMGPOBSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@@H](O)Cc1nccn1CC ZINC000076165221 170255852 /nfs/dbraw/zinc/25/58/52/170255852.db2.gz NQSDEWBNTNUCNA-QMMMGPOBSA-N 0 0 212.249 0.370 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)NC[C@H]1c1cccc(O)c1 ZINC000096912842 170257394 /nfs/dbraw/zinc/25/73/94/170257394.db2.gz BRZDMYCGSFVPCE-QWRGUYRKSA-N 0 0 249.266 0.785 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(=O)OC)CCCC1=O ZINC000255999635 170259390 /nfs/dbraw/zinc/25/93/90/170259390.db2.gz RNJZJORWNBGPHP-MRVPVSSYSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)[C@@H]1CCc2nc(N)ncc2C1 ZINC000095627285 170259495 /nfs/dbraw/zinc/25/94/95/170259495.db2.gz KKRUVXTWHFOSRV-SSDOTTSWSA-N 0 0 221.260 0.727 10 0 BCAERN CCOC(=O)[C@@H]1CNN[C@@H]1c1ccncc1 ZINC000071624567 170259780 /nfs/dbraw/zinc/25/97/80/170259780.db2.gz LMSIGVJPQZSJCH-NXEZZACHSA-N 0 0 221.260 0.410 10 0 BCAERN CCOC(=O)[C@@H]1SC(NC(C)=O)=N[C@H]1C ZINC000028628373 170260476 /nfs/dbraw/zinc/26/04/76/170260476.db2.gz CTJRIILUWVFRPV-CAHLUQPWSA-N 0 0 230.289 0.546 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)NCCC(C)C ZINC000049372401 170267529 /nfs/dbraw/zinc/26/75/29/170267529.db2.gz HKYJDZOFWAUHTC-JTQLQIEISA-N 0 0 244.335 0.690 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)N(CC)C1CC1 ZINC000049372423 170267598 /nfs/dbraw/zinc/26/75/98/170267598.db2.gz WZEYKTVWHQBIJP-VIFPVBQESA-N 0 0 242.319 0.539 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)c1ccc(=O)oc1 ZINC000049497282 170267908 /nfs/dbraw/zinc/26/79/08/170267908.db2.gz ALVIIDZWUKDWNQ-ZETCQYMHSA-N 0 0 239.227 0.321 10 0 BCAERN CCOC(=O)[C@H](N)C(OCC)OCC ZINC000036438730 170274149 /nfs/dbraw/zinc/27/41/49/170274149.db2.gz LRUJOFUURXUABL-ZETCQYMHSA-N 0 0 205.254 0.276 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cnn(CC)c1 ZINC000044358910 170275025 /nfs/dbraw/zinc/27/50/25/170275025.db2.gz RSPPIPPTWRYBNR-SECBINFHSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@H](N)COCCC(C)C ZINC000045478756 170275168 /nfs/dbraw/zinc/27/51/68/170275168.db2.gz QKDWWECHXMFWPK-SECBINFHSA-N 0 0 203.282 0.940 10 0 BCAERN CCOC(=O)[C@H](NC(C)=O)C(F)(F)F ZINC000005717228 170276688 /nfs/dbraw/zinc/27/66/88/170276688.db2.gz DRWRYVFTPHJBEO-YFKPBYRVSA-N 0 0 213.155 0.617 10 0 BCAERN CCOC(=O)[C@H](O)c1cnc(N)s1 ZINC000075602494 170278299 /nfs/dbraw/zinc/27/82/99/170278299.db2.gz RGKWRTIOCIJERP-RXMQYKEDSA-N 0 0 202.235 0.322 10 0 BCAERN CCOC(=O)[C@H]1CCCCN1CCC(N)=O ZINC000095082058 170279929 /nfs/dbraw/zinc/27/99/29/170279929.db2.gz SBMGXBRQEFRIDC-SECBINFHSA-N 0 0 228.292 0.279 10 0 BCAERN CCOC(=O)[C@H]1CNCc2cn(CC)nc21 ZINC000091304929 170282026 /nfs/dbraw/zinc/28/20/26/170282026.db2.gz FMYGSBHDYPJRSV-VIFPVBQESA-N 0 0 223.276 0.653 10 0 BCAERN CCOC(=O)[C@H]1CN(CC(C)C)C(=O)C1=O ZINC000005575551 170282305 /nfs/dbraw/zinc/28/23/05/170282305.db2.gz XPKROLUUNMZALC-QMMMGPOBSA-N 0 0 227.260 0.233 10 0 BCAERN CCOC(=O)[C@](C)(N)COCC1CCOCC1 ZINC000052170479 170284395 /nfs/dbraw/zinc/28/43/95/170284395.db2.gz YRXGPSWMPJGXHC-GFCCVEGCSA-N 0 0 245.319 0.710 10 0 BCAERN CCOC(=O)c1c2c(ccc1N)oc(=O)n2C ZINC000061094426 170289050 /nfs/dbraw/zinc/28/90/50/170289050.db2.gz AXMBWNDNAVFJRS-UHFFFAOYSA-N 0 0 236.227 0.890 10 0 BCAERN CCOC(=O)c1ccc(NCc2nc[nH]n2)nc1 ZINC000037920078 170297380 /nfs/dbraw/zinc/29/73/80/170297380.db2.gz YDXODGYDNXUHCM-UHFFFAOYSA-N 0 0 247.258 0.989 10 0 BCAERN CCOC(=O)c1ccc2[nH]cnc(=O)n21 ZINC000238265539 170298284 /nfs/dbraw/zinc/29/82/84/170298284.db2.gz IZBVARVVFWIMGR-UHFFFAOYSA-N 0 0 207.189 0.199 10 0 BCAERN CCOC(=O)c1cnc(N)c2nccnc12 ZINC000097758627 170301557 /nfs/dbraw/zinc/30/15/57/170301557.db2.gz VFSORWCFFDIMFV-UHFFFAOYSA-N 0 0 218.216 0.784 10 0 BCAERN CCOC(=O)c1cnc2[nH]ccn2c1=O ZINC000001636643 170302055 /nfs/dbraw/zinc/30/20/55/170302055.db2.gz FVRDCZVVOUIEOK-UHFFFAOYSA-N 0 0 207.189 0.199 10 0 BCAERN CCOC(=O)c1ncnc2c1nnn2C(C)C ZINC000097758611 170308723 /nfs/dbraw/zinc/30/87/23/170308723.db2.gz GFUSMXNTVUMSAG-UHFFFAOYSA-N 0 0 235.247 0.979 10 0 BCAERN CCOC(=O)c1ncnc2c1CNCC2 ZINC000095642181 170308736 /nfs/dbraw/zinc/30/87/36/170308736.db2.gz YKZQDPFRWABHBZ-UHFFFAOYSA-N 0 0 207.233 0.299 10 0 BCAERN CCOC(=O)c1nn(C)c(N)c1Cl ZINC000026466518 170308992 /nfs/dbraw/zinc/30/89/92/170308992.db2.gz ZAPATYQJXAGBOW-UHFFFAOYSA-N 0 0 203.629 0.832 10 0 BCAERN CCOC1=NC(=O)C[C@@H](C(=O)OC)S1 ZINC000039100324 170320648 /nfs/dbraw/zinc/32/06/48/170320648.db2.gz SEFIGAKTZWTHFN-YFKPBYRVSA-N 0 0 217.246 0.584 10 0 BCAERN CCOCC(=O)N1CC(n2cccn2)C1 ZINC000377750856 170339258 /nfs/dbraw/zinc/33/92/58/170339258.db2.gz WXBAEPMDWZCRLE-UHFFFAOYSA-N 0 0 209.249 0.303 10 0 BCAERN CCOCC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000117294315 170341159 /nfs/dbraw/zinc/34/11/59/170341159.db2.gz YNJCXMGIHCKLAK-LLVKDONJSA-N 0 0 244.335 0.202 10 0 BCAERN CCOCC(=O)N[C@@H](C)c1nnc2n1CCC2 ZINC000070254981 170345356 /nfs/dbraw/zinc/34/53/56/170345356.db2.gz HHIBZPFKJZXHIF-QMMMGPOBSA-N 0 0 238.291 0.438 10 0 BCAERN CCOCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000309312823 170359754 /nfs/dbraw/zinc/35/97/54/170359754.db2.gz XPWJFDVDJBYOSP-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN CCOCCC(=O)NC[C@@H](O)C(C)(C)C ZINC000305071415 170360407 /nfs/dbraw/zinc/36/04/07/170360407.db2.gz OTUSXILJNMEIRS-SECBINFHSA-N 0 0 217.309 0.936 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337797434 170361927 /nfs/dbraw/zinc/36/19/27/170361927.db2.gz XBOIECDJJQFIGO-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN CCOCCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337793994 170366918 /nfs/dbraw/zinc/36/69/18/170366918.db2.gz VAKKZIQFDPDYPW-VHSXEESVSA-N 0 0 242.319 0.586 10 0 BCAERN CCCc1nccnc1NCCNC(C)=O ZINC000663323824 411625348 /nfs/dbraw/zinc/62/53/48/411625348.db2.gz VVKOAZZDVDURGE-UHFFFAOYSA-N 0 0 222.292 0.977 10 0 BCAERN CCOC[C@@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000355881382 170430724 /nfs/dbraw/zinc/43/07/24/170430724.db2.gz OYPKBTTUQBDNGZ-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN CCc1nn(C)cc1C[NH2+]C1CC(CO)C1 ZINC000657811105 411603200 /nfs/dbraw/zinc/60/32/00/411603200.db2.gz QPMPSFZKOWRMQH-UHFFFAOYSA-N 0 0 223.320 0.843 10 0 BCAERN CCO[C@H](C)n1cnc2c1ncnc2N ZINC000139812252 170502734 /nfs/dbraw/zinc/50/27/34/170502734.db2.gz VZHRYWGWDKVNPE-ZCFIWIBFSA-N 0 0 207.237 0.964 10 0 BCAERN CCOc1c(=O)c(=O)c1NCCc1ccccn1 ZINC000100397010 170515758 /nfs/dbraw/zinc/51/57/58/170515758.db2.gz CNRSLRTZJKLMQB-UHFFFAOYSA-N 0 0 246.266 0.731 10 0 BCAERN O[C@@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 ZINC000613538342 411695058 /nfs/dbraw/zinc/69/50/58/411695058.db2.gz QJHDGIKSMHOATC-JGVFFNPUSA-N 0 0 234.263 0.235 10 0 BCAERN O[C@@H]1CCC[C@@H](Nc2nccn3cnnc23)C1 ZINC000608368585 411695713 /nfs/dbraw/zinc/69/57/13/411695713.db2.gz MYQHXGRCLZQYSH-RKDXNWHRSA-N 0 0 233.275 0.840 10 0 BCAERN CCOc1ccc2c(c1)n(CC(N)=O)ccc2=O ZINC000072237211 170566960 /nfs/dbraw/zinc/56/69/60/170566960.db2.gz FKWYFHPIMYOLSO-UHFFFAOYSA-N 0 0 246.266 0.886 10 0 BCAERN O[C@]1(CNc2nncs2)CCSC1 ZINC000575563925 411696788 /nfs/dbraw/zinc/69/67/88/411696788.db2.gz ZPEKQPCUHLODQL-ZETCQYMHSA-N 0 0 217.319 0.818 10 0 BCAERN CCOC(=O)c1coc(NC2CC(CO)C2)n1 ZINC000596555442 411699173 /nfs/dbraw/zinc/69/91/73/411699173.db2.gz BQQHLAFPOCGOGB-UHFFFAOYSA-N 0 0 240.259 1.034 10 0 BCAERN CCCc1nccnc1N1CC(CO)C1 ZINC000663790744 411749147 /nfs/dbraw/zinc/74/91/47/411749147.db2.gz DBIJWMBUUVCAEG-UHFFFAOYSA-N 0 0 207.277 0.858 10 0 BCAERN CCOc1nc(N)c(C(=O)OC)s1 ZINC000039085136 170602786 /nfs/dbraw/zinc/60/27/86/170602786.db2.gz ZSGQOGWWTVPSJE-UHFFFAOYSA-N 0 0 202.235 0.911 10 0 BCAERN Cc1nc(Cl)nc(NC[C@H](C)O)n1 ZINC000575492415 411763792 /nfs/dbraw/zinc/76/37/92/411763792.db2.gz GDNXVSLMYYFXID-BYPYZUCNSA-N 0 0 202.645 0.626 10 0 BCAERN CCS(=O)(=O)c1cnc(NC)nc1 ZINC000071494415 170624044 /nfs/dbraw/zinc/62/40/44/170624044.db2.gz HDSZVCWVBWNVDQ-UHFFFAOYSA-N 0 0 201.251 0.312 10 0 BCAERN COc1ncc(Cl)c(N[C@@H]2C[C@H]2CO)n1 ZINC000380337281 411777719 /nfs/dbraw/zinc/77/77/19/411777719.db2.gz QJEDTQCMTXBHMC-CAHLUQPWSA-N 0 0 229.667 0.931 10 0 BCAERN CS(=O)(=O)N1CCC(Nc2cc[nH]n2)CC1 ZINC000616620869 411786653 /nfs/dbraw/zinc/78/66/53/411786653.db2.gz UNPBTBJWEAYFSW-UHFFFAOYSA-N 0 0 244.320 0.246 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000375774065 170685956 /nfs/dbraw/zinc/68/59/56/170685956.db2.gz MSOXRQVWDRXHPV-SKDRFNHKSA-N 0 0 242.319 0.261 10 0 BCAERN CO[C@@H](C)c1nsc(N[C@@H]2CCNC2=O)n1 ZINC000664132852 411865164 /nfs/dbraw/zinc/86/51/64/411865164.db2.gz AGPWCPSGGMIBKY-NTSWFWBYSA-N 0 0 242.304 0.546 10 0 BCAERN O=C1NCC[C@H]1Nc1ncnc2c1CCCC2 ZINC000664133522 411865326 /nfs/dbraw/zinc/86/53/26/411865326.db2.gz IGPJFPIZLBEJBH-SNVBAGLBSA-N 0 0 232.287 0.656 10 0 BCAERN O=C1NCC[C@H]1Nc1ncncc1Cl ZINC000664135182 411866725 /nfs/dbraw/zinc/86/67/25/411866725.db2.gz QQVSOKUELHCOJL-ZCFIWIBFSA-N 0 0 212.640 0.430 10 0 BCAERN CC[C@@H](C)N(CCOC)C(=O)c1c[nH]nc1N ZINC000044415215 170731222 /nfs/dbraw/zinc/73/12/22/170731222.db2.gz PDWGLBCGXQMVJT-MRVPVSSYSA-N 0 0 240.307 0.879 10 0 BCAERN CC(C)N1CCO[C@@H](n2ccc(N)n2)C1 ZINC000616645552 411867297 /nfs/dbraw/zinc/86/72/97/411867297.db2.gz RMFKGHHQRWVXSI-SNVBAGLBSA-N 0 0 210.281 0.705 10 0 BCAERN CC[C@@H](C)NC(=O)Cn1cccc(N)c1=O ZINC000050445510 170741123 /nfs/dbraw/zinc/74/11/23/170741123.db2.gz HSLIUUFCFKLRSD-MRVPVSSYSA-N 0 0 223.276 0.345 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(N)=O ZINC000070237163 170744901 /nfs/dbraw/zinc/74/49/01/170744901.db2.gz LMBDBGDUUMLDHQ-RKDXNWHRSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1cc(N)cn1 ZINC000020420466 170745242 /nfs/dbraw/zinc/74/52/42/170745242.db2.gz TVQVUUTWNZLDJH-HTQZYQBOSA-N 0 0 210.281 0.941 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccc(N)nc1 ZINC000616642102 411854517 /nfs/dbraw/zinc/85/45/17/411854517.db2.gz DRPQUNJCKWGJAQ-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccc(N)nc1 ZINC000616649207 411854727 /nfs/dbraw/zinc/85/47/27/411854727.db2.gz SKPSCRLWXRMQNY-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cc(N)n[nH]1 ZINC000616657014 411855573 /nfs/dbraw/zinc/85/55/73/411855573.db2.gz GMOHJMSQFAXTMH-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC[N@@H+]1CCCO[C@@H](c2c[nH]nc2N)C1 ZINC000616653868 411855740 /nfs/dbraw/zinc/85/57/40/411855740.db2.gz WYSQLDWGEORAIV-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccc(N)nc1 ZINC000616649224 411855817 /nfs/dbraw/zinc/85/58/17/411855817.db2.gz SKPSCRLWXRMQNY-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CCOC(=O)c1ccc2nc(N)nn2c1 ZINC000575436327 411863573 /nfs/dbraw/zinc/86/35/73/411863573.db2.gz FWHYVVJNLYFTJD-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCC1=NN(c2ccc(N)nc2)C(=O)[C@H]1F ZINC000584880409 411895234 /nfs/dbraw/zinc/89/52/34/411895234.db2.gz YZTSVHKWEBUPLB-VIFPVBQESA-N 0 0 222.223 1.115 10 0 BCAERN C[C@H](NC(=O)c1ncccc1N)[C@@H]1CCCO1 ZINC000132333821 411897641 /nfs/dbraw/zinc/89/76/41/411897641.db2.gz NVSGJUHVUZEQQZ-WPRPVWTQSA-N 0 0 235.287 0.961 10 0 BCAERN C[C@H](NC(=O)c1ncccc1N)[C@H]1CCCO1 ZINC000132334212 411897714 /nfs/dbraw/zinc/89/77/14/411897714.db2.gz NVSGJUHVUZEQQZ-WCBMZHEXSA-N 0 0 235.287 0.961 10 0 BCAERN CNC(=O)c1nc(N)sc1C(F)(F)F ZINC000584637034 411902357 /nfs/dbraw/zinc/90/23/57/411902357.db2.gz LCIBQEBWOVQKFQ-UHFFFAOYSA-N 0 0 225.195 1.104 10 0 BCAERN COC(=O)N1CCC[C@@H]1c1c[nH]nc1N ZINC000616607294 411910198 /nfs/dbraw/zinc/91/01/98/411910198.db2.gz ONEBSBBQFHMAGN-SSDOTTSWSA-N 0 0 210.237 0.895 10 0 BCAERN Nc1nnc(-c2occc2Br)n1N ZINC000575508468 411971232 /nfs/dbraw/zinc/97/12/32/411971232.db2.gz QVVFRSWTNISXLY-UHFFFAOYSA-N 0 0 244.052 0.597 10 0 BCAERN NC(=O)N1CCC[C@H](c2c[nH]nc2N)CC1 ZINC000616628750 411976941 /nfs/dbraw/zinc/97/69/41/411976941.db2.gz QOBKEUYWPAJGDK-ZETCQYMHSA-N 0 0 223.280 0.640 10 0 BCAERN CC[C@@H](NC(=O)CC[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000050949317 170876077 /nfs/dbraw/zinc/87/60/77/170876077.db2.gz HBEWGDJKJGONIG-NXEZZACHSA-N 0 0 242.319 0.888 10 0 BCAERN Nc1nsc(N2CCC(F)CC2)n1 ZINC000575516023 411981008 /nfs/dbraw/zinc/98/10/08/411981008.db2.gz WSQIWPZMVYYJFL-UHFFFAOYSA-N 0 0 202.258 1.059 10 0 BCAERN CC[C@@H](NC(=O)c1ccc(NC)nc1)C(N)=O ZINC000293003663 170884838 /nfs/dbraw/zinc/88/48/38/170884838.db2.gz ZKMACZBNZDYZES-MRVPVSSYSA-N 0 0 236.275 0.117 10 0 BCAERN Nc1ccc([C@@H]2COCCN2CCO)cn1 ZINC000616641063 411960717 /nfs/dbraw/zinc/96/07/17/411960717.db2.gz UJNSKQDZZXBKRV-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN Cc1nnc(NC[C@@H]2CC(=O)N(C)C2)s1 ZINC000664456833 411962779 /nfs/dbraw/zinc/96/27/79/411962779.db2.gz GXCMGDQJGLKBEF-ZETCQYMHSA-N 0 0 226.305 0.737 10 0 BCAERN Cc1nnc(NC[C@H]2CC(=O)N(C)C2)s1 ZINC000664456832 411962835 /nfs/dbraw/zinc/96/28/35/411962835.db2.gz GXCMGDQJGLKBEF-SSDOTTSWSA-N 0 0 226.305 0.737 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)Cc1ccccn1 ZINC000104129369 170957638 /nfs/dbraw/zinc/95/76/38/170957638.db2.gz IQAJVORLMAKHHI-LLVKDONJSA-N 0 0 247.298 0.361 10 0 BCAERN CC[C@@H]1CCCN1C(=O)Cn1ccc(N)n1 ZINC000050466578 170979401 /nfs/dbraw/zinc/97/94/01/170979401.db2.gz JYDUDXCRADGZLH-SECBINFHSA-N 0 0 222.292 0.866 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C)O2)C[C@@H]1O ZINC000340805506 171068387 /nfs/dbraw/zinc/06/83/87/171068387.db2.gz UZXSLPNGRSOPRZ-VLEAKVRGSA-N 0 0 227.304 0.783 10 0 BCAERN CC[C@@H]1CN(C(=O)c2cc(N)c[nH]2)CCO1 ZINC000036863316 171071319 /nfs/dbraw/zinc/07/13/19/171071319.db2.gz UWPCERNPNZKXKK-SECBINFHSA-N 0 0 223.276 0.848 10 0 BCAERN CC[C@@H]1CN(c2c(CO)c(C)nn2C)CCO1 ZINC000036770327 171097450 /nfs/dbraw/zinc/09/74/50/171097450.db2.gz DZOOCXRNQCHJIG-SNVBAGLBSA-N 0 0 239.319 0.836 10 0 BCAERN CC[C@@H]1CN(c2c(N)c(C)nn2C)CCO1 ZINC000036769212 171098231 /nfs/dbraw/zinc/09/82/31/171098231.db2.gz CTZGHAKVOPBGEV-SECBINFHSA-N 0 0 224.308 0.926 10 0 BCAERN CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)C(=O)[O-] ZINC000309656647 171099719 /nfs/dbraw/zinc/09/97/19/171099719.db2.gz ZMPCVPGGVLZCPE-RKDXNWHRSA-N 0 0 226.276 0.156 10 0 BCAERN CC[C@@H]1COCCN1C(=O)c1c[nH]nc1N ZINC000036327734 171104004 /nfs/dbraw/zinc/10/40/04/171104004.db2.gz JYROIJMMSPGEEO-SSDOTTSWSA-N 0 0 224.264 0.243 10 0 BCAERN CC[C@@H]1COCCN1C(=O)c1csc(N)n1 ZINC000055185686 171106364 /nfs/dbraw/zinc/10/63/64/171106364.db2.gz SEBLGDHPGKCCFR-SSDOTTSWSA-N 0 0 241.316 0.976 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)N1CCCNC(=O)[C@H]1C ZINC000368529788 171134874 /nfs/dbraw/zinc/13/48/74/171134874.db2.gz FLXKIFGGDOTHKV-OPRDCNLKSA-N 0 0 239.319 0.705 10 0 BCAERN CC[C@@H]1Nc2nccnc2C2=NCCN21 ZINC000039100838 171150681 /nfs/dbraw/zinc/15/06/81/171150681.db2.gz QEBTXDCMBSUYNC-SSDOTTSWSA-N 0 0 203.249 0.700 10 0 BCAERN CC[C@@]1(C(=O)N[C@@H](C(=O)[O-])C2CC2)CC[NH2+]C1 ZINC000062904461 171195760 /nfs/dbraw/zinc/19/57/60/171195760.db2.gz HFGUSAYTUQOFRI-BXKDBHETSA-N 0 0 240.303 0.356 10 0 BCAERN CC[C@@]1(C)C(=O)NC(=S)N1C(C)=O ZINC000142524128 171197398 /nfs/dbraw/zinc/19/73/98/171197398.db2.gz ZHPXBLHVAYKOLP-QMMMGPOBSA-N 0 0 200.263 0.418 10 0 BCAERN CC[C@@]1(C)NC(=O)N(CCC(N)=S)C1=O ZINC000019472165 171208820 /nfs/dbraw/zinc/20/88/20/171208820.db2.gz CJSIPMWVXHASQO-SECBINFHSA-N 0 0 229.305 0.383 10 0 BCAERN CC[C@@]1(C)NC(=O)N(C[C@H](C)C(N)=S)C1=O ZINC000036678283 171208970 /nfs/dbraw/zinc/20/89/70/171208970.db2.gz ATECRHDJNGTXKZ-QUBYGPBYSA-N 0 0 243.332 0.629 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1CCC(OC)CC1 ZINC000035055789 171236010 /nfs/dbraw/zinc/23/60/10/171236010.db2.gz BMKDQONHTORZNU-SECBINFHSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)C[C@@H]1CCC[NH2+]C1 ZINC000054309005 171236162 /nfs/dbraw/zinc/23/61/62/171236162.db2.gz AGRGVFFPHSYMSQ-VHSXEESVSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@H](C)CNC(=O)c1ccc(N)nn1 ZINC000054492346 171284038 /nfs/dbraw/zinc/28/40/38/171284038.db2.gz NEXFNPPWIXVQAE-ZETCQYMHSA-N 0 0 208.265 0.835 10 0 BCAERN CC[C@H](C)C[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027648986 171297699 /nfs/dbraw/zinc/29/76/99/171297699.db2.gz MWHQWINWPMNIJX-XHNCKOQMSA-N 0 0 230.308 0.729 10 0 BCAERN CC[C@H](C)[N@H+](C)[C@@H](C)C(=O)N1CC[NH2+]CC1 ZINC000037110205 171309481 /nfs/dbraw/zinc/30/94/81/171309481.db2.gz FUAGGCYRBGHIBM-QWRGUYRKSA-N 0 0 227.352 0.537 10 0 BCAERN CC[C@H](C)N1C(=O)C[C@@H]([NH2+]C(C)C)C1=O ZINC000036853911 171317678 /nfs/dbraw/zinc/31/76/78/171317678.db2.gz JOYHHRAVWDQLGH-DTWKUNHWSA-N 0 0 212.293 0.910 10 0 BCAERN CC[C@H](C)NC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000171864892 171330513 /nfs/dbraw/zinc/33/05/13/171330513.db2.gz CYWANEABJOQZQW-DTWKUNHWSA-N 0 0 237.307 0.691 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)COC ZINC000103387562 171332238 /nfs/dbraw/zinc/33/22/38/171332238.db2.gz XYDUISMZRCNFJN-LPEHRKFASA-N 0 0 244.335 0.688 10 0 BCAERN CC[C@H](C)NC(=S)NC1=CCS(=O)(=O)C1 ZINC000012175896 171338328 /nfs/dbraw/zinc/33/83/28/171338328.db2.gz FYOGVNKNEFRYQF-ZETCQYMHSA-N 0 0 248.373 0.561 10 0 BCAERN CC[C@H](C)S(=O)(=O)N1CCNCC1 ZINC000036154933 171356699 /nfs/dbraw/zinc/35/66/99/171356699.db2.gz GCATUSMGHZBLQC-QMMMGPOBSA-N 0 0 206.311 0.020 10 0 BCAERN CC[C@H](C)[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000362974762 171368598 /nfs/dbraw/zinc/36/85/98/171368598.db2.gz BRMLWHCVZUZJQH-LPEHRKFASA-N 0 0 242.319 0.300 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)C1CCOCC1 ZINC000036321030 171370206 /nfs/dbraw/zinc/37/02/06/171370206.db2.gz CTSCTIMWYWZIFZ-GXSJLCMTSA-N 0 0 228.336 0.997 10 0 BCAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)Nc1cn[nH]c1 ZINC000035238757 171398790 /nfs/dbraw/zinc/39/87/90/171398790.db2.gz HWJXKEAGJCIDRK-XPUUQOCRSA-N 0 0 239.279 0.431 10 0 BCAERN CN(C)c1nccc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624681042 412200106 /nfs/dbraw/zinc/20/01/06/412200106.db2.gz FFWFLZYATGEPJJ-BDAKNGLRSA-N 0 0 238.291 0.104 10 0 BCAERN CC[C@H](NC(=O)c1ccnc(F)c1F)C(N)=O ZINC000291786539 171511587 /nfs/dbraw/zinc/51/15/87/171511587.db2.gz VQCRJGYTRCALPZ-LURJTMIESA-N 0 0 243.213 0.354 10 0 BCAERN CC[C@H](Nc1nc(C)ns1)C(N)=O ZINC000292402765 171552639 /nfs/dbraw/zinc/55/26/39/171552639.db2.gz RVKXZJQFLHZCMG-YFKPBYRVSA-N 0 0 200.267 0.522 10 0 BCAERN COC[C@@H]([NH3+])C(=O)N[C@]1(C)CC1(C)C ZINC000662708396 412272829 /nfs/dbraw/zinc/27/28/29/412272829.db2.gz WFQAXSIKEUCYST-GMSGAONNSA-N 0 0 200.282 0.265 10 0 BCAERN NC(=O)N1CCC(Nc2cc[nH]n2)CC1 ZINC000616619420 412289899 /nfs/dbraw/zinc/28/98/99/412289899.db2.gz HJQJBPDGJJVYMT-UHFFFAOYSA-N 0 0 209.253 0.365 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCC(=O)N(C)CC1 ZINC000662695770 412274353 /nfs/dbraw/zinc/27/43/53/412274353.db2.gz PQCOKJGMLLABER-MWLCHTKSSA-N 0 0 241.335 0.051 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC(=O)N(C)CC1 ZINC000662695766 412274554 /nfs/dbraw/zinc/27/45/54/412274554.db2.gz PQCOKJGMLLABER-GXSJLCMTSA-N 0 0 241.335 0.051 10 0 BCAERN N#Cc1cnnc(NC[C@H]2CCCC[C@H]2O)c1 ZINC000396911663 412279679 /nfs/dbraw/zinc/27/96/79/412279679.db2.gz PKUHRXAKVQRAQX-GHMZBOCLSA-N 0 0 232.287 1.311 10 0 BCAERN C[NH2+][C@@H](CC(C)(C)C)C(=O)N[C@@H]1CCNC1=O ZINC000662585588 412230336 /nfs/dbraw/zinc/23/03/36/412230336.db2.gz AHBHRWJZTYIPRP-BDAKNGLRSA-N 0 0 241.335 0.015 10 0 BCAERN C[C@H](Nc1cc(C#N)cnn1)[C@H]1CCCO1 ZINC000396939136 412241006 /nfs/dbraw/zinc/24/10/06/412241006.db2.gz SILMDIKSGYUPCS-WCBMZHEXSA-N 0 0 218.260 1.328 10 0 BCAERN CC[C@H]1CN(C(=O)N2CCSCC2)C[C@H]1O ZINC000336342469 171650875 /nfs/dbraw/zinc/65/08/75/171650875.db2.gz SVOXDRXPEILWNX-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN Nc1cccc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000662843355 412318770 /nfs/dbraw/zinc/31/87/70/412318770.db2.gz ISCLUHAWDNVSAS-SECBINFHSA-N 0 0 233.271 0.021 10 0 BCAERN O=C(N[C@@H](CO)C1CCC1)[C@H]1CC(F)(F)CN1 ZINC000662852534 412323116 /nfs/dbraw/zinc/32/31/16/412323116.db2.gz LMNOZFZOQUJHLY-BDAKNGLRSA-N 0 0 248.273 0.261 10 0 BCAERN CC[C@H](C)CCNC(=O)[C@@H]1COCCN1 ZINC000662855593 412325354 /nfs/dbraw/zinc/32/53/54/412325354.db2.gz JOJSVDICBDOANF-UWVGGRQHSA-N 0 0 214.309 0.527 10 0 BCAERN CC(C)(F)CCNC(=O)[C@@H]1COCCN1 ZINC000662872030 412328343 /nfs/dbraw/zinc/32/83/43/412328343.db2.gz IIKUEQJXKAJYGV-QMMMGPOBSA-N 0 0 218.272 0.229 10 0 BCAERN O=C(NCCCC1CCC1)[C@H]1COCCN1 ZINC000662874662 412332091 /nfs/dbraw/zinc/33/20/91/412332091.db2.gz JEUOTYRRIJIVBY-LLVKDONJSA-N 0 0 226.320 0.671 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]2C[C@@H]21)[C@@H]1COCCN1 ZINC000662873885 412332446 /nfs/dbraw/zinc/33/24/46/412332446.db2.gz SGGBCTRZWRBPQP-RHYQMDGZSA-N 0 0 238.331 0.527 10 0 BCAERN COC(=O)N1CCO[C@H](Nc2cc[nH]n2)C1 ZINC000616643732 412333913 /nfs/dbraw/zinc/33/39/13/412333913.db2.gz YDBBXOVMUIEXAR-QMMMGPOBSA-N 0 0 226.236 0.246 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2COCCN2)C[C@H](C)O1 ZINC000662889044 412336113 /nfs/dbraw/zinc/33/61/13/412336113.db2.gz QSQQFBDQUWCAJL-VWYCJHECSA-N 0 0 242.319 0.001 10 0 BCAERN O=C(NC1CC2(CCC2)C1)[C@@H]1COCCN1 ZINC000662908265 412342027 /nfs/dbraw/zinc/34/20/27/412342027.db2.gz HTGLYOWLZFZLSW-JTQLQIEISA-N 0 0 224.304 0.424 10 0 BCAERN CC[C@](C)(O)CN1C[C@H](C)S(=O)(=O)[C@@H](C)C1 ZINC000352711636 171700975 /nfs/dbraw/zinc/70/09/75/171700975.db2.gz XBQPMNIWJDHSHT-DCAQKATOSA-N 0 0 249.376 0.655 10 0 BCAERN CCc1cc2n[nH]c(=O)n2c(N2CCCC2)n1 ZINC000057330180 171776681 /nfs/dbraw/zinc/77/66/81/171776681.db2.gz CZFKKDAPHGYQQW-UHFFFAOYSA-N 0 0 233.275 0.580 10 0 BCAERN C[C@H]([NH3+])CC(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000663282246 412409494 /nfs/dbraw/zinc/40/94/94/412409494.db2.gz WQMLULIRLSVMTP-QMMMGPOBSA-N 0 0 230.308 0.683 10 0 BCAERN CCc1ccc(S(N)(=O)=O)c(N)c1 ZINC000039054557 171827961 /nfs/dbraw/zinc/82/79/61/171827961.db2.gz CUXSYWVCRYOQCY-UHFFFAOYSA-N 0 0 200.263 0.479 10 0 BCAERN CCc1ccc([C@@H]2NC(=O)[C@@H]3COCCN23)o1 ZINC000093884066 171836851 /nfs/dbraw/zinc/83/68/51/171836851.db2.gz HFPOYUCGVOZQKV-GXSJLCMTSA-N 0 0 236.271 0.671 10 0 BCAERN CCc1ccnc(S(N)(=O)=O)c1OC1CC1 ZINC000095724924 171905221 /nfs/dbraw/zinc/90/52/21/171905221.db2.gz BQIAGOGAQZQHIB-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1nc(COC)cc2n[nH]c(=O)n21 ZINC000045955821 171989834 /nfs/dbraw/zinc/98/98/34/171989834.db2.gz ILBISOGRXNVRKV-UHFFFAOYSA-N 0 0 208.221 0.126 10 0 BCAERN CCc1nc2n(n1)CCC[C@H]2NC(C)=O ZINC000088197638 172013884 /nfs/dbraw/zinc/01/38/84/172013884.db2.gz WHQRVOVCRYHBHO-MRVPVSSYSA-N 0 0 208.265 0.812 10 0 BCAERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)COC ZINC000088198283 172014354 /nfs/dbraw/zinc/01/43/54/172014354.db2.gz SUYCDZHCTDFASE-QMMMGPOBSA-N 0 0 238.291 0.438 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)NC1CC1)CC2 ZINC000114875363 172014792 /nfs/dbraw/zinc/01/47/92/172014792.db2.gz BVPPIVJYWZAXHA-SECBINFHSA-N 0 0 249.318 0.617 10 0 BCAERN CCc1nnnn1-c1ccc(F)cc1N ZINC000036335803 172068775 /nfs/dbraw/zinc/06/87/75/172068775.db2.gz HTXNQPGOLWIHHN-UHFFFAOYSA-N 0 0 207.212 0.946 10 0 BCAERN CCc1nnc2n1NC(C)=C(C(=O)OC)S2 ZINC000009280709 172069010 /nfs/dbraw/zinc/06/90/10/172069010.db2.gz HSGQFTVUHRTINY-ZETCQYMHSA-N 0 0 240.288 0.712 10 0 BCAERN CCn1c2[nH]c(=S)[nH]c2c(=O)[nH]c1=O ZINC000105861477 172132292 /nfs/dbraw/zinc/13/22/92/172132292.db2.gz QGXSEJFAADRYET-UHFFFAOYSA-N 0 0 212.234 0.095 10 0 BCAERN CCn1c(C)nnc1CN1CCCC[C@@H]1CO ZINC000303262717 172138594 /nfs/dbraw/zinc/13/85/94/172138594.db2.gz QBRWYSBCUBBVNN-LLVKDONJSA-N 0 0 238.335 0.953 10 0 BCAERN CCn1c(C)nnc1CN[C@H](C)Cn1cccn1 ZINC000264347775 172139292 /nfs/dbraw/zinc/13/92/92/172139292.db2.gz FRGPJHLTMKLMBM-SNVBAGLBSA-N 0 0 248.334 0.981 10 0 BCAERN CCn1c(C)nnc1CN[C@@H]1CCO[C@@H]1C ZINC000348154436 172139948 /nfs/dbraw/zinc/13/99/48/172139948.db2.gz VVUXAAXZZJDWAE-PSASIEDQSA-N 0 0 224.308 0.873 10 0 BCAERN CCn1cc(N)cc1C(=O)NC[C@H](O)C1CC1 ZINC000071277024 172178022 /nfs/dbraw/zinc/17/80/22/172178022.db2.gz VFDFCDRHQXIDQG-NSHDSACASA-N 0 0 237.303 0.591 10 0 BCAERN CCn1cc(NC(=O)c2nonc2N)cn1 ZINC000054420107 172184019 /nfs/dbraw/zinc/18/40/19/172184019.db2.gz NPYAXTBPCTUGBV-UHFFFAOYSA-N 0 0 222.208 0.121 10 0 BCAERN CCn1cc(N[C@H]2CC(=O)N(C)C2=O)cn1 ZINC000036850815 172188925 /nfs/dbraw/zinc/18/89/25/172188925.db2.gz VRHVRPMNSGKCAZ-QMMMGPOBSA-N 0 0 222.248 0.072 10 0 BCAERN CCn1ccnc(NCCn2cc(C)cn2)c1=O ZINC000222835345 172211532 /nfs/dbraw/zinc/21/15/32/172211532.db2.gz XFKYGRIWCGRUDF-UHFFFAOYSA-N 0 0 247.302 0.880 10 0 BCAERN CCn1ccnc1CN(CCO)C[C@@H](C)O ZINC000309334446 172220365 /nfs/dbraw/zinc/22/03/65/172220365.db2.gz UTQDGABQVKOPMT-SNVBAGLBSA-N 0 0 227.308 0.078 10 0 BCAERN CCn1ccnc1[C@@H](NC)c1cc[nH]n1 ZINC000062779833 172229455 /nfs/dbraw/zinc/22/94/55/172229455.db2.gz QLZZMOVWGCBPBM-VIFPVBQESA-N 0 0 205.265 0.935 10 0 BCAERN CCn1ccnc1[C@H](C)S(N)(=O)=O ZINC000095091273 172230234 /nfs/dbraw/zinc/23/02/34/172230234.db2.gz FVMCNZBRFJZBQH-LURJTMIESA-N 0 0 203.267 0.253 10 0 BCAERN CCn1cnnc1CNC(=O)C(C)(C)OC ZINC000224041355 172235696 /nfs/dbraw/zinc/23/56/96/172235696.db2.gz MHQYUXZMKVVRLF-UHFFFAOYSA-N 0 0 226.280 0.339 10 0 BCAERN CN(C(=O)[C@@H]([NH3+])C(C)(C)C)C(C)(C)C(=O)[O-] ZINC000061150899 172325366 /nfs/dbraw/zinc/32/53/66/172325366.db2.gz PAXQREQMSUCGQK-SSDOTTSWSA-N 0 0 230.308 0.681 10 0 BCAERN CN(C(=O)[C@@H]1CCC[NH2+]C1)C(C)(C)C(=O)[O-] ZINC000061150790 172327298 /nfs/dbraw/zinc/32/72/98/172327298.db2.gz OVBZPXNVYLCYPN-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C(=O)[C@H]([NH3+])C(C)(C)C)C(C)(C)C(=O)[O-] ZINC000077585455 172331326 /nfs/dbraw/zinc/33/13/26/172331326.db2.gz PAXQREQMSUCGQK-ZETCQYMHSA-N 0 0 230.308 0.681 10 0 BCAERN CN(C(=O)[C@H]1CCOC1)c1ccncc1N ZINC000042140805 172335165 /nfs/dbraw/zinc/33/51/65/172335165.db2.gz RZRGSCSKFQNEOS-QMMMGPOBSA-N 0 0 221.260 0.663 10 0 BCAERN CN(C(=O)c1cc(N)c[nH]1)C1CCOCC1 ZINC000036863734 172337506 /nfs/dbraw/zinc/33/75/06/172337506.db2.gz NBHYTCNPUJAWBA-UHFFFAOYSA-N 0 0 223.276 0.848 10 0 BCAERN CN(C(=O)c1cc[nH]n1)c1ccncc1N ZINC000062775362 172338391 /nfs/dbraw/zinc/33/83/91/172338391.db2.gz OQXLYLFKRLABHC-UHFFFAOYSA-N 0 0 217.232 0.664 10 0 BCAERN CN(C)C(=O)CCNc1ncnc(Cl)c1N ZINC000062364066 172361444 /nfs/dbraw/zinc/36/14/44/172361444.db2.gz ALWFTXYUVLGGJV-UHFFFAOYSA-N 0 0 243.698 0.602 10 0 BCAERN CN(C)C(=O)CC[S@](=O)c1ncccc1N ZINC000042198301 172361647 /nfs/dbraw/zinc/36/16/47/172361647.db2.gz NVIJQSJJNVVKEV-MRXNPFEDSA-N 0 0 241.316 0.250 10 0 BCAERN CN(C)C(=O)CS(=O)(=O)c1ccccc1N ZINC000042192057 172373761 /nfs/dbraw/zinc/37/37/61/172373761.db2.gz WPEPEOOZMXPSFZ-UHFFFAOYSA-N 0 0 242.300 0.131 10 0 BCAERN CN(C)C(=O)Cn1cnc2cc(N)ccc21 ZINC000052852500 172376513 /nfs/dbraw/zinc/37/65/13/172376513.db2.gz CQIXANCLRKSNBR-UHFFFAOYSA-N 0 0 218.260 0.707 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccco1 ZINC000070248331 172386002 /nfs/dbraw/zinc/38/60/02/172386002.db2.gz UFJDZYUCHLDFIN-SECBINFHSA-N 0 0 236.271 0.972 10 0 BCAERN CN(C)C(=O)c1cc(N)cc(S(C)(=O)=O)c1 ZINC000042805409 172388484 /nfs/dbraw/zinc/38/84/84/172388484.db2.gz CWOYGRPORRZXRJ-UHFFFAOYSA-N 0 0 242.300 0.374 10 0 BCAERN CN(C)C(=O)c1cc(N)c(OC2CC2)cn1 ZINC000095727949 172388865 /nfs/dbraw/zinc/38/88/65/172388865.db2.gz SVTIZLLCGJKRCN-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cnn2cc(N)cnc12 ZINC000040543718 172391751 /nfs/dbraw/zinc/39/17/51/172391751.db2.gz DVNAUGNSVHCWQY-UHFFFAOYSA-N 0 0 205.221 0.013 10 0 BCAERN CN(C)C(=O)c1cnc(Br)cn1 ZINC000095709430 172391939 /nfs/dbraw/zinc/39/19/39/172391939.db2.gz WBACFKLLTQSNGH-UHFFFAOYSA-N 0 0 230.065 0.941 10 0 BCAERN CN(C)C(=O)c1nccc(OC2CC2)c1N ZINC000095726928 172393388 /nfs/dbraw/zinc/39/33/88/172393388.db2.gz BIAUNIBURQGROL-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN C[NH+](C)C(C)(C)CNC(=O)C1(C(=O)[O-])CCC1 ZINC000050292703 172393906 /nfs/dbraw/zinc/39/39/06/172393906.db2.gz JWUJRJUPHBSXJU-UHFFFAOYSA-N 0 0 242.319 0.698 10 0 BCAERN CN(C)c1cc[nH+]cc1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000037793386 172574540 /nfs/dbraw/zinc/57/45/40/172574540.db2.gz PEMZUSXYRDVJIM-HTQZYQBOSA-N 0 0 249.270 0.807 10 0 BCAERN CN(CC1CC(O)C1)c1nccn2cnnc12 ZINC000091489484 172645848 /nfs/dbraw/zinc/64/58/48/172645848.db2.gz NQUSFJSMXSQHIA-UHFFFAOYSA-N 0 0 233.275 0.331 10 0 BCAERN CN(CCCO)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000310686157 172709146 /nfs/dbraw/zinc/70/91/46/172709146.db2.gz MLQKVVZCVSWJHC-UHFFFAOYSA-N 0 0 248.282 0.636 10 0 BCAERN CN(CCO)C(=O)c1sccc1N ZINC000040302506 172753321 /nfs/dbraw/zinc/75/33/21/172753321.db2.gz IWDGWRJNTOXRAZ-UHFFFAOYSA-N 0 0 200.263 0.395 10 0 BCAERN CN(Cc1ccoc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110355940 172901375 /nfs/dbraw/zinc/90/13/75/172901375.db2.gz IZJUUBQFZINLNG-VIFPVBQESA-N 0 0 222.244 0.374 10 0 BCAERN CN(N=O)C(=N)NC(=O)c1ccccc1 ZINC000005822901 172940992 /nfs/dbraw/zinc/94/09/92/172940992.db2.gz YHSOTDXSERVWSU-UHFFFAOYSA-N 0 0 206.205 0.964 10 0 BCAERN CN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1 ZINC000096064665 172962669 /nfs/dbraw/zinc/96/26/69/172962669.db2.gz NGKJFRFAYJXAIO-GHMZBOCLSA-N 0 0 247.298 0.850 10 0 BCAERN CN1C(=O)C[C@@H](Sc2ccncc2N)C1=O ZINC000036854712 172965010 /nfs/dbraw/zinc/96/50/10/172965010.db2.gz MVBCGBUWNRWUAX-MRVPVSSYSA-N 0 0 237.284 0.513 10 0 BCAERN C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2)CC1 ZINC000050289522 173011888 /nfs/dbraw/zinc/01/18/88/173011888.db2.gz BMMDNSHQYKYENL-UHFFFAOYSA-N 0 0 226.276 0.015 10 0 BCAERN CN1CCC[N@H+](CCCC(=O)[O-])CC1 ZINC000020433398 173014868 /nfs/dbraw/zinc/01/48/68/173014868.db2.gz LAKHUBFVSPMAGF-UHFFFAOYSA-N 0 0 200.282 0.489 10 0 BCAERN C[N@@H+]1CCC[C@@H](NC(=O)CCC(=O)[O-])C1 ZINC000040673232 173021530 /nfs/dbraw/zinc/02/15/30/173021530.db2.gz XSEPMCWDZGJNHK-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)C(=O)[O-] ZINC000309679685 173032986 /nfs/dbraw/zinc/03/29/86/173032986.db2.gz MWOZABBUQODJBV-BDAKNGLRSA-N 0 0 226.276 0.156 10 0 BCAERN C[N@@H+]1CCC[C@H](NC(=O)C2(C(=O)[O-])CC2)C1 ZINC000050291363 173043375 /nfs/dbraw/zinc/04/33/75/173043375.db2.gz BQKUDZBGTIRXGA-QMMMGPOBSA-N 0 0 226.276 0.062 10 0 BCAERN CN(C(=O)CCCC(=O)[O-])[C@H]1CCC[N@H+](C)C1 ZINC000053244689 173044095 /nfs/dbraw/zinc/04/40/95/173044095.db2.gz ATAZBRNKJNWSRM-JTQLQIEISA-N 0 0 242.319 0.794 10 0 BCAERN CN1CCN(C(=O)c2ccc(N)c(F)c2)CC1 ZINC000054405104 173070574 /nfs/dbraw/zinc/07/05/74/173070574.db2.gz NRMHMZCGQFWWFL-UHFFFAOYSA-N 0 0 237.278 0.796 10 0 BCAERN CN1CCN(C(=O)c2cccnc2N)CC1 ZINC000050697251 173074107 /nfs/dbraw/zinc/07/41/07/173074107.db2.gz IJNXACCAIRGJCJ-UHFFFAOYSA-N 0 0 220.276 0.051 10 0 BCAERN CN1CCN(C2N=NC(=S)S2)CC1 ZINC000044241573 173096223 /nfs/dbraw/zinc/09/62/23/173096223.db2.gz IUONILQHTOYHGE-UHFFFAOYSA-N 0 0 216.335 0.579 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C=C2CCC2)C1 ZINC000130279992 173102646 /nfs/dbraw/zinc/10/26/46/173102646.db2.gz HUZWRXYJVUGTSH-NSHDSACASA-N 0 0 224.304 0.544 10 0 BCAERN CN1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 ZINC000128856751 173106178 /nfs/dbraw/zinc/10/61/78/173106178.db2.gz NQCDAVOSNIEBIE-VHSXEESVSA-N 0 0 242.319 0.936 10 0 BCAERN C[N@@H+]1CC[C@H](NC(=O)C2(C(=O)[O-])CCC2)C1 ZINC000050291822 173150271 /nfs/dbraw/zinc/15/02/71/173150271.db2.gz ZTFRZOXLSJYXLE-QMMMGPOBSA-N 0 0 226.276 0.062 10 0 BCAERN CN1Cc2cc(S(N)(=O)=O)ccc2OC1=O ZINC000088613669 173199648 /nfs/dbraw/zinc/19/96/48/173199648.db2.gz WIBQZYNPULYWLK-UHFFFAOYSA-N 0 0 242.256 0.278 10 0 BCAERN CNC(=O)CC(=O)N[C@@H]1CCOc2ccccc21 ZINC000185016400 173231497 /nfs/dbraw/zinc/23/14/97/173231497.db2.gz YDEXXGQPGVNHQC-SNVBAGLBSA-N 0 0 248.282 0.763 10 0 BCAERN CNC(=O)CCN1c2ccc(N)cc2OCC1=O ZINC000061912236 173251647 /nfs/dbraw/zinc/25/16/47/173251647.db2.gz FCHXCMKNJPGUFY-UHFFFAOYSA-N 0 0 249.270 0.130 10 0 BCAERN CNC(=O)CCOc1cc(CO)ccc1OC ZINC000051760489 173261769 /nfs/dbraw/zinc/26/17/69/173261769.db2.gz RFACPQNVYMLZKW-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CNC(=O)CCNc1ccc2c(c1)OCO2 ZINC000051758325 173261835 /nfs/dbraw/zinc/26/18/35/173261835.db2.gz GNNFXHCTQPFTBN-UHFFFAOYSA-N 0 0 222.244 0.963 10 0 BCAERN CNC(=O)CCOc1ccc(F)cc1N ZINC000052065127 173262310 /nfs/dbraw/zinc/26/23/10/173262310.db2.gz XMQHMQQOQMACOR-UHFFFAOYSA-N 0 0 212.224 0.923 10 0 BCAERN CNC(=O)CCOC(=O)c1cc(N)ccc1F ZINC000051762402 173262461 /nfs/dbraw/zinc/26/24/61/173262461.db2.gz SMJQXAWDVOYNEA-UHFFFAOYSA-N 0 0 240.234 0.701 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc2c(c1)CCN2 ZINC000037271519 173266725 /nfs/dbraw/zinc/26/67/25/173266725.db2.gz PAUDBXSSNDRQFF-UHFFFAOYSA-N 0 0 247.298 0.473 10 0 BCAERN CNC(=O)CN(C)c1c(N)ccc(F)c1F ZINC000053164907 173272372 /nfs/dbraw/zinc/27/23/72/173272372.db2.gz UNQVYLZJRPJPQE-UHFFFAOYSA-N 0 0 229.230 0.729 10 0 BCAERN CNC(=O)CN(Cc1cccc(N)c1)C1CC1 ZINC000035366231 173273304 /nfs/dbraw/zinc/27/33/04/173273304.db2.gz WVGHFQLSVNSGBS-UHFFFAOYSA-N 0 0 233.315 0.979 10 0 BCAERN CNC(=O)CNc1ccc(OC)c(OC)c1 ZINC000020045784 173279039 /nfs/dbraw/zinc/27/90/39/173279039.db2.gz QSTLUSHVFKNJSJ-UHFFFAOYSA-N 0 0 224.260 0.862 10 0 BCAERN CNC(=O)COc1cc2c(cc1CO)OCO2 ZINC000042877001 173279207 /nfs/dbraw/zinc/27/92/07/173279207.db2.gz CGNDYWTUWZJJSH-UHFFFAOYSA-N 0 0 239.227 0.032 10 0 BCAERN CNC(=O)COc1ccc(CO)cc1OC ZINC000020032076 173279381 /nfs/dbraw/zinc/27/93/81/173279381.db2.gz HQBUURZZBILFOE-UHFFFAOYSA-N 0 0 225.244 0.312 10 0 BCAERN CNC(=O)C[C@@H]1c2ccccc2N(C)C1=O ZINC000238334460 173283435 /nfs/dbraw/zinc/28/34/35/173283435.db2.gz RTXJQAZHHGAGPA-SECBINFHSA-N 0 0 218.256 0.883 10 0 BCAERN CNC(=O)Cn1cc(NC2CCOCC2)cn1 ZINC000037787220 173284268 /nfs/dbraw/zinc/28/42/68/173284268.db2.gz PRKCJYXFKCCGIV-UHFFFAOYSA-N 0 0 238.291 0.220 10 0 BCAERN CNC(=O)NCC(=O)N[C@@H]1COc2ccccc21 ZINC000089569680 173289956 /nfs/dbraw/zinc/28/99/56/173289956.db2.gz LLPTWZNUJIKQBL-SECBINFHSA-N 0 0 249.270 0.165 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)Nc1cccc(N)c1 ZINC000042574328 173294688 /nfs/dbraw/zinc/29/46/88/173294688.db2.gz FTFQIOYUDIYZCA-SSDOTTSWSA-N 0 0 236.275 0.525 10 0 BCAERN CNC(=O)[C@@H](C)NCc1ccnc(C)n1 ZINC000038037974 173295230 /nfs/dbraw/zinc/29/52/30/173295230.db2.gz OEWOMPLFTMQYJN-SSDOTTSWSA-N 0 0 208.265 0.009 10 0 BCAERN CNC(=O)[C@@H](C)NC1=NC[C@@H](C)S1 ZINC000042572488 173295373 /nfs/dbraw/zinc/29/53/73/173295373.db2.gz SKCISSCOYGUATE-PHDIDXHHSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(C(N)=S)ccn1 ZINC000042573399 173295552 /nfs/dbraw/zinc/29/55/52/173295552.db2.gz QHLKGIUVCAUFCG-ZCFIWIBFSA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(Cl)ncn1 ZINC000042576172 173295727 /nfs/dbraw/zinc/29/57/27/173295727.db2.gz IEMQIKBXTSZJBA-RXMQYKEDSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nc(C)nc(C)c1F ZINC000309580878 173295750 /nfs/dbraw/zinc/29/57/50/173295750.db2.gz QIJCCJUOZOQYBW-ZCFIWIBFSA-N 0 0 226.255 0.779 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nc(Cl)nc(OC)n1 ZINC000061514351 173295826 /nfs/dbraw/zinc/29/58/26/173295826.db2.gz UIECYPWZXRJFEZ-SCSAIBSYSA-N 0 0 245.670 0.080 10 0 BCAERN CNC(=O)[C@@H](C)S(=O)(=O)c1ccc(N)cc1 ZINC000042193305 173296092 /nfs/dbraw/zinc/29/60/92/173296092.db2.gz PUIYNACSSLVSET-SSDOTTSWSA-N 0 0 242.300 0.177 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)c1cc(N)c(C)s1 ZINC000041048138 173296098 /nfs/dbraw/zinc/29/60/98/173296098.db2.gz GMVODDGTDAPWSR-RXMQYKEDSA-N 0 0 242.300 0.930 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(N)cc1OC ZINC000050505452 173296146 /nfs/dbraw/zinc/29/61/46/173296146.db2.gz KUOVSGXZRASQON-SSDOTTSWSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@@H](CC(C)C)NCc1ccncn1 ZINC000054789547 173296570 /nfs/dbraw/zinc/29/65/70/173296570.db2.gz FXLLXSWCHCMMLT-LLVKDONJSA-N 0 0 236.319 0.727 10 0 BCAERN CNC(=O)[C@@H](O)c1ccc(F)c(F)c1 ZINC000077296939 173297274 /nfs/dbraw/zinc/29/72/74/173297274.db2.gz HKQAQMPFWWEUHN-QMMMGPOBSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@@H]1C(NC)=CN=C[C@H]1OC1CC1 ZINC000095730703 173297407 /nfs/dbraw/zinc/29/74/07/173297407.db2.gz DFDNKMADYFZPCU-NXEZZACHSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1cccc(N)c1 ZINC000042393223 173298554 /nfs/dbraw/zinc/29/85/54/173298554.db2.gz SBSLZYPBSZJSDN-NSHDSACASA-N 0 0 219.288 0.984 10 0 BCAERN CNC(=O)[C@H](C)N(C)c1cccc(N)c1 ZINC000041022966 173301960 /nfs/dbraw/zinc/30/19/60/173301960.db2.gz VSHFFVDAJSRCKS-QMMMGPOBSA-N 0 0 207.277 0.840 10 0 BCAERN CNC(=O)[C@H](C)NC1=N[C@H](C)CS1 ZINC000042572491 173302683 /nfs/dbraw/zinc/30/26/83/173302683.db2.gz NJLUWEMYSMXWTK-RITPCOANSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@H](C)N[C@@H]1COc2cc(O)ccc21 ZINC000042560747 173303438 /nfs/dbraw/zinc/30/34/38/173303438.db2.gz PSTKAMQYOBABSD-OIBJUYFYSA-N 0 0 236.271 0.550 10 0 BCAERN CNC(=O)[C@H](C)N[C@H](C)C(=O)Nc1ccccc1 ZINC000042570089 173303499 /nfs/dbraw/zinc/30/34/99/173303499.db2.gz CEZSZHVMZNFQDW-VHSXEESVSA-N 0 0 249.314 0.738 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(C)cc2ncnn21 ZINC000042571596 173303877 /nfs/dbraw/zinc/30/38/77/173303877.db2.gz LDYYJLMVHRPOSL-QMMMGPOBSA-N 0 0 233.275 0.584 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(N)cc1F ZINC000042561115 173304180 /nfs/dbraw/zinc/30/41/80/173304180.db2.gz LCEFUHVUMPBDMR-LURJTMIESA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@H](C)Sc1ncccc1N ZINC000037190924 173304304 /nfs/dbraw/zinc/30/43/04/173304304.db2.gz XPAAWTBQMIHFET-LURJTMIESA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@H](C)Sc1nnc(N)s1 ZINC000020306875 173304423 /nfs/dbraw/zinc/30/44/23/173304423.db2.gz CHDHCTCVQSPYIV-VKHMYHEASA-N 0 0 218.307 0.347 10 0 BCAERN CNC(=O)[C@H]1C(NC)=CN=C[C@H]1OC1CC1 ZINC000095730709 173305686 /nfs/dbraw/zinc/30/56/86/173305686.db2.gz DFDNKMADYFZPCU-ZJUUUORDSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)c1cc(O)cc(C(=O)N(C)C)c1 ZINC000095712141 173309775 /nfs/dbraw/zinc/30/97/75/173309775.db2.gz RJNYBJRXJGVEJV-UHFFFAOYSA-N 0 0 222.244 0.454 10 0 BCAERN CNC(=O)c1cc(NCc2nc[nH]n2)ccn1 ZINC000037919994 173309877 /nfs/dbraw/zinc/30/98/77/173309877.db2.gz AFCMWDZUPMNFOW-UHFFFAOYSA-N 0 0 232.247 0.171 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cc(C=O)n1 ZINC000095722028 173309914 /nfs/dbraw/zinc/30/99/14/173309914.db2.gz NBRGKNTUKHDERS-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cnc(N2CCCC2)nc1C ZINC000072466571 173313378 /nfs/dbraw/zinc/31/33/78/173313378.db2.gz QGWVXRMLWYVJPA-UHFFFAOYSA-N 0 0 220.276 0.745 10 0 BCAERN CNC(=O)c1ccn(-c2cccc(N)c2)n1 ZINC000035427991 173313460 /nfs/dbraw/zinc/31/34/60/173313460.db2.gz NFRJSZJALWZPMS-UHFFFAOYSA-N 0 0 216.244 0.814 10 0 BCAERN CNC(=O)c1ncc(OC2CC2)cc1N ZINC000095723344 173314954 /nfs/dbraw/zinc/31/49/54/173314954.db2.gz PCZHJEGMSDQICG-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000061317934 173317957 /nfs/dbraw/zinc/31/79/57/173317957.db2.gz KMLOJXSVYHFNFL-SSDOTTSWSA-N 0 0 214.265 0.060 10 0 BCAERN C[NH2+]C(C)(C)C(=O)Nc1cncc(C(=O)[O-])c1 ZINC000062947048 173319007 /nfs/dbraw/zinc/31/90/07/173319007.db2.gz VEUPKLXUCQPTES-UHFFFAOYSA-N 0 0 237.259 0.716 10 0 BCAERN CNC1=NS(=O)(=O)c2cc(F)ccc2N1 ZINC000013524617 173321832 /nfs/dbraw/zinc/32/18/32/173321832.db2.gz PJHFBLBJDHHHNR-UHFFFAOYSA-N 0 0 229.236 0.515 10 0 BCAERN C[NH2+]CC(=O)N[C@@](C)(C(=O)[O-])c1ccccc1 ZINC000052880746 173332162 /nfs/dbraw/zinc/33/21/62/173332162.db2.gz YYDZDKUFKWEJEA-GFCCVEGCSA-N 0 0 236.271 0.322 10 0 BCAERN C[NH2+]CC(=O)N[C@]1(C(=O)[O-])CCC[C@@H](C)C1 ZINC000041036638 173333229 /nfs/dbraw/zinc/33/32/29/173333229.db2.gz FDOQEPTTXOPFNU-LDYMZIIASA-N 0 0 228.292 0.356 10 0 BCAERN C[NH2+]CC(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000040473656 173333853 /nfs/dbraw/zinc/33/38/53/173333853.db2.gz WPFAVSMUQPTPIZ-UHFFFAOYSA-N 0 0 226.207 0.682 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC000037043336 173333960 /nfs/dbraw/zinc/33/39/60/173333960.db2.gz YOOGKHKWHYBURU-UHFFFAOYSA-N 0 0 226.207 0.682 10 0 BCAERN C[NH2+]CC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000040470013 173334336 /nfs/dbraw/zinc/33/43/36/173334336.db2.gz FPPUNYUAIMEOMG-UHFFFAOYSA-N 0 0 208.217 0.543 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000042430529 173347747 /nfs/dbraw/zinc/34/77/47/173347747.db2.gz MRHNELRPZHBNMF-VHSXEESVSA-N 0 0 242.319 0.603 10 0 BCAERN CNc1cc(OCCOC)nc(COC)n1 ZINC000082492133 173475118 /nfs/dbraw/zinc/47/51/18/173475118.db2.gz UGQHIMIEQYBGBU-UHFFFAOYSA-N 0 0 227.264 0.690 10 0 BCAERN CNc1ccc(C(=O)N2CC[C@H](CCO)C2)cn1 ZINC000124370699 173475891 /nfs/dbraw/zinc/47/58/91/173475891.db2.gz ZMKOTGLPKYLNHS-SNVBAGLBSA-N 0 0 249.314 0.968 10 0 BCAERN CNc1cncc(S(N)(=O)=O)c1OC1CC1 ZINC000095729963 173484514 /nfs/dbraw/zinc/48/45/14/173484514.db2.gz RCHUZHXSBURUSB-UHFFFAOYSA-N 0 0 243.288 0.312 10 0 BCAERN CNc1snnc1CN1CCC[C@H](O)C1 ZINC000050817170 173490580 /nfs/dbraw/zinc/49/05/80/173490580.db2.gz GQAAYKHGDFUJPO-ZETCQYMHSA-N 0 0 228.321 0.537 10 0 BCAERN COC(=O)C1=CNC[C@H]2C(CO)=CC[C@H]12 ZINC000031414692 173517497 /nfs/dbraw/zinc/51/74/97/173517497.db2.gz XYHSTXNREBMIPY-IUCAKERBSA-N 0 0 209.245 0.201 10 0 biogenic,in-vitro BCAERN COC(=O)CCNC(=O)c1cccc(F)c1N ZINC000082697872 173560706 /nfs/dbraw/zinc/56/07/06/173560706.db2.gz KDHNPAOBLPSMIO-UHFFFAOYSA-N 0 0 240.234 0.701 10 0 BCAERN COC(=O)CCS(=O)(=O)C(F)(F)F ZINC000390822172 173565858 /nfs/dbraw/zinc/56/58/58/173565858.db2.gz OLBDOWNIGHPOTJ-UHFFFAOYSA-N 0 0 220.168 0.484 10 0 BCAERN COC(=O)CNCCNC(=O)OC(C)(C)C ZINC000002509460 173604730 /nfs/dbraw/zinc/60/47/30/173604730.db2.gz VIEPTRFLRKGQQM-UHFFFAOYSA-N 0 0 232.280 0.274 10 0 BCAERN COC(=O)[C@@H](C)NC(=O)c1cc(N)cc(N)c1 ZINC000049351536 173687382 /nfs/dbraw/zinc/68/73/82/173687382.db2.gz YBPSFFFVGQXKKY-ZCFIWIBFSA-N 0 0 237.259 0.142 10 0 BCAERN COC(=O)[C@@H](C)NC1CCN(C(C)=O)CC1 ZINC000042307413 173689060 /nfs/dbraw/zinc/68/90/60/173689060.db2.gz ISUOLGPBGUEYKG-MRVPVSSYSA-N 0 0 228.292 0.148 10 0 BCAERN COC(=O)[C@@H](C)Nc1ccc(N)c2nonc21 ZINC000049352297 173692066 /nfs/dbraw/zinc/69/20/66/173692066.db2.gz SAYGWMKVAFZMGK-RXMQYKEDSA-N 0 0 236.231 0.778 10 0 BCAERN COC(=O)[C@@H]1CCCN1C(=O)[C@]1(C)CCCO1 ZINC000094790520 173722294 /nfs/dbraw/zinc/72/22/94/173722294.db2.gz RBLDMQDKDYBNRS-CABZTGNLSA-N 0 0 241.287 0.720 10 0 BCAERN COC(=O)[C@@H]1CSC(c2ncccc2O)=N1 ZINC000003645670 173740263 /nfs/dbraw/zinc/74/02/63/173740263.db2.gz MXNMKXDOWGYTSV-LURJTMIESA-N 0 0 238.268 0.822 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)c1cn[nH]c1 ZINC000190742163 173757636 /nfs/dbraw/zinc/75/76/36/173757636.db2.gz OBUPYGVXOCWXQP-LLVKDONJSA-N 0 0 237.259 0.577 10 0 BCAERN COC(=O)[C@@]1(N)CCOc2ccccc21 ZINC000036142308 173759535 /nfs/dbraw/zinc/75/95/35/173759535.db2.gz QLUOXRAIWIXJDU-LLVKDONJSA-N 0 0 207.229 0.796 10 0 BCAERN COC(=O)[C@H](NCC(F)(F)F)[C@H]1CCOC1 ZINC000037973534 173803210 /nfs/dbraw/zinc/80/32/10/173803210.db2.gz GIOMCQRGWWHCHO-NKWVEPMBSA-N 0 0 241.209 0.716 10 0 BCAERN COC(=O)[C@H](O)Cc1ccc(OC)cc1 ZINC000014455514 173808307 /nfs/dbraw/zinc/80/83/07/173808307.db2.gz LDDFEROTLHOWEW-SNVBAGLBSA-N 0 0 210.229 0.772 10 0 BCAERN COC(=O)c1c(N)c2cccnc2n1C ZINC000019770016 173845107 /nfs/dbraw/zinc/84/51/07/173845107.db2.gz YLJJCJVOGITCLV-UHFFFAOYSA-N 0 0 205.217 0.942 10 0 BCAERN COC(=O)c1cc(C)nc2c1nc(C)n2CCO ZINC000217016344 173851722 /nfs/dbraw/zinc/85/17/22/173851722.db2.gz IOFISDMPKSHXTJ-UHFFFAOYSA-N 0 0 249.270 0.827 10 0 BCAERN COC(=O)c1ccc(-c2nsc(N)n2)nc1 ZINC000067173714 173865773 /nfs/dbraw/zinc/86/57/73/173865773.db2.gz UTSXBEVVKGPNRJ-UHFFFAOYSA-N 0 0 236.256 0.969 10 0 BCAERN COC(=O)c1ccc(NCc2cn[nH]c2)nn1 ZINC000038006535 173885077 /nfs/dbraw/zinc/88/50/77/173885077.db2.gz LBOGSDYGRSGKSY-UHFFFAOYSA-N 0 0 233.231 0.598 10 0 BCAERN COC(=O)c1ccccc1-c1noc(CN)n1 ZINC000073640779 173898444 /nfs/dbraw/zinc/89/84/44/173898444.db2.gz GFQGSYOPRHFREU-UHFFFAOYSA-N 0 0 233.227 0.982 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000335317495 173929319 /nfs/dbraw/zinc/92/93/19/173929319.db2.gz FQNBXLDODVCFQP-SFYZADRCSA-N 0 0 228.292 0.195 10 0 BCAERN COC1CCN(C(=O)c2cc(N)ccn2)CC1 ZINC000050701709 174026130 /nfs/dbraw/zinc/02/61/30/174026130.db2.gz HRAIRZVAOZYJPP-UHFFFAOYSA-N 0 0 235.287 0.915 10 0 BCAERN COC1CCN(C(=O)c2cc[nH]c(=O)c2)CC1 ZINC000230166657 174026137 /nfs/dbraw/zinc/02/61/37/174026137.db2.gz JRBIHAOTEHRFEK-UHFFFAOYSA-N 0 0 236.271 0.626 10 0 BCAERN COCC(=O)N(C)Cc1ccccc1N ZINC000048631459 174039322 /nfs/dbraw/zinc/03/93/22/174039322.db2.gz UQVKXZWUKSCYSK-UHFFFAOYSA-N 0 0 208.261 0.874 10 0 BCAERN COCC(=O)N[C@@H](C)c1nnc2n1CCC2 ZINC000070254985 174054215 /nfs/dbraw/zinc/05/42/15/174054215.db2.gz UDWYVJWDTMYEAG-ZETCQYMHSA-N 0 0 224.264 0.048 10 0 BCAERN COCC(=O)Nc1cc(OC)c(OC)cc1N ZINC000020344678 174057553 /nfs/dbraw/zinc/05/75/53/174057553.db2.gz UZGXODHEHPPEBC-UHFFFAOYSA-N 0 0 240.259 0.871 10 0 BCAERN COCCC(=O)NC[C@@H](O)c1ccc(N)cc1 ZINC000053730750 174130043 /nfs/dbraw/zinc/13/00/43/174130043.db2.gz PFESYGIQRCDGNH-LLVKDONJSA-N 0 0 238.287 0.455 10 0 BCAERN COCCCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000110823352 174160818 /nfs/dbraw/zinc/16/08/18/174160818.db2.gz GMQATJXIAGIPNT-JTQLQIEISA-N 0 0 243.303 0.967 10 0 BCAERN COCCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337695472 174167786 /nfs/dbraw/zinc/16/77/86/174167786.db2.gz AVCDAMUXTIBZLC-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN COCCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337695467 174167815 /nfs/dbraw/zinc/16/78/15/174167815.db2.gz AVCDAMUXTIBZLC-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN COCCCN(C)C(=O)c1ccc(N)cc1N ZINC000062030208 174214111 /nfs/dbraw/zinc/21/41/11/174214111.db2.gz ZCBJFZWHBUIQKW-UHFFFAOYSA-N 0 0 237.303 0.960 10 0 BCAERN COCCCN(C)C[C@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000062034862 174217560 /nfs/dbraw/zinc/21/75/60/174217560.db2.gz RERLDHTVVYACNR-LBPRGKRZSA-N 0 0 244.335 0.550 10 0 BCAERN COCCCNC(=O)c1cc(C)nc(N)n1 ZINC000058084883 174244938 /nfs/dbraw/zinc/24/49/38/174244938.db2.gz YYPWJCPJMGMJEJ-UHFFFAOYSA-N 0 0 224.264 0.134 10 0 BCAERN COCCCNc1ncc(C(=O)OC)cc1N ZINC000071261407 174252515 /nfs/dbraw/zinc/25/25/15/174252515.db2.gz OBNODVYUNBXZRD-UHFFFAOYSA-N 0 0 239.275 0.899 10 0 BCAERN COCCCOCC(=O)N[C@@H](C(C)=O)C(C)C ZINC000037747514 174254230 /nfs/dbraw/zinc/25/42/30/174254230.db2.gz BVAJJXCSYZTPQR-GFCCVEGCSA-N 0 0 245.319 0.769 10 0 BCAERN COCCN(CCOC)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000121910867 174296288 /nfs/dbraw/zinc/29/62/88/174296288.db2.gz LYIVQKIZUSHJDA-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN COCCN(CCOC)Cc1nnc(N)s1 ZINC000036239323 174296771 /nfs/dbraw/zinc/29/67/71/174296771.db2.gz KLHPMIRCARABCC-UHFFFAOYSA-N 0 0 246.336 0.215 10 0 BCAERN COCCN1C(=O)c2c(C)[nH]c(C)c2C1=O ZINC000072416653 174303784 /nfs/dbraw/zinc/30/37/84/174303784.db2.gz INNVEMTZNPBELK-UHFFFAOYSA-N 0 0 222.244 0.874 10 0 BCAERN COCCNC(=O)CN(C)c1cccc(F)n1 ZINC000042440645 174320456 /nfs/dbraw/zinc/32/04/56/174320456.db2.gz DKKLNDSDIUOSSZ-UHFFFAOYSA-N 0 0 241.266 0.420 10 0 BCAERN COCCNC(=O)COc1ccc(N)cc1F ZINC000049277602 174321340 /nfs/dbraw/zinc/32/13/40/174321340.db2.gz ZDCSJFOLXANZHA-UHFFFAOYSA-N 0 0 242.250 0.549 10 0 BCAERN COCCNC(=O)[C@H](C)NCc1ccco1 ZINC000034937523 174326410 /nfs/dbraw/zinc/32/64/10/174326410.db2.gz XKBSEUVZLDITDN-VIFPVBQESA-N 0 0 226.276 0.520 10 0 BCAERN COCCNC(=O)c1ccc(N)c(OC)c1 ZINC000036292927 174328722 /nfs/dbraw/zinc/32/87/22/174328722.db2.gz AWSAGBDZAGVTPS-UHFFFAOYSA-N 0 0 224.260 0.654 10 0 BCAERN COCCNC(=O)c1ccnc(-n2cnnc2)c1 ZINC000032646979 174329428 /nfs/dbraw/zinc/32/94/28/174329428.db2.gz BOFCUNVUJIWWSA-UHFFFAOYSA-N 0 0 247.258 0.039 10 0 BCAERN COCCN[C@H](C(N)=O)c1cccc(OC)c1 ZINC000053256751 174338972 /nfs/dbraw/zinc/33/89/72/174338972.db2.gz RYYHPWFMHXWENI-NSHDSACASA-N 0 0 238.287 0.458 10 0 BCAERN COCCNc1nc(C(C)C)cc(=O)[nH]1 ZINC000041601608 174341638 /nfs/dbraw/zinc/34/16/38/174341638.db2.gz WWCZMWPVLSBOGD-UHFFFAOYSA-N 0 0 211.265 0.952 10 0 BCAERN COCCNc1nc(-c2cccnc2)cc(=O)[nH]1 ZINC000057330919 174341815 /nfs/dbraw/zinc/34/18/15/174341815.db2.gz SBIYETKBBUKNKQ-UHFFFAOYSA-N 0 0 246.270 0.890 10 0 BCAERN COCCOCC(=O)N[C@H](C)C(C)C ZINC000041791335 174346874 /nfs/dbraw/zinc/34/68/74/174346874.db2.gz URPBDARTHCLHRR-SECBINFHSA-N 0 0 203.282 0.810 10 0 BCAERN COCCOc1ccc([C@H]([NH3+])C(=O)[O-])cc1 ZINC000072196336 174368597 /nfs/dbraw/zinc/36/85/97/174368597.db2.gz ICHRLIDXCJXGNG-JTQLQIEISA-N 0 0 225.244 0.796 10 0 BCAERN COCOc1ccc(S(N)(=O)=O)cc1F ZINC000238851175 174432607 /nfs/dbraw/zinc/43/26/07/174432607.db2.gz FREDFPLOMZSFQC-UHFFFAOYSA-N 0 0 235.236 0.456 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@@H](C)C(=O)OC ZINC000103520436 174434275 /nfs/dbraw/zinc/43/42/75/174434275.db2.gz ZWTKKHGUYWBYMX-RKDXNWHRSA-N 0 0 231.292 0.536 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H](C)Cn1cccn1 ZINC000103430772 174437594 /nfs/dbraw/zinc/43/75/94/174437594.db2.gz IFXYYMRURFKEOQ-WDEREUQCSA-N 0 0 239.319 0.918 10 0 BCAERN CON(C)CC(=O)Nc1cc(F)ccc1N ZINC000036828088 174659947 /nfs/dbraw/zinc/65/99/47/174659947.db2.gz FBCLEPGLJKOTQX-UHFFFAOYSA-N 0 0 227.239 0.840 10 0 BCAERN CO[C@@H](C)C(=O)N[C@H](C)c1nncn1C ZINC000168646986 174680618 /nfs/dbraw/zinc/68/06/18/174680618.db2.gz MMARZGXONYHJRT-RQJHMYQMSA-N 0 0 212.253 0.027 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000310109794 174776060 /nfs/dbraw/zinc/77/60/60/174776060.db2.gz FBZDHQHDSVDKMM-GWOFURMSSA-N 0 0 243.303 0.162 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCO[C@@H]2C)C1 ZINC000310174518 174776678 /nfs/dbraw/zinc/77/66/78/174776678.db2.gz UUXAYHVTMOWNKI-DBIOUOCHSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCO[C@H]2C)C1 ZINC000310174520 174776703 /nfs/dbraw/zinc/77/67/03/174776703.db2.gz UUXAYHVTMOWNKI-LNFKQOIKSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CC=CCC2)C1 ZINC000310157123 174776891 /nfs/dbraw/zinc/77/68/91/174776891.db2.gz QLCNZYGVDISLAS-IJLUTSLNSA-N 0 0 239.315 0.951 10 0 BCAERN CO[C@@]1(C(=O)NCC2(CO)CCC2)CCOC1 ZINC000353555781 174791682 /nfs/dbraw/zinc/79/16/82/174791682.db2.gz WNXPCANMZWHDLN-LBPRGKRZSA-N 0 0 243.303 0.071 10 0 BCAERN CO[C@H](C)CNc1nccnc1N(C)C ZINC000302709992 174838079 /nfs/dbraw/zinc/83/80/79/174838079.db2.gz ZEJYSVOPNOUWLM-MRVPVSSYSA-N 0 0 210.281 0.989 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC(F)(F)F)C1 ZINC000345471363 174903239 /nfs/dbraw/zinc/90/32/39/174903239.db2.gz KVILVZBXRKXGJR-BQBZGAKWSA-N 0 0 241.209 0.547 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H](O)[C@@H](C)C2)CCOC1 ZINC000356778423 174911996 /nfs/dbraw/zinc/91/19/96/174911996.db2.gz LUCKSTZYSOPNMR-JBLDHEPKSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](C)SC)CCOC1 ZINC000353601729 174912104 /nfs/dbraw/zinc/91/21/04/174912104.db2.gz LLSMTKFXSDXEJO-WCBMZHEXSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C(C)C)CCOC1 ZINC000355486252 174912972 /nfs/dbraw/zinc/91/29/72/174912972.db2.gz QDZYJFDKGRYXOY-GXSJLCMTSA-N 0 0 215.293 0.953 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCCC[C@@H]2O)CCOC1 ZINC000356396580 174912987 /nfs/dbraw/zinc/91/29/87/174912987.db2.gz OZKDYRUHSSQQRO-JBLDHEPKSA-N 0 0 243.303 0.212 10 0 BCAERN COc1c(N)cc(C)cc1S(N)(=O)=O ZINC000011736749 174933160 /nfs/dbraw/zinc/93/31/60/174933160.db2.gz VZYYOGILWFGOGC-UHFFFAOYSA-N 0 0 216.262 0.233 10 0 BCAERN COc1c(OC2CC2)cncc1C(N)=O ZINC000095728694 174935340 /nfs/dbraw/zinc/93/53/40/174935340.db2.gz HOXNBFBCXGRKAQ-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1cc(NC(=O)c2cn[nH]n2)ccc1N ZINC000071215202 175000684 /nfs/dbraw/zinc/00/06/84/175000684.db2.gz CSMAWRFYGQOWON-UHFFFAOYSA-N 0 0 233.231 0.648 10 0 BCAERN COc1cc(OC)c([C@H](O)CO)c(OC)c1 ZINC000083263669 175007888 /nfs/dbraw/zinc/00/78/88/175007888.db2.gz QQRBJELYSJGSBR-MRVPVSSYSA-N 0 0 228.244 0.738 10 0 BCAERN COc1cc(OC)cc([C@@H](N)C(N)=O)c1 ZINC000037460249 175010868 /nfs/dbraw/zinc/01/08/68/175010868.db2.gz IKQQJPMBCIDDNY-SECBINFHSA-N 0 0 210.233 0.189 10 0 BCAERN COc1cc(OC)cc([C@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000001714328 175011421 /nfs/dbraw/zinc/01/14/21/175011421.db2.gz GTDVDQOKULTDJQ-UWVGGRQHSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cc(OC)nc(NC(=O)C2CC2)n1 ZINC000000537060 175011635 /nfs/dbraw/zinc/01/16/35/175011635.db2.gz YGNKSLGDVXLPDO-UHFFFAOYSA-N 0 0 223.232 0.842 10 0 BCAERN COc1cc(OC)nc([S@](C)=O)n1 ZINC000034345195 175012219 /nfs/dbraw/zinc/01/22/19/175012219.db2.gz PVMSEKLNZHSKFG-CYBMUJFWSA-N 0 0 202.235 0.231 10 0 BCAERN COc1cc(S(N)(=O)=O)c(OC2CC2)cn1 ZINC000095731351 175013461 /nfs/dbraw/zinc/01/34/61/175013461.db2.gz ZXBTVQXADYOKFK-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc2[nH]c(=O)c(=O)oc2cc1OC ZINC000026648801 175028475 /nfs/dbraw/zinc/02/84/75/175028475.db2.gz HIROQYZVZOWXTD-UHFFFAOYSA-N 0 0 223.184 0.911 10 0 BCAERN COc1ccc(-n2c(=O)sn(C)c2=O)cc1 ZINC000000027363 175043907 /nfs/dbraw/zinc/04/39/07/175043907.db2.gz PDTUDJWWGQIQSW-UHFFFAOYSA-N 0 0 238.268 0.606 10 0 BCAERN COc1ccc(-n2cc[nH]c(=O)c2=O)c(F)c1 ZINC000229015517 175044248 /nfs/dbraw/zinc/04/42/48/175044248.db2.gz FAIABDGOUMSDSB-UHFFFAOYSA-N 0 0 236.202 0.674 10 0 BCAERN COc1ccc(C(=O)CN2C(=O)CNC2=O)cc1 ZINC000047821295 175053624 /nfs/dbraw/zinc/05/36/24/175053624.db2.gz BGWBYRPNOMITKH-UHFFFAOYSA-N 0 0 248.238 0.430 10 0 BCAERN COc1ccc(C(=O)C[NH2+]CC(=O)[O-])cc1 ZINC000098124792 175053883 /nfs/dbraw/zinc/05/38/83/175053883.db2.gz ZZVLPLITVNRAHV-UHFFFAOYSA-N 0 0 223.228 0.552 10 0 BCAERN COc1ccc(C(=O)C[NH2+]CC(=O)[O-])cc1F ZINC000098126634 175053967 /nfs/dbraw/zinc/05/39/67/175053967.db2.gz MDVHEMOESWHAIZ-UHFFFAOYSA-N 0 0 241.218 0.691 10 0 BCAERN COc1ccc(C(=O)N2CCOCC2)c(N)c1 ZINC000082302185 175057472 /nfs/dbraw/zinc/05/74/72/175057472.db2.gz GOBMFNXDFNPRQE-UHFFFAOYSA-N 0 0 236.271 0.750 10 0 BCAERN COc1ccc(C(=O)[O-])cc1NC(N)=[NH2+] ZINC000039087131 175064925 /nfs/dbraw/zinc/06/49/25/175064925.db2.gz RDLHRXWAVHLGPM-UHFFFAOYSA-N 0 0 209.205 0.699 10 0 BCAERN COc1ccc(C)cc1NC[C@H](O)CO ZINC000037877787 175078179 /nfs/dbraw/zinc/07/81/79/175078179.db2.gz MHPIOJSRICDOJV-VIFPVBQESA-N 0 0 211.261 0.769 10 0 BCAERN COc1ccc(CN2C(=O)CNCC2=O)cc1 ZINC000049826380 175097923 /nfs/dbraw/zinc/09/79/23/175097923.db2.gz AWKVFZIPJJYDHI-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1ccc(CNN2CCN(C)CC2)cc1 ZINC000075423522 175107956 /nfs/dbraw/zinc/10/79/56/175107956.db2.gz PFNICXPIHSWRGD-UHFFFAOYSA-N 0 0 235.331 0.947 10 0 BCAERN COc1ccc(CO)cc1O[C@@H]1CCOC1=O ZINC000020032274 175113574 /nfs/dbraw/zinc/11/35/74/175113574.db2.gz DAYSDWDRZMIHIR-SNVBAGLBSA-N 0 0 238.239 0.882 10 0 BCAERN COc1ccc(CO[C@H]2NN(C)C=C2N)cc1 ZINC000100408638 175114465 /nfs/dbraw/zinc/11/44/65/175114465.db2.gz CETALCXQPBPEBU-GFCCVEGCSA-N 0 0 235.287 0.788 10 0 BCAERN COc1ccc(N)c(N2C(=O)[C@@H]3C[C@@H]3C2=O)c1 ZINC000063214904 175136989 /nfs/dbraw/zinc/13/69/89/175136989.db2.gz MVILLGYJVVYAFD-OCAPTIKFSA-N 0 0 232.239 0.787 10 0 BCAERN COc1ccc(N)cc1Cn1ccc(=O)[nH]c1=O ZINC000034959370 175138302 /nfs/dbraw/zinc/13/83/02/175138302.db2.gz KQLWDXUQQPQELC-UHFFFAOYSA-N 0 0 247.254 0.176 10 0 BCAERN COc1ccc(N)cc1O[C@H]1CCOC1=O ZINC000019818011 175138384 /nfs/dbraw/zinc/13/83/84/175138384.db2.gz WHTMLCFSEGHNNM-VIFPVBQESA-N 0 0 223.228 0.972 10 0 BCAERN COc1ccc(NC(=O)C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000008475004 175142444 /nfs/dbraw/zinc/14/24/44/175142444.db2.gz GSRNYSSPAIVGJU-VIFPVBQESA-N 0 0 238.243 0.436 10 0 BCAERN COc1ccc(NC(=O)C[S@](C)=O)c(N)c1 ZINC000040971974 175142580 /nfs/dbraw/zinc/14/25/80/175142580.db2.gz YCRIYIONZYQUHB-MRXNPFEDSA-N 0 0 242.300 0.594 10 0 BCAERN COc1ccc(O)c(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000061893020 175158972 /nfs/dbraw/zinc/15/89/72/175158972.db2.gz OBNJNMSIAMKZPU-QMMMGPOBSA-N 0 0 211.217 0.355 10 0 BCAERN COc1ccc(OC)c([C@@H]2NCCNC2=O)c1 ZINC000041269502 175168106 /nfs/dbraw/zinc/16/81/06/175168106.db2.gz QZANLZAYTJLUNO-NSHDSACASA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc(S(C)(=O)=O)cc1CO ZINC000096300599 175174495 /nfs/dbraw/zinc/17/44/95/175174495.db2.gz DFLMXZOSHCZHAX-UHFFFAOYSA-N 0 0 216.258 0.591 10 0 BCAERN COc1ccc(S(=O)(=O)NN)c(Cl)c1 ZINC000071547526 175174510 /nfs/dbraw/zinc/17/45/10/175174510.db2.gz UCDHNUCTIUEAOI-UHFFFAOYSA-N 0 0 236.680 0.501 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)cc1 ZINC000084554315 175185197 /nfs/dbraw/zinc/18/51/97/175185197.db2.gz VTXPVECINSUFED-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)cc1F ZINC000041243956 175185233 /nfs/dbraw/zinc/18/52/33/175185233.db2.gz KFTOELWFXTXVHC-JTQLQIEISA-N 0 0 224.235 0.595 10 0 BCAERN COc1ccc([C@H]2CS(=O)(=O)CCN2)cc1 ZINC000070674919 175197232 /nfs/dbraw/zinc/19/72/32/175197232.db2.gz XSGWYNXUPWOKHI-LLVKDONJSA-N 0 0 241.312 0.754 10 0 BCAERN COc1ccc2c(c1)[C@@H](C(=O)[O-])[NH2+]CC2 ZINC000074183258 175213630 /nfs/dbraw/zinc/21/36/30/175213630.db2.gz QNHCBGVIUHXVHP-JTQLQIEISA-N 0 0 207.229 0.967 10 0 BCAERN COc1ccc2sc(S(N)(=O)=O)nc2c1 ZINC000039433930 175232219 /nfs/dbraw/zinc/23/22/19/175232219.db2.gz PJEUMAIFFMKVAT-UHFFFAOYSA-N 0 0 244.297 0.952 10 0 BCAERN COc1cccc(C(=O)C[NH2+][C@@H](C)C(=O)[O-])c1 ZINC000098126192 175242033 /nfs/dbraw/zinc/24/20/33/175242033.db2.gz RUONSZVXWMCOGE-QMMMGPOBSA-N 0 0 237.255 0.941 10 0 BCAERN COc1cccc(C(=O)NCC(N)=S)c1 ZINC000040349468 175244506 /nfs/dbraw/zinc/24/45/06/175244506.db2.gz ANSJQEWATKJFGY-UHFFFAOYSA-N 0 0 224.285 0.711 10 0 BCAERN COc1cccc(CN2C(=O)CC[C@H](N)C2=O)c1 ZINC000057956439 175257278 /nfs/dbraw/zinc/25/72/78/175257278.db2.gz JRRRKLFPPYFBHY-NSHDSACASA-N 0 0 248.282 0.672 10 0 BCAERN COc1cccc(NC2=CC(=O)N(C)C2=O)c1 ZINC000021945257 175277929 /nfs/dbraw/zinc/27/79/29/175277929.db2.gz MTVVLOZANQJUPI-UHFFFAOYSA-N 0 0 232.239 0.990 10 0 BCAERN COc1cccc2c1C(=O)N1CCNC[C@@H]21 ZINC000035270829 175300700 /nfs/dbraw/zinc/30/07/00/175300700.db2.gz AGESLMCHEVXSAE-VIFPVBQESA-N 0 0 218.256 0.795 10 0 BCAERN COc1ccccc1CNN1CCN(C)CC1 ZINC000075423862 175329621 /nfs/dbraw/zinc/32/96/21/175329621.db2.gz FMEJUAQOLVJCKQ-UHFFFAOYSA-N 0 0 235.331 0.947 10 0 BCAERN COc1ccccc1C[C@@]1(C)NCCNC1=O ZINC000051925115 175332761 /nfs/dbraw/zinc/33/27/61/175332761.db2.gz SZYXJXLXFBNUHU-CYBMUJFWSA-N 0 0 234.299 0.716 10 0 BCAERN COc1ccccc1Cc1nc(N)n[nH]1 ZINC000003723237 175334502 /nfs/dbraw/zinc/33/45/02/175334502.db2.gz JHOYTWMHVCMYPN-UHFFFAOYSA-N 0 0 204.233 0.986 10 0 BCAERN COc1ccccc1Cn1cnc(CN)n1 ZINC000061843100 175334542 /nfs/dbraw/zinc/33/45/42/175334542.db2.gz YATCVOXQHNJRNJ-UHFFFAOYSA-N 0 0 218.260 0.794 10 0 BCAERN COc1ccccc1NC(=O)c1n[nH]c(N)n1 ZINC000055163955 175336589 /nfs/dbraw/zinc/33/65/89/175336589.db2.gz UUNORBQGVKCMHR-UHFFFAOYSA-N 0 0 233.231 0.648 10 0 BCAERN COc1ccccc1N[C@H]1COC[C@H]1O ZINC000037874610 175339691 /nfs/dbraw/zinc/33/96/91/175339691.db2.gz LBXCXPXTFIGTIT-VHSXEESVSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccccc1OC[C@@H]([NH3+])CC(=O)[O-] ZINC000057516926 175342016 /nfs/dbraw/zinc/34/20/16/175342016.db2.gz ZWDFYRXZHISSPC-QMMMGPOBSA-N 0 0 225.244 0.876 10 0 BCAERN COc1ccccc1[C@@H](O)Cn1cccnc1=O ZINC000044182223 175347534 /nfs/dbraw/zinc/34/75/34/175347534.db2.gz VCMQLXLNDADMDT-NSHDSACASA-N 0 0 246.266 0.986 10 0 BCAERN COc1ccnc(N2C[C@@H](F)C[C@H]2CO)n1 ZINC000363743331 175362241 /nfs/dbraw/zinc/36/22/41/175362241.db2.gz JHMKOXKMKHHRBM-YUMQZZPRSA-N 0 0 227.239 0.394 10 0 BCAERN COc1nc(N)nc2c1C[C@@H](C)C(=O)N2 ZINC000034213410 175392957 /nfs/dbraw/zinc/39/29/57/175392957.db2.gz QUFXHYYPBOYVSR-SCSAIBSYSA-N 0 0 208.221 0.198 10 0 BCAERN COc1nc(NC(C)C)nc(N(C)C#N)n1 ZINC000016856731 175395893 /nfs/dbraw/zinc/39/58/93/175395893.db2.gz WFHJGDAPHIQEEC-UHFFFAOYSA-N 0 0 222.252 0.618 10 0 BCAERN COc1nc(N[C@H]2CCCNC2=O)ccc1N ZINC000050397354 175396131 /nfs/dbraw/zinc/39/61/31/175396131.db2.gz DAJCASSJLCPPIP-QMMMGPOBSA-N 0 0 236.275 0.363 10 0 BCAERN COc1ncccc1-c1nnc2n1CCNC2 ZINC000061446948 175404362 /nfs/dbraw/zinc/40/43/62/175404362.db2.gz JWBPENMFCOYENU-UHFFFAOYSA-N 0 0 231.259 0.452 10 0 BCAERN CS(=O)(=O)Nc1cccc(CO)c1 ZINC000037976942 175433862 /nfs/dbraw/zinc/43/38/62/175433862.db2.gz VPZIJOVNCXBFON-UHFFFAOYSA-N 0 0 201.247 0.550 10 0 BCAERN CSCCC(=O)[C@@H]1CC(=O)N(C)C1=O ZINC000100251542 175469893 /nfs/dbraw/zinc/46/98/93/175469893.db2.gz DJRDJKTZIYNAOO-LURJTMIESA-N 0 0 215.274 0.314 10 0 BCAERN CS[C@@H]1C[C@H]2C[C@@H]1[C@]([NH3+])(C(=O)[O-])C2 ZINC000039085008 175552222 /nfs/dbraw/zinc/55/22/22/175552222.db2.gz MVAFYHUYMVTCNA-AYHNYZOXSA-N 0 0 201.291 0.930 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)c1ccc(N)nn1 ZINC000050703517 175632873 /nfs/dbraw/zinc/63/28/73/175632873.db2.gz HMFPNQCWWOHAPP-ZETCQYMHSA-N 0 0 220.276 0.929 10 0 BCAERN OC[C@H]1COCCN1CCn1cc(Cl)cn1 ZINC000312883473 487631238 /nfs/dbraw/zinc/63/12/38/487631238.db2.gz YRGJSZFTODYNNM-JTQLQIEISA-N 0 0 245.710 0.230 10 0 BCAERN C[C@@H](CNC(=O)/C=C/C(=O)[O-])C[NH+]1CCCC1 ZINC000062070488 175721426 /nfs/dbraw/zinc/72/14/26/175721426.db2.gz QIEUTBKJBBDNMG-YEZKRMTDSA-N 0 0 240.303 0.475 10 0 BCAERN C[C@@H](CNC(=O)N(C)CCC[NH+](C)C)C(=O)[O-] ZINC000104199506 175725059 /nfs/dbraw/zinc/72/50/59/175725059.db2.gz AUVPVXKWLSTSDK-VIFPVBQESA-N 0 0 245.323 0.300 10 0 BCAERN C[C@@H](CO)[C@@H](C)NC(=O)N1CCOCC1 ZINC000125496652 175760727 /nfs/dbraw/zinc/76/07/27/175760727.db2.gz BWDVBAJDANVCLS-DTWKUNHWSA-N 0 0 216.281 0.045 10 0 BCAERN C[C@@H]([NH3+])C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000104254962 175798270 /nfs/dbraw/zinc/79/82/70/175798270.db2.gz BDMMYFIAAONBMX-MRVPVSSYSA-N 0 0 236.271 0.391 10 0 BCAERN C[C@@H]([NH3+])CC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000040479587 175802286 /nfs/dbraw/zinc/80/22/86/175802286.db2.gz IBICWLXWKXHGLD-MRVPVSSYSA-N 0 0 228.292 0.627 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)c[nH]1)[C@@H]1CCCO1 ZINC000036863162 175847990 /nfs/dbraw/zinc/84/79/90/175847990.db2.gz MSBGOPWWHCPKEP-XCBNKYQSSA-N 0 0 223.276 0.894 10 0 BCAERN C[C@@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(=O)N(C)C ZINC000037561993 175859511 /nfs/dbraw/zinc/85/95/11/175859511.db2.gz ZWNYAVDURBIJPV-XNWIYYODSA-N 0 0 242.319 0.696 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccccc1)C(N)=S ZINC000040362320 175909733 /nfs/dbraw/zinc/90/97/33/175909733.db2.gz WCTFDGPWWYOMAE-SSDOTTSWSA-N 0 0 244.341 0.640 10 0 BCAERN C[C@@H](Nc1nncc2ccccc21)C(N)=O ZINC000035149170 175940088 /nfs/dbraw/zinc/94/00/88/175940088.db2.gz RBNZGVBQKOGDLM-SSDOTTSWSA-N 0 0 216.244 0.916 10 0 BCAERN C[C@@H](c1ccc[nH]1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000095068300 176016928 /nfs/dbraw/zinc/01/69/28/176016928.db2.gz LAMJXAMQSNANMF-WCBMZHEXSA-N 0 0 223.276 0.434 10 0 BCAERN C[C@@H](c1ccccc1)N1CC(=O)NC(=O)C1 ZINC000049816635 176019793 /nfs/dbraw/zinc/01/97/93/176019793.db2.gz QTGDCKPYOLJCLC-VIFPVBQESA-N 0 0 218.256 0.706 10 0 BCAERN C[C@@H](c1cccnc1)n1c(N)cc(=O)[nH]c1=O ZINC000035692240 176029944 /nfs/dbraw/zinc/02/99/44/176029944.db2.gz MAWMPWOONAUJQA-ZETCQYMHSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@@H](c1ccncc1)n1c(N)cc(=O)[nH]c1=O ZINC000035693701 176036029 /nfs/dbraw/zinc/03/60/29/176036029.db2.gz KFEIQGKZYVLXRD-ZETCQYMHSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@@H]1C(=O)OC2(CC[NH+](C)CC2)[C@H]1C(=O)[O-] ZINC000039110997 176047690 /nfs/dbraw/zinc/04/76/90/176047690.db2.gz IJRIVBGOBYWUOO-JGVFFNPUSA-N 0 0 227.260 0.345 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)C1=NNC(=O)CC1 ZINC000035132800 176078937 /nfs/dbraw/zinc/07/89/37/176078937.db2.gz TVCRQDZUGFVMPN-BDAKNGLRSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)c1nonc1N ZINC000049834511 176087512 /nfs/dbraw/zinc/08/75/12/176087512.db2.gz CJVKWNZFYDCHQM-RNFRBKRXSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@@H]1CCCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000070158061 176091269 /nfs/dbraw/zinc/09/12/69/176091269.db2.gz WDHYLHKYYPKPDZ-SECBINFHSA-N 0 0 237.303 0.901 10 0 BCAERN C[C@@H]1CCC[N@@H+]1C[C@]1(C(=O)[O-])CCOC1 ZINC000051286373 176108054 /nfs/dbraw/zinc/10/80/54/176108054.db2.gz OLPCUJJVLLEDAA-MWLCHTKSSA-N 0 0 213.277 0.962 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)C[NH2+]CC(=O)[O-])[C@@H]1C ZINC000035385498 176121789 /nfs/dbraw/zinc/12/17/89/176121789.db2.gz QUHODSNDYRGWSF-OPRDCNLKSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)c2nonc2N)C1 ZINC000049835086 176122381 /nfs/dbraw/zinc/12/23/81/176122381.db2.gz LCVMSIZTOZTENV-RNFRBKRXSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCNC(=O)[C@H]1C ZINC000300215040 176126228 /nfs/dbraw/zinc/12/62/28/176126228.db2.gz HVRQTNPCYDZMFX-BBBLOLIVSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@](C)(O)C[NH+](C)C ZINC000300419626 176127139 /nfs/dbraw/zinc/12/71/39/176127139.db2.gz YYVPKRRJULYLLR-MDZLAQPJSA-N 0 0 242.363 0.851 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NC[C@](C)(O)CO ZINC000300231126 176146782 /nfs/dbraw/zinc/14/67/82/176146782.db2.gz BCOTUOHEXFDMJS-KKZNHRDASA-N 0 0 215.293 0.282 10 0 BCAERN C[C@@H]1CCC[C@H]2N(C)C=C(C(N)=O)C(=O)N12 ZINC000006030904 176151614 /nfs/dbraw/zinc/15/16/14/176151614.db2.gz PDYZVPFJLHCRGG-APPZFPTMSA-N 0 0 223.276 0.028 10 0 BCAERN C[C@@H]1CCC[C@](NC(=O)CC[NH3+])(C(=O)[O-])C1 ZINC000041036606 176152385 /nfs/dbraw/zinc/15/23/85/176152385.db2.gz CGZPPNSCCYBRGV-LDYMZIIASA-N 0 0 228.292 0.485 10 0 BCAERN C[C@@H]1CC[NH2+]CCN1C(=O)C(F)(F)F ZINC000062570217 176184473 /nfs/dbraw/zinc/18/44/73/176184473.db2.gz GXPUXFHXNRFSKB-ZCFIWIBFSA-N 0 0 210.199 0.759 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC1(CO)CCCC1 ZINC000124186568 176191495 /nfs/dbraw/zinc/19/14/95/176191495.db2.gz YZCJYKZGXOZNMF-ZJUUUORDSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)C2=NNC(=O)CC2)CC1 ZINC000252954639 176209810 /nfs/dbraw/zinc/20/98/10/176209810.db2.gz IAEWXGOIZRWMMS-KYZUINATSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CCCO)O1 ZINC000300848788 176219695 /nfs/dbraw/zinc/21/96/95/176219695.db2.gz SGONKVDFVAOTKF-RKDXNWHRSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](C)[C@H](O)C2)O1 ZINC000351863611 176219990 /nfs/dbraw/zinc/21/99/90/176219990.db2.gz QRVWJIYNOQKRNI-ZYUZMQFOSA-N 0 0 213.277 0.393 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)C[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859800 176221753 /nfs/dbraw/zinc/22/17/53/176221753.db2.gz FDFRSWZUKYVBPX-ALCGYSGWSA-N 0 0 226.276 0.213 10 0 BCAERN C[C@H]1CN(C(=O)C2=NNC(=O)CC2)C[C@H]1C ZINC000085629446 176242867 /nfs/dbraw/zinc/24/28/67/176242867.db2.gz SVHSJMRQRZFYCO-OCAPTIKFSA-N 0 0 223.276 0.367 10 0 BCAERN C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](O)[C@@H]1O ZINC000197204725 176252765 /nfs/dbraw/zinc/25/27/65/176252765.db2.gz MCLZWJCLPUVPJJ-IWSPIJDZSA-N 0 0 231.292 0.595 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)[C@H](C)CO1 ZINC000036863245 176259598 /nfs/dbraw/zinc/25/95/98/176259598.db2.gz GMGWWSTVIVZSFE-HTQZYQBOSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@@H]1CN(C(C)(C)C(N)=O)C[C@@H](C)O1 ZINC000032026782 176266306 /nfs/dbraw/zinc/26/63/06/176266306.db2.gz MNKVNJPXFAKNEC-HTQZYQBOSA-N 0 0 200.282 0.360 10 0 BCAERN C[C@@H]1CN(CCOCC2CC2)CCS1(=O)=O ZINC000121753852 176292789 /nfs/dbraw/zinc/29/27/89/176292789.db2.gz OBNPMDCCCABOEC-SNVBAGLBSA-N 0 0 247.360 0.532 10 0 BCAERN C[C@@H]1CN(CC[C@H]([NH2+]C2CC2)C(=O)[O-])CCO1 ZINC000062441373 176294650 /nfs/dbraw/zinc/29/46/50/176294650.db2.gz IHJATAPGBQUHES-KOLCDFICSA-N 0 0 242.319 0.302 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CC[C@H](C(=O)[O-])O2)CCCO1 ZINC000061919450 176297641 /nfs/dbraw/zinc/29/76/41/176297641.db2.gz UJLWYGYQYFWMQK-OUAUKWLOSA-N 0 0 243.303 0.729 10 0 BCAERN C[C@@H]1CN(Cc2nnsc2N)CCCO1 ZINC000061933758 176312808 /nfs/dbraw/zinc/31/28/08/176312808.db2.gz CQIKKMUJVAYZIE-SSDOTTSWSA-N 0 0 228.321 0.731 10 0 BCAERN C[C@@H]1CN(c2ncc(N)cn2)CCCO1 ZINC000061916712 176321152 /nfs/dbraw/zinc/32/11/52/176321152.db2.gz MPFHITQMUKYMGP-MRVPVSSYSA-N 0 0 208.265 0.674 10 0 BCAERN C[C@@H]1COCCN1C(=O)Cc1ccc(N)cn1 ZINC000229602110 176333961 /nfs/dbraw/zinc/33/39/61/176333961.db2.gz YJHFTRIKRWZHIY-SECBINFHSA-N 0 0 235.287 0.454 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1cccnc1N ZINC000050212382 176334419 /nfs/dbraw/zinc/33/44/19/176334419.db2.gz PFUNYCMOINSDIE-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccnn1C ZINC000130997494 176346377 /nfs/dbraw/zinc/34/63/77/176346377.db2.gz PZUDCXMYUMWRFP-RKDXNWHRSA-N 0 0 223.276 0.670 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CNC(=O)c1ccccn1 ZINC000172537991 176399275 /nfs/dbraw/zinc/39/92/75/176399275.db2.gz DFQPPAAZONEUFU-SCZZXKLOSA-N 0 0 233.271 0.336 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CCNC(=O)c1ccco1 ZINC000075529648 176399298 /nfs/dbraw/zinc/39/92/98/176399298.db2.gz QGJNALDJDDZDFO-BDAKNGLRSA-N 0 0 236.271 0.924 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@]1(O)CCSC1 ZINC000305721583 176402817 /nfs/dbraw/zinc/40/28/17/176402817.db2.gz PJQBRVWJJQRGGP-FJXKBIBVSA-N 0 0 201.291 0.379 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@]1(C)CCOC1 ZINC000337789534 176455748 /nfs/dbraw/zinc/45/57/48/176455748.db2.gz SIWMZVWUBZKWGT-AUTRQRHGSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1CCCC1 ZINC000336551463 176456181 /nfs/dbraw/zinc/45/61/81/176456181.db2.gz ULXFBYBDVTVLGT-WCBMZHEXSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@@]1(NCc2cncnc2)CCS(=O)(=O)C1 ZINC000054767357 176540586 /nfs/dbraw/zinc/54/05/86/176540586.db2.gz DGNODWVJGMLGKK-SNVBAGLBSA-N 0 0 241.316 0.143 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCCC[NH2+]1 ZINC000054071205 176583010 /nfs/dbraw/zinc/58/30/10/176583010.db2.gz OOKNHSMYSZVHHC-HTQZYQBOSA-N 0 0 214.265 0.060 10 0 BCAERN C[C@H](NC(=O)c1nc(N)n[nH]1)c1ccccn1 ZINC000055164838 176823613 /nfs/dbraw/zinc/82/36/13/176823613.db2.gz BOCXTOFKYLALCY-LURJTMIESA-N 0 0 232.247 0.273 10 0 BCAERN C[C@H](Nc1ccc(S(C)(=O)=O)cc1)C(N)=O ZINC000020309578 176933755 /nfs/dbraw/zinc/93/37/55/176933755.db2.gz MAFUOBFMOREABM-ZETCQYMHSA-N 0 0 242.300 0.376 10 0 BCAERN C[C@H](O)CN(C)C(=O)Cc1csc(N)n1 ZINC000055273320 176967408 /nfs/dbraw/zinc/96/74/08/176967408.db2.gz YFRUKZATDOAYTP-LURJTMIESA-N 0 0 229.305 0.107 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cc(N)ccc1F ZINC000051816937 176970058 /nfs/dbraw/zinc/97/00/58/176970058.db2.gz OLANHSIWUCQQHK-ZETCQYMHSA-N 0 0 226.251 0.861 10 0 BCAERN C[C@H](O)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000032098761 177006625 /nfs/dbraw/zinc/00/66/25/177006625.db2.gz ZRYCVLSBSJEPCJ-NKWVEPMBSA-N 0 0 205.254 0.253 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCO[C@H]1C ZINC000306887139 177010870 /nfs/dbraw/zinc/01/08/70/177010870.db2.gz UANOKDTZSDRTRU-XSPKLOCKSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)c1ccccc1OCC(=O)NC(N)=O ZINC000035627020 177018096 /nfs/dbraw/zinc/01/80/96/177018096.db2.gz JPWYZSNDVQQSEV-ZETCQYMHSA-N 0 0 238.243 0.314 10 0 BCAERN C[C@H](OC(=O)c1sccc1N)C(N)=O ZINC000041048183 177020111 /nfs/dbraw/zinc/02/01/11/177020111.db2.gz OBBLSZUDYZJYPI-BYPYZUCNSA-N 0 0 214.246 0.361 10 0 BCAERN C[C@H](Oc1ccccc1F)C(=O)NC(N)=O ZINC000005860113 177024296 /nfs/dbraw/zinc/02/42/96/177024296.db2.gz YDTSXBRHTKZALH-LURJTMIESA-N 0 0 226.207 0.788 10 0 BCAERN C[C@H](c1ccccn1)n1c(N)cc(=O)[nH]c1=O ZINC000035695031 177043582 /nfs/dbraw/zinc/04/35/82/177043582.db2.gz NPOOOBRPXASJIU-SSDOTTSWSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@H]1C(OC2CC2)=CN=C[C@H]1NS(C)(=O)=O ZINC000095720870 177060274 /nfs/dbraw/zinc/06/02/74/177060274.db2.gz VMCWGCBCPWEVCF-VXNVDRBHSA-N 0 0 244.316 0.645 10 0 BCAERN C[C@H]1CCCCN1C(=O)Cn1ccc(N)n1 ZINC000050465731 177073357 /nfs/dbraw/zinc/07/33/57/177073357.db2.gz FTEMQIJKMAGJGJ-VIFPVBQESA-N 0 0 222.292 0.866 10 0 BCAERN C[C@H]1CCC[N@@H+]1CCn1cc(C(=O)[O-])nn1 ZINC000037911347 177109395 /nfs/dbraw/zinc/10/93/95/177109395.db2.gz WUOGPFDIXABVNW-QMMMGPOBSA-N 0 0 224.264 0.461 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1cccnc1N ZINC000050631131 177112113 /nfs/dbraw/zinc/11/21/13/177112113.db2.gz SJNMXSPSQGODTQ-QMMMGPOBSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1C(=O)C[NH2+]CCC(=O)[O-] ZINC000035386630 177114585 /nfs/dbraw/zinc/11/45/85/177114585.db2.gz NAWSJGDYHZCHPV-AOOOYVTPSA-N 0 0 242.319 0.840 10 0 BCAERN C[C@H]1[C@H](NC(=O)C[NH2+]CC(=O)[O-])CCC[C@@H]1C ZINC000035385500 177121680 /nfs/dbraw/zinc/12/16/80/177121680.db2.gz QUHODSNDYRGWSF-IVZWLZJFSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@H]1CCC[C@@H]2N(C)C=C(C(N)=O)C(=O)N21 ZINC000006037584 177127837 /nfs/dbraw/zinc/12/78/37/177127837.db2.gz PDYZVPFJLHCRGG-IONNQARKSA-N 0 0 223.276 0.028 10 0 BCAERN C[C@@H]1C[C@@H](C)CCN1C(=O)c1nonc1N ZINC000054432704 177156963 /nfs/dbraw/zinc/15/69/63/177156963.db2.gz DTPRQGJMDQCWGT-NKWVEPMBSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)CC2CCC2)C[C@H]1O ZINC000305761561 177168114 /nfs/dbraw/zinc/16/81/14/177168114.db2.gz LLHLMVJUPIGAON-GXSJLCMTSA-N 0 0 247.360 0.819 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2ccc(N)nc2)C1 ZINC000050669651 177170134 /nfs/dbraw/zinc/17/01/34/177170134.db2.gz MEBLUKLLPMGGLV-QMMMGPOBSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2cccnc2N)C1 ZINC000050669657 177170227 /nfs/dbraw/zinc/17/02/27/177170227.db2.gz ONPCWVZLONEVLF-QMMMGPOBSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(CCO)CC(F)F)O1 ZINC000194843843 177180872 /nfs/dbraw/zinc/18/08/72/177180872.db2.gz OZARUHHTXUGGHZ-YUMQZZPRSA-N 0 0 237.246 0.640 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)Cc2cc[nH]n2)O1 ZINC000336539245 177196563 /nfs/dbraw/zinc/19/65/63/177196563.db2.gz MHNSDOPQAJAHNR-WCBMZHEXSA-N 0 0 223.276 0.936 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859802 177197458 /nfs/dbraw/zinc/19/74/58/177197458.db2.gz FDFRSWZUKYVBPX-JKRGSOBMSA-N 0 0 226.276 0.213 10 0 BCAERN C[C@H]1CCc2c(nnn2CC(N)=S)C1 ZINC000062430454 177209558 /nfs/dbraw/zinc/20/95/58/177209558.db2.gz KBRDRBZDDCHPEM-LURJTMIESA-N 0 0 210.306 0.689 10 0 BCAERN C[C@H]1CN(C(=O)C2([NH3+])CCCC2)C[C@H](C)O1 ZINC000037479358 177212450 /nfs/dbraw/zinc/21/24/50/177212450.db2.gz AFPXMHAHHDSJNG-UWVGGRQHSA-N 0 0 226.320 0.894 10 0 BCAERN C[C@H]1CN(C(=O)C2(CO)COC2)CCC1(F)F ZINC000336333829 177212567 /nfs/dbraw/zinc/21/25/67/177212567.db2.gz RPOARKSLNGVXJE-QMMMGPOBSA-N 0 0 249.257 0.499 10 0 BCAERN C[C@H]1CN(C(=O)Cc2ccccc2N)CCN1C ZINC000104135764 177218071 /nfs/dbraw/zinc/21/80/71/177218071.db2.gz MHOZEUZPDLXZLJ-NSHDSACASA-N 0 0 247.342 0.974 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCC[NH2+]C2)C[C@@H]1C(=O)[O-] ZINC000104220412 177223081 /nfs/dbraw/zinc/22/30/81/177223081.db2.gz RTKJTAJXKHQIAA-AEJSXWLSSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)c[nH]2)CCCO1 ZINC000061913623 177226403 /nfs/dbraw/zinc/22/64/03/177226403.db2.gz QRVXLYRSAKSIAT-QMMMGPOBSA-N 0 0 223.276 0.848 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccnc(N)c2)C[C@H](C)O1 ZINC000050697704 177228958 /nfs/dbraw/zinc/22/89/58/177228958.db2.gz XHIVVXSYXYZZQC-DTORHVGOSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)C[C@H](C)O1 ZINC000055176942 177231563 /nfs/dbraw/zinc/23/15/63/177231563.db2.gz LBMIRGJFVGGELZ-KNVOCYPGSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H]1CN(CC(=O)N(C)C)C[C@H](C)O1 ZINC000041363413 177242217 /nfs/dbraw/zinc/24/22/17/177242217.db2.gz XECDFTZTEJIBPN-IUCAKERBSA-N 0 0 200.282 0.184 10 0 BCAERN C[C@H]1CN=C(NC(C)(C)C(N)=O)S1 ZINC000045108749 177281883 /nfs/dbraw/zinc/28/18/83/177281883.db2.gz PXJPEWAKALGTCE-YFKPBYRVSA-N 0 0 201.295 0.331 10 0 BCAERN C[C@H]1COCCN1Cc1csc(N)n1 ZINC000035776214 177293638 /nfs/dbraw/zinc/29/36/38/177293638.db2.gz GOGFOYQMIQUNDD-ZETCQYMHSA-N 0 0 213.306 0.946 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cc(N)ccn1 ZINC000050702767 177289804 /nfs/dbraw/zinc/28/98/04/177289804.db2.gz ZMKIQIWJDPVNIF-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1COCCN1Cc1nnsc1N ZINC000050813576 177293653 /nfs/dbraw/zinc/29/36/53/177293653.db2.gz OWKCUYTUWBYNOI-LURJTMIESA-N 0 0 214.294 0.341 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)Cc1cnn(C)c1 ZINC000130816473 177299205 /nfs/dbraw/zinc/29/92/05/177299205.db2.gz LMVDYQBGUWGDMD-UWVGGRQHSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@@H]1C[C@H](C)N1S(=O)(=O)CC1(C)COC1 ZINC000336539815 177319617 /nfs/dbraw/zinc/31/96/17/177319617.db2.gz KTKISWCMPAKMSS-DTORHVGOSA-N 0 0 233.333 0.835 10 0 BCAERN C[C@H]1C[C@@H]1C(=O)NCCC(=O)N1CCCC1 ZINC000047532339 177340623 /nfs/dbraw/zinc/34/06/23/177340623.db2.gz DVOIDDXLELDNBR-UWVGGRQHSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Nc1ccc(=O)n(C)c1 ZINC000170793189 177348339 /nfs/dbraw/zinc/34/83/39/177348339.db2.gz LYKXYGZTWUGXRX-CBAPKCEASA-N 0 0 221.260 0.915 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000075516243 177348693 /nfs/dbraw/zinc/34/86/93/177348693.db2.gz YBYCBAIJNOPZEN-RCOVLWMOSA-N 0 0 231.255 0.994 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1C[C@@H](C)C[C@H](C)C1)C(=O)[O-] ZINC000035388395 177357527 /nfs/dbraw/zinc/35/75/27/177357527.db2.gz PNIWOZXMSXZNMR-GUBZILKMSA-N 0 0 242.319 0.554 10 0 BCAERN C[C@H]1C[C@H]1C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687018 177376512 /nfs/dbraw/zinc/37/65/12/177376512.db2.gz WLIMYKUYTUAJAG-VHSXEESVSA-N 0 0 240.303 0.261 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(N)cc1N ZINC000052268552 177385042 /nfs/dbraw/zinc/38/50/42/177385042.db2.gz MRXVHYCKLIIEHY-QUBYGPBYSA-N 0 0 205.261 0.989 10 0 BCAERN C[C@H]1Cc2c(N)nc(Cl)nc2NC1=O ZINC000034160769 177388154 /nfs/dbraw/zinc/38/81/54/177388154.db2.gz STRYXXZQTMQWPQ-VKHMYHEASA-N 0 0 212.640 0.843 10 0 BCAERN C[C@H]1Cn2c(nnc2C(F)(F)F)CN1 ZINC000095627646 177392554 /nfs/dbraw/zinc/39/25/54/177392554.db2.gz IHUNMXWBWPGWCX-BYPYZUCNSA-N 0 0 206.171 0.789 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C(C)(C)C ZINC000336551423 177393111 /nfs/dbraw/zinc/39/31/11/177393111.db2.gz KYKSDVPTSZCPSI-HTQZYQBOSA-N 0 0 212.293 0.816 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccon1 ZINC000281684578 177394015 /nfs/dbraw/zinc/39/40/15/177394015.db2.gz DLOZLCDKQTXKES-RNFRBKRXSA-N 0 0 223.232 0.072 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cccnc1 ZINC000281641712 177394330 /nfs/dbraw/zinc/39/43/30/177394330.db2.gz AUENIMUZRKRMOZ-PSASIEDQSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1nc(C(N)=O)cs1 ZINC000292907456 177403497 /nfs/dbraw/zinc/40/34/97/177403497.db2.gz CDYNPWAPOFUAHW-RITPCOANSA-N 0 0 227.289 0.831 10 0 BCAERN Cc1n[nH]c(C(=O)NCCc2nccn2C)c1N ZINC000050306444 177535341 /nfs/dbraw/zinc/53/53/41/177535341.db2.gz MVCGFEPMHPQMOP-UHFFFAOYSA-N 0 0 248.290 0.006 10 0 BCAERN Cc1c(N)c(C(=O)N2CCCCC2)nn1C ZINC000026510683 177610381 /nfs/dbraw/zinc/61/03/81/177610381.db2.gz PJPLQLMKXIEBJS-UHFFFAOYSA-N 0 0 222.292 0.937 10 0 BCAERN Cc1c(NC(=O)CC[NH3+])cccc1C(=O)[O-] ZINC000037002009 177616582 /nfs/dbraw/zinc/61/65/82/177616582.db2.gz FXXNQMWGORPLBE-UHFFFAOYSA-N 0 0 222.244 0.981 10 0 BCAERN C[C@@H](C(=O)N1C[C@H](C)C[C@@H](O)C1)n1cccn1 ZINC000401727398 225227217 /nfs/dbraw/zinc/22/72/17/225227217.db2.gz BDVKHJWOSNMKRU-OUAUKWLOSA-N 0 0 237.303 0.673 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@H]2CCCO2)C1 ZINC000401556259 225168228 /nfs/dbraw/zinc/16/82/28/225168228.db2.gz VWDATIACDNFLGQ-BBBLOLIVSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCC(C)(CO)CO ZINC000393871745 487644691 /nfs/dbraw/zinc/64/46/91/487644691.db2.gz KQHHTTUXPKHBRF-NXEZZACHSA-N 0 0 229.320 0.530 10 0 BCAERN NC(=O)[C@H](O)C1(COCc2ccccc2)CC1 ZINC000504333677 226342761 /nfs/dbraw/zinc/34/27/61/226342761.db2.gz NIBCIENRWVCRBA-NSHDSACASA-N 0 0 235.283 0.830 10 0 BCAERN NC(=O)c1nccnc1OC(=O)c1ccccc1 ZINC000504667077 226348975 /nfs/dbraw/zinc/34/89/75/226348975.db2.gz XBKAYECVLFEUFK-UHFFFAOYSA-N 0 0 243.222 0.795 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)[C@H]2CCCO2)C1 ZINC000401556290 226359326 /nfs/dbraw/zinc/35/93/26/226359326.db2.gz VWDATIACDNFLGQ-LPEHRKFASA-N 0 0 213.277 0.395 10 0 BCAERN Cc1cc(N2C[C@H](O)C[C@H](C)C2)ncn1 ZINC000401753206 226362131 /nfs/dbraw/zinc/36/21/31/226362131.db2.gz RFOJTMFROANODD-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN COCCOCC[N@@H+]1C[C@@H](C)C[C@H](O)C1 ZINC000401916213 226362860 /nfs/dbraw/zinc/36/28/60/226362860.db2.gz TTZHWVZQXVCKAM-QWRGUYRKSA-N 0 0 217.309 0.352 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401916272 226363090 /nfs/dbraw/zinc/36/30/90/226363090.db2.gz TVYYMIZXESYWIV-MXWKQRLJSA-N 0 0 229.320 0.888 10 0 BCAERN COc1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)on1 ZINC000680865532 487660278 /nfs/dbraw/zinc/66/02/78/487660278.db2.gz NKPQOSZVHOCHDU-SFYZADRCSA-N 0 0 240.259 0.717 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cccnn1 ZINC000527531572 262854242 /nfs/dbraw/zinc/85/42/42/262854242.db2.gz DKCMHQANFDFLSW-RKDXNWHRSA-N 0 0 221.260 0.510 10 0 BCAERN COC1(CNC(=O)N[C@H]2C[C@H]2C)CCOCC1 ZINC000120837621 490069953 /nfs/dbraw/zinc/06/99/53/490069953.db2.gz OLDBNARJVVKURA-ZJUUUORDSA-N 0 0 242.319 0.890 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)Cn1cnc(N)n1 ZINC000233302596 487708684 /nfs/dbraw/zinc/70/86/84/487708684.db2.gz MEBRFXGSIPIDCQ-SFYZADRCSA-N 0 0 223.280 0.165 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000681076310 487714354 /nfs/dbraw/zinc/71/43/54/487714354.db2.gz SSGMRUWCJWSYIX-UMNHJUIQSA-N 0 0 229.320 0.936 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCC[NH2+][C@H]1C ZINC000384456264 487717011 /nfs/dbraw/zinc/71/70/11/487717011.db2.gz JGCLTIQHVCTRQM-VHSXEESVSA-N 0 0 242.319 0.696 10 0 BCAERN O=C(Nc1ccc2c[nH]nc2c1)[C@@H]1COCCN1 ZINC000088358955 487721982 /nfs/dbraw/zinc/72/19/82/487721982.db2.gz AYZUYBAPZYVHEJ-NSHDSACASA-N 0 0 246.270 0.490 10 0 BCAERN CCN(CC(=O)N(C)C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000249960982 487725625 /nfs/dbraw/zinc/72/56/25/487725625.db2.gz MOHJEHLLDKEODK-JGPRNRPPSA-N 0 0 238.331 0.969 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250393598 487730729 /nfs/dbraw/zinc/73/07/29/487730729.db2.gz PZRJGBTUCASELN-LMLFDSFASA-N 0 0 236.315 0.770 10 0 BCAERN CC(C)OC[C@H](O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000250594759 487735521 /nfs/dbraw/zinc/73/55/21/487735521.db2.gz YBNZNVWVUDDBHJ-ZYHUDNBSSA-N 0 0 245.319 0.711 10 0 BCAERN O=C(N[C@@H]1CCCCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250877421 487743340 /nfs/dbraw/zinc/74/33/40/487743340.db2.gz ULRBXBOCCHVHBO-LMLFDSFASA-N 0 0 236.315 0.817 10 0 BCAERN Cc1cc(CNC(=O)[C@H]2CC[C@@H](C)O2)[nH]n1 ZINC000675638015 487757368 /nfs/dbraw/zinc/75/73/68/487757368.db2.gz RJHRJQKXTMGFII-PSASIEDQSA-N 0 0 223.276 0.902 10 0 BCAERN C[C@H](O)CCNC(=O)Cc1cccc(N)c1 ZINC000082990897 487768576 /nfs/dbraw/zinc/76/85/76/487768576.db2.gz MPBHWDLHSYJESW-VIFPVBQESA-N 0 0 222.288 0.698 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458565 487821650 /nfs/dbraw/zinc/82/16/50/487821650.db2.gz PGTXMOKSSATQJC-BBBLOLIVSA-N 0 0 242.319 0.587 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCCN(C)C1=O ZINC000496659701 527826631 /nfs/dbraw/zinc/82/66/31/527826631.db2.gz IAGMHYQLXYZZCF-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN COC1(CC(=O)NCC2CC(O)C2)CCC1 ZINC000234595162 487843313 /nfs/dbraw/zinc/84/33/13/487843313.db2.gz ULBNXPLHXSKKAC-UHFFFAOYSA-N 0 0 227.304 0.833 10 0 BCAERN CC1(C)CC(NC(=O)[C@H]2COCCN2)C1 ZINC000395284071 487848871 /nfs/dbraw/zinc/84/88/71/487848871.db2.gz FMJPGJLTEPBRFY-SECBINFHSA-N 0 0 212.293 0.280 10 0 BCAERN CCC[N@@H+](CC(=O)[O-])C[C@H]1CCCN1C ZINC000386454636 487849521 /nfs/dbraw/zinc/84/95/21/487849521.db2.gz RHLHTCSSVPOTRQ-SNVBAGLBSA-N 0 0 214.309 0.877 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000677082367 487860995 /nfs/dbraw/zinc/86/09/95/487860995.db2.gz AENFHCYDFOJPJB-NXEZZACHSA-N 0 0 235.287 0.818 10 0 BCAERN CO[C@]1(C(=O)N2C[C@@H](O)CC[C@@H]2C)CCOC1 ZINC000401811560 487863895 /nfs/dbraw/zinc/86/38/95/487863895.db2.gz DMUAGHBBXHKOIV-JBLDHEPKSA-N 0 0 243.303 0.164 10 0 BCAERN Cc1nnc(N[C@H]2CCOC[C@@H]2O)s1 ZINC000624686034 487897859 /nfs/dbraw/zinc/89/78/59/487897859.db2.gz LZQWVEQAMLZKSD-BQBZGAKWSA-N 0 0 215.278 0.408 10 0 BCAERN Cn1ccc(CC(=O)N[C@H]2CCC[C@H](O)C2)n1 ZINC000679880854 487919904 /nfs/dbraw/zinc/91/99/04/487919904.db2.gz ABJFJIMNBFZZNI-ONGXEEELSA-N 0 0 237.303 0.382 10 0 BCAERN COC[C@@H](C)NCc1nc([C@H](C)OC)no1 ZINC000309418074 487923184 /nfs/dbraw/zinc/92/31/84/487923184.db2.gz CZISBMCQDGNTCV-SFYZADRCSA-N 0 0 229.280 0.902 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@@H](O)C2)CO1 ZINC000682219082 487928618 /nfs/dbraw/zinc/92/86/18/487928618.db2.gz KNCRMYARDNJFCZ-VPOLOUISSA-N 0 0 227.304 0.831 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@@H](O)C1)N1CCCC1 ZINC000676845347 487936366 /nfs/dbraw/zinc/93/63/66/487936366.db2.gz LDXSURLOBXWUTN-NXEZZACHSA-N 0 0 248.348 0.220 10 0 BCAERN Cc1nc(CNC(=O)[C@H]2COCCN2)cs1 ZINC000083873166 487955232 /nfs/dbraw/zinc/95/52/32/487955232.db2.gz AANPZOHNOZYJIS-SECBINFHSA-N 0 0 241.316 0.056 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2COCCN2)C[C@H](C)S1 ZINC000083873882 487956082 /nfs/dbraw/zinc/95/60/82/487956082.db2.gz JNLSZNVVLFZFEN-AEJSXWLSSA-N 0 0 244.360 0.327 10 0 BCAERN CCSCC[C@@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000127792345 323005698 /nfs/dbraw/zinc/00/56/98/323005698.db2.gz OYVTXXFMTJNEFY-RKDXNWHRSA-N 0 0 244.360 0.770 10 0 BCAERN COC[C@H](O)CCNC(=O)N[C@@H](C)C(C)C ZINC000130876490 323012178 /nfs/dbraw/zinc/01/21/78/323012178.db2.gz GPRAGJYQPNHVLH-VHSXEESVSA-N 0 0 232.324 0.728 10 0 BCAERN Cc1cc(C(=O)N2[C@H](C)COC[C@@H]2C)[nH]n1 ZINC000155152995 323060725 /nfs/dbraw/zinc/06/07/25/323060725.db2.gz FEZCFRRGDMZNSY-DTORHVGOSA-N 0 0 223.276 0.968 10 0 BCAERN CNC(=O)CNC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000048021069 323113852 /nfs/dbraw/zinc/11/38/52/323113852.db2.gz ALYHYWOGKHZFQF-QMMMGPOBSA-N 0 0 239.275 0.694 10 0 BCAERN O=C(NC1CCCCC1)[C@H]1CNC(=O)C1 ZINC000110340953 323116440 /nfs/dbraw/zinc/11/64/40/323116440.db2.gz PSWIMJBYSQCYEB-MRVPVSSYSA-N 0 0 210.277 0.571 10 0 BCAERN O=C(NCc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110340938 323116482 /nfs/dbraw/zinc/11/64/82/323116482.db2.gz MJFUKRHILSSWDF-JTQLQIEISA-N 0 0 218.256 0.439 10 0 BCAERN O=C(NCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110340934 323116538 /nfs/dbraw/zinc/11/65/38/323116538.db2.gz MJFUKRHILSSWDF-SNVBAGLBSA-N 0 0 218.256 0.439 10 0 BCAERN O=C(Nc1ccc(F)cc1)[C@@H]1CNC(=O)C1 ZINC000110341134 323116656 /nfs/dbraw/zinc/11/66/56/323116656.db2.gz BIUADRQASPGBBS-ZETCQYMHSA-N 0 0 222.219 0.900 10 0 BCAERN O=C(NC1CCCCCC1)[C@@H]1CNC(=O)C1 ZINC000110342630 323116664 /nfs/dbraw/zinc/11/66/64/323116664.db2.gz COSUFLUETNDHSY-VIFPVBQESA-N 0 0 224.304 0.962 10 0 BCAERN O=C(Nc1ccc(F)cc1)[C@H]1CNC(=O)C1 ZINC000110341130 323116678 /nfs/dbraw/zinc/11/66/78/323116678.db2.gz BIUADRQASPGBBS-SSDOTTSWSA-N 0 0 222.219 0.900 10 0 BCAERN O=C(NCCc1cccs1)[C@H]1CNC(=O)C1 ZINC000110345800 323116759 /nfs/dbraw/zinc/11/67/59/323116759.db2.gz NUMDBASSSUPBMA-MRVPVSSYSA-N 0 0 238.312 0.543 10 0 BCAERN O=C(NCCC1CCCC1)[C@@H]1CNC(=O)C1 ZINC000110349917 323116953 /nfs/dbraw/zinc/11/69/53/323116953.db2.gz ARHGAIMEIIOMML-JTQLQIEISA-N 0 0 224.304 0.819 10 0 BCAERN O=C(NCc1ccsc1)[C@@H]1CNC(=O)C1 ZINC000110353429 323116994 /nfs/dbraw/zinc/11/69/94/323116994.db2.gz BOCUQMPMOKTTOE-QMMMGPOBSA-N 0 0 224.285 0.500 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110356675 323117077 /nfs/dbraw/zinc/11/70/77/323117077.db2.gz ISSBGPHOGMKARM-ZJUUUORDSA-N 0 0 224.304 0.771 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000110356249 323117080 /nfs/dbraw/zinc/11/70/80/323117080.db2.gz BQSDXCCSVBWEAS-XHNCKOQMSA-N 0 0 212.293 0.673 10 0 BCAERN O=C(NCc1ccsc1)[C@H]1CNC(=O)C1 ZINC000110353425 323117083 /nfs/dbraw/zinc/11/70/83/323117083.db2.gz BOCUQMPMOKTTOE-MRVPVSSYSA-N 0 0 224.285 0.500 10 0 BCAERN Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)nc1 ZINC000110359565 323117106 /nfs/dbraw/zinc/11/71/06/323117106.db2.gz ISKQLINXYKYYJI-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)[C@H]2CNC(=O)C2)o1 ZINC000110360055 323117123 /nfs/dbraw/zinc/11/71/23/323117123.db2.gz VIMNTHINMVFZQK-DTWKUNHWSA-N 0 0 236.271 0.901 10 0 BCAERN CN(CCc1ccncc1)C(=O)[C@H]1CNC(=O)C1 ZINC000111134196 323156396 /nfs/dbraw/zinc/15/63/96/323156396.db2.gz MUQUGMQPNYOLDD-LLVKDONJSA-N 0 0 247.298 0.219 10 0 BCAERN C[C@@H](O)C[C@@H](C)CNC(=O)[C@@H]1CCCO1 ZINC000124690031 323160500 /nfs/dbraw/zinc/16/05/00/323160500.db2.gz SWSUZXBXUSPPCU-BBBLOLIVSA-N 0 0 215.293 0.689 10 0 BCAERN CC1CC(C(=O)N2C[C@@H](CO)OC[C@@H]2C)C1 ZINC000536648352 323199628 /nfs/dbraw/zinc/19/96/28/323199628.db2.gz WCBHXJMSSWPLJI-YIYTYNFBSA-N 0 0 227.304 0.641 10 0 BCAERN CCCOCC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399240023 323201450 /nfs/dbraw/zinc/20/14/50/323201450.db2.gz MDWBPYPDMPYRPW-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCOC(=O)CCc1c[nH]c(=S)[nH]c1=O ZINC000261233596 323227195 /nfs/dbraw/zinc/22/71/95/323227195.db2.gz VHKGKXSZROHWNU-UHFFFAOYSA-N 0 0 228.273 0.967 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H]2CCC[C@H]21 ZINC000228675420 323366284 /nfs/dbraw/zinc/36/62/84/323366284.db2.gz SCMWHYNPFMGTAB-OUAUKWLOSA-N 0 0 236.315 0.914 10 0 BCAERN CC(C)C[C@@H](CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000119653082 323933409 /nfs/dbraw/zinc/93/34/09/323933409.db2.gz ATBIKKIRHJEZKR-GARJFASQSA-N 0 0 229.320 0.935 10 0 BCAERN C[C@H]1CN[C@@H](c2ccccc2F)C(=O)N1 ZINC000108319580 323943553 /nfs/dbraw/zinc/94/35/53/323943553.db2.gz DUVUSDJQLNNBBO-XVKPBYJWSA-N 0 0 208.236 0.975 10 0 BCAERN C[C@H]1CN[C@H](c2ccc(F)cc2)C(=O)N1 ZINC000108319562 323943599 /nfs/dbraw/zinc/94/35/99/323943599.db2.gz BKQJMUPISSYQPW-OIBJUYFYSA-N 0 0 208.236 0.975 10 0 BCAERN C[C@H]1CN[C@H](c2ccccc2F)C(=O)N1 ZINC000108319575 323943931 /nfs/dbraw/zinc/94/39/31/323943931.db2.gz DUVUSDJQLNNBBO-OIBJUYFYSA-N 0 0 208.236 0.975 10 0 BCAERN CNc1nc(C)c(CC(=O)OC)c(=O)[nH]1 ZINC000259974066 323947414 /nfs/dbraw/zinc/94/74/14/323947414.db2.gz GROVBGCVKHXODP-UHFFFAOYSA-N 0 0 211.221 0.248 10 0 BCAERN CCOC(=O)[C@@H](CC(=O)C(F)F)C(C)=O ZINC000536953463 323961460 /nfs/dbraw/zinc/96/14/60/323961460.db2.gz IBRLOIJSXVXVMV-LURJTMIESA-N 0 0 222.187 0.979 10 0 BCAERN COCCn1ncc(Br)n1 ZINC000536958340 323969337 /nfs/dbraw/zinc/96/93/37/323969337.db2.gz KGIAKRDRCQTBOE-UHFFFAOYSA-N 0 0 206.043 0.687 10 0 BCAERN C[C@@H]1CN([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)C[C@H](C)O1 ZINC000536959356 323970968 /nfs/dbraw/zinc/97/09/68/323970968.db2.gz MRNIUSOGCHSBDX-ZRUFSTJUSA-N 0 0 242.319 0.158 10 0 BCAERN O=C(NC[C@@H]1CCCS1)[C@@H]1CNC(=O)C1 ZINC000122368601 324041710 /nfs/dbraw/zinc/04/17/10/324041710.db2.gz BBJKIVJNVIDCIS-YUMQZZPRSA-N 0 0 228.317 0.134 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000529989882 324448615 /nfs/dbraw/zinc/44/86/15/324448615.db2.gz ZMMDWAHBBPIWNM-CQKCGHAMSA-N 0 0 240.303 0.051 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000529989886 324448640 /nfs/dbraw/zinc/44/86/40/324448640.db2.gz ZMMDWAHBBPIWNM-WNPHYYBUSA-N 0 0 240.303 0.051 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)[C@@H]1CCSC1 ZINC000123845951 324604400 /nfs/dbraw/zinc/60/44/00/324604400.db2.gz TZVSKQNMZCNYPJ-HTQZYQBOSA-N 0 0 228.317 0.086 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@H]1CCCO ZINC000126227991 324688907 /nfs/dbraw/zinc/68/89/07/324688907.db2.gz UVUGYMMOEWWPSP-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N(C)[C@@H]1CCOC1 ZINC000129813012 324986938 /nfs/dbraw/zinc/98/69/38/324986938.db2.gz MVUDWTVVXNCYAI-IVZWLZJFSA-N 0 0 228.292 0.594 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)Nc2cnn(C)c2)O1 ZINC000130304851 325036509 /nfs/dbraw/zinc/03/65/09/325036509.db2.gz NAWYALYOOIKQHH-VXNVDRBHSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@]1(C(=O)N2CC[C@@H](CCO)C2)CCOC1 ZINC000543582322 325095113 /nfs/dbraw/zinc/09/51/13/325095113.db2.gz QHXFKFINZRJGKH-JQWIXIFHSA-N 0 0 227.304 0.644 10 0 BCAERN CC[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000131482597 325155762 /nfs/dbraw/zinc/15/57/62/325155762.db2.gz GUSWYPDMBDEDIA-RKDXNWHRSA-N 0 0 210.277 0.381 10 0 BCAERN CCc1nnc(CN2CCC[C@]2(C)CO)n1C ZINC000545396489 325218399 /nfs/dbraw/zinc/21/83/99/325218399.db2.gz OXHHKMPFLSLLLK-GFCCVEGCSA-N 0 0 238.335 0.724 10 0 BCAERN CCNC(=O)CN1[C@H](C)COC[C@H]1C ZINC000133203867 325276793 /nfs/dbraw/zinc/27/67/93/325276793.db2.gz CVCMPVUIHGLBCJ-RKDXNWHRSA-N 0 0 200.282 0.232 10 0 BCAERN Nc1ncnc(NCC2CC(O)C2)c1Cl ZINC000236390627 325309326 /nfs/dbraw/zinc/30/93/26/325309326.db2.gz GUHXGTHVRLDVSE-UHFFFAOYSA-N 0 0 228.683 0.895 10 0 BCAERN CC[C@@H](N[C@@H]1CCO[C@@H]1C)C(=O)OC ZINC000134533907 325364128 /nfs/dbraw/zinc/36/41/28/325364128.db2.gz FSTHOBCIJOEBNU-IWSPIJDZSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CCOCC1 ZINC000135916162 325433009 /nfs/dbraw/zinc/43/30/09/325433009.db2.gz IRGQBLGCQKZRBL-WCBMZHEXSA-N 0 0 240.303 0.054 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000135914276 325433052 /nfs/dbraw/zinc/43/30/52/325433052.db2.gz JRCZVVKJTWLLEZ-GHMZBOCLSA-N 0 0 245.319 0.459 10 0 BCAERN Cc1ncccc1C(=O)NCC1CC(O)C1 ZINC000087123273 325625945 /nfs/dbraw/zinc/62/59/45/325625945.db2.gz RUBTYLOMIQKXPX-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000251545987 325677785 /nfs/dbraw/zinc/67/77/85/325677785.db2.gz BTEATPIEJWWNAS-ZNSHCXBVSA-N 0 0 227.304 0.689 10 0 BCAERN COc1ncccc1C(=O)NCC1CC(O)C1 ZINC000091524657 325687359 /nfs/dbraw/zinc/68/73/59/325687359.db2.gz VOIWWXFDBKNACP-UHFFFAOYSA-N 0 0 236.271 0.591 10 0 BCAERN O=C(Cc1ccc(O)cc1)NCC1CC(O)C1 ZINC000091525562 325687514 /nfs/dbraw/zinc/68/75/14/325687514.db2.gz LCUHUESIEOAQHF-UHFFFAOYSA-N 0 0 235.283 0.822 10 0 BCAERN Cn1ncc2c1nccc2N[C@@H]1C[C@H]1CO ZINC000309579599 326161560 /nfs/dbraw/zinc/16/15/60/326161560.db2.gz PWEKHVHIRJHJJE-OIBJUYFYSA-N 0 0 218.260 0.761 10 0 BCAERN CO[C@H](C)CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000567825210 326264573 /nfs/dbraw/zinc/26/45/73/326264573.db2.gz BIIYCEVGSORUKE-RQJHMYQMSA-N 0 0 222.235 0.135 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1(O)CCC1 ZINC000157872061 326298944 /nfs/dbraw/zinc/29/89/44/326298944.db2.gz LUNWVFFPOOGEBU-BDAKNGLRSA-N 0 0 213.277 0.443 10 0 BCAERN CC(C)n1nnnc1CN[C@H]1C[C@@H](O)C1(C)C ZINC000568176227 326320670 /nfs/dbraw/zinc/32/06/70/326320670.db2.gz UPMAZIQWAMJGLO-DTWKUNHWSA-N 0 0 239.323 0.503 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(C(N)=O)nc1 ZINC000163940095 326407356 /nfs/dbraw/zinc/40/73/56/326407356.db2.gz KTTNHUJNSPUDHH-MUWHJKNJSA-N 0 0 234.259 0.710 10 0 BCAERN CC[C@@H]1CC[C@@H](C)N(C(=O)[C@@H](N)CC(N)=O)C1 ZINC000310097561 487996780 /nfs/dbraw/zinc/99/67/80/487996780.db2.gz IWZPXSGOCYCQMB-BBBLOLIVSA-N 0 0 241.335 0.226 10 0 BCAERN COc1cc(CN2CCO[C@H](CO)C2)sn1 ZINC000401122931 488010544 /nfs/dbraw/zinc/01/05/44/488010544.db2.gz ONNSAABKTZGMMH-QMMMGPOBSA-N 0 0 244.316 0.345 10 0 BCAERN OC[C@H]1COCCN1C[C@@H]1CCCCO1 ZINC000159254560 488014566 /nfs/dbraw/zinc/01/45/66/488014566.db2.gz MYPUYEAELXJLAW-QWRGUYRKSA-N 0 0 215.293 0.249 10 0 BCAERN CO[C@]1(C(=O)N(C)C[C@H](O)C2CC2)CCOC1 ZINC000682731440 488027439 /nfs/dbraw/zinc/02/74/39/488027439.db2.gz IPZNEFJXTKXDRF-CMPLNLGQSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])[C@H]1C[NH3+] ZINC000310482500 488032607 /nfs/dbraw/zinc/03/26/07/488032607.db2.gz LWQLNKNVUPRLAK-KYXWUPHJSA-N 0 0 240.303 0.293 10 0 BCAERN CC(=O)N[C@H](C(=O)NCC1CC(O)C1)C(C)C ZINC000091415553 488050000 /nfs/dbraw/zinc/05/00/00/488050000.db2.gz JCFZVGPUBNLGCH-ILDUYXDCSA-N 0 0 242.319 0.034 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1cc(F)ccc1F ZINC000221758408 488058659 /nfs/dbraw/zinc/05/86/59/488058659.db2.gz QNSJVOUULUOLHB-RXMQYKEDSA-N 0 0 236.243 0.819 10 0 BCAERN C[C@H]1CC(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000669212955 488077120 /nfs/dbraw/zinc/07/71/20/488077120.db2.gz QRCJPCYPBLSQEM-MMWGEVLESA-N 0 0 236.315 0.770 10 0 BCAERN C[C@H]1CN(C[C@@H]2CCC(=O)N2)C[C@H](C)O1 ZINC000117073180 488116041 /nfs/dbraw/zinc/11/60/41/488116041.db2.gz XXTHHCBTVGJISY-GUBZILKMSA-N 0 0 212.293 0.374 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000300910426 487550288 /nfs/dbraw/zinc/55/02/88/487550288.db2.gz RQRPWIKRNNVQDD-UWVGGRQHSA-N 0 0 247.360 0.895 10 0 BCAERN CCC[C@H](C)NC(=O)N1CCO[C@H](CO)C1 ZINC000674291510 487551822 /nfs/dbraw/zinc/55/18/22/487551822.db2.gz ZFTQNCFVUDRFGF-UWVGGRQHSA-N 0 0 230.308 0.578 10 0 BCAERN Cn1ccc(CC(=O)NC[C@@H]2CCC[C@@H]2O)n1 ZINC000679891437 487481594 /nfs/dbraw/zinc/48/15/94/487481594.db2.gz JOASZOKTTOJZTL-ONGXEEELSA-N 0 0 237.303 0.240 10 0 BCAERN CCC[C@@H](NC(=O)C[C@@H]1CCC[C@H]1[NH3+])C(=O)[O-] ZINC000405356621 487482255 /nfs/dbraw/zinc/48/22/55/487482255.db2.gz YNJNGMNPAJRFCB-IVZWLZJFSA-N 0 0 242.319 0.873 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCOC1 ZINC000673908973 487476958 /nfs/dbraw/zinc/47/69/58/487476958.db2.gz QLMVAHXCQDKVHQ-GMTAPVOTSA-N 0 0 227.304 0.833 10 0 BCAERN Cc1cccc(NC(=O)[C@H]2COCCN2)c1O ZINC000093654727 487481207 /nfs/dbraw/zinc/48/12/07/487481207.db2.gz GUHMISNTVVOFBW-SNVBAGLBSA-N 0 0 236.271 0.628 10 0 BCAERN Cc1ccc(N2CC[C@H](CCO)C2)nn1 ZINC000149104754 487490929 /nfs/dbraw/zinc/49/09/29/487490929.db2.gz AJZHQALDZNPNMG-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN CN1C[C@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1=O ZINC000381213373 487502260 /nfs/dbraw/zinc/50/22/60/487502260.db2.gz FLGNVYHGOKDPAN-UTINFBMNSA-N 0 0 222.288 0.379 10 0 BCAERN CCn1cnnc1CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300708572 487525204 /nfs/dbraw/zinc/52/52/04/487525204.db2.gz ZSRRDYAQNYIGKM-ILWJIGKKSA-N 0 0 234.303 0.960 10 0 BCAERN CC(C)(C)CCCNC(=O)[C@H](N)CC(N)=O ZINC000313469157 487525317 /nfs/dbraw/zinc/52/53/17/487525317.db2.gz FZISXZULOCBBJG-MRVPVSSYSA-N 0 0 229.324 0.132 10 0 BCAERN Nc1ccc(CC(=O)N[C@@H]2CCC[C@H](O)C2)nc1 ZINC000229603565 487930878 /nfs/dbraw/zinc/93/08/78/487930878.db2.gz QTIPSROVILJJTJ-NEPJUHHUSA-N 0 0 249.314 0.626 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]1CCC[C@@H]1[NH3+])C(=O)[O-] ZINC000085370231 488164942 /nfs/dbraw/zinc/16/49/42/488164942.db2.gz DRDPSHIANWZCNX-KXUCPTDWSA-N 0 0 242.319 0.873 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CCC[C@@H](O)C2)C[C@H](CO)O1 ZINC000380185068 488177312 /nfs/dbraw/zinc/17/73/12/488177312.db2.gz PFGQQDMAJKJFFZ-FDYHWXHSSA-N 0 0 243.347 0.619 10 0 BCAERN Cc1cc(N[C@@H]2CCNC2=O)nc(C)n1 ZINC000664133746 488180298 /nfs/dbraw/zinc/18/02/98/488180298.db2.gz VFEDLACBLZPEAC-MRVPVSSYSA-N 0 0 206.249 0.394 10 0 BCAERN COC[C@H](C)NC(=O)C[C@H]1CSCC[NH2+]1 ZINC000085612585 488189898 /nfs/dbraw/zinc/18/98/98/488189898.db2.gz XXLJFMPDGFWLGJ-IUCAKERBSA-N 0 0 232.349 0.233 10 0 BCAERN CCC[C@@H](NC(=O)C1(C[NH3+])CCCC1)C(=O)[O-] ZINC000137948649 488198928 /nfs/dbraw/zinc/19/89/28/488198928.db2.gz FSYFCTKLVMFZCW-SECBINFHSA-N 0 0 242.319 0.875 10 0 BCAERN CN(C[C@@H]1CCCCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361536 490105148 /nfs/dbraw/zinc/10/51/48/490105148.db2.gz GZKUKPCFMNXHBJ-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN CC(C)[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110361855 490105530 /nfs/dbraw/zinc/10/55/30/490105530.db2.gz FOTRVVNOWVYRPF-VHSXEESVSA-N 0 0 224.304 0.770 10 0 BCAERN COC(=O)c1ccc(SC)c(=O)n1C ZINC000584645258 490182574 /nfs/dbraw/zinc/18/25/74/490182574.db2.gz DGVCIQWQYDRDBS-UHFFFAOYSA-N 0 0 213.258 0.894 10 0 BCAERN O=C(NCc1ccc(O)cc1)[C@H]1CNC(=O)C1 ZINC000133533361 490194593 /nfs/dbraw/zinc/19/45/93/490194593.db2.gz INRJZTKOWXBUDL-SECBINFHSA-N 0 0 234.255 0.145 10 0 BCAERN CCn1c(C)nnc1CN(C)C[C@@H](O)C1CC1 ZINC000304789039 490386039 /nfs/dbraw/zinc/38/60/39/490386039.db2.gz QMVDLZUKYNMUDN-LLVKDONJSA-N 0 0 238.335 0.809 10 0 BCAERN CCc1cc(=NC(=O)[C@]2(OC)CCOC2)[nH][nH]1 ZINC000401655470 490583443 /nfs/dbraw/zinc/58/34/43/490583443.db2.gz RRTYSIPLPPUZSW-NSHDSACASA-N 0 0 239.275 0.138 10 0 BCAERN CCNC(=O)[C@H]1CCc2nc(C)[nH]c2C1 ZINC000220579516 490616787 /nfs/dbraw/zinc/61/67/87/490616787.db2.gz RQUQFXSCPTZLPJ-QMMMGPOBSA-N 0 0 207.277 0.959 10 0 BCAERN c1nc2n(n1)CCC[C@@H]2NC1CSC1 ZINC000306621625 490643728 /nfs/dbraw/zinc/64/37/28/490643728.db2.gz ZMBRDHUJEWPYPU-QMMMGPOBSA-N 0 0 210.306 0.818 10 0 BCAERN C[C@@H](NC(=O)C1CC(=O)C1)[C@H]1CCCO1 ZINC000136402999 491056593 /nfs/dbraw/zinc/05/65/93/491056593.db2.gz VONXZSVWLQIUIQ-GMSGAONNSA-N 0 0 211.261 0.649 10 0 BCAERN CCc1cc(N2CCO[C@@H](CO)C2)ncn1 ZINC000086831449 491064650 /nfs/dbraw/zinc/06/46/50/491064650.db2.gz AAZBPMWEIXGIMS-SNVBAGLBSA-N 0 0 223.276 0.237 10 0 BCAERN Cc1nccc(C(=O)NC[C@@H](O)C(C)(C)C)n1 ZINC000120355104 491098058 /nfs/dbraw/zinc/09/80/58/491098058.db2.gz BWCOTSNENBAXRR-SNVBAGLBSA-N 0 0 237.303 0.922 10 0 BCAERN O=C(NC1(C(F)(F)F)CC1)[C@H]1CNC(=O)C1 ZINC000229116729 491109016 /nfs/dbraw/zinc/10/90/16/491109016.db2.gz WFVLLIPROCISRY-RXMQYKEDSA-N 0 0 236.193 0.334 10 0 BCAERN CC(C)(O)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000606276014 491119289 /nfs/dbraw/zinc/11/92/89/491119289.db2.gz XEPDHAMRLKKHHU-JGVFFNPUSA-N 0 0 201.266 0.177 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ncncc2Cl)C1 ZINC000309281758 491147104 /nfs/dbraw/zinc/14/71/04/491147104.db2.gz NLOWZAOXDYMUKM-JGVFFNPUSA-N 0 0 243.694 0.716 10 0 BCAERN Cn1ncc(C(=O)N2C[C@@H]3CCC[C@@H]32)c1N ZINC000309554945 491151396 /nfs/dbraw/zinc/15/13/96/491151396.db2.gz MALIGMFRTNVYQZ-CBAPKCEASA-N 0 0 220.276 0.627 10 0 BCAERN Cn1ncc(C(=O)N2C[C@H]3CCC[C@@H]32)c1N ZINC000309554942 491151397 /nfs/dbraw/zinc/15/13/97/491151397.db2.gz MALIGMFRTNVYQZ-APPZFPTMSA-N 0 0 220.276 0.627 10 0 BCAERN Cn1ccc2cc(NC[C@@H](O)CO)ccc21 ZINC000757124197 582499134 /nfs/dbraw/zinc/49/91/34/582499134.db2.gz BZBBTTFXTTZHJB-LLVKDONJSA-N 0 0 220.272 0.943 10 0 BCAERN OCC(F)(F)CNC(=S)NCCF ZINC000757128436 582502946 /nfs/dbraw/zinc/50/29/46/582502946.db2.gz FFZZYBQFSZSZCR-UHFFFAOYSA-N 0 0 216.228 0.048 10 0 BCAERN OCCCCCNC(=S)NCCF ZINC000757129807 582503881 /nfs/dbraw/zinc/50/38/81/582503881.db2.gz JNWLLWMRBNZLBG-UHFFFAOYSA-N 0 0 208.302 0.583 10 0 BCAERN C[C@H](CCCO)NC(=S)NCCF ZINC000757132810 582508275 /nfs/dbraw/zinc/50/82/75/582508275.db2.gz QWOFBWCNLYGYQE-SSDOTTSWSA-N 0 0 208.302 0.581 10 0 BCAERN CC1(C)C[NH2+][C@H](C(=O)[O-])O[C@]12CCOC2 ZINC000757139812 582520149 /nfs/dbraw/zinc/52/01/49/582520149.db2.gz HMEJYVXSHXWOCN-XVKPBYJWSA-N 0 0 215.249 0.202 10 0 BCAERN Cc1ccc(N)cc1N1CC[C@@H]1C(N)=O ZINC000757140445 582520898 /nfs/dbraw/zinc/52/08/98/582520898.db2.gz BTEOLAYFDFDHPU-SECBINFHSA-N 0 0 205.261 0.641 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CCO ZINC000300388455 582520230 /nfs/dbraw/zinc/52/02/30/582520230.db2.gz UEISNIMKPARGIX-UTLUCORTSA-N 0 0 215.293 0.689 10 0 BCAERN NC(=O)[C@H]1CCN1c1c(N)cncc1Cl ZINC000757146086 582529410 /nfs/dbraw/zinc/52/94/10/582529410.db2.gz NDKWDXZVEKGPFO-SSDOTTSWSA-N 0 0 226.667 0.381 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC[C@H](C(F)F)O2 ZINC000757146287 582529527 /nfs/dbraw/zinc/52/95/27/582529527.db2.gz QUVMHESDGHYFMT-HTRCEHHLSA-N 0 0 241.259 0.145 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(Cl)nn1 ZINC000757145554 582528763 /nfs/dbraw/zinc/52/87/63/582528763.db2.gz NIBPUZKXDIVOSD-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)c1csc(Cl)n1 ZINC000757148257 582531980 /nfs/dbraw/zinc/53/19/80/582531980.db2.gz WSSZBGDPSFOHPR-YFKPBYRVSA-N 0 0 245.691 0.496 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(CO)cc1 ZINC000757148022 582531989 /nfs/dbraw/zinc/53/19/89/582531989.db2.gz VTRBDYSHVIOZOQ-SNVBAGLBSA-N 0 0 206.245 0.243 10 0 BCAERN NC(=O)[C@H]1CCN1[C@@H]1CCCCCC1=O ZINC000757151582 582535354 /nfs/dbraw/zinc/53/53/54/582535354.db2.gz QCFRCCNTKWZROK-RKDXNWHRSA-N 0 0 210.277 0.448 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccccc1C=O ZINC000757151147 582535817 /nfs/dbraw/zinc/53/58/17/582535817.db2.gz YYTLAKGGEABWHT-JTQLQIEISA-N 0 0 204.229 0.563 10 0 BCAERN CC(C)[C@H]([NH3+])CS(=O)(=O)N1CCCCC1 ZINC000757153719 582538151 /nfs/dbraw/zinc/53/81/51/582538151.db2.gz QPIWYZSKCPQDST-SNVBAGLBSA-N 0 0 234.365 0.785 10 0 BCAERN CCc1nc(N2CC[C@@H]2C[NH3+])cc(=O)[nH]1 ZINC000757153883 582538195 /nfs/dbraw/zinc/53/81/95/582538195.db2.gz WAEUHUDDHDUNLH-SSDOTTSWSA-N 0 0 208.265 0.282 10 0 BCAERN NS(=O)(=O)c1cnn(-c2ccc(O)cc2)c1 ZINC000757171897 582551808 /nfs/dbraw/zinc/55/18/08/582551808.db2.gz ZLABHTAFSKQSFX-UHFFFAOYSA-N 0 0 239.256 0.225 10 0 BCAERN Nc1ccccc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757184625 582554212 /nfs/dbraw/zinc/55/42/12/582554212.db2.gz LWOMSCHXDNUXFI-DTWKUNHWSA-N 0 0 206.245 0.656 10 0 BCAERN CCn1nc(C)cc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193477 582557506 /nfs/dbraw/zinc/55/75/06/582557506.db2.gz QYCXVBCDIQRAEM-BDAKNGLRSA-N 0 0 223.276 0.599 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](c2cncnc2)C1 ZINC000757220302 582562695 /nfs/dbraw/zinc/56/26/95/582562695.db2.gz YJVQNHGWSWERCY-JGVFFNPUSA-N 0 0 207.233 0.254 10 0 BCAERN C[C@@H](O)C[C@@H]1CCCN1C(=O)[C@H]1CCCO1 ZINC000303433478 533744380 /nfs/dbraw/zinc/74/43/80/533744380.db2.gz IVTBFCULSXSNLE-OUAUKWLOSA-N 0 0 227.304 0.927 10 0 BCAERN NC(=O)c1cnn2c1NC[C@H]1CCC[C@@H]12 ZINC000236255025 582642791 /nfs/dbraw/zinc/64/27/91/582642791.db2.gz TVUHLBWHDLTTRX-SVRRBLITSA-N 0 0 206.249 0.749 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@@H]2CCCC[C@H]2O1 ZINC000306526115 582652926 /nfs/dbraw/zinc/65/29/26/582652926.db2.gz STIPKBKQANFHCT-XHNCKOQMSA-N 0 0 219.306 0.623 10 0 BCAERN OCc1nc2n(n1)[C@H]([C@@H]1CCOC1)CCN2 ZINC000236525578 582658823 /nfs/dbraw/zinc/65/88/23/582658823.db2.gz JSWLXKAUNPAJEO-SFYZADRCSA-N 0 0 224.264 0.164 10 0 BCAERN OCc1nc2n(n1)[C@@H]([C@@H]1CCCO1)CCN2 ZINC000236525895 582658927 /nfs/dbraw/zinc/65/89/27/582658927.db2.gz WSWSPZXUMJTYMN-SFYZADRCSA-N 0 0 224.264 0.306 10 0 BCAERN Nc1ncccc1C[C@H](O)c1cn[nH]c1 ZINC000379782843 582683288 /nfs/dbraw/zinc/68/32/88/582683288.db2.gz GSTUMTNMIZXELU-VIFPVBQESA-N 0 0 204.233 0.663 10 0 BCAERN CCN(C)C(=O)N1CC[C@@H](C)[C@H](O)C1 ZINC000230235358 535728642 /nfs/dbraw/zinc/72/86/42/535728642.db2.gz DMUZRXRWHODFIZ-RKDXNWHRSA-N 0 0 200.282 0.761 10 0 BCAERN CC[C@@H]1COCCN1c1ccc(N)cc1C(N)=O ZINC000044376061 535837583 /nfs/dbraw/zinc/83/75/83/535837583.db2.gz RYIZAEWNDILKLZ-SNVBAGLBSA-N 0 0 249.314 0.983 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)CC[C@@H]1CCCC[NH2+]1 ZINC000054071447 518181668 /nfs/dbraw/zinc/18/16/68/518181668.db2.gz SADVUEGNVGISLI-ZJUUUORDSA-N 0 0 242.319 0.840 10 0 BCAERN CC(=O)NCC(=O)N[C@@H]1COc2ccccc21 ZINC000194854398 534344832 /nfs/dbraw/zinc/34/48/32/534344832.db2.gz KFNXUQPHFYHXBU-SNVBAGLBSA-N 0 0 234.255 0.372 10 0 BCAERN CCS(=O)(=O)Oc1ccccc1N ZINC000011737118 521687311 /nfs/dbraw/zinc/68/73/11/521687311.db2.gz LSBPRTCPVRQGJY-UHFFFAOYSA-N 0 0 201.247 0.997 10 0 BCAERN COc1ccc(-n2ccnc(NN)c2=O)cc1 ZINC000229014061 523337429 /nfs/dbraw/zinc/33/74/29/523337429.db2.gz HRBCNLDXPLSWMT-UHFFFAOYSA-N 0 0 232.243 0.527 10 0 BCAERN COC(=O)[C@H]1CC(=O)c2cc(F)cc(N)c2O1 ZINC000057347276 523945446 /nfs/dbraw/zinc/94/54/46/523945446.db2.gz NSLVQOBFVDCGDX-SECBINFHSA-N 0 0 239.202 0.915 10 0 BCAERN COC(=O)[C@H]1C[C@@H](O)c2cc(F)cc(N)c2O1 ZINC000057347268 523982320 /nfs/dbraw/zinc/98/23/20/523982320.db2.gz HPPQUFAYJKCBIJ-RKDXNWHRSA-N 0 0 241.218 0.765 10 0 BCAERN CCc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013592 524071692 /nfs/dbraw/zinc/07/16/92/524071692.db2.gz VWVSXGJJDCBNMQ-UWVGGRQHSA-N 0 0 244.254 0.830 10 0 BCAERN Cc1cccc(-n2ccn3c(=O)[nH]nc3c2=O)c1 ZINC000229013190 524145057 /nfs/dbraw/zinc/14/50/57/524145057.db2.gz LWTAISNNTKDQFF-UHFFFAOYSA-N 0 0 242.238 0.482 10 0 BCAERN CN[C@@](C)(Cn1ccnc1C)C(=O)OC ZINC000045432878 582878997 /nfs/dbraw/zinc/87/89/97/582878997.db2.gz VABIKSXPOSLKHD-JTQLQIEISA-N 0 0 211.265 0.343 10 0 BCAERN CC[NH2+][C@](C)(Cn1cc(C)cn1)C(=O)[O-] ZINC000045436522 582879490 /nfs/dbraw/zinc/87/94/90/582879490.db2.gz MIKJSIILCWVUTR-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN CCOC(=O)[C@H](Cn1cc(C)cn1)NC ZINC000045436267 582879558 /nfs/dbraw/zinc/87/95/58/582879558.db2.gz XFXNPNKOOMWLOU-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1ccnc1C ZINC000045432866 582879561 /nfs/dbraw/zinc/87/95/61/582879561.db2.gz MRPHHGJCQAJFOT-SNVBAGLBSA-N 0 0 211.265 0.472 10 0 BCAERN Cc1cc(N)nn1CO[C@@H]1CCCOC1 ZINC000389594396 582880907 /nfs/dbraw/zinc/88/09/07/582880907.db2.gz OIVHEUZBSQCPAQ-SECBINFHSA-N 0 0 211.265 0.757 10 0 BCAERN CCc1nccn1C[C@@](C)(N)C(=O)OC ZINC000045460755 582879813 /nfs/dbraw/zinc/87/98/13/582879813.db2.gz RNJJCDCTCCHRLC-SNVBAGLBSA-N 0 0 211.265 0.336 10 0 BCAERN CS(=O)(=O)Nc1cc(O)ccc1N ZINC000095724921 525215517 /nfs/dbraw/zinc/21/55/17/525215517.db2.gz HLIKKKFTMPYBMW-UHFFFAOYSA-N 0 0 202.235 0.346 10 0 BCAERN CS(=O)(=O)c1cnc(N)c(Cl)c1 ZINC000221747970 525279632 /nfs/dbraw/zinc/27/96/32/525279632.db2.gz XEKAQPDCDRNPDA-UHFFFAOYSA-N 0 0 206.654 0.721 10 0 BCAERN Cc1cc(C(=O)N(C)C)nn1Cn1cc(N)cn1 ZINC000062701521 526218377 /nfs/dbraw/zinc/21/83/77/526218377.db2.gz PZWDVMFOXDPBSV-UHFFFAOYSA-N 0 0 248.290 0.178 10 0 BCAERN CN1CCO[C@H](CNC(=O)C2=CCCCO2)C1 ZINC000174392248 536444405 /nfs/dbraw/zinc/44/44/05/536444405.db2.gz WDDAPQZPRXRZPD-SNVBAGLBSA-N 0 0 240.303 0.128 10 0 BCAERN Cc1nc(Cl)cc2nc(C(N)=O)cn21 ZINC000222106427 526936079 /nfs/dbraw/zinc/93/60/79/526936079.db2.gz IEVVYYPFUUCSQM-UHFFFAOYSA-N 0 0 210.624 0.790 10 0 BCAERN COCCOCCN1[C@H](C)COC[C@H]1C ZINC000079443706 536503664 /nfs/dbraw/zinc/50/36/64/536503664.db2.gz JGCJDKYMUIESMB-GHMZBOCLSA-N 0 0 217.309 0.759 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1ccccc1F ZINC000229014381 527055331 /nfs/dbraw/zinc/05/53/31/527055331.db2.gz CINCRLWCLOFLMD-HTQZYQBOSA-N 0 0 234.190 0.407 10 0 BCAERN NC(=O)c1nc([C@@H](N)c2ccccc2)no1 ZINC000095532833 527103187 /nfs/dbraw/zinc/10/31/87/527103187.db2.gz LVNFTMKZTRCFEX-ZETCQYMHSA-N 0 0 218.216 0.217 10 0 BCAERN O=c1[nH]c(=O)c2c([nH]1)CCN(c1ccccc1)C2 ZINC000229010560 527434897 /nfs/dbraw/zinc/43/48/97/527434897.db2.gz BCQUTHOYQGSMEL-UHFFFAOYSA-N 0 0 243.266 0.626 10 0 BCAERN O=c1[nH]nc2c(N3CCCCC3)nccn12 ZINC000229011321 527447135 /nfs/dbraw/zinc/44/71/35/527447135.db2.gz TZDXHSBXELOCAE-UHFFFAOYSA-N 0 0 219.248 0.408 10 0 BCAERN O=c1[nH]nc2c(=O)n(-c3ccccc3F)ccn12 ZINC000229014366 527447600 /nfs/dbraw/zinc/44/76/00/527447600.db2.gz FRJHNRJDFOXAOH-UHFFFAOYSA-N 0 0 246.201 0.313 10 0 BCAERN Nc1ncnc2c1ncn2CC(=O)C1CC1 ZINC000068900456 527576729 /nfs/dbraw/zinc/57/67/29/527576729.db2.gz WIZNWHLMNQNZCL-UHFFFAOYSA-N 0 0 217.232 0.388 10 0 BCAERN CC(C)n1nnnc1CN[C@]1(C)CCO[C@H]1C ZINC000494222773 528701490 /nfs/dbraw/zinc/70/14/90/528701490.db2.gz IDGMGIKVPXGSNT-GXSJLCMTSA-N 0 0 239.323 0.911 10 0 BCAERN CCOC(=O)CN1C[C@H](C)C[C@@H](O)C1 ZINC000401911403 528810616 /nfs/dbraw/zinc/81/06/16/528810616.db2.gz QMGGYRSZIRKBIS-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN CCOC(=O)CN1C[C@H](C)C[C@H](O)C1 ZINC000401911401 528810932 /nfs/dbraw/zinc/81/09/32/528810932.db2.gz QMGGYRSZIRKBIS-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN CC(C)[C@H](C)NC(=O)CSC[C@@H](O)CO ZINC000086660289 534965390 /nfs/dbraw/zinc/96/53/90/534965390.db2.gz BDIITTMNNZUXCH-IUCAKERBSA-N 0 0 235.349 0.234 10 0 BCAERN CC(C)c1nnc(CN(C)[C@@H](C)CO)n1C ZINC000179510579 534969368 /nfs/dbraw/zinc/96/93/68/534969368.db2.gz SKZXQVQIPBXPHZ-VIFPVBQESA-N 0 0 226.324 0.751 10 0 BCAERN CC1(C)NC(=O)N(CCCCCO)C1=O ZINC000051020175 534977817 /nfs/dbraw/zinc/97/78/17/534977817.db2.gz LPCDVNSODKLCBF-UHFFFAOYSA-N 0 0 214.265 0.479 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)[C@@H](C)C1 ZINC000351817203 535170023 /nfs/dbraw/zinc/17/00/23/535170023.db2.gz VMWFPKCQSKGTOF-IUCAKERBSA-N 0 0 225.296 0.067 10 0 BCAERN CCCN(CCO)C(=O)N1CCOCC1 ZINC000084435067 535335012 /nfs/dbraw/zinc/33/50/12/535335012.db2.gz QWGKIUYSXVHZOG-UHFFFAOYSA-N 0 0 216.281 0.143 10 0 BCAERN CCO[C@@H]1C[C@@H](NC(N)=O)C12CCOCC2 ZINC000184707679 535405689 /nfs/dbraw/zinc/40/56/89/535405689.db2.gz HYHKZHLOXWQGBU-RKDXNWHRSA-N 0 0 228.292 0.629 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345470678 535428597 /nfs/dbraw/zinc/42/85/97/535428597.db2.gz JWVULZNZSWWWRL-XWLWVQCSSA-N 0 0 243.303 0.020 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660370 535461576 /nfs/dbraw/zinc/46/15/76/535461576.db2.gz IFRZMYCIHCBXSO-BDAKNGLRSA-N 0 0 235.349 0.330 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262018979 535463770 /nfs/dbraw/zinc/46/37/70/535463770.db2.gz WIRMFPCSAFZHKB-ZNSHCXBVSA-N 0 0 226.320 0.668 10 0 BCAERN CCNc1nc(Cl)nc(N2CCOCC2)n1 ZINC000000272218 535530896 /nfs/dbraw/zinc/53/08/96/535530896.db2.gz DEMIAZMZVPLQFU-UHFFFAOYSA-N 0 0 243.698 0.793 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@H]1CN(C)CCO1 ZINC000170924963 535586433 /nfs/dbraw/zinc/58/64/33/535586433.db2.gz NZIHXQVOKRMSQF-ZJUUUORDSA-N 0 0 229.324 0.415 10 0 BCAERN CCOCCNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187658812 535623340 /nfs/dbraw/zinc/62/33/40/535623340.db2.gz FKMOCDYOWUJCKW-UHFFFAOYSA-N 0 0 248.282 0.948 10 0 BCAERN CCn1nccc1NC(=O)[C@H]1CC(F)(F)CN1 ZINC000262048907 535882861 /nfs/dbraw/zinc/88/28/61/535882861.db2.gz HEFWWSSPBOJVKU-SSDOTTSWSA-N 0 0 244.245 0.839 10 0 BCAERN CC[C@H](C)CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000096474454 536121883 /nfs/dbraw/zinc/12/18/83/536121883.db2.gz MXGRIZCOGUVVQZ-DTWKUNHWSA-N 0 0 212.293 0.627 10 0 BCAERN CC[C@H]1CO[C@H](C)CN1Cc1noc(CN)n1 ZINC000261542197 536171786 /nfs/dbraw/zinc/17/17/86/536171786.db2.gz NRWNMUOSCDFULB-BDAKNGLRSA-N 0 0 240.307 0.528 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1ncoc1C)C(C)C ZINC000178697708 536381855 /nfs/dbraw/zinc/38/18/55/536381855.db2.gz GUUBMDHTSPRBTF-MRVPVSSYSA-N 0 0 239.275 0.483 10 0 BCAERN COC[C@H]1CCN(C(=O)N2CC[C@@](C)(O)C2)C1 ZINC000335923881 536539322 /nfs/dbraw/zinc/53/93/22/536539322.db2.gz IJIQKJKGTLGQGP-CMPLNLGQSA-N 0 0 242.319 0.531 10 0 BCAERN CO[C@@H]1CCN(C(=O)N[C@H]2CCO[C@H]2C)C1 ZINC000343917318 536667828 /nfs/dbraw/zinc/66/78/28/536667828.db2.gz NEMXBWWSNALSAA-AEJSXWLSSA-N 0 0 228.292 0.594 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000263009501 536676634 /nfs/dbraw/zinc/67/66/34/536676634.db2.gz POPFDNMHQZIALV-HTQZYQBOSA-N 0 0 234.246 0.231 10 0 BCAERN CO[C@@]1(C(=O)N(C)C2CCC2)CCOC1 ZINC000334359645 536825288 /nfs/dbraw/zinc/82/52/88/536825288.db2.gz WTHDACHREVKJLN-NSHDSACASA-N 0 0 213.277 0.803 10 0 BCAERN CO[C@@]1(C(=O)NC2CC(C)C2)CCOC1 ZINC000336071886 536827996 /nfs/dbraw/zinc/82/79/96/536827996.db2.gz MIOISGDVIFSVOZ-AMUVOQDHSA-N 0 0 213.277 0.707 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188935090 536864299 /nfs/dbraw/zinc/86/42/99/536864299.db2.gz JXHGCECMBKUOGH-BDAKNGLRSA-N 0 0 228.292 0.006 10 0 BCAERN CCOc1cnn(CC[C@H]([NH3+])C(=O)[O-])c1 ZINC000308792532 537972780 /nfs/dbraw/zinc/97/27/80/537972780.db2.gz DWQGDUVJQVVRJN-QMMMGPOBSA-N 0 0 213.237 0.084 10 0 BCAERN COc1ccc(Cn2ccc(N)n2)nn1 ZINC000308784910 537970210 /nfs/dbraw/zinc/97/02/10/537970210.db2.gz FKQDFRPEEITFFN-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN COC(=O)[C@H](CC(C)C)n1ncc(N)n1 ZINC000725250666 538028058 /nfs/dbraw/zinc/02/80/58/538028058.db2.gz NYDYJCIEXLAFHK-ZETCQYMHSA-N 0 0 212.253 0.621 10 0 BCAERN Nc1cnn(CCCOC(F)(F)F)n1 ZINC000725250704 538028118 /nfs/dbraw/zinc/02/81/18/538028118.db2.gz PIKOPBHSIUBYKA-UHFFFAOYSA-N 0 0 210.159 0.787 10 0 BCAERN CCC[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252682 538035233 /nfs/dbraw/zinc/03/52/33/538035233.db2.gz VFLDHTBFSFQJFI-QMMMGPOBSA-N 0 0 232.305 0.448 10 0 BCAERN C[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)(C)O ZINC000394010026 582939750 /nfs/dbraw/zinc/93/97/50/582939750.db2.gz UJAKPGYEOBVXCU-HRDYMLBCSA-N 0 0 215.293 0.830 10 0 BCAERN CSCCn1nnc(N)c1-c1ccnn1C ZINC000725257158 538060939 /nfs/dbraw/zinc/06/09/39/538060939.db2.gz HNJJQWTUKUVOMR-UHFFFAOYSA-N 0 0 238.320 0.624 10 0 BCAERN C[C@H]1C[C@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257612 538067799 /nfs/dbraw/zinc/06/77/99/538067799.db2.gz TWOZLENSYLLDNW-YUMQZZPRSA-N 0 0 232.291 0.917 10 0 BCAERN CO[C@@]1(Cn2cc(N)c(C)n2)CCOC1 ZINC000704913661 582950084 /nfs/dbraw/zinc/95/00/84/582950084.db2.gz UIDYFYOJAQCGLI-SNVBAGLBSA-N 0 0 211.265 0.579 10 0 BCAERN Cc1cc(C)n(CCn2ccc(N)n2)n1 ZINC000070946059 566273152 /nfs/dbraw/zinc/27/31/52/566273152.db2.gz MNIZXAJRVVGKIF-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12C[C@H](C)O[C@@H]2C ZINC000307346200 566278394 /nfs/dbraw/zinc/27/83/94/566278394.db2.gz WNTXXGHCMHCKPH-MBLNEYKQSA-N 0 0 200.234 0.884 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12C[C@@H](C)O[C@@H]2C ZINC000307346202 566278612 /nfs/dbraw/zinc/27/86/12/566278612.db2.gz WNTXXGHCMHCKPH-XFFJFQIUSA-N 0 0 200.234 0.884 10 0 BCAERN CO[C@@H]1CN(c2ccc(C=O)o2)C[C@H]1O ZINC000307479117 566279343 /nfs/dbraw/zinc/27/93/43/566279343.db2.gz NWVGZCSFXMQQFO-RKDXNWHRSA-N 0 0 211.217 0.288 10 0 BCAERN CNS(=O)(=O)Cc1cn2ccccc2n1 ZINC000669376058 566422002 /nfs/dbraw/zinc/42/20/02/566422002.db2.gz DEIBKWKTPJPHQU-UHFFFAOYSA-N 0 0 225.273 0.384 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1nccs1 ZINC000669375978 566422021 /nfs/dbraw/zinc/42/20/21/566422021.db2.gz AGXHQLOSKTXKMD-RXMQYKEDSA-N 0 0 206.292 0.753 10 0 BCAERN CC[C@H]1C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375961 566422072 /nfs/dbraw/zinc/42/20/72/566422072.db2.gz ZWVDXSHSQMTTCF-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCc2ncccc2C1 ZINC000669376068 566423177 /nfs/dbraw/zinc/42/31/77/566423177.db2.gz DPMQDLBNZHDMNV-SECBINFHSA-N 0 0 226.301 0.488 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@]2(CO[C@@H](C)C2)N1 ZINC000669381132 566425507 /nfs/dbraw/zinc/42/55/07/566425507.db2.gz YUDLCAZDPNUXNE-OYNCUSHFSA-N 0 0 215.249 0.043 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@@]2(CO[C@H](C)C2)N1 ZINC000669381133 566425582 /nfs/dbraw/zinc/42/55/82/566425582.db2.gz YUDLCAZDPNUXNE-WEDXCCLWSA-N 0 0 215.249 0.043 10 0 BCAERN COC(=O)CNc1cc(OC)cc(C)n1 ZINC000669381387 566426880 /nfs/dbraw/zinc/42/68/80/566426880.db2.gz IBANTOYYYQEMRS-UHFFFAOYSA-N 0 0 210.233 0.984 10 0 BCAERN c1ccc([C@H]2CCNc3nnnn32)nc1 ZINC000232480269 566490537 /nfs/dbraw/zinc/49/05/37/566490537.db2.gz PUFKYAXDYJANRH-MRVPVSSYSA-N 0 0 202.221 0.473 10 0 BCAERN O=C1c2ccccc2C2=CC=C[C@@H](O)[C@]12O ZINC000006117157 560205324 /nfs/dbraw/zinc/20/53/24/560205324.db2.gz CZWUUOGKBHOBEC-YPMHNXCESA-N 0 0 214.220 0.928 10 0 in-vitro BCAERN C[C@@H](Cn1ccc(N)n1)CS(C)(=O)=O ZINC000707304889 582961674 /nfs/dbraw/zinc/96/16/74/582961674.db2.gz YQGRAOXVDJQMBO-ZETCQYMHSA-N 0 0 217.294 0.146 10 0 BCAERN CCOC(=O)COC(=O)[C@@H](C)COC ZINC000111950908 588776158 /nfs/dbraw/zinc/77/61/58/588776158.db2.gz GFVMZHPCMFZYGO-ZETCQYMHSA-N 0 0 204.222 0.375 10 0 BCAERN COCCn1c2cc(N)ccc2oc1=O ZINC000020266749 582459463 /nfs/dbraw/zinc/45/94/63/582459463.db2.gz JZMXSGGIFHCEAF-UHFFFAOYSA-N 0 0 208.217 0.823 10 0 BCAERN NS(=O)(=O)c1c[nH]c2cccc(C=O)c21 ZINC000757126278 582501114 /nfs/dbraw/zinc/50/11/14/582501114.db2.gz DRTSWBVHXKVWAF-UHFFFAOYSA-N 0 0 224.241 0.628 10 0 BCAERN Nc1nc2cccc(OCC(F)F)n2n1 ZINC000757130943 582504821 /nfs/dbraw/zinc/50/48/21/582504821.db2.gz NABMOLUFQGIOIP-UHFFFAOYSA-N 0 0 214.175 0.955 10 0 BCAERN Nc1nc2n(n1)CCC[C@@H]2N1CCOCC1 ZINC000757134910 582513142 /nfs/dbraw/zinc/51/31/42/582513142.db2.gz ZSQFJEFSKCRMHZ-QMMMGPOBSA-N 0 0 223.280 0.027 10 0 BCAERN CNc1nc(CN2CC[C@H]2C(N)=O)cs1 ZINC000757139431 582519660 /nfs/dbraw/zinc/51/96/60/582519660.db2.gz BVKCACJPIIKXSJ-ZETCQYMHSA-N 0 0 226.305 0.244 10 0 BCAERN CCC1(CC)CN[C@@]2(CCS(=O)(=O)C2)OC1 ZINC000757142661 582523099 /nfs/dbraw/zinc/52/30/99/582523099.db2.gz CGKWARCCQBSRAM-NSHDSACASA-N 0 0 247.360 0.927 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cnc(Cl)cn1 ZINC000757144473 582526291 /nfs/dbraw/zinc/52/62/91/582526291.db2.gz KKRXOPKQGAXJMG-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H]1CC[C@H](CC(=O)[O-])C1 ZINC000393389309 582536765 /nfs/dbraw/zinc/53/67/65/582536765.db2.gz AJLDXSSCSSBSGM-DTWKUNHWSA-N 0 0 228.292 0.308 10 0 BCAERN Nc1ccccc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757184638 582554400 /nfs/dbraw/zinc/55/44/00/582554400.db2.gz LWOMSCHXDNUXFI-RKDXNWHRSA-N 0 0 206.245 0.656 10 0 BCAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@H](c2ccccc2N)C1 ZINC000757188127 582555431 /nfs/dbraw/zinc/55/54/31/582555431.db2.gz ICNRPYJEGBTKOJ-UWVGGRQHSA-N 0 0 220.272 0.999 10 0 BCAERN Cn1nc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1C(F)F ZINC000757192030 582556640 /nfs/dbraw/zinc/55/66/40/582556640.db2.gz LNWZKCPRWRCVJT-WDSKDSINSA-N 0 0 245.229 0.745 10 0 BCAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])nn1C ZINC000757192035 582556790 /nfs/dbraw/zinc/55/67/90/582556790.db2.gz LOIUYTGOGAWIAA-JGVFFNPUSA-N 0 0 209.249 0.116 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2n[nH]nc2c1 ZINC000757192490 582556950 /nfs/dbraw/zinc/55/69/50/582556950.db2.gz MAFVIEMFORXSJH-JGVFFNPUSA-N 0 0 232.243 0.346 10 0 BCAERN Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])nn1 ZINC000757193453 582557702 /nfs/dbraw/zinc/55/77/02/582557702.db2.gz QCVOJSDQLLMJOL-SFYZADRCSA-N 0 0 207.233 0.173 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc2n[nH]cc2c1 ZINC000757195123 582558401 /nfs/dbraw/zinc/55/84/01/582558401.db2.gz ZTQITVCCMMICTM-ZJUUUORDSA-N 0 0 231.255 0.951 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@H](c2cncnc2)[NH2+]1 ZINC000757218601 582561404 /nfs/dbraw/zinc/56/14/04/582561404.db2.gz VFKOKWAMQUHYKR-KHQFGBGNSA-N 0 0 221.260 0.990 10 0 BCAERN CCn1cc([C@H]2CC[NH2+][C@H](C(=O)[O-])C2)cn1 ZINC000757230067 582563529 /nfs/dbraw/zinc/56/35/29/582563529.db2.gz FZZKBNFYRHMUEH-WPRPVWTQSA-N 0 0 223.276 0.823 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)NC(C)(C)C ZINC000153733043 582578973 /nfs/dbraw/zinc/57/89/73/582578973.db2.gz UBERJAWEKMYURW-QMMMGPOBSA-N 0 0 227.308 0.705 10 0 BCAERN CCn1cncc1[C@@H]1NCCc2nc[nH]c21 ZINC000400498003 582579060 /nfs/dbraw/zinc/57/90/60/582579060.db2.gz MFTXHMXAZUIONQ-NSHDSACASA-N 0 0 217.276 0.861 10 0 BCAERN [NH3+][C@](Cn1cc(Cl)cn1)(C(=O)[O-])C1CC1 ZINC000068943225 582594321 /nfs/dbraw/zinc/59/43/21/582594321.db2.gz CDBOWHCCNFKBOR-VIFPVBQESA-N 0 0 229.667 0.729 10 0 BCAERN Cc1nccn1C[C@@]([NH3+])(C(=O)[O-])C1CC1 ZINC000068943104 582594337 /nfs/dbraw/zinc/59/43/37/582594337.db2.gz MWKCYIBOODEZPK-JTQLQIEISA-N 0 0 209.249 0.384 10 0 BCAERN COC(=O)[C@@](N)(Cn1cccn1)C1CC1 ZINC000068943116 582594442 /nfs/dbraw/zinc/59/44/42/582594442.db2.gz GKYIDEOTNYPEHY-SNVBAGLBSA-N 0 0 209.249 0.164 10 0 BCAERN C[C@H]1CCn2nc([C@@H]3CCOC3)nc2N1 ZINC000235714305 582604857 /nfs/dbraw/zinc/60/48/57/582604857.db2.gz IXPYNDFIUAVZQE-JGVFFNPUSA-N 0 0 208.265 0.986 10 0 BCAERN NC(=O)c1nc2n(n1)[C@H](C(F)(F)F)CCN2 ZINC000236257431 582643307 /nfs/dbraw/zinc/64/33/07/582643307.db2.gz PUMAXBOYWNTDTG-VKHMYHEASA-N 0 0 235.169 0.296 10 0 BCAERN OCc1nc2n(n1)[C@H]([C@@H]1CCCO1)CCN2 ZINC000236525566 582658735 /nfs/dbraw/zinc/65/87/35/582658735.db2.gz WSWSPZXUMJTYMN-YUMQZZPRSA-N 0 0 224.264 0.306 10 0 BCAERN OCc1nc2n(n1)[C@H]1CCCC[C@H]1CN2 ZINC000236526144 582659039 /nfs/dbraw/zinc/65/90/39/582659039.db2.gz PPSHZDYRJYNWRT-YUMQZZPRSA-N 0 0 208.265 0.927 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)[C@@H](O)C2)s1 ZINC000236611856 582662247 /nfs/dbraw/zinc/66/22/47/582662247.db2.gz KDPIYFYBUAVAFY-OCAPTIKFSA-N 0 0 213.258 0.102 10 0 BCAERN CC[C@H](C(=O)OC)n1cccc(N)c1=O ZINC000238301792 582668932 /nfs/dbraw/zinc/66/89/32/582668932.db2.gz IYHJFDBDSHPYAL-MRVPVSSYSA-N 0 0 210.233 0.555 10 0 BCAERN COC(=O)Cn1cc(N)cc1C(=O)OC ZINC000041040306 582681525 /nfs/dbraw/zinc/68/15/25/582681525.db2.gz CHWXJHLQDKZYOT-UHFFFAOYSA-N 0 0 212.205 0.030 10 0 BCAERN COc1c(C)n2ncc(C#N)c2[nH]c1=O ZINC000379772084 582683366 /nfs/dbraw/zinc/68/33/66/582683366.db2.gz AURAZUCTHORVDD-UHFFFAOYSA-N 0 0 204.189 0.211 10 0 BCAERN Cc1occc1COC(=O)[C@H]1CNC(=O)C1 ZINC000113677949 588848288 /nfs/dbraw/zinc/84/82/88/588848288.db2.gz CRVUIIRIPPVARJ-SECBINFHSA-N 0 0 223.228 0.767 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)c1cccnc1 ZINC000113684524 588850165 /nfs/dbraw/zinc/85/01/65/588850165.db2.gz DEOVFCHQEDBVST-WPRPVWTQSA-N 0 0 234.255 0.822 10 0 BCAERN C[C@@H](OC(=O)[C@@H]1CNC(=O)C1)c1cccnc1 ZINC000113684527 588850189 /nfs/dbraw/zinc/85/01/89/588850189.db2.gz DEOVFCHQEDBVST-SCZZXKLOSA-N 0 0 234.255 0.822 10 0 BCAERN N#CCCOCCn1cc(Cl)c(N)n1 ZINC000385383739 582805366 /nfs/dbraw/zinc/80/53/66/582805366.db2.gz PCWJRFACURRFRD-UHFFFAOYSA-N 0 0 214.656 0.879 10 0 BCAERN Nc1nc2ncc(Br)cn2n1 ZINC000107394177 582805998 /nfs/dbraw/zinc/80/59/98/582805998.db2.gz CGAXQOVMGHKWMA-UHFFFAOYSA-N 0 0 214.026 0.469 10 0 BCAERN COC(=O)[C@](C)(N)Cn1cc(Cl)cn1 ZINC000045437063 582815428 /nfs/dbraw/zinc/81/54/28/582815428.db2.gz IELADVHYUAWENL-MRVPVSSYSA-N 0 0 217.656 0.427 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCC[C@@H](C)O)C(C)C ZINC000136029506 582846780 /nfs/dbraw/zinc/84/67/80/582846780.db2.gz NVPHFYSXSUIWQM-RKDXNWHRSA-N 0 0 246.307 0.254 10 0 BCAERN COC(=O)[C@H](N)Cn1ccnc1C(C)C ZINC000045430430 582878172 /nfs/dbraw/zinc/87/81/72/582878172.db2.gz PGVCOQRAQKHFND-MRVPVSSYSA-N 0 0 211.265 0.507 10 0 BCAERN Cc1nc(C)n(CC[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000045459469 582880047 /nfs/dbraw/zinc/88/00/47/582880047.db2.gz CGYDEPMKUOIIDB-SECBINFHSA-N 0 0 212.253 0.087 10 0 BCAERN CCOC(=O)[C@@H](CC(C)=O)C(=O)C(F)F ZINC000389637455 582881016 /nfs/dbraw/zinc/88/10/16/582881016.db2.gz OUNKIDZLXYIKBO-LURJTMIESA-N 0 0 222.187 0.979 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccc(C)nn1 ZINC000260936263 582882979 /nfs/dbraw/zinc/88/29/79/582882979.db2.gz HYONMNHVUMKGLA-UHFFFAOYSA-N 0 0 233.231 0.747 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc(C)n(C)n1 ZINC000261010922 582892797 /nfs/dbraw/zinc/89/27/97/582892797.db2.gz XQRBIIXFZYUMFW-UHFFFAOYSA-N 0 0 235.247 0.690 10 0 BCAERN COC(OC)C(=O)[C@H](C)C(=O)C(F)(F)F ZINC000702912800 582930140 /nfs/dbraw/zinc/93/01/40/582930140.db2.gz HSGCAJRHWPYIEX-BYPYZUCNSA-N 0 0 228.166 0.942 10 0 BCAERN [NH3+][C@@H](CCn1ccnc1C1CC1)C(=O)[O-] ZINC000704214866 582941763 /nfs/dbraw/zinc/94/17/63/582941763.db2.gz YGKGESVQPIOJJN-QMMMGPOBSA-N 0 0 209.249 0.563 10 0 BCAERN C[C@H](Cn1ccc(N)n1)CS(C)(=O)=O ZINC000707304888 582961697 /nfs/dbraw/zinc/96/16/97/582961697.db2.gz YQGRAOXVDJQMBO-SSDOTTSWSA-N 0 0 217.294 0.146 10 0 BCAERN C[NH2+][C@H](Cn1ccnc1C1CC1)C(=O)[O-] ZINC000707787143 582968911 /nfs/dbraw/zinc/96/89/11/582968911.db2.gz UJLCAXWGMLIFPL-MRVPVSSYSA-N 0 0 209.249 0.433 10 0 BCAERN Cc1cc(N)nn1Cc1ncc(C)cn1 ZINC000707924547 582968914 /nfs/dbraw/zinc/96/89/14/582968914.db2.gz FRGZVJQJRKFFDP-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN Cc1n[nH]nc1NC(=O)[C@H]1CCCO[C@@H]1C ZINC000892887174 583004793 /nfs/dbraw/zinc/00/47/93/583004793.db2.gz KERBPDCURGNKLZ-SFYZADRCSA-N 0 0 224.264 0.867 10 0 BCAERN Cc1cnccc1CCn1cc(N)nn1 ZINC000397519466 583101585 /nfs/dbraw/zinc/10/15/85/583101585.db2.gz CWMGJHJJAOASHC-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN CC[C@@H]1CN(CC[C@H]([NH3+])C(=O)[O-])C[C@H](CC)O1 ZINC000398578928 583143539 /nfs/dbraw/zinc/14/35/39/583143539.db2.gz HOOGMONMEMZUFS-AXFHLTTASA-N 0 0 244.335 0.678 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1nccn2ccnc12 ZINC000893663653 583190465 /nfs/dbraw/zinc/19/04/65/583190465.db2.gz KEGWIKOFHZJECS-JGVFFNPUSA-N 0 0 204.233 0.522 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(C)(C)O ZINC000394010025 583209429 /nfs/dbraw/zinc/20/94/29/583209429.db2.gz UJAKPGYEOBVXCU-HLTSFMKQSA-N 0 0 215.293 0.830 10 0 BCAERN Cn1c(Cl)cnc1[C@H]([NH3+])CC(=O)[O-] ZINC000300965721 583465941 /nfs/dbraw/zinc/46/59/41/583465941.db2.gz GSGOVRUJAVDCHF-SCSAIBSYSA-N 0 0 203.629 0.548 10 0 BCAERN NC(=O)c1ccc(N2CCOCC2=O)cc1 ZINC000147986273 583817198 /nfs/dbraw/zinc/81/71/98/583817198.db2.gz MWDUNAZGYIDZRM-UHFFFAOYSA-N 0 0 220.228 0.149 10 0 BCAERN CO[C@@H](C)C(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898867672 584162692 /nfs/dbraw/zinc/16/26/92/584162692.db2.gz BQUKYZNEPHHEGA-RITPCOANSA-N 0 0 213.237 0.327 10 0 BCAERN COCCC(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898869989 584162946 /nfs/dbraw/zinc/16/29/46/584162946.db2.gz RRZAGKWCKVLBFW-ZCFIWIBFSA-N 0 0 213.237 0.329 10 0 BCAERN COC[C@@H](C)C(=O)NCCc1cnc(=O)[nH]c1 ZINC000899710943 584227519 /nfs/dbraw/zinc/22/75/19/584227519.db2.gz BSQPFYOHFJDLHH-MRVPVSSYSA-N 0 0 239.275 0.123 10 0 BCAERN C/C=C/[C@H](O)C(=O)N[C@H]1CCc2nccn2C1 ZINC000900405766 584303594 /nfs/dbraw/zinc/30/35/94/584303594.db2.gz ATOYBQCRHJNVSB-AQHVTNBVSA-N 0 0 235.287 0.251 10 0 BCAERN Cn1cc([C@H]2CCN(CN3CCCC3=O)C2)cn1 ZINC000116258842 588974085 /nfs/dbraw/zinc/97/40/85/588974085.db2.gz IISUBPGBMYGGOC-NSHDSACASA-N 0 0 248.330 0.789 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000900540154 584323712 /nfs/dbraw/zinc/32/37/12/584323712.db2.gz ZDGCZLHRCMNDOZ-ONGXEEELSA-N 0 0 237.303 0.673 10 0 BCAERN CC[C@H](O)[C@@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000900540152 584323945 /nfs/dbraw/zinc/32/39/45/584323945.db2.gz ZDGCZLHRCMNDOZ-KOLCDFICSA-N 0 0 237.303 0.673 10 0 BCAERN CC[C@@H](O)[C@@H](C)C(=O)NCCn1cc(C)cn1 ZINC000900744966 584348433 /nfs/dbraw/zinc/34/84/33/584348433.db2.gz HBCSLHFNDSGMNM-GHMZBOCLSA-N 0 0 239.319 0.715 10 0 BCAERN O=Cc1ccc(N2CCO[C@H](CO)C2)o1 ZINC000088092562 584907364 /nfs/dbraw/zinc/90/73/64/584907364.db2.gz TYKCTDPFASLKKZ-VIFPVBQESA-N 0 0 211.217 0.290 10 0 BCAERN Cc1nn2c([n-]1)nc(=O)cc2CC(C)C ZINC000129039597 584907496 /nfs/dbraw/zinc/90/74/96/584907496.db2.gz USJKZQBZHQVIDJ-UHFFFAOYSA-N 0 0 206.249 0.925 10 0 BCAERN CC(C)OC(=O)N[C@H](C)C[S@@](C)=O ZINC000127816591 584944288 /nfs/dbraw/zinc/94/42/88/584944288.db2.gz AVJZVQYXKGWYAL-UHLUBPPHSA-N 0 0 207.295 0.888 10 0 BCAERN COP(=O)(CC(=O)c1cn(C)nn1)OC ZINC000379891829 584945481 /nfs/dbraw/zinc/94/54/81/584945481.db2.gz FMCLWJDIWZDVMB-UHFFFAOYSA-N 0 0 233.164 0.484 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccc(C)nn1 ZINC000260974791 585024375 /nfs/dbraw/zinc/02/43/75/585024375.db2.gz OSPUULSLZWOWKS-UHFFFAOYSA-N 0 0 219.204 0.357 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccnn1C ZINC000260972593 585024453 /nfs/dbraw/zinc/02/44/53/585024453.db2.gz OHBKMSKWFLVQKZ-UHFFFAOYSA-N 0 0 221.220 0.382 10 0 BCAERN COC[C@@H](C)C(=O)OCCN1CCCC1=O ZINC000103552122 585335834 /nfs/dbraw/zinc/33/58/34/585335834.db2.gz CIMDCOYXMBHVLV-SECBINFHSA-N 0 0 229.276 0.435 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC(F)F ZINC000103651732 586266040 /nfs/dbraw/zinc/26/60/40/586266040.db2.gz QCQDEBUZAZZXKZ-UHNVWZDZSA-N 0 0 208.160 0.604 10 0 BCAERN FC(F)Cn1nnc2c1nc[nH]c2=S ZINC000757566067 586305837 /nfs/dbraw/zinc/30/58/37/586305837.db2.gz DPENZLALBXRJMZ-UHFFFAOYSA-N 0 0 217.204 0.775 10 0 BCAERN COCCCn1nnc2c1ncnc2Cl ZINC000757568544 586339480 /nfs/dbraw/zinc/33/94/80/586339480.db2.gz QPQDTCXDECQEDO-UHFFFAOYSA-N 0 0 227.655 0.911 10 0 BCAERN Nc1nc2n(n1)CC[C@@H](C(F)(F)F)C2 ZINC000757129750 586425935 /nfs/dbraw/zinc/42/59/35/586425935.db2.gz JFOONCJGHCRIPO-SCSAIBSYSA-N 0 0 206.171 0.985 10 0 BCAERN C[C@H](O)CCCNC(=S)NCCF ZINC000757134719 586427107 /nfs/dbraw/zinc/42/71/07/586427107.db2.gz YPTQKIDIKMNLML-ZETCQYMHSA-N 0 0 208.302 0.581 10 0 BCAERN C[C@H](CCO)Nc1cnn(CCOCCO)c1 ZINC000757135126 586427235 /nfs/dbraw/zinc/42/72/35/586427235.db2.gz CZCNKJNUHJOHGM-SNVBAGLBSA-N 0 0 243.307 0.075 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC[C@H](C1CC1)O2 ZINC000757151526 586429007 /nfs/dbraw/zinc/42/90/07/586429007.db2.gz QRMAAJHPMSZATK-ZJUUUORDSA-N 0 0 231.317 0.290 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC12CC(CF)(CF)C2 ZINC000757185209 586434157 /nfs/dbraw/zinc/43/41/57/586434157.db2.gz PYYJHSBCQJSZNQ-SSDOTTSWSA-N 0 0 219.231 0.996 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1[nH]nc2ccccc21 ZINC000757187111 586434615 /nfs/dbraw/zinc/43/46/15/586434615.db2.gz CSMFWHXEOOARCO-BDAKNGLRSA-N 0 0 231.255 0.951 10 0 BCAERN Cc1cccnc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757190218 586435401 /nfs/dbraw/zinc/43/54/01/586435401.db2.gz ITCDFZBVAATLML-IUCAKERBSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc(=O)[nH]1 ZINC000757189765 586435562 /nfs/dbraw/zinc/43/55/62/586435562.db2.gz HPOUUHYWXMLHSC-RNFRBKRXSA-N 0 0 208.217 0.175 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc(F)nc1 ZINC000757190277 586435656 /nfs/dbraw/zinc/43/56/56/586435656.db2.gz QPNMEUIULVFSTH-HTQZYQBOSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccncc1F ZINC000757191109 586435680 /nfs/dbraw/zinc/43/56/80/586435680.db2.gz RRQQZPAIQUCPGF-YUMQZZPRSA-N 0 0 210.208 0.608 10 0 BCAERN CCc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])n(C)n1 ZINC000757192799 586436018 /nfs/dbraw/zinc/43/60/18/586436018.db2.gz OBNUXTGLVJFPIY-IUCAKERBSA-N 0 0 223.276 0.370 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000757191877 586436028 /nfs/dbraw/zinc/43/60/28/586436028.db2.gz FWGHEQBAGOQHIW-DJLDLDEBSA-N 0 0 228.292 0.211 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cc[nH]c(=O)c1 ZINC000757194230 586436305 /nfs/dbraw/zinc/43/63/05/586436305.db2.gz WTQVBBVMYHZVAC-HTQZYQBOSA-N 0 0 208.217 0.175 10 0 BCAERN CCCc1nnsc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193914 586436434 /nfs/dbraw/zinc/43/64/34/586436434.db2.gz URZRWDKZHQXJGB-RNFRBKRXSA-N 0 0 241.316 0.878 10 0 BCAERN CC1(C)CC2(C1)CC(=O)O[C@H]2CS(N)(=O)=O ZINC000757215979 586440837 /nfs/dbraw/zinc/44/08/37/586440837.db2.gz FTDBJQHMTPSWPE-ZETCQYMHSA-N 0 0 247.316 0.397 10 0 BCAERN O=C([O-])[C@@H]1CCC[NH2+][C@H]1c1cncnc1 ZINC000757216601 586441124 /nfs/dbraw/zinc/44/11/24/586441124.db2.gz QJKYOQWFPIKLQS-BDAKNGLRSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](c2cncnc2)[NH2+]C1 ZINC000757217712 586441702 /nfs/dbraw/zinc/44/17/02/586441702.db2.gz SCROHSFPVSYUTP-CBAPKCEASA-N 0 0 207.233 0.602 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]CC[C@@H]2C(=O)[O-])cn1 ZINC000757234081 586443139 /nfs/dbraw/zinc/44/31/39/586443139.db2.gz KJVXLOPQBMEWED-UWVGGRQHSA-N 0 0 223.276 0.681 10 0 BCAERN CCCOCCOC(=O)[C@H]1CNC(=O)C1 ZINC000107415156 588362924 /nfs/dbraw/zinc/36/29/24/588362924.db2.gz RFEZFNSLDASKSU-MRVPVSSYSA-N 0 0 215.249 0.092 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCCCCC1 ZINC000110343188 588653269 /nfs/dbraw/zinc/65/32/69/588653269.db2.gz SVJUIJTZLIAASJ-JTQLQIEISA-N 0 0 224.304 0.915 10 0 BCAERN CCOCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000118151042 589155612 /nfs/dbraw/zinc/15/56/12/589155612.db2.gz LVVUMGYOOOSMHJ-MRVPVSSYSA-N 0 0 215.249 0.092 10 0 BCAERN CCS(=O)(=O)CCN1C[C@H](C)O[C@@H](C)C1 ZINC000118390171 589170025 /nfs/dbraw/zinc/17/00/25/589170025.db2.gz AEWKXNGTTDDSLV-UWVGGRQHSA-N 0 0 235.349 0.530 10 0 BCAERN CONC(=O)N[C@H](CC(C)C)C[NH+](C)C ZINC000119065760 589237155 /nfs/dbraw/zinc/23/71/55/589237155.db2.gz XFKPGQXVPWISTK-SECBINFHSA-N 0 0 217.313 0.823 10 0 BCAERN CCN(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]1C ZINC000120011738 589356213 /nfs/dbraw/zinc/35/62/13/589356213.db2.gz OYAQBCJQMZXFMF-BDAKNGLRSA-N 0 0 248.348 0.471 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)N(C)CCS(C)(=O)=O ZINC000120009843 589356525 /nfs/dbraw/zinc/35/65/25/589356525.db2.gz PSHYASCASAEJST-JGVFFNPUSA-N 0 0 234.321 0.081 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)N(C)CCS(C)(=O)=O ZINC000120009511 589356547 /nfs/dbraw/zinc/35/65/47/589356547.db2.gz PSHYASCASAEJST-YUMQZZPRSA-N 0 0 234.321 0.081 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCc1cn[nH]c1 ZINC000120437108 589413401 /nfs/dbraw/zinc/41/34/01/589413401.db2.gz GZRCIHWKRAGKQM-DTWKUNHWSA-N 0 0 238.243 0.305 10 0 BCAERN C[C@H]1CN(CC2OCCO2)C[C@H](C)O1 ZINC000122123878 589556306 /nfs/dbraw/zinc/55/63/06/589556306.db2.gz VKWVHUGHFBGOJB-IUCAKERBSA-N 0 0 201.266 0.469 10 0 BCAERN COCCNC(=S)N1CCS[C@@H](C)C1 ZINC000122471623 589592568 /nfs/dbraw/zinc/59/25/68/589592568.db2.gz VHGXKHSXJQZWRX-QMMMGPOBSA-N 0 0 234.390 0.945 10 0 BCAERN CCN1CCO[C@@H](CNC(=S)NC(C)C)C1 ZINC000123890126 589848892 /nfs/dbraw/zinc/84/88/92/589848892.db2.gz BDPSYQVHTRDMIR-JTQLQIEISA-N 0 0 245.392 0.580 10 0 BCAERN [NH3+][C@H](Cc1ccc(Br)o1)C(=O)[O-] ZINC000019481655 589939073 /nfs/dbraw/zinc/93/90/73/589939073.db2.gz AHFZOTSGNQDYDD-RXMQYKEDSA-N 0 0 234.049 0.997 10 0 BCAERN Cc1nc(COC(=O)[C@@H]2CC[C@@H](C)O2)no1 ZINC000124130229 589949383 /nfs/dbraw/zinc/94/93/83/589949383.db2.gz FWCZLAMUVLMAJM-SVRRBLITSA-N 0 0 226.232 0.989 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@H]1CC[C@H](C)O1 ZINC000124783488 590085277 /nfs/dbraw/zinc/08/52/77/590085277.db2.gz WPQGECPQZRIWFW-DTWKUNHWSA-N 0 0 229.276 0.622 10 0 BCAERN Cc1nccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])n1 ZINC000124949272 590102535 /nfs/dbraw/zinc/10/25/35/590102535.db2.gz ANFGQAPQDSURBH-HTQZYQBOSA-N 0 0 207.233 0.173 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCCCNC(N)=O)O1 ZINC000125093310 590120465 /nfs/dbraw/zinc/12/04/65/590120465.db2.gz VLJBMYUEWOWUSM-SFYZADRCSA-N 0 0 230.264 0.156 10 0 BCAERN COC(=O)N[C@@H](C(=O)OCCF)C(C)C ZINC000125309107 590160968 /nfs/dbraw/zinc/16/09/68/590160968.db2.gz LCQFOOFFYONYSH-SSDOTTSWSA-N 0 0 221.228 0.880 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)OCCF ZINC000125354666 590162357 /nfs/dbraw/zinc/16/23/57/590162357.db2.gz CQRKDEOGVVPPIJ-SSDOTTSWSA-N 0 0 229.207 0.911 10 0 BCAERN C[C@@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000125361652 590162512 /nfs/dbraw/zinc/16/25/12/590162512.db2.gz QIWCOCNBOIMXEF-LLVKDONJSA-N 0 0 228.292 0.285 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCCCC(N)=O)O1 ZINC000125531220 590167934 /nfs/dbraw/zinc/16/79/34/590167934.db2.gz BEEZZMPDTFTMDT-SFYZADRCSA-N 0 0 215.249 0.363 10 0 BCAERN CC(C)OC(=O)NCCS(C)(=O)=O ZINC000127036775 590536701 /nfs/dbraw/zinc/53/67/01/590536701.db2.gz XXQHAWDZQWWIIJ-UHFFFAOYSA-N 0 0 209.267 0.166 10 0 BCAERN CC(C)OC(=O)N[C@@H](C)CS(C)(=O)=O ZINC000127469597 590678212 /nfs/dbraw/zinc/67/82/12/590678212.db2.gz VXMHBUKFUDTORV-ZETCQYMHSA-N 0 0 223.294 0.554 10 0 BCAERN COC[C@@H](C)C(=O)OCCN1CCSCC1 ZINC000127912061 590841119 /nfs/dbraw/zinc/84/11/19/590841119.db2.gz GNSBDBDEPARMBB-SNVBAGLBSA-N 0 0 247.360 0.861 10 0 BCAERN C/C=C\C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000211395849 591164224 /nfs/dbraw/zinc/16/42/24/591164224.db2.gz JQBPYIUAIMUHAD-OTDNITJGSA-N 0 0 224.304 0.496 10 0 BCAERN CC(C)CNC(=S)N1CCO[C@@H](CO)C1 ZINC000129557740 591322643 /nfs/dbraw/zinc/32/26/43/591322643.db2.gz OKIDCAZIZKIIOI-SECBINFHSA-N 0 0 232.349 0.210 10 0 BCAERN CCc1cc(CC)n(C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000132543829 591718412 /nfs/dbraw/zinc/71/84/12/591718412.db2.gz WPKMOLGPJSMKMW-LLVKDONJSA-N 0 0 225.292 0.810 10 0 BCAERN CCc1cc(CC)n(C[C@@H](N)C(=O)OC)n1 ZINC000132542597 591718644 /nfs/dbraw/zinc/71/86/44/591718644.db2.gz BTSCILXJINAMHD-SNVBAGLBSA-N 0 0 225.292 0.508 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)N2CCCCC2)n1 ZINC000133772706 591855412 /nfs/dbraw/zinc/85/54/12/591855412.db2.gz JNIFIYOHHXJTSB-JTQLQIEISA-N 0 0 237.303 0.949 10 0 BCAERN CCCCNC(=O)Cn1ccc([C@@H](C)O)n1 ZINC000133792404 591857631 /nfs/dbraw/zinc/85/76/31/591857631.db2.gz CDVLAILUDUVFOG-SECBINFHSA-N 0 0 225.292 0.853 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)[N-]OCC(F)(F)F ZINC000133823340 591862506 /nfs/dbraw/zinc/86/25/06/591862506.db2.gz PMFWZGPCRQJDOZ-RXMQYKEDSA-N 0 0 214.187 0.724 10 0 BCAERN C[NH2+][C@H](C)C(=O)[N-]OCC(F)(F)F ZINC000134361608 591921864 /nfs/dbraw/zinc/92/18/64/591921864.db2.gz CGTKAIDEFLXHTH-SCSAIBSYSA-N 0 0 200.160 0.204 10 0 BCAERN O=C(NCC1(CO)CCCC1)n1ccnc1 ZINC000135214286 591997273 /nfs/dbraw/zinc/99/72/73/591997273.db2.gz QETXINPFMIGSIP-UHFFFAOYSA-N 0 0 223.276 0.994 10 0 BCAERN Cc1ccncc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000135538214 592017003 /nfs/dbraw/zinc/01/70/03/592017003.db2.gz SGHJRILWMDSZQH-NXEZZACHSA-N 0 0 206.245 0.778 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)N1CCCCC1 ZINC000136404793 592116734 /nfs/dbraw/zinc/11/67/34/592116734.db2.gz SGAHRMMVTDQXIG-SECBINFHSA-N 0 0 225.292 0.461 10 0 BCAERN CCc1nnc(COC(=O)[C@H](C)COC)n1C ZINC000137621523 592206213 /nfs/dbraw/zinc/20/62/13/592206213.db2.gz VABRFXUQWWGMFN-MRVPVSSYSA-N 0 0 241.291 0.703 10 0 BCAERN CONC(=O)[C@H]1CCc2nc(C)[nH]c2C1 ZINC000220616377 592317559 /nfs/dbraw/zinc/31/75/59/592317559.db2.gz NDYQSPDQEBHHNT-ZETCQYMHSA-N 0 0 209.249 0.501 10 0 BCAERN COC(=O)[C@H]1CN(Cc2cn(C)nn2)C[C@H]1C ZINC000300239312 592505199 /nfs/dbraw/zinc/50/51/99/592505199.db2.gz XNSAWQFNLJWSSO-SCZZXKLOSA-N 0 0 238.291 0.056 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC[C@H](C)O ZINC000300389486 592509867 /nfs/dbraw/zinc/50/98/67/592509867.db2.gz VNEXPGUXCJGNQV-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000300620417 592516382 /nfs/dbraw/zinc/51/63/82/592516382.db2.gz XYZZKWQGNHCMLT-DCAQKATOSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@]1(O)CCOC1 ZINC000300693658 592516903 /nfs/dbraw/zinc/51/69/03/592516903.db2.gz MOSGGOJPYIFUED-JBLDHEPKSA-N 0 0 243.303 0.069 10 0 BCAERN COCC[C@@H](CO)NC(=O)N1CCCCC1 ZINC000300939274 592525285 /nfs/dbraw/zinc/52/52/85/592525285.db2.gz VYQQYQPRLOXIBN-JTQLQIEISA-N 0 0 230.308 0.579 10 0 BCAERN COCC[C@H](CO)NC(=O)N1CCCCC1 ZINC000300939275 592525783 /nfs/dbraw/zinc/52/57/83/592525783.db2.gz VYQQYQPRLOXIBN-SNVBAGLBSA-N 0 0 230.308 0.579 10 0 BCAERN COC[C@H](C)C(=O)OC[C@@H]1CCC(=O)N1 ZINC000103552419 592585833 /nfs/dbraw/zinc/58/58/33/592585833.db2.gz SONIFKVMIPAVMZ-YUMQZZPRSA-N 0 0 215.249 0.091 10 0 BCAERN CC[C@H]1CN(C(=O)N2CCOCC2)C[C@@H]1O ZINC000334180103 634455142 /nfs/dbraw/zinc/45/51/42/634455142.db2.gz DIGCJSPWPSORJK-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@H](O)C[C@H]1CCCN1C(=O)N1CCOCC1 ZINC000093467820 634548638 /nfs/dbraw/zinc/54/86/38/634548638.db2.gz KSTOJDZELMKHIY-WDEREUQCSA-N 0 0 242.319 0.674 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCC[C@H](O)C1 ZINC000234128605 635549115 /nfs/dbraw/zinc/54/91/15/635549115.db2.gz OFGLBPAEFOXAGB-HBNTYKKESA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC1(CO)CC1 ZINC000234135280 635549405 /nfs/dbraw/zinc/54/94/05/635549405.db2.gz TYBVXVCFZCNZDP-NXEZZACHSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@]1(C(N)=O)CCN(C(=O)n2ccnc2)C1 ZINC000235737546 635588413 /nfs/dbraw/zinc/58/84/13/635588413.db2.gz GNRAQQUMVJULSA-JTQLQIEISA-N 0 0 222.248 0.049 10 0 BCAERN Nc1ccc(CNC(=O)N2CCOCC2)cn1 ZINC000308379585 631243729 /nfs/dbraw/zinc/24/37/29/631243729.db2.gz DGSGOABVWOEXSD-UHFFFAOYSA-N 0 0 236.275 0.206 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cc(N)ccc1=O ZINC000379837189 631247597 /nfs/dbraw/zinc/24/75/97/631247597.db2.gz CBERGPNKVJWLPC-SECBINFHSA-N 0 0 210.277 0.838 10 0 BCAERN O=C(N[C@@H]1CCC(F)(F)C1)[C@H]1CNC(=O)C1 ZINC000381147010 631262515 /nfs/dbraw/zinc/26/25/15/631262515.db2.gz OAYZJAQHEXURKK-RNFRBKRXSA-N 0 0 232.230 0.427 10 0 BCAERN O=C(N[C@H]1CCC(F)(F)C1)[C@@H]1CNC(=O)C1 ZINC000381147008 631263904 /nfs/dbraw/zinc/26/39/04/631263904.db2.gz OAYZJAQHEXURKK-BQBZGAKWSA-N 0 0 232.230 0.427 10 0 BCAERN CS/C=C\C(=O)O[C@H]1CNC(=O)C1 ZINC000308313587 631278311 /nfs/dbraw/zinc/27/83/11/631278311.db2.gz UOOGKUAXQJHAQE-VROIDLATSA-N 0 0 201.247 0.295 10 0 BCAERN CC(C)(F)C(=O)N1CC[C@H](CCO)C1 ZINC000308466568 631356267 /nfs/dbraw/zinc/35/62/67/631356267.db2.gz HKZHCBAQZYDFNJ-MRVPVSSYSA-N 0 0 203.257 0.965 10 0 BCAERN O=C(O[C@@H]1CCS(=O)(=O)C1)[C@H]1C[C@H]1C1CC1 ZINC000176119543 631529199 /nfs/dbraw/zinc/52/91/99/631529199.db2.gz JXKZMCZJIXQLJH-UTLUCORTSA-N 0 0 244.312 0.763 10 0 BCAERN NC(=O)NCCCOC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000176142542 631540570 /nfs/dbraw/zinc/54/05/70/631540570.db2.gz HNSIUXPGDGVEAS-DTWKUNHWSA-N 0 0 226.276 0.634 10 0 BCAERN O=C(O[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H]1C1CC1 ZINC000176119580 631570311 /nfs/dbraw/zinc/57/03/11/631570311.db2.gz JXKZMCZJIXQLJH-OPRDCNLKSA-N 0 0 244.312 0.763 10 0 BCAERN COC[C@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000247107553 635661068 /nfs/dbraw/zinc/66/10/68/635661068.db2.gz XPVDXUWPKDJTKW-RNJXMRFFSA-N 0 0 216.233 0.374 10 0 BCAERN NC(=O)CCCOC(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176172050 631639213 /nfs/dbraw/zinc/63/92/13/631639213.db2.gz YCTQFTCWEUEFIT-RKDXNWHRSA-N 0 0 211.261 0.841 10 0 BCAERN COCCOc1nc(Cl)ncc1N ZINC000234715910 631669202 /nfs/dbraw/zinc/66/92/02/631669202.db2.gz VKZMYWVSXXTJER-UHFFFAOYSA-N 0 0 203.629 0.737 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cnn(C)c(=O)c1Cl ZINC000309029525 631804761 /nfs/dbraw/zinc/80/47/61/631804761.db2.gz CTCINEMSIDPONU-PHDIDXHHSA-N 0 0 231.683 0.615 10 0 BCAERN CS(=O)(=O)c1ccc([C@H]2CC(=O)N2)cc1 ZINC000044257231 631814144 /nfs/dbraw/zinc/81/41/44/631814144.db2.gz MGFQEUAAHPGAIB-SECBINFHSA-N 0 0 225.269 0.651 10 0 BCAERN C[C@@H](Nc1nccc(N(C)C)n1)[C@H](C)O ZINC000309052725 631826945 /nfs/dbraw/zinc/82/69/45/631826945.db2.gz RVJOVDCATJVQIH-SFYZADRCSA-N 0 0 210.281 0.724 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc(F)cn1 ZINC000224733310 631910077 /nfs/dbraw/zinc/91/00/77/631910077.db2.gz BJKILYQZXRGAMP-HTQZYQBOSA-N 0 0 210.208 0.608 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)NC1CCCC1 ZINC000307059186 631964709 /nfs/dbraw/zinc/96/47/09/631964709.db2.gz BUOBVYWIFNSGHI-JGVFFNPUSA-N 0 0 200.282 0.998 10 0 BCAERN COCCNC(=O)c1cnc2nsnc2c1 ZINC000222605316 635732406 /nfs/dbraw/zinc/73/24/06/635732406.db2.gz XAQSLKGGYVNTRN-UHFFFAOYSA-N 0 0 238.272 0.463 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000108279899 635766210 /nfs/dbraw/zinc/76/62/10/635766210.db2.gz OQCUTKGIOVEPJX-SNVBAGLBSA-N 0 0 236.275 0.452 10 0 BCAERN C[C@@]1(O)CCCN(C(=O)n2ccnc2)C1 ZINC000161735730 632397352 /nfs/dbraw/zinc/39/73/52/632397352.db2.gz UERQNNPBRDBGMV-SNVBAGLBSA-N 0 0 209.249 0.698 10 0 BCAERN C[C@@H](NC(=O)n1ccnc1)C(=O)NC(C)(C)C ZINC000227991589 632452188 /nfs/dbraw/zinc/45/21/88/632452188.db2.gz TWTOKKPMMVXUBX-MRVPVSSYSA-N 0 0 238.291 0.744 10 0 BCAERN CCOCCC(=O)C(C)=C(O)C(=O)OC ZINC000168398028 632464372 /nfs/dbraw/zinc/46/43/72/632464372.db2.gz PGNMNDBVNDKILD-SSDOTTSWSA-N 0 0 216.233 0.360 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000235268400 632599548 /nfs/dbraw/zinc/59/95/48/632599548.db2.gz JKIIREQDDIILMF-BBBLOLIVSA-N 0 0 242.319 0.731 10 0 BCAERN Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1C[C@@H]1C ZINC000052298331 632824286 /nfs/dbraw/zinc/82/42/86/632824286.db2.gz YQPJOTOPHRCZRM-XNCJUZBTSA-N 0 0 229.305 0.713 10 0 BCAERN Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1C[C@H]1C ZINC000052298336 632824550 /nfs/dbraw/zinc/82/45/50/632824550.db2.gz YQPJOTOPHRCZRM-XRGYYRRGSA-N 0 0 229.305 0.713 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)Nc1cn[nH]n1 ZINC000935596187 632849144 /nfs/dbraw/zinc/84/91/44/632849144.db2.gz ADYZRHLARPPONM-RNFRBKRXSA-N 0 0 210.237 0.558 10 0 BCAERN O=C(Cc1ccsc1)N1CCOC[C@H]1CO ZINC000159142777 632951084 /nfs/dbraw/zinc/95/10/84/632951084.db2.gz NLHZSZHQBTWLBB-SNVBAGLBSA-N 0 0 241.312 0.510 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccc(N)cc1 ZINC000309432945 633066252 /nfs/dbraw/zinc/06/62/52/633066252.db2.gz ZODLBETTXGCSCR-HTQZYQBOSA-N 0 0 244.316 0.316 10 0 BCAERN COC(=O)c1cnc(N[C@@H](C)[C@H](C)O)nc1 ZINC000309458121 633090320 /nfs/dbraw/zinc/09/03/20/633090320.db2.gz NCSKGVSPLZLMOJ-BQBZGAKWSA-N 0 0 225.248 0.444 10 0 BCAERN CCONC(=O)N[C@H]1CCCC[C@H]1CO ZINC000166448202 633113488 /nfs/dbraw/zinc/11/34/88/633113488.db2.gz JYVXWIVKLBBECR-IUCAKERBSA-N 0 0 216.281 0.788 10 0 BCAERN CCONC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000166448104 633113838 /nfs/dbraw/zinc/11/38/38/633113838.db2.gz JYVXWIVKLBBECR-DTWKUNHWSA-N 0 0 216.281 0.788 10 0 BCAERN C[C@@H](C[C@@H](O)c1cn[nH]c1)CS(C)(=O)=O ZINC000705782961 633128647 /nfs/dbraw/zinc/12/86/47/633128647.db2.gz LBBRWKDHJOXIIF-IONNQARKSA-N 0 0 232.305 0.514 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCO[C@H](CO)C1 ZINC000167909113 633136096 /nfs/dbraw/zinc/13/60/96/633136096.db2.gz SSGZFKQDXHTAEQ-VIFPVBQESA-N 0 0 240.234 0.054 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N1CCOC[C@H]1CO ZINC000168555460 633144888 /nfs/dbraw/zinc/14/48/88/633144888.db2.gz KCPUNGQRWGZQJX-MNOVXSKESA-N 0 0 243.303 0.165 10 0 BCAERN CCC1(C)CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000062957865 633158936 /nfs/dbraw/zinc/15/89/36/633158936.db2.gz MWKITXGZYOVNDY-SECBINFHSA-N 0 0 241.335 0.228 10 0 BCAERN Cc1nc(C[C@H]([NH3+])C(=O)[O-])c(C)s1 ZINC000082383229 635911522 /nfs/dbraw/zinc/91/15/22/635911522.db2.gz AGCNFULUCFGILH-LURJTMIESA-N 0 0 200.263 0.714 10 0 BCAERN C[C@H](C(N)=O)N(C)C[C@H]1CC1(Cl)Cl ZINC000308227011 633216923 /nfs/dbraw/zinc/21/69/23/633216923.db2.gz FDKFVHRZOOJEIZ-PHDIDXHHSA-N 0 0 225.119 0.986 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000336649699 635936409 /nfs/dbraw/zinc/93/64/09/635936409.db2.gz HLJRBKBCBUGVBY-JGVFFNPUSA-N 0 0 209.311 0.331 10 0 BCAERN OC[C@@H]1COCCN1Cc1csc(Cl)n1 ZINC000306317642 635963127 /nfs/dbraw/zinc/96/31/27/635963127.db2.gz SOXDQZGYNJIEGA-MRVPVSSYSA-N 0 0 248.735 0.990 10 0 BCAERN CC(F)(F)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000307105032 635982792 /nfs/dbraw/zinc/98/27/92/635982792.db2.gz BPEGVVQIXFMYEX-BQBZGAKWSA-N 0 0 207.220 0.919 10 0 BCAERN CC(C)(CO)NCc1noc(C2CC2)n1 ZINC000067486008 636139360 /nfs/dbraw/zinc/13/93/60/636139360.db2.gz PQIRLWJNUJSOBA-UHFFFAOYSA-N 0 0 211.265 0.808 10 0 BCAERN C[C@@H](C(=O)N1CCOC[C@H]1CO)C(C)(F)F ZINC000328444926 633765152 /nfs/dbraw/zinc/76/51/52/633765152.db2.gz BPKOKKANJDEUQP-JGVFFNPUSA-N 0 0 237.246 0.497 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OC2CCN(C=O)CC2)O1 ZINC000181940146 633931148 /nfs/dbraw/zinc/93/11/48/633931148.db2.gz MZTUVCANGGMBDR-ONGXEEELSA-N 0 0 241.287 0.718 10 0 BCAERN COC[C@@H](C)C(=O)NCCCCCCO ZINC000182235837 633940829 /nfs/dbraw/zinc/94/08/29/633940829.db2.gz ZHGGYJOKPRMKMS-SNVBAGLBSA-N 0 0 217.309 0.938 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)n1ccnc1 ZINC000228450826 633991543 /nfs/dbraw/zinc/99/15/43/633991543.db2.gz GDXMUIXGCUPWLW-JGVFFNPUSA-N 0 0 229.305 0.553 10 0 BCAERN Cc1nnc2cc(NCC[C@@H](C)O)ncn12 ZINC000309899551 634040396 /nfs/dbraw/zinc/04/03/96/634040396.db2.gz HBFDOLBLTDHVKU-SSDOTTSWSA-N 0 0 221.264 0.616 10 0 BCAERN CC[C@H](Nc1ncnc2c1CCC2)C(N)=O ZINC000310027318 634089503 /nfs/dbraw/zinc/08/95/03/634089503.db2.gz PYTXJTNVAAOKCA-QMMMGPOBSA-N 0 0 220.276 0.641 10 0 BCAERN CCOCCONC(=O)N[C@H]1C[C@H]1C ZINC000187785489 634119011 /nfs/dbraw/zinc/11/90/11/634119011.db2.gz XVADZRWIZVIXIC-SFYZADRCSA-N 0 0 202.254 0.662 10 0 BCAERN COC[C@@H](C)C(=O)NOC[C@H]1CCOC1 ZINC000189253219 634175604 /nfs/dbraw/zinc/17/56/04/634175604.db2.gz PBXYZSZXODTCFI-BDAKNGLRSA-N 0 0 217.265 0.353 10 0 BCAERN CCOC[C@H](C)OC(=O)CNC(C)=O ZINC000190776690 634193715 /nfs/dbraw/zinc/19/37/15/634193715.db2.gz JNPNLVXGLPUFKV-ZETCQYMHSA-N 0 0 203.238 0.091 10 0 BCAERN CCOC[C@H](C)OC(=O)CCc1nnc[nH]1 ZINC000190789243 634195673 /nfs/dbraw/zinc/19/56/73/634195673.db2.gz VEHVRCQCYZIPIH-QMMMGPOBSA-N 0 0 227.264 0.706 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C(=O)[O-])C[C@@H]1[NH+](C)C ZINC000123556155 634244164 /nfs/dbraw/zinc/24/41/64/634244164.db2.gz WELSJWAFAOFEDJ-JXUBOQSCSA-N 0 0 240.303 0.116 10 0 BCAERN Nc1ncn(CCCOC(F)(F)F)n1 ZINC000398214423 634306671 /nfs/dbraw/zinc/30/66/71/634306671.db2.gz KQGLAFKQCHIUQW-UHFFFAOYSA-N 0 0 210.159 0.617 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H](C)[C@H](C)O ZINC000336649700 635201433 /nfs/dbraw/zinc/20/14/33/635201433.db2.gz HLJRBKBCBUGVBY-SFYZADRCSA-N 0 0 209.311 0.331 10 0 BCAERN C[N@@H+]1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1(C)C ZINC000250791952 635701331 /nfs/dbraw/zinc/70/13/31/635701331.db2.gz JONHGJOKGVYOFG-DTWKUNHWSA-N 0 0 240.303 0.260 10 0 BCAERN O=C(OC1CCCC1)N1CCOC[C@H]1CO ZINC000304651455 635945120 /nfs/dbraw/zinc/94/51/20/635945120.db2.gz YLFGOTWVOFYTGL-SECBINFHSA-N 0 0 229.276 0.759 10 0 BCAERN Cc1c(N)n[nH]c1[C@H]1CCCCS1(=O)=O ZINC000167745376 636719645 /nfs/dbraw/zinc/71/96/45/636719645.db2.gz XIXKCPYARZUYIG-SSDOTTSWSA-N 0 0 229.305 0.940 10 0 BCAERN C[C@H]1CC(NC(=O)[C@H](N)CC(N)=O)C[C@H](C)C1 ZINC000084978167 636874588 /nfs/dbraw/zinc/87/45/88/636874588.db2.gz GTVVQECNNJTAME-NQMVMOMDSA-N 0 0 241.335 0.130 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1cccs1 ZINC000344874016 636997135 /nfs/dbraw/zinc/99/71/35/636997135.db2.gz BMIQRSIRXRCLSI-NKWVEPMBSA-N 0 0 235.330 0.796 10 0 BCAERN Cc1cc(CS(=O)(=O)N[C@H](C)[C@@H](C)O)no1 ZINC000344885250 636996661 /nfs/dbraw/zinc/99/66/61/636996661.db2.gz OMELAENNUSYQIF-HTQZYQBOSA-N 0 0 248.304 0.172 10 0 BCAERN C[C@@H](NS(=O)(=O)c1cccs1)[C@H](C)O ZINC000344874018 636996773 /nfs/dbraw/zinc/99/67/73/636996773.db2.gz BMIQRSIRXRCLSI-RQJHMYQMSA-N 0 0 235.330 0.796 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CCC1CC1 ZINC000344895206 636999048 /nfs/dbraw/zinc/99/90/48/636999048.db2.gz DDVMQQBTOYMYQK-YUMQZZPRSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](NC(=O)CCOCC(F)F)[C@H](C)O ZINC000346359223 637089420 /nfs/dbraw/zinc/08/94/20/637089420.db2.gz AKUGAXUDRABHEG-RQJHMYQMSA-N 0 0 225.235 0.544 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@H](C)O)cn1 ZINC000346375212 637091627 /nfs/dbraw/zinc/09/16/27/637091627.db2.gz AYKSBCXAXJKSQO-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc2n[nH]nc2c1 ZINC000346370956 637092756 /nfs/dbraw/zinc/09/27/56/637092756.db2.gz GIMWBUCGVICPGH-RNFRBKRXSA-N 0 0 234.259 0.457 10 0 BCAERN COCc1cc(C(=O)N[C@H](C)[C@@H](C)O)no1 ZINC000346390610 637097803 /nfs/dbraw/zinc/09/78/03/637097803.db2.gz UDYINCVRLQKNHM-RNFRBKRXSA-N 0 0 228.248 0.320 10 0 BCAERN C[C@@H](NC(=O)c1ccc(F)cn1)[C@H](C)O ZINC000346399884 637103737 /nfs/dbraw/zinc/10/37/37/637103737.db2.gz ZCTPLBAEQQBVRU-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1cn2ccccc2n1 ZINC000346403210 637107532 /nfs/dbraw/zinc/10/75/32/637107532.db2.gz KKQJTGUHOJZTHE-VHSXEESVSA-N 0 0 247.298 0.762 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cccc(C(N)=O)c1 ZINC000346412767 637110117 /nfs/dbraw/zinc/11/01/17/637110117.db2.gz QVNALLDOPZBQEN-YUMQZZPRSA-N 0 0 236.271 0.285 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)N[C@@H](C)[C@@H](C)O)c1 ZINC000346405709 637110151 /nfs/dbraw/zinc/11/01/51/637110151.db2.gz YIEZTBSVPRMNRW-NKWVEPMBSA-N 0 0 224.260 0.716 10 0 BCAERN Cc1nc(C)c(C(=O)N[C@@H](C)[C@@H](C)O)o1 ZINC000346413519 637110257 /nfs/dbraw/zinc/11/02/57/637110257.db2.gz QYOCBEVEOHQHAR-CAHLUQPWSA-N 0 0 212.249 0.791 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cn1cnc2ccccc21 ZINC000346437949 637137893 /nfs/dbraw/zinc/13/78/93/637137893.db2.gz XMUOBEWZHVMCKT-VHSXEESVSA-N 0 0 247.298 0.922 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1ccccc1O ZINC000346446894 637142434 /nfs/dbraw/zinc/14/24/34/637142434.db2.gz HXAJDJBCDLKLCL-RKDXNWHRSA-N 0 0 223.272 0.820 10 0 BCAERN Cc1ccncc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346465056 637143638 /nfs/dbraw/zinc/14/36/38/637143638.db2.gz OISLGMRFLNJLHZ-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1cncc(C(=O)N[C@H](C)[C@H](C)O)c1 ZINC000346456547 637144276 /nfs/dbraw/zinc/14/42/76/637144276.db2.gz LQPMUDHUTJPCHK-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN COc1ccc(O)c(C(=O)N[C@H](C)[C@H](C)O)c1 ZINC000346543057 637165270 /nfs/dbraw/zinc/16/52/70/637165270.db2.gz ZNTWESVKWNCTIC-SFYZADRCSA-N 0 0 239.271 0.900 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346540584 637167358 /nfs/dbraw/zinc/16/73/58/637167358.db2.gz YTRRADDFMDRRGU-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN CCc1nc[nH]c1C(=O)N1CC(n2cccn2)C1 ZINC000906536962 638203893 /nfs/dbraw/zinc/20/38/93/638203893.db2.gz SGDKTLATOLDNOF-UHFFFAOYSA-N 0 0 245.286 0.866 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000907030762 638290986 /nfs/dbraw/zinc/29/09/86/638290986.db2.gz BLOFSBKCXGRITF-DTWKUNHWSA-N 0 0 229.276 0.217 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000908001317 638543686 /nfs/dbraw/zinc/54/36/86/638543686.db2.gz CVFBFGMHNPIUTC-JXUBOQSCSA-N 0 0 242.319 0.177 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909149796 639162359 /nfs/dbraw/zinc/16/23/59/639162359.db2.gz RBHNWVWXLTVVMY-JFGNBEQYSA-N 0 0 235.287 0.640 10 0 BCAERN C[C@H](O)[C@H](O)CN1CCCC[C@H]1c1nc[nH]n1 ZINC000930601021 639816679 /nfs/dbraw/zinc/81/66/79/639816679.db2.gz QAXUUSBCQVTARZ-LPEHRKFASA-N 0 0 240.307 0.073 10 0 BCAERN Cc1nnc(COC(=O)[C@H]2CC[C@H](C)O2)n1C ZINC000150838346 640161879 /nfs/dbraw/zinc/16/18/79/640161879.db2.gz WJIUPPAHNCHZSL-IONNQARKSA-N 0 0 239.275 0.734 10 0 BCAERN COC(=O)[C@H](N)Cc1nc(C)cs1 ZINC000044330783 640203861 /nfs/dbraw/zinc/20/38/61/640203861.db2.gz GYOWRNPIYHJHPZ-ZCFIWIBFSA-N 0 0 200.263 0.494 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cccc(F)n1 ZINC000307600942 711485583 /nfs/dbraw/zinc/48/55/83/711485583.db2.gz ROOUBCALXWFOTO-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN COC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000151106426 640303810 /nfs/dbraw/zinc/30/38/10/640303810.db2.gz NVBHNEKKCYQVMY-RKDXNWHRSA-N 0 0 244.291 0.010 10 0 BCAERN CC[C@@H](C)c1noc([C@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000163752420 640416572 /nfs/dbraw/zinc/41/65/72/640416572.db2.gz XAPSTDLZXIVVRA-BWZBUEFSSA-N 0 0 211.265 0.978 10 0 BCAERN Nc1ccc(C(=O)NC[C@H]2CCC[C@@H]2O)nc1 ZINC000156900596 640515602 /nfs/dbraw/zinc/51/56/02/640515602.db2.gz CGJZOEUADIEBOR-KCJUWKMLSA-N 0 0 235.287 0.555 10 0 BCAERN O=C(c1ccc(-n2cnnc2)nc1)N1CCCC1 ZINC000223057702 640526965 /nfs/dbraw/zinc/52/69/65/640526965.db2.gz VJBUFHHMILYOCW-UHFFFAOYSA-N 0 0 243.270 0.898 10 0 BCAERN C[C@@H](Nc1cc(=O)[nH]cn1)[C@H]1CCCO1 ZINC000165192835 640544538 /nfs/dbraw/zinc/54/45/38/640544538.db2.gz STKFGZOSVJMTRG-HTQZYQBOSA-N 0 0 209.249 0.749 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1nc(C)cc1C ZINC000045433620 640556355 /nfs/dbraw/zinc/55/63/55/640556355.db2.gz UFSSCJAMHVVZKN-NSHDSACASA-N 0 0 225.292 0.780 10 0 BCAERN Cc1cc(C)n(C[C@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000045433525 640557321 /nfs/dbraw/zinc/55/73/21/640557321.db2.gz VZWVRCGQANCTCT-JTQLQIEISA-N 0 0 223.276 0.705 10 0 BCAERN CCN[C@H](Cn1nc(C)cc1C)C(=O)OC ZINC000045433567 640557507 /nfs/dbraw/zinc/55/75/07/640557507.db2.gz CDQDCMQYOHXXHB-SNVBAGLBSA-N 0 0 225.292 0.651 10 0 BCAERN CCCN[C@@H](Cn1ccnc1C)C(=O)OC ZINC000045432833 640558217 /nfs/dbraw/zinc/55/82/17/640558217.db2.gz QDNHUVVBIOEZFF-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@](C)(Cn1cc(C)cn1)NC ZINC000045436374 640559454 /nfs/dbraw/zinc/55/94/54/640559454.db2.gz XTCFCRFEUFEWSW-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CCc1c(C)nn(C[C@@](C)([NH3+])C(=O)[O-])c1C ZINC000045459013 640563587 /nfs/dbraw/zinc/56/35/87/640563587.db2.gz DUSSWNKYWOVQMB-LLVKDONJSA-N 0 0 225.292 0.864 10 0 BCAERN CCc1c(C)nn(C[C@H]([NH2+]C)C(=O)[O-])c1C ZINC000045459020 640564400 /nfs/dbraw/zinc/56/44/00/640564400.db2.gz YAOXAIXCMQQYQY-JTQLQIEISA-N 0 0 225.292 0.735 10 0 BCAERN C[C@]([NH3+])(Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000045459937 640564669 /nfs/dbraw/zinc/56/46/69/640564669.db2.gz DIEAPJBOESVKOP-ZETCQYMHSA-N 0 0 237.181 0.704 10 0 BCAERN Cc1nc(C)n(C[C@@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000045459526 640564729 /nfs/dbraw/zinc/56/47/29/640564729.db2.gz YVMQPJXKWUXXCV-SECBINFHSA-N 0 0 224.264 0.100 10 0 BCAERN COC(=O)[C@](C)(N)Cn1nc(C)c(C)c1C ZINC000045458906 640564891 /nfs/dbraw/zinc/56/48/91/640564891.db2.gz CSMYUGNCHHVTIA-LLVKDONJSA-N 0 0 225.292 0.699 10 0 BCAERN CCc1nccn1C[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000045460449 640566725 /nfs/dbraw/zinc/56/67/25/640566725.db2.gz OYWSSZIAIRNDPC-VIFPVBQESA-N 0 0 223.276 0.651 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2cc(=O)[nH]cn2)C1 ZINC000165671729 640588824 /nfs/dbraw/zinc/58/88/24/640588824.db2.gz PHAQPDLUFPBRMT-SECBINFHSA-N 0 0 221.260 0.575 10 0 BCAERN C[C@H]1Nc2ncnc(Nc3ccon3)c2NC1=O ZINC000223981402 640593210 /nfs/dbraw/zinc/59/32/10/640593210.db2.gz MAZFWVOVMLLDGC-RXMQYKEDSA-N 0 0 246.230 0.961 10 0 BCAERN Nc1cccc2ccn(C[C@H](O)CO)c21 ZINC000166799154 640678602 /nfs/dbraw/zinc/67/86/02/640678602.db2.gz KNKMZAUNKPUREP-VIFPVBQESA-N 0 0 206.245 0.577 10 0 BCAERN Nc1ccc(C2(C(=O)[O-])CC[NH2+]CC2)cc1 ZINC000168147434 640786330 /nfs/dbraw/zinc/78/63/30/640786330.db2.gz HFCALBWQDINFKP-UHFFFAOYSA-N 0 0 220.272 0.975 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)C(F)(F)F ZINC000168397595 640803820 /nfs/dbraw/zinc/80/38/20/640803820.db2.gz QPCCQLXTRCSXNO-VKHMYHEASA-N 0 0 212.123 0.496 10 0 BCAERN Cc1noc(C)c1C(=O)N1CCOC[C@H]1CO ZINC000168444060 640807473 /nfs/dbraw/zinc/80/74/73/640807473.db2.gz DNGNHVHUFSOXCS-SECBINFHSA-N 0 0 240.259 0.125 10 0 BCAERN O=C(c1ccc(F)cn1)N1CCOC[C@H]1CO ZINC000168554967 640811081 /nfs/dbraw/zinc/81/10/81/640811081.db2.gz HKWVYSNCOYPDLA-SECBINFHSA-N 0 0 240.234 0.054 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N1CCOC[C@@H]1CO ZINC000168555265 640811522 /nfs/dbraw/zinc/81/15/22/640811522.db2.gz KCPUNGQRWGZQJX-QWRGUYRKSA-N 0 0 243.303 0.165 10 0 BCAERN Cc1cc(C(=O)N[C@H](C(N)=O)C(C)C)ccc1N ZINC000227208335 640821158 /nfs/dbraw/zinc/82/11/58/640821158.db2.gz RAALWLBVAWTQKX-NSHDSACASA-N 0 0 249.314 0.817 10 0 BCAERN CCCCOC[C@H](O)Cn1cc([C@@H](C)O)nn1 ZINC000227913736 640853215 /nfs/dbraw/zinc/85/32/15/640853215.db2.gz RHVGREUPDQOTBR-NXEZZACHSA-N 0 0 243.307 0.509 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H]1C ZINC000228299642 640868424 /nfs/dbraw/zinc/86/84/24/640868424.db2.gz OZKGJBREQRYPED-LPEHRKFASA-N 0 0 241.287 0.290 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(F)(F)CO ZINC000228563912 640881837 /nfs/dbraw/zinc/88/18/37/640881837.db2.gz WKVGBOQBBFUGJI-YUMQZZPRSA-N 0 0 237.246 0.545 10 0 BCAERN CCOc1n[nH]c(NC(=O)[C@@H]2OCC[C@@H]2C)n1 ZINC000228781234 640895509 /nfs/dbraw/zinc/89/55/09/640895509.db2.gz ITMMTCMJXBFOQM-NKWVEPMBSA-N 0 0 240.263 0.567 10 0 BCAERN c1nc(-c2noc([C@H]3COCCN3)n2)cs1 ZINC000087588765 640934608 /nfs/dbraw/zinc/93/46/08/640934608.db2.gz RTYKUNLTLNLMPB-ZCFIWIBFSA-N 0 0 238.272 0.854 10 0 BCAERN O=Cc1cnc(N2C[C@@H](F)[C@H](F)C2)nc1 ZINC000675063558 640955724 /nfs/dbraw/zinc/95/57/24/640955724.db2.gz ICKZSVCRORVYDP-HTQZYQBOSA-N 0 0 213.187 0.785 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000310136677 640959054 /nfs/dbraw/zinc/95/90/54/640959054.db2.gz JFNYMLSLEFLXRU-VHSXEESVSA-N 0 0 237.303 0.999 10 0 BCAERN C[C@@H](O)C1CN(c2ccc(C=O)nc2)C1 ZINC000675064573 640963628 /nfs/dbraw/zinc/96/36/28/640963628.db2.gz NYCGEGYRDIFOGI-MRVPVSSYSA-N 0 0 206.245 0.711 10 0 BCAERN COCCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171485746 640981103 /nfs/dbraw/zinc/98/11/03/640981103.db2.gz OITAYTXUHOJYDS-MRVPVSSYSA-N 0 0 215.249 0.092 10 0 BCAERN O=C(OCC1CCCC1)[C@@H]1CNC(=O)C1 ZINC000171487201 640981132 /nfs/dbraw/zinc/98/11/32/640981132.db2.gz ALZOCGOGPRYKMM-VIFPVBQESA-N 0 0 211.261 0.856 10 0 BCAERN COC[C@H](C)C(=O)NCCCN1CCOC1=O ZINC000171542720 640989173 /nfs/dbraw/zinc/98/91/73/640989173.db2.gz UGVQNJPODZACLU-VIFPVBQESA-N 0 0 244.291 0.227 10 0 BCAERN NC(=O)c1ccn(-c2ccc(C=O)cn2)n1 ZINC000087718063 640990125 /nfs/dbraw/zinc/99/01/25/640990125.db2.gz OLKKLUHYTUEPRF-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN CC(C)c1nccn1CC[C@@H]([NH3+])C(=O)[O-] ZINC000062534368 641057561 /nfs/dbraw/zinc/05/75/61/641057561.db2.gz LTHUNRJRDZQPNP-MRVPVSSYSA-N 0 0 211.265 0.809 10 0 BCAERN CCC[NH2+][C@@H](CCn1cccn1)C(=O)[O-] ZINC000062535534 641058039 /nfs/dbraw/zinc/05/80/39/641058039.db2.gz NHVNNNPWVBSPQA-VIFPVBQESA-N 0 0 211.265 0.726 10 0 BCAERN CCN[C@@H](CCn1ccnc1)C(=O)OC ZINC000062534880 641058168 /nfs/dbraw/zinc/05/81/68/641058168.db2.gz LJEVGURIIKTQPP-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCN(CC)C(=O)[C@@H]1COC(=O)N1C ZINC000062633931 641067007 /nfs/dbraw/zinc/06/70/07/641067007.db2.gz VNNQMZANPLKNEN-ZETCQYMHSA-N 0 0 200.238 0.305 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCc1ccccn1 ZINC000062630402 641067272 /nfs/dbraw/zinc/06/72/72/641067272.db2.gz XHJSCENHIQGFDE-SECBINFHSA-N 0 0 235.243 0.148 10 0 BCAERN COC1CC(NC(=O)CNCC(F)(F)F)C1 ZINC000230658721 641081784 /nfs/dbraw/zinc/08/17/84/641081784.db2.gz OKJLHZZHRMYDOJ-UHFFFAOYSA-N 0 0 240.225 0.432 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H]([NH3+])CC(=O)[O-] ZINC000039094058 641100633 /nfs/dbraw/zinc/10/06/33/641100633.db2.gz LVALTDDPAWXCES-LURJTMIESA-N 0 0 218.253 0.313 10 0 BCAERN C[C@@H](NC(=O)c1c(N)cnn1C)[C@@H]1CCCO1 ZINC000087871780 641109402 /nfs/dbraw/zinc/10/94/02/641109402.db2.gz PTCIHGQECRNJGJ-APPZFPTMSA-N 0 0 238.291 0.300 10 0 BCAERN CC(C)[C@@H](CCO)NC(=O)n1ccnc1 ZINC000231217847 641147579 /nfs/dbraw/zinc/14/75/79/641147579.db2.gz MOKIPYZDVYQWHS-SECBINFHSA-N 0 0 211.265 0.848 10 0 BCAERN OC[C@H]1COCCN1Cc1cnc(Cl)cn1 ZINC000231284783 641153177 /nfs/dbraw/zinc/15/31/77/641153177.db2.gz QLMDANMJYRQYJO-VIFPVBQESA-N 0 0 243.694 0.323 10 0 BCAERN COC(=O)[C@H]1CCCN1Cc1cnc(N)cn1 ZINC000231295804 641158274 /nfs/dbraw/zinc/15/82/74/641158274.db2.gz LLPMODACXGUFLC-SECBINFHSA-N 0 0 236.275 0.196 10 0 BCAERN Cc1nn(C)c(C)c1OC(=O)[C@@H]1CNC(=O)C1 ZINC000173327458 641169530 /nfs/dbraw/zinc/16/95/30/641169530.db2.gz PCUWQFHDDREXBD-QMMMGPOBSA-N 0 0 237.259 0.078 10 0 BCAERN CCCCN(C)C(=O)[C@@H]1COC(=O)N1C ZINC000062634389 641198879 /nfs/dbraw/zinc/19/88/79/641198879.db2.gz DIRPIWZUQVJUPR-QMMMGPOBSA-N 0 0 214.265 0.696 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC(=O)OCC2CC2)O1 ZINC000151572252 641419128 /nfs/dbraw/zinc/41/91/28/641419128.db2.gz USEPGRROZBGGTG-SCZZXKLOSA-N 0 0 241.287 0.623 10 0 BCAERN CC(C)[C@H](C)S(=O)(=O)c1c[nH]nc1N ZINC000232763097 641457679 /nfs/dbraw/zinc/45/76/79/641457679.db2.gz CHKAMKLJUBTLAD-LURJTMIESA-N 0 0 217.294 0.810 10 0 BCAERN COC(=O)NCC(=O)NC[C@H]1CCCC[C@H]1O ZINC000155449253 641569573 /nfs/dbraw/zinc/56/95/73/641569573.db2.gz AEGBXRAYMPRWQR-RKDXNWHRSA-N 0 0 244.291 0.010 10 0 BCAERN Cn1cc(Br)c(C[C@@H]([NH3+])C(=O)[O-])n1 ZINC000044283900 641593648 /nfs/dbraw/zinc/59/36/48/641593648.db2.gz HNPZRKFWNARPTK-RXMQYKEDSA-N 0 0 248.080 0.137 10 0 BCAERN CCCNC(=O)CCNC(=O)n1ccnc1 ZINC000045087637 641610702 /nfs/dbraw/zinc/61/07/02/641610702.db2.gz QUECIIXJVBBWGE-UHFFFAOYSA-N 0 0 224.264 0.357 10 0 BCAERN CSCC[C@@H](C)NC(=O)[C@H]1COCCN1 ZINC000158318629 641631700 /nfs/dbraw/zinc/63/17/00/641631700.db2.gz ANBWQAREOMOBFH-RKDXNWHRSA-N 0 0 232.349 0.233 10 0 BCAERN CSCC[C@@H](C)NC(=O)[C@@H]1COCCN1 ZINC000158318342 641631887 /nfs/dbraw/zinc/63/18/87/641631887.db2.gz ANBWQAREOMOBFH-BDAKNGLRSA-N 0 0 232.349 0.233 10 0 BCAERN CO[C@H](C)CCC(=O)N1CCOC[C@@H]1CO ZINC000159141714 641667899 /nfs/dbraw/zinc/66/78/99/641667899.db2.gz QPCWKFWIEBSJKW-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN CC(C)[C@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159146909 641668505 /nfs/dbraw/zinc/66/85/05/641668505.db2.gz WBCBYGSSGMVKCZ-VHSXEESVSA-N 0 0 215.293 0.498 10 0 BCAERN CC(C)[C@@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159146761 641668585 /nfs/dbraw/zinc/66/85/85/641668585.db2.gz WBCBYGSSGMVKCZ-NXEZZACHSA-N 0 0 215.293 0.498 10 0 BCAERN O=C(C1CC=CC1)N1CCOC[C@H]1CO ZINC000159153251 641668624 /nfs/dbraw/zinc/66/86/24/641668624.db2.gz LKDCKVNRSZRGBY-SNVBAGLBSA-N 0 0 211.261 0.172 10 0 BCAERN O=C(c1ccc(Cl)o1)N1CCOC[C@H]1CO ZINC000159155274 641668738 /nfs/dbraw/zinc/66/87/38/641668738.db2.gz NGHGGGSBMVOYAZ-SSDOTTSWSA-N 0 0 245.662 0.766 10 0 BCAERN CC(C)SCC(=O)N1CCOC[C@@H]1CO ZINC000159179059 641669785 /nfs/dbraw/zinc/66/97/85/641669785.db2.gz PVZYLVBBHFHBLZ-VIFPVBQESA-N 0 0 233.333 0.348 10 0 BCAERN CC(C)SCC(=O)N1CCOC[C@H]1CO ZINC000159179198 641670046 /nfs/dbraw/zinc/67/00/46/641670046.db2.gz PVZYLVBBHFHBLZ-SECBINFHSA-N 0 0 233.333 0.348 10 0 BCAERN CCCCCC(=O)N1CCOC[C@H]1CO ZINC000159166774 641670846 /nfs/dbraw/zinc/67/08/46/641670846.db2.gz UTYHZQMLOPHJEF-SNVBAGLBSA-N 0 0 215.293 0.786 10 0 BCAERN OC[C@@H]1COCCN1Cc1cccc(O)c1 ZINC000159267261 641673886 /nfs/dbraw/zinc/67/38/86/641673886.db2.gz ULMCQNJHHHUKHC-LLVKDONJSA-N 0 0 223.272 0.585 10 0 BCAERN Cc1c(F)ncnc1NC[C@@H]1CC(=O)N(C)C1 ZINC000723371520 711509273 /nfs/dbraw/zinc/50/92/73/711509273.db2.gz VUSXCCAQAAEWQX-QMMMGPOBSA-N 0 0 238.266 0.814 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCC1(C)OCCO1 ZINC000189677322 641817417 /nfs/dbraw/zinc/81/74/17/641817417.db2.gz BOFRSMDLGNCRON-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCC1(C)OCCO1 ZINC000189677342 641817584 /nfs/dbraw/zinc/81/75/84/641817584.db2.gz BOFRSMDLGNCRON-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN CCC(=O)CCN1CCN(C[C@H](O)CC)CC1 ZINC000190253917 641855351 /nfs/dbraw/zinc/85/53/51/641855351.db2.gz RKDQWYKBHQYKFJ-CYBMUJFWSA-N 0 0 242.363 0.744 10 0 BCAERN Cc1nonc1CNC[C@@H](O)C(C)(C)C ZINC000324478593 641876344 /nfs/dbraw/zinc/87/63/44/641876344.db2.gz IITFNINYCZGNBU-SECBINFHSA-N 0 0 213.281 0.875 10 0 BCAERN COCCOC(=O)NC[C@H](O)C(C)(C)C ZINC000324597949 641881836 /nfs/dbraw/zinc/88/18/36/641881836.db2.gz HPGVRPIOJLMLQB-QMMMGPOBSA-N 0 0 219.281 0.766 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000190718842 641883130 /nfs/dbraw/zinc/88/31/30/641883130.db2.gz ZIJCVNZYRIWZCN-HLTSFMKQSA-N 0 0 230.260 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000190778455 641885221 /nfs/dbraw/zinc/88/52/21/641885221.db2.gz ZIJCVNZYRIWZCN-CIUDSAMLSA-N 0 0 230.260 0.764 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NOC[C@@H]1CCOC1 ZINC000190885357 641894090 /nfs/dbraw/zinc/89/40/90/641894090.db2.gz ACVFREAMCIJDOK-HBNTYKKESA-N 0 0 243.303 0.886 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2(C)OCCCO2)O1 ZINC000191148708 641904967 /nfs/dbraw/zinc/90/49/67/641904967.db2.gz VHUFMHXNHKVWOO-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CSC(=O)N2)C[C@@H](C)O1 ZINC000154435223 642076107 /nfs/dbraw/zinc/07/61/07/642076107.db2.gz NKUUTJNPEMUNIN-PRJMDXOYSA-N 0 0 244.316 0.447 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1cnc(N)n1 ZINC000037730136 642434999 /nfs/dbraw/zinc/43/49/99/642434999.db2.gz UOVVNGVNXDYYSB-ZETCQYMHSA-N 0 0 211.269 0.194 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)C(F)(F)F ZINC000174910973 642585436 /nfs/dbraw/zinc/58/54/36/642585436.db2.gz MBFNGEQDSQFPNB-CRCLSJGQSA-N 0 0 225.166 0.617 10 0 BCAERN CCOC(=O)[C@H](C)OC(=O)[C@H](C)COC ZINC000174971452 642645341 /nfs/dbraw/zinc/64/53/41/642645341.db2.gz NQCYVSALGCEVPL-SFYZADRCSA-N 0 0 218.249 0.764 10 0 BCAERN CO[C@H](C)C(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175281692 642668103 /nfs/dbraw/zinc/66/81/03/642668103.db2.gz NBAPKKJMEVLPEO-HLTSFMKQSA-N 0 0 202.250 0.990 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1c[nH]cn1 ZINC000233940905 642713491 /nfs/dbraw/zinc/71/34/91/642713491.db2.gz YWHUSMJHXUOVPL-UWVGGRQHSA-N 0 0 223.276 0.841 10 0 BCAERN COC(=O)[C@@](N)(Cn1cc(Cl)cn1)C1CC1 ZINC000068943213 642812183 /nfs/dbraw/zinc/81/21/83/642812183.db2.gz AYCNOMLAEPEZNY-SNVBAGLBSA-N 0 0 243.694 0.817 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)OCCO2 ZINC000069273055 642844827 /nfs/dbraw/zinc/84/48/27/642844827.db2.gz AQEWMHVQDVFJLS-ZJUUUORDSA-N 0 0 249.266 0.845 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NN=c1cccc[nH]1 ZINC000181230106 642851578 /nfs/dbraw/zinc/85/15/78/642851578.db2.gz UQBFIZRLDLERSN-YUMQZZPRSA-N 0 0 235.243 0.334 10 0 BCAERN Cn1nnnc1N[C@H]1COc2ccccc21 ZINC000069625818 642884283 /nfs/dbraw/zinc/88/42/83/642884283.db2.gz UPXIHDCYJHPGSX-QMMMGPOBSA-N 0 0 217.232 0.756 10 0 BCAERN CCC[C@@H]([NH2+]C[C@H](O)COC(C)C)C(=O)[O-] ZINC000069660789 642892592 /nfs/dbraw/zinc/89/25/92/642892592.db2.gz DDGQPSYPQKXLGO-VHSXEESVSA-N 0 0 233.308 0.615 10 0 BCAERN COC(=O)[C@H](N)Cn1cc(C(F)(F)F)cn1 ZINC000070019381 642955988 /nfs/dbraw/zinc/95/59/88/642955988.db2.gz WFHSPRRYZKLEEO-ZCFIWIBFSA-N 0 0 237.181 0.402 10 0 BCAERN C[C@@]([NH3+])(Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019397 642956705 /nfs/dbraw/zinc/95/67/05/642956705.db2.gz YVVSXTLOFSZDQV-SSDOTTSWSA-N 0 0 237.181 0.704 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NCCCCCCO ZINC000182223997 642978557 /nfs/dbraw/zinc/97/85/57/642978557.db2.gz UVIQEZUHPSMRDN-NXEZZACHSA-N 0 0 243.303 0.464 10 0 BCAERN CN[C@@](C)(CCn1nccc1C)C(=O)OC ZINC000070686790 643058619 /nfs/dbraw/zinc/05/86/19/643058619.db2.gz DPRHONBRKPZFTQ-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@H](Cn1ccc(C)n1)C(=O)OCC ZINC000070686660 643058752 /nfs/dbraw/zinc/05/87/52/643058752.db2.gz RTJCCYPWYXSAAO-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1ccc(C)n1)NC ZINC000070686543 643059372 /nfs/dbraw/zinc/05/93/72/643059372.db2.gz KWMFQXKWZIRRTH-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@@](Cn1nccc1C)(C(=O)[O-])C1CC1 ZINC000070686772 643059439 /nfs/dbraw/zinc/05/94/39/643059439.db2.gz NPPRLJVQNVKNDY-LLVKDONJSA-N 0 0 223.276 0.644 10 0 BCAERN Cc1ccn(CC[C@@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686681 643060006 /nfs/dbraw/zinc/06/00/06/643060006.db2.gz LGNOHPQXZRXDOO-SNVBAGLBSA-N 0 0 223.276 0.787 10 0 BCAERN C[C@H]1C[C@@H](C(=O)NNC(=O)CO)CC(C)(C)C1 ZINC000182753291 643065163 /nfs/dbraw/zinc/06/51/63/643065163.db2.gz ABWKTXGGXCAHAB-DTWKUNHWSA-N 0 0 242.319 0.589 10 0 BCAERN CC(C)OC(=O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000160162501 643075509 /nfs/dbraw/zinc/07/55/09/643075509.db2.gz JISIWKVWTREIFF-WCBMZHEXSA-N 0 0 229.276 0.479 10 0 BCAERN C[C@H](CN1CCOCC1)NC(=O)n1ccnc1 ZINC000049510860 643076994 /nfs/dbraw/zinc/07/69/94/643076994.db2.gz CZOZYRDRRYSYQN-SNVBAGLBSA-N 0 0 238.291 0.162 10 0 BCAERN C[C@H](O)CCCNC(=O)N1CCOCC1 ZINC000227982881 643142530 /nfs/dbraw/zinc/14/25/30/643142530.db2.gz QTJSZBOHYTUJFD-VIFPVBQESA-N 0 0 216.281 0.189 10 0 BCAERN CC(C)OCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000183803846 643169079 /nfs/dbraw/zinc/16/90/79/643169079.db2.gz IQZMRMSZSHUNFZ-SECBINFHSA-N 0 0 229.276 0.481 10 0 BCAERN COC[C@H](c1ccccc1)S(N)(=O)=O ZINC000234717066 643170337 /nfs/dbraw/zinc/17/03/37/643170337.db2.gz ZWSFHLXVIFCAGY-SECBINFHSA-N 0 0 215.274 0.663 10 0 BCAERN C[C@@H](NC(=O)c1nccs1)[C@H](C)O ZINC000306537167 643176434 /nfs/dbraw/zinc/17/64/34/643176434.db2.gz NSLUFHRLCGUAIN-RITPCOANSA-N 0 0 200.263 0.642 10 0 BCAERN Cc1nsc(N(C)[C@H](C)C(N)=O)n1 ZINC000306684611 643216974 /nfs/dbraw/zinc/21/69/74/643216974.db2.gz DEZVRTFKKABBSO-SCSAIBSYSA-N 0 0 200.267 0.157 10 0 BCAERN CC(C)(CC#N)COC(=O)[C@H]1CNC(=O)C1 ZINC000184821074 643243395 /nfs/dbraw/zinc/24/33/95/643243395.db2.gz DUXNMDWTYYRMGE-MRVPVSSYSA-N 0 0 224.260 0.606 10 0 BCAERN CCOCCONC(=O)[C@H](C)COC ZINC000184850498 643244914 /nfs/dbraw/zinc/24/49/14/643244914.db2.gz NWXMFVGKPXDXEX-MRVPVSSYSA-N 0 0 205.254 0.353 10 0 BCAERN C[C@@H](F)CNc1cnn(CCOCCO)c1 ZINC000757136669 643281719 /nfs/dbraw/zinc/28/17/19/643281719.db2.gz ONUIHNBBIGTAHV-SECBINFHSA-N 0 0 231.271 0.662 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC1(CCCC1)CO2 ZINC000757142111 643301463 /nfs/dbraw/zinc/30/14/63/643301463.db2.gz LSOZSMBXZHOEHR-NSHDSACASA-N 0 0 245.344 0.681 10 0 BCAERN CC1(C)CCN[C@]2(CCS(=O)(=O)C2)O1 ZINC000757142231 643303449 /nfs/dbraw/zinc/30/34/49/643303449.db2.gz BNXNKBAGTVZIDH-SECBINFHSA-N 0 0 219.306 0.290 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+][C@H](c2cncnc2)C1 ZINC000082378099 643305332 /nfs/dbraw/zinc/30/53/32/643305332.db2.gz WQDPTMYVSFZVRI-CBAPKCEASA-N 0 0 207.233 0.602 10 0 BCAERN NC(=O)[C@@H]1CCN1CC(=O)c1cccs1 ZINC000757151986 643342773 /nfs/dbraw/zinc/34/27/73/643342773.db2.gz QXGPRZQZBQCISF-ZETCQYMHSA-N 0 0 224.285 0.490 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1csc(Cl)n1 ZINC000757155286 643347091 /nfs/dbraw/zinc/34/70/91/643347091.db2.gz GAPDQFQQMLNSQS-LURJTMIESA-N 0 0 231.708 0.856 10 0 BCAERN Nc1cccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757182974 643357752 /nfs/dbraw/zinc/35/77/52/643357752.db2.gz CWHMQCSXPWBEFD-NXEZZACHSA-N 0 0 206.245 0.656 10 0 BCAERN COC[C@H](C)COC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000185674397 643357968 /nfs/dbraw/zinc/35/79/68/643357968.db2.gz VANSGJNCMVZLCG-XHNCKOQMSA-N 0 0 230.260 0.621 10 0 BCAERN CC(=O)[C@@H]1CCCN(CC(=O)NC(C)C)C1 ZINC000082644597 643359404 /nfs/dbraw/zinc/35/94/04/643359404.db2.gz UXTHIOUFZOKYPQ-LLVKDONJSA-N 0 0 226.320 0.812 10 0 BCAERN CCCNC(=O)CN1CCC[C@@H](C(C)=O)C1 ZINC000082644676 643360271 /nfs/dbraw/zinc/36/02/71/643360271.db2.gz SEMGEXMXSBUODK-LLVKDONJSA-N 0 0 226.320 0.814 10 0 BCAERN CCc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])n(C)n1 ZINC000757192781 643364468 /nfs/dbraw/zinc/36/44/68/643364468.db2.gz OBNUXTGLVJFPIY-BDAKNGLRSA-N 0 0 223.276 0.370 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cncc(F)c1 ZINC000757192640 643365799 /nfs/dbraw/zinc/36/57/99/643365799.db2.gz NDBZMECWIFDARV-DTWKUNHWSA-N 0 0 210.208 0.608 10 0 BCAERN Cc1nn(-c2cnccn2)cc1C(N)=O ZINC000757196339 643366662 /nfs/dbraw/zinc/36/66/62/643366662.db2.gz QODSINRDXJGPQB-UHFFFAOYSA-N 0 0 203.205 0.070 10 0 BCAERN Cn1cc([C@H]2CCC[NH2+][C@H]2C(=O)[O-])cn1 ZINC000757230998 643373701 /nfs/dbraw/zinc/37/37/01/643373701.db2.gz GGSGGXVNWQDKFC-RKDXNWHRSA-N 0 0 209.249 0.340 10 0 BCAERN Cc1cc(COC(=O)[C@@H]2CNC(=O)C2)nc(C)n1 ZINC000185863476 643404418 /nfs/dbraw/zinc/40/44/18/643404418.db2.gz PQKFAIAVLRMIMY-VIFPVBQESA-N 0 0 249.270 0.273 10 0 BCAERN O=C(NOCc1ccccc1)[C@H]1CC[NH2+]C1 ZINC000083116565 643413240 /nfs/dbraw/zinc/41/32/40/643413240.db2.gz OJCKHRZFKMAYCQ-NSHDSACASA-N 0 0 220.272 0.844 10 0 BCAERN CCN1C[C@H](NC(=O)n2ccnc2)CC1=O ZINC000307150253 643415433 /nfs/dbraw/zinc/41/54/33/643415433.db2.gz TWNXYUQDPPRYMW-MRVPVSSYSA-N 0 0 222.248 0.062 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)CC(=O)OC ZINC000234072282 643424799 /nfs/dbraw/zinc/42/47/99/643424799.db2.gz LYMBLUINELJOFV-DTWKUNHWSA-N 0 0 229.276 0.433 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(CC)CCO ZINC000234076009 643426389 /nfs/dbraw/zinc/42/63/89/643426389.db2.gz LAZMGXVJSFNWAH-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@H](C)[C@H]1CCOC1 ZINC000247237722 643427806 /nfs/dbraw/zinc/42/78/06/643427806.db2.gz SPAZFBUQVLRPSG-RGOKHQFPSA-N 0 0 242.271 0.764 10 0 BCAERN CCCOC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000177407434 643437013 /nfs/dbraw/zinc/43/70/13/643437013.db2.gz CJPURHSTIOIMSL-SFYZADRCSA-N 0 0 222.306 0.415 10 0 BCAERN CCC[C@@H]([NH2+]C[C@H](O)COCC)C(=O)[O-] ZINC000068953302 643436202 /nfs/dbraw/zinc/43/62/02/643436202.db2.gz UKYSZALUEFCOBL-DTWKUNHWSA-N 0 0 219.281 0.227 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CC(CO)C1 ZINC000234078129 643451291 /nfs/dbraw/zinc/45/12/91/643451291.db2.gz NZPMUBYWGWCBQJ-VHSXEESVSA-N 0 0 213.277 0.252 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC(C)(C)CO ZINC000234085898 643452561 /nfs/dbraw/zinc/45/25/61/643452561.db2.gz OLHMFEKMGGRXIW-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN CCNC(=S)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000307367474 643455420 /nfs/dbraw/zinc/45/54/20/643455420.db2.gz ORJGMYRCKPPHLB-RNFRBKRXSA-N 0 0 215.322 0.138 10 0 BCAERN CCNC(=S)N[C@H]1CCC(=O)N[C@@H]1C ZINC000307367475 643456756 /nfs/dbraw/zinc/45/67/56/643456756.db2.gz ORJGMYRCKPPHLB-RQJHMYQMSA-N 0 0 215.322 0.138 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC1(C)COC1 ZINC000234088591 643469374 /nfs/dbraw/zinc/46/93/74/643469374.db2.gz QLYIYKITRXQWHN-VHSXEESVSA-N 0 0 227.304 0.954 10 0 BCAERN COC[C@@H](O)CNC(=O)N1CCCCC1 ZINC000079619455 643490506 /nfs/dbraw/zinc/49/05/06/643490506.db2.gz XGWHVJGKMZTNSG-VIFPVBQESA-N 0 0 216.281 0.189 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCC(O)CC1 ZINC000234124941 643497516 /nfs/dbraw/zinc/49/75/16/643497516.db2.gz DOBZZYFFNIDUSR-GHMZBOCLSA-N 0 0 227.304 0.785 10 0 BCAERN CCOC(=O)CN1CCC[C@H](C(C)=O)C1 ZINC000082647204 643519082 /nfs/dbraw/zinc/51/90/82/643519082.db2.gz SQNMDBPHNQAXQC-JTQLQIEISA-N 0 0 213.277 0.851 10 0 BCAERN CCc1c(N)[nH]nc1-c1ccc(=O)[nH]c1 ZINC000234138512 643519128 /nfs/dbraw/zinc/51/91/28/643519128.db2.gz YLOULPXHXFKRKK-UHFFFAOYSA-N 0 0 204.233 0.910 10 0 BCAERN CCCCN(C)S(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000344967937 643551230 /nfs/dbraw/zinc/55/12/30/643551230.db2.gz XZIQEGKRVIBSEU-DTWKUNHWSA-N 0 0 238.353 0.322 10 0 BCAERN C[C@@H](NC(=O)COCC(F)(F)F)[C@H](C)O ZINC000346398684 643559762 /nfs/dbraw/zinc/55/97/62/643559762.db2.gz YXCLKWSJRRYORO-RITPCOANSA-N 0 0 229.198 0.451 10 0 BCAERN COC(=O)c1ccccc1N(C)CCO ZINC000050050891 643581991 /nfs/dbraw/zinc/58/19/91/643581991.db2.gz RXXCRHXXODSYFB-UHFFFAOYSA-N 0 0 209.245 0.902 10 0 BCAERN Cn1nccc1[C@@H]1CCNc2ncnn21 ZINC000236085046 643586488 /nfs/dbraw/zinc/58/64/88/643586488.db2.gz LZMWNCFJXDILPE-QMMMGPOBSA-N 0 0 204.237 0.417 10 0 BCAERN NC(=O)c1nn([C@H]2CCSC2)cc1N ZINC000405274496 643594786 /nfs/dbraw/zinc/59/47/86/643594786.db2.gz QRELHGWNXQLEOR-YFKPBYRVSA-N 0 0 212.278 0.242 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H]1CCC[C@H]1CN2 ZINC000236180523 643608477 /nfs/dbraw/zinc/60/84/77/643608477.db2.gz QSRLJMLCIXOENG-NTSWFWBYSA-N 0 0 207.237 0.144 10 0 BCAERN C[C@@H](NC(=O)c1cncc(Cl)n1)[C@H](C)O ZINC000307726031 643611186 /nfs/dbraw/zinc/61/11/86/643611186.db2.gz CNDLOOSSBVRYEV-RITPCOANSA-N 0 0 229.667 0.629 10 0 BCAERN CC[N@@H+]1CCCN(C(=O)n2ccnc2)CC1 ZINC000307784042 643647987 /nfs/dbraw/zinc/64/79/87/643647987.db2.gz YHVJOYUCALAILJ-UHFFFAOYSA-N 0 0 222.292 0.879 10 0 BCAERN O=C(c1cnsn1)N1CCC[C@@H]1CCCO ZINC000052760389 643650611 /nfs/dbraw/zinc/65/06/11/643650611.db2.gz OOOFZCWVQWOYCF-MRVPVSSYSA-N 0 0 241.316 0.915 10 0 BCAERN Cc1csc2ncc(S(N)(=O)=O)n12 ZINC000196678186 643652786 /nfs/dbraw/zinc/65/27/86/643652786.db2.gz MYGUSCKBWQAMEG-UHFFFAOYSA-N 0 0 217.275 0.352 10 0 BCAERN Nc1nc2n(n1)[C@H]([C@H]1CCOC1)CCN2 ZINC000236400020 643664333 /nfs/dbraw/zinc/66/43/33/643664333.db2.gz CZRJGSNJIWPLQR-BQBZGAKWSA-N 0 0 209.253 0.254 10 0 BCAERN Nc1nc2n(n1)[C@@H]([C@@H]1CCOC1)CCN2 ZINC000236400306 643665043 /nfs/dbraw/zinc/66/50/43/643665043.db2.gz CZRJGSNJIWPLQR-RNFRBKRXSA-N 0 0 209.253 0.254 10 0 BCAERN O=C(CCCCO)NC[C@H](O)C(F)(F)F ZINC000236488035 643681542 /nfs/dbraw/zinc/68/15/42/643681542.db2.gz OHENJYVAUCOLFR-LURJTMIESA-N 0 0 229.198 0.188 10 0 BCAERN CCn1cncc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000085185546 643688503 /nfs/dbraw/zinc/68/85/03/643688503.db2.gz SCDOZZTWCIWQRW-YUMQZZPRSA-N 0 0 209.249 0.291 10 0 BCAERN CCn1cncc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000085185545 643689051 /nfs/dbraw/zinc/68/90/51/643689051.db2.gz SCDOZZTWCIWQRW-SFYZADRCSA-N 0 0 209.249 0.291 10 0 BCAERN Nc1cccc(C(=O)N[C@@H]2CCCNC2=O)c1 ZINC000050397083 643695306 /nfs/dbraw/zinc/69/53/06/643695306.db2.gz JRQWIIKTKCXWSU-SNVBAGLBSA-N 0 0 233.271 0.277 10 0 BCAERN CCN1CCC[C@H]([NH2+][C@@H](C)C(=O)[O-])C1 ZINC000085231226 643695396 /nfs/dbraw/zinc/69/53/96/643695396.db2.gz UJSSYCHRGFBSEN-IUCAKERBSA-N 0 0 200.282 0.533 10 0 BCAERN O=C1NCCC[C@H]1Nc1nccnc1Cl ZINC000050398479 643696325 /nfs/dbraw/zinc/69/63/25/643696325.db2.gz DWAXMTXJGMYUJQ-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCCS1(=O)=O ZINC000192195407 644136042 /nfs/dbraw/zinc/13/60/42/644136042.db2.gz XLLUPBLZNHHRHH-IUCAKERBSA-N 0 0 247.316 0.364 10 0 BCAERN CNC(=O)[C@H](C#N)C(=O)[C@H]1CCCO[C@@H]1C ZINC000192199373 644136305 /nfs/dbraw/zinc/13/63/05/644136305.db2.gz FKUYCEBXFOHZLB-HRDYMLBCSA-N 0 0 224.260 0.256 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)OCCCNC(N)=O ZINC000192233893 644140048 /nfs/dbraw/zinc/14/00/48/644140048.db2.gz AKAUQRRSNXNGID-BDAKNGLRSA-N 0 0 244.291 0.403 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CCC[C@@H](n2cncn2)C1 ZINC000086604679 644154661 /nfs/dbraw/zinc/15/46/61/644154661.db2.gz YGNNRWRYWJWVIU-PSASIEDQSA-N 0 0 224.264 0.436 10 0 BCAERN CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2cncn2)C1 ZINC000086626840 644156721 /nfs/dbraw/zinc/15/67/21/644156721.db2.gz KEWGECZLYSHPAB-PSASIEDQSA-N 0 0 224.264 0.436 10 0 BCAERN C[C@@H](OC(=O)Cc1cnn(C)c1)[C@@H]1CCOC1 ZINC000079177779 644159722 /nfs/dbraw/zinc/15/97/22/644159722.db2.gz NZPVLZAJUYRPIS-MWLCHTKSSA-N 0 0 238.287 0.931 10 0 BCAERN Cc1c(F)cc(N)cc1S(N)(=O)=O ZINC000086900213 644267680 /nfs/dbraw/zinc/26/76/80/644267680.db2.gz KQGAJFXDGYQMEF-UHFFFAOYSA-N 0 0 204.226 0.364 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](c2cncnc2)CC[NH2+]1 ZINC000074182744 644305688 /nfs/dbraw/zinc/30/56/88/644305688.db2.gz DNEYKPFVQVAKMF-CBAPKCEASA-N 0 0 207.233 0.397 10 0 BCAERN COc1ccccc1COC(=O)[C@@H]1CNC(=O)C1 ZINC000194763753 644344406 /nfs/dbraw/zinc/34/44/06/644344406.db2.gz QSUGBPQTAVYXBG-JTQLQIEISA-N 0 0 249.266 0.875 10 0 BCAERN O=C(OC[C@H]1CCCCO1)[C@H]1CNC(=O)C1 ZINC000194764462 644344830 /nfs/dbraw/zinc/34/48/30/644344830.db2.gz HOYKGHPXPXZWDS-RKDXNWHRSA-N 0 0 227.260 0.235 10 0 BCAERN CCCn1ncnc1CNC(C)(C)CO ZINC000083977591 644415195 /nfs/dbraw/zinc/41/51/95/644415195.db2.gz JTVMXUIEQFSIIU-UHFFFAOYSA-N 0 0 212.297 0.549 10 0 BCAERN O=C(c1ccsc1)N1CCOC[C@H]1CO ZINC000085469642 644441730 /nfs/dbraw/zinc/44/17/30/644441730.db2.gz MAWODOKHFIKNFO-SECBINFHSA-N 0 0 227.285 0.581 10 0 BCAERN C[C@@H](O)CCNC(=O)c1csc([C@H](C)N)n1 ZINC000085549222 644443606 /nfs/dbraw/zinc/44/36/06/644443606.db2.gz KMQZNUWYXXWCGH-RQJHMYQMSA-N 0 0 243.332 0.664 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)C1=COCCO1 ZINC000085982125 644454153 /nfs/dbraw/zinc/45/41/53/644454153.db2.gz MEBCFHXTLSELEP-NXEZZACHSA-N 0 0 241.287 0.542 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)CC1CCCC1 ZINC000087196699 644481903 /nfs/dbraw/zinc/48/19/03/644481903.db2.gz LFNPXBHOPAAMFU-UHFFFAOYSA-N 0 0 229.305 0.956 10 0 BCAERN NC(=O)OCc1cn(CCCCCO)nn1 ZINC000685946222 644517931 /nfs/dbraw/zinc/51/79/31/644517931.db2.gz FMEFHMNNQNIAJY-UHFFFAOYSA-N 0 0 228.252 0.450 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@H]1CCCO1 ZINC000245404164 644523192 /nfs/dbraw/zinc/52/31/92/644523192.db2.gz OFPICTBZFDEGAQ-HLTSFMKQSA-N 0 0 228.244 0.518 10 0 BCAERN Cn1cc(/C=C/C(=O)NC[C@@H]2CCC[C@@H]2O)cn1 ZINC000089160381 644536885 /nfs/dbraw/zinc/53/68/85/644536885.db2.gz NDJSSUFPXZVZRS-WTIVYXKASA-N 0 0 249.314 0.711 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@@H](C)OC ZINC000246002057 644558523 /nfs/dbraw/zinc/55/85/23/644558523.db2.gz PBQBMDYFCJEXMC-BWZBUEFSSA-N 0 0 216.233 0.374 10 0 BCAERN O=C([C@H]1CNC(=O)N1)N1CCCCCC1 ZINC000089818965 644566292 /nfs/dbraw/zinc/56/62/92/644566292.db2.gz JSGLUKBYARTPGM-MRVPVSSYSA-N 0 0 211.265 0.070 10 0 BCAERN O=C1OCC[C@@H]1N1CCC[C@@H](n2cncn2)C1 ZINC000247230274 644627819 /nfs/dbraw/zinc/62/78/19/644627819.db2.gz RHYWHRZJRMQYJV-ZJUUUORDSA-N 0 0 236.275 0.231 10 0 BCAERN CN[C@@H](C)c1nc([C@H]2CN3CCN2CC3)no1 ZINC000094506374 644718102 /nfs/dbraw/zinc/71/81/02/644718102.db2.gz JTTYTPORRDQBPU-DTWKUNHWSA-N 0 0 237.307 0.022 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@H]1C ZINC000094818158 644728135 /nfs/dbraw/zinc/72/81/35/644728135.db2.gz MTJIROGRZUGVRR-UTLUCORTSA-N 0 0 241.287 0.433 10 0 BCAERN COCCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094819067 644728435 /nfs/dbraw/zinc/72/84/35/644728435.db2.gz SLDRALHGDZAWSJ-BDAKNGLRSA-N 0 0 229.276 0.290 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cnccn2)C[C@@H]1C ZINC000094818069 644729023 /nfs/dbraw/zinc/72/90/23/644729023.db2.gz HXPXMHKAVJCFJP-DTWKUNHWSA-N 0 0 249.270 0.358 10 0 BCAERN CCNC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094807925 644729047 /nfs/dbraw/zinc/72/90/47/644729047.db2.gz MOWLIYHQRPPVCV-SFYZADRCSA-N 0 0 214.265 0.457 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCO2)C[C@@H]1C ZINC000094818161 644729528 /nfs/dbraw/zinc/72/95/28/644729528.db2.gz MTJIROGRZUGVRR-AEJSXWLSSA-N 0 0 241.287 0.433 10 0 BCAERN CCOCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094818917 644731531 /nfs/dbraw/zinc/73/15/31/644731531.db2.gz NJWBXJABNJSAJQ-BDAKNGLRSA-N 0 0 229.276 0.290 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2nnc(C)o2)C[C@@H]1C ZINC000094996589 644734721 /nfs/dbraw/zinc/73/47/21/644734721.db2.gz GPWZLITXHKFVOR-IONNQARKSA-N 0 0 239.275 0.619 10 0 BCAERN C[N@@H+]1CCC[C@H]1CNc1ncncc1C(=O)[O-] ZINC000304147231 644871215 /nfs/dbraw/zinc/87/12/15/644871215.db2.gz FHOUKDBKXZGWOA-QMMMGPOBSA-N 0 0 236.275 0.681 10 0 BCAERN CCN(CCOCCO)C(=O)n1ccnc1 ZINC000304217984 644877003 /nfs/dbraw/zinc/87/70/03/644877003.db2.gz ZYJANXPQDJYRAL-UHFFFAOYSA-N 0 0 227.264 0.182 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](CO)C1)[C@H]1CCOC1 ZINC000304524437 644913438 /nfs/dbraw/zinc/91/34/38/644913438.db2.gz ARZIZPXRKRMXQC-OUAUKWLOSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@H](O)c1nc2ccccc2n1CC(N)=O ZINC000108451026 645912749 /nfs/dbraw/zinc/91/27/49/645912749.db2.gz STJYRAJVIXIDQK-ZETCQYMHSA-N 0 0 219.244 0.575 10 0 BCAERN C[C@@H](O)c1nc2ccccc2n1CC(N)=O ZINC000108451030 645912977 /nfs/dbraw/zinc/91/29/77/645912977.db2.gz STJYRAJVIXIDQK-SSDOTTSWSA-N 0 0 219.244 0.575 10 0 BCAERN CC[C@@H](CO)N1CCO[C@@H](c2noc(C)n2)C1 ZINC000929432888 646118569 /nfs/dbraw/zinc/11/85/69/646118569.db2.gz NQNPDSZXHZBHCR-VHSXEESVSA-N 0 0 241.291 0.522 10 0 BCAERN Cc1cn(C)nc1CSC[C@@H](O)CO ZINC000723994573 711552154 /nfs/dbraw/zinc/55/21/54/711552154.db2.gz SFBUDGSZBCRLCM-QMMMGPOBSA-N 0 0 216.306 0.315 10 0 BCAERN CCC(=O)CNC(=O)[C@H]1CCO[C@H]1CC ZINC000716727027 711580272 /nfs/dbraw/zinc/58/02/72/711580272.db2.gz MLDQPMGJCULCEX-UWVGGRQHSA-N 0 0 213.277 0.897 10 0 BCAERN C[C@H](NC(=O)C[C@H](N)C(F)F)C1CC1 ZINC000724722498 711609739 /nfs/dbraw/zinc/60/97/39/711609739.db2.gz WTEAKNAUEJSUBW-FSPLSTOPSA-N 0 0 206.236 0.884 10 0 BCAERN COC[C@@H](C)NC(=S)N1CCOC[C@@H]1C ZINC000135951654 711670271 /nfs/dbraw/zinc/67/02/71/711670271.db2.gz CDKUQPYCOWWFCV-BDAKNGLRSA-N 0 0 232.349 0.617 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(C)OCCO2)O1 ZINC000179204457 711796381 /nfs/dbraw/zinc/79/63/81/711796381.db2.gz XCYDNXNHILOQDK-IUCAKERBSA-N 0 0 229.276 0.433 10 0 BCAERN Cc1cccc(C(=O)N[C@@H](C)[C@@H](C)O)n1 ZINC000346389314 711803237 /nfs/dbraw/zinc/80/32/37/711803237.db2.gz SQPJRFZAFYSGDP-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN COC[C@@H](CSC[C@H](O)CO)C(C)C ZINC000721954987 711947754 /nfs/dbraw/zinc/94/77/54/711947754.db2.gz TXXOJOMFBBYXEU-VHSXEESVSA-N 0 0 222.350 0.991 10 0 BCAERN CCS(=O)(=O)CCN1CC[C@@H](O)C[C@H]1C ZINC000705350296 712129760 /nfs/dbraw/zinc/12/97/60/712129760.db2.gz ZBVMLAMEXBSHQA-NXEZZACHSA-N 0 0 235.349 0.266 10 0 BCAERN CSC1CC(NC(=O)N[C@@H]2CCOC2)C1 ZINC000707233872 712167097 /nfs/dbraw/zinc/16/70/97/712167097.db2.gz IFJKMGKTNRPBKJ-AFPNSQJFSA-N 0 0 230.333 0.969 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 ZINC000707788113 712178577 /nfs/dbraw/zinc/17/85/77/712178577.db2.gz YVLYKZJVQMCPOE-MNOVXSKESA-N 0 0 225.288 0.993 10 0 BCAERN COCCOCC(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707848198 712180430 /nfs/dbraw/zinc/18/04/30/712180430.db2.gz RQTLSPVUVKDTSS-LLVKDONJSA-N 0 0 243.303 0.477 10 0 BCAERN Cc1ccc(O)c(C(=O)N(C)[C@@H](C)C(N)=O)c1 ZINC000711067095 712278134 /nfs/dbraw/zinc/27/81/34/712278134.db2.gz OXKDVVWXPJSQMJ-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN Cc1cccc(C(=O)N(C)[C@@H](C)C(N)=O)c1O ZINC000711066540 712278245 /nfs/dbraw/zinc/27/82/45/712278245.db2.gz OESWRSQLVRXOCB-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN O=C(OC/C=C\Br)[C@H]1CNC(=O)C1 ZINC000379390795 712381602 /nfs/dbraw/zinc/38/16/02/712381602.db2.gz PALHNCYNVDNDSX-KERABAKMSA-N 0 0 248.076 0.574 10 0 BCAERN C[C@@H](C(=O)N1CC=CCN1)[C@H]1CCCO1 ZINC000720545177 712389332 /nfs/dbraw/zinc/38/93/32/712389332.db2.gz ZRGRTGAEZUFPNM-NXEZZACHSA-N 0 0 210.277 0.705 10 0 BCAERN C=C/C=C\CCNC(=O)[C@@H](C)NC(N)=O ZINC000713443159 712460248 /nfs/dbraw/zinc/46/02/48/712460248.db2.gz JJGXZZIGNISDTG-PULIVWKDSA-N 0 0 211.265 0.292 10 0 BCAERN O=C(NCC[C@H]1CCCS1)[C@H]1COCCN1 ZINC000715896152 712540738 /nfs/dbraw/zinc/54/07/38/712540738.db2.gz SRQQUNNBQGYQRR-NXEZZACHSA-N 0 0 244.360 0.377 10 0 BCAERN CCCNC(=O)[C@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715901139 712541222 /nfs/dbraw/zinc/54/12/22/712541222.db2.gz JFTKIQLRGLWYLN-IUCAKERBSA-N 0 0 239.323 0.380 10 0 BCAERN O=C(COC1CC1)N[C@H]1CCC[C@H](O)C1 ZINC000717723860 712667475 /nfs/dbraw/zinc/66/74/75/712667475.db2.gz QLGWJPHJLCAPOT-IUCAKERBSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1S(=O)(=O)C1CCC1 ZINC000717742903 712668430 /nfs/dbraw/zinc/66/84/30/712668430.db2.gz AOJQPIJYUVIBLR-SCZZXKLOSA-N 0 0 233.333 0.714 10 0 BCAERN Cc1coc(C(=O)N2CCOC[C@@H]2CO)c1 ZINC000718528907 712770863 /nfs/dbraw/zinc/77/08/63/712770863.db2.gz SBBWIVWGXKXSMD-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN C[C@@H](NC(=O)NC(C)(C)C)c1cn(C)nn1 ZINC000720546242 712850230 /nfs/dbraw/zinc/85/02/30/712850230.db2.gz GIKGZDQSKMLKSE-SSDOTTSWSA-N 0 0 225.296 0.974 10 0 BCAERN CC(C)OC[C@@H](O)CN[C@H](C)c1cn(C)nn1 ZINC000720601537 712857240 /nfs/dbraw/zinc/85/72/40/712857240.db2.gz HKOBAVVJTMNCDR-ZJUUUORDSA-N 0 0 242.323 0.252 10 0 BCAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)[C@H]1CCCO1 ZINC000720580892 712854389 /nfs/dbraw/zinc/85/43/89/712854389.db2.gz QXQLRBGKHMGPTL-HBNTYKKESA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 ZINC000720905531 712876653 /nfs/dbraw/zinc/87/66/53/712876653.db2.gz ZMCYBXJNRAJMHJ-ZRUFSTJUSA-N 0 0 227.304 0.689 10 0 BCAERN Nc1nc(Cl)cc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000381355775 710627177 /nfs/dbraw/zinc/62/71/77/710627177.db2.gz CHAVUCCUCRVXPA-RQJHMYQMSA-N 0 0 242.710 0.680 10 0 BCAERN c1cnc2c(c1)ccnc2N[C@@H]1CNOC1 ZINC000722501595 710713365 /nfs/dbraw/zinc/71/33/65/710713365.db2.gz FPHPDADUJVVMAC-SECBINFHSA-N 0 0 216.244 0.945 10 0 BCAERN N[C@@H](CC(=O)NCC[C@@H]1CCCO1)C(F)F ZINC000724770913 710745866 /nfs/dbraw/zinc/74/58/66/710745866.db2.gz IHXIXCJLFWPNHZ-YUMQZZPRSA-N 0 0 236.262 0.654 10 0 BCAERN CC(C)[C@@H](C)NC(=O)c1cc(N)n(C)n1 ZINC000725190721 710755265 /nfs/dbraw/zinc/75/52/65/710755265.db2.gz BFRDUXQHBVUEIW-SSDOTTSWSA-N 0 0 210.281 0.777 10 0 BCAERN O=C(NCC1CC(O)C1)c1cccn2nccc12 ZINC000723581787 711520981 /nfs/dbraw/zinc/52/09/81/711520981.db2.gz NCPAZRKSGUHDTP-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN Cc1nc(C)c(CN2CCOC[C@@H]2CO)o1 ZINC000723646947 711530364 /nfs/dbraw/zinc/53/03/64/711530364.db2.gz ORLDEZFUOTYJCA-JTQLQIEISA-N 0 0 226.276 0.485 10 0 BCAERN Cc1cc(C)nc(CN2CCO[C@H](CO)C2)c1 ZINC000723878777 711542370 /nfs/dbraw/zinc/54/23/70/711542370.db2.gz MWWNXAHIJMEQEX-ZDUSSCGKSA-N 0 0 236.315 0.892 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1cc(C(F)F)ncn1 ZINC000724660134 711606799 /nfs/dbraw/zinc/60/67/99/711606799.db2.gz KQJQSCXSVFFOQQ-XPUUQOCRSA-N 0 0 245.229 0.976 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@H](N)C(F)F)C[C@H](C)O1 ZINC000724755962 711610472 /nfs/dbraw/zinc/61/04/72/711610472.db2.gz WQGMFEMLYNJRBE-RNJXMRFFSA-N 0 0 236.262 0.605 10 0 BCAERN N[C@H](CC(=O)N[C@H]1CCC[C@H](O)C1)C(F)F ZINC000724771763 711611959 /nfs/dbraw/zinc/61/19/59/711611959.db2.gz OGCJERFVNNUFQK-BIIVOSGPSA-N 0 0 236.262 0.389 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)n(C)n1)[C@@H]1CCCO1 ZINC000725162031 711658503 /nfs/dbraw/zinc/65/85/03/711658503.db2.gz CIDGEQDKQXCMNF-APPZFPTMSA-N 0 0 238.291 0.300 10 0 BCAERN COC(=O)c1ccc(N[C@@H](C)[C@@H](C)O)nn1 ZINC000309645451 711659569 /nfs/dbraw/zinc/65/95/69/711659569.db2.gz MBYJSZYWPHDFIX-NKWVEPMBSA-N 0 0 225.248 0.444 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@@H](O)C(F)(F)F ZINC000725682443 711674134 /nfs/dbraw/zinc/67/41/34/711674134.db2.gz WZMRQXOJFLIHJI-HTRCEHHLSA-N 0 0 225.210 0.963 10 0 BCAERN C[C@H]1CCC(=O)CN1CC[S@](C)=O ZINC000725619226 711752316 /nfs/dbraw/zinc/75/23/16/711752316.db2.gz ONBPUSLGKUXMNR-SDBXPKJASA-N 0 0 203.307 0.418 10 0 BCAERN FC(F)(F)c1ccnc(N[C@H]2CNOC2)n1 ZINC000722488068 711759546 /nfs/dbraw/zinc/75/95/46/711759546.db2.gz ZUQCLXSHLSASHS-YFKPBYRVSA-N 0 0 234.181 0.811 10 0 BCAERN O=C(c1cccc(O)c1)N1CCOC[C@@H]1CO ZINC000096790736 711762906 /nfs/dbraw/zinc/76/29/06/711762906.db2.gz KXDWIKZZGGQPDO-JTQLQIEISA-N 0 0 237.255 0.226 10 0 BCAERN CCC[C@H](NC(=O)CC(C)(C)C[NH3+])C(=O)[O-] ZINC000721251525 711794971 /nfs/dbraw/zinc/79/49/71/711794971.db2.gz XHVSMTPQQDKIDK-QMMMGPOBSA-N 0 0 230.308 0.731 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000310136676 711838116 /nfs/dbraw/zinc/83/81/16/711838116.db2.gz JFNYMLSLEFLXRU-UWVGGRQHSA-N 0 0 237.303 0.999 10 0 BCAERN O=C(OCCCc1ccncc1)[C@@H]1CNC(=O)C1 ZINC000171295446 711838713 /nfs/dbraw/zinc/83/87/13/711838713.db2.gz ZHPKEJQPQIRRSE-NSHDSACASA-N 0 0 248.282 0.694 10 0 BCAERN Nc1ccc(CC(=O)NC[C@H]2CCC[C@H]2O)nc1 ZINC000229628224 711838749 /nfs/dbraw/zinc/83/87/49/711838749.db2.gz XHROAXYKQLZONF-BXKDBHETSA-N 0 0 249.314 0.484 10 0 BCAERN CC1(C)CC(C(=O)N[C@@H]2CCOC[C@@H]2O)C1 ZINC000706733737 711923339 /nfs/dbraw/zinc/92/33/39/711923339.db2.gz DJMYEYNSHGBZBE-ZJUUUORDSA-N 0 0 227.304 0.689 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1cccc(F)n1 ZINC000707061858 711931438 /nfs/dbraw/zinc/93/14/38/711931438.db2.gz HNCRTFGAFGQQEU-JGVFFNPUSA-N 0 0 212.224 0.782 10 0 BCAERN COc1cncc(CN(C)[C@@H](C)C(N)=O)c1 ZINC000700063450 711985694 /nfs/dbraw/zinc/98/56/94/711985694.db2.gz CCAFGWKCAUHOAE-QMMMGPOBSA-N 0 0 223.276 0.396 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1CO ZINC000700388896 711991464 /nfs/dbraw/zinc/99/14/64/711991464.db2.gz GPKZZGJOAZPLHS-WDEREUQCSA-N 0 0 242.319 0.389 10 0 BCAERN COC[C@@H](N)c1nc([C@H]2CC23CC3)no1 ZINC000700452279 711995313 /nfs/dbraw/zinc/99/53/13/711995313.db2.gz QXSOMSFQZQECGD-RNFRBKRXSA-N 0 0 209.249 0.983 10 0 BCAERN C[C@@H](CO)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547199 711997257 /nfs/dbraw/zinc/99/72/57/711997257.db2.gz FHPKBQNLEKNVEI-CABZTGNLSA-N 0 0 235.283 0.625 10 0 BCAERN C[C@H](O)CNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699790 712003617 /nfs/dbraw/zinc/00/36/17/712003617.db2.gz WOQSUAJTHIZLSI-JOYOIKCWSA-N 0 0 235.283 0.625 10 0 BCAERN C[C@H](O)CN(C)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700703050 712003961 /nfs/dbraw/zinc/00/39/61/712003961.db2.gz AFTCJKXEMPDRAC-GXFFZTMASA-N 0 0 249.310 0.967 10 0 BCAERN CC1(C)CC(C(=O)N2CCOC[C@H]2CO)C1 ZINC000701474585 712024063 /nfs/dbraw/zinc/02/40/63/712024063.db2.gz ZNODDLSMCDKMNU-SNVBAGLBSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1cc(C)n(CCC(=O)N2CC=CCN2)n1 ZINC000705166442 712124814 /nfs/dbraw/zinc/12/48/14/712124814.db2.gz JDDYYVGHJDOYDV-UHFFFAOYSA-N 0 0 234.303 0.793 10 0 BCAERN COC(=O)c1cc(N[C@@H](C)[C@H](C)O)ncn1 ZINC000705832476 712136692 /nfs/dbraw/zinc/13/66/92/712136692.db2.gz DTRBDTNRECORSB-BQBZGAKWSA-N 0 0 225.248 0.444 10 0 BCAERN Cn1nc(CSC[C@H](O)CO)cc1Cl ZINC000706163046 712141571 /nfs/dbraw/zinc/14/15/71/712141571.db2.gz FILNPUJKCWSOAP-SSDOTTSWSA-N 0 0 236.724 0.660 10 0 BCAERN CC(C)(F)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000706709802 712152612 /nfs/dbraw/zinc/15/26/12/712152612.db2.gz WFVBMGAFKPUHBN-BQBZGAKWSA-N 0 0 205.229 0.001 10 0 BCAERN CCCOC(=O)N[C@H]1CCOC[C@@H]1O ZINC000706752333 712154123 /nfs/dbraw/zinc/15/41/23/712154123.db2.gz ODKKENAWSZTJTB-YUMQZZPRSA-N 0 0 203.238 0.272 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1(C(F)F)CC1 ZINC000706777121 712155180 /nfs/dbraw/zinc/15/51/80/712155180.db2.gz OTMYEGDZFODPMG-NKWVEPMBSA-N 0 0 235.230 0.298 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1(C(F)F)CC1 ZINC000706777120 712155571 /nfs/dbraw/zinc/15/55/71/712155571.db2.gz OTMYEGDZFODPMG-BQBZGAKWSA-N 0 0 235.230 0.298 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@H]2O)nc(F)n1 ZINC000707037712 712164239 /nfs/dbraw/zinc/16/42/39/712164239.db2.gz RITDRYFYACKWIN-JGVFFNPUSA-N 0 0 227.239 0.486 10 0 BCAERN CNc1cc(N[C@H]2CCOC[C@H]2O)ncn1 ZINC000707062270 712164911 /nfs/dbraw/zinc/16/49/11/712164911.db2.gz JOZQYVVOSJBZDT-JGVFFNPUSA-N 0 0 224.264 0.080 10 0 BCAERN O=C(n1ccnc1)N1CC[C@]2(CCOC2)C1 ZINC000707215721 712166758 /nfs/dbraw/zinc/16/67/58/712166758.db2.gz FRLVMXQTDJTBSI-NSHDSACASA-N 0 0 221.260 0.964 10 0 BCAERN CSC1CC(NS(=O)(=O)N(C)C)C1 ZINC000707217928 712167090 /nfs/dbraw/zinc/16/70/90/712167090.db2.gz FRWYTNCMYASWBE-UHFFFAOYSA-N 0 0 224.351 0.276 10 0 BCAERN CC(C)OC(=O)N1CCNC(=O)C[C@H]1C ZINC000707347466 712168570 /nfs/dbraw/zinc/16/85/70/712168570.db2.gz RQEQMRQYOWPEMR-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN COC(=O)c1cn(Cc2nccc(C)n2)nn1 ZINC000707970869 712174126 /nfs/dbraw/zinc/17/41/26/712174126.db2.gz ULSQYBCKVKERDZ-UHFFFAOYSA-N 0 0 233.231 0.211 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 ZINC000707786073 712178133 /nfs/dbraw/zinc/17/81/33/712178133.db2.gz OWAPRGBHLKIZLY-SECBINFHSA-N 0 0 221.260 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000707784549 712178670 /nfs/dbraw/zinc/17/86/70/712178670.db2.gz HUYVXQGSGLCAMD-NXEZZACHSA-N 0 0 238.287 0.093 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2csnn2)C1 ZINC000707809854 712179021 /nfs/dbraw/zinc/17/90/21/712179021.db2.gz ZVRCHHQJLIUNCY-MRVPVSSYSA-N 0 0 239.300 0.979 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cn(C)nn2)C1 ZINC000707839276 712179619 /nfs/dbraw/zinc/17/96/19/712179619.db2.gz SUXKVCOWHVMBGG-VIFPVBQESA-N 0 0 236.275 0.256 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2ccnnc2)C1 ZINC000707840288 712179672 /nfs/dbraw/zinc/17/96/72/712179672.db2.gz TXPBPTCTCOXMNS-NSHDSACASA-N 0 0 233.271 0.918 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cncn2C)C1 ZINC000707831262 712179875 /nfs/dbraw/zinc/17/98/75/712179875.db2.gz CGJCYCQEHWYUQW-SNVBAGLBSA-N 0 0 235.287 0.861 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2ccn(C)n2)C1 ZINC000707840468 712179910 /nfs/dbraw/zinc/17/99/10/712179910.db2.gz UQIVQKLDLHUCOM-SNVBAGLBSA-N 0 0 235.287 0.861 10 0 BCAERN CC(C)OC[C@@H](O)CN1CC=CCN1 ZINC000707867072 712180348 /nfs/dbraw/zinc/18/03/48/712180348.db2.gz DJZVWGPVRLBZRC-JTQLQIEISA-N 0 0 200.282 0.149 10 0 BCAERN CO[C@@H]1C[C@H]1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708631970 712195558 /nfs/dbraw/zinc/19/55/58/712195558.db2.gz MTQJGPSQVHSQKL-UTINFBMNSA-N 0 0 213.277 0.108 10 0 BCAERN COCc1cc(CN2C[C@@H](C)[C@H](CO)C2)no1 ZINC000708642136 712195670 /nfs/dbraw/zinc/19/56/70/712195670.db2.gz OXUBJOAFAVKJIC-ZJUUUORDSA-N 0 0 240.303 0.881 10 0 BCAERN CO[C@@H](C(=O)N1C[C@@H](C)[C@H](CO)C1)C1CCC1 ZINC000708658301 712196430 /nfs/dbraw/zinc/19/64/30/712196430.db2.gz PVVMFYKACLLDQS-ADEWGFFLSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@@H]1CN(c2cnc(CO)cn2)C[C@H]1CO ZINC000709327473 712219754 /nfs/dbraw/zinc/21/97/54/712219754.db2.gz TYTFGFBATQPXIB-BDAKNGLRSA-N 0 0 223.276 0.034 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)c1cc(F)ncn1 ZINC000709506629 712223281 /nfs/dbraw/zinc/22/32/81/712223281.db2.gz ZAWAKAJTHLWGKF-VIFPVBQESA-N 0 0 240.282 0.383 10 0 BCAERN CCOC(CN(C)[C@@H](C)C(N)=O)OCC ZINC000711054063 712277189 /nfs/dbraw/zinc/27/71/89/712277189.db2.gz YAQLDMCRPUJKEF-QMMMGPOBSA-N 0 0 218.297 0.191 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cc(F)ccc1O ZINC000711062686 712277179 /nfs/dbraw/zinc/27/71/79/712277179.db2.gz PNTZLSUJJYQESL-ZCFIWIBFSA-N 0 0 240.234 0.477 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccc(F)c1F ZINC000711059189 712277548 /nfs/dbraw/zinc/27/75/48/712277548.db2.gz PXNONSKIABIFSZ-LURJTMIESA-N 0 0 242.225 0.911 10 0 BCAERN Cc1ccc(C(=O)N(C)[C@@H](C)C(N)=O)cc1O ZINC000711070800 712278812 /nfs/dbraw/zinc/27/88/12/712278812.db2.gz YGPUWUZOJQCBHT-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)COC(C)(C)C ZINC000711101663 712280136 /nfs/dbraw/zinc/28/01/36/712280136.db2.gz JMKHISGHZJNIJF-ZETCQYMHSA-N 0 0 216.281 0.134 10 0 BCAERN Cc1cc(C(=O)CN(C)[C@H](C)C(N)=O)c(C)[nH]1 ZINC000711139569 712285209 /nfs/dbraw/zinc/28/52/09/712285209.db2.gz HUIXXWSXTYEBSK-SECBINFHSA-N 0 0 237.303 0.620 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc(F)cc1N ZINC000711153771 712286971 /nfs/dbraw/zinc/28/69/71/712286971.db2.gz FJCWORSCJAUYMQ-ZCFIWIBFSA-N 0 0 239.250 0.354 10 0 BCAERN COC(=O)c1cn(CCOC2CC2)nn1 ZINC000711714412 712320345 /nfs/dbraw/zinc/32/03/45/712320345.db2.gz XJSRCVFQSLFKIW-UHFFFAOYSA-N 0 0 211.221 0.244 10 0 BCAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CCOC1CC1 ZINC000711741635 712321481 /nfs/dbraw/zinc/32/14/81/712321481.db2.gz CRFVVYLROUOFEF-GFCCVEGCSA-N 0 0 243.303 0.731 10 0 BCAERN O=C1NCC[C@H]1NCc1nccn1C1CC1 ZINC000711739540 712321584 /nfs/dbraw/zinc/32/15/84/712321584.db2.gz QDWWUGFPDWZWRN-SECBINFHSA-N 0 0 220.276 0.196 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCO[C@H]1CC)C(N)=O ZINC000379232667 712371104 /nfs/dbraw/zinc/37/11/04/712371104.db2.gz PWLZWEFIJYGNMF-YIZRAAEISA-N 0 0 228.292 0.182 10 0 BCAERN CSCCOC(=O)[C@H]1CNC(=O)C1 ZINC000379358499 712376073 /nfs/dbraw/zinc/37/60/73/712376073.db2.gz VNFRLCVHGSDPCO-ZCFIWIBFSA-N 0 0 203.263 0.029 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@@H](O)CC[C@H]2C)CCOC1 ZINC000713704753 712469230 /nfs/dbraw/zinc/46/92/30/712469230.db2.gz DMUAGHBBXHKOIV-SCVCMEIPSA-N 0 0 243.303 0.164 10 0 BCAERN COCCOCC(=O)NC1CC(COC)C1 ZINC000713971982 712475644 /nfs/dbraw/zinc/47/56/44/712475644.db2.gz VZDAFFGZDXQWJC-UHFFFAOYSA-N 0 0 231.292 0.191 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1nccc2nc[nH]c21 ZINC000714219078 712478913 /nfs/dbraw/zinc/47/89/13/712478913.db2.gz SLGKHVZNEUKFIS-APPZFPTMSA-N 0 0 234.259 0.520 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NC1CC1)C(=O)[O-] ZINC000036839089 712500085 /nfs/dbraw/zinc/50/00/85/712500085.db2.gz FTMTWZDHTLKSRK-MRVPVSSYSA-N 0 0 214.265 0.108 10 0 BCAERN CN(CC(=O)[O-])C(=O)[C@]12C[NH2+]C[C@H]1CCCC2 ZINC000715342657 712521301 /nfs/dbraw/zinc/52/13/01/712521301.db2.gz KYXWQHSCKFNAQZ-BXKDBHETSA-N 0 0 240.303 0.309 10 0 BCAERN C[C@@H](NC(=O)[C@]12C[NH2+]C[C@H]1CCCC2)C(=O)[O-] ZINC000715342671 712521372 /nfs/dbraw/zinc/52/13/72/712521372.db2.gz LATSJOUVWCHGTM-KBVBSXBZSA-N 0 0 240.303 0.356 10 0 BCAERN C[C@@H](NC[C@@H]1COC(C)(C)O1)c1cn(C)nn1 ZINC000715836033 712534524 /nfs/dbraw/zinc/53/45/24/712534524.db2.gz ILRWIZIBFVXSSF-RKDXNWHRSA-N 0 0 240.307 0.617 10 0 BCAERN C[C@@H](NCCOC(F)F)c1cn(C)nn1 ZINC000715885812 712539880 /nfs/dbraw/zinc/53/98/80/712539880.db2.gz UBYFPESGMRNPTQ-ZCFIWIBFSA-N 0 0 220.223 0.705 10 0 BCAERN C[C@@H](NCC(=O)OC(C)(C)C)c1cn(C)nn1 ZINC000715901121 712541053 /nfs/dbraw/zinc/54/10/53/712541053.db2.gz IXOWOVWMDNRGIR-MRVPVSSYSA-N 0 0 240.307 0.807 10 0 BCAERN C[C@H](NC[C@](C)(O)C(F)F)c1cn(C)nn1 ZINC000715943167 712544764 /nfs/dbraw/zinc/54/47/64/712544764.db2.gz LKFVYUOXAZKVAM-RCOVLWMOSA-N 0 0 234.250 0.482 10 0 BCAERN O=C(NCCCCC1CC1)[C@@H]1COCCN1 ZINC000716350847 712555707 /nfs/dbraw/zinc/55/57/07/712555707.db2.gz MIMFNLRKYMSZTA-NSHDSACASA-N 0 0 226.320 0.671 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCCC(=O)OC ZINC000716509617 712566325 /nfs/dbraw/zinc/56/63/25/712566325.db2.gz XFCBMYSQWDDHCY-NXEZZACHSA-N 0 0 243.303 0.871 10 0 BCAERN CCC(=O)CNC(=O)[C@H]1CCO[C@@H]1CC ZINC000716727030 712571084 /nfs/dbraw/zinc/57/10/84/712571084.db2.gz MLDQPMGJCULCEX-VHSXEESVSA-N 0 0 213.277 0.897 10 0 BCAERN NC(=O)C1CC(Nc2ncncc2Cl)C1 ZINC000716744644 712572158 /nfs/dbraw/zinc/57/21/58/712572158.db2.gz FINZEYRICZFETM-UHFFFAOYSA-N 0 0 226.667 0.806 10 0 BCAERN NC(=O)C1CC(NC(=O)OCC(F)(F)F)C1 ZINC000716774591 712573099 /nfs/dbraw/zinc/57/30/99/712573099.db2.gz GWQVRWXAUHENBX-UHFFFAOYSA-N 0 0 240.181 0.539 10 0 BCAERN Cc1cnc(CNC2CC(C(N)=O)C2)o1 ZINC000716774777 712573100 /nfs/dbraw/zinc/57/31/00/712573100.db2.gz IQJBAXBPLBGWDH-UHFFFAOYSA-N 0 0 209.249 0.337 10 0 BCAERN CCc1ncnc(NC2CC(C(N)=O)C2)c1F ZINC000716782940 712573270 /nfs/dbraw/zinc/57/32/70/712573270.db2.gz LCDPRFDRZZAJMA-UHFFFAOYSA-N 0 0 238.266 0.854 10 0 BCAERN CC[C@@H](C[C@H](C)O)NC(=O)N1CCOCC1 ZINC000716854488 712578645 /nfs/dbraw/zinc/57/86/45/712578645.db2.gz IBLBBQMMEPEGFJ-UWVGGRQHSA-N 0 0 230.308 0.578 10 0 BCAERN CCCCOC(=O)CN[C@@H](C)COC ZINC000037394176 712600872 /nfs/dbraw/zinc/60/08/72/712600872.db2.gz FYHLMJFEHDEORU-VIFPVBQESA-N 0 0 203.282 0.954 10 0 BCAERN COCCOC(=O)N1CC[C@@H](CCO)C1 ZINC000379845137 712616492 /nfs/dbraw/zinc/61/64/92/712616492.db2.gz HSJUNBUZIKQCJF-VIFPVBQESA-N 0 0 217.265 0.474 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CNc1cc(C(=O)[O-])ncn1 ZINC000379874608 712619632 /nfs/dbraw/zinc/61/96/32/712619632.db2.gz RFZHZDPDFIAEPG-MRVPVSSYSA-N 0 0 236.275 0.103 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CNc1ncc(C(=O)[O-])cn1 ZINC000379888552 712620772 /nfs/dbraw/zinc/62/07/72/712620772.db2.gz FGIXSTYFPUCRQI-SECBINFHSA-N 0 0 236.275 0.681 10 0 BCAERN O=C(NCC1CC(O)C1)c1cccc(F)n1 ZINC000123001426 712623644 /nfs/dbraw/zinc/62/36/44/712623644.db2.gz BWALNPKXNSFJCO-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CCCCCC[C@H](C)NC(=O)[C@@H](N)CC(N)=O ZINC000037629848 712639164 /nfs/dbraw/zinc/63/91/64/712639164.db2.gz LEEFUGLBJMHUAZ-UWVGGRQHSA-N 0 0 243.351 0.664 10 0 BCAERN O=S(=O)(NC1CC(CO)C1)c1ccns1 ZINC000717663092 712663705 /nfs/dbraw/zinc/66/37/05/712663705.db2.gz MYKCKQJVPGPRGZ-UHFFFAOYSA-N 0 0 248.329 0.192 10 0 BCAERN O=C(NCC1(CO)CCC1)n1ccnc1 ZINC000717690055 712665121 /nfs/dbraw/zinc/66/51/21/712665121.db2.gz HQAUDPDFPXPXCW-UHFFFAOYSA-N 0 0 209.249 0.603 10 0 BCAERN O=S(=O)(NC[C@H]1CCC[C@H]1O)C1CCC1 ZINC000717717717 712666610 /nfs/dbraw/zinc/66/66/10/712666610.db2.gz CKMDZOKEPHHJKA-PSASIEDQSA-N 0 0 233.333 0.619 10 0 BCAERN Cc1ccc(C)c(NC(=O)[C@@H](N)CC(N)=O)c1 ZINC000037623104 712686893 /nfs/dbraw/zinc/68/68/93/712686893.db2.gz ILLVRVMMNKTURR-VIFPVBQESA-N 0 0 235.287 0.445 10 0 BCAERN COC(=O)NNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000191955510 712725995 /nfs/dbraw/zinc/72/59/95/712725995.db2.gz XUTMAXQWMWUKML-RNFRBKRXSA-N 0 0 216.237 0.189 10 0 BCAERN OCC[C@@H](N1CCOCC1)C(F)(F)F ZINC000950757548 712726388 /nfs/dbraw/zinc/72/63/88/712726388.db2.gz SCZYEWBLDPEFSO-SSDOTTSWSA-N 0 0 213.199 0.632 10 0 BCAERN Nc1cc(F)ccc1C(=O)N[C@]12C[C@H]1COC2 ZINC000718041123 712738311 /nfs/dbraw/zinc/73/83/11/712738311.db2.gz FBBXIPILVZDWBE-MADCSZMMSA-N 0 0 236.246 0.927 10 0 BCAERN O=C(n1ccnc1)N1C[C@@H]2COC[C@@H]2C1 ZINC000718304216 712755156 /nfs/dbraw/zinc/75/51/56/712755156.db2.gz GMGCEFYFZFPKTG-DTORHVGOSA-N 0 0 207.233 0.429 10 0 BCAERN Cc1coc(C(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000718566427 712774248 /nfs/dbraw/zinc/77/42/48/712774248.db2.gz BVDYCPFTGRVKFR-DTWKUNHWSA-N 0 0 225.244 0.468 10 0 BCAERN Cc1coc(C(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000718566424 712774483 /nfs/dbraw/zinc/77/44/83/712774483.db2.gz BVDYCPFTGRVKFR-BDAKNGLRSA-N 0 0 225.244 0.468 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1cnc(N)s1 ZINC000720183097 712828652 /nfs/dbraw/zinc/82/86/52/712828652.db2.gz JLLWBPKITDLJPW-SSDOTTSWSA-N 0 0 241.316 0.976 10 0 BCAERN Nc1ncc(C(=O)N[C@@H]2CCC[C@H](O)C2)s1 ZINC000720181665 712828735 /nfs/dbraw/zinc/82/87/35/712828735.db2.gz GDXWMTCFYNXBJG-RQJHMYQMSA-N 0 0 241.316 0.759 10 0 BCAERN C[C@H]1CN(C(=O)c2cnc(N)s2)C[C@H](C)O1 ZINC000720181517 712828957 /nfs/dbraw/zinc/82/89/57/712828957.db2.gz DWTLUZHLSALFOF-BQBZGAKWSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H](Nc1ccnc(N(C)C)n1)c1cn(C)nn1 ZINC000720524227 712849350 /nfs/dbraw/zinc/84/93/50/712849350.db2.gz QKLYNSHNJKZESK-QMMMGPOBSA-N 0 0 247.306 0.844 10 0 BCAERN C[C@H](C(=O)N1CC=CCN1)[C@H]1CCCO1 ZINC000720545179 712850119 /nfs/dbraw/zinc/85/01/19/712850119.db2.gz ZRGRTGAEZUFPNM-VHSXEESVSA-N 0 0 210.277 0.705 10 0 BCAERN C[C@H](NC(=O)N1CCCC1)c1cn(C)nn1 ZINC000720541697 712850189 /nfs/dbraw/zinc/85/01/89/712850189.db2.gz SPSIVVDTDHCOMI-QMMMGPOBSA-N 0 0 223.280 0.682 10 0 BCAERN CC[C@@H](C)NC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720547204 712850444 /nfs/dbraw/zinc/85/04/44/712850444.db2.gz KCLCBRWMAXQCIA-SFYZADRCSA-N 0 0 225.296 0.974 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2C[C@@H]3CCC[C@H]3O2)CCO1 ZINC000720565663 712851745 /nfs/dbraw/zinc/85/17/45/712851745.db2.gz GDIUSSUXYVKPCY-ZDEQEGDKSA-N 0 0 241.331 0.637 10 0 BCAERN C[C@H](NC(=O)c1ccco1)c1cn(C)nn1 ZINC000720573358 712852805 /nfs/dbraw/zinc/85/28/05/712852805.db2.gz NBLRXTRESBSIJB-ZETCQYMHSA-N 0 0 220.232 0.899 10 0 BCAERN CCCCOC(=O)CN[C@H](C)c1cn(C)nn1 ZINC000720571217 712852839 /nfs/dbraw/zinc/85/28/39/712852839.db2.gz UWGQUXSABZOYQR-SECBINFHSA-N 0 0 240.307 0.809 10 0 BCAERN C=Cn1cc(CN[C@@H](C)c2cn(C)nn2)cn1 ZINC000720584265 712854509 /nfs/dbraw/zinc/85/45/09/712854509.db2.gz POPUUXZQKZFLCT-VIFPVBQESA-N 0 0 232.291 0.963 10 0 BCAERN C[C@H](Nc1cccnn1)c1cn(C)nn1 ZINC000720584616 712854697 /nfs/dbraw/zinc/85/46/97/712854697.db2.gz RQCCEFGHDVUZHI-ZETCQYMHSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@@H](Nc1cc(=O)[nH]cn1)c1cn(C)nn1 ZINC000720585098 712854755 /nfs/dbraw/zinc/85/47/55/712854755.db2.gz VTQPAFZZQWUNIN-ZCFIWIBFSA-N 0 0 220.236 0.484 10 0 BCAERN C[C@H](Nc1nccnc1F)c1cn(C)nn1 ZINC000720588784 712855212 /nfs/dbraw/zinc/85/52/12/712855212.db2.gz NTOYDVLTJJCGQP-LURJTMIESA-N 0 0 222.227 0.917 10 0 BCAERN Cc1cc(CN2CCO[C@H](CO)C2)c(C)nn1 ZINC000720588384 712855264 /nfs/dbraw/zinc/85/52/64/712855264.db2.gz UHWDYCUTEVNEGT-LBPRGKRZSA-N 0 0 237.303 0.287 10 0 BCAERN C[C@@H](NC(=O)c1ccc(=O)[nH]c1)c1cn(C)nn1 ZINC000720602746 712857363 /nfs/dbraw/zinc/85/73/63/712857363.db2.gz NDAXONGTDYYAPT-SSDOTTSWSA-N 0 0 247.258 0.407 10 0 BCAERN C[C@H](Nc1ccncc1F)c1cn(C)nn1 ZINC000720616847 712859153 /nfs/dbraw/zinc/85/91/53/712859153.db2.gz ZEIVIYYNNMIHAU-ZETCQYMHSA-N 0 0 221.239 0.944 10 0 BCAERN CCOC(=O)c1n[nH]nc1CC[C@@H](C)[NH3+] ZINC000685954394 538897710 /nfs/dbraw/zinc/89/77/10/538897710.db2.gz RODPGXNEOYBHLR-ZCFIWIBFSA-N 0 0 212.253 0.261 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]1CCC(C)(C)[NH2+]1 ZINC000685954397 538898099 /nfs/dbraw/zinc/89/80/99/538898099.db2.gz RQZCQQZUXTULCZ-LURJTMIESA-N 0 0 224.264 0.794 10 0 BCAERN CNCC(F)(F)CO[C@@H]1COC[C@H]1C ZINC000685956934 538899856 /nfs/dbraw/zinc/89/98/56/538899856.db2.gz MTGHSCKRSYFCDY-HTQZYQBOSA-N 0 0 209.236 0.893 10 0 BCAERN C[C@@H]1CN(CC(F)(F)C(=O)[O-])C[C@H]1O ZINC000685956114 538902272 /nfs/dbraw/zinc/90/22/72/538902272.db2.gz MXCALRGSFIPCGH-PHDIDXHHSA-N 0 0 209.192 0.019 10 0 BCAERN CNCC(F)(F)COc1cc(C)[nH]n1 ZINC000685956237 538902452 /nfs/dbraw/zinc/90/24/52/538902452.db2.gz AUWUQDUJENNYAM-UHFFFAOYSA-N 0 0 205.208 0.952 10 0 BCAERN CC(=O)N(C)C[C@H](O)c1cccc(O)c1 ZINC000033824221 187321113 /nfs/dbraw/zinc/32/11/13/187321113.db2.gz OSJFSDYUAXAPLF-NSHDSACASA-N 0 0 209.245 0.904 10 0 in-vitro BCAERN CCCNCC(F)(F)Cn1ccnn1 ZINC000685957464 538904239 /nfs/dbraw/zinc/90/42/39/538904239.db2.gz YUIHPVMJCCIHMS-UHFFFAOYSA-N 0 0 204.224 0.913 10 0 BCAERN COC[C@H](C)C[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957290 538904288 /nfs/dbraw/zinc/90/42/88/538904288.db2.gz PQXZRUHNDNPJJD-ZCFIWIBFSA-N 0 0 211.208 0.578 10 0 BCAERN CC[N@H+](C)CCNCC(F)(F)C(=O)[O-] ZINC000685957749 538904757 /nfs/dbraw/zinc/90/47/57/538904757.db2.gz ZXBHRORAKFXJPD-UHFFFAOYSA-N 0 0 210.224 0.248 10 0 BCAERN C[C@@H](CNCC(F)(F)C(=O)[O-])[S@@](C)=O ZINC000685957568 538904822 /nfs/dbraw/zinc/90/48/22/538904822.db2.gz VHASZXWIZZIOID-OVZGEXIGSA-N 0 0 229.248 0.063 10 0 BCAERN CCNCC(F)(F)COCC[NH+](C)C ZINC000685957666 538904995 /nfs/dbraw/zinc/90/49/95/538904995.db2.gz XKNUGYVYHGVZCZ-UHFFFAOYSA-N 0 0 210.268 0.809 10 0 BCAERN CNCC(F)(F)CN1CC[C@H](OC)C1 ZINC000685957799 538905418 /nfs/dbraw/zinc/90/54/18/538905418.db2.gz GKJZDZKYXHXUHS-QMMMGPOBSA-N 0 0 208.252 0.562 10 0 BCAERN CO[C@H]1CC[C@]12CC(=O)NC21CCOCC1 ZINC000685959532 538906637 /nfs/dbraw/zinc/90/66/37/538906637.db2.gz PDSQLHUSVIMFLI-ONGXEEELSA-N 0 0 225.288 0.851 10 0 BCAERN Cc1cc(C)n(CCCC(N)=S)c(=O)n1 ZINC000019473650 177925540 /nfs/dbraw/zinc/92/55/40/177925540.db2.gz KXKFKVBCKPCCKY-UHFFFAOYSA-N 0 0 225.317 0.926 10 0 BCAERN O=C1CC2(CSC2)C2(CCOCC2)N1 ZINC000685959329 538906870 /nfs/dbraw/zinc/90/68/70/538906870.db2.gz MTCOMTJPPIXGGB-UHFFFAOYSA-N 0 0 213.302 0.789 10 0 BCAERN C[C@H]1C[C@]2(CO1)CC(=O)NC21CCOCC1 ZINC000685959476 538906951 /nfs/dbraw/zinc/90/69/51/538906951.db2.gz OHDAJIWNHFKHJD-GXSJLCMTSA-N 0 0 225.288 0.851 10 0 BCAERN COC[C@@]1(C)CC(=O)NC12CCOCC2 ZINC000685959941 538907010 /nfs/dbraw/zinc/90/70/10/538907010.db2.gz VYPNRWFJBGOLFA-SNVBAGLBSA-N 0 0 213.277 0.708 10 0 BCAERN C[C@H]1OCC[C@]12CC(=O)NC21CCOCC1 ZINC000685959935 538907054 /nfs/dbraw/zinc/90/70/54/538907054.db2.gz VUHKFPDOSVDJDT-KOLCDFICSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1COC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959735 538907074 /nfs/dbraw/zinc/90/70/74/538907074.db2.gz RNCZNUXNSMWMEA-KOLCDFICSA-N 0 0 225.288 0.708 10 0 BCAERN CC(C)[C@@H]1NC(=O)[C@@]2(CC2(C)C)NC1=O ZINC000034586117 187321212 /nfs/dbraw/zinc/32/12/12/187321212.db2.gz KNUMEIKNSMEFJG-WRWORJQWSA-N 0 0 210.277 0.426 10 0 BCAERN COC(=O)[C@H](C)NCCC[C@H](C)OC ZINC000685961770 538908844 /nfs/dbraw/zinc/90/88/44/538908844.db2.gz WFYRRBZLHNSXBQ-IUCAKERBSA-N 0 0 203.282 0.953 10 0 BCAERN CC(=O)c1cnc2nc(CO)nn2c1C ZINC000072417183 398137747 /nfs/dbraw/zinc/13/77/47/398137747.db2.gz WADMKTKHHSCNNT-UHFFFAOYSA-N 0 0 206.205 0.128 10 0 BCAERN CCc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000685952369 538896291 /nfs/dbraw/zinc/89/62/91/538896291.db2.gz IAKUYQFQVYFNQO-UHFFFAOYSA-N 0 0 200.263 0.443 10 0 BCAERN COC(=O)c1nn[n-]c1C12CCC(CC1)[NH2+]2 ZINC000685953104 538897146 /nfs/dbraw/zinc/89/71/46/538897146.db2.gz GDZRXNVGRSOQTG-UHFFFAOYSA-N 0 0 222.248 0.332 10 0 BCAERN Cc1cc(C)nc(NC(=O)CSCCO)n1 ZINC000020353399 177939676 /nfs/dbraw/zinc/93/96/76/177939676.db2.gz ZOMXJXHEESSBMI-UHFFFAOYSA-N 0 0 241.316 0.757 10 0 BCAERN COc1ccncc1Cn1cnc(N)c1 ZINC000685964310 538910969 /nfs/dbraw/zinc/91/09/69/538910969.db2.gz WIBGPOOXNPASPW-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CCCn1cc(N)c(=O)n(C(F)F)c1=O ZINC000685964223 538910974 /nfs/dbraw/zinc/91/09/74/538910974.db2.gz QPJRVDNLMADCCW-UHFFFAOYSA-N 0 0 219.191 0.397 10 0 BCAERN Nc1ncn(C[C@@H]2CSCCS2)n1 ZINC000307377152 398144034 /nfs/dbraw/zinc/14/40/34/398144034.db2.gz BWZTVSHUERMOSG-ZCFIWIBFSA-N 0 0 216.335 0.709 10 0 BCAERN NN[C@@H](c1cccs1)[C@@H]1COCCO1 ZINC000128546005 349469089 /nfs/dbraw/zinc/46/90/89/349469089.db2.gz CADPGHHVWCPIPT-IONNQARKSA-N 0 0 214.290 0.668 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccon2)C1 ZINC000616612075 349484658 /nfs/dbraw/zinc/48/46/58/349484658.db2.gz ZFSADNDYJRCFHD-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN CC(C)(C)OC(=O)NCC(CO)CO ZINC000257841510 349487255 /nfs/dbraw/zinc/48/72/55/349487255.db2.gz KFDXXACDBVWQMZ-UHFFFAOYSA-N 0 0 205.254 0.112 10 0 BCAERN O=C(C[N@H+]1CC[C@@H](CCO)C1)NCC1CC1 ZINC000161613458 349476871 /nfs/dbraw/zinc/47/68/71/349476871.db2.gz OPQRFSYOHRDTJJ-NSHDSACASA-N 0 0 226.320 0.217 10 0 BCAERN C/C=C/CN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146436 187323111 /nfs/dbraw/zinc/32/31/11/187323111.db2.gz AFUIGZZHDOMLKJ-NSCUHMNNSA-N 0 0 212.293 0.655 10 0 BCAERN CCC(CC)C(=O)N(CCO)CCO ZINC000040751284 168333716 /nfs/dbraw/zinc/33/37/16/168333716.db2.gz SZALGEOIOBZRIT-UHFFFAOYSA-N 0 0 203.282 0.236 10 0 BCAERN CO[C@@]1(C)C[C@H]1n1c(=O)[nH][nH]c1=S ZINC000575582930 398151881 /nfs/dbraw/zinc/15/18/81/398151881.db2.gz VFQLEMAPJYNNRE-FBCQKBJTSA-N 0 0 201.251 0.622 10 0 BCAERN CCC(CC)C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000310077783 168335509 /nfs/dbraw/zinc/33/55/09/168335509.db2.gz HGJDGCPCVYKCIS-LBPRGKRZSA-N 0 0 242.319 0.261 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cc(CCO)nn1 ZINC000379916850 398174226 /nfs/dbraw/zinc/17/42/26/398174226.db2.gz PQLYPTMQIBTDMD-VIFPVBQESA-N 0 0 213.281 0.220 10 0 BCAERN Cc1cc(CO)ccc1N1CCNC(=O)CC1 ZINC000062101325 178046264 /nfs/dbraw/zinc/04/62/64/178046264.db2.gz WKJDPAVGPBFXKX-UHFFFAOYSA-N 0 0 234.299 0.814 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ccncc2)C1 ZINC000616618395 398185516 /nfs/dbraw/zinc/18/55/16/398185516.db2.gz XGJWEUUHIZOFBH-JTQLQIEISA-N 0 0 241.316 0.465 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@@H]2COCCN2)C[C@H](C)O1 ZINC000649374543 398186482 /nfs/dbraw/zinc/18/64/82/398186482.db2.gz WKJLOLIQWMEXQY-VLEAKVRGSA-N 0 0 242.319 0.047 10 0 BCAERN Cc1cc(N)ccc1C(=O)N[C@@H](C)CO ZINC000044748347 178105037 /nfs/dbraw/zinc/10/50/37/178105037.db2.gz XCJGZZIDAFKGJS-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN CCc1nnn2c1CC[C@@H](C(=O)OC)CC2 ZINC000536960992 398200154 /nfs/dbraw/zinc/20/01/54/398200154.db2.gz UNXWQVLXURFNGH-MRVPVSSYSA-N 0 0 223.276 0.966 10 0 BCAERN Cc1cc(N2C(=O)C[C@@H](C)C2=O)ncc1N ZINC000104302529 178110566 /nfs/dbraw/zinc/11/05/66/178110566.db2.gz ZMFSZYRKWKKQPC-SSDOTTSWSA-N 0 0 219.244 0.872 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1CS(=O)(=O)[C@@H](C)CN1 ZINC000306466422 398202174 /nfs/dbraw/zinc/20/21/74/398202174.db2.gz FVRRUSVYCRDDDS-XGEHTFHBSA-N 0 0 203.307 0.418 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cnccn2)C1 ZINC000379770337 361735636 /nfs/dbraw/zinc/73/56/36/361735636.db2.gz AAFSQVVUEQCJJZ-IUCAKERBSA-N 0 0 209.249 0.063 10 0 BCAERN COc1ccc(OS(=O)(=O)N(C)C)cc1 ZINC000211947674 343983775 /nfs/dbraw/zinc/98/37/75/343983775.db2.gz VYCOGTHNDCLQSG-UHFFFAOYSA-N 0 0 231.273 0.880 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CSCN2)no1 ZINC000019473558 178149205 /nfs/dbraw/zinc/14/92/05/178149205.db2.gz IPLJWKRMDPOSGL-ZCFIWIBFSA-N 0 0 213.262 0.584 10 0 BCAERN Cc1cc(NC(=O)c2cc[nH]n2)ncc1N ZINC000062775360 178150655 /nfs/dbraw/zinc/15/06/55/178150655.db2.gz UBLBJMXWMYIXQS-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@H]1CCO[C@H]1C ZINC000343140398 365566687 /nfs/dbraw/zinc/56/66/87/365566687.db2.gz BJBQHBQCVNXNIG-AATLWQCWSA-N 0 0 228.292 0.640 10 0 BCAERN CC(C)(CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)OCCO ZINC000393832443 343985654 /nfs/dbraw/zinc/98/56/54/343985654.db2.gz KYQQLMGWCJLRJZ-JGPRNRPPSA-N 0 0 241.331 0.936 10 0 BCAERN Cc1cc(NCc2cn[nH]c2)n2ncnc2n1 ZINC000038006511 178175654 /nfs/dbraw/zinc/17/56/54/178175654.db2.gz KVWPQHLTDDLNHS-UHFFFAOYSA-N 0 0 229.247 0.768 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cnoc1 ZINC000616648348 398221930 /nfs/dbraw/zinc/22/19/30/398221930.db2.gz KDMPIBZXFQEARL-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2ncco2)C1 ZINC000616663175 398224160 /nfs/dbraw/zinc/22/41/60/398224160.db2.gz HKKVEQPROSJAMI-MRVPVSSYSA-N 0 0 246.288 0.050 10 0 BCAERN Nc1nnc(S[C@@H]2COC(=O)O2)s1 ZINC000306641297 361750281 /nfs/dbraw/zinc/75/02/81/361750281.db2.gz QIGJEMLNXAXSLI-UWTATZPHSA-N 0 0 219.247 0.705 10 0 BCAERN C[C@@H]1C[C@@H](O)CN1c1nc(N)ns1 ZINC000306641318 361750517 /nfs/dbraw/zinc/75/05/17/361750517.db2.gz QKXLWRBVXKMKKT-RFZPGFLSSA-N 0 0 200.267 0.080 10 0 BCAERN CC[C@H](C)CC(=O)N1CCO[C@H](CO)C1 ZINC000164475945 361760166 /nfs/dbraw/zinc/76/01/66/361760166.db2.gz CZPGFXVNLYBDQC-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN Cc1cc(Oc2cnn(C)c2)n2ncnc2n1 ZINC000302316835 178216274 /nfs/dbraw/zinc/21/62/74/178216274.db2.gz QJDUSEIOALXDOJ-UHFFFAOYSA-N 0 0 230.231 0.959 10 0 BCAERN Cc1cc([C@@H](C)NCCn2cncn2)no1 ZINC000309519787 178227407 /nfs/dbraw/zinc/22/74/07/178227407.db2.gz ZRSZUBHLIULAOU-SECBINFHSA-N 0 0 221.264 0.925 10 0 BCAERN CCCn1nccc1CS(N)(=O)=O ZINC000164938880 538934405 /nfs/dbraw/zinc/93/44/05/538934405.db2.gz RLHUKRWOHCHLCI-UHFFFAOYSA-N 0 0 203.267 0.082 10 0 BCAERN CCC(CC)CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000328493159 168358480 /nfs/dbraw/zinc/35/84/80/168358480.db2.gz SXUZZMAGEODSCM-KOLCDFICSA-N 0 0 228.336 0.916 10 0 BCAERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(COC)C1 ZINC000381186016 398233434 /nfs/dbraw/zinc/23/34/34/398233434.db2.gz SCPDFBINFGBPPS-MWLCHTKSSA-N 0 0 213.277 0.984 10 0 BCAERN CCC(CC)CNC(=O)c1nonc1N ZINC000083346944 168360494 /nfs/dbraw/zinc/36/04/94/168360494.db2.gz MMXDREFYXKDWGJ-UHFFFAOYSA-N 0 0 212.253 0.818 10 0 BCAERN Cc1cc2c(nc1C)n(C)c(=O)n(C)c2=O ZINC000034588942 178277078 /nfs/dbraw/zinc/27/70/78/178277078.db2.gz AWHZZSPLHVBNPR-UHFFFAOYSA-N 0 0 219.244 0.249 10 0 BCAERN CCOC(=O)c1nn(CCOC)cc1N ZINC000229724023 538940455 /nfs/dbraw/zinc/94/04/55/538940455.db2.gz IFSHEVZQHSMNDR-UHFFFAOYSA-N 0 0 213.237 0.288 10 0 BCAERN COC(=O)c1nn(CC[C@@H](C)O)cc1N ZINC000229720100 538940624 /nfs/dbraw/zinc/94/06/24/538940624.db2.gz DBVFBVPSEJMGPC-ZCFIWIBFSA-N 0 0 213.237 0.023 10 0 BCAERN CSCCCn1cc(N)c(C(N)=O)n1 ZINC000229730456 538940661 /nfs/dbraw/zinc/94/06/61/538940661.db2.gz REYKJDUDKDAOCL-UHFFFAOYSA-N 0 0 214.294 0.317 10 0 BCAERN Cc1cc2c(cc1C)n(C)c(=O)c1n[nH]c(=O)n12 ZINC000027193653 178287464 /nfs/dbraw/zinc/28/74/64/178287464.db2.gz HGTMUYVCDQHDKJ-UHFFFAOYSA-N 0 0 244.254 0.491 10 0 BCAERN Cc1cc2[nH]c(=NN)c(=NN)[nH]c2cc1C ZINC000227149635 178301368 /nfs/dbraw/zinc/30/13/68/178301368.db2.gz HHCYHYOLUQUDAE-UHFFFAOYSA-N 0 0 218.264 0.818 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N(C)[C@H]1CCOC1 ZINC000343917288 365640384 /nfs/dbraw/zinc/64/03/84/365640384.db2.gz MVUDWTVVXNCYAI-LPEHRKFASA-N 0 0 228.292 0.594 10 0 BCAERN Cc1ccc(-n2c(=O)sn(C)c2=O)cc1 ZINC000013472772 178345150 /nfs/dbraw/zinc/34/51/50/178345150.db2.gz UWPQPPHMFSIYFH-UHFFFAOYSA-N 0 0 222.269 0.906 10 0 BCAERN OC[C@@H]1COCCN(c2ncnc3[nH]ccc32)C1 ZINC000077285753 398255485 /nfs/dbraw/zinc/25/54/85/398255485.db2.gz VJOKAKWOIZIDMG-SECBINFHSA-N 0 0 248.286 0.403 10 0 BCAERN CCCCS(=O)(=O)[N-][C@H](C[NH3+])C(F)(F)F ZINC000401645669 538950134 /nfs/dbraw/zinc/95/01/34/538950134.db2.gz LEYDUNNRIBFFMS-ZCFIWIBFSA-N 0 0 248.270 0.596 10 0 BCAERN Cc1c(=O)[nH]c2nc(C3CC3)nn2c1O ZINC000229927039 538948986 /nfs/dbraw/zinc/94/89/86/538948986.db2.gz RATVPYLWQZNGBW-BYPYZUCNSA-N 0 0 206.205 0.384 10 0 BCAERN CCc1ncnc(N[C@@H]2C[C@H]2CO)c1F ZINC000378744250 346821705 /nfs/dbraw/zinc/82/17/05/346821705.db2.gz QNTJWHCATADWQS-POYBYMJQSA-N 0 0 211.240 0.971 10 0 BCAERN COC[C@H](C)C(=O)NC[C@H]1CCCOC1 ZINC000171457249 346822260 /nfs/dbraw/zinc/82/22/60/346822260.db2.gz BXEAZCHXBKNYAB-VHSXEESVSA-N 0 0 215.293 0.812 10 0 BCAERN CC(C)[C@@H](NCc1ccc(CO)o1)C(N)=O ZINC000230657875 538950349 /nfs/dbraw/zinc/95/03/49/538950349.db2.gz AWPSITNBAQALIO-SNVBAGLBSA-N 0 0 226.276 0.371 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cncnc2)C1 ZINC000616612673 349575927 /nfs/dbraw/zinc/57/59/27/349575927.db2.gz XICNUIGABNHMIL-MRVPVSSYSA-N 0 0 227.289 0.226 10 0 BCAERN Cn1ccc(-c2nc(N)[nH]c(=S)n2)n1 ZINC000231929712 538953454 /nfs/dbraw/zinc/95/34/54/538953454.db2.gz RGBJIXVUZSZUDX-UHFFFAOYSA-N 0 0 208.250 0.143 10 0 BCAERN CCCS(=O)(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178924725 538953869 /nfs/dbraw/zinc/95/38/69/538953869.db2.gz KDXBDMYVFPSQMJ-MRVPVSSYSA-N 0 0 236.337 0.086 10 0 BCAERN O=C(N[C@]1(CO)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393872214 343999309 /nfs/dbraw/zinc/99/93/09/343999309.db2.gz HNOVXEDEVRUJCY-WYFGTUCQSA-N 0 0 225.288 0.300 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H]1CCCOCC1 ZINC000180177265 538957393 /nfs/dbraw/zinc/95/73/93/538957393.db2.gz BUIYEPLQADLQOK-ZJUUUORDSA-N 0 0 215.293 0.954 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccon2)C1 ZINC000616612902 349602004 /nfs/dbraw/zinc/60/20/04/349602004.db2.gz ZFSADNDYJRCFHD-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN COCCCOCC(=O)N[C@H]1C[C@@H]1C ZINC000180299177 538957757 /nfs/dbraw/zinc/95/77/57/538957757.db2.gz PIOKRQCBRTUAPK-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN COCCCOCC(=O)N[C@@H]1C[C@@H]1C ZINC000180299205 538957853 /nfs/dbraw/zinc/95/78/53/538957853.db2.gz PIOKRQCBRTUAPK-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1COCCN1c1cc(CO)nc(Cl)n1 ZINC000144006914 342694198 /nfs/dbraw/zinc/69/41/98/342694198.db2.gz JQBYRSYQPCKLLX-SSDOTTSWSA-N 0 0 243.694 0.847 10 0 BCAERN O=C1CC[C@]2(N1)C(=O)NC[C@@H]2c1ccccc1 ZINC000001662125 342707363 /nfs/dbraw/zinc/70/73/63/342707363.db2.gz KEXRHABLPCVGKB-ZWNOBZJWSA-N 0 0 230.267 0.549 10 0 BCAERN CCCc1cc(N)ccc1S(N)(=O)=O ZINC000083418083 398281503 /nfs/dbraw/zinc/28/15/03/398281503.db2.gz PHMXQILLIDRLSP-UHFFFAOYSA-N 0 0 214.290 0.869 10 0 BCAERN CC1(C)SC[C@H]1N[C@H]1CCOC1=O ZINC000306656782 361865607 /nfs/dbraw/zinc/86/56/07/361865607.db2.gz HJHJCYQDBBBVGR-NKWVEPMBSA-N 0 0 201.291 0.786 10 0 BCAERN OCc1cnc(Sc2nc[nH]n2)nc1 ZINC000126833008 342725964 /nfs/dbraw/zinc/72/59/64/342725964.db2.gz LNARGLDHKCOFPW-UHFFFAOYSA-N 0 0 209.234 0.238 10 0 BCAERN C[C@@H]1CCC[C@@H](S(=O)(=O)CCO)C1 ZINC000306658573 361868382 /nfs/dbraw/zinc/86/83/82/361868382.db2.gz ITBDAZAXIWJHMN-RKDXNWHRSA-N 0 0 206.307 0.972 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000040176521 168384838 /nfs/dbraw/zinc/38/48/38/168384838.db2.gz ZELBPALCFCJXNQ-WPRPVWTQSA-N 0 0 242.319 0.585 10 0 BCAERN OCc1cnn(CCCC2OCCO2)c1 ZINC000145438046 342761585 /nfs/dbraw/zinc/76/15/85/342761585.db2.gz VQVZCZBATHUYBB-UHFFFAOYSA-N 0 0 212.249 0.529 10 0 BCAERN COC(=O)C[C@H](C(=O)OC)C1CCOCC1 ZINC000145814860 342763302 /nfs/dbraw/zinc/76/33/02/342763302.db2.gz LLAMHDGGUPEKEV-VIFPVBQESA-N 0 0 230.260 0.765 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCC[C@@H](C)[C@@H]1C(=O)[O-] ZINC000232018377 342777646 /nfs/dbraw/zinc/77/76/46/342777646.db2.gz TWJXBNUCGHCMMR-KXUCPTDWSA-N 0 0 242.319 0.826 10 0 BCAERN CN1CCO[C@@H](CNC(=O)NC(C)(C)C)C1 ZINC000074902128 342783055 /nfs/dbraw/zinc/78/30/55/342783055.db2.gz MPEZPNCRMTXVHX-VIFPVBQESA-N 0 0 229.324 0.415 10 0 BCAERN CCOC(=O)c1cnn(CF)c1C=O ZINC000148497906 342791365 /nfs/dbraw/zinc/79/13/65/342791365.db2.gz QAVIBDBGTAILGV-UHFFFAOYSA-N 0 0 200.169 0.799 10 0 BCAERN COC(=O)[C@H]1C(=O)CC(C)(C)N(O)C1(C)C ZINC000035644999 342803119 /nfs/dbraw/zinc/80/31/19/342803119.db2.gz UAYSUDOSGQPQSI-MRVPVSSYSA-N 0 0 229.276 0.997 10 0 in-vitro BCAERN COCCOCCNc1csc(=O)[nH]1 ZINC000149685123 342794062 /nfs/dbraw/zinc/79/40/62/342794062.db2.gz MMZPBCJNHYCHQK-UHFFFAOYSA-N 0 0 218.278 0.504 10 0 BCAERN Nc1nnc(CCCc2nnc(N)s2)s1 ZINC000149499732 342794178 /nfs/dbraw/zinc/79/41/78/342794178.db2.gz WNIPOWMSXRXGMP-UHFFFAOYSA-N 0 0 242.333 0.729 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCC(C)(C)O ZINC000188497754 538978570 /nfs/dbraw/zinc/97/85/70/538978570.db2.gz UJEKCXSBXKWRQV-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ccnc2cccnc21 ZINC000624686688 342816266 /nfs/dbraw/zinc/81/62/66/342816266.db2.gz SPEGVOMJLREKBC-JOYOIKCWSA-N 0 0 245.282 0.613 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncncc1Cl ZINC000624686922 342816351 /nfs/dbraw/zinc/81/63/51/342816351.db2.gz NXZAATKTRDPTPY-YUMQZZPRSA-N 0 0 229.667 0.692 10 0 BCAERN COc1ccnc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624678445 342818299 /nfs/dbraw/zinc/81/82/99/342818299.db2.gz FGGBZWQCHKNBBG-JGVFFNPUSA-N 0 0 225.248 0.047 10 0 BCAERN CSc1ccnc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624680892 342818589 /nfs/dbraw/zinc/81/85/89/342818589.db2.gz DZOWSKPEOCICOF-SFYZADRCSA-N 0 0 241.316 0.760 10 0 BCAERN Cc1nnc(N[C@@H]2CCOC[C@@H]2O)nc1C ZINC000624680711 342818694 /nfs/dbraw/zinc/81/86/94/342818694.db2.gz CMMMJBYYLUDYGD-BDAKNGLRSA-N 0 0 224.264 0.050 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@H]2O)nc(C)n1 ZINC000624682553 342819124 /nfs/dbraw/zinc/81/91/24/342819124.db2.gz PBUALPBHMQUXHP-VHSXEESVSA-N 0 0 223.276 0.655 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CCC(=O)N1C ZINC000186929664 538975114 /nfs/dbraw/zinc/97/51/14/538975114.db2.gz LHUUDVWAEJFUEB-DTWKUNHWSA-N 0 0 212.293 0.768 10 0 BCAERN COC1CC(C(=O)N2CCC[C@H](O)[C@H]2C)C1 ZINC000627609793 342806820 /nfs/dbraw/zinc/80/68/20/342806820.db2.gz AQMADECDJQMYNO-SFXRXQKFSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CN(C(=O)CC(=O)N(C)C)CCCO1 ZINC000174538773 361925458 /nfs/dbraw/zinc/92/54/58/361925458.db2.gz FCSZCBROWLVVSC-SECBINFHSA-N 0 0 228.292 0.102 10 0 BCAERN CN(C)S(=O)(=O)CC[C@H]1CCCCNC1=O ZINC000380557928 538990887 /nfs/dbraw/zinc/99/08/87/538990887.db2.gz LIVZIXOQQVVBQA-SECBINFHSA-N 0 0 248.348 0.184 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCC1(C)COC1 ZINC000191655527 538992900 /nfs/dbraw/zinc/99/29/00/538992900.db2.gz RLVKQISGHLLMLM-UWVGGRQHSA-N 0 0 227.304 0.954 10 0 BCAERN CCN1CN(C(=O)N[C@H](C)C(C)C)CC1=O ZINC000191891620 538993266 /nfs/dbraw/zinc/99/32/66/538993266.db2.gz DNSGCPSNDLWSBQ-SECBINFHSA-N 0 0 227.308 0.862 10 0 BCAERN Cc1nnc(Cl)n1[C@@H]1CCS(=O)(=O)C1 ZINC000071052879 361936722 /nfs/dbraw/zinc/93/67/22/361936722.db2.gz LWHCRQZQEVETKD-ZCFIWIBFSA-N 0 0 235.696 0.600 10 0 BCAERN Clc1nncn1C[C@@H]1COCCO1 ZINC000071055787 361939548 /nfs/dbraw/zinc/93/95/48/361939548.db2.gz IRHMUFLNAUGCGY-ZCFIWIBFSA-N 0 0 203.629 0.347 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N(CC)CC)C(=O)[O-] ZINC000036839055 398294604 /nfs/dbraw/zinc/29/46/04/398294604.db2.gz OQXWJKIDPDSOLP-VIFPVBQESA-N 0 0 230.308 0.698 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)N(C)CC(=O)[O-])C1 ZINC000049227523 539008693 /nfs/dbraw/zinc/00/86/93/539008693.db2.gz RZJAESJJFDZLEV-SECBINFHSA-N 0 0 243.307 0.197 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1CC(=O)OC ZINC000050064132 539010256 /nfs/dbraw/zinc/01/02/56/539010256.db2.gz WHYWJHIEMVBNDW-QMMMGPOBSA-N 0 0 215.249 0.187 10 0 BCAERN CCN(CC)c1ncc(CS(N)(=O)=O)s1 ZINC000050349752 539010583 /nfs/dbraw/zinc/01/05/83/539010583.db2.gz REQACTXKLHHIMW-UHFFFAOYSA-N 0 0 249.361 0.778 10 0 BCAERN CCC[NH+]1CCC([C@@H](C)S(N)(=O)=O)CC1 ZINC000050350639 539010590 /nfs/dbraw/zinc/01/05/90/539010590.db2.gz GRHMQDWFQJFDFC-SECBINFHSA-N 0 0 234.365 0.785 10 0 BCAERN NS(=O)(=O)Cc1cc2ccccc2[nH]c1=O ZINC000050350569 539010973 /nfs/dbraw/zinc/01/09/73/539010973.db2.gz SEGUNAVJUWZOAM-UHFFFAOYSA-N 0 0 238.268 0.317 10 0 BCAERN C[C@@H](c1nc2ccccc2n1C)S(N)(=O)=O ZINC000050350156 539010978 /nfs/dbraw/zinc/01/09/78/539010978.db2.gz YFDKCWZEPPIGDU-ZETCQYMHSA-N 0 0 239.300 0.923 10 0 BCAERN CC(C)n1nc(C(=O)[O-])c2c1C[NH2+]CC2 ZINC000107299307 539021032 /nfs/dbraw/zinc/02/10/32/539021032.db2.gz VLICXZVGBCPCRJ-UHFFFAOYSA-N 0 0 209.249 0.808 10 0 BCAERN COC(=O)[C@]1(C(C)C)OC12COCCOC2 ZINC000390472012 539022344 /nfs/dbraw/zinc/02/23/44/539022344.db2.gz HNVJCDIGIABOEX-NSHDSACASA-N 0 0 230.260 0.370 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000634464335 361983698 /nfs/dbraw/zinc/98/36/98/361983698.db2.gz HYSMPTDIHLJQET-UKKRHICBSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1nn([C@@H](C)[C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000710720137 539028008 /nfs/dbraw/zinc/02/80/08/539028008.db2.gz TXUCERRCDCAMCY-FSPLSTOPSA-N 0 0 217.656 0.818 10 0 BCAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])n1cc(Cl)cn1 ZINC000710718317 539028157 /nfs/dbraw/zinc/02/81/57/539028157.db2.gz LINXZWMZTFLCBZ-UJURSFKZSA-N 0 0 203.629 0.509 10 0 BCAERN Cc1nc([C@H](C)NCCC(N)=O)cs1 ZINC000036915628 398297327 /nfs/dbraw/zinc/29/73/27/398297327.db2.gz VRHICPMSFHOKJE-LURJTMIESA-N 0 0 213.306 0.978 10 0 BCAERN COC(=O)CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000042251486 361977707 /nfs/dbraw/zinc/97/77/07/361977707.db2.gz APAKGGOCHHORSB-VHSXEESVSA-N 0 0 213.277 0.803 10 0 BCAERN O=C1CCC[C@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000042397414 361995247 /nfs/dbraw/zinc/99/52/47/361995247.db2.gz ZTMATWQIDOETBJ-SFYZADRCSA-N 0 0 202.275 0.790 10 0 BCAERN O=C(Nc1cc[nH]n1)[C@@H]1CSC(=O)N1 ZINC000042414485 361998874 /nfs/dbraw/zinc/99/88/74/361998874.db2.gz HGRQKRMQFWOQLE-BYPYZUCNSA-N 0 0 212.234 0.173 10 0 BCAERN O=S(=O)(Nc1cc[nH]n1)N1CCCC1 ZINC000042414669 361999228 /nfs/dbraw/zinc/99/92/28/361999228.db2.gz PCTRQHBMYXEOSV-UHFFFAOYSA-N 0 0 216.266 0.162 10 0 BCAERN CC(C)c1cc(NC(=O)[C@H]2CNC(=O)C2)n[nH]1 ZINC000134445878 342854700 /nfs/dbraw/zinc/85/47/00/342854700.db2.gz QEHUFALTGMDIMY-SSDOTTSWSA-N 0 0 236.275 0.608 10 0 BCAERN Cn1nc([C@@H](N)c2cccs2)nc1N ZINC000128324096 346869126 /nfs/dbraw/zinc/86/91/26/346869126.db2.gz BKJQLHVZGBCSMV-LURJTMIESA-N 0 0 209.278 0.507 10 0 BCAERN CCOC(=O)CC[C@H](N)C(=O)OC(C)(C)C ZINC000118446063 342864890 /nfs/dbraw/zinc/86/48/90/342864890.db2.gz HZUJIPYKLAUVCX-QMMMGPOBSA-N 0 0 231.292 0.999 10 0 BCAERN COC(=O)C[C@H](NO)c1ccc(O)cc1 ZINC000308760410 342867582 /nfs/dbraw/zinc/86/75/82/342867582.db2.gz KGJLSRPAUILDFF-VIFPVBQESA-N 0 0 211.217 0.975 10 0 BCAERN O=C1CSC[C@@H]1CCN1CCOCC1 ZINC000134564578 342868618 /nfs/dbraw/zinc/86/86/18/342868618.db2.gz MOAPJHVLWJSBMT-VIFPVBQESA-N 0 0 215.318 0.641 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCO[C@@H]1C ZINC000134597753 342872793 /nfs/dbraw/zinc/87/27/93/342872793.db2.gz DOHCWEQUBGDCBE-HTQZYQBOSA-N 0 0 207.295 0.492 10 0 BCAERN CC[C@H](NC[C@@H]1CN(CC)CCO1)C(=O)OC ZINC000134620289 342873066 /nfs/dbraw/zinc/87/30/66/342873066.db2.gz SPQSAHHTJZFMOP-MNOVXSKESA-N 0 0 244.335 0.248 10 0 BCAERN CCN1CCO[C@H](CNC(=O)COC(C)C)C1 ZINC000134690093 342877549 /nfs/dbraw/zinc/87/75/49/342877549.db2.gz PUWQIIPOCQWTIS-LLVKDONJSA-N 0 0 244.335 0.248 10 0 BCAERN COc1ccc([C@@H](CO)NO)cc1OC ZINC000308944410 342877567 /nfs/dbraw/zinc/87/75/67/342877567.db2.gz FRTBIYNRIJQCFS-MRVPVSSYSA-N 0 0 213.233 0.716 10 0 BCAERN CN(Cc1csc(N)n1)[C@@H]1CCOC1 ZINC000134700748 342877829 /nfs/dbraw/zinc/87/78/29/342877829.db2.gz ZKMTXMUWOUSPKD-MRVPVSSYSA-N 0 0 213.306 0.946 10 0 BCAERN CC(C)(Br)C(=O)Nc1nccnn1 ZINC000165155312 342878053 /nfs/dbraw/zinc/87/80/53/342878053.db2.gz MYTBVJNHQDQCNL-UHFFFAOYSA-N 0 0 245.080 0.984 10 0 BCAERN CCCCNC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000134705317 342878306 /nfs/dbraw/zinc/87/83/06/342878306.db2.gz KRKCMMPGCRLKBC-LLVKDONJSA-N 0 0 243.351 0.806 10 0 BCAERN CS(=O)(=O)Oc1ccc2c(c1)C[NH2+]C2 ZINC000059722710 342857670 /nfs/dbraw/zinc/85/76/70/342857670.db2.gz QVDCGKUQHNZEDF-UHFFFAOYSA-N 0 0 213.258 0.628 10 0 BCAERN CC(C)(C)ON[C@@H]1CCCCNC1=O ZINC000134504402 342859629 /nfs/dbraw/zinc/85/96/29/342859629.db2.gz GZXWUHQTTCOWFR-MRVPVSSYSA-N 0 0 200.282 0.975 10 0 BCAERN CCN1CCO[C@@H](CNc2cc(C)ncn2)C1 ZINC000134510078 342860049 /nfs/dbraw/zinc/86/00/49/342860049.db2.gz HWDMQBVGGWUSMH-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN CN(C)Cc1noc([C@H]2CSCC2=O)n1 ZINC000134765277 342883442 /nfs/dbraw/zinc/88/34/42/342883442.db2.gz VRFXIALNBZHLMO-LURJTMIESA-N 0 0 227.289 0.531 10 0 BCAERN CN(c1nc(N)ns1)[C@@H]1CCOC1 ZINC000134800764 342890698 /nfs/dbraw/zinc/89/06/98/342890698.db2.gz YAFGYXTXBCDCET-RXMQYKEDSA-N 0 0 200.267 0.345 10 0 BCAERN C[C@H]1NCN(C[C@@H]2CCSC2)C1=O ZINC000228628625 398325388 /nfs/dbraw/zinc/32/53/88/398325388.db2.gz BJXVYGAVVGIVJR-SFYZADRCSA-N 0 0 200.307 0.517 10 0 BCAERN C[C@@H]1NCC(=O)N1C[C@@H]1CCSC1 ZINC000228630245 398325421 /nfs/dbraw/zinc/32/54/21/398325421.db2.gz IBSVYMQPDCMPNT-SFYZADRCSA-N 0 0 200.307 0.517 10 0 BCAERN CC(C)(C)OC(=O)CNCCCC(=O)[O-] ZINC000080898270 342929977 /nfs/dbraw/zinc/92/99/77/342929977.db2.gz JELISUHKJFFCGF-UHFFFAOYSA-N 0 0 217.265 0.783 10 0 BCAERN COC(=O)c1cc2ncc(=O)[nH]c2s1 ZINC000116879233 342938388 /nfs/dbraw/zinc/93/83/88/342938388.db2.gz RTMYBRGHPFONAP-UHFFFAOYSA-N 0 0 210.214 0.771 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)C[C@H]2C)O1 ZINC000351817003 136255091 /nfs/dbraw/zinc/25/50/91/136255091.db2.gz VRXQQASCTSYDLJ-DOLQZWNJSA-N 0 0 213.277 0.536 10 0 BCAERN O=CNc1cnc(Br)cn1 ZINC000034534910 346901725 /nfs/dbraw/zinc/90/17/25/346901725.db2.gz KGHRBOMPJKPZFD-UHFFFAOYSA-N 0 0 202.011 0.807 10 0 BCAERN Nc1nc(NCC=C(Cl)Cl)n[nH]1 ZINC000407370926 342956226 /nfs/dbraw/zinc/95/62/26/342956226.db2.gz MBAZWXNVSQKGRW-UHFFFAOYSA-N 0 0 208.052 0.370 10 0 BCAERN O=C([C@H]1CCCOC1)N1CC[C@@H](CCO)C1 ZINC000162402914 349692248 /nfs/dbraw/zinc/69/22/48/349692248.db2.gz YUYZSQSYBFWNDH-QWRGUYRKSA-N 0 0 227.304 0.644 10 0 BCAERN Cc1[nH]nc(CCN2CCOCC2)c1C ZINC000020293702 342981137 /nfs/dbraw/zinc/98/11/37/342981137.db2.gz ZNNKCYDGPKGXRR-UHFFFAOYSA-N 0 0 209.293 0.901 10 0 BCAERN COc1cccc(C)c1S(N)(=O)=O ZINC000034549286 346912398 /nfs/dbraw/zinc/91/23/98/346912398.db2.gz OGXPCXHEVKIXPL-UHFFFAOYSA-N 0 0 201.247 0.651 10 0 BCAERN O=C(CC[C@]1(O)CNC1=O)OCc1ccccc1 ZINC000036427938 342998222 /nfs/dbraw/zinc/99/82/22/342998222.db2.gz ZMBLAQRDDGZPLU-ZDUSSCGKSA-N 0 0 249.266 0.371 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)c2ccc(N)cn2)CC1 ZINC000235279176 342999874 /nfs/dbraw/zinc/99/98/74/342999874.db2.gz FPRCGHLWKPPIIG-SECBINFHSA-N 0 0 249.314 0.897 10 0 BCAERN COC(=O)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000036437420 343000709 /nfs/dbraw/zinc/00/07/09/343000709.db2.gz YTNPPOCODMGVSO-MRVPVSSYSA-N 0 0 211.173 0.801 10 0 BCAERN c1cnn(C2CN(c3ncnc4nc[nH]c43)C2)c1 ZINC000369239333 187220429 /nfs/dbraw/zinc/22/04/29/187220429.db2.gz GCRXCEHQUIATTL-UHFFFAOYSA-N 0 0 241.258 0.611 10 0 BCAERN NC(=O)[C@@H](O)c1ccc(Cl)c(F)c1 ZINC000050977639 343027863 /nfs/dbraw/zinc/02/78/63/343027863.db2.gz KHENRVYMBVDIRG-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN CCOC(C)(C)C(=O)N1CCO[C@H](CO)C1 ZINC000384119285 343051364 /nfs/dbraw/zinc/05/13/64/343051364.db2.gz MHUKRNQNHZFPMW-VIFPVBQESA-N 0 0 231.292 0.021 10 0 BCAERN CC(C)C[C@H](O)[C@H]1CCS(=O)(=O)C1 ZINC000043303862 343043946 /nfs/dbraw/zinc/04/39/46/343043946.db2.gz ADSRXQUJPDHLNR-IUCAKERBSA-N 0 0 206.307 0.828 10 0 BCAERN NC(=S)N1CCO[C@@H]2CCCC[C@H]21 ZINC000043426722 343066886 /nfs/dbraw/zinc/06/68/86/343066886.db2.gz MJOFDMNGFROCIR-HTQZYQBOSA-N 0 0 200.307 0.873 10 0 BCAERN NC(=S)N1CCO[C@H]2CCCC[C@@H]21 ZINC000043426725 343066964 /nfs/dbraw/zinc/06/69/64/343066964.db2.gz MJOFDMNGFROCIR-YUMQZZPRSA-N 0 0 200.307 0.873 10 0 BCAERN CSC[C@@H](C)Nc1cncc(=NN)[nH]1 ZINC000128346215 346923617 /nfs/dbraw/zinc/92/36/17/346923617.db2.gz SMWKNZCYTNDOLP-ZCFIWIBFSA-N 0 0 213.310 0.926 10 0 BCAERN C[NH+](C)CCn1nnc2c1C[C@H](C(=O)[O-])CC2 ZINC000584879915 343080193 /nfs/dbraw/zinc/08/01/93/343080193.db2.gz ASOFOMHEEPOSDC-MRVPVSSYSA-N 0 0 238.291 0.029 10 0 BCAERN COC[C@@]1(C(=O)OC(C)(C)C)CNCCO1 ZINC000584880055 343080316 /nfs/dbraw/zinc/08/03/16/343080316.db2.gz AXYVMFCDAAZBFJ-LLVKDONJSA-N 0 0 231.292 0.333 10 0 BCAERN CC(C)(C)OC(=O)CN1CCCC[C@@H](O)C1=O ZINC000584880110 343080441 /nfs/dbraw/zinc/08/04/41/343080441.db2.gz XMZBNDPTJNSBBU-SECBINFHSA-N 0 0 243.303 0.702 10 0 BCAERN CC1=NN(c2cncc(N)c2)C(=O)[C@@H]1F ZINC000584880412 343080743 /nfs/dbraw/zinc/08/07/43/343080743.db2.gz ZRVBHBURXOWTHZ-MRVPVSSYSA-N 0 0 208.196 0.724 10 0 BCAERN C[C@H](C(N)=O)C(=O)N[C@H](C)c1ccccc1 ZINC000584880764 343081647 /nfs/dbraw/zinc/08/16/47/343081647.db2.gz MSSUZRHEQIPHRC-RKDXNWHRSA-N 0 0 220.272 0.985 10 0 BCAERN CNC(=O)CCc1ccc(C(=O)OC)o1 ZINC000584883457 343086305 /nfs/dbraw/zinc/08/63/05/343086305.db2.gz OFKRKUHRHHADAL-UHFFFAOYSA-N 0 0 211.217 0.745 10 0 BCAERN CC(C)C[C@@]1(C(=O)[O-])[NH2+]CCc2nc[nH]c21 ZINC000584883913 343087280 /nfs/dbraw/zinc/08/72/80/343087280.db2.gz XRAOYMLOEKUBQU-LLVKDONJSA-N 0 0 223.276 0.881 10 0 BCAERN CNC(=O)[C@H](C)NC1N=NC(=S)S1 ZINC000042572147 362009517 /nfs/dbraw/zinc/00/95/17/362009517.db2.gz QCTWDDLXKFVYKG-VKHMYHEASA-N 0 0 218.307 0.373 10 0 BCAERN C[NH+](C)C[C@@H](O)C[C@@]1(C(=O)[O-])CCCOC1 ZINC000309350308 343077383 /nfs/dbraw/zinc/07/73/83/343077383.db2.gz BRLGHGDHWJFPDN-ONGXEEELSA-N 0 0 231.292 0.180 10 0 BCAERN CCOC(=O)[C@@]1(C)NCCc2nc[nH]c21 ZINC000260636606 343077415 /nfs/dbraw/zinc/07/74/15/343077415.db2.gz RUVPMQMRIIQYGM-JTQLQIEISA-N 0 0 209.249 0.334 10 0 BCAERN Cc1ccc(C)c(S(N)(=O)=O)c1N ZINC000039054558 178493468 /nfs/dbraw/zinc/49/34/68/178493468.db2.gz VCRIOKMVNKNMDJ-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN CC(=O)Oc1cccc2c1NC(=O)CO2 ZINC000196586663 187234083 /nfs/dbraw/zinc/23/40/83/187234083.db2.gz PBOIBMDTUGBTQW-UHFFFAOYSA-N 0 0 207.185 0.943 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 ZINC000046131115 187233000 /nfs/dbraw/zinc/23/30/00/187233000.db2.gz PNMMQGATNPFSEY-DTWKUNHWSA-N 0 0 212.293 0.625 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccc(C=O)cc1 ZINC000140115829 343117003 /nfs/dbraw/zinc/11/70/03/343117003.db2.gz JJAOCFJIGKAWPQ-UHFFFAOYSA-N 0 0 228.273 0.717 10 0 BCAERN C[C@@H](NC(=O)c1cccc(=O)[nH]1)C1CC1 ZINC000227878148 136270501 /nfs/dbraw/zinc/27/05/01/136270501.db2.gz RPGVTBGZGYUAFZ-SSDOTTSWSA-N 0 0 206.245 0.903 10 0 BCAERN CC(C)Nc1nc([S@@](C)=O)ncc1C(N)=O ZINC000143572552 343126012 /nfs/dbraw/zinc/12/60/12/343126012.db2.gz HAGZXWJDXAZNQL-INIZCTEOSA-N 0 0 242.304 0.133 10 0 BCAERN CO[C@@]1(C(=O)NCCCCCO)CCOC1 ZINC000344672025 365718523 /nfs/dbraw/zinc/71/85/23/365718523.db2.gz OTNRRAXMFCUAOC-NSHDSACASA-N 0 0 231.292 0.071 10 0 BCAERN c1nc(CNc2ncnc3nc[nH]c32)n[nH]1 ZINC000037920063 343144724 /nfs/dbraw/zinc/14/47/24/343144724.db2.gz BFSFAXYLKXTDAD-UHFFFAOYSA-N 0 0 216.208 0.083 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC(=O)[C@H](C)C(=O)[O-] ZINC000122062958 343158005 /nfs/dbraw/zinc/15/80/05/343158005.db2.gz FOCRUWAZMJIYJX-UWVGGRQHSA-N 0 0 244.335 0.800 10 0 BCAERN CCN1C(=O)[C@@H]2CSCCN2C1=O ZINC000126596880 343170856 /nfs/dbraw/zinc/17/08/56/343170856.db2.gz NLVSZJLVFMMSLO-LURJTMIESA-N 0 0 200.263 0.386 10 0 BCAERN Cc1c(Cc2ccccc2)[nH]c(=O)[nH]c1=O ZINC000006520250 187248631 /nfs/dbraw/zinc/24/86/31/187248631.db2.gz JKIVVHQUQAFAMU-UHFFFAOYSA-N 0 0 216.240 0.962 10 0 BCAERN CC(=O)NCCNc1ccc(F)cc1N ZINC000036746317 187249700 /nfs/dbraw/zinc/24/97/00/187249700.db2.gz VSHQQSXAKKZLJA-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CC(C)N(C)C(=O)CNC(=O)c1ccc(N)cc1 ZINC000019427101 187252278 /nfs/dbraw/zinc/25/22/78/187252278.db2.gz MBYSCOFYUUXUNK-UHFFFAOYSA-N 0 0 249.314 0.865 10 0 BCAERN CC1(C)C[C@@H]([NH3+])[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000033779095 343260984 /nfs/dbraw/zinc/26/09/84/343260984.db2.gz BCNGQKYGMSUIHK-RQJHMYQMSA-N 0 0 216.281 0.667 10 0 in-vitro BCAERN CC(=O)c1ccc2c(c1)CC(=O)N2C(N)=O ZINC000034113290 343264706 /nfs/dbraw/zinc/26/47/06/343264706.db2.gz UDKDRHMZYSHXPG-UHFFFAOYSA-N 0 0 218.212 0.857 10 0 BCAERN O=C1C2=NCCS[C@@H]2[C@H]2CSCCN12 ZINC000015274342 343264946 /nfs/dbraw/zinc/26/49/46/343264946.db2.gz KZRVEKKDKHWZAP-HTRCEHHLSA-N 0 0 228.342 0.500 10 0 BCAERN COc1ccc([C@@H]([NH3+])c2nnn[n-]2)c(OC)c1 ZINC000019729483 187252959 /nfs/dbraw/zinc/25/29/59/187252959.db2.gz XIMBMPDAHGAZMW-SECBINFHSA-N 0 0 235.247 0.265 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1COCCN1 ZINC000083873666 136286780 /nfs/dbraw/zinc/28/67/80/136286780.db2.gz OMGZFASLDCWDOK-UTLUCORTSA-N 0 0 212.293 0.280 10 0 BCAERN CC[C@@H](C)N(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471570 187251938 /nfs/dbraw/zinc/25/19/38/187251938.db2.gz DBQQVDVQKFCHDS-ZCFIWIBFSA-N 0 0 232.309 0.411 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000070265566 343318881 /nfs/dbraw/zinc/31/88/81/343318881.db2.gz KWNQJVAFAMYZRL-SNVBAGLBSA-N 0 0 248.348 0.327 10 0 BCAERN CCOc1ccc(S(N)(=O)=O)cc1F ZINC000036948560 343328357 /nfs/dbraw/zinc/32/83/57/343328357.db2.gz JDVJUGFNIRVULR-UHFFFAOYSA-N 0 0 219.237 0.872 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cccc(OCC(N)=O)c1 ZINC000171054173 343328661 /nfs/dbraw/zinc/32/86/61/343328661.db2.gz NAGZPZINZCZNQA-GZMMTYOYSA-N 0 0 248.282 0.689 10 0 BCAERN C/C=C/C(=O)Nc1cnn(CC(=O)OC)c1 ZINC000038030209 187254605 /nfs/dbraw/zinc/25/46/05/187254605.db2.gz MUMLXHMGRUQWNC-ONEGZZNKSA-N 0 0 223.232 0.571 10 0 BCAERN COC(=O)C(=O)Nc1nc(C)cc(C)n1 ZINC000165432218 343331084 /nfs/dbraw/zinc/33/10/84/343331084.db2.gz LOCSTGFMSUJWMW-UHFFFAOYSA-N 0 0 209.205 0.205 10 0 BCAERN C[C@H](O)CNC(=O)c1ccc2c(c1)CCN2 ZINC000035605717 343300128 /nfs/dbraw/zinc/30/01/28/343300128.db2.gz LFAWYIIATMNLTD-QMMMGPOBSA-N 0 0 220.272 0.765 10 0 BCAERN CN(CCO)C(=O)c1ccc2c(c1)CCN2 ZINC000037809237 343356357 /nfs/dbraw/zinc/35/63/57/343356357.db2.gz XVKRIVVNDSZWSA-UHFFFAOYSA-N 0 0 220.272 0.719 10 0 BCAERN COc1nc(C(OC)OC)ccc1CO ZINC000118847313 343356943 /nfs/dbraw/zinc/35/69/43/343356943.db2.gz PTSJHUSQMQGJDT-UHFFFAOYSA-N 0 0 213.233 0.874 10 0 BCAERN CCc1cnc(CNC(=S)NN)s1 ZINC000234144392 343346324 /nfs/dbraw/zinc/34/63/24/343346324.db2.gz LYOGEKSJUHIXMH-UHFFFAOYSA-N 0 0 216.335 0.543 10 0 BCAERN Nc1c[nH]c(C(=O)N2CCC[C@@H](CO)C2)c1 ZINC000036863706 187258876 /nfs/dbraw/zinc/25/88/76/187258876.db2.gz TZOKBDMWANTCKJ-MRVPVSSYSA-N 0 0 223.276 0.441 10 0 BCAERN Cc1nc(C(=O)N2C[C@@H](F)C[C@H]2CO)c(C)o1 ZINC000348964494 136310991 /nfs/dbraw/zinc/31/09/91/136310991.db2.gz LOONIKXLIBGCJV-IUCAKERBSA-N 0 0 242.250 0.836 10 0 BCAERN COc1ncccc1CNCc1nnc(C)n1C ZINC000037650662 187260298 /nfs/dbraw/zinc/26/02/98/187260298.db2.gz NNKZQKAQEUYKBX-UHFFFAOYSA-N 0 0 247.302 0.817 10 0 BCAERN Cc1ccc(C)c(OS(N)(=O)=O)c1 ZINC000219925871 343392170 /nfs/dbraw/zinc/39/21/70/343392170.db2.gz RWDVXNAEQCQHIX-UHFFFAOYSA-N 0 0 201.247 0.886 10 0 BCAERN O=C1CCc2cc(-n3cnnn3)ccc21 ZINC000039952307 343393736 /nfs/dbraw/zinc/39/37/36/343393736.db2.gz FZYKWZHAQLCFPL-UHFFFAOYSA-N 0 0 200.201 0.791 10 0 BCAERN COC1(C)CCC2(CC1)NC(=O)NC2=O ZINC000202343863 343423244 /nfs/dbraw/zinc/42/32/44/343423244.db2.gz DTTPCLCZWZZBLK-UHFFFAOYSA-N 0 0 212.249 0.544 10 0 BCAERN COC(=O)Cc1ccc2c(c1)CC(=O)N2 ZINC000040434596 343403133 /nfs/dbraw/zinc/40/31/33/343403133.db2.gz KTOPVPVMLRSPHW-UHFFFAOYSA-N 0 0 205.213 0.897 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CCN(Cc2ccccc2)C1 ZINC000040448701 343403956 /nfs/dbraw/zinc/40/39/56/343403956.db2.gz LIXSTZLQICRVBW-GFCCVEGCSA-N 0 0 234.299 0.793 10 0 BCAERN C=CC(=O)Nc1cc(-n2cnnn2)ccc1F ZINC000037790021 187260543 /nfs/dbraw/zinc/26/05/43/187260543.db2.gz SYIBZNGCVFEQEN-UHFFFAOYSA-N 0 0 233.206 0.926 10 0 BCAERN C[NH+](C)CCc1ncc(Br)c(=O)[n-]1 ZINC000167759894 346937286 /nfs/dbraw/zinc/93/72/86/346937286.db2.gz AWWVWZHQJLSYMO-UHFFFAOYSA-N 0 0 246.108 0.637 10 0 BCAERN CC(C)[C@H](CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-])[NH+](C)C ZINC000037792144 187260888 /nfs/dbraw/zinc/26/08/88/187260888.db2.gz WRFHWAKFGMOKHV-UTLUCORTSA-N 0 0 242.319 0.410 10 0 BCAERN COCC(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000082276438 343438453 /nfs/dbraw/zinc/43/84/53/343438453.db2.gz LKZZLPJRZSVTBM-SNVBAGLBSA-N 0 0 223.276 0.730 10 0 BCAERN O=C([C@H]1CCC(=O)NC1)N1C[C@H]2CCC[C@@H]21 ZINC000349374076 136343507 /nfs/dbraw/zinc/34/35/07/136343507.db2.gz YCRSGZWRFJNCSI-AEJSXWLSSA-N 0 0 222.288 0.524 10 0 BCAERN O=C([C@H]1CCC(=O)NC1)N1C[C@@H]2CCC[C@@H]21 ZINC000349374077 136343837 /nfs/dbraw/zinc/34/38/37/136343837.db2.gz YCRSGZWRFJNCSI-GUBZILKMSA-N 0 0 222.288 0.524 10 0 BCAERN CN(c1ccncc1N)S(C)(=O)=O ZINC000042140865 343429774 /nfs/dbraw/zinc/42/97/74/343429774.db2.gz UULBWLSCMCVFRQ-UHFFFAOYSA-N 0 0 201.251 0.060 10 0 BCAERN COC(=O)C(=O)Nc1cnn(C(C)C)c1 ZINC000165484025 343448444 /nfs/dbraw/zinc/44/84/44/343448444.db2.gz KIMCSNMFSGLQSE-UHFFFAOYSA-N 0 0 211.221 0.576 10 0 BCAERN O=c1[nH]c2c(Br)c[nH]c2c(=O)[nH]1 ZINC000001709547 136364785 /nfs/dbraw/zinc/36/47/85/136364785.db2.gz VGTQTXDPTYNVJJ-UHFFFAOYSA-N 0 0 230.021 0.307 10 0 BCAERN CC(C)N(CCCO)C(=O)[C@@H]1CC(=O)N(C)C1 ZINC000038098693 187262555 /nfs/dbraw/zinc/26/25/55/187262555.db2.gz IOWGHPFDAYTOHW-SNVBAGLBSA-N 0 0 242.319 0.084 10 0 BCAERN CC(C)N(CCCO)C(=O)CCn1cncn1 ZINC000038099616 187262589 /nfs/dbraw/zinc/26/25/89/187262589.db2.gz NHHIRVYSYRHPTK-UHFFFAOYSA-N 0 0 240.307 0.288 10 0 BCAERN OCC[NH+]1CCC(c2ccnnc2)CC1 ZINC000616619082 343523194 /nfs/dbraw/zinc/52/31/94/343523194.db2.gz BLEVTVXTDTVBPA-UHFFFAOYSA-N 0 0 207.277 0.648 10 0 BCAERN C[C@@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C ZINC000039091303 187263252 /nfs/dbraw/zinc/26/32/52/187263252.db2.gz ZITVZMOAHYMMJY-WDSKDSINSA-N 0 0 201.222 0.825 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](OC(F)(F)F)C1 ZINC000616646345 343530566 /nfs/dbraw/zinc/53/05/66/343530566.db2.gz NXRJQAONTUXBOM-YFKPBYRVSA-N 0 0 249.210 0.141 10 0 BCAERN OCCN1CCOC[C@@H](c2cnoc2)C1 ZINC000616660005 343532730 /nfs/dbraw/zinc/53/27/30/343532730.db2.gz IMTDHDFFCDMVIP-JTQLQIEISA-N 0 0 212.249 0.083 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccon2)C1 ZINC000616663355 343533249 /nfs/dbraw/zinc/53/32/49/343533249.db2.gz KRARNTVCOSPALM-SSDOTTSWSA-N 0 0 211.221 0.169 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](n2ccnc2)CC1 ZINC000616666498 343533876 /nfs/dbraw/zinc/53/38/76/343533876.db2.gz LUMQBVZFZWGSSE-VIFPVBQESA-N 0 0 245.304 0.064 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cc[nH]n2)CC1 ZINC000616665928 343533954 /nfs/dbraw/zinc/53/39/54/343533954.db2.gz CZAWPUDLSWRNSN-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccnnc2)CC1 ZINC000616665988 343533982 /nfs/dbraw/zinc/53/39/82/343533982.db2.gz FDJPNTUDXFQBMX-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ccno2)CC1 ZINC000616666792 343534088 /nfs/dbraw/zinc/53/40/88/343534088.db2.gz WRXGMTZWBWNMMP-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN CO[C@@](C)(CO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000616688203 343537108 /nfs/dbraw/zinc/53/71/08/343537108.db2.gz NDYGXVLBXYLZAR-DTHBNOIPSA-N 0 0 227.304 0.546 10 0 BCAERN CC(C)(C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040482017 187264095 /nfs/dbraw/zinc/26/40/95/187264095.db2.gz UBBYQSGMYIQZAJ-HTQZYQBOSA-N 0 0 228.292 0.354 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)C[C@H](O)C(C)(C)C ZINC000379490333 343565198 /nfs/dbraw/zinc/56/51/98/343565198.db2.gz PFDXNRVXIUDXEJ-YUMQZZPRSA-N 0 0 203.282 0.798 10 0 BCAERN CCC[C@H]1SCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000135034910 343565450 /nfs/dbraw/zinc/56/54/50/343565450.db2.gz XHXWKMYPPARFOU-WCBMZHEXSA-N 0 0 242.344 0.824 10 0 BCAERN CN1C(=O)C=C(I)C1=O ZINC000204789016 343591338 /nfs/dbraw/zinc/59/13/38/343591338.db2.gz ALIXOUBSMZVKRM-UHFFFAOYSA-N 0 0 236.996 0.304 10 0 BCAERN COc1nscc1Cn1cc(N)nn1 ZINC000712212638 537785935 /nfs/dbraw/zinc/78/59/35/537785935.db2.gz POQOMZJZZRIGHI-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN CN(C)S(=O)(=O)n1ccnc1C(C)(C)C ZINC000205248914 343620620 /nfs/dbraw/zinc/62/06/20/343620620.db2.gz MAYOBLDZDRLCHA-UHFFFAOYSA-N 0 0 231.321 0.835 10 0 BCAERN CCN1C2=NCCN2c2ccc(N)cc2C1=O ZINC000049453347 343598567 /nfs/dbraw/zinc/59/85/67/343598567.db2.gz ZLMVSFZNNHXWKE-UHFFFAOYSA-N 0 0 230.271 0.921 10 0 BCAERN Oc1c[nH]c(Nc2ccc3c(c2)OCO3)n1 ZINC000049474088 343599417 /nfs/dbraw/zinc/59/94/17/343599417.db2.gz IQVFLVLWCBBGIH-UHFFFAOYSA-N 0 0 219.200 0.313 10 0 BCAERN COCNC(=O)C1(NC(=O)OC(C)(C)C)CC1 ZINC000167732832 343605395 /nfs/dbraw/zinc/60/53/95/343605395.db2.gz SQZHHZXXDLBAGO-UHFFFAOYSA-N 0 0 244.291 0.764 10 0 BCAERN Cn1cccc1C(=O)CN1CCCC1=O ZINC000050127603 343610230 /nfs/dbraw/zinc/61/02/30/343610230.db2.gz RBMAJXWLWHOOOB-UHFFFAOYSA-N 0 0 206.245 0.830 10 0 BCAERN COc1ccc(C(=O)OCN(C)C=O)cc1 ZINC000205031422 343613391 /nfs/dbraw/zinc/61/33/91/343613391.db2.gz PBPYYXKHHAZUAJ-UHFFFAOYSA-N 0 0 223.228 0.898 10 0 BCAERN CC1(C)C[C@@]1(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000620080415 343642428 /nfs/dbraw/zinc/64/24/28/343642428.db2.gz NWERJXHZGJFZPD-RDDDGLTNSA-N 0 0 210.277 0.427 10 0 BCAERN CCCNC(=O)N[C@@H]1CCCC[C@@H]1O ZINC000052003023 343631191 /nfs/dbraw/zinc/63/11/91/343631191.db2.gz HAUZXDNUGHGCHP-BDAKNGLRSA-N 0 0 200.282 0.999 10 0 BCAERN [NH3+][C@@H](CS[C@H]1CCC(=O)C1)C(=O)[O-] ZINC000206217551 343677000 /nfs/dbraw/zinc/67/70/00/343677000.db2.gz CJNBZWKGOUAXQM-BQBZGAKWSA-N 0 0 203.263 0.253 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1ncncc1C#N ZINC000379911736 343653425 /nfs/dbraw/zinc/65/34/25/343653425.db2.gz NDSYSOGGNRMLJM-IONNQARKSA-N 0 0 204.233 0.359 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1ncncc1C#N ZINC000379911734 343653471 /nfs/dbraw/zinc/65/34/71/343653471.db2.gz NDSYSOGGNRMLJM-APPZFPTMSA-N 0 0 204.233 0.359 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](O)C2)O1 ZINC000087917295 343665768 /nfs/dbraw/zinc/66/57/68/343665768.db2.gz PPCJWTQAORIUIL-KXUCPTDWSA-N 0 0 213.277 0.537 10 0 BCAERN COC(=O)c1nnc([C@@H]2CCCOC2)o1 ZINC000165550707 343691226 /nfs/dbraw/zinc/69/12/26/343691226.db2.gz MFXAUEGNVJWWKK-ZCFIWIBFSA-N 0 0 212.205 0.750 10 0 BCAERN CC(C)(NC1=NCCCS1)C(N)=O ZINC000045108743 187269496 /nfs/dbraw/zinc/26/94/96/187269496.db2.gz LQJFHPNAHPRKFM-UHFFFAOYSA-N 0 0 201.295 0.333 10 0 BCAERN CC1(C)C[C@H]1NC(=O)[C@@H]1CSCN1 ZINC000045136415 187269621 /nfs/dbraw/zinc/26/96/21/187269621.db2.gz BOWWIYGFUFDZJS-NKWVEPMBSA-N 0 0 200.307 0.564 10 0 BCAERN CCC[C@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093292 343704825 /nfs/dbraw/zinc/70/48/25/343704825.db2.gz GYYONOGFHRUEGI-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN C[NH2+][C@@](Cn1ccnc1)(C(=O)[O-])C1CC1 ZINC000068943058 537803285 /nfs/dbraw/zinc/80/32/85/537803285.db2.gz FTOOPRHHAZBGHF-SNVBAGLBSA-N 0 0 209.249 0.336 10 0 BCAERN NN[C@H](c1cnns1)c1cccnc1 ZINC000128364294 346963092 /nfs/dbraw/zinc/96/30/92/346963092.db2.gz OFFJJVLPPXZTKU-QMMMGPOBSA-N 0 0 207.262 0.486 10 0 BCAERN COc1ccc2c(c1)NCCS2(=O)=O ZINC000107153760 343710193 /nfs/dbraw/zinc/71/01/93/343710193.db2.gz NJXBHHZZOWHCHL-UHFFFAOYSA-N 0 0 213.258 0.894 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCC[C@@H](O)C1)n1cccn1 ZINC000620195742 343713013 /nfs/dbraw/zinc/71/30/13/343713013.db2.gz SUNNWWWEVMTGCF-OUAUKWLOSA-N 0 0 237.303 0.864 10 0 BCAERN CN(C)CC(=O)Nc1ccnc(Cl)n1 ZINC000234243454 343747950 /nfs/dbraw/zinc/74/79/50/343747950.db2.gz IQAWCWWDGJVDPG-UHFFFAOYSA-N 0 0 214.656 0.630 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCO[C@@H]2C)[C@H]1C(=O)[O-] ZINC000299909750 349858278 /nfs/dbraw/zinc/85/82/78/349858278.db2.gz KRSXZTQLDGTFMN-ZYUZMQFOSA-N 0 0 213.277 0.959 10 0 BCAERN Cc1noc2ncnc(N3CC=CCN3)c12 ZINC000624417299 343780843 /nfs/dbraw/zinc/78/08/43/343780843.db2.gz IOAWUUMIEFNDNT-UHFFFAOYSA-N 0 0 217.232 0.807 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@]1(C)CCC[NH2+]C1)C(=O)[O-] ZINC000062858394 187273847 /nfs/dbraw/zinc/27/38/47/187273847.db2.gz HTRREXOMZKXKQE-CABZTGNLSA-N 0 0 242.319 0.602 10 0 BCAERN CNc1nnc(-c2snnc2C)n1C ZINC000159014039 346970853 /nfs/dbraw/zinc/97/08/53/346970853.db2.gz UJIJGAPZVGSKBR-UHFFFAOYSA-N 0 0 210.266 0.684 10 0 BCAERN CC(C)([NH3+])C(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501443 187275066 /nfs/dbraw/zinc/27/50/66/187275066.db2.gz JFVBXXGADXPLEC-YUMQZZPRSA-N 0 0 228.292 0.483 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)NCCCC[NH+](C)C ZINC000071165784 187275497 /nfs/dbraw/zinc/27/54/97/187275497.db2.gz KZZKZPFUNGAVBH-KTKRTIGZSA-N 0 0 242.319 0.865 10 0 BCAERN CCN(CC)C(=O)Cn1cc(C)c(N)n1 ZINC000069760254 537831718 /nfs/dbraw/zinc/83/17/18/537831718.db2.gz DNFAZCOQEVQQKF-UHFFFAOYSA-N 0 0 210.281 0.642 10 0 BCAERN CCc1cc(NC(=O)[C@@H]2CNC(=O)C2)n[nH]1 ZINC000157002325 343892974 /nfs/dbraw/zinc/89/29/74/343892974.db2.gz ZOXIPMWHGQFGOK-LURJTMIESA-N 0 0 222.248 0.047 10 0 BCAERN O=C([O-])C(=O)c1nc2c(s1)C[NH2+]CC2 ZINC000075866028 187278768 /nfs/dbraw/zinc/27/87/68/187278768.db2.gz SIWNUPJDYBPPDG-UHFFFAOYSA-N 0 0 212.230 0.056 10 0 BCAERN Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)n1C ZINC000334711494 343902691 /nfs/dbraw/zinc/90/26/91/343902691.db2.gz SDSXLSAZTWJRDE-UWVGGRQHSA-N 0 0 240.278 0.878 10 0 BCAERN CCCCNC(=O)Cn1cc(C)c(N)n1 ZINC000069760375 537832477 /nfs/dbraw/zinc/83/24/77/537832477.db2.gz HXJVOKMZEAVWPZ-UHFFFAOYSA-N 0 0 210.281 0.690 10 0 BCAERN Cc1cn(CCC(=O)NC2CC2)nc1N ZINC000069760311 537832509 /nfs/dbraw/zinc/83/25/09/537832509.db2.gz DAJPCYRDRFORAS-UHFFFAOYSA-N 0 0 208.265 0.442 10 0 BCAERN Cc1cn(CCN2CCOCC2)nc1N ZINC000069760307 537832581 /nfs/dbraw/zinc/83/25/81/537832581.db2.gz LTSCNNHFIIHKAB-UHFFFAOYSA-N 0 0 210.281 0.106 10 0 BCAERN CCS(=O)(=O)CCn1cc(Cl)c(N)n1 ZINC000069759585 537832757 /nfs/dbraw/zinc/83/27/57/537832757.db2.gz CXWKUKPFWDQKBS-UHFFFAOYSA-N 0 0 237.712 0.553 10 0 BCAERN CN1C(=O)C[C@H](NC/C=C/Cl)C1=O ZINC000234311381 343940328 /nfs/dbraw/zinc/94/03/28/343940328.db2.gz ALPANHMWHVLMGW-SZKDQXIBSA-N 0 0 202.641 0.086 10 0 BCAERN O=C1C[C@@H](O)CN1CCc1cscn1 ZINC000069973142 343945602 /nfs/dbraw/zinc/94/56/02/343945602.db2.gz DIXUDTXVPCFXFR-MRVPVSSYSA-N 0 0 212.274 0.279 10 0 BCAERN O=C([O-])[C@H]1[C@H](O)CC[N@@H+]1Cc1ccccc1 ZINC000076648778 187279912 /nfs/dbraw/zinc/27/99/12/187279912.db2.gz NMFSENWRAKBHIW-GHMZBOCLSA-N 0 0 221.256 0.706 10 0 BCAERN C[C@H]1OCC[C@@H]1N(C)C(=O)C(C)(C)O ZINC000235685564 344043588 /nfs/dbraw/zinc/04/35/88/344043588.db2.gz CPXOTQCQABKKSI-SFYZADRCSA-N 0 0 201.266 0.393 10 0 BCAERN NC(=O)CSc1cc(N)cc(F)c1 ZINC000070588940 343953066 /nfs/dbraw/zinc/95/30/66/343953066.db2.gz ODTHODQZNFLQFI-UHFFFAOYSA-N 0 0 200.238 0.985 10 0 BCAERN NN=c1[nH]cc(COC2COC2)s1 ZINC000165703021 343964877 /nfs/dbraw/zinc/96/48/77/343964877.db2.gz JLXMGONCPXUTPI-UHFFFAOYSA-N 0 0 201.251 0.344 10 0 BCAERN CC[C@@H](C(=O)OC)N1CCC[C@@H](NC(C)=O)C1 ZINC000249718642 362289915 /nfs/dbraw/zinc/28/99/15/362289915.db2.gz KUEUZODQCWZOCA-MNOVXSKESA-N 0 0 242.319 0.539 10 0 BCAERN Cn1ccc(C[C@]2(C(=O)[O-])CCC[NH2+]2)n1 ZINC000215594057 349900100 /nfs/dbraw/zinc/90/01/00/349900100.db2.gz NRLPRULWWCPHQZ-JTQLQIEISA-N 0 0 209.249 0.169 10 0 BCAERN CC(=O)N1CCC2(C1)CC[NH+](CC(=O)[O-])CC2 ZINC000095082794 187286850 /nfs/dbraw/zinc/28/68/50/187286850.db2.gz SABKTYMNZIREPX-UHFFFAOYSA-N 0 0 240.303 0.405 10 0 BCAERN NC(=O)c1cccnc1NCC(F)F ZINC000098000878 344108854 /nfs/dbraw/zinc/10/88/54/344108854.db2.gz KQGRSDDRQWPBJR-UHFFFAOYSA-N 0 0 201.176 0.858 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](CCO)C1 ZINC000216221548 344091600 /nfs/dbraw/zinc/09/16/00/344091600.db2.gz VAICOJROKXVFNV-SECBINFHSA-N 0 0 221.322 0.431 10 0 BCAERN COc1ncc(C(N)=O)cc1OC1CC1 ZINC000095731270 187287908 /nfs/dbraw/zinc/28/79/08/187287908.db2.gz JEWOATXXFOMTIO-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN CCC[C@H]([NH3+])c1nnc2c(=O)n(C)ccn21 ZINC000616570087 344172793 /nfs/dbraw/zinc/17/27/93/344172793.db2.gz BRRADXZJOSKSMO-ZETCQYMHSA-N 0 0 221.264 0.228 10 0 BCAERN Cc1cc(N)sc1-c1nnc(N)n1N ZINC000127308695 344128541 /nfs/dbraw/zinc/12/85/41/344128541.db2.gz MLTABXOUXSFFMP-UHFFFAOYSA-N 0 0 210.266 0.193 10 0 BCAERN CN(CCO)C(=O)c1cc(Cl)c(N)cc1O ZINC000215532841 344128656 /nfs/dbraw/zinc/12/86/56/344128656.db2.gz PVQXOIQSOFFKSX-UHFFFAOYSA-N 0 0 244.678 0.692 10 0 BCAERN COCN1c2ccc(F)cc2C(=O)C1=O ZINC000306368438 344133972 /nfs/dbraw/zinc/13/39/72/344133972.db2.gz HPQXDCAPEBMPJG-UHFFFAOYSA-N 0 0 209.176 0.959 10 0 BCAERN O=C([C@H]1COCCN1)N1CCCC(F)(F)CC1 ZINC000634737692 344136080 /nfs/dbraw/zinc/13/60/80/344136080.db2.gz XLAKLIGYLPEGSQ-SECBINFHSA-N 0 0 248.273 0.623 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@@]12CCCOC2 ZINC000234585906 344154008 /nfs/dbraw/zinc/15/40/08/344154008.db2.gz PYHQDBVXNJQBIH-HTQZYQBOSA-N 0 0 206.625 0.674 10 0 BCAERN COCC(=O)Nc1cc(Cl)ncn1 ZINC000234585268 344154087 /nfs/dbraw/zinc/15/40/87/344154087.db2.gz CBEFUAHDCJFGME-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN COC(=O)c1cnc(N[C@H]2CCO[C@@H]2C)cn1 ZINC000234597349 344155208 /nfs/dbraw/zinc/15/52/08/344155208.db2.gz HHFDUXVNTNJLTC-SFYZADRCSA-N 0 0 237.259 0.853 10 0 BCAERN COC1CC([N@@H+]2CC[C@H](C(=O)[O-])[C@@H]2C)C1 ZINC000234616293 344156958 /nfs/dbraw/zinc/15/69/58/344156958.db2.gz CCIPFPICKIIQSR-NFTFJBJSSA-N 0 0 213.277 0.959 10 0 BCAERN CCSCCN1CCO[C@@H](CO)C1 ZINC000129633387 344214981 /nfs/dbraw/zinc/21/49/81/344214981.db2.gz LYTHDDRDJUKLQT-SECBINFHSA-N 0 0 205.323 0.433 10 0 BCAERN CS(=O)(=O)NCc1cccc(Cl)n1 ZINC000306501595 344220385 /nfs/dbraw/zinc/22/03/85/344220385.db2.gz GVMIDSDWWUXMKH-UHFFFAOYSA-N 0 0 220.681 0.784 10 0 BCAERN C=CC(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616573796 344186164 /nfs/dbraw/zinc/18/61/64/344186164.db2.gz TXHQUEKOASIWBC-VIFPVBQESA-N 0 0 226.276 0.213 10 0 BCAERN CO[C@H](Cn1cc(N)ccc1=O)C1CC1 ZINC000400157160 537841560 /nfs/dbraw/zinc/84/15/60/537841560.db2.gz HRYUHDVMIUZXGR-SNVBAGLBSA-N 0 0 208.261 0.856 10 0 BCAERN COC1CC(Nc2nc(N)ns2)C1 ZINC000234780311 344253617 /nfs/dbraw/zinc/25/36/17/344253617.db2.gz FWZDAKGQLQRXDY-UHFFFAOYSA-N 0 0 200.267 0.710 10 0 BCAERN Cc1cnccc1CSC[C@H](O)CO ZINC000600528882 344258365 /nfs/dbraw/zinc/25/83/65/344258365.db2.gz IZVUBCXWXWMNBL-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN OC[C@@H](O)CSCCOC1CCOCC1 ZINC000600537601 344262976 /nfs/dbraw/zinc/26/29/76/344262976.db2.gz QYZSXBFRCLWSKE-SECBINFHSA-N 0 0 236.333 0.268 10 0 BCAERN COC(=O)C(=O)N1CCSC[C@H]1C ZINC000159264332 349907064 /nfs/dbraw/zinc/90/70/64/349907064.db2.gz QXOGCQSQMOPPFC-ZCFIWIBFSA-N 0 0 203.263 0.123 10 0 BCAERN COC(=O)C(=O)N1C[C@@H](C)S[C@H](C)C1 ZINC000159265600 349907194 /nfs/dbraw/zinc/90/71/94/349907194.db2.gz OMLUGCHDPMVKOD-RNFRBKRXSA-N 0 0 217.290 0.512 10 0 BCAERN O=C([O-])[C@H]1C[C@H](Oc2ccccc2)C[NH2+]1 ZINC000034226361 344321481 /nfs/dbraw/zinc/32/14/81/344321481.db2.gz RWSHAZYNUOFZMI-VHSXEESVSA-N 0 0 207.229 0.881 10 0 BCAERN CSC[C@H](C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000600593853 344333383 /nfs/dbraw/zinc/33/33/83/344333383.db2.gz UXNBWSPDYZHOBL-CIUDSAMLSA-N 0 0 233.333 0.252 10 0 BCAERN NS(=O)(=O)Nc1cccc(C=O)c1 ZINC000236285851 344334138 /nfs/dbraw/zinc/33/41/38/344334138.db2.gz MCYFRWWKUMXSND-UHFFFAOYSA-N 0 0 200.219 0.115 10 0 BCAERN CSCCC(=O)NCC1CC(O)C1 ZINC000084446815 344432247 /nfs/dbraw/zinc/43/22/47/344432247.db2.gz INEKCANIKKTXLM-UHFFFAOYSA-N 0 0 203.307 0.627 10 0 BCAERN CO[C@@H]1C[C@H](NC(=S)NN)C1(C)C ZINC000234854565 344393385 /nfs/dbraw/zinc/39/33/85/344393385.db2.gz BHXLSDDJPXGWRC-NTSWFWBYSA-N 0 0 203.311 0.138 10 0 BCAERN Cc1nnc([C@@H]2CCCCS2(=O)=O)[nH]1 ZINC000167777513 347048025 /nfs/dbraw/zinc/04/80/25/347048025.db2.gz PDCWXZMPBLVAOO-ZETCQYMHSA-N 0 0 215.278 0.753 10 0 BCAERN Cc1nccnc1NC[C@@H]1C[NH2+]CCO1 ZINC000214538984 344418562 /nfs/dbraw/zinc/41/85/62/344418562.db2.gz YUOCWJILVOOLSZ-VIFPVBQESA-N 0 0 208.265 0.185 10 0 BCAERN NC(=O)Cc1ccc(OCCn2ccnc2)cc1 ZINC000029219073 344505046 /nfs/dbraw/zinc/50/50/46/344505046.db2.gz SHLWLBHMHOMUIY-UHFFFAOYSA-N 0 0 245.282 0.990 10 0 BCAERN O[C@@H]1CCOC[C@@H]1OC[C@@H]1CCOC1 ZINC000217043105 344458704 /nfs/dbraw/zinc/45/87/04/344458704.db2.gz LVZOMEXNEOQWKG-BBBLOLIVSA-N 0 0 202.250 0.189 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ncco2)C1 ZINC000616611370 344493942 /nfs/dbraw/zinc/49/39/42/344493942.db2.gz CYBAFTFZIIGPIK-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN COC(=O)c1cncc(N[C@@H]2C[C@H]2CO)n1 ZINC000381317808 344495401 /nfs/dbraw/zinc/49/54/01/344495401.db2.gz NQVQIZYJUCVOTJ-NKWVEPMBSA-N 0 0 223.232 0.056 10 0 BCAERN COC(=O)C(=O)c1ccccc1OC(C)=O ZINC000381607327 344524787 /nfs/dbraw/zinc/52/47/87/344524787.db2.gz QTJDQLQGOGPQHS-UHFFFAOYSA-N 0 0 222.196 0.968 10 0 BCAERN C[C@]1(O)CCC[N@H+](C/C=C/C(=O)[O-])CC1 ZINC000230357903 344536961 /nfs/dbraw/zinc/53/69/61/344536961.db2.gz NUPJJHDYQYQGPT-FWEMWIAWSA-N 0 0 213.277 0.864 10 0 BCAERN COC(=O)/C=C/N1CCC[C@](C)(O)CC1 ZINC000230357833 344537270 /nfs/dbraw/zinc/53/72/70/344537270.db2.gz APSWLWGOABHGJH-VUQUXZKVSA-N 0 0 213.277 0.910 10 0 BCAERN NC(=O)CN1CC[C@@H](Oc2cccnc2)C1 ZINC000152476219 344575170 /nfs/dbraw/zinc/57/51/70/344575170.db2.gz OHQOEZFYQDLFGH-SNVBAGLBSA-N 0 0 221.260 0.020 10 0 BCAERN CCOC(=O)Cc1cc(N)c(C#N)cn1 ZINC000396052899 344590018 /nfs/dbraw/zinc/59/00/18/344590018.db2.gz HEKWTHSKTLTXRZ-UHFFFAOYSA-N 0 0 205.217 0.471 10 0 BCAERN CCOC(=O)Cc1ncc(C#N)cc1N ZINC000396063938 344592744 /nfs/dbraw/zinc/59/27/44/344592744.db2.gz ZCRAGCDAWLAGCP-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CC(C)(NC(=O)C[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000042171678 187291759 /nfs/dbraw/zinc/29/17/59/187291759.db2.gz CBPYXSNDAZQQCH-SSDOTTSWSA-N 0 0 214.265 0.108 10 0 BCAERN Nc1c[nH]c(C(=O)N2CCC[C@@H]2CO)c1 ZINC000042433050 187291847 /nfs/dbraw/zinc/29/18/47/187291847.db2.gz XRJXRALLAGOULW-MRVPVSSYSA-N 0 0 209.249 0.194 10 0 BCAERN CCNC(=O)[C@H](C)Nc1ncc(N)s1 ZINC000226734577 344584329 /nfs/dbraw/zinc/58/43/29/344584329.db2.gz UPARFWAXUCVQFE-YFKPBYRVSA-N 0 0 214.294 0.662 10 0 BCAERN COc1c(F)cc(F)c(S(N)(=O)=O)c1F ZINC000396122629 344609058 /nfs/dbraw/zinc/60/90/58/344609058.db2.gz XDPMPANBGRTPMA-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN COC(=O)c1c(C#N)ccc(C=O)c1O ZINC000396137486 344614213 /nfs/dbraw/zinc/61/42/13/344614213.db2.gz OWIKCANVMTVQPU-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1cc(C#N)c(CO)cc1F ZINC000396142186 344616412 /nfs/dbraw/zinc/61/64/12/344616412.db2.gz HSPLDAAONOOWPJ-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1cc(C#N)cc(F)c1CO ZINC000396142989 344616759 /nfs/dbraw/zinc/61/67/59/344616759.db2.gz KSTKRBLBAXJKGX-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1cc(C#N)c(F)cc1CO ZINC000396143356 344617024 /nfs/dbraw/zinc/61/70/24/344617024.db2.gz MHSIMCJCACBBAP-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN Cc1ccc(F)c(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000396102141 344602826 /nfs/dbraw/zinc/60/28/26/344602826.db2.gz IFRNAAJSWRKLJS-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1cc(S(N)(=O)=O)cc(F)c1[N+](=O)[O-] ZINC000396104067 344602926 /nfs/dbraw/zinc/60/29/26/344602926.db2.gz LGMFFBAUAXUMMB-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1c([N+](=O)[O-])ccc(F)c1S(N)(=O)=O ZINC000396106425 344603239 /nfs/dbraw/zinc/60/32/39/344603239.db2.gz QKWXACMRWUWTQF-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1cc(F)c(S(N)(=O)=O)c(F)c1F ZINC000396112028 344605595 /nfs/dbraw/zinc/60/55/95/344605595.db2.gz AQQAJUUIPFRSPR-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN COc1cc(S(N)(=O)=O)cc(F)c1OC ZINC000396116414 344606961 /nfs/dbraw/zinc/60/69/61/344606961.db2.gz CXJHPIYODBLAEC-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COc1cc(F)cc(OC)c1S(N)(=O)=O ZINC000396118582 344608136 /nfs/dbraw/zinc/60/81/36/344608136.db2.gz HOCKJXOHXVBLTB-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN CN(Cc1cnn(C)c1)[C@H]1CCCC1=O ZINC000050152950 344650093 /nfs/dbraw/zinc/65/00/93/344650093.db2.gz HDGZMJSPVMYZGJ-JTQLQIEISA-N 0 0 207.277 0.974 10 0 BCAERN C[C@@H]1C[C@@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])CN1C ZINC000127799898 344654638 /nfs/dbraw/zinc/65/46/38/344654638.db2.gz ZBLFFZUDQSCTDY-OPRDCNLKSA-N 0 0 212.293 0.628 10 0 BCAERN [NH3+]C[C@@H](O)c1nc(Br)cs1 ZINC000127819012 344659808 /nfs/dbraw/zinc/65/98/08/344659808.db2.gz QCDGUEJKSQMLFV-GSVOUGTGSA-N 0 0 223.095 0.898 10 0 BCAERN [NH3+]C1(C(=O)N[C@H]2CCCSC2)CC1 ZINC000158495684 344667371 /nfs/dbraw/zinc/66/73/71/344667371.db2.gz ZRKKIVZTMGARGB-ZETCQYMHSA-N 0 0 200.307 0.490 10 0 BCAERN Cn1ncnc1Sc1ncccc1N ZINC000127875197 344670659 /nfs/dbraw/zinc/67/06/59/344670659.db2.gz OFXNMSYJAZZJAQ-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN CCOC(=O)Cc1cc(N)c(N)c(C#N)c1 ZINC000396145672 344619236 /nfs/dbraw/zinc/61/92/36/344619236.db2.gz ATTIYQLJIUGIGG-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN CCOC(=O)Cc1c(N)ccc(N)c1C#N ZINC000396147078 344620557 /nfs/dbraw/zinc/62/05/57/344620557.db2.gz DRLDURYPHNWQKA-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN CCOC(=O)c1c(N)cc(N)cc1C#N ZINC000396148263 344621398 /nfs/dbraw/zinc/62/13/98/344621398.db2.gz GYZPIVVTXZUYNI-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1cc(N)cc(C#N)c1N ZINC000396148107 344621504 /nfs/dbraw/zinc/62/15/04/344621504.db2.gz GEWVDEOKGLFOLD-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1c(F)ccc(CO)c1C#N ZINC000396148690 344622392 /nfs/dbraw/zinc/62/23/92/344622392.db2.gz HHWDADREKRYIOV-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(N)c(N)c(C#N)c1 ZINC000396150784 344623859 /nfs/dbraw/zinc/62/38/59/344623859.db2.gz KKIJRBFMKZXOJL-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN CCOC(=O)c1cc(N)c(N)cc1C#N ZINC000396157332 344628607 /nfs/dbraw/zinc/62/86/07/344628607.db2.gz UGRSTSZBVSUIOO-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1c(N)cc(N)cc1C#N ZINC000396159591 344633105 /nfs/dbraw/zinc/63/31/05/344633105.db2.gz WVLHFLXYGDNQDT-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN Cc1cnc(-c2nn(C)c(=S)[nH]2)cn1 ZINC000127761702 344644008 /nfs/dbraw/zinc/64/40/08/344644008.db2.gz SOOJKNQHFOQXAC-UHFFFAOYSA-N 0 0 207.262 0.869 10 0 BCAERN NS(=O)(=O)c1cncc(OC(F)(F)F)c1 ZINC000238633813 344719946 /nfs/dbraw/zinc/71/99/46/344719946.db2.gz NHJQCGOTYUCZKP-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN O=Cc1cccn1C[C@@H]1CCS(=O)(=O)C1 ZINC000050603768 344720012 /nfs/dbraw/zinc/72/00/12/344720012.db2.gz WAPVIKUDFZJYAT-VIFPVBQESA-N 0 0 227.285 0.735 10 0 BCAERN O[C@H]1CCC2(C[C@@H]1n1cccn1)OCCO2 ZINC000044182772 344721114 /nfs/dbraw/zinc/72/11/14/344721114.db2.gz ASUOIPPSZSHFCP-UWVGGRQHSA-N 0 0 224.260 0.712 10 0 BCAERN C[C@H]1C[C@H](n2nn[n-]c2=S)CC[N@@H+]1C ZINC000158718428 344731265 /nfs/dbraw/zinc/73/12/65/344731265.db2.gz XRSCNRLHPJIHRH-NKWVEPMBSA-N 0 0 213.310 0.617 10 0 BCAERN COC(=O)CCC(=O)CNC(=O)c1ccccc1 ZINC000116538663 344731716 /nfs/dbraw/zinc/73/17/16/344731716.db2.gz RBQNVOZMHCZAKZ-UHFFFAOYSA-N 0 0 249.266 0.939 10 0 BCAERN O=C(c1ccnnc1)N1CCCC2(C1)OCCO2 ZINC000135540927 344743570 /nfs/dbraw/zinc/74/35/70/344743570.db2.gz OTTPLOYMLXNGLG-UHFFFAOYSA-N 0 0 249.270 0.456 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1C(=O)OC ZINC000135533676 344744097 /nfs/dbraw/zinc/74/40/97/344744097.db2.gz UVAKHGAJYKCYMP-SSDOTTSWSA-N 0 0 217.221 0.017 10 0 BCAERN CS(=O)(=O)CC[C@@H]1COCCC1=O ZINC000235025464 344745807 /nfs/dbraw/zinc/74/58/07/344745807.db2.gz NUMXURLQXSQDFD-SSDOTTSWSA-N 0 0 206.263 0.027 10 0 BCAERN O=C1CCC[C@H](N2CCO[C@@H](CO)C2)C1 ZINC000221151590 344687470 /nfs/dbraw/zinc/68/74/70/344687470.db2.gz ZLCVXVMATPQHCN-GXSJLCMTSA-N 0 0 213.277 0.191 10 0 BCAERN CSC[C@@H]1CCCN1Cc1noc(CN)n1 ZINC000400009845 344748381 /nfs/dbraw/zinc/74/83/81/344748381.db2.gz VCSVBWNVXFKKAN-QMMMGPOBSA-N 0 0 242.348 0.856 10 0 BCAERN NS(=O)(=O)Nc1ccc(Cl)nc1 ZINC000158637999 344704565 /nfs/dbraw/zinc/70/45/65/344704565.db2.gz CQOZZSFPQWCCRJ-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN O=Cc1ccc(N2CCS(=O)CC2)o1 ZINC000050544263 344708042 /nfs/dbraw/zinc/70/80/42/344708042.db2.gz PQVOTEIXEBVZSI-UHFFFAOYSA-N 0 0 213.258 0.661 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1nccn2cnnc12 ZINC000631432884 344708964 /nfs/dbraw/zinc/70/89/64/344708964.db2.gz AMYMSAUKBXYLFK-RKDXNWHRSA-N 0 0 233.275 0.474 10 0 BCAERN CC(=O)[C@@H](C)N1C[C@H](CO)OC(C)(C)C1 ZINC000158669860 344712757 /nfs/dbraw/zinc/71/27/57/344712757.db2.gz QKPOKUUXOXITTN-PSASIEDQSA-N 0 0 215.293 0.436 10 0 BCAERN CS[C@H]1CCC[C@@H]1N1CNCC1=O ZINC000235085318 344774841 /nfs/dbraw/zinc/77/48/41/344774841.db2.gz ZJYCNCHUYDUYHW-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN CS[C@@H]1CCCC[C@@H]1NC(=S)NN ZINC000235082050 344774854 /nfs/dbraw/zinc/77/48/54/344774854.db2.gz WKRKFKUCEXXBNQ-NKWVEPMBSA-N 0 0 219.379 0.998 10 0 BCAERN C[C@@H](C1CCOCC1)N1CC(=O)CC1=O ZINC000235087150 344775512 /nfs/dbraw/zinc/77/55/12/344775512.db2.gz LLNYNGVXISZSML-QMMMGPOBSA-N 0 0 211.261 0.603 10 0 BCAERN Nc1ccc(=O)n(CC[C@H]2CCOC2)c1 ZINC000400531558 537859485 /nfs/dbraw/zinc/85/94/85/537859485.db2.gz HUAQNPFTVNBMFT-VIFPVBQESA-N 0 0 208.261 0.857 10 0 BCAERN Cc1nnsc1[C@H]1NCCc2nc[nH]c21 ZINC000400544878 537859900 /nfs/dbraw/zinc/85/99/00/537859900.db2.gz YUFMMSPNMYINFU-QMMMGPOBSA-N 0 0 221.289 0.805 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1cc(C)nc1C ZINC000715070811 537859122 /nfs/dbraw/zinc/85/91/22/537859122.db2.gz OEIMKHTXYWFWGL-VIFPVBQESA-N 0 0 211.265 0.390 10 0 BCAERN CS[C@@H]1CC[C@@H](NC(=S)NN)C1 ZINC000235122561 344804320 /nfs/dbraw/zinc/80/43/20/344804320.db2.gz UQOLVEWHENAGSL-PHDIDXHHSA-N 0 0 205.352 0.608 10 0 BCAERN CS[C@@H]1CC[C@H](N2CNCC2=O)C1 ZINC000235123384 344804792 /nfs/dbraw/zinc/80/47/92/344804792.db2.gz GWBIKTSJOOXXAB-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN CC1(C)CC[C@H](C[NH+]2CC(C(=O)[O-])C2)O1 ZINC000166232366 344810148 /nfs/dbraw/zinc/81/01/48/344810148.db2.gz YDNQDULJOZXLNI-SECBINFHSA-N 0 0 213.277 0.960 10 0 BCAERN CC(=O)N1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000112065483 187293836 /nfs/dbraw/zinc/29/38/36/187293836.db2.gz OJABNMUOUZYBBW-LLVKDONJSA-N 0 0 223.276 0.439 10 0 BCAERN CC(C)C[C@H](NC(=O)[C@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000111270302 187293542 /nfs/dbraw/zinc/29/35/42/187293542.db2.gz ZRTUBAQKGQNXHV-UTLUCORTSA-N 0 0 242.319 0.457 10 0 BCAERN C[C@@H](NC(=S)NN)C1CCOCC1 ZINC000235183831 344839177 /nfs/dbraw/zinc/83/91/77/344839177.db2.gz CINIYTFMXSLBTJ-ZCFIWIBFSA-N 0 0 203.311 0.139 10 0 BCAERN C[NH2+][C@H](CCn1cc(C)nc1C)C(=O)[O-] ZINC000715151496 537866033 /nfs/dbraw/zinc/86/60/33/537866033.db2.gz VWPINICVVIGFHO-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN NN1C(=O)N[C@H](Cc2ccccc2)C1=O ZINC000033570026 344851939 /nfs/dbraw/zinc/85/19/39/344851939.db2.gz HUTKAUBQDCAGME-MRVPVSSYSA-N 0 0 205.217 0.023 10 0 BCAERN C[C@@H]1CCO[C@H]1C(=O)Cc1cn(C)nn1 ZINC000235264084 344864113 /nfs/dbraw/zinc/86/41/13/344864113.db2.gz ODQKVSWEJPJQBQ-GMSGAONNSA-N 0 0 209.249 0.352 10 0 BCAERN C[C@@H]1OCC[C@H]1N(C)C(=O)C(C)(C)O ZINC000235309197 344880241 /nfs/dbraw/zinc/88/02/41/344880241.db2.gz CPXOTQCQABKKSI-JGVFFNPUSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@@H]1OCC[C@@H]1CN1C(=S)N=NC1N ZINC000235312154 344882406 /nfs/dbraw/zinc/88/24/06/344882406.db2.gz ZNYABMRTVAYFTB-NTSWFWBYSA-N 0 0 214.294 0.574 10 0 BCAERN Cn1ncnc1CNc1cc(Cl)nc(N)n1 ZINC000078677593 344896386 /nfs/dbraw/zinc/89/63/86/344896386.db2.gz DTZURWOHBLNZNH-UHFFFAOYSA-N 0 0 239.670 0.453 10 0 BCAERN COC(=O)c1cnc([C@@H]2CCOC2)[nH]c1=O ZINC000300956087 537871469 /nfs/dbraw/zinc/87/14/69/537871469.db2.gz USEUKLINNPRCIQ-ZCFIWIBFSA-N 0 0 224.216 0.473 10 0 BCAERN COc1cccc(Cn2cnc(N)n2)n1 ZINC000069637676 537872034 /nfs/dbraw/zinc/87/20/34/537872034.db2.gz DTEGHJMBIYWSMR-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN COCCC(O)=CC(=O)C(C)(C)OC ZINC000300954166 537872389 /nfs/dbraw/zinc/87/23/89/537872389.db2.gz HJVDTDWPHJGACC-UHFFFAOYSA-N 0 0 202.250 0.976 10 0 BCAERN C[C@@H](CN1C[C@@H](C)CC1=O)C(N)=S ZINC000062816782 347085209 /nfs/dbraw/zinc/08/52/09/347085209.db2.gz QRUGNTHUPWYKPK-BQBZGAKWSA-N 0 0 200.307 0.777 10 0 BCAERN C[C@H](NC(=O)[C@H]1CC1(C)C)C(N)=S ZINC000235504738 344927554 /nfs/dbraw/zinc/92/75/54/344927554.db2.gz FGKWKUUSAVNURD-NTSWFWBYSA-N 0 0 200.307 0.823 10 0 BCAERN CC(C)N(C)S(=O)(=O)c1ccc(N)nc1 ZINC000050639804 187295297 /nfs/dbraw/zinc/29/52/97/187295297.db2.gz YTMMSEGFRCYANL-UHFFFAOYSA-N 0 0 229.305 0.693 10 0 BCAERN C[C@H](O)c1c(Br)nnn1C ZINC000235536905 344933958 /nfs/dbraw/zinc/93/39/58/344933958.db2.gz OWOSFVKQHYFCLB-VKHMYHEASA-N 0 0 206.043 0.631 10 0 BCAERN C[C@H](O)C(=O)[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000235543292 344937414 /nfs/dbraw/zinc/93/74/14/344937414.db2.gz KSFORSMXDWGIFL-DJLDLDEBSA-N 0 0 234.317 0.540 10 0 BCAERN C[C@H](O)C(=O)c1cc(Cl)cnc1N ZINC000235543830 344937484 /nfs/dbraw/zinc/93/74/84/344937484.db2.gz IFWUNHNDYQIICT-BYPYZUCNSA-N 0 0 200.625 0.881 10 0 BCAERN C[C@H]1OCC[C@H]1CNC(=O)n1ccnc1 ZINC000235625434 344958871 /nfs/dbraw/zinc/95/88/71/344958871.db2.gz QLPUNFHBKQLREY-BDAKNGLRSA-N 0 0 209.249 0.866 10 0 BCAERN Cc1c(Cl)cnn1CC[C@H]([NH3+])C(=O)[O-] ZINC000070704603 537880510 /nfs/dbraw/zinc/88/05/10/537880510.db2.gz HMSCDZXGFKCBLJ-ZETCQYMHSA-N 0 0 217.656 0.647 10 0 BCAERN Cc1ccnn1CCC[C@@](C)([NH3+])C(=O)[O-] ZINC000070687047 537877408 /nfs/dbraw/zinc/87/74/08/537877408.db2.gz CFYFSGXRAPPOJZ-SNVBAGLBSA-N 0 0 211.265 0.774 10 0 BCAERN CCN1CCO[C@H](CNCc2nccs2)C1 ZINC000122786742 344973485 /nfs/dbraw/zinc/97/34/85/344973485.db2.gz NOZLVNKTLXSPIT-SNVBAGLBSA-N 0 0 241.360 0.953 10 0 BCAERN Cn1ncc(C(=O)Cc2cncs2)c1N ZINC000166726745 344974471 /nfs/dbraw/zinc/97/44/71/344974471.db2.gz ZZNATHDYKDPJIA-UHFFFAOYSA-N 0 0 222.273 0.884 10 0 BCAERN Cc1ccnn1C[C@H]([NH2+]C(C)C)C(=O)[O-] ZINC000070686876 537878734 /nfs/dbraw/zinc/87/87/34/537878734.db2.gz FPTTVCRDHMBRKM-VIFPVBQESA-N 0 0 211.265 0.643 10 0 BCAERN CCC[NH2+][C@H](Cn1nccc1C)C(=O)[O-] ZINC000070687098 537878779 /nfs/dbraw/zinc/87/87/79/537878779.db2.gz SMGBJKMNEKEURJ-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN Cc1ccn(CCC[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000070686586 537879362 /nfs/dbraw/zinc/87/93/62/537879362.db2.gz VETWQGSUPSDMOM-SNVBAGLBSA-N 0 0 211.265 0.774 10 0 BCAERN C[C@H](O)CCc1c(Br)nnn1C ZINC000235565491 344944117 /nfs/dbraw/zinc/94/41/17/344944117.db2.gz HGIQTSXBPJPBHH-YFKPBYRVSA-N 0 0 234.097 0.891 10 0 BCAERN C[NH2+][C@@](C)(CCn1nccc1C)C(=O)[O-] ZINC000070687078 537879663 /nfs/dbraw/zinc/87/96/63/537879663.db2.gz CONQFJKINJUOOK-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[C@H]1CO ZINC000238186391 344984678 /nfs/dbraw/zinc/98/46/78/344984678.db2.gz AEIVOTLOANDCEL-BQBZGAKWSA-N 0 0 203.238 0.271 10 0 BCAERN CCOCCC(O)=CC(=O)C(OC)OC ZINC000113817075 537883844 /nfs/dbraw/zinc/88/38/44/537883844.db2.gz QZLMUYQIRNYWBL-UHFFFAOYSA-N 0 0 218.249 0.560 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1Nc1ccncc1F ZINC000641557171 362499195 /nfs/dbraw/zinc/49/91/95/362499195.db2.gz ZKQPCTLWDQCXNB-CBAPKCEASA-N 0 0 223.251 0.722 10 0 BCAERN C/C=C/C(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000051639263 187299394 /nfs/dbraw/zinc/29/93/94/187299394.db2.gz AYLMEHNLTRMASB-CDAZIORVSA-N 0 0 226.276 0.180 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(Cl)ccc1N ZINC000044329074 345025584 /nfs/dbraw/zinc/02/55/84/345025584.db2.gz BNVALQWOPZURHA-SECBINFHSA-N 0 0 228.679 0.965 10 0 BCAERN Nc1ncc(C[NH3+])cc1Br ZINC000238568571 345079918 /nfs/dbraw/zinc/07/99/18/345079918.db2.gz CWCVBRPOCMIOSZ-UHFFFAOYSA-N 0 0 202.055 0.885 10 0 BCAERN Nc1cnc(=O)[nH]c1NCc1ccccc1 ZINC000238593792 345086113 /nfs/dbraw/zinc/08/61/13/345086113.db2.gz QYJRKGCIJRYZFJ-UHFFFAOYSA-N 0 0 216.244 0.964 10 0 BCAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(Cl)cn1 ZINC000238488039 345061714 /nfs/dbraw/zinc/06/17/14/345061714.db2.gz MIWKBBZNMUZXGX-MRVPVSSYSA-N 0 0 200.625 0.994 10 0 BCAERN O=C([O-])c1noc(C23CC[NH+](CC2)C3)n1 ZINC000720861532 537887952 /nfs/dbraw/zinc/88/79/52/537887952.db2.gz MBLSOFAIBWIQNP-UHFFFAOYSA-N 0 0 209.205 0.115 10 0 BCAERN Cc1ccc(S(=O)(=O)N[C@@H](C)CO)cc1N ZINC000035599820 178826298 /nfs/dbraw/zinc/82/62/98/178826298.db2.gz CTUBYWMBKYKNCQ-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN CCc1cnn(CC[C@@H]([NH2+]C)C(=O)[O-])c1 ZINC000402015650 537888898 /nfs/dbraw/zinc/88/88/98/537888898.db2.gz MRCJSXRHJCQYMI-SECBINFHSA-N 0 0 211.265 0.508 10 0 BCAERN OC1CN(c2cc(Br)ncn2)C1 ZINC000238663982 345104922 /nfs/dbraw/zinc/10/49/22/345104922.db2.gz CMYKUOARNZRORH-UHFFFAOYSA-N 0 0 230.065 0.420 10 0 BCAERN CCCc1cnn(C[C@H](N)C(=O)OC)c1 ZINC000402076671 537889873 /nfs/dbraw/zinc/88/98/73/537889873.db2.gz VEMMREXKIGMDJD-VIFPVBQESA-N 0 0 211.265 0.336 10 0 BCAERN CCNc1ccc(N)cc1S(N)(=O)=O ZINC000127021997 345152710 /nfs/dbraw/zinc/15/27/10/345152710.db2.gz IYGRPGGBMOYQHA-UHFFFAOYSA-N 0 0 215.278 0.348 10 0 BCAERN Nc1c(-c2cccc(N)c2)cnn1CCO ZINC000675054278 537894036 /nfs/dbraw/zinc/89/40/36/537894036.db2.gz FRNKGPZJPDPBMZ-UHFFFAOYSA-N 0 0 218.260 0.707 10 0 BCAERN C[C@@H]1C(=O)NN=C2COc3ccc(N)cc3N21 ZINC000218219755 345268405 /nfs/dbraw/zinc/26/84/05/345268405.db2.gz PIMFNQUBNRCULP-ZCFIWIBFSA-N 0 0 232.243 0.299 10 0 BCAERN CNc1cccc(S(C)(=O)=O)c1N ZINC000130223706 345270208 /nfs/dbraw/zinc/27/02/08/345270208.db2.gz FCUROZSIURQKSP-UHFFFAOYSA-N 0 0 200.263 0.714 10 0 BCAERN OC[C@@H](O)CSCCC[C@@H]1CCOC1 ZINC000400616050 345276827 /nfs/dbraw/zinc/27/68/27/345276827.db2.gz KAUNPRIVPGJEKU-NXEZZACHSA-N 0 0 220.334 0.890 10 0 BCAERN C[C@@H]1C[C@@H](C(F)F)n2ncc(C(N)=O)c2N1 ZINC000720940944 537892661 /nfs/dbraw/zinc/89/26/61/537892661.db2.gz MFNWELDIZSMVNH-XINAWCOVSA-N 0 0 230.218 0.992 10 0 BCAERN Cn1nncc1C(=O)C[C@@H]1CCCCO1 ZINC000128157298 345354436 /nfs/dbraw/zinc/35/44/36/345354436.db2.gz DXYUVMCTROTZFC-QMMMGPOBSA-N 0 0 209.249 0.957 10 0 BCAERN CC1(C)CSC[C@@]2(C1)NC(=N)NC2=O ZINC000133405839 345373814 /nfs/dbraw/zinc/37/38/14/345373814.db2.gz HRWDPBFFJLGKQF-SECBINFHSA-N 0 0 213.306 0.333 10 0 BCAERN CC(=O)N(C)[C@]1(C(=O)[O-])CCC[N@H+](C)C1 ZINC000134327911 345408216 /nfs/dbraw/zinc/40/82/16/345408216.db2.gz FOOLXGOIDNTDQZ-SNVBAGLBSA-N 0 0 214.265 0.014 10 0 BCAERN CCC[C@H]1SCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000135034871 345429747 /nfs/dbraw/zinc/42/97/47/345429747.db2.gz XHXWKMYPPARFOU-PSASIEDQSA-N 0 0 242.344 0.824 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000070212420 345493845 /nfs/dbraw/zinc/49/38/45/345493845.db2.gz NOFIEXINAIWSOC-RKDXNWHRSA-N 0 0 223.276 0.751 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000070212421 345493944 /nfs/dbraw/zinc/49/39/44/345493944.db2.gz NOFIEXINAIWSOC-DTWKUNHWSA-N 0 0 223.276 0.751 10 0 BCAERN OC[C@@H](O)CSCCCc1cnoc1 ZINC000381358616 345481447 /nfs/dbraw/zinc/48/14/47/345481447.db2.gz JSBUSHRMYHEUDO-SECBINFHSA-N 0 0 217.290 0.694 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ccncc1F ZINC000641686778 362607118 /nfs/dbraw/zinc/60/71/18/362607118.db2.gz DZLQMWSPMIQSMI-ZJUUUORDSA-N 0 0 212.224 0.204 10 0 BCAERN CCn1cc(C(F)(F)F)c(=O)[nH]c1=O ZINC000116312984 537906733 /nfs/dbraw/zinc/90/67/33/537906733.db2.gz MFTKJHOQCYNKQC-UHFFFAOYSA-N 0 0 208.139 0.575 10 0 BCAERN NC(=O)c1nn(CCCC2CC2)cc1N ZINC000405962553 537906783 /nfs/dbraw/zinc/90/67/83/537906783.db2.gz BJNZTPBNIIUURG-UHFFFAOYSA-N 0 0 208.265 0.754 10 0 BCAERN Cn1c2ccccc2nc(N2CCC2=O)c1=O ZINC000205743094 345756827 /nfs/dbraw/zinc/75/68/27/345756827.db2.gz HTYWIOVPOVNZMB-UHFFFAOYSA-N 0 0 229.239 0.670 10 0 BCAERN COCCN1C(=S)N=NC1c1cncnc1 ZINC000229808602 537912208 /nfs/dbraw/zinc/91/22/08/537912208.db2.gz FAMWHWVCPUWDSJ-UHFFFAOYSA-N 0 0 237.288 0.670 10 0 BCAERN COC(=O)CCC#CCCC1=C[C@H](O)CC1=O ZINC000033994519 345814956 /nfs/dbraw/zinc/81/49/56/345814956.db2.gz RBJRSXXFFFNRIC-NSHDSACASA-N 0 0 236.267 0.983 10 0 BCAERN COP(=O)(OC)[C@@H](NC(C)=O)C(C)=O ZINC000136717457 345818721 /nfs/dbraw/zinc/81/87/21/345818721.db2.gz DRWOBSPVUNXUKG-SSDOTTSWSA-N 0 0 223.165 0.524 10 0 BCAERN COC(=O)[C@@]1(O)CCOc2ccccc21 ZINC000050974819 345767630 /nfs/dbraw/zinc/76/76/30/345767630.db2.gz FHOQBGMKXPRSQY-LLVKDONJSA-N 0 0 208.213 0.830 10 0 BCAERN C[C@@](O)(C(N)=O)c1c(F)cccc1F ZINC000050976505 345768110 /nfs/dbraw/zinc/76/81/10/345768110.db2.gz NLFXCEIMKGZTPE-VIFPVBQESA-N 0 0 201.172 0.658 10 0 BCAERN CCO[C@]1(O)COC(=O)[C@]1(F)Br ZINC000135773714 345789740 /nfs/dbraw/zinc/78/97/40/345789740.db2.gz OEGZBQHDHCEMJK-PHDIDXHHSA-N 0 0 243.028 0.329 10 0 BCAERN CCO[C@]1(O)COC(=O)[C@@]1(F)Br ZINC000135773651 345789873 /nfs/dbraw/zinc/78/98/73/345789873.db2.gz OEGZBQHDHCEMJK-RITPCOANSA-N 0 0 243.028 0.329 10 0 BCAERN COC(=O)C[C@]1(C(=O)OC)CCN=N1 ZINC000141934471 345859925 /nfs/dbraw/zinc/85/99/25/345859925.db2.gz DXAQMADRHUGQOD-QMMMGPOBSA-N 0 0 200.194 0.317 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccc(F)cc1F ZINC000184006943 187310136 /nfs/dbraw/zinc/31/01/36/187310136.db2.gz DDCYPVVOXSPIKN-GHMZBOCLSA-N 0 0 243.253 0.892 10 0 BCAERN CCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(=O)OCC ZINC000142263651 345862323 /nfs/dbraw/zinc/86/23/23/345862323.db2.gz QQPWOHHERBZJBE-VKXIGREHSA-N 0 0 230.260 0.666 10 0 BCAERN CCn1nc(C)c(CS(N)(=O)=O)c1C ZINC000306250130 537913143 /nfs/dbraw/zinc/91/31/43/537913143.db2.gz OXLITTIGZHFHDN-UHFFFAOYSA-N 0 0 217.294 0.308 10 0 BCAERN CCOC(=O)C(NC(=O)CC)=C(C)O ZINC000142995755 345884160 /nfs/dbraw/zinc/88/41/60/345884160.db2.gz LSYZSIZGEZOGQW-QMMMGPOBSA-N 0 0 201.222 0.033 10 0 BCAERN CC(=O)NC1CN(C(=O)NCC2(C)CCC2)C1 ZINC000190240444 259386287 /nfs/dbraw/zinc/38/62/87/259386287.db2.gz PUUYUJXIRRHRCZ-UHFFFAOYSA-N 0 0 239.319 0.707 10 0 BCAERN CC1(O)CN(c2ncnc(Cl)c2C=O)C1 ZINC000307228297 537921315 /nfs/dbraw/zinc/92/13/15/537921315.db2.gz XVQXMIGPPXSVFE-UHFFFAOYSA-N 0 0 227.651 0.514 10 0 BCAERN C[NH2+][C@@](C)(C[C@H](C)n1cncn1)C(=O)[O-] ZINC000082800483 537922998 /nfs/dbraw/zinc/92/29/98/537922998.db2.gz KBMHXXKNJFJCQK-CBAPKCEASA-N 0 0 212.253 0.292 10 0 BCAERN Cn1ccnc(N2CCC[C@H]2CCCO)c1=O ZINC000061752499 345919301 /nfs/dbraw/zinc/91/93/01/345919301.db2.gz ZHKBILPPXBFSLP-JTQLQIEISA-N 0 0 237.303 0.522 10 0 BCAERN C[NH2+][C@](C)(C[C@@H](C)n1ccnc1)C(=O)[O-] ZINC000082800165 537923156 /nfs/dbraw/zinc/92/31/56/537923156.db2.gz KIVCNGIQSSVHJQ-PSASIEDQSA-N 0 0 211.265 0.897 10 0 BCAERN CC1CC(=O)N(CC(N)=S)C(=O)C1 ZINC000061828822 345957654 /nfs/dbraw/zinc/95/76/54/345957654.db2.gz LSEZKBDZUCUOAV-UHFFFAOYSA-N 0 0 200.263 0.058 10 0 BCAERN NC(=S)c1ncn(-c2ccncc2)n1 ZINC000061843552 345959464 /nfs/dbraw/zinc/95/94/64/345959464.db2.gz YQUIPQGYQDKVNY-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN C[NH2+][C@](C)(C[C@H](C)n1cncn1)C(=O)[O-] ZINC000082800485 537923925 /nfs/dbraw/zinc/92/39/25/537923925.db2.gz KBMHXXKNJFJCQK-IONNQARKSA-N 0 0 212.253 0.292 10 0 BCAERN [NH3+]CCN1CCc2ccc(C(=O)[O-])cc21 ZINC000166886222 345943032 /nfs/dbraw/zinc/94/30/32/345943032.db2.gz FJPHTHUMVDZCCG-UHFFFAOYSA-N 0 0 206.245 0.706 10 0 BCAERN Cc1[nH]nc(C(=O)N2CC=CCN2)c1C ZINC000628223995 345964988 /nfs/dbraw/zinc/96/49/88/345964988.db2.gz YSCPQVYJKBWIJT-UHFFFAOYSA-N 0 0 206.249 0.543 10 0 BCAERN Cc1c(N)cnn1C[C@H]1CC(=O)N(C)C1 ZINC000722735824 537928286 /nfs/dbraw/zinc/92/82/86/537928286.db2.gz UADUBURYDGQYOL-QMMMGPOBSA-N 0 0 208.265 0.252 10 0 BCAERN CN1C[C@H](Cn2cc(Cl)c(N)n2)CC1=O ZINC000722745516 537928644 /nfs/dbraw/zinc/92/86/44/537928644.db2.gz BXKWLQQPGXTZIW-ZCFIWIBFSA-N 0 0 228.683 0.597 10 0 BCAERN NC(=O)[C@H]1CSCCN1C(=O)[C@@H]1CCOC1 ZINC000334184750 133579011 /nfs/dbraw/zinc/57/90/11/133579011.db2.gz FGXDOOSWKDUSCR-HTQZYQBOSA-N 0 0 244.316 0.502 10 0 BCAERN Cc1nn(CC2CS(=O)(=O)C2)c(C)c1N ZINC000722763575 537929424 /nfs/dbraw/zinc/92/94/24/537929424.db2.gz ACHUGJPZYLLGJT-UHFFFAOYSA-N 0 0 229.305 0.127 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@H]2CC=CCC2)C1 ZINC000190154581 187313563 /nfs/dbraw/zinc/31/35/63/187313563.db2.gz MBKAVRJSILWEBE-JTQLQIEISA-N 0 0 237.303 0.625 10 0 BCAERN Cc1ccc2c(c1)[C@](O)(C[C@H](C)O)C(=O)N2 ZINC000026464796 178958332 /nfs/dbraw/zinc/95/83/32/178958332.db2.gz ZIDYNKTURDVRHE-QPUJVOFHSA-N 0 0 221.256 0.906 10 0 BCAERN CC(C)C[C@@H]1[NH2+]CC[C@@H](O)[C@@H]1C(=O)[O-] ZINC000082382186 187314999 /nfs/dbraw/zinc/31/49/99/187314999.db2.gz RKKITJZYOZRESI-DJLDLDEBSA-N 0 0 201.266 0.456 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2ccc(OC)[nH]c1-2 ZINC000096321374 346112760 /nfs/dbraw/zinc/11/27/60/346112760.db2.gz JQXFXJPWOARYAD-QMMMGPOBSA-N 0 0 236.227 0.689 10 0 BCAERN COC(=O)c1ccc(N)c(NN(C)C)c1 ZINC000149950639 346165547 /nfs/dbraw/zinc/16/55/47/346165547.db2.gz ODMGHJPYXHWPME-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN Cc1nccc(C(=O)N2CC=CCN2)n1 ZINC000628224866 346171648 /nfs/dbraw/zinc/17/16/48/346171648.db2.gz DBEHKAPEROSCMY-UHFFFAOYSA-N 0 0 204.233 0.302 10 0 BCAERN C[C@@H](C(=O)N1CC=CCN1)n1cccn1 ZINC000628224999 346171852 /nfs/dbraw/zinc/17/18/52/346171852.db2.gz INENTLSUQBITHS-VIFPVBQESA-N 0 0 206.249 0.347 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N1CC=CCN1 ZINC000628226310 346172709 /nfs/dbraw/zinc/17/27/09/346172709.db2.gz IUWVXUYQNVKJPO-UHFFFAOYSA-N 0 0 220.276 0.554 10 0 BCAERN C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CC=CCN1 ZINC000628226455 346173400 /nfs/dbraw/zinc/17/34/00/346173400.db2.gz OQUWFTMZHBWONK-SECBINFHSA-N 0 0 239.319 0.440 10 0 BCAERN Cc1nnsc1C(=O)N1CC=CCN1 ZINC000628226420 346173418 /nfs/dbraw/zinc/17/34/18/346173418.db2.gz NJKPKQUNOOLSKE-UHFFFAOYSA-N 0 0 210.262 0.363 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N1CCCOCC1 ZINC000061932430 346177102 /nfs/dbraw/zinc/17/71/02/346177102.db2.gz HKWVYPFTJTYBLT-ZETCQYMHSA-N 0 0 216.306 0.158 10 0 BCAERN NS(=O)(=O)C[C@]12CCC[C@@H]1OCC2 ZINC000669374783 537952302 /nfs/dbraw/zinc/95/23/02/537952302.db2.gz AFUGHTJRDDIJAC-JGVFFNPUSA-N 0 0 205.279 0.234 10 0 BCAERN O=C1CCN(c2ccnc(Cl)n2)CCN1 ZINC000062101230 346200962 /nfs/dbraw/zinc/20/09/62/346200962.db2.gz SCTIEXWZTOJHDR-UHFFFAOYSA-N 0 0 226.667 0.456 10 0 BCAERN NC(=S)c1cccn(CCF)c1=O ZINC000236161006 346203075 /nfs/dbraw/zinc/20/30/75/346203075.db2.gz UCNPECRIBHKJDA-UHFFFAOYSA-N 0 0 200.238 0.452 10 0 BCAERN CO[C@@H]1CCC[C@H](S(N)(=O)=O)CC1 ZINC000669375518 537955439 /nfs/dbraw/zinc/95/54/39/537955439.db2.gz MLXDTPJLLDALFL-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN CNS(=O)(=O)[C@H]1CCC[C@@H](OC)C1 ZINC000669375628 537957555 /nfs/dbraw/zinc/95/75/55/537957555.db2.gz OXMQBAKVQYRKFY-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN NS(=O)(=O)[C@@H]1CC[C@@H]2COCC[C@@H]2C1 ZINC000669375780 537957782 /nfs/dbraw/zinc/95/77/82/537957782.db2.gz UHOMHRCBBRBEEP-IWSPIJDZSA-N 0 0 219.306 0.480 10 0 BCAERN Nc1ncnc(NCCO)c1Br ZINC000236361085 346232266 /nfs/dbraw/zinc/23/22/66/346232266.db2.gz QTOLNHAKPMTTKT-UHFFFAOYSA-N 0 0 233.069 0.226 10 0 BCAERN NC1N=NC(=S)N1CC[C@H]1CCOC1 ZINC000236363995 346232401 /nfs/dbraw/zinc/23/24/01/346232401.db2.gz WDVUOQNZANOVKR-LURJTMIESA-N 0 0 214.294 0.576 10 0 BCAERN Cc1cccc(C(=O)N2CCNC(=O)[C@@H]2C)c1N ZINC000104139210 179010011 /nfs/dbraw/zinc/01/00/11/179010011.db2.gz SLKYYRDODCTSNZ-VIFPVBQESA-N 0 0 247.298 0.538 10 0 BCAERN CNS(=O)(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000669375766 537958176 /nfs/dbraw/zinc/95/81/76/537958176.db2.gz TZSZOQAJGCVNBP-BQBZGAKWSA-N 0 0 207.295 0.492 10 0 BCAERN CNS(=O)(=O)Cc1cncn1C(C)C ZINC000669375653 537958227 /nfs/dbraw/zinc/95/82/27/537958227.db2.gz PTKYPNJLDRCIRO-UHFFFAOYSA-N 0 0 217.294 0.513 10 0 BCAERN O=S1(=O)CC[C@H]([C@@H]2CCCC[C@@H]2O)C1 ZINC000221590874 346217840 /nfs/dbraw/zinc/21/78/40/346217840.db2.gz VQWBARHGDIEQBI-GUBZILKMSA-N 0 0 218.318 0.972 10 0 BCAERN O=C1CCN([C@H]2CCO[C@H]2C2CC2)C1=O ZINC000236405189 346235840 /nfs/dbraw/zinc/23/58/40/346235840.db2.gz JESNZQCUWKRGNG-WPRPVWTQSA-N 0 0 209.245 0.355 10 0 BCAERN NS(=O)(=O)c1cccc(NC2CC2)c1 ZINC000236299590 346223295 /nfs/dbraw/zinc/22/32/95/346223295.db2.gz JVWOFHKUKZNRQE-UHFFFAOYSA-N 0 0 212.274 0.908 10 0 BCAERN Cc1cccc(C(=O)N2CCO[C@H](CO)C2)c1 ZINC000168390937 179009649 /nfs/dbraw/zinc/00/96/49/179009649.db2.gz OFJUFSWIWFNEHJ-LBPRGKRZSA-N 0 0 235.283 0.828 10 0 BCAERN CNS(=O)(=O)C[C@@]12CCC[C@H]1OCC2 ZINC000669376230 537961424 /nfs/dbraw/zinc/96/14/24/537961424.db2.gz KUFIKDHAILANBS-BDAKNGLRSA-N 0 0 219.306 0.495 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@H]2C(N)=O)c1 ZINC000091779274 179010467 /nfs/dbraw/zinc/01/04/67/179010467.db2.gz FLBLVETVLJEKHR-NSHDSACASA-N 0 0 248.282 0.321 10 0 BCAERN O=C1CCOC[C@@H]1CCN1CCOCC1 ZINC000236412611 346237258 /nfs/dbraw/zinc/23/72/58/346237258.db2.gz AWQZXFPZTBTRDO-JTQLQIEISA-N 0 0 213.277 0.314 10 0 BCAERN Cc1cccc(C(=O)N2CC[C@@H](O)C2)c1N ZINC000061707149 179011626 /nfs/dbraw/zinc/01/16/26/179011626.db2.gz MQDZVXJRBWQKHH-SECBINFHSA-N 0 0 220.272 0.784 10 0 BCAERN CN1CCN(Cc2ccc(Cl)nn2)C1=O ZINC000167420332 346245277 /nfs/dbraw/zinc/24/52/77/346245277.db2.gz WZUTZQVFUAGGGZ-UHFFFAOYSA-N 0 0 226.667 0.997 10 0 BCAERN O=C(Nc1nccc(Cl)n1)OCCO ZINC000236509821 346245309 /nfs/dbraw/zinc/24/53/09/346245309.db2.gz NQZNHXBLYMFUCX-UHFFFAOYSA-N 0 0 217.612 0.671 10 0 BCAERN CC(=O)CCC(=O)N1[C@H](C)COC[C@H]1C ZINC000334410848 187317302 /nfs/dbraw/zinc/31/73/02/187317302.db2.gz MXOMLDGWINAESD-RKDXNWHRSA-N 0 0 213.277 0.991 10 0 BCAERN Cc1csc(Cn2cnc(CN)n2)n1 ZINC000167464404 346250742 /nfs/dbraw/zinc/25/07/42/346250742.db2.gz LKXCFORGYBJGGR-UHFFFAOYSA-N 0 0 209.278 0.550 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1ccncc1 ZINC000669375673 537959899 /nfs/dbraw/zinc/95/98/99/537959899.db2.gz QEFICVFZWRYHLS-SSDOTTSWSA-N 0 0 200.263 0.692 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1cc(C#N)ncn1 ZINC000389415990 346254418 /nfs/dbraw/zinc/25/44/18/346254418.db2.gz UVLRMLIYTHNAPB-CBAPKCEASA-N 0 0 204.233 0.938 10 0 BCAERN Cc1cccc(NS(N)(=O)=O)c1O ZINC000167501448 346255454 /nfs/dbraw/zinc/25/54/54/346255454.db2.gz JOTVLQORYREMMA-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN CNS(=O)(=O)[C@@H]1COC[C@H]1C(C)C ZINC000669376304 537960861 /nfs/dbraw/zinc/96/08/61/537960861.db2.gz MXHAXQVTPAVECY-JGVFFNPUSA-N 0 0 207.295 0.207 10 0 BCAERN CNS(=O)(=O)[C@@H]1COC[C@@H]1C(C)C ZINC000669376303 537961241 /nfs/dbraw/zinc/96/12/41/537961241.db2.gz MXHAXQVTPAVECY-HTQZYQBOSA-N 0 0 207.295 0.207 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@@H]2C(N)=O)c1 ZINC000091779266 179010159 /nfs/dbraw/zinc/01/01/59/179010159.db2.gz FLBLVETVLJEKHR-LLVKDONJSA-N 0 0 248.282 0.321 10 0 BCAERN COC(=O)COc1cc(C=O)sn1 ZINC000669377383 537964262 /nfs/dbraw/zinc/96/42/62/537964262.db2.gz OHVDNPVRXJLCOY-UHFFFAOYSA-N 0 0 201.203 0.507 10 0 BCAERN C=CC(=O)N(CCCC)[C@@H]1CCS(=O)(=O)C1 ZINC000005614907 346283648 /nfs/dbraw/zinc/28/36/48/346283648.db2.gz JXSMJWWTAJFSKU-SNVBAGLBSA-N 0 0 245.344 0.988 10 0 BCAERN CO[C@H]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000148525760 346299879 /nfs/dbraw/zinc/29/98/79/346299879.db2.gz QUTRCKLCHPTLBM-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN O=c1[nH]c2nonc2nc1-c1ccc[nH]1 ZINC000026842959 187319964 /nfs/dbraw/zinc/31/99/64/187319964.db2.gz CCMONGNSGSFVFM-UHFFFAOYSA-N 0 0 203.161 0.714 10 0 BCAERN CC1(C)CC(C[NH3+])(C[P@@](=O)([O-])O)C1 ZINC000136717992 346286923 /nfs/dbraw/zinc/28/69/23/346286923.db2.gz DDDMKRLWIJLUFH-UHFFFAOYSA-N 0 0 207.210 0.929 10 0 BCAERN CC(C)N(CC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000110352839 323117040 /nfs/dbraw/zinc/11/70/40/323117040.db2.gz AYEIWZSAQPEFFH-SNVBAGLBSA-N 0 0 224.304 0.770 10 0 BCAERN COCC(=O)N1CCNCc2cccnc21 ZINC000669378766 537973116 /nfs/dbraw/zinc/97/31/16/537973116.db2.gz MELLCZSJWKGLRX-UHFFFAOYSA-N 0 0 221.260 0.164 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CCC=CCC1 ZINC000636287411 346379864 /nfs/dbraw/zinc/37/98/64/346379864.db2.gz IMTXXDQFFGUDIM-NEPJUHHUSA-N 0 0 239.315 0.999 10 0 BCAERN COC(=O)c1ccnc(N[C@@H]2CCNC2=O)c1 ZINC000603406764 349957291 /nfs/dbraw/zinc/95/72/91/349957291.db2.gz VDKWZOCBVBQQGC-MRVPVSSYSA-N 0 0 235.243 0.169 10 0 BCAERN N[C@H]1C[NH2+]CC[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000725241214 537977260 /nfs/dbraw/zinc/97/72/60/537977260.db2.gz CEIUXFACAGSEQW-QWRGUYRKSA-N 0 0 220.272 0.789 10 0 BCAERN CC(C)N1CCC(=O)[C@H](Br)C1=O ZINC000148719010 346418165 /nfs/dbraw/zinc/41/81/65/346418165.db2.gz RWVJOXPZLVHLSQ-ZETCQYMHSA-N 0 0 234.093 0.960 10 0 BCAERN Cc1cccc(CN[C@@H]2CCS(=O)(=O)C2)n1 ZINC000051575768 179098389 /nfs/dbraw/zinc/09/83/89/179098389.db2.gz KWYCZYZJMAEVAA-LLVKDONJSA-N 0 0 240.328 0.667 10 0 BCAERN CC1(C)CSC(NN2CCOCC2)=N1 ZINC000148841365 346465384 /nfs/dbraw/zinc/46/53/84/346465384.db2.gz RVKSSPPDEWOGBX-UHFFFAOYSA-N 0 0 215.322 0.705 10 0 BCAERN C[NH+](C)[C@@H]1CCN(C(=O)COCC2CC2)C1 ZINC000170866211 346467018 /nfs/dbraw/zinc/46/70/18/346467018.db2.gz ASVJBIOEWKYZRV-LLVKDONJSA-N 0 0 226.320 0.576 10 0 BCAERN CC1(C)OC[C@H](CCn2cc(CO)cn2)O1 ZINC000725241804 537980551 /nfs/dbraw/zinc/98/05/51/537980551.db2.gz QMROHEDKUWHIKM-JTQLQIEISA-N 0 0 226.276 0.917 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1OC2CCC1CC2 ZINC000636407858 346483859 /nfs/dbraw/zinc/48/38/59/346483859.db2.gz YDHOKAQHXNMXEH-AFPNSQJFSA-N 0 0 224.260 0.208 10 0 BCAERN Cc1cccc(C[C@@H]2NCCNC2=O)c1 ZINC000071508988 179104170 /nfs/dbraw/zinc/10/41/70/179104170.db2.gz OBUPQRWONPAPTE-NSHDSACASA-N 0 0 204.273 0.626 10 0 BCAERN Cc1nc(C(=O)[O-])sc1[C@@H]1C[NH2+]CCN1 ZINC000669379883 537981866 /nfs/dbraw/zinc/98/18/66/537981866.db2.gz HYTWJXXFJIOHAI-LURJTMIESA-N 0 0 227.289 0.384 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@@H](C)CO ZINC000035599174 179119226 /nfs/dbraw/zinc/11/92/26/179119226.db2.gz OLKANONONXOHTI-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN CC1(C(=O)NC[C@H](N)C(F)(F)F)CC1 ZINC000669380060 537983867 /nfs/dbraw/zinc/98/38/67/537983867.db2.gz HEERTFSHJHGOGJ-YFKPBYRVSA-N 0 0 210.199 0.792 10 0 BCAERN Cc1ccc(F)cc1NS(N)(=O)=O ZINC000163922661 346582704 /nfs/dbraw/zinc/58/27/04/346582704.db2.gz FMRGDTYCRJKTEG-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN NS(=O)(=O)Nc1cc(F)ccc1F ZINC000163920810 346583008 /nfs/dbraw/zinc/58/30/08/346583008.db2.gz AAGNBZREZJTEJR-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN CCc1nnc2sc(C3(N)CC3)nn12 ZINC000163934553 346583280 /nfs/dbraw/zinc/58/32/80/346583280.db2.gz GYQHVHGUDXPQPK-UHFFFAOYSA-N 0 0 209.278 0.696 10 0 BCAERN COc1cc(F)ccc1NS(N)(=O)=O ZINC000163933294 346583408 /nfs/dbraw/zinc/58/34/08/346583408.db2.gz BKUTVCKPFIHULW-UHFFFAOYSA-N 0 0 220.225 0.450 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(C)n1 ZINC000163940439 346583861 /nfs/dbraw/zinc/58/38/61/346583861.db2.gz FOZWHMYOMSNODU-UHFFFAOYSA-N 0 0 201.251 0.314 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000636453893 346583928 /nfs/dbraw/zinc/58/39/28/346583928.db2.gz NEKWVUBBEDTMLD-AEJSXWLSSA-N 0 0 230.308 0.624 10 0 BCAERN COCCC(=O)N1CCCn2ncc(N)c21 ZINC000669380124 537984598 /nfs/dbraw/zinc/98/45/98/537984598.db2.gz POEOFDVGQITYOK-UHFFFAOYSA-N 0 0 224.264 0.239 10 0 BCAERN NC(=O)c1cccc(N)c1SC1COC1 ZINC000164107984 346591242 /nfs/dbraw/zinc/59/12/42/346591242.db2.gz QCIRCWHGGVIKMN-UHFFFAOYSA-N 0 0 224.285 0.859 10 0 BCAERN O=S1CCN(C(=S)NC2CC2)CC1 ZINC000164236456 346596937 /nfs/dbraw/zinc/59/69/37/346596937.db2.gz YCKVIKCLANITHQ-UHFFFAOYSA-N 0 0 218.347 0.088 10 0 BCAERN COC1CCC2(CC1)NC(=S)NC2=O ZINC000164368072 346602610 /nfs/dbraw/zinc/60/26/10/346602610.db2.gz SZUZOZPGUYTPCD-UHFFFAOYSA-N 0 0 214.290 0.730 10 0 BCAERN Cc1cccc(N)c1NS(=O)(=O)N(C)C ZINC000034974126 179120279 /nfs/dbraw/zinc/12/02/79/179120279.db2.gz IAHZUKPIPHMQPX-UHFFFAOYSA-N 0 0 229.305 0.796 10 0 BCAERN Cc1nc(CSC[C@@H](O)CO)co1 ZINC000381860991 346655465 /nfs/dbraw/zinc/65/54/65/346655465.db2.gz IEVWCWRBAVWCPG-QMMMGPOBSA-N 0 0 203.263 0.569 10 0 BCAERN COC(=O)[C@@H]1CN(c2nncs2)C[C@@H]1C ZINC000227832569 346661337 /nfs/dbraw/zinc/66/13/37/346661337.db2.gz WHIVKZUXFWVBDC-NKWVEPMBSA-N 0 0 227.289 0.783 10 0 BCAERN C[C@H](O)CNC(=O)[C@@]1(C)CCCS1 ZINC000164776115 346625020 /nfs/dbraw/zinc/62/50/20/346625020.db2.gz YRCJJWGZQDKLEC-IONNQARKSA-N 0 0 203.307 0.769 10 0 BCAERN CC1(O)CN(C(=O)[C@]2(C)CCCS2)C1 ZINC000164790735 346626002 /nfs/dbraw/zinc/62/60/02/346626002.db2.gz FRHPLEIZCOCRPO-JTQLQIEISA-N 0 0 215.318 0.865 10 0 BCAERN O=c1c(Cl)c(Cl)ncn1CCO ZINC000164798474 346626581 /nfs/dbraw/zinc/62/65/81/346626581.db2.gz FXQXBWHUSCITJW-UHFFFAOYSA-N 0 0 209.032 0.542 10 0 BCAERN Cc1cccc(NC(=O)[C@@H]2CSCN2)n1 ZINC000019814006 179139412 /nfs/dbraw/zinc/13/94/12/179139412.db2.gz IDXVCCXBHSTKCL-QMMMGPOBSA-N 0 0 223.301 0.991 10 0 BCAERN COCC(=O)N1CCC(OC2COC2)CC1 ZINC000725242633 537986382 /nfs/dbraw/zinc/98/63/82/537986382.db2.gz OQTHMXGMLFQDMW-UHFFFAOYSA-N 0 0 229.276 0.039 10 0 BCAERN Cc1cccc(O[C@@H](C)C(=O)NC(N)=O)c1 ZINC000005865704 179173412 /nfs/dbraw/zinc/17/34/12/179173412.db2.gz VZKJAJGETJJSBY-QMMMGPOBSA-N 0 0 222.244 0.957 10 0 BCAERN Cc1cccc(O[C@@H](C)C(=O)NC(N)=O)c1N ZINC000035283463 179173764 /nfs/dbraw/zinc/17/37/64/179173764.db2.gz ZEIYSCIIFIXONF-ZETCQYMHSA-N 0 0 237.259 0.539 10 0 BCAERN C[C@H](C(N)=O)[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844172 347182111 /nfs/dbraw/zinc/18/21/11/347182111.db2.gz UKNVDOWSNUVACL-SSDOTTSWSA-N 0 0 214.265 0.047 10 0 BCAERN O=S(=O)(c1ccccc1)[C@H]1CNCCO1 ZINC000149469276 347187651 /nfs/dbraw/zinc/18/76/51/347187651.db2.gz IXYCQZXROQCJII-JTQLQIEISA-N 0 0 227.285 0.406 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CCC[C@H]1C)C(N)=O ZINC000382180383 347218018 /nfs/dbraw/zinc/21/80/18/347218018.db2.gz OAKWXEBRXXJOJB-IWSPIJDZSA-N 0 0 212.293 0.803 10 0 BCAERN CN(C)[C@@H]1CC[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000250346278 362799254 /nfs/dbraw/zinc/79/92/54/362799254.db2.gz GMVCZGPDZAGXFQ-BBBLOLIVSA-N 0 0 212.293 0.486 10 0 BCAERN O=S1(=O)CC2(C1)NCCc1ccsc12 ZINC000725242901 537987831 /nfs/dbraw/zinc/98/78/31/537987831.db2.gz VRGKDCHYICTXSF-UHFFFAOYSA-N 0 0 229.326 0.518 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CC[C@@](C)(O)C1 ZINC000188885283 347291069 /nfs/dbraw/zinc/29/10/69/347291069.db2.gz LSWMKAZRCIQDED-JBLDHEPKSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1cccc([C@H]2NC(=O)[C@H]3COCCN32)c1 ZINC000093883283 179205735 /nfs/dbraw/zinc/20/57/35/179205735.db2.gz PYLXFUSSMXWWND-NEPJUHHUSA-N 0 0 232.283 0.824 10 0 BCAERN CC(C)C(=O)CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000250697970 362816572 /nfs/dbraw/zinc/81/65/72/362816572.db2.gz RJTLHNQRBQGJTG-NSHDSACASA-N 0 0 210.321 0.992 10 0 BCAERN CC(C)C(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675055324 537989225 /nfs/dbraw/zinc/98/92/25/537989225.db2.gz PKVUEDXFZDOAAS-NXEZZACHSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H]([C@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000167832009 347311827 /nfs/dbraw/zinc/31/18/27/347311827.db2.gz HZRVGZWTGVRFHP-XPUUQOCRSA-N 0 0 203.263 0.481 10 0 BCAERN Cc1cccc2c1NC(=O)[C@@]2(O)C[C@@H](C)O ZINC000026464817 179219724 /nfs/dbraw/zinc/21/97/24/179219724.db2.gz LWKFMSNAYIPVAA-PRHODGIISA-N 0 0 221.256 0.906 10 0 BCAERN CNC(=O)[C@H](C)N1CCCC[C@H]1C(C)=O ZINC000251042802 362835286 /nfs/dbraw/zinc/83/52/86/362835286.db2.gz PFPHKFQERNYNFV-WPRPVWTQSA-N 0 0 212.293 0.564 10 0 BCAERN [NH3+]CCCC[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568013 347439693 /nfs/dbraw/zinc/43/96/93/347439693.db2.gz ACULPNADMYIIAV-LURJTMIESA-N 0 0 213.237 0.502 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@@H](C)OC)CCOC1 ZINC000401641298 347465490 /nfs/dbraw/zinc/46/54/90/347465490.db2.gz KBTABAVSAZHRDV-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN OC[C@H]1COCCN1c1nccnc1Cl ZINC000159130722 347477164 /nfs/dbraw/zinc/47/71/64/347477164.db2.gz FSTODRVMEGHJRG-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)nc1C ZINC000616973440 347544106 /nfs/dbraw/zinc/54/41/06/347544106.db2.gz XTFSZSIYFGJWOU-SNVBAGLBSA-N 0 0 233.271 0.317 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCCCC1(F)F ZINC000616956816 347529860 /nfs/dbraw/zinc/52/98/60/347529860.db2.gz CUYXWZULUWTXFL-JGVFFNPUSA-N 0 0 246.257 0.817 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCC(F)(F)C1 ZINC000616957207 347530568 /nfs/dbraw/zinc/53/05/68/347530568.db2.gz LEPKZPRZHLOGOL-NKWVEPMBSA-N 0 0 232.230 0.427 10 0 BCAERN Cc1cc(F)cc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616962517 347538072 /nfs/dbraw/zinc/53/80/72/347538072.db2.gz NJYSCYXJBRURHJ-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCNC1=O)C(C)(C)C ZINC000616963991 347542525 /nfs/dbraw/zinc/54/25/25/347542525.db2.gz FEGJIOVUBCSCLW-HTQZYQBOSA-N 0 0 212.293 0.673 10 0 BCAERN O=C(Cc1nccs1)[C@@H]1CCS(=O)(=O)C1 ZINC000149872243 347542590 /nfs/dbraw/zinc/54/25/90/347542590.db2.gz QQNLVFQEGOXVIA-SSDOTTSWSA-N 0 0 245.325 0.689 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCNC2=O)c1C ZINC000616973157 347552515 /nfs/dbraw/zinc/55/25/15/347552515.db2.gz QWWLHKRHWSLVOB-LLVKDONJSA-N 0 0 232.283 0.922 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCCC2(CC2)C1 ZINC000616973074 347552790 /nfs/dbraw/zinc/55/27/90/347552790.db2.gz QASCYCDTFGJMGD-VHSXEESVSA-N 0 0 236.315 0.962 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CC(n2cccn2)C1 ZINC000590814650 347567373 /nfs/dbraw/zinc/56/73/73/347567373.db2.gz XLXFUMMDPKRFDL-UHFFFAOYSA-N 0 0 244.254 0.681 10 0 BCAERN Cc1noc(CNc2cc(F)ncn2)n1 ZINC000150053836 347592091 /nfs/dbraw/zinc/59/20/91/347592091.db2.gz FOXPKBMMDVFOBV-UHFFFAOYSA-N 0 0 209.184 0.919 10 0 BCAERN Cc1ccccc1CC(=O)N1CCO[C@H](CO)C1 ZINC000168380911 179256970 /nfs/dbraw/zinc/25/69/70/179256970.db2.gz DNWSLUWPSOEDIZ-ZDUSSCGKSA-N 0 0 249.310 0.757 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2n[nH]cc2c1 ZINC000616968370 347548250 /nfs/dbraw/zinc/54/82/50/347548250.db2.gz WHFZZYQULNNCDR-SNVBAGLBSA-N 0 0 244.254 0.181 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)c(C)c1 ZINC000616972116 347550512 /nfs/dbraw/zinc/55/05/12/347550512.db2.gz AGRZVMBSJUXYLM-LLVKDONJSA-N 0 0 232.283 0.922 10 0 BCAERN O=C(CCC1CCCC1)N[C@@H]1CCNC1=O ZINC000616972199 347551146 /nfs/dbraw/zinc/55/11/46/347551146.db2.gz BYLVUNUMCZQFGB-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616972251 347551218 /nfs/dbraw/zinc/55/12/18/347551218.db2.gz CWYZPCDCZJEZAJ-SNVBAGLBSA-N 0 0 218.256 0.613 10 0 BCAERN O=C(CC1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000149896323 347551235 /nfs/dbraw/zinc/55/12/35/347551235.db2.gz CGGQFJFOWFNUSH-MRVPVSSYSA-N 0 0 202.275 0.790 10 0 BCAERN Cn1ccnc1C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000149897269 347551377 /nfs/dbraw/zinc/55/13/77/347551377.db2.gz JALMLNFVLPCIEC-SSDOTTSWSA-N 0 0 228.273 0.038 10 0 BCAERN Cc1n[nH]c(=S)n1CC(=O)NC1CC1 ZINC000036782608 347621150 /nfs/dbraw/zinc/62/11/50/347621150.db2.gz AZRONNQMEFQUOH-UHFFFAOYSA-N 0 0 212.278 0.528 10 0 BCAERN Cc1ccccc1CNC(=O)c1nonc1N ZINC000054430745 179281467 /nfs/dbraw/zinc/28/14/67/179281467.db2.gz FURQGGVKWOLGSZ-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660484 535064551 /nfs/dbraw/zinc/06/45/51/535064551.db2.gz GORNITOERLCMQE-SCZZXKLOSA-N 0 0 249.376 0.766 10 0 BCAERN Cc1ccccc1CNC(=O)C1=NNC(=O)CC1 ZINC000047916759 179278844 /nfs/dbraw/zinc/27/88/44/179278844.db2.gz FONZDVVDMWJNJS-UHFFFAOYSA-N 0 0 245.282 0.877 10 0 BCAERN COC(=O)[C@H]([C@@H](C)O)[C@H](O)c1ccccc1 ZINC000196229070 347838820 /nfs/dbraw/zinc/83/88/20/347838820.db2.gz JIIGTRBYXHJALA-FBIMIBRVSA-N 0 0 224.256 0.890 10 0 BCAERN C[C@H](C(=O)OC(C)(C)C)N1CCOC[C@H]1CO ZINC000253078726 347929694 /nfs/dbraw/zinc/92/96/94/347929694.db2.gz TZFIUXUVSQMITE-NXEZZACHSA-N 0 0 245.319 0.410 10 0 BCAERN CCCOC[C@H]1C[C@@H](C(C)=O)C(=O)O1 ZINC000196498169 347910453 /nfs/dbraw/zinc/91/04/53/347910453.db2.gz FXYGTPNNEISVOF-BDAKNGLRSA-N 0 0 200.234 0.934 10 0 BCAERN CCCN(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000669381696 537995888 /nfs/dbraw/zinc/99/58/88/537995888.db2.gz RZNWNCGOESHXAU-SECBINFHSA-N 0 0 233.308 0.987 10 0 BCAERN CCN(CC)c1ccnc(S(C)(=O)=O)n1 ZINC000196637936 347967514 /nfs/dbraw/zinc/96/75/14/347967514.db2.gz RMUUQCOECHYSLF-UHFFFAOYSA-N 0 0 229.305 0.726 10 0 BCAERN COc1cc(C(N)=O)c(N)c(OC)c1OC ZINC000196604544 347951386 /nfs/dbraw/zinc/95/13/86/347951386.db2.gz OUXTUSBMHNCHLI-UHFFFAOYSA-N 0 0 226.232 0.394 10 0 BCAERN O=C1COCCN1c1ccccc1CO ZINC000725244002 537996562 /nfs/dbraw/zinc/99/65/62/537996562.db2.gz FUHDVMWCCFQIPQ-UHFFFAOYSA-N 0 0 207.229 0.542 10 0 BCAERN OC[C@@H](O)CSCCO[C@H]1CC1(F)F ZINC000594890954 348124548 /nfs/dbraw/zinc/12/45/48/348124548.db2.gz RQILSUYYPPBEPH-RQJHMYQMSA-N 0 0 228.260 0.497 10 0 BCAERN COC(=O)C(=O)N1CCC[C@@H](C(C)(C)O)C1 ZINC000616571041 348093978 /nfs/dbraw/zinc/09/39/78/348093978.db2.gz JKOFNBAUMJULBX-MRVPVSSYSA-N 0 0 229.276 0.169 10 0 BCAERN CCOC(=O)[C@]1(C(=O)[O-])C[NH+]2CCC1CC2 ZINC000725244482 537999099 /nfs/dbraw/zinc/99/90/99/537999099.db2.gz VTSYTAFSXYXIOT-LLVKDONJSA-N 0 0 227.260 0.346 10 0 BCAERN CC[C@@]1(C(=O)OC)OC12CC(S(C)(=O)=O)C2 ZINC000669382419 537999560 /nfs/dbraw/zinc/99/95/60/537999560.db2.gz HKHWXLXPMBGFMR-GDRRJGKNSA-N 0 0 248.300 0.284 10 0 BCAERN COC[C@@H](O)Cc1cn(Cc2ccncc2)nn1 ZINC000616571525 348199848 /nfs/dbraw/zinc/19/98/48/348199848.db2.gz YRCQANNGZCTRHY-LBPRGKRZSA-N 0 0 248.286 0.271 10 0 BCAERN OC[C@H]1COCCN1c1ccnc(Cl)n1 ZINC000159133715 348203390 /nfs/dbraw/zinc/20/33/90/348203390.db2.gz GVBZXLQGDXLVOH-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN COC(=O)[C@@H](N[C@@H]1CCCC[C@H]1O)C1CC1 ZINC000595456991 348255296 /nfs/dbraw/zinc/25/52/96/348255296.db2.gz XOASPNUVIFLTMM-MXWKQRLJSA-N 0 0 227.304 0.831 10 0 BCAERN OC[C@@H]1COCCN1c1cccc(Cl)n1 ZINC000159135013 348270179 /nfs/dbraw/zinc/27/01/79/348270179.db2.gz FMGMPQLCHRIYDF-MRVPVSSYSA-N 0 0 228.679 0.933 10 0 BCAERN CCCNS(=O)(=O)C[C@H](O)C1CC1 ZINC000725245348 538001065 /nfs/dbraw/zinc/00/10/65/538001065.db2.gz CCTCQLGIKJQYLM-QMMMGPOBSA-N 0 0 207.295 0.087 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]1(C)c1cnn(C)c1 ZINC000669382457 538000710 /nfs/dbraw/zinc/00/07/10/538000710.db2.gz HWERCXXJQBEHBZ-IUCAKERBSA-N 0 0 230.651 0.774 10 0 BCAERN Cc1cccnc1NC(=O)[C@H]1CSCN1 ZINC000019814069 179393248 /nfs/dbraw/zinc/39/32/48/179393248.db2.gz HPLZMRLHRLWTQS-MRVPVSSYSA-N 0 0 223.301 0.991 10 0 BCAERN C[C@@H]1C[N@@H+]([C@@H]2CC[C@H]2C(=O)[O-])CCN1C ZINC000251630559 362892645 /nfs/dbraw/zinc/89/26/45/362892645.db2.gz FJSGGPQYSLACMQ-OPRDCNLKSA-N 0 0 212.293 0.486 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCN(C)[C@H](C)C1 ZINC000251780291 362914401 /nfs/dbraw/zinc/91/44/01/362914401.db2.gz FMTMNFXXOXJDFH-OPRDCNLKSA-N 0 0 214.309 0.874 10 0 BCAERN COC(=O)CNc1nsnc1Cl ZINC000037372254 348356266 /nfs/dbraw/zinc/35/62/66/348356266.db2.gz HHJWINVJVYUHFV-UHFFFAOYSA-N 0 0 207.642 0.776 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@H]2OCC ZINC000669382810 538002861 /nfs/dbraw/zinc/00/28/61/538002861.db2.gz MESIHBCZTUFNMA-WCABBAIRSA-N 0 0 230.260 0.513 10 0 BCAERN Cn1ncc(CC(=O)[C@@]2(C)CCCO2)n1 ZINC000307385234 352538877 /nfs/dbraw/zinc/53/88/77/352538877.db2.gz JWMQPNBIXWBENO-SNVBAGLBSA-N 0 0 209.249 0.496 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCC[C@@H]2OC ZINC000669382688 538005503 /nfs/dbraw/zinc/00/55/03/538005503.db2.gz IYBUDMLWTYTDAK-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN O=C([O-])C1=NOC2(C1)C[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000725246210 538004890 /nfs/dbraw/zinc/00/48/90/538004890.db2.gz LZBFZKIMWSNTRR-UZRSXYIYSA-N 0 0 210.233 0.501 10 0 BCAERN COC(=O)c1cn(CCC2(O)CCC2)nn1 ZINC000396910285 349988724 /nfs/dbraw/zinc/98/87/24/349988724.db2.gz JCDCRGRRBJEJST-UHFFFAOYSA-N 0 0 225.248 0.370 10 0 BCAERN Cc1ccnc(NC(=O)Cn2cc(N)cn2)c1 ZINC000035321104 179435231 /nfs/dbraw/zinc/43/52/31/179435231.db2.gz LTWLHJADMCORDY-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN CCOC(=O)[C@]1(CC)OC1(COC)COC ZINC000669382746 538005439 /nfs/dbraw/zinc/00/54/39/538005439.db2.gz LEQBXCSAAMJBFH-NSHDSACASA-N 0 0 232.276 0.760 10 0 BCAERN O=C([C@@H]1CCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000027932789 348464484 /nfs/dbraw/zinc/46/44/84/348464484.db2.gz IFVSAUCUZAOEEB-MNOVXSKESA-N 0 0 224.304 0.472 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1cc(C#N)cnn1 ZINC000396925241 349997224 /nfs/dbraw/zinc/99/72/24/349997224.db2.gz ABFXBVLSECEGAQ-SCZZXKLOSA-N 0 0 218.260 0.698 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@@]1(C)c1cn(C)cn1 ZINC000669383493 538008861 /nfs/dbraw/zinc/00/88/61/538008861.db2.gz RWCRVCRQYDPOAM-DTWKUNHWSA-N 0 0 230.651 0.774 10 0 BCAERN COC(=O)[C@H](C)N(C)Cc1cnc2n1CCC2 ZINC000597117980 348663206 /nfs/dbraw/zinc/66/32/06/348663206.db2.gz UZHKDTPPUDELQX-VIFPVBQESA-N 0 0 237.303 0.823 10 0 BCAERN Cc1cnc(NCCC[C@@H]([NH3+])C(=O)[O-])nc1 ZINC000001756678 179633159 /nfs/dbraw/zinc/63/31/59/179633159.db2.gz GZOFIWBTIKDAEJ-MRVPVSSYSA-N 0 0 224.264 0.389 10 0 BCAERN Cc1cncc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000124112435 179671480 /nfs/dbraw/zinc/67/14/80/179671480.db2.gz UYODGGCPWVCIRA-SNVBAGLBSA-N 0 0 233.271 0.142 10 0 BCAERN CCO[C@]1(C(=O)N2CC(O)(CC)C2)CCOC1 ZINC000401939831 348779498 /nfs/dbraw/zinc/77/94/98/348779498.db2.gz RHUNMDFZCVDBCO-GFCCVEGCSA-N 0 0 243.303 0.165 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1ccon1 ZINC000128506034 348764145 /nfs/dbraw/zinc/76/41/45/348764145.db2.gz JCSHFVWQWOWXLK-SECBINFHSA-N 0 0 237.259 0.367 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1cnc(N)c1 ZINC000725247547 538013804 /nfs/dbraw/zinc/01/38/04/538013804.db2.gz PVGZYNPBRJLFOZ-SFYZADRCSA-N 0 0 210.281 0.941 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1cnc(N)c1 ZINC000725247271 538012048 /nfs/dbraw/zinc/01/20/48/538012048.db2.gz FUCSRBKAYZUQOB-QMMMGPOBSA-N 0 0 210.281 0.626 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]1(C)c1cnn(C)c1 ZINC000669383910 538014112 /nfs/dbraw/zinc/01/41/12/538014112.db2.gz XXBBTQKIVWULCA-WCBMZHEXSA-N 0 0 210.233 0.597 10 0 BCAERN COCCC(=O)N1CC[C@]2(CO)CCC[C@@H]12 ZINC000669384318 538015158 /nfs/dbraw/zinc/01/51/58/538015158.db2.gz SNLLWNURTWPYMD-PWSUYJOCSA-N 0 0 227.304 0.786 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCCCOC(C)C ZINC000054076239 348879514 /nfs/dbraw/zinc/87/95/14/348879514.db2.gz XUPQBDLASYAOEL-SECBINFHSA-N 0 0 202.298 0.526 10 0 BCAERN COC(=O)[C@@H](CC(=O)C(C)C)C(C)=O ZINC000725247986 538015316 /nfs/dbraw/zinc/01/53/16/538015316.db2.gz GJPKGJWOVSUQTD-QMMMGPOBSA-N 0 0 200.234 0.980 10 0 BCAERN CC(=O)N1C(=O)CC[C@H]1C(=O)OC(C)(C)C ZINC000204600134 490203267 /nfs/dbraw/zinc/20/32/67/490203267.db2.gz ZXHXFRISBDTCKG-QMMMGPOBSA-N 0 0 227.260 0.866 10 0 BCAERN CC[C@H](C(N)=O)n1c(C)c(N)ccc1=O ZINC000725248747 538017315 /nfs/dbraw/zinc/01/73/15/538017315.db2.gz DJNUIBZWBGYBHU-MRVPVSSYSA-N 0 0 209.249 0.175 10 0 BCAERN CCNC(=O)[C@@H](C)n1cccc(N)c1=O ZINC000725248910 538017907 /nfs/dbraw/zinc/01/79/07/538017907.db2.gz YKFQVOJYFFMWSN-SSDOTTSWSA-N 0 0 209.249 0.128 10 0 BCAERN Nc1nc(Br)n([C@@H]2CCOC2=O)n1 ZINC000725249004 538017939 /nfs/dbraw/zinc/01/79/39/538017939.db2.gz LCYLYRSWUBHWOI-GSVOUGTGSA-N 0 0 247.052 0.111 10 0 BCAERN Nc1nc(Br)n(Cc2cnoc2)n1 ZINC000725248738 538017988 /nfs/dbraw/zinc/01/79/88/538017988.db2.gz BEGLMFCTBCVXII-UHFFFAOYSA-N 0 0 244.052 0.659 10 0 BCAERN CCN1CC[C@@H](n2ncc(N)c2C)C1=O ZINC000725249335 538019503 /nfs/dbraw/zinc/01/95/03/538019503.db2.gz BZZNZTSGTSIPNF-SECBINFHSA-N 0 0 208.265 0.567 10 0 BCAERN CCN1CC[C@H](n2ncc(N)c2C)C1=O ZINC000725249336 538019553 /nfs/dbraw/zinc/01/95/53/538019553.db2.gz BZZNZTSGTSIPNF-VIFPVBQESA-N 0 0 208.265 0.567 10 0 BCAERN Cc1cnn(C)c1[C@H]1NC(=O)[C@H]2CCCCN21 ZINC000285172426 179724148 /nfs/dbraw/zinc/72/41/48/179724148.db2.gz PWAOUKZWDRVLDH-KOLCDFICSA-N 0 0 234.303 0.711 10 0 BCAERN CC(C)[C@H](C)n1c(=O)c(N)cn(C)c1=O ZINC000725249227 538019753 /nfs/dbraw/zinc/01/97/53/538019753.db2.gz FUTMNIZGALLMJM-ZETCQYMHSA-N 0 0 211.265 0.346 10 0 BCAERN O=C(NCCc1ccoc1)[C@H]1CNC(=O)C1 ZINC000618479185 349049764 /nfs/dbraw/zinc/04/97/64/349049764.db2.gz COHVRZIIRLEEMK-SECBINFHSA-N 0 0 222.244 0.074 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1cc(N)nn1 ZINC000725249991 538022533 /nfs/dbraw/zinc/02/25/33/538022533.db2.gz SWRYUXHKSBXBLE-NKWVEPMBSA-N 0 0 211.269 0.336 10 0 BCAERN Cc1nn(C)cc1Cn1ncc(N)c1C ZINC000725249782 538023549 /nfs/dbraw/zinc/02/35/49/538023549.db2.gz GWEPPSGJPZVZIW-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN Cc1nn(C)c(Cl)c1Cn1ncc(N)n1 ZINC000725250251 538024561 /nfs/dbraw/zinc/02/45/61/538024561.db2.gz DGDBJXDWGMNUKC-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN CCOC(=O)C(=O)N1CCC[C@H](C(C)(C)O)C1 ZINC000616572768 349062747 /nfs/dbraw/zinc/06/27/47/349062747.db2.gz VBEXJFSKNZQGRG-VIFPVBQESA-N 0 0 243.303 0.559 10 0 BCAERN Nc1cccnc1CNC(=O)[C@@H]1CCOC1 ZINC000616572837 349063778 /nfs/dbraw/zinc/06/37/78/349063778.db2.gz PJMVLRVBLOWGGQ-MRVPVSSYSA-N 0 0 221.260 0.317 10 0 BCAERN Nc1cccnc1CNC(=O)[C@H]1CCOC1 ZINC000616572838 349063910 /nfs/dbraw/zinc/06/39/10/349063910.db2.gz PJMVLRVBLOWGGQ-QMMMGPOBSA-N 0 0 221.260 0.317 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ncnc2nc[nH]c21 ZINC000308919149 349068123 /nfs/dbraw/zinc/06/81/23/349068123.db2.gz IFXQWYKJRQORDP-NTSWFWBYSA-N 0 0 205.221 0.146 10 0 BCAERN COc1ncccc1Cn1ncc(N)n1 ZINC000725250496 538026449 /nfs/dbraw/zinc/02/64/49/538026449.db2.gz KQGPNOOXNSNTEO-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN COC(=O)[C@@H](C)Cn1cc(S(C)(=O)=O)cn1 ZINC000725250605 538026538 /nfs/dbraw/zinc/02/65/38/538026538.db2.gz JTDSYPHNRQDXJA-ZETCQYMHSA-N 0 0 246.288 0.096 10 0 BCAERN Nc1cnn(CCOC2CCOCC2)n1 ZINC000725250832 538027688 /nfs/dbraw/zinc/02/76/88/538027688.db2.gz SXEZNOMRJLHQHK-UHFFFAOYSA-N 0 0 212.253 0.056 10 0 BCAERN C[C@H]([NH2+]CCC1(C)OCCO1)C(=O)[O-] ZINC000616579256 349138665 /nfs/dbraw/zinc/13/86/65/349138665.db2.gz RXAWFMCHTNISQV-ZETCQYMHSA-N 0 0 203.238 0.202 10 0 BCAERN Nc1cnn(CCO[C@@H]2CC2(F)F)n1 ZINC000725250546 538026152 /nfs/dbraw/zinc/02/61/52/538026152.db2.gz LQMDXKDZJZJDCQ-RXMQYKEDSA-N 0 0 204.180 0.285 10 0 BCAERN Cc1csc([C@H](C[NH3+])CC(=O)[O-])n1 ZINC000082912441 179796705 /nfs/dbraw/zinc/79/67/05/179796705.db2.gz AGZZNFXSTUBIKG-LURJTMIESA-N 0 0 200.263 0.969 10 0 BCAERN CCn1cc(Cn2cc(N)nn2)c(C)n1 ZINC000725251159 538029325 /nfs/dbraw/zinc/02/93/25/538029325.db2.gz YABJOIWEWCGQLM-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CC[C@H](C)[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725251436 538029677 /nfs/dbraw/zinc/02/96/77/538029677.db2.gz IDANZECXOCGSSJ-WPRPVWTQSA-N 0 0 246.332 0.694 10 0 BCAERN CC[C@H](O)CCCn1cc(S(C)(=O)=O)cn1 ZINC000725251404 538030053 /nfs/dbraw/zinc/03/00/53/538030053.db2.gz HFZXAACYTIGMHA-VIFPVBQESA-N 0 0 246.332 0.838 10 0 BCAERN Cc1n[nH]c(=O)c2c(N)n(-c3ccccc3)nc21 ZINC000021782059 179815774 /nfs/dbraw/zinc/81/57/74/179815774.db2.gz POHAGVUDYVZCCO-UHFFFAOYSA-N 0 0 241.254 0.999 10 0 BCAERN COC(=O)CCCCN1CCOC[C@@H]1CO ZINC000599471004 349194085 /nfs/dbraw/zinc/19/40/85/349194085.db2.gz WZIQXTGRSBTKFL-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN O=C1NCCn2ncc(Br)c21 ZINC000616582112 349292477 /nfs/dbraw/zinc/29/24/77/349292477.db2.gz DJTINKMMVOABCE-UHFFFAOYSA-N 0 0 216.038 0.389 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)[C@@H](C)n1cncn1 ZINC000036733478 179827992 /nfs/dbraw/zinc/82/79/92/179827992.db2.gz GACMXTJEKJPVFY-MRVPVSSYSA-N 0 0 234.263 0.818 10 0 BCAERN CCC(=O)[C@H](C)N1CCS(=O)(=O)C[C@H]1C ZINC000299899226 349278462 /nfs/dbraw/zinc/27/84/62/349278462.db2.gz XSVDLXLMJOONMN-BDAKNGLRSA-N 0 0 233.333 0.473 10 0 BCAERN Cc1nc(-c2cnccn2)n2c(=O)[nH]nc2c1C ZINC000045955688 179869957 /nfs/dbraw/zinc/86/99/57/179869957.db2.gz HVIQGCOGCQAEAK-UHFFFAOYSA-N 0 0 242.242 0.491 10 0 BCAERN CC(=O)N[C@@H]1c2ccccc2C[C@@H]1NC(C)=O ZINC000256294132 349388799 /nfs/dbraw/zinc/38/87/99/349388799.db2.gz YQFMOKNQDWCVRD-QWHCGFSZSA-N 0 0 232.283 0.925 10 0 BCAERN Nc1cc(S(N)(=O)=O)sc1CC1CC1 ZINC000725254045 538042691 /nfs/dbraw/zinc/04/26/91/538042691.db2.gz CLADDEDEWDXJOT-UHFFFAOYSA-N 0 0 232.330 0.930 10 0 BCAERN CCCc1sc(S(N)(=O)=O)cc1N ZINC000725254219 538044112 /nfs/dbraw/zinc/04/41/12/538044112.db2.gz VLWQHJLIPATQCO-UHFFFAOYSA-N 0 0 220.319 0.930 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)C[C@H](C)S1 ZINC000300900710 349425665 /nfs/dbraw/zinc/42/56/65/349425665.db2.gz NOJNPZQLOJRFKO-YUMQZZPRSA-N 0 0 242.348 0.854 10 0 BCAERN CCOC(=O)[C@H]1O[C@]12COC(C)(C)C2 ZINC000306838500 538045460 /nfs/dbraw/zinc/04/54/60/538045460.db2.gz XNSWPMHIEXPUJX-GMSGAONNSA-N 0 0 200.234 0.886 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000055280573 350074699 /nfs/dbraw/zinc/07/46/99/350074699.db2.gz HJGKWUUIGOVNIJ-YIZRAAEISA-N 0 0 201.266 0.705 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)[C@@H](C)O ZINC000395738041 323240776 /nfs/dbraw/zinc/24/07/76/323240776.db2.gz IUOTZBDZTGMHKB-JXUBOQSCSA-N 0 0 215.293 0.830 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@H](O)[C@H](C)C1 ZINC000159373499 350081229 /nfs/dbraw/zinc/08/12/29/350081229.db2.gz OOMJAIVTGFPTFS-BDAKNGLRSA-N 0 0 221.322 0.427 10 0 BCAERN Nc1cc(C(=O)NC[C@H]2CCCOC2)[nH]n1 ZINC000070647016 350039252 /nfs/dbraw/zinc/03/92/52/350039252.db2.gz GXZHOFLUCFDDTJ-SSDOTTSWSA-N 0 0 224.264 0.148 10 0 BCAERN CCOCc1c(N)n(C)nc1C(=O)OC ZINC000725254665 538047998 /nfs/dbraw/zinc/04/79/98/538047998.db2.gz NXXUUBWVATVYAZ-UHFFFAOYSA-N 0 0 213.237 0.325 10 0 BCAERN COC(=O)C(C(=O)OC)c1ccc(F)cn1 ZINC000217650078 350067115 /nfs/dbraw/zinc/06/71/15/350067115.db2.gz NXLUGBDOSVTOCR-UHFFFAOYSA-N 0 0 227.191 0.650 10 0 BCAERN COC(=O)c1nc(Cl)c[n+]([O-])c1C ZINC000218272172 350087969 /nfs/dbraw/zinc/08/79/69/350087969.db2.gz GVTKFOSWYYJAJQ-UHFFFAOYSA-N 0 0 202.597 0.463 10 0 BCAERN COCCOC[C@H](O)CC(F)(F)F ZINC000725255283 538050693 /nfs/dbraw/zinc/05/06/93/538050693.db2.gz IFGKGKMFSHCLMS-ZCFIWIBFSA-N 0 0 202.172 0.963 10 0 BCAERN Cc1nc(N[C@H]2C[C@H]2C)sc1S(N)(=O)=O ZINC000336716859 180025656 /nfs/dbraw/zinc/02/56/56/180025656.db2.gz XOVGGZVTVJWUDZ-XINAWCOVSA-N 0 0 247.345 0.919 10 0 BCAERN [NH3+]CCCn1nnc(C(=O)[O-])c1C1CCCC1 ZINC000725255568 538052104 /nfs/dbraw/zinc/05/21/04/538052104.db2.gz DUUXMFYCYJQSSF-UHFFFAOYSA-N 0 0 238.291 0.983 10 0 BCAERN Cc1nc([C@H](C)N[C@@H](C)C(N)=O)cs1 ZINC000036915620 180051059 /nfs/dbraw/zinc/05/10/59/180051059.db2.gz HZPXCTHOKLQQAY-WDSKDSINSA-N 0 0 213.306 0.976 10 0 BCAERN COC(=O)c1cccc2c1C[C@H](C(=O)[O-])[NH2+]C2 ZINC000725255502 538051634 /nfs/dbraw/zinc/05/16/34/538051634.db2.gz CSAAPFYTTMNBDP-SNVBAGLBSA-N 0 0 235.239 0.572 10 0 BCAERN CN[C@H](C(=O)OC)[C@H](C)n1nccc1C ZINC000725255894 538054341 /nfs/dbraw/zinc/05/43/41/538054341.db2.gz GRPUGTWMFVBGCW-IUCAKERBSA-N 0 0 211.265 0.514 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(S(=O)(=O)C(F)F)C1 ZINC000159423588 350135703 /nfs/dbraw/zinc/13/57/03/350135703.db2.gz IPABARIEOXFUHH-PHDIDXHHSA-N 0 0 229.248 0.242 10 0 BCAERN C[C@H](c1ccc2c(c1)OCCO2)S(N)(=O)=O ZINC000050350248 538056042 /nfs/dbraw/zinc/05/60/42/538056042.db2.gz QNNKELBSQFEQLZ-SSDOTTSWSA-N 0 0 243.284 0.807 10 0 BCAERN COC(=O)[C@@H]1c2cc(N)ccc2N(C)C1=O ZINC000725256262 538056450 /nfs/dbraw/zinc/05/64/50/538056450.db2.gz ZSYSTADVFOXVIH-SECBINFHSA-N 0 0 220.228 0.502 10 0 BCAERN Cc1nc2c(c(=O)n1C)[C@H](CCO)C(=O)S2 ZINC000038806834 180068366 /nfs/dbraw/zinc/06/83/66/180068366.db2.gz KGTSDASCSXJZEN-LURJTMIESA-N 0 0 240.284 0.187 10 0 BCAERN CCC[C@]1(C)C(=O)CS(=O)(=O)N1CC ZINC000725256483 538058171 /nfs/dbraw/zinc/05/81/71/538058171.db2.gz PTBJIRXFCIVDPF-SECBINFHSA-N 0 0 219.306 0.780 10 0 BCAERN Cc1nc2ncc3c(ccoc3=O)n2n1 ZINC000072416006 180113900 /nfs/dbraw/zinc/11/39/00/180113900.db2.gz GNMSGWHAHMRGNW-UHFFFAOYSA-N 0 0 202.173 0.539 10 0 BCAERN CCC[C@]1(C)C(=O)CS(=O)(=O)N1C ZINC000725256617 538058459 /nfs/dbraw/zinc/05/84/59/538058459.db2.gz YENQVIJKKSZXON-MRVPVSSYSA-N 0 0 205.279 0.390 10 0 BCAERN O=C1N(Br)C(=O)C(F)(F)C1(F)F ZINC000034129892 350171429 /nfs/dbraw/zinc/17/14/29/350171429.db2.gz KWDJYEDQIJDOJI-UHFFFAOYSA-N 0 0 249.945 0.936 10 0 BCAERN CCCCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345552199 168616627 /nfs/dbraw/zinc/61/66/27/168616627.db2.gz ZUVCXEVFQNMKFO-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN Cc1nc2nnc(C(=O)OC(C)C)c(C)n2n1 ZINC000072452871 180116340 /nfs/dbraw/zinc/11/63/40/180116340.db2.gz BMXGSDFTFTVPJS-UHFFFAOYSA-N 0 0 235.247 0.701 10 0 BCAERN CO[C@H](C)C(O)=CC(=O)[C@@H]1CCCO1 ZINC000725257264 538065751 /nfs/dbraw/zinc/06/57/51/538065751.db2.gz MUKOUVPHKJNRRF-XCBNKYQSSA-N 0 0 200.234 0.729 10 0 BCAERN Cc1ncc(C[S@](C)=O)c(CO)c1O ZINC000031572095 180162128 /nfs/dbraw/zinc/16/21/28/180162128.db2.gz QAUCAMWJGUVXOE-CQSZACIVSA-N 0 0 215.274 0.466 10 0 BCAERN Cc1ncc(N)cc1C(=O)Nc1cn[nH]c1 ZINC000038095151 180164145 /nfs/dbraw/zinc/16/41/45/180164145.db2.gz ZVXGLWIYEDSXSN-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCOC[C@@H]1C ZINC000038095153 180164186 /nfs/dbraw/zinc/16/41/86/180164186.db2.gz FOQYRGOFSBVRBC-QMMMGPOBSA-N 0 0 235.287 0.833 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC(C)(C)CO ZINC000038095120 180164209 /nfs/dbraw/zinc/16/42/09/180164209.db2.gz VEJFLQZKLFDDOH-UHFFFAOYSA-N 0 0 223.276 0.473 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@H](O)C1CC1 ZINC000071277093 180164665 /nfs/dbraw/zinc/16/46/65/180164665.db2.gz BZODQCSKPQSHNA-NSHDSACASA-N 0 0 235.287 0.473 10 0 BCAERN COC(=O)[C@H]1C(C)(C)O[C@@H](O)C1(C)C ZINC000104845577 191066347 /nfs/dbraw/zinc/06/63/47/191066347.db2.gz NZFAJYMQCCOLQC-HTRCEHHLSA-N 0 0 202.250 0.929 10 0 BCAERN Cc1ncc(O)c(SC[C@@H](C)O)n1 ZINC000075601644 180170585 /nfs/dbraw/zinc/17/05/85/180170585.db2.gz RQPZFXDISJDXOI-RXMQYKEDSA-N 0 0 200.263 0.964 10 0 BCAERN Cc1ncc(CNC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000110361730 180150553 /nfs/dbraw/zinc/15/05/53/180150553.db2.gz MZPJMIDYPVNAHO-ZETCQYMHSA-N 0 0 239.300 0.204 10 0 BCAERN Cc1nccc(CN[C@H](C)C(=O)N2CCCC2)n1 ZINC000038037946 180190726 /nfs/dbraw/zinc/19/07/26/180190726.db2.gz MOEZLWTYEDBCDA-SNVBAGLBSA-N 0 0 248.330 0.886 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CCOC1CC1 ZINC000725257909 538070044 /nfs/dbraw/zinc/07/00/44/538070044.db2.gz ZMENZWPBVUGWQB-UHFFFAOYSA-N 0 0 248.290 0.440 10 0 BCAERN Cc1nccc(CNCC(=O)NC2CC2)n1 ZINC000038038008 180189656 /nfs/dbraw/zinc/18/96/56/180189656.db2.gz UBRAONUBVFKREB-UHFFFAOYSA-N 0 0 220.276 0.153 10 0 BCAERN Nc1nnc(I)s1 ZINC000221938772 350226372 /nfs/dbraw/zinc/22/63/72/350226372.db2.gz NACPHOOOIJYXLI-UHFFFAOYSA-N 0 0 227.030 0.725 10 0 BCAERN Cc1ncccc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000281684518 180214885 /nfs/dbraw/zinc/21/48/85/180214885.db2.gz DJOPFHHAEVQTJB-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN O=C(NC1CCC(=O)CC1)[C@H]1CCC(=O)O1 ZINC000222931617 350256425 /nfs/dbraw/zinc/25/64/25/350256425.db2.gz OPMJVVCYBWNSRE-SECBINFHSA-N 0 0 225.244 0.320 10 0 BCAERN CCCNC(=O)N=S1(=O)CCNCC1 ZINC000725261048 538085855 /nfs/dbraw/zinc/08/58/55/538085855.db2.gz IUPMGJNNKNXOQY-UHFFFAOYSA-N 0 0 219.310 0.177 10 0 BCAERN Cc1nccn1CCn1cc(N)ccc1=O ZINC000037065326 180263671 /nfs/dbraw/zinc/26/36/71/180263671.db2.gz LXPXFMLRCGRQNX-UHFFFAOYSA-N 0 0 218.260 0.636 10 0 BCAERN CC(C)COC(=O)NC1COC(=O)OC1 ZINC000223294442 350272732 /nfs/dbraw/zinc/27/27/32/350272732.db2.gz XPDHDBUKUKKMPH-UHFFFAOYSA-N 0 0 217.221 0.904 10 0 BCAERN Cn1nc(C(C)(C)C)c(=O)n(N)c1=S ZINC000034546323 350318350 /nfs/dbraw/zinc/31/83/50/350318350.db2.gz JAPPBBQNPHNVPC-UHFFFAOYSA-N 0 0 214.294 0.323 10 0 BCAERN CCS(=O)(=O)N[C@H](CO)c1ccccc1 ZINC000032015797 350406025 /nfs/dbraw/zinc/40/60/25/350406025.db2.gz ZENMXQGQIMMYBD-SNVBAGLBSA-N 0 0 229.301 0.659 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)c1nn(C)cc1N ZINC000002537287 180344186 /nfs/dbraw/zinc/34/41/86/180344186.db2.gz VMGXNCQXRUOWCJ-UHFFFAOYSA-N 0 0 248.290 0.605 10 0 BCAERN Cc1nn(C)c(N2CCC(CO)CC2)c1C=O ZINC000036720997 180354269 /nfs/dbraw/zinc/35/42/69/180354269.db2.gz RZBISMPQIBJDEC-UHFFFAOYSA-N 0 0 237.303 0.750 10 0 BCAERN Cc1nn(C)c(NCc2nncn2C)c1N ZINC000050417069 180357755 /nfs/dbraw/zinc/35/77/55/180357755.db2.gz CRQJHURWDYBQHR-UHFFFAOYSA-N 0 0 221.268 0.051 10 0 BCAERN Cc1nn(C)c(NCc2cn[nH]c2)c1N ZINC000042358653 180358317 /nfs/dbraw/zinc/35/83/17/180358317.db2.gz KICNKOVXXYJCCW-UHFFFAOYSA-N 0 0 206.253 0.646 10 0 BCAERN COC(=O)C1(C(=O)OC)CCC(O)CC1 ZINC000032176715 350415654 /nfs/dbraw/zinc/41/56/54/350415654.db2.gz DAJNIYSGUCYWHH-UHFFFAOYSA-N 0 0 216.233 0.254 10 0 BCAERN Cc1nn(C)c(OC[C@H]2CCOC2)c1N ZINC000049688491 180360815 /nfs/dbraw/zinc/36/08/15/180360815.db2.gz NMTZBELPOVCFSQ-QMMMGPOBSA-N 0 0 211.265 0.726 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ncc(N)s1 ZINC000226734569 350451019 /nfs/dbraw/zinc/45/10/19/350451019.db2.gz UPARFWAXUCVQFE-RXMQYKEDSA-N 0 0 214.294 0.662 10 0 BCAERN COC(=O)c1cc2[nH][nH]c(=O)c2c(N)c1 ZINC000014983806 350441661 /nfs/dbraw/zinc/44/16/61/350441661.db2.gz DOASRDXFDKQTTH-UHFFFAOYSA-N 0 0 207.189 0.637 10 0 BCAERN Cc1nn(CC(=O)NC2CCC2)c(C)c1N ZINC000052206469 180385009 /nfs/dbraw/zinc/38/50/09/180385009.db2.gz XTSIDNTYCSWQAQ-UHFFFAOYSA-N 0 0 222.292 0.751 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@H](CCO)C2)O1 ZINC000162950719 350483120 /nfs/dbraw/zinc/48/31/20/350483120.db2.gz NDWUHCKGFFFUMN-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1nn(CC(=O)N(C)C2CC2)c(C)c1C=O ZINC000049306501 180384292 /nfs/dbraw/zinc/38/42/92/180384292.db2.gz ONPWZTGDCNDVFY-UHFFFAOYSA-N 0 0 235.287 0.933 10 0 BCAERN CCS(=O)(=O)NCc1cn2c(n1)CCCC2 ZINC000263721407 490563458 /nfs/dbraw/zinc/56/34/58/490563458.db2.gz BIIQLSAXJGIUFS-UHFFFAOYSA-N 0 0 243.332 0.659 10 0 BCAERN Cc1nn([C@H]2CCS(=O)(=O)C2)c(N)c1Cl ZINC000043664875 180393206 /nfs/dbraw/zinc/39/32/06/180393206.db2.gz NVFDAVPHXDEYBJ-LURJTMIESA-N 0 0 249.723 0.787 10 0 BCAERN CCOC(=O)CN1CCn2ccnc2C1 ZINC000060394386 350500921 /nfs/dbraw/zinc/50/09/21/350500921.db2.gz HONUCHUUKDPPIQ-UHFFFAOYSA-N 0 0 209.249 0.262 10 0 BCAERN Cc1nn(CCn2cccn2)c(C)c1N ZINC000049314497 180389049 /nfs/dbraw/zinc/38/90/49/180389049.db2.gz MZFIQDKDCCNSTQ-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN Cc1nnc(-c2ccccc2)nc1C(N)=O ZINC000196600984 180396809 /nfs/dbraw/zinc/39/68/09/180396809.db2.gz BBVTVHLEKYBLED-UHFFFAOYSA-N 0 0 214.228 0.946 10 0 BCAERN Cc1nnc(CNc2ccc(C(N)=O)cc2)n1C ZINC000035695896 180413358 /nfs/dbraw/zinc/41/33/58/180413358.db2.gz GCYIZPYKBJLBOO-UHFFFAOYSA-N 0 0 245.286 0.835 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@H](CO)C1 ZINC000051885889 350543490 /nfs/dbraw/zinc/54/34/90/350543490.db2.gz WGYCNYCWOGPBKN-MRVPVSSYSA-N 0 0 207.295 0.039 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnnc(C)c1 ZINC000725266576 538095583 /nfs/dbraw/zinc/09/55/83/538095583.db2.gz PWXBWIADQFOTGO-UHFFFAOYSA-N 0 0 233.231 0.747 10 0 BCAERN O=S(=O)(c1ccc(Cl)cc1)N1CC(O)C1 ZINC000062809641 350558787 /nfs/dbraw/zinc/55/87/87/350558787.db2.gz AVPDIETTXWAJSV-UHFFFAOYSA-N 0 0 247.703 0.705 10 0 BCAERN COCCC1(CNCC(=O)OC)CCOCC1 ZINC000725266816 538096387 /nfs/dbraw/zinc/09/63/87/538096387.db2.gz GPLRGEAOAJGUGF-UHFFFAOYSA-N 0 0 245.319 0.582 10 0 BCAERN OCC[N@@H+]1CCO[C@H](c2ccnnc2)CC1 ZINC000616593985 350584493 /nfs/dbraw/zinc/58/44/93/350584493.db2.gz MSTXERQBACKNAD-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccnc2N)CC1 ZINC000616593887 350584982 /nfs/dbraw/zinc/58/49/82/350584982.db2.gz MAQSAZNVGKHOFP-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN CS(=O)(=O)Cc1cccc(N)c1F ZINC000229794744 350587530 /nfs/dbraw/zinc/58/75/30/350587530.db2.gz WRXKMCHUZMYWCD-UHFFFAOYSA-N 0 0 203.238 0.953 10 0 BCAERN Cn1ccnc(N[C@@H]2CCC[C@H](O)C2)c1=O ZINC000309502082 350615349 /nfs/dbraw/zinc/61/53/49/350615349.db2.gz LXZPISSIDJEDCD-BDAKNGLRSA-N 0 0 223.276 0.496 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccnn2)CC1 ZINC000616596187 350632730 /nfs/dbraw/zinc/63/27/30/350632730.db2.gz ZSNNZZMXIMHUME-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN OCCN1CCCOC[C@H]1c1ccncn1 ZINC000616597057 350636180 /nfs/dbraw/zinc/63/61/80/350636180.db2.gz LXVJSDSKZUFGMZ-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN CC1(C)CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000112259401 350653485 /nfs/dbraw/zinc/65/34/85/350653485.db2.gz LYTBTBMEKOKZSK-SECBINFHSA-N 0 0 224.304 0.771 10 0 BCAERN CCOC(=O)c1cnc2cncnc2c1O ZINC000096320794 350672229 /nfs/dbraw/zinc/67/22/29/350672229.db2.gz IBJHQYNVYNLCRC-UHFFFAOYSA-N 0 0 219.200 0.907 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@@H]1C ZINC000235667119 350721148 /nfs/dbraw/zinc/72/11/48/350721148.db2.gz WFYMZBXWBOEVLJ-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN O=S(=O)(c1ncc[n-]1)N1C[C@@H]2CCC[C@H]21 ZINC000632107318 350813802 /nfs/dbraw/zinc/81/38/02/350813802.db2.gz UVSZCCVIRLNECP-JGVFFNPUSA-N 0 0 227.289 0.583 10 0 BCAERN Nc1nnnn1Cc1coc(Br)c1 ZINC000306672508 350815152 /nfs/dbraw/zinc/81/51/52/350815152.db2.gz MDZDEQYVRBWWNH-UHFFFAOYSA-N 0 0 244.052 0.659 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cnco1 ZINC000616610428 350805467 /nfs/dbraw/zinc/80/54/67/350805467.db2.gz QHRPAVPCWUQURH-ZETCQYMHSA-N 0 0 216.262 0.771 10 0 BCAERN CS(=O)(=O)N1CC[C@H](OC(F)(F)F)C1 ZINC000616611118 350810138 /nfs/dbraw/zinc/81/01/38/350810138.db2.gz NEOHRFNABKGDBY-YFKPBYRVSA-N 0 0 233.211 0.557 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@H](F)[C@@H]2C1 ZINC000306677462 350831271 /nfs/dbraw/zinc/83/12/71/350831271.db2.gz YXXCBJUBKHDVQH-RNJXMRFFSA-N 0 0 207.270 0.626 10 0 BCAERN C[C@@H]1CC[C@@]2(C[NH2+]1)N[C@H](C(=O)[O-])CS2 ZINC000306678285 350832854 /nfs/dbraw/zinc/83/28/54/350832854.db2.gz HACXGCLXWBCSML-BKPPORCPSA-N 0 0 216.306 0.244 10 0 BCAERN CC(C)(CO)S[C@@H]1CCS(=O)(=O)C1 ZINC000306677942 350833709 /nfs/dbraw/zinc/83/37/09/350833709.db2.gz ATENQPOBXXGZNS-SSDOTTSWSA-N 0 0 224.347 0.678 10 0 BCAERN Cn1ccc(C(=O)NC[C@@H]2CCC[C@@H]2O)n1 ZINC000231564089 350836301 /nfs/dbraw/zinc/83/63/01/350836301.db2.gz KVLXMLSPBQIIAL-WPRPVWTQSA-N 0 0 223.276 0.311 10 0 BCAERN O=S1(=O)CC[C@@H]([C@H](O)c2cscn2)C1 ZINC000306682652 350838620 /nfs/dbraw/zinc/83/86/20/350838620.db2.gz SABIBAQIYHVFIL-SVRRBLITSA-N 0 0 233.314 0.611 10 0 BCAERN CN(C(C)(C)C)S(=O)(=O)c1cc[nH]n1 ZINC000306684171 350841461 /nfs/dbraw/zinc/84/14/61/350841461.db2.gz YTWPLILJORJGPU-UHFFFAOYSA-N 0 0 217.294 0.829 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000616614928 350842627 /nfs/dbraw/zinc/84/26/27/350842627.db2.gz AELCOCDGLPVSNX-SECBINFHSA-N 0 0 229.305 0.896 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1c[nH]cn1 ZINC000616615237 350846166 /nfs/dbraw/zinc/84/61/66/350846166.db2.gz IQHRGXKICMAATP-MRVPVSSYSA-N 0 0 230.293 0.140 10 0 BCAERN Cc1nonc1I ZINC000147345363 180514423 /nfs/dbraw/zinc/51/44/23/180514423.db2.gz MPGUIXNPVONOAA-UHFFFAOYSA-N 0 0 209.974 0.983 10 0 BCAERN O[C@H]1CN(CC(F)F)CCC1(F)F ZINC000306707288 350855304 /nfs/dbraw/zinc/85/53/04/350855304.db2.gz JRHMMCQLGCCGGB-YFKPBYRVSA-N 0 0 201.163 0.953 10 0 BCAERN CC[C@@H](C)C(=O)NC1=NC(=O)CS1 ZINC000306729669 350898749 /nfs/dbraw/zinc/89/87/49/350898749.db2.gz ORRMVYDQOZOWKK-RXMQYKEDSA-N 0 0 200.263 0.778 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCO[C@H](C)C1 ZINC000252205058 350910455 /nfs/dbraw/zinc/91/04/55/350910455.db2.gz WZZOAAAKBWBLHV-HLTSFMKQSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@H](CC(=O)[O-])[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000252447737 350910990 /nfs/dbraw/zinc/91/09/90/350910990.db2.gz OHZMJWFMBWDHEY-IWSPIJDZSA-N 0 0 201.266 0.959 10 0 BCAERN COC(=O)[C@@H]1CCCCN1[C@H]1CCOC1 ZINC000252708170 350914614 /nfs/dbraw/zinc/91/46/14/350914614.db2.gz ZJLUCJDNMIOECV-UWVGGRQHSA-N 0 0 213.277 0.803 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccncc1 ZINC000616618937 350926080 /nfs/dbraw/zinc/92/60/80/350926080.db2.gz YLFWYUWXAPCKGJ-JTQLQIEISA-N 0 0 241.316 0.812 10 0 BCAERN CS(=O)(=O)N1CCC(c2cnco2)CC1 ZINC000616619389 350926958 /nfs/dbraw/zinc/92/69/58/350926958.db2.gz HCCFDJIJGYCEOK-UHFFFAOYSA-N 0 0 230.289 0.814 10 0 BCAERN NC(=O)N1CCC[C@H](c2ccnnc2)C1 ZINC000616619985 350928300 /nfs/dbraw/zinc/92/83/00/350928300.db2.gz DCCKOPXYODWGPO-VIFPVBQESA-N 0 0 206.249 0.735 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cccnn2)C1 ZINC000616619922 350928408 /nfs/dbraw/zinc/92/84/08/350928408.db2.gz LEVNHELFVVSBNP-MRVPVSSYSA-N 0 0 206.249 0.735 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ccon2)C1 ZINC000616617923 350880343 /nfs/dbraw/zinc/88/03/43/350880343.db2.gz MZNCYEQHHTXQDC-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ccnnc2)C1 ZINC000616617993 350881444 /nfs/dbraw/zinc/88/14/44/350881444.db2.gz OCKXGFNNCSFMGC-JTQLQIEISA-N 0 0 241.316 0.616 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1[C@H]1CCCC1=O ZINC000250960789 350888031 /nfs/dbraw/zinc/88/80/31/350888031.db2.gz VLMYJFXFPMEDCB-RKDXNWHRSA-N 0 0 231.317 0.780 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ncco2)C1 ZINC000616618344 350896642 /nfs/dbraw/zinc/89/66/42/350896642.db2.gz SAKKWAHQCNBOJB-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN Cc1nc(=O)n(CCO)c(C)c1Br ZINC000129008418 350959760 /nfs/dbraw/zinc/95/97/60/350959760.db2.gz FVURBHYGVZLBBR-UHFFFAOYSA-N 0 0 247.092 0.615 10 0 BCAERN CC(=O)NCCn1ccc(=O)[nH]c1=S ZINC000052312841 350979683 /nfs/dbraw/zinc/97/96/83/350979683.db2.gz BQFBSUDNYOSFBE-UHFFFAOYSA-N 0 0 213.262 0.042 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000052298327 350981298 /nfs/dbraw/zinc/98/12/98/350981298.db2.gz VWPTWXHLIUKVCT-CAHLUQPWSA-N 0 0 201.251 0.096 10 0 BCAERN OCC[C@@H]1CCN(c2cc(F)ncn2)C1 ZINC000159732521 350988930 /nfs/dbraw/zinc/98/89/30/350988930.db2.gz WPQHENJNZWEHIR-QMMMGPOBSA-N 0 0 211.240 0.824 10 0 BCAERN Cc1csc([C@@H]2NC(=S)NC2=O)n1 ZINC000159733463 350990212 /nfs/dbraw/zinc/99/02/12/350990212.db2.gz MUBZLLYEFYAQCB-SCSAIBSYSA-N 0 0 213.287 0.908 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cccc(N)n2)C1 ZINC000616620540 350944370 /nfs/dbraw/zinc/94/43/70/350944370.db2.gz QLJRVRNADWMGIQ-MRVPVSSYSA-N 0 0 220.276 0.922 10 0 BCAERN NS(=O)(=O)N1CCC(c2ncco2)CC1 ZINC000616620645 350945002 /nfs/dbraw/zinc/94/50/02/350945002.db2.gz QSSHDRUPGOKXME-UHFFFAOYSA-N 0 0 231.277 0.058 10 0 BCAERN NS(=O)(=O)N1CCC(c2cocn2)CC1 ZINC000616621088 350949075 /nfs/dbraw/zinc/94/90/75/350949075.db2.gz XKUYOTKAKWBCNK-UHFFFAOYSA-N 0 0 231.277 0.058 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1c1ncc(F)cn1 ZINC000344098395 351017617 /nfs/dbraw/zinc/01/76/17/351017617.db2.gz HIDSZVZMNZEBTI-XPUUQOCRSA-N 0 0 215.203 0.525 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCO[C@@H](CO)C2)[C@H](C)O1 ZINC000631938710 362995984 /nfs/dbraw/zinc/99/59/84/362995984.db2.gz KIMBBQCJAQEHHD-YTWAJWBKSA-N 0 0 243.303 0.020 10 0 BCAERN CC(CO)(CO)Nc1cccc(F)n1 ZINC000129288853 351023127 /nfs/dbraw/zinc/02/31/27/351023127.db2.gz MQNZMIVFAPBGBH-UHFFFAOYSA-N 0 0 200.213 0.376 10 0 BCAERN Cc1cc(NC(C)(CO)CO)nc(Cl)n1 ZINC000129284007 351025561 /nfs/dbraw/zinc/02/55/61/351025561.db2.gz LIJHUHDWXINLKF-UHFFFAOYSA-N 0 0 231.683 0.594 10 0 BCAERN Cc1c(Cl)ncnc1NC(C)(CO)CO ZINC000129284869 351025808 /nfs/dbraw/zinc/02/58/08/351025808.db2.gz YLAWMAAREQXZSK-UHFFFAOYSA-N 0 0 231.683 0.594 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@H](O)C1(C)C ZINC000306784112 351035613 /nfs/dbraw/zinc/03/56/13/351035613.db2.gz LUDMLMUBPKQAAT-YUMQZZPRSA-N 0 0 201.266 0.695 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@](C)(O)CSC ZINC000151060264 351048056 /nfs/dbraw/zinc/04/80/56/351048056.db2.gz QUMLBLWRUOCJFC-WCBMZHEXSA-N 0 0 235.349 0.499 10 0 BCAERN C[C@@H]1CN(c2nn(C)cc2N)CCS1 ZINC000231662099 351051955 /nfs/dbraw/zinc/05/19/55/351051955.db2.gz ZHCZHSOVXGENGO-SSDOTTSWSA-N 0 0 212.322 0.944 10 0 BCAERN CN1CC(NC(=O)c2cccc(Cl)n2)C1 ZINC000306809350 351062229 /nfs/dbraw/zinc/06/22/29/351062229.db2.gz RSNSEHMGEBPSDM-UHFFFAOYSA-N 0 0 225.679 0.779 10 0 BCAERN O=C(c1cnc(Cl)nc1)N1CCCC1=O ZINC000306810294 351063749 /nfs/dbraw/zinc/06/37/49/351063749.db2.gz UFDBRKBOHREMIG-UHFFFAOYSA-N 0 0 225.635 0.893 10 0 BCAERN CC(=O)c1cnnn1Cc1ccncc1 ZINC000306809886 351064396 /nfs/dbraw/zinc/06/43/96/351064396.db2.gz SPIZBDUMWNHBQK-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN O[C@@H]1CCCC[C@H]1SC1=[NH+]CCN1 ZINC000306774028 351015062 /nfs/dbraw/zinc/01/50/62/351015062.db2.gz JJMJUUXDRNGLPW-HTQZYQBOSA-N 0 0 200.307 0.982 10 0 BCAERN CC(=O)N1CCC[C@H](c2cn[nH]n2)CC1 ZINC000616630455 351102430 /nfs/dbraw/zinc/10/24/30/351102430.db2.gz YJZZSNMKSHTLCZ-VIFPVBQESA-N 0 0 208.265 0.921 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cnoc2)CC1 ZINC000616631084 351104309 /nfs/dbraw/zinc/10/43/09/351104309.db2.gz QLZTXCPZADTZOL-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2cnno2)C1 ZINC000616630829 351104505 /nfs/dbraw/zinc/10/45/05/351104505.db2.gz RQEVKHJPQIIVBU-SSDOTTSWSA-N 0 0 210.237 0.718 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2cnoc2)C1 ZINC000616631117 351104626 /nfs/dbraw/zinc/10/46/26/351104626.db2.gz RIYNDFBPRPIHCE-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN COC(=O)N1CCN[C@H](c2cccc(N)n2)C1 ZINC000616631699 351109095 /nfs/dbraw/zinc/10/90/95/351109095.db2.gz FIQHYSHOXFMFRR-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cc[nH]n2)C1 ZINC000616632430 351111212 /nfs/dbraw/zinc/11/12/12/351111212.db2.gz IXLTYOFLOBGNBJ-VIFPVBQESA-N 0 0 224.264 0.513 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cccnn2)C1 ZINC000616632873 351113796 /nfs/dbraw/zinc/11/37/96/351113796.db2.gz CQZDIIQIXCOOAW-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccnnc2)C1 ZINC000616633359 351115186 /nfs/dbraw/zinc/11/51/86/351115186.db2.gz RHOLAKVJCFJXPT-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ncc[nH]2)C1 ZINC000616633434 351115534 /nfs/dbraw/zinc/11/55/34/351115534.db2.gz WPWDHHQXTMDILP-SSDOTTSWSA-N 0 0 210.237 0.122 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ncco1 ZINC000616634421 351117146 /nfs/dbraw/zinc/11/71/46/351117146.db2.gz XJCCTMIOJGWQAS-SSDOTTSWSA-N 0 0 216.262 0.771 10 0 BCAERN Nc1cccc([C@@H]2C[NH2+]CCN2C(=O)[O-])c1 ZINC000616636240 351123742 /nfs/dbraw/zinc/12/37/42/351123742.db2.gz SRJOSTWXPMQYOD-JTQLQIEISA-N 0 0 221.260 0.893 10 0 BCAERN Cc1ncccc1C(=O)c1cn(C)nn1 ZINC000306811312 351079522 /nfs/dbraw/zinc/07/95/22/351079522.db2.gz WPJKVUXUCURRPQ-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN COC(=O)c1ccc(Br)c(=O)n1C ZINC000261177182 351083863 /nfs/dbraw/zinc/08/38/63/351083863.db2.gz HZCKSRGQYNGBTL-UHFFFAOYSA-N 0 0 246.060 0.934 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ccccn1 ZINC000616636297 351124794 /nfs/dbraw/zinc/12/47/94/351124794.db2.gz IBWJGRSOLLVMGN-SNVBAGLBSA-N 0 0 221.260 0.794 10 0 BCAERN C[S@](=O)N1CC[C@H](O)CC(C)(C)C1 ZINC000306820391 351087466 /nfs/dbraw/zinc/08/74/66/351087466.db2.gz DMBLPXWEZWUQKI-SDBXPKJASA-N 0 0 205.323 0.763 10 0 BCAERN COC(=O)N1CCCCC[C@H]1C(N)=O ZINC000616623185 351088179 /nfs/dbraw/zinc/08/81/79/351088179.db2.gz LJSRKFJJLDATMR-ZETCQYMHSA-N 0 0 200.238 0.483 10 0 BCAERN NC(=O)N1CCCCC[C@H]1c1cn[nH]n1 ZINC000616623477 351089171 /nfs/dbraw/zinc/08/91/71/351089171.db2.gz LTZLSZFBAOMARW-QMMMGPOBSA-N 0 0 209.253 0.801 10 0 BCAERN O=C([O-])[C@@H]1CS[C@@H]([C@H]2CCOC2)[NH2+]1 ZINC000034717555 351090134 /nfs/dbraw/zinc/09/01/34/351090134.db2.gz JNDVBUWGWNJCBW-ACZMJKKPSA-N 0 0 203.263 0.139 10 0 BCAERN OCCN1CCCCC[C@@H]1c1cn[nH]n1 ZINC000616623855 351090177 /nfs/dbraw/zinc/09/01/77/351090177.db2.gz KFXNRXGBHOIMNJ-SNVBAGLBSA-N 0 0 210.281 0.714 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1C(F)(F)F ZINC000616624377 351092166 /nfs/dbraw/zinc/09/21/66/351092166.db2.gz FJRWVOMLFCLBFQ-ZCFIWIBFSA-N 0 0 246.254 0.997 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1ccon1 ZINC000616625496 351093791 /nfs/dbraw/zinc/09/37/91/351093791.db2.gz PTDJCIXUQMCWFU-SECBINFHSA-N 0 0 245.304 0.795 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1ncc[nH]1 ZINC000616625473 351093916 /nfs/dbraw/zinc/09/39/16/351093916.db2.gz PCGQAKQYZUXKHM-MRVPVSSYSA-N 0 0 244.320 0.530 10 0 BCAERN OCCN1CCCCC[C@@H]1c1nc[nH]n1 ZINC000616625282 351093961 /nfs/dbraw/zinc/09/39/61/351093961.db2.gz YBTNJYKJMNDPLQ-SECBINFHSA-N 0 0 210.281 0.714 10 0 BCAERN NC(=O)N1CCC[C@@H](c2conn2)CC1 ZINC000616627864 351096434 /nfs/dbraw/zinc/09/64/34/351096434.db2.gz JKZNQGHWIQOANM-SSDOTTSWSA-N 0 0 210.237 0.718 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2c[nH]cn2)C1 ZINC000616654942 351192014 /nfs/dbraw/zinc/19/20/14/351192014.db2.gz MLLVSBTVDDZZOP-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1cnoc1 ZINC000616641392 351147678 /nfs/dbraw/zinc/14/76/78/351147678.db2.gz HQHRQYUYWCBSJL-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)c1ccc([C@@H]2COCCN2C(N)=O)cc1 ZINC000616642427 351152799 /nfs/dbraw/zinc/15/27/99/351152799.db2.gz KHVXGRMZMFZGHW-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1cocn1 ZINC000616642973 351156398 /nfs/dbraw/zinc/15/63/98/351156398.db2.gz ZIWXSBUINIPUIX-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2ncc[nH]2)C1 ZINC000616643662 351157031 /nfs/dbraw/zinc/15/70/31/351157031.db2.gz VNYLQWZKTPQLAH-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(=O)OCC)CCO1 ZINC000616643728 351157492 /nfs/dbraw/zinc/15/74/92/351157492.db2.gz YBJFUICUJVOMFF-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccnnc2)C1 ZINC000616643759 351157643 /nfs/dbraw/zinc/15/76/43/351157643.db2.gz ZFBSIQWPKKVOLL-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN NC(=O)N1CCCO[C@@H](Nc2ccccn2)C1 ZINC000616655360 351192794 /nfs/dbraw/zinc/19/27/94/351192794.db2.gz XYVSMHMTIMKKRW-SNVBAGLBSA-N 0 0 236.275 0.621 10 0 BCAERN C[C@H]1CSC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000306850253 351159954 /nfs/dbraw/zinc/15/99/54/351159954.db2.gz ONMAQLDCWNJMNN-CRCLSJGQSA-N 0 0 217.319 0.784 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccnc2)C1 ZINC000616643959 351160116 /nfs/dbraw/zinc/16/01/16/351160116.db2.gz KRVJNUQIWZLWBY-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN NC(=O)N1CCO[C@H](OC(F)(F)F)C1 ZINC000616644133 351161617 /nfs/dbraw/zinc/16/16/17/351161617.db2.gz PNTZWXLIIUUYGR-SCSAIBSYSA-N 0 0 214.143 0.260 10 0 BCAERN CC(=O)N[C@H]1CN(C(C)(C)C)CCO1 ZINC000616644566 351161623 /nfs/dbraw/zinc/16/16/23/351161623.db2.gz FRDOKGSERBINRG-SECBINFHSA-N 0 0 200.282 0.579 10 0 BCAERN CC(C)(C)N1CCO[C@@H](c2nnn[n-]2)C1 ZINC000616644774 351162424 /nfs/dbraw/zinc/16/24/24/351162424.db2.gz IMNNWBYEZNXWJW-SSDOTTSWSA-N 0 0 211.269 0.372 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1cnoc1 ZINC000616647214 351164916 /nfs/dbraw/zinc/16/49/16/351164916.db2.gz BWTWBJHWIYTALV-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)c1ccc([C@H]2CN(C(N)=O)CCO2)cc1 ZINC000616644865 351166037 /nfs/dbraw/zinc/16/60/37/351166037.db2.gz DCVQTCQCKNDMEY-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN OCCN1CCCOC[C@H]1c1cccnn1 ZINC000616645170 351166991 /nfs/dbraw/zinc/16/69/91/351166991.db2.gz LQITXIRKAJMOAY-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccc(N)n2)C1 ZINC000616645391 351167728 /nfs/dbraw/zinc/16/77/28/351167728.db2.gz BTFFTYOABNGWFG-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN OCCN1CCCOC[C@@H]1c1c[nH]cn1 ZINC000616646171 351170485 /nfs/dbraw/zinc/17/04/85/351170485.db2.gz PAVVIUZFWXCCLU-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cncnc2)C1 ZINC000616646276 351170652 /nfs/dbraw/zinc/17/06/52/351170652.db2.gz KJCYASTXXXXGKM-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN CC(C)(C)[N@@H+]1CCCOC[C@@H]1C(=O)[O-] ZINC000616646192 351170760 /nfs/dbraw/zinc/17/07/60/351170760.db2.gz PJIODYRSDVYEGQ-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](N(C)C)C1 ZINC000616653556 351193688 /nfs/dbraw/zinc/19/36/88/351193688.db2.gz XOMRMYDXYBCOPW-SECBINFHSA-N 0 0 216.281 0.753 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccc(C(N)=O)cc2)C1 ZINC000616647567 351174211 /nfs/dbraw/zinc/17/42/11/351174211.db2.gz VKWLDCJAOQBXJB-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccccn1 ZINC000616647605 351174434 /nfs/dbraw/zinc/17/44/34/351174434.db2.gz HMJHQQLAUGKHDE-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CC[C@H]1COCCCN1S(C)(=O)=O ZINC000616647678 351174798 /nfs/dbraw/zinc/17/47/98/351174798.db2.gz IGNOXAVPTSDCMW-QMMMGPOBSA-N 0 0 207.295 0.447 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccnn2)C1 ZINC000616648049 351175541 /nfs/dbraw/zinc/17/55/41/351175541.db2.gz LJXYVQJDVRYPJU-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1conn1 ZINC000616648519 351176731 /nfs/dbraw/zinc/17/67/31/351176731.db2.gz NNNBVBOGSWSFSM-VIFPVBQESA-N 0 0 211.221 0.380 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1ncc[nH]1 ZINC000616649062 351177533 /nfs/dbraw/zinc/17/75/33/351177533.db2.gz KCSQBQZOKMZPSB-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ccno2)C1 ZINC000616650846 351180936 /nfs/dbraw/zinc/18/09/36/351180936.db2.gz LHCPBOIUBQLLBA-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(=O)OC)CCCO1 ZINC000616650984 351181099 /nfs/dbraw/zinc/18/10/99/351181099.db2.gz JXERKHUZTFFMBY-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CCOC(=O)N1CCCO[C@H](NC(C)=O)C1 ZINC000616651102 351181883 /nfs/dbraw/zinc/18/18/83/351181883.db2.gz LYLKBMSMBBVOTL-VIFPVBQESA-N 0 0 230.264 0.327 10 0 BCAERN CC(=O)N1CCCO[C@H](n2ccnc2)C1 ZINC000616651353 351181911 /nfs/dbraw/zinc/18/19/11/351181911.db2.gz QVTZXHWXUFRWEW-JTQLQIEISA-N 0 0 209.249 0.651 10 0 BCAERN C[C@@H](N)c1ncc([C@H](C)S(C)(=O)=O)o1 ZINC000167983524 351183488 /nfs/dbraw/zinc/18/34/88/351183488.db2.gz JCQYBWAYMRPOMI-RITPCOANSA-N 0 0 218.278 0.800 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ncco2)C1 ZINC000616650745 351185231 /nfs/dbraw/zinc/18/52/31/351185231.db2.gz JWJQGTMRZWHWPP-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN Cc1nn(C)cc1Cn1cncc1C=O ZINC000167984794 351185449 /nfs/dbraw/zinc/18/54/49/351185449.db2.gz NUKIJTKAOLVCQA-UHFFFAOYSA-N 0 0 204.233 0.786 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccc(CO)cc2)C1 ZINC000616653814 351194572 /nfs/dbraw/zinc/19/45/72/351194572.db2.gz LETDVNYGAJFJHV-CYBMUJFWSA-N 0 0 234.299 0.672 10 0 BCAERN OCCN1CCCO[C@@H](C(F)(F)F)C1 ZINC000616652632 351186350 /nfs/dbraw/zinc/18/63/50/351186350.db2.gz HZYMQPYOEZBOPX-SSDOTTSWSA-N 0 0 213.199 0.632 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2ncc[nH]2)C1 ZINC000616653192 351187680 /nfs/dbraw/zinc/18/76/80/351187680.db2.gz WBIIWLCVKUPTKX-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCCO[C@H](CCO)C1 ZINC000616653200 351188188 /nfs/dbraw/zinc/18/81/88/351188188.db2.gz YTUHDSMAIKMYKH-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CC(C)(C)[N@@H+]1CCCO[C@@H](c2nnn[n-]2)C1 ZINC000616653455 351188269 /nfs/dbraw/zinc/18/82/69/351188269.db2.gz PQNFGCBFIMLPNJ-MRVPVSSYSA-N 0 0 225.296 0.762 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](C(F)F)C1 ZINC000616652006 351189944 /nfs/dbraw/zinc/18/99/44/351189944.db2.gz XUAYTBTVZHHNTJ-LURJTMIESA-N 0 0 229.248 0.302 10 0 BCAERN CO[C@@H]1CNCCN1C(=O)OC(C)(C)C ZINC000616636798 351128765 /nfs/dbraw/zinc/12/87/65/351128765.db2.gz ZGMLCNPHQHGMRE-MRVPVSSYSA-N 0 0 216.281 0.799 10 0 BCAERN CN1CC[NH2+]C[C@H]1c1ccccc1C(=O)[O-] ZINC000616637383 351132168 /nfs/dbraw/zinc/13/21/68/351132168.db2.gz LYZSSTDHSVHWJY-NSHDSACASA-N 0 0 220.272 0.961 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1C(C)=O ZINC000616637435 351133176 /nfs/dbraw/zinc/13/31/76/351133176.db2.gz WEXDDQSAYNPGNZ-MRVPVSSYSA-N 0 0 200.238 0.006 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cncnc2)C1 ZINC000616652253 351191206 /nfs/dbraw/zinc/19/12/06/351191206.db2.gz ZNMDUSJCDGYSLZ-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ccno1 ZINC000616638029 351135565 /nfs/dbraw/zinc/13/55/65/351135565.db2.gz ULZTUOTWRPGNQG-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cnno1 ZINC000616638585 351140585 /nfs/dbraw/zinc/14/05/85/351140585.db2.gz ZMLJRPWMIKQZPI-ZETCQYMHSA-N 0 0 226.236 0.172 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000616638666 351140609 /nfs/dbraw/zinc/14/06/09/351140609.db2.gz CMTGXCWOQISDPN-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CN1C[C@H](S(N)(=O)=O)Cc2ccccc21 ZINC000616672281 351235163 /nfs/dbraw/zinc/23/51/63/351235163.db2.gz ZXSVADUKKVDSGW-SECBINFHSA-N 0 0 226.301 0.336 10 0 BCAERN OCCN1C[C@@H](c2cn[nH]n2)Cc2ccccc21 ZINC000616672288 351235219 /nfs/dbraw/zinc/23/52/19/351235219.db2.gz MHJNDVDTODLBBG-NSHDSACASA-N 0 0 244.298 0.943 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cnno2)C1 ZINC000616676533 351241016 /nfs/dbraw/zinc/24/10/16/351241016.db2.gz HEYHKDZKUFMGFP-SSDOTTSWSA-N 0 0 213.193 0.209 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cocn2)C1 ZINC000616675438 351243099 /nfs/dbraw/zinc/24/30/99/351243099.db2.gz CHHMWFABHFQWFC-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ncco2)C1 ZINC000616677690 351244330 /nfs/dbraw/zinc/24/43/30/351244330.db2.gz QCOYXLXJZZYSBG-SSDOTTSWSA-N 0 0 212.205 0.814 10 0 BCAERN OCCN1CCc2ccccc2[C@@H]1c1cn[nH]n1 ZINC000616678341 351245907 /nfs/dbraw/zinc/24/59/07/351245907.db2.gz GPWAPASAROZXJO-CYBMUJFWSA-N 0 0 244.298 0.745 10 0 BCAERN CN1CCc2ccccc2[C@H]1S(N)(=O)=O ZINC000616680551 351247984 /nfs/dbraw/zinc/24/79/84/351247984.db2.gz ZFKFDRFQISOONG-SNVBAGLBSA-N 0 0 226.301 0.462 10 0 BCAERN CS(=O)(=O)N1c2ccccc2NC[C@@H]1CO ZINC000616685244 351254156 /nfs/dbraw/zinc/25/41/56/351254156.db2.gz RGGSPQYAJZPQPZ-MRVPVSSYSA-N 0 0 242.300 0.239 10 0 BCAERN CO[C@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616685613 351257409 /nfs/dbraw/zinc/25/74/09/351257409.db2.gz RSXWBIGGOJLVHO-VIFPVBQESA-N 0 0 243.288 0.095 10 0 BCAERN CC(C)(C)N1CCO[C@H](S(C)(=O)=O)CC1 ZINC000616687428 351258562 /nfs/dbraw/zinc/25/85/62/351258562.db2.gz YGGJCFJPNCWIQK-SECBINFHSA-N 0 0 235.349 0.878 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccnnc2)C1 ZINC000616654492 351195570 /nfs/dbraw/zinc/19/55/70/351195570.db2.gz FMKPYDSIIXEYHA-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2ccon2)C1 ZINC000616654639 351196300 /nfs/dbraw/zinc/19/63/00/351196300.db2.gz KOVCMOKROFTAGY-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cnno1 ZINC000616656837 351197059 /nfs/dbraw/zinc/19/70/59/351197059.db2.gz OMMIZNBAUACVQE-QMMMGPOBSA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616657033 351197374 /nfs/dbraw/zinc/19/73/74/351197374.db2.gz GVESKJGCLNOIIP-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN OCCN1CCOCC[C@H]1c1ncccn1 ZINC000616656884 351197542 /nfs/dbraw/zinc/19/75/42/351197542.db2.gz PIPYECWJYUNJDO-JTQLQIEISA-N 0 0 223.276 0.232 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1nc[nH]n1 ZINC000616657258 351198147 /nfs/dbraw/zinc/19/81/47/351198147.db2.gz UFBWIUQWUAIUSK-QMMMGPOBSA-N 0 0 210.237 0.115 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cncnc2)C1 ZINC000616657263 351198361 /nfs/dbraw/zinc/19/83/61/351198361.db2.gz DBWILJYFADNNIP-SNVBAGLBSA-N 0 0 237.259 0.659 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cnco2)C1 ZINC000616660253 351203154 /nfs/dbraw/zinc/20/31/54/351203154.db2.gz UXTLPRMSWHNLLA-MRVPVSSYSA-N 0 0 226.232 0.857 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ccon2)C1 ZINC000616660307 351203407 /nfs/dbraw/zinc/20/34/07/351203407.db2.gz FYGDMXRAJYKWLD-QMMMGPOBSA-N 0 0 226.232 0.857 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccccn1 ZINC000616658334 351204238 /nfs/dbraw/zinc/20/42/38/351204238.db2.gz HGRZVUUFQJIQDZ-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cnno2)C1 ZINC000616660087 351209039 /nfs/dbraw/zinc/20/90/39/351209039.db2.gz RLYSXOWYEGNBRH-SSDOTTSWSA-N 0 0 227.220 0.252 10 0 BCAERN COC(=O)N1CCOC[C@@H](CCO)C1 ZINC000616661239 351214300 /nfs/dbraw/zinc/21/43/00/351214300.db2.gz NLUMMGMOEOYINJ-QMMMGPOBSA-N 0 0 203.238 0.084 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cnco2)C1 ZINC000616663011 351214711 /nfs/dbraw/zinc/21/47/11/351214711.db2.gz GGZNDAGTRPSJMH-SECBINFHSA-N 0 0 210.233 0.637 10 0 BCAERN COC(=O)[C@H]1CCN(C(=O)OC)CCO1 ZINC000616663049 351214900 /nfs/dbraw/zinc/21/49/00/351214900.db2.gz PTHHPUDCLVNMCT-SSDOTTSWSA-N 0 0 217.221 0.017 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccno2)C1 ZINC000616663099 351214934 /nfs/dbraw/zinc/21/49/34/351214934.db2.gz HDZMEBQVNYFHSD-VIFPVBQESA-N 0 0 210.233 0.637 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccncc2)C1 ZINC000616664511 351220112 /nfs/dbraw/zinc/22/01/12/351220112.db2.gz WQEDKQIOLAKEQI-SNVBAGLBSA-N 0 0 221.260 0.576 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ncco2)C1 ZINC000616664412 351220158 /nfs/dbraw/zinc/22/01/58/351220158.db2.gz RQKFUXONDMTXOZ-VIFPVBQESA-N 0 0 210.233 0.637 10 0 BCAERN COC(=O)N1CCO[C@H](c2cn[nH]n2)CC1 ZINC000616664632 351220815 /nfs/dbraw/zinc/22/08/15/351220815.db2.gz QRINZLYLPNNEII-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccnnc2)CC1 ZINC000616664902 351221367 /nfs/dbraw/zinc/22/13/67/351221367.db2.gz FDJPNTUDXFQBMX-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccno2)CC1 ZINC000616665371 351222281 /nfs/dbraw/zinc/22/22/81/351222281.db2.gz VCARIKSDUIRWQY-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCO[C@H](c2cn[nH]n2)CC1 ZINC000616665598 351223210 /nfs/dbraw/zinc/22/32/10/351223210.db2.gz NRZPHFOSKLWDLO-VIFPVBQESA-N 0 0 210.237 0.115 10 0 BCAERN NC(=O)N1CCO[C@H](c2ncco2)CC1 ZINC000616666694 351227185 /nfs/dbraw/zinc/22/71/85/351227185.db2.gz RLQMYULSROPOAH-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN COC(=O)[C@@H]1CCc2ccccc2N1CCO ZINC000616668642 351227259 /nfs/dbraw/zinc/22/72/59/351227259.db2.gz BRKISXODZFQZJX-LBPRGKRZSA-N 0 0 235.283 0.973 10 0 BCAERN CC(C)(C)[C@@H]1CCN(S(N)(=O)=O)CCO1 ZINC000616666686 351227525 /nfs/dbraw/zinc/22/75/25/351227525.db2.gz RCIQRMACKANLSK-QMMMGPOBSA-N 0 0 236.337 0.327 10 0 BCAERN Cc1cnc([C@@H](C)NC(=S)NN)o1 ZINC000231749323 351290010 /nfs/dbraw/zinc/29/00/10/351290010.db2.gz VWAZNRPNBNUFBF-RXMQYKEDSA-N 0 0 200.267 0.382 10 0 BCAERN COC(=O)[C@@H](N)CCc1nc2ccccc2[nH]1 ZINC000034840585 351299948 /nfs/dbraw/zinc/29/99/48/351299948.db2.gz BZVSBRDPXVEJDU-QMMMGPOBSA-N 0 0 233.271 0.996 10 0 BCAERN C[C@H]1OCCN[C@H]1CN=S(C)(C)=O ZINC000306902126 351317740 /nfs/dbraw/zinc/31/77/40/351317740.db2.gz HREJJMAVPCFOHY-SFYZADRCSA-N 0 0 206.311 0.091 10 0 BCAERN CC(=O)c1cnnn1Cc1coc(C)n1 ZINC000306908420 351322062 /nfs/dbraw/zinc/32/20/62/351322062.db2.gz OAWGOWUNNYJHAI-UHFFFAOYSA-N 0 0 206.205 0.825 10 0 BCAERN NC(=O)[C@H](N)c1cscc1Br ZINC000306875254 351268890 /nfs/dbraw/zinc/26/88/90/351268890.db2.gz GRWKYNAFRMIOQA-RXMQYKEDSA-N 0 0 235.106 0.996 10 0 BCAERN CO[C@@H](C)Cn1nc(N)nc1Br ZINC000231802208 351370618 /nfs/dbraw/zinc/37/06/18/351370618.db2.gz FRGPGPSOPDYHOB-BYPYZUCNSA-N 0 0 235.085 0.658 10 0 BCAERN CO[C@H](C)Cn1nc(N)nc1Br ZINC000231802211 351370813 /nfs/dbraw/zinc/37/08/13/351370813.db2.gz FRGPGPSOPDYHOB-SCSAIBSYSA-N 0 0 235.085 0.658 10 0 BCAERN C[C@H]1[C@@H](CO)CCN1Cc1cnns1 ZINC000306949335 351374730 /nfs/dbraw/zinc/37/47/30/351374730.db2.gz VRUACJDMIFVVBH-JGVFFNPUSA-N 0 0 213.306 0.741 10 0 BCAERN O=S1(=O)C=C[C@H](NC2CSC2)C1 ZINC000306955859 351380956 /nfs/dbraw/zinc/38/09/56/351380956.db2.gz BLJIMCZQCDSCNL-LURJTMIESA-N 0 0 205.304 0.002 10 0 BCAERN CCOC(=O)[C@@H]1C[C@@H]2[C@H](CCC[C@@H]2O)N1 ZINC000606241639 351405588 /nfs/dbraw/zinc/40/55/88/351405588.db2.gz MAAGWQZXAGNMPA-KATARQTJSA-N 0 0 213.277 0.441 10 0 BCAERN C[S@@](=O)n1cc(Br)c(N)n1 ZINC000306970043 351386222 /nfs/dbraw/zinc/38/62/22/351386222.db2.gz QKNJAVMHDDYJKV-SNVBAGLBSA-N 0 0 224.083 0.369 10 0 BCAERN CCCCOCCn1cc(C(=O)OC)nn1 ZINC000231843997 351406334 /nfs/dbraw/zinc/40/63/34/351406334.db2.gz XTXGZLKYMLWBOX-UHFFFAOYSA-N 0 0 227.264 0.881 10 0 BCAERN CC[C@@](C)(O)Cn1cc(C(=O)OC)nn1 ZINC000231844706 351406639 /nfs/dbraw/zinc/40/66/39/351406639.db2.gz NMMUJQZOUGGWTQ-SECBINFHSA-N 0 0 213.237 0.226 10 0 BCAERN C=C(Cl)C(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000306981825 351399629 /nfs/dbraw/zinc/39/96/29/351399629.db2.gz IKROPRPMEKTKMC-ZCFIWIBFSA-N 0 0 202.641 0.086 10 0 BCAERN CO[C@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000122486246 363025306 /nfs/dbraw/zinc/02/53/06/363025306.db2.gz YYAUGWQYPUDTHP-JGVFFNPUSA-N 0 0 203.307 0.985 10 0 BCAERN Cn1ncc(Cl)c1C(=O)CN1CCC1 ZINC000306985882 351403325 /nfs/dbraw/zinc/40/33/25/351403325.db2.gz NZUBPIJQRNLFGI-UHFFFAOYSA-N 0 0 213.668 0.962 10 0 BCAERN CCN(CC)C(=O)[C@H](C)NCC(=O)OC ZINC000034939922 351355557 /nfs/dbraw/zinc/35/55/57/351355557.db2.gz YSCPCETZCGPUBI-QMMMGPOBSA-N 0 0 216.281 0.006 10 0 BCAERN Cn1cncc1[C@H](NN)c1ccsn1 ZINC000306933221 351359310 /nfs/dbraw/zinc/35/93/10/351359310.db2.gz FRYTVYGOAYBXHJ-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN Cc1cscc1NCCS(N)(=O)=O ZINC000306935627 351359920 /nfs/dbraw/zinc/35/99/20/351359920.db2.gz HHFHZVPLKDSDTA-UHFFFAOYSA-N 0 0 220.319 0.757 10 0 BCAERN CCCC[C@@H](C(=O)OC)N1CCOC[C@@H]1CO ZINC000168265075 351360932 /nfs/dbraw/zinc/36/09/32/351360932.db2.gz RIRGIBKDDSIKKZ-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN CC1(C)[C@@H]([NH3+])C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000307021529 351429494 /nfs/dbraw/zinc/42/94/94/351429494.db2.gz XEIKVRHULZKXMJ-WHFBIAKZSA-N 0 0 210.199 0.791 10 0 BCAERN FCCNC1=N[C@]2(CCOC2)CS1 ZINC000307031016 351433065 /nfs/dbraw/zinc/43/30/65/351433065.db2.gz OJPKJHVFGOVPNH-QMMMGPOBSA-N 0 0 204.270 0.807 10 0 BCAERN CC1(O)CN(c2cc(Br)ncn2)C1 ZINC000307076623 351465730 /nfs/dbraw/zinc/46/57/30/351465730.db2.gz OUJBOYVRBBMZJP-UHFFFAOYSA-N 0 0 244.092 0.810 10 0 BCAERN Cc1noc(Cl)c1S(=O)(=O)N(C)C ZINC000307035583 351438103 /nfs/dbraw/zinc/43/81/03/351438103.db2.gz NQFCGNHNZRVYBH-UHFFFAOYSA-N 0 0 224.669 0.887 10 0 BCAERN NC(=O)c1cc(O)cnc1C(F)(F)F ZINC000307074800 351464608 /nfs/dbraw/zinc/46/46/08/351464608.db2.gz BHVQZMJLABMMGH-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CCS[C@H](C)CC1 ZINC000307006812 351415246 /nfs/dbraw/zinc/41/52/46/351415246.db2.gz FWDMJNKPIYDIOQ-HTQZYQBOSA-N 0 0 202.323 0.688 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCS[C@H](C)CC1 ZINC000307006815 351415310 /nfs/dbraw/zinc/41/53/10/351415310.db2.gz FWDMJNKPIYDIOQ-SFYZADRCSA-N 0 0 202.323 0.688 10 0 BCAERN C[C@H](C(F)F)N1C(=O)C2(CC2)N[C@H]1C ZINC000307018829 351424005 /nfs/dbraw/zinc/42/40/05/351424005.db2.gz RFPUMRXQLGGIKD-PHDIDXHHSA-N 0 0 204.220 0.950 10 0 BCAERN [NH3+][C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)C12CCC2 ZINC000404537242 351498318 /nfs/dbraw/zinc/49/83/18/351498318.db2.gz CWKYMTIKPDPHST-RITPCOANSA-N 0 0 222.210 0.935 10 0 BCAERN CCn1cc(C(=O)c2cnn(C)n2)cn1 ZINC000307141090 351500604 /nfs/dbraw/zinc/50/06/04/351500604.db2.gz DCBHJGWDZFQTKV-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN Cc1nn(C)cc1C(=O)c1ccn(C)n1 ZINC000231999032 351502410 /nfs/dbraw/zinc/50/24/10/351502410.db2.gz NQSVPPOFJHUDMM-UHFFFAOYSA-N 0 0 204.233 0.693 10 0 BCAERN O=C1[C@@H]2CCC[C@H]2C(=O)N1CC[C@@H]1CO1 ZINC000307156694 351507303 /nfs/dbraw/zinc/50/73/03/351507303.db2.gz XCUFQFVACGFIMC-IWSPIJDZSA-N 0 0 209.245 0.560 10 0 BCAERN COC[C@H]([NH3+])C(=O)Nc1cccc(O)c1 ZINC000088003592 351508998 /nfs/dbraw/zinc/50/89/98/351508998.db2.gz XWAMXGKLJRMOAR-VIFPVBQESA-N 0 0 210.233 0.304 10 0 BCAERN NNC[C@@H]1CCO[C@]2(CCSC2)C1 ZINC000228898878 351477769 /nfs/dbraw/zinc/47/77/69/351477769.db2.gz GNCJMOPVUQECGM-RKDXNWHRSA-N 0 0 202.323 0.752 10 0 BCAERN C[C@@H]1C[C@@H](NN2CCOCC2)[C@H](C)O1 ZINC000307126112 351491602 /nfs/dbraw/zinc/49/16/02/351491602.db2.gz AIFPCQWSMYIMJZ-KXUCPTDWSA-N 0 0 200.282 0.389 10 0 BCAERN C/C(=C/Cl)Cn1ccc(=O)[nH]c1=O ZINC000232011700 351521437 /nfs/dbraw/zinc/52/14/37/351521437.db2.gz ZPMNTPZBAXSELF-XQRVVYSFSA-N 0 0 200.625 0.679 10 0 BCAERN C[C@@H]1OCCN[C@@H]1C(=O)NC(C)(C)C ZINC000307167140 351536069 /nfs/dbraw/zinc/53/60/69/351536069.db2.gz QSZRBUMPUICNFY-YUMQZZPRSA-N 0 0 200.282 0.278 10 0 BCAERN CC1(C(=O)N2CCO[C@H](CO)C2)CCCC1 ZINC000088093103 351564244 /nfs/dbraw/zinc/56/42/44/351564244.db2.gz BVUQINWFCBQSSY-JTQLQIEISA-N 0 0 227.304 0.786 10 0 BCAERN CC1(C(=O)N2CCO[C@@H](CO)C2)CCCC1 ZINC000088093104 351564287 /nfs/dbraw/zinc/56/42/87/351564287.db2.gz BVUQINWFCBQSSY-SNVBAGLBSA-N 0 0 227.304 0.786 10 0 BCAERN CC1(C)CSCCN1S(N)(=O)=O ZINC000307198688 351599775 /nfs/dbraw/zinc/59/97/75/351599775.db2.gz YIACGPAZSOKCMB-UHFFFAOYSA-N 0 0 210.324 0.017 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(CCO)C2CC2)O1 ZINC000088141841 351660669 /nfs/dbraw/zinc/66/06/69/351660669.db2.gz YQMLMXDOZWWGBL-WPRPVWTQSA-N 0 0 213.277 0.537 10 0 BCAERN Cn1c(N)cc(=O)n(Cc2ccccc2)c1=O ZINC000008586185 180621488 /nfs/dbraw/zinc/62/14/88/180621488.db2.gz ZKWLZUZFMOBALR-UHFFFAOYSA-N 0 0 231.255 0.178 10 0 BCAERN Cn1cc(/C=C/C(=O)N2CCC(O)CC2)cn1 ZINC000035187577 180629035 /nfs/dbraw/zinc/62/90/35/180629035.db2.gz WQNMEJZHRBFWHJ-NSCUHMNNSA-N 0 0 235.287 0.417 10 0 BCAERN C[C@@H](O)CN1CC[S@@](=O)C(C)(C)CC1 ZINC000307225685 351666679 /nfs/dbraw/zinc/66/66/79/351666679.db2.gz DNKCTTSOLJSFLH-YMTOWFKASA-N 0 0 219.350 0.600 10 0 BCAERN CCn1cnc(C(=O)c2cncn2C)c1 ZINC000307253495 351781088 /nfs/dbraw/zinc/78/10/88/351781088.db2.gz VKOIGSUXNFTNSQ-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN CCN1CC[C@@](C(=O)[O-])([NH+]2CCCC2)C1 ZINC000307257898 351795505 /nfs/dbraw/zinc/79/55/05/351795505.db2.gz QGFGNWJPTPVLMM-LLVKDONJSA-N 0 0 212.293 0.631 10 0 BCAERN C[S@@](=O)Nc1cccc(C(=O)[O-])n1 ZINC000307258258 351798333 /nfs/dbraw/zinc/79/83/33/351798333.db2.gz COGVQUXNNHHWAW-CYBMUJFWSA-N 0 0 200.219 0.485 10 0 BCAERN CC1(C)OC[C@H](Cc2cnns2)[C@@H]1O ZINC000307252144 351769280 /nfs/dbraw/zinc/76/92/80/351769280.db2.gz RNJCLOUGGOIHLA-XPUUQOCRSA-N 0 0 214.290 0.867 10 0 BCAERN CC(=C1NC(=O)CS1)S(C)(=O)=O ZINC000307273737 351828393 /nfs/dbraw/zinc/82/83/93/351828393.db2.gz KJURDXMVSVGKFT-BYPYZUCNSA-N 0 0 207.276 0.954 10 0 BCAERN COc1ccc(C)c(C)c1S(N)(=O)=O ZINC000307273882 351829250 /nfs/dbraw/zinc/82/92/50/351829250.db2.gz XRMLECGZKSXBRN-UHFFFAOYSA-N 0 0 215.274 0.959 10 0 BCAERN COC(=N)c1c(Br)nnn1C ZINC000307262818 351807873 /nfs/dbraw/zinc/80/78/73/351807873.db2.gz XUAUIUSMSQJPOM-UHFFFAOYSA-N 0 0 219.042 0.549 10 0 BCAERN CC(=O)c1csc(N=[S@@](C)(N)=O)n1 ZINC000404695144 351839633 /nfs/dbraw/zinc/83/96/33/351839633.db2.gz VMHVZMZNMLHPJY-CYBMUJFWSA-N 0 0 219.291 0.949 10 0 BCAERN CC1(O)CN(CC(=O)c2cccs2)C1 ZINC000307282276 351845574 /nfs/dbraw/zinc/84/55/74/351845574.db2.gz KSWCWJUANBMVLJ-UHFFFAOYSA-N 0 0 211.286 0.997 10 0 BCAERN CNC(=O)Nc1cc(Br)n(C)n1 ZINC000307287935 351850899 /nfs/dbraw/zinc/85/08/99/351850899.db2.gz WHWCRSYIMWFJFT-UHFFFAOYSA-N 0 0 233.069 0.934 10 0 BCAERN Cn1cc(N)cc1C(=O)O[C@@H]1CCOC1=O ZINC000041048039 180655039 /nfs/dbraw/zinc/65/50/39/180655039.db2.gz WETNKGOTOUWGMK-MRVPVSSYSA-N 0 0 224.216 0.080 10 0 BCAERN Cn1cc(N)cc1C(=O)Nc1ncccn1 ZINC000036862158 180655153 /nfs/dbraw/zinc/65/51/53/180655153.db2.gz FNOMOHTYFXQKFQ-UHFFFAOYSA-N 0 0 217.232 0.650 10 0 BCAERN O=S1(=O)C=C[C@@H](NC/C=C\Cl)C1 ZINC000393339709 351867403 /nfs/dbraw/zinc/86/74/03/351867403.db2.gz VKXRIIGSVUSOEF-BYXPXVBTSA-N 0 0 207.682 0.639 10 0 BCAERN CNC1=N[C@@H]([C@@]2(C)CCCS2)C(=O)N1 ZINC000307306722 351933270 /nfs/dbraw/zinc/93/32/70/351933270.db2.gz YGRVKCBKLWMTDL-HZGVNTEJSA-N 0 0 213.306 0.346 10 0 BCAERN Cc1cc(=O)c2cc(F)ccc2n1CC(N)=O ZINC000040174661 351894552 /nfs/dbraw/zinc/89/45/52/351894552.db2.gz HZWPDESUVKGHOJ-UHFFFAOYSA-N 0 0 234.230 0.934 10 0 BCAERN O=c1[nH]nc2ccnc(N3CCCC3)n21 ZINC000057330102 187569979 /nfs/dbraw/zinc/56/99/79/187569979.db2.gz RRECOWFLNTWGMO-UHFFFAOYSA-N 0 0 205.221 0.018 10 0 BCAERN CNS(=O)(=O)c1cccc(CCC(N)=O)c1 ZINC000725269553 538101747 /nfs/dbraw/zinc/10/17/47/538101747.db2.gz VUNLFVWPZDYEIS-UHFFFAOYSA-N 0 0 242.300 0.013 10 0 BCAERN Cc1ccnc(CSC[C@@H](O)CO)n1 ZINC000339302692 191145338 /nfs/dbraw/zinc/14/53/38/191145338.db2.gz DOAOGKVFXPYVTB-QMMMGPOBSA-N 0 0 214.290 0.371 10 0 BCAERN C[S@@](=N)(=O)N1CCc2c[nH]nc2C1 ZINC000404748816 352023890 /nfs/dbraw/zinc/02/38/90/352023890.db2.gz BZOATALROLJOCG-ZDUSSCGKSA-N 0 0 200.267 0.359 10 0 BCAERN COc1cc(N)ccc1NC(=O)C[S@@](C)=O ZINC000040971983 187602225 /nfs/dbraw/zinc/60/22/25/187602225.db2.gz QPBSANANNVGHGB-INIZCTEOSA-N 0 0 242.300 0.594 10 0 BCAERN Cc1nc(N)sc1S[C@@H]1COC[C@@H]1O ZINC000307345913 352096312 /nfs/dbraw/zinc/09/63/12/352096312.db2.gz ALGPRXMVTWJEKQ-NTSWFWBYSA-N 0 0 232.330 0.886 10 0 BCAERN Nc1nsc(NCCc2cn[nH]c2)n1 ZINC000307347287 352102341 /nfs/dbraw/zinc/10/23/41/352102341.db2.gz XITCZZPOYQZWHF-UHFFFAOYSA-N 0 0 210.266 0.498 10 0 BCAERN CNc1ccc(C)cc1C(=O)NCC(N)=O ZINC000053000269 187610530 /nfs/dbraw/zinc/61/05/30/187610530.db2.gz PZGSRLGKOYTZAI-UHFFFAOYSA-N 0 0 221.260 0.252 10 0 BCAERN Cc1nc(N)sc1C(=O)NC[C@@H]1CCOC1 ZINC000055172998 187611972 /nfs/dbraw/zinc/61/19/72/187611972.db2.gz LMNMXWRGJUUKNS-ZETCQYMHSA-N 0 0 241.316 0.800 10 0 BCAERN COc1ccc(N)cc1CNC(=O)c1cn[nH]c1 ZINC000062775347 187613890 /nfs/dbraw/zinc/61/38/90/187613890.db2.gz IXRXINPAZRUAJH-UHFFFAOYSA-N 0 0 246.270 0.931 10 0 BCAERN CCNS(=O)(=O)Cc1ccc2nonc2c1 ZINC000725269887 538102203 /nfs/dbraw/zinc/10/22/03/538102203.db2.gz GHZHANBAVULKDS-UHFFFAOYSA-N 0 0 241.272 0.662 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)C1=COCCO1 ZINC000133103591 187626850 /nfs/dbraw/zinc/62/68/50/187626850.db2.gz STQVQSLBEMDWHJ-SECBINFHSA-N 0 0 229.276 0.398 10 0 BCAERN CC1(C)C[C@H]1NC(=O)Cn1cc(N)cn1 ZINC000045115032 187634115 /nfs/dbraw/zinc/63/41/15/187634115.db2.gz NAZQQQQZMBOGNU-MRVPVSSYSA-N 0 0 208.265 0.380 10 0 BCAERN CC[C@@H](Nc1nc(C)nc(C)c1F)C(N)=O ZINC000336738982 352320033 /nfs/dbraw/zinc/32/00/33/352320033.db2.gz OQURJASBIIKEON-SSDOTTSWSA-N 0 0 226.255 0.908 10 0 BCAERN O=C(NCC[C@@H]1CC=CCC1)[C@@H]1COCCN1 ZINC000638597729 352428161 /nfs/dbraw/zinc/42/81/61/352428161.db2.gz AEHZNNHKBUOCPG-NEPJUHHUSA-N 0 0 238.331 0.837 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](COC(F)(F)F)[NH2+]C1 ZINC000725271822 538103696 /nfs/dbraw/zinc/10/36/96/538103696.db2.gz UFGBCVDAVOTVKT-RITPCOANSA-N 0 0 227.182 0.976 10 0 BCAERN CCNC(=S)N[C@@H]1CCC(=O)N[C@H]1C ZINC000307367473 352451747 /nfs/dbraw/zinc/45/17/47/352451747.db2.gz ORJGMYRCKPPHLB-NKWVEPMBSA-N 0 0 215.322 0.138 10 0 BCAERN CO[C@@H]1CCCCC[C@@H]1S(N)(=O)=O ZINC000725272139 538103883 /nfs/dbraw/zinc/10/38/83/538103883.db2.gz MWMQQSZQWVNRDD-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN CCNC(=O)[C@H]1Cn2c(nnc2C(C)C)CN1 ZINC000725271502 538103518 /nfs/dbraw/zinc/10/35/18/538103518.db2.gz NWFQGUYIMUUWJE-MRVPVSSYSA-N 0 0 237.307 0.009 10 0 BCAERN O=C(CN[C@@H]1CCOC1=O)NCc1ccccc1 ZINC000040176538 352554318 /nfs/dbraw/zinc/55/43/18/352554318.db2.gz YXVGOYNKDIVJQV-LLVKDONJSA-N 0 0 248.282 0.208 10 0 BCAERN O=C(CN[C@H]1CCOC1=O)NCc1ccccc1 ZINC000040176539 352554333 /nfs/dbraw/zinc/55/43/33/352554333.db2.gz YXVGOYNKDIVJQV-NSHDSACASA-N 0 0 248.282 0.208 10 0 BCAERN CCOC(=O)C(F)(F)Cn1cc(CCO)nn1 ZINC000725272341 538104213 /nfs/dbraw/zinc/10/42/13/538104213.db2.gz LPLMZFFHXVGQMP-UHFFFAOYSA-N 0 0 249.217 0.011 10 0 BCAERN NC(=O)CSc1c(N)cccc1F ZINC000307431412 352595036 /nfs/dbraw/zinc/59/50/36/352595036.db2.gz XAPWESAZXJCWGH-UHFFFAOYSA-N 0 0 200.238 0.985 10 0 BCAERN CCNC1=N[C@H](C2(SC)CC2)C(=O)N1 ZINC000307441037 352597121 /nfs/dbraw/zinc/59/71/21/352597121.db2.gz ZJEIZTXIGXYINT-LURJTMIESA-N 0 0 213.306 0.346 10 0 BCAERN CCNC1=N[C@@H](C2(SC)CC2)C(=O)N1 ZINC000307441038 352597177 /nfs/dbraw/zinc/59/71/77/352597177.db2.gz ZJEIZTXIGXYINT-ZCFIWIBFSA-N 0 0 213.306 0.346 10 0 BCAERN CNS(=O)(=O)CC(C)(C)OC(C)C ZINC000725272617 538104433 /nfs/dbraw/zinc/10/44/33/538104433.db2.gz SANUSOYNRJZQCG-UHFFFAOYSA-N 0 0 209.311 0.739 10 0 BCAERN CCC(=O)N[C@@H]1CS(=O)(=O)C1(C)C ZINC000307480134 352618996 /nfs/dbraw/zinc/61/89/96/352618996.db2.gz XIFBYMNFEJOHIB-ZCFIWIBFSA-N 0 0 205.279 0.088 10 0 BCAERN Cn1ccnc1CCNc1ccnc(C(N)=O)c1 ZINC000040639608 352603775 /nfs/dbraw/zinc/60/37/75/352603775.db2.gz GVAIGMHUHXUADW-UHFFFAOYSA-N 0 0 245.286 0.569 10 0 BCAERN Cn1cnc(C(=O)N2CCC[C@@H](CO)C2)c1 ZINC000179474049 180762400 /nfs/dbraw/zinc/76/24/00/180762400.db2.gz VJKMFONEAQMILX-SECBINFHSA-N 0 0 223.276 0.265 10 0 BCAERN CCn1cnc([C@H](N)c2cnsn2)c1 ZINC000307395671 352570565 /nfs/dbraw/zinc/57/05/65/352570565.db2.gz HWUFNWYMHOFTFN-MRVPVSSYSA-N 0 0 209.278 0.803 10 0 BCAERN Clc1cc(NC2COCCOC2)ncn1 ZINC000307397448 352573899 /nfs/dbraw/zinc/57/38/99/352573899.db2.gz QZLWRTZUJBAXEB-UHFFFAOYSA-N 0 0 229.667 0.957 10 0 BCAERN COc1cc(NC(=O)CC(C)=O)nn1C ZINC000300895225 352578220 /nfs/dbraw/zinc/57/82/20/352578220.db2.gz CCIWKTTYNUQZNV-UHFFFAOYSA-N 0 0 211.221 0.346 10 0 BCAERN Cn1ccnc1[C@H](O)Cc1csnn1 ZINC000307406949 352582182 /nfs/dbraw/zinc/58/21/82/352582182.db2.gz GKCSSBHBAASIHI-SSDOTTSWSA-N 0 0 210.262 0.548 10 0 BCAERN Cc1ncsc1CNC1CS(=O)(=O)C1 ZINC000307534708 352639851 /nfs/dbraw/zinc/63/98/51/352639851.db2.gz OFPOYSRZSHZTOJ-UHFFFAOYSA-N 0 0 232.330 0.338 10 0 BCAERN Cn1ncc(C[C@@H](O)[C@@H]2CCSC2)n1 ZINC000307555555 352648842 /nfs/dbraw/zinc/64/88/42/352648842.db2.gz NPILSZORYGEWFH-VXNVDRBHSA-N 0 0 213.306 0.472 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1cccc(Cl)c1F ZINC000229247523 352669984 /nfs/dbraw/zinc/66/99/84/352669984.db2.gz NNPHWHVOLVNXOO-HTQZYQBOSA-N 0 0 233.626 0.924 10 0 BCAERN C[C@@H]1CSCCN1c1ncnc(N)n1 ZINC000307499007 352626597 /nfs/dbraw/zinc/62/65/97/352626597.db2.gz KTSXHWBXSRBHGE-ZCFIWIBFSA-N 0 0 211.294 0.396 10 0 BCAERN Cc1nnc(C(=O)c2cnsn2)n1C ZINC000307507255 352631593 /nfs/dbraw/zinc/63/15/93/352631593.db2.gz SCKWMGGWRCFHJA-UHFFFAOYSA-N 0 0 209.234 0.206 10 0 BCAERN CC(F)(F)Cc1nc(N)nc(=S)[n-]1 ZINC000307513809 352632379 /nfs/dbraw/zinc/63/23/79/352632379.db2.gz ZJWXTTWWQYQKIO-UHFFFAOYSA-N 0 0 206.221 0.940 10 0 BCAERN Nc1nc(N)nc(-c2sccc2F)n1 ZINC000307618313 352675948 /nfs/dbraw/zinc/67/59/48/352675948.db2.gz SZTGJFCMJKZKSE-UHFFFAOYSA-N 0 0 211.225 0.904 10 0 BCAERN Cn1ncc(-c2nnc(Br)o2)n1 ZINC000307639938 352725769 /nfs/dbraw/zinc/72/57/69/352725769.db2.gz DLDOPVMOEHDCDB-UHFFFAOYSA-N 0 0 230.025 0.628 10 0 BCAERN C[S@@](=O)CCNc1cc(Cl)ncn1 ZINC000229267034 352732978 /nfs/dbraw/zinc/73/29/78/352732978.db2.gz FMVWJOYFOBPNQJ-CYBMUJFWSA-N 0 0 219.697 0.920 10 0 BCAERN C[C@@H]1C[C@@H]([NH+]2CC(CC(=O)[O-])C2)[C@@H](C)O1 ZINC000307669776 352749634 /nfs/dbraw/zinc/74/96/34/352749634.db2.gz SXCLHQPNVYAXEE-NQMVMOMDSA-N 0 0 213.277 0.959 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)NCC2CC2)C1 ZINC000122224777 187901853 /nfs/dbraw/zinc/90/18/53/187901853.db2.gz RFJNEIUPBFVMLH-LLVKDONJSA-N 0 0 239.319 0.707 10 0 BCAERN CNC(=S)N1CCC[C@](C)(CO)C1 ZINC000307690634 352933176 /nfs/dbraw/zinc/93/31/76/352933176.db2.gz OZYRUNZYMFGPPM-VIFPVBQESA-N 0 0 202.323 0.585 10 0 BCAERN CC(=O)NCC(=O)Nc1ccccc1N ZINC000036269953 187931254 /nfs/dbraw/zinc/93/12/54/187931254.db2.gz UUEBGAQXBVNVAP-UHFFFAOYSA-N 0 0 207.233 0.343 10 0 BCAERN C[C@H](NC(=O)CCCCO)[C@@H]1CCCO1 ZINC000092173563 538106206 /nfs/dbraw/zinc/10/62/06/538106206.db2.gz GQSBEOFOPNPQGK-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN NC(=O)c1ncc(O)cc1C(F)(F)F ZINC000306524305 353021711 /nfs/dbraw/zinc/02/17/11/353021711.db2.gz ABFVRSATOZLROA-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CN(CC1CC1)c1nnc(Cl)c(N)n1 ZINC000306729040 353036769 /nfs/dbraw/zinc/03/67/69/353036769.db2.gz OEQSXVBAYRFISO-UHFFFAOYSA-N 0 0 213.672 0.953 10 0 BCAERN OCc1csc(N2CCCOCC2)n1 ZINC000307273034 353064803 /nfs/dbraw/zinc/06/48/03/353064803.db2.gz VJVARMATSKDRAR-UHFFFAOYSA-N 0 0 214.290 0.862 10 0 BCAERN Cc1cnn(C)c1C(=O)c1cnns1 ZINC000307300762 353067738 /nfs/dbraw/zinc/06/77/38/353067738.db2.gz WOMPYJGXMWYISC-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN CS(C)(=O)=NC(=O)C1(N)CCCC1 ZINC000307343511 353069406 /nfs/dbraw/zinc/06/94/06/353069406.db2.gz LQCLMVIVJQMHOL-UHFFFAOYSA-N 0 0 204.295 0.512 10 0 BCAERN CN(CC1CC1)S(=O)(=O)c1ccnc(N)c1 ZINC000050662478 187953620 /nfs/dbraw/zinc/95/36/20/187953620.db2.gz NZGGOIBTSXMTPI-UHFFFAOYSA-N 0 0 241.316 0.694 10 0 BCAERN Cn1nccc1/C=C/C(=O)NCc1cn[nH]c1 ZINC000038006802 180829778 /nfs/dbraw/zinc/82/97/78/180829778.db2.gz CMLCORGMWHTBLA-NSCUHMNNSA-N 0 0 231.259 0.473 10 0 BCAERN Cc1[nH]nc(N[S@](=O)C(C)C)c1N ZINC000306946931 353046360 /nfs/dbraw/zinc/04/63/60/353046360.db2.gz NZIOJNOCNGIHAP-CYBMUJFWSA-N 0 0 202.283 0.784 10 0 BCAERN COc1ncc([C@H](O)c2nc[nH]n2)s1 ZINC000307131008 353056695 /nfs/dbraw/zinc/05/66/95/353056695.db2.gz SIQAYXGRNYVURI-YFKPBYRVSA-N 0 0 212.234 0.352 10 0 BCAERN CNC(=O)c1ccc(N)c(-n2nc(C)nc2C)c1 ZINC000103955788 187977371 /nfs/dbraw/zinc/97/73/71/187977371.db2.gz BFCFEWYXYNXGRK-UHFFFAOYSA-N 0 0 245.286 0.826 10 0 BCAERN CC(C)C[C@@H](NC(=O)[C@H]1C[NH2+]C[C@@H]1C)C(=O)[O-] ZINC000104216401 187978341 /nfs/dbraw/zinc/97/83/41/187978341.db2.gz ZRTUBAQKGQNXHV-LPEHRKFASA-N 0 0 242.319 0.457 10 0 BCAERN O=C1CC[C@H](N2CCC[S@](=O)CC2)C1 ZINC000307542519 353082561 /nfs/dbraw/zinc/08/25/61/353082561.db2.gz QFYJTRKQAOCRFH-XPTSAGLGSA-N 0 0 215.318 0.562 10 0 BCAERN O=C(c1n[nH]cc1Br)N1CCCO1 ZINC000307657768 353090821 /nfs/dbraw/zinc/09/08/21/353090821.db2.gz BRUOIMDPHSIYQK-UHFFFAOYSA-N 0 0 246.064 0.950 10 0 BCAERN O=C(N[C@@H]1CC[S@@](=O)C1)C1CCC1 ZINC000307730892 353097939 /nfs/dbraw/zinc/09/79/39/353097939.db2.gz LTDFEJBFZPHRRU-AMIZOPFISA-N 0 0 201.291 0.424 10 0 BCAERN C[C@H](CN1CCN(C)C1=O)C(N)=S ZINC000052885859 353126675 /nfs/dbraw/zinc/12/66/75/353126675.db2.gz VIXKFKSUASMACO-ZCFIWIBFSA-N 0 0 201.295 0.276 10 0 BCAERN O=C1NC(=O)[C@@H](c2ncc(Cl)s2)N1 ZINC000223055835 353129158 /nfs/dbraw/zinc/12/91/58/353129158.db2.gz DXCOXCQAVZFOGO-VKHMYHEASA-N 0 0 217.637 0.677 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)C(C)(C)S(C)(=O)=O ZINC000344800825 353118713 /nfs/dbraw/zinc/11/87/13/353118713.db2.gz WLYDREHTHSEJLI-YUMQZZPRSA-N 0 0 249.332 0.103 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@@H]2CC(F)(F)CN2)[C@H](C)O1 ZINC000638943991 353144651 /nfs/dbraw/zinc/14/46/51/353144651.db2.gz MCVOQGXPWWRIMQ-XGEHTFHBSA-N 0 0 248.273 0.666 10 0 BCAERN Cn1ncnc1CNc1ccc2nccnc2n1 ZINC000301458566 180856962 /nfs/dbraw/zinc/85/69/62/180856962.db2.gz SYXMECDICOIXNQ-UHFFFAOYSA-N 0 0 241.258 0.765 10 0 BCAERN Cn1nnc(CN2CCCC[C@H]2c2cn[nH]c2)n1 ZINC000194445552 180859856 /nfs/dbraw/zinc/85/98/56/180859856.db2.gz JECSANWITAGISJ-JTQLQIEISA-N 0 0 247.306 0.660 10 0 BCAERN CCOC(=O)[C@H](O)Cn1cc(Cl)c(N)n1 ZINC000308959610 538109620 /nfs/dbraw/zinc/10/96/20/538109620.db2.gz FPVXXXYALBSHIA-ZCFIWIBFSA-N 0 0 233.655 0.043 10 0 BCAERN COc1cn2nc(C3CC3)[nH]c2nc1=O ZINC000309052049 538110181 /nfs/dbraw/zinc/11/01/81/538110181.db2.gz QGYWXEKHPOEAOT-UHFFFAOYSA-N 0 0 206.205 0.716 10 0 BCAERN CCS(=O)(=O)CCC[C@H](O)c1cn[nH]c1 ZINC000309065069 538110194 /nfs/dbraw/zinc/11/01/94/538110194.db2.gz YRRGMLXLHLJCCC-VIFPVBQESA-N 0 0 232.305 0.658 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CC[C@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000248377070 353188468 /nfs/dbraw/zinc/18/84/68/353188468.db2.gz FLVQVZMDVCUHKZ-SBMIAAHKSA-N 0 0 240.303 0.437 10 0 BCAERN CC(C)(C)OCn1cc(N)c(C(N)=O)n1 ZINC000309128723 538110485 /nfs/dbraw/zinc/11/04/85/538110485.db2.gz XFYFKIDDBFGOFC-UHFFFAOYSA-N 0 0 212.253 0.337 10 0 BCAERN COC(CC(=O)c1cn(C)nc1C)OC ZINC000122012094 538110493 /nfs/dbraw/zinc/11/04/93/538110493.db2.gz SDIQFNFEOVLUIQ-UHFFFAOYSA-N 0 0 212.249 0.920 10 0 BCAERN O=S1(=O)CCC(CO)(C(F)F)CC1 ZINC000215727080 538110625 /nfs/dbraw/zinc/11/06/25/538110625.db2.gz MPIJOSDWVCLWGY-UHFFFAOYSA-N 0 0 214.233 0.439 10 0 BCAERN Cn1ncc(Cl)c1[C@@H](N)c1cnsn1 ZINC000165300215 353286836 /nfs/dbraw/zinc/28/68/36/353286836.db2.gz ZXDPCVMTTUWLGS-LURJTMIESA-N 0 0 229.696 0.973 10 0 BCAERN COc1ccc(Cc2ncc(N)c(=O)[nH]2)cc1 ZINC000020387904 188253607 /nfs/dbraw/zinc/25/36/07/188253607.db2.gz JIPNHSFNZLWQCT-UHFFFAOYSA-N 0 0 231.255 0.952 10 0 BCAERN N#Cc1cnnc(N2C[C@@H]3CC[C@H](O)C[C@@H]3C2)c1 ZINC000398870773 353294441 /nfs/dbraw/zinc/29/44/41/353294441.db2.gz UUJRLSFPFCWVKZ-TUAOUCFPSA-N 0 0 244.298 0.945 10 0 BCAERN CCn1ncc(N)c1C(=O)Nc1ccn(C)n1 ZINC000002537337 188274796 /nfs/dbraw/zinc/27/47/96/188274796.db2.gz PTJDRTOTSIXVET-UHFFFAOYSA-N 0 0 234.263 0.471 10 0 BCAERN CC(=O)O[C@H]1CN(C(=O)OC(C)(C)C)C1=O ZINC000004202513 188275717 /nfs/dbraw/zinc/27/57/17/188275717.db2.gz PWKWLVXYGKPOEB-ZETCQYMHSA-N 0 0 229.232 0.695 10 0 BCAERN O=C1NC(=O)c2cc(/C=C/CCO)ccc21 ZINC000039097856 188283349 /nfs/dbraw/zinc/28/33/49/188283349.db2.gz ROGQCYXRFGEZPW-HNQUOIGGSA-N 0 0 217.224 0.966 10 0 BCAERN CC(C)N(C)C(=O)COc1cccnc1N ZINC000034957959 188284483 /nfs/dbraw/zinc/28/44/83/188284483.db2.gz GZXRVYFRRUIXEJ-UHFFFAOYSA-N 0 0 223.276 0.909 10 0 BCAERN CC(C)N(CCO)C(=O)c1ccn(C)c(=O)c1 ZINC000036793595 188285704 /nfs/dbraw/zinc/28/57/04/188285704.db2.gz QQZXRHMXLKFSGK-UHFFFAOYSA-N 0 0 238.287 0.228 10 0 BCAERN CN(C)c1ncc(C(=O)n2ccnc2)cn1 ZINC000073711703 188288514 /nfs/dbraw/zinc/28/85/14/188288514.db2.gz GERKGTSVZBTDNO-UHFFFAOYSA-N 0 0 217.232 0.428 10 0 BCAERN COc1ccc(N)cc1C(=O)N[C@H](C)CO ZINC000040303434 188291865 /nfs/dbraw/zinc/29/18/65/188291865.db2.gz XNGITENXIURDIY-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H](C)C(=O)NC(C)(C)C ZINC000049372650 188298726 /nfs/dbraw/zinc/29/87/26/188298726.db2.gz JYGLRLAFHRJJHE-DTWKUNHWSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)N(CC)C1CC1 ZINC000049372425 188298937 /nfs/dbraw/zinc/29/89/37/188298937.db2.gz WZEYKTVWHQBIJP-SECBINFHSA-N 0 0 242.319 0.539 10 0 BCAERN Cc1ccc(Cc2noc([C@H](N)CO)n2)cc1 ZINC000051752466 188299867 /nfs/dbraw/zinc/29/98/67/188299867.db2.gz JPBULYIRPQJVJI-SNVBAGLBSA-N 0 0 233.271 0.961 10 0 BCAERN C[C@H]1C[C@H]1Nc1ncc(N)cc1C(N)=O ZINC000052273398 188299976 /nfs/dbraw/zinc/29/99/76/188299976.db2.gz LFJGJOSYDRMKKO-YLWLKBPMSA-N 0 0 206.249 0.583 10 0 BCAERN COCCn1cnnc1-c1ccc(N)c(O)c1 ZINC000054525964 188300610 /nfs/dbraw/zinc/30/06/10/188300610.db2.gz WDSXOFAZAUMOES-UHFFFAOYSA-N 0 0 234.259 0.879 10 0 BCAERN COc1ccc(OC[C@@H]([NH3+])CC(=O)[O-])cc1 ZINC000057516950 188301630 /nfs/dbraw/zinc/30/16/30/188301630.db2.gz KZTZKTOGZKGQMR-QMMMGPOBSA-N 0 0 225.244 0.876 10 0 BCAERN CCCn1ccnc(NCCn2ccnc2)c1=O ZINC000061764549 188302046 /nfs/dbraw/zinc/30/20/46/188302046.db2.gz KJQDYXIRPYCHMZ-UHFFFAOYSA-N 0 0 247.302 0.962 10 0 BCAERN CN(C)c1ccc(C(=O)N2CC[C@@H](O)C2)cc1N ZINC000061707261 188302276 /nfs/dbraw/zinc/30/22/76/188302276.db2.gz XQKXLZJSPQFIEA-SNVBAGLBSA-N 0 0 249.314 0.542 10 0 BCAERN CC(C)(C)c1noc(C2=NNC(=O)CC2)n1 ZINC000070451424 188305044 /nfs/dbraw/zinc/30/50/44/188305044.db2.gz BVETZZCPQUZDCY-UHFFFAOYSA-N 0 0 222.248 0.981 10 0 BCAERN Cc1nc(N)cnc1I ZINC000095929618 188321174 /nfs/dbraw/zinc/32/11/74/188321174.db2.gz WAFRUKQWIJQVIO-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN CC1(C)C[C@H]([NH3+])[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000103529938 188323461 /nfs/dbraw/zinc/32/34/61/188323461.db2.gz WMLWKMCEFYZLTC-BQBZGAKWSA-N 0 0 215.273 0.623 10 0 in-vitro BCAERN CC(=O)c1cnc2c(N)nc(C)n2c1N ZINC000089210811 188317974 /nfs/dbraw/zinc/31/79/74/188317974.db2.gz FIWWXZPDFIUNQT-UHFFFAOYSA-N 0 0 205.221 0.405 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)C1=COCCO1 ZINC000133103826 188319158 /nfs/dbraw/zinc/31/91/58/188319158.db2.gz STQVQSLBEMDWHJ-VIFPVBQESA-N 0 0 229.276 0.398 10 0 BCAERN CC(C)C[C@@H]1CN(CCC(=O)[O-])CC[NH2+]1 ZINC000095760810 188320339 /nfs/dbraw/zinc/32/03/39/188320339.db2.gz WDSPVKSRJLHIHL-SNVBAGLBSA-N 0 0 214.309 0.781 10 0 BCAERN CC(C)[C@H](C)NC(=O)C[NH2+][C@H]1CCC(=O)NC1 ZINC000104330718 188324456 /nfs/dbraw/zinc/32/44/56/188324456.db2.gz FVLXPCGTWPFNME-UWVGGRQHSA-N 0 0 241.335 0.015 10 0 BCAERN CC(C)(O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000112674901 188327735 /nfs/dbraw/zinc/32/77/35/188327735.db2.gz WFSKWSJQIVCJIZ-RKDXNWHRSA-N 0 0 223.272 0.709 10 0 BCAERN CC1(C)C[C@H]1NC(=O)Cn1ccc(N)n1 ZINC000050468668 188327911 /nfs/dbraw/zinc/32/79/11/188327911.db2.gz PYMSJTUQPXIRKM-SSDOTTSWSA-N 0 0 208.265 0.380 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)c(C)nn1 ZINC000135603246 538115843 /nfs/dbraw/zinc/11/58/43/538115843.db2.gz QEGPSZPXJHGQMW-JQWIXIFHSA-N 0 0 249.314 0.984 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@H]1CCCO1 ZINC000103521542 188335447 /nfs/dbraw/zinc/33/54/47/188335447.db2.gz QUTAMIIKVQPDDT-VHSXEESVSA-N 0 0 215.293 0.906 10 0 BCAERN C/C=C/C[C@H](CO)NC(=O)[C@@H](C)COC ZINC000187102039 188347485 /nfs/dbraw/zinc/34/74/85/188347485.db2.gz INPWXHFBUXFFJH-OCIBVNFRSA-N 0 0 215.293 0.712 10 0 BCAERN CC[C@H]1CS(=O)(=O)[C@H](C(C)C)CN1 ZINC000132404950 353380520 /nfs/dbraw/zinc/38/05/20/353380520.db2.gz IIGJVFSRXWWJCI-IUCAKERBSA-N 0 0 205.323 0.808 10 0 BCAERN [NH3+][C@@H](CSCc1cccnc1)C(=O)[O-] ZINC000019488871 188350271 /nfs/dbraw/zinc/35/02/71/188350271.db2.gz YZGXJZHHVWENSO-QMMMGPOBSA-N 0 0 212.274 0.727 10 0 BCAERN O=Cc1ccc([C@@H]2CCS(=O)(=O)C2)o1 ZINC000082371160 188350542 /nfs/dbraw/zinc/35/05/42/188350542.db2.gz FZSUQEPUXKDUDE-SSDOTTSWSA-N 0 0 214.242 0.994 10 0 BCAERN CC(=O)N[C@@H]1CCCN(Cc2ncc[nH]2)C1 ZINC000109831098 188352881 /nfs/dbraw/zinc/35/28/81/188352881.db2.gz JCKLQELGXWXJLD-SNVBAGLBSA-N 0 0 222.292 0.510 10 0 BCAERN C[C@@H]1CCC[N@@H+]1[C@@H]1COC[C@]1(C)C(=O)[O-] ZINC000252222774 363223171 /nfs/dbraw/zinc/22/31/71/363223171.db2.gz ZMPNGMCSFKMFOQ-KKZNHRDASA-N 0 0 213.277 0.960 10 0 BCAERN CC(C)[C@@H]1OCC[C@H]1CNC(=O)[C@@H](C)[NH3+] ZINC000121777551 188396862 /nfs/dbraw/zinc/39/68/62/188396862.db2.gz PIIQFDWUKLZRNO-UTLUCORTSA-N 0 0 214.309 0.511 10 0 BCAERN COC(=O)/C=C\N1CCO[C@@H]2CCC[C@H]21 ZINC000227493673 363238739 /nfs/dbraw/zinc/23/87/39/363238739.db2.gz JAFSWDIXAOOOQD-KWMOZEJZSA-N 0 0 211.261 0.926 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)N(C)C)C1 ZINC000194234684 353633180 /nfs/dbraw/zinc/63/31/80/353633180.db2.gz TVNZLABQIACIKI-SECBINFHSA-N 0 0 213.281 0.269 10 0 BCAERN CCOC(=O)[C@H](O)c1ccc(O)c(OC)c1 ZINC000065749017 353747789 /nfs/dbraw/zinc/74/77/89/353747789.db2.gz JANQOURSKMXOPR-SNVBAGLBSA-N 0 0 226.228 0.997 10 0 in-vitro BCAERN N#CN1CC(CNC(=O)c2ccccc2)C1 ZINC000013529462 181052780 /nfs/dbraw/zinc/05/27/80/181052780.db2.gz HZJOEDHTKKTHRB-UHFFFAOYSA-N 0 0 215.256 0.829 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)NCC2CC2)C1 ZINC000334572015 354101009 /nfs/dbraw/zinc/10/10/09/354101009.db2.gz GWBIMABWYYHIAL-WCBMZHEXSA-N 0 0 212.293 0.809 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NC2CC(CO)C2)[C@@H](C)O1 ZINC000630086444 363334602 /nfs/dbraw/zinc/33/46/02/363334602.db2.gz DWTXZLXCOCQBHK-BHJIFMEASA-N 0 0 227.304 0.687 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1c1ncnc2[nH]ccc21 ZINC000344144771 354153352 /nfs/dbraw/zinc/15/33/52/354153352.db2.gz SXAWBYVRAIILLK-YUMQZZPRSA-N 0 0 236.250 0.867 10 0 BCAERN [NH3+]C[C@H](Nc1cc(F)ccc1F)C(=O)[O-] ZINC000301040122 363368627 /nfs/dbraw/zinc/36/86/27/363368627.db2.gz VWADADYRYOUEIT-QMMMGPOBSA-N 0 0 216.187 0.789 10 0 BCAERN Cn1c(Cl)cnc1[C@H]1COC(=O)N1 ZINC000301040333 363368862 /nfs/dbraw/zinc/36/88/62/363368862.db2.gz VYOGKBSYODLVQB-SCSAIBSYSA-N 0 0 201.613 0.854 10 0 BCAERN O=C(NCC[C@H]1CC=CCC1)[C@@H]1CNC(=O)C1 ZINC000529871345 324422015 /nfs/dbraw/zinc/42/20/15/324422015.db2.gz XVFQSXWFQPGFCP-QWRGUYRKSA-N 0 0 236.315 0.985 10 0 BCAERN CO[C@@H](C)Cn1c(=O)cc(Cl)[nH]c1=O ZINC000224786936 363396239 /nfs/dbraw/zinc/39/62/39/363396239.db2.gz ITPNDRYSWCWECE-YFKPBYRVSA-N 0 0 218.640 0.225 10 0 BCAERN CC[C@@H](O)[C@H](NC(C)=O)P(=O)(OC)OC ZINC000584602545 491069884 /nfs/dbraw/zinc/06/98/84/491069884.db2.gz OLXXRRXLENXXCN-HTQZYQBOSA-N 0 0 239.208 0.705 10 0 BCAERN Cc1ccc(CO)cc1S(N)(=O)=O ZINC000084152241 355304864 /nfs/dbraw/zinc/30/48/64/355304864.db2.gz APPZDKMLSBPDAZ-UHFFFAOYSA-N 0 0 201.247 0.135 10 0 BCAERN C/C=C\CN1CCSC[C@@H]1C(N)=O ZINC000308305754 355321197 /nfs/dbraw/zinc/32/11/97/355321197.db2.gz OGUWGJBSYWHUAA-YAJNLLPGSA-N 0 0 200.307 0.465 10 0 BCAERN COc1cc([C@H](CO)NO)ccc1F ZINC000308376879 355385240 /nfs/dbraw/zinc/38/52/40/355385240.db2.gz OGESPCGYCYUNDJ-QMMMGPOBSA-N 0 0 201.197 0.847 10 0 BCAERN CC(C)c1c(N)n[nH]c1CS(C)(=O)=O ZINC000229824330 355420581 /nfs/dbraw/zinc/42/05/81/355420581.db2.gz KNTMOQAFMJVNPV-UHFFFAOYSA-N 0 0 217.294 0.660 10 0 BCAERN Cc1oc(CO)cc1S(=O)(=O)N(C)C ZINC000032500917 355423115 /nfs/dbraw/zinc/42/31/15/355423115.db2.gz QYPZLOSGTSFCQM-UHFFFAOYSA-N 0 0 219.262 0.331 10 0 BCAERN CC(C)n1nnnc1CN(C)CCCCO ZINC000349922661 355528510 /nfs/dbraw/zinc/52/85/10/355528510.db2.gz RVLOHHSKWIWZBJ-UHFFFAOYSA-N 0 0 227.312 0.458 10 0 BCAERN C[C@@H]1C[C@@H](CNC(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000389074819 355596929 /nfs/dbraw/zinc/59/69/29/355596929.db2.gz XLKHDLQAUSZXCU-UTLUCORTSA-N 0 0 240.303 0.054 10 0 BCAERN O=C1CC[C@H](Cn2cnc3ccncc3c2=O)N1 ZINC000032533139 355620288 /nfs/dbraw/zinc/62/02/88/355620288.db2.gz RHUCDMMPHQNWJL-MRVPVSSYSA-N 0 0 244.254 0.070 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cncs1 ZINC000350324764 355678850 /nfs/dbraw/zinc/67/88/50/355678850.db2.gz XPUFBWVOWWEBNS-SFYZADRCSA-N 0 0 214.290 0.071 10 0 BCAERN Nc1nc(-c2cnns2)nc(=S)[nH]1 ZINC000137337361 355795389 /nfs/dbraw/zinc/79/53/89/355795389.db2.gz IXBYDLNCGSJXOI-UHFFFAOYSA-N 0 0 212.263 0.261 10 0 BCAERN N=c1oc2c(O)cccc2cc1C(N)=O ZINC000013861382 181211475 /nfs/dbraw/zinc/21/14/75/181211475.db2.gz OVERVMFXBXLJBP-UHFFFAOYSA-N 0 0 204.185 0.717 10 0 BCAERN NC(=O)C1CCC(Nc2ccncn2)CC1 ZINC000040863308 181216729 /nfs/dbraw/zinc/21/67/29/181216729.db2.gz MWDNCLMYMIAAMN-UHFFFAOYSA-N 0 0 220.276 0.933 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1ccnc(C#N)n1 ZINC000399203643 355852023 /nfs/dbraw/zinc/85/20/23/355852023.db2.gz APXJHAIRYMKEOH-DTWKUNHWSA-N 0 0 218.260 0.698 10 0 BCAERN NC(=O)C1([NH2+]C[C@H]2CCCO2)CCSCC1 ZINC000041048789 181215532 /nfs/dbraw/zinc/21/55/32/181215532.db2.gz KRKZTJQFLIPBLK-SECBINFHSA-N 0 0 244.360 0.506 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1cc(C#N)ncn1 ZINC000399268293 355874447 /nfs/dbraw/zinc/87/44/47/355874447.db2.gz SSVAANXOWZUGIN-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN NC(=O)C1CCN(C(=O)c2cscn2)CC1 ZINC000062658094 181216080 /nfs/dbraw/zinc/21/60/80/181216080.db2.gz QJWWHCIJXIACNM-UHFFFAOYSA-N 0 0 239.300 0.481 10 0 BCAERN NC(=O)CNC(=O)[C@H]1CCc2ccccc2N1 ZINC000019483028 181234446 /nfs/dbraw/zinc/23/44/46/181234446.db2.gz WCKFFWISXKSJPD-SNVBAGLBSA-N 0 0 233.271 0.015 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc(OC(F)F)cc1 ZINC000021961395 181236104 /nfs/dbraw/zinc/23/61/04/181236104.db2.gz TYHVIZOAJLFTGM-UHFFFAOYSA-N 0 0 230.214 0.863 10 0 BCAERN NC(=O)CNc1cc2c(cc1N)NC(=O)CC2 ZINC000035341213 181236438 /nfs/dbraw/zinc/23/64/38/181236438.db2.gz WICSODDEIPNNJX-UHFFFAOYSA-N 0 0 234.259 0.051 10 0 BCAERN NC(=O)CC[S@](=O)c1c(F)cc(N)cc1F ZINC000048758835 181227675 /nfs/dbraw/zinc/22/76/75/181227675.db2.gz IAOMUMDLWQYAOH-MRXNPFEDSA-N 0 0 248.254 0.530 10 0 BCAERN NC(=O)CN1CCc2cccc(N)c2C1 ZINC000082790054 181232962 /nfs/dbraw/zinc/23/29/62/181232962.db2.gz FDULNBSSGGDOPF-UHFFFAOYSA-N 0 0 205.261 0.112 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc2[nH]ccc2c1 ZINC000040809849 181241052 /nfs/dbraw/zinc/24/10/52/181241052.db2.gz BNZDMXNRUWCDIF-SECBINFHSA-N 0 0 246.270 0.309 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NCCC1=CCCCC1 ZINC000037626206 181244409 /nfs/dbraw/zinc/24/44/09/181244409.db2.gz PALVPDHIFNVZLX-JTQLQIEISA-N 0 0 239.319 0.196 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1ccc2[nH]ccc2c1 ZINC000040809850 181244557 /nfs/dbraw/zinc/24/45/57/181244557.db2.gz BNZDMXNRUWCDIF-VIFPVBQESA-N 0 0 246.270 0.309 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1ccc(Cl)cc1 ZINC000037481748 181245449 /nfs/dbraw/zinc/24/54/49/181245449.db2.gz JOZBTYPZYDWXFA-QMMMGPOBSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)N1C(=O)Cc2cc(F)c(F)cc21 ZINC000196242869 181251140 /nfs/dbraw/zinc/25/11/40/181251140.db2.gz WTQFEPUNHZQIAM-UHFFFAOYSA-N 0 0 212.155 0.933 10 0 BCAERN NC(=O)Cn1cc(NC2CCCC2)cn1 ZINC000036998388 181247948 /nfs/dbraw/zinc/24/79/48/181247948.db2.gz DPVIVIWOISFHCT-UHFFFAOYSA-N 0 0 208.265 0.723 10 0 BCAERN NC(=O)Cn1c(N)cc2ccccc2c1=O ZINC000036946508 181248212 /nfs/dbraw/zinc/24/82/12/181248212.db2.gz HTCXRVNWNYHHEJ-UHFFFAOYSA-N 0 0 217.228 0.069 10 0 BCAERN NC(=O)Cn1ccc2ccc(CO)cc21 ZINC000020457279 181248275 /nfs/dbraw/zinc/24/82/75/181248275.db2.gz OACQMVQCNYEDBK-UHFFFAOYSA-N 0 0 204.229 0.619 10 0 BCAERN NC(=O)Cn1ccnc1-c1ccc(N)cc1 ZINC000037974188 181248325 /nfs/dbraw/zinc/24/83/25/181248325.db2.gz FPAYHWYILYKSFV-UHFFFAOYSA-N 0 0 216.244 0.618 10 0 BCAERN NC(=O)Cn1ccc2cc(C=O)ccc21 ZINC000020494322 181248347 /nfs/dbraw/zinc/24/83/47/181248347.db2.gz FICJFBVTSKGPAB-UHFFFAOYSA-N 0 0 202.213 0.939 10 0 BCAERN NC(=O)NC(=O)COc1cc(Cl)ccc1N ZINC000051609006 181255484 /nfs/dbraw/zinc/25/54/84/181255484.db2.gz YIHJMELRQODQOP-UHFFFAOYSA-N 0 0 243.650 0.496 10 0 BCAERN CO[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000374677849 192016284 /nfs/dbraw/zinc/01/62/84/192016284.db2.gz KHPLZIHJJDLOKK-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN NC(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12 ZINC000019407454 181263625 /nfs/dbraw/zinc/26/36/25/181263625.db2.gz GLQXINNWMJLHDP-UHFFFAOYSA-N 0 0 220.188 0.119 10 0 BCAERN NC(=O)[C@@H]1C(=O)OC2(CC2)[C@@H]1c1ccccc1 ZINC000001701136 181266854 /nfs/dbraw/zinc/26/68/54/181266854.db2.gz UIWOEEOOFYZUBE-NXEZZACHSA-N 0 0 231.251 0.961 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(N)c2nonc21 ZINC000035675311 181270266 /nfs/dbraw/zinc/27/02/66/181270266.db2.gz QBZFEYJUBCQQIY-QMMMGPOBSA-N 0 0 247.258 0.259 10 0 BCAERN NC(=O)[C@@H]1Cc2c3ccccc3n(CO)c2CN1 ZINC000073734317 181274444 /nfs/dbraw/zinc/27/44/44/181274444.db2.gz ZWMRAHOLPUOYFS-JTQLQIEISA-N 0 0 245.282 0.091 10 0 BCAERN Nc1cnn(S(=O)(=O)c2ccccc2)c1 ZINC000117592263 356413227 /nfs/dbraw/zinc/41/32/27/356413227.db2.gz PWQXSOVACFDBDD-UHFFFAOYSA-N 0 0 223.257 0.702 10 0 BCAERN CNC(=O)CN(C)c1nsnc1Cl ZINC000035232345 356423057 /nfs/dbraw/zinc/42/30/57/356423057.db2.gz AKHJEYDXNZCRRZ-UHFFFAOYSA-N 0 0 220.685 0.374 10 0 BCAERN CC[C@H](NC(=O)c1cccc(C)c1O)C(N)=O ZINC000379177805 356429324 /nfs/dbraw/zinc/42/93/24/356429324.db2.gz NWCOXJYPDBHCSR-VIFPVBQESA-N 0 0 236.271 0.694 10 0 BCAERN NC(=O)[C@H](N)c1ccccc1Br ZINC000037460235 181277198 /nfs/dbraw/zinc/27/71/98/181277198.db2.gz BPTTUHADOVKVQH-SSDOTTSWSA-N 0 0 229.077 0.934 10 0 BCAERN NC(=O)[C@H](Nc1ccccc1)[C@@H]1CCOC1 ZINC000037941843 181278687 /nfs/dbraw/zinc/27/86/87/181278687.db2.gz ZENCNUBJYRCATC-MWLCHTKSSA-N 0 0 220.272 0.989 10 0 BCAERN NC(=O)[C@H]1CCCCN1C(=O)c1ccc(O)cc1 ZINC000052076930 181279315 /nfs/dbraw/zinc/27/93/15/181279315.db2.gz BNDQWQRZUDQVFP-LLVKDONJSA-N 0 0 248.282 0.872 10 0 BCAERN N[C@@H](CO)c1noc([C@H]2CCSC2)n1 ZINC000129741925 356473544 /nfs/dbraw/zinc/47/35/44/356473544.db2.gz MMTYHTHLSOOCDO-WDSKDSINSA-N 0 0 215.278 0.282 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(F)cc1N ZINC000020294083 181281908 /nfs/dbraw/zinc/28/19/08/181281908.db2.gz NLAKSTMIKZIXQK-SNVBAGLBSA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(N)nc1 ZINC000020294054 181281984 /nfs/dbraw/zinc/28/19/84/181281984.db2.gz NGPKWJSGTSLNNC-MRVPVSSYSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(N)c2nonc21 ZINC000035675309 181281998 /nfs/dbraw/zinc/28/19/98/181281998.db2.gz QBZFEYJUBCQQIY-MRVPVSSYSA-N 0 0 247.258 0.259 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2cn[nH]c2)O1 ZINC000087924132 491093264 /nfs/dbraw/zinc/09/32/64/491093264.db2.gz RXJUVQCODSVOBF-SCZZXKLOSA-N 0 0 223.276 0.936 10 0 BCAERN NC(=O)c1c(NC(=O)CO)sc2c1CCC2 ZINC000021952354 181286521 /nfs/dbraw/zinc/28/65/21/181286521.db2.gz JNMVNPFRMXIVHE-UHFFFAOYSA-N 0 0 240.284 0.267 10 0 BCAERN C[C@@H](NC(=O)NC[C@@]1(O)CCOC1)C(C)(C)C ZINC000179591467 366273616 /nfs/dbraw/zinc/27/36/16/366273616.db2.gz FMDUQESXHCTFSV-SKDRFNHKSA-N 0 0 244.335 0.872 10 0 BCAERN CCC(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000173813026 535315861 /nfs/dbraw/zinc/31/58/61/535315861.db2.gz ZXGTWEOANPKCBK-MNOVXSKESA-N 0 0 226.320 0.576 10 0 BCAERN O=S1(=O)CC(NCc2ccccc2)C1 ZINC000216205245 363486059 /nfs/dbraw/zinc/48/60/59/363486059.db2.gz NIXNMXOVWKGNNY-UHFFFAOYSA-N 0 0 211.286 0.573 10 0 BCAERN CO[C@@H]1CCC[C@@H]1OC(=O)[C@H]1COCCN1C ZINC000252512019 363493401 /nfs/dbraw/zinc/49/34/01/363493401.db2.gz LMYIYXHTJKSFGO-MXWKQRLJSA-N 0 0 243.303 0.428 10 0 BCAERN O=C(CC1CC1)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675055550 538475920 /nfs/dbraw/zinc/47/59/20/538475920.db2.gz WALGAPMLCJZSEO-GHMZBOCLSA-N 0 0 239.315 0.833 10 0 BCAERN CC(C)(C)OC(=O)C[C@@]1(ON)CCOC1 ZINC000675055851 538476472 /nfs/dbraw/zinc/47/64/72/538476472.db2.gz ZVPULQWHGQGWOC-JTQLQIEISA-N 0 0 217.265 0.768 10 0 BCAERN C[C@H](O)[C@@H]([NH3+])c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056379 538478328 /nfs/dbraw/zinc/47/83/28/538478328.db2.gz OVLAYJRNVGZGHF-SSDLBLMSSA-N 0 0 235.243 0.642 10 0 BCAERN CCOC(=O)[C@@H]1CC[C@H](C(=O)N(C)C)CN1 ZINC000675056569 538478782 /nfs/dbraw/zinc/47/87/82/538478782.db2.gz SAOVTKQBUXAROX-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN CC(=O)N1CCCC[C@@H]1CC[S@@](N)=O ZINC000675068784 538496862 /nfs/dbraw/zinc/49/68/62/538496862.db2.gz SUAGSDMAMCSBET-OTYXRUKQSA-N 0 0 218.322 0.400 10 0 BCAERN CC(C)(C)OC(=O)NC1C[C@H](O)[C@@H](O)C1 ZINC000675060783 538486744 /nfs/dbraw/zinc/48/67/44/538486744.db2.gz OUKPLRJCZUQNRI-YUMQZZPRSA-N 0 0 217.265 0.395 10 0 BCAERN CC(C)n1cc(O[C@H]2COC[C@H]2O)cn1 ZINC000675060964 538487099 /nfs/dbraw/zinc/48/70/99/538487099.db2.gz SOVIZTBNJBCTMH-ZJUUUORDSA-N 0 0 212.249 0.603 10 0 BCAERN O=c1c(-c2ccc(F)o2)cnc2n1[C@@H](O)CN2 ZINC000675062460 538488724 /nfs/dbraw/zinc/48/87/24/538488724.db2.gz GACMMPZLOSBGRD-QMMMGPOBSA-N 0 0 237.190 0.559 10 0 BCAERN CC[C@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068715 538497157 /nfs/dbraw/zinc/49/71/57/538497157.db2.gz RWNXDZIRMPJBHK-ZCFIWIBFSA-N 0 0 210.237 0.421 10 0 BCAERN CC1(O)CN(c2cncc(F)c2C=O)C1 ZINC000675063821 538490438 /nfs/dbraw/zinc/49/04/38/538490438.db2.gz PKRCRNIMYWGGCG-UHFFFAOYSA-N 0 0 210.208 0.604 10 0 BCAERN N[S@](=O)C[C@@H]1CC[C@@H](C(F)(F)F)O1 ZINC000675067186 538493308 /nfs/dbraw/zinc/49/33/08/538493308.db2.gz BGWOETJEQUQLEB-YGICYUHBSA-N 0 0 217.212 0.719 10 0 BCAERN COC(=O)[C@@H]1CCCCN1c1cnc(C=O)cn1 ZINC000675067279 538493407 /nfs/dbraw/zinc/49/34/07/538493407.db2.gz DLSLROJQXUQNKO-JTQLQIEISA-N 0 0 249.270 0.821 10 0 BCAERN COC(=O)[C@@H]1CCN(c2ccc(C=O)nc2)C1 ZINC000675067757 538494995 /nfs/dbraw/zinc/49/49/95/538494995.db2.gz JHNQRWBBPQYYLO-SECBINFHSA-N 0 0 234.255 0.893 10 0 BCAERN CCOC(=O)CC(=O)N[C@@H]1CC[C@H]1OC ZINC000675076545 538511248 /nfs/dbraw/zinc/51/12/48/538511248.db2.gz OSHMYDWRHCEQMR-HTQZYQBOSA-N 0 0 215.249 0.233 10 0 BCAERN NC(=O)N[C@H](C(N)=S)c1ccccc1 ZINC000040362182 356669986 /nfs/dbraw/zinc/66/99/86/356669986.db2.gz OOVJTGFEJQWBHP-ZETCQYMHSA-N 0 0 209.274 0.682 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1C[C@H]([S@](N)=O)C1 ZINC000675070758 538501123 /nfs/dbraw/zinc/50/11/23/538501123.db2.gz CCOMQVHKPZXXBP-CZQYDQBASA-N 0 0 219.306 0.729 10 0 BCAERN CCOC(=O)[C@H](SC[C@H](O)CO)C(C)C ZINC000179863848 366326337 /nfs/dbraw/zinc/32/63/37/366326337.db2.gz UPJHTNATUVXLDP-RKDXNWHRSA-N 0 0 236.333 0.661 10 0 BCAERN C[C@H](C(N)=S)N1C(=O)C[C@H](C)C1=O ZINC000040365079 356672707 /nfs/dbraw/zinc/67/27/07/356672707.db2.gz XJVAILRPIXIPAH-CRCLSJGQSA-N 0 0 200.263 0.056 10 0 BCAERN COC(=O)C1(C[S@@](N)=O)CCCCC1 ZINC000675070544 538502013 /nfs/dbraw/zinc/50/20/13/538502013.db2.gz BFHDRDRZMIRCFT-AWEZNQCLSA-N 0 0 219.306 0.732 10 0 BCAERN CCOC(=O)CCCCC[S@](N)=O ZINC000675071155 538502211 /nfs/dbraw/zinc/50/22/11/538502211.db2.gz IQXXWSXQLSVVAI-CYBMUJFWSA-N 0 0 207.295 0.732 10 0 BCAERN COC(=O)C1(C[S@](N)=O)CCCC1 ZINC000675071948 538502450 /nfs/dbraw/zinc/50/24/50/538502450.db2.gz UMAFBTMVLGOTHH-CYBMUJFWSA-N 0 0 205.279 0.342 10 0 BCAERN N[S@](=O)[C@@H]([C@@H]1CCCO1)C(F)(F)F ZINC000675072112 538503386 /nfs/dbraw/zinc/50/33/86/538503386.db2.gz XXMDTNYKCBFAAA-YGICYUHBSA-N 0 0 217.212 0.719 10 0 BCAERN CCn1ncnc1-c1cnn2c1NCCC2 ZINC000675073441 538505919 /nfs/dbraw/zinc/50/59/19/538505919.db2.gz XPQFNORBCUMAHH-UHFFFAOYSA-N 0 0 218.264 0.977 10 0 BCAERN CC(C)COC[C@H]1CCS(=O)(=O)N1 ZINC000675082100 538522919 /nfs/dbraw/zinc/52/29/19/538522919.db2.gz SKLRADVYAXKUSW-MRVPVSSYSA-N 0 0 207.295 0.351 10 0 BCAERN C[C@@H](O)Cn1cc(Br)c(N)n1 ZINC000083676797 538516577 /nfs/dbraw/zinc/51/65/77/538516577.db2.gz ZPXIPBIZJFMENG-SCSAIBSYSA-N 0 0 220.070 0.609 10 0 BCAERN OC[C@H](O)CSCc1cnc2ccccn12 ZINC000179904536 366331933 /nfs/dbraw/zinc/33/19/33/366331933.db2.gz OWJWWGAVYNDAAD-JTQLQIEISA-N 0 0 238.312 0.921 10 0 BCAERN COCn1cc(Br)c(N)n1 ZINC000083748902 538521370 /nfs/dbraw/zinc/52/13/70/538521370.db2.gz ZVBJENRXKKOESS-UHFFFAOYSA-N 0 0 206.043 0.832 10 0 BCAERN COc1ccc([C@@H](O)c2cn[nH]c2)cn1 ZINC000401333364 538534423 /nfs/dbraw/zinc/53/44/23/538534423.db2.gz QNDBYENJJGFPCL-SNVBAGLBSA-N 0 0 205.217 0.895 10 0 BCAERN COc1ccc([C@H](O)c2cn[nH]c2)cn1 ZINC000401333360 538534545 /nfs/dbraw/zinc/53/45/45/538534545.db2.gz QNDBYENJJGFPCL-JTQLQIEISA-N 0 0 205.217 0.895 10 0 BCAERN CN1CCC(=O)N(CC(F)(F)F)C1=O ZINC000160395607 356699425 /nfs/dbraw/zinc/69/94/25/356699425.db2.gz CCASEJLOYLSENP-UHFFFAOYSA-N 0 0 210.155 0.833 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccc(Cl)c(F)c1 ZINC000085275179 538539551 /nfs/dbraw/zinc/53/95/51/538539551.db2.gz AZRQLRJVXWCXTH-HTQZYQBOSA-N 0 0 233.626 0.924 10 0 BCAERN CN1CCO[C@H](Cn2cc(Cl)c(N)n2)C1 ZINC000086005879 538549244 /nfs/dbraw/zinc/54/92/44/538549244.db2.gz GAVLQBNQEUPXAK-ZETCQYMHSA-N 0 0 230.699 0.449 10 0 BCAERN NS(=O)(=O)Cc1cc(Cl)ccn1 ZINC000086130299 538550517 /nfs/dbraw/zinc/55/05/17/538550517.db2.gz BNLHYRPROKCOOM-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN COc1cccc(Cn2cc(N)nn2)c1 ZINC000086491330 538554769 /nfs/dbraw/zinc/55/47/69/538554769.db2.gz AZXNGCBPAWJTRS-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN Cc1cnn([C@@H]2CC[C@]([NH3+])(C(=O)[O-])C2)c1 ZINC000086626888 538557329 /nfs/dbraw/zinc/55/73/29/538557329.db2.gz UXXFUFRGNIFNOV-PSASIEDQSA-N 0 0 209.249 0.699 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H](n2cncn2)C1 ZINC000086604684 538557522 /nfs/dbraw/zinc/55/75/22/538557522.db2.gz OMJZMSHUDZMAPL-CBAPKCEASA-N 0 0 210.237 0.175 10 0 BCAERN CC(C)n1ncnc1Cn1cnc(N)n1 ZINC000083978512 538526075 /nfs/dbraw/zinc/52/60/75/538526075.db2.gz HTOUBFCWTWAEPI-UHFFFAOYSA-N 0 0 207.241 0.081 10 0 BCAERN Cc1cnn2c1[nH]c(=O)c(CCO)c2C ZINC000129431578 538573698 /nfs/dbraw/zinc/57/36/98/538573698.db2.gz TYDGKNVBCAKXIZ-UHFFFAOYSA-N 0 0 207.233 0.174 10 0 BCAERN COCc1cc(=O)[nH]c2c(C)c(C)nn21 ZINC000129420150 538574140 /nfs/dbraw/zinc/57/41/40/538574140.db2.gz KKKOWZQJIAVSTI-UHFFFAOYSA-N 0 0 207.233 0.786 10 0 BCAERN C[C@H](C(=O)NC[C@@H](O)CO)C(C)(C)C ZINC000222444568 538577495 /nfs/dbraw/zinc/57/74/95/538577495.db2.gz IVWIZTZOWWOLDN-HTQZYQBOSA-N 0 0 203.282 0.138 10 0 BCAERN CCc1nn([C@@H](C)C(N)=O)c(CC)c1N ZINC000132662864 538600186 /nfs/dbraw/zinc/60/01/86/538600186.db2.gz UGULAMPPDYNBBO-LURJTMIESA-N 0 0 210.281 0.636 10 0 BCAERN CCOC(=O)c1noc(CCCOC)n1 ZINC000087438185 538566413 /nfs/dbraw/zinc/56/64/13/538566413.db2.gz PJZNNHQQLLNVCR-UHFFFAOYSA-N 0 0 214.221 0.825 10 0 BCAERN Nc1ccc(=O)n(Cc2nccs2)c1 ZINC000087376518 538567196 /nfs/dbraw/zinc/56/71/96/538567196.db2.gz RUAATFSTYKJALI-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1cc(C#N)ncn1 ZINC000384826529 356763405 /nfs/dbraw/zinc/76/34/05/356763405.db2.gz GCWSTCLCIMEOGQ-SCZZXKLOSA-N 0 0 218.260 0.698 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1c1cc(C#N)ncn1 ZINC000384826532 356763689 /nfs/dbraw/zinc/76/36/89/356763689.db2.gz GCWSTCLCIMEOGQ-WPRPVWTQSA-N 0 0 218.260 0.698 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)N[C@H](C)C(C)C ZINC000154913817 538686982 /nfs/dbraw/zinc/68/69/82/538686982.db2.gz BOUQKGSEPGMJDU-NXEZZACHSA-N 0 0 241.335 0.951 10 0 BCAERN Nc1ncn(Cc2ccc(CO)cc2)n1 ZINC000227575534 538694967 /nfs/dbraw/zinc/69/49/67/538694967.db2.gz HOMJGSVYSHQZSE-UHFFFAOYSA-N 0 0 204.233 0.401 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1c1nccn(C)c1=O ZINC000385092365 356895267 /nfs/dbraw/zinc/89/52/67/356895267.db2.gz YFRWMCLXCQTPLS-IUCAKERBSA-N 0 0 223.276 0.130 10 0 BCAERN NN[C@@H](c1cncnc1)[C@@H]1CCSC1 ZINC000129814297 356975177 /nfs/dbraw/zinc/97/51/77/356975177.db2.gz HWHKUQFELFCSMM-VXNVDRBHSA-N 0 0 210.306 0.734 10 0 BCAERN Nc1c2c(nn1C1CC1)CCS(=O)(=O)C2 ZINC000258248633 538778243 /nfs/dbraw/zinc/77/82/43/538778243.db2.gz NQAURRWHQSSJRZ-UHFFFAOYSA-N 0 0 227.289 0.271 10 0 BCAERN CC(C)[C@H](C(=O)N(C)[C@H](C)C(=O)[O-])[C@@H](C)[NH3+] ZINC000399760395 357041067 /nfs/dbraw/zinc/04/10/67/357041067.db2.gz YEMIVPMUFAWHPB-HLTSFMKQSA-N 0 0 230.308 0.537 10 0 BCAERN O=Cc1cc(N2CCO[C@@H](CO)C2)cs1 ZINC000160568570 357072370 /nfs/dbraw/zinc/07/23/70/357072370.db2.gz TYQPRPZRAACFIX-SECBINFHSA-N 0 0 227.285 0.758 10 0 BCAERN CC(C)n1nc2c(c1N)CS(=O)(=O)CC2 ZINC000258381982 538785751 /nfs/dbraw/zinc/78/57/51/538785751.db2.gz ZEZNLYXTJJCAJO-UHFFFAOYSA-N 0 0 229.305 0.517 10 0 BCAERN C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1CC[NH2+]C1 ZINC000160630744 357141156 /nfs/dbraw/zinc/14/11/56/357141156.db2.gz KZRAEUURIZWBII-PHDIDXHHSA-N 0 0 210.199 0.663 10 0 BCAERN C[C@H]([N-]C(=O)C(F)(F)F)[C@H]1CC[NH2+]C1 ZINC000160630848 357141386 /nfs/dbraw/zinc/14/13/86/357141386.db2.gz KZRAEUURIZWBII-WDSKDSINSA-N 0 0 210.199 0.663 10 0 BCAERN COc1ccc(NS(N)(=O)=O)c(O)c1 ZINC000223883756 357143398 /nfs/dbraw/zinc/14/33/98/357143398.db2.gz RIHZHOHMEJFEBM-UHFFFAOYSA-N 0 0 218.234 0.016 10 0 BCAERN Cc1ncsc1C1N=NC(=S)N1N ZINC000026514073 357164879 /nfs/dbraw/zinc/16/48/79/357164879.db2.gz CVKZLYIBLYSRDW-UHFFFAOYSA-N 0 0 213.291 0.713 10 0 BCAERN CC1CC(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)C1 ZINC000582372331 357118067 /nfs/dbraw/zinc/11/80/67/357118067.db2.gz KAIYQMGPFPZHOQ-QLVNRRSVSA-N 0 0 224.304 0.816 10 0 BCAERN NC(=O)c1cc(N)cnc1N1C[C@H]2CC[C@@H]1C2 ZINC000049716158 181290198 /nfs/dbraw/zinc/29/01/98/181290198.db2.gz RFIVHLXGGFWJMZ-IONNQARKSA-N 0 0 232.287 0.751 10 0 BCAERN Cc1nnc(N2CCOC[C@H]2CO)s1 ZINC000168716188 357194177 /nfs/dbraw/zinc/19/41/77/357194177.db2.gz FRJXMRBLNZQWHL-SSDOTTSWSA-N 0 0 215.278 0.044 10 0 BCAERN NNS(=O)(=O)c1ccc(Cl)cc1F ZINC000035431069 357241228 /nfs/dbraw/zinc/24/12/28/357241228.db2.gz HSVJAAMVKNUGNG-UHFFFAOYSA-N 0 0 224.644 0.631 10 0 BCAERN C[N@@H+]1CC[C@@H](c2ncc(C(=O)[O-])c(=O)[nH]2)C1 ZINC000259213648 538809073 /nfs/dbraw/zinc/80/90/73/538809073.db2.gz IYAJWQLPCIMHLL-ZCFIWIBFSA-N 0 0 223.232 0.300 10 0 BCAERN NC(=S)CN1C(=O)CCCCC1=O ZINC000035328267 357178150 /nfs/dbraw/zinc/17/81/50/357178150.db2.gz XIJVEPLBZJYFFI-UHFFFAOYSA-N 0 0 200.263 0.202 10 0 BCAERN NC(=O)c1cc(NCC(=O)NC2CC2)ccc1N ZINC000042373275 181291016 /nfs/dbraw/zinc/29/10/16/181291016.db2.gz AEBGTWYKORDGEC-UHFFFAOYSA-N 0 0 248.286 0.058 10 0 BCAERN NC(=O)c1cc(OC2CC2)c(C=O)cn1 ZINC000095741590 181290711 /nfs/dbraw/zinc/29/07/11/181290711.db2.gz GQFKLVYFQHLJGT-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)Cc1ncnn1C ZINC000168853015 357258854 /nfs/dbraw/zinc/25/88/54/357258854.db2.gz FKRBXQNHOQOQHZ-XCBNKYQSSA-N 0 0 209.249 0.352 10 0 BCAERN C[N@@H+]1CC[C@@H](c2nc(C(=O)[O-])cc(=O)[nH]2)C1 ZINC000259455026 538818221 /nfs/dbraw/zinc/81/82/21/538818221.db2.gz WKDJXPRXBHRDPF-ZCFIWIBFSA-N 0 0 223.232 0.300 10 0 BCAERN COCn1cc(N)c(=O)c(Br)c1 ZINC000157282136 538818616 /nfs/dbraw/zinc/81/86/16/538818616.db2.gz MXKJCVHTMBRRBA-UHFFFAOYSA-N 0 0 233.065 0.797 10 0 BCAERN C[C@H]1NCC(=O)N1C[C@H]1CCCS1 ZINC000130104531 357509140 /nfs/dbraw/zinc/50/91/40/357509140.db2.gz QWXLPXQMDWCOLQ-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ocnc1C ZINC000260896777 538854237 /nfs/dbraw/zinc/85/42/37/538854237.db2.gz CIMDZDZRKBGGNR-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cocn1 ZINC000260909140 538854433 /nfs/dbraw/zinc/85/44/33/538854433.db2.gz DUJSOSJKNFYRHN-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN Cc1cnn(CCNCc2cn(C)nn2)c1 ZINC000230657207 357545293 /nfs/dbraw/zinc/54/52/93/357545293.db2.gz DVZTVXOSMRTHER-UHFFFAOYSA-N 0 0 220.280 0.110 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C(C)(C)C ZINC000189251900 357625228 /nfs/dbraw/zinc/62/52/28/357625228.db2.gz JVZWDTFNMCOSAV-QMMMGPOBSA-N 0 0 212.293 0.770 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1cccnc1 ZINC000188906833 357589717 /nfs/dbraw/zinc/58/97/17/357589717.db2.gz IAFVGJSHJQWMAB-SECBINFHSA-N 0 0 233.271 0.432 10 0 BCAERN CC[C@H](SC)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188931207 357591397 /nfs/dbraw/zinc/59/13/97/357591397.db2.gz MDFHHGKHOMILKJ-BDAKNGLRSA-N 0 0 244.360 0.865 10 0 BCAERN CC(C)=CC(=O)N1CCCNC(=O)[C@H]1C ZINC000188863409 357593007 /nfs/dbraw/zinc/59/30/07/357593007.db2.gz XAMHOAZLFDXQHZ-SECBINFHSA-N 0 0 210.277 0.690 10 0 BCAERN CSCCCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188869826 357593597 /nfs/dbraw/zinc/59/35/97/357593597.db2.gz JYJAYFWRMBXIER-VIFPVBQESA-N 0 0 244.360 0.867 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CC[C@@](C)(O)C1 ZINC000188885244 357594832 /nfs/dbraw/zinc/59/48/32/357594832.db2.gz LSWMKAZRCIQDED-HOSYDEDBSA-N 0 0 227.304 0.785 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCO[C@@H]1C ZINC000231349761 357613791 /nfs/dbraw/zinc/61/37/91/357613791.db2.gz ZOTNAXSSGOMLRX-SFYZADRCSA-N 0 0 201.266 0.705 10 0 BCAERN COCC1(S(=O)(=O)NC(C)C)CCC1 ZINC000685948099 538890552 /nfs/dbraw/zinc/89/05/52/538890552.db2.gz XKJXHAJPLZLGHU-UHFFFAOYSA-N 0 0 221.322 0.883 10 0 BCAERN CCN1CN(C(=O)[C@@H]2CC[C@H](C)O2)CC1=O ZINC000190573967 357715309 /nfs/dbraw/zinc/71/53/09/357715309.db2.gz ZGRDKFOCJUXQAT-IUCAKERBSA-N 0 0 226.276 0.202 10 0 BCAERN COCCOCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190113387 357688306 /nfs/dbraw/zinc/68/83/06/357688306.db2.gz CUPWTNUXDPQWSJ-GHMZBOCLSA-N 0 0 245.319 0.581 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1nncn1C ZINC000190281547 357698938 /nfs/dbraw/zinc/69/89/38/357698938.db2.gz IYLFNRXSAODRTF-YUMQZZPRSA-N 0 0 224.264 0.569 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@@H](C)OC ZINC000190393107 357706249 /nfs/dbraw/zinc/70/62/49/357706249.db2.gz QLGLZUAJHOJVTE-XHNCKOQMSA-N 0 0 203.282 0.809 10 0 BCAERN CCN(CC(N)=O)C(=O)[C@@H]1CCCO[C@H]1C ZINC000190898004 357730185 /nfs/dbraw/zinc/73/01/85/357730185.db2.gz LBCRHFVWMWKDJS-DTWKUNHWSA-N 0 0 228.292 0.135 10 0 BCAERN COC(C)(C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000191769328 357795381 /nfs/dbraw/zinc/79/53/81/357795381.db2.gz MXBBVFZDXHSENB-QMMMGPOBSA-N 0 0 228.292 0.148 10 0 BCAERN CC(=O)CSCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000192592233 357845373 /nfs/dbraw/zinc/84/53/73/357845373.db2.gz IHMUYXVVGDXIQC-DTORHVGOSA-N 0 0 245.344 0.944 10 0 BCAERN COc1ncccc1CN1C[C@@H](O)C[C@@H]1CO ZINC000193457358 357928013 /nfs/dbraw/zinc/92/80/13/357928013.db2.gz DNWYKRWQZQFVGT-MNOVXSKESA-N 0 0 238.287 0.018 10 0 BCAERN CCN1CCO[C@@H](CNCc2cc[nH]n2)C1 ZINC000122784741 363592642 /nfs/dbraw/zinc/59/26/42/363592642.db2.gz DAAVKNTVYFSOEX-NSHDSACASA-N 0 0 224.308 0.220 10 0 BCAERN C[C@@H](O)c1noc([C@H]2COCCO2)n1 ZINC000168882399 357969167 /nfs/dbraw/zinc/96/91/67/357969167.db2.gz MCQGFBGPUBDMMW-PHDIDXHHSA-N 0 0 200.194 0.211 10 0 BCAERN O=S(=O)(N1CCC[C@@H](O)C1)C(F)(F)F ZINC000035612406 358006599 /nfs/dbraw/zinc/00/65/99/358006599.db2.gz FNEVYERTZWWHFS-RXMQYKEDSA-N 0 0 233.211 0.293 10 0 BCAERN NC(=O)c1ccc(C[N@@H+]2CCC[C@H](O)C2)c(N)c1 ZINC000036798423 181294373 /nfs/dbraw/zinc/29/43/73/181294373.db2.gz UIHSDIJPFNTPEU-NSHDSACASA-N 0 0 249.314 0.324 10 0 BCAERN COC(=O)c1nc(Cl)c2nccn2c1N ZINC000584605257 358104861 /nfs/dbraw/zinc/10/48/61/358104861.db2.gz JUYFXGBIPASHTI-UHFFFAOYSA-N 0 0 226.623 0.752 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000392888658 259478240 /nfs/dbraw/zinc/47/82/40/259478240.db2.gz YAZHWICRRLSYAW-KXUCPTDWSA-N 0 0 242.319 0.585 10 0 BCAERN COC(=O)CCCS(=O)(=O)N[C@H]1C[C@@H]1C ZINC000052276774 358157406 /nfs/dbraw/zinc/15/74/06/358157406.db2.gz UFDAUGKCVAKDAM-YUMQZZPRSA-N 0 0 235.305 0.267 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(CCCO)C2CC2)O1 ZINC000404251499 491123339 /nfs/dbraw/zinc/12/33/39/491123339.db2.gz NCFOFDHVXBYACI-GXSJLCMTSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@H](O)Cn1cnc2c1ncnc2Cl ZINC000038844457 358196082 /nfs/dbraw/zinc/19/60/82/358196082.db2.gz LVNBNKMMTVWRJO-YFKPBYRVSA-N 0 0 212.640 0.861 10 0 BCAERN O=C(OC[C@]12C[C@H]1C(=O)NC2)c1ccccc1 ZINC000584630906 358249060 /nfs/dbraw/zinc/24/90/60/358249060.db2.gz MBPYHZJMSCDXFK-GXFFZTMASA-N 0 0 231.251 0.980 10 0 BCAERN COc1cc2c(cc1OC)C(=O)[C@@H](NC(C)=O)C2 ZINC000584590938 358249134 /nfs/dbraw/zinc/24/91/34/358249134.db2.gz YBFUXPMDQYMMJX-JTQLQIEISA-N 0 0 249.266 0.947 10 0 BCAERN Cc1nnnn1C[C@](C)(O)c1ccccc1 ZINC000584613395 358277727 /nfs/dbraw/zinc/27/77/27/358277727.db2.gz HUCDDIXIQQNQSU-NSHDSACASA-N 0 0 218.260 0.889 10 0 BCAERN O=C([O-])[C@@H](c1ccco1)N1CC[NH2+]CC1 ZINC000041219301 358255155 /nfs/dbraw/zinc/25/51/55/358255155.db2.gz WZHQWKSUSREFRP-SECBINFHSA-N 0 0 210.233 0.311 10 0 BCAERN CCOC(=O)c1nnc(-c2ncccn2)nc1N ZINC000584604517 358263222 /nfs/dbraw/zinc/26/32/22/358263222.db2.gz MZPBFSGTPJKCJC-UHFFFAOYSA-N 0 0 246.230 0.088 10 0 BCAERN CCOC(=O)c1nc2cnccn2c1N ZINC000584604574 358263714 /nfs/dbraw/zinc/26/37/14/358263714.db2.gz VQACRLMJLSLOGX-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCOCCOCCC(=O)CC(=O)OCC ZINC000584604546 358263745 /nfs/dbraw/zinc/26/37/45/358263745.db2.gz UYLSUMRPNAQKCD-UHFFFAOYSA-N 0 0 232.276 0.952 10 0 BCAERN COC(=O)/C(=C/c1ccccc1)C(N)=O ZINC000584606648 358266075 /nfs/dbraw/zinc/26/60/75/358266075.db2.gz CUCBCJZTIIPNJV-VQHVLOKHSA-N 0 0 205.213 0.728 10 0 BCAERN c1ccc([C@H]2N=C(CN3CCOCC3)ON2)cc1 ZINC000584607117 358267335 /nfs/dbraw/zinc/26/73/35/358267335.db2.gz GFTFUMCEUXQSBR-ZDUSSCGKSA-N 0 0 247.298 0.951 10 0 BCAERN COC(=O)[C@@H]1C[C@H](OC)CN1C(C)=S ZINC000584608855 358269117 /nfs/dbraw/zinc/26/91/17/358269117.db2.gz WDCOJPHIBSLTMB-YUMQZZPRSA-N 0 0 217.290 0.596 10 0 BCAERN CCOC(=O)[C@H](O)[C@](C)(CC)C(=O)OCC ZINC000584608866 358269304 /nfs/dbraw/zinc/26/93/04/358269304.db2.gz XBABXIHIZQGFFZ-KWQFWETISA-N 0 0 232.276 0.890 10 0 BCAERN C[C@@H]1NS(=O)(=O)N[C@@H]1c1ccccc1 ZINC000584608995 358269817 /nfs/dbraw/zinc/26/98/17/358269817.db2.gz QFHHRTCMGKXLCC-CBAPKCEASA-N 0 0 212.274 0.554 10 0 BCAERN CC(=O)[C@@H]1OC(=O)c2ccccc2[C@H]1O ZINC000584608922 358269852 /nfs/dbraw/zinc/26/98/52/358269852.db2.gz CVSOVAWFOCCIJW-ZJUUUORDSA-N 0 0 206.197 0.848 10 0 BCAERN O=C1C[C@H](Cc2ccccc2)[C@H](O)CN1 ZINC000584609161 358269888 /nfs/dbraw/zinc/26/98/88/358269888.db2.gz AOWHFSZMOMZBAM-WDEREUQCSA-N 0 0 205.257 0.726 10 0 BCAERN COC(=O)c1n[nH]c2ncc(OC)cc12 ZINC000584619885 358286821 /nfs/dbraw/zinc/28/68/21/358286821.db2.gz SULAHNFNDNVKMC-UHFFFAOYSA-N 0 0 207.189 0.753 10 0 BCAERN O=C1N[C@H](CO)C[C@]1(F)CC(F)(F)F ZINC000584630253 358299747 /nfs/dbraw/zinc/29/97/47/358299747.db2.gz VNQYFXBMILLXNT-NJGYIYPDSA-N 0 0 215.146 0.528 10 0 BCAERN COc1ccc2c(c1)C[C@@]1(C2)OC(=N)NC1=O ZINC000584648526 358303367 /nfs/dbraw/zinc/30/33/67/358303367.db2.gz KBCNQYIQCXKZQY-GFCCVEGCSA-N 0 0 232.239 0.614 10 0 BCAERN CON(C)C(=O)[C@H]1[C@@H]2CC3(COC3)C[C@@H]21 ZINC000584649529 358304151 /nfs/dbraw/zinc/30/41/51/358304151.db2.gz APOKLEGLUVGDHQ-BRPSZJMVSA-N 0 0 211.261 0.679 10 0 BCAERN OC1(c2nc(Br)c[nH]2)COC1 ZINC000584631601 358314120 /nfs/dbraw/zinc/31/41/20/358314120.db2.gz ASASXPOPCJZJLV-UHFFFAOYSA-N 0 0 219.038 0.390 10 0 BCAERN O=C1c2ccccc2[C@@]2(O)N=C3CCCN3[C@@]12O ZINC000584653961 358308463 /nfs/dbraw/zinc/30/84/63/358308463.db2.gz BKJLHPHRCLFLAW-QWHCGFSZSA-N 0 0 244.250 0.225 10 0 BCAERN COC(=O)[C@@H]1[C@@H](C(=O)OC)C1(OC)C1CC1 ZINC000584657341 358309389 /nfs/dbraw/zinc/30/93/89/358309389.db2.gz BHKIJGDVKBIMBX-YUMQZZPRSA-N 0 0 228.244 0.374 10 0 BCAERN CNc1nc(SC)n(C)c(=O)c1N(C)C=O ZINC000584659655 358311387 /nfs/dbraw/zinc/31/13/87/358311387.db2.gz OQKFODHDLVTWGP-UHFFFAOYSA-N 0 0 242.304 0.137 10 0 BCAERN O=c1c2n[nH]cc2nnn1Cc1ccc(F)cc1 ZINC000584660517 358311979 /nfs/dbraw/zinc/31/19/79/358311979.db2.gz PWLJVCJHLIDQTB-UHFFFAOYSA-N 0 0 245.217 0.702 10 0 BCAERN CC(=O)NC(=O)c1ccc(C2CC2)[nH]c1=O ZINC000584633882 358317992 /nfs/dbraw/zinc/31/79/92/358317992.db2.gz HUMGWGMKEYUZTR-UHFFFAOYSA-N 0 0 220.228 0.941 10 0 BCAERN CS(=O)(=O)n1cc(OC2CCCCC2)nn1 ZINC000584634445 358318511 /nfs/dbraw/zinc/31/85/11/358318511.db2.gz AZGMFRHQZNUPHG-UHFFFAOYSA-N 0 0 245.304 0.797 10 0 BCAERN O[C@H](c1ccco1)[C@H]1CC[C@@H](O)[C@@H](O)C1 ZINC000584634609 358318965 /nfs/dbraw/zinc/31/89/65/358318965.db2.gz RTXRQPVFXNCBAF-DKIAZLNASA-N 0 0 212.245 0.835 10 0 BCAERN O=C1CC[C@@H](c2nnnn2Cc2ccccc2)N1 ZINC000584637039 358322202 /nfs/dbraw/zinc/32/22/02/358322202.db2.gz LYNHVFDDIILJFE-JTQLQIEISA-N 0 0 243.270 0.673 10 0 BCAERN NC(=O)c1nc(Cl)ncc1NC1CC1 ZINC000584637440 358322793 /nfs/dbraw/zinc/32/27/93/358322793.db2.gz XZIPKSOZVAXILY-UHFFFAOYSA-N 0 0 212.640 0.803 10 0 BCAERN COC(=O)c1c(C=O)ncnc1OCC(F)F ZINC000584639394 358324622 /nfs/dbraw/zinc/32/46/22/358324622.db2.gz ZGZUCBURSWCHOD-UHFFFAOYSA-N 0 0 246.169 0.720 10 0 BCAERN C[C@@H]1CC(=O)c2ncnc(N3CC[NH2+]CC3)c21 ZINC000584640275 358326318 /nfs/dbraw/zinc/32/63/18/358326318.db2.gz KIGYEIRDVXHKMG-MRVPVSSYSA-N 0 0 232.287 0.576 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCc1cccc(CO)c1 ZINC000227282133 358353129 /nfs/dbraw/zinc/35/31/29/358353129.db2.gz HTONGZFUOLBYEQ-SECBINFHSA-N 0 0 222.288 0.403 10 0 BCAERN COC(=O)[C@@H](N)Cc1nc2ccccc2[nH]1 ZINC000044331902 358407882 /nfs/dbraw/zinc/40/78/82/358407882.db2.gz SNTOQNPNGCZNSV-ZETCQYMHSA-N 0 0 219.244 0.606 10 0 BCAERN COC[C@H](C)C(=O)NCC(C)(C)OC ZINC000174151306 134279304 /nfs/dbraw/zinc/27/93/04/134279304.db2.gz AATMGTVAWNGJIA-QMMMGPOBSA-N 0 0 203.282 0.810 10 0 BCAERN NC(=O)c1ccc(Cl)cc1-n1cnc(N)n1 ZINC000062786351 181297692 /nfs/dbraw/zinc/29/76/92/181297692.db2.gz IOCJVMVWEFMVQN-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN CC(C)[C@@H](NC1=N[C@H](C)CS1)C(N)=O ZINC000231055296 358579697 /nfs/dbraw/zinc/57/96/97/358579697.db2.gz VEKZAFCJZXYXJE-RNFRBKRXSA-N 0 0 215.322 0.577 10 0 BCAERN C[C@H](C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000175285701 134286272 /nfs/dbraw/zinc/28/62/72/134286272.db2.gz ZQNYYIBILUBRRF-ONGXEEELSA-N 0 0 226.320 0.479 10 0 BCAERN CCOCCOCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130832406 358649300 /nfs/dbraw/zinc/64/93/00/358649300.db2.gz OHSUBHKSCLNLCT-PHIMTYICSA-N 0 0 245.319 0.675 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCn2ccnc2)O1 ZINC000130994746 358656174 /nfs/dbraw/zinc/65/61/74/358656174.db2.gz SDXYJSRLRWFWQN-NXEZZACHSA-N 0 0 223.276 0.567 10 0 BCAERN CC[C@@H]1CCCN(C(=O)[C@@H](C)NC(N)=O)C1 ZINC000048935021 358662548 /nfs/dbraw/zinc/66/25/48/358662548.db2.gz ZAYZNFWOENOAGS-RKDXNWHRSA-N 0 0 227.308 0.692 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)NCCOC ZINC000176367399 134290845 /nfs/dbraw/zinc/29/08/45/134290845.db2.gz ATJJXZKVDDMKOK-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN CCC[C@H](C(=O)N1CCNC(=O)CC1)[NH+](C)C ZINC000133760393 358766130 /nfs/dbraw/zinc/76/61/30/358766130.db2.gz XNLPEQRNXONSDI-SNVBAGLBSA-N 0 0 241.335 0.065 10 0 BCAERN Cc1nnc([C@H]2CN(CCCF)CCO2)[nH]1 ZINC000134041345 358777485 /nfs/dbraw/zinc/77/74/85/358777485.db2.gz DDIRMIFLCAZMEE-SECBINFHSA-N 0 0 228.271 0.846 10 0 BCAERN CCCn1ncnc1CN[C@H]1CCO[C@@H]1C ZINC000134545950 358795063 /nfs/dbraw/zinc/79/50/63/358795063.db2.gz QXIXEZOKDRAHNC-ZJUUUORDSA-N 0 0 224.308 0.955 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)CNCC(F)(F)F ZINC000134554860 358795153 /nfs/dbraw/zinc/79/51/53/358795153.db2.gz DTXZCIKIMKGXNG-BQBZGAKWSA-N 0 0 240.225 0.432 10 0 BCAERN CC(C)(C)CCNC(=O)CSC[C@H](O)CO ZINC000177427181 134298134 /nfs/dbraw/zinc/29/81/34/134298134.db2.gz TVSFYUJGZPALBZ-SECBINFHSA-N 0 0 249.376 0.625 10 0 BCAERN CN1c2ccccc2C(=O)N(C)[C@@H](N)C1=O ZINC000053993672 358960499 /nfs/dbraw/zinc/96/04/99/358960499.db2.gz GULQCQMLHFERMQ-SECBINFHSA-N 0 0 219.244 0.020 10 0 BCAERN C[C@H]1C[C@H]1n1c(=O)cc(Cl)[nH]c1=O ZINC000160853340 358969438 /nfs/dbraw/zinc/96/94/38/358969438.db2.gz JQUKEWYQLXDDDG-CRCLSJGQSA-N 0 0 200.625 0.771 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCN(C)C[C@H]1C ZINC000300355353 358971662 /nfs/dbraw/zinc/97/16/62/358971662.db2.gz NYIQAMRZYGEJOA-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1OCC[C@]1(C)N1CCC(=O)CC1=O ZINC000300373740 358977582 /nfs/dbraw/zinc/97/75/82/358977582.db2.gz ZKRBFOXNRRHMPL-KWQFWETISA-N 0 0 211.261 0.745 10 0 BCAERN Cc1cc(C2(O)COCCOC2)sn1 ZINC000306156950 358947689 /nfs/dbraw/zinc/94/76/89/358947689.db2.gz CUSIHCXMCAJZAL-UHFFFAOYSA-N 0 0 215.274 0.686 10 0 BCAERN Nc1nccc(Br)c1CO ZINC000306169499 358978120 /nfs/dbraw/zinc/97/81/20/358978120.db2.gz AHHVLDGNNUARGO-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CCS(=O)(=O)[C@H]1CCCCNC1=O ZINC000306195924 359024593 /nfs/dbraw/zinc/02/45/93/359024593.db2.gz PIVJLJCMSALYPK-ZETCQYMHSA-N 0 0 205.279 0.090 10 0 BCAERN CSCCN1C(=O)CSCC1=O ZINC000306170987 358980181 /nfs/dbraw/zinc/98/01/81/358980181.db2.gz YXMXLEFUJKFXKM-UHFFFAOYSA-N 0 0 205.304 0.451 10 0 BCAERN C[C@@H]1OCC[C@@H]1CNC(=O)n1ccnc1 ZINC000300385177 358980966 /nfs/dbraw/zinc/98/09/66/358980966.db2.gz QLPUNFHBKQLREY-DTWKUNHWSA-N 0 0 209.249 0.866 10 0 BCAERN S=c1[nH]ccn1C1COCCOC1 ZINC000306175644 358982476 /nfs/dbraw/zinc/98/24/76/358982476.db2.gz MXLGZTRHRUGYNA-UHFFFAOYSA-N 0 0 200.263 0.760 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@](C)(C(=O)OC)C1CC1 ZINC000130253151 358987901 /nfs/dbraw/zinc/98/79/01/358987901.db2.gz HMVJVONPCKUDCG-PRHODGIISA-N 0 0 243.303 0.727 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C2CCC2)C1 ZINC000074773435 359128720 /nfs/dbraw/zinc/12/87/20/359128720.db2.gz IZWMQGRIMHREFC-JTQLQIEISA-N 0 0 212.293 0.233 10 0 BCAERN CO[C@@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000246810957 359167474 /nfs/dbraw/zinc/16/74/74/359167474.db2.gz AQKAQSCAHZHATL-YIZRAAEISA-N 0 0 201.266 0.657 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@H]2CCN(C)C2=O)cn1 ZINC000247249652 359205237 /nfs/dbraw/zinc/20/52/37/359205237.db2.gz DWAQBZHKJUHJEV-NEPJUHHUSA-N 0 0 248.330 0.788 10 0 BCAERN CS(=O)(=O)Cc1cc(N)cc(F)c1 ZINC000160921343 359289488 /nfs/dbraw/zinc/28/94/88/359289488.db2.gz RIFXTAHMEJNFJN-UHFFFAOYSA-N 0 0 203.238 0.953 10 0 BCAERN C[C@@H]1CC[C@H]([C@H]([NH3+])C(C)(C)C(=O)[O-])O1 ZINC000306200974 359290450 /nfs/dbraw/zinc/29/04/50/359290450.db2.gz KGCHQXMXEMCPJD-PRJMDXOYSA-N 0 0 201.266 0.992 10 0 BCAERN C[C@@H]1CC[C@@H]([C@@H]([NH3+])C(C)(C)C(=O)[O-])O1 ZINC000306200971 359290565 /nfs/dbraw/zinc/29/05/65/359290565.db2.gz KGCHQXMXEMCPJD-GJMOJQLCSA-N 0 0 201.266 0.992 10 0 BCAERN Nc1nc(CN2CCC[C@@H]2CO)cs1 ZINC000306209879 359302259 /nfs/dbraw/zinc/30/22/59/359302259.db2.gz TUFJVGHDUWETBV-MRVPVSSYSA-N 0 0 213.306 0.682 10 0 BCAERN C[C@H]1CC[C@H](CSc2nn[nH]n2)O1 ZINC000306218694 359337058 /nfs/dbraw/zinc/33/70/58/359337058.db2.gz LRUONZYRCCQYLH-NTSWFWBYSA-N 0 0 200.267 0.859 10 0 BCAERN CCNC(=S)N1CCC[S@@](=O)CC1 ZINC000306220175 359339183 /nfs/dbraw/zinc/33/91/83/359339183.db2.gz UFSICJYSKAKDDF-CYBMUJFWSA-N 0 0 220.363 0.335 10 0 BCAERN CCNC(=S)N1CCC[S@](=O)CC1 ZINC000306220176 359339452 /nfs/dbraw/zinc/33/94/52/359339452.db2.gz UFSICJYSKAKDDF-ZDUSSCGKSA-N 0 0 220.363 0.335 10 0 BCAERN O=C(NCCO)Nc1ncc(Cl)s1 ZINC000306244241 359427819 /nfs/dbraw/zinc/42/78/19/359427819.db2.gz XGFRGVRKWOBLRY-UHFFFAOYSA-N 0 0 221.669 0.910 10 0 BCAERN CNC(=O)C(C)(C)Nc1ncns1 ZINC000306233302 359389944 /nfs/dbraw/zinc/38/99/44/359389944.db2.gz IQKAGPRDLCYOFP-UHFFFAOYSA-N 0 0 200.267 0.475 10 0 BCAERN C[C@H](C(N)=S)N1CCC[S@](=O)CC1 ZINC000306238186 359400090 /nfs/dbraw/zinc/40/00/90/359400090.db2.gz RASPSHHGFZUTAC-UHLUBPPHSA-N 0 0 220.363 0.115 10 0 BCAERN OC[C@]1(O)CCN(c2ccnc(F)c2)C1 ZINC000306250937 359456829 /nfs/dbraw/zinc/45/68/29/359456829.db2.gz QGLCIJGJIXBVEO-JTQLQIEISA-N 0 0 212.224 0.154 10 0 BCAERN Cn1cc(-c2nc(Br)no2)nn1 ZINC000306255120 359460311 /nfs/dbraw/zinc/46/03/11/359460311.db2.gz OSAUJLOORDBSOT-UHFFFAOYSA-N 0 0 230.025 0.628 10 0 BCAERN O=S1(=O)CC[C@@H](Sc2ncc[nH]2)C1 ZINC000306275159 359506513 /nfs/dbraw/zinc/50/65/13/359506513.db2.gz QIDXXOXNGNOKRF-ZCFIWIBFSA-N 0 0 218.303 0.689 10 0 BCAERN NNC(=S)NC1C[C@H]2CC[C@@H](C1)S2 ZINC000403586364 359558340 /nfs/dbraw/zinc/55/83/40/359558340.db2.gz MSDOEMUTXQOGGQ-DGUCWDHESA-N 0 0 217.363 0.751 10 0 BCAERN OC[C@@]1(Cc2cnns2)CCCO1 ZINC000306328198 359611170 /nfs/dbraw/zinc/61/11/70/359611170.db2.gz YFGDSBANYUGSCA-QMMMGPOBSA-N 0 0 200.263 0.622 10 0 BCAERN O[C@H]1COC[C@@H]1Nc1ccc(Cl)nn1 ZINC000306339459 359643971 /nfs/dbraw/zinc/64/39/71/359643971.db2.gz KDODXIPGVCHIKX-WDSKDSINSA-N 0 0 215.640 0.302 10 0 BCAERN O=C1NC[C@@H](CNc2ncns2)O1 ZINC000306347889 359667669 /nfs/dbraw/zinc/66/76/69/359667669.db2.gz SPJJEGOMNYMEJC-SCSAIBSYSA-N 0 0 200.223 0.058 10 0 BCAERN CC1(C)[C@H](O)CCN1C(=O)CC(N)=S ZINC000306353796 359680513 /nfs/dbraw/zinc/68/05/13/359680513.db2.gz QGFAOMWXOLXPLK-ZCFIWIBFSA-N 0 0 216.306 0.034 10 0 BCAERN Cn1cc(Br)cc1CNC(N)=O ZINC000306362070 359695585 /nfs/dbraw/zinc/69/55/85/359695585.db2.gz RFAZJCJOGBYDLZ-UHFFFAOYSA-N 0 0 232.081 0.956 10 0 BCAERN CCn1ccnc1C(=O)c1ccncn1 ZINC000069638937 359688999 /nfs/dbraw/zinc/68/89/99/359688999.db2.gz CIMLSEUGYJPREB-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CNC(=O)Nc1n[nH]cc1Br ZINC000306376653 359713914 /nfs/dbraw/zinc/71/39/14/359713914.db2.gz RHOLYRVMQBCHSU-UHFFFAOYSA-N 0 0 219.042 0.924 10 0 BCAERN CC[N@@H+]1C[C@@H](C)[C@H](NCc2csnn2)C1 ZINC000309059662 491143616 /nfs/dbraw/zinc/14/36/16/491143616.db2.gz VUIHXPGBFIRXKS-PSASIEDQSA-N 0 0 226.349 0.968 10 0 BCAERN COc1cc(C)nc(N[C@@H]2C[C@H]2CO)n1 ZINC000309075617 491144155 /nfs/dbraw/zinc/14/41/55/491144155.db2.gz JZNDURBEFULKPR-JGVFFNPUSA-N 0 0 209.249 0.586 10 0 BCAERN O[C@@]1(CNc2ncns2)CCSC1 ZINC000306403862 359786315 /nfs/dbraw/zinc/78/63/15/359786315.db2.gz SQDFHAYXASPTCS-SSDOTTSWSA-N 0 0 217.319 0.818 10 0 BCAERN Cc1ccc([C@H](N)CS(C)(=O)=O)o1 ZINC000069693763 359796700 /nfs/dbraw/zinc/79/67/00/359796700.db2.gz PHFBXJUKUWUJNF-SSDOTTSWSA-N 0 0 203.263 0.632 10 0 BCAERN O[C@H]1CON(Cc2cccnc2Cl)C1 ZINC000306398419 359764966 /nfs/dbraw/zinc/76/49/66/359764966.db2.gz KWXYVZLIDKDJKF-MRVPVSSYSA-N 0 0 214.652 0.843 10 0 BCAERN O=C([N-][C@H]1CCCC[NH2+]C1)C(F)(F)F ZINC000069683132 359765751 /nfs/dbraw/zinc/76/57/51/359765751.db2.gz DNEWTTPEKAIEEA-LURJTMIESA-N 0 0 210.199 0.807 10 0 BCAERN CCCCNC(=O)[C@]1(OC)CCOC1 ZINC000352229757 366552371 /nfs/dbraw/zinc/55/23/71/366552371.db2.gz UXPIWIIKJWZIEM-JTQLQIEISA-N 0 0 201.266 0.708 10 0 BCAERN COc1cc(F)cc(S(N)(=O)=O)c1OC ZINC000396116513 359806961 /nfs/dbraw/zinc/80/69/61/359806961.db2.gz CZTKJMJVWGGEBU-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H]1CCCC[C@H]1CO ZINC000612498263 359867782 /nfs/dbraw/zinc/86/77/82/359867782.db2.gz MVOOYJKOTCNMRO-DCAQKATOSA-N 0 0 245.319 0.315 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1cccc(F)n1 ZINC000040711841 359883504 /nfs/dbraw/zinc/88/35/04/359883504.db2.gz OSCSMUAJHMJZFZ-ZETCQYMHSA-N 0 0 209.224 0.675 10 0 BCAERN Nc1c(N[C@H]2CCSC2)nc[nH]c1=O ZINC000231357397 359905507 /nfs/dbraw/zinc/90/55/07/359905507.db2.gz CRUZWCQBSZCFOZ-YFKPBYRVSA-N 0 0 212.278 0.270 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2ncc[nH]2)O1 ZINC000087924090 359931844 /nfs/dbraw/zinc/93/18/44/359931844.db2.gz MOOJDUMXHMPCRJ-RKDXNWHRSA-N 0 0 223.276 0.936 10 0 BCAERN CC(C)(C)NS(=O)(=O)c1nnc(N)s1 ZINC000041270791 360004127 /nfs/dbraw/zinc/00/41/27/360004127.db2.gz SWCNYBXXSVFQRM-UHFFFAOYSA-N 0 0 236.322 0.197 10 0 BCAERN NS(=O)(=O)c1cccc(Cl)c1C=O ZINC000306470653 360092522 /nfs/dbraw/zinc/09/25/22/360092522.db2.gz QVKDSQRVVXRFMO-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN CCC(=O)[C@@H](C)N1CCC[S@@](=O)CC1 ZINC000306463645 360069702 /nfs/dbraw/zinc/06/97/02/360069702.db2.gz BLBQSOQCPKIONU-YMTOWFKASA-N 0 0 217.334 0.808 10 0 BCAERN OCCOc1cnc(Br)cn1 ZINC000306469940 360087607 /nfs/dbraw/zinc/08/76/07/360087607.db2.gz WGGRNEFORMLTTC-UHFFFAOYSA-N 0 0 219.038 0.610 10 0 BCAERN O=C1CCCC[C@H]1N1CCC[S@@](=O)CC1 ZINC000306481329 360140023 /nfs/dbraw/zinc/14/00/23/360140023.db2.gz JXXGQBQKPSGEGK-MEBBXXQBSA-N 0 0 229.345 0.953 10 0 BCAERN CC1(C)[NH2+]CC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000306476026 360109644 /nfs/dbraw/zinc/10/96/44/360109644.db2.gz UUUOPDHHXFKCTR-YFKPBYRVSA-N 0 0 210.199 0.805 10 0 BCAERN CNC(=O)C[C@@H](C)N1C(=S)N=NC1C ZINC000306488305 360167410 /nfs/dbraw/zinc/16/74/10/360167410.db2.gz KDGVMYNQZUVGAL-RXMQYKEDSA-N 0 0 214.294 0.572 10 0 BCAERN C[C@@H]1CS[C@]2(CCS(=O)(=O)[C@H]2C)N1 ZINC000306488718 360189567 /nfs/dbraw/zinc/18/95/67/360189567.db2.gz KVPLZQHGKJTROX-CSMHCCOUSA-N 0 0 221.347 0.615 10 0 BCAERN O=c1cc(O)n2ncc(Br)c2[nH]1 ZINC000237972792 360208981 /nfs/dbraw/zinc/20/89/81/360208981.db2.gz VMFBHZDFMBNDLP-UHFFFAOYSA-N 0 0 230.021 0.628 10 0 BCAERN COC(=O)N1CC[S@@](=O)CC[C@@H]1C ZINC000306498112 360234497 /nfs/dbraw/zinc/23/44/97/360234497.db2.gz SWVPIUMGTBTIRX-CPFSXVBKSA-N 0 0 205.279 0.596 10 0 BCAERN CN(C)C(=S)S[C@@H]1CCS(=O)(=O)C1 ZINC000306498597 360238110 /nfs/dbraw/zinc/23/81/10/360238110.db2.gz FQWQEPWYYUCJPC-ZCFIWIBFSA-N 0 0 239.387 0.753 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2CCCCNC2=O)cc1 ZINC000020047028 181300245 /nfs/dbraw/zinc/30/02/45/181300245.db2.gz PMCMLMIJNMZYPN-LLVKDONJSA-N 0 0 247.298 0.866 10 0 BCAERN O=C(N[C@@H]1COc2ccccc21)c1nnc[nH]1 ZINC000095042352 360333166 /nfs/dbraw/zinc/33/31/66/360333166.db2.gz XCWGCUMLFLTCMT-MRVPVSSYSA-N 0 0 230.227 0.668 10 0 BCAERN O=C(N[C@H]1COc2ccccc21)c1nnc[nH]1 ZINC000095042353 360333314 /nfs/dbraw/zinc/33/33/14/360333314.db2.gz XCWGCUMLFLTCMT-QMMMGPOBSA-N 0 0 230.227 0.668 10 0 BCAERN Nc1cc(S(N)(=O)=O)c(Cl)cc1F ZINC000039378674 360344518 /nfs/dbraw/zinc/34/45/18/360344518.db2.gz TXBDAHLPHMWZPE-UHFFFAOYSA-N 0 0 224.644 0.709 10 0 BCAERN CC(C)[C@H]1CCCC[C@@H]1NS(N)(=O)=O ZINC000161038002 360345922 /nfs/dbraw/zinc/34/59/22/360345922.db2.gz DFRAHVBHQCHWEA-BDAKNGLRSA-N 0 0 220.338 0.994 10 0 BCAERN COCC1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000096487839 360348921 /nfs/dbraw/zinc/34/89/21/360348921.db2.gz XOSRUWXUDMGCMX-SNVBAGLBSA-N 0 0 240.303 0.008 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N(CC1CC1)CC1CC1 ZINC000096605207 360350264 /nfs/dbraw/zinc/35/02/64/360350264.db2.gz ADETYNNIVUJJSM-LLVKDONJSA-N 0 0 236.315 0.771 10 0 BCAERN CCC(C)(C)NC(=O)N1C[C@@H](O)CO1 ZINC000306522264 360361308 /nfs/dbraw/zinc/36/13/08/360361308.db2.gz POLZQWFAZDMKJO-SSDOTTSWSA-N 0 0 202.254 0.493 10 0 BCAERN C[C@](O)(C[N@@H+]1CC2CCC1CC2)C(=O)[O-] ZINC000306522393 360364241 /nfs/dbraw/zinc/36/42/41/360364241.db2.gz PSABYVPMWCRLCW-AMUVOQDHSA-N 0 0 213.277 0.696 10 0 BCAERN Cc1cccnc1NC1CS(=O)(=O)C1 ZINC000306534359 360393742 /nfs/dbraw/zinc/39/37/42/360393742.db2.gz IOROTWFMFMQMAL-UHFFFAOYSA-N 0 0 212.274 0.599 10 0 BCAERN O=Cc1cc(=O)[nH]c(C[C@@H]2CCOC2)n1 ZINC000306561328 360438858 /nfs/dbraw/zinc/43/88/58/360438858.db2.gz STWCDBMHNMYXDU-ZETCQYMHSA-N 0 0 208.217 0.574 10 0 BCAERN OCc1nnc(N[C@H]2CCSC2)s1 ZINC000306566034 360445225 /nfs/dbraw/zinc/44/52/25/360445225.db2.gz FUJKOMULVVTIIL-YFKPBYRVSA-N 0 0 217.319 0.948 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCC[C@@H](O)C1)n1cncn1 ZINC000614142489 363732208 /nfs/dbraw/zinc/73/22/08/363732208.db2.gz HPOSNMPRHQGJEC-OPRDCNLKSA-N 0 0 238.291 0.259 10 0 BCAERN CC(C)N1C(=O)CN[C@H]1c1nccs1 ZINC000306566245 360446410 /nfs/dbraw/zinc/44/64/10/360446410.db2.gz RYQCIIVZCLRJGD-MRVPVSSYSA-N 0 0 211.290 0.982 10 0 BCAERN Nc1nccnc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000614141854 363732438 /nfs/dbraw/zinc/73/24/38/363732438.db2.gz CNHFLPWNSNWAHN-YUMQZZPRSA-N 0 0 236.275 0.092 10 0 BCAERN CC1(O)CN(c2nc(Cl)nnc2Cl)C1 ZINC000306567678 360449089 /nfs/dbraw/zinc/44/90/89/360449089.db2.gz SURMAEDHOWZOQK-UHFFFAOYSA-N 0 0 235.074 0.749 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cnccn1 ZINC000614141203 363732879 /nfs/dbraw/zinc/73/28/79/363732879.db2.gz LRLMBSTYOKHFKO-DTWKUNHWSA-N 0 0 221.260 0.510 10 0 BCAERN C[C@@H]1[C@H](C)OCC[N@@H+]1[C@@H](C(=O)[O-])C1CC1 ZINC000306537332 360403029 /nfs/dbraw/zinc/40/30/29/360403029.db2.gz IGMHOWNIQSCOGB-KHQFGBGNSA-N 0 0 213.277 0.959 10 0 BCAERN C/C(=C\c1c(Br)nnn1C)CO ZINC000306537687 360403158 /nfs/dbraw/zinc/40/31/58/360403158.db2.gz RNNUGPNVFPMGKW-HWKANZROSA-N 0 0 232.081 0.973 10 0 BCAERN Cc1nnc(NCc2ncnn2C)s1 ZINC000306538930 360403286 /nfs/dbraw/zinc/40/32/86/360403286.db2.gz MNLOOUPPLJZVOJ-UHFFFAOYSA-N 0 0 210.266 0.587 10 0 BCAERN Nc1nn(Cc2ncccn2)cc1Cl ZINC000069759765 360408043 /nfs/dbraw/zinc/40/80/43/360408043.db2.gz UTXDMSBRMVMRQY-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN COc1cccc(C=O)c1S(N)(=O)=O ZINC000306541606 360412380 /nfs/dbraw/zinc/41/23/80/360412380.db2.gz PXYPLYQQMWNXMW-UHFFFAOYSA-N 0 0 215.230 0.155 10 0 BCAERN C[C@@](O)(Cc1csnn1)[C@H]1CCOC1 ZINC000306545056 360413443 /nfs/dbraw/zinc/41/34/43/360413443.db2.gz AMLLZGBRGNPVBN-IONNQARKSA-N 0 0 214.290 0.868 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cnc(N)cc1C(N)=O ZINC000300725652 360415803 /nfs/dbraw/zinc/41/58/03/360415803.db2.gz BPXZCCIVYUXVIQ-VDTYLAMSSA-N 0 0 206.249 0.583 10 0 BCAERN Cc1nnc([C@]2(O)CSC[C@H]2C)n1C ZINC000306550895 360424631 /nfs/dbraw/zinc/42/46/31/360424631.db2.gz CQVVUAYEXXIRBZ-MUWHJKNJSA-N 0 0 213.306 0.694 10 0 BCAERN OCc1csc(N2CCC[C@H]2CO)n1 ZINC000306558554 360432616 /nfs/dbraw/zinc/43/26/16/360432616.db2.gz PNIBUKNVEBIIPG-QMMMGPOBSA-N 0 0 214.290 0.597 10 0 BCAERN COC1CC(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)C1 ZINC000626897801 360478562 /nfs/dbraw/zinc/47/85/62/360478562.db2.gz BOHVGDVSWRFYPM-WOOKNIGNSA-N 0 0 240.303 0.195 10 0 BCAERN COC1CC(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)C1 ZINC000626897795 360478821 /nfs/dbraw/zinc/47/88/21/360478821.db2.gz BOHVGDVSWRFYPM-AUXWQGHOSA-N 0 0 240.303 0.195 10 0 BCAERN COC1CC(C(=O)N[C@H]2CCC(=O)N[C@H]2C)C1 ZINC000626897797 360479245 /nfs/dbraw/zinc/47/92/45/360479245.db2.gz BOHVGDVSWRFYPM-NFTFJBJSSA-N 0 0 240.303 0.195 10 0 BCAERN Cc1ccc(CN2CCC(=O)CC2)nn1 ZINC000306574076 360463285 /nfs/dbraw/zinc/46/32/85/360463285.db2.gz IOQPEGADLFECCF-UHFFFAOYSA-N 0 0 205.261 0.950 10 0 BCAERN CCn1ccnc1CNc1nc(C)nn1C ZINC000309484665 491149585 /nfs/dbraw/zinc/14/95/85/491149585.db2.gz UYFRNGINUOCXLL-UHFFFAOYSA-N 0 0 220.280 0.952 10 0 BCAERN NC(=S)c1ncccc1-n1cccn1 ZINC000130476422 360523147 /nfs/dbraw/zinc/52/31/47/360523147.db2.gz YSALRFHMTCYSCI-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN Cc1ccn(C[C@H](C)C(N)=S)c(=O)n1 ZINC000300807642 360512883 /nfs/dbraw/zinc/51/28/83/360512883.db2.gz BRCMIPGLKFHMLW-LURJTMIESA-N 0 0 211.290 0.474 10 0 BCAERN NC(=O)c1ccc[n+](CC(=S)[S-])c1 ZINC000027709903 181301931 /nfs/dbraw/zinc/30/19/31/181301931.db2.gz NYBQILOGMLCOSG-UHFFFAOYSA-O 0 0 213.307 0.330 10 0 BCAERN COC(=O)c1ccc2ncc(=O)[nH]c2c1 ZINC000149275340 360615226 /nfs/dbraw/zinc/61/52/26/360615226.db2.gz BMXAKBGJTPEFBJ-UHFFFAOYSA-N 0 0 204.185 0.710 10 0 BCAERN NC(=O)c1cccc(CSC[C@H](O)CO)c1 ZINC000086660226 181305132 /nfs/dbraw/zinc/30/51/32/181305132.db2.gz SPEQKKYVEREMGJ-SNVBAGLBSA-N 0 0 241.312 0.372 10 0 BCAERN NC(=O)c1ccnc(C=O)c1OC1CC1 ZINC000095741799 181307416 /nfs/dbraw/zinc/30/74/16/181307416.db2.gz FDRJMEVSRIHQRA-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1cncc(-c2nncs2)c1 ZINC000091366145 181308677 /nfs/dbraw/zinc/30/86/77/181308677.db2.gz LRDKKNSVNQSUMD-UHFFFAOYSA-N 0 0 206.230 0.699 10 0 BCAERN NC(=O)c1cnn2c3ccccc3[nH]c12 ZINC000095923067 181309988 /nfs/dbraw/zinc/30/99/88/181309988.db2.gz XBJVSBUJCFMQOG-UHFFFAOYSA-N 0 0 200.201 0.915 10 0 BCAERN NC(=O)c1nc(-c2ccccc2)nc2c1OCO2 ZINC000064551414 181312652 /nfs/dbraw/zinc/31/26/52/181312652.db2.gz FKXTXFXQIQXUAT-UHFFFAOYSA-N 0 0 243.222 0.971 10 0 BCAERN NC(=O)c1no[n+]([O-])c1-c1ccccc1 ZINC000033835998 181314222 /nfs/dbraw/zinc/31/42/22/181314222.db2.gz FCJXWSIYGZBVHM-UHFFFAOYSA-N 0 0 205.173 0.074 10 0 BCAERN O=C1CN[C@H](c2ccc(O)c(Cl)c2)N1 ZINC000306612661 360883530 /nfs/dbraw/zinc/88/35/30/360883530.db2.gz JBRXNRVWFLALLA-VIFPVBQESA-N 0 0 212.636 0.764 10 0 BCAERN NC(=S)CC(=O)NCc1ccccn1 ZINC000020433219 181314926 /nfs/dbraw/zinc/31/49/26/181314926.db2.gz AMWMQACYIVLDKS-UHFFFAOYSA-N 0 0 209.274 0.374 10 0 BCAERN NC(=S)N1C(=O)C(Cl)=C(Cl)C1=O ZINC000039125089 181318466 /nfs/dbraw/zinc/31/84/66/181318466.db2.gz YTMXCAQATLHAEQ-UHFFFAOYSA-N 0 0 225.056 0.288 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCOC[C@H]1O ZINC000629239868 360964392 /nfs/dbraw/zinc/96/43/92/360964392.db2.gz VTUWTQPBNJTUER-LMLFDSFASA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629239871 360964649 /nfs/dbraw/zinc/96/46/49/360964649.db2.gz VTUWTQPBNJTUER-VPOLOUISSA-N 0 0 227.304 0.689 10 0 BCAERN COC1(C(=O)N[C@H]2CCOC[C@H]2O)CCCC1 ZINC000629234645 360964858 /nfs/dbraw/zinc/96/48/58/360964858.db2.gz DZRRJVOISUZDPS-VHSXEESVSA-N 0 0 243.303 0.212 10 0 BCAERN CC1(CC(=O)N[C@@H]2CCOC[C@H]2O)CC1 ZINC000629238644 360966322 /nfs/dbraw/zinc/96/63/22/360966322.db2.gz RXHWSSUGLFUGIV-RKDXNWHRSA-N 0 0 213.277 0.443 10 0 BCAERN CCc1occc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629237661 360966372 /nfs/dbraw/zinc/96/63/72/360966372.db2.gz CLFTWEANNYQWNN-ZJUUUORDSA-N 0 0 239.271 0.722 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccc(F)cn1 ZINC000629239302 360967517 /nfs/dbraw/zinc/96/75/17/360967517.db2.gz UREVFYHSAITWJL-WPRPVWTQSA-N 0 0 240.234 0.100 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629240700 360968248 /nfs/dbraw/zinc/96/82/48/360968248.db2.gz XMDHETBMPIAZFY-KXUCPTDWSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)C1CCC1 ZINC000629244226 360968492 /nfs/dbraw/zinc/96/84/92/360968492.db2.gz IVJGSOOOMOXQLD-GDPRMGEGSA-N 0 0 227.304 0.689 10 0 BCAERN CC(C)(C)OCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629241705 360968515 /nfs/dbraw/zinc/96/85/15/360968515.db2.gz HBMGBUHLTYMKAH-DTWKUNHWSA-N 0 0 231.292 0.068 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2O)ccn1 ZINC000629243403 360970071 /nfs/dbraw/zinc/97/00/71/360970071.db2.gz PVGUONOZQISXKC-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1C[C@@H]1C1CC1 ZINC000629243208 360970204 /nfs/dbraw/zinc/97/02/04/360970204.db2.gz GRMVEHDJNHABRB-YTWAJWBKSA-N 0 0 225.288 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CC12CC2 ZINC000629248110 360972084 /nfs/dbraw/zinc/97/20/84/360972084.db2.gz YADIHFKGVSQJOK-YIZRAAEISA-N 0 0 211.261 0.053 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@@H]1O)C(C)(F)F ZINC000629244292 360972575 /nfs/dbraw/zinc/97/25/75/360972575.db2.gz JCFAGDJJOHBBHC-CSMHCCOUSA-N 0 0 237.246 0.544 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@H]1O)C(C)(F)F ZINC000629244294 360972835 /nfs/dbraw/zinc/97/28/35/360972835.db2.gz JCFAGDJJOHBBHC-GJMOJQLCSA-N 0 0 237.246 0.544 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccccc1 ZINC000629216322 360953980 /nfs/dbraw/zinc/95/39/80/360953980.db2.gz DDKYRFWWHMUQCE-MNOVXSKESA-N 0 0 221.256 0.566 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000629218957 360954767 /nfs/dbraw/zinc/95/47/67/360954767.db2.gz XSWKPOACNBETNN-NWDGAFQWSA-N 0 0 235.283 0.875 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000629218958 360954909 /nfs/dbraw/zinc/95/49/09/360954909.db2.gz XSWKPOACNBETNN-RYUDHWBXSA-N 0 0 235.283 0.875 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cccc(F)c1 ZINC000629217725 360954951 /nfs/dbraw/zinc/95/49/51/360954951.db2.gz FXZPCJVIINEFOD-WDEREUQCSA-N 0 0 239.246 0.705 10 0 BCAERN O=C(CCc1ccco1)N[C@@H]1CCOC[C@@H]1O ZINC000629219470 360955767 /nfs/dbraw/zinc/95/57/67/360955767.db2.gz AEUWHPZYRFZBBC-MNOVXSKESA-N 0 0 239.271 0.478 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)s1 ZINC000629218891 360956373 /nfs/dbraw/zinc/95/63/73/360956373.db2.gz WCYNCSDJNZJECC-IUCAKERBSA-N 0 0 241.312 0.936 10 0 BCAERN CCCCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629222527 360956761 /nfs/dbraw/zinc/95/67/61/360956761.db2.gz CICSFCMSLMDPGD-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cncs1 ZINC000629226331 360958015 /nfs/dbraw/zinc/95/80/15/360958015.db2.gz CWJVKZVHAQYCIX-RQJHMYQMSA-N 0 0 228.273 0.023 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@H]2O)c(C)o1 ZINC000629221099 360958271 /nfs/dbraw/zinc/95/82/71/360958271.db2.gz LLFIVSAUNLSELN-WDEREUQCSA-N 0 0 239.271 0.776 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cn1 ZINC000629227842 360958992 /nfs/dbraw/zinc/95/89/92/360958992.db2.gz YSHYESFVBFFXQI-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN Cc1ccc(CC(=O)N[C@@H]2CCOC[C@@H]2O)cc1 ZINC000629227931 360959349 /nfs/dbraw/zinc/95/93/49/360959349.db2.gz WUJRIFSDZGMCLB-OLZOCXBDSA-N 0 0 249.310 0.804 10 0 BCAERN O=C(CCC(F)(F)F)N[C@H]1CCOC[C@H]1O ZINC000629233992 360960943 /nfs/dbraw/zinc/96/09/43/360960943.db2.gz CRNFRGWFXJFPPF-NKWVEPMBSA-N 0 0 241.209 0.595 10 0 BCAERN CC(C)[C@H](C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629233295 360961120 /nfs/dbraw/zinc/96/11/20/360961120.db2.gz SSFPZANSBOLUSL-LPEHRKFASA-N 0 0 215.293 0.545 10 0 BCAERN CCCC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CC1 ZINC000629232156 360962037 /nfs/dbraw/zinc/96/20/37/360962037.db2.gz AROXOYVBHQLMQP-ZJUUUORDSA-N 0 0 227.304 0.833 10 0 BCAERN CCCC1(C(=O)N[C@H]2CCOC[C@H]2O)CC1 ZINC000629232155 360962150 /nfs/dbraw/zinc/96/21/50/360962150.db2.gz AROXOYVBHQLMQP-VHSXEESVSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cscn1 ZINC000629232865 360962791 /nfs/dbraw/zinc/96/27/91/360962791.db2.gz MNTUAOKJMYBETN-XPUUQOCRSA-N 0 0 228.273 0.023 10 0 BCAERN O=C(CC1CCC1)N[C@H]1CCOC[C@H]1O ZINC000629235470 360963003 /nfs/dbraw/zinc/96/30/03/360963003.db2.gz JJYLUIQCHKQAQI-VHSXEESVSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1Cc2ccccc21 ZINC000629235453 360963145 /nfs/dbraw/zinc/96/31/45/360963145.db2.gz JJKBMXAELNMKEH-XQQFMLRXSA-N 0 0 247.294 0.592 10 0 BCAERN NC(=O)c1c(=O)cc[nH]c1OC(F)(F)F ZINC000238590748 361158349 /nfs/dbraw/zinc/15/83/49/361158349.db2.gz AWURKKFGMDBHEO-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCO[C@@H]1C ZINC000158613336 361206948 /nfs/dbraw/zinc/20/69/48/361206948.db2.gz KWURGVXIPDXSRP-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN NC(=O)c1c[nH]c(=O)c(OC(F)(F)F)c1 ZINC000238639983 361167449 /nfs/dbraw/zinc/16/74/49/361167449.db2.gz QVJPOUPJPOLUDO-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NC(=O)c1ncc(C(F)(F)F)nc1N ZINC000238655455 361171724 /nfs/dbraw/zinc/17/17/24/361171724.db2.gz ZXCBLBWKVUMUBW-UHFFFAOYSA-N 0 0 206.127 0.177 10 0 BCAERN Nc1ncc(Cl)cc1[C@]1(O)CCOC1 ZINC000069943308 361173118 /nfs/dbraw/zinc/17/31/18/361173118.db2.gz CQVBFWRKXXCTQQ-VIFPVBQESA-N 0 0 214.652 0.925 10 0 BCAERN COCc1nc(CNC[C@@](C)(O)CO)cs1 ZINC000309718252 491154921 /nfs/dbraw/zinc/15/49/21/491154921.db2.gz UYNPSSSEZZOHCQ-SNVBAGLBSA-N 0 0 246.332 0.122 10 0 BCAERN OC[C@@]1(Nc2cc(F)ncn2)CCOC1 ZINC000306615401 361165492 /nfs/dbraw/zinc/16/54/92/361165492.db2.gz NOGFPMWMNFAZOW-VIFPVBQESA-N 0 0 213.212 0.179 10 0 BCAERN NC(=O)c1cc(=O)c(C(F)(F)F)c[nH]1 ZINC000306626700 361289986 /nfs/dbraw/zinc/28/99/86/361289986.db2.gz IBRUORNJUWNKOG-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CC1(C)CC(NC(=O)CC(N)=S)C1 ZINC000306626217 361290991 /nfs/dbraw/zinc/29/09/91/361290991.db2.gz HOEZIPLWVLHMPA-UHFFFAOYSA-N 0 0 200.307 0.967 10 0 BCAERN CC[C@@H]1SC(N[C@@H](C)C(N)=O)=N[C@H]1C ZINC000306626237 361292911 /nfs/dbraw/zinc/29/29/11/361292911.db2.gz HPAMXFFUQGMEMW-ACZMJKKPSA-N 0 0 215.322 0.720 10 0 BCAERN COCCO[C@H]1CCN(C(=O)[C@H](C)COC)C1 ZINC000187984067 219891193 /nfs/dbraw/zinc/89/11/93/219891193.db2.gz WJRIQUJTPLCTEF-MNOVXSKESA-N 0 0 245.319 0.533 10 0 BCAERN CC[C@H](C)NC(=O)N1CC(NC(C)=O)C1 ZINC000191752610 361338287 /nfs/dbraw/zinc/33/82/87/361338287.db2.gz SMEHDUPRECYZPN-ZETCQYMHSA-N 0 0 213.281 0.315 10 0 BCAERN CC[C@@H](C)NC(=O)N1CC(NC(C)=O)C1 ZINC000191752594 361338645 /nfs/dbraw/zinc/33/86/45/361338645.db2.gz SMEHDUPRECYZPN-SSDOTTSWSA-N 0 0 213.281 0.315 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCO[C@H]1C ZINC000162683311 361359970 /nfs/dbraw/zinc/35/99/70/361359970.db2.gz VUMSMPZAUUZZHL-DTWKUNHWSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@]1([C@@H]2NCCNC2=O)CCCS1 ZINC000306633811 361365270 /nfs/dbraw/zinc/36/52/70/361365270.db2.gz SPAFYLCFNAZWKS-VXNVDRBHSA-N 0 0 200.307 0.360 10 0 BCAERN [NH3+]C1(CC(=O)[O-])CN(Cc2ccccc2)C1 ZINC000083304422 181331388 /nfs/dbraw/zinc/33/13/88/181331388.db2.gz JYKSPSXYXWVKKK-UHFFFAOYSA-N 0 0 220.272 0.674 10 0 BCAERN NNC(=S)N[C@H]1COc2ccccc21 ZINC000070069070 361397576 /nfs/dbraw/zinc/39/75/76/361397576.db2.gz KIGZMYVYGLXXCL-ZETCQYMHSA-N 0 0 209.274 0.458 10 0 BCAERN COCCCOCC(=O)N1[C@H](C)COC[C@H]1C ZINC000180995884 366779280 /nfs/dbraw/zinc/77/92/80/366779280.db2.gz IKCPHHAGVBFMBQ-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN Cc1nc(S(=O)(=O)N2C[C@@H]3C[C@@H]3C2)c[nH]1 ZINC000380386242 361465522 /nfs/dbraw/zinc/46/55/22/361465522.db2.gz RWABJFQXNXKMIS-OCAPTIKFSA-N 0 0 227.289 0.359 10 0 BCAERN CC[C@H]1CN(S(=O)(=O)C(C)C)CCO1 ZINC000070227908 361487308 /nfs/dbraw/zinc/48/73/08/361487308.db2.gz PFSZOYHKJLTHOL-VIFPVBQESA-N 0 0 221.322 0.835 10 0 BCAERN O=C(N1CCSC[C@H]1CO)C(F)(F)F ZINC000306640132 361593088 /nfs/dbraw/zinc/59/30/88/361593088.db2.gz OYJKBCYZYCEMFY-RXMQYKEDSA-N 0 0 229.223 0.485 10 0 BCAERN NC1=[NH+]C[C@@H](c2ccccc2)[C@@H]1C(=O)[O-] ZINC000075604459 181339061 /nfs/dbraw/zinc/33/90/61/181339061.db2.gz KULHWFWYIALEOM-IUCAKERBSA-N 0 0 204.229 0.842 10 0 BCAERN Nc1nn2c(nc(C(F)F)cc2=O)s1 ZINC000070601866 361586635 /nfs/dbraw/zinc/58/66/35/361586635.db2.gz KEKUQXXQAWXPED-UHFFFAOYSA-N 0 0 218.188 0.671 10 0 BCAERN CCC[C@H]1NCCS(=O)(=O)[C@H]1CC ZINC000070627615 361680971 /nfs/dbraw/zinc/68/09/71/361680971.db2.gz IUBJLNISJJZQPY-BDAKNGLRSA-N 0 0 205.323 0.952 10 0 BCAERN NCC(=O)NC(=O)OCc1ccccc1 ZINC000071624996 181350709 /nfs/dbraw/zinc/35/07/09/181350709.db2.gz KFJNPNBVCUNMBU-UHFFFAOYSA-N 0 0 208.217 0.398 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@@H](CO)C1)C(C)(F)F ZINC000328275985 363872975 /nfs/dbraw/zinc/87/29/75/363872975.db2.gz QUQLSDPJPZUIDR-JGVFFNPUSA-N 0 0 237.246 0.497 10 0 BCAERN CCCc1nccn1CC[C@H]([NH3+])C(=O)[O-] ZINC000069964621 541307819 /nfs/dbraw/zinc/30/78/19/541307819.db2.gz WJLDSRULDARRIA-QMMMGPOBSA-N 0 0 211.265 0.638 10 0 BCAERN CCCc1nccn1C[C@@](C)([NH3+])C(=O)[O-] ZINC000069964559 541308010 /nfs/dbraw/zinc/30/80/10/541308010.db2.gz PBOYUGATPSFWEZ-SNVBAGLBSA-N 0 0 211.265 0.638 10 0 BCAERN CCCNC(=O)[C@@H](C)n1nc(N)cc1C ZINC000300884586 541309756 /nfs/dbraw/zinc/30/97/56/541309756.db2.gz NKXKRHLELFETJM-MRVPVSSYSA-N 0 0 210.281 0.861 10 0 BCAERN COC(OC)[C@@H]1CCNc2c(N)cnn21 ZINC000234576811 541311464 /nfs/dbraw/zinc/31/14/64/541311464.db2.gz XRXJGFINBJEMDZ-ZETCQYMHSA-N 0 0 212.253 0.441 10 0 BCAERN NS(=O)(=O)[C@H]1CCO[C@@H](C(F)(F)F)C1 ZINC000306365955 541313018 /nfs/dbraw/zinc/31/30/18/541313018.db2.gz JLQLEHXENFYBPL-CRCLSJGQSA-N 0 0 233.211 0.385 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCOC[C@H]2OC ZINC000306387093 541313182 /nfs/dbraw/zinc/31/31/82/541313182.db2.gz CNPGQUWDZVLWBA-JEZHCXPESA-N 0 0 216.233 0.122 10 0 BCAERN CN1CCO[C@@H](C(=O)Cc2ccoc2)C1 ZINC000130666903 363934422 /nfs/dbraw/zinc/93/44/22/363934422.db2.gz MTRBKYYFXQIKMH-LLVKDONJSA-N 0 0 209.245 0.722 10 0 BCAERN O=C1CNCCN1c1ccn2ccnc2c1 ZINC000204334590 363985692 /nfs/dbraw/zinc/98/56/92/363985692.db2.gz CUJQGQHNJALXHG-UHFFFAOYSA-N 0 0 216.244 0.271 10 0 BCAERN Cc1conc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000630354715 364076628 /nfs/dbraw/zinc/07/66/28/364076628.db2.gz DAYCFTBYUAIRHP-HTQZYQBOSA-N 0 0 237.259 0.380 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000037046883 181355791 /nfs/dbraw/zinc/35/57/91/181355791.db2.gz WMIIMQRGLJJNTQ-UHFFFAOYSA-N 0 0 228.635 0.935 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1CSC1 ZINC000630391770 364098525 /nfs/dbraw/zinc/09/85/25/364098525.db2.gz DIBFNCZAMLNZMR-SVRRBLITSA-N 0 0 228.317 0.133 10 0 BCAERN CCN[C@H](C(=O)OC)[C@@H]1COC(C)(C)O1 ZINC000725262367 541335524 /nfs/dbraw/zinc/33/55/24/541335524.db2.gz XWZGWDXGVNZDCL-YUMQZZPRSA-N 0 0 217.265 0.289 10 0 BCAERN COc1ccc(S(=O)(=O)N(C)C)cc1O ZINC000725269756 541339073 /nfs/dbraw/zinc/33/90/73/541339073.db2.gz CZPORZFLNCJNPW-UHFFFAOYSA-N 0 0 231.273 0.651 10 0 BCAERN CC(C)c1nc(=NCCOCCC[NH3+])s[n-]1 ZINC000630538296 364233086 /nfs/dbraw/zinc/23/30/86/364233086.db2.gz XQIUPYQOQSHSTO-UHFFFAOYSA-N 0 0 244.364 0.861 10 0 BCAERN CO[C@H](C)c1nsc(=N[C@@H]2CC[NH2+][C@H]2C)[n-]1 ZINC000630543344 364239093 /nfs/dbraw/zinc/23/90/93/364239093.db2.gz BJFDZTULVCZOJA-XLPZGREQSA-N 0 0 242.348 0.830 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H](C)[NH2+]CC)C(=O)[O-] ZINC000630571056 364266277 /nfs/dbraw/zinc/26/62/77/364266277.db2.gz IAVBCXTULVKFMF-RKDXNWHRSA-N 0 0 230.308 0.744 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCc1ccc(C(N)=O)cc1 ZINC000170805717 364282849 /nfs/dbraw/zinc/28/28/49/364282849.db2.gz OZYLCNMQOGWJDL-GZMMTYOYSA-N 0 0 247.298 0.993 10 0 BCAERN O=C(c1cccc(F)c1)[C@@H]1COCCN1 ZINC000214949955 364472973 /nfs/dbraw/zinc/47/29/73/364472973.db2.gz WXYJVECRNDPTHK-JTQLQIEISA-N 0 0 209.220 0.997 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1ncccn1 ZINC000139686209 364518623 /nfs/dbraw/zinc/51/86/23/364518623.db2.gz IQMRYKMUVGNCPI-VIFPVBQESA-N 0 0 241.316 0.963 10 0 BCAERN O=c1ccnc(S[C@H]2CCC[C@H]2O)[nH]1 ZINC000037696956 364531200 /nfs/dbraw/zinc/53/12/00/364531200.db2.gz BMKARZDDFVPPLO-RQJHMYQMSA-N 0 0 212.274 0.775 10 0 BCAERN Cn1cc(CCCn2cc(N)cn2)cn1 ZINC000313965722 541366575 /nfs/dbraw/zinc/36/65/75/541366575.db2.gz JMLFJZAPNOALNZ-UHFFFAOYSA-N 0 0 205.265 0.832 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)C1CSC1 ZINC000630764680 364542566 /nfs/dbraw/zinc/54/25/66/364542566.db2.gz ZHWLFXNXTBJPMJ-DTWKUNHWSA-N 0 0 215.318 0.769 10 0 BCAERN CCC(=O)N[C@H](CO)[C@H](O)c1ccc(N)cc1 ZINC000066142203 364596655 /nfs/dbraw/zinc/59/66/55/364596655.db2.gz XOGVPDDNCOIVNA-ZYHUDNBSSA-N 0 0 238.287 0.189 10 0 BCAERN CC(C)(C)NS(=O)(=O)c1cn[nH]c1 ZINC000037744516 364573425 /nfs/dbraw/zinc/57/34/25/364573425.db2.gz SVBZGXVFFBCJNV-UHFFFAOYSA-N 0 0 203.267 0.487 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000040472878 181369128 /nfs/dbraw/zinc/36/91/28/181369128.db2.gz SYJHXUGEEHJVST-UHFFFAOYSA-N 0 0 208.217 0.672 10 0 BCAERN [NH3+]CCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000040470005 181368612 /nfs/dbraw/zinc/36/86/12/181368612.db2.gz TWEJJINTPUFZJR-UHFFFAOYSA-N 0 0 208.217 0.672 10 0 BCAERN C[C@H]1C(=O)NCCN1[C@H]1CCCC(=O)C1 ZINC000252657575 364731810 /nfs/dbraw/zinc/73/18/10/364731810.db2.gz AFIBIRHHHBSBFA-IUCAKERBSA-N 0 0 210.277 0.318 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cccc(=O)[nH]1 ZINC000236543960 541393551 /nfs/dbraw/zinc/39/35/51/541393551.db2.gz KPEUTNYQQJJQKV-IUCAKERBSA-N 0 0 236.271 0.408 10 0 BCAERN CCn1cc([C@@]2(C)O[C@]2(C)C(=O)OC)nn1 ZINC000669384210 541437354 /nfs/dbraw/zinc/43/73/54/541437354.db2.gz QEGZDSGQHSDPAQ-NXEZZACHSA-N 0 0 225.248 0.475 10 0 BCAERN COC(=O)[C@@H]1O[C@]12COC[C@H]2CC(C)C ZINC000669384236 541437364 /nfs/dbraw/zinc/43/73/64/541437364.db2.gz QNSXMOBCRSOZRJ-YWVKMMECSA-N 0 0 214.261 0.990 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCCS(=O)(=O)CC2 ZINC000669384002 541437918 /nfs/dbraw/zinc/43/79/18/541437918.db2.gz MGVPUCVXPXARID-WPRPVWTQSA-N 0 0 248.300 0.286 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CC[C@H]2OC ZINC000669384308 541437990 /nfs/dbraw/zinc/43/79/90/541437990.db2.gz SJCBWEXKEBLGOY-QNSHHTMESA-N 0 0 200.234 0.886 10 0 BCAERN [NH3+]CCN1CC[C@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000100279425 181392903 /nfs/dbraw/zinc/39/29/03/181392903.db2.gz KVCXYGBPGIJEME-ONGXEEELSA-N 0 0 212.293 0.522 10 0 BCAERN COc1ccc(N2CCNCC2=O)nc1 ZINC000116588188 370807790 /nfs/dbraw/zinc/80/77/90/370807790.db2.gz YXWVLYDJVRBISM-UHFFFAOYSA-N 0 0 207.233 0.026 10 0 BCAERN CC[C@H](C)C(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000174326924 365481052 /nfs/dbraw/zinc/48/10/52/365481052.db2.gz CUAKAJVTOKPHFL-QJPTWQEYSA-N 0 0 242.363 0.946 10 0 BCAERN C[C@@H]1CN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)C[C@@H](C)O1 ZINC000675060713 541463810 /nfs/dbraw/zinc/46/38/10/541463810.db2.gz MRNIUSOGCHSBDX-DBIOUOCHSA-N 0 0 242.319 0.158 10 0 BCAERN O[C@@H]1CC[NH2+]C[C@H]1NCc1ccccc1 ZINC000675060629 541464197 /nfs/dbraw/zinc/46/41/97/541464197.db2.gz JXPVIKVXPQNYKM-VXGBXAGGSA-N 0 0 206.289 0.499 10 0 BCAERN CC(C)Cc1cnc2n(c1=O)[C@@H](O)CN2 ZINC000675063078 541464590 /nfs/dbraw/zinc/46/45/90/541464590.db2.gz YGHMPLABCDBBJX-QMMMGPOBSA-N 0 0 209.249 0.358 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCC2(CCCC2)O1 ZINC000229344554 541496137 /nfs/dbraw/zinc/49/61/37/541496137.db2.gz GZPLINXGJQXHCS-QMMMGPOBSA-N 0 0 219.306 0.767 10 0 BCAERN O=S1(=O)CC[C@@H](COc2ccccc2)N1 ZINC000137378381 541491758 /nfs/dbraw/zinc/49/17/58/541491758.db2.gz PWNOTOHJYUPKNK-VIFPVBQESA-N 0 0 227.285 0.757 10 0 BCAERN O=C([O-])C1([C@@]2(O)CCC[NH2+]C2)CCCC1 ZINC000685947569 541496979 /nfs/dbraw/zinc/49/69/79/541496979.db2.gz PKRVTMJBDJUWPJ-LLVKDONJSA-N 0 0 213.277 0.746 10 0 BCAERN Nc1cn(COCc2ccccc2)c(=O)[nH]c1=O ZINC000230079200 541500560 /nfs/dbraw/zinc/50/05/60/541500560.db2.gz WTUCKRJTUDJOMR-UHFFFAOYSA-N 0 0 247.254 0.293 10 0 BCAERN CC(C)[C@H]1CCNc2nc(C(N)=O)nn21 ZINC000232743181 541507131 /nfs/dbraw/zinc/50/71/31/541507131.db2.gz WJBAWFZHEOCSLN-ZCFIWIBFSA-N 0 0 209.253 0.390 10 0 BCAERN C[C@H]1CC[C@H](Cn2cc(N)ccc2=O)O1 ZINC000232000453 541503741 /nfs/dbraw/zinc/50/37/41/541503741.db2.gz KMESIAHNQJXDIF-WCBMZHEXSA-N 0 0 208.261 0.998 10 0 BCAERN CCOC(=O)[C@@H]1CNc2c(N)cnn2C1 ZINC000233989622 541510319 /nfs/dbraw/zinc/51/03/19/541510319.db2.gz JVCLGBHZYCBWFC-ZCFIWIBFSA-N 0 0 210.237 0.070 10 0 BCAERN CC[C@H]1[C@@H](C)CNc2cc(C(N)=O)nn21 ZINC000234078605 541511050 /nfs/dbraw/zinc/51/10/50/541511050.db2.gz XYVWQASVIMALRT-XPUUQOCRSA-N 0 0 208.265 0.995 10 0 BCAERN CC[C@]([NH3+])(CCCn1cccn1)C(=O)[O-] ZINC000234174113 541511605 /nfs/dbraw/zinc/51/16/05/541511605.db2.gz WRYVLOAZOIQFLP-JTQLQIEISA-N 0 0 211.265 0.855 10 0 BCAERN CCn1cc([C@@H]2CCNc3ncnn32)cn1 ZINC000234233620 541512037 /nfs/dbraw/zinc/51/20/37/541512037.db2.gz KPHMYJQSMJMBFW-VIFPVBQESA-N 0 0 218.264 0.900 10 0 BCAERN CCOC(=O)[C@H]1CNc2ncnn2[C@@H]1C ZINC000233693665 541509651 /nfs/dbraw/zinc/50/96/51/541509651.db2.gz LTTOZYHDLQEMMD-RQJHMYQMSA-N 0 0 210.237 0.444 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@H]2COCCN2)C[C@H](C)O1 ZINC000580776559 367163164 /nfs/dbraw/zinc/16/31/64/367163164.db2.gz WKJLOLIQWMEXQY-LMLFDSFASA-N 0 0 242.319 0.047 10 0 BCAERN C[C@@H]1CC(NC(=O)[C@H]2COCCN2)C[C@@H](C)O1 ZINC000580776557 367163980 /nfs/dbraw/zinc/16/39/80/367163980.db2.gz WKJLOLIQWMEXQY-FXPVBKGRSA-N 0 0 242.319 0.047 10 0 BCAERN CCC[C@H](NC(=O)C1CC(C)C1)C(N)=O ZINC000581088226 367260874 /nfs/dbraw/zinc/26/08/74/367260874.db2.gz SHELBFNYPIOPAX-HACHORDNSA-N 0 0 212.293 0.803 10 0 BCAERN CO[C@]1(C(=O)NCC(C)(F)F)CCOC1 ZINC000581210046 367295457 /nfs/dbraw/zinc/29/54/57/367295457.db2.gz TYPJSNKNVDCJFI-SECBINFHSA-N 0 0 223.219 0.563 10 0 BCAERN CO[C@H](C)c1nc(=N[C@@H](C)[C@H](C)[NH3+])s[n-]1 ZINC000381729734 367451402 /nfs/dbraw/zinc/45/14/02/367451402.db2.gz KUNLIXQFVIKBLA-LYFYHCNISA-N 0 0 230.337 0.815 10 0 BCAERN CON(C)C(=O)CCP(=O)(OC)OC ZINC000382699689 367552994 /nfs/dbraw/zinc/55/29/94/367552994.db2.gz CBFNUFKBRIVNLN-UHFFFAOYSA-N 0 0 225.181 0.882 10 0 BCAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CCN2CCC[C@H]2C1 ZINC000252694134 367622924 /nfs/dbraw/zinc/62/29/24/367622924.db2.gz WGCOQVWCPHRDKP-WDEREUQCSA-N 0 0 224.304 0.630 10 0 BCAERN Cc1nc(=N[C@@H](CC[NH3+])C(F)F)s[n-]1 ZINC000383516253 367631799 /nfs/dbraw/zinc/63/17/99/367631799.db2.gz UBWRWVGKNMOGHJ-YFKPBYRVSA-N 0 0 222.264 0.663 10 0 BCAERN N[C@]1(C(F)(F)F)CCCS(=O)(=O)C1 ZINC000068941131 370863317 /nfs/dbraw/zinc/86/33/17/370863317.db2.gz MZIGAQQWBVHZIZ-RXMQYKEDSA-N 0 0 217.212 0.455 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@H](O)[C@H]2C)CO1 ZINC000384770704 367730200 /nfs/dbraw/zinc/73/02/00/367730200.db2.gz BSNUGOTUELERDV-ZNSHCXBVSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)[C@H]1CCCO1 ZINC000384952168 367763954 /nfs/dbraw/zinc/76/39/54/367763954.db2.gz GHYBQSIRSQWVTK-IVZWLZJFSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1[C@H](O)CCCN1C(=O)[C@@]1(C)CCCO1 ZINC000384974836 367768848 /nfs/dbraw/zinc/76/88/48/367768848.db2.gz IWHWTZRHALZLFQ-CKYFFXLPSA-N 0 0 227.304 0.927 10 0 BCAERN CC[C@@H]1CC[C@H](NS(N)(=O)=O)[C@H]1C ZINC000252743210 367906399 /nfs/dbraw/zinc/90/63/99/367906399.db2.gz OZNSJAIVWJRKSR-RNJXMRFFSA-N 0 0 206.311 0.604 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1CS(N)(=O)=O ZINC000252788017 368060872 /nfs/dbraw/zinc/06/08/72/368060872.db2.gz WUGCIIOOGWFYEO-HSNKUXOKSA-N 0 0 207.295 0.334 10 0 BCAERN O[C@@H]1CC[C@@H]2CN(c3ncns3)C[C@H]12 ZINC000252894670 368164277 /nfs/dbraw/zinc/16/42/77/368164277.db2.gz ZJSRHDSTYDATBR-GJMOJQLCSA-N 0 0 211.290 0.745 10 0 BCAERN C[C@@H](CN(C)C(=O)[C@@H](N)CC(N)=O)C(C)(C)C ZINC000399539155 368174658 /nfs/dbraw/zinc/17/46/58/368174658.db2.gz VXRRUWMHFBUFCZ-IUCAKERBSA-N 0 0 243.351 0.330 10 0 BCAERN C[C@H](CN(C)C(=O)[C@@H](N)CC(N)=O)C(C)(C)C ZINC000399539149 368175120 /nfs/dbraw/zinc/17/51/20/368175120.db2.gz VXRRUWMHFBUFCZ-BDAKNGLRSA-N 0 0 243.351 0.330 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000041893602 368294937 /nfs/dbraw/zinc/29/49/37/368294937.db2.gz QNZHIEARLALYNT-IUCAKERBSA-N 0 0 233.333 0.582 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CCCCC[C@H]1O ZINC000130778174 368302263 /nfs/dbraw/zinc/30/22/63/368302263.db2.gz YDTUZMCRVLOWCX-VHSXEESVSA-N 0 0 213.277 0.775 10 0 BCAERN CCOC(=O)COCCOCC(=O)OCC ZINC000038764844 368328075 /nfs/dbraw/zinc/32/80/75/368328075.db2.gz LQYMDUFDFJZERL-UHFFFAOYSA-N 0 0 234.248 0.146 10 0 BCAERN CCCN1C(=O)[C@H]2NC=N[C@H]2N(CCC)C1=O ZINC000105431741 368340123 /nfs/dbraw/zinc/34/01/23/368340123.db2.gz LCRRMBMUBNOQKQ-IUCAKERBSA-N 0 0 238.291 0.397 10 0 BCAERN CC(=O)c1ccc2c(c1)NC(=O)CS2(=O)=O ZINC000211815343 368360609 /nfs/dbraw/zinc/36/06/09/368360609.db2.gz NUBKZDIIPHAPEF-UHFFFAOYSA-N 0 0 239.252 0.615 10 0 BCAERN C[C@@]1(CCc2ccc(O)cc2)NC(=O)N(N)C1=O ZINC000222611082 368363020 /nfs/dbraw/zinc/36/30/20/368363020.db2.gz BAUKLNXPPQQNSV-LBPRGKRZSA-N 0 0 249.270 0.509 10 0 BCAERN C[C@]1(O)CCC[N@@H+]([C@@H]2CC[C@H]2C(=O)[O-])C1 ZINC000253080822 368473827 /nfs/dbraw/zinc/47/38/27/368473827.db2.gz VUNROUMKVXBXND-KKZNHRDASA-N 0 0 213.277 0.696 10 0 BCAERN O=C(NCc1ccccc1F)[C@@H]1CNC(=O)C1 ZINC000110343860 368746897 /nfs/dbraw/zinc/74/68/97/368746897.db2.gz FKESJEUMQBLOSS-VIFPVBQESA-N 0 0 236.246 0.578 10 0 BCAERN O=C(CC1CCCC1)N[C@@H]1CCCNC1=O ZINC000069331442 368751059 /nfs/dbraw/zinc/75/10/59/368751059.db2.gz MCENJLNNHDLHDH-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN CC(C)(C)OC(=O)N[C@@](C)([NH3+])C(=O)[O-] ZINC000115234866 368980913 /nfs/dbraw/zinc/98/09/13/368980913.db2.gz MQQPIYCLBWONEV-MRVPVSSYSA-N 0 0 204.226 0.271 10 0 BCAERN O=C(ON1C(=O)CCC1=O)[C@@H]1CCCOC1 ZINC000114747529 368950248 /nfs/dbraw/zinc/95/02/48/368950248.db2.gz JPSJBVNIHGQGNR-SSDOTTSWSA-N 0 0 227.216 0.020 10 0 BCAERN O[C@H]1OC[C@@H]2O[C@@H](c3ccccc3)O[C@H]1[C@H]2O ZINC000106403246 369115879 /nfs/dbraw/zinc/11/58/79/369115879.db2.gz DXUSHRSYTIBESD-UHFZAUJKSA-N 0 0 238.239 0.179 10 0 BCAERN CC(C)(C)OCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000618337202 369123721 /nfs/dbraw/zinc/12/37/21/369123721.db2.gz KRHLUWUCGMWRFV-SECBINFHSA-N 0 0 242.319 0.444 10 0 BCAERN CN1C[C@H](CNC(=O)c2ccccc2O)CC1=O ZINC000619007105 369256275 /nfs/dbraw/zinc/25/62/75/369256275.db2.gz IWYXFFLZPUHOKG-VIFPVBQESA-N 0 0 248.282 0.600 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1CC1(C)C)N1CCOCC1 ZINC000156983508 326251599 /nfs/dbraw/zinc/25/15/99/326251599.db2.gz HMUYPYLQWDIBLT-WDEREUQCSA-N 0 0 240.347 0.869 10 0 BCAERN CC1(C(=O)N2CC[C@H]3OCC[NH2+][C@@H]3C2)CC1 ZINC000404063198 369419194 /nfs/dbraw/zinc/41/91/94/369419194.db2.gz MZCFJWCOUSNZER-NXEZZACHSA-N 0 0 224.304 0.376 10 0 BCAERN C[C@H](CNc1nccc(N)n1)[S@@](C)=O ZINC000161672404 370960701 /nfs/dbraw/zinc/96/07/01/370960701.db2.gz XVZZBVCYROLHFC-RCNPXXIZSA-N 0 0 214.294 0.238 10 0 BCAERN CO[C@@H](C)CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000567825208 326264640 /nfs/dbraw/zinc/26/46/40/326264640.db2.gz BIIYCEVGSORUKE-NKWVEPMBSA-N 0 0 222.235 0.135 10 0 BCAERN CCC(O)(CC)CN1CCO[C@H](C(=O)OC)C1 ZINC000165479451 203384706 /nfs/dbraw/zinc/38/47/06/203384706.db2.gz JCXYJADDRCRCKU-JTQLQIEISA-N 0 0 245.319 0.411 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCO[C@H](CO)C1 ZINC000250833646 369604729 /nfs/dbraw/zinc/60/47/29/369604729.db2.gz KCECPSNYMGRXIW-VLEAKVRGSA-N 0 0 225.288 0.252 10 0 BCAERN Cc1c(C(=O)N[C@H]2CCC[C@H](O)C2)cnn1C ZINC000620195915 369762717 /nfs/dbraw/zinc/76/27/17/369762717.db2.gz ZGOPTZSVMBEBBN-UWVGGRQHSA-N 0 0 237.303 0.762 10 0 BCAERN O=C(CCn1cccn1)N[C@@H]1CCC[C@H](O)C1 ZINC000620229019 369778873 /nfs/dbraw/zinc/77/88/73/369778873.db2.gz MVECQJCTWVSGBK-MNOVXSKESA-N 0 0 237.303 0.693 10 0 BCAERN CONS(=O)(=O)c1cccc(N)c1 ZINC000205140218 369790991 /nfs/dbraw/zinc/79/09/91/369790991.db2.gz MAYFATCQCFUOAT-UHFFFAOYSA-N 0 0 202.235 0.109 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](C)[C@@](C)(CO)C1 ZINC000620469481 369893513 /nfs/dbraw/zinc/89/35/13/369893513.db2.gz KQEMFZHRDUWJPR-MPPDQPJWSA-N 0 0 241.331 0.888 10 0 BCAERN CC(=O)N[C@@H](C(=O)NC1CC(CO)C1)C(C)C ZINC000620889371 370045297 /nfs/dbraw/zinc/04/52/97/370045297.db2.gz SDYQKCOJNOIOSX-VQXHTEKXSA-N 0 0 242.319 0.034 10 0 BCAERN CCCCC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000074862881 370048170 /nfs/dbraw/zinc/04/81/70/370048170.db2.gz LXZZTSXIBBXFNO-VIFPVBQESA-N 0 0 212.293 0.771 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1C[C@@H]1C1CC1 ZINC000620881345 370036234 /nfs/dbraw/zinc/03/62/34/370036234.db2.gz KTFOBYKYUBWWOD-DSSLXXJUSA-N 0 0 209.289 0.920 10 0 BCAERN CC[C@](C)(OC)C(=O)NC1CC(CO)C1 ZINC000620881168 370036605 /nfs/dbraw/zinc/03/66/05/370036605.db2.gz HJUDSDPDWVRXEI-AMUVOQDHSA-N 0 0 215.293 0.689 10 0 BCAERN COC[C@@H](C)CC(=O)NC1CC(CO)C1 ZINC000620884149 370041555 /nfs/dbraw/zinc/04/15/55/370041555.db2.gz ZQDREWSTZAEZPP-IDKOKCKLSA-N 0 0 215.293 0.546 10 0 BCAERN CCCS(=O)(=O)N1CCn2c(C)nnc2C1 ZINC000074815928 370041913 /nfs/dbraw/zinc/04/19/13/370041913.db2.gz FFHPSLZZEDWRIH-UHFFFAOYSA-N 0 0 244.320 0.142 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)[nH]n1 ZINC000620885495 370042731 /nfs/dbraw/zinc/04/27/31/370042731.db2.gz OSFFXBADJVLKLM-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN CCCOCC(=O)NC1CC(CO)C1 ZINC000620885496 370042804 /nfs/dbraw/zinc/04/28/04/370042804.db2.gz OSOXNEOHVPCIIV-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN CN1C[C@@H](CNC(=O)c2ccccn2)CC1=O ZINC000074900562 370056669 /nfs/dbraw/zinc/05/66/69/370056669.db2.gz MHUPCZYNPBQGNG-SECBINFHSA-N 0 0 233.271 0.290 10 0 BCAERN CC(C)n1nnnc1CN[C@@H]1C[C@@H](O)C1(C)C ZINC000568176229 326320547 /nfs/dbraw/zinc/32/05/47/326320547.db2.gz UPMAZIQWAMJGLO-RKDXNWHRSA-N 0 0 239.323 0.503 10 0 BCAERN CN1C[C@H](CNC(=O)C2CCC2)CC1=O ZINC000074863141 370049526 /nfs/dbraw/zinc/04/95/26/370049526.db2.gz JYIULGIYVNYICF-QMMMGPOBSA-N 0 0 210.277 0.381 10 0 BCAERN CN1C[C@H](CNC(=O)c2cccs2)CC1=O ZINC000074862911 370049775 /nfs/dbraw/zinc/04/97/75/370049775.db2.gz KBMHOGXBITYOSL-QMMMGPOBSA-N 0 0 238.312 0.956 10 0 BCAERN Cn1ccc(C[C@H](O)c2csnn2)n1 ZINC000161532481 370134238 /nfs/dbraw/zinc/13/42/38/370134238.db2.gz GCQRQHRTRAEXCN-QMMMGPOBSA-N 0 0 210.262 0.548 10 0 BCAERN CCCC[C@H](NC(N)=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000075506584 370139369 /nfs/dbraw/zinc/13/93/69/370139369.db2.gz YQBZCNPPOKFEJO-XHNCKOQMSA-N 0 0 227.308 0.738 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cnc2sccn2c1=O ZINC000075523445 370141680 /nfs/dbraw/zinc/14/16/80/370141680.db2.gz PKYADWBPCQOEGY-POYBYMJQSA-N 0 0 249.295 0.894 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cnc2sccn2c1=O ZINC000075523441 370141756 /nfs/dbraw/zinc/14/17/56/370141756.db2.gz PKYADWBPCQOEGY-XPUUQOCRSA-N 0 0 249.295 0.894 10 0 BCAERN OC[C@H]1CCCN1c1nccc2nccnc21 ZINC000621257046 370189600 /nfs/dbraw/zinc/18/96/00/370189600.db2.gz DTXKKQNEWIBBCX-SECBINFHSA-N 0 0 230.271 0.986 10 0 BCAERN CO[C@@H]1CN(Cc2noc(CN)n2)CC[C@H]1C ZINC000310031911 370291574 /nfs/dbraw/zinc/29/15/74/370291574.db2.gz PTWZGFCOIQMJCL-RKDXNWHRSA-N 0 0 240.307 0.385 10 0 BCAERN Cc1nnc(NCC2CC(O)C2)nc1C ZINC000158955977 326346617 /nfs/dbraw/zinc/34/66/17/326346617.db2.gz LISIYHWCRNKNQE-UHFFFAOYSA-N 0 0 208.265 0.671 10 0 BCAERN O=c1[nH]c2nc(Cl)cc(Cl)c2[nH]c1=O ZINC000077862050 370483329 /nfs/dbraw/zinc/48/33/29/370483329.db2.gz YQDFFLVYCJIAAA-UHFFFAOYSA-N 0 0 232.026 0.918 10 0 BCAERN COCC(=O)N1C[C@@H]2CCC[C@]2(COC)C1 ZINC000247815665 259545604 /nfs/dbraw/zinc/54/56/04/259545604.db2.gz FXQJONCAAXRRTM-CMPLNLGQSA-N 0 0 227.304 0.908 10 0 BCAERN CC(C)c1cccnc1S(N)(=O)=O ZINC000114135916 370546546 /nfs/dbraw/zinc/54/65/46/370546546.db2.gz JRUFWBQJCFTNOK-UHFFFAOYSA-N 0 0 200.263 0.852 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)CCOC)C1 ZINC000066076467 370550031 /nfs/dbraw/zinc/55/00/31/370550031.db2.gz OANRMKZZQNYMNG-SNVBAGLBSA-N 0 0 214.309 0.623 10 0 BCAERN Cc1cc(CN2CC[C@@H]3OCC[NH2+][C@H]3C2)ccn1 ZINC000621776062 370524760 /nfs/dbraw/zinc/52/47/60/370524760.db2.gz BAULMBQDEOAQCW-KBPBESRZSA-N 0 0 247.342 0.953 10 0 BCAERN CCc1nc(-c2ccncn2)cc(=O)[nH]1 ZINC000115301025 370644230 /nfs/dbraw/zinc/64/42/30/370644230.db2.gz AAPWPODZBJDLRI-UHFFFAOYSA-N 0 0 202.217 0.789 10 0 BCAERN CCCCN(CC)C(=O)[C@@H]1CNC(=O)C1 ZINC000110348978 168794989 /nfs/dbraw/zinc/79/49/89/168794989.db2.gz XROFGNMNTDUHQR-VIFPVBQESA-N 0 0 212.293 0.771 10 0 BCAERN NN1CCN(CCc2ccccn2)CC1 ZINC000031892429 181510277 /nfs/dbraw/zinc/51/02/77/181510277.db2.gz REJPGKOFZHIVBT-UHFFFAOYSA-N 0 0 206.293 0.115 10 0 BCAERN NN1CCN(NC(=O)CCc2ccccc2)CC1 ZINC000098180648 181510528 /nfs/dbraw/zinc/51/05/28/181510528.db2.gz DXBPYXQPJTTYCA-UHFFFAOYSA-N 0 0 248.330 0.142 10 0 BCAERN NNS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000026513993 181517621 /nfs/dbraw/zinc/51/76/21/181517621.db2.gz HQVPQHINADBARO-UHFFFAOYSA-N 0 0 212.274 0.327 10 0 BCAERN NNc1ccc(S(N)(=O)=O)cc1Cl ZINC000013612956 181519753 /nfs/dbraw/zinc/51/97/53/181519753.db2.gz MIIRMBFCBFPOKU-UHFFFAOYSA-N 0 0 221.669 0.273 10 0 in-vivo BCAERN [NH3+][C@@H](CC(=O)c1cccc(F)c1)C(=O)[O-] ZINC000000019528 181540284 /nfs/dbraw/zinc/54/02/84/181540284.db2.gz VQEMEQQNXUSENW-QMMMGPOBSA-N 0 0 211.192 0.810 10 0 BCAERN CCN1C[C@H]2CN(C(=O)CC(C)C)C[C@H]2C1=O ZINC000248264787 259546626 /nfs/dbraw/zinc/54/66/26/259546626.db2.gz NWJZMZHDTJJERU-WDEREUQCSA-N 0 0 238.331 0.969 10 0 BCAERN NS(=O)(=O)[C@@H]1N=CC=C(F)[C@@H]1OC1CC1 ZINC000095734272 181528592 /nfs/dbraw/zinc/52/85/92/181528592.db2.gz AZUOFDOAXKTFLG-YUMQZZPRSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)[C@H]1C(F)=CN=C[C@H]1OC1CC1 ZINC000095734426 181529199 /nfs/dbraw/zinc/52/91/99/181529199.db2.gz NNVCBVNFAQODBM-SFYZADRCSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)c1ccc(OC2CC2)c(F)n1 ZINC000095724651 181532228 /nfs/dbraw/zinc/53/22/28/181532228.db2.gz NJAJGDFANAUXHX-UHFFFAOYSA-N 0 0 232.236 0.409 10 0 BCAERN N[C@@H](CC[C@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000095939032 181545381 /nfs/dbraw/zinc/54/53/81/181545381.db2.gz OFXDKSSZYVHWQA-IMJSIDKUSA-N 0 0 200.160 0.068 10 0 BCAERN [NH3+][C@@H](Cc1ccc(Cl)nc1)C(=O)[O-] ZINC000039120747 181553523 /nfs/dbraw/zinc/55/35/23/181553523.db2.gz UKRRFOGHAISFEZ-LURJTMIESA-N 0 0 200.625 0.689 10 0 BCAERN [NH3+][C@H](CCn1ncc2ccccc21)C(=O)[O-] ZINC000062537864 181616803 /nfs/dbraw/zinc/61/68/03/181616803.db2.gz JHCPCLVCWUSKPB-SECBINFHSA-N 0 0 219.244 0.838 10 0 BCAERN Nc1c(Cl)ncnc1OCCCO ZINC000062365125 181668031 /nfs/dbraw/zinc/66/80/31/181668031.db2.gz CYKFANDVKBHGRP-UHFFFAOYSA-N 0 0 203.629 0.473 10 0 BCAERN Nc1c[nH]c(C(=O)NC2CCOCC2)c1 ZINC000036863728 181673155 /nfs/dbraw/zinc/67/31/55/181673155.db2.gz DWAZFIBOANTUGX-UHFFFAOYSA-N 0 0 209.249 0.506 10 0 BCAERN CCN1CCO[C@H](CNc2nnc(C)s2)C1 ZINC000125616653 371363982 /nfs/dbraw/zinc/36/39/82/371363982.db2.gz VXPAHBXVHPXHHT-SECBINFHSA-N 0 0 242.348 0.979 10 0 BCAERN Nc1cc2c(cc1-n1cncn1)CCC(=O)N2 ZINC000035341511 181691082 /nfs/dbraw/zinc/69/10/82/181691082.db2.gz KMLMGCNRWUDUPG-UHFFFAOYSA-N 0 0 229.243 0.734 10 0 BCAERN Nc1ccc(-c2nnnn2C[C@H]2CCOC2)cc1 ZINC000061147822 181697897 /nfs/dbraw/zinc/69/78/97/181697897.db2.gz YSFNOBMWNVBDSE-SECBINFHSA-N 0 0 245.286 0.959 10 0 BCAERN Nc1ccc(=O)n(CCOC[C@@H]2CCCO2)c1 ZINC000037065658 181699006 /nfs/dbraw/zinc/69/90/06/181699006.db2.gz WCRLBTVXXKOTTL-NSHDSACASA-N 0 0 238.287 0.626 10 0 BCAERN Nc1ccc(C(=O)N2CCC[C@@H]2CO)cc1 ZINC000042433018 181700496 /nfs/dbraw/zinc/70/04/96/181700496.db2.gz YNHJUUBAMSDHQX-LLVKDONJSA-N 0 0 220.272 0.866 10 0 BCAERN Nc1ccc(C(=O)N(CCO)C2CC2)cc1 ZINC000036127523 181700535 /nfs/dbraw/zinc/70/05/35/181700535.db2.gz JBKPFFXRBDVAOA-UHFFFAOYSA-N 0 0 220.272 0.866 10 0 BCAERN Nc1ccc(Cl)c(Cn2cccnc2=O)n1 ZINC000061639203 181710191 /nfs/dbraw/zinc/71/01/91/181710191.db2.gz VBWKZIYLGSHREA-UHFFFAOYSA-N 0 0 236.662 0.922 10 0 BCAERN Nc1ccc(Cn2ccccc2=O)cn1 ZINC000050818454 181711220 /nfs/dbraw/zinc/71/12/20/181711220.db2.gz LYOCPFIRAHTQNH-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN Nc1cccc(C(=O)NC[C@H]2CCCOC2)n1 ZINC000051071792 181741283 /nfs/dbraw/zinc/74/12/83/181741283.db2.gz SDPLYEOJPJHJLB-SECBINFHSA-N 0 0 235.287 0.820 10 0 BCAERN Nc1ccc(S[C@H]2CCS(=O)(=O)C2)nc1 ZINC000036854760 181724644 /nfs/dbraw/zinc/72/46/44/181724644.db2.gz VVPMXYHJDLKYBI-QMMMGPOBSA-N 0 0 244.341 0.943 10 0 BCAERN Cc1cc(N2CC=CCN2)n2ncnc2n1 ZINC000624417067 371505032 /nfs/dbraw/zinc/50/50/32/371505032.db2.gz SECFUMFFPJKKDV-UHFFFAOYSA-N 0 0 216.248 0.314 10 0 BCAERN Nc1ccsc1C(=O)NCc1cn[nH]c1 ZINC000040335785 181766796 /nfs/dbraw/zinc/76/67/96/181766796.db2.gz VBDKGHJVMKCLCD-UHFFFAOYSA-N 0 0 222.273 0.983 10 0 BCAERN Nc1cnccc1SCCN1CCNC1=O ZINC000037190182 181770756 /nfs/dbraw/zinc/77/07/56/181770756.db2.gz RMCOAOLCLJEBPX-UHFFFAOYSA-N 0 0 238.316 0.781 10 0 BCAERN Cn1cnc2c1ncnc2N[C@@H]1CCCNC1=O ZINC000624504490 371522604 /nfs/dbraw/zinc/52/26/04/371522604.db2.gz RCSJBDTYFGABDD-SSDOTTSWSA-N 0 0 246.274 0.054 10 0 BCAERN Nc1ccccc1CC(=O)N1CC[C@@H](O)C1 ZINC000061707143 181753404 /nfs/dbraw/zinc/75/34/04/181753404.db2.gz VNDPTZPPQFTZPK-SNVBAGLBSA-N 0 0 220.272 0.405 10 0 BCAERN Nc1ccn(CC(=O)Nc2cnoc2)n1 ZINC000061685089 181760469 /nfs/dbraw/zinc/76/04/69/181760469.db2.gz ZCNLFBYPLCIPNM-UHFFFAOYSA-N 0 0 207.193 0.092 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)N1CCCCC1 ZINC000037471482 181774610 /nfs/dbraw/zinc/77/46/10/181774610.db2.gz OMVJXIRHPDPGPR-UHFFFAOYSA-N 0 0 230.293 0.167 10 0 BCAERN Nc1n[nH]cc1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000052012588 181774714 /nfs/dbraw/zinc/77/47/14/181774714.db2.gz XQVRGWXPFOXXDB-YUMQZZPRSA-N 0 0 224.264 0.025 10 0 BCAERN C[C@H]1CN(C2(CC(=O)[O-])C[NH2+]C2)C[C@H]1C ZINC000225744940 371572741 /nfs/dbraw/zinc/57/27/41/371572741.db2.gz VVEXVGZGSDEFTA-DTORHVGOSA-N 0 0 212.293 0.391 10 0 BCAERN C[C@H]1CCCCC[C@H]1NS(N)(=O)=O ZINC000161869776 371574188 /nfs/dbraw/zinc/57/41/88/371574188.db2.gz DDWUXMCQIUFVFE-JGVFFNPUSA-N 0 0 206.311 0.748 10 0 BCAERN Nc1nc(Br)cn2ncnc12 ZINC000035269728 181778677 /nfs/dbraw/zinc/77/86/77/181778677.db2.gz SXQWRYZJMIFGIT-UHFFFAOYSA-N 0 0 214.026 0.469 10 0 BCAERN Nc1nc(CC(=O)Nc2nncs2)cs1 ZINC000055271179 181781778 /nfs/dbraw/zinc/78/17/78/181781778.db2.gz LLRPKSDYDSRQFJ-UHFFFAOYSA-N 0 0 241.301 0.758 10 0 BCAERN Nc1n[nH]c(C(=O)N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000055169580 181780143 /nfs/dbraw/zinc/78/01/43/181780143.db2.gz BFLFOAFAMIHZKC-DTWKUNHWSA-N 0 0 243.270 0.673 10 0 BCAERN Cn1ncc(C(=O)CN)c1Br ZINC000215962468 371667501 /nfs/dbraw/zinc/66/75/01/371667501.db2.gz KXJNYRRZNJEMOX-UHFFFAOYSA-N 0 0 218.054 0.324 10 0 BCAERN CC(C)[C@H]1CN=C(N[C@H](C)C(N)=O)S1 ZINC000230001817 371632466 /nfs/dbraw/zinc/63/24/66/371632466.db2.gz BMSSMEVKADNZKD-RNFRBKRXSA-N 0 0 215.322 0.577 10 0 BCAERN CC(C)(O)[C@@H]1CCCN1C(=O)N1CCOCC1 ZINC000131801862 371679994 /nfs/dbraw/zinc/67/99/94/371679994.db2.gz SOBIBUNXEKQUHH-JTQLQIEISA-N 0 0 242.319 0.674 10 0 BCAERN CCN(c1cccc(F)c1)S(N)(=O)=O ZINC000162333003 371659906 /nfs/dbraw/zinc/65/99/06/371659906.db2.gz KEIAGVKPGDJDOZ-UHFFFAOYSA-N 0 0 218.253 0.856 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@@H]1CCO ZINC000216222963 371722928 /nfs/dbraw/zinc/72/29/28/371722928.db2.gz ICOKDCOTCPXTSN-SECBINFHSA-N 0 0 221.322 0.573 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CCCC[C@@H]1C ZINC000226700812 371726485 /nfs/dbraw/zinc/72/64/85/371726485.db2.gz OLJRUMHVGUOZBA-DTWKUNHWSA-N 0 0 221.322 0.571 10 0 BCAERN CC(=O)NCCNc1ncc(N)s1 ZINC000226729391 371730860 /nfs/dbraw/zinc/73/08/60/371730860.db2.gz CMIRLTFIQNQNGQ-UHFFFAOYSA-N 0 0 200.267 0.273 10 0 BCAERN O=C([O-])c1ncccc1N1CC[NH2+]CC1 ZINC000131981353 371730925 /nfs/dbraw/zinc/73/09/25/371730925.db2.gz ZLAOCFOZCHCBLT-UHFFFAOYSA-N 0 0 207.233 0.189 10 0 BCAERN COC(=O)C[C@@H]1NCc2ccccc2NC1=O ZINC000028956355 371684810 /nfs/dbraw/zinc/68/48/10/371684810.db2.gz KIOMUHRQSRNYAV-JTQLQIEISA-N 0 0 234.255 0.660 10 0 BCAERN C[C@@H]1CN([C@H](C[NH3+])C(=O)[O-])C[C@@H](C)S1 ZINC000226953105 371759358 /nfs/dbraw/zinc/75/93/58/371759358.db2.gz NIBDURHNIMANNR-BWZBUEFSSA-N 0 0 218.322 0.224 10 0 BCAERN COC1CC(C(=O)N2CCC[C@@H](O)[C@@H]2C)C1 ZINC000627609791 371776890 /nfs/dbraw/zinc/77/68/90/371776890.db2.gz AQMADECDJQMYNO-IDWGSYCQSA-N 0 0 227.304 0.783 10 0 BCAERN Nc1ncccc1S(=O)(=O)N1CCCCC1 ZINC000050649636 181802706 /nfs/dbraw/zinc/80/27/06/181802706.db2.gz BAJJCPUUZHQFRR-UHFFFAOYSA-N 0 0 241.316 0.838 10 0 BCAERN O[C@]1(CNc2ccnc(F)c2)CCOC1 ZINC000227184665 371796128 /nfs/dbraw/zinc/79/61/28/371796128.db2.gz SNMIOTPQCULZGU-JTQLQIEISA-N 0 0 212.224 0.784 10 0 BCAERN Nc1ncnc2c1ncn2C1CC(CO)C1 ZINC000000011594 181809937 /nfs/dbraw/zinc/80/99/37/181809937.db2.gz IFSFFLAFQQYWAX-UHFFFAOYSA-N 0 0 219.248 0.352 10 0 BCAERN Nc1nnc(-c2ccccc2F)c(N)n1 ZINC000145160479 181813570 /nfs/dbraw/zinc/81/35/70/181813570.db2.gz ZPIVYPMDCQJCME-UHFFFAOYSA-N 0 0 205.196 0.842 10 0 BCAERN C[C@@H](CO)NC(=O)[C@]1(C)CCCS1 ZINC000132532138 371852259 /nfs/dbraw/zinc/85/22/59/371852259.db2.gz OHJSAFCVEBZMTP-CBAPKCEASA-N 0 0 203.307 0.769 10 0 BCAERN CNc1cnc(C(=O)N[C@H]2CCO[C@@H]2C)cn1 ZINC000230113093 371853978 /nfs/dbraw/zinc/85/39/78/371853978.db2.gz ITQCOSBVRVJFRH-SFYZADRCSA-N 0 0 236.275 0.426 10 0 BCAERN C[C@H]1SCCN(S(=O)(=O)CCO)[C@@H]1C ZINC000132590505 371868152 /nfs/dbraw/zinc/86/81/52/371868152.db2.gz LNVBLBLMWQPCRR-HTQZYQBOSA-N 0 0 239.362 0.134 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)N2CCOCC2)C1 ZINC000163093727 371927253 /nfs/dbraw/zinc/92/72/53/371927253.db2.gz AGDBLTAKQVPKCQ-ZJUUUORDSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000228051610 371983232 /nfs/dbraw/zinc/98/32/32/371983232.db2.gz FHPIOAGYOCKQFE-UTINFBMNSA-N 0 0 213.277 0.552 10 0 BCAERN O[C@@H]1CC[C@@H]2CN(c3ncns3)C[C@@H]12 ZINC000228092021 371989849 /nfs/dbraw/zinc/98/98/49/371989849.db2.gz ZJSRHDSTYDATBR-BWZBUEFSSA-N 0 0 211.290 0.745 10 0 BCAERN O[C@H]1CON(Cc2cnc(Cl)s2)C1 ZINC000306188666 371997020 /nfs/dbraw/zinc/99/70/20/371997020.db2.gz OWTHLPCOUGSSBC-RXMQYKEDSA-N 0 0 220.681 0.905 10 0 BCAERN O=C1NC(=S)N[C@@]12CCCOCC2 ZINC000133321962 372021799 /nfs/dbraw/zinc/02/17/99/372021799.db2.gz CEENVEKNIDCZEN-MRVPVSSYSA-N 0 0 200.263 0.341 10 0 BCAERN Cc1ccncc1N(C)S(N)(=O)=O ZINC000306503635 372028013 /nfs/dbraw/zinc/02/80/13/372028013.db2.gz XAVPWQPHQNMHSJ-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN O=C([O-])C[C@@H]1CCC[N@H+]1[C@@H]1CCC[C@@H]1O ZINC000217942291 372032158 /nfs/dbraw/zinc/03/21/58/372032158.db2.gz RNUPDXSVLVNGMO-AEJSXWLSSA-N 0 0 213.277 0.839 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)C1CCS(=O)CC1 ZINC000306551496 372034458 /nfs/dbraw/zinc/03/44/58/372034458.db2.gz FPXIEIVJWSRGPC-JHTOROLMSA-N 0 0 219.306 0.302 10 0 BCAERN N=C1NC(=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000133389594 372036267 /nfs/dbraw/zinc/03/62/67/372036267.db2.gz POHQYCOTAJRDMR-SSDOTTSWSA-N 0 0 209.636 0.826 10 0 BCAERN C[C@@H](N[C@H]1CCC(=O)N(C)C1)C(F)F ZINC000228514869 372038590 /nfs/dbraw/zinc/03/85/90/372038590.db2.gz SMCBIDGJOOVAJF-RQJHMYQMSA-N 0 0 206.236 0.850 10 0 BCAERN C[C@@H](N[C@H]1CCC(=O)NC1=O)C(F)F ZINC000228515825 372039143 /nfs/dbraw/zinc/03/91/43/372039143.db2.gz XKZZLWYUKWACHG-UHNVWZDZSA-N 0 0 206.192 0.035 10 0 BCAERN CC(C)[C@@](C)(Nc1ncns1)C(N)=O ZINC000306940414 372080508 /nfs/dbraw/zinc/08/05/08/372080508.db2.gz PELUSLRSXBUZCG-MRVPVSSYSA-N 0 0 214.294 0.850 10 0 BCAERN O=C([O-])C[C@H](O)C[NH2+]Cc1ccccc1 ZINC000218344880 372096084 /nfs/dbraw/zinc/09/60/84/372096084.db2.gz GKTITUDGWSGVAX-JTQLQIEISA-N 0 0 209.245 0.612 10 0 BCAERN C[C@@H]1SCCS[C@H]1C(=O)c1nnn(C)n1 ZINC000307241883 372101848 /nfs/dbraw/zinc/10/18/48/372101848.db2.gz IXGKZFVLZITSAD-CAHLUQPWSA-N 0 0 244.345 0.630 10 0 BCAERN CO[C@@H]1COCC[C@H]1NC(=O)C(C)C ZINC000307260306 372104300 /nfs/dbraw/zinc/10/43/00/372104300.db2.gz SGZKBPSDHLOTHP-RKDXNWHRSA-N 0 0 201.266 0.563 10 0 BCAERN O=C1CN(C2(C(F)(F)F)CC2)C(=O)N1 ZINC000229669530 372179809 /nfs/dbraw/zinc/17/98/09/372179809.db2.gz DSQIMYOOIUZHHB-UHFFFAOYSA-N 0 0 208.139 0.633 10 0 BCAERN O=C1CNCN1C[C@H]1CSCCS1 ZINC000229666360 372179843 /nfs/dbraw/zinc/17/98/43/372179843.db2.gz TYWJOYZRXCZMOZ-ZETCQYMHSA-N 0 0 218.347 0.224 10 0 BCAERN CC(C)S(=O)(=O)N[C@@]1(C)CCCOC1 ZINC000232677532 372151425 /nfs/dbraw/zinc/15/14/25/372151425.db2.gz HJLVDAPJZCLAQZ-VIFPVBQESA-N 0 0 221.322 0.883 10 0 BCAERN CS(=O)(=O)Nc1cc(N)cc(F)c1 ZINC000229538161 372161913 /nfs/dbraw/zinc/16/19/13/372161913.db2.gz PCQJBHHZBAIMSK-UHFFFAOYSA-N 0 0 204.226 0.779 10 0 BCAERN Cn1cc(C(=O)N2CCCC(=O)C2)cn1 ZINC000133891260 372126813 /nfs/dbraw/zinc/12/68/13/372126813.db2.gz QGQBYGIDKZTJDP-UHFFFAOYSA-N 0 0 207.233 0.225 10 0 BCAERN Cc1ccc(S(=O)(=O)NN)c(F)c1 ZINC000404938843 372126960 /nfs/dbraw/zinc/12/69/60/372126960.db2.gz PHFXQODEOYSGSY-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN C[C@H]([C@@H]1CCOC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000229668742 372179544 /nfs/dbraw/zinc/17/95/44/372179544.db2.gz MDGGOOYOBUOPBA-OPRDCNLKSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H](CN1C(=S)N=NC1C)[S@](C)=O ZINC000229741922 372189662 /nfs/dbraw/zinc/18/96/62/372189662.db2.gz SXGNVNFLFIKLGS-QSGQRGAGSA-N 0 0 219.335 0.642 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCCN(C)C1 ZINC000134320989 372195552 /nfs/dbraw/zinc/19/55/52/372195552.db2.gz PAHOOXQFWYWDGM-SNVBAGLBSA-N 0 0 200.282 0.533 10 0 BCAERN CCOCCOCC(=O)N[C@@H]1C[C@@H]1C ZINC000171044983 372274264 /nfs/dbraw/zinc/27/42/64/372274264.db2.gz STFFJRCJMLCOHO-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN CC(C)[C@@H]1NCC(=O)N1CC(F)(F)F ZINC000140250098 372535439 /nfs/dbraw/zinc/53/54/39/372535439.db2.gz RVZJFLUSINBWIA-SSDOTTSWSA-N 0 0 210.199 0.963 10 0 BCAERN CC[C@@H](NC(C)=O)C(=O)N1CC[C@@H](CCO)C1 ZINC000631987282 372713768 /nfs/dbraw/zinc/71/37/68/372713768.db2.gz BMYQYIZXDYZLFO-WDEREUQCSA-N 0 0 242.319 0.132 10 0 BCAERN O=C(CSC[C@H](O)CO)c1ccc[nH]1 ZINC000086661097 182009418 /nfs/dbraw/zinc/00/94/18/182009418.db2.gz DLIJYQCDEFLUPG-SSDOTTSWSA-N 0 0 215.274 0.284 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N1CCO[C@@H](CO)C1 ZINC000088093217 182012111 /nfs/dbraw/zinc/01/21/11/182012111.db2.gz GOIARZRZWIXMPF-GHMZBOCLSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(C[C@@H](O)CO)NCc1ccccc1 ZINC000002581358 182012799 /nfs/dbraw/zinc/01/27/99/182012799.db2.gz VBXGCLMWKLDOEZ-SNVBAGLBSA-N 0 0 209.245 0.046 10 0 BCAERN O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cn[nH]c1 ZINC000035251787 182022201 /nfs/dbraw/zinc/02/22/01/182022201.db2.gz WMGYVABMFHDOIV-ZETCQYMHSA-N 0 0 243.288 0.173 10 0 BCAERN O=C([O-])c1cncc(NC(=O)C[C@H]2CCC[NH2+]2)c1 ZINC000062947096 182028892 /nfs/dbraw/zinc/02/88/92/182028892.db2.gz PGLZAPBVPWCPMK-SECBINFHSA-N 0 0 249.270 0.860 10 0 BCAERN Cc1c(F)cccc1CS(N)(=O)=O ZINC000141380201 372939591 /nfs/dbraw/zinc/93/95/91/372939591.db2.gz FDQKHTJRLRNJJC-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN O=C(Cc1ccccc1)N1CCOC[C@H]1CO ZINC000085469572 182043521 /nfs/dbraw/zinc/04/35/21/182043521.db2.gz BETKSYBWGXUCPH-GFCCVEGCSA-N 0 0 235.283 0.449 10 0 BCAERN O=C(Cc1ccccc1)[C@@H]1CCNC1=O ZINC000204850727 182044105 /nfs/dbraw/zinc/04/41/05/182044105.db2.gz PYSUFIIQONFMLM-JTQLQIEISA-N 0 0 203.241 0.934 10 0 BCAERN O=C(Cc1ccoc1)N[C@@H]1CCc2ncnn2C1 ZINC000124277663 182057038 /nfs/dbraw/zinc/05/70/38/182057038.db2.gz ADYFJOACWRUGQG-SNVBAGLBSA-N 0 0 246.270 0.545 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCCCC[C@H]1O ZINC000335203845 182071084 /nfs/dbraw/zinc/07/10/84/182071084.db2.gz IDLFEHLEDHZNTE-GHMZBOCLSA-N 0 0 237.303 0.693 10 0 BCAERN CC(C)(C)NC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000040167486 373112592 /nfs/dbraw/zinc/11/25/92/373112592.db2.gz KOCXLBGJCGRJHN-ZETCQYMHSA-N 0 0 232.305 0.395 10 0 BCAERN O=C(Cn1ccnc1)Nc1ccc(=O)[nH]c1 ZINC000336672476 182071791 /nfs/dbraw/zinc/07/17/91/182071791.db2.gz SUQIDPHCPDICPD-UHFFFAOYSA-N 0 0 218.216 0.622 10 0 BCAERN O=C(Cn1cnnc1)c1ccccc1O ZINC000029129673 182073077 /nfs/dbraw/zinc/07/30/77/182073077.db2.gz DLZYQBZTNPGCDW-UHFFFAOYSA-N 0 0 203.201 0.867 10 0 BCAERN O=C(CN1CN=NC1=O)N1CC[C@H]2CCC[C@H]21 ZINC000333555324 182073111 /nfs/dbraw/zinc/07/31/11/182073111.db2.gz QRFGQHWDELWHOO-RKDXNWHRSA-N 0 0 236.275 0.385 10 0 BCAERN O=C(N1CCCC[C@H]1CO)C(F)(F)F ZINC000038003869 182081425 /nfs/dbraw/zinc/08/14/25/182081425.db2.gz TVUMGJRPEDRGBY-LURJTMIESA-N 0 0 211.183 0.922 10 0 BCAERN COC(=O)NC1(C(N)=S)CCCC1 ZINC000040361423 373207876 /nfs/dbraw/zinc/20/78/76/373207876.db2.gz QCEBNOMIPQKRAS-UHFFFAOYSA-N 0 0 202.279 0.941 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@H](C)O[C@H]1C)C(N)=O ZINC000633157806 373315370 /nfs/dbraw/zinc/31/53/70/373315370.db2.gz XABMZZVSBHKVDL-MAUMQABQSA-N 0 0 228.292 0.180 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C)C(N)=O ZINC000633157804 373315465 /nfs/dbraw/zinc/31/54/65/373315465.db2.gz XABMZZVSBHKVDL-BGZDPUMWSA-N 0 0 228.292 0.180 10 0 BCAERN C[C@H]1CCC[C@H](C)N(S(N)(=O)=O)C1 ZINC000173360305 373402840 /nfs/dbraw/zinc/40/28/40/373402840.db2.gz HPTHKQPDTUAPJO-YUMQZZPRSA-N 0 0 206.311 0.700 10 0 BCAERN Cc1conc1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000633292840 373454018 /nfs/dbraw/zinc/45/40/18/373454018.db2.gz NJKPOAPXCMCVHP-DTWKUNHWSA-N 0 0 224.260 0.968 10 0 BCAERN N[C@@](C(=O)[O-])([C@H]1CCC[NH2+]1)C(F)(F)F ZINC000069548583 373454134 /nfs/dbraw/zinc/45/41/34/373454134.db2.gz MZLILPNIXVCEMS-INEUFUBQSA-N 0 0 212.171 0.083 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(OC)cc(OC)c1 ZINC000069554721 373458920 /nfs/dbraw/zinc/45/89/20/373458920.db2.gz PRSDPKKJAHFKGK-NSHDSACASA-N 0 0 239.271 0.747 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000633365078 373498988 /nfs/dbraw/zinc/49/89/88/373498988.db2.gz MAMVHVZOASBGDI-LSJOCFKGSA-N 0 0 242.319 0.130 10 0 BCAERN O=C(NCC1CC1)N[C@H]1CCCn2ncnc21 ZINC000177334995 182138367 /nfs/dbraw/zinc/13/83/67/182138367.db2.gz VGHHUTRINCJWGW-VIFPVBQESA-N 0 0 235.291 0.822 10 0 BCAERN CC(C)([C@@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000069715675 373645082 /nfs/dbraw/zinc/64/50/82/373645082.db2.gz LVUSBMOJIINWGY-QMMMGPOBSA-N 0 0 217.290 0.871 10 0 BCAERN O=C(NCCCCCO)c1cc[nH]c(=O)c1 ZINC000170224749 182162090 /nfs/dbraw/zinc/16/20/90/182162090.db2.gz RYKOPKNOFPVLOP-UHFFFAOYSA-N 0 0 224.260 0.680 10 0 BCAERN Cc1conc1C(=O)NCC1CC(O)C1 ZINC000633700857 373697026 /nfs/dbraw/zinc/69/70/26/373697026.db2.gz CMDBUAMRWJXJLE-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN CCC[C@@H](CCO)NC(=O)[C@@]1(OC)CCOC1 ZINC000633831010 373785279 /nfs/dbraw/zinc/78/52/79/373785279.db2.gz QKWULRVRESMBSE-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN O=C(N[C@@]12C[C@@H]1CCCC2)[C@@H]1CNC(=O)C1 ZINC000634081512 373947015 /nfs/dbraw/zinc/94/70/15/373947015.db2.gz SUBSBSDCYXCNIP-AUTRQRHGSA-N 0 0 222.288 0.571 10 0 BCAERN CC[C@]1(O)CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000634204447 374023384 /nfs/dbraw/zinc/02/33/84/374023384.db2.gz JEWMCNVWTUQYTI-PWSUYJOCSA-N 0 0 227.304 0.929 10 0 BCAERN C[NH+](C)[C@]1(C(=O)[O-])CCOC(C)(C)C1 ZINC000069897117 373972393 /nfs/dbraw/zinc/97/23/93/373972393.db2.gz KOEXYKUITDDKDG-SNVBAGLBSA-N 0 0 201.266 0.960 10 0 BCAERN O=C([N-]C[C@@H]1CCCC[NH2+]1)C(F)(F)F ZINC000039149513 182223585 /nfs/dbraw/zinc/22/35/85/182223585.db2.gz RIGXPROCAABUTK-LURJTMIESA-N 0 0 210.199 0.807 10 0 BCAERN CNc1ccc(S(N)(=O)=O)cc1F ZINC000070199687 374128956 /nfs/dbraw/zinc/12/89/56/374128956.db2.gz YKFXRDKTGIBDDI-UHFFFAOYSA-N 0 0 204.226 0.515 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1c[nH]cn1 ZINC000069948961 374100425 /nfs/dbraw/zinc/10/04/25/374100425.db2.gz GNTBZIUAWYFZNU-RITPCOANSA-N 0 0 201.251 0.096 10 0 BCAERN O=C(NC[C@@H]1COCCO1)c1ccc(O)cc1 ZINC000038063127 182229690 /nfs/dbraw/zinc/22/96/90/182229690.db2.gz KVZWYYNEJBRRQX-LLVKDONJSA-N 0 0 237.255 0.537 10 0 BCAERN O=C1C[C@@H](O)CN1CCc1ccsc1 ZINC000069973781 374106599 /nfs/dbraw/zinc/10/65/99/374106599.db2.gz NWEAWKMSSPHOCG-SECBINFHSA-N 0 0 211.286 0.884 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]([C@@H]2CCOC2)C1 ZINC000070533314 374146268 /nfs/dbraw/zinc/14/62/68/374146268.db2.gz VRFDOJJVOWADMA-KOLCDFICSA-N 0 0 213.277 0.962 10 0 BCAERN Cc1cc(C)cc(S(=O)(=O)NN)c1 ZINC000041639459 374169329 /nfs/dbraw/zinc/16/93/29/374169329.db2.gz HLRVGRITUNGBNW-UHFFFAOYSA-N 0 0 200.263 0.455 10 0 BCAERN CSCCNC(=O)c1cc(N)n[nH]1 ZINC000070647355 374170082 /nfs/dbraw/zinc/17/00/82/374170082.db2.gz XTMNEJHWDPVMSZ-UHFFFAOYSA-N 0 0 200.267 0.085 10 0 BCAERN NN1C(=S)N=NC1c1ccc(Cl)cn1 ZINC000070657626 374171905 /nfs/dbraw/zinc/17/19/05/374171905.db2.gz FMWDFSJEDDWVTO-UHFFFAOYSA-N 0 0 227.680 0.996 10 0 BCAERN Cc1ccn([C@@H]2CCS(=O)(=O)C2)n1 ZINC000070687903 374176728 /nfs/dbraw/zinc/17/67/28/374176728.db2.gz MQJWTIXXSCRSCF-MRVPVSSYSA-N 0 0 200.263 0.551 10 0 BCAERN C[C@H]1CC[C@](C(=O)[O-])([NH+]2CCOCC2)C1 ZINC000070766090 374189367 /nfs/dbraw/zinc/18/93/67/374189367.db2.gz DLLHGNKMIBKBTR-ONGXEEELSA-N 0 0 213.277 0.962 10 0 BCAERN Cc1cnc(C=NNC(N)=S)s1 ZINC000382768403 374260361 /nfs/dbraw/zinc/26/03/61/374260361.db2.gz ADLHPQXIAQEDBP-UHFFFAOYSA-N 0 0 200.292 0.619 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H](C)NC(N)=O)CCS1 ZINC000174774867 374262101 /nfs/dbraw/zinc/26/21/01/374262101.db2.gz VNKGSUFHKOWLSG-HTQZYQBOSA-N 0 0 245.348 0.397 10 0 BCAERN Cc1c(S(N)(=O)=O)cnn1C(C)(C)C ZINC000042356288 374266068 /nfs/dbraw/zinc/26/60/68/374266068.db2.gz PSKMEQLLCYBXCQ-UHFFFAOYSA-N 0 0 217.294 0.594 10 0 BCAERN CC(=O)CCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337594949 206041119 /nfs/dbraw/zinc/04/11/19/206041119.db2.gz JPIGWZSKJVTTSV-DTWKUNHWSA-N 0 0 226.276 0.139 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1ccn[nH]1 ZINC000225646444 182293665 /nfs/dbraw/zinc/29/36/65/182293665.db2.gz SUAVKFYKTOLIAA-DTWKUNHWSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cccc(=O)[nH]1 ZINC000229921843 182294087 /nfs/dbraw/zinc/29/40/87/182294087.db2.gz XHOXSGJHJOLIQI-SCZZXKLOSA-N 0 0 236.271 0.408 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cc[nH]c(=O)c1 ZINC000229892262 182294169 /nfs/dbraw/zinc/29/41/69/182294169.db2.gz YMKZIMQFRCDYQG-ZJUUUORDSA-N 0 0 236.271 0.408 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1ccon1 ZINC000225657996 182294192 /nfs/dbraw/zinc/29/41/92/182294192.db2.gz PFVUCYRJXNWFEE-DTWKUNHWSA-N 0 0 224.260 0.956 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccccc1F ZINC000049498377 182295579 /nfs/dbraw/zinc/29/55/79/182295579.db2.gz SJIIUMJNFZDFPR-SNVBAGLBSA-N 0 0 236.246 0.834 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]1O)c1cnns1 ZINC000133298228 182300772 /nfs/dbraw/zinc/30/07/72/182300772.db2.gz OJKUGKPPZZFGEJ-PHDIDXHHSA-N 0 0 213.262 0.181 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1ccon1 ZINC000177555822 182302752 /nfs/dbraw/zinc/30/27/52/182302752.db2.gz ARHLHQCSKKHFRQ-SSDOTTSWSA-N 0 0 233.231 0.531 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)C1=COCCC1 ZINC000177606904 182303023 /nfs/dbraw/zinc/30/30/23/182303023.db2.gz GDDUZIIUMGHEOD-SNVBAGLBSA-N 0 0 248.286 0.924 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccccc1 ZINC000095642520 182304424 /nfs/dbraw/zinc/30/44/24/182304424.db2.gz RSHFEKLGJRYQKJ-SECBINFHSA-N 0 0 204.229 0.305 10 0 BCAERN O=C(N[C@@H]1CCOC1=O)c1cccs1 ZINC000033874561 182305444 /nfs/dbraw/zinc/30/54/44/182305444.db2.gz OYCHNKSWYZRTLV-ZCFIWIBFSA-N 0 0 211.242 0.793 10 0 BCAERN O=C(N[C@@H]1CCSC1=O)c1cccnc1 ZINC000003100501 182307994 /nfs/dbraw/zinc/30/79/94/182307994.db2.gz SGHZROXWLFSFNB-MRVPVSSYSA-N 0 0 222.269 0.844 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000223960435 259570978 /nfs/dbraw/zinc/57/09/78/259570978.db2.gz NOOVDQVQWMEWCD-UTLUCORTSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1ccncn1 ZINC000275113787 182328323 /nfs/dbraw/zinc/32/83/23/182328323.db2.gz GXAMYTXMIJXZSU-UWVGGRQHSA-N 0 0 235.287 0.758 10 0 BCAERN COCCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000194911721 206113190 /nfs/dbraw/zinc/11/31/90/206113190.db2.gz CIPWGKOWFVLUMZ-SECBINFHSA-N 0 0 228.292 0.055 10 0 BCAERN COCCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000194911730 206113460 /nfs/dbraw/zinc/11/34/60/206113460.db2.gz CIPWGKOWFVLUMZ-VIFPVBQESA-N 0 0 228.292 0.055 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1cscn1 ZINC000082280480 182342061 /nfs/dbraw/zinc/34/20/61/182342061.db2.gz DOYNAHWINFQBIL-ZETCQYMHSA-N 0 0 249.299 0.479 10 0 BCAERN O=C(Nc1ccccc1CO)[C@H]1COCCO1 ZINC000049362470 182378574 /nfs/dbraw/zinc/37/85/74/182378574.db2.gz SDECUTSJNQLGQV-LLVKDONJSA-N 0 0 237.255 0.533 10 0 BCAERN O=C(Nc1cccn2cnnc12)[C@H]1CCCO1 ZINC000065228103 182382719 /nfs/dbraw/zinc/38/27/19/182382719.db2.gz PROWKIIQQXYHCG-SECBINFHSA-N 0 0 232.243 0.847 10 0 BCAERN O=C([O-])C[NH2+]CC(=O)NCc1ccccc1F ZINC000035384827 182466149 /nfs/dbraw/zinc/46/61/49/182466149.db2.gz YRTOWHJSBMVLAR-UHFFFAOYSA-N 0 0 240.234 0.116 10 0 BCAERN CCNS(=O)(=O)c1nccc(C)n1 ZINC000095091595 170137851 /nfs/dbraw/zinc/13/78/51/170137851.db2.gz COIIVFOWMWVNLW-UHFFFAOYSA-N 0 0 201.251 0.083 10 0 BCAERN O=C([O-])[C@@H]([NH2+]C[C@@H]1CCCO1)[C@@H]1CCCOC1 ZINC000104323039 182502137 /nfs/dbraw/zinc/50/21/37/182502137.db2.gz KMMBGVYOZVUVTN-VWYCJHECSA-N 0 0 243.303 0.635 10 0 BCAERN O=C([O-])[C@@H]1CSC2(CCSCC2)[NH2+]1 ZINC000039438151 182519770 /nfs/dbraw/zinc/51/97/70/182519770.db2.gz DAMJJKUKVCVCEL-LURJTMIESA-N 0 0 219.331 0.999 10 0 BCAERN O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000040470232 182535777 /nfs/dbraw/zinc/53/57/77/182535777.db2.gz MGJFTMHDKITXAQ-RKDXNWHRSA-N 0 0 226.276 0.062 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](Cc2ccncc2)[NH2+]1 ZINC000082932071 182539040 /nfs/dbraw/zinc/53/90/40/182539040.db2.gz UIEDMBSFFNKECB-VHSXEESVSA-N 0 0 206.245 0.829 10 0 BCAERN O=C([O-])c1cncc(NC(=O)[C@@H]2CCC[NH2+]C2)c1 ZINC000062947108 182590286 /nfs/dbraw/zinc/59/02/86/182590286.db2.gz KBDCOIZPPJOHNO-MRVPVSSYSA-N 0 0 249.270 0.718 10 0 BCAERN O=C(c1ccncc1F)N1CCn2cnnc2C1 ZINC000226220148 182691025 /nfs/dbraw/zinc/69/10/25/182691025.db2.gz QGJFPIUQQGZJTK-UHFFFAOYSA-N 0 0 247.233 0.468 10 0 BCAERN O=C1CN2C=C(Br)C=CC2=NN1 ZINC000036240190 182763793 /nfs/dbraw/zinc/76/37/93/182763793.db2.gz GDMSBDNECSXBJT-UHFFFAOYSA-N 0 0 228.049 0.538 10 0 BCAERN O=C1CN([C@H]2C[C@@H]2c2ccccc2)CC(=O)N1 ZINC000104255908 182764290 /nfs/dbraw/zinc/76/42/90/182764290.db2.gz CKNYIICWMRMAEH-MNOVXSKESA-N 0 0 230.267 0.501 10 0 BCAERN O=C(N[C@H]1CCCSC1)[C@H]1CNC(=O)C1 ZINC000129146796 182773002 /nfs/dbraw/zinc/77/30/02/182773002.db2.gz VSIBGSCTSNLNFF-SFYZADRCSA-N 0 0 228.317 0.134 10 0 BCAERN O=C1C[C@H](Nc2cc(F)ccc2F)C(=O)N1 ZINC000036853535 182784370 /nfs/dbraw/zinc/78/43/70/182784370.db2.gz BPBSOTCGLGSGND-QMMMGPOBSA-N 0 0 226.182 0.792 10 0 BCAERN O=C1N[C@H](c2cccs2)N2CCOC[C@@H]12 ZINC000093885525 182821141 /nfs/dbraw/zinc/82/11/41/182821141.db2.gz TZOSBRGIKKQVRR-CBAPKCEASA-N 0 0 224.285 0.577 10 0 BCAERN CCOC(=O)[C@]1(C)C(=O)C(=O)O[C@H]1CC ZINC000038647090 170285903 /nfs/dbraw/zinc/28/59/03/170285903.db2.gz MDCJZBLMUIGLDD-WKEGUHRASA-N 0 0 214.217 0.460 10 0 BCAERN O=C1NCCN[C@H]1CCc1ccccc1 ZINC000061625959 182805474 /nfs/dbraw/zinc/80/54/74/182805474.db2.gz GZCOCEJWMLBGQL-NSHDSACASA-N 0 0 204.273 0.707 10 0 BCAERN O=C1OCC(N2CCOCC2)=C1Cl ZINC000070631999 182827664 /nfs/dbraw/zinc/82/76/64/182827664.db2.gz ZHOJAOIEPSEQHT-UHFFFAOYSA-N 0 0 203.625 0.326 10 0 BCAERN O=C1OCC[C@@H]1N[C@@H](CO)c1ccccc1 ZINC000182895231 182829789 /nfs/dbraw/zinc/82/97/89/182829789.db2.gz QMJOLUPPLYJSKF-QWRGUYRKSA-N 0 0 221.256 0.625 10 0 BCAERN O=S(=O)(CCCO)Nc1ccccc1 ZINC000057497307 182888410 /nfs/dbraw/zinc/88/84/10/182888410.db2.gz LSFKUWXOVSEXIX-UHFFFAOYSA-N 0 0 215.274 0.811 10 0 BCAERN CC(C)(C)NC(=O)Cn1cccc(N)c1=O ZINC000050445521 166618399 /nfs/dbraw/zinc/61/83/99/166618399.db2.gz GRAAROCKONTPFD-UHFFFAOYSA-N 0 0 223.276 0.345 10 0 BCAERN O=S(=O)([C@H]1CCCOC1)N1CCCCC1 ZINC000336395004 182904745 /nfs/dbraw/zinc/90/47/45/182904745.db2.gz HBPKPZJMMNYRJV-JTQLQIEISA-N 0 0 233.333 0.981 10 0 BCAERN O=S1(=O)CCCN1CCc1ccncc1 ZINC000057517418 182909282 /nfs/dbraw/zinc/90/92/82/182909282.db2.gz MPUDKQOIFDSDFB-UHFFFAOYSA-N 0 0 226.301 0.660 10 0 BCAERN O=S1(=O)CCNC[C@@H]1c1cc[nH]c1 ZINC000071508027 182910058 /nfs/dbraw/zinc/91/00/58/182910058.db2.gz IOWMTSPAXMEYFX-MRVPVSSYSA-N 0 0 200.263 0.074 10 0 BCAERN O=S1(=O)CC[C@H](NCc2nccs2)C1 ZINC000041012996 182912215 /nfs/dbraw/zinc/91/22/15/182912215.db2.gz TUUHMPSULLOAPC-ZETCQYMHSA-N 0 0 232.330 0.420 10 0 BCAERN CCCCS(=O)(=O)NCCC(N)=S ZINC000041244823 168924865 /nfs/dbraw/zinc/92/48/65/168924865.db2.gz NYKNSZUAOITUJM-UHFFFAOYSA-N 0 0 224.351 0.382 10 0 BCAERN O=c1c2ccccc2ncn1-n1cnnc1 ZINC000026481246 182989399 /nfs/dbraw/zinc/98/93/99/182989399.db2.gz RMBNGVFVYYYKJD-UHFFFAOYSA-N 0 0 213.200 0.299 10 0 BCAERN O=c1[nH]ccn2nc([C@H]3CCOC3)cc12 ZINC000095883529 182979031 /nfs/dbraw/zinc/97/90/31/182979031.db2.gz ZNFHATFQCLOCLB-ZETCQYMHSA-N 0 0 205.217 0.527 10 0 BCAERN O=c1ccn(C[C@@H]2CCCCO2)c(=O)[nH]1 ZINC000104299350 183003408 /nfs/dbraw/zinc/00/34/08/183003408.db2.gz YSEQOOQGTIRCCV-QMMMGPOBSA-N 0 0 210.233 0.106 10 0 BCAERN O=c1ccnc2sc(NCC(F)F)nn21 ZINC000301421639 183005142 /nfs/dbraw/zinc/00/51/42/183005142.db2.gz ILDIMZAUQBPQEY-UHFFFAOYSA-N 0 0 232.215 0.828 10 0 BCAERN OCCN(CCO)c1cnnc2ccccc21 ZINC000104114722 183067415 /nfs/dbraw/zinc/06/74/15/183067415.db2.gz UKCINGWSWZBFLV-UHFFFAOYSA-N 0 0 233.271 0.421 10 0 BCAERN OCCNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000004381616 183077039 /nfs/dbraw/zinc/07/70/39/183077039.db2.gz TZACMRYOUIUTFX-YIZRAAEISA-N 0 0 212.318 0.407 10 0 BCAERN OCC[C@H](O)[C@H]1COc2ccccc2O1 ZINC000038417025 183096612 /nfs/dbraw/zinc/09/66/12/183096612.db2.gz SAFKLHDTRITDAH-GZMMTYOYSA-N 0 0 210.229 0.570 10 0 BCAERN OCCO[C@@H]1CCCN(C(F)(F)F)C1 ZINC000095078904 183085997 /nfs/dbraw/zinc/08/59/97/183085997.db2.gz XGVBRDXZLXXICF-SSDOTTSWSA-N 0 0 213.199 0.980 10 0 BCAERN OCC[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000039135192 183091158 /nfs/dbraw/zinc/09/11/58/183091158.db2.gz SCPSSMPKRBJSLT-SECBINFHSA-N 0 0 210.229 0.874 10 0 BCAERN OCC[C@H]1CCN(Cc2csnn2)C1 ZINC000336683545 183098466 /nfs/dbraw/zinc/09/84/66/183098466.db2.gz JCQMPANIOUAVJS-MRVPVSSYSA-N 0 0 213.306 0.742 10 0 BCAERN OCCn1nnnc1NCc1ccsc1 ZINC000041689104 183102632 /nfs/dbraw/zinc/10/26/32/183102632.db2.gz HRAXGMNEACOSFG-UHFFFAOYSA-N 0 0 225.277 0.339 10 0 BCAERN CCCC[C@H]1C(=O)NC2=C(C1=O)[C@H](C)C(=O)N2 ZINC000100102888 169013235 /nfs/dbraw/zinc/01/32/35/169013235.db2.gz FYNNMPMUFJBCEZ-RNJXMRFFSA-N 0 0 236.271 0.683 10 0 BCAERN OC[C@@H]1O[C@@H](c2ccccc2)OC[C@@H]1O ZINC000014766609 183131684 /nfs/dbraw/zinc/13/16/84/183131684.db2.gz GUOMTMWCUMBRFX-DCAQKATOSA-N 0 0 210.229 0.454 10 0 BCAERN OC[C@H](O)CSc1ncncc1Cl ZINC000163665999 183143854 /nfs/dbraw/zinc/14/38/54/183143854.db2.gz RYWIYPHXSMTHPF-YFKPBYRVSA-N 0 0 220.681 0.575 10 0 BCAERN OC[C@H](O)CSc1ncnc2[nH]ccc21 ZINC000267290518 183143889 /nfs/dbraw/zinc/14/38/89/183143889.db2.gz XMWIXGJKTIOPLX-LURJTMIESA-N 0 0 225.273 0.403 10 0 BCAERN OC[C@H](O)C1OCc2ccccc2CO1 ZINC000034612379 183142595 /nfs/dbraw/zinc/14/25/95/183142595.db2.gz TYIFWCQMNPUBQO-JTQLQIEISA-N 0 0 210.229 0.413 10 0 BCAERN OC[C@@H]1CN(Cc2cncc(F)c2)CCO1 ZINC000230955093 183127816 /nfs/dbraw/zinc/12/78/16/183127816.db2.gz WAKJWLLLHSDSIK-NSHDSACASA-N 0 0 226.251 0.414 10 0 BCAERN OC[C@H](O)CNc1ccc2c(c1)OCO2 ZINC000041571328 183144567 /nfs/dbraw/zinc/14/45/67/183144567.db2.gz BKWKANGZBSOQSB-MRVPVSSYSA-N 0 0 211.217 0.180 10 0 BCAERN OC[C@@H]1C[C@H](F)CN1c1nccn2cnnc12 ZINC000368722910 183129995 /nfs/dbraw/zinc/12/99/95/183129995.db2.gz UFPHMJUZIGARCR-YUMQZZPRSA-N 0 0 237.238 0.033 10 0 BCAERN CCCCn1c(=O)[nH]c(=O)c2nccnc21 ZINC000028001544 169035613 /nfs/dbraw/zinc/03/56/13/169035613.db2.gz PYKBDRBCHVRBBH-UHFFFAOYSA-N 0 0 220.232 0.692 10 0 BCAERN OC[C@H]1O[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12 ZINC000038236804 183157858 /nfs/dbraw/zinc/15/78/58/183157858.db2.gz AZDAIDRGKDVDCA-KYXWUPHJSA-N 0 0 230.260 0.140 10 0 in-vitro BCAERN OC[C@H]1O[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]12 ZINC000077286189 183158187 /nfs/dbraw/zinc/15/81/87/183158187.db2.gz AZDAIDRGKDVDCA-RGOKHQFPSA-N 0 0 230.260 0.140 10 0 in-vitro BCAERN O[C@@H]1CCN(Cc2nc(-c3cccnc3)no2)C1 ZINC000070458594 183201147 /nfs/dbraw/zinc/20/11/47/183201147.db2.gz MDDAJZZQWGNCQD-SNVBAGLBSA-N 0 0 246.270 0.698 10 0 BCAERN O[C@@H]1CCC[C@@H]1CNc1cncc2nncn21 ZINC000329283614 183195043 /nfs/dbraw/zinc/19/50/43/183195043.db2.gz FULXMOSAPWRXGM-RKDXNWHRSA-N 0 0 233.275 0.697 10 0 BCAERN O[C@@H]1c2ccccc2C2=C1[C@@H](O)[C@@H](O)C=C2 ZINC000039097774 183230582 /nfs/dbraw/zinc/23/05/82/183230582.db2.gz NUXAGCXKRZANAB-UHTWSYAYSA-N 0 0 216.236 0.779 10 0 BCAERN O[C@H]1CC[C@@H](CNc2cncc3nncn32)C1 ZINC000329943466 183240818 /nfs/dbraw/zinc/24/08/18/183240818.db2.gz WEQBBQPPHGGOGJ-BDAKNGLRSA-N 0 0 233.275 0.697 10 0 BCAERN O[C@@H]1CO[C@H](Nc2ccccc2)C[C@@H]1O ZINC000004336672 183247796 /nfs/dbraw/zinc/24/77/96/183247796.db2.gz YKIKSWNLSOUIHZ-AXFHLTTASA-N 0 0 209.245 0.567 10 0 BCAERN O[C@]1(CNc2cnc3c(n2)CCCC3)CCOC1 ZINC000328674686 183251246 /nfs/dbraw/zinc/25/12/46/183251246.db2.gz QDUWAVZWDTZOIM-ZDUSSCGKSA-N 0 0 249.314 0.919 10 0 BCAERN CCS(=O)(=O)NC[C@@H](O)c1cccs1 ZINC000049827352 170618403 /nfs/dbraw/zinc/61/84/03/170618403.db2.gz ZGMYKIWMGVZKHS-SSDOTTSWSA-N 0 0 235.330 0.721 10 0 BCAERN O[C@H]1CCC[C@H]1Nc1ncnc2nc[nH]c21 ZINC000277017553 183237656 /nfs/dbraw/zinc/23/76/56/183237656.db2.gz CAUPWWYINUTXBF-RQJHMYQMSA-N 0 0 219.248 0.678 10 0 BCAERN O[C@H]1CCC[C@H]1N1CCn2ccnc2C1 ZINC000062255192 183237710 /nfs/dbraw/zinc/23/77/10/183237710.db2.gz HLQAPFLFEQGFEG-ZJUUUORDSA-N 0 0 207.277 0.612 10 0 BCAERN Oc1ccc2c(c1)OC[C@@H]2NCc1nc[nH]n1 ZINC000037919358 183281831 /nfs/dbraw/zinc/28/18/31/183281831.db2.gz VGMPDWQFHHCQOZ-VIFPVBQESA-N 0 0 232.243 0.734 10 0 BCAERN CSC[C@](C)(O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225818966 259593320 /nfs/dbraw/zinc/59/33/20/259593320.db2.gz XKIPABHPJQCPTE-IQJOONFLSA-N 0 0 247.360 0.642 10 0 BCAERN CCCN1C(=O)C[C@@H](Nc2cn[nH]c2)C1=O ZINC000036851683 169184461 /nfs/dbraw/zinc/18/44/61/169184461.db2.gz MPXIOVUXOSLFOV-MRVPVSSYSA-N 0 0 222.248 0.359 10 0 BCAERN CCCNC(=O)CNc1ncccc1C(N)=O ZINC000036781176 169230961 /nfs/dbraw/zinc/23/09/61/169230961.db2.gz CBMSKWLIZOCCJQ-UHFFFAOYSA-N 0 0 236.275 0.119 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@H]([NH3+])[C@H](C)CC ZINC000037799343 169218173 /nfs/dbraw/zinc/21/81/73/169218173.db2.gz JEPBFYMAVKSPGP-MWLCHTKSSA-N 0 0 243.351 0.344 10 0 BCAERN CCCNC(=O)CN(C)CCC(=O)OC ZINC000042227038 169219771 /nfs/dbraw/zinc/21/97/71/169219771.db2.gz CJQWTBYJMMNCFO-UHFFFAOYSA-N 0 0 216.281 0.008 10 0 BCAERN CCCNC(=S)NN1CCOCC1 ZINC000013825973 169254866 /nfs/dbraw/zinc/25/48/66/169254866.db2.gz NANQXQSEAJSDJQ-UHFFFAOYSA-N 0 0 203.311 0.108 10 0 BCAERN CCCNC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000335550909 169234264 /nfs/dbraw/zinc/23/42/64/169234264.db2.gz ILRRDFODYQITIC-JTQLQIEISA-N 0 0 229.280 0.468 10 0 BCAERN CCCNC(=O)NCCn1cc(C)cn1 ZINC000118051370 169237378 /nfs/dbraw/zinc/23/73/78/169237378.db2.gz XTVPSMLDVKIXRE-UHFFFAOYSA-N 0 0 210.281 0.901 10 0 BCAERN CCCNC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000135275517 169239416 /nfs/dbraw/zinc/23/94/16/169239416.db2.gz YQMSDFSPRUYTKI-ZETCQYMHSA-N 0 0 218.278 0.006 10 0 BCAERN CCCNC(=O)[C@@H](C)[N@H+](CCC(=O)[O-])C1CC1 ZINC000037593416 169240718 /nfs/dbraw/zinc/24/07/18/169240718.db2.gz XPYYNHRYGVNYLK-SECBINFHSA-N 0 0 242.319 0.840 10 0 BCAERN c1cc2nc([C@@H]3COCCN3)nc-2c[nH]1 ZINC000082927792 183377457 /nfs/dbraw/zinc/37/74/57/183377457.db2.gz LUVFEZZAHSGJQI-VIFPVBQESA-N 0 0 204.233 0.619 10 0 BCAERN CCCNC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170239991 169244844 /nfs/dbraw/zinc/24/48/44/169244844.db2.gz BQVXJEAIPFZWSP-SSDOTTSWSA-N 0 0 208.265 0.436 10 0 BCAERN CCCNS(=O)(=O)c1ccc(OC)c(N)c1 ZINC000011736907 169272412 /nfs/dbraw/zinc/27/24/12/169272412.db2.gz KIEDHUSBMBBPCT-UHFFFAOYSA-N 0 0 244.316 0.966 10 0 BCAERN CCCN[C@@H](CO[C@@H]1CCOC1)C(=O)OCC ZINC000104110705 169279706 /nfs/dbraw/zinc/27/97/06/169279706.db2.gz JGCHERSCFCGWIV-MNOVXSKESA-N 0 0 245.319 0.723 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337795367 169307248 /nfs/dbraw/zinc/30/72/48/169307248.db2.gz VUSYZLHQOGIBEG-DTWKUNHWSA-N 0 0 228.292 0.196 10 0 BCAERN CCCOCCOCC[C@H](NC)C(=O)OCC ZINC000104231833 169310188 /nfs/dbraw/zinc/31/01/88/169310188.db2.gz BIGCDSQRFVELFX-NSHDSACASA-N 0 0 247.335 0.971 10 0 BCAERN CCCOc1ccc(CNn2nnnc2N)cc1 ZINC000026482415 169319299 /nfs/dbraw/zinc/31/92/99/169319299.db2.gz LBDHSMIFQVFLAV-UHFFFAOYSA-N 0 0 248.290 0.788 10 0 BCAERN CCCS(=O)(=O)Nc1ccncc1N ZINC000062725927 169328902 /nfs/dbraw/zinc/32/89/02/169328902.db2.gz QNZZCJSIQHLMEI-UHFFFAOYSA-N 0 0 215.278 0.237 10 0 BCAERN CCCS(=O)(=O)c1nsc(N)n1 ZINC000020388009 169335151 /nfs/dbraw/zinc/33/51/51/169335151.db2.gz HXGWIPJEPHNOKW-UHFFFAOYSA-N 0 0 207.280 0.304 10 0 BCAERN CCC[C@@H](C)NC(=O)CN[C@@H](C)C(=O)OCC ZINC000049372407 169367150 /nfs/dbraw/zinc/36/71/50/169367150.db2.gz GCABPXJYLAYBQD-ZJUUUORDSA-N 0 0 244.335 0.832 10 0 BCAERN CCC[C@@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110353220 169363388 /nfs/dbraw/zinc/36/33/88/169363388.db2.gz ICQFRBHMEWIAOT-RKDXNWHRSA-N 0 0 212.293 0.770 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040470286 169388492 /nfs/dbraw/zinc/38/84/92/169388492.db2.gz FRLZNELMANMCRJ-SFYZADRCSA-N 0 0 214.265 0.189 10 0 BCAERN CCC[C@@H](NC(=O)[C@@](C)([NH3+])CCC)C(=O)[O-] ZINC000040483082 169396836 /nfs/dbraw/zinc/39/68/36/169396836.db2.gz JNTCGARLDGBKND-KCJUWKMLSA-N 0 0 230.308 0.873 10 0 BCAERN CCC[C@@H](NC(=O)[C@](C)([NH3+])CCC)C(=O)[O-] ZINC000040483080 169397245 /nfs/dbraw/zinc/39/72/45/169397245.db2.gz JNTCGARLDGBKND-LDYMZIIASA-N 0 0 230.308 0.873 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NC1CCCC1)C(=O)[O-] ZINC000036839416 169399638 /nfs/dbraw/zinc/39/96/38/169399638.db2.gz NFFGABYXRFEOFB-SNVBAGLBSA-N 0 0 242.319 0.888 10 0 BCAERN CCC[C@@H](NC(=O)n1ccnc1)C(=O)OC ZINC000026183227 169398210 /nfs/dbraw/zinc/39/82/10/169398210.db2.gz SEQYBJSLAOAGAV-MRVPVSSYSA-N 0 0 225.248 0.783 10 0 BCAERN CC(C)(C)OC(=O)CN[C@@H]1CCC(=O)NC1 ZINC000082515942 166641309 /nfs/dbraw/zinc/64/13/09/166641309.db2.gz CYYWGDRZAXNTDJ-MRVPVSSYSA-N 0 0 228.292 0.196 10 0 BCAERN c1nc(CCNc2cncc3nnnn32)cs1 ZINC000104432446 183528929 /nfs/dbraw/zinc/52/89/29/183528929.db2.gz BRFQQNHZNCKJDI-UHFFFAOYSA-N 0 0 247.287 0.630 10 0 BCAERN CCC[C@@H]1N=C2CCCC[C@@]2(O)C(=O)N1 ZINC000195996250 169442898 /nfs/dbraw/zinc/44/28/98/169442898.db2.gz HSNHYFUCUMVGLJ-KOLCDFICSA-N 0 0 210.277 0.989 10 0 BCAERN CCC[C@@](C)([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040470314 169449643 /nfs/dbraw/zinc/44/96/43/169449643.db2.gz NOKZVYRCPWPEPW-GZMMTYOYSA-N 0 0 228.292 0.580 10 0 BCAERN CC(C)(C)OC(=O)N1CCNCC(=O)C1 ZINC000083298519 166650942 /nfs/dbraw/zinc/65/09/42/166650942.db2.gz SWOWXLDNRYOVTO-UHFFFAOYSA-N 0 0 214.265 0.396 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])[C@@H](C(=O)[O-])C1 ZINC000039941294 166653372 /nfs/dbraw/zinc/65/33/72/166653372.db2.gz GRWVAUGJTCEIBI-YUMQZZPRSA-N 0 0 244.291 0.655 10 0 BCAERN CCC[C@H](O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000353453324 169517068 /nfs/dbraw/zinc/51/70/68/169517068.db2.gz ZFGRJRQOSOALOF-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN CC(C)(C)OC(=O)NCc1nc(N)n[nH]1 ZINC000006504662 166664117 /nfs/dbraw/zinc/66/41/17/166664117.db2.gz FOPUHVVAVMYSFK-UHFFFAOYSA-N 0 0 213.241 0.412 10 0 BCAERN CCC[C@](C)(C(=O)[O-])[NH+]1CCN(C)CC1 ZINC000041841400 169542242 /nfs/dbraw/zinc/54/22/42/169542242.db2.gz PORRXFRRSCAAEY-LLVKDONJSA-N 0 0 214.309 0.877 10 0 BCAERN CCN(C(=O)N1CCOC[C@H](O)C1)C(C)C ZINC000336302111 169641460 /nfs/dbraw/zinc/64/14/60/169641460.db2.gz GYEOMXZICGERKM-SNVBAGLBSA-N 0 0 230.308 0.530 10 0 BCAERN CCN(C(=O)N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000172603075 169644514 /nfs/dbraw/zinc/64/45/14/169644514.db2.gz IICZZHVBCJIDRU-SECBINFHSA-N 0 0 249.318 0.787 10 0 BCAERN C[C@@H](N(C)C(=O)[C@@H]1C[NH2+]CCOC1)C1(C)CC1 ZINC000643733905 383870040 /nfs/dbraw/zinc/87/00/40/383870040.db2.gz QASWODKEGGETTC-GHMZBOCLSA-N 0 0 240.347 0.869 10 0 BCAERN O=[S@]1CCN[C@@H](c2ccc(F)cn2)C1 ZINC000156481762 383873244 /nfs/dbraw/zinc/87/32/44/383873244.db2.gz IRCFRQNTIGGSPG-YMTOWFKASA-N 0 0 214.265 0.614 10 0 BCAERN COC[C@@H](NC(C)=O)[C@@H](C)OC(C)=O ZINC000001594613 383908955 /nfs/dbraw/zinc/90/89/55/383908955.db2.gz QIIHFMMHALLOMM-HZGVNTEJSA-N 0 0 203.238 0.089 10 0 BCAERN O=C(NCCc1ccc(O)cc1)C1=NCCN1 ZINC000256030004 383901036 /nfs/dbraw/zinc/90/10/36/383901036.db2.gz HQYTWIWPMLKAHA-UHFFFAOYSA-N 0 0 233.271 0.053 10 0 BCAERN [NH3+][C@H]1CCN(Cc2csc(C(=O)[O-])n2)C1 ZINC000050242068 383985184 /nfs/dbraw/zinc/98/51/84/383985184.db2.gz JGYJJSGPULHSKQ-LURJTMIESA-N 0 0 227.289 0.374 10 0 BCAERN [NH3+][C@H]1CCN(c2ccnc(C(=O)[O-])c2)C1 ZINC000050244359 383986189 /nfs/dbraw/zinc/98/61/89/383986189.db2.gz GWEXMIMJWYHUAX-ZETCQYMHSA-N 0 0 207.233 0.317 10 0 BCAERN OCC1N=NC(=S)N1Cc1cscn1 ZINC000155660916 383997119 /nfs/dbraw/zinc/99/71/19/383997119.db2.gz WULCAWVMOUCASU-UHFFFAOYSA-N 0 0 228.302 0.564 10 0 BCAERN O=C1NC(=O)[C@]2(CCc3c2cccc3O)N1 ZINC000068587255 383999314 /nfs/dbraw/zinc/99/93/14/383999314.db2.gz RJOHKUGWVBTTHD-LLVKDONJSA-N 0 0 218.212 0.373 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCc3ncnn3C2)no1 ZINC000112648022 383938062 /nfs/dbraw/zinc/93/80/62/383938062.db2.gz TWHKLCDKMWZTDU-MRVPVSSYSA-N 0 0 247.258 0.319 10 0 BCAERN Cc1ocnc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112659319 383938518 /nfs/dbraw/zinc/93/85/18/383938518.db2.gz XGPYWHRJBWALDW-MRVPVSSYSA-N 0 0 247.258 0.319 10 0 BCAERN CNn1ncc2c1c(N)ccc2NCCO ZINC000089200752 383943617 /nfs/dbraw/zinc/94/36/17/383943617.db2.gz PWWDJENELQQNMY-UHFFFAOYSA-N 0 0 221.264 0.196 10 0 BCAERN CCOc1n[nH]c2nc(SC)[nH]c(=O)c12 ZINC000089222871 383950345 /nfs/dbraw/zinc/95/03/45/383950345.db2.gz DALLHSOYZCIZIA-UHFFFAOYSA-N 0 0 226.261 0.767 10 0 BCAERN OCC1N=NC(=S)N1C[C@@H]1CCCO1 ZINC000155585256 383956568 /nfs/dbraw/zinc/95/65/68/383956568.db2.gz ZCRNTOXTMAJXNU-LURJTMIESA-N 0 0 215.278 0.238 10 0 BCAERN COc1cc(-c2ncc[nH]2)ccc1OCC(N)=O ZINC000067982166 383965647 /nfs/dbraw/zinc/96/56/47/383965647.db2.gz CFCDQQWAOWDSEB-UHFFFAOYSA-N 0 0 247.254 0.949 10 0 BCAERN O=S1(=O)CCC[C@@H]1c1ccc[n+]([O-])c1 ZINC000068590490 384001688 /nfs/dbraw/zinc/00/16/88/384001688.db2.gz OIAXKLZGTPQDAY-SECBINFHSA-N 0 0 213.258 0.570 10 0 BCAERN O=C(NC[C@@H]1CCCCC(=O)N1)C1CC1 ZINC000257182035 384017028 /nfs/dbraw/zinc/01/70/28/384017028.db2.gz OKCYWYGAYVHGSS-VIFPVBQESA-N 0 0 210.277 0.571 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@@H]2O)n(C)n1 ZINC000090121762 384029781 /nfs/dbraw/zinc/02/97/81/384029781.db2.gz PUDOKGLGDWDWBJ-KOLCDFICSA-N 0 0 237.303 0.619 10 0 BCAERN C[C@]([NH3+])(C(=O)[O-])c1ccc(-c2nn[nH]n2)cc1 ZINC000004676185 384074369 /nfs/dbraw/zinc/07/43/69/384074369.db2.gz OZBFBAYESADVDX-SNVBAGLBSA-N 0 0 233.231 0.125 10 0 in-vitro BCAERN O=C1[C@@H](Sc2cn[nH]n2)CCN1C1CC1 ZINC000155988894 384076264 /nfs/dbraw/zinc/07/62/64/384076264.db2.gz KJHNCRFEWRTOSQ-ZETCQYMHSA-N 0 0 224.289 0.660 10 0 BCAERN CO/C=C\C=C(C(=O)OC)C(=O)OC ZINC000038271592 384081021 /nfs/dbraw/zinc/08/10/21/384081021.db2.gz NOBNTZJTOBIOHL-XQRVVYSFSA-N 0 0 200.190 0.419 10 0 BCAERN CCO[C@]1(C(=O)Nc2cn[nH]c2)CCOC1 ZINC000401837147 384097104 /nfs/dbraw/zinc/09/71/04/384097104.db2.gz FNGBBBRCVPINOB-SNVBAGLBSA-N 0 0 225.248 0.544 10 0 BCAERN CCc1cccc(S(N)(=O)=O)c1N ZINC000039054578 384099958 /nfs/dbraw/zinc/09/99/58/384099958.db2.gz MXUOCYOEJLHSPP-UHFFFAOYSA-N 0 0 200.263 0.479 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CCSC)C1 ZINC000345496970 384101916 /nfs/dbraw/zinc/10/19/16/384101916.db2.gz YDXFODCKIITPGV-DTWKUNHWSA-N 0 0 233.333 0.348 10 0 BCAERN COCNC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000145154666 384106508 /nfs/dbraw/zinc/10/65/08/384106508.db2.gz BVOOIGDFKZWTAN-ZETCQYMHSA-N 0 0 232.280 0.620 10 0 BCAERN NNc1nc(-c2ccc(F)cc2)cc(=O)[nH]1 ZINC000072417247 384133551 /nfs/dbraw/zinc/13/35/51/384133551.db2.gz IVPVSHKPXNVQRI-UHFFFAOYSA-N 0 0 220.207 0.862 10 0 BCAERN CCONC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116414190 384133610 /nfs/dbraw/zinc/13/36/10/384133610.db2.gz NEYGLBLUJONULI-VIFPVBQESA-N 0 0 238.291 0.871 10 0 BCAERN NNc1nc(-c2ccsc2)cc(=O)[nH]1 ZINC000072417256 384133968 /nfs/dbraw/zinc/13/39/68/384133968.db2.gz JMZNIBXXZCQAHR-UHFFFAOYSA-N 0 0 208.246 0.784 10 0 BCAERN NNc1nc(-c2cccs2)cc(=O)[nH]1 ZINC000072417255 384134921 /nfs/dbraw/zinc/13/49/21/384134921.db2.gz SBOUAELTMJBORJ-UHFFFAOYSA-N 0 0 208.246 0.784 10 0 BCAERN CCO[C@]1(C(=O)NCC(F)F)CCOC1 ZINC000401850011 384122897 /nfs/dbraw/zinc/12/28/97/384122897.db2.gz LIJMQHRRBBIWBA-SECBINFHSA-N 0 0 223.219 0.563 10 0 BCAERN C[C@H](Nc1nccn(C)c1=O)[C@@H]1CCCO1 ZINC000061749881 384124770 /nfs/dbraw/zinc/12/47/70/384124770.db2.gz ICINGSDLKPCTBQ-IUCAKERBSA-N 0 0 223.276 0.760 10 0 BCAERN COC(=O)c1c(C)nn2c1nnc(C(C)=O)c2C ZINC000072416991 384132089 /nfs/dbraw/zinc/13/20/89/384132089.db2.gz CPKKVRLCIMQYQU-UHFFFAOYSA-N 0 0 248.242 0.730 10 0 BCAERN CO[C@H](C(=O)N1CC[C@H](CCO)C1)C1CC1 ZINC000472357095 533041240 /nfs/dbraw/zinc/04/12/40/533041240.db2.gz XYVVGNLWTPXSQC-KOLCDFICSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1ccc(CCN2CCOC[C@@H]2C(N)=O)cc1 ZINC000092228388 384168866 /nfs/dbraw/zinc/16/88/66/384168866.db2.gz LTMCQPPNNQFXOF-CYBMUJFWSA-N 0 0 248.326 0.724 10 0 BCAERN O=C(Nc1ccccc1)[C@H]1COC(=O)N1 ZINC000062634863 384184570 /nfs/dbraw/zinc/18/45/70/384184570.db2.gz JETROLMJAIWCBC-MRVPVSSYSA-N 0 0 206.201 0.734 10 0 BCAERN Cc1cnn(CCNC(=O)c2cnsn2)c1 ZINC000117815020 384181857 /nfs/dbraw/zinc/18/18/57/384181857.db2.gz YKUOFGCRNVCQTD-UHFFFAOYSA-N 0 0 237.288 0.473 10 0 BCAERN Cc1cncc(N[C@@H]2CCN(C)C2=O)n1 ZINC000132299678 384184233 /nfs/dbraw/zinc/18/42/33/384184233.db2.gz ZBHSEPYBBMBIMA-MRVPVSSYSA-N 0 0 206.249 0.428 10 0 BCAERN C[C@H]1C[C@H](O)CN(Cc2ccn(C)n2)C1 ZINC000334745525 384213844 /nfs/dbraw/zinc/21/38/44/384213844.db2.gz HKCLVUDCEOSNQW-ONGXEEELSA-N 0 0 209.293 0.623 10 0 BCAERN Cc1cnc(NC[C@H]2CN(C)CCO2)nc1C ZINC000133003891 384219789 /nfs/dbraw/zinc/21/97/89/384219789.db2.gz WBHHNTACGQAVMC-NSHDSACASA-N 0 0 236.319 0.836 10 0 BCAERN CC(C)[C@H]1CCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643636977 384229003 /nfs/dbraw/zinc/22/90/03/384229003.db2.gz MFBKUZCUKKOSBC-NWDGAFQWSA-N 0 0 240.347 0.869 10 0 BCAERN Cc1nnc([C@H]2CN(CC(C)(C)O)CCO2)[nH]1 ZINC000173672261 384251520 /nfs/dbraw/zinc/25/15/20/384251520.db2.gz YYUJQSXSZWTJJQ-SECBINFHSA-N 0 0 240.307 0.257 10 0 BCAERN O=C1N[C@H](c2ccccc2)N2CCOC[C@@H]12 ZINC000093884095 384276175 /nfs/dbraw/zinc/27/61/75/384276175.db2.gz JJYZRHQNUHCSGF-QWRGUYRKSA-N 0 0 218.256 0.516 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2C[C@@H]2C)CCOC1 ZINC000352536314 384305170 /nfs/dbraw/zinc/30/51/70/384305170.db2.gz COTABOGWJQQGJI-ATZCPNFKSA-N 0 0 213.277 0.564 10 0 BCAERN O=C(N[C@H]1COc2ccccc21)[C@H]1CCC(=O)N1 ZINC000074911519 384311417 /nfs/dbraw/zinc/31/14/17/384311417.db2.gz HYMFNIXQTSKNKD-ZJUUUORDSA-N 0 0 246.266 0.515 10 0 BCAERN O=C([O-])C[C@H]1C[C@@](O)(C(F)(F)F)C[NH2+]1 ZINC000012506644 384322626 /nfs/dbraw/zinc/32/26/26/384322626.db2.gz YQBFZPFORBBTIA-NJGYIYPDSA-N 0 0 213.155 0.116 10 0 BCAERN CCCS(=O)(=O)NCC(=O)C(C)C ZINC000083154072 384286105 /nfs/dbraw/zinc/28/61/05/384286105.db2.gz IJPRIGJBMQBEJO-UHFFFAOYSA-N 0 0 207.295 0.541 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(c2cc(CO)ccn2)C1 ZINC000401928610 384294434 /nfs/dbraw/zinc/29/44/34/384294434.db2.gz AYQAGIUODHILIW-MWLCHTKSSA-N 0 0 222.288 0.781 10 0 BCAERN NN[C@H](c1ccsc1)[C@@H]1COCCO1 ZINC000157272729 384303519 /nfs/dbraw/zinc/30/35/19/384303519.db2.gz ZBGHFQVEBQDUBC-DTWKUNHWSA-N 0 0 214.290 0.668 10 0 BCAERN Cc1cc(CC(=O)N2[C@@H](C)COC[C@@H]2C)[nH]n1 ZINC000120283332 384343358 /nfs/dbraw/zinc/34/33/58/384343358.db2.gz HBPFGVNPJYJRSX-UWVGGRQHSA-N 0 0 237.303 0.896 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2CCO[C@@H]2C)nn1 ZINC000134267543 384343483 /nfs/dbraw/zinc/34/34/83/384343483.db2.gz PZZWJABBJARTBF-HTQZYQBOSA-N 0 0 237.259 0.853 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cnccn1 ZINC000095075989 384350021 /nfs/dbraw/zinc/35/00/21/384350021.db2.gz PEOCVTGDFFSLEC-ZCFIWIBFSA-N 0 0 201.251 0.087 10 0 BCAERN Cc1cc(C)nc(S(=O)(=O)N(C)C)n1 ZINC000095074257 384351089 /nfs/dbraw/zinc/35/10/89/384351089.db2.gz YDNLUICHURKBKO-UHFFFAOYSA-N 0 0 215.278 0.344 10 0 BCAERN COC(=O)C[C@H](O)[C@H]1COc2ccccc2O1 ZINC000095076232 384352568 /nfs/dbraw/zinc/35/25/68/384352568.db2.gz JLLZWHABSHWSGD-GZMMTYOYSA-N 0 0 238.239 0.750 10 0 BCAERN O=C(CN1CC[C@@H](O)C1)c1ccccn1 ZINC000095077710 384353767 /nfs/dbraw/zinc/35/37/67/384353767.db2.gz CUXGYSYKOFEOFW-SECBINFHSA-N 0 0 206.245 0.331 10 0 BCAERN CCS(=O)(=O)N1CC(CC(N)=O)C1 ZINC000335590303 384355160 /nfs/dbraw/zinc/35/51/60/384355160.db2.gz CZJFYPDBUWMLDI-UHFFFAOYSA-N 0 0 206.267 0.193 10 0 BCAERN O=C(CN1CC(CO)C1)c1cccs1 ZINC000095078744 384355132 /nfs/dbraw/zinc/35/51/32/384355132.db2.gz PRIAVYLEJVTULV-UHFFFAOYSA-N 0 0 211.286 0.855 10 0 BCAERN O=C([O-])[C@@H]1CN(C(=O)c2cccs2)CC[NH2+]1 ZINC000095078108 384356455 /nfs/dbraw/zinc/35/64/55/384356455.db2.gz LZILFQMZIPXIJU-ZETCQYMHSA-N 0 0 240.284 0.247 10 0 BCAERN O=C(CN1CCC(O)CC1)c1cnccn1 ZINC000095078268 384356710 /nfs/dbraw/zinc/35/67/10/384356710.db2.gz FIPIAEVMCAJRQO-UHFFFAOYSA-N 0 0 221.260 0.116 10 0 BCAERN O=C(CN1CC(CO)C1)c1ccccn1 ZINC000095078745 384356756 /nfs/dbraw/zinc/35/67/56/384356756.db2.gz IXEKMFYYSZWVOY-UHFFFAOYSA-N 0 0 206.245 0.188 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)on1 ZINC000084447046 384398329 /nfs/dbraw/zinc/39/83/29/384398329.db2.gz HBKWHPCLYLRRIL-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN COC(=O)c1ccc2c(c1)nc1n(c2=O)CCO1 ZINC000095831032 384402767 /nfs/dbraw/zinc/40/27/67/384402767.db2.gz KDBKWBSFASGHLI-UHFFFAOYSA-N 0 0 246.222 0.576 10 0 BCAERN COc1c(N)ncnc1SC1COC1 ZINC000134968415 384405112 /nfs/dbraw/zinc/40/51/12/384405112.db2.gz HKQRRWMBCQRGKT-UHFFFAOYSA-N 0 0 213.262 0.558 10 0 BCAERN O=c1[nH]ccn2nc([C@@H]3CCOC3)cc12 ZINC000095883528 384405448 /nfs/dbraw/zinc/40/54/48/384405448.db2.gz ZNFHATFQCLOCLB-SSDOTTSWSA-N 0 0 205.217 0.527 10 0 BCAERN OCCN1C[C@@H](c2nn[nH]n2)Cc2ccccc21 ZINC000616672504 384411956 /nfs/dbraw/zinc/41/19/56/384411956.db2.gz PQMPDOSJQKAHGB-JTQLQIEISA-N 0 0 245.286 0.338 10 0 BCAERN Cc1c(C[NH2+][C@H](C)CC[S@@](C)=O)cnn1C ZINC000160164681 384389942 /nfs/dbraw/zinc/38/99/42/384389942.db2.gz CMLYBSVASBIZKH-ABKXIKBNSA-N 0 0 243.376 0.975 10 0 BCAERN O=C(NCC(C1CC1)C1CC1)[C@H]1CNC(=O)C1 ZINC000097711925 384429979 /nfs/dbraw/zinc/42/99/79/384429979.db2.gz COVDIMLOAZWJFI-SNVBAGLBSA-N 0 0 236.315 0.675 10 0 BCAERN CC1(C)CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000097711947 384430504 /nfs/dbraw/zinc/43/05/04/384430504.db2.gz XGIFBPKXNSCVAT-MRVPVSSYSA-N 0 0 210.277 0.381 10 0 BCAERN COC(=O)[C@@H]1CCCN(Cc2nonc2C)C1 ZINC000096592942 384466933 /nfs/dbraw/zinc/46/69/33/384466933.db2.gz JEITWGKDAPFVIR-SECBINFHSA-N 0 0 239.275 0.763 10 0 BCAERN COC(=O)[C@H]1CCCCN(C(N)=O)C1 ZINC000260435084 384474287 /nfs/dbraw/zinc/47/42/87/384474287.db2.gz DHZQTXXBFUUECE-ZETCQYMHSA-N 0 0 200.238 0.340 10 0 BCAERN COCC(=O)NC[C@@H]1CCO[C@H]1C(C)C ZINC000487971012 533065300 /nfs/dbraw/zinc/06/53/00/533065300.db2.gz JCWUAVBBBLFTKA-ONGXEEELSA-N 0 0 215.293 0.810 10 0 BCAERN CN(C)c1nc(Cl)nc(-n2cccn2)n1 ZINC000061535820 384481800 /nfs/dbraw/zinc/48/18/00/384481800.db2.gz LQCYWUZVXLRIEI-UHFFFAOYSA-N 0 0 224.655 0.777 10 0 BCAERN CC[C@H](C)[C@@H](O)C(=O)N[C@@H](C)C(=O)OC ZINC000238298923 384484956 /nfs/dbraw/zinc/48/49/56/384484956.db2.gz UOKUPRSUYRDFEB-BIIVOSGPSA-N 0 0 217.265 0.071 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@@H]2C[C@@H]2C2CC2)C1 ZINC000175907494 384506428 /nfs/dbraw/zinc/50/64/28/384506428.db2.gz NQBOBDDHGQDXNS-IJLUTSLNSA-N 0 0 238.331 0.479 10 0 BCAERN COC[C@H](C)C(=O)NCCCO[C@@H]1CCOC1 ZINC000150818652 384509777 /nfs/dbraw/zinc/50/97/77/384509777.db2.gz JBYJTUMNABXCGH-WDEREUQCSA-N 0 0 245.319 0.581 10 0 BCAERN Cn1cc([C@H]2CCCN2CC(N)=O)cn1 ZINC000264032177 384522075 /nfs/dbraw/zinc/52/20/75/384522075.db2.gz ASJNNLOMDMSIFM-SECBINFHSA-N 0 0 208.265 0.042 10 0 BCAERN [NH3+][C@H]1CCN(c2ccc(C(=O)[O-])cc2)C1 ZINC000050913515 384530373 /nfs/dbraw/zinc/53/03/73/384530373.db2.gz HKLWJDIRRSGAOE-VIFPVBQESA-N 0 0 206.245 0.922 10 0 BCAERN CCSCCN1CC(NC(C)=O)C1 ZINC000308260391 384544540 /nfs/dbraw/zinc/54/45/40/384544540.db2.gz MDCCTKQIEXOJKN-UHFFFAOYSA-N 0 0 202.323 0.560 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CC(=O)N2 ZINC000097759000 384555086 /nfs/dbraw/zinc/55/50/86/384555086.db2.gz FBLFHEQOJHWNMY-HTQZYQBOSA-N 0 0 226.276 0.884 10 0 BCAERN CN1CCO[C@H](CNC(=O)C2(C)CC2)C1 ZINC000151392880 384560034 /nfs/dbraw/zinc/56/00/34/384560034.db2.gz XQWUMBISABHLAN-SECBINFHSA-N 0 0 212.293 0.233 10 0 BCAERN C[C@@H](CNC(=O)C1CC=CC1)N1CCOCC1 ZINC000151103406 384539269 /nfs/dbraw/zinc/53/92/69/384539269.db2.gz YICHXSHQYNATNV-NSHDSACASA-N 0 0 238.331 0.790 10 0 BCAERN c1cn(Cc2nc(-c3cnccn3)n[nH]2)cn1 ZINC000040176248 384540515 /nfs/dbraw/zinc/54/05/15/384540515.db2.gz RSEYQYUYUGLZTI-UHFFFAOYSA-N 0 0 227.231 0.507 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000126123318 384572054 /nfs/dbraw/zinc/57/20/54/384572054.db2.gz ZOMQNYKSFHXEGP-XFWSIPNHSA-N 0 0 247.360 0.783 10 0 BCAERN Cc1cnc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)s1 ZINC000123643243 384573482 /nfs/dbraw/zinc/57/34/82/384573482.db2.gz DAUHOMKDIQHDJT-FSPLSTOPSA-N 0 0 239.300 0.915 10 0 BCAERN C[C@H]1C[C@H]1Nc1nc2c(cnn2C)c(=O)[nH]1 ZINC000309758883 384591013 /nfs/dbraw/zinc/59/10/13/384591013.db2.gz IFJYRMYILYYVCB-CAHLUQPWSA-N 0 0 219.248 0.889 10 0 BCAERN CNC(=O)N(C)[C@@H]1CCCN(c2cccnn2)C1 ZINC000172431933 384585959 /nfs/dbraw/zinc/58/59/59/384585959.db2.gz HDBRLLXNESGDMT-SNVBAGLBSA-N 0 0 249.318 0.717 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000171431809 384586438 /nfs/dbraw/zinc/58/64/38/384586438.db2.gz FLZXVMNREBFMCC-JTQLQIEISA-N 0 0 243.332 0.907 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000103355949 384609509 /nfs/dbraw/zinc/60/95/09/384609509.db2.gz BKERWLFLLBDFMS-RKDXNWHRSA-N 0 0 201.266 0.564 10 0 BCAERN Cc1nc(SCC(=O)N[C@H]2C[C@H]2C)n[nH]1 ZINC000081338544 384610714 /nfs/dbraw/zinc/61/07/14/384610714.db2.gz ACHSSNCYHMSQCO-VDTYLAMSSA-N 0 0 226.305 0.730 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@H](C)OC[C@H]1C ZINC000103373551 384612145 /nfs/dbraw/zinc/61/21/45/384612145.db2.gz VLJPZRUHZHQABP-AEJSXWLSSA-N 0 0 215.293 0.905 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@H](C)OC[C@@H]1C ZINC000103373555 384612760 /nfs/dbraw/zinc/61/27/60/384612760.db2.gz VLJPZRUHZHQABP-GUBZILKMSA-N 0 0 215.293 0.905 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccncc1F ZINC000084446499 384619197 /nfs/dbraw/zinc/61/91/97/384619197.db2.gz XGOOBLBEZDZSBQ-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](CCO)C(C)C)CCOC1 ZINC000356319475 384621211 /nfs/dbraw/zinc/62/12/11/384621211.db2.gz FVSJMOXWBHWZEJ-JQWIXIFHSA-N 0 0 245.319 0.315 10 0 BCAERN O=C(CC(F)(F)F)NCC1CC(O)C1 ZINC000084446985 384623218 /nfs/dbraw/zinc/62/32/18/384623218.db2.gz ZOBDQFYJAZVRSZ-UHFFFAOYSA-N 0 0 211.183 0.826 10 0 BCAERN O=C(NCC1CC(O)C1)c1cncc(O)c1 ZINC000084447185 384624416 /nfs/dbraw/zinc/62/44/16/384624416.db2.gz VQGHHWZZVGUXTO-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@H]1CC(=O)[O-] ZINC000300884574 384629242 /nfs/dbraw/zinc/62/92/42/384629242.db2.gz NKSPUDSAKCVNQD-UWVGGRQHSA-N 0 0 215.293 0.942 10 0 BCAERN CCN(C)C(=O)N1CC[C@H](O)[C@H](C)C1 ZINC000164598581 384591513 /nfs/dbraw/zinc/59/15/13/384591513.db2.gz UABUSZZFZOPLHM-BDAKNGLRSA-N 0 0 200.282 0.761 10 0 BCAERN CN(C)S(=O)(=O)Nc1cccc(Cl)n1 ZINC000162252813 384593327 /nfs/dbraw/zinc/59/33/27/384593327.db2.gz BGOCFUDQCZPVSK-UHFFFAOYSA-N 0 0 235.696 0.953 10 0 BCAERN COC(=O)c1cn(-c2cnccn2)cn1 ZINC000098095646 384594326 /nfs/dbraw/zinc/59/43/26/384594326.db2.gz BEHQJTHVXHPEFW-UHFFFAOYSA-N 0 0 204.189 0.449 10 0 BCAERN Cc1nc(C)c(F)c(N[C@@H](C)CC(N)=O)n1 ZINC000309774537 384598560 /nfs/dbraw/zinc/59/85/60/384598560.db2.gz PHYKESROMPAGPB-YFKPBYRVSA-N 0 0 226.255 0.908 10 0 BCAERN O=C(CN1CCC[C@H]1CO)c1ccc[nH]1 ZINC000050150338 384599366 /nfs/dbraw/zinc/59/93/66/384599366.db2.gz XGZNTXMDFOSDPY-VIFPVBQESA-N 0 0 208.261 0.654 10 0 BCAERN Nc1nnc(CCNC(=O)c2ccco2)s1 ZINC000020205844 384599759 /nfs/dbraw/zinc/59/97/59/384599759.db2.gz NPEMQEWJYHOSKF-UHFFFAOYSA-N 0 0 238.272 0.686 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCOC2)CCS1 ZINC000643679084 384664742 /nfs/dbraw/zinc/66/47/42/384664742.db2.gz JCIQSKASLVBGED-ZJUUUORDSA-N 0 0 244.360 0.186 10 0 BCAERN CC[C@H](NC(=O)C1(OC)CCCC1)C(N)=O ZINC000643867061 384644590 /nfs/dbraw/zinc/64/45/90/384644590.db2.gz LIHXLIJEDNHTFT-QMMMGPOBSA-N 0 0 228.292 0.326 10 0 BCAERN OC[C@@H](O)CSCCn1cc(Cl)cn1 ZINC000312825981 384659576 /nfs/dbraw/zinc/65/95/76/384659576.db2.gz FCDYGPPUNIASOF-MRVPVSSYSA-N 0 0 236.724 0.623 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CSC(=O)N1 ZINC000073328107 384677467 /nfs/dbraw/zinc/67/74/67/384677467.db2.gz IJTJNUJRGDOBRK-SRQIZXRXSA-N 0 0 200.263 0.336 10 0 BCAERN Cc1nc(C)c(F)c(NCCOCCO)n1 ZINC000309879262 384687178 /nfs/dbraw/zinc/68/71/78/384687178.db2.gz UQFJJIZEHWUZFN-UHFFFAOYSA-N 0 0 229.255 0.653 10 0 BCAERN Cc1ccoc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000335923736 384709932 /nfs/dbraw/zinc/70/99/32/384709932.db2.gz UAMWEFXAQBLEDZ-BDAKNGLRSA-N 0 0 236.271 0.985 10 0 BCAERN CC(=O)NCCN[C@H](C)C(=O)OC(C)(C)C ZINC000082777034 384715915 /nfs/dbraw/zinc/71/59/15/384715915.db2.gz DBMBXKHUNHVRRC-MRVPVSSYSA-N 0 0 230.308 0.442 10 0 BCAERN CC[C@@H](C)N(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000105281519 384778592 /nfs/dbraw/zinc/77/85/92/384778592.db2.gz AZUBYMREIDLBHC-MNOVXSKESA-N 0 0 243.351 0.757 10 0 BCAERN CSCC[C@H](O)C(=O)N[C@H]1C[C@@H]1C ZINC000336664175 384739768 /nfs/dbraw/zinc/73/97/68/384739768.db2.gz WWXAXZKLMMNTAU-FXQIFTODSA-N 0 0 203.307 0.625 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000648156481 384748596 /nfs/dbraw/zinc/74/85/96/384748596.db2.gz JSMFODAXDIEZGQ-DBIOUOCHSA-N 0 0 227.304 0.831 10 0 BCAERN COC[C@H](O)CCNC(=O)[C@@H]1CCC[C@H]1C ZINC000300395818 384751998 /nfs/dbraw/zinc/75/19/98/384751998.db2.gz KFSOSEWMJVNOGA-GMTAPVOTSA-N 0 0 229.320 0.936 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])C[C@H]([NH3+])C1 ZINC000076688343 384826005 /nfs/dbraw/zinc/82/60/05/384826005.db2.gz COUSEPKMLOODLP-SFYZADRCSA-N 0 0 244.291 0.655 10 0 BCAERN CCc1csc(N2CCO[C@H](CO)C2)n1 ZINC000087475223 384801155 /nfs/dbraw/zinc/80/11/55/384801155.db2.gz JLJQKOYIVZDPQQ-VIFPVBQESA-N 0 0 228.317 0.903 10 0 BCAERN C[C@@H](O)CN1CCN(CC(F)(F)F)C[C@H]1C ZINC000105823834 384803669 /nfs/dbraw/zinc/80/36/69/384803669.db2.gz UMJMTRGTPOVXIE-RKDXNWHRSA-N 0 0 240.269 0.936 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)CC(F)F ZINC000648194006 384812906 /nfs/dbraw/zinc/81/29/06/384812906.db2.gz QCLVICQSKWTKEX-SFYZADRCSA-N 0 0 236.262 0.382 10 0 BCAERN Cc1cccc(C(=O)NCC2CC(O)C2)n1 ZINC000084447098 384869783 /nfs/dbraw/zinc/86/97/83/384869783.db2.gz OHVIMPDPPZCQRG-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN CNC(=O)CNC(=O)N[C@H](C)c1cccs1 ZINC000053558236 384884599 /nfs/dbraw/zinc/88/45/99/384884599.db2.gz OXPKUUWHTXDDER-SSDOTTSWSA-N 0 0 241.316 0.854 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CC[C@H](C)O2)C1 ZINC000310109795 384843346 /nfs/dbraw/zinc/84/33/46/384843346.db2.gz FBZDHQHDSVDKMM-LNFKQOIKSA-N 0 0 243.303 0.162 10 0 BCAERN CC(C)n1cc(S(=O)(=O)NCCCO)cn1 ZINC000072239253 384844699 /nfs/dbraw/zinc/84/46/99/384844699.db2.gz RBCGIOYXRZFNHL-UHFFFAOYSA-N 0 0 247.320 0.125 10 0 BCAERN C[C@H](O)C1CCN(C(=O)[C@@H]2CSCN2)CC1 ZINC000225414256 384848294 /nfs/dbraw/zinc/84/82/94/384848294.db2.gz HJCWPMDFAWIIQB-WPRPVWTQSA-N 0 0 244.360 0.268 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2ccncc2)C1 ZINC000310117722 384848411 /nfs/dbraw/zinc/84/84/11/384848411.db2.gz HMXYQJVCZHHSCA-GHMZBOCLSA-N 0 0 236.271 0.303 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000104896646 384849017 /nfs/dbraw/zinc/84/90/17/384849017.db2.gz LEAUQXISBCPHOI-LDWIPMOCSA-N 0 0 244.250 0.708 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084226076 384849998 /nfs/dbraw/zinc/84/99/98/384849998.db2.gz DSTGUGRRMVYXMQ-PSASIEDQSA-N 0 0 223.276 0.609 10 0 BCAERN CC[C@]1(C)CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336049474 384856601 /nfs/dbraw/zinc/85/66/01/384856601.db2.gz YYHSUPUARVZARU-BXKDBHETSA-N 0 0 224.304 0.771 10 0 BCAERN O=C([C@H]1CCOC1)N1CCC[C@@H]1Cn1ccnc1 ZINC000177781355 384856776 /nfs/dbraw/zinc/85/67/76/384856776.db2.gz XGOIFNSMYYZVLY-NWDGAFQWSA-N 0 0 249.314 0.911 10 0 BCAERN NCc1noc(C(F)(F)Br)n1 ZINC000156771926 384952337 /nfs/dbraw/zinc/95/23/37/384952337.db2.gz BEHRFHZMZMCVTK-UHFFFAOYSA-N 0 0 227.996 0.973 10 0 BCAERN CCO[C@]1(C(=O)N(C)CC[C@@H](C)O)CCOC1 ZINC000401563884 384892232 /nfs/dbraw/zinc/89/22/32/384892232.db2.gz ZIOCDLATTOILEJ-ZYHUDNBSSA-N 0 0 245.319 0.411 10 0 BCAERN O=C1N[C@@H]2NC(=O)N(Cc3ccccc3)[C@@H]2N1 ZINC000148660991 384895860 /nfs/dbraw/zinc/89/58/60/384895860.db2.gz IVLKGZWCBQYQIC-BDAKNGLRSA-N 0 0 232.243 0.177 10 0 BCAERN Cc1nocc1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000402516387 384900653 /nfs/dbraw/zinc/90/06/53/384900653.db2.gz IZMTYNPLKZNZFE-WCBMZHEXSA-N 0 0 224.260 0.968 10 0 BCAERN Cc1ccnc(N[C@@H]2CCC[C@H]2C(N)=O)n1 ZINC000301658812 384907335 /nfs/dbraw/zinc/90/73/35/384907335.db2.gz LYYCQXJKCNLOPK-RKDXNWHRSA-N 0 0 220.276 0.851 10 0 BCAERN Cc1cnc(NCCC(=O)N(C)C)nc1C ZINC000301861826 384935726 /nfs/dbraw/zinc/93/57/26/384935726.db2.gz FYTULEQUJYPOET-UHFFFAOYSA-N 0 0 222.292 0.984 10 0 BCAERN Cc1ccc(CN[C@@H]2CCNC2=O)nc1 ZINC000647609316 384938527 /nfs/dbraw/zinc/93/85/27/384938527.db2.gz UKINUXGOKOXGOO-SNVBAGLBSA-N 0 0 205.261 0.368 10 0 BCAERN Cn1ccc(CN2CCO[C@H](CO)C2)c1 ZINC000128401656 384945631 /nfs/dbraw/zinc/94/56/31/384945631.db2.gz LHLTWRJDNFZGJM-NSHDSACASA-N 0 0 210.277 0.218 10 0 BCAERN COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)CN1N ZINC000085476327 384948623 /nfs/dbraw/zinc/94/86/23/384948623.db2.gz NWUBZNQZQIIAEE-YUMQZZPRSA-N 0 0 244.291 0.065 10 0 BCAERN O=S(=O)(C1CCOCC1)N1CCCC1 ZINC000057876445 384970505 /nfs/dbraw/zinc/97/05/05/384970505.db2.gz CBKGIQNPTGFJOB-UHFFFAOYSA-N 0 0 219.306 0.591 10 0 BCAERN COC(=O)[C@H](O)CNc1cc(Cl)nc(C)n1 ZINC000302158491 384974299 /nfs/dbraw/zinc/97/42/99/384974299.db2.gz NIMJLEGAOKUDMG-ZCFIWIBFSA-N 0 0 245.666 0.384 10 0 BCAERN CNc1ccccc1C(=O)N1CC(NC(C)=O)C1 ZINC000293755035 384976755 /nfs/dbraw/zinc/97/67/55/384976755.db2.gz PNDHPEYPCLWRJK-UHFFFAOYSA-N 0 0 247.298 0.689 10 0 BCAERN C[C@H](C[S@](C)=O)Nc1nccnc1N(C)C ZINC000302199024 384977930 /nfs/dbraw/zinc/97/79/30/384977930.db2.gz QLCZJGJXCUOEGJ-BCTVWOGZSA-N 0 0 242.348 0.722 10 0 BCAERN C[C@@H](C[S@@](C)=O)Nc1nccnc1N(C)C ZINC000302199027 384978807 /nfs/dbraw/zinc/97/88/07/384978807.db2.gz QLCZJGJXCUOEGJ-ZKANADHPSA-N 0 0 242.348 0.722 10 0 BCAERN CS(=O)(=O)N1CC(CNc2ccccn2)C1 ZINC000302438757 384993123 /nfs/dbraw/zinc/99/31/23/384993123.db2.gz QBTGHNKLJHZNQR-UHFFFAOYSA-N 0 0 241.316 0.385 10 0 BCAERN CC(C)(C)[C@H]1NC(=O)N([C@@H]2CCOC2)C1=O ZINC000644603894 384997148 /nfs/dbraw/zinc/99/71/48/384997148.db2.gz SAEDYWUMEJIUMU-SFYZADRCSA-N 0 0 226.276 0.742 10 0 BCAERN O=S(=O)([N-]C1CC[NH2+]CC1)C(F)(F)F ZINC000036286232 384999893 /nfs/dbraw/zinc/99/98/93/384999893.db2.gz DCHMQOZPVFTNEM-UHFFFAOYSA-N 0 0 232.227 0.178 10 0 BCAERN C[C@@H](NC(=O)Cc1cc[nH]n1)[C@@H]1CCCO1 ZINC000121062136 385010019 /nfs/dbraw/zinc/01/00/19/385010019.db2.gz MYHBWCPANVRBOM-SCZZXKLOSA-N 0 0 223.276 0.636 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1ccncn1 ZINC000072381681 385014713 /nfs/dbraw/zinc/01/47/13/385014713.db2.gz QFBXPBBFSZWXFE-JTQLQIEISA-N 0 0 241.316 0.963 10 0 BCAERN C[C@@H](O)C[C@@H]1CCCN1C(=O)[C@@H]1CCCO1 ZINC000086497292 385020456 /nfs/dbraw/zinc/02/04/56/385020456.db2.gz IVTBFCULSXSNLE-VWYCJHECSA-N 0 0 227.304 0.927 10 0 BCAERN CCN(C)C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000157039001 385057051 /nfs/dbraw/zinc/05/70/51/385057051.db2.gz NDEBRNSOAWNPES-SECBINFHSA-N 0 0 228.292 0.943 10 0 BCAERN Cc1nocc1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000402639537 385062447 /nfs/dbraw/zinc/06/24/47/385062447.db2.gz CFLGYHCODVCDLH-IONNQARKSA-N 0 0 224.260 0.968 10 0 BCAERN NS(=O)(=O)c1ccc(CSCCO)cc1 ZINC000058824840 385029531 /nfs/dbraw/zinc/02/95/31/385029531.db2.gz ICDBBEBLBVUGPF-UHFFFAOYSA-N 0 0 247.341 0.560 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccccc2)C1 ZINC000310395589 385032397 /nfs/dbraw/zinc/03/23/97/385032397.db2.gz JNQKCXKVWNKXCG-RYUDHWBXSA-N 0 0 235.283 0.908 10 0 BCAERN COC(=O)c1ccoc1CSC[C@@H](O)CO ZINC000086660221 385037971 /nfs/dbraw/zinc/03/79/71/385037971.db2.gz BZYNHWVCTIGSIG-ZETCQYMHSA-N 0 0 246.284 0.653 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCC[C@H](O)C1 ZINC000227363947 385123942 /nfs/dbraw/zinc/12/39/42/385123942.db2.gz ITVLPWSCBDFZGY-VIFPVBQESA-N 0 0 246.270 0.326 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cscn2)C1 ZINC000345547354 385127056 /nfs/dbraw/zinc/12/70/56/385127056.db2.gz TZIVCDNGDQUUNI-JGVFFNPUSA-N 0 0 242.300 0.365 10 0 BCAERN CCOCCNC(=O)[C@@]1(OCC)CCOC1 ZINC000401641360 385135754 /nfs/dbraw/zinc/13/57/54/385135754.db2.gz KEJUBBSDSRVNRW-LLVKDONJSA-N 0 0 231.292 0.335 10 0 BCAERN COC(=O)c1c(CC(C)C)nc(C)n1N ZINC000032915177 385190374 /nfs/dbraw/zinc/19/03/74/385190374.db2.gz GGAQTHYIYGBTGE-UHFFFAOYSA-N 0 0 211.265 0.890 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@H]1CCCOC1 ZINC000305068112 385191184 /nfs/dbraw/zinc/19/11/84/385191184.db2.gz NAORBYKQQRMKLF-UWVGGRQHSA-N 0 0 229.320 0.936 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H]2C[C@@H]2C)CCOC1 ZINC000401666895 385178151 /nfs/dbraw/zinc/17/81/51/385178151.db2.gz XSLBLQSQGCLESV-HOSYDEDBSA-N 0 0 227.304 0.954 10 0 BCAERN Cn1cccc1C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177534516 385256892 /nfs/dbraw/zinc/25/68/92/385256892.db2.gz FRHHLBIYIHMVHO-SECBINFHSA-N 0 0 245.286 0.882 10 0 BCAERN COc1ncccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110354211 385229081 /nfs/dbraw/zinc/22/90/81/385229081.db2.gz ZJLJXSQHUCWWTI-SSDOTTSWSA-N 0 0 235.243 0.165 10 0 BCAERN CC(C)n1nccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110367349 385230542 /nfs/dbraw/zinc/23/05/42/385230542.db2.gz ZNXJFGOBIAJINH-MRVPVSSYSA-N 0 0 236.275 0.539 10 0 BCAERN c1nc2n(n1)C[C@@H](Nc1ncccn1)CC2 ZINC000108947981 385248048 /nfs/dbraw/zinc/24/80/48/385248048.db2.gz UMPCWLWFIYXQLA-QMMMGPOBSA-N 0 0 216.248 0.495 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCCC[C@H]1CO ZINC000205624011 385250801 /nfs/dbraw/zinc/25/08/01/385250801.db2.gz GXQSOHGEMOLRES-DTWKUNHWSA-N 0 0 221.322 0.477 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCCC[C@H]1CO ZINC000205624066 385251133 /nfs/dbraw/zinc/25/11/33/385251133.db2.gz GXQSOHGEMOLRES-IUCAKERBSA-N 0 0 221.322 0.477 10 0 BCAERN OC[C@@H]1CN(Cc2nc3ccccc3o2)C[C@@H]1O ZINC000316548935 385303032 /nfs/dbraw/zinc/30/30/32/385303032.db2.gz RLYUUWARYQNUCV-ONGXEEELSA-N 0 0 248.282 0.613 10 0 BCAERN CC[C@H](Nc1cc(C)nc(C)n1)C(N)=O ZINC000292275674 385322924 /nfs/dbraw/zinc/32/29/24/385322924.db2.gz JDTYPTHVQBEJBZ-QMMMGPOBSA-N 0 0 208.265 0.769 10 0 BCAERN CC1(C)O[C@@H]2[C@@H](O)[C@@H]([C@@H]3CS3)O[C@H]2O1 ZINC000256015068 385290354 /nfs/dbraw/zinc/29/03/54/385290354.db2.gz ZBWORIXQRDHVRT-TXXZRHAASA-N 0 0 218.274 0.339 10 0 BCAERN c1cnn(C[C@@H]2CN(Cc3cocn3)CCO2)c1 ZINC000191941761 385333912 /nfs/dbraw/zinc/33/39/12/385333912.db2.gz AGEOZPQBKOISNC-LBPRGKRZSA-N 0 0 248.286 0.772 10 0 BCAERN O=C(NCC1CCSCC1)[C@H]1COCCN1 ZINC000158035734 385335024 /nfs/dbraw/zinc/33/50/24/385335024.db2.gz BIKOHMMAQCKYQD-SNVBAGLBSA-N 0 0 244.360 0.234 10 0 BCAERN C[C@]1(NC(=O)[C@@H]2CNC(=O)C2)CC=CCC1 ZINC000335355872 385346211 /nfs/dbraw/zinc/34/62/11/385346211.db2.gz JALLYAAWBHKKIA-CABZTGNLSA-N 0 0 222.288 0.738 10 0 BCAERN CON(C)C(=O)NCCn1cc(C)cn1 ZINC000192380821 385355431 /nfs/dbraw/zinc/35/54/31/385355431.db2.gz ZCGJHNNCTKRAHU-UHFFFAOYSA-N 0 0 212.253 0.394 10 0 BCAERN CNC(=O)[C@H](NC(=O)NC(C)C)C(C)C ZINC000178440538 385374326 /nfs/dbraw/zinc/37/43/26/385374326.db2.gz JFJJVHGYZJZWHN-MRVPVSSYSA-N 0 0 215.297 0.465 10 0 BCAERN Cc1cc(C(=O)N2[C@@H](C)COC[C@@H]2C)[nH]n1 ZINC000155153102 385376732 /nfs/dbraw/zinc/37/67/32/385376732.db2.gz FEZCFRRGDMZNSY-IUCAKERBSA-N 0 0 223.276 0.968 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NCc1ccon1 ZINC000309120478 385424659 /nfs/dbraw/zinc/42/46/59/385424659.db2.gz NNQRMKVIGCPALA-CBAPKCEASA-N 0 0 209.249 0.431 10 0 BCAERN CCN(CC)C(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240744 385425581 /nfs/dbraw/zinc/42/55/81/385425581.db2.gz NERJHIFKCLAAIS-MRVPVSSYSA-N 0 0 222.292 0.778 10 0 BCAERN OCC1N=NC(=S)N1[C@@H]1CCCOC1 ZINC000155659438 385404278 /nfs/dbraw/zinc/40/42/78/385404278.db2.gz SOBLHOKIMRAMQQ-ZCFIWIBFSA-N 0 0 215.278 0.411 10 0 BCAERN O=C(c1ccnnc1)N1CCN2CCCC[C@H]2C1 ZINC000178959183 385429732 /nfs/dbraw/zinc/42/97/32/385429732.db2.gz SEHNEIZYVIOHLV-LBPRGKRZSA-N 0 0 246.314 0.787 10 0 BCAERN Cn1nnc(CN2CCCC[C@@H]2c2cn[nH]c2)n1 ZINC000194445533 385435129 /nfs/dbraw/zinc/43/51/29/385435129.db2.gz JECSANWITAGISJ-SNVBAGLBSA-N 0 0 247.306 0.660 10 0 BCAERN Cn1cnc(C(=O)NC[C@H]2CCCC[C@H]2O)c1 ZINC000179539491 385470899 /nfs/dbraw/zinc/47/08/99/385470899.db2.gz JABPYJQYLQYBFR-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NCc1c[nH]nc1C ZINC000171191193 385473220 /nfs/dbraw/zinc/47/32/20/385473220.db2.gz FWSJFWJCMWNKDL-IUCAKERBSA-N 0 0 237.259 0.143 10 0 BCAERN C[NH+](C)CC(=O)N[C@H](C[NH+](C)C)c1ccccc1 ZINC000171196238 385473316 /nfs/dbraw/zinc/47/33/16/385473316.db2.gz UBDNKVNBYRBUOD-CYBMUJFWSA-N 0 0 249.358 0.967 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)cs1 ZINC000171046492 385463595 /nfs/dbraw/zinc/46/35/95/385463595.db2.gz IYIWIGUMVKPZLM-VDTYLAMSSA-N 0 0 224.285 0.985 10 0 BCAERN COC[C@H](C)C(=O)NCCC[S@](C)=O ZINC000110855821 385496495 /nfs/dbraw/zinc/49/64/95/385496495.db2.gz XTABGEIWWRMRLZ-RMLUDKJBSA-N 0 0 221.322 0.154 10 0 BCAERN COC[C@@H](C)C(=O)NCCC[S@@](C)=O ZINC000110855829 385497147 /nfs/dbraw/zinc/49/71/47/385497147.db2.gz XTABGEIWWRMRLZ-CLAHSXSESA-N 0 0 221.322 0.154 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)ccn1 ZINC000282086688 385499400 /nfs/dbraw/zinc/49/94/00/385499400.db2.gz LUQNLOCXLSGLPR-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)ccn1 ZINC000282086691 385499529 /nfs/dbraw/zinc/49/95/29/385499529.db2.gz LUQNLOCXLSGLPR-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN COC(=O)c1cnc(C)cc1C(=O)OC ZINC000196377923 385506734 /nfs/dbraw/zinc/50/67/34/385506734.db2.gz AWGIBFJPLFRNON-UHFFFAOYSA-N 0 0 209.201 0.963 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000282179859 385515806 /nfs/dbraw/zinc/51/58/06/385515806.db2.gz MXDYENYXIYEIFJ-CBAPKCEASA-N 0 0 236.275 0.115 10 0 BCAERN CC(C)n1ncnc1CN1C[C@@H](F)C[C@H]1CO ZINC000364796775 385518534 /nfs/dbraw/zinc/51/85/34/385518534.db2.gz DUYQVROYOGWDOR-UWVGGRQHSA-N 0 0 242.298 0.764 10 0 BCAERN CO[C@H]1C[C@@H](CO)[N@H+](CCSC)C1 ZINC000308255597 385552748 /nfs/dbraw/zinc/55/27/48/385552748.db2.gz IXUMEVILMUUBGO-IUCAKERBSA-N 0 0 205.323 0.431 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cncs1 ZINC000282276361 385553322 /nfs/dbraw/zinc/55/33/22/385553322.db2.gz XNJCQIKXJISNQM-NKWVEPMBSA-N 0 0 239.300 0.540 10 0 BCAERN CC(C)(O)CN1CCC(CS(C)(=O)=O)CC1 ZINC000309372513 385554339 /nfs/dbraw/zinc/55/43/39/385554339.db2.gz QHOMSEXPFRTOCE-UHFFFAOYSA-N 0 0 249.376 0.514 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCO1 ZINC000180898429 385554496 /nfs/dbraw/zinc/55/44/96/385554496.db2.gz BDOYJTIDYSSSJP-MRVPVSSYSA-N 0 0 238.243 0.562 10 0 BCAERN CC(C)NC(=O)N1CCCC[C@@H]1CO ZINC000036793760 385566615 /nfs/dbraw/zinc/56/66/15/385566615.db2.gz RBVSBNJCDGTMJC-SECBINFHSA-N 0 0 200.282 0.951 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCCN2CCC[C@@H]2C1 ZINC000062941120 385646693 /nfs/dbraw/zinc/64/66/93/385646693.db2.gz ZSNWJXKCCZDUDM-NXEZZACHSA-N 0 0 212.293 0.630 10 0 BCAERN Cc1nnsc1CN1CCO[C@H](CO)C1 ZINC000308984361 385680123 /nfs/dbraw/zinc/68/01/23/385680123.db2.gz LMQMVRWGTAEVQO-QMMMGPOBSA-N 0 0 229.305 0.040 10 0 BCAERN Cc1nnccc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000270244590 385690083 /nfs/dbraw/zinc/69/00/83/385690083.db2.gz IBOOLJVEHSPYNY-WDEREUQCSA-N 0 0 235.287 0.818 10 0 BCAERN CCN(C[C@@]1(C)O[C@H](C)CC1=O)C(C)=O ZINC000211852797 385697638 /nfs/dbraw/zinc/69/76/38/385697638.db2.gz KKHIQUZPUUVUHI-LDYMZIIASA-N 0 0 213.277 0.991 10 0 BCAERN COC(=O)[C@@H]1Cc2cccc(N)c2CN1 ZINC000211855647 385697890 /nfs/dbraw/zinc/69/78/90/385697890.db2.gz UUHYNDQHSMJRFY-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COC(=O)[C@@H](C)N[C@@H]1CCc2nccn2C1 ZINC000309583888 385714917 /nfs/dbraw/zinc/71/49/17/385714917.db2.gz RDSUMDDWIOETNN-RKDXNWHRSA-N 0 0 223.276 0.349 10 0 BCAERN Cc1ncc([C@H](N)c2ncnn2C)s1 ZINC000306967878 385730719 /nfs/dbraw/zinc/73/07/19/385730719.db2.gz NRRMLIBDSPCYCU-ZETCQYMHSA-N 0 0 209.278 0.628 10 0 BCAERN CSCC(=O)N1C[C@H](F)C[C@H]1CO ZINC000308295157 385786389 /nfs/dbraw/zinc/78/63/89/385786389.db2.gz HSWFGGBECBLTFC-RQJHMYQMSA-N 0 0 207.270 0.281 10 0 BCAERN CC(C)(C)[C@H](O)CNc1nccc(CO)n1 ZINC000336698367 385753446 /nfs/dbraw/zinc/75/34/46/385753446.db2.gz ZMYJCFHJEBPSEU-SECBINFHSA-N 0 0 225.292 0.788 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)[C@H]1C[C@@H]1C1CC1 ZINC000188917177 385762678 /nfs/dbraw/zinc/76/26/78/385762678.db2.gz ANJRKCWOKTWGNJ-IEBDPFPHSA-N 0 0 236.315 0.770 10 0 BCAERN C[C@H](CO)CCCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000230274523 385725075 /nfs/dbraw/zinc/72/50/75/385725075.db2.gz HYAVGKIUUSQRTC-GARJFASQSA-N 0 0 229.320 0.936 10 0 BCAERN Cn1ncc(C(=O)c2ccc(N)cn2)n1 ZINC000306812629 385805059 /nfs/dbraw/zinc/80/50/59/385805059.db2.gz ZSZPGBLMWMOYRX-UHFFFAOYSA-N 0 0 203.205 0.023 10 0 BCAERN CCn1nccc1C(=O)c1cnn(C)n1 ZINC000306812435 385805297 /nfs/dbraw/zinc/80/52/97/385805297.db2.gz ZEZLSDYUFKXBOY-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN CC(C)n1cc(CN[C@H]2CCCNC2=O)nn1 ZINC000336720590 385883832 /nfs/dbraw/zinc/88/38/32/385883832.db2.gz XANZQEJPEZVFON-JTQLQIEISA-N 0 0 237.307 0.227 10 0 BCAERN COC[C@@H](C)Nc1ccc2nncn2n1 ZINC000308968553 385922921 /nfs/dbraw/zinc/92/29/21/385922921.db2.gz XOCMSSKQNBAAOB-SSDOTTSWSA-N 0 0 207.237 0.571 10 0 BCAERN CC(C)C[C@@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000121637372 385860985 /nfs/dbraw/zinc/86/09/85/385860985.db2.gz STBGBQIMMTYPEG-BDAKNGLRSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1ccncc1CN1C[C@H](F)C[C@H]1C(N)=O ZINC000284519966 385872770 /nfs/dbraw/zinc/87/27/70/385872770.db2.gz DUPGNUIKLMMMNU-MNOVXSKESA-N 0 0 237.278 0.788 10 0 BCAERN Cn1c(Cl)ncc1[C@@H]1COCC1=O ZINC000575532047 385883128 /nfs/dbraw/zinc/88/31/28/385883128.db2.gz VKKZOFGMCMFOEP-YFKPBYRVSA-N 0 0 200.625 0.756 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@@H]1CC[C@@H]1O ZINC000575541438 385948206 /nfs/dbraw/zinc/94/82/06/385948206.db2.gz CNYQSCJMEVECBX-CRCLSJGQSA-N 0 0 201.251 0.136 10 0 BCAERN CNC(=O)Nc1cn[nH]c(=O)c1Br ZINC000307658509 385968300 /nfs/dbraw/zinc/96/83/00/385968300.db2.gz BJYHWXWLYSDVDX-UHFFFAOYSA-N 0 0 247.052 0.284 10 0 BCAERN C[C@@H]1CNC(=O)N(C/C=C/Cl)C1=O ZINC000307671787 385973970 /nfs/dbraw/zinc/97/39/70/385973970.db2.gz XIOQLLIPKKCRHN-YRFDSLTASA-N 0 0 202.641 0.927 10 0 BCAERN C[C@H]1CSC[C@@H]1N1CN[C@@H](C)C1=O ZINC000306848999 386021977 /nfs/dbraw/zinc/02/19/77/386021977.db2.gz MIVKJCYAJMEAGP-FXQIFTODSA-N 0 0 200.307 0.516 10 0 BCAERN COC1(C(=O)N[C@@H]2C[C@@H]2C)CCOCC1 ZINC000334421898 386029055 /nfs/dbraw/zinc/02/90/55/386029055.db2.gz BJKVJAZUPFVBQC-DTWKUNHWSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H]1CN(C2CSC2)C(=O)NC1=O ZINC000575562561 386033129 /nfs/dbraw/zinc/03/31/29/386033129.db2.gz JREKRMQOOBSRCE-YFKPBYRVSA-N 0 0 200.263 0.290 10 0 BCAERN CS[C@@H]1CC[C@H]1N1CC(=O)NC1=O ZINC000575564351 386057757 /nfs/dbraw/zinc/05/77/57/386057757.db2.gz BKALBBVYGKCCOT-PHDIDXHHSA-N 0 0 200.263 0.432 10 0 BCAERN Cn1cnc2c1ncnc2N1CC[C@@H](CCO)C1 ZINC000608088706 386068046 /nfs/dbraw/zinc/06/80/46/386068046.db2.gz MUXJMPMWBOJXML-VIFPVBQESA-N 0 0 247.302 0.572 10 0 BCAERN Cn1cnc2c1ncnc2N1CC[C@H](CCO)C1 ZINC000608088705 386069169 /nfs/dbraw/zinc/06/91/69/386069169.db2.gz MUXJMPMWBOJXML-SECBINFHSA-N 0 0 247.302 0.572 10 0 BCAERN CSC1([C@H]2NNC(=O)[C@@H]2C)CCC1 ZINC000575566716 386084829 /nfs/dbraw/zinc/08/48/29/386084829.db2.gz KLKDLAWYMAXCPY-RQJHMYQMSA-N 0 0 200.307 0.911 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@@H]1CCC(C)(C)C1 ZINC000162615480 386092372 /nfs/dbraw/zinc/09/23/72/386092372.db2.gz VVYREUAHLKLOFN-HTQZYQBOSA-N 0 0 227.308 0.738 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1C(F)(F)F ZINC000616648442 386166802 /nfs/dbraw/zinc/16/68/02/386166802.db2.gz MESFBTIVRWJYRI-LURJTMIESA-N 0 0 247.238 0.599 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1c1cn[nH]n1 ZINC000616648457 386167676 /nfs/dbraw/zinc/16/76/76/386167676.db2.gz VOPQGTSQJSOWSL-SECBINFHSA-N 0 0 240.263 0.725 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cncnc1 ZINC000616599128 386192375 /nfs/dbraw/zinc/19/23/75/386192375.db2.gz OSONIXDJSCKRGU-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN COC[C@H]1CN(C(=O)OC(C)C)CCO1 ZINC000496890832 533165275 /nfs/dbraw/zinc/16/52/75/533165275.db2.gz FZAWMTPLOKAINP-SECBINFHSA-N 0 0 217.265 0.879 10 0 BCAERN CC(C)n1ccnc1CN(CCO)C[C@H](C)O ZINC000289379465 386293320 /nfs/dbraw/zinc/29/33/20/386293320.db2.gz CCZAEMGBKSOCNZ-NSHDSACASA-N 0 0 241.335 0.639 10 0 BCAERN O=C1CCN(Cc2cccnn2)C(=O)C1 ZINC000236406392 386265007 /nfs/dbraw/zinc/26/50/07/386265007.db2.gz KDVLRAIIVOBYGG-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN Cc1ccnc(CN2CC[C@H](CCO)C2)n1 ZINC000336706516 386391804 /nfs/dbraw/zinc/39/18/04/386391804.db2.gz RWDJQAQDHQVFLJ-LLVKDONJSA-N 0 0 221.304 0.989 10 0 BCAERN Cc1ccnc(CN2CC[C@@H](CCO)C2)n1 ZINC000336706520 386393206 /nfs/dbraw/zinc/39/32/06/386393206.db2.gz RWDJQAQDHQVFLJ-NSHDSACASA-N 0 0 221.304 0.989 10 0 BCAERN CN=[S@@](C)(=O)c1ncccc1C(=O)OC ZINC000521399790 386434172 /nfs/dbraw/zinc/43/41/72/386434172.db2.gz OVIJWESLXQQAKH-HNNXBMFYSA-N 0 0 228.273 0.955 10 0 BCAERN COC(=O)[C@@H]1NC(=O)C[C@@H]1C(F)(F)F ZINC000238352187 386469542 /nfs/dbraw/zinc/46/95/42/386469542.db2.gz FGLVXXYZFXCUQL-WVZVXSGGSA-N 0 0 211.139 0.226 10 0 BCAERN C[C@H](NC(=O)c1cccc(=O)[nH]1)[C@@H]1CCCO1 ZINC000227878466 386519722 /nfs/dbraw/zinc/51/97/22/386519722.db2.gz USXKDSRWPJZGFI-WPRPVWTQSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ccc[nH]c1=O ZINC000399206386 386454949 /nfs/dbraw/zinc/45/49/49/386454949.db2.gz PBHSKYYPELMFDT-IUCAKERBSA-N 0 0 236.271 0.773 10 0 BCAERN Cc1c(N)cccc1N1C(=O)CNC1=O ZINC000238856609 386537645 /nfs/dbraw/zinc/53/76/45/386537645.db2.gz WMFIDCIVGZTWIH-UHFFFAOYSA-N 0 0 205.217 0.633 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCCN(C)C1 ZINC000053245859 386545013 /nfs/dbraw/zinc/54/50/13/386545013.db2.gz ZFCYZMINBKRUHM-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN COC[C@H](O)CN(C)c1nccc(C)n1 ZINC000061859782 386550783 /nfs/dbraw/zinc/55/07/83/386550783.db2.gz GTGCAOHHUJPRCC-SECBINFHSA-N 0 0 211.265 0.229 10 0 BCAERN Cc1ccc([C@@H](C)NCc2nnnn2C)o1 ZINC000336782269 386623863 /nfs/dbraw/zinc/62/38/63/386623863.db2.gz XCYCPXDPBRCEHP-MRVPVSSYSA-N 0 0 221.264 0.962 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@H](O)CC1 ZINC000339785083 386633107 /nfs/dbraw/zinc/63/31/07/386633107.db2.gz YYBHSINSWXWUMF-JTQLQIEISA-N 0 0 239.323 0.601 10 0 BCAERN Cn1cnc2c1CCN(C(=O)[C@H]1CCCO1)C2 ZINC000366689474 386645962 /nfs/dbraw/zinc/64/59/62/386645962.db2.gz TZFSRKMWPHAKID-LLVKDONJSA-N 0 0 235.287 0.484 10 0 BCAERN Cn1cnc2c1CCN(C(=O)[C@@H]1CCCO1)C2 ZINC000366689475 386645974 /nfs/dbraw/zinc/64/59/74/386645974.db2.gz TZFSRKMWPHAKID-NSHDSACASA-N 0 0 235.287 0.484 10 0 BCAERN OC[C@]1(Nc2cncc(Cl)n2)CCOC1 ZINC000307398631 386609671 /nfs/dbraw/zinc/60/96/71/386609671.db2.gz UIBGSFXXLBGCCM-SECBINFHSA-N 0 0 229.667 0.693 10 0 BCAERN CSC1(CNc2ncnc(N)n2)CC1 ZINC000307481832 386681314 /nfs/dbraw/zinc/68/13/14/386681314.db2.gz QBBUIWLSDHCXQJ-UHFFFAOYSA-N 0 0 211.294 0.761 10 0 BCAERN C[C@@H]1CSC[C@@H]1N1C(=O)CN[C@@H]1C ZINC000307506303 386698987 /nfs/dbraw/zinc/69/89/87/386698987.db2.gz QOUHEQXCSVSMMP-CSMHCCOUSA-N 0 0 200.307 0.516 10 0 BCAERN CCCC(=O)N1CC[C@@H](n2ccnn2)C1 ZINC000585321013 386756721 /nfs/dbraw/zinc/75/67/21/386756721.db2.gz BRUTXWZHFYWGKF-SECBINFHSA-N 0 0 208.265 0.852 10 0 BCAERN O=C(NCC[C@@H](O)CO)OCc1ccccc1 ZINC000084306265 386785773 /nfs/dbraw/zinc/78/57/73/386785773.db2.gz PTQUXYVTTVBQJJ-LLVKDONJSA-N 0 0 239.271 0.656 10 0 BCAERN Cc1nnc([C@H]2CCCS2(=O)=O)[nH]1 ZINC000575453103 386817407 /nfs/dbraw/zinc/81/74/07/386817407.db2.gz ASNSIAOXVNHTPM-ZCFIWIBFSA-N 0 0 201.251 0.363 10 0 BCAERN CNc1cc(C)c(S(N)(=O)=O)cc1OC ZINC000049588312 386805701 /nfs/dbraw/zinc/80/57/01/386805701.db2.gz ZZYBNTVQMHXADJ-UHFFFAOYSA-N 0 0 230.289 0.693 10 0 BCAERN CC(C)n1nnnc1C[NH2+][C@@](C)(CO)C(C)C ZINC000352880845 386851564 /nfs/dbraw/zinc/85/15/64/386851564.db2.gz INFNRAVCZKTASW-NSHDSACASA-N 0 0 241.339 0.751 10 0 BCAERN Cc1cnc(N(C)Cc2ncnn2C)nc1 ZINC000301828911 386881117 /nfs/dbraw/zinc/88/11/17/386881117.db2.gz GLYMWEIPVQOCTF-UHFFFAOYSA-N 0 0 218.264 0.550 10 0 BCAERN Cc1nc(CN(C)c2nccc(N(C)C)n2)no1 ZINC000302151775 386908020 /nfs/dbraw/zinc/90/80/20/386908020.db2.gz HXLNLAXRSOBXDH-UHFFFAOYSA-N 0 0 248.290 0.870 10 0 BCAERN C[C@H](O)CCNc1nccnc1N(C)C ZINC000302178243 386911434 /nfs/dbraw/zinc/91/14/34/386911434.db2.gz CUZXDPSCMLDKOL-QMMMGPOBSA-N 0 0 210.281 0.725 10 0 BCAERN CCS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398766772 386988670 /nfs/dbraw/zinc/98/86/70/386988670.db2.gz FEPVMRXEQDQBPW-IVZWLZJFSA-N 0 0 233.333 0.429 10 0 BCAERN Cc1cnn(CCNC(=O)c2cnn(C)c2)c1 ZINC000117814093 387030082 /nfs/dbraw/zinc/03/00/82/387030082.db2.gz AHFAINMLWCMKGB-UHFFFAOYSA-N 0 0 233.275 0.355 10 0 BCAERN NS(=O)(=O)C1([C@H]2CCCOC2)CC1 ZINC000575459215 387035394 /nfs/dbraw/zinc/03/53/94/387035394.db2.gz IBDQGRMKEHFXTI-ZETCQYMHSA-N 0 0 205.279 0.234 10 0 BCAERN O=C(Nc1ccns1)[C@@H]1CSCN1 ZINC000575459121 387036633 /nfs/dbraw/zinc/03/66/33/387036633.db2.gz NHLDJHFAVKBWPY-YFKPBYRVSA-N 0 0 215.303 0.744 10 0 BCAERN Cn1cc(-c2nsnc2Cl)nn1 ZINC000575460818 387038463 /nfs/dbraw/zinc/03/84/63/387038463.db2.gz VKANNOWVIXMPPX-UHFFFAOYSA-N 0 0 201.642 0.987 10 0 BCAERN Nc1nc(Cl)nc([C@@H]2CCCO2)n1 ZINC000137369547 387044660 /nfs/dbraw/zinc/04/46/60/387044660.db2.gz WRHNIQSFRAJMQB-BYPYZUCNSA-N 0 0 200.629 0.959 10 0 BCAERN C[C@@H]1SCCN(C(=O)[C@H]2CNC(=O)C2)[C@H]1C ZINC000118290705 387051190 /nfs/dbraw/zinc/05/11/90/387051190.db2.gz ZIENWDUBQAZDRX-XHNCKOQMSA-N 0 0 242.344 0.475 10 0 BCAERN O=C(NC1Cc2ccccc2C1)[C@H]1CNC(=O)C1 ZINC000185732128 387057724 /nfs/dbraw/zinc/05/77/24/387057724.db2.gz ADLQZIJWINYGAD-LLVKDONJSA-N 0 0 244.294 0.406 10 0 BCAERN Cn1nnc2c1C[C@H](C(F)(F)F)NC2 ZINC000575434116 387058176 /nfs/dbraw/zinc/05/81/76/387058176.db2.gz KVXOEYUZIWEJMC-ZCFIWIBFSA-N 0 0 206.171 0.392 10 0 BCAERN CCn1nnc2c1C[C@@H](C(F)(F)F)NC2 ZINC000575434031 387058365 /nfs/dbraw/zinc/05/83/65/387058365.db2.gz FIMCJYBVAZOOAY-ZETCQYMHSA-N 0 0 220.198 0.875 10 0 BCAERN CCOCCN1CCN(C(=O)COC)C[C@@H]1C ZINC000117281470 387015306 /nfs/dbraw/zinc/01/53/06/387015306.db2.gz QXSUZVPEEWDVQM-NSHDSACASA-N 0 0 244.335 0.202 10 0 BCAERN Cn1ncc(NC(N)N=O)c1Br ZINC000575458858 387028533 /nfs/dbraw/zinc/02/85/33/387028533.db2.gz ZWEDWUNPZOALMN-UHFFFAOYSA-N 0 0 234.057 0.508 10 0 BCAERN Brc1ccc(N2CCCN2)nn1 ZINC000575468491 387074989 /nfs/dbraw/zinc/07/49/89/387074989.db2.gz AGHNTMHQHKWUBV-UHFFFAOYSA-N 0 0 229.081 0.954 10 0 BCAERN CCS(=O)(=O)CCN1CCN2CCC[C@H]2C1 ZINC000246359865 387078320 /nfs/dbraw/zinc/07/83/20/387078320.db2.gz KYXSKENBNBVGCF-NSHDSACASA-N 0 0 246.376 0.201 10 0 BCAERN C[C@H](NC(=S)NN)c1cscn1 ZINC000575469198 387089732 /nfs/dbraw/zinc/08/97/32/387089732.db2.gz NLASWMJQHAPGCO-BYPYZUCNSA-N 0 0 202.308 0.542 10 0 BCAERN O=c1c2c[nH]nc2[nH]cc1Br ZINC000575436061 387098944 /nfs/dbraw/zinc/09/89/44/387098944.db2.gz BUJRFYNNIWRBJS-UHFFFAOYSA-N 0 0 214.022 0.965 10 0 BCAERN COC(=O)C[C@H]1CN([C@@H]2CCOC2)CCO1 ZINC000157239167 387117381 /nfs/dbraw/zinc/11/73/81/387117381.db2.gz ZKRZOFDMHKTUPB-ZJUUUORDSA-N 0 0 229.276 0.039 10 0 BCAERN Cc1c(CNC(=O)[C@@H]2CC[C@H](C)O2)cnn1C ZINC000119303260 387118922 /nfs/dbraw/zinc/11/89/22/387118922.db2.gz RRYWYCLIMKUISN-KWQFWETISA-N 0 0 237.303 0.912 10 0 BCAERN CCOCCNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000071926796 387123159 /nfs/dbraw/zinc/12/31/59/387123159.db2.gz BGLNARUZIIFWOE-ZJUUUORDSA-N 0 0 230.308 0.890 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000228728041 387124388 /nfs/dbraw/zinc/12/43/88/387124388.db2.gz WCOLTECWTGMYFT-RKDXNWHRSA-N 0 0 213.277 0.252 10 0 BCAERN CCN(CC)[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000107190035 387153294 /nfs/dbraw/zinc/15/32/94/387153294.db2.gz KJXLYHDXKHEUBR-BDAKNGLRSA-N 0 0 200.282 0.391 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1cnccc1C ZINC000135558329 387157550 /nfs/dbraw/zinc/15/75/50/387157550.db2.gz VKKCYLYDNCAYRO-VHSXEESVSA-N 0 0 224.260 0.314 10 0 BCAERN O=c1cc(C(F)F)nc2n1CCNC2 ZINC000536949891 387160265 /nfs/dbraw/zinc/16/02/65/387160265.db2.gz CJDKHVGIIRDJHZ-UHFFFAOYSA-N 0 0 201.176 0.284 10 0 BCAERN CCOC(=O)Cc1cc(=O)n2c(n1)CC[C@@H]2C ZINC000536950976 387163337 /nfs/dbraw/zinc/16/33/37/387163337.db2.gz MWMHKFHUHFCHJC-QMMMGPOBSA-N 0 0 236.271 0.856 10 0 BCAERN CC[C@H]1CCCCN(S(N)(=O)=O)C1 ZINC000575589510 387193209 /nfs/dbraw/zinc/19/32/09/387193209.db2.gz HDXZXIDWECVELJ-QMMMGPOBSA-N 0 0 206.311 0.702 10 0 BCAERN CCCS(=O)(=O)N1[C@@H]2CCCO[C@@H]21 ZINC000536951415 387163836 /nfs/dbraw/zinc/16/38/36/387163836.db2.gz VJYLBLDCPMQXFH-WGTSGOJVSA-N 0 0 205.279 0.547 10 0 BCAERN O[C@@]1(Cc2nc(C3CC3)no2)CCOC1 ZINC000536952587 387165995 /nfs/dbraw/zinc/16/59/95/387165995.db2.gz CZMMISWCMSTTGG-SNVBAGLBSA-N 0 0 210.233 0.641 10 0 BCAERN CCCN(CC)[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000536957473 387170328 /nfs/dbraw/zinc/17/03/28/387170328.db2.gz DQLRCEZNWXXNOG-VHSXEESVSA-N 0 0 214.309 0.781 10 0 BCAERN C[C@H]1C[C@H](C(=O)NC(CO)CO)CC(C)(C)C1 ZINC000119499993 387137925 /nfs/dbraw/zinc/13/79/25/387137925.db2.gz MJAAPMNDGPDZHV-UWVGGRQHSA-N 0 0 243.347 0.918 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2nc(C)c(C)o2)C1 ZINC000284751569 387217481 /nfs/dbraw/zinc/21/74/81/387217481.db2.gz YYQWSPUPMNJOTI-WDEREUQCSA-N 0 0 240.303 0.873 10 0 BCAERN Cc1c(Cl)ncnc1N[C@@H]1COC[C@H]1O ZINC000306499360 387219860 /nfs/dbraw/zinc/21/98/60/387219860.db2.gz JFTBZNYMHDXGCZ-RNFRBKRXSA-N 0 0 229.667 0.610 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C=C(C)C)C1 ZINC000284819897 387229339 /nfs/dbraw/zinc/22/93/39/387229339.db2.gz MEMDBSVCQUVSOS-VHSXEESVSA-N 0 0 213.277 0.561 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CCN(CCO)CC1 ZINC000230159462 387238845 /nfs/dbraw/zinc/23/88/45/387238845.db2.gz QTGSZDDQVWRQNP-NWDGAFQWSA-N 0 0 240.347 0.559 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@@]1(O)CCOC1 ZINC000230175569 387240895 /nfs/dbraw/zinc/24/08/95/387240895.db2.gz UJIWEEXUKLFZRJ-SCVCMEIPSA-N 0 0 227.304 0.690 10 0 BCAERN CCN1CCCN(C(=O)[C@H](C)COC)CC1=O ZINC000188074095 387248674 /nfs/dbraw/zinc/24/86/74/387248674.db2.gz NRWRXWWAFHPIQD-SNVBAGLBSA-N 0 0 242.319 0.350 10 0 BCAERN Cc1ccc(CN2CCOC[C@H]2C(N)=O)c(C)n1 ZINC000187394595 387195386 /nfs/dbraw/zinc/19/53/86/387195386.db2.gz YEHAGKQWOXNPGN-LBPRGKRZSA-N 0 0 249.314 0.385 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCCSCCCO ZINC000161674158 387255642 /nfs/dbraw/zinc/25/56/42/387255642.db2.gz JAEXMKUYNKRFHI-ZJUUUORDSA-N 0 0 247.360 0.643 10 0 BCAERN CC(C)(C)NC(=O)CN1C[C@@H](F)C[C@H]1CO ZINC000368423120 387265377 /nfs/dbraw/zinc/26/53/77/387265377.db2.gz AXKXRJVASHAOMV-IUCAKERBSA-N 0 0 232.299 0.306 10 0 BCAERN CO[C@H](C)CN(C(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000353894892 387292496 /nfs/dbraw/zinc/29/24/96/387292496.db2.gz KESCMXZQFSHTMS-ZJUUUORDSA-N 0 0 242.319 0.394 10 0 BCAERN CCn1ncnc1I ZINC000575600139 387357184 /nfs/dbraw/zinc/35/71/84/387357184.db2.gz OXAREWFWTBTPAZ-UHFFFAOYSA-N 0 0 223.017 0.903 10 0 BCAERN OCCOc1ccc(Br)nn1 ZINC000575595819 387333129 /nfs/dbraw/zinc/33/31/29/387333129.db2.gz VGOBWWCETCESSN-UHFFFAOYSA-N 0 0 219.038 0.610 10 0 BCAERN C[C@@H]1OCC[C@H]1NS(=O)(=O)c1ccccn1 ZINC000121431809 387348925 /nfs/dbraw/zinc/34/89/25/387348925.db2.gz XFCZCRISEYIRGZ-DTWKUNHWSA-N 0 0 242.300 0.537 10 0 BCAERN O=C1NCCN[C@]12CCCSCC2 ZINC000575518331 387437519 /nfs/dbraw/zinc/43/75/19/387437519.db2.gz MSEJMEZXNMFODM-VIFPVBQESA-N 0 0 200.307 0.362 10 0 BCAERN CNC(=O)CNc1cnn(C)c1Cl ZINC000575521110 387449489 /nfs/dbraw/zinc/44/94/89/387449489.db2.gz NGMSEUZHLIJRID-UHFFFAOYSA-N 0 0 202.645 0.231 10 0 BCAERN O=C1OCCN(CCO)[C@@H]1Cc1ccccc1 ZINC000584626110 387503880 /nfs/dbraw/zinc/50/38/80/387503880.db2.gz PGSVWTORQNUPCW-GFCCVEGCSA-N 0 0 235.283 0.449 10 0 BCAERN Nc1ccc2nc(N)[nH]c(=O)c2c1Cl ZINC000005646714 387505688 /nfs/dbraw/zinc/50/56/88/387505688.db2.gz NBZYJPVWAIGHSG-UHFFFAOYSA-N 0 0 210.624 0.741 10 0 BCAERN COc1cc(COCCO)cc(OC)c1O ZINC000584635014 387506590 /nfs/dbraw/zinc/50/65/90/387506590.db2.gz DPSFRPZXWIEGSE-UHFFFAOYSA-N 0 0 228.244 0.918 10 0 BCAERN CCOCCNc1nccnc1N(C)C ZINC000302199061 387522663 /nfs/dbraw/zinc/52/26/63/387522663.db2.gz QNTLZZWYEAYURZ-UHFFFAOYSA-N 0 0 210.281 0.991 10 0 BCAERN CC(C)CNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104776708 387524943 /nfs/dbraw/zinc/52/49/43/387524943.db2.gz XUWIKWMBRAKAFX-SNVBAGLBSA-N 0 0 229.324 0.272 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(N)c1O ZINC000575726323 387463696 /nfs/dbraw/zinc/46/36/96/387463696.db2.gz NYYIFBLIYZJUEU-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN C[C@]12CCCC[C@@H]1CN2S(N)(=O)=O ZINC000575539798 387584190 /nfs/dbraw/zinc/58/41/90/387584190.db2.gz FFEJELQEOFAQEI-SFYZADRCSA-N 0 0 204.295 0.454 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cccnn1 ZINC000527531569 387603250 /nfs/dbraw/zinc/60/32/50/387603250.db2.gz DKCMHQANFDFLSW-DTWKUNHWSA-N 0 0 221.260 0.510 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1CCCC1)[C@H]1CCCO1 ZINC000035735901 387552394 /nfs/dbraw/zinc/55/23/94/387552394.db2.gz CWVGONCBXZHCOP-WDEREUQCSA-N 0 0 226.320 0.766 10 0 BCAERN C[C@H](NC(=O)c1ccc2[nH]cnc2c1)C(N)=O ZINC000035148474 387555710 /nfs/dbraw/zinc/55/57/10/387555710.db2.gz PFFXTGQCXPYLBQ-LURJTMIESA-N 0 0 232.243 0.167 10 0 BCAERN C[C@@H]1CC[C@@H](N(C)C(N)N=N)CS1 ZINC000575535326 387575274 /nfs/dbraw/zinc/57/52/74/387575274.db2.gz STRWSZNCJRBONG-RNFRBKRXSA-N 0 0 202.327 0.600 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2n[nH]cc2C)C1 ZINC000356331579 387645284 /nfs/dbraw/zinc/64/52/84/387645284.db2.gz FCJSSCIOXYLUTF-NXEZZACHSA-N 0 0 225.292 0.300 10 0 BCAERN C[C@@H]1COC[C@@H]1C1N=NC(=S)N1N ZINC000575549995 387650785 /nfs/dbraw/zinc/65/07/85/387650785.db2.gz RHIFDCMPZVPVNP-UHNVWZDZSA-N 0 0 200.267 0.031 10 0 BCAERN C[C@@H]1C[C@@]1(C)NC(=O)[C@H]1CSCN1 ZINC000575551510 387650879 /nfs/dbraw/zinc/65/08/79/387650879.db2.gz ZALZTKWIFMFBDN-ZXFLCMHBSA-N 0 0 200.307 0.564 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)CC(C)=O)CCOC1 ZINC000356400545 387653976 /nfs/dbraw/zinc/65/39/76/387653976.db2.gz VJMUQCDAKCNVMN-KCJUWKMLSA-N 0 0 229.276 0.276 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1CC(=O)NC1=O ZINC000575564350 387705732 /nfs/dbraw/zinc/70/57/32/387705732.db2.gz BKALBBVYGKCCOT-NTSWFWBYSA-N 0 0 200.263 0.432 10 0 BCAERN O=Cc1nnc([C@H]2COCCO2)s1 ZINC000575565191 387727935 /nfs/dbraw/zinc/72/79/35/387727935.db2.gz ABYSADXDNXGHPI-RXMQYKEDSA-N 0 0 200.219 0.439 10 0 BCAERN CSC1([C@@H]2NNC(=O)[C@@H]2C)CCC1 ZINC000575566709 387733125 /nfs/dbraw/zinc/73/31/25/387733125.db2.gz KLKDLAWYMAXCPY-RNFRBKRXSA-N 0 0 200.307 0.911 10 0 BCAERN CSC1([C@H]2NNC(=O)[C@H]2C)CCC1 ZINC000575566707 387734036 /nfs/dbraw/zinc/73/40/36/387734036.db2.gz KLKDLAWYMAXCPY-BQBZGAKWSA-N 0 0 200.307 0.911 10 0 BCAERN CC[C@H](C)NC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000441207315 387738633 /nfs/dbraw/zinc/73/86/33/387738633.db2.gz LMBOPNITJIOMDH-YIZRAAEISA-N 0 0 227.308 0.751 10 0 BCAERN O=C1NC(=S)N[C@@]12CCCSCC2 ZINC000575570545 387739665 /nfs/dbraw/zinc/73/96/65/387739665.db2.gz XSTSURDHGAHGOR-MRVPVSSYSA-N 0 0 216.331 0.647 10 0 BCAERN O=c1[nH]nc2[nH]cc(Br)nc1-2 ZINC000575625304 387821758 /nfs/dbraw/zinc/82/17/58/387821758.db2.gz PVGJOSRYTWXEHB-UHFFFAOYSA-N 0 0 215.010 0.821 10 0 BCAERN Cc1ccccc1[C@@H]1C[C@H]2C(=O)NCCN2N1 ZINC000575627307 387825450 /nfs/dbraw/zinc/82/54/50/387825450.db2.gz UYSKZAOJRPVHKX-RYUDHWBXSA-N 0 0 231.299 0.745 10 0 BCAERN COC(=O)c1cc(N)c([N+](=O)[O-])c(OC)c1 ZINC000575639472 387835710 /nfs/dbraw/zinc/83/57/10/387835710.db2.gz HHZXJLNXGIKLCV-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(O)c(N)cc1[N+](=O)[O-] ZINC000575639582 387837297 /nfs/dbraw/zinc/83/72/97/387837297.db2.gz JOBHWPKCYSURHC-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1cc([N+](=O)[O-])cc(O)c1N ZINC000575640739 387839734 /nfs/dbraw/zinc/83/97/34/387839734.db2.gz OVQQMDABVNUIHK-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)cc1O ZINC000575640765 387840143 /nfs/dbraw/zinc/84/01/43/387840143.db2.gz PGQXCUYHKPDWAM-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1c(N)c(OC)ccc1[N+](=O)[O-] ZINC000575639841 387841255 /nfs/dbraw/zinc/84/12/55/387841255.db2.gz KXESAQUTKTXZBT-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@@H](CO)C1)C1CC1 ZINC000162016604 387847896 /nfs/dbraw/zinc/84/78/96/387847896.db2.gz HKEZENFPNFYKTR-PSASIEDQSA-N 0 0 213.277 0.252 10 0 BCAERN CCOc1cc(C=O)cc(C#N)c1C(N)=O ZINC000575643785 387868477 /nfs/dbraw/zinc/86/84/77/387868477.db2.gz JAZUEDXSYDREEB-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN Cn1cncc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000236077066 387872722 /nfs/dbraw/zinc/87/27/22/387872722.db2.gz VGAZORJDVBQMFJ-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN COc1cc(C#N)c(CO)cc1[N+](=O)[O-] ZINC000575650813 387891504 /nfs/dbraw/zinc/89/15/04/387891504.db2.gz ZYIYLJJEXSHIEP-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc(CO)cc([N+](=O)[O-])c1C#N ZINC000575648348 387893250 /nfs/dbraw/zinc/89/32/50/387893250.db2.gz PLLHERPCTHECGK-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CC(C)OC(=O)NCCNC(=O)C(C)C ZINC000393215733 387876247 /nfs/dbraw/zinc/87/62/47/387876247.db2.gz MLTAYMSPYDBGKQ-UHFFFAOYSA-N 0 0 216.281 0.893 10 0 BCAERN CS[C@@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000194610401 387885045 /nfs/dbraw/zinc/88/50/45/387885045.db2.gz CWDRVAILUOPAPU-IUCAKERBSA-N 0 0 232.349 0.185 10 0 BCAERN CC(C)CCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000194625629 387887341 /nfs/dbraw/zinc/88/73/41/387887341.db2.gz FRPDUYUDMXYFJR-LLVKDONJSA-N 0 0 228.336 0.869 10 0 BCAERN CN1CCO[C@H](CNC(=O)CC(F)(F)F)C1 ZINC000194613417 387887929 /nfs/dbraw/zinc/88/79/29/387887929.db2.gz MLWNLBFPFLRCKD-SSDOTTSWSA-N 0 0 240.225 0.386 10 0 BCAERN CCc1nnc(CN(C)C[C@H]2CCCO2)n1C ZINC000195431824 387913877 /nfs/dbraw/zinc/91/38/77/387913877.db2.gz WZEGCHWMCHDJQC-SNVBAGLBSA-N 0 0 238.335 0.988 10 0 BCAERN CC(C)CS(=O)(=O)Cc1nnnn1C(C)C ZINC000195426257 387914408 /nfs/dbraw/zinc/91/44/08/387914408.db2.gz OKQANNYXGCNXPU-UHFFFAOYSA-N 0 0 246.336 0.825 10 0 BCAERN CCc1nnc(CN2C[C@H](F)C[C@@H]2CO)o1 ZINC000444765095 387925949 /nfs/dbraw/zinc/92/59/49/387925949.db2.gz IENIPLDDHXNUEG-HTQZYQBOSA-N 0 0 229.255 0.537 10 0 BCAERN COCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000243321805 387939189 /nfs/dbraw/zinc/93/91/89/387939189.db2.gz LNSKZYATLSAGJJ-RKDXNWHRSA-N 0 0 201.266 0.659 10 0 BCAERN C[C@@H](CCO)Nc1nnc(Cl)c(N)n1 ZINC000306314805 387963535 /nfs/dbraw/zinc/96/35/35/387963535.db2.gz QCOKGTPFCBSMRP-BYPYZUCNSA-N 0 0 217.660 0.290 10 0 BCAERN CC(C)OCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000347427471 387976901 /nfs/dbraw/zinc/97/69/01/387976901.db2.gz LUYBFUBWLQNICW-IUCAKERBSA-N 0 0 219.256 0.343 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000246090422 388008777 /nfs/dbraw/zinc/00/87/77/388008777.db2.gz JTRUTKOBHGCBDJ-LPEHRKFASA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(N)nc1 ZINC000169040468 388011605 /nfs/dbraw/zinc/01/16/05/388011605.db2.gz UOZLOPNGUIRERV-CBAPKCEASA-N 0 0 221.260 0.571 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(C)C ZINC000246271612 388025955 /nfs/dbraw/zinc/02/59/55/388025955.db2.gz YUNHZUWONYKMJF-KXUCPTDWSA-N 0 0 242.319 0.441 10 0 BCAERN C[C@H](CN1C[C@H](C)O[C@@H](C)C1)CS(C)(=O)=O ZINC000161961501 388029020 /nfs/dbraw/zinc/02/90/20/388029020.db2.gz XTNHRNAGBXJXNH-VWYCJHECSA-N 0 0 249.376 0.776 10 0 BCAERN CCCN1CCc2nc(N)nc(N)c2C1 ZINC000006856821 388031024 /nfs/dbraw/zinc/03/10/24/388031024.db2.gz LKLNWFVDNLMLHJ-UHFFFAOYSA-N 0 0 207.281 0.409 10 0 BCAERN CCc1nsc(N2CC[NH2+][C@@H](C)C2)n1 ZINC000083651611 388057654 /nfs/dbraw/zinc/05/76/54/388057654.db2.gz NDDZJOBGGCSRHN-ZETCQYMHSA-N 0 0 212.322 0.899 10 0 BCAERN CN1C(=O)CC[C@H](Nc2ccccn2)C1=O ZINC000084407203 388078086 /nfs/dbraw/zinc/07/80/86/388078086.db2.gz VNFAYEFVVUWAIJ-QMMMGPOBSA-N 0 0 219.244 0.641 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000055098531 388080021 /nfs/dbraw/zinc/08/00/21/388080021.db2.gz KLDNMTZXHGZKMR-RKDXNWHRSA-N 0 0 228.292 0.101 10 0 BCAERN CC(C)n1nnnc1CN1CCCC[C@H]1CO ZINC000195070652 388090910 /nfs/dbraw/zinc/09/09/10/388090910.db2.gz KTUIBCCIXRPTLT-JTQLQIEISA-N 0 0 239.323 0.601 10 0 BCAERN CCCCOC[C@H](O)CN(C)CC(=O)N(C)C ZINC000195131913 388098132 /nfs/dbraw/zinc/09/81/32/388098132.db2.gz FAWCMPGFQVJWMX-LLVKDONJSA-N 0 0 246.351 0.184 10 0 BCAERN Cn1cccc1C[NH2+]CCn1cncn1 ZINC000164198622 388168817 /nfs/dbraw/zinc/16/88/17/388168817.db2.gz BVJXGBNBOQJYBY-UHFFFAOYSA-N 0 0 205.265 0.406 10 0 BCAERN CC[C@@H](CSC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000162203886 388125761 /nfs/dbraw/zinc/12/57/61/388125761.db2.gz KZZKYIYRIDQJEG-YUMQZZPRSA-N 0 0 230.333 0.380 10 0 BCAERN CO[C@H](C)CCC(=O)NCC1CC(O)C1 ZINC000166768952 388255700 /nfs/dbraw/zinc/25/57/00/388255700.db2.gz UGNWJVOYCQWEOC-XNWIYYODSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCCO[C@H](C)C1 ZINC000371303771 388346483 /nfs/dbraw/zinc/34/64/83/388346483.db2.gz PTOKEMCDIPDOMW-VWYCJHECSA-N 0 0 242.319 0.984 10 0 BCAERN CC(=O)NC1CN(C(=O)c2ccc(O)c(C)c2)C1 ZINC000276204329 388347103 /nfs/dbraw/zinc/34/71/03/388347103.db2.gz OEASSVUGVJQMAR-UHFFFAOYSA-N 0 0 248.282 0.661 10 0 BCAERN CC(=O)NC1CN(C(=O)c2cccc(F)n2)C1 ZINC000276172579 388347222 /nfs/dbraw/zinc/34/72/22/388347222.db2.gz JMXXEJLPHYQDER-UHFFFAOYSA-N 0 0 237.234 0.181 10 0 BCAERN CO[C@@]1(C(=O)Nc2cncnc2)CCOC1 ZINC000277074553 388352970 /nfs/dbraw/zinc/35/29/70/388352970.db2.gz FDDVAZBZDGWKIO-JTQLQIEISA-N 0 0 223.232 0.221 10 0 BCAERN O=C1CCN(S(=O)(=O)c2cccs2)C1 ZINC000057519343 388361592 /nfs/dbraw/zinc/36/15/92/388361592.db2.gz MBFYRTQGWYWFEM-UHFFFAOYSA-N 0 0 231.298 0.712 10 0 BCAERN CC(C)(O)C(=O)N[C@H]1CCCC[C@H]1O ZINC000230107803 388361844 /nfs/dbraw/zinc/36/18/44/388361844.db2.gz BIKSEBLWOIIXRI-JGVFFNPUSA-N 0 0 201.266 0.177 10 0 BCAERN CC[C@](C)(O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000164555981 388380911 /nfs/dbraw/zinc/38/09/11/388380911.db2.gz WJUCSRYNOQNFCT-ONGXEEELSA-N 0 0 215.293 0.944 10 0 BCAERN O=C([C@H]1COCCN1)N1CCC2(CCC2)C1 ZINC000238010216 388400035 /nfs/dbraw/zinc/40/00/35/388400035.db2.gz YZZHOTJAQUWTDZ-SNVBAGLBSA-N 0 0 224.304 0.377 10 0 BCAERN Cc1cc(C(=O)N2CCC[C@@H]2C(N)=O)ccc1N ZINC000020293970 177754882 /nfs/dbraw/zinc/75/48/82/177754882.db2.gz BVGJEHDXKHHNDM-LLVKDONJSA-N 0 0 247.298 0.667 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cc(C)nc(C)n2)C1 ZINC000393887648 388445487 /nfs/dbraw/zinc/44/54/87/388445487.db2.gz VPBKBRQZTGIMPN-QWRGUYRKSA-N 0 0 237.303 0.679 10 0 BCAERN CC(C)c1nc(N2CC[NH2+][C@H](C(=O)[O-])C2)no1 ZINC000071763242 388445567 /nfs/dbraw/zinc/44/55/67/388445567.db2.gz ZLVSVZLTDIYNOJ-ZETCQYMHSA-N 0 0 240.263 0.056 10 0 BCAERN CCOC(=O)CN(C)Cc1nnc(CC)n1C ZINC000195114456 388460633 /nfs/dbraw/zinc/46/06/33/388460633.db2.gz RFNIULRBQVDRJI-UHFFFAOYSA-N 0 0 240.307 0.372 10 0 BCAERN CC(=O)N1CCN(C(=O)OC(C)C)CC1 ZINC000126890449 388464359 /nfs/dbraw/zinc/46/43/59/388464359.db2.gz GMWVFTQBNXMEOL-UHFFFAOYSA-N 0 0 214.265 0.696 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337796970 388473769 /nfs/dbraw/zinc/47/37/69/388473769.db2.gz WRHDYKUJAIDXIG-JLIMGVALSA-N 0 0 240.303 0.195 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337788493 388474107 /nfs/dbraw/zinc/47/41/07/388474107.db2.gz RQAKCAIJTBRMEG-OPRDCNLKSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC(=O)N[C@@H]2C)CO1 ZINC000337697057 388474363 /nfs/dbraw/zinc/47/43/63/388474363.db2.gz BTENWNBSKGNKQJ-IMSYWVGJSA-N 0 0 240.303 0.195 10 0 BCAERN COC(C)(C)CC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337799143 388474401 /nfs/dbraw/zinc/47/44/01/388474401.db2.gz XYVDMUAOWYFHED-BDAKNGLRSA-N 0 0 242.319 0.585 10 0 BCAERN COC[C@H](C)CC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337715484 388474449 /nfs/dbraw/zinc/47/44/49/388474449.db2.gz HCEBVWWRSXRKPV-BBBLOLIVSA-N 0 0 242.319 0.442 10 0 BCAERN CC(=O)c1cnc2ccc(C(N)=O)cc2c1O ZINC000040176340 388412803 /nfs/dbraw/zinc/41/28/03/388412803.db2.gz SWPIXRNRYMLDSX-UHFFFAOYSA-N 0 0 230.223 0.830 10 0 BCAERN CC(C)n1cncc1C[N@@H+]1C[C@H](O)[C@H](CO)C1 ZINC000316440633 388413059 /nfs/dbraw/zinc/41/30/59/388413059.db2.gz FAQSQUHFSDJMHM-JQWIXIFHSA-N 0 0 239.319 0.249 10 0 BCAERN CS(=O)(=O)NC1(C(N)=S)CCCCC1 ZINC000040364160 388414288 /nfs/dbraw/zinc/41/42/88/388414288.db2.gz URTQDSWQIRODKX-UHFFFAOYSA-N 0 0 236.362 0.525 10 0 BCAERN Cc1ncoc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393460409 388430084 /nfs/dbraw/zinc/43/00/84/388430084.db2.gz WRJGEDGXPZSBFK-POYBYMJQSA-N 0 0 237.259 0.380 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)CSC)CCOC1 ZINC000352967703 388541308 /nfs/dbraw/zinc/54/13/08/388541308.db2.gz YEBANEJAKNGFOX-WCBMZHEXSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](CO)CC(C)C)CCOC1 ZINC000353453247 388542433 /nfs/dbraw/zinc/54/24/33/388542433.db2.gz YEYIRDBNYFZKRB-JQWIXIFHSA-N 0 0 245.319 0.315 10 0 BCAERN OC[C@H]1COCCN1Cc1ncccc1Cl ZINC000528548432 388545646 /nfs/dbraw/zinc/54/56/46/388545646.db2.gz ACZILJXSCPYVRD-VIFPVBQESA-N 0 0 242.706 0.928 10 0 BCAERN CC[C@@H](NC(=O)CC[C@H]1CCOC1)C(N)=O ZINC000355271966 388545793 /nfs/dbraw/zinc/54/57/93/388545793.db2.gz LXRQEGISDMIUHZ-DTWKUNHWSA-N 0 0 228.292 0.183 10 0 BCAERN CC[C@](C)(O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356333744 388548193 /nfs/dbraw/zinc/54/81/93/388548193.db2.gz RJKBIPAXSLTDFY-WDEREUQCSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@]1(C(=O)NC[C@](C)(O)C(C)C)CCOC1 ZINC000356299570 388548366 /nfs/dbraw/zinc/54/83/66/388548366.db2.gz NBFFZBBULYPYLX-NWDGAFQWSA-N 0 0 245.319 0.315 10 0 BCAERN Cn1ccnc(N[C@@H]2CCC[C@H]3C[C@H]32)c1=O ZINC000378733398 388489149 /nfs/dbraw/zinc/48/91/49/388489149.db2.gz LWDGQPBOGYMHPT-IVZWLZJFSA-N 0 0 219.288 0.803 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@H](O)CC2)CCOC1 ZINC000341443498 388495511 /nfs/dbraw/zinc/49/55/11/388495511.db2.gz XIGURSWRETTZAJ-CMPLNLGQSA-N 0 0 243.303 0.165 10 0 BCAERN CCCCNC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000343278038 388500472 /nfs/dbraw/zinc/50/04/72/388500472.db2.gz SSABWUVVQGEHHW-UWVGGRQHSA-N 0 0 230.308 0.578 10 0 BCAERN CCS(=O)(=O)NC[C@H]1CCO[C@H]1C(C)C ZINC000343738595 388502730 /nfs/dbraw/zinc/50/27/30/388502730.db2.gz BKAJKMXBBVCYLB-ZJUUUORDSA-N 0 0 235.349 0.987 10 0 BCAERN COCc1ccc(CN[C@@H]2CCCNC2=O)o1 ZINC000344012688 388505038 /nfs/dbraw/zinc/50/50/38/388505038.db2.gz YWFJMJFHGSSMBK-LLVKDONJSA-N 0 0 238.287 0.794 10 0 BCAERN CO[C@H](C)CCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345517814 388514863 /nfs/dbraw/zinc/51/48/63/388514863.db2.gz JFJGCCGULVWNHV-MXWKQRLJSA-N 0 0 245.319 0.410 10 0 BCAERN CCC[C@@H](C(=O)NCCCC(N)=O)[NH+](C)C ZINC000135963068 388517121 /nfs/dbraw/zinc/51/71/21/388517121.db2.gz OEXKXOQFMLUSMA-VIFPVBQESA-N 0 0 229.324 0.098 10 0 BCAERN COC1(C)CN(C(=O)[C@@]2(OC)CCOC2)C1 ZINC000356441163 388550227 /nfs/dbraw/zinc/55/02/27/388550227.db2.gz XCWQRPMGEFKIBX-LLVKDONJSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@@]1(C(=O)NCC2CCC2)CCOC1 ZINC000352529686 388536329 /nfs/dbraw/zinc/53/63/29/388536329.db2.gz FVRZWJPGUBCDSH-NSHDSACASA-N 0 0 213.277 0.708 10 0 BCAERN O=C1CC[C@@H]2NC(=O)[C@H](Cc3ccccc3)N12 ZINC000003798448 388588416 /nfs/dbraw/zinc/58/84/16/388588416.db2.gz OBRJNCVNOYGTEH-WDEREUQCSA-N 0 0 230.267 0.676 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCN(C)C(=O)[C@@H]1C ZINC000186068841 388598133 /nfs/dbraw/zinc/59/81/33/388598133.db2.gz UCUBUYFZZXYIOU-ZJUUUORDSA-N 0 0 241.335 0.903 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000529989887 388601182 /nfs/dbraw/zinc/60/11/82/388601182.db2.gz ZMMDWAHBBPIWNM-ZCLKDUABSA-N 0 0 240.303 0.051 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H](O)c1ccccc1 ZINC000530088048 388606744 /nfs/dbraw/zinc/60/67/44/388606744.db2.gz IESKMNOYWYFWIE-QEWOUOOISA-N 0 0 235.283 0.607 10 0 BCAERN COc1cc(C(=O)NCC2CC(O)C2)on1 ZINC000530089791 388608050 /nfs/dbraw/zinc/60/80/50/388608050.db2.gz IIHFCPSRHZHKOW-UHFFFAOYSA-N 0 0 226.232 0.184 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](OC(F)(F)F)CN1 ZINC000091252441 388608193 /nfs/dbraw/zinc/60/81/93/388608193.db2.gz HLCWMCBLNYEHHM-UHNVWZDZSA-N 0 0 213.155 0.426 10 0 BCAERN C[C@]1(CO)C[N@H+]([C@@H]2CCOC2)C[C@@]1(C)CO ZINC000528754328 388566028 /nfs/dbraw/zinc/56/60/28/388566028.db2.gz KMESYYOTNNZMJX-UTUOFQBUSA-N 0 0 229.320 0.088 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(Cl)cc1 ZINC000075625749 388575233 /nfs/dbraw/zinc/57/52/33/388575233.db2.gz MDXJWNHZBCAKNQ-JGVFFNPUSA-N 0 0 215.636 0.785 10 0 BCAERN Cc1cocc1C(=O)N1CCO[C@H](CO)C1 ZINC000528866903 388579160 /nfs/dbraw/zinc/57/91/60/388579160.db2.gz YOHXDOXHLXTPTM-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN CS(=O)(=O)CCNc1ccccc1N ZINC000037750269 388630489 /nfs/dbraw/zinc/63/04/89/388630489.db2.gz IHUNPUXTDUENHJ-UHFFFAOYSA-N 0 0 214.290 0.725 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)CO[C@H]1CCOC1 ZINC000246308498 388630506 /nfs/dbraw/zinc/63/05/06/388630506.db2.gz BPTXZGJMGHSRNT-DCAQKATOSA-N 0 0 245.319 0.579 10 0 BCAERN CS(=O)(=O)CCNc1ccc(N)cn1 ZINC000037750270 388630527 /nfs/dbraw/zinc/63/05/27/388630527.db2.gz KNTIQGZUGQUSKK-UHFFFAOYSA-N 0 0 215.278 0.120 10 0 BCAERN CC[C@H](C)C(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246617273 388645936 /nfs/dbraw/zinc/64/59/36/388645936.db2.gz CUAKAJVTOKPHFL-TUAOUCFPSA-N 0 0 242.363 0.946 10 0 BCAERN Cn1nnc(Br)c1[C@H]1C[C@@H](O)CO1 ZINC000575450519 388735756 /nfs/dbraw/zinc/73/57/56/388735756.db2.gz UZOXLBCFDYZTLL-RFZPGFLSSA-N 0 0 248.080 0.400 10 0 BCAERN CNC(=O)NC(=O)CN[C@H](C)c1ccc(C)o1 ZINC000194708760 388740527 /nfs/dbraw/zinc/74/05/27/388740527.db2.gz YZTKYFOCVURHCU-MRVPVSSYSA-N 0 0 239.275 0.694 10 0 BCAERN C[C@@H](NC(=O)Cc1cnn(C)c1)[C@@H]1CCCO1 ZINC000194793001 388743185 /nfs/dbraw/zinc/74/31/85/388743185.db2.gz GMASROJNCGSGNC-KOLCDFICSA-N 0 0 237.303 0.646 10 0 BCAERN CC[C@](C)(O)C[N@H+]1C[C@H](COC)O[C@@H](C)C1 ZINC000251439364 388748384 /nfs/dbraw/zinc/74/83/84/388748384.db2.gz BBFCEANPVXOKAB-TUAOUCFPSA-N 0 0 231.336 0.883 10 0 BCAERN O=C(NC1COCCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000390347128 388751397 /nfs/dbraw/zinc/75/13/97/388751397.db2.gz OHZDYKHUTQZGHQ-ILWJIGKKSA-N 0 0 225.288 0.564 10 0 BCAERN CCOC(=O)[C@@H](C(C)=O)[C@@H](C)C(C)=O ZINC000034346593 388695381 /nfs/dbraw/zinc/69/53/81/388695381.db2.gz CQYLSOVNYJDNEY-IMTBSYHQSA-N 0 0 200.234 0.980 10 0 BCAERN CCCCN(CCO)Cc1nnc(CC)n1C ZINC000195076356 388695600 /nfs/dbraw/zinc/69/56/00/388695600.db2.gz YBDCDAYYGWTSRF-UHFFFAOYSA-N 0 0 240.351 0.972 10 0 BCAERN C[C@]1(c2ccc(N)cc2)CC(=O)NC1=O ZINC000027559204 388697360 /nfs/dbraw/zinc/69/73/60/388697360.db2.gz MAUIJSRGENXQBY-LLVKDONJSA-N 0 0 204.229 0.573 10 0 in-vivo BCAERN COC[C@@H](C)C(=O)NCCCCCO ZINC000193305109 388699548 /nfs/dbraw/zinc/69/95/48/388699548.db2.gz CSIRKOFCRQCMJD-SECBINFHSA-N 0 0 203.282 0.548 10 0 BCAERN CCNC(=O)N[C@H](C)c1nnc2n1CCCC2 ZINC000193625575 388711235 /nfs/dbraw/zinc/71/12/35/388711235.db2.gz FYMQFHSKILCWPK-MRVPVSSYSA-N 0 0 237.307 0.995 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@@H](C)c1cn[nH]c1 ZINC000226696821 388726378 /nfs/dbraw/zinc/72/63/78/388726378.db2.gz IRYNOHCWDHASQC-CBAPKCEASA-N 0 0 210.281 0.714 10 0 BCAERN CC[C@@](C)(CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226720748 388727819 /nfs/dbraw/zinc/72/78/19/388727819.db2.gz JLAYLBORTDNJAK-NGZCFLSTSA-N 0 0 215.293 0.689 10 0 BCAERN O[C@@H](c1cnsc1)[C@H]1COCCN1 ZINC000575449490 388730721 /nfs/dbraw/zinc/73/07/21/388730721.db2.gz PBWVALTXEMOWLV-SFYZADRCSA-N 0 0 200.263 0.165 10 0 BCAERN COc1n[nH]c(NC(=O)[C@H]2CC[C@@H](C)O2)n1 ZINC000127825886 388732174 /nfs/dbraw/zinc/73/21/74/388732174.db2.gz LDNKTUBWAFUJMT-PHDIDXHHSA-N 0 0 226.236 0.319 10 0 BCAERN CCSCC[C@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000127792929 388732189 /nfs/dbraw/zinc/73/21/89/388732189.db2.gz OYVTXXFMTJNEFY-IUCAKERBSA-N 0 0 244.360 0.770 10 0 BCAERN Cc1cc(=O)c(C(=O)NCC[C@H](C)O)c[nH]1 ZINC000220020677 177713563 /nfs/dbraw/zinc/71/35/63/177713563.db2.gz NOJOOOUYMDBDIN-QMMMGPOBSA-N 0 0 224.260 0.184 10 0 BCAERN C[C@@H](NC(=O)Cn1cccn1)[C@@H]1CCCO1 ZINC000193214895 388808952 /nfs/dbraw/zinc/80/89/52/388808952.db2.gz AOCAZXBVAXIBKY-ZJUUUORDSA-N 0 0 223.276 0.567 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCCCS(N)(=O)=O ZINC000230170597 388819066 /nfs/dbraw/zinc/81/90/66/388819066.db2.gz OTRHKGQHASFDJH-RKDXNWHRSA-N 0 0 248.348 0.217 10 0 BCAERN Cn1nnnc1-c1cncnc1Br ZINC000575462355 388825343 /nfs/dbraw/zinc/82/53/43/388825343.db2.gz HJGWGTMREVFVMS-UHFFFAOYSA-N 0 0 241.052 0.430 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1COC[C@@H]1O ZINC000575463430 388829690 /nfs/dbraw/zinc/82/96/90/388829690.db2.gz BWOWLIASHZUIHY-UHNVWZDZSA-N 0 0 248.080 0.052 10 0 BCAERN CC1(C)[C@@H](CO)[C@@]12CCS(=O)(=O)C2 ZINC000301030538 388845084 /nfs/dbraw/zinc/84/50/84/388845084.db2.gz UPQHNCAGSNHIRO-APPZFPTMSA-N 0 0 204.291 0.440 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](O)C(C)(C)C1 ZINC000565579268 388955665 /nfs/dbraw/zinc/95/56/65/388955665.db2.gz KOSVWKYZAKBQOL-VIFPVBQESA-N 0 0 239.323 0.457 10 0 BCAERN O=C(NC1(C2CCC2)CCC1)[C@@H]1CNC(=O)C1 ZINC000566053850 388984286 /nfs/dbraw/zinc/98/42/86/388984286.db2.gz HXXFXICSJZGZMS-VIFPVBQESA-N 0 0 236.315 0.962 10 0 BCAERN CNC(=S)N1CC[C@H](C)O[C@H](C)C1 ZINC000575500625 388990118 /nfs/dbraw/zinc/99/01/18/388990118.db2.gz VNMNVUYTOIXJHS-JGVFFNPUSA-N 0 0 202.323 0.990 10 0 BCAERN C[C@@]1(C2CC2)CN(C(N)=S)CCO1 ZINC000575500794 388990254 /nfs/dbraw/zinc/99/02/54/388990254.db2.gz WLYNUQYIUGONEU-VIFPVBQESA-N 0 0 200.307 0.731 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1cnsn1 ZINC000268624843 389002988 /nfs/dbraw/zinc/00/29/88/389002988.db2.gz KZSVGBLPYFFAMA-ZETCQYMHSA-N 0 0 229.305 0.675 10 0 BCAERN C[C@@H](O)CNc1ncnc2c1CN(C)CC2 ZINC000271095114 389018123 /nfs/dbraw/zinc/01/81/23/389018123.db2.gz MKQCOKGSIGBHFN-MRVPVSSYSA-N 0 0 222.292 0.257 10 0 BCAERN CSCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337789380 389053106 /nfs/dbraw/zinc/05/31/06/389053106.db2.gz SGZMYWPMUOETSR-HTQZYQBOSA-N 0 0 230.333 0.523 10 0 BCAERN CNc1nnc(CC(=O)N[C@H]2C[C@@H]2C)s1 ZINC000273486402 389041740 /nfs/dbraw/zinc/04/17/40/389041740.db2.gz JUOKHMAFYMRJEO-WDSKDSINSA-N 0 0 226.305 0.647 10 0 BCAERN NC(=O)[C@H]1CCCN(c2ccccc2N)C1 ZINC000022164112 132332420 /nfs/dbraw/zinc/33/24/20/132332420.db2.gz FAGBHCGSWLUMOQ-VIFPVBQESA-N 0 0 219.288 0.971 10 0 BCAERN Nc1nc(N2CCOCC2)cc(C(F)(F)F)n1 ZINC000075884569 132401443 /nfs/dbraw/zinc/40/14/43/132401443.db2.gz UCTIAFHBWPSGKS-UHFFFAOYSA-N 0 0 248.208 0.914 10 0 BCAERN CCN(C)C(=O)N1C[C@@H](CO)OC[C@@H]1C ZINC000088093602 169682722 /nfs/dbraw/zinc/68/27/22/169682722.db2.gz RFLBNTFVOSVQDO-IUCAKERBSA-N 0 0 216.281 0.140 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H]1CO ZINC000124173145 322816614 /nfs/dbraw/zinc/81/66/14/322816614.db2.gz VQRCAMSMZQUBHB-BBBLOLIVSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1CN(c2cncc3nncn32)C[C@H](C)O1 ZINC000330050973 132244373 /nfs/dbraw/zinc/24/43/73/132244373.db2.gz MRGZBBZFUFWBCQ-IUCAKERBSA-N 0 0 233.275 0.738 10 0 BCAERN C[C@@H]1CN(c2cccc(F)n2)NC(=O)N1 ZINC000013759085 132293104 /nfs/dbraw/zinc/29/31/04/132293104.db2.gz OTXFFVUHGQUTEV-ZCFIWIBFSA-N 0 0 210.212 0.643 10 0 BCAERN C[C@H]1CCCN(c2nccc3n[nH]c(=O)n32)C1 ZINC000057346064 132301120 /nfs/dbraw/zinc/30/11/20/132301120.db2.gz SYNPBXBJFLTDFE-QMMMGPOBSA-N 0 0 233.275 0.654 10 0 BCAERN O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)[nH]1 ZINC000073634912 132303466 /nfs/dbraw/zinc/30/34/66/132303466.db2.gz NDXOCXYEVNGZNF-UHFFFAOYSA-N 0 0 243.266 0.626 10 0 BCAERN O=S1(=O)NCCCN1c1ccccc1 ZINC000090677035 132311732 /nfs/dbraw/zinc/31/17/32/132311732.db2.gz ZQCQDGZDUZMHLS-UHFFFAOYSA-N 0 0 212.274 0.731 10 0 BCAERN CCN1CNS(=O)(=O)c2ncccc21 ZINC000000006174 132312372 /nfs/dbraw/zinc/31/23/72/132312372.db2.gz YUNAWRDISADKIN-UHFFFAOYSA-N 0 0 213.262 0.157 10 0 in-vitro BCAERN NC(=O)C1CCN(c2ccccc2CO)CC1 ZINC000020434982 132331770 /nfs/dbraw/zinc/33/17/70/132331770.db2.gz PXBARAIHDOFPPN-UHFFFAOYSA-N 0 0 234.299 0.881 10 0 BCAERN Nc1ccc2c(c1)CCC(=O)N2CCO ZINC000035322761 132337952 /nfs/dbraw/zinc/33/79/52/132337952.db2.gz GLJWQTZKPUUPRZ-UHFFFAOYSA-N 0 0 206.245 0.540 10 0 BCAERN Nc1cc2c(cc1N1CCC[C@H](O)C1)NC(=O)C2 ZINC000035612211 132338542 /nfs/dbraw/zinc/33/85/42/132338542.db2.gz BRKMANQNFZDQOV-VIFPVBQESA-N 0 0 247.298 0.725 10 0 BCAERN C[C@@H](O)c1ccc(N2CCNC(=O)C2)c(F)c1 ZINC000035631421 132338779 /nfs/dbraw/zinc/33/87/79/132338779.db2.gz JWTRMOOIEBTCAN-MRVPVSSYSA-N 0 0 238.262 0.815 10 0 BCAERN C[C@H](O)c1ccc(N2CCNC(=O)C2)c(F)c1 ZINC000035631420 132338817 /nfs/dbraw/zinc/33/88/17/132338817.db2.gz JWTRMOOIEBTCAN-QMMMGPOBSA-N 0 0 238.262 0.815 10 0 BCAERN Cc1ccc(N)c(N2CCN(CCO)CC2)n1 ZINC000036250676 132341347 /nfs/dbraw/zinc/34/13/47/132341347.db2.gz BLIUJKZKJDWXAT-UHFFFAOYSA-N 0 0 236.319 0.087 10 0 BCAERN COc1nc(N2CCC(O)CC2)ccc1N ZINC000037066397 132343490 /nfs/dbraw/zinc/34/34/90/132343490.db2.gz HPVDSOMRIPXVMI-UHFFFAOYSA-N 0 0 223.276 0.634 10 0 BCAERN CN(C)c1nc(Cl)nc(N2CCOCC2)n1 ZINC000039042610 132343598 /nfs/dbraw/zinc/34/35/98/132343598.db2.gz LYTSDZSZNMYDCR-UHFFFAOYSA-N 0 0 243.698 0.428 10 0 BCAERN C[C@@H]1NC(=O)CN(c2ccccc2)C1=O ZINC000039105317 132350509 /nfs/dbraw/zinc/35/05/09/132350509.db2.gz RCJQRRKONBTDID-QMMMGPOBSA-N 0 0 204.229 0.538 10 0 BCAERN NC(=O)c1cc(N)cnc1N1CCCCC1 ZINC000042138245 132350920 /nfs/dbraw/zinc/35/09/20/132350920.db2.gz DNUMXWIFYPYFNO-UHFFFAOYSA-N 0 0 220.276 0.753 10 0 BCAERN CNC(=O)[C@H]1CCCCN1c1ncc(N)cn1 ZINC000042420867 132351519 /nfs/dbraw/zinc/35/15/19/132351519.db2.gz WPUAYCHHJPQMMT-SECBINFHSA-N 0 0 235.291 0.164 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1c1ccc(N)nc1 ZINC000042420747 132351545 /nfs/dbraw/zinc/35/15/45/132351545.db2.gz SPOINDMJPBLIMP-JTQLQIEISA-N 0 0 234.303 0.769 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)CN1c1ccc(N)cn1 ZINC000042427788 132351876 /nfs/dbraw/zinc/35/18/76/132351876.db2.gz NHKXKIUOBQEQKA-IUCAKERBSA-N 0 0 234.303 0.754 10 0 BCAERN Nc1cnc(N2CCCC[C@@H]2CO)nc1 ZINC000042432209 132352308 /nfs/dbraw/zinc/35/23/08/132352308.db2.gz FQNRDKVYSLQBSW-SECBINFHSA-N 0 0 208.265 0.410 10 0 BCAERN O=C1CCc2nc(N3CCOCC3)ncc21 ZINC000049474111 132355910 /nfs/dbraw/zinc/35/59/10/132355910.db2.gz HWYJJWANUOMSHX-UHFFFAOYSA-N 0 0 219.244 0.442 10 0 BCAERN CC1CCN(c2ncc(CCO)c(=O)[nH]2)CC1 ZINC000058823447 132368413 /nfs/dbraw/zinc/36/84/13/132368413.db2.gz NSAABNNWJDLDGY-UHFFFAOYSA-N 0 0 237.303 0.541 10 0 BCAERN C[C@H]1CCCCN1c1cc(=O)nc(N)[nH]1 ZINC000058825156 132368469 /nfs/dbraw/zinc/36/84/69/132368469.db2.gz QBJCDXYUXNWYLI-ZETCQYMHSA-N 0 0 208.265 0.731 10 0 BCAERN NC(=O)[C@H]1CN(C(=O)C2CC2)c2ccccc2O1 ZINC000070236905 132390834 /nfs/dbraw/zinc/39/08/34/132390834.db2.gz IWSHVLLEXYGFHW-LLVKDONJSA-N 0 0 246.266 0.676 10 0 BCAERN Nc1cc(N2CCC[C@@H](CO)C2)ncn1 ZINC000072192649 132395845 /nfs/dbraw/zinc/39/58/45/132395845.db2.gz YOVOUBXUMWYTKW-MRVPVSSYSA-N 0 0 208.265 0.268 10 0 BCAERN COC[C@@H](C)C(=O)NCC(C)(C)C(=O)OC ZINC000158140175 133498474 /nfs/dbraw/zinc/49/84/74/133498474.db2.gz DAVDQYHBBRTGAA-MRVPVSSYSA-N 0 0 231.292 0.584 10 0 BCAERN Cc1ccc(C(=O)N2C[C@@H](F)C[C@H]2CO)cn1 ZINC000334230263 133595907 /nfs/dbraw/zinc/59/59/07/133595907.db2.gz ROGXVEAIZQWGAS-QWRGUYRKSA-N 0 0 238.262 0.935 10 0 BCAERN Cc1ccncc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000334749553 133731005 /nfs/dbraw/zinc/73/10/05/133731005.db2.gz JNTNFDSIFUCJKE-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCCNC2=O)C1 ZINC000345611799 133784339 /nfs/dbraw/zinc/78/43/39/133784339.db2.gz YNRKTSVZNSZIFN-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]1CCN(C(=O)NCC2(O)CCOCC2)C1 ZINC000335919522 133995724 /nfs/dbraw/zinc/99/57/24/133995724.db2.gz WRXBSWRXPUDFSM-JTQLQIEISA-N 0 0 242.319 0.579 10 0 BCAERN C[C@@H]1CN(CCC2(O)CC2)C[C@H](C)[S@@]1=O ZINC000336086933 134076942 /nfs/dbraw/zinc/07/69/42/134076942.db2.gz JRZHHIPZUYUTLU-KEODLESXSA-N 0 0 231.361 0.743 10 0 BCAERN O=C(N1CC2(CCC2(F)F)C1)C1(CO)COC1 ZINC000336103315 134084181 /nfs/dbraw/zinc/08/41/81/134084181.db2.gz ZPPPMIUWEAZZJH-UHFFFAOYSA-N 0 0 247.241 0.253 10 0 BCAERN Nc1cccc(C(=O)N2CCO[C@@H](CO)C2)c1 ZINC000167706207 134154035 /nfs/dbraw/zinc/15/40/35/134154035.db2.gz QMIWYGFEBWRUCU-LLVKDONJSA-N 0 0 236.271 0.102 10 0 BCAERN Cc1cccc(CC(=O)N2CCO[C@@H](CO)C2)c1 ZINC000168365669 134197545 /nfs/dbraw/zinc/19/75/45/134197545.db2.gz UHFOZZROLGJMIP-CYBMUJFWSA-N 0 0 249.310 0.757 10 0 BCAERN CO[C@@H](C)C(=O)N1CCn2ccnc2C1 ZINC000168700853 134246525 /nfs/dbraw/zinc/24/65/25/134246525.db2.gz VPCFWYUBRZSYBN-QMMMGPOBSA-N 0 0 209.249 0.260 10 0 BCAERN CC(C)NC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240085 134252072 /nfs/dbraw/zinc/25/20/72/134252072.db2.gz VVPCMUUGOPBTOH-SSDOTTSWSA-N 0 0 208.265 0.434 10 0 BCAERN Cc1nnc([C@H]2CN(Cc3ncc[nH]3)CCO2)[nH]1 ZINC000173670314 134275963 /nfs/dbraw/zinc/27/59/63/134275963.db2.gz ILFSBOQORIXXDE-SECBINFHSA-N 0 0 248.290 0.410 10 0 BCAERN Cc1nnc([C@@H]2CN(C(=O)N(C)C)CCO2)[nH]1 ZINC000173607567 134275978 /nfs/dbraw/zinc/27/59/78/134275978.db2.gz ULNXUKBXFDXEEM-QMMMGPOBSA-N 0 0 239.279 0.168 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)NCC(F)F ZINC000174557610 134282376 /nfs/dbraw/zinc/28/23/76/134282376.db2.gz BOIMCJKFYQOERN-ZCFIWIBFSA-N 0 0 246.213 0.779 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000175981081 134290173 /nfs/dbraw/zinc/29/01/73/134290173.db2.gz PNMXJIOEEKPLPE-BBBLOLIVSA-N 0 0 222.288 0.509 10 0 BCAERN C[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C1CC1 ZINC000176436910 134291758 /nfs/dbraw/zinc/29/17/58/134291758.db2.gz AGCDPDPOYQQXLB-YUMQZZPRSA-N 0 0 233.333 0.582 10 0 BCAERN CCOC(=O)CCCSC[C@H](O)CO ZINC000177414580 134297922 /nfs/dbraw/zinc/29/79/22/134297922.db2.gz IUOIVCBTILQXDS-MRVPVSSYSA-N 0 0 222.306 0.416 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCO[C@H](C)C2)O1 ZINC000177966897 134302253 /nfs/dbraw/zinc/30/22/53/134302253.db2.gz AUYJSCQNENWJDT-IVZWLZJFSA-N 0 0 213.277 0.801 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1CCCOC1)C(C)C ZINC000178690856 134312703 /nfs/dbraw/zinc/31/27/03/134312703.db2.gz LFVXAZSWMKLQCE-VHSXEESVSA-N 0 0 242.319 0.300 10 0 BCAERN CCc1nnc(CN(C)[C@H](C)CO)n1C ZINC000179310053 134320186 /nfs/dbraw/zinc/32/01/86/134320186.db2.gz VOSSHUFJTKWCEJ-MRVPVSSYSA-N 0 0 212.297 0.190 10 0 BCAERN Cc1nnc([C@@H]2CN(Cc3c[nH]cn3)CCO2)[nH]1 ZINC000180110396 134323411 /nfs/dbraw/zinc/32/34/11/134323411.db2.gz VGYQDIGYYXUYPI-JTQLQIEISA-N 0 0 248.290 0.410 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H](CO)C2)O1 ZINC000222393386 134334083 /nfs/dbraw/zinc/33/40/83/134334083.db2.gz GBUVRYOFVTVBMX-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1cnn(CCNc2ccc3nnnn3n2)c1 ZINC000223017888 134335977 /nfs/dbraw/zinc/33/59/77/134335977.db2.gz PTKJZZFAMIMYIP-UHFFFAOYSA-N 0 0 244.262 0.136 10 0 BCAERN C[C@@H]1CCCC[C@@H]1[C@@H]1NC(=O)[C@H]2COCCN21 ZINC000181389755 134336334 /nfs/dbraw/zinc/33/63/34/134336334.db2.gz CTMRUVKZTZPKHE-WRWGMCAJSA-N 0 0 238.331 0.969 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(OC)CCC1 ZINC000181981837 134341001 /nfs/dbraw/zinc/34/10/01/134341001.db2.gz HPQPZUBHSVSNKY-SECBINFHSA-N 0 0 215.293 0.954 10 0 BCAERN CCNC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000223664659 134341008 /nfs/dbraw/zinc/34/10/08/134341008.db2.gz YUXNHDLCJCVSOW-DTWKUNHWSA-N 0 0 200.282 0.857 10 0 BCAERN COC[C@H](C)C(=O)N1CCC(C)(CO)CC1 ZINC000183684810 134353029 /nfs/dbraw/zinc/35/30/29/134353029.db2.gz UPHPXCYAKRURAS-JTQLQIEISA-N 0 0 229.320 0.890 10 0 BCAERN CC[C@@H](O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225665198 134356600 /nfs/dbraw/zinc/35/66/00/134356600.db2.gz YBCCTHBLAKGZPB-SNVBAGLBSA-N 0 0 248.282 0.682 10 0 BCAERN CN1CCO[C@H](CNC(=O)OCC2CC2)C1 ZINC000184410737 134360907 /nfs/dbraw/zinc/36/09/07/134360907.db2.gz UXQNGSRLQOVUGS-SNVBAGLBSA-N 0 0 228.292 0.453 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccncc1F ZINC000226225147 134361508 /nfs/dbraw/zinc/36/15/08/134361508.db2.gz ITPGKRLESTTYLX-SECBINFHSA-N 0 0 237.234 0.229 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccncc1Cl ZINC000185165063 134372340 /nfs/dbraw/zinc/37/23/40/134372340.db2.gz MGRNMRKMDGBINC-ZJUUUORDSA-N 0 0 242.706 0.663 10 0 BCAERN CC(C)c1noc(CN2C[C@@H](O)C[C@@H]2CO)n1 ZINC000185156175 134372470 /nfs/dbraw/zinc/37/24/70/134372470.db2.gz ZMDBXQBIMWUSSP-BDAKNGLRSA-N 0 0 241.291 0.121 10 0 BCAERN CCC(C)(C)C(=O)N1CC(NC(=O)COC)C1 ZINC000185228494 134375477 /nfs/dbraw/zinc/37/54/77/134375477.db2.gz AZQNZLAASBLILQ-UHFFFAOYSA-N 0 0 242.319 0.396 10 0 BCAERN COC[C@H](O)C[N@@H+]1C[C@@H]2CCCCN2C[C@@H]1C ZINC000227384444 134379154 /nfs/dbraw/zinc/37/91/54/134379154.db2.gz UMSMWLNABUDIOK-RWMBFGLXSA-N 0 0 242.363 0.552 10 0 BCAERN CC[C@@H]1[C@@H](C)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000185430584 134380616 /nfs/dbraw/zinc/38/06/16/134380616.db2.gz NSVXYUAAGMSIDL-IVZWLZJFSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@H](O)CCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000228668478 134421219 /nfs/dbraw/zinc/42/12/19/134421219.db2.gz PCJHEFQTUPNJHW-AEJSXWLSSA-N 0 0 215.293 0.831 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1CO)N1CCOCC1 ZINC000231693463 134543615 /nfs/dbraw/zinc/54/36/15/134543615.db2.gz RWFBSKSGKVLZHZ-UWVGGRQHSA-N 0 0 228.292 0.189 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCC(=O)NC1)C1CC1 ZINC000047768481 134615043 /nfs/dbraw/zinc/61/50/43/134615043.db2.gz RIRYTMYXWNIYSX-VXNVDRBHSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCn2cccn2)O1 ZINC000154024594 134660221 /nfs/dbraw/zinc/66/02/21/134660221.db2.gz YLNFYCIXOKSZMW-MNOVXSKESA-N 0 0 237.303 0.909 10 0 BCAERN C[C@@H](O)CNS(=O)(=O)CCCC(F)(F)F ZINC000213902492 134677057 /nfs/dbraw/zinc/67/70/57/134677057.db2.gz XTSOSXZYQVTBEO-ZCFIWIBFSA-N 0 0 249.254 0.629 10 0 BCAERN CCCS(=O)(=O)N[C@@H]1CCO[C@@H]1C ZINC000134272253 134706492 /nfs/dbraw/zinc/70/64/92/134706492.db2.gz UFVIXADZHZUPRO-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CCOC(=O)CCC(=O)N[C@H]1CCO[C@H]1C ZINC000134524527 134712810 /nfs/dbraw/zinc/71/28/10/134712810.db2.gz LLJKBHNJLOUALD-IUCAKERBSA-N 0 0 229.276 0.623 10 0 BCAERN Cc1cc(NC[C@H](C)[S@@](C)=O)ncn1 ZINC000159870006 134792333 /nfs/dbraw/zinc/79/23/33/134792333.db2.gz HXVXFMJCVDFIEM-RTHLEPHNSA-N 0 0 213.306 0.964 10 0 BCAERN COC(=O)[C@@H](C)CN1CCn2ccnc2C1 ZINC000062253761 134808447 /nfs/dbraw/zinc/80/84/47/134808447.db2.gz FQYYRMPKDPHWSK-VIFPVBQESA-N 0 0 223.276 0.508 10 0 BCAERN C[C@H](CS(C)(=O)=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000245436294 134853957 /nfs/dbraw/zinc/85/39/57/134853957.db2.gz UXPPRQONBJFNJK-XLPZGREQSA-N 0 0 219.306 0.192 10 0 BCAERN CC(C)CCOCCN1CCOC[C@H]1C(N)=O ZINC000179744869 134912624 /nfs/dbraw/zinc/91/26/24/134912624.db2.gz UBRURODWTXSYJC-NSHDSACASA-N 0 0 244.335 0.235 10 0 BCAERN C[C@@H]1CN(CCN2[C@H](C)COC[C@H]2C)CCO1 ZINC000249049314 135030321 /nfs/dbraw/zinc/03/03/21/135030321.db2.gz OAXZEKAYPCNQHN-JHJVBQTASA-N 0 0 242.363 0.816 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@H]1CCOC1 ZINC000249579835 135041681 /nfs/dbraw/zinc/04/16/81/135041681.db2.gz MXBYDLBFTWYKAU-GUBZILKMSA-N 0 0 213.277 0.707 10 0 BCAERN NC(=O)[C@@H]1COCCN1[C@H]1C=CCCC1 ZINC000245715911 135081144 /nfs/dbraw/zinc/08/11/44/135081144.db2.gz CWFSOCWZZIMRAR-UWVGGRQHSA-N 0 0 210.277 0.281 10 0 BCAERN CCn1ccnc1CSC[C@@H](O)CO ZINC000086660641 135091573 /nfs/dbraw/zinc/09/15/73/135091573.db2.gz IDCMVSUPVLMGJI-QMMMGPOBSA-N 0 0 216.306 0.489 10 0 BCAERN COC(=O)[C@@H](SC[C@H](O)CO)C1CC1 ZINC000086658907 135091874 /nfs/dbraw/zinc/09/18/74/135091874.db2.gz SBELRWCDMHFMKL-SFYZADRCSA-N 0 0 220.290 0.024 10 0 BCAERN Cc1cc(SC[C@H](O)CO)ncn1 ZINC000086659974 135092621 /nfs/dbraw/zinc/09/26/21/135092621.db2.gz JZRTXFXHFFXDGS-SSDOTTSWSA-N 0 0 200.263 0.230 10 0 BCAERN OC[C@@H](O)CSC[C@@H]1CCCCO1 ZINC000086660280 135092936 /nfs/dbraw/zinc/09/29/36/135092936.db2.gz YPHHIRBGKQDAAE-BDAKNGLRSA-N 0 0 206.307 0.642 10 0 BCAERN Cc1cc(NC(=O)CSC[C@H](O)CO)no1 ZINC000086660436 135092950 /nfs/dbraw/zinc/09/29/50/135092950.db2.gz JVSBSTZHIZDJTQ-SSDOTTSWSA-N 0 0 246.288 0.008 10 0 BCAERN OC[C@H](O)CSCc1ncccn1 ZINC000086660852 135093145 /nfs/dbraw/zinc/09/31/45/135093145.db2.gz HPTZIMJJZCZVOU-ZETCQYMHSA-N 0 0 200.263 0.063 10 0 BCAERN CCCc1noc(CSC[C@@H](O)CO)n1 ZINC000086660930 135093510 /nfs/dbraw/zinc/09/35/10/135093510.db2.gz WZBTVCHJFBQORW-ZETCQYMHSA-N 0 0 232.305 0.609 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@H]1CCOC1 ZINC000252726984 135103034 /nfs/dbraw/zinc/10/30/34/135103034.db2.gz JZSIVSGOTZSUIM-CIUDSAMLSA-N 0 0 214.265 0.252 10 0 BCAERN COC(=O)[C@H](C)CN1CCCC[C@H]1C(=O)OC ZINC000252893417 135116509 /nfs/dbraw/zinc/11/65/09/135116509.db2.gz QMVCSDUSKZXOKC-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN O=C(NC1CCCCCC1)C1(CO)COC1 ZINC000258767137 135134206 /nfs/dbraw/zinc/13/42/06/135134206.db2.gz PLQDYLDRWPESNW-UHFFFAOYSA-N 0 0 227.304 0.834 10 0 BCAERN COCCCC(=O)N(C)CC1CC(O)C1 ZINC000087436615 135139658 /nfs/dbraw/zinc/13/96/58/135139658.db2.gz YDMCKRHRYIECHI-UHFFFAOYSA-N 0 0 215.293 0.642 10 0 BCAERN O=C(NC1CC1)[C@@H]1CCNCC1(F)F ZINC000261532068 135161559 /nfs/dbraw/zinc/16/15/59/135161559.db2.gz IZEYTUPMIUKMNE-ZETCQYMHSA-N 0 0 204.220 0.510 10 0 BCAERN CC1(C)CN(Cc2noc(CN)n2)CCS1 ZINC000261532380 135162799 /nfs/dbraw/zinc/16/27/99/135162799.db2.gz AGMOEHRPGZWZAQ-UHFFFAOYSA-N 0 0 242.348 0.856 10 0 BCAERN CCN(Cc1noc(CN)n1)CC1CC1 ZINC000261538057 135175747 /nfs/dbraw/zinc/17/57/47/135175747.db2.gz XHZZCEMWGWYRJN-UHFFFAOYSA-N 0 0 210.281 0.760 10 0 BCAERN C[C@@H]1C[C@@H](C)N(Cc2noc(CN)n2)C1 ZINC000261538608 135176089 /nfs/dbraw/zinc/17/60/89/135176089.db2.gz YSJWKKYGLFEVPI-HTQZYQBOSA-N 0 0 210.281 0.759 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000261540225 135179089 /nfs/dbraw/zinc/17/90/89/135179089.db2.gz DVGIHMLGBBSBJA-SFYZADRCSA-N 0 0 218.247 0.852 10 0 BCAERN CC(C)CS(=O)(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084232454 135193622 /nfs/dbraw/zinc/19/36/22/135193622.db2.gz JVPJEJHQWHADNU-UWVGGRQHSA-N 0 0 235.349 0.723 10 0 BCAERN CC[C@H](C)NC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261555462 135195484 /nfs/dbraw/zinc/19/54/84/135195484.db2.gz UZYAEJAGLCEAJN-WCBMZHEXSA-N 0 0 214.309 0.655 10 0 BCAERN Cn1ccsc1=NC(=O)[C@H](N)C(F)(F)F ZINC000261564439 135205761 /nfs/dbraw/zinc/20/57/61/135205761.db2.gz CNXMNUJNAAPQJW-ZFSFBEBASA-N 0 0 239.222 0.404 10 0 BCAERN Cn1ccnc1CN1CC(O)(C2CC2)C1 ZINC000084377271 135215571 /nfs/dbraw/zinc/21/55/71/135215571.db2.gz ASFUIXQONVGRSE-UHFFFAOYSA-N 0 0 207.277 0.377 10 0 BCAERN N[C@H](C(=O)N[C@@H]1CCCOC1)C(F)(F)F ZINC000261578563 135220117 /nfs/dbraw/zinc/22/01/17/135220117.db2.gz LQXHLRZLZAWXEB-PHDIDXHHSA-N 0 0 226.198 0.171 10 0 BCAERN C[C@@H]1[C@@H](C)CCN1Cc1noc(CN)n1 ZINC000261597510 135236508 /nfs/dbraw/zinc/23/65/08/135236508.db2.gz ZDVJOQYSSFMJND-JGVFFNPUSA-N 0 0 210.281 0.759 10 0 BCAERN C[C@H]1COC[C@H](C)N1Cc1noc(CN)n1 ZINC000261658606 135243582 /nfs/dbraw/zinc/24/35/82/135243582.db2.gz GTOWZCLSBUFSEV-YUMQZZPRSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@H]([NH3+])CC(=O)Nc1n[nH]c(C(F)(F)F)n1 ZINC000261884930 135259970 /nfs/dbraw/zinc/25/99/70/135259970.db2.gz SERZUDAPCUWLMV-VKHMYHEASA-N 0 0 237.185 0.499 10 0 BCAERN C[C@@H]1CCCCN1C(=O)[C@H]1NCCO[C@@H]1C ZINC000261901948 135261859 /nfs/dbraw/zinc/26/18/59/135261859.db2.gz HUUFVJXUNCVRGW-MXWKQRLJSA-N 0 0 226.320 0.764 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCC(C)(C)C ZINC000261919635 135262935 /nfs/dbraw/zinc/26/29/35/135262935.db2.gz KDPFZYOATGBTRG-ZJUUUORDSA-N 0 0 228.336 0.916 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262018973 135273445 /nfs/dbraw/zinc/27/34/45/135273445.db2.gz WIRMFPCSAFZHKB-RCWTZXSCSA-N 0 0 226.320 0.668 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000262034944 135274577 /nfs/dbraw/zinc/27/45/77/135274577.db2.gz XVQJOIFFWWPZLO-YFKTTZPYSA-N 0 0 240.347 0.868 10 0 BCAERN CS[C@H](C)CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000262099987 135278431 /nfs/dbraw/zinc/27/84/31/135278431.db2.gz DPYPMWRGRJAPKW-HLTSFMKQSA-N 0 0 232.349 0.231 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)C[C@H](C)O1 ZINC000262165924 135282872 /nfs/dbraw/zinc/28/28/72/135282872.db2.gz HHQPSCRPMNAFDV-IUCAKERBSA-N 0 0 240.307 0.528 10 0 BCAERN COC[C@H](N)C(=O)Nc1ncc(C(C)=O)s1 ZINC000262271383 135289278 /nfs/dbraw/zinc/28/92/78/135289278.db2.gz KLIPWCWDGNMLEC-LURJTMIESA-N 0 0 243.288 0.258 10 0 BCAERN COCCC(=O)N(C)CC1CC(O)C1 ZINC000084453122 135311742 /nfs/dbraw/zinc/31/17/42/135311742.db2.gz ZDIUTUMBJZVFPU-UHFFFAOYSA-N 0 0 201.266 0.252 10 0 BCAERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)C2CC2)C1 ZINC000262854790 135321748 /nfs/dbraw/zinc/32/17/48/135321748.db2.gz XUDDXVJYESTPTG-UHFFFAOYSA-N 0 0 240.303 0.450 10 0 BCAERN Cc1nnc2c(N[C@@H]3CCCNC3=O)nccn12 ZINC000079469738 135322321 /nfs/dbraw/zinc/32/23/21/135322321.db2.gz OQNUNVHIVDSLFC-MRVPVSSYSA-N 0 0 246.274 0.123 10 0 BCAERN O=C(NC1CCOCC1)[C@H]1CC(F)(F)CN1 ZINC000262918647 135323935 /nfs/dbraw/zinc/32/39/35/135323935.db2.gz GRNICSVEPUCVPE-MRVPVSSYSA-N 0 0 234.246 0.279 10 0 BCAERN O=C(NC[C@@H]1CCOC1)[C@H]1CC(F)(F)CN1 ZINC000262970484 135325451 /nfs/dbraw/zinc/32/54/51/135325451.db2.gz LRYKOOXVMVRSRN-JGVFFNPUSA-N 0 0 234.246 0.136 10 0 BCAERN O=C(NC[C@H]1CCOC1)[C@H]1CC(F)(F)CN1 ZINC000262970482 135326011 /nfs/dbraw/zinc/32/60/11/135326011.db2.gz LRYKOOXVMVRSRN-HTQZYQBOSA-N 0 0 234.246 0.136 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000263009503 135326516 /nfs/dbraw/zinc/32/65/16/135326516.db2.gz POPFDNMHQZIALV-SFYZADRCSA-N 0 0 234.246 0.231 10 0 BCAERN CO[C@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000263009502 135326953 /nfs/dbraw/zinc/32/69/53/135326953.db2.gz POPFDNMHQZIALV-JGVFFNPUSA-N 0 0 234.246 0.231 10 0 BCAERN COC1CCN(C(=O)[C@H]2CC(F)(F)CN2)CC1 ZINC000263031667 135328483 /nfs/dbraw/zinc/32/84/83/135328483.db2.gz RYPLJFAQORDRCU-SECBINFHSA-N 0 0 248.273 0.621 10 0 BCAERN Cn1ccnc1CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000263150669 135335890 /nfs/dbraw/zinc/33/58/90/135335890.db2.gz DAWKONAUQIESFW-ZETCQYMHSA-N 0 0 244.245 0.034 10 0 BCAERN CN(Cc1ccon1)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000263227146 135340826 /nfs/dbraw/zinc/34/08/26/135340826.db2.gz MYJHHKSRGACNTK-QMMMGPOBSA-N 0 0 245.229 0.630 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCCC[C@H]1O)C1CC1 ZINC000299998366 135383996 /nfs/dbraw/zinc/38/39/96/135383996.db2.gz XOASPNUVIFLTMM-GMTAPVOTSA-N 0 0 227.304 0.831 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)COCCOC ZINC000075373584 135390238 /nfs/dbraw/zinc/39/02/38/135390238.db2.gz UWPXEOPCNDNXHP-UWVGGRQHSA-N 0 0 215.293 0.954 10 0 BCAERN CC(C)OCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000335098084 135409214 /nfs/dbraw/zinc/40/92/14/135409214.db2.gz PLSQMPCVLMFNQW-NXEZZACHSA-N 0 0 215.293 0.641 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CCCSC)C1 ZINC000345492722 135471139 /nfs/dbraw/zinc/47/11/39/135471139.db2.gz RMKAXSNPIJGYCZ-VHSXEESVSA-N 0 0 247.360 0.738 10 0 BCAERN CO[C@]1(C(=O)NCCC(C)C)CCOC1 ZINC000352227209 135500509 /nfs/dbraw/zinc/50/05/09/135500509.db2.gz ICTGSKXIGHDADD-LLVKDONJSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)NCC1CC1 ZINC000334511009 135531861 /nfs/dbraw/zinc/53/18/61/135531861.db2.gz RFANAIMCJQIKRU-WCBMZHEXSA-N 0 0 212.293 0.951 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)C1CCCC1 ZINC000096554460 135627163 /nfs/dbraw/zinc/62/71/63/135627163.db2.gz QGZADCNONVVCFW-PSASIEDQSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(NCCC(F)(F)F)[C@@H]1CNC(=O)C1 ZINC000097711966 135631905 /nfs/dbraw/zinc/63/19/05/135631905.db2.gz DBOCRYDFNGMQMN-YFKPBYRVSA-N 0 0 224.182 0.191 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N(C)CC(C)(CO)CO ZINC000345156209 135884527 /nfs/dbraw/zinc/88/45/27/135884527.db2.gz VXVWCGALZOWENS-GHMZBOCLSA-N 0 0 243.347 0.872 10 0 BCAERN CCCS(=O)(=O)N1CC[C@](O)(C2CC2)C1 ZINC000335336410 136055714 /nfs/dbraw/zinc/05/57/14/136055714.db2.gz IRGZEHWBMHXVEQ-SNVBAGLBSA-N 0 0 233.333 0.573 10 0 BCAERN C[C@H](C(F)(F)F)S(=O)(=O)[N-][C@@H]1CC[NH2+]C1 ZINC000335372697 136084176 /nfs/dbraw/zinc/08/41/76/136084176.db2.gz NTGCFRVRMFLKKF-PHDIDXHHSA-N 0 0 246.254 0.219 10 0 BCAERN C[C@@H](CO)NC(=O)C(C)(C)Br ZINC000062153027 397734473 /nfs/dbraw/zinc/73/44/73/397734473.db2.gz XJFFUIIYEPJEGI-YFKPBYRVSA-N 0 0 224.098 0.657 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)n1C ZINC000281645731 397756041 /nfs/dbraw/zinc/75/60/41/397756041.db2.gz AZXALSIWSOATSN-VHSXEESVSA-N 0 0 249.314 0.730 10 0 BCAERN CCN(CC(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110351578 397812445 /nfs/dbraw/zinc/81/24/45/397812445.db2.gz NEVXZCSSRHHHGC-VIFPVBQESA-N 0 0 212.293 0.627 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCCCO1 ZINC000189578064 397849339 /nfs/dbraw/zinc/84/93/39/397849339.db2.gz AWJBFDLNCNLNOZ-YUMQZZPRSA-N 0 0 213.233 0.350 10 0 BCAERN CC[C@H](Nc1ncnc2c1ncn2C)C(N)=O ZINC000643172341 397950048 /nfs/dbraw/zinc/95/00/48/397950048.db2.gz HMZSXAOAVBBBAF-LURJTMIESA-N 0 0 234.263 0.039 10 0 BCAERN NS(=O)(=O)Nc1ncccc1Cl ZINC000231771348 397950597 /nfs/dbraw/zinc/95/05/97/397950597.db2.gz DQYXESLGSFKLLT-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN N[C@@]1(c2cncs2)CCS(=O)(=O)C1 ZINC000575466830 397951314 /nfs/dbraw/zinc/95/13/14/397951314.db2.gz JIBHUHIUVSPXJE-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN Fc1nc(Cl)nc(-n2cncn2)n1 ZINC000575472213 397954679 /nfs/dbraw/zinc/95/46/79/397954679.db2.gz MHPPSBPZGDIJMP-UHFFFAOYSA-N 0 0 200.564 0.245 10 0 BCAERN COC[C@@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000382532607 397955727 /nfs/dbraw/zinc/95/57/27/397955727.db2.gz ATZGNTRMQFOXAQ-WYFGTUCQSA-N 0 0 227.304 0.546 10 0 BCAERN CO[C@@]12OC[C@@]3(O)CCC[C@]31CC[C@H]2O ZINC000211631238 398049280 /nfs/dbraw/zinc/04/92/80/398049280.db2.gz XHPVGRAVAKXEDE-RCWTZXSCSA-N 0 0 214.261 0.415 10 0 BCAERN COC(=O)c1c(O)cc(N)cc1[N+](=O)[O-] ZINC000575639691 398038542 /nfs/dbraw/zinc/03/85/42/398038542.db2.gz KECLDPQCHLARQH-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN Cc1cc([C@@H](N)c2cn(C)nn2)sn1 ZINC000307078346 397977318 /nfs/dbraw/zinc/97/73/18/397977318.db2.gz FCJDAAXMYIFZJV-QMMMGPOBSA-N 0 0 209.278 0.628 10 0 BCAERN COC(=O)[C@@]1(C)N[C@@H](C)Cc2nc[nH]c21 ZINC000584883733 397981464 /nfs/dbraw/zinc/98/14/64/397981464.db2.gz ADWRWKGBUKIRCV-WKEGUHRASA-N 0 0 209.249 0.332 10 0 BCAERN COC[C@@H](CN1CCCC[C@H]1C(=O)OC)OC ZINC000595284689 397987381 /nfs/dbraw/zinc/98/73/81/397987381.db2.gz BMXVPMNJPWMFCH-MNOVXSKESA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)[C@@H](OC1=NC(=O)CC1)SC ZINC000584658753 398082439 /nfs/dbraw/zinc/08/24/39/398082439.db2.gz NMZOHEYGTRHMAD-QMMMGPOBSA-N 0 0 217.246 0.584 10 0 BCAERN CC1([C@H]2[C@H]3CC[C@@H]4C[C@@H](O)[C@@H]2ON43)OCCO1 ZINC000584659822 398083217 /nfs/dbraw/zinc/08/32/17/398083217.db2.gz VIHHUURRZJOQPZ-APLZJWDSSA-N 0 0 241.287 0.277 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N(C)CC(=O)N(C)C ZINC000191242463 398102561 /nfs/dbraw/zinc/10/25/61/398102561.db2.gz RZNPHAUREHZPCX-NXEZZACHSA-N 0 0 242.319 0.348 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CC=CCC1)C(N)=O ZINC000291602722 398097281 /nfs/dbraw/zinc/09/72/81/398097281.db2.gz GJUPJGBNWFSQLS-DTWKUNHWSA-N 0 0 210.277 0.723 10 0 BCAERN C[C@H]1[C@H](O)CCCN1Cc1ncnn1C ZINC000384983872 398121376 /nfs/dbraw/zinc/12/13/76/398121376.db2.gz ZLDGTCIDYXVKIA-DTWKUNHWSA-N 0 0 210.281 0.160 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ncc(C)cn2)C1 ZINC000284540050 398127339 /nfs/dbraw/zinc/12/73/39/398127339.db2.gz LORPNIMHFFHNNQ-VHSXEESVSA-N 0 0 223.276 0.371 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)NCC1CC(O)C1 ZINC000086759309 322869071 /nfs/dbraw/zinc/86/90/71/322869071.db2.gz CQEKYONPALEHBK-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040470293 167095892 /nfs/dbraw/zinc/09/58/92/167095892.db2.gz ASLWIXFVQWRDPG-MRVPVSSYSA-N 0 0 214.265 0.060 10 0 BCAERN CC(C)[NH2+]CC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070556881 167096375 /nfs/dbraw/zinc/09/63/75/167096375.db2.gz YAUPWMVEEHZKBR-NXEZZACHSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)NS(=O)(=O)[C@@H](C)c1cnccn1 ZINC000095088524 167127177 /nfs/dbraw/zinc/12/71/77/167127177.db2.gz LLNYZSQYHCHMKL-QMMMGPOBSA-N 0 0 229.305 0.865 10 0 BCAERN CC(C)NS(=O)(=O)[C@H](C)c1cnccn1 ZINC000095088525 167128477 /nfs/dbraw/zinc/12/84/77/167128477.db2.gz LLNYZSQYHCHMKL-MRVPVSSYSA-N 0 0 229.305 0.865 10 0 BCAERN CC(C)[NH2+][C@@]1(CO)COc2cc(O)ccc21 ZINC000038115528 167136848 /nfs/dbraw/zinc/13/68/48/167136848.db2.gz ANKMLTVFOLRVRQ-LBPRGKRZSA-N 0 0 223.272 0.970 10 0 BCAERN C[C@@H](CO)NC(=O)N(C)CC(F)(F)F ZINC000337082871 175753061 /nfs/dbraw/zinc/75/30/61/175753061.db2.gz BAIWHUZNLMESKC-YFKPBYRVSA-N 0 0 214.187 0.571 10 0 BCAERN CC(C)SCC(=O)N1CCO[C@H](CO)C1 ZINC000088093311 322886825 /nfs/dbraw/zinc/88/68/25/322886825.db2.gz PMSMFDGCAVMWSH-VIFPVBQESA-N 0 0 233.333 0.348 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCc2cc[nH]n2)O1 ZINC000087917313 322887145 /nfs/dbraw/zinc/88/71/45/322887145.db2.gz RMUSQHHOLOZAAB-CBAPKCEASA-N 0 0 209.249 0.593 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)C2([NH3+])CCCC2)CC1 ZINC000225415756 487570842 /nfs/dbraw/zinc/57/08/42/487570842.db2.gz AJCSIYBNQYEPFE-SNVBAGLBSA-N 0 0 240.347 0.877 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)c1cccnc1 ZINC000074774710 487573480 /nfs/dbraw/zinc/57/34/80/487573480.db2.gz WIOPJBVFEYFBDN-GFCCVEGCSA-N 0 0 249.314 0.484 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393358592 487574144 /nfs/dbraw/zinc/57/41/44/487574144.db2.gz YEGGIDGSAZPXIH-SFYZADRCSA-N 0 0 236.275 0.115 10 0 BCAERN CC1CC(C(=O)NC[C@@]2(O)CCOC2)C1 ZINC000533716908 322901713 /nfs/dbraw/zinc/90/17/13/322901713.db2.gz ULQHINIMVDCCHW-AMUVOQDHSA-N 0 0 213.277 0.300 10 0 BCAERN CO[C@](C)(CO)CNC(=O)C1CC(C)C1 ZINC000655214244 409585796 /nfs/dbraw/zinc/58/57/96/409585796.db2.gz WYRRQGARKGCAGY-AMUVOQDHSA-N 0 0 215.293 0.546 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@H]1CCC[C@H]1C ZINC000655215050 409593640 /nfs/dbraw/zinc/59/36/40/409593640.db2.gz CDJKJGKTZTZIRJ-SCVCMEIPSA-N 0 0 229.320 0.936 10 0 BCAERN CS(=O)(=O)c1ccccc1-n1ccc(N)n1 ZINC000040516829 409821854 /nfs/dbraw/zinc/82/18/54/409821854.db2.gz BHHHHUYTTSNNAF-UHFFFAOYSA-N 0 0 237.284 0.858 10 0 BCAERN O=C(N1CCO[C@@H](CO)C1)N1CCCCCC1 ZINC000127937325 409888596 /nfs/dbraw/zinc/88/85/96/409888596.db2.gz MIRLBWZBOQWIPX-LLVKDONJSA-N 0 0 242.319 0.676 10 0 BCAERN C[C@@H]1SCC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000308925675 409936858 /nfs/dbraw/zinc/93/68/58/409936858.db2.gz KLFLDWIIAAJZNL-FXQIFTODSA-N 0 0 228.317 0.133 10 0 BCAERN Brc1cnc2c(n1)CNC2 ZINC000096032524 166104730 /nfs/dbraw/zinc/10/47/30/166104730.db2.gz PEXADXIDTPMMQX-UHFFFAOYSA-N 0 0 200.039 0.842 10 0 BCAERN CCN(CC)C(=O)C(=O)N(CC)CC ZINC000005708324 169744216 /nfs/dbraw/zinc/74/42/16/169744216.db2.gz CGYBEFMHOFJBIX-UHFFFAOYSA-N 0 0 200.282 0.723 10 0 BCAERN CC(C)CCN(C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000393292816 410673719 /nfs/dbraw/zinc/67/37/19/410673719.db2.gz GLMVYMIFXAQLMG-MNOVXSKESA-N 0 0 228.336 0.868 10 0 BCAERN CC(C)(C)NC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000040167482 166621247 /nfs/dbraw/zinc/62/12/47/166621247.db2.gz KMFOVQPLRIDEKP-JTQLQIEISA-N 0 0 248.348 0.661 10 0 BCAERN CC(C)(C)OC(=O)N(CC[NH3+])CC(=O)[O-] ZINC000146970480 166643995 /nfs/dbraw/zinc/64/39/95/166643995.db2.gz XDGIJUUNOMQHSJ-UHFFFAOYSA-N 0 0 218.253 0.267 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCc2ncnn2C1 ZINC000082277274 166770820 /nfs/dbraw/zinc/77/08/20/166770820.db2.gz QSOLCCVGAUVUCP-VIFPVBQESA-N 0 0 222.292 0.755 10 0 BCAERN OC[C@H]1COCCN1CCO[C@H]1CC1(F)F ZINC000661563145 410840589 /nfs/dbraw/zinc/84/05/89/410840589.db2.gz VIZIYPVSAFUVOA-IUCAKERBSA-N 0 0 237.246 0.104 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000040483000 410876514 /nfs/dbraw/zinc/87/65/14/410876514.db2.gz OEZHVWQLBKQPLE-CIUDSAMLSA-N 0 0 230.308 0.729 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]([NH3+])[C@H](C)CC)C(=O)[O-] ZINC000040490738 410877875 /nfs/dbraw/zinc/87/78/75/410877875.db2.gz OEZHVWQLBKQPLE-VGMNWLOBSA-N 0 0 230.308 0.729 10 0 BCAERN CC(C)CNc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000062669570 167014872 /nfs/dbraw/zinc/01/48/72/167014872.db2.gz LMRPVKRHJDLIIS-UHFFFAOYSA-N 0 0 243.332 0.949 10 0 BCAERN CC(C)COC(=S)NC1=CCS(=O)(=O)C1 ZINC000100851106 167023663 /nfs/dbraw/zinc/02/36/63/167023663.db2.gz UYRRAWWNAYPHSH-UHFFFAOYSA-N 0 0 249.357 0.846 10 0 BCAERN CC(C)NC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000306743432 167070397 /nfs/dbraw/zinc/07/03/97/167070397.db2.gz XFXFYPHKUSMANE-IUCAKERBSA-N 0 0 200.282 0.950 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCCn2ncnc21 ZINC000176696823 167077237 /nfs/dbraw/zinc/07/72/37/167077237.db2.gz VRWOUBSRWLTUMQ-QMMMGPOBSA-N 0 0 223.280 0.821 10 0 BCAERN CC(C)NC(=O)[C@@H](C)[N@H+](CCC(=O)[O-])C1CC1 ZINC000037593430 167080082 /nfs/dbraw/zinc/08/00/82/167080082.db2.gz OLZRYFJXAOZNGA-SECBINFHSA-N 0 0 242.319 0.839 10 0 BCAERN CC(C)NS(=O)(=O)C1[C@H](C)COC[C@@H]1C ZINC000095088548 167122837 /nfs/dbraw/zinc/12/28/37/167122837.db2.gz XNNMVFXEFJVGQV-ULKQDVFKSA-N 0 0 235.349 0.985 10 0 BCAERN CC(C)NS(=O)(=O)c1cnccn1 ZINC000095088543 167130436 /nfs/dbraw/zinc/13/04/36/167130436.db2.gz ZVISOLVPSHWUQU-UHFFFAOYSA-N 0 0 201.251 0.163 10 0 BCAERN CC(C)[NH2+][C@@H](C(=O)[O-])C1CCOCC1 ZINC000052178982 167130788 /nfs/dbraw/zinc/13/07/88/167130788.db2.gz SHQDENCUFCQABC-SECBINFHSA-N 0 0 201.266 0.864 10 0 BCAERN Cc1ccccc1[C@H](C)NC(=O)CNC(N)=O ZINC000041298684 410916202 /nfs/dbraw/zinc/91/62/02/410916202.db2.gz YEKVYBYZIXBFET-VIFPVBQESA-N 0 0 235.287 0.841 10 0 BCAERN CC(C)Oc1cc(O)cc(S(N)(=O)=O)c1 ZINC000095710629 167288727 /nfs/dbraw/zinc/28/87/27/167288727.db2.gz ZZOMZELOCYRWKE-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)Oc1ccccc1CNn1nnnc1N ZINC000026482440 167310940 /nfs/dbraw/zinc/31/09/40/167310940.db2.gz PMYAEQFEUDDASV-UHFFFAOYSA-N 0 0 248.290 0.786 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)N1C[C@@H](C(=O)[O-])CC1=O ZINC000049194599 167392976 /nfs/dbraw/zinc/39/29/76/167392976.db2.gz FCFZIRBJQFIAPY-VHSXEESVSA-N 0 0 242.319 0.506 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000049196766 167394308 /nfs/dbraw/zinc/39/43/08/167394308.db2.gz LPLCOFUKIQUWBU-LPEHRKFASA-N 0 0 242.319 0.410 10 0 BCAERN CC(C)[C@]1(C)C[C@@H]1NC(=O)C1(CO)COC1 ZINC000333581968 167541187 /nfs/dbraw/zinc/54/11/87/167541187.db2.gz AGODQDNJYWQSLS-ONGXEEELSA-N 0 0 227.304 0.546 10 0 BCAERN CC(C)[S@@](=O)CCn1cc(N)ccc1=O ZINC000040971792 167546109 /nfs/dbraw/zinc/54/61/09/167546109.db2.gz VLVUGDILXSHMIL-OAHLLOKOSA-N 0 0 228.317 0.588 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)c1ccccn1 ZINC000110357751 411082901 /nfs/dbraw/zinc/08/29/01/411082901.db2.gz INTNUZGOXCURHR-DTWKUNHWSA-N 0 0 233.271 0.395 10 0 BCAERN CCOC1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110355899 411083356 /nfs/dbraw/zinc/08/33/56/411083356.db2.gz CMLOIUXVVXPKEF-SECBINFHSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)c1cccnc1 ZINC000110358047 411083527 /nfs/dbraw/zinc/08/35/27/411083527.db2.gz CUPTUXQJOYAKAN-SCZZXKLOSA-N 0 0 233.271 0.395 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@H]1CCC(=O)NC1 ZINC000106869458 411129795 /nfs/dbraw/zinc/12/97/95/411129795.db2.gz MJXOAURCTIWYEA-UWVGGRQHSA-N 0 0 240.303 0.198 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@@H]1CCC(=O)NC1 ZINC000061192232 411154671 /nfs/dbraw/zinc/15/46/71/411154671.db2.gz MJXOAURCTIWYEA-ZJUUUORDSA-N 0 0 240.303 0.198 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H]1CCC(=O)NC1 ZINC000047983857 411171121 /nfs/dbraw/zinc/17/11/21/411171121.db2.gz ONFXDSRUTLKCOK-DTWKUNHWSA-N 0 0 212.293 0.673 10 0 BCAERN NC(=O)[C@H](O)c1cccc(Cl)c1F ZINC000229251268 411189882 /nfs/dbraw/zinc/18/98/82/411189882.db2.gz YRHOYCOUDIYNMN-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN CCc1noc(CN2C[C@H](C)C[C@H](O)C2)n1 ZINC000401510924 411207505 /nfs/dbraw/zinc/20/75/05/411207505.db2.gz VVBLUQSIWYAXNL-BDAKNGLRSA-N 0 0 225.292 0.835 10 0 BCAERN CCc1nnc(CN(C[C@H](C)O)C2CC2)n1C ZINC000653899158 411214969 /nfs/dbraw/zinc/21/49/69/411214969.db2.gz ZOXLIAIQGMPQTK-VIFPVBQESA-N 0 0 238.335 0.723 10 0 BCAERN C[NH2+][C@@H](C)C(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000310443383 411238407 /nfs/dbraw/zinc/23/84/07/411238407.db2.gz TUECEIVULIFJTG-GXSJLCMTSA-N 0 0 236.319 0.692 10 0 BCAERN CCC[C@@H](NC(=O)CC[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000310520058 411239170 /nfs/dbraw/zinc/23/91/70/411239170.db2.gz WLJRPZKBSNKXEV-VHSXEESVSA-N 0 0 242.319 0.888 10 0 BCAERN COC(=O)N1CCOC[C@@H](n2ccc(N)n2)C1 ZINC000616661252 411261511 /nfs/dbraw/zinc/26/15/11/411261511.db2.gz NTOPZZZREYCMGH-QMMMGPOBSA-N 0 0 240.263 0.105 10 0 BCAERN Nc1ccc(C(=O)NCC[C@H]2CCCO2)cn1 ZINC000050709649 411266638 /nfs/dbraw/zinc/26/66/38/411266638.db2.gz QKQACOREEDVZPS-SNVBAGLBSA-N 0 0 235.287 0.963 10 0 BCAERN CC/C=C/[C@H](O)[C@@H](CO)NC(=O)CCC ZINC000238235270 167857454 /nfs/dbraw/zinc/85/74/54/167857454.db2.gz RFUHJMNJCTZWHV-NVETZNIKSA-N 0 0 215.293 0.591 10 0 BCAERN C[C@@](N)(C[NH+]1CCC(C)(C)CC1)C(=O)[O-] ZINC000061821865 167920738 /nfs/dbraw/zinc/92/07/38/167920738.db2.gz HJJTZGOWBSIOEQ-LLVKDONJSA-N 0 0 214.309 0.910 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616651612 411259735 /nfs/dbraw/zinc/25/97/35/411259735.db2.gz HVLJPONIEDHOHX-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616647737 411259825 /nfs/dbraw/zinc/25/98/25/411259825.db2.gz PVGIMGMOHWJOLC-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@H](c2cc(N)n[nH]2)CC1 ZINC000616664962 411260715 /nfs/dbraw/zinc/26/07/15/411260715.db2.gz YVDFKSVSOZZBBS-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCO[C@H](c2c[nH]nc2N)CC1 ZINC000616664973 411261026 /nfs/dbraw/zinc/26/10/26/411261026.db2.gz ZGRSHZWYLHBGNT-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN CC1(C)CN(C(=O)N2CCOCC2)CC[C@@H]1O ZINC000310166454 167948237 /nfs/dbraw/zinc/94/82/37/167948237.db2.gz NKVAPKVJHPOATI-JTQLQIEISA-N 0 0 242.319 0.531 10 0 BCAERN CC1(C)COCCN1C(=O)c1cc(N)c[nH]1 ZINC000042461115 167970803 /nfs/dbraw/zinc/97/08/03/167970803.db2.gz IOGGJRAHYOBWOI-UHFFFAOYSA-N 0 0 223.276 0.848 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000403995748 411371331 /nfs/dbraw/zinc/37/13/31/411371331.db2.gz GFXLAJWWXDLYHH-YTWAJWBKSA-N 0 0 224.304 0.232 10 0 BCAERN O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@@H]1COCCN1 ZINC000403300105 411337021 /nfs/dbraw/zinc/33/70/21/411337021.db2.gz XUWZCGMENFIQDJ-DBIOUOCHSA-N 0 0 224.304 0.280 10 0 BCAERN O=C(N[C@@H]1CC[C@H]2C[C@H]2C1)[C@@H]1CNC(=O)C1 ZINC000403323164 411341828 /nfs/dbraw/zinc/34/18/28/411341828.db2.gz MRQNNDPMKMXORG-AATLWQCWSA-N 0 0 222.288 0.427 10 0 BCAERN C[C@@H](Cc1ccccn1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000654136481 411341893 /nfs/dbraw/zinc/34/18/93/411341893.db2.gz GQEQUPNXRZSXJH-UWVGGRQHSA-N 0 0 247.298 0.265 10 0 BCAERN CC1(C)[C@H]([NH3+])[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000100499691 168004861 /nfs/dbraw/zinc/00/48/61/168004861.db2.gz NMRVTMYIMWZKKW-NTSWFWBYSA-N 0 0 201.246 0.233 10 0 in-vitro BCAERN CC1(C)[C@H](CO)[C@@H](CO)C(C)(C)N1O ZINC000100135218 168005063 /nfs/dbraw/zinc/00/50/63/168005063.db2.gz DGMNMJFNHPPVTA-HTQZYQBOSA-N 0 0 202.274 0.422 10 0 BCAERN CC1(C)[C@H](CO)[C@@H](CO)C(C)(C)N1O ZINC000033742168 168005450 /nfs/dbraw/zinc/00/54/50/168005450.db2.gz SPVKSISDYQXHBN-HTQZYQBOSA-N 0 0 203.282 0.465 10 0 in-vitro BCAERN CC1(O)CN(C(=O)C[C@H]2CCCCNC2=O)C1 ZINC000328684740 168068147 /nfs/dbraw/zinc/06/81/47/168068147.db2.gz FEDIGYRGBDDQSW-SECBINFHSA-N 0 0 240.303 0.726 10 0 BCAERN CC1=C(C(=O)N[C@@H]2CCC(=O)NC2)CCC1 ZINC000333022640 168078197 /nfs/dbraw/zinc/07/81/97/168078197.db2.gz FMJPVDZLUCUPHP-SECBINFHSA-N 0 0 222.288 0.882 10 0 BCAERN C[C@@H]([NH2+]CC(=O)NC1CCC(C)CC1)C(=O)[O-] ZINC000035387119 168161286 /nfs/dbraw/zinc/16/12/86/168161286.db2.gz BTCILUKYIPUKBH-HWOCKDDLSA-N 0 0 242.319 0.744 10 0 BCAERN CC1CCN(S(=O)(=O)c2c[nH]nc2N)CC1 ZINC000037471404 168185912 /nfs/dbraw/zinc/18/59/12/168185912.db2.gz RCECFYLUGWNVSK-UHFFFAOYSA-N 0 0 244.320 0.413 10 0 BCAERN CCC(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000127547429 168218098 /nfs/dbraw/zinc/21/80/98/168218098.db2.gz HZSHEKJYTKMJKR-SNVBAGLBSA-N 0 0 222.292 0.927 10 0 BCAERN CCC(=O)Nc1nnc(C2=COCCO2)o1 ZINC000004264459 168248349 /nfs/dbraw/zinc/24/83/49/168248349.db2.gz AHCGEEJNEDYLRL-UHFFFAOYSA-N 0 0 225.204 0.763 10 0 BCAERN CCC(=O)Nc1nc(C(=O)NC)cs1 ZINC000008736555 168248389 /nfs/dbraw/zinc/24/83/89/168248389.db2.gz UVDGLBJLQITAQL-UHFFFAOYSA-N 0 0 213.262 0.851 10 0 BCAERN CCC(=O)OC[C@H](CO)OC(=O)CC ZINC000034278856 168249370 /nfs/dbraw/zinc/24/93/70/168249370.db2.gz PPLUPPGMFOKIQT-ZETCQYMHSA-N 0 0 204.222 0.254 10 0 BCAERN O=C(NC1CC2(CCC2)C1)[C@H]1CNC(=O)C1 ZINC000652973010 411387251 /nfs/dbraw/zinc/38/72/51/411387251.db2.gz XDNFBKAQVOQYBR-MRVPVSSYSA-N 0 0 222.288 0.571 10 0 BCAERN CN(C)S(=O)(=O)N1C[C@H]2CCC[C@H]21 ZINC000307048944 411464648 /nfs/dbraw/zinc/46/46/48/411464648.db2.gz CIAOSZFLFSSYCH-HTQZYQBOSA-N 0 0 204.295 0.277 10 0 BCAERN CCN1CCO[C@H](S(C)(=O)=O)CC1 ZINC000616687265 411414695 /nfs/dbraw/zinc/41/46/95/411414695.db2.gz RBQLSWOURPEJDX-MRVPVSSYSA-N 0 0 207.295 0.099 10 0 BCAERN C[C@@H]1C[C@@H]1NCc1nnn(C(C)(C)C)n1 ZINC000657347148 411471633 /nfs/dbraw/zinc/47/16/33/411471633.db2.gz UYKHANUPPVKSOH-SFYZADRCSA-N 0 0 209.297 0.926 10 0 BCAERN CCN1C(=O)C[C@H]([C@H]2CC[C@H](C)O2)C1=O ZINC000039101535 169947512 /nfs/dbraw/zinc/94/75/12/169947512.db2.gz LGBBCXRQJCVAEK-DJLDLDEBSA-N 0 0 211.261 0.949 10 0 BCAERN CCN1CN(C[C@H](C)O)CNC1=S ZINC000039100876 170026007 /nfs/dbraw/zinc/02/60/07/170026007.db2.gz YHMVVOBXGKSJJJ-ZETCQYMHSA-N 0 0 203.311 0.206 10 0 BCAERN CCNC(=O)CN(C)c1cccc(F)c1N ZINC000049726883 170055258 /nfs/dbraw/zinc/05/52/58/170055258.db2.gz LSPNELNMMUCIBQ-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN O=C1NCC[C@H]1[NH2+]Cc1[nH]nc2ccccc21 ZINC000657525951 411542715 /nfs/dbraw/zinc/54/27/15/411542715.db2.gz XCPDTFCYBFTLHM-SNVBAGLBSA-N 0 0 230.271 0.541 10 0 BCAERN CCNC(=O)CNC(=O)c1cc(N)c(C)s1 ZINC000040304300 170063933 /nfs/dbraw/zinc/06/39/33/170063933.db2.gz UDBIMXIWVPXROC-UHFFFAOYSA-N 0 0 241.316 0.505 10 0 BCAERN CCNC(=O)CNCC(=O)Nc1ccccc1 ZINC000035142095 170064119 /nfs/dbraw/zinc/06/41/19/170064119.db2.gz DSYPWNWHFRUGBL-UHFFFAOYSA-N 0 0 235.287 0.351 10 0 BCAERN CCNC(=O)CNc1cc(Cl)ncn1 ZINC000048631258 170067020 /nfs/dbraw/zinc/06/70/20/170067020.db2.gz OOEHMYSSLVRNAP-UHFFFAOYSA-N 0 0 214.656 0.678 10 0 BCAERN CCNC(=O)COc1ccc(CO)cc1OC ZINC000020032016 170067499 /nfs/dbraw/zinc/06/74/99/170067499.db2.gz IVHXHKDWGVDORE-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CCNC(=O)CNc1nnc(CC)c(CC)n1 ZINC000097837013 170067540 /nfs/dbraw/zinc/06/75/40/170067540.db2.gz NNNXGVOELIVTSH-UHFFFAOYSA-N 0 0 237.307 0.544 10 0 BCAERN CCNC(=O)COc1cc(F)ccc1N ZINC000022145996 170067798 /nfs/dbraw/zinc/06/77/98/170067798.db2.gz NAMQRHMGCCUQTR-UHFFFAOYSA-N 0 0 212.224 0.923 10 0 BCAERN CCNC(=O)CSc1ccc(N)cn1 ZINC000037191806 170069181 /nfs/dbraw/zinc/06/91/81/170069181.db2.gz MZZDJHWXZQPVMW-UHFFFAOYSA-N 0 0 211.290 0.892 10 0 BCAERN CCNC(=O)Cn1c(C)c(C)c2c1ncnc2N ZINC000036780117 170070947 /nfs/dbraw/zinc/07/09/47/170070947.db2.gz VAXIHHWBWCHZIP-UHFFFAOYSA-N 0 0 247.302 0.766 10 0 BCAERN CCNC(=O)NC(=O)[C@H](C)n1cccn1 ZINC000104299384 170078415 /nfs/dbraw/zinc/07/84/15/170078415.db2.gz PFCHTVIKAPACBE-ZETCQYMHSA-N 0 0 210.237 0.290 10 0 BCAERN CCNC(=O)Nc1cnn(CC(=O)OC)c1 ZINC000038030569 170085466 /nfs/dbraw/zinc/08/54/66/170085466.db2.gz DZWCTOVQPJBTRO-UHFFFAOYSA-N 0 0 226.236 0.198 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ccc(N)c(OC)n1 ZINC000049193464 170089388 /nfs/dbraw/zinc/08/93/88/170089388.db2.gz CIONONNYTWHYDC-SSDOTTSWSA-N 0 0 238.291 0.609 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ccc(N)c2nonc21 ZINC000049193593 170089524 /nfs/dbraw/zinc/08/95/24/170089524.db2.gz ACRWSTHPLKMSSP-ZCFIWIBFSA-N 0 0 249.274 0.742 10 0 BCAERN CCNC(=O)[C@@H](C)Sc1nnc(N)n1C ZINC000042238687 170090116 /nfs/dbraw/zinc/09/01/16/170090116.db2.gz UHMDRYCLLDMDIU-RXMQYKEDSA-N 0 0 229.309 0.014 10 0 BCAERN CCNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028046 170092518 /nfs/dbraw/zinc/09/25/18/170092518.db2.gz VEFRTWPQFIIFHD-VHSXEESVSA-N 0 0 242.319 0.840 10 0 BCAERN CCNC(=O)[C@H](C)[N@@H+]1CC[C@@](CC)(C(=O)[O-])C1 ZINC000062936908 170092620 /nfs/dbraw/zinc/09/26/20/170092620.db2.gz BCDDPZWASSWYNS-JOYOIKCWSA-N 0 0 242.319 0.698 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)c1c(C)cccc1N ZINC000036796774 170094459 /nfs/dbraw/zinc/09/44/59/170094459.db2.gz OAVRCZURTITPRJ-VIFPVBQESA-N 0 0 249.314 0.832 10 0 BCAERN CCNC(=O)[C@H](C)Sc1nc(N)cc(N)n1 ZINC000006977960 170096725 /nfs/dbraw/zinc/09/67/25/170096725.db2.gz HYPQTFBOUBJNCN-YFKPBYRVSA-N 0 0 241.320 0.258 10 0 BCAERN CCNC(=O)c1cc2cccnc2nc1N ZINC000075626406 170101289 /nfs/dbraw/zinc/10/12/89/170101289.db2.gz FXBBBUOPDMWOHO-UHFFFAOYSA-N 0 0 216.244 0.962 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000104212926 170107366 /nfs/dbraw/zinc/10/73/66/170107366.db2.gz BNHNRXAZMDJVND-IUCAKERBSA-N 0 0 242.319 0.554 10 0 BCAERN CC[NH2+]CCC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000061297727 170111705 /nfs/dbraw/zinc/11/17/05/170111705.db2.gz XAZGQWMVTPCZJM-UHFFFAOYSA-N 0 0 242.319 0.890 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000061266470 170122197 /nfs/dbraw/zinc/12/21/97/170122197.db2.gz LMQAZEGZXZSISQ-VHSXEESVSA-N 0 0 244.335 0.848 10 0 BCAERN CCNS(=O)(=O)c1c(N)cccc1F ZINC000045147358 170136030 /nfs/dbraw/zinc/13/60/30/170136030.db2.gz GPDFTCNGPMGXTR-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN CCNS(=O)(=O)[C@@H](C)c1nccn1C ZINC000095091580 170136073 /nfs/dbraw/zinc/13/60/73/170136073.db2.gz LPNGKORDYSJEDB-ZETCQYMHSA-N 0 0 217.294 0.420 10 0 BCAERN CCNS(=O)(=O)c1nccnc1C ZINC000095091601 170137991 /nfs/dbraw/zinc/13/79/91/170137991.db2.gz XCFNNVNDEWCMMY-UHFFFAOYSA-N 0 0 201.251 0.083 10 0 BCAERN CC[NH2+][C@@](C)(CN1CCCO[C@H](C)C1)C(=O)[O-] ZINC000061933330 170155154 /nfs/dbraw/zinc/15/51/54/170155154.db2.gz YRACTSZHBXLTBK-PWSUYJOCSA-N 0 0 244.335 0.550 10 0 BCAERN CCN[C@H](C(N)=O)c1ccc(OC)cc1OC ZINC000037869659 170156020 /nfs/dbraw/zinc/15/60/20/170156020.db2.gz HLYWPBDPWLDUBO-NSHDSACASA-N 0 0 238.287 0.840 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000061273174 170156981 /nfs/dbraw/zinc/15/69/81/170156981.db2.gz AQDZMCGKNGBHOT-NXEZZACHSA-N 0 0 242.319 0.840 10 0 BCAERN CC[NH2+][C@H](CCN1C[C@H](C)OC[C@@H]1C)C(=O)[O-] ZINC000062448313 170161705 /nfs/dbraw/zinc/16/17/05/170161705.db2.gz ZEJMIOQQVPYRLI-GARJFASQSA-N 0 0 244.335 0.548 10 0 BCAERN CCN[C@]1(C(N)=O)COc2cc(O)ccc21 ZINC000037869500 170170839 /nfs/dbraw/zinc/17/08/39/170170839.db2.gz BTOSOSOFIVQACQ-LLVKDONJSA-N 0 0 222.244 0.075 10 0 BCAERN CCNc1cc(=N)n(CC)c2[nH]nc(N)c21 ZINC000100241554 170171049 /nfs/dbraw/zinc/17/10/49/170171049.db2.gz LFYUPPHVJUVPJQ-UHFFFAOYSA-N 0 0 220.280 0.878 10 0 BCAERN CCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000037486243 170171173 /nfs/dbraw/zinc/17/11/73/170171173.db2.gz OFNPSKDMSQJMPH-UHFFFAOYSA-N 0 0 226.280 0.207 10 0 BCAERN CCNc1cc(CN2CCNC(=O)CC2)ccn1 ZINC000062101854 170171895 /nfs/dbraw/zinc/17/18/95/170171895.db2.gz LAMKWDPFWGLNBV-UHFFFAOYSA-N 0 0 248.330 0.835 10 0 BCAERN CCNc1ccc(C(=O)N2CC[C@@H](O)C2)cn1 ZINC000061713907 170173557 /nfs/dbraw/zinc/17/35/57/170173557.db2.gz YPUZWAHHPPRETR-SNVBAGLBSA-N 0 0 235.287 0.720 10 0 BCAERN CCNc1ccc(S(N)(=O)=O)cc1N ZINC000036926797 170173990 /nfs/dbraw/zinc/17/39/90/170173990.db2.gz YBQZLRXBOHNZBX-UHFFFAOYSA-N 0 0 215.278 0.348 10 0 BCAERN CCNc1ccc(S(=O)(=O)NC)cc1N ZINC000035339705 170174015 /nfs/dbraw/zinc/17/40/15/170174015.db2.gz GLWRRHHMLIOYEU-UHFFFAOYSA-N 0 0 229.305 0.609 10 0 BCAERN CCOC(=O)C(=O)Nc1ccccc1N ZINC000042431274 170184079 /nfs/dbraw/zinc/18/40/79/170184079.db2.gz OPCUBUXJTYMAKP-UHFFFAOYSA-N 0 0 208.217 0.770 10 0 BCAERN CCOC(=O)C(=O)c1ccc2c(c1)oc(=O)n2C ZINC000051362401 170184772 /nfs/dbraw/zinc/18/47/72/170184772.db2.gz GKFXCRYSSXQNAQ-UHFFFAOYSA-N 0 0 249.222 0.877 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CC[C@H](O)C1 ZINC000002527683 170189417 /nfs/dbraw/zinc/18/94/17/170189417.db2.gz MLOZQIXOIZCXKB-QMMMGPOBSA-N 0 0 230.260 0.644 10 0 BCAERN CCOC(=O)C1=CN[C@H]2CCC[C@H](C)N2C1=O ZINC000031393107 170192031 /nfs/dbraw/zinc/19/20/31/170192031.db2.gz LRNCBUQKZLZXAV-WCBMZHEXSA-N 0 0 238.287 0.764 10 0 BCAERN CCOC(=O)C1=CN[C@@H]2CCC[C@@H](C)N2C1=O ZINC000031393094 170192375 /nfs/dbraw/zinc/19/23/75/170192375.db2.gz LRNCBUQKZLZXAV-SCZZXKLOSA-N 0 0 238.287 0.764 10 0 BCAERN CCOC(=O)CC[C@@H](NC(C)=O)C(=O)OCC ZINC000032228465 170211205 /nfs/dbraw/zinc/21/12/05/170211205.db2.gz FBAOQDIATMHNAD-SECBINFHSA-N 0 0 245.275 0.398 10 0 BCAERN CCOC(=O)CNC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000035735450 170223026 /nfs/dbraw/zinc/22/30/26/170223026.db2.gz WWZSZMVZSOLQBV-IUCAKERBSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)N[C@H]1CCC[C@@H]1OC ZINC000048334946 170223091 /nfs/dbraw/zinc/22/30/91/170223091.db2.gz LDSHRNNGPNUQPV-IUCAKERBSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)c1cc(N)cnc1C ZINC000038095271 170224797 /nfs/dbraw/zinc/22/47/97/170224797.db2.gz TWFLLAAGCLGZEV-UHFFFAOYSA-N 0 0 237.259 0.265 10 0 BCAERN CCOC(=O)Cc1cc[nH]c(=O)c1C=O ZINC000095773990 170235337 /nfs/dbraw/zinc/23/53/37/170235337.db2.gz PNJIQXMFRJXMCU-UHFFFAOYSA-N 0 0 209.201 0.293 10 0 BCAERN CCOC(=O)Cc1nc(COC)no1 ZINC000086436148 170236677 /nfs/dbraw/zinc/23/66/77/170236677.db2.gz UJASMWQHBCFWBP-UHFFFAOYSA-N 0 0 200.194 0.322 10 0 BCAERN CCOC(=O)Cc1ccnc(C=O)c1O ZINC000095774065 170236402 /nfs/dbraw/zinc/23/64/02/170236402.db2.gz GAPMGYJYCCJZBE-UHFFFAOYSA-N 0 0 209.201 0.705 10 0 BCAERN CCOC(=O)N[C@H]1CC(C)(C)OC1=O ZINC000002033491 170243496 /nfs/dbraw/zinc/24/34/96/170243496.db2.gz GCVNQDGAJHEDJP-LURJTMIESA-N 0 0 201.222 0.827 10 0 BCAERN CCOC(=O)OCCN1C(=O)C=CC1=O ZINC000090471382 170244569 /nfs/dbraw/zinc/24/45/69/170244569.db2.gz ZGBDLHQEJJDYBR-UHFFFAOYSA-N 0 0 213.189 0.085 10 0 BCAERN CCOC(=O)[C@@H](C)CN(C)CC(=O)OC ZINC000050047765 170245555 /nfs/dbraw/zinc/24/55/55/170245555.db2.gz KTSURYZJJFTBFT-QMMMGPOBSA-N 0 0 217.265 0.290 10 0 BCAERN CCOC(=O)[C@@H](N)CCN1CCO[C@H](CC)C1 ZINC000062448780 170252127 /nfs/dbraw/zinc/25/21/27/170252127.db2.gz BNLFDMZGKYNDFR-MNOVXSKESA-N 0 0 244.335 0.378 10 0 BCAERN CCOC(=O)[C@@H](N)COC[C@H]1CCCO1 ZINC000045476328 170253323 /nfs/dbraw/zinc/25/33/23/170253323.db2.gz HIIPQSBDRKOJRH-BDAKNGLRSA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@@H](N)COC[C@@H]1CCCO1 ZINC000045476326 170253884 /nfs/dbraw/zinc/25/38/84/170253884.db2.gz HIIPQSBDRKOJRH-IUCAKERBSA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1c(C)n[nH]c1C ZINC000044366758 170253949 /nfs/dbraw/zinc/25/39/49/170253949.db2.gz COYJIXYEGWUDEP-VIFPVBQESA-N 0 0 211.265 0.459 10 0 BCAERN CCOC(=O)[C@@H](N)COC1CCOCC1 ZINC000045466969 170254274 /nfs/dbraw/zinc/25/42/74/170254274.db2.gz NBRZQDQUZAWWSU-VIFPVBQESA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@@H](N)c1ccc2c(c1)OCO2 ZINC000033856757 170254936 /nfs/dbraw/zinc/25/49/36/170254936.db2.gz XGRZUNJGVLUHEU-JTQLQIEISA-N 0 0 223.228 0.978 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCOC1 ZINC000042715965 170258703 /nfs/dbraw/zinc/25/87/03/170258703.db2.gz XMDPIUMHYNUJIE-ZJUUUORDSA-N 0 0 241.287 0.577 10 0 BCAERN CCOC(=O)[C@@H]1SC(=S)N(C)[C@@]1(C)O ZINC000003616199 170260320 /nfs/dbraw/zinc/26/03/20/170260320.db2.gz DOJFITTUVHSVNO-XNCJUZBTSA-N 0 0 235.330 0.590 10 0 BCAERN CCOC(=O)[C@@H]1SC(NC(C)=O)=N[C@@H]1C ZINC000028628369 170260392 /nfs/dbraw/zinc/26/03/92/170260392.db2.gz CTJRIILUWVFRPV-IYSWYEEDSA-N 0 0 230.289 0.546 10 0 BCAERN CCOC(=O)[C@@H]1NC[C@H](O)c2cc(O)ccc21 ZINC000031771476 170260653 /nfs/dbraw/zinc/26/06/53/170260653.db2.gz OAYKONALAFMHSQ-WDEREUQCSA-N 0 0 237.255 0.633 10 0 BCAERN CCOC(=O)[C@@]1(C)C(=O)C(=O)O[C@@H]1CC ZINC000038647081 170262773 /nfs/dbraw/zinc/26/27/73/170262773.db2.gz MDCJZBLMUIGLDD-LHLIQPBNSA-N 0 0 214.217 0.460 10 0 BCAERN CCOC(=O)[C@@]1(CCO)C[C@H](C)OC1=O ZINC000014807215 170263606 /nfs/dbraw/zinc/26/36/06/170263606.db2.gz AEECBUMKGSEYEP-OIBJUYFYSA-N 0 0 216.233 0.254 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)N[C@@H](C)CC ZINC000049373658 170268468 /nfs/dbraw/zinc/26/84/68/170268468.db2.gz PBCNCUHKJLDNOW-AEJSXWLSSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](CCOC[C@@H]1CCCO1)NC ZINC000062543494 170273454 /nfs/dbraw/zinc/27/34/54/170273454.db2.gz WQUUYLOZGXNHDV-QWRGUYRKSA-N 0 0 245.319 0.723 10 0 BCAERN CCOC(=O)[C@H](N)CCN1C[C@H](C)OC[C@@H]1C ZINC000062448401 170273592 /nfs/dbraw/zinc/27/35/92/170273592.db2.gz GYPJKBHTCVLFMN-GARJFASQSA-N 0 0 244.335 0.376 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cncs1 ZINC000044343050 170275091 /nfs/dbraw/zinc/27/50/91/170275091.db2.gz FZDOKSOXWKSDFM-SSDOTTSWSA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@H](N)COc1ccccc1 ZINC000045518239 170275514 /nfs/dbraw/zinc/27/55/14/170275514.db2.gz AMGYVOLEQUMLMI-SNVBAGLBSA-N 0 0 209.245 0.956 10 0 BCAERN CCOC(=O)[C@H]1CC(=O)NN1c1ccccc1 ZINC000034546703 170278652 /nfs/dbraw/zinc/27/86/52/170278652.db2.gz STTAICPCDXTJTD-SNVBAGLBSA-N 0 0 234.255 0.860 10 0 BCAERN CCOC(=O)[C@H]1CCN(C(=O)OC)CC1=O ZINC000039019824 170280832 /nfs/dbraw/zinc/28/08/32/170280832.db2.gz PTKLDHADMDDGDN-ZETCQYMHSA-N 0 0 229.232 0.207 10 0 BCAERN CCOC(=O)[C@H]1CN(C(=O)OC)CCCC1=O ZINC000255999636 170281980 /nfs/dbraw/zinc/28/19/80/170281980.db2.gz RNJZJORWNBGPHP-QMMMGPOBSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)c1cc(NCC(N)=O)ccc1N ZINC000041079913 170293331 /nfs/dbraw/zinc/29/33/31/170293331.db2.gz DSTBWRMYNXQDAS-UHFFFAOYSA-N 0 0 237.259 0.343 10 0 BCAERN CCOC(=O)c1ccc(OS(N)(=O)=O)cc1 ZINC000013589221 170296845 /nfs/dbraw/zinc/29/68/45/170296845.db2.gz FQDUPVULDGWSLO-UHFFFAOYSA-N 0 0 245.256 0.446 10 0 BCAERN CCOC(=O)c1cccnc1N[C@@H](C)C(N)=O ZINC000035795747 170300044 /nfs/dbraw/zinc/30/00/44/170300044.db2.gz JFCIETFJOJGPJY-ZETCQYMHSA-N 0 0 237.259 0.544 10 0 BCAERN CCOC(=O)c1cnc(-n2cc(F)cn2)nc1 ZINC000095803845 170301819 /nfs/dbraw/zinc/30/18/19/170301819.db2.gz XQNVFCOVUAMSQD-UHFFFAOYSA-N 0 0 236.206 0.978 10 0 BCAERN CCOC(=O)c1cnn(-c2cnccn2)c1N ZINC000062203406 170303349 /nfs/dbraw/zinc/30/33/49/170303349.db2.gz AASWNHHGPKPLEO-UHFFFAOYSA-N 0 0 233.231 0.421 10 0 BCAERN CCOC(=O)c1[nH]nc(N)c1Br ZINC000072190599 170305648 /nfs/dbraw/zinc/30/56/48/170305648.db2.gz SNDUYQIMXVXPDE-UHFFFAOYSA-N 0 0 234.053 0.931 10 0 BCAERN CCOC(=O)c1n[nH]c2c1CC(=O)CC2 ZINC000105642498 170305862 /nfs/dbraw/zinc/30/58/62/170305862.db2.gz VOYAVWLOXMUJJQ-UHFFFAOYSA-N 0 0 208.217 0.644 10 0 BCAERN CCOC(=O)c1nc(C)nc2c1CNCC2 ZINC000095757267 170307170 /nfs/dbraw/zinc/30/71/70/170307170.db2.gz ARTPFISWYPLFKU-UHFFFAOYSA-N 0 0 221.260 0.607 10 0 BCAERN CCOC(=O)c1ncnc2c1COCC2 ZINC000095762474 170308923 /nfs/dbraw/zinc/30/89/23/170308923.db2.gz CANVCENHRVZQKL-UHFFFAOYSA-N 0 0 208.217 0.726 10 0 BCAERN CCOC(=O)c1ncnc(NC2CC2)c1N ZINC000097758624 170309128 /nfs/dbraw/zinc/30/91/28/170309128.db2.gz FXPPDALHMKXUIR-UHFFFAOYSA-N 0 0 222.248 0.810 10 0 BCAERN CCOC1CN(S(=O)(=O)[C@H]2CCCOC2)C1 ZINC000328846753 170336911 /nfs/dbraw/zinc/33/69/11/170336911.db2.gz QPRNDQSVPKNUNT-JTQLQIEISA-N 0 0 249.332 0.216 10 0 BCAERN CCOCC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000117294317 170341171 /nfs/dbraw/zinc/34/11/71/170341171.db2.gz YNJCXMGIHCKLAK-NSHDSACASA-N 0 0 244.335 0.202 10 0 BCAERN CCOCC(=O)NCc1cc(N)ccc1OC ZINC000038033386 170344549 /nfs/dbraw/zinc/34/45/49/170344549.db2.gz KHYBOOCKSOUXGS-UHFFFAOYSA-N 0 0 238.287 0.930 10 0 BCAERN CCOCC(=O)N[C@H](C)c1nncn1C ZINC000070264067 170347584 /nfs/dbraw/zinc/34/75/84/170347584.db2.gz VKNWTSJMLTVAEH-SSDOTTSWSA-N 0 0 212.253 0.029 10 0 BCAERN CCOCCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337793991 170366795 /nfs/dbraw/zinc/36/67/95/170366795.db2.gz VAKKZIQFDPDYPW-NXEZZACHSA-N 0 0 242.319 0.586 10 0 BCAERN CCOCCN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000353451418 170387666 /nfs/dbraw/zinc/38/76/66/170387666.db2.gz WYKYOLCIQJTUIB-LLVKDONJSA-N 0 0 231.292 0.287 10 0 BCAERN CCOCCOCC[C@@H](N)C(=O)OCC ZINC000062543746 170419794 /nfs/dbraw/zinc/41/97/94/170419794.db2.gz AIVYUZWEEVEVKR-SECBINFHSA-N 0 0 219.281 0.320 10 0 BCAERN CC(C)(C)n1nnc(CNC2CC(CO)C2)n1 ZINC000657811670 411603735 /nfs/dbraw/zinc/60/37/35/411603735.db2.gz VUIMLWUSKNGNDQ-UHFFFAOYSA-N 0 0 239.323 0.289 10 0 BCAERN CCONC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000166447629 170463239 /nfs/dbraw/zinc/46/32/39/170463239.db2.gz NHERZXGQCRLTRX-VIFPVBQESA-N 0 0 239.279 0.576 10 0 BCAERN CCC[C@@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133335515 411712992 /nfs/dbraw/zinc/71/29/92/411712992.db2.gz VGMNRIONFUVBNU-BXKDBHETSA-N 0 0 242.319 0.888 10 0 BCAERN CCC[C@@H](C)NC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000663412761 411651968 /nfs/dbraw/zinc/65/19/68/411651968.db2.gz GKEJMOUVFVWAFQ-NXEZZACHSA-N 0 0 241.335 0.953 10 0 BCAERN CCO[C@]1(COC(C)=O)C=CC(=O)O1 ZINC000039098978 170512797 /nfs/dbraw/zinc/51/27/97/170512797.db2.gz HCPSYSUHTKDTFU-SECBINFHSA-N 0 0 200.190 0.395 10 0 BCAERN CCOc1cc(N)c(N)cc1C(=O)NC ZINC000039099673 170524225 /nfs/dbraw/zinc/52/42/25/170524225.db2.gz GAOSSIDUVSMLPE-UHFFFAOYSA-N 0 0 209.249 0.609 10 0 BCAERN O=C1NC(=S)C(=CNc2nc[nH]n2)S1 ZINC000618255290 411676214 /nfs/dbraw/zinc/67/62/14/411676214.db2.gz VKCZVOCFWCDWSY-IWQZZHSRSA-N 0 0 227.274 0.842 10 0 BCAERN O=C1NCC[C@H]1Nc1nc(Cl)cs1 ZINC000575525467 411676228 /nfs/dbraw/zinc/67/62/28/411676228.db2.gz GDSFAXRUURISKF-SCSAIBSYSA-N 0 0 217.681 1.097 10 0 BCAERN OC1CC(CNc2cc(C3CC3)ncn2)C1 ZINC000641690829 411687834 /nfs/dbraw/zinc/68/78/34/411687834.db2.gz UMIRJDJMOAQFHL-UHFFFAOYSA-N 0 0 219.288 1.537 10 0 BCAERN O[C@@H]1CCC[C@H](Nc2nccn3cnnc23)C1 ZINC000608368583 411694283 /nfs/dbraw/zinc/69/42/83/411694283.db2.gz MYQHXGRCLZQYSH-DTWKUNHWSA-N 0 0 233.275 0.840 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000133390218 411736708 /nfs/dbraw/zinc/73/67/08/411736708.db2.gz PCWBTRHNIQWBTC-JOYOIKCWSA-N 0 0 242.319 0.840 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H]1c1cnn(C)c1 ZINC000171431805 170614021 /nfs/dbraw/zinc/61/40/21/170614021.db2.gz FLZXVMNREBFMCC-SNVBAGLBSA-N 0 0 243.332 0.907 10 0 BCAERN CCCc1nccnc1NC[C@@H](O)COC ZINC000663881781 411767697 /nfs/dbraw/zinc/76/76/97/411767697.db2.gz BQJASAKMBLIQST-SECBINFHSA-N 0 0 225.292 0.848 10 0 BCAERN CCS[C@H]1CC(=O)N(C2=NCCS2)C1=O ZINC000019766088 170651467 /nfs/dbraw/zinc/65/14/67/170651467.db2.gz BDPINAFLNBLDST-LURJTMIESA-N 0 0 244.341 0.970 10 0 BCAERN CCSc1ncc(C(=O)N(C)OC)c(N)n1 ZINC000095937987 170657802 /nfs/dbraw/zinc/65/78/02/170657802.db2.gz LKSOAMHSVXPCKP-UHFFFAOYSA-N 0 0 242.304 0.804 10 0 BCAERN O=C1NCC[C@H]1Nc1ncnc2ccsc21 ZINC000664132523 411865331 /nfs/dbraw/zinc/86/53/31/411865331.db2.gz KEEJVMPMSUXUMZ-SSDOTTSWSA-N 0 0 234.284 0.992 10 0 BCAERN CCn1ccnc1CNc1nnc(C)n1C ZINC000381307371 411813831 /nfs/dbraw/zinc/81/38/31/411813831.db2.gz KESJDNAXGLMMSD-UHFFFAOYSA-N 0 0 220.280 0.952 10 0 BCAERN CCc1ncnc(N[C@@H]2CCNC2=O)c1F ZINC000664135591 411865798 /nfs/dbraw/zinc/86/57/98/411865798.db2.gz SMCDRSJHYCIDCU-SSDOTTSWSA-N 0 0 224.239 0.479 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccnc(N)c2)C1 ZINC000616635934 411853250 /nfs/dbraw/zinc/85/32/50/411853250.db2.gz YEPDGRYBPONXFR-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616648305 411854009 /nfs/dbraw/zinc/85/40/09/411854009.db2.gz LOGQYHZWRUORGM-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC[N@@H+]1CCCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616649386 411854778 /nfs/dbraw/zinc/85/47/78/411854778.db2.gz HHPXEMPPOHCEJW-VIFPVBQESA-N 0 0 210.281 0.775 10 0 BCAERN CCN1CCOCC[C@@H]1c1cc(N)n[nH]1 ZINC000616599906 411857266 /nfs/dbraw/zinc/85/72/66/411857266.db2.gz YYAWTKUQKCLNGL-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN C[C@H](CF)Nc1cc(Br)nc(N)n1 ZINC000575572291 411905072 /nfs/dbraw/zinc/90/50/72/411905072.db2.gz NOWNJVKSLKSURQ-SCSAIBSYSA-N 0 0 249.087 1.013 10 0 BCAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)N1CCCC1 ZINC000046467098 170797712 /nfs/dbraw/zinc/79/77/12/170797712.db2.gz JWDOQPQDZZLNJB-BDAKNGLRSA-N 0 0 227.308 0.692 10 0 BCAERN CC[C@@H](CO)NC(=O)c1cc(N)cnc1C ZINC000038095118 170837760 /nfs/dbraw/zinc/83/77/60/170837760.db2.gz TZMHAJRYRABWOR-VIFPVBQESA-N 0 0 223.276 0.473 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cc(N)n[nH]1 ZINC000616616589 411871945 /nfs/dbraw/zinc/87/19/45/411871945.db2.gz ZTKMTQMULQJINK-QMMMGPOBSA-N 0 0 244.320 0.479 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2c[nH]nc2N)C1 ZINC000616618442 411872389 /nfs/dbraw/zinc/87/23/89/411872389.db2.gz ZICMFISYANEWPN-ZETCQYMHSA-N 0 0 244.320 0.131 10 0 BCAERN Nc1ccnc(CN2CC[C@@H](CCO)C2)n1 ZINC000336687866 411968246 /nfs/dbraw/zinc/96/82/46/411968246.db2.gz VIBQROVXKBVISD-VIFPVBQESA-N 0 0 222.292 0.263 10 0 BCAERN NC(=O)N1CCCCC[C@@H]1c1c[nH]nc1N ZINC000616623876 411974792 /nfs/dbraw/zinc/97/47/92/411974792.db2.gz KVQSZDMZTKNVOF-MRVPVSSYSA-N 0 0 223.280 0.988 10 0 BCAERN NC(=O)N1CCC(c2c[nH]nc2N)CC1 ZINC000616620584 411974815 /nfs/dbraw/zinc/97/48/15/411974815.db2.gz PVQIGBOVAJEUQE-UHFFFAOYSA-N 0 0 209.253 0.250 10 0 BCAERN CC[C@@H](NC(=O)C(C1CC1)C1CC1)C(N)=O ZINC000355273819 170874819 /nfs/dbraw/zinc/87/48/19/170874819.db2.gz OXVWAGFLZHJWLN-SECBINFHSA-N 0 0 224.304 0.803 10 0 BCAERN CC[C@@H](NC(=O)CCCSC)C(N)=O ZINC000355269542 170875784 /nfs/dbraw/zinc/87/57/84/170875784.db2.gz VOYNALVZMOGZBZ-SSDOTTSWSA-N 0 0 218.322 0.510 10 0 BCAERN NC(=O)N1CCC[C@H](c2cc(N)n[nH]2)C1 ZINC000616621926 411976894 /nfs/dbraw/zinc/97/68/94/411976894.db2.gz VFLIAOLRGIFYCK-LURJTMIESA-N 0 0 209.253 0.250 10 0 BCAERN NC(=O)N1CC[C@H](c2ccnc(N)c2)C1 ZINC000616611006 411977031 /nfs/dbraw/zinc/97/70/31/411977031.db2.gz HNJIPWVFNPOCSM-QMMMGPOBSA-N 0 0 206.249 0.532 10 0 BCAERN Nc1nc(=NCc2ccsn2)s[nH]1 ZINC000575559770 411979085 /nfs/dbraw/zinc/97/90/85/411979085.db2.gz XRVWHHKSSLNHQT-UHFFFAOYSA-N 0 0 213.291 0.611 10 0 BCAERN OCC1CC(Nc2nccn3cnnc23)C1 ZINC000664645601 412004734 /nfs/dbraw/zinc/00/47/34/412004734.db2.gz QIWANMXUKSMGOZ-UHFFFAOYSA-N 0 0 219.248 0.307 10 0 BCAERN Cn1cnc2c1ncnc2NC1CC(CO)C1 ZINC000664645374 412004974 /nfs/dbraw/zinc/00/49/74/412004974.db2.gz PWTIRWYEOWLSLM-UHFFFAOYSA-N 0 0 233.275 0.546 10 0 BCAERN Nc1ccc(C2CCS(=O)(=O)CC2)cn1 ZINC000584628260 411954700 /nfs/dbraw/zinc/95/47/00/411954700.db2.gz DKBDRAHKMVNAQZ-UHFFFAOYSA-N 0 0 226.301 0.956 10 0 BCAERN Cc1nsc(NC[C@H]2CC(=O)N(C)C2)n1 ZINC000664457251 411962380 /nfs/dbraw/zinc/96/23/80/411962380.db2.gz KMWUAPDBIRIRBQ-SSDOTTSWSA-N 0 0 226.305 0.737 10 0 BCAERN CCC[C@H]([NH2+][C@@H]1CCN(CC)C1=O)C(=O)[O-] ZINC000662206982 412025738 /nfs/dbraw/zinc/02/57/38/412025738.db2.gz YELJRYPXJBCAIO-BDAKNGLRSA-N 0 0 228.292 0.450 10 0 BCAERN CCC[C@@H]([NH2+][C@@H]1CCCN(C)C1=O)C(=O)[O-] ZINC000662206848 412026072 /nfs/dbraw/zinc/02/60/72/412026072.db2.gz WPYCTFWDWRYVNM-RKDXNWHRSA-N 0 0 228.292 0.450 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)c1cc(N)ccn1 ZINC000104144052 170958014 /nfs/dbraw/zinc/95/80/14/170958014.db2.gz IGNOSOOIFPUJHG-SNVBAGLBSA-N 0 0 248.286 0.014 10 0 BCAERN CC[C@@H]1CCCCN1C(=O)c1nc(N)n[nH]1 ZINC000055164696 170962184 /nfs/dbraw/zinc/96/21/84/170962184.db2.gz QVLUYXDXKIBFMM-SSDOTTSWSA-N 0 0 223.280 0.792 10 0 BCAERN CC[C@@H]1CC[C@@H](C)C12C(=O)NC(=O)NC2=O ZINC000005923352 171032336 /nfs/dbraw/zinc/03/23/36/171032336.db2.gz MGDVOGPFASHOIO-RNFRBKRXSA-N 0 0 224.260 0.795 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@]2(OC)CCOC2)C[C@H]1O ZINC000353471133 171069268 /nfs/dbraw/zinc/06/92/68/171069268.db2.gz GHVJIOZXMWWQHX-FOGDFJRCSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1CN(C(=O)c2c[nH]nc2N)CCO1 ZINC000037409334 171071123 /nfs/dbraw/zinc/07/11/23/171071123.db2.gz KTUPCDAZFFCVPY-SSDOTTSWSA-N 0 0 224.264 0.243 10 0 BCAERN CC[C@@H]1COCCN1CCn1cc(N)cn1 ZINC000050614739 171104982 /nfs/dbraw/zinc/10/49/82/171104982.db2.gz KJLRSPCQZRVXSG-LLVKDONJSA-N 0 0 224.308 0.576 10 0 BCAERN CC[C@@H]1C[C@H](C)CN1C(=O)[C@H]1CNC(=O)C1 ZINC000362707846 171127070 /nfs/dbraw/zinc/12/70/70/171127070.db2.gz RBWOCQDDQFLIIJ-IVZWLZJFSA-N 0 0 224.304 0.770 10 0 BCAERN CC[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H](C)C(=O)N(C)C)C1 ZINC000062936870 171197825 /nfs/dbraw/zinc/19/78/25/171197825.db2.gz INCPKTRXVWGKLS-JOYOIKCWSA-N 0 0 242.319 0.650 10 0 BCAERN CC[C@@]1(C)[C@@H]2OC(=O)[C@@H]3[C@@H](O)[C@@H](O)CC[C@@]231 ZINC000215942825 171209181 /nfs/dbraw/zinc/20/91/81/171209181.db2.gz PNJRAYMMEKSTAW-ASMYWXPTSA-N 0 0 226.272 0.460 10 0 BCAERN CC[C@@]1(c2ccccc2)C(=O)NC(=O)C[C@@H]1O ZINC000005924089 171216961 /nfs/dbraw/zinc/21/69/61/171216961.db2.gz JGIKUBAOSPIQHH-GWCFXTLKSA-N 0 0 233.267 0.742 10 0 BCAERN CC[C@@]1(c2ccccc2)C[C@H](N)C(=O)NC1=O ZINC000033826024 171217200 /nfs/dbraw/zinc/21/72/00/171217200.db2.gz RQJOABCLXUBEQN-GWCFXTLKSA-N 0 0 232.283 0.708 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000306953037 171237352 /nfs/dbraw/zinc/23/73/52/171237352.db2.gz HPJCXWIBPHTTDN-PSQXESDUSA-N 0 0 219.306 0.302 10 0 BCAERN CC[C@H](C(C)=O)N1C[C@@H](NC(C)=O)CC1=O ZINC000090414464 171241603 /nfs/dbraw/zinc/24/16/03/171241603.db2.gz FTLGZGPPYIUWSI-VHSXEESVSA-N 0 0 226.276 0.091 10 0 BCAERN CC[C@H](C)CNc1c(N)n(C)c(=O)[nH]c1=O ZINC000054473904 171288269 /nfs/dbraw/zinc/28/82/69/171288269.db2.gz BMZJQKIVUJVQTG-LURJTMIESA-N 0 0 226.280 0.114 10 0 BCAERN CC[C@H](C)NC(=O)CCNCC(=O)OC ZINC000038014858 171322424 /nfs/dbraw/zinc/32/24/24/171322424.db2.gz BFEZFCXFBNPKDS-QMMMGPOBSA-N 0 0 216.281 0.054 10 0 BCAERN CC[C@H](C)NC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000336603608 171328762 /nfs/dbraw/zinc/32/87/62/171328762.db2.gz OJBNNEXQZJGRDF-GZMMTYOYSA-N 0 0 243.307 0.857 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCN(C(C)=O)CC1 ZINC000037716149 171369466 /nfs/dbraw/zinc/36/94/66/171369466.db2.gz NHJXFHMUJQMWGM-GXSJLCMTSA-N 0 0 241.335 0.051 10 0 BCAERN CC[C@H](C)[C@@H](Nc1ncc(F)cn1)C(N)=O ZINC000301880777 171374813 /nfs/dbraw/zinc/37/48/13/171374813.db2.gz ZTDPNBFONGWQRQ-POYBYMJQSA-N 0 0 226.255 0.928 10 0 BCAERN CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC1=O ZINC000073297681 171381764 /nfs/dbraw/zinc/38/17/64/171381764.db2.gz XIQXUFYJMBDYSU-CIUDSAMLSA-N 0 0 212.293 0.672 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])C(=O)N(CC)C[C@H](C)C(=O)[O-] ZINC000061222121 171393914 /nfs/dbraw/zinc/39/39/14/171393914.db2.gz XFTFBDRSNJAUIK-GUBZILKMSA-N 0 0 244.335 0.929 10 0 BCAERN CC[C@H](CO)NC(=O)NCCn1cc(C)cn1 ZINC000118080471 171447549 /nfs/dbraw/zinc/44/75/49/171447549.db2.gz NQDKYZPXBBVEFJ-SNVBAGLBSA-N 0 0 240.307 0.262 10 0 BCAERN CC[C@H](CO)NC(=O)c1cc(N)cc(N)c1 ZINC000040303327 171449614 /nfs/dbraw/zinc/44/96/14/171449614.db2.gz PZPCVLSXCQYRPJ-SNVBAGLBSA-N 0 0 223.276 0.352 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)C(C)(C)n1cc(N)cn1 ZINC000662501760 412196268 /nfs/dbraw/zinc/19/62/68/412196268.db2.gz DMBDGPUVPDCTJO-IONNQARKSA-N 0 0 222.292 0.725 10 0 BCAERN CC[C@H](NC(=O)N[C@H](C)CC[NH+](C)C)C(=O)[O-] ZINC000049561437 171503923 /nfs/dbraw/zinc/50/39/23/171503923.db2.gz QCUYFSSCFDVIBW-BDAKNGLRSA-N 0 0 245.323 0.489 10 0 BCAERN CC[C@H](NC(=O)[C@@H](C)SC)C(N)=O ZINC000291431552 171504728 /nfs/dbraw/zinc/50/47/28/171504728.db2.gz AJVOQNFAMAAQDT-RITPCOANSA-N 0 0 204.295 0.118 10 0 BCAERN C[C@H](CNc1cccnn1)N1CCOCC1 ZINC000381264186 412208700 /nfs/dbraw/zinc/20/87/00/412208700.db2.gz SYICOLPGDXAIQE-SNVBAGLBSA-N 0 0 222.292 0.609 10 0 BCAERN CC(=O)N1CCO[C@@H](Nc2cc[nH]n2)C1 ZINC000616647495 412159163 /nfs/dbraw/zinc/15/91/63/412159163.db2.gz ULQRYAYUGXZFLR-SECBINFHSA-N 0 0 210.237 0.026 10 0 BCAERN CC[C@H](Nc1cc(Cl)nc(N)n1)C(N)=O ZINC000292331653 171550709 /nfs/dbraw/zinc/55/07/09/171550709.db2.gz NCRPAGNMMPOCJQ-BYPYZUCNSA-N 0 0 229.671 0.388 10 0 BCAERN O=C(NCCc1ccoc1)[C@@H]1CC(F)(F)CN1 ZINC000662662847 412262025 /nfs/dbraw/zinc/26/20/25/412262025.db2.gz JFPRSSLMPKDAJV-VIFPVBQESA-N 0 0 244.241 0.936 10 0 BCAERN CC[C@H](O)[C@H]1CCC[C@@H](CC(=O)[O-])[NH2+]1 ZINC000238315158 171580543 /nfs/dbraw/zinc/58/05/43/171580543.db2.gz LTLKXVMJVVBMHL-YIZRAAEISA-N 0 0 201.266 0.743 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N(C)Cc1cn(C)nn1 ZINC000662689660 412271675 /nfs/dbraw/zinc/27/16/75/412271675.db2.gz VKMFHNDEYKZNTO-PSASIEDQSA-N 0 0 239.323 0.147 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1Nc1ccnc(N(C)C)n1 ZINC000392939879 412272522 /nfs/dbraw/zinc/27/25/22/412272522.db2.gz OPDJYDONEIDOLN-RKDXNWHRSA-N 0 0 249.318 0.622 10 0 BCAERN N#Cc1ccc(NC[C@@H]2CCCC[C@@H]2O)nn1 ZINC000396931678 412273165 /nfs/dbraw/zinc/27/31/65/412273165.db2.gz ALBRMFUPRLYUGP-ONGXEEELSA-N 0 0 232.287 1.311 10 0 BCAERN COC(=O)CCCNc1ncc(C)cn1 ZINC000596056014 412325402 /nfs/dbraw/zinc/32/54/02/412325402.db2.gz UZMCHSKNRBYOAQ-UHFFFAOYSA-N 0 0 209.249 1.150 10 0 BCAERN O=C(NC1CC2(CCC2)C1)[C@H]1COCCN1 ZINC000662905922 412341141 /nfs/dbraw/zinc/34/11/41/412341141.db2.gz HTGLYOWLZFZLSW-SNVBAGLBSA-N 0 0 224.304 0.424 10 0 BCAERN COC(=O)c1cnc(NC2CC(CO)C2)cn1 ZINC000603413731 412345034 /nfs/dbraw/zinc/34/50/34/412345034.db2.gz ZOCWUKZPYRPPJU-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CC[C@]1(C)OC(=O)C=C1N1CCOCC1 ZINC000039101489 171723533 /nfs/dbraw/zinc/72/35/33/171723533.db2.gz SNDFPWUFJVDFGC-NSHDSACASA-N 0 0 211.261 0.928 10 0 BCAERN CCc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1N ZINC000037507713 171741185 /nfs/dbraw/zinc/74/11/85/171741185.db2.gz JIVRWEBCDFGWLO-MRVPVSSYSA-N 0 0 243.332 0.696 10 0 BCAERN CC(C)OCC(C)(C)Nc1nccn(C)c1=O ZINC000396335063 412301221 /nfs/dbraw/zinc/30/12/21/412301221.db2.gz JFDKPKMQNVTAPE-UHFFFAOYSA-N 0 0 239.319 1.396 10 0 BCAERN CCc1noc(NC(=O)[C@@H]2CCCOCC2)n1 ZINC000333132156 171941392 /nfs/dbraw/zinc/94/13/92/171941392.db2.gz XDXZMKNRYYZZSC-MRVPVSSYSA-N 0 0 239.275 0.809 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(C)=O)CC2 ZINC000114867785 172014829 /nfs/dbraw/zinc/01/48/29/172014829.db2.gz UMTXFRNKVRBTCV-MRVPVSSYSA-N 0 0 208.265 0.291 10 0 BCAERN CCc1nc2nnc(C(=O)OC(C)C)c(C)n2n1 ZINC000072452900 172015593 /nfs/dbraw/zinc/01/55/93/172015593.db2.gz KVUZFEPLSJAPSQ-UHFFFAOYSA-N 0 0 249.274 0.955 10 0 BCAERN CCc1ncc([C@H]2NCCc3nc[nH]c32)cn1 ZINC000065433413 172023162 /nfs/dbraw/zinc/02/31/62/172023162.db2.gz DHLRPPQQCDMQHQ-LLVKDONJSA-N 0 0 229.287 0.997 10 0 BCAERN CCc1nccn1Cc1cc(C[NH3+])no1 ZINC000016943546 172028066 /nfs/dbraw/zinc/02/80/66/172028066.db2.gz UGDIAEJQRXEKKP-UHFFFAOYSA-N 0 0 206.249 0.941 10 0 BCAERN CCc1nn(-c2ccc(C)nn2)c2[nH]nc(N)c12 ZINC000104270587 172037389 /nfs/dbraw/zinc/03/73/89/172037389.db2.gz QJSZIUYHBSRMDV-UHFFFAOYSA-N 0 0 243.274 0.992 10 0 BCAERN CCc1nnc(CN(CC)CCCO)n1C ZINC000336665300 172048238 /nfs/dbraw/zinc/04/82/38/172048238.db2.gz FOBRUQJMTVIXDC-UHFFFAOYSA-N 0 0 226.324 0.582 10 0 BCAERN CCc1nnc(CN(CCO)[C@@H](C)CC)n1C ZINC000336705469 172048982 /nfs/dbraw/zinc/04/89/82/172048982.db2.gz MGRIOTUNUSUASS-JTQLQIEISA-N 0 0 240.351 0.970 10 0 BCAERN CCc1nsc(NC[C@@H](O)C(=O)OC)n1 ZINC000302155241 172105489 /nfs/dbraw/zinc/10/54/89/172105489.db2.gz MSHWCCJCBMJXRE-RXMQYKEDSA-N 0 0 231.277 0.046 10 0 BCAERN CCc1nsc(NCc2ncnn2C)n1 ZINC000301569788 172106848 /nfs/dbraw/zinc/10/68/48/172106848.db2.gz QWMNYNBIYGRLBI-UHFFFAOYSA-N 0 0 224.293 0.841 10 0 BCAERN CCn1cc(C(=O)n2ccnc2)ccc1=O ZINC000073712051 172159088 /nfs/dbraw/zinc/15/90/88/172159088.db2.gz QDLZEHWPPLRRAX-UHFFFAOYSA-N 0 0 217.228 0.753 10 0 BCAERN CCn1cc(CN[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000050539345 172173694 /nfs/dbraw/zinc/17/36/94/172173694.db2.gz HXWLYJYHRZCZNY-SNVBAGLBSA-N 0 0 243.332 0.180 10 0 BCAERN CCn1cc(N)cc1C(=O)NC[C@H](C)O ZINC000036863048 172177977 /nfs/dbraw/zinc/17/79/77/172177977.db2.gz QFBYELGXGIKKNI-ZETCQYMHSA-N 0 0 211.265 0.201 10 0 BCAERN CCn1cc(S(=O)(=O)N2CCCC2)c(N)n1 ZINC000037471407 172191862 /nfs/dbraw/zinc/19/18/62/172191862.db2.gz GVAZFGKWRAGVDF-UHFFFAOYSA-N 0 0 244.320 0.270 10 0 BCAERN CCn1cc([C@H]2CN(C(=O)NC)CCO2)cn1 ZINC000191084858 172199706 /nfs/dbraw/zinc/19/97/06/172199706.db2.gz FQECAHMPYUADAI-SNVBAGLBSA-N 0 0 238.291 0.616 10 0 BCAERN CCn1cccc1C[NH2+][C@H](CCO)COC ZINC000228269703 172209978 /nfs/dbraw/zinc/20/99/78/172209978.db2.gz LSGNQNSLUYEQRL-LLVKDONJSA-N 0 0 226.320 0.995 10 0 BCAERN CCn1ccnc(N(C)CC2CC(O)C2)c1=O ZINC000091491027 172210633 /nfs/dbraw/zinc/21/06/33/172210633.db2.gz OTBYZDSJGYBAEI-UHFFFAOYSA-N 0 0 237.303 0.470 10 0 BCAERN CCn1ccnc(-n2ccc(N)n2)c1=O ZINC000061769928 172211143 /nfs/dbraw/zinc/21/11/43/172211143.db2.gz WINZDLRTPALRPM-UHFFFAOYSA-N 0 0 205.221 0.031 10 0 BCAERN CCn1ccnc1CN[C@@H]1CCS(=O)(=O)C1 ZINC000051920682 172224585 /nfs/dbraw/zinc/22/45/85/172224585.db2.gz XOCMFFPDMQUHMZ-SECBINFHSA-N 0 0 243.332 0.180 10 0 BCAERN CCn1ccnc1[C@@H](N)c1cnccn1 ZINC000011735767 172229087 /nfs/dbraw/zinc/22/90/87/172229087.db2.gz GTXIUOARQKWURT-VIFPVBQESA-N 0 0 203.249 0.741 10 0 BCAERN CCn1cnc2c1ncnc2NC(C)=O ZINC000001651317 172231521 /nfs/dbraw/zinc/23/15/21/172231521.db2.gz IFNRWVWGORSDDJ-UHFFFAOYSA-N 0 0 205.221 0.805 10 0 BCAERN CN(C(=O)N[C@@H]1COC[C@H]1O)C1CCCC1 ZINC000333082831 172323169 /nfs/dbraw/zinc/32/31/69/172323169.db2.gz MKJSRTMBRALUCL-NXEZZACHSA-N 0 0 228.292 0.330 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)c1cccnc1 ZINC000096585107 172328815 /nfs/dbraw/zinc/32/88/15/172328815.db2.gz ZLYFXKPOCVDOBE-QMMMGPOBSA-N 0 0 219.244 0.181 10 0 BCAERN CN(C(=O)c1c[nH]nc1N)[C@@H]1CCSC1 ZINC000037175663 172337102 /nfs/dbraw/zinc/33/71/02/172337102.db2.gz OJLNETGTXUAMMZ-ZCFIWIBFSA-N 0 0 226.305 0.569 10 0 BCAERN CN(C(=O)c1cnn2ccncc12)[C@H]1CCOC1 ZINC000329512947 172347467 /nfs/dbraw/zinc/34/74/67/172347467.db2.gz CKYKMMZVQJTBFQ-VIFPVBQESA-N 0 0 246.270 0.590 10 0 BCAERN CN(C(=O)c1cnn2ccncc12)C1CC1 ZINC000329230669 172347697 /nfs/dbraw/zinc/34/76/97/172347697.db2.gz DRDYDEUXESTVFB-UHFFFAOYSA-N 0 0 216.244 0.964 10 0 BCAERN CN(C)/C=C/c1nnc2ccncc2n1 ZINC000049820851 172350869 /nfs/dbraw/zinc/35/08/69/172350869.db2.gz GZFCUMKNRGGNTH-GQCTYLIASA-N 0 0 201.233 0.952 10 0 BCAERN CN(C)C(=O)CCNc1ccnc(C(N)=O)c1 ZINC000037752179 172361246 /nfs/dbraw/zinc/36/12/46/172361246.db2.gz OEARAOATJIRYJH-UHFFFAOYSA-N 0 0 236.275 0.071 10 0 BCAERN CN(C)C(=O)CCNc1ncnc2nc[nH]c21 ZINC000037752200 172361491 /nfs/dbraw/zinc/36/14/91/172361491.db2.gz JVUOCCANGIPBQV-UHFFFAOYSA-N 0 0 234.263 0.243 10 0 BCAERN CN(C)C(=O)CN(C)c1cccc(N)c1 ZINC000037270811 172363487 /nfs/dbraw/zinc/36/34/87/172363487.db2.gz UQMQTRMJYAUPGR-UHFFFAOYSA-N 0 0 207.277 0.793 10 0 BCAERN CN(C)C(=O)CNC(=O)c1ccc(N)c(F)c1 ZINC000054405410 172368853 /nfs/dbraw/zinc/36/88/53/172368853.db2.gz UWSYBRPCXRTJMH-UHFFFAOYSA-N 0 0 239.250 0.226 10 0 BCAERN CN(C)C(=O)C[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070502253 172371391 /nfs/dbraw/zinc/37/13/91/172371391.db2.gz XLODAGIKOWUZGY-BDAKNGLRSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C)C(=O)CNc1ccc2c(c1)OCO2 ZINC000057211654 172371551 /nfs/dbraw/zinc/37/15/51/172371551.db2.gz UHVCSGFXZOOIDU-UHFFFAOYSA-N 0 0 222.244 0.915 10 0 BCAERN CN(C)C(=O)CSc1ccc(N)cn1 ZINC000037191803 172373614 /nfs/dbraw/zinc/37/36/14/172373614.db2.gz LOPFPBRCSYCOIC-UHFFFAOYSA-N 0 0 211.290 0.844 10 0 BCAERN CN(C)C(=O)Cn1ncc2ccc(N)cc21 ZINC000036867295 172376483 /nfs/dbraw/zinc/37/64/83/172376483.db2.gz XDILIUARPLPEOF-UHFFFAOYSA-N 0 0 218.260 0.707 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccc(N)c(F)c1 ZINC000077365429 172515481 /nfs/dbraw/zinc/51/54/81/172515481.db2.gz ZGSBCPHTSFZOQM-UHFFFAOYSA-N 0 0 233.268 0.626 10 0 BCAERN CN(C)c1cccc(OCC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000062541612 172568386 /nfs/dbraw/zinc/56/83/86/172568386.db2.gz GTIGOVXDKXYSIN-LLVKDONJSA-N 0 0 238.287 0.933 10 0 BCAERN CN(C1CC1)S(=O)(=O)c1cccnc1N ZINC000050651954 172595253 /nfs/dbraw/zinc/59/52/53/172595253.db2.gz KWFRJRCQHYCVIC-UHFFFAOYSA-N 0 0 227.289 0.447 10 0 BCAERN CN(CC(N)=O)C(=O)CCc1cccc(N)c1 ZINC000037269438 172634351 /nfs/dbraw/zinc/63/43/51/172634351.db2.gz WVPKQRMZGHGBLW-UHFFFAOYSA-N 0 0 235.287 0.145 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000070577108 172688934 /nfs/dbraw/zinc/68/89/34/172688934.db2.gz RJZZULACGTWKEP-NXEZZACHSA-N 0 0 242.319 0.827 10 0 BCAERN CN(C[C@H]1CCC[C@H]1O)C(=O)N1CCOCC1 ZINC000305372779 172832518 /nfs/dbraw/zinc/83/25/18/172832518.db2.gz YCOWZMWTPKZEIV-GHMZBOCLSA-N 0 0 242.319 0.531 10 0 BCAERN CN(Cc1ccco1)C(=O)Cn1cc(N)cn1 ZINC000035700392 172888745 /nfs/dbraw/zinc/88/87/45/172888745.db2.gz IMWVHRSYIRNHIW-UHFFFAOYSA-N 0 0 234.259 0.717 10 0 BCAERN C[N@@H+]1CCCN(C(=O)CCCCC(=O)[O-])CC1 ZINC000035325652 173012764 /nfs/dbraw/zinc/01/27/64/173012764.db2.gz FKJITNUWCFWDIV-UHFFFAOYSA-N 0 0 242.319 0.796 10 0 BCAERN CN1CCC[N@H+](CC(C)(C)C(=O)[O-])CC1 ZINC000051287188 173014764 /nfs/dbraw/zinc/01/47/64/173014764.db2.gz XQHCTHBXUATOMT-UHFFFAOYSA-N 0 0 214.309 0.735 10 0 BCAERN CN(C(=O)CC(=O)[O-])[C@H]1CCC[N@H+](C)C1 ZINC000053251055 173043434 /nfs/dbraw/zinc/04/34/34/173043434.db2.gz MSOGBKYSGLCBNS-QMMMGPOBSA-N 0 0 214.265 0.014 10 0 BCAERN CN1CCN(C)[C@H](c2ccc(N)cc2)C1=O ZINC000114011857 173076713 /nfs/dbraw/zinc/07/67/13/173076713.db2.gz SJONZLNUSKUBNO-LLVKDONJSA-N 0 0 219.288 0.714 10 0 BCAERN CN1CCN(C)[C@@H](c2ccc(N)cc2)C1=O ZINC000114011854 173076833 /nfs/dbraw/zinc/07/68/33/173076833.db2.gz SJONZLNUSKUBNO-NSHDSACASA-N 0 0 219.288 0.714 10 0 BCAERN CN1CCN(Nc2ccc(C(=O)[O-])c[nH+]2)CC1 ZINC000075409611 173092973 /nfs/dbraw/zinc/09/29/73/173092973.db2.gz XLXILTXVPDJYPB-UHFFFAOYSA-N 0 0 236.275 0.354 10 0 BCAERN CN1CCN(c2ncc(CO)s2)CC1 ZINC000054910356 173096343 /nfs/dbraw/zinc/09/63/43/173096343.db2.gz CGQVHDDJMKVOSO-UHFFFAOYSA-N 0 0 213.306 0.387 10 0 BCAERN CN1CCO[C@@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858426 173102321 /nfs/dbraw/zinc/10/23/21/173102321.db2.gz BTJCFJGMBVMRAL-VHSXEESVSA-N 0 0 226.320 0.479 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2cscn2)C1 ZINC000112668714 173107227 /nfs/dbraw/zinc/10/72/27/173107227.db2.gz MXBPOIZSUZXIKI-MRVPVSSYSA-N 0 0 241.316 0.204 10 0 BCAERN C[N@@H+]1CC[C@@H](C(=O)N(CCC(=O)[O-])C2CC2)C1 ZINC000037758596 173110985 /nfs/dbraw/zinc/11/09/85/173110985.db2.gz HHBMZOUGRVULNO-SECBINFHSA-N 0 0 240.303 0.404 10 0 BCAERN C[N@@H+]1CC[C@@H](NC(=O)c2ccccc2C(=O)[O-])C1 ZINC000042546254 173123105 /nfs/dbraw/zinc/12/31/05/173123105.db2.gz FNZOHKZBASZHBE-SECBINFHSA-N 0 0 248.282 0.819 10 0 BCAERN C[N@@H+]1CC[C@@H](NC(=O)c2cccc(C(=O)[O-])c2)C1 ZINC000042550087 173124154 /nfs/dbraw/zinc/12/41/54/173124154.db2.gz MSXBWTZMWSBNPK-LLVKDONJSA-N 0 0 248.282 0.819 10 0 BCAERN CN1CC[C@@](C)(C(=O)C(F)(F)F)C1=O ZINC000039055497 173135346 /nfs/dbraw/zinc/13/53/46/173135346.db2.gz KBOZEFDBIAIHIK-ZETCQYMHSA-N 0 0 209.167 0.986 10 0 BCAERN CN(C[C@H]1CC[N@H+](C)C1)C(=O)CCCC(=O)[O-] ZINC000071188640 173142867 /nfs/dbraw/zinc/14/28/67/173142867.db2.gz LOCALGRZKBVXHB-JTQLQIEISA-N 0 0 242.319 0.651 10 0 BCAERN CN1CCc2ncnc(N3CCC3)c2C1 ZINC000097212223 173173190 /nfs/dbraw/zinc/17/31/90/173173190.db2.gz PJGMFFZKXXKEAY-UHFFFAOYSA-N 0 0 204.277 0.675 10 0 BCAERN CN1CCc2sc(C(N)=S)nc2C1 ZINC000075851831 173177259 /nfs/dbraw/zinc/17/72/59/173177259.db2.gz KOYRPUKFVGNRFS-UHFFFAOYSA-N 0 0 213.331 0.765 10 0 BCAERN CN1CN(C(=O)[C@@]2(C)CCCNC2=O)CC1=O ZINC000330301954 173177844 /nfs/dbraw/zinc/17/78/44/173177844.db2.gz JEYMNYHPWOCDMR-NSHDSACASA-N 0 0 239.275 0.001 10 0 BCAERN CNC(=O)CCC[C@H]1C[C@@H](O)[C@@H](O)C1 ZINC000102825848 173243823 /nfs/dbraw/zinc/24/38/23/173243823.db2.gz KWPGMEUBZYQHOR-AYMMMOKOSA-N 0 0 201.266 0.035 10 0 BCAERN CNC(=O)CCN1CCc2ccc(N)cc21 ZINC000051760087 173253334 /nfs/dbraw/zinc/25/33/34/173253334.db2.gz ZTZBBBSEUSIJPF-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN CNC(=O)CCNc1cc(C)nc(Cl)n1 ZINC000052814923 173260879 /nfs/dbraw/zinc/26/08/79/173260879.db2.gz HXGOWZDLZJROIY-UHFFFAOYSA-N 0 0 228.683 0.986 10 0 BCAERN CNC(=O)CCNc1cc(F)ccc1N ZINC000052122085 173262518 /nfs/dbraw/zinc/26/25/18/173262518.db2.gz NQVMWDUNASYWDC-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CNC(=O)CCn1ncc2ccc(N)cc21 ZINC000050226009 173264696 /nfs/dbraw/zinc/26/46/96/173264696.db2.gz OLFDQBIMFMZYSS-UHFFFAOYSA-N 0 0 218.260 0.755 10 0 BCAERN CNC(=O)CN(C)c1ccc(N)c(C)c1 ZINC000035278292 173271685 /nfs/dbraw/zinc/27/16/85/173271685.db2.gz AOCTYGGDBQCIAR-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CN(C)c1cccc(F)c1N ZINC000037419609 173271787 /nfs/dbraw/zinc/27/17/87/173271787.db2.gz ZLZOCMBXKSJGFH-UHFFFAOYSA-N 0 0 211.240 0.590 10 0 BCAERN CNC(=O)CNC(=O)c1cc(N)ccc1Cl ZINC000037224574 173276473 /nfs/dbraw/zinc/27/64/73/173276473.db2.gz PUSVVTRVPHIOKX-UHFFFAOYSA-N 0 0 241.678 0.398 10 0 BCAERN CNC(=O)CNC(=O)c1ccc(Cl)c(N)c1 ZINC000037224577 173276506 /nfs/dbraw/zinc/27/65/06/173276506.db2.gz CKPCYWSBAYTEPX-UHFFFAOYSA-N 0 0 241.678 0.398 10 0 BCAERN CNC(=O)CNC(=O)c1cc(N)c(C)s1 ZINC000040302956 173276689 /nfs/dbraw/zinc/27/66/89/173276689.db2.gz CWBAYJOEWUHJCO-UHFFFAOYSA-N 0 0 227.289 0.115 10 0 BCAERN CNC(=O)CN[C@@H](C)c1csc(C)n1 ZINC000036915576 173278315 /nfs/dbraw/zinc/27/83/15/173278315.db2.gz VJHWTEJOQSJMDS-LURJTMIESA-N 0 0 213.306 0.848 10 0 BCAERN CNC(=O)CNc1cc(C)ccc1C(N)=S ZINC000051596633 173278685 /nfs/dbraw/zinc/27/86/85/173278685.db2.gz RJCFVICMZVBRLT-UHFFFAOYSA-N 0 0 237.328 0.787 10 0 BCAERN CNC(=O)CNc1cnc2ccccc2n1 ZINC000041872828 173278890 /nfs/dbraw/zinc/27/88/90/173278890.db2.gz TUBBVOPXWBHEAU-UHFFFAOYSA-N 0 0 216.244 0.788 10 0 BCAERN CNC(=O)CNc1nccnc1Cl ZINC000043537691 173279044 /nfs/dbraw/zinc/27/90/44/173279044.db2.gz GIOOYBOWNIXBRY-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN CNC(=O)Cc1nc(COc2ccccc2)n[nH]1 ZINC000040358894 173283718 /nfs/dbraw/zinc/28/37/18/173283718.db2.gz FFGIBVMOPIWAEN-UHFFFAOYSA-N 0 0 246.270 0.672 10 0 BCAERN CNC(=O)Cn1c2ccccc2cc(C[NH3+])c1=O ZINC000062336441 173283989 /nfs/dbraw/zinc/28/39/89/173283989.db2.gz QRDYYOMRXCEUBH-UHFFFAOYSA-N 0 0 245.282 0.206 10 0 BCAERN CNC(=O)N1CCC(c2ccnn2C)CC1 ZINC000172505155 173284658 /nfs/dbraw/zinc/28/46/58/173284658.db2.gz GAVDZXPHZNKRHM-UHFFFAOYSA-N 0 0 222.292 0.939 10 0 BCAERN CNC(=O)N1CCC[C@@H]1Cn1ccnc1C ZINC000175826529 173285112 /nfs/dbraw/zinc/28/51/12/173285112.db2.gz BUVHJUGDZGOFIS-SNVBAGLBSA-N 0 0 222.292 0.995 10 0 BCAERN CNC(=O)N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000131930690 173285868 /nfs/dbraw/zinc/28/58/68/173285868.db2.gz WKTKAGYVGXKEOO-MWLCHTKSSA-N 0 0 212.293 0.953 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)Oc1ccccc1O ZINC000034962386 173288803 /nfs/dbraw/zinc/28/88/03/173288803.db2.gz LLUBIILRRLITLO-ZETCQYMHSA-N 0 0 238.243 0.615 10 0 BCAERN CNC(=O)NCC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000089566918 173289785 /nfs/dbraw/zinc/28/97/85/173289785.db2.gz CYMAIFKMGIKXOR-QMMMGPOBSA-N 0 0 239.275 0.694 10 0 BCAERN CNC(=O)[C@@H](C)N(C)c1ccccc1N ZINC000050014923 173294159 /nfs/dbraw/zinc/29/41/59/173294159.db2.gz XXGWSPXOOUYMIR-MRVPVSSYSA-N 0 0 207.277 0.840 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1cc(F)ccc1N ZINC000042559945 173294894 /nfs/dbraw/zinc/29/48/94/173294894.db2.gz XHQYORBDBJLYPU-ZCFIWIBFSA-N 0 0 239.250 0.272 10 0 BCAERN CNC(=O)[C@@H](C)n1ncc2ccc(N)cc21 ZINC000036867372 173295957 /nfs/dbraw/zinc/29/59/57/173295957.db2.gz WIZMAMOMSCXJKD-SSDOTTSWSA-N 0 0 218.260 0.926 10 0 BCAERN CNC(=O)[C@@H](C)Sc1ccc(N)nc1 ZINC000037192538 173296080 /nfs/dbraw/zinc/29/60/80/173296080.db2.gz MGGBLUAYAXKMDF-ZCFIWIBFSA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(OC)cc1CO ZINC000037093889 173296178 /nfs/dbraw/zinc/29/61/78/173296178.db2.gz SLEUKHVKPDJFSQ-MRVPVSSYSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@@H]1C(NC)=CN=C[C@@H]1OC1CC1 ZINC000095730700 173297102 /nfs/dbraw/zinc/29/71/02/173297102.db2.gz DFDNKMADYFZPCU-VHSXEESVSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@@H](O)c1ccc(F)cc1F ZINC000077296941 173297202 /nfs/dbraw/zinc/29/72/02/173297202.db2.gz GBHHGPMDITVEHQ-QMMMGPOBSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ncccc1N ZINC000042393436 173298816 /nfs/dbraw/zinc/29/88/16/173298816.db2.gz CIBOFXYSMXESCU-VIFPVBQESA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccc(N)c(OC)c1 ZINC000104230828 173298849 /nfs/dbraw/zinc/29/88/49/173298849.db2.gz JXPBBUVPNXKTMD-NSHDSACASA-N 0 0 249.314 0.992 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1sccc1N ZINC000042560026 173302484 /nfs/dbraw/zinc/30/24/84/173302484.db2.gz RIDXVQXBUSSRDH-YFKPBYRVSA-N 0 0 227.289 0.195 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccnc(C(N)=S)c1 ZINC000061812872 173303962 /nfs/dbraw/zinc/30/39/62/173303962.db2.gz HFJULSJFHATUGF-LURJTMIESA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@H](C)Sc1ccc(N)nc1 ZINC000037192537 173304348 /nfs/dbraw/zinc/30/43/48/173304348.db2.gz MGGBLUAYAXKMDF-LURJTMIESA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(N)cc1F ZINC000037064811 173304389 /nfs/dbraw/zinc/30/43/89/173304389.db2.gz FKPKPQLSMMWQGT-LURJTMIESA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(C)nc1N ZINC000050440992 173304458 /nfs/dbraw/zinc/30/44/58/173304458.db2.gz WGTONTLEODLGBI-ZETCQYMHSA-N 0 0 209.249 0.486 10 0 BCAERN CNC(=O)[C@H](CC(C)C)NCc1ccncn1 ZINC000054789546 173304839 /nfs/dbraw/zinc/30/48/39/173304839.db2.gz FXLLXSWCHCMMLT-NSHDSACASA-N 0 0 236.319 0.727 10 0 BCAERN CNC(=O)C1=CNC=C(NC)[C@H]1OC1CC1 ZINC000095729640 173305511 /nfs/dbraw/zinc/30/55/11/173305511.db2.gz CNYVENKJHZFMKB-WPRPVWTQSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@H]1CCC[N@@H+]1[C@@H](C)CC(=O)[O-] ZINC000042394913 173307060 /nfs/dbraw/zinc/30/70/60/173307060.db2.gz FHLAOIGMSHGKHZ-JGVFFNPUSA-N 0 0 214.265 0.060 10 0 BCAERN CNC(=O)c1cc(-n2cc(N)cn2)ccn1 ZINC000040516394 173309152 /nfs/dbraw/zinc/30/91/52/173309152.db2.gz MBHYHLRHJCQVPQ-UHFFFAOYSA-N 0 0 217.232 0.209 10 0 BCAERN CNC(=O)c1c(N)sc2c1CCOC2 ZINC000102614003 173309323 /nfs/dbraw/zinc/30/93/23/173309323.db2.gz RFDKXFBJKSRXCH-UHFFFAOYSA-N 0 0 212.274 0.763 10 0 BCAERN CNC(=O)c1cc(OC2CC2)c(C=O)cn1 ZINC000095724688 173310014 /nfs/dbraw/zinc/31/00/14/173310014.db2.gz OGOLPPHCLRWNIX-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1ccc(CNCC(=O)OC)cc1 ZINC000037927807 173310591 /nfs/dbraw/zinc/31/05/91/173310591.db2.gz WRJRTPITLWLASH-UHFFFAOYSA-N 0 0 236.271 0.309 10 0 BCAERN CNC(=O)c1ccc(OC2CC2)c(C=O)n1 ZINC000095722780 173311306 /nfs/dbraw/zinc/31/13/06/173311306.db2.gz BIHUIPCUCNYMQE-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cccc(O)c1C(=O)N(C)C ZINC000095723796 173311983 /nfs/dbraw/zinc/31/19/83/173311983.db2.gz JYDSAPJYVCFIKP-UHFFFAOYSA-N 0 0 222.244 0.454 10 0 BCAERN CNC(=O)c1nc(C)ncc1Br ZINC000040544373 173314007 /nfs/dbraw/zinc/31/40/07/173314007.db2.gz PPKOUJHBFNCDMB-UHFFFAOYSA-N 0 0 230.065 0.907 10 0 BCAERN CNC(=O)c1ncc(C=O)cc1OC1CC1 ZINC000095722688 173314158 /nfs/dbraw/zinc/31/41/58/173314158.db2.gz XONKSVFSTCEZPS-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1ncc(OC2CC2)cc1OC ZINC000095721022 173314698 /nfs/dbraw/zinc/31/46/98/173314698.db2.gz WOLDCXFSGDRXJV-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1ncc(OC2CC2)cc1C=O ZINC000095720182 173314996 /nfs/dbraw/zinc/31/49/96/173314996.db2.gz JFRUEEOVCWDSQL-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1nccc(OC2CC2)c1C=O ZINC000095724180 173315346 /nfs/dbraw/zinc/31/53/46/173315346.db2.gz RVDQDUDEAHGYLH-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000061317991 173317612 /nfs/dbraw/zinc/31/76/12/173317612.db2.gz SVNYIDDTTTWAKX-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CNC(C)(C)c1nc(CS(C)(=O)=O)no1 ZINC000061151473 173321209 /nfs/dbraw/zinc/32/12/09/173321209.db2.gz UUGSJKDOOIXZDW-UHFFFAOYSA-N 0 0 233.293 0.069 10 0 BCAERN C[NH2+]CC(=O)N[C@@]1(C(=O)[O-])CCC[C@@H](C)C1 ZINC000041036640 173332206 /nfs/dbraw/zinc/33/22/06/173332206.db2.gz FDOQEPTTXOPFNU-KCJUWKMLSA-N 0 0 228.292 0.356 10 0 BCAERN CNCC(=O)OCCc1cc(C)n(C)c1C ZINC000077337233 173335001 /nfs/dbraw/zinc/33/50/01/173335001.db2.gz XSOLNIAFCHLHMB-UHFFFAOYSA-N 0 0 224.304 0.947 10 0 BCAERN CNCC(=O)OCCc1ccc2c(c1)CC(=O)N2 ZINC000077421130 173335638 /nfs/dbraw/zinc/33/56/38/173335638.db2.gz ZOMOJQLSJOJDGI-UHFFFAOYSA-N 0 0 248.282 0.486 10 0 BCAERN CNS(=O)(=O)c1cc(N)ccc1Cl ZINC000020549355 173408721 /nfs/dbraw/zinc/40/87/21/173408721.db2.gz VVVUSJRGJKWHRV-UHFFFAOYSA-N 0 0 220.681 0.830 10 0 BCAERN CNS(=O)(=O)c1ccsc1CO ZINC000020220269 173409577 /nfs/dbraw/zinc/40/95/77/173409577.db2.gz HPEDTIUIQDJMBS-UHFFFAOYSA-N 0 0 207.276 0.149 10 0 BCAERN C[NH2+][C@@](C)(C(=O)[O-])c1ccc(O)c(OC)c1 ZINC000037180523 173440060 /nfs/dbraw/zinc/44/00/60/173440060.db2.gz ZQAIVOKJRNTFLU-LLVKDONJSA-N 0 0 225.244 0.920 10 0 BCAERN CNc1ccc(C(=O)NCCn2cccn2)nn1 ZINC000050790133 173476602 /nfs/dbraw/zinc/47/66/02/173476602.db2.gz JYTOZKGXYSVAIF-UHFFFAOYSA-N 0 0 246.274 0.145 10 0 BCAERN CNc1ccc(NS(C)(=O)=O)c(O)c1 ZINC000095720991 173480170 /nfs/dbraw/zinc/48/01/70/173480170.db2.gz MGLUUXQIZDASMN-UHFFFAOYSA-N 0 0 216.262 0.805 10 0 BCAERN CNc1snnc1CN1CCO[C@H](C)C1 ZINC000050792544 173490687 /nfs/dbraw/zinc/49/06/87/173490687.db2.gz JPGWDNFIARGVQI-SSDOTTSWSA-N 0 0 228.321 0.801 10 0 BCAERN CNc1snnc1CN1CCC[C@@H](O)C1 ZINC000050817171 173490799 /nfs/dbraw/zinc/49/07/99/173490799.db2.gz GQAAYKHGDFUJPO-SSDOTTSWSA-N 0 0 228.321 0.537 10 0 BCAERN COC(=O)CCN(C)C(=O)c1cc(N)cn1C ZINC000042550475 173548382 /nfs/dbraw/zinc/54/83/82/173548382.db2.gz IDQFFQDGYPJTSR-UHFFFAOYSA-N 0 0 239.275 0.242 10 0 BCAERN COC(=O)CCN(C)C(=O)c1c(C)n[nH]c1C ZINC000042550701 173549826 /nfs/dbraw/zinc/54/98/26/173549826.db2.gz YCXVXBGCIFOXHZ-UHFFFAOYSA-N 0 0 239.275 0.662 10 0 BCAERN COC(=O)Cc1cc(O)c(OC)c(O)c1 ZINC000036467307 173642094 /nfs/dbraw/zinc/64/20/94/173642094.db2.gz IDQRCQRMJNFAJZ-UHFFFAOYSA-N 0 0 212.201 0.822 10 0 BCAERN COC(=O)[C@@H](C)n1cc(Br)c(N)n1 ZINC000043628488 173697142 /nfs/dbraw/zinc/69/71/42/173697142.db2.gz KYQZPOZXURSZMG-SCSAIBSYSA-N 0 0 248.080 0.962 10 0 BCAERN COC(=O)[C@@H](CO)Nc1ccc(C)cn1 ZINC000050070351 173703091 /nfs/dbraw/zinc/70/30/91/173703091.db2.gz IZERBLVSENIQIM-MRVPVSSYSA-N 0 0 210.233 0.336 10 0 BCAERN COC(=O)[C@@H](N[C@@H](C)C(=O)NC(C)C)C(C)C ZINC000035084720 173713837 /nfs/dbraw/zinc/71/38/37/173713837.db2.gz IYRZZKNEWAHWGG-UWVGGRQHSA-N 0 0 244.335 0.687 10 0 BCAERN COC(=O)[C@@H]1CCCN1c1ncnc2[nH]cnc21 ZINC000050070816 173725203 /nfs/dbraw/zinc/72/52/03/173725203.db2.gz PKEFLKBELDEGLW-ZETCQYMHSA-N 0 0 247.258 0.495 10 0 BCAERN COC(=O)[C@H](CO)NC(=O)Oc1ccccc1 ZINC000035162478 173797810 /nfs/dbraw/zinc/79/78/10/173797810.db2.gz JKWOTVLBVHPPFR-VIFPVBQESA-N 0 0 239.227 0.309 10 0 BCAERN COC(=O)c1ccc2[nH]nc(CO)c2c1 ZINC000089157332 173888568 /nfs/dbraw/zinc/88/85/68/173888568.db2.gz KZKLHKIUFKXODA-UHFFFAOYSA-N 0 0 206.201 0.842 10 0 BCAERN COC(=O)c1cnc2cnc(C)n2c1N ZINC000089210821 173907572 /nfs/dbraw/zinc/90/75/72/173907572.db2.gz LXMSVEOFXUDUQC-UHFFFAOYSA-N 0 0 206.205 0.407 10 0 BCAERN COC(=O)c1nc(Cl)cnc1OC ZINC000095642222 173914868 /nfs/dbraw/zinc/91/48/68/173914868.db2.gz DJVMKDYVNITHHS-UHFFFAOYSA-N 0 0 202.597 0.925 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000335317496 173928961 /nfs/dbraw/zinc/92/89/61/173928961.db2.gz FQNBXLDODVCFQP-YUMQZZPRSA-N 0 0 228.292 0.195 10 0 BCAERN COC1CCN([C@@H]2C[C@@H](C)OC2=O)CC1 ZINC000069489891 174029710 /nfs/dbraw/zinc/02/97/10/174029710.db2.gz JXHHFWBPDZUOAW-PSASIEDQSA-N 0 0 213.277 0.801 10 0 BCAERN COC1CCN([C@@H]2C[C@H](C)OC2=O)CC1 ZINC000069489893 174030809 /nfs/dbraw/zinc/03/08/09/174030809.db2.gz JXHHFWBPDZUOAW-WCBMZHEXSA-N 0 0 213.277 0.801 10 0 BCAERN COC1CN(S(=O)(=O)CC(F)(F)F)C1 ZINC000336075000 174034375 /nfs/dbraw/zinc/03/43/75/174034375.db2.gz DZPOSORVPIRFSK-UHFFFAOYSA-N 0 0 233.211 0.209 10 0 BCAERN COCC(=O)N1CCC[C@H]1Cn1ccnc1C ZINC000177136974 174043313 /nfs/dbraw/zinc/04/33/13/174043313.db2.gz TXPMTNXLTHMUHJ-NSHDSACASA-N 0 0 237.303 0.829 10 0 BCAERN COCC(=O)N1CCO[C@@H](c2nccs2)C1 ZINC000110874600 174044065 /nfs/dbraw/zinc/04/40/65/174044065.db2.gz XEWLFXPBGHPVDS-MRVPVSSYSA-N 0 0 242.300 0.689 10 0 BCAERN COCC(=O)N1CCO[C@H](c2nccs2)C1 ZINC000110874598 174044108 /nfs/dbraw/zinc/04/41/08/174044108.db2.gz XEWLFXPBGHPVDS-QMMMGPOBSA-N 0 0 242.300 0.689 10 0 BCAERN COCC(=O)NC1(CO)CCC(C)CC1 ZINC000053103735 174048005 /nfs/dbraw/zinc/04/80/05/174048005.db2.gz GRNXAMZCCFBIKH-UHFFFAOYSA-N 0 0 215.293 0.690 10 0 BCAERN COCC(=O)[C@@H](OC)C(=O)Nc1ccccc1 ZINC000095931613 174063132 /nfs/dbraw/zinc/06/31/32/174063132.db2.gz QMBANXLJKPZBTA-LLVKDONJSA-N 0 0 237.255 0.856 10 0 BCAERN COCC1(O)CN(C(=O)N2CCC(C)CC2)C1 ZINC000336233718 174111743 /nfs/dbraw/zinc/11/17/43/174111743.db2.gz BURKXTQSBMYFMS-UHFFFAOYSA-N 0 0 242.319 0.531 10 0 BCAERN COCCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081586312 174134948 /nfs/dbraw/zinc/13/49/48/174134948.db2.gz GZAMTXUNCCLWIB-VIFPVBQESA-N 0 0 238.291 0.574 10 0 BCAERN COCCN(C)C(=O)c1cc(N)ccc1OC ZINC000042272935 174272950 /nfs/dbraw/zinc/27/29/50/174272950.db2.gz NUQMOMVAOORYEL-UHFFFAOYSA-N 0 0 238.287 0.996 10 0 BCAERN COCCNC(=O)CNc1ccc(OC)nc1 ZINC000049278111 174321036 /nfs/dbraw/zinc/32/10/36/174321036.db2.gz WYCQXQAVZKSFBZ-UHFFFAOYSA-N 0 0 239.275 0.265 10 0 BCAERN COCCNC(=O)COc1cc(C)ccc1N ZINC000049277585 174321565 /nfs/dbraw/zinc/32/15/65/174321565.db2.gz QRAAYJVOCVQYDN-UHFFFAOYSA-N 0 0 238.287 0.719 10 0 BCAERN COCCNC(=O)c1c(C)cccc1N ZINC000022217411 174327375 /nfs/dbraw/zinc/32/73/75/174327375.db2.gz KPHXMYYALNDKAB-UHFFFAOYSA-N 0 0 208.261 0.953 10 0 BCAERN COCCNC(=O)c1cc(C)ccc1N ZINC000050201085 174328157 /nfs/dbraw/zinc/32/81/57/174328157.db2.gz RADPNCMZDIJOMI-UHFFFAOYSA-N 0 0 208.261 0.953 10 0 BCAERN COCCNCc1nnnn1-c1ccc(C)cc1 ZINC000054744496 174336911 /nfs/dbraw/zinc/33/69/11/174336911.db2.gz LYAXSTINZFQXAH-UHFFFAOYSA-N 0 0 247.302 0.707 10 0 BCAERN COCCN[C@@H](C(N)=O)c1cccc(OC)c1 ZINC000053256752 174337283 /nfs/dbraw/zinc/33/72/83/174337283.db2.gz RYYHPWFMHXWENI-LLVKDONJSA-N 0 0 238.287 0.458 10 0 BCAERN COCCNc1ncnc(-n2ccnc2)c1N ZINC000040784013 174342416 /nfs/dbraw/zinc/34/24/16/174342416.db2.gz HPRBLGLFOXIRQS-UHFFFAOYSA-N 0 0 234.263 0.303 10 0 BCAERN COCCNc1ncnc(NCCOC)c1N ZINC000040783927 174342452 /nfs/dbraw/zinc/34/24/52/174342452.db2.gz AJXQAYYHMANTRI-UHFFFAOYSA-N 0 0 241.295 0.175 10 0 BCAERN COCCOC(=O)c1cc(N)ccc1O ZINC000041580827 174343440 /nfs/dbraw/zinc/34/34/40/174343440.db2.gz WFMJAEMYXWQQEV-UHFFFAOYSA-N 0 0 211.217 0.778 10 0 BCAERN COCCOCC(=O)NC[C@@H](O)C(C)(C)C ZINC000324304597 174346431 /nfs/dbraw/zinc/34/64/31/174346431.db2.gz XDPHRGCDWYRDAF-SECBINFHSA-N 0 0 233.308 0.173 10 0 BCAERN COCCOCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000046219124 174346833 /nfs/dbraw/zinc/34/68/33/174346833.db2.gz IIBAROHRMWTMGM-VHSXEESVSA-N 0 0 231.292 0.333 10 0 BCAERN COCC[C@@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000352568606 174381387 /nfs/dbraw/zinc/38/13/87/174381387.db2.gz CEPHVRBITBWUCG-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN COCCc1cc(=O)n(C)c(SC)n1 ZINC000033359356 174421964 /nfs/dbraw/zinc/42/19/64/174421964.db2.gz OQMXYJSLZPSGBS-UHFFFAOYSA-N 0 0 214.290 0.691 10 0 BCAERN COCCc1noc(-c2cc(C)[nH]n2)n1 ZINC000045894681 174425740 /nfs/dbraw/zinc/42/57/40/174425740.db2.gz CLWJWINKVZZLJK-UHFFFAOYSA-N 0 0 208.221 0.957 10 0 BCAERN COCOn1c(Cl)ccc1C(N)=O ZINC000038363656 174432296 /nfs/dbraw/zinc/43/22/96/174432296.db2.gz ASJUUNUMMAZVPQ-UHFFFAOYSA-N 0 0 204.613 0.273 10 0 BCAERN COC[C@@H](C)C(=O)NCCCc1cnn(C)c1 ZINC000103392879 174436288 /nfs/dbraw/zinc/43/62/88/174436288.db2.gz KDFQHUCTXBDTLC-SNVBAGLBSA-N 0 0 239.319 0.751 10 0 BCAERN COC[C@H](C)C(=O)NCc1cccnc1OC ZINC000103372404 174526973 /nfs/dbraw/zinc/52/69/73/174526973.db2.gz KWOMQIDKHSHVNU-VIFPVBQESA-N 0 0 238.287 0.989 10 0 BCAERN COC[C@H](C)C(=O)Nc1cn(C)c(=O)cc1C ZINC000176162913 174529237 /nfs/dbraw/zinc/52/92/37/174529237.db2.gz OUZBZTNPHBQYKX-VIFPVBQESA-N 0 0 238.287 0.915 10 0 BCAERN COC[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000112942116 174602678 /nfs/dbraw/zinc/60/26/78/174602678.db2.gz LMYQQFUYGFZLLF-UWVGGRQHSA-N 0 0 240.303 0.008 10 0 BCAERN CO[C@@]1(C(=O)N2CCO[C@@H](C)C2)CCOC1 ZINC000357872832 174791637 /nfs/dbraw/zinc/79/16/37/174791637.db2.gz BTVPDPWTQNZOGT-ONGXEEELSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccc(F)nc2)CCOC1 ZINC000277323029 174791667 /nfs/dbraw/zinc/79/16/67/174791667.db2.gz XGDAMCDNEJYVRC-NSHDSACASA-N 0 0 240.234 0.965 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H](O)C(C)(C)C)CCOC1 ZINC000356360295 174791852 /nfs/dbraw/zinc/79/18/52/174791852.db2.gz RFFBAVNQFXZLMT-SKDRFNHKSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@]1(C(=O)NC2CCC(O)CC2)CCOC1 ZINC000356388577 174911833 /nfs/dbraw/zinc/91/18/33/174911833.db2.gz ISOMYUOYBQMBIK-RTYFJBAXSA-N 0 0 243.303 0.212 10 0 BCAERN CO[C@]1(C(=O)N2CCC=C(F)C2)CCOC1 ZINC000276903662 174911993 /nfs/dbraw/zinc/91/19/93/174911993.db2.gz PWJKKQATEIEPFJ-LLVKDONJSA-N 0 0 229.251 0.878 10 0 BCAERN CO[C@]1(C(=O)NCCC[C@H](C)CO)CCOC1 ZINC000356380010 174912077 /nfs/dbraw/zinc/91/20/77/174912077.db2.gz BLAOSHSKFLKKFC-CMPLNLGQSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@]1(C(=O)NCCCSC)CCOC1 ZINC000352970999 174912220 /nfs/dbraw/zinc/91/22/20/174912220.db2.gz ODOXCSJILMLWJU-SNVBAGLBSA-N 0 0 233.333 0.661 10 0 BCAERN COc1cc(CO)cc(OC)c1OCCO ZINC000035663179 174987227 /nfs/dbraw/zinc/98/72/27/174987227.db2.gz APUDUTIYHCLLEF-UHFFFAOYSA-N 0 0 228.244 0.567 10 0 BCAERN COc1cc(NCC(N)=O)cc(OC)c1OC ZINC000020042430 175001681 /nfs/dbraw/zinc/00/16/81/175001681.db2.gz KDRSOUKAZJVZLB-UHFFFAOYSA-N 0 0 240.259 0.610 10 0 BCAERN COc1cc(N[C@H]2CCC(=O)N[C@H]2C)ncn1 ZINC000281665478 175004582 /nfs/dbraw/zinc/00/45/82/175004582.db2.gz PEFCCICSNUTIRD-YUMQZZPRSA-N 0 0 236.275 0.564 10 0 BCAERN COc1cc(OC)c(C(=O)CN)cc1OC ZINC000083255732 175006670 /nfs/dbraw/zinc/00/66/70/175006670.db2.gz OKHWAWJVUWQUDY-UHFFFAOYSA-N 0 0 225.244 0.854 10 0 BCAERN COc1cc(OC)c(OC)c2c1CCNC2=O ZINC000057528383 175007168 /nfs/dbraw/zinc/00/71/68/175007168.db2.gz QQPWKHSPJVQHCH-UHFFFAOYSA-N 0 0 237.255 0.998 10 0 BCAERN COc1cc(OC)cc([C@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000001714330 175011636 /nfs/dbraw/zinc/01/16/36/175011636.db2.gz GTDVDQOKULTDJQ-ZJUUUORDSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cc(OC2CC2)cnc1C(N)=O ZINC000095729151 175012378 /nfs/dbraw/zinc/01/23/78/175012378.db2.gz LUEZUZRQHSVUCG-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1cc2c(c(OC)c1)C(=O)NCC2 ZINC000057494417 175019457 /nfs/dbraw/zinc/01/94/57/175019457.db2.gz FUZFTHYDFYMAPP-UHFFFAOYSA-N 0 0 207.229 0.990 10 0 BCAERN COc1cc2nc[nH]c(=O)c2nc1OC ZINC000031777074 175028366 /nfs/dbraw/zinc/02/83/66/175028366.db2.gz BGVYUZYKANWBAJ-UHFFFAOYSA-N 0 0 207.189 0.335 10 0 BCAERN COc1ccc(-c2nnnn2C)cc1N ZINC000042014880 175042054 /nfs/dbraw/zinc/04/20/54/175042054.db2.gz ADNDYRTZWHZCIY-UHFFFAOYSA-N 0 0 205.221 0.468 10 0 BCAERN COc1ccc(C(=O)NC[C@@H](C)O)cc1N ZINC000035599116 175060152 /nfs/dbraw/zinc/06/01/52/175060152.db2.gz XNCKGUUHYRXPLN-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(CN2C(=O)[C@@H]3C[C@@H]3C2=O)cc1N ZINC000037905941 175097635 /nfs/dbraw/zinc/09/76/35/175097635.db2.gz RSCOPBQXVKDILF-DTORHVGOSA-N 0 0 246.266 0.782 10 0 BCAERN COc1ccc(CNC(=O)c2nc(N)n[nH]2)cc1 ZINC000055164078 175105969 /nfs/dbraw/zinc/10/59/69/175105969.db2.gz QEQLTNZBFGEAGD-UHFFFAOYSA-N 0 0 247.258 0.326 10 0 BCAERN COc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1O ZINC000019427254 175115880 /nfs/dbraw/zinc/11/58/80/175115880.db2.gz QRXPIKKZQGWJMW-SSDOTTSWSA-N 0 0 211.217 0.355 10 0 BCAERN COc1ccc(N)cc1NC(=O)CCO ZINC000036949424 175138528 /nfs/dbraw/zinc/13/85/28/175138528.db2.gz UKGKXPXOKLFHNZ-UHFFFAOYSA-N 0 0 210.233 0.598 10 0 BCAERN COc1ccc(N)cc1NC(=O)C[S@](C)=O ZINC000040972160 175138639 /nfs/dbraw/zinc/13/86/39/175138639.db2.gz YXPRWOOUJNXVSU-MRXNPFEDSA-N 0 0 242.300 0.594 10 0 BCAERN COc1ccc(NC(=O)C[S@@](C)=O)c(N)c1 ZINC000040971975 175142539 /nfs/dbraw/zinc/14/25/39/175142539.db2.gz YCRIYIONZYQUHB-INIZCTEOSA-N 0 0 242.300 0.594 10 0 BCAERN COc1ccc(NC(=O)c2nonc2N)cc1 ZINC000021455807 175148914 /nfs/dbraw/zinc/14/89/14/175148914.db2.gz IZSFOWPTIHBPHW-UHFFFAOYSA-N 0 0 234.215 0.913 10 0 BCAERN COc1ccc(NCC(=O)NC(N)=O)cc1C ZINC000049530204 175149459 /nfs/dbraw/zinc/14/94/59/175149459.db2.gz NJFYSYHMEPSROR-UHFFFAOYSA-N 0 0 237.259 0.610 10 0 BCAERN COc1ccc(N[C@@H]2CC(=O)NC2=O)cc1C ZINC000049529718 175154089 /nfs/dbraw/zinc/15/40/89/175154089.db2.gz DHLNZONSERZOMR-SECBINFHSA-N 0 0 234.255 0.831 10 0 BCAERN COc1ccc(N[C@@H]2COC[C@@H]2O)cc1 ZINC000037882535 175154649 /nfs/dbraw/zinc/15/46/49/175154649.db2.gz MQTIBINNRCLVAD-MNOVXSKESA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccc(N[C@H]2COC[C@@H]2O)cn1 ZINC000037872700 175155493 /nfs/dbraw/zinc/15/54/93/175155493.db2.gz DFTREEWGIYBHRH-IUCAKERBSA-N 0 0 210.233 0.262 10 0 BCAERN COc1ccc(O)c(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000061893021 175159515 /nfs/dbraw/zinc/15/95/15/175159515.db2.gz OBNJNMSIAMKZPU-MRVPVSSYSA-N 0 0 211.217 0.355 10 0 BCAERN COc1ccc(OC)c(-c2ncn(N)c2N)c1 ZINC000052838214 175163310 /nfs/dbraw/zinc/16/33/10/175163310.db2.gz QUQLRXZXTRIQRL-UHFFFAOYSA-N 0 0 234.259 0.863 10 0 BCAERN COc1ccc(OC)c([C@](C)(N)C(N)=O)c1 ZINC000037460007 175169685 /nfs/dbraw/zinc/16/96/85/175169685.db2.gz VTTYRVMUDJAMJX-NSHDSACASA-N 0 0 224.260 0.363 10 0 BCAERN COc1ccc([C@@H](O)C(N)=O)c(Cl)c1 ZINC000077307774 175180956 /nfs/dbraw/zinc/18/09/56/175180956.db2.gz CNEDWIOWAJYXKG-MRVPVSSYSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc([C@@H](O)C(N)=O)c(OC)c1OC ZINC000050977027 175180970 /nfs/dbraw/zinc/18/09/70/175180970.db2.gz PZVGEBAWNCUAIL-MRVPVSSYSA-N 0 0 241.243 0.231 10 0 BCAERN COc1ccc([C@H]2NCCNC2=O)cc1F ZINC000041243953 175199289 /nfs/dbraw/zinc/19/92/89/175199289.db2.gz KFTOELWFXTXVHC-SNVBAGLBSA-N 0 0 224.235 0.595 10 0 BCAERN COc1ccc2c(c1)C[NH2+][C@@H](C(=O)[O-])C2 ZINC000039643237 175210970 /nfs/dbraw/zinc/21/09/70/175210970.db2.gz YDNMAPUCPGTICT-SNVBAGLBSA-N 0 0 207.229 0.794 10 0 BCAERN COc1ccc2c(c1OC)C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000071621786 175223146 /nfs/dbraw/zinc/22/31/46/175223146.db2.gz WCHPMJJDLVSNCO-VIFPVBQESA-N 0 0 237.255 0.803 10 0 BCAERN COc1cccc(-c2nc(N)nc(N)n2)c1 ZINC000038952545 175235796 /nfs/dbraw/zinc/23/57/96/175235796.db2.gz KMDGGRYTOFALAH-UHFFFAOYSA-N 0 0 217.232 0.712 10 0 BCAERN COc1cccc(C(=O)C[NH2+][C@H](C)C(=O)[O-])c1 ZINC000098126193 175242059 /nfs/dbraw/zinc/24/20/59/175242059.db2.gz RUONSZVXWMCOGE-MRVPVSSYSA-N 0 0 237.255 0.941 10 0 BCAERN COc1cccc(CC(=O)N2CCC(=O)CC2)n1 ZINC000329097355 175250185 /nfs/dbraw/zinc/25/01/85/175250185.db2.gz YMHUPJZPTPBPSZ-UHFFFAOYSA-N 0 0 248.282 0.824 10 0 BCAERN COc1cccc(CN2CC(=O)NC(=O)C2)c1 ZINC000104281677 175257054 /nfs/dbraw/zinc/25/70/54/175257054.db2.gz NKPDKKYAVCLHCA-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1cccc(CNCC(OC)OC)n1 ZINC000083354685 175262998 /nfs/dbraw/zinc/26/29/98/175262998.db2.gz CSHIDABTQNYWHP-UHFFFAOYSA-N 0 0 226.276 0.799 10 0 BCAERN COc1cccc(CN[C@@H](C)C(N)=O)c1OC ZINC000035148735 175265494 /nfs/dbraw/zinc/26/54/94/175265494.db2.gz QTEIMFGIDXENEO-QMMMGPOBSA-N 0 0 238.287 0.667 10 0 BCAERN COc1cccc(N[C@H]2COC[C@@H]2O)c1 ZINC000037882140 175279986 /nfs/dbraw/zinc/27/99/86/175279986.db2.gz ROEHNXIIWBSJDS-QWRGUYRKSA-N 0 0 209.245 0.867 10 0 BCAERN COc1cccc(N[C@H]2COC[C@H]2O)c1 ZINC000037882142 175280205 /nfs/dbraw/zinc/28/02/05/175280205.db2.gz ROEHNXIIWBSJDS-WDEREUQCSA-N 0 0 209.245 0.867 10 0 BCAERN COc1cccc(OC)c1OCCC(N)=O ZINC000033433708 175281749 /nfs/dbraw/zinc/28/17/49/175281749.db2.gz XHPXAPJPPPZNQG-UHFFFAOYSA-N 0 0 225.244 0.958 10 0 BCAERN COc1cccc(S(=O)(=O)NO)c1 ZINC000071508565 175284810 /nfs/dbraw/zinc/28/48/10/175284810.db2.gz DJTFHEPSINKQAE-UHFFFAOYSA-N 0 0 203.219 0.363 10 0 BCAERN COc1cccc([C@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000076643295 175294732 /nfs/dbraw/zinc/29/47/32/175294732.db2.gz GLSGXLRXNWOKEQ-IUCAKERBSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@H]2NCCNC2=O)c1OC ZINC000051924962 175296840 /nfs/dbraw/zinc/29/68/40/175296840.db2.gz LMESQFJWJOOWRN-SNVBAGLBSA-N 0 0 236.271 0.464 10 0 BCAERN COc1cccc([C@]2(C)NCCNC2=O)c1 ZINC000051924604 175297580 /nfs/dbraw/zinc/29/75/80/175297580.db2.gz GVDMBUBXRFIZPH-LBPRGKRZSA-N 0 0 220.272 0.630 10 0 BCAERN COc1cccc2c(C)cc(=O)n(CC(N)=O)c12 ZINC000040165912 175299290 /nfs/dbraw/zinc/29/92/90/175299290.db2.gz SBSWLSQFCXHYIZ-UHFFFAOYSA-N 0 0 246.266 0.804 10 0 BCAERN COc1cccc2c1CC[C@]([NH3+])(C(=O)[O-])C2 ZINC000095761713 175303333 /nfs/dbraw/zinc/30/33/33/175303333.db2.gz BBLVLRHQGNQNEH-GFCCVEGCSA-N 0 0 221.256 0.966 10 0 BCAERN COc1ccccc1-c1ncc(C(N)=O)c(N)n1 ZINC000076900257 175311623 /nfs/dbraw/zinc/31/16/23/175311623.db2.gz ONHGHASYFXYUTO-UHFFFAOYSA-N 0 0 244.254 0.833 10 0 BCAERN COc1ccccc1CN1C(=O)CNCC1=O ZINC000049826377 175326094 /nfs/dbraw/zinc/32/60/94/175326094.db2.gz QATGDYXKXPDFMH-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1ccccc1NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000082549113 175336754 /nfs/dbraw/zinc/33/67/54/175336754.db2.gz NQLQKYMUEKPJRJ-SSDOTTSWSA-N 0 0 238.243 0.436 10 0 BCAERN COc1ccccc1O[C@@H](CC[NH3+])C(=O)[O-] ZINC000077338149 175342434 /nfs/dbraw/zinc/34/24/34/175342434.db2.gz ISYVKUGWGGPDGB-JTQLQIEISA-N 0 0 225.244 0.876 10 0 BCAERN COc1ccccc1[C@@H](C(N)=O)N(C)C ZINC000049814225 175344212 /nfs/dbraw/zinc/34/42/12/175344212.db2.gz YVTNVHLYZCVZSY-JTQLQIEISA-N 0 0 208.261 0.783 10 0 BCAERN COc1ccccc1[C@@H]1NC(=O)[C@H]2COCCN21 ZINC000093884998 175349728 /nfs/dbraw/zinc/34/97/28/175349728.db2.gz TXGDWOBTOIBBNG-ZYHUDNBSSA-N 0 0 248.282 0.524 10 0 BCAERN COc1ccnc(N[C@H]2CCC[C@H]2O)n1 ZINC000265628905 175368057 /nfs/dbraw/zinc/36/80/57/175368057.db2.gz ZXGCCYHNWIUVSD-JGVFFNPUSA-N 0 0 209.249 0.811 10 0 BCAERN COc1ccncc1CSC[C@H](O)CO ZINC000286657729 175373216 /nfs/dbraw/zinc/37/32/16/175373216.db2.gz XILWNVQNAHGVNT-SECBINFHSA-N 0 0 229.301 0.677 10 0 BCAERN COc1cnc(C(N)=O)c(OC2CC2)c1 ZINC000095728650 175381528 /nfs/dbraw/zinc/38/15/28/175381528.db2.gz NABLBBUDJRNLTG-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1nc2nc(OC)nc(OC)c2n1C ZINC000039110650 175396899 /nfs/dbraw/zinc/39/68/99/175396899.db2.gz MIZWGYYQMIEBSD-UHFFFAOYSA-N 0 0 224.220 0.389 10 0 BCAERN COc1nccc(NCc2cnnn2C)n1 ZINC000276427264 175404328 /nfs/dbraw/zinc/40/43/28/175404328.db2.gz JHPJUWVNJYTQQX-UHFFFAOYSA-N 0 0 220.236 0.226 10 0 BCAERN CS[C@H](C)CC(=O)NC[C@H]1CN(C)CCO1 ZINC000161678346 175558462 /nfs/dbraw/zinc/55/84/62/175558462.db2.gz NZBCXHFSOOWEHB-ZJUUUORDSA-N 0 0 246.376 0.575 10 0 BCAERN CSc1ncc(F)c(NCCO)n1 ZINC000002491313 175589895 /nfs/dbraw/zinc/58/98/95/175589895.db2.gz HDHIUSPSONCKMY-UHFFFAOYSA-N 0 0 203.242 0.742 10 0 BCAERN C[C@@H](CC(=O)[O-])CC(=O)N1CCC[NH2+]CC1 ZINC000061837055 175643158 /nfs/dbraw/zinc/64/31/58/175643158.db2.gz ALVYFEDLKFYHDY-SECBINFHSA-N 0 0 228.292 0.309 10 0 BCAERN C[C@@H](CSc1nnc(N)s1)C(N)=O ZINC000037227647 175765218 /nfs/dbraw/zinc/76/52/18/175765218.db2.gz ZOABVHYVFSXDOU-VKHMYHEASA-N 0 0 218.307 0.334 10 0 BCAERN C[C@@H](NC(=O)c1ccc(=O)[nH]c1)[C@H]1CCCO1 ZINC000035236861 175847907 /nfs/dbraw/zinc/84/79/07/175847907.db2.gz AFZPCPCUUYHABO-PSASIEDQSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@@H](NC(=O)c1ccc(Cl)c(N)c1)C(N)=O ZINC000035791792 175848524 /nfs/dbraw/zinc/84/85/24/175848524.db2.gz LBLJGIHOCFFILO-RXMQYKEDSA-N 0 0 241.678 0.526 10 0 BCAERN C[C@@H](NS(=O)(=O)N(C)C)c1ccc(N)cc1 ZINC000032101344 175909199 /nfs/dbraw/zinc/90/91/99/175909199.db2.gz IOIOMXULJUHMGQ-MRVPVSSYSA-N 0 0 243.332 0.726 10 0 BCAERN C[C@@H](Nc1ccc(N)c2nonc21)C(N)=O ZINC000035792284 175931726 /nfs/dbraw/zinc/93/17/26/175931726.db2.gz LFYLQBVAGOMLKK-SCSAIBSYSA-N 0 0 221.220 0.091 10 0 BCAERN C[C@@H](O)CN(C)C(=O)c1ccc(F)c(N)c1 ZINC000051816922 175964066 /nfs/dbraw/zinc/96/40/66/175964066.db2.gz WQYFNTGWZCPEPQ-SSDOTTSWSA-N 0 0 226.251 0.861 10 0 BCAERN C[C@@H](O)CN(C)C(=O)c1ccnc(N)c1 ZINC000051843887 175965690 /nfs/dbraw/zinc/96/56/90/175965690.db2.gz WLHHNQYFBWLBRL-SSDOTTSWSA-N 0 0 209.249 0.117 10 0 BCAERN C[C@@H](O)CNC(=O)c1cc2cccc(N)c2[nH]1 ZINC000062833709 175979624 /nfs/dbraw/zinc/97/96/24/175979624.db2.gz FPNBXIVVROWGBJ-SSDOTTSWSA-N 0 0 233.271 0.861 10 0 BCAERN C[C@@H](O)CNc1cc2c(cc1N)CC(=O)N2 ZINC000035600189 175983861 /nfs/dbraw/zinc/98/38/61/175983861.db2.gz ZFBBDVVRULTYLH-ZCFIWIBFSA-N 0 0 221.260 0.556 10 0 BCAERN C[C@@H](Sc1ccccc1N)C(=O)NC(N)=O ZINC000020422239 176009662 /nfs/dbraw/zinc/00/96/62/176009662.db2.gz HAPVDWLACGIGHB-ZCFIWIBFSA-N 0 0 239.300 0.944 10 0 BCAERN C[C@@H]([C@@H]1CCCO1)n1nnnc1CNC1CC1 ZINC000054746152 176011963 /nfs/dbraw/zinc/01/19/63/176011963.db2.gz ZUEUDCZCRZHGKM-WPRPVWTQSA-N 0 0 237.307 0.665 10 0 BCAERN C[C@@H](c1cccc(N)c1)N1CCNC(=O)C1 ZINC000040908051 176017535 /nfs/dbraw/zinc/01/75/35/176017535.db2.gz DGXQYFRZAQDOTG-VIFPVBQESA-N 0 0 219.288 0.762 10 0 BCAERN C[C@@H](c1cccc(F)c1)n1c(N)cc(=O)[nH]c1=O ZINC000049530975 176017842 /nfs/dbraw/zinc/01/78/42/176017842.db2.gz CYRILVAXXVMUHR-ZETCQYMHSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@@H](c1cnccn1)S(=O)(=O)N(C)C ZINC000095088644 176037342 /nfs/dbraw/zinc/03/73/42/176037342.db2.gz QKNGZEGHMMYDCA-ZETCQYMHSA-N 0 0 215.278 0.429 10 0 BCAERN C[C@@H]1C(OC2CC2)=CN=C[C@H]1NS(C)(=O)=O ZINC000095720871 176047214 /nfs/dbraw/zinc/04/72/14/176047214.db2.gz VMCWGCBCPWEVCF-IONNQARKSA-N 0 0 244.316 0.645 10 0 BCAERN C[C@@H]1CCCC[N@@H+]1CCC(=O)NCCC(=O)[O-] ZINC000049477670 176070619 /nfs/dbraw/zinc/07/06/19/176070619.db2.gz KRAQPVFXFSGRQB-SNVBAGLBSA-N 0 0 242.319 0.842 10 0 BCAERN C[C@@H]1CCCN(C(=O)N2CCOCC2)[C@H]1CO ZINC000305809730 176092989 /nfs/dbraw/zinc/09/29/89/176092989.db2.gz HLHLGEMDIDJDLW-MNOVXSKESA-N 0 0 242.319 0.531 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1cn(C)nc1N ZINC000037909937 176109495 /nfs/dbraw/zinc/10/94/95/176109495.db2.gz SPWRCSMJPYPMFZ-SSDOTTSWSA-N 0 0 244.320 0.175 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055164740 176122830 /nfs/dbraw/zinc/12/28/30/176122830.db2.gz HYTJTNKRVXKQCK-RNFRBKRXSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000112827447 176130059 /nfs/dbraw/zinc/13/00/59/176130059.db2.gz LWSOQIQNAKMLRM-HLTSFMKQSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@@H]1CCC[C@@H]2N(C)C=C(C(N)=O)C(=O)N12 ZINC000006030921 176133252 /nfs/dbraw/zinc/13/32/52/176133252.db2.gz PDYZVPFJLHCRGG-VXNVDRBHSA-N 0 0 223.276 0.028 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)C[NH2+]CC(=O)[O-])[C@@H]1C ZINC000035385496 176141556 /nfs/dbraw/zinc/14/15/56/176141556.db2.gz QUHODSNDYRGWSF-BBBLOLIVSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@@H]1CCC[C@H]1OC[C@H](O)CN1CCOCC1 ZINC000035590735 176151739 /nfs/dbraw/zinc/15/17/39/176151739.db2.gz PTNLBEFQQFGPBE-JHJVBQTASA-N 0 0 243.347 0.885 10 0 BCAERN C[C@@H]1CCCc2n1c(=O)c(C(=O)[O-])c[n+]2C ZINC000003608951 176152710 /nfs/dbraw/zinc/15/27/10/176152710.db2.gz OIOVLHUKOMPSJN-SSDOTTSWSA-O 0 0 223.252 0.268 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCSCC2)C[C@H]1O ZINC000336471378 176157530 /nfs/dbraw/zinc/15/75/30/176157530.db2.gz LHVUTGHDNXMWSK-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@H]1CCN(C(=O)c2ccc(N)nn2)C1 ZINC000050705914 176163478 /nfs/dbraw/zinc/16/34/78/176163478.db2.gz BQFUHEQPIHGDFN-SSDOTTSWSA-N 0 0 206.249 0.541 10 0 BCAERN C[C@@H]1CCN(C(=O)c2csc(=O)[nH]2)C[C@H]1O ZINC000329953233 176165268 /nfs/dbraw/zinc/16/52/68/176165268.db2.gz NRPSHZGDISQBAE-HTRCEHHLSA-N 0 0 242.300 0.692 10 0 BCAERN C[C@@H]1CC[N@H+](CCn2cc(C(=O)[O-])nn2)C1 ZINC000040718671 176170196 /nfs/dbraw/zinc/17/01/96/176170196.db2.gz XLZCECJDKJZJLH-MRVPVSSYSA-N 0 0 224.264 0.318 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2C[C@@H](O)C(C)(C)C2)O1 ZINC000344773969 176195434 /nfs/dbraw/zinc/19/54/34/176195434.db2.gz VFFYBSQVTRSDIM-KXUCPTDWSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC(=O)N[C@@H]2C)O1 ZINC000337694469 176221338 /nfs/dbraw/zinc/22/13/38/176221338.db2.gz AHWMGHOTZWEEDA-DOLQZWNJSA-N 0 0 240.303 0.337 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)N[C@@H]2CC[S@](=O)C2)C1 ZINC000333069739 176232428 /nfs/dbraw/zinc/23/24/28/176232428.db2.gz OOUXTIGIEXTGHS-LLZONULXSA-N 0 0 244.360 0.995 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2ccc(N)cn2)CCO1 ZINC000229596934 176248502 /nfs/dbraw/zinc/24/85/02/176248502.db2.gz CNOGXAINKDOXKX-SECBINFHSA-N 0 0 235.287 0.454 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CSCN2)C[C@@H](C)O1 ZINC000019506807 176255658 /nfs/dbraw/zinc/25/56/58/176255658.db2.gz QBGFQPPDAKXBQY-HLTSFMKQSA-N 0 0 230.333 0.285 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)CCO1 ZINC000036860983 176259827 /nfs/dbraw/zinc/25/98/27/176259827.db2.gz WBWDZXUTXCTATJ-SSDOTTSWSA-N 0 0 209.249 0.458 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccn(C)n2)C[C@@H](C)O1 ZINC000000994534 176263729 /nfs/dbraw/zinc/26/37/29/176263729.db2.gz WVYVTUVSVLWDLN-RKDXNWHRSA-N 0 0 223.276 0.670 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccnc(N)c2)C[C@@H](C)O1 ZINC000050697709 176263744 /nfs/dbraw/zinc/26/37/44/176263744.db2.gz XHIVVXSYXYZZQC-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1CN(c2ccc(N)cc2C(N)=O)CCCO1 ZINC000061938655 176318999 /nfs/dbraw/zinc/31/89/99/176318999.db2.gz LZSVSCILTGAMDP-SECBINFHSA-N 0 0 249.314 0.983 10 0 BCAERN C[C@@H]1CN=C(NC(C)(C)C(N)=O)S1 ZINC000045108748 176324074 /nfs/dbraw/zinc/32/40/74/176324074.db2.gz PXJPEWAKALGTCE-RXMQYKEDSA-N 0 0 201.295 0.331 10 0 BCAERN C[C@@H]1C[NH2+]C[C@H]1C(=O)NC(C)(C)CCC(=O)[O-] ZINC000104220774 176330222 /nfs/dbraw/zinc/33/02/22/176330222.db2.gz TUDXGRNAQFRWEQ-RKDXNWHRSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1ccnc2n[nH]nc21 ZINC000328799586 176334989 /nfs/dbraw/zinc/33/49/89/176334989.db2.gz XRGUTQSUMQZXLO-SSDOTTSWSA-N 0 0 247.258 0.214 10 0 BCAERN C[C@@H]1COCCN1Cc1nnsc1N ZINC000050813575 176337449 /nfs/dbraw/zinc/33/74/49/176337449.db2.gz OWKCUYTUWBYNOI-ZCFIWIBFSA-N 0 0 214.294 0.341 10 0 BCAERN C[C@@H]1COCCOCCOCCOCCO1 ZINC000034065273 176338541 /nfs/dbraw/zinc/33/85/41/176338541.db2.gz SAKBPRPEERBQLX-LLVKDONJSA-N 0 0 234.292 0.472 10 0 BCAERN C[C@@H]1CSCCN1CCC1CS(=O)(=O)C1 ZINC000336550217 176351507 /nfs/dbraw/zinc/35/15/07/176351507.db2.gz DKIMCPOYFCNLIE-SECBINFHSA-N 0 0 249.401 0.858 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)C[NH2+]CC(=O)[O-])C1 ZINC000035385433 176360007 /nfs/dbraw/zinc/36/00/07/176360007.db2.gz MDABSDRVGKFRRV-RKDXNWHRSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(F)nc1 ZINC000158361658 176399876 /nfs/dbraw/zinc/39/98/76/176399876.db2.gz FNGJLQWDERFEGI-SVRRBLITSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)cn1 ZINC000171044903 176403091 /nfs/dbraw/zinc/40/30/91/176403091.db2.gz FDIULPQMNKQPAO-MUWHJKNJSA-N 0 0 219.244 0.319 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000282706874 176455685 /nfs/dbraw/zinc/45/56/85/176455685.db2.gz YDZVITITCGOWFX-XVKPBYJWSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)Cc1ccncc1 ZINC000356283406 176456049 /nfs/dbraw/zinc/45/60/49/176456049.db2.gz NQYJTJFDNPKEJG-GXSJLCMTSA-N 0 0 247.298 0.407 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)C1(O)CCCC1 ZINC000305725175 176478821 /nfs/dbraw/zinc/47/88/21/176478821.db2.gz QZUBXVMTDNDPGD-DTWKUNHWSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc2[nH]c(=O)[nH]c2c1 ZINC000084494064 176510921 /nfs/dbraw/zinc/51/09/21/176510921.db2.gz DILRFUINPBWMRK-JTQLQIEISA-N 0 0 221.216 0.115 10 0 BCAERN C[C@@]([NH3+])(Cc1ccc2c(c1)OCO2)C(=O)[O-] ZINC000000075095 176512268 /nfs/dbraw/zinc/51/22/68/176512268.db2.gz KUHHQKOJDDCWIB-LLVKDONJSA-N 0 0 223.228 0.760 10 0 BCAERN C[C@@]1(Nc2ccc(N)cn2)CCS(=O)(=O)C1 ZINC000044924418 176540445 /nfs/dbraw/zinc/54/04/45/176540445.db2.gz DNJACCXXLOKFRW-SNVBAGLBSA-N 0 0 241.316 0.653 10 0 BCAERN C[C@H](C(N)=O)n1c(N)cc2ccccc2c1=O ZINC000035797083 176589709 /nfs/dbraw/zinc/58/97/09/176589709.db2.gz NXYIVAOAIDGNFD-SSDOTTSWSA-N 0 0 231.255 0.630 10 0 BCAERN C[C@H](Cn1ccnc1)NC(=O)c1cc(N)cn1C ZINC000049234345 176732215 /nfs/dbraw/zinc/73/22/15/176732215.db2.gz HLOWIIBPSMNSAH-SECBINFHSA-N 0 0 247.302 0.622 10 0 BCAERN C[C@H]([NH3+])[C@@H](c1ccccc1)S(=O)(=O)[O-] ZINC000083592169 176765817 /nfs/dbraw/zinc/76/58/17/176765817.db2.gz CAMCFUCVQIPMNO-CBAPKCEASA-N 0 0 215.274 0.963 10 0 BCAERN C[C@H](NC(=O)Cc1ccc(N)cn1)[C@@H]1CCCO1 ZINC000229601988 176795419 /nfs/dbraw/zinc/79/54/19/176795419.db2.gz QPDDICJWVIXAFX-CABZTGNLSA-N 0 0 249.314 0.890 10 0 BCAERN C[C@H](Nc1ccccc1)C(=O)NC(N)=O ZINC000020307398 176936705 /nfs/dbraw/zinc/93/67/05/176936705.db2.gz MJDRUBICSSIOBY-ZETCQYMHSA-N 0 0 207.233 0.682 10 0 BCAERN C[C@H](Nc1nccn(C)c1=O)[C@H]1CCCO1 ZINC000061749900 176939866 /nfs/dbraw/zinc/93/98/66/176939866.db2.gz ICINGSDLKPCTBQ-DTWKUNHWSA-N 0 0 223.276 0.760 10 0 BCAERN C[C@H](O)CNC(=O)c1cc(N)ccc1F ZINC000035651562 176986949 /nfs/dbraw/zinc/98/69/49/176986949.db2.gz IEHPTOWQLPPGTI-LURJTMIESA-N 0 0 212.224 0.519 10 0 BCAERN C[C@@H](NC(=O)C1CC(F)(F)C1)[C@H](C)O ZINC000306976205 177003479 /nfs/dbraw/zinc/00/34/79/177003479.db2.gz AEVXCVRNKGGXGK-RITPCOANSA-N 0 0 207.220 0.917 10 0 BCAERN C[C@@H](NC(=O)NC1CCCC1)[C@H](C)O ZINC000307059194 177003801 /nfs/dbraw/zinc/00/38/01/177003801.db2.gz BUOBVYWIFNSGHI-SFYZADRCSA-N 0 0 200.282 0.998 10 0 BCAERN C[C@@H](NC(=O)c1ccncc1F)[C@H](C)O ZINC000306743037 177005138 /nfs/dbraw/zinc/00/51/38/177005138.db2.gz GRTPBMHGZFNNEO-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@@H](NC(=O)c1csnn1)[C@H](C)O ZINC000306212254 177005141 /nfs/dbraw/zinc/00/51/41/177005141.db2.gz KLORQDCEGCIMSB-UHNVWZDZSA-N 0 0 201.251 0.037 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(-c2ccco2)no1 ZINC000054444972 177006640 /nfs/dbraw/zinc/00/66/40/177006640.db2.gz BWTNLBNIGAQEAZ-CAHLUQPWSA-N 0 0 209.205 0.710 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CO[C@H](C)C1 ZINC000307182306 177010901 /nfs/dbraw/zinc/01/09/01/177010901.db2.gz UFEKFYHSXZXAOZ-XGEHTFHBSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCO[C@H]1C ZINC000306887136 177011095 /nfs/dbraw/zinc/01/10/95/177011095.db2.gz UANOKDTZSDRTRU-JBDRJPRFSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccncc1F ZINC000306743034 177011883 /nfs/dbraw/zinc/01/18/83/177011883.db2.gz GRTPBMHGZFNNEO-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1csnn1 ZINC000306212255 177011941 /nfs/dbraw/zinc/01/19/41/177011941.db2.gz KLORQDCEGCIMSB-WHFBIAKZSA-N 0 0 201.251 0.037 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cn[nH]c(=O)c1Cl ZINC000307630865 177012746 /nfs/dbraw/zinc/01/27/46/177012746.db2.gz YYSAMUVURFXXMN-WHFBIAKZSA-N 0 0 217.656 0.605 10 0 BCAERN C[C@H](O)[C@H](CO)NC(=O)OC(C)(C)C ZINC000002562467 177013315 /nfs/dbraw/zinc/01/33/15/177013315.db2.gz ZRYCVLSBSJEPCJ-BQBZGAKWSA-N 0 0 205.254 0.253 10 0 BCAERN C[C@H](Sc1ccncc1N)C(=O)NC(N)=O ZINC000037190121 177029788 /nfs/dbraw/zinc/02/97/88/177029788.db2.gz XUSBTNQCLYAZAP-YFKPBYRVSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@H]1C(OC2CC2)=CN=C[C@@H]1NS(C)(=O)=O ZINC000095720874 177060041 /nfs/dbraw/zinc/06/00/41/177060041.db2.gz VMCWGCBCPWEVCF-APPZFPTMSA-N 0 0 244.316 0.645 10 0 BCAERN C[C@H]1CCCC[N@@H+]1CC(=O)N1CCC[NH2+]CC1 ZINC000042354431 177073895 /nfs/dbraw/zinc/07/38/95/177073895.db2.gz RVISGEZHCNXGRM-LBPRGKRZSA-N 0 0 239.363 0.683 10 0 BCAERN C[C@H]1CCCC[C@@H]1N(C)S(=O)(=O)CC[NH3+] ZINC000042609413 177080958 /nfs/dbraw/zinc/08/09/58/177080958.db2.gz HDMCJZDMQKJKLC-UWVGGRQHSA-N 0 0 234.365 0.785 10 0 BCAERN C[C@H]1CCCC[C@H]1NC(=O)C[NH2+]CCC(=O)[O-] ZINC000035386386 177087791 /nfs/dbraw/zinc/08/77/91/177087791.db2.gz FBVSRSOZFAALFW-VHSXEESVSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@H]1CCCN(C(=O)N2CCOCC2)[C@H]1CO ZINC000305809731 177092710 /nfs/dbraw/zinc/09/27/10/177092710.db2.gz HLHLGEMDIDJDLW-QWRGUYRKSA-N 0 0 242.319 0.531 10 0 BCAERN CN(Cc1nncn1C)C[C@H]1CCC[C@H](O)C1 ZINC000383536600 487636960 /nfs/dbraw/zinc/63/69/60/487636960.db2.gz SJKVYKMOIOVSLX-QWRGUYRKSA-N 0 0 238.335 0.798 10 0 BCAERN C[C@H]1CCCN(C(=O)c2nonc2N)C1 ZINC000021455795 177096692 /nfs/dbraw/zinc/09/66/92/177096692.db2.gz CYIGYVZLJDTLBB-LURJTMIESA-N 0 0 210.237 0.524 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1cn(C)nc1N ZINC000037909938 177112306 /nfs/dbraw/zinc/11/23/06/177112306.db2.gz SPWRCSMJPYPMFZ-ZETCQYMHSA-N 0 0 244.320 0.175 10 0 BCAERN C[C@H]1CCC[C@H](NC(=O)c2nonc2N)C1 ZINC000049835085 177135971 /nfs/dbraw/zinc/13/59/71/177135971.db2.gz LCVMSIZTOZTENV-BQBZGAKWSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@H]1CCC[C@](CO)([NH2+]CC(=O)[O-])C1 ZINC000053126441 177143899 /nfs/dbraw/zinc/14/38/99/177143899.db2.gz QQQJOBMKMBMYKH-WPRPVWTQSA-N 0 0 201.266 0.602 10 0 BCAERN C[C@H]1CCN(C(=O)Cn2ccc(N)n2)C1 ZINC000050468094 177148924 /nfs/dbraw/zinc/14/89/24/177148924.db2.gz HJYSQOXQLZLGPR-QMMMGPOBSA-N 0 0 208.265 0.334 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1Cc1cccnc1N ZINC000052724912 177197916 /nfs/dbraw/zinc/19/79/16/177197916.db2.gz AEWRZPSENOQEAH-ONGXEEELSA-N 0 0 248.330 0.750 10 0 BCAERN C[C@H]1CN(C(=O)Cc2csc(N)n2)CCO1 ZINC000055270893 177219386 /nfs/dbraw/zinc/21/93/86/177219386.db2.gz TWEZFIKWOOCLOU-ZETCQYMHSA-N 0 0 241.316 0.515 10 0 BCAERN C[C@H](C(=O)N1CCS[C@@H](C)C1)n1cncn1 ZINC000170901465 177222572 /nfs/dbraw/zinc/22/25/72/177222572.db2.gz DHLCVAIFLWBUTI-DTWKUNHWSA-N 0 0 240.332 0.803 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]([NH3+])C(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000104217597 177222587 /nfs/dbraw/zinc/22/25/87/177222587.db2.gz RTYDTSOQEGKTSK-XHNCKOQMSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@H]1CN(C(=O)c2c[nH]nc2N)[C@@H](C)CO1 ZINC000035789523 177225773 /nfs/dbraw/zinc/22/57/73/177225773.db2.gz UBOFZGNQJRVKAQ-BQBZGAKWSA-N 0 0 224.264 0.241 10 0 BCAERN C[C@H]1CN(C(=O)c2ccn(C)n2)C[C@H](C)O1 ZINC000000994535 177228563 /nfs/dbraw/zinc/22/85/63/177228563.db2.gz WVYVTUVSVLWDLN-IUCAKERBSA-N 0 0 223.276 0.670 10 0 BCAERN C[C@H]1CN(C(=O)c2cnn(C)c2)CCS1 ZINC000171577724 177231293 /nfs/dbraw/zinc/23/12/93/177231293.db2.gz PFCAMHNLSNCFDZ-QMMMGPOBSA-N 0 0 225.317 0.998 10 0 BCAERN C[C@H]1CN(c2ccccn2)S(=O)(=O)O1 ZINC000022012597 177277346 /nfs/dbraw/zinc/27/73/46/177277346.db2.gz OULBFTVYYKRYRX-ZETCQYMHSA-N 0 0 214.246 0.552 10 0 BCAERN C[C@H]1CN(c2ncc(N)cn2)CCCO1 ZINC000061916713 177278072 /nfs/dbraw/zinc/27/80/72/177278072.db2.gz MPFHITQMUKYMGP-QMMMGPOBSA-N 0 0 208.265 0.674 10 0 BCAERN C[C@@H]1CNC[C@H](C)[N@H+]1C(C)(C)C(=O)[O-] ZINC000077004114 177285326 /nfs/dbraw/zinc/28/53/26/177285326.db2.gz CNJMVOKMUZECHT-OCAPTIKFSA-N 0 0 200.282 0.532 10 0 BCAERN C[C@H]1COCCN1C(=O)NCC1(C)COC1 ZINC000112723946 177290027 /nfs/dbraw/zinc/29/00/27/177290027.db2.gz HIWWBYLTQLQQNG-VIFPVBQESA-N 0 0 228.292 0.453 10 0 BCAERN C[C@H]1COCCOCCOCCOCCO1 ZINC000034065274 177293606 /nfs/dbraw/zinc/29/36/06/177293606.db2.gz SAKBPRPEERBQLX-NSHDSACASA-N 0 0 234.292 0.472 10 0 BCAERN C[C@@H]1COC[C@H](C)C1S(=O)(=O)N(C)C ZINC000095091010 177297342 /nfs/dbraw/zinc/29/73/42/177297342.db2.gz UJCWMROFSSCRIG-JVHMLUBASA-N 0 0 221.322 0.549 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCn1cccn1 ZINC000077369957 177298197 /nfs/dbraw/zinc/29/81/97/177298197.db2.gz KLEJVXRSONBWIS-PHIMTYICSA-N 0 0 209.293 0.992 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)Cn1cccn1 ZINC000130889309 177298941 /nfs/dbraw/zinc/29/89/41/177298941.db2.gz OJVIZMJGFVAGJC-UWVGGRQHSA-N 0 0 223.276 0.519 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cn[nH]c1 ZINC000155134196 177299092 /nfs/dbraw/zinc/29/90/92/177299092.db2.gz NZXXODYSTUDCSU-YUMQZZPRSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@@H]1CN(C(=O)Cn2cc(N)cn2)[C@@H](C)CO1 ZINC000035782296 177301067 /nfs/dbraw/zinc/30/10/67/177301067.db2.gz UJAWKXSAQCYLGX-DTWKUNHWSA-N 0 0 238.291 0.101 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)[C@@H](C)CO1 ZINC000036863247 177301282 /nfs/dbraw/zinc/30/12/82/177301282.db2.gz GMGWWSTVIVZSFE-JGVFFNPUSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)[C@@H](C)CO1 ZINC000055185529 177301931 /nfs/dbraw/zinc/30/19/31/177301931.db2.gz MXZJRRXXBLGLTD-NKWVEPMBSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H]1CSC(N[C@@H]2CCCNC2=O)=N1 ZINC000050396875 177302908 /nfs/dbraw/zinc/30/29/08/177302908.db2.gz WHGZVMMPEYBBMC-NKWVEPMBSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@H]1CSC(NCC(=O)NC2CC2)=N1 ZINC000036782641 177303222 /nfs/dbraw/zinc/30/32/22/177303222.db2.gz MJMFMMBBJLYDAT-LURJTMIESA-N 0 0 213.306 0.346 10 0 BCAERN C[C@H]1C[C@@H](C(=O)NCC(N)=O)c2ccccc2N1 ZINC000019430993 177308880 /nfs/dbraw/zinc/30/88/80/177308880.db2.gz HMHJNAAUAWPXFR-WCBMZHEXSA-N 0 0 247.298 0.576 10 0 BCAERN C[C@H]1C[C@@H]1C(=O)N1CC[NH+](CCC(=O)[O-])CC1 ZINC000035687016 177340677 /nfs/dbraw/zinc/34/06/77/177340677.db2.gz WLIMYKUYTUAJAG-UWVGGRQHSA-N 0 0 240.303 0.261 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cc(N)cc(N)c1 ZINC000052268557 177348179 /nfs/dbraw/zinc/34/81/79/177348179.db2.gz BBKBZIOUDCGVPN-WKEGUHRASA-N 0 0 205.261 0.989 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)cc1 ZINC000075529595 177348848 /nfs/dbraw/zinc/34/88/48/177348848.db2.gz SGCPJXBXLDQQOK-XVKPBYJWSA-N 0 0 218.256 0.924 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cc(N)cc(S(N)(=O)=O)c1 ZINC000052274479 177350625 /nfs/dbraw/zinc/35/06/25/177350625.db2.gz PNFBTXLQMNWHKR-WKEGUHRASA-N 0 0 241.316 0.737 10 0 BCAERN C[C@H]1C[C@H]1C(=O)NCCC(=O)Nc1cn[nH]c1 ZINC000030870095 177376636 /nfs/dbraw/zinc/37/66/36/177376636.db2.gz OARVIIVHZIVGIT-IONNQARKSA-N 0 0 236.275 0.511 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)C(=O)Nc1ccc(F)cn1 ZINC000193183185 177383017 /nfs/dbraw/zinc/38/30/17/177383017.db2.gz VUUCGCMRFCLVFU-POYBYMJQSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccc(N)nc1 ZINC000052302667 177386339 /nfs/dbraw/zinc/38/63/39/177386339.db2.gz HKTIYBPMAXQGTR-POYBYMJQSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1Cc2ccccc2N1CC(=O)NCCO ZINC000035649669 177390885 /nfs/dbraw/zinc/39/08/85/177390885.db2.gz XPOCIVAAOHKMEQ-JTQLQIEISA-N 0 0 234.299 0.546 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc[nH]c1=O ZINC000282229819 177394262 /nfs/dbraw/zinc/39/42/62/177394262.db2.gz QYFZHRWCDGWNQZ-VXNVDRBHSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccco1 ZINC000282086592 177394427 /nfs/dbraw/zinc/39/44/27/177394427.db2.gz LTQZWGGQZSHDCW-HTQZYQBOSA-N 0 0 222.244 0.677 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCCn1ccnc1 ZINC000188655041 177397784 /nfs/dbraw/zinc/39/77/84/177397784.db2.gz KDDPKLZHEIBZQZ-GHMZBOCLSA-N 0 0 237.303 0.814 10 0 BCAERN C[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@H]1O ZINC000003872285 177409553 /nfs/dbraw/zinc/40/95/53/177409553.db2.gz FFHPXOJTVQDVMO-FSDSQADBSA-N 0 0 235.247 0.077 10 0 BCAERN C[C@](NCC(F)(F)F)(C(N)=O)c1ccncc1 ZINC000037972867 177445683 /nfs/dbraw/zinc/44/56/83/177445683.db2.gz NOMZIFUPZSGVPB-SECBINFHSA-N 0 0 247.220 0.934 10 0 BCAERN Cc1n[nH]c(C(=O)Nc2ccc(=O)n(C)c2)c1N ZINC000050305807 177537501 /nfs/dbraw/zinc/53/75/01/177537501.db2.gz SIWXFKNWUVCUDS-UHFFFAOYSA-N 0 0 247.258 0.251 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084226065 177545905 /nfs/dbraw/zinc/54/59/05/177545905.db2.gz DSTGUGRRMVYXMQ-WPRPVWTQSA-N 0 0 223.276 0.609 10 0 BCAERN Cc1c(C(=O)N2CC(=O)CC2(C)C)cnn1C ZINC000334883785 177561243 /nfs/dbraw/zinc/56/12/43/177561243.db2.gz WZRMMWXCPPCDSZ-UHFFFAOYSA-N 0 0 235.287 0.922 10 0 BCAERN Cc1c(N)cccc1C(=O)NCCCO ZINC000036962414 177611571 /nfs/dbraw/zinc/61/15/71/177611571.db2.gz OBUMYQTVYNLCKK-UHFFFAOYSA-N 0 0 208.261 0.689 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)[C@@H]2CCCO2)C1 ZINC000401556254 226359460 /nfs/dbraw/zinc/35/94/60/226359460.db2.gz VWDATIACDNFLGQ-AEJSXWLSSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1C[C@@H](O)CN(c2ncc(F)cn2)C1 ZINC000401752690 226362162 /nfs/dbraw/zinc/36/21/62/226362162.db2.gz QYYNMKYTYFMROS-IONNQARKSA-N 0 0 211.240 0.823 10 0 BCAERN CC(=O)CCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000203584014 487656605 /nfs/dbraw/zinc/65/66/05/487656605.db2.gz NTEPBWKPDMPLHT-ZJUUUORDSA-N 0 0 213.277 0.775 10 0 BCAERN CC(=O)CCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000203584028 487656692 /nfs/dbraw/zinc/65/66/92/487656692.db2.gz NTEPBWKPDMPLHT-VHSXEESVSA-N 0 0 213.277 0.775 10 0 BCAERN CC(C)[C@H](NC(=O)Cc1ccccc1N)C(N)=O ZINC000228503505 487667178 /nfs/dbraw/zinc/66/71/78/487667178.db2.gz QFQASCGPTHFCTK-LBPRGKRZSA-N 0 0 249.314 0.437 10 0 BCAERN C[C@@H]1CN(C(=O)c2cnc(N)cn2)C[C@@H](C)O1 ZINC000228566429 487675816 /nfs/dbraw/zinc/67/58/16/487675816.db2.gz OKQNSHHQGGRCGP-HTQZYQBOSA-N 0 0 236.275 0.308 10 0 BCAERN COc1ccnc(N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000393087910 262814203 /nfs/dbraw/zinc/81/42/03/262814203.db2.gz KHBGSIDWEKGNRI-JGVFFNPUSA-N 0 0 236.275 0.564 10 0 BCAERN CCn1c(C)nnc1CN[C@H](C)COC ZINC000309036896 487699127 /nfs/dbraw/zinc/69/91/27/487699127.db2.gz IQKSIWKNONECAD-MRVPVSSYSA-N 0 0 212.297 0.731 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1cccnn1 ZINC000528843609 262977225 /nfs/dbraw/zinc/97/72/25/262977225.db2.gz YGKROTLLTPCQGL-NXEZZACHSA-N 0 0 235.287 0.758 10 0 BCAERN CC(=O)[C@@H]1CCCCN1S(=O)(=O)N(C)C ZINC000082645267 487704727 /nfs/dbraw/zinc/70/47/27/487704727.db2.gz CZBFSAIOFBASFL-VIFPVBQESA-N 0 0 234.321 0.236 10 0 BCAERN CN(C)S(=O)(=O)NC(C)(C)C(C)(F)F ZINC000406888113 487706805 /nfs/dbraw/zinc/70/68/05/487706805.db2.gz QTVJVSUPCPICAG-UHFFFAOYSA-N 0 0 230.280 0.816 10 0 BCAERN CCC[C@@H]([NH2+]C[C@H](COC)OC)C(=O)[O-] ZINC000233293423 487707953 /nfs/dbraw/zinc/70/79/53/487707953.db2.gz ITLISRLVAFNGMJ-RKDXNWHRSA-N 0 0 219.281 0.491 10 0 BCAERN Cc1ncccc1CN1CCOC[C@@H]1CO ZINC000309273771 487708150 /nfs/dbraw/zinc/70/81/50/487708150.db2.gz SKKIUAGQFZKOTL-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CC1(C)C[C@H]1CNC(=O)[C@@H]1COCCN1 ZINC000226350835 487716506 /nfs/dbraw/zinc/71/65/06/487716506.db2.gz RXUMDMDPVWCZDA-IUCAKERBSA-N 0 0 212.293 0.137 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250393607 487730240 /nfs/dbraw/zinc/73/02/40/487730240.db2.gz PZRJGBTUCASELN-VLEAKVRGSA-N 0 0 236.315 0.770 10 0 BCAERN C[C@@H](Cc1ccccn1)NC(=O)[C@@H]1COCCN1 ZINC000655498715 487736444 /nfs/dbraw/zinc/73/64/44/487736444.db2.gz FMVYTAPYGWHFRF-JQWIXIFHSA-N 0 0 249.314 0.117 10 0 BCAERN NC(=O)[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250860005 487742427 /nfs/dbraw/zinc/74/24/27/487742427.db2.gz QBNCZSGWDQXVNV-LMLFDSFASA-N 0 0 236.315 0.899 10 0 BCAERN CN(C)[C@@H]1CC[N@@H+]([C@@H](C(=O)[O-])C2CC2)C1 ZINC000226491069 487754245 /nfs/dbraw/zinc/75/42/45/487754245.db2.gz WUZBKWKFSJPMMF-NXEZZACHSA-N 0 0 212.293 0.486 10 0 BCAERN Cc1cc(CNC(=O)[C@@H]2CC[C@H](C)O2)[nH]n1 ZINC000675638020 487757555 /nfs/dbraw/zinc/75/75/55/487757555.db2.gz RJHRJQKXTMGFII-WPRPVWTQSA-N 0 0 223.276 0.902 10 0 BCAERN c1coc(-c2noc([C@H]3COCCN3)n2)c1 ZINC000083019127 487787701 /nfs/dbraw/zinc/78/77/01/487787701.db2.gz XEAVJTKZDCQTRD-SSDOTTSWSA-N 0 0 221.216 0.991 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000385512953 487788128 /nfs/dbraw/zinc/78/81/28/487788128.db2.gz HBNCGZRWMGVSSL-HHHUOAJASA-N 0 0 239.315 0.546 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CSCN1 ZINC000252392715 487823011 /nfs/dbraw/zinc/82/30/11/487823011.db2.gz WMLPWKZZPAYUTD-IWSPIJDZSA-N 0 0 230.333 0.069 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCC[C@@H]1C[NH3+] ZINC000089460959 487823703 /nfs/dbraw/zinc/82/37/03/487823703.db2.gz KTKVRIFOZKGTMW-OPRDCNLKSA-N 0 0 242.319 0.683 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@H]1C[NH3+] ZINC000089460955 487823717 /nfs/dbraw/zinc/82/37/17/487823717.db2.gz UWTCYDDGOXLRMR-UWVGGRQHSA-N 0 0 242.319 0.685 10 0 BCAERN C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252476316 487824791 /nfs/dbraw/zinc/82/47/91/487824791.db2.gz UYFPYOZWAWNCIE-DOLQZWNJSA-N 0 0 222.288 0.379 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCN1C ZINC000252577152 487827187 /nfs/dbraw/zinc/82/71/87/487827187.db2.gz IVKJVVZPVXXTAQ-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN CCC[C@@H]([NH2+]C[C@@H](COC)OC)C(=O)[O-] ZINC000233293153 487841275 /nfs/dbraw/zinc/84/12/75/487841275.db2.gz ITLISRLVAFNGMJ-DTWKUNHWSA-N 0 0 219.281 0.491 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(C)C[C@H](O)C1CC1 ZINC000164957890 487911173 /nfs/dbraw/zinc/91/11/73/487911173.db2.gz CJXGAVWJFJNNIW-MIMYLULJSA-N 0 0 227.304 0.641 10 0 BCAERN CC1(C)CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000083873599 487955183 /nfs/dbraw/zinc/95/51/83/487955183.db2.gz LIFUXJQBVRVOCL-JTQLQIEISA-N 0 0 226.320 0.623 10 0 BCAERN Cc1ccc(C(=O)NCC2CC(O)C2)cn1 ZINC000084447303 322835513 /nfs/dbraw/zinc/83/55/13/322835513.db2.gz OZKIZISHAYDRFP-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN OC[C@@H]1CN(c2ncnc3c2CCC3)CCO1 ZINC000094267303 322977339 /nfs/dbraw/zinc/97/73/39/322977339.db2.gz COVJHZIFSUSYSK-VIFPVBQESA-N 0 0 235.287 0.163 10 0 BCAERN O=C(NCC1CC(O)C1)c1cncc(F)c1 ZINC000160142053 323061375 /nfs/dbraw/zinc/06/13/75/323061375.db2.gz RFMJXJMQWIFWGP-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1CN2CCN1CC2 ZINC000394754419 323107630 /nfs/dbraw/zinc/10/76/30/323107630.db2.gz PRGZXKOALZDRBW-SNVBAGLBSA-N 0 0 227.308 0.121 10 0 BCAERN CC(=O)c1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110342140 323116603 /nfs/dbraw/zinc/11/66/03/323116603.db2.gz KVZUMGVYBCNKFK-JTQLQIEISA-N 0 0 246.266 0.964 10 0 BCAERN O=C(NCCc1cccs1)[C@@H]1CNC(=O)C1 ZINC000110345806 323116744 /nfs/dbraw/zinc/11/67/44/323116744.db2.gz NUMDBASSSUPBMA-QMMMGPOBSA-N 0 0 238.312 0.543 10 0 BCAERN CN(Cc1ccco1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110344920 323116768 /nfs/dbraw/zinc/11/67/68/323116768.db2.gz RREJIZKMCNMABW-QMMMGPOBSA-N 0 0 222.244 0.374 10 0 BCAERN O=C(NCc1cccs1)[C@@H]1CNC(=O)C1 ZINC000110343757 323116780 /nfs/dbraw/zinc/11/67/80/323116780.db2.gz QMHKMPYBHVVJBX-ZETCQYMHSA-N 0 0 224.285 0.500 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCOc2ccccc21 ZINC000110351735 323116886 /nfs/dbraw/zinc/11/68/86/323116886.db2.gz JXXGSSLQMCVPRZ-VIFPVBQESA-N 0 0 246.266 0.548 10 0 BCAERN COCc1cccc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110351433 323116943 /nfs/dbraw/zinc/11/69/43/323116943.db2.gz OCQBQJJRDGDSAL-SNVBAGLBSA-N 0 0 248.282 0.908 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCc2ccccc2C1 ZINC000110357246 323116974 /nfs/dbraw/zinc/11/69/74/323116974.db2.gz QUWBGTQNPSOOMQ-GFCCVEGCSA-N 0 0 244.294 0.707 10 0 BCAERN CC(C)OCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110357539 323117158 /nfs/dbraw/zinc/11/71/58/323117158.db2.gz YIFDXDLUXVMQKO-VIFPVBQESA-N 0 0 228.292 0.054 10 0 BCAERN CC[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110359868 323117185 /nfs/dbraw/zinc/11/71/85/323117185.db2.gz GRGBVHSVQSMPHP-NXEZZACHSA-N 0 0 224.304 0.771 10 0 BCAERN Cc1ccc(CCNC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000111034083 323155660 /nfs/dbraw/zinc/15/56/60/323155660.db2.gz XOKXZFOBHPBMDV-LLVKDONJSA-N 0 0 247.298 0.185 10 0 BCAERN Cc1cccc(CCNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000111208048 323156556 /nfs/dbraw/zinc/15/65/56/323156556.db2.gz OOGRMHLNEBWPMH-GFCCVEGCSA-N 0 0 246.310 0.790 10 0 BCAERN COC[C@H](NC(=O)[C@@H](C)COC)C1CC1 ZINC000152270854 323158344 /nfs/dbraw/zinc/15/83/44/323158344.db2.gz TWLXJAILRUDVNA-WPRPVWTQSA-N 0 0 215.293 0.810 10 0 BCAERN CN(C[C@H]1CCC[C@@H]1O)C(=O)[C@H]1CCCO1 ZINC000535199595 323168392 /nfs/dbraw/zinc/16/83/92/323168392.db2.gz CWOROTKJPFBLPA-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@@H](O)C(C)(C)C ZINC000324350538 323228871 /nfs/dbraw/zinc/22/88/71/323228871.db2.gz OVPXCUNHTUXCBT-SECBINFHSA-N 0 0 225.292 0.855 10 0 BCAERN CNC(=O)CNC(=O)N[C@H](C)C(C)C ZINC000055071324 323890280 /nfs/dbraw/zinc/89/02/80/323890280.db2.gz DNUXLJDQGXLDMB-SSDOTTSWSA-N 0 0 201.270 0.076 10 0 BCAERN CCOC(=O)[C@H](CC(=O)C(F)F)C(C)=O ZINC000536953473 323961451 /nfs/dbraw/zinc/96/14/51/323961451.db2.gz IBRLOIJSXVXVMV-ZCFIWIBFSA-N 0 0 222.187 0.979 10 0 BCAERN CCOC(=O)[C@](COC)(ON)C(C)C ZINC000536960062 323973014 /nfs/dbraw/zinc/97/30/14/323973014.db2.gz NAPYZAZNKOOHQW-SECBINFHSA-N 0 0 205.254 0.481 10 0 BCAERN O=C(NC[C@H]1CCCS1)[C@H]1CNC(=O)C1 ZINC000122368068 324041960 /nfs/dbraw/zinc/04/19/60/324041960.db2.gz BBJKIVJNVIDCIS-HTQZYQBOSA-N 0 0 228.317 0.134 10 0 BCAERN O=C(c1ccco1)N1CC[C@H]2NC(=O)C[C@H]21 ZINC000253614849 324192099 /nfs/dbraw/zinc/19/20/99/324192099.db2.gz CREATZWXQHJHEE-HTQZYQBOSA-N 0 0 220.228 0.383 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cocc2C)C1 ZINC000529319350 324272936 /nfs/dbraw/zinc/27/29/36/324272936.db2.gz BFTZOLPGCVAINN-UWVGGRQHSA-N 0 0 239.271 0.810 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000529989884 324448642 /nfs/dbraw/zinc/44/86/42/324448642.db2.gz ZMMDWAHBBPIWNM-RKYHVTRTSA-N 0 0 240.303 0.051 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)[C@H]1CCSC1 ZINC000123846724 324604249 /nfs/dbraw/zinc/60/42/49/324604249.db2.gz TZVSKQNMZCNYPJ-YUMQZZPRSA-N 0 0 228.317 0.086 10 0 BCAERN COC[C@H](C)C(=O)NC1(C)CCOCC1 ZINC000130063322 325008413 /nfs/dbraw/zinc/00/84/13/325008413.db2.gz VRZWSIUFJISHHL-VIFPVBQESA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2(C)COC2)O1 ZINC000130512765 325060624 /nfs/dbraw/zinc/06/06/24/325060624.db2.gz GDRATAHWKLEION-RKDXNWHRSA-N 0 0 213.277 0.707 10 0 BCAERN CC1CC(C(=O)N[C@]2(CO)CCOC2)C1 ZINC000543598634 325096771 /nfs/dbraw/zinc/09/67/71/325096771.db2.gz BNCBXSGKYRYKTM-AMUVOQDHSA-N 0 0 213.277 0.300 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@](C)(O)C2)O1 ZINC000245962714 325535809 /nfs/dbraw/zinc/53/58/09/325535809.db2.gz DBKJOSDATTUSJD-YWVKMMECSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@](C)(O)C2)O1 ZINC000246052658 325539208 /nfs/dbraw/zinc/53/92/08/325539208.db2.gz XLPNERTXLDCBJS-SCVCMEIPSA-N 0 0 227.304 0.927 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@H](C)[C@H](C)OC ZINC000248870355 325625302 /nfs/dbraw/zinc/62/53/02/325625302.db2.gz UUPVIDIEXVJKPM-RBXMUDONSA-N 0 0 229.276 0.335 10 0 BCAERN OC1CC(CNc2nnnn2-c2ccccc2)C1 ZINC000091524217 325687211 /nfs/dbraw/zinc/68/72/11/325687211.db2.gz ZGAFOPFZHBYNEQ-UHFFFAOYSA-N 0 0 245.286 0.845 10 0 BCAERN Cn1cc(COc2cccc(CO)c2)nn1 ZINC000092022960 325695992 /nfs/dbraw/zinc/69/59/92/325695992.db2.gz RVFDJDMVPUWLJH-UHFFFAOYSA-N 0 0 219.244 0.886 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1O ZINC000253352051 325719071 /nfs/dbraw/zinc/71/90/71/325719071.db2.gz NHZQJIGZAWZHHU-UKKRHICBSA-N 0 0 227.304 0.831 10 0 BCAERN CNC(=O)CCCN(C)C(=O)[C@H](C)COC ZINC000154210054 326135513 /nfs/dbraw/zinc/13/55/13/326135513.db2.gz ABARUZMNWRFQIT-SECBINFHSA-N 0 0 230.308 0.254 10 0 BCAERN CCC[C@@H](C(=O)NCCC[S@](C)=O)N(C)C ZINC000154715518 326161531 /nfs/dbraw/zinc/16/15/31/326161531.db2.gz XTGLCQDTYGQQII-MGPLVRAMSA-N 0 0 248.392 0.602 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)OC(C)C)CCO1 ZINC000157041598 326253978 /nfs/dbraw/zinc/25/39/78/326253978.db2.gz LPEDISDKTHOYCY-QMMMGPOBSA-N 0 0 231.248 0.405 10 0 BCAERN COc1c(N)ncnc1N1C[C@@H](C)O[C@H](C)C1 ZINC000134807928 487999784 /nfs/dbraw/zinc/99/97/84/487999784.db2.gz KBTJJNCSCXXRSR-HTQZYQBOSA-N 0 0 238.291 0.681 10 0 BCAERN CN(CCCC(=O)c1ccc(=O)[nH]c1)N=O ZINC000065743400 488014343 /nfs/dbraw/zinc/01/43/43/488014343.db2.gz NIBWRJVURQTOPI-UHFFFAOYSA-N 0 0 223.232 0.951 10 0 in-vitro BCAERN OC[C@H]1COCCN1Cc1ccccn1 ZINC000159263839 488016517 /nfs/dbraw/zinc/01/65/17/488016517.db2.gz UADSYLGUMZJMJT-NSHDSACASA-N 0 0 208.261 0.275 10 0 BCAERN Cc1cc(CN2CCOC[C@@H]2CO)no1 ZINC000159258511 488016665 /nfs/dbraw/zinc/01/66/65/488016665.db2.gz AEAZZUJGDKSAST-JTQLQIEISA-N 0 0 212.249 0.176 10 0 BCAERN CCCCC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774523 488021887 /nfs/dbraw/zinc/02/18/87/488021887.db2.gz JYTVVHCTFDOGBD-LLVKDONJSA-N 0 0 228.336 0.966 10 0 BCAERN CCC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774506 488021962 /nfs/dbraw/zinc/02/19/62/488021962.db2.gz CCZQDXPYEAXNSB-VIFPVBQESA-N 0 0 200.282 0.185 10 0 BCAERN CC(=O)N[C@@H](C(=O)NCC1CC(O)C1)C(C)C ZINC000091415554 488049747 /nfs/dbraw/zinc/04/97/47/488049747.db2.gz JCFZVGPUBNLGCH-VQXHTEKXSA-N 0 0 242.319 0.034 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCC[C@@H](O)C2)c1 ZINC000677518089 488062843 /nfs/dbraw/zinc/06/28/43/488062843.db2.gz QASYKKCUJGABPT-RKDXNWHRSA-N 0 0 223.276 0.453 10 0 BCAERN O[C@@H]1CCC[C@H](CN2CCn3cnnc3C2)C1 ZINC000310161705 488070499 /nfs/dbraw/zinc/07/04/99/488070499.db2.gz RIEWZLPGYHWNON-WDEREUQCSA-N 0 0 236.319 0.645 10 0 BCAERN Nc1ccc(CC(=O)NCC[C@H]2CCCO2)nc1 ZINC000229610803 488102142 /nfs/dbraw/zinc/10/21/42/488102142.db2.gz MAGWKDDDGCKIJJ-GFCCVEGCSA-N 0 0 249.314 0.892 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000136415427 488102406 /nfs/dbraw/zinc/10/24/06/488102406.db2.gz XLRUOUJJPADHLB-UWVGGRQHSA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000136415380 488102578 /nfs/dbraw/zinc/10/25/78/488102578.db2.gz XLRUOUJJPADHLB-VHSXEESVSA-N 0 0 242.319 0.826 10 0 BCAERN CC[C@]1(NCc2nnnn2C(C)C)CCOC1 ZINC000683041747 488103385 /nfs/dbraw/zinc/10/33/85/488103385.db2.gz CSIJKRAYQJFZMS-NSHDSACASA-N 0 0 239.323 0.913 10 0 BCAERN CC(C)c1nc(CN2CCOC[C@@H]2CO)no1 ZINC000168863188 487547673 /nfs/dbraw/zinc/54/76/73/487547673.db2.gz BFPZXFQTQISALA-VIFPVBQESA-N 0 0 241.291 0.386 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000300908570 487549236 /nfs/dbraw/zinc/54/92/36/487549236.db2.gz RJMSPDMWVHHWFA-MWLCHTKSSA-N 0 0 215.293 0.942 10 0 BCAERN CCC[C@@H](C)NC(=O)N1CCO[C@H](CO)C1 ZINC000674291512 487551587 /nfs/dbraw/zinc/55/15/87/487551587.db2.gz ZFTQNCFVUDRFGF-ZJUUUORDSA-N 0 0 230.308 0.578 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cnc[nH]1 ZINC000673903118 487473461 /nfs/dbraw/zinc/47/34/61/487473461.db2.gz ADLIWBGKNSAHSO-HTQZYQBOSA-N 0 0 209.249 0.443 10 0 BCAERN Cn1nccc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000673903746 487473513 /nfs/dbraw/zinc/47/35/13/487473513.db2.gz AJBYDHFCWJFEFB-BDAKNGLRSA-N 0 0 223.276 0.453 10 0 BCAERN CCOCCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000673905577 487474738 /nfs/dbraw/zinc/47/47/38/487474738.db2.gz GDDMBANLZJDGSP-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN COCCc1noc(CN[C@H](C)COC)n1 ZINC000381464656 487476357 /nfs/dbraw/zinc/47/63/57/487476357.db2.gz MFOBYRPTOZGFTG-MRVPVSSYSA-N 0 0 229.280 0.383 10 0 BCAERN O=C(CCn1ccnn1)N[C@@H]1CCC[C@H](O)C1 ZINC000673906576 487475696 /nfs/dbraw/zinc/47/56/96/487475696.db2.gz RIUASARFJBVBTB-ZJUUUORDSA-N 0 0 238.291 0.088 10 0 BCAERN O=C(CCn1ccnc1)N[C@H]1CCC[C@H](O)C1 ZINC000673908791 487476853 /nfs/dbraw/zinc/47/68/53/487476853.db2.gz QRXTXXXOTWIYPL-QWRGUYRKSA-N 0 0 237.303 0.693 10 0 BCAERN COCCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000673908021 487476937 /nfs/dbraw/zinc/47/69/37/487476937.db2.gz WJTMWECMADELAF-RKDXNWHRSA-N 0 0 201.266 0.443 10 0 BCAERN CC(C)(CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000300708882 487525172 /nfs/dbraw/zinc/52/51/72/487525172.db2.gz KVRIRMGFGWISJH-AYMMMOKOSA-N 0 0 224.304 0.660 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H](COC)OC)C(=O)[O-] ZINC000233356143 487712088 /nfs/dbraw/zinc/71/20/88/487712088.db2.gz ITLISRLVAFNGMJ-IUCAKERBSA-N 0 0 219.281 0.491 10 0 BCAERN c1nc2c(c(NC[C@@H]3C[NH2+]CCO3)n1)CCCC2 ZINC000134271799 487976752 /nfs/dbraw/zinc/97/67/52/487976752.db2.gz MJHGVXPNGMNNLN-JTQLQIEISA-N 0 0 248.330 0.756 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1ncnc2c1ncn2C ZINC000677883137 488146646 /nfs/dbraw/zinc/14/66/46/488146646.db2.gz RBRCVICOUIPWDX-SFYZADRCSA-N 0 0 233.275 0.953 10 0 BCAERN CCC([NH3+])(CC)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000390368293 488153769 /nfs/dbraw/zinc/15/37/69/488153769.db2.gz UWQBLNKVMLWMBC-HTQZYQBOSA-N 0 0 228.292 0.341 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)[C@@H]1CCCO1 ZINC000677920230 488157592 /nfs/dbraw/zinc/15/75/92/488157592.db2.gz CLYZSHWXCDZEPA-GUBZILKMSA-N 0 0 213.277 0.585 10 0 BCAERN O=C([C@H]1COCCN1)N1CCC2(CCC2)CC1 ZINC000308688746 488214767 /nfs/dbraw/zinc/21/47/67/488214767.db2.gz CEASPXJOXBUXKQ-LLVKDONJSA-N 0 0 238.331 0.768 10 0 BCAERN Cc1n[nH]cc1CN(C)C[C@H]1CN(C)CCO1 ZINC000678258359 488227653 /nfs/dbraw/zinc/22/76/53/488227653.db2.gz YAPARUZWEGSKFT-GFCCVEGCSA-N 0 0 238.335 0.481 10 0 BCAERN CC(C)NS(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000679281958 488329089 /nfs/dbraw/zinc/32/90/89/488329089.db2.gz HECGWFKCDSYQCV-DTWKUNHWSA-N 0 0 236.337 0.122 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1cccnc1 ZINC000110358042 490105083 /nfs/dbraw/zinc/10/50/83/490105083.db2.gz CUPTUXQJOYAKAN-WPRPVWTQSA-N 0 0 233.271 0.395 10 0 BCAERN CCN(C[C@H]1CCCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361696 490105125 /nfs/dbraw/zinc/10/51/25/490105125.db2.gz BNXQGVIMQVNYIB-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CCN(C[C@H]1CCCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361686 490105559 /nfs/dbraw/zinc/10/55/59/490105559.db2.gz BNXQGVIMQVNYIB-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN O=C(N[C@H]1CCCc2occc21)[C@@H]1CNC(=O)C1 ZINC000110359539 490105577 /nfs/dbraw/zinc/10/55/77/490105577.db2.gz LFTUFCVNOBQQFP-WPRPVWTQSA-N 0 0 248.282 0.909 10 0 BCAERN Cn1c(=O)cc(N)n(-c2cccc(F)c2)c1=O ZINC000584639498 490181636 /nfs/dbraw/zinc/18/16/36/490181636.db2.gz QYXKHJOAIVRMQF-UHFFFAOYSA-N 0 0 235.218 0.258 10 0 BCAERN CS(=O)(=O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250961463 490254640 /nfs/dbraw/zinc/25/46/40/490254640.db2.gz VVVSYSMCPNYDSM-ILWJIGKKSA-N 0 0 245.344 0.583 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N1CCOCC1 ZINC000126526433 490502321 /nfs/dbraw/zinc/50/23/21/490502321.db2.gz POXYDIYSGBQGDY-DTWKUNHWSA-N 0 0 214.265 0.206 10 0 BCAERN Cc1nnsc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000077102906 490584482 /nfs/dbraw/zinc/58/44/82/490584482.db2.gz JGBSMYONVUVKHM-YUMQZZPRSA-N 0 0 241.316 0.880 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)C[C@H]([NH3+])C(C)C ZINC000129015664 490596035 /nfs/dbraw/zinc/59/60/35/490596035.db2.gz NCKKWHMNYOLIEW-IUCAKERBSA-N 0 0 230.308 0.681 10 0 BCAERN c1nc2n(n1)CCC[C@H]2NC1CSC1 ZINC000306621624 490644205 /nfs/dbraw/zinc/64/42/05/490644205.db2.gz ZMBRDHUJEWPYPU-MRVPVSSYSA-N 0 0 210.306 0.818 10 0 BCAERN C[C@@H](NC(=O)C1CC(=O)C1)[C@@H]1CCCO1 ZINC000136402909 491056597 /nfs/dbraw/zinc/05/65/97/491056597.db2.gz VONXZSVWLQIUIQ-XCBNKYQSSA-N 0 0 211.261 0.649 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1nnc[nH]1 ZINC000087442764 491088453 /nfs/dbraw/zinc/08/84/53/491088453.db2.gz ISTYWMSZSZWPRX-ZETCQYMHSA-N 0 0 210.237 0.104 10 0 BCAERN COC[C@@H](C)C(=O)Nc1nc2ccccn2n1 ZINC000132822633 491105106 /nfs/dbraw/zinc/10/51/06/491105106.db2.gz ZJCROGKKJAURFL-MRVPVSSYSA-N 0 0 234.259 0.950 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cc[nH]c(=O)c1 ZINC000230177878 491127948 /nfs/dbraw/zinc/12/79/48/491127948.db2.gz VFPLYIGGNFVZEL-UWVGGRQHSA-N 0 0 236.271 0.408 10 0 BCAERN OC[C@H]1CN(c2ncnc3c2CCCC3)CCO1 ZINC000130487872 491128200 /nfs/dbraw/zinc/12/82/00/491128200.db2.gz BBATYKLKPNYGFZ-SNVBAGLBSA-N 0 0 249.314 0.553 10 0 BCAERN COC[C@H](C)C(=O)Nc1nc2ccccn2n1 ZINC000132822415 491139592 /nfs/dbraw/zinc/13/95/92/491139592.db2.gz ZJCROGKKJAURFL-QMMMGPOBSA-N 0 0 234.259 0.950 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1nccn2nnnc12 ZINC000309894576 491157923 /nfs/dbraw/zinc/15/79/23/491157923.db2.gz FIRYWLOLFBKUKK-NKWVEPMBSA-N 0 0 220.236 0.109 10 0 BCAERN O=C([O-])C[C@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000083334245 491161152 /nfs/dbraw/zinc/16/11/52/491161152.db2.gz ZXKMTLLOAKDXCD-LBPRGKRZSA-N 0 0 234.299 0.935 10 0 BCAERN C[NH2+]CCc1ncc(Br)c(=O)[n-]1 ZINC000757122697 582497594 /nfs/dbraw/zinc/49/75/94/582497594.db2.gz UHCSHPGWGUBCSM-UHFFFAOYSA-N 0 0 232.081 0.707 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1c1noc([C@H](N)CO)n1 ZINC000757122858 582497865 /nfs/dbraw/zinc/49/78/65/582497865.db2.gz YZVZOQRXBDZZHE-IWSPIJDZSA-N 0 0 240.307 0.829 10 0 BCAERN CC(C)(O)CNc1cnn(CCOCCO)c1 ZINC000757135673 582514968 /nfs/dbraw/zinc/51/49/68/582514968.db2.gz HKCAISLXXVQZNO-UHFFFAOYSA-N 0 0 243.307 0.075 10 0 BCAERN NC(=O)[C@H]1CCN1c1ncc(Cl)cc1N ZINC000757140134 582520775 /nfs/dbraw/zinc/52/07/75/582520775.db2.gz ASTOCMDGKCDKNF-SSDOTTSWSA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccccc1CO ZINC000757148002 582532186 /nfs/dbraw/zinc/53/21/86/582532186.db2.gz VJNVHNHZQFKJET-JTQLQIEISA-N 0 0 206.245 0.243 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCCC1(CCC1)O2 ZINC000757151799 582536194 /nfs/dbraw/zinc/53/61/94/582536194.db2.gz TWCBPMGDCQMUIU-SNVBAGLBSA-N 0 0 231.317 0.434 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccc(Cl)cc1N ZINC000757153545 582537173 /nfs/dbraw/zinc/53/71/73/582537173.db2.gz UHUVRXHSJWEZDX-VIFPVBQESA-N 0 0 225.679 0.986 10 0 BCAERN C[C@H](C1CCOCC1)n1nc(N)nc1N ZINC000757165747 582547174 /nfs/dbraw/zinc/54/71/74/582547174.db2.gz LMNMKCGZHFLYCX-ZCFIWIBFSA-N 0 0 211.269 0.430 10 0 BCAERN COC(=O)[C@H](CC(=O)C(F)F)C(=O)C1CC1 ZINC000725248655 582739705 /nfs/dbraw/zinc/73/97/05/582739705.db2.gz ZVZWCNIVSMOCGZ-ZCFIWIBFSA-N 0 0 234.198 0.979 10 0 BCAERN CC[C@H](CO)NC(=O)c1ccc(N)c(F)c1 ZINC000054405433 517816591 /nfs/dbraw/zinc/81/65/91/517816591.db2.gz SWOBWINOZVDAST-MRVPVSSYSA-N 0 0 226.251 0.909 10 0 BCAERN Cc1cc(=O)[nH]c(Cn2cc(N)cn2)n1 ZINC000700483520 582807909 /nfs/dbraw/zinc/80/79/09/582807909.db2.gz XCTBMJNILDLHNB-UHFFFAOYSA-N 0 0 205.221 0.318 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CCC(=O)C1 ZINC000034586568 520452747 /nfs/dbraw/zinc/45/27/47/520452747.db2.gz XBSAEVIOKMQREK-UHFFFAOYSA-N 0 0 228.244 0.852 10 0 BCAERN CCc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229013693 523965871 /nfs/dbraw/zinc/96/58/71/523965871.db2.gz AAIAEYCZIBCRQB-ZJUUUORDSA-N 0 0 244.254 0.830 10 0 BCAERN CCc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229013667 523966082 /nfs/dbraw/zinc/96/60/82/523966082.db2.gz AAIAEYCZIBCRQB-NXEZZACHSA-N 0 0 244.254 0.830 10 0 BCAERN COc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229014103 524448382 /nfs/dbraw/zinc/44/83/82/524448382.db2.gz YXDIGZIYLZXUGO-IUCAKERBSA-N 0 0 246.226 0.276 10 0 BCAERN CCOC(=O)c1nc(N)[nH]c1Br ZINC000260161862 582876335 /nfs/dbraw/zinc/87/63/35/582876335.db2.gz SFHYBOOPWVUOPA-UHFFFAOYSA-N 0 0 234.053 0.931 10 0 BCAERN CC(C)[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436766 582878718 /nfs/dbraw/zinc/87/87/18/582878718.db2.gz FPOKISIHNRKAIP-MRVPVSSYSA-N 0 0 231.683 0.988 10 0 BCAERN C[NH2+][C@](C)(CCCn1cccn1)C(=O)[O-] ZINC000045435055 582879190 /nfs/dbraw/zinc/87/91/90/582879190.db2.gz SQYSSAZFNPTZMO-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN C[C@](Cn1ccnc1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432429 582879500 /nfs/dbraw/zinc/87/95/00/582879500.db2.gz BRTMFSKIRLMJCF-SNVBAGLBSA-N 0 0 209.249 0.478 10 0 BCAERN CC[NH2+][C@@](C)(CCn1ccnc1)C(=O)[O-] ZINC000045432274 582879547 /nfs/dbraw/zinc/87/95/47/582879547.db2.gz MCEHENHOFUQEEG-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1cc(Cl)cn1 ZINC000045437065 582880143 /nfs/dbraw/zinc/88/01/43/582880143.db2.gz IELADVHYUAWENL-QMMMGPOBSA-N 0 0 217.656 0.427 10 0 BCAERN CCc1nccn1CC[C@@](C)([NH3+])C(=O)[O-] ZINC000045460398 582879806 /nfs/dbraw/zinc/87/98/06/582879806.db2.gz LJJDJDYOTFNUBB-SNVBAGLBSA-N 0 0 211.265 0.638 10 0 BCAERN CCc1nccn1CC[C@@](C)([NH3+])C(N)=O ZINC000045460670 582879820 /nfs/dbraw/zinc/87/98/20/582879820.db2.gz VBNDOLAFEAQAIK-SNVBAGLBSA-N 0 0 210.281 0.038 10 0 BCAERN CCOC(=O)c1noc(CCCO)n1 ZINC000260941982 582883052 /nfs/dbraw/zinc/88/30/52/582883052.db2.gz SPWSECNIFSYYKR-UHFFFAOYSA-N 0 0 200.194 0.171 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229013251 524988451 /nfs/dbraw/zinc/98/84/51/524988451.db2.gz ILDWHWCZGCAKEA-RKDXNWHRSA-N 0 0 230.227 0.576 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@H]2CC[C@H](C)C2)C1 ZINC000336037834 534843475 /nfs/dbraw/zinc/84/34/75/534843475.db2.gz MBWRTZHUCIFADC-WPRPVWTQSA-N 0 0 239.319 0.705 10 0 BCAERN Cc1ccc(-n2ccnc(NN)c2=O)c(F)c1 ZINC000252516230 525914497 /nfs/dbraw/zinc/91/44/97/525914497.db2.gz QPHLDYUEAIFABB-UHFFFAOYSA-N 0 0 234.234 0.966 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2COC[C@]2(CO)C1 ZINC000307618775 526427660 /nfs/dbraw/zinc/42/76/60/526427660.db2.gz UOQUBTKXKRNDDI-BXKDBHETSA-N 0 0 243.303 0.862 10 0 BCAERN CN1CCO[C@H](CNC(=O)C[C@@H]2C=CCC2)C1 ZINC000250422683 536444936 /nfs/dbraw/zinc/44/49/36/536444936.db2.gz DKMUOVWLDOVEFK-VXGBXAGGSA-N 0 0 238.331 0.790 10 0 BCAERN COC(=O)[C@@H](NCc1ccnc(C)n1)C1CC1 ZINC000227768973 536454522 /nfs/dbraw/zinc/45/45/22/536454522.db2.gz NBRIVGREESBZOK-NSHDSACASA-N 0 0 235.287 0.826 10 0 BCAERN CN(Cc1cc[nH]n1)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000263118070 536462730 /nfs/dbraw/zinc/46/27/30/536462730.db2.gz ASQBRKNBNLXPNU-QMMMGPOBSA-N 0 0 244.245 0.365 10 0 BCAERN COCCOCCN1[C@@H](C)COC[C@@H]1C ZINC000079443703 536503264 /nfs/dbraw/zinc/50/32/64/536503264.db2.gz JGCJDKYMUIESMB-QWRGUYRKSA-N 0 0 217.309 0.759 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1ccccc1F ZINC000229014410 527052617 /nfs/dbraw/zinc/05/26/17/527052617.db2.gz CINCRLWCLOFLMD-YUMQZZPRSA-N 0 0 234.190 0.407 10 0 BCAERN NC(=O)c1nc([C@H](N)c2ccccc2)no1 ZINC000095532834 527102557 /nfs/dbraw/zinc/10/25/57/527102557.db2.gz LVNFTMKZTRCFEX-SSDOTTSWSA-N 0 0 218.216 0.217 10 0 BCAERN NCc1nc([C@H](N)c2ccc(F)cc2F)no1 ZINC000095532974 527266482 /nfs/dbraw/zinc/26/64/82/527266482.db2.gz ZOADVSCGDJQKLS-SECBINFHSA-N 0 0 240.213 0.855 10 0 BCAERN NNc1nccn(-c2ccc(F)c(F)c2)c1=O ZINC000229014590 527288648 /nfs/dbraw/zinc/28/86/48/527288648.db2.gz GTKMLFTWZVRFHY-UHFFFAOYSA-N 0 0 238.197 0.796 10 0 BCAERN [NH3+][C@@H](c1nc(=O)o[n-]1)c1ccc(F)cc1 ZINC000095532879 527340499 /nfs/dbraw/zinc/34/04/99/527340499.db2.gz LGJIRZONHNQPID-SSDOTTSWSA-N 0 0 209.180 0.962 10 0 BCAERN CC1(C)O[C@@H]2CC[C@](O)(CCO)[C@@H]2O1 ZINC000498050832 527813877 /nfs/dbraw/zinc/81/38/77/527813877.db2.gz WLKCFWOAOSFUQY-MRTMQBJTSA-N 0 0 202.250 0.414 10 0 BCAERN CCCOCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401912639 528587240 /nfs/dbraw/zinc/58/72/40/528587240.db2.gz QZPKJOZZWBGYGK-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN CCOC(=O)NCC(=O)N1[C@H](C)COC[C@H]1C ZINC000172724656 529034016 /nfs/dbraw/zinc/03/40/16/529034016.db2.gz HKLFJJAWIFVHJE-RKDXNWHRSA-N 0 0 244.291 0.368 10 0 BCAERN CCS[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1F ZINC000307539693 529222178 /nfs/dbraw/zinc/22/21/78/529222178.db2.gz VBNOARYWRIEUHP-CBQIKETKSA-N 0 0 210.270 0.544 10 0 BCAERN CC1(C)[C@H](O)C[C@H]1NC(=O)N1CCOCC1 ZINC000168380573 535091280 /nfs/dbraw/zinc/09/12/80/535091280.db2.gz GHLOGTBVGGRTRN-RKDXNWHRSA-N 0 0 228.292 0.188 10 0 BCAERN CC(C)n1cncc1CN1CCO[C@H](CO)C1 ZINC000168589862 535103105 /nfs/dbraw/zinc/10/31/05/535103105.db2.gz PGQCEMSKEXCLSI-LBPRGKRZSA-N 0 0 239.319 0.657 10 0 BCAERN CCCNC(=O)[C@@H]1CCNCC1(F)F ZINC000261528265 535113532 /nfs/dbraw/zinc/11/35/32/535113532.db2.gz LFDRIKSDBSOPEB-ZETCQYMHSA-N 0 0 206.236 0.757 10 0 BCAERN CC(C)(O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187704397 535311972 /nfs/dbraw/zinc/31/19/72/535311972.db2.gz ZCEQOOHZLWHVKE-UHFFFAOYSA-N 0 0 248.282 0.682 10 0 BCAERN CC[C@@H](O)CN1CCCC[C@H]1C(=O)OC ZINC000252888310 535812715 /nfs/dbraw/zinc/81/27/15/535812715.db2.gz ADXXLJNLOPXNQK-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCO1 ZINC000261925673 535838595 /nfs/dbraw/zinc/83/85/95/535838595.db2.gz LBADVDRJXDCSER-MXWKQRLJSA-N 0 0 242.319 0.001 10 0 BCAERN CC[C@H](C)[C@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000180172876 535926418 /nfs/dbraw/zinc/92/64/18/535926418.db2.gz WCYBYDYDCCEWPA-LPEHRKFASA-N 0 0 242.319 0.381 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)[C@@H](C)COC ZINC000175595673 536373615 /nfs/dbraw/zinc/37/36/15/536373615.db2.gz QWHUZZZIKVSTEJ-BDAKNGLRSA-N 0 0 230.308 0.109 10 0 BCAERN COC(=O)[C@@H](C)N(C)CC1CC(O)C1 ZINC000084452173 536441535 /nfs/dbraw/zinc/44/15/35/536441535.db2.gz BEIXIGNJVYDOIO-AFPNSQJFSA-N 0 0 201.266 0.251 10 0 BCAERN COC(=O)[C@@H]1CCc2ccccc2N1N ZINC000039086945 536481982 /nfs/dbraw/zinc/48/19/82/536481982.db2.gz MDIBACMPUGXPGQ-JTQLQIEISA-N 0 0 206.245 0.855 10 0 BCAERN COCCCNC(=O)CN1CCS[C@@H](C)C1 ZINC000170901531 536567774 /nfs/dbraw/zinc/56/77/74/536567774.db2.gz CXBJFJCEUWEXMW-JTQLQIEISA-N 0 0 246.376 0.576 10 0 BCAERN COc1cc(C)nc(NC[C@@H](O)C(F)F)n1 ZINC000226572092 536703553 /nfs/dbraw/zinc/70/35/53/536703553.db2.gz BWRMKUAUAJOSNF-ZCFIWIBFSA-N 0 0 233.218 0.832 10 0 BCAERN NC(=O)[C@@H]1CCN(c2csc(C=O)c2)C1 ZINC000300351736 537825595 /nfs/dbraw/zinc/82/55/95/537825595.db2.gz DEKOKKUSIWRCBZ-SSDOTTSWSA-N 0 0 224.285 0.872 10 0 BCAERN C[NH2+][C@H](Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704257 537881528 /nfs/dbraw/zinc/88/15/28/537881528.db2.gz KBHZLGQQOWQTTF-SSDOTTSWSA-N 0 0 217.656 0.518 10 0 BCAERN CC[NH2+][C@@H](Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704292 537881870 /nfs/dbraw/zinc/88/18/70/537881870.db2.gz PBWDLTHLVXHBRH-QMMMGPOBSA-N 0 0 231.683 0.908 10 0 BCAERN CCn1nc(C2CC2)cc1S(N)(=O)=O ZINC000071007219 537886489 /nfs/dbraw/zinc/88/64/89/537886489.db2.gz JXYSEKNVOICOLQ-UHFFFAOYSA-N 0 0 215.278 0.428 10 0 BCAERN C[C@@]1(O)CCC[C@@H]1n1cc(S(C)(=O)=O)cn1 ZINC000725252998 538035025 /nfs/dbraw/zinc/03/50/25/538035025.db2.gz ZTSCZGFFONMEDX-VHSXEESVSA-N 0 0 244.316 0.763 10 0 BCAERN Cn1nccc1-c1c(N)nnn1Cc1ccon1 ZINC000725256941 538061460 /nfs/dbraw/zinc/06/14/60/538061460.db2.gz DLLZBHFTHPIYBH-UHFFFAOYSA-N 0 0 245.246 0.297 10 0 BCAERN CCc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257356 538064174 /nfs/dbraw/zinc/06/41/74/538064174.db2.gz LIEKDOZXRMWCRF-UHFFFAOYSA-N 0 0 220.232 0.791 10 0 BCAERN CO[C@H](C)C(=O)[C@H](C)C(=O)[C@H]1CCOC1 ZINC000725257291 538065429 /nfs/dbraw/zinc/06/54/29/538065429.db2.gz NPJIZJWJZCLBPI-YIZRAAEISA-N 0 0 214.261 0.832 10 0 BCAERN COCc1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725257298 538066386 /nfs/dbraw/zinc/06/63/86/538066386.db2.gz NWLJBGAPWVFGSY-MRVPVSSYSA-N 0 0 238.247 0.226 10 0 BCAERN Cn1cnc([C@@H]2NCCc3nc[nH]c32)c1 ZINC000400516402 566269919 /nfs/dbraw/zinc/26/99/19/566269919.db2.gz VXBQTWJQJYKHDT-JTQLQIEISA-N 0 0 203.249 0.378 10 0 BCAERN Nc1cccn(CC[C@H]2CCOC2)c1=O ZINC000400521498 566270026 /nfs/dbraw/zinc/27/00/26/566270026.db2.gz CXYGYPKXYHWQQV-VIFPVBQESA-N 0 0 208.261 0.857 10 0 BCAERN Cc1cc(N)nn1CCCC(=O)N(C)C ZINC000300844927 566271370 /nfs/dbraw/zinc/27/13/70/566271370.db2.gz FZTLOVREMMNYIS-UHFFFAOYSA-N 0 0 210.281 0.642 10 0 BCAERN Cc1nc(C)n(CCn2ccc(N)n2)n1 ZINC000070946107 566272814 /nfs/dbraw/zinc/27/28/14/566272814.db2.gz DXYOBEHGWQBCEX-UHFFFAOYSA-N 0 0 206.253 0.374 10 0 BCAERN Cc1cncc(CCn2cc(N)cn2)n1 ZINC000402595068 566273661 /nfs/dbraw/zinc/27/36/61/566273661.db2.gz NSIPKSALFSZXGX-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN Nc1ccc(=O)n(Cc2csnn2)c1 ZINC000306844444 566276978 /nfs/dbraw/zinc/27/69/78/566276978.db2.gz FAGIEMZROUVTFN-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN CNS(=O)(=O)Cc1ccc(F)cn1 ZINC000669375988 566422152 /nfs/dbraw/zinc/42/21/52/566422152.db2.gz AOGKLZFQIYKWGA-UHFFFAOYSA-N 0 0 204.226 0.270 10 0 BCAERN C[C@H]1CN(C(=O)OC2CC2)C[C@H](C)S1(=O)=O ZINC000669381393 566426925 /nfs/dbraw/zinc/42/69/25/566426925.db2.gz IECDIINRMYBLFE-YUMQZZPRSA-N 0 0 247.316 0.793 10 0 BCAERN COC(=O)CCCn1ccc(=O)c(N)c1 ZINC000133151303 566456263 /nfs/dbraw/zinc/45/62/63/566456263.db2.gz QAWLHQROCSTZOC-UHFFFAOYSA-N 0 0 210.233 0.384 10 0 BCAERN c1cncc([C@H]2CCNc3nnnn32)c1 ZINC000232480327 566490944 /nfs/dbraw/zinc/49/09/44/566490944.db2.gz WFAICONMZYZNMC-MRVPVSSYSA-N 0 0 202.221 0.473 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cnns1 ZINC000685952866 566487032 /nfs/dbraw/zinc/48/70/32/566487032.db2.gz DOYKVLZBGKYGLX-UHFFFAOYSA-N 0 0 211.206 0.110 10 0 BCAERN Cc1c(N)cnn1CCCCS(C)(=O)=O ZINC000707346500 582965182 /nfs/dbraw/zinc/96/51/82/582965182.db2.gz BJKJMWAAJVKOSX-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN Cc1cc(N)nn1CC[C@@H]1CCNC1=O ZINC000395898483 583071630 /nfs/dbraw/zinc/07/16/30/583071630.db2.gz PKTWRAUWGHYLRR-QMMMGPOBSA-N 0 0 208.265 0.130 10 0 BCAERN Cc1cn(CC[C@H]2CCNC2=O)nc1N ZINC000395899915 583071774 /nfs/dbraw/zinc/07/17/74/583071774.db2.gz JVYRCDSYBCCEGK-MRVPVSSYSA-N 0 0 208.265 0.130 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000002384939 574411831 /nfs/dbraw/zinc/41/18/31/574411831.db2.gz OCYROESYHWUPBP-YIZRAAEISA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000033798297 574414077 /nfs/dbraw/zinc/41/40/77/574414077.db2.gz PNVLWFYAPWAQMU-IWSPIJDZSA-N 0 0 230.308 0.585 10 0 endogenous,in-man BCAERN O=C(N[C@@H]1CCCNC1=O)OCC(F)(F)F ZINC000112019339 588780490 /nfs/dbraw/zinc/78/04/90/588780490.db2.gz LPXIEUOMFMCWQS-RXMQYKEDSA-N 0 0 240.181 0.554 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)C(F)(F)F)C1 ZINC000112021851 588780497 /nfs/dbraw/zinc/78/04/97/588780497.db2.gz ZWQQENFTLRCXNJ-SSDOTTSWSA-N 0 0 238.209 0.676 10 0 BCAERN COC[C@@H](C)C(=O)NCC[S@](=O)C(C)(C)C ZINC000112299074 588789465 /nfs/dbraw/zinc/78/94/65/588789465.db2.gz SOQXBWXLOSHPQO-JDNHERCYSA-N 0 0 249.376 0.932 10 0 BCAERN CC(=O)N[C@H]1CCCN(CN2CCCC2=O)C1 ZINC000113241087 588828085 /nfs/dbraw/zinc/82/80/85/588828085.db2.gz AXVGVEFLTSQLRZ-NSHDSACASA-N 0 0 239.319 0.167 10 0 BCAERN COC(=O)c1nnn2c1N[C@@H](C)C[C@@H]2C ZINC000234628064 582468421 /nfs/dbraw/zinc/46/84/21/582468421.db2.gz WVCFKDSSZYLLBI-WDSKDSINSA-N 0 0 210.237 0.830 10 0 BCAERN COC[C@@H](c1ccccc1)S(N)(=O)=O ZINC000234710828 582485735 /nfs/dbraw/zinc/48/57/35/582485735.db2.gz ZWSFHLXVIFCAGY-VIFPVBQESA-N 0 0 215.274 0.663 10 0 BCAERN CCOC(=O)c1cnc(C(N)=S)s1 ZINC000757120539 582496391 /nfs/dbraw/zinc/49/63/91/582496391.db2.gz BDMDCXQMCBYRIQ-UHFFFAOYSA-N 0 0 216.287 0.954 10 0 BCAERN CCc1nc([C@H](O)COC)sc1N ZINC000757124978 582500097 /nfs/dbraw/zinc/50/00/97/582500097.db2.gz DTKYQMXKOHYUKY-ZCFIWIBFSA-N 0 0 202.279 0.968 10 0 BCAERN CSCC[C@@H]1NC(=S)N(CCF)C1=O ZINC000757129086 582504417 /nfs/dbraw/zinc/50/44/17/582504417.db2.gz ILBZQLKEJAURHJ-LURJTMIESA-N 0 0 236.337 0.794 10 0 BCAERN c1ccc(C[C@H]2CCOC3(CNC3)N2)cc1 ZINC000757140666 582520712 /nfs/dbraw/zinc/52/07/12/582520712.db2.gz BRTKTDNWDAVXKI-GFCCVEGCSA-N 0 0 218.300 0.907 10 0 BCAERN Cc1ccc(N)cc1N1CC[C@H]1C(N)=O ZINC000757140453 582521023 /nfs/dbraw/zinc/52/10/23/582521023.db2.gz BTEOLAYFDFDHPU-VIFPVBQESA-N 0 0 205.261 0.641 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730185 582521800 /nfs/dbraw/zinc/52/18/00/582521800.db2.gz GRLKAXFRAUNYIC-SSDOTTSWSA-N 0 0 211.269 0.290 10 0 BCAERN NC(=O)[C@@H]1CCN1c1c(N)cccc1F ZINC000757141510 582521814 /nfs/dbraw/zinc/52/18/14/582521814.db2.gz FSWSYRAJSRTHMI-QMMMGPOBSA-N 0 0 209.224 0.472 10 0 BCAERN CC1(C)C[NH2+][C@H](C(=O)[O-])OC12CCOCC2 ZINC000757144840 582525772 /nfs/dbraw/zinc/52/57/72/582525772.db2.gz NVZGOXJQSMXHCL-QMMMGPOBSA-N 0 0 229.276 0.592 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)ncc1Cl ZINC000757145208 582526878 /nfs/dbraw/zinc/52/68/78/582526878.db2.gz KSBKESIKFGFCJZ-RXMQYKEDSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@@H]1CCN1CC(=O)C1CCCC1 ZINC000757153956 582539329 /nfs/dbraw/zinc/53/93/29/582539329.db2.gz WSBSADDBLXTKML-VIFPVBQESA-N 0 0 210.277 0.305 10 0 BCAERN Cc1nc(C)c([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])o1 ZINC000757188510 582555931 /nfs/dbraw/zinc/55/59/31/582555931.db2.gz FQFMUAUEKMPMNP-YUMQZZPRSA-N 0 0 210.233 0.679 10 0 BCAERN CCc1nnc(C)cc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193870 582557234 /nfs/dbraw/zinc/55/72/34/582557234.db2.gz UCUSQYZNUUKULL-NXEZZACHSA-N 0 0 235.287 0.735 10 0 BCAERN CCOC(=O)[C@@H](F)C(=O)C1CCOCC1 ZINC000757193428 582557493 /nfs/dbraw/zinc/55/74/93/582557493.db2.gz PKSTVYSBGSPQOH-QMMMGPOBSA-N 0 0 218.224 0.883 10 0 BCAERN Cn1nnc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1C(F)F ZINC000757195091 582558164 /nfs/dbraw/zinc/55/81/64/582558164.db2.gz ZOYVMNCCPLXQLR-CRCLSJGQSA-N 0 0 246.217 0.140 10 0 BCAERN C[C@@H]1CNc2nc([C@H]3CCOC3)nn2C1 ZINC000235363864 582567174 /nfs/dbraw/zinc/56/71/74/582567174.db2.gz JZYSXBGZGRTLFK-SFYZADRCSA-N 0 0 208.265 0.844 10 0 BCAERN C[C@H](c1cncc(F)c1)S(N)(=O)=O ZINC000235575164 582594803 /nfs/dbraw/zinc/59/48/03/582594803.db2.gz ZXOIGQXGQIBUOM-RXMQYKEDSA-N 0 0 204.226 0.570 10 0 BCAERN Cc1cc(N)nn1CCC(=O)NC(C)C ZINC000300883846 582595485 /nfs/dbraw/zinc/59/54/85/582595485.db2.gz NFAYADWYFZTTJF-UHFFFAOYSA-N 0 0 210.281 0.688 10 0 BCAERN Cn1cc([C@@H]2CCNc3ncnn32)cn1 ZINC000236108651 582638650 /nfs/dbraw/zinc/63/86/50/582638650.db2.gz VNTBPMSKSGXBDZ-QMMMGPOBSA-N 0 0 204.237 0.417 10 0 BCAERN Fc1ccc([C@@H]2CCNc3nnnn32)nc1 ZINC000236209060 582641017 /nfs/dbraw/zinc/64/10/17/582641017.db2.gz SYSGBNXQWVKKGI-QMMMGPOBSA-N 0 0 220.211 0.612 10 0 BCAERN NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)CCN2 ZINC000236251542 582643037 /nfs/dbraw/zinc/64/30/37/582643037.db2.gz VFNCRPWHNLDQPP-YFKPBYRVSA-N 0 0 234.181 0.901 10 0 BCAERN NC(=O)c1cc2n(n1)[C@@H](C1CC1)CCN2 ZINC000236283291 582646484 /nfs/dbraw/zinc/64/64/84/582646484.db2.gz RHNRSKLKPSTLNM-MRVPVSSYSA-N 0 0 206.249 0.749 10 0 BCAERN Nc1cnn2c1NCC[C@@H]2[C@@H]1CCOC1 ZINC000236376212 582654116 /nfs/dbraw/zinc/65/41/16/582654116.db2.gz QJFWJRZYGHJPEQ-VXNVDRBHSA-N 0 0 208.265 0.859 10 0 BCAERN O=Cc1cccnc1N1CC[C@@H](CO)C1 ZINC000236507764 582657406 /nfs/dbraw/zinc/65/74/06/582657406.db2.gz PWCHYBZCJFSFBE-SECBINFHSA-N 0 0 206.245 0.713 10 0 BCAERN O=Cc1sc(N2C[C@H](O)[C@@H](O)C2)nc1Cl ZINC000236616305 582661944 /nfs/dbraw/zinc/66/19/44/582661944.db2.gz OWBZHZSKUMTRFC-WHFBIAKZSA-N 0 0 248.691 0.151 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1ccc(N)n1 ZINC000037418819 582675030 /nfs/dbraw/zinc/67/50/30/582675030.db2.gz FXFVAICDTJLEND-HTQZYQBOSA-N 0 0 210.281 0.941 10 0 BCAERN Cc1ccnc(N)c1[C@H](O)c1cn[nH]c1 ZINC000379945666 582685294 /nfs/dbraw/zinc/68/52/94/582685294.db2.gz CYCJGXPUPNDRBZ-SECBINFHSA-N 0 0 204.233 0.607 10 0 BCAERN COC(=O)[C@@H](CC(=O)C(F)F)C(C)=O ZINC000725248210 582739148 /nfs/dbraw/zinc/73/91/48/582739148.db2.gz OBQSEMZFKVFKCL-YFKPBYRVSA-N 0 0 208.160 0.589 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)[C@@H](O)C2)cc1 ZINC000236611347 582751461 /nfs/dbraw/zinc/75/14/61/582751461.db2.gz VPYDBERMNWDDMO-QWRGUYRKSA-N 0 0 207.229 0.041 10 0 BCAERN Nc1ccc2oc(=O)n(CCCO)c2c1 ZINC000043444289 582763473 /nfs/dbraw/zinc/76/34/73/582763473.db2.gz GPPBGCDNVULRFS-UHFFFAOYSA-N 0 0 208.217 0.559 10 0 BCAERN C[NH2+][C@@](C)(CCCn1ccnc1)C(=O)[O-] ZINC000045432164 582815082 /nfs/dbraw/zinc/81/50/82/582815082.db2.gz CMYFGUJDAKEKCG-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN COCCC(O)=CC(=O)[C@H]1CCCO1 ZINC000393660467 582851675 /nfs/dbraw/zinc/85/16/75/582851675.db2.gz VECRELOJEAYTHV-SNVBAGLBSA-N 0 0 200.234 0.730 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1cc(Cl)cn1 ZINC000045436829 582879942 /nfs/dbraw/zinc/87/99/42/582879942.db2.gz QQHBBRSDNNEBHZ-SECBINFHSA-N 0 0 231.683 0.817 10 0 BCAERN CN[C@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436785 582880463 /nfs/dbraw/zinc/88/04/63/582880463.db2.gz PBDLZHNHXGYHFY-SSDOTTSWSA-N 0 0 217.656 0.298 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@H]1CCCO1 ZINC000389619403 582880982 /nfs/dbraw/zinc/88/09/82/582880982.db2.gz IARSXKDKZDXSLN-SECBINFHSA-N 0 0 208.261 0.918 10 0 BCAERN COc1nccnc1[C@H](O)c1cn[nH]c1 ZINC000389658187 582881266 /nfs/dbraw/zinc/88/12/66/582881266.db2.gz ZXYDQSINMRVMTF-MRVPVSSYSA-N 0 0 206.205 0.290 10 0 BCAERN CCCOC1(C(=O)[O-])CC[NH+](C)CC1 ZINC000148553462 582901845 /nfs/dbraw/zinc/90/18/45/582901845.db2.gz IFMRKXKQRSXWJH-UHFFFAOYSA-N 0 0 201.266 0.962 10 0 BCAERN NC(=O)CCCCn1cc(Cl)c(N)n1 ZINC000393686015 582915747 /nfs/dbraw/zinc/91/57/47/582915747.db2.gz QFILGOOMWMWHAO-UHFFFAOYSA-N 0 0 216.672 0.605 10 0 BCAERN CCOCCC(=O)C=C(O)C(=O)OCC ZINC000104716540 582947351 /nfs/dbraw/zinc/94/73/51/582947351.db2.gz IHFXRDHGTBYTLP-UHFFFAOYSA-N 0 0 216.233 0.504 10 0 BCAERN Cc1cn(C[C@@H](C)CS(C)(=O)=O)nc1N ZINC000707312959 582961708 /nfs/dbraw/zinc/96/17/08/582961708.db2.gz HDXWTLYEAKDMKT-SSDOTTSWSA-N 0 0 231.321 0.454 10 0 BCAERN COC(=O)c1cnc(COC(C)C)[nH]c1=O ZINC000395437474 583058281 /nfs/dbraw/zinc/05/82/81/583058281.db2.gz PAWDQGWYDPGACL-UHFFFAOYSA-N 0 0 226.232 0.894 10 0 BCAERN COCCN1C(=S)N=NC1c1ccncn1 ZINC000397032904 583095874 /nfs/dbraw/zinc/09/58/74/583095874.db2.gz YMUMBNGPHRFWGC-UHFFFAOYSA-N 0 0 237.288 0.670 10 0 BCAERN CC[C@H](Cn1nc(N)nc1Br)OC ZINC000397117962 583097086 /nfs/dbraw/zinc/09/70/86/583097086.db2.gz WYJXLAZBURXBAG-RXMQYKEDSA-N 0 0 249.112 0.878 10 0 BCAERN C[C@@H](NC(=O)N1CC(CO)C1)[C@H]1CCCO1 ZINC000191112694 583107885 /nfs/dbraw/zinc/10/78/85/583107885.db2.gz XHUWEFIEHNJNAZ-PSASIEDQSA-N 0 0 228.292 0.188 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCc1cn[nH]n1 ZINC000398371248 583129413 /nfs/dbraw/zinc/12/94/13/583129413.db2.gz QWYCORDWFAMLKD-IONNQARKSA-N 0 0 208.265 0.857 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1cc(N)cn1 ZINC000020420438 583130977 /nfs/dbraw/zinc/13/09/77/583130977.db2.gz NIRQESWWIUBJFO-MRVPVSSYSA-N 0 0 210.281 0.895 10 0 BCAERN Nc1cn(CCC2CCC2)c(=O)[nH]c1=O ZINC000398845267 583167499 /nfs/dbraw/zinc/16/74/99/583167499.db2.gz LPJULVZNYLOKSJ-UHFFFAOYSA-N 0 0 209.249 0.721 10 0 BCAERN C[C@@H]1C[C@@H](C(F)F)n2nc(C(N)=O)cc2N1 ZINC000399646769 583191355 /nfs/dbraw/zinc/19/13/55/583191355.db2.gz ZQVKWSSUJTXHAX-XINAWCOVSA-N 0 0 230.218 0.992 10 0 BCAERN Cc1c(N)ccc(=O)n1Cc1cnsn1 ZINC000399876293 583215280 /nfs/dbraw/zinc/21/52/80/583215280.db2.gz ZVMMENFPHOGMSE-UHFFFAOYSA-N 0 0 222.273 0.639 10 0 BCAERN Cn1c(Cl)cnc1C[C@H]([NH3+])C(=O)[O-] ZINC000300965080 583466155 /nfs/dbraw/zinc/46/61/55/583466155.db2.gz GRNAIJIHJVFQFX-BYPYZUCNSA-N 0 0 203.629 0.028 10 0 BCAERN Cc1cnn(CCn2cc(C)c(N)n2)c1 ZINC000393733280 583915150 /nfs/dbraw/zinc/91/51/50/583915150.db2.gz BXHIJDHQTVIVEK-UHFFFAOYSA-N 0 0 205.265 0.809 10 0 BCAERN CCn1cc(C[C@H](O)c2cn[nH]c2)cn1 ZINC000393758085 583951203 /nfs/dbraw/zinc/95/12/03/583951203.db2.gz JERATESVVLZBNY-JTQLQIEISA-N 0 0 206.249 0.902 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H](O)C(C)(C)O ZINC000900066340 584271216 /nfs/dbraw/zinc/27/12/16/584271216.db2.gz XRZZNYXESCFBAR-JGVFFNPUSA-N 0 0 203.282 0.279 10 0 BCAERN CC[C@@H](O)[C@H](C)C(=O)NCCn1cc(C)cn1 ZINC000900744975 584348109 /nfs/dbraw/zinc/34/81/09/584348109.db2.gz HBCSLHFNDSGMNM-WDEREUQCSA-N 0 0 239.319 0.715 10 0 BCAERN CCCc1c(O)n2nc(C)nc2[nH]c1=O ZINC000129042571 584907376 /nfs/dbraw/zinc/90/73/76/584907376.db2.gz DAGSDJMTHUYYBY-ZCFIWIBFSA-N 0 0 208.221 0.595 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cc(C)no1 ZINC000260991950 585024358 /nfs/dbraw/zinc/02/43/58/585024358.db2.gz STUTWRSUGNWPBH-UHFFFAOYSA-N 0 0 208.177 0.555 10 0 BCAERN Nc1nc(=S)[nH]c([C@H]2CCCOC2)n1 ZINC000137325453 585025190 /nfs/dbraw/zinc/02/51/90/585025190.db2.gz HQCJSTBRKAQFMR-YFKPBYRVSA-N 0 0 212.278 0.637 10 0 BCAERN CC1([C@@H]2CCNc3nc(CO)nn32)CC1 ZINC000232910813 585033120 /nfs/dbraw/zinc/03/31/20/585033120.db2.gz AVFNIDYZNFINBZ-ZETCQYMHSA-N 0 0 208.265 0.927 10 0 BCAERN COC[C@H](C)C(=O)OC[C@@H]1CCCO1 ZINC000103552385 585335974 /nfs/dbraw/zinc/33/59/74/585335974.db2.gz QZKGMMTZWJLGLT-IUCAKERBSA-N 0 0 202.250 0.991 10 0 BCAERN COCCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000103658979 586272175 /nfs/dbraw/zinc/27/21/75/586272175.db2.gz DYBYSZUATBJKPL-YUMQZZPRSA-N 0 0 216.233 0.375 10 0 BCAERN Cn1nncc1[C@@H]1CCCn2nc(N)cc21 ZINC000757567013 586306215 /nfs/dbraw/zinc/30/62/15/586306215.db2.gz MXSUVKFCYLACKL-SSDOTTSWSA-N 0 0 218.264 0.520 10 0 BCAERN OC[C@@H]1COCC2(CCSCC2)O1 ZINC000757137088 586427250 /nfs/dbraw/zinc/42/72/50/586427250.db2.gz JHFRVISHPVLFSS-MRVPVSSYSA-N 0 0 204.291 0.660 10 0 BCAERN Cc1c(Cl)ncnc1N1CC[C@@H]1C(N)=O ZINC000757149301 586428760 /nfs/dbraw/zinc/42/87/60/586428760.db2.gz ZRRZAOMQYRFYCB-ZCFIWIBFSA-N 0 0 226.667 0.502 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cccc(Cl)n1 ZINC000757156531 586430210 /nfs/dbraw/zinc/43/02/10/586430210.db2.gz LBKWDXPFAWSUDX-QMMMGPOBSA-N 0 0 225.679 0.795 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)N1CCCCC1 ZINC000757161556 586432001 /nfs/dbraw/zinc/43/20/01/586432001.db2.gz UFLOTTAHASGEOI-QMMMGPOBSA-N 0 0 211.265 0.152 10 0 BCAERN Cn1nc(C(=O)[O-])cc1C[NH2+]CCCF ZINC000757179632 586433637 /nfs/dbraw/zinc/43/36/37/586433637.db2.gz LZBCOSZGKUFUMG-UHFFFAOYSA-N 0 0 215.228 0.568 10 0 BCAERN Nc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cc1 ZINC000757183075 586433739 /nfs/dbraw/zinc/43/37/39/586433739.db2.gz DLRPZSNDRAGYMU-NXEZZACHSA-N 0 0 206.245 0.656 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@]12CCCSC2 ZINC000757184881 586434080 /nfs/dbraw/zinc/43/40/80/586434080.db2.gz NLCNZAMDYRFCAJ-IONNQARKSA-N 0 0 201.291 0.804 10 0 BCAERN Cn1nc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c2ccccc21 ZINC000757186678 586434462 /nfs/dbraw/zinc/43/44/62/586434462.db2.gz BARMPRKYKFRVFQ-ZJUUUORDSA-N 0 0 245.282 0.961 10 0 BCAERN Cc1n[nH]c([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1C ZINC000757186836 586434723 /nfs/dbraw/zinc/43/47/23/586434723.db2.gz CDNLEYGZUJLSGM-SFYZADRCSA-N 0 0 209.249 0.414 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c(C)n1 ZINC000757187418 586434733 /nfs/dbraw/zinc/43/47/33/586434733.db2.gz DRBWTSOAQDNNKV-BDAKNGLRSA-N 0 0 223.276 0.599 10 0 BCAERN Cc1n[nH]c([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1C ZINC000757186821 586434760 /nfs/dbraw/zinc/43/47/60/586434760.db2.gz CDNLEYGZUJLSGM-JGVFFNPUSA-N 0 0 209.249 0.414 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccncc1F ZINC000757191107 586435566 /nfs/dbraw/zinc/43/55/66/586435566.db2.gz RRQQZPAIQUCPGF-SFYZADRCSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](NC(=O)c2ccccc2)C1 ZINC000757191918 586435886 /nfs/dbraw/zinc/43/58/86/586435886.db2.gz GHEQJPZSQFECGM-WDEREUQCSA-N 0 0 248.282 0.479 10 0 BCAERN COCc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])no1 ZINC000757191339 586436111 /nfs/dbraw/zinc/43/61/11/586436111.db2.gz KGIVZGIEWURVSO-SFYZADRCSA-N 0 0 226.232 0.209 10 0 BCAERN COC(=O)C=C1C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000757193209 586436383 /nfs/dbraw/zinc/43/63/83/586436383.db2.gz QPTRLCONNPAQES-DTORHVGOSA-N 0 0 230.285 0.825 10 0 BCAERN O=C([O-])[C@H]1[NH2+]CCC[C@H]1c1cncnc1 ZINC000757209076 586437808 /nfs/dbraw/zinc/43/78/08/586437808.db2.gz DCQAEOYVVLDFCO-IUCAKERBSA-N 0 0 207.233 0.397 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](c2cncnc2)C[NH2+]1 ZINC000757213641 586439886 /nfs/dbraw/zinc/43/98/86/586439886.db2.gz LHLHWGVSQCIMPQ-VXNVDRBHSA-N 0 0 207.233 0.397 10 0 BCAERN O=C([O-])[C@H]1[NH2+]CCC[C@H]1C1CCOCC1 ZINC000757215107 586440199 /nfs/dbraw/zinc/44/01/99/586440199.db2.gz UZJVBZMVMIXGHW-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN NS(=O)(=O)C[C@H]1OC(=O)CC12CCCCC2 ZINC000757224759 586442800 /nfs/dbraw/zinc/44/28/00/586442800.db2.gz RGBJJRQKLMJCEY-MRVPVSSYSA-N 0 0 247.316 0.541 10 0 BCAERN CCn1cc([C@@H]2CC[C@H](C(=O)[O-])[NH2+]C2)cn1 ZINC000757239624 586444475 /nfs/dbraw/zinc/44/44/75/586444475.db2.gz UYVZNEGUWDELMB-PSASIEDQSA-N 0 0 223.276 0.823 10 0 BCAERN OCC12C3C4C1C1C2C3C41Nc1ncccn1 ZINC000757568195 586462111 /nfs/dbraw/zinc/46/21/11/586462111.db2.gz LJDOUTHJSVWHSX-UHFFFAOYSA-N 0 0 227.267 0.371 10 0 BCAERN Cn1nncc1-c1ccc2c(c1)N(C)C(=O)CN2 ZINC000757569099 586462348 /nfs/dbraw/zinc/46/23/48/586462348.db2.gz WGXGXRSJUIBDCV-UHFFFAOYSA-N 0 0 243.270 0.870 10 0 BCAERN COCOCc1nc2[nH]ccc2c(N)n1 ZINC000757570074 586462457 /nfs/dbraw/zinc/46/24/57/586462457.db2.gz VLFLUCVFDVBZIU-UHFFFAOYSA-N 0 0 208.221 0.612 10 0 BCAERN CON(C)CCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000824567627 587276578 /nfs/dbraw/zinc/27/65/78/587276578.db2.gz MYNXSHFDVOIOCC-GHMZBOCLSA-N 0 0 244.335 0.801 10 0 BCAERN COC[C@H](C)C(=O)OCCNc1ncccn1 ZINC000105547811 588199851 /nfs/dbraw/zinc/19/98/51/588199851.db2.gz LEIDUTPOMMWDHV-VIFPVBQESA-N 0 0 239.275 0.714 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCCc1cccnc1 ZINC000105558249 588200338 /nfs/dbraw/zinc/20/03/38/588200338.db2.gz REHLACBZOAIBPR-MNOVXSKESA-N 0 0 249.266 0.976 10 0 BCAERN COC(=O)NCCC(=O)N[C@H]1C[C@@H]1C ZINC000107589893 588383935 /nfs/dbraw/zinc/38/39/35/588383935.db2.gz QCKQKQHQUQNWGO-BQBZGAKWSA-N 0 0 200.238 0.257 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC(=O)C1CC1 ZINC000109373525 588558128 /nfs/dbraw/zinc/55/81/28/588558128.db2.gz DEUKDNNDQHTBRS-SFYZADRCSA-N 0 0 226.228 0.318 10 0 BCAERN CN(C)c1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110341179 588653320 /nfs/dbraw/zinc/65/33/20/588653320.db2.gz GYXSLTPUFPUZPW-SECBINFHSA-N 0 0 247.298 0.827 10 0 BCAERN CCC1(COC(=O)[C@@H]2C[C@H]2C(=O)OC)COC1 ZINC000118987252 589226271 /nfs/dbraw/zinc/22/62/71/589226271.db2.gz XCJMOPJCXIABTB-RKDXNWHRSA-N 0 0 242.271 0.765 10 0 BCAERN CN(CCS(C)(=O)=O)C(=O)N1CCCCC1 ZINC000122343534 589582115 /nfs/dbraw/zinc/58/21/15/589582115.db2.gz OZJQKDNIYPMSLY-UHFFFAOYSA-N 0 0 248.348 0.569 10 0 BCAERN COC(=O)COC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000122600395 589606619 /nfs/dbraw/zinc/60/66/19/589606619.db2.gz WCHXATSDADPTLS-RQJHMYQMSA-N 0 0 202.206 0.270 10 0 BCAERN O=C(N1CCCCC1)N1CCS(=O)CC1 ZINC000122625218 589610867 /nfs/dbraw/zinc/61/08/67/589610867.db2.gz BYRQPKWEGLVSPS-UHFFFAOYSA-N 0 0 230.333 0.657 10 0 BCAERN CC(C)(C)NC(=O)CCNC(=O)n1ccnc1 ZINC000122771299 589631158 /nfs/dbraw/zinc/63/11/58/589631158.db2.gz BVZDAUIXBIFFAR-UHFFFAOYSA-N 0 0 238.291 0.746 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCCn2cncn2)O1 ZINC000123585247 589754688 /nfs/dbraw/zinc/75/46/88/589754688.db2.gz UKPBWBMSAVJEKG-BDAKNGLRSA-N 0 0 225.248 0.389 10 0 BCAERN C/C=C/C(=O)NC[C@@H]1CN(CC)CCO1 ZINC000123890853 589848209 /nfs/dbraw/zinc/84/82/09/589848209.db2.gz SLKHKJJFYOIHAM-RXNUUUNCSA-N 0 0 212.293 0.399 10 0 BCAERN CC(=O)NCCCOC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124394300 589984313 /nfs/dbraw/zinc/98/43/13/589984313.db2.gz YDMJLLIRWCQWQC-SCZZXKLOSA-N 0 0 229.276 0.623 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCCCNC(N)=O)O1 ZINC000125092839 590120469 /nfs/dbraw/zinc/12/04/69/590120469.db2.gz VLJBMYUEWOWUSM-HTQZYQBOSA-N 0 0 230.264 0.156 10 0 BCAERN Cc1nc(C)n(-c2ncc(C=O)cn2)n1 ZINC000126434495 590303108 /nfs/dbraw/zinc/30/31/08/590303108.db2.gz HYOIADZJXNKOHI-UHFFFAOYSA-N 0 0 203.205 0.487 10 0 BCAERN CCN(CC(=O)NC)C(=O)OC(C)C ZINC000127079440 590554904 /nfs/dbraw/zinc/55/49/04/590554904.db2.gz QZXAPDYSVOUDFE-UHFFFAOYSA-N 0 0 202.254 0.599 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)OC(C)C ZINC000127133287 590574210 /nfs/dbraw/zinc/57/42/10/590574210.db2.gz FPVVCYKHBXCLDZ-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCCNC1=O ZINC000127252359 590600972 /nfs/dbraw/zinc/60/09/72/590600972.db2.gz OCFNPFMDMYTHJQ-SSDOTTSWSA-N 0 0 200.238 0.400 10 0 BCAERN CC(C)OC(=O)N(C)CCS(C)(=O)=O ZINC000127565805 590712963 /nfs/dbraw/zinc/71/29/63/590712963.db2.gz MKPVXGBKFGPVLS-UHFFFAOYSA-N 0 0 223.294 0.508 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1CCCS1(=O)=O ZINC000127587028 590716626 /nfs/dbraw/zinc/71/66/26/590716626.db2.gz QKHSRPVVRZLSII-QMMMGPOBSA-N 0 0 235.305 0.698 10 0 BCAERN CC[C@@H](C)[C@H](N)c1nc(N2CCOCC2)no1 ZINC000129818454 591411736 /nfs/dbraw/zinc/41/17/36/591411736.db2.gz OFWGHMMRGIPYFL-BDAKNGLRSA-N 0 0 240.307 0.952 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)n1ccnc1 ZINC000130015233 591429522 /nfs/dbraw/zinc/42/95/22/591429522.db2.gz TXHMBLXWGVSEHP-VIFPVBQESA-N 0 0 209.249 0.962 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)n1ccnc1 ZINC000130041101 591431407 /nfs/dbraw/zinc/43/14/07/591431407.db2.gz QAXPTUYWZIEKFR-DTWKUNHWSA-N 0 0 209.249 0.602 10 0 BCAERN CC(C)C[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000130227804 591449357 /nfs/dbraw/zinc/44/93/57/591449357.db2.gz XENJISVPSXLFJL-SECBINFHSA-N 0 0 240.307 0.952 10 0 BCAERN CC1(C)[C@@H](O)C[C@@H]1NC(=O)n1ccnc1 ZINC000130978201 591539087 /nfs/dbraw/zinc/53/90/87/591539087.db2.gz VXNBLVGRFGBRJC-YUMQZZPRSA-N 0 0 209.249 0.600 10 0 BCAERN COc1cccc(S(N)(=O)=O)c1F ZINC000214450052 591565611 /nfs/dbraw/zinc/56/56/11/591565611.db2.gz TUXJLLLXQAMDBU-UHFFFAOYSA-N 0 0 205.210 0.482 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)NCC2CCC2)n1 ZINC000133725292 591851203 /nfs/dbraw/zinc/85/12/03/591851203.db2.gz KZTNDBCYTVWRED-SECBINFHSA-N 0 0 237.303 0.853 10 0 BCAERN CC(C)CNC(=O)Cn1ccc([C@@H](C)O)n1 ZINC000133721417 591851668 /nfs/dbraw/zinc/85/16/68/591851668.db2.gz CKPNLHFEQJMMNJ-SECBINFHSA-N 0 0 225.292 0.709 10 0 BCAERN COC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@@H]1C ZINC000135396297 592010566 /nfs/dbraw/zinc/01/05/66/592010566.db2.gz SWYRZJRJQGCHRF-CBAPKCEASA-N 0 0 239.250 0.861 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)N1CCCCC1 ZINC000136132817 592098145 /nfs/dbraw/zinc/09/81/45/592098145.db2.gz GAWLTQMYVGGYNX-QMMMGPOBSA-N 0 0 213.281 0.316 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)N1CCOCC1 ZINC000136159851 592098494 /nfs/dbraw/zinc/09/84/94/592098494.db2.gz JLHYZBNVJSGOCS-SNVBAGLBSA-N 0 0 228.292 0.549 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H](C)CCO ZINC000300370864 592509537 /nfs/dbraw/zinc/50/95/37/592509537.db2.gz DQKQETXYPQWGCO-VWYCJHECSA-N 0 0 229.320 0.936 10 0 BCAERN CCS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300571710 592515755 /nfs/dbraw/zinc/51/57/55/592515755.db2.gz RBQLNDXPYOQDHT-ILWJIGKKSA-N 0 0 245.344 0.583 10 0 BCAERN CCCC[C@H](NC(=O)[C@@H]([NH3+])CC1CC1)C(=O)[O-] ZINC000302711562 592553385 /nfs/dbraw/zinc/55/33/85/592553385.db2.gz YAIDNKNOROOYRY-UWVGGRQHSA-N 0 0 242.319 0.873 10 0 BCAERN COC(=O)N[C@@H]1C[C@@H](C)CN(C(=O)OC)C1 ZINC000108165516 592705359 /nfs/dbraw/zinc/70/53/59/592705359.db2.gz RUMYSEWGINECNB-HTQZYQBOSA-N 0 0 230.264 0.819 10 0 BCAERN O=Cc1cnc(N2CCn3ccnc3C2)nc1 ZINC000126320782 592723702 /nfs/dbraw/zinc/72/37/02/592723702.db2.gz YMWLSAJJTGMMDP-UHFFFAOYSA-N 0 0 229.243 0.506 10 0 BCAERN CNC(=O)c1cc(N2CC[C@H](CCO)C2)ccn1 ZINC000124228855 634403930 /nfs/dbraw/zinc/40/39/30/634403930.db2.gz KUUSEMFBWKDCMF-SNVBAGLBSA-N 0 0 249.314 0.650 10 0 BCAERN C[C@H]1COCCN1C(=O)NCC[C@@H]1CCOC1 ZINC000332888590 634424421 /nfs/dbraw/zinc/42/44/21/634424421.db2.gz KNLMLDAALHYKSP-WDEREUQCSA-N 0 0 242.319 0.843 10 0 BCAERN C[C@H](O)C[C@@H]1CCCN1C(=O)N1CCOCC1 ZINC000093467818 634548631 /nfs/dbraw/zinc/54/86/31/634548631.db2.gz KSTOJDZELMKHIY-QWRGUYRKSA-N 0 0 242.319 0.674 10 0 BCAERN CCNC(=O)NCCNC(=O)N1CCCCC1 ZINC000310172840 635291839 /nfs/dbraw/zinc/29/18/39/635291839.db2.gz UKQDYQHMOJCYPJ-UHFFFAOYSA-N 0 0 242.323 0.501 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1CCO[C@@H]1CC ZINC000233676407 635539771 /nfs/dbraw/zinc/53/97/71/635539771.db2.gz AIOIEYRAKOJBCS-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@@H]([NH3+])CC(=O)[O-])C1 ZINC000235293896 635574296 /nfs/dbraw/zinc/57/42/96/635574296.db2.gz JKIIREQDDIILMF-UTLUCORTSA-N 0 0 242.319 0.731 10 0 BCAERN C[C@@]1(C(N)=O)CCN(C(=O)n2ccnc2)C1 ZINC000235431271 635577192 /nfs/dbraw/zinc/57/71/92/635577192.db2.gz GNRAQQUMVJULSA-SNVBAGLBSA-N 0 0 222.248 0.049 10 0 BCAERN O=C(N1CCOC[C@H]1CO)C(F)(F)C(F)F ZINC000236513914 635598948 /nfs/dbraw/zinc/59/89/48/635598948.db2.gz YHHLAGRBEAQOQA-RXMQYKEDSA-N 0 0 245.172 0.107 10 0 BCAERN COC(OC)[C@@H](C)C(=O)[C@H]1CCOC1 ZINC000379516842 631216349 /nfs/dbraw/zinc/21/63/49/631216349.db2.gz ZBEKVXCQBTZLLQ-YUMQZZPRSA-N 0 0 202.250 0.847 10 0 BCAERN CC(C)n1ncnc1[C@H](O)c1cn[nH]c1 ZINC000379820485 631244144 /nfs/dbraw/zinc/24/41/44/631244144.db2.gz UARPUXYFLXZMJT-MRVPVSSYSA-N 0 0 207.237 0.664 10 0 BCAERN CO[C@@H]1C[C@@H](NCc2ncn(C)n2)C12CCC2 ZINC000308349629 631295286 /nfs/dbraw/zinc/29/52/86/631295286.db2.gz CAJXQKDJGIDZFB-NXEZZACHSA-N 0 0 236.319 0.862 10 0 BCAERN CC[C@@H](NC(=O)/C=C/SC)C(N)=O ZINC000308504518 631321749 /nfs/dbraw/zinc/32/17/49/631321749.db2.gz YNTYCMDQZYAGSM-BMMSZFGTSA-N 0 0 202.279 0.243 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)C(F)(F)F ZINC000084227194 631437349 /nfs/dbraw/zinc/43/73/49/631437349.db2.gz BQIQXKBXRAQTQG-NTSWFWBYSA-N 0 0 211.183 0.826 10 0 BCAERN C[C@@H]1CN(C(=O)c2c(N)cnn2C)C[C@H](C)O1 ZINC000087871525 631484732 /nfs/dbraw/zinc/48/47/32/631484732.db2.gz WDQCAERUELFDTP-OCAPTIKFSA-N 0 0 238.291 0.252 10 0 BCAERN OC[C@@H]1CN(c2ccc(Cl)nn2)CCO1 ZINC000088092936 631487773 /nfs/dbraw/zinc/48/77/73/631487773.db2.gz RXMNLLOGICOADL-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN C[NH2+][C@@H](C)C[N-]C(=O)C(F)(F)C(F)F ZINC000234414721 631511369 /nfs/dbraw/zinc/51/13/69/631511369.db2.gz ICBUBJIMZVDSDO-BYPYZUCNSA-N 0 0 216.178 0.611 10 0 BCAERN COC[C@H](C)C(=O)O[C@@H]1CCN(C(C)=O)C1 ZINC000176158927 631552788 /nfs/dbraw/zinc/55/27/88/631552788.db2.gz USJHKXZMRXURCJ-WCBMZHEXSA-N 0 0 229.276 0.433 10 0 BCAERN COCc1nnc(N[C@H](C)[C@H](C)O)s1 ZINC000308751034 631564500 /nfs/dbraw/zinc/56/45/00/631564500.db2.gz ULNHLFCBFRHAKC-RITPCOANSA-N 0 0 217.294 0.866 10 0 BCAERN COCc1nnc(N[C@H](C)[C@@H](C)O)s1 ZINC000308751033 631564717 /nfs/dbraw/zinc/56/47/17/631564717.db2.gz ULNHLFCBFRHAKC-PHDIDXHHSA-N 0 0 217.294 0.866 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cnccn2)C[C@H]1C ZINC000094818066 631580940 /nfs/dbraw/zinc/58/09/40/631580940.db2.gz HXPXMHKAVJCFJP-BDAKNGLRSA-N 0 0 249.270 0.358 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cnsn1)C(C)C ZINC000178682770 635651438 /nfs/dbraw/zinc/65/14/38/635651438.db2.gz GXMMUKHOOPARJF-SSDOTTSWSA-N 0 0 242.304 0.039 10 0 BCAERN COC1(CC(=O)N2CCOC[C@H]2CO)CCC1 ZINC000234579694 631642081 /nfs/dbraw/zinc/64/20/81/631642081.db2.gz LOIZUZPUQHHHEV-SNVBAGLBSA-N 0 0 243.303 0.165 10 0 BCAERN CC[C@@H](C)NC(=O)c1snc(C(N)=O)c1N ZINC000067172614 635683046 /nfs/dbraw/zinc/68/30/46/635683046.db2.gz RLWIIYSVWMTHKX-SCSAIBSYSA-N 0 0 242.304 0.353 10 0 BCAERN C[C@H](C(N)=O)N(C)c1cc(Cl)nc(N)n1 ZINC000308849675 631693250 /nfs/dbraw/zinc/69/32/50/631693250.db2.gz QRYNFROWGOQZHY-SCSAIBSYSA-N 0 0 229.671 0.022 10 0 BCAERN CC(C)[N@@H+]1CCc2[nH]c(=O)c(C(=O)[O-])cc2C1 ZINC000043404548 631697381 /nfs/dbraw/zinc/69/73/81/631697381.db2.gz FQWSDOLDECGLQY-UHFFFAOYSA-N 0 0 236.271 0.840 10 0 BCAERN CC(C)OC(=O)N1CC[NH+](CC(=O)[O-])CC1 ZINC000044239197 631814509 /nfs/dbraw/zinc/81/45/09/631814509.db2.gz SVXWCHABYCTYFM-UHFFFAOYSA-N 0 0 230.264 0.234 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C(C)(C)F)C1 ZINC000309059546 631833582 /nfs/dbraw/zinc/83/35/82/631833582.db2.gz VCVIGMSMPQJGIR-QMMMGPOBSA-N 0 0 218.272 0.181 10 0 BCAERN CC[NH2+][C@@H](Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045437963 631837947 /nfs/dbraw/zinc/83/79/47/631837947.db2.gz CGYHTNINZWJYRH-JTQLQIEISA-N 0 0 225.292 0.871 10 0 BCAERN Cc1cnn(C[C@@](C)([NH2+]C2CC2)C(=O)[O-])c1 ZINC000045436534 631838019 /nfs/dbraw/zinc/83/80/19/631838019.db2.gz VHVZMCFDGCERQI-LLVKDONJSA-N 0 0 223.276 0.787 10 0 BCAERN COC(=O)[C@@H](N)COCC(F)(F)F ZINC000045506382 631840000 /nfs/dbraw/zinc/84/00/00/631840000.db2.gz XRGQDJYIRYVQFM-BYPYZUCNSA-N 0 0 201.144 0.066 10 0 BCAERN NS(=O)(=O)CCCOCC(F)(F)F ZINC000049312748 631876245 /nfs/dbraw/zinc/87/62/45/631876245.db2.gz VVYDXKAGWJTIRX-UHFFFAOYSA-N 0 0 221.200 0.244 10 0 BCAERN COCC(COC)OC(=O)[C@@H]1CC[C@H](C)O1 ZINC000158707235 631950139 /nfs/dbraw/zinc/95/01/39/631950139.db2.gz SYRCNVVGBKXFCX-WPRPVWTQSA-N 0 0 232.276 0.759 10 0 BCAERN Nc1ccc(=O)n(CCOC2CCC2)c1 ZINC000050519177 631988922 /nfs/dbraw/zinc/98/89/22/631988922.db2.gz RYQUMTQXRADZHE-UHFFFAOYSA-N 0 0 208.261 1.000 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1CSC(=O)N1 ZINC000052001256 632039380 /nfs/dbraw/zinc/03/93/80/632039380.db2.gz FABBBHYMXHCONB-CSMHCCOUSA-N 0 0 244.316 0.231 10 0 BCAERN CCCn1cc(NC(=O)[C@@H]2COCCN2)cn1 ZINC000237040586 635719310 /nfs/dbraw/zinc/71/93/10/635719310.db2.gz NVIALSFPXSDGAX-JTQLQIEISA-N 0 0 238.291 0.220 10 0 BCAERN CC1(C)CN(C(=O)n2ccnc2)CCO1 ZINC000108279313 635764716 /nfs/dbraw/zinc/76/47/16/635764716.db2.gz VVAGNDLFGZXOPO-UHFFFAOYSA-N 0 0 209.249 0.962 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000108279902 635765842 /nfs/dbraw/zinc/76/58/42/635765842.db2.gz OQCUTKGIOVEPJX-JTQLQIEISA-N 0 0 236.275 0.452 10 0 BCAERN COc1cc(C)nc(N[C@H](C)[C@@H](C)O)n1 ZINC000309073373 632633546 /nfs/dbraw/zinc/63/35/46/632633546.db2.gz HKZONDFLEFZGGN-HTQZYQBOSA-N 0 0 211.265 0.975 10 0 BCAERN Cc1cc(N[C@H](C)[C@H](C)O)n2ncnc2n1 ZINC000309978399 632688713 /nfs/dbraw/zinc/68/87/13/632688713.db2.gz VARPCMNUGZYTDW-SFYZADRCSA-N 0 0 221.264 0.614 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)CCOCCO ZINC000310071165 632697280 /nfs/dbraw/zinc/69/72/80/632697280.db2.gz WHSIJEVJPONGCL-QWRGUYRKSA-N 0 0 245.319 0.269 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1nc(N)nc(C2CC2)n1 ZINC000310268710 632713299 /nfs/dbraw/zinc/71/32/99/632713299.db2.gz SDCFKSCFIXMQKG-HTRCEHHLSA-N 0 0 235.291 0.921 10 0 BCAERN COC(=O)C1CCC(C(=O)N(C)OC)CC1 ZINC000179454415 632714999 /nfs/dbraw/zinc/71/49/99/632714999.db2.gz FVQFAKGVAOJDCY-UHFFFAOYSA-N 0 0 229.276 0.986 10 0 BCAERN CCN[C@H](Cn1cnc(C)c1C)C(=O)OC ZINC000051928162 632764344 /nfs/dbraw/zinc/76/43/44/632764344.db2.gz QUXMFWVYSBBJQM-SNVBAGLBSA-N 0 0 225.292 0.651 10 0 BCAERN Cc1ncn(C[C@H]([NH2+]C(C)C)C(=O)[O-])c1C ZINC000051928145 632765559 /nfs/dbraw/zinc/76/55/59/632765559.db2.gz MGRBKAHVQOFMEF-JTQLQIEISA-N 0 0 225.292 0.951 10 0 BCAERN C[C@]1(COC(=O)[C@H]2CNC(=O)C2)CCCO1 ZINC000177237448 632791407 /nfs/dbraw/zinc/79/14/07/632791407.db2.gz CHSDJBLTHPQLFD-LDYMZIIASA-N 0 0 227.260 0.235 10 0 BCAERN CCCCOC(=O)[C@@H](C)SC[C@H](O)CO ZINC000177449270 632823806 /nfs/dbraw/zinc/82/38/06/632823806.db2.gz NRALZLDIELNDRJ-RKDXNWHRSA-N 0 0 236.333 0.805 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]n1 ZINC000935596183 632848736 /nfs/dbraw/zinc/84/87/36/632848736.db2.gz ADYZRHLARPPONM-BQBZGAKWSA-N 0 0 210.237 0.558 10 0 BCAERN CCS(=O)(=O)CCN1CC[C@H](CCO)C1 ZINC000161615075 632854307 /nfs/dbraw/zinc/85/43/07/632854307.db2.gz FEXYQNVYPOUYBA-SNVBAGLBSA-N 0 0 235.349 0.125 10 0 BCAERN CCS(=O)(=O)CCN1CC[C@@H](CCO)C1 ZINC000161615211 632854190 /nfs/dbraw/zinc/85/41/90/632854190.db2.gz FEXYQNVYPOUYBA-JTQLQIEISA-N 0 0 235.349 0.125 10 0 BCAERN COC[C@@H](C)C(=O)N=c1sccn1C ZINC000255884925 632896342 /nfs/dbraw/zinc/89/63/42/632896342.db2.gz YGAYGVNGGZFWDI-SSDOTTSWSA-N 0 0 214.290 0.796 10 0 BCAERN COC(=O)[C@H]1CN(Cc2cnns2)C[C@@H]1C ZINC000309301145 632910812 /nfs/dbraw/zinc/91/08/12/632910812.db2.gz TXLBXWALTPWPDK-CBAPKCEASA-N 0 0 241.316 0.779 10 0 BCAERN Nc1ccc(C(=O)NC[C@H](O)C(F)(F)F)nc1 ZINC000236341906 632922341 /nfs/dbraw/zinc/92/23/41/632922341.db2.gz IAHKTCVLSAYNLN-ZETCQYMHSA-N 0 0 249.192 0.317 10 0 BCAERN CCC[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000162223703 633024897 /nfs/dbraw/zinc/02/48/97/633024897.db2.gz MZHLUZJEWBLXAU-MRVPVSSYSA-N 0 0 226.280 0.706 10 0 BCAERN CC[C@@H](O)c1cn(Cc2nccn2CC)nn1 ZINC000162854171 633040909 /nfs/dbraw/zinc/04/09/09/633040909.db2.gz PXBWMVJKSUCMMV-SNVBAGLBSA-N 0 0 235.291 0.986 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)[N-]O[C@@H]1CCCCO1 ZINC000163242743 633051709 /nfs/dbraw/zinc/05/17/09/633051709.db2.gz YAZAYJXIAKZYMU-IVZWLZJFSA-N 0 0 230.308 0.934 10 0 BCAERN CO[C@H]1C[C@@H](NCc2ncn(C)n2)C12CCC2 ZINC000308349638 633235556 /nfs/dbraw/zinc/23/55/56/633235556.db2.gz CAJXQKDJGIDZFB-ZJUUUORDSA-N 0 0 236.319 0.862 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C(F)F ZINC000307050147 635981786 /nfs/dbraw/zinc/98/17/86/635981786.db2.gz QTQMULYPIBODSB-WHFBIAKZSA-N 0 0 206.192 0.035 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccnc(F)c1 ZINC000307604632 635990296 /nfs/dbraw/zinc/99/02/96/635990296.db2.gz WTDTXPGVOAIWLB-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H]1OCCN[C@@H]1c1nc(N(C)C)no1 ZINC000328500158 633773134 /nfs/dbraw/zinc/77/31/34/633773134.db2.gz WVNZMOMITXTTDH-RQJHMYQMSA-N 0 0 212.253 0.185 10 0 BCAERN CO[N-]C(=O)C[NH2+][C@@H]1CCc2ccccc21 ZINC000309903421 633918395 /nfs/dbraw/zinc/91/83/95/633918395.db2.gz IYYKBRQQUAPXRN-LLVKDONJSA-N 0 0 220.272 0.941 10 0 BCAERN Cc1cc(COC(=O)[C@H]2CNC(=O)C2)nc(C)n1 ZINC000185863453 634062562 /nfs/dbraw/zinc/06/25/62/634062562.db2.gz PQKFAIAVLRMIMY-SECBINFHSA-N 0 0 249.270 0.273 10 0 BCAERN CSC1(C(=O)N[C@H](C)[C@H](C)O)CC1 ZINC000308315498 634211414 /nfs/dbraw/zinc/21/14/14/634211414.db2.gz WLUFTFGRMMUQNC-RQJHMYQMSA-N 0 0 203.307 0.768 10 0 BCAERN Cc1ncc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])s1 ZINC000082372658 634226006 /nfs/dbraw/zinc/22/60/06/634226006.db2.gz LGHYAUNVJDAMSE-BQBZGAKWSA-N 0 0 212.274 0.839 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)OCCCC(N)=O ZINC000192241523 634226534 /nfs/dbraw/zinc/22/65/34/634226534.db2.gz OEVQXIYQYAYNIA-IUCAKERBSA-N 0 0 229.276 0.610 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1CO)[C@H]1CCOC1 ZINC000312689099 634259955 /nfs/dbraw/zinc/25/99/55/634259955.db2.gz XHNSMPFIYXZSFJ-GUBZILKMSA-N 0 0 213.277 0.300 10 0 BCAERN Cc1nc(N2CCn3ccnc3C2)cc(=O)[nH]1 ZINC000162855985 635143498 /nfs/dbraw/zinc/14/34/98/635143498.db2.gz ICJGKNCEDJFSFL-UHFFFAOYSA-N 0 0 231.259 0.707 10 0 BCAERN CCCCS(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000336655072 635202334 /nfs/dbraw/zinc/20/23/34/635202334.db2.gz OIDKAEFSRMPMHM-HTQZYQBOSA-N 0 0 209.311 0.475 10 0 BCAERN COc1cc(OC)nc(N[C@H](C)[C@H](C)O)n1 ZINC000336684901 635221255 /nfs/dbraw/zinc/22/12/55/635221255.db2.gz IDNQFPCOBKOWPL-RQJHMYQMSA-N 0 0 227.264 0.097 10 0 BCAERN COc1cc(OC)nc(N[C@@H](C)[C@H](C)O)n1 ZINC000336684898 635221406 /nfs/dbraw/zinc/22/14/06/635221406.db2.gz IDNQFPCOBKOWPL-BQBZGAKWSA-N 0 0 227.264 0.097 10 0 BCAERN O=C([C@@H]1CSC(=O)N1)N1CC[C@H](CCO)C1 ZINC000162957229 635241669 /nfs/dbraw/zinc/24/16/69/635241669.db2.gz JQRDWKZBANJMDE-SFYZADRCSA-N 0 0 244.316 0.042 10 0 BCAERN O=C([C@@H]1CSC(=O)N1)N1CC[C@@H](CCO)C1 ZINC000162957117 635242418 /nfs/dbraw/zinc/24/24/18/635242418.db2.gz JQRDWKZBANJMDE-YUMQZZPRSA-N 0 0 244.316 0.042 10 0 BCAERN Cc1nc2[nH]ccc2c(N[C@H](C)[C@@H](C)O)n1 ZINC000336778612 635289162 /nfs/dbraw/zinc/28/91/62/635289162.db2.gz LUKFQFQSOYWVDT-RNFRBKRXSA-N 0 0 220.276 0.869 10 0 BCAERN CCONC(=O)[C@@H]1CCC[C@@H]1C(=O)NOCC ZINC000179110257 636329927 /nfs/dbraw/zinc/32/99/27/636329927.db2.gz NYXJYSDDVYXYCW-DTORHVGOSA-N 0 0 244.291 0.538 10 0 BCAERN CCONC(=O)[C@H]1CCC[C@@H]1C(=O)NOCC ZINC000179110268 636330438 /nfs/dbraw/zinc/33/04/38/636330438.db2.gz NYXJYSDDVYXYCW-IUCAKERBSA-N 0 0 244.291 0.538 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)C1=COCCO1 ZINC000179231408 636761323 /nfs/dbraw/zinc/76/13/23/636761323.db2.gz DRQJYQRHDSDIAL-NXEZZACHSA-N 0 0 241.287 0.542 10 0 BCAERN CC(=O)CC(=O)OCCCOC(=O)CC(C)=O ZINC000034514373 636968427 /nfs/dbraw/zinc/96/84/27/636968427.db2.gz LIDCCJYZVQPSGS-UHFFFAOYSA-N 0 0 244.243 0.421 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CCC1CC1 ZINC000344895202 636996649 /nfs/dbraw/zinc/99/66/49/636996649.db2.gz DDVMQQBTOYMYQK-JGVFFNPUSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](NS(=O)(=O)CCC1CC1)[C@H](C)O ZINC000344895205 636996670 /nfs/dbraw/zinc/99/66/70/636996670.db2.gz DDVMQQBTOYMYQK-SFYZADRCSA-N 0 0 221.322 0.475 10 0 BCAERN CC(C)CCS(=O)(=O)N[C@H](C)[C@H](C)O ZINC000344881305 636996866 /nfs/dbraw/zinc/99/68/66/636996866.db2.gz DQQVAYONQCVJKP-BDAKNGLRSA-N 0 0 223.338 0.721 10 0 BCAERN CC(C)CCS(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000344881306 636997196 /nfs/dbraw/zinc/99/71/96/636997196.db2.gz DQQVAYONQCVJKP-DTWKUNHWSA-N 0 0 223.338 0.721 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1cncc(F)c1 ZINC000344922105 637003062 /nfs/dbraw/zinc/00/30/62/637003062.db2.gz VDKXIDLBFNMRTI-NKWVEPMBSA-N 0 0 248.279 0.268 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CCOCC(F)F ZINC000346359222 637088515 /nfs/dbraw/zinc/08/85/15/637088515.db2.gz AKUGAXUDRABHEG-RNFRBKRXSA-N 0 0 225.235 0.544 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@@H](C)[C@@H](C)O ZINC000346359205 637089232 /nfs/dbraw/zinc/08/92/32/637089232.db2.gz AGUPNXBVHUIDJW-XKSSXDPKSA-N 0 0 203.282 0.687 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@@H](C)O)cn1 ZINC000346375213 637090633 /nfs/dbraw/zinc/09/06/33/637090633.db2.gz AYKSBCXAXJKSQO-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cncc(F)c1 ZINC000346372860 637092386 /nfs/dbraw/zinc/09/23/86/637092386.db2.gz HCZLTFKAMHYNNG-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H](C)[C@@H](C)O ZINC000346372759 637092584 /nfs/dbraw/zinc/09/25/84/637092584.db2.gz GYOVSMZYZZWGQF-LURQLKTLSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CC[C@@H]1CCOC1 ZINC000346381181 637095529 /nfs/dbraw/zinc/09/55/29/637095529.db2.gz DCAKYVGMTLGPQZ-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN Cc1[nH]nc(C(=O)N[C@H](C)[C@H](C)O)c1C ZINC000346393564 637103669 /nfs/dbraw/zinc/10/36/69/637103669.db2.gz WJUZTAFXKBUOAI-SFYZADRCSA-N 0 0 211.265 0.526 10 0 BCAERN Cc1nc(C)c(C(=O)N[C@@H](C)[C@H](C)O)o1 ZINC000346413520 637110691 /nfs/dbraw/zinc/11/06/91/637110691.db2.gz QYOCBEVEOHQHAR-FSPLSTOPSA-N 0 0 212.249 0.791 10 0 BCAERN COC[C@H](C)CC(=O)N[C@H](C)[C@@H](C)O ZINC000346415136 637111834 /nfs/dbraw/zinc/11/18/34/637111834.db2.gz RQLZZWVKSCANHH-IWSPIJDZSA-N 0 0 203.282 0.545 10 0 BCAERN COc1ncccc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346424154 637114164 /nfs/dbraw/zinc/11/41/64/637114164.db2.gz BXFWDZSWTXFPQL-JGVFFNPUSA-N 0 0 224.260 0.589 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@@H](C)[C@H](C)O ZINC000346429188 637122805 /nfs/dbraw/zinc/12/28/05/637122805.db2.gz YNDZMUPOGDSKRV-VGMNWLOBSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cccc(O)c1 ZINC000346430001 637123636 /nfs/dbraw/zinc/12/36/36/637123636.db2.gz DGWDXLFSPJVWBK-YUMQZZPRSA-N 0 0 209.245 0.891 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1cccc(O)c1 ZINC000346431544 637129873 /nfs/dbraw/zinc/12/98/73/637129873.db2.gz FBBXNHBKZKICFP-DTWKUNHWSA-N 0 0 223.272 0.820 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cn1cnc2ccccc21 ZINC000346437948 637137107 /nfs/dbraw/zinc/13/71/07/637137107.db2.gz XMUOBEWZHVMCKT-UWVGGRQHSA-N 0 0 247.298 0.922 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1ccncc1 ZINC000346438784 637137193 /nfs/dbraw/zinc/13/71/93/637137193.db2.gz YANOJQQRSSMKTQ-IUCAKERBSA-N 0 0 208.261 0.510 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@H](C)[C@H](C)O)C1 ZINC000346452005 637141429 /nfs/dbraw/zinc/14/14/29/637141429.db2.gz FEZJTCNLROWKKR-YWVKMMECSA-N 0 0 242.319 0.130 10 0 BCAERN Cc1noc(C)c1CC(=O)N[C@H](C)[C@@H](C)O ZINC000346469550 637145251 /nfs/dbraw/zinc/14/52/51/637145251.db2.gz QIZCUHBQVFXJPO-HTRCEHHLSA-N 0 0 226.276 0.719 10 0 BCAERN Cc1noc(C)c1CC(=O)N[C@@H](C)[C@H](C)O ZINC000346469553 637145617 /nfs/dbraw/zinc/14/56/17/637145617.db2.gz QIZCUHBQVFXJPO-XPUUQOCRSA-N 0 0 226.276 0.719 10 0 BCAERN Cc1cnc(C(=O)N[C@H](C)[C@@H](C)O)cn1 ZINC000346505785 637159285 /nfs/dbraw/zinc/15/92/85/637159285.db2.gz NDIQGBIGVAFZEG-HTQZYQBOSA-N 0 0 209.249 0.284 10 0 BCAERN Cc1ncccc1C(=O)N[C@H](C)[C@H](C)O ZINC000346524270 637164850 /nfs/dbraw/zinc/16/48/50/637164850.db2.gz SSDJCNVTJLINIA-APPZFPTMSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@H](C)O)c(=O)[nH]1 ZINC000346543082 637165657 /nfs/dbraw/zinc/16/56/57/637165657.db2.gz ZOPWXXNLTPTCOX-SFYZADRCSA-N 0 0 224.260 0.595 10 0 BCAERN CNC(=O)c1cc(N2CCC[C@@H]2CO)ccn1 ZINC000042434617 637246166 /nfs/dbraw/zinc/24/61/66/637246166.db2.gz RGSHIEJCHXKFRI-SNVBAGLBSA-N 0 0 235.287 0.402 10 0 BCAERN CNC(=O)c1cc(N2CCC[C@H]2CO)ccn1 ZINC000042434618 637246832 /nfs/dbraw/zinc/24/68/32/637246832.db2.gz RGSHIEJCHXKFRI-JTQLQIEISA-N 0 0 235.287 0.402 10 0 BCAERN C[C@@H](Cn1cccn1)NC(=O)n1ccnc1 ZINC000042542413 637279804 /nfs/dbraw/zinc/27/98/04/637279804.db2.gz CERXCAXRKNONGO-VIFPVBQESA-N 0 0 219.248 0.726 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)[N-]OCC(F)(F)F ZINC000149260175 638271077 /nfs/dbraw/zinc/27/10/77/638271077.db2.gz UHDNKEIZLQGTAG-PHDIDXHHSA-N 0 0 228.214 0.970 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909165134 639165847 /nfs/dbraw/zinc/16/58/47/639165847.db2.gz BSRSITPSJDYVQH-DBIOUOCHSA-N 0 0 249.314 0.720 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909165137 639166307 /nfs/dbraw/zinc/16/63/07/639166307.db2.gz BSRSITPSJDYVQH-GWOFURMSSA-N 0 0 249.314 0.720 10 0 BCAERN O=C(CCC1CC1)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909171356 639168420 /nfs/dbraw/zinc/16/84/20/639168420.db2.gz MBSUOECLTITVTD-NTZNESFSSA-N 0 0 249.314 0.864 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2nncn2C)C1 ZINC000150163827 639382077 /nfs/dbraw/zinc/38/20/77/639382077.db2.gz YTPYUACCMPTHIL-SNVBAGLBSA-N 0 0 222.292 0.616 10 0 BCAERN CO[C@H]1C[C@@H](C(=O)Nc2conc2C)N(C)C1 ZINC000911675044 639718020 /nfs/dbraw/zinc/71/80/20/639718020.db2.gz YMBDQRANVJZSNO-WPRPVWTQSA-N 0 0 239.275 0.641 10 0 BCAERN O=C([C@H]1CCC=CO1)N1CC[C@H](n2ccnn2)C1 ZINC000911830386 639842512 /nfs/dbraw/zinc/84/25/12/639842512.db2.gz LIKBOLPFNYOSDP-WDEREUQCSA-N 0 0 248.286 0.744 10 0 BCAERN C[C@H](C(N)=O)N1CC[C@H](n2cc(C3CC3)nn2)C1 ZINC000931117381 640068371 /nfs/dbraw/zinc/06/83/71/640068371.db2.gz WPWYTJVIXZBOCF-SCZZXKLOSA-N 0 0 249.318 0.276 10 0 BCAERN CCc1nc(-c2cnn(C)c2N)n(C)n1 ZINC000054696964 640306404 /nfs/dbraw/zinc/30/64/04/640306404.db2.gz FHKKDVXIIPFRKP-UHFFFAOYSA-N 0 0 206.253 0.360 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N[C@H](C)[C@@H](C)O ZINC000346378031 711487315 /nfs/dbraw/zinc/48/73/15/711487315.db2.gz BWVOHOKPTBXJTA-HZGVNTEJSA-N 0 0 225.292 0.536 10 0 BCAERN O=C(NCC1(O)CCCC1)N1CCOCC1 ZINC000036110463 640342625 /nfs/dbraw/zinc/34/26/25/640342625.db2.gz RSAIUDUYIKNFDF-UHFFFAOYSA-N 0 0 228.292 0.333 10 0 BCAERN CCCCS(=O)(=O)N[C@H]1CN2CCC1CC2 ZINC000222589889 640493399 /nfs/dbraw/zinc/49/33/99/640493399.db2.gz UDEALPIXONGAGI-NSHDSACASA-N 0 0 246.376 0.800 10 0 BCAERN CON(C)C(=O)c1cnc2nsnc2c1 ZINC000222611204 640495750 /nfs/dbraw/zinc/49/57/50/640495750.db2.gz IHLHLUDPMNSGQW-UHFFFAOYSA-N 0 0 224.245 0.720 10 0 BCAERN CCn1nccc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000164959059 640522654 /nfs/dbraw/zinc/52/26/54/640522654.db2.gz OSPWNDJAOWBFCY-JGVFFNPUSA-N 0 0 209.249 0.291 10 0 BCAERN CON(C)C(=O)c1ccc(-n2cnnc2)nc1 ZINC000223060422 640527742 /nfs/dbraw/zinc/52/77/42/640527742.db2.gz QLGLEOAIEZRXQL-UHFFFAOYSA-N 0 0 233.231 0.296 10 0 BCAERN COC(=O)[C@H]1CCCN(c2cc(=O)[nH]cn2)C1 ZINC000165259182 640550005 /nfs/dbraw/zinc/55/00/05/640550005.db2.gz QEFYUSNMZSHKNF-QMMMGPOBSA-N 0 0 237.259 0.159 10 0 BCAERN COC(=O)[C@](C)(Cn1ccnc1)NC(C)C ZINC000045432231 640556385 /nfs/dbraw/zinc/55/63/85/640556385.db2.gz PYLLVKPIMSDAFE-NSHDSACASA-N 0 0 225.292 0.813 10 0 BCAERN CCC[NH2+][C@H](Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433516 640556454 /nfs/dbraw/zinc/55/64/54/640556454.db2.gz UVDVVKWZKKDLBY-SNVBAGLBSA-N 0 0 225.292 0.953 10 0 BCAERN COC(=O)[C@H](Cn1ccnc1C)NC(C)C ZINC000045432851 640556969 /nfs/dbraw/zinc/55/69/69/640556969.db2.gz PLMPLBFRNXCZSK-JTQLQIEISA-N 0 0 225.292 0.731 10 0 BCAERN CCOC(=O)[C@@H](Cn1cccn1)NC1CC1 ZINC000045434524 640557067 /nfs/dbraw/zinc/55/70/67/640557067.db2.gz ALIYHHIECVGWSP-SNVBAGLBSA-N 0 0 223.276 0.567 10 0 BCAERN CCN[C@@](C)(Cn1cc(C)cn1)C(=O)OC ZINC000045436379 640559881 /nfs/dbraw/zinc/55/98/81/640559881.db2.gz RLDQCSAIOLXGMH-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN Cc1nc(C)n(C[C@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000045459524 640563580 /nfs/dbraw/zinc/56/35/80/640563580.db2.gz YVMQPJXKWUXXCV-VIFPVBQESA-N 0 0 224.264 0.100 10 0 BCAERN C[C@@H]1CN(c2cc(=O)[nH]cn2)C[C@@H](C)O1 ZINC000165374956 640564595 /nfs/dbraw/zinc/56/45/95/640564595.db2.gz YVUYLEIRRSRHGA-HTQZYQBOSA-N 0 0 209.249 0.384 10 0 BCAERN C[NH2+][C@](C)(CCn1nc(C)nc1C)C(=O)[O-] ZINC000045459714 640564708 /nfs/dbraw/zinc/56/47/08/640564708.db2.gz APDIFROXJLELTM-SNVBAGLBSA-N 0 0 226.280 0.348 10 0 BCAERN Cc1nc(C)n(CCC[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000045459610 640565091 /nfs/dbraw/zinc/56/50/91/640565091.db2.gz BZUYQCFPYURNGQ-SNVBAGLBSA-N 0 0 226.280 0.477 10 0 BCAERN COC(=O)[C@@H](N)Cn1ccc(C(F)(F)F)n1 ZINC000045459968 640567737 /nfs/dbraw/zinc/56/77/37/640567737.db2.gz BDQAYTSDLJANDE-YFKPBYRVSA-N 0 0 237.181 0.402 10 0 BCAERN CCc1nccn1CC[C@](C)([NH2+]C)C(=O)[O-] ZINC000045460641 640568057 /nfs/dbraw/zinc/56/80/57/640568057.db2.gz ITPWUTDHBUOCAX-NSHDSACASA-N 0 0 225.292 0.898 10 0 BCAERN CNC(=O)CCn1ncc2c1c(C)nn2C ZINC000223861691 640590388 /nfs/dbraw/zinc/59/03/88/640590388.db2.gz FJHNNNPCJXUGBY-UHFFFAOYSA-N 0 0 221.264 0.214 10 0 BCAERN Cn1nc([C@H]2CCCCS2(=O)=O)cc1N ZINC000167746251 640745148 /nfs/dbraw/zinc/74/51/48/640745148.db2.gz OWBSLGBEUVLEIY-MRVPVSSYSA-N 0 0 229.305 0.642 10 0 BCAERN COc1ccccc1CN1CCOC[C@@H]1CO ZINC000168773902 640824768 /nfs/dbraw/zinc/82/47/68/640824768.db2.gz VJLCULDOVGFGRC-LBPRGKRZSA-N 0 0 237.299 0.888 10 0 BCAERN CCc1nn(C)cc1-c1cc(N)n(C)n1 ZINC000227551226 640840793 /nfs/dbraw/zinc/84/07/93/640840793.db2.gz KYMVETXKWMYFRA-UHFFFAOYSA-N 0 0 205.265 0.965 10 0 BCAERN C/C=C/C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000087263287 640866481 /nfs/dbraw/zinc/86/64/81/640866481.db2.gz YVYXFIHBRPQLIV-HYNBTVFTSA-N 0 0 211.261 0.830 10 0 BCAERN CCCOCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228302527 640868686 /nfs/dbraw/zinc/86/86/86/640868686.db2.gz VVPUZCDKIMSXCZ-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN CCOC(=O)[C@H](C)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228699069 640890221 /nfs/dbraw/zinc/89/02/21/640890221.db2.gz GVDNWVHBWVZBOI-UTLUCORTSA-N 0 0 243.303 0.679 10 0 BCAERN CCOC(=O)NCC(=O)N[C@@H]1C[C@@H]1C ZINC000170807525 640924794 /nfs/dbraw/zinc/92/47/94/640924794.db2.gz GNUSLGURBUXBEU-NKWVEPMBSA-N 0 0 200.238 0.257 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H]1C[C@@H]1C ZINC000170807528 640924977 /nfs/dbraw/zinc/92/49/77/640924977.db2.gz GNUSLGURBUXBEU-BQBZGAKWSA-N 0 0 200.238 0.257 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H]1C[C@H]1C ZINC000170807532 640925377 /nfs/dbraw/zinc/92/53/77/640925377.db2.gz GNUSLGURBUXBEU-RQJHMYQMSA-N 0 0 200.238 0.257 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCC1CC1)C(C)C ZINC000170977068 640944670 /nfs/dbraw/zinc/94/46/70/640944670.db2.gz MTAIYPMZKZCKSJ-SECBINFHSA-N 0 0 228.292 0.893 10 0 BCAERN C[C@@H](O)C1CN(c2ccc(C=O)cn2)C1 ZINC000675064047 640959127 /nfs/dbraw/zinc/95/91/27/640959127.db2.gz HIEYUVBFLMKRFC-MRVPVSSYSA-N 0 0 206.245 0.711 10 0 BCAERN CC(C)CCOCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171489186 640980223 /nfs/dbraw/zinc/98/02/23/640980223.db2.gz YXPJFDXEBISYCE-SNVBAGLBSA-N 0 0 243.303 0.728 10 0 BCAERN CC(C)CCOCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171489189 640981108 /nfs/dbraw/zinc/98/11/08/640981108.db2.gz YXPJFDXEBISYCE-JTQLQIEISA-N 0 0 243.303 0.728 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCCNC(=O)C1 ZINC000230170660 641032049 /nfs/dbraw/zinc/03/20/49/641032049.db2.gz XTHJQJOMISETMB-ZJUUUORDSA-N 0 0 224.304 0.771 10 0 BCAERN O[C@H](CN1CCOCC1)c1cccnc1 ZINC000062355484 641041509 /nfs/dbraw/zinc/04/15/09/641041509.db2.gz RQCSPGHXATUNOK-LLVKDONJSA-N 0 0 208.261 0.447 10 0 BCAERN CC(C)[NH2+][C@@H](CCn1cccn1)C(=O)[O-] ZINC000062535642 641057885 /nfs/dbraw/zinc/05/78/85/641057885.db2.gz IUUWZRALYBTCFI-VIFPVBQESA-N 0 0 211.265 0.724 10 0 BCAERN CCOC(=O)[C@@H](CCn1cccn1)NC ZINC000062535607 641057908 /nfs/dbraw/zinc/05/79/08/641057908.db2.gz AZGMHMODVXEGNB-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN CCN[C@H](CCn1ccnc1)C(=O)OCC ZINC000062534878 641057917 /nfs/dbraw/zinc/05/79/17/641057917.db2.gz AKEICXBNBOVBQC-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN CC(C)[NH2+][C@@H](CCn1ccnc1)C(=O)[O-] ZINC000062534967 641058372 /nfs/dbraw/zinc/05/83/72/641058372.db2.gz NPHMYEBKZBBGGB-VIFPVBQESA-N 0 0 211.265 0.724 10 0 BCAERN CCC[NH2+][C@H](CCn1cncn1)C(=O)[O-] ZINC000062535707 641058999 /nfs/dbraw/zinc/05/89/99/641058999.db2.gz SRVZHCPQPAMCDI-MRVPVSSYSA-N 0 0 212.253 0.121 10 0 BCAERN Cc1cnn(CC[C@@H]([NH2+]C2CC2)C(=O)[O-])c1 ZINC000062535971 641059301 /nfs/dbraw/zinc/05/93/01/641059301.db2.gz PTEKSPJWEKOBBH-SNVBAGLBSA-N 0 0 223.276 0.787 10 0 BCAERN [NH3+][C@@H](CCn1ncc2ccccc21)C(=O)[O-] ZINC000062537862 641059496 /nfs/dbraw/zinc/05/94/96/641059496.db2.gz JHCPCLVCWUSKPB-VIFPVBQESA-N 0 0 219.244 0.838 10 0 BCAERN CCc1nccn1CC[C@H](NC)C(=O)OC ZINC000062537356 641060374 /nfs/dbraw/zinc/06/03/74/641060374.db2.gz NTXKRTMRXRAQEG-VIFPVBQESA-N 0 0 225.292 0.597 10 0 BCAERN CC[NH2+][C@@H](CCn1cc(C)cn1)C(=O)[O-] ZINC000062535942 641060387 /nfs/dbraw/zinc/06/03/87/641060387.db2.gz DZYPIAQBZIVKRM-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NC1CCCC1 ZINC000062618502 641064984 /nfs/dbraw/zinc/06/49/84/641064984.db2.gz NQMZLXBODRDKDR-MRVPVSSYSA-N 0 0 212.249 0.496 10 0 BCAERN CC(C)CCNC(=O)[C@H]1COC(=O)N1C ZINC000062634284 641066632 /nfs/dbraw/zinc/06/66/32/641066632.db2.gz JYVFYIVWBZAQTJ-MRVPVSSYSA-N 0 0 214.265 0.599 10 0 BCAERN CCCCCNC(=O)[C@H]1COC(=O)N1C ZINC000062634341 641066895 /nfs/dbraw/zinc/06/68/95/641066895.db2.gz MIELOBPIGBOGLR-MRVPVSSYSA-N 0 0 214.265 0.743 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NC(C)(C)C ZINC000062634155 641067245 /nfs/dbraw/zinc/06/72/45/641067245.db2.gz XKMJIXLDIXEHJM-ZCFIWIBFSA-N 0 0 200.238 0.352 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@@H]2COC(=O)N2C)C1 ZINC000062634599 641067634 /nfs/dbraw/zinc/06/76/34/641067634.db2.gz JDUYRGUFQSXKOD-IUCAKERBSA-N 0 0 226.276 0.696 10 0 BCAERN COC[C@H](C)NC(=S)NC1CC(OC)C1 ZINC000230688360 641087878 /nfs/dbraw/zinc/08/78/78/641087878.db2.gz OSDOITNIZOQVHQ-UEJVZZJDSA-N 0 0 232.349 0.663 10 0 BCAERN COC1CC(NC(=O)c2cncc(O)c2)C1 ZINC000230725664 641091758 /nfs/dbraw/zinc/09/17/58/641091758.db2.gz MACCXZFDRKTYFZ-UHFFFAOYSA-N 0 0 222.244 0.694 10 0 BCAERN O=C(NCCSCCCO)n1ccnc1 ZINC000230794966 641094991 /nfs/dbraw/zinc/09/49/91/641094991.db2.gz NHPCPCZVSBHMDC-UHFFFAOYSA-N 0 0 229.305 0.556 10 0 BCAERN C[C@@H](O)C1CCN(CN2C[C@H](C)CC2=O)CC1 ZINC000173359009 641173578 /nfs/dbraw/zinc/17/35/78/641173578.db2.gz KEDKUZIODVOKME-GHMZBOCLSA-N 0 0 240.347 0.905 10 0 BCAERN O=C(N[C@H]1CNC(=O)C1)N1CCCCC1 ZINC000232198405 641251205 /nfs/dbraw/zinc/25/12/05/641251205.db2.gz HQCCOMRSCMUJTF-MRVPVSSYSA-N 0 0 211.265 0.070 10 0 BCAERN O=C(N[C@@H]1CNC(=O)C1)N1CCCCC1 ZINC000232198402 641251448 /nfs/dbraw/zinc/25/14/48/641251448.db2.gz HQCCOMRSCMUJTF-QMMMGPOBSA-N 0 0 211.265 0.070 10 0 BCAERN CCn1cc(C(=O)NC[C@H](O)C(C)(C)C)nn1 ZINC000934770973 641263491 /nfs/dbraw/zinc/26/34/91/641263491.db2.gz OHXKENNASWKBTK-VIFPVBQESA-N 0 0 240.307 0.435 10 0 BCAERN CCN1CCO[C@@H](CNCc2ccon2)C1 ZINC000088053930 641292348 /nfs/dbraw/zinc/29/23/48/641292348.db2.gz GKBCJPXMLNUZBF-NSHDSACASA-N 0 0 225.292 0.485 10 0 BCAERN CCN1CCO[C@H](CNCc2ccon2)C1 ZINC000088053928 641293036 /nfs/dbraw/zinc/29/30/36/641293036.db2.gz GKBCJPXMLNUZBF-LLVKDONJSA-N 0 0 225.292 0.485 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2nnn(C)n2)C1 ZINC000232580430 641306433 /nfs/dbraw/zinc/30/64/33/641306433.db2.gz MXUKORFSRNSMTD-SECBINFHSA-N 0 0 223.280 0.011 10 0 BCAERN CC(C)[C@@H](C)S(=O)(=O)c1c[nH]nc1N ZINC000232732010 641397423 /nfs/dbraw/zinc/39/74/23/641397423.db2.gz CHKAMKLJUBTLAD-ZCFIWIBFSA-N 0 0 217.294 0.810 10 0 BCAERN COC(=O)NCCC(=O)N[C@H]1CCCC[C@H]1O ZINC000151927751 641482625 /nfs/dbraw/zinc/48/26/25/641482625.db2.gz QNVJHAZNNYXGEW-DTWKUNHWSA-N 0 0 244.291 0.152 10 0 BCAERN COC(=O)[C@@H]1CCC[N@@H+](CC(OC)OC)C1 ZINC000151990781 641502452 /nfs/dbraw/zinc/50/24/52/641502452.db2.gz AXVBIFZCPCFXPC-SECBINFHSA-N 0 0 231.292 0.490 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H](C)C(C)C ZINC000042467178 641552230 /nfs/dbraw/zinc/55/22/30/641552230.db2.gz QHMZEHCRKHXVJD-MRVPVSSYSA-N 0 0 216.281 0.893 10 0 BCAERN CC(C)n1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000232773676 641571611 /nfs/dbraw/zinc/57/16/11/641571611.db2.gz CUYOGPXEOAMCDE-NXEZZACHSA-N 0 0 223.276 0.852 10 0 BCAERN CC[NH2+][C@](C)(CCCn1cncn1)C(=O)[O-] ZINC000045435779 641612148 /nfs/dbraw/zinc/61/21/48/641612148.db2.gz HDAPXOBRRJISBE-SNVBAGLBSA-N 0 0 226.280 0.511 10 0 BCAERN CCCN[C@@](C)(Cn1cncn1)C(=O)OC ZINC000045435808 641612655 /nfs/dbraw/zinc/61/26/55/641612655.db2.gz PVBIVGMGCYJHOM-JTQLQIEISA-N 0 0 226.280 0.209 10 0 BCAERN CN[C@@](C)(CCCn1cncn1)C(=O)OC ZINC000045435465 641613130 /nfs/dbraw/zinc/61/31/30/641613130.db2.gz IWRNDHZFIDPMMJ-JTQLQIEISA-N 0 0 226.280 0.209 10 0 BCAERN CC(C)[NH2+][C@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435856 641613253 /nfs/dbraw/zinc/61/32/53/641613253.db2.gz UKPPOEIFYOKJRL-SNVBAGLBSA-N 0 0 226.280 0.510 10 0 BCAERN O=C(NCCC1CCC1)[C@@H]1COCCN1 ZINC000158295751 641629321 /nfs/dbraw/zinc/62/93/21/641629321.db2.gz WCUQLMQCSMQLQM-JTQLQIEISA-N 0 0 212.293 0.281 10 0 BCAERN COC[C@@H](C)C(=O)OC1CCOCC1 ZINC000158448283 641636119 /nfs/dbraw/zinc/63/61/19/641636119.db2.gz IOTHDGBRFOLZEE-MRVPVSSYSA-N 0 0 202.250 0.991 10 0 BCAERN CC(=O)[C@@H]1C[C@H](C(=O)O[C@H](C)C(N)=O)C1(C)C ZINC000158720031 641645171 /nfs/dbraw/zinc/64/51/71/641645171.db2.gz ZKXVSWKYGQUIKZ-HRDYMLBCSA-N 0 0 241.287 0.655 10 0 BCAERN OC[C@H]1COCCN1c1cncc(Cl)n1 ZINC000159129535 641666128 /nfs/dbraw/zinc/66/61/28/641666128.db2.gz KIBVQHBYVVEXIA-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN O=C(CC1CCCC1)N1CCOC[C@@H]1CO ZINC000159147940 641667465 /nfs/dbraw/zinc/66/74/65/641667465.db2.gz FTZIBPSAUNNUJT-NSHDSACASA-N 0 0 227.304 0.786 10 0 BCAERN CO[C@@H](C)CCC(=O)N1CCOC[C@@H]1CO ZINC000159141583 641667936 /nfs/dbraw/zinc/66/79/36/641667936.db2.gz QPCWKFWIEBSJKW-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159153909 641668126 /nfs/dbraw/zinc/66/81/26/641668126.db2.gz FSMMAFCCDASPJD-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CO[C@@H](C)CCC(=O)N1CCOC[C@H]1CO ZINC000159141836 641668787 /nfs/dbraw/zinc/66/87/87/641668787.db2.gz QPCWKFWIEBSJKW-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@@H]1CO)C1CC1 ZINC000159172043 641670528 /nfs/dbraw/zinc/67/05/28/641670528.db2.gz IUPGYTQQNVZZCN-WPRPVWTQSA-N 0 0 213.277 0.252 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N1CCOC[C@@H]1CO ZINC000232813567 641691785 /nfs/dbraw/zinc/69/17/85/641691785.db2.gz HNCSRXHOPLEVTL-DTWKUNHWSA-N 0 0 213.277 0.252 10 0 BCAERN Cc1n[nH]nc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000188384442 641754616 /nfs/dbraw/zinc/75/46/16/641754616.db2.gz YGESSKWITCBVRZ-RNFRBKRXSA-N 0 0 224.264 0.363 10 0 BCAERN CCS(=O)(=O)CCNC(=O)N[C@@H]1C[C@@H]1C ZINC000076038125 641788771 /nfs/dbraw/zinc/78/87/71/641788771.db2.gz GUHOAPAZQNOUAU-JGVFFNPUSA-N 0 0 234.321 0.129 10 0 BCAERN CCS(=O)(=O)CCNC(=O)N[C@H]1C[C@H]1C ZINC000076038130 641789454 /nfs/dbraw/zinc/78/94/54/641789454.db2.gz GUHOAPAZQNOUAU-SFYZADRCSA-N 0 0 234.321 0.129 10 0 BCAERN CCS(=O)(=O)CCNC(=O)N[C@H]1C[C@@H]1C ZINC000076038127 641789809 /nfs/dbraw/zinc/78/98/09/641789809.db2.gz GUHOAPAZQNOUAU-YUMQZZPRSA-N 0 0 234.321 0.129 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCCOC(N)=O ZINC000189970020 641827786 /nfs/dbraw/zinc/82/77/86/641827786.db2.gz RZIVVZNBCLAHLX-JGVFFNPUSA-N 0 0 230.264 0.013 10 0 BCAERN CCONC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000190067009 641832598 /nfs/dbraw/zinc/83/25/98/641832598.db2.gz OPWHZOWXTYZNKA-SFYZADRCSA-N 0 0 202.254 0.208 10 0 BCAERN CCOC(=O)NNC(=O)[C@H]1CCCO[C@H]1C ZINC000190374648 641861048 /nfs/dbraw/zinc/86/10/48/641861048.db2.gz NWGJQZHCISGAQH-YUMQZZPRSA-N 0 0 230.264 0.579 10 0 BCAERN COC(=O)NCC(=O)N[C@H](C)C1CC1 ZINC000077569723 641865834 /nfs/dbraw/zinc/86/58/34/641865834.db2.gz PDKPRKBZENEXRS-ZCFIWIBFSA-N 0 0 200.238 0.257 10 0 BCAERN Cc1nonc1CNC[C@H](O)C(C)(C)C ZINC000324478594 641876226 /nfs/dbraw/zinc/87/62/26/641876226.db2.gz IITFNINYCZGNBU-VIFPVBQESA-N 0 0 213.281 0.875 10 0 BCAERN Cc1ccn(C)c1C(=O)N1CCCS1(=O)=O ZINC000190647330 641878531 /nfs/dbraw/zinc/87/85/31/641878531.db2.gz JLQGEPRTQFCLGJ-UHFFFAOYSA-N 0 0 242.300 0.509 10 0 BCAERN COCCOC(=O)NC[C@@H](O)C(C)(C)C ZINC000324597948 641881409 /nfs/dbraw/zinc/88/14/09/641881409.db2.gz HPGVRPIOJLMLQB-MRVPVSSYSA-N 0 0 219.281 0.766 10 0 BCAERN CC(C)n1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000232864218 641884843 /nfs/dbraw/zinc/88/48/43/641884843.db2.gz CUYOGPXEOAMCDE-VHSXEESVSA-N 0 0 223.276 0.852 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(C)OCCCO2)O1 ZINC000191148755 641904377 /nfs/dbraw/zinc/90/43/77/641904377.db2.gz VHUFMHXNHKVWOO-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN CC(C)COCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000191457856 641921421 /nfs/dbraw/zinc/92/14/21/641921421.db2.gz LDRRJMPLFUSDQK-VIFPVBQESA-N 0 0 229.276 0.338 10 0 BCAERN CC(C)(C)[C@@H](C#N)OC(=O)[C@@H]1CNC(=O)C1 ZINC000154516809 642118365 /nfs/dbraw/zinc/11/83/65/642118365.db2.gz QRXYDQZCPNRXFC-JGVFFNPUSA-N 0 0 224.260 0.604 10 0 BCAERN COC(=O)NCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000308140949 642458905 /nfs/dbraw/zinc/45/89/05/642458905.db2.gz IOPGAMNZMAQCCE-AYMMMOKOSA-N 0 0 226.276 0.505 10 0 BCAERN OC[C@@H](O)CSCOC1CCCC1 ZINC000308167436 642475830 /nfs/dbraw/zinc/47/58/30/642475830.db2.gz ZXGUCNZEQHCKKY-MRVPVSSYSA-N 0 0 206.307 0.990 10 0 BCAERN C[C@H]1CN(CCN2CCOC2=O)C[C@H](C)O1 ZINC000253602724 642665748 /nfs/dbraw/zinc/66/57/48/642665748.db2.gz DYXRIHUCIAMAJA-UWVGGRQHSA-N 0 0 228.292 0.548 10 0 BCAERN CCS(=O)(=O)CCNC(=O)OC(C)C ZINC000233807394 642701141 /nfs/dbraw/zinc/70/11/41/642701141.db2.gz KYXKQQZSEBXKAL-UHFFFAOYSA-N 0 0 223.294 0.556 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCc1nnc[nH]1 ZINC000233939689 642711164 /nfs/dbraw/zinc/71/11/64/642711164.db2.gz DBOPXCTXPRVXSX-IUCAKERBSA-N 0 0 238.291 0.279 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](CO)CCOC ZINC000305900973 642711865 /nfs/dbraw/zinc/71/18/65/642711865.db2.gz BKEJXASHOXBMNM-VWYCJHECSA-N 0 0 245.319 0.315 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)C(OC)OC ZINC000233942092 642713403 /nfs/dbraw/zinc/71/34/03/642713403.db2.gz BOVLTRCUXSYJFL-GUBZILKMSA-N 0 0 245.319 0.925 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](C(N)=O)CO1 ZINC000306416950 642742366 /nfs/dbraw/zinc/74/23/66/642742366.db2.gz XIHKSIXULKYOJW-SFYZADRCSA-N 0 0 244.291 0.402 10 0 BCAERN CNC(=O)[C@H](NCC(=O)OCC(C)C)C(C)C ZINC000181507549 642878223 /nfs/dbraw/zinc/87/82/23/642878223.db2.gz KIPHVXBVIKKRNK-LLVKDONJSA-N 0 0 244.335 0.546 10 0 BCAERN CCCc1nccn1C[C@@H](NC)C(=O)OC ZINC000069964598 642943281 /nfs/dbraw/zinc/94/32/81/642943281.db2.gz XEGVVBVDWNFLBT-SECBINFHSA-N 0 0 225.292 0.597 10 0 BCAERN COCC(=O)N[C@@H]1CCC[C@@H]1n1ccnc1 ZINC000070254135 643001714 /nfs/dbraw/zinc/00/17/14/643001714.db2.gz PYGOAARZCAQNOD-ZJUUUORDSA-N 0 0 223.276 0.739 10 0 BCAERN COC[C@H](C)C(=O)OCCCS(C)(=O)=O ZINC000170906065 643069053 /nfs/dbraw/zinc/06/90/53/643069053.db2.gz LDTLDGCFQQPVBH-QMMMGPOBSA-N 0 0 238.305 0.247 10 0 BCAERN CN[C@@H](CCn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704354 643063064 /nfs/dbraw/zinc/06/30/64/643063064.db2.gz WVWKPKFQTJUHOS-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CO[C@H](C)C(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000175281674 643088974 /nfs/dbraw/zinc/08/89/74/643088974.db2.gz NBAPKKJMEVLPEO-YIZRAAEISA-N 0 0 202.250 0.990 10 0 BCAERN N#CC1(COC(=O)[C@@H]2CNC(=O)C2)CCC1 ZINC000183905642 643180832 /nfs/dbraw/zinc/18/08/32/643180832.db2.gz HYHCEMKTOYUHIN-QMMMGPOBSA-N 0 0 222.244 0.360 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@H]1CC[C@@H](C)O1 ZINC000184110179 643194325 /nfs/dbraw/zinc/19/43/25/643194325.db2.gz DOVKKONBJJSELN-BWZBUEFSSA-N 0 0 216.233 0.659 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1cncs1 ZINC000184636337 643223349 /nfs/dbraw/zinc/22/33/49/643223349.db2.gz STAVNXMWITWFFZ-HTQZYQBOSA-N 0 0 241.268 0.995 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1cncs1 ZINC000184636350 643223634 /nfs/dbraw/zinc/22/36/34/643223634.db2.gz STAVNXMWITWFFZ-JGVFFNPUSA-N 0 0 241.268 0.995 10 0 BCAERN C[C@H]1C[C@H](O)CN(Cc2cnsn2)C1 ZINC000306991583 643334105 /nfs/dbraw/zinc/33/41/05/643334105.db2.gz VHXMCBSRHZGZBY-CBAPKCEASA-N 0 0 213.306 0.741 10 0 BCAERN CN(CCC[NH+](C)C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000082540140 643338405 /nfs/dbraw/zinc/33/84/05/643338405.db2.gz USQOYGCFKKOXAM-IUCAKERBSA-N 0 0 228.292 0.117 10 0 BCAERN CNS(=O)(=O)c1ccn(-c2ccccc2)n1 ZINC000757181791 643357812 /nfs/dbraw/zinc/35/78/12/643357812.db2.gz KBACNRBRMPRTOH-UHFFFAOYSA-N 0 0 237.284 0.780 10 0 BCAERN CC(=O)[C@H]1CCCN(CCS(C)(=O)=O)C1 ZINC000082644546 643359467 /nfs/dbraw/zinc/35/94/67/643359467.db2.gz XVWDTFWWWIUIBY-JTQLQIEISA-N 0 0 233.333 0.332 10 0 BCAERN Cc1nc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cs1 ZINC000757191212 643361972 /nfs/dbraw/zinc/36/19/72/643361972.db2.gz SCBPSFHBSSEYJD-BQBZGAKWSA-N 0 0 212.274 0.839 10 0 BCAERN Cc1nc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cs1 ZINC000757191215 643362159 /nfs/dbraw/zinc/36/21/59/643362159.db2.gz SCBPSFHBSSEYJD-RNFRBKRXSA-N 0 0 212.274 0.839 10 0 BCAERN Cc1nc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cs1 ZINC000757191214 643362794 /nfs/dbraw/zinc/36/27/94/643362794.db2.gz SCBPSFHBSSEYJD-NKWVEPMBSA-N 0 0 212.274 0.839 10 0 BCAERN COC[C@@H](C)n1cc(CS(N)(=O)=O)c(C)n1 ZINC000757196352 643365672 /nfs/dbraw/zinc/36/56/72/643365672.db2.gz RBJJUFCDJLNUNV-SSDOTTSWSA-N 0 0 247.320 0.187 10 0 BCAERN COC[C@H](C)n1cc(CS(N)(=O)=O)c(C)n1 ZINC000757196354 643366300 /nfs/dbraw/zinc/36/63/00/643366300.db2.gz RBJJUFCDJLNUNV-ZETCQYMHSA-N 0 0 247.320 0.187 10 0 BCAERN O=C([O-])[C@@H]1CCC[NH2+][C@H]1C1CCOCC1 ZINC000757211094 643371938 /nfs/dbraw/zinc/37/19/38/643371938.db2.gz JDEZPCFDAXCTCN-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN CC[NH2+][C@@](C)(C[C@H](C)n1cncn1)C(=O)[O-] ZINC000082800469 643382053 /nfs/dbraw/zinc/38/20/53/643382053.db2.gz VAEZXRQZHHFLER-WPRPVWTQSA-N 0 0 226.280 0.682 10 0 BCAERN Cc1noc(C)c1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000082950876 643391084 /nfs/dbraw/zinc/39/10/84/643391084.db2.gz MNJIEPGCVGDRIQ-SFYZADRCSA-N 0 0 210.233 0.679 10 0 BCAERN CNC(=S)NC[C@@H]1CCCC[C@@H]1O ZINC000307169078 643418587 /nfs/dbraw/zinc/41/85/87/643418587.db2.gz WYNXHAHXHFJHEG-YUMQZZPRSA-N 0 0 202.323 0.631 10 0 BCAERN CC[NH2+][C@](Cn1ccnc1)(C(=O)[O-])C1CC1 ZINC000068943060 643433266 /nfs/dbraw/zinc/43/32/66/643433266.db2.gz OBWHFXBRUGOFPS-NSHDSACASA-N 0 0 223.276 0.726 10 0 BCAERN Cc1ncn(C[C@]([NH3+])(C(=O)[O-])C2CC2)c1C ZINC000068943279 643433661 /nfs/dbraw/zinc/43/36/61/643433661.db2.gz JNBPKFDSCSSFCL-LLVKDONJSA-N 0 0 223.276 0.692 10 0 BCAERN CC(C)OC(=O)NC1COCCOC1 ZINC000307331743 643445503 /nfs/dbraw/zinc/44/55/03/643445503.db2.gz PPVSRFYHKHXMNO-UHFFFAOYSA-N 0 0 203.238 0.536 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)NOC)C1 ZINC000177618269 643446995 /nfs/dbraw/zinc/44/69/95/643446995.db2.gz APJVUPIBIVBDBO-MRVPVSSYSA-N 0 0 201.270 0.331 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)NOC)C1 ZINC000177618254 643448177 /nfs/dbraw/zinc/44/81/77/643448177.db2.gz APJVUPIBIVBDBO-QMMMGPOBSA-N 0 0 201.270 0.331 10 0 BCAERN CO[C@]1(C(=O)N2CCC(=O)[C@@H](C)C2)CCOC1 ZINC000356400162 643449262 /nfs/dbraw/zinc/44/92/62/643449262.db2.gz ZNBVWZMTVQGDTL-JOYOIKCWSA-N 0 0 241.287 0.229 10 0 BCAERN CCCc1nccn1C[C@](C)([NH2+]C)C(=O)[O-] ZINC000069964601 643451139 /nfs/dbraw/zinc/45/11/39/643451139.db2.gz WSJFPPNTESDIEE-NSHDSACASA-N 0 0 225.292 0.898 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CC(C)(O)C1 ZINC000234078069 643452229 /nfs/dbraw/zinc/45/22/29/643452229.db2.gz SFBPGGPNTSIOMR-DTWKUNHWSA-N 0 0 213.277 0.395 10 0 BCAERN CCOC(=O)[C@H](CCn1ccc(C)n1)NC ZINC000070686616 643466283 /nfs/dbraw/zinc/46/62/83/643466283.db2.gz WTQSDIOIIHSAOB-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCCCO ZINC000234089927 643470368 /nfs/dbraw/zinc/47/03/68/643470368.db2.gz HVHNOANBZZQELB-VHSXEESVSA-N 0 0 215.293 0.690 10 0 BCAERN Cc1c(N)n(C)nc1-c1cccc(=O)[nH]1 ZINC000235728254 643473091 /nfs/dbraw/zinc/47/30/91/643473091.db2.gz TWUYAIOGDBPXED-UHFFFAOYSA-N 0 0 204.233 0.666 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@@H](C)CO ZINC000234096751 643483834 /nfs/dbraw/zinc/48/38/34/643483834.db2.gz QHBVOCUHAFNKLM-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN CN[C@@](C)(C[C@@H](C)n1cncn1)C(=O)OC ZINC000082800460 643524789 /nfs/dbraw/zinc/52/47/89/643524789.db2.gz NZUHQWPNQLZNCS-SCZZXKLOSA-N 0 0 226.280 0.380 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cn[nH]c(=O)c1Cl ZINC000307630862 643546195 /nfs/dbraw/zinc/54/61/95/643546195.db2.gz YYSAMUVURFXXMN-CRCLSJGQSA-N 0 0 217.656 0.605 10 0 BCAERN Cc1noc(C)c1S(=O)(=O)N[C@H](C)[C@H](C)O ZINC000344918409 643550446 /nfs/dbraw/zinc/55/04/46/643550446.db2.gz RCWYKVXDORIICJ-VDTYLAMSSA-N 0 0 248.304 0.339 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)COc1ccccc1 ZINC000346386439 643558454 /nfs/dbraw/zinc/55/84/54/643558454.db2.gz GNEJGSTXBSVVAM-UWVGGRQHSA-N 0 0 223.272 0.951 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(C(N)=O)cc1 ZINC000346466214 643570043 /nfs/dbraw/zinc/57/00/43/643570043.db2.gz PESFTQWANZFXRV-YUMQZZPRSA-N 0 0 236.271 0.285 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CCc1ccccn1 ZINC000346512006 643575555 /nfs/dbraw/zinc/57/55/55/643575555.db2.gz PEELAINLLUAXAY-VHSXEESVSA-N 0 0 222.288 0.900 10 0 BCAERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)O)n(C)n1 ZINC000346507095 643575786 /nfs/dbraw/zinc/57/57/86/643575786.db2.gz NRCDCTSJSTVGQO-YUMQZZPRSA-N 0 0 211.265 0.228 10 0 BCAERN NC(=O)c1nc2n(n1)[C@H]1CCC[C@@H]1CN2 ZINC000236181250 643609826 /nfs/dbraw/zinc/60/98/26/643609826.db2.gz QSRLJMLCIXOENG-RITPCOANSA-N 0 0 207.237 0.144 10 0 BCAERN CCc1nc(CC)n(C[C@@H]([NH2+]C)C(=O)[O-])n1 ZINC000084065984 643643343 /nfs/dbraw/zinc/64/33/43/643643343.db2.gz UZZUWTQAZKKBAM-SSDOTTSWSA-N 0 0 226.280 0.076 10 0 BCAERN Nc1cn(CCCCCCO)ccc1=O ZINC000236339761 643650676 /nfs/dbraw/zinc/65/06/76/643650676.db2.gz ZDJBLZQYEDWVRD-UHFFFAOYSA-N 0 0 210.277 0.983 10 0 BCAERN O=C([O-])[C@H]1C[C@H](C2CCOCC2)CC[NH2+]1 ZINC000074141825 643651884 /nfs/dbraw/zinc/65/18/84/643651884.db2.gz VJNGIAOOOGSLKH-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](C2CCOCC2)CC[NH2+]1 ZINC000074141822 643652024 /nfs/dbraw/zinc/65/20/24/643652024.db2.gz VJNGIAOOOGSLKH-ZJUUUORDSA-N 0 0 213.277 0.866 10 0 BCAERN CCOC(=O)C(O)=C1C[C@H](C)OC1=O ZINC000196769114 643658399 /nfs/dbraw/zinc/65/83/99/643658399.db2.gz WVJWHAUEHRMXPP-WDSKDSINSA-N 0 0 200.190 0.070 10 0 BCAERN CNC(=O)c1cc(N[C@@H]2CCCNC2=O)ccn1 ZINC000050396660 643694709 /nfs/dbraw/zinc/69/47/09/643694709.db2.gz FCVJBKJQFVFJCJ-SECBINFHSA-N 0 0 248.286 0.132 10 0 BCAERN CNC(=O)c1cc(N[C@H]2CCCNC2=O)ccn1 ZINC000050396661 643695473 /nfs/dbraw/zinc/69/54/73/643695473.db2.gz FCVJBKJQFVFJCJ-VIFPVBQESA-N 0 0 248.286 0.132 10 0 BCAERN N[C@H](C(=O)N[C@H]1CCCNC1=O)c1ccccc1 ZINC000050397778 643695582 /nfs/dbraw/zinc/69/55/82/643695582.db2.gz AUGAUUCNSYMJHX-QWRGUYRKSA-N 0 0 247.298 0.081 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccnc(F)c1 ZINC000050397647 643695699 /nfs/dbraw/zinc/69/56/99/643695699.db2.gz DOMVXIVDTFOKPN-MRVPVSSYSA-N 0 0 237.234 0.229 10 0 BCAERN Cn1c(Cl)cnc1CN[C@@H]1CCCNC1=O ZINC000050396360 643698060 /nfs/dbraw/zinc/69/80/60/643698060.db2.gz WZOCSMYZFYGVRW-SSDOTTSWSA-N 0 0 242.710 0.442 10 0 BCAERN COCCN1C(=S)N=NC1c1cnccn1 ZINC000228213334 644060836 /nfs/dbraw/zinc/06/08/36/644060836.db2.gz OOGYWMSLEAXOQD-UHFFFAOYSA-N 0 0 237.288 0.670 10 0 BCAERN C[C@H](NC(=O)c1ccc(N)cn1)[C@@H]1CCCO1 ZINC000156777822 644131192 /nfs/dbraw/zinc/13/11/92/644131192.db2.gz AZENYWFZRUJLRT-KWQFWETISA-N 0 0 235.287 0.961 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N1CCCS1(=O)=O ZINC000192195402 644136822 /nfs/dbraw/zinc/13/68/22/644136822.db2.gz XLLUPBLZNHHRHH-BDAKNGLRSA-N 0 0 247.316 0.364 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCn1cccn1 ZINC000086547939 644147530 /nfs/dbraw/zinc/14/75/30/644147530.db2.gz XDULUBSWMIFHNR-ONGXEEELSA-N 0 0 223.276 0.855 10 0 BCAERN Cc1c([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cnn1C ZINC000086553082 644147895 /nfs/dbraw/zinc/14/78/95/644147895.db2.gz BYKRYULDRUMKLO-BDAKNGLRSA-N 0 0 209.249 0.116 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CCC[C@@H](n2cncn2)C1 ZINC000086604680 644155093 /nfs/dbraw/zinc/15/50/93/644155093.db2.gz YGNNRWRYWJWVIU-SCZZXKLOSA-N 0 0 224.264 0.436 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2ccnc2C)C1 ZINC000086626659 644156173 /nfs/dbraw/zinc/15/61/73/644156173.db2.gz CNFNKMAONFAPTB-ONGXEEELSA-N 0 0 223.276 0.959 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2ccnc2C)C1 ZINC000086626655 644156624 /nfs/dbraw/zinc/15/66/24/644156624.db2.gz CNFNKMAONFAPTB-MWLCHTKSSA-N 0 0 223.276 0.959 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2ccc(C)n2)C1 ZINC000086627213 644157423 /nfs/dbraw/zinc/15/74/23/644157423.db2.gz JOWLPBNVPQXCOM-GXSJLCMTSA-N 0 0 223.276 0.959 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2ccc(C)n2)C1 ZINC000086627210 644158284 /nfs/dbraw/zinc/15/82/84/644158284.db2.gz JOWLPBNVPQXCOM-MWLCHTKSSA-N 0 0 223.276 0.959 10 0 BCAERN CCOC(CSC[C@@H](O)CO)OCC ZINC000086661006 644161620 /nfs/dbraw/zinc/16/16/20/644161620.db2.gz YGAKKECRODOFFF-QMMMGPOBSA-N 0 0 224.322 0.472 10 0 BCAERN COC(=O)C[C@@](C)(N)c1nccs1 ZINC000086851600 644190137 /nfs/dbraw/zinc/19/01/37/644190137.db2.gz CKHZTWXSUAFTHY-MRVPVSSYSA-N 0 0 200.263 0.880 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@H]1CNC(=O)C1 ZINC000193212885 644223093 /nfs/dbraw/zinc/22/30/93/644223093.db2.gz AGLDXSUXFGVRPQ-IWSPIJDZSA-N 0 0 227.260 0.091 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+][C@H](C2CCOCC2)C1 ZINC000074141800 644264534 /nfs/dbraw/zinc/26/45/34/644264534.db2.gz FNAQUCAJCJCXNG-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN Cn1cc([C@H]2C[C@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000074155923 644272639 /nfs/dbraw/zinc/27/26/39/644272639.db2.gz COUOYPUGZZPXHG-VXNVDRBHSA-N 0 0 209.249 0.545 10 0 BCAERN Cn1cc([C@H]2CC[NH2+][C@H](C(=O)[O-])C2)cn1 ZINC000074156137 644273213 /nfs/dbraw/zinc/27/32/13/644273213.db2.gz NFRUUCBQRIACFN-CBAPKCEASA-N 0 0 209.249 0.340 10 0 BCAERN CN1CCN(Cc2ccc(C=O)o2)CC1 ZINC000074175648 644290773 /nfs/dbraw/zinc/29/07/73/644290773.db2.gz AEEAPDKDGYEYHT-UHFFFAOYSA-N 0 0 208.261 0.840 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@@H]2CCCOC2)C[C@H]1CO ZINC000194345214 644314739 /nfs/dbraw/zinc/31/47/39/644314739.db2.gz ZTSNIFDDDVOECU-WOPDTQHZSA-N 0 0 241.331 0.890 10 0 BCAERN CS(=O)(=O)N[C@@H]1CCC[C@@H]1n1ccnc1 ZINC000081569859 644333676 /nfs/dbraw/zinc/33/36/76/644333676.db2.gz BRJZHQKHTNNFDM-BDAKNGLRSA-N 0 0 229.305 0.526 10 0 BCAERN OC[C@@H](O)CSC[C@H](O)c1ccccc1 ZINC000082431688 644377767 /nfs/dbraw/zinc/37/77/67/644377767.db2.gz BKVNNXARBGNMAO-MNOVXSKESA-N 0 0 228.313 0.806 10 0 BCAERN CO[C@H](C)CC(=O)NC[C@H](C)N1CCOCC1 ZINC000195434130 644388295 /nfs/dbraw/zinc/38/82/95/644388295.db2.gz VYWSCILBZTWXMF-WDEREUQCSA-N 0 0 244.335 0.248 10 0 BCAERN CN(C)/C=C\C(=S)N1CCOCC1 ZINC000199109334 644469000 /nfs/dbraw/zinc/46/90/00/644469000.db2.gz YTGJKNSPBSMNRS-ARJAWSKDSA-N 0 0 200.307 0.721 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)c1cccc(F)c1 ZINC000087196702 644483402 /nfs/dbraw/zinc/48/34/02/644483402.db2.gz TVQMBFMCJGAMBG-UHFFFAOYSA-N 0 0 241.247 0.964 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@H]1CCCCO1 ZINC000245397308 644521910 /nfs/dbraw/zinc/52/19/10/644521910.db2.gz OSSABMSHEZZGBS-OPRDCNLKSA-N 0 0 242.271 0.908 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)C(F)F ZINC000234246168 644532622 /nfs/dbraw/zinc/53/26/22/644532622.db2.gz YAFOZOAPZKMZIM-ZCFIWIBFSA-N 0 0 220.219 0.331 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NN1CCCCC1 ZINC000089541816 644556226 /nfs/dbraw/zinc/55/62/26/644556226.db2.gz SAMGVLBJIPTSAM-IUCAKERBSA-N 0 0 226.276 0.313 10 0 BCAERN CCOCCn1nnnc1-c1ccncc1 ZINC000095940979 644782885 /nfs/dbraw/zinc/78/28/85/644782885.db2.gz KVEACQPKEVMNQN-UHFFFAOYSA-N 0 0 219.248 0.772 10 0 BCAERN O=C(NC[C@H]1COCCO1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250870992 644783790 /nfs/dbraw/zinc/78/37/90/644783790.db2.gz SLRWVVNSHZEOJU-VLEAKVRGSA-N 0 0 225.288 0.564 10 0 BCAERN C[C@@H](NCC(F)(F)C(N)=O)C1CCC1 ZINC000757120756 644863998 /nfs/dbraw/zinc/86/39/98/644863998.db2.gz APOGYVMARMURMD-ZCFIWIBFSA-N 0 0 206.236 0.885 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCO[C@@H]1CC)C(=O)OC ZINC000304555597 644915974 /nfs/dbraw/zinc/91/59/74/644915974.db2.gz VBDIDNGYEIWBGA-LPEHRKFASA-N 0 0 243.303 0.869 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCOC[C@H]1CO ZINC000253076834 644935010 /nfs/dbraw/zinc/93/50/10/644935010.db2.gz ROULZBUBEZDJCA-LMLFDSFASA-N 0 0 225.288 0.252 10 0 BCAERN COC(=O)N(C)CCCC(=O)N[C@H]1C[C@H]1C ZINC000104406461 645220062 /nfs/dbraw/zinc/22/00/62/645220062.db2.gz XGHNPMRUUOTULM-BDAKNGLRSA-N 0 0 228.292 0.989 10 0 BCAERN COC(=O)NC(C)(C)C(=O)N[C@H]1C[C@@H]1C ZINC000104406352 645220081 /nfs/dbraw/zinc/22/00/81/645220081.db2.gz JCIWTKGIQTWHEG-BQBZGAKWSA-N 0 0 214.265 0.646 10 0 BCAERN CC[C@@H](CO)N1CCO[C@H](c2noc(C)n2)C1 ZINC000929432887 646116557 /nfs/dbraw/zinc/11/65/57/646116557.db2.gz NQNPDSZXHZBHCR-UWVGGRQHSA-N 0 0 241.291 0.522 10 0 BCAERN C[C@H](O)[C@@H](O)C[N@@H+]1CCC[C@H]1c1cnn(C)c1 ZINC000929513645 646161689 /nfs/dbraw/zinc/16/16/89/646161689.db2.gz FZNVCDARKBAWII-DLOVCJGASA-N 0 0 239.319 0.299 10 0 BCAERN COCCc1ccccc1S(N)(=O)=O ZINC000034188294 646372724 /nfs/dbraw/zinc/37/27/24/646372724.db2.gz GRNBESYCUANFCS-UHFFFAOYSA-N 0 0 215.274 0.523 10 0 BCAERN COC[C@H](C)NC(=S)N1CCOC[C@@H]1C ZINC000135951580 711670253 /nfs/dbraw/zinc/67/02/53/711670253.db2.gz CDKUQPYCOWWFCV-IUCAKERBSA-N 0 0 232.349 0.617 10 0 BCAERN CC(C)=CC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720606998 711685284 /nfs/dbraw/zinc/68/52/84/711685284.db2.gz PAWNJDQWCHLIMK-QMMMGPOBSA-N 0 0 208.265 0.959 10 0 BCAERN O=c1[nH]ncc(N[C@H]2CNOC2)c1Cl ZINC000722490022 711759641 /nfs/dbraw/zinc/75/96/41/711759641.db2.gz NYBYUQPSELUWCZ-BYPYZUCNSA-N 0 0 216.628 0.151 10 0 BCAERN CCc1cc(N[C@@H]2CNOC2)nc(C)n1 ZINC000722495589 711759781 /nfs/dbraw/zinc/75/97/81/711759781.db2.gz JWCMVKNKRVWMJA-SECBINFHSA-N 0 0 208.265 0.663 10 0 BCAERN FC(F)(F)c1nnc(N[C@@H]2CNOC2)s1 ZINC000722498271 711759862 /nfs/dbraw/zinc/75/98/62/711759862.db2.gz FZZJHYFZJXCCNW-GSVOUGTGSA-N 0 0 240.210 0.872 10 0 BCAERN C[C@H]1CC[C@H](O)CN1Cc1cnsn1 ZINC000307179514 711773724 /nfs/dbraw/zinc/77/37/24/711773724.db2.gz KMGQTFHUHMGCAR-CBAPKCEASA-N 0 0 213.306 0.883 10 0 BCAERN Cc1cc(=O)[nH]c(CN2C[C@H](O)C(C)(C)C2)n1 ZINC000700422473 711992723 /nfs/dbraw/zinc/99/27/23/711992723.db2.gz BKWHRHOLGGDXGZ-VIFPVBQESA-N 0 0 237.303 0.693 10 0 BCAERN C1=CCN(c2ncnc3c2CCC3)NC1 ZINC000705153113 712122984 /nfs/dbraw/zinc/12/29/84/712122984.db2.gz AYUVLIAKRDAEQZ-UHFFFAOYSA-N 0 0 202.261 0.846 10 0 BCAERN C[C@@H]1CC(=O)NCCN1C(=O)n1ccnc1 ZINC000707214382 712166838 /nfs/dbraw/zinc/16/68/38/712166838.db2.gz YRVBLGPSQDFURP-MRVPVSSYSA-N 0 0 222.248 0.062 10 0 BCAERN COCCC(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707805361 712178932 /nfs/dbraw/zinc/17/89/32/712178932.db2.gz IJDMQMVOWBRKMG-SNVBAGLBSA-N 0 0 213.277 0.851 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cncn2C)C1 ZINC000707831260 712178967 /nfs/dbraw/zinc/17/89/67/712178967.db2.gz CGJCYCQEHWYUQW-JTQLQIEISA-N 0 0 235.287 0.861 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)CN(C)C)C1 ZINC000707730609 712176845 /nfs/dbraw/zinc/17/68/45/712176845.db2.gz JUSNQTMGXZASQH-JTQLQIEISA-N 0 0 212.293 0.376 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2COCCO2)C1 ZINC000707845055 712179777 /nfs/dbraw/zinc/17/97/77/712179777.db2.gz HCUWHRJNLIQGTH-GHMZBOCLSA-N 0 0 241.287 0.229 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)NCc1ccccc1 ZINC000711096291 712279994 /nfs/dbraw/zinc/27/99/94/712279994.db2.gz ZTNKCPBHBVIHDY-SECBINFHSA-N 0 0 235.287 0.702 10 0 BCAERN CCN(CC)C(=O)N(C)[C@@H](C)C(N)=O ZINC000711092931 712280220 /nfs/dbraw/zinc/28/02/20/712280220.db2.gz FLFYNPZWGYTYSV-ZETCQYMHSA-N 0 0 201.270 0.254 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)NC1CCCCC1 ZINC000711093430 712280283 /nfs/dbraw/zinc/28/02/83/712280283.db2.gz IKHQUZSWNUIXLJ-MRVPVSSYSA-N 0 0 227.308 0.834 10 0 BCAERN COCc1nc(CN[C@@H]2CC[C@H]2O)cs1 ZINC000378680555 712357799 /nfs/dbraw/zinc/35/77/99/712357799.db2.gz VOHODOFQGLAEFC-RKDXNWHRSA-N 0 0 228.317 0.902 10 0 BCAERN CSCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000379358498 712376196 /nfs/dbraw/zinc/37/61/96/712376196.db2.gz VNFRLCVHGSDPCO-LURJTMIESA-N 0 0 203.263 0.029 10 0 BCAERN COCC1CC(NC(=O)c2ccc(N)nc2)C1 ZINC000713944029 712474057 /nfs/dbraw/zinc/47/40/57/712474057.db2.gz RGIPDCZWPVYQSJ-UHFFFAOYSA-N 0 0 235.287 0.819 10 0 BCAERN C[C@@H](NCC(=O)N1CCCC1)c1cn(C)nn1 ZINC000715873364 712537793 /nfs/dbraw/zinc/53/77/93/712537793.db2.gz AGHKLNVMQYYAAG-SECBINFHSA-N 0 0 237.307 0.088 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC1OCCCO1 ZINC000716369355 712557117 /nfs/dbraw/zinc/55/71/17/712557117.db2.gz IZYSRFUVPIRZAQ-NXEZZACHSA-N 0 0 243.303 0.681 10 0 BCAERN CCc1nsc(NC2CC(C(N)=O)C2)n1 ZINC000716744222 712571861 /nfs/dbraw/zinc/57/18/61/712571861.db2.gz BMRLMTPBELWLQF-UHFFFAOYSA-N 0 0 226.305 0.776 10 0 BCAERN NC(=O)C1CC(Nc2ncc(Cl)cn2)C1 ZINC000716745694 712571918 /nfs/dbraw/zinc/57/19/18/712571918.db2.gz NCBTVTVOYBIWJO-UHFFFAOYSA-N 0 0 226.667 0.806 10 0 BCAERN Cc1ccnc(NC2CC(C(N)=O)C2)n1 ZINC000716745163 712572048 /nfs/dbraw/zinc/57/20/48/712572048.db2.gz KDHFLGSPLDGWPK-UHFFFAOYSA-N 0 0 206.249 0.461 10 0 BCAERN O=C(COC1CC1)N[C@@H]1CCC[C@H](O)C1 ZINC000717723855 712667478 /nfs/dbraw/zinc/66/74/78/712667478.db2.gz QLGWJPHJLCAPOT-BDAKNGLRSA-N 0 0 213.277 0.585 10 0 BCAERN CC(C)OCCC(=O)NC1CC(CO)C1 ZINC000717800631 712679560 /nfs/dbraw/zinc/67/95/60/712679560.db2.gz DIQDJTKAAVAXAR-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)NC[C@H](O)C(C)(C)C)C1 ZINC000718435095 712761205 /nfs/dbraw/zinc/76/12/05/712761205.db2.gz QWTMEHDDKQMSFI-AEJSXWLSSA-N 0 0 229.320 0.935 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2C[C@H]3CCC[C@H]3O2)CCO1 ZINC000720565659 712851377 /nfs/dbraw/zinc/85/13/77/712851377.db2.gz GDIUSSUXYVKPCY-MROQNXINSA-N 0 0 241.331 0.637 10 0 BCAERN Cc1cc(CN2CCOC[C@H]2CO)c(C)nn1 ZINC000720588704 712855176 /nfs/dbraw/zinc/85/51/76/712855176.db2.gz XZIWFAWJNZDDJK-GFCCVEGCSA-N 0 0 237.303 0.287 10 0 BCAERN C[C@H](C(=O)NC1CC(CO)C1)[C@@H]1CCCO1 ZINC000720623203 712859608 /nfs/dbraw/zinc/85/96/08/712859608.db2.gz ZDZLEUUUEBBMET-PMUOWJKOSA-N 0 0 227.304 0.689 10 0 BCAERN CN(C)S(=O)(=O)N(C)C1(C(F)(F)F)CC1 ZINC000720677416 712861452 /nfs/dbraw/zinc/86/14/52/712861452.db2.gz HIBDDKBHPSCFGR-UHFFFAOYSA-N 0 0 246.254 0.820 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@H](O)C1 ZINC000720938885 712880572 /nfs/dbraw/zinc/88/05/72/712880572.db2.gz ZMCYBXJNRAJMHJ-GWOFURMSSA-N 0 0 227.304 0.689 10 0 BCAERN CN(C)C(=O)c1ccc(N[C@@H]2CNOC2)nc1 ZINC000722502195 710714638 /nfs/dbraw/zinc/71/46/38/710714638.db2.gz JUHLBRPXZUHXAV-SECBINFHSA-N 0 0 236.275 0.099 10 0 BCAERN COC(=O)c1cn(Cc2nn(C)cc2C)nn1 ZINC000723956725 710734256 /nfs/dbraw/zinc/73/42/56/710734256.db2.gz RFRWZOCTXKXKAZ-UHFFFAOYSA-N 0 0 235.247 0.155 10 0 BCAERN COC(OC)C(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000724475140 710741161 /nfs/dbraw/zinc/74/11/61/710741161.db2.gz SXBYFZUHOMHORW-RKDXNWHRSA-N 0 0 245.319 0.925 10 0 BCAERN COC(OC)C(=O)NCC1C[C@H](C)O[C@@H](C)C1 ZINC000724475135 710741320 /nfs/dbraw/zinc/74/13/20/710741320.db2.gz SXBYFZUHOMHORW-IUCAKERBSA-N 0 0 245.319 0.925 10 0 BCAERN C[C@@H]1CN(C(=O)c2ncoc2CN)CCS1 ZINC000721462422 711501012 /nfs/dbraw/zinc/50/10/12/711501012.db2.gz WABIDUKYSKQUBS-SSDOTTSWSA-N 0 0 241.316 0.711 10 0 BCAERN Cc1nc(NC[C@@H]2CC(=O)N(C)C2)cc(=O)[nH]1 ZINC000723369078 711509059 /nfs/dbraw/zinc/50/90/59/711509059.db2.gz OKGTZSBYMCJZAQ-QMMMGPOBSA-N 0 0 236.275 0.381 10 0 BCAERN CC(C)[C@H](C)NC(=O)c1cc(N)nn1C ZINC000725187664 711658824 /nfs/dbraw/zinc/65/88/24/711658824.db2.gz VICUGGJMJPKGDD-ZETCQYMHSA-N 0 0 210.281 0.777 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@@H]2CO)c(C)o1 ZINC000168542265 711684551 /nfs/dbraw/zinc/68/45/51/711684551.db2.gz OTRHYIJUAOAEPY-JTQLQIEISA-N 0 0 239.271 0.730 10 0 BCAERN Brc1cnccc1N[C@@H]1CNOC1 ZINC000722485151 711703051 /nfs/dbraw/zinc/70/30/51/711703051.db2.gz BWQWUZXUCPSHBH-ZCFIWIBFSA-N 0 0 244.092 0.581 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)OCCn1cncn1 ZINC000192107273 711707954 /nfs/dbraw/zinc/70/79/54/711707954.db2.gz BGCVZUXROAOTCH-VHSXEESVSA-N 0 0 239.275 0.636 10 0 BCAERN C[C@H]1CCC(=O)CN1Cc1cnn(C)c1 ZINC000725626671 711753433 /nfs/dbraw/zinc/75/34/33/711753433.db2.gz WGUSBTLSONKTRN-VIFPVBQESA-N 0 0 207.277 0.974 10 0 BCAERN FC(F)(F)c1ccc(N[C@@H]2CNOC2)nn1 ZINC000722486541 711759262 /nfs/dbraw/zinc/75/92/62/711759262.db2.gz OHQICBFLNOJRTF-RXMQYKEDSA-N 0 0 234.181 0.811 10 0 BCAERN c1cnc2nccc(N[C@H]3CNOC3)c2c1 ZINC000722500838 711759878 /nfs/dbraw/zinc/75/98/78/711759878.db2.gz LQFVAHCZKPPWDF-QMMMGPOBSA-N 0 0 216.244 0.945 10 0 BCAERN c1cnc2c(c1)nccc2N[C@H]1CNOC1 ZINC000722502706 711760130 /nfs/dbraw/zinc/76/01/30/711760130.db2.gz ZMFUYKBGJKWTGZ-QMMMGPOBSA-N 0 0 216.244 0.367 10 0 BCAERN COc1ncccc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346424153 711785020 /nfs/dbraw/zinc/78/50/20/711785020.db2.gz BXFWDZSWTXFPQL-HTQZYQBOSA-N 0 0 224.260 0.589 10 0 BCAERN Cc1cccc(C(=O)N[C@@H](C)[C@H](C)O)n1 ZINC000346389315 711803174 /nfs/dbraw/zinc/80/31/74/711803174.db2.gz SQPJRFZAFYSGDP-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN N#C[C@H]1C(=O)NC(N)=C(C(N)=O)C12CCCCC2 ZINC000223886487 711826387 /nfs/dbraw/zinc/82/63/87/711826387.db2.gz FYXCCSVQSUXAPN-JGVFFNPUSA-N 0 0 248.286 0.076 10 0 BCAERN C[C@H]1OCC[C@]1(O)CNC(=O)N1CCCCC1 ZINC000227984982 711833270 /nfs/dbraw/zinc/83/32/70/711833270.db2.gz XSIPPZLZFOYEMO-PWSUYJOCSA-N 0 0 242.319 0.722 10 0 BCAERN CO[C@H]1C[C@@H](CSC[C@@H](O)CO)C1 ZINC000721995268 711863184 /nfs/dbraw/zinc/86/31/84/711863184.db2.gz QBHREDNRMNQYCB-XHNCKOQMSA-N 0 0 206.307 0.498 10 0 BCAERN C[C@@H]1CCN(C(=O)n2ccnc2)C[C@H]1CO ZINC000700425279 711992865 /nfs/dbraw/zinc/99/28/65/711992865.db2.gz UTAXZKZAEFFMRW-ZJUUUORDSA-N 0 0 223.276 0.802 10 0 BCAERN Cc1cc(=O)[nH]c(CN2C[C@H]3C[NH2+]C[C@@H]3C2)n1 ZINC000700442489 711992936 /nfs/dbraw/zinc/99/29/36/711992936.db2.gz JOABOEQRNSBXPP-NXEZZACHSA-N 0 0 234.303 0.142 10 0 BCAERN C[C@@H](O)CNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700552015 711997147 /nfs/dbraw/zinc/99/71/47/711997147.db2.gz WOQSUAJTHIZLSI-SKDRFNHKSA-N 0 0 235.283 0.625 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@H](O)c2ccccc2)C1 ZINC000700576917 711997944 /nfs/dbraw/zinc/99/79/44/711997944.db2.gz LHYCVPCDDUGCJD-RTXFEEFZSA-N 0 0 249.310 0.949 10 0 BCAERN O=C([C@H]1Cc2ccccc2CO1)N1CC(CO)C1 ZINC000700705013 712003593 /nfs/dbraw/zinc/00/35/93/712003593.db2.gz LYWPVADSZZVITF-CYBMUJFWSA-N 0 0 247.294 0.579 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cccnn2)C[C@@H]1C ZINC000701792723 712029234 /nfs/dbraw/zinc/02/92/34/712029234.db2.gz XIEXHYPWDOFTMH-DTWKUNHWSA-N 0 0 249.270 0.358 10 0 BCAERN Cc1nnccc1C(=O)N[C@H](C)[C@@H](C)O ZINC000701834718 712030925 /nfs/dbraw/zinc/03/09/25/712030925.db2.gz SGGCBIPPSDKPRW-HTRCEHHLSA-N 0 0 209.249 0.284 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@](C)(CO)OC ZINC000702509435 712053084 /nfs/dbraw/zinc/05/30/84/712053084.db2.gz XQOPZAUTBDTEMP-JBLDHEPKSA-N 0 0 245.319 0.315 10 0 BCAERN Cc1nc(CC(=O)N2CC=CCN2)cs1 ZINC000705234695 712124827 /nfs/dbraw/zinc/12/48/27/712124827.db2.gz BNZXEKCVPNCGMO-UHFFFAOYSA-N 0 0 223.301 0.897 10 0 BCAERN OC[C@@H]1COCCN1c1ncnc2[nH]ccc21 ZINC000705190828 712125545 /nfs/dbraw/zinc/12/55/45/712125545.db2.gz ANYULURWNRNDKY-MRVPVSSYSA-N 0 0 234.259 0.155 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1Cc1cnn(C)n1 ZINC000705372670 712131071 /nfs/dbraw/zinc/13/10/71/712131071.db2.gz SATGLBXMMHOEHC-PSASIEDQSA-N 0 0 210.281 0.160 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1sccc1F ZINC000706688471 712152514 /nfs/dbraw/zinc/15/25/14/712152514.db2.gz BYZGJFLVLLEYBW-YUMQZZPRSA-N 0 0 245.275 0.767 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cccnc1F ZINC000706729047 712153033 /nfs/dbraw/zinc/15/30/33/712153033.db2.gz HTEVYFAWVGNRHN-DTWKUNHWSA-N 0 0 240.234 0.100 10 0 BCAERN CCCOC(=O)N[C@H]1CCOC[C@H]1O ZINC000706752323 712153993 /nfs/dbraw/zinc/15/39/93/712153993.db2.gz ODKKENAWSZTJTB-JGVFFNPUSA-N 0 0 203.238 0.272 10 0 BCAERN Cc1cnnc(N[C@H]2CCOC[C@@H]2O)c1 ZINC000706749112 712154023 /nfs/dbraw/zinc/15/40/23/712154023.db2.gz KNPDMCXSVDFALJ-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000706744301 712154053 /nfs/dbraw/zinc/15/40/53/712154053.db2.gz ZFPDVRZOEYHQIR-NAKRPEOUSA-N 0 0 243.303 0.068 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)OC1CCCC1 ZINC000706759281 712154861 /nfs/dbraw/zinc/15/48/61/712154861.db2.gz QZWMRDVAHNMAFB-VHSXEESVSA-N 0 0 229.276 0.805 10 0 BCAERN C[C@H](N[C@H]1CCOC[C@@H]1O)C(=O)OC(C)(C)C ZINC000706787850 712155365 /nfs/dbraw/zinc/15/53/65/712155365.db2.gz BJDXXGLCVILYAQ-GUBZILKMSA-N 0 0 245.319 0.456 10 0 BCAERN CCCOCCOC(=O)N[C@H]1CCOC[C@@H]1O ZINC000706775839 712155590 /nfs/dbraw/zinc/15/55/90/712155590.db2.gz YBHHEPPMLAUEDT-UWVGGRQHSA-N 0 0 247.291 0.289 10 0 BCAERN CCC(F)(F)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706792881 712155898 /nfs/dbraw/zinc/15/58/98/712155898.db2.gz XKQJSPLFLWZSJC-RQJHMYQMSA-N 0 0 223.219 0.298 10 0 BCAERN O=C([C@H]1CCCC12CC2)N1CCOC[C@H]1CO ZINC000707100578 712164620 /nfs/dbraw/zinc/16/46/20/712164620.db2.gz LHCFVNUKUZXDCX-GHMZBOCLSA-N 0 0 239.315 0.786 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1nccnc1Cl ZINC000707068694 712164939 /nfs/dbraw/zinc/16/49/39/712164939.db2.gz YIAQQRRUGAIXPF-BQBZGAKWSA-N 0 0 229.667 0.692 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1cncc(Cl)n1 ZINC000707067002 712165093 /nfs/dbraw/zinc/16/50/93/712165093.db2.gz CHNNRODXZOAOLJ-BQBZGAKWSA-N 0 0 229.667 0.692 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1cncc(Cl)n1 ZINC000707067010 712165065 /nfs/dbraw/zinc/16/50/65/712165065.db2.gz CHNNRODXZOAOLJ-RQJHMYQMSA-N 0 0 229.667 0.692 10 0 BCAERN COC(=O)[C@](C)(O)C[N@@H+]1CCC[C@H](C(C)=O)C1 ZINC000707787762 712178614 /nfs/dbraw/zinc/17/86/14/712178614.db2.gz YBYNSYAYBOMMFC-CMPLNLGQSA-N 0 0 243.303 0.211 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)Cc2cnn(C)c2)C1 ZINC000707805020 712179014 /nfs/dbraw/zinc/17/90/14/712179014.db2.gz HGHYRZKWLWTBIZ-LBPRGKRZSA-N 0 0 249.314 0.790 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C(F)F ZINC000707854273 712180153 /nfs/dbraw/zinc/18/01/53/712180153.db2.gz NLMMETZLNAYSBP-SSDOTTSWSA-N 0 0 222.235 0.041 10 0 BCAERN C[C@@H]1CN(c2nccnc2F)C[C@H]1CO ZINC000708079890 712181288 /nfs/dbraw/zinc/18/12/88/712181288.db2.gz JGEAIWIZDKHUOF-SFYZADRCSA-N 0 0 211.240 0.680 10 0 BCAERN CC(C)N1CC[C@@H](NC(=O)n2ccnc2)C1=O ZINC000708643351 712196073 /nfs/dbraw/zinc/19/60/73/712196073.db2.gz QNLJXWPXPLCXGD-SECBINFHSA-N 0 0 236.275 0.450 10 0 BCAERN C[C@@H]1CN(C(=O)C(C)(F)F)C[C@H]1CO ZINC000708691558 712196957 /nfs/dbraw/zinc/19/69/57/712196957.db2.gz QYTKLPZQFHTJQP-RQJHMYQMSA-N 0 0 207.220 0.728 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)[C@H](C)O1 ZINC000708603849 712214170 /nfs/dbraw/zinc/21/41/70/712214170.db2.gz ZKDGHCPOFUFFHK-GCHJQGSQSA-N 0 0 241.331 0.887 10 0 BCAERN Cc1ccncc1C(=O)N1CCOC[C@@H]1CO ZINC000709846495 712229276 /nfs/dbraw/zinc/22/92/76/712229276.db2.gz FDQVUZBMUUSKFK-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN C[C@@H](C(N)=O)N(C)c1cncc(Cl)n1 ZINC000711041555 712276045 /nfs/dbraw/zinc/27/60/45/712276045.db2.gz MRMGWNMBECFPHR-YFKPBYRVSA-N 0 0 214.656 0.440 10 0 BCAERN Cc1ccc(C(=O)N(C)[C@@H](C)C(N)=O)c(O)c1 ZINC000711062179 712277450 /nfs/dbraw/zinc/27/74/50/712277450.db2.gz MHKLFMACCXESBY-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@H](C(N)=O)N(C)CC(=O)c1ccccc1F ZINC000711139811 712285178 /nfs/dbraw/zinc/28/51/78/712285178.db2.gz OUDKYZQVXHJNKV-MRVPVSSYSA-N 0 0 238.262 0.814 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc2[nH]cnc2c1 ZINC000711130420 712285829 /nfs/dbraw/zinc/28/58/29/712285829.db2.gz QXZOUYIVBKMAOQ-SSDOTTSWSA-N 0 0 246.270 0.509 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2C=CCC2)CCOC1 ZINC000711702552 712318666 /nfs/dbraw/zinc/31/86/66/712318666.db2.gz JGCNTHFXILEZRY-ZYHUDNBSSA-N 0 0 225.288 0.874 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC[C@H]1C=CCC1 ZINC000711770106 712326632 /nfs/dbraw/zinc/32/66/32/712326632.db2.gz XZTGGUFJYMYEMF-SFYZADRCSA-N 0 0 211.265 0.126 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N1CCOC[C@@H]1CO ZINC000711863150 712336289 /nfs/dbraw/zinc/33/62/89/712336289.db2.gz XOSVURSRLVYGJF-SRVKXCTJSA-N 0 0 239.315 0.642 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N1CCOC[C@H]1CO ZINC000711863155 712336353 /nfs/dbraw/zinc/33/63/53/712336353.db2.gz XOSVURSRLVYGJF-TUAOUCFPSA-N 0 0 239.315 0.642 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCO[C@@H]1CC)C(N)=O ZINC000379232663 712370873 /nfs/dbraw/zinc/37/08/73/712370873.db2.gz PWLZWEFIJYGNMF-HRDYMLBCSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@H](NC(=O)Cc1csc(C)n1)C(N)=O ZINC000379242210 712372025 /nfs/dbraw/zinc/37/20/25/712372025.db2.gz XRSIHNPCAKOSGJ-QMMMGPOBSA-N 0 0 241.316 0.374 10 0 BCAERN CC(C)[C@@H]([NH3+])C(C)(C)C(=O)[N-]S(C)(=O)=O ZINC000713113115 712452779 /nfs/dbraw/zinc/45/27/79/712452779.db2.gz QKLACEVIFNYAAG-SSDOTTSWSA-N 0 0 236.337 0.072 10 0 BCAERN COCC1CC(NC(=O)[C@@H]2CSCN2)C1 ZINC000713934990 712473752 /nfs/dbraw/zinc/47/37/52/712473752.db2.gz IPTWYDIRUSNNMB-HACHORDNSA-N 0 0 230.333 0.190 10 0 BCAERN COCC1CC(NC(=O)Cc2ccc(N)cn2)C1 ZINC000713951436 712474584 /nfs/dbraw/zinc/47/45/84/712474584.db2.gz ATAVUNMKJAVJMO-UHFFFAOYSA-N 0 0 249.314 0.748 10 0 BCAERN O=C1NCCC[C@@H]1Nc1nccc2nc[nH]c21 ZINC000714227084 712479497 /nfs/dbraw/zinc/47/94/97/712479497.db2.gz SVBLUYQCYUXQDE-QMMMGPOBSA-N 0 0 231.259 0.648 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NCC(C)C)C(=O)[O-] ZINC000036839051 712499486 /nfs/dbraw/zinc/49/94/86/712499486.db2.gz AHYLSMBEJIFLMW-VIFPVBQESA-N 0 0 230.308 0.602 10 0 BCAERN CCC[C@H]([NH2+][C@@H](C)C(=O)NC1CC1)C(=O)[O-] ZINC000036840044 712499683 /nfs/dbraw/zinc/49/96/83/712499683.db2.gz KJTFSHGUYUQTTL-CBAPKCEASA-N 0 0 228.292 0.496 10 0 BCAERN C[C@@H](NC[C@H]1COC(C)(C)O1)c1cn(C)nn1 ZINC000715836027 712534998 /nfs/dbraw/zinc/53/49/98/712534998.db2.gz ILRWIZIBFVXSSF-BDAKNGLRSA-N 0 0 240.307 0.617 10 0 BCAERN CC[C@@H](N[C@@H](C)c1cn(C)nn1)C(=O)OC ZINC000715874809 712537865 /nfs/dbraw/zinc/53/78/65/712537865.db2.gz FYBOPMUCUJNTQS-JGVFFNPUSA-N 0 0 226.280 0.417 10 0 BCAERN C[C@@H](N[C@@H](C)C(=O)NC1CC1)c1cn(C)nn1 ZINC000715881011 712538976 /nfs/dbraw/zinc/53/89/76/712538976.db2.gz WPKONOKWGKUQMT-SFYZADRCSA-N 0 0 237.307 0.133 10 0 BCAERN COC1(OC)CC[C@H]1N[C@H](C)c1cn(C)nn1 ZINC000715891713 712540423 /nfs/dbraw/zinc/54/04/23/712540423.db2.gz LGWOTMXOVYUAJC-PSASIEDQSA-N 0 0 240.307 0.617 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000716522034 712566919 /nfs/dbraw/zinc/56/69/19/712566919.db2.gz RTQRBBSZBLNOFA-QAWJZHMJSA-N 0 0 239.315 0.545 10 0 BCAERN Cc1cc(C(=O)NC2CC(C(N)=O)C2)ccc1O ZINC000716676052 712569489 /nfs/dbraw/zinc/56/94/89/712569489.db2.gz NLUMTGXQIWVEGD-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN NC(=O)C1CC(NC(=O)Cc2cccc(N)c2)C1 ZINC000716676828 712569581 /nfs/dbraw/zinc/56/95/81/712569581.db2.gz CTRIZMTZKRRDOC-UHFFFAOYSA-N 0 0 247.298 0.191 10 0 BCAERN Cc1ccc(C(=O)NC2CC(C(N)=O)C2)cc1O ZINC000716674431 712569601 /nfs/dbraw/zinc/56/96/01/712569601.db2.gz BQJXARHFPMTLHK-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)COC2CC2)C1 ZINC000716835821 712577556 /nfs/dbraw/zinc/57/75/56/712577556.db2.gz ODFVBFBCXCXPLC-SNVBAGLBSA-N 0 0 225.288 0.993 10 0 BCAERN CCCCCC[C@@H](C)NC(=O)[C@@H](N)CC(N)=O ZINC000037629847 712639126 /nfs/dbraw/zinc/63/91/26/712639126.db2.gz LEEFUGLBJMHUAZ-ZJUUUORDSA-N 0 0 243.351 0.664 10 0 BCAERN O=C(NCC[C@@H](O)C(F)F)N1CCOCC1 ZINC000717314171 712646915 /nfs/dbraw/zinc/64/69/15/712646915.db2.gz NYWUGCXYFIUBRN-SSDOTTSWSA-N 0 0 238.234 0.044 10 0 BCAERN CCCc1nccnc1NC[C@@H](O)[C@H](C)O ZINC000717333365 712649392 /nfs/dbraw/zinc/64/93/92/712649392.db2.gz UAQKBHZWUBGGEP-WCBMZHEXSA-N 0 0 225.292 0.583 10 0 BCAERN C[C@H](O)[C@H](O)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000717410923 712656468 /nfs/dbraw/zinc/65/64/68/712656468.db2.gz BJZRCEKJFOCCMO-AXTSPUMRSA-N 0 0 215.293 0.281 10 0 BCAERN O=C(COC1CC1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000717713812 712666582 /nfs/dbraw/zinc/66/65/82/712666582.db2.gz KGHWCPFNTFSCAN-GARJFASQSA-N 0 0 239.315 0.785 10 0 BCAERN O=C(COC1CC1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000717713811 712666696 /nfs/dbraw/zinc/66/66/96/712666696.db2.gz KGHWCPFNTFSCAN-DCAQKATOSA-N 0 0 239.315 0.785 10 0 BCAERN O=S(=O)(NCC1CC(O)C1)c1ccns1 ZINC000717726842 712667697 /nfs/dbraw/zinc/66/76/97/712667697.db2.gz ZPNVVWJHFOLHPA-UHFFFAOYSA-N 0 0 248.329 0.192 10 0 BCAERN CCn1ccnc1CSc1nnc(C)n1N ZINC000195516841 712730705 /nfs/dbraw/zinc/73/07/05/712730705.db2.gz LUUOAZQQXDFELJ-UHFFFAOYSA-N 0 0 238.320 0.809 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NC2CC(CO)C2)C1 ZINC000718475151 712761540 /nfs/dbraw/zinc/76/15/40/712761540.db2.gz SZAGSIGQWSOPCF-NFTFJBJSSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H](C)C[C@H](O)C2)C1 ZINC000718465411 712763660 /nfs/dbraw/zinc/76/36/60/712763660.db2.gz IFPIFWMJJZBFFW-RCWTZXSCSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H](O)CC[C@@H]2C)C1 ZINC000718464929 712763708 /nfs/dbraw/zinc/76/37/08/712763708.db2.gz GIMBGZGFBXQMBJ-MMWGEVLESA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2CC[C@H](CCO)C2)C1 ZINC000718567212 712774269 /nfs/dbraw/zinc/77/42/69/712774269.db2.gz DRCONUPBYKHHCB-AXFHLTTASA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCCC[C@H]2O)C1 ZINC000718566583 712774287 /nfs/dbraw/zinc/77/42/87/712774287.db2.gz CMOSLUJSSFPYFD-MMWGEVLESA-N 0 0 227.304 0.831 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N(C)CCS(N)(=O)=O ZINC000719394951 712807054 /nfs/dbraw/zinc/80/70/54/712807054.db2.gz YFBCPJRURYENLK-BDAKNGLRSA-N 0 0 248.348 0.170 10 0 BCAERN CCn1ccnc(N[C@@H](C)c2cn(C)nn2)c1=O ZINC000720521360 712848785 /nfs/dbraw/zinc/84/87/85/712848785.db2.gz HIVDSTVXSWCUBT-QMMMGPOBSA-N 0 0 248.290 0.565 10 0 BCAERN C[C@@H](NC(=O)c1cccc(F)n1)c1cn(C)nn1 ZINC000720523419 712849307 /nfs/dbraw/zinc/84/93/07/712849307.db2.gz LLPFVEOGHCDFFF-SSDOTTSWSA-N 0 0 249.249 0.840 10 0 BCAERN C[C@H](NC(=O)c1ncccc1O)c1cn(C)nn1 ZINC000720547530 712850427 /nfs/dbraw/zinc/85/04/27/712850427.db2.gz LOIVFEHNLNAABL-ZETCQYMHSA-N 0 0 247.258 0.407 10 0 BCAERN CCCS(=O)(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720562016 712851496 /nfs/dbraw/zinc/85/14/96/712851496.db2.gz MUHZKBMOYBFAAZ-ZETCQYMHSA-N 0 0 232.309 0.206 10 0 BCAERN C[C@@H](Nc1ncc(F)cn1)c1cn(C)nn1 ZINC000720583628 712854879 /nfs/dbraw/zinc/85/48/79/712854879.db2.gz KWFFLSGLRADDPF-ZCFIWIBFSA-N 0 0 222.227 0.917 10 0 BCAERN C[C@H](Nc1cc(=O)[nH]cn1)c1cn(C)nn1 ZINC000720585097 712854887 /nfs/dbraw/zinc/85/48/87/712854887.db2.gz VTQPAFZZQWUNIN-LURJTMIESA-N 0 0 220.236 0.484 10 0 BCAERN C[C@@H](Nc1nccn2cnnc12)c1cn(C)nn1 ZINC000720600559 712857407 /nfs/dbraw/zinc/85/74/07/712857407.db2.gz DYLHEKDPBPUVTL-SSDOTTSWSA-N 0 0 244.262 0.426 10 0 BCAERN CC(C)OC[C@H](O)CN[C@@H](C)c1cn(C)nn1 ZINC000720601535 712857421 /nfs/dbraw/zinc/85/74/21/712857421.db2.gz HKOBAVVJTMNCDR-VHSXEESVSA-N 0 0 242.323 0.252 10 0 BCAERN Cc1cc(C)n(CCN[C@@H](C)c2cn(C)nn2)n1 ZINC000720604224 712857744 /nfs/dbraw/zinc/85/77/44/712857744.db2.gz YDNLFQODHNAMFG-NSHDSACASA-N 0 0 248.334 0.979 10 0 BCAERN C[C@@H](C(=O)N[C@@H](C)[C@H](C)O)[C@H]1CCCO1 ZINC000720603857 712857791 /nfs/dbraw/zinc/85/77/91/712857791.db2.gz VXSASBVEJVJNJX-XFWSIPNHSA-N 0 0 215.293 0.687 10 0 BCAERN C[C@H](NCCn1ccccc1=O)c1cn(C)nn1 ZINC000720603867 712858015 /nfs/dbraw/zinc/85/80/15/712858015.db2.gz WEFWKGNZPCYVSM-JTQLQIEISA-N 0 0 247.302 0.328 10 0 BCAERN C[NH2+]CCN(C(=O)[C@@H]1C[C@H]1C(=O)[O-])C(C)C ZINC000720817605 712868443 /nfs/dbraw/zinc/86/84/43/712868443.db2.gz JHTSFIYMYXYTLB-RKDXNWHRSA-N 0 0 228.292 0.164 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])CCOC ZINC000685953602 538898051 /nfs/dbraw/zinc/89/80/51/538898051.db2.gz NAVCFPNNBMHGCX-ZCFIWIBFSA-N 0 0 228.252 0.018 10 0 BCAERN CC[C@@H]1CC[C@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953534 538898064 /nfs/dbraw/zinc/89/80/64/538898064.db2.gz LLICZQZSZPXPCB-PHDIDXHHSA-N 0 0 210.237 0.706 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H](C)n1cccn1 ZINC000685953571 538898228 /nfs/dbraw/zinc/89/82/28/538898228.db2.gz MDLMYLOBLDUNRF-ZCFIWIBFSA-N 0 0 221.220 0.397 10 0 BCAERN CC1(C)CC[C@@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953797 538898359 /nfs/dbraw/zinc/89/83/59/538898359.db2.gz NDALHZDVQVYAHB-YFKPBYRVSA-N 0 0 210.237 0.706 10 0 BCAERN CCN1CC[C@@H]1c1n[nH]nc1C(=O)OC ZINC000685953900 538898646 /nfs/dbraw/zinc/89/86/46/538898646.db2.gz OKVRFVHIUFCNLH-ZCFIWIBFSA-N 0 0 210.237 0.358 10 0 BCAERN CCN1CC[C@H]1c1n[nH]nc1C(=O)OC ZINC000685953889 538898742 /nfs/dbraw/zinc/89/87/42/538898742.db2.gz OKVRFVHIUFCNLH-LURJTMIESA-N 0 0 210.237 0.358 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])C1CCC1 ZINC000685953766 538898914 /nfs/dbraw/zinc/89/89/14/538898914.db2.gz PSMRFLAUOXHJSQ-ZETCQYMHSA-N 0 0 224.264 0.781 10 0 BCAERN CC[NH2+][C@@H](c1n[nH]nc1C(=O)[O-])C(C)C ZINC000685955039 538899791 /nfs/dbraw/zinc/89/97/91/538899791.db2.gz ZHRGHUBUOYIQNK-ZCFIWIBFSA-N 0 0 212.253 0.810 10 0 BCAERN CCn1ccnc1-c1n[nH]nc1C(=O)OC ZINC000685954837 538899885 /nfs/dbraw/zinc/89/98/85/538899885.db2.gz VPFYMZQJFYRBSX-UHFFFAOYSA-N 0 0 221.220 0.475 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]1[NH2+]CC[C@H]1C ZINC000685954960 538899896 /nfs/dbraw/zinc/89/98/96/538899896.db2.gz WYIWNOLJPBJWCE-RNFRBKRXSA-N 0 0 224.264 0.652 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cc(F)c[nH]1 ZINC000685955005 538899971 /nfs/dbraw/zinc/89/99/71/538899971.db2.gz YEFSQTFHIRCNPN-UHFFFAOYSA-N 0 0 210.168 0.726 10 0 BCAERN CNCC(F)(F)CO[C@H]1COC[C@@H]1C ZINC000685956937 538900004 /nfs/dbraw/zinc/90/00/04/538900004.db2.gz MTGHSCKRSYFCDY-YUMQZZPRSA-N 0 0 209.236 0.893 10 0 BCAERN CNCC(F)(F)CN1C[C@H](F)[C@@H](F)C1 ZINC000685955306 538900800 /nfs/dbraw/zinc/90/08/00/538900800.db2.gz CBNFUNMIGBIZIT-BQBZGAKWSA-N 0 0 214.206 0.833 10 0 BCAERN CN(CC(F)(F)CN)CC1(C)COC1 ZINC000685956858 538901336 /nfs/dbraw/zinc/90/13/36/538901336.db2.gz HNQAMIAAKQZMEA-UHFFFAOYSA-N 0 0 208.252 0.549 10 0 BCAERN COC[C@@H](C)N(C)CC(F)(F)C(=O)[O-] ZINC000685956892 538901601 /nfs/dbraw/zinc/90/16/01/538901601.db2.gz IVMYYYHWHMVCPJ-ZCFIWIBFSA-N 0 0 211.208 0.673 10 0 BCAERN CCOC[C@@H](C)NCC(F)(F)C(=O)[O-] ZINC000685956896 538901641 /nfs/dbraw/zinc/90/16/41/538901641.db2.gz IZQYASPBCITZNJ-ZCFIWIBFSA-N 0 0 211.208 0.721 10 0 BCAERN CN(CC[NH+](C)C)CC(F)(F)C(=O)[O-] ZINC000685956582 538902591 /nfs/dbraw/zinc/90/25/91/538902591.db2.gz CWHCPHFKYTXFHE-UHFFFAOYSA-N 0 0 210.224 0.200 10 0 BCAERN [NH3+]C1CCN(CC(F)(F)C(=O)[O-])CC1 ZINC000685957136 538903557 /nfs/dbraw/zinc/90/35/57/538903557.db2.gz QZFCNJKOGNNXTD-UHFFFAOYSA-N 0 0 208.208 0.129 10 0 BCAERN O=C([O-])C(F)(F)C[NH2+]C[C@H]1CCOC1 ZINC000685957458 538904388 /nfs/dbraw/zinc/90/43/88/538904388.db2.gz YMGZVGRMAZQPST-ZCFIWIBFSA-N 0 0 209.192 0.332 10 0 BCAERN NCC(F)(F)CN1CC(C(F)F)C1 ZINC000685957297 538904540 /nfs/dbraw/zinc/90/45/40/538904540.db2.gz QBKOVWAXIDQCRC-UHFFFAOYSA-N 0 0 200.179 0.777 10 0 BCAERN CCOC(=O)C(F)(F)CN[C@@H](C)CO ZINC000685957667 538904960 /nfs/dbraw/zinc/90/49/60/538904960.db2.gz XLDSZVLABVADNL-LURJTMIESA-N 0 0 211.208 0.155 10 0 BCAERN O=C([O-])C(F)(F)C[NH2+]CCCCCO ZINC000685957527 538905101 /nfs/dbraw/zinc/90/51/01/538905101.db2.gz UKVTXPDPMGFTCU-UHFFFAOYSA-N 0 0 211.208 0.459 10 0 BCAERN CNCC(F)(F)CN1CC[C@@H](OC)C1 ZINC000685957798 538905464 /nfs/dbraw/zinc/90/54/64/538905464.db2.gz GKJZDZKYXHXUHS-MRVPVSSYSA-N 0 0 208.252 0.562 10 0 BCAERN CNCC(F)(F)CN(C)CCCOC ZINC000685958120 538905681 /nfs/dbraw/zinc/90/56/81/538905681.db2.gz PJWIIOXRGLLORU-UHFFFAOYSA-N 0 0 210.268 0.809 10 0 BCAERN CCn1cc(OCC(F)(F)CN)cn1 ZINC000685958414 538906089 /nfs/dbraw/zinc/90/60/89/538906089.db2.gz YQRWRYKFFGAPFC-UHFFFAOYSA-N 0 0 205.208 0.876 10 0 BCAERN COC[C@@H](C)[C@H]1CC(=O)NC12CCOCC2 ZINC000685959442 538906765 /nfs/dbraw/zinc/90/67/65/538906765.db2.gz NZOQGZRLOZNTFG-NXEZZACHSA-N 0 0 227.304 0.954 10 0 BCAERN O=C1C[C@@]2(CCOC2)C2(CCOCC2)N1 ZINC000685960041 538907111 /nfs/dbraw/zinc/90/71/11/538907111.db2.gz YAOVMKWFDPABQW-SNVBAGLBSA-N 0 0 211.261 0.462 10 0 BCAERN C[C@H]1COC[C@]12CC(=O)NC21CCOCC1 ZINC000685959734 538907241 /nfs/dbraw/zinc/90/72/41/538907241.db2.gz RNCZNUXNSMWMEA-GXSJLCMTSA-N 0 0 225.288 0.708 10 0 BCAERN C[C@H]([NH3+])c1nn(C2CCOCC2)cc1[O-] ZINC000685965912 538909992 /nfs/dbraw/zinc/90/99/92/538909992.db2.gz YRRRYNWDDUFTEZ-ZETCQYMHSA-N 0 0 211.265 0.960 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCCCN1C ZINC000685952526 538896487 /nfs/dbraw/zinc/89/64/87/538896487.db2.gz AFEUPYGPXJOYHY-ZETCQYMHSA-N 0 0 224.264 0.748 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]1CCCCC[NH2+]1 ZINC000685952530 538896594 /nfs/dbraw/zinc/89/65/94/538896594.db2.gz ALCCKJJJEWZGLI-ZETCQYMHSA-N 0 0 224.264 0.796 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]([NH3+])CSC ZINC000685952813 538896748 /nfs/dbraw/zinc/89/67/48/538896748.db2.gz CRTQSHOAMUXFFC-YFKPBYRVSA-N 0 0 230.293 0.344 10 0 BCAERN C[C@H]1C[NH2+]CC[C@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953056 538896804 /nfs/dbraw/zinc/89/68/04/538896804.db2.gz FKHOMMIFACMDLX-NTSWFWBYSA-N 0 0 210.237 0.216 10 0 BCAERN CCOC(=O)c1nn(CC)c(N)c1COC ZINC000685953184 538897196 /nfs/dbraw/zinc/89/71/96/538897196.db2.gz SZGMUIULOCTZKF-UHFFFAOYSA-N 0 0 227.264 0.808 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])C(C)C ZINC000685953202 538897203 /nfs/dbraw/zinc/89/72/03/538897203.db2.gz HMHVYLBTSXYBHC-ZCFIWIBFSA-N 0 0 212.253 0.637 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1csnn1 ZINC000685953193 538897413 /nfs/dbraw/zinc/89/74/13/538897413.db2.gz HIPOIZPNKIUXHT-UHFFFAOYSA-N 0 0 225.233 0.500 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]([NH3+])CC(C)C ZINC000685953234 538897442 /nfs/dbraw/zinc/89/74/42/538897442.db2.gz HYHGGOVOYIQCKE-ZCFIWIBFSA-N 0 0 212.253 0.637 10 0 BCAERN NC(=O)CCn1cc2ccc(N)cc2n1 ZINC000685965398 538911669 /nfs/dbraw/zinc/91/16/69/538911669.db2.gz CIVGNHQMRVIVEK-UHFFFAOYSA-N 0 0 204.233 0.494 10 0 BCAERN CCc1nc(CN2CC[C@H](CCO)C2)no1 ZINC000161599669 349484711 /nfs/dbraw/zinc/48/47/11/349484711.db2.gz YFHOVTAJSWWOKW-SECBINFHSA-N 0 0 225.292 0.836 10 0 BCAERN CNc1nc(N)ncc1Br ZINC000071186569 398144897 /nfs/dbraw/zinc/14/48/97/398144897.db2.gz HEGWXKJVAAVDJL-UHFFFAOYSA-N 0 0 203.043 0.863 10 0 BCAERN O=S1(=O)CCC(n2cn[nH]c2=S)CC1 ZINC000036332425 343978465 /nfs/dbraw/zinc/97/84/65/343978465.db2.gz XVWWRMPQRHXHMD-UHFFFAOYSA-N 0 0 233.318 0.690 10 0 BCAERN CCN(CC)C(=O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000161575929 349474941 /nfs/dbraw/zinc/47/49/41/349474941.db2.gz KZCLIUDLNBYKIY-LLVKDONJSA-N 0 0 228.336 0.559 10 0 BCAERN [NH3+]C[C@@H](COCC(=O)[O-])C(F)(F)F ZINC000071372607 398147641 /nfs/dbraw/zinc/14/76/41/398147641.db2.gz VUMXBZASHLTAHM-BYPYZUCNSA-N 0 0 201.144 0.225 10 0 BCAERN CCC(CC)(CO)NC(=O)CN1CCCC1=O ZINC000053069950 168328472 /nfs/dbraw/zinc/32/84/72/168328472.db2.gz ZARLGEIYFHOJEX-UHFFFAOYSA-N 0 0 242.319 0.276 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ncccn2)C1 ZINC000616612102 349477644 /nfs/dbraw/zinc/47/76/44/349477644.db2.gz NLIKHZMMFLPFPK-MRVPVSSYSA-N 0 0 227.289 0.226 10 0 BCAERN C[C@@H]1NC(=O)N(C[Si](C)(C)C)C1=O ZINC000306277309 398148762 /nfs/dbraw/zinc/14/87/62/398148762.db2.gz FSEPOVFIRPGYTC-LURJTMIESA-N 0 0 200.314 0.804 10 0 BCAERN CN(Cc1cn[nH]c1)C(=O)[C@H]1CC(F)(F)CN1 ZINC000649335196 398152156 /nfs/dbraw/zinc/15/21/56/398152156.db2.gz KURPSGXBDSEDBM-MRVPVSSYSA-N 0 0 244.245 0.365 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)Cc1cc[nH]n1 ZINC000269015476 538919497 /nfs/dbraw/zinc/91/94/97/538919497.db2.gz IMXDEUJFOJOQIP-SECBINFHSA-N 0 0 225.292 0.475 10 0 BCAERN Cc1cc(CN[C@@H]2CCC(=O)N[C@@H]2C)no1 ZINC000282542860 178034004 /nfs/dbraw/zinc/03/40/04/178034004.db2.gz ZZBLJBYSBUYBNB-PSASIEDQSA-N 0 0 223.276 0.740 10 0 BCAERN CN1CC(=O)NC(=O)[C@@H]1c1cccs1 ZINC000307505038 398173449 /nfs/dbraw/zinc/17/34/49/398173449.db2.gz PVZXHIMLJQPKSI-QMMMGPOBSA-N 0 0 210.258 0.377 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cc(CCO)nn1 ZINC000379916848 398174230 /nfs/dbraw/zinc/17/42/30/398174230.db2.gz PQLYPTMQIBTDMD-SECBINFHSA-N 0 0 213.281 0.220 10 0 BCAERN Cc1cc(Cl)nc(N(C)S(C)(=O)=O)n1 ZINC000095751870 178071794 /nfs/dbraw/zinc/07/17/94/178071794.db2.gz ZAYKBGGLSSAGIH-UHFFFAOYSA-N 0 0 235.696 0.834 10 0 BCAERN CC(C)(C)CNC(=O)[C@H]1COCCN1 ZINC000083873065 398186966 /nfs/dbraw/zinc/18/69/66/398186966.db2.gz XKLIMXMAPRJPKY-MRVPVSSYSA-N 0 0 200.282 0.137 10 0 BCAERN CC(=O)Nc1n[nH]c(=O)c2ccccc12 ZINC000095603831 187325768 /nfs/dbraw/zinc/32/57/68/187325768.db2.gz SBENBKBGEBCBOQ-UHFFFAOYSA-N 0 0 203.201 0.882 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C1(O)CCCC1 ZINC000086334647 398191464 /nfs/dbraw/zinc/19/14/64/398191464.db2.gz AYENXXJDXBQRQU-QWRGUYRKSA-N 0 0 241.331 0.959 10 0 BCAERN Cc1cc(F)ccc1S(=O)(=O)NO ZINC000041213307 178092444 /nfs/dbraw/zinc/09/24/44/178092444.db2.gz AZJYBDBMKPJMJL-UHFFFAOYSA-N 0 0 205.210 0.802 10 0 BCAERN Cc1cc(N)ccc1NS(N)(=O)=O ZINC000019423700 178106853 /nfs/dbraw/zinc/10/68/53/178106853.db2.gz JXDMUVFWIVZTOE-UHFFFAOYSA-N 0 0 201.251 0.193 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ncccc1C ZINC000536961186 398200169 /nfs/dbraw/zinc/20/01/69/398200169.db2.gz VPMXOMIJGIEBIA-WCBMZHEXSA-N 0 0 224.260 0.314 10 0 BCAERN Cc1cc(N2CCNC(=O)CC2)ccc1N ZINC000062100404 178116318 /nfs/dbraw/zinc/11/63/18/178116318.db2.gz SQFOWPFBINESMV-UHFFFAOYSA-N 0 0 219.288 0.904 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H]3C[C@@H]3C2)CCOC1 ZINC000619368720 343982833 /nfs/dbraw/zinc/98/28/33/343982833.db2.gz SDNKJONWQZRDFL-CKYFFXLPSA-N 0 0 225.288 0.660 10 0 BCAERN Cc1cc(NC(=O)CCn2ccnn2)n[nH]1 ZINC000082617652 178128843 /nfs/dbraw/zinc/12/88/43/178128843.db2.gz YMLAKFFMTOXPNQ-UHFFFAOYSA-N 0 0 220.236 0.338 10 0 BCAERN Cc1cc(NC(=O)N2CCOC[C@@H]2C)n(C)n1 ZINC000043432798 178136878 /nfs/dbraw/zinc/13/68/78/178136878.db2.gz GDVQNOKEXAANLY-VIFPVBQESA-N 0 0 238.291 0.981 10 0 BCAERN Cc1cc(NC(=O)c2ccc(N)nn2)on1 ZINC000050693949 178150058 /nfs/dbraw/zinc/15/00/58/178150058.db2.gz MIGMWQIZXRGWRU-UHFFFAOYSA-N 0 0 219.204 0.608 10 0 BCAERN Cc1cc(NC(=O)c2cccnc2N)n(C)n1 ZINC000050212681 178151560 /nfs/dbraw/zinc/15/15/60/178151560.db2.gz VHGBRJGRZFWSHI-UHFFFAOYSA-N 0 0 231.259 0.958 10 0 BCAERN Cc1cc(NC(=O)c2nonc2N)on1 ZINC000054419676 178153184 /nfs/dbraw/zinc/15/31/84/178153184.db2.gz ZJEDFEHGTYDKMJ-UHFFFAOYSA-N 0 0 209.165 0.201 10 0 BCAERN Cc1n[nH]c2c1nc(C)cc2NCCO ZINC000001536935 178161987 /nfs/dbraw/zinc/16/19/87/178161987.db2.gz SXMISPDOQKREMM-UHFFFAOYSA-N 0 0 206.249 0.979 10 0 BCAERN OC[C@@H]1CN(c2ncncc2Cl)CCO1 ZINC000163710504 538929940 /nfs/dbraw/zinc/92/99/40/538929940.db2.gz KJBKVGCCDQBBDA-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cccnc1 ZINC000616648345 398221926 /nfs/dbraw/zinc/22/19/26/398221926.db2.gz KCZDAGCANKHGNE-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN C[C@H]1C[C@@H](O)CN1c1nc(N)ns1 ZINC000306641317 361750798 /nfs/dbraw/zinc/75/07/98/361750798.db2.gz QKXLWRBVXKMKKT-CRCLSJGQSA-N 0 0 200.267 0.080 10 0 BCAERN Cc1cc(N2CC[C@H](CCO)C2)ncn1 ZINC000161925302 349521774 /nfs/dbraw/zinc/52/17/74/349521774.db2.gz UPXFDGMQGYYHHS-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN Cc1nn(C)c(Cl)c1CN1CCS1(=O)=O ZINC000306641372 361753919 /nfs/dbraw/zinc/75/39/19/361753919.db2.gz QPJJFXFKPMTRBN-UHFFFAOYSA-N 0 0 249.723 0.527 10 0 BCAERN Cc1cc(S(N)(=O)=O)c(OC2CC2)cn1 ZINC000095721389 178216564 /nfs/dbraw/zinc/21/65/64/178216564.db2.gz RWOVUHQXKKRPGP-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Cc1cc(S(N)(=O)=O)cc(N)c1F ZINC000011801014 178216638 /nfs/dbraw/zinc/21/66/38/178216638.db2.gz YCZSTZFTBOZWIL-UHFFFAOYSA-N 0 0 204.226 0.364 10 0 BCAERN O=C([O-])C[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000070821356 361774365 /nfs/dbraw/zinc/77/43/65/361774365.db2.gz GGEPJYIADFZQBA-JTQLQIEISA-N 0 0 231.317 0.669 10 0 BCAERN O=c1cc(N(CCO)Cc2ccccc2)nc[nH]1 ZINC000164611316 538933578 /nfs/dbraw/zinc/93/35/78/538933578.db2.gz BBMXLZXOOJIRHW-UHFFFAOYSA-N 0 0 245.282 0.769 10 0 BCAERN Cc1cc([C@@H](C)N[C@@H]2CCCNC2=O)no1 ZINC000309372142 178230625 /nfs/dbraw/zinc/23/06/25/178230625.db2.gz CCYDCKVLAVTKBC-RKDXNWHRSA-N 0 0 223.276 0.912 10 0 BCAERN Cc1cc([C@H]2NCCNC2=O)cc(C)c1O ZINC000051925001 178268884 /nfs/dbraw/zinc/26/88/84/178268884.db2.gz KQQGNZGBZJLXMO-SNVBAGLBSA-N 0 0 220.272 0.770 10 0 BCAERN COC(=O)c1nn(C[C@@H](C)OC)cc1N ZINC000229723196 538940800 /nfs/dbraw/zinc/94/08/00/538940800.db2.gz RWTGSEZLLUJGFY-ZCFIWIBFSA-N 0 0 213.237 0.287 10 0 BCAERN CCC(CC)N(C)C(=O)c1nonc1N ZINC000054420147 168367385 /nfs/dbraw/zinc/36/73/85/168367385.db2.gz ZXUPHCOVPJXTOL-UHFFFAOYSA-N 0 0 212.253 0.912 10 0 BCAERN Cc1ccc(=O)n(C[C@H](C)C(N)=S)n1 ZINC000028088519 178361491 /nfs/dbraw/zinc/36/14/91/178361491.db2.gz RBIAUMKNYPHAMU-LURJTMIESA-N 0 0 211.290 0.474 10 0 BCAERN CCn1ncnc1CN1CCC[C@@H](O)[C@@H]1C ZINC000384759567 398259749 /nfs/dbraw/zinc/25/97/49/398259749.db2.gz AGNNITSUMAIYKO-VHSXEESVSA-N 0 0 224.308 0.643 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@H]1COCCO1 ZINC000042508491 168374327 /nfs/dbraw/zinc/37/43/27/168374327.db2.gz RXAWHVVIJHZGLA-LLVKDONJSA-N 0 0 245.319 0.411 10 0 BCAERN Cc1ccc(C(=O)N(CCO)CCO)cc1N ZINC000037825397 178383054 /nfs/dbraw/zinc/38/30/54/178383054.db2.gz DWKHOSUVHAHNCU-UHFFFAOYSA-N 0 0 238.287 0.004 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)[C@H]1CSCN1 ZINC000381617896 398267000 /nfs/dbraw/zinc/26/70/00/398267000.db2.gz WMLPWKZZPAYUTD-DJLDLDEBSA-N 0 0 230.333 0.069 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@H](C)NC(C)=O ZINC000042508020 168373559 /nfs/dbraw/zinc/37/35/59/168373559.db2.gz RXARSVZUKCAZLT-VIFPVBQESA-N 0 0 244.335 0.521 10 0 BCAERN CCOC(=O)c1cnc(CCOC)[nH]c1=O ZINC000034622806 538954436 /nfs/dbraw/zinc/95/44/36/538954436.db2.gz CYLCTOSHCHUDLT-UHFFFAOYSA-N 0 0 226.232 0.136 10 0 BCAERN COC[C@@H](C)C(=O)NC1CCC(CO)CC1 ZINC000181029140 538959452 /nfs/dbraw/zinc/95/94/52/538959452.db2.gz YBZBAVPTQDLXIB-KPPDAEKUSA-N 0 0 229.320 0.936 10 0 BCAERN Cn1nncc1C(=O)CNC(=O)OC(C)(C)C ZINC000405601063 538960334 /nfs/dbraw/zinc/96/03/34/538960334.db2.gz MKKFZSBHAWAPKJ-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN CC(C)(C)OC(=O)N1[C@H](CO)C[C@H]1CO ZINC000138771502 342683605 /nfs/dbraw/zinc/68/36/05/342683605.db2.gz ZEVITVQAVGWZKZ-YUMQZZPRSA-N 0 0 217.265 0.349 10 0 BCAERN Cn1ncc(C(=O)CNC(=O)OC(C)(C)C)n1 ZINC000405587370 538960418 /nfs/dbraw/zinc/96/04/18/538960418.db2.gz HVQMCCSQDWWBKR-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN O=C1CCC[C@H]1CCN1CCS1(=O)=O ZINC000306644006 361829893 /nfs/dbraw/zinc/82/98/93/361829893.db2.gz YKRHQYNXINQHBF-QMMMGPOBSA-N 0 0 217.290 0.391 10 0 BCAERN O=C1CCN(C[C@@H]2CCSC2)C(=O)C1 ZINC000228576423 361849266 /nfs/dbraw/zinc/84/92/66/361849266.db2.gz SGMUMVQZEIEQHN-QMMMGPOBSA-N 0 0 213.302 0.931 10 0 BCAERN C[C@H]1C[C@@H](CNC(=S)NN)CCO1 ZINC000306649829 361845906 /nfs/dbraw/zinc/84/59/06/361845906.db2.gz DWUCJIRRKLMRNN-BQBZGAKWSA-N 0 0 203.311 0.139 10 0 BCAERN Cc1cn(C[C@H]2CC(=O)N(C)C2)nc1N ZINC000722748607 538962325 /nfs/dbraw/zinc/96/23/25/538962325.db2.gz ZXSRXURXKSAVBL-QMMMGPOBSA-N 0 0 208.265 0.252 10 0 BCAERN Cc1cn(-c2ccc3n(c2=O)CCOC3=O)cn1 ZINC000144555578 342746711 /nfs/dbraw/zinc/74/67/11/342746711.db2.gz OHSVUZLFGBAXDD-UHFFFAOYSA-N 0 0 245.238 0.513 10 0 BCAERN CC1CC(C(=O)N[C@H]2CCNC(=O)CC2)C1 ZINC000616357655 342720566 /nfs/dbraw/zinc/72/05/66/342720566.db2.gz CIEATLFAXUSYNW-UDNWOFFPSA-N 0 0 224.304 0.817 10 0 BCAERN CCNC(=S)N1CC[C@H](C)[C@H](O)C1 ZINC000306658981 361869185 /nfs/dbraw/zinc/86/91/85/361869185.db2.gz JDYSRCILOJEPMX-JGVFFNPUSA-N 0 0 202.323 0.584 10 0 BCAERN Cn1ccc2cc(S(N)(=O)=O)ccc21 ZINC000034751460 342731676 /nfs/dbraw/zinc/73/16/76/342731676.db2.gz SHFARUOLTMZNRV-UHFFFAOYSA-N 0 0 210.258 0.826 10 0 BCAERN CNS(=O)(=O)c1cccc([C@H](C)O)c1 ZINC000035634218 342753503 /nfs/dbraw/zinc/75/35/03/342753503.db2.gz LOLUODJNRPEEKC-ZETCQYMHSA-N 0 0 215.274 0.648 10 0 BCAERN CCOC(=O)[C@]1(O)CCN(c2ccccc2)C1=O ZINC000145552308 342760878 /nfs/dbraw/zinc/76/08/78/342760878.db2.gz YPXMOHRUIGOCJJ-ZDUSSCGKSA-N 0 0 249.266 0.718 10 0 BCAERN NC(=O)c1cc(-c2ccc(CO)cc2)no1 ZINC000145923397 342763314 /nfs/dbraw/zinc/76/33/14/342763314.db2.gz HBTOLRGUSUUFOO-UHFFFAOYSA-N 0 0 218.212 0.933 10 0 BCAERN COC(=O)[C@H](C)c1ccc(NCCO)nc1 ZINC000146223919 342768159 /nfs/dbraw/zinc/76/81/59/342768159.db2.gz VTHQRNQGNQBJEY-MRVPVSSYSA-N 0 0 224.260 0.762 10 0 BCAERN COC(=O)c1occc1CN[C@@H]1C[C@H]1CO ZINC000309645046 342775568 /nfs/dbraw/zinc/77/55/68/342775568.db2.gz LYGAVEZCOWCCGB-DTWKUNHWSA-N 0 0 225.244 0.537 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@@H]1CCCCNC1=O ZINC000043067744 342751031 /nfs/dbraw/zinc/75/10/31/342751031.db2.gz JLECXWCMLZHTDD-NXEZZACHSA-N 0 0 241.335 0.999 10 0 BCAERN CCOC(=O)N1CC[C@@H](c2nnc[nH]2)C1 ZINC000616613174 349619398 /nfs/dbraw/zinc/61/93/98/349619398.db2.gz OQTVCSKAOCTXET-SSDOTTSWSA-N 0 0 210.237 0.751 10 0 BCAERN CCOC(=O)c1cnn(C)c1C(OC)OC ZINC000148461485 342791293 /nfs/dbraw/zinc/79/12/93/342791293.db2.gz NGEMQMUQBYZPGQ-UHFFFAOYSA-N 0 0 228.248 0.888 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)C2(O)CCC2)C1 ZINC000185324017 538969978 /nfs/dbraw/zinc/96/99/78/538969978.db2.gz KUDOWJNZCIUREW-JTQLQIEISA-N 0 0 226.320 0.502 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@@H](CO)O1 ZINC000299963230 342794260 /nfs/dbraw/zinc/79/42/60/342794260.db2.gz LTCMVCLYRLKIRK-ZIQFBCGOSA-N 0 0 239.315 0.641 10 0 BCAERN CC(C)[C@H](CO)NC(=O)[C@H]1CCCO1 ZINC000032010006 342796267 /nfs/dbraw/zinc/79/62/67/342796267.db2.gz GFYNQOTVVCRPGG-DTWKUNHWSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)CCO ZINC000188300971 538978301 /nfs/dbraw/zinc/97/83/01/538978301.db2.gz OPQXQSJQPWJZTF-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN CCc1cc(N[C@H]2CCOC[C@H]2O)nc(C)n1 ZINC000624687380 342816138 /nfs/dbraw/zinc/81/61/38/342816138.db2.gz PXZWNYPMBSOWHU-WDEREUQCSA-N 0 0 237.303 0.909 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1nccc2nccnc21 ZINC000624687045 342816231 /nfs/dbraw/zinc/81/62/31/342816231.db2.gz TUHQHJJDJKJJDV-SCZZXKLOSA-N 0 0 246.270 0.587 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncnc2[nH]ccc21 ZINC000624687393 342816241 /nfs/dbraw/zinc/81/62/41/342816241.db2.gz QFOSZQCMMKLBQT-DTWKUNHWSA-N 0 0 234.259 0.520 10 0 BCAERN Cc1cccc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624687015 342816299 /nfs/dbraw/zinc/81/62/99/342816299.db2.gz PMOGWHAYQCCXRS-UWVGGRQHSA-N 0 0 208.261 0.952 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@H]2O)ncn1 ZINC000624680828 342818570 /nfs/dbraw/zinc/81/85/70/342818570.db2.gz DEMZDTLCJMAZDT-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN COc1cc(C)nc(N[C@H]2CCOC[C@H]2O)n1 ZINC000624688913 342820497 /nfs/dbraw/zinc/82/04/97/342820497.db2.gz XKBCMQSPSOIEOE-DTWKUNHWSA-N 0 0 239.275 0.355 10 0 BCAERN C[C@H](C[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1)C(=O)[O-] ZINC000069720137 342823230 /nfs/dbraw/zinc/82/32/30/342823230.db2.gz SAOCHVOZBHFVPH-HLTSFMKQSA-N 0 0 200.282 0.376 10 0 BCAERN CSc1nc(N)nc(-c2cnns2)n1 ZINC000126968732 342807695 /nfs/dbraw/zinc/80/76/95/342807695.db2.gz GQPHHXFMCMRHIY-UHFFFAOYSA-N 0 0 226.290 0.694 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H](C)S1 ZINC000097711890 342827994 /nfs/dbraw/zinc/82/79/94/342827994.db2.gz RXDPQLTURJRHCZ-HRDYMLBCSA-N 0 0 242.344 0.475 10 0 BCAERN NC(=O)CC1CN(C(=O)NC2CCCCC2)C1 ZINC000382403072 361928765 /nfs/dbraw/zinc/92/87/65/361928765.db2.gz WPSTYRKZEJRPHR-UHFFFAOYSA-N 0 0 239.319 0.836 10 0 BCAERN O=S1(=O)CC[C@H](n2cnnc2Cl)C1 ZINC000071052888 361936555 /nfs/dbraw/zinc/93/65/55/361936555.db2.gz GRULHDYSDPEJBH-YFKPBYRVSA-N 0 0 221.669 0.291 10 0 BCAERN CCc1nnc(Cl)n1[C@H]1CCS(=O)(=O)C1 ZINC000071052893 361936588 /nfs/dbraw/zinc/93/65/88/361936588.db2.gz ORBYEWGTQJAGGA-LURJTMIESA-N 0 0 249.723 0.854 10 0 BCAERN O=S1(=O)CC[C@H](Cn2cnnc2Cl)C1 ZINC000071054348 361938891 /nfs/dbraw/zinc/93/88/91/361938891.db2.gz CNQOROLVWCAJQW-ZCFIWIBFSA-N 0 0 235.696 0.366 10 0 BCAERN CCc1nnc(Cl)n1C[C@@H]1COCCO1 ZINC000071055794 361939272 /nfs/dbraw/zinc/93/92/72/361939272.db2.gz IURSNBHMNPTMTN-SSDOTTSWSA-N 0 0 231.683 0.909 10 0 BCAERN Nc1nc(Cl)cc(NC[C@H](O)C(F)F)n1 ZINC000226572459 342837318 /nfs/dbraw/zinc/83/73/18/342837318.db2.gz CBKOLSHCQFAZFE-VKHMYHEASA-N 0 0 238.625 0.750 10 0 BCAERN Cc1nc(C)c(F)c(NCc2cn[nH]n2)n1 ZINC000381541457 539003472 /nfs/dbraw/zinc/00/34/72/539003472.db2.gz IABKRYBRZLUIDU-UHFFFAOYSA-N 0 0 222.227 0.385 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@H](CO)C2)cs1 ZINC000381607868 539004924 /nfs/dbraw/zinc/00/49/24/539004924.db2.gz QYBBWQKOMRXQSJ-JTQLQIEISA-N 0 0 241.312 0.890 10 0 BCAERN Cc1cccc(O)c1C(=O)N[C@@H]1CCCNC1=O ZINC000624925836 342838109 /nfs/dbraw/zinc/83/81/09/342838109.db2.gz UEVDOJIEQIMKPA-SECBINFHSA-N 0 0 248.282 0.709 10 0 BCAERN Cc1nc2sccn2c1CS(N)(=O)=O ZINC000050349747 539010414 /nfs/dbraw/zinc/01/04/14/539010414.db2.gz PVCVDYRBJJQLJU-UHFFFAOYSA-N 0 0 231.302 0.493 10 0 BCAERN CON(C)C(=O)[C@H]1C[C@H]1c1cncnc1 ZINC000238345964 259325604 /nfs/dbraw/zinc/32/56/04/259325604.db2.gz STGYWBOEIKXJEP-IUCAKERBSA-N 0 0 207.233 0.600 10 0 BCAERN O=C1C(=O)N(CCO)c2cc(Cl)ccc21 ZINC000042375516 361987587 /nfs/dbraw/zinc/98/75/87/361987587.db2.gz QDJDCQXINFYDLG-UHFFFAOYSA-N 0 0 225.631 0.862 10 0 BCAERN CCc1cnn([C@H](C)[C@@H](N)C(=O)OC)c1 ZINC000710720155 539028088 /nfs/dbraw/zinc/02/80/88/539028088.db2.gz UAOYCNJVDIOTCJ-VXNVDRBHSA-N 0 0 211.265 0.507 10 0 BCAERN COC(=O)[C@@H](N)[C@@H](C)n1cc(Cl)c(C)n1 ZINC000710773611 539028136 /nfs/dbraw/zinc/02/81/36/539028136.db2.gz PYHVFSHCFPNAJI-SVRRBLITSA-N 0 0 231.683 0.906 10 0 BCAERN CCc1cnn([C@@H](C)[C@H](N)C(=O)OC)c1 ZINC000710720148 539028140 /nfs/dbraw/zinc/02/81/40/539028140.db2.gz UAOYCNJVDIOTCJ-CBAPKCEASA-N 0 0 211.265 0.507 10 0 BCAERN CC1(C)CC[NH+](CC[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000062533067 539016779 /nfs/dbraw/zinc/01/67/79/539016779.db2.gz IQUZKOVOPQUDDB-SECBINFHSA-N 0 0 214.309 0.910 10 0 BCAERN CCCn1nc(C)c(S(N)(=O)=O)c1C ZINC000042415299 361998746 /nfs/dbraw/zinc/99/87/46/361998746.db2.gz BPJSEQQSPDUAEP-UHFFFAOYSA-N 0 0 217.294 0.557 10 0 BCAERN C[C@@H](C1CC1)n1cc(S(N)(=O)=O)cn1 ZINC000042415296 361999259 /nfs/dbraw/zinc/99/92/59/361999259.db2.gz LUUKEZZXMHIWIQ-LURJTMIESA-N 0 0 215.278 0.502 10 0 BCAERN CCn1ncnc1C[C@H]1CSCC1=O ZINC000134556391 342865682 /nfs/dbraw/zinc/86/56/82/342865682.db2.gz IBXCHSGWSVJGLV-ZETCQYMHSA-N 0 0 211.290 0.773 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N[C@H]1CCO[C@H]1C ZINC000134560618 342866076 /nfs/dbraw/zinc/86/60/76/342866076.db2.gz USUGNROWQCYACN-ACZMJKKPSA-N 0 0 216.306 0.202 10 0 BCAERN Cn1ncc(Br)c1[C@@]12COC[C@@H]1O2 ZINC000521401592 398305203 /nfs/dbraw/zinc/30/52/03/398305203.db2.gz LEVGVWMLMADJBW-POYBYMJQSA-N 0 0 245.076 0.807 10 0 BCAERN COc1cc([C@@H](CCO)NO)ccc1O ZINC000308762706 342870025 /nfs/dbraw/zinc/87/00/25/342870025.db2.gz QUWKISKVBAXWDR-MRVPVSSYSA-N 0 0 213.233 0.803 10 0 BCAERN CCNC(=S)N1CCN(C)C[C@@H]1C ZINC000233511556 342871960 /nfs/dbraw/zinc/87/19/60/342871960.db2.gz NRCFWRRDASDUGQ-QMMMGPOBSA-N 0 0 201.339 0.517 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1nc(N)ns1 ZINC000134603158 342872817 /nfs/dbraw/zinc/87/28/17/342872817.db2.gz LMGNQPCQIMSMAM-RFZPGFLSSA-N 0 0 200.267 0.710 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C(F)(F)F)C1 ZINC000134693039 342877384 /nfs/dbraw/zinc/87/73/84/342877384.db2.gz HPNMJJAAPSXWJB-SSDOTTSWSA-N 0 0 240.225 0.386 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C(C)C)C1 ZINC000134692120 342877596 /nfs/dbraw/zinc/87/75/96/342877596.db2.gz AQHBWZOLAKFOEL-JTQLQIEISA-N 0 0 214.309 0.479 10 0 BCAERN CCN(CC)C(=O)NC[C@H]1CN(CC)CCO1 ZINC000134702635 342877904 /nfs/dbraw/zinc/87/79/04/342877904.db2.gz RYASQJXJZYGCJY-NSHDSACASA-N 0 0 243.351 0.759 10 0 BCAERN CCCCNC(=O)NC[C@H]1CN(CC)CCO1 ZINC000134705336 342878373 /nfs/dbraw/zinc/87/83/73/342878373.db2.gz KRKCMMPGCRLKBC-NSHDSACASA-N 0 0 243.351 0.806 10 0 BCAERN C[C@H]1C[C@]2(CCO1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226595189 342899379 /nfs/dbraw/zinc/89/93/79/342899379.db2.gz CPBVJURWEIWICM-LKEWCRSYSA-N 0 0 217.290 0.671 10 0 BCAERN CNc1cc(C)ccc1S(N)(=O)=O ZINC000165194937 342881660 /nfs/dbraw/zinc/88/16/60/342881660.db2.gz ZSTWWDZALWUIEV-UHFFFAOYSA-N 0 0 200.263 0.684 10 0 BCAERN COc1c(Cl)ncnc1-n1cncn1 ZINC000134770633 342884038 /nfs/dbraw/zinc/88/40/38/342884038.db2.gz GHIKNKHPSDUTPQ-UHFFFAOYSA-N 0 0 211.612 0.719 10 0 BCAERN COC(=O)c1cn(C[C@@H](OC)C2CC2)nn1 ZINC000400233708 398320656 /nfs/dbraw/zinc/32/06/56/398320656.db2.gz HWXRRKZFWJJLGD-SECBINFHSA-N 0 0 225.248 0.490 10 0 BCAERN C[C@@H](CC(=O)N[C@@H]1CCNC1=O)C(F)(F)F ZINC000628036134 342889674 /nfs/dbraw/zinc/88/96/74/342889674.db2.gz OBIACLWIUDKZIT-NTSWFWBYSA-N 0 0 238.209 0.580 10 0 BCAERN CCOC(=O)CC1=C(C)CCN(N)C1=O ZINC000166943875 398322327 /nfs/dbraw/zinc/32/23/27/398322327.db2.gz VIBJUGHPDTWYOP-UHFFFAOYSA-N 0 0 212.249 0.362 10 0 BCAERN NS(=O)(=O)NCC=C(Cl)Cl ZINC000407243551 342907847 /nfs/dbraw/zinc/90/78/47/342907847.db2.gz YYDSYQLTSYPHFX-UHFFFAOYSA-N 0 0 205.066 0.099 10 0 BCAERN Cc1nnc(CN(C)[C@H]2CCC[C@@H]2O)o1 ZINC000352657233 398322822 /nfs/dbraw/zinc/32/28/22/398322822.db2.gz FORSMKLHACAUNT-IUCAKERBSA-N 0 0 211.265 0.723 10 0 BCAERN COC(=O)c1sc(N)nc1-c1nccn1C ZINC000116505585 342927857 /nfs/dbraw/zinc/92/78/57/342927857.db2.gz IXYLWYYOCRPMQT-UHFFFAOYSA-N 0 0 238.272 0.912 10 0 BCAERN C[C@]1(C(=O)Nc2cncnc2)CCCC[NH2+]1 ZINC000232088824 259330069 /nfs/dbraw/zinc/33/00/69/259330069.db2.gz QTVIWHSTFILLIK-LLVKDONJSA-N 0 0 220.276 0.947 10 0 BCAERN O=Cc1ccc(C=Nn2cnnc2)cc1 ZINC000254905210 398328354 /nfs/dbraw/zinc/32/83/54/398328354.db2.gz SLSVUCGPWOFBGO-UHFFFAOYSA-N 0 0 200.201 0.973 10 0 BCAERN COC(=O)[C@H](CC(C)C)N1CCO[C@@H](CO)C1 ZINC000351873996 536650581 /nfs/dbraw/zinc/65/05/81/536650581.db2.gz ZDQGLLCVEGUFFR-MNOVXSKESA-N 0 0 245.319 0.267 10 0 BCAERN CCN(CC)S(=O)(=O)c1ncccc1N ZINC000071779502 259332182 /nfs/dbraw/zinc/33/21/82/259332182.db2.gz SBYCMRNQAMHDBG-UHFFFAOYSA-N 0 0 229.305 0.694 10 0 BCAERN COc1ccc(C[C@@H]2NCCNC2=O)cc1 ZINC000071522369 259332265 /nfs/dbraw/zinc/33/22/65/259332265.db2.gz GTMUQFKKJHYIAT-NSHDSACASA-N 0 0 220.272 0.326 10 0 BCAERN CC(C)(C)NS(=O)(=O)C1(CO)CC1 ZINC000142112515 398343795 /nfs/dbraw/zinc/34/37/95/398343795.db2.gz VJVJWQWONKBJKM-UHFFFAOYSA-N 0 0 207.295 0.229 10 0 BCAERN CNc1ncc(Cl)nc1C(=O)OC ZINC000144936166 398344223 /nfs/dbraw/zinc/34/42/23/398344223.db2.gz XOSBHPWEXFOYHT-UHFFFAOYSA-N 0 0 201.613 0.958 10 0 BCAERN CSC[C@@H](C)N(C)c1ccc2nnnn2n1 ZINC000301337055 187206112 /nfs/dbraw/zinc/20/61/12/187206112.db2.gz OKJYVNVGGZVXBO-SSDOTTSWSA-N 0 0 238.320 0.707 10 0 BCAERN CC(C)CNC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000040168697 342959054 /nfs/dbraw/zinc/95/90/54/342959054.db2.gz NYIXVPNMAIXMLV-QMMMGPOBSA-N 0 0 232.305 0.252 10 0 BCAERN Ic1nccn2cnnc12 ZINC000167721651 346905294 /nfs/dbraw/zinc/90/52/94/346905294.db2.gz SONGIAOTCNSHNK-UHFFFAOYSA-N 0 0 246.011 0.729 10 0 BCAERN C[C@]1(O)CC[N@H+](Cc2cnc(N)s2)C1 ZINC000219830777 342974896 /nfs/dbraw/zinc/97/48/96/342974896.db2.gz QFLNDQKICQGJKR-VIFPVBQESA-N 0 0 213.306 0.682 10 0 BCAERN CC(C)C[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000360935182 187217305 /nfs/dbraw/zinc/21/73/05/187217305.db2.gz ASPQJLFEBKWJSR-GHMZBOCLSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@H]1C[C@H]1Nc1cncc(-n2cncn2)n1 ZINC000309820597 343020767 /nfs/dbraw/zinc/02/07/67/343020767.db2.gz WFDRHKPCTZEKCY-JGVFFNPUSA-N 0 0 216.248 0.878 10 0 BCAERN O=C(c1cccnc1)[C@@H]1CCS(=O)(=O)C1 ZINC000043299635 343040961 /nfs/dbraw/zinc/04/09/61/343040961.db2.gz FUVSVPDHGFTFOQ-SECBINFHSA-N 0 0 225.269 0.699 10 0 BCAERN O=C([C@H]1CCS(=O)(=O)C1)[C@H]1CCOC1 ZINC000043299750 343041220 /nfs/dbraw/zinc/04/12/20/343041220.db2.gz ONGYJZWRFZQWSI-YUMQZZPRSA-N 0 0 218.274 0.027 10 0 BCAERN NN1C(=O)N[C@]2(CCc3ccccc3C2)C1=O ZINC000118609521 343050778 /nfs/dbraw/zinc/05/07/78/343050778.db2.gz ROKNBKIGAILXHG-LBPRGKRZSA-N 0 0 231.255 0.340 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCC[C@H]2O)[C@@H]1C(=O)[O-] ZINC000299905950 349789980 /nfs/dbraw/zinc/78/99/80/349789980.db2.gz DOUBSJRRINNAMS-KYXWUPHJSA-N 0 0 213.277 0.695 10 0 BCAERN NS(=O)(=O)OCCCc1ccccc1 ZINC000012465845 343054414 /nfs/dbraw/zinc/05/44/14/343054414.db2.gz VPCSRUFNWWQSSP-UHFFFAOYSA-N 0 0 215.274 0.839 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)CC2)C1 ZINC000084757986 343066780 /nfs/dbraw/zinc/06/67/80/343066780.db2.gz VZPWCVRWYKRXPU-UHFFFAOYSA-N 0 0 210.277 0.381 10 0 BCAERN NC1=NC(=O)[C@]2(CCN(Cc3ccccc3)C2)O1 ZINC000228588724 362006224 /nfs/dbraw/zinc/00/62/24/362006224.db2.gz LFCMNXYVVQPILQ-CYBMUJFWSA-N 0 0 245.282 0.503 10 0 BCAERN [NH3+]Cc1ccc([C@@H]2CNC(=O)[C@H](C(=O)[O-])C2)cc1 ZINC000584880659 343081342 /nfs/dbraw/zinc/08/13/42/343081342.db2.gz AAXMGPWQGYMLLC-WDEREUQCSA-N 0 0 248.282 0.450 10 0 BCAERN [NH3+]Cc1cccc([C@@H]2CNC(=O)[C@@H](C(=O)[O-])C2)c1 ZINC000584881652 343082684 /nfs/dbraw/zinc/08/26/84/343082684.db2.gz ZHIBJBNVLHBTPN-QWRGUYRKSA-N 0 0 248.282 0.450 10 0 BCAERN [NH3+]Cc1cccc([C@H]2CNC(=O)[C@@H](C(=O)[O-])C2)c1 ZINC000584881651 343082694 /nfs/dbraw/zinc/08/26/94/343082694.db2.gz ZHIBJBNVLHBTPN-MNOVXSKESA-N 0 0 248.282 0.450 10 0 BCAERN CC(C)O[C@@H]1CS(=O)(=O)CCC1=O ZINC000584883495 343086226 /nfs/dbraw/zinc/08/62/26/343086226.db2.gz QCWCZUBOESGGOA-MRVPVSSYSA-N 0 0 206.263 0.168 10 0 BCAERN CC[C@@]1(C(=O)OC)N[C@@H](C)Cc2nc[nH]c21 ZINC000584883896 343087412 /nfs/dbraw/zinc/08/74/12/343087412.db2.gz WCDWRXFIJGHLPQ-WRWORJQWSA-N 0 0 223.276 0.722 10 0 BCAERN C[C@@H](NC1N=NC(=S)S1)C(=O)N(C)C ZINC000042572157 362009899 /nfs/dbraw/zinc/00/98/99/362009899.db2.gz KEZUPFAZFJNBPJ-SCSAIBSYSA-N 0 0 232.334 0.715 10 0 BCAERN CCC1(NC(=O)[C@H]2CNC(=O)C2)CCOCC1 ZINC000335844161 187231340 /nfs/dbraw/zinc/23/13/40/187231340.db2.gz VBTOHAUGBXKQFJ-SECBINFHSA-N 0 0 240.303 0.198 10 0 BCAERN Cn1c(N)nnc1S[C@H]1CCC[C@@H]1O ZINC000042584179 362012051 /nfs/dbraw/zinc/01/20/51/362012051.db2.gz UCSFCQDFIDKEMR-WDSKDSINSA-N 0 0 214.294 0.403 10 0 BCAERN CN(C)S(=O)(=O)C(F)(F)C(F)F ZINC000141649279 343097530 /nfs/dbraw/zinc/09/75/30/343097530.db2.gz BQLDXKBSEINTCF-UHFFFAOYSA-N 0 0 209.164 0.736 10 0 BCAERN CC(=O)Nc1cc(=O)cc(NC(C)=O)[nH]1 ZINC000196410295 187233926 /nfs/dbraw/zinc/23/39/26/187233926.db2.gz AXMGBCVBEKISLF-UHFFFAOYSA-N 0 0 209.205 0.292 10 0 BCAERN CCOC(=O)CC(=O)COCC1CC1 ZINC000082671478 362097914 /nfs/dbraw/zinc/09/79/14/362097914.db2.gz FQLQKMMZNUMXBX-UHFFFAOYSA-N 0 0 200.234 0.935 10 0 BCAERN COC(=O)[C@H]1COCCN1C(C)(C)C ZINC000142772920 343112687 /nfs/dbraw/zinc/11/26/87/343112687.db2.gz ZLCBWTYLDVDBHU-MRVPVSSYSA-N 0 0 201.266 0.659 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1ccncn1 ZINC000275105549 187238003 /nfs/dbraw/zinc/23/80/03/187238003.db2.gz DKALNRPKGRCYQH-SECBINFHSA-N 0 0 223.276 0.613 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2ccc[nH]c1-2 ZINC000039408167 343125787 /nfs/dbraw/zinc/12/57/87/343125787.db2.gz DDYJWOQQTRFVLC-ZETCQYMHSA-N 0 0 206.201 0.680 10 0 BCAERN Nc1ccccc1[C@H]1C[NH2+]CCN1C(=O)[O-] ZINC000144297325 343132219 /nfs/dbraw/zinc/13/22/19/343132219.db2.gz LVSXZZXCZUSGGF-SNVBAGLBSA-N 0 0 221.260 0.893 10 0 BCAERN CCOC(=O)[C@H](O)C1(C(=O)OCC)CC1 ZINC000144730560 343137839 /nfs/dbraw/zinc/13/78/39/343137839.db2.gz OYNNHRWOYLILCD-ZETCQYMHSA-N 0 0 216.233 0.254 10 0 BCAERN CSc1ncccc1C(=O)NCCO ZINC000035116864 343142478 /nfs/dbraw/zinc/14/24/78/343142478.db2.gz QULFGXCFLMYCLJ-UHFFFAOYSA-N 0 0 212.274 0.526 10 0 BCAERN CNCc1nn(C)c(C#N)c1Br ZINC000145006140 343144698 /nfs/dbraw/zinc/14/46/98/343144698.db2.gz PEELXGPDHUXMEG-UHFFFAOYSA-N 0 0 229.081 0.774 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(O)cc(F)c1 ZINC000095640115 343154659 /nfs/dbraw/zinc/15/46/59/343154659.db2.gz IXANEDBEHRGAPH-SECBINFHSA-N 0 0 213.208 0.574 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NC[C@H](CC(C)C)C(=O)[O-] ZINC000094703852 343156611 /nfs/dbraw/zinc/15/66/11/343156611.db2.gz USZUHMMSXIRSEN-UWVGGRQHSA-N 0 0 244.335 0.977 10 0 BCAERN C[C@H](O)C[N@@H+]1CCN(Cc2c[nH]cn2)C[C@H]1C ZINC000245726260 136272371 /nfs/dbraw/zinc/27/23/71/136272371.db2.gz IUORZBYFERPDJU-MNOVXSKESA-N 0 0 238.335 0.297 10 0 BCAERN CC(C)C[C@@H]([NH3+])[C@](O)(Cc1c[nH]cn1)C(=O)[O-] ZINC000003873097 187246895 /nfs/dbraw/zinc/24/68/95/187246895.db2.gz WZFDNGAENBEYMA-MWLCHTKSSA-N 0 0 241.291 0.141 10 0 BCAERN O=C1NC(=O)[C@]2(CCc3cc(F)ccc32)N1 ZINC000166520251 343212929 /nfs/dbraw/zinc/21/29/29/343212929.db2.gz SLSKROSYMJPFNB-LLVKDONJSA-N 0 0 220.203 0.807 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1c[nH]c2ccccc2c1=O ZINC000031518613 343220073 /nfs/dbraw/zinc/22/00/73/343220073.db2.gz HEMXMJXUGSSOBY-SECBINFHSA-N 0 0 218.212 0.613 10 0 BCAERN CC(C)[C@@H](C)NC(=O)NCC(=O)N(C)C ZINC000047684883 136276978 /nfs/dbraw/zinc/27/69/78/136276978.db2.gz USLJJGMAUBLBST-MRVPVSSYSA-N 0 0 215.297 0.418 10 0 BCAERN C[C@@H]1C[C@H](n2c(=O)[nH][nH]c2=S)CO1 ZINC000401343649 362119566 /nfs/dbraw/zinc/11/95/66/362119566.db2.gz BYZRARNBZMZUBK-UHNVWZDZSA-N 0 0 201.251 0.622 10 0 BCAERN CC(C)(C[NH+]1CCC2(CC1)OCCO2)C(=O)[O-] ZINC000011802493 187250755 /nfs/dbraw/zinc/25/07/55/187250755.db2.gz IGZOEOFMFBTYEM-UHFFFAOYSA-N 0 0 243.303 0.936 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC(C)(C)O)O1 ZINC000087924179 136282442 /nfs/dbraw/zinc/28/24/42/136282442.db2.gz UWAVYOQJTONLPL-JGVFFNPUSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1cc(N)cnc1NS(C)(=O)=O ZINC000157762136 343234732 /nfs/dbraw/zinc/23/47/32/343234732.db2.gz PMGZAEHWAVLVOV-UHFFFAOYSA-N 0 0 201.251 0.344 10 0 BCAERN COc1cc2c[n+]([O-])cnc2cc1OC ZINC000207420225 343243030 /nfs/dbraw/zinc/24/30/30/343243030.db2.gz QKEVTLOLJBKACM-UHFFFAOYSA-N 0 0 206.201 0.885 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@@H](O)C(F)(F)F ZINC000186089980 536861492 /nfs/dbraw/zinc/86/14/92/536861492.db2.gz RAVCLVRSQCQWDM-RNFRBKRXSA-N 0 0 243.225 0.651 10 0 BCAERN COc1ccc(O[C@@H]2CCOC2=O)c(N)c1 ZINC000019817980 187252662 /nfs/dbraw/zinc/25/26/62/187252662.db2.gz OGJUFPPFFQBIRZ-SNVBAGLBSA-N 0 0 223.228 0.972 10 0 BCAERN CCOc1ccccc1OS(N)(=O)=O ZINC000034325472 343268078 /nfs/dbraw/zinc/26/80/78/343268078.db2.gz GALYTZAHXNSNBM-UHFFFAOYSA-N 0 0 217.246 0.668 10 0 BCAERN CC(C)CN(C)C(=O)[C@H]1COCCN1 ZINC000083872325 136286490 /nfs/dbraw/zinc/28/64/90/136286490.db2.gz ZGROUPJLCJVNMN-SECBINFHSA-N 0 0 200.282 0.089 10 0 BCAERN CC(C)C[C@@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000037963519 187254114 /nfs/dbraw/zinc/25/41/14/187254114.db2.gz NQVRRTOLGNXTAG-VIFPVBQESA-N 0 0 200.282 0.391 10 0 BCAERN O=C1NC(=O)C2(CC(OCc3ccccc3)C2)N1 ZINC000139382146 343316451 /nfs/dbraw/zinc/31/64/51/343316451.db2.gz QRSGWNSOHMPLLE-UHFFFAOYSA-N 0 0 246.266 0.944 10 0 BCAERN COC(=O)Cc1nc(OC)ccc1C(=O)OC ZINC000036373691 343316991 /nfs/dbraw/zinc/31/69/91/343316991.db2.gz NHEMUFALZUWBFP-UHFFFAOYSA-N 0 0 239.227 0.592 10 0 BCAERN NS(=O)(=O)c1cc2ncccc2s1 ZINC000000002463 343369100 /nfs/dbraw/zinc/36/91/00/343369100.db2.gz RVOIHSVYASOEAL-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN COC(=O)CCCNCC(=O)OC(C)(C)C ZINC000201322633 343376981 /nfs/dbraw/zinc/37/69/81/343376981.db2.gz VBPKGRYZALPJRU-UHFFFAOYSA-N 0 0 231.292 0.871 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(Cl)cn1 ZINC000037593661 343348617 /nfs/dbraw/zinc/34/86/17/343348617.db2.gz VFWOQWXNPMAUEX-MRVPVSSYSA-N 0 0 214.652 0.778 10 0 BCAERN O=S(=O)(c1cn[nH]c1)N1CCCC1 ZINC000037732274 343353139 /nfs/dbraw/zinc/35/31/39/343353139.db2.gz SYFWZYPOTOGISN-UHFFFAOYSA-N 0 0 201.251 0.194 10 0 BCAERN CC(=O)N(CC(N)=O)Cc1cccc(N)c1 ZINC000035366671 187258145 /nfs/dbraw/zinc/25/81/45/187258145.db2.gz QSSSEZFJLVDLKO-UHFFFAOYSA-N 0 0 221.260 0.103 10 0 BCAERN Cc1nn(C)c(C)c1/C=C/C(=O)N[C@H](C)CO ZINC000035205174 187258262 /nfs/dbraw/zinc/25/82/62/187258262.db2.gz FOVHSDKPZXLBPH-HQZHTGGTSA-N 0 0 237.303 0.547 10 0 BCAERN C[C@@H]1CC(CNS(C)(=O)=O)C[C@@H](C)O1 ZINC000335674502 136317899 /nfs/dbraw/zinc/31/78/99/136317899.db2.gz MVCYWBYJRATCGZ-HTQZYQBOSA-N 0 0 221.322 0.739 10 0 BCAERN CCOCc1n[nH]c(CC(=O)OCC)n1 ZINC000039288537 343388312 /nfs/dbraw/zinc/38/83/12/343388312.db2.gz CIUYBAFBIXYFMX-UHFFFAOYSA-N 0 0 213.237 0.447 10 0 BCAERN Nc1nc(Cl)cc(OC2COC2)n1 ZINC000165469816 343391559 /nfs/dbraw/zinc/39/15/59/343391559.db2.gz FCFWPQOZCVSSPD-UHFFFAOYSA-N 0 0 201.613 0.490 10 0 BCAERN Cn1ccc([C@@](O)(C[NH3+])C(F)(F)F)c1 ZINC000039947685 343393825 /nfs/dbraw/zinc/39/38/25/343393825.db2.gz FMIJGJPKKYINBJ-ZETCQYMHSA-N 0 0 208.183 0.734 10 0 BCAERN CC[C@@H](C(=O)OC)N(C)C[C@@H]1CN(C)CCO1 ZINC000609261630 343396355 /nfs/dbraw/zinc/39/63/55/343396355.db2.gz TUQGOKCLVHTFGY-QWRGUYRKSA-N 0 0 244.335 0.200 10 0 BCAERN O=C(c1ccc(=O)oc1)N1CCC(CO)CC1 ZINC000037896191 187260959 /nfs/dbraw/zinc/26/09/59/187260959.db2.gz XTJSYKJFBQQTKK-UHFFFAOYSA-N 0 0 237.255 0.484 10 0 BCAERN COC(=O)CNc1ncnc2c(C)[nH]nc21 ZINC000041531769 343421375 /nfs/dbraw/zinc/42/13/75/343421375.db2.gz WFQLXGJOBZIDEG-UHFFFAOYSA-N 0 0 221.220 0.246 10 0 BCAERN CC1(CCS(=O)(=O)N2CCC(O)CC2)CC1 ZINC000335722553 136346246 /nfs/dbraw/zinc/34/62/46/136346246.db2.gz WHTCQPVOUXMKFB-UHFFFAOYSA-N 0 0 247.360 0.963 10 0 BCAERN CC1(C)CC(=O)CN1C(=O)CN1CCCC1=O ZINC000335734247 136349859 /nfs/dbraw/zinc/34/98/59/136349859.db2.gz CMUVORFZKRHXFQ-UHFFFAOYSA-N 0 0 238.287 0.189 10 0 BCAERN O=S(=O)(NC1CCCC1)N1CCC[C@H](O)C1 ZINC000349453498 136350593 /nfs/dbraw/zinc/35/05/93/136350593.db2.gz OOQPIVTVCGQQQQ-JTQLQIEISA-N 0 0 248.348 0.220 10 0 BCAERN COC1CCN(C(=O)N[C@@H](C)CO)CC1 ZINC000349300467 136338998 /nfs/dbraw/zinc/33/89/98/136338998.db2.gz SOFAEWBZFHDQJZ-QMMMGPOBSA-N 0 0 216.281 0.188 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1cnccn1 ZINC000042647245 343446456 /nfs/dbraw/zinc/44/64/56/343446456.db2.gz MOVOFXNSPWUJQD-JTQLQIEISA-N 0 0 249.270 0.644 10 0 BCAERN CCONC(=O)N1CCN2CCCC[C@H]2C1 ZINC000166527116 136357383 /nfs/dbraw/zinc/35/73/83/136357383.db2.gz QTXRUGVXNQKVPB-JTQLQIEISA-N 0 0 227.308 0.818 10 0 BCAERN COC(=O)[C@H](CF)NCc1cnn(C)c1C ZINC000290356023 346942222 /nfs/dbraw/zinc/94/22/22/346942222.db2.gz GLLRHQXBTZALQH-VIFPVBQESA-N 0 0 229.255 0.329 10 0 BCAERN C[C@@H]1CCC[C@H](C)[N@H+]1C[C@H](N)C(=O)[O-] ZINC000043699981 343481589 /nfs/dbraw/zinc/48/15/89/343481589.db2.gz HYDMRTKBUIJYBO-YIZRAAEISA-N 0 0 200.282 0.661 10 0 BCAERN CC(C)[C@H]1COCCCN1S(C)(=O)=O ZINC000616597871 343519141 /nfs/dbraw/zinc/51/91/41/343519141.db2.gz UMGHRJOCQCUIRB-SECBINFHSA-N 0 0 221.322 0.693 10 0 BCAERN NN(CCO)c1nc2ccccc2s1 ZINC000045237829 343527115 /nfs/dbraw/zinc/52/71/15/343527115.db2.gz QHXSXYYWKZVNDY-UHFFFAOYSA-N 0 0 209.274 0.969 10 0 BCAERN CC(=O)N1CCC[C@@H](c2nnc[nH]2)CC1 ZINC000616629296 343527824 /nfs/dbraw/zinc/52/78/24/343527824.db2.gz VCUUZFCTPFIQOC-SECBINFHSA-N 0 0 208.265 0.921 10 0 BCAERN OCCN1CCOC[C@H]1c1ccncc1 ZINC000616641081 343529572 /nfs/dbraw/zinc/52/95/72/343529572.db2.gz VFXXKKXEDBNRFN-NSHDSACASA-N 0 0 208.261 0.447 10 0 BCAERN CCOC(=O)N1CCO[C@H](C(C)=O)CC1 ZINC000616664623 343533463 /nfs/dbraw/zinc/53/34/63/343533463.db2.gz QNKRJRDEKHTYKR-VIFPVBQESA-N 0 0 215.249 0.823 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ncco2)C1 ZINC000616664249 343533559 /nfs/dbraw/zinc/53/35/59/343533559.db2.gz RQKFUXONDMTXOZ-SECBINFHSA-N 0 0 210.233 0.637 10 0 BCAERN CC(=O)NO[C@@H]1CCCC[C@H]1C(N)=O ZINC000039111273 187263667 /nfs/dbraw/zinc/26/36/67/187263667.db2.gz HLOWTFCFWBBYAV-HTQZYQBOSA-N 0 0 200.238 0.098 10 0 BCAERN O=c1nc2n(C[C@@H]3CCOC3)cccc-2o1 ZINC000203796414 343546171 /nfs/dbraw/zinc/54/61/71/343546171.db2.gz AAHDAJMTJKVCSR-QMMMGPOBSA-N 0 0 220.228 0.978 10 0 BCAERN CCc1nc(CN2C[C@H](C)C[C@H](O)C2)no1 ZINC000401485012 529737438 /nfs/dbraw/zinc/73/74/38/529737438.db2.gz CCNCGTUBCJBWOS-BDAKNGLRSA-N 0 0 225.292 0.835 10 0 BCAERN O=C(N=S1(=O)CCNCC1)C1CCCC1 ZINC000712141804 537784199 /nfs/dbraw/zinc/78/41/99/537784199.db2.gz NFQXHIXBBRSKAF-UHFFFAOYSA-N 0 0 230.333 0.774 10 0 BCAERN Cc1cnn2c1[nH]c(=O)c(C1CC1)c2N ZINC000711994904 537784601 /nfs/dbraw/zinc/78/46/01/537784601.db2.gz PNRWTBIDPPGSFX-UHFFFAOYSA-N 0 0 204.233 0.791 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)c1ccco1 ZINC000049136725 343593930 /nfs/dbraw/zinc/59/39/30/343593930.db2.gz FBKQUHBUPBULEW-SECBINFHSA-N 0 0 209.245 0.919 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H]1CC(=O)[O-] ZINC000042164388 187265718 /nfs/dbraw/zinc/26/57/18/187265718.db2.gz LDCBODOWWXYIDF-WPRPVWTQSA-N 0 0 228.292 0.435 10 0 BCAERN CC(C)(NC(=O)c1ccccc1N)C(N)=O ZINC000042277173 187265741 /nfs/dbraw/zinc/26/57/41/187265741.db2.gz HOWUVFUQGCGILA-UHFFFAOYSA-N 0 0 221.260 0.263 10 0 BCAERN COC(=O)Cc1ccc2c(c1)CCNC2=O ZINC000205062417 343617021 /nfs/dbraw/zinc/61/70/21/343617021.db2.gz SROVIIZEODKXCN-UHFFFAOYSA-N 0 0 219.240 0.688 10 0 BCAERN CC(=O)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000049587186 343603960 /nfs/dbraw/zinc/60/39/60/343603960.db2.gz GTDHJYGFERADIU-NSHDSACASA-N 0 0 229.276 0.947 10 0 BCAERN COC[C@@H]1CCCN1N1C(=O)CCCC1=O ZINC000205683167 343642835 /nfs/dbraw/zinc/64/28/35/343642835.db2.gz RIKZUMJZNAJSPF-VIFPVBQESA-N 0 0 226.276 0.551 10 0 BCAERN Cc1cccc(CCNC(=S)NN)c1 ZINC000051670623 343627572 /nfs/dbraw/zinc/62/75/72/343627572.db2.gz VCGORWVKJOZRMC-UHFFFAOYSA-N 0 0 209.318 0.875 10 0 BCAERN O=c1c(=O)c(=C(Cl)Cl)c1=C(Cl)Cl ZINC000221517250 343676605 /nfs/dbraw/zinc/67/66/05/343676605.db2.gz LGNXNAPEBWKVST-UHFFFAOYSA-N 0 0 245.876 0.369 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1ncncc1C#N ZINC000379911735 343653354 /nfs/dbraw/zinc/65/33/54/343653354.db2.gz NDSYSOGGNRMLJM-CBAPKCEASA-N 0 0 204.233 0.359 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCN(C)C2)[C@H]1C(=O)[O-] ZINC000299908172 349828023 /nfs/dbraw/zinc/82/80/23/349828023.db2.gz IKLAFPJSAIUVOD-OPRDCNLKSA-N 0 0 212.293 0.486 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000379962812 343660508 /nfs/dbraw/zinc/66/05/08/343660508.db2.gz LBVJYZMEBJKUOE-KZZRWZIVSA-N 0 0 239.315 0.641 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](O)C2)O1 ZINC000087917297 343665698 /nfs/dbraw/zinc/66/56/98/343665698.db2.gz PPCJWTQAORIUIL-UTLUCORTSA-N 0 0 213.277 0.537 10 0 BCAERN CC(=O)N1CC[NH+]([C@@H](C)CCC(=O)[O-])CC1 ZINC000084535086 187269216 /nfs/dbraw/zinc/26/92/16/187269216.db2.gz GOOPWSTUFYBDCM-VIFPVBQESA-N 0 0 228.292 0.404 10 0 BCAERN COc1cnn(C)c1[C@H](O)C(C)(C)O ZINC000234930885 343700103 /nfs/dbraw/zinc/70/01/03/343700103.db2.gz IQFXBOBMSICKOC-QMMMGPOBSA-N 0 0 200.238 0.233 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cnsn1 ZINC000084229054 187269349 /nfs/dbraw/zinc/26/93/49/187269349.db2.gz BERXPCFUWLXXMO-XPUUQOCRSA-N 0 0 227.289 0.429 10 0 BCAERN CC(C)(Nc1cc(Cl)ncn1)C(N)=O ZINC000045112784 187269519 /nfs/dbraw/zinc/26/95/19/187269519.db2.gz KWBYWTKVZWWITD-UHFFFAOYSA-N 0 0 214.656 0.806 10 0 BCAERN CC(C)[C@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093286 343705018 /nfs/dbraw/zinc/70/50/18/343705018.db2.gz XJWQXBGYNPEXSM-VHSXEESVSA-N 0 0 215.293 0.498 10 0 BCAERN CCC(CC)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093082 343705095 /nfs/dbraw/zinc/70/50/95/343705095.db2.gz LFLZXHGQQAHBPJ-SNVBAGLBSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)N1C(=O)[N-]C(=O)C1=O ZINC000049559592 187270628 /nfs/dbraw/zinc/27/06/28/187270628.db2.gz ZALNUAKDEFTPMC-MRVPVSSYSA-N 0 0 241.291 0.881 10 0 BCAERN Cc1cc([N-]S(=O)(=O)C2CC[NH2+]CC2)on1 ZINC000049632295 187270638 /nfs/dbraw/zinc/27/06/38/187270638.db2.gz RZPHBACLZRAQMX-UHFFFAOYSA-N 0 0 245.304 0.477 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[N@H+](C)C1)C(=O)[O-] ZINC000049477763 187270688 /nfs/dbraw/zinc/27/06/88/187270688.db2.gz ODGMVZPZBVYSQB-UWVGGRQHSA-N 0 0 242.319 0.554 10 0 BCAERN C[C@@H](C1CCOCC1)N1CCC(=O)C1=O ZINC000235087575 343738470 /nfs/dbraw/zinc/73/84/70/343738470.db2.gz VEPRSZOXLUHCNW-QMMMGPOBSA-N 0 0 211.261 0.603 10 0 BCAERN Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)cnn1C ZINC000620195917 343712895 /nfs/dbraw/zinc/71/28/95/343712895.db2.gz ZGOPTZSVMBEBBN-ZJUUUORDSA-N 0 0 237.303 0.762 10 0 BCAERN CC(=O)NCC(=O)N[C@@]1(CO)CCC[C@H](C)C1 ZINC000053105634 187271119 /nfs/dbraw/zinc/27/11/19/187271119.db2.gz CFPJLBQQZOJZQA-CABZTGNLSA-N 0 0 242.319 0.180 10 0 BCAERN COC(=O)c1nnc([C@H]2OCC[C@H]2C)o1 ZINC000165556480 343718392 /nfs/dbraw/zinc/71/83/92/343718392.db2.gz JELPLPSZGKUXAT-RITPCOANSA-N 0 0 212.205 0.954 10 0 BCAERN O=S1(=O)CC[C@H](c2nnc(Cl)o2)C1 ZINC000157788948 343722006 /nfs/dbraw/zinc/72/20/06/343722006.db2.gz LQDSBLXPMBBQLE-BYPYZUCNSA-N 0 0 222.653 0.625 10 0 BCAERN CCOCCn1c2cncnc2n(C)c1=O ZINC000097940788 343725785 /nfs/dbraw/zinc/72/57/85/343725785.db2.gz NALCVSFLDVPNLL-UHFFFAOYSA-N 0 0 222.248 0.167 10 0 BCAERN CC(C)C[C@@H](C)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055167493 187271938 /nfs/dbraw/zinc/27/19/38/187271938.db2.gz DHFUPOPAZCGRFS-SSDOTTSWSA-N 0 0 225.296 0.894 10 0 BCAERN O=S1(=O)CC[C@@](O)(c2cccnc2)C1 ZINC000062961845 343746881 /nfs/dbraw/zinc/74/68/81/343746881.db2.gz SQGORGNLRLBNAY-VIFPVBQESA-N 0 0 213.258 0.088 10 0 BCAERN CN(C(=O)C(C)(C)O)C1CCOCC1 ZINC000234241802 343747909 /nfs/dbraw/zinc/74/79/09/343747909.db2.gz REVKODIRQDMDRY-UHFFFAOYSA-N 0 0 201.266 0.395 10 0 BCAERN CS[C@@H]1CCC[C@@H]1NC(=S)NN ZINC000235156489 343754968 /nfs/dbraw/zinc/75/49/68/343754968.db2.gz JYXCCQIQFBMVNI-NTSWFWBYSA-N 0 0 205.352 0.608 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1ccon1)C(C)C ZINC000178727378 346964629 /nfs/dbraw/zinc/96/46/29/346964629.db2.gz IWURRZCAFCMSTO-MRVPVSSYSA-N 0 0 225.248 0.175 10 0 BCAERN CC(C)COCCCNC(=O)c1nc(N)n[nH]1 ZINC000055164679 187271788 /nfs/dbraw/zinc/27/17/88/187271788.db2.gz UIGCOEZRDUNMPN-UHFFFAOYSA-N 0 0 241.295 0.179 10 0 BCAERN Cn1cnn(CC(=O)c2cccs2)c1=O ZINC000128374580 346973633 /nfs/dbraw/zinc/97/36/33/346973633.db2.gz MUOYSJDKWMIVDI-UHFFFAOYSA-N 0 0 223.257 0.526 10 0 BCAERN Nc1nnc(NCC(F)(F)C(F)F)o1 ZINC000230727596 346974440 /nfs/dbraw/zinc/97/44/40/346974440.db2.gz CVDDIOCDYVMAPN-UHFFFAOYSA-N 0 0 214.122 0.964 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1NCCC[C@@H]1O ZINC000238096793 537816520 /nfs/dbraw/zinc/81/65/20/537816520.db2.gz NYVLDLFGZKVACK-JGVFFNPUSA-N 0 0 201.266 0.441 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)NCC[N@@H+](C)C(C)C ZINC000071165874 187275402 /nfs/dbraw/zinc/27/54/02/187275402.db2.gz NPRRESFCBFSZKA-KTKRTIGZSA-N 0 0 242.319 0.864 10 0 BCAERN O=C(CO)NC(=O)NC1CCCCC1 ZINC000021952136 343823574 /nfs/dbraw/zinc/82/35/74/343823574.db2.gz NUTXSENPHXTHCC-UHFFFAOYSA-N 0 0 200.238 0.137 10 0 BCAERN N#Cc1ccc2c(c1)CC[NH2+][C@H]2C(=O)[O-] ZINC000238676083 537822259 /nfs/dbraw/zinc/82/22/59/537822259.db2.gz HWCQJLQFFAHJSK-SNVBAGLBSA-N 0 0 202.213 0.830 10 0 BCAERN O=C(Cc1cccnc1)N1C[C@@H](F)C[C@H]1CO ZINC000334262866 343850641 /nfs/dbraw/zinc/85/06/41/343850641.db2.gz JFUOYALGRNSYQY-QWRGUYRKSA-N 0 0 238.262 0.555 10 0 BCAERN C[C@@H](Nc1cc(N)ns1)C(=O)N(C)C ZINC000235256991 343884289 /nfs/dbraw/zinc/88/42/89/343884289.db2.gz AKSZXCSGXRUPRH-RXMQYKEDSA-N 0 0 214.294 0.614 10 0 BCAERN CC[C@@H](C)NC(=O)Cn1cc(C)c(N)n1 ZINC000069760189 537832101 /nfs/dbraw/zinc/83/21/01/537832101.db2.gz WHKFOKFECCDQOA-MRVPVSSYSA-N 0 0 210.281 0.688 10 0 BCAERN C[C@@H](Cn1cc(Cl)c(N)n1)C(N)=O ZINC000069759582 537832301 /nfs/dbraw/zinc/83/23/01/537832301.db2.gz CPIBXCRFQBRCGO-BYPYZUCNSA-N 0 0 202.645 0.240 10 0 BCAERN Cc1cn([C@H]2CCCCNC2=O)nc1N ZINC000069760219 537832520 /nfs/dbraw/zinc/83/25/20/537832520.db2.gz JZVWYEXZEDCPTP-QMMMGPOBSA-N 0 0 208.265 0.615 10 0 BCAERN CC(C)CNC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759572 537833118 /nfs/dbraw/zinc/83/31/18/537833118.db2.gz DOSMYYBLUFCOKU-UHFFFAOYSA-N 0 0 230.699 0.891 10 0 BCAERN O[C@H]1CCC2(C[C@@H]1OC1COC1)OCCO2 ZINC000165623727 343939842 /nfs/dbraw/zinc/93/98/42/343939842.db2.gz BHEZKDLMCDIFFW-UWVGGRQHSA-N 0 0 230.260 0.058 10 0 BCAERN CN[C@H](C(N)=O)c1cncc(Br)c1 ZINC000135130333 343941674 /nfs/dbraw/zinc/94/16/74/343941674.db2.gz RYOLJKZGZFJWON-ZETCQYMHSA-N 0 0 244.092 0.590 10 0 BCAERN Cc1nn(C)c(Cl)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000135138245 343943007 /nfs/dbraw/zinc/94/30/07/343943007.db2.gz PPGXHSVPHDZJGQ-ZCFIWIBFSA-N 0 0 217.656 0.336 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCS1)C(N)=S ZINC000069982640 343945510 /nfs/dbraw/zinc/94/55/10/343945510.db2.gz ZIZQRWDBVKCFNJ-PHDIDXHHSA-N 0 0 218.347 0.673 10 0 BCAERN CC(=O)NCC[NH2+]Cc1ccccc1C(=O)[O-] ZINC000076271679 187279552 /nfs/dbraw/zinc/27/95/52/187279552.db2.gz GXKLBLLXZNDCGR-UHFFFAOYSA-N 0 0 236.271 0.611 10 0 BCAERN COC(=O)c1cn(Cc2nccn2C(C)C)nn1 ZINC000603221616 349897697 /nfs/dbraw/zinc/89/76/97/349897697.db2.gz DZFZWFZDYORZNQ-UHFFFAOYSA-N 0 0 249.274 0.890 10 0 BCAERN CC(C)(C)NC(=O)NC(C)(C)C(N)=O ZINC000127220434 344042322 /nfs/dbraw/zinc/04/23/22/344042322.db2.gz DVFYKLBREOSPKY-UHFFFAOYSA-N 0 0 201.270 0.348 10 0 BCAERN CN1CCSC[C@H]1c1ncnc(N)n1 ZINC000234363859 343954432 /nfs/dbraw/zinc/95/44/32/343954432.db2.gz LMSWHHUPSJOUIB-LURJTMIESA-N 0 0 211.294 0.174 10 0 BCAERN CNS(=O)(=O)Nc1cc(C)cnc1Cl ZINC000234391385 343963459 /nfs/dbraw/zinc/96/34/59/343963459.db2.gz GQJOZHBGEHKUHU-UHFFFAOYSA-N 0 0 235.696 0.920 10 0 BCAERN CCON1CCC(=O)[C@@H](C(=O)OC)C1 ZINC000238298124 344104905 /nfs/dbraw/zinc/10/49/05/344104905.db2.gz OAMYYOCYCYUUNL-ZETCQYMHSA-N 0 0 201.222 0.002 10 0 BCAERN CC(C)(CO)CN1CCS(=O)CC1 ZINC000051294384 347026793 /nfs/dbraw/zinc/02/67/93/347026793.db2.gz QYDPJGPZOKLJDR-UHFFFAOYSA-N 0 0 205.323 0.069 10 0 BCAERN c1nnc([C@@H]2CSCCN2)n1C1CC1 ZINC000126779474 344099739 /nfs/dbraw/zinc/09/97/39/344099739.db2.gz KPKQVAKSBAXUGZ-QMMMGPOBSA-N 0 0 210.306 0.991 10 0 BCAERN COC(=O)c1cnn2ccc(CO)cc12 ZINC000118228330 344142485 /nfs/dbraw/zinc/14/24/85/344142485.db2.gz KSBXLXBYELWDNC-UHFFFAOYSA-N 0 0 206.201 0.613 10 0 BCAERN O=C1NCCC[C@H]1NCc1ccc(CO)o1 ZINC000081555963 344144980 /nfs/dbraw/zinc/14/49/80/344144980.db2.gz UZSYXOCABAOGNE-SNVBAGLBSA-N 0 0 224.260 0.140 10 0 BCAERN COC(=O)[C@]1(Cl)OC12CCOCC2 ZINC000234590073 344153182 /nfs/dbraw/zinc/15/31/82/344153182.db2.gz RMOVFOKBTLDQPJ-QMMMGPOBSA-N 0 0 206.625 0.674 10 0 BCAERN [NH3+][C@H]1CCCN(c2nc(C(=O)[O-])co2)C1 ZINC000165867377 344159758 /nfs/dbraw/zinc/15/97/58/344159758.db2.gz RUUUGWVRMJKVDF-LURJTMIESA-N 0 0 211.221 0.300 10 0 BCAERN COC(=O)c1cn(CCn2nc(C)cc2C)nn1 ZINC000395322920 344236031 /nfs/dbraw/zinc/23/60/31/344236031.db2.gz NHDQGHXIHLGZDR-UHFFFAOYSA-N 0 0 249.274 0.578 10 0 BCAERN CC1(C)OCC[C@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000620513571 344207110 /nfs/dbraw/zinc/20/71/10/344207110.db2.gz XEOKUGAQOTXLLK-IUCAKERBSA-N 0 0 240.303 0.054 10 0 BCAERN COC1CC(C(=O)NC[C@@H]2CCC[C@@H]2O)C1 ZINC000625870286 344245194 /nfs/dbraw/zinc/24/51/94/344245194.db2.gz LYPZPYHAUKUJGY-PMUOWJKOSA-N 0 0 227.304 0.689 10 0 BCAERN CO[C@@]1(C)C[C@H]1NC(=O)[C@@]1(OC)CCOC1 ZINC000620549935 344245551 /nfs/dbraw/zinc/24/55/51/344245551.db2.gz RLKIBPVYURUJDA-DVVUODLYSA-N 0 0 229.276 0.086 10 0 BCAERN CCOC(=O)c1ncnc(NCCO)c1Cl ZINC000199901819 344255768 /nfs/dbraw/zinc/25/57/68/344255768.db2.gz GYKMHYJYMIMQJI-UHFFFAOYSA-N 0 0 245.666 0.711 10 0 BCAERN COC(=O)CCCCSC[C@H](O)CO ZINC000600536135 344259723 /nfs/dbraw/zinc/25/97/23/344259723.db2.gz LZPPFSXGPFSVKX-MRVPVSSYSA-N 0 0 222.306 0.416 10 0 BCAERN OC[C@H](O)CSCCOC1CCOCC1 ZINC000600537602 344262900 /nfs/dbraw/zinc/26/29/00/344262900.db2.gz QYZSXBFRCLWSKE-VIFPVBQESA-N 0 0 236.333 0.268 10 0 BCAERN Cn1cnc(C(=O)Cc2nccn2C)c1 ZINC000236091702 344296832 /nfs/dbraw/zinc/29/68/32/344296832.db2.gz PETSUAJSJMQYID-UHFFFAOYSA-N 0 0 204.233 0.579 10 0 BCAERN CC(C)(C)OC(=O)CN1CCOC[C@@H]1CO ZINC000159263544 349906594 /nfs/dbraw/zinc/90/65/94/349906594.db2.gz RXBCIQIFSXMGOF-VIFPVBQESA-N 0 0 231.292 0.021 10 0 BCAERN Cn1nnc(C=C([O-])c2ccoc2Cl)n1 ZINC000236121138 344299065 /nfs/dbraw/zinc/29/90/65/344299065.db2.gz LEPLIHHQBAAHPZ-UHFFFAOYSA-N 0 0 226.623 0.882 10 0 BCAERN Cn1ccc(-c2n[nH]c(=S)[nH]2)cc1=O ZINC000236115642 344298781 /nfs/dbraw/zinc/29/87/81/344298781.db2.gz HNTNPDSWBZROCB-UHFFFAOYSA-N 0 0 208.246 0.459 10 0 BCAERN CSC[C@H](C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000600593856 344333492 /nfs/dbraw/zinc/33/34/92/344333492.db2.gz UXNBWSPDYZHOBL-YIZRAAEISA-N 0 0 233.333 0.252 10 0 BCAERN CCCC(=O)CC(=O)NC1=CCOC1=O ZINC000040914288 187290688 /nfs/dbraw/zinc/29/06/88/187290688.db2.gz SNNYJDVJSPGZIZ-UHFFFAOYSA-N 0 0 211.217 0.303 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1Cl ZINC000236299551 344354316 /nfs/dbraw/zinc/35/43/16/344354316.db2.gz KFCDPXUVHGJPOH-JGVFFNPUSA-N 0 0 233.626 0.924 10 0 BCAERN CNC(=O)c1ccc(CC(=O)OC)cc1 ZINC000220796906 344357084 /nfs/dbraw/zinc/35/70/84/344357084.db2.gz UQGJTPIRZUAPRT-UHFFFAOYSA-N 0 0 207.229 0.762 10 0 BCAERN Nc1nnc(N[C@H]2CCCSC2)o1 ZINC000236378919 344359777 /nfs/dbraw/zinc/35/97/77/344359777.db2.gz AWXMVEFSEQHLCL-YFKPBYRVSA-N 0 0 200.267 0.959 10 0 BCAERN C[C@@H](Nc1ccnc(C#N)n1)[C@@H]1CCCO1 ZINC000380701946 344433287 /nfs/dbraw/zinc/43/32/87/344433287.db2.gz LCDRZBHGFFJPSE-BDAKNGLRSA-N 0 0 218.260 0.750 10 0 BCAERN O=C1CCOC[C@@H]1[C@H]1CCS(=O)(=O)C1 ZINC000236413222 344373912 /nfs/dbraw/zinc/37/39/12/344373912.db2.gz LUQMAOPTBGBMAH-JGVFFNPUSA-N 0 0 218.274 0.027 10 0 BCAERN O=S1(=O)CCCCN1C[C@H](O)C(F)F ZINC000236522016 344394114 /nfs/dbraw/zinc/39/41/14/344394114.db2.gz GOPHRZRQDCWKJE-LURJTMIESA-N 0 0 229.248 0.038 10 0 BCAERN CC(C)(C)OC(=O)N1CCN2CCC(=O)[C@@H]2C1 ZINC000084248805 344408567 /nfs/dbraw/zinc/40/85/67/344408567.db2.gz AGFIQRZZDBKXLF-VIFPVBQESA-N 0 0 240.303 0.881 10 0 BCAERN CC(C)(C)OC(=O)N1CCN2CCC(=O)[C@H]2C1 ZINC000084248806 344408597 /nfs/dbraw/zinc/40/85/97/344408597.db2.gz AGFIQRZZDBKXLF-SECBINFHSA-N 0 0 240.303 0.881 10 0 BCAERN NC(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000072187675 344505416 /nfs/dbraw/zinc/50/54/16/344505416.db2.gz HQWLXOFVVIXSPF-UHFFFAOYSA-N 0 0 208.265 0.074 10 0 BCAERN CO[C@H](CSC[C@H](O)CO)C1CC1 ZINC000400250944 344448487 /nfs/dbraw/zinc/44/84/87/344448487.db2.gz BZJICWLKTMDLID-RKDXNWHRSA-N 0 0 206.307 0.498 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)C[C@@H]1CO ZINC000622222267 344454193 /nfs/dbraw/zinc/45/41/93/344454193.db2.gz VEIVHJADDJABKF-AXFHLTTASA-N 0 0 227.304 0.642 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000042163576 187291218 /nfs/dbraw/zinc/29/12/18/187291218.db2.gz CXQXAIDWQBLYQX-MRVPVSSYSA-N 0 0 201.266 0.696 10 0 BCAERN CC[C@@H](C)[C@@H](C)NC(=O)[C@H]1COCCN1 ZINC000381556805 344520161 /nfs/dbraw/zinc/52/01/61/344520161.db2.gz PJFBFHCRAYPBIS-OPRDCNLKSA-N 0 0 214.309 0.526 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(OC)ccc1O ZINC000044326860 344538847 /nfs/dbraw/zinc/53/88/47/344538847.db2.gz IUZMOAMXFOYOJH-VIFPVBQESA-N 0 0 225.244 0.444 10 0 BCAERN Nc1ccc(-n2cn[nH]c2=O)c(Cl)c1 ZINC000230390807 344574373 /nfs/dbraw/zinc/57/43/73/344574373.db2.gz CKDLTXWSWNGDDG-UHFFFAOYSA-N 0 0 210.624 0.796 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1c[nH]cn1 ZINC000616616066 344544638 /nfs/dbraw/zinc/54/46/38/344544638.db2.gz NNHFGYAUDICNDF-VIFPVBQESA-N 0 0 229.305 0.896 10 0 BCAERN CCN(Cc1ccncc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110432756 344555385 /nfs/dbraw/zinc/55/53/85/344555385.db2.gz UVXDAWWIWMWROM-NSHDSACASA-N 0 0 247.298 0.566 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)N(C)[C@H](C)CO)C1 ZINC000338633503 344567203 /nfs/dbraw/zinc/56/72/03/344567203.db2.gz WXWXMVJNISVMEE-GHMZBOCLSA-N 0 0 243.351 0.493 10 0 BCAERN CCOC(=O)Cc1cnc(C#N)cc1N ZINC000396061616 344592753 /nfs/dbraw/zinc/59/27/53/344592753.db2.gz UCUFNCXZMUKDKI-UHFFFAOYSA-N 0 0 205.217 0.471 10 0 BCAERN CCOC(=O)Cc1cc(C#N)ncc1N ZINC000396063612 344593009 /nfs/dbraw/zinc/59/30/09/344593009.db2.gz YNUKKHGFNYBAOR-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COC(=O)c1c(CO)ccc(C#N)c1F ZINC000396145247 344618671 /nfs/dbraw/zinc/61/86/71/344618671.db2.gz SCRHPXXQOOBUNH-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN Cc1cc(F)c([N+](=O)[O-])c(S(N)(=O)=O)c1 ZINC000396104119 344602951 /nfs/dbraw/zinc/60/29/51/344602951.db2.gz LQYUNRCJYXKPCM-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN COc1c(F)c(F)cc(F)c1S(N)(=O)=O ZINC000396118573 344608038 /nfs/dbraw/zinc/60/80/38/344608038.db2.gz MQQQVNYDUBBRDM-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])CN1C ZINC000127799435 344654773 /nfs/dbraw/zinc/65/47/73/344654773.db2.gz ZBLFFZUDQSCTDY-KXUCPTDWSA-N 0 0 212.293 0.628 10 0 BCAERN Cc1ccc(CNC(=S)NN)s1 ZINC000050225684 344659687 /nfs/dbraw/zinc/65/96/87/344659687.db2.gz JFXRQWYCKQWIJT-UHFFFAOYSA-N 0 0 201.320 0.894 10 0 BCAERN [NH3+]C[C@H](O)c1nc(Br)cs1 ZINC000127819257 344659730 /nfs/dbraw/zinc/65/97/30/344659730.db2.gz QCDGUEJKSQMLFV-VKHMYHEASA-N 0 0 223.095 0.898 10 0 BCAERN CCCn1cc(S(N)(=O)=O)nc1C ZINC000050265585 344666319 /nfs/dbraw/zinc/66/63/19/344666319.db2.gz KERQHHOEEHGNQR-UHFFFAOYSA-N 0 0 203.267 0.249 10 0 BCAERN COC(=O)Cc1c(C#N)cc(F)cc1CO ZINC000396148681 344622602 /nfs/dbraw/zinc/62/26/02/344622602.db2.gz HGTSAVAJTNMZLH-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(C#N)cc(CO)c1F ZINC000396150756 344623869 /nfs/dbraw/zinc/62/38/69/344623869.db2.gz KHKZNRAAGIDSRR-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(C#N)c(O)cc1C=O ZINC000396155045 344626834 /nfs/dbraw/zinc/62/68/34/344626834.db2.gz FQLDVEUGGLBEJS-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN COC(=O)Cc1ccc(C#N)c(CO)c1F ZINC000396157897 344628953 /nfs/dbraw/zinc/62/89/53/344628953.db2.gz UTPFBTQRDDKNMD-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1c(O)cc(C=O)cc1C#N ZINC000396157644 344628986 /nfs/dbraw/zinc/62/89/86/344628986.db2.gz JHSQWWHWIYBZIY-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN CC(C)(C)OCCOCCS(N)(=O)=O ZINC000070048800 537854505 /nfs/dbraw/zinc/85/45/05/537854505.db2.gz VJPJIMRIYBHYSP-UHFFFAOYSA-N 0 0 225.310 0.107 10 0 BCAERN COC(=O)[C@H]1CCCN1c1ccncn1 ZINC000050070762 344634396 /nfs/dbraw/zinc/63/43/96/344634396.db2.gz KKCGDQQQNXMHLE-MRVPVSSYSA-N 0 0 207.233 0.618 10 0 BCAERN CC[C@@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000112447442 344644537 /nfs/dbraw/zinc/64/45/37/344644537.db2.gz QSAXHJDPYODXCU-RKDXNWHRSA-N 0 0 210.277 0.524 10 0 BCAERN CS(=O)(=O)N1CCC(n2ccc(N)n2)CC1 ZINC000221347002 344734038 /nfs/dbraw/zinc/73/40/38/344734038.db2.gz FWDJQPRDVIDHPS-UHFFFAOYSA-N 0 0 244.320 0.062 10 0 BCAERN Cc1ccncc1[C@H]1CC[NH2+][C@@H]1C(=O)[O-] ZINC000135565964 344751932 /nfs/dbraw/zinc/75/19/32/344751932.db2.gz XGGLJSJOELTJTO-SCZZXKLOSA-N 0 0 206.245 0.920 10 0 BCAERN O=C1CCCC[C@@H]1N1CCO[C@@H](CO)C1 ZINC000221152582 344687636 /nfs/dbraw/zinc/68/76/36/344687636.db2.gz POLOJJMUGGBVPI-ZJUUUORDSA-N 0 0 213.277 0.191 10 0 BCAERN O=S1(=O)CC[C@H](c2nc(Cl)no2)C1 ZINC000158595982 344689746 /nfs/dbraw/zinc/68/97/46/344689746.db2.gz RPMZNYQIICQKIF-BYPYZUCNSA-N 0 0 222.653 0.625 10 0 BCAERN Cn1cc(CC(=O)c2cnccn2)cn1 ZINC000050541861 344708050 /nfs/dbraw/zinc/70/80/50/344708050.db2.gz STFGGJOYVRHMAN-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN OC[C@@H]1CN(c2ccnc(F)c2)CCO1 ZINC000227646023 344712616 /nfs/dbraw/zinc/71/26/16/344712616.db2.gz ROYLWQAMORMPIJ-VIFPVBQESA-N 0 0 212.224 0.418 10 0 BCAERN CCOC(=O)CN(C)[C@@H]1CCC[C@@H]1O ZINC000050066456 344718530 /nfs/dbraw/zinc/71/85/30/344718530.db2.gz BEVWZOXRYHHZDM-BDAKNGLRSA-N 0 0 201.266 0.395 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)CCC(=O)OC ZINC000050067783 344718950 /nfs/dbraw/zinc/71/89/50/344718950.db2.gz MDPLCAFUJZZMPX-MRVPVSSYSA-N 0 0 217.265 0.433 10 0 BCAERN COC(=O)c1cncnc1N[C@@H]1CCO[C@@H]1C ZINC000304153203 537860142 /nfs/dbraw/zinc/86/01/42/537860142.db2.gz ICCWRIQLBLEDIF-VXNVDRBHSA-N 0 0 237.259 0.853 10 0 BCAERN COC(=O)c1cncnc1N[C@@H]1CCO[C@H]1C ZINC000304153201 537860185 /nfs/dbraw/zinc/86/01/85/537860185.db2.gz ICCWRIQLBLEDIF-IONNQARKSA-N 0 0 237.259 0.853 10 0 BCAERN CCc1nc(C)cn1[C@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000715145028 537865722 /nfs/dbraw/zinc/86/57/22/537865722.db2.gz ZQOZLQPBTUUGPF-VXNVDRBHSA-N 0 0 211.265 0.727 10 0 BCAERN CCc1nc(C)cn1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000715145027 537865549 /nfs/dbraw/zinc/86/55/49/537865549.db2.gz ZQOZLQPBTUUGPF-IONNQARKSA-N 0 0 211.265 0.727 10 0 BCAERN C[C@@H](O)C[S@](=O)c1ccc(F)cc1N ZINC000235224312 344848787 /nfs/dbraw/zinc/84/87/87/344848787.db2.gz FRAMREGPCWURKF-RCNPXXIZSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@@H](O)C[S@](=O)c1ccc(N)c(F)c1 ZINC000235224405 344849161 /nfs/dbraw/zinc/84/91/61/344849161.db2.gz YLTSLAMLTBWSTB-RCNPXXIZSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)Cc1cn(C)nn1 ZINC000235288581 344871887 /nfs/dbraw/zinc/87/18/87/344871887.db2.gz XNMNJAFNKGTOID-IONNQARKSA-N 0 0 209.249 0.352 10 0 BCAERN Cn1ncnc1CNc1cccc(F)n1 ZINC000078677389 344896355 /nfs/dbraw/zinc/89/63/55/344896355.db2.gz HNMYTGGEQIBKND-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN C[C@H](C1CCOCC1)N1CCC(=O)C1=O ZINC000235401100 344903979 /nfs/dbraw/zinc/90/39/79/344903979.db2.gz VEPRSZOXLUHCNW-MRVPVSSYSA-N 0 0 211.261 0.603 10 0 BCAERN C[C@@H]1SCC[C@]1(O)Cc1nnn(C)n1 ZINC000235404011 344904177 /nfs/dbraw/zinc/90/41/77/344904177.db2.gz QIVPTAOOWVCQLT-XPUUQOCRSA-N 0 0 214.294 0.009 10 0 BCAERN O=c1[n-]cnc(-n2cccn2)c1Br ZINC000166537548 344922380 /nfs/dbraw/zinc/92/23/80/344922380.db2.gz SYWPVDVTXKRZOS-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN C[C@H](O)CNc1ncnc(N)c1Br ZINC000235525490 344932735 /nfs/dbraw/zinc/93/27/35/344932735.db2.gz GEYUGYAESVYPMF-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN Cc1ccc(N[C@H]2CC(=O)NC2=O)c(F)c1 ZINC000036853597 178777676 /nfs/dbraw/zinc/77/76/76/178777676.db2.gz UZTUWEGMQSASQW-VIFPVBQESA-N 0 0 222.219 0.961 10 0 BCAERN C[C@H]1NC(=O)CN(C/C=C/Cl)C1=O ZINC000235604967 344952912 /nfs/dbraw/zinc/95/29/12/344952912.db2.gz TZBRUIPRCSPWHU-YRFDSLTASA-N 0 0 202.641 0.086 10 0 BCAERN C[NH2+][C@](C)(Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704305 537880517 /nfs/dbraw/zinc/88/05/17/537880517.db2.gz KWLKOTSTYJOESU-SECBINFHSA-N 0 0 231.683 0.908 10 0 BCAERN Cc1ccn(C[C@@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686736 537877230 /nfs/dbraw/zinc/87/72/30/537877230.db2.gz DXFJQYSNPQHFJW-SECBINFHSA-N 0 0 209.249 0.397 10 0 BCAERN CCOC(=O)[C@@H](Cn1ccc(C)n1)NC ZINC000070686406 537877287 /nfs/dbraw/zinc/87/72/87/537877287.db2.gz ZLMHREKXTREORO-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN Cc1ccnn1C[C@]([NH3+])(C(=O)[O-])C1CC1 ZINC000070686848 537877454 /nfs/dbraw/zinc/87/74/54/537877454.db2.gz QUNAVCQXPOQUDK-SNVBAGLBSA-N 0 0 209.249 0.384 10 0 BCAERN CN[C@](C)(Cn1ccc(C)n1)C(=O)OC ZINC000070686320 537877647 /nfs/dbraw/zinc/87/76/47/537877647.db2.gz BXGLVSNIDQZJTJ-SNVBAGLBSA-N 0 0 211.265 0.343 10 0 BCAERN CCN[C@H](Cn1nccc1C)C(=O)OC ZINC000070686897 537877936 /nfs/dbraw/zinc/87/79/36/537877936.db2.gz PBSGSWBHHAPJMX-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN Cc1nn(C)c(C[C@@H](O)[C@H](C)O)c1Cl ZINC000235555247 344940271 /nfs/dbraw/zinc/94/02/71/344940271.db2.gz DTTDFRCCOVUYNM-POYBYMJQSA-N 0 0 218.684 0.666 10 0 BCAERN CN[C@](C)(Cn1nccc1C)C(=O)OC ZINC000070686809 537879231 /nfs/dbraw/zinc/87/92/31/537879231.db2.gz MONVBQHBVUSHCM-SNVBAGLBSA-N 0 0 211.265 0.343 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cc(C(N)=O)c(N)cn1 ZINC000235578918 344947774 /nfs/dbraw/zinc/94/77/74/344947774.db2.gz YKBCBVGEABIMTO-XNCJUZBTSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1Nc1ccncc1F ZINC000641557172 362499571 /nfs/dbraw/zinc/49/95/71/362499571.db2.gz ZKQPCTLWDQCXNB-IONNQARKSA-N 0 0 223.251 0.722 10 0 BCAERN COc1cc(Cl)cc(S(N)(=O)=O)c1 ZINC000238418353 345045762 /nfs/dbraw/zinc/04/57/62/345045762.db2.gz WKTXVDOUXMQXLI-UHFFFAOYSA-N 0 0 221.665 0.996 10 0 BCAERN C[C@@]([NH3+])(C(=O)[O-])c1ccncc1Cl ZINC000238417239 345045829 /nfs/dbraw/zinc/04/58/29/345045829.db2.gz BEKJGZPBWBNSSJ-QMMMGPOBSA-N 0 0 200.625 0.994 10 0 BCAERN COC[C@@H](C)C(=O)N1CC[C@]2(CCOC2)C1 ZINC000154783749 345048154 /nfs/dbraw/zinc/04/81/54/345048154.db2.gz PMAPJTPAINWVDE-PWSUYJOCSA-N 0 0 227.304 0.908 10 0 BCAERN Nc1cn(C[C@H]2CC[C@@H](C3CC3)O2)nn1 ZINC000715455233 537885039 /nfs/dbraw/zinc/88/50/39/537885039.db2.gz BFQMUPREMTYBIC-BDAKNGLRSA-N 0 0 208.265 0.818 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(O)cc1O ZINC000044327112 345022520 /nfs/dbraw/zinc/02/25/20/345022520.db2.gz IELIWBIMYZWJDO-MRVPVSSYSA-N 0 0 211.217 0.141 10 0 BCAERN NS(=O)(=O)C[C@@H]1CC[C@H](C2CC2)O1 ZINC000715471946 537885429 /nfs/dbraw/zinc/88/54/29/537885429.db2.gz LDUGZGOBDSLXHV-JGVFFNPUSA-N 0 0 205.279 0.233 10 0 BCAERN COc1ccc([C@@H](C(N)=O)N(C)C)cc1OC ZINC000049829244 192083577 /nfs/dbraw/zinc/08/35/77/192083577.db2.gz OHYWGHYNYFFFOD-NSHDSACASA-N 0 0 238.287 0.792 10 0 BCAERN CC(C)(Nc1ccc(Cl)nn1)C(N)=O ZINC000044365040 345039021 /nfs/dbraw/zinc/03/90/21/345039021.db2.gz OABDTGGREKCBJI-UHFFFAOYSA-N 0 0 214.656 0.806 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cc(C3CC3)ncn2)C1 ZINC000641569881 362510476 /nfs/dbraw/zinc/51/04/76/362510476.db2.gz MPVKPMFFJHVPJU-QWRGUYRKSA-N 0 0 249.314 0.940 10 0 BCAERN O=C([O-])[C@@H]1CSCC[N@@H+]1[C@@H]1CCCOC1 ZINC000224934388 345045108 /nfs/dbraw/zinc/04/51/08/345045108.db2.gz ITNIQFUBWSZTTH-BDAKNGLRSA-N 0 0 231.317 0.667 10 0 BCAERN CCOC(=O)c1noc(-c2cc[nH]n2)n1 ZINC000071047580 537886981 /nfs/dbraw/zinc/88/69/81/537886981.db2.gz BUDWQAJODKRJNX-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN COCC(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000155348221 345078643 /nfs/dbraw/zinc/07/86/43/345078643.db2.gz PQXMMIBTVOSVGE-UWVGGRQHSA-N 0 0 214.309 0.478 10 0 BCAERN CC(C)C(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000044456439 345080505 /nfs/dbraw/zinc/08/05/05/345080505.db2.gz MXKBBFTWEQPNLG-MRVPVSSYSA-N 0 0 219.306 0.193 10 0 BCAERN CCOCCc1nc(C(=O)OCC)no1 ZINC000071047562 537887328 /nfs/dbraw/zinc/88/73/28/537887328.db2.gz LAFFEEBSONNBBG-UHFFFAOYSA-N 0 0 214.221 0.825 10 0 BCAERN CCOC(=O)c1noc(-c2ccnn2C)n1 ZINC000071047574 537887502 /nfs/dbraw/zinc/88/75/02/537887502.db2.gz UCDRDAZDZUMQRJ-UHFFFAOYSA-N 0 0 222.204 0.647 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2ccncc2F)C1=O ZINC000641639698 362567534 /nfs/dbraw/zinc/56/75/34/362567534.db2.gz ISXJTMSYFRGSBQ-SECBINFHSA-N 0 0 237.234 0.202 10 0 BCAERN Cc1ccc(S(=O)(=O)NC2CC2)nc1 ZINC000095090424 178823984 /nfs/dbraw/zinc/82/39/84/178823984.db2.gz DCLRATCWPKUGEC-UHFFFAOYSA-N 0 0 212.274 0.831 10 0 BCAERN Cc1ccc(S(=O)(=O)NC[C@H](C)O)cc1N ZINC000035599671 178825396 /nfs/dbraw/zinc/82/53/96/178825396.db2.gz KLXREQKHAKIUQQ-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN Nc1ncn(C[C@@H]2C[C@H]3CCC[C@H]3O2)n1 ZINC000720858649 537888976 /nfs/dbraw/zinc/88/89/76/537888976.db2.gz BAKCZFPHMPQJBB-HRDYMLBCSA-N 0 0 208.265 0.818 10 0 BCAERN Nc1cc(CO)cnc1Br ZINC000238665291 345105453 /nfs/dbraw/zinc/10/54/53/345105453.db2.gz OAMISFXIAZYDAN-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CCc1cnn(C[C@](C)(N)C(=O)OC)c1 ZINC000402030605 537889706 /nfs/dbraw/zinc/88/97/06/537889706.db2.gz VZXAENZOCONUIW-JTQLQIEISA-N 0 0 211.265 0.336 10 0 BCAERN CCCc1cnn(CC[C@H]([NH3+])C(=O)[O-])c1 ZINC000402064886 537890138 /nfs/dbraw/zinc/89/01/38/537890138.db2.gz IFSXBOJUBAZETA-VIFPVBQESA-N 0 0 211.265 0.638 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@H]2O1 ZINC000720883062 537890231 /nfs/dbraw/zinc/89/02/31/537890231.db2.gz IGHPGHVAJPERCD-BIIVOSGPSA-N 0 0 205.279 0.233 10 0 BCAERN CC(=O)N[C@H]1C(=O)Oc2ccc(O)cc21 ZINC000100224380 187301134 /nfs/dbraw/zinc/30/11/34/187301134.db2.gz KZZBILHVQQNRIJ-SECBINFHSA-N 0 0 207.185 0.488 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)[C@@H](C)NC(N)=O)o1 ZINC000048935233 178836528 /nfs/dbraw/zinc/83/65/28/178836528.db2.gz GTYOJRRYOFLZQB-HTQZYQBOSA-N 0 0 239.275 0.822 10 0 BCAERN O=C(NCCC1(F)CCC1)[C@H]1CNC(=O)C1 ZINC000561701101 345220264 /nfs/dbraw/zinc/22/02/64/345220264.db2.gz HVBBSNOSXDFPOX-MRVPVSSYSA-N 0 0 228.267 0.521 10 0 BCAERN OC[C@@H](O)CSCCC[C@H]1CCOC1 ZINC000400616053 345276575 /nfs/dbraw/zinc/27/65/75/345276575.db2.gz KAUNPRIVPGJEKU-VHSXEESVSA-N 0 0 220.334 0.890 10 0 BCAERN CN(C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000148219726 345338712 /nfs/dbraw/zinc/33/87/12/345338712.db2.gz INKRSCWLTHQVEJ-UHFFFAOYSA-N 0 0 215.278 0.223 10 0 BCAERN CNC(=O)c1ccc(N[C@H]2CCC[C@H]2O)nn1 ZINC000080606832 345345616 /nfs/dbraw/zinc/34/56/16/345345616.db2.gz SJSPXFKZFQERDM-IONNQARKSA-N 0 0 236.275 0.162 10 0 BCAERN COC(=O)c1cc(N[C@H]2CCO[C@@H]2C)ncn1 ZINC000603335998 349927194 /nfs/dbraw/zinc/92/71/94/349927194.db2.gz XDEQNVAXVMLWCS-SFYZADRCSA-N 0 0 237.259 0.853 10 0 BCAERN C[C@H]1OCC[C@H]1N(C)C(=O)C(C)(C)O ZINC000235692455 345409282 /nfs/dbraw/zinc/40/92/82/345409282.db2.gz CPXOTQCQABKKSI-HTQZYQBOSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@@H]1OCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000134593373 345416515 /nfs/dbraw/zinc/41/65/15/345416515.db2.gz YBMAUOQWSDBVJX-CRCLSJGQSA-N 0 0 201.251 0.210 10 0 BCAERN CS(=O)(=O)CC[C@@H]1CSC[C@H]1O ZINC000134664202 345417975 /nfs/dbraw/zinc/41/79/75/345417975.db2.gz UJLDSOBOXSGISK-RNFRBKRXSA-N 0 0 210.320 0.145 10 0 BCAERN CC(C)CC(=O)N1CCO[C@@H](CO)C1 ZINC000088093232 133546888 /nfs/dbraw/zinc/54/68/88/133546888.db2.gz MOMLZXNQAPBJDO-SECBINFHSA-N 0 0 201.266 0.252 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)N[C@@H]1CCOC1 ZINC000305235844 187303159 /nfs/dbraw/zinc/30/31/59/187303159.db2.gz WYTOEZQHXGLZGF-RKDXNWHRSA-N 0 0 230.308 0.482 10 0 BCAERN Cn1ncnc1Sc1cc(N)ncn1 ZINC000128170966 345489470 /nfs/dbraw/zinc/48/94/70/345489470.db2.gz OCONFYGYQKRLSQ-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN CCOC(=O)C1=COc2ncccc2[C@H]1O ZINC000585656009 345465766 /nfs/dbraw/zinc/46/57/66/345465766.db2.gz FCMNSORIVQBVDE-SECBINFHSA-N 0 0 221.212 0.954 10 0 BCAERN CCn1cc([C@@H](O)c2csnn2)cn1 ZINC000158829918 345538272 /nfs/dbraw/zinc/53/82/72/345538272.db2.gz RISJNQDFGGSCOV-MRVPVSSYSA-N 0 0 210.262 0.836 10 0 BCAERN NC(=O)N1C[C@@H](CO)Nc2ccccc21 ZINC000616693445 345560239 /nfs/dbraw/zinc/56/02/39/345560239.db2.gz SAVYESVWBKWAAV-ZETCQYMHSA-N 0 0 207.233 0.358 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ccncc1F ZINC000641686776 362607082 /nfs/dbraw/zinc/60/70/82/362607082.db2.gz DZLQMWSPMIQSMI-UWVGGRQHSA-N 0 0 212.224 0.204 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1cc(C2CC2)ncn1 ZINC000641689113 362609464 /nfs/dbraw/zinc/60/94/64/362609464.db2.gz PCRFHSFKTIVFON-KOLCDFICSA-N 0 0 235.287 0.916 10 0 BCAERN NC(=O)c1nn(CC=C(Cl)Cl)cc1N ZINC000403446766 537901222 /nfs/dbraw/zinc/90/12/22/537901222.db2.gz XDAPHVHIBAISAA-UHFFFAOYSA-N 0 0 235.074 0.883 10 0 BCAERN Cc1cccnc1CCn1cnc(N)n1 ZINC000405058171 537904556 /nfs/dbraw/zinc/90/45/56/537904556.db2.gz ZYKRYSBTXKKSKW-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN CC(=O)Nc1nc2ccccc2n(C)c1=O ZINC000205783924 345757358 /nfs/dbraw/zinc/75/73/58/345757358.db2.gz RIWWCCHAYYYWII-UHFFFAOYSA-N 0 0 217.228 0.892 10 0 BCAERN CC1(c2cccc(CCO)n2)OCCO1 ZINC000205834653 345757455 /nfs/dbraw/zinc/75/74/55/345757455.db2.gz WBXDPFZVIMNFHY-UHFFFAOYSA-N 0 0 209.245 0.836 10 0 BCAERN CC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000206326625 345757854 /nfs/dbraw/zinc/75/78/54/345757854.db2.gz VTKWIKNZALGLRB-RKDXNWHRSA-N 0 0 209.245 0.751 10 0 BCAERN CC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000206326593 345757874 /nfs/dbraw/zinc/75/78/74/345757874.db2.gz VTKWIKNZALGLRB-IUCAKERBSA-N 0 0 209.245 0.751 10 0 BCAERN Cc1nc([C@@H](C)S(N)(=O)=O)cs1 ZINC000050349836 537909670 /nfs/dbraw/zinc/90/96/70/537909670.db2.gz RJFLOAMFZUYFHA-SCSAIBSYSA-N 0 0 206.292 0.801 10 0 BCAERN Cc1cn2nccc(N3CCOCC3)c2n1 ZINC000168488560 345813273 /nfs/dbraw/zinc/81/32/73/345813273.db2.gz NZJBVRBXRJOPHL-UHFFFAOYSA-N 0 0 218.260 0.874 10 0 BCAERN COC[C@H](CCO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300396996 345813970 /nfs/dbraw/zinc/81/39/70/345813970.db2.gz ISPQHVFDQNAWGK-VLEAKVRGSA-N 0 0 227.304 0.546 10 0 BCAERN CCOC(=O)CCCn1cnc2c1ncnc2N ZINC000032299205 345760486 /nfs/dbraw/zinc/76/04/86/345760486.db2.gz BBQXFCPWMMOYFW-UHFFFAOYSA-N 0 0 249.274 0.752 10 0 BCAERN C[C@](O)(C(N)=O)c1ccc(F)cc1F ZINC000050977479 345766858 /nfs/dbraw/zinc/76/68/58/345766858.db2.gz JNYIQELMJBPKOK-SECBINFHSA-N 0 0 201.172 0.658 10 0 BCAERN NC(=O)[C@@]1(O)CCSc2ccccc21 ZINC000050976648 345768314 /nfs/dbraw/zinc/76/83/14/345768314.db2.gz FMAPLWHMZJRDHT-SNVBAGLBSA-N 0 0 209.270 0.855 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CO[C@@H]2[C@H]([NH3+])CO[C@H]12 ZINC000257354440 345774880 /nfs/dbraw/zinc/77/48/80/345774880.db2.gz XSXSNSZFCYKBPW-FNCVBFRFSA-N 0 0 244.291 0.005 10 0 BCAERN Cc1ccc([C@]23C[C@H]2C(=O)NC3=O)cc1 ZINC000022011068 178926881 /nfs/dbraw/zinc/92/68/81/178926881.db2.gz XTYDBYBSBXUPEO-JOYOIKCWSA-N 0 0 201.225 0.909 10 0 BCAERN CCOC(=O)[C@](C)(O)c1cnn(C)c1C ZINC000143033866 345864478 /nfs/dbraw/zinc/86/44/78/345864478.db2.gz XUNWCFXTMWNXID-SNVBAGLBSA-N 0 0 212.249 0.499 10 0 BCAERN CN1C(=O)C[C@H](C(=O)OC(C)(C)C)C1=O ZINC000140881255 345858335 /nfs/dbraw/zinc/85/83/35/345858335.db2.gz GUAKFFMNDWGPIX-LURJTMIESA-N 0 0 213.233 0.333 10 0 BCAERN NC(=[NH2+])Nc1nc2c(s1)C[C@@H](C(=O)[O-])CC2 ZINC000141136484 345859503 /nfs/dbraw/zinc/85/95/03/345859503.db2.gz IQSJJHUZFHAQCL-BYPYZUCNSA-N 0 0 240.288 0.638 10 0 BCAERN NC(=[NH2+])Nc1nc2c(s1)C[C@H](C(=O)[O-])CC2 ZINC000141136269 345859510 /nfs/dbraw/zinc/85/95/10/345859510.db2.gz IQSJJHUZFHAQCL-SCSAIBSYSA-N 0 0 240.288 0.638 10 0 BCAERN COC(=O)c1cnc(N)c(OCC2CC2)n1 ZINC000219763819 345859919 /nfs/dbraw/zinc/85/99/19/345859919.db2.gz JRDWGBSMRHLDID-UHFFFAOYSA-N 0 0 223.232 0.634 10 0 BCAERN CCOC(=O)[C@@](C)(O)c1cn(C)nc1C ZINC000143032776 345864664 /nfs/dbraw/zinc/86/46/64/345864664.db2.gz CSYMQKQNPACMRL-JTQLQIEISA-N 0 0 212.249 0.499 10 0 BCAERN c1nc2ncnc(NCc3cocn3)c2[nH]1 ZINC000220872972 345862279 /nfs/dbraw/zinc/86/22/79/345862279.db2.gz FQEYAZOXSDVPOS-UHFFFAOYSA-N 0 0 216.204 0.953 10 0 BCAERN COc1ccc([C@@H](O)[C@H](CO)NC(C)=O)cc1 ZINC000221007329 345862524 /nfs/dbraw/zinc/86/25/24/345862524.db2.gz FTCKZMKSDJVBHN-NWDGAFQWSA-N 0 0 239.271 0.226 10 0 BCAERN NC(=O)c1ccc(N2CCOCC2)cc1O ZINC000143332449 345865225 /nfs/dbraw/zinc/86/52/25/345865225.db2.gz NRINPVJAYDRHDJ-UHFFFAOYSA-N 0 0 222.244 0.328 10 0 BCAERN CCOC(=O)CNC(=O)c1cccc(C=O)c1 ZINC000143576385 345866319 /nfs/dbraw/zinc/86/63/19/345866319.db2.gz MFZXACUEQVYIPB-UHFFFAOYSA-N 0 0 235.239 0.792 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCC[C@H]1O ZINC000143212918 345896382 /nfs/dbraw/zinc/89/63/82/345896382.db2.gz HNLMWPFLARBUPS-JGVFFNPUSA-N 0 0 207.295 0.228 10 0 BCAERN C=CCOC(=O)[C@H](C)OS(C)(=O)=O ZINC000142518119 345871210 /nfs/dbraw/zinc/87/12/10/345871210.db2.gz LIXCOVHWRUMAGA-LURJTMIESA-N 0 0 208.235 0.080 10 0 BCAERN O=Cc1ccc(N2CCOC[C@H](O)C2)s1 ZINC000306737134 537917185 /nfs/dbraw/zinc/91/71/85/537917185.db2.gz RAXPAJWHWXYCRU-MRVPVSSYSA-N 0 0 227.285 0.758 10 0 BCAERN Nc1cn(Cc2cnsn2)ccc1=O ZINC000307100538 537920438 /nfs/dbraw/zinc/92/04/38/537920438.db2.gz XTBZQEDGRVXWHW-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN Cc1noc(NC(=O)OCCO)c1C ZINC000235804013 345916225 /nfs/dbraw/zinc/91/62/25/345916225.db2.gz PYMIZGLZCGFUCX-UHFFFAOYSA-N 0 0 200.194 0.832 10 0 BCAERN Cc1ccc(C(=O)NC2CC(CO)C2)nn1 ZINC000620880357 345930833 /nfs/dbraw/zinc/93/08/33/345930833.db2.gz KQKZFZHKIKIRPR-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN COc1cc(C(=O)N2CC=CCN2)on1 ZINC000628222041 345959792 /nfs/dbraw/zinc/95/97/92/345959792.db2.gz FLPILPZCVHRRBB-UHFFFAOYSA-N 0 0 209.205 0.200 10 0 BCAERN CCc1nn(C)cc1C(=O)N1CC=CCN1 ZINC000628222472 345960357 /nfs/dbraw/zinc/96/03/57/345960357.db2.gz SULNWIFWLJSTEG-UHFFFAOYSA-N 0 0 220.276 0.499 10 0 BCAERN CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCO1)C(=O)OC ZINC000059631077 323099631 /nfs/dbraw/zinc/09/96/31/323099631.db2.gz JIRZCOVCXAIYMJ-UTLUCORTSA-N 0 0 243.303 0.869 10 0 BCAERN Cc1cccnc1C(=O)N1CC=CCN1 ZINC000628223195 345963254 /nfs/dbraw/zinc/96/32/54/345963254.db2.gz WJRRYYFSQYJEJM-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN C[C@H]1C[C@@H](C(=O)NC2CC(CO)C2)CO1 ZINC000620882418 345933791 /nfs/dbraw/zinc/93/37/91/345933791.db2.gz NGGJROOILATODE-QGVKSAJWSA-N 0 0 213.277 0.299 10 0 BCAERN C[NH2+][C@@](C)(C[C@H](C)n1ccnc1)C(=O)[O-] ZINC000082800162 537924078 /nfs/dbraw/zinc/92/40/78/537924078.db2.gz KIVCNGIQSSVHJQ-WPRPVWTQSA-N 0 0 211.265 0.897 10 0 BCAERN Cc1ccn([C@@H](C)C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000082800597 537924317 /nfs/dbraw/zinc/92/43/17/537924317.db2.gz RHSLIRLHGPNLJA-WCBMZHEXSA-N 0 0 211.265 0.945 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)N1CC=CCN1 ZINC000628218801 345947871 /nfs/dbraw/zinc/94/78/71/345947871.db2.gz REBBCWDSLNVKJG-UKKRHICBSA-N 0 0 224.304 0.949 10 0 BCAERN CCC(=O)Cn1nc2n(c1=O)CCCC2 ZINC000061817632 345952367 /nfs/dbraw/zinc/95/23/67/345952367.db2.gz HJVIGECKAZMLDF-UHFFFAOYSA-N 0 0 209.249 0.360 10 0 BCAERN Cc1c(N)cnn1C[C@@H]1CC(=O)N(C)C1 ZINC000722735823 537928035 /nfs/dbraw/zinc/92/80/35/537928035.db2.gz UADUBURYDGQYOL-MRVPVSSYSA-N 0 0 208.265 0.252 10 0 BCAERN Cc1nc2c([nH]c(=O)n2C)c(Br)n1 ZINC000096986837 187363102 /nfs/dbraw/zinc/36/31/02/187363102.db2.gz CZZOBHUPHOOTBG-UHFFFAOYSA-N 0 0 243.064 0.728 10 0 BCAERN CC(=O)NC1CN(C(=O)NCc2ccoc2)C1 ZINC000189954909 187313391 /nfs/dbraw/zinc/31/33/91/187313391.db2.gz OQYAAONHATVWFU-UHFFFAOYSA-N 0 0 237.259 0.310 10 0 BCAERN CCC[C@H](C)C(=O)N1CC(NC(C)=O)C1 ZINC000190453524 259386893 /nfs/dbraw/zinc/38/68/93/259386893.db2.gz PDIXXZKKUZPXFM-QMMMGPOBSA-N 0 0 212.293 0.770 10 0 BCAERN COc1c(=O)c(=O)c1Nc1cccnc1 ZINC000166705514 187363657 /nfs/dbraw/zinc/36/36/57/187363657.db2.gz RBAOWTPQAQILGE-UHFFFAOYSA-N 0 0 204.185 0.430 10 0 BCAERN COc1cc(N)c2c(c1)OC[C@H](CO)O2 ZINC000148065316 346032360 /nfs/dbraw/zinc/03/23/60/346032360.db2.gz YNDYRPGPOSZDIR-ZETCQYMHSA-N 0 0 211.217 0.410 10 0 BCAERN Cc1noc(CNC[C@H](O)C(C)(C)C)n1 ZINC000393807569 259388146 /nfs/dbraw/zinc/38/81/46/259388146.db2.gz YIXQYFUMHMAHGX-QMMMGPOBSA-N 0 0 213.281 0.875 10 0 BCAERN Cc1cn(C)nc1C[C@H](O)c1cn[nH]c1 ZINC000723965727 537942430 /nfs/dbraw/zinc/94/24/30/537942430.db2.gz XBKOIBBKDWFMGS-JTQLQIEISA-N 0 0 206.249 0.728 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2c(C)cc[nH]c1-2 ZINC000096321366 346112831 /nfs/dbraw/zinc/11/28/31/346112831.db2.gz PZEOPSHJFMMTBY-ZETCQYMHSA-N 0 0 220.228 0.989 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2ccc(C)[nH]c1-2 ZINC000096321370 346112849 /nfs/dbraw/zinc/11/28/49/346112849.db2.gz JNSRRDSOZSJLQK-QMMMGPOBSA-N 0 0 220.228 0.989 10 0 BCAERN Cc1ncc([C@@H](NN)[C@H]2CCOC2)s1 ZINC000235951109 346175158 /nfs/dbraw/zinc/17/51/58/346175158.db2.gz YKRAOJZKLLDRBV-CBAPKCEASA-N 0 0 213.306 0.992 10 0 BCAERN O=C(COc1ccccc1O)N1CC=CCN1 ZINC000628227398 346175529 /nfs/dbraw/zinc/17/55/29/346175529.db2.gz DNRTZNUZEUEUOP-UHFFFAOYSA-N 0 0 234.255 0.674 10 0 BCAERN COc1ccc(O)c(C(=O)N2CC=CCN2)c1 ZINC000628225489 346176634 /nfs/dbraw/zinc/17/66/34/346176634.db2.gz BLDWISVUROQTHE-UHFFFAOYSA-N 0 0 234.255 0.917 10 0 BCAERN O=C(CCc1ccncc1)N1CC=CCN1 ZINC000628226043 346177155 /nfs/dbraw/zinc/17/71/55/346177155.db2.gz YIBLPVYDRSLOFT-UHFFFAOYSA-N 0 0 217.272 0.917 10 0 BCAERN NS(=O)(=O)Cc1cccc2c1OCC2 ZINC000669374794 537952277 /nfs/dbraw/zinc/95/22/77/537952277.db2.gz AMDLWQSFOSRBSE-UHFFFAOYSA-N 0 0 213.258 0.410 10 0 BCAERN CNC(=O)c1ccc(CS(=O)(=O)NC)cc1 ZINC000669375171 537952894 /nfs/dbraw/zinc/95/28/94/537952894.db2.gz FWCQKCIRXLRXKM-UHFFFAOYSA-N 0 0 242.300 0.095 10 0 BCAERN CNS(=O)(=O)Cc1cn(C)nc1C(C)C ZINC000669375274 537953294 /nfs/dbraw/zinc/95/32/94/537953294.db2.gz HGKHFBINMTTWSS-UHFFFAOYSA-N 0 0 231.321 0.593 10 0 BCAERN CCC[C@H]1C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375554 537956500 /nfs/dbraw/zinc/95/65/00/537956500.db2.gz NCMIXLBTAPTJDE-IUCAKERBSA-N 0 0 221.322 0.883 10 0 BCAERN Nc1ccn(C[C@@H]2C[C@@H]3COC[C@H]3O2)n1 ZINC000724588360 537956523 /nfs/dbraw/zinc/95/65/23/537956523.db2.gz ZMIQWGUPLIHBBF-HRDYMLBCSA-N 0 0 209.249 0.269 10 0 BCAERN CC(C)OC(=O)N1CCNC(=O)CC1 ZINC000062099097 346203015 /nfs/dbraw/zinc/20/30/15/346203015.db2.gz OKULTADUUWDSIH-UHFFFAOYSA-N 0 0 200.238 0.353 10 0 BCAERN CCCn1cc([C@@H](C)S(N)(=O)=O)nn1 ZINC000669375728 537956530 /nfs/dbraw/zinc/95/65/30/537956530.db2.gz RWDWUUXOAIEZHJ-ZCFIWIBFSA-N 0 0 218.282 0.038 10 0 BCAERN CC[C@@]1(C)C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375507 537956008 /nfs/dbraw/zinc/95/60/08/537956008.db2.gz MDSHLJHAVKVEBY-BDAKNGLRSA-N 0 0 221.322 0.883 10 0 BCAERN NC(=O)CNc1ncc(N)cc1Cl ZINC000236199117 346206182 /nfs/dbraw/zinc/20/61/82/346206182.db2.gz SGDGOOWKEFGYQU-UHFFFAOYSA-N 0 0 200.629 0.214 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1ccnn1C ZINC000669375556 537956358 /nfs/dbraw/zinc/95/63/58/537956358.db2.gz NDFBJMLEYYPBQG-LURJTMIESA-N 0 0 203.267 0.030 10 0 BCAERN CNS(=O)(=O)Cc1cn(C)nc1C(C)(C)C ZINC000669375515 537956620 /nfs/dbraw/zinc/95/66/20/537956620.db2.gz MINRLHIEKNBLAP-UHFFFAOYSA-N 0 0 245.348 0.767 10 0 BCAERN O=S1(=O)C=C[C@H](NC/C=C/Cl)C1 ZINC000236015179 346183550 /nfs/dbraw/zinc/18/35/50/346183550.db2.gz VKXRIIGSVUSOEF-RMKMGNDCSA-N 0 0 207.682 0.639 10 0 BCAERN O=C1C[S@@](=O)c2nc(Cl)ncc2N1 ZINC000236064226 346187254 /nfs/dbraw/zinc/18/72/54/346187254.db2.gz VTNJVEBPWXUJDF-CYBMUJFWSA-N 0 0 217.637 0.190 10 0 BCAERN Cn1nnc(Br)c1C1(F)CNC1 ZINC000236078486 346188899 /nfs/dbraw/zinc/18/88/99/346188899.db2.gz HXXCQFLDDDZDGA-UHFFFAOYSA-N 0 0 235.060 0.346 10 0 BCAERN Cn1nnc(Br)c1CNC1CC1 ZINC000236079401 346189533 /nfs/dbraw/zinc/18/95/33/346189533.db2.gz HHHAGNMRHLWTDD-UHFFFAOYSA-N 0 0 231.097 0.830 10 0 BCAERN C[C@H](C(N)=S)N1CCn2ccnc2C1 ZINC000062252127 346228095 /nfs/dbraw/zinc/22/80/95/346228095.db2.gz FAGJVOKCHCUQQH-SSDOTTSWSA-N 0 0 210.306 0.373 10 0 BCAERN CC(=O)CC(=O)N1CCn2ccnc2C1 ZINC000062255155 346228157 /nfs/dbraw/zinc/22/81/57/346228157.db2.gz PIHCPEAXMQXZHE-UHFFFAOYSA-N 0 0 207.233 0.204 10 0 BCAERN Cc1cccc(C(=O)CN2CCNC(=O)CC2)c1 ZINC000062101469 179004751 /nfs/dbraw/zinc/00/47/51/179004751.db2.gz KDILYKHSTQKPIT-UHFFFAOYSA-N 0 0 246.310 1.000 10 0 BCAERN CCCn1cc(CS(=O)(=O)NC)cn1 ZINC000669375634 537957699 /nfs/dbraw/zinc/95/76/99/537957699.db2.gz PFQZHKYDAYKOIG-UHFFFAOYSA-N 0 0 217.294 0.342 10 0 BCAERN CC(C)C[C@H]1COC[C@@H]1S(N)(=O)=O ZINC000669375793 537958477 /nfs/dbraw/zinc/95/84/77/537958477.db2.gz UWEULXNSAHTXSM-YUMQZZPRSA-N 0 0 207.295 0.336 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1nccnc1C ZINC000669375865 537958547 /nfs/dbraw/zinc/95/85/47/537958547.db2.gz XJBACXYCPJOXSY-SSDOTTSWSA-N 0 0 215.278 0.395 10 0 BCAERN CC[C@@H](COC)NC(=O)[C@H](C)COC ZINC000151256191 346222121 /nfs/dbraw/zinc/22/21/21/346222121.db2.gz HHVYQGYTKVJFFU-BDAKNGLRSA-N 0 0 203.282 0.810 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCOC1)C(N)=S ZINC000062235464 346225093 /nfs/dbraw/zinc/22/50/93/346225093.db2.gz RPOTZESMHFSNHI-RNFRBKRXSA-N 0 0 216.306 0.204 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCCOC1)C(N)=S ZINC000062235462 346225613 /nfs/dbraw/zinc/22/56/13/346225613.db2.gz RPOTZESMHFSNHI-NKWVEPMBSA-N 0 0 216.306 0.204 10 0 BCAERN Cc1cccc(=O)n1CCn1cc(N)cn1 ZINC000050615012 179003167 /nfs/dbraw/zinc/00/31/67/179003167.db2.gz LFYLLNMXTUSWBA-UHFFFAOYSA-N 0 0 218.260 0.636 10 0 BCAERN CCO[C@H]1CCC[C@H](S(=O)(=O)NC)C1 ZINC000669376476 537961434 /nfs/dbraw/zinc/96/14/34/537961434.db2.gz UPLDQWMSQBBQHA-IUCAKERBSA-N 0 0 221.322 0.883 10 0 BCAERN CCCn1cc([C@H](C)S(=O)(=O)NC)nn1 ZINC000669376212 537961471 /nfs/dbraw/zinc/96/14/71/537961471.db2.gz JURAVZRGPPYMJV-ZETCQYMHSA-N 0 0 232.309 0.298 10 0 BCAERN CNS(=O)(=O)Cc1ccc(Cl)cn1 ZINC000669376597 537961685 /nfs/dbraw/zinc/96/16/85/537961685.db2.gz ZQXHVDJYNJHEEN-UHFFFAOYSA-N 0 0 220.681 0.784 10 0 BCAERN CNS(=O)(=O)Cc1cccc2c1OCC2 ZINC000669376506 537961739 /nfs/dbraw/zinc/96/17/39/537961739.db2.gz WCSVNXJSRLDTMQ-UHFFFAOYSA-N 0 0 227.285 0.671 10 0 BCAERN OC1CCC(NN2CCOCC2)CC1 ZINC000236468311 346242498 /nfs/dbraw/zinc/24/24/98/346242498.db2.gz RAIGEXKDFPIRIT-UHFFFAOYSA-N 0 0 200.282 0.127 10 0 BCAERN Cc1cccc(C(=O)N2CC[C@H](O)C2)c1N ZINC000061707148 179012988 /nfs/dbraw/zinc/01/29/88/179012988.db2.gz MQDZVXJRBWQKHH-VIFPVBQESA-N 0 0 220.272 0.784 10 0 BCAERN O=S1(=O)CC[C@@H](c2nc(Cl)n[nH]2)C1 ZINC000167422565 346246803 /nfs/dbraw/zinc/24/68/03/346246803.db2.gz KIRWBRNEWVDYRR-SCSAIBSYSA-N 0 0 221.669 0.360 10 0 BCAERN CNS(=O)(=O)[C@H]1CO[C@@H](C2CC2)C1 ZINC000669376019 537959269 /nfs/dbraw/zinc/95/92/69/537959269.db2.gz CEJSWWBJQSJNPR-HTQZYQBOSA-N 0 0 205.279 0.103 10 0 BCAERN CNS(=O)(=O)[C@@H]1CO[C@H](C2CC2)C1 ZINC000669376022 537959440 /nfs/dbraw/zinc/95/94/40/537959440.db2.gz CEJSWWBJQSJNPR-YUMQZZPRSA-N 0 0 205.279 0.103 10 0 BCAERN COc1nccnc1[C@]1(O)CCSC1 ZINC000167463675 346250925 /nfs/dbraw/zinc/25/09/25/346250925.db2.gz CJGNHTIBGVLIDI-VIFPVBQESA-N 0 0 212.274 0.810 10 0 BCAERN CCn1ncc(CS(=O)(=O)NC)c1C ZINC000669376015 537959983 /nfs/dbraw/zinc/95/99/83/537959983.db2.gz BSLUWVOCKRQXCO-UHFFFAOYSA-N 0 0 217.294 0.261 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)cc1O ZINC000167500716 346255654 /nfs/dbraw/zinc/25/56/54/346255654.db2.gz PQMJBBVZUJGMSJ-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN Cc1ccc(O)c(NS(N)(=O)=O)c1 ZINC000167500116 346255854 /nfs/dbraw/zinc/25/58/54/346255854.db2.gz SLMUKRPZPRIZDS-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN Cc1ncc(C[NH2+][C@H]2CCC(=O)N[C@@H]2C)o1 ZINC000628261581 346261169 /nfs/dbraw/zinc/26/11/69/346261169.db2.gz BSJWZWQOPIDCTP-XCBNKYQSSA-N 0 0 223.276 0.740 10 0 BCAERN CC[C@@H](C)N(C(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000034387841 346257487 /nfs/dbraw/zinc/25/74/87/346257487.db2.gz HZKKFEWQSDWQSK-PSASIEDQSA-N 0 0 233.333 0.821 10 0 BCAERN O=Cc1cc(N2C[C@@H](O)[C@@H](O)C2)cs1 ZINC000236616002 346262505 /nfs/dbraw/zinc/26/25/05/346262505.db2.gz NYNFIRUZKLXUKI-DTORHVGOSA-N 0 0 213.258 0.102 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1C[C@H]1C)C(C)C ZINC000246199866 537963953 /nfs/dbraw/zinc/96/39/53/537963953.db2.gz MBVYOAIULAQIJP-HRDYMLBCSA-N 0 0 212.293 0.529 10 0 BCAERN Cn1cnnc1-n1ncc2c1ncnc2Cl ZINC000669377356 537964215 /nfs/dbraw/zinc/96/42/15/537964215.db2.gz NNFWSMISNKJVGL-UHFFFAOYSA-N 0 0 235.638 0.597 10 0 BCAERN COCCN(CC(F)(F)CN)C1CC1 ZINC000308558683 537964644 /nfs/dbraw/zinc/96/46/44/537964644.db2.gz CTUQDKVKZXFMMW-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN COCC(=O)[C@@H](N)c1ccc(OC)cc1 ZINC000669376790 537962296 /nfs/dbraw/zinc/96/22/96/537962296.db2.gz RCLOSAPCLJKQCD-NSHDSACASA-N 0 0 209.245 0.911 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000282114952 179021010 /nfs/dbraw/zinc/02/10/10/179021010.db2.gz NJJQFFCNCYUESR-NXEZZACHSA-N 0 0 247.298 0.787 10 0 BCAERN CC(C)CCOCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110361974 323117646 /nfs/dbraw/zinc/11/76/46/323117646.db2.gz BGPFZGMXODMEFR-JTQLQIEISA-N 0 0 242.319 0.301 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(OC)c(OC)c1 ZINC000034483566 346295933 /nfs/dbraw/zinc/29/59/33/346295933.db2.gz QEFNXZBBJAALIT-SECBINFHSA-N 0 0 239.271 0.747 10 0 BCAERN COCC(C)(C)N(C)CC(F)(F)CN ZINC000308590549 537966127 /nfs/dbraw/zinc/96/61/27/537966127.db2.gz VAZKXBHZQKTXLV-UHFFFAOYSA-N 0 0 210.268 0.937 10 0 BCAERN [NH3+][C@H](Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000078723030 537969382 /nfs/dbraw/zinc/96/93/82/537969382.db2.gz CPKORNDDENBRRJ-RXMQYKEDSA-N 0 0 223.154 0.314 10 0 BCAERN Cc1nn(C)c(=O)c(N)c1-c1ccn(C)n1 ZINC000028710310 187320616 /nfs/dbraw/zinc/32/06/16/187320616.db2.gz ZDXMJYPEULMLKR-UHFFFAOYSA-N 0 0 219.248 0.071 10 0 BCAERN CN1CCN(NC2N=NC(=S)S2)CC1 ZINC000148625208 346363850 /nfs/dbraw/zinc/36/38/50/346363850.db2.gz ITSBLFXDLZSNTR-UHFFFAOYSA-N 0 0 231.350 0.401 10 0 BCAERN CCS(=O)(=O)N1CCNc2ncccc2C1 ZINC000669378945 537972920 /nfs/dbraw/zinc/97/29/20/537972920.db2.gz PRRBQAMVNKTYBX-UHFFFAOYSA-N 0 0 241.316 0.659 10 0 BCAERN Cc1cc(C)nc(-c2c[nH]c(=O)cn2)n1 ZINC000669378993 537973158 /nfs/dbraw/zinc/97/31/58/537973158.db2.gz RRJSSDABHUOAHC-UHFFFAOYSA-N 0 0 202.217 0.844 10 0 BCAERN Cc1c(CNc2nnn(C)c2C)cnn1C ZINC000641781208 362722067 /nfs/dbraw/zinc/72/20/67/362722067.db2.gz NQKXWNHOZNMDMP-UHFFFAOYSA-N 0 0 220.280 0.778 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncc(Cl)cn2)C1 ZINC000381605822 346420391 /nfs/dbraw/zinc/42/03/91/346420391.db2.gz IKXSYLOSNDHBIF-IUCAKERBSA-N 0 0 243.694 0.716 10 0 BCAERN N[C@@H]1C[NH2+]CC[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000725241215 537978171 /nfs/dbraw/zinc/97/81/71/537978171.db2.gz CEIUXFACAGSEQW-WDEREUQCSA-N 0 0 220.272 0.789 10 0 BCAERN CCCS(=O)(=O)Nc1cnn2c1NCCC2 ZINC000669379512 537979469 /nfs/dbraw/zinc/97/94/69/537979469.db2.gz FDRPPFKVGIITGY-UHFFFAOYSA-N 0 0 244.320 0.850 10 0 BCAERN COC[C@@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300395151 346434761 /nfs/dbraw/zinc/43/47/61/346434761.db2.gz UXKXRLAWARMIFY-UTINFBMNSA-N 0 0 213.277 0.156 10 0 BCAERN CCOC(=O)[C@H]1COC2(CCC(O)CC2)N1 ZINC000669379365 537978812 /nfs/dbraw/zinc/97/88/12/537978812.db2.gz CHKQVIMKOAVNRU-INWMGODYSA-N 0 0 229.276 0.169 10 0 BCAERN CC(=O)NCC(=O)Nc1cccc(F)n1 ZINC000162229620 346516269 /nfs/dbraw/zinc/51/62/69/346516269.db2.gz BDYUQRIHMPCKGC-UHFFFAOYSA-N 0 0 211.196 0.295 10 0 BCAERN COC(=O)c1nc2c(s1)C(=O)NCC2 ZINC000148349020 346501589 /nfs/dbraw/zinc/50/15/89/346501589.db2.gz BNZVUPQTIRMXOL-UHFFFAOYSA-N 0 0 212.230 0.216 10 0 BCAERN CC[C@@H]([C@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725242067 537983643 /nfs/dbraw/zinc/98/36/43/537983643.db2.gz DDEAJJBKXJWRMS-CBAPKCEASA-N 0 0 232.305 0.619 10 0 BCAERN N#Cc1cnnc(N2CC[C@H](CCO)C2)c1 ZINC000396904722 349974298 /nfs/dbraw/zinc/97/42/98/349974298.db2.gz IXWORVFMXDSHEX-SECBINFHSA-N 0 0 218.260 0.557 10 0 BCAERN CC(C)(Br)C(=O)N1CCNC1=O ZINC000162698029 346535093 /nfs/dbraw/zinc/53/50/93/346535093.db2.gz YZXXLKJFWHMXJC-UHFFFAOYSA-N 0 0 235.081 0.712 10 0 BCAERN Cc1cccc(N)c1NC(=O)C[S@](C)=O ZINC000040972070 179120298 /nfs/dbraw/zinc/12/02/98/179120298.db2.gz JBIGQTKLVJHCFO-OAHLLOKOSA-N 0 0 226.301 0.894 10 0 BCAERN Cc1cccc(N)c1NC(=O)CS(C)(=O)=O ZINC000038063907 179121010 /nfs/dbraw/zinc/12/10/10/179121010.db2.gz BXSCMIMHTRSEMP-UHFFFAOYSA-N 0 0 242.300 0.560 10 0 BCAERN Cc1ccnc(Cl)c1NS(N)(=O)=O ZINC000163937194 346583860 /nfs/dbraw/zinc/58/38/60/346583860.db2.gz SHFNPHUVOIYOBC-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN CN(c1c(N)cccc1C(N)=O)C1CC1 ZINC000164080194 346589967 /nfs/dbraw/zinc/58/99/67/346589967.db2.gz NJHDRZLUKSIRFI-UHFFFAOYSA-N 0 0 205.261 0.966 10 0 BCAERN Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@H]2C)n1 ZINC000193182951 179124453 /nfs/dbraw/zinc/12/44/53/179124453.db2.gz ADXUSZVBSZBJNA-APPZFPTMSA-N 0 0 233.271 0.853 10 0 BCAERN CC(C)(C)ONC(=O)N1CCOCC1 ZINC000164332779 346601326 /nfs/dbraw/zinc/60/13/26/346601326.db2.gz GROYINCYZGPWLG-UHFFFAOYSA-N 0 0 202.254 0.758 10 0 BCAERN C[C@H]1CN(C(=S)NC2CC2)CCN1C ZINC000164339551 346601392 /nfs/dbraw/zinc/60/13/92/346601392.db2.gz QGMCEAOLUPQKPG-QMMMGPOBSA-N 0 0 213.350 0.659 10 0 BCAERN Cc1cccc(N)c1C(=O)NCC(=O)NC(C)C ZINC000036781373 179119654 /nfs/dbraw/zinc/11/96/54/179119654.db2.gz SSZQSMTXVTVBGV-UHFFFAOYSA-N 0 0 249.314 0.832 10 0 BCAERN COC(=O)c1nnc2nc(C)cc(C)n21 ZINC000585672670 346652389 /nfs/dbraw/zinc/65/23/89/346652389.db2.gz LTNNNHMSIATEFN-UHFFFAOYSA-N 0 0 206.205 0.528 10 0 BCAERN CC1(C)C(C(=O)[O-])=C([N+](=O)[O-])C=C[C@@H]1[NH3+] ZINC000585656047 346653033 /nfs/dbraw/zinc/65/30/33/346653033.db2.gz KEUIIZZSFCRXSM-LURJTMIESA-N 0 0 212.205 0.525 10 0 BCAERN CCOC(=O)C1=CN=C2N=CC=CN2[C@@H]1O ZINC000585656029 346653063 /nfs/dbraw/zinc/65/30/63/346653063.db2.gz SKBYQPBBHOFQDB-MRVPVSSYSA-N 0 0 221.216 0.022 10 0 BCAERN CCOC(=O)C1=CN=C2C=C(C)C=CN2[C@@H]1O ZINC000585656084 346653073 /nfs/dbraw/zinc/65/30/73/346653073.db2.gz BZIIIOKSDBJLGG-LLVKDONJSA-N 0 0 234.255 0.940 10 0 BCAERN CCOC(=O)C1=NN=C2C=C(C)C=CN2[C@@H]1O ZINC000585656185 346653745 /nfs/dbraw/zinc/65/37/45/346653745.db2.gz XKJHESDVQDHWGQ-SNVBAGLBSA-N 0 0 235.243 0.412 10 0 BCAERN O[C@@H]1CCC2(C[C@@H]1OC1COC1)OCCO2 ZINC000165623467 346655466 /nfs/dbraw/zinc/65/54/66/346655466.db2.gz BHEZKDLMCDIFFW-ZJUUUORDSA-N 0 0 230.260 0.058 10 0 BCAERN CC1(O)CN(C(=O)[C@@]2(C)CCCS2)C1 ZINC000164790612 346626066 /nfs/dbraw/zinc/62/60/66/346626066.db2.gz FRHPLEIZCOCRPO-SNVBAGLBSA-N 0 0 215.318 0.865 10 0 BCAERN Cc1cccc(NC(=O)[C@H]([NH3+])CC(=O)[O-])c1 ZINC000082538907 179139852 /nfs/dbraw/zinc/13/98/52/179139852.db2.gz ZMVJKFHSOAKEEM-SECBINFHSA-N 0 0 222.244 0.736 10 0 BCAERN COC(=O)c1csc(N2CCOCC2)n1 ZINC000167658286 346714135 /nfs/dbraw/zinc/71/41/35/346714135.db2.gz VGSYPILDFPNKCS-UHFFFAOYSA-N 0 0 228.273 0.766 10 0 BCAERN Cc1cccc(N[C@H]2CCS(=O)(=O)C2)n1 ZINC000019813169 179158094 /nfs/dbraw/zinc/15/80/94/179158094.db2.gz SQJKHUISOCZULR-VIFPVBQESA-N 0 0 226.301 0.989 10 0 BCAERN COC(=O)c1ccc2c(C=O)ncn2c1 ZINC000107193948 537986502 /nfs/dbraw/zinc/98/65/02/537986502.db2.gz OSQZTBGJXGFQJD-UHFFFAOYSA-N 0 0 204.185 0.933 10 0 BCAERN CC(C)S(=O)(=O)N1CCCn2ncc(N)c21 ZINC000669380306 537986606 /nfs/dbraw/zinc/98/66/06/537986606.db2.gz WWXCPISRTDHAEQ-UHFFFAOYSA-N 0 0 244.320 0.414 10 0 BCAERN CCCC(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000309685530 347133807 /nfs/dbraw/zinc/13/38/07/347133807.db2.gz OCFREWVDMKXNBD-UHFFFAOYSA-N 0 0 228.292 0.452 10 0 BCAERN C=COCCOCCOCCOCCO ZINC000039411571 347190717 /nfs/dbraw/zinc/19/07/17/347190717.db2.gz UTOONOCRMYRNMO-UHFFFAOYSA-N 0 0 220.265 0.189 10 0 BCAERN CC(C)S(=O)(=O)Nc1cnn2c1NCCC2 ZINC000669380311 537987377 /nfs/dbraw/zinc/98/73/77/537987377.db2.gz XANPBYBDTSNTTR-UHFFFAOYSA-N 0 0 244.320 0.849 10 0 BCAERN COC(=O)[C@@H]1CO[C@@]2(C[C@@H](C)O[C@@H](C)C2)N1 ZINC000669380388 537988197 /nfs/dbraw/zinc/98/81/97/537988197.db2.gz LXILMLUATLTEOZ-DKIAZLNASA-N 0 0 229.276 0.432 10 0 BCAERN C[C@@H](O)C[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875607 347237148 /nfs/dbraw/zinc/23/71/48/347237148.db2.gz JKVQSBZTRGXYFF-PSASIEDQSA-N 0 0 201.266 0.554 10 0 BCAERN CCOCCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188873536 347291110 /nfs/dbraw/zinc/29/11/10/347291110.db2.gz KSXLFVADZXECKB-VIFPVBQESA-N 0 0 228.292 0.150 10 0 BCAERN CC[C@@H](SC)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188931230 347292513 /nfs/dbraw/zinc/29/25/13/347292513.db2.gz MDFHHGKHOMILKJ-RKDXNWHRSA-N 0 0 244.360 0.865 10 0 BCAERN COC(=O)[C@H]1CN(C[C@H]2CCCO2)CCC1=O ZINC000250433288 362804893 /nfs/dbraw/zinc/80/48/93/362804893.db2.gz UUNZXGQVKWNLRC-ZJUUUORDSA-N 0 0 241.287 0.229 10 0 BCAERN CC(C)NC(=S)NN1CCOCC1 ZINC000013825977 362809688 /nfs/dbraw/zinc/80/96/88/362809688.db2.gz WMFXOXIVFLWWNT-UHFFFAOYSA-N 0 0 203.311 0.106 10 0 BCAERN Cc1cnc(-c2ccoc2S(N)(=O)=O)nc1 ZINC000675055312 537989027 /nfs/dbraw/zinc/98/90/27/537989027.db2.gz ZPWFGNDTMSUFBQ-UHFFFAOYSA-N 0 0 239.256 0.692 10 0 BCAERN CC[C@@H](SC)C(=O)N[C@@H]1C[C@H]1CO ZINC000382108362 347331214 /nfs/dbraw/zinc/33/12/14/347331214.db2.gz JHFMOUVGDXCYEK-XLPZGREQSA-N 0 0 203.307 0.625 10 0 BCAERN O=C([O-])C[C@@H]1CCC[N@H+]1[C@H]1CCC[C@@H]1O ZINC000250664798 362816098 /nfs/dbraw/zinc/81/60/98/362816098.db2.gz RNUPDXSVLVNGMO-GUBZILKMSA-N 0 0 213.277 0.839 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000246417169 136730446 /nfs/dbraw/zinc/73/04/46/136730446.db2.gz RUKLWUXQYSZWOQ-AXFHLTTASA-N 0 0 236.315 0.771 10 0 BCAERN Cc1cccc2c(CS(N)(=O)=O)noc21 ZINC000169335053 179211193 /nfs/dbraw/zinc/21/11/93/179211193.db2.gz RILKHRRRBHYFSU-UHFFFAOYSA-N 0 0 226.257 0.925 10 0 BCAERN O=C([O-])C[C@@H]1CSCC[N@@H+]1[C@H]1CCOC1 ZINC000250878481 362825683 /nfs/dbraw/zinc/82/56/83/362825683.db2.gz UVEAFHJORGXEGH-DTWKUNHWSA-N 0 0 231.317 0.667 10 0 BCAERN C[C@H](NC(=O)[C@H]1CC[C@H](C)O1)C(=O)N(C)C ZINC000191804711 347360362 /nfs/dbraw/zinc/36/03/62/347360362.db2.gz OERAZAFMLFKZMV-XHNCKOQMSA-N 0 0 228.292 0.147 10 0 BCAERN [NH3+]CCCC[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568015 347439928 /nfs/dbraw/zinc/43/99/28/347439928.db2.gz ACULPNADMYIIAV-ZCFIWIBFSA-N 0 0 213.237 0.502 10 0 BCAERN O=C([O-])[C@H]1C[N@@H+]([C@H]2CCCSC2)CCO1 ZINC000250984882 362830642 /nfs/dbraw/zinc/83/06/42/362830642.db2.gz BUCMUXBEZCQGKN-DTWKUNHWSA-N 0 0 231.317 0.667 10 0 BCAERN C[C@H]([C@H](C)O)[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000251029428 362833466 /nfs/dbraw/zinc/83/34/66/362833466.db2.gz HUWMUUMPEHAEBN-CSMHCCOUSA-N 0 0 219.306 0.258 10 0 BCAERN CC[C@@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCOC2)C1 ZINC000251205969 362845535 /nfs/dbraw/zinc/84/55/35/362845535.db2.gz GYOINMPWKLNKRL-GXSJLCMTSA-N 0 0 213.277 0.962 10 0 BCAERN OC[C@H]1CN(CCOCC2CCC2)CCO1 ZINC000419224662 192106859 /nfs/dbraw/zinc/10/68/59/192106859.db2.gz ZVIAVINNMSZNDL-GFCCVEGCSA-N 0 0 229.320 0.496 10 0 BCAERN CC(C)CN(C(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000110350133 347467643 /nfs/dbraw/zinc/46/76/43/347467643.db2.gz MWCDMPTZBAXSFF-VIFPVBQESA-N 0 0 224.304 0.770 10 0 BCAERN CC(C)S(=O)(=O)NC[C@H](N)C(F)(F)F ZINC000669380615 537990269 /nfs/dbraw/zinc/99/02/69/537990269.db2.gz RXQCJIABBVDRFI-YFKPBYRVSA-N 0 0 234.243 0.204 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCCC(F)(F)C1 ZINC000616957264 347530723 /nfs/dbraw/zinc/53/07/23/347530723.db2.gz MIKZCUCRVWJLSA-HTQZYQBOSA-N 0 0 246.257 0.817 10 0 BCAERN COC1(C(=O)N[C@@H]2CCNC2=O)CCCCC1 ZINC000616959040 347533450 /nfs/dbraw/zinc/53/34/50/347533450.db2.gz LZYFZJORBGMNKC-SECBINFHSA-N 0 0 240.303 0.340 10 0 BCAERN CO[C@@H](C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616960732 347535469 /nfs/dbraw/zinc/53/54/69/347535469.db2.gz LDIPPMWKJBHVJC-GHMZBOCLSA-N 0 0 248.282 0.379 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H]1CCNC1=O ZINC000616962501 347538120 /nfs/dbraw/zinc/53/81/20/347538120.db2.gz MSXLJAULRQTVJQ-MRVPVSSYSA-N 0 0 219.244 0.008 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1O ZINC000616967551 347542287 /nfs/dbraw/zinc/54/22/87/347542287.db2.gz FVIICUZFLFPNEZ-SECBINFHSA-N 0 0 234.255 0.319 10 0 BCAERN O=C(CC[C@@H]1CCCCO1)N[C@@H]1CCNC1=O ZINC000616963836 347542327 /nfs/dbraw/zinc/54/23/27/347542327.db2.gz COOBPNZWZOMAES-VHSXEESVSA-N 0 0 240.303 0.340 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1COc2ccccc21 ZINC000616964750 347543232 /nfs/dbraw/zinc/54/32/32/347543232.db2.gz ONQSJNJZPYBVGC-NXEZZACHSA-N 0 0 246.266 0.167 10 0 BCAERN Cc1cc(CNC[C@H]2CN(C)CCO2)no1 ZINC000082463140 347603615 /nfs/dbraw/zinc/60/36/15/347603615.db2.gz NFOMTAHFKIPMHF-NSHDSACASA-N 0 0 225.292 0.403 10 0 BCAERN Nc1ccc([C@H]2CN(C(=O)[O-])CCO2)cn1 ZINC000149997326 347581821 /nfs/dbraw/zinc/58/18/21/347581821.db2.gz GGPOMIUFXQCOAW-MRVPVSSYSA-N 0 0 223.232 0.715 10 0 BCAERN Cc1ccccc1CCN1CCNCC1=O ZINC000071520665 179263141 /nfs/dbraw/zinc/26/31/41/179263141.db2.gz MZJHYFBSTWKEPW-UHFFFAOYSA-N 0 0 218.300 0.969 10 0 BCAERN N[C@@H]1C[NH2+]CC[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616569151 347591576 /nfs/dbraw/zinc/59/15/76/347591576.db2.gz IGWMZESNHKHFNW-WDEREUQCSA-N 0 0 220.272 0.789 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCNC2=O)c1O ZINC000616968155 347547999 /nfs/dbraw/zinc/54/79/99/347547999.db2.gz RPPCWMXFYZYCPA-SECBINFHSA-N 0 0 234.255 0.319 10 0 BCAERN COCc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000616968307 347548334 /nfs/dbraw/zinc/54/83/34/347548334.db2.gz VLIVKKCLZNFCGM-LLVKDONJSA-N 0 0 248.282 0.451 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(Cl)o1 ZINC000616968861 347548970 /nfs/dbraw/zinc/54/89/70/347548970.db2.gz DLGNQFIHPDFLIH-RXMQYKEDSA-N 0 0 228.635 0.551 10 0 BCAERN Cc1ccc(CC(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616968957 347549110 /nfs/dbraw/zinc/54/91/10/347549110.db2.gz GKRXBEJCYQIHGK-LLVKDONJSA-N 0 0 232.283 0.542 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)o1 ZINC000616970722 347549907 /nfs/dbraw/zinc/54/99/07/347549907.db2.gz FZWATKLTFNIFHT-SSDOTTSWSA-N 0 0 208.217 0.206 10 0 BCAERN Cn1cc(Cl)cc1C(=O)N[C@@H]1CCNC1=O ZINC000616969747 347550017 /nfs/dbraw/zinc/55/00/17/347550017.db2.gz QAZXSBSDJNYFTG-SSDOTTSWSA-N 0 0 241.678 0.297 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000616972432 347551294 /nfs/dbraw/zinc/55/12/94/347551294.db2.gz GCXCAKSMCLJFES-ZYUZMQFOSA-N 0 0 222.288 0.427 10 0 BCAERN O=C(NCCCn1ccnn1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252842128 347612633 /nfs/dbraw/zinc/61/26/33/347612633.db2.gz CLKSPBVKNZFEHB-JGPRNRPPSA-N 0 0 234.303 0.831 10 0 BCAERN Cc1ccccc1CN1CCOC[C@H]1C(N)=O ZINC000092228857 179272946 /nfs/dbraw/zinc/27/29/46/179272946.db2.gz CRXKWFNXGFYJKW-LBPRGKRZSA-N 0 0 234.299 0.681 10 0 BCAERN Cc1ccccc1C[C@@H]([NH3+])CS(C)(=O)=O ZINC000052788792 179289976 /nfs/dbraw/zinc/28/99/76/179289976.db2.gz YEKNUKYVEAXNPM-LLVKDONJSA-N 0 0 227.329 0.909 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@@]2(COC(C)(C)C2)N1 ZINC000669380948 537993047 /nfs/dbraw/zinc/99/30/47/537993047.db2.gz UAUCWJMTEPTPJU-KWQFWETISA-N 0 0 229.276 0.433 10 0 BCAERN Cc1ccccc1NC(=O)C[NH2+][C@@H](C)C(=O)[O-] ZINC000035388665 179299273 /nfs/dbraw/zinc/29/92/73/179299273.db2.gz WFWFYRQDGBHUNG-VIFPVBQESA-N 0 0 236.271 0.996 10 0 BCAERN C[C@H](CNC(=O)[C@H]1CNC(=O)C1)c1ccccn1 ZINC000617079403 347871384 /nfs/dbraw/zinc/87/13/84/347871384.db2.gz QJROBNZRUXVJAR-NXEZZACHSA-N 0 0 247.298 0.437 10 0 BCAERN Cc1ccccc1N[C@@H]1CC(=O)NC1=O ZINC000102669346 179306862 /nfs/dbraw/zinc/30/68/62/179306862.db2.gz WQOIPLZZCVGWPZ-SECBINFHSA-N 0 0 204.229 0.822 10 0 BCAERN CN(N)c1ncnc(Cl)c1[N+](=O)[O-] ZINC000039279048 347951706 /nfs/dbraw/zinc/95/17/06/347951706.db2.gz YOHRHNOEXMMZJK-UHFFFAOYSA-N 0 0 203.589 0.348 10 0 BCAERN CC(C)=CCCS(=O)(=O)CS(C)(=O)=O ZINC000196659751 347986368 /nfs/dbraw/zinc/98/63/68/347986368.db2.gz HPHMUTMUHLXIIY-UHFFFAOYSA-N 0 0 240.346 0.760 10 0 BCAERN Cc1ccccc1[C@H](C)NS(N)(=O)=O ZINC000119814808 179339267 /nfs/dbraw/zinc/33/92/67/179339267.db2.gz VDMSPQZLKJHAIY-QMMMGPOBSA-N 0 0 214.290 0.849 10 0 BCAERN CCO[C@@H]1COCC[C@]12O[C@]2(C)C(=O)OC ZINC000669382431 537997527 /nfs/dbraw/zinc/99/75/27/537997527.db2.gz HLEDJKXSBHDBNG-IEBDPFPHSA-N 0 0 230.260 0.513 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@@]1(C)c1cnn(C)c1 ZINC000669382453 537998580 /nfs/dbraw/zinc/99/85/80/537998580.db2.gz HWERCXXJQBEHBZ-DTWKUNHWSA-N 0 0 230.651 0.774 10 0 BCAERN COCc1nnc(N[C@@H]2C[C@H]2CO)s1 ZINC000308723865 348225049 /nfs/dbraw/zinc/22/50/49/348225049.db2.gz FPYIPEQZUAKNMX-NTSWFWBYSA-N 0 0 215.278 0.477 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCS(=O)(=O)[C@@H]2C ZINC000669382288 537999304 /nfs/dbraw/zinc/99/93/04/537999304.db2.gz DVKINOIBFNZQHG-QNSHHTMESA-N 0 0 248.300 0.284 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCC[C@H]2OC ZINC000669382255 537999348 /nfs/dbraw/zinc/99/93/48/537999348.db2.gz CLTKLSHWQATUGM-FKTZTGRPSA-N 0 0 200.234 0.886 10 0 BCAERN O=C(N[C@H]1CC[C@@H](CO)CC1)N1CCOCC1 ZINC000152754136 362867418 /nfs/dbraw/zinc/86/74/18/362867418.db2.gz HJFXLGILXXBZKS-XYPYZODXSA-N 0 0 242.319 0.579 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@]1(C)c1cnn(C)c1 ZINC000669382460 538000421 /nfs/dbraw/zinc/00/04/21/538000421.db2.gz HWERCXXJQBEHBZ-RKDXNWHRSA-N 0 0 230.651 0.774 10 0 BCAERN COC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2CN1 ZINC000225270103 348271182 /nfs/dbraw/zinc/27/11/82/348271182.db2.gz VXLPPHRDUVILHE-JTQLQIEISA-N 0 0 236.227 0.782 10 0 BCAERN CC[C@@]1(C(=O)OC)OC1(COC)COC ZINC000669382323 538001048 /nfs/dbraw/zinc/00/10/48/538001048.db2.gz GEAXCIYGIHAWGV-JTQLQIEISA-N 0 0 218.249 0.370 10 0 BCAERN O=C(NC1(CO)CCC1)c1csnn1 ZINC000161102428 362882381 /nfs/dbraw/zinc/88/23/81/362882381.db2.gz QBIXXOKDRYAASQ-UHFFFAOYSA-N 0 0 213.262 0.183 10 0 BCAERN O=S1(=O)CC[C@H]([C@@H]2CCCC[C@H]2O)C1 ZINC000251469161 362879228 /nfs/dbraw/zinc/87/92/28/362879228.db2.gz VQWBARHGDIEQBI-LPEHRKFASA-N 0 0 218.318 0.972 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCCNC(=O)C1 ZINC000251567519 362887584 /nfs/dbraw/zinc/88/75/84/362887584.db2.gz SSROOFQBMMCKIL-SFYZADRCSA-N 0 0 214.265 0.060 10 0 BCAERN COC(=O)CC[N@H+](CC(=O)[O-])CC(C)(C)C ZINC000595884942 348388619 /nfs/dbraw/zinc/38/86/19/348388619.db2.gz COOTWAYFSSZMGT-UHFFFAOYSA-N 0 0 231.292 0.982 10 0 BCAERN C[C@H](Nc1nsnc1Cl)C(N)=O ZINC000037372424 348356707 /nfs/dbraw/zinc/35/67/07/348356707.db2.gz WYZOTFNDIMDAJY-REOHCLBHSA-N 0 0 206.658 0.477 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]1(C)c1cnn(C)c1 ZINC000669382741 538004066 /nfs/dbraw/zinc/00/40/66/538004066.db2.gz KWBZSWCQSLBWRQ-VHSXEESVSA-N 0 0 210.233 0.597 10 0 BCAERN CC[C@H](C(N)=O)N1C[C@@H](C)OC[C@@H]1C ZINC000216197885 349986604 /nfs/dbraw/zinc/98/66/04/349986604.db2.gz YUGQIMQWNWADCQ-DJLDLDEBSA-N 0 0 200.282 0.360 10 0 BCAERN CCOC[C@@H](O)CN1CC(n2cccn2)C1 ZINC000603556135 349992977 /nfs/dbraw/zinc/99/29/77/349992977.db2.gz WKNOZMAKOUWWAR-NSHDSACASA-N 0 0 225.292 0.137 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)C[C@H]1CCCO1 ZINC000669382686 538005678 /nfs/dbraw/zinc/00/56/78/538005678.db2.gz IYAULVINAGDCQS-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1c1cc(C#N)cnn1 ZINC000396925245 349997492 /nfs/dbraw/zinc/99/74/92/349997492.db2.gz ABFXBVLSECEGAQ-WPRPVWTQSA-N 0 0 218.260 0.698 10 0 BCAERN C/C(=C/Cl)C[N@@H+]1CC[C@H](O)[C@H](CO)C1 ZINC000396922290 349997496 /nfs/dbraw/zinc/99/74/96/349997496.db2.gz SHSPCIIISMZNDP-BBYBGLFNSA-N 0 0 219.712 0.804 10 0 BCAERN CCOC(=O)[C@H]1O[C@@]1(C)c1cn(CC)nn1 ZINC000669383100 538006275 /nfs/dbraw/zinc/00/62/75/538006275.db2.gz GCYOCPLAUGSHAR-SCZZXKLOSA-N 0 0 225.248 0.475 10 0 BCAERN Cc1ccncc1NC(=O)[C@H]1CNC(=O)C1 ZINC000112826771 179493766 /nfs/dbraw/zinc/49/37/66/179493766.db2.gz YYWFMVFTEROBJA-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN O=C1C=c2cc(Cl)c(Cl)cc2=N1 ZINC000205460517 348523600 /nfs/dbraw/zinc/52/36/00/348523600.db2.gz GZFSFYYCBFXGTA-UHFFFAOYSA-N 0 0 200.024 0.934 10 0 BCAERN CCO[C@@H]1COCC[C@@]12O[C@H]2C(=O)OC ZINC000669383075 538006645 /nfs/dbraw/zinc/00/66/45/538006645.db2.gz MOBUPOLEUAKOCQ-KHQFGBGNSA-N 0 0 216.233 0.122 10 0 BCAERN CCC(=O)N1CC[C@H](C(=O)N[C@H]2C[C@@H]2C)C1 ZINC000134120106 323192883 /nfs/dbraw/zinc/19/28/83/323192883.db2.gz JAWMSATWVRCSTN-GUBZILKMSA-N 0 0 224.304 0.770 10 0 BCAERN CC(C)(C)n1nnnc1[C@@H]1CCCC(=O)N1 ZINC000584639569 490181661 /nfs/dbraw/zinc/18/16/61/490181661.db2.gz HNEMYBPFUDDUCW-ZETCQYMHSA-N 0 0 223.280 0.769 10 0 BCAERN CCS(=O)(=O)Nc1ccc(N)nc1 ZINC000037461672 348614980 /nfs/dbraw/zinc/61/49/80/348614980.db2.gz WBPVOWXGTOTJGH-UHFFFAOYSA-N 0 0 201.251 0.425 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CO[C@@H](C1CC1)C2 ZINC000669383445 538009444 /nfs/dbraw/zinc/00/94/44/538009444.db2.gz HVJBMRIKARDHNU-YWVKMMECSA-N 0 0 212.245 0.886 10 0 BCAERN Cc1cnc(CN[C@H]2CCS(=O)(=O)C2)cn1 ZINC000061320885 179610982 /nfs/dbraw/zinc/61/09/82/179610982.db2.gz IVIZOWHVDWTYMK-VIFPVBQESA-N 0 0 241.316 0.062 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)CC(N)=S ZINC000037504160 348627991 /nfs/dbraw/zinc/62/79/91/348627991.db2.gz AOLPCYICTAWQON-UHFFFAOYSA-N 0 0 212.278 0.641 10 0 BCAERN Cc1cnc(NC(=O)C(=O)N[C@H]2C[C@H]2C)s1 ZINC000123643728 179624431 /nfs/dbraw/zinc/62/44/31/179624431.db2.gz DAUHOMKDIQHDJT-VDTYLAMSSA-N 0 0 239.300 0.915 10 0 BCAERN Cc1cnc(NC(=O)[C@H]2CNC(=O)C2)s1 ZINC000110343550 179629834 /nfs/dbraw/zinc/62/98/34/179629834.db2.gz FFJVTNDEANRUSW-ZCFIWIBFSA-N 0 0 225.273 0.526 10 0 BCAERN O=S1CCN(C[C@H]2CCC[C@H](O)C2)CC1 ZINC000308814175 348709103 /nfs/dbraw/zinc/70/91/03/348709103.db2.gz AOTMOGNLBGYJQC-QWRGUYRKSA-N 0 0 231.361 0.602 10 0 BCAERN CCC[C@H](C)n1c(=O)c(N)cn(C)c1=O ZINC000725247381 538011556 /nfs/dbraw/zinc/01/15/56/538011556.db2.gz PFGKWWRHHUJNOU-ZETCQYMHSA-N 0 0 211.265 0.490 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1cnc(N)c1 ZINC000725247164 538014369 /nfs/dbraw/zinc/01/43/69/538014369.db2.gz JJFKKZXZVBFXRE-MRVPVSSYSA-N 0 0 210.281 0.895 10 0 BCAERN CCCCNC(=O)[C@H](C)n1cnc(N)c1 ZINC000725247701 538014467 /nfs/dbraw/zinc/01/44/67/538014467.db2.gz UVMAYQZNGXCDGN-QMMMGPOBSA-N 0 0 210.281 0.943 10 0 BCAERN Cc1nnc(N2C[C@H](O)CC[C@@H]2C)nc1C ZINC000399255521 323202192 /nfs/dbraw/zinc/20/21/92/323202192.db2.gz LUYSDEVAGPVFBZ-OIBJUYFYSA-N 0 0 222.292 0.838 10 0 BCAERN COC(=O)[C@H](C)n1c(C)c(N)ccc1=O ZINC000725248974 538017942 /nfs/dbraw/zinc/01/79/42/538017942.db2.gz DJAKRYFCTBHOMK-ZETCQYMHSA-N 0 0 210.233 0.473 10 0 BCAERN CC[C@H](C(=O)OC)n1ccc(=O)c(N)c1 ZINC000725249512 538021247 /nfs/dbraw/zinc/02/12/47/538021247.db2.gz OCHDNGHFEOZBDN-MRVPVSSYSA-N 0 0 210.233 0.555 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1cc(N)nn1 ZINC000725249583 538021373 /nfs/dbraw/zinc/02/13/73/538021373.db2.gz BKAGEXWHOLQEDQ-SSDOTTSWSA-N 0 0 211.269 0.194 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCCC[C@H]1O ZINC000052004422 348993772 /nfs/dbraw/zinc/99/37/72/348993772.db2.gz BNYIBJSITLCBLE-JGVFFNPUSA-N 0 0 207.295 0.229 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1ncc(F)cn1 ZINC000399259546 323202269 /nfs/dbraw/zinc/20/22/69/323202269.db2.gz NZAMIESZJLRNIL-CBAPKCEASA-N 0 0 211.240 0.965 10 0 BCAERN Cc1c(N)cnn1[C@@H]1CCCCNC1=O ZINC000725249469 538020912 /nfs/dbraw/zinc/02/09/12/538020912.db2.gz XZSWRPKNCNPMBQ-SECBINFHSA-N 0 0 208.265 0.615 10 0 BCAERN Cc1c(N)cnn1[C@H]1CCCCNC1=O ZINC000725249470 538020981 /nfs/dbraw/zinc/02/09/81/538020981.db2.gz XZSWRPKNCNPMBQ-VIFPVBQESA-N 0 0 208.265 0.615 10 0 BCAERN CC[C@H](C(=O)OC)n1cc(N)ccc1=O ZINC000725249541 538021183 /nfs/dbraw/zinc/02/11/83/538021183.db2.gz XNLOEPNXCFDCGR-MRVPVSSYSA-N 0 0 210.233 0.555 10 0 BCAERN CC(C)(F)Cn1cc(N)c(C(N)=O)n1 ZINC000725249913 538023119 /nfs/dbraw/zinc/02/31/19/538023119.db2.gz MIQJIAPKADKOMG-UHFFFAOYSA-N 0 0 200.217 0.312 10 0 BCAERN Cc1cccnc1CCn1ncc(N)n1 ZINC000725250245 538024187 /nfs/dbraw/zinc/02/41/87/538024187.db2.gz DCOSTAPXZNOYMP-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN CCC(CC)NC(=O)Cn1ncc(N)n1 ZINC000725250249 538024216 /nfs/dbraw/zinc/02/42/16/538024216.db2.gz DFODTTGBDWXORR-UHFFFAOYSA-N 0 0 211.269 0.165 10 0 BCAERN Cc1cnoc1C(=O)NC[C@H]1CCCO1 ZINC000082302692 179750820 /nfs/dbraw/zinc/75/08/20/179750820.db2.gz JILSXXDVUYSPMB-MRVPVSSYSA-N 0 0 210.233 0.892 10 0 BCAERN CCn1cc(N)c(=O)n(C2CCC2)c1=O ZINC000725250065 538024737 /nfs/dbraw/zinc/02/47/37/538024737.db2.gz WPGMAZUAGIVFCB-UHFFFAOYSA-N 0 0 209.249 0.337 10 0 BCAERN C[C@@H](Cn1cc(N)c(=O)[nH]c1=O)C1CC1 ZINC000725250141 538025138 /nfs/dbraw/zinc/02/51/38/538025138.db2.gz ZXPRYSAJZQEIHQ-LURJTMIESA-N 0 0 209.249 0.577 10 0 BCAERN COc1cc(N)cnc1NC(=O)[C@H]1CCOC1 ZINC000616572363 349065959 /nfs/dbraw/zinc/06/59/59/349065959.db2.gz LSLYCLIZUDHKCP-ZETCQYMHSA-N 0 0 237.259 0.647 10 0 BCAERN CC[C@@H]([NH2+]CCC1(C)OCCO1)C(=O)[O-] ZINC000616576989 349109586 /nfs/dbraw/zinc/10/95/86/349109586.db2.gz GPHQTBYEMCMYAS-MRVPVSSYSA-N 0 0 217.265 0.592 10 0 BCAERN CC[C@H]([NH2+]CCC1(C)OCCO1)C(=O)[O-] ZINC000616576991 349109588 /nfs/dbraw/zinc/10/95/88/349109588.db2.gz GPHQTBYEMCMYAS-QMMMGPOBSA-N 0 0 217.265 0.592 10 0 BCAERN C[N@@H+]1CCC[C@H](n2cccc(C(=O)[O-])c2=O)C1 ZINC000616577303 349113066 /nfs/dbraw/zinc/11/30/66/349113066.db2.gz SZVXPXDYPVNTLE-VIFPVBQESA-N 0 0 236.271 0.813 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ncnc2n[nH]cc21 ZINC000308949139 349179778 /nfs/dbraw/zinc/17/97/78/349179778.db2.gz UEOFABIBMWJYTN-CAHLUQPWSA-N 0 0 205.221 0.146 10 0 BCAERN Cc1cnn(CCNCc2ccon2)c1 ZINC000308947816 349179802 /nfs/dbraw/zinc/17/98/02/349179802.db2.gz VLHFLENGSDQWCL-UHFFFAOYSA-N 0 0 206.249 0.969 10 0 BCAERN Cc1csc(CN[C@H]2CC(=O)N(C)C2=O)n1 ZINC000103406168 179779707 /nfs/dbraw/zinc/77/97/07/179779707.db2.gz KBKQTXCURXLXOR-ZETCQYMHSA-N 0 0 239.300 0.298 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCC[C@H](O)C2)c1 ZINC000725252308 538033228 /nfs/dbraw/zinc/03/32/28/538033228.db2.gz QOTKAVLYOOMAKH-BDAKNGLRSA-N 0 0 244.316 0.763 10 0 BCAERN CC[C@@H](C)[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725251433 538029520 /nfs/dbraw/zinc/02/95/20/538029520.db2.gz IDANZECXOCGSSJ-PSASIEDQSA-N 0 0 246.332 0.694 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1ncc(N)n1 ZINC000725250980 538029551 /nfs/dbraw/zinc/02/95/51/538029551.db2.gz VLZXRHAUYDPRTM-ZETCQYMHSA-N 0 0 211.269 0.021 10 0 BCAERN Cn1nc(Cn2ncc(N)n2)cc1Cl ZINC000725251155 538029992 /nfs/dbraw/zinc/02/99/92/538029992.db2.gz XVNTVERXUSPSMI-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN C[C@@H](O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251392 538030069 /nfs/dbraw/zinc/03/00/69/538030069.db2.gz GHZTXLWGKYCXLI-NKWVEPMBSA-N 0 0 218.278 0.228 10 0 BCAERN Cc1ccc(CCn2ncc(N)n2)nc1 ZINC000725251066 538030265 /nfs/dbraw/zinc/03/02/65/538030265.db2.gz WORLSTHNBDWBGY-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN C[C@]1(O)CCC[C@@H]1n1cc(S(C)(=O)=O)cn1 ZINC000725252995 538034617 /nfs/dbraw/zinc/03/46/17/538034617.db2.gz ZTSCZGFFONMEDX-UWVGGRQHSA-N 0 0 244.316 0.763 10 0 BCAERN NS(=O)(=O)c1ccc(CO)c(Cl)c1 ZINC000059702456 349235365 /nfs/dbraw/zinc/23/53/65/349235365.db2.gz DCZACMMAJAACEM-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN CCN(CC)c1nc2nc[nH]c2c(N)n1 ZINC000218330134 538039245 /nfs/dbraw/zinc/03/92/45/538039245.db2.gz DKCQTGRLZTUGMM-UHFFFAOYSA-N 0 0 206.253 0.781 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1C[C@H](C)CC[NH2+]1)C(=O)[O-] ZINC000161209656 349398259 /nfs/dbraw/zinc/39/82/59/349398259.db2.gz XRVOMWNZSKIPMB-UTLUCORTSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000300900450 349424383 /nfs/dbraw/zinc/42/43/83/349424383.db2.gz PZWDBIPDOOSIPI-UWVGGRQHSA-N 0 0 215.293 0.942 10 0 BCAERN NC(=O)c1ccncc1I ZINC000128680954 350024731 /nfs/dbraw/zinc/02/47/31/350024731.db2.gz LYZBLFNKXHMRSO-UHFFFAOYSA-N 0 0 248.023 0.785 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)N[C@@H]1COC[C@@H]1O ZINC000636868809 350030557 /nfs/dbraw/zinc/03/05/57/350030557.db2.gz GUQKLDDPGQSZQO-RGOKHQFPSA-N 0 0 228.292 0.234 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000055280577 350074610 /nfs/dbraw/zinc/07/46/10/350074610.db2.gz HJGKWUUIGOVNIJ-DJLDLDEBSA-N 0 0 201.266 0.705 10 0 BCAERN Cc1nc(CN[C@H]2CCS(=O)(=O)C2)cs1 ZINC000020253267 179975250 /nfs/dbraw/zinc/97/52/50/179975250.db2.gz UJJCDISDKXCJRV-QMMMGPOBSA-N 0 0 246.357 0.728 10 0 BCAERN CN(Cc1cc[nH]n1)C[C@@H]1CN(C)CCO1 ZINC000603933945 350055353 /nfs/dbraw/zinc/05/53/53/350055353.db2.gz VRPLQWDURCNQML-NSHDSACASA-N 0 0 224.308 0.172 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCC[C@H](C(F)(F)F)O1 ZINC000725254676 538048496 /nfs/dbraw/zinc/04/84/96/538048496.db2.gz PDGACUDWUZABRF-NTSWFWBYSA-N 0 0 247.238 0.775 10 0 BCAERN Cc1nc(=O)n(CC[NH3+])c(C)c1Br ZINC000128711713 350065288 /nfs/dbraw/zinc/06/52/88/350065288.db2.gz OQJLYLUPOQREEK-UHFFFAOYSA-N 0 0 246.108 0.581 10 0 BCAERN Cc1nc(N2CCCC2)n2c(=O)[nH]nc2c1C ZINC000057330332 180000628 /nfs/dbraw/zinc/00/06/28/180000628.db2.gz DAEKELRTAPMBDU-UHFFFAOYSA-N 0 0 233.275 0.635 10 0 BCAERN Cc1nc(NCC2CC2)n2c(=O)[nH]nc2c1C ZINC000057346370 180017290 /nfs/dbraw/zinc/01/72/90/180017290.db2.gz URBYCIFVMTZOAZ-UHFFFAOYSA-N 0 0 233.275 0.856 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(F)ccc1OC ZINC000057517589 350128664 /nfs/dbraw/zinc/12/86/64/350128664.db2.gz ZUJCFKXHSRLPHD-VIFPVBQESA-N 0 0 227.235 0.877 10 0 BCAERN COC(=O)c1cccc2c1C[C@@H](C(=O)[O-])[NH2+]C2 ZINC000725255501 538051884 /nfs/dbraw/zinc/05/18/84/538051884.db2.gz CSAAPFYTTMNBDP-JTQLQIEISA-N 0 0 235.239 0.572 10 0 BCAERN COC(=O)c1ccc2c(c1)C[NH2+][C@H](C(=O)[O-])C2 ZINC000725255519 538051978 /nfs/dbraw/zinc/05/19/78/538051978.db2.gz DBPQVQWDSSYTKJ-JTQLQIEISA-N 0 0 235.239 0.572 10 0 BCAERN Cc1nc([C@H](C)NCc2nnnn2C)cs1 ZINC000309765652 180050249 /nfs/dbraw/zinc/05/02/49/180050249.db2.gz JMKMETSSXRXUPT-LURJTMIESA-N 0 0 238.320 0.826 10 0 BCAERN Cc1nc([C@H](C)N[C@@H]2CCNC2=O)cs1 ZINC000336475190 180050515 /nfs/dbraw/zinc/05/05/15/180050515.db2.gz PAGSZZVGYQXSSY-POYBYMJQSA-N 0 0 225.317 0.991 10 0 BCAERN Cc1nc2c(nc(N3CCCC3)[nH]c2=O)[nH]1 ZINC000072417120 180060720 /nfs/dbraw/zinc/06/07/20/180060720.db2.gz OSFKHEVXPQHQEH-UHFFFAOYSA-N 0 0 219.248 0.555 10 0 BCAERN C[C@H](O)[C@H]1CCN(S(=O)(=O)C(F)F)C1 ZINC000159423726 350135699 /nfs/dbraw/zinc/13/56/99/350135699.db2.gz IPABARIEOXFUHH-WDSKDSINSA-N 0 0 229.248 0.242 10 0 BCAERN Cc1nc2c(cnn2-c2ccncc2)c(=O)[nH]1 ZINC000035779535 180070932 /nfs/dbraw/zinc/07/09/32/180070932.db2.gz UBXOBOHELLTESO-UHFFFAOYSA-N 0 0 227.227 0.812 10 0 BCAERN CCN1C2(CCC2)C(=O)CS1(=O)=O ZINC000725256304 538057089 /nfs/dbraw/zinc/05/70/89/538057089.db2.gz CCHBGNOAOVZAOD-UHFFFAOYSA-N 0 0 203.263 0.144 10 0 BCAERN CCN1C2(CCCC2)C(=O)CS1(=O)=O ZINC000725256485 538058140 /nfs/dbraw/zinc/05/81/40/538058140.db2.gz PVLRYSPHJIPSRB-UHFFFAOYSA-N 0 0 217.290 0.534 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CCN1C(=O)CCC1=O ZINC000133195583 191038858 /nfs/dbraw/zinc/03/88/58/191038858.db2.gz GELDZXOEQNYRFU-AOOOYVTPSA-N 0 0 240.303 0.245 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCN1C(=O)CCC1=O ZINC000133195771 191039146 /nfs/dbraw/zinc/03/91/46/191039146.db2.gz GELDZXOEQNYRFU-UWVGGRQHSA-N 0 0 240.303 0.245 10 0 BCAERN Cc1nc2nc(N(C)C)nc(N)c2nc1C ZINC000001614511 180113941 /nfs/dbraw/zinc/11/39/41/180113941.db2.gz DUFAHKDPSHICGW-UHFFFAOYSA-N 0 0 218.264 0.685 10 0 BCAERN Cc1[nH+]cc(C(=O)[O-])n1CCN1CCOCC1 ZINC000077602807 180135493 /nfs/dbraw/zinc/13/54/93/180135493.db2.gz KVCKGTOLEVTSMX-UHFFFAOYSA-N 0 0 239.275 0.222 10 0 BCAERN CCc1cc2[nH]c(=O)cc(-c3ccnn3C)n2n1 ZINC000725257153 538062909 /nfs/dbraw/zinc/06/29/09/538062909.db2.gz HLUZRTPWRIPPDP-UHFFFAOYSA-N 0 0 243.270 0.986 10 0 BCAERN CC(=O)OC(C(=O)OC(C)(C)C)=C(C)O ZINC000100226135 191062373 /nfs/dbraw/zinc/06/23/73/191062373.db2.gz XKGQJGHVXIGEJR-QMMMGPOBSA-N 0 0 216.233 0.849 10 0 BCAERN Cc1ncc(N)cc1C(=O)N[C@H](C)CO ZINC000038095126 180163380 /nfs/dbraw/zinc/16/33/80/180163380.db2.gz BRFRQMRQVBRVNP-ZCFIWIBFSA-N 0 0 209.249 0.083 10 0 BCAERN Cc1ncc(N)cc1C(=O)NCCCO ZINC000038095063 180163829 /nfs/dbraw/zinc/16/38/29/180163829.db2.gz IQSQGKMNBSARDP-UHFFFAOYSA-N 0 0 209.249 0.084 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC1CCOCC1 ZINC000038095244 180163903 /nfs/dbraw/zinc/16/39/03/180163903.db2.gz IWTCQAGZCFWZNT-UHFFFAOYSA-N 0 0 235.287 0.881 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCC[C@H](CO)C1 ZINC000038095240 180164151 /nfs/dbraw/zinc/16/41/51/180164151.db2.gz HPXZQOJEOZGGOE-JTQLQIEISA-N 0 0 249.314 0.817 10 0 BCAERN Cc1ncc(N)cc1C(=O)NC[C@H]1CCCO1 ZINC000038094823 180164211 /nfs/dbraw/zinc/16/42/11/180164211.db2.gz YRRKGWAOTJVSEP-SNVBAGLBSA-N 0 0 235.287 0.881 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCO[C@H](C)C1 ZINC000038094809 180164318 /nfs/dbraw/zinc/16/43/18/180164318.db2.gz NTEUKRCOBDOULQ-MRVPVSSYSA-N 0 0 235.287 0.833 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCOC[C@H]1C ZINC000038095154 180164692 /nfs/dbraw/zinc/16/46/92/180164692.db2.gz FOQYRGOFSBVRBC-MRVPVSSYSA-N 0 0 235.287 0.833 10 0 BCAERN Cc1ncc(CNC(=O)c2nc(N)n[nH]2)s1 ZINC000055169382 180149899 /nfs/dbraw/zinc/14/98/99/180149899.db2.gz ZQMPSWKTLYZXEX-UHFFFAOYSA-N 0 0 238.276 0.082 10 0 BCAERN Cc1ncc(CNC(=O)c2nonc2N)s1 ZINC000054432281 180150478 /nfs/dbraw/zinc/15/04/78/180150478.db2.gz RANDBEIQXILCTD-UHFFFAOYSA-N 0 0 239.260 0.347 10 0 BCAERN Cc1nccc(CN[C@H]2CCS(=O)(=O)C2)n1 ZINC000038037824 180192663 /nfs/dbraw/zinc/19/26/63/180192663.db2.gz CURDECZVJMZRCI-JTQLQIEISA-N 0 0 241.316 0.062 10 0 BCAERN O=Cc1ccnc([C@H]2CCS(=O)(=O)C2)n1 ZINC000150334917 350204901 /nfs/dbraw/zinc/20/49/01/350204901.db2.gz HNEXIWIRQAWNCB-ZETCQYMHSA-N 0 0 226.257 0.191 10 0 BCAERN Cc1nccc2[nH]c(=O)c(C(N)=O)cc12 ZINC000027526378 180209129 /nfs/dbraw/zinc/20/91/29/180209129.db2.gz KBAKCTWGDKZEOF-UHFFFAOYSA-N 0 0 203.201 0.330 10 0 BCAERN Cc1ncccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000281684515 180215641 /nfs/dbraw/zinc/21/56/41/180215641.db2.gz DJOPFHHAEVQTJB-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN Cn1cc2c(n1)CN[C@H]2C(=O)OC(C)(C)C ZINC000725259756 538080836 /nfs/dbraw/zinc/08/08/36/538080836.db2.gz IEQCSNASFPRMOW-SECBINFHSA-N 0 0 223.276 0.906 10 0 BCAERN CC(C)[C@H](C)NC(=O)N=S1(=O)CCNCC1 ZINC000725261122 538085682 /nfs/dbraw/zinc/08/56/82/538085682.db2.gz NRFFUTUGNWFGBH-VIFPVBQESA-N 0 0 247.364 0.812 10 0 BCAERN CC(C)([C@H]1CCCOC1)S(N)(=O)=O ZINC000725261415 538086762 /nfs/dbraw/zinc/08/67/62/538086762.db2.gz KEPSCYUECRNWMR-ZETCQYMHSA-N 0 0 207.295 0.480 10 0 BCAERN Cc1nccn1C[C@H]1CCCN1[C@@H]1CCOC1=O ZINC000178295945 180270135 /nfs/dbraw/zinc/27/01/35/180270135.db2.gz NBZHOLKELWYLKS-VXGBXAGGSA-N 0 0 249.314 0.971 10 0 BCAERN Cc1ncn(CC[C@](C)([NH3+])C(=O)[O-])c1C ZINC000051928121 180287520 /nfs/dbraw/zinc/28/75/20/180287520.db2.gz BYUWIKRPESQTDT-JTQLQIEISA-N 0 0 211.265 0.692 10 0 BCAERN CON(C)S(=O)(=O)c1ccnc(Cl)c1 ZINC000038106027 350306498 /nfs/dbraw/zinc/30/64/98/350306498.db2.gz SAHDUNHQQYVZCS-UHFFFAOYSA-N 0 0 236.680 0.917 10 0 BCAERN CCOC(=O)[C@@H]1CCNC[C@H](F)C1=O ZINC000725261885 538088075 /nfs/dbraw/zinc/08/80/75/538088075.db2.gz LYGLTQCGKGAMKG-RQJHMYQMSA-N 0 0 203.213 0.066 10 0 BCAERN CS(=O)(=O)Cc1cc(N)nc(F)c1 ZINC000224369059 350319577 /nfs/dbraw/zinc/31/95/77/350319577.db2.gz ZDXCMGSYTVHDBY-UHFFFAOYSA-N 0 0 204.226 0.348 10 0 BCAERN Cc1ncn(CCn2cc(N)ccc2=O)c1C ZINC000051925963 180287474 /nfs/dbraw/zinc/28/74/74/180287474.db2.gz ZZOJUTKIAUVTAD-UHFFFAOYSA-N 0 0 232.287 0.944 10 0 BCAERN COCCOCC(=O)N[C@H]1CCCC[C@H]1CO ZINC000225655543 350369265 /nfs/dbraw/zinc/36/92/65/350369265.db2.gz VVTVOIPJROXTQS-QWRGUYRKSA-N 0 0 245.319 0.317 10 0 BCAERN Cc1ncsc1CCN1CCO[C@H](CO)C1 ZINC000086831562 180309362 /nfs/dbraw/zinc/30/93/62/180309362.db2.gz QPDDDCWENIAMLQ-JTQLQIEISA-N 0 0 242.344 0.687 10 0 BCAERN CCCCN(CCO)c1cc(=O)n(C)c(=O)[nH]1 ZINC000725265299 538091587 /nfs/dbraw/zinc/09/15/87/538091587.db2.gz YTOAWGLYQMKZSN-UHFFFAOYSA-N 0 0 241.291 0.085 10 0 BCAERN Cc1nn(-c2nccn(C)c2=O)c(C)c1N ZINC000061752503 180332650 /nfs/dbraw/zinc/33/26/50/180332650.db2.gz YJLPVYOLECIPIR-UHFFFAOYSA-N 0 0 219.248 0.165 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)NCc1nc[nH]n1 ZINC000037920953 180336812 /nfs/dbraw/zinc/33/68/12/180336812.db2.gz IYHMIMUJKQEWRV-UHFFFAOYSA-N 0 0 248.290 0.014 10 0 BCAERN CCCCS(=O)(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000074863226 490506664 /nfs/dbraw/zinc/50/66/64/490506664.db2.gz IKVPVRYWCMEDLT-VIFPVBQESA-N 0 0 248.348 0.184 10 0 BCAERN Cc1nn(C)c(C)c1[C@H]1CCCN1CC(N)=O ZINC000105894939 180349195 /nfs/dbraw/zinc/34/91/95/180349195.db2.gz SLNDYFMRSJFLCR-SNVBAGLBSA-N 0 0 236.319 0.659 10 0 BCAERN Cc1nn(C)c(C)c1[C@H](C(=O)[O-])[NH+](C)C ZINC000021948899 180349577 /nfs/dbraw/zinc/34/95/77/180349577.db2.gz RJKBXGWYYBOZES-SECBINFHSA-N 0 0 211.265 0.724 10 0 BCAERN Cc1nn(C)c(N2CCC[C@H](CO)C2)c1N ZINC000036227020 180355345 /nfs/dbraw/zinc/35/53/45/180355345.db2.gz BTYHLYAYZGPTQO-VIFPVBQESA-N 0 0 224.308 0.519 10 0 BCAERN Cc1nn(C)c(N2CCOC[C@@H]2C)c1N ZINC000036749424 180356902 /nfs/dbraw/zinc/35/69/02/180356902.db2.gz PDIGUZGBHJNYOX-ZETCQYMHSA-N 0 0 210.281 0.536 10 0 BCAERN Cc1nn(C)c(NC[C@H]2CCCO2)c1N ZINC000036749094 180358231 /nfs/dbraw/zinc/35/82/31/180358231.db2.gz SFHMLPBMORTQAX-MRVPVSSYSA-N 0 0 210.281 0.902 10 0 BCAERN Cc1nn(C)c(NCc2cnn(C)c2)c1N ZINC000041054666 180359115 /nfs/dbraw/zinc/35/91/15/180359115.db2.gz PZCMEUJNMCVCNH-UHFFFAOYSA-N 0 0 220.280 0.656 10 0 BCAERN Cc1nn(C)c(OC2CCOCC2)c1N ZINC000040887192 180359851 /nfs/dbraw/zinc/35/98/51/180359851.db2.gz GXWUAHRZAZOWLC-UHFFFAOYSA-N 0 0 211.265 0.869 10 0 BCAERN Cc1nn(C)c(C)c1CNCc1nc[nH]n1 ZINC000037919542 180339680 /nfs/dbraw/zinc/33/96/80/180339680.db2.gz UCHBLIPYAPJCKV-UHFFFAOYSA-N 0 0 220.280 0.445 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cccc(N)c2)C1 ZINC000616592212 350444127 /nfs/dbraw/zinc/44/41/27/350444127.db2.gz CHPCVWYWNRLPDY-JTQLQIEISA-N 0 0 235.287 0.763 10 0 BCAERN Cc1nn(C)cc1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000231564378 180369467 /nfs/dbraw/zinc/36/94/67/180369467.db2.gz ROOBOHKWFNKJEK-GXSJLCMTSA-N 0 0 237.303 0.619 10 0 BCAERN NC(=[NH2+])NCCCCCCCC(=O)[O-] ZINC000034427957 350467544 /nfs/dbraw/zinc/46/75/44/350467544.db2.gz FPYQJFXRONSSLJ-UHFFFAOYSA-N 0 0 201.270 0.685 10 0 BCAERN Cc1nn(CC(=O)N[C@@H](C)C2CC2)c(C)c1N ZINC000035732583 180384725 /nfs/dbraw/zinc/38/47/25/180384725.db2.gz KSIAIZRBIRKJQA-ZETCQYMHSA-N 0 0 236.319 0.997 10 0 BCAERN COCCOc1ccc2c(c1)nc[nH]c2=O ZINC000034453066 350469240 /nfs/dbraw/zinc/46/92/40/350469240.db2.gz OLSHOJQWBHGLMS-UHFFFAOYSA-N 0 0 220.228 0.948 10 0 BCAERN Cc1n[nH]cc1C(=O)N1CC[C@H](CCO)C1 ZINC000162946967 350482016 /nfs/dbraw/zinc/48/20/16/350482016.db2.gz ARFHBWSSUGLYLA-SECBINFHSA-N 0 0 223.276 0.563 10 0 BCAERN C[C@]1(C(=O)N2CC[C@H](CCO)C2)CCCO1 ZINC000162948350 350482455 /nfs/dbraw/zinc/48/24/55/350482455.db2.gz OLVLEMLEEYONKC-ZYHUDNBSSA-N 0 0 227.304 0.786 10 0 BCAERN COC[C@H](C)CC(=O)N1CC[C@@H](CCO)C1 ZINC000162960919 350485866 /nfs/dbraw/zinc/48/58/66/350485866.db2.gz XRHCAMJAXGILHH-MNOVXSKESA-N 0 0 229.320 0.890 10 0 BCAERN COC[C@@H](C)CC(=O)N1CC[C@H](CCO)C1 ZINC000162960577 350485878 /nfs/dbraw/zinc/48/58/78/350485878.db2.gz XRHCAMJAXGILHH-WDEREUQCSA-N 0 0 229.320 0.890 10 0 BCAERN Cc1nnc(-n2nnc(CO)c2C)s1 ZINC000062426333 180395531 /nfs/dbraw/zinc/39/55/31/180395531.db2.gz UAPZFPKZCIMQIM-UHFFFAOYSA-N 0 0 211.250 0.228 10 0 BCAERN Cc1nnc(-c2nc(N)n[nH]2)n1C(C)C ZINC000055170020 180396387 /nfs/dbraw/zinc/39/63/87/180396387.db2.gz MVHIUAWLCRCFJB-UHFFFAOYSA-N 0 0 207.241 0.535 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000227481085 350497888 /nfs/dbraw/zinc/49/78/88/350497888.db2.gz TUGNMEZPOCBNKI-RYPBNFRJSA-N 0 0 201.266 0.408 10 0 BCAERN Cc1nn(CC[NH+](C)C)c(C)c1C(=O)[O-] ZINC000036778108 180387322 /nfs/dbraw/zinc/38/73/22/180387322.db2.gz BHFNRFXNFCPAAZ-UHFFFAOYSA-N 0 0 211.265 0.760 10 0 BCAERN CC[C@@H]1NCC[C@H](C)S(=O)(=O)[C@@H]1C ZINC000227579098 350501225 /nfs/dbraw/zinc/50/12/25/350501225.db2.gz BYXUFMSWCSUKEN-YIZRAAEISA-N 0 0 205.323 0.950 10 0 BCAERN Cc1nn(CC[C@H]([NH3+])C(=O)[O-])c(C)c1Cl ZINC000062538075 180388954 /nfs/dbraw/zinc/38/89/54/180388954.db2.gz GFWBMTWSTASZJY-ZETCQYMHSA-N 0 0 231.683 0.955 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2ccnc(F)c2)C1 ZINC000227639920 350504553 /nfs/dbraw/zinc/50/45/53/350504553.db2.gz KLLWTIJJUWAUSB-MRVPVSSYSA-N 0 0 230.264 0.820 10 0 BCAERN CN1CCN(C)[C@@H](Cc2nsc(Cl)n2)C1 ZINC000228111228 350528982 /nfs/dbraw/zinc/52/89/82/350528982.db2.gz LCSCDFHROPZQTO-ZETCQYMHSA-N 0 0 246.767 0.980 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H](C)S1 ZINC000228221193 350533749 /nfs/dbraw/zinc/53/37/49/350533749.db2.gz RXDPQLTURJRHCZ-YIZRAAEISA-N 0 0 242.344 0.475 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1S(=O)(=O)N1CCCC1 ZINC000384797641 350535969 /nfs/dbraw/zinc/53/59/69/350535969.db2.gz XBYZSQMEEONIAF-UWVGGRQHSA-N 0 0 248.348 0.172 10 0 BCAERN CCc1nccn1[C@H](C)[C@@H](N)C(=O)OC ZINC000710776764 538095921 /nfs/dbraw/zinc/09/59/21/538095921.db2.gz YNBLAKSDWSXXSB-VXNVDRBHSA-N 0 0 211.265 0.507 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H](C)n1cccn1 ZINC000725266610 538096011 /nfs/dbraw/zinc/09/60/11/538096011.db2.gz UXEHWRGTRLNCEL-ZETCQYMHSA-N 0 0 235.247 0.787 10 0 BCAERN OCCN1CCOCC[C@H]1c1cccnn1 ZINC000616597500 350651790 /nfs/dbraw/zinc/65/17/90/350651790.db2.gz JAIXRLHHULWJMJ-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN Cc1noc(CNc2ncccc2C(N)=O)n1 ZINC000038035162 180489841 /nfs/dbraw/zinc/48/98/41/180489841.db2.gz JZXLHXAQOHFQJM-UHFFFAOYSA-N 0 0 233.231 0.484 10 0 BCAERN C[C@H]1CCC[C@H]1NC(=O)[C@H]1COCCN1 ZINC000309509104 350685233 /nfs/dbraw/zinc/68/52/33/350685233.db2.gz OMGZFASLDCWDOK-IVZWLZJFSA-N 0 0 212.293 0.280 10 0 BCAERN Cc1noc(CNC(=O)c2cc(N)c[nH]2)n1 ZINC000040335931 180488225 /nfs/dbraw/zinc/48/82/25/180488225.db2.gz ZRJZRUKRYQQNBC-UHFFFAOYSA-N 0 0 221.220 0.218 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cncnc1 ZINC000616599008 350700391 /nfs/dbraw/zinc/70/03/91/350700391.db2.gz GYLOTQNXVVTRBN-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](CO)C2CCC2)CCOC1 ZINC000617311399 350721285 /nfs/dbraw/zinc/72/12/85/350721285.db2.gz CAHTTXBCEFPGND-CMPLNLGQSA-N 0 0 243.303 0.069 10 0 BCAERN NC(=O)c1cc(NCC(F)F)ncc1N ZINC000236284973 350732628 /nfs/dbraw/zinc/73/26/28/350732628.db2.gz SQXLMVACHXMKKY-UHFFFAOYSA-N 0 0 216.191 0.440 10 0 BCAERN Nc1nc(NCCCO)c(F)cc1F ZINC000236347923 350734783 /nfs/dbraw/zinc/73/47/83/350734783.db2.gz LSJYLWJMWKZFBX-UHFFFAOYSA-N 0 0 203.192 0.736 10 0 BCAERN Nc1cc(N2CCC[C@@H](CO)C2)sn1 ZINC000236346452 350735150 /nfs/dbraw/zinc/73/51/50/350735150.db2.gz BXLMRKFCHZCUIB-SSDOTTSWSA-N 0 0 213.306 0.934 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)c1cnn(C)n1 ZINC000306673981 350820589 /nfs/dbraw/zinc/82/05/89/350820589.db2.gz PADOUKSOXKQYQG-APPZFPTMSA-N 0 0 209.249 0.813 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@@H](F)C1 ZINC000563329493 350821446 /nfs/dbraw/zinc/82/14/46/350821446.db2.gz IHCFZFFCCIMRPN-HTQZYQBOSA-N 0 0 214.240 0.083 10 0 BCAERN O=S1(=O)CC[C@@H](NOC2CCCC2)C1 ZINC000136941548 350784834 /nfs/dbraw/zinc/78/48/34/350784834.db2.gz RYSDMKLYLNILAM-MRVPVSSYSA-N 0 0 219.306 0.637 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1ccno1 ZINC000616606497 350798329 /nfs/dbraw/zinc/79/83/29/350798329.db2.gz FCXCDZBLKPSYPD-ZCFIWIBFSA-N 0 0 217.250 0.015 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1cnco1 ZINC000616609772 350803458 /nfs/dbraw/zinc/80/34/58/350803458.db2.gz IOOZDEIOPZPCLZ-LURJTMIESA-N 0 0 217.250 0.015 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cn[nH]c2)C1 ZINC000616611475 350809296 /nfs/dbraw/zinc/80/92/96/350809296.db2.gz FELMIWZIZMZEJF-SSDOTTSWSA-N 0 0 215.278 0.159 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000306677284 350831071 /nfs/dbraw/zinc/83/10/71/350831071.db2.gz YKDSRUPGZNCXGN-CIUDSAMLSA-N 0 0 201.266 0.551 10 0 BCAERN Nc1ncnc(N2CC(O)C2)c1Br ZINC000306680661 350834437 /nfs/dbraw/zinc/83/44/37/350834437.db2.gz LPCAYHKKPKPLDB-UHFFFAOYSA-N 0 0 245.080 0.002 10 0 BCAERN O=S1(=O)CC[C@@H]([C@@H](O)c2cscn2)C1 ZINC000306682650 350838799 /nfs/dbraw/zinc/83/87/99/350838799.db2.gz SABIBAQIYHVFIL-HTRCEHHLSA-N 0 0 233.314 0.611 10 0 BCAERN C[C@H]1CN(CCn2ccccc2=O)C[C@H](C)O1 ZINC000382469016 350839285 /nfs/dbraw/zinc/83/92/85/350839285.db2.gz BLMAUZSTYMWZJT-RYUDHWBXSA-N 0 0 236.315 0.958 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccncn1 ZINC000616615118 350845686 /nfs/dbraw/zinc/84/56/86/350845686.db2.gz GPPFNDXGZDVRRQ-SECBINFHSA-N 0 0 242.304 0.207 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@@H]1CCSC1 ZINC000228612658 350846637 /nfs/dbraw/zinc/84/66/37/350846637.db2.gz UGGGKINMGKUNOD-YFKPBYRVSA-N 0 0 217.319 0.613 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ncco1 ZINC000616615642 350848729 /nfs/dbraw/zinc/84/87/29/350848729.db2.gz DTNZDADCEAWNNR-ZETCQYMHSA-N 0 0 231.277 0.405 10 0 BCAERN Cc1nnc(N(C)C(=O)N(C)C)s1 ZINC000306700545 350848801 /nfs/dbraw/zinc/84/88/01/350848801.db2.gz FQMJNDQOWRDOQV-UHFFFAOYSA-N 0 0 200.267 0.964 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1OC(F)(F)F ZINC000616616068 350853159 /nfs/dbraw/zinc/85/31/59/350853159.db2.gz NPDGISKXOKPFPC-RXMQYKEDSA-N 0 0 248.226 0.538 10 0 BCAERN OC[C@@H]1C[C@@H]1Nc1nnc(C(F)F)o1 ZINC000306732098 350901859 /nfs/dbraw/zinc/90/18/59/350901859.db2.gz GWHXWPCJSYMHHV-IMJSIDKUSA-N 0 0 205.164 0.800 10 0 BCAERN COc1nc(C(=O)c2cn(C)nn2)cs1 ZINC000306735667 350905411 /nfs/dbraw/zinc/90/54/11/350905411.db2.gz WJWIKJLHRPTEPL-UHFFFAOYSA-N 0 0 224.245 0.511 10 0 BCAERN C[C@H](CS(C)(=O)=O)N1CCC(=O)[C@H](C)C1 ZINC000251873070 350905539 /nfs/dbraw/zinc/90/55/39/350905539.db2.gz UEOPOBGXSGUNPI-RKDXNWHRSA-N 0 0 233.333 0.330 10 0 BCAERN O=C1CN[C@]2(CCC[C@@H](C(F)F)C2)N1 ZINC000306736268 350907485 /nfs/dbraw/zinc/90/74/85/350907485.db2.gz XHIYZFHHVOJYOY-HZGVNTEJSA-N 0 0 204.220 0.857 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cnco2)C1 ZINC000616618390 350908298 /nfs/dbraw/zinc/90/82/98/350908298.db2.gz XBXTVMSZLRZDDA-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN COc1cc(Cl)nc(N[S@@](C)=O)n1 ZINC000306739898 350911858 /nfs/dbraw/zinc/91/18/58/350911858.db2.gz BHDZCIRQPHFUGD-CYBMUJFWSA-N 0 0 221.669 0.844 10 0 BCAERN CS(=O)(=O)N1CCC(c2ccno2)CC1 ZINC000616619658 350927328 /nfs/dbraw/zinc/92/73/28/350927328.db2.gz IQNQSKLDLDIJMK-UHFFFAOYSA-N 0 0 230.289 0.814 10 0 BCAERN C[C@@H]1NCN([C@@H]2CSC2(C)C)C1=O ZINC000306741961 350931647 /nfs/dbraw/zinc/93/16/47/350931647.db2.gz FFJXKSAAKUJXHL-NKWVEPMBSA-N 0 0 200.307 0.658 10 0 BCAERN CS(=O)(=O)N1CCC(OC(F)(F)F)CC1 ZINC000616620137 350933622 /nfs/dbraw/zinc/93/36/22/350933622.db2.gz NGADSLVSTWWXAF-UHFFFAOYSA-N 0 0 247.238 0.947 10 0 BCAERN Cc1ccc(N(C)S(N)(=O)=O)nc1 ZINC000306714371 350876871 /nfs/dbraw/zinc/87/68/71/350876871.db2.gz WQWGIWJNJGPWKS-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN COc1ccc([C@H](N)c2cn[nH]n2)s1 ZINC000306714394 350877561 /nfs/dbraw/zinc/87/75/61/350877561.db2.gz WVNRKHWHRRVSLF-MRVPVSSYSA-N 0 0 210.262 0.923 10 0 BCAERN Cc1coc(NC[C@@H](C)S(C)(=O)=O)n1 ZINC000306717865 350878377 /nfs/dbraw/zinc/87/83/77/350878377.db2.gz ICACIMRIOWMQRH-SSDOTTSWSA-N 0 0 218.278 0.828 10 0 BCAERN CCCNC(=O)N[C@H]1CCCC[C@H]1O ZINC000052003031 350879816 /nfs/dbraw/zinc/87/98/16/350879816.db2.gz HAUZXDNUGHGCHP-DTWKUNHWSA-N 0 0 200.282 0.999 10 0 BCAERN O=C1C[C@H](O)CN1[C@@H]1CCC(F)(F)C1 ZINC000306719922 350880409 /nfs/dbraw/zinc/88/04/09/350880409.db2.gz YTWCPWXZLUALBJ-RQJHMYQMSA-N 0 0 205.204 0.767 10 0 BCAERN O[C@@H]1CCOC[C@@H]1OC[C@H]1CCCO1 ZINC000250993781 350888729 /nfs/dbraw/zinc/88/87/29/350888729.db2.gz CSUPPVHKBJSBEL-BBBLOLIVSA-N 0 0 202.250 0.332 10 0 BCAERN C[C@@H](C(=O)[O-])[C@@H](C)[N@@H+]1CCN[C@H](C)C1 ZINC000159560889 350893812 /nfs/dbraw/zinc/89/38/12/350893812.db2.gz OFJIKUCYMPQKKN-IWSPIJDZSA-N 0 0 200.282 0.389 10 0 BCAERN Cc1csc(C2CC(=O)NC(=O)C2)n1 ZINC000159650658 350960347 /nfs/dbraw/zinc/96/03/47/350960347.db2.gz QPWQZAWFGXGLQO-UHFFFAOYSA-N 0 0 210.258 0.972 10 0 BCAERN Nc1ncc([C@]2(O)CCCOC2)s1 ZINC000159831510 351010371 /nfs/dbraw/zinc/01/03/71/351010371.db2.gz HUSRJFLRFDNMLR-QMMMGPOBSA-N 0 0 200.263 0.723 10 0 BCAERN NS(=O)(=O)c1c(F)ccc(F)c1C=O ZINC000306760929 350984983 /nfs/dbraw/zinc/98/49/83/350984983.db2.gz YRAHJWQEQNGTAF-UHFFFAOYSA-N 0 0 221.184 0.425 10 0 BCAERN Cc1cnn(C)c1C(=O)c1cn(C)cn1 ZINC000306771925 351009613 /nfs/dbraw/zinc/00/96/13/351009613.db2.gz CUDDLJZYJFOBMK-UHFFFAOYSA-N 0 0 204.233 0.693 10 0 BCAERN O=C1CSC(N2CCS(=O)CC2)=N1 ZINC000306766557 351002576 /nfs/dbraw/zinc/00/25/76/351002576.db2.gz WUNFRXWKJYSINT-UHFFFAOYSA-N 0 0 218.303 0.417 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cnoc2)C1 ZINC000616620870 350945211 /nfs/dbraw/zinc/94/52/11/350945211.db2.gz UILZLHJAERMZNL-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN CO[C@@H]1COCC[C@]1(O)C1=COCC1 ZINC000306774639 351016068 /nfs/dbraw/zinc/01/60/68/351016068.db2.gz WASHDOIIKBLQAN-ZJUUUORDSA-N 0 0 200.234 0.457 10 0 BCAERN CO[C@H]1COCC[C@]1(O)C1=COCC1 ZINC000306774637 351016088 /nfs/dbraw/zinc/01/60/88/351016088.db2.gz WASHDOIIKBLQAN-UWVGGRQHSA-N 0 0 200.234 0.457 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCO[C@H](CO)C2)[C@H](C)O1 ZINC000631938709 362996305 /nfs/dbraw/zinc/99/63/05/362996305.db2.gz KIMBBQCJAQEHHD-RCWTZXSCSA-N 0 0 243.303 0.020 10 0 BCAERN CC(CO)(CO)Nc1ccc(Cl)cn1 ZINC000129272743 351022736 /nfs/dbraw/zinc/02/27/36/351022736.db2.gz GKTYNAMNVBRACR-UHFFFAOYSA-N 0 0 216.668 0.890 10 0 BCAERN C[C@]1(O)CCC[C@]1(C)N1C[C@H](O)CO1 ZINC000306784785 351036135 /nfs/dbraw/zinc/03/61/35/351036135.db2.gz IPQZRHOPBPDHMN-GUBZILKMSA-N 0 0 201.266 0.288 10 0 BCAERN Cc1ccc(C(=O)c2cnn(C)n2)cn1 ZINC000306794938 351041725 /nfs/dbraw/zinc/04/17/25/351041725.db2.gz GERDELLCIIRXKC-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[C@H](CN1CCCNC1=O)[S@@](C)=O ZINC000228687037 351044535 /nfs/dbraw/zinc/04/45/35/351044535.db2.gz MDEPBIPLMWKNQM-FUXBKTLASA-N 0 0 204.295 0.169 10 0 BCAERN Cn1cc(N)c(Sc2nccn2C)n1 ZINC000231666355 351052926 /nfs/dbraw/zinc/05/29/26/351052926.db2.gz BDORVMFWGJLLAT-UHFFFAOYSA-N 0 0 209.278 0.887 10 0 BCAERN C[S@](=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000306808771 351062757 /nfs/dbraw/zinc/06/27/57/351062757.db2.gz PZYAQLLZHLSKOT-QSGQRGAGSA-N 0 0 217.212 0.279 10 0 BCAERN COC[C@@H]1C[C@H](OC)CN1Cc1cnnn1C ZINC000344059830 351012201 /nfs/dbraw/zinc/01/22/01/351012201.db2.gz XJMHNEWXWQFSJW-ONGXEEELSA-N 0 0 240.307 0.051 10 0 BCAERN COC(=O)N1CCC[C@@H](C(N)=O)CC1 ZINC000616629928 351101533 /nfs/dbraw/zinc/10/15/33/351101533.db2.gz MGDVFBCZPVJFQP-SSDOTTSWSA-N 0 0 200.238 0.340 10 0 BCAERN NC(=O)N1CCCC[C@H](c2cn[nH]n2)C1 ZINC000616629895 351101633 /nfs/dbraw/zinc/10/16/33/351101633.db2.gz VXWCHQOEYDTJQL-ZETCQYMHSA-N 0 0 209.253 0.453 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2nnc[nH]2)CC1 ZINC000616629959 351101832 /nfs/dbraw/zinc/10/18/32/351101832.db2.gz IQOFDEVWPPGBIB-QMMMGPOBSA-N 0 0 244.320 0.334 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cn[nH]n2)CC1 ZINC000616630354 351102383 /nfs/dbraw/zinc/10/23/83/351102383.db2.gz WPGUFSCJLXOOMV-SSDOTTSWSA-N 0 0 209.253 0.453 10 0 BCAERN NC(=O)N1CCCC[C@@H](n2ccnc2)C1 ZINC000616630741 351103324 /nfs/dbraw/zinc/10/33/24/351103324.db2.gz SUPCMIQMEKYOTR-SECBINFHSA-N 0 0 208.265 0.989 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2cnno2)C1 ZINC000616630745 351103926 /nfs/dbraw/zinc/10/39/26/351103926.db2.gz QOAGIZPPKBBBAV-MRVPVSSYSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2ncc[nH]2)C1 ZINC000616630858 351104224 /nfs/dbraw/zinc/10/42/24/351104224.db2.gz RWUQBCFNVSHBHE-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2cc[nH]n2)C1 ZINC000616631101 351104647 /nfs/dbraw/zinc/10/46/47/351104647.db2.gz QRRFHADQSKKTGT-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ncc[nH]2)CC1 ZINC000616631350 351105191 /nfs/dbraw/zinc/10/51/91/351105191.db2.gz YMLREASJDSZBBI-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](n2cccn2)CC1 ZINC000616627202 351107798 /nfs/dbraw/zinc/10/77/98/351107798.db2.gz GBKAYAUOYNZBMD-SNVBAGLBSA-N 0 0 243.332 0.870 10 0 BCAERN Nc1cccc([C@H]2CCCN2S(N)(=O)=O)c1 ZINC000616631687 351109045 /nfs/dbraw/zinc/10/90/45/351109045.db2.gz DZQDITZIVNICJC-SNVBAGLBSA-N 0 0 241.316 0.609 10 0 BCAERN CCOC(=O)N1CCN[C@@H](C(F)F)C1 ZINC000616633376 351115488 /nfs/dbraw/zinc/11/54/88/351115488.db2.gz SJBDDGJKRWDYQQ-ZCFIWIBFSA-N 0 0 208.208 0.682 10 0 BCAERN CC(C)(C)OC(=O)NCCN1CCN[C@H](F)C1 ZINC000616634031 351116398 /nfs/dbraw/zinc/11/63/98/351116398.db2.gz KTNVHCVUVDBGPR-VIFPVBQESA-N 0 0 247.314 0.712 10 0 BCAERN NC(=O)N1CCN[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000616635264 351119279 /nfs/dbraw/zinc/11/92/79/351119279.db2.gz NYFCRPZCPQJNRK-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN Nc1ccc([C@@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616636227 351124075 /nfs/dbraw/zinc/12/40/75/351124075.db2.gz SEBPMJLDYPXHHX-JTQLQIEISA-N 0 0 221.260 0.893 10 0 BCAERN Cc1cnn(C)c1C(=O)[C@@H]1CSCCN1 ZINC000306810784 351078513 /nfs/dbraw/zinc/07/85/13/351078513.db2.gz VFXYTIRQDOXZAU-QMMMGPOBSA-N 0 0 225.317 0.616 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)c1cn(C)nn1 ZINC000306811244 351078792 /nfs/dbraw/zinc/07/87/92/351078792.db2.gz WLTBBTXLNJWIIQ-APPZFPTMSA-N 0 0 209.249 0.813 10 0 BCAERN CC(C)[S@](=O)N[C@H]1CCCC[C@H]1O ZINC000306812093 351081485 /nfs/dbraw/zinc/08/14/85/351081485.db2.gz YFCSQXVDSZISNK-RWEMILLDSA-N 0 0 205.323 0.952 10 0 BCAERN CC[C@H](O)CNc1cc(=O)c(Cl)nn1C ZINC000306814260 351084083 /nfs/dbraw/zinc/08/40/83/351084083.db2.gz CNARVVSCTDDCAI-LURJTMIESA-N 0 0 231.683 0.617 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cnco2)C1 ZINC000616621855 351084814 /nfs/dbraw/zinc/08/48/14/351084814.db2.gz XBXTVMSZLRZDDA-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN O=C([O-])N1CC[NH2+]C[C@@H]1c1ccccc1CO ZINC000616636302 351124814 /nfs/dbraw/zinc/12/48/14/351124814.db2.gz IFKCYUZFZUYLDC-LLVKDONJSA-N 0 0 236.271 0.803 10 0 BCAERN C[S@](=O)N1CC[C@@H](O)CC(C)(C)C1 ZINC000306820390 351086927 /nfs/dbraw/zinc/08/69/27/351086927.db2.gz DMBLPXWEZWUQKI-OQPBUACISA-N 0 0 205.323 0.763 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@H]1c1conn1 ZINC000616623194 351088265 /nfs/dbraw/zinc/08/82/65/351088265.db2.gz JUHKAXCKYIXWMX-VIFPVBQESA-N 0 0 245.304 0.946 10 0 BCAERN CCN1CCCCC[C@@H]1S(N)(=O)=O ZINC000616623053 351088438 /nfs/dbraw/zinc/08/84/38/351088438.db2.gz LAYMZCXQUWQAHX-QMMMGPOBSA-N 0 0 206.311 0.497 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@H]1c1nc[nH]n1 ZINC000616623429 351089574 /nfs/dbraw/zinc/08/95/74/351089574.db2.gz LJPIGDGQAKZSIP-QMMMGPOBSA-N 0 0 244.320 0.681 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1ccon1 ZINC000616623943 351090304 /nfs/dbraw/zinc/09/03/04/351090304.db2.gz PTDJCIXUQMCWFU-VIFPVBQESA-N 0 0 245.304 0.795 10 0 BCAERN NC(=O)N1CCCCC[C@@H]1c1cn[nH]n1 ZINC000616623902 351090377 /nfs/dbraw/zinc/09/03/77/351090377.db2.gz LTZLSZFBAOMARW-MRVPVSSYSA-N 0 0 209.253 0.801 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2ccon2)C1 ZINC000616628075 351097925 /nfs/dbraw/zinc/09/79/25/351097925.db2.gz AHGGNGBVZRLIBQ-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2conn2)C1 ZINC000616628349 351097975 /nfs/dbraw/zinc/09/79/75/351097975.db2.gz FUCAKEQGCCUSTB-SSDOTTSWSA-N 0 0 210.237 0.718 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cnco2)CC1 ZINC000616628570 351098558 /nfs/dbraw/zinc/09/85/58/351098558.db2.gz AMHQKVVYIHNGMH-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CC(C)N1CCOC[C@H]1S(C)(=O)=O ZINC000616641509 351148504 /nfs/dbraw/zinc/14/85/04/351148504.db2.gz GZUULIVLUQHWJQ-MRVPVSSYSA-N 0 0 207.295 0.098 10 0 BCAERN NC(=O)c1ccc([C@H]2COCCN2C(N)=O)cc1 ZINC000616641480 351148578 /nfs/dbraw/zinc/14/85/78/351148578.db2.gz KHVXGRMZMFZGHW-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1cn[nH]n1 ZINC000616641623 351149236 /nfs/dbraw/zinc/14/92/36/351149236.db2.gz LMKVVFNSEPAWSD-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1cnco1 ZINC000616642076 351151206 /nfs/dbraw/zinc/15/12/06/351151206.db2.gz DAAACQRXVUHUTL-ZETCQYMHSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCOC[C@H]1OC(F)(F)F ZINC000616642485 351153012 /nfs/dbraw/zinc/15/30/12/351153012.db2.gz MQIZKFFIEBGQQC-SCSAIBSYSA-N 0 0 214.143 0.260 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@H]([NH3+])C1 ZINC000616642673 351154593 /nfs/dbraw/zinc/15/45/93/351154593.db2.gz GEOXGKPIRPOMJR-ZETCQYMHSA-N 0 0 202.254 0.539 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cnno2)C1 ZINC000616643177 351155378 /nfs/dbraw/zinc/15/53/78/351155378.db2.gz DFHNVWKFFXZTGW-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN COC(=O)N1CCO[C@H](c2conn2)C1 ZINC000616643204 351155862 /nfs/dbraw/zinc/15/58/62/351155862.db2.gz DULHWQFLARLYFR-ZETCQYMHSA-N 0 0 213.193 0.209 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2nc[nH]n2)C1 ZINC000616643588 351156646 /nfs/dbraw/zinc/15/66/46/351156646.db2.gz UOMUGWSSZOJJSS-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN CN1CCO[C@H](S(=O)(=O)c2ccccc2)C1 ZINC000616643593 351156657 /nfs/dbraw/zinc/15/66/57/351156657.db2.gz UQQHWTGOVOLKNW-LLVKDONJSA-N 0 0 241.312 0.748 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cn[nH]c2)C1 ZINC000616643458 351156754 /nfs/dbraw/zinc/15/67/54/351156754.db2.gz NTRROCAMSDFOEJ-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN CNC(=S)N[C@@H]1C[C@H]2OCCC[C@H]12 ZINC000306844828 351158391 /nfs/dbraw/zinc/15/83/91/351158391.db2.gz HTYNFAANIVLMNT-BWZBUEFSSA-N 0 0 200.307 0.648 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccno2)C1 ZINC000616655379 351192843 /nfs/dbraw/zinc/19/28/43/351192843.db2.gz YHLBWWQCLJPIBA-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN C[C@@H]1[C@H](C)C(=O)N(CC(N)=S)[C@H]1C ZINC000306850080 351159309 /nfs/dbraw/zinc/15/93/09/351159309.db2.gz OEHRYSBTNBWYIJ-VQVTYTSYSA-N 0 0 200.307 0.775 10 0 BCAERN CC(C)(C)[N@@H+]1CCCOC[C@@H]1c1nnn[n-]1 ZINC000616644669 351162602 /nfs/dbraw/zinc/16/26/02/351162602.db2.gz CFCCMYGEFBZATN-MRVPVSSYSA-N 0 0 225.296 0.762 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cocn2)C1 ZINC000616644940 351165647 /nfs/dbraw/zinc/16/56/47/351165647.db2.gz FULKKIWQQHGRGZ-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ccon2)C1 ZINC000616644877 351165743 /nfs/dbraw/zinc/16/57/43/351165743.db2.gz DIRMQQCBTMSHDZ-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN Nc1ccccc1[C@H]1CN(CCO)CCO1 ZINC000616645236 351168147 /nfs/dbraw/zinc/16/81/47/351168147.db2.gz OGWZUTPEIGIHNV-GFCCVEGCSA-N 0 0 222.288 0.634 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1OC ZINC000616645814 351168801 /nfs/dbraw/zinc/16/88/01/351168801.db2.gz DCTVBTYVXQEAQK-QMMMGPOBSA-N 0 0 203.238 0.838 10 0 BCAERN O=S(=O)(c1ccccc1)[C@H]1COCCCN1 ZINC000616645680 351168851 /nfs/dbraw/zinc/16/88/51/351168851.db2.gz LWDZFPJPUVRIBI-NSHDSACASA-N 0 0 241.312 0.796 10 0 BCAERN CC(=O)N1CCO[C@@H](Nc2ccccn2)C1 ZINC000616645681 351168922 /nfs/dbraw/zinc/16/89/22/351168922.db2.gz FTPNMGYBRQRXDX-LLVKDONJSA-N 0 0 221.260 0.698 10 0 BCAERN CC[C@H](NC(=O)c1ccc(Cl)nc1)C(N)=O ZINC000071782149 351170539 /nfs/dbraw/zinc/17/05/39/351170539.db2.gz UDFXZMDQQMMPLZ-ZETCQYMHSA-N 0 0 241.678 0.729 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccc(C(N)=O)c2)C1 ZINC000616646290 351170738 /nfs/dbraw/zinc/17/07/38/351170738.db2.gz KWIDHSJQLGZMAN-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN OCCN1CCCOC[C@H]1C(F)(F)F ZINC000616646632 351171310 /nfs/dbraw/zinc/17/13/10/351171310.db2.gz ZEIJWNNJJFHCMN-ZETCQYMHSA-N 0 0 213.199 0.632 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccno1 ZINC000616646822 351172522 /nfs/dbraw/zinc/17/25/22/351172522.db2.gz BIBCNLGUTWDOCR-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccncc2)C1 ZINC000616650262 351173090 /nfs/dbraw/zinc/17/30/90/351173090.db2.gz CVOXMNASHVDATC-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccccn2)C1 ZINC000616647463 351173959 /nfs/dbraw/zinc/17/39/59/351173959.db2.gz ZGFFRXRQLVAFHQ-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1c[nH]cn1 ZINC000616647553 351174311 /nfs/dbraw/zinc/17/43/11/351174311.db2.gz GSORLKPRQYBXAV-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN Nc1ccccc1[C@@H]1CN(CCO)CCO1 ZINC000616648081 351175416 /nfs/dbraw/zinc/17/54/16/351175416.db2.gz OGWZUTPEIGIHNV-LBPRGKRZSA-N 0 0 222.288 0.634 10 0 BCAERN NC(=O)N1CCCO[C@@H](n2cccn2)C1 ZINC000616655482 351193955 /nfs/dbraw/zinc/19/39/55/351193955.db2.gz ZQZRCJAYGKJVCI-MRVPVSSYSA-N 0 0 210.237 0.183 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](CO)C2(COC2)C1 ZINC000306853197 351177284 /nfs/dbraw/zinc/17/72/84/351177284.db2.gz TWKQLQCOGICAGX-SECBINFHSA-N 0 0 243.303 0.862 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cn[nH]c1 ZINC000616649213 351177839 /nfs/dbraw/zinc/17/78/39/351177839.db2.gz SBIHTHVZAYUDLQ-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CC(C)N1CCO[C@H](S(C)(=O)=O)C1 ZINC000616649527 351178458 /nfs/dbraw/zinc/17/84/58/351178458.db2.gz XJMUZVWJFKYKPE-MRVPVSSYSA-N 0 0 207.295 0.098 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccon1 ZINC000616649768 351179666 /nfs/dbraw/zinc/17/96/66/351179666.db2.gz YHHCKHBBHUWLNQ-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cocn1 ZINC000616649726 351179874 /nfs/dbraw/zinc/17/98/74/351179874.db2.gz XGUCUCJKLSSPAM-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cccc(N)n1 ZINC000616649693 351180421 /nfs/dbraw/zinc/18/04/21/351180421.db2.gz WGUOBDGYSLOAGP-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccncc2)C1 ZINC000616650968 351180700 /nfs/dbraw/zinc/18/07/00/351180700.db2.gz DZLMENOBNQZHRS-SECBINFHSA-N 0 0 206.249 0.107 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ncccn2)C1 ZINC000616651081 351182057 /nfs/dbraw/zinc/18/20/57/351182057.db2.gz OVMVVYYGDOCATM-QMMMGPOBSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](n2ccnc2)C1 ZINC000616651075 351182065 /nfs/dbraw/zinc/18/20/65/351182065.db2.gz OSFLBZGLLHKMAP-VIFPVBQESA-N 0 0 245.304 0.064 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cccc(N)n2)C1 ZINC000616651525 351182750 /nfs/dbraw/zinc/18/27/50/351182750.db2.gz VGXLLBYRHASVDC-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cccnc2N)C1 ZINC000616650766 351184973 /nfs/dbraw/zinc/18/49/73/351184973.db2.gz KLHQYMWMHLQIIW-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN C[S@@](=O)CCC(=O)Nc1ncc[nH]1 ZINC000306858441 351185122 /nfs/dbraw/zinc/18/51/22/351185122.db2.gz ZGMHDKOAPYFIJT-CYBMUJFWSA-N 0 0 201.251 0.117 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cn[nH]c2)C1 ZINC000616650683 351185286 /nfs/dbraw/zinc/18/52/86/351185286.db2.gz IMSXORBXBXNTCC-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN C[S@](=O)CCC(=O)Nc1ncc[nH]1 ZINC000306858442 351185400 /nfs/dbraw/zinc/18/54/00/351185400.db2.gz ZGMHDKOAPYFIJT-ZDUSSCGKSA-N 0 0 201.251 0.117 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ncco2)C1 ZINC000616650687 351185442 /nfs/dbraw/zinc/18/54/42/351185442.db2.gz IONXMENTXNOLBT-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2ccon2)C1 ZINC000616650769 351185443 /nfs/dbraw/zinc/18/54/43/351185443.db2.gz KOVCMOKROFTAGY-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CCOC(=O)N1CCCO[C@H](CCO)C1 ZINC000616652692 351186465 /nfs/dbraw/zinc/18/64/65/351186465.db2.gz VEZQPTSMMGSZMA-SECBINFHSA-N 0 0 217.265 0.616 10 0 BCAERN CCOC(=O)N1CCCO[C@H](c2nc[nH]n2)C1 ZINC000616651736 351188657 /nfs/dbraw/zinc/18/86/57/351188657.db2.gz PGNDXCIQZKXSNV-QMMMGPOBSA-N 0 0 240.263 0.725 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccc(CCO)c2)C1 ZINC000616652126 351190012 /nfs/dbraw/zinc/19/00/12/351190012.db2.gz BVORGQOVBBDTSK-CQSZACIVSA-N 0 0 248.326 0.714 10 0 BCAERN O[C@@H]1CON(Cc2cccnc2Cl)C1 ZINC000306821610 351129565 /nfs/dbraw/zinc/12/95/65/351129565.db2.gz KWXYVZLIDKDJKF-QMMMGPOBSA-N 0 0 214.652 0.843 10 0 BCAERN COC(=O)N1CCNC[C@@H]1OC(F)(F)F ZINC000616637088 351129835 /nfs/dbraw/zinc/12/98/35/351129835.db2.gz RZBZSUBQYLVRDR-YFKPBYRVSA-N 0 0 228.170 0.521 10 0 BCAERN Cc1ncsc1C(=O)N1C[C@@H](O)CO1 ZINC000306824705 351132351 /nfs/dbraw/zinc/13/23/51/351132351.db2.gz UVMSSEJDEKYRNM-ZCFIWIBFSA-N 0 0 214.246 0.200 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cnoc1 ZINC000616638058 351136007 /nfs/dbraw/zinc/13/60/07/351136007.db2.gz UXEFBLUJDYRFEA-VIFPVBQESA-N 0 0 225.248 0.777 10 0 BCAERN NC(=O)N1CCNC[C@@H]1c1cccnc1 ZINC000616638768 351139928 /nfs/dbraw/zinc/13/99/28/351139928.db2.gz HGYYIQVVIBQCSL-SECBINFHSA-N 0 0 206.249 0.107 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ncco1 ZINC000616638630 351140605 /nfs/dbraw/zinc/14/06/05/351140605.db2.gz AVUUGVASEVDBSC-SSDOTTSWSA-N 0 0 212.205 0.814 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2ccno2)C1 ZINC000616654952 351191662 /nfs/dbraw/zinc/19/16/62/351191662.db2.gz NGPWHIKPAFLRNC-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ncccn2)C1 ZINC000616654978 351191674 /nfs/dbraw/zinc/19/16/74/351191674.db2.gz OVMVVYYGDOCATM-MRVPVSSYSA-N 0 0 222.248 0.319 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@@H]1c1cccc(C(=O)[O-])c1 ZINC000616638945 351142291 /nfs/dbraw/zinc/14/22/91/351142291.db2.gz MAQCBWJRTWOUMS-SNVBAGLBSA-N 0 0 249.270 0.410 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cnoc1 ZINC000616639279 351142860 /nfs/dbraw/zinc/14/28/60/351142860.db2.gz JIOBCFLURQOVIV-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cocn1 ZINC000616639301 351143127 /nfs/dbraw/zinc/14/31/27/351143127.db2.gz KIHNSNYDWZVQQT-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)c1cnnn1Cc1ccccn1 ZINC000306861014 351235292 /nfs/dbraw/zinc/23/52/92/351235292.db2.gz GWJUBJJXFMMFAC-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CN1C[C@@H](c2nn[nH]n2)Cc2ccccc21 ZINC000616673198 351240517 /nfs/dbraw/zinc/24/05/17/351240517.db2.gz PWLKSMKKTWVISJ-VIFPVBQESA-N 0 0 215.260 0.976 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cccnn2)C1 ZINC000616676750 351241680 /nfs/dbraw/zinc/24/16/80/351241680.db2.gz KSCKDLQCGFZQNU-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cnoc2)C1 ZINC000616675441 351243075 /nfs/dbraw/zinc/24/30/75/351243075.db2.gz CIQBYWQUFAPWEO-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN OCCN1CCc2ccccc2[C@@H]1c1nc[nH]n1 ZINC000616679360 351250111 /nfs/dbraw/zinc/25/01/11/351250111.db2.gz UNHBLERUKFOAPL-GFCCVEGCSA-N 0 0 244.298 0.745 10 0 BCAERN C[C@@H]1C[C@H](N2C(=O)CN[C@@H]2C)CS1 ZINC000306865908 351251093 /nfs/dbraw/zinc/25/10/93/351251093.db2.gz NHNBHSIHHPSCEC-CSMHCCOUSA-N 0 0 200.307 0.658 10 0 BCAERN [NH3+]C[C@H]1CN(C(=O)[O-])c2ccccc2N1 ZINC000616682949 351253611 /nfs/dbraw/zinc/25/36/11/351253611.db2.gz DGVYPDBGVQOVMC-ZETCQYMHSA-N 0 0 207.233 0.924 10 0 BCAERN CN1C[C@@H](S(N)(=O)=O)Nc2ccccc21 ZINC000616683414 351254092 /nfs/dbraw/zinc/25/40/92/351254092.db2.gz ANMZMZOASQMSKE-SECBINFHSA-N 0 0 227.289 0.163 10 0 BCAERN CN1c2ccccc2NC[C@@H]1S(C)(=O)=O ZINC000616683374 351254133 /nfs/dbraw/zinc/25/41/33/351254133.db2.gz GESZAYCNEYGORF-JTQLQIEISA-N 0 0 226.301 0.919 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2nc[nH]n2)C1 ZINC000616654413 351195522 /nfs/dbraw/zinc/19/55/22/351195522.db2.gz AUYXYQMVALWJNI-MRVPVSSYSA-N 0 0 210.237 0.115 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](n2cccn2)C1 ZINC000616654402 351195915 /nfs/dbraw/zinc/19/59/15/351195915.db2.gz AJMRTGWFTMBPDC-SECBINFHSA-N 0 0 245.304 0.064 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cnco1 ZINC000616656742 351196336 /nfs/dbraw/zinc/19/63/36/351196336.db2.gz NMWXEHVJSSOVOE-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](C(F)(F)F)C1 ZINC000616654613 351196602 /nfs/dbraw/zinc/19/66/02/351196602.db2.gz JLDQKBVTTPHFKT-ZCFIWIBFSA-N 0 0 247.238 0.599 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cc[nH]n1 ZINC000616656834 351197287 /nfs/dbraw/zinc/19/72/87/351197287.db2.gz OLWTTZMFPTULQT-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN CCOC(=O)[C@@H]1CCOCCN1C(C)=O ZINC000616657280 351198277 /nfs/dbraw/zinc/19/82/77/351198277.db2.gz VBFRJNWFZZFVMK-VIFPVBQESA-N 0 0 215.249 0.187 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1conn1 ZINC000616657553 351198933 /nfs/dbraw/zinc/19/89/33/351198933.db2.gz BZBNHPYTRIYYQM-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1cn[nH]c1 ZINC000616657542 351199034 /nfs/dbraw/zinc/19/90/34/351199034.db2.gz BVSCTOMJHAFXBH-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ncc[nH]2)C1 ZINC000616658011 351199630 /nfs/dbraw/zinc/19/96/30/351199630.db2.gz HSTVYACOWLWBNB-MRVPVSSYSA-N 0 0 225.248 0.592 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ncco1 ZINC000616657874 351199980 /nfs/dbraw/zinc/19/99/80/351199980.db2.gz YKULPTMUAITEEM-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cc[nH]n2)C1 ZINC000616658022 351200137 /nfs/dbraw/zinc/20/01/37/351200137.db2.gz HUWXJFHOXBVKHU-MRVPVSSYSA-N 0 0 225.248 0.592 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ccno2)C1 ZINC000616658275 351200336 /nfs/dbraw/zinc/20/03/36/351200336.db2.gz KXHCIYXNBRGHKW-MRVPVSSYSA-N 0 0 226.232 0.857 10 0 BCAERN COC(=O)N1CCOCC[C@H]1C(C)=O ZINC000616658189 351200711 /nfs/dbraw/zinc/20/07/11/351200711.db2.gz PQZYAWSGLMMQBN-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2cn[nH]n2)C1 ZINC000616658111 351200996 /nfs/dbraw/zinc/20/09/96/351200996.db2.gz JFETXJKOYYXBKP-MRVPVSSYSA-N 0 0 240.263 0.377 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1c[nH]cn1 ZINC000616656056 351201494 /nfs/dbraw/zinc/20/14/94/351201494.db2.gz GVESKJGCLNOIIP-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1c1conn1 ZINC000616660254 351203334 /nfs/dbraw/zinc/20/33/34/351203334.db2.gz VAKRJBJZVCJKQI-SECBINFHSA-N 0 0 241.247 0.990 10 0 BCAERN Nc1c[nH+]cc(Cl)c1NCC(=O)[O-] ZINC000306859633 351204045 /nfs/dbraw/zinc/20/40/45/351204045.db2.gz BVSHGJGACJWWTB-UHFFFAOYSA-N 0 0 201.613 0.814 10 0 BCAERN OCCN1CCOC[C@H](OC(F)(F)F)C1 ZINC000616658312 351204098 /nfs/dbraw/zinc/20/40/98/351204098.db2.gz CYVNLMPVMUJXOF-SSDOTTSWSA-N 0 0 229.198 0.216 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cccnn1 ZINC000616659023 351205482 /nfs/dbraw/zinc/20/54/82/351205482.db2.gz XWALMYZDECDJPZ-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616659195 351206445 /nfs/dbraw/zinc/20/64/45/351206445.db2.gz OCKJZVYHUMLTGY-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cnoc2)C1 ZINC000616659054 351206518 /nfs/dbraw/zinc/20/65/18/351206518.db2.gz NJXBNXJWSSHXPF-SECBINFHSA-N 0 0 226.232 0.857 10 0 BCAERN Cn1cnnc1[C@H]1CCCCS1(=O)=O ZINC000168020473 351261492 /nfs/dbraw/zinc/26/14/92/351261492.db2.gz DJDICJPYEGAXAW-SSDOTTSWSA-N 0 0 215.278 0.455 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ncccn1 ZINC000616659892 351209213 /nfs/dbraw/zinc/20/92/13/351209213.db2.gz RQAVWTYSHJGGEJ-QMMMGPOBSA-N 0 0 222.248 0.319 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2c[nH]cn2)C1 ZINC000616661810 351210674 /nfs/dbraw/zinc/21/06/74/351210674.db2.gz SEVGEOXSYMUWFN-VIFPVBQESA-N 0 0 239.275 0.982 10 0 BCAERN Nc1nsc(N2CCSC[C@@H]2CO)n1 ZINC000306860683 351211769 /nfs/dbraw/zinc/21/17/69/351211769.db2.gz DXGCEBIDLLPZFN-YFKPBYRVSA-N 0 0 232.334 0.034 10 0 BCAERN CC(C)(C)[N@@H+]1CCOC[C@@H](c2nnn[n-]2)C1 ZINC000616661725 351212264 /nfs/dbraw/zinc/21/22/64/351212264.db2.gz WUAGHPBRFQPQKQ-QMMMGPOBSA-N 0 0 225.296 0.414 10 0 BCAERN CC(C)(C)[N@@H+]1CCOC[C@@H](C(=O)[O-])C1 ZINC000616661726 351212346 /nfs/dbraw/zinc/21/23/46/351212346.db2.gz WXNAMAPFOKDEIO-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cc[nH]n2)CC1 ZINC000616662929 351213836 /nfs/dbraw/zinc/21/38/36/351213836.db2.gz LXIXRFHKBOBAKJ-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1c1cnno1 ZINC000616661004 351214293 /nfs/dbraw/zinc/21/42/93/351214293.db2.gz XQTJUJZENRPNPQ-MRVPVSSYSA-N 0 0 241.247 0.990 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cnoc2)C1 ZINC000616661232 351214312 /nfs/dbraw/zinc/21/43/12/351214312.db2.gz NJXBNXJWSSHXPF-VIFPVBQESA-N 0 0 226.232 0.857 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccno2)C1 ZINC000616663059 351214969 /nfs/dbraw/zinc/21/49/69/351214969.db2.gz HDZMEBQVNYFHSD-SECBINFHSA-N 0 0 210.233 0.637 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cnco2)C1 ZINC000616663378 351215376 /nfs/dbraw/zinc/21/53/76/351215376.db2.gz LDJJNHCOWUAOSL-ZETCQYMHSA-N 0 0 211.221 0.169 10 0 BCAERN CCOC(=O)N1CCO[C@H](NC(C)=O)CC1 ZINC000616663490 351215948 /nfs/dbraw/zinc/21/59/48/351215948.db2.gz JVTXTRIHNQCOAT-VIFPVBQESA-N 0 0 230.264 0.327 10 0 BCAERN COC(=O)N1CCO[C@H](c2cn[nH]c2)CC1 ZINC000616663538 351216043 /nfs/dbraw/zinc/21/60/43/351216043.db2.gz KRRJRXJHRNXDRI-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)[C@@H]1CCN(C(=O)OC)CCO1 ZINC000616664185 351219155 /nfs/dbraw/zinc/21/91/55/351219155.db2.gz PTHHPUDCLVNMCT-ZETCQYMHSA-N 0 0 217.221 0.017 10 0 BCAERN NC(=O)N1CCOC[C@H](C(F)(F)F)C1 ZINC000616664451 351220121 /nfs/dbraw/zinc/22/01/21/351220121.db2.gz VMSCQXHZLKKKIC-RXMQYKEDSA-N 0 0 212.171 0.576 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2cnoc2)C1 ZINC000616664420 351220136 /nfs/dbraw/zinc/22/01/36/351220136.db2.gz URKCTGBFBZKOTC-SECBINFHSA-N 0 0 246.288 0.050 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ncc[nH]2)CC1 ZINC000616664868 351220621 /nfs/dbraw/zinc/22/06/21/351220621.db2.gz COVWIVVSTXUTCT-SSDOTTSWSA-N 0 0 210.237 0.252 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](n2cccn2)CC1 ZINC000616664865 351220893 /nfs/dbraw/zinc/22/08/93/351220893.db2.gz CETNAWVKBKPLGO-SECBINFHSA-N 0 0 245.304 0.064 10 0 BCAERN CC(=O)N1CCO[C@H](c2cocn2)CC1 ZINC000616665369 351222225 /nfs/dbraw/zinc/22/22/25/351222225.db2.gz HAUDEKFZFXOVID-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ncco2)CC1 ZINC000616665392 351222738 /nfs/dbraw/zinc/22/27/38/351222738.db2.gz VTVHHFRJYOHCNN-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCO[C@@H](OC(F)(F)F)CC1 ZINC000616666405 351226939 /nfs/dbraw/zinc/22/69/39/351226939.db2.gz RIFORRNJWITZEY-YFKPBYRVSA-N 0 0 228.170 0.650 10 0 BCAERN [NH3+]CCN1c2ccccc2CC[C@H]1C(=O)[O-] ZINC000616668659 351227358 /nfs/dbraw/zinc/22/73/58/351227358.db2.gz CBTLXZKSOOCHCH-NSHDSACASA-N 0 0 220.272 0.851 10 0 BCAERN Cc1cc(C=O)nc(Cn2cccn2)n1 ZINC000306886152 351293234 /nfs/dbraw/zinc/29/32/34/351293234.db2.gz SEAACCPUHDYGKV-UHFFFAOYSA-N 0 0 202.217 0.842 10 0 BCAERN C[C@H]1COc2ccccc2[C@@]1(O)C(N)=O ZINC000168111837 351297753 /nfs/dbraw/zinc/29/77/53/351297753.db2.gz JXCZDWNMAJSUGM-WRWORJQWSA-N 0 0 207.229 0.388 10 0 BCAERN Cc1ccncc1C(=O)Cn1cncn1 ZINC000306889110 351298357 /nfs/dbraw/zinc/29/83/57/351298357.db2.gz XBSDGJQBJYZCAL-UHFFFAOYSA-N 0 0 202.217 0.864 10 0 BCAERN Cc1n[nH]c(C)c1S(=O)(=O)N(C)O ZINC000306896168 351308162 /nfs/dbraw/zinc/30/81/62/351308162.db2.gz OXWJFBWCIUJQKP-UHFFFAOYSA-N 0 0 205.239 0.036 10 0 BCAERN O=Cc1cc(=O)[nH]c(CN2CCCC2)n1 ZINC000306900393 351312610 /nfs/dbraw/zinc/31/26/10/351312610.db2.gz LUDAZZSWVDNAPG-UHFFFAOYSA-N 0 0 207.233 0.591 10 0 BCAERN CC[S@](=O)n1nc(N)nc1Br ZINC000306905847 351320324 /nfs/dbraw/zinc/32/03/24/351320324.db2.gz LQTBVHOTPKNWAH-NSHDSACASA-N 0 0 239.098 0.155 10 0 BCAERN CCC[S@](=O)N1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000306906735 351320410 /nfs/dbraw/zinc/32/04/10/351320410.db2.gz ZUIQNSJDIYKDLS-JIXVBMEVSA-N 0 0 217.334 0.763 10 0 BCAERN COC[C@@](C)([NH3+])C(=O)[N-]OCc1ccccc1 ZINC000306908742 351321458 /nfs/dbraw/zinc/32/14/58/351321458.db2.gz FZLBGBJYVXFOCB-GFCCVEGCSA-N 0 0 238.287 0.598 10 0 BCAERN COC[C@](C)([NH3+])C(=O)[N-]OCc1ccccc1 ZINC000306908744 351321859 /nfs/dbraw/zinc/32/18/59/351321859.db2.gz FZLBGBJYVXFOCB-LBPRGKRZSA-N 0 0 238.287 0.598 10 0 BCAERN C/C=C(/C)C(=O)N[C@H]1CC[S@](=O)C1 ZINC000306873022 351267611 /nfs/dbraw/zinc/26/76/11/351267611.db2.gz WOVROPCUZVNVKE-WQSSEMHFSA-N 0 0 201.291 0.590 10 0 BCAERN Nc1nc(Br)n(-c2ccncn2)n1 ZINC000231803811 351371782 /nfs/dbraw/zinc/37/17/82/351371782.db2.gz LLTUXJGRWYICDA-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN CC(C)N(C)c1ncncc1C(N)=S ZINC000306949506 351374771 /nfs/dbraw/zinc/37/47/71/351374771.db2.gz WFFVURHBAMCLIH-UHFFFAOYSA-N 0 0 210.306 0.955 10 0 BCAERN Cc1nc(CNC2=N[C@@H](C)CS2)no1 ZINC000231842629 351405483 /nfs/dbraw/zinc/40/54/83/351405483.db2.gz YMPSYOKNHPPDDF-YFKPBYRVSA-N 0 0 212.278 0.959 10 0 BCAERN CC(=O)[C@@]1(Cc2csnn2)CCOC1=O ZINC000306959982 351381050 /nfs/dbraw/zinc/38/10/50/351381050.db2.gz AQVCRYUKIJLKCP-VIFPVBQESA-N 0 0 226.257 0.603 10 0 BCAERN O=c1[nH]ncn1-c1ccnc(Br)c1 ZINC000306974714 351395360 /nfs/dbraw/zinc/39/53/60/351395360.db2.gz XFZZIVBOXIFQFO-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN O=C(Nc1cc(Cl)[nH]n1)C1COC1 ZINC000306972125 351395560 /nfs/dbraw/zinc/39/55/60/351395560.db2.gz VMDSPVDCUPGOQO-UHFFFAOYSA-N 0 0 201.613 0.648 10 0 BCAERN O=C1CN(c2nc(Cl)ns2)CCN1 ZINC000306989933 351406531 /nfs/dbraw/zinc/40/65/31/351406531.db2.gz ICLIOCZUHZCENX-UHFFFAOYSA-N 0 0 218.669 0.128 10 0 BCAERN CN(C)NC(=S)NC1CCOCC1 ZINC000306980077 351397373 /nfs/dbraw/zinc/39/73/73/351397373.db2.gz FFBNJAUCNFOXOX-UHFFFAOYSA-N 0 0 203.311 0.106 10 0 BCAERN CS(=O)(=O)c1cc(Cl)cnc1N ZINC000606241660 351406610 /nfs/dbraw/zinc/40/66/10/351406610.db2.gz RGRJJLUKVCVTGX-UHFFFAOYSA-N 0 0 206.654 0.721 10 0 BCAERN CNS(=O)(=O)Nc1ccc(F)nc1F ZINC000231794583 351353433 /nfs/dbraw/zinc/35/34/33/351353433.db2.gz BUAMTSKCBPUPFA-UHFFFAOYSA-N 0 0 223.204 0.236 10 0 BCAERN O=C(C1CC(F)(F)C1)N1CC[C@@H](O)C1 ZINC000307023762 351429900 /nfs/dbraw/zinc/42/99/00/351429900.db2.gz HSDDQXWVXKKVBF-SSDOTTSWSA-N 0 0 205.204 0.625 10 0 BCAERN C[C@@H]1CN(C(=O)CC(C)(F)F)CC[NH2+]1 ZINC000307071519 351465514 /nfs/dbraw/zinc/46/55/14/351465514.db2.gz GSOPACWOXHJKKD-SSDOTTSWSA-N 0 0 206.236 0.852 10 0 BCAERN FCCNC1=N[C@@]2(CCOC2)CS1 ZINC000307031015 351432698 /nfs/dbraw/zinc/43/26/98/351432698.db2.gz OJPKJHVFGOVPNH-MRVPVSSYSA-N 0 0 204.270 0.807 10 0 BCAERN Cc1cscc1NCC(=O)NC(N)=O ZINC000307026985 351435459 /nfs/dbraw/zinc/43/54/59/351435459.db2.gz ZAQJOWPLSJYWTP-UHFFFAOYSA-N 0 0 213.262 0.663 10 0 BCAERN CN[C@@H](c1cscn1)c1ncnn1C ZINC000307061632 351459957 /nfs/dbraw/zinc/45/99/57/351459957.db2.gz MADHKVKQNLDEDM-ZETCQYMHSA-N 0 0 209.278 0.580 10 0 BCAERN Cn1ncc(C(=O)C[C@@H]2CCCCO2)n1 ZINC000307063641 351460980 /nfs/dbraw/zinc/46/09/80/351460980.db2.gz PQLHQBJZRQCFMX-QMMMGPOBSA-N 0 0 209.249 0.957 10 0 BCAERN O=C(NCc1ccccc1)N[C@@H]1COC[C@@H]1O ZINC000307066704 351462595 /nfs/dbraw/zinc/46/25/95/351462595.db2.gz UUBWIYBGEQBOHO-MNOVXSKESA-N 0 0 236.271 0.246 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1nc(N)ncc1Cl ZINC000307013152 351421157 /nfs/dbraw/zinc/42/11/57/351421157.db2.gz LPRQUVIYKOKZKB-CRCLSJGQSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@H](C(F)F)N1C(=O)C2(CC2)N[C@@H]1C ZINC000307018832 351423977 /nfs/dbraw/zinc/42/39/77/351423977.db2.gz RFPUMRXQLGGIKD-RITPCOANSA-N 0 0 204.220 0.950 10 0 BCAERN Cc1nnc(CN2CC[C@@H](CO)C2)s1 ZINC000307018409 351424054 /nfs/dbraw/zinc/42/40/54/351424054.db2.gz QVOPTNOFEMYRTB-MRVPVSSYSA-N 0 0 213.306 0.661 10 0 BCAERN O=C1CC[C@H](Cn2ccnc(Cl)c2=O)N1 ZINC000307140120 351495323 /nfs/dbraw/zinc/49/53/23/351495323.db2.gz CMEURDJPUXKZRC-ZCFIWIBFSA-N 0 0 227.651 0.175 10 0 BCAERN Cn1ncc(CC(=O)[C@H]2CCCOC2)n1 ZINC000307145607 351499214 /nfs/dbraw/zinc/49/92/14/351499214.db2.gz MWFMPOBPNGCMLQ-QMMMGPOBSA-N 0 0 209.249 0.353 10 0 BCAERN C[S@@](=O)CCC(=O)Nc1nccs1 ZINC000307143429 351501930 /nfs/dbraw/zinc/50/19/30/351501930.db2.gz KVQNAFUIDKSNPU-CYBMUJFWSA-N 0 0 218.303 0.850 10 0 BCAERN CO[C@]1(c2nc(Cl)no2)CCOC1 ZINC000307148996 351503012 /nfs/dbraw/zinc/50/30/12/351503012.db2.gz QKMFRXXZKMSJKL-SSDOTTSWSA-N 0 0 204.613 0.985 10 0 BCAERN Cc1cnc([C@@H]2NC(=S)NC2=O)s1 ZINC000307153174 351505740 /nfs/dbraw/zinc/50/57/40/351505740.db2.gz CDHIXCBGDJIRFJ-SCSAIBSYSA-N 0 0 213.287 0.908 10 0 BCAERN CC(C)(O)C(C)(C)CN1CCNC1=O ZINC000307156601 351507575 /nfs/dbraw/zinc/50/75/75/351507575.db2.gz OANIFOFXLYQJBH-UHFFFAOYSA-N 0 0 200.282 0.809 10 0 BCAERN CC1(C)SC[C@H]1N1C(=O)CNC1=O ZINC000307159547 351509601 /nfs/dbraw/zinc/50/96/01/351509601.db2.gz JKMRDEKUJPCQMJ-RXMQYKEDSA-N 0 0 200.263 0.432 10 0 BCAERN O=S1(=O)CC(NC2N=NC(=S)S2)C1 ZINC000307081712 351470807 /nfs/dbraw/zinc/47/08/07/351470807.db2.gz PMDMZXSBQJWXPF-UHFFFAOYSA-N 0 0 237.331 0.036 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H]1[N@@H+]1CCC2(C1)OCCO2 ZINC000307085032 351474257 /nfs/dbraw/zinc/47/42/57/351474257.db2.gz JDJLPLYZSMHJBL-IUCAKERBSA-N 0 0 227.260 0.298 10 0 BCAERN O=C([C@@H]1CCC(=O)O1)N1CCSC1 ZINC000307096596 351477544 /nfs/dbraw/zinc/47/75/44/351477544.db2.gz PLVDIIKVASIUFL-LURJTMIESA-N 0 0 201.247 0.225 10 0 BCAERN CC(C)[C@@H]1CCCCN(S(N)(=O)=O)C1 ZINC000606286083 351484855 /nfs/dbraw/zinc/48/48/55/351484855.db2.gz MRVPNBHTVJNQOJ-SECBINFHSA-N 0 0 220.338 0.948 10 0 BCAERN Cc1nnc(C(=O)[C@@H]2OCC[C@H]2C)n1C ZINC000307116903 351487934 /nfs/dbraw/zinc/48/79/34/351487934.db2.gz GEEWFEPMYXARLF-HZGVNTEJSA-N 0 0 209.249 0.731 10 0 BCAERN CS[C@@H]1CCCN(c2n[nH]c(N)n2)C1 ZINC000307166219 351531035 /nfs/dbraw/zinc/53/10/35/351531035.db2.gz OJZWMXJQWXFYIU-ZCFIWIBFSA-N 0 0 213.310 0.719 10 0 BCAERN C[S@](=N)(=O)N1CCc2c[nH]nc2C1 ZINC000404748807 363065788 /nfs/dbraw/zinc/06/57/88/363065788.db2.gz BZOATALROLJOCG-CYBMUJFWSA-N 0 0 200.267 0.359 10 0 BCAERN CC(=O)NC(=O)c1ncncc1Br ZINC000307169430 351544942 /nfs/dbraw/zinc/54/49/42/351544942.db2.gz YETJZYGGNNNADV-UHFFFAOYSA-N 0 0 244.048 0.515 10 0 BCAERN Cc1occc1C(=O)N1CCO[C@@H](CO)C1 ZINC000088093100 351564301 /nfs/dbraw/zinc/56/43/01/351564301.db2.gz ZLPUQESAXUSCSM-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN Cn1ccc([C@@H](NN)[C@H]2CCSC2)n1 ZINC000232052945 351605585 /nfs/dbraw/zinc/60/55/85/351605585.db2.gz XXDYDAGVHOBKQD-CBAPKCEASA-N 0 0 212.322 0.678 10 0 BCAERN CSC(C)(C)CN1C(=O)CNC1=O ZINC000226053356 351553554 /nfs/dbraw/zinc/55/35/54/351553554.db2.gz TZWJJAQBIVHZRK-UHFFFAOYSA-N 0 0 202.279 0.680 10 0 BCAERN Cc1nc(C)c(S(N)(=O)=O)nc1C ZINC000307170863 351560250 /nfs/dbraw/zinc/56/02/50/351560250.db2.gz KUNOZHIQDSIHNA-UHFFFAOYSA-N 0 0 201.251 0.049 10 0 BCAERN CC[S@](=O)Nc1c(N)c(C)nn1C ZINC000307217250 351617516 /nfs/dbraw/zinc/61/75/16/351617516.db2.gz MQMQDRKQINRAQN-ZDUSSCGKSA-N 0 0 202.283 0.406 10 0 BCAERN Cn1c(N)nnc1SCc1cnccn1 ZINC000042584097 180621209 /nfs/dbraw/zinc/62/12/09/180621209.db2.gz PCHDYBRRWRTQQK-UHFFFAOYSA-N 0 0 222.277 0.480 10 0 BCAERN O[C@H]1CON(Cc2ccnc(Cl)n2)C1 ZINC000307230983 351685884 /nfs/dbraw/zinc/68/58/84/351685884.db2.gz OHSVBHMCNODNFJ-SSDOTTSWSA-N 0 0 215.640 0.238 10 0 BCAERN O=S1CCC(Nc2cncnc2)CC1 ZINC000232086109 351700493 /nfs/dbraw/zinc/70/04/93/351700493.db2.gz DZRLWOIAWXXUFQ-UHFFFAOYSA-N 0 0 211.290 0.800 10 0 BCAERN Cn1c(Sc2ncccc2N)n[nH]c1=O ZINC000061592287 180623677 /nfs/dbraw/zinc/62/36/77/180623677.db2.gz PEHFVELKAHLLKC-UHFFFAOYSA-N 0 0 223.261 0.237 10 0 BCAERN Cc1nnc([C@H](C)NC(N)=S)s1 ZINC000307237141 351723746 /nfs/dbraw/zinc/72/37/46/351723746.db2.gz FBTCDKPTOQAOBZ-VKHMYHEASA-N 0 0 202.308 0.741 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCCC[C@H]2O)nn1 ZINC000289846017 180633263 /nfs/dbraw/zinc/63/32/63/180633263.db2.gz UULUGFBPCDFUMO-WCBMZHEXSA-N 0 0 238.291 0.096 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCCC[C@@H]2CO)cn1 ZINC000225654545 180634936 /nfs/dbraw/zinc/63/49/36/180634936.db2.gz GJXYIAPOXSUORS-KOLCDFICSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@@H](CC(C)(C)O)N1C[C@H](O)CC1=O ZINC000307254138 351787331 /nfs/dbraw/zinc/78/73/31/351787331.db2.gz WYVSVJSRFMSULC-JGVFFNPUSA-N 0 0 201.266 0.129 10 0 BCAERN Cn1nnc([C@H](O)[C@@H]2CCCCS2)n1 ZINC000307254470 351789469 /nfs/dbraw/zinc/78/94/69/351789469.db2.gz XXLCERXWKPHWQV-NKWVEPMBSA-N 0 0 214.294 0.529 10 0 BCAERN C[S@](=O)Nc1cccc(C(=O)[O-])n1 ZINC000307258259 351798570 /nfs/dbraw/zinc/79/85/70/351798570.db2.gz COGVQUXNNHHWAW-ZDUSSCGKSA-N 0 0 200.219 0.485 10 0 BCAERN Cn1nnc([C@H](O)[C@@H]2CCCS2)n1 ZINC000307250620 351758574 /nfs/dbraw/zinc/75/85/74/351758574.db2.gz PSJSRLVGNMCWSQ-NTSWFWBYSA-N 0 0 200.267 0.139 10 0 BCAERN Cc1cc([C@H](N)c2nnn(C)n2)cs1 ZINC000307252238 351770431 /nfs/dbraw/zinc/77/04/31/351770431.db2.gz RSTYIPZEEMQGAE-ZETCQYMHSA-N 0 0 209.278 0.628 10 0 BCAERN Cc1ccc(C(=O)c2nnn(C)n2)s1 ZINC000307252255 351770538 /nfs/dbraw/zinc/77/05/38/351770538.db2.gz RUGBYOLBKAIEHO-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN C[C@@](N)(C(=O)N=S(C)(C)=O)C1CC1 ZINC000307273167 351828472 /nfs/dbraw/zinc/82/84/72/351828472.db2.gz HTQSDFZQDWGSLB-QMMMGPOBSA-N 0 0 204.295 0.368 10 0 BCAERN C[S@](=N)(=O)N1CCc2[nH]cnc2C1 ZINC000404670866 351809338 /nfs/dbraw/zinc/80/93/38/351809338.db2.gz CIKNOBAJHCGRPE-CYBMUJFWSA-N 0 0 200.267 0.359 10 0 BCAERN CCC1N=NC(=S)N1[C@H]1CNC(=O)C1 ZINC000229008747 351812824 /nfs/dbraw/zinc/81/28/24/351812824.db2.gz WDWPFZBWJMKBEI-RXMQYKEDSA-N 0 0 212.278 0.190 10 0 BCAERN C[C@H]1CN(C(=O)[C@@]2(C)C[NH2+]CCO2)CCS1 ZINC000637977509 351854778 /nfs/dbraw/zinc/85/47/78/351854778.db2.gz CEVCFTYQTWXYHW-GXSJLCMTSA-N 0 0 244.360 0.329 10 0 BCAERN Cn1cc(N)cc1C(=O)OC[C@@H]1CCOC1 ZINC000042373482 180654950 /nfs/dbraw/zinc/65/49/50/180654950.db2.gz WXSFKYIRBWUDQE-MRVPVSSYSA-N 0 0 224.260 0.801 10 0 BCAERN Cc1nnc([C@H](C)NC(=S)NN)s1 ZINC000307304736 351931973 /nfs/dbraw/zinc/93/19/73/351931973.db2.gz CBUXCGSYPAKHBI-VKHMYHEASA-N 0 0 217.323 0.245 10 0 BCAERN Cn1cc(Sc2ncc(N)cn2)cn1 ZINC000042405949 180664676 /nfs/dbraw/zinc/66/46/76/180664676.db2.gz WSLVZYADGRLCHU-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN N[C@H](CC1CC1)c1nn2cnnc2s1 ZINC000307336205 352053586 /nfs/dbraw/zinc/05/35/86/352053586.db2.gz BSLCEGQWTMTRIB-ZCFIWIBFSA-N 0 0 209.278 0.986 10 0 BCAERN C/C=C/[C@@H]1O[C@@H]2C(=C[C@@H]1O)C(=O)O[C@H]2C ZINC000013369609 187581322 /nfs/dbraw/zinc/58/13/22/187581322.db2.gz UNUOWDGIBRAPFZ-BSUIRQPASA-N 0 0 210.229 0.563 10 0 BCAERN Cc1nc([C@H](O)[C@@H](C)S(C)(=O)=O)cs1 ZINC000307321108 352015161 /nfs/dbraw/zinc/01/51/61/352015161.db2.gz PWSZHNRINFEJIX-SVGQVSJJSA-N 0 0 235.330 0.918 10 0 BCAERN CC(C)Cn1c(N)c(N=O)c(=O)[nH]c1=O ZINC000038997236 187600692 /nfs/dbraw/zinc/60/06/92/187600692.db2.gz FJHKCRGGCFJZIT-UHFFFAOYSA-N 0 0 212.209 0.585 10 0 BCAERN C[S@](N)(=O)=Nc1nccc(Cl)n1 ZINC000404769111 352092723 /nfs/dbraw/zinc/09/27/23/352092723.db2.gz VGQJCERJONLVCB-GFCCVEGCSA-N 0 0 206.658 0.733 10 0 BCAERN CC1(C)SC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000307344488 352093809 /nfs/dbraw/zinc/09/38/09/352093809.db2.gz ZHAMSHRYZOVTNW-BYPYZUCNSA-N 0 0 217.319 0.927 10 0 BCAERN Cc1nc(N)sc1S[C@@H]1COC[C@H]1O ZINC000307345914 352096244 /nfs/dbraw/zinc/09/62/44/352096244.db2.gz ALGPRXMVTWJEKQ-PHDIDXHHSA-N 0 0 232.330 0.886 10 0 BCAERN C[C@@H]1CN[C@@]2(CCS(=O)(=O)[C@H]2C)S1 ZINC000307345996 352098634 /nfs/dbraw/zinc/09/86/34/352098634.db2.gz LFSSYHHMCOHIKC-CSMHCCOUSA-N 0 0 221.347 0.615 10 0 BCAERN Nc1cccc(S[C@@H]2CC(=O)NC2=O)c1 ZINC000085928193 187609507 /nfs/dbraw/zinc/60/95/07/187609507.db2.gz MJVWNSFBOZLMKF-MRVPVSSYSA-N 0 0 222.269 0.776 10 0 BCAERN Cc1ccc(N)c(C(=O)N[C@@H](C)C(N)=O)c1 ZINC000053001348 187609690 /nfs/dbraw/zinc/60/96/90/187609690.db2.gz CKGGFUJCLTZSPU-ZETCQYMHSA-N 0 0 221.260 0.181 10 0 BCAERN Cc1cnc(CN[C@@H]2CCCNC2=O)o1 ZINC000638459730 352271648 /nfs/dbraw/zinc/27/16/48/352271648.db2.gz HREKTLKKLQJRKM-MRVPVSSYSA-N 0 0 209.249 0.351 10 0 BCAERN C[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@H]1C(=O)[O-] ZINC000300935984 363168243 /nfs/dbraw/zinc/16/82/43/363168243.db2.gz DGULAKJUJSEMEB-DOLQZWNJSA-N 0 0 213.277 0.864 10 0 BCAERN CS(=O)(=O)N[C@H]1CCc2c1cccc2N ZINC000725270533 538102618 /nfs/dbraw/zinc/10/26/18/538102618.db2.gz AVKUHZVESAMUNN-JTQLQIEISA-N 0 0 226.301 0.805 10 0 BCAERN O=C([C@H]1CC(F)(F)CN1)N1C[C@@H]2C[C@@H]2C1 ZINC000638474838 352284395 /nfs/dbraw/zinc/28/43/95/352284395.db2.gz QZRPTPQSIJANGE-GJMOJQLCSA-N 0 0 216.231 0.462 10 0 BCAERN CO[C@@H]1COCC[C@@]12[NH2+][C@@H](C)CS2 ZINC000307354545 352310751 /nfs/dbraw/zinc/31/07/51/352310751.db2.gz RPRGFSIEMNEHAZ-YIZRAAEISA-N 0 0 203.307 0.843 10 0 BCAERN CC(C)(CO)c1nnc2ccc(N)cn21 ZINC000054701384 187662987 /nfs/dbraw/zinc/66/29/87/187662987.db2.gz ZUOGHWYQPYDGDT-UHFFFAOYSA-N 0 0 206.249 0.581 10 0 BCAERN C/C=C/CCNc1ccc2nnnn2n1 ZINC000123778213 187673652 /nfs/dbraw/zinc/67/36/52/187673652.db2.gz HWTQKMUBBVISSN-NSCUHMNNSA-N 0 0 204.237 0.897 10 0 BCAERN CN(CC(C)(C)C)C(=O)N1CCOC[C@@H](O)C1 ZINC000335239106 352426747 /nfs/dbraw/zinc/42/67/47/352426747.db2.gz IBTRFEGSJSNAIC-JTQLQIEISA-N 0 0 244.335 0.777 10 0 BCAERN CCNC(=S)N[C@H]1CCC(=O)N[C@H]1C ZINC000307367472 352452173 /nfs/dbraw/zinc/45/21/73/352452173.db2.gz ORJGMYRCKPPHLB-BQBZGAKWSA-N 0 0 215.322 0.138 10 0 BCAERN O=C([O-])C1C[NH+]([C@@H]2CCC[C@@]34C[C@@H](CO3)[C@@H]24)C1 ZINC000725271930 538103546 /nfs/dbraw/zinc/10/35/46/538103546.db2.gz WACSMYAVTCFCCS-UKKREREHSA-N 0 0 237.299 0.960 10 0 BCAERN Nc1ncccc1CSC[C@H](O)CO ZINC000086661733 352480718 /nfs/dbraw/zinc/48/07/18/352480718.db2.gz HUKZQYVMDYGUII-MRVPVSSYSA-N 0 0 214.290 0.250 10 0 BCAERN CCc1noc(CSC[C@@H](O)CO)n1 ZINC000086660355 352480892 /nfs/dbraw/zinc/48/08/92/352480892.db2.gz RGJSUNYUBFRGNN-LURJTMIESA-N 0 0 218.278 0.218 10 0 BCAERN OC[C@]1(Nc2ncns2)CCOC1 ZINC000307388215 352547514 /nfs/dbraw/zinc/54/75/14/352547514.db2.gz NWNUIDZDGPZEIU-SSDOTTSWSA-N 0 0 201.251 0.101 10 0 BCAERN O=C(NCC1(F)CNC1)NC1CCCCC1 ZINC000725272331 538104095 /nfs/dbraw/zinc/10/40/95/538104095.db2.gz BKASXNPSZRBXSJ-UHFFFAOYSA-N 0 0 229.299 0.930 10 0 BCAERN C/C=C\CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000638689214 352525068 /nfs/dbraw/zinc/52/50/68/352525068.db2.gz HSAPZIZKCQSYAR-SKRYNEFJSA-N 0 0 204.220 0.676 10 0 BCAERN CCOC(=O)C(F)(F)Cn1cc([C@@H](C)O)nn1 ZINC000725272284 538104191 /nfs/dbraw/zinc/10/41/91/538104191.db2.gz JZLNGEKCIJWRQA-ZCFIWIBFSA-N 0 0 249.217 0.530 10 0 BCAERN CCONc1cn[nH]c(=O)c1Br ZINC000307478582 352618145 /nfs/dbraw/zinc/61/81/45/352618145.db2.gz ISDLIJFNCCDHJK-UHFFFAOYSA-N 0 0 234.053 0.896 10 0 BCAERN O=S1CCN(c2cnnc(Cl)c2)CC1 ZINC000229118603 352587539 /nfs/dbraw/zinc/58/75/39/352587539.db2.gz HOLYANILJNNBJR-UHFFFAOYSA-N 0 0 231.708 0.699 10 0 BCAERN NNC(=S)NCCC1CCOCC1 ZINC000229124521 352591276 /nfs/dbraw/zinc/59/12/76/352591276.db2.gz LLSMLFVAWYPXOY-UHFFFAOYSA-N 0 0 203.311 0.141 10 0 BCAERN Cn1cncc1[C@H](N)C(=O)OC(C)(C)C ZINC000725273087 538104424 /nfs/dbraw/zinc/10/44/24/538104424.db2.gz QTTVHFZBGGXNED-QMMMGPOBSA-N 0 0 211.265 0.762 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCO[C@@H](C(F)(F)F)C1 ZINC000307480074 352618956 /nfs/dbraw/zinc/61/89/56/352618956.db2.gz GIPNGFFVJWBSLN-INEUFUBQSA-N 0 0 213.155 0.510 10 0 BCAERN CO[C@H]1COC[C@@H]1Nc1ncns1 ZINC000307445670 352601055 /nfs/dbraw/zinc/60/10/55/352601055.db2.gz CQYKAICIROWQBT-WDSKDSINSA-N 0 0 201.251 0.364 10 0 BCAERN CN(C)c1nc(Cl)nc(N2CCC2)n1 ZINC000307446822 352602380 /nfs/dbraw/zinc/60/23/80/352602380.db2.gz IBRNYERSMSBWLJ-UHFFFAOYSA-N 0 0 213.672 0.801 10 0 BCAERN CC(Cl)(Cl)C(=O)N[C@H]1COC[C@@H]1O ZINC000307454483 352609009 /nfs/dbraw/zinc/60/90/09/352609009.db2.gz WHWCXQVPFVCKHO-WHFBIAKZSA-N 0 0 228.075 0.056 10 0 BCAERN CCN(C1=NC(=O)CS1)[C@H]1CCOC1 ZINC000307459980 352609816 /nfs/dbraw/zinc/60/98/16/352609816.db2.gz IFYANQRJOWRMDA-ZETCQYMHSA-N 0 0 214.290 0.727 10 0 BCAERN CNc1nn(C)c(=O)n1Cc1ccccc1 ZINC000232309046 352614435 /nfs/dbraw/zinc/61/44/35/352614435.db2.gz OTXVHSVLKCVDCI-UHFFFAOYSA-N 0 0 218.260 0.672 10 0 BCAERN Cn1ncc(Br)c1[C@@H]1CNC(=O)C1 ZINC000307467316 352616066 /nfs/dbraw/zinc/61/60/66/352616066.db2.gz LAUSMJJIPSYMGM-YFKPBYRVSA-N 0 0 244.092 0.786 10 0 BCAERN O=S1(=O)CC(n2cc[nH]c2=S)C1 ZINC000307483185 352619979 /nfs/dbraw/zinc/61/99/79/352619979.db2.gz HBWPIVNLUCXGMM-UHFFFAOYSA-N 0 0 204.276 0.141 10 0 BCAERN O=C1CCN(c2cncc(F)c2)C(=O)C1 ZINC000300963678 352581351 /nfs/dbraw/zinc/58/13/51/352581351.db2.gz OBKNMQVABZKPMI-UHFFFAOYSA-N 0 0 208.192 0.917 10 0 BCAERN Cc1cc(N2C(=S)N=NC2N)nn1C ZINC000300993005 352582673 /nfs/dbraw/zinc/58/26/73/352582673.db2.gz VQVCCUUUFQPYEO-UHFFFAOYSA-N 0 0 210.266 0.180 10 0 BCAERN C[S@@](=O)C1(Cn2cnnc2Cl)CC1 ZINC000307540508 352644059 /nfs/dbraw/zinc/64/40/59/352644059.db2.gz WEDLPJQNBCMYIN-CYBMUJFWSA-N 0 0 219.697 0.843 10 0 BCAERN CN(C1=NC(=O)CS1)C1CCOCC1 ZINC000307540790 352645315 /nfs/dbraw/zinc/64/53/15/352645315.db2.gz NGBKCQYKPAESBA-UHFFFAOYSA-N 0 0 214.290 0.727 10 0 BCAERN Cn1ncc(C[C@H](O)[C@H]2CCSC2)n1 ZINC000307555539 352648482 /nfs/dbraw/zinc/64/84/82/352648482.db2.gz NPILSZORYGEWFH-CBAPKCEASA-N 0 0 213.306 0.472 10 0 BCAERN COC(=O)[C@@H](C)CC(C(C)=O)C(C)=O ZINC000044950556 352661215 /nfs/dbraw/zinc/66/12/15/352661215.db2.gz DIIPTRHCRHVEEI-LURJTMIESA-N 0 0 200.234 0.980 10 0 BCAERN O=C1C[C@@H](Nc2nc(Cl)ncc2F)CN1 ZINC000229240795 352664517 /nfs/dbraw/zinc/66/45/17/352664517.db2.gz TZMOAFXQLITPPR-SCSAIBSYSA-N 0 0 230.630 0.570 10 0 BCAERN CC1(C)CC[C@@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000122362847 352667218 /nfs/dbraw/zinc/66/72/18/352667218.db2.gz IBARRWFRZQAAJG-RKDXNWHRSA-N 0 0 224.304 0.817 10 0 BCAERN CC1(C)CC[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000122363363 352667358 /nfs/dbraw/zinc/66/73/58/352667358.db2.gz IBARRWFRZQAAJG-DTWKUNHWSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]1[NH2+]CCN(C(=O)C(F)(F)F)[C@@H]1C ZINC000307482647 352620231 /nfs/dbraw/zinc/62/02/31/352620231.db2.gz RIRSHUTWULUYKI-PHDIDXHHSA-N 0 0 210.199 0.758 10 0 BCAERN CNC(=S)N1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000307485543 352620705 /nfs/dbraw/zinc/62/07/05/352620705.db2.gz BBAUKTSVGKLEHN-FXQIFTODSA-N 0 0 200.307 0.193 10 0 BCAERN CO[C@@H]1COCC[C@H]1NC(=O)n1ccnc1 ZINC000307494137 352624752 /nfs/dbraw/zinc/62/47/52/352624752.db2.gz QVMMRLYZBFRUBN-RKDXNWHRSA-N 0 0 225.248 0.245 10 0 BCAERN Cn1cncc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000236076539 180778713 /nfs/dbraw/zinc/77/87/13/180778713.db2.gz RTNWYMZHWRTNHP-WPRPVWTQSA-N 0 0 223.276 0.311 10 0 BCAERN OCC1(O)CCN(c2nsnc2Cl)CC1 ZINC000307622131 352692352 /nfs/dbraw/zinc/69/23/52/352692352.db2.gz KMPNYHIJEYLBBQ-UHFFFAOYSA-N 0 0 249.723 0.515 10 0 BCAERN O=C1OCC[C@H]1N[C@H]1CCC2(C1)OCCO2 ZINC000307630226 352712389 /nfs/dbraw/zinc/71/23/89/352712389.db2.gz NTBXWFQMESDNON-DTWKUNHWSA-N 0 0 227.260 0.187 10 0 BCAERN CN(C)c1cn[nH]c(=O)c1Br ZINC000307637182 352725815 /nfs/dbraw/zinc/72/58/15/352725815.db2.gz YBXSGZWHRQKJHV-UHFFFAOYSA-N 0 0 218.054 0.598 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](O)C(=O)[O-])[C@@H](C)C1 ZINC000307637723 352726056 /nfs/dbraw/zinc/72/60/56/352726056.db2.gz XEWSDLJTJMIDOR-VGMNWLOBSA-N 0 0 201.266 0.552 10 0 BCAERN CS(=O)(=O)NCCOc1cccc(N)c1 ZINC000032015913 352740910 /nfs/dbraw/zinc/74/09/10/352740910.db2.gz CXQQEQHLVZPDBY-UHFFFAOYSA-N 0 0 230.289 0.197 10 0 BCAERN O=C(NC1CCSCC1)[C@H]1CCO1 ZINC000307659898 352745103 /nfs/dbraw/zinc/74/51/03/352745103.db2.gz CRXICABNANKLCL-MRVPVSSYSA-N 0 0 201.291 0.787 10 0 BCAERN C[C@H]1N[C@H](c2nc(Cl)cs2)NC1=O ZINC000307665154 352748823 /nfs/dbraw/zinc/74/88/23/352748823.db2.gz LHQZNYTWTUHIQB-WUJLRWPWSA-N 0 0 217.681 0.903 10 0 BCAERN CC(C)[C@@H](C)C(=O)NCC1(F)CNC1 ZINC000725273367 538105103 /nfs/dbraw/zinc/10/51/03/538105103.db2.gz XEYJPSFTDFDRNE-MRVPVSSYSA-N 0 0 202.273 0.706 10 0 BCAERN Cn1cnnc1CNC(=O)c1sccc1N ZINC000040335595 180793245 /nfs/dbraw/zinc/79/32/45/180793245.db2.gz ICWFUIOWWDMBQW-UHFFFAOYSA-N 0 0 237.288 0.389 10 0 BCAERN Cn1cnnc1CN1[C@@H]2CCC[C@H]1CC(=O)C2 ZINC000054601065 180793999 /nfs/dbraw/zinc/79/39/99/180793999.db2.gz CFGPDRFCKDBVKG-AOOOYVTPSA-N 0 0 234.303 0.901 10 0 BCAERN Cn1cnnc1CNc1nccnc1Cl ZINC000050421945 180795040 /nfs/dbraw/zinc/79/50/40/180795040.db2.gz HBILKHOXOBLHSL-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN Cn1cnnc1CNc1cc(Cl)ncn1 ZINC000050421941 180795158 /nfs/dbraw/zinc/79/51/58/180795158.db2.gz MTBIBXOTCYSHOE-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN O=S(=O)(C(F)F)N1Cc2c[nH]nc2C1 ZINC000307687244 352920267 /nfs/dbraw/zinc/92/02/67/352920267.db2.gz CYJSGFFTLALBTD-UHFFFAOYSA-N 0 0 223.204 0.278 10 0 BCAERN O=c1[nH]nc2c3c(nc(NC4CC4)n12)CCCC3 ZINC000057345984 187911526 /nfs/dbraw/zinc/91/15/26/187911526.db2.gz DXGMTYMOCVTBLZ-UHFFFAOYSA-N 0 0 245.286 0.871 10 0 BCAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1CC(C)(C)O ZINC000307699536 352975765 /nfs/dbraw/zinc/97/57/65/352975765.db2.gz KIWJMXBNMRIZLP-RKDXNWHRSA-N 0 0 215.293 0.942 10 0 BCAERN O=C(NC[C@@H]1CCCC12CC2)[C@@H]1COCCN1 ZINC000638805067 352978485 /nfs/dbraw/zinc/97/84/85/352978485.db2.gz DGGSYONTZHCEAD-QWRGUYRKSA-N 0 0 238.331 0.671 10 0 BCAERN Nc1ncc([C@H](O)c2csnn2)s1 ZINC000306176560 352988333 /nfs/dbraw/zinc/98/83/33/352988333.db2.gz WJUPLMFMPXBGRB-RXMQYKEDSA-N 0 0 214.275 0.659 10 0 BCAERN CC(C)C[C@@H]1NC(=O)C2(CCCC2)NC1=O ZINC000000014888 187923779 /nfs/dbraw/zinc/92/37/79/187923779.db2.gz GGDUYBVMZSUBIU-VIFPVBQESA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1C[C@H](NC(=O)C2([NH3+])CC2)CS1 ZINC000307693087 352962220 /nfs/dbraw/zinc/96/22/20/352962220.db2.gz VLZFTHZFXZORLL-BQBZGAKWSA-N 0 0 200.307 0.488 10 0 BCAERN O[C@@H]1CSC[C@@H]1Cc1csnn1 ZINC000306576274 353026218 /nfs/dbraw/zinc/02/62/18/353026218.db2.gz KHDHFTROQSGHPS-CAHLUQPWSA-N 0 0 202.304 0.805 10 0 BCAERN CC(C)(N)C(=O)N=S1(=O)CCCC1 ZINC000306315644 353003239 /nfs/dbraw/zinc/00/32/39/353003239.db2.gz WZUGRXKQTGYSEW-UHFFFAOYSA-N 0 0 204.295 0.512 10 0 BCAERN C[C@H]1CCN(C2=NC(=O)CS2)C[C@@H]1O ZINC000307148031 353058026 /nfs/dbraw/zinc/05/80/26/353058026.db2.gz PSRHKHMNBHMMLS-BQBZGAKWSA-N 0 0 214.290 0.319 10 0 BCAERN CC(=O)[N-]c1[o+]nn(C2CC2)c1C(C)=O ZINC000083251547 187949411 /nfs/dbraw/zinc/94/94/11/187949411.db2.gz DRGWHCNNTTWGND-UHFFFAOYSA-O 0 0 210.213 0.458 10 0 BCAERN O=S1(=O)CCN1Cc1cnc(Cl)s1 ZINC000307347458 353070057 /nfs/dbraw/zinc/07/00/57/353070057.db2.gz QBUKCXSBADJDID-UHFFFAOYSA-N 0 0 238.721 0.942 10 0 BCAERN CNc1ncccc1S(=O)(=O)N(C)C1CC1 ZINC000050651919 187953336 /nfs/dbraw/zinc/95/33/36/187953336.db2.gz IAPRYSXBTLNGQG-UHFFFAOYSA-N 0 0 241.316 0.906 10 0 BCAERN [NH3+][C@H]1CCC[C@H]1CNC(=O)C(F)(F)F ZINC000307118543 353055802 /nfs/dbraw/zinc/05/58/02/353055802.db2.gz QUFKWYBXXNPBRC-WDSKDSINSA-N 0 0 210.199 0.792 10 0 BCAERN Nc1ncn([S@](=O)C2CCCC2)n1 ZINC000307726439 353112084 /nfs/dbraw/zinc/11/20/84/353112084.db2.gz CYNRSCHUNRCYIL-CYBMUJFWSA-N 0 0 200.267 0.315 10 0 BCAERN Cn1ccc(C(=O)N[C@@H]2CCCCC[C@H]2O)n1 ZINC000231910768 538107934 /nfs/dbraw/zinc/10/79/34/538107934.db2.gz RXMQGHGWVSXBCA-MWLCHTKSSA-N 0 0 237.303 0.844 10 0 BCAERN CN1CCN(C)[C@@H](C(=O)c2ccoc2)C1 ZINC000226061432 353079513 /nfs/dbraw/zinc/07/95/13/353079513.db2.gz SPISHMLSUKWAGC-SNVBAGLBSA-N 0 0 208.261 0.708 10 0 BCAERN CNS(=O)(=O)Nc1ccc(Cl)nn1 ZINC000161157810 363202733 /nfs/dbraw/zinc/20/27/33/363202733.db2.gz FZAIOHKLKFYEDU-UHFFFAOYSA-N 0 0 222.657 0.006 10 0 BCAERN CC(=O)N[C@@H]1Cc2cccnc2C(=O)C1 ZINC000206053429 187991636 /nfs/dbraw/zinc/99/16/36/187991636.db2.gz QGYSCWFXOKTNRB-SECBINFHSA-N 0 0 204.229 0.715 10 0 BCAERN CC(=O)CSCC(=O)N[C@H]1C[C@@H]1C ZINC000336662392 187993414 /nfs/dbraw/zinc/99/34/14/187993414.db2.gz WGIHYDPBQHGYGH-XPUUQOCRSA-N 0 0 201.291 0.833 10 0 BCAERN CCOCc1nc(Cl)cc(NN)n1 ZINC000160029482 353100465 /nfs/dbraw/zinc/10/04/65/353100465.db2.gz VYTRWNZBTQAWNF-UHFFFAOYSA-N 0 0 202.645 0.952 10 0 BCAERN CC(=O)NC1CN(C(=O)C(=O)c2ccccc2)C1 ZINC000194704192 188005663 /nfs/dbraw/zinc/00/56/63/188005663.db2.gz CZWRUUVENCRNCQ-UHFFFAOYSA-N 0 0 246.266 0.216 10 0 BCAERN CC(C)/C=C/C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000193929636 188005913 /nfs/dbraw/zinc/00/59/13/188005913.db2.gz QIFYVOWSHPEBPW-ORAHPGNNSA-N 0 0 245.344 0.844 10 0 BCAERN CC(C)Cn1nc(C(N)=S)ccc1=O ZINC000082448216 188006411 /nfs/dbraw/zinc/00/64/11/188006411.db2.gz QHMTWZXIERRRJY-UHFFFAOYSA-N 0 0 211.290 0.534 10 0 BCAERN C[C@@H]1NC(=S)N(c2nccs2)C1=O ZINC000307747054 353125026 /nfs/dbraw/zinc/12/50/26/353125026.db2.gz XIPVVRUFWYYXGZ-BYPYZUCNSA-N 0 0 213.287 0.753 10 0 BCAERN O=C1C(Br)N=C2COCCN12 ZINC000536955003 323964301 /nfs/dbraw/zinc/96/43/01/323964301.db2.gz OLOGTSPMQBYMOL-UHFFFAOYSA-N 0 0 219.038 0.881 10 0 BCAERN CC(F)(F)C(=O)N[C@H]1CC[S@@](=O)C1 ZINC000307746682 353125366 /nfs/dbraw/zinc/12/53/66/353125366.db2.gz WBSGDQXTLURLHJ-VPROBKIXSA-N 0 0 211.233 0.279 10 0 BCAERN CC(C)(O)C(=O)N1CCCC[C@@H]1CO ZINC000232556919 353128684 /nfs/dbraw/zinc/12/86/84/353128684.db2.gz WFXULYZKLHUPEP-MRVPVSSYSA-N 0 0 201.266 0.131 10 0 BCAERN [NH3+]C1CN(Cc2ncc(Cl)s2)C1 ZINC000223103374 353136593 /nfs/dbraw/zinc/13/65/93/353136593.db2.gz IJLHNZBJSMAUKF-UHFFFAOYSA-N 0 0 203.698 0.939 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)C(C)(C)S(C)(=O)=O ZINC000344800823 353118555 /nfs/dbraw/zinc/11/85/55/353118555.db2.gz WLYDREHTHSEJLI-JGVFFNPUSA-N 0 0 249.332 0.103 10 0 BCAERN Cn1cnc2c1ncnc2NC[C@@H]1CCC[C@@H]1O ZINC000608092135 353119851 /nfs/dbraw/zinc/11/98/51/353119851.db2.gz LMXUURVPHUKUFT-IUCAKERBSA-N 0 0 247.302 0.936 10 0 BCAERN Cn1cnc2c1ncnc2NC[C@H]1CCC[C@H]1O ZINC000608092136 353120087 /nfs/dbraw/zinc/12/00/87/353120087.db2.gz LMXUURVPHUKUFT-RKDXNWHRSA-N 0 0 247.302 0.936 10 0 BCAERN C[C@H]1C[C@@H](C(=O)Cc2ccn(C)n2)CO1 ZINC000229385457 353143161 /nfs/dbraw/zinc/14/31/61/353143161.db2.gz BWJJHTXPAKTVBN-DTWKUNHWSA-N 0 0 208.261 0.957 10 0 BCAERN C[C@H]1C[C@H](C(=O)Cc2ccn(C)n2)CO1 ZINC000229385438 353143402 /nfs/dbraw/zinc/14/34/02/353143402.db2.gz BWJJHTXPAKTVBN-IUCAKERBSA-N 0 0 208.261 0.957 10 0 BCAERN CC(F)(F)c1noc(C[C@@]2(O)CCOC2)n1 ZINC000536956236 323967237 /nfs/dbraw/zinc/96/72/37/323967237.db2.gz VJFYFMKTMVMUOP-VIFPVBQESA-N 0 0 234.202 0.875 10 0 BCAERN Cn1cccc1[C@@]12CCS(=O)(=O)C[C@@H]1O2 ZINC000536957169 323967846 /nfs/dbraw/zinc/96/78/46/323967846.db2.gz BPVROSZJMJJXNI-UWVGGRQHSA-N 0 0 227.285 0.438 10 0 BCAERN Cn1ccc(Cn2ccc(=O)c(N)c2)n1 ZINC000133162915 538109342 /nfs/dbraw/zinc/10/93/42/538109342.db2.gz XWUMVXCOGQJCHA-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN Cc1c(N)ccc(=O)n1CCC[C@@H](C)O ZINC000308957990 538109640 /nfs/dbraw/zinc/10/96/40/538109640.db2.gz ZVZDQWIGPNTTNY-MRVPVSSYSA-N 0 0 210.277 0.900 10 0 BCAERN CCS(=O)(=O)CCC[C@@H](O)c1cn[nH]c1 ZINC000309065068 538110153 /nfs/dbraw/zinc/11/01/53/538110153.db2.gz YRRGMLXLHLJCCC-SECBINFHSA-N 0 0 232.305 0.658 10 0 BCAERN COc1ccncc1[C@@H](O)c1cn[nH]c1 ZINC000309035063 538110176 /nfs/dbraw/zinc/11/01/76/538110176.db2.gz FKWJNLFGFBKUJN-JTQLQIEISA-N 0 0 205.217 0.895 10 0 BCAERN Cn1nccc1CC[C@@H](O)c1cn[nH]c1 ZINC000309093380 538110360 /nfs/dbraw/zinc/11/03/60/538110360.db2.gz FTGVLFQEPNIFCP-SNVBAGLBSA-N 0 0 206.249 0.809 10 0 BCAERN COc1cccnc1[C@@H](O)c1cn[nH]c1 ZINC000309127249 538110422 /nfs/dbraw/zinc/11/04/22/538110422.db2.gz WUDNSWUFQZZPBX-JTQLQIEISA-N 0 0 205.217 0.895 10 0 BCAERN COc1cncc([C@@H](O)c2cn[nH]c2)c1 ZINC000309120023 538110529 /nfs/dbraw/zinc/11/05/29/538110529.db2.gz SUVUXFYTFKAMPW-SNVBAGLBSA-N 0 0 205.217 0.895 10 0 BCAERN Nc1cccc2c1ccn2C[C@@H](O)CO ZINC000122081399 538110540 /nfs/dbraw/zinc/11/05/40/538110540.db2.gz WBYLSXKKWFSIHX-MRVPVSSYSA-N 0 0 206.245 0.577 10 0 BCAERN CCOC(=O)c1noc(-c2cn(C)nn2)n1 ZINC000309155575 538110564 /nfs/dbraw/zinc/11/05/64/538110564.db2.gz YGSVFBQUFZNTDB-UHFFFAOYSA-N 0 0 223.192 0.042 10 0 BCAERN Nc1cccc2c1ccn2C[C@H](O)CO ZINC000122081237 538110591 /nfs/dbraw/zinc/11/05/91/538110591.db2.gz WBYLSXKKWFSIHX-QMMMGPOBSA-N 0 0 206.245 0.577 10 0 BCAERN FC(F)(F)Cc1nc(-c2nc[nH]n2)no1 ZINC000061844421 180886380 /nfs/dbraw/zinc/88/63/80/180886380.db2.gz JAVFVWZKLGUYBH-UHFFFAOYSA-N 0 0 219.126 0.960 10 0 BCAERN C[C@@H]1C(=O)NCCN1c1csc(C=O)c1 ZINC000160556555 538111553 /nfs/dbraw/zinc/11/15/53/538111553.db2.gz OJDKSDQNOOFTBK-SSDOTTSWSA-N 0 0 224.285 0.885 10 0 BCAERN C[C@@H]1C[C@H](C)[C@@H](C)N(S(N)(=O)=O)C1 ZINC000229471652 353270550 /nfs/dbraw/zinc/27/05/50/353270550.db2.gz VJLVRRQKFODUPX-GJMOJQLCSA-N 0 0 206.311 0.556 10 0 BCAERN N[C@@H](C(=O)NC1COC1)c1cccs1 ZINC000134064811 353259719 /nfs/dbraw/zinc/25/97/19/353259719.db2.gz XUKBQKFFKYMTIH-MRVPVSSYSA-N 0 0 212.274 0.263 10 0 BCAERN C[C@@H]1CN(C(=O)C(F)(F)F)CC[C@H]1O ZINC000127104875 353260893 /nfs/dbraw/zinc/26/08/93/353260893.db2.gz DHEZJRQAABKYBF-PHDIDXHHSA-N 0 0 211.183 0.778 10 0 BCAERN C/C=C\C[C@H](CO)NC(=O)[C@H](C)COC ZINC000354234606 188235743 /nfs/dbraw/zinc/23/57/43/188235743.db2.gz INPWXHFBUXFFJH-BYIQDMNASA-N 0 0 215.293 0.712 10 0 BCAERN N#Cc1cnnc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)c1 ZINC000398870772 353294341 /nfs/dbraw/zinc/29/43/41/353294341.db2.gz UUJRLSFPFCWVKZ-SRVKXCTJSA-N 0 0 244.298 0.945 10 0 BCAERN CC(=O)N1C(=O)NC(=O)[C@@]1(C)c1ccco1 ZINC000005179331 188269191 /nfs/dbraw/zinc/26/91/91/188269191.db2.gz IIVIMVJGBKYBGD-SNVBAGLBSA-N 0 0 222.200 0.593 10 0 BCAERN CC(=O)c1c(C)[n+]([O-])c2ccc(F)cc2[n+]1[O-] ZINC000001663178 188274065 /nfs/dbraw/zinc/27/40/65/188274065.db2.gz YVBXVPOFALFCAH-UHFFFAOYSA-N 0 0 236.202 0.757 10 0 BCAERN CC(C)[C@H](C)NC(=O)C1=NNC(=O)CC1 ZINC000035149873 188275871 /nfs/dbraw/zinc/27/58/71/188275871.db2.gz QNBYDRMEPVGDNJ-ZETCQYMHSA-N 0 0 211.265 0.413 10 0 BCAERN CC(=O)NCC[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297803 188277753 /nfs/dbraw/zinc/27/77/53/188277753.db2.gz ATJAYPXIRHTAIW-SECBINFHSA-N 0 0 214.265 0.062 10 0 BCAERN CC(C)N(CCO)C(=O)c1cc(N)c[nH]1 ZINC000036863566 188278413 /nfs/dbraw/zinc/27/84/13/188278413.db2.gz UJLGPMCBKZFZEO-UHFFFAOYSA-N 0 0 211.265 0.440 10 0 BCAERN COc1ccc(Cn2ccc(=O)[nH]c2=O)cc1N ZINC000020434655 188282499 /nfs/dbraw/zinc/28/24/99/188282499.db2.gz FVBVZFMJBPBZBI-UHFFFAOYSA-N 0 0 247.254 0.176 10 0 BCAERN CC(C)(O)C[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501881 188286353 /nfs/dbraw/zinc/28/63/53/188286353.db2.gz PNIGAOPMQVRSKP-IUCAKERBSA-N 0 0 215.293 0.990 10 0 BCAERN CC(C)NC(=O)[C@H](C)[N@H+](CCC(=O)[O-])C1CC1 ZINC000037593431 188287234 /nfs/dbraw/zinc/28/72/34/188287234.db2.gz OLZRYFJXAOZNGA-VIFPVBQESA-N 0 0 242.319 0.839 10 0 BCAERN Cn1ncc(N)c1C(=O)NCC(C)(C)C ZINC000075910342 188289407 /nfs/dbraw/zinc/28/94/07/188289407.db2.gz SFSRKUWVEZRGPZ-UHFFFAOYSA-N 0 0 210.281 0.778 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCC(CC(N)=O)CC1 ZINC000042429814 188293851 /nfs/dbraw/zinc/29/38/51/188293851.db2.gz AGVFUWHWXWFUCS-LLVKDONJSA-N 0 0 242.319 0.683 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)c1ccon1 ZINC000084228510 188297420 /nfs/dbraw/zinc/29/74/20/188297420.db2.gz ZBTYHNINQCZDHE-IONNQARKSA-N 0 0 210.233 0.565 10 0 BCAERN COCc1c(CO)nnn1-c1ccc(OC)cc1 ZINC000045892404 188297995 /nfs/dbraw/zinc/29/79/95/188297995.db2.gz QJJBYVZZTSOYFZ-UHFFFAOYSA-N 0 0 249.270 0.915 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)OC(C)(C)C ZINC000049373399 188299164 /nfs/dbraw/zinc/29/91/64/188299164.db2.gz SPKDJFPBBAFEMW-MRVPVSSYSA-N 0 0 231.292 0.869 10 0 BCAERN CCNc1cccc(C(=O)N2CC[C@H](O)C2)n1 ZINC000061713928 188302507 /nfs/dbraw/zinc/30/25/07/188302507.db2.gz FZCCZDQYGHKFEM-VIFPVBQESA-N 0 0 235.287 0.720 10 0 BCAERN O=C([O-])[C@]1([NH+]2CCNCC2)CCCSC1 ZINC000061576694 188302764 /nfs/dbraw/zinc/30/27/64/188302764.db2.gz JDXFVVLJYLVJJD-JTQLQIEISA-N 0 0 230.333 0.242 10 0 BCAERN Cn1ccc(C(=O)N2CCC[C@H]2CCCO)n1 ZINC000225907648 538114607 /nfs/dbraw/zinc/11/46/07/538114607.db2.gz JKHJBBCIIJJOPI-JTQLQIEISA-N 0 0 237.303 0.797 10 0 BCAERN CC(C)N1C(=O)C[C@@H]([NH2+]C[C@H](C)N(C)C)C1=O ZINC000103119308 188323985 /nfs/dbraw/zinc/32/39/85/188323985.db2.gz ZCOIUQKYLUQLBZ-VHSXEESVSA-N 0 0 241.335 0.062 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(F)cc2[O-])C[C@H]1[NH3+] ZINC000235645535 188309873 /nfs/dbraw/zinc/30/98/73/188309873.db2.gz MQHRRJSZCQZVDX-OIBJUYFYSA-N 0 0 238.262 0.951 10 0 BCAERN COc1ccc(O[C@@H](CC[NH3+])C(=O)[O-])cc1 ZINC000077338163 188310813 /nfs/dbraw/zinc/31/08/13/188310813.db2.gz HSWDENQARQERIC-JTQLQIEISA-N 0 0 225.244 0.876 10 0 BCAERN CCC1(NC(=O)[C@H]2CNC(=O)C2)CCC1 ZINC000128977619 188318260 /nfs/dbraw/zinc/31/82/60/188318260.db2.gz VNZZXCGEGAQSHJ-MRVPVSSYSA-N 0 0 210.277 0.571 10 0 BCAERN N[C@H](CO)c1noc([C@@H]2CCCS2)n1 ZINC000129729937 353326688 /nfs/dbraw/zinc/32/66/88/353326688.db2.gz AGPAETMJVOKREK-RITPCOANSA-N 0 0 215.278 0.630 10 0 BCAERN CC(C)C[C@@H](NC(=O)[C@@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000104216405 188324327 /nfs/dbraw/zinc/32/43/27/188324327.db2.gz ZRTUBAQKGQNXHV-OPRDCNLKSA-N 0 0 242.319 0.457 10 0 BCAERN CC(C)[C@H](NC(=O)N(C)CC[NH+](C)C)C(=O)[O-] ZINC000104204287 188324335 /nfs/dbraw/zinc/32/43/35/188324335.db2.gz FPHBFAZWQNORSR-VIFPVBQESA-N 0 0 245.323 0.299 10 0 BCAERN CC(C)C[C@H](NC(=O)[C@@H]1C[NH2+]C[C@@H]1C)C(=O)[O-] ZINC000111270307 188327213 /nfs/dbraw/zinc/32/72/13/188327213.db2.gz ZRTUBAQKGQNXHV-AEJSXWLSSA-N 0 0 242.319 0.457 10 0 BCAERN OCCCC[C@H]1COCCC12OCCO2 ZINC000112934048 188327583 /nfs/dbraw/zinc/32/75/83/188327583.db2.gz KFRZPPIBKXIFHI-JTQLQIEISA-N 0 0 216.277 0.929 10 0 BCAERN CNc1ccc(C(=O)N(C)C2CC2)nn1 ZINC000050747451 188329421 /nfs/dbraw/zinc/32/94/21/188329421.db2.gz LKUYAVGCYAYJEY-UHFFFAOYSA-N 0 0 206.249 0.753 10 0 BCAERN COC(=O)C(=O)N1CCC[C@H]2CCC[C@H]21 ZINC000165500054 353365597 /nfs/dbraw/zinc/36/55/97/353365597.db2.gz KJHMXICCMGIDRP-RKDXNWHRSA-N 0 0 211.261 0.951 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)c(C)nn1 ZINC000135603310 538115745 /nfs/dbraw/zinc/11/57/45/538115745.db2.gz QEGPSZPXJHGQMW-ZYHUDNBSSA-N 0 0 249.314 0.984 10 0 BCAERN CC(=O)N(C)C[C@H](O)c1ccc(O)cc1 ZINC000011638205 188339287 /nfs/dbraw/zinc/33/92/87/188339287.db2.gz YTQKDQMKUOHZJS-NSHDSACASA-N 0 0 209.245 0.904 10 0 BCAERN NC(=O)c1cccc(OC2COC2)c1N ZINC000165590954 353397640 /nfs/dbraw/zinc/39/76/40/353397640.db2.gz VRBRTMHDXGVLMP-UHFFFAOYSA-N 0 0 208.217 0.145 10 0 BCAERN CCN(C)C(=O)N(C)CC1(O)CCOCC1 ZINC000167152028 133966349 /nfs/dbraw/zinc/96/63/49/133966349.db2.gz KSTPXVGZUGWXEN-UHFFFAOYSA-N 0 0 230.308 0.531 10 0 BCAERN COC(=O)C(=O)N1CC[C@@H]2CCCC[C@H]21 ZINC000165517569 353378227 /nfs/dbraw/zinc/37/82/27/353378227.db2.gz VDTRYTZIRLJNSV-DTWKUNHWSA-N 0 0 211.261 0.951 10 0 BCAERN CSc1ncc(S(C)(=O)=O)c(N)n1 ZINC000082366380 188351326 /nfs/dbraw/zinc/35/13/26/188351326.db2.gz ZCCRSXNNABEAIM-UHFFFAOYSA-N 0 0 219.291 0.184 10 0 BCAERN CC1(CNC(=S)NN)CCOCC1 ZINC000232802167 353509079 /nfs/dbraw/zinc/50/90/79/353509079.db2.gz OWMJZLGADZHTIE-UHFFFAOYSA-N 0 0 203.311 0.141 10 0 BCAERN O=C1CN(CC(F)(F)C(F)F)C(=O)N1 ZINC000230685404 353522780 /nfs/dbraw/zinc/52/27/80/353522780.db2.gz YPGKVZJOPYUFKQ-UHFFFAOYSA-N 0 0 214.118 0.439 10 0 BCAERN Cc1nn(C)c(Cl)c1COC1C[NH2+]C1 ZINC000135138574 353536110 /nfs/dbraw/zinc/53/61/10/353536110.db2.gz MVUCNJARTZJFRB-UHFFFAOYSA-N 0 0 215.684 0.870 10 0 BCAERN Cn1cc(Sc2nn(C)cc2N)cn1 ZINC000231666615 353642409 /nfs/dbraw/zinc/64/24/09/353642409.db2.gz RLKBCESYCYJHTA-UHFFFAOYSA-N 0 0 209.278 0.887 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCc2cnn(C)c2)O1 ZINC000178140511 366099532 /nfs/dbraw/zinc/09/95/32/366099532.db2.gz PVEWRFFVNCXZRJ-WPRPVWTQSA-N 0 0 223.276 0.604 10 0 BCAERN Nc1nc(Br)n(CCCF)n1 ZINC000231802681 353662067 /nfs/dbraw/zinc/66/20/67/353662067.db2.gz DKXYSQTYDJUOKY-UHFFFAOYSA-N 0 0 223.049 0.982 10 0 BCAERN CN(CC(F)(F)F)[C@@H]1COCC[C@H]1O ZINC000252430154 363244609 /nfs/dbraw/zinc/24/46/09/363244609.db2.gz YKARJEMXFIUMRH-RNFRBKRXSA-N 0 0 213.199 0.630 10 0 BCAERN CCOC(=O)C(O)=C1CC(C)(C)OC1=O ZINC000606303500 353859326 /nfs/dbraw/zinc/85/93/26/353859326.db2.gz NLFMUHDYODMECI-LURJTMIESA-N 0 0 214.217 0.460 10 0 BCAERN CO[C@@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000014962942 363283465 /nfs/dbraw/zinc/28/34/65/363283465.db2.gz MBNZXGFEXJLTGC-BBBLOLIVSA-N 0 0 232.232 0.243 10 0 BCAERN CNC(=O)CCN[C@H](C)c1ncc(C)o1 ZINC000230646194 363315874 /nfs/dbraw/zinc/31/58/74/363315874.db2.gz PQXSKYBNHFWCAG-MRVPVSSYSA-N 0 0 211.265 0.770 10 0 BCAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])CCOC[C@H]1C ZINC000301020523 363336974 /nfs/dbraw/zinc/33/69/74/363336974.db2.gz NKTCBZKJPPZIDK-WEDXCCLWSA-N 0 0 201.266 0.851 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2cc(C)n(C)n2)C1 ZINC000344702029 354352219 /nfs/dbraw/zinc/35/22/19/354352219.db2.gz FIFPDEUTTZFHJF-NEPJUHHUSA-N 0 0 239.319 0.310 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2cc(C)n(C)n2)C1 ZINC000344702038 354352339 /nfs/dbraw/zinc/35/23/39/354352339.db2.gz FIFPDEUTTZFHJF-VXGBXAGGSA-N 0 0 239.319 0.310 10 0 BCAERN Cc1ncoc1C(=O)N1CCOC[C@@H]1C ZINC000334685331 354431433 /nfs/dbraw/zinc/43/14/33/354431433.db2.gz YGVLMJWZBHXLFK-ZETCQYMHSA-N 0 0 210.233 0.844 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCCNC1=O)C1CCC1 ZINC000334750047 354475224 /nfs/dbraw/zinc/47/52/24/354475224.db2.gz AGXCANMMHMWYAB-PSASIEDQSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCCNC1=O)C1CCC1 ZINC000334750048 354475527 /nfs/dbraw/zinc/47/55/27/354475527.db2.gz AGXCANMMHMWYAB-WCBMZHEXSA-N 0 0 224.304 0.817 10 0 BCAERN CCc1nnc(CN(C)[C@H](CC)CO)n1C ZINC000345888716 354797754 /nfs/dbraw/zinc/79/77/54/354797754.db2.gz PTSHZGMLASTZLZ-SECBINFHSA-N 0 0 226.324 0.580 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000040472251 358491168 /nfs/dbraw/zinc/49/11/68/358491168.db2.gz QQQSSQDBJDCNSD-IUCAKERBSA-N 0 0 228.292 0.580 10 0 BCAERN Cc1cc(C(=O)N2CC(=O)CC2(C)C)n(C)n1 ZINC000335948063 134021089 /nfs/dbraw/zinc/02/10/89/134021089.db2.gz WSGRQQSGTIIIDE-UHFFFAOYSA-N 0 0 235.287 0.922 10 0 BCAERN CO[C@@H]1CN(c2nccnc2C(C)C)C[C@H]1O ZINC000413310402 191371501 /nfs/dbraw/zinc/37/15/01/191371501.db2.gz CPVQPKOUVNROCN-NXEZZACHSA-N 0 0 237.303 0.796 10 0 BCAERN Cc1cc(CO)cc(S(N)(=O)=O)c1C ZINC000084152239 355304848 /nfs/dbraw/zinc/30/48/48/355304848.db2.gz PZVRZEYONJXPOU-UHFFFAOYSA-N 0 0 215.274 0.443 10 0 BCAERN O=C(N[C@H]1CC=CCC1)[C@H]1COCCN1 ZINC000084067262 355279124 /nfs/dbraw/zinc/27/91/24/355279124.db2.gz CCZSPIQEEWTBJO-VHSXEESVSA-N 0 0 210.277 0.200 10 0 BCAERN O=C(Nc1c(O)cccc1F)[C@@H]1CNC(=O)C1 ZINC000608365509 355379202 /nfs/dbraw/zinc/37/92/02/355379202.db2.gz LJEFSLFCLZUGAG-LURJTMIESA-N 0 0 238.218 0.606 10 0 BCAERN CO[C@@H](C)Cn1cnc(Cl)c(N)c1=O ZINC000166283179 355351834 /nfs/dbraw/zinc/35/18/34/355351834.db2.gz RSGSUFVMQUYAPK-YFKPBYRVSA-N 0 0 217.656 0.514 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)C[C@H](O)C(C)(C)C ZINC000379490331 358497720 /nfs/dbraw/zinc/49/77/20/358497720.db2.gz PFDXNRVXIUDXEJ-SFYZADRCSA-N 0 0 203.282 0.798 10 0 BCAERN CC(C)Nc1ncnc(N2CCOCC2)c1N ZINC000040708019 535292548 /nfs/dbraw/zinc/29/25/48/535292548.db2.gz JTCKMIGBNPAELC-UHFFFAOYSA-N 0 0 237.307 0.716 10 0 BCAERN NC(=O)[C@H]1CCCN1Cc1nnsc1Cl ZINC000035163493 355861419 /nfs/dbraw/zinc/86/14/19/355861419.db2.gz KYPCPTRFYBKZKS-ZCFIWIBFSA-N 0 0 246.723 0.641 10 0 BCAERN NC(=O)C1(c2cnc(Br)cn2)CC1 ZINC000095803032 181215677 /nfs/dbraw/zinc/21/56/77/181215677.db2.gz SDNDHQPQQUGZPI-UHFFFAOYSA-N 0 0 242.076 0.756 10 0 BCAERN NC(=O)C1CCN(C(=O)c2ncccc2O)CC1 ZINC000037760390 181216132 /nfs/dbraw/zinc/21/61/32/181216132.db2.gz MRXUMJYOPSIXKF-UHFFFAOYSA-N 0 0 249.270 0.125 10 0 BCAERN NC(=O)C1CCN(C(=O)c2cccc(N)c2)CC1 ZINC000019260008 181216740 /nfs/dbraw/zinc/21/67/40/181216740.db2.gz VILCFNSTIWNKMT-UHFFFAOYSA-N 0 0 247.298 0.606 10 0 BCAERN COC[C@H](C)NC(=O)C1CCC(=O)CC1 ZINC000608762912 355981403 /nfs/dbraw/zinc/98/14/03/355981403.db2.gz ZUTZQCMNXMPHIV-QMMMGPOBSA-N 0 0 213.277 0.897 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@H](C)[C@H]1C ZINC000167410648 355992697 /nfs/dbraw/zinc/99/26/97/355992697.db2.gz PEKXLTWRPUCTAL-IVZWLZJFSA-N 0 0 215.293 0.905 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc(F)c(F)c1 ZINC000021956155 181235182 /nfs/dbraw/zinc/23/51/82/181235182.db2.gz DXCSIULWXYKLEX-UHFFFAOYSA-N 0 0 200.188 0.540 10 0 BCAERN NC(=O)CNc1ccc(C(N)=S)cc1F ZINC000036887121 181236686 /nfs/dbraw/zinc/23/66/86/181236686.db2.gz MDWBBRVCPQQVKZ-UHFFFAOYSA-N 0 0 227.264 0.357 10 0 BCAERN NC(=O)CNc1ccccc1C(N)=S ZINC000020075798 181236810 /nfs/dbraw/zinc/23/68/10/181236810.db2.gz HODUVEBPBWNYIG-UHFFFAOYSA-N 0 0 209.274 0.218 10 0 BCAERN NC(=O)CNc1cc(Cl)ccc1C(N)=S ZINC000062787888 181237070 /nfs/dbraw/zinc/23/70/70/181237070.db2.gz JTOADUNKTQGZTL-UHFFFAOYSA-N 0 0 243.719 0.871 10 0 BCAERN NC(=O)CNc1cc2ccccc2c(=O)[nH]1 ZINC000037757126 181237119 /nfs/dbraw/zinc/23/71/19/181237119.db2.gz QQCCWKZXYMZVQR-UHFFFAOYSA-N 0 0 217.228 0.425 10 0 BCAERN NC(=O)CNc1c(N)ccc(F)c1F ZINC000053163413 181237182 /nfs/dbraw/zinc/23/71/82/181237182.db2.gz WSYNAHDWSANNJA-UHFFFAOYSA-N 0 0 201.176 0.444 10 0 BCAERN NC(=O)CSc1nc2sccc2c(N)n1 ZINC000049932195 181240876 /nfs/dbraw/zinc/24/08/76/181240876.db2.gz LGIDIEAXMLVIHZ-UHFFFAOYSA-N 0 0 240.313 0.851 10 0 BCAERN NC(=O)CCNc1c(F)cc(N)cc1F ZINC000038040130 181225957 /nfs/dbraw/zinc/22/59/57/181225957.db2.gz AKXWIUUPYRVWTQ-UHFFFAOYSA-N 0 0 215.203 0.834 10 0 BCAERN NC(=O)CCNc1ccc2c(c1)OCO2 ZINC000036924259 181226796 /nfs/dbraw/zinc/22/67/96/181226796.db2.gz YLVGNYRZQYQUFZ-UHFFFAOYSA-N 0 0 208.217 0.703 10 0 BCAERN NC(=O)CC[S@@](=O)c1ccc(F)cc1N ZINC000088064402 181228045 /nfs/dbraw/zinc/22/80/45/181228045.db2.gz CXJPLVRWMDXJOF-HNNXBMFYSA-N 0 0 230.264 0.391 10 0 BCAERN NC(=O)CC[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000075423298 181228078 /nfs/dbraw/zinc/22/80/78/181228078.db2.gz BBUJGGQUSKNINS-JTQLQIEISA-N 0 0 236.271 0.495 10 0 BCAERN NC(=O)CN(c1ccc(N)cn1)C1CCCC1 ZINC000042428283 181228963 /nfs/dbraw/zinc/22/89/63/181228963.db2.gz YLBJEVDJPUEYTP-UHFFFAOYSA-N 0 0 234.303 0.898 10 0 BCAERN NC(=O)CN(c1ccc(N)nc1)C1CCCC1 ZINC000042428131 181229529 /nfs/dbraw/zinc/22/95/29/181229529.db2.gz WEQPFKGOZOKVQD-UHFFFAOYSA-N 0 0 234.303 0.898 10 0 BCAERN NC(=O)CN(Cc1cccc(N)c1)CC(F)F ZINC000037756130 181229855 /nfs/dbraw/zinc/22/98/55/181229855.db2.gz XLCLKIUSHHTRIF-UHFFFAOYSA-N 0 0 243.257 0.821 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NC1CCCCCCC1 ZINC000037622946 181241866 /nfs/dbraw/zinc/24/18/66/181241866.db2.gz WQHOFWUPPLALMB-SNVBAGLBSA-N 0 0 241.335 0.418 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NCCC1CCCCC1 ZINC000037740264 181241869 /nfs/dbraw/zinc/24/18/69/181241869.db2.gz VPNFAVVURFHBBW-SNVBAGLBSA-N 0 0 241.335 0.276 10 0 BCAERN NC(=O)C[C@H]1CC(c2ccc(O)cc2)=NO1 ZINC000035567337 181244890 /nfs/dbraw/zinc/24/48/90/181244890.db2.gz SLUQAYLMKYXVPU-SECBINFHSA-N 0 0 220.228 0.761 10 0 BCAERN NC(=O)Cc1cc(=O)oc2cc(N)ccc12 ZINC000090586113 181246088 /nfs/dbraw/zinc/24/60/88/181246088.db2.gz NTQCWVJNMKBKFB-UHFFFAOYSA-N 0 0 218.212 0.403 10 0 BCAERN CCn1c(C)nnc1CN1C[C@@H](C)[C@@H](O)C1 ZINC000351821228 356090791 /nfs/dbraw/zinc/09/07/91/356090791.db2.gz GZJUISBJTYLJTJ-SCZZXKLOSA-N 0 0 224.308 0.419 10 0 BCAERN NC(=O)Cn1ccc(=O)c2cccc(F)c21 ZINC000040174641 181248624 /nfs/dbraw/zinc/24/86/24/181248624.db2.gz JWXLKBSZVYHAHX-UHFFFAOYSA-N 0 0 220.203 0.626 10 0 BCAERN NC(=O)Cn1cc(N[C@@H]2C[C@@H]3CC=C[C@H]23)cn1 ZINC000037293017 181248816 /nfs/dbraw/zinc/24/88/16/181248816.db2.gz FPDGNBYZUIEDPU-INTQDDNPSA-N 0 0 232.287 0.745 10 0 BCAERN NC(=O)NC(=O)CCSc1ncccc1N ZINC000037190570 181254065 /nfs/dbraw/zinc/25/40/65/181254065.db2.gz GIOLWILTNINETN-UHFFFAOYSA-N 0 0 240.288 0.341 10 0 BCAERN NC(=O)NC(=O)c1ccc(Br)o1 ZINC000001591988 181255595 /nfs/dbraw/zinc/25/55/95/181255595.db2.gz KAWFUNANWRHZDH-UHFFFAOYSA-N 0 0 233.021 0.851 10 0 BCAERN NC(=O)NC(=O)CSc1ccc(F)cc1N ZINC000037195212 181255844 /nfs/dbraw/zinc/25/58/44/181255844.db2.gz UEILXORYBWMLPW-UHFFFAOYSA-N 0 0 243.263 0.695 10 0 BCAERN NC(=O)NC(=O)CSc1ccccc1N ZINC000006257833 181256060 /nfs/dbraw/zinc/25/60/60/181256060.db2.gz BQKCBPFHKKTLNF-UHFFFAOYSA-N 0 0 225.273 0.556 10 0 BCAERN NC(=O)N1CCSC(C(F)(F)F)=N1 ZINC000196316349 181251613 /nfs/dbraw/zinc/25/16/13/181251613.db2.gz QEFWSIWMPPNACM-UHFFFAOYSA-N 0 0 213.184 0.990 10 0 BCAERN NC(=O)N[C@@H]1CCN(c2ccccc2)C1 ZINC000106510501 181260168 /nfs/dbraw/zinc/26/01/68/181260168.db2.gz OLNWZTGPJAMPKE-SECBINFHSA-N 0 0 205.261 0.934 10 0 BCAERN NC(=O)[C@@H](NC[C@H]1CCCO1)c1cccnc1 ZINC000037943150 181265054 /nfs/dbraw/zinc/26/50/54/181265054.db2.gz QPOMDOBTRYYRML-MNOVXSKESA-N 0 0 235.287 0.377 10 0 BCAERN NC(=O)[C@@H](O)c1cc(Cl)ccc1F ZINC000077297667 181266768 /nfs/dbraw/zinc/26/67/68/181266768.db2.gz XHCXCWJBTAAADG-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN NC(=O)[C@@H]1CCCN1CCOc1ccccc1N ZINC000036671497 181268670 /nfs/dbraw/zinc/26/86/70/181268670.db2.gz FSCBBQBCGICCHP-NSHDSACASA-N 0 0 249.314 0.597 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(N)cn1 ZINC000020294130 181270876 /nfs/dbraw/zinc/27/08/76/181270876.db2.gz IXOZRZXHKQOREW-QMMMGPOBSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)[C@@H]1CC=CCC1 ZINC000091779165 181271841 /nfs/dbraw/zinc/27/18/41/181271841.db2.gz WAWPEFYHLNHVDX-ZJUUUORDSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@@H]1C[C@@H](F)CN1C[C@@H]1CCCO1 ZINC000339185169 181274853 /nfs/dbraw/zinc/27/48/53/181274853.db2.gz VPEWEKLKRLJBEH-VGMNWLOBSA-N 0 0 216.256 0.063 10 0 BCAERN N[C@@H](CO)c1noc([C@@H]2CCCS2)n1 ZINC000129730376 356465121 /nfs/dbraw/zinc/46/51/21/356465121.db2.gz AGPAETMJVOKREK-WDSKDSINSA-N 0 0 215.278 0.630 10 0 BCAERN CCC(F)(F)CN1C[C@@H](O)C[C@@H]1CO ZINC000639556708 356461384 /nfs/dbraw/zinc/46/13/84/356461384.db2.gz YCZVECSMJOEECO-SFYZADRCSA-N 0 0 209.236 0.459 10 0 BCAERN NC(=O)[C@H](N)c1ccc(Br)s1 ZINC000048701898 181276867 /nfs/dbraw/zinc/27/68/67/181276867.db2.gz QYOATGBRUJQCTB-RXMQYKEDSA-N 0 0 235.106 0.996 10 0 BCAERN NC(=O)[C@H](O)c1ccc(Br)cc1 ZINC000039134957 181278340 /nfs/dbraw/zinc/27/83/40/181278340.db2.gz SDCWNZRNYDRILA-SSDOTTSWSA-N 0 0 230.061 0.968 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)c1ccc(N)cc1 ZINC000020293992 181282817 /nfs/dbraw/zinc/28/28/17/181282817.db2.gz PHFMFJMEQJFABB-SNVBAGLBSA-N 0 0 233.271 0.359 10 0 BCAERN CC1(C)CCN(C(=O)[C@H]2COCCN2)C1 ZINC000087253557 535315108 /nfs/dbraw/zinc/31/51/08/535315108.db2.gz DCMKHBKUGHBBHV-SECBINFHSA-N 0 0 212.293 0.233 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CCCN(N)C1 ZINC000022007362 356557493 /nfs/dbraw/zinc/55/74/93/356557493.db2.gz BXHWWPNRUOHACS-MRVPVSSYSA-N 0 0 200.282 0.914 10 0 BCAERN COC[C@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250459656 363492521 /nfs/dbraw/zinc/49/25/21/363492521.db2.gz KHFHARUROYHGIT-UTINFBMNSA-N 0 0 213.277 0.156 10 0 BCAERN NC(=O)c1cc(-n2ccnc2)ccc1N ZINC000041046069 181287059 /nfs/dbraw/zinc/28/70/59/181287059.db2.gz WRBMHCZRMKCDEH-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN CCOc1nccnc1N1CCO[C@@H](CO)C1 ZINC000541899203 324992413 /nfs/dbraw/zinc/99/24/13/324992413.db2.gz WYZLFHXVXVMHMI-SECBINFHSA-N 0 0 239.275 0.073 10 0 BCAERN CC1(C)CC[C@H](CN2CCO[C@H](CO)C2)O1 ZINC000166290104 535325420 /nfs/dbraw/zinc/32/54/20/535325420.db2.gz NYGGEKYNTKLBSM-MNOVXSKESA-N 0 0 229.320 0.637 10 0 BCAERN CCN1C(=O)c2cc(N)ccc2S1(=O)=O ZINC000052125862 538470378 /nfs/dbraw/zinc/47/03/78/538470378.db2.gz OZHSTCZOTQFRKH-UHFFFAOYSA-N 0 0 226.257 0.433 10 0 BCAERN CC(C)(C(N)=S)N1CCCS1(=O)=O ZINC000040350156 356649061 /nfs/dbraw/zinc/64/90/61/356649061.db2.gz GJGXLZZTALNMEY-UHFFFAOYSA-N 0 0 222.335 0.087 10 0 BCAERN C[C@H]1C[NH2+]CCN1c1cc(C(=O)[O-])ccn1 ZINC000675051622 538474824 /nfs/dbraw/zinc/47/48/24/538474824.db2.gz PNNFOLXLUVQFSA-QMMMGPOBSA-N 0 0 221.260 0.578 10 0 BCAERN C[C@@H]1C[C@@H](CS(N)(=O)=O)C[C@H](C)O1 ZINC000675055560 538475604 /nfs/dbraw/zinc/47/56/04/538475604.db2.gz WJSFDVOXWYBERL-RNLVFQAGSA-N 0 0 207.295 0.479 10 0 BCAERN [NH3+][C@@H](CO)c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056020 538476896 /nfs/dbraw/zinc/47/68/96/538476896.db2.gz IFJARKNYIUVBRB-LURJTMIESA-N 0 0 221.216 0.253 10 0 BCAERN CCOC(=O)[C@@H]1CC[C@@H](C(=O)N(C)C)CN1 ZINC000675056567 538478650 /nfs/dbraw/zinc/47/86/50/538478650.db2.gz SAOVTKQBUXAROX-BDAKNGLRSA-N 0 0 228.292 0.006 10 0 BCAERN CCC[C@@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068338 538496298 /nfs/dbraw/zinc/49/62/98/538496298.db2.gz PDFFZPJIQSMWDL-ZETCQYMHSA-N 0 0 224.264 0.811 10 0 BCAERN O=c1c(-c2ccsc2)cnc2n1[C@H](O)CN2 ZINC000675062583 538488764 /nfs/dbraw/zinc/48/87/64/538488764.db2.gz IMAWPUIVQDFZLS-MRVPVSSYSA-N 0 0 235.268 0.888 10 0 BCAERN O=Cc1cnn(-c2cc[nH+]cc2C(=O)[O-])c1 ZINC000675066824 538492749 /nfs/dbraw/zinc/49/27/49/538492749.db2.gz XDKPTBHIKZWEMX-UHFFFAOYSA-N 0 0 217.184 0.778 10 0 BCAERN Cc1nn(C)c(C)c1[C@H]1NCCCNC1=O ZINC000675067164 538493028 /nfs/dbraw/zinc/49/30/28/538493028.db2.gz AWSOXOVTGKINRV-SNVBAGLBSA-N 0 0 222.292 0.188 10 0 BCAERN N[S@](=O)C[C@H]1CC[C@@H](C(F)(F)F)O1 ZINC000675067183 538493312 /nfs/dbraw/zinc/49/33/12/538493312.db2.gz BGWOETJEQUQLEB-SXGWGRSLSA-N 0 0 217.212 0.719 10 0 BCAERN COC(=O)[C@H]1CCN(c2ccc(C=O)cn2)C1 ZINC000675067864 538495873 /nfs/dbraw/zinc/49/58/73/538495873.db2.gz KRDVQNYUTJJCHH-JTQLQIEISA-N 0 0 234.255 0.893 10 0 BCAERN CC[C@@H](C(N)=S)N1C(=O)CCC1=O ZINC000040365167 356672350 /nfs/dbraw/zinc/67/23/50/356672350.db2.gz DZYMCGABKFGYJX-YFKPBYRVSA-N 0 0 200.263 0.200 10 0 BCAERN CC[C@](C)(C(N)=S)N1C(=O)CCC1=O ZINC000040365547 356673410 /nfs/dbraw/zinc/67/34/10/356673410.db2.gz YJDVZVSSQGRCJQ-SECBINFHSA-N 0 0 214.290 0.590 10 0 BCAERN COC(=O)C1CCC([S@](N)=O)CC1 ZINC000675072016 538502537 /nfs/dbraw/zinc/50/25/37/538502537.db2.gz VMSDAGYKUYSOMX-HKSSTPRTSA-N 0 0 205.279 0.341 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@@](N)=O)C1 ZINC000675071773 538502572 /nfs/dbraw/zinc/50/25/72/538502572.db2.gz QQAORBPMGCPWJG-PWJLMRLQSA-N 0 0 248.348 0.866 10 0 BCAERN CC(C)O[C@@]1(C[S@@](N)=O)CCOC1 ZINC000675071330 538502936 /nfs/dbraw/zinc/50/29/36/538502936.db2.gz JUWWOWUVYJEZBG-SDBXPKJASA-N 0 0 207.295 0.193 10 0 BCAERN CCOC(=O)CC(=O)NC[C@@H](C)c1ncon1 ZINC000675072793 538503912 /nfs/dbraw/zinc/50/39/12/538503912.db2.gz MMUPIPHYXAEDHP-SSDOTTSWSA-N 0 0 241.247 0.243 10 0 BCAERN Nc1ccccc1C(=O)N1CCO[C@@H](CO)C1 ZINC000167703129 134153996 /nfs/dbraw/zinc/15/39/96/134153996.db2.gz VLLBBGGYAMJIFJ-SECBINFHSA-N 0 0 236.271 0.102 10 0 BCAERN COC(=O)C(=O)N1C[C@H](C(F)F)C2(CC2)C1 ZINC000675075644 538510063 /nfs/dbraw/zinc/51/00/63/538510063.db2.gz SXQHNLYCBVZQNF-ZCFIWIBFSA-N 0 0 233.214 0.663 10 0 BCAERN COC(=O)C(=O)NC1CC(Cl)(Cl)C1 ZINC000675075930 538510208 /nfs/dbraw/zinc/51/02/08/538510208.db2.gz GYRSBFCUKMHOIZ-UHFFFAOYSA-N 0 0 226.059 0.612 10 0 BCAERN CN[C@H](c1cnn(C)c1)c1csnn1 ZINC000160379018 356667653 /nfs/dbraw/zinc/66/76/53/356667653.db2.gz QTWWHJJAMKJVSJ-MRVPVSSYSA-N 0 0 209.278 0.580 10 0 BCAERN CCOC(=O)N1CCC([S@](N)=O)CC1 ZINC000675068941 538497584 /nfs/dbraw/zinc/49/75/84/538497584.db2.gz UFGQXPJBLTZNJO-CQSZACIVSA-N 0 0 220.294 0.230 10 0 BCAERN C[C@H](O)Cn1cc(Br)c(N)n1 ZINC000083676795 538515851 /nfs/dbraw/zinc/51/58/51/538515851.db2.gz ZPXIPBIZJFMENG-BYPYZUCNSA-N 0 0 220.070 0.609 10 0 BCAERN C[C@H](O)Cn1c2ccc(N)cc2oc1=O ZINC000083676802 538516252 /nfs/dbraw/zinc/51/62/52/538516252.db2.gz AJRJPGKRAFSRAG-LURJTMIESA-N 0 0 208.217 0.558 10 0 BCAERN COCN1c2ccc(N)cc2OCC1=O ZINC000083748912 538521267 /nfs/dbraw/zinc/52/12/67/538521267.db2.gz SJUFMZXLWYIRRK-UHFFFAOYSA-N 0 0 208.217 0.598 10 0 BCAERN O=S1(=O)CC[C@H](CC(F)(F)F)N1 ZINC000675082001 538522448 /nfs/dbraw/zinc/52/24/48/538522448.db2.gz QHLIYJKNTONEEY-SCSAIBSYSA-N 0 0 203.185 0.631 10 0 BCAERN CCOC(=O)[C@H]1O[C@@]12CCCOCC2 ZINC000084324622 538531183 /nfs/dbraw/zinc/53/11/83/538531183.db2.gz PZNOCLAXMPTRCO-PSASIEDQSA-N 0 0 200.234 0.888 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCCOCC2 ZINC000084324625 538531236 /nfs/dbraw/zinc/53/12/36/538531236.db2.gz PZNOCLAXMPTRCO-WCBMZHEXSA-N 0 0 200.234 0.888 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H](n2cncn2)C1 ZINC000086604681 538558281 /nfs/dbraw/zinc/55/82/81/538558281.db2.gz OMJZMSHUDZMAPL-VXNVDRBHSA-N 0 0 210.237 0.175 10 0 BCAERN CCCn1cncc1CS(N)(=O)=O ZINC000085187340 538538970 /nfs/dbraw/zinc/53/89/70/538538970.db2.gz FJGABZQQIYQZOU-UHFFFAOYSA-N 0 0 203.267 0.082 10 0 BCAERN NS(=O)(=O)C[C@H]1Cc2cc(F)ccc2O1 ZINC000085538333 538541421 /nfs/dbraw/zinc/54/14/21/538541421.db2.gz LBKHIYAVRRAEAC-MRVPVSSYSA-N 0 0 231.248 0.418 10 0 BCAERN COCCn1cnc(C)c(Br)c1=O ZINC000085464129 538541529 /nfs/dbraw/zinc/54/15/29/538541529.db2.gz MVEZOCAIODLBQX-UHFFFAOYSA-N 0 0 247.092 0.961 10 0 BCAERN NS(=O)(=O)C[C@@H]1Cc2cc(F)ccc2O1 ZINC000085538334 538541702 /nfs/dbraw/zinc/54/17/02/538541702.db2.gz LBKHIYAVRRAEAC-QMMMGPOBSA-N 0 0 231.248 0.418 10 0 BCAERN O=Cc1c(Cl)ncnc1N1CC[C@H](O)C1 ZINC000085502752 538542128 /nfs/dbraw/zinc/54/21/28/538542128.db2.gz BXJRCTNSBAMQIX-LURJTMIESA-N 0 0 227.651 0.514 10 0 BCAERN Cc1ccc2c(c1)C[C@H](CS(N)(=O)=O)O2 ZINC000085538937 538543119 /nfs/dbraw/zinc/54/31/19/538543119.db2.gz JMICYDYIAJDJRS-SECBINFHSA-N 0 0 227.285 0.587 10 0 BCAERN COC(=O)[C@@]1(C(C)C)O[C@@]12CCOC2 ZINC000086182745 538552097 /nfs/dbraw/zinc/55/20/97/538552097.db2.gz QBCGPWRHWLTNFV-NXEZZACHSA-N 0 0 200.234 0.744 10 0 BCAERN NS(=O)(=O)[C@H]1CCOC2(CCOCC2)C1 ZINC000086904952 538562388 /nfs/dbraw/zinc/56/23/88/538562388.db2.gz CVHZECSMIBDABH-QMMMGPOBSA-N 0 0 235.305 0.003 10 0 BCAERN COC(=O)[C@]1(C(C)C)O[C@]12CCOC2 ZINC000086182748 538552799 /nfs/dbraw/zinc/55/27/99/538552799.db2.gz QBCGPWRHWLTNFV-UWVGGRQHSA-N 0 0 200.234 0.744 10 0 BCAERN COC(=O)CCn1cc(N)c(C)cc1=O ZINC000086237746 538553483 /nfs/dbraw/zinc/55/34/83/538553483.db2.gz XLWUSHISSAUOGY-UHFFFAOYSA-N 0 0 210.233 0.302 10 0 BCAERN Cc1cnn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 ZINC000086626898 538556979 /nfs/dbraw/zinc/55/69/79/538556979.db2.gz UXXFUFRGNIFNOV-WPRPVWTQSA-N 0 0 209.249 0.699 10 0 BCAERN COC(=O)C(C)(C)Cn1cc(C)c(N)n1 ZINC000086594587 538557303 /nfs/dbraw/zinc/55/73/03/538557303.db2.gz STLVBVWKJMWHIG-UHFFFAOYSA-N 0 0 211.265 0.973 10 0 BCAERN Cc1nccn1[C@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000086626631 538557378 /nfs/dbraw/zinc/55/73/78/538557378.db2.gz HMDSXZCKDQSDSZ-WPRPVWTQSA-N 0 0 209.249 0.699 10 0 BCAERN Nc1ccc(=O)n(CCOC(F)(F)F)c1 ZINC000084178136 538529545 /nfs/dbraw/zinc/52/95/45/538529545.db2.gz YIPDCHJDEILMFW-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN CCc1nn(CC(=O)NC)c(CC)c1N ZINC000132675407 538600022 /nfs/dbraw/zinc/60/00/22/538600022.db2.gz TXNCBAMUDQAEFP-UHFFFAOYSA-N 0 0 210.281 0.336 10 0 BCAERN Nc1cn(CC[C@@H]2CCCO2)ccc1=O ZINC000133161626 538601320 /nfs/dbraw/zinc/60/13/20/538601320.db2.gz MQNLDTXVFUODCA-VIFPVBQESA-N 0 0 208.261 1.000 10 0 BCAERN C=CC(=O)Nc1ccccc1S(N)(=O)=O ZINC000040381064 356714192 /nfs/dbraw/zinc/71/41/92/356714192.db2.gz KFAUOAKHHDYZPL-UHFFFAOYSA-N 0 0 226.257 0.459 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000324124969 356744149 /nfs/dbraw/zinc/74/41/49/356744149.db2.gz HIRWKTDHZOZLGM-RKDXNWHRSA-N 0 0 210.277 0.427 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)N[C@@H](C)C(C)C ZINC000154914129 538687787 /nfs/dbraw/zinc/68/77/87/538687787.db2.gz BOUQKGSEPGMJDU-UWVGGRQHSA-N 0 0 241.335 0.951 10 0 BCAERN NC(=O)c1cc(F)ccc1-n1cncn1 ZINC000104296959 181289867 /nfs/dbraw/zinc/28/98/67/181289867.db2.gz NGCXBBZWNMUIJI-UHFFFAOYSA-N 0 0 206.180 0.505 10 0 BCAERN NC(=O)c1cc(N)n(Cc2ccccc2)n1 ZINC000082822289 181289471 /nfs/dbraw/zinc/28/94/71/181289471.db2.gz AHYANBACZZYEOZ-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN Nc1nc(N)nc([C@H]2CCCCS2)n1 ZINC000160438102 356973398 /nfs/dbraw/zinc/97/33/98/356973398.db2.gz LWHIJQCLRIFQQB-RXMQYKEDSA-N 0 0 211.294 0.994 10 0 BCAERN NN[C@H](c1cncnc1)[C@H]1CCSC1 ZINC000129814997 356975188 /nfs/dbraw/zinc/97/51/88/356975188.db2.gz HWHKUQFELFCSMM-CBAPKCEASA-N 0 0 210.306 0.734 10 0 BCAERN NC(=O)c1cc(N2[C@@H]3CC[C@H]2CC(O)C3)ccn1 ZINC000104272848 181289490 /nfs/dbraw/zinc/28/94/90/181289490.db2.gz UQGMPXOLSHALBU-SLHIUPAKSA-N 0 0 247.298 0.673 10 0 BCAERN NC(=O)c1cc(N)cnc1Sc1nc[nH]n1 ZINC000042140044 181289560 /nfs/dbraw/zinc/28/95/60/181289560.db2.gz MYOACLBTIZUWQD-UHFFFAOYSA-N 0 0 236.260 0.032 10 0 BCAERN NC(=O)c1cc(N)cnc1NC1CCC1 ZINC000052207356 181289604 /nfs/dbraw/zinc/28/96/04/181289604.db2.gz AKQBVQZZCBTTDS-UHFFFAOYSA-N 0 0 206.249 0.727 10 0 BCAERN CC(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)[O-])[C@@H](C)[NH3+] ZINC000399760400 357041134 /nfs/dbraw/zinc/04/11/34/357041134.db2.gz YEMIVPMUFAWHPB-VGMNWLOBSA-N 0 0 230.308 0.537 10 0 BCAERN CCc1nc(=N[C@H]2C[NH2+]CC[C@H]2C)s[n-]1 ZINC000389699141 357016798 /nfs/dbraw/zinc/01/67/98/357016798.db2.gz GJYWIFZGVJSMOH-SFYZADRCSA-N 0 0 226.349 0.932 10 0 BCAERN C[C@H](Nc1cc(Br)ncn1)C(N)=O ZINC000160581314 357090284 /nfs/dbraw/zinc/09/02/84/357090284.db2.gz UJXVLGJAUUDIOC-BYPYZUCNSA-N 0 0 245.080 0.525 10 0 BCAERN CCN1CC[NH+](C[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000258570037 538787766 /nfs/dbraw/zinc/78/77/66/538787766.db2.gz CXFQXGRTIJXCDW-NXEZZACHSA-N 0 0 212.293 0.345 10 0 BCAERN O=c1[nH]c2cn3ccccc3c2c(=O)[nH]1 ZINC000026475879 357144995 /nfs/dbraw/zinc/14/49/95/357144995.db2.gz BFZQCBJEPWGDHR-UHFFFAOYSA-N 0 0 201.185 0.469 10 0 BCAERN O[C@@H](CN1CC(n2cccn2)C1)C(F)(F)F ZINC000585570917 538803917 /nfs/dbraw/zinc/80/39/17/538803917.db2.gz TXEQATGKMPUQCX-QMMMGPOBSA-N 0 0 235.209 0.663 10 0 BCAERN CNS(=O)(=O)Nc1ccc(Cl)c(O)c1 ZINC000160644696 357156561 /nfs/dbraw/zinc/15/65/61/357156561.db2.gz LXPAFQOXZQVRSC-UHFFFAOYSA-N 0 0 236.680 0.922 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccccn1 ZINC000259391549 538811934 /nfs/dbraw/zinc/81/19/34/538811934.db2.gz IZCKUACBQAOOOD-UHFFFAOYSA-N 0 0 204.189 0.653 10 0 BCAERN NC(=O)c1cc(OC2CC2)cc(C(N)=O)c1 ZINC000095736761 181290806 /nfs/dbraw/zinc/29/08/06/181290806.db2.gz MKQLSHUBDYEAKN-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000259850253 538830608 /nfs/dbraw/zinc/83/06/08/538830608.db2.gz MDPOFMUBXKEMFT-YUMQZZPRSA-N 0 0 244.291 0.574 10 0 BCAERN CCN(C)S(=O)(=O)N[C@H](C)C(C)C ZINC000072676511 325164659 /nfs/dbraw/zinc/16/46/59/325164659.db2.gz HRMFYNYJSTWZCF-MRVPVSSYSA-N 0 0 208.327 0.817 10 0 BCAERN CCOC(=O)[C@@H]1COC2(CCOCC2)N1 ZINC000260277703 538842806 /nfs/dbraw/zinc/84/28/06/538842806.db2.gz VRGXBOQFLIUWTH-QMMMGPOBSA-N 0 0 215.249 0.045 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cc(OC)no1 ZINC000260891555 538853873 /nfs/dbraw/zinc/85/38/73/538853873.db2.gz BQIJLHYMBCYNGV-UHFFFAOYSA-N 0 0 224.176 0.255 10 0 BCAERN Cc1cnc([C@@H](C)NCCN2CCNC2=O)o1 ZINC000231742506 357623904 /nfs/dbraw/zinc/62/39/04/357623904.db2.gz NVDOQPQIGAJLBK-SECBINFHSA-N 0 0 238.291 0.659 10 0 BCAERN C[C@H](CC(F)(F)F)NC(=O)[C@H]1CNC(=O)C1 ZINC000231753217 357625182 /nfs/dbraw/zinc/62/51/82/357625182.db2.gz ZTNFZDWMNWZGQI-PHDIDXHHSA-N 0 0 238.209 0.580 10 0 BCAERN NC(=O)c1cc2[nH]c3ccccc3n2n1 ZINC000095923065 181292082 /nfs/dbraw/zinc/29/20/82/181292082.db2.gz YAVIFKKITQAKPE-UHFFFAOYSA-N 0 0 200.201 0.915 10 0 BCAERN NC(=O)c1cc(OC2CC2)cnc1C=O ZINC000095741774 181292122 /nfs/dbraw/zinc/29/21/22/181292122.db2.gz SRNQKMZKLDPYRO-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN O=Cc1ccc(N2CCOC[C@@H]2CO)o1 ZINC000159104725 538874538 /nfs/dbraw/zinc/87/45/38/538874538.db2.gz HRATTWLSLVGLSQ-QMMMGPOBSA-N 0 0 211.217 0.290 10 0 BCAERN CS[C@@H](C)CC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188944136 357605556 /nfs/dbraw/zinc/60/55/56/357605556.db2.gz FBXOUHOLQZOMIP-IUCAKERBSA-N 0 0 244.360 0.865 10 0 BCAERN O=C(NC1CN(C(=O)[C@H]2C[C@H]2C2CC2)C1)C1CC1 ZINC000189507490 357643102 /nfs/dbraw/zinc/64/31/02/357643102.db2.gz FDUFKFUEXAGADP-RYUDHWBXSA-N 0 0 248.326 0.770 10 0 BCAERN CCCC(=O)N1C[C@H](C)[C@@H](CS(N)(=O)=O)C1 ZINC000685947986 538889741 /nfs/dbraw/zinc/88/97/41/538889741.db2.gz UNUJLYAMZWLUOD-DTWKUNHWSA-N 0 0 248.348 0.170 10 0 BCAERN CCOc1ccc(N)c(CS(N)(=O)=O)c1F ZINC000685948906 538891494 /nfs/dbraw/zinc/89/14/94/538891494.db2.gz FZVUPBLLMSVMKA-UHFFFAOYSA-N 0 0 248.279 0.595 10 0 BCAERN CCOC(=O)N1C[C@H]2COC(=O)N[C@@H]2C1 ZINC000685949151 538892364 /nfs/dbraw/zinc/89/23/64/538892364.db2.gz LJSDYIHYRZRZDB-NKWVEPMBSA-N 0 0 214.221 0.183 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)Cc1ccnnc1 ZINC000685949963 538893258 /nfs/dbraw/zinc/89/32/58/538893258.db2.gz DKBQLEOIQAIUKV-VIFPVBQESA-N 0 0 223.276 0.688 10 0 BCAERN CN(C)[C@@H]1CCC[N@H+](C[C@@H]2C[C@H]2C(=O)[O-])C1 ZINC000685950252 538893371 /nfs/dbraw/zinc/89/33/71/538893371.db2.gz LHDIRLOTLJWDFG-HBNTYKKESA-N 0 0 226.320 0.733 10 0 BCAERN CN(C)[C@@H]1CCC[N@H+](C[C@H]2C[C@H]2C(=O)[O-])C1 ZINC000685950251 538893542 /nfs/dbraw/zinc/89/35/42/538893542.db2.gz LHDIRLOTLJWDFG-GMTAPVOTSA-N 0 0 226.320 0.733 10 0 BCAERN COCCN1C[C@@H](OC)C[C@@H]1c1nc(C)no1 ZINC000189327253 357631944 /nfs/dbraw/zinc/63/19/44/357631944.db2.gz KKDSPHVGWQISOV-VHSXEESVSA-N 0 0 241.291 0.786 10 0 BCAERN CN(C(=O)[C@H]1COCCN1)c1nccs1 ZINC000381603214 357710826 /nfs/dbraw/zinc/71/08/26/357710826.db2.gz OUPXBCVRIUIQSX-SSDOTTSWSA-N 0 0 227.289 0.094 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCCCOCCO ZINC000190100030 357683381 /nfs/dbraw/zinc/68/33/81/357683381.db2.gz BLTUCAOERGRVQS-MNOVXSKESA-N 0 0 245.319 0.317 10 0 BCAERN COCCOCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190113403 357688277 /nfs/dbraw/zinc/68/82/77/357688277.db2.gz CUPWTNUXDPQWSJ-WDEREUQCSA-N 0 0 245.319 0.581 10 0 BCAERN CC[C@H](C)NC(=O)N1CCCNC(=O)[C@@H]1C ZINC000191143340 357754352 /nfs/dbraw/zinc/75/43/52/357754352.db2.gz UAARHXAZJCVUOJ-IUCAKERBSA-N 0 0 227.308 0.705 10 0 BCAERN O=C(Cn1ccnc1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398759144 357880985 /nfs/dbraw/zinc/88/09/85/357880985.db2.gz GWRLGHMCBXHDFJ-TUAOUCFPSA-N 0 0 249.314 0.503 10 0 BCAERN O=C(Cn1ccnc1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398759135 357881098 /nfs/dbraw/zinc/88/10/98/357881098.db2.gz GWRLGHMCBXHDFJ-SDDRHHMPSA-N 0 0 249.314 0.503 10 0 BCAERN CCn1ncnc1CN1CC[C@@H](O)C[C@H]1C ZINC000639938454 357943687 /nfs/dbraw/zinc/94/36/87/357943687.db2.gz AEASRPVUEZIDCA-NXEZZACHSA-N 0 0 224.308 0.643 10 0 BCAERN C[C@H](O)c1noc([C@H](C)S(C)(=O)=O)n1 ZINC000168927890 358000538 /nfs/dbraw/zinc/00/05/38/358000538.db2.gz HLNMFKMOBRRDJJ-WHFBIAKZSA-N 0 0 220.250 0.229 10 0 BCAERN CCNS(=O)(=O)c1ccc(N)c(F)c1 ZINC000169012540 358006153 /nfs/dbraw/zinc/00/61/53/358006153.db2.gz YTPINWMSYUYXSY-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2COCCN2)C[C@@H]1C ZINC000219829700 358014070 /nfs/dbraw/zinc/01/40/70/358014070.db2.gz PCTDVIDIARRULK-LPEHRKFASA-N 0 0 212.293 0.089 10 0 BCAERN O=C1NCCN1Cc1ccc2c(c1)OCO2 ZINC000169107394 134249687 /nfs/dbraw/zinc/24/96/87/134249687.db2.gz CYZBOYKUGZTZPR-UHFFFAOYSA-N 0 0 220.228 0.941 10 0 BCAERN CCOC(=O)CCN(C)C(=O)[C@H](C)COC ZINC000170893939 134254668 /nfs/dbraw/zinc/25/46/68/134254668.db2.gz XHTIOQYWBIYPGY-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN COC(=O)[C@@H]1Cc2cc(O)ccc2CN1 ZINC000038812469 358191137 /nfs/dbraw/zinc/19/11/37/358191137.db2.gz UFBYZIGTTYMVBM-JTQLQIEISA-N 0 0 207.229 0.580 10 0 BCAERN COC(=O)c1cn(Cc2cc(C)n(C)n2)nn1 ZINC000610856674 358218873 /nfs/dbraw/zinc/21/88/73/358218873.db2.gz FCAPFLRMPHXVBC-UHFFFAOYSA-N 0 0 235.247 0.155 10 0 BCAERN CC(=O)c1ccc2nn(N(C)C)nc2c1 ZINC000584612669 358276334 /nfs/dbraw/zinc/27/63/34/358276334.db2.gz BGMZNQSPCZTWJO-UHFFFAOYSA-N 0 0 204.233 0.832 10 0 BCAERN COc1cc(N2CCCC2=O)nc(OC)n1 ZINC000584612965 358277105 /nfs/dbraw/zinc/27/71/05/358277105.db2.gz AERNIAUYJAHQFD-UHFFFAOYSA-N 0 0 223.232 0.621 10 0 BCAERN CC(=O)O[C@@H]1CCO[C@@H]2COC(C)(C)O[C@@H]12 ZINC000584614512 358278682 /nfs/dbraw/zinc/27/86/82/358278682.db2.gz XWOCCFYAMBYQJE-BBBLOLIVSA-N 0 0 230.260 0.859 10 0 BCAERN Cc1nnc(C2(N)COC(C)(C)OC2)o1 ZINC000584615092 358279832 /nfs/dbraw/zinc/27/98/32/358279832.db2.gz RFDWKFDSELCGHQ-UHFFFAOYSA-N 0 0 213.237 0.315 10 0 BCAERN CCOC(=O)[C@@H](NC=O)N(C)c1ccccc1 ZINC000584603025 358261165 /nfs/dbraw/zinc/26/11/65/358261165.db2.gz GDVZGUWLYOFGKV-NSHDSACASA-N 0 0 236.271 0.758 10 0 BCAERN COC(OC)c1nc2c(cc1CO)CCCN2 ZINC000584615914 358280404 /nfs/dbraw/zinc/28/04/04/358280404.db2.gz CFWVRTVGFGHZHE-UHFFFAOYSA-N 0 0 238.287 0.574 10 0 BCAERN COC(=O)Cc1nc(Cl)ncc1OC ZINC000584606327 358265625 /nfs/dbraw/zinc/26/56/25/358265625.db2.gz PZQYIQNPYWEHDZ-UHFFFAOYSA-N 0 0 216.624 0.854 10 0 BCAERN COC(=O)c1ccc2c(c1)ncc(=O)n2C ZINC000584606901 358266427 /nfs/dbraw/zinc/26/64/27/358266427.db2.gz NLSVZWWFJOHGNN-UHFFFAOYSA-N 0 0 218.212 0.720 10 0 BCAERN COC(=O)Cc1cccc(-n2cnnn2)c1C ZINC000584606918 358266488 /nfs/dbraw/zinc/26/64/88/358266488.db2.gz UBAUGCQOKGHTTL-UHFFFAOYSA-N 0 0 232.243 0.686 10 0 BCAERN CO[C@H]1OC[C@H](O)[C@@H]1NC(=O)OC(C)(C)C ZINC000584607022 358267094 /nfs/dbraw/zinc/26/70/94/358267094.db2.gz JMFJIMSDUZWTCR-FXQIFTODSA-N 0 0 233.264 0.243 10 0 BCAERN Cn1c(-n2cccn2)c(N)cc(Cl)c1=O ZINC000584622136 358290116 /nfs/dbraw/zinc/29/01/16/358290116.db2.gz WJZHIDGBHHLZJL-UHFFFAOYSA-N 0 0 224.651 0.807 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CCO1 ZINC000584622592 358290657 /nfs/dbraw/zinc/29/06/57/358290657.db2.gz IWWLIEZOUHUGEI-UHFFFAOYSA-N 0 0 202.206 0.272 10 0 BCAERN COC(=O)C(CC[C@@]1(C)CO1)C(=O)OC ZINC000584624060 358291654 /nfs/dbraw/zinc/29/16/54/358291654.db2.gz ZLHYGZXPLJGOLI-JTQLQIEISA-N 0 0 216.233 0.518 10 0 BCAERN NC(=S)c1nc(Br)cnc1N ZINC000584628241 358297368 /nfs/dbraw/zinc/29/73/68/358297368.db2.gz GXYQDWMCSJWCLO-UHFFFAOYSA-N 0 0 233.094 0.456 10 0 BCAERN C[C@H](CO)c1cnc(N)c(Br)n1 ZINC000584628816 358297967 /nfs/dbraw/zinc/29/79/67/358297967.db2.gz WNUZUXRSFNMHDW-SCSAIBSYSA-N 0 0 232.081 0.917 10 0 BCAERN NC(=O)c1nc(Br)c(F)cc1N ZINC000584628457 358298112 /nfs/dbraw/zinc/29/81/12/358298112.db2.gz GXQHLBUBIAJFPF-UHFFFAOYSA-N 0 0 234.028 0.664 10 0 BCAERN COC(=O)c1nc(OC)cc(N2CCCC2)n1 ZINC000584629580 358299135 /nfs/dbraw/zinc/29/91/35/358299135.db2.gz ZZQLFJBAQBSRGB-UHFFFAOYSA-N 0 0 237.259 0.872 10 0 BCAERN Cc1cc(=O)n(C)c(=O)n1C1CSC1 ZINC000584631451 358300075 /nfs/dbraw/zinc/30/00/75/358300075.db2.gz YRYOIHKTHNESNU-UHFFFAOYSA-N 0 0 212.274 0.143 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H]1CNC1=O ZINC000584630782 358300831 /nfs/dbraw/zinc/30/08/31/358300831.db2.gz IKBXVBJVHAFIIW-LURJTMIESA-N 0 0 200.238 0.257 10 0 BCAERN O=C1NC(=O)[C@@]2(CCc3ncccc32)N1 ZINC000584648363 358302825 /nfs/dbraw/zinc/30/28/25/358302825.db2.gz CXDMWWRCTIFJJV-JTQLQIEISA-N 0 0 203.201 0.063 10 0 BCAERN O=C1c2ccccc2[C@]2(O)N=C3CCCN3[C@@]12O ZINC000584653954 358308329 /nfs/dbraw/zinc/30/83/29/358308329.db2.gz BKJLHPHRCLFLAW-CHWSQXEVSA-N 0 0 244.250 0.225 10 0 BCAERN COC(=O)C(C)(C)[C@@H]1C=CCN(C(C)=O)C1=O ZINC000584658980 358310605 /nfs/dbraw/zinc/31/06/05/358310605.db2.gz ULNNMLRBDHIYKR-SECBINFHSA-N 0 0 239.271 0.747 10 0 BCAERN Cc1ccccc1Cn1nnc2c[nH]nc2c1=O ZINC000584660511 358311874 /nfs/dbraw/zinc/31/18/74/358311874.db2.gz PBLGEBCMKJJSGR-UHFFFAOYSA-N 0 0 241.254 0.871 10 0 BCAERN C[C@H](c1ccccn1)n1nnc2c[nH]nc2c1=O ZINC000584660476 358311971 /nfs/dbraw/zinc/31/19/71/358311971.db2.gz KLVAEVUADVBIFZ-SSDOTTSWSA-N 0 0 242.242 0.519 10 0 BCAERN COCc1cc(=O)n2nc3ncccc3c2[nH]1 ZINC000584662039 358312581 /nfs/dbraw/zinc/31/25/81/358312581.db2.gz OATTZGJHTXMUIQ-UHFFFAOYSA-N 0 0 230.227 0.717 10 0 BCAERN CCC1=C(C)C=C(C(N)=O)[C@H](OCC(C)=O)N1 ZINC000584632948 358316104 /nfs/dbraw/zinc/31/61/04/358316104.db2.gz SHXODQDYHPCTOZ-LBPRGKRZSA-N 0 0 238.287 0.617 10 0 BCAERN C[C@H]1COCCN1c1nc(O)cc(=O)[nH]1 ZINC000584634256 358318380 /nfs/dbraw/zinc/31/83/80/358318380.db2.gz KIZJCDBPFZWRDS-LURJTMIESA-N 0 0 211.221 0.113 10 0 BCAERN O[C@H](c1ccco1)[C@H]1CC[C@@H](O)[C@H](O)C1 ZINC000584634614 358318839 /nfs/dbraw/zinc/31/88/39/358318839.db2.gz RTXRQPVFXNCBAF-SJQPAMGKSA-N 0 0 212.245 0.835 10 0 BCAERN Nc1cc(O)c(C=O)cc1N1CCOCC1 ZINC000584635664 358319904 /nfs/dbraw/zinc/31/99/04/358319904.db2.gz PGXOWUAVOKYHCL-UHFFFAOYSA-N 0 0 222.244 0.624 10 0 BCAERN Cn1nc(N)cc1N1CCC(C)(O)CC1 ZINC000584636921 358321603 /nfs/dbraw/zinc/32/16/03/358321603.db2.gz IYHFFPPFMQXNLG-UHFFFAOYSA-N 0 0 210.281 0.354 10 0 BCAERN COC(=O)c1cc(NN)nc(Cl)n1 ZINC000584636751 358321765 /nfs/dbraw/zinc/32/17/65/358321765.db2.gz BIGHMVWQFNNQDJ-UHFFFAOYSA-N 0 0 202.601 0.202 10 0 BCAERN NC(=O)c1nc(Cl)ncc1NCC1COC1 ZINC000584637234 358322419 /nfs/dbraw/zinc/32/24/19/358322419.db2.gz LXONAHVMYTZLFH-UHFFFAOYSA-N 0 0 242.666 0.287 10 0 BCAERN O=C(NCCO)c1c[nH]c2ncnc(Cl)c12 ZINC000584640360 358326408 /nfs/dbraw/zinc/32/64/08/358326408.db2.gz SBTAUICDMAXGCA-UHFFFAOYSA-N 0 0 240.650 0.285 10 0 BCAERN Cc1cnc(CNC(=O)[C@H]2COCCN2)s1 ZINC000226405088 358339358 /nfs/dbraw/zinc/33/93/58/358339358.db2.gz IFIAYOUKMNKGKJ-MRVPVSSYSA-N 0 0 241.316 0.056 10 0 BCAERN OCC(F)(F)CN[C@@H]1CCCC[C@H]1O ZINC000228756517 358385546 /nfs/dbraw/zinc/38/55/46/358385546.db2.gz MYKHSIOISOAZNR-HTQZYQBOSA-N 0 0 209.236 0.507 10 0 BCAERN O=S1CCN(C[C@H]2CCC[C@H]2O)CC1 ZINC000053885757 358442958 /nfs/dbraw/zinc/44/29/58/358442958.db2.gz QSGTZXQLXDWRRS-NXEZZACHSA-N 0 0 217.334 0.212 10 0 BCAERN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCC[C@H]1CCCO ZINC000385494745 358442156 /nfs/dbraw/zinc/44/21/56/358442156.db2.gz DKWSFNNBGMIJQG-NNYUYHANSA-N 0 0 239.315 0.642 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)C1=CCCCO1 ZINC000174815592 134283705 /nfs/dbraw/zinc/28/37/05/134283705.db2.gz LWQBMQFRRNCMGW-SECBINFHSA-N 0 0 248.286 0.403 10 0 BCAERN COC(=O)c1nccc(NCC2CC(O)C2)n1 ZINC000090738650 363611872 /nfs/dbraw/zinc/61/18/72/363611872.db2.gz ONRHLHMCRXUSOE-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN O=C([O-])c1ccnc(N2CCC[NH2+]CC2)c1 ZINC000042420248 358523797 /nfs/dbraw/zinc/52/37/97/358523797.db2.gz OHBQWMFGIJYOPD-UHFFFAOYSA-N 0 0 221.260 0.580 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(CO)CC2)O1 ZINC000132233675 491134799 /nfs/dbraw/zinc/13/47/99/491134799.db2.gz HLOGOAJJJGTFNX-BDAKNGLRSA-N 0 0 213.277 0.443 10 0 BCAERN COCC[C@@](C)(O)CNC(=O)[C@H](C)COC ZINC000174875923 134285064 /nfs/dbraw/zinc/28/50/64/134285064.db2.gz ZNTXOSRFFIIROQ-MWLCHTKSSA-N 0 0 233.308 0.173 10 0 BCAERN CCC(=O)N1CC[C@H](NC(=O)[C@@H](C)COC)C1 ZINC000133080979 358744280 /nfs/dbraw/zinc/74/42/80/358744280.db2.gz NRQIFQCSYQDJDC-UWVGGRQHSA-N 0 0 242.319 0.396 10 0 BCAERN CCC(=O)N1CC[C@@H](NC(=O)[C@@H](C)COC)C1 ZINC000133081197 358744460 /nfs/dbraw/zinc/74/44/60/358744460.db2.gz NRQIFQCSYQDJDC-VHSXEESVSA-N 0 0 242.319 0.396 10 0 BCAERN CN1CCO[C@@H](CNC(=O)NCCC2CC2)C1 ZINC000176438635 134291727 /nfs/dbraw/zinc/29/17/27/134291727.db2.gz YZHJEKGMCOAVOB-NSHDSACASA-N 0 0 241.335 0.416 10 0 BCAERN CN1CCO[C@H](CNC(=O)NCCC2CC2)C1 ZINC000176438622 134291730 /nfs/dbraw/zinc/29/17/30/134291730.db2.gz YZHJEKGMCOAVOB-LLVKDONJSA-N 0 0 241.335 0.416 10 0 BCAERN O=C(Cc1cccs1)N[C@H]1CCCNC1=O ZINC000050636995 358734824 /nfs/dbraw/zinc/73/48/24/358734824.db2.gz QNKGUWMRQQWKHL-VIFPVBQESA-N 0 0 238.312 0.685 10 0 BCAERN O=C([C@H]1CCCO1)N1CCC[C@@H]1CCCO ZINC000052758649 358792059 /nfs/dbraw/zinc/79/20/59/358792059.db2.gz ZJQUZOKMMFFBMA-GHMZBOCLSA-N 0 0 227.304 0.929 10 0 BCAERN O=C([C@H]1CCOC1)N1CCC[C@@H]1CCCO ZINC000052760489 358792181 /nfs/dbraw/zinc/79/21/81/358792181.db2.gz FVCILGJYIVPUSQ-WDEREUQCSA-N 0 0 227.304 0.786 10 0 BCAERN O=C(NC1CCCC1)N[C@@H]1CCCNC1=O ZINC000136404711 358877790 /nfs/dbraw/zinc/87/77/90/358877790.db2.gz JFQKMMKOGJGEPI-SECBINFHSA-N 0 0 225.292 0.507 10 0 BCAERN CSc1cncc(N[C@H]2C[C@H]2CO)n1 ZINC000306151768 358917898 /nfs/dbraw/zinc/91/78/98/358917898.db2.gz DHFVOFSXJPKKKW-BQBZGAKWSA-N 0 0 211.290 0.991 10 0 BCAERN COC[C@@H](C)C(=O)N[C@](C)(C(=O)OC)C1CC1 ZINC000130252761 358979374 /nfs/dbraw/zinc/97/93/74/358979374.db2.gz HMVJVONPCKUDCG-PELKAZGASA-N 0 0 243.303 0.727 10 0 BCAERN CSCCn1c(=O)cc(Cl)[nH]c1=O ZINC000160864493 358975302 /nfs/dbraw/zinc/97/53/02/358975302.db2.gz HCKLPZHEVLHXAJ-UHFFFAOYSA-N 0 0 220.681 0.553 10 0 BCAERN CSC1([C@H]2OC(N)=NC2=O)CCC1 ZINC000306194140 359022605 /nfs/dbraw/zinc/02/26/05/359022605.db2.gz LVWHMDKEJFDWST-YFKPBYRVSA-N 0 0 200.263 0.512 10 0 BCAERN CCC(C)(C)[C@@H]1CS(=O)(=O)CCN1 ZINC000306198027 359026474 /nfs/dbraw/zinc/02/64/74/359026474.db2.gz OYPJONWJLQUJHU-QMMMGPOBSA-N 0 0 205.323 0.809 10 0 BCAERN Nc1cnc(CO)c(Br)c1 ZINC000306199371 359027434 /nfs/dbraw/zinc/02/74/34/359027434.db2.gz SOLKJCXNUBGSLB-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Nc1cncc(Br)c1CO ZINC000306200334 359028366 /nfs/dbraw/zinc/02/83/66/359028366.db2.gz IGONUJHMVZCENO-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN O[C@@H]1CCCC[C@@H]1Sc1nn[nH]n1 ZINC000306186068 359001604 /nfs/dbraw/zinc/00/16/04/359001604.db2.gz JCEBGSRTDOGOOI-RITPCOANSA-N 0 0 200.267 0.595 10 0 BCAERN O[C@H]1CCCC[C@@H]1Sc1nn[nH]n1 ZINC000306186070 359001932 /nfs/dbraw/zinc/00/19/32/359001932.db2.gz JCEBGSRTDOGOOI-WDSKDSINSA-N 0 0 200.267 0.595 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@@](C)(O)C1 ZINC000160902291 359004120 /nfs/dbraw/zinc/00/41/20/359004120.db2.gz VJWRDECFTCTQNE-SECBINFHSA-N 0 0 221.322 0.571 10 0 BCAERN COCCOCCNC(=O)N[C@@H](C)C(C)C ZINC000079122337 325443598 /nfs/dbraw/zinc/44/35/98/325443598.db2.gz LZAHEVAZROPRNK-JTQLQIEISA-N 0 0 232.324 0.993 10 0 BCAERN CC[C@H](C(N)=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000246878243 359172127 /nfs/dbraw/zinc/17/21/27/359172127.db2.gz UUMHESZWQFKSIC-VXGBXAGGSA-N 0 0 249.314 0.799 10 0 BCAERN CCNS(=O)(=O)N1CCN2CCCC[C@H]2C1 ZINC000246891549 359173552 /nfs/dbraw/zinc/17/35/52/359173552.db2.gz LEFOYMXVSKYWGF-JTQLQIEISA-N 0 0 247.364 0.011 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cccc(F)c1 ZINC000231164839 359285658 /nfs/dbraw/zinc/28/56/58/359285658.db2.gz YJLGAUOIBSKOGU-SECBINFHSA-N 0 0 222.219 0.444 10 0 BCAERN CC(=O)[C@@H](C)N1CCC[S@](=O)CC1 ZINC000306204878 359293733 /nfs/dbraw/zinc/29/37/33/359293733.db2.gz XEPZAOZNIGATGN-OQPBUACISA-N 0 0 203.307 0.418 10 0 BCAERN C[C@@H]1CCN(C(=O)C(C)(F)F)C[C@H]1O ZINC000306206168 359296434 /nfs/dbraw/zinc/29/64/34/359296434.db2.gz PSLSSUIPBQKAQY-RNFRBKRXSA-N 0 0 207.220 0.871 10 0 BCAERN Nc1nc(CN2CCC[C@H]2CO)cs1 ZINC000306209880 359302447 /nfs/dbraw/zinc/30/24/47/359302447.db2.gz TUFJVGHDUWETBV-QMMMGPOBSA-N 0 0 213.306 0.682 10 0 BCAERN C[C@@H]1OCC[N@H+](CC2CCC2)[C@H]1C(=O)[O-] ZINC000306212383 359306683 /nfs/dbraw/zinc/30/66/83/359306683.db2.gz VNWYAXXEVIGFLK-WCBMZHEXSA-N 0 0 213.277 0.960 10 0 BCAERN CC1(C)C[C@]2(C[NH2+]C[C@@H]2C(=O)[O-])CCO1 ZINC000069548230 359310126 /nfs/dbraw/zinc/31/01/26/359310126.db2.gz OQIPYWMBDMIQTC-KCJUWKMLSA-N 0 0 213.277 0.866 10 0 BCAERN CCCCOCCN1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404241694 359367453 /nfs/dbraw/zinc/36/74/53/359367453.db2.gz XOPGDPKKUWPLMU-CHWSQXEVSA-N 0 0 242.363 0.866 10 0 BCAERN COC(=O)c1cn(Cc2nnc(C)s2)nn1 ZINC000611337610 359323372 /nfs/dbraw/zinc/32/33/72/359323372.db2.gz KBQUXDZQRXMOGR-UHFFFAOYSA-N 0 0 239.260 0.273 10 0 BCAERN CC1(C)CCCN1C(=O)C(F)(F)CN ZINC000306218119 359334872 /nfs/dbraw/zinc/33/48/72/359334872.db2.gz KZUPLIJUZGGWNX-UHFFFAOYSA-N 0 0 206.236 0.981 10 0 BCAERN CCc1nsc(S[C@H]2COC[C@@H]2O)n1 ZINC000306223689 359348785 /nfs/dbraw/zinc/34/87/85/359348785.db2.gz SNTYDFFEXNDSMB-WDSKDSINSA-N 0 0 232.330 0.952 10 0 BCAERN CC1(C)CCN(CC(N)=S)C(=O)C1 ZINC000306223578 359348845 /nfs/dbraw/zinc/34/88/45/359348845.db2.gz ZGXROESULFZRQP-UHFFFAOYSA-N 0 0 200.307 0.921 10 0 BCAERN C[N@H+](CC(=O)[O-])[C@@]1(C)CCC[C@@]1(C)O ZINC000306250204 359448303 /nfs/dbraw/zinc/44/83/03/359448303.db2.gz YLASBRVLNUWJNB-VHSXEESVSA-N 0 0 201.266 0.696 10 0 BCAERN Cn1nnc(Br)c1-c1nnc(N)o1 ZINC000306252544 359461127 /nfs/dbraw/zinc/46/11/27/359461127.db2.gz HVOYDLMOAPVASU-UHFFFAOYSA-N 0 0 245.040 0.210 10 0 BCAERN CCCC(=O)N[C@@H]1CCCN(C(=O)NC)C1 ZINC000171002442 359526720 /nfs/dbraw/zinc/52/67/20/359526720.db2.gz UGCUKVMWFGOQRD-SECBINFHSA-N 0 0 227.308 0.707 10 0 BCAERN CC(C)N1CC(=O)N[C@]12CCSC2 ZINC000306280031 359508465 /nfs/dbraw/zinc/50/84/65/359508465.db2.gz AUXNHRYJRDILDO-SECBINFHSA-N 0 0 200.307 0.660 10 0 BCAERN O[C@H]1COC[C@@H]1Nc1nsnc1Cl ZINC000306287258 359518552 /nfs/dbraw/zinc/51/85/52/359518552.db2.gz FHQKCQWNXPIXEL-IMJSIDKUSA-N 0 0 221.669 0.363 10 0 BCAERN NS(=O)(=O)N1C[C@@H]2CCCCC[C@@H]21 ZINC000306298586 359541648 /nfs/dbraw/zinc/54/16/48/359541648.db2.gz XVHNXYSBPBUFPZ-YUMQZZPRSA-N 0 0 204.295 0.454 10 0 BCAERN Cn1nc(Cl)c(=O)cc1NCCF ZINC000306301203 359580237 /nfs/dbraw/zinc/58/02/37/359580237.db2.gz IEQTYILUVBJSKM-UHFFFAOYSA-N 0 0 205.620 0.815 10 0 BCAERN C[C@@]1(C(=O)N2C[C@@H](O)CO2)CCCS1 ZINC000306303577 359583000 /nfs/dbraw/zinc/58/30/00/359583000.db2.gz AYSRJMQFGMBTQC-APPZFPTMSA-N 0 0 217.290 0.407 10 0 BCAERN CC(C)=CC(=O)N1CCC[C@@](O)(CO)C1 ZINC000306339542 359643808 /nfs/dbraw/zinc/64/38/08/359643808.db2.gz KGGLELNSXGXEMJ-NSHDSACASA-N 0 0 213.277 0.298 10 0 BCAERN Cn1cccc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000623765535 359664388 /nfs/dbraw/zinc/66/43/88/359664388.db2.gz VAOVKESSJODFIM-WDEREUQCSA-N 0 0 210.277 0.265 10 0 BCAERN CC[C@H](O)C(=O)N[C@H]1CCCSC1 ZINC000306355091 359683439 /nfs/dbraw/zinc/68/34/39/359683439.db2.gz RNQNNGVSNMCRIJ-YUMQZZPRSA-N 0 0 203.307 0.769 10 0 BCAERN CSC1([C@@H]2NC(=S)NC2=O)CC1 ZINC000306362726 359696795 /nfs/dbraw/zinc/69/67/95/359696795.db2.gz URFUPDLFAVJWNR-SCSAIBSYSA-N 0 0 202.304 0.666 10 0 BCAERN O=C(N[C@H]1CC[C@@H](O)C1)C(F)(F)Cl ZINC000306403884 359786989 /nfs/dbraw/zinc/78/69/89/359786989.db2.gz GVDBJXKXASETKU-CRCLSJGQSA-N 0 0 213.611 0.848 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C2(CO)CC2)CCOC1 ZINC000617898904 359794169 /nfs/dbraw/zinc/79/41/69/359794169.db2.gz MESKLOHIVOPIDQ-BXKDBHETSA-N 0 0 243.303 0.069 10 0 BCAERN CSc1cccc(N)c1S(N)(=O)=O ZINC000306414597 359817131 /nfs/dbraw/zinc/81/71/31/359817131.db2.gz WZYGBYVFGSUPNS-UHFFFAOYSA-N 0 0 218.303 0.638 10 0 BCAERN Cc1nc(N)sc1C(=O)NCCF ZINC000306427297 359878368 /nfs/dbraw/zinc/87/83/68/359878368.db2.gz ITDNNJDUYOSUET-UHFFFAOYSA-N 0 0 203.242 0.733 10 0 BCAERN CC1(C)CC[C@H]1[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000306428393 359879079 /nfs/dbraw/zinc/87/90/79/359879079.db2.gz MHXJYNVMFHWLSQ-RKDXNWHRSA-N 0 0 213.277 0.960 10 0 BCAERN CC[NH2+][C@@H]1CCN([C@@H]2CCSC2)C1=O ZINC000231355267 359905613 /nfs/dbraw/zinc/90/56/13/359905613.db2.gz UXBGJJAXNJHUNN-RKDXNWHRSA-N 0 0 214.334 0.702 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H]1CCCC[C@H]1O ZINC000612656361 359980745 /nfs/dbraw/zinc/98/07/45/359980745.db2.gz XGYQHHQWIGQLDR-AEJSXWLSSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)[C@H]1CCCS1 ZINC000306446170 360008838 /nfs/dbraw/zinc/00/88/38/360008838.db2.gz SBAYNSJLOUROJH-XLPZGREQSA-N 0 0 201.291 0.379 10 0 BCAERN CC1(C)CCN(CCC(N)=S)C1=O ZINC000306446049 360008843 /nfs/dbraw/zinc/00/88/43/360008843.db2.gz ULCZWEUMYWCUGI-UHFFFAOYSA-N 0 0 200.307 0.921 10 0 BCAERN O=C1CN[C@@H](c2cc(Br)co2)N1 ZINC000306449466 360016063 /nfs/dbraw/zinc/01/60/63/360016063.db2.gz MSRPARULUJQEMR-SSDOTTSWSA-N 0 0 231.049 0.760 10 0 BCAERN Cn1ncnc1C(=O)c1ccccc1N ZINC000306449615 360017532 /nfs/dbraw/zinc/01/75/32/360017532.db2.gz AUZGAVOGELIYEZ-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN O=C1CN[C@H](c2occc2Br)N1 ZINC000306448407 360023856 /nfs/dbraw/zinc/02/38/56/360023856.db2.gz ICQMGPUJIJWPNQ-ZETCQYMHSA-N 0 0 231.049 0.760 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000040726294 360032155 /nfs/dbraw/zinc/03/21/55/360032155.db2.gz DYRHUZXPHXMOSQ-ZETCQYMHSA-N 0 0 215.278 0.440 10 0 BCAERN CNC(=S)N1C[C@H](C)OCC1(C)C ZINC000306451902 360034451 /nfs/dbraw/zinc/03/44/51/360034451.db2.gz WUKDIZNDZUECFX-ZETCQYMHSA-N 0 0 202.323 0.990 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@@H]1CCCO1 ZINC000536956798 360007560 /nfs/dbraw/zinc/00/75/60/360007560.db2.gz AHZLPPCHKHBWSJ-YUMQZZPRSA-N 0 0 201.266 0.834 10 0 BCAERN O=C(OC(F)(F)F)[C@@H]1COCCO1 ZINC000306473232 360093747 /nfs/dbraw/zinc/09/37/47/360093747.db2.gz UPBXYBQFEPCCPX-BYPYZUCNSA-N 0 0 200.112 0.465 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2ccc(F)cn2)C1=O ZINC000090031414 360055468 /nfs/dbraw/zinc/05/54/68/360055468.db2.gz OZVXRWOAJLOYSH-MRVPVSSYSA-N 0 0 237.234 0.780 10 0 BCAERN CO[C@@H]1CCCC[C@H]1N1C[C@@H](O)CO1 ZINC000306459415 360056956 /nfs/dbraw/zinc/05/69/56/360056956.db2.gz DMUCDCRNZWQKED-OPRDCNLKSA-N 0 0 201.266 0.552 10 0 BCAERN COC(=O)[C@]1(O)CCO[C@@H](C(F)(F)F)C1 ZINC000306460004 360058062 /nfs/dbraw/zinc/05/80/62/360058062.db2.gz FGPFKBOXSVVVFM-VDTYLAMSSA-N 0 0 228.166 0.632 10 0 BCAERN O=C([O-])C1(Cc2csnn2)CC[NH2+]CC1 ZINC000306460774 360074690 /nfs/dbraw/zinc/07/46/90/360074690.db2.gz FRSCDDGLBITZNS-UHFFFAOYSA-N 0 0 227.289 0.535 10 0 BCAERN C[C@H]1C[C@@H]1[C@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000306465555 360078449 /nfs/dbraw/zinc/07/84/49/360078449.db2.gz FERRGMVONIFGMR-UYXSQOIJSA-N 0 0 203.307 0.418 10 0 BCAERN Cn1nc(NC(N)=O)cc1Br ZINC000306465717 360078988 /nfs/dbraw/zinc/07/89/88/360078988.db2.gz ONMHBEMQSHRYAC-UHFFFAOYSA-N 0 0 219.042 0.673 10 0 BCAERN Cn1cc(Cn2ncc(Cl)c2N)nn1 ZINC000306468599 360083054 /nfs/dbraw/zinc/08/30/54/360083054.db2.gz OBWAKJOZVSZXAH-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN CN1CC(Nc2ncnc(Cl)c2C=O)C1 ZINC000306469114 360084296 /nfs/dbraw/zinc/08/42/96/360084296.db2.gz OTJVVCCIMCWMQS-UHFFFAOYSA-N 0 0 226.667 0.668 10 0 BCAERN Cn1ncnc1C(=O)[C@H]1CSCCN1C ZINC000306469630 360087752 /nfs/dbraw/zinc/08/77/52/360087752.db2.gz PPWVTTSESYUCFL-SSDOTTSWSA-N 0 0 226.305 0.045 10 0 BCAERN CC1(C)[NH2+]CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000306476024 360109332 /nfs/dbraw/zinc/10/93/32/360109332.db2.gz UUUOPDHHXFKCTR-RXMQYKEDSA-N 0 0 210.199 0.805 10 0 BCAERN O=C1CC(=O)N(CCC2CCOCC2)C1 ZINC000306478151 360125262 /nfs/dbraw/zinc/12/52/62/360125262.db2.gz ZHTMFBFNWYAJOF-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN Cn1ncc(Br)c1CNC1COC1 ZINC000306484867 360160476 /nfs/dbraw/zinc/16/04/76/360160476.db2.gz QXPDXLOQGMLHAZ-UHFFFAOYSA-N 0 0 246.108 0.671 10 0 BCAERN NC(=O)[C@@H]1COCCN1CCC1CCCC1 ZINC000092421429 360171320 /nfs/dbraw/zinc/17/13/20/360171320.db2.gz UPHVZSXSZYMHEI-NSHDSACASA-N 0 0 226.320 0.753 10 0 BCAERN Cc1csc(N[C@@H]2COC[C@H]2O)n1 ZINC000306489192 360176707 /nfs/dbraw/zinc/17/67/07/360176707.db2.gz LDMNHZVGYTZOTP-RNFRBKRXSA-N 0 0 200.263 0.623 10 0 BCAERN CN(C)[C@@H](C[NH3+])c1c(Br)cnn1C ZINC000306490645 360191531 /nfs/dbraw/zinc/19/15/31/360191531.db2.gz ZBPJFHZKDPILDM-ZETCQYMHSA-N 0 0 247.140 0.744 10 0 BCAERN CCOCCN(C)C(=O)[C@@H](C)COC ZINC000093031903 360212452 /nfs/dbraw/zinc/21/24/52/360212452.db2.gz WOZRJVCWGZWARZ-VIFPVBQESA-N 0 0 203.282 0.764 10 0 BCAERN CN(C(=O)C1CC=CC1)S(C)(=O)=O ZINC000306497898 360230488 /nfs/dbraw/zinc/23/04/88/360230488.db2.gz CHZCSWZEYJNACW-UHFFFAOYSA-N 0 0 203.263 0.371 10 0 BCAERN NS(=O)(=O)c1c[nH]nc1C1CCC1 ZINC000306504433 360303248 /nfs/dbraw/zinc/30/32/48/360303248.db2.gz YXACMSCNHORFEK-UHFFFAOYSA-N 0 0 201.251 0.325 10 0 BCAERN NC(=O)c1ccc(NCCN2CCOCC2)cc1 ZINC000020047055 181300106 /nfs/dbraw/zinc/30/01/06/181300106.db2.gz DKWONISIZDWPLA-UHFFFAOYSA-N 0 0 249.314 0.530 10 0 BCAERN Cc1ccccc1[C@@H]1NC(=O)[C@H]2COCCN21 ZINC000093884604 360286411 /nfs/dbraw/zinc/28/64/11/360286411.db2.gz RVKCDDLUCTUWFV-VXGBXAGGSA-N 0 0 232.283 0.824 10 0 BCAERN Cc1cccc(OS(N)(=O)=O)c1F ZINC000306513869 360339045 /nfs/dbraw/zinc/33/90/45/360339045.db2.gz SXIPSDZXISGJDV-UHFFFAOYSA-N 0 0 205.210 0.716 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000096554464 360349867 /nfs/dbraw/zinc/34/98/67/360349867.db2.gz QGZADCNONVVCFW-SCZZXKLOSA-N 0 0 224.304 0.817 10 0 BCAERN CCn1ccnc1CN1CN=NC1=S ZINC000306523940 360361925 /nfs/dbraw/zinc/36/19/25/360361925.db2.gz WDINMFXQABRVDS-UHFFFAOYSA-N 0 0 209.278 0.832 10 0 BCAERN C[C@@](O)(C[N@@H+]1CC2CCC1CC2)C(=O)[O-] ZINC000306522395 360363497 /nfs/dbraw/zinc/36/34/97/360363497.db2.gz PSABYVPMWCRLCW-NWGYLPEXSA-N 0 0 213.277 0.696 10 0 BCAERN O[C@H](Cc1csnn1)c1csnn1 ZINC000306535491 360399602 /nfs/dbraw/zinc/39/96/02/360399602.db2.gz PLPLCQHMHDYBNY-ZCFIWIBFSA-N 0 0 214.275 0.666 10 0 BCAERN CCC1N=NC(=S)N1NC(=S)NC ZINC000306530563 360378272 /nfs/dbraw/zinc/37/82/72/360378272.db2.gz HGSFTDXPSUUYHX-UHFFFAOYSA-N 0 0 217.323 0.177 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(C=O)c1 ZINC000306539193 360401179 /nfs/dbraw/zinc/40/11/79/360401179.db2.gz MYOUZFYGNUQJBM-UHFFFAOYSA-N 0 0 215.230 0.155 10 0 BCAERN CC(C)[S@@](=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000306536878 360398842 /nfs/dbraw/zinc/39/88/42/360398842.db2.gz HXDQCORJDORRMY-TVLCNXBWSA-N 0 0 221.322 0.140 10 0 BCAERN C[C@H]1C[C@@H](Nc2ncnc(N)n2)CS1 ZINC000306561806 360437616 /nfs/dbraw/zinc/43/76/16/360437616.db2.gz CANQWTQWINQMSZ-NTSWFWBYSA-N 0 0 211.294 0.760 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CCCO1 ZINC000614138820 363731696 /nfs/dbraw/zinc/73/16/96/363731696.db2.gz CLYZSHWXCDZEPA-BBBLOLIVSA-N 0 0 213.277 0.585 10 0 BCAERN O=C(C[C@@H]1CCCO1)N[C@@H]1CCC[C@@H](O)C1 ZINC000614142848 363732360 /nfs/dbraw/zinc/73/23/60/363732360.db2.gz IHNYSRNKDFXWBL-MXWKQRLJSA-N 0 0 227.304 0.975 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)[C@@H]1CCCO1 ZINC000306569742 360449097 /nfs/dbraw/zinc/44/90/97/360449097.db2.gz XEEUBWKUAVRXIP-SFGNSQDASA-N 0 0 200.234 0.886 10 0 BCAERN Cc1cnc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000614140748 363732833 /nfs/dbraw/zinc/73/28/33/363732833.db2.gz KIEVNVBZJMOTHR-NXEZZACHSA-N 0 0 235.287 0.818 10 0 BCAERN Cc1cnc(C(=O)N[C@H]2CCC[C@H](O)C2)cn1 ZINC000614140749 363732866 /nfs/dbraw/zinc/73/28/66/363732866.db2.gz KIEVNVBZJMOTHR-UWVGGRQHSA-N 0 0 235.287 0.818 10 0 BCAERN COCCCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000614144013 363733332 /nfs/dbraw/zinc/73/33/32/363733332.db2.gz MHUWRKLCEBJYJY-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN O=C(Cn1cccn1)N[C@@H]1CCC[C@@H](O)C1 ZINC000614142769 363733668 /nfs/dbraw/zinc/73/36/68/363733668.db2.gz FUPFNHVHEBOARE-NXEZZACHSA-N 0 0 223.276 0.303 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccc[nH]c1=O ZINC000614148496 363734417 /nfs/dbraw/zinc/73/44/17/363734417.db2.gz VDLAFGFJTZLMOQ-IUCAKERBSA-N 0 0 236.271 0.821 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)C1CCOCC1 ZINC000614147309 363734516 /nfs/dbraw/zinc/73/45/16/363734516.db2.gz WYXIBNQSCWQLTR-QWRGUYRKSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccc[nH]c1=O ZINC000614148497 363734596 /nfs/dbraw/zinc/73/45/96/363734596.db2.gz VDLAFGFJTZLMOQ-RKDXNWHRSA-N 0 0 236.271 0.821 10 0 BCAERN COC(=O)C(=O)N[C@@H]1CC2CCC1CC2 ZINC000306542761 360411597 /nfs/dbraw/zinc/41/15/97/360411597.db2.gz RGNNOMLCGPAPEE-AMDVSUOASA-N 0 0 211.261 0.854 10 0 BCAERN O[C@@H]1COC[C@H]1SC[C@@H]1CCCO1 ZINC000306542211 360412192 /nfs/dbraw/zinc/41/21/92/360412192.db2.gz UPATWXISSDWGNP-DJLDLDEBSA-N 0 0 204.291 0.658 10 0 BCAERN O=C1NCC[C@H]1NCc1ccc(Cl)o1 ZINC000306547332 360416534 /nfs/dbraw/zinc/41/65/34/360416534.db2.gz CCPMWXMSFUHOLR-SSDOTTSWSA-N 0 0 214.652 0.911 10 0 BCAERN Cn1nnnc1CNC(=O)OCc1ccccc1 ZINC000306553876 360426591 /nfs/dbraw/zinc/42/65/91/360426591.db2.gz BROZJDSOPAUEHR-UHFFFAOYSA-N 0 0 247.258 0.637 10 0 BCAERN CC[C@@H](CO)Nc1nnc(Cl)c(N)n1 ZINC000306554778 360427913 /nfs/dbraw/zinc/42/79/13/360427913.db2.gz LOOSSYAWFCBGSX-BYPYZUCNSA-N 0 0 217.660 0.290 10 0 BCAERN C=CS(=O)(=O)c1ccc(S(C)(=O)=O)cn1 ZINC000306555340 360428932 /nfs/dbraw/zinc/42/89/32/360428932.db2.gz BVXMGDYCFDTRPV-UHFFFAOYSA-N 0 0 247.297 0.402 10 0 BCAERN CSC1([C@H]2NCCNC2=O)CCC1 ZINC000306557358 360432070 /nfs/dbraw/zinc/43/20/70/360432070.db2.gz HFDFYRWTSBARTF-ZETCQYMHSA-N 0 0 200.307 0.360 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1c1nc(N)ns1 ZINC000306560139 360435197 /nfs/dbraw/zinc/43/51/97/360435197.db2.gz RHCYWNBUESQBHD-WDSKDSINSA-N 0 0 214.294 0.470 10 0 BCAERN Clc1nccc(CN2CCOCC2)n1 ZINC000306560322 360435523 /nfs/dbraw/zinc/43/55/23/360435523.db2.gz RNPZTMWFIGQEML-UHFFFAOYSA-N 0 0 213.668 0.962 10 0 BCAERN Cn1cc(C(=O)C2(O)CCCCC2)nn1 ZINC000306580565 360471753 /nfs/dbraw/zinc/47/17/53/360471753.db2.gz OMDABXUBYICHKG-UHFFFAOYSA-N 0 0 209.249 0.693 10 0 BCAERN CC1(C)C[C@H]1[C@@H]1CS(=O)(=O)CCN1 ZINC000306580377 360471770 /nfs/dbraw/zinc/47/17/70/360471770.db2.gz NTMRQYHWJLLVKN-YUMQZZPRSA-N 0 0 203.307 0.419 10 0 BCAERN Nc1nnc(S[C@@H]2CCNC2=O)s1 ZINC000306581677 360478884 /nfs/dbraw/zinc/47/88/84/360478884.db2.gz ZXPSIXAOQQJCOG-GSVOUGTGSA-N 0 0 216.291 0.101 10 0 BCAERN Cc1nnc(C(=O)c2csnn2)n1C ZINC000306583841 360482446 /nfs/dbraw/zinc/48/24/46/360482446.db2.gz REQBYDBOIVCXBG-UHFFFAOYSA-N 0 0 209.234 0.206 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1[C@H]1CCSC1 ZINC000231473612 360452598 /nfs/dbraw/zinc/45/25/98/360452598.db2.gz HPLUGXBLZGOFQK-YFKPBYRVSA-N 0 0 232.692 0.868 10 0 BCAERN NC(=O)c1ccc(OC2CC2)cc1C(N)=O ZINC000095736875 181301355 /nfs/dbraw/zinc/30/13/55/181301355.db2.gz DTWOIFKYBAUXRS-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN NC(=S)c1ncccc1-n1cncn1 ZINC000130476627 360523224 /nfs/dbraw/zinc/52/32/24/360523224.db2.gz LWOFLEBFFYZIPJ-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN O=C1[N-]C(=O)[C@@]2(CC[N@H+](Cc3ccccc3)C2)O1 ZINC000306603292 360529950 /nfs/dbraw/zinc/52/99/50/360529950.db2.gz DJMOSSVTWMUJNF-ZDUSSCGKSA-N 0 0 246.266 0.898 10 0 BCAERN CCn1nncc1C(=O)c1cnsn1 ZINC000300780567 360503218 /nfs/dbraw/zinc/50/32/18/360503218.db2.gz BFFAVIUWIWRCLO-UHFFFAOYSA-N 0 0 209.234 0.381 10 0 BCAERN CNC(=O)CSc1ncnc(Cl)c1N ZINC000300792894 360503919 /nfs/dbraw/zinc/50/39/19/360503919.db2.gz HSXHVMNGGIZJSB-UHFFFAOYSA-N 0 0 232.696 0.550 10 0 BCAERN NS(=O)(=O)N1CCc2ccc(F)cc21 ZINC000058508108 360511399 /nfs/dbraw/zinc/51/13/99/360511399.db2.gz PHWPWQWBYWXBKG-UHFFFAOYSA-N 0 0 216.237 0.392 10 0 BCAERN C[C@@H]1[C@](O)(c2ccns2)CCS1(=O)=O ZINC000306595967 360515232 /nfs/dbraw/zinc/51/52/32/360515232.db2.gz YFTQVBGJRSYQCL-SVRRBLITSA-N 0 0 233.314 0.538 10 0 BCAERN CNC(=O)CS[C@H]1CCC(=O)[C@@H]1C ZINC000300817064 360517408 /nfs/dbraw/zinc/51/74/08/360517408.db2.gz MDXCSOFFRPOGMJ-XPUUQOCRSA-N 0 0 201.291 0.833 10 0 BCAERN CNC(=O)CS[C@@H]1CCC(=O)[C@H]1C ZINC000300817058 360517631 /nfs/dbraw/zinc/51/76/31/360517631.db2.gz MDXCSOFFRPOGMJ-HTRCEHHLSA-N 0 0 201.291 0.833 10 0 BCAERN CNC(=O)CS[C@@H]1CCC(=O)[C@@H]1C ZINC000300817060 360517769 /nfs/dbraw/zinc/51/77/69/360517769.db2.gz MDXCSOFFRPOGMJ-POYBYMJQSA-N 0 0 201.291 0.833 10 0 BCAERN O=C(N1CCSC1)[C@@]1(O)CCSC1 ZINC000306598849 360518644 /nfs/dbraw/zinc/51/86/44/360518644.db2.gz GNVJRMPVEKXLNB-MRVPVSSYSA-N 0 0 219.331 0.387 10 0 BCAERN C[C@@H]1CCSC2(COCCOC2)N1 ZINC000306608698 360560627 /nfs/dbraw/zinc/56/06/27/360560627.db2.gz WTYGSDDQFZWVNU-MRVPVSSYSA-N 0 0 203.307 0.845 10 0 BCAERN NC(=O)c1ccc2c(c1)nc1n2CCOC1 ZINC000226251959 181302060 /nfs/dbraw/zinc/30/20/60/181302060.db2.gz FDERICWPRMRICZ-UHFFFAOYSA-N 0 0 217.228 0.665 10 0 BCAERN O=c1[nH]c2[nH]cc(Br)c2c(=O)[nH]1 ZINC000238051274 360542651 /nfs/dbraw/zinc/54/26/51/360542651.db2.gz QBSOOLIKMJIHCM-UHFFFAOYSA-N 0 0 230.021 0.307 10 0 BCAERN CC[C@@H](NC(=O)C1(C)CCCC1)C(N)=O ZINC000379211196 360545673 /nfs/dbraw/zinc/54/56/73/360545673.db2.gz DXWGJMLWDMGJAZ-MRVPVSSYSA-N 0 0 212.293 0.947 10 0 BCAERN C[C@@H](NC(=O)CCN1C(=O)CCC1=O)C1CC1 ZINC000061527146 360640577 /nfs/dbraw/zinc/64/05/77/360640577.db2.gz CGCYOTHXTBFIBR-MRVPVSSYSA-N 0 0 238.287 0.440 10 0 BCAERN CC1CC(C(=O)N[C@H]2COCCC2=O)C1 ZINC000628888118 360728267 /nfs/dbraw/zinc/72/82/67/360728267.db2.gz HONNZXVLHBQPOA-HACHORDNSA-N 0 0 211.261 0.507 10 0 BCAERN NC(=O)c1cccnc1NC[C@@H]1CCOC1 ZINC000037988190 181307437 /nfs/dbraw/zinc/30/74/37/181307437.db2.gz ULVOADMCYPWNRY-QMMMGPOBSA-N 0 0 221.260 0.629 10 0 BCAERN O=C(N[C@@H]1COCCC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000628875941 360718431 /nfs/dbraw/zinc/71/84/31/360718431.db2.gz CRLGMZAEGJGCBB-UTINFBMNSA-N 0 0 223.272 0.507 10 0 BCAERN Cc1ccc(O)cc1NC(=O)[C@@H](C)NC(N)=O ZINC000628910179 360743637 /nfs/dbraw/zinc/74/36/37/360743637.db2.gz VILTZIXRYRQCSP-SSDOTTSWSA-N 0 0 237.259 0.696 10 0 BCAERN NC(=O)c1cnc(C=O)c(OC2CC2)c1 ZINC000095741713 181308275 /nfs/dbraw/zinc/30/82/75/181308275.db2.gz UFDRVPGEIBUNKY-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1cnc([C@H]2CCCO2)nc1N ZINC000076899242 181308312 /nfs/dbraw/zinc/30/83/12/181308312.db2.gz LHNZWPKXDMXNAR-ZCFIWIBFSA-N 0 0 208.221 0.009 10 0 BCAERN NC(=O)c1coc(-c2ccc(CO)o2)n1 ZINC000026727134 181311327 /nfs/dbraw/zinc/31/13/27/181311327.db2.gz OIYFRJKLNSBISS-UHFFFAOYSA-N 0 0 208.173 0.526 10 0 BCAERN NC(=O)c1cncnc1C(F)(F)Cl ZINC000090585891 181310351 /nfs/dbraw/zinc/31/03/51/181310351.db2.gz YGQZPJQLFNFYDL-UHFFFAOYSA-N 0 0 207.567 0.864 10 0 BCAERN NC(=O)c1nc(-c2ccccc2)c[nH]c1=O ZINC000139221695 181312465 /nfs/dbraw/zinc/31/24/65/181312465.db2.gz DZOPUMNBCCQZBW-UHFFFAOYSA-N 0 0 215.212 0.536 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 ZINC000629075213 360863864 /nfs/dbraw/zinc/86/38/64/360863864.db2.gz ACXMCUVRHHZJRN-IMSYWVGJSA-N 0 0 213.277 0.299 10 0 BCAERN NC(=O)c1snc(-c2ccncc2)c1N ZINC000077013089 181315133 /nfs/dbraw/zinc/31/51/33/181315133.db2.gz FLNWAKNOLACRRS-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN NC(=S)Cc1ccc(OCCO)cc1 ZINC000019966600 181317034 /nfs/dbraw/zinc/31/70/34/181317034.db2.gz GVWCMFALOGBBHZ-UHFFFAOYSA-N 0 0 211.286 0.886 10 0 BCAERN NC(=S)CCn1nc2ccccn2c1=O ZINC000019513381 181316152 /nfs/dbraw/zinc/31/61/52/181316152.db2.gz IWRLTPFYQKZJTB-UHFFFAOYSA-N 0 0 222.273 0.172 10 0 BCAERN NC(=S)Cn1c(=O)oc2ccccc21 ZINC000019486227 181317207 /nfs/dbraw/zinc/31/72/07/181317207.db2.gz YNLODETXORZCSD-UHFFFAOYSA-N 0 0 208.242 0.881 10 0 BCAERN NC(=S)CNC(=O)c1ccc2nccnc2c1 ZINC000061415203 181316428 /nfs/dbraw/zinc/31/64/28/181316428.db2.gz XSUOYCMXTQHAFU-UHFFFAOYSA-N 0 0 246.295 0.646 10 0 BCAERN NC(=S)Cc1csc(NC=O)n1 ZINC000083343638 181317102 /nfs/dbraw/zinc/31/71/02/181317102.db2.gz LMGSWRDXSUVMEQ-UHFFFAOYSA-N 0 0 201.276 0.540 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C12CCC(CC1)C2 ZINC000629236707 360963525 /nfs/dbraw/zinc/96/35/25/360963525.db2.gz MDHMVBIVJQRREO-ZRZGDYATSA-N 0 0 239.315 0.833 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@@H]1O)C1CC1 ZINC000629235829 360963541 /nfs/dbraw/zinc/96/35/41/360963541.db2.gz QBOSKXDUNDJXJP-HGNGGELXSA-N 0 0 213.277 0.299 10 0 BCAERN CC[C@H](C)CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629235549 360963725 /nfs/dbraw/zinc/96/37/25/360963725.db2.gz JBZUJYJQGHIUQP-AEJSXWLSSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C12CCC(CC1)C2 ZINC000629236686 360963825 /nfs/dbraw/zinc/96/38/25/360963825.db2.gz MDHMVBIVJQRREO-PCQVFGIUSA-N 0 0 239.315 0.833 10 0 BCAERN CCC1(C(=O)N[C@H]2CCOC[C@H]2O)CC1 ZINC000629237473 360965603 /nfs/dbraw/zinc/96/56/03/360965603.db2.gz WLSCHMHFPQDJRR-DTWKUNHWSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1ccncc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629238096 360966122 /nfs/dbraw/zinc/96/61/22/360966122.db2.gz UAPCUZKQGCKRHD-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN CCc1occc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629237658 360966306 /nfs/dbraw/zinc/96/63/06/360966306.db2.gz CLFTWEANNYQWNN-UWVGGRQHSA-N 0 0 239.271 0.722 10 0 BCAERN CC(C)C[C@H](C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629240370 360968541 /nfs/dbraw/zinc/96/85/41/360968541.db2.gz WUANNRNEIARJTA-GARJFASQSA-N 0 0 229.320 0.935 10 0 BCAERN NC(=S)N[C@@H]1c2ccccc2C[C@H]1O ZINC000033892687 181319852 /nfs/dbraw/zinc/31/98/52/181319852.db2.gz VYMANYOHQDLION-RKDXNWHRSA-N 0 0 208.286 0.478 10 0 BCAERN CC(F)(F)CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629241868 360969244 /nfs/dbraw/zinc/96/92/44/360969244.db2.gz ZVFGCIHQKMNRPZ-RQJHMYQMSA-N 0 0 223.219 0.298 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@H]2O)ccn1 ZINC000629243405 360970338 /nfs/dbraw/zinc/97/03/38/360970338.db2.gz PVGUONOZQISXKC-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN NC(=S)NCc1ccc2c(c1)OCO2 ZINC000041224831 181318727 /nfs/dbraw/zinc/31/87/27/181318727.db2.gz ODHBVBFKDSXSDL-UHFFFAOYSA-N 0 0 210.258 0.749 10 0 BCAERN O=C(CCc1ccccc1)N[C@H]1CCOC[C@H]1O ZINC000629216485 360953911 /nfs/dbraw/zinc/95/39/11/360953911.db2.gz HAWPPLCJHBLNMG-QWHCGFSZSA-N 0 0 249.310 0.885 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccccc1 ZINC000629216323 360954068 /nfs/dbraw/zinc/95/40/68/360954068.db2.gz DDKYRFWWHMUQCE-QWRGUYRKSA-N 0 0 221.256 0.566 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccs1 ZINC000629217520 360954639 /nfs/dbraw/zinc/95/46/39/360954639.db2.gz DFZCGQVMJRYTPO-SFYZADRCSA-N 0 0 227.285 0.628 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccco1 ZINC000629217199 360954684 /nfs/dbraw/zinc/95/46/84/360954684.db2.gz ZCKKFCLVYPTAOW-YUMQZZPRSA-N 0 0 211.217 0.159 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2O)cc1 ZINC000629218828 360956651 /nfs/dbraw/zinc/95/66/51/360956651.db2.gz VHVVQIMBUCHJGG-NEPJUHHUSA-N 0 0 235.283 0.875 10 0 BCAERN O=C(CC[C@@H]1CCCO1)N[C@H]1CCOC[C@H]1O ZINC000629224778 360957480 /nfs/dbraw/zinc/95/74/80/360957480.db2.gz NXIUFROCACKYPJ-GARJFASQSA-N 0 0 243.303 0.212 10 0 BCAERN O=C(CC(F)(F)F)N[C@@H]1CCOC[C@@H]1O ZINC000629225831 360958125 /nfs/dbraw/zinc/95/81/25/360958125.db2.gz BKZPVEKALKCIMT-RITPCOANSA-N 0 0 227.182 0.205 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2O)c(C)o1 ZINC000629221098 360958320 /nfs/dbraw/zinc/95/83/20/360958320.db2.gz LLFIVSAUNLSELN-QWRGUYRKSA-N 0 0 239.271 0.776 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccc(Cl)o1 ZINC000629228692 360960182 /nfs/dbraw/zinc/96/01/82/360960182.db2.gz RPODECMKTHBGHE-BQBZGAKWSA-N 0 0 245.662 0.813 10 0 BCAERN Cc1cccc(CC(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000629231486 360960965 /nfs/dbraw/zinc/96/09/65/360960965.db2.gz VBUAWAHQMMFIJR-STQMWFEESA-N 0 0 249.310 0.804 10 0 BCAERN Cc1cccc(CC(=O)N[C@H]2CCOC[C@H]2O)c1 ZINC000629231485 360961045 /nfs/dbraw/zinc/96/10/45/360961045.db2.gz VBUAWAHQMMFIJR-QWHCGFSZSA-N 0 0 249.310 0.804 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CCSCC1 ZINC000629231408 360961321 /nfs/dbraw/zinc/96/13/21/360961321.db2.gz AZRIHZZJEZIYDW-VHSXEESVSA-N 0 0 245.344 0.396 10 0 BCAERN Cc1ncccc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629232447 360962141 /nfs/dbraw/zinc/96/21/41/360962141.db2.gz JYOLKEMVTYORGH-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@@H]1O)C(C)(C)C ZINC000629233712 360962384 /nfs/dbraw/zinc/96/23/84/360962384.db2.gz AYWZJLIEPIJQQP-UTLUCORTSA-N 0 0 229.320 0.935 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccoc1Cl ZINC000629235215 360962713 /nfs/dbraw/zinc/96/27/13/360962713.db2.gz HAFUBXNRTKMAEN-JGVFFNPUSA-N 0 0 245.662 0.813 10 0 BCAERN NC(=S)c1cc2cccnc2nc1N ZINC000039208442 181320653 /nfs/dbraw/zinc/32/06/53/181320653.db2.gz KLFIFHJJGNHINM-UHFFFAOYSA-N 0 0 204.258 0.846 10 0 BCAERN c1cnc2c(n1)CCC[C@@H]2NC1=NCCO1 ZINC000115585428 370671558 /nfs/dbraw/zinc/67/15/58/370671558.db2.gz RBDNHFXUULLMLD-VIFPVBQESA-N 0 0 218.260 0.830 10 0 BCAERN c1cnc2c(n1)CCC[C@H]2NC1=NCCO1 ZINC000115585426 370671291 /nfs/dbraw/zinc/67/12/91/370671291.db2.gz RBDNHFXUULLMLD-SECBINFHSA-N 0 0 218.260 0.830 10 0 BCAERN CCNS(=O)(=O)c1ccc(C)nc1C ZINC000306613990 361086015 /nfs/dbraw/zinc/08/60/15/361086015.db2.gz ABXXCKBZDCNFON-UHFFFAOYSA-N 0 0 214.290 0.997 10 0 BCAERN NC(=O)N1CCC[C@H]1c1cccnc1N ZINC000238576938 361157228 /nfs/dbraw/zinc/15/72/28/361157228.db2.gz CFEXEFWQORTZGA-QMMMGPOBSA-N 0 0 206.249 0.879 10 0 BCAERN NC(=O)c1nccc(OC(F)(F)F)c1O ZINC000238663094 361175707 /nfs/dbraw/zinc/17/57/07/361175707.db2.gz JISHOFJUDVTVRA-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN C[C@@H]1C[NH2+]C[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000306619177 361194589 /nfs/dbraw/zinc/19/45/89/361194589.db2.gz UPFLPSBZAYPODU-WDSKDSINSA-N 0 0 210.199 0.663 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@@H](O)C1 ZINC000306626946 361291218 /nfs/dbraw/zinc/29/12/18/361291218.db2.gz IGNYSUYTGNUCIZ-HRDYMLBCSA-N 0 0 201.266 0.408 10 0 BCAERN CC[C@@H]1SC(N[C@H](C)C(N)=O)=N[C@@H]1C ZINC000306626239 361292858 /nfs/dbraw/zinc/29/28/58/361292858.db2.gz HPAMXFFUQGMEMW-QYNIQEEDSA-N 0 0 215.322 0.720 10 0 BCAERN CC1CC(C(=O)NC[C@@]2(O)CCO[C@@H]2C)C1 ZINC000579193415 366731562 /nfs/dbraw/zinc/73/15/62/366731562.db2.gz LLFYFNDWVFGILH-MAGXCGIYSA-N 0 0 227.304 0.689 10 0 BCAERN [NH3+]C1(C(=O)[O-])COc2ccccc2OC1 ZINC000001548895 181329671 /nfs/dbraw/zinc/32/96/71/181329671.db2.gz XTZMUKVMOKMMEJ-UHFFFAOYSA-N 0 0 209.201 0.240 10 0 BCAERN Cc1cnc(N2CC[C@H](CCO)C2)nc1 ZINC000162937335 361371963 /nfs/dbraw/zinc/37/19/63/361371963.db2.gz PHPFBBRPZVBEKZ-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN NC(=O)NC(=O)c1cncc(Br)c1 ZINC000070044910 361385031 /nfs/dbraw/zinc/38/50/31/361385031.db2.gz RZDAHUUYFXLQJE-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN Nc1cccnc1[S@](=O)[C@H]1CCOC1 ZINC000070072842 361402453 /nfs/dbraw/zinc/40/24/53/361402453.db2.gz IHEAFEMFOYWYFZ-WJWGPLDTSA-N 0 0 212.274 0.560 10 0 BCAERN Cn1c(S[C@@H]2CCC(=O)C2)n[nH]c1=O ZINC000070234008 361489176 /nfs/dbraw/zinc/48/91/76/361489176.db2.gz QFBRVPXARCZWOR-ZCFIWIBFSA-N 0 0 213.262 0.322 10 0 BCAERN CONS(=O)(=O)c1cccc(F)c1 ZINC000070267233 361500478 /nfs/dbraw/zinc/50/04/78/361500478.db2.gz PVDIFLIRASVJJK-UHFFFAOYSA-N 0 0 205.210 0.665 10 0 BCAERN CCC(O)(CC)CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000629638337 361527000 /nfs/dbraw/zinc/52/70/00/361527000.db2.gz IJOPELNSAWZJPR-VIFPVBQESA-N 0 0 242.319 0.132 10 0 BCAERN COC(=O)[C@@H](C1CC1)[N@@H+]1CC[C@H](CCO)C1 ZINC000163497585 361496954 /nfs/dbraw/zinc/49/69/54/361496954.db2.gz ZHONATUABGLCFN-MWLCHTKSSA-N 0 0 227.304 0.642 10 0 BCAERN CC(C)n1nnnc1CN(C)[C@@H](C)C(C)(C)O ZINC000448547247 201204169 /nfs/dbraw/zinc/20/41/69/201204169.db2.gz UCHUAYDGHUMGSB-VIFPVBQESA-N 0 0 241.339 0.845 10 0 BCAERN NC(=S)c1cnc(-n2ccnc2)cn1 ZINC000070582330 361571279 /nfs/dbraw/zinc/57/12/79/361571279.db2.gz DNUUHIWNWPEDJE-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN C=CC(=O)Nc1ccc(=O)n(CCOC)c1 ZINC000037013996 361591925 /nfs/dbraw/zinc/59/19/25/361591925.db2.gz QNWRABWTSFKYBM-UHFFFAOYSA-N 0 0 222.244 0.619 10 0 BCAERN NC(=O)NCC(F)(F)Br ZINC000306639263 361591951 /nfs/dbraw/zinc/59/19/51/361591951.db2.gz CNDSCWJAGBGTDD-UHFFFAOYSA-N 0 0 202.986 0.642 10 0 BCAERN [NH3+]C1CC(NS(=O)(=O)c2ccccc2F)C1 ZINC000036265943 181340250 /nfs/dbraw/zinc/34/02/50/181340250.db2.gz GBWNWRWHQPYOCE-UHFFFAOYSA-N 0 0 244.291 0.594 10 0 BCAERN NC1=[NH+][C@@H]2CS[C@@H](CCCCC(=O)[O-])[C@@H]2N1 ZINC000003870809 181339096 /nfs/dbraw/zinc/33/90/96/181339096.db2.gz WWVANQJRLPIHNS-BKPPORCPSA-N 0 0 243.332 0.402 10 0 in-vivo BCAERN OCc1ccnc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000310005035 491159050 /nfs/dbraw/zinc/15/90/50/491159050.db2.gz GFSMWHNHORHFCQ-PSASIEDQSA-N 0 0 223.276 0.684 10 0 BCAERN O=S1(=O)CCc2[nH]c(=S)sc2C1 ZINC000070598297 361581672 /nfs/dbraw/zinc/58/16/72/361581672.db2.gz QFAWKNLXDHKDKU-UHFFFAOYSA-N 0 0 221.328 0.903 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H]1[N@H+]1CCSC[C@H]1CO ZINC000306640175 361588956 /nfs/dbraw/zinc/58/89/56/361588956.db2.gz PBUDMSHZDHMKEP-IWSPIJDZSA-N 0 0 231.317 0.259 10 0 BCAERN CC(C)n1cnc2c1c(=O)[nH]c(=O)n2C ZINC000013215331 361629541 /nfs/dbraw/zinc/62/95/41/361629541.db2.gz LODKTWHLAOLRQK-UHFFFAOYSA-N 0 0 208.221 0.004 10 0 BCAERN [NH3+]C1CCN(C[C@@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395396 181345245 /nfs/dbraw/zinc/34/52/45/181345245.db2.gz AGNNBGDLUOLGGW-VHSXEESVSA-N 0 0 228.292 0.042 10 0 BCAERN O=C(NCCSC[C@@H](O)CO)C1CCCC1 ZINC000155295677 201314067 /nfs/dbraw/zinc/31/40/67/201314067.db2.gz WPUOLNMAYGLRDG-JTQLQIEISA-N 0 0 247.360 0.379 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@@H]1C(N)=S ZINC000070661864 361700412 /nfs/dbraw/zinc/70/04/12/361700412.db2.gz FWDDDQFBERGIKD-SSDOTTSWSA-N 0 0 236.362 0.475 10 0 BCAERN [NH3+]C1CCN(Cc2csc(C(=O)[O-])n2)CC1 ZINC000042429948 181345426 /nfs/dbraw/zinc/34/54/26/181345426.db2.gz YOUKYBFCFCENSP-UHFFFAOYSA-N 0 0 241.316 0.764 10 0 BCAERN [NH3+]CC(=O)N1CC[C@@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095077483 181349316 /nfs/dbraw/zinc/34/93/16/181349316.db2.gz RETHAGHRCDEQKV-GZMMTYOYSA-N 0 0 226.276 0.049 10 0 BCAERN [NH3+]CC(=O)N1CC[C@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095077484 181350372 /nfs/dbraw/zinc/35/03/72/181350372.db2.gz RETHAGHRCDEQKV-KWQFWETISA-N 0 0 226.276 0.049 10 0 BCAERN CN(C)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000214862724 363846369 /nfs/dbraw/zinc/84/63/69/363846369.db2.gz HOTBFQFZHWJTOM-BDAKNGLRSA-N 0 0 220.338 0.408 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC000614620391 363910961 /nfs/dbraw/zinc/91/09/61/363910961.db2.gz LBVJYZMEBJKUOE-MTVMDMGHSA-N 0 0 239.315 0.641 10 0 BCAERN CO[C@H](Cn1ccc(=O)c(N)c1)C1CC1 ZINC000400169620 541305128 /nfs/dbraw/zinc/30/51/28/541305128.db2.gz MNTDBULLUZLWJI-LLVKDONJSA-N 0 0 208.261 0.856 10 0 BCAERN NS(=O)(=O)[C@@H]1CCO[C@H](C(F)(F)F)C1 ZINC000306365958 541312737 /nfs/dbraw/zinc/31/27/37/541312737.db2.gz JLQLEHXENFYBPL-UHNVWZDZSA-N 0 0 233.211 0.385 10 0 BCAERN CN1CCO[C@H](C(=O)Cc2ccoc2)C1 ZINC000130666686 363934116 /nfs/dbraw/zinc/93/41/16/363934116.db2.gz MTRBKYYFXQIKMH-NSHDSACASA-N 0 0 209.245 0.722 10 0 BCAERN CC(=O)[C@H](C(C)C)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000252606228 363993585 /nfs/dbraw/zinc/99/35/85/363993585.db2.gz QJMUHCWAZXMZLC-BBBLOLIVSA-N 0 0 234.317 0.253 10 0 BCAERN CC[C@H](C(C)=O)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000252600055 363983784 /nfs/dbraw/zinc/98/37/84/363983784.db2.gz LGGFLEKBEDVTIU-IWSPIJDZSA-N 0 0 220.290 0.007 10 0 BCAERN O=Cc1ccc(CN2C(=O)CCC2=O)o1 ZINC000161296487 363988679 /nfs/dbraw/zinc/98/86/79/363988679.db2.gz FUGPVHKTGBPGKN-UHFFFAOYSA-N 0 0 207.185 0.741 10 0 BCAERN Cc1c(Cl)cnn1[C@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000725256048 541332750 /nfs/dbraw/zinc/33/27/50/541332750.db2.gz QMICEPQOTHGFDG-IYSWYEEDSA-N 0 0 217.656 0.818 10 0 BCAERN COC(=O)[C@@H](CC(C)=O)C(=O)C(C)C ZINC000725248308 541330304 /nfs/dbraw/zinc/33/03/04/541330304.db2.gz QSVNESFMIILERC-QMMMGPOBSA-N 0 0 200.234 0.980 10 0 BCAERN CC[C@](C)(NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000618957304 364043899 /nfs/dbraw/zinc/04/38/99/364043899.db2.gz PWZFSJLSJIDCPM-PELKAZGASA-N 0 0 224.304 0.817 10 0 BCAERN CC[C@](C)(NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000618957307 364044041 /nfs/dbraw/zinc/04/40/41/364044041.db2.gz PWZFSJLSJIDCPM-UFBFGSQYSA-N 0 0 224.304 0.817 10 0 BCAERN CCCCNC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000630401562 364129694 /nfs/dbraw/zinc/12/96/94/364129694.db2.gz ZTBCCDDQLMTOKL-NSHDSACASA-N 0 0 243.351 0.759 10 0 BCAERN Cc1n[nH]cc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000067952539 370725963 /nfs/dbraw/zinc/72/59/63/370725963.db2.gz ZGTRQISRMCEVRE-YUMQZZPRSA-N 0 0 223.276 0.968 10 0 BCAERN [NH3+]CC1(CS(=O)(=O)[O-])CCCCC1 ZINC000038917067 181360658 /nfs/dbraw/zinc/36/06/58/181360658.db2.gz SRFGZWYLQJNPEF-UHFFFAOYSA-N 0 0 207.295 0.783 10 0 BCAERN CCOC(=O)C(C)(C)c1cc(N)n(C)n1 ZINC000116426189 370769401 /nfs/dbraw/zinc/76/94/01/370769401.db2.gz ICVRDIMDMFQXSP-UHFFFAOYSA-N 0 0 211.265 0.843 10 0 BCAERN O=Cc1ccc(CN2CCOCC2=O)o1 ZINC000161303411 364265588 /nfs/dbraw/zinc/26/55/88/364265588.db2.gz SEASNLYOXVCIJM-UHFFFAOYSA-N 0 0 209.201 0.451 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@]12CCC[C@H]1C[NH2+]C2 ZINC000630570797 364265607 /nfs/dbraw/zinc/26/56/07/364265607.db2.gz FSFDBSQAUGYRHC-PTRXPTGYSA-N 0 0 240.303 0.308 10 0 BCAERN CC[C@H](N[C@@H]1CCO[C@@H]1C)C(=O)OC ZINC000134533886 364403976 /nfs/dbraw/zinc/40/39/76/364403976.db2.gz FSTHOBCIJOEBNU-HRDYMLBCSA-N 0 0 201.266 0.705 10 0 BCAERN CCOC(=O)CCC(=O)N[C@@H]1CCO[C@H]1C ZINC000134524502 364404391 /nfs/dbraw/zinc/40/43/91/364404391.db2.gz LLJKBHNJLOUALD-DTWKUNHWSA-N 0 0 229.276 0.623 10 0 BCAERN CC(C)(C)CCNC(=O)[C@H]1CNC(=O)C1 ZINC000136307200 364468282 /nfs/dbraw/zinc/46/82/82/364468282.db2.gz AKOUCTCPRRRFOS-MRVPVSSYSA-N 0 0 212.293 0.675 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@H](C)[C@H](C)C2)CCOC1 ZINC000356039058 366842361 /nfs/dbraw/zinc/84/23/61/366842361.db2.gz NNNJDCRTQXUGHN-UMNHJUIQSA-N 0 0 227.304 0.906 10 0 BCAERN O=c1ccnc(S[C@H]2CCC[C@@H]2O)[nH]1 ZINC000037696954 364531291 /nfs/dbraw/zinc/53/12/91/364531291.db2.gz BMKARZDDFVPPLO-BQBZGAKWSA-N 0 0 212.274 0.775 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000630762466 364541261 /nfs/dbraw/zinc/54/12/61/364541261.db2.gz BEONXOUPMBZEQZ-DCAQKATOSA-N 0 0 242.319 0.321 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cccc(N)c1=O ZINC000308801097 541367665 /nfs/dbraw/zinc/36/76/65/541367665.db2.gz MNMNMQKEVKRWAS-SECBINFHSA-N 0 0 210.277 0.838 10 0 BCAERN CN(C1CC1)S(=O)(=O)c1cn[nH]c1 ZINC000037744672 364574093 /nfs/dbraw/zinc/57/40/93/364574093.db2.gz PWIIUNMBIHYZGH-UHFFFAOYSA-N 0 0 201.251 0.193 10 0 BCAERN CN1CCO[C@H](C[N@H+](C)CCC(C)(C)O)C1 ZINC000674231299 487527929 /nfs/dbraw/zinc/52/79/29/487527929.db2.gz LKZSOAIOIYFHJP-LLVKDONJSA-N 0 0 230.352 0.410 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ocnc1C ZINC000261006884 541401377 /nfs/dbraw/zinc/40/13/77/541401377.db2.gz WNIZBXCORFNJII-UHFFFAOYSA-N 0 0 208.177 0.555 10 0 BCAERN CN1CCN(Cc2nc(C=O)cs2)CC1 ZINC000082688113 541432026 /nfs/dbraw/zinc/43/20/26/541432026.db2.gz FDQWRBBUNIDEMR-UHFFFAOYSA-N 0 0 225.317 0.703 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12COC[C@H]2C(C)C ZINC000669384260 541437266 /nfs/dbraw/zinc/43/72/66/541437266.db2.gz REQOTAYLJUWLEB-QXEWZRGKSA-N 0 0 214.261 0.990 10 0 BCAERN COC(=O)[C@@H]1O[C@]12C[C@@H](C)O[C@@H](C)C2 ZINC000252126550 541445656 /nfs/dbraw/zinc/44/56/56/541445656.db2.gz LMEFJPCABUDOKD-PYHGXSLLSA-N 0 0 200.234 0.884 10 0 BCAERN C[C@H](O)c1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000252566483 541450423 /nfs/dbraw/zinc/45/04/23/541450423.db2.gz ZRRMKUUYCGEJKC-XHNCKOQMSA-N 0 0 239.275 0.659 10 0 BCAERN [NH3+]CCN1CCC2(C1)CCC(C(=O)[O-])CC2 ZINC000095077563 181391780 /nfs/dbraw/zinc/39/17/80/181391780.db2.gz ALMKLBIYSDLZAQ-UHFFFAOYSA-N 0 0 226.320 0.912 10 0 BCAERN COC[C@H](C)C(=O)NCC1CCOCC1 ZINC000171466177 365201897 /nfs/dbraw/zinc/20/18/97/365201897.db2.gz UZOUUEVWOHKJEL-VIFPVBQESA-N 0 0 215.293 0.812 10 0 BCAERN COC[C@H](C)C(=O)NCCCC(=O)OC ZINC000171523155 365209616 /nfs/dbraw/zinc/20/96/16/365209616.db2.gz SIWXSRAGDGMQIW-QMMMGPOBSA-N 0 0 217.265 0.338 10 0 BCAERN COC[C@H](C)C(=O)NC(C)(C)COC ZINC000171540582 365212672 /nfs/dbraw/zinc/21/26/72/365212672.db2.gz MHEXXQHONGMGTC-QMMMGPOBSA-N 0 0 203.282 0.810 10 0 BCAERN O=C(c1ccon1)N1C[C@H](F)C[C@@H]1CO ZINC000444540387 193050714 /nfs/dbraw/zinc/05/07/14/193050714.db2.gz AOERAQXPVBIOBM-RNFRBKRXSA-N 0 0 214.196 0.220 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CC[C@H](C)O2)[nH]c(=O)n1 ZINC000182687429 366932148 /nfs/dbraw/zinc/93/21/48/366932148.db2.gz ALAJGYBHXUPIEP-JGVFFNPUSA-N 0 0 237.259 0.584 10 0 BCAERN O=Cc1ccc(N2CCS(=O)CC2)cn1 ZINC000675064809 541466917 /nfs/dbraw/zinc/46/69/17/541466917.db2.gz UEBJJEZZWSQJGA-UHFFFAOYSA-N 0 0 224.285 0.463 10 0 BCAERN O=Cc1ccc(N2CC3(COC3)C2)cn1 ZINC000675064799 541466969 /nfs/dbraw/zinc/46/69/69/541466969.db2.gz TUKXQDWPVKGEKQ-UHFFFAOYSA-N 0 0 204.229 0.731 10 0 BCAERN CC(C)[NH+](CC[C@@H](N)C(=O)[O-])C(C)C ZINC000196425843 541474129 /nfs/dbraw/zinc/47/41/29/541474129.db2.gz SKZLUVHVOUTCBS-SECBINFHSA-N 0 0 202.298 0.907 10 0 BCAERN Cn1cc(/C=C/Br)c(=O)n(C)c1=O ZINC000685964078 541498152 /nfs/dbraw/zinc/49/81/52/541498152.db2.gz UFEYSPHQUICHFH-ONEGZZNKSA-N 0 0 245.076 0.450 10 0 BCAERN CN(CC(F)(F)CN)[C@@H]1CCCOC1 ZINC000401377614 541500954 /nfs/dbraw/zinc/50/09/54/541500954.db2.gz LCJXKHUWQKWSNF-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN c1cc([C@H]2CNc3nnnn3C2)ccn1 ZINC000232557520 541504950 /nfs/dbraw/zinc/50/49/50/541504950.db2.gz APTSGCXYBVMIPG-QMMMGPOBSA-N 0 0 202.221 0.277 10 0 BCAERN CC[C@H]1[C@@H](C)CNc2c(C(N)=O)cnn21 ZINC000234078379 541510731 /nfs/dbraw/zinc/51/07/31/541510731.db2.gz KMXFQFPKUHORAG-XPUUQOCRSA-N 0 0 208.265 0.995 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(N)nn2[C@@H]1C ZINC000233990824 541511045 /nfs/dbraw/zinc/51/10/45/541511045.db2.gz YWEUCEXQOKIRLH-PHDIDXHHSA-N 0 0 225.252 0.026 10 0 BCAERN CCn1cc([C@H]2CCNc3nnnn32)cn1 ZINC000234244184 541512379 /nfs/dbraw/zinc/51/23/79/541512379.db2.gz PTLXBBSSRDDZDL-MRVPVSSYSA-N 0 0 219.252 0.295 10 0 BCAERN CC(C)S(=O)(=O)CCn1ccc(N)n1 ZINC000232963528 541508816 /nfs/dbraw/zinc/50/88/16/541508816.db2.gz LXSSRJIIUWUQAM-UHFFFAOYSA-N 0 0 217.294 0.289 10 0 BCAERN CC[C@@H]1[C@H](C)CNc2c(C(N)=O)cnn21 ZINC000233930495 541509508 /nfs/dbraw/zinc/50/95/08/541509508.db2.gz KMXFQFPKUHORAG-HTRCEHHLSA-N 0 0 208.265 0.995 10 0 BCAERN CCOCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000194165305 367261872 /nfs/dbraw/zinc/26/18/72/367261872.db2.gz OQVDPKJKEUESLR-UWVGGRQHSA-N 0 0 223.272 0.974 10 0 BCAERN C/C=C/C=C\C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000381650130 367442490 /nfs/dbraw/zinc/44/24/90/367442490.db2.gz ROMHOKAZZMHZKT-GJMAOWRXSA-N 0 0 225.288 0.727 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N([C@@H](C)C(=O)[O-])C1CC1 ZINC000383441816 367623205 /nfs/dbraw/zinc/62/32/05/367623205.db2.gz YMUHUYAYZIVFCW-CBAPKCEASA-N 0 0 228.292 0.578 10 0 BCAERN Cc1nc(=N[C@H](CC[NH3+])C(F)F)s[n-]1 ZINC000383516252 367632053 /nfs/dbraw/zinc/63/20/53/367632053.db2.gz UBWRWVGKNMOGHJ-RXMQYKEDSA-N 0 0 222.264 0.663 10 0 BCAERN CCCNS(=O)(=O)N1CCC[C@H](O)[C@H]1C ZINC000384732224 367723067 /nfs/dbraw/zinc/72/30/67/367723067.db2.gz JXSCFTZPIMSAIB-BDAKNGLRSA-N 0 0 236.337 0.076 10 0 BCAERN CCOC(=O)CN1CCC[C@@H](O)[C@@H]1C ZINC000384796841 367732839 /nfs/dbraw/zinc/73/28/39/367732839.db2.gz WXNNFPDNDZOIMS-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN CCCCNC(=O)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000117022264 370865547 /nfs/dbraw/zinc/86/55/47/370865547.db2.gz UTPRLXDEJLQXFM-NSHDSACASA-N 0 0 243.351 0.759 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)[C@@H]1CCCO1 ZINC000384952160 367764031 /nfs/dbraw/zinc/76/40/31/367764031.db2.gz GHYBQSIRSQWVTK-AEJSXWLSSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H](O)[C@H]1C ZINC000384963679 367766523 /nfs/dbraw/zinc/76/65/23/367766523.db2.gz HQKRNGTYBBVJJJ-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN CCc1nnc(N2C[C@H](O)C[C@H]2C)nc1CC ZINC000384967864 367767345 /nfs/dbraw/zinc/76/73/45/367767345.db2.gz VEBUKWGSBJFUPJ-RKDXNWHRSA-N 0 0 236.319 0.956 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)c1cscn1 ZINC000617828662 367767755 /nfs/dbraw/zinc/76/77/55/367767755.db2.gz RMQXMDZBSLMOKL-RQJHMYQMSA-N 0 0 239.300 0.456 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000387112165 368051637 /nfs/dbraw/zinc/05/16/37/368051637.db2.gz IVRFZSJLILPSSN-BBBLOLIVSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@H](C[C@H](C)O)N1C[C@H](C)CS1(=O)=O ZINC000252804023 368159219 /nfs/dbraw/zinc/15/92/19/368159219.db2.gz COVCGUGHBNVAFE-YIZRAAEISA-N 0 0 221.322 0.427 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)[C@H]1CCOC1 ZINC000252956972 368171177 /nfs/dbraw/zinc/17/11/77/368171177.db2.gz SCKWUBJFYDGMBK-HGNGGELXSA-N 0 0 200.234 0.744 10 0 BCAERN CSc1nccc(-c2cc(C(N)=O)[nH]n2)n1 ZINC000203780013 368183432 /nfs/dbraw/zinc/18/34/32/368183432.db2.gz SAZWNKNJUWDIKE-UHFFFAOYSA-N 0 0 235.272 0.688 10 0 BCAERN O[C@H]1CCC2(C[C@@H]1OCC(F)F)OCCO2 ZINC000130759982 368141979 /nfs/dbraw/zinc/14/19/79/368141979.db2.gz YRTCNKHTWCEEAU-YUMQZZPRSA-N 0 0 238.230 0.925 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@H](O)C2)nn1C ZINC000615694613 368208891 /nfs/dbraw/zinc/20/88/91/368208891.db2.gz PCVFDOOIDXAUBL-UWVGGRQHSA-N 0 0 237.303 0.762 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000041893598 368295115 /nfs/dbraw/zinc/29/51/15/368295115.db2.gz QNZHIEARLALYNT-BDAKNGLRSA-N 0 0 233.333 0.582 10 0 BCAERN N=C1NC(=O)[C@@H]2C=C3CCCC3=C[C@H]2N1 ZINC000231536898 368370062 /nfs/dbraw/zinc/37/00/62/368370062.db2.gz NQYSCRBHMIPYDR-RKDXNWHRSA-N 0 0 203.245 0.466 10 0 BCAERN COC(=O)[C@@H]1CCCN1C(=O)OCCl ZINC000038917765 368325704 /nfs/dbraw/zinc/32/57/04/368325704.db2.gz MVZCWQPTFCUNHT-LURJTMIESA-N 0 0 221.640 0.957 10 0 BCAERN COC(=O)[C@@H]1C[P@@](=O)(OC)CCC1=O ZINC000039293476 368330160 /nfs/dbraw/zinc/33/01/60/368330160.db2.gz KTHWMPKWKLFGQX-RCNPXXIZSA-N 0 0 220.161 0.673 10 0 BCAERN O=c1[nH]c2cc(N3CCOCC3)ccc2c(=O)[nH]1 ZINC000118864878 368344322 /nfs/dbraw/zinc/34/43/22/368344322.db2.gz VQBSGCYRKGSUET-UHFFFAOYSA-N 0 0 247.254 0.053 10 0 BCAERN COC(=O)[C@@H]1COc2cc(-n3cnnn3)ccc21 ZINC000146638833 368350971 /nfs/dbraw/zinc/35/09/71/368350971.db2.gz BWCUNKOPCGXCNT-SECBINFHSA-N 0 0 246.226 0.311 10 0 BCAERN OC[C@@H]1COCCN1Cc1nccc(Cl)n1 ZINC000202066382 368353654 /nfs/dbraw/zinc/35/36/54/368353654.db2.gz QOVQUWPGLYJXQT-MRVPVSSYSA-N 0 0 243.694 0.323 10 0 BCAERN O=C([O-])c1ccccc1CN1CC(O)C1 ZINC000107148355 368466803 /nfs/dbraw/zinc/46/68/03/368466803.db2.gz BBKFTRVZDSVFAU-UHFFFAOYSA-N 0 0 207.229 0.561 10 0 BCAERN O=C([C@H]1CCCO1)N1CC(n2cccn2)C1 ZINC000057891663 368502521 /nfs/dbraw/zinc/50/25/21/368502521.db2.gz POLLAAXTZBJORQ-SNVBAGLBSA-N 0 0 221.260 0.445 10 0 BCAERN O=c1[nH]c(=O)n(Cc2ccccc2)cc1F ZINC000000407748 368546637 /nfs/dbraw/zinc/54/66/37/368546637.db2.gz DOLBESUBPIZBQY-UHFFFAOYSA-N 0 0 220.203 0.724 10 0 BCAERN C[C@]1(O)CCCC[C@]1(C)S(N)(=O)=O ZINC000203834725 368631214 /nfs/dbraw/zinc/63/12/14/368631214.db2.gz QFALKKDDUQMZMW-YUMQZZPRSA-N 0 0 207.295 0.359 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@H](O)[C@H](C)C1 ZINC000253286417 368913653 /nfs/dbraw/zinc/91/36/53/368913653.db2.gz OOMJAIVTGFPTFS-RKDXNWHRSA-N 0 0 221.322 0.427 10 0 BCAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@@H]1C[C@H]1c1ccccc1 ZINC000085817757 368871267 /nfs/dbraw/zinc/87/12/67/368871267.db2.gz GVEQUKDNHONRRU-HBNTYKKESA-N 0 0 248.282 0.461 10 0 BCAERN COC(=O)c1cccc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000044284050 368893946 /nfs/dbraw/zinc/89/39/46/368893946.db2.gz DCMBHDKEVFGGFS-VIFPVBQESA-N 0 0 223.228 0.428 10 0 BCAERN CCOC(=O)[C@@H](O)[C@H](O)c1cccc(C#N)c1 ZINC000200734986 368909931 /nfs/dbraw/zinc/90/99/31/368909931.db2.gz JOFKSUGPJXPGOW-MNOVXSKESA-N 0 0 235.239 0.516 10 0 BCAERN O=C(Nc1ccnc(Cl)n1)c1cn[nH]n1 ZINC000161430901 369016692 /nfs/dbraw/zinc/01/66/92/369016692.db2.gz NVDOUXZUFFSMJJ-UHFFFAOYSA-N 0 0 224.611 0.500 10 0 BCAERN Nc1ccc([C@@H]2CCN(S(N)(=O)=O)C2)cc1 ZINC000616613747 369102875 /nfs/dbraw/zinc/10/28/75/369102875.db2.gz ZNSZVRQKFBFWAH-SECBINFHSA-N 0 0 241.316 0.262 10 0 BCAERN O=C1NC(=O)N2CCc3sccc3[C@H]12 ZINC000105957193 369072565 /nfs/dbraw/zinc/07/25/65/369072565.db2.gz CVKYASZBMALZEO-SSDOTTSWSA-N 0 0 208.242 0.897 10 0 BCAERN O=S1CCN(c2ncc(CO)s2)CC1 ZINC000054927804 369115553 /nfs/dbraw/zinc/11/55/53/369115553.db2.gz FCZPVQKSJFSJHP-UHFFFAOYSA-N 0 0 232.330 0.204 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@@H](C)CO ZINC000055171377 369131844 /nfs/dbraw/zinc/13/18/44/369131844.db2.gz BBNOHHVRLAIZHT-BYPYZUCNSA-N 0 0 215.278 0.144 10 0 BCAERN COC(=O)[C@H]1c2ccccc2CCN1C(N)=O ZINC000616692410 369114653 /nfs/dbraw/zinc/11/46/53/369114653.db2.gz QKUGHPCAMPVCIW-SNVBAGLBSA-N 0 0 234.255 0.838 10 0 BCAERN Nc1nc(-c2nnc3n2CCC3)cs1 ZINC000055189389 369137971 /nfs/dbraw/zinc/13/79/71/369137971.db2.gz BJJHDXLIEJIJAW-UHFFFAOYSA-N 0 0 207.262 0.930 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H](CCF)C1 ZINC000618688984 369198304 /nfs/dbraw/zinc/19/83/04/369198304.db2.gz HGCIDBSDIVHFMK-ZJUUUORDSA-N 0 0 242.294 0.721 10 0 BCAERN O=[S@](C1CCCC1)N1CCNCC1 ZINC000106880916 369214731 /nfs/dbraw/zinc/21/47/31/369214731.db2.gz GAKZQSWGKSYIPM-ZDUSSCGKSA-N 0 0 202.323 0.498 10 0 BCAERN CSCCC(=O)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000404072302 369418474 /nfs/dbraw/zinc/41/84/74/369418474.db2.gz PLASDLQNKSXMQH-VHSXEESVSA-N 0 0 244.360 0.329 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1cc[nH]n1 ZINC000109193245 369465346 /nfs/dbraw/zinc/46/53/46/369465346.db2.gz UHURXBQIQZDWHZ-VIFPVBQESA-N 0 0 237.259 0.577 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCN2C(=O)CC[C@H]2C1 ZINC000250630021 369564869 /nfs/dbraw/zinc/56/48/69/369564869.db2.gz CSTVEEPBJDJXPP-USZNOCQGSA-N 0 0 248.326 0.866 10 0 BCAERN O=C(NC[C@@H](O)C1CC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251077991 369652482 /nfs/dbraw/zinc/65/24/82/369652482.db2.gz GOAPLUZLVOJBOR-LMLFDSFASA-N 0 0 209.289 0.920 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCC[C@@H](O)C1)n1cccn1 ZINC000620195740 369762623 /nfs/dbraw/zinc/76/26/23/369762623.db2.gz SUNNWWWEVMTGCF-GMTAPVOTSA-N 0 0 237.303 0.864 10 0 BCAERN CC(=O)N[C@H](C(=O)NC1CC(CO)C1)C(C)C ZINC000620889370 370045238 /nfs/dbraw/zinc/04/52/38/370045238.db2.gz SDYQKCOJNOIOSX-ILDUYXDCSA-N 0 0 242.319 0.034 10 0 BCAERN CO[C@H](C(=O)NC1CC(CO)C1)C1CCC1 ZINC000620881607 370036458 /nfs/dbraw/zinc/03/64/58/370036458.db2.gz OQAQPHXVPMQMLJ-RFBVYIQQSA-N 0 0 227.304 0.689 10 0 BCAERN COC1(CC(=O)NC2CC(CO)C2)CCC1 ZINC000620881671 370037147 /nfs/dbraw/zinc/03/71/47/370037147.db2.gz SIFHSLDOPBJIHV-UHFFFAOYSA-N 0 0 227.304 0.833 10 0 BCAERN CC(C)(C)OCC(=O)NC1CC(CO)C1 ZINC000620882282 370038559 /nfs/dbraw/zinc/03/85/59/370038559.db2.gz HYVQSNCBLHAHSK-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(Cc1ccc(O)cc1)NC1CC(CO)C1 ZINC000620883355 370039324 /nfs/dbraw/zinc/03/93/24/370039324.db2.gz VOIKFBBPKIYLCQ-UHFFFAOYSA-N 0 0 235.283 0.822 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1CCCOC1 ZINC000620884204 370041959 /nfs/dbraw/zinc/04/19/59/370041959.db2.gz AKBZEPBGWRMRLZ-HWOCKDDLSA-N 0 0 213.277 0.300 10 0 BCAERN Cc1ccc(C(=O)NC2CC(CO)C2)cn1 ZINC000620887571 370044223 /nfs/dbraw/zinc/04/42/23/370044223.db2.gz VMNHYLSFLIWVPN-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111082372 370064400 /nfs/dbraw/zinc/06/44/00/370064400.db2.gz YNXBCCYLUGSSQW-GRYCIOLGSA-N 0 0 249.314 0.767 10 0 BCAERN COC(=O)C[C@@H]1CN([C@@H]2CCC[C@H]2O)CCO1 ZINC000252703691 370117608 /nfs/dbraw/zinc/11/76/08/370117608.db2.gz KULGJDCEVDTKPW-GMTAPVOTSA-N 0 0 243.303 0.164 10 0 BCAERN O=C(NCc1ccc(Cl)o1)[C@H]1CNC(=O)C1 ZINC000621211351 370152091 /nfs/dbraw/zinc/15/20/91/370152091.db2.gz UIHJVFAIADWXLR-ZCFIWIBFSA-N 0 0 242.662 0.685 10 0 BCAERN COCCOCCNC(=O)N[C@H]1C[C@H]1C ZINC000076074726 370210679 /nfs/dbraw/zinc/21/06/79/370210679.db2.gz QRVDNYPBDOIDNP-BDAKNGLRSA-N 0 0 216.281 0.357 10 0 BCAERN COC(=O)c1cn(Cc2snnc2C)nn1 ZINC000309746460 370253539 /nfs/dbraw/zinc/25/35/39/370253539.db2.gz JGPDUTLGUQIWQE-UHFFFAOYSA-N 0 0 239.260 0.273 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1nccnc1OC(F)F ZINC000309605124 370235337 /nfs/dbraw/zinc/23/53/37/370235337.db2.gz XSTQILKJSWMCPT-NTSWFWBYSA-N 0 0 231.202 0.871 10 0 BCAERN OC[C@H]1CN(c2nccc3nccnc32)CCO1 ZINC000621275696 370206122 /nfs/dbraw/zinc/20/61/22/370206122.db2.gz DYUVATKCOAVUBR-SECBINFHSA-N 0 0 246.270 0.222 10 0 BCAERN Cn1ncnc1C[C@@H](O)c1nccs1 ZINC000161543014 370277351 /nfs/dbraw/zinc/27/73/51/370277351.db2.gz LGJLWCBXXYHMKF-ZCFIWIBFSA-N 0 0 210.262 0.548 10 0 BCAERN Cn1ncnc1C[C@H](O)c1nccs1 ZINC000161542873 370277791 /nfs/dbraw/zinc/27/77/91/370277791.db2.gz LGJLWCBXXYHMKF-LURJTMIESA-N 0 0 210.262 0.548 10 0 BCAERN CC1CC(CNC(=O)[C@@H]2COCCN2)C1 ZINC000621676366 370427932 /nfs/dbraw/zinc/42/79/32/370427932.db2.gz JRQYMJHSWLHMKD-RTBKNWGFSA-N 0 0 212.293 0.137 10 0 BCAERN Cc1nc([C@H]2CCCN2S(C)(=O)=O)no1 ZINC000349775680 370439345 /nfs/dbraw/zinc/43/93/45/370439345.db2.gz VERPSMPISYVPLL-SSDOTTSWSA-N 0 0 231.277 0.475 10 0 BCAERN CCc1noc(CN2CC[C@@H](CCO)C2)n1 ZINC000161604000 370569415 /nfs/dbraw/zinc/56/94/15/370569415.db2.gz IELIFRXNMDCUDA-VIFPVBQESA-N 0 0 225.292 0.836 10 0 BCAERN O=c1c(Cl)c(Cl)cnn1Cc1ncon1 ZINC000130993817 370623945 /nfs/dbraw/zinc/62/39/45/370623945.db2.gz UYLBUHKDPMNPEM-UHFFFAOYSA-N 0 0 247.041 0.981 10 0 BCAERN CO[C@@H](C)C(=O)NCC[C@@H]1CCCO1 ZINC000079179211 370630020 /nfs/dbraw/zinc/63/00/20/370630020.db2.gz GFHJIKDXXYCTBR-IUCAKERBSA-N 0 0 201.266 0.707 10 0 BCAERN NNc1nc(Br)cn2ccnc12 ZINC000074942790 181520034 /nfs/dbraw/zinc/52/00/34/181520034.db2.gz LBMOONNIZAIUOP-UHFFFAOYSA-N 0 0 228.053 0.777 10 0 BCAERN NS(=O)(=O)[C@@H]1CNc2ccccc2C1 ZINC000299805392 181529241 /nfs/dbraw/zinc/52/92/41/181529241.db2.gz LSDAOMQBGOSLKX-QMMMGPOBSA-N 0 0 212.274 0.312 10 0 BCAERN NS(=O)(=O)c1cc(OC2CC2)ccc1C=O ZINC000095741485 181530152 /nfs/dbraw/zinc/53/01/52/181530152.db2.gz GZZJSIJXCPNLSK-UHFFFAOYSA-N 0 0 241.268 0.688 10 0 BCAERN NS(=O)(=O)c1cc(OC2CC2)cc(Cl)n1 ZINC000095742218 181530194 /nfs/dbraw/zinc/53/01/94/181530194.db2.gz WNZFNQCDKOSQJT-UHFFFAOYSA-N 0 0 248.691 0.924 10 0 BCAERN NS(=O)(=O)c1cc(C=O)cc(OC2CC2)c1 ZINC000095741375 181530451 /nfs/dbraw/zinc/53/04/51/181530451.db2.gz WJDSKWPQGYCCAA-UHFFFAOYSA-N 0 0 241.268 0.688 10 0 BCAERN [NH3+][C@H](Cc1ncccc1Cl)C(=O)[O-] ZINC000083283654 181629070 /nfs/dbraw/zinc/62/90/70/181629070.db2.gz UELOUCAXPFVTGZ-ZCFIWIBFSA-N 0 0 200.625 0.689 10 0 BCAERN [NH3+][C@H]1CCCN(Cc2cc(C(=O)[O-])co2)C1 ZINC000051330494 181643279 /nfs/dbraw/zinc/64/32/79/181643279.db2.gz LGRWNGPBLXKXID-VIFPVBQESA-N 0 0 224.260 0.901 10 0 BCAERN [NH3+][C@H]1CCN(c2ccc(C(=O)[O-])cn2)C1 ZINC000050244351 181652229 /nfs/dbraw/zinc/65/22/29/181652229.db2.gz OGOXYDYKDFQDBO-QMMMGPOBSA-N 0 0 207.233 0.317 10 0 BCAERN Nc1cc(S(=O)(=O)NCC2CC2)ccc1O ZINC000021040072 181690297 /nfs/dbraw/zinc/69/02/97/181690297.db2.gz XBGUIGAVMDKBEL-UHFFFAOYSA-N 0 0 242.300 0.663 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1Cc1cccc(F)c1 ZINC000001452749 181677024 /nfs/dbraw/zinc/67/70/24/181677024.db2.gz ZFXUPTQJKPBIBX-UHFFFAOYSA-N 0 0 235.218 0.306 10 0 BCAERN Nc1cc(Br)nc(CO)c1 ZINC000071250673 181677228 /nfs/dbraw/zinc/67/72/28/181677228.db2.gz FTLLNKOZZWBNGQ-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Nc1cc(C(=O)NC[C@H]2CCCO2)ccn1 ZINC000050696361 181678362 /nfs/dbraw/zinc/67/83/62/181678362.db2.gz SJLRAQFVBWYDJI-SECBINFHSA-N 0 0 221.260 0.573 10 0 BCAERN Nc1cc(Cl)ccc1NCCS(N)(=O)=O ZINC000036744703 181683792 /nfs/dbraw/zinc/68/37/92/181683792.db2.gz PADCTLBMZVFNCG-UHFFFAOYSA-N 0 0 249.723 0.623 10 0 BCAERN Nc1cc(N2C(=O)C=CC2=O)ccc1F ZINC000049813310 181688985 /nfs/dbraw/zinc/68/89/85/181688985.db2.gz SSIDPAYDQDQXFQ-UHFFFAOYSA-N 0 0 206.176 0.837 10 0 BCAERN Nc1cc2c(cc1NC(=O)C1CC1)NC(=O)CO2 ZINC000036738632 181691019 /nfs/dbraw/zinc/69/10/19/181691019.db2.gz QTAGSQJXSOQHMG-UHFFFAOYSA-N 0 0 247.254 0.948 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(F)(F)CN)O1 ZINC000164909261 326418630 /nfs/dbraw/zinc/41/86/30/326418630.db2.gz QGACWCPODCCCAT-RNFRBKRXSA-N 0 0 222.235 0.264 10 0 BCAERN Nc1ccc(C23CC(C2)C(=O)NC3=O)cc1 ZINC000013821332 181703274 /nfs/dbraw/zinc/70/32/74/181703274.db2.gz CZWGXZRCYVSEOA-UHFFFAOYSA-N 0 0 216.240 0.573 10 0 BCAERN Nc1cccc(C(=O)NC[C@@H]2CCCOC2)n1 ZINC000051071791 181740766 /nfs/dbraw/zinc/74/07/66/181740766.db2.gz SDPLYEOJPJHJLB-VIFPVBQESA-N 0 0 235.287 0.820 10 0 BCAERN COC1CC(C(=O)N[C@H]2CCC[C@H](O)C2)C1 ZINC000624262825 371448812 /nfs/dbraw/zinc/44/88/12/371448812.db2.gz XUTUTQUCWDRMPX-SEQHWMEXSA-N 0 0 227.304 0.831 10 0 BCAERN Nc1cccc(N[C@H]2CCCNC2=O)c1 ZINC000050397322 181746021 /nfs/dbraw/zinc/74/60/21/181746021.db2.gz RUXKRPVPJAZQAT-JTQLQIEISA-N 0 0 205.261 0.959 10 0 BCAERN Nc1ccc(S(=O)(=O)NC2CC2)c(F)c1 ZINC000043592164 181723267 /nfs/dbraw/zinc/72/32/67/181723267.db2.gz LCZWXARBGZIJSA-UHFFFAOYSA-N 0 0 230.264 0.849 10 0 BCAERN Nc1ccccc1C(=O)N(CCO)C1CC1 ZINC000036127530 181752170 /nfs/dbraw/zinc/75/21/70/181752170.db2.gz HRCAKJPHSZXAHK-UHFFFAOYSA-N 0 0 220.272 0.866 10 0 BCAERN Nc1ccccc1CN1CCCS1(=O)=O ZINC000036809078 181754615 /nfs/dbraw/zinc/75/46/15/181754615.db2.gz QSDDLYQAUSOSHL-UHFFFAOYSA-N 0 0 226.301 0.804 10 0 BCAERN Nc1ccccc1S[C@@H]1CC(=O)NC1=O ZINC000102671481 181758649 /nfs/dbraw/zinc/75/86/49/181758649.db2.gz PGGRHBLQEZAGOY-MRVPVSSYSA-N 0 0 222.269 0.776 10 0 BCAERN CN1C(=O)[C@H]2C[C@@]2(c2ccc(N)cc2)C1=O ZINC000028006297 371562039 /nfs/dbraw/zinc/56/20/39/371562039.db2.gz VPRYTWJJTHHMAL-SKDRFNHKSA-N 0 0 216.240 0.525 10 0 BCAERN Nc1n[nH]cc1C(=O)NCc1cccnc1 ZINC000036939896 181774881 /nfs/dbraw/zinc/77/48/81/181774881.db2.gz BCRDDOIUQSQWMV-UHFFFAOYSA-N 0 0 217.232 0.317 10 0 BCAERN CCN1C(=O)N=C(N)[C@@H]1c1nccs1 ZINC000161842819 371570805 /nfs/dbraw/zinc/57/08/05/371570805.db2.gz SHNRMAVWSTXXBQ-RXMQYKEDSA-N 0 0 210.262 0.997 10 0 BCAERN CC[C@H](NC(=O)C[C@H](C)C(F)(F)F)C(N)=O ZINC000627436495 371617804 /nfs/dbraw/zinc/61/78/04/371617804.db2.gz VWZIITRNEHOCFC-WDSKDSINSA-N 0 0 240.225 0.955 10 0 BCAERN CC[C@H](NC(=O)c1c(C)cccc1O)C(N)=O ZINC000627436173 371618057 /nfs/dbraw/zinc/61/80/57/371618057.db2.gz NRNWYVWGQQOWIO-QMMMGPOBSA-N 0 0 236.271 0.694 10 0 BCAERN Nc1nc(-c2ccncc2)nc2n[nH]nc21 ZINC000027654693 181777079 /nfs/dbraw/zinc/77/70/79/181777079.db2.gz HPWMOGNCAAFAPL-UHFFFAOYSA-N 0 0 213.204 0.392 10 0 BCAERN C[C@H]1C[C@H](C(=O)N2CCCC(=O)C2)CO1 ZINC000162101475 371611398 /nfs/dbraw/zinc/61/13/98/371611398.db2.gz KANMVYWSWDPRSI-IUCAKERBSA-N 0 0 211.261 0.603 10 0 BCAERN Cn1nnc(Br)c1C1(O)CC1 ZINC000215962163 371667827 /nfs/dbraw/zinc/66/78/27/371667827.db2.gz NMFUHOQOBZEQIJ-UHFFFAOYSA-N 0 0 218.054 0.559 10 0 BCAERN CN(C)C(=O)N1CCC[C@@H](CO)CC1 ZINC000216002572 371676734 /nfs/dbraw/zinc/67/67/34/371676734.db2.gz GYWQPFMQKHNHGU-SECBINFHSA-N 0 0 200.282 0.762 10 0 BCAERN CCN1C(=N)N(c2nc(C)cc(C)n2)CC1=O ZINC000028629601 371626758 /nfs/dbraw/zinc/62/67/58/371626758.db2.gz HZVZDDJZUJXGOK-UHFFFAOYSA-N 0 0 233.275 0.697 10 0 BCAERN CC[C@H]1CN=C(N[C@H](C)C(=O)NC)S1 ZINC000230003246 371632699 /nfs/dbraw/zinc/63/26/99/371632699.db2.gz GYQLFZLZBNSKBF-RQJHMYQMSA-N 0 0 215.322 0.592 10 0 BCAERN Nc1nc2c(c(C(F)(F)F)n1)C[C@H](O)CC2 ZINC000043464237 181789555 /nfs/dbraw/zinc/78/95/55/181789555.db2.gz ATYXELZGFLPJRT-SCSAIBSYSA-N 0 0 233.193 0.927 10 0 BCAERN CN1CCC[N@@H+]([C@@H](C(=O)[O-])C2CC2)CC1 ZINC000226492512 371681039 /nfs/dbraw/zinc/68/10/39/371681039.db2.gz DWFCHBMRMMPSRB-SNVBAGLBSA-N 0 0 212.293 0.487 10 0 BCAERN CC(C)(O)[C@H]1CCCN1C(=O)N1CCOCC1 ZINC000131802082 371679225 /nfs/dbraw/zinc/67/92/25/371679225.db2.gz SOBIBUNXEKQUHH-SNVBAGLBSA-N 0 0 242.319 0.674 10 0 BCAERN NS(=O)(=O)N=c1[nH]c2c(s1)CCC2 ZINC000162313457 371656807 /nfs/dbraw/zinc/65/68/07/371656807.db2.gz LRWDTKCHBXOUJW-UHFFFAOYSA-N 0 0 219.291 0.247 10 0 BCAERN Nc1nc2c(nnn2Cc2ccccc2)c(N)n1 ZINC000082306418 181784814 /nfs/dbraw/zinc/78/48/14/181784814.db2.gz GFILVUQSJGSISW-UHFFFAOYSA-N 0 0 241.258 0.434 10 0 BCAERN Cc1nc(C)c([C@@H](C)NS(N)(=O)=O)s1 ZINC000162334385 371660159 /nfs/dbraw/zinc/66/01/59/371660159.db2.gz FDSJEQNOWZYQLB-RXMQYKEDSA-N 0 0 235.334 0.614 10 0 BCAERN CCc1ccc(S(N)(=O)=O)cc1CO ZINC000162344703 371661039 /nfs/dbraw/zinc/66/10/39/371661039.db2.gz NEHFHZKKJMNBKO-UHFFFAOYSA-N 0 0 215.274 0.389 10 0 BCAERN CC[C@H](C)[C@H]1CS(=O)(=O)[C@@H](C)CN1 ZINC000226417917 371663620 /nfs/dbraw/zinc/66/36/20/371663620.db2.gz DGAFWRAXFLSWQN-XHNCKOQMSA-N 0 0 205.323 0.808 10 0 BCAERN Cc1sc([C@@H]2CCS(=O)(=O)C2)nc1N ZINC000131904293 371709522 /nfs/dbraw/zinc/70/95/22/371709522.db2.gz PLVRSYXSSGPUEE-ZCFIWIBFSA-N 0 0 232.330 0.936 10 0 BCAERN CC(C)NC(=O)[C@H](C)Nc1ncns1 ZINC000162563802 371716529 /nfs/dbraw/zinc/71/65/29/371716529.db2.gz CAHLIMWBJGXREG-LURJTMIESA-N 0 0 214.294 0.863 10 0 BCAERN Nc1nc2nc(-c3ccncc3)ccn2n1 ZINC000066252201 181795562 /nfs/dbraw/zinc/79/55/62/181795562.db2.gz JQNAIAJHHOQJNX-UHFFFAOYSA-N 0 0 212.216 0.769 10 0 BCAERN C[C@@H](O)C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226865571 371753929 /nfs/dbraw/zinc/75/39/29/371753929.db2.gz JKVQSBZTRGXYFF-SCZZXKLOSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@@H]1CC[NH2+][C@@H]1C(=O)[N-]OC(C)(C)C ZINC000226969093 371761951 /nfs/dbraw/zinc/76/19/51/371761951.db2.gz ICALNHNSLYJBLB-SFYZADRCSA-N 0 0 200.282 0.831 10 0 BCAERN Nc1ncccc1C(=O)N(CCO)C1CC1 ZINC000050710980 181800757 /nfs/dbraw/zinc/80/07/57/181800757.db2.gz SELQYBKFWKMXLH-UHFFFAOYSA-N 0 0 221.260 0.261 10 0 BCAERN Nc1ncccc1C(=O)NC[C@H]1CCCO1 ZINC000050201186 181800840 /nfs/dbraw/zinc/80/08/40/181800840.db2.gz QMTNBJGZRBPNPR-MRVPVSSYSA-N 0 0 221.260 0.573 10 0 BCAERN Nc1ncccc1C(=O)Nc1cnoc1 ZINC000061685965 181801002 /nfs/dbraw/zinc/80/10/02/181801002.db2.gz LEUSGFKCNDOWAO-UHFFFAOYSA-N 0 0 204.189 0.904 10 0 BCAERN C[N@@H+]1CCC[C@]2(C1)N[C@@H](C(=O)[O-])CCS2 ZINC000227315704 371830539 /nfs/dbraw/zinc/83/05/39/371830539.db2.gz ZFFQGQNIOATYDX-SCZZXKLOSA-N 0 0 230.333 0.588 10 0 BCAERN Nc1nncc(-c2ccc3c(c2)OCCO3)n1 ZINC000036722180 181816337 /nfs/dbraw/zinc/81/63/37/181816337.db2.gz HCBUHWZTJYFDLK-UHFFFAOYSA-N 0 0 230.227 0.892 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]2CCC[C@@H]21 ZINC000227172097 371796045 /nfs/dbraw/zinc/79/60/45/371796045.db2.gz GFUKBHRLMHQHKV-SFYZADRCSA-N 0 0 204.295 0.454 10 0 BCAERN O=C1c2ccccc2C(=O)N1C[C@]1(O)CCOC1 ZINC000227192090 371797386 /nfs/dbraw/zinc/79/73/86/371797386.db2.gz XYJZRBPJBJAGEF-CYBMUJFWSA-N 0 0 247.250 0.434 10 0 BCAERN Cn1ccc(C(=O)N[C@H](C[NH3+])C(F)(F)F)n1 ZINC000401705809 371800381 /nfs/dbraw/zinc/80/03/81/371800381.db2.gz DLXKKUYRPZJEEO-ZCFIWIBFSA-N 0 0 236.197 0.040 10 0 BCAERN Nc1ncnc2c1ncn2CCCCO ZINC000005941333 181810117 /nfs/dbraw/zinc/81/01/17/181810117.db2.gz YVGRTJPOYUDDOY-UHFFFAOYSA-N 0 0 207.237 0.181 10 0 BCAERN Nc1nnc(N2CCC(O)CC2)s1 ZINC000083343413 181813847 /nfs/dbraw/zinc/81/38/47/181813847.db2.gz RREJPYIWRUVJPM-UHFFFAOYSA-N 0 0 200.267 0.081 10 0 BCAERN CNc1cnc(C(=O)N[C@H]2C[C@@H]2C)cn1 ZINC000230103874 371849441 /nfs/dbraw/zinc/84/94/41/371849441.db2.gz XBSKOAIQYCESAQ-BQBZGAKWSA-N 0 0 206.249 0.657 10 0 BCAERN C[C@H](CO)NC(=O)[C@]1(C)CCCS1 ZINC000132532312 371852675 /nfs/dbraw/zinc/85/26/75/371852675.db2.gz OHJSAFCVEBZMTP-APPZFPTMSA-N 0 0 203.307 0.769 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(OC)c(F)c1 ZINC000057517580 371856866 /nfs/dbraw/zinc/85/68/66/371856866.db2.gz KQSHLZHJLJYGLD-VIFPVBQESA-N 0 0 227.235 0.877 10 0 BCAERN CN1CC[C@@H](Nc2ccnc(Cl)n2)C1=O ZINC000230147812 371860407 /nfs/dbraw/zinc/86/04/07/371860407.db2.gz QPXAYAMUEYQARJ-ZCFIWIBFSA-N 0 0 226.667 0.773 10 0 BCAERN Cc1nn(C)cc1N1C(=S)N=NC1N ZINC000227514815 371879252 /nfs/dbraw/zinc/87/92/52/371879252.db2.gz OHZVRRBDPOJHQT-UHFFFAOYSA-N 0 0 210.266 0.180 10 0 BCAERN CN1CC[C@@H](NC(=O)C(C)(C)Br)C1 ZINC000162745462 371837840 /nfs/dbraw/zinc/83/78/40/371837840.db2.gz JOCUZITUMVGGAV-SSDOTTSWSA-N 0 0 249.152 0.980 10 0 BCAERN C[C@H](O)[C@H]1CCN(C(=O)N2CCOCC2)C1 ZINC000163093606 371927161 /nfs/dbraw/zinc/92/71/61/371927161.db2.gz AGDBLTAKQVPKCQ-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN Clc1nc2nc[nH]c2c(-n2cncn2)n1 ZINC000132988154 371964324 /nfs/dbraw/zinc/96/43/24/371964324.db2.gz POZBBCSIHKXGET-UHFFFAOYSA-N 0 0 221.611 0.587 10 0 BCAERN O=C([O-])[C@H]1CS[C@@]2(CC[N@@H+]3CCC[C@H]32)N1 ZINC000228019383 371975757 /nfs/dbraw/zinc/97/57/57/371975757.db2.gz ZJEKWLWZNDVWCW-KHQFGBGNSA-N 0 0 228.317 0.340 10 0 BCAERN CO[N-]C(=O)C[N@@H+]1CCS[C@@H](C)C1 ZINC000306147905 371991479 /nfs/dbraw/zinc/99/14/79/371991479.db2.gz ADIRTKZQQXXPAN-ZETCQYMHSA-N 0 0 204.295 0.101 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCOC1(C)C ZINC000306249570 372003185 /nfs/dbraw/zinc/00/31/85/372003185.db2.gz XZWWIYQWZKPZFQ-HTQZYQBOSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@H](O)c1ccccc1NS(N)(=O)=O ZINC000163211889 371952770 /nfs/dbraw/zinc/95/27/70/371952770.db2.gz CQOUQLIUMIQWRU-LURJTMIESA-N 0 0 216.262 0.355 10 0 BCAERN C[C@H]1C[C@]2(CC[N@@H+]1C)NC(=S)NC2=O ZINC000133322606 372022697 /nfs/dbraw/zinc/02/26/97/372022697.db2.gz BZKWQGGPWKBGBQ-RCOVLWMOSA-N 0 0 213.306 0.255 10 0 BCAERN C[C@@H]1C[C@@]2(CS1)NC(=S)NC2=O ZINC000133325703 372024397 /nfs/dbraw/zinc/02/43/97/372024397.db2.gz PGDQYASXFGHCNP-FBCQKBJTSA-N 0 0 202.304 0.666 10 0 BCAERN O=S1(=O)C[C@H](O)[C@H](SC2CCCC2)C1 ZINC000058443048 372027651 /nfs/dbraw/zinc/02/76/51/372027651.db2.gz ZWHSGMGWZMZLFC-DTWKUNHWSA-N 0 0 236.358 0.820 10 0 BCAERN COC(=O)CNc1nc(Cl)ccc1N ZINC000228439474 372027955 /nfs/dbraw/zinc/02/79/55/372027955.db2.gz ZAMVRHGQMSMQJN-UHFFFAOYSA-N 0 0 215.640 0.902 10 0 BCAERN CN(CCO)c1nc(Cl)ccc1N ZINC000228440026 372028189 /nfs/dbraw/zinc/02/81/89/372028189.db2.gz FOJNVPIISMHTDO-UHFFFAOYSA-N 0 0 201.657 0.746 10 0 BCAERN C[C@H](N1C[C@H](CO)CC1=O)C(F)(F)F ZINC000306565759 372037390 /nfs/dbraw/zinc/03/73/90/372037390.db2.gz RPABGVBPDUJGPP-NTSWFWBYSA-N 0 0 211.183 0.778 10 0 BCAERN O=C1CN([C@@H]2CCC(F)(F)C2)C(=O)N1 ZINC000306598964 372043361 /nfs/dbraw/zinc/04/33/61/372043361.db2.gz QPFWWBGVLFTTGW-RXMQYKEDSA-N 0 0 204.176 0.726 10 0 BCAERN CNC(=O)CNC1=N[C@H](C)CCS1 ZINC000133490576 372061504 /nfs/dbraw/zinc/06/15/04/372061504.db2.gz MMDMQBFVQGWALU-ZCFIWIBFSA-N 0 0 201.295 0.203 10 0 BCAERN O=C1CN[C@@H](c2scnc2C2CC2)N1 ZINC000306653472 372050754 /nfs/dbraw/zinc/05/07/54/372050754.db2.gz GVMWPJINIRUVTA-SECBINFHSA-N 0 0 209.274 0.739 10 0 BCAERN C[C@@H]1CCSC(NCC(=O)N(C)C)=N1 ZINC000133491004 372061823 /nfs/dbraw/zinc/06/18/23/372061823.db2.gz BXLJXTFRMGQURW-SSDOTTSWSA-N 0 0 215.322 0.546 10 0 BCAERN Cc1ccncc1C(=O)c1cnn(C)n1 ZINC000306727604 372061910 /nfs/dbraw/zinc/06/19/10/372061910.db2.gz MVTCHHSUNZTSNF-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN O=C1C[C@H](O)CN1C[C@@H]1CCSC1 ZINC000228613109 372056495 /nfs/dbraw/zinc/05/64/95/372056495.db2.gz UHKAJLQAKOZDCR-YUMQZZPRSA-N 0 0 201.291 0.333 10 0 BCAERN C[C@@H]1CCCCC[N@@H+]1C[C@H](O)C(=O)[O-] ZINC000306694880 372056650 /nfs/dbraw/zinc/05/66/50/372056650.db2.gz VFFRGLRRUWWCEE-BDAKNGLRSA-N 0 0 201.266 0.696 10 0 BCAERN CCN1CC(NC(=O)C(C)(C)Br)C1 ZINC000306330359 372011297 /nfs/dbraw/zinc/01/12/97/372011297.db2.gz BJZNDACAFIEENE-UHFFFAOYSA-N 0 0 249.152 0.980 10 0 BCAERN O=C1NCCC[C@H]1C[C@@H](O)C(F)(F)F ZINC000133780553 372110032 /nfs/dbraw/zinc/11/00/32/372110032.db2.gz DCFCRGFNFYFFBL-NTSWFWBYSA-N 0 0 211.183 0.826 10 0 BCAERN CCC(=O)CN1CCC[C@@H]2C(=O)NC[C@@H]21 ZINC000232293101 372122732 /nfs/dbraw/zinc/12/27/32/372122732.db2.gz BGXALBXSBUHVHE-UWVGGRQHSA-N 0 0 210.277 0.176 10 0 BCAERN C[C@H](NC1=N[C@@H](C)CCS1)C(N)=O ZINC000133503574 372065850 /nfs/dbraw/zinc/06/58/50/372065850.db2.gz JEMLKKKXBDKCOP-WDSKDSINSA-N 0 0 201.295 0.331 10 0 BCAERN CN=C1NC(=O)[C@@H](c2ccc(C)s2)N1 ZINC000133524261 372068824 /nfs/dbraw/zinc/06/88/24/372068824.db2.gz BUIFHBHMXKEIGQ-SSDOTTSWSA-N 0 0 209.274 0.803 10 0 BCAERN C[C@H]1CN(c2ncccc2C=O)C[C@@H]1O ZINC000306883816 372074503 /nfs/dbraw/zinc/07/45/03/372074503.db2.gz PICOPGPSPCFETF-WPRPVWTQSA-N 0 0 206.245 0.711 10 0 BCAERN CCN=C1NC(=O)[C@H](c2cccs2)N1 ZINC000133570643 372075974 /nfs/dbraw/zinc/07/59/74/372075974.db2.gz WHURRLMNQNVXHF-ZETCQYMHSA-N 0 0 209.274 0.885 10 0 BCAERN CC(C)(C)S(=O)(=O)N1CCC(=O)C1 ZINC000306943191 372080902 /nfs/dbraw/zinc/08/09/02/372080902.db2.gz VANRIHLWWKVJQC-UHFFFAOYSA-N 0 0 205.279 0.390 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000228816466 372083972 /nfs/dbraw/zinc/08/39/72/372083972.db2.gz WKMBRGQNSFKQDU-HRDYMLBCSA-N 0 0 200.282 0.484 10 0 BCAERN C[C@H]1CC([NH+]2CC(C(=O)[O-])C2)C[C@H](C)O1 ZINC000133736918 372098746 /nfs/dbraw/zinc/09/87/46/372098746.db2.gz WDOVWLMHFCCDEQ-YUMQZZPRSA-N 0 0 213.277 0.959 10 0 BCAERN C[C@H](Nc1cnnn1C)c1csnn1 ZINC000307228517 372099706 /nfs/dbraw/zinc/09/97/06/372099706.db2.gz INWBOGJKXUCDIO-YFKPBYRVSA-N 0 0 210.266 0.840 10 0 BCAERN C[C@@H](O)CCn1cc(Br)c(N)n1 ZINC000133759888 372104953 /nfs/dbraw/zinc/10/49/53/372104953.db2.gz HCJRCRFXOOCRRU-RXMQYKEDSA-N 0 0 234.097 0.999 10 0 BCAERN NC(=O)[C@H](N)c1cccc(Cl)c1F ZINC000229245134 372132043 /nfs/dbraw/zinc/13/20/43/372132043.db2.gz MSXGBFYLLXEXDK-SSDOTTSWSA-N 0 0 202.616 0.964 10 0 BCAERN C[S@](=O)CCNc1nsnc1Cl ZINC000229267197 372134268 /nfs/dbraw/zinc/13/42/68/372134268.db2.gz KDEWDCVOLCLXTN-LBPRGKRZSA-N 0 0 225.726 0.982 10 0 BCAERN Nc1nsc(NC2CCS(=O)CC2)n1 ZINC000229298225 372137429 /nfs/dbraw/zinc/13/74/29/372137429.db2.gz NFMILQPJIQDVCB-UHFFFAOYSA-N 0 0 232.334 0.443 10 0 BCAERN Cn1cc([C@H](NN)c2cncs2)cn1 ZINC000229632500 372176023 /nfs/dbraw/zinc/17/60/23/372176023.db2.gz IKJIORONNMACLY-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN O=C1CC(=O)N(C2(C(F)(F)F)CC2)C1 ZINC000229657433 372177796 /nfs/dbraw/zinc/17/77/96/372177796.db2.gz OKDXPOUTTUMAQD-UHFFFAOYSA-N 0 0 207.151 0.883 10 0 BCAERN CC(C)[C@@H](C)[N@@H+]1CC[C@@](N)(C(=O)[O-])C1 ZINC000229198427 372127128 /nfs/dbraw/zinc/12/71/28/372127128.db2.gz YTDLKHYLSBEXOA-SCZZXKLOSA-N 0 0 200.282 0.519 10 0 BCAERN COCc1cc(S(N)(=O)=O)ccc1F ZINC000133893713 372128427 /nfs/dbraw/zinc/12/84/27/372128427.db2.gz HIJNMUAMZNJNHQ-UHFFFAOYSA-N 0 0 219.237 0.620 10 0 BCAERN O=C(c1cccnc1)N1CCCC(=O)C1 ZINC000133910167 372128564 /nfs/dbraw/zinc/12/85/64/372128564.db2.gz ZIJOKVONWVYNMW-UHFFFAOYSA-N 0 0 204.229 0.887 10 0 BCAERN O=C(c1ccccn1)N1CCCC(=O)C1 ZINC000133909947 372129066 /nfs/dbraw/zinc/12/90/66/372129066.db2.gz DYXFBNZAAMFVHL-UHFFFAOYSA-N 0 0 204.229 0.887 10 0 BCAERN O=C([C@H]1CCCOC1)N1CCCC(=O)C1 ZINC000133919598 372131517 /nfs/dbraw/zinc/13/15/17/372131517.db2.gz VATPUKPNNYRYOB-VIFPVBQESA-N 0 0 211.261 0.605 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)N1CCCCCC1 ZINC000134260376 372188086 /nfs/dbraw/zinc/18/80/86/372188086.db2.gz AZEQOIVPIITCSG-SNVBAGLBSA-N 0 0 239.319 0.851 10 0 BCAERN Cc1nccnc1NC[C@H](C)[S@@](C)=O ZINC000229739932 372188410 /nfs/dbraw/zinc/18/84/10/372188410.db2.gz PRSLRWCXEKTRSX-JKYUHCHBSA-N 0 0 213.306 0.964 10 0 BCAERN C[C@H](CN1C(=S)N=NC1C)[S@](C)=O ZINC000229741929 372189415 /nfs/dbraw/zinc/18/94/15/372189415.db2.gz SXGNVNFLFIKLGS-GMAUIZIOSA-N 0 0 219.335 0.642 10 0 BCAERN CC[C@H]1CN(S(C)(=O)=O)CCC1=O ZINC000229748468 372189457 /nfs/dbraw/zinc/18/94/57/372189457.db2.gz JQIZRLOQBKUGPR-ZETCQYMHSA-N 0 0 205.279 0.247 10 0 BCAERN C[C@@H]1CSC(NCC(N)=O)=N[C@H]1C ZINC000229744109 372189550 /nfs/dbraw/zinc/18/95/50/372189550.db2.gz OZVYDWHOPHGRLC-RITPCOANSA-N 0 0 201.295 0.189 10 0 BCAERN COC(=O)Cc1csc(NC=O)n1 ZINC000059510592 372192497 /nfs/dbraw/zinc/19/24/97/372192497.db2.gz KGXOXBXSSLBMHH-UHFFFAOYSA-N 0 0 200.219 0.427 10 0 BCAERN CCOCCO[C@H](C)C(=O)N[C@@H]1C[C@@H]1C ZINC000171046836 372274140 /nfs/dbraw/zinc/27/41/40/372274140.db2.gz UXDKKRBHLZQZHG-IVZWLZJFSA-N 0 0 215.293 0.953 10 0 BCAERN COCCN1C[C@H](C(=O)N[C@H]2C[C@@H]2C)CC1=O ZINC000171054377 372281659 /nfs/dbraw/zinc/28/16/59/372281659.db2.gz MTBZNSDACIRUFE-AEJSXWLSSA-N 0 0 240.303 0.006 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1ncnc2c1ncn2C ZINC000631434784 372363561 /nfs/dbraw/zinc/36/35/61/372363561.db2.gz WUUOVFYCIUHKLL-RKDXNWHRSA-N 0 0 247.302 0.713 10 0 BCAERN CCc1cc(NC(=O)[C@@H]2C[C@H]2C(=O)OC)n[nH]1 ZINC000171191839 372442918 /nfs/dbraw/zinc/44/29/18/372442918.db2.gz LVFSOEOPPMMDAU-HTQZYQBOSA-N 0 0 237.259 0.720 10 0 BCAERN CN1C(=O)C(=Cc2ccoc2)NC1=S ZINC000008375514 372593371 /nfs/dbraw/zinc/59/33/71/372593371.db2.gz CCCZASJIIGECPS-DAXSKMNVSA-N 0 0 208.242 0.967 10 0 BCAERN COCCC(=O)N1CCS[C@@H](C)C1 ZINC000171565962 372695072 /nfs/dbraw/zinc/69/50/72/372695072.db2.gz PHDLPQLWDJYBMW-QMMMGPOBSA-N 0 0 203.307 0.987 10 0 BCAERN CC[C@@H](NC(C)=O)C(=O)N1CC[C@H](CCO)C1 ZINC000631987279 372713227 /nfs/dbraw/zinc/71/32/27/372713227.db2.gz BMYQYIZXDYZLFO-GHMZBOCLSA-N 0 0 242.319 0.132 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1CC[C@H](CCO)C1 ZINC000631987280 372713616 /nfs/dbraw/zinc/71/36/16/372713616.db2.gz BMYQYIZXDYZLFO-MNOVXSKESA-N 0 0 242.319 0.132 10 0 BCAERN O=C(CN1C(=O)CNC1=O)c1ccc(F)cc1 ZINC000047821317 181955239 /nfs/dbraw/zinc/95/52/39/181955239.db2.gz XOILTMWLHCVFBY-UHFFFAOYSA-N 0 0 236.202 0.560 10 0 BCAERN COC(=O)c1[nH]c(C(N)=O)cc1Cl ZINC000140907272 372822610 /nfs/dbraw/zinc/82/26/10/372822610.db2.gz XLGHDGWDPSGFNO-UHFFFAOYSA-N 0 0 202.597 0.554 10 0 BCAERN COC(=O)c1nc(Br)c[nH]c1=O ZINC000038874062 372798334 /nfs/dbraw/zinc/79/83/34/372798334.db2.gz HHFMFCVOODVACN-UHFFFAOYSA-N 0 0 233.021 0.731 10 0 BCAERN O=C(CNc1nsnc1Cl)NC1CC1 ZINC000037372456 181984797 /nfs/dbraw/zinc/98/47/97/181984797.db2.gz VOXFOBXHCDIVGN-UHFFFAOYSA-N 0 0 232.696 0.882 10 0 BCAERN O=C(CSCCO)Nc1ncccn1 ZINC000020534539 182009511 /nfs/dbraw/zinc/00/95/11/182009511.db2.gz OFUKGOGLQBCYAX-UHFFFAOYSA-N 0 0 213.262 0.141 10 0 BCAERN O=C(C[C@@H]1CCCCNC1=O)N1CC[C@H](O)C1 ZINC000328774760 182016653 /nfs/dbraw/zinc/01/66/53/182016653.db2.gz BWNLRCHVXZPNJR-UWVGGRQHSA-N 0 0 240.303 0.726 10 0 BCAERN O=C(C[C@@H]1CCC[NH2+]C1)N[C@H](C(=O)[O-])C1CC1 ZINC000054523906 182019659 /nfs/dbraw/zinc/01/96/59/182019659.db2.gz RZZKGMUBYCQUID-KWQFWETISA-N 0 0 240.303 0.356 10 0 BCAERN O=C(C[C@H]1C=CCC1)N1CCO[C@@H](CO)C1 ZINC000088093218 182023494 /nfs/dbraw/zinc/02/34/94/182023494.db2.gz GOIARZRZWIXMPF-WDEREUQCSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(Cc1ccccn1)N1CCC(CO)CC1 ZINC000037896079 182046694 /nfs/dbraw/zinc/04/66/94/182046694.db2.gz WOOOWOXNMGTMRB-UHFFFAOYSA-N 0 0 234.299 0.855 10 0 BCAERN O=C(Cc1cccnc1)NN1CC=CCC1 ZINC000029563348 182047278 /nfs/dbraw/zinc/04/72/78/182047278.db2.gz KLCJUUINWGLSEA-UHFFFAOYSA-N 0 0 217.272 0.917 10 0 BCAERN O=C(Cc1cccs1)N(CCO)CCO ZINC000040751181 182050798 /nfs/dbraw/zinc/05/07/98/182050798.db2.gz XAILQAKTQJUIJN-UHFFFAOYSA-N 0 0 229.301 0.104 10 0 BCAERN O=C(Cc1cccs1)N1CCO[C@H](CO)C1 ZINC000088093257 182051877 /nfs/dbraw/zinc/05/18/77/182051877.db2.gz FAOXJAFJGVJGNF-VIFPVBQESA-N 0 0 241.312 0.510 10 0 BCAERN CCCNS(=O)(=O)N1CC[C@@H](O)C[C@H]1C ZINC000632623185 373038752 /nfs/dbraw/zinc/03/87/52/373038752.db2.gz FCMXVNMMAYIXIH-RKDXNWHRSA-N 0 0 236.337 0.076 10 0 BCAERN O=C(Cc1nc(-c2cnccn2)n[nH]1)NC1CC1 ZINC000039963212 182061435 /nfs/dbraw/zinc/06/14/35/182061435.db2.gz CINYIVXLWDVJKB-UHFFFAOYSA-N 0 0 244.258 0.083 10 0 BCAERN O=S1(=O)CCC[C@@H](N2CN=NC2=S)C1 ZINC000068941946 373095347 /nfs/dbraw/zinc/09/53/47/373095347.db2.gz CUYUGSRQXUDBCH-ZCFIWIBFSA-N 0 0 233.318 0.317 10 0 BCAERN NC(=O)CNc1cccc(Br)n1 ZINC000069017453 373103536 /nfs/dbraw/zinc/10/35/36/373103536.db2.gz ODTBLVISGUAPPP-UHFFFAOYSA-N 0 0 230.065 0.741 10 0 BCAERN COC(=O)C1=C(N)C(=O)N(C2CCCC2)C1 ZINC000040163720 373112612 /nfs/dbraw/zinc/11/26/12/373112612.db2.gz USOSXWCPTIQVQJ-UHFFFAOYSA-N 0 0 224.260 0.157 10 0 BCAERN C[C@H]1C[C@H](CO)CCN1S(=O)(=O)C1CC1 ZINC000632790857 373143536 /nfs/dbraw/zinc/14/35/36/373143536.db2.gz MFYXDYHAHYSJMT-DTWKUNHWSA-N 0 0 233.333 0.571 10 0 BCAERN O=C(N1C[C@@H](O)[C@@H](O)C1)N1CCc2ccccc21 ZINC000278124677 182083697 /nfs/dbraw/zinc/08/36/97/182083697.db2.gz RXSDCZWTUMWWCN-TXEJJXNPSA-N 0 0 248.282 0.207 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@@H](CO)CC1 ZINC000335911438 182082262 /nfs/dbraw/zinc/08/22/62/182082262.db2.gz IYUJPSNBHRFNBN-LLVKDONJSA-N 0 0 242.319 0.533 10 0 BCAERN O=C(NC1(CO)CCCCC1)[C@H]1COCCO1 ZINC000053074980 182090816 /nfs/dbraw/zinc/09/08/16/182090816.db2.gz ZQXJWDOVFATPDZ-SNVBAGLBSA-N 0 0 243.303 0.213 10 0 BCAERN C[C@H](C(N)=O)n1cc(Br)c(N)n1 ZINC000040516197 373419531 /nfs/dbraw/zinc/41/95/31/373419531.db2.gz UDEPEONPRVENBJ-GSVOUGTGSA-N 0 0 233.069 0.274 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H](C)[C@@H](C)OC ZINC000190393144 259565224 /nfs/dbraw/zinc/56/52/24/259565224.db2.gz QLGLZUAJHOJVTE-HRDYMLBCSA-N 0 0 203.282 0.809 10 0 BCAERN N[C@](C(=O)[O-])([C@@H]1CCC[NH2+]1)C(F)(F)F ZINC000069548588 373453906 /nfs/dbraw/zinc/45/39/06/373453906.db2.gz MZLILPNIXVCEMS-NJGYIYPDSA-N 0 0 212.171 0.083 10 0 BCAERN O=C(NCC1(C2CC2)CC1)[C@H]1COCCN1 ZINC000125462594 182128403 /nfs/dbraw/zinc/12/84/03/182128403.db2.gz XNNXILICQIIFID-SNVBAGLBSA-N 0 0 224.304 0.281 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(C)ccc1O ZINC000069604080 373506037 /nfs/dbraw/zinc/50/60/37/373506037.db2.gz GMJFGYGKKHGBOJ-SECBINFHSA-N 0 0 209.245 0.743 10 0 BCAERN O=C(NCC1CC1)N[C@@H]1CCCn2ncnc21 ZINC000177335008 182138039 /nfs/dbraw/zinc/13/80/39/182138039.db2.gz VGHHUTRINCJWGW-SECBINFHSA-N 0 0 235.291 0.822 10 0 BCAERN O=C(NCC1CCOCC1)c1cc[nH]c(=O)c1 ZINC000178104670 182148390 /nfs/dbraw/zinc/14/83/90/182148390.db2.gz WDJKWINCZTVULQ-UHFFFAOYSA-N 0 0 236.271 0.531 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)C1CSC1 ZINC000633463890 373565520 /nfs/dbraw/zinc/56/55/20/373565520.db2.gz DEWZMZUVGJHVLZ-IONNQARKSA-N 0 0 215.318 0.721 10 0 BCAERN O=C(NC1CC(CO)C1)C1CSC1 ZINC000633654055 373662765 /nfs/dbraw/zinc/66/27/65/373662765.db2.gz JCDJQRSDHXPIQT-UHFFFAOYSA-N 0 0 201.291 0.237 10 0 BCAERN Nc1cccnc1C(=O)NC1CC(CO)C1 ZINC000633654979 373664249 /nfs/dbraw/zinc/66/42/49/373664249.db2.gz VASBYVZIOHFSTJ-UHFFFAOYSA-N 0 0 221.260 0.165 10 0 BCAERN O=C(NCC1CC(O)C1)C1CSC1 ZINC000633702607 373698596 /nfs/dbraw/zinc/69/85/96/373698596.db2.gz LSVHTIYLJBOMTG-UHFFFAOYSA-N 0 0 201.291 0.237 10 0 BCAERN CC(=O)CC(=O)Nc1nnc(C2CC2)o1 ZINC000040805128 373748390 /nfs/dbraw/zinc/74/83/90/373748390.db2.gz TYKZHGHBFFUOLF-UHFFFAOYSA-N 0 0 209.205 0.865 10 0 BCAERN O=C(NCCCn1ccnc1)n1ccnc1 ZINC000032628619 182178684 /nfs/dbraw/zinc/17/86/84/182178684.db2.gz VZMZYBSVTNGYSC-UHFFFAOYSA-N 0 0 219.248 0.728 10 0 BCAERN CCO[C@H]1C[C@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633868920 373826607 /nfs/dbraw/zinc/82/66/07/373826607.db2.gz FYYHNAGLSPUBPN-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN CCO[C@H]1C[C@@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633868922 373826647 /nfs/dbraw/zinc/82/66/47/373826647.db2.gz FYYHNAGLSPUBPN-ZNSHCXBVSA-N 0 0 227.304 0.783 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000633892470 373834907 /nfs/dbraw/zinc/83/49/07/373834907.db2.gz ZLRYPRPYLMPTJO-QXEWZRGKSA-N 0 0 231.292 0.068 10 0 BCAERN OCc1ccc(-n2cc(Cl)cn2)nn1 ZINC000040879767 373853099 /nfs/dbraw/zinc/85/30/99/373853099.db2.gz LVVARWZYCJZCNJ-UHFFFAOYSA-N 0 0 210.624 0.808 10 0 BCAERN O=C(NCCO)[C@H]1Cc2ccccc2N1 ZINC000077488153 182191738 /nfs/dbraw/zinc/19/17/38/182191738.db2.gz YLTMBYOBBARXBW-SNVBAGLBSA-N 0 0 206.245 0.132 10 0 BCAERN O=C(NCCO[N+](=O)[O-])c1ccncc1 ZINC000033790935 182197425 /nfs/dbraw/zinc/19/74/25/182197425.db2.gz VZCYAIHIDPPQHC-UHFFFAOYSA-N 0 0 211.177 0.020 10 0 in-vitro BCAERN CC(C)[C@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000069898933 373971684 /nfs/dbraw/zinc/97/16/84/373971684.db2.gz WSEFBXPMEJGKQM-HTQZYQBOSA-N 0 0 207.295 0.479 10 0 BCAERN O=C(NC[C@@H](O)C1CC1)[C@@H]1Cc2ccccc2N1 ZINC000071308271 182219622 /nfs/dbraw/zinc/21/96/22/182219622.db2.gz DUSWULTUXYAWFX-QWHCGFSZSA-N 0 0 246.310 0.910 10 0 BCAERN O=C(NC[C@@H](O)C1CCC1)N1CCOCC1 ZINC000315512897 182220376 /nfs/dbraw/zinc/22/03/76/182220376.db2.gz ISVFLYLGVVLBBN-SNVBAGLBSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(NC[C@H](O)C1CCC1)N1CCOCC1 ZINC000315512896 182233703 /nfs/dbraw/zinc/23/37/03/182233703.db2.gz ISVFLYLGVVLBBN-JTQLQIEISA-N 0 0 228.292 0.189 10 0 BCAERN CCCCNC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040177237 168855611 /nfs/dbraw/zinc/85/56/11/168855611.db2.gz XBVNFNZJTHSYFN-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN O=c1cc(Nc2ccc(F)cc2)[nH]c(=O)[nH]1 ZINC000041076626 374106651 /nfs/dbraw/zinc/10/66/51/374106651.db2.gz FNKRZVGTTDUAIQ-UHFFFAOYSA-N 0 0 221.191 0.946 10 0 BCAERN CC(C)(NC(=O)[C@H]1CCSC1)C(N)=S ZINC000069982617 374108359 /nfs/dbraw/zinc/10/83/59/374108359.db2.gz NUVCMZSJBRHVGS-LURJTMIESA-N 0 0 232.374 0.920 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccccn1 ZINC000084223622 182242163 /nfs/dbraw/zinc/24/21/63/182242163.db2.gz OZNBFDSJTBTORA-MWLCHTKSSA-N 0 0 220.272 0.972 10 0 BCAERN CC[C@@H](NC(=S)NN)c1nccs1 ZINC000070734151 374183237 /nfs/dbraw/zinc/18/32/37/374183237.db2.gz IJYNWDGITOJVMR-RXMQYKEDSA-N 0 0 216.335 0.932 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1cnsn1 ZINC000084229072 182243181 /nfs/dbraw/zinc/24/31/81/182243181.db2.gz BERXPCFUWLXXMO-HTRCEHHLSA-N 0 0 227.289 0.429 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1cnc[nH]1 ZINC000083119433 182238049 /nfs/dbraw/zinc/23/80/49/182238049.db2.gz DLVMBMSUWDIPFH-PSASIEDQSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(NC[C@H]1COCCO1)c1ccc(O)cc1 ZINC000038063128 182246743 /nfs/dbraw/zinc/24/67/43/182246743.db2.gz KVZWYYNEJBRRQX-NSHDSACASA-N 0 0 237.255 0.537 10 0 BCAERN C[C@H](CC1CCC1)NC(=O)[C@H]1CNC(=O)C1 ZINC000634368075 374213988 /nfs/dbraw/zinc/21/39/88/374213988.db2.gz XBKQUXSBPZJSAM-PSASIEDQSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]([NH3+])c1csc([N-]S(C)(=O)=O)n1 ZINC000070885524 374224526 /nfs/dbraw/zinc/22/45/26/374224526.db2.gz MYIHVDNYVFOXRP-BYPYZUCNSA-N 0 0 221.307 0.534 10 0 BCAERN O=S(=O)(N[C@@H]1CCCC[C@@H]1O)C1CC1 ZINC000070909600 374228293 /nfs/dbraw/zinc/22/82/93/374228293.db2.gz QVLVOMWBCGJWAJ-BDAKNGLRSA-N 0 0 219.306 0.372 10 0 BCAERN Cn1cnnc1CCNc1nsnc1Cl ZINC000070961366 374235302 /nfs/dbraw/zinc/23/53/02/374235302.db2.gz RWEPRQXZTPXNBL-UHFFFAOYSA-N 0 0 244.711 0.975 10 0 BCAERN O=C(NCc1ccco1)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240451 182262410 /nfs/dbraw/zinc/26/24/10/182262410.db2.gz UENZUJLQVBZFCR-MRVPVSSYSA-N 0 0 246.270 0.819 10 0 BCAERN O=C(NCc1cn[nH]c1)[C@H]1CCCC[NH2+]1 ZINC000038006551 182269930 /nfs/dbraw/zinc/26/99/30/182269930.db2.gz IHBVHAGAKISDBY-SECBINFHSA-N 0 0 208.265 0.168 10 0 BCAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)C1CCCCC1 ZINC000011639149 182288825 /nfs/dbraw/zinc/28/88/25/182288825.db2.gz VGHAANHJAREYEX-SNVBAGLBSA-N 0 0 243.328 0.994 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1ccn[nH]1 ZINC000225646396 182292384 /nfs/dbraw/zinc/29/23/84/182292384.db2.gz SUAVKFYKTOLIAA-RKDXNWHRSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1cnc[nH]1 ZINC000230184516 182292629 /nfs/dbraw/zinc/29/26/29/182292629.db2.gz KRRCHUHQWBRJEQ-RKDXNWHRSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)C1=COCCO1 ZINC000052001183 182293180 /nfs/dbraw/zinc/29/31/80/182293180.db2.gz QIZWXNRJJHEPAN-BDAKNGLRSA-N 0 0 227.260 0.294 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1cn[nH]c1 ZINC000179218355 182293662 /nfs/dbraw/zinc/29/36/62/182293662.db2.gz XYCXKNAVINCWTH-WCBMZHEXSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1cc[nH]c1 ZINC000112652683 182314277 /nfs/dbraw/zinc/31/42/77/182314277.db2.gz AYDYSFJQEQKFTM-SECBINFHSA-N 0 0 231.259 0.351 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)C1=COCCC1 ZINC000112646697 182314395 /nfs/dbraw/zinc/31/43/95/182314395.db2.gz ISDBEAQUBRZNLP-SNVBAGLBSA-N 0 0 248.286 0.403 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1ccn[nH]1 ZINC000225646420 182327851 /nfs/dbraw/zinc/32/78/51/182327851.db2.gz SUAVKFYKTOLIAA-BDAKNGLRSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1ccn[nH]1 ZINC000225646467 182328780 /nfs/dbraw/zinc/32/87/80/182328780.db2.gz SUAVKFYKTOLIAA-IUCAKERBSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@H]1CC12CCCCC2)[C@@H]1COCCN1 ZINC000335651114 182325497 /nfs/dbraw/zinc/32/54/97/182325497.db2.gz ZBCHRQJFBDWFIX-QWRGUYRKSA-N 0 0 238.331 0.814 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccoc1 ZINC000112660750 182341670 /nfs/dbraw/zinc/34/16/70/182341670.db2.gz XGMUHGWTNRVTFY-VIFPVBQESA-N 0 0 232.243 0.616 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)C1CCC1 ZINC000112651864 182341844 /nfs/dbraw/zinc/34/18/44/182341844.db2.gz YICWMQRFZRSOEL-VIFPVBQESA-N 0 0 220.276 0.509 10 0 BCAERN O=C(N[C@H]1COc2ccccc21)N1CC(CO)C1 ZINC000187935970 182342112 /nfs/dbraw/zinc/34/21/12/182342112.db2.gz NJAOYXYSJYJRTM-NSHDSACASA-N 0 0 248.282 0.754 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccco1 ZINC000082277755 182342728 /nfs/dbraw/zinc/34/27/28/182342728.db2.gz CKGLNKJASAGUAQ-QMMMGPOBSA-N 0 0 232.243 0.616 10 0 BCAERN O=C(Nc1ccc(NCCO)nc1)C(F)(F)F ZINC000020383166 182359478 /nfs/dbraw/zinc/35/94/78/182359478.db2.gz BCTCHVZOOMFXIW-UHFFFAOYSA-N 0 0 249.192 0.987 10 0 BCAERN O=C(Nc1cn[nH]c1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000035238055 182390954 /nfs/dbraw/zinc/39/09/54/182390954.db2.gz OWVCSRFJTKDOPX-VIFPVBQESA-N 0 0 248.286 0.607 10 0 BCAERN O=C(Nc1cccnc1)[C@H]1CCc2n[nH]nc2C1 ZINC000170240742 182384151 /nfs/dbraw/zinc/38/41/51/182384151.db2.gz PKIJOLJCHXDUED-QMMMGPOBSA-N 0 0 243.270 0.943 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](Cc2ccccn2)[NH2+]1 ZINC000082932086 182516116 /nfs/dbraw/zinc/51/61/16/182516116.db2.gz QGCGMQVGKUHQCU-UWVGGRQHSA-N 0 0 206.245 0.829 10 0 BCAERN O=C([O-])[C@@H]1CC(=O)N(CCC[NH+]2CCCC2)C1 ZINC000049474323 182507125 /nfs/dbraw/zinc/50/71/25/182507125.db2.gz QNMMBACXIZOWCL-SNVBAGLBSA-N 0 0 240.303 0.405 10 0 BCAERN O=C([O-])[C@@H]([C@H]1CCOC1)[NH+]1CCCCC1 ZINC000037362066 182504842 /nfs/dbraw/zinc/50/48/42/182504842.db2.gz RCMHLIKSBVMBCL-VHSXEESVSA-N 0 0 213.277 0.962 10 0 BCAERN O=C(OCc1ccccc1)[C@H]1COCCN1 ZINC000044560004 182605355 /nfs/dbraw/zinc/60/53/55/182605355.db2.gz DWBKKSPJNXBNNS-LLVKDONJSA-N 0 0 221.256 0.718 10 0 BCAERN O=C(c1ccc(Cl)cc1)N(CCO)CCO ZINC000040418063 182658283 /nfs/dbraw/zinc/65/82/83/182658283.db2.gz ACSKRYGMEOHOMO-UHFFFAOYSA-N 0 0 243.690 0.767 10 0 BCAERN O=C(NCC1(C2CC2)CC1)C1=NNC(=O)CC1 ZINC000228742737 182723265 /nfs/dbraw/zinc/72/32/65/182723265.db2.gz MLUHXGBGXIYXBE-UHFFFAOYSA-N 0 0 235.287 0.559 10 0 BCAERN O=C1CCN(Cc2ccncc2)C(=O)C1 ZINC000086475994 182742938 /nfs/dbraw/zinc/74/29/38/182742938.db2.gz ZWZCYJCWBWDHMF-UHFFFAOYSA-N 0 0 204.229 0.773 10 0 BCAERN O=C1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000019512514 182744158 /nfs/dbraw/zinc/74/41/58/182744158.db2.gz POWZCYMOJPUFAB-UHFFFAOYSA-N 0 0 243.270 0.832 10 0 BCAERN O=C1CN(C2CCCCCC2)CC(=O)N1 ZINC000049814792 182759286 /nfs/dbraw/zinc/75/92/86/182759286.db2.gz JMGMYHPDXFUIQK-UHFFFAOYSA-N 0 0 210.277 0.668 10 0 BCAERN O=C1CN(CCC2=CCCCC2)CC(=O)N1 ZINC000049818897 182760424 /nfs/dbraw/zinc/76/04/24/182760424.db2.gz YVCVATPUWLABIU-UHFFFAOYSA-N 0 0 222.288 0.835 10 0 BCAERN O=C(NCC1CCCCC1)[C@H]1CNC(=O)C1 ZINC000110341754 182773232 /nfs/dbraw/zinc/77/32/32/182773232.db2.gz UWHPBOCUPZXKPZ-SNVBAGLBSA-N 0 0 224.304 0.819 10 0 BCAERN O=C1NC[C@H](O)n2cc(Br)cc21 ZINC000039187058 182814570 /nfs/dbraw/zinc/81/45/70/182814570.db2.gz OBNHKRQJEMDNIG-LURJTMIESA-N 0 0 231.049 0.485 10 0 BCAERN O=C1N[C@@H](c2ccc(F)cc2)N2CCOC[C@H]12 ZINC000093884106 182818271 /nfs/dbraw/zinc/81/82/71/182818271.db2.gz SCQLDIYCGVWNMV-GHMZBOCLSA-N 0 0 236.246 0.655 10 0 BCAERN O=C1NCCN[C@@H]1[C@H]1CCCSC1 ZINC000082912703 182804250 /nfs/dbraw/zinc/80/42/50/182804250.db2.gz YGBRCLYQKVQUBO-JGVFFNPUSA-N 0 0 200.307 0.218 10 0 BCAERN O=C1NCCN[C@@H]1c1ccc(F)c(F)c1 ZINC000051924827 182804817 /nfs/dbraw/zinc/80/48/17/182804817.db2.gz NUPNSNZTZSVENI-SECBINFHSA-N 0 0 212.199 0.725 10 0 BCAERN O=C1NCCN[C@@H]1c1cc(F)ccc1F ZINC000051925055 182804903 /nfs/dbraw/zinc/80/49/03/182804903.db2.gz KDQJCHWWRKLSQE-SECBINFHSA-N 0 0 212.199 0.725 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCC[C@H]1CO ZINC000335052030 182883957 /nfs/dbraw/zinc/88/39/57/182883957.db2.gz HQNORKGVLNWKOA-LURJTMIESA-N 0 0 247.238 0.335 10 0 BCAERN CCOCC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000105853289 170340869 /nfs/dbraw/zinc/34/08/69/170340869.db2.gz OXPSDPQMGSFRNB-SNVBAGLBSA-N 0 0 238.291 0.478 10 0 BCAERN O=Cc1cncc2c1S(=O)(=O)CCC2 ZINC000082373619 182875319 /nfs/dbraw/zinc/87/53/19/182875319.db2.gz HBSUOQFJACMNAD-UHFFFAOYSA-N 0 0 211.242 0.614 10 0 BCAERN O=Cc1nnn(Cc2ccccc2)c1C=O ZINC000039186417 182877834 /nfs/dbraw/zinc/87/78/34/182877834.db2.gz AAVUCWJDTFXLPW-UHFFFAOYSA-N 0 0 215.212 0.951 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H](C)C1CC1)C(C)C ZINC000178688271 134312977 /nfs/dbraw/zinc/31/29/77/134312977.db2.gz YTIDVICYFACHFH-PSASIEDQSA-N 0 0 226.320 0.919 10 0 BCAERN CCN(CC)C(=O)N1CCC[C@H](O)C1 ZINC000082349040 535450059 /nfs/dbraw/zinc/45/00/59/535450059.db2.gz PIVBSTAXXPJLKX-VIFPVBQESA-N 0 0 200.282 0.905 10 0 BCAERN O=c1c2ccccc2nnn1CCCCCO ZINC000051020243 182989555 /nfs/dbraw/zinc/98/95/55/182989555.db2.gz HLYWAGVUTWVPHC-UHFFFAOYSA-N 0 0 233.271 0.954 10 0 BCAERN O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)C1 ZINC000017835573 182978461 /nfs/dbraw/zinc/97/84/61/182978461.db2.gz OWBYMOPAAVGKEM-JGVFFNPUSA-N 0 0 234.259 0.453 10 0 BCAERN O=c1c2c(no[n+]2[O-])c2cccc3c2n1CCC3 ZINC000000160348 182986996 /nfs/dbraw/zinc/98/69/96/182986996.db2.gz DPHKPCHJPXDGQB-UHFFFAOYSA-N 0 0 243.222 0.722 10 0 BCAERN O=c1ccc2c([nH]1)CCC1(C2)OCCO1 ZINC000034076729 183001220 /nfs/dbraw/zinc/00/12/20/183001220.db2.gz LRJILKSBZWGQKL-UHFFFAOYSA-N 0 0 207.229 0.607 10 0 BCAERN O=c1cccccc1N1CCN(CCO)CC1 ZINC000028002599 183002359 /nfs/dbraw/zinc/00/23/59/183002359.db2.gz YWXFARDTFRALFT-UHFFFAOYSA-N 0 0 234.299 0.161 10 0 BCAERN O=c1ccn(Cc2ccccc2F)c(=O)[nH]1 ZINC000104285969 183003913 /nfs/dbraw/zinc/00/39/13/183003913.db2.gz MTZGTHBJEQGBDJ-UHFFFAOYSA-N 0 0 220.203 0.724 10 0 BCAERN O=c1ccn([C@H]2CSCCS2)c(=O)[nH]1 ZINC000027619322 183005127 /nfs/dbraw/zinc/00/51/27/183005127.db2.gz IJEUXQXETLTYMT-SSDOTTSWSA-N 0 0 230.314 0.515 10 0 BCAERN O=c1cnc(I)c[nH]1 ZINC000095931851 183006345 /nfs/dbraw/zinc/00/63/45/183006345.db2.gz ZOJAIRBRXDCYFT-UHFFFAOYSA-N 0 0 221.985 0.375 10 0 BCAERN OCCCN1CC(F)(F)C(F)(F)C1 ZINC000306341500 183054609 /nfs/dbraw/zinc/05/46/09/183054609.db2.gz CZAXKCAEYODMRP-UHFFFAOYSA-N 0 0 201.163 0.955 10 0 BCAERN OCCCN1CCO[C@@H](c2nccs2)C1 ZINC000171666273 183057383 /nfs/dbraw/zinc/05/73/83/183057383.db2.gz PFNVPNLJTSVLFN-SECBINFHSA-N 0 0 228.317 0.899 10 0 BCAERN O=c1nc(C[NH2+]CCO)[n-]c2ccsc21 ZINC000034886300 183079604 /nfs/dbraw/zinc/07/96/04/183079604.db2.gz RGPYPZWKYUDYKO-UHFFFAOYSA-N 0 0 225.273 0.479 10 0 BCAERN OCC[C@H](O)c1cccc2c1OCCO2 ZINC000095078822 183097049 /nfs/dbraw/zinc/09/70/49/183097049.db2.gz LRNCYLWKEFCNPE-VIFPVBQESA-N 0 0 210.229 0.874 10 0 BCAERN OC[C@@H](O)CSCCOC1CCC1 ZINC000336653096 183113261 /nfs/dbraw/zinc/11/32/61/183113261.db2.gz LTUCRRLEAPVRFB-MRVPVSSYSA-N 0 0 206.307 0.642 10 0 BCAERN OC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1 ZINC000038363765 183114562 /nfs/dbraw/zinc/11/45/62/183114562.db2.gz GCGMAEKAEXMJNG-MWLCHTKSSA-N 0 0 212.220 0.873 10 0 in-vitro BCAERN CCCC[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-] ZINC000004761015 169008107 /nfs/dbraw/zinc/00/81/07/169008107.db2.gz XLEHGXUWECZZQJ-RQJHMYQMSA-N 0 0 202.254 0.093 10 0 BCAERN OCCn1nnnc1SCc1ccccc1 ZINC000059506271 183102817 /nfs/dbraw/zinc/10/28/17/183102817.db2.gz VCSMYUJUHWCWGO-UHFFFAOYSA-N 0 0 236.300 0.958 10 0 BCAERN OC[C@@H](O)CNc1ccc(F)c(F)c1 ZINC000037878172 183111092 /nfs/dbraw/zinc/11/10/92/183111092.db2.gz HNGHEFUGDHIZCZ-ZETCQYMHSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H](O)CNc1cc(F)ccc1F ZINC000037876332 183111164 /nfs/dbraw/zinc/11/11/64/183111164.db2.gz DREMNBPEELNAHH-ZETCQYMHSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@H](O)CSC[C@@H]1CCC[C@H](O)C1 ZINC000308590579 183143866 /nfs/dbraw/zinc/14/38/66/183143866.db2.gz VBYPHLXPEGRSIZ-UTLUCORTSA-N 0 0 220.334 0.624 10 0 BCAERN OC[C@H](O)/C=C\c1cnc2ccccc2n1 ZINC000098091569 183142400 /nfs/dbraw/zinc/14/24/00/183142400.db2.gz VMLSCIVPFGAFEP-WWQCOOJYSA-N 0 0 216.240 0.996 10 0 BCAERN OC[C@@H]1CCN(c2nc3cccnc3[nH]2)C1 ZINC000095078658 183124879 /nfs/dbraw/zinc/12/48/79/183124879.db2.gz WKNQHGQOONCOIF-MRVPVSSYSA-N 0 0 218.260 0.777 10 0 BCAERN OC[C@@H]1CC[C@H](n2cnc3cncnc32)O1 ZINC000006524681 183126022 /nfs/dbraw/zinc/12/60/22/183126022.db2.gz GKYNWIQWAXROLY-IONNQARKSA-N 0 0 220.232 0.496 10 0 BCAERN OC[C@H](O)CSCc1cn2cccnc2n1 ZINC000086660697 183143625 /nfs/dbraw/zinc/14/36/25/183143625.db2.gz DNDCHGXBURXCCW-VIFPVBQESA-N 0 0 239.300 0.316 10 0 BCAERN OC[C@H](O)COc1cccc2[nH]ccc21 ZINC000032170254 183144077 /nfs/dbraw/zinc/14/40/77/183144077.db2.gz FNZTVUHCYCHOFH-QMMMGPOBSA-N 0 0 207.229 0.900 10 0 in-vitro BCAERN OC[C@H](O)CSc1ncc(Cl)cn1 ZINC000094009451 183144582 /nfs/dbraw/zinc/14/45/82/183144582.db2.gz MAFITGSSUBVJMH-LURJTMIESA-N 0 0 220.681 0.575 10 0 BCAERN OC[C@H]1CCN(Cc2ccnc(Cl)n2)C1 ZINC000095078718 183154099 /nfs/dbraw/zinc/15/40/99/183154099.db2.gz LOCJSFAAOAMKSH-QMMMGPOBSA-N 0 0 227.695 0.944 10 0 BCAERN CCCN(C(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000112723633 169045019 /nfs/dbraw/zinc/04/50/19/169045019.db2.gz LPEKARSGNYGCEX-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cc(F)ccc1F ZINC000184005700 183156978 /nfs/dbraw/zinc/15/69/78/183156978.db2.gz CCSSDJXCUSVUME-MNOVXSKESA-N 0 0 243.253 0.892 10 0 BCAERN OC[C@H]1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]12 ZINC000077286191 183157362 /nfs/dbraw/zinc/15/73/62/183157362.db2.gz AZDAIDRGKDVDCA-UTINFBMNSA-N 0 0 230.260 0.140 10 0 in-vitro BCAERN OC[C@H](O)c1ccc2c(c1)OCCCO2 ZINC000071512102 183144896 /nfs/dbraw/zinc/14/48/96/183144896.db2.gz OZAPNCISHZOKNW-VIFPVBQESA-N 0 0 210.229 0.874 10 0 BCAERN OC[C@H](O)[C@H](O)Cc1c[nH]c2ccccc12 ZINC000014517358 183145510 /nfs/dbraw/zinc/14/55/10/183145510.db2.gz HGOGRPFWQNMKHP-NEPJUHHUSA-N 0 0 221.256 0.425 10 0 BCAERN O[C@@H]1CC[C@H](CNc2cncc3nncn32)C1 ZINC000329943467 183202997 /nfs/dbraw/zinc/20/29/97/183202997.db2.gz WEQBBQPPHGGOGJ-DTWKUNHWSA-N 0 0 233.275 0.697 10 0 BCAERN O[C@H](CN1CCn2ccnc2C1)C(F)(F)F ZINC000082680322 183221405 /nfs/dbraw/zinc/22/14/05/183221405.db2.gz KIURRXIVDPUOSR-SSDOTTSWSA-N 0 0 235.209 0.622 10 0 BCAERN O[C@@H]1CN2C[C@H]1Nc1nc(Cl)ccc12 ZINC000261508056 183209223 /nfs/dbraw/zinc/20/92/23/183209223.db2.gz PHLVIOLNHCXCKY-IYSWYEEDSA-N 0 0 211.652 0.710 10 0 BCAERN CCCN(CC(=O)N(C)C)C(=O)[C@@H](C)COC ZINC000103384084 169093536 /nfs/dbraw/zinc/09/35/36/169093536.db2.gz HLVMCLVRJADRBW-JTQLQIEISA-N 0 0 244.335 0.596 10 0 BCAERN [O-][C@]1(C(F)(F)F)ON=C2CC[NH2+]C[C@H]21 ZINC000043464117 183250601 /nfs/dbraw/zinc/25/06/01/183250601.db2.gz BCLPOFHYPHGKJR-XINAWCOVSA-N 0 0 210.155 0.233 10 0 BCAERN O[C@]1(c2cn[nH]n2)CCN(CC(F)(F)F)C1 ZINC000284882620 183252047 /nfs/dbraw/zinc/25/20/47/183252047.db2.gz SMZHYNDKMUWOPM-SSDOTTSWSA-N 0 0 236.197 0.260 10 0 BCAERN O[C@H]1CCCC[C@@H]1NCc1ncccn1 ZINC000054459774 183232549 /nfs/dbraw/zinc/23/25/49/183232549.db2.gz VJIOAEFZCNGGMV-UWVGGRQHSA-N 0 0 207.277 0.870 10 0 BCAERN O[C@H]1CCC[C@@H](NCc2csnn2)C1 ZINC000037166254 183235977 /nfs/dbraw/zinc/23/59/77/183235977.db2.gz SUEBCTNWXXVDTC-APPZFPTMSA-N 0 0 213.306 0.931 10 0 BCAERN CCCN(CCC)C(=O)C1=NNC(=O)CC1 ZINC000035128242 169140343 /nfs/dbraw/zinc/14/03/43/169140343.db2.gz RHDLSEVUZMRBRO-UHFFFAOYSA-N 0 0 225.292 0.901 10 0 BCAERN CCCN(CCC)c1cc(N)n(O)c(=N)n1 ZINC000103706306 169152241 /nfs/dbraw/zinc/15/22/41/169152241.db2.gz YXNLVJOPSBFTLN-UHFFFAOYSA-N 0 0 225.296 0.808 10 0 BCAERN CCCN1C(=O)CC[C@@H]1CC(=O)NC(N)=S ZINC000065734337 169183153 /nfs/dbraw/zinc/18/31/53/169183153.db2.gz CRPIDIWYUDKQPV-SSDOTTSWSA-N 0 0 243.332 0.137 10 0 in-vitro BCAERN O=c1[n-]oc(O)c1[C@H]1CSCC[NH2+]1 ZINC000105682896 183309980 /nfs/dbraw/zinc/30/99/80/183309980.db2.gz RIDWNSYEASNJBQ-SCSAIBSYSA-N 0 0 202.235 0.463 10 0 BCAERN S=C1N=c2ccc(Br)cc2=N1 ZINC000039953817 183312433 /nfs/dbraw/zinc/31/24/33/183312433.db2.gz IJIQUNSSUGABIA-UHFFFAOYSA-N 0 0 227.086 0.987 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@H]([NH3+])CC(C)C ZINC000037799348 169217859 /nfs/dbraw/zinc/21/78/59/169217859.db2.gz NBHWNRLTMRNTPZ-SNVBAGLBSA-N 0 0 243.351 0.344 10 0 BCAERN CCCNC(=O)N(CC(=O)OC)C(C)C ZINC000042248550 169234733 /nfs/dbraw/zinc/23/47/33/169234733.db2.gz FRRJHVYBXSEJGN-UHFFFAOYSA-N 0 0 216.281 0.989 10 0 BCAERN CCCNC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000343276306 169235260 /nfs/dbraw/zinc/23/52/60/169235260.db2.gz NTHGISQRBZVHBP-RKDXNWHRSA-N 0 0 216.281 0.188 10 0 BCAERN CCCNC(=O)N[C@H]1CCc2ncnn2C1 ZINC000171864909 169239501 /nfs/dbraw/zinc/23/95/01/169239501.db2.gz OTJSZNUGCMMRHJ-QMMMGPOBSA-N 0 0 223.280 0.302 10 0 BCAERN CCCNC(=O)[C@@H](C)NC(=O)c1ccco1 ZINC000070192411 169242769 /nfs/dbraw/zinc/24/27/69/169242769.db2.gz WORZKGYRVBSHML-MRVPVSSYSA-N 0 0 224.260 0.924 10 0 BCAERN CCCNC(=O)[C@@H](NC(N)=O)[C@H](C)CC ZINC000069099900 169243142 /nfs/dbraw/zinc/24/31/42/169243142.db2.gz ZMSXQIBDFCXSIN-SFYZADRCSA-N 0 0 215.297 0.596 10 0 BCAERN CCCNC(=O)[C@@H](NC(N)=O)[C@@H](C)CC ZINC000069099897 169243980 /nfs/dbraw/zinc/24/39/80/169243980.db2.gz ZMSXQIBDFCXSIN-YUMQZZPRSA-N 0 0 215.297 0.596 10 0 BCAERN CCCNC(=O)[C@H](C)Nc1c(N)c(C)nn1C ZINC000049194459 169247070 /nfs/dbraw/zinc/24/70/70/169247070.db2.gz MYKWCBCKELWVFC-QMMMGPOBSA-N 0 0 239.323 0.637 10 0 BCAERN c1n[nH]cc1CNc1nnnn1-c1ccccc1 ZINC000038006597 183387676 /nfs/dbraw/zinc/38/76/76/183387676.db2.gz FHLFYFHWDIXVDH-UHFFFAOYSA-N 0 0 241.258 0.998 10 0 BCAERN c1ncn(-c2nnnn2-c2ccccc2)n1 ZINC000104291843 183388022 /nfs/dbraw/zinc/38/80/22/183388022.db2.gz XTFGMGGQMYRNSI-UHFFFAOYSA-N 0 0 213.204 0.243 10 0 BCAERN CCC[NH2+][C@H](CN1CCCCC1)C(=O)[O-] ZINC000045378128 169289254 /nfs/dbraw/zinc/28/92/54/169289254.db2.gz WVIVVGGJARWRPL-SNVBAGLBSA-N 0 0 214.309 0.925 10 0 BCAERN CCC[NH2+][C@@H](CCN1CCCOCC1)C(=O)[O-] ZINC000062533383 169278006 /nfs/dbraw/zinc/27/80/06/169278006.db2.gz ZSASTBLIQKFJAR-NSHDSACASA-N 0 0 244.335 0.552 10 0 BCAERN CCCOCC(=O)NCCn1cc(C)cn1 ZINC000117809864 169305210 /nfs/dbraw/zinc/30/52/10/169305210.db2.gz BWOXOZCARXUJSQ-UHFFFAOYSA-N 0 0 225.292 0.734 10 0 BCAERN CCCOCCC(=O)N[C@@H](C)C(=O)OCC ZINC000054435472 169308688 /nfs/dbraw/zinc/30/86/88/169308688.db2.gz UIXQESJWAGXIKF-VIFPVBQESA-N 0 0 231.292 0.871 10 0 BCAERN CCCNc1ncccc1CN(C)CC(N)=O ZINC000052720217 169296631 /nfs/dbraw/zinc/29/66/31/169296631.db2.gz YZWSCIJVGLHXKO-UHFFFAOYSA-N 0 0 236.319 0.821 10 0 BCAERN CCCNc1ncnc(NCCOC)c1N ZINC000040707818 169297252 /nfs/dbraw/zinc/29/72/52/169297252.db2.gz VGOPSWNKIWYGIQ-UHFFFAOYSA-N 0 0 225.296 0.939 10 0 BCAERN CCC[C@@H](C)NC(=O)CN1CCN[C@H](C)C1=O ZINC000104139487 169367331 /nfs/dbraw/zinc/36/73/31/169367331.db2.gz JOCSBCDHJZDICO-NXEZZACHSA-N 0 0 241.335 0.112 10 0 BCAERN CCC[C@@H](C)NC(=O)C[NH2+][C@H](C(=O)[O-])C(C)C ZINC000035391413 169367639 /nfs/dbraw/zinc/36/76/39/169367639.db2.gz TUPMNOSPFZXENJ-KOLCDFICSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110353232 169362989 /nfs/dbraw/zinc/36/29/89/169362989.db2.gz ICQFRBHMEWIAOT-BDAKNGLRSA-N 0 0 212.293 0.770 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469357 169387830 /nfs/dbraw/zinc/38/78/30/169387830.db2.gz SPYXGAVSGBSEHU-RQJHMYQMSA-N 0 0 232.305 0.100 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CC[C@H](C(=O)[O-])C1 ZINC000062135778 169388103 /nfs/dbraw/zinc/38/81/03/169388103.db2.gz QQMRBYGOBTYWMN-JGVFFNPUSA-N 0 0 214.265 0.047 10 0 BCAERN CCC[C@@H](CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000356473627 169384029 /nfs/dbraw/zinc/38/40/29/169384029.db2.gz NCQPDYFZQABCCM-BDAKNGLRSA-N 0 0 228.292 0.054 10 0 BCAERN CC[C@@H]1CC[C@H](C)N1C(=O)[C@@H]1CNC(=O)C1 ZINC000221226197 134322648 /nfs/dbraw/zinc/32/26/48/134322648.db2.gz HDPNYDIQIMQRQR-LPEHRKFASA-N 0 0 224.304 0.912 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)COCCOC ZINC000075373583 535456328 /nfs/dbraw/zinc/45/63/28/535456328.db2.gz UWPXEOPCNDNXHP-ZJUUUORDSA-N 0 0 215.293 0.954 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@@H](CCC)C(=O)[O-] ZINC000027741002 169502317 /nfs/dbraw/zinc/50/23/17/169502317.db2.gz GXIUBDXQTKVCGU-YUMQZZPRSA-N 0 0 216.281 0.483 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2CNC(=O)[C@H](C2)C1 ZINC000091302549 166657997 /nfs/dbraw/zinc/65/79/97/166657997.db2.gz JRTMYVJMDRFTQC-RKDXNWHRSA-N 0 0 240.303 0.989 10 0 BCAERN CCC[C@](C)(O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356310763 169553165 /nfs/dbraw/zinc/55/31/65/169553165.db2.gz ZQEMMKQIEPSYRN-NWDGAFQWSA-N 0 0 245.319 0.459 10 0 BCAERN CC[C@H](C)N(C)C(=O)NCC(=O)NCC1CC1 ZINC000183787965 134354099 /nfs/dbraw/zinc/35/40/99/134354099.db2.gz NSQXWQOEVZIJAI-VIFPVBQESA-N 0 0 241.335 0.953 10 0 BCAERN CCCc1nc(N)n([C@@H]2CCC[C@@H]2O)n1 ZINC000054599829 169592542 /nfs/dbraw/zinc/59/25/42/169592542.db2.gz SKTITHQPFPSLEG-SFYZADRCSA-N 0 0 210.281 0.899 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2cnn(C)c2)C[C@@H](C)O1 ZINC000194763947 259627388 /nfs/dbraw/zinc/62/73/88/259627388.db2.gz TXTRSFXZIDVJAJ-NXEZZACHSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@H](NC(=O)Cc1cnn(C)c1)[C@H]1CCCO1 ZINC000194793013 259627718 /nfs/dbraw/zinc/62/77/18/259627718.db2.gz GMASROJNCGSGNC-GXSJLCMTSA-N 0 0 237.303 0.646 10 0 BCAERN CCCn1c(C)nnc1-c1nonc1N ZINC000055163693 169611842 /nfs/dbraw/zinc/61/18/42/169611842.db2.gz FQFAAEMNCDPADM-UHFFFAOYSA-N 0 0 208.225 0.629 10 0 BCAERN CCN(C(=O)Cn1cc(N)ccc1=O)C1CC1 ZINC000049302754 169639517 /nfs/dbraw/zinc/63/95/17/169639517.db2.gz FPIWGJYRVZUEFY-UHFFFAOYSA-N 0 0 235.287 0.441 10 0 BCAERN CCN(C(=O)c1n[nH]c(C)c1N)C1CC1 ZINC000050305571 169654946 /nfs/dbraw/zinc/65/49/46/169654946.db2.gz VJUABNWRUATVSE-UHFFFAOYSA-N 0 0 208.265 0.925 10 0 BCAERN CCN(CCO)C(=O)c1cc(N)cn1C1CC1 ZINC000037899846 169851305 /nfs/dbraw/zinc/85/13/05/169851305.db2.gz HQFFSYQJXMIXIZ-UHFFFAOYSA-N 0 0 237.303 0.860 10 0 BCAERN COCCN1CCOC[C@H]1c1nc(C)no1 ZINC000185083117 134373457 /nfs/dbraw/zinc/37/34/57/134373457.db2.gz HOZJGJJFSNDDSV-VIFPVBQESA-N 0 0 227.264 0.398 10 0 BCAERN COCCCN1CCOC[C@H]1c1nc(C)no1 ZINC000185071634 134373462 /nfs/dbraw/zinc/37/34/62/134373462.db2.gz XGILJBLKRGKJLI-JTQLQIEISA-N 0 0 241.291 0.788 10 0 BCAERN NS(=O)(=O)Cc1c(F)cc(F)cc1F ZINC000156962983 383850484 /nfs/dbraw/zinc/85/04/84/383850484.db2.gz JIVKGEGYZFXOTA-UHFFFAOYSA-N 0 0 225.191 0.892 10 0 BCAERN CCO[C@]1(C(=O)N(C)CC(F)F)CCOC1 ZINC000401719189 383828763 /nfs/dbraw/zinc/82/87/63/383828763.db2.gz LBYPAIMMSYUNHJ-SNVBAGLBSA-N 0 0 237.246 0.906 10 0 BCAERN Cc1nc(-c2c[nH]c(=O)[nH]c2=O)cs1 ZINC000001676161 383921259 /nfs/dbraw/zinc/92/12/59/383921259.db2.gz GIAUHRLAGGMYNO-UHFFFAOYSA-N 0 0 209.230 0.495 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)c1cccc(O)c1 ZINC000112466953 383927155 /nfs/dbraw/zinc/92/71/55/383927155.db2.gz GFRQZNMENOXIKT-WCBMZHEXSA-N 0 0 248.282 0.706 10 0 BCAERN CCO[C@]1(C(=O)NCC(C)(C)CO)CCOC1 ZINC000401734995 383883902 /nfs/dbraw/zinc/88/39/02/383883902.db2.gz HKLNMLFCQVRTJH-GFCCVEGCSA-N 0 0 245.319 0.317 10 0 BCAERN COC(=O)c1cc2n[nH]nc2cc1OC ZINC000001016293 383887013 /nfs/dbraw/zinc/88/70/13/383887013.db2.gz ZNWDIENXWNBKIM-UHFFFAOYSA-N 0 0 207.189 0.753 10 0 BCAERN CO[C@@]1(C(=O)NCCC[C@@H](C)O)CCOC1 ZINC000402120038 533020497 /nfs/dbraw/zinc/02/04/97/533020497.db2.gz GOFPNRVIAKPGFO-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CCc1nc(CCNCc2cocn2)no1 ZINC000309668627 383889100 /nfs/dbraw/zinc/88/91/00/383889100.db2.gz VETAOVLDJUIRCS-UHFFFAOYSA-N 0 0 222.248 0.952 10 0 BCAERN CCOC(=O)c1cnc2n1CCN[C@@H]2C ZINC000396153572 383898351 /nfs/dbraw/zinc/89/83/51/383898351.db2.gz CZYZDNUFFGQMAC-SSDOTTSWSA-N 0 0 209.249 0.724 10 0 BCAERN O=C(C1=NCCCN1)N(CCO)c1ccccc1 ZINC000256029940 383899200 /nfs/dbraw/zinc/89/92/00/383899200.db2.gz GBOODTJLSQEAMU-UHFFFAOYSA-N 0 0 247.298 0.404 10 0 BCAERN C[C@H]1CN=C(C(=O)Nc2ccc(O)cc2)N1 ZINC000256029638 383900403 /nfs/dbraw/zinc/90/04/03/383900403.db2.gz BCWBYPIPUYIONQ-ZETCQYMHSA-N 0 0 219.244 0.721 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](C)CCCO)CCOC1 ZINC000401741705 383902900 /nfs/dbraw/zinc/90/29/00/383902900.db2.gz LDAPKTPNOVOKQW-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN [NH3+][C@@H]1CCN(c2ncccc2C(=O)[O-])C1 ZINC000050244354 383986533 /nfs/dbraw/zinc/98/65/33/383986533.db2.gz QYEOFACSGPIMBO-SSDOTTSWSA-N 0 0 207.233 0.317 10 0 BCAERN Cc1csc(NC(=O)[C@@H]2C[NH2+]CCOC2)n1 ZINC000643615589 384002459 /nfs/dbraw/zinc/00/24/59/384002459.db2.gz QQTNSORERWZFMU-MRVPVSSYSA-N 0 0 241.316 0.626 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ccc[nH]c1=O ZINC000296141008 383935993 /nfs/dbraw/zinc/93/59/93/383935993.db2.gz RQYVWUJGLHBPSR-SCZZXKLOSA-N 0 0 236.271 0.773 10 0 BCAERN CS[C@H](C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112648863 383938896 /nfs/dbraw/zinc/93/88/96/383938896.db2.gz OUEWROHWMOEWMM-HTQZYQBOSA-N 0 0 240.332 0.461 10 0 BCAERN C[C@H](C(=O)NC[C@@H]1CCC[C@@H]1O)n1cncn1 ZINC000089163953 383938959 /nfs/dbraw/zinc/93/89/59/383938959.db2.gz UGJVDWHPIRMSDU-UTLUCORTSA-N 0 0 238.291 0.116 10 0 BCAERN O=CNc1nc(C(F)(F)F)n2c1CNCC2 ZINC000089195518 383940200 /nfs/dbraw/zinc/94/02/00/383940200.db2.gz CLYWWAQECOVBIJ-UHFFFAOYSA-N 0 0 234.181 0.573 10 0 BCAERN OCC1N=NC(=S)N1C[C@@H]1CCOC1 ZINC000155652819 384000149 /nfs/dbraw/zinc/00/01/49/384000149.db2.gz GKAQBMICLFFRQA-LURJTMIESA-N 0 0 215.278 0.096 10 0 BCAERN CCOc1cc(C#N)cc(C(N)=O)c1C=O ZINC000575645426 383949177 /nfs/dbraw/zinc/94/91/77/383949177.db2.gz OWAATTIXDODBBH-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COC(=O)c1cc2c(cnn2C)nc1C(=O)OC ZINC000089219638 383949171 /nfs/dbraw/zinc/94/91/71/383949171.db2.gz RYUUDACLQONHLD-UHFFFAOYSA-N 0 0 249.226 0.542 10 0 BCAERN COc1c(C#N)cc(CO)cc1[N+](=O)[O-] ZINC000575649330 383962001 /nfs/dbraw/zinc/96/20/01/383962001.db2.gz RBOWZIPOCLPJGJ-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CCN(CC)C(=O)[C@H]1Cn2cccc2C(=O)N1C ZINC000257182310 384023195 /nfs/dbraw/zinc/02/31/95/384023195.db2.gz OXNXEHNZKMCGMA-LLVKDONJSA-N 0 0 249.314 0.811 10 0 BCAERN CN1CCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]21 ZINC000128856520 384025194 /nfs/dbraw/zinc/02/51/94/384025194.db2.gz NQCDAVOSNIEBIE-NXEZZACHSA-N 0 0 242.319 0.936 10 0 BCAERN COc1c(CO)cc(C#N)cc1[N+](=O)[O-] ZINC000575650544 384030716 /nfs/dbraw/zinc/03/07/16/384030716.db2.gz XPBJRDKOASPARV-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN O=S(=O)([O-])[C@H]1CC[C@H]2CC[NH2+][C@H]2C1 ZINC000090225672 384034655 /nfs/dbraw/zinc/03/46/55/384034655.db2.gz HJZJFNRYVWVMQL-FXQIFTODSA-N 0 0 205.279 0.405 10 0 BCAERN COc1cc(C#N)cc(C(N)=O)c1[N+](=O)[O-] ZINC000575650504 384037570 /nfs/dbraw/zinc/03/75/70/384037570.db2.gz XOBYQLFIWPLCLM-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COC(=O)c1cc(O)c(=O)n2c1CCC2 ZINC000038532759 384085200 /nfs/dbraw/zinc/08/52/00/384085200.db2.gz DBQRNYRACVXZRS-UHFFFAOYSA-N 0 0 209.201 0.287 10 0 BCAERN CCOc1cc([N+](=O)[O-])cc(C#N)c1C(N)=O ZINC000575651040 384061211 /nfs/dbraw/zinc/06/12/11/384061211.db2.gz USAVODAUDCTBBT-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCO[C@]1(C(=O)N2CCC[C@@H](O)C2)CCOC1 ZINC000401838443 384099441 /nfs/dbraw/zinc/09/94/41/384099441.db2.gz FZURDGJTHDAFGV-ZYHUDNBSSA-N 0 0 243.303 0.165 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CO ZINC000039093329 384101045 /nfs/dbraw/zinc/10/10/45/384101045.db2.gz LQZNGCKFWOIZCE-BQBZGAKWSA-N 0 0 205.254 0.253 10 0 BCAERN NS(=O)(=O)c1ccc(C(=O)CF)cc1 ZINC000039055731 384101328 /nfs/dbraw/zinc/10/13/28/384101328.db2.gz MWMQIOFILFIEQX-UHFFFAOYSA-N 0 0 217.221 0.486 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CCSC)C1 ZINC000345496969 384101415 /nfs/dbraw/zinc/10/14/15/384101415.db2.gz YDXFODCKIITPGV-BDAKNGLRSA-N 0 0 233.333 0.348 10 0 BCAERN C[C@@H]1NC(=O)[C@H]1NC(=O)OC(C)(C)C ZINC000039409864 384115124 /nfs/dbraw/zinc/11/51/24/384115124.db2.gz VSTSKETWEBYEHL-WDSKDSINSA-N 0 0 200.238 0.398 10 0 in-vitro BCAERN Cc1n[nH]c2nc(N)n(-c3ccccc3)c(=O)c12 ZINC000072416089 384117454 /nfs/dbraw/zinc/11/74/54/384117454.db2.gz OXHOFWDXLZBDLF-UHFFFAOYSA-N 0 0 241.254 0.999 10 0 BCAERN Nc1cc(S(=O)(=O)NC2CC2)ccn1 ZINC000050637641 384121147 /nfs/dbraw/zinc/12/11/47/384121147.db2.gz NZTMYLGKOWTTFJ-UHFFFAOYSA-N 0 0 213.262 0.105 10 0 BCAERN CC[C@@H](C(=O)OC(C)(C)C)[C@@H]([NH3+])C(=O)[O-] ZINC000091365423 384123268 /nfs/dbraw/zinc/12/32/68/384123268.db2.gz XCCRKALFCAEKLZ-RNFRBKRXSA-N 0 0 217.265 0.766 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CC[C@@H]1C(=O)OCc1ccccc1 ZINC000071186638 384154665 /nfs/dbraw/zinc/15/46/65/384154665.db2.gz QFCJTZYFOXQOCF-ZWNOBZJWSA-N 0 0 249.266 0.922 10 0 BCAERN COC(=O)[C@@H]1CC[C@H](O)N1C(=O)OC(C)(C)C ZINC000071261320 384156345 /nfs/dbraw/zinc/15/63/45/384156345.db2.gz AQZKCSDXFUBKRP-YUMQZZPRSA-N 0 0 245.275 0.877 10 0 BCAERN CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O ZINC000005965500 384141219 /nfs/dbraw/zinc/14/12/19/384141219.db2.gz KRRWRVSPMYAJPF-UHFFFAOYSA-N 0 0 223.232 0.896 10 0 in-vitro BCAERN Cc1cnn(CCNC(=O)c2cc(C)on2)c1 ZINC000117812757 384182128 /nfs/dbraw/zinc/18/21/28/384182128.db2.gz BADZWKLNXRCLIE-UHFFFAOYSA-N 0 0 234.259 0.918 10 0 BCAERN O=C1NCCN[C@@H]1c1ccc2c(c1)OCO2 ZINC000041233734 384183769 /nfs/dbraw/zinc/18/37/69/384183769.db2.gz KOEUMUSFCOWVQI-SNVBAGLBSA-N 0 0 220.228 0.176 10 0 BCAERN CO[C@]1(CNc2ncns2)CCOC1 ZINC000156882338 384205505 /nfs/dbraw/zinc/20/55/05/384205505.db2.gz WSOFFCBGAKYHEZ-QMMMGPOBSA-N 0 0 215.278 0.756 10 0 BCAERN C[C@@H]1C[C@H]1Nc1cncc(OCCO)n1 ZINC000132342589 384186606 /nfs/dbraw/zinc/18/66/06/384186606.db2.gz JGQZPRPEEPCKQZ-HTQZYQBOSA-N 0 0 209.249 0.668 10 0 BCAERN Cc1[nH]nc2c1ncnc2NCCCO ZINC000041531739 384192437 /nfs/dbraw/zinc/19/24/37/384192437.db2.gz ZQNYLSBVPIMLBY-UHFFFAOYSA-N 0 0 207.237 0.456 10 0 BCAERN Cc1cccc([C@@H]2NC(=O)[C@H]3COCCN32)c1 ZINC000093883282 384276856 /nfs/dbraw/zinc/27/68/56/384276856.db2.gz PYLXFUSSMXWWND-VXGBXAGGSA-N 0 0 232.283 0.824 10 0 BCAERN O=C1N[C@@H](c2ccsc2)N2CCOC[C@@H]12 ZINC000093885150 384277251 /nfs/dbraw/zinc/27/72/51/384277251.db2.gz XHOCUECQBPSJCY-DTWKUNHWSA-N 0 0 224.285 0.577 10 0 BCAERN Cc1cc(C(=O)N2CC(n3cccn3)C2)no1 ZINC000363486761 384261288 /nfs/dbraw/zinc/26/12/88/384261288.db2.gz FIBVIZWOQHKBLS-UHFFFAOYSA-N 0 0 232.243 0.877 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@@H]1CCC(=O)N[C@@H]1C ZINC000282421251 384272994 /nfs/dbraw/zinc/27/29/94/384272994.db2.gz QUKRBCBRNZVHAI-PSASIEDQSA-N 0 0 222.292 0.475 10 0 BCAERN O=C1N[C@@H](c2cccc(O)c2)N2CCOC[C@H]12 ZINC000093883310 384275569 /nfs/dbraw/zinc/27/55/69/384275569.db2.gz QVLOOBJXYRRHCF-GHMZBOCLSA-N 0 0 234.255 0.221 10 0 BCAERN CCO[C@]1(C(=O)N2C[C@@H](C)[C@H](O)C2)CCOC1 ZINC000401944895 384316750 /nfs/dbraw/zinc/31/67/50/384316750.db2.gz VKUCGIXJCOQSKU-CKYFFXLPSA-N 0 0 243.303 0.021 10 0 BCAERN CCO[C@]1(C(=O)N2C[C@@H](C)[C@@H](O)C2)CCOC1 ZINC000401944898 384317107 /nfs/dbraw/zinc/31/71/07/384317107.db2.gz VKUCGIXJCOQSKU-JFGNBEQYSA-N 0 0 243.303 0.021 10 0 BCAERN CCO[C@]1(C(=O)N2C[C@H](C)[C@H](O)C2)CCOC1 ZINC000401944896 384318078 /nfs/dbraw/zinc/31/80/78/384318078.db2.gz VKUCGIXJCOQSKU-HOSYDEDBSA-N 0 0 243.303 0.021 10 0 BCAERN CN[C@H](CC[C@@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000012506621 384322970 /nfs/dbraw/zinc/32/29/70/384322970.db2.gz VFVDDEWOIORIBQ-RFZPGFLSSA-N 0 0 214.187 0.329 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCO[C@H]1C)C1CC1 ZINC000300010903 384278854 /nfs/dbraw/zinc/27/88/54/384278854.db2.gz UMSNKZKXWWILAB-FXBDTBDDSA-N 0 0 213.277 0.705 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[NH2+]CCO1 ZINC000075772291 384336369 /nfs/dbraw/zinc/33/63/69/384336369.db2.gz CSBAYRDPGXSOBY-IUCAKERBSA-N 0 0 230.308 0.888 10 0 BCAERN Cc1cc(CC(=O)N2[C@H](C)COC[C@H]2C)[nH]n1 ZINC000120283493 384345006 /nfs/dbraw/zinc/34/50/06/384345006.db2.gz HBPFGVNPJYJRSX-NXEZZACHSA-N 0 0 237.303 0.896 10 0 BCAERN CN(C)S(=O)(=O)c1nc2ccccc2[n-]1 ZINC000095074268 384349793 /nfs/dbraw/zinc/34/97/93/384349793.db2.gz GVARAPXTYKXZCY-UHFFFAOYSA-N 0 0 225.273 0.813 10 0 BCAERN CNS(=O)(=O)C1[C@H](C)COC[C@H]1C ZINC000095076016 384350088 /nfs/dbraw/zinc/35/00/88/384350088.db2.gz KKPXXFNTAHSALS-RNFRBKRXSA-N 0 0 207.295 0.207 10 0 BCAERN CN(C)S(=O)(=O)c1ncccc1Cl ZINC000095074264 384351380 /nfs/dbraw/zinc/35/13/80/384351380.db2.gz VHMVHCJDJWGQBY-UHFFFAOYSA-N 0 0 220.681 0.985 10 0 BCAERN Nc1ccc2nc(N3CC[C@H](O)C3)cnc2c1 ZINC000095077266 384352587 /nfs/dbraw/zinc/35/25/87/384352587.db2.gz BYVXEUWBRHXRAK-VIFPVBQESA-N 0 0 230.271 0.783 10 0 BCAERN O=C(CN1CC[C@@H](O)C1)c1nccs1 ZINC000095077712 384353678 /nfs/dbraw/zinc/35/36/78/384353678.db2.gz KLEICWLJBXASEX-SSDOTTSWSA-N 0 0 212.274 0.392 10 0 BCAERN OC[C@H]1CCCN(c2ncccc2O)C1 ZINC000095078537 384355479 /nfs/dbraw/zinc/35/54/79/384355479.db2.gz IQBONRKJSKQKQI-VIFPVBQESA-N 0 0 208.261 0.996 10 0 BCAERN O=C(CN1CCC[C@@H](CO)C1)c1cnccn1 ZINC000095078582 384356242 /nfs/dbraw/zinc/35/62/42/384356242.db2.gz IWYUHKRAAZJNSM-SNVBAGLBSA-N 0 0 235.287 0.364 10 0 BCAERN O=C([O-])[C@H]1CN(c2nc3ccccc3o2)CC[NH2+]1 ZINC000095078167 384356656 /nfs/dbraw/zinc/35/66/56/384356656.db2.gz VLZHDYXPMMUXNN-SECBINFHSA-N 0 0 247.254 0.691 10 0 BCAERN Cc1cc(C)cc(OCC(=O)NC(N)=O)c1 ZINC000095080828 384358052 /nfs/dbraw/zinc/35/80/52/384358052.db2.gz VIZNFTCNEZSZKP-UHFFFAOYSA-N 0 0 222.244 0.877 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CCC2(CC(C(=O)[O-])C2)C1 ZINC000095088857 384360676 /nfs/dbraw/zinc/36/06/76/384360676.db2.gz SMXHSZSNMAJOMS-OBEAGUGNSA-N 0 0 226.276 0.047 10 0 BCAERN O=c1c2cccnc2ccn1C[C@H]1COCCO1 ZINC000095370687 384370516 /nfs/dbraw/zinc/37/05/16/384370516.db2.gz HGRVJJVQQVCQBU-JTQLQIEISA-N 0 0 246.266 0.812 10 0 BCAERN O=C([O-])C[C@H]1C[C@](O)(C(F)(F)F)C[NH2+]1 ZINC000012506648 384323381 /nfs/dbraw/zinc/32/33/81/384323381.db2.gz YQBFZPFORBBTIA-UJURSFKZSA-N 0 0 213.155 0.116 10 0 BCAERN Cn1cc(-c2nc([C@@H]3COCCN3)no2)cn1 ZINC000095829224 384400659 /nfs/dbraw/zinc/40/06/59/384400659.db2.gz DKBAKNZFSBJHFO-QMMMGPOBSA-N 0 0 235.247 0.131 10 0 BCAERN CO[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000077302748 384401301 /nfs/dbraw/zinc/40/13/01/384401301.db2.gz UONDNTMXANWPHZ-ZEBDFXRSSA-N 0 0 218.249 0.259 10 0 in-vitro BCAERN O[C@@H]1CCC[C@@H]1CNCc1csnn1 ZINC000084225258 384380218 /nfs/dbraw/zinc/38/02/18/384380218.db2.gz MEHADVMDQHTMKZ-VXNVDRBHSA-N 0 0 213.306 0.789 10 0 BCAERN C[C@@H](NC(=O)c1cn[nH]c1)[C@H]1CCCO1 ZINC000036163540 384425427 /nfs/dbraw/zinc/42/54/27/384425427.db2.gz KTHYTOHYBQRLQY-VXNVDRBHSA-N 0 0 209.249 0.707 10 0 BCAERN C[C@@]1(O)CCN(C(=O)c2cnn3ccncc23)C1 ZINC000235416494 384391149 /nfs/dbraw/zinc/39/11/49/384391149.db2.gz FSLGMAARUFGODN-GFCCVEGCSA-N 0 0 246.270 0.326 10 0 BCAERN N[C@H]1CS[C@H](CCCCC(=O)[O-])[C@H]1[NH3+] ZINC000096328213 384453460 /nfs/dbraw/zinc/45/34/60/384453460.db2.gz JKNCSZDPWAVQAI-OOZYFLPDSA-N 0 0 218.322 0.401 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@H](O)COC(C)(C)C ZINC000175583792 384458044 /nfs/dbraw/zinc/45/80/44/384458044.db2.gz DGZZKRBFNGYAII-VIFPVBQESA-N 0 0 242.323 0.413 10 0 BCAERN O=C(NCC(C1CC1)C1CC1)[C@@H]1CNC(=O)C1 ZINC000097711926 384429280 /nfs/dbraw/zinc/42/92/80/384429280.db2.gz COVDIMLOAZWJFI-JTQLQIEISA-N 0 0 236.315 0.675 10 0 BCAERN COC(=O)[C@H]1Oc2ccc(C(C)=O)cc2NC1=O ZINC000015442695 384432323 /nfs/dbraw/zinc/43/23/23/384432323.db2.gz BWTPWUGVGBRTKZ-JTQLQIEISA-N 0 0 249.222 0.762 10 0 BCAERN C[C@@H](CO)Nc1nc(Cl)nc(Cl)n1 ZINC000061518283 384474759 /nfs/dbraw/zinc/47/47/59/384474759.db2.gz QARJTNFAGFLLHU-VKHMYHEASA-N 0 0 223.063 0.971 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@@H](O)COC(C)(C)C ZINC000175583772 384458702 /nfs/dbraw/zinc/45/87/02/384458702.db2.gz DGZZKRBFNGYAII-SECBINFHSA-N 0 0 242.323 0.413 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2C[NH2+]CCOC2)[C@H]1C ZINC000643671031 384497372 /nfs/dbraw/zinc/49/73/72/384497372.db2.gz IJWRZCKIQOKBAZ-WOPDTQHZSA-N 0 0 240.347 0.869 10 0 BCAERN CCO[C@@]1(C(=O)N2CCC(=O)CC2)CCOC1 ZINC000402124419 384497726 /nfs/dbraw/zinc/49/77/26/384497726.db2.gz FSIJGGDLLHLFPF-LBPRGKRZSA-N 0 0 241.287 0.374 10 0 BCAERN CO[C@@]1(C(=O)N2CCCCC2)CCOC1 ZINC000335787965 384498545 /nfs/dbraw/zinc/49/85/45/384498545.db2.gz NHPWYFUWLIKFOY-NSHDSACASA-N 0 0 213.277 0.804 10 0 BCAERN COC(=O)c1cccc2[nH]c(C(N)=O)nc21 ZINC000079797407 384515836 /nfs/dbraw/zinc/51/58/36/384515836.db2.gz LPKYRGGJEOEJPE-UHFFFAOYSA-N 0 0 219.200 0.448 10 0 BCAERN CCc1nnc(CN2CCC[C@H](OC)C2)n1C ZINC000170817815 384520067 /nfs/dbraw/zinc/52/00/67/384520067.db2.gz WCWYUCSWOUZCBS-JTQLQIEISA-N 0 0 238.335 0.988 10 0 BCAERN O=Cc1cnn([C@H]2CCS(=O)(=O)C2)c1 ZINC000019424619 384522384 /nfs/dbraw/zinc/52/23/84/384522384.db2.gz CYERWMRKRWRBNU-QMMMGPOBSA-N 0 0 214.246 0.055 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000171053714 384546041 /nfs/dbraw/zinc/54/60/41/384546041.db2.gz LMMZXDOQBQWJIW-APPZFPTMSA-N 0 0 206.245 0.524 10 0 BCAERN C[C@H](CNC(=O)C1CC=CC1)N1CCOCC1 ZINC000151103451 384539709 /nfs/dbraw/zinc/53/97/09/384539709.db2.gz YICHXSHQYNATNV-LLVKDONJSA-N 0 0 238.331 0.790 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)CC(C)(C)O)CCOC1 ZINC000402204326 384570804 /nfs/dbraw/zinc/57/08/04/384570804.db2.gz HLDBBPZKLMLLGF-BXKDBHETSA-N 0 0 245.319 0.458 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C1CC1)C1CCCC1 ZINC000107593356 384582600 /nfs/dbraw/zinc/58/26/00/384582600.db2.gz PEENXDSVKPUISR-MRVPVSSYSA-N 0 0 239.319 0.977 10 0 BCAERN C[C@@H](O)CNC(=O)N(C)CC(F)(F)F ZINC000337054539 384604339 /nfs/dbraw/zinc/60/43/39/384604339.db2.gz ANMYFVGACABNKE-RXMQYKEDSA-N 0 0 214.187 0.571 10 0 BCAERN COC[C@H](C)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000103363899 384607698 /nfs/dbraw/zinc/60/76/98/384607698.db2.gz JFOGUBBNJAMKAB-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000103373553 384610905 /nfs/dbraw/zinc/61/09/05/384610905.db2.gz VLJPZRUHZHQABP-LPEHRKFASA-N 0 0 215.293 0.905 10 0 BCAERN Cc1nc(SCC(=O)N[C@H]2C[C@@H]2C)n[nH]1 ZINC000081338542 384613389 /nfs/dbraw/zinc/61/33/89/384613389.db2.gz ACHSSNCYHMSQCO-FSPLSTOPSA-N 0 0 226.305 0.730 10 0 BCAERN CC[C@@H](NC(=O)CCC(C)(F)F)C(N)=O ZINC000643865878 384618899 /nfs/dbraw/zinc/61/88/99/384618899.db2.gz WZQGFPBOILRBAS-ZCFIWIBFSA-N 0 0 222.235 0.802 10 0 BCAERN Cc1csc(C(=O)N2CCO[C@@H](CO)C2)c1 ZINC000293814014 384621125 /nfs/dbraw/zinc/62/11/25/384621125.db2.gz YVEYDJCNKCOKEW-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000103426259 384622160 /nfs/dbraw/zinc/62/21/60/384622160.db2.gz SATVIVWENPBZMW-LPEHRKFASA-N 0 0 215.293 0.905 10 0 BCAERN Cn1nc(C(=O)c2ccccc2)oc1=O ZINC000139674474 384624925 /nfs/dbraw/zinc/62/49/25/384624925.db2.gz MZHCSWZDQOXVNK-UHFFFAOYSA-N 0 0 204.185 0.604 10 0 BCAERN COC[C@H](C)C(=O)N1CCOC(C)(C)C1 ZINC000103430294 384625505 /nfs/dbraw/zinc/62/55/05/384625505.db2.gz PLSVMDRSJANBFO-VIFPVBQESA-N 0 0 215.293 0.906 10 0 BCAERN CC[C@H](O)CCCNC(=O)[C@]1(OC)CCOC1 ZINC000356313915 384627046 /nfs/dbraw/zinc/62/70/46/384627046.db2.gz YTRUHPFULZQRQL-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@@H]1CCCO1 ZINC000103521540 384630186 /nfs/dbraw/zinc/63/01/86/384630186.db2.gz QUTAMIIKVQPDDT-ZJUUUORDSA-N 0 0 215.293 0.906 10 0 BCAERN O=C(CN1CCC[C@H]1CO)c1ccco1 ZINC000050150280 384597914 /nfs/dbraw/zinc/59/79/14/384597914.db2.gz KJMZHNYSKUUUAS-VIFPVBQESA-N 0 0 209.245 0.919 10 0 BCAERN COC(=O)c1cc(OC)cc(O)c1C(=O)OC ZINC000098177690 384598865 /nfs/dbraw/zinc/59/88/65/384598865.db2.gz TZQWWRIBBGPAPX-UHFFFAOYSA-N 0 0 240.211 0.974 10 0 BCAERN COC(=O)c1ccc(C)c(C(=O)OC)n1 ZINC000098177546 384599777 /nfs/dbraw/zinc/59/97/77/384599777.db2.gz ZLUSYIZTPWWHHN-UHFFFAOYSA-N 0 0 209.201 0.963 10 0 BCAERN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCO ZINC000137273117 384668296 /nfs/dbraw/zinc/66/82/96/384668296.db2.gz KRJKAIPEDXPNSU-NSHDSACASA-N 0 0 248.282 0.573 10 0 BCAERN CCCc1nsc(SC[C@@H](O)CO)n1 ZINC000086659861 384671222 /nfs/dbraw/zinc/67/12/22/384671222.db2.gz HZTPIBCPQVPADW-LURJTMIESA-N 0 0 234.346 0.936 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCCC[C@@H]2O)CCOC1 ZINC000356396582 384638956 /nfs/dbraw/zinc/63/89/56/384638956.db2.gz OZKDYRUHSSQQRO-JFGNBEQYSA-N 0 0 243.303 0.212 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@](C)(O)C2)CCOC1 ZINC000356435940 384643405 /nfs/dbraw/zinc/64/34/05/384643405.db2.gz QBDSPXUERHVTRW-RYUDHWBXSA-N 0 0 243.303 0.165 10 0 BCAERN CC(C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000082275786 384656401 /nfs/dbraw/zinc/65/64/01/384656401.db2.gz HPYVTHCGAWMPGV-MRVPVSSYSA-N 0 0 208.265 0.365 10 0 BCAERN CC(C)(C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000082277415 384659161 /nfs/dbraw/zinc/65/91/61/384659161.db2.gz RFWHEZTWAHUVCP-QMMMGPOBSA-N 0 0 222.292 0.755 10 0 BCAERN CC(C)(O)C(=O)N[C@@H]1CCCCC[C@H]1O ZINC000232568033 259656227 /nfs/dbraw/zinc/65/62/27/259656227.db2.gz PHEIFGRRTKRENM-RKDXNWHRSA-N 0 0 215.293 0.567 10 0 BCAERN CC(=O)N1C[C@@H]([NH3+])[C@@H](c2ccccc2)C1 ZINC000082928443 384726187 /nfs/dbraw/zinc/72/61/87/384726187.db2.gz JVRHFFSHBQGXFS-VXGBXAGGSA-N 0 0 204.273 0.960 10 0 BCAERN CC(F)(F)CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000357801355 384686640 /nfs/dbraw/zinc/68/66/40/384686640.db2.gz MNVVOALVKQOGAP-LURJTMIESA-N 0 0 220.219 0.284 10 0 BCAERN CN(C(=O)C(F)(F)F)[C@H]1CCN(C)C1 ZINC000258894513 384687623 /nfs/dbraw/zinc/68/76/23/384687623.db2.gz ZGLBJGIMUACAAN-LURJTMIESA-N 0 0 210.199 0.711 10 0 BCAERN CC[C@@H](NC(=O)[C@@](C)(CC)OC)C(N)=O ZINC000357846258 384691986 /nfs/dbraw/zinc/69/19/86/384691986.db2.gz DWGDUIBBFJEWRB-GMSGAONNSA-N 0 0 216.281 0.182 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@@H]2CCOC2=O)cn1 ZINC000173656155 384706268 /nfs/dbraw/zinc/70/62/68/384706268.db2.gz OJVFDJAZEDEMCJ-GHMZBOCLSA-N 0 0 235.287 0.873 10 0 BCAERN CCCCNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104778412 384709200 /nfs/dbraw/zinc/70/92/00/384709200.db2.gz OIGWXCOKBFYSII-SNVBAGLBSA-N 0 0 229.324 0.416 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CC(F)(F)F ZINC000335924370 384710243 /nfs/dbraw/zinc/71/02/43/384710243.db2.gz JICXESFACSBOCG-WDSKDSINSA-N 0 0 238.209 0.722 10 0 BCAERN CC(=O)NCCN[C@@H](C)C(=O)OC(C)(C)C ZINC000082777033 384715882 /nfs/dbraw/zinc/71/58/82/384715882.db2.gz DBMBXKHUNHVRRC-QMMMGPOBSA-N 0 0 230.308 0.442 10 0 BCAERN O=C([O-])CN1CCCC[C@@H]([NH+]2CCCC2)C1=O ZINC000643871751 384720094 /nfs/dbraw/zinc/72/00/94/384720094.db2.gz HMUUTYLTZYXIRT-SNVBAGLBSA-N 0 0 240.303 0.548 10 0 BCAERN CCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643880288 384721264 /nfs/dbraw/zinc/72/12/64/384721264.db2.gz LOATUGRSOYAIJQ-JTQLQIEISA-N 0 0 201.266 0.962 10 0 BCAERN CC[C@@H](C)N(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000105281513 384778945 /nfs/dbraw/zinc/77/89/45/384778945.db2.gz AZUBYMREIDLBHC-GHMZBOCLSA-N 0 0 243.351 0.757 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000648156484 384748878 /nfs/dbraw/zinc/74/88/78/384748878.db2.gz JSMFODAXDIEZGQ-ZNSHCXBVSA-N 0 0 227.304 0.831 10 0 BCAERN COC[C@@H](C)C(=O)N(C)Cc1cnn(C)c1 ZINC000103430079 384770570 /nfs/dbraw/zinc/77/05/70/384770570.db2.gz MRNCIYJCTSXVEW-SECBINFHSA-N 0 0 225.292 0.661 10 0 BCAERN CC(C)OCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000335098086 384816231 /nfs/dbraw/zinc/81/62/31/384816231.db2.gz PLSQMPCVLMFNQW-UWVGGRQHSA-N 0 0 215.293 0.641 10 0 BCAERN COC[C@@H](O)CN(C)c1cccc(C)n1 ZINC000042516600 384818807 /nfs/dbraw/zinc/81/88/07/384818807.db2.gz STDWXOFYMNNUMK-JTQLQIEISA-N 0 0 210.277 0.834 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cccn2C)C1 ZINC000310098864 384832880 /nfs/dbraw/zinc/83/28/80/384832880.db2.gz ASUCKLOCXPORJI-UWVGGRQHSA-N 0 0 238.287 0.247 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C(F)=C(C)C)C1 ZINC000583619553 384832998 /nfs/dbraw/zinc/83/29/98/384832998.db2.gz PRLLBONYFCISCE-DTWKUNHWSA-N 0 0 231.267 0.858 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643684795 384788298 /nfs/dbraw/zinc/78/82/98/384788298.db2.gz VNKVPWVYTBTKLV-OUAUKWLOSA-N 0 0 226.320 0.527 10 0 BCAERN CON(C)C(=O)c1ccc2nonc2c1 ZINC000146535348 384797896 /nfs/dbraw/zinc/79/78/96/384797896.db2.gz OKGLKHSQLFEZIJ-UHFFFAOYSA-N 0 0 207.189 0.856 10 0 BCAERN Cc1nc(N2CCO[C@H](CO)C2)sc1C ZINC000087475227 384801191 /nfs/dbraw/zinc/80/11/91/384801191.db2.gz HGTCHLBFMYKMOP-VIFPVBQESA-N 0 0 228.317 0.957 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](CC)CCO)CCOC1 ZINC000401537409 384808028 /nfs/dbraw/zinc/80/80/28/384808028.db2.gz FVLBBMCKHVZBEC-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN CSC[C@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000300761471 384882287 /nfs/dbraw/zinc/88/22/87/384882287.db2.gz KRXSKAONNSLUQX-DTWKUNHWSA-N 0 0 233.333 0.205 10 0 BCAERN CCO[C@]1(C(=O)N(C)CC(C)(C)O)CCOC1 ZINC000401545244 384846890 /nfs/dbraw/zinc/84/68/90/384846890.db2.gz KYNIHPOPJJOSEH-GFCCVEGCSA-N 0 0 245.319 0.411 10 0 BCAERN Cn1cccc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084223816 384849146 /nfs/dbraw/zinc/84/91/46/384849146.db2.gz LORRNXSWCCZQTO-MWLCHTKSSA-N 0 0 222.288 0.916 10 0 BCAERN CC[C@]1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336049478 384857270 /nfs/dbraw/zinc/85/72/70/384857270.db2.gz YYHSUPUARVZARU-JOYOIKCWSA-N 0 0 224.304 0.771 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)[C@@H](C)CO)CCOC1 ZINC000401550934 384859200 /nfs/dbraw/zinc/85/92/00/384859200.db2.gz PHHVOCCZZXXIGC-JBLDHEPKSA-N 0 0 245.319 0.315 10 0 BCAERN CCN(C)C(=O)N1CCn2ccnc2C1 ZINC000127341661 384860194 /nfs/dbraw/zinc/86/01/94/384860194.db2.gz LDBTWYMNRFFWLX-UHFFFAOYSA-N 0 0 208.265 0.770 10 0 BCAERN CCC[C@H](O)CNC(=O)[C@@]1(OCC)CCOC1 ZINC000401557590 384862545 /nfs/dbraw/zinc/86/25/45/384862545.db2.gz UUAAJIABSLBOCX-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN CCC[C@@H](O)CNC(=O)[C@@]1(OCC)CCOC1 ZINC000401557596 384862650 /nfs/dbraw/zinc/86/26/50/384862650.db2.gz UUAAJIABSLBOCX-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN CNS(=O)(=O)c1ccc(N[C@@H]2C[C@@H]2C)nc1 ZINC000301267619 384867895 /nfs/dbraw/zinc/86/78/95/384867895.db2.gz QARZNRBBKVLAIE-IONNQARKSA-N 0 0 241.316 0.810 10 0 BCAERN CC(C)(C(=O)[O-])[N@@H+]1CCC[C@@H](CO)C1 ZINC000107143895 384951762 /nfs/dbraw/zinc/95/17/62/384951762.db2.gz GOCXIDXZJNYHPH-MRVPVSSYSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)c1ccccc1 ZINC000107150767 384952312 /nfs/dbraw/zinc/95/23/12/384952312.db2.gz MSHZIRXASNIKOH-ONGXEEELSA-N 0 0 232.283 1.000 10 0 BCAERN C[C@@H](NC(=O)c1c[nH]c(=S)[nH]1)[C@H]1CCCO1 ZINC000186886697 384891548 /nfs/dbraw/zinc/89/15/48/384891548.db2.gz URPZTTMZOZHWHD-HTRCEHHLSA-N 0 0 241.316 0.996 10 0 BCAERN C[C@@H](C(=O)N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000175329952 384893573 /nfs/dbraw/zinc/89/35/73/384893573.db2.gz ZUGAMQZQGZXVON-SCZZXKLOSA-N 0 0 234.303 0.755 10 0 BCAERN CCCN(CCO)C(=O)[C@]1(OCC)CCOC1 ZINC000401562846 384895966 /nfs/dbraw/zinc/89/59/66/384895966.db2.gz YHUCDMIWLCMRPZ-LBPRGKRZSA-N 0 0 245.319 0.413 10 0 BCAERN CCCc1nnc(NC[C@@H](O)COC)s1 ZINC000301690093 384908813 /nfs/dbraw/zinc/90/88/13/384908813.db2.gz XDHPZCJESFWGNL-SSDOTTSWSA-N 0 0 231.321 0.910 10 0 BCAERN CC(C)c1nc2c(n1C)CCN(CC(N)=O)C2 ZINC000106371501 384913732 /nfs/dbraw/zinc/91/37/32/384913732.db2.gz YMDONWBZODOOMB-UHFFFAOYSA-N 0 0 236.319 0.387 10 0 BCAERN CCCCCC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000310227205 384914811 /nfs/dbraw/zinc/91/48/11/384914811.db2.gz YKHGQTATSXDBPI-GFCCVEGCSA-N 0 0 242.319 0.406 10 0 BCAERN C[C@@H](NC(=O)c1cnn(C)c1)[C@@H]1CCCO1 ZINC000027872357 384917033 /nfs/dbraw/zinc/91/70/33/384917033.db2.gz PBCZSHZVGXMWQA-SCZZXKLOSA-N 0 0 223.276 0.717 10 0 BCAERN COC(=O)c1ccc2c(n1)NC(=O)CS2 ZINC000085221811 384928411 /nfs/dbraw/zinc/92/84/11/384928411.db2.gz UIAHQILQYROVCF-UHFFFAOYSA-N 0 0 224.241 0.912 10 0 BCAERN CC[C@@H](C)[C@H](Nc1ncc(F)cn1)C(N)=O ZINC000301880778 384938269 /nfs/dbraw/zinc/93/82/69/384938269.db2.gz ZTDPNBFONGWQRQ-SVRRBLITSA-N 0 0 226.255 0.928 10 0 BCAERN CCCNC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000336187891 384946016 /nfs/dbraw/zinc/94/60/16/384946016.db2.gz SGGVPMFVDAWTCS-YUMQZZPRSA-N 0 0 213.281 0.363 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCCn2ncnc21 ZINC000175716879 384947389 /nfs/dbraw/zinc/94/73/89/384947389.db2.gz VJUGMNGTWQALMF-VIFPVBQESA-N 0 0 246.274 0.575 10 0 BCAERN CN1CCN[C@@H](S(=O)(=O)c2ccccc2)C1 ZINC000259282597 385010456 /nfs/dbraw/zinc/01/04/56/385010456.db2.gz RWWOZVPCANIMFH-NSHDSACASA-N 0 0 240.328 0.321 10 0 BCAERN Cc1cc(N[C@@H](C)C(=O)N(C)C)nnc1C ZINC000302726783 385017424 /nfs/dbraw/zinc/01/74/24/385017424.db2.gz PMXNUEYZXAJGNY-VIFPVBQESA-N 0 0 222.292 0.982 10 0 BCAERN O=C(Nc1ccccc1O)[C@@H]1C[NH2+]CCOC1 ZINC000643767994 385049502 /nfs/dbraw/zinc/04/95/02/385049502.db2.gz LGWLUJBSZXPPHI-SECBINFHSA-N 0 0 236.271 0.567 10 0 BCAERN Cn1cncc1[C@@H]1NC(=O)[C@@H]2CCCCN12 ZINC000159063106 385082552 /nfs/dbraw/zinc/08/25/52/385082552.db2.gz ACFLLIPWADQYHT-WCBMZHEXSA-N 0 0 220.276 0.403 10 0 BCAERN NS(=O)(=O)CCc1ccc(F)cc1F ZINC000156953682 385027321 /nfs/dbraw/zinc/02/73/21/385027321.db2.gz FATBOGOEZZTBIV-UHFFFAOYSA-N 0 0 221.228 0.796 10 0 BCAERN O=C([O-])C1CC[NH+](C2CCS(=O)CC2)CC1 ZINC000058825679 385029485 /nfs/dbraw/zinc/02/94/85/385029485.db2.gz ZCVQAKSCBHEVFT-UHFFFAOYSA-N 0 0 245.344 0.694 10 0 BCAERN C[C@@]1(C(=O)N2CC(O)C2)CCCS1 ZINC000156288833 385030543 /nfs/dbraw/zinc/03/05/43/385030543.db2.gz DMNLNRTXHLBZJW-VIFPVBQESA-N 0 0 201.291 0.475 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC2(CCC2)CC1 ZINC000308728699 385039609 /nfs/dbraw/zinc/03/96/09/385039609.db2.gz PCYBGTSDOIITSK-JTQLQIEISA-N 0 0 236.315 0.915 10 0 BCAERN COc1cnn(C)c1[C@H](N)C(F)(F)F ZINC000157270389 385123291 /nfs/dbraw/zinc/12/32/91/385123291.db2.gz FJQNRPHJLJRBAR-LURJTMIESA-N 0 0 209.171 0.991 10 0 BCAERN CN1CC[NH2+]C[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000259296103 385086720 /nfs/dbraw/zinc/08/67/20/385086720.db2.gz CGPKNIAAXBUAIF-NSHDSACASA-N 0 0 220.272 0.961 10 0 BCAERN CCO[C@]1(C(=O)NCC2(O)CCC2)CCOC1 ZINC000401633785 385087086 /nfs/dbraw/zinc/08/70/86/385087086.db2.gz CRYULFYTYPXWAL-GFCCVEGCSA-N 0 0 243.303 0.213 10 0 BCAERN CN1C(=O)C(CC(N)=O)=C2CCCC[C@@H]21 ZINC000257175315 385107062 /nfs/dbraw/zinc/10/70/62/385107062.db2.gz ARAJJCIOUXINAZ-VIFPVBQESA-N 0 0 208.261 0.573 10 0 BCAERN C[C@H](N[C@H](CO)c1ccccc1)c1nnnn1C ZINC000189823903 385186608 /nfs/dbraw/zinc/18/66/08/385186608.db2.gz JYDBZNIEYWJZNP-GXSJLCMTSA-N 0 0 247.302 0.594 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2ncnn2C)O1 ZINC000157494567 385196750 /nfs/dbraw/zinc/19/67/50/385196750.db2.gz KUMCKMGWEARIAT-NKWVEPMBSA-N 0 0 210.237 0.321 10 0 BCAERN Nc1cncc(S(=O)(=O)NC2CC2)c1 ZINC000062430977 385152641 /nfs/dbraw/zinc/15/26/41/385152641.db2.gz HGEGPMLXVZLLTF-UHFFFAOYSA-N 0 0 213.262 0.105 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(C)ccn1 ZINC000043561853 385168531 /nfs/dbraw/zinc/16/85/31/385168531.db2.gz DHXZHUKKJNWKOU-JTQLQIEISA-N 0 0 210.277 0.834 10 0 BCAERN CCO[C@]1(C(=O)NCCCCO)CCOC1 ZINC000401665670 385178095 /nfs/dbraw/zinc/17/80/95/385178095.db2.gz XCLBMZCGEKHAGH-LLVKDONJSA-N 0 0 231.292 0.071 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2ncccn2)C1 ZINC000308840667 385213215 /nfs/dbraw/zinc/21/32/15/385213215.db2.gz NGGZGNHSFDHYKL-BDAKNGLRSA-N 0 0 209.249 0.063 10 0 BCAERN CCO[C@]1(C(=O)NC(C)C)CCOC1 ZINC000401689186 385215049 /nfs/dbraw/zinc/21/50/49/385215049.db2.gz OZNSNZDHLJDYOS-SNVBAGLBSA-N 0 0 201.266 0.707 10 0 BCAERN CCO[C@]1(C(=O)NCc2c[nH]cn2)CCOC1 ZINC000401681267 385215957 /nfs/dbraw/zinc/21/59/57/385215957.db2.gz DPCOIQWDZWPVBF-LLVKDONJSA-N 0 0 239.275 0.222 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2ncccc2F)C1 ZINC000343356500 385217302 /nfs/dbraw/zinc/21/73/02/385217302.db2.gz BQCUAPYVNSCTCX-BDAKNGLRSA-N 0 0 226.251 0.807 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2ncccc2F)C1 ZINC000343356504 385217306 /nfs/dbraw/zinc/21/73/06/385217306.db2.gz BQCUAPYVNSCTCX-RKDXNWHRSA-N 0 0 226.251 0.807 10 0 BCAERN CCS(=O)(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000306863042 385217679 /nfs/dbraw/zinc/21/76/79/385217679.db2.gz ICQSXLDRJVNSCC-HTQZYQBOSA-N 0 0 207.295 0.039 10 0 BCAERN CN(Cc1ccccn1)C(=O)[C@H]1CNC(=O)C1 ZINC000110360970 385230706 /nfs/dbraw/zinc/23/07/06/385230706.db2.gz HQMVISYZMKWCOG-SECBINFHSA-N 0 0 233.271 0.176 10 0 BCAERN O=C(Nc1ccc2c[nH]nc2c1)[C@H]1CNC(=O)C1 ZINC000110367369 385231149 /nfs/dbraw/zinc/23/11/49/385231149.db2.gz KEEMSSZXTXDTBV-MRVPVSSYSA-N 0 0 244.254 0.638 10 0 BCAERN CNC(=O)[C@H](NC(=O)N[C@@H](C)C1CC1)C(C)C ZINC000178396143 385243687 /nfs/dbraw/zinc/24/36/87/385243687.db2.gz XHCFWICLHCDIJN-WCBMZHEXSA-N 0 0 241.335 0.855 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC(C)C)C1 ZINC000308825472 385204702 /nfs/dbraw/zinc/20/47/02/385204702.db2.gz HVMGHJKWCNIDKF-ZJUUUORDSA-N 0 0 215.293 0.641 10 0 BCAERN OC[C@H]1CN(Cc2nc3ccccc3o2)C[C@@H]1O ZINC000316548933 385302640 /nfs/dbraw/zinc/30/26/40/385302640.db2.gz RLYUUWARYQNUCV-KOLCDFICSA-N 0 0 248.282 0.613 10 0 BCAERN Cc1ccc(NC(=O)[C@H]2COCCN2)cn1 ZINC000164831725 385312665 /nfs/dbraw/zinc/31/26/65/385312665.db2.gz TZLGDTFZEMVBPU-SNVBAGLBSA-N 0 0 221.260 0.317 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC[C@H](O)C2)O1 ZINC000087917296 385261314 /nfs/dbraw/zinc/26/13/14/385261314.db2.gz PPCJWTQAORIUIL-LPEHRKFASA-N 0 0 213.277 0.537 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCn3ncnc32)no1 ZINC000177585610 385263259 /nfs/dbraw/zinc/26/32/59/385263259.db2.gz XCKORDYVCHSKQC-QMMMGPOBSA-N 0 0 247.258 0.839 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H]2C[C@H]2C)CCOC1 ZINC000401701616 385271261 /nfs/dbraw/zinc/27/12/61/385271261.db2.gz ZYPAIDJVOFUKEW-FXPVBKGRSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000177681411 385271952 /nfs/dbraw/zinc/27/19/52/385271952.db2.gz SXEMKQFTKYJECH-VXNVDRBHSA-N 0 0 238.291 0.573 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H]1CC(=O)OC ZINC000178761329 385322898 /nfs/dbraw/zinc/32/28/98/385322898.db2.gz ATNZAUGJHNPJHB-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN Cc1ccc(CN2CCOC[C@@H]2C(N)=O)cc1C ZINC000191021060 385277153 /nfs/dbraw/zinc/27/71/53/385277153.db2.gz VOOVQZDGMKMGCR-CYBMUJFWSA-N 0 0 248.326 0.990 10 0 BCAERN Nc1ccc(C(=O)N2CCOCC2)cc1F ZINC000054405097 385330486 /nfs/dbraw/zinc/33/04/86/385330486.db2.gz SJQXFKQZZNCDJF-UHFFFAOYSA-N 0 0 224.235 0.880 10 0 BCAERN O=C(c1cccc(F)c1)N1CCO[C@@H](CO)C1 ZINC000168349508 385363874 /nfs/dbraw/zinc/36/38/74/385363874.db2.gz RATPHWSYJGLCAD-LLVKDONJSA-N 0 0 239.246 0.659 10 0 BCAERN Cc1ccc(CC(=O)N2CCO[C@H](CO)C2)cc1 ZINC000168386037 385366049 /nfs/dbraw/zinc/36/60/49/385366049.db2.gz CREOJKIBNCLLTF-ZDUSSCGKSA-N 0 0 249.310 0.757 10 0 BCAERN OCC1N=NC(=S)N1C[C@@H]1CCCS1 ZINC000155683008 385406646 /nfs/dbraw/zinc/40/66/46/385406646.db2.gz YMESEAVZTXMBBS-LURJTMIESA-N 0 0 231.346 0.955 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCCC[C@@H]2CO)c1 ZINC000179256234 385455335 /nfs/dbraw/zinc/45/53/35/385455335.db2.gz GZOFNMFGKVLZPK-NXEZZACHSA-N 0 0 237.303 0.701 10 0 BCAERN O=C([O-])C[NH2+][C@H]1COc2cc(O)ccc21 ZINC000036722948 385465395 /nfs/dbraw/zinc/46/53/95/385465395.db2.gz MBFHOXKCAHWSCV-QMMMGPOBSA-N 0 0 209.201 0.500 10 0 BCAERN Cn1cnc(C(=O)NC[C@@H]2CCCC[C@@H]2O)c1 ZINC000179539456 385470670 /nfs/dbraw/zinc/47/06/70/385470670.db2.gz JABPYJQYLQYBFR-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN Cc1ccc(CS(N)(=O)=O)c(C)n1 ZINC000156954162 385475750 /nfs/dbraw/zinc/47/57/50/385475750.db2.gz IDVOATGMFZZUDH-UHFFFAOYSA-N 0 0 200.263 0.487 10 0 BCAERN Cn1cc([C@@H]2CCCN2C(=O)C[NH+](C)C)cn1 ZINC000171347973 385479087 /nfs/dbraw/zinc/47/90/87/385479087.db2.gz RVZRCPVLMPLOGA-NSHDSACASA-N 0 0 236.319 0.645 10 0 BCAERN Cn1cncc1[C@@H]1NC(=O)[C@H]2CCCCN21 ZINC000159062836 385494199 /nfs/dbraw/zinc/49/41/99/385494199.db2.gz ACFLLIPWADQYHT-PSASIEDQSA-N 0 0 220.276 0.403 10 0 BCAERN O=C([O-])[C@@H]1C[N@@H+](C2CSC2)CCS1 ZINC000257788707 385495344 /nfs/dbraw/zinc/49/53/44/385495344.db2.gz KVJNDQMSAZNJMF-ZETCQYMHSA-N 0 0 219.331 0.604 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)o1 ZINC000282080294 385495803 /nfs/dbraw/zinc/49/58/03/385495803.db2.gz LLJFNNJRILTQQU-IUCAKERBSA-N 0 0 236.271 0.985 10 0 BCAERN O=C([O-])[C@H]1CSC([C@H]2CC[NH2+]C2)=N1 ZINC000257822851 385499443 /nfs/dbraw/zinc/49/94/43/385499443.db2.gz DWDMFNZYXKBGKV-NTSWFWBYSA-N 0 0 200.263 0.194 10 0 BCAERN CC(C)(C)NC(=O)CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000171641405 385503545 /nfs/dbraw/zinc/50/35/45/385503545.db2.gz KHLFMGWKGRBMTL-LLVKDONJSA-N 0 0 239.363 0.681 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCSC2)C1 ZINC000309280998 385511294 /nfs/dbraw/zinc/51/12/94/385511294.db2.gz NFKGUCDIFMHVLL-IVZWLZJFSA-N 0 0 245.344 0.348 10 0 BCAERN Cc1cnc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)cn1 ZINC000282181629 385515381 /nfs/dbraw/zinc/51/53/81/385515381.db2.gz RKRJNBRXLIEPKR-IUCAKERBSA-N 0 0 248.286 0.182 10 0 BCAERN CCc1nnc(CN(C)CCn2cccn2)n1C ZINC000171967618 385537609 /nfs/dbraw/zinc/53/76/09/385537609.db2.gz PRJQGQDETPFCML-UHFFFAOYSA-N 0 0 248.334 0.706 10 0 BCAERN COC(=O)c1ncn(Cc2nccn2C(C)C)n1 ZINC000171982871 385538720 /nfs/dbraw/zinc/53/87/20/385538720.db2.gz GYRRNXJGXDXGQR-UHFFFAOYSA-N 0 0 249.274 0.890 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000282259162 385549143 /nfs/dbraw/zinc/54/91/43/385549143.db2.gz WPBPUBBZTADSDQ-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])[C@@H]1CCCOC1 ZINC000258174100 385546261 /nfs/dbraw/zinc/54/62/61/385546261.db2.gz UMYUVUNHQZBKQR-SFYZADRCSA-N 0 0 201.266 0.851 10 0 BCAERN CC[C@H](NC(=O)c1ccnc(Cl)c1)C(N)=O ZINC000291460259 385528175 /nfs/dbraw/zinc/52/81/75/385528175.db2.gz DFBSIIAKFXGNLN-ZETCQYMHSA-N 0 0 241.678 0.729 10 0 BCAERN Cc1ccoc1CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000292338587 385631465 /nfs/dbraw/zinc/63/14/65/385631465.db2.gz UTJJSTGWISMQFA-SECBINFHSA-N 0 0 236.271 0.683 10 0 BCAERN Cc1ccoc1CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000292338588 385632822 /nfs/dbraw/zinc/63/28/22/385632822.db2.gz UTJJSTGWISMQFA-VIFPVBQESA-N 0 0 236.271 0.683 10 0 BCAERN CO[C@@H](C)CN1CCO[C@H](Cn2cccn2)C1 ZINC000182146728 385638441 /nfs/dbraw/zinc/63/84/41/385638441.db2.gz YDIUZXCBDUICBY-RYUDHWBXSA-N 0 0 239.319 0.619 10 0 BCAERN COCCn1nnc2c1nc(N)nc2Cl ZINC000253564854 385683871 /nfs/dbraw/zinc/68/38/71/385683871.db2.gz GZWNHCKMYMTRDX-UHFFFAOYSA-N 0 0 228.643 0.103 10 0 BCAERN O=C1CC[C@H](O)C(=O)N1Cc1ccccc1 ZINC000076647230 385686306 /nfs/dbraw/zinc/68/63/06/385686306.db2.gz HEVHEZVKJOIIGR-JTQLQIEISA-N 0 0 219.240 0.697 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000188446031 385706510 /nfs/dbraw/zinc/70/65/10/385706510.db2.gz QXONJPPVRUCTIW-VWYCJHECSA-N 0 0 244.335 0.822 10 0 BCAERN CSCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000307249982 385669211 /nfs/dbraw/zinc/66/92/11/385669211.db2.gz PCQKKFANPUMMSV-JGVFFNPUSA-N 0 0 203.307 0.721 10 0 BCAERN O=S1(=O)CC(N[C@@H]2C=CCCC2)C1 ZINC000306782229 385749524 /nfs/dbraw/zinc/74/95/24/385749524.db2.gz CFUUHIWFQHPUJQ-MRVPVSSYSA-N 0 0 201.291 0.482 10 0 BCAERN CCCC(=O)N[C@H]1CCCN(C(=O)COC)C1 ZINC000337731641 385764451 /nfs/dbraw/zinc/76/44/51/385764451.db2.gz XNLVFRIEMBNJAV-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN O=S1(=O)CCC(c2ncc(CO)s2)CC1 ZINC000257950179 385774065 /nfs/dbraw/zinc/77/40/65/385774065.db2.gz FUPAKPZODNQCQP-UHFFFAOYSA-N 0 0 247.341 0.928 10 0 BCAERN Nc1cc([C@@H]2CCCS2(=O)=O)on1 ZINC000259204660 385787689 /nfs/dbraw/zinc/78/76/89/385787689.db2.gz KXHOMGUTCVBABC-LURJTMIESA-N 0 0 202.235 0.507 10 0 BCAERN CO[C@@H]1CCCC[C@@H]1N1C[C@H](O)CO1 ZINC000307004826 385824442 /nfs/dbraw/zinc/82/44/42/385824442.db2.gz DMUCDCRNZWQKED-LPEHRKFASA-N 0 0 201.266 0.552 10 0 BCAERN Nc1nsc(NCCc2ncno2)n1 ZINC000231866660 385828997 /nfs/dbraw/zinc/82/89/97/385828997.db2.gz WXZJJCLEEYJJLU-UHFFFAOYSA-N 0 0 212.238 0.158 10 0 BCAERN CN(CC(C)(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000112259317 385836311 /nfs/dbraw/zinc/83/63/11/385836311.db2.gz AKTJWCGMVDKHAG-QMMMGPOBSA-N 0 0 212.293 0.627 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000222245629 385846935 /nfs/dbraw/zinc/84/69/35/385846935.db2.gz KHWLLWWYKCLVFK-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN CC1(C(=O)CSC[C@@H](O)CO)CC1 ZINC000308310735 385853952 /nfs/dbraw/zinc/85/39/52/385853952.db2.gz RGTSRRRDEFEPBF-ZETCQYMHSA-N 0 0 204.291 0.442 10 0 BCAERN COC(=O)[C@@H]1CC(=O)N=C2C=CC(Cl)=CN21 ZINC000215986518 385855676 /nfs/dbraw/zinc/85/56/76/385855676.db2.gz XAFVXJBDCMGNQR-ZETCQYMHSA-N 0 0 240.646 0.809 10 0 BCAERN CO[C@H]1C[C@@H](CN(C)c2ncccn2)[N@H+](C)C1 ZINC000284621404 385876973 /nfs/dbraw/zinc/87/69/73/385876973.db2.gz SZPDKZTUWNNAAZ-QWRGUYRKSA-N 0 0 236.319 0.632 10 0 BCAERN Cn1ncc(CC(=O)[C@@H]2CCSC2)n1 ZINC000307105457 386007990 /nfs/dbraw/zinc/00/79/90/386007990.db2.gz BUXNQHDSTIAIIA-SSDOTTSWSA-N 0 0 211.290 0.680 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CCCO[C@@H]1C ZINC000190399871 386103634 /nfs/dbraw/zinc/10/36/34/386103634.db2.gz HXIOWIJPYLTLHE-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@H]1COC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000575569620 386119793 /nfs/dbraw/zinc/11/97/93/386119793.db2.gz LYMWAPTWQJSOMA-WHFBIAKZSA-N 0 0 201.251 0.480 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2C[C@H]2C2CC2)C1 ZINC000345306175 386098280 /nfs/dbraw/zinc/09/82/80/386098280.db2.gz KGBVJXNSBNFWFY-WISYIIOYSA-N 0 0 239.315 0.641 10 0 BCAERN OC[C@H]1COC[C@@H](COCc2ccccc2)O1 ZINC000077312391 386160052 /nfs/dbraw/zinc/16/00/52/386160052.db2.gz KODWKCTWEHBMQH-QWHCGFSZSA-N 0 0 238.283 0.980 10 0 in-vitro BCAERN [NH3+]Cc1c[n-]n(Cc2ccccc2)c1=O ZINC000575575716 386184771 /nfs/dbraw/zinc/18/47/71/386184771.db2.gz DQPQLTVNWAWUPG-JTQLQIEISA-N 0 0 203.245 0.590 10 0 BCAERN O=C1CNC(=O)N1[C@H]1COc2ccccc21 ZINC000226042981 386235716 /nfs/dbraw/zinc/23/57/16/386235716.db2.gz VYBJPUGBRPZQGP-QMMMGPOBSA-N 0 0 218.212 0.672 10 0 BCAERN C[C@@H](NC(=O)C(C)(C)O)[C@@H]1CCCO1 ZINC000188179532 386287611 /nfs/dbraw/zinc/28/76/11/386287611.db2.gz DGPDBDKOTJJJDA-SFYZADRCSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](NC[C@H](O)C(C)(C)C)c1ncn(C)n1 ZINC000336730858 386289292 /nfs/dbraw/zinc/28/92/92/386289292.db2.gz DYVDDUZRNADHRR-BDAKNGLRSA-N 0 0 226.324 0.873 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](O)C[C@@H]1C ZINC000336670220 386316455 /nfs/dbraw/zinc/31/64/55/386316455.db2.gz IPLXNCHHLPRDSE-IUCAKERBSA-N 0 0 225.296 0.209 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000282166208 386397781 /nfs/dbraw/zinc/39/77/81/386397781.db2.gz QMECHYGNAQSUGP-RKDXNWHRSA-N 0 0 210.277 0.736 10 0 BCAERN COC(=O)[C@@H](C)N1CCn2ccnc2C1 ZINC000060394382 386401163 /nfs/dbraw/zinc/40/11/63/386401163.db2.gz JIWQMSYRGZOEEO-MRVPVSSYSA-N 0 0 209.249 0.260 10 0 BCAERN OC[C@@H]1C[N@H+](CC[C@@H]2CCCCO2)CCO1 ZINC000347460605 386412638 /nfs/dbraw/zinc/41/26/38/386412638.db2.gz GWIWGNSLVCDBSN-RYUDHWBXSA-N 0 0 229.320 0.639 10 0 BCAERN Cc1nnc(CN[C@H]2CCC(=O)N[C@@H]2C)s1 ZINC000336777262 386415681 /nfs/dbraw/zinc/41/56/81/386415681.db2.gz HVPAZHFHPNWSKR-SVRRBLITSA-N 0 0 240.332 0.603 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)[nH]n1 ZINC000266333238 386424804 /nfs/dbraw/zinc/42/48/04/386424804.db2.gz VTIIGUZEZQTLIR-WPRPVWTQSA-N 0 0 223.276 0.609 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)[C@H]1CCCO1 ZINC000399156764 386425680 /nfs/dbraw/zinc/42/56/80/386425680.db2.gz AGFPAMYMUIRHIY-IVZWLZJFSA-N 0 0 213.277 0.537 10 0 BCAERN Cc1cncc(CN2CCO[C@@H](CO)C2)c1 ZINC000227302032 386472720 /nfs/dbraw/zinc/47/27/20/386472720.db2.gz BROHRNATPHHCQV-GFCCVEGCSA-N 0 0 222.288 0.583 10 0 BCAERN O=CN(C=O)CC(=O)C1CCC(F)(F)CC1 ZINC000328579684 386528832 /nfs/dbraw/zinc/52/88/32/386528832.db2.gz WDWKUUWOTKPZGA-UHFFFAOYSA-N 0 0 233.214 0.996 10 0 BCAERN Cn1ccc(CN2CCC(=O)CC2=O)c1 ZINC000299889045 386498074 /nfs/dbraw/zinc/49/80/74/386498074.db2.gz CPGDJZCPKYGVLY-UHFFFAOYSA-N 0 0 206.245 0.717 10 0 BCAERN O=Cc1nccnc1I ZINC000299889904 386498183 /nfs/dbraw/zinc/49/81/83/386498183.db2.gz QQFAWGYOJUJPJR-UHFFFAOYSA-N 0 0 233.996 0.894 10 0 BCAERN O=C1CCN(Cc2ccc(CO)cc2)C(=O)C1 ZINC000299889670 386498627 /nfs/dbraw/zinc/49/86/27/386498627.db2.gz MRYRAROKBGEXDA-UHFFFAOYSA-N 0 0 233.267 0.870 10 0 BCAERN CC(C)(C(=O)N1CCO[C@H](CO)C1)C(F)F ZINC000335412974 386577535 /nfs/dbraw/zinc/57/75/35/386577535.db2.gz NPJOPJLBPRSEEP-ZETCQYMHSA-N 0 0 237.246 0.497 10 0 BCAERN COC(=O)c1c(N)cc([N+](=O)[O-])cc1O ZINC000575642023 386578093 /nfs/dbraw/zinc/57/80/93/386578093.db2.gz ZYTCNDJXHZMCKI-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)CC[C@@H]1C ZINC000187770140 386592360 /nfs/dbraw/zinc/59/23/60/386592360.db2.gz GQDUPIMPMDXRSA-IVZWLZJFSA-N 0 0 240.303 0.006 10 0 BCAERN Nc1ccc(F)c(N2C(=O)CNC2=O)c1 ZINC000238853250 386535089 /nfs/dbraw/zinc/53/50/89/386535089.db2.gz IUBFBTLABJVBQW-UHFFFAOYSA-N 0 0 209.180 0.464 10 0 BCAERN NS(=O)(=O)c1ccc2[nH]c(Cl)nc2c1 ZINC000238853220 386535229 /nfs/dbraw/zinc/53/52/29/386535229.db2.gz IRQNDFPIDNJXRS-UHFFFAOYSA-N 0 0 231.664 0.864 10 0 BCAERN C=CS(=O)(=O)CC(=O)OC(C)(C)C ZINC000238853954 386536991 /nfs/dbraw/zinc/53/69/91/386536991.db2.gz LUIDIEJSPJROKT-UHFFFAOYSA-N 0 0 206.263 0.886 10 0 BCAERN O=C(NCc1ccno1)[C@@H]1CC(F)(F)CN1 ZINC000335463676 386548233 /nfs/dbraw/zinc/54/82/33/386548233.db2.gz NAXIUSOFFFRLKU-ZETCQYMHSA-N 0 0 231.202 0.288 10 0 BCAERN COC(=O)[C@@H](C)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000246802348 386678437 /nfs/dbraw/zinc/67/84/37/386678437.db2.gz AZTFPSJWJAWNKY-NXEZZACHSA-N 0 0 237.303 0.771 10 0 BCAERN CN(CCC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000336760295 386710900 /nfs/dbraw/zinc/71/09/00/386710900.db2.gz MDVFOMZHOGASDE-SECBINFHSA-N 0 0 210.277 0.381 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(C)nc(C)n1 ZINC000042525549 386686983 /nfs/dbraw/zinc/68/69/83/386686983.db2.gz KNCFHQKKNYJJAF-JTQLQIEISA-N 0 0 225.292 0.537 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1Cc1nncn1C ZINC000186321334 386690597 /nfs/dbraw/zinc/69/05/97/386690597.db2.gz JZKSYHWIUVZAGK-LLVKDONJSA-N 0 0 238.291 0.343 10 0 BCAERN Cc1cnn([C@@H]2CCCN([C@H](C)C(N)=O)C2)c1 ZINC000247240403 386703564 /nfs/dbraw/zinc/70/35/64/386703564.db2.gz SHNYOERQCSLGHX-GHMZBOCLSA-N 0 0 236.319 0.702 10 0 BCAERN CCC(C)(C)CNC(=O)[C@@H](C)NC(N)=O ZINC000192190396 386738215 /nfs/dbraw/zinc/73/82/15/386738215.db2.gz KVEUTTZFXHVBSE-SSDOTTSWSA-N 0 0 215.297 0.596 10 0 BCAERN C[C@H](CO)[N@@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] ZINC000307581938 386738628 /nfs/dbraw/zinc/73/86/28/386738628.db2.gz SXLBCWKNUNBCSN-UTINFBMNSA-N 0 0 213.277 0.552 10 0 BCAERN C[C@H](CO)[N@@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] ZINC000307581936 386739203 /nfs/dbraw/zinc/73/92/03/386739203.db2.gz SXLBCWKNUNBCSN-KATARQTJSA-N 0 0 213.277 0.552 10 0 BCAERN COC(=O)[C@H](C)N1CCS[C@@H](C)C1 ZINC000122543572 386752023 /nfs/dbraw/zinc/75/20/23/386752023.db2.gz FFMCXPYJOYNLTN-YUMQZZPRSA-N 0 0 203.307 0.985 10 0 BCAERN O=C(c1ccncc1)N1CC[C@H](n2ccnn2)C1 ZINC000585321185 386755155 /nfs/dbraw/zinc/75/51/55/386755155.db2.gz JVLXUALPLUMHGU-NSHDSACASA-N 0 0 243.270 0.760 10 0 BCAERN CCCC(=O)N1CC[C@H](n2ccnn2)C1 ZINC000585321014 386755744 /nfs/dbraw/zinc/75/57/44/386755744.db2.gz BRUTXWZHFYWGKF-VIFPVBQESA-N 0 0 208.265 0.852 10 0 BCAERN N[C@H](C(=O)NCC[C@@H]1CCCO1)C(F)(F)F ZINC000645333702 386741472 /nfs/dbraw/zinc/74/14/72/386741472.db2.gz GQHQMGWMXGFYHQ-NKWVEPMBSA-N 0 0 240.225 0.561 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2ccon2)C1 ZINC000344891894 386792309 /nfs/dbraw/zinc/79/23/09/386792309.db2.gz BSIBHNKCZDQZCZ-NXEZZACHSA-N 0 0 212.249 0.256 10 0 BCAERN Cc1ccncc1C(=O)N1CCO[C@@H](CO)C1 ZINC000339942820 386827372 /nfs/dbraw/zinc/82/73/72/386827372.db2.gz ZRZOQFIEMJSGCI-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN Cc1[nH+]cc(C[N-]C(=O)C(F)(F)F)n1C ZINC000575453683 386840338 /nfs/dbraw/zinc/84/03/38/386840338.db2.gz SXKJLWICJKTVOS-UHFFFAOYSA-N 0 0 221.182 0.907 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@@H](CO)CC(F)F)O1 ZINC000430520285 386867051 /nfs/dbraw/zinc/86/70/51/386867051.db2.gz NZCSCYDCLWHTDO-PRJMDXOYSA-N 0 0 237.246 0.686 10 0 BCAERN CC[C@H](NC(=O)c1ncccc1Cl)C(N)=O ZINC000358030089 386880782 /nfs/dbraw/zinc/88/07/82/386880782.db2.gz ZQMNEAPDTJJUND-ZETCQYMHSA-N 0 0 241.678 0.729 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(S(=O)(=O)N2CCCC2)C1 ZINC000401940045 386890405 /nfs/dbraw/zinc/89/04/05/386890405.db2.gz GSGIXISMQFZNSP-NXEZZACHSA-N 0 0 248.348 0.030 10 0 BCAERN CC[N@H+](CCO)CCNc1nc(C)cc(C)n1 ZINC000302215057 386915522 /nfs/dbraw/zinc/91/55/22/386915522.db2.gz HAWGSBVTSUNWDY-UHFFFAOYSA-N 0 0 238.335 0.820 10 0 BCAERN O=C(OCC(F)(F)F)N1CCO[C@H](CO)C1 ZINC000094266177 386941433 /nfs/dbraw/zinc/94/14/33/386941433.db2.gz HSSVUTQUJMUXIT-LURJTMIESA-N 0 0 243.181 0.378 10 0 BCAERN O=C([C@@H]1CCCO1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398687579 386948073 /nfs/dbraw/zinc/94/80/73/386948073.db2.gz BJKVPBXUUDUANP-BJDJZHNGSA-N 0 0 239.315 0.785 10 0 BCAERN CCOCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398822848 387000117 /nfs/dbraw/zinc/00/01/17/387000117.db2.gz ZWMRFJTZRKZTSJ-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN CC1(C)c2ccc(N)cc2C(=O)N(CCO)C1=O ZINC000575422217 387033666 /nfs/dbraw/zinc/03/36/66/387033666.db2.gz HSOFVSJDCBIVLH-UHFFFAOYSA-N 0 0 248.282 0.521 10 0 BCAERN Cn1cc(Br)c(C(=O)CN)n1 ZINC000575459613 387035689 /nfs/dbraw/zinc/03/56/89/387035689.db2.gz PIXUSDANBPUBDM-UHFFFAOYSA-N 0 0 218.054 0.324 10 0 BCAERN CC(=O)NC1=C[C@@H]2C=CC=C[C@@H]2OC1=O ZINC000575423072 387036181 /nfs/dbraw/zinc/03/61/81/387036181.db2.gz QAZKJXYHEIHXNI-WPRPVWTQSA-N 0 0 205.213 0.674 10 0 BCAERN CC(=O)NC1=C[C@@H]2C=CC=C[C@H]2OC1=O ZINC000575423069 387036653 /nfs/dbraw/zinc/03/66/53/387036653.db2.gz QAZKJXYHEIHXNI-WCBMZHEXSA-N 0 0 205.213 0.674 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2ccn(C)n2)c1 ZINC000118018089 387038845 /nfs/dbraw/zinc/03/88/45/387038845.db2.gz OPTLJXWKZTUCOF-UHFFFAOYSA-N 0 0 248.290 0.747 10 0 BCAERN CCc1cc(N[C@@H]2CCCNC2=O)ncn1 ZINC000050396563 387052907 /nfs/dbraw/zinc/05/29/07/387052907.db2.gz PMCBNNISWAHIAH-SECBINFHSA-N 0 0 220.276 0.730 10 0 BCAERN Cn1nnc2c1C[C@@H](C(F)(F)F)NC2 ZINC000575434114 387058514 /nfs/dbraw/zinc/05/85/14/387058514.db2.gz KVXOEYUZIWEJMC-LURJTMIESA-N 0 0 206.171 0.392 10 0 BCAERN CCCC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000117293410 387015495 /nfs/dbraw/zinc/01/54/95/387015495.db2.gz TVAYFAVUMKXOFU-LLVKDONJSA-N 0 0 228.336 0.966 10 0 BCAERN O=S1(=O)CCC[C@H]1c1n[nH]c(=S)[nH]1 ZINC000575468570 387076158 /nfs/dbraw/zinc/07/61/58/387076158.db2.gz XYHSTGHOEYWFNA-BYPYZUCNSA-N 0 0 219.291 0.343 10 0 BCAERN N=C(NN)c1ncsc1Br ZINC000575468043 387081856 /nfs/dbraw/zinc/08/18/56/387081856.db2.gz WHUASBUVKZNYDY-UHFFFAOYSA-N 0 0 221.083 0.694 10 0 BCAERN Cc1cc(I)c(N)nn1 ZINC000575436287 387100051 /nfs/dbraw/zinc/10/00/51/387100051.db2.gz KFAGWJJFUVMDAN-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN NS(=O)(=O)c1scc2c1OCCO2 ZINC000575472301 387102026 /nfs/dbraw/zinc/10/20/26/387102026.db2.gz NIFFOYXTTXDVTI-UHFFFAOYSA-N 0 0 221.259 0.167 10 0 BCAERN Cn1ncc(NC(N)=O)c1Br ZINC000575470957 387106096 /nfs/dbraw/zinc/10/60/96/387106096.db2.gz QUQUKIABQCKALG-UHFFFAOYSA-N 0 0 219.042 0.673 10 0 BCAERN Cn1c(Cl)ncc1C1N=NC(=O)O1 ZINC000575472118 387111815 /nfs/dbraw/zinc/11/18/15/387111815.db2.gz ZFTSTLDQIYLZOW-UHFFFAOYSA-N 0 0 200.585 0.829 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1CCO)[C@@H]1CCCO1 ZINC000188999263 387127322 /nfs/dbraw/zinc/12/73/22/387127322.db2.gz BPIAEXQICJNSMU-DCAQKATOSA-N 0 0 227.304 0.833 10 0 BCAERN OC[C@H](O)CSCCO[C@H]1CCCCO1 ZINC000193422321 387147031 /nfs/dbraw/zinc/14/70/31/387147031.db2.gz XEPAPIIVSDXJGM-UWVGGRQHSA-N 0 0 236.333 0.616 10 0 BCAERN O=S1(=O)CCNC[C@@H]1c1ccccc1 ZINC000071518262 387152375 /nfs/dbraw/zinc/15/23/75/387152375.db2.gz MSFDPQTZIJADOX-SNVBAGLBSA-N 0 0 211.286 0.746 10 0 BCAERN C[C@@H]1CN[C@@H](c2ccccc2F)C(=O)N1 ZINC000108319578 387157503 /nfs/dbraw/zinc/15/75/03/387157503.db2.gz DUVUSDJQLNNBBO-XCBNKYQSSA-N 0 0 208.236 0.975 10 0 BCAERN CC[C@H](CO)N(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000393322109 387158835 /nfs/dbraw/zinc/15/88/35/387158835.db2.gz JFYNKBIFOXUSED-IVZWLZJFSA-N 0 0 215.293 0.641 10 0 BCAERN O=S1(=O)CCC2(CC[C@@H](CO)O2)CC1 ZINC000306613940 387159661 /nfs/dbraw/zinc/15/96/61/387159661.db2.gz LMNDMJWUHDNVKK-QMMMGPOBSA-N 0 0 220.290 0.105 10 0 BCAERN COC(=O)c1c(C(C)C)nc2n1CCNC2 ZINC000260297861 387159710 /nfs/dbraw/zinc/15/97/10/387159710.db2.gz JFGCTTZDKYNCBK-UHFFFAOYSA-N 0 0 223.276 0.896 10 0 BCAERN CC(C)S(=O)(=O)N1[C@@H]2CCCO[C@@H]21 ZINC000536950296 387161952 /nfs/dbraw/zinc/16/19/52/387161952.db2.gz IPRYVNKKZWSJIW-WGTSGOJVSA-N 0 0 205.279 0.545 10 0 BCAERN CC(C)n1cc(O[C@@H]2COC[C@H]2O)cn1 ZINC000536955753 387169006 /nfs/dbraw/zinc/16/90/06/387169006.db2.gz SOVIZTBNJBCTMH-NXEZZACHSA-N 0 0 212.249 0.603 10 0 BCAERN CCCN(CC)[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000536957471 387170281 /nfs/dbraw/zinc/17/02/81/387170281.db2.gz DQLRCEZNWXXNOG-UWVGGRQHSA-N 0 0 214.309 0.781 10 0 BCAERN CC(C)N(C)[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000536957407 387170694 /nfs/dbraw/zinc/17/06/94/387170694.db2.gz DLJRBZCYZPQYFS-IUCAKERBSA-N 0 0 200.282 0.389 10 0 BCAERN COC(=O)[C@H]1CCc2c(C)nnn2CC1 ZINC000536958185 387171426 /nfs/dbraw/zinc/17/14/26/387171426.db2.gz GAOKDXOGVGZQJY-QMMMGPOBSA-N 0 0 209.249 0.712 10 0 BCAERN C[C@@H]1CCCN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)C1 ZINC000536957657 387171572 /nfs/dbraw/zinc/17/15/72/387171572.db2.gz DVTAKFIOBPYDMN-VWYCJHECSA-N 0 0 226.320 0.781 10 0 BCAERN Cn1ncc2cccc3[nH]nc(c32)c1=O ZINC000536960193 387172551 /nfs/dbraw/zinc/17/25/51/387172551.db2.gz WPQYAVQUMRKXHX-UHFFFAOYSA-N 0 0 200.201 0.810 10 0 BCAERN C[C@H]1CC(CNc2nnnn2C)C[C@H](C)O1 ZINC000309752015 387133385 /nfs/dbraw/zinc/13/33/85/387133385.db2.gz GYWXZYMOLIPYEM-YUMQZZPRSA-N 0 0 225.296 0.826 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2OC[C@@H]1[C@@H]2O ZINC000575441142 387137804 /nfs/dbraw/zinc/13/78/04/387137804.db2.gz GQTQAVRMYQJYNG-PRJMDXOYSA-N 0 0 215.249 0.365 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N[C@@H]1COC[C@H]1O ZINC000323050861 387223338 /nfs/dbraw/zinc/22/33/38/387223338.db2.gz IJSBWOWGWYOTKE-SGIHWFKDSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCNC(=O)CC1 ZINC000230171709 387240019 /nfs/dbraw/zinc/24/00/19/387240019.db2.gz LFLSNJBMBWGNDL-NXEZZACHSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCCc1nnc[nH]1 ZINC000230173633 387240549 /nfs/dbraw/zinc/24/05/49/387240549.db2.gz DZAACXVBIJVKAN-IUCAKERBSA-N 0 0 222.292 0.900 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1cccc(O)c1 ZINC000188100560 387247315 /nfs/dbraw/zinc/24/73/15/387247315.db2.gz NJDGONCACKEHQW-VIFPVBQESA-N 0 0 248.282 0.743 10 0 BCAERN O=C(C1CC=CC1)N1C[C@@H](F)C[C@@H]1CO ZINC000336424696 387255027 /nfs/dbraw/zinc/25/50/27/387255027.db2.gz JWUSUNWJGCVRFE-VHSXEESVSA-N 0 0 213.252 0.884 10 0 BCAERN C[C@@H]1N[C@H](C)N(CC2CSC2)C1=O ZINC000575490321 387264534 /nfs/dbraw/zinc/26/45/34/387264534.db2.gz KIBKCUSECOHXOR-BQBZGAKWSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1nc(C(N)=O)cs1 ZINC000292907452 387285529 /nfs/dbraw/zinc/28/55/29/387285529.db2.gz CDYNPWAPOFUAHW-NTSWFWBYSA-N 0 0 227.289 0.831 10 0 BCAERN C[C@@H](C(N)=S)C(=O)Nc1csnn1 ZINC000575494250 387288605 /nfs/dbraw/zinc/28/86/05/387288605.db2.gz WCCBPQSJCZJNAL-VKHMYHEASA-N 0 0 216.291 0.399 10 0 BCAERN CO[C@@H](C)CN(C(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000353894886 387292918 /nfs/dbraw/zinc/29/29/18/387292918.db2.gz KESCMXZQFSHTMS-UWVGGRQHSA-N 0 0 242.319 0.394 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NCC(=O)OC(C)(C)C ZINC000392936574 387302998 /nfs/dbraw/zinc/30/29/98/387302998.db2.gz RUMLCALKQOVDEG-BDAKNGLRSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H](C(N)=O)N1CC(F)(F)C(F)(F)C1 ZINC000306249669 387367720 /nfs/dbraw/zinc/36/77/20/387367720.db2.gz YBCCMYHZJBEMFT-SCSAIBSYSA-N 0 0 214.162 0.446 10 0 BCAERN CC[C@H](NC(=O)c1ccc(NC)nc1)C(N)=O ZINC000293003664 387368065 /nfs/dbraw/zinc/36/80/65/387368065.db2.gz ZKMACZBNZDYZES-QMMMGPOBSA-N 0 0 236.275 0.117 10 0 BCAERN [NH3+][C@]1([C@@H](O)c2cscn2)CCOC1 ZINC000575506359 387372358 /nfs/dbraw/zinc/37/23/58/387372358.db2.gz ZZFGMJRAVSJXPI-JGVFFNPUSA-N 0 0 200.263 0.294 10 0 BCAERN CNc1ccc(N2CCOCC2)c(C(N)=O)c1 ZINC000226279597 387340335 /nfs/dbraw/zinc/34/03/35/387340335.db2.gz PANUBQGZDCWBRS-UHFFFAOYSA-N 0 0 235.287 0.664 10 0 BCAERN C[C@H](O)CNC(=O)C1=CCCSC1 ZINC000306573064 387426336 /nfs/dbraw/zinc/42/63/36/387426336.db2.gz HYTSLWBOQJQPNG-ZETCQYMHSA-N 0 0 201.291 0.547 10 0 BCAERN C[N@H+](C[C@H](O)C(F)(F)F)[C@@H]1CCC[C@@H]1O ZINC000352702719 387443465 /nfs/dbraw/zinc/44/34/65/387443465.db2.gz YDELRCAKRINJCO-CSMHCCOUSA-N 0 0 227.226 0.755 10 0 BCAERN Cc1cc(NS(=O)(=O)C(C)C)nn1C ZINC000300766280 387443719 /nfs/dbraw/zinc/44/37/19/387443719.db2.gz SCKVWZHKVMOEFO-UHFFFAOYSA-N 0 0 217.294 0.879 10 0 BCAERN CNC(=S)Nc1cnn(C)c1Cl ZINC000575523430 387453904 /nfs/dbraw/zinc/45/39/04/387453904.db2.gz STKHEVWNBXJAJA-UHFFFAOYSA-N 0 0 204.686 0.990 10 0 BCAERN O=C1CC(=O)[C@@]2(CC[N@H+](Cc3ccccc3)C2)N1 ZINC000575514394 387387921 /nfs/dbraw/zinc/38/79/21/387387921.db2.gz KBYOJPSVDJOUCC-AWEZNQCLSA-N 0 0 244.294 0.720 10 0 BCAERN CSc1cc(O)c(F)cc1S(N)(=O)=O ZINC000575703672 387400228 /nfs/dbraw/zinc/40/02/28/387400228.db2.gz PLIOBCUSXHGITR-UHFFFAOYSA-N 0 0 237.277 0.901 10 0 BCAERN COc1cc(S(N)(=O)=O)c(F)cc1O ZINC000575706189 387410719 /nfs/dbraw/zinc/41/07/19/387410719.db2.gz SUQUKAJYVXPYBP-UHFFFAOYSA-N 0 0 221.209 0.187 10 0 BCAERN O=C1NCCN1Cc1cc(Br)no1 ZINC000575514665 387417820 /nfs/dbraw/zinc/41/78/20/387417820.db2.gz LKQKZBQFBOTMNJ-UHFFFAOYSA-N 0 0 246.064 0.962 10 0 BCAERN CC/N=c1/sc(C(=O)OCC)c(C)n1N ZINC000584659488 387505836 /nfs/dbraw/zinc/50/58/36/387505836.db2.gz PNDMZTQXDZPPMZ-PKNBQFBNSA-N 0 0 229.305 0.669 10 0 BCAERN CCOC(=O)Cc1cc(O)c(N)cc1N ZINC000575726241 387463577 /nfs/dbraw/zinc/46/35/77/387463577.db2.gz NEMJKSDDAPGAOQ-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN O=C(NCC1CCSCC1)[C@H]1CNC(=O)C1 ZINC000123511145 387584625 /nfs/dbraw/zinc/58/46/25/387584625.db2.gz HGQYEDRLVAMILC-SECBINFHSA-N 0 0 242.344 0.382 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000575536920 387585785 /nfs/dbraw/zinc/58/57/85/387585785.db2.gz BDCVABCWVQUYHG-CSMHCCOUSA-N 0 0 202.275 0.646 10 0 BCAERN NC(=S)CC(=O)N1CCC[C@@H](O)CC1 ZINC000306348479 387594195 /nfs/dbraw/zinc/59/41/95/387594195.db2.gz SJUGUBKSYZMRGU-SSDOTTSWSA-N 0 0 216.306 0.036 10 0 BCAERN CSCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000306599759 387556745 /nfs/dbraw/zinc/55/67/45/387556745.db2.gz IAVDPERVFZOINI-NKWVEPMBSA-N 0 0 216.306 0.133 10 0 BCAERN C[C@H]1COC[C@H]1C1N=NC(=S)N1N ZINC000575549993 387650425 /nfs/dbraw/zinc/65/04/25/387650425.db2.gz RHIFDCMPZVPVNP-CRCLSJGQSA-N 0 0 200.267 0.031 10 0 BCAERN NS(=O)(=O)N[C@@H]1CCCc2cc(F)ccc21 ZINC000125401440 387654252 /nfs/dbraw/zinc/65/42/52/387654252.db2.gz GYFQZXRKRYZTON-SNVBAGLBSA-N 0 0 244.291 0.996 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C2CC(F)(F)C2)C1 ZINC000345224894 387660632 /nfs/dbraw/zinc/66/06/32/387660632.db2.gz WQQYLEBERWHRIF-RKDXNWHRSA-N 0 0 249.257 0.640 10 0 BCAERN Cc1csc([C@@H]2C[C@@H]2S(N)(=O)=O)n1 ZINC000575562089 387701033 /nfs/dbraw/zinc/70/10/33/387701033.db2.gz RWUAGKFHXKQMHR-RITPCOANSA-N 0 0 218.303 0.596 10 0 BCAERN CS[C@H]1CC[C@H]1N1CC(=O)NC1=O ZINC000575564353 387707185 /nfs/dbraw/zinc/70/71/85/387707185.db2.gz BKALBBVYGKCCOT-RITPCOANSA-N 0 0 200.263 0.432 10 0 BCAERN Cc1ccccc1[C@H]1C[C@H]2C(=O)NCCN2N1 ZINC000575627305 387825187 /nfs/dbraw/zinc/82/51/87/387825187.db2.gz UYSKZAOJRPVHKX-NEPJUHHUSA-N 0 0 231.299 0.745 10 0 BCAERN COC(=O)Cc1cc(N)cc(OC)c1N ZINC000575637676 387832076 /nfs/dbraw/zinc/83/20/76/387832076.db2.gz HRASSFWWABRHJZ-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)cc1[N+](=O)[O-] ZINC000575638425 387836027 /nfs/dbraw/zinc/83/60/27/387836027.db2.gz ACUFFBOWBALNJT-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1ccc([N+](=O)[O-])c(N)c1O ZINC000575639286 387836173 /nfs/dbraw/zinc/83/61/73/387836173.db2.gz HMDILDSZBLDDKT-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)[C@@H](C)C1CC1 ZINC000192874288 387857714 /nfs/dbraw/zinc/85/77/14/387857714.db2.gz YTNIENPLAGHRQL-RQJHMYQMSA-N 0 0 213.281 0.300 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc(N)cn2)c1 ZINC000235944244 387868036 /nfs/dbraw/zinc/86/80/36/387868036.db2.gz LJCQEDCZDUDGJF-UHFFFAOYSA-N 0 0 245.286 0.599 10 0 BCAERN CCOc1cc(O)cc(C#N)c1C(N)=O ZINC000575647154 387880347 /nfs/dbraw/zinc/88/03/47/387880347.db2.gz YISWBOATORVTQS-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN CCn1ccnc1Cn1nc(OC)ccc1=O ZINC000194563851 387883283 /nfs/dbraw/zinc/88/32/83/387883283.db2.gz SDDBVWDNIMXSRR-UHFFFAOYSA-N 0 0 234.259 0.517 10 0 BCAERN CCNC(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000195513429 387921387 /nfs/dbraw/zinc/92/13/87/387921387.db2.gz DAMKJAXESIKZFD-UHFFFAOYSA-N 0 0 236.319 0.725 10 0 BCAERN CCc1nnc(CN2C[C@H](F)C[C@H]2CO)o1 ZINC000444765097 387925141 /nfs/dbraw/zinc/92/51/41/387925141.db2.gz IENIPLDDHXNUEG-SFYZADRCSA-N 0 0 229.255 0.537 10 0 BCAERN Cc1cc(C(=O)[O-])ccc1NC(=O)CC[NH3+] ZINC000037046805 177824198 /nfs/dbraw/zinc/82/41/98/177824198.db2.gz SOUBLSWFNHSVSV-UHFFFAOYSA-N 0 0 222.244 0.981 10 0 BCAERN C[S@@](=O)CC(=O)Nc1ccccc1N ZINC000040971986 387978059 /nfs/dbraw/zinc/97/80/59/387978059.db2.gz UHUNSADHMNSNOH-AWEZNQCLSA-N 0 0 212.274 0.586 10 0 BCAERN CCS(=O)(=O)Nc1cnc(N(C)C)nc1 ZINC000224271127 388007359 /nfs/dbraw/zinc/00/73/59/388007359.db2.gz SPRSNVBAWMJQHR-UHFFFAOYSA-N 0 0 230.293 0.304 10 0 BCAERN C[C@H](C(N)=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000246254061 388024642 /nfs/dbraw/zinc/02/46/42/388024642.db2.gz OTUGKGXSPOPEND-MWLCHTKSSA-N 0 0 235.287 0.409 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)C ZINC000246271620 388025848 /nfs/dbraw/zinc/02/58/48/388025848.db2.gz YUNHZUWONYKMJF-OPRDCNLKSA-N 0 0 242.319 0.441 10 0 BCAERN CC(C)CC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000082277340 388020880 /nfs/dbraw/zinc/02/08/80/388020880.db2.gz WAZGONDURIMSTL-LBPRGKRZSA-N 0 0 240.347 0.966 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@H]2O)n(C)n1 ZINC000090121763 177789137 /nfs/dbraw/zinc/78/91/37/177789137.db2.gz PUDOKGLGDWDWBJ-GXSJLCMTSA-N 0 0 237.303 0.619 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccncc1 ZINC000082279049 388021943 /nfs/dbraw/zinc/02/19/43/388021943.db2.gz YIOHBRLZWYZKOI-SNVBAGLBSA-N 0 0 243.270 0.418 10 0 BCAERN CCN(CCC(=O)OC)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163861181 388095523 /nfs/dbraw/zinc/09/55/23/388095523.db2.gz KQRKFVKDQASBDA-GXSJLCMTSA-N 0 0 243.303 0.823 10 0 BCAERN CCN(CC(=O)OC)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163876388 388097914 /nfs/dbraw/zinc/09/79/14/388097914.db2.gz TXLAOWWVMPUKDO-WCBMZHEXSA-N 0 0 229.276 0.433 10 0 BCAERN COC(=O)c1ccc(C(=O)NC#N)cc1 ZINC000521399668 256516503 /nfs/dbraw/zinc/51/65/03/256516503.db2.gz DGLLBLHOMFWDKW-UHFFFAOYSA-N 0 0 204.185 0.684 10 0 BCAERN CC(C)(C)OCCN1CCO[C@@H](CO)C1 ZINC000162526281 388206339 /nfs/dbraw/zinc/20/63/39/388206339.db2.gz GQULLBHSCSWWIA-SNVBAGLBSA-N 0 0 217.309 0.495 10 0 BCAERN CC[C@H](C(N)=O)N1C[C@@H](C)OC[C@H]1C ZINC000251263699 388290307 /nfs/dbraw/zinc/29/03/07/388290307.db2.gz YUGQIMQWNWADCQ-IWSPIJDZSA-N 0 0 200.282 0.360 10 0 BCAERN Nc1cccnc1S(=O)(=O)C(F)(F)F ZINC000042193753 388273789 /nfs/dbraw/zinc/27/37/89/388273789.db2.gz FURHCNFFKDYVAO-UHFFFAOYSA-N 0 0 226.179 0.957 10 0 BCAERN CO[C@]1(C(=O)Nc2cnn(C)c2)CCOC1 ZINC000276638579 388350701 /nfs/dbraw/zinc/35/07/01/388350701.db2.gz VYRWFHZWZGPUND-SNVBAGLBSA-N 0 0 225.248 0.164 10 0 BCAERN O=C(NC[C@H]1CC=CCC1)[C@H]1CNC(=O)N1 ZINC000089598076 388353449 /nfs/dbraw/zinc/35/34/49/388353449.db2.gz NBEHHGAJLROCGT-DTWKUNHWSA-N 0 0 223.276 0.140 10 0 BCAERN CO[C@]1(C(=O)NCc2ccoc2)CCOC1 ZINC000277209948 388353782 /nfs/dbraw/zinc/35/37/82/388353782.db2.gz ONFAVCKWYSXGHV-LLVKDONJSA-N 0 0 225.244 0.701 10 0 BCAERN O=c1[nH]ncc(N[C@@H]2CCC[C@@H]2O)c1Cl ZINC000277158798 388353830 /nfs/dbraw/zinc/35/38/30/388353830.db2.gz SGKOVCBMIWHDEX-VDTYLAMSSA-N 0 0 229.667 0.749 10 0 BCAERN CNC(=O)CCN(C)C(=O)OC(C)C ZINC000234334525 388354879 /nfs/dbraw/zinc/35/48/79/388354879.db2.gz GMLYVJJMVKKRBG-UHFFFAOYSA-N 0 0 202.254 0.599 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)OC(C)C ZINC000234348326 388354917 /nfs/dbraw/zinc/35/49/17/388354917.db2.gz JAZKXDOQOJJNNY-QMMMGPOBSA-N 0 0 216.281 0.845 10 0 BCAERN CO[C@@H]1CN(C(=O)OC(C)C)C[C@@H]1OC ZINC000234774573 388359514 /nfs/dbraw/zinc/35/95/14/388359514.db2.gz FNUXPLCNKUFTNJ-DTORHVGOSA-N 0 0 217.265 0.877 10 0 BCAERN CCO[C@]1(C(=O)N(CC)CCO)CCOC1 ZINC000401631319 388378440 /nfs/dbraw/zinc/37/84/40/388378440.db2.gz FAJOZAUPOQGJJS-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN C/C=C/CNC(=O)[C@]1(OCC)CCOC1 ZINC000401891655 388380641 /nfs/dbraw/zinc/38/06/41/388380641.db2.gz HRQKYXHULWQYRU-TZNOJPMFSA-N 0 0 213.277 0.874 10 0 BCAERN CCC(C)(C)OCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000308553738 388442304 /nfs/dbraw/zinc/44/23/04/388442304.db2.gz HGFHAQZWFJYUMY-VIFPVBQESA-N 0 0 242.319 0.444 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)N1CCCC1 ZINC000334607796 388445801 /nfs/dbraw/zinc/44/58/01/388445801.db2.gz ROPIOLZDTFPBFQ-RKDXNWHRSA-N 0 0 225.292 0.459 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)CC(C)(F)F ZINC000335702090 388454217 /nfs/dbraw/zinc/45/42/17/388454217.db2.gz XGCQKMONMNBSHW-RNFRBKRXSA-N 0 0 234.246 0.815 10 0 BCAERN Cc1occc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000336505584 388457551 /nfs/dbraw/zinc/45/75/51/388457551.db2.gz WEZPXHRKZUQTQW-XCBNKYQSSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@]2(C)CO)O1 ZINC000515595427 256750530 /nfs/dbraw/zinc/75/05/30/256750530.db2.gz MGSUUVQKUAJGHP-CKYFFXLPSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)Cc1cccnc1 ZINC000337760407 388473628 /nfs/dbraw/zinc/47/36/28/388473628.db2.gz ZANKMMAGRZLYQT-GXSJLCMTSA-N 0 0 247.298 0.407 10 0 BCAERN CSC[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337784521 388474244 /nfs/dbraw/zinc/47/42/44/388474244.db2.gz OLWFTSWEXQIUNL-YIZRAAEISA-N 0 0 244.360 0.769 10 0 BCAERN C[C@H]1[C@H](O)CCCN1Cc1ccn(C)n1 ZINC000295025844 388407390 /nfs/dbraw/zinc/40/73/90/388407390.db2.gz NPCCHTSJEUVDSY-GXSJLCMTSA-N 0 0 209.293 0.765 10 0 BCAERN CCOCCOC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040166495 388412941 /nfs/dbraw/zinc/41/29/41/388412941.db2.gz WZWKQJAGPPCDIL-MRVPVSSYSA-N 0 0 249.288 0.060 10 0 BCAERN CC(C)n1cncc1C[N@H+]1C[C@H](CO)[C@H](O)C1 ZINC000316440638 388413172 /nfs/dbraw/zinc/41/31/72/388413172.db2.gz FAQSQUHFSDJMHM-ZYHUDNBSSA-N 0 0 239.319 0.249 10 0 BCAERN CCS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000307148304 388422189 /nfs/dbraw/zinc/42/21/89/388422189.db2.gz PCGJERUWNGKUCP-JGVFFNPUSA-N 0 0 207.295 0.181 10 0 BCAERN CCCNC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000307228511 388422216 /nfs/dbraw/zinc/42/22/16/388422216.db2.gz INIDAMANAYPHDJ-DTWKUNHWSA-N 0 0 200.282 0.951 10 0 BCAERN [NH3+]CCc1ccc(OS(=O)(=O)[O-])c(O)c1 ZINC000004654887 256764273 /nfs/dbraw/zinc/76/42/73/256764273.db2.gz DEKNNWJXAQTLFA-UHFFFAOYSA-N 0 0 233.245 0.075 10 0 endogenous,world BCAERN O=C(OC1CCC1)N1CCO[C@H](CO)C1 ZINC000322315741 388431139 /nfs/dbraw/zinc/43/11/39/388431139.db2.gz ZUZKYCRKGPHYNR-VIFPVBQESA-N 0 0 215.249 0.369 10 0 BCAERN CO[C@]1(C(=O)N(C)CC2CC2)CCOC1 ZINC000352523262 388537452 /nfs/dbraw/zinc/53/74/52/388537452.db2.gz LMZIOYJSIQFECL-LLVKDONJSA-N 0 0 213.277 0.660 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@@H](CO)C2)CCOC1 ZINC000353446647 388542463 /nfs/dbraw/zinc/54/24/63/388542463.db2.gz GSCZKXHYFZXIBB-PWSUYJOCSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCO[C@@H]2C)CCOC1 ZINC000353456813 388542467 /nfs/dbraw/zinc/54/24/67/388542467.db2.gz DVHIVNQNARWZPB-WCABBAIRSA-N 0 0 229.276 0.086 10 0 BCAERN CCC[C@@H](O)CNC(=O)[C@]1(OC)CCOC1 ZINC000353453325 388542743 /nfs/dbraw/zinc/54/27/43/388542743.db2.gz ZFGRJRQOSOALOF-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@]1(C(=O)N(C)CC(F)(F)F)CCOC1 ZINC000355170226 388545272 /nfs/dbraw/zinc/54/52/72/388545272.db2.gz WTCSVFKKSVDCOW-MRVPVSSYSA-N 0 0 241.209 0.813 10 0 BCAERN CO[C@@]1(C(=O)N(C)CCCCO)CCOC1 ZINC000356802528 388550698 /nfs/dbraw/zinc/55/06/98/388550698.db2.gz IIWSSFKMPAVJHZ-NSHDSACASA-N 0 0 231.292 0.023 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@]2(OC)CCOC2)C1 ZINC000356302611 388548137 /nfs/dbraw/zinc/54/81/37/388548137.db2.gz QQUZRYIVIKAGDE-KOLCDFICSA-N 0 0 229.276 0.039 10 0 BCAERN COC(=O)N1CC(NC(=O)[C@@H]2CC[C@@H](C)O2)C1 ZINC000178742267 388503657 /nfs/dbraw/zinc/50/36/57/388503657.db2.gz QAPZYTURJUBJME-APPZFPTMSA-N 0 0 242.275 0.121 10 0 BCAERN COC(=O)N1CC(NC(=O)[C@H]2CC[C@H](C)O2)C1 ZINC000178742256 388503714 /nfs/dbraw/zinc/50/37/14/388503714.db2.gz QAPZYTURJUBJME-IONNQARKSA-N 0 0 242.275 0.121 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)Cc1ccn(C)n1 ZINC000648933083 388506346 /nfs/dbraw/zinc/50/63/46/388506346.db2.gz MEGJCAVIYUWXFX-GXSJLCMTSA-N 0 0 237.303 0.334 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H](C)CSC)C1 ZINC000345270023 388511047 /nfs/dbraw/zinc/51/10/47/388511047.db2.gz RWPUKBANTBNEGU-LPEHRKFASA-N 0 0 247.360 0.594 10 0 BCAERN CO[C@@]1(C(=O)NCC2(SC)CC2)CCOC1 ZINC000345276895 388511090 /nfs/dbraw/zinc/51/10/90/388511090.db2.gz RNHNCWYSUDFKMA-NSHDSACASA-N 0 0 245.344 0.804 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H](C)CSC)C1 ZINC000345270021 388511310 /nfs/dbraw/zinc/51/13/10/388511310.db2.gz RWPUKBANTBNEGU-IVZWLZJFSA-N 0 0 247.360 0.594 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CCCSC)C1 ZINC000345492720 388514920 /nfs/dbraw/zinc/51/49/20/388514920.db2.gz RMKAXSNPIJGYCZ-NXEZZACHSA-N 0 0 247.360 0.738 10 0 BCAERN CO[C@]1(C(=O)N(C)Cc2ncc[nH]2)CCOC1 ZINC000356518208 388549822 /nfs/dbraw/zinc/54/98/22/388549822.db2.gz LAEHDFVETDTBLH-LLVKDONJSA-N 0 0 239.275 0.174 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](C)C[C@H](C)O)CCOC1 ZINC000356492445 388550203 /nfs/dbraw/zinc/55/02/03/388550203.db2.gz VBZYWUDMYCRTCI-JBLDHEPKSA-N 0 0 245.319 0.315 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)O1 ZINC000245534904 388587414 /nfs/dbraw/zinc/58/74/14/388587414.db2.gz YTPNBXTUDUZQIH-DBIOUOCHSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nccnc1C(N)=S ZINC000054398366 388594079 /nfs/dbraw/zinc/59/40/79/388594079.db2.gz KOBIFSNNGGOQQD-PHDIDXHHSA-N 0 0 208.290 0.931 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCN(C)C(=O)[C@@H]1C ZINC000186068806 388597528 /nfs/dbraw/zinc/59/75/28/388597528.db2.gz UCUBUYFZZXYIOU-UWVGGRQHSA-N 0 0 241.335 0.903 10 0 BCAERN CC[C@H](Nc1ccc2nccnc2n1)C(N)=O ZINC000379214727 388597491 /nfs/dbraw/zinc/59/74/91/388597491.db2.gz GUDYKUJPKFKHIK-ZETCQYMHSA-N 0 0 231.259 0.074 10 0 BCAERN N[C@@H](C(=O)NC[C@H]1CCOC1)C(F)(F)F ZINC000261578575 135219838 /nfs/dbraw/zinc/21/98/38/135219838.db2.gz LSQXKMIIKVQZSI-RITPCOANSA-N 0 0 226.198 0.029 10 0 BCAERN CC[C@H](NC(=O)CC1CCSCC1)C(N)=O ZINC000379234783 388599912 /nfs/dbraw/zinc/59/99/12/388599912.db2.gz RHOOXHXJMODKDL-VIFPVBQESA-N 0 0 244.360 0.900 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)NCC1CC(O)C1 ZINC000530091945 388606847 /nfs/dbraw/zinc/60/68/47/388606847.db2.gz XXBTZHBFXLOIMX-HORUIINNSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@]1(C(=O)NCC2CC(O)C2)CCOC1 ZINC000530091288 388607639 /nfs/dbraw/zinc/60/76/39/388607639.db2.gz YDRSZNJEZMCLBV-AMUVOQDHSA-N 0 0 213.277 0.300 10 0 BCAERN COC(=O)[C@H]1C[C@@H](OC(F)(F)F)CN1 ZINC000091252442 388608552 /nfs/dbraw/zinc/60/85/52/388608552.db2.gz HLCWMCBLNYEHHM-RFZPGFLSSA-N 0 0 213.155 0.426 10 0 BCAERN COC(=O)[C@H]1C[C@H](OC(F)(F)F)CN1 ZINC000091252440 388608845 /nfs/dbraw/zinc/60/88/45/388608845.db2.gz HLCWMCBLNYEHHM-CRCLSJGQSA-N 0 0 213.155 0.426 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@](C)(O)C2)O1 ZINC000246052649 388614816 /nfs/dbraw/zinc/61/48/16/388614816.db2.gz XLPNERTXLDCBJS-FOGDFJRCSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@H](O)CCN(C)C(=O)[C@H]1CC[C@H](C)O1 ZINC000246070235 388615413 /nfs/dbraw/zinc/61/54/13/388615413.db2.gz SBLCXWQQWXHJRE-LPEHRKFASA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1cccnn1 ZINC000528838943 388577805 /nfs/dbraw/zinc/57/78/05/388577805.db2.gz ZPNGAWCVUVFMBG-VIFPVBQESA-N 0 0 223.276 0.613 10 0 BCAERN O=c1[nH]cnc2c(O)cc(N3CCOCC3)cc12 ZINC000221808288 388584213 /nfs/dbraw/zinc/58/42/13/388584213.db2.gz ZFJFDRLHVCKCCW-UHFFFAOYSA-N 0 0 247.254 0.465 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](Cc2ccccn2)C[NH2+]1 ZINC000199483156 388622532 /nfs/dbraw/zinc/62/25/32/388622532.db2.gz WVELEQPWTAAECY-WPRPVWTQSA-N 0 0 206.245 0.687 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)CO[C@H]1CCOC1 ZINC000246308480 388629903 /nfs/dbraw/zinc/62/99/03/388629903.db2.gz BPTXZGJMGHSRNT-AXFHLTTASA-N 0 0 245.319 0.579 10 0 BCAERN CSCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246581244 388644489 /nfs/dbraw/zinc/64/44/89/388644489.db2.gz ABHSGALPUKIKJO-UWVGGRQHSA-N 0 0 246.376 0.263 10 0 BCAERN CSC[C@@H](C)C(=O)N1CC(NC(C)=O)C1 ZINC000190472161 388650863 /nfs/dbraw/zinc/65/08/63/388650863.db2.gz ZYOHFGJKEATHNO-SSDOTTSWSA-N 0 0 230.333 0.332 10 0 BCAERN CC(C)NC(=O)CNC(=O)OC(C)C ZINC000127005459 388658951 /nfs/dbraw/zinc/65/89/51/388658951.db2.gz BCYXSXLQIPSACA-UHFFFAOYSA-N 0 0 202.254 0.646 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](CO)OC[C@@H]1C ZINC000124219774 388661442 /nfs/dbraw/zinc/66/14/42/388661442.db2.gz OFLXULGNUKSWBF-YTWAJWBKSA-N 0 0 243.303 0.020 10 0 BCAERN C[C@H](C1CC1)N(C(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000194797792 388743508 /nfs/dbraw/zinc/74/35/08/388743508.db2.gz MYFHCNWYTSDJPN-SCZZXKLOSA-N 0 0 236.315 0.912 10 0 BCAERN C[C@H](c1ccco1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194794545 388743606 /nfs/dbraw/zinc/74/36/06/388743606.db2.gz VBQUCFOHGXFVFD-RKDXNWHRSA-N 0 0 236.271 0.935 10 0 BCAERN C[C@H](c1ccccn1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194831929 388744310 /nfs/dbraw/zinc/74/43/10/388744310.db2.gz HDUJJZSRHGHVME-NXEZZACHSA-N 0 0 247.298 0.737 10 0 BCAERN CSCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000192951558 388690471 /nfs/dbraw/zinc/69/04/71/388690471.db2.gz CHTVERWVLOQAFG-SECBINFHSA-N 0 0 244.360 0.819 10 0 BCAERN CCCNS(=O)(=O)c1ncccc1N ZINC000233106215 388701117 /nfs/dbraw/zinc/70/11/17/388701117.db2.gz YRWWWLLGHQXXCX-UHFFFAOYSA-N 0 0 215.278 0.352 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)[C@H]1CO ZINC000226337141 388715646 /nfs/dbraw/zinc/71/56/46/388715646.db2.gz YRRVSAYBYWNKNX-GUBZILKMSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O ZINC000229597292 388796891 /nfs/dbraw/zinc/79/68/91/388796891.db2.gz PTQPHMOHDTZJBX-DBIOUOCHSA-N 0 0 227.304 0.831 10 0 BCAERN Clc1cnc(NC[C@@H]2C[NH2+]CCO2)nc1 ZINC000227786316 388758413 /nfs/dbraw/zinc/75/84/13/388758413.db2.gz FNHPVGWKKFFRLF-QMMMGPOBSA-N 0 0 228.683 0.530 10 0 BCAERN COc1ccc(C(=O)NCC2CC(O)C2)cn1 ZINC000091525203 388764383 /nfs/dbraw/zinc/76/43/83/388764383.db2.gz JZNRZNXFVOZRMZ-UHFFFAOYSA-N 0 0 236.271 0.591 10 0 BCAERN Cc1nnc2c(NCC3CC(O)C3)nccn12 ZINC000091524067 388765229 /nfs/dbraw/zinc/76/52/29/388765229.db2.gz IVPPYVQDQOQFIS-UHFFFAOYSA-N 0 0 233.275 0.616 10 0 BCAERN Nc1snnc1CN1CC[C@H](F)C1 ZINC000575456108 388786923 /nfs/dbraw/zinc/78/69/23/388786923.db2.gz BUUUOHWMTOWTGA-YFKPBYRVSA-N 0 0 202.258 0.664 10 0 BCAERN O=C(c1cncs1)N1CC[C@H](CCO)C1 ZINC000230185636 388819228 /nfs/dbraw/zinc/81/92/28/388819228.db2.gz LLLYAONSVLDDFL-MRVPVSSYSA-N 0 0 226.301 0.988 10 0 BCAERN COC(C)(C)C(=O)N1CC[C@@H](CCO)C1 ZINC000230185550 388819637 /nfs/dbraw/zinc/81/96/37/388819637.db2.gz KISOUFLBEFKCAS-VIFPVBQESA-N 0 0 215.293 0.642 10 0 BCAERN O=C(Nc1csnn1)[C@@H]1CSCN1 ZINC000575462541 388827738 /nfs/dbraw/zinc/82/77/38/388827738.db2.gz LBHPWEYIJJHRNP-BYPYZUCNSA-N 0 0 216.291 0.139 10 0 BCAERN O[C@@H](c1ccns1)[C@H]1C[NH2+]CCS1 ZINC000575468766 388842407 /nfs/dbraw/zinc/84/24/07/388842407.db2.gz FICPVQHDJPMKFX-SFYZADRCSA-N 0 0 216.331 0.882 10 0 BCAERN N=NC(N)NC[C@H]1CCCSCC1 ZINC000575485189 388868210 /nfs/dbraw/zinc/86/82/10/388868210.db2.gz LFXBPNTXWRHELM-ZETCQYMHSA-N 0 0 202.327 0.507 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1CCCOC1 ZINC000337693943 388870717 /nfs/dbraw/zinc/87/07/17/388870717.db2.gz AAASWQPLEMRUOU-GUBZILKMSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H](NC(=O)CN1CCCC1=O)C1CC1 ZINC000194822883 388891547 /nfs/dbraw/zinc/89/15/47/388891547.db2.gz GQNZIFIEGBGCDE-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@H]1NCN(CC2SCCS2)C1=O ZINC000575487967 388878889 /nfs/dbraw/zinc/87/88/89/388878889.db2.gz VNAWOVQGFVAZMQ-ZCFIWIBFSA-N 0 0 218.347 0.570 10 0 BCAERN CCNC(=O)c1cn(C)c(Br)n1 ZINC000575497536 388982688 /nfs/dbraw/zinc/98/26/88/388982688.db2.gz ZCQLRBUHYRQZHX-UHFFFAOYSA-N 0 0 232.081 0.932 10 0 BCAERN CSCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337789384 389054045 /nfs/dbraw/zinc/05/40/45/389054045.db2.gz SGZMYWPMUOETSR-JGVFFNPUSA-N 0 0 230.333 0.523 10 0 BCAERN CCc1nc(N2CCC(=O)CC2)[nH]c(=O)c1C ZINC000057329963 132301049 /nfs/dbraw/zinc/30/10/49/132301049.db2.gz JHEXKBGULVIMLP-UHFFFAOYSA-N 0 0 235.287 0.810 10 0 BCAERN Cc1ccc(C)c(N2CC(=O)NC(=O)C2)c1 ZINC000049816643 132358110 /nfs/dbraw/zinc/35/81/10/132358110.db2.gz MRSMLSIKPCCBFH-UHFFFAOYSA-N 0 0 218.256 0.766 10 0 BCAERN CCN(C)C(=O)N(CC(N)=O)C(C)C ZINC000127147648 169679879 /nfs/dbraw/zinc/67/98/79/169679879.db2.gz QBXODLDGDIUUJJ-UHFFFAOYSA-N 0 0 201.270 0.254 10 0 BCAERN CCN(CC(=O)NC)c1ccc(N)c(OC)n1 ZINC000036131496 169722594 /nfs/dbraw/zinc/72/25/94/169722594.db2.gz CXEFBCYQNSPHHQ-UHFFFAOYSA-N 0 0 238.291 0.245 10 0 BCAERN CCN(CC(=O)OC)c1cc(C)ncn1 ZINC000050086702 169730638 /nfs/dbraw/zinc/73/06/38/169730638.db2.gz AFBROJOVDDLRAD-UHFFFAOYSA-N 0 0 209.249 0.784 10 0 BCAERN Cc1cccc(N2C[C@@H](C)NC(=O)N2)n1 ZINC000013759080 132244213 /nfs/dbraw/zinc/24/42/13/132244213.db2.gz VGSWWJUIJHMRJS-MRVPVSSYSA-N 0 0 206.249 0.813 10 0 BCAERN C[C@H]1CN(c2cnc3c(n2)CCCC3)CC(=O)N1 ZINC000333518594 132244940 /nfs/dbraw/zinc/24/49/40/132244940.db2.gz KDXJFEGMQGKFOP-VIFPVBQESA-N 0 0 246.314 0.680 10 0 BCAERN CCOc1c(=O)[nH]ncc1N1CCOCC1 ZINC000169336472 132290226 /nfs/dbraw/zinc/29/02/26/132290226.db2.gz GYDABIFOXZFSHH-UHFFFAOYSA-N 0 0 225.248 0.005 10 0 BCAERN C[C@H]1CN(c2cccc(F)n2)NC(=O)N1 ZINC000013759089 132293039 /nfs/dbraw/zinc/29/30/39/132293039.db2.gz OTXFFVUHGQUTEV-LURJTMIESA-N 0 0 210.212 0.643 10 0 BCAERN C[C@@H]1CCCN(c2nccc3n[nH]c(=O)n32)C1 ZINC000057346060 132300786 /nfs/dbraw/zinc/30/07/86/132300786.db2.gz SYNPBXBJFLTDFE-MRVPVSSYSA-N 0 0 233.275 0.654 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(N2CCC[C@H](C)C2)n1 ZINC000057346086 132301624 /nfs/dbraw/zinc/30/16/24/132301624.db2.gz BFOKCMORSKZMPS-QMMMGPOBSA-N 0 0 247.302 0.962 10 0 BCAERN Nc1ccc2c(c1)N(CCCO)C(=O)CO2 ZINC000011569012 132319759 /nfs/dbraw/zinc/31/97/59/132319759.db2.gz ATJRILHCKPEEHL-UHFFFAOYSA-N 0 0 222.244 0.377 10 0 BCAERN CC(=O)CC(=O)N1CCN(c2ccccn2)CC1 ZINC000019408416 132324701 /nfs/dbraw/zinc/32/47/01/132324701.db2.gz LMEJJNJIBPWUGQ-UHFFFAOYSA-N 0 0 247.298 0.709 10 0 BCAERN NC(=O)C1CCN(c2ccc(N)nc2)CC1 ZINC000019868543 132328251 /nfs/dbraw/zinc/32/82/51/132328251.db2.gz LKZYZJOERPDDEV-UHFFFAOYSA-N 0 0 220.276 0.366 10 0 BCAERN COC(=O)c1ccc2c(c1)NC(=O)CN2C ZINC000021924431 132332098 /nfs/dbraw/zinc/33/20/98/132332098.db2.gz AFXBNYLWIZOLKM-UHFFFAOYSA-N 0 0 220.228 0.862 10 0 BCAERN NC(=O)[C@@H]1CCCN(c2ncccc2N)C1 ZINC000022222392 132332586 /nfs/dbraw/zinc/33/25/86/132332586.db2.gz WBLACHCCCBFXCP-MRVPVSSYSA-N 0 0 220.276 0.366 10 0 BCAERN Nc1ccc(N2CCC[C@@H](CO)C2)cn1 ZINC000036227045 132340907 /nfs/dbraw/zinc/34/09/07/132340907.db2.gz XVYXAAWXSBUFPI-SECBINFHSA-N 0 0 207.277 0.873 10 0 BCAERN Cc1ccc(N)cc1N1CCS(=O)(=O)CC1 ZINC000036948302 132342940 /nfs/dbraw/zinc/34/29/40/132342940.db2.gz CHDDCVZYHYWBBX-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN Nc1cc(F)c(N2CCNC(=O)C2)c(F)c1 ZINC000038039805 132345811 /nfs/dbraw/zinc/34/58/11/132345811.db2.gz CJLSOADEILLJNT-UHFFFAOYSA-N 0 0 227.214 0.483 10 0 BCAERN COC(=O)[C@H]1CCc2ccccc2N1N ZINC000039086946 132346333 /nfs/dbraw/zinc/34/63/33/132346333.db2.gz MDIBACMPUGXPGQ-SNVBAGLBSA-N 0 0 206.245 0.855 10 0 BCAERN CC[C@@H]1CN(c2ncc(N)cn2)CCO1 ZINC000040455722 132347874 /nfs/dbraw/zinc/34/78/74/132347874.db2.gz RCOAUCNJUSDRPV-SECBINFHSA-N 0 0 208.265 0.674 10 0 BCAERN NC(=O)CCN1CCCc2cccc(N)c21 ZINC000042375688 132351259 /nfs/dbraw/zinc/35/12/59/132351259.db2.gz ALRQFVTUZIRHEA-UHFFFAOYSA-N 0 0 219.288 0.897 10 0 BCAERN [NH3+][C@@H]1CCCN(c2ccc(C(=O)[O-])cn2)C1 ZINC000042430248 132351927 /nfs/dbraw/zinc/35/19/27/132351927.db2.gz UIPJHDODKUHBKR-SECBINFHSA-N 0 0 221.260 0.707 10 0 BCAERN [NH3+][C@H]1CCCN(c2ccnc(C(=O)[O-])c2)C1 ZINC000042430254 132351986 /nfs/dbraw/zinc/35/19/86/132351986.db2.gz HPOUHLFOPAVKFT-QMMMGPOBSA-N 0 0 221.260 0.707 10 0 BCAERN Nc1cnc(N2CCCC[C@H]2CO)nc1 ZINC000042432210 132352353 /nfs/dbraw/zinc/35/23/53/132352353.db2.gz FQNRDKVYSLQBSW-VIFPVBQESA-N 0 0 208.265 0.410 10 0 BCAERN COc1nc(N2CCS(=O)CC2)ccc1N ZINC000049692523 132356567 /nfs/dbraw/zinc/35/65/67/132356567.db2.gz RLLQWXFCVJCOBH-UHFFFAOYSA-N 0 0 241.316 0.241 10 0 BCAERN O=C1CN(c2ccc(F)cc2)CC(=O)N1 ZINC000049814147 132358103 /nfs/dbraw/zinc/35/81/03/132358103.db2.gz YIRCFDGIPKZITC-UHFFFAOYSA-N 0 0 208.192 0.289 10 0 BCAERN CNc1nc(N2CCN(C)CC2)nc2c1CCC2 ZINC000050847653 132359519 /nfs/dbraw/zinc/35/95/19/132359519.db2.gz RFMRGPJWWFUCLL-UHFFFAOYSA-N 0 0 247.346 0.759 10 0 BCAERN NC(=O)CCN1CCCc2ccc(N)cc21 ZINC000051296683 132359846 /nfs/dbraw/zinc/35/98/46/132359846.db2.gz HBRKVUPERCWJCP-UHFFFAOYSA-N 0 0 219.288 0.897 10 0 BCAERN Nc1cc(CO)ccc1N1CCOCC1 ZINC000058825324 132368340 /nfs/dbraw/zinc/36/83/40/132368340.db2.gz CEDOKALBMZLYIQ-UHFFFAOYSA-N 0 0 208.261 0.598 10 0 BCAERN Nc1nc(N2CCCCC2)[nH]c(=O)c1C=O ZINC000072416222 132396907 /nfs/dbraw/zinc/39/69/07/132396907.db2.gz YRELPKHJRCXYBN-UHFFFAOYSA-N 0 0 222.248 0.155 10 0 BCAERN Cc1c(N)cccc1N1CCNC(=O)C1 ZINC000062723846 132502896 /nfs/dbraw/zinc/50/28/96/132502896.db2.gz ZUZLSUZDRVMLIY-UHFFFAOYSA-N 0 0 205.261 0.513 10 0 BCAERN Cn1cccc1C(=O)N1CC[C@@H](CCO)C1 ZINC000162412075 133520451 /nfs/dbraw/zinc/52/04/51/133520451.db2.gz VWZNUEWODKKDMS-JTQLQIEISA-N 0 0 222.288 0.870 10 0 BCAERN O=C(C[C@@H]1CCCCNC1=O)N1CCC1 ZINC000334256087 133600349 /nfs/dbraw/zinc/60/03/49/133600349.db2.gz OQABXQRLYWZDIX-VIFPVBQESA-N 0 0 210.277 0.525 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)Cc1ccn(C)n1 ZINC000335455945 133851964 /nfs/dbraw/zinc/85/19/64/133851964.db2.gz VIEBLTCELUUFHC-ONGXEEELSA-N 0 0 237.303 0.334 10 0 BCAERN O=S(=O)(NC1CCCC1)N1CC[C@H](CO)C1 ZINC000349584287 133894129 /nfs/dbraw/zinc/89/41/29/133894129.db2.gz SLRMXLFNCJXBOD-VIFPVBQESA-N 0 0 248.348 0.078 10 0 BCAERN COC1CCN(C(=O)N2CC[C@H](CO)C2)CC1 ZINC000350004207 133935134 /nfs/dbraw/zinc/93/51/34/133935134.db2.gz NWEVFDRXTGRGQX-JTQLQIEISA-N 0 0 242.319 0.531 10 0 BCAERN C[C@]1(F)CCN(C(=O)[C@]2(O)CCSC2)C1 ZINC000335938912 134013862 /nfs/dbraw/zinc/01/38/62/134013862.db2.gz DDBCUYGWMUAJCR-UWVGGRQHSA-N 0 0 233.308 0.815 10 0 BCAERN O=C([C@@H]1Cc2ccccc21)N1CCO[C@H](CO)C1 ZINC000168360125 134197489 /nfs/dbraw/zinc/19/74/89/134197489.db2.gz BEMBQCVPCLXXDG-WCQYABFASA-N 0 0 247.294 0.546 10 0 BCAERN O=C(Nc1ccccn1)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240736 134251887 /nfs/dbraw/zinc/25/18/87/134251887.db2.gz QSKYIXJVMGKUHT-MRVPVSSYSA-N 0 0 243.270 0.943 10 0 BCAERN CCCNC(=O)CN1CCS[C@@H](C)C1 ZINC000171701375 134260642 /nfs/dbraw/zinc/26/06/42/134260642.db2.gz QZMWPKLGKWOWHF-VIFPVBQESA-N 0 0 216.350 0.950 10 0 BCAERN CNC(=O)N[C@@H]1CCc2nc(C(C)C)nn2C1 ZINC000172505588 134267848 /nfs/dbraw/zinc/26/78/48/134267848.db2.gz PHEKXRORLFFQHV-MRVPVSSYSA-N 0 0 237.307 0.645 10 0 BCAERN CCONC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000173766931 134277688 /nfs/dbraw/zinc/27/76/88/134277688.db2.gz JHOOOSHKFUTECQ-JTQLQIEISA-N 0 0 243.307 0.054 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cc[nH]c1)C(C)C ZINC000178726089 134310427 /nfs/dbraw/zinc/31/04/27/134310427.db2.gz CHJUPNYAHQBSIA-SECBINFHSA-N 0 0 223.276 0.515 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cc(C)n[nH]1)C(C)C ZINC000178683314 134312797 /nfs/dbraw/zinc/31/27/97/134312797.db2.gz BTRQYSRHQZNRMC-SECBINFHSA-N 0 0 238.291 0.219 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](CO)OC[C@@H]2C)O1 ZINC000222397227 134333971 /nfs/dbraw/zinc/33/39/71/134333971.db2.gz HRJPWZMVBHWDNV-ZRUFSTJUSA-N 0 0 243.303 0.162 10 0 BCAERN CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000223961121 134343326 /nfs/dbraw/zinc/34/33/26/134343326.db2.gz NQQDEMRXPKZCDZ-LPEHRKFASA-N 0 0 240.303 0.148 10 0 BCAERN O=C(N[C@@H]1C[C@H]1c1ccccc1)[C@@H]1CNC(=O)C1 ZINC000223969339 134343800 /nfs/dbraw/zinc/34/38/00/134343800.db2.gz RLIFCYJKKCPUEB-SDDRHHMPSA-N 0 0 244.294 0.795 10 0 BCAERN CNC(=O)[C@H](NCC(=O)OC(C)(C)C)C(C)C ZINC000183107004 134349089 /nfs/dbraw/zinc/34/90/89/134349089.db2.gz MNROTCHYRZKGLQ-SNVBAGLBSA-N 0 0 244.335 0.688 10 0 BCAERN C[C@H](O)C1CCN(C(=O)N2CCOCC2)CC1 ZINC000225823148 134355603 /nfs/dbraw/zinc/35/56/03/134355603.db2.gz GWHQDJBPKLVBTG-JTQLQIEISA-N 0 0 242.319 0.531 10 0 BCAERN CCC[C@H](C(=O)OCC)N1CCO[C@@H](CO)C1 ZINC000226816197 134369731 /nfs/dbraw/zinc/36/97/31/134369731.db2.gz CYXJSPYBUZSYGN-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN CC(C)[C@@H]1C[C@H]1C(=O)NC[C@@H]1CN(C)CCO1 ZINC000185198676 134372724 /nfs/dbraw/zinc/37/27/24/134372724.db2.gz FJBZFIXYCQYIDM-GRYCIOLGSA-N 0 0 240.347 0.725 10 0 BCAERN C[C@H](NC(=O)c1ccccc1N)c1nc[nH]n1 ZINC000227426036 134380161 /nfs/dbraw/zinc/38/01/61/134380161.db2.gz MWNWOCHSUWRQNC-ZETCQYMHSA-N 0 0 231.259 0.878 10 0 BCAERN CCCCOC[C@H](O)CN1CCO[C@@H](C)C1 ZINC000227905341 134399091 /nfs/dbraw/zinc/39/90/91/134399091.db2.gz RKWHHOBKWPFMEL-NWDGAFQWSA-N 0 0 231.336 0.885 10 0 BCAERN COCCC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188478650 134525730 /nfs/dbraw/zinc/52/57/30/134525730.db2.gz XYMKIQIGHKGEMY-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H]1CCC[C@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000230709714 134533817 /nfs/dbraw/zinc/53/38/17/134533817.db2.gz XUNIBBIPSGIOHB-UTLUCORTSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)Cc1cccnc1 ZINC000188869295 134538646 /nfs/dbraw/zinc/53/86/46/134538646.db2.gz PTHIIWHBAFBKCL-JTQLQIEISA-N 0 0 247.298 0.361 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCCCOCCO ZINC000190100016 134555737 /nfs/dbraw/zinc/55/57/37/134555737.db2.gz BLTUCAOERGRVQS-WDEREUQCSA-N 0 0 245.319 0.317 10 0 BCAERN COCCOCC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000085982623 134560692 /nfs/dbraw/zinc/56/06/92/134560692.db2.gz SXYHCLYNLNYBQH-QWRGUYRKSA-N 0 0 245.319 0.317 10 0 BCAERN CCN(CC(N)=O)C(=O)[C@H]1CCCO[C@@H]1C ZINC000190897988 134564806 /nfs/dbraw/zinc/56/48/06/134564806.db2.gz LBCRHFVWMWKDJS-BDAKNGLRSA-N 0 0 228.292 0.135 10 0 BCAERN CCCNC(=O)CNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000191249422 134570635 /nfs/dbraw/zinc/57/06/35/134570635.db2.gz KECVKUAUFZIGRW-NXEZZACHSA-N 0 0 242.319 0.444 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1CCOC1 ZINC000130838278 134624213 /nfs/dbraw/zinc/62/42/13/134624213.db2.gz PLFXUFQQBWLCNG-KXUCPTDWSA-N 0 0 213.277 0.659 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000048727661 134624451 /nfs/dbraw/zinc/62/44/51/134624451.db2.gz DOHOLVJZLXSAGG-BDAKNGLRSA-N 0 0 248.348 0.517 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000048727660 134624588 /nfs/dbraw/zinc/62/45/88/134624588.db2.gz DOHOLVJZLXSAGG-DTWKUNHWSA-N 0 0 248.348 0.517 10 0 BCAERN O=C([C@H]1CCOC1)N1CCC[C@H]1CCCO ZINC000052760490 134710205 /nfs/dbraw/zinc/71/02/05/134710205.db2.gz FVCILGJYIVPUSQ-QWRGUYRKSA-N 0 0 227.304 0.786 10 0 BCAERN O=C([C@@H]1COCCN1)N1CCC2(CCC2)C1 ZINC000237958591 134847585 /nfs/dbraw/zinc/84/75/85/134847585.db2.gz YZZHOTJAQUWTDZ-JTQLQIEISA-N 0 0 224.304 0.377 10 0 BCAERN CO[C@H](C)C[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000248428682 135009302 /nfs/dbraw/zinc/00/93/02/135009302.db2.gz PGDZNVSLYPYPAW-VXGBXAGGSA-N 0 0 228.336 0.428 10 0 BCAERN OC[C@@H](O)CSCC1CCOCC1 ZINC000086660961 135093068 /nfs/dbraw/zinc/09/30/68/135093068.db2.gz OHPMFQQSUHOPKX-SECBINFHSA-N 0 0 206.307 0.499 10 0 BCAERN CCn1cc([C@H]2CN(C[C@H](C)O)CCO2)cn1 ZINC000249632759 135042337 /nfs/dbraw/zinc/04/23/37/135042337.db2.gz VSNFCEONNQXBJD-CMPLNLGQSA-N 0 0 239.319 0.657 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCOC1)[C@@H]1CCCO1 ZINC000249809036 135046014 /nfs/dbraw/zinc/04/60/14/135046014.db2.gz GZZCPIRTJANOBQ-GUBZILKMSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H](O)CN1CCN(CC(F)(F)F)C[C@H]1C ZINC000252321721 135088145 /nfs/dbraw/zinc/08/81/45/135088145.db2.gz UMJMTRGTPOVXIE-BDAKNGLRSA-N 0 0 240.269 0.936 10 0 BCAERN COC(=O)[C@H](SC[C@@H](O)CO)C1CC1 ZINC000086658908 135091812 /nfs/dbraw/zinc/09/18/12/135091812.db2.gz SBELRWCDMHFMKL-JGVFFNPUSA-N 0 0 220.290 0.024 10 0 BCAERN CCCc1noc(CSC[C@H](O)CO)n1 ZINC000086660929 135093118 /nfs/dbraw/zinc/09/31/18/135093118.db2.gz WZBTVCHJFBQORW-SSDOTTSWSA-N 0 0 232.305 0.609 10 0 BCAERN CCCCOCCSC[C@H](O)CO ZINC000086660680 135093441 /nfs/dbraw/zinc/09/34/41/135093441.db2.gz AJAFSPJLCCICTL-SECBINFHSA-N 0 0 208.323 0.890 10 0 BCAERN CCCCc1noc(CSC[C@@H](O)CO)n1 ZINC000086660920 135093633 /nfs/dbraw/zinc/09/36/33/135093633.db2.gz ASZWZHGIKYFEPI-QMMMGPOBSA-N 0 0 246.332 0.999 10 0 BCAERN CCCCOCCSC[C@@H](O)CO ZINC000086660681 135093638 /nfs/dbraw/zinc/09/36/38/135093638.db2.gz AJAFSPJLCCICTL-VIFPVBQESA-N 0 0 208.323 0.890 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCC(=O)NC1)[C@H]1CCCO1 ZINC000252672919 135096173 /nfs/dbraw/zinc/09/61/73/135096173.db2.gz FBAOUEFVVKJMMG-LPEHRKFASA-N 0 0 240.303 0.196 10 0 BCAERN CCOCCCN1CCO[C@H](CO)C1 ZINC000086831720 135097734 /nfs/dbraw/zinc/09/77/34/135097734.db2.gz VKLFBDQIQPPCEO-JTQLQIEISA-N 0 0 203.282 0.106 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2CCCCO2)CCO1 ZINC000086831592 135097783 /nfs/dbraw/zinc/09/77/83/135097783.db2.gz XWKQMIRTKBCHEP-QWRGUYRKSA-N 0 0 215.293 0.249 10 0 BCAERN CC1(C)CCN(C(=O)[C@@H]2COCCN2)C1 ZINC000087253555 135116153 /nfs/dbraw/zinc/11/61/53/135116153.db2.gz DCMKHBKUGHBBHV-VIFPVBQESA-N 0 0 212.293 0.233 10 0 BCAERN C[C@H](CO)NC(=O)[C@H]1CCCO[C@H]1C ZINC000253280847 135125357 /nfs/dbraw/zinc/12/53/57/135125357.db2.gz VYKBXPNHPUGSCN-VGMNWLOBSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](CO)NC(=O)[C@@H]1CCCO[C@H]1C ZINC000253280845 135125498 /nfs/dbraw/zinc/12/54/98/135125498.db2.gz VYKBXPNHPUGSCN-HRDYMLBCSA-N 0 0 201.266 0.299 10 0 BCAERN CCc1cc(=O)n2nc(N3CCOCC3)[nH]c2n1 ZINC000253534737 135127387 /nfs/dbraw/zinc/12/73/87/135127387.db2.gz PXAPHDGEMUETTC-UHFFFAOYSA-N 0 0 249.274 0.229 10 0 BCAERN C[C@H]1CSCCN1Cc1noc(CN)n1 ZINC000261537868 135174301 /nfs/dbraw/zinc/17/43/01/135174301.db2.gz WMYXZNLIGVGOMV-ZETCQYMHSA-N 0 0 228.321 0.466 10 0 BCAERN C[C@H]1CCCCN1Cc1noc(CN)n1 ZINC000261537644 135175146 /nfs/dbraw/zinc/17/51/46/135175146.db2.gz VYJNLJYEFMPGMI-QMMMGPOBSA-N 0 0 210.281 0.903 10 0 BCAERN CC[C@@H](C)CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000096474456 135184691 /nfs/dbraw/zinc/18/46/91/135184691.db2.gz MXGRIZCOGUVVQZ-BDAKNGLRSA-N 0 0 212.293 0.627 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCNCC1(F)F ZINC000261550858 135190253 /nfs/dbraw/zinc/19/02/53/135190253.db2.gz PTTIEKYTNNIQDF-PRJMDXOYSA-N 0 0 218.247 0.756 10 0 BCAERN O=C(NC1CCC1)[C@@H]1CCNCC1(F)F ZINC000261559426 135200638 /nfs/dbraw/zinc/20/06/38/135200638.db2.gz ZCKBAICMPIQZCO-QMMMGPOBSA-N 0 0 218.247 0.900 10 0 BCAERN Cc1cccc([C@H](C)NS(N)(=O)=O)c1 ZINC000163941727 135211720 /nfs/dbraw/zinc/21/17/20/135211720.db2.gz RYKOJUPERDEOFF-QMMMGPOBSA-N 0 0 214.290 0.849 10 0 BCAERN Cn1ccs/c1=N\C(=O)[C@@H](N)C(C)(C)C ZINC000163954488 135211793 /nfs/dbraw/zinc/21/17/93/135211793.db2.gz OCYYYMBOXLMXFI-DKDXYKCRSA-N 0 0 227.333 0.887 10 0 BCAERN Cc1cc(CN2CC(O)(C3CC3)C2)on1 ZINC000084377210 135215957 /nfs/dbraw/zinc/21/59/57/135215957.db2.gz NYNHGYMRJCKVDG-UHFFFAOYSA-N 0 0 208.261 0.940 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(C)CC(C)(C)O ZINC000164208241 135216491 /nfs/dbraw/zinc/21/64/91/135216491.db2.gz RMJAZFHRYPTHAK-BDAKNGLRSA-N 0 0 215.293 0.641 10 0 BCAERN NCC(F)(F)CNC(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000261589051 135230036 /nfs/dbraw/zinc/23/00/36/135230036.db2.gz SVXNZOIBHXPCKL-HTQZYQBOSA-N 0 0 218.247 0.743 10 0 BCAERN NCc1nc(CN2CCC3(CCC3)C2)no1 ZINC000261748283 135249874 /nfs/dbraw/zinc/24/98/74/135249874.db2.gz NCNSTGCTRAGYAB-UHFFFAOYSA-N 0 0 222.292 0.904 10 0 BCAERN C[C@H]1CCC[C@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261855568 135257698 /nfs/dbraw/zinc/25/76/98/135257698.db2.gz BRGDSSZMIRSYGZ-ZDCRXTMVSA-N 0 0 226.320 0.668 10 0 BCAERN CC[C@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261981326 135269215 /nfs/dbraw/zinc/26/92/15/135269215.db2.gz RRPBXGWLOKDQGL-VWYCJHECSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@H](NC(=O)[C@H]1NCCO[C@@H]1C)[C@H]1CCCO1 ZINC000262001482 135271458 /nfs/dbraw/zinc/27/14/58/135271458.db2.gz UOJXFTAWNHNJSY-ZDCRXTMVSA-N 0 0 242.319 0.047 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)C[C@@H](C)O1 ZINC000262165920 135282694 /nfs/dbraw/zinc/28/26/94/135282694.db2.gz HHQPSCRPMNAFDV-BDAKNGLRSA-N 0 0 240.307 0.528 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCc1cscn1 ZINC000262264753 135288617 /nfs/dbraw/zinc/28/86/17/135288617.db2.gz MLMHPXDEFCVTJJ-APPZFPTMSA-N 0 0 241.316 0.136 10 0 BCAERN O=C(N[C@@H]1CCCOCC1)[C@H]1CC(F)(F)CN1 ZINC000262972132 135325442 /nfs/dbraw/zinc/32/54/42/135325442.db2.gz LYRQWQUOIPIJCB-RKDXNWHRSA-N 0 0 248.273 0.669 10 0 BCAERN C[C@H](C(=O)N(C)C)[N@H+](C)CC1CC(O)C1 ZINC000084453658 135327834 /nfs/dbraw/zinc/32/78/34/135327834.db2.gz MHMCOPSFNYMJOT-XNWIYYODSA-N 0 0 214.309 0.166 10 0 BCAERN COC1CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1 ZINC000263031668 135328214 /nfs/dbraw/zinc/32/82/14/135328214.db2.gz RYPLJFAQORDRCU-VIFPVBQESA-N 0 0 248.273 0.621 10 0 BCAERN O=C(c1ccccn1)N1C[C@@H](F)C[C@H]1CO ZINC000334274103 135331901 /nfs/dbraw/zinc/33/19/01/135331901.db2.gz AUJIOCVFFZDGPR-IUCAKERBSA-N 0 0 224.235 0.627 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CC(F)(F)CN2)nn1C ZINC000263303423 135345288 /nfs/dbraw/zinc/34/52/88/135345288.db2.gz XJJQXVULKJBMNA-ZETCQYMHSA-N 0 0 244.245 0.664 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@H]1CCSC1 ZINC000343122071 135358351 /nfs/dbraw/zinc/35/83/51/135358351.db2.gz PCSOSNBBQQPZSZ-XHNCKOQMSA-N 0 0 230.333 0.969 10 0 BCAERN CCn1cc(NS(=O)(=O)N(C)C)ccc1=O ZINC000266003704 135363412 /nfs/dbraw/zinc/36/34/12/135363412.db2.gz FICNKPGAZJUXNH-UHFFFAOYSA-N 0 0 245.304 0.087 10 0 BCAERN NC(=O)[C@H]1CSCCN1C(=O)[C@H]1CCCO1 ZINC000334351545 135368955 /nfs/dbraw/zinc/36/89/55/135368955.db2.gz GPMOKSHVVVHHLX-HTQZYQBOSA-N 0 0 244.316 0.645 10 0 BCAERN C[C@@H]1CC(CN2C(=O)CNC2=O)C[C@@H](C)O1 ZINC000334365998 135373782 /nfs/dbraw/zinc/37/37/82/135373782.db2.gz IMKQZPCTSNBYNR-HTQZYQBOSA-N 0 0 226.276 0.742 10 0 BCAERN Cn1cc(Br)c(CNC2COC2)n1 ZINC000306764217 135378255 /nfs/dbraw/zinc/37/82/55/135378255.db2.gz ZEGRGDULWNNCMZ-UHFFFAOYSA-N 0 0 246.108 0.671 10 0 BCAERN Cn1cc(Cl)c(CNC2COC2)n1 ZINC000307438816 135388713 /nfs/dbraw/zinc/38/87/13/135388713.db2.gz URVDKYDLWKCFKR-UHFFFAOYSA-N 0 0 201.657 0.562 10 0 BCAERN CSCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000307409052 135389072 /nfs/dbraw/zinc/38/90/72/135389072.db2.gz GAFJUUGUHVWGLD-HTQZYQBOSA-N 0 0 203.307 0.579 10 0 BCAERN CC(C)NC(=O)N1CCn2ccnc2C1 ZINC000074902459 135390134 /nfs/dbraw/zinc/39/01/34/135390134.db2.gz ZSSZXVQPJMAAPA-UHFFFAOYSA-N 0 0 208.265 0.817 10 0 BCAERN CCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000074773135 135390668 /nfs/dbraw/zinc/39/06/68/135390668.db2.gz ATYZDDZADGPWDH-VIFPVBQESA-N 0 0 200.282 0.233 10 0 BCAERN CCCS(=O)(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077208224 135392294 /nfs/dbraw/zinc/39/22/94/135392294.db2.gz HXPJJXCQKBALLO-UWVGGRQHSA-N 0 0 235.349 0.867 10 0 BCAERN CC[C@H]1CCCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000079339729 135396507 /nfs/dbraw/zinc/39/65/07/135396507.db2.gz BSWNWFUKXLAZTG-UWVGGRQHSA-N 0 0 241.335 0.228 10 0 BCAERN CC1CC(NS(=O)(=O)CC2(C)COC2)C1 ZINC000334493113 135446556 /nfs/dbraw/zinc/44/65/56/135446556.db2.gz CKKDRXFKZYINGP-UHFFFAOYSA-N 0 0 233.333 0.741 10 0 BCAERN COC[C@@H](O)CN(C)c1ccc2nccnc2n1 ZINC000083420332 135448220 /nfs/dbraw/zinc/44/82/20/135448220.db2.gz HQLRUMOLYPAVDF-VIFPVBQESA-N 0 0 248.286 0.468 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC2(C)CC2)C1 ZINC000345338367 135471082 /nfs/dbraw/zinc/47/10/82/135471082.db2.gz YCXGQKGMNOPLGL-ZJUUUORDSA-N 0 0 227.304 0.785 10 0 BCAERN Nc1cccc(C(=O)N[C@H]2CCOC2)n1 ZINC000087789496 135513640 /nfs/dbraw/zinc/51/36/40/135513640.db2.gz PHXMYLXMNGHLBC-ZETCQYMHSA-N 0 0 207.233 0.183 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)CCC1CCC1 ZINC000091780546 135564791 /nfs/dbraw/zinc/56/47/91/135564791.db2.gz FLURDRJPSSMWLE-SNVBAGLBSA-N 0 0 240.303 0.279 10 0 BCAERN NC(=O)[C@H]1COCCN1CC1CCCC1 ZINC000092230510 135573961 /nfs/dbraw/zinc/57/39/61/135573961.db2.gz QWHNUYDEYACEJE-SNVBAGLBSA-N 0 0 212.293 0.363 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N(CC1CC1)CC1CC1 ZINC000096605208 135627142 /nfs/dbraw/zinc/62/71/42/135627142.db2.gz ADETYNNIVUJJSM-NSHDSACASA-N 0 0 236.315 0.771 10 0 BCAERN C[C@@H]1CC[C@H](C)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000097989075 135633022 /nfs/dbraw/zinc/63/30/22/135633022.db2.gz FLLWPMNVQGJVTR-KXUCPTDWSA-N 0 0 224.304 0.770 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCC[C@@H]1CO ZINC000231909790 135641036 /nfs/dbraw/zinc/64/10/36/135641036.db2.gz HOENOWKKGUFMQD-SECBINFHSA-N 0 0 246.270 0.326 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N1CC[C@H](F)C1 ZINC000334838454 135819593 /nfs/dbraw/zinc/81/95/93/135819593.db2.gz HVCPCBMQTPEXTC-DTWKUNHWSA-N 0 0 246.307 0.478 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCC1(CO)COC1 ZINC000345190773 135889881 /nfs/dbraw/zinc/88/98/81/135889881.db2.gz AOOACKLJTMHCLD-UWVGGRQHSA-N 0 0 227.304 0.548 10 0 BCAERN COCCOCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000150860868 397733566 /nfs/dbraw/zinc/73/35/66/397733566.db2.gz DBBBGGIONPGXCW-VHSXEESVSA-N 0 0 231.292 0.333 10 0 BCAERN COC[C@@H](C)C(=O)NCCNC(=O)C(C)(C)C ZINC000103389734 397779093 /nfs/dbraw/zinc/77/90/93/397779093.db2.gz VFSDUSHNWIBYOY-SECBINFHSA-N 0 0 244.335 0.547 10 0 BCAERN CCC[C@H](N=C(C)C)C(=O)N1CC(O)C1 ZINC000167752824 397803938 /nfs/dbraw/zinc/80/39/38/397803938.db2.gz FBSJESFSZUWJPY-JTQLQIEISA-N 0 0 212.293 0.839 10 0 BCAERN C[C@@H]1C[C@H](N2CN[C@@H](C)C2=O)CS1 ZINC000307010592 397967801 /nfs/dbraw/zinc/96/78/01/397967801.db2.gz JVQIDPBYMBNDKH-CSMHCCOUSA-N 0 0 200.307 0.658 10 0 BCAERN CCS(=O)(=O)c1cc[nH]c(=O)c1N ZINC000575500385 397967946 /nfs/dbraw/zinc/96/79/46/397967946.db2.gz RELMQCPTQMLXTJ-UHFFFAOYSA-N 0 0 202.235 0.163 10 0 BCAERN O=C([O-])[C@H]1CSC([C@H]2CCC[NH2+]C2)=N1 ZINC000259579239 397960478 /nfs/dbraw/zinc/96/04/78/397960478.db2.gz XALKQFWOLJXIHP-NKWVEPMBSA-N 0 0 214.290 0.585 10 0 BCAERN NC(=O)c1cccc(N)c1OC(F)F ZINC000149789083 397912494 /nfs/dbraw/zinc/91/24/94/397912494.db2.gz UXCIAFXCGFOUKL-UHFFFAOYSA-N 0 0 202.160 0.969 10 0 BCAERN CC(=O)Nc1ccc(NS(C)(=O)=O)cc1O ZINC000033606090 398012682 /nfs/dbraw/zinc/01/26/82/398012682.db2.gz SCOYNBXDYJRPSB-UHFFFAOYSA-N 0 0 244.272 0.722 10 0 BCAERN C[NH+](C)[C@@]1(CC(=O)[O-])CCOC1(C)C ZINC000307182803 398013793 /nfs/dbraw/zinc/01/37/93/398013793.db2.gz WFZODQDBHWCKLU-SNVBAGLBSA-N 0 0 201.266 0.960 10 0 BCAERN CC1(C2(NC(=O)[C@H]3CNC(=O)C3)CC2)CC1 ZINC000334739854 398028608 /nfs/dbraw/zinc/02/86/08/398028608.db2.gz FYRSNBFGGMYRTQ-MRVPVSSYSA-N 0 0 222.288 0.571 10 0 BCAERN CO[C@]1(C(=O)Nc2cc(C)[nH]n2)CCOC1 ZINC000276681396 398049077 /nfs/dbraw/zinc/04/90/77/398049077.db2.gz WRMLDUAKVDWJQA-SNVBAGLBSA-N 0 0 225.248 0.462 10 0 BCAERN COC1(CCNC(=O)[C@H]2CNC(=O)C2)CCC1 ZINC000383835640 398042252 /nfs/dbraw/zinc/04/22/52/398042252.db2.gz JPMOOXZGEJNWQB-SECBINFHSA-N 0 0 240.303 0.198 10 0 BCAERN COC(=O)[C@]1(C)N[C@H](C)Cc2nc[nH]c21 ZINC000584883731 397981311 /nfs/dbraw/zinc/98/13/11/397981311.db2.gz ADWRWKGBUKIRCV-LHLIQPBNSA-N 0 0 209.249 0.332 10 0 BCAERN Cc1ncc(C(=O)[C@]2(N)CCOC2)n1C ZINC000307120543 397981495 /nfs/dbraw/zinc/98/14/95/397981495.db2.gz HUJNFGKDUDAZLV-JTQLQIEISA-N 0 0 209.249 0.029 10 0 BCAERN CO[C@@H]1CCC[C@H]1[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000307120614 397981658 /nfs/dbraw/zinc/98/16/58/397981658.db2.gz IVSAQUKPGKLFAN-FXPVBKGRSA-N 0 0 213.277 0.866 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)[C@H](C)NC(N)=O)o1 ZINC000048935240 398050139 /nfs/dbraw/zinc/05/01/39/398050139.db2.gz GTYOJRRYOFLZQB-SFYZADRCSA-N 0 0 239.275 0.822 10 0 BCAERN CS(=O)(=O)CC[C@@H]1CCCC[C@@H]1O ZINC000043658387 398070171 /nfs/dbraw/zinc/07/01/71/398070171.db2.gz VMMOTYHVXQUKIV-IUCAKERBSA-N 0 0 206.307 0.972 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@@H]1CCCO1 ZINC000187628664 398093997 /nfs/dbraw/zinc/09/39/97/398093997.db2.gz CPMCTIRFQCWWPV-JOYOIKCWSA-N 0 0 241.287 0.720 10 0 BCAERN COC(=O)CC[NH2+]C1(C(=O)[O-])CCCC1 ZINC000041724955 398087398 /nfs/dbraw/zinc/08/73/98/398087398.db2.gz BAVBKLYVJODZOY-UHFFFAOYSA-N 0 0 215.249 0.537 10 0 BCAERN CCOC(=O)[C@@H]1CCCN(C(N)=O)CC1 ZINC000261027587 398118498 /nfs/dbraw/zinc/11/84/98/398118498.db2.gz ZIZMESUKZLFVOS-MRVPVSSYSA-N 0 0 214.265 0.730 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)CC(C)=O)C(=O)OC ZINC000034172147 171397627 /nfs/dbraw/zinc/39/76/27/171397627.db2.gz BLZZGLZKKHHTKI-XVKPBYJWSA-N 0 0 229.276 0.669 10 0 BCAERN Cc1nnccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000572006460 398129162 /nfs/dbraw/zinc/12/91/62/398129162.db2.gz ZJPYCOARFUECKV-SCZZXKLOSA-N 0 0 248.286 0.182 10 0 BCAERN CC(C)CNc1ccc(S(N)(=O)=O)cc1N ZINC000036926793 167016801 /nfs/dbraw/zinc/01/68/01/167016801.db2.gz COTNNVBJSYDVTM-UHFFFAOYSA-N 0 0 243.332 0.984 10 0 BCAERN CC(C)NC(=O)C[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062876628 167052941 /nfs/dbraw/zinc/05/29/41/167052941.db2.gz AVPYFXZHPJOTRX-GFCCVEGCSA-N 0 0 242.319 0.698 10 0 BCAERN COCCCNc1nccnc1N(C)C ZINC000302195651 174252559 /nfs/dbraw/zinc/25/25/59/174252559.db2.gz OMRPIRWNUMSHRI-UHFFFAOYSA-N 0 0 210.281 0.991 10 0 BCAERN CC(C)OC(=O)CN(C)CC(=O)N1CCCC1 ZINC000049900841 167159876 /nfs/dbraw/zinc/15/98/76/167159876.db2.gz QOHISRPLMFTPRX-UHFFFAOYSA-N 0 0 242.319 0.492 10 0 BCAERN CC(C)OCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337792206 167200183 /nfs/dbraw/zinc/20/01/83/167200183.db2.gz UGTWHNOFDBOJDB-NXEZZACHSA-N 0 0 242.319 0.585 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C(C)(C)C ZINC000074774544 487573660 /nfs/dbraw/zinc/57/36/60/487573660.db2.gz UDBLNZPKLHWIBZ-SNVBAGLBSA-N 0 0 228.336 0.822 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)c1ccncc1 ZINC000074774715 487573458 /nfs/dbraw/zinc/57/34/58/487573458.db2.gz MPGTZHWJPNQJHS-GFCCVEGCSA-N 0 0 249.314 0.484 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)C(C)(C)C(=O)[O-])C1 ZINC000215173014 409895539 /nfs/dbraw/zinc/89/55/39/409895539.db2.gz FKWWBWNRUKDONL-VIFPVBQESA-N 0 0 242.319 0.698 10 0 BCAERN Cc1cc(C)cc(CNC(=O)[C@@H]2COCCN2)c1 ZINC000662864291 409957129 /nfs/dbraw/zinc/95/71/29/409957129.db2.gz PEIHJIPDUVYYFI-ZDUSSCGKSA-N 0 0 248.326 0.908 10 0 BCAERN CO[C@H]1CCCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000662835230 409942504 /nfs/dbraw/zinc/94/25/04/409942504.db2.gz LONNJNGSCIXAOE-QWRGUYRKSA-N 0 0 242.319 0.002 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1COCCN1)c1ccccn1 ZINC000662843593 409948655 /nfs/dbraw/zinc/94/86/55/409948655.db2.gz TVNIAWRGUOYIJY-PWSUYJOCSA-N 0 0 249.314 0.290 10 0 BCAERN CN(Cc1cn[nH]c1)C[C@@H]1CN(C)CCO1 ZINC000674752377 487612151 /nfs/dbraw/zinc/61/21/51/487612151.db2.gz MVOVWNITSRMJOQ-NSHDSACASA-N 0 0 224.308 0.172 10 0 BCAERN CN(C)S(=O)(=O)N(C)c1nccs1 ZINC000074818138 410044050 /nfs/dbraw/zinc/04/40/50/410044050.db2.gz SSAGDBHEGMQAOJ-UHFFFAOYSA-N 0 0 221.307 0.386 10 0 BCAERN Cc1cn(C)nc1NC(=O)[C@H]1CC(F)(F)CN1 ZINC000662970611 410000251 /nfs/dbraw/zinc/00/02/51/410000251.db2.gz NBSIYRIAAIEUGP-SSDOTTSWSA-N 0 0 244.245 0.664 10 0 BCAERN Nc1cnc(NC[C@H]2CCC(=O)N2)s1 ZINC000226744558 410246865 /nfs/dbraw/zinc/24/68/65/410246865.db2.gz PGNPASGHAGNHIB-RXMQYKEDSA-N 0 0 212.278 0.416 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N(CC(=O)[O-])C(C)C ZINC000128982747 410364963 /nfs/dbraw/zinc/36/49/63/410364963.db2.gz OQCIQTZCTSNHEC-VIFPVBQESA-N 0 0 230.308 0.681 10 0 BCAERN CC(C)(C)OC(=O)N[C@]1(C)COC1=O ZINC000034585910 166668539 /nfs/dbraw/zinc/66/85/39/166668539.db2.gz SNASESRBLYEBRQ-SECBINFHSA-N 0 0 201.222 0.827 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](CCC[NH3+])C(=O)[O-] ZINC000071791308 166672258 /nfs/dbraw/zinc/67/22/58/166672258.db2.gz YBNDTDQOMDENAB-ZETCQYMHSA-N 0 0 217.265 0.768 10 0 BCAERN Cc1cnc(CN2CCOC[C@@H]2CO)o1 ZINC000661564399 410842312 /nfs/dbraw/zinc/84/23/12/410842312.db2.gz IDLWXXFSTAVTGO-VIFPVBQESA-N 0 0 212.249 0.176 10 0 BCAERN CC(C)CN(C)S(=O)(=O)c1cn(C)nc1N ZINC000037471569 166944034 /nfs/dbraw/zinc/94/40/34/166944034.db2.gz RAVSLSWNZZTCKD-UHFFFAOYSA-N 0 0 246.336 0.279 10 0 BCAERN N#Cc1cnnc(N[C@H]2CCCC[C@H]2CO)c1 ZINC000396952404 410890874 /nfs/dbraw/zinc/89/08/74/410890874.db2.gz CCYSFQFCMXPDDW-QWRGUYRKSA-N 0 0 232.287 1.311 10 0 BCAERN CC(C)NC(=O)CCn1cccc(N)c1=O ZINC000054048437 167046120 /nfs/dbraw/zinc/04/61/20/167046120.db2.gz FMDQCGPDNXTSQA-UHFFFAOYSA-N 0 0 223.276 0.345 10 0 BCAERN CC(C)NC(=O)[C@@H](C)Sc1nc(N)n[nH]1 ZINC000008491919 167081791 /nfs/dbraw/zinc/08/17/91/167081791.db2.gz QOVNFTTXIKVARQ-RXMQYKEDSA-N 0 0 229.309 0.392 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000054303120 167094902 /nfs/dbraw/zinc/09/49/02/167094902.db2.gz QMRVEVPNXXUVEH-SNVBAGLBSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)NCC(=O)c1c(O)cc(O)cc1O ZINC000039095994 167096966 /nfs/dbraw/zinc/09/69/66/167096966.db2.gz VDVNCCLROCXTRX-UHFFFAOYSA-N 0 0 225.244 0.984 10 0 BCAERN CC(C)NS(=O)(=O)c1ccc(CO)cc1 ZINC000049821429 167131145 /nfs/dbraw/zinc/13/11/45/167131145.db2.gz LUUIRLHBDPNNOT-UHFFFAOYSA-N 0 0 229.301 0.866 10 0 BCAERN CC(C)Oc1nc(N)nc2nccnc21 ZINC000038301994 167312181 /nfs/dbraw/zinc/31/21/81/167312181.db2.gz GCOXWJWUQJLHOI-UHFFFAOYSA-N 0 0 205.221 0.789 10 0 BCAERN CC(C)[C@@H](C)NC(=O)C(=O)Nc1cnn(C)c1 ZINC000152839797 167371074 /nfs/dbraw/zinc/37/10/74/167371074.db2.gz CCBZIGBVLZADSX-MRVPVSSYSA-N 0 0 238.291 0.519 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCNC(=O)CC1 ZINC000105075948 167375080 /nfs/dbraw/zinc/37/50/80/167375080.db2.gz XZXDPCUJTARTNS-SECBINFHSA-N 0 0 227.308 0.562 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1c[nH]nc1N ZINC000037471532 167383752 /nfs/dbraw/zinc/38/37/52/167383752.db2.gz VYLQDTMMPCBOBA-ZCFIWIBFSA-N 0 0 232.309 0.315 10 0 BCAERN CC(C)[C@@H](CNC(=O)CCCC(=O)[O-])[NH+](C)C ZINC000037792129 167399638 /nfs/dbraw/zinc/39/96/38/167399638.db2.gz GMXRWRLODHCJHA-SNVBAGLBSA-N 0 0 244.335 0.944 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110357294 411083208 /nfs/dbraw/zinc/08/32/08/411083208.db2.gz RMILVCXGWPTUTF-DTWKUNHWSA-N 0 0 210.277 0.381 10 0 BCAERN CN(Cc1ccsc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110347077 411084903 /nfs/dbraw/zinc/08/49/03/411084903.db2.gz COFNXYSYFFUDOC-SECBINFHSA-N 0 0 238.312 0.843 10 0 BCAERN CN1C(=O)N(C)[C@@](C)(c2ccccn2)C1=O ZINC000584615543 411170054 /nfs/dbraw/zinc/17/00/54/411170054.db2.gz VHFCTSNEZZNCIH-NSHDSACASA-N 0 0 219.244 0.821 10 0 BCAERN C[C@H](CNC(=O)[C@H]1C[C@H]1C)N1CCOCC1 ZINC000046269805 411188188 /nfs/dbraw/zinc/18/81/88/411188188.db2.gz OZNMLIIELIHRBV-MXWKQRLJSA-N 0 0 226.320 0.479 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCC[C@@H](O)C2)nc1 ZINC000128829303 411227233 /nfs/dbraw/zinc/22/72/33/411227233.db2.gz KATGRFYXGUEWFD-VHSXEESVSA-N 0 0 235.287 0.697 10 0 BCAERN CO[C@H](C)CN1CCO[C@@H](c2noc(C)n2)C1 ZINC000367805168 411228621 /nfs/dbraw/zinc/22/86/21/411228621.db2.gz WAJBBVYPOGTMQH-PSASIEDQSA-N 0 0 241.291 0.786 10 0 BCAERN Cc1cnn(CCNC(=O)C(C)(C)O)c1 ZINC000235802655 411230478 /nfs/dbraw/zinc/23/04/78/411230478.db2.gz RPTXBODQMSKFII-UHFFFAOYSA-N 0 0 211.265 0.079 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccc(N)nc2)C1 ZINC000616655354 411233064 /nfs/dbraw/zinc/23/30/64/411233064.db2.gz XTNXYHVGYIQQRC-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2c[nH]nc2N)C1 ZINC000616643661 411241486 /nfs/dbraw/zinc/24/14/86/411241486.db2.gz VKUAYOZAMVLCAW-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN Nc1n[nH]cc1[C@H]1CCCC[N@@H+]1CCO ZINC000616613795 411288856 /nfs/dbraw/zinc/28/88/56/411288856.db2.gz BDFVXGOOTSUJFH-SECBINFHSA-N 0 0 210.281 0.511 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000656551947 411297379 /nfs/dbraw/zinc/29/73/79/411297379.db2.gz JOTPKAIOACPVRS-BDAKNGLRSA-N 0 0 227.308 0.562 10 0 BCAERN O=C(c1ccccc1)N1C[C@@H](O)[C@H](F)C1 ZINC000575441544 411298139 /nfs/dbraw/zinc/29/81/39/411298139.db2.gz UEGJRIYNOMUURJ-NXEZZACHSA-N 0 0 209.220 0.841 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@@H]1CCNC1=O ZINC000660245561 411305181 /nfs/dbraw/zinc/30/51/81/411305181.db2.gz ATBQRQPUVQBQQH-JGVFFNPUSA-N 0 0 213.281 0.363 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1N ZINC000659328462 411357461 /nfs/dbraw/zinc/35/74/61/411357461.db2.gz GMDNVHDIKBMGLB-SNVBAGLBSA-N 0 0 233.271 0.196 10 0 BCAERN CC1=C(C(=O)N[C@H](C(N)=O)C(C)C)CCCO1 ZINC000132338073 168079396 /nfs/dbraw/zinc/07/93/96/168079396.db2.gz OPQRLXHTYRIOJU-JTQLQIEISA-N 0 0 240.303 0.697 10 0 BCAERN CC1=C(O)[C@@H](Cc2cccnc2)NC1=O ZINC000205935847 168087899 /nfs/dbraw/zinc/08/78/99/168087899.db2.gz JZPQBILVZIESPT-SECBINFHSA-N 0 0 204.229 0.955 10 0 BCAERN CC1=NS(=O)(=O)c2cc(N)ccc2N1 ZINC000005306588 168137272 /nfs/dbraw/zinc/13/72/72/168137272.db2.gz ZDSRQPZVMJWYBU-UHFFFAOYSA-N 0 0 211.246 0.801 10 0 BCAERN CC1=NS(=O)(=O)c2cccc(N)c2N1 ZINC000075620498 168137341 /nfs/dbraw/zinc/13/73/41/168137341.db2.gz SZHAGGAQHPDTNR-UHFFFAOYSA-N 0 0 211.246 0.801 10 0 BCAERN CC1CC(NC(=O)c2nn(C)cc2N)C1 ZINC000123282384 168145080 /nfs/dbraw/zinc/14/50/80/168145080.db2.gz ISYDUKQJMCZXOI-UHFFFAOYSA-N 0 0 208.265 0.531 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1CCC(C)CC1)C(=O)[O-] ZINC000035388356 168172314 /nfs/dbraw/zinc/17/23/14/168172314.db2.gz BRLXIVLQVNZJQN-VIFPVBQESA-N 0 0 228.292 0.308 10 0 BCAERN CC1CCN(C(=O)c2c[nH]nc2N)CC1 ZINC000009238179 168176459 /nfs/dbraw/zinc/17/64/59/168176459.db2.gz QLRCCCSZRFIZLJ-UHFFFAOYSA-N 0 0 208.265 0.864 10 0 BCAERN CCC(=O)N[C@@H]1CCc2nc(CC)nn2C1 ZINC000114869225 168238378 /nfs/dbraw/zinc/23/83/78/168238378.db2.gz MWOJONRPAGOXGY-MRVPVSSYSA-N 0 0 222.292 0.682 10 0 BCAERN CCC(C)(C)NC(=O)CN1CCN[C@H](C)C1=O ZINC000104138046 168290771 /nfs/dbraw/zinc/29/07/71/168290771.db2.gz GUANKUJYRHYJDI-SECBINFHSA-N 0 0 241.335 0.112 10 0 BCAERN CCC(C)(C)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000120553168 168292051 /nfs/dbraw/zinc/29/20/51/168292051.db2.gz PKPIZGFOANBBAK-SNVBAGLBSA-N 0 0 243.351 0.805 10 0 BCAERN CCC(C)(C)NC(=O)[C@H](C)N[C@H](C)C(=O)OC ZINC000049360572 168294957 /nfs/dbraw/zinc/29/49/57/168294957.db2.gz NLZGJEPXUPHZJU-DTWKUNHWSA-N 0 0 244.335 0.831 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@]12CCOC2=O ZINC000186535762 411410613 /nfs/dbraw/zinc/41/06/13/411410613.db2.gz FXMGNSUBXNHQJN-SKDRFNHKSA-N 0 0 241.287 0.577 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cccnc1N ZINC000616658603 411412691 /nfs/dbraw/zinc/41/26/91/411412691.db2.gz WFHMRECHHWNFEG-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN COC(=O)[C@H]1CNc2ccccc2N1CCO ZINC000616683771 411414869 /nfs/dbraw/zinc/41/48/69/411414869.db2.gz JHYQWPGPXUEOJO-LLVKDONJSA-N 0 0 236.271 0.452 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1CCn1ccnc1 ZINC000070618112 411431203 /nfs/dbraw/zinc/43/12/03/411431203.db2.gz BUACWKCNBYPRJA-LLVKDONJSA-N 0 0 223.276 0.822 10 0 BCAERN CCN(C[C@H]1CCOC1)C(=O)c1n[nH]cc1N ZINC000062811708 169899409 /nfs/dbraw/zinc/89/94/09/169899409.db2.gz SXROKXJVJGFAIQ-MRVPVSSYSA-N 0 0 238.291 0.491 10 0 BCAERN CNS(=O)(=O)Nc1cnc(Cl)cn1 ZINC000232113723 411449786 /nfs/dbraw/zinc/44/97/86/411449786.db2.gz PUVKVTSKVVPBGQ-UHFFFAOYSA-N 0 0 222.657 0.006 10 0 BCAERN CCN1CCO[C@H](CNCc2nc(C)c[nH]2)C1 ZINC000657353938 411474050 /nfs/dbraw/zinc/47/40/50/411474050.db2.gz XFHJUYUISCVOIS-LLVKDONJSA-N 0 0 238.335 0.528 10 0 BCAERN OC[C@H]1CN(CCO[C@H]2CC2(F)F)CCO1 ZINC000659997902 411523949 /nfs/dbraw/zinc/52/39/49/411523949.db2.gz FEIJNBVZOWOHJD-BDAKNGLRSA-N 0 0 237.246 0.104 10 0 BCAERN CN1CCC[C@@H]1C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000307067472 411465106 /nfs/dbraw/zinc/46/51/06/411465106.db2.gz KYPKRFPJGBAVKT-ZJUUUORDSA-N 0 0 212.293 0.630 10 0 BCAERN CC[N@@H+]1CC[C@@H](NS(=O)(=O)CC)C1 ZINC000334738151 170012480 /nfs/dbraw/zinc/01/24/80/170012480.db2.gz QIVSCPVSSNVFKO-MRVPVSSYSA-N 0 0 206.311 0.020 10 0 BCAERN CCN1C[C@H]([NH2+]Cc2cncn2C)[C@@H](C)C1 ZINC000336778137 170036433 /nfs/dbraw/zinc/03/64/33/170036433.db2.gz KLFJEDXVPZAUFD-JQWIXIFHSA-N 0 0 222.336 0.850 10 0 BCAERN CC[N@@H+]1C[C@H](O)c2cc(O)ccc2[C@@H]1C(=O)[O-] ZINC000005573641 170040863 /nfs/dbraw/zinc/04/08/63/170040863.db2.gz AEZYBASQRZFBDR-WDEREUQCSA-N 0 0 237.255 0.887 10 0 BCAERN CCNC(=O)C1CN(C(=O)[C@H]2CC[C@H](C)O2)C1 ZINC000119422284 170043510 /nfs/dbraw/zinc/04/35/10/170043510.db2.gz JQRZYVRJMIZQGK-WCBMZHEXSA-N 0 0 240.303 0.148 10 0 BCAERN O=C1NCC[C@H]1NCc1nc2c(s1)CCC2 ZINC000657523331 411541451 /nfs/dbraw/zinc/54/14/51/411541451.db2.gz GQLIFTCQWOPDKD-MRVPVSSYSA-N 0 0 237.328 0.610 10 0 BCAERN CCNC(=O)CCCC(=O)N[C@H]1C[C@@H]1C ZINC000104896572 170048786 /nfs/dbraw/zinc/04/87/86/170048786.db2.gz LOVDVDGOZMCUIE-IUCAKERBSA-N 0 0 212.293 0.817 10 0 BCAERN CCNC(=O)CC[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844000 170050339 /nfs/dbraw/zinc/05/03/39/170050339.db2.gz MIHVDHGZYMUJAM-UHFFFAOYSA-N 0 0 242.319 0.699 10 0 BCAERN CCNC(=O)CN(C)c1ccc(N)cn1 ZINC000049726902 170055449 /nfs/dbraw/zinc/05/54/49/170055449.db2.gz SELLDAFRPCTKCX-UHFFFAOYSA-N 0 0 208.265 0.236 10 0 BCAERN CCNC(=O)CN(CC)C(=O)N[C@H]1C[C@H]1C ZINC000103516649 170056107 /nfs/dbraw/zinc/05/61/07/170056107.db2.gz SWOHNYZEYWNKCW-BDAKNGLRSA-N 0 0 227.308 0.562 10 0 BCAERN CCNC(=O)CN1C(=O)c2ccc(N)cc2C1=O ZINC000019966068 170059010 /nfs/dbraw/zinc/05/90/10/170059010.db2.gz XAGNDLPRIOWDME-UHFFFAOYSA-N 0 0 247.254 0.001 10 0 BCAERN CCNC(=O)CNc1ccc(N)cc1F ZINC000036780238 170066371 /nfs/dbraw/zinc/06/63/71/170066371.db2.gz SNDQKJOKUHZNPJ-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CCNC(=O)COc1ccc(OC)cc1N ZINC000021964914 170067928 /nfs/dbraw/zinc/06/79/28/170067928.db2.gz RHCDRMGBURYXFF-UHFFFAOYSA-N 0 0 224.260 0.792 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)c1sccc1N ZINC000040304631 170088574 /nfs/dbraw/zinc/08/85/74/170088574.db2.gz SPJPBIOSLQDMMS-ZCFIWIBFSA-N 0 0 241.316 0.585 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ccc(N)nc1 ZINC000049193414 170088844 /nfs/dbraw/zinc/08/88/44/170088844.db2.gz RRKHWYHBIDMNTD-SSDOTTSWSA-N 0 0 208.265 0.600 10 0 BCAERN CCNC(=O)[C@@H](C)n1nc(C)c(N)c1C ZINC000020420520 170089925 /nfs/dbraw/zinc/08/99/25/170089925.db2.gz ABRPOBVCQDHRPX-MRVPVSSYSA-N 0 0 210.281 0.779 10 0 BCAERN CCNC(=O)[C@H](C)NCc1ccnc(C)n1 ZINC000038037970 170095132 /nfs/dbraw/zinc/09/51/32/170095132.db2.gz APCJPVWOEPKSBX-QMMMGPOBSA-N 0 0 222.292 0.399 10 0 BCAERN CCNC(=O)[P@@](=O)([O-])[C@H]([NH3+])C(C)C ZINC000028702429 170099181 /nfs/dbraw/zinc/09/91/81/170099181.db2.gz AVESTTNWLTUGEA-LURJTMIESA-N 0 0 208.198 0.927 10 0 BCAERN CCNC(=O)[P@@](=O)([O-])[C@@H]([NH3+])C(C)C ZINC000028702425 170099401 /nfs/dbraw/zinc/09/94/01/170099401.db2.gz AVESTTNWLTUGEA-ZCFIWIBFSA-N 0 0 208.198 0.927 10 0 BCAERN CCNC(=O)c1cc(NCCC(N)=O)ccn1 ZINC000036747453 170101185 /nfs/dbraw/zinc/10/11/85/170101185.db2.gz QSLOIPQPJUROMD-UHFFFAOYSA-N 0 0 236.275 0.119 10 0 BCAERN CCNC(=O)c1ccc(N)c(N[C@H](C)CO)c1 ZINC000109535757 170101590 /nfs/dbraw/zinc/10/15/90/170101590.db2.gz WNXMLFFNPGHCJU-MRVPVSSYSA-N 0 0 237.303 0.811 10 0 BCAERN CCNC(=O)n1nc(SC)nc1N ZINC000034203825 170105403 /nfs/dbraw/zinc/10/54/03/170105403.db2.gz HHORHVSXJFRXGN-UHFFFAOYSA-N 0 0 201.255 0.160 10 0 BCAERN CCNC(=O)c1nnn(Cc2ccccc2)c1N ZINC000082309613 170105651 /nfs/dbraw/zinc/10/56/51/170105651.db2.gz JGPRDOFHADOEFU-UHFFFAOYSA-N 0 0 245.286 0.658 10 0 BCAERN CC[NH2+]CCCNC(=O)N(CC(=O)[O-])C1CC1 ZINC000042305099 170112736 /nfs/dbraw/zinc/11/27/36/170112736.db2.gz ZDNYMCLLYLOEIR-UHFFFAOYSA-N 0 0 243.307 0.245 10 0 BCAERN CCN[C@@H](C(N)=O)c1cc(OC)ccc1OC ZINC000037869710 170138058 /nfs/dbraw/zinc/13/80/58/170138058.db2.gz JMFCXTSKQNQRQI-LLVKDONJSA-N 0 0 238.287 0.840 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N[C@@H](C(=O)[O-])C(C)(C)C ZINC000061273295 170139431 /nfs/dbraw/zinc/13/94/31/170139431.db2.gz WXBVTTHGQUOEQE-WPRPVWTQSA-N 0 0 244.335 0.990 10 0 BCAERN CCN[C@@H](c1cncnc1)c1cnccn1 ZINC000052887239 170149020 /nfs/dbraw/zinc/14/90/20/170149020.db2.gz NBPCBKWDYYVLCB-NSHDSACASA-N 0 0 215.260 0.966 10 0 BCAERN CCNc1cc(CN2CCNC(=O)C2)ccn1 ZINC000052716915 170171802 /nfs/dbraw/zinc/17/18/02/170171802.db2.gz RZAPZBXHZGWVRO-UHFFFAOYSA-N 0 0 234.303 0.445 10 0 BCAERN CCNc1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934020 170172623 /nfs/dbraw/zinc/17/26/23/170172623.db2.gz QXGJWPHUIZNRGM-UHFFFAOYSA-N 0 0 215.278 0.348 10 0 BCAERN CCNc1cc(Cn2ccc(=O)[nH]c2=O)ccn1 ZINC000052733233 170172879 /nfs/dbraw/zinc/17/28/79/170172879.db2.gz HGOHOJWNVBQWIC-UHFFFAOYSA-N 0 0 246.270 0.412 10 0 BCAERN CCNc1nc(Cl)nc(NC(C)=O)n1 ZINC000005853810 170177460 /nfs/dbraw/zinc/17/74/60/170177460.db2.gz PXIUCQKUBNRZIR-UHFFFAOYSA-N 0 0 215.644 0.915 10 0 BCAERN CCNc1nc2ncc(C(=O)OC)c(C)n2n1 ZINC000072416795 170177685 /nfs/dbraw/zinc/17/76/85/170177685.db2.gz YCBTUYKWHLQZMQ-UHFFFAOYSA-N 0 0 235.247 0.651 10 0 BCAERN CCNc1snnc1CN1CCC[C@H](O)C1 ZINC000050817172 170179350 /nfs/dbraw/zinc/17/93/50/170179350.db2.gz NBVGKYUYUPQISB-QMMMGPOBSA-N 0 0 242.348 0.927 10 0 BCAERN CCOC(=O)C(=O)c1ccnc(SC)n1 ZINC000063907164 170185072 /nfs/dbraw/zinc/18/50/72/170185072.db2.gz AYRGXSSFCYQEQF-UHFFFAOYSA-N 0 0 226.257 0.944 10 0 in-vitro BCAERN CCOC(=O)C1=C(C)NC(=S)NC1 ZINC000005195482 170191226 /nfs/dbraw/zinc/19/12/26/170191226.db2.gz ZOKVPLPKPIHCSJ-UHFFFAOYSA-N 0 0 200.263 0.301 10 0 BCAERN CCOC(=O)CCN(C)S(=O)(=O)C(F)F ZINC000041684532 170204447 /nfs/dbraw/zinc/20/44/47/170204447.db2.gz VKWZZUKBAXGDMN-UHFFFAOYSA-N 0 0 245.247 0.424 10 0 BCAERN CCOC(=O)CCNc1ccc2nncn2n1 ZINC000073737005 170209827 /nfs/dbraw/zinc/20/98/27/170209827.db2.gz SIZGXMHBNDOIHF-UHFFFAOYSA-N 0 0 235.247 0.489 10 0 BCAERN CCOC(=O)CCOc1cn[nH]c(=O)c1 ZINC000091369091 170210964 /nfs/dbraw/zinc/21/09/64/170210964.db2.gz OMIPSNJDCOWXSX-UHFFFAOYSA-N 0 0 212.205 0.102 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H](C)COC ZINC000103521063 170213207 /nfs/dbraw/zinc/21/32/07/170213207.db2.gz RUADEEXZWJYCEE-QMMMGPOBSA-N 0 0 217.265 0.290 10 0 BCAERN CCOC(=O)CN(C[C@@H](C)C(N)=O)C1CC1 ZINC000050064030 170217784 /nfs/dbraw/zinc/21/77/84/170217784.db2.gz RMLRWCFAHSZZQJ-MRVPVSSYSA-N 0 0 228.292 0.135 10 0 BCAERN CCOC(=O)CNCC1(C(=O)OCC)CC1 ZINC000095080484 170225713 /nfs/dbraw/zinc/22/57/13/170225713.db2.gz RQNLYJGREPSFHM-UHFFFAOYSA-N 0 0 229.276 0.482 10 0 BCAERN COc1c(CNC/C=C\CO)c(C)nn1C ZINC000657592210 411556440 /nfs/dbraw/zinc/55/64/40/411556440.db2.gz FTNNLMATTFZNLD-PLNGDYQASA-N 0 0 225.292 0.375 10 0 BCAERN CCOC(=O)CNc1ncnc2c1cnn2C ZINC000033582965 170228272 /nfs/dbraw/zinc/22/82/72/170228272.db2.gz GMGZKSUWFKHWRT-UHFFFAOYSA-N 0 0 235.247 0.338 10 0 BCAERN CCOC(=O)C[C@@H](NC(C)=O)C(=O)C1CC1 ZINC000261508161 170231282 /nfs/dbraw/zinc/23/12/82/170231282.db2.gz QDLYWNZMJDALLD-SECBINFHSA-N 0 0 227.260 0.423 10 0 BCAERN CCOC(=O)Cc1c[nH]c(=O)c(Cl)n1 ZINC000085221142 170235150 /nfs/dbraw/zinc/23/51/50/170235150.db2.gz OCVFRZCHZZMMBI-UHFFFAOYSA-N 0 0 216.624 0.529 10 0 BCAERN CCOC(=O)Cn1ccc(=O)c(O)c1C ZINC000034548704 170237507 /nfs/dbraw/zinc/23/75/07/170237507.db2.gz FLXGSVFXJCOFHW-UHFFFAOYSA-N 0 0 211.217 0.425 10 0 BCAERN CCOC(=O)N1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 ZINC000049478135 170240149 /nfs/dbraw/zinc/24/01/49/170240149.db2.gz NUBRGPQVHQSNMS-SECBINFHSA-N 0 0 244.291 0.481 10 0 BCAERN CCOC(=O)[C@@H](N)CC1CCOCC1 ZINC000061892993 170252440 /nfs/dbraw/zinc/25/24/40/170252440.db2.gz CUJOOWGVXUOQTN-VIFPVBQESA-N 0 0 201.266 0.694 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1nc(C)cs1 ZINC000044356380 170253272 /nfs/dbraw/zinc/25/32/72/170253272.db2.gz URQBZAZAKLFBTR-ZETCQYMHSA-N 0 0 214.290 0.884 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccnc(C)n1 ZINC000061892987 170253475 /nfs/dbraw/zinc/25/34/75/170253475.db2.gz IHUPXPRCCCLNFL-VIFPVBQESA-N 0 0 209.249 0.218 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccc(OC)nc1 ZINC000044343430 170253712 /nfs/dbraw/zinc/25/37/12/170253712.db2.gz MZKJCEWARDTJCV-VIFPVBQESA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccnn1CC ZINC000044343643 170254282 /nfs/dbraw/zinc/25/42/82/170254282.db2.gz VMYNNIGEPCEHEM-VIFPVBQESA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@@H]1CC(=O)CN1C(=O)OCC ZINC000002036262 170257053 /nfs/dbraw/zinc/25/70/53/170257053.db2.gz YNWLPGFCWNWIAV-QMMMGPOBSA-N 0 0 229.232 0.349 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCOC1 ZINC000042715968 170257775 /nfs/dbraw/zinc/25/77/75/170257775.db2.gz XMDPIUMHYNUJIE-UWVGGRQHSA-N 0 0 241.287 0.577 10 0 BCAERN CCOC(=O)[C@@H]1CN(CC(C)C)C(=O)C1=O ZINC000004352990 170259124 /nfs/dbraw/zinc/25/91/24/170259124.db2.gz XPKROLUUNMZALC-MRVPVSSYSA-N 0 0 227.260 0.233 10 0 BCAERN CCOC(=O)[C@@](C)(N)COCC1CCOCC1 ZINC000052170482 170260312 /nfs/dbraw/zinc/26/03/12/170260312.db2.gz YRXGPSWMPJGXHC-LBPRGKRZSA-N 0 0 245.319 0.710 10 0 BCAERN CCOC(=O)[C@@H]1c2ccncc2N[C@H]1O ZINC000148529368 170260602 /nfs/dbraw/zinc/26/06/02/170260602.db2.gz CHIGAKZVLUGUOO-BDAKNGLRSA-N 0 0 208.217 0.472 10 0 BCAERN CCOC(=O)[C@@]1(NC[C@H]2CCCO2)CCOC1 ZINC000104056618 170263344 /nfs/dbraw/zinc/26/33/44/170263344.db2.gz WHKHBJSYFWRVCX-ZYHUDNBSSA-N 0 0 243.303 0.477 10 0 BCAERN CCOC(=O)[C@@]12C=CC(=O)N[C@]1(O)CCCC2 ZINC000095883954 170263574 /nfs/dbraw/zinc/26/35/74/170263574.db2.gz XPTURZQOXLSXHN-NEPJUHHUSA-N 0 0 239.271 0.485 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)c1cc(N)cn1C ZINC000049366896 170267231 /nfs/dbraw/zinc/26/72/31/170267231.db2.gz KZSHVCUIJBBSLK-ZETCQYMHSA-N 0 0 239.275 0.289 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)N[C@@H](C)C(C)C ZINC000049372432 170267386 /nfs/dbraw/zinc/26/73/86/170267386.db2.gz SDBUAPWUUOQRKX-UWVGGRQHSA-N 0 0 244.335 0.688 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@@H]1C ZINC000309972679 170268606 /nfs/dbraw/zinc/26/86/06/170268606.db2.gz QHPXDAGRYHXJFC-VGMNWLOBSA-N 0 0 228.292 0.195 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)OCC ZINC000014516367 170268718 /nfs/dbraw/zinc/26/87/18/170268718.db2.gz AYAHWQXUCZEGLE-YUMQZZPRSA-N 0 0 217.265 0.479 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)N1CCCC1 ZINC000049372698 170268762 /nfs/dbraw/zinc/26/87/62/170268762.db2.gz SNALQXCSRGHQIC-UWVGGRQHSA-N 0 0 242.319 0.539 10 0 BCAERN CCOC(=O)[C@H](C)Sc1nncn1N ZINC000001942638 170269097 /nfs/dbraw/zinc/26/90/97/170269097.db2.gz MOCJKZGGTQRMDF-YFKPBYRVSA-N 0 0 216.266 0.036 10 0 BCAERN CCOC(=O)[C@H](C)[C@@H](N)C(=O)OCC ZINC000031623603 170270016 /nfs/dbraw/zinc/27/00/16/170270016.db2.gz LKIOCESELMFMOE-RNFRBKRXSA-N 0 0 203.238 0.076 10 0 BCAERN CCOC(=O)[C@H](N)CCSCCOC ZINC000062596831 170274049 /nfs/dbraw/zinc/27/40/49/170274049.db2.gz VROOBBPUMMEHHA-MRVPVSSYSA-N 0 0 221.322 0.647 10 0 BCAERN CCOC(=O)[C@H](N)COCCOC(C)C ZINC000045504210 170274673 /nfs/dbraw/zinc/27/46/73/170274673.db2.gz JGLITPUJEYSRSK-SECBINFHSA-N 0 0 219.281 0.318 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cnn(C)c1C ZINC000044357783 170274831 /nfs/dbraw/zinc/27/48/31/170274831.db2.gz JNCVMSFXXWFGBE-SECBINFHSA-N 0 0 211.265 0.161 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccnn1CC ZINC000044343648 170274908 /nfs/dbraw/zinc/27/49/08/170274908.db2.gz VMYNNIGEPCEHEM-SECBINFHSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccc(C)cn1 ZINC000038805171 170275297 /nfs/dbraw/zinc/27/52/97/170275297.db2.gz AGHHAXCNFWCJCE-SNVBAGLBSA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cn(C)nc1C ZINC000044357790 170275749 /nfs/dbraw/zinc/27/57/49/170275749.db2.gz DXBCJLNLNPANGU-SECBINFHSA-N 0 0 211.265 0.161 10 0 BCAERN CCOC(=O)[C@H](O)Cc1nc(C)cs1 ZINC000076165133 170278145 /nfs/dbraw/zinc/27/81/45/170278145.db2.gz WUSQBBWVUNCIKB-SSDOTTSWSA-N 0 0 215.274 0.918 10 0 BCAERN CCOC(=O)[C@H]1CCCN1CC(C)(C)O ZINC000050064191 170281434 /nfs/dbraw/zinc/28/14/34/170281434.db2.gz YIQQZMPUAQSESC-SECBINFHSA-N 0 0 215.293 0.785 10 0 BCAERN CCOC(=O)[C@H]1CNCc2cn(C)nc21 ZINC000091305122 170282040 /nfs/dbraw/zinc/28/20/40/170282040.db2.gz XFPZNIJRWXIUAK-QMMMGPOBSA-N 0 0 209.249 0.170 10 0 BCAERN CCOC(=O)[C@H]1CNc2ncccc2O1 ZINC000095756242 170282212 /nfs/dbraw/zinc/28/22/12/170282212.db2.gz QMVMMRMTEPICFX-MRVPVSSYSA-N 0 0 208.217 0.818 10 0 BCAERN CCOC(=O)[C@]1(NC[C@H]2CCCO2)CCOC1 ZINC000104056614 170286339 /nfs/dbraw/zinc/28/63/39/170286339.db2.gz WHKHBJSYFWRVCX-PWSUYJOCSA-N 0 0 243.303 0.477 10 0 BCAERN CCOC(=O)c1c(NN)n[nH]c1C(C)C ZINC000075621673 170289034 /nfs/dbraw/zinc/28/90/34/170289034.db2.gz NYAWNHQUFXKYLS-UHFFFAOYSA-N 0 0 212.253 0.995 10 0 BCAERN CCOC(=O)c1c[nH]c2c1CC(=O)NC2 ZINC000038974425 170289939 /nfs/dbraw/zinc/28/99/39/170289939.db2.gz OTTRLXNIJXAHTO-UHFFFAOYSA-N 0 0 208.217 0.364 10 0 BCAERN CCOC(=O)c1ccc(N[C@@H](C)C(N)=O)nc1 ZINC000035795793 170297166 /nfs/dbraw/zinc/29/71/66/170297166.db2.gz JXNROKBOXXBGDJ-ZETCQYMHSA-N 0 0 237.259 0.544 10 0 BCAERN CCOC(=O)c1cccc(NS(N)(=O)=O)c1 ZINC000039121628 170298509 /nfs/dbraw/zinc/29/85/09/170298509.db2.gz OHQFEEHCDAHVNF-UHFFFAOYSA-N 0 0 244.272 0.479 10 0 BCAERN CCOC(=O)c1cnc(NC#N)nc1C ZINC000039086939 170301547 /nfs/dbraw/zinc/30/15/47/170301547.db2.gz GMWDRXRILWFPOZ-UHFFFAOYSA-N 0 0 206.205 0.855 10 0 BCAERN CCOC(=O)c1cnc2ncccn2c1=O ZINC000005651804 170302085 /nfs/dbraw/zinc/30/20/85/170302085.db2.gz QOSJMIZCABBVTK-UHFFFAOYSA-N 0 0 219.200 0.266 10 0 BCAERN CCOC(=O)c1cnc2c(cnn2CC)c1NN ZINC000005956943 170302336 /nfs/dbraw/zinc/30/23/36/170302336.db2.gz GIUQZGSPZHJVEZ-UHFFFAOYSA-N 0 0 249.274 0.914 10 0 BCAERN CCOC(=O)c1nc(-c2cnc(C)cn2)n(C)n1 ZINC000103917768 170307024 /nfs/dbraw/zinc/30/70/24/170307024.db2.gz WJQXLYWQGPOXGZ-UHFFFAOYSA-N 0 0 247.258 0.757 10 0 BCAERN CCOC(=O)c1ncn(-c2ccon2)c1N ZINC000061684171 170309118 /nfs/dbraw/zinc/30/91/18/170309118.db2.gz KPQCQXOITJLXHM-UHFFFAOYSA-N 0 0 222.204 0.619 10 0 BCAERN CCOCC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000310333630 170351413 /nfs/dbraw/zinc/35/14/13/170351413.db2.gz KRUNKPQSFPWYPU-SECBINFHSA-N 0 0 242.319 0.301 10 0 BCAERN COC[C@H](C)Nc1ccc(N)c([N+](=O)[O-])n1 ZINC000381121405 411644326 /nfs/dbraw/zinc/64/43/26/411644326.db2.gz IQBNOTDMZJMMEE-LURJTMIESA-N 0 0 226.236 1.019 10 0 BCAERN COc1cc(CN2C[C@H](C)C[C@H](O)C2)on1 ZINC000660758207 411621329 /nfs/dbraw/zinc/62/13/29/411621329.db2.gz NJMSHUWRDWGFKS-BDAKNGLRSA-N 0 0 226.276 0.886 10 0 BCAERN COCc1nc(C)cc(N[C@@H]2C[C@H]2CO)n1 ZINC000381970310 411661283 /nfs/dbraw/zinc/66/12/83/411661283.db2.gz BRTPLJWOFFHRFO-DTWKUNHWSA-N 0 0 223.276 0.724 10 0 BCAERN COCc1nnc(NC[C@@H]2CCC[C@@H]2O)s1 ZINC000336712268 411662648 /nfs/dbraw/zinc/66/26/48/411662648.db2.gz SQZSTKGGZSBHAB-YUMQZZPRSA-N 0 0 243.332 1.257 10 0 BCAERN OCC[N@@H+]1CCC[C@H](Nc2cc[nH]n2)CC1 ZINC000616628835 411687583 /nfs/dbraw/zinc/68/75/83/411687583.db2.gz PVJCUCAIZYGMKU-JTQLQIEISA-N 0 0 224.308 0.668 10 0 BCAERN O[C@H]1CCC[C@@H](Nc2nccn3cnnc23)C1 ZINC000608368582 411696903 /nfs/dbraw/zinc/69/69/03/411696903.db2.gz MYQHXGRCLZQYSH-BDAKNGLRSA-N 0 0 233.275 0.840 10 0 BCAERN O[C@H]1CCC[C@H](Nc2nccn3cnnc23)C1 ZINC000608368584 411697432 /nfs/dbraw/zinc/69/74/32/411697432.db2.gz MYQHXGRCLZQYSH-IUCAKERBSA-N 0 0 233.275 0.840 10 0 BCAERN CCOc1cccc(CO)c1OCC(=O)NC ZINC000036672599 170580232 /nfs/dbraw/zinc/58/02/32/170580232.db2.gz CUIDCIKDOMAPJX-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CCCc1nccnc1NCC1(CO)COC1 ZINC000663734991 411735005 /nfs/dbraw/zinc/73/50/05/411735005.db2.gz SUMJXZJZRRTJAH-UHFFFAOYSA-N 0 0 237.303 0.850 10 0 BCAERN CCOc1ccccc1[C@@H]1NC(=O)NC1=O ZINC000049817664 170598333 /nfs/dbraw/zinc/59/83/33/170598333.db2.gz PZTBXVBUVJQBGO-VIFPVBQESA-N 0 0 220.228 0.966 10 0 BCAERN CCOc1nc(N[C@@H](C)C(=O)NC)ccc1N ZINC000042561151 170602824 /nfs/dbraw/zinc/60/28/24/170602824.db2.gz MYQOBAPSPVDSBU-ZETCQYMHSA-N 0 0 238.291 0.609 10 0 BCAERN CCS(=O)(=O)N1CCCC[C@@H]1CO ZINC000032011767 170614659 /nfs/dbraw/zinc/61/46/59/170614659.db2.gz MDUCUGZYYBPJHQ-MRVPVSSYSA-N 0 0 207.295 0.183 10 0 BCAERN Cc1nc(Cl)nc(N[C@H](C)CO)n1 ZINC000575492325 411760275 /nfs/dbraw/zinc/76/02/75/411760275.db2.gz BKSCVGZGVYOBJO-SCSAIBSYSA-N 0 0 202.645 0.626 10 0 BCAERN CCCc1nccnc1NC[C@@](C)(O)CO ZINC000663863205 411763464 /nfs/dbraw/zinc/76/34/64/411763464.db2.gz GQEGKEPDFULARU-LLVKDONJSA-N 0 0 225.292 0.584 10 0 BCAERN CCOC(=O)N1CC[C@H](c2c[nH]nc2N)C1 ZINC000616610180 411863888 /nfs/dbraw/zinc/86/38/88/411863888.db2.gz IMAICQLKMPPJIC-ZETCQYMHSA-N 0 0 224.264 0.938 10 0 BCAERN Cc1nc(C)c(CN2CCOC[C@@H]2CO)s1 ZINC000661566512 411804209 /nfs/dbraw/zinc/80/42/09/411804209.db2.gz VXWHAPYHJWHGFJ-JTQLQIEISA-N 0 0 242.344 0.953 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccnc(N)c1 ZINC000616610910 411866664 /nfs/dbraw/zinc/86/66/64/411866664.db2.gz ZRAHAEJTQDLJPV-VIFPVBQESA-N 0 0 241.316 0.760 10 0 BCAERN CC(=O)N1CCC[C@H](c2c[nH]nc2N)C1 ZINC000616620197 411854869 /nfs/dbraw/zinc/85/48/69/411854869.db2.gz HROUJOJHMWUAPJ-QMMMGPOBSA-N 0 0 208.265 0.718 10 0 BCAERN CC(=O)N1CC[C@@H](c2ccnc(N)c2)C1 ZINC000616612050 411855072 /nfs/dbraw/zinc/85/50/72/411855072.db2.gz MKTNGYGHPVODKY-SNVBAGLBSA-N 0 0 205.261 1.000 10 0 BCAERN CC[N@@H+]1CCCO[C@@H](n2ccc(N)n2)C1 ZINC000616652763 411855602 /nfs/dbraw/zinc/85/56/02/411855602.db2.gz JRWCLHADIWGBTA-SNVBAGLBSA-N 0 0 210.281 0.706 10 0 BCAERN CC(=O)N1CC[C@H](c2ccc(N)nc2)C1 ZINC000616612135 411856036 /nfs/dbraw/zinc/85/60/36/411856036.db2.gz MRCCBWXFCQYEQQ-JTQLQIEISA-N 0 0 205.261 1.000 10 0 BCAERN CCNC(=O)c1nc(N)sc1OC ZINC000584637010 411861323 /nfs/dbraw/zinc/86/13/23/411861323.db2.gz FUUUNUVHFMNNOX-UHFFFAOYSA-N 0 0 201.251 0.484 10 0 BCAERN CCOC(=O)N1CC[C@H](n2ccc(N)n2)C1 ZINC000616610749 411862386 /nfs/dbraw/zinc/86/23/86/411862386.db2.gz WZRKNHZPEUBNRB-QMMMGPOBSA-N 0 0 224.264 0.869 10 0 BCAERN CN1C[C@H](CNC(=O)NC2CCC2)CC1=O ZINC000664194351 411885940 /nfs/dbraw/zinc/88/59/40/411885940.db2.gz ZGYOOLVVUCFLAK-QMMMGPOBSA-N 0 0 225.292 0.316 10 0 BCAERN CC1=NN(c2ccc(N)nc2)C(=O)[C@@H]1F ZINC000584880392 411891436 /nfs/dbraw/zinc/89/14/36/411891436.db2.gz WTHNMRODNLSYOK-MRVPVSSYSA-N 0 0 208.196 0.724 10 0 BCAERN CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccccn1 ZINC000664269234 411905530 /nfs/dbraw/zinc/90/55/30/411905530.db2.gz YHFXIAGRZBSMPM-IUCAKERBSA-N 0 0 242.300 0.306 10 0 BCAERN COc1cc(COc2ccnc(N)n2)ccn1 ZINC000584643142 411906251 /nfs/dbraw/zinc/90/62/51/411906251.db2.gz VKOAGWQUESBDNC-UHFFFAOYSA-N 0 0 232.243 1.041 10 0 BCAERN C[C@H]1COC[C@]1(O)c1cnc(N)s1 ZINC000575531188 411930412 /nfs/dbraw/zinc/93/04/12/411930412.db2.gz NAIGMHHIYXPVRH-YLWLKBPMSA-N 0 0 200.263 0.579 10 0 BCAERN Nc1nc(-c2ccsn2)nc(=S)[nH]1 ZINC000575467718 411972004 /nfs/dbraw/zinc/97/20/04/411972004.db2.gz KELPPEKLUCICCL-UHFFFAOYSA-N 0 0 211.275 0.866 10 0 BCAERN Nc1nn([C@@H]2CCNC2=O)cc1Br ZINC000575567635 411978659 /nfs/dbraw/zinc/97/86/59/411978659.db2.gz ZGWOPFMVIVKNQW-RXMQYKEDSA-N 0 0 245.080 0.289 10 0 BCAERN CC[C@@H](NC(=O)c1nc(N)n[nH]1)C(C)C ZINC000055169446 170886925 /nfs/dbraw/zinc/88/69/25/170886925.db2.gz OYXKGQJSZOHMHP-ZCFIWIBFSA-N 0 0 211.269 0.551 10 0 BCAERN CC[C@@H](Nc1nn2cc(C)nc2s1)C(N)=O ZINC000292444911 170918168 /nfs/dbraw/zinc/91/81/68/170918168.db2.gz WFMHTNHFOOBHJE-ZCFIWIBFSA-N 0 0 239.304 0.775 10 0 BCAERN Nc1cc(NC(=O)C(F)(F)F)ccn1 ZINC000575526172 411946537 /nfs/dbraw/zinc/94/65/37/411946537.db2.gz PTZVCVVMYATDBQ-UHFFFAOYSA-N 0 0 205.139 1.165 10 0 BCAERN Nc1cc([C@H]2COCCN2CCO)ccn1 ZINC000616639029 411948494 /nfs/dbraw/zinc/94/84/94/411948494.db2.gz IBWVHAJYMGJWFZ-SNVBAGLBSA-N 0 0 223.276 0.029 10 0 BCAERN Nc1cc([C@H]2C[NH2+]CCN2C(=O)[O-])ccn1 ZINC000616636280 411950559 /nfs/dbraw/zinc/95/05/59/411950559.db2.gz HCIXVZKYVQXRLQ-MRVPVSSYSA-N 0 0 222.248 0.288 10 0 BCAERN CC[C@@H]1CCN(C(=O)C2=NNC(=O)CC2)C1 ZINC000157943879 171002584 /nfs/dbraw/zinc/00/25/84/171002584.db2.gz GPOKCRNNCKTTAZ-MRVPVSSYSA-N 0 0 223.276 0.511 10 0 BCAERN CC[C@@H]1CCN(C(=O)[C@@H](C)NC(N)=O)C1 ZINC000120952368 171004293 /nfs/dbraw/zinc/00/42/93/171004293.db2.gz IJLDKRMZEBTBFS-HTQZYQBOSA-N 0 0 213.281 0.302 10 0 BCAERN CC[C@@H]1CN(C(=O)N[C@@H](C)C(=O)[O-])CC[N@@H+]1C ZINC000104351643 171065992 /nfs/dbraw/zinc/06/59/92/171065992.db2.gz KHNIFEDQRISWRM-DTWKUNHWSA-N 0 0 243.307 0.195 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C)O2)C[C@H]1O ZINC000340805507 171067700 /nfs/dbraw/zinc/06/77/00/171067700.db2.gz UZXSLPNGRSOPRZ-ZDCRXTMVSA-N 0 0 227.304 0.783 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@]2(OC)CCOC2)C[C@@H]1O ZINC000353471134 171068636 /nfs/dbraw/zinc/06/86/36/171068636.db2.gz GHVJIOZXMWWQHX-JFGNBEQYSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1COCCN1c1c(N)c(C)nn1C ZINC000036322952 171107654 /nfs/dbraw/zinc/10/76/54/171107654.db2.gz XMTDEPWAGALVMB-SECBINFHSA-N 0 0 224.308 0.926 10 0 BCAERN CC[C@@H]1CO[C@@H](C)CN1C(=O)[C@H]1CNC(=O)C1 ZINC000110344319 171107821 /nfs/dbraw/zinc/10/78/21/171107821.db2.gz NQQDEMRXPKZCDZ-IVZWLZJFSA-N 0 0 240.303 0.148 10 0 BCAERN CC[C@@H]1C[C@@H](C)C2(C1)C(=O)NC(=O)NC2=O ZINC000005923433 171115282 /nfs/dbraw/zinc/11/52/82/171115282.db2.gz CLPHVPMJFDXEQG-RNFRBKRXSA-N 0 0 224.260 0.795 10 0 BCAERN CC[C@@H]1C[C@@H]1Nc1cncc(C(N)=O)n1 ZINC000301494207 171124367 /nfs/dbraw/zinc/12/43/67/171124367.db2.gz ANZYLNLXDMDJRZ-RQJHMYQMSA-N 0 0 206.249 0.786 10 0 BCAERN CC[C@@H]1C[C@H]1Nc1cncc(C(N)=O)n1 ZINC000301494206 171142191 /nfs/dbraw/zinc/14/21/91/171142191.db2.gz ANZYLNLXDMDJRZ-RNFRBKRXSA-N 0 0 206.249 0.786 10 0 BCAERN CC[C@@H]1C[C@](C[NH3+])(CC(=O)[O-])CCO1 ZINC000083283760 171143687 /nfs/dbraw/zinc/14/36/87/171143687.db2.gz GAJXGSRJPOQBPE-SCZZXKLOSA-N 0 0 201.266 0.995 10 0 BCAERN CC[C@@]1(C(=O)N(CC(=O)[O-])C(C)C)CC[NH2+]C1 ZINC000062898441 171194988 /nfs/dbraw/zinc/19/49/88/171194988.db2.gz UHXSEGZKLCKELX-GFCCVEGCSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@@](O)(c1nnc(N)o1)C(F)(F)F ZINC000066348001 171195073 /nfs/dbraw/zinc/19/50/73/171195073.db2.gz RKDSYMWBBAVWTJ-RXMQYKEDSA-N 0 0 211.143 0.812 10 0 BCAERN CC[C@@]1(c2ccccc2)NCC(=O)NC1=O ZINC000031475727 171215509 /nfs/dbraw/zinc/21/55/09/171215509.db2.gz ANPJDCDLXKNSPS-LBPRGKRZSA-N 0 0 218.256 0.538 10 0 in-man BCAERN CC[C@H](C(=O)[O-])[NH+]1CCC([NH+](C)C)CC1 ZINC000037374586 171235972 /nfs/dbraw/zinc/23/59/72/171235972.db2.gz FKPIPUIGEKBDGK-SNVBAGLBSA-N 0 0 214.309 0.876 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112647157 171255055 /nfs/dbraw/zinc/25/50/55/171255055.db2.gz PPMNZMPDNKLIRR-IUCAKERBSA-N 0 0 222.292 0.755 10 0 BCAERN CC[C@H](C)CN(C)C(=O)c1nonc1N ZINC000054420033 171273291 /nfs/dbraw/zinc/27/32/91/171273291.db2.gz SKUAKRUOEOUHSV-LURJTMIESA-N 0 0 212.253 0.770 10 0 BCAERN CC[C@H](C)N1C(=O)C[C@H]([NH2+]C(C)C)C1=O ZINC000102670373 171317393 /nfs/dbraw/zinc/31/73/93/171317393.db2.gz JOYHHRAVWDQLGH-IUCAKERBSA-N 0 0 212.293 0.910 10 0 BCAERN CC[C@H](C)[NH+]1CCN(C(=O)/C=C/C(=O)[O-])CC1 ZINC000055067604 171319332 /nfs/dbraw/zinc/31/93/32/171319332.db2.gz QRVUCDGVUIJXHT-YEZKRMTDSA-N 0 0 240.303 0.570 10 0 BCAERN CC[C@H](C)NC(=O)COc1cccnc1N ZINC000020483757 171327689 /nfs/dbraw/zinc/32/76/89/171327689.db2.gz ZJMOYRBMDUYDHO-QMMMGPOBSA-N 0 0 223.276 0.957 10 0 BCAERN CC[C@H](C)NC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019437476 171327700 /nfs/dbraw/zinc/32/77/00/171327700.db2.gz OQPIEKJGLDNLDN-BQBZGAKWSA-N 0 0 234.321 0.046 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1cc(N)cn1 ZINC000020420467 171332137 /nfs/dbraw/zinc/33/21/37/171332137.db2.gz TVQVUUTWNZLDJH-JGVFFNPUSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@]1(C)CC[NH2+]C1)C(=O)[O-] ZINC000062897802 171373316 /nfs/dbraw/zinc/37/33/16/171373316.db2.gz CQWSPIWYHYJQPJ-YGOYTEALSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@H](C)c1c(O)[nH]c(=S)[nH]c1=O ZINC000005599310 171380813 /nfs/dbraw/zinc/38/08/13/171380813.db2.gz NPJPORUORPNTHO-BYPYZUCNSA-N 0 0 200.263 0.591 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)C1=NNC(=O)CC1 ZINC000042414941 171386444 /nfs/dbraw/zinc/38/64/44/171386444.db2.gz QZJJCRNEERMDIF-YUMQZZPRSA-N 0 0 225.292 0.803 10 0 BCAERN CC[C@H](CCO)CNC(=O)[C@]1(OC)CCOC1 ZINC000356321329 171425195 /nfs/dbraw/zinc/42/51/95/171425195.db2.gz UDYGRWKULHLPLZ-PWSUYJOCSA-N 0 0 245.319 0.317 10 0 BCAERN CC(=O)N1CCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616620182 412155185 /nfs/dbraw/zinc/15/51/85/412155185.db2.gz OOILHWCCGTYGII-SECBINFHSA-N 0 0 208.265 0.833 10 0 BCAERN CC[C@H](Nc1nc(C)nc(C)c1F)C(N)=O ZINC000336738990 171552616 /nfs/dbraw/zinc/55/26/16/171552616.db2.gz OQURJASBIIKEON-ZETCQYMHSA-N 0 0 226.255 0.908 10 0 BCAERN Nc1cccnc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000132761835 412257095 /nfs/dbraw/zinc/25/70/95/412257095.db2.gz HQJMVCSROYCGCY-WPRPVWTQSA-N 0 0 235.287 0.555 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1cc(C#N)cnn1 ZINC000396959749 412273229 /nfs/dbraw/zinc/27/32/29/412273229.db2.gz FRCYOAPSBUVIQY-APPZFPTMSA-N 0 0 204.233 0.938 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)[C@@H](C)COC ZINC000106689487 171602238 /nfs/dbraw/zinc/60/22/38/171602238.db2.gz CZQQYJYLCLRRAM-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN NC(=O)N1CCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616620620 412289665 /nfs/dbraw/zinc/28/96/65/412289665.db2.gz RBKMSIKGNOFYQB-SSDOTTSWSA-N 0 0 209.253 0.365 10 0 BCAERN CN1CC(Nc2ccc(Br)nn2)C1 ZINC000575562739 412243935 /nfs/dbraw/zinc/24/39/35/412243935.db2.gz COCGOAQKVRZOBR-UHFFFAOYSA-N 0 0 243.108 0.965 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ccc(Br)nn1 ZINC000575556032 412249513 /nfs/dbraw/zinc/24/95/13/412249513.db2.gz FUOWYDWDIPUZCD-WDSKDSINSA-N 0 0 246.108 1.420 10 0 BCAERN CNc1nnc(S[C@H]2CC[C@H]2O)s1 ZINC000575593341 412322982 /nfs/dbraw/zinc/32/29/82/412322982.db2.gz BXZBJJHFLLVACW-UHNVWZDZSA-N 0 0 217.319 1.195 10 0 BCAERN CC(C)c1nccnc1NCCn1cncn1 ZINC000413122346 412323921 /nfs/dbraw/zinc/32/39/21/412323921.db2.gz JOFLESUFOYMGMQ-UHFFFAOYSA-N 0 0 232.291 1.304 10 0 BCAERN CC(C)c1nccnc1N[C@H]1CNC(=O)C1 ZINC000413243881 412324342 /nfs/dbraw/zinc/32/43/42/412324342.db2.gz WFOUOSAGJFUPHX-MRVPVSSYSA-N 0 0 220.276 0.900 10 0 BCAERN CC[C@@H](C)CCNC(=O)[C@H]1COCCN1 ZINC000662855592 412325580 /nfs/dbraw/zinc/32/55/80/412325580.db2.gz JOJSVDICBDOANF-NXEZZACHSA-N 0 0 214.309 0.527 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1COCCN1)c1cscn1 ZINC000662857037 412326447 /nfs/dbraw/zinc/32/64/47/412326447.db2.gz BZQWLRHOESVSEQ-SFYZADRCSA-N 0 0 241.316 0.309 10 0 BCAERN COC(=O)N1CCOC[C@@H](Nc2cc[nH]n2)C1 ZINC000616661921 412333405 /nfs/dbraw/zinc/33/34/05/412333405.db2.gz VRSAPYCIDYREDO-QMMMGPOBSA-N 0 0 240.263 0.289 10 0 BCAERN COC(=O)c1cnc(NC2CC2)c(Cl)n1 ZINC000584628226 412345463 /nfs/dbraw/zinc/34/54/63/412345463.db2.gz BQOISWBADMWTBC-UHFFFAOYSA-N 0 0 227.651 1.491 10 0 BCAERN CC(C)NC(=O)CNc1nccnc1C(C)C ZINC000349606298 412297987 /nfs/dbraw/zinc/29/79/87/412297987.db2.gz AVOSWWXDMPMDKI-UHFFFAOYSA-N 0 0 236.319 1.537 10 0 BCAERN CCc1c(C)nc(CS(C)(=O)=O)nc1N ZINC000052789402 171740844 /nfs/dbraw/zinc/74/08/44/171740844.db2.gz DUEBTAAWGYCIQI-UHFFFAOYSA-N 0 0 229.305 0.474 10 0 BCAERN CCc1nc(C)c(CC)c2n[nH]c(=O)n21 ZINC000045955824 171741053 /nfs/dbraw/zinc/74/10/53/171741053.db2.gz DVDMCQPFFGDIGA-UHFFFAOYSA-N 0 0 206.249 0.851 10 0 BCAERN C[NH2+][C@H](C)C(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000663281228 412409329 /nfs/dbraw/zinc/40/93/29/412409329.db2.gz FNDMEBUNOCFDOG-MRVPVSSYSA-N 0 0 230.308 0.554 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]1C[C@H]([NH3+])C1)C(=O)[O-] ZINC000663281272 412409409 /nfs/dbraw/zinc/40/94/09/412409409.db2.gz HTSFOMQMDVERBM-IWSPIJDZSA-N 0 0 228.292 0.483 10 0 BCAERN CCc1ccccc1NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000082548342 171886801 /nfs/dbraw/zinc/88/68/01/171886801.db2.gz XFBBYSSWSOCSPT-VIFPVBQESA-N 0 0 236.271 0.990 10 0 BCAERN CCc1cncc(OC2CC2)c1S(N)(=O)=O ZINC000095725408 171922298 /nfs/dbraw/zinc/92/22/98/171922298.db2.gz OGSLOYUAIVMPFK-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1noc(NC(=O)[C@@H]2[C@H]3CCCO[C@H]32)n1 ZINC000333060072 171941297 /nfs/dbraw/zinc/94/12/97/171941297.db2.gz IERMRSHODZVOGY-FTLITQJKSA-N 0 0 237.259 0.417 10 0 BCAERN CCc1nc2n(n1)CCC[C@H]2NC(=O)COC ZINC000088198284 172013371 /nfs/dbraw/zinc/01/33/71/172013371.db2.gz SUYCDZHCTDFASE-MRVPVSSYSA-N 0 0 238.291 0.438 10 0 BCAERN CCc1nc2nc(N)nc(N)c2nc1CC ZINC000005886945 172014949 /nfs/dbraw/zinc/01/49/49/172014949.db2.gz BUZKILZDXOORCH-UHFFFAOYSA-N 0 0 218.264 0.709 10 0 BCAERN CCc1ncc(CN2CCO[C@H](CO)C2)s1 ZINC000128398178 172016767 /nfs/dbraw/zinc/01/67/67/172016767.db2.gz OTAFQOJVLSBJOS-VIFPVBQESA-N 0 0 242.344 0.899 10 0 BCAERN CCc1ncc(S(N)(=O)=O)cc1OC1CC1 ZINC000095724364 172023668 /nfs/dbraw/zinc/02/36/68/172023668.db2.gz FCVNAUTZIPGUTK-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1nn(NC(=S)N(C)C)c(=S)n1N ZINC000028114151 172044950 /nfs/dbraw/zinc/04/49/50/172044950.db2.gz ITXAQRQLHSYWMJ-UHFFFAOYSA-N 0 0 246.365 0.080 10 0 BCAERN CCc1nnc(CN[C@@H](C)Cn2cccn2)n1C ZINC000264346353 172052452 /nfs/dbraw/zinc/05/24/52/172052452.db2.gz FMTSDKZWMRLJNV-JTQLQIEISA-N 0 0 248.334 0.752 10 0 BCAERN CCc1nnc(N[C@@H]2CCCNC2=O)nc1CC ZINC000097837273 172060201 /nfs/dbraw/zinc/06/02/01/172060201.db2.gz KQZXLNXVFNNTEP-SNVBAGLBSA-N 0 0 249.318 0.687 10 0 BCAERN CCc1nsc(NC[C@H](O)C(=O)OC)n1 ZINC000302155242 172106630 /nfs/dbraw/zinc/10/66/30/172106630.db2.gz MSHWCCJCBMJXRE-YFKPBYRVSA-N 0 0 231.277 0.046 10 0 BCAERN CCn1c(NN)nc2ccc(OC)cc2c1=O ZINC000026189469 172146764 /nfs/dbraw/zinc/14/67/64/172146764.db2.gz SZIKLYAOVJLCEH-UHFFFAOYSA-N 0 0 234.259 0.711 10 0 BCAERN CCn1cc(CN[C@@H](C)c2nncn2C)cn1 ZINC000050539826 172174788 /nfs/dbraw/zinc/17/47/88/172174788.db2.gz SMSZYJGMFQAJMR-VIFPVBQESA-N 0 0 234.307 0.882 10 0 BCAERN CCn1cc(CN[C@H]2CCS(=O)(=O)C2)cn1 ZINC000050539346 172175379 /nfs/dbraw/zinc/17/53/79/172175379.db2.gz HXWLYJYHRZCZNY-JTQLQIEISA-N 0 0 243.332 0.180 10 0 BCAERN CCn1cc(Cn2cccc(N)c2=O)cn1 ZINC000050539856 172178261 /nfs/dbraw/zinc/17/82/61/172178261.db2.gz PFJAUYPJVYXYHE-UHFFFAOYSA-N 0 0 218.260 0.695 10 0 BCAERN CCn1cc(N)cc1C(=O)N1CCOCC1 ZINC000036860821 172178873 /nfs/dbraw/zinc/17/88/73/172178873.db2.gz SXVJKFQEKPFCQD-UHFFFAOYSA-N 0 0 223.276 0.563 10 0 BCAERN CCn1cc(S(=O)(=O)N[C@H]2C[C@@H]2C)c(N)n1 ZINC000052272365 172192412 /nfs/dbraw/zinc/19/24/12/172192412.db2.gz ZACVPLIXJMJDPW-BQBZGAKWSA-N 0 0 244.320 0.172 10 0 BCAERN CCn1cc(S(=O)(=O)N[C@H]2C[C@H]2C)c(N)n1 ZINC000052272369 172193325 /nfs/dbraw/zinc/19/33/25/172193325.db2.gz ZACVPLIXJMJDPW-RQJHMYQMSA-N 0 0 244.320 0.172 10 0 BCAERN CCn1ncc(Cl)c1C[C@H]([NH3+])C(=O)[O-] ZINC000002537467 172255351 /nfs/dbraw/zinc/25/53/51/172255351.db2.gz PPHQVVPGMPMAPL-LURJTMIESA-N 0 0 217.656 0.511 10 0 BCAERN CCn1cc([C@H](N)c2ncccn2)cn1 ZINC000043469342 172199338 /nfs/dbraw/zinc/19/93/38/172199338.db2.gz OSTWRVGOPJECJU-VIFPVBQESA-N 0 0 203.249 0.741 10 0 BCAERN CCn1ccc(NC(=O)c2c(N)cnn2CC)n1 ZINC000002537338 172201580 /nfs/dbraw/zinc/20/15/80/172201580.db2.gz JTUGDDORHXHJOB-UHFFFAOYSA-N 0 0 248.290 0.954 10 0 BCAERN CCn1cccc1C(=O)N1CCNC(=O)CC1 ZINC000062099027 172202672 /nfs/dbraw/zinc/20/26/72/172202672.db2.gz VZQDCUPWQKKQQS-UHFFFAOYSA-N 0 0 235.287 0.470 10 0 BCAERN CCn1ccnc(-n2cc(N)cn2)c1=O ZINC000061769861 172211237 /nfs/dbraw/zinc/21/12/37/172211237.db2.gz DIWRGNAIOMMVRZ-UHFFFAOYSA-N 0 0 205.221 0.031 10 0 BCAERN CCn1ccnc1[C@@H](NC)c1cn[nH]c1 ZINC000062779831 172228978 /nfs/dbraw/zinc/22/89/78/172228978.db2.gz PJJHACWSHYOOJZ-VIFPVBQESA-N 0 0 205.265 0.935 10 0 BCAERN CCn1nnnc1I ZINC000166093029 172291628 /nfs/dbraw/zinc/29/16/28/172291628.db2.gz ZEJSYASQYGPZNY-UHFFFAOYSA-N 0 0 224.005 0.298 10 0 BCAERN CN(C(=O)C[NH2+]CCCC(=O)[O-])C1=CCCC1 ZINC000035423209 172309632 /nfs/dbraw/zinc/30/96/32/172309632.db2.gz QOZYSKGRWODLNJ-UHFFFAOYSA-N 0 0 240.303 0.967 10 0 BCAERN CN(C(=O)N1CCO[C@@H](CO)C1)C1CCCC1 ZINC000336461641 172316861 /nfs/dbraw/zinc/31/68/61/172316861.db2.gz DKRFPBVQKVFUQJ-LLVKDONJSA-N 0 0 242.319 0.674 10 0 BCAERN CN(C(=O)N1CCO[C@H](CO)C1)C1CCCC1 ZINC000336461642 172317520 /nfs/dbraw/zinc/31/75/20/172317520.db2.gz DKRFPBVQKVFUQJ-NSHDSACASA-N 0 0 242.319 0.674 10 0 BCAERN CN(C(=O)N(C)[C@@H]1COC[C@H]1O)C1CCCC1 ZINC000329068461 172317532 /nfs/dbraw/zinc/31/75/32/172317532.db2.gz MJQRZMSCUPFBLT-GHMZBOCLSA-N 0 0 242.319 0.672 10 0 BCAERN CN(C(=O)NC1CC1)c1ccncc1N ZINC000054456838 172317808 /nfs/dbraw/zinc/31/78/08/172317808.db2.gz MIMOIMAZHNJWMW-UHFFFAOYSA-N 0 0 206.249 0.972 10 0 BCAERN CN(C(=O)[C@@H]1CCCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150787 172326412 /nfs/dbraw/zinc/32/64/12/172326412.db2.gz KCCSODTYCMXYJR-QMMMGPOBSA-N 0 0 228.292 0.450 10 0 BCAERN CN(C(=O)[C@@H]1CCCO1)c1ccncc1N ZINC000042140373 172327839 /nfs/dbraw/zinc/32/78/39/172327839.db2.gz TZRBSWPWCCJLGK-JTQLQIEISA-N 0 0 221.260 0.806 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000110348011 172329228 /nfs/dbraw/zinc/32/92/28/172329228.db2.gz FVWVGQFOLKKWGP-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN CN(C(=O)[C@H]1CCCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150788 172332813 /nfs/dbraw/zinc/33/28/13/172332813.db2.gz KCCSODTYCMXYJR-MRVPVSSYSA-N 0 0 228.292 0.450 10 0 BCAERN CN(C(=O)c1nonc1N)[C@@H]1CCSC1 ZINC000054420035 172348353 /nfs/dbraw/zinc/34/83/53/172348353.db2.gz NBLNIMHVIHLHJX-RXMQYKEDSA-N 0 0 228.277 0.229 10 0 BCAERN CN(C)/C(=C\[N+](=O)[O-])NC[C@@H]1CCOC1 ZINC000098083793 172349873 /nfs/dbraw/zinc/34/98/73/172349873.db2.gz ABKFZBFPGVYBRV-HWPCKVLBSA-N 0 0 215.253 0.250 10 0 BCAERN CN(C)C(=O)CC[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027910 172357954 /nfs/dbraw/zinc/35/79/54/172357954.db2.gz JGHFSUVHERDEGR-SNVBAGLBSA-N 0 0 242.319 0.794 10 0 BCAERN CN(C)C(=O)CC[S@](=O)c1ccc(N)cc1 ZINC000042197494 172361144 /nfs/dbraw/zinc/36/11/44/172361144.db2.gz DFPZJBSCZCWTAY-MRXNPFEDSA-N 0 0 240.328 0.855 10 0 BCAERN CN(C)C(=O)CC[S@](=O)c1ccccc1N ZINC000042194641 172361974 /nfs/dbraw/zinc/36/19/74/172361974.db2.gz JSPRHPPWBKVXHZ-MRXNPFEDSA-N 0 0 240.328 0.855 10 0 BCAERN CN(C)C(=O)CN(C)c1ncccc1N ZINC000037270827 172363719 /nfs/dbraw/zinc/36/37/19/172363719.db2.gz FGUHQRRVTNGNMW-UHFFFAOYSA-N 0 0 208.265 0.188 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(CO)cc1F ZINC000037271262 172364160 /nfs/dbraw/zinc/36/41/60/172364160.db2.gz ZWQKBHGBZXDCFB-UHFFFAOYSA-N 0 0 240.278 0.842 10 0 BCAERN CN(C)C(=O)C[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070502250 172369599 /nfs/dbraw/zinc/36/95/99/172369599.db2.gz XLODAGIKOWUZGY-RKDXNWHRSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C)C(=O)CNc1cccc(F)c1N ZINC000037419587 172371878 /nfs/dbraw/zinc/37/18/78/172371878.db2.gz ARKKSOAKJOVHMN-UHFFFAOYSA-N 0 0 211.240 0.908 10 0 BCAERN CN(C)C(=O)COc1ccccc1C(N)=S ZINC000019436129 172372939 /nfs/dbraw/zinc/37/29/39/172372939.db2.gz UEMLUTSBKPBCIC-UHFFFAOYSA-N 0 0 238.312 0.788 10 0 BCAERN CN(C)C(=O)COc1ccc(F)cc1N ZINC000052064701 172373250 /nfs/dbraw/zinc/37/32/50/172373250.db2.gz JKFFEQFBNIOABS-UHFFFAOYSA-N 0 0 212.224 0.875 10 0 BCAERN CN(C)C(=O)NC[C@@H]1CCC[C@H](O)C1 ZINC000122802716 172379738 /nfs/dbraw/zinc/37/97/38/172379738.db2.gz YJHIBZPVFWPDFZ-BDAKNGLRSA-N 0 0 200.282 0.809 10 0 BCAERN CN(C)C(=O)N1CCC(O)(C(F)F)CC1 ZINC000132918481 172376694 /nfs/dbraw/zinc/37/66/94/172376694.db2.gz HHECGSVVMIYQRI-UHFFFAOYSA-N 0 0 222.235 0.760 10 0 BCAERN CN(C)C(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116227988 172378168 /nfs/dbraw/zinc/37/81/68/172378168.db2.gz LLZXYDAHYXPBEB-SECBINFHSA-N 0 0 222.292 0.891 10 0 BCAERN CN(C)C(=O)N[C@H](CO)Cc1ccccc1 ZINC000088330039 172380844 /nfs/dbraw/zinc/38/08/44/172380844.db2.gz DCGOGXXQTWUVSK-NSHDSACASA-N 0 0 222.288 0.861 10 0 BCAERN CN(C)C(=O)[C@H]1CC(=O)OC12CCCC2 ZINC000016844423 172386616 /nfs/dbraw/zinc/38/66/16/172386616.db2.gz VSVFLPHMMNOFFC-MRVPVSSYSA-N 0 0 211.261 0.951 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1c[nH]cn1 ZINC000179829059 172386693 /nfs/dbraw/zinc/38/66/93/172386693.db2.gz KXPHRLWUNBMUBV-SNVBAGLBSA-N 0 0 222.292 0.462 10 0 BCAERN CN(C)C(=O)c1ccccc1S(N)(=O)=O ZINC000022007457 172392489 /nfs/dbraw/zinc/39/24/89/172392489.db2.gz WVYHLTPSPMSWBE-UHFFFAOYSA-N 0 0 228.273 0.036 10 0 BCAERN CN(C1CCCC1)S(=O)(=O)c1c[nH]nc1N ZINC000037471560 172595878 /nfs/dbraw/zinc/59/58/78/172595878.db2.gz GJLPZBXSAMLWCZ-UHFFFAOYSA-N 0 0 244.320 0.555 10 0 BCAERN CN(CC(=O)[O-])C(=O)N1CCC([NH+](C)C)CC1 ZINC000036192947 172613550 /nfs/dbraw/zinc/61/35/50/172613550.db2.gz MAWVHKOHPGTEBO-UHFFFAOYSA-N 0 0 243.307 0.149 10 0 BCAERN CN(CC(N)=O)C(=O)c1cccc2c1NCCC2 ZINC000050957685 172635760 /nfs/dbraw/zinc/63/57/60/172635760.db2.gz SPNUXIVNSOHRCG-UHFFFAOYSA-N 0 0 247.298 0.602 10 0 BCAERN CN(CC1CCC1)S(=O)(=O)c1c[nH]nc1N ZINC000061455303 172657249 /nfs/dbraw/zinc/65/72/49/172657249.db2.gz YJGHASXZCZZCPC-UHFFFAOYSA-N 0 0 244.320 0.413 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)[C@]1(C)CC[NH2+]C1 ZINC000062898145 172689045 /nfs/dbraw/zinc/68/90/45/172689045.db2.gz PFRGCIKXBSYCHH-LLVKDONJSA-N 0 0 228.292 0.309 10 0 BCAERN CN(CCOCC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000122353896 172764300 /nfs/dbraw/zinc/76/43/00/172764300.db2.gz RFHVZGDLHBMKNF-SNVBAGLBSA-N 0 0 240.303 0.008 10 0 BCAERN CN(C[C@H]1CCCCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361529 172827672 /nfs/dbraw/zinc/82/76/72/172827672.db2.gz GZKUKPCFMNXHBJ-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN CN(Cc1cccnc1)C(=O)C1=NNC(=O)CC1 ZINC000035127352 172882652 /nfs/dbraw/zinc/88/26/52/172882652.db2.gz FMPXPZMXLTYHJA-UHFFFAOYSA-N 0 0 246.270 0.306 10 0 BCAERN CN1C(=O)C[C@@H](C(N)=O)[C@H]1c1ccc(F)cc1 ZINC000122645177 172963699 /nfs/dbraw/zinc/96/36/99/172963699.db2.gz DYEAQJOZDZDJRJ-MWLCHTKSSA-N 0 0 236.246 0.830 10 0 BCAERN CN1C(=O)C[C@H](Sc2ncccc2N)C1=O ZINC000102671811 172966626 /nfs/dbraw/zinc/96/66/26/172966626.db2.gz YSCGBQXTKJEXFM-ZETCQYMHSA-N 0 0 237.284 0.513 10 0 BCAERN CN1C(=O)c2ccc(NC=O)cc2C1=O ZINC000086511554 172973286 /nfs/dbraw/zinc/97/32/86/172973286.db2.gz BCYJIXWDCXYOJL-UHFFFAOYSA-N 0 0 204.185 0.481 10 0 BCAERN CN1CCC[N@H+](C[C@]2(C(=O)[O-])CCOC2)CC1 ZINC000051287198 173016288 /nfs/dbraw/zinc/01/62/88/173016288.db2.gz GTSBNIPQACVCIL-GFCCVEGCSA-N 0 0 242.319 0.115 10 0 BCAERN C[N@@H+]1CCC[C@@H](NC(=O)C2(C(=O)[O-])CC2)C1 ZINC000050291365 173021020 /nfs/dbraw/zinc/02/10/20/173021020.db2.gz BQKUDZBGTIRXGA-MRVPVSSYSA-N 0 0 226.276 0.062 10 0 BCAERN CN1CCN(NCc2ccccc2)CC1 ZINC000075423305 173092063 /nfs/dbraw/zinc/09/20/63/173092063.db2.gz FVFUMFMCXAYKMM-UHFFFAOYSA-N 0 0 205.305 0.939 10 0 BCAERN CN1CCN([C@@H]2COc3ccccc3[C@@H]2O)CC1 ZINC000044116503 173092238 /nfs/dbraw/zinc/09/22/38/173092238.db2.gz HZDZRBWKVPJKSQ-OCCSQVGLSA-N 0 0 248.326 0.728 10 0 BCAERN CN1CCN(NC[C@H](O)c2cccs2)CC1 ZINC000071697460 173092556 /nfs/dbraw/zinc/09/25/56/173092556.db2.gz JKJSTVXZLANLGM-JTQLQIEISA-N 0 0 241.360 0.534 10 0 BCAERN CN1CCN(NC[C@@H](O)c2cccs2)CC1 ZINC000071697462 173093564 /nfs/dbraw/zinc/09/35/64/173093564.db2.gz JKJSTVXZLANLGM-SNVBAGLBSA-N 0 0 241.360 0.534 10 0 BCAERN CN1CC[NH+]([C@]2(C(=O)[O-])CCSC2)CC1 ZINC000041841432 173093780 /nfs/dbraw/zinc/09/37/80/173093780.db2.gz UKMFBVHEPWWKSO-SNVBAGLBSA-N 0 0 230.333 0.194 10 0 BCAERN CN1CCN([C@H]2COc3ccccc3[C@@H]2O)CC1 ZINC000044116506 173095783 /nfs/dbraw/zinc/09/57/83/173095783.db2.gz HZDZRBWKVPJKSQ-JSGCOSHPSA-N 0 0 248.326 0.728 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C2=COCCC2)C1 ZINC000107577888 173101705 /nfs/dbraw/zinc/10/17/05/173101705.db2.gz JNWXTWIAFJOEBF-NSHDSACASA-N 0 0 240.303 0.128 10 0 BCAERN CN(CCC(=O)[O-])C(=O)NC[C@@H]1CC[N@H+](C)C1 ZINC000044364413 173116303 /nfs/dbraw/zinc/11/63/03/173116303.db2.gz ZOSRLUVYVJHSJF-VIFPVBQESA-N 0 0 243.307 0.054 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2ccc(C(=O)[O-])cn2)C1 ZINC000042549480 173125080 /nfs/dbraw/zinc/12/50/80/173125080.db2.gz UICKVPWYFCEXDI-SECBINFHSA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2nccnc2C(=O)[O-])C1 ZINC000054531255 173128500 /nfs/dbraw/zinc/12/85/00/173128500.db2.gz BKXNCVZMMYKQJF-SSDOTTSWSA-N 0 0 222.248 0.291 10 0 BCAERN CN1CC[C@@](N)(c2noc(C(F)(F)F)n2)C1 ZINC000061992025 173136648 /nfs/dbraw/zinc/13/66/48/173136648.db2.gz CUBWPTXNFKGZFY-ZETCQYMHSA-N 0 0 236.197 0.578 10 0 BCAERN C[N@@H+]1CC[C@H](C(=O)N(CCC(=O)[O-])C2CC2)C1 ZINC000037758595 173140686 /nfs/dbraw/zinc/14/06/86/173140686.db2.gz HHBMZOUGRVULNO-VIFPVBQESA-N 0 0 240.303 0.404 10 0 BCAERN C[N@@H+]1CC[C@H](CN2C[C@H](C(=O)[O-])CCC2=O)C1 ZINC000051603425 173145279 /nfs/dbraw/zinc/14/52/79/173145279.db2.gz PHHCMGUFQKDNNG-VHSXEESVSA-N 0 0 240.303 0.261 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2ccc(C(=O)[O-])cn2)C1 ZINC000042549477 173155089 /nfs/dbraw/zinc/15/50/89/173155089.db2.gz UICKVPWYFCEXDI-VIFPVBQESA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2ncccc2C(=O)[O-])C1 ZINC000042549483 173155955 /nfs/dbraw/zinc/15/59/55/173155955.db2.gz XUHXYAGRJAVTMD-QMMMGPOBSA-N 0 0 221.260 0.896 10 0 BCAERN CN1CC[C@](N)(c2noc(C(C)(C)C)n2)C1 ZINC000061992021 173163184 /nfs/dbraw/zinc/16/31/84/173163184.db2.gz VQQCPZHPOBUZNI-LLVKDONJSA-N 0 0 224.308 0.857 10 0 BCAERN CN1CCc2nc([C@@H]3COCCN3)sc2C1 ZINC000076136779 173173830 /nfs/dbraw/zinc/17/38/30/173173830.db2.gz OFZPEALVVQHIAC-VIFPVBQESA-N 0 0 239.344 0.792 10 0 BCAERN C[N@@H+]1C[C@H](NC(=O)OC(C)(C)C)C[C@H]1C(=O)[O-] ZINC000096904836 173193790 /nfs/dbraw/zinc/19/37/90/173193790.db2.gz AZGABNOEFBPTEM-SFYZADRCSA-N 0 0 244.291 0.668 10 0 BCAERN CNC(=O)C1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 ZINC000042489094 173223794 /nfs/dbraw/zinc/22/37/94/173223794.db2.gz ITVGWGOZSSKLSX-MRVPVSSYSA-N 0 0 228.292 0.165 10 0 BCAERN CNC(=O)CCNc1ccnc(Cl)n1 ZINC000051850268 173261302 /nfs/dbraw/zinc/26/13/02/173261302.db2.gz MVRFPUKKNNPQLU-UHFFFAOYSA-N 0 0 214.656 0.678 10 0 BCAERN CNC(=O)CCOC(=O)c1cc(N)cnc1C ZINC000051762331 173262224 /nfs/dbraw/zinc/26/22/24/173262224.db2.gz OTOOULAZKKXUTR-UHFFFAOYSA-N 0 0 237.259 0.265 10 0 BCAERN CNC(=O)CCn1c2ccc(N)cc2oc1=O ZINC000050225987 173264051 /nfs/dbraw/zinc/26/40/51/173264051.db2.gz PBTSTRQXKVGBAL-UHFFFAOYSA-N 0 0 235.243 0.313 10 0 BCAERN CNC(=O)CN(C)C(=O)Cc1ccccc1N ZINC000037269954 173264843 /nfs/dbraw/zinc/26/48/43/173264843.db2.gz PHQNOHHGEYLQIS-UHFFFAOYSA-N 0 0 235.287 0.016 10 0 BCAERN CNC(=O)CN(C)C(=O)CCc1cccc(N)c1 ZINC000037269444 173265128 /nfs/dbraw/zinc/26/51/28/173265128.db2.gz NAKMSPUEBKFDTK-UHFFFAOYSA-N 0 0 249.314 0.406 10 0 BCAERN CNC(=O)CN(C)C(=O)c1cc(N)ccc1F ZINC000035651547 173266187 /nfs/dbraw/zinc/26/61/87/173266187.db2.gz VGCKUKVBGTVLOK-UHFFFAOYSA-N 0 0 239.250 0.226 10 0 BCAERN CNC(=O)CN(C)C(=O)c1c(C)cccc1N ZINC000037269945 173266276 /nfs/dbraw/zinc/26/62/76/173266276.db2.gz JKPPPTITSQMPPK-UHFFFAOYSA-N 0 0 235.287 0.395 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc2c[nH]nc2c1 ZINC000060393184 173267893 /nfs/dbraw/zinc/26/78/93/173267893.db2.gz NLQSFRTWNBAZTL-UHFFFAOYSA-N 0 0 246.270 0.381 10 0 BCAERN CNC(=O)CN1CCC[C@@H](n2cc(C)cn2)C1 ZINC000105923665 173273710 /nfs/dbraw/zinc/27/37/10/173273710.db2.gz PXQUDUNILRCBLH-LLVKDONJSA-N 0 0 236.319 0.574 10 0 BCAERN CNC(=O)CN1CCCC[C@H]1c1cn[nH]c1 ZINC000121810624 173274259 /nfs/dbraw/zinc/27/42/59/173274259.db2.gz NHJXZNDUAOFAAP-JTQLQIEISA-N 0 0 222.292 0.683 10 0 BCAERN CNC(=O)CNC(=O)c1cccc2c1NCCC2 ZINC000050957661 173276596 /nfs/dbraw/zinc/27/65/96/173276596.db2.gz XTLUIWYYZYTCQT-UHFFFAOYSA-N 0 0 247.298 0.521 10 0 BCAERN CNC(=O)CNc1cc(OC)cc(OC)c1 ZINC000020046150 173278611 /nfs/dbraw/zinc/27/86/11/173278611.db2.gz ABOTYFXXWBIJNP-UHFFFAOYSA-N 0 0 224.260 0.862 10 0 BCAERN CNC(=O)COC(=O)c1cccc(N)c1 ZINC000041041902 173278882 /nfs/dbraw/zinc/27/88/82/173278882.db2.gz NHDVRSFYSIBYIX-UHFFFAOYSA-N 0 0 208.217 0.172 10 0 BCAERN CNC(=O)Cn1c(C)[nH+]c2cc(N)ccc21 ZINC000052852490 173284084 /nfs/dbraw/zinc/28/40/84/173284084.db2.gz SBILZAGPEQNLMH-UHFFFAOYSA-N 0 0 218.260 0.673 10 0 BCAERN CNC(=O)N1CCc2nc(N)sc2C1 ZINC000034078782 173285812 /nfs/dbraw/zinc/28/58/12/173285812.db2.gz TXUMSQQVODPYPO-UHFFFAOYSA-N 0 0 212.278 0.423 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)n1ccnc1C ZINC000104295635 173288601 /nfs/dbraw/zinc/28/86/01/173288601.db2.gz MCRWMHCASVFAHY-LURJTMIESA-N 0 0 210.237 0.208 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)N[C@H](C)c1ccco1 ZINC000007801043 173288613 /nfs/dbraw/zinc/28/86/13/173288613.db2.gz KMQHCMVGBYZFCN-SFYZADRCSA-N 0 0 239.275 0.774 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)Oc1ccccc1N ZINC000037985376 173288919 /nfs/dbraw/zinc/28/89/19/173288919.db2.gz MGKQAQWCOZDHAD-ZETCQYMHSA-N 0 0 237.259 0.492 10 0 BCAERN CNC(=O)[C@@H](C)NCc1ncc(Cl)n1C ZINC000042563093 173295139 /nfs/dbraw/zinc/29/51/39/173295139.db2.gz LYKMXUUAHGUXTR-ZCFIWIBFSA-N 0 0 230.699 0.298 10 0 BCAERN CNC(=O)[C@@H](C)NC1=NCCCS1 ZINC000042572463 173295342 /nfs/dbraw/zinc/29/53/42/173295342.db2.gz CTXMIBQSKZNQFS-ZCFIWIBFSA-N 0 0 201.295 0.203 10 0 BCAERN CNC(=O)[C@@H](C)Sc1n[nH]c(C)n1 ZINC000022988917 173295987 /nfs/dbraw/zinc/29/59/87/173295987.db2.gz FQLYPUXWQWCPQX-SCSAIBSYSA-N 0 0 200.267 0.340 10 0 BCAERN CNC(=O)[C@@H](C)Oc1cc(CO)ccc1OC ZINC000020422963 173296023 /nfs/dbraw/zinc/29/60/23/173296023.db2.gz FWBLOVJOEOYUBR-MRVPVSSYSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(N)cc1F ZINC000037064812 173296040 /nfs/dbraw/zinc/29/60/40/173296040.db2.gz FKPKPQLSMMWQGT-ZCFIWIBFSA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@H](C)NCc1ccc(C(=O)OC)o1 ZINC000042562101 173303182 /nfs/dbraw/zinc/30/31/82/173303182.db2.gz UKDUBMBLNCFQPY-ZETCQYMHSA-N 0 0 240.259 0.290 10 0 BCAERN CNC(=O)[C@H](C)Nc1cccc(F)c1N ZINC000042561375 173304047 /nfs/dbraw/zinc/30/40/47/173304047.db2.gz CDGQCCVLDRCXBU-LURJTMIESA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@H](C)S(=O)(=O)c1ccccc1N ZINC000042192193 173304302 /nfs/dbraw/zinc/30/43/02/173304302.db2.gz HVIDZNRZWZXYES-ZETCQYMHSA-N 0 0 242.300 0.177 10 0 BCAERN CNC(=O)[C@H](C)Sc1ccc(N)cn1 ZINC000037191715 173304502 /nfs/dbraw/zinc/30/45/02/173304502.db2.gz QHVWWPQESGWRMK-LURJTMIESA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@H](Nc1nccc(C)n1)C(C)C ZINC000301769561 173305492 /nfs/dbraw/zinc/30/54/92/173305492.db2.gz IPPXNWJCCFLWFQ-SECBINFHSA-N 0 0 222.292 0.968 10 0 BCAERN CNC(=O)C1=C(NC)NC=C[C@@H]1OC1CC1 ZINC000095729671 173305718 /nfs/dbraw/zinc/30/57/18/173305718.db2.gz XXDCARMTKZASSR-DTWKUNHWSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@H]1CC(c2ccc(O)cc2)=NO1 ZINC000035567333 173306205 /nfs/dbraw/zinc/30/62/05/173306205.db2.gz OWWAKZOGPBVRIC-SNVBAGLBSA-N 0 0 220.228 0.631 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ncccc1N ZINC000042393439 173307622 /nfs/dbraw/zinc/30/76/22/173307622.db2.gz CIBOFXYSMXESCU-SECBINFHSA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccccc1N ZINC000044412406 173307790 /nfs/dbraw/zinc/30/77/90/173307790.db2.gz GXWRQRPGQJSSSV-LLVKDONJSA-N 0 0 219.288 0.984 10 0 BCAERN CNC(=O)c1c(C=O)nccc1OC1CC1 ZINC000095721853 173309047 /nfs/dbraw/zinc/30/90/47/173309047.db2.gz OLUOQXXDQZHUHD-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1c2ccc(O)cc2nn1C ZINC000033359166 173309286 /nfs/dbraw/zinc/30/92/86/173309286.db2.gz BEEYCKOEXFAMKY-UHFFFAOYSA-N 0 0 205.217 0.639 10 0 BCAERN CNC(=O)c1cc(OC)c(OC2CC2)cn1 ZINC000095721230 173309755 /nfs/dbraw/zinc/30/97/55/173309755.db2.gz OFCHAJCHUUAVEQ-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cc(NCc2nc(C)no2)ccn1 ZINC000038035105 173309781 /nfs/dbraw/zinc/30/97/81/173309781.db2.gz QZDMLLSSHHOEIR-UHFFFAOYSA-N 0 0 247.258 0.745 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cnc1N ZINC000095726875 173309785 /nfs/dbraw/zinc/30/97/85/173309785.db2.gz HFVUCPSJKCIDLT-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1ccc(CC(N)=S)cc1 ZINC000058241454 173310701 /nfs/dbraw/zinc/31/07/01/173310701.db2.gz WJSRHVZOCQRUMH-UHFFFAOYSA-N 0 0 208.286 0.875 10 0 BCAERN CNC(=O)c1ccc(OC2CC2)c(OC)n1 ZINC000095724699 173311102 /nfs/dbraw/zinc/31/11/02/173311102.db2.gz DSAOMJTYYUNKTL-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1ccc2c(c1)NCC(=O)N2 ZINC000095348176 173311445 /nfs/dbraw/zinc/31/14/45/173311445.db2.gz XPEZNTNQSCHBQW-UHFFFAOYSA-N 0 0 205.217 0.410 10 0 BCAERN CNC(=O)c1cncc(OC)c1OC1CC1 ZINC000095723617 173313634 /nfs/dbraw/zinc/31/36/34/173313634.db2.gz AYRWPNGBXCEFQX-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cncc(N)c1OC1CC1 ZINC000095726397 173313897 /nfs/dbraw/zinc/31/38/97/173313897.db2.gz VMRVNYMUTWKBDG-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1nc2c(cccc2C(=O)OC)[nH]1 ZINC000089195117 173314255 /nfs/dbraw/zinc/31/42/55/173314255.db2.gz ZQOHNDOPPZFQTO-UHFFFAOYSA-N 0 0 233.227 0.709 10 0 BCAERN CNC(=O)c1sc(=S)n(C)c1N ZINC000059402485 173314771 /nfs/dbraw/zinc/31/47/71/173314771.db2.gz YMMKKKQTBIDKSR-UHFFFAOYSA-N 0 0 203.292 0.758 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000061317993 173317976 /nfs/dbraw/zinc/31/79/76/173317976.db2.gz JJPALMMIXRLQDJ-MRVPVSSYSA-N 0 0 228.292 0.450 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(C(=O)[O-])cc1C ZINC000037046826 173333425 /nfs/dbraw/zinc/33/34/25/173333425.db2.gz HIKHKVCEWJNTSZ-UHFFFAOYSA-N 0 0 222.244 0.851 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000042430522 173348018 /nfs/dbraw/zinc/34/80/18/173348018.db2.gz RMACUAKOXRSQLC-UWVGGRQHSA-N 0 0 240.303 0.379 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000042430526 173348182 /nfs/dbraw/zinc/34/81/82/173348182.db2.gz MRHNELRPZHBNMF-ZJUUUORDSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]Cc1cn2c(C(=O)[O-])csc2n1 ZINC000076789137 173391555 /nfs/dbraw/zinc/39/15/55/173391555.db2.gz LXDNAZMUFDYNQX-UHFFFAOYSA-N 0 0 211.246 0.813 10 0 BCAERN C[NH2+]Cc1csc([N-]c2nc[nH]n2)n1 ZINC000076786353 173393382 /nfs/dbraw/zinc/39/33/82/173393382.db2.gz XKNBRJHUHGFSOO-UHFFFAOYSA-N 0 0 210.266 0.724 10 0 BCAERN CNS(=O)(=O)c1ccc(CO)cc1 ZINC000049812262 173408643 /nfs/dbraw/zinc/40/86/43/173408643.db2.gz ABSCYNJDGDECPO-UHFFFAOYSA-N 0 0 201.247 0.087 10 0 BCAERN C[NH2+][C@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC000037363952 173442489 /nfs/dbraw/zinc/44/24/89/173442489.db2.gz ZBPZCPHCHRXYKT-JTQLQIEISA-N 0 0 207.229 0.967 10 0 BCAERN CNc1cc(CN2CCCS2(=O)=O)ccn1 ZINC000052733469 173474366 /nfs/dbraw/zinc/47/43/66/173474366.db2.gz DKFINXMYJKOZAT-UHFFFAOYSA-N 0 0 241.316 0.659 10 0 BCAERN CNc1cc(S(=O)(=O)N(C)C)ccn1 ZINC000050635853 173474827 /nfs/dbraw/zinc/47/48/27/173474827.db2.gz VUHNRTZHBMABMJ-UHFFFAOYSA-N 0 0 215.278 0.374 10 0 BCAERN COC(=O)C(=O)c1ccc2c(c1)OCCO2 ZINC000049818734 173499795 /nfs/dbraw/zinc/49/97/95/173499795.db2.gz QIWUEHBQFJLXIX-UHFFFAOYSA-N 0 0 222.196 0.814 10 0 BCAERN COC(=O)C1(C(=O)N[C@H](C)[C@@H]2CCCO2)CC1 ZINC000127775219 173508989 /nfs/dbraw/zinc/50/89/89/173508989.db2.gz BMBAPOHUISZMSM-BDAKNGLRSA-N 0 0 241.287 0.623 10 0 BCAERN COC(=O)C1=C(N)C(=O)N(C2CCCCC2)C1 ZINC000040163721 173516803 /nfs/dbraw/zinc/51/68/03/173516803.db2.gz XKZQGXLTKNJGHF-UHFFFAOYSA-N 0 0 238.287 0.547 10 0 BCAERN COC(=O)CCC1CCN(C(N)=S)CC1 ZINC000039124987 173526733 /nfs/dbraw/zinc/52/67/33/173526733.db2.gz DATZAJTUKNYORJ-UHFFFAOYSA-N 0 0 230.333 0.895 10 0 BCAERN COC(=O)CCN(C)C(=O)CCn1cccn1 ZINC000042277857 173548500 /nfs/dbraw/zinc/54/85/00/173548500.db2.gz IXLOVCXNVVULCU-UHFFFAOYSA-N 0 0 239.275 0.295 10 0 BCAERN COC(=O)CN(C)C(=O)c1cccc(N)c1 ZINC000019966141 173576098 /nfs/dbraw/zinc/57/60/98/173576098.db2.gz QTCNCUGAHOPRBS-UHFFFAOYSA-N 0 0 222.244 0.514 10 0 BCAERN COC(=O)CNC(=O)C(C)(C)Br ZINC000041716226 173596270 /nfs/dbraw/zinc/59/62/70/173596270.db2.gz YJVUPJLRNBYUGV-UHFFFAOYSA-N 0 0 238.081 0.449 10 0 BCAERN COC(=O)CNCc1ccc(NC(C)=O)cc1 ZINC000019885279 173605663 /nfs/dbraw/zinc/60/56/63/173605663.db2.gz JHEAUYIMAADGPJ-UHFFFAOYSA-N 0 0 236.271 0.908 10 0 BCAERN COC(=O)CN[C@@H](C)C(=O)NCCC(C)C ZINC000034939928 173606575 /nfs/dbraw/zinc/60/65/75/173606575.db2.gz IKACMHQUYUHDCJ-VIFPVBQESA-N 0 0 230.308 0.300 10 0 BCAERN COC(=O)CN[C@H](C)C(=O)NC1CCCCC1 ZINC000034937924 173607799 /nfs/dbraw/zinc/60/77/99/173607799.db2.gz UPJIHSWZOMQZKT-SECBINFHSA-N 0 0 242.319 0.586 10 0 BCAERN COC(=O)[C@@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(C)C ZINC000127348806 173708371 /nfs/dbraw/zinc/70/83/71/173708371.db2.gz KSPRSPBKYHTYSM-BBBLOLIVSA-N 0 0 243.303 0.868 10 0 BCAERN COC(=O)[C@@H]1CCCN1Cc1nnsc1N ZINC000050814295 173724599 /nfs/dbraw/zinc/72/45/99/173724599.db2.gz GATBOHGSYWQIGQ-ZETCQYMHSA-N 0 0 242.304 0.258 10 0 BCAERN COC(=O)[C@H](C)NC(=O)c1cc(N)cc(N)c1 ZINC000049351532 173784605 /nfs/dbraw/zinc/78/46/05/173784605.db2.gz YBPSFFFVGQXKKY-LURJTMIESA-N 0 0 237.259 0.142 10 0 BCAERN COC(=O)c1[nH]c(C)cc1NC(=S)NN ZINC000073665642 173840006 /nfs/dbraw/zinc/84/00/06/173840006.db2.gz SVYYMXXNKRWDTM-UHFFFAOYSA-N 0 0 228.277 0.270 10 0 BCAERN COC(=O)c1cccc(C[S@@](C)=O)c1N ZINC000039616750 173894268 /nfs/dbraw/zinc/89/42/68/173894268.db2.gz RNQBBRQHADHRPF-HNNXBMFYSA-N 0 0 227.285 0.934 10 0 BCAERN COC(=O)c1cccc2c1NC(=O)[C@H]2O ZINC000071973979 173897970 /nfs/dbraw/zinc/89/79/70/173897970.db2.gz SUVRZIFXPLQDLW-QMMMGPOBSA-N 0 0 207.185 0.459 10 0 BCAERN COC(=O)c1n[nH]c2cccc(CO)c21 ZINC000089195810 173913560 /nfs/dbraw/zinc/91/35/60/173913560.db2.gz GBRNEWVLANKEAW-UHFFFAOYSA-N 0 0 206.201 0.842 10 0 BCAERN COC1(CNC(=O)[C@@H]2CNC(=O)C2)CCCC1 ZINC000336654635 174000072 /nfs/dbraw/zinc/00/00/72/174000072.db2.gz HSTAOSGNPRSUKC-VIFPVBQESA-N 0 0 240.303 0.198 10 0 BCAERN COC1CCN(C(=O)c2csc(N)n2)CC1 ZINC000055185413 174028184 /nfs/dbraw/zinc/02/81/84/174028184.db2.gz YSJYDEYGBMBYKL-UHFFFAOYSA-N 0 0 241.316 0.976 10 0 BCAERN COCC(=O)N(CCC(N)=S)C(C)C ZINC000041624285 174040408 /nfs/dbraw/zinc/04/04/08/174040408.db2.gz JKLBYSPGTFENMW-UHFFFAOYSA-N 0 0 218.322 0.546 10 0 BCAERN COCC(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000046495332 174043898 /nfs/dbraw/zinc/04/38/98/174043898.db2.gz WSACYHJASPMXCV-UWVGGRQHSA-N 0 0 213.277 0.803 10 0 BCAERN COCC(=O)NC1CN(C(=O)C=C2CCC2)C1 ZINC000185254838 174047536 /nfs/dbraw/zinc/04/75/36/174047536.db2.gz YOSUWXXOVXFDNE-UHFFFAOYSA-N 0 0 238.287 0.070 10 0 BCAERN COCC(=O)N[C@H](C)c1nnc2n1CCC2 ZINC000070254988 174055718 /nfs/dbraw/zinc/05/57/18/174055718.db2.gz UDWYVJWDTMYEAG-SSDOTTSWSA-N 0 0 224.264 0.048 10 0 BCAERN COCC(=O)Nc1nc(C)c(N)s1 ZINC000074372846 174061811 /nfs/dbraw/zinc/06/18/11/174061811.db2.gz YHCNCQVRTPVIOH-UHFFFAOYSA-N 0 0 201.251 0.619 10 0 BCAERN COCCCC(=O)NCCn1cc(C)cn1 ZINC000117809021 174165948 /nfs/dbraw/zinc/16/59/48/174165948.db2.gz YKNFUNVOPCACPH-UHFFFAOYSA-N 0 0 225.292 0.734 10 0 BCAERN COCCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112648933 174167846 /nfs/dbraw/zinc/16/78/46/174167846.db2.gz ISSQHMSFMPQWLO-VIFPVBQESA-N 0 0 238.291 0.136 10 0 BCAERN COCCCN(CCOC)CC(=O)OC(C)C ZINC000042267389 174224415 /nfs/dbraw/zinc/22/44/15/174224415.db2.gz WNUPBHWNLDOYJL-UHFFFAOYSA-N 0 0 247.335 0.923 10 0 BCAERN COCCN(C)S(=O)(=O)N[C@H](C)C(C)C ZINC000110109002 174282525 /nfs/dbraw/zinc/28/25/25/174282525.db2.gz YIGFXUIDLUGDRZ-SECBINFHSA-N 0 0 238.353 0.444 10 0 BCAERN COCCN(CC(=O)OC(C)C)[C@H](C)COC ZINC000042267672 174286614 /nfs/dbraw/zinc/28/66/14/174286614.db2.gz KBDVEVACPSVZRQ-LLVKDONJSA-N 0 0 247.335 0.921 10 0 BCAERN COCC[NH+](CCCC(=O)[O-])CCOC ZINC000011956927 174290273 /nfs/dbraw/zinc/29/02/73/174290273.db2.gz HFRYULJPQDDHII-UHFFFAOYSA-N 0 0 219.281 0.446 10 0 BCAERN COCCN(c1c(C[NH3+])c(C)nn1C)C1CC1 ZINC000042519092 174302515 /nfs/dbraw/zinc/30/25/15/174302515.db2.gz ZFTUHUOMCACMQH-UHFFFAOYSA-N 0 0 238.335 0.802 10 0 BCAERN COCCN1c2ccc(OC)cc2C(=O)C1=O ZINC000042375566 174303681 /nfs/dbraw/zinc/30/36/81/174303681.db2.gz NVSLUAQZTGSFHY-UHFFFAOYSA-N 0 0 235.239 0.871 10 0 BCAERN COCCN1CCN(C(=O)C2(C)CC2)C[C@@H]1C ZINC000125452030 174308264 /nfs/dbraw/zinc/30/82/64/174308264.db2.gz CHNZUEOJOAQGSV-NSHDSACASA-N 0 0 240.347 0.966 10 0 BCAERN COCC[N@@H+]1CC[C@]12CCN(c1ncccn1)C2 ZINC000096075950 174315567 /nfs/dbraw/zinc/31/55/67/174315567.db2.gz MXQQUTFXJJELJP-ZDUSSCGKSA-N 0 0 248.330 0.778 10 0 BCAERN COCCNC(=O)c1ccc(OC)cc1N ZINC000082697393 174328167 /nfs/dbraw/zinc/32/81/67/174328167.db2.gz ZCGVFWCJWSVSMF-UHFFFAOYSA-N 0 0 224.260 0.654 10 0 BCAERN COCCNC(=O)c1cc(N)c(F)cc1F ZINC000040292239 174328387 /nfs/dbraw/zinc/32/83/87/174328387.db2.gz FHOSSWCORPFCGO-UHFFFAOYSA-N 0 0 230.214 0.923 10 0 BCAERN COCCN[C@@H](C(N)=O)c1c(F)cccc1F ZINC000053256863 174337235 /nfs/dbraw/zinc/33/72/35/174337235.db2.gz KIQKBTUCYNKBLK-SNVBAGLBSA-N 0 0 244.241 0.727 10 0 BCAERN COCCNc1nc(N)nc(Cl)n1 ZINC000087806830 174341649 /nfs/dbraw/zinc/34/16/49/174341649.db2.gz FTIPENBJDDGWCK-UHFFFAOYSA-N 0 0 203.633 0.166 10 0 BCAERN COCCNc1nc2c(c(=O)[nH]1)CCCC2 ZINC000041601617 174342715 /nfs/dbraw/zinc/34/27/15/174342715.db2.gz KBCMQHQJSKFTKN-UHFFFAOYSA-N 0 0 223.276 0.707 10 0 BCAERN COCCOC(=O)c1ccc(N)cc1O ZINC000041580706 174343416 /nfs/dbraw/zinc/34/34/16/174343416.db2.gz DUALBABBTLAVTN-UHFFFAOYSA-N 0 0 211.217 0.778 10 0 BCAERN COCCOC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000039044657 174343470 /nfs/dbraw/zinc/34/34/70/174343470.db2.gz OYWCLKXZXNQBCT-NSHDSACASA-N 0 0 239.271 0.452 10 0 BCAERN COCCOCCOc1ccc(N)cn1 ZINC000019754133 174359672 /nfs/dbraw/zinc/35/96/72/174359672.db2.gz BAWWAVZYNIXXMV-UHFFFAOYSA-N 0 0 212.249 0.706 10 0 BCAERN COCCc1nnc2n1N[C@H](C)CS2 ZINC000036150421 174426142 /nfs/dbraw/zinc/42/61/42/174426142.db2.gz PWXSNFCDJLMZGF-ZCFIWIBFSA-N 0 0 214.294 0.505 10 0 BCAERN COC[C@@H](C)C(=O)NCCNC(=O)C(C)C ZINC000103360411 174436713 /nfs/dbraw/zinc/43/67/13/174436713.db2.gz PENIMLMFNFKAMG-SECBINFHSA-N 0 0 230.308 0.157 10 0 BCAERN COC[C@@H](C)N(C)C(=O)c1cc(N)c[nH]1 ZINC000042271830 174445970 /nfs/dbraw/zinc/44/59/70/174445970.db2.gz QKZRHLOVPGNUGS-SSDOTTSWSA-N 0 0 211.265 0.704 10 0 BCAERN COC[C@@H](C)N(C)C(=O)c1c[nH]nc1N ZINC000049040299 174446456 /nfs/dbraw/zinc/44/64/56/174446456.db2.gz WDRUTSSBXXQNOD-ZCFIWIBFSA-N 0 0 212.253 0.099 10 0 BCAERN COC[C@@H](O)CN(C)C(=O)CC[C@@H]1CCCO1 ZINC000042499858 174491259 /nfs/dbraw/zinc/49/12/59/174491259.db2.gz ALMNTDYUAQXDKH-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN COC[C@H](C)C(=O)NC[C@H](C)Cn1cccn1 ZINC000103430770 174527095 /nfs/dbraw/zinc/52/70/95/174527095.db2.gz IFXYYMRURFKEOQ-QWRGUYRKSA-N 0 0 239.319 0.918 10 0 BCAERN COC[C@H](C)Nc1cccc(OCC(N)=O)c1 ZINC000053173767 174554000 /nfs/dbraw/zinc/55/40/00/174554000.db2.gz SZLBYZVFNYBQSO-VIFPVBQESA-N 0 0 238.287 0.998 10 0 BCAERN COC[C@H](O)CN(C)C(=O)c1ccc(N)cc1 ZINC000042482369 174590801 /nfs/dbraw/zinc/59/08/01/174590801.db2.gz DKDHDIJZIGSYNP-LLVKDONJSA-N 0 0 238.287 0.348 10 0 BCAERN COCc1nsc(NCCn2ccnn2)n1 ZINC000302213889 174652603 /nfs/dbraw/zinc/65/26/03/174652603.db2.gz ZKHONBNZJKCTLP-UHFFFAOYSA-N 0 0 240.292 0.388 10 0 BCAERN CO[C@@]1(C(=O)NCC2(CCO)CC2)CCOC1 ZINC000356786054 174791372 /nfs/dbraw/zinc/79/13/72/174791372.db2.gz UNNIJHWYHHRUCP-LBPRGKRZSA-N 0 0 243.303 0.071 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@@H](O)CC2)CCOC1 ZINC000341443500 174791620 /nfs/dbraw/zinc/79/16/20/174791620.db2.gz XIGURSWRETTZAJ-PWSUYJOCSA-N 0 0 243.303 0.165 10 0 BCAERN CO[C@@]1(C(=O)Nc2nccs2)CCOC1 ZINC000355477019 174792589 /nfs/dbraw/zinc/79/25/89/174792589.db2.gz QNGNKNYDOLDASF-VIFPVBQESA-N 0 0 228.273 0.887 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC(C)(F)F)C1 ZINC000328308175 174902572 /nfs/dbraw/zinc/90/25/72/174902572.db2.gz ZIKGTNOBUUPQEY-YUMQZZPRSA-N 0 0 237.246 0.640 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cncs2)C1 ZINC000309258539 174903831 /nfs/dbraw/zinc/90/38/31/174903831.db2.gz HCTUYSOMTVZQJL-YUMQZZPRSA-N 0 0 242.300 0.365 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)NC(C)(C)C)C1 ZINC000309306170 174903883 /nfs/dbraw/zinc/90/38/83/174903883.db2.gz VUAZSDMODQTCCH-IUCAKERBSA-N 0 0 230.308 0.576 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC(F)(F)F)C1 ZINC000345471368 174904700 /nfs/dbraw/zinc/90/47/00/174904700.db2.gz KVILVZBXRKXGJR-RQJHMYQMSA-N 0 0 241.209 0.547 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)CCCO)CCOC1 ZINC000353459924 174912525 /nfs/dbraw/zinc/91/25/25/174912525.db2.gz PDKXGRYACPTWCI-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN COc1cc(NCC(N)=O)cc(OC)c1 ZINC000020046077 175001294 /nfs/dbraw/zinc/00/12/94/175001294.db2.gz QIAGTFPIPAETIC-UHFFFAOYSA-N 0 0 210.233 0.601 10 0 BCAERN COc1cc(N[C@@H]2CCC(=O)N[C@H]2C)ncn1 ZINC000281665474 175004035 /nfs/dbraw/zinc/00/40/35/175004035.db2.gz PEFCCICSNUTIRD-JGVFFNPUSA-N 0 0 236.275 0.564 10 0 BCAERN COc1cc(OC)cc(OC[C@H](O)CO)c1 ZINC000003609878 175010563 /nfs/dbraw/zinc/01/05/63/175010563.db2.gz ZSCBAJZMNJWRTI-MRVPVSSYSA-N 0 0 228.244 0.436 10 0 BCAERN COc1cc(OC)cc(OC[C@@H](O)CO)c1 ZINC000003609880 175010678 /nfs/dbraw/zinc/01/06/78/175010678.db2.gz ZSCBAJZMNJWRTI-QMMMGPOBSA-N 0 0 228.244 0.436 10 0 BCAERN COc1cc(OC2CC2)cc(S(N)(=O)=O)c1 ZINC000095729265 175012028 /nfs/dbraw/zinc/01/20/28/175012028.db2.gz MQRDQTRVUHYRAM-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN COc1cc(OC2CC2)cc(C(N)=O)n1 ZINC000095728147 175012471 /nfs/dbraw/zinc/01/24/71/175012471.db2.gz KVXRWLIYNKDQJF-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1cc(OC2CC2)cnc1S(N)(=O)=O ZINC000095730732 175012553 /nfs/dbraw/zinc/01/25/53/175012553.db2.gz PYENFHCPUCFVCU-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc([C@@H](O)CO)cc(OC)c1OC ZINC000095564032 175015274 /nfs/dbraw/zinc/01/52/74/175015274.db2.gz VRYUDXCGWXDNLR-QMMMGPOBSA-N 0 0 228.244 0.738 10 0 BCAERN COc1cc2[nH]ccc(=O)c2cc1C(N)=O ZINC000117458718 175018727 /nfs/dbraw/zinc/01/87/27/175018727.db2.gz ZXSGIBJYMYHCMM-UHFFFAOYSA-N 0 0 218.212 0.636 10 0 BCAERN COc1cc2c(c(OC)c1OC)C(=O)NCC2 ZINC000057528382 175020446 /nfs/dbraw/zinc/02/04/46/175020446.db2.gz MOIZMEVYOCUNAT-UHFFFAOYSA-N 0 0 237.255 0.998 10 0 BCAERN COc1cc2cn(C)[n+]([O-])c2cc1OC ZINC000039105684 175027427 /nfs/dbraw/zinc/02/74/27/175027427.db2.gz TWQJVYRTLLKREZ-UHFFFAOYSA-N 0 0 208.217 0.829 10 0 BCAERN COc1cc[n+]([O-])c(-c2cc(OC)cc[n+]2[O-])c1 ZINC000238809585 175029033 /nfs/dbraw/zinc/02/90/33/175029033.db2.gz WSFHNFXEQCDMLB-UHFFFAOYSA-N 0 0 248.238 0.638 10 0 BCAERN COc1ccc(-c2cnc(N)cn2)nn1 ZINC000072204156 175037305 /nfs/dbraw/zinc/03/73/05/175037305.db2.gz ILYRHQXLYZSPNB-UHFFFAOYSA-N 0 0 203.205 0.524 10 0 BCAERN COc1ccc(C(=O)N(C)CCO)c(N)c1 ZINC000082697441 175055100 /nfs/dbraw/zinc/05/51/00/175055100.db2.gz SQVXEHQKFOJMFY-UHFFFAOYSA-N 0 0 224.260 0.342 10 0 BCAERN COc1ccc(C(=O)c2c[nH]c(=O)[nH]2)cc1 ZINC000029246220 175066088 /nfs/dbraw/zinc/06/60/88/175066088.db2.gz OLPHVVYQJSUSSV-UHFFFAOYSA-N 0 0 218.212 0.943 10 0 BCAERN COc1ccc(C(N)=O)c(Br)n1 ZINC000095830229 175069748 /nfs/dbraw/zinc/06/97/48/175069748.db2.gz HRTXOGCAUDWPOP-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN COc1ccc(C2=C[C@@H](CO)OC2=O)cc1 ZINC000006484244 175085257 /nfs/dbraw/zinc/08/52/57/175085257.db2.gz VRMMBJZNCKTCAR-JTQLQIEISA-N 0 0 220.224 0.996 10 0 BCAERN COc1ccc(CCOC(=O)CN)cc1F ZINC000077340810 175092744 /nfs/dbraw/zinc/09/27/44/175092744.db2.gz MQMOHOFBHGQHNV-UHFFFAOYSA-N 0 0 227.235 0.879 10 0 BCAERN COc1ccc(CNC(=O)c2c[nH]nc2N)cn1 ZINC000062077054 175105491 /nfs/dbraw/zinc/10/54/91/175105491.db2.gz MJZVPLSKGNIVQL-UHFFFAOYSA-N 0 0 247.258 0.326 10 0 BCAERN COc1ccc(CSC[C@@H](O)CO)nn1 ZINC000308789842 175114419 /nfs/dbraw/zinc/11/44/19/175114419.db2.gz HTOXINTYYAXSOV-QMMMGPOBSA-N 0 0 230.289 0.072 10 0 BCAERN COc1ccc(Cl)cc1[C@H](O)C(N)=O ZINC000039134925 175123046 /nfs/dbraw/zinc/12/30/46/175123046.db2.gz GQRHDMBGHIVTRA-QMMMGPOBSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc(F)cc1S(=O)(=O)NO ZINC000071522786 175132311 /nfs/dbraw/zinc/13/23/11/175132311.db2.gz SXPCPXADIBMFRC-UHFFFAOYSA-N 0 0 221.209 0.502 10 0 BCAERN COc1ccc(N)c(C(=O)N(C)OC)c1 ZINC000034604595 175137311 /nfs/dbraw/zinc/13/73/11/175137311.db2.gz CWLMVQZFAUWODA-UHFFFAOYSA-N 0 0 210.233 0.911 10 0 BCAERN COc1ccc(N)cc1Cn1ncccc1=O ZINC000061401565 175138402 /nfs/dbraw/zinc/13/84/02/175138402.db2.gz VDPOZSFLCGQIMO-UHFFFAOYSA-N 0 0 231.255 0.882 10 0 BCAERN COc1ccc(NCC(N)=O)c(OC)c1 ZINC000020041034 175150518 /nfs/dbraw/zinc/15/05/18/175150518.db2.gz JYFZSPBHQRVDHY-UHFFFAOYSA-N 0 0 210.233 0.601 10 0 BCAERN COc1ccc(N[C@H]2COC[C@@H]2O)cc1 ZINC000037882536 175155431 /nfs/dbraw/zinc/15/54/31/175155431.db2.gz MQTIBINNRCLVAD-QWRGUYRKSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1 ZINC000001646767 175156064 /nfs/dbraw/zinc/15/60/64/175156064.db2.gz KNFIZFJIHAXZLE-UHFFFAOYSA-N 0 0 233.227 0.815 10 0 BCAERN COc1ccc(OC)c(C[C@H]2CC(=O)NC2=O)c1 ZINC000057956605 175166128 /nfs/dbraw/zinc/16/61/28/175166128.db2.gz WBRFWCJNLNGLGF-VIFPVBQESA-N 0 0 249.266 0.909 10 0 BCAERN COc1ccc(OC)c([C@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000077387212 175168991 /nfs/dbraw/zinc/16/89/91/175168991.db2.gz NMAROPUIGAEGCW-UWVGGRQHSA-N 0 0 241.243 0.149 10 0 BCAERN COc1ccc(OC)c([C@H]2NCCNC2=O)c1 ZINC000041269498 175169961 /nfs/dbraw/zinc/16/99/61/175169961.db2.gz QZANLZAYTJLUNO-LLVKDONJSA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc(OC2CC2)c(C(N)=O)n1 ZINC000095728070 175171356 /nfs/dbraw/zinc/17/13/56/175171356.db2.gz KJXVYAQTTYGWSH-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1ccc(OCC(=O)NC2CC2)c(N)c1 ZINC000022143169 175171987 /nfs/dbraw/zinc/17/19/87/175171987.db2.gz KNVIMXIZLYLNQT-UHFFFAOYSA-N 0 0 236.271 0.935 10 0 BCAERN COc1ccc(S(=O)(=O)N(C)C)c(N)c1 ZINC000021513978 175173552 /nfs/dbraw/zinc/17/35/52/175173552.db2.gz DSXSESSRTVXDRX-UHFFFAOYSA-N 0 0 230.289 0.528 10 0 BCAERN COc1ccc(S(=O)(=O)N(C)OC)cc1N ZINC000036825498 175174633 /nfs/dbraw/zinc/17/46/33/175174633.db2.gz HGSGSOMXJATWBD-UHFFFAOYSA-N 0 0 246.288 0.459 10 0 BCAERN COc1ccc([C@@](C)(N)C(N)=O)c(OC)c1 ZINC000037460096 175186004 /nfs/dbraw/zinc/18/60/04/175186004.db2.gz OTMCLTNGYUPZBV-LLVKDONJSA-N 0 0 224.260 0.363 10 0 BCAERN COc1ccc2c(c1)CN1CC(=O)N=C1N2 ZINC000026259662 175211143 /nfs/dbraw/zinc/21/11/43/175211143.db2.gz HUEISJXWSDASIQ-UHFFFAOYSA-N 0 0 217.228 0.819 10 0 BCAERN COc1ccc2c(c1)O[C@](O)(OC)CO2 ZINC000225354960 175213482 /nfs/dbraw/zinc/21/34/82/175213482.db2.gz ZSVVRERPPKBEFO-SNVBAGLBSA-N 0 0 212.201 0.759 10 0 BCAERN COc1ccc2c(c1)[C@@H](N)[C@H](C)S2(=O)=O ZINC000043636482 175214584 /nfs/dbraw/zinc/21/45/84/175214584.db2.gz JTBTXVKLJBBBIY-WKEGUHRASA-N 0 0 227.285 0.871 10 0 BCAERN COc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1 ZINC000000984501 175232965 /nfs/dbraw/zinc/23/29/65/175232965.db2.gz ZNDYRLBVHCEQHS-UHFFFAOYSA-N 0 0 218.212 0.739 10 0 BCAERN COc1cccc(C(=O)N[C@@H]2C[C@H]2[NH3+])c1O ZINC000036234056 175246268 /nfs/dbraw/zinc/24/62/68/175246268.db2.gz IUHRKEHTKZLQCR-HTQZYQBOSA-N 0 0 222.244 0.230 10 0 BCAERN COc1cccc(CNCC(N)=O)c1OC ZINC000022213053 175263572 /nfs/dbraw/zinc/26/35/72/175263572.db2.gz CFXSOYUHRYBXEF-UHFFFAOYSA-N 0 0 224.260 0.279 10 0 BCAERN COc1cccc(C[NH2+]CCS(=O)(=O)[O-])c1 ZINC000083374113 175264029 /nfs/dbraw/zinc/26/40/29/175264029.db2.gz VKBJFTQAAOJIEB-UHFFFAOYSA-N 0 0 245.300 0.673 10 0 in-vitro BCAERN COc1cccc(CNN2CCN(C)CC2)c1 ZINC000075423914 175265326 /nfs/dbraw/zinc/26/53/26/175265326.db2.gz URLLLCQYBVXXQT-UHFFFAOYSA-N 0 0 235.331 0.947 10 0 BCAERN COc1cccc(C[C@@H]2NCCNC2=O)c1 ZINC000071522367 175271902 /nfs/dbraw/zinc/27/19/02/175271902.db2.gz WFWZHYFXRAQLRN-NSHDSACASA-N 0 0 220.272 0.326 10 0 BCAERN COc1cccc(Cn2ccc(=O)[nH]c2=O)c1 ZINC000104284754 175273549 /nfs/dbraw/zinc/27/35/49/175273549.db2.gz KFDSMEHRYFCOQA-UHFFFAOYSA-N 0 0 232.239 0.594 10 0 BCAERN COc1cccc(OCc2nc(N)n[nH]2)c1 ZINC000004227375 175283820 /nfs/dbraw/zinc/28/38/20/175283820.db2.gz ZWNJQSMKXBRCJI-UHFFFAOYSA-N 0 0 220.232 0.975 10 0 BCAERN COc1cccc([C@@H]([NH3+])[C@H](O)C(=O)[O-])c1 ZINC000084477101 175289026 /nfs/dbraw/zinc/28/90/26/175289026.db2.gz ICTHUARFCCZYSQ-BDAKNGLRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000076643300 175295202 /nfs/dbraw/zinc/29/52/02/175295202.db2.gz GLSGXLRXNWOKEQ-BDAKNGLRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@H]2NCCNC2=O)c1 ZINC000041214700 175296928 /nfs/dbraw/zinc/29/69/28/175296928.db2.gz AVNDXVHROMRZRS-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN COc1cccc2c(=O)ccn(CC(N)=O)c12 ZINC000040174645 175297896 /nfs/dbraw/zinc/29/78/96/175297896.db2.gz NAPUKFKDGBYRHD-UHFFFAOYSA-N 0 0 232.239 0.495 10 0 BCAERN COc1cccc2c1CC[C@]21NC(=O)NC1=O ZINC000068577543 175303071 /nfs/dbraw/zinc/30/30/71/175303071.db2.gz MOSBUFFKERZJQM-LBPRGKRZSA-N 0 0 232.239 0.676 10 0 BCAERN COc1ccccc1-c1ncn(N)c1N ZINC000052838170 175312072 /nfs/dbraw/zinc/31/20/72/175312072.db2.gz SBTNNBRFQKUARO-UHFFFAOYSA-N 0 0 204.233 0.855 10 0 BCAERN COc1ccccc1C[C@@H]1CC(=O)NC1=O ZINC000104666449 175332913 /nfs/dbraw/zinc/33/29/13/175332913.db2.gz FXQFDBLXKFMVME-SECBINFHSA-N 0 0 219.240 0.900 10 0 BCAERN COc1ccccc1[C@@H](O)[C@H]([NH3+])C(=O)[O-] ZINC000076643311 175346945 /nfs/dbraw/zinc/34/69/45/175346945.db2.gz YMOXGPJHSKTSCA-DTWKUNHWSA-N 0 0 211.217 0.141 10 0 BCAERN COc1ccccc1[C@@H]1NCCNC1=O ZINC000041214698 175350414 /nfs/dbraw/zinc/35/04/14/175350414.db2.gz RWNMPZNLNHYRTD-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COc1ccccc1[C@H](C(N)=O)N(C)C ZINC000049814226 175350914 /nfs/dbraw/zinc/35/09/14/175350914.db2.gz YVTNVHLYZCVZSY-SNVBAGLBSA-N 0 0 208.261 0.783 10 0 BCAERN COc1ccccc1[C@H]([NH3+])c1nnn[n-]1 ZINC000019729450 175353111 /nfs/dbraw/zinc/35/31/11/175353111.db2.gz GFOMCYWXTPUYAV-QMMMGPOBSA-N 0 0 205.221 0.256 10 0 BCAERN COc1ccccc1[C@H](O)[C@H]([NH3+])C(=O)[O-] ZINC000076643308 175354077 /nfs/dbraw/zinc/35/40/77/175354077.db2.gz YMOXGPJHSKTSCA-IUCAKERBSA-N 0 0 211.217 0.141 10 0 BCAERN COc1nc(Cl)nc(NCc2nc[nH]n2)n1 ZINC000061514172 175392655 /nfs/dbraw/zinc/39/26/55/175392655.db2.gz VZGLAWRMRSDYMB-UHFFFAOYSA-N 0 0 241.642 0.264 10 0 BCAERN COc1nc(N)nc2c1[C@@H](C)CC(=O)N2 ZINC000034213395 175392952 /nfs/dbraw/zinc/39/29/52/175392952.db2.gz QFQBFFDHJDMIET-BYPYZUCNSA-N 0 0 208.221 0.513 10 0 BCAERN COc1nc(N)nc2c1C[C@H](C)C(=O)N2 ZINC000034213411 175392985 /nfs/dbraw/zinc/39/29/85/175392985.db2.gz QUFXHYYPBOYVSR-BYPYZUCNSA-N 0 0 208.221 0.198 10 0 BCAERN COc1nc(N)nc2nc(C)c(C)nc21 ZINC000139751130 175393001 /nfs/dbraw/zinc/39/30/01/175393001.db2.gz SFQSDNDTQZFTQJ-UHFFFAOYSA-N 0 0 205.221 0.627 10 0 BCAERN COc1nc(N2CC[C@@H](O)C2)ccc1N ZINC000061709372 175393308 /nfs/dbraw/zinc/39/33/08/175393308.db2.gz AJQLWUMAGBUDQG-SSDOTTSWSA-N 0 0 209.249 0.243 10 0 BCAERN COc1nc(NC(C)(C)CO)ccc1N ZINC000035600039 175395954 /nfs/dbraw/zinc/39/59/54/175395954.db2.gz TZFVCQJOZWGEHP-UHFFFAOYSA-N 0 0 211.265 0.855 10 0 BCAERN COc1nc(NC[C@H]2COCCO2)ccc1N ZINC000038062582 175395993 /nfs/dbraw/zinc/39/59/93/175395993.db2.gz BYAWCAUKNHJFFM-QMMMGPOBSA-N 0 0 239.275 0.500 10 0 BCAERN COc1nc(S(N)(=O)=O)ccc1OC1CC1 ZINC000095731222 175396681 /nfs/dbraw/zinc/39/66/81/175396681.db2.gz PLYCNJOOGMZRSK-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN CS(=O)(=O)c1ccc2onc(N)c2c1 ZINC000299890019 175438559 /nfs/dbraw/zinc/43/85/59/175438559.db2.gz SJQQDJNRDIGJCY-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN CS(=O)(=O)n1oc(=O)c2ccccc21 ZINC000028229496 175440063 /nfs/dbraw/zinc/44/00/63/175440063.db2.gz QUODEVHLERDHJV-UHFFFAOYSA-N 0 0 213.214 0.402 10 0 BCAERN CSC1=N[C@@H]2OC(=O)C=C(C)[C@@H]2C(=O)N1 ZINC000073739520 175456336 /nfs/dbraw/zinc/45/63/36/175456336.db2.gz LJAXDXLPVSQYSI-HTRCEHHLSA-N 0 0 226.257 0.281 10 0 BCAERN CSCCCN(C)C(=O)C1=NNC(=O)CC1 ZINC000281915914 175477040 /nfs/dbraw/zinc/47/70/40/175477040.db2.gz JKWLIHHSBYOWLW-UHFFFAOYSA-N 0 0 243.332 0.464 10 0 BCAERN CSc1ncnc2n[nH]c(C(N)=S)c21 ZINC000089222981 175591076 /nfs/dbraw/zinc/59/10/76/175591076.db2.gz NNBYKTADBLAPCM-UHFFFAOYSA-N 0 0 225.302 0.709 10 0 BCAERN CSc1nnc(N)n1CC(=O)N1CCCC1 ZINC000001921787 175592141 /nfs/dbraw/zinc/59/21/41/175592141.db2.gz XKBYUUHHKJYBQQ-UHFFFAOYSA-N 0 0 241.320 0.205 10 0 BCAERN C[C@@H](C(N)=O)N1C(=S)N=NC1c1ccccn1 ZINC000035796003 175631950 /nfs/dbraw/zinc/63/19/50/175631950.db2.gz QWNPGCSRLSLCHL-LURJTMIESA-N 0 0 249.299 0.675 10 0 BCAERN C[C@@H](CO)CNc1nccnc1N(C)C ZINC000302180137 175744719 /nfs/dbraw/zinc/74/47/19/175744719.db2.gz DPYYDRLMMVIPMQ-MRVPVSSYSA-N 0 0 210.281 0.583 10 0 BCAERN C[C@@H](CO)NC(=O)c1sccc1N ZINC000040303467 175756040 /nfs/dbraw/zinc/75/60/40/175756040.db2.gz MHBHTWLECULHOU-YFKPBYRVSA-N 0 0 200.263 0.441 10 0 BCAERN C[C@@H](Cn1c2cc(N)ccc2oc1=O)C(N)=O ZINC000035328696 175778960 /nfs/dbraw/zinc/77/89/60/175778960.db2.gz IBAVSXLDDCZHLW-LURJTMIESA-N 0 0 235.243 0.298 10 0 BCAERN C[C@@H](Cn1cccn1)Nc1ncc(N)cn1 ZINC000042539224 175781553 /nfs/dbraw/zinc/78/15/53/175781553.db2.gz ZRVRGMFQSXMWGE-QMMMGPOBSA-N 0 0 218.264 0.756 10 0 BCAERN C[C@@H](Cn1nnc2ccccc2c1=O)C(N)=S ZINC000036201860 175786324 /nfs/dbraw/zinc/78/63/24/175786324.db2.gz IFLLLUYGKJLMAQ-ZETCQYMHSA-N 0 0 248.311 0.714 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCN(C)C(=O)C1)C1CC1 ZINC000044332184 175843391 /nfs/dbraw/zinc/84/33/91/175843391.db2.gz ZPOJXPQWCBHIHS-PSASIEDQSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H](NC(=O)c1cccnc1)C(N)=S ZINC000040351920 175850834 /nfs/dbraw/zinc/85/08/34/175850834.db2.gz CDPFXMNRTLXUFV-ZCFIWIBFSA-N 0 0 209.274 0.486 10 0 BCAERN C[C@@H]([NH2+]CC(=O)[O-])C(=O)N1CCCCC1 ZINC000035385732 175863863 /nfs/dbraw/zinc/86/38/63/175863863.db2.gz ZARYTACSNLAARM-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN C[C@@H](NCc1cnn(C)c1)c1nncn1C ZINC000037016514 175906186 /nfs/dbraw/zinc/90/61/86/175906186.db2.gz YQNVJBYUFJOIKZ-MRVPVSSYSA-N 0 0 220.280 0.399 10 0 BCAERN C[C@@H](NS(C)(=O)=O)c1cccc(N)c1 ZINC000037178585 175910709 /nfs/dbraw/zinc/91/07/09/175910709.db2.gz PZSLJOWPRYXCLD-SSDOTTSWSA-N 0 0 214.290 0.879 10 0 BCAERN C[C@@H](O)CNc1ccc(S(N)(=O)=O)cc1 ZINC000035606692 175984126 /nfs/dbraw/zinc/98/41/26/175984126.db2.gz DNHUMBAWLMWDMC-SSDOTTSWSA-N 0 0 230.289 0.127 10 0 BCAERN C[C@@H](O)[C@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302185479 175998346 /nfs/dbraw/zinc/99/83/46/175998346.db2.gz HFEBDUUOZHKYRD-ZJUUUORDSA-N 0 0 236.319 0.750 10 0 BCAERN C[C@@H](OC(=O)c1ccc(N)cc1)C(N)=O ZINC000041041665 176001407 /nfs/dbraw/zinc/00/14/07/176001407.db2.gz PYVATVBJLGPVAC-ZCFIWIBFSA-N 0 0 208.217 0.299 10 0 BCAERN C[C@@H](O[C@@H]1CCCCO1)C(=O)N1CCOCC1 ZINC000034586984 176003105 /nfs/dbraw/zinc/00/31/05/176003105.db2.gz ANFZGSBFEPFDNR-GHMZBOCLSA-N 0 0 243.303 0.777 10 0 BCAERN C[C@@H](O[C@H]1CCCCO1)C(=O)N1CCOCC1 ZINC000034586985 176003972 /nfs/dbraw/zinc/00/39/72/176003972.db2.gz ANFZGSBFEPFDNR-MNOVXSKESA-N 0 0 243.303 0.777 10 0 BCAERN C[C@@H](Oc1cccnc1N)C(=O)N(C)C ZINC000034957954 176006369 /nfs/dbraw/zinc/00/63/69/176006369.db2.gz BXWANRDLTZNTMW-SSDOTTSWSA-N 0 0 209.249 0.519 10 0 BCAERN C[C@@H](Sc1ccncc1N)C(=O)NC(N)=O ZINC000037190122 176010269 /nfs/dbraw/zinc/01/02/69/176010269.db2.gz XUSBTNQCLYAZAP-RXMQYKEDSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@@H](c1ccccn1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000088658929 176028171 /nfs/dbraw/zinc/02/81/71/176028171.db2.gz DIVQVSIIZCONJF-GXSJLCMTSA-N 0 0 235.287 0.501 10 0 BCAERN C[C@@H]1C(=O)NCC(=O)N1Cc1ccco1 ZINC000071294902 176045466 /nfs/dbraw/zinc/04/54/66/176045466.db2.gz CPGHSTKRBAZBCH-SSDOTTSWSA-N 0 0 208.217 0.127 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@H](O)c2ccc(N)cc2)C1=O ZINC000038051788 176048256 /nfs/dbraw/zinc/04/82/56/176048256.db2.gz AJBWRMLUYWXHOM-KCJUWKMLSA-N 0 0 248.282 0.697 10 0 BCAERN C[C@@H]1CC(=O)N[C@H](C(=O)N2CCOC[C@@H]2C)C1 ZINC000328786780 176055505 /nfs/dbraw/zinc/05/55/05/176055505.db2.gz WTKOFJRHTXGKMP-GUBZILKMSA-N 0 0 240.303 0.989 10 0 BCAERN C[C@@H]1CCCC[C@H]1CNC(=O)[C@H](N)CC(N)=O ZINC000042868242 176084183 /nfs/dbraw/zinc/08/41/83/176084183.db2.gz ARFPBEBTZKWXBL-KXUCPTDWSA-N 0 0 241.335 0.132 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H](N)c2cnn(C)c2)C1 ZINC000098210034 176093625 /nfs/dbraw/zinc/09/36/25/176093625.db2.gz MCZFMIJBEUWKFA-KOLCDFICSA-N 0 0 236.319 0.678 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2c[nH]nc2N)C1 ZINC000036939394 176094359 /nfs/dbraw/zinc/09/43/59/176094359.db2.gz JXURVJJBEXBWHL-SSDOTTSWSA-N 0 0 208.265 0.864 10 0 BCAERN C[C@@H]1CCCN(S(=O)(=O)c2c[nH]nc2N)C1 ZINC000037471465 176102724 /nfs/dbraw/zinc/10/27/24/176102724.db2.gz AUNQAQLULVAJNR-SSDOTTSWSA-N 0 0 244.320 0.413 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)CC(N)=S ZINC000070916892 176128520 /nfs/dbraw/zinc/12/85/20/176128520.db2.gz KMFDQSHHHKXRJW-RQJHMYQMSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@@H]1CCC[C@H](n2c(N)cc(=O)[nH]c2=O)C1 ZINC000037255934 176146939 /nfs/dbraw/zinc/14/69/39/176146939.db2.gz VHOBBGXSUNJNJM-SFYZADRCSA-N 0 0 223.276 0.870 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(CCO)CC2CC2)O1 ZINC000339769437 176194175 /nfs/dbraw/zinc/19/41/75/176194175.db2.gz NFLHLOWPLJBDRC-KOLCDFICSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2C[C@H](O)C(C)(C)C2)O1 ZINC000344773971 176195734 /nfs/dbraw/zinc/19/57/34/176195734.db2.gz VFFYBSQVTRSDIM-UTLUCORTSA-N 0 0 227.304 0.783 10 0 BCAERN COC[C@H](C)NCc1nsc(N(C)C)n1 ZINC000309069990 487633232 /nfs/dbraw/zinc/63/32/32/487633232.db2.gz BAXAROBQTQHTGK-ZETCQYMHSA-N 0 0 230.337 0.729 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](O)C2(C)C)O1 ZINC000336694285 176219987 /nfs/dbraw/zinc/21/99/87/176219987.db2.gz YAFJHTBPCSQOAW-BBBLOLIVSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](C)[C@@H](O)C2)O1 ZINC000351863608 176220038 /nfs/dbraw/zinc/22/00/38/176220038.db2.gz QRVWJIYNOQKRNI-DOLQZWNJSA-N 0 0 213.277 0.393 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(=O)N(C)C ZINC000362383460 176221442 /nfs/dbraw/zinc/22/14/42/176221442.db2.gz OERAZAFMLFKZMV-IWSPIJDZSA-N 0 0 228.292 0.147 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)N[C@H]2CC[S@@](=O)C2)C1 ZINC000333069736 176232033 /nfs/dbraw/zinc/23/20/33/176232033.db2.gz OOUXTIGIEXTGHS-ILMIYZIASA-N 0 0 244.360 0.995 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]([NH3+])C(C)(C)C)C[C@H]1C(=O)[O-] ZINC000104217603 176253911 /nfs/dbraw/zinc/25/39/11/176253911.db2.gz RTYDTSOQEGKTSK-IWSPIJDZSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@@H]1CN(CCN2C(=O)CCC2=O)C[C@@H](C)O1 ZINC000123030793 176290643 /nfs/dbraw/zinc/29/06/43/176290643.db2.gz WIONMFVUVIMLJM-NXEZZACHSA-N 0 0 240.303 0.245 10 0 BCAERN C[C@@H]1CN(CCn2cc(N)cn2)C[C@@H](C)O1 ZINC000050614579 176295423 /nfs/dbraw/zinc/29/54/23/176295423.db2.gz IFDNLNZKRZJDHP-NXEZZACHSA-N 0 0 224.308 0.575 10 0 BCAERN C[C@@H]1CN(Cc2nnsc2N)C[C@@H](C)O1 ZINC000050792365 176312780 /nfs/dbraw/zinc/31/27/80/176312780.db2.gz NWLYZOFZMAMZAR-RNFRBKRXSA-N 0 0 228.321 0.730 10 0 BCAERN C[C@@H](NC1=NC[C@@H](C)S1)c1nncn1C ZINC000050420796 176324543 /nfs/dbraw/zinc/32/45/43/176324543.db2.gz SMUNBXPOFJXAND-RNFRBKRXSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@@H]1COCCN1Cc1cccnc1N ZINC000052720571 176337410 /nfs/dbraw/zinc/33/74/10/176337410.db2.gz CMCUJOYRVCPYMV-SECBINFHSA-N 0 0 207.277 0.885 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1Cc1nccc(N)n1 ZINC000269724039 176346540 /nfs/dbraw/zinc/34/65/40/176346540.db2.gz VMLVZVSJOPNZPP-RKDXNWHRSA-N 0 0 222.292 0.668 10 0 BCAERN C[C@@H]1CS(=O)(=O)N(Cc2ccccc2)C1=O ZINC000057529804 176348708 /nfs/dbraw/zinc/34/87/08/176348708.db2.gz SNSGTVZVGOTNJC-SECBINFHSA-N 0 0 239.296 0.995 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCCO[C@@H]1CCOC1 ZINC000119501757 176401051 /nfs/dbraw/zinc/40/10/51/176401051.db2.gz BVMDCDYYYHVPOA-MXWKQRLJSA-N 0 0 242.319 0.890 10 0 BCAERN C[C@@H]1C[C@H]1NC(=O)c1ccc(N)cc1N ZINC000052268550 176445204 /nfs/dbraw/zinc/44/52/04/176445204.db2.gz MRXVHYCKLIIEHY-LHLIQPBNSA-N 0 0 205.261 0.989 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1CC=CC1 ZINC000282169770 176456429 /nfs/dbraw/zinc/45/64/29/176456429.db2.gz QSRVPVNQVFDPMQ-WCBMZHEXSA-N 0 0 222.288 0.736 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000158654495 176471717 /nfs/dbraw/zinc/47/17/17/176471717.db2.gz JXFWPDNTQJEOIJ-WPRPVWTQSA-N 0 0 236.271 0.293 10 0 BCAERN C[C@@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O ZINC000003872287 176484165 /nfs/dbraw/zinc/48/41/65/176484165.db2.gz FFHPXOJTVQDVMO-LYFYHCNISA-N 0 0 235.247 0.077 10 0 BCAERN C[C@H](C(=O)NC1CCC(O)CC1)n1cncn1 ZINC000035200272 176569167 /nfs/dbraw/zinc/56/91/67/176569167.db2.gz SDOIKUVOQAWXQV-XNWIYYODSA-N 0 0 238.291 0.259 10 0 BCAERN C[C@H](C(N)=O)N1C(=S)N=NC1c1ccncc1 ZINC000035796021 176590127 /nfs/dbraw/zinc/59/01/27/176590127.db2.gz SHPIAZTVQXNTBV-ZCFIWIBFSA-N 0 0 249.299 0.675 10 0 BCAERN C[C@H](C[NH3+])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-] ZINC000054342959 176655983 /nfs/dbraw/zinc/65/59/83/176655983.db2.gz NSIGHHVFPUPKMT-KCJUWKMLSA-N 0 0 248.282 0.624 10 0 BCAERN C[C@H]([NH3+])C(=O)N(CC(=O)[O-])C1CCCC1 ZINC000039392522 176746170 /nfs/dbraw/zinc/74/61/70/176746170.db2.gz MXLUWANJOYNLLV-ZETCQYMHSA-N 0 0 214.265 0.189 10 0 BCAERN C[C@H]([NH3+])C(=O)Nc1ccccc1OCC(=O)[O-] ZINC000104320054 176753030 /nfs/dbraw/zinc/75/30/30/176753030.db2.gz FFMKCJBISFXVTC-ZETCQYMHSA-N 0 0 238.243 0.436 10 0 BCAERN C[C@H](NC(=O)Cn1cc(N)cn1)[C@H]1CCCO1 ZINC000035734258 176796891 /nfs/dbraw/zinc/79/68/91/176796891.db2.gz OZIZNJMLGSXYTF-WCBMZHEXSA-N 0 0 238.291 0.149 10 0 BCAERN C[C@H](NC(=O)Cn1ccc(N)n1)c1ccco1 ZINC000050466326 176797008 /nfs/dbraw/zinc/79/70/08/176797008.db2.gz AGGQBDWPFQHWBR-QMMMGPOBSA-N 0 0 234.259 0.936 10 0 BCAERN C[C@H](NC(=O)c1ccc(N)cc1F)C(N)=O ZINC000043570821 176818487 /nfs/dbraw/zinc/81/84/87/176818487.db2.gz YGBSEANKBSXIFA-YFKPBYRVSA-N 0 0 225.223 0.012 10 0 BCAERN C[C@H](NC(=O)c1cn[nH]c1)[C@@H]1CCCO1 ZINC000036163533 176821531 /nfs/dbraw/zinc/82/15/31/176821531.db2.gz KTHYTOHYBQRLQY-CBAPKCEASA-N 0 0 209.249 0.707 10 0 BCAERN C[C@H](O)CNC(=O)c1ccc(N)cc1F ZINC000043570780 176987536 /nfs/dbraw/zinc/98/75/36/176987536.db2.gz MYKIEDVJGYKIAH-LURJTMIESA-N 0 0 212.224 0.519 10 0 BCAERN C[C@@H](NC(=O)[C@@]1(C)CCCO1)[C@H](C)O ZINC000306828975 177004278 /nfs/dbraw/zinc/00/42/78/177004278.db2.gz JBMKUIHQWBADMW-KHQFGBGNSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCSC1 ZINC000306431599 177010925 /nfs/dbraw/zinc/01/09/25/177010925.db2.gz RLZRBTZJLIRLCU-FXQIFTODSA-N 0 0 203.307 0.625 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCCOC1 ZINC000307139319 177010970 /nfs/dbraw/zinc/01/09/70/177010970.db2.gz BMTMEDYVDYOVBC-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCO[C@@H]1C ZINC000306887137 177011346 /nfs/dbraw/zinc/01/13/46/177011346.db2.gz UANOKDTZSDRTRU-MAUMQABQSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012506373 177017322 /nfs/dbraw/zinc/01/73/22/177017322.db2.gz RCZASCNQAWNNQR-QMMMGPOBSA-N 0 0 229.301 0.990 10 0 BCAERN C[C@H](O)c1ccccc1NC(=O)Cn1cnnn1 ZINC000049549570 177018044 /nfs/dbraw/zinc/01/80/44/177018044.db2.gz IGXMOLPXOKQNIN-QMMMGPOBSA-N 0 0 247.258 0.365 10 0 BCAERN C[C@H](Oc1cccc(S(C)(=O)=O)c1)C(N)=O ZINC000061679889 177023849 /nfs/dbraw/zinc/02/38/49/177023849.db2.gz NIJZOVRMMAZEKD-ZETCQYMHSA-N 0 0 243.284 0.343 10 0 BCAERN C[C@H](Sc1ncccc1N)C(=O)NC(N)=O ZINC000037190944 177030235 /nfs/dbraw/zinc/03/02/35/177030235.db2.gz DGFPROJCNXBPFB-YFKPBYRVSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@H](c1ccc[nH]1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089158 177035104 /nfs/dbraw/zinc/03/51/04/177035104.db2.gz CWRGNUXMUJZJBV-SCZZXKLOSA-N 0 0 223.276 0.434 10 0 BCAERN C[C@H](c1cnccn1)S(=O)(=O)NC1CC1 ZINC000095088647 177052613 /nfs/dbraw/zinc/05/26/13/177052613.db2.gz HCRSLLUMNOTHGR-SSDOTTSWSA-N 0 0 227.289 0.619 10 0 BCAERN C[C@H](c1nccs1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000084022298 177053964 /nfs/dbraw/zinc/05/39/64/177053964.db2.gz OQVBMFMHJBXHCO-HTQZYQBOSA-N 0 0 241.316 0.563 10 0 BCAERN C[C@H]1C(=O)NCCN1C(=O)[C@H](N)c1ccccc1 ZINC000104134296 177059186 /nfs/dbraw/zinc/05/91/86/177059186.db2.gz UQCBJSGNVFPCOG-GXSJLCMTSA-N 0 0 247.298 0.033 10 0 BCAERN C[C@H]1CCC2(OCCO2)C12OCCO2 ZINC000039112792 177069300 /nfs/dbraw/zinc/06/93/00/177069300.db2.gz NBQVOMHHFVGKRG-QMMMGPOBSA-N 0 0 200.234 0.903 10 0 BCAERN C[C@H]1CCCCN1C(=O)C[NH2+]CCCC(=O)[O-] ZINC000035422594 177072150 /nfs/dbraw/zinc/07/21/50/177072150.db2.gz HZJHPUXYICBOGO-JTQLQIEISA-N 0 0 242.319 0.842 10 0 BCAERN C[C@H]1CCCC[C@@H]1NC(=O)c1nonc1N ZINC000049834508 177082539 /nfs/dbraw/zinc/08/25/39/177082539.db2.gz CJVKWNZFYDCHQM-BQBZGAKWSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@H]1CCCN(C(=O)C[NH2+]CCCC(=O)[O-])C1 ZINC000035415627 177091601 /nfs/dbraw/zinc/09/16/01/177091601.db2.gz SPECABOPVURRRH-JTQLQIEISA-N 0 0 242.319 0.699 10 0 BCAERN C[C@H]1CCCN(C(=O)Cn2cc(N)cn2)C1 ZINC000035320836 177092606 /nfs/dbraw/zinc/09/26/06/177092606.db2.gz IXKGQFXVFHUDQW-VIFPVBQESA-N 0 0 222.292 0.724 10 0 BCAERN C[C@H]1CCC[N@H+](C[C@](C)(N)C(=O)[O-])C1 ZINC000045228320 177099115 /nfs/dbraw/zinc/09/91/15/177099115.db2.gz UPYZEKLPUANPQY-WPRPVWTQSA-N 0 0 200.282 0.520 10 0 BCAERN C[C@H]1CCC[C@](NC(=O)CC[NH3+])(C(=O)[O-])C1 ZINC000041036607 177143550 /nfs/dbraw/zinc/14/35/50/177143550.db2.gz CGZPPNSCCYBRGV-GZMMTYOYSA-N 0 0 228.292 0.485 10 0 BCAERN C[C@H]1CCN(C(=O)C2=NNC(=O)CC2)C[C@H]1C ZINC000161742026 177146534 /nfs/dbraw/zinc/14/65/34/177146534.db2.gz PHEQHDYEIXZFKO-DTWKUNHWSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1C[C@@H](C)CCN1C(=O)c1nc(N)n[nH]1 ZINC000055169747 177156487 /nfs/dbraw/zinc/15/64/87/177156487.db2.gz GCPGTUYQVWRIMX-NKWVEPMBSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CCCO)O1 ZINC000300848785 177179850 /nfs/dbraw/zinc/17/98/50/177179850.db2.gz SGONKVDFVAOTKF-IUCAKERBSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CC(=O)N(C)C)O1 ZINC000124339184 177179958 /nfs/dbraw/zinc/17/99/58/177179958.db2.gz BQMMGCBILOXNMN-IUCAKERBSA-N 0 0 228.292 0.101 10 0 BCAERN C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)c1ccc[nH]1 ZINC000042438105 177198317 /nfs/dbraw/zinc/19/83/17/177198317.db2.gz BCFIOJNDMFUGNJ-UWVGGRQHSA-N 0 0 249.314 0.783 10 0 BCAERN C[C@@H]1CN(C(=O)C2([NH3+])CCOCC2)C[C@H](C)O1 ZINC000127695599 177212468 /nfs/dbraw/zinc/21/24/68/177212468.db2.gz JSYCAKHSQVVWDG-AOOOYVTPSA-N 0 0 242.319 0.130 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(=O)[nH]c2)CCS1 ZINC000122500747 177226302 /nfs/dbraw/zinc/22/63/02/177226302.db2.gz WROJYLIQPHHVQZ-QMMMGPOBSA-N 0 0 238.312 0.952 10 0 BCAERN C[C@H]1CN(C(=O)c2csc(N)n2)[C@@H](C)CO1 ZINC000055185531 177231694 /nfs/dbraw/zinc/23/16/94/177231694.db2.gz MXZJRRXXBLGLTD-BQBZGAKWSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H]1CN(C(=O)c2n[nH]cc2N)CCCO1 ZINC000062812247 177231754 /nfs/dbraw/zinc/23/17/54/177231754.db2.gz UDYSLVAICJMZBX-ZETCQYMHSA-N 0 0 224.264 0.243 10 0 BCAERN C[C@H]1CN(C(=O)c2csc(N)n2)CCO1 ZINC000055176963 177231943 /nfs/dbraw/zinc/23/19/43/177231943.db2.gz TXHNOOSTJGPPTB-LURJTMIESA-N 0 0 227.289 0.586 10 0 BCAERN C[C@H]1CN(C(=O)c2nc[nH]n2)CCS1 ZINC000158883266 177232259 /nfs/dbraw/zinc/23/22/59/177232259.db2.gz XFHFXKRDFMEJQN-LURJTMIESA-N 0 0 212.278 0.382 10 0 BCAERN C[C@H]1COCCN1C(=O)Nc1ccncn1 ZINC000279127265 177290039 /nfs/dbraw/zinc/29/00/39/177290039.db2.gz WOZUAPDRICNABH-QMMMGPOBSA-N 0 0 222.248 0.729 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccc(=O)[nH]c1 ZINC000062510051 177297872 /nfs/dbraw/zinc/29/78/72/177297872.db2.gz OOULZEXMWPZZFF-DTORHVGOSA-N 0 0 236.271 0.624 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccon1 ZINC000130319321 177298231 /nfs/dbraw/zinc/29/82/31/177298231.db2.gz IZRYJFVQIASAPZ-OCAPTIKFSA-N 0 0 210.233 0.924 10 0 BCAERN C[C@H]1CSC(NC(C)(C)C(N)=O)=N1 ZINC000045108753 177302977 /nfs/dbraw/zinc/30/29/77/177302977.db2.gz ANCCQCOBMFCPOQ-YFKPBYRVSA-N 0 0 201.295 0.331 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)C[NH2+]CC(=O)[O-])C1 ZINC000035385430 177310522 /nfs/dbraw/zinc/31/05/22/177310522.db2.gz MDABSDRVGKFRRV-DTORHVGOSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@H]1C[C@@H](O)CCN1C(=O)N1CCOCC1 ZINC000336465521 177335373 /nfs/dbraw/zinc/33/53/73/177335373.db2.gz FPFUIFAGWCGTSB-UWVGGRQHSA-N 0 0 228.292 0.284 10 0 BCAERN C[C@H]1C[C@@H]1C(=O)N(C)CCC(N)=S ZINC000019834423 177339126 /nfs/dbraw/zinc/33/91/26/177339126.db2.gz OPCHWTMOHJBNFD-BQBZGAKWSA-N 0 0 200.307 0.777 10 0 BCAERN C[C@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cn[nH]c1 ZINC000030870082 177340533 /nfs/dbraw/zinc/34/05/33/177340533.db2.gz OARVIIVHZIVGIT-CBAPKCEASA-N 0 0 236.275 0.511 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CNC(=O)c1ccccc1 ZINC000076001397 177346454 /nfs/dbraw/zinc/34/64/54/177346454.db2.gz IWLRYVUEEADXMZ-ONGXEEELSA-N 0 0 232.283 0.941 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cccnc1N ZINC000052302699 177350254 /nfs/dbraw/zinc/35/02/54/177350254.db2.gz PEQYANZFUVDWTA-BQBZGAKWSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)C[NH2+]CC(=O)[O-])C1 ZINC000035385432 177357361 /nfs/dbraw/zinc/35/73/61/177357361.db2.gz MDABSDRVGKFRRV-IUCAKERBSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@H]1C[C@H](O)CN(S(=O)(=O)C2CC2)C1 ZINC000307450947 177372756 /nfs/dbraw/zinc/37/27/56/177372756.db2.gz PDCXFJRJVCBWOU-YUMQZZPRSA-N 0 0 219.306 0.181 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Nc1cccn(C)c1=O ZINC000173495121 177384458 /nfs/dbraw/zinc/38/44/58/177384458.db2.gz WSJYNFNQYORQNK-IONNQARKSA-N 0 0 221.260 0.915 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CC1(C)CC1 ZINC000335320795 177393183 /nfs/dbraw/zinc/39/31/83/177393183.db2.gz XMWSBXHHDQHYBM-BDAKNGLRSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CC(F)(F)C1 ZINC000337734105 177393191 /nfs/dbraw/zinc/39/31/91/177393191.db2.gz OOOFFKNZXXDPDY-HTRCEHHLSA-N 0 0 246.257 0.815 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C(C)(C)C ZINC000336551425 177393354 /nfs/dbraw/zinc/39/33/54/177393354.db2.gz KYKSDVPTSZCPSI-SFYZADRCSA-N 0 0 212.293 0.816 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NCC(F)(F)F ZINC000306437954 177393412 /nfs/dbraw/zinc/39/34/12/177393412.db2.gz FXQHJSPOGGZNMX-RITPCOANSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)Cc1ccncc1 ZINC000356283408 177393469 /nfs/dbraw/zinc/39/34/69/177393469.db2.gz NQYJTJFDNPKEJG-MWLCHTKSSA-N 0 0 247.298 0.407 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCc1ccnn1C ZINC000188296101 177397580 /nfs/dbraw/zinc/39/75/80/177397580.db2.gz UEDVIEGQQWRSSR-KOLCDFICSA-N 0 0 237.303 0.851 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)N(C)CC1CC(O)C1 ZINC000086759317 177398937 /nfs/dbraw/zinc/39/89/37/177398937.db2.gz ANIRSWWWMVQKQO-SFXRXQKFSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)CC(F)(F)F ZINC000328394159 177399855 /nfs/dbraw/zinc/39/98/55/177399855.db2.gz VBLJVBXIBJHLHT-RQJHMYQMSA-N 0 0 240.225 0.384 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1nc(C(N)=O)cs1 ZINC000292907453 177408080 /nfs/dbraw/zinc/40/80/80/177408080.db2.gz CDYNPWAPOFUAHW-PHDIDXHHSA-N 0 0 227.289 0.831 10 0 BCAERN C[C@H]1[C@H](O)CCCN1S(=O)(=O)C1CC1 ZINC000307238068 177436834 /nfs/dbraw/zinc/43/68/34/177436834.db2.gz HCEZCPNFDHSCNX-IONNQARKSA-N 0 0 219.306 0.324 10 0 BCAERN C[C@]1(c2nc(-c3ncon3)no2)CCOC1 ZINC000329621979 177482274 /nfs/dbraw/zinc/48/22/74/177482274.db2.gz UNIKHYIKOWLUFU-VIFPVBQESA-N 0 0 222.204 0.798 10 0 BCAERN C[S@@](=O)CCC(=O)Nc1ccccc1N ZINC000040972020 177491960 /nfs/dbraw/zinc/49/19/60/177491960.db2.gz VFQOEVVTSVJMMR-HNNXBMFYSA-N 0 0 226.301 0.976 10 0 BCAERN C[S@](=O)CC(=O)Nc1cc(N)ccc1F ZINC000040971981 177496086 /nfs/dbraw/zinc/49/60/86/177496086.db2.gz HNLFJRFGIZWVGB-OAHLLOKOSA-N 0 0 230.264 0.725 10 0 BCAERN C[S@](=O)CCC(=O)Nc1cccc(N)c1 ZINC000040972019 177496217 /nfs/dbraw/zinc/49/62/17/177496217.db2.gz LBGOLLYYILEAGL-OAHLLOKOSA-N 0 0 226.301 0.976 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000172002104 177547428 /nfs/dbraw/zinc/54/74/28/177547428.db2.gz PCWBKKXYKVDYKY-MRVPVSSYSA-N 0 0 246.274 0.054 10 0 BCAERN Cc1c(N)cccc1N1CCNC(=O)CC1 ZINC000062725538 177613743 /nfs/dbraw/zinc/61/37/43/177613743.db2.gz UBSLMYASKFDPCC-UHFFFAOYSA-N 0 0 219.288 0.904 10 0 BCAERN Cc1cc(CNC[C@@H]2CN(C)CCO2)nn1C ZINC000487362242 225301154 /nfs/dbraw/zinc/30/11/54/225301154.db2.gz HXFGJQIMBGZGLN-GFCCVEGCSA-N 0 0 238.335 0.149 10 0 BCAERN Cc1ccnc(N2C[C@H](O)C[C@H](C)C2)n1 ZINC000401734161 226361773 /nfs/dbraw/zinc/36/17/73/226361773.db2.gz GOMRRCODLAMZJJ-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@H]1C[C@@H](C(=O)N2C[C@H](C)C[C@H](O)C2)CO1 ZINC000401905402 226362920 /nfs/dbraw/zinc/36/29/20/226362920.db2.gz OCBYJCKYEWZZBI-YTWAJWBKSA-N 0 0 227.304 0.641 10 0 BCAERN CC(C)(C)OC(=O)N1CC(=O)NC1=S ZINC000238141120 487664844 /nfs/dbraw/zinc/66/48/44/487664844.db2.gz MWELBUZHQSTTFM-UHFFFAOYSA-N 0 0 216.262 0.638 10 0 BCAERN Cc1ccc([C@H]2NC(=O)N=C(N)N2)cc1 ZINC000238549262 487667363 /nfs/dbraw/zinc/66/73/63/487667363.db2.gz FMXBOFLDWVBUAG-MRVPVSSYSA-N 0 0 204.233 0.621 10 0 BCAERN COCCCC(=O)NC[C@H](O)C(C)(C)C ZINC000305168863 229366518 /nfs/dbraw/zinc/36/65/18/229366518.db2.gz TWABSMPFZDXUQP-VIFPVBQESA-N 0 0 217.309 0.936 10 0 BCAERN COCCCC(=O)NC[C@@H](O)C(C)(C)C ZINC000305168861 229367339 /nfs/dbraw/zinc/36/73/39/229367339.db2.gz TWABSMPFZDXUQP-SECBINFHSA-N 0 0 217.309 0.936 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)CC1CCC1 ZINC000399280884 262781530 /nfs/dbraw/zinc/78/15/30/262781530.db2.gz YEYFIMSKXMTTHC-ONGXEEELSA-N 0 0 247.360 0.962 10 0 BCAERN C[C@@H](NC(=O)c1cnc(N)cn1)[C@H]1CCCO1 ZINC000228570606 487679048 /nfs/dbraw/zinc/67/90/48/487679048.db2.gz CHIHJCVQTWNOGR-VXNVDRBHSA-N 0 0 236.275 0.356 10 0 BCAERN CNC(=O)[C@H]1CCCN(C(=O)OC(C)C)C1 ZINC000232280952 262918342 /nfs/dbraw/zinc/91/83/42/262918342.db2.gz IXDCRWUFWQPIFU-VIFPVBQESA-N 0 0 228.292 0.989 10 0 BCAERN C/C=C/[C@H](O)C(=O)NC[C@H](O)C(C)(C)C ZINC000901071740 584378075 /nfs/dbraw/zinc/37/80/75/584378075.db2.gz KPFWXSXBHYWKDW-MUNZNRDXSA-N 0 0 215.293 0.447 10 0 BCAERN Cc1nc(N)nc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000631066529 487719910 /nfs/dbraw/zinc/71/99/10/487719910.db2.gz FVCAHNCHFXXOPD-HTQZYQBOSA-N 0 0 223.280 0.478 10 0 BCAERN Cc1ccc(CN(C)C(=O)[C@@H]2COCCN2)cc1 ZINC000088357861 487721858 /nfs/dbraw/zinc/72/18/58/487721858.db2.gz UNTJJYJVIHDOTB-ZDUSSCGKSA-N 0 0 248.326 0.942 10 0 BCAERN Cc1occc1CN(C)C(=O)[C@@H]1COCCN1 ZINC000088371938 487724062 /nfs/dbraw/zinc/72/40/62/487724062.db2.gz DATVEEMTFGKNQP-NSHDSACASA-N 0 0 238.287 0.535 10 0 BCAERN CN(C[C@H]1CCCCO1)C(=O)[C@@H]1COCCN1 ZINC000088371943 487724282 /nfs/dbraw/zinc/72/42/82/487724282.db2.gz XVOMIYGHKQKQFF-MNOVXSKESA-N 0 0 242.319 0.002 10 0 BCAERN C[C@@H]1CCCC[C@H]1CNC(=O)[C@@H]1COCCN1 ZINC000088372034 487724573 /nfs/dbraw/zinc/72/45/73/487724573.db2.gz ODIHSPHOUUIIDS-WOPDTQHZSA-N 0 0 240.347 0.917 10 0 BCAERN CN1CCO[C@@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000250390332 487730752 /nfs/dbraw/zinc/73/07/52/487730752.db2.gz PHFMHZIZERIRKM-USZNOCQGSA-N 0 0 238.331 0.479 10 0 BCAERN CC(=O)N1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000250757420 487739978 /nfs/dbraw/zinc/73/99/78/487739978.db2.gz NECDWFYLWIPPNA-ZSBIGDGJSA-N 0 0 236.315 0.723 10 0 BCAERN C[C@@H](O)CCNC(=O)Cc1cccc(N)c1 ZINC000082990898 487768528 /nfs/dbraw/zinc/76/85/28/487768528.db2.gz MPBHWDLHSYJESW-SECBINFHSA-N 0 0 222.288 0.698 10 0 BCAERN CN(CCOC(C)(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000676066374 487808142 /nfs/dbraw/zinc/80/81/42/487808142.db2.gz OKTPIUUYNXFSHV-VIFPVBQESA-N 0 0 242.319 0.396 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458570 487821527 /nfs/dbraw/zinc/82/15/27/487821527.db2.gz PGTXMOKSSATQJC-KXUCPTDWSA-N 0 0 242.319 0.587 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458566 487821565 /nfs/dbraw/zinc/82/15/65/487821565.db2.gz PGTXMOKSSATQJC-OPRDCNLKSA-N 0 0 242.319 0.587 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089459082 487821852 /nfs/dbraw/zinc/82/18/52/487821852.db2.gz PGTXMOKSSATQJC-GUBZILKMSA-N 0 0 242.319 0.587 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089482503 487825782 /nfs/dbraw/zinc/82/57/82/487825782.db2.gz PGTXMOKSSATQJC-IVZWLZJFSA-N 0 0 242.319 0.587 10 0 BCAERN COC(=O)c1c2c(cnn2C)ccc1N ZINC000075605716 487828445 /nfs/dbraw/zinc/82/84/45/487828445.db2.gz MGQBDRDFVKGYCU-UHFFFAOYSA-N 0 0 205.217 0.942 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)[C@@H]2COCCN2)CC1 ZINC000252671289 487828677 /nfs/dbraw/zinc/82/86/77/487828677.db2.gz ONEWGDOIWPVLPL-DCAQKATOSA-N 0 0 226.320 0.670 10 0 BCAERN CC(C)OC(=O)N1CCS(=O)(=O)[C@H](C)C1 ZINC000496895229 527816834 /nfs/dbraw/zinc/81/68/34/527816834.db2.gz SSOIAOIZQPBFPE-MRVPVSSYSA-N 0 0 235.305 0.650 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1[C@@H]2COC[C@@H]21 ZINC000666621200 487846241 /nfs/dbraw/zinc/84/62/41/487846241.db2.gz HPMZJEGKIXASOV-APLZJWDSSA-N 0 0 225.288 0.299 10 0 BCAERN CCOCCC(=O)C(C)=C(O)C(=O)OC ZINC000168398102 632464140 /nfs/dbraw/zinc/46/41/40/632464140.db2.gz PGNMNDBVNDKILD-ZETCQYMHSA-N 0 0 216.233 0.360 10 0 BCAERN Cc1nnccc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000677082383 487861015 /nfs/dbraw/zinc/86/10/15/487861015.db2.gz AENFHCYDFOJPJB-VHSXEESVSA-N 0 0 235.287 0.818 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@H](C)OC ZINC000246002064 644557653 /nfs/dbraw/zinc/55/76/53/644557653.db2.gz PBQBMDYFCJEXMC-RNJXMRFFSA-N 0 0 216.233 0.374 10 0 BCAERN O=S(=O)(N[C@H]1CCC[C@H](O)C1)N1CCCC1 ZINC000676845348 487936149 /nfs/dbraw/zinc/93/61/49/487936149.db2.gz LDXSURLOBXWUTN-UWVGGRQHSA-N 0 0 248.348 0.220 10 0 BCAERN O=S(=O)(CC1CC1)N[C@H]1CCC[C@@H](O)C1 ZINC000676845345 487936780 /nfs/dbraw/zinc/93/67/80/487936780.db2.gz LCOZOJKMDJZKCF-VHSXEESVSA-N 0 0 233.333 0.619 10 0 BCAERN Cc1nc(CNC(=O)[C@@H]2COCCN2)cs1 ZINC000083873164 487955407 /nfs/dbraw/zinc/95/54/07/487955407.db2.gz AANPZOHNOZYJIS-VIFPVBQESA-N 0 0 241.316 0.056 10 0 BCAERN CN(Cc1ccsc1)C(=O)[C@H]1COCCN1 ZINC000083872469 487954834 /nfs/dbraw/zinc/95/48/34/487954834.db2.gz XZBVFAUSYSCKSO-SNVBAGLBSA-N 0 0 240.328 0.695 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H]1COCCN1 ZINC000083871988 487955193 /nfs/dbraw/zinc/95/51/93/487955193.db2.gz AEFRFCRJPAUZPQ-IUCAKERBSA-N 0 0 200.282 0.280 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NCCCF ZINC000154419208 323057105 /nfs/dbraw/zinc/05/71/05/323057105.db2.gz GVMFYSNSULSCMO-RNFRBKRXSA-N 0 0 203.213 0.271 10 0 BCAERN COc1cccnc1N1CCO[C@@H](CO)C1 ZINC000160312311 323064608 /nfs/dbraw/zinc/06/46/08/323064608.db2.gz RLSCQOGSVTVOSH-SECBINFHSA-N 0 0 224.260 0.288 10 0 BCAERN COC[C@H]([NH3+])C(=O)Nc1ccc(F)c(OC)c1 ZINC000160363371 323075468 /nfs/dbraw/zinc/07/54/68/323075468.db2.gz MYBHXLGQHWJQNH-VIFPVBQESA-N 0 0 242.250 0.747 10 0 BCAERN CC(C)OC(=O)NC[C@H]1CN2CCN1CC2 ZINC000394754409 323107613 /nfs/dbraw/zinc/10/76/13/323107613.db2.gz PRGZXKOALZDRBW-JTQLQIEISA-N 0 0 227.308 0.121 10 0 BCAERN O=C(NCc1ccco1)[C@H]1CNC(=O)C1 ZINC000110340647 323116493 /nfs/dbraw/zinc/11/64/93/323116493.db2.gz YLRWFJSBMVQIFK-SSDOTTSWSA-N 0 0 208.217 0.032 10 0 BCAERN COc1cccc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110343608 323116702 /nfs/dbraw/zinc/11/67/02/323116702.db2.gz AHVWZEPWEBZBMT-JTQLQIEISA-N 0 0 248.282 0.448 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)c1ccccc1 ZINC000110346158 323116706 /nfs/dbraw/zinc/11/67/06/323116706.db2.gz TZQPEMOTPMZUQT-VIFPVBQESA-N 0 0 218.256 0.786 10 0 BCAERN O=C(NCCOc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110344723 323116764 /nfs/dbraw/zinc/11/67/64/323116764.db2.gz OQFKSZLSJWQQRM-SNVBAGLBSA-N 0 0 248.282 0.318 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110343393 323116766 /nfs/dbraw/zinc/11/67/66/323116766.db2.gz XKGVHOYXBJDPOO-LLVKDONJSA-N 0 0 232.283 0.747 10 0 BCAERN Cc1cccc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110349712 323116883 /nfs/dbraw/zinc/11/68/83/323116883.db2.gz NAQGVVVPVXYPIM-NSHDSACASA-N 0 0 232.283 0.747 10 0 BCAERN Cc1noc(C)c1CNC(=O)[C@H]1CNC(=O)C1 ZINC000110356369 323117020 /nfs/dbraw/zinc/11/70/20/323117020.db2.gz LORCBIWWRVNXCZ-MRVPVSSYSA-N 0 0 237.259 0.044 10 0 BCAERN CN(Cc1ccc(O)cc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110367575 323117857 /nfs/dbraw/zinc/11/78/57/323117857.db2.gz KDPAUZPHTIOLDP-SNVBAGLBSA-N 0 0 248.282 0.487 10 0 BCAERN C[C@H](NC(=O)N[C@H]1CCOC1)[C@H]1CCCO1 ZINC000246585512 323130070 /nfs/dbraw/zinc/13/00/70/323130070.db2.gz GIWQFBNIZFIKRA-LPEHRKFASA-N 0 0 228.292 0.642 10 0 BCAERN C[C@H](O)CCNC(=O)[C@H]1[C@@H](C)[C@H](C)O[C@H]1C ZINC000252680879 323141518 /nfs/dbraw/zinc/14/15/18/323141518.db2.gz DNFHBDSNZQWPCT-QHZLYTNSSA-N 0 0 229.320 0.933 10 0 BCAERN Cc1cnccc1C(=O)NCC1CC(O)C1 ZINC000304418358 323164614 /nfs/dbraw/zinc/16/46/14/323164614.db2.gz QRMWRIYLUGWTGU-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN CC(C)(C)[C@@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000308830269 323179608 /nfs/dbraw/zinc/17/96/08/323179608.db2.gz SZFRAERPFFLCQS-BDAKNGLRSA-N 0 0 215.293 0.942 10 0 BCAERN CCN1C[C@H](NC(=O)OC(C)C)CC1=O ZINC000391612426 323179625 /nfs/dbraw/zinc/17/96/25/323179625.db2.gz CRSKBEFKQVGRQU-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2ccno2)C1 ZINC000308866485 323180262 /nfs/dbraw/zinc/18/02/62/323180262.db2.gz XBZGDINJVQTKII-WPRPVWTQSA-N 0 0 212.249 0.256 10 0 BCAERN COC(=O)[C@@H](C)NCC1CCOCC1 ZINC000052172428 323192618 /nfs/dbraw/zinc/19/26/18/323192618.db2.gz OAUUQGVZRSXODF-MRVPVSSYSA-N 0 0 201.266 0.564 10 0 BCAERN CCS(=O)(=O)CC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000053023515 323196235 /nfs/dbraw/zinc/19/62/35/323196235.db2.gz ZECBEWUJNCGPAV-RKDXNWHRSA-N 0 0 249.332 0.105 10 0 BCAERN C[C@H]1CC[C@H](O)CN1Cc1ccn(C)n1 ZINC000399326696 323203833 /nfs/dbraw/zinc/20/38/33/323203833.db2.gz LWVPHFAENBWAJD-ONGXEEELSA-N 0 0 209.293 0.765 10 0 BCAERN CCCNS(=O)(=O)N1C[C@H](O)CC[C@H]1C ZINC000399348949 323204364 /nfs/dbraw/zinc/20/43/64/323204364.db2.gz XLVXHIOQLLEKBU-RKDXNWHRSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)CC1CC1 ZINC000399330992 323204425 /nfs/dbraw/zinc/20/44/25/323204425.db2.gz OOSIHOOIPGPDHG-WPRPVWTQSA-N 0 0 233.333 0.571 10 0 BCAERN CC1CC(C(=O)N2CCO[C@H](CO)C2)C1 ZINC000532876288 323303943 /nfs/dbraw/zinc/30/39/43/323303943.db2.gz WBUNNTMFSIVVLD-RTBKNWGFSA-N 0 0 213.277 0.252 10 0 BCAERN CC1CC(C(=O)NCc2nccc(N)n2)C1 ZINC000309244261 323334090 /nfs/dbraw/zinc/33/40/90/323334090.db2.gz BRWQRHMUQAEEAC-UHFFFAOYSA-N 0 0 220.276 0.721 10 0 BCAERN COC(=O)c1cnc(N[C@@H]2C[C@H]2CO)nc1 ZINC000309482673 323415139 /nfs/dbraw/zinc/41/51/39/323415139.db2.gz UGIMUZRJBPOKGO-POYBYMJQSA-N 0 0 223.232 0.056 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)NCCC(N)=O)o1 ZINC000079267299 323650544 /nfs/dbraw/zinc/65/05/44/323650544.db2.gz OMYHTJXKOBIOCF-MRVPVSSYSA-N 0 0 239.275 0.824 10 0 BCAERN COc1cccc2c1NCCS2(=O)=O ZINC000162917206 323945339 /nfs/dbraw/zinc/94/53/39/323945339.db2.gz CZMKSSIINCLCFJ-UHFFFAOYSA-N 0 0 213.258 0.894 10 0 BCAERN C[C@@H]1CN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)C[C@H](C)O1 ZINC000536959354 323971286 /nfs/dbraw/zinc/97/12/86/323971286.db2.gz MRNIUSOGCHSBDX-YTWAJWBKSA-N 0 0 242.319 0.158 10 0 BCAERN CCOC(=O)c1nc(C(N)=O)c2ccccn21 ZINC000536959798 323971873 /nfs/dbraw/zinc/97/18/73/323971873.db2.gz VEDRSZFBGZXDOU-UHFFFAOYSA-N 0 0 233.227 0.610 10 0 BCAERN O=S1(=O)CCc2c(C3CC3)nnn2CC1 ZINC000536961355 323974728 /nfs/dbraw/zinc/97/47/28/323974728.db2.gz ZLPBMDKXBAHEEN-UHFFFAOYSA-N 0 0 227.289 0.126 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCS1 ZINC000122489454 324046121 /nfs/dbraw/zinc/04/61/21/324046121.db2.gz CFJFRQQYSKRZSJ-YUMQZZPRSA-N 0 0 228.317 0.086 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1C(=O)NC1CC(CO)C1 ZINC000529525462 324324325 /nfs/dbraw/zinc/32/43/25/324324325.db2.gz JFZSTZPULDNUQG-BHHXUPSBSA-N 0 0 241.331 0.933 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H]1CO ZINC000124215495 324611607 /nfs/dbraw/zinc/61/16/07/324611607.db2.gz VQRCAMSMZQUBHB-UTLUCORTSA-N 0 0 213.277 0.395 10 0 BCAERN CC(C)OC(=O)N(C)CC(=O)NC1CC1 ZINC000127173565 324752123 /nfs/dbraw/zinc/75/21/23/324752123.db2.gz HHBAYDNTRHAHMN-UHFFFAOYSA-N 0 0 214.265 0.742 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000129247342 324931736 /nfs/dbraw/zinc/93/17/36/324931736.db2.gz UALMQDXUASBYGC-IUCAKERBSA-N 0 0 229.276 0.575 10 0 BCAERN CC1CC(C(=O)N(C)CC(C)(CO)CO)C1 ZINC000541888813 324989460 /nfs/dbraw/zinc/98/94/60/324989460.db2.gz KLOOGXFUXRNNEQ-UHFFFAOYSA-N 0 0 229.320 0.482 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H](C)O1 ZINC000130481860 325057258 /nfs/dbraw/zinc/05/72/58/325057258.db2.gz DYGVBHSOVYMPRK-IVZWLZJFSA-N 0 0 240.303 0.291 10 0 BCAERN C[C@]1(C(=O)N2CC[C@H](CCO)C2)CCOC1 ZINC000543582323 325095224 /nfs/dbraw/zinc/09/52/24/325095224.db2.gz QHXFKFINZRJGKH-PWSUYJOCSA-N 0 0 227.304 0.644 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2(C)CC2)C[C@@H]1C ZINC000131299308 325135861 /nfs/dbraw/zinc/13/58/61/325135861.db2.gz YBVXNBNUEPPAFW-WDEREUQCSA-N 0 0 240.347 0.700 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)CN1CCCC1=O ZINC000132977348 325257856 /nfs/dbraw/zinc/25/78/56/325257856.db2.gz BOFCSZJXLAAVGI-VIFPVBQESA-N 0 0 242.319 0.132 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)N1CCC(CC(N)=O)CC1 ZINC000076073714 325329701 /nfs/dbraw/zinc/32/97/01/325329701.db2.gz IOBOUDGAGBCCLB-WPRPVWTQSA-N 0 0 239.319 0.692 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O ZINC000251721258 325680582 /nfs/dbraw/zinc/68/05/82/325680582.db2.gz PTQPHMOHDTZJBX-YTWAJWBKSA-N 0 0 227.304 0.831 10 0 BCAERN CCC[C@@H](C(=O)NCCC[S@@](C)=O)N(C)C ZINC000154715723 326161444 /nfs/dbraw/zinc/16/14/44/326161444.db2.gz XTGLCQDTYGQQII-QFYYESIMSA-N 0 0 248.392 0.602 10 0 BCAERN CCOC(=O)CCCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000156342785 326228536 /nfs/dbraw/zinc/22/85/36/326228536.db2.gz BVHQAVGLDUMIIV-GXSJLCMTSA-N 0 0 243.303 0.871 10 0 BCAERN CCC[C@@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000567894815 326278501 /nfs/dbraw/zinc/27/85/01/326278501.db2.gz WKZJVCLCUGBKGR-SECBINFHSA-N 0 0 240.307 0.529 10 0 BCAERN CC(C)n1nnnc1CN[C@H]1C[C@H](O)C1(C)C ZINC000568176228 326320566 /nfs/dbraw/zinc/32/05/66/326320566.db2.gz UPMAZIQWAMJGLO-IUCAKERBSA-N 0 0 239.323 0.503 10 0 BCAERN CCCC[C@H](C[NH3+])NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000309523103 487984534 /nfs/dbraw/zinc/98/45/34/487984534.db2.gz CBAFTSXJLGULOA-IWSPIJDZSA-N 0 0 228.292 0.341 10 0 BCAERN OC[C@H]1COCCN1C[C@H]1CCCCO1 ZINC000159254699 488014896 /nfs/dbraw/zinc/01/48/96/488014896.db2.gz MYPUYEAELXJLAW-WDEREUQCSA-N 0 0 215.293 0.249 10 0 BCAERN CC(C)OCCN1CCOC[C@@H]1CO ZINC000159248050 488014906 /nfs/dbraw/zinc/01/49/06/488014906.db2.gz DAFOYQTXCIWTCV-JTQLQIEISA-N 0 0 203.282 0.105 10 0 BCAERN Cc1csc(CN2CCOC[C@@H]2CO)n1 ZINC000159266578 488018347 /nfs/dbraw/zinc/01/83/47/488018347.db2.gz RFUDOIOKKSMVCG-VIFPVBQESA-N 0 0 228.317 0.645 10 0 BCAERN Cc1cccnc1CN1CCOC[C@@H]1CO ZINC000159274344 488018881 /nfs/dbraw/zinc/01/88/81/488018881.db2.gz VVLOEOILRFYHPQ-NSHDSACASA-N 0 0 222.288 0.583 10 0 BCAERN Cc1nc(CN2CCOC[C@@H]2CO)cs1 ZINC000159278561 488019152 /nfs/dbraw/zinc/01/91/52/488019152.db2.gz DQKSGGKHEFVGHY-JTQLQIEISA-N 0 0 228.317 0.645 10 0 BCAERN CC[C@@](C)(CCO)Nc1cc(C#N)cnn1 ZINC000396915764 488020045 /nfs/dbraw/zinc/02/00/45/488020045.db2.gz SVZDJXZWCJEEKU-NSHDSACASA-N 0 0 220.276 1.311 10 0 BCAERN CCCC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774512 488022025 /nfs/dbraw/zinc/02/20/25/488022025.db2.gz XKMXKTMXGPFUHW-SNVBAGLBSA-N 0 0 214.309 0.576 10 0 BCAERN Cc1ccnc(NC[C@H]2COCC[NH2+]2)c1 ZINC000235937732 488032182 /nfs/dbraw/zinc/03/21/82/488032182.db2.gz OEGRBFSNUVTENX-JTQLQIEISA-N 0 0 207.277 0.790 10 0 BCAERN CCN1CCO[C@H](CNc2ccc(C)nn2)C1 ZINC000166099356 488054948 /nfs/dbraw/zinc/05/49/48/488054948.db2.gz LWYQXPQHWRNJCG-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN Cc1nccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000397026771 488072600 /nfs/dbraw/zinc/07/26/00/488072600.db2.gz VPISPPRRCBZXGP-APPZFPTMSA-N 0 0 248.286 0.182 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401922613 488073890 /nfs/dbraw/zinc/07/38/90/488073890.db2.gz XNFOOSXVARNYTM-CBAPKCEASA-N 0 0 223.276 0.561 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@H]1CCCC[C@H]1O ZINC000310206563 488079668 /nfs/dbraw/zinc/07/96/68/488079668.db2.gz IWROQROKIODLDS-NXEZZACHSA-N 0 0 237.303 0.999 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000136415405 488102695 /nfs/dbraw/zinc/10/26/95/488102695.db2.gz XLRUOUJJPADHLB-ZJUUUORDSA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)n1ncnc1CN1CCOC[C@@H]1CO ZINC000168833949 487543348 /nfs/dbraw/zinc/54/33/48/487543348.db2.gz XCRVTZSSUIBTGG-JTQLQIEISA-N 0 0 240.307 0.052 10 0 BCAERN CC(C)c1noc(CN2CCOC[C@@H]2CO)n1 ZINC000168896832 487550504 /nfs/dbraw/zinc/55/05/04/487550504.db2.gz CVWMUVZMWMQRSC-VIFPVBQESA-N 0 0 241.291 0.386 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccon1 ZINC000673903312 487473464 /nfs/dbraw/zinc/47/34/64/487473464.db2.gz CAJAYDJJCOIQNI-YUMQZZPRSA-N 0 0 210.233 0.708 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CCOC1 ZINC000673905499 487474381 /nfs/dbraw/zinc/47/43/81/487474381.db2.gz FSKKBQKZJNEPDY-AEJSXWLSSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(Cn1ccnc1)N[C@H]1CCC[C@@H](O)C1 ZINC000673906057 487474713 /nfs/dbraw/zinc/47/47/13/487474713.db2.gz JGVYNDRYIPNVPK-VHSXEESVSA-N 0 0 223.276 0.303 10 0 BCAERN Cn1ccc(CC(=O)NC[C@@H](O)C(C)(C)C)n1 ZINC000679895981 487482993 /nfs/dbraw/zinc/48/29/93/487482993.db2.gz ROXQTMMTHRWTML-SNVBAGLBSA-N 0 0 239.319 0.486 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCN1C ZINC000086189021 487489187 /nfs/dbraw/zinc/48/91/87/487489187.db2.gz IVKJVVZPVXXTAQ-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN O=S1(=O)CCN(C[C@H]2CCC[C@@H](O)C2)CC1 ZINC000227726657 487494451 /nfs/dbraw/zinc/49/44/51/487494451.db2.gz KZLHKNFRUHFQAI-WDEREUQCSA-N 0 0 247.360 0.268 10 0 BCAERN CC(C)(C)[C@H](C[NH3+])NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000381285089 487504670 /nfs/dbraw/zinc/50/46/70/487504670.db2.gz ZIZOQMSGKNXLKX-PRJMDXOYSA-N 0 0 228.292 0.197 10 0 BCAERN COC[C@@H](C)NCc1nnc(C2CC2)n1C ZINC000381348803 487504965 /nfs/dbraw/zinc/50/49/65/487504965.db2.gz ZVBYDBLSMSJMAH-MRVPVSSYSA-N 0 0 224.308 0.817 10 0 BCAERN CN1C[C@H](CNC(=O)N2CCCC2)CC1=O ZINC000664397109 487519853 /nfs/dbraw/zinc/51/98/53/487519853.db2.gz NUQCQFFEELRTMG-VIFPVBQESA-N 0 0 225.292 0.270 10 0 BCAERN Cn1cncc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000685422208 487519904 /nfs/dbraw/zinc/51/99/04/487519904.db2.gz LQSKLNUEIUVFTC-DTWKUNHWSA-N 0 0 223.276 0.453 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)CC[C@H]1CCC[NH2+]1 ZINC000379984799 488164891 /nfs/dbraw/zinc/16/48/91/488164891.db2.gz KCNVKCSSYPNZHJ-ZJUUUORDSA-N 0 0 242.319 0.840 10 0 BCAERN Cc1cnn(CCNC(=O)CCCCO)c1 ZINC000235803081 488016872 /nfs/dbraw/zinc/01/68/72/488016872.db2.gz CZFJPXVBQPEPGE-UHFFFAOYSA-N 0 0 225.292 0.470 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccnnc1 ZINC000677752338 488117586 /nfs/dbraw/zinc/11/75/86/488117586.db2.gz VBRPYXUVMKUDPE-UWVGGRQHSA-N 0 0 221.260 0.510 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000077103092 488151408 /nfs/dbraw/zinc/15/14/08/488151408.db2.gz SKXGLAJJAQKKAE-IUCAKERBSA-N 0 0 200.282 0.998 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)CC[C@H]1CCC[NH2+]1 ZINC000379886033 488155452 /nfs/dbraw/zinc/15/54/52/488155452.db2.gz DBUQIUCWJBEYAB-SNVBAGLBSA-N 0 0 242.319 0.840 10 0 BCAERN Cn1cc(CC(=O)N[C@H]2CCC[C@@H](O)C2)cn1 ZINC000673909034 488178233 /nfs/dbraw/zinc/17/82/33/488178233.db2.gz ZOOFIVMYYVASJB-WDEREUQCSA-N 0 0 237.303 0.382 10 0 BCAERN CCCNC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000224584754 488207116 /nfs/dbraw/zinc/20/71/16/488207116.db2.gz PEDQEWWVEIOSFF-DTWKUNHWSA-N 0 0 200.282 0.999 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ncccc1O ZINC000679370246 488347901 /nfs/dbraw/zinc/34/79/01/488347901.db2.gz OQDFUHUKGGLABV-IUCAKERBSA-N 0 0 236.271 0.821 10 0 BCAERN CCN(C(=O)[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000110351180 490105115 /nfs/dbraw/zinc/10/51/15/490105115.db2.gz LYSJJEGGROERSL-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN COC[C@H](O)CNc1nc(C)nc(C)c1F ZINC000336689403 490123184 /nfs/dbraw/zinc/12/31/84/490123184.db2.gz KCEHZIBLOVFAFH-MRVPVSSYSA-N 0 0 229.255 0.652 10 0 BCAERN CCC[C@@H](NC(=O)[C@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000070619034 490227425 /nfs/dbraw/zinc/22/74/25/490227425.db2.gz ZNXHGJSKNBNUDM-KCJUWKMLSA-N 0 0 228.292 0.498 10 0 BCAERN CNC(=O)CCNc1nc(C)nc(C)c1F ZINC000336775252 490359093 /nfs/dbraw/zinc/35/90/93/490359093.db2.gz YLRSYHBLLVWZQW-UHFFFAOYSA-N 0 0 226.255 0.781 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@]1(O)CCSC1 ZINC000305721582 490471441 /nfs/dbraw/zinc/47/14/41/490471441.db2.gz PJQBRVWJJQRGGP-BKPPORCPSA-N 0 0 201.291 0.379 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@@H](O)C1)C1CC1 ZINC000075156918 490517412 /nfs/dbraw/zinc/51/74/12/490517412.db2.gz MKISSAGDXIZXHX-HTQZYQBOSA-N 0 0 219.306 0.372 10 0 BCAERN COc1cc(C)nc(N[C@@H]2CCNC2=O)n1 ZINC000664132150 490562465 /nfs/dbraw/zinc/56/24/65/490562465.db2.gz AAZBVRBKFVOAEP-SSDOTTSWSA-N 0 0 222.248 0.094 10 0 BCAERN Cc1cc(=O)[nH]cc1C(=O)N[C@H]1C[C@H]1C ZINC000128214113 490574638 /nfs/dbraw/zinc/57/46/38/490574638.db2.gz CAZGIGOKUSIXDT-APPZFPTMSA-N 0 0 206.245 0.822 10 0 BCAERN Cc1nnsc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000077102905 490584503 /nfs/dbraw/zinc/58/45/03/490584503.db2.gz JGBSMYONVUVKHM-SFYZADRCSA-N 0 0 241.316 0.880 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](C)C2CC2)CCOC1 ZINC000401706542 490584873 /nfs/dbraw/zinc/58/48/73/490584873.db2.gz HBDMHFKPSZZJGK-JOYOIKCWSA-N 0 0 227.304 0.954 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)C[C@H]([NH3+])C(C)C ZINC000129015891 490596273 /nfs/dbraw/zinc/59/62/73/490596273.db2.gz NCKKWHMNYOLIEW-DTWKUNHWSA-N 0 0 230.308 0.681 10 0 BCAERN Cn1ccc(N)c(Br)c1=O ZINC000220124049 490614236 /nfs/dbraw/zinc/61/42/36/490614236.db2.gz ZSTDIVFWLAZMQH-UHFFFAOYSA-N 0 0 203.039 0.730 10 0 BCAERN CC(C)[C@H](C)N1CCS(=O)(=O)CC1 ZINC000307301768 490659110 /nfs/dbraw/zinc/65/91/10/490659110.db2.gz URUUKYQUHWTWJS-VIFPVBQESA-N 0 0 205.323 0.761 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000103381743 490673715 /nfs/dbraw/zinc/67/37/15/490673715.db2.gz BAIYBGOXAZUEMB-ONGXEEELSA-N 0 0 242.319 0.396 10 0 BCAERN C[C@@H](O)CC[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000252860186 491081265 /nfs/dbraw/zinc/08/12/65/491081265.db2.gz JPMCCIBYZFGDKP-PSASIEDQSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@@H](CNC(=O)NCCCF)N1CCOCC1 ZINC000137072534 491089979 /nfs/dbraw/zinc/08/99/79/491089979.db2.gz ZDHDNGLDHARQNJ-JTQLQIEISA-N 0 0 247.314 0.366 10 0 BCAERN O=C(NC1(C(F)(F)F)CC1)[C@@H]1CNC(=O)C1 ZINC000229116716 491109017 /nfs/dbraw/zinc/10/90/17/491109017.db2.gz WFVLLIPROCISRY-YFKPBYRVSA-N 0 0 236.193 0.334 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](O)CC[C@H]1C ZINC000399235230 491123342 /nfs/dbraw/zinc/12/33/42/491123342.db2.gz KSLMLZAZJZDYDE-ZNSHCXBVSA-N 0 0 227.304 0.783 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2CCCC[C@H]2CO)n1 ZINC000230181697 491127957 /nfs/dbraw/zinc/12/79/57/491127957.db2.gz YWOQYVHLBYXTLF-UWVGGRQHSA-N 0 0 237.303 0.701 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)c2cnn(C)c2N)o1 ZINC000230724838 491130624 /nfs/dbraw/zinc/13/06/24/491130624.db2.gz CARFXIGVWFJCIE-SSDOTTSWSA-N 0 0 249.274 0.790 10 0 BCAERN COC(=O)c1nc2n(n1)[C@@H]1CCC[C@H]1CN2 ZINC000234619526 582462290 /nfs/dbraw/zinc/46/22/90/582462290.db2.gz NJAKNKJXHVHWIS-NKWVEPMBSA-N 0 0 222.248 0.831 10 0 BCAERN CSCC[C@H]1NC(=S)N(CCF)C1=O ZINC000757129132 582504859 /nfs/dbraw/zinc/50/48/59/582504859.db2.gz ILBZQLKEJAURHJ-ZCFIWIBFSA-N 0 0 236.337 0.794 10 0 BCAERN Nc1nc2n(n1)CCC[C@H]2N1CCOCC1 ZINC000757134901 582513325 /nfs/dbraw/zinc/51/33/25/582513325.db2.gz ZSQFJEFSKCRMHZ-MRVPVSSYSA-N 0 0 223.280 0.027 10 0 BCAERN O=S(=O)(c1ncnc2[nH]cnc21)C(F)F ZINC000757135090 582513580 /nfs/dbraw/zinc/51/35/80/582513580.db2.gz CGJZXWBCFGGSHV-UHFFFAOYSA-N 0 0 234.187 0.349 10 0 BCAERN Cc1cc(N)ccc1N1CC[C@@H]1C(N)=O ZINC000757142538 582523038 /nfs/dbraw/zinc/52/30/38/582523038.db2.gz GAVKFAVYTVGJPK-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccccc1N ZINC000757143575 582523829 /nfs/dbraw/zinc/52/38/29/582523829.db2.gz HHGOYUBWRBEMDH-JTQLQIEISA-N 0 0 205.261 0.328 10 0 BCAERN Cc1nc(Cl)cc(N2CC[C@@H]2C(N)=O)n1 ZINC000757148406 582532846 /nfs/dbraw/zinc/53/28/46/582532846.db2.gz XCKKTJNWXCJVOP-ZCFIWIBFSA-N 0 0 226.667 0.502 10 0 BCAERN NC(=O)[C@H]1CCN1c1ncc(N)cc1Cl ZINC000757153659 582537947 /nfs/dbraw/zinc/53/79/47/582537947.db2.gz VTYYNEGIOHGORX-SSDOTTSWSA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@H]1CCN1CC(=O)c1ccco1 ZINC000757153510 582537981 /nfs/dbraw/zinc/53/79/81/582537981.db2.gz UESJQHVINJLBSR-SSDOTTSWSA-N 0 0 208.217 0.022 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(N)cc(F)c1 ZINC000757153468 582538102 /nfs/dbraw/zinc/53/81/02/582538102.db2.gz TWTYXJQQEZABKN-SECBINFHSA-N 0 0 209.224 0.472 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1nnsc1Cl ZINC000757163183 582545597 /nfs/dbraw/zinc/54/55/97/582545597.db2.gz YUUHKLGDMRWRLH-YFKPBYRVSA-N 0 0 232.696 0.251 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1Cc1cccnc1 ZINC000757192500 582557050 /nfs/dbraw/zinc/55/70/50/582557050.db2.gz MHMBRSQWXMNCSG-NXEZZACHSA-N 0 0 206.245 0.544 10 0 BCAERN CCOC(=O)CCCCSC[C@@H](O)CO ZINC000177409591 535630681 /nfs/dbraw/zinc/63/06/81/535630681.db2.gz KXGSZNCOPWIRQD-VIFPVBQESA-N 0 0 236.333 0.806 10 0 BCAERN C[C@@H](O)CCCn1nc(N)nc1Br ZINC000308351597 582683795 /nfs/dbraw/zinc/68/37/95/582683795.db2.gz YQSHNJLWFAUFAO-RXMQYKEDSA-N 0 0 249.112 0.784 10 0 BCAERN CC[C@](NC(=O)[C@H](C)COC)(C(N)=O)C(C)C ZINC000182555911 535872982 /nfs/dbraw/zinc/87/29/82/535872982.db2.gz CVMIKCDAVIFKDW-BXKDBHETSA-N 0 0 244.335 0.675 10 0 BCAERN COC(=O)CN1CC[C@@H](c2ccncc2)CC1=O ZINC000536959415 517989433 /nfs/dbraw/zinc/98/94/33/517989433.db2.gz NGCUHICFSYOVNY-LLVKDONJSA-N 0 0 248.282 0.961 10 0 BCAERN CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC1=O ZINC000227999602 522009180 /nfs/dbraw/zinc/00/91/80/522009180.db2.gz XIQXUFYJMBDYSU-XHNCKOQMSA-N 0 0 212.293 0.672 10 0 BCAERN CNS(=O)(=O)c1cc(C)ccc1O ZINC000057340222 522271896 /nfs/dbraw/zinc/27/18/96/522271896.db2.gz UCLDEBYCDUUZSA-UHFFFAOYSA-N 0 0 201.247 0.609 10 0 BCAERN COC(=O)C1([C@H](O)c2nccn2C)CC1 ZINC000238853086 522859457 /nfs/dbraw/zinc/85/94/57/522859457.db2.gz IIAAMQOSLCFPOB-SSDOTTSWSA-N 0 0 210.233 0.407 10 0 BCAERN COC(=O)[C@@H]1CC(=O)c2cc(F)cc(N)c2O1 ZINC000057347273 523669399 /nfs/dbraw/zinc/66/93/99/523669399.db2.gz NSLVQOBFVDCGDX-VIFPVBQESA-N 0 0 239.202 0.915 10 0 BCAERN COCCNc1nc(N)c(C(=O)OC)s1 ZINC000164049369 523966970 /nfs/dbraw/zinc/96/69/70/523966970.db2.gz IQQQOBRYQOTGAD-UHFFFAOYSA-N 0 0 231.277 0.570 10 0 BCAERN CCc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013575 524071922 /nfs/dbraw/zinc/07/19/22/524071922.db2.gz VWVSXGJJDCBNMQ-VHSXEESVSA-N 0 0 244.254 0.830 10 0 BCAERN O=C1N=c2cc(Cl)nc(Cl)c2=N1 ZINC000307257859 534783406 /nfs/dbraw/zinc/78/34/06/534783406.db2.gz BLZICOWQTKMIDM-UHFFFAOYSA-N 0 0 202.000 0.761 10 0 BCAERN COc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229014094 524448610 /nfs/dbraw/zinc/44/86/10/524448610.db2.gz YXDIGZIYLZXUGO-BDAKNGLRSA-N 0 0 246.226 0.276 10 0 BCAERN CC(C)c1nccn1C[C@](C)([NH3+])C(=O)[O-] ZINC000045430365 582878203 /nfs/dbraw/zinc/87/82/03/582878203.db2.gz IORVGDZBBBLICM-JTQLQIEISA-N 0 0 211.265 0.809 10 0 BCAERN CCN[C@@H](Cn1cccn1)C(=O)OCC ZINC000045434933 582879008 /nfs/dbraw/zinc/87/90/08/582879008.db2.gz MDWWDOSEPLZDQI-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CC[NH2+][C@@](C)(CCn1cccn1)C(=O)[O-] ZINC000045435165 582879131 /nfs/dbraw/zinc/87/91/31/582879131.db2.gz HYHKRVIOMDKMCR-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN CCCN[C@@H](Cn1cccn1)C(=O)OC ZINC000045434945 582879185 /nfs/dbraw/zinc/87/91/85/582879185.db2.gz QMTMFVLEIFSCQL-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCC[NH2+][C@](C)(Cn1cncn1)C(=O)[O-] ZINC000045435945 582879313 /nfs/dbraw/zinc/87/93/13/582879313.db2.gz UNWGPECYXSYJMH-SECBINFHSA-N 0 0 212.253 0.121 10 0 BCAERN O=C([O-])[C@@H](Cn1cc(Cl)cn1)[NH2+]C1CC1 ZINC000045436770 582880120 /nfs/dbraw/zinc/88/01/20/582880120.db2.gz OBEGMJCLMKHKQA-MRVPVSSYSA-N 0 0 229.667 0.742 10 0 BCAERN CN[C@@](C)(Cn1cc(Cl)cn1)C(=O)OC ZINC000045436839 582880165 /nfs/dbraw/zinc/88/01/65/582880165.db2.gz UMLJXJJNFNGWMA-VIFPVBQESA-N 0 0 231.683 0.688 10 0 BCAERN Cc1nc(C)n(CC[C@](C)([NH3+])C(=O)[O-])n1 ZINC000045459467 582880278 /nfs/dbraw/zinc/88/02/78/582880278.db2.gz CGYDEPMKUOIIDB-VIFPVBQESA-N 0 0 212.253 0.087 10 0 BCAERN C[NH2+][C@](C)(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045437044 582880282 /nfs/dbraw/zinc/88/02/82/582880282.db2.gz ZZFQVIDLMUCXKF-MRVPVSSYSA-N 0 0 217.656 0.599 10 0 BCAERN Cc1cc(N2NN=C3C(=O)NC(=O)[C@H]32)ccc1F ZINC000229015064 525099878 /nfs/dbraw/zinc/09/98/78/525099878.db2.gz CKLCNAAMCVYFPC-BDAKNGLRSA-N 0 0 248.217 0.715 10 0 BCAERN Cc1cc(-c2cc(C)nc(CO)n2)n(C)n1 ZINC000062701322 526039515 /nfs/dbraw/zinc/03/95/15/526039515.db2.gz GRKMYLJWCHUGAN-UHFFFAOYSA-N 0 0 218.260 0.986 10 0 BCAERN Cc1c[nH]c(=O)n(CN2CCCCC2)c1=O ZINC000334161342 526096584 /nfs/dbraw/zinc/09/65/84/526096584.db2.gz ZBPJSHKTKCDFRK-UHFFFAOYSA-N 0 0 223.276 0.701 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H](CO)[C@H]2C1 ZINC000306988806 526427270 /nfs/dbraw/zinc/42/72/70/526427270.db2.gz RLLYBFARNPFVAB-AEJSXWLSSA-N 0 0 243.303 0.861 10 0 BCAERN O=C1CCCN1CCCN1CCNC1=O ZINC000145604516 526974377 /nfs/dbraw/zinc/97/43/77/526974377.db2.gz VIYGEHNKCNEDKC-UHFFFAOYSA-N 0 0 211.265 0.024 10 0 BCAERN CC(C)OC(=O)N(C)[C@@H]1CCN(C)C1=O ZINC000495866014 527810206 /nfs/dbraw/zinc/81/02/06/527810206.db2.gz CGLUMRNHIXTBHQ-MRVPVSSYSA-N 0 0 214.265 0.694 10 0 BCAERN CCOC(=O)[C@H](C)N1C[C@@H](C)C[C@H](O)C1 ZINC000401607129 527958928 /nfs/dbraw/zinc/95/89/28/527958928.db2.gz GLQHPYXCEALFLX-GUBZILKMSA-N 0 0 215.293 0.641 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000307272113 528809696 /nfs/dbraw/zinc/80/96/96/528809696.db2.gz NSCAWALBMXLJLH-DTWKUNHWSA-N 0 0 221.322 0.571 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261965939 535165737 /nfs/dbraw/zinc/16/57/37/535165737.db2.gz PZOZTWIQBLSELB-BBBLOLIVSA-N 0 0 214.309 0.524 10 0 BCAERN CC1(C)C[C@@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000226228152 535366504 /nfs/dbraw/zinc/36/65/04/535366504.db2.gz DEEJHVSUPUXDDE-HTQZYQBOSA-N 0 0 210.277 0.285 10 0 BCAERN CCOCCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000077762725 535618832 /nfs/dbraw/zinc/61/88/32/535618832.db2.gz UVLIZRGSKCLKLE-GHMZBOCLSA-N 0 0 244.335 0.873 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660822 535646992 /nfs/dbraw/zinc/64/69/92/535646992.db2.gz QDJYANCOTUALAF-IVZWLZJFSA-N 0 0 249.376 0.766 10 0 BCAERN CC[C@@H](O)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173758929 535813420 /nfs/dbraw/zinc/81/34/20/535813420.db2.gz NAXAWQRVJWGKKZ-NXEZZACHSA-N 0 0 240.307 0.257 10 0 BCAERN CC[C@@H]1CO[C@@H](C)CN1Cc1noc(CN)n1 ZINC000261542198 535843639 /nfs/dbraw/zinc/84/36/39/535843639.db2.gz NRWNMUOSCDFULB-DTWKUNHWSA-N 0 0 240.307 0.528 10 0 BCAERN CN(C(=O)N1CCSCC1)C1(CO)CC1 ZINC000334623430 536019595 /nfs/dbraw/zinc/01/95/95/536019595.db2.gz MHZASWLZMHZFEO-UHFFFAOYSA-N 0 0 230.333 0.612 10 0 BCAERN COC(=O)C[C@@H]1CN([C@H]2CCOC2)CCO1 ZINC000252708191 536322703 /nfs/dbraw/zinc/32/27/03/536322703.db2.gz ZKRZOFDMHKTUPB-VHSXEESVSA-N 0 0 229.276 0.039 10 0 BCAERN CN(CCCCCO)C(=O)N1CCOCC1 ZINC000227051967 536330288 /nfs/dbraw/zinc/33/02/88/536330288.db2.gz TZFDCYUWKKYJBV-UHFFFAOYSA-N 0 0 230.308 0.533 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@H](SC)C2)CCOC1 ZINC000335434974 536828086 /nfs/dbraw/zinc/82/80/86/536828086.db2.gz MDWLKQJAIFYZFX-ONGXEEELSA-N 0 0 245.344 0.756 10 0 BCAERN CC[C@@]([NH3+])(CC[S@@](C)(=N)=O)C(=O)[O-] ZINC000005923810 560203768 /nfs/dbraw/zinc/20/37/68/560203768.db2.gz YAFHJNXECLHMKP-UHLUBPPHSA-N 0 0 208.283 0.245 10 0 in-vitro BCAERN CCCn1nnc(N)c1-c1ccnn1C ZINC000725257607 538067826 /nfs/dbraw/zinc/06/78/26/538067826.db2.gz TVXHWOPBKPDTNO-UHFFFAOYSA-N 0 0 206.253 0.671 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCC[C@H]2O)c1 ZINC000725250945 538028267 /nfs/dbraw/zinc/02/82/67/538028267.db2.gz BTEAUUMBBDUJFS-DTWKUNHWSA-N 0 0 230.289 0.373 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCC[C@@H]2O)c1 ZINC000725250943 538028471 /nfs/dbraw/zinc/02/84/71/538028471.db2.gz BTEAUUMBBDUJFS-BDAKNGLRSA-N 0 0 230.289 0.373 10 0 BCAERN Nc1cnn(CCn2cc(Cl)cn2)n1 ZINC000725250721 538027797 /nfs/dbraw/zinc/02/77/97/538027797.db2.gz PQLRCCYBYCJJHI-UHFFFAOYSA-N 0 0 212.644 0.410 10 0 BCAERN Cn1nccc1-c1cc(=O)[nH]c(CCC[NH3+])n1 ZINC000725256940 538060975 /nfs/dbraw/zinc/06/09/75/538060975.db2.gz BXDOMIACDPGXSD-UHFFFAOYSA-N 0 0 233.275 0.474 10 0 BCAERN CC(F)(F)Cn1cc(N)c(=O)[nH]c1=O ZINC000704719423 582950067 /nfs/dbraw/zinc/95/00/67/582950067.db2.gz PNOHQLMXNXEOQW-UHFFFAOYSA-N 0 0 205.164 0.186 10 0 BCAERN COC(=O)c1nn(CC(C)(F)F)cc1N ZINC000704716577 582950078 /nfs/dbraw/zinc/95/00/78/582950078.db2.gz BVBSTDUYJSARLX-UHFFFAOYSA-N 0 0 219.191 0.907 10 0 BCAERN Cn1cnc([C@H]2NCCc3nc[nH]c32)c1 ZINC000400516403 566269709 /nfs/dbraw/zinc/26/97/09/566269709.db2.gz VXBQTWJQJYKHDT-SNVBAGLBSA-N 0 0 203.249 0.378 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@@H]2C ZINC000300941902 566271841 /nfs/dbraw/zinc/27/18/41/566271841.db2.gz DRJJBKWMQYCHSI-OYNCUSHFSA-N 0 0 200.234 0.744 10 0 BCAERN C[C@@H]1C[C@H](O)CN1c1ccc(C=O)cn1 ZINC000307480558 566279207 /nfs/dbraw/zinc/27/92/07/566279207.db2.gz PCAYIHALQVXIQL-SCZZXKLOSA-N 0 0 206.245 0.854 10 0 BCAERN COc1ccccc1Cn1ncc(N)n1 ZINC000074205796 566276385 /nfs/dbraw/zinc/27/63/85/566276385.db2.gz SYDKVHHRIFKBRU-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN COC(=O)[C@H]1Cc2cc(OC)ccc2C(=O)O1 ZINC000229963374 566369282 /nfs/dbraw/zinc/36/92/82/566369282.db2.gz OUOKFVAWKOCQNB-SNVBAGLBSA-N 0 0 236.223 0.950 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@H](O)C(C)(C)C ZINC000324316486 566369339 /nfs/dbraw/zinc/36/93/39/566369339.db2.gz GJMWGCPHORVSNG-QMMMGPOBSA-N 0 0 225.292 0.855 10 0 BCAERN [NH3+]Cc1nnn(C2CCCC2)c1C(=O)[O-] ZINC000675051969 566375607 /nfs/dbraw/zinc/37/56/07/566375607.db2.gz ZGPDAEHGUARNDY-UHFFFAOYSA-N 0 0 210.237 0.550 10 0 BCAERN CNS(=O)(=O)[C@H](C)[C@H]1CCCCO1 ZINC000669376059 566421920 /nfs/dbraw/zinc/42/19/20/566421920.db2.gz DGVCWORMDGGYRI-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CC[C@@H]1C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375960 566422035 /nfs/dbraw/zinc/42/20/35/566422035.db2.gz ZWVDXSHSQMTTCF-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@@H]1CO[C@@H](C(C)C)C1 ZINC000669376110 566423243 /nfs/dbraw/zinc/42/32/43/566423243.db2.gz FZDSVHMNELBAEH-JGVFFNPUSA-N 0 0 207.295 0.349 10 0 BCAERN CCNC(=O)NC[C@H](N)C(F)(F)C(F)(F)F ZINC000669380747 566425493 /nfs/dbraw/zinc/42/54/93/566425493.db2.gz VKBMJDHDBHEFGZ-BYPYZUCNSA-N 0 0 249.183 0.830 10 0 BCAERN Nc1cn(CC2CCOCC2)ccc1=O ZINC000133152584 566456477 /nfs/dbraw/zinc/45/64/77/566456477.db2.gz FJMOCTGZWJFNQB-UHFFFAOYSA-N 0 0 208.261 0.857 10 0 BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000013541531 571703313 /nfs/dbraw/zinc/70/33/13/571703313.db2.gz JWBXCSQZLLIOCI-UTLUCORTSA-N 0 0 244.335 0.975 10 0 endogenous,in-man BCAERN CSCC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000013538197 571703657 /nfs/dbraw/zinc/70/36/57/571703657.db2.gz MTWJTFBVRDGROD-JGVFFNPUSA-N 0 0 246.332 0.061 10 0 endogenous,in-man BCAERN C[NH+](C)CC(=O)N[C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@H]12 ZINC000725263387 566308917 /nfs/dbraw/zinc/30/89/17/566308917.db2.gz XRTBISMGDSCUAW-AATLWQCWSA-N 0 0 240.303 0.164 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000050027433 574415038 /nfs/dbraw/zinc/41/50/38/574415038.db2.gz OCYROESYHWUPBP-DJLDLDEBSA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN Cc1ccc(CCn2cc(N)nn2)nc1 ZINC000399822746 583210186 /nfs/dbraw/zinc/21/01/86/583210186.db2.gz XPQPNKSXMPIBIO-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN COC[C@H](C)C(=O)NCC[S@@](=O)C(C)(C)C ZINC000112299069 588789761 /nfs/dbraw/zinc/78/97/61/588789761.db2.gz SOQXBWXLOSHPQO-FVMDXXJSSA-N 0 0 249.376 0.932 10 0 BCAERN COCCC(C)(C)CNCC(=O)OC ZINC000234619864 582462671 /nfs/dbraw/zinc/46/26/71/582462671.db2.gz MOFLZOOXNIVXBB-UHFFFAOYSA-N 0 0 203.282 0.812 10 0 BCAERN COC(=O)c1csc([C@@H](O)[C@H](C)OC)n1 ZINC000757124743 582499265 /nfs/dbraw/zinc/49/92/65/582499265.db2.gz CPKIEQVUXAVIDE-FSPLSTOPSA-N 0 0 231.273 0.998 10 0 BCAERN COCCOCCCn1cc(C)c(N)n1 ZINC000235020860 582504494 /nfs/dbraw/zinc/50/44/94/582504494.db2.gz RVPWNFRARCTHGK-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN CC(C)[C@H]1NC(=S)N(CCF)C1=O ZINC000757130961 582504809 /nfs/dbraw/zinc/50/48/09/582504809.db2.gz NBTZCXGONWARRS-ZCFIWIBFSA-N 0 0 204.270 0.697 10 0 BCAERN CCC[C@H]1NC(=S)N(CCF)C1=O ZINC000757134827 582513302 /nfs/dbraw/zinc/51/33/02/582513302.db2.gz ZJPPJZKNFNPWER-ZCFIWIBFSA-N 0 0 204.270 0.841 10 0 BCAERN CCC[C@H]1CCN[C@]2(CCS(=O)(=O)C2)O1 ZINC000757140258 582520475 /nfs/dbraw/zinc/52/04/75/582520475.db2.gz AXLVOGKOYRXCJY-VHSXEESVSA-N 0 0 233.333 0.680 10 0 BCAERN CC1(C)CNC2(COC2)OC12CCOCC2 ZINC000757142536 582523052 /nfs/dbraw/zinc/52/30/52/582523052.db2.gz LKQSSIOEPOPZED-UHFFFAOYSA-N 0 0 227.304 0.908 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)nc(Cl)n1 ZINC000757143388 582523605 /nfs/dbraw/zinc/52/36/05/582523605.db2.gz HEQKHMVBEFJCAQ-VKHMYHEASA-N 0 0 248.073 0.242 10 0 BCAERN NC(=O)[C@H]1CCN1c1csc(C=O)c1 ZINC000757143585 582523904 /nfs/dbraw/zinc/52/39/04/582523904.db2.gz MCDWHYGUYDWGFE-MRVPVSSYSA-N 0 0 210.258 0.625 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(F)ccc1N ZINC000757144868 582525254 /nfs/dbraw/zinc/52/52/54/582525254.db2.gz KFCMLIXFRQCGCI-QMMMGPOBSA-N 0 0 209.224 0.472 10 0 BCAERN C1OCC12CCO[C@@]1(CN3CCC1CC3)N2 ZINC000757144798 582525464 /nfs/dbraw/zinc/52/54/64/582525464.db2.gz GTPKXJCQMPPGHY-GFCCVEGCSA-N 0 0 224.304 0.187 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)[O-])C1 ZINC000393389315 582536559 /nfs/dbraw/zinc/53/65/59/582536559.db2.gz AJLDXSSCSSBSGM-RKDXNWHRSA-N 0 0 228.292 0.308 10 0 BCAERN C[NH+](C)CC(=O)N[C@H]1CC[C@H](CC(=O)[O-])C1 ZINC000393389310 582536860 /nfs/dbraw/zinc/53/68/60/582536860.db2.gz AJLDXSSCSSBSGM-IUCAKERBSA-N 0 0 228.292 0.308 10 0 BCAERN C[NH2+][C@@H](CSCc1occc1C)C(N)=O ZINC000757162805 582545651 /nfs/dbraw/zinc/54/56/51/582545651.db2.gz BFZZZPJAKHSDLX-QMMMGPOBSA-N 0 0 228.317 0.895 10 0 BCAERN Cc1nc(=N)n([C@@H](C)C2CCOCC2)[nH]1 ZINC000757165053 582546706 /nfs/dbraw/zinc/54/67/06/582546706.db2.gz DMPKGBQNIQORGZ-ZETCQYMHSA-N 0 0 210.281 0.987 10 0 BCAERN O=Cc1cn([C@H]2C[NH+]3CCC2CC3)nc1C(=O)[O-] ZINC000757168697 582550118 /nfs/dbraw/zinc/55/01/18/582550118.db2.gz LCRMUAQMPAQCJX-JTQLQIEISA-N 0 0 249.270 0.661 10 0 BCAERN CCOC(=O)C[C@H]([NH3+])Cc1nccs1 ZINC000757170985 582550702 /nfs/dbraw/zinc/55/07/02/582550702.db2.gz MFYDPGBBDRLIMA-SSDOTTSWSA-N 0 0 214.290 0.966 10 0 BCAERN CN(C)c1nc(=O)c(-c2ccccn2)c(N)[nH]1 ZINC000757178715 582553392 /nfs/dbraw/zinc/55/33/92/582553392.db2.gz HWODYPASRVEGKE-UHFFFAOYSA-N 0 0 231.259 0.892 10 0 BCAERN Nc1ccccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757184622 582554061 /nfs/dbraw/zinc/55/40/61/582554061.db2.gz LWOMSCHXDNUXFI-BDAKNGLRSA-N 0 0 206.245 0.656 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc(=O)[nH]c1 ZINC000757188531 582556118 /nfs/dbraw/zinc/55/61/18/582556118.db2.gz GAVLEBPHJVZSLJ-SFYZADRCSA-N 0 0 208.217 0.175 10 0 BCAERN CCCn1cc(CS(N)(=O)=O)c(C)n1 ZINC000757195817 582558317 /nfs/dbraw/zinc/55/83/17/582558317.db2.gz KFOUZBKDPCTCRK-UHFFFAOYSA-N 0 0 217.294 0.390 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc2n[nH]cc2c1 ZINC000757195116 582558535 /nfs/dbraw/zinc/55/85/35/582558535.db2.gz ZTQITVCCMMICTM-NXEZZACHSA-N 0 0 231.255 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1[nH]nc2c1CCCC2 ZINC000757193775 582558540 /nfs/dbraw/zinc/55/85/40/582558540.db2.gz RSLNPUQKDZCMHU-DTWKUNHWSA-N 0 0 235.287 0.676 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc2n[nH]cc2c1 ZINC000757195118 582558663 /nfs/dbraw/zinc/55/86/63/582558663.db2.gz ZTQITVCCMMICTM-UWVGGRQHSA-N 0 0 231.255 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](c2cncnc2)C1 ZINC000757220304 582562820 /nfs/dbraw/zinc/56/28/20/582562820.db2.gz YJVQNHGWSWERCY-YUMQZZPRSA-N 0 0 207.233 0.254 10 0 BCAERN CCOC(=O)c1ccnc(CCOC)n1 ZINC000300718900 582569106 /nfs/dbraw/zinc/56/91/06/582569106.db2.gz AYWQCKYBUSVREZ-UHFFFAOYSA-N 0 0 210.233 0.842 10 0 BCAERN Cc1cnn(C[C@]([NH3+])(C(=O)[O-])C2CC2)c1 ZINC000068943204 582594415 /nfs/dbraw/zinc/59/44/15/582594415.db2.gz KDGOXPRSTYVJKB-SNVBAGLBSA-N 0 0 209.249 0.384 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)N(C)CC(=O)[O-])C1 ZINC000049227519 582640738 /nfs/dbraw/zinc/64/07/38/582640738.db2.gz RZJAESJJFDZLEV-VIFPVBQESA-N 0 0 243.307 0.197 10 0 BCAERN NC(=O)c1cc2n(n1)[C@H]1CCC[C@H]1CN2 ZINC000236283563 582645375 /nfs/dbraw/zinc/64/53/75/582645375.db2.gz JKGUYHBBDLSTHG-XPUUQOCRSA-N 0 0 206.249 0.749 10 0 BCAERN Cc1ccsc1CNC1CS(=O)(=O)C1 ZINC000307757103 582656345 /nfs/dbraw/zinc/65/63/45/582656345.db2.gz KBOGZDZTTYHUTQ-UHFFFAOYSA-N 0 0 231.342 0.943 10 0 BCAERN OCc1nc2n(n1)[C@@H](C(F)F)CCN2 ZINC000236514980 582658293 /nfs/dbraw/zinc/65/82/93/582658293.db2.gz JJSSPGCJJJQCNL-SCSAIBSYSA-N 0 0 204.180 0.392 10 0 BCAERN O=Cc1ccccc1N1C[C@@H](O)[C@@H](O)C1 ZINC000236614649 582662313 /nfs/dbraw/zinc/66/23/13/582662313.db2.gz SDWOUGPFNDIJKL-PHIMTYICSA-N 0 0 207.229 0.041 10 0 BCAERN Nc1ncccc1C[C@@H](O)c1cn[nH]c1 ZINC000379782842 582683430 /nfs/dbraw/zinc/68/34/30/582683430.db2.gz GSTUMTNMIZXELU-SECBINFHSA-N 0 0 204.233 0.663 10 0 BCAERN CC(C)Oc1cnn(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000379786901 582683401 /nfs/dbraw/zinc/68/34/01/582683401.db2.gz UVKNIGXCSONXJK-QMMMGPOBSA-N 0 0 213.237 0.082 10 0 BCAERN COCCC(=O)[C@@H](C)C(=O)[C@@H]1CCOC1 ZINC000379841256 582684213 /nfs/dbraw/zinc/68/42/13/582684213.db2.gz DCALDHIWVRKKMD-RKDXNWHRSA-N 0 0 214.261 0.834 10 0 BCAERN COCC(COC)n1ccc(=O)c(N)c1 ZINC000725249060 582740882 /nfs/dbraw/zinc/74/08/82/582740882.db2.gz ZVINUMOIYVDMKB-UHFFFAOYSA-N 0 0 212.249 0.264 10 0 BCAERN O=C(OCCc1cccnc1)[C@@H]1CNC(=O)C1 ZINC000113665730 588848183 /nfs/dbraw/zinc/84/81/83/588848183.db2.gz ZHYFHCAFLHAGMS-JTQLQIEISA-N 0 0 234.255 0.303 10 0 BCAERN CCOC(=O)c1noc([C@H]2[C@@H]3COC[C@@H]32)n1 ZINC000385974741 582821354 /nfs/dbraw/zinc/82/13/54/582821354.db2.gz PNSIFKRYIXLQJS-ZMONIFLSSA-N 0 0 224.216 0.606 10 0 BCAERN C=CCc1c(O)n2ncc(C)c2[nH]c1=O ZINC000386719531 582837311 /nfs/dbraw/zinc/83/73/11/582837311.db2.gz ZOAGNFGRIOHWQL-ZETCQYMHSA-N 0 0 205.217 0.976 10 0 BCAERN C[NH2+][C@](C)(CCCn1ccnc1)C(=O)[O-] ZINC000045432161 582878077 /nfs/dbraw/zinc/87/80/77/582878077.db2.gz CMYFGUJDAKEKCG-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN CC[NH2+][C@](C)(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045437049 582880461 /nfs/dbraw/zinc/88/04/61/582880461.db2.gz OPQKVNYENNLZPF-SECBINFHSA-N 0 0 231.683 0.989 10 0 BCAERN COC1CC(Cn2cc(N)ccc2=O)C1 ZINC000703853266 582937032 /nfs/dbraw/zinc/93/70/32/582937032.db2.gz SQGIPBMKFFSRFO-UHFFFAOYSA-N 0 0 208.261 0.856 10 0 BCAERN Cc1nc(C)c(Cn2cc(N)nn2)s1 ZINC000707912283 582968939 /nfs/dbraw/zinc/96/89/39/582968939.db2.gz FKEZNGABFUMFRT-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN Cc1n[nH]nc1NC(=O)[C@@H]1CCCO[C@H]1C ZINC000892887173 583004751 /nfs/dbraw/zinc/00/47/51/583004751.db2.gz KERBPDCURGNKLZ-JGVFFNPUSA-N 0 0 224.264 0.867 10 0 BCAERN C[C@H](C[S@@](C)=O)N(C)CC(F)(F)CN ZINC000398935886 583167998 /nfs/dbraw/zinc/16/79/98/583167998.db2.gz HMRIXTNFODDSOV-NXSYQRQQSA-N 0 0 228.308 0.279 10 0 BCAERN CC1(C)OC[C@H](CNC(=O)n2ccnc2)O1 ZINC000141662919 583600185 /nfs/dbraw/zinc/60/01/85/583600185.db2.gz VTTWIXYSKSTPEY-QMMMGPOBSA-N 0 0 225.248 0.592 10 0 BCAERN CC1=NO[C@@H](CNCc2ccnc(N(C)C)n2)C1 ZINC000895306940 583644435 /nfs/dbraw/zinc/64/44/35/583644435.db2.gz LMYOHNOUWDTWBT-LLVKDONJSA-N 0 0 249.318 0.797 10 0 BCAERN CC1=NO[C@H](CNCc2ccnc(N(C)C)n2)C1 ZINC000895306941 583644535 /nfs/dbraw/zinc/64/45/35/583644535.db2.gz LMYOHNOUWDTWBT-NSHDSACASA-N 0 0 249.318 0.797 10 0 BCAERN CCCCn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000145456389 583932358 /nfs/dbraw/zinc/93/23/58/583932358.db2.gz HJVCWUPFWMMXML-SECBINFHSA-N 0 0 211.265 0.638 10 0 BCAERN COCC[NH2+]C[C@H](O)C(Cl)(Cl)Cl ZINC000669383333 583950066 /nfs/dbraw/zinc/95/00/66/583950066.db2.gz SQEPZBFWEXLSQJ-YFKPBYRVSA-N 0 0 236.526 0.954 10 0 BCAERN Cc1nnc(Cc2csc(N)n2)n1C ZINC000042013773 584124966 /nfs/dbraw/zinc/12/49/66/584124966.db2.gz UQOPKODDFUOXOS-UHFFFAOYSA-N 0 0 209.278 0.753 10 0 BCAERN CO[C@H](C)C(=O)N[C@H](C)c1cc(=O)[nH][nH]1 ZINC000898867670 584162335 /nfs/dbraw/zinc/16/23/35/584162335.db2.gz BQUKYZNEPHHEGA-PHDIDXHHSA-N 0 0 213.237 0.327 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H](O)C(C)(C)O ZINC000900066339 584270982 /nfs/dbraw/zinc/27/09/82/584270982.db2.gz XRZZNYXESCFBAR-HTQZYQBOSA-N 0 0 203.282 0.279 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000900251211 584289467 /nfs/dbraw/zinc/28/94/67/584289467.db2.gz GZOFHDHATHFLFY-UTSBZEJYSA-N 0 0 240.303 0.051 10 0 BCAERN CC[C@@H](O)[C@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000900540151 584323918 /nfs/dbraw/zinc/32/39/18/584323918.db2.gz ZDGCZLHRCMNDOZ-GXSJLCMTSA-N 0 0 237.303 0.673 10 0 BCAERN O=Cc1ccc(N2CCO[C@@H](CO)C2)o1 ZINC000088092563 584907402 /nfs/dbraw/zinc/90/74/02/584907402.db2.gz TYKCTDPFASLKKZ-SECBINFHSA-N 0 0 211.217 0.290 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cn(C)cn1 ZINC000260973643 585024303 /nfs/dbraw/zinc/02/43/03/585024303.db2.gz ONDRPXKKBXMDDP-UHFFFAOYSA-N 0 0 221.220 0.382 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc[nH]c1 ZINC000260989314 585024343 /nfs/dbraw/zinc/02/43/43/585024343.db2.gz SCYUYEGDRCMRIO-UHFFFAOYSA-N 0 0 206.205 0.977 10 0 BCAERN Nc1nc(=S)[nH]c([C@@H]2CCCOC2)n1 ZINC000137325500 585025212 /nfs/dbraw/zinc/02/52/12/585025212.db2.gz HQCJSTBRKAQFMR-RXMQYKEDSA-N 0 0 212.278 0.637 10 0 BCAERN COC[C@H](C)C(=O)NCC(=O)OCC1CC1 ZINC000103434257 585102626 /nfs/dbraw/zinc/10/26/26/585102626.db2.gz WCWUHGKDHXUVHI-QMMMGPOBSA-N 0 0 229.276 0.338 10 0 BCAERN COC[C@@H](C)C(=O)OCC(=O)NC(C)C ZINC000103552344 585336002 /nfs/dbraw/zinc/33/60/02/585336002.db2.gz DIUCMNZZIXFTKV-MRVPVSSYSA-N 0 0 217.265 0.337 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC(F)F ZINC000103651747 586266136 /nfs/dbraw/zinc/26/61/36/586266136.db2.gz QCQDEBUZAZZXKZ-CRCLSJGQSA-N 0 0 208.160 0.604 10 0 BCAERN Nc1nc(-c2cc[nH]n2)nc2[nH]ccc21 ZINC000757567533 586335419 /nfs/dbraw/zinc/33/54/19/586335419.db2.gz NTDXFBJGXMUVCW-UHFFFAOYSA-N 0 0 200.205 0.882 10 0 BCAERN COC[C@H](C)C(=O)OCCn1ccccc1=O ZINC000103688717 586412562 /nfs/dbraw/zinc/41/25/62/586412562.db2.gz SDVFRSLIBWPAOK-JTQLQIEISA-N 0 0 239.271 0.674 10 0 BCAERN COCCOCCOC(=O)[C@H](C)COC ZINC000103696727 586417123 /nfs/dbraw/zinc/41/71/23/586417123.db2.gz YXPNNUCRHQDHPQ-SECBINFHSA-N 0 0 220.265 0.475 10 0 BCAERN CCOC[C@H](O)c1ncc(C(=O)OC)s1 ZINC000757123970 586426343 /nfs/dbraw/zinc/42/63/43/586426343.db2.gz MKAHXOSOIJUSTN-LURJTMIESA-N 0 0 231.273 1.000 10 0 BCAERN COc1ccc2[nH]cc(S(N)(=O)=O)c2c1 ZINC000757137216 586426983 /nfs/dbraw/zinc/42/69/83/586426983.db2.gz YHHDBMRVACJWFY-UHFFFAOYSA-N 0 0 226.257 0.824 10 0 BCAERN CCC[C@@H]1CCN[C@]2(CCS(=O)(=O)C2)O1 ZINC000757140241 586427707 /nfs/dbraw/zinc/42/77/07/586427707.db2.gz AXLVOGKOYRXCJY-NXEZZACHSA-N 0 0 233.333 0.680 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC[C@@H](C1CC1)O2 ZINC000757151488 586428738 /nfs/dbraw/zinc/42/87/38/586428738.db2.gz QRMAAJHPMSZATK-UWVGGRQHSA-N 0 0 231.317 0.290 10 0 BCAERN N[C@H](CS(=O)(=O)N1CCC1)c1ccccn1 ZINC000757151713 586429508 /nfs/dbraw/zinc/42/95/08/586429508.db2.gz JHRPBTMGEMFVCG-SECBINFHSA-N 0 0 241.316 0.117 10 0 BCAERN NC(=O)[C@H]1CCN1CC1(CC(N)=S)CC1 ZINC000757162413 586432256 /nfs/dbraw/zinc/43/22/56/586432256.db2.gz YKKPHDPKGALTLA-SSDOTTSWSA-N 0 0 227.333 0.002 10 0 BCAERN C[C@H]1C[C@H]1[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180241 586433664 /nfs/dbraw/zinc/43/36/64/586433664.db2.gz YBXANISQUXWJRN-POYBYMJQSA-N 0 0 209.249 0.616 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC12CC(CF)(CF)C2 ZINC000757185213 586434121 /nfs/dbraw/zinc/43/41/21/586434121.db2.gz PYYJHSBCQJSZNQ-ZETCQYMHSA-N 0 0 219.231 0.996 10 0 BCAERN COc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])sn1 ZINC000757187171 586434631 /nfs/dbraw/zinc/43/46/31/586434631.db2.gz CXFNBLWEOBGKLM-WDSKDSINSA-N 0 0 228.273 0.539 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c(C)n1 ZINC000757187455 586434658 /nfs/dbraw/zinc/43/46/58/586434658.db2.gz DRBWTSOAQDNNKV-DTWKUNHWSA-N 0 0 223.276 0.599 10 0 BCAERN COc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])sn1 ZINC000757187166 586434714 /nfs/dbraw/zinc/43/47/14/586434714.db2.gz CXFNBLWEOBGKLM-RITPCOANSA-N 0 0 228.273 0.539 10 0 BCAERN Cc1cncc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757190515 586435405 /nfs/dbraw/zinc/43/54/05/586435405.db2.gz JLIAASLTNYYEHO-NXEZZACHSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1Cc1ccncc1 ZINC000757191578 586435896 /nfs/dbraw/zinc/43/58/96/586435896.db2.gz KVLQEQYLHLZAMQ-VHSXEESVSA-N 0 0 206.245 0.544 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@@H]1Cc2ccccc2O1 ZINC000757192919 586436136 /nfs/dbraw/zinc/43/61/36/586436136.db2.gz OJGMHAJIKBGFOY-UMNHJUIQSA-N 0 0 233.267 0.910 10 0 BCAERN CCCc1nnsc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193915 586436439 /nfs/dbraw/zinc/43/64/39/586436439.db2.gz URZRWDKZHQXJGB-RQJHMYQMSA-N 0 0 241.316 0.878 10 0 BCAERN CCn1cc([C@@H]2CC[NH2+][C@H](C(=O)[O-])C2)cn1 ZINC000757230060 586443361 /nfs/dbraw/zinc/44/33/61/586443361.db2.gz FZZKBNFYRHMUEH-SCZZXKLOSA-N 0 0 223.276 0.823 10 0 BCAERN CC[C@H](COC)n1nnc2c1ncnc2N ZINC000757564267 586461162 /nfs/dbraw/zinc/46/11/62/586461162.db2.gz CXVXGORMTSZWTG-ZCFIWIBFSA-N 0 0 222.252 0.401 10 0 BCAERN CN(C)c1nc(CCO)nc2[nH]ccc21 ZINC000757565849 586461475 /nfs/dbraw/zinc/46/14/75/586461475.db2.gz ILVCJNHBDDWBTL-UHFFFAOYSA-N 0 0 206.249 0.559 10 0 BCAERN S=c1[nH]cnc2c1nnn2CC1CC1 ZINC000757565738 586461834 /nfs/dbraw/zinc/46/18/34/586461834.db2.gz BCNJVZDDUDHFSD-UHFFFAOYSA-N 0 0 207.262 0.920 10 0 BCAERN CNc1nc(C(=O)OC)nc2[nH]ccc21 ZINC000757568880 586462073 /nfs/dbraw/zinc/46/20/73/586462073.db2.gz RWSZZQOJSZDSBA-UHFFFAOYSA-N 0 0 206.205 0.738 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCCS2(=O)=O)O1 ZINC000121492416 587940436 /nfs/dbraw/zinc/94/04/36/587940436.db2.gz QKXCTZFXGZQGSB-HTQZYQBOSA-N 0 0 233.289 0.116 10 0 BCAERN COC[C@H](C)C(=O)OCc1noc(C)n1 ZINC000105546190 588199693 /nfs/dbraw/zinc/19/96/93/588199693.db2.gz LDIPQHLFKDWHPF-LURJTMIESA-N 0 0 214.221 0.704 10 0 BCAERN Cn1cc([C@H]2CC[C@H](C(=O)[O-])C[NH2+]2)cn1 ZINC000107469125 588366721 /nfs/dbraw/zinc/36/67/21/588366721.db2.gz FGJUNKVTXNZFTM-IONNQARKSA-N 0 0 209.249 0.545 10 0 BCAERN COC(=O)NCCC(=O)N[C@@H]1C[C@@H]1C ZINC000107589900 588382329 /nfs/dbraw/zinc/38/23/29/588382329.db2.gz QCKQKQHQUQNWGO-NKWVEPMBSA-N 0 0 200.238 0.257 10 0 BCAERN COC[C@H](C)C(=O)OCC(=O)C1CC1 ZINC000109373827 588558123 /nfs/dbraw/zinc/55/81/23/588558123.db2.gz ZHRZINYZCNSCCO-ZETCQYMHSA-N 0 0 200.234 0.791 10 0 BCAERN CCN(CCS(C)(=O)=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000120011280 589356470 /nfs/dbraw/zinc/35/64/70/589356470.db2.gz OYAQBCJQMZXFMF-DTWKUNHWSA-N 0 0 248.348 0.471 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCCc1cn[nH]c1 ZINC000120436681 589413474 /nfs/dbraw/zinc/41/34/74/589413474.db2.gz GZRCIHWKRAGKQM-BDAKNGLRSA-N 0 0 238.243 0.305 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@@H]1CSCN1 ZINC000121647169 589523828 /nfs/dbraw/zinc/52/38/28/589523828.db2.gz ONNSLZXPAJFSKJ-HLTSFMKQSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@@H]1CN(CC2OCCO2)C[C@@H](C)O1 ZINC000122124108 589556435 /nfs/dbraw/zinc/55/64/35/589556435.db2.gz VKWVHUGHFBGOJB-RKDXNWHRSA-N 0 0 201.266 0.469 10 0 BCAERN COC[C@H](C)NC(=S)N[C@H]1C[C@@H]1C ZINC000122290580 589576928 /nfs/dbraw/zinc/57/69/28/589576928.db2.gz NEUIFXMWULVHHI-FXQIFTODSA-N 0 0 202.323 0.894 10 0 BCAERN CCOC(CCOC1C[NH2+]C1)OCC ZINC000122342100 589582280 /nfs/dbraw/zinc/58/22/80/589582280.db2.gz FEJZPTIAYFDOQM-UHFFFAOYSA-N 0 0 203.282 0.764 10 0 BCAERN CCN1CCO[C@H](CNC(=S)NC(C)C)C1 ZINC000123889910 589848884 /nfs/dbraw/zinc/84/88/84/589848884.db2.gz BDPSYQVHTRDMIR-SNVBAGLBSA-N 0 0 245.392 0.580 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCCN2CCCC2=O)O1 ZINC000124370602 589982036 /nfs/dbraw/zinc/98/20/36/589982036.db2.gz YHKKNERILVOHHM-ZJUUUORDSA-N 0 0 241.287 0.720 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC2=NCCS2)O1 ZINC000124430739 589990828 /nfs/dbraw/zinc/99/08/28/589990828.db2.gz APGLJKIDLGJXBV-RNFRBKRXSA-N 0 0 214.290 0.773 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCCCNC(N)=O)O1 ZINC000125093100 590120269 /nfs/dbraw/zinc/12/02/69/590120269.db2.gz VLJBMYUEWOWUSM-JGVFFNPUSA-N 0 0 230.264 0.156 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)Nc1ncccn1 ZINC000888685607 590176196 /nfs/dbraw/zinc/17/61/96/590176196.db2.gz RHNFIJCJIOBEPV-QMMMGPOBSA-N 0 0 249.274 0.219 10 0 BCAERN CCNC(=S)N1CC[C@@H](N2CCOCC2)C1 ZINC000126307048 590272150 /nfs/dbraw/zinc/27/21/50/590272150.db2.gz PKEQHDOAGHDDPH-SNVBAGLBSA-N 0 0 243.376 0.287 10 0 BCAERN CC(=O)CCN1CCS(=O)(=O)[C@H](C)[C@@H]1C ZINC000126784148 590444640 /nfs/dbraw/zinc/44/46/40/590444640.db2.gz IOUSHZHQCIESEL-VHSXEESVSA-N 0 0 233.333 0.473 10 0 BCAERN C[NH2+][C@H](Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127394355 590635841 /nfs/dbraw/zinc/63/58/41/590635841.db2.gz JQRADGNHQJRTPH-SECBINFHSA-N 0 0 223.276 0.435 10 0 BCAERN C[C@]([NH3+])(Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127393467 590636126 /nfs/dbraw/zinc/63/61/26/590636126.db2.gz RMKADEAKIGXMPC-NSHDSACASA-N 0 0 223.276 0.564 10 0 BCAERN COC(=O)[C@H](N)Cn1cnc2c1CCCC2 ZINC000127392732 590636191 /nfs/dbraw/zinc/63/61/91/590636191.db2.gz ALEIMBWSIQUWRR-MRVPVSSYSA-N 0 0 223.276 0.262 10 0 BCAERN C[C@H](CC(N)=O)NC(=O)N1CCCCC1 ZINC000128290343 590965248 /nfs/dbraw/zinc/96/52/48/590965248.db2.gz BKRRVKDAVKWVAE-MRVPVSSYSA-N 0 0 213.281 0.446 10 0 BCAERN C[C@@H](CC(N)=O)NC(=O)N1CCCCC1 ZINC000128290123 590965206 /nfs/dbraw/zinc/96/52/06/590965206.db2.gz BKRRVKDAVKWVAE-QMMMGPOBSA-N 0 0 213.281 0.446 10 0 BCAERN Cc1nn(C)cc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000128796671 591162962 /nfs/dbraw/zinc/16/29/62/591162962.db2.gz NFVJEOWNRXEJMN-SFYZADRCSA-N 0 0 209.249 0.116 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cccc2c1OCCO2 ZINC000211918604 591275352 /nfs/dbraw/zinc/27/53/52/591275352.db2.gz HUPAOHVODOQJJW-UWVGGRQHSA-N 0 0 249.266 0.845 10 0 BCAERN COC(=O)C1CCN(C(=O)n2ccnc2)CC1 ZINC000129922553 591421399 /nfs/dbraw/zinc/42/13/99/591421399.db2.gz QRAFQRGJPINCIB-UHFFFAOYSA-N 0 0 237.259 0.736 10 0 BCAERN O=C(n1ccnc1)N1CCn2ccnc2C1 ZINC000130008753 591428826 /nfs/dbraw/zinc/42/88/26/591428826.db2.gz BISWOSGTSQKYIG-UHFFFAOYSA-N 0 0 217.232 0.564 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccc(F)n1 ZINC000131242753 591577712 /nfs/dbraw/zinc/57/77/12/591577712.db2.gz OUOVSCXTVVQIOA-SSDOTTSWSA-N 0 0 237.234 0.229 10 0 BCAERN COC[C@H](OC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000131718955 591645357 /nfs/dbraw/zinc/64/53/57/591645357.db2.gz IGGQYATXBNLOFL-IUCAKERBSA-N 0 0 227.260 0.091 10 0 BCAERN CCc1cc(CC)n(C[C@@H]([NH2+]C)C(=O)[O-])n1 ZINC000132542129 591718726 /nfs/dbraw/zinc/71/87/26/591718726.db2.gz HWEHKMRJTGPLKF-SNVBAGLBSA-N 0 0 225.292 0.681 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1ccc(N)cn1 ZINC000134517203 591932224 /nfs/dbraw/zinc/93/22/24/591932224.db2.gz UZEXAOZHPBOLEV-APPZFPTMSA-N 0 0 221.260 0.571 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@@H]1CCO[C@H]1C ZINC000134586153 591939542 /nfs/dbraw/zinc/93/95/42/591939542.db2.gz WOJGPGPPRLVOLC-JGVFFNPUSA-N 0 0 245.304 0.174 10 0 BCAERN C[C@@H]1CN(C(=O)n2ccnc2)C[C@H](C)N1C ZINC000135268342 592000105 /nfs/dbraw/zinc/00/01/05/592000105.db2.gz LBHOCTCEINVENQ-AOOOYVTPSA-N 0 0 222.292 0.876 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)N1CCOCC1 ZINC000136159811 592098794 /nfs/dbraw/zinc/09/87/94/592098794.db2.gz JLHYZBNVJSGOCS-JTQLQIEISA-N 0 0 228.292 0.549 10 0 BCAERN Cn1ncc([C@H]([NH3+])CC(=O)[O-])c1Br ZINC000217595664 592137089 /nfs/dbraw/zinc/13/70/89/592137089.db2.gz CVVZHOBUCUCMDU-RXMQYKEDSA-N 0 0 248.080 0.657 10 0 BCAERN Cc1nonc1CN[C@H]1CCO[C@@H]1c1cc[nH]n1 ZINC000886077695 592143778 /nfs/dbraw/zinc/14/37/78/592143778.db2.gz BYEQDXLIRHHKDU-KWQFWETISA-N 0 0 249.274 0.721 10 0 BCAERN O=C(Oc1ccc(F)cc1)[C@H]1CNC(=O)C1 ZINC000194760693 634407903 /nfs/dbraw/zinc/40/79/03/634407903.db2.gz BDCHOTJHIYVERX-SSDOTTSWSA-N 0 0 223.203 0.867 10 0 BCAERN CO[C@@H]1CCC[C@H](OC(=O)[C@H]2CNC(=O)C2)C1 ZINC000194761792 634409929 /nfs/dbraw/zinc/40/99/29/634409929.db2.gz ZNRLBLRVHVZAJT-BBBLOLIVSA-N 0 0 241.287 0.623 10 0 BCAERN CCOc1n[nH]c(NC(=O)[C@@H]2CC[C@H](C)O2)n1 ZINC000228784694 635465870 /nfs/dbraw/zinc/46/58/70/635465870.db2.gz OLBADDXLNCZVEZ-BQBZGAKWSA-N 0 0 240.263 0.709 10 0 BCAERN CCN1CCO[C@H](CNc2cc(C)cnn2)C1 ZINC000233474703 635535683 /nfs/dbraw/zinc/53/56/83/635535683.db2.gz IZHLJTFLOSNHIO-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCN(C)CC1 ZINC000233933741 635545691 /nfs/dbraw/zinc/54/56/91/635545691.db2.gz UKBYAZNVPLLRHL-QWRGUYRKSA-N 0 0 226.320 0.576 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC1CC(O)C1 ZINC000234089194 635549756 /nfs/dbraw/zinc/54/97/56/635549756.db2.gz ZMCYBXJNRAJMHJ-WFBLGPOFSA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC1(C)COC1 ZINC000234134928 635550173 /nfs/dbraw/zinc/55/01/73/635550173.db2.gz QLYIYKITRXQWHN-NXEZZACHSA-N 0 0 227.304 0.954 10 0 BCAERN COC(OC)[C@@H](C)C(=O)[C@@H]1CCOC1 ZINC000379516840 631215962 /nfs/dbraw/zinc/21/59/62/631215962.db2.gz ZBEKVXCQBTZLLQ-JGVFFNPUSA-N 0 0 202.250 0.847 10 0 BCAERN O=C([O-])C1(c2ccncc2)CC[NH2+]CC1 ZINC000082932070 631417383 /nfs/dbraw/zinc/41/73/83/631417383.db2.gz AOXNFUFIJLPKFW-UHFFFAOYSA-N 0 0 206.245 0.787 10 0 BCAERN CC(C)S(=O)(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC000178203320 631417760 /nfs/dbraw/zinc/41/77/60/631417760.db2.gz YUEHVJUSZMUXKQ-GHMZBOCLSA-N 0 0 249.376 0.919 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc(F)nc1 ZINC000084448466 631439367 /nfs/dbraw/zinc/43/93/67/631439367.db2.gz KKRWBLGKXPVBOM-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CCCOC(=O)[C@H](C)N[C@@H](C)COC ZINC000308616370 631446840 /nfs/dbraw/zinc/44/68/40/631446840.db2.gz RTQPWEBHJLRFRF-IUCAKERBSA-N 0 0 203.282 0.953 10 0 BCAERN O=C(OC1(C2CC2)CC1)[C@H]1CNC(=O)C1 ZINC000176159767 631552692 /nfs/dbraw/zinc/55/26/92/631552692.db2.gz VMCNCHSJXPTKCD-SSDOTTSWSA-N 0 0 209.245 0.608 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1C ZINC000094819699 631580549 /nfs/dbraw/zinc/58/05/49/631580549.db2.gz GUAHZNBBJAFSJG-VHSXEESVSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)NC(C)C)C[C@H]1C ZINC000094807928 631580922 /nfs/dbraw/zinc/58/09/22/631580922.db2.gz OBKGRTUVJMMYEW-BDAKNGLRSA-N 0 0 228.292 0.845 10 0 BCAERN CCN(C)C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000095019424 631584701 /nfs/dbraw/zinc/58/47/01/631584701.db2.gz CAUYCYJOXQBJKW-DTWKUNHWSA-N 0 0 228.292 0.799 10 0 BCAERN COC(=O)[C@H](C)c1c(Br)nnn1C ZINC000234556576 631636530 /nfs/dbraw/zinc/63/65/30/631636530.db2.gz RVNDWTXIRQAAIN-SCSAIBSYSA-N 0 0 248.080 0.854 10 0 BCAERN CCCOCCOC(=O)N1CCOC[C@@H]1CO ZINC000310346753 631739231 /nfs/dbraw/zinc/73/92/31/631739231.db2.gz PNFKQXBTZDWWGM-JTQLQIEISA-N 0 0 247.291 0.243 10 0 BCAERN C[C@H](O)c1cn(C[C@@H](O)C(C)(C)C)nn1 ZINC000309015582 631800688 /nfs/dbraw/zinc/80/06/88/631800688.db2.gz QWAYCZKNEISSOR-IONNQARKSA-N 0 0 213.281 0.738 10 0 BCAERN C[C@](O)(CNC(=O)n1ccnc1)C1CC1 ZINC000309016872 631801282 /nfs/dbraw/zinc/80/12/82/631801282.db2.gz ZWNQAIGXRUHBAQ-JTQLQIEISA-N 0 0 209.249 0.602 10 0 BCAERN COCC(COC)OC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000158707076 631950292 /nfs/dbraw/zinc/95/02/92/631950292.db2.gz SYRCNVVGBKXFCX-SCZZXKLOSA-N 0 0 232.276 0.759 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@H]2CO)co1 ZINC000161558947 632082030 /nfs/dbraw/zinc/08/20/30/632082030.db2.gz PMGOQJIFHRTFEQ-SNVBAGLBSA-N 0 0 225.244 0.421 10 0 BCAERN CN(CCO)C(=O)c1cncc2cccnc21 ZINC000222621587 635731783 /nfs/dbraw/zinc/73/17/83/635731783.db2.gz LOBXOQUDJMWAPR-UHFFFAOYSA-N 0 0 231.255 0.694 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2C[NH+]3CCC2CC3)n1 ZINC000222558490 635731794 /nfs/dbraw/zinc/73/17/94/635731794.db2.gz VMBRZYORVWGYIK-NSHDSACASA-N 0 0 234.303 0.244 10 0 BCAERN COC(=O)c1cncc(N[C@@H](C)[C@H](C)O)n1 ZINC000309485522 632418190 /nfs/dbraw/zinc/41/81/90/632418190.db2.gz VIJKICGSNFCYCC-BQBZGAKWSA-N 0 0 225.248 0.444 10 0 BCAERN CCOCCC(=O)C=C(O)C(=O)OC ZINC000168395706 632464326 /nfs/dbraw/zinc/46/43/26/632464326.db2.gz GLSBCIOWSJZFLI-UHFFFAOYSA-N 0 0 202.206 0.114 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cncs1 ZINC000307691465 632631047 /nfs/dbraw/zinc/63/10/47/632631047.db2.gz QAMNPBOIKPWXOY-PHDIDXHHSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncnc2c1ncn2C ZINC000309901963 632678820 /nfs/dbraw/zinc/67/88/20/632678820.db2.gz IEGKVUCEWYXFGI-BQBZGAKWSA-N 0 0 221.264 0.545 10 0 BCAERN CCCOCCOC(=O)N1CCOC[C@H]1CO ZINC000310346754 632725925 /nfs/dbraw/zinc/72/59/25/632725925.db2.gz PNFKQXBTZDWWGM-SNVBAGLBSA-N 0 0 247.291 0.243 10 0 BCAERN CCCOC(=O)[C@@H](C)SC[C@H](O)CO ZINC000177407403 632819257 /nfs/dbraw/zinc/81/92/57/632819257.db2.gz CJPURHSTIOIMSL-HTQZYQBOSA-N 0 0 222.306 0.415 10 0 BCAERN COC(=O)c1cnc(CN(C)C)[nH]c1=O ZINC000300927024 632872972 /nfs/dbraw/zinc/87/29/72/632872972.db2.gz QMUWXRQYXMKEDL-UHFFFAOYSA-N 0 0 211.221 0.030 10 0 BCAERN O=C(C(F)F)N1CC[C@@H](N2CCOCC2)C1 ZINC000236132639 632884609 /nfs/dbraw/zinc/88/46/09/632884609.db2.gz ADHUMXUEGWLIKP-MRVPVSSYSA-N 0 0 234.246 0.185 10 0 BCAERN Cn1c(Cl)cnc1CN1CCOC[C@@H]1CO ZINC000159287507 632957759 /nfs/dbraw/zinc/95/77/59/632957759.db2.gz RELKDJMBPGFHQK-QMMMGPOBSA-N 0 0 245.710 0.267 10 0 BCAERN CC[C@](C)(O)CN(C)CCS(=O)(=O)CC ZINC000162100250 633019975 /nfs/dbraw/zinc/01/99/75/633019975.db2.gz CDEQGNNGYCSUQV-JTQLQIEISA-N 0 0 237.365 0.514 10 0 BCAERN CC(C)[C@H](N)c1nc(N2CCOCC2)no1 ZINC000162225392 633024774 /nfs/dbraw/zinc/02/47/74/633024774.db2.gz YSKVGCACLLXZKI-QMMMGPOBSA-N 0 0 226.280 0.562 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)N1CCCCC1 ZINC000162761464 633037277 /nfs/dbraw/zinc/03/72/77/633037277.db2.gz YBXOEXGQSOAWBI-UHFFFAOYSA-N 0 0 241.335 0.954 10 0 BCAERN COC(=O)[C@H]1CCCN(c2ncc[nH]c2=O)C1 ZINC000163002700 633044452 /nfs/dbraw/zinc/04/44/52/633044452.db2.gz SNIRWPFEQJHNLS-QMMMGPOBSA-N 0 0 237.259 0.159 10 0 BCAERN COCCCOCCn1ncc(N)c1C ZINC000704865206 633093348 /nfs/dbraw/zinc/09/33/48/633093348.db2.gz PBOPBVXXGYLXDT-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN CCN1CCO[C@H](CNc2cc(F)ncn2)C1 ZINC000166220722 633108409 /nfs/dbraw/zinc/10/84/09/633108409.db2.gz DBDCQBJFTDHCSL-SECBINFHSA-N 0 0 240.282 0.748 10 0 BCAERN O=C(n1ccnc1)N1CCN2C(=O)CC[C@H]2C1 ZINC000168772599 633150917 /nfs/dbraw/zinc/15/09/17/633150917.db2.gz LFLDALJPSOWXCN-VIFPVBQESA-N 0 0 234.259 0.158 10 0 BCAERN Cc1nc(C[C@@H]([NH3+])C(=O)[O-])c(C)s1 ZINC000082383230 635911564 /nfs/dbraw/zinc/91/15/64/635911564.db2.gz AGCNFULUCFGILH-ZCFIWIBFSA-N 0 0 200.263 0.714 10 0 BCAERN O=C(N[C@H](CO)CC(F)F)N1CCOCC1 ZINC000428410173 635948465 /nfs/dbraw/zinc/94/84/65/635948465.db2.gz AKGAICCWCAKFIB-ZETCQYMHSA-N 0 0 238.234 0.044 10 0 BCAERN CCNC(=S)NC[C@@H]1CCC[C@@H]1O ZINC000306245013 635961267 /nfs/dbraw/zinc/96/12/67/635961267.db2.gz UQMBSJFYLSDDKZ-YUMQZZPRSA-N 0 0 202.323 0.631 10 0 BCAERN O=C(C1CC1)N1CCCCS1(=O)=O ZINC000306590469 635971210 /nfs/dbraw/zinc/97/12/10/635971210.db2.gz XVWYEQMJJGKJDG-UHFFFAOYSA-N 0 0 203.263 0.349 10 0 BCAERN C[C@H]1C[C@@H](O)CN(c2cc(F)ncn2)C1 ZINC000307406920 635987145 /nfs/dbraw/zinc/98/71/45/635987145.db2.gz DVBAXJBHEUTSFV-JGVFFNPUSA-N 0 0 211.240 0.823 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)C(C)(F)F)C1 ZINC000307514216 635988667 /nfs/dbraw/zinc/98/86/67/635988667.db2.gz ZTHYENVRXZSEEX-RNFRBKRXSA-N 0 0 207.220 0.871 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)Nc1nccs1 ZINC000328214267 633743017 /nfs/dbraw/zinc/74/30/17/633743017.db2.gz JLSVJVTXOGRCSB-RQJHMYQMSA-N 0 0 227.289 0.459 10 0 BCAERN COC[C@H](C)NCC(=O)OCC(C)C ZINC000308581028 633755212 /nfs/dbraw/zinc/75/52/12/633755212.db2.gz GKRGBIFYYQWWGQ-VIFPVBQESA-N 0 0 203.282 0.810 10 0 BCAERN COC(=O)[C@H]1CN(Cc2csnn2)C[C@H]1C ZINC000309322555 633896570 /nfs/dbraw/zinc/89/65/70/633896570.db2.gz QLACCIZUJYZBEZ-APPZFPTMSA-N 0 0 241.316 0.779 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)N1CCCO1 ZINC000183633196 633985208 /nfs/dbraw/zinc/98/52/08/633985208.db2.gz YPYXSZFWIXVVJP-SECBINFHSA-N 0 0 244.291 0.921 10 0 BCAERN Cc1cc(N[C@@H](C)[C@H](C)O)n2ncnc2n1 ZINC000309978578 634014405 /nfs/dbraw/zinc/01/44/05/634014405.db2.gz VARPCMNUGZYTDW-YUMQZZPRSA-N 0 0 221.264 0.614 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)N1CCOCC1 ZINC000112386262 634077074 /nfs/dbraw/zinc/07/70/74/634077074.db2.gz SVCJXIWOYMUQCB-VIFPVBQESA-N 0 0 230.308 0.435 10 0 BCAERN Cc1n[nH]nc1C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000188384465 634141625 /nfs/dbraw/zinc/14/16/25/634141625.db2.gz YGESSKWITCBVRZ-BQBZGAKWSA-N 0 0 224.264 0.363 10 0 BCAERN NS(=O)(=O)c1cc(Br)ccn1 ZINC000095775842 634306638 /nfs/dbraw/zinc/30/66/38/634306638.db2.gz QGRHANBDVBMOCP-UHFFFAOYSA-N 0 0 237.078 0.492 10 0 BCAERN [NH3+][C@@H](Cc1ncccc1Cl)C(=O)[O-] ZINC000083283653 635191756 /nfs/dbraw/zinc/19/17/56/635191756.db2.gz UELOUCAXPFVTGZ-LURJTMIESA-N 0 0 200.625 0.689 10 0 BCAERN Cc1nnc2c(N[C@@H](C)[C@H](C)O)nccn12 ZINC000336777204 635288340 /nfs/dbraw/zinc/28/83/40/635288340.db2.gz HRJZNFYXXLPDJH-BQBZGAKWSA-N 0 0 221.264 0.036 10 0 BCAERN Cc1nc2[nH]ccc2c(N[C@@H](C)[C@H](C)O)n1 ZINC000336778610 635289321 /nfs/dbraw/zinc/28/93/21/635289321.db2.gz LUKFQFQSOYWVDT-BQBZGAKWSA-N 0 0 220.276 0.869 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)N1CCCCC1 ZINC000223622181 635370878 /nfs/dbraw/zinc/37/08/78/635370878.db2.gz UWDJCZZEQBCMDU-SNVBAGLBSA-N 0 0 241.335 0.906 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)N(C)C)C[C@@H]1C ZINC000094855494 635498978 /nfs/dbraw/zinc/49/89/78/635498978.db2.gz WHAMRUWYBZFADI-YUMQZZPRSA-N 0 0 214.265 0.409 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(CC)CC(=O)OC ZINC000234075737 635547807 /nfs/dbraw/zinc/54/78/07/635547807.db2.gz OODMLNKGPADJTN-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN COC(=O)N1CC(NC(=O)N[C@H]2C[C@@H]2C)C1 ZINC000178754063 635686959 /nfs/dbraw/zinc/68/69/59/635686959.db2.gz DWTZPBRKHCAQAU-XPUUQOCRSA-N 0 0 227.264 0.145 10 0 BCAERN C[C@@H]1C[NH2+]CCN1Cc1nsc(C(=O)[O-])n1 ZINC000675055002 636576310 /nfs/dbraw/zinc/57/63/10/636576310.db2.gz MHYWNJFKEVXWIM-ZCFIWIBFSA-N 0 0 242.304 0.030 10 0 BCAERN Cn1ncnc1-c1ccc(NCCO)cc1 ZINC000054498572 636743980 /nfs/dbraw/zinc/74/39/80/636743980.db2.gz ACXKKCDEBGKUTF-UHFFFAOYSA-N 0 0 218.260 0.886 10 0 BCAERN COC[C@H](C)C(=O)NCC1(C)OCCO1 ZINC000179195300 636757056 /nfs/dbraw/zinc/75/70/56/636757056.db2.gz GAMVNGYJQLRFNL-QMMMGPOBSA-N 0 0 217.265 0.148 10 0 BCAERN CC1(C)C(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251204229 636758241 /nfs/dbraw/zinc/75/82/41/636758241.db2.gz VUXLEBUMTYKPKO-ILWJIGKKSA-N 0 0 236.315 0.770 10 0 BCAERN O=C(OC1CCC1)N1CCOC[C@@H]1CO ZINC000322198854 636809511 /nfs/dbraw/zinc/80/95/11/636809511.db2.gz FCLOBRMWZNBMTE-QMMMGPOBSA-N 0 0 215.249 0.369 10 0 BCAERN CC(C)[C@H](CO)CNC(=O)N1CCOCC1 ZINC000344836362 636992287 /nfs/dbraw/zinc/99/22/87/636992287.db2.gz UKUOYCWCOZAHHT-JTQLQIEISA-N 0 0 230.308 0.293 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1cccs1 ZINC000344874014 636996011 /nfs/dbraw/zinc/99/60/11/636996011.db2.gz BMIQRSIRXRCLSI-BQBZGAKWSA-N 0 0 235.330 0.796 10 0 BCAERN Cc1cc(CS(=O)(=O)N[C@@H](C)[C@@H](C)O)no1 ZINC000344885252 636996215 /nfs/dbraw/zinc/99/62/15/636996215.db2.gz OMELAENNUSYQIF-JGVFFNPUSA-N 0 0 248.304 0.172 10 0 BCAERN CC(C)OCCS(=O)(=O)N[C@H](C)[C@H](C)O ZINC000344925640 637002497 /nfs/dbraw/zinc/00/24/97/637002497.db2.gz XVWCQYATMIHQGV-BDAKNGLRSA-N 0 0 239.337 0.100 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccccc1 ZINC000344931455 637002846 /nfs/dbraw/zinc/00/28/46/637002846.db2.gz KYKZKHUSPFBNFM-DTWKUNHWSA-N 0 0 229.301 0.734 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)N1CCCCC1 ZINC000344923777 637003481 /nfs/dbraw/zinc/00/34/81/637003481.db2.gz VELUCCANPNAUSW-IUCAKERBSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CCn1cccn1 ZINC000346359195 637089207 /nfs/dbraw/zinc/08/92/07/637089207.db2.gz AFKTXEFSIMLTAB-RKDXNWHRSA-N 0 0 211.265 0.159 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc[nH]c1=O ZINC000346383994 637094394 /nfs/dbraw/zinc/09/43/94/637094394.db2.gz PRSUQOOEVZKMOI-NKWVEPMBSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H](NC(=O)CC[C@H]1CCOC1)[C@H](C)O ZINC000346381182 637095248 /nfs/dbraw/zinc/09/52/48/637095248.db2.gz DCAKYVGMTLGPQZ-UTLUCORTSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@@H]1CCCCO1 ZINC000346388433 637096637 /nfs/dbraw/zinc/09/66/37/637096637.db2.gz HDZGVRLYUAPQPV-GUBZILKMSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)Cc1cn2ccccc2n1 ZINC000346403209 637107442 /nfs/dbraw/zinc/10/74/42/637107442.db2.gz KKQJTGUHOJZTHE-UWVGGRQHSA-N 0 0 247.298 0.762 10 0 BCAERN C[C@@H](NC(=O)[C@]1(C)CCOC1)[C@H](C)O ZINC000346417071 637112384 /nfs/dbraw/zinc/11/23/84/637112384.db2.gz SYFAYOCXQAFQLZ-KHQFGBGNSA-N 0 0 201.266 0.299 10 0 BCAERN COC(C)(C)CC(=O)N[C@H](C)[C@@H](C)O ZINC000346420951 637114872 /nfs/dbraw/zinc/11/48/72/637114872.db2.gz AMFMNJLYSILDBL-HTQZYQBOSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)[C@H](C)NC(=O)C(C)(C)C)[C@H](C)O ZINC000346422746 637118925 /nfs/dbraw/zinc/11/89/25/637118925.db2.gz BPGMBPDBPWDJIC-VGMNWLOBSA-N 0 0 244.335 0.423 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cccc(O)c1 ZINC000346429991 637121143 /nfs/dbraw/zinc/12/11/43/637121143.db2.gz DGWDXLFSPJVWBK-HTQZYQBOSA-N 0 0 209.245 0.891 10 0 BCAERN C[C@@H](NC(=O)Cc1ccccc1O)[C@H](C)O ZINC000346446890 637142480 /nfs/dbraw/zinc/14/24/80/637142480.db2.gz HXAJDJBCDLKLCL-BDAKNGLRSA-N 0 0 223.272 0.820 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)N[C@@H](C)[C@H](C)O ZINC000346472729 637145741 /nfs/dbraw/zinc/14/57/41/637145741.db2.gz RDEGCSKDOUSXME-XVKPBYJWSA-N 0 0 239.319 0.465 10 0 BCAERN CCc1nnsc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346489436 637159082 /nfs/dbraw/zinc/15/90/82/637159082.db2.gz WVCBCCRYGWDIOG-WDSKDSINSA-N 0 0 229.305 0.600 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CCc1ccccn1 ZINC000346512005 637160072 /nfs/dbraw/zinc/16/00/72/637160072.db2.gz PEELAINLLUAXAY-UWVGGRQHSA-N 0 0 222.288 0.900 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@H](C)O)c(=O)[nH]1 ZINC000346543085 637165526 /nfs/dbraw/zinc/16/55/26/637165526.db2.gz ZOPWXXNLTPTCOX-YUMQZZPRSA-N 0 0 224.260 0.595 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1COCCN1)C(C)(C)C ZINC000149228568 638241661 /nfs/dbraw/zinc/24/16/61/638241661.db2.gz YOGOQOXRNBTODK-ZJUUUORDSA-N 0 0 228.336 0.773 10 0 BCAERN Nc1cn(Cc2cn3ccsc3n2)nn1 ZINC000149652524 639026411 /nfs/dbraw/zinc/02/64/11/639026411.db2.gz ZHKCZHQDZPKIDD-UHFFFAOYSA-N 0 0 220.261 0.618 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@H]1n1cccn1)C1CCCC1 ZINC000909149775 639162236 /nfs/dbraw/zinc/16/22/36/639162236.db2.gz QFLORQLJAJPROK-WOPDTQHZSA-N 0 0 249.314 0.864 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@@H]1n1cccn1)C1CCCC1 ZINC000909149772 639162354 /nfs/dbraw/zinc/16/23/54/639162354.db2.gz QFLORQLJAJPROK-GRYCIOLGSA-N 0 0 249.314 0.864 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909149794 639162396 /nfs/dbraw/zinc/16/23/96/639162396.db2.gz RBHNWVWXLTVVMY-CKYFFXLPSA-N 0 0 235.287 0.640 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000911190129 639592195 /nfs/dbraw/zinc/59/21/95/639592195.db2.gz DQKWDWGIYVZSOI-FPSIUDEGSA-N 0 0 213.277 0.295 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CCOC[C@@H]2CO)CCO1 ZINC000912417740 640063383 /nfs/dbraw/zinc/06/33/83/640063383.db2.gz IUOCAUQDHPROPX-VWYCJHECSA-N 0 0 243.303 0.021 10 0 BCAERN COCCC[C@@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000912416880 640063481 /nfs/dbraw/zinc/06/34/81/640063481.db2.gz FKTMCIRQKDEYKR-MNOVXSKESA-N 0 0 245.319 0.269 10 0 BCAERN CCO[C@H](CC)C(=O)N1CCOC[C@@H]1CO ZINC000912421772 640064382 /nfs/dbraw/zinc/06/43/82/640064382.db2.gz KDWHQNZOKQARGO-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN CCO[C@@H](CC)C(=O)N1CCOC[C@H]1CO ZINC000912421775 640064802 /nfs/dbraw/zinc/06/48/02/640064802.db2.gz KDWHQNZOKQARGO-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN [NH3+][C@H](Cc1cncc(Br)c1)C(=O)[O-] ZINC000044286805 640171181 /nfs/dbraw/zinc/17/11/81/640171181.db2.gz JBBBFGWNCKSSFD-SSDOTTSWSA-N 0 0 245.076 0.799 10 0 BCAERN Cn1ncc(Br)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000044289119 640173726 /nfs/dbraw/zinc/17/37/26/640173726.db2.gz YYNMNICSGYEBPT-RXMQYKEDSA-N 0 0 248.080 0.137 10 0 BCAERN COC(=O)[C@@H](N)Cc1nc(C)cs1 ZINC000044330779 640204071 /nfs/dbraw/zinc/20/40/71/640204071.db2.gz GYOWRNPIYHJHPZ-LURJTMIESA-N 0 0 200.263 0.494 10 0 BCAERN NC(=O)CC(=O)N1CCC[C@@H]1C(F)(F)F ZINC000913021275 640284700 /nfs/dbraw/zinc/28/47/00/640284700.db2.gz KEAJETHYSNTKSZ-RXMQYKEDSA-N 0 0 224.182 0.415 10 0 BCAERN O=C([O-])[C@H]1CCC[C@H](c2cncnc2)[NH2+]1 ZINC000163956422 640432486 /nfs/dbraw/zinc/43/24/86/640432486.db2.gz LJZVVLKKYAJQFE-RKDXNWHRSA-N 0 0 207.233 0.744 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)C(=O)OCC(C)C ZINC000156438521 640452601 /nfs/dbraw/zinc/45/26/01/640452601.db2.gz RQRIJFCYBJUXFE-UWVGGRQHSA-N 0 0 245.319 0.973 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCOC[C@H]1CO ZINC000164487155 640486202 /nfs/dbraw/zinc/48/62/02/640486202.db2.gz GFEQVILVLKXZKB-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CNC(=O)[C@@H]1CN(C(C)=O)Cc2cccnc21 ZINC000222656956 640500163 /nfs/dbraw/zinc/50/01/63/640500163.db2.gz PRZHOHPXEPGSEU-SNVBAGLBSA-N 0 0 233.271 0.273 10 0 BCAERN CCNC(=O)c1ccc(-n2cnnc2)nc1 ZINC000223058527 640528322 /nfs/dbraw/zinc/52/83/22/640528322.db2.gz CYPNCRJFZHCGPJ-UHFFFAOYSA-N 0 0 217.232 0.412 10 0 BCAERN CCCN[C@H](Cn1ccnc1C)C(=O)OC ZINC000045432836 640556568 /nfs/dbraw/zinc/55/65/68/640556568.db2.gz QDNHUVVBIOEZFF-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CN[C@@](C)(CCCn1cccn1)C(=O)OC ZINC000045434650 640557125 /nfs/dbraw/zinc/55/71/25/640557125.db2.gz KGULWQDCAVXEER-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN CCN[C@@](C)(Cn1ccnc1)C(=O)OCC ZINC000045432202 640557512 /nfs/dbraw/zinc/55/75/12/640557512.db2.gz GURMELUGWDUUBI-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN C[C@@]([NH3+])(Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000045459935 640563676 /nfs/dbraw/zinc/56/36/76/640563676.db2.gz DIEAPJBOESVKOP-SSDOTTSWSA-N 0 0 237.181 0.704 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1ccnc1CC ZINC000045460518 640566668 /nfs/dbraw/zinc/56/66/68/640566668.db2.gz FOWQKNBCKHHRFV-LLVKDONJSA-N 0 0 225.292 0.726 10 0 BCAERN CCc1nccn1C[C@@H]([NH2+]C(C)C)C(=O)[O-] ZINC000045460446 640567542 /nfs/dbraw/zinc/56/75/42/640567542.db2.gz NOVRTHXYQHIVHK-SECBINFHSA-N 0 0 225.292 0.897 10 0 BCAERN CC(=O)[C@H]1CCCN(c2cc(=O)[nH]cn2)C1 ZINC000165671833 640587990 /nfs/dbraw/zinc/58/79/90/640587990.db2.gz PHAQPDLUFPBRMT-VIFPVBQESA-N 0 0 221.260 0.575 10 0 BCAERN Cc1c(C(=O)N2CCCC2)nn2c1OCC2 ZINC000223833919 640588744 /nfs/dbraw/zinc/58/87/44/640588744.db2.gz LSZLFFZPBUJTKY-UHFFFAOYSA-N 0 0 221.260 0.820 10 0 BCAERN C[C@@H]1Nc2ncnc(Nc3ccon3)c2NC1=O ZINC000223981356 640592425 /nfs/dbraw/zinc/59/24/25/640592425.db2.gz MAZFWVOVMLLDGC-YFKPBYRVSA-N 0 0 246.230 0.961 10 0 BCAERN COC(=O)[C@@H](N)Cc1cnc(C)s1 ZINC000196949371 640648050 /nfs/dbraw/zinc/64/80/50/640648050.db2.gz JPEJIKWUNHSFDQ-ZETCQYMHSA-N 0 0 200.263 0.494 10 0 BCAERN Nc1cccc2ccn(C[C@@H](O)CO)c21 ZINC000166799284 640677348 /nfs/dbraw/zinc/67/73/48/640677348.db2.gz KNKMZAUNKPUREP-SECBINFHSA-N 0 0 206.245 0.577 10 0 BCAERN Nc1cccc(C(=O)NC[C@@H](O)C(F)(F)F)c1 ZINC000226321098 640748599 /nfs/dbraw/zinc/74/85/99/640748599.db2.gz KRXJWUVXGOXQMP-MRVPVSSYSA-N 0 0 248.204 0.922 10 0 BCAERN CS[C@@H]1CC[C@@H](NC(=O)[C@@H]2COCCN2)C1 ZINC000226374429 640754582 /nfs/dbraw/zinc/75/45/82/640754582.db2.gz ZCCYBPRDRRWZPN-BBBLOLIVSA-N 0 0 244.360 0.375 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)C(F)F ZINC000226404950 640759558 /nfs/dbraw/zinc/75/95/58/640759558.db2.gz IRUQTORWWRKENU-NKWVEPMBSA-N 0 0 207.220 0.919 10 0 BCAERN CC1(C)C(C(=O)N2CCOC[C@H]2CO)C1(C)C ZINC000168481950 640809584 /nfs/dbraw/zinc/80/95/84/640809584.db2.gz QHQAPMXUOHOTIE-SECBINFHSA-N 0 0 241.331 0.888 10 0 BCAERN O=C(CC[C@@H]1CCCO1)N1CCOC[C@H]1CO ZINC000168632020 640816415 /nfs/dbraw/zinc/81/64/15/640816415.db2.gz SMHBGNPRNYIJCQ-MNOVXSKESA-N 0 0 243.303 0.165 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2ccn(C)n2)C[C@@H]1C ZINC000227300132 640823557 /nfs/dbraw/zinc/82/35/57/640823557.db2.gz KLZOYVZTOTVQAE-GXSJLCMTSA-N 0 0 237.303 0.661 10 0 BCAERN O=C(NCCCOCCO)N1CCCCC1 ZINC000227341186 640828925 /nfs/dbraw/zinc/82/89/25/640828925.db2.gz WGGNOILBINIPAY-UHFFFAOYSA-N 0 0 230.308 0.581 10 0 BCAERN C/C=C\C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000227538781 640839177 /nfs/dbraw/zinc/83/91/77/640839177.db2.gz YVYXFIHBRPQLIV-NSVKDGAOSA-N 0 0 211.261 0.830 10 0 BCAERN CCCS(=O)(=O)CCN1CC[C@@H](CCO)C1 ZINC000227569252 640839823 /nfs/dbraw/zinc/83/98/23/640839823.db2.gz LZOYEYRMMRBRLB-NSHDSACASA-N 0 0 249.376 0.516 10 0 BCAERN O=C(Cc1ccco1)N1CCOC[C@H]1CO ZINC000169805644 640877286 /nfs/dbraw/zinc/87/72/86/640877286.db2.gz AQKJGBQNTKFSGG-SECBINFHSA-N 0 0 225.244 0.042 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228790378 640895385 /nfs/dbraw/zinc/89/53/85/640895385.db2.gz VNFHBJXREURRME-BDAKNGLRSA-N 0 0 249.332 0.467 10 0 BCAERN C[S@](=O)CCN1CCN2CCCC[C@@H]2C1 ZINC000229283423 640941063 /nfs/dbraw/zinc/94/10/63/640941063.db2.gz ALCWGRICVSOSSG-ABAIWWIYSA-N 0 0 230.377 0.535 10 0 BCAERN CC(C)OCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171483382 640979163 /nfs/dbraw/zinc/97/91/63/640979163.db2.gz XBJQAMYQUVOGKO-MRVPVSSYSA-N 0 0 215.249 0.091 10 0 BCAERN COCCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171485749 640980232 /nfs/dbraw/zinc/98/02/32/640980232.db2.gz OITAYTXUHOJYDS-QMMMGPOBSA-N 0 0 215.249 0.092 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC1(C)COC1 ZINC000171371892 640973057 /nfs/dbraw/zinc/97/30/57/640973057.db2.gz GDYKMHQMVDNACW-HTQZYQBOSA-N 0 0 228.244 0.375 10 0 BCAERN COC(=O)[C@H]1CCCN(C(=O)C[C@@H](C)OC)C1 ZINC000171470577 640978004 /nfs/dbraw/zinc/97/80/04/640978004.db2.gz FMTUQYGGFFPSNU-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCCCC2)C[C@H](CO)O1 ZINC000229952301 640998501 /nfs/dbraw/zinc/99/85/01/640998501.db2.gz NPNVKTCCHBCQNQ-GHMZBOCLSA-N 0 0 242.319 0.674 10 0 BCAERN COCc1cccc(OC(=O)[C@H]2CNC(=O)C2)c1 ZINC000171878013 641018558 /nfs/dbraw/zinc/01/85/58/641018558.db2.gz MSOHQDQDKKHOOU-SNVBAGLBSA-N 0 0 249.266 0.875 10 0 BCAERN CSC[C@](C)(O)CNC(=O)n1ccnc1 ZINC000230189222 641034946 /nfs/dbraw/zinc/03/49/46/641034946.db2.gz UPOAVCJLMLLXBQ-SECBINFHSA-N 0 0 229.305 0.555 10 0 BCAERN CCN[C@H](CCn1cccn1)C(=O)OCC ZINC000062535552 641057947 /nfs/dbraw/zinc/05/79/47/641057947.db2.gz PFYPNEMIRYCEMX-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN CCOC(=O)[C@H](CCn1ccnc1C)NC ZINC000062535109 641058127 /nfs/dbraw/zinc/05/81/27/641058127.db2.gz IKGPHMUWEGKLMH-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CC[NH2+][C@H](CCn1ccnc1C)C(=O)[O-] ZINC000062535069 641058607 /nfs/dbraw/zinc/05/86/07/641058607.db2.gz BWHSHDWZVUJEFM-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN C[NH2+][C@H](CCn1nc(C)c(C)c1C)C(=O)[O-] ZINC000062536679 641059317 /nfs/dbraw/zinc/05/93/17/641059317.db2.gz KQKYNDNMVJRRSD-SNVBAGLBSA-N 0 0 225.292 0.871 10 0 BCAERN CC(C)[NH2+][C@H](CCn1cncn1)C(=O)[O-] ZINC000062535834 641059617 /nfs/dbraw/zinc/05/96/17/641059617.db2.gz HOOOCFQRGBCXLT-MRVPVSSYSA-N 0 0 212.253 0.119 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NC1CCCC1 ZINC000062618500 641066029 /nfs/dbraw/zinc/06/60/29/641066029.db2.gz NQMZLXBODRDKDR-QMMMGPOBSA-N 0 0 212.249 0.496 10 0 BCAERN COC1CC(NC(=O)N[C@@H]2CCOC2)C1 ZINC000230618315 641072903 /nfs/dbraw/zinc/07/29/03/641072903.db2.gz UNWCGLUWITTYHY-AFPNSQJFSA-N 0 0 214.265 0.252 10 0 BCAERN C[C@H]1COCCN1Cc1cnc(N)cn1 ZINC000231295320 641156183 /nfs/dbraw/zinc/15/61/83/641156183.db2.gz MHBOLBIIELTCHL-QMMMGPOBSA-N 0 0 208.265 0.280 10 0 BCAERN CCC[C@@H](CCO)CNC(=O)N1CCOCC1 ZINC000231694288 641194054 /nfs/dbraw/zinc/19/40/54/641194054.db2.gz BNQSAWKYKBWHJK-NSHDSACASA-N 0 0 244.335 0.827 10 0 BCAERN CCc1c(N)n(C)nc1-c1ccn(C)n1 ZINC000231903923 641216683 /nfs/dbraw/zinc/21/66/83/641216683.db2.gz CPASYTWSTHCUCF-UHFFFAOYSA-N 0 0 205.265 0.965 10 0 BCAERN COC[C@@H](N)c1nc(-c2ccccn2)no1 ZINC000088001065 641224430 /nfs/dbraw/zinc/22/44/30/641224430.db2.gz KGBJXLPKGNNLKN-SSDOTTSWSA-N 0 0 220.232 0.778 10 0 BCAERN CCOC(CN1CCO[C@@H](CO)C1)OCC ZINC000088092807 641313150 /nfs/dbraw/zinc/31/31/50/641313150.db2.gz XGRGSFPGAUBXEX-SNVBAGLBSA-N 0 0 233.308 0.079 10 0 BCAERN CC(C)(C)SCC(=O)N1CCO[C@H](CO)C1 ZINC000088093275 641314177 /nfs/dbraw/zinc/31/41/77/641314177.db2.gz AUEPZWKNVOOHDB-VIFPVBQESA-N 0 0 247.360 0.738 10 0 BCAERN COC(OC)[C@H](C)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000088141421 641317126 /nfs/dbraw/zinc/31/71/26/641317126.db2.gz QUFMBNTXNMFAMG-CIUDSAMLSA-N 0 0 231.292 0.678 10 0 BCAERN O=C(OCc1ccsc1)[C@@H]1CNC(=O)C1 ZINC000174634310 641337269 /nfs/dbraw/zinc/33/72/69/641337269.db2.gz LQTZJQLIEGXDJR-QMMMGPOBSA-N 0 0 225.269 0.927 10 0 BCAERN CC(C)OC(=O)N1CCCS(=O)(=O)CC1 ZINC000232680981 641343325 /nfs/dbraw/zinc/34/33/25/641343325.db2.gz NJFCCGGURORRCO-UHFFFAOYSA-N 0 0 235.305 0.652 10 0 BCAERN CC(C)O[C@@]1(C(=O)Nc2cn[nH]n2)CCOC1 ZINC000935597984 641442370 /nfs/dbraw/zinc/44/23/70/641442370.db2.gz REOZMXIBGGGQEG-JTQLQIEISA-N 0 0 240.263 0.327 10 0 BCAERN C[C@@H](CNC(=O)[C@@H](N)CC(N)=O)c1ccccc1 ZINC000040857829 641536725 /nfs/dbraw/zinc/53/67/25/641536725.db2.gz OPKIXOPSLGILBD-ONGXEEELSA-N 0 0 249.314 0.109 10 0 BCAERN C[C@H](CNC(=O)[C@@H](N)CC(N)=O)c1ccccc1 ZINC000040857831 641537492 /nfs/dbraw/zinc/53/74/92/641537492.db2.gz OPKIXOPSLGILBD-KOLCDFICSA-N 0 0 249.314 0.109 10 0 BCAERN CCCNC(=O)CCCC(=O)O[C@H](C)C(N)=O ZINC000155367759 641565952 /nfs/dbraw/zinc/56/59/52/641565952.db2.gz TZEWFVWDANUCNS-MRVPVSSYSA-N 0 0 244.291 0.100 10 0 BCAERN COC(=O)C1(C(=O)O[C@@H](C)[C@@H]2CCOC2)CC1 ZINC000156095143 641592168 /nfs/dbraw/zinc/59/21/68/641592168.db2.gz IPMIDYRWGSSSGG-DTWKUNHWSA-N 0 0 242.271 0.908 10 0 BCAERN CC(C)[NH2+][C@@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435855 641613571 /nfs/dbraw/zinc/61/35/71/641613571.db2.gz UKPPOEIFYOKJRL-JTQLQIEISA-N 0 0 226.280 0.510 10 0 BCAERN O=C(NCCC1CCC1)[C@H]1COCCN1 ZINC000158295890 641628700 /nfs/dbraw/zinc/62/87/00/641628700.db2.gz WCUQLMQCSMQLQM-SNVBAGLBSA-N 0 0 212.293 0.281 10 0 BCAERN C[C@H](NC(=O)c1cnsn1)[C@H]1CCCO1 ZINC000047828470 641663249 /nfs/dbraw/zinc/66/32/49/641663249.db2.gz CAUAUSYGMAUFQP-POYBYMJQSA-N 0 0 227.289 0.835 10 0 BCAERN C[C@H](NC(=O)c1cnsn1)[C@@H]1CCCO1 ZINC000047828464 641663530 /nfs/dbraw/zinc/66/35/30/641663530.db2.gz CAUAUSYGMAUFQP-XPUUQOCRSA-N 0 0 227.289 0.835 10 0 BCAERN C[C@@H](NC(=O)c1cnsn1)[C@@H]1CCCO1 ZINC000047828467 641663820 /nfs/dbraw/zinc/66/38/20/641663820.db2.gz CAUAUSYGMAUFQP-SVRRBLITSA-N 0 0 227.289 0.835 10 0 BCAERN CC(C)(C)SCC(=O)N1CCOC[C@@H]1CO ZINC000159154624 641668267 /nfs/dbraw/zinc/66/82/67/641668267.db2.gz LOSRSKAQJLRDMD-VIFPVBQESA-N 0 0 247.360 0.738 10 0 BCAERN Cc1ncsc1C(=O)N1CCOC[C@@H]1CO ZINC000159175106 641670688 /nfs/dbraw/zinc/67/06/88/641670688.db2.gz PYEISDDUQSQBEI-QMMMGPOBSA-N 0 0 242.300 0.285 10 0 BCAERN OC[C@H]1COCCN1Cc1cccc(O)c1 ZINC000159267156 641673096 /nfs/dbraw/zinc/67/30/96/641673096.db2.gz ULMCQNJHHHUKHC-NSHDSACASA-N 0 0 223.272 0.585 10 0 BCAERN CC(C)(C)[C@@H](O)CNCc1ncccn1 ZINC000324316522 641696749 /nfs/dbraw/zinc/69/67/49/641696749.db2.gz GKIVCCAXPMJHCF-VIFPVBQESA-N 0 0 209.293 0.973 10 0 BCAERN CCOC(=O)NNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190374600 641861471 /nfs/dbraw/zinc/86/14/71/641861471.db2.gz NWGJQZHCISGAQH-HTQZYQBOSA-N 0 0 230.264 0.579 10 0 BCAERN C[C@H](C#N)NC(=O)[C@@H]1CC(c2cccnc2)=NO1 ZINC000190401250 641863466 /nfs/dbraw/zinc/86/34/66/641863466.db2.gz YCMZJGBZGKRZQX-KCJUWKMLSA-N 0 0 244.254 0.603 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000190718804 641883370 /nfs/dbraw/zinc/88/33/70/641883370.db2.gz ZIJCVNZYRIWZCN-VGMNWLOBSA-N 0 0 230.260 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000190778436 641884969 /nfs/dbraw/zinc/88/49/69/641884969.db2.gz ZIJCVNZYRIWZCN-XHNCKOQMSA-N 0 0 230.260 0.764 10 0 BCAERN CCOC[C@H](C)OC(=O)Cc1ccn(C)n1 ZINC000190769849 641885224 /nfs/dbraw/zinc/88/52/24/641885224.db2.gz AEUFZDQEFZLHPN-VIFPVBQESA-N 0 0 226.276 0.931 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1CNC(=O)C1 ZINC000190772840 641886097 /nfs/dbraw/zinc/88/60/97/641886097.db2.gz ZRVHGVISDJOCLP-JGVFFNPUSA-N 0 0 215.249 0.091 10 0 BCAERN CCOC[C@H](C)OC(=O)CCCCNC(N)=O ZINC000190785968 641886531 /nfs/dbraw/zinc/88/65/31/641886531.db2.gz OXQFWWFXPPHNPM-VIFPVBQESA-N 0 0 246.307 0.793 10 0 BCAERN C[C@@H]1CN(C(=O)C2=CCCCO2)C[C@H]1CO ZINC000191879300 641949716 /nfs/dbraw/zinc/94/97/16/641949716.db2.gz GVABMPWDTLGRFP-ZJUUUORDSA-N 0 0 225.288 0.768 10 0 BCAERN C[C@H](O)CCNC(=O)N1CCCCC1 ZINC000078782121 641954451 /nfs/dbraw/zinc/95/44/51/641954451.db2.gz LJYKIQBSJHRZDO-VIFPVBQESA-N 0 0 200.282 0.953 10 0 BCAERN CC(=O)NCCCOC(=O)[C@H]1CCCO[C@H]1C ZINC000192106746 641963176 /nfs/dbraw/zinc/96/31/76/641963176.db2.gz QSESGFMOKNGHGX-ONGXEEELSA-N 0 0 243.303 0.871 10 0 BCAERN CCC1(COC(=O)[C@@H]2CNC(=O)C2)COC1 ZINC000154673911 642180012 /nfs/dbraw/zinc/18/00/12/642180012.db2.gz HSHGSFMZNQPMFA-QMMMGPOBSA-N 0 0 227.260 0.092 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCCSC ZINC000174880280 642330452 /nfs/dbraw/zinc/33/04/52/642330452.db2.gz OLDUKLUZVYGPOX-RQJHMYQMSA-N 0 0 218.274 0.702 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730161 642434325 /nfs/dbraw/zinc/43/43/25/642434325.db2.gz SMDIRTNWJJFDAX-SSDOTTSWSA-N 0 0 211.269 0.338 10 0 BCAERN CC(=O)N(C)CC(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175232148 642663303 /nfs/dbraw/zinc/66/33/03/642663303.db2.gz YSUXIQOBZAVLCV-SCZZXKLOSA-N 0 0 229.276 0.433 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C(F)F)C1 ZINC000233475879 642672591 /nfs/dbraw/zinc/67/25/91/642672591.db2.gz RZDGXUYVMRSEGU-SSDOTTSWSA-N 0 0 222.235 0.088 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000233687748 642690021 /nfs/dbraw/zinc/69/00/21/642690021.db2.gz BWRIWJABHUAQCY-LPEHRKFASA-N 0 0 243.303 0.869 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)CC(=O)OC ZINC000233927852 642710824 /nfs/dbraw/zinc/71/08/24/642710824.db2.gz LYMBLUINELJOFV-IUCAKERBSA-N 0 0 229.276 0.433 10 0 BCAERN COC[C@@H](C)N1C(=O)[C@@H](C)NC1=S ZINC000306190573 642730764 /nfs/dbraw/zinc/73/07/64/642730764.db2.gz QKLHPKKOHYLFAW-PHDIDXHHSA-N 0 0 202.279 0.127 10 0 BCAERN COC[C@H](C)N1C(=O)[C@H](C)NC1=S ZINC000306190576 642731148 /nfs/dbraw/zinc/73/11/48/642731148.db2.gz QKLHPKKOHYLFAW-WDSKDSINSA-N 0 0 202.279 0.127 10 0 BCAERN COC[C@H](C)N1C(=O)[C@@H](C)NC1=S ZINC000306190571 642731317 /nfs/dbraw/zinc/73/13/17/642731317.db2.gz QKLHPKKOHYLFAW-NTSWFWBYSA-N 0 0 202.279 0.127 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cnsn1 ZINC000306438347 642743267 /nfs/dbraw/zinc/74/32/67/642743267.db2.gz GIPTVLNVWMLOMI-WHFBIAKZSA-N 0 0 201.251 0.037 10 0 BCAERN CC(C)(C#N)COC(=O)[C@H]1CNC(=O)C1 ZINC000180157806 642775410 /nfs/dbraw/zinc/77/54/10/642775410.db2.gz SVBFRWLZLGZRFW-SSDOTTSWSA-N 0 0 210.233 0.215 10 0 BCAERN CCc1nccn1C[C@]([NH3+])(C(=O)[O-])C1CC1 ZINC000068943264 642812193 /nfs/dbraw/zinc/81/21/93/642812193.db2.gz DZIWARNVFMMMSV-LLVKDONJSA-N 0 0 223.276 0.638 10 0 BCAERN CN[C@](Cn1cccn1)(C(=O)OC)C1CC1 ZINC000068943139 642812920 /nfs/dbraw/zinc/81/29/20/642812920.db2.gz QWKBIHKDDGIOCW-NSHDSACASA-N 0 0 223.276 0.424 10 0 BCAERN COC[C@@H](C)C(=O)O[C@@H](C)CN1CCOCC1 ZINC000181595783 642885921 /nfs/dbraw/zinc/88/59/21/642885921.db2.gz VVKAOBRWAIZDPF-MNOVXSKESA-N 0 0 245.319 0.533 10 0 BCAERN COC[C@H](C)C(=O)O[C@H](C)CN1CCOCC1 ZINC000181595768 642886467 /nfs/dbraw/zinc/88/64/67/642886467.db2.gz VVKAOBRWAIZDPF-WDEREUQCSA-N 0 0 245.319 0.533 10 0 BCAERN COC[C@H](C)C(=O)NCCCCCCO ZINC000182235820 642976578 /nfs/dbraw/zinc/97/65/78/642976578.db2.gz ZHGGYJOKPRMKMS-JTQLQIEISA-N 0 0 217.309 0.938 10 0 BCAERN CCOC(=O)[C@](C)(Cn1ccc(C)n1)NC ZINC000070686545 643058442 /nfs/dbraw/zinc/05/84/42/643058442.db2.gz KWMFQXKWZIRRTH-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@@H](Cn1ccc(C)n1)C(=O)OCC ZINC000070686656 643058872 /nfs/dbraw/zinc/05/88/72/643058872.db2.gz RTJCCYPWYXSAAO-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN COC(=O)[C@H](Cn1ccc(C)n1)NC1CC1 ZINC000070686662 643059699 /nfs/dbraw/zinc/05/96/99/643059699.db2.gz WMEFFHXGMQYLIJ-JTQLQIEISA-N 0 0 223.276 0.485 10 0 BCAERN COC(=O)[C@H](Cn1nccc1C)NC(C)C ZINC000070686948 643060864 /nfs/dbraw/zinc/06/08/64/643060864.db2.gz BNVUUFAOJYISDY-JTQLQIEISA-N 0 0 225.292 0.731 10 0 BCAERN CCOC(=O)[C@H](Cn1cc(Cl)c(C)n1)NC ZINC000070704279 643061595 /nfs/dbraw/zinc/06/15/95/643061595.db2.gz MREBRONHTYIFTH-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CCN[C@@H](Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704282 643062560 /nfs/dbraw/zinc/06/25/60/643062560.db2.gz XQOYIHQHPFSOIU-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CC(C)COC(=O)CSC[C@@H](O)CO ZINC000182894636 643069754 /nfs/dbraw/zinc/06/97/54/643069754.db2.gz VFWBPIGDAGEMJY-QMMMGPOBSA-N 0 0 222.306 0.272 10 0 BCAERN C[C@@H](CN1CCOCC1)NC(=O)n1ccnc1 ZINC000049510858 643077085 /nfs/dbraw/zinc/07/70/85/643077085.db2.gz CZOZYRDRRYSYQN-JTQLQIEISA-N 0 0 238.291 0.162 10 0 BCAERN COC[C@@H](C)C(=O)O[C@H](C)C(=O)OC ZINC000184133052 643193809 /nfs/dbraw/zinc/19/38/09/643193809.db2.gz DRBNUWUBORGVOH-RNFRBKRXSA-N 0 0 204.222 0.374 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@@H](C)C2 ZINC000227514751 643226991 /nfs/dbraw/zinc/22/69/91/643226991.db2.gz GRDFFKJZHOINPR-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CC(C)(CC#N)COC(=O)[C@@H]1CNC(=O)C1 ZINC000184821092 643242259 /nfs/dbraw/zinc/24/22/59/643242259.db2.gz DUXNMDWTYYRMGE-QMMMGPOBSA-N 0 0 224.260 0.606 10 0 BCAERN CC(=O)c1ccc(N2CC[C@H]2C(N)=O)o1 ZINC000757149624 643335580 /nfs/dbraw/zinc/33/55/80/643335580.db2.gz WIDLPRDWDKLWLI-ZETCQYMHSA-N 0 0 208.217 0.546 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(N)cc1Cl ZINC000757149573 643336806 /nfs/dbraw/zinc/33/68/06/643336806.db2.gz OLRVQLUYZINWSV-SECBINFHSA-N 0 0 225.679 0.986 10 0 BCAERN CCS(=O)(=O)CCN1CCC[C@H](C(C)=O)C1 ZINC000082644598 643359687 /nfs/dbraw/zinc/35/96/87/643359687.db2.gz OICNOCPGGGECAE-NSHDSACASA-N 0 0 247.360 0.722 10 0 BCAERN COC(=O)[C@@H](CO)C1CCC2(CC1)OCCO2 ZINC000757190863 643362846 /nfs/dbraw/zinc/36/28/46/643362846.db2.gz FQNSOOVZFZIKMF-JTQLQIEISA-N 0 0 244.287 0.701 10 0 BCAERN CCC(CC)C(=O)N[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000757192095 643365076 /nfs/dbraw/zinc/36/50/76/643365076.db2.gz HVIGQNJZELWCCQ-NXEZZACHSA-N 0 0 242.319 0.602 10 0 BCAERN O=C([O-])[C@H]1CCC[NH2+][C@H]1C1CCOCC1 ZINC000757211088 643371405 /nfs/dbraw/zinc/37/14/05/643371405.db2.gz JDEZPCFDAXCTCN-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN Cc1nc(C)n([C@H](C)C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000082800562 643382928 /nfs/dbraw/zinc/38/29/28/643382928.db2.gz GUAQISDZXAWETL-LHLIQPBNSA-N 0 0 226.280 0.648 10 0 BCAERN O=C([O-])C1(c2cccnc2)CC[NH2+]CC1 ZINC000082932096 643391982 /nfs/dbraw/zinc/39/19/82/643391982.db2.gz RCIANVOKXLZIRK-UHFFFAOYSA-N 0 0 206.245 0.787 10 0 BCAERN CN[C@](Cn1ccnc1)(C(=O)OC)C1CC1 ZINC000068943068 643432619 /nfs/dbraw/zinc/43/26/19/643432619.db2.gz PETHXTRCHUXHBN-NSHDSACASA-N 0 0 223.276 0.424 10 0 BCAERN C[NH2+][C@](Cn1cc(Cl)cn1)(C(=O)[O-])C1CC1 ZINC000068943217 643433553 /nfs/dbraw/zinc/43/35/53/643433553.db2.gz OYPAWBOGHUDSFH-JTQLQIEISA-N 0 0 243.694 0.989 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1cc(F)ncn1 ZINC000307331919 643444864 /nfs/dbraw/zinc/44/48/64/643444864.db2.gz ZVHRIPAAMCABPM-JGVFFNPUSA-N 0 0 211.240 0.965 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cccnc1F ZINC000307371211 643455828 /nfs/dbraw/zinc/45/58/28/643455828.db2.gz PQTNNKBZYPFBIU-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cccnc1F ZINC000307371212 643456248 /nfs/dbraw/zinc/45/62/48/643456248.db2.gz PQTNNKBZYPFBIU-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN O=S(=O)(c1ccc(CO)cc1)N1CCCC1 ZINC000049830586 643472510 /nfs/dbraw/zinc/47/25/10/643472510.db2.gz SMLXVRYODQETFW-UHFFFAOYSA-N 0 0 241.312 0.963 10 0 BCAERN CCC[C@H]([NH2+]C[C@H](O)C(F)(F)F)C(=O)[O-] ZINC000082681304 643520828 /nfs/dbraw/zinc/52/08/28/643520828.db2.gz SSIFDPGZSXIQPT-WDSKDSINSA-N 0 0 229.198 0.753 10 0 BCAERN CN[C@@](C)(C[C@H](C)n1ccnc1)C(=O)OC ZINC000082800115 643525162 /nfs/dbraw/zinc/52/51/62/643525162.db2.gz UKRXRWWXEGYDKG-ONGXEEELSA-N 0 0 225.292 0.985 10 0 BCAERN C[C@@]([NH3+])(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436698 643555896 /nfs/dbraw/zinc/55/58/96/643555896.db2.gz IZYHXCCRFSGMCE-SSDOTTSWSA-N 0 0 203.629 0.339 10 0 BCAERN CCc1nnc(C)cc1C(=O)N[C@H](C)[C@H](C)O ZINC000346360681 643556417 /nfs/dbraw/zinc/55/64/17/643556417.db2.gz BFJSNWYZHIXOSF-BDAKNGLRSA-N 0 0 237.303 0.847 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ncccc1O ZINC000346386577 643558730 /nfs/dbraw/zinc/55/87/30/643558730.db2.gz QWMDIGCCZCWUCC-BQBZGAKWSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1Cc2ccccc2O1 ZINC000346390873 643559683 /nfs/dbraw/zinc/55/96/83/643559683.db2.gz IBIXBOFBLOHREG-HOTUBEGUSA-N 0 0 235.283 0.876 10 0 BCAERN C[C@@H](Nc1cc(Cl)nc(N)n1)[C@H](C)O ZINC000307657734 643568391 /nfs/dbraw/zinc/56/83/91/643568391.db2.gz BOQCNXFOTQAITL-UHNVWZDZSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@H](O)CN(C)C(=O)N1CCCCC1 ZINC000085962447 643626296 /nfs/dbraw/zinc/62/62/96/643626296.db2.gz BPDWMWJDGZGQRC-VIFPVBQESA-N 0 0 200.282 0.905 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2ncnn2C)C1 ZINC000083971370 643638159 /nfs/dbraw/zinc/63/81/59/643638159.db2.gz MXFDYUKWLIHRKX-SNVBAGLBSA-N 0 0 222.292 0.616 10 0 BCAERN CCc1nc(CC)n(CC[C@H]([NH3+])C(=O)[O-])n1 ZINC000084065989 643643046 /nfs/dbraw/zinc/64/30/46/643643046.db2.gz QQMSMDCSFNGOIO-ZETCQYMHSA-N 0 0 226.280 0.205 10 0 BCAERN Cn1cc([C@H]2CC[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000074155941 643652011 /nfs/dbraw/zinc/65/20/11/643652011.db2.gz OXFYKMWTSSONGN-RKDXNWHRSA-N 0 0 209.249 0.198 10 0 BCAERN COC[C@H]1CCN(C(=O)n2ccnc2)C1 ZINC000084461713 643663029 /nfs/dbraw/zinc/66/30/29/643663029.db2.gz HQNKPYLWOXNFKE-VIFPVBQESA-N 0 0 209.249 0.820 10 0 BCAERN Cn1cc([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)cn1 ZINC000756955669 643665753 /nfs/dbraw/zinc/66/57/53/643665753.db2.gz MUNFCTWUODWTMO-JGVFFNPUSA-N 0 0 209.249 0.198 10 0 BCAERN C[C@H]1CN(CN2CCOC2=S)C[C@H](C)O1 ZINC000073447805 643667654 /nfs/dbraw/zinc/66/76/54/643667654.db2.gz YVCVHCOBVRAECB-IUCAKERBSA-N 0 0 230.333 0.670 10 0 BCAERN Cc1ccc(N)cc1C(=O)N[C@@H]1CCCNC1=O ZINC000050397167 643695864 /nfs/dbraw/zinc/69/58/64/643695864.db2.gz LWLSSYRPEWXODW-LLVKDONJSA-N 0 0 247.298 0.586 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccsc1)[C@H](C)O ZINC000344874599 643699154 /nfs/dbraw/zinc/69/91/54/643699154.db2.gz CPEIUZMHALNLLJ-RQJHMYQMSA-N 0 0 235.330 0.796 10 0 BCAERN CNC(=O)[C@H](C#N)C(=O)[C@H]1CCCO[C@H]1C ZINC000192199378 644136943 /nfs/dbraw/zinc/13/69/43/644136943.db2.gz FKUYCEBXFOHZLB-XHNCKOQMSA-N 0 0 224.260 0.256 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)OCCCC(N)=O ZINC000192241517 644139336 /nfs/dbraw/zinc/13/93/36/644139336.db2.gz OEVQXIYQYAYNIA-BDAKNGLRSA-N 0 0 229.276 0.610 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)OCCCNC(N)=O ZINC000192233897 644140004 /nfs/dbraw/zinc/14/00/04/644140004.db2.gz AKAUQRRSNXNGID-IUCAKERBSA-N 0 0 244.291 0.403 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1ccnc1 ZINC000086547930 644148094 /nfs/dbraw/zinc/14/80/94/644148094.db2.gz QUDPMNZARSRTLY-MWLCHTKSSA-N 0 0 223.276 0.855 10 0 BCAERN CCCC(=O)NCC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000079177903 644158759 /nfs/dbraw/zinc/15/87/59/644158759.db2.gz GOCVWOZDTROWRI-VHSXEESVSA-N 0 0 243.303 0.871 10 0 BCAERN CCONC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000192970334 644201802 /nfs/dbraw/zinc/20/18/02/644201802.db2.gz HABAHFANIVMUQO-JGVFFNPUSA-N 0 0 202.254 0.805 10 0 BCAERN COc1cccc(COC(=O)[C@H]2CNC(=O)C2)c1 ZINC000194763783 644345387 /nfs/dbraw/zinc/34/53/87/644345387.db2.gz JSDMRHYKRUGDFE-SNVBAGLBSA-N 0 0 249.266 0.875 10 0 BCAERN CCN[C@](C)(CCn1ccnc1)C(=O)OC ZINC000084507769 644426137 /nfs/dbraw/zinc/42/61/37/644426137.db2.gz VWPKIQORXQXPJJ-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CC(C)CN(CC(C)C)C(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000085811959 644451265 /nfs/dbraw/zinc/45/12/65/644451265.db2.gz WAALGYWQBMAYGC-JTQLQIEISA-N 0 0 244.335 0.929 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)C1CCCC1 ZINC000087196698 644482933 /nfs/dbraw/zinc/48/29/33/644482933.db2.gz BVJWHLPFFCXDJK-UHFFFAOYSA-N 0 0 215.278 0.708 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@@]1(C)CCCO1 ZINC000246587632 644597036 /nfs/dbraw/zinc/59/70/36/644597036.db2.gz PHEBGRZTOTUROC-VDDIYKPWSA-N 0 0 242.271 0.908 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@H]1CCO[C@H]1C ZINC000248745132 644697777 /nfs/dbraw/zinc/69/77/77/644697777.db2.gz SBZKQLXCFOSVDQ-KZVJFYERSA-N 0 0 228.244 0.516 10 0 BCAERN CC[C@@H](N)c1nc([C@H]2CN3CCN2CC3)no1 ZINC000094506369 644718903 /nfs/dbraw/zinc/71/89/03/644718903.db2.gz LUKZWORCEYOYLH-RKDXNWHRSA-N 0 0 237.307 0.152 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCCCC[C@@H]1[NH3+] ZINC000094753449 644726216 /nfs/dbraw/zinc/72/62/16/644726216.db2.gz MCTSSAPYRAGBSG-BBBLOLIVSA-N 0 0 242.319 0.826 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)NC(C)C)C[C@@H]1C ZINC000094807931 644729492 /nfs/dbraw/zinc/72/94/92/644729492.db2.gz OBKGRTUVJMMYEW-DTWKUNHWSA-N 0 0 228.292 0.845 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2ccncc2)C[C@@H]1C ZINC000094818153 644729636 /nfs/dbraw/zinc/72/96/36/644729636.db2.gz QWZIDHIFIFSNPH-GXSJLCMTSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cccnc2)C[C@@H]1C ZINC000094819033 644730740 /nfs/dbraw/zinc/73/07/40/644730740.db2.gz DNCCWFXHOHGSEH-GXSJLCMTSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@H]1CN(Cc2ncnn2C)C[C@H]1C ZINC000094996948 644735153 /nfs/dbraw/zinc/73/51/53/644735153.db2.gz INUYKZWHARSRQJ-BDAKNGLRSA-N 0 0 238.291 0.056 10 0 BCAERN O=C(c1ccccc1F)N1CCOC[C@H]1CO ZINC000096644835 644828905 /nfs/dbraw/zinc/82/89/05/644828905.db2.gz HQSVFCNHNLYYCV-SECBINFHSA-N 0 0 239.246 0.659 10 0 BCAERN C[S@@](=O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252942943 644924593 /nfs/dbraw/zinc/92/45/93/644924593.db2.gz KEPSPVYHKNNQRH-DRNSDYETSA-N 0 0 229.345 0.917 10 0 BCAERN COC(=O)NC(C)(C)C(=O)N[C@H]1C[C@H]1C ZINC000104406348 645220678 /nfs/dbraw/zinc/22/06/78/645220678.db2.gz JCIWTKGIQTWHEG-RQJHMYQMSA-N 0 0 214.265 0.646 10 0 BCAERN COc1ccc(CN2CCOC[C@@H]2CO)cc1 ZINC000115403959 645641855 /nfs/dbraw/zinc/64/18/55/645641855.db2.gz QUIGTAHHWXZZLS-LBPRGKRZSA-N 0 0 237.299 0.888 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)n(C)n1)C1CC1 ZINC000725187824 711658908 /nfs/dbraw/zinc/65/89/08/711658908.db2.gz YOKVEBBVTMMRJM-ZCFIWIBFSA-N 0 0 208.265 0.531 10 0 BCAERN Brc1cnc(N[C@H]2CNOC2)nc1 ZINC000722485076 711759290 /nfs/dbraw/zinc/75/92/90/711759290.db2.gz AGMJOPLFVJERCW-LURJTMIESA-N 0 0 245.080 0.554 10 0 BCAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000700006329 711982884 /nfs/dbraw/zinc/98/28/84/711982884.db2.gz RUOGOTPBXKMXLH-HBNTYKKESA-N 0 0 241.331 0.888 10 0 BCAERN CC(C)(O)C[N@@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 ZINC000701466296 712023675 /nfs/dbraw/zinc/02/36/75/712023675.db2.gz FQSGSEQUXPXDQF-CABZTGNLSA-N 0 0 227.304 0.944 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ccc(Cl)nn1 ZINC000706770843 712154914 /nfs/dbraw/zinc/15/49/14/712154914.db2.gz VXLMWALRYMGKCM-BQBZGAKWSA-N 0 0 229.667 0.692 10 0 BCAERN CSC1CC(NC(=O)N2CCOCC2)C1 ZINC000707270536 712167568 /nfs/dbraw/zinc/16/75/68/712167568.db2.gz LUTHAHLXBHWVPY-UHFFFAOYSA-N 0 0 230.333 0.922 10 0 BCAERN COC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@H](C(C)=O)C1 ZINC000707787764 712178636 /nfs/dbraw/zinc/17/86/36/712178636.db2.gz YBYNSYAYBOMMFC-PWSUYJOCSA-N 0 0 243.303 0.211 10 0 BCAERN C[NH2+]C[C@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000709690722 712215301 /nfs/dbraw/zinc/21/53/01/712215301.db2.gz UXLMQOJXRHDBBL-OPRDCNLKSA-N 0 0 240.303 0.308 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccccc1O ZINC000711053370 712277287 /nfs/dbraw/zinc/27/72/87/712277287.db2.gz UYMUOTVJJXCMSB-SSDOTTSWSA-N 0 0 222.244 0.338 10 0 BCAERN CCOC(=O)[C@@H](CC)N(C)[C@@H](C)C(N)=O ZINC000711095499 712280198 /nfs/dbraw/zinc/28/01/98/712280198.db2.gz OYNKSRGRCYOXND-JGVFFNPUSA-N 0 0 216.281 0.134 10 0 BCAERN CCC[C@@H](C)NC(=O)N(C)[C@H](C)C(N)=O ZINC000711095918 712280376 /nfs/dbraw/zinc/28/03/76/712280376.db2.gz VRNYOMWKBXSDFN-HTQZYQBOSA-N 0 0 215.297 0.690 10 0 BCAERN CCO[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)(F)F ZINC000378760244 712361219 /nfs/dbraw/zinc/36/12/19/712361219.db2.gz ATBJNJJNENPRRS-PHDIDXHHSA-N 0 0 226.198 0.452 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N(C)[C@@H](C)C(N)=O ZINC000711121748 712374885 /nfs/dbraw/zinc/37/48/85/712374885.db2.gz QTHXRYRLAKOABR-DTWKUNHWSA-N 0 0 230.308 0.380 10 0 BCAERN CCNC(=S)NC[C@H](O)C(C)(C)C ZINC000379371466 712378234 /nfs/dbraw/zinc/37/82/34/712378234.db2.gz IAMIUSIETQNHKB-ZETCQYMHSA-N 0 0 204.339 0.877 10 0 BCAERN COCC1CC(NC(=O)CCC(C)=O)C1 ZINC000713995427 712476798 /nfs/dbraw/zinc/47/67/98/712476798.db2.gz ISEWILJJYJYTMT-UHFFFAOYSA-N 0 0 213.277 0.897 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NC(C)C)C(=O)[O-] ZINC000036839034 712499525 /nfs/dbraw/zinc/49/95/25/712499525.db2.gz VLQUUHWNWQNHJK-QMMMGPOBSA-N 0 0 216.281 0.354 10 0 BCAERN CC[C@H](C[C@H](C)O)NC(=O)[C@]1(OC)CCOC1 ZINC000716955863 712599935 /nfs/dbraw/zinc/59/99/35/712599935.db2.gz WRPWIYSZUJXPPP-UMNHJUIQSA-N 0 0 245.319 0.458 10 0 BCAERN CCC[C@@H](CCO)NC(=O)n1ccnc1 ZINC000716952659 712599535 /nfs/dbraw/zinc/59/95/35/712599535.db2.gz BWFPCXFNNBURJC-VIFPVBQESA-N 0 0 211.265 0.992 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NC[C@H](O)C(C)(C)C)C1 ZINC000718435097 712760883 /nfs/dbraw/zinc/76/08/83/712760883.db2.gz QWTMEHDDKQMSFI-GUBZILKMSA-N 0 0 229.320 0.935 10 0 BCAERN COC(=O)[C@H](N[C@@H](C)c1cn(C)nn1)C1CC1 ZINC000720567575 712851881 /nfs/dbraw/zinc/85/18/81/712851881.db2.gz BFRDAYZSEFBRTG-OIBJUYFYSA-N 0 0 238.291 0.417 10 0 BCAERN C[C@@H](C(=O)NC1CC(CO)C1)[C@@H]1CCCO1 ZINC000720623205 712859600 /nfs/dbraw/zinc/85/96/00/712859600.db2.gz ZDZLEUUUEBBMET-SFXRXQKFSA-N 0 0 227.304 0.689 10 0 BCAERN Nc1nc(Cl)cc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000381355771 710626956 /nfs/dbraw/zinc/62/69/56/710626956.db2.gz CHAVUCCUCRVXPA-RNFRBKRXSA-N 0 0 242.710 0.680 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)NCC2CC2)C1 ZINC000722606187 710716518 /nfs/dbraw/zinc/71/65/18/710716518.db2.gz KQWXFXUIMRGJBJ-VXNVDRBHSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@H](NC(=O)C[C@H](N)C(F)F)[C@@H]1CCCO1 ZINC000724771387 710746983 /nfs/dbraw/zinc/74/69/83/710746983.db2.gz KQBLRCFUWXGKRW-FXQIFTODSA-N 0 0 236.262 0.653 10 0 BCAERN C[C@H](NC(=O)C[C@@H](N)C(F)F)[C@H]1CCCO1 ZINC000724771390 710746116 /nfs/dbraw/zinc/74/61/16/710746116.db2.gz KQBLRCFUWXGKRW-XLPZGREQSA-N 0 0 236.262 0.653 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)Cc1ccccc1 ZINC000344892007 711486435 /nfs/dbraw/zinc/48/64/35/711486435.db2.gz UWKIDHACXFNISG-VHSXEESVSA-N 0 0 243.328 0.875 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)C(F)F ZINC000234525211 711558780 /nfs/dbraw/zinc/55/87/80/711558780.db2.gz MYMKENJHEKTYRX-LURJTMIESA-N 0 0 221.203 0.806 10 0 BCAERN CC[C@H](NC(=O)[C@H](C)[C@H]1CCCO1)C(N)=O ZINC000723898988 711544003 /nfs/dbraw/zinc/54/40/03/711544003.db2.gz SVLZVXOABMKNPX-HRDYMLBCSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C)C(N)=O ZINC000723893689 711544146 /nfs/dbraw/zinc/54/41/46/711544146.db2.gz MRBRYJLIGBQPMD-CHHOWFRJSA-N 0 0 224.304 0.659 10 0 BCAERN CC(C)(C)c1coc(CN[C@@H]2CCNC2=O)n1 ZINC000724437904 711580360 /nfs/dbraw/zinc/58/03/60/711580360.db2.gz LCEYHTJMXIIASX-MRVPVSSYSA-N 0 0 237.303 0.950 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)nn2C)C[C@H](C)O1 ZINC000725152118 711656433 /nfs/dbraw/zinc/65/64/33/711656433.db2.gz BQICWUBJHGOSDJ-OCAPTIKFSA-N 0 0 238.291 0.252 10 0 BCAERN C[C@H](NC(=O)c1cc(N)n(C)n1)[C@H]1CCCO1 ZINC000725162033 711658555 /nfs/dbraw/zinc/65/85/55/711658555.db2.gz CIDGEQDKQXCMNF-IONNQARKSA-N 0 0 238.291 0.300 10 0 BCAERN CC(C)NC(=O)CNC(=O)N1CCCCC1 ZINC000135883892 711664906 /nfs/dbraw/zinc/66/49/06/711664906.db2.gz DBNLCYMFAFUMEW-UHFFFAOYSA-N 0 0 227.308 0.707 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)N2CCOCC2)C1 ZINC000334687438 711718506 /nfs/dbraw/zinc/71/85/06/711718506.db2.gz BXAXHOCXMHUGQS-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1cccc(N)c1 ZINC000336644506 711743053 /nfs/dbraw/zinc/74/30/53/711743053.db2.gz ABZIXGXBPNSMCT-YUMQZZPRSA-N 0 0 244.316 0.316 10 0 BCAERN C[C@H]1OCC[C@@]1(O)CNC(=O)N1CCCCC1 ZINC000227984968 711759133 /nfs/dbraw/zinc/75/91/33/711759133.db2.gz XSIPPZLZFOYEMO-ZYHUDNBSSA-N 0 0 242.319 0.722 10 0 BCAERN CC(C)Oc1cc(N[C@@H]2CNOC2)ncn1 ZINC000722486266 711759460 /nfs/dbraw/zinc/75/94/60/711759460.db2.gz HJUIBZAFNFZJCV-MRVPVSSYSA-N 0 0 224.264 0.579 10 0 BCAERN CC(C)c1cc(N[C@H]2CNOC2)ncn1 ZINC000722494699 711759828 /nfs/dbraw/zinc/75/98/28/711759828.db2.gz BIYCESRZVCFPRS-QMMMGPOBSA-N 0 0 208.265 0.915 10 0 BCAERN c1ccc2nc(N[C@@H]3CNOC3)cnc2c1 ZINC000722498255 711759978 /nfs/dbraw/zinc/75/99/78/711759978.db2.gz FTGBOFYRJYSZGS-MRVPVSSYSA-N 0 0 216.244 0.945 10 0 BCAERN CN(c1nc2nc[nH]c2c(N)n1)C1CC1 ZINC000669384776 711790264 /nfs/dbraw/zinc/79/02/64/711790264.db2.gz FYTAVKJAFZHSBF-UHFFFAOYSA-N 0 0 204.237 0.485 10 0 BCAERN CCn1nc(C)c2c1cnn2CCC(=O)NC ZINC000223875623 711826275 /nfs/dbraw/zinc/82/62/75/711826275.db2.gz ODZYGIUEWDKPMU-UHFFFAOYSA-N 0 0 235.291 0.697 10 0 BCAERN CC[C@H](C)[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000228187881 711834047 /nfs/dbraw/zinc/83/40/47/711834047.db2.gz OFWGHMMRGIPYFL-DTWKUNHWSA-N 0 0 240.307 0.952 10 0 BCAERN CC[C@H](NC1CC(OC)C1)C(=O)OC ZINC000228728344 711836191 /nfs/dbraw/zinc/83/61/91/711836191.db2.gz KJKMQIMOAIXSAA-HACHORDNSA-N 0 0 201.266 0.705 10 0 BCAERN Nc1ccc(CC(=O)NC[C@H]2CCC[C@@H]2O)nc1 ZINC000229628206 711838730 /nfs/dbraw/zinc/83/87/30/711838730.db2.gz XHROAXYKQLZONF-SKDRFNHKSA-N 0 0 249.314 0.484 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229635264 711838761 /nfs/dbraw/zinc/83/87/61/711838761.db2.gz ZTXKGWHJWMYGIF-LDYMZIIASA-N 0 0 235.287 0.500 10 0 BCAERN COCCNC(=S)N1C[C@H]2CCC[C@H]21 ZINC000706847922 711929237 /nfs/dbraw/zinc/92/92/37/711929237.db2.gz MOIVTYXESDPILE-RKDXNWHRSA-N 0 0 214.334 0.992 10 0 BCAERN C[C@H]1CCN(C(=O)n2ccnc2)C[C@@H]1CO ZINC000700425278 711993018 /nfs/dbraw/zinc/99/30/18/711993018.db2.gz UTAXZKZAEFFMRW-VHSXEESVSA-N 0 0 223.276 0.802 10 0 BCAERN C[C@H]1CCN(C(=O)n2ccnc2)C[C@H]1CO ZINC000700425277 711993097 /nfs/dbraw/zinc/99/30/97/711993097.db2.gz UTAXZKZAEFFMRW-UWVGGRQHSA-N 0 0 223.276 0.802 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H](O)c1ccccc1 ZINC000700578418 711997870 /nfs/dbraw/zinc/99/78/70/711997870.db2.gz SJHMZVDJOAHABN-QEWOUOOISA-N 0 0 235.283 0.607 10 0 BCAERN COC(=O)CNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700646595 712002107 /nfs/dbraw/zinc/00/21/07/712002107.db2.gz NFFSCQYNMMBMSC-NSHDSACASA-N 0 0 249.266 0.417 10 0 BCAERN O=C(NC1(CO)CC1)[C@H]1Cc2ccccc2CO1 ZINC000700705924 712003503 /nfs/dbraw/zinc/00/35/03/712003503.db2.gz PDBSAESKUYZIJG-GFCCVEGCSA-N 0 0 247.294 0.769 10 0 BCAERN C[C@H](NC(=O)[C@@H]1Cc2ccccc2CO1)C(N)=O ZINC000700639891 712003648 /nfs/dbraw/zinc/00/36/48/712003648.db2.gz ANHVHDCDXCBDNR-KWQFWETISA-N 0 0 248.282 0.118 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1nccnc1Cl ZINC000701092250 712014759 /nfs/dbraw/zinc/01/47/59/712014759.db2.gz JNTGVUNHSZSGMB-WDSKDSINSA-N 0 0 229.667 0.629 10 0 BCAERN C[C@@H](NC(=O)c1nccnc1Cl)[C@H](C)O ZINC000701092247 712015165 /nfs/dbraw/zinc/01/51/65/712015165.db2.gz JNTGVUNHSZSGMB-RITPCOANSA-N 0 0 229.667 0.629 10 0 BCAERN O=C(NC1CC(CO)C1)C(F)(F)C(F)F ZINC000705092282 712122585 /nfs/dbraw/zinc/12/25/85/712122585.db2.gz HFTGQJUUEHZREN-UHFFFAOYSA-N 0 0 229.173 0.774 10 0 BCAERN O=C(NC1CC(CO)C1)C1(C(F)F)CC1 ZINC000705156653 712123134 /nfs/dbraw/zinc/12/31/34/712123134.db2.gz SCSBANBTHSGFFT-UHFFFAOYSA-N 0 0 219.231 0.919 10 0 BCAERN Cn1cc(/C=C\C(=O)N2CC=CCN2)cn1 ZINC000705276364 712126934 /nfs/dbraw/zinc/12/69/34/712126934.db2.gz CRMLGFUSOVKBPU-PLNGDYQASA-N 0 0 218.260 0.336 10 0 BCAERN CC[C@H](C)c1noc(CN2CCNCC2=O)n1 ZINC000705716020 712134016 /nfs/dbraw/zinc/13/40/16/712134016.db2.gz HONAGWNUWKNACX-QMMMGPOBSA-N 0 0 238.291 0.515 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)OCC(F)(F)F ZINC000706684869 712152562 /nfs/dbraw/zinc/15/25/62/712152562.db2.gz JWWJMVOIQAQNHQ-WDSKDSINSA-N 0 0 243.181 0.425 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccnc(F)c1 ZINC000706718992 712152742 /nfs/dbraw/zinc/15/27/42/712152742.db2.gz VYXASEJBXGFCAW-DTWKUNHWSA-N 0 0 240.234 0.100 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncnc2c1CCC2 ZINC000706729695 712153470 /nfs/dbraw/zinc/15/34/70/712153470.db2.gz WFEGYOXLWLNMJY-MNOVXSKESA-N 0 0 235.287 0.527 10 0 BCAERN CC/C=C(\C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706729108 712153550 /nfs/dbraw/zinc/15/35/50/712153550.db2.gz NDHKJBAXDSYXIO-PIOFTHJTSA-N 0 0 213.277 0.609 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N1C[C@H]2CCC[C@@H]21 ZINC000706744222 712153958 /nfs/dbraw/zinc/15/39/58/712153958.db2.gz HMMULGABIUKGLB-BDAKNGLRSA-N 0 0 241.316 0.891 10 0 BCAERN CCCOCCOC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706775841 712155453 /nfs/dbraw/zinc/15/54/53/712155453.db2.gz YBHHEPPMLAUEDT-ZJUUUORDSA-N 0 0 247.291 0.289 10 0 BCAERN CSC1CC(NC(=O)[C@@H]2CCC(=O)NC2)C1 ZINC000707294740 712169499 /nfs/dbraw/zinc/16/94/99/712169499.db2.gz YEYRKTBBNYFHCV-AFPNSQJFSA-N 0 0 242.344 0.523 10 0 BCAERN CSC1CC(NC(=O)c2nccnc2N)C1 ZINC000707291193 712169534 /nfs/dbraw/zinc/16/95/34/712169534.db2.gz AGBAOGFFMHJMFU-UHFFFAOYSA-N 0 0 238.316 0.683 10 0 BCAERN O=C(N1CC(n2ccnc2)C1)n1ccnc1 ZINC000707431439 712169865 /nfs/dbraw/zinc/16/98/65/712169865.db2.gz PRVZXDYAIPCNCT-UHFFFAOYSA-N 0 0 217.232 0.605 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)CN(C)C)C1 ZINC000707730612 712176838 /nfs/dbraw/zinc/17/68/38/712176838.db2.gz JUSNQTMGXZASQH-SNVBAGLBSA-N 0 0 212.293 0.376 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2c[nH]cn2)C1 ZINC000707730992 712177277 /nfs/dbraw/zinc/17/72/77/712177277.db2.gz GRUGXYWHVYRPSD-VIFPVBQESA-N 0 0 221.260 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCOC2)C1 ZINC000707804043 712178410 /nfs/dbraw/zinc/17/84/10/712178410.db2.gz AYYJVRWDOUHKJQ-MNOVXSKESA-N 0 0 225.288 0.851 10 0 BCAERN COCCC(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707805360 712179232 /nfs/dbraw/zinc/17/92/32/712179232.db2.gz IJDMQMVOWBRKMG-JTQLQIEISA-N 0 0 213.277 0.851 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)Cn2cncn2)C1 ZINC000707856361 712180377 /nfs/dbraw/zinc/18/03/77/712180377.db2.gz FGHAVQUCADHVNE-JTQLQIEISA-N 0 0 236.275 0.106 10 0 BCAERN CNc1cc(N2C[C@@H](C)[C@H](CO)C2)ncn1 ZINC000708103806 712182077 /nfs/dbraw/zinc/18/20/77/712182077.db2.gz RWUGCYXOPGXPNT-BDAKNGLRSA-N 0 0 222.292 0.583 10 0 BCAERN C[C@@H]1CN(C(=O)/C=C\c2cnn(C)c2)C[C@H]1CO ZINC000708616445 712214326 /nfs/dbraw/zinc/21/43/26/712214326.db2.gz FKOWMBRZCPRWFP-FQVWWYAISA-N 0 0 249.314 0.520 10 0 BCAERN C[C@@H]1CN(c2cc(CO)ccn2)C[C@H]1CO ZINC000709328457 712219706 /nfs/dbraw/zinc/21/97/06/712219706.db2.gz YXWIWMLDGIDFNQ-KOLCDFICSA-N 0 0 222.288 0.639 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)c1nccnc1F ZINC000709321358 712219736 /nfs/dbraw/zinc/21/97/36/712219736.db2.gz YICLWVLKAKQFLG-SECBINFHSA-N 0 0 240.282 0.383 10 0 BCAERN OC[C@H]1COCCN1c1cc(C2CC2)ncn1 ZINC000710156693 712246324 /nfs/dbraw/zinc/24/63/24/712246324.db2.gz CUWKGVRJAZCLEX-JTQLQIEISA-N 0 0 235.287 0.552 10 0 BCAERN Cc1cccc(O)c1C(=O)N(C)[C@H](C)C(N)=O ZINC000711063142 712277307 /nfs/dbraw/zinc/27/73/07/712277307.db2.gz SEDZQMDIIJPWAT-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN CNc1ccccc1C(=O)N(C)[C@H](C)C(N)=O ZINC000711090952 712279468 /nfs/dbraw/zinc/27/94/68/712279468.db2.gz ZJGLMOFLOIRAER-MRVPVSSYSA-N 0 0 235.287 0.674 10 0 BCAERN CCOC(CC(=O)N(C)[C@@H](C)C(N)=O)OCC ZINC000711089998 712279638 /nfs/dbraw/zinc/27/96/38/712279638.db2.gz HFDNGTMMULDBEF-QMMMGPOBSA-N 0 0 246.307 0.108 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)OCC(F)(F)F ZINC000711102086 712280584 /nfs/dbraw/zinc/28/05/84/712280584.db2.gz LEWYPQITUQIAPY-BYPYZUCNSA-N 0 0 228.170 0.491 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccnc(Cl)c1 ZINC000711168222 712287644 /nfs/dbraw/zinc/28/76/44/712287644.db2.gz PGZFUNNPIUBHGY-ZCFIWIBFSA-N 0 0 241.678 0.681 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CCO[C@@H]1CC)C(N)=O ZINC000379232664 712371325 /nfs/dbraw/zinc/37/13/25/712371325.db2.gz PWLZWEFIJYGNMF-IWSPIJDZSA-N 0 0 228.292 0.182 10 0 BCAERN OC[C@H](O)CSCO[C@@H]1CCCOC1 ZINC000379571417 712388092 /nfs/dbraw/zinc/38/80/92/712388092.db2.gz HJBBRCRAVSTLGT-DTWKUNHWSA-N 0 0 222.306 0.226 10 0 BCAERN CC1(C)CC[C@@H](CN2CCO[C@H](CO)C2)OC1 ZINC000713568400 712464959 /nfs/dbraw/zinc/46/49/59/712464959.db2.gz DHMWZSAVZOKYPF-RYUDHWBXSA-N 0 0 243.347 0.885 10 0 BCAERN C[C@@H](NC(=O)c1n[nH]c2c1CCCC2)[C@H](C)O ZINC000713739378 712470770 /nfs/dbraw/zinc/47/07/70/712470770.db2.gz QMANZVXRWSDELL-SFYZADRCSA-N 0 0 237.303 0.788 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1n[nH]c2c1CCCC2 ZINC000713739375 712470794 /nfs/dbraw/zinc/47/07/94/712470794.db2.gz QMANZVXRWSDELL-HTQZYQBOSA-N 0 0 237.303 0.788 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NC1CCCC1)C(=O)[O-] ZINC000036839414 712499660 /nfs/dbraw/zinc/49/96/60/712499660.db2.gz NFFGABYXRFEOFB-JTQLQIEISA-N 0 0 242.319 0.888 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NC(C)(C)C)C(=O)[O-] ZINC000036839058 712499680 /nfs/dbraw/zinc/49/96/80/712499680.db2.gz WRPKWMADVWYYHP-QMMMGPOBSA-N 0 0 230.308 0.744 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N[C@@H](C)C(C)C)C(=O)[O-] ZINC000036840099 712500089 /nfs/dbraw/zinc/50/00/89/712500089.db2.gz UPNBUIADJSOVGL-VHSXEESVSA-N 0 0 244.335 0.990 10 0 BCAERN CCO[N-]C(=O)[C@]12C[NH2+]C[C@H]1CCCC2 ZINC000715466986 712519853 /nfs/dbraw/zinc/51/98/53/712519853.db2.gz PHEAHILMXUHKJX-MWLCHTKSSA-N 0 0 212.293 0.834 10 0 BCAERN Cc1cnn(CCN[C@H](C)c2cn(C)nn2)c1 ZINC000715876678 712538480 /nfs/dbraw/zinc/53/84/80/712538480.db2.gz IKBMVTJRTRCSLH-SNVBAGLBSA-N 0 0 234.307 0.671 10 0 BCAERN C[C@@H](NC[C@](C)(O)C(F)F)c1cn(C)nn1 ZINC000715943165 712544504 /nfs/dbraw/zinc/54/45/04/712544504.db2.gz LKFVYUOXAZKVAM-MUWHJKNJSA-N 0 0 234.250 0.482 10 0 BCAERN COC[C@@H](C)OC(=O)NCCCC(=O)OC ZINC000716515711 712566906 /nfs/dbraw/zinc/56/69/06/712566906.db2.gz DTKVRGMTGOFTKV-MRVPVSSYSA-N 0 0 233.264 0.701 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccccc2N)C1 ZINC000716678882 712569569 /nfs/dbraw/zinc/56/95/69/712569569.db2.gz NAQQJOSGTGFGPJ-UHFFFAOYSA-N 0 0 233.271 0.263 10 0 BCAERN NC(=O)C1CC(NC(=O)N2CCCCC2)C1 ZINC000716781455 712573155 /nfs/dbraw/zinc/57/31/55/712573155.db2.gz ZVSINVRAODPFMR-UHFFFAOYSA-N 0 0 225.292 0.446 10 0 BCAERN CCN(CC)C(=O)NC1CC(C(N)=O)C1 ZINC000716781205 712573345 /nfs/dbraw/zinc/57/33/45/712573345.db2.gz XVHAYJPSFCPJEL-UHFFFAOYSA-N 0 0 213.281 0.302 10 0 BCAERN CC(C)OC(=O)NC1CC(C(N)=O)C1 ZINC000716781424 712573399 /nfs/dbraw/zinc/57/33/99/712573399.db2.gz ZMVPSTXRSUUGBV-UHFFFAOYSA-N 0 0 200.238 0.385 10 0 BCAERN COC[C@@H](C)C(=O)OCCc1cn[nH]c1 ZINC000120191447 712620743 /nfs/dbraw/zinc/62/07/43/712620743.db2.gz MDFQVVBAPFPGIZ-MRVPVSSYSA-N 0 0 212.249 0.778 10 0 BCAERN Cc1ccc(C)c(NC(=O)[C@H](N)CC(N)=O)c1 ZINC000037623103 712686844 /nfs/dbraw/zinc/68/68/44/712686844.db2.gz ILLVRVMMNKTURR-SECBINFHSA-N 0 0 235.287 0.445 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N(C)CCS(N)(=O)=O ZINC000719394953 712806559 /nfs/dbraw/zinc/80/65/59/712806559.db2.gz YFBCPJRURYENLK-IUCAKERBSA-N 0 0 248.348 0.170 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)Cn2cccn2)C1 ZINC000722087023 712831234 /nfs/dbraw/zinc/83/12/34/712831234.db2.gz FSKNBYVZKFFPEA-NSHDSACASA-N 0 0 235.287 0.711 10 0 BCAERN Cc1conc1CSC[C@H](O)CO ZINC000720404751 712839956 /nfs/dbraw/zinc/83/99/56/712839956.db2.gz KAIYWZMYPYGQIF-SSDOTTSWSA-N 0 0 203.263 0.569 10 0 BCAERN COC(=O)c1cn(Cc2nocc2C)nn1 ZINC000720369630 712836195 /nfs/dbraw/zinc/83/61/95/712836195.db2.gz MFCRPWHMLGBYQP-UHFFFAOYSA-N 0 0 222.204 0.409 10 0 BCAERN C[C@@H](NC(=O)c1ccncc1F)c1cn(C)nn1 ZINC000720519685 712848222 /nfs/dbraw/zinc/84/82/22/712848222.db2.gz BQQRJJXLSALGEJ-SSDOTTSWSA-N 0 0 249.249 0.840 10 0 BCAERN COC(=O)c1cn(Cc2cc(C)nnc2C)nn1 ZINC000720546169 712849990 /nfs/dbraw/zinc/84/99/90/712849990.db2.gz BWEOJRJVQTZYPT-UHFFFAOYSA-N 0 0 247.258 0.520 10 0 BCAERN CC(C)CNC(=S)N[C@@H](C)c1cn(C)nn1 ZINC000720540761 712850208 /nfs/dbraw/zinc/85/02/08/712850208.db2.gz KLYRMNVDXJQNSB-QMMMGPOBSA-N 0 0 241.364 0.996 10 0 BCAERN C[C@H](NC(=O)NCC1CC1)c1cn(C)nn1 ZINC000720548868 712850425 /nfs/dbraw/zinc/85/04/25/712850425.db2.gz UYBMLKLJXUFPBF-ZETCQYMHSA-N 0 0 223.280 0.585 10 0 BCAERN C[C@@H](NC(=O)c1ncccc1O)c1cn(C)nn1 ZINC000720547528 712850517 /nfs/dbraw/zinc/85/05/17/712850517.db2.gz LOIVFEHNLNAABL-SSDOTTSWSA-N 0 0 247.258 0.407 10 0 BCAERN C[C@@H](Nc1cc(F)ncn1)c1cn(C)nn1 ZINC000720569783 712852007 /nfs/dbraw/zinc/85/20/07/712852007.db2.gz ALPPKTVBBLKIMA-ZCFIWIBFSA-N 0 0 222.227 0.917 10 0 BCAERN COC(=O)/C(C)=C\CN[C@@H](C)c1cn(C)nn1 ZINC000720567952 712852201 /nfs/dbraw/zinc/85/22/01/712852201.db2.gz DHPZYJRGOZWOOW-RDOCRHDPSA-N 0 0 238.291 0.585 10 0 BCAERN COC(=O)[C@@H](N[C@H](C)c1cn(C)nn1)C1CC1 ZINC000720567576 712852310 /nfs/dbraw/zinc/85/23/10/712852310.db2.gz BFRDAYZSEFBRTG-XCBNKYQSSA-N 0 0 238.291 0.417 10 0 BCAERN C[C@@H](Nc1cnccn1)c1cn(C)nn1 ZINC000720579839 712853882 /nfs/dbraw/zinc/85/38/82/712853882.db2.gz LMPWBFVGWQTFOD-SSDOTTSWSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@H](Nc1ncc(F)cn1)c1cn(C)nn1 ZINC000720583627 712854687 /nfs/dbraw/zinc/85/46/87/712854687.db2.gz KWFFLSGLRADDPF-LURJTMIESA-N 0 0 222.227 0.917 10 0 BCAERN Cc1nc(N[C@@H](C)c2cn(C)nn2)cc(=O)[nH]1 ZINC000720590385 712856133 /nfs/dbraw/zinc/85/61/33/712856133.db2.gz HUMPVYOKFPHRPL-LURJTMIESA-N 0 0 234.263 0.792 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCOC1 ZINC000685953176 538897619 /nfs/dbraw/zinc/89/76/19/538897619.db2.gz GVSRANCTPSVESV-ZCFIWIBFSA-N 0 0 211.221 0.485 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCN1CC ZINC000685954421 538898066 /nfs/dbraw/zinc/89/80/66/538898066.db2.gz XAMMLNXTQVTJSW-ZETCQYMHSA-N 0 0 224.264 0.748 10 0 BCAERN CCOC(=O)c1n[nH]nc1CC[C@H](C)[NH3+] ZINC000685954393 538898083 /nfs/dbraw/zinc/89/80/83/538898083.db2.gz RODPGXNEOYBHLR-LURJTMIESA-N 0 0 212.253 0.261 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]([NH3+])C1CCC1 ZINC000685953434 538898245 /nfs/dbraw/zinc/89/82/45/538898245.db2.gz KCXWBPDMHAOHNS-LURJTMIESA-N 0 0 210.237 0.391 10 0 BCAERN CCN1CCC(=O)C12CCS(=O)(=O)CC2 ZINC000685953869 538898406 /nfs/dbraw/zinc/89/84/06/538898406.db2.gz JFBYSIBXGZKPSZ-UHFFFAOYSA-N 0 0 231.317 0.229 10 0 BCAERN [NH3+][C@@H](CC(F)F)c1n[nH]nc1C(=O)[O-] ZINC000685954603 538899334 /nfs/dbraw/zinc/89/93/34/538899334.db2.gz UNEMABHBYXGZDC-REOHCLBHSA-N 0 0 206.152 0.158 10 0 BCAERN CNCC(F)(F)CO[C@H]1COC[C@H]1C ZINC000685956936 538899951 /nfs/dbraw/zinc/89/99/51/538899951.db2.gz MTGHSCKRSYFCDY-SFYZADRCSA-N 0 0 209.236 0.893 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCCOC1 ZINC000685955045 538900077 /nfs/dbraw/zinc/90/00/77/538900077.db2.gz ZJMVPPOKSMMCTN-ZCFIWIBFSA-N 0 0 211.221 0.485 10 0 BCAERN NCC(F)(F)CN1C[C@H]2COC[C@@H]2C1 ZINC000685956981 538901324 /nfs/dbraw/zinc/90/13/24/538901324.db2.gz OMEJGOIVHWJMJJ-YUMQZZPRSA-N 0 0 206.236 0.159 10 0 BCAERN CNCC(F)(F)CN1C[C@@H]2C[C@H]1CO2 ZINC000685955590 538901428 /nfs/dbraw/zinc/90/14/28/538901428.db2.gz KCAQCLMCYYVMRF-YUMQZZPRSA-N 0 0 206.236 0.314 10 0 BCAERN CCOC(=O)C(F)(F)CNN1CCC1 ZINC000685955951 538901746 /nfs/dbraw/zinc/90/17/46/538901746.db2.gz VJUZDAOERNOTMI-UHFFFAOYSA-N 0 0 208.208 0.395 10 0 BCAERN CNCC(F)(F)CN(C)CC[S@](C)=O ZINC000685956259 538902421 /nfs/dbraw/zinc/90/24/21/538902421.db2.gz PXTOHDDYNDLPQI-AWEZNQCLSA-N 0 0 228.308 0.151 10 0 BCAERN CCCNCC(F)(F)Cn1cncn1 ZINC000685956922 538902598 /nfs/dbraw/zinc/90/25/98/538902598.db2.gz MJKJYWICSRCSTJ-UHFFFAOYSA-N 0 0 204.224 0.913 10 0 BCAERN COCC1(N(C)CC(F)(F)CN)CC1 ZINC000685956775 538903737 /nfs/dbraw/zinc/90/37/37/538903737.db2.gz FTWRRXALRZXOCE-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN CCC(C)(CC)NC(=O)[C@H]1CNC(=O)C1 ZINC000112828280 168310214 /nfs/dbraw/zinc/31/02/14/168310214.db2.gz HZWLKWVOUVZAAH-MRVPVSSYSA-N 0 0 212.293 0.817 10 0 BCAERN C[C@H](O)CCN(C)CC(F)(F)C(=O)[O-] ZINC000685957658 538904721 /nfs/dbraw/zinc/90/47/21/538904721.db2.gz XBNSVGSDXVWNBC-LURJTMIESA-N 0 0 211.208 0.409 10 0 BCAERN C[C@@H](O)CCN(C)CC(F)(F)C(=O)[O-] ZINC000685957659 538904969 /nfs/dbraw/zinc/90/49/69/538904969.db2.gz XBNSVGSDXVWNBC-ZCFIWIBFSA-N 0 0 211.208 0.409 10 0 BCAERN CCN(CCOC)CC(F)(F)CNC ZINC000685957896 538905358 /nfs/dbraw/zinc/90/53/58/538905358.db2.gz KSVAAHQHQXDBSD-UHFFFAOYSA-N 0 0 210.268 0.809 10 0 BCAERN CNCC(F)(F)CN(C)C[C@@H](C)OC ZINC000685957805 538905611 /nfs/dbraw/zinc/90/56/11/538905611.db2.gz GQIPIOWMCOMAKS-MRVPVSSYSA-N 0 0 210.268 0.808 10 0 BCAERN CO[C@H](C)[C@@H]1[C@@H](C)C(=O)NC12CCOCC2 ZINC000685959668 538906643 /nfs/dbraw/zinc/90/66/43/538906643.db2.gz QGGRDOXIOPHBOB-BBBLOLIVSA-N 0 0 227.304 0.953 10 0 BCAERN C[C@@H]1C(=O)NC2(CCOCC2)[C@@]12CCOC2 ZINC000685959470 538906650 /nfs/dbraw/zinc/90/66/50/538906650.db2.gz OFFBIVCOQSYYPP-MWLCHTKSSA-N 0 0 225.288 0.708 10 0 BCAERN C[C@@H]1C[C@]2(CO1)CC(=O)NC21CCOCC1 ZINC000685959478 538906872 /nfs/dbraw/zinc/90/68/72/538906872.db2.gz OHDAJIWNHFKHJD-MWLCHTKSSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1OCC[C@]12CC(=O)NC21CCOCC1 ZINC000685959937 538907134 /nfs/dbraw/zinc/90/71/34/538907134.db2.gz VUHKFPDOSVDJDT-ONGXEEELSA-N 0 0 225.288 0.851 10 0 BCAERN O=C1C[C@@H](c2csnn2)C2(CCOCC2)N1 ZINC000685959874 538907233 /nfs/dbraw/zinc/90/72/33/538907233.db2.gz UGVALIKBKGWVAU-ZETCQYMHSA-N 0 0 239.300 0.691 10 0 BCAERN O=C1C[C@]2(CCOC2)C2(CCOCC2)N1 ZINC000685960040 538907242 /nfs/dbraw/zinc/90/72/42/538907242.db2.gz YAOVMKWFDPABQW-JTQLQIEISA-N 0 0 211.261 0.462 10 0 BCAERN CO[C@@H](C)[C@H]1CC(=O)NC12CCOCC2 ZINC000685959981 538907279 /nfs/dbraw/zinc/90/72/79/538907279.db2.gz XAQFTNNERCHQME-DTWKUNHWSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H]1OCC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959936 538907301 /nfs/dbraw/zinc/90/73/01/538907301.db2.gz VUHKFPDOSVDJDT-MWLCHTKSSA-N 0 0 225.288 0.851 10 0 BCAERN O=C1C[C@@H]([C@@H]2CCOC2)C2(CCOCC2)N1 ZINC000685960125 538907739 /nfs/dbraw/zinc/90/77/39/538907739.db2.gz ZVWNRUJPAHDROR-ZJUUUORDSA-N 0 0 225.288 0.708 10 0 BCAERN O=C([O-])[C@H]1CCN([C@H]2CCC[NH2+]CC2)C1=O ZINC000685962730 538909825 /nfs/dbraw/zinc/90/98/25/538909825.db2.gz RLJUJXXOICVIPP-IUCAKERBSA-N 0 0 226.276 0.062 10 0 BCAERN COCCn1cc(C(F)(F)F)c(=O)[nH]c1=O ZINC000685962547 538909863 /nfs/dbraw/zinc/90/98/63/538909863.db2.gz MMGBZLMZUSKVTA-UHFFFAOYSA-N 0 0 238.165 0.614 10 0 BCAERN COC(=O)c1nn[n-]c1[C@@H]1CCCC[NH2+]1 ZINC000685952775 538896837 /nfs/dbraw/zinc/89/68/37/538896837.db2.gz CBWVIHZDQQIDEL-LURJTMIESA-N 0 0 210.237 0.406 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CCOC1 ZINC000685953175 538897457 /nfs/dbraw/zinc/89/74/57/538897457.db2.gz GVSRANCTPSVESV-LURJTMIESA-N 0 0 211.221 0.485 10 0 BCAERN CCn1cc(N)c(=O)n(C(F)F)c1=O ZINC000685964214 538911075 /nfs/dbraw/zinc/91/10/75/538911075.db2.gz PFIIJPTZJMZZRP-UHFFFAOYSA-N 0 0 205.164 0.007 10 0 BCAERN N[C@@H]1CS(=O)(=O)c2cccc(F)c21 ZINC000685965563 538911863 /nfs/dbraw/zinc/91/18/63/538911863.db2.gz JTPPCMTZSPZEEC-ZCFIWIBFSA-N 0 0 201.222 0.613 10 0 BCAERN CC(C)(C)[C@H](O)C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000257580357 349461016 /nfs/dbraw/zinc/46/10/16/349461016.db2.gz IXIHRPKMWNHVFD-DTWKUNHWSA-N 0 0 247.360 0.895 10 0 BCAERN NN[C@H](c1cccs1)[C@H]1COCCO1 ZINC000128546658 349469004 /nfs/dbraw/zinc/46/90/04/349469004.db2.gz CADPGHHVWCPIPT-APPZFPTMSA-N 0 0 214.290 0.668 10 0 BCAERN CCC(CC)(CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000310527903 168325702 /nfs/dbraw/zinc/32/57/02/168325702.db2.gz NIWQOMJAEBXYCB-SECBINFHSA-N 0 0 242.319 0.444 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccncn2)C1 ZINC000616611961 349475723 /nfs/dbraw/zinc/47/57/23/349475723.db2.gz IUZZKBNWJKBENR-MRVPVSSYSA-N 0 0 227.289 0.226 10 0 BCAERN Cc1cc(CNC(=O)c2csc(N)n2)on1 ZINC000055189119 178017840 /nfs/dbraw/zinc/01/78/40/178017840.db2.gz HVILEEJUYXXITA-UHFFFAOYSA-N 0 0 238.272 0.952 10 0 BCAERN O=C([O-])[C@@]1(Cc2cnns2)CCC[NH2+]1 ZINC000307439924 398167711 /nfs/dbraw/zinc/16/77/11/398167711.db2.gz XIYCUPOGKWJNOK-QMMMGPOBSA-N 0 0 213.262 0.287 10 0 BCAERN Cc1cc(CN[C@@H]2CCS(=O)(=O)C2)on1 ZINC000044298672 178035309 /nfs/dbraw/zinc/03/53/09/178035309.db2.gz XOMGQTFXLNIBMD-MRVPVSSYSA-N 0 0 230.289 0.260 10 0 BCAERN O=C1NC(=O)[C@]2(CCCSCC2)N1 ZINC000575518143 398181137 /nfs/dbraw/zinc/18/11/37/398181137.db2.gz LNUMPGMPBQMPLT-MRVPVSSYSA-N 0 0 200.263 0.482 10 0 BCAERN C[C@@H]1CC(NC(=O)[C@@H]2COCCN2)C[C@@H](C)O1 ZINC000649374542 398186276 /nfs/dbraw/zinc/18/62/76/398186276.db2.gz WKJLOLIQWMEXQY-KKZNHRDASA-N 0 0 242.319 0.047 10 0 BCAERN CN(Cc1cccs1)C(=O)[C@H]1COCCN1 ZINC000083872465 398187003 /nfs/dbraw/zinc/18/70/03/398187003.db2.gz WCVPYLMKJNVNCD-SNVBAGLBSA-N 0 0 240.328 0.695 10 0 BCAERN CC(C)CCOCCN1CCO[C@@H](CO)C1 ZINC000086841587 398192205 /nfs/dbraw/zinc/19/22/05/398192205.db2.gz PLOQELYQZCCZKK-GFCCVEGCSA-N 0 0 231.336 0.742 10 0 BCAERN Cc1cc(N)c(NC[C@H]([NH3+])C(=O)[O-])cc1C ZINC000027518402 178103659 /nfs/dbraw/zinc/10/36/59/178103659.db2.gz LVJRKBWHPDWXQR-VIFPVBQESA-N 0 0 223.276 0.709 10 0 BCAERN COC(=O)C1(C[C@@H]2CO2)CCOCC1 ZINC000388675127 398196367 /nfs/dbraw/zinc/19/63/67/398196367.db2.gz FFLBYVPXBRYPGE-MRVPVSSYSA-N 0 0 200.234 0.745 10 0 BCAERN Cc1cc(N)ccc1C(=O)N1CC[C@H](O)C1 ZINC000061707290 178105944 /nfs/dbraw/zinc/10/59/44/178105944.db2.gz CGSNWRRLDSFSEG-JTQLQIEISA-N 0 0 220.272 0.784 10 0 BCAERN Cc1cc(N)ccc1NCCS(N)(=O)=O ZINC000036744672 178106986 /nfs/dbraw/zinc/10/69/86/178106986.db2.gz PAZXISOCGMHHEN-UHFFFAOYSA-N 0 0 229.305 0.278 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)N(C)CCO ZINC000037064432 178107444 /nfs/dbraw/zinc/10/74/44/178107444.db2.gz QHJOJQWESNYLMD-UHFFFAOYSA-N 0 0 244.316 0.190 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)N[C@H](C)CO ZINC000035599745 178107736 /nfs/dbraw/zinc/10/77/36/178107736.db2.gz IWQALXWPZPIHRB-MRVPVSSYSA-N 0 0 244.316 0.236 10 0 BCAERN COCC(=O)NC1CN(C(=O)CC(C)C)C1 ZINC000185213093 136219685 /nfs/dbraw/zinc/21/96/85/136219685.db2.gz UKVJJNABRMYXEE-UHFFFAOYSA-N 0 0 228.292 0.006 10 0 BCAERN COC(=O)N1CCCCC[C@@H]1C(N)=O ZINC000616622149 398206941 /nfs/dbraw/zinc/20/69/41/398206941.db2.gz LJSRKFJJLDATMR-SSDOTTSWSA-N 0 0 200.238 0.483 10 0 BCAERN Cc1cc(NC(=O)N2CCOC[C@@H]2C)nn1C ZINC000122176110 178137824 /nfs/dbraw/zinc/13/78/24/178137824.db2.gz RRKQVGIOYTZDQR-VIFPVBQESA-N 0 0 238.291 0.981 10 0 BCAERN Cc1cc(NC(=O)[C@H](C)[NH3+])ccc1C(=O)[O-] ZINC000044750446 178147153 /nfs/dbraw/zinc/14/71/53/178147153.db2.gz KEHBWCIRNHDAHJ-ZETCQYMHSA-N 0 0 222.244 0.979 10 0 BCAERN Cc1cc(NC(=O)[C@H](NC(N)=O)C(C)C)n[nH]1 ZINC000070165326 178147979 /nfs/dbraw/zinc/14/79/79/178147979.db2.gz OVMMQRHEGLUJCJ-MRVPVSSYSA-N 0 0 239.279 0.350 10 0 BCAERN Cc1cc(NC(=O)c2ccncc2)n(CCO)n1 ZINC000003204336 178151612 /nfs/dbraw/zinc/15/16/12/178151612.db2.gz ARJDPXQCJUMEJS-UHFFFAOYSA-N 0 0 246.270 0.831 10 0 BCAERN Cc1cc2ncnn2c(NC[C@@H](C)O)c1 ZINC000035047933 178164967 /nfs/dbraw/zinc/16/49/67/178164967.db2.gz COHLKTDXQCWEMR-MRVPVSSYSA-N 0 0 206.249 0.830 10 0 BCAERN CCC[C@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194631037 136221174 /nfs/dbraw/zinc/22/11/74/136221174.db2.gz CXJHMEGRHUWQJY-WDEREUQCSA-N 0 0 228.336 0.869 10 0 BCAERN NS(=O)(=O)c1cccc(OC(F)F)c1 ZINC000199852538 398210738 /nfs/dbraw/zinc/21/07/38/398210738.db2.gz PXXGOQSGJSXZAD-UHFFFAOYSA-N 0 0 223.200 0.935 10 0 BCAERN Cc1cc2ncnn2c(NCCC(=O)N(C)C)c1 ZINC000037752189 178157848 /nfs/dbraw/zinc/15/78/48/178157848.db2.gz MTYVXPXNALYUIL-UHFFFAOYSA-N 0 0 247.302 0.928 10 0 BCAERN Cc1cc(NCCS(C)(=O)=O)nnc1C ZINC000301199039 178161611 /nfs/dbraw/zinc/16/16/11/178161611.db2.gz LNTAZAICXLKVMZ-UHFFFAOYSA-N 0 0 229.305 0.550 10 0 BCAERN Cc1cc2ncnn2c(N[C@H](C)CO)c1 ZINC000036907126 178185904 /nfs/dbraw/zinc/18/59/04/178185904.db2.gz UWNHIJNCNACNQD-MRVPVSSYSA-N 0 0 206.249 0.830 10 0 BCAERN Cc1cc(Nc2ncnc(N)c2N)no1 ZINC000040680860 178194031 /nfs/dbraw/zinc/19/40/31/178194031.db2.gz UXSBIUIZKMDLCK-UHFFFAOYSA-N 0 0 206.209 0.681 10 0 BCAERN Nc1cnn(CC(=O)NCc2ccccc2)c1 ZINC000020475773 538931863 /nfs/dbraw/zinc/93/18/63/538931863.db2.gz NSNTZFLNPJIQAZ-UHFFFAOYSA-N 0 0 230.271 0.782 10 0 BCAERN Cc1cc(OC(C)C)nc(NCCO)n1 ZINC000058825858 178208383 /nfs/dbraw/zinc/20/83/83/178208383.db2.gz UJYYRIWIOFCNCI-UHFFFAOYSA-N 0 0 211.265 0.976 10 0 BCAERN CNc1nnc(S[C@H]2COC[C@@H]2O)s1 ZINC000306642323 361759484 /nfs/dbraw/zinc/75/94/84/361759484.db2.gz SLYGOCOAOCYXDG-WHFBIAKZSA-N 0 0 233.318 0.432 10 0 BCAERN CNc1nnc(S[C@@H]2COC[C@H]2O)s1 ZINC000306642321 361759556 /nfs/dbraw/zinc/75/95/56/361759556.db2.gz SLYGOCOAOCYXDG-RFZPGFLSSA-N 0 0 233.318 0.432 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCC(C)(C)O)O1 ZINC000379804503 361780473 /nfs/dbraw/zinc/78/04/73/361780473.db2.gz NKFRABUVKGCFRN-BDAKNGLRSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@H]1CN(C(=O)COC(F)F)C[C@H](C)O1 ZINC000334254753 136225029 /nfs/dbraw/zinc/22/50/29/136225029.db2.gz KVTKFHLTYQIGCM-BQBZGAKWSA-N 0 0 223.219 0.861 10 0 BCAERN C[C@@H](CC1CCC1)NC(=O)[C@H]1CNC(=O)C1 ZINC000634368077 361812259 /nfs/dbraw/zinc/81/22/59/361812259.db2.gz XBKQUXSBPZJSAM-WCBMZHEXSA-N 0 0 224.304 0.817 10 0 BCAERN Cc1cc([C@H]([NH3+])c2nnn[n-]2)c(C)s1 ZINC000049688092 178262495 /nfs/dbraw/zinc/26/24/95/178262495.db2.gz PJVFLJNTIYMNBR-ZETCQYMHSA-N 0 0 209.278 0.926 10 0 BCAERN CCN1CCO[C@@H](CNc2nccnc2C)C1 ZINC000166111074 538939065 /nfs/dbraw/zinc/93/90/65/538939065.db2.gz YDXOTIRXDDGPST-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN Cc1cc2c([nH]c(=O)n(C)c2=O)c(C)n1 ZINC000032236402 178277391 /nfs/dbraw/zinc/27/73/91/178277391.db2.gz YYEQGHKTYOEYFN-UHFFFAOYSA-N 0 0 205.217 0.239 10 0 BCAERN NC(=O)c1nn(Cc2cccs2)cc1N ZINC000229730629 538940703 /nfs/dbraw/zinc/94/07/03/538940703.db2.gz LBWJHWHJYHHVNE-UHFFFAOYSA-N 0 0 222.273 0.674 10 0 BCAERN Cc1cc2nc(SCC(N)=O)[nH]c(=O)c2[nH]1 ZINC000057522171 178303773 /nfs/dbraw/zinc/30/37/73/178303773.db2.gz KWDXWQKAJOOTBI-UHFFFAOYSA-N 0 0 238.272 0.137 10 0 BCAERN Cc1cc2nnc3c(n2n1)CCCC3=O ZINC000072416553 178306537 /nfs/dbraw/zinc/30/65/37/178306537.db2.gz TXCUQUXKYXFVCY-UHFFFAOYSA-N 0 0 202.217 0.952 10 0 BCAERN Cc1ccc(=O)n(Cc2ccc(N)nc2)n1 ZINC000061810969 178361785 /nfs/dbraw/zinc/36/17/85/178361785.db2.gz VNEFZMBJFNISNM-UHFFFAOYSA-N 0 0 216.244 0.577 10 0 BCAERN Cc1cccc(NC(=O)[C@H]2CNC(=O)C2)c1O ZINC000174930931 538949419 /nfs/dbraw/zinc/94/94/19/538949419.db2.gz XBWLEAVAEVSNTF-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN CCC(CC)N(CCO)C(=O)COCCOC ZINC000042508109 168372212 /nfs/dbraw/zinc/37/22/12/168372212.db2.gz FFNGEPSKZCIWGL-UHFFFAOYSA-N 0 0 247.335 0.659 10 0 BCAERN Cc1ccc(C(=O)N(CCO)CCO)cc1C ZINC000040418151 178382123 /nfs/dbraw/zinc/38/21/23/178382123.db2.gz UKVCAXAKKMMCPO-UHFFFAOYSA-N 0 0 237.299 0.730 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@H](C)NC(N)=O ZINC000042508026 168374288 /nfs/dbraw/zinc/37/42/88/168374288.db2.gz HUMBVDBSYUCNQP-QMMMGPOBSA-N 0 0 245.323 0.053 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCCC1CC1)C(C)C ZINC000178429116 538952782 /nfs/dbraw/zinc/95/27/82/538952782.db2.gz JYGJWIUXWFSXCO-SNVBAGLBSA-N 0 0 241.335 0.856 10 0 BCAERN CCN(CC)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178923550 538954184 /nfs/dbraw/zinc/95/41/84/538954184.db2.gz IGQMKVYCNCCJBQ-SECBINFHSA-N 0 0 229.324 0.808 10 0 BCAERN CCSc1nc(N)c(C(N)=O)s1 ZINC000196007309 398267946 /nfs/dbraw/zinc/26/79/46/398267946.db2.gz NBEQUUAHDYXBLJ-UHFFFAOYSA-N 0 0 203.292 0.936 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)COC(C)(C)C ZINC000188833200 346844888 /nfs/dbraw/zinc/84/48/88/346844888.db2.gz MJSDHDPQSSGILF-VIFPVBQESA-N 0 0 242.319 0.539 10 0 BCAERN N[C@@H]1CS(=O)(=O)c2c1cccc2F ZINC000035762796 538957849 /nfs/dbraw/zinc/95/78/49/538957849.db2.gz FTELSZVDTPDOIC-SSDOTTSWSA-N 0 0 201.222 0.613 10 0 BCAERN CCC(CC)NC(=O)CN(CC(=O)[O-])C1CC1 ZINC000042321629 168376968 /nfs/dbraw/zinc/37/69/68/168376968.db2.gz FWOHJDMYUFOWJS-UHFFFAOYSA-N 0 0 242.319 0.840 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1cc[nH]c1 ZINC000188855991 346846165 /nfs/dbraw/zinc/84/61/65/346846165.db2.gz LEKFKWIHTWOMNV-QMMMGPOBSA-N 0 0 221.260 0.365 10 0 BCAERN O=c1[nH]nc2c(N3CCCC3)nccn12 ZINC000035227513 538955877 /nfs/dbraw/zinc/95/58/77/538955877.db2.gz ZZLZNGHEXVAXGW-UHFFFAOYSA-N 0 0 205.221 0.018 10 0 BCAERN COCCCOCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000179791396 538956219 /nfs/dbraw/zinc/95/62/19/538956219.db2.gz CGHRXBKZJGWZNA-GHMZBOCLSA-N 0 0 245.319 0.723 10 0 BCAERN CO[C@@H]1CC(=O)CC[C@H](C)OC(=O)C[C@H]1O ZINC000209574271 398273552 /nfs/dbraw/zinc/27/35/52/398273552.db2.gz RKWVKFFFOYCNSI-FXBDTBDDSA-N 0 0 230.260 0.437 10 0 BCAERN C[C@H]1C(=O)NCCCN1Cc1cccn1C ZINC000189085678 346857231 /nfs/dbraw/zinc/85/72/31/346857231.db2.gz MCHSMAKDQDWHHD-JTQLQIEISA-N 0 0 221.304 0.736 10 0 BCAERN Cc1n[nH]cc1CN1CCCNC(=O)[C@@H]1C ZINC000189086125 346857495 /nfs/dbraw/zinc/85/74/95/346857495.db2.gz OPUYHDRXOOEMBO-VIFPVBQESA-N 0 0 222.292 0.429 10 0 BCAERN Nc1nc(N)c2nc(-c3ccco3)c(N)nc2n1 ZINC000000001499 342669572 /nfs/dbraw/zinc/66/95/72/342669572.db2.gz HCNBCFYKPSFHLH-UHFFFAOYSA-N 0 0 243.230 0.426 10 0 in-man BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)cn1 ZINC000282201690 178424423 /nfs/dbraw/zinc/42/44/23/178424423.db2.gz SQJPZDQUIKQARB-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@H](C(=O)N(C)C)n1c(N)n[nH]c1=S ZINC000070883522 361851838 /nfs/dbraw/zinc/85/18/38/361851838.db2.gz FRQTWJQZFGKMGJ-SCSAIBSYSA-N 0 0 215.282 0.172 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)[NH2+][C@H]1CCN(C)C1 ZINC000042547179 168381588 /nfs/dbraw/zinc/38/15/88/168381588.db2.gz KRFBEYZLKBJRTH-PWSUYJOCSA-N 0 0 241.379 0.973 10 0 BCAERN CN(CCO)C(=O)Nc1ccc(C=O)cc1 ZINC000144574424 342746485 /nfs/dbraw/zinc/74/64/85/342746485.db2.gz DZIYWDCPDCXFHA-UHFFFAOYSA-N 0 0 222.244 0.955 10 0 BCAERN Cc1ccc(OC[C@H]2C[NH2+]CCO2)cn1 ZINC000167354566 361863202 /nfs/dbraw/zinc/86/32/02/361863202.db2.gz JZLHMVWIPPKTKN-LLVKDONJSA-N 0 0 208.261 0.757 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)N[C@H](C)C(=O)OC ZINC000049360546 168382802 /nfs/dbraw/zinc/38/28/02/168382802.db2.gz CVJBDMANSSMESL-DTWKUNHWSA-N 0 0 244.335 0.831 10 0 BCAERN CC1(C)SC[C@@H]1N[C@H]1CCOC1=O ZINC000306656780 361865235 /nfs/dbraw/zinc/86/52/35/361865235.db2.gz HJHJCYQDBBBVGR-BQBZGAKWSA-N 0 0 201.291 0.786 10 0 BCAERN CC1(C)SC[C@@H]1N[C@@H]1CCOC1=O ZINC000306656787 361865852 /nfs/dbraw/zinc/86/58/52/361865852.db2.gz HJHJCYQDBBBVGR-RQJHMYQMSA-N 0 0 201.291 0.786 10 0 BCAERN CC[C@]1(C)CSC(N[C@H](C)C(N)=O)=N1 ZINC000070890903 361865989 /nfs/dbraw/zinc/86/59/89/361865989.db2.gz LZGKUHSCCIIYJK-HZGVNTEJSA-N 0 0 215.322 0.721 10 0 BCAERN CC(C)(C)S(=O)(=O)n1cc(N)cn1 ZINC000306658807 361868697 /nfs/dbraw/zinc/86/86/97/361868697.db2.gz ADFFGKBKUISCJK-UHFFFAOYSA-N 0 0 203.267 0.442 10 0 BCAERN C[C@@H]1CCC[C@H](S(=O)(=O)CCO)C1 ZINC000306658570 361868788 /nfs/dbraw/zinc/86/87/88/361868788.db2.gz ITBDAZAXIWJHMN-BDAKNGLRSA-N 0 0 206.307 0.972 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2ccn(C)n2)C[C@@H](C)O1 ZINC000182953254 538965299 /nfs/dbraw/zinc/96/52/99/538965299.db2.gz WWTXUKRXFGIQSZ-NXEZZACHSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@@H](NC(=O)C1(O)CCC1)[C@H]1CCCO1 ZINC000184652446 538968962 /nfs/dbraw/zinc/96/89/62/538968962.db2.gz LEXRXZBNACIRIF-RKDXNWHRSA-N 0 0 213.277 0.585 10 0 BCAERN CNS(=O)(=O)c1cccc([C@@H](C)O)c1 ZINC000035634219 342753624 /nfs/dbraw/zinc/75/36/24/342753624.db2.gz LOLUODJNRPEEKC-SSDOTTSWSA-N 0 0 215.274 0.648 10 0 BCAERN Nc1nc(=O)c(NCc2ccccc2)c(N)[nH]1 ZINC000005117352 342758301 /nfs/dbraw/zinc/75/83/01/342758301.db2.gz CACPSDMCHOGVPW-UHFFFAOYSA-N 0 0 231.259 0.546 10 0 BCAERN O=S1(=O)CCC(Nc2cn[nH]c2)CC1 ZINC000035763512 342759398 /nfs/dbraw/zinc/75/93/98/342759398.db2.gz WRNCVMFSMOQFBC-UHFFFAOYSA-N 0 0 215.278 0.399 10 0 BCAERN COCC(=O)Nc1cnc(N)c(OC)c1 ZINC000616571209 398284006 /nfs/dbraw/zinc/28/40/06/398284006.db2.gz FPNBRZRMOOBBHI-UHFFFAOYSA-N 0 0 211.221 0.257 10 0 BCAERN C[C@@H](Nc1ccc(C(=O)[O-])cn1)C(N)=O ZINC000035796298 342760665 /nfs/dbraw/zinc/76/06/65/342760665.db2.gz ASOUJWURQSPQKJ-RXMQYKEDSA-N 0 0 209.205 0.066 10 0 BCAERN COC[C@@H](CO)NC(=O)OCc1ccccc1 ZINC000145455404 342761598 /nfs/dbraw/zinc/76/15/98/342761598.db2.gz NETJAJPKRAXDMN-LLVKDONJSA-N 0 0 239.271 0.920 10 0 BCAERN O=C([O-])[C@H]1[NH2+]C[C@@H](c2ccccc2)[C@@H]1O ZINC000146166933 342767105 /nfs/dbraw/zinc/76/71/05/342767105.db2.gz YBIVPIORRPLUIK-GUBZILKMSA-N 0 0 207.229 0.188 10 0 BCAERN Cc1sc(=O)n(CC(N)=S)c1C ZINC000070915165 361881480 /nfs/dbraw/zinc/88/14/80/361881480.db2.gz YWTFKVSJBDHPSK-UHFFFAOYSA-N 0 0 202.304 0.813 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)n1C ZINC000281645729 178432395 /nfs/dbraw/zinc/43/23/95/178432395.db2.gz AZXALSIWSOATSN-UWVGGRQHSA-N 0 0 249.314 0.730 10 0 BCAERN [NH3+][C@@H](Cc1ccc(OCCF)cc1)C(=O)[O-] ZINC000006535747 342779186 /nfs/dbraw/zinc/77/91/86/342779186.db2.gz QZZYPHBVOQMBAT-JTQLQIEISA-N 0 0 227.235 0.989 10 0 BCAERN COC(=O)[C@H]1C(=O)Nc2cncc(F)c21 ZINC000106485527 398284637 /nfs/dbraw/zinc/28/46/37/398284637.db2.gz JPTZIPCCENHQHY-SSDOTTSWSA-N 0 0 210.164 0.429 10 0 BCAERN CCc1nc(CCNCc2ccon2)no1 ZINC000309678843 342784898 /nfs/dbraw/zinc/78/48/98/342784898.db2.gz YXJBPQJINFDPHN-UHFFFAOYSA-N 0 0 222.248 0.952 10 0 BCAERN C[C@@H]1COCCN1Cc1ccncc1N ZINC000148551239 342791112 /nfs/dbraw/zinc/79/11/12/342791112.db2.gz YLJUDZFUHDAUAF-SECBINFHSA-N 0 0 207.277 0.885 10 0 BCAERN COC(=O)CCc1ccc(C[C@H](O)CO)cc1 ZINC000149571297 342793644 /nfs/dbraw/zinc/79/36/44/342793644.db2.gz ZXKIOVKFKHSDNG-LBPRGKRZSA-N 0 0 238.283 0.688 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)C2(O)CCC2)C1 ZINC000185324034 538970385 /nfs/dbraw/zinc/97/03/85/538970385.db2.gz KUDOWJNZCIUREW-SNVBAGLBSA-N 0 0 226.320 0.502 10 0 BCAERN O=C([O-])CN(CC1CC1)C(=O)[C@H]1CCC[NH2+]C1 ZINC000040483182 538971846 /nfs/dbraw/zinc/97/18/46/538971846.db2.gz ZCVHTZJEBJKLND-JTQLQIEISA-N 0 0 240.303 0.309 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@H](C)C(C)C)C1 ZINC000188159467 538977738 /nfs/dbraw/zinc/97/77/38/538977738.db2.gz XMZDMGBIUZFWGX-MRVPVSSYSA-N 0 0 212.293 0.625 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCC(C)(C)O ZINC000188497686 538978638 /nfs/dbraw/zinc/97/86/38/538978638.db2.gz UJEKCXSBXKWRQV-RKDXNWHRSA-N 0 0 215.293 0.689 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ccnc2cccnc21 ZINC000624686687 342816225 /nfs/dbraw/zinc/81/62/25/342816225.db2.gz SPEGVOMJLREKBC-CABZTGNLSA-N 0 0 245.282 0.613 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1nccc2nccnc21 ZINC000624687047 342816353 /nfs/dbraw/zinc/81/63/53/342816353.db2.gz TUHQHJJDJKJJDV-WPRPVWTQSA-N 0 0 246.270 0.587 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncc(Cl)cn1 ZINC000624687913 342816603 /nfs/dbraw/zinc/81/66/03/342816603.db2.gz RGLWFRJTYOIJCA-JGVFFNPUSA-N 0 0 229.667 0.692 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ccc(F)cn1 ZINC000624688280 342818375 /nfs/dbraw/zinc/81/83/75/342818375.db2.gz YMYXSRZNHNDLEP-IUCAKERBSA-N 0 0 212.224 0.782 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ccncc1Cl ZINC000624679537 342818462 /nfs/dbraw/zinc/81/84/62/342818462.db2.gz ACTGNBUDFNOFOS-UWVGGRQHSA-N 0 0 228.679 0.719 10 0 BCAERN Cc1nccc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624683307 342819247 /nfs/dbraw/zinc/81/92/47/342819247.db2.gz IYZSCNRESCQGHC-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN Cc1cc(C)nc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624685305 342819488 /nfs/dbraw/zinc/81/94/88/342819488.db2.gz ZPLUJTHXRCGYOE-ZJUUUORDSA-N 0 0 223.276 0.655 10 0 BCAERN CCOc1cc(N[C@H]2CCOC[C@@H]2O)ncn1 ZINC000624688679 342820297 /nfs/dbraw/zinc/82/02/97/342820297.db2.gz VTPWUUZMCZUFHK-IUCAKERBSA-N 0 0 239.275 0.437 10 0 BCAERN COc1cc(C)nc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624688912 342820474 /nfs/dbraw/zinc/82/04/74/342820474.db2.gz XKBCMQSPSOIEOE-BDAKNGLRSA-N 0 0 239.275 0.355 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCC1(C)COC1 ZINC000191655510 538993169 /nfs/dbraw/zinc/99/31/69/538993169.db2.gz RLVKQISGHLLMLM-ZJUUUORDSA-N 0 0 227.304 0.954 10 0 BCAERN Cc1nnc(Cl)n1C1CCS(=O)(=O)CC1 ZINC000071053803 361938638 /nfs/dbraw/zinc/93/86/38/361938638.db2.gz LWWVNXXLSNPGHJ-UHFFFAOYSA-N 0 0 249.723 0.990 10 0 BCAERN CCc1nnc(Cl)n1C[C@H]1COCCO1 ZINC000071055798 361939440 /nfs/dbraw/zinc/93/94/40/361939440.db2.gz IURSNBHMNPTMTN-ZETCQYMHSA-N 0 0 231.683 0.909 10 0 BCAERN Cc1ncc(C(=O)N[C@@H](C)C(C)C)c(N)n1 ZINC000381623446 539005466 /nfs/dbraw/zinc/00/54/66/539005466.db2.gz JQYIIMZYTMWUBZ-ZETCQYMHSA-N 0 0 222.292 0.972 10 0 BCAERN CCOc1cccc(CS(N)(=O)=O)c1 ZINC000050349844 539010641 /nfs/dbraw/zinc/01/06/41/539010641.db2.gz IYPOIWVNLMHOPJ-UHFFFAOYSA-N 0 0 215.274 0.874 10 0 BCAERN NS(=O)(=O)Cc1cnn(-c2ccccc2)c1 ZINC000050350089 539011005 /nfs/dbraw/zinc/01/10/05/539011005.db2.gz XRHYBYRKYWETMU-UHFFFAOYSA-N 0 0 237.284 0.661 10 0 BCAERN NS(=O)(=O)Cc1cnn(-c2ccccc2)n1 ZINC000050350523 539011032 /nfs/dbraw/zinc/01/10/32/539011032.db2.gz GGZVOARTPWJUJT-UHFFFAOYSA-N 0 0 238.272 0.056 10 0 BCAERN CCC[N@H+](C)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000051395258 539011704 /nfs/dbraw/zinc/01/17/04/539011704.db2.gz RWAGNHIEXNXKEV-DTWKUNHWSA-N 0 0 201.266 0.960 10 0 BCAERN CCN(C[C@@H](C)OC)CC(F)(F)CN ZINC000383382224 539011759 /nfs/dbraw/zinc/01/17/59/539011759.db2.gz UZKACJNGMFVCSR-MRVPVSSYSA-N 0 0 210.268 0.937 10 0 BCAERN Nc1ncc(Cl)c(NC2(CO)CC2)n1 ZINC000127082125 342836551 /nfs/dbraw/zinc/83/65/51/342836551.db2.gz CJPVQNBRSSESGV-UHFFFAOYSA-N 0 0 214.656 0.649 10 0 BCAERN C[C@H](N)c1nc2c(s1)CS(=O)(=O)CC2 ZINC000042332439 361980898 /nfs/dbraw/zinc/98/08/98/361980898.db2.gz MNXSKAJLIYVDDT-YFKPBYRVSA-N 0 0 232.330 0.634 10 0 BCAERN COCCC(=O)C1=C(O)C(C)(C)OC1 ZINC000392802223 539028103 /nfs/dbraw/zinc/02/81/03/539028103.db2.gz SMPAVUPJKYKION-ZETCQYMHSA-N 0 0 200.234 0.586 10 0 BCAERN CCc1cnn([C@H](C)[C@H](N)C(=O)OC)c1 ZINC000710720146 539028249 /nfs/dbraw/zinc/02/82/49/539028249.db2.gz UAOYCNJVDIOTCJ-APPZFPTMSA-N 0 0 211.265 0.507 10 0 BCAERN COC(=O)[C@H](N)[C@H](C)n1cc(Cl)c(C)n1 ZINC000710773610 539028283 /nfs/dbraw/zinc/02/82/83/539028283.db2.gz PYHVFSHCFPNAJI-POYBYMJQSA-N 0 0 231.683 0.906 10 0 BCAERN Cc1nc([C@@H](C)NCCC(N)=O)cs1 ZINC000036915627 398297471 /nfs/dbraw/zinc/29/74/71/398297471.db2.gz VRHICPMSFHOKJE-ZCFIWIBFSA-N 0 0 213.306 0.978 10 0 BCAERN O=S(=O)(N1CCC[C@H]1CO)C(F)(F)F ZINC000042434526 362000105 /nfs/dbraw/zinc/00/01/05/362000105.db2.gz GEYPUXIREWDXOM-YFKPBYRVSA-N 0 0 233.211 0.293 10 0 BCAERN CNC(=O)CNC1=N[C@H](C)C[C@H](C)S1 ZINC000164965307 342860718 /nfs/dbraw/zinc/86/07/18/342860718.db2.gz SRGUCEIPNOAHIC-RQJHMYQMSA-N 0 0 215.322 0.592 10 0 BCAERN CNC(=O)CNc1nc(Cl)cs1 ZINC000164978464 342861421 /nfs/dbraw/zinc/86/14/21/342861421.db2.gz KHXDRCXBXAVNOB-UHFFFAOYSA-N 0 0 205.670 0.954 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@@](F)(CO)C1 ZINC000335646260 136244097 /nfs/dbraw/zinc/24/40/97/136244097.db2.gz CMQMFCNSSLQAQY-NSHDSACASA-N 0 0 246.282 0.235 10 0 BCAERN CSCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000042008958 342865079 /nfs/dbraw/zinc/86/50/79/342865079.db2.gz LZFIXWUKUXZOTG-MRVPVSSYSA-N 0 0 230.333 0.429 10 0 BCAERN O=C1CSC[C@H]1CCN1CCOCC1 ZINC000134564566 342868686 /nfs/dbraw/zinc/86/86/86/342868686.db2.gz MOAPJHVLWJSBMT-SECBINFHSA-N 0 0 215.318 0.641 10 0 BCAERN C[C@@]1(O)CCC[N@H+](C/C=C\C(=O)[O-])CC1 ZINC000308768527 342870049 /nfs/dbraw/zinc/87/00/49/342870049.db2.gz NUPJJHDYQYQGPT-CJHWANRJSA-N 0 0 213.277 0.864 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1nc(N)ns1 ZINC000134603223 342872854 /nfs/dbraw/zinc/87/28/54/342872854.db2.gz LMGNQPCQIMSMAM-WHFBIAKZSA-N 0 0 200.267 0.710 10 0 BCAERN CCNc1snc(N)c1C(=O)NC ZINC000233696093 342878055 /nfs/dbraw/zinc/87/80/55/342878055.db2.gz PKQAQCCZWSXMBE-UHFFFAOYSA-N 0 0 200.267 0.517 10 0 BCAERN Cc1ccc(NS(=O)(=O)CCO)cn1 ZINC000164919808 342857228 /nfs/dbraw/zinc/85/72/28/342857228.db2.gz OJLZAXOZAAVOCI-UHFFFAOYSA-N 0 0 216.262 0.124 10 0 BCAERN COC(=O)[C@H](NO)c1ccc(O)c(F)c1 ZINC000308974689 342879184 /nfs/dbraw/zinc/87/91/84/342879184.db2.gz QKJAXMGMLPCWIM-MRVPVSSYSA-N 0 0 215.180 0.724 10 0 BCAERN CCN1CCO[C@H](CNC(=O)NC2CCC2)C1 ZINC000134705390 342878420 /nfs/dbraw/zinc/87/84/20/342878420.db2.gz PPCCIRAEJLTXEK-LLVKDONJSA-N 0 0 241.335 0.559 10 0 BCAERN C[C@@H]1C[C@H](C)SC(NCC(N)=O)=N1 ZINC000164947490 342860558 /nfs/dbraw/zinc/86/05/58/342860558.db2.gz LWOJHXITORSHJD-RITPCOANSA-N 0 0 201.295 0.331 10 0 BCAERN NNc1ccc(CN2CCOCC2)cc1 ZINC000164942995 342860617 /nfs/dbraw/zinc/86/06/17/342860617.db2.gz YWRKFMZMADNSJY-UHFFFAOYSA-N 0 0 207.277 0.804 10 0 BCAERN Cc1cocc1C(=O)N[C@@H]1CCNC1=O ZINC000628036249 342889686 /nfs/dbraw/zinc/88/96/86/342889686.db2.gz SZEXYUAXTQVGJQ-MRVPVSSYSA-N 0 0 208.217 0.206 10 0 BCAERN COC(=O)[C@@H]1CN(C[C@@H]2CCCO2)CCC1=O ZINC000058447811 398324665 /nfs/dbraw/zinc/32/46/65/398324665.db2.gz UUNZXGQVKWNLRC-VHSXEESVSA-N 0 0 241.287 0.229 10 0 BCAERN CNC(=O)c1cc(Cl)nc(NN)c1 ZINC000051095663 346878543 /nfs/dbraw/zinc/87/85/43/346878543.db2.gz UDYFASDNQXDCPS-UHFFFAOYSA-N 0 0 200.629 0.380 10 0 BCAERN C[C@H]1C[C@@H](O)CN(CC(=O)c2cccn2C)C1 ZINC000334879185 398339496 /nfs/dbraw/zinc/33/94/96/398339496.db2.gz AHEPIEJYPSQFSU-WDEREUQCSA-N 0 0 236.315 0.911 10 0 BCAERN COc1ccc(C[C@H]2NCCNC2=O)cc1 ZINC000071522368 259332260 /nfs/dbraw/zinc/33/22/60/259332260.db2.gz GTMUQFKKJHYIAT-LLVKDONJSA-N 0 0 220.272 0.326 10 0 BCAERN CO[C@]1(C(=O)N2CCCCC2)CCOC1 ZINC000335787964 398342715 /nfs/dbraw/zinc/34/27/15/398342715.db2.gz NHPWYFUWLIKFOY-LLVKDONJSA-N 0 0 213.277 0.804 10 0 BCAERN COC(=O)C1=CO[C@H](O)[C@@H]2[C@H]1CC[C@]2(C)O ZINC000257485975 398343977 /nfs/dbraw/zinc/34/39/77/398343977.db2.gz MQIAEBGVYNLDCT-SEZOGAINSA-N 0 0 228.244 0.169 10 0 BCAERN CCc1nnc(CN2C[C@H](O)[C@@H](C)C2)n1C ZINC000351817068 136255113 /nfs/dbraw/zinc/25/51/13/136255113.db2.gz UFJIOZARYBSJDD-IUCAKERBSA-N 0 0 224.308 0.190 10 0 BCAERN CN(C)S(=O)(=O)c1ccccc1C(N)=S ZINC000019802760 342958679 /nfs/dbraw/zinc/95/86/79/342958679.db2.gz ODVGVCJCQVTKBI-UHFFFAOYSA-N 0 0 244.341 0.571 10 0 BCAERN Nc1nc2ccnc(Br)n2n1 ZINC000167707030 346901121 /nfs/dbraw/zinc/90/11/21/346901121.db2.gz XJYMNONXIIZIIL-UHFFFAOYSA-N 0 0 214.026 0.469 10 0 BCAERN CN1CCO[C@@H](CNCc2ccon2)C1 ZINC000083119699 342966788 /nfs/dbraw/zinc/96/67/88/342966788.db2.gz NRAOCTPZGHUGKW-JTQLQIEISA-N 0 0 211.265 0.095 10 0 BCAERN OC[C@@H](O)CNc1cc(Cl)nnc1Cl ZINC000127199982 344019882 /nfs/dbraw/zinc/01/98/82/344019882.db2.gz OMHVDTCLBUASKT-BYPYZUCNSA-N 0 0 238.074 0.549 10 0 BCAERN CC[C@H](C)N(CC)C(=O)[C@H]1CNC(=O)C1 ZINC000134915419 342991360 /nfs/dbraw/zinc/99/13/60/342991360.db2.gz KYWIMRYEPMPUFG-DTWKUNHWSA-N 0 0 212.293 0.770 10 0 BCAERN CCc1nnc(CN[C@H]2C[C@H](O)C2(C)C)n1C ZINC000516935449 259337037 /nfs/dbraw/zinc/33/70/37/259337037.db2.gz YWNIHQBAHMPGJR-IUCAKERBSA-N 0 0 238.335 0.627 10 0 BCAERN C[C@H]1SCC[C@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000235646745 344021766 /nfs/dbraw/zinc/02/17/66/344021766.db2.gz AGMIETRDGDPFHP-HTRCEHHLSA-N 0 0 201.291 0.897 10 0 BCAERN CCOC(=O)/C=C/C(=O)c1nccn1C ZINC000036473032 343014913 /nfs/dbraw/zinc/01/49/13/343014913.db2.gz JDUKPHUXADFQMR-SNAWJCMRSA-N 0 0 208.217 0.722 10 0 BCAERN CCOC(=O)Cc1csc(=NN)[nH]1 ZINC000138779018 343021658 /nfs/dbraw/zinc/02/16/58/343021658.db2.gz BULKVGUKBVBTKR-UHFFFAOYSA-N 0 0 201.251 0.534 10 0 BCAERN CCOC(=O)C1=CSC2=NC(=N)NC(=O)[C@H]12 ZINC000584880242 343080854 /nfs/dbraw/zinc/08/08/54/343080854.db2.gz IQIMYJRKEYFGLK-YFKPBYRVSA-N 0 0 239.256 0.259 10 0 BCAERN [NH3+]Cc1cccc([C@H]2CNC(=O)[C@H](C(=O)[O-])C2)c1 ZINC000584881650 343082903 /nfs/dbraw/zinc/08/29/03/343082903.db2.gz ZHIBJBNVLHBTPN-GHMZBOCLSA-N 0 0 248.282 0.450 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)CCCCO)C1 ZINC000157345062 344027295 /nfs/dbraw/zinc/02/72/95/344027295.db2.gz QTNSVVZCAJQORD-SNVBAGLBSA-N 0 0 243.303 0.561 10 0 BCAERN CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2C=O)O1 ZINC000013371785 343087235 /nfs/dbraw/zinc/08/72/35/343087235.db2.gz VFGWJIQTAFPNQZ-YIZRAAEISA-N 0 0 230.260 0.857 10 0 BCAERN O=C([O-])C[N@@H+]1CCC[C@H](NC(=O)C2CC2)C1 ZINC000584883926 343087237 /nfs/dbraw/zinc/08/72/37/343087237.db2.gz ZWDFBUUSYAKBHZ-VIFPVBQESA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)[C@@]1(C)N[C@@H](C)Cc2nc[nH]c21 ZINC000584883898 343087318 /nfs/dbraw/zinc/08/73/18/343087318.db2.gz WFSJCZXHZXGWCO-CPCISQLKSA-N 0 0 223.276 0.722 10 0 BCAERN CCOC(=O)[C@]1(CC)NCCc2nc[nH]c21 ZINC000584883920 343087349 /nfs/dbraw/zinc/08/73/49/343087349.db2.gz YYQPKXMZSNRRNT-LLVKDONJSA-N 0 0 223.276 0.724 10 0 BCAERN CC(=O)OC[C@H]1OCCC[C@H]1OC(C)=O ZINC000141317101 343092467 /nfs/dbraw/zinc/09/24/67/343092467.db2.gz AZVXOOCCJLTFGJ-NXEZZACHSA-N 0 0 216.233 0.660 10 0 BCAERN C[C@@H](c1ccc[nH]1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000248024834 343091080 /nfs/dbraw/zinc/09/10/80/343091080.db2.gz LAMJXAMQSNANMF-WPRPVWTQSA-N 0 0 223.276 0.434 10 0 BCAERN CCS(=O)(=O)c1c(N)nsc1NC ZINC000233839068 343075561 /nfs/dbraw/zinc/07/55/61/343075561.db2.gz GFLSKVRRNWYWCC-UHFFFAOYSA-N 0 0 221.307 0.561 10 0 BCAERN CC[C@@H](NC(=O)Cn1cnc(N)n1)C(C)C ZINC000042584467 362011663 /nfs/dbraw/zinc/01/16/63/362011663.db2.gz FNMACAXNNVVOEA-MRVPVSSYSA-N 0 0 225.296 0.411 10 0 BCAERN C[NH+](C)C[C@H](O)CC1(C(=O)[O-])CCC1 ZINC000379584441 343077914 /nfs/dbraw/zinc/07/79/14/343077914.db2.gz OIFYNASBEXANPN-MRVPVSSYSA-N 0 0 201.266 0.554 10 0 BCAERN CCC(=O)N[C@@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000380251588 343078039 /nfs/dbraw/zinc/07/80/39/343078039.db2.gz PIAIQBMLQBPAFP-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN O=C([O-])C[NH+]1CCC(NC(=O)C2CC2)CC1 ZINC000309640985 343078084 /nfs/dbraw/zinc/07/80/84/343078084.db2.gz UPNKKUHGAUBMAB-UHFFFAOYSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(OCC)C(=O)CC1OCCO1 ZINC000043503987 343100904 /nfs/dbraw/zinc/10/09/04/343100904.db2.gz WNFXDASABWZXKJ-UHFFFAOYSA-N 0 0 218.249 0.718 10 0 BCAERN COC(=O)[C@H]1Cc2cc(O)ccc2CN1 ZINC000038812470 343109500 /nfs/dbraw/zinc/10/95/00/343109500.db2.gz UFBYZIGTTYMVBM-SNVBAGLBSA-N 0 0 207.229 0.580 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCN(C)C[C@@H]1C ZINC000233889141 343114033 /nfs/dbraw/zinc/11/40/33/343114033.db2.gz NYIQAMRZYGEJOA-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN CON(C)C(=O)CNC(=O)OC(C)C ZINC000397516275 262912735 /nfs/dbraw/zinc/91/27/35/262912735.db2.gz AMRGTZRTFDXQTQ-UHFFFAOYSA-N 0 0 204.226 0.141 10 0 BCAERN CC[C@](C)(CNC(=O)[C@H]1CNC(=O)C1)OC ZINC000323144388 259351501 /nfs/dbraw/zinc/35/15/01/259351501.db2.gz KTNHHTBRZXOIMX-LDYMZIIASA-N 0 0 228.292 0.054 10 0 BCAERN Cc1cc(CN2CCCNC(=O)[C@H]2C)on1 ZINC000189289167 136270803 /nfs/dbraw/zinc/27/08/03/136270803.db2.gz JEOHYBJGJDYVSE-SECBINFHSA-N 0 0 223.276 0.693 10 0 BCAERN O=S1(=O)CC[C@H](Nc2nccnc2Cl)C1 ZINC000043537600 343132975 /nfs/dbraw/zinc/13/29/75/343132975.db2.gz KLMXJDVXEAHBPR-LURJTMIESA-N 0 0 247.707 0.729 10 0 BCAERN CCCCNC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393292451 259352869 /nfs/dbraw/zinc/35/28/69/259352869.db2.gz AUMOKYNBRMGXBO-IUCAKERBSA-N 0 0 227.308 0.753 10 0 BCAERN COC(=O)[C@]1(N)CCN(C)c2ccccc21 ZINC000145248910 343155113 /nfs/dbraw/zinc/15/51/13/343155113.db2.gz ZHEOCOZPOMISOA-LBPRGKRZSA-N 0 0 220.272 0.854 10 0 BCAERN CCOc1cc2c(cc1OC)[nH]c(=O)[nH]c2=O ZINC000165720613 343212431 /nfs/dbraw/zinc/21/24/31/343212431.db2.gz CVUSNNNBEDZMLZ-UHFFFAOYSA-N 0 0 236.227 0.624 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCN(C)C[C@@H]1C ZINC000234047330 343215185 /nfs/dbraw/zinc/21/51/85/343215185.db2.gz NYIQAMRZYGEJOA-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC1COC1 ZINC000082488408 136276763 /nfs/dbraw/zinc/27/67/63/136276763.db2.gz QCUUWMGSKDDAFI-JTQLQIEISA-N 0 0 200.326 0.951 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000133389399 343190618 /nfs/dbraw/zinc/19/06/18/343190618.db2.gz SPCVSDXZOQZSIY-LBPRGKRZSA-N 0 0 242.319 0.842 10 0 BCAERN CNC(=O)O[C@@H]1c2cccn2C(=O)N1C ZINC000238300320 343255395 /nfs/dbraw/zinc/25/53/95/343255395.db2.gz VDQXGWSWEXSTQF-SSDOTTSWSA-N 0 0 209.205 0.756 10 0 BCAERN COC(=O)[C@@H]1CC(c2cccnc2)=NO1 ZINC000033887041 343262494 /nfs/dbraw/zinc/26/24/94/343262494.db2.gz HTUHAFLQGOFGMS-VIFPVBQESA-N 0 0 206.201 0.748 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)on1 ZINC000084225277 136290909 /nfs/dbraw/zinc/29/09/09/136290909.db2.gz CNIPXVYQCILGKQ-RKDXNWHRSA-N 0 0 224.260 0.874 10 0 BCAERN COC(=O)c1nc(C)n(C)c1C(=O)OC ZINC000034291034 343268114 /nfs/dbraw/zinc/26/81/14/343268114.db2.gz JCVUBYXUDUCWFG-UHFFFAOYSA-N 0 0 212.205 0.302 10 0 BCAERN COC(=O)C[C@@H](C(=O)OC)C1CCOCC1 ZINC000145815059 343268457 /nfs/dbraw/zinc/26/84/57/343268457.db2.gz LLAMHDGGUPEKEV-SECBINFHSA-N 0 0 230.260 0.765 10 0 BCAERN O=C([O-])[C@@H]1CS[C@H]([C@H]2CCOC2)[NH2+]1 ZINC000034717554 343277931 /nfs/dbraw/zinc/27/79/31/343277931.db2.gz JNDVBUWGWNJCBW-LYFYHCNISA-N 0 0 203.263 0.139 10 0 BCAERN COc1cccc2c1CC[C@H]1C(=O)NC(=O)[C@@H]21 ZINC000139150487 343278028 /nfs/dbraw/zinc/27/80/28/343278028.db2.gz VFXDITSAFUKJEQ-KOLCDFICSA-N 0 0 231.251 0.998 10 0 BCAERN COC(=O)CN(C=O)c1ccc(OC)cc1 ZINC000146146203 343281570 /nfs/dbraw/zinc/28/15/70/343281570.db2.gz QXIKVICYVJPVTN-UHFFFAOYSA-N 0 0 223.228 0.831 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000070265565 343318800 /nfs/dbraw/zinc/31/88/00/343318800.db2.gz KWNQJVAFAMYZRL-JTQLQIEISA-N 0 0 248.348 0.327 10 0 BCAERN COC(=O)CNC1Cc2ccccc2C1 ZINC000035657827 343301645 /nfs/dbraw/zinc/30/16/45/343301645.db2.gz MQTJTXXFOGORIC-UHFFFAOYSA-N 0 0 205.257 0.916 10 0 BCAERN CCOC(=O)/C=C/[C@@H](C)[C@@H](O)C(C)=O ZINC000200813785 343311590 /nfs/dbraw/zinc/31/15/90/343311590.db2.gz DFCGJDIACCDDHL-JVVNSHGZSA-N 0 0 200.234 0.692 10 0 BCAERN COc1cc2c(cc1O)[nH]c(=O)oc2=O ZINC000038252050 343373322 /nfs/dbraw/zinc/37/33/22/343373322.db2.gz SOHHVPIYJAIXCD-UHFFFAOYSA-N 0 0 209.157 0.196 10 0 BCAERN C[C@H]1CC(CNS(C)(=O)=O)C[C@H](C)O1 ZINC000335674503 136317890 /nfs/dbraw/zinc/31/78/90/136317890.db2.gz MVCYWBYJRATCGZ-YUMQZZPRSA-N 0 0 221.322 0.739 10 0 BCAERN CN(c1ccc(N)cn1)S(C)(=O)=O ZINC000219926438 343392208 /nfs/dbraw/zinc/39/22/08/343392208.db2.gz QUQIILYCWFABGR-UHFFFAOYSA-N 0 0 201.251 0.060 10 0 BCAERN COCC1(O)CN(C(=O)C2CC(C)C2)C1 ZINC000556379229 343398966 /nfs/dbraw/zinc/39/89/66/343398966.db2.gz PQTWTWFXLHNFTB-UHFFFAOYSA-N 0 0 213.277 0.252 10 0 BCAERN Nc1cnc(NCCCN2CCOCC2)nc1 ZINC000040455585 343404130 /nfs/dbraw/zinc/40/41/30/343404130.db2.gz OSYDQJFYWNJULU-UHFFFAOYSA-N 0 0 237.307 0.193 10 0 BCAERN COC(=O)c1cn([C@H]2CCCC[C@@H]2O)nn1 ZINC000040555258 343406874 /nfs/dbraw/zinc/40/68/74/343406874.db2.gz BGODSZVUMNXWHB-IUCAKERBSA-N 0 0 225.248 0.541 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@@H]2CCC[C@H]21 ZINC000349368236 136343506 /nfs/dbraw/zinc/34/35/06/136343506.db2.gz NQJATUKZGUEYLU-XHNCKOQMSA-N 0 0 208.261 0.133 10 0 BCAERN O=C(Cn1ccnc1)N1CCC[C@H]1CCCO ZINC000310342122 343441142 /nfs/dbraw/zinc/44/11/42/343441142.db2.gz FBOAUFHQZVIQFQ-NSHDSACASA-N 0 0 237.303 0.647 10 0 BCAERN O=C(N1C[C@H](O)C2(CC2)C1)N1CCSCC1 ZINC000335844807 136354940 /nfs/dbraw/zinc/35/49/40/136354940.db2.gz XZDOTMQKDFWPDL-VIFPVBQESA-N 0 0 242.344 0.612 10 0 BCAERN CN(C(=O)[C@@H]1CC(F)(F)CN1)C1CCC1 ZINC000261542358 136374392 /nfs/dbraw/zinc/37/43/92/136374392.db2.gz GUSFJQOMYXRDOZ-QMMMGPOBSA-N 0 0 218.247 0.995 10 0 BCAERN COCCCS(=O)(=O)NCC(=O)C(C)C ZINC000083154107 343477882 /nfs/dbraw/zinc/47/78/82/343477882.db2.gz VUJAPACLUVXZDY-UHFFFAOYSA-N 0 0 237.321 0.167 10 0 BCAERN COC(=O)[C@@H](CF)NCc1cnn(C)c1C ZINC000290356012 346942493 /nfs/dbraw/zinc/94/24/93/346942493.db2.gz GLLRHQXBTZALQH-SECBINFHSA-N 0 0 229.255 0.329 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cocn2)C1 ZINC000616619349 343523198 /nfs/dbraw/zinc/52/31/98/343523198.db2.gz HCFDYKCEFWZAQI-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN COc1cccc([C@@H]2CN(C(N)=O)CCN2)c1 ZINC000616635892 343528233 /nfs/dbraw/zinc/52/82/33/343528233.db2.gz XRLXZYCZTOEJIP-NSHDSACASA-N 0 0 235.287 0.720 10 0 BCAERN c1ccc2c(c1)C[C@@H](c1nn[nH]n1)CN2 ZINC000616672187 343534820 /nfs/dbraw/zinc/53/48/20/343534820.db2.gz YZJAQTHZNSDJNA-MRVPVSSYSA-N 0 0 201.233 0.952 10 0 BCAERN C[C@@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616684607 343537753 /nfs/dbraw/zinc/53/77/53/343537753.db2.gz MVWGVYZPZJBBIF-SSDOTTSWSA-N 0 0 227.289 0.511 10 0 BCAERN O=C(NCc1c[nH]c(=O)[nH]1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000379578059 343577223 /nfs/dbraw/zinc/57/72/23/343577223.db2.gz BLZWEGQXLKBCTH-RNLVFQAGSA-N 0 0 221.260 0.778 10 0 BCAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)NC1CC1 ZINC000048089485 343570771 /nfs/dbraw/zinc/57/07/71/343570771.db2.gz ZMAVQZCMBNRZPM-SVRRBLITSA-N 0 0 213.281 0.348 10 0 BCAERN NS(=O)(=O)Cc1ncsc1Cl ZINC000712004912 537784746 /nfs/dbraw/zinc/78/47/46/537784746.db2.gz ORFCBBVNFHWITM-UHFFFAOYSA-N 0 0 212.683 0.585 10 0 BCAERN CCOc1nc2ncc(CCO)cn2n1 ZINC000711995084 537785003 /nfs/dbraw/zinc/78/50/03/537785003.db2.gz LCCPVEHSUONGPZ-UHFFFAOYSA-N 0 0 208.221 0.058 10 0 BCAERN O=C(N=S1(=O)CCNCC1)C1CCOCC1 ZINC000712164872 537785571 /nfs/dbraw/zinc/78/55/71/537785571.db2.gz GNNKCNRLMQHCRM-UHFFFAOYSA-N 0 0 246.332 0.011 10 0 BCAERN COc1ccc(C(=O)NC(=O)NC(N)=O)cc1 ZINC000205083031 343617545 /nfs/dbraw/zinc/61/75/45/343617545.db2.gz UWWCCLYUYWJMKL-UHFFFAOYSA-N 0 0 237.215 0.213 10 0 BCAERN CSc1nc(N)n2c1C(=O)NC2=S ZINC000049474069 343599719 /nfs/dbraw/zinc/59/97/19/343599719.db2.gz BLCUTBXXQWLHTF-UHFFFAOYSA-N 0 0 214.275 0.064 10 0 BCAERN CC(C)C(=O)CNC(=O)N1CCOCC1 ZINC000085963302 343607660 /nfs/dbraw/zinc/60/76/60/343607660.db2.gz ZNLHEGPQNDSPRZ-UHFFFAOYSA-N 0 0 214.265 0.253 10 0 BCAERN COC(F)(F)C(F)(F)C(=O)N(C)C ZINC000196074004 343627821 /nfs/dbraw/zinc/62/78/21/343627821.db2.gz NYPCEXMEYLRJDT-UHFFFAOYSA-N 0 0 203.135 0.949 10 0 BCAERN C[C@@H]1CC[C@@H]([C@H]2CCNc3nnnn32)O1 ZINC000300022926 537801603 /nfs/dbraw/zinc/80/16/03/537801603.db2.gz BUYNBWSLKPKJLF-PRJMDXOYSA-N 0 0 209.253 0.597 10 0 BCAERN Cc1cnn(C[C@@]([NH3+])(C(=O)[O-])C2CC2)c1 ZINC000068943205 537803794 /nfs/dbraw/zinc/80/37/94/537803794.db2.gz KDGOXPRSTYVJKB-JTQLQIEISA-N 0 0 209.249 0.384 10 0 BCAERN CCCN(CCO)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000088141877 343708955 /nfs/dbraw/zinc/70/89/55/343708955.db2.gz HXEZBMTZVGYVBT-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@H]1NC(=O)/C(=C\c2ccccc2)NC1=O ZINC000206655690 343701945 /nfs/dbraw/zinc/70/19/45/343701945.db2.gz ORVXSPPSEJKLHR-RYGSOJJJSA-N 0 0 216.240 0.662 10 0 BCAERN CC[C@H](C)Cn1c(=O)c(N)cn(C)c1=O ZINC000082614674 537808573 /nfs/dbraw/zinc/80/85/73/537808573.db2.gz DGDBKQUUWAAHKP-ZETCQYMHSA-N 0 0 211.265 0.175 10 0 BCAERN C[C@@]([NH3+])(C(=O)[O-])c1ccnc(Cl)c1 ZINC000207200868 343717845 /nfs/dbraw/zinc/71/78/45/343717845.db2.gz JKOWMWFQWMNOEM-QMMMGPOBSA-N 0 0 200.625 0.994 10 0 BCAERN CN1N=C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@]21O ZINC000307328335 529831330 /nfs/dbraw/zinc/83/13/30/529831330.db2.gz VNIQNXYKHQRKEF-LDYMZIIASA-N 0 0 241.291 0.473 10 0 BCAERN CN(C)Cc1nnc2ccc(Cl)nn21 ZINC000063012027 343747619 /nfs/dbraw/zinc/74/76/19/343747619.db2.gz NWKUCUVRGBAQJK-UHFFFAOYSA-N 0 0 211.656 0.839 10 0 BCAERN CN(C)CC(=O)Nc1ccc(F)nc1F ZINC000234242096 343747969 /nfs/dbraw/zinc/74/79/69/343747969.db2.gz FBDDNCRSCIFBQM-UHFFFAOYSA-N 0 0 215.203 0.860 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@@]1(C)CCOC1 ZINC000343951407 343754893 /nfs/dbraw/zinc/75/48/93/343754893.db2.gz LGVVGIPEQAYAEL-NGZCFLSTSA-N 0 0 228.292 0.642 10 0 BCAERN O=C(NC1CCC(=O)CC1)c1cn[nH]c1 ZINC000062777665 346964578 /nfs/dbraw/zinc/96/45/78/346964578.db2.gz PJKRGMXLFVZTBY-UHFFFAOYSA-N 0 0 207.233 0.651 10 0 BCAERN C[C@H](C(=O)N(C)C)n1cc(Cl)c(N)n1 ZINC000069759579 537832142 /nfs/dbraw/zinc/83/21/42/537832142.db2.gz XTUDZEDKHKOULP-RXMQYKEDSA-N 0 0 216.672 0.768 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@H](O)C1 ZINC000299913204 349882087 /nfs/dbraw/zinc/88/20/87/349882087.db2.gz OZNBWCWUVAENTK-OPRDCNLKSA-N 0 0 215.293 0.798 10 0 BCAERN CC1(C)C[C@@H](NC(=S)NN)CCO1 ZINC000215500988 349887125 /nfs/dbraw/zinc/88/71/25/349887125.db2.gz DUKXDZMBQYXXHU-LURJTMIESA-N 0 0 203.311 0.282 10 0 BCAERN Cc1cn([C@@H]2CCCCNC2=O)nc1N ZINC000069760218 537832818 /nfs/dbraw/zinc/83/28/18/537832818.db2.gz JZVWYEXZEDCPTP-MRVPVSSYSA-N 0 0 208.265 0.615 10 0 BCAERN CN1CCSC[C@@H]1c1nsc(N)n1 ZINC000234334270 343941961 /nfs/dbraw/zinc/94/19/61/343941961.db2.gz WFUKKWLWISRHRS-RXMQYKEDSA-N 0 0 216.335 0.840 10 0 BCAERN CCN(CCOC)C(=O)[C@@]1(OC)CCOC1 ZINC000345427913 343914634 /nfs/dbraw/zinc/91/46/34/343914634.db2.gz FKLXGMUQAQSVLH-LLVKDONJSA-N 0 0 231.292 0.287 10 0 BCAERN O=C(N[C@@H]1CCCSC1)C1COC1 ZINC000135097950 343934302 /nfs/dbraw/zinc/93/43/02/343934302.db2.gz MYEOQAMOVADLDC-MRVPVSSYSA-N 0 0 201.291 0.645 10 0 BCAERN N[C@H]1SC[C@H](c2cccs2)CNC1=O ZINC000097973783 344042284 /nfs/dbraw/zinc/04/22/84/344042284.db2.gz NFAGMHYODNIGQP-SVRRBLITSA-N 0 0 228.342 0.980 10 0 BCAERN CCCc1[nH]nc(NN)c1C(=O)OCC ZINC000072416399 343951673 /nfs/dbraw/zinc/95/16/73/343951673.db2.gz SYDOSMXARBYFRC-UHFFFAOYSA-N 0 0 212.253 0.825 10 0 BCAERN CNC(=S)N1CCC[N@H+](C)C[C@@H]1C ZINC000234365557 343954158 /nfs/dbraw/zinc/95/41/58/343954158.db2.gz DZRPVHVWUZTCBE-QMMMGPOBSA-N 0 0 201.339 0.517 10 0 BCAERN CN1CCSC[C@H]1c1nc(=O)o[n-]1 ZINC000234363999 343954186 /nfs/dbraw/zinc/95/41/86/343954186.db2.gz HSYMXZLJCKPPGM-YFKPBYRVSA-N 0 0 201.251 0.083 10 0 BCAERN Nc1n[nH]c(=S)n1C1CCOCC1 ZINC000070881751 343956974 /nfs/dbraw/zinc/95/69/74/343956974.db2.gz KLDZNKLBXRZBRO-UHFFFAOYSA-N 0 0 200.267 0.874 10 0 BCAERN CNC(=O)c1c(N)nsc1N(C)C ZINC000234392652 343963536 /nfs/dbraw/zinc/96/35/36/343963536.db2.gz WAXYPNRNXUVESD-UHFFFAOYSA-N 0 0 200.267 0.151 10 0 BCAERN Cc1nnc(NC(=O)CC(N)=S)s1 ZINC000135190483 343964931 /nfs/dbraw/zinc/96/49/31/343964931.db2.gz PKFORIYHCACVCE-UHFFFAOYSA-N 0 0 216.291 0.461 10 0 BCAERN C[C@H]1C[C@@H](C(F)(F)F)n2nnnc2N1 ZINC000235714373 344064896 /nfs/dbraw/zinc/06/48/96/344064896.db2.gz VJLQUXZFLLAUSO-IMJSIDKUSA-N 0 0 207.159 0.981 10 0 BCAERN CC(C)NC(=O)Cn1nnnc1-c1ccncc1 ZINC000097234734 344102787 /nfs/dbraw/zinc/10/27/87/344102787.db2.gz VSYRQWWMOLSQFP-UHFFFAOYSA-N 0 0 246.274 0.260 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)[C@H]1[C@@H]2COC[C@@H]21 ZINC000395100353 344078719 /nfs/dbraw/zinc/07/87/19/344078719.db2.gz ZHHOGMWNLKULOS-PREPNJAASA-N 0 0 239.315 0.546 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCC[C@](O)(CO)C1 ZINC000313684459 344087607 /nfs/dbraw/zinc/08/76/07/344087607.db2.gz ROCGVMDMIKOROE-LSCVPOLPSA-N 0 0 239.315 0.378 10 0 BCAERN O=c1nc2c(Br)cccn2c(=O)[n-]1 ZINC000165878306 344170677 /nfs/dbraw/zinc/17/06/77/344170677.db2.gz GVMFKRWLULNBIR-UHFFFAOYSA-N 0 0 242.032 0.145 10 0 BCAERN C[C@@](N)(C(=O)c1cncnc1)C(F)(F)F ZINC000226698990 344140417 /nfs/dbraw/zinc/14/04/17/344140417.db2.gz GVCOLUUHGICDBG-SSDOTTSWSA-N 0 0 219.166 0.939 10 0 BCAERN Cc1nc(Cl)nc2c1NC(=O)C[S@@]2=O ZINC000235823044 344141067 /nfs/dbraw/zinc/14/10/67/344141067.db2.gz IQGFMOKFQJHXEV-AWEZNQCLSA-N 0 0 231.664 0.498 10 0 BCAERN CC(=O)N[C@H](C(=O)NCc1ccccc1)N(C)C ZINC000026489621 344145212 /nfs/dbraw/zinc/14/52/12/344145212.db2.gz ZCZMNZXYYPTYJM-LBPRGKRZSA-N 0 0 249.314 0.327 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cccnc2)C1 ZINC000309952272 344151101 /nfs/dbraw/zinc/15/11/01/344151101.db2.gz GRETVQPFJOBHPA-SNVBAGLBSA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CCO[C@@H]2C ZINC000234595085 344155205 /nfs/dbraw/zinc/15/52/05/344155205.db2.gz WEPSXKPXPPDXQD-NJUXHZRNSA-N 0 0 206.625 0.672 10 0 BCAERN COC1CC(C(=O)N2C[C@H](C)C[C@@H](O)C2)C1 ZINC000627694024 344207201 /nfs/dbraw/zinc/20/72/01/344207201.db2.gz IOKSCAYKXHSXJH-BZCXBAJXSA-N 0 0 227.304 0.641 10 0 BCAERN O=C1CCCC[C@H]1CN1CCS(=O)CC1 ZINC000060720328 344198561 /nfs/dbraw/zinc/19/85/61/344198561.db2.gz SMNSLWKIRVLYRM-JTQLQIEISA-N 0 0 229.345 0.810 10 0 BCAERN CC1(C)CN(C(=O)N2CCOCC2)CC[C@H]1O ZINC000310166455 344251344 /nfs/dbraw/zinc/25/13/44/344251344.db2.gz NKVAPKVJHPOATI-SNVBAGLBSA-N 0 0 242.319 0.531 10 0 BCAERN CO[C@H]1C[C@@H](NC(=S)NN)C1(C)C ZINC000234773899 344253184 /nfs/dbraw/zinc/25/31/84/344253184.db2.gz BHXLSDDJPXGWRC-RITPCOANSA-N 0 0 203.311 0.138 10 0 BCAERN CC(C)(O)C#Cc1c(N)ncnc1Cl ZINC000219135291 344266930 /nfs/dbraw/zinc/26/69/30/344266930.db2.gz BXZHAXYABKGTCK-UHFFFAOYSA-N 0 0 211.652 0.835 10 0 BCAERN CO[C@@H]1CCCC[C@]12NC(=S)NC2=O ZINC000234831004 344273980 /nfs/dbraw/zinc/27/39/80/344273980.db2.gz KBNPYJLUEIJYJF-MUWHJKNJSA-N 0 0 214.290 0.730 10 0 BCAERN CC[C@]1(c2ccc(N)cc2)CCC(=O)N(N)C1=O ZINC000027626968 344279034 /nfs/dbraw/zinc/27/90/34/344279034.db2.gz LGLFLGZVKJUCKG-CYBMUJFWSA-N 0 0 247.298 0.939 10 0 BCAERN OCc1ccnc(N2CC(n3cccn3)C2)c1 ZINC000641357671 362376597 /nfs/dbraw/zinc/37/65/97/362376597.db2.gz BTWZFSJALGVYAC-UHFFFAOYSA-N 0 0 230.271 0.832 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@H]1C ZINC000228189296 259374848 /nfs/dbraw/zinc/37/48/48/259374848.db2.gz RDIYWTXTWCOREL-BBBLOLIVSA-N 0 0 224.304 0.627 10 0 BCAERN O=C([C@@H]1CC(F)(F)CN1)N1C[C@@H]2COC[C@@H]2C1 ZINC000634774458 344293660 /nfs/dbraw/zinc/29/36/60/344293660.db2.gz SEYIMTZYITUCAH-YIZRAAEISA-N 0 0 246.257 0.088 10 0 BCAERN O=C(CCc1ccccc1)N[C@H]1CNC1=O ZINC000218589686 344241000 /nfs/dbraw/zinc/24/10/00/344241000.db2.gz SUBARZLBIADHMR-JTQLQIEISA-N 0 0 218.256 0.234 10 0 BCAERN C[C@@H](CO)N1CCN(c2cccccc2=O)CC1 ZINC000027992584 344323667 /nfs/dbraw/zinc/32/36/67/344323667.db2.gz PTAWEAVMAPVCPV-LBPRGKRZSA-N 0 0 248.326 0.550 10 0 BCAERN COC(=O)N1CCc2s[nH]c(=O)c2C1 ZINC000027996705 344323925 /nfs/dbraw/zinc/32/39/25/344323925.db2.gz HGQDVEAJENBUQK-UHFFFAOYSA-N 0 0 214.246 0.973 10 0 BCAERN CN(Cc1ncc[nH]1)C[C@H]1CN(C)CCO1 ZINC000600643323 344350046 /nfs/dbraw/zinc/35/00/46/344350046.db2.gz IXWUULYHVQKRSO-SNVBAGLBSA-N 0 0 224.308 0.172 10 0 BCAERN Nc1cc(N2CCC(CO)CC2)sn1 ZINC000236344412 344355539 /nfs/dbraw/zinc/35/55/39/344355539.db2.gz MURVAKCLDIRHIU-UHFFFAOYSA-N 0 0 213.306 0.934 10 0 BCAERN Nc1cc(N2CCC[C@H](CO)C2)sn1 ZINC000236346857 344356218 /nfs/dbraw/zinc/35/62/18/344356218.db2.gz BXLMRKFCHZCUIB-ZETCQYMHSA-N 0 0 213.306 0.934 10 0 BCAERN CNc1ccc(C)c(S(=O)(=O)NC)c1 ZINC000062796634 347047697 /nfs/dbraw/zinc/04/76/97/347047697.db2.gz GSHVXWOEDKBZCO-UHFFFAOYSA-N 0 0 214.290 0.945 10 0 BCAERN CC[C@]1(C(=O)N(C)[C@H](C)C(=O)[O-])CCC[NH2+]1 ZINC000215341645 344437088 /nfs/dbraw/zinc/43/70/88/344437088.db2.gz QJEHAYPQMQLFNF-LDYMZIIASA-N 0 0 228.292 0.450 10 0 BCAERN CCc1nnc([C@@H](C)S(C)(=O)=O)[nH]1 ZINC000167778222 347049584 /nfs/dbraw/zinc/04/95/84/347049584.db2.gz KEROICZSYQAMAC-RXMQYKEDSA-N 0 0 203.267 0.473 10 0 BCAERN C[C@H](Nc1ccnc(C#N)n1)[C@H]1CCCO1 ZINC000380701950 344433184 /nfs/dbraw/zinc/43/31/84/344433184.db2.gz LCDRZBHGFFJPSE-DTWKUNHWSA-N 0 0 218.260 0.750 10 0 BCAERN N#Cc1nccc(NCC[C@@H]2CCCO2)n1 ZINC000380707621 344434114 /nfs/dbraw/zinc/43/41/14/344434114.db2.gz MJPPTQFZWSEMRO-VIFPVBQESA-N 0 0 218.260 0.751 10 0 BCAERN NC1=NC(=O)N[C@H]1c1ncc(Cl)s1 ZINC000223344538 344400336 /nfs/dbraw/zinc/40/03/36/344400336.db2.gz GIOFRWYNFVWVSY-GSVOUGTGSA-N 0 0 216.653 0.918 10 0 BCAERN C[C@H](CO)[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000228237131 259375079 /nfs/dbraw/zinc/37/50/79/259375079.db2.gz AAXYCBZVQFXFRP-QCLAVDOMSA-N 0 0 215.293 0.545 10 0 BCAERN C[C@@H](c1nnc(C2CC2)[nH]1)S(C)(=O)=O ZINC000167779569 347051261 /nfs/dbraw/zinc/05/12/61/347051261.db2.gz VJDMHTJLBQRUKF-YFKPBYRVSA-N 0 0 215.278 0.788 10 0 BCAERN CO[C@@H](CSC[C@@H](O)CO)C1CC1 ZINC000400250943 344448231 /nfs/dbraw/zinc/44/82/31/344448231.db2.gz BZJICWLKTMDLID-IUCAKERBSA-N 0 0 206.307 0.498 10 0 BCAERN C[C@@H]([NH3+])CNc1nc[n-]c(=O)c1Br ZINC000166061884 344467726 /nfs/dbraw/zinc/46/77/26/344467726.db2.gz XKNALAWFKDXAAZ-SCSAIBSYSA-N 0 0 247.096 0.292 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(O)cc1C ZINC000044329862 344538659 /nfs/dbraw/zinc/53/86/59/344538659.db2.gz CBYXMOVGBHFPRO-JTQLQIEISA-N 0 0 209.245 0.743 10 0 BCAERN NC(=O)c1ccc([C@@H]2COCCN2)cc1 ZINC000238550522 344545482 /nfs/dbraw/zinc/54/54/82/344545482.db2.gz POKSUAXIFYGQHE-JTQLQIEISA-N 0 0 206.245 0.446 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@@H](O)C2)CCCS1 ZINC000127477717 344545873 /nfs/dbraw/zinc/54/58/73/344545873.db2.gz CLIAMCLZCDZYRE-SCZZXKLOSA-N 0 0 215.318 0.865 10 0 BCAERN O=c1[nH]ncn1C1CCC2(CC1)OCCO2 ZINC000230395744 344575742 /nfs/dbraw/zinc/57/57/42/344575742.db2.gz JLBXBAUJZGRDGP-UHFFFAOYSA-N 0 0 225.248 0.430 10 0 BCAERN CN(CC(F)(F)F)[C@@H]1COCC[C@@H]1O ZINC000044161462 344575743 /nfs/dbraw/zinc/57/57/43/344575743.db2.gz YKARJEMXFIUMRH-RQJHMYQMSA-N 0 0 213.199 0.630 10 0 BCAERN N[C@@H](CCO)C(=O)OCc1ccccc1 ZINC000048632377 344589992 /nfs/dbraw/zinc/58/99/92/344589992.db2.gz PIICDTONQLAGTM-JTQLQIEISA-N 0 0 209.245 0.440 10 0 BCAERN CCOC(=O)Cc1c(N)cncc1C#N ZINC000396058369 344592329 /nfs/dbraw/zinc/59/23/29/344592329.db2.gz OORUPWOJYSAWCE-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1cc(N)nc(C#N)c1 ZINC000396060063 344593000 /nfs/dbraw/zinc/59/30/00/344593000.db2.gz RGTJUBLJDFQNIM-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCC(=O)NC1)C1CC1 ZINC000047768485 344581647 /nfs/dbraw/zinc/58/16/47/344581647.db2.gz RIRYTMYXWNIYSX-APPZFPTMSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@H](Nc1ncc(N)s1)C(=O)N(C)C ZINC000226734088 344583247 /nfs/dbraw/zinc/58/32/47/344583247.db2.gz WICDQUNWMLDQBP-YFKPBYRVSA-N 0 0 214.294 0.614 10 0 BCAERN O=C(CN1CCOCC1=O)C1CCCC1 ZINC000158310583 344587175 /nfs/dbraw/zinc/58/71/75/344587175.db2.gz OCSZIBXYEYMDQF-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN COc1cc(OC)c(F)c(S(N)(=O)=O)c1 ZINC000396123480 344609561 /nfs/dbraw/zinc/60/95/61/344609561.db2.gz WOWKSTZKJAURNA-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN CCS(=O)(=O)CCn1ncc(N)c1C ZINC000070042982 537853773 /nfs/dbraw/zinc/85/37/73/537853773.db2.gz NDYBXLVRDVCONO-UHFFFAOYSA-N 0 0 217.294 0.208 10 0 BCAERN COC(=O)c1ccc(CO)c(C#N)c1F ZINC000396141511 344615928 /nfs/dbraw/zinc/61/59/28/344615928.db2.gz DWMVEKWKRADQFE-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1c(F)cc(C#N)cc1CO ZINC000396143033 344616657 /nfs/dbraw/zinc/61/66/57/344616657.db2.gz LEBJVFLGTKXKED-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN Cc1ccc([N+](=O)[O-])c(S(N)(=O)=O)c1F ZINC000396108900 344605145 /nfs/dbraw/zinc/60/51/45/344605145.db2.gz XMENKHQZQWLWRL-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN [NH3+][C@H]1CN(C[C@@H]2CCCCS2)C1=O ZINC000227627706 344680141 /nfs/dbraw/zinc/68/01/41/344680141.db2.gz XUIVIEBAULSUOO-YUMQZZPRSA-N 0 0 200.307 0.442 10 0 BCAERN CCS(=O)(=O)CCn1nc(N)cc1C ZINC000070043030 537854359 /nfs/dbraw/zinc/85/43/59/537854359.db2.gz QWCMCTYTZVZYKH-UHFFFAOYSA-N 0 0 217.294 0.208 10 0 BCAERN COC(=O)c1ccc(C#N)c(F)c1CO ZINC000396145617 344619274 /nfs/dbraw/zinc/61/92/74/344619274.db2.gz UFGNEKHXVQZGFR-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1c(C#N)ccc(F)c1CO ZINC000396146251 344619660 /nfs/dbraw/zinc/61/96/60/344619660.db2.gz VPZNMONOQYFCGK-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)Cc1ccc(N)c(C#N)c1N ZINC000396153746 344626179 /nfs/dbraw/zinc/62/61/79/344626179.db2.gz OGESHFQPXOLVGH-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN CCOC(=O)c1c(C#N)ccc(N)c1N ZINC000396154599 344626547 /nfs/dbraw/zinc/62/65/47/344626547.db2.gz OZHYBAPQWXPDIF-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1cc(C#N)cc(N)c1N ZINC000396156581 344627985 /nfs/dbraw/zinc/62/79/85/344627985.db2.gz SLOLDRFEVVQOLC-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1ccc(F)c(CO)c1C#N ZINC000396162438 344634821 /nfs/dbraw/zinc/63/48/21/344634821.db2.gz OQAKNNMMHQRANT-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN Cn1nc(C(C)(C)S(C)(=O)=O)[nH]c1=S ZINC000127740837 344640167 /nfs/dbraw/zinc/64/01/67/344640167.db2.gz OTYSPYSRMINESV-UHFFFAOYSA-N 0 0 235.334 0.384 10 0 BCAERN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000127774273 344648600 /nfs/dbraw/zinc/64/86/00/344648600.db2.gz LXTXPGUCDJZWDJ-KXUCPTDWSA-N 0 0 214.309 0.874 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@@H]1OC ZINC000300088905 344731893 /nfs/dbraw/zinc/73/18/93/344731893.db2.gz AMMQWFHXNUFJFI-ZGIVBDMPSA-N 0 0 239.315 0.905 10 0 BCAERN Cc1nnsc1[C@H](O)c1cnn(C)c1 ZINC000158741561 344737234 /nfs/dbraw/zinc/73/72/34/344737234.db2.gz AHCQUBJMKFYKSI-SSDOTTSWSA-N 0 0 210.262 0.662 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1C(=O)OC ZINC000135533697 344744112 /nfs/dbraw/zinc/74/41/12/344744112.db2.gz UVAKHGAJYKCYMP-ZETCQYMHSA-N 0 0 217.221 0.017 10 0 BCAERN Cc1c([C@@H]2NCCc3nc[nH]c32)cnn1C ZINC000400406967 537855064 /nfs/dbraw/zinc/85/50/64/537855064.db2.gz WMIUBCZXMASHMF-JTQLQIEISA-N 0 0 217.276 0.687 10 0 BCAERN CSC1CCC(NC(=S)NN)CC1 ZINC000235020870 344745463 /nfs/dbraw/zinc/74/54/63/344745463.db2.gz MHMSSEOOJKGDTQ-UHFFFAOYSA-N 0 0 219.379 0.998 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1cccnn1 ZINC000260048961 344704714 /nfs/dbraw/zinc/70/47/14/344704714.db2.gz PENFXDMEEZHGPB-JTQLQIEISA-N 0 0 249.270 0.644 10 0 BCAERN CO[C@H]1O[C@H](C)C[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000139796390 344716629 /nfs/dbraw/zinc/71/66/29/344716629.db2.gz MOUPLQPBQZMHGG-RDXMDHJPSA-N 0 0 246.259 0.631 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)CCCC(=O)OC ZINC000050065056 344718325 /nfs/dbraw/zinc/71/83/25/344718325.db2.gz HQSJSKURXMXEDZ-SECBINFHSA-N 0 0 231.292 0.823 10 0 BCAERN O=C(N[C@H]1CC2CCC1CC2)[C@H]1CNC(=O)C1 ZINC000310237696 259380485 /nfs/dbraw/zinc/38/04/85/259380485.db2.gz IBUAQDKYVZNFHA-LXKPXOPUSA-N 0 0 236.315 0.817 10 0 BCAERN CS(=O)(=O)CC(=O)Nc1nccc(Cl)n1 ZINC000235077832 344765085 /nfs/dbraw/zinc/76/50/85/344765085.db2.gz NUCQMKOXXWYEJI-UHFFFAOYSA-N 0 0 249.679 0.113 10 0 BCAERN CSC1(CN2CN[C@H](C)C2=O)CC1 ZINC000235060154 344754431 /nfs/dbraw/zinc/75/44/31/344754431.db2.gz IGUKOFROKRHGNL-SSDOTTSWSA-N 0 0 200.307 0.660 10 0 BCAERN CCc1nc(C)cn1C[C@](C)([NH3+])C(=O)[O-] ZINC000715103124 537862999 /nfs/dbraw/zinc/86/29/99/537862999.db2.gz DQWXYPHBMPKHTC-JTQLQIEISA-N 0 0 211.265 0.556 10 0 BCAERN Cc1ccc(NC(=O)Cn2cnc(N)n2)c(F)c1 ZINC000038038616 178730561 /nfs/dbraw/zinc/73/05/61/178730561.db2.gz PDVQNGYQAYSLKC-UHFFFAOYSA-N 0 0 249.249 0.947 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCOCCO ZINC000077370477 344817355 /nfs/dbraw/zinc/81/73/55/344817355.db2.gz BKOMXOIUJRFYTF-UWVGGRQHSA-N 0 0 203.282 0.105 10 0 BCAERN NS(=O)(=O)c1occc1-c1cnccn1 ZINC000675053334 537862880 /nfs/dbraw/zinc/86/28/80/537862880.db2.gz GHJYKXZFYPMSNY-UHFFFAOYSA-N 0 0 225.229 0.384 10 0 BCAERN Nc1c(Cl)ncn(C[C@@H]2CCCO2)c1=O ZINC000166266484 344834388 /nfs/dbraw/zinc/83/43/88/344834388.db2.gz RFXRTJRTRXKNFK-LURJTMIESA-N 0 0 229.667 0.658 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1cc(C)nc1C ZINC000715150655 537865654 /nfs/dbraw/zinc/86/56/54/537865654.db2.gz KHTKCNRSJPRRRH-JTQLQIEISA-N 0 0 211.265 0.390 10 0 BCAERN CCCOCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000300851063 537865104 /nfs/dbraw/zinc/86/51/04/537865104.db2.gz HUDNFOCQMFNXJY-UHFFFAOYSA-N 0 0 226.232 0.895 10 0 BCAERN CCc1nc(C)cn1CC[C@H]([NH3+])C(=O)[O-] ZINC000715103689 537863502 /nfs/dbraw/zinc/86/35/02/537863502.db2.gz JHCKFPXNUMEOKG-QMMMGPOBSA-N 0 0 211.265 0.556 10 0 BCAERN CCc1nc(C)cn1C[C@H]([NH2+]C)C(=O)[O-] ZINC000715105755 537863600 /nfs/dbraw/zinc/86/36/00/537863600.db2.gz VPFVDBYRPGNODJ-QMMMGPOBSA-N 0 0 211.265 0.427 10 0 BCAERN O=C([O-])c1ccc(N2CCC[NH2+]CC2)nc1 ZINC000003716223 344848941 /nfs/dbraw/zinc/84/89/41/344848941.db2.gz VLUOJYKVMJOBRE-UHFFFAOYSA-N 0 0 221.260 0.580 10 0 BCAERN CN[C@@H](Cn1cc(C)nc1C)C(=O)OC ZINC000715150465 537865946 /nfs/dbraw/zinc/86/59/46/537865946.db2.gz GKVOAXCPTJCZBL-VIFPVBQESA-N 0 0 211.265 0.261 10 0 BCAERN NN1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000033570024 344852024 /nfs/dbraw/zinc/85/20/24/344852024.db2.gz HUTKAUBQDCAGME-QMMMGPOBSA-N 0 0 205.217 0.023 10 0 BCAERN CS[C@@H]1CC[C@@H](N2CNCC2=O)C1 ZINC000235259621 344859764 /nfs/dbraw/zinc/85/97/64/344859764.db2.gz GWBIKTSJOOXXAB-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN CC(C)N(C)C(=O)N1CCSC[C@@H]1CO ZINC000336053569 534973178 /nfs/dbraw/zinc/97/31/78/534973178.db2.gz OCOUFQWJGLIMCV-VIFPVBQESA-N 0 0 232.349 0.856 10 0 BCAERN O=C(Nc1cnns1)[C@@H]1CSCN1 ZINC000166282581 344842118 /nfs/dbraw/zinc/84/21/18/344842118.db2.gz WWJJPFNKFPXKBS-BYPYZUCNSA-N 0 0 216.291 0.139 10 0 BCAERN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)cc1N ZINC000135738444 344875051 /nfs/dbraw/zinc/87/50/51/344875051.db2.gz QZWRZYCJXIDJBF-VIFPVBQESA-N 0 0 229.305 0.307 10 0 BCAERN Cc1cc(N)nn1CCS(=O)(=O)C(C)C ZINC000300907019 537869030 /nfs/dbraw/zinc/86/90/30/537869030.db2.gz RCTMQVGAOIHBEE-UHFFFAOYSA-N 0 0 231.321 0.597 10 0 BCAERN C[C@@H]1C[N@@H+](C2CCOCC2)C[C@H]1C(=O)[O-] ZINC000235333290 344887496 /nfs/dbraw/zinc/88/74/96/344887496.db2.gz ZLJIKMSMQCEJRS-PSASIEDQSA-N 0 0 213.277 0.818 10 0 BCAERN C[C@@H]1C[C@H](C(F)(F)F)n2nnnc2N1 ZINC000235396442 344900807 /nfs/dbraw/zinc/90/08/07/344900807.db2.gz VJLQUXZFLLAUSO-QWWZWVQMSA-N 0 0 207.159 0.981 10 0 BCAERN C[C@@H]1OCC[C@@]1(C)N1CCC(=O)CC1=O ZINC000235390701 344901508 /nfs/dbraw/zinc/90/15/08/344901508.db2.gz ZKRBFOXNRRHMPL-GZMMTYOYSA-N 0 0 211.261 0.745 10 0 BCAERN Cc1cn(CC(=O)N(C)C(C)C)nc1N ZINC000069760301 537871866 /nfs/dbraw/zinc/87/18/66/537871866.db2.gz WWMMWPGCLIMPAP-UHFFFAOYSA-N 0 0 210.281 0.641 10 0 BCAERN Cc1cccc(CN2CCC(=O)C2=O)n1 ZINC000051576579 349920643 /nfs/dbraw/zinc/92/06/43/349920643.db2.gz HAYLKOHUTURMIY-UHFFFAOYSA-N 0 0 204.229 0.691 10 0 BCAERN O=Cc1ccc(N2CCS(=O)(=O)CC2)s1 ZINC000070609267 537873939 /nfs/dbraw/zinc/87/39/39/537873939.db2.gz CDLMVWJFAAWTSM-UHFFFAOYSA-N 0 0 245.325 0.795 10 0 BCAERN C[C@H](O)CNc1nc(Cl)ncc1N ZINC000235524672 344932464 /nfs/dbraw/zinc/93/24/64/344932464.db2.gz YMDBZQQZVOYAQP-BYPYZUCNSA-N 0 0 202.645 0.505 10 0 BCAERN C[C@H](O)C(=O)[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000235543492 344937462 /nfs/dbraw/zinc/93/74/62/344937462.db2.gz KSFORSMXDWGIFL-XHNCKOQMSA-N 0 0 234.317 0.540 10 0 BCAERN C[C@H](CO)Nc1ncnc(N)c1Br ZINC000235462914 344920242 /nfs/dbraw/zinc/92/02/42/344920242.db2.gz DRBXFUGVGLWYPT-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN C[NH2+][C@H](CCn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704335 537880279 /nfs/dbraw/zinc/88/02/79/537880279.db2.gz RVSWDKVNZJOEQK-MRVPVSSYSA-N 0 0 231.683 0.908 10 0 BCAERN Clc1nc(Cl)nc(-n2cncn2)n1 ZINC000061519282 344955166 /nfs/dbraw/zinc/95/51/66/344955166.db2.gz HIECKPSBMITZMZ-UHFFFAOYSA-N 0 0 217.019 0.759 10 0 BCAERN O=C([O-])[C@@H]1CS[C@H]([C@H]2CCSC2)[NH2+]1 ZINC000224606043 344956015 /nfs/dbraw/zinc/95/60/15/344956015.db2.gz AXGHVULUVHTPRB-LYFYHCNISA-N 0 0 219.331 0.855 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1ccc(C)n1 ZINC000070686576 537878640 /nfs/dbraw/zinc/87/86/40/537878640.db2.gz RBBBWKYZKGVWGN-SNVBAGLBSA-N 0 0 211.265 0.472 10 0 BCAERN C[C@H](O)C[S@](=O)c1ccc(F)cc1N ZINC000235554593 344940333 /nfs/dbraw/zinc/94/03/33/344940333.db2.gz FRAMREGPCWURKF-MDAAJZPYSA-N 0 0 217.265 0.896 10 0 BCAERN COc1nc(Br)nc(OC)n1 ZINC000061452097 344941211 /nfs/dbraw/zinc/94/12/11/344941211.db2.gz OUFKZYIKTKMDOX-UHFFFAOYSA-N 0 0 220.026 0.651 10 0 BCAERN CO[C@H]1CCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000061591261 345011292 /nfs/dbraw/zinc/01/12/92/345011292.db2.gz VMZGYGJDPDXPBY-WDSKDSINSA-N 0 0 215.278 0.974 10 0 BCAERN CC[NH2+][C@@H](Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704471 537881099 /nfs/dbraw/zinc/88/10/99/537881099.db2.gz GFQLFKNAVPBDME-QMMMGPOBSA-N 0 0 231.683 0.908 10 0 BCAERN O=c1[nH][nH]c(=S)n1Cc1cccnc1 ZINC000061591514 345011817 /nfs/dbraw/zinc/01/18/17/345011817.db2.gz KIAAUAJHMYCBLJ-UHFFFAOYSA-N 0 0 208.246 0.677 10 0 BCAERN Nc1cn(C[C@@H]2CC[C@@H](C3CC3)O2)nn1 ZINC000715455235 537885330 /nfs/dbraw/zinc/88/53/30/537885330.db2.gz BFQMUPREMTYBIC-IUCAKERBSA-N 0 0 208.265 0.818 10 0 BCAERN CNc1c(N=O)c(=O)n(C)c(=S)n1C ZINC000238324472 345020393 /nfs/dbraw/zinc/02/03/93/345020393.db2.gz YFLAEUVCCLSZFD-UHFFFAOYSA-N 0 0 214.250 0.893 10 0 BCAERN COC(=O)c1nc(C)c(Cl)nc1N ZINC000238346245 345026419 /nfs/dbraw/zinc/02/64/19/345026419.db2.gz NIUOOXOTJKDWER-UHFFFAOYSA-N 0 0 201.613 0.807 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(F)c(O)c(F)c1 ZINC000044331777 345026507 /nfs/dbraw/zinc/02/65/07/345026507.db2.gz LGSSAULFHIPAEA-MRVPVSSYSA-N 0 0 231.198 0.713 10 0 BCAERN CCOC(=O)c1nnc2[nH]ccc2c1O ZINC000167152201 345031528 /nfs/dbraw/zinc/03/15/28/345031528.db2.gz VAJWSZRDGIUYSF-UHFFFAOYSA-N 0 0 207.189 0.840 10 0 BCAERN CC[C@@H](O)CCCNC(=O)[C@@]1(OC)CCOC1 ZINC000356313924 345034110 /nfs/dbraw/zinc/03/41/10/345034110.db2.gz YTRUHPFULZQRQL-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN Nc1ncn(C[C@@H]2CC[C@H](C3CC3)O2)n1 ZINC000715390658 537884246 /nfs/dbraw/zinc/88/42/46/537884246.db2.gz UDMHOEUNQOQUCD-DTWKUNHWSA-N 0 0 208.265 0.818 10 0 BCAERN Cc1cc(Cn2cc(N)cn2)c(C)nn1 ZINC000720569629 537884373 /nfs/dbraw/zinc/88/43/73/537884373.db2.gz LQRDRZGVXGXVHM-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN O=C1COC[C@H](c2cnccc2Cl)N1 ZINC000238508873 345064550 /nfs/dbraw/zinc/06/45/50/345064550.db2.gz AIXBGBANURVCBM-MRVPVSSYSA-N 0 0 212.636 0.923 10 0 BCAERN Cc1ccc(S(=O)(=O)N[C@@H](C)CO)c(N)c1 ZINC000035599747 178825319 /nfs/dbraw/zinc/82/53/19/178825319.db2.gz SAAOGRIKERFNAR-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN CC(C)(C)[C@H](O)CNS(=O)(=O)c1c[nH]cn1 ZINC000119110760 323083887 /nfs/dbraw/zinc/08/38/87/323083887.db2.gz MFHMEBPSLZHURM-SSDOTTSWSA-N 0 0 247.320 0.095 10 0 BCAERN NC(=O)c1nc(C(F)(F)F)cnc1N ZINC000238645460 345100827 /nfs/dbraw/zinc/10/08/27/345100827.db2.gz MHBZGKFJMRITHV-UHFFFAOYSA-N 0 0 206.127 0.177 10 0 BCAERN O=C1NCC[C@H]1Nc1cc(C2CC2)ncn1 ZINC000641656712 362581560 /nfs/dbraw/zinc/58/15/60/362581560.db2.gz IFIBHWUQGKWUJI-MRVPVSSYSA-N 0 0 218.260 0.654 10 0 BCAERN O=S(=O)(c1cccc(O)c1)N1CCC1 ZINC000238681321 345110740 /nfs/dbraw/zinc/11/07/40/345110740.db2.gz AGDDGKWDRHSIMG-UHFFFAOYSA-N 0 0 213.258 0.787 10 0 BCAERN C[N@@H+]1CCC[C@@H](Cn2nn[n-]c2=S)C1 ZINC000044538344 345112807 /nfs/dbraw/zinc/11/28/07/345112807.db2.gz CVSFELNGBAEPEP-SSDOTTSWSA-N 0 0 213.310 0.304 10 0 BCAERN Nc1cn(C[C@@H]2C[C@@H]3CCC[C@H]3O2)nn1 ZINC000720886475 537889809 /nfs/dbraw/zinc/88/98/09/537889809.db2.gz CCEJTGNQUYZMHB-XHNCKOQMSA-N 0 0 208.265 0.818 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCC[C@H]2O1 ZINC000720883067 537889993 /nfs/dbraw/zinc/88/99/93/537889993.db2.gz IGHPGHVAJPERCD-GJMOJQLCSA-N 0 0 205.279 0.233 10 0 BCAERN CCCc1cnn(C[C@@H](N)C(=O)OC)c1 ZINC000402076670 537890032 /nfs/dbraw/zinc/89/00/32/537890032.db2.gz VEMMREXKIGMDJD-SECBINFHSA-N 0 0 211.265 0.336 10 0 BCAERN CC(C)OC(=O)N[C@H](C)C(=O)N(C)C ZINC000127091129 345155753 /nfs/dbraw/zinc/15/57/53/345155753.db2.gz JAVCTEOPVQAXSF-SSDOTTSWSA-N 0 0 202.254 0.598 10 0 BCAERN Cc1c[nH]nc1NS(=O)(=O)C(C)C ZINC000157208150 345248716 /nfs/dbraw/zinc/24/87/16/345248716.db2.gz ARNVTPOCCRPDMA-UHFFFAOYSA-N 0 0 203.267 0.868 10 0 BCAERN OC[C@H](O)CSCCC[C@H]1CCOC1 ZINC000400616052 345276837 /nfs/dbraw/zinc/27/68/37/345276837.db2.gz KAUNPRIVPGJEKU-UWVGGRQHSA-N 0 0 220.334 0.890 10 0 BCAERN CNOC1(CC(=O)[O-])CC[NH+](C(C)C)CC1 ZINC000675054497 537895138 /nfs/dbraw/zinc/89/51/38/537895138.db2.gz NTRFJPITMARDEL-UHFFFAOYSA-N 0 0 230.308 0.855 10 0 BCAERN Cc1nnsc1[C@H](NN)c1ccoc1 ZINC000132927318 345352664 /nfs/dbraw/zinc/35/26/64/345352664.db2.gz MZIXNZPWDIBUFF-SSDOTTSWSA-N 0 0 210.262 0.992 10 0 BCAERN CCCOCC(=O)N[C@H]1CCO[C@@H]1C ZINC000158613484 345355274 /nfs/dbraw/zinc/35/52/74/345355274.db2.gz KWURGVXIPDXSRP-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)CCCF ZINC000133666908 345382900 /nfs/dbraw/zinc/38/29/00/345382900.db2.gz CHPJJUINJDWYSV-UHFFFAOYSA-N 0 0 225.285 0.491 10 0 BCAERN CSC(C)(C)CN1CC(=O)NC(=O)C1 ZINC000229138723 345440472 /nfs/dbraw/zinc/44/04/72/345440472.db2.gz NHVDPIMZEMEPMD-UHFFFAOYSA-N 0 0 216.306 0.086 10 0 BCAERN C[C@H](c1nccs1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000251272166 345492139 /nfs/dbraw/zinc/49/21/39/345492139.db2.gz OQVBMFMHJBXHCO-SFYZADRCSA-N 0 0 241.316 0.563 10 0 BCAERN Cc1[nH]nc(C(=O)NC[C@H]2CCC[C@H]2O)c1C ZINC000080975713 345457592 /nfs/dbraw/zinc/45/75/92/345457592.db2.gz LXQOWRCPCXSQSK-NXEZZACHSA-N 0 0 237.303 0.917 10 0 BCAERN Fc1cnc(Cl)nc1NCc1nc[nH]n1 ZINC000229261840 345468388 /nfs/dbraw/zinc/46/83/88/345468388.db2.gz ZCFHIMDVJWRJSM-UHFFFAOYSA-N 0 0 228.618 0.999 10 0 BCAERN CCOC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000070263730 345560124 /nfs/dbraw/zinc/56/01/24/345560124.db2.gz OMEDOUQYWYHFPR-VIFPVBQESA-N 0 0 214.265 0.743 10 0 BCAERN Cn1nccc1-c1nc(N)[nH]c(=S)n1 ZINC000137331708 345608349 /nfs/dbraw/zinc/60/83/49/345608349.db2.gz UCSAUTNSDQMIJA-UHFFFAOYSA-N 0 0 208.250 0.143 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)NCCO)o1 ZINC000042875968 178885627 /nfs/dbraw/zinc/88/56/27/178885627.db2.gz KPQITWDIEAQYNR-QMMMGPOBSA-N 0 0 212.249 0.941 10 0 BCAERN CCCCNC(=O)Cn1nc(N)cc1C ZINC000072338181 537902618 /nfs/dbraw/zinc/90/26/18/537902618.db2.gz JJDPFUYNUPJUTA-UHFFFAOYSA-N 0 0 210.281 0.690 10 0 BCAERN C[C@H]1CCN(c2nccc(N(C)C)n2)C[C@@H]1O ZINC000092977616 345650500 /nfs/dbraw/zinc/65/05/00/345650500.db2.gz BHOWXMSIYIFOJE-UWVGGRQHSA-N 0 0 236.319 0.750 10 0 BCAERN COCCOCCOCCc1ncc[nH]1 ZINC000114173053 345755722 /nfs/dbraw/zinc/75/57/22/345755722.db2.gz VLDATEPYZLZIJN-UHFFFAOYSA-N 0 0 214.265 0.632 10 0 BCAERN c1cc2c3c(c1)N(C1COC1)CCN3CC[NH2+]C2 ZINC000207709359 345758646 /nfs/dbraw/zinc/75/86/46/345758646.db2.gz HCLPZGGBCIQIDF-UHFFFAOYSA-N 0 0 245.326 0.815 10 0 BCAERN COc1ncc([C@H](O)c2cn[nH]c2)s1 ZINC000306200893 537912168 /nfs/dbraw/zinc/91/21/68/537912168.db2.gz MVFKQCMEKCFRLT-SSDOTTSWSA-N 0 0 211.246 0.957 10 0 BCAERN O=C1C2=NCCS[C@@H]2[C@@H]2CSCCN12 ZINC000033948455 345814056 /nfs/dbraw/zinc/81/40/56/345814056.db2.gz KZRVEKKDKHWZAP-POYBYMJQSA-N 0 0 228.342 0.500 10 0 BCAERN COC[C@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300395149 345814063 /nfs/dbraw/zinc/81/40/63/345814063.db2.gz UXKXRLAWARMIFY-JXUBOQSCSA-N 0 0 213.277 0.156 10 0 BCAERN O=C1OCc2c1ccc1c2CCO[C@@H]1CO ZINC000168532702 345819303 /nfs/dbraw/zinc/81/93/03/345819303.db2.gz DXVQSHAQXDCTOX-LLVKDONJSA-N 0 0 220.224 0.963 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCCCO1)C(N)=S ZINC000050963479 345765452 /nfs/dbraw/zinc/76/54/52/345765452.db2.gz PBAKMWAZOMKJIU-BQBZGAKWSA-N 0 0 216.306 0.346 10 0 BCAERN COC(=O)[C@]1(O)CCOc2ccccc21 ZINC000050974816 345767382 /nfs/dbraw/zinc/76/73/82/345767382.db2.gz FHOQBGMKXPRSQY-NSHDSACASA-N 0 0 208.213 0.830 10 0 BCAERN C[C@](O)(C[C@H]1CCNC1=O)C(F)(F)F ZINC000306207683 537910568 /nfs/dbraw/zinc/91/05/68/537910568.db2.gz ZBRDSVYSEAMELE-VDTYLAMSSA-N 0 0 211.183 0.826 10 0 BCAERN NOCc1cn(Cc2ccccc2)nn1 ZINC000116917261 537911224 /nfs/dbraw/zinc/91/12/24/537911224.db2.gz IWWMLRDVOOCHAH-UHFFFAOYSA-N 0 0 204.233 0.717 10 0 BCAERN COC(=O)/C(NC=O)=C(\C)C(F)(F)F ZINC000139439373 345796863 /nfs/dbraw/zinc/79/68/63/345796863.db2.gz FULHLXODPXRDMG-PLNGDYQASA-N 0 0 211.139 0.742 10 0 BCAERN Cn1ccc(C(=O)CN2CC[C@H](O)C2)c1 ZINC000061710924 345843720 /nfs/dbraw/zinc/84/37/20/345843720.db2.gz ZCCFXPBFQXJXQD-JTQLQIEISA-N 0 0 208.261 0.274 10 0 BCAERN COC(=O)C(C)(C)[C@H]1CCC(=O)CO1 ZINC000215621537 345848089 /nfs/dbraw/zinc/84/80/89/345848089.db2.gz QASAFFOTOSOSFE-MRVPVSSYSA-N 0 0 200.234 0.934 10 0 BCAERN COC(=O)C(C(=O)OC)c1ccc(N)cc1F ZINC000219094195 345856826 /nfs/dbraw/zinc/85/68/26/345856826.db2.gz PGXHQQXJPJIRLJ-UHFFFAOYSA-N 0 0 241.218 0.838 10 0 BCAERN Cc1ccc(N2CCN(CC(N)=O)CC2)c(N)c1 ZINC000141172268 345859476 /nfs/dbraw/zinc/85/94/76/345859476.db2.gz QUYRPJIUYRWBRZ-UHFFFAOYSA-N 0 0 248.330 0.185 10 0 BCAERN O[C@@H]1CO[C@@H](Sc2ccccc2)[C@@H](O)[C@H]1O ZINC000169640224 345861872 /nfs/dbraw/zinc/86/18/72/345861872.db2.gz XLPYNUBZTOGBGH-RCWTZXSCSA-N 0 0 242.296 0.218 10 0 BCAERN OCc1cc(CO)n([C@H]2CCCCO2)n1 ZINC000136882311 345824527 /nfs/dbraw/zinc/82/45/27/345824527.db2.gz JQFJKFQZAXJFHH-SNVBAGLBSA-N 0 0 212.249 0.567 10 0 BCAERN COC(=O)C(=O)[C@@]1(O)CCCC[C@@H]1C ZINC000142454578 345862945 /nfs/dbraw/zinc/86/29/45/345862945.db2.gz UBBPCKSQULAWDU-OIBJUYFYSA-N 0 0 200.234 0.670 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@]12COCC2(C)C ZINC000306188242 537912785 /nfs/dbraw/zinc/91/27/85/537912785.db2.gz UNBCDFCYDQTXQC-DTWKUNHWSA-N 0 0 220.652 0.920 10 0 BCAERN CCOc1nn(-c2cnccn2)c(N)c1C ZINC000221091015 345863036 /nfs/dbraw/zinc/86/30/36/345863036.db2.gz ZQKANLRNUZYZCB-UHFFFAOYSA-N 0 0 219.248 0.952 10 0 BCAERN COC(=O)N[C@H]1C=C[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]21 ZINC000034614711 345837749 /nfs/dbraw/zinc/83/77/49/345837749.db2.gz XVENAHYKOLIPGQ-KDXUFGMBSA-N 0 0 243.259 0.162 10 0 BCAERN CSCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000307592241 345841031 /nfs/dbraw/zinc/84/10/31/345841031.db2.gz CYGZGCOMLYDBPI-YUMQZZPRSA-N 0 0 203.307 0.769 10 0 BCAERN COC(=O)/C=C/C(=O)OC[C@@H](C)[NH+](C)C ZINC000143551083 345865949 /nfs/dbraw/zinc/86/59/49/345865949.db2.gz KSXRKBMKLRCRMC-HQZHTGGTSA-N 0 0 215.249 0.209 10 0 BCAERN CCOC(=O)C[C@@H]1O[C@@H](C=O)C[C@H]1C ZINC000142249943 345866911 /nfs/dbraw/zinc/86/69/11/345866911.db2.gz NRDAXDYMMWQPSS-HLTSFMKQSA-N 0 0 200.234 0.932 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12COCC2(C)C ZINC000306749357 537916843 /nfs/dbraw/zinc/91/68/43/537916843.db2.gz HVAKQZYJFVWXNS-UWVGGRQHSA-N 0 0 200.234 0.744 10 0 BCAERN C[NH2+][C@@](C)(C[C@H](C)n1cccn1)C(=O)[O-] ZINC000082800447 537923420 /nfs/dbraw/zinc/92/34/20/537923420.db2.gz DNQNCYFMRWABAB-WPRPVWTQSA-N 0 0 211.265 0.897 10 0 BCAERN NC(=S)c1ncn(C[C@@H]2CCCO2)n1 ZINC000061843340 345959204 /nfs/dbraw/zinc/95/92/04/345959204.db2.gz BRQZJWQXKOTUKJ-LURJTMIESA-N 0 0 212.278 0.091 10 0 BCAERN Cc1nnccc1C(=O)N1CC=CCN1 ZINC000628222933 345962696 /nfs/dbraw/zinc/96/26/96/345962696.db2.gz LGJAFSZYLDAKTM-UHFFFAOYSA-N 0 0 204.233 0.302 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12C[C@@H](C)O[C@H]2C ZINC000307507504 537923963 /nfs/dbraw/zinc/92/39/63/537923963.db2.gz ZNHZNGYMWZTECA-VEVYYDQMSA-N 0 0 200.234 0.884 10 0 BCAERN Cc1cnn([C@@H](C)C[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000082800513 537924454 /nfs/dbraw/zinc/92/44/54/537924454.db2.gz ORCDMGVMEDBJLN-WCBMZHEXSA-N 0 0 211.265 0.945 10 0 BCAERN C=CS(=O)(=O)c1ncnc(C)c1F ZINC000235851523 345949066 /nfs/dbraw/zinc/94/90/66/345949066.db2.gz DQEPGVATXMXVBU-UHFFFAOYSA-N 0 0 202.210 0.841 10 0 BCAERN COCC1(CC(=O)N2CC=CCN2)CC1 ZINC000628219336 345950312 /nfs/dbraw/zinc/95/03/12/345950312.db2.gz JMRWOTGQGFBQIP-UHFFFAOYSA-N 0 0 210.277 0.706 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)nn1C ZINC000620885103 345951182 /nfs/dbraw/zinc/95/11/82/345951182.db2.gz ADSXNZRPFZVSKV-UHFFFAOYSA-N 0 0 223.276 0.229 10 0 BCAERN Nc1nn(CC2CS(=O)(=O)C2)cc1Cl ZINC000722772609 537931407 /nfs/dbraw/zinc/93/14/07/537931407.db2.gz YKXWFVQHZNFLIE-UHFFFAOYSA-N 0 0 235.696 0.163 10 0 BCAERN NC(=O)[C@H](O)c1cccc(Br)n1 ZINC000147521596 346026724 /nfs/dbraw/zinc/02/67/24/346026724.db2.gz VXKMBRIZMACFKH-ZCFIWIBFSA-N 0 0 231.049 0.363 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@H](OC)C1 ZINC000171541463 346034857 /nfs/dbraw/zinc/03/48/57/346034857.db2.gz DEFDRIVJRNKCJX-NXEZZACHSA-N 0 0 215.293 0.906 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)c2ncc[nH]2)CCOC1 ZINC000401664320 323106500 /nfs/dbraw/zinc/10/65/00/323106500.db2.gz WHGSWTYNROYPAL-KCJUWKMLSA-N 0 0 239.275 0.392 10 0 BCAERN COC(=O)Cc1cn2c(cccc2N)n1 ZINC000096321250 346112873 /nfs/dbraw/zinc/11/28/73/346112873.db2.gz OITDNVBKSVOTQO-UHFFFAOYSA-N 0 0 205.217 0.632 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cncc(F)c1 ZINC000669375601 537954230 /nfs/dbraw/zinc/95/42/30/537954230.db2.gz OLQYJCJENDZESP-ZCFIWIBFSA-N 0 0 218.253 0.831 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)N1CC=CCN1 ZINC000628226597 346173364 /nfs/dbraw/zinc/17/33/64/346173364.db2.gz VKIDUPZNQYTTNH-UHFFFAOYSA-N 0 0 234.303 0.482 10 0 BCAERN O=C(CCc1cccnc1)N1CC=CCN1 ZINC000628226508 346173503 /nfs/dbraw/zinc/17/35/03/346173503.db2.gz QOHVJCDYTQXGDA-UHFFFAOYSA-N 0 0 217.272 0.917 10 0 BCAERN COc1ccc(C(=O)N2CC=CCN2)cn1 ZINC000628226663 346173555 /nfs/dbraw/zinc/17/35/55/346173555.db2.gz YLPBCUMAAHBBMZ-UHFFFAOYSA-N 0 0 219.244 0.607 10 0 BCAERN Cc1nn(C)c(C)c1CCC(=O)N1CC=CCN1 ZINC000628226624 346173620 /nfs/dbraw/zinc/17/36/20/346173620.db2.gz WQIRBVYNOINOAB-UHFFFAOYSA-N 0 0 248.330 0.873 10 0 BCAERN O=C(CN1CCCCCC1=O)N1CC=CCN1 ZINC000628226789 346174403 /nfs/dbraw/zinc/17/44/03/346174403.db2.gz DPGAASRMJIUUAU-UHFFFAOYSA-N 0 0 237.303 0.292 10 0 BCAERN Cc1ncc(C2N=NC(=S)N2N)s1 ZINC000235962660 346176103 /nfs/dbraw/zinc/17/61/03/346176103.db2.gz HEEDFIBUHSRENL-UHFFFAOYSA-N 0 0 213.291 0.713 10 0 BCAERN O=C(CCn1ccccc1=O)N1CC=CCN1 ZINC000628225493 346176602 /nfs/dbraw/zinc/17/66/02/346176602.db2.gz BMXUEBXTIATKGF-UHFFFAOYSA-N 0 0 233.271 0.141 10 0 BCAERN O=C(CC[C@H]1CCCO1)N1CC=CCN1 ZINC000628225644 346177038 /nfs/dbraw/zinc/17/70/38/346177038.db2.gz IXBJQIFRZSJWPD-SNVBAGLBSA-N 0 0 210.277 0.849 10 0 BCAERN CCn1cc(-c2cnn(CCO)c2N)cn1 ZINC000675054636 537951841 /nfs/dbraw/zinc/95/18/41/537951841.db2.gz IJCFRWPKKWMLEY-UHFFFAOYSA-N 0 0 221.264 0.341 10 0 BCAERN NS(=O)(=O)C[C@]12CCC[C@H]1OCC2 ZINC000669374782 537952092 /nfs/dbraw/zinc/95/20/92/537952092.db2.gz AFUGHTJRDDIJAC-HTQZYQBOSA-N 0 0 205.279 0.234 10 0 BCAERN CNS(=O)(=O)[C@@H]1COc2ccccc2C1 ZINC000669375031 537952168 /nfs/dbraw/zinc/95/21/68/537952168.db2.gz CVKLXGSRLUDDPD-VIFPVBQESA-N 0 0 227.285 0.539 10 0 BCAERN CCOC(=O)N1CCC[C@@H](c2nnn[n-]2)C1 ZINC000034117177 346199061 /nfs/dbraw/zinc/19/90/61/346199061.db2.gz WQNYOEOREWZPNE-SSDOTTSWSA-N 0 0 225.252 0.536 10 0 BCAERN CNS(=O)(=O)[C@H]1CCCC12CCOCC2 ZINC000669375478 537956509 /nfs/dbraw/zinc/95/65/09/537956509.db2.gz LLSMRBRVMBZFDT-VIFPVBQESA-N 0 0 233.333 0.885 10 0 BCAERN C[C@@H](NN)c1c(Br)cnn1C ZINC000167156030 346205705 /nfs/dbraw/zinc/20/57/05/346205705.db2.gz PEMACUFXLRLZGZ-SCSAIBSYSA-N 0 0 219.086 0.707 10 0 BCAERN NC(=O)CCNc1ncc(N)cc1Cl ZINC000236205924 346209890 /nfs/dbraw/zinc/20/98/90/346209890.db2.gz KDTIUXAXVNVPIU-UHFFFAOYSA-N 0 0 214.656 0.605 10 0 BCAERN Cn1nnc(Br)c1[C@@]1(O)CCOC1 ZINC000236127215 346193859 /nfs/dbraw/zinc/19/38/59/346193859.db2.gz DOBJGXYOHMQDFB-SSDOTTSWSA-N 0 0 248.080 0.186 10 0 BCAERN Cn1nnc(CC(=O)[C@H]2CSCCS2)n1 ZINC000236119432 346196908 /nfs/dbraw/zinc/19/69/08/346196908.db2.gz VFBWNDKASWHTAP-SSDOTTSWSA-N 0 0 244.345 0.170 10 0 BCAERN Cn1cnc(CNc2ccnc(F)c2)n1 ZINC000236146136 346197235 /nfs/dbraw/zinc/19/72/35/346197235.db2.gz OJBYOVZSJDZVIG-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN Nc1nccnc1SCc1ncon1 ZINC000236356239 346228609 /nfs/dbraw/zinc/22/86/09/346228609.db2.gz KSGWPBHNMDOZGK-UHFFFAOYSA-N 0 0 209.234 0.734 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1 ZINC000669375626 537957560 /nfs/dbraw/zinc/95/75/60/537957560.db2.gz OXMQBAKVQYRKFY-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CCCC[C@H]1O ZINC000052004386 346229478 /nfs/dbraw/zinc/22/94/78/346229478.db2.gz QGXHEDKYOQKMIX-DTWKUNHWSA-N 0 0 221.322 0.619 10 0 BCAERN CC(C)C[C@H]1COC[C@H]1S(N)(=O)=O ZINC000669375791 537957788 /nfs/dbraw/zinc/95/77/88/537957788.db2.gz UWEULXNSAHTXSM-JGVFFNPUSA-N 0 0 207.295 0.336 10 0 BCAERN Nc1ncnc(SCCO)c1Cl ZINC000236361657 346232577 /nfs/dbraw/zinc/23/25/77/346232577.db2.gz OKZWWUURDREZOM-UHFFFAOYSA-N 0 0 205.670 0.797 10 0 BCAERN C[C@H](Cc1cccs1)S(N)(=O)=O ZINC000669375819 537957884 /nfs/dbraw/zinc/95/78/84/537957884.db2.gz VTAOUDVFRMFUEY-ZCFIWIBFSA-N 0 0 205.304 0.968 10 0 BCAERN Nc1cnc(NC[C@H](O)C(F)F)cn1 ZINC000236368597 346233182 /nfs/dbraw/zinc/23/31/82/346233182.db2.gz YHGCTBYIAACDMP-BYPYZUCNSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1ncnc(OC2COC2)c1Cl ZINC000236395882 346235172 /nfs/dbraw/zinc/23/51/72/346235172.db2.gz GLWAELDWOUPRDT-UHFFFAOYSA-N 0 0 201.613 0.490 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)c(F)c1 ZINC000669375666 537958460 /nfs/dbraw/zinc/95/84/60/537958460.db2.gz QCPKFNSDQNOLEV-UHFFFAOYSA-N 0 0 233.264 0.884 10 0 BCAERN O=Cc1cn(Cc2cncc(F)c2)nn1 ZINC000236266241 346218133 /nfs/dbraw/zinc/21/81/33/346218133.db2.gz JZNXFLKBCHYTQP-UHFFFAOYSA-N 0 0 206.180 0.673 10 0 BCAERN C[C@@H](Cc1cccs1)S(N)(=O)=O ZINC000669375818 537958502 /nfs/dbraw/zinc/95/85/02/537958502.db2.gz VTAOUDVFRMFUEY-LURJTMIESA-N 0 0 205.304 0.968 10 0 BCAERN CNS(=O)(=O)Cc1ccc2c(c1)CCN2C ZINC000669375836 537958735 /nfs/dbraw/zinc/95/87/35/537958735.db2.gz WBDPMCARHXFAIX-UHFFFAOYSA-N 0 0 240.328 0.728 10 0 BCAERN O=S1(=O)CC[C@H]([C@H]2CCCC[C@@H]2O)C1 ZINC000221590933 346224869 /nfs/dbraw/zinc/22/48/69/346224869.db2.gz VQWBARHGDIEQBI-AEJSXWLSSA-N 0 0 218.318 0.972 10 0 BCAERN Cc1cccc(C(=O)N2CCNC(=O)C2)c1N ZINC000021960270 179009510 /nfs/dbraw/zinc/00/95/10/179009510.db2.gz OCJRMHFRWGSBAS-UHFFFAOYSA-N 0 0 233.271 0.149 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCCOC1)C(N)=S ZINC000062235466 346225449 /nfs/dbraw/zinc/22/54/49/346225449.db2.gz RPOTZESMHFSNHI-RQJHMYQMSA-N 0 0 216.306 0.204 10 0 BCAERN O=C1CCOC[C@H]1[C@H]1CCS(=O)(=O)C1 ZINC000236414452 346237974 /nfs/dbraw/zinc/23/79/74/346237974.db2.gz LUQMAOPTBGBMAH-YUMQZZPRSA-N 0 0 218.274 0.027 10 0 BCAERN O=C1CCOC[C@H]1CCN1CCOCC1 ZINC000236413981 346238022 /nfs/dbraw/zinc/23/80/22/346238022.db2.gz AWQZXFPZTBTRDO-SNVBAGLBSA-N 0 0 213.277 0.314 10 0 BCAERN Cc1cccc(C(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)[O-])n1 ZINC000082098551 179012937 /nfs/dbraw/zinc/01/29/37/179012937.db2.gz APVDRUQDLKSSKL-WPRPVWTQSA-N 0 0 249.270 0.016 10 0 BCAERN COC(=O)c1ncn(C2CCOCC2)n1 ZINC000167426106 346247382 /nfs/dbraw/zinc/24/73/82/346247382.db2.gz ADICIHKBYGZRPD-UHFFFAOYSA-N 0 0 211.221 0.416 10 0 BCAERN CNS(=O)(=O)[C@@H]1CC[C@H]2COCC[C@H]2C1 ZINC000669376583 537960623 /nfs/dbraw/zinc/96/06/23/537960623.db2.gz ZCDJQRSARFZHEG-LPEHRKFASA-N 0 0 233.333 0.741 10 0 BCAERN NS(=O)(=O)Nc1ccc(Cl)c(O)c1 ZINC000167501094 346255448 /nfs/dbraw/zinc/25/54/48/346255448.db2.gz WNGLGKOHLJGCQB-UHFFFAOYSA-N 0 0 222.653 0.661 10 0 BCAERN NS(=O)(=O)N1CC[C@@H](O)c2ccccc21 ZINC000167505166 346256281 /nfs/dbraw/zinc/25/62/81/346256281.db2.gz JMHROUDLACYZDW-SECBINFHSA-N 0 0 228.273 0.134 10 0 BCAERN CCS(=O)(=O)NN=C1CCS[C@H]1C ZINC000378922993 346275493 /nfs/dbraw/zinc/27/54/93/346275493.db2.gz QGCSIJYIKALMPO-LURJTMIESA-N 0 0 222.335 0.807 10 0 BCAERN Cc1cccc(C(=O)N[C@@H](C)CO)c1N ZINC000035599186 179021617 /nfs/dbraw/zinc/02/16/17/179021617.db2.gz QQHCHGKXNNCVHZ-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN COC(=O)CC(=O)[C@@H](N)c1ccc(F)cc1 ZINC000669376764 537962557 /nfs/dbraw/zinc/96/25/57/537962557.db2.gz OWPQBBSFKASNQL-NSHDSACASA-N 0 0 225.219 0.958 10 0 BCAERN N#Cc1cc(C(N)=O)cc(OC(F)(F)F)n1 ZINC000390676352 346298404 /nfs/dbraw/zinc/29/84/04/346298404.db2.gz VOOATVBGUHBYCX-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1cccs1 ZINC000402756733 346300284 /nfs/dbraw/zinc/30/02/84/346300284.db2.gz CNAOPCDEYXDVSI-IYSWYEEDSA-N 0 0 203.288 0.893 10 0 BCAERN CCOC(=O)[C@H](C)C(=O)[C@H]1CCOC1 ZINC000308564547 537965449 /nfs/dbraw/zinc/96/54/49/537965449.db2.gz XSEQXTUBEGWEJS-SFYZADRCSA-N 0 0 200.234 0.791 10 0 BCAERN C[C@@H]1OCC[C@H]1N(C)CC(F)(F)CN ZINC000308590159 537965499 /nfs/dbraw/zinc/96/54/99/537965499.db2.gz UUYWJAVRWMFETL-JGVFFNPUSA-N 0 0 208.252 0.690 10 0 BCAERN O=C(N[C@H]1CNC(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300697612 346318814 /nfs/dbraw/zinc/31/88/14/346318814.db2.gz LAXMGMDWCONYOG-BZNPZCIMSA-N 0 0 208.261 0.037 10 0 BCAERN Cc1cccc(CCN2CCNCC2=O)c1 ZINC000070936853 179056848 /nfs/dbraw/zinc/05/68/48/179056848.db2.gz XFTSNTUSRKCHJA-UHFFFAOYSA-N 0 0 218.300 0.969 10 0 BCAERN Cn1ccnc1CN1CC[C@@H](CCO)C1 ZINC000161605130 346341847 /nfs/dbraw/zinc/34/18/47/346341847.db2.gz ZUYFHEPEJYVAON-JTQLQIEISA-N 0 0 209.293 0.624 10 0 BCAERN Cn1nc(Cc2csc(N)n2)nc1N ZINC000128295853 346377217 /nfs/dbraw/zinc/37/72/17/346377217.db2.gz ZWRQADWEXIRCPJ-UHFFFAOYSA-N 0 0 210.266 0.027 10 0 BCAERN NS(=O)(=O)Nc1ccnc(Cl)c1 ZINC000158637843 346399084 /nfs/dbraw/zinc/39/90/84/346399084.db2.gz VRUZNFPUQDJQFR-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN COC(=O)[C@@H]1CO[C@@]2(CCO[C@H](C)C2)N1 ZINC000669379241 537977147 /nfs/dbraw/zinc/97/71/47/537977147.db2.gz AQXIIRMJSYAHOR-KHQFGBGNSA-N 0 0 215.249 0.043 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@]2(CCO[C@H](C)C2)N1 ZINC000669379255 537977480 /nfs/dbraw/zinc/97/74/80/537977480.db2.gz ARUDFFFRRYYOHP-YWVKMMECSA-N 0 0 229.276 0.433 10 0 BCAERN COC(=O)C(=O)N1CCC[C@H]1[C@@H]1CCCCO1 ZINC000725241304 537979769 /nfs/dbraw/zinc/97/97/69/537979769.db2.gz JUMRHPNRQWNNOM-UWVGGRQHSA-N 0 0 241.287 0.720 10 0 BCAERN CCC[C@H](C)C(=O)NCC[C@@H](O)CO ZINC000725241968 537980380 /nfs/dbraw/zinc/98/03/80/537980380.db2.gz YDQABEDBSPWIMK-DTWKUNHWSA-N 0 0 203.282 0.282 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000160547099 346457517 /nfs/dbraw/zinc/45/75/17/346457517.db2.gz KXELJTMGMOLFDI-HLTSFMKQSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1cccc(CNCc2cn(C)nn2)n1 ZINC000054861138 179095113 /nfs/dbraw/zinc/09/51/13/179095113.db2.gz IEKJKBQFEFVWTD-UHFFFAOYSA-N 0 0 217.276 0.808 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@](C)(O)C2CC2)O1 ZINC000393810703 259389866 /nfs/dbraw/zinc/38/98/66/259389866.db2.gz UTGSWCWVWHSVHG-QRTLGDNMSA-N 0 0 227.304 0.831 10 0 BCAERN Cc1cccc(CN[C@H]2CCS(=O)(=O)C2)n1 ZINC000051575769 179101988 /nfs/dbraw/zinc/10/19/88/179101988.db2.gz KWYCZYZJMAEVAA-NSHDSACASA-N 0 0 240.328 0.667 10 0 BCAERN NN=c1[nH]ncc2c1ncn2C1CCC1 ZINC000725242327 537983615 /nfs/dbraw/zinc/98/36/15/537983615.db2.gz UYWWOCCWVVZPRD-UHFFFAOYSA-N 0 0 204.237 0.837 10 0 BCAERN CC(C)(Br)C(=O)NC1COC1 ZINC000162825991 346539291 /nfs/dbraw/zinc/53/92/91/346539291.db2.gz YEVODHNCDQYXDE-UHFFFAOYSA-N 0 0 222.082 0.675 10 0 BCAERN C[C@@H](CO)Sc1nc(N)nc(Cl)n1 ZINC000162929829 346542787 /nfs/dbraw/zinc/54/27/87/346542787.db2.gz WEDABFKQMDADIC-VKHMYHEASA-N 0 0 220.685 0.580 10 0 BCAERN CC[C@H]([C@@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725242069 537984389 /nfs/dbraw/zinc/98/43/89/537984389.db2.gz DDEAJJBKXJWRMS-VXNVDRBHSA-N 0 0 232.305 0.619 10 0 BCAERN CC(=O)CCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000201877921 346577318 /nfs/dbraw/zinc/57/73/18/346577318.db2.gz VBFKAJHEXRCJTJ-UWVGGRQHSA-N 0 0 213.277 0.991 10 0 BCAERN NS(=O)(=O)Nc1cccc2n[nH]cc21 ZINC000163932041 346583544 /nfs/dbraw/zinc/58/35/44/346583544.db2.gz ZNQUIHWGWJEHAY-UHFFFAOYSA-N 0 0 212.234 0.178 10 0 BCAERN CN(c1ccccc1F)S(N)(=O)=O ZINC000163933070 346583563 /nfs/dbraw/zinc/58/35/63/346583563.db2.gz QNZVPEVIAHHBFB-UHFFFAOYSA-N 0 0 204.226 0.465 10 0 BCAERN NS(=O)(=O)Nc1ccc2c[nH]nc2c1 ZINC000163930419 346583608 /nfs/dbraw/zinc/58/36/08/346583608.db2.gz SJJYEZVBDRQAOT-UHFFFAOYSA-N 0 0 212.234 0.178 10 0 BCAERN COc1ccc(NS(N)(=O)=O)cc1Cl ZINC000163936354 346584299 /nfs/dbraw/zinc/58/42/99/346584299.db2.gz FWXQCBXKIIQJGC-UHFFFAOYSA-N 0 0 236.680 0.964 10 0 BCAERN NC(=O)CNc1cc(Cl)nnc1Cl ZINC000149208122 346593268 /nfs/dbraw/zinc/59/32/68/346593268.db2.gz RSWHJNRENQSSKL-UHFFFAOYSA-N 0 0 221.047 0.681 10 0 BCAERN C[C@@H](NC(=S)NC1CCCC1)C(N)=O ZINC000164198478 346595580 /nfs/dbraw/zinc/59/55/80/346595580.db2.gz FVIVIMYMJHPXGS-ZCFIWIBFSA-N 0 0 215.322 0.267 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ccc(F)cn2)c1 ZINC000725242312 537984115 /nfs/dbraw/zinc/98/41/15/537984115.db2.gz SXGHHIDVIIHSBO-UHFFFAOYSA-N 0 0 241.247 0.810 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1Cc2c[nH]nc2C1 ZINC000381847378 346610526 /nfs/dbraw/zinc/61/05/26/346610526.db2.gz DSSZGKLXNNHYPR-XCBNKYQSSA-N 0 0 221.260 0.677 10 0 BCAERN CC(C)S(=O)(=O)NC1CCS(=O)CC1 ZINC000164744870 346622398 /nfs/dbraw/zinc/62/23/98/346622398.db2.gz LIIVNOMKOSEYOU-UHFFFAOYSA-N 0 0 239.362 0.225 10 0 BCAERN CC1(C(=O)NC[C@@H](N)C(F)(F)F)CC1 ZINC000669380059 537984202 /nfs/dbraw/zinc/98/42/02/537984202.db2.gz HEERTFSHJHGOGJ-RXMQYKEDSA-N 0 0 210.199 0.792 10 0 BCAERN Cc1cccc(N)c1NC(=O)CN(C)CCO ZINC000037899174 179119696 /nfs/dbraw/zinc/11/96/96/179119696.db2.gz LKDSDBBWQSVXJC-UHFFFAOYSA-N 0 0 237.303 0.440 10 0 BCAERN N[C@@H](CNC(=O)[C@H]1CCOC1)C(F)(F)F ZINC000669380113 537984778 /nfs/dbraw/zinc/98/47/78/537984778.db2.gz JMAGNHRQBKXTPJ-WDSKDSINSA-N 0 0 226.198 0.029 10 0 BCAERN Cc1cccc(NC(=O)CN[C@H](C)C(N)=O)c1 ZINC000035794804 179129268 /nfs/dbraw/zinc/12/92/68/179129268.db2.gz OGKZZYYRFIPLGU-SECBINFHSA-N 0 0 235.287 0.397 10 0 BCAERN CCNC(=O)Nc1cnn2c1NCCC2 ZINC000669380168 537984853 /nfs/dbraw/zinc/98/48/53/537984853.db2.gz SLVCHHXAPDMMRW-UHFFFAOYSA-N 0 0 209.253 0.840 10 0 BCAERN O=S1(=O)N[C@@H](Cc2ccccc2)CCO1 ZINC000105642907 346632536 /nfs/dbraw/zinc/63/25/36/346632536.db2.gz XBGJFDQFAYVTBU-SNVBAGLBSA-N 0 0 227.285 0.852 10 0 BCAERN COCC1(CC(=O)N2CCO[C@@H](CO)C2)CC1 ZINC000401353789 346636376 /nfs/dbraw/zinc/63/63/76/346636376.db2.gz YYPWXGCZURVEBY-SNVBAGLBSA-N 0 0 243.303 0.023 10 0 BCAERN Cc1cccc(NC(=O)[C@H]2CSCN2)n1 ZINC000019814008 179141304 /nfs/dbraw/zinc/14/13/04/179141304.db2.gz IDXVCCXBHSTKCL-MRVPVSSYSA-N 0 0 223.301 0.991 10 0 BCAERN OC1CN(Cc2cn3ccsc3n2)C1 ZINC000149339937 346733253 /nfs/dbraw/zinc/73/32/53/346733253.db2.gz UEUIJHSMFLVDRK-UHFFFAOYSA-N 0 0 209.274 0.572 10 0 BCAERN COC(=O)c1ccc([C@H](C#N)C(N)=O)c(N)c1 ZINC000168492809 346735969 /nfs/dbraw/zinc/73/59/69/346735969.db2.gz NLSHVILYXNOSKI-QMMMGPOBSA-N 0 0 233.227 0.148 10 0 BCAERN OCCC(CCO)O[C@@H]1CCCCO1 ZINC000149459705 347130637 /nfs/dbraw/zinc/13/06/37/347130637.db2.gz AAVXDVVFKSAMAI-SNVBAGLBSA-N 0 0 204.266 0.663 10 0 BCAERN Cc1cccc([C@@H]([NH3+])c2nnn[n-]2)c1C ZINC000049796291 179186942 /nfs/dbraw/zinc/18/69/42/179186942.db2.gz WGIHCAUATUZKTM-SECBINFHSA-N 0 0 203.249 0.865 10 0 BCAERN Cc1ccc(C(=O)N2CCCNC(=O)[C@H]2C)cn1 ZINC000188859939 347290270 /nfs/dbraw/zinc/29/02/70/347290270.db2.gz XPKIHLJIXXSYER-SNVBAGLBSA-N 0 0 247.298 0.741 10 0 BCAERN OC[C@H](O)CSC[C@H]1CCCOC1 ZINC000388339415 347333874 /nfs/dbraw/zinc/33/38/74/347333874.db2.gz IYZLXMLXFZUAGX-IUCAKERBSA-N 0 0 206.307 0.499 10 0 BCAERN N[C@@H](CNC(=O)CC1CC1)C(F)(F)F ZINC000669380433 537989630 /nfs/dbraw/zinc/98/96/30/537989630.db2.gz NGPUXXRBFCVACG-LURJTMIESA-N 0 0 210.199 0.792 10 0 BCAERN Cc1cccc2c1NC(=O)[C@@]2(O)C[C@H](C)O ZINC000026464822 179219780 /nfs/dbraw/zinc/21/97/80/179219780.db2.gz LWKFMSNAYIPVAA-QPUJVOFHSA-N 0 0 221.256 0.906 10 0 BCAERN Cc1cccc2c1NC(=O)[C@]2(O)C[C@@H](C)O ZINC000026464803 179220389 /nfs/dbraw/zinc/22/03/89/179220389.db2.gz LWKFMSNAYIPVAA-PELKAZGASA-N 0 0 221.256 0.906 10 0 BCAERN O[C@@H]1CCOC[C@@H]1OC[C@H]1CCOC1 ZINC000250840641 362824233 /nfs/dbraw/zinc/82/42/33/362824233.db2.gz LVZOMEXNEOQWKG-AEJSXWLSSA-N 0 0 202.250 0.189 10 0 BCAERN CCCCOC[C@@H](O)CN1C(=O)CCCC1=O ZINC000193253317 347394122 /nfs/dbraw/zinc/39/41/22/347394122.db2.gz YELBTVGXNWAVMX-JTQLQIEISA-N 0 0 243.303 0.703 10 0 BCAERN COC(=O)c1cn(CC2CC(=O)C2)nn1 ZINC000616568683 347450346 /nfs/dbraw/zinc/45/03/46/347450346.db2.gz DROHLGJLZQNSFW-UHFFFAOYSA-N 0 0 209.205 0.044 10 0 BCAERN Cc1ccnc(-c2cnn(CCO)c2N)n1 ZINC000675055213 537989896 /nfs/dbraw/zinc/98/98/96/537989896.db2.gz OMJASGSOFSLMEG-UHFFFAOYSA-N 0 0 219.248 0.223 10 0 BCAERN Cc1ccccc1-c1ccc(=O)n(CC(N)=O)n1 ZINC000005409683 179235638 /nfs/dbraw/zinc/23/56/38/179235638.db2.gz UBPLFGRXGXATHD-UHFFFAOYSA-N 0 0 243.266 0.704 10 0 BCAERN COCCC(=O)NC[C@H](N)C(F)(F)F ZINC000669380481 537990015 /nfs/dbraw/zinc/99/00/15/537990015.db2.gz ODHVURITORYSIZ-YFKPBYRVSA-N 0 0 214.187 0.029 10 0 BCAERN C[C@H](C[N@@H+]1CCO[C@@H](C)C1)C(N)=S ZINC000036677619 347435885 /nfs/dbraw/zinc/43/58/85/347435885.db2.gz GFQLSXQRQVHJTE-SFYZADRCSA-N 0 0 202.323 0.629 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000251029430 362833386 /nfs/dbraw/zinc/83/33/86/362833386.db2.gz HUWMUUMPEHAEBN-FXQIFTODSA-N 0 0 219.306 0.258 10 0 BCAERN COCC[C@@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616568542 347447613 /nfs/dbraw/zinc/44/76/13/347447613.db2.gz KHACYUZKBKIJIS-RXMQYKEDSA-N 0 0 200.194 0.409 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H](C)OC)CCOC1 ZINC000401641300 347465599 /nfs/dbraw/zinc/46/55/99/347465599.db2.gz KBTABAVSAZHRDV-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN COC[C@@H](O)Cc1cn(C2CCOCC2)nn1 ZINC000616568915 347473812 /nfs/dbraw/zinc/47/38/12/347473812.db2.gz FSDKPAGWQUNECK-NSHDSACASA-N 0 0 241.291 0.179 10 0 BCAERN C[C@@H](Oc1ccccc1)C(=O)N[C@@H]1CCNC1=O ZINC000616973351 347544101 /nfs/dbraw/zinc/54/41/01/347544101.db2.gz VXXKONNWSBPLJX-MWLCHTKSSA-N 0 0 248.282 0.459 10 0 BCAERN O=C(Cc1ccsc1)N[C@@H]1CCNC1=O ZINC000616973483 347544142 /nfs/dbraw/zinc/54/41/42/347544142.db2.gz YNLDHGZLDAOBDW-MRVPVSSYSA-N 0 0 224.285 0.295 10 0 BCAERN Cc1ccccc1C(=O)N[C@@H]1C[C@@H](O)[C@H](CO)C1 ZINC000085468639 179252662 /nfs/dbraw/zinc/25/26/62/179252662.db2.gz WZUFSLXPPCOYMM-GMXVVIOVSA-N 0 0 249.310 0.857 10 0 BCAERN CCCC[C@@H](C)C(=O)N[C@@H]1CCNC1=O ZINC000616957710 347531445 /nfs/dbraw/zinc/53/14/45/347531445.db2.gz WFKSFQVJMQCFMF-RKDXNWHRSA-N 0 0 212.293 0.817 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)co1 ZINC000616958855 347532832 /nfs/dbraw/zinc/53/28/32/347532832.db2.gz JZNZHKLOQWHNHX-MRVPVSSYSA-N 0 0 208.217 0.206 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)c(F)c1 ZINC000616963229 347541685 /nfs/dbraw/zinc/54/16/85/347541685.db2.gz WXIMIWPFUBJTDR-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN Cc1ccc(C)c(CC(=O)N[C@@H]2CCNC2=O)c1 ZINC000616963947 347542172 /nfs/dbraw/zinc/54/21/72/347542172.db2.gz DRKIRKWAHKIEOM-GFCCVEGCSA-N 0 0 246.310 0.851 10 0 BCAERN COc1ccc(CC(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616973239 347552697 /nfs/dbraw/zinc/55/26/97/347552697.db2.gz SURVZDKHOMFWMW-LLVKDONJSA-N 0 0 248.282 0.242 10 0 BCAERN Cn1nccc1CNc1cc(F)ncn1 ZINC000150086049 347602394 /nfs/dbraw/zinc/60/23/94/347602394.db2.gz PHONFZRYNQJZQF-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN COC(=O)c1cc(N)ccc1NN(C)C ZINC000149949987 347573943 /nfs/dbraw/zinc/57/39/43/347573943.db2.gz MHGOTISEEGAMAD-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN NNC(=S)NCCc1cccc(F)c1 ZINC000036779827 347576744 /nfs/dbraw/zinc/57/67/44/347576744.db2.gz VDVBMIMZPIWPBE-UHFFFAOYSA-N 0 0 213.281 0.706 10 0 BCAERN CCc1noc(C)c1C(=O)N[C@@H]1CCNC1=O ZINC000616969183 347549107 /nfs/dbraw/zinc/54/91/07/347549107.db2.gz JBQZXIMLTLZOIE-MRVPVSSYSA-N 0 0 237.259 0.164 10 0 BCAERN CCOc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000616969412 347549804 /nfs/dbraw/zinc/54/98/04/347549804.db2.gz LGFMWLVGUKLELF-SNVBAGLBSA-N 0 0 248.282 0.704 10 0 BCAERN O=C(c1cnccn1)[C@H]1CCS(=O)(=O)C1 ZINC000149890132 347549855 /nfs/dbraw/zinc/54/98/55/347549855.db2.gz BWDXWUXRUVPRCX-ZETCQYMHSA-N 0 0 226.257 0.094 10 0 BCAERN Cc1ccc(OCC(=O)N[C@@H]2CCNC2=O)cc1 ZINC000616971472 347550405 /nfs/dbraw/zinc/55/04/05/347550405.db2.gz QZRVIIVOPGRJLJ-LLVKDONJSA-N 0 0 248.282 0.379 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cncc(Cl)c1 ZINC000616972508 347551161 /nfs/dbraw/zinc/55/11/61/347551161.db2.gz GYUVWVXTPXZLLX-MRVPVSSYSA-N 0 0 239.662 0.353 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCNC1=O)C1CCC1 ZINC000616972456 347551334 /nfs/dbraw/zinc/55/13/34/347551334.db2.gz GKUJUAHLUDXMGK-IONNQARKSA-N 0 0 210.277 0.427 10 0 BCAERN Cn1ccnc1C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000149897477 347551424 /nfs/dbraw/zinc/55/14/24/347551424.db2.gz JALMLNFVLPCIEC-ZETCQYMHSA-N 0 0 228.273 0.038 10 0 BCAERN Cc1cccc(OCC(=O)N[C@@H]2CCNC2=O)c1 ZINC000616972712 347552033 /nfs/dbraw/zinc/55/20/33/347552033.db2.gz KJIJUWKRIRJFGS-LLVKDONJSA-N 0 0 248.282 0.379 10 0 BCAERN OC[C@@H]1CN(CCOCC2CCC2)CCO1 ZINC000419224666 192107776 /nfs/dbraw/zinc/10/77/76/192107776.db2.gz ZVIAVINNMSZNDL-LBPRGKRZSA-N 0 0 229.320 0.496 10 0 BCAERN CCOC(=O)[C@H]1CO[C@]2(COC(C)(C)C2)N1 ZINC000669380949 537991606 /nfs/dbraw/zinc/99/16/06/537991606.db2.gz UAUCWJMTEPTPJU-LDYMZIIASA-N 0 0 229.276 0.433 10 0 BCAERN COC(=O)[C@@H]1CO[C@@]2(COC(C)(C)C2)N1 ZINC000669381024 537992394 /nfs/dbraw/zinc/99/23/94/537992394.db2.gz VXDFUKUCPLHBRC-XVKPBYJWSA-N 0 0 215.249 0.043 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cccc(C(N)=O)c1 ZINC000075517196 347723681 /nfs/dbraw/zinc/72/36/81/347723681.db2.gz XOKXBHCQNKNJKO-XVKPBYJWSA-N 0 0 218.256 0.924 10 0 BCAERN Cc1ccccc1CNS(=O)(=O)CCCO ZINC000057534237 179282717 /nfs/dbraw/zinc/28/27/17/179282717.db2.gz RMDIUZSPRGBRBV-UHFFFAOYSA-N 0 0 243.328 0.797 10 0 BCAERN Cc1ccccc1NC(=O)[C@@H](N)CC(N)=O ZINC000037481841 179301466 /nfs/dbraw/zinc/30/14/66/179301466.db2.gz QDAKYSJJCCSXRI-QMMMGPOBSA-N 0 0 221.260 0.136 10 0 BCAERN CC(C)(C)OC[C@@H](O)CN1CCS(=O)CC1 ZINC000111691963 323162717 /nfs/dbraw/zinc/16/27/17/323162717.db2.gz XGPFGAVJRRDXHH-JTQLQIEISA-N 0 0 249.376 0.227 10 0 BCAERN CCCC[C@@H](C(=O)OC)N1CCOC[C@H]1CO ZINC000253076530 347928276 /nfs/dbraw/zinc/92/82/76/347928276.db2.gz RIRGIBKDDSIKKZ-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CCCOC[C@@H]1C[C@H](C(C)=O)C(=O)O1 ZINC000196498135 347910560 /nfs/dbraw/zinc/91/05/60/347910560.db2.gz FXYGTPNNEISVOF-DTWKUNHWSA-N 0 0 200.234 0.934 10 0 BCAERN C[C@H]([NH2+][C@H]1CCSC1)c1nncn1C ZINC000037016771 348014733 /nfs/dbraw/zinc/01/47/33/348014733.db2.gz IJTCHBFPAWRADZ-YUMQZZPRSA-N 0 0 212.322 0.971 10 0 BCAERN CCC(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616570493 348067012 /nfs/dbraw/zinc/06/70/12/348067012.db2.gz BFUMTHAWVXXKQC-VIFPVBQESA-N 0 0 228.292 0.437 10 0 BCAERN O=C([O-])[C@@]1([NH2+]C2CC2)CN2CCC1CC2 ZINC000037183748 348054200 /nfs/dbraw/zinc/05/42/00/348054200.db2.gz CAAAUGZZZAZHKJ-LLVKDONJSA-N 0 0 210.277 0.287 10 0 BCAERN Cc1cccnc1-c1nc(N)cc(=O)[nH]1 ZINC000044467336 179356644 /nfs/dbraw/zinc/35/66/44/179356644.db2.gz IZIHUDAVQAZPAV-UHFFFAOYSA-N 0 0 202.217 0.723 10 0 BCAERN OC[C@H](O)CSCCO[C@@H]1CC1(F)F ZINC000594890952 348124666 /nfs/dbraw/zinc/12/46/66/348124666.db2.gz RQILSUYYPPBEPH-NKWVEPMBSA-N 0 0 228.260 0.497 10 0 BCAERN CCC[C@@H]1COC[C@@]12O[C@@H]2C(=O)OC ZINC000669382446 537998333 /nfs/dbraw/zinc/99/83/33/537998333.db2.gz AVZHEDBRLCVBGY-NQMVMOMDSA-N 0 0 200.234 0.744 10 0 BCAERN CC(C)N(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000122136245 187387430 /nfs/dbraw/zinc/38/74/30/187387430.db2.gz KVOFSHILCPSVCZ-SNVBAGLBSA-N 0 0 229.324 0.367 10 0 BCAERN Cn1cnc(CNC[C@H](O)C(C)(C)C)n1 ZINC000308785224 323178279 /nfs/dbraw/zinc/17/82/79/323178279.db2.gz ZWZJIFRUTDDVCX-QMMMGPOBSA-N 0 0 212.297 0.312 10 0 BCAERN CC(=O)NC1CN(C(=O)Cc2ccccc2O)C1 ZINC000191487725 187391310 /nfs/dbraw/zinc/39/13/10/187391310.db2.gz SXXFRXXMCLSABJ-UHFFFAOYSA-N 0 0 248.282 0.282 10 0 BCAERN Cc1cccnc1CN1CCOC[C@@H]1C(N)=O ZINC000093257064 179375151 /nfs/dbraw/zinc/37/51/51/179375151.db2.gz KJPUWRSQWOUKSA-LLVKDONJSA-N 0 0 235.287 0.076 10 0 BCAERN Cn1ncc(CC(=O)[C@]2(C)CCCO2)n1 ZINC000307385233 352537991 /nfs/dbraw/zinc/53/79/91/352537991.db2.gz JWMQPNBIXWBENO-JTQLQIEISA-N 0 0 209.249 0.496 10 0 BCAERN CCNC(=O)COc1nc(C)ns1 ZINC000725245389 538000913 /nfs/dbraw/zinc/00/09/13/538000913.db2.gz HRWWFVPKNXQWPA-UHFFFAOYSA-N 0 0 201.251 0.361 10 0 BCAERN O=C1COCCN1c1cccc(CCO)c1 ZINC000725244965 538000810 /nfs/dbraw/zinc/00/08/10/538000810.db2.gz BWTSFUJGMOAEDZ-UHFFFAOYSA-N 0 0 221.256 0.585 10 0 BCAERN CCCNS(=O)(=O)C[C@@H](O)C(C)C ZINC000725245723 538001756 /nfs/dbraw/zinc/00/17/56/538001756.db2.gz FIRQKZBSGDJOBD-MRVPVSSYSA-N 0 0 209.311 0.333 10 0 BCAERN Cc1cccnc1NC(=O)Cn1cc(N)cn1 ZINC000035321091 179391119 /nfs/dbraw/zinc/39/11/19/179391119.db2.gz NOSXLWBJNYMGQT-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12COC[C@@H]2C(C)C ZINC000669382559 538002079 /nfs/dbraw/zinc/00/20/79/538002079.db2.gz BLWGBBVVPSGZOA-DVVUODLYSA-N 0 0 214.261 0.990 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N1CCOC[C@@H]1CO ZINC000595718620 348326921 /nfs/dbraw/zinc/32/69/21/348326921.db2.gz WCBUXZWJOZUQBG-WDEREUQCSA-N 0 0 245.319 0.267 10 0 BCAERN COC(=O)[C@H](CC(C)C)N1CCOC[C@@H]1CO ZINC000595718619 348327183 /nfs/dbraw/zinc/32/71/83/348327183.db2.gz WCBUXZWJOZUQBG-QWRGUYRKSA-N 0 0 245.319 0.267 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CN2CCC1CC2 ZINC000251539613 362884578 /nfs/dbraw/zinc/88/45/78/362884578.db2.gz IUCWVCAKJSZYNC-SCZZXKLOSA-N 0 0 212.293 0.486 10 0 BCAERN CC[NH+]1CCC(C(=O)[O-])(C(=O)OC)CC1 ZINC000725245949 538004519 /nfs/dbraw/zinc/00/45/19/538004519.db2.gz ZUEDICFZJCEXGP-UHFFFAOYSA-N 0 0 215.249 0.346 10 0 BCAERN CC[C@@H]1C[C@@]2(CO1)O[C@]2(C)C(=O)OC ZINC000669382519 538004727 /nfs/dbraw/zinc/00/47/27/538004727.db2.gz BHCFIIIHTFCFIU-QNSHHTMESA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)c1cnn(C)c1 ZINC000669382740 538005297 /nfs/dbraw/zinc/00/52/97/538005297.db2.gz KWBZSWCQSLBWRQ-UWVGGRQHSA-N 0 0 210.233 0.597 10 0 BCAERN CCOC(=O)[C@H]1O[C@]1(C)c1cn(CC)nn1 ZINC000669383098 538006184 /nfs/dbraw/zinc/00/61/84/538006184.db2.gz GCYOCPLAUGSHAR-PSASIEDQSA-N 0 0 225.248 0.475 10 0 BCAERN CC1(C)OC[C@H]2OC(CCCO)=C[C@@H](O)[C@@H]2O1 ZINC000584659315 490180275 /nfs/dbraw/zinc/18/02/75/490180275.db2.gz FDFFWVXDARDCOT-MXWKQRLJSA-N 0 0 244.287 0.554 10 0 BCAERN CCOC(=O)[C@@H](O)C(=O)Nc1ccccc1 ZINC000584657897 490178744 /nfs/dbraw/zinc/17/87/44/490178744.db2.gz COMGVYJUVCDUOB-VIFPVBQESA-N 0 0 223.228 0.549 10 0 BCAERN COC(=O)[C@H]1C(=O)O[C@@H](OC)C1(C)C ZINC000584658004 490178764 /nfs/dbraw/zinc/17/87/64/490178764.db2.gz HWWDIMRPPWEHNC-YLWLKBPMSA-N 0 0 202.206 0.331 10 0 BCAERN COC(=O)[C@@H]1C(=O)O[C@H](OC)C1(C)C ZINC000584658002 490178869 /nfs/dbraw/zinc/17/88/69/490178869.db2.gz HWWDIMRPPWEHNC-XRGYYRRGSA-N 0 0 202.206 0.331 10 0 BCAERN Cc1cn([C@H]2CCS(=O)(=O)C2)nc1N ZINC000054404836 179560513 /nfs/dbraw/zinc/56/05/13/179560513.db2.gz XEZVMFWXERLAAO-ZETCQYMHSA-N 0 0 215.278 0.133 10 0 BCAERN CC[C@@H]1COC[C@]12O[C@]2(C)C(=O)OC ZINC000669383519 538007848 /nfs/dbraw/zinc/00/78/48/538007848.db2.gz ICPSHICLUWQQOT-QNSHHTMESA-N 0 0 200.234 0.744 10 0 BCAERN CCOC[C@@H](O)[C@H](C)C(=O)N(C)OC ZINC000205674020 348571328 /nfs/dbraw/zinc/57/13/28/348571328.db2.gz OGCJOTBKXQYCGH-JGVFFNPUSA-N 0 0 205.254 0.040 10 0 BCAERN Cc1cnc(CNC(=O)c2cc(N)c[nH]2)cn1 ZINC000061319876 179603201 /nfs/dbraw/zinc/60/32/01/179603201.db2.gz UJJUIWXBONWKIU-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN COC(=O)[C@H](C)N[C@H]1CO[C@H](C2CC2)C1 ZINC000597116254 348663024 /nfs/dbraw/zinc/66/30/24/348663024.db2.gz XGNAGKZZCJORCO-SFGNSQDASA-N 0 0 213.277 0.705 10 0 BCAERN Cc1cnc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)cn1 ZINC000282181625 179577020 /nfs/dbraw/zinc/57/70/20/179577020.db2.gz RKRJNBRXLIEPKR-BDAKNGLRSA-N 0 0 248.286 0.182 10 0 BCAERN Cn1nnnc1S[C@H]1CCC[C@H]1O ZINC000037489826 348622444 /nfs/dbraw/zinc/62/24/44/348622444.db2.gz RYUILQJAEKZSJG-RITPCOANSA-N 0 0 200.267 0.216 10 0 BCAERN Nc1n[nH]c(S[C@H]2CCCC[C@@H]2O)n1 ZINC000037491003 348622947 /nfs/dbraw/zinc/62/29/47/348622947.db2.gz PWAKGCCAHJCJNP-WDSKDSINSA-N 0 0 214.294 0.783 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]12CCCS(=O)(=O)CC2 ZINC000669383628 538009753 /nfs/dbraw/zinc/00/97/53/538009753.db2.gz UFAYHHLNRHJNEM-NXEZZACHSA-N 0 0 248.300 0.286 10 0 BCAERN CCC[C@]1(C(=O)OCC)OC12COC2 ZINC000669384048 538013200 /nfs/dbraw/zinc/01/32/00/538013200.db2.gz MWBULIPSUVDIQD-SNVBAGLBSA-N 0 0 200.234 0.888 10 0 BCAERN C[C@H](N[C@H]1CCCNC1=O)c1nccn1C ZINC000070008219 490194660 /nfs/dbraw/zinc/19/46/60/490194660.db2.gz CAQKWNDAQWJETO-IUCAKERBSA-N 0 0 222.292 0.349 10 0 BCAERN CCC[C@@]1(C(=O)OCC)OC12COC2 ZINC000669384047 538012597 /nfs/dbraw/zinc/01/25/97/538012597.db2.gz MWBULIPSUVDIQD-JTQLQIEISA-N 0 0 200.234 0.888 10 0 BCAERN CC1CC(C(=O)N2C[C@H](CO)OC[C@H]2C)C1 ZINC000536648351 323199565 /nfs/dbraw/zinc/19/95/65/323199565.db2.gz WCBHXJMSSWPLJI-VGRIYTJTSA-N 0 0 227.304 0.641 10 0 BCAERN CCOC(=O)[C@H](CC(=O)[C@@H]1CCOC1)C(C)=O ZINC000725248513 538015847 /nfs/dbraw/zinc/01/58/47/538015847.db2.gz WOIJLXTXEFOAAW-NXEZZACHSA-N 0 0 242.271 0.750 10 0 BCAERN CC1CC(C(=O)N2C[C@@H](CO)OC[C@H]2C)C1 ZINC000536648349 323199579 /nfs/dbraw/zinc/19/95/79/323199579.db2.gz WCBHXJMSSWPLJI-DJRKXVOMSA-N 0 0 227.304 0.641 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CC[C@@H]2OC ZINC000669384451 538014921 /nfs/dbraw/zinc/01/49/21/538014921.db2.gz WHSPDTUALQBISM-GEVIPFJHSA-N 0 0 206.625 0.672 10 0 BCAERN CC(=O)NC1CN(c2cc(Cl)nc(N)n2)C1 ZINC000276202301 187402840 /nfs/dbraw/zinc/40/28/40/187402840.db2.gz YTRQDRHMFMTNEB-UHFFFAOYSA-N 0 0 241.682 0.037 10 0 BCAERN CC[C@@]1(C(=O)OC)OC12CCOCC2 ZINC000669384369 538015327 /nfs/dbraw/zinc/01/53/27/538015327.db2.gz UQYLFDAWIOFLPY-JTQLQIEISA-N 0 0 200.234 0.888 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@]1(C)c1cn(C)nn1 ZINC000669384280 538015556 /nfs/dbraw/zinc/01/55/56/538015556.db2.gz RSPHCYXSXOTCKD-HTQZYQBOSA-N 0 0 231.639 0.169 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@]12CCCS(=O)(=O)C2 ZINC000669384537 538016997 /nfs/dbraw/zinc/01/69/97/538016997.db2.gz XUXKLWKPAQGEIK-UWVGGRQHSA-N 0 0 248.300 0.286 10 0 BCAERN CNS(=O)(=O)Cc1cnn(C)c1Cl ZINC000669376432 538018310 /nfs/dbraw/zinc/01/83/10/538018310.db2.gz SDEXSQCIYKDGQO-UHFFFAOYSA-N 0 0 223.685 0.123 10 0 BCAERN CCOC(=O)[C@H](C)n1cc(N)ccc1=O ZINC000725248839 538018452 /nfs/dbraw/zinc/01/84/52/538018452.db2.gz CCLAWLDODRWQCD-ZETCQYMHSA-N 0 0 210.233 0.555 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCO[C@H]2C ZINC000669384577 538016415 /nfs/dbraw/zinc/01/64/15/538016415.db2.gz YINOJDXGVMIKST-FXBDTBDDSA-N 0 0 200.234 0.886 10 0 BCAERN CCSC1(CNC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000598335170 348927461 /nfs/dbraw/zinc/92/74/61/348927461.db2.gz LGFWNKKCEURRFP-QMMMGPOBSA-N 0 0 242.344 0.524 10 0 BCAERN CC[C@@H](C(=O)OC)n1cc(N)ccc1=O ZINC000725249542 538021322 /nfs/dbraw/zinc/02/13/22/538021322.db2.gz XNLOEPNXCFDCGR-QMMMGPOBSA-N 0 0 210.233 0.555 10 0 BCAERN COC(=O)[C@H](CC(C)C)n1cc(N)nn1 ZINC000725249650 538021690 /nfs/dbraw/zinc/02/16/90/538021690.db2.gz GRAVPPODACAGJA-ZETCQYMHSA-N 0 0 212.253 0.621 10 0 BCAERN CCn1cc(Cn2ncc(N)c2C)nn1 ZINC000725250017 538023608 /nfs/dbraw/zinc/02/36/08/538023608.db2.gz QGIOXHZXKNTTHS-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN Nc1cn(Cc2ccc(CO)cc2)nn1 ZINC000725249697 538021855 /nfs/dbraw/zinc/02/18/55/538021855.db2.gz AIHPTIPVYTUYBA-UHFFFAOYSA-N 0 0 204.233 0.401 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1cc(N)nn1 ZINC000725249933 538022377 /nfs/dbraw/zinc/02/23/77/538022377.db2.gz QRIGMCQDSUUACC-LURJTMIESA-N 0 0 211.269 0.336 10 0 BCAERN Cc1cnn(C[C@@H]2CN(C(=O)C3CC3)CCO2)c1 ZINC000112062410 179742770 /nfs/dbraw/zinc/74/27/70/179742770.db2.gz YIDIQTIWKLHNPT-LBPRGKRZSA-N 0 0 249.314 0.829 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1cc(N)nn1 ZINC000725249993 538023327 /nfs/dbraw/zinc/02/33/27/538023327.db2.gz SWRYUXHKSBXBLE-RQJHMYQMSA-N 0 0 211.269 0.336 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1cc(N)nn1 ZINC000725249995 538023383 /nfs/dbraw/zinc/02/33/83/538023383.db2.gz SXGBUKRLGOMONN-SSDOTTSWSA-N 0 0 211.269 0.290 10 0 BCAERN Cc1cc(C)nc(Cn2ncc(N)n2)c1 ZINC000725250269 538025079 /nfs/dbraw/zinc/02/50/79/538025079.db2.gz DUBGPHNSDDYPLP-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN [NH3+][C@H](CC1CCN(C(=O)C2CC2)CC1)C(=O)[O-] ZINC000616571899 349062033 /nfs/dbraw/zinc/06/20/33/349062033.db2.gz IWYOJOYJASQXGJ-SNVBAGLBSA-N 0 0 240.303 0.437 10 0 BCAERN COC(=O)[C@H](C)Cn1cc(S(C)(=O)=O)cn1 ZINC000725250604 538026428 /nfs/dbraw/zinc/02/64/28/538026428.db2.gz JTDSYPHNRQDXJA-SSDOTTSWSA-N 0 0 246.288 0.096 10 0 BCAERN Nc1cnn(CCCO[C@@H]2CCOC2)n1 ZINC000725250590 538026719 /nfs/dbraw/zinc/02/67/19/538026719.db2.gz MKQPRAIEKYANMU-MRVPVSSYSA-N 0 0 212.253 0.056 10 0 BCAERN O=C([O-])C[NH2+][C@@H]1CCCN2CCSC[C@@H]12 ZINC000616578345 349124476 /nfs/dbraw/zinc/12/44/76/349124476.db2.gz NLYIXNPQUGIAEM-BDAKNGLRSA-N 0 0 230.333 0.240 10 0 BCAERN Cc1cc(C)nc(Cn2ncc(N)n2)n1 ZINC000725250637 538027660 /nfs/dbraw/zinc/02/76/60/538027660.db2.gz NFOWTQGAFKLQCN-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN CCc1nnc(Cn2ncc(N)n2)s1 ZINC000725250995 538029695 /nfs/dbraw/zinc/02/96/95/538029695.db2.gz VMTAPEAEHSNVRO-UHFFFAOYSA-N 0 0 210.266 0.323 10 0 BCAERN C[C@@H](O)C[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251020 538029742 /nfs/dbraw/zinc/02/97/42/538029742.db2.gz CTQZKTQSERIYKH-HTQZYQBOSA-N 0 0 232.305 0.619 10 0 BCAERN CC[C@H](O)[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251479 538029901 /nfs/dbraw/zinc/02/99/01/538029901.db2.gz IUYBRBVRBQMFJI-APPZFPTMSA-N 0 0 232.305 0.619 10 0 BCAERN CC[C@H](O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251480 538030007 /nfs/dbraw/zinc/03/00/07/538030007.db2.gz IUYBRBVRBQMFJI-CBAPKCEASA-N 0 0 232.305 0.619 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1ncc(N)n1 ZINC000725251315 538030249 /nfs/dbraw/zinc/03/02/49/538030249.db2.gz YYRJYGAFZQSDOB-ZETCQYMHSA-N 0 0 211.269 0.194 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1C ZINC000253236673 349229566 /nfs/dbraw/zinc/22/95/66/349229566.db2.gz NYKCCCOYANDKRO-UTLUCORTSA-N 0 0 240.303 0.402 10 0 BCAERN N[C@H](C[NH+]1CCCCCCC1)C(=O)[O-] ZINC000043700005 187433765 /nfs/dbraw/zinc/43/37/65/187433765.db2.gz SGAJKMUHFSBBIM-SECBINFHSA-N 0 0 200.282 0.664 10 0 BCAERN CCOC(=O)c1cnn(-c2cn(C)cn2)c1 ZINC000725253504 538037414 /nfs/dbraw/zinc/03/74/14/538037414.db2.gz OAJZKFDVRASBAP-UHFFFAOYSA-N 0 0 220.232 0.783 10 0 BCAERN CO[C@@H]1c2ccccc2CCN1S(N)(=O)=O ZINC000616583017 349303028 /nfs/dbraw/zinc/30/30/28/349303028.db2.gz GDRHOXDDJYUISO-SNVBAGLBSA-N 0 0 242.300 0.393 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)CCC1OCCO1 ZINC000616580425 349257641 /nfs/dbraw/zinc/25/76/41/349257641.db2.gz XKQHYIYCHYKSKT-MRVPVSSYSA-N 0 0 231.292 0.809 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@H](C)O ZINC000034632872 349259070 /nfs/dbraw/zinc/25/90/70/349259070.db2.gz IWQAPLLGORGQAW-LURJTMIESA-N 0 0 204.222 0.110 10 0 BCAERN CSC[C@@H](C)C(=O)NCC1CC(O)C1 ZINC000300834210 349357467 /nfs/dbraw/zinc/35/74/67/349357467.db2.gz HUGFNBRIQLCRJB-AFPNSQJFSA-N 0 0 217.334 0.873 10 0 BCAERN CCn1cc(C[C@H](O)c2cn[nH]c2)nn1 ZINC000725253680 538039376 /nfs/dbraw/zinc/03/93/76/538039376.db2.gz FFBOCEOMMFDAIK-VIFPVBQESA-N 0 0 207.237 0.297 10 0 BCAERN Cc1nc(-c2ccco2)[nH]c(=O)c1CCO ZINC000058057028 179868301 /nfs/dbraw/zinc/86/83/01/179868301.db2.gz PBZJXCXWIUZEEO-UHFFFAOYSA-N 0 0 220.228 0.873 10 0 BCAERN Nc1cc(S(N)(=O)=O)sc1C1CC1 ZINC000725254113 538042518 /nfs/dbraw/zinc/04/25/18/538042518.db2.gz IXDPPXJWZCBMKI-UHFFFAOYSA-N 0 0 218.303 0.855 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000300900449 349424703 /nfs/dbraw/zinc/42/47/03/349424703.db2.gz PZWDBIPDOOSIPI-NXEZZACHSA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000300900451 349425443 /nfs/dbraw/zinc/42/54/43/349425443.db2.gz PZWDBIPDOOSIPI-VHSXEESVSA-N 0 0 215.293 0.942 10 0 BCAERN Cc1nc(CC(=O)N2CCCCC2)no1 ZINC000062064106 179929145 /nfs/dbraw/zinc/92/91/45/179929145.db2.gz SDCKWFGGMRWRSK-UHFFFAOYSA-N 0 0 209.249 0.933 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@H](O)[C@@H](C)C1 ZINC000159373622 350081431 /nfs/dbraw/zinc/08/14/31/350081431.db2.gz OOMJAIVTGFPTFS-IUCAKERBSA-N 0 0 221.322 0.427 10 0 BCAERN CO[C@]1(Cn2cnnc2Cl)CCOC1 ZINC000159364164 350068859 /nfs/dbraw/zinc/06/88/59/350068859.db2.gz LCXNMOOQFZLREL-QMMMGPOBSA-N 0 0 217.656 0.737 10 0 BCAERN Cc1nc(N2CCNCC2=O)sc1C ZINC000075835243 180002217 /nfs/dbraw/zinc/00/22/17/180002217.db2.gz PJTYUSZCDDTMRS-UHFFFAOYSA-N 0 0 211.290 0.696 10 0 BCAERN Cc1nc(NN)[nH]c(=O)c1CCC(C)C ZINC000072417221 180020962 /nfs/dbraw/zinc/02/09/62/180020962.db2.gz VUBFDXVTEDUXGS-UHFFFAOYSA-N 0 0 210.281 0.953 10 0 BCAERN Cc1nc(N[C@@H]2CC(=O)N(C)C2=O)sc1C ZINC000042562288 180022468 /nfs/dbraw/zinc/02/24/68/180022468.db2.gz HOBVJXJJAPJIDA-SSDOTTSWSA-N 0 0 239.300 0.929 10 0 BCAERN Cc1nc(N[C@H]2C[C@@H]2C)sc1S(N)(=O)=O ZINC000336716857 180025621 /nfs/dbraw/zinc/02/56/21/180025621.db2.gz XOVGGZVTVJWUDZ-NJGYIYPDSA-N 0 0 247.345 0.919 10 0 BCAERN NNc1c(Cl)cnn(CC2CC2)c1=O ZINC000167888919 350098208 /nfs/dbraw/zinc/09/82/08/350098208.db2.gz SUVMYRDZWDILIM-UHFFFAOYSA-N 0 0 214.656 0.592 10 0 BCAERN NOCc1nc([C@H]2CSCCO2)no1 ZINC000219180259 350116807 /nfs/dbraw/zinc/11/68/07/350116807.db2.gz BVZTYLHAAHSZHR-RXMQYKEDSA-N 0 0 217.250 0.264 10 0 BCAERN Cc1nc([C@H](C)NCC(=O)NC(N)=O)cs1 ZINC000309552684 180049642 /nfs/dbraw/zinc/04/96/42/180049642.db2.gz ITGFOKYIEQXPKL-YFKPBYRVSA-N 0 0 242.304 0.297 10 0 BCAERN Cc1nc2c([nH]c(=O)cc2C(F)F)n1CCO ZINC000217017383 180065108 /nfs/dbraw/zinc/06/51/08/180065108.db2.gz WQRXKRYOTCGZPO-UHFFFAOYSA-N 0 0 243.213 0.963 10 0 BCAERN CCCCc1nc(CSC[C@@H](O)CO)no1 ZINC000177416145 535106546 /nfs/dbraw/zinc/10/65/46/535106546.db2.gz NOMYYCIEGNEARU-QMMMGPOBSA-N 0 0 246.332 0.999 10 0 BCAERN Cc1nc2cc(C[C@H]([NH3+])C(=O)[O-])ccc2[nH]1 ZINC000082287601 180080118 /nfs/dbraw/zinc/08/01/18/180080118.db2.gz UQPFCVPREPFMNJ-QMMMGPOBSA-N 0 0 219.244 0.826 10 0 BCAERN COC(=O)[C@@H](N)[C@H](C)n1ncc(Cl)c1C ZINC000725256169 538055351 /nfs/dbraw/zinc/05/53/51/538055351.db2.gz XTXPSFBBUUSDFJ-XPUUQOCRSA-N 0 0 231.683 0.906 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)CCO2 ZINC000050349780 538056812 /nfs/dbraw/zinc/05/68/12/538056812.db2.gz ADSPQWUWWBJVDQ-UHFFFAOYSA-N 0 0 213.258 0.410 10 0 BCAERN Cc1nc2c([nH]1)n(CC(C)C)c(=O)n(C)c2=O ZINC000005116023 180068540 /nfs/dbraw/zinc/06/85/40/180068540.db2.gz JGULMIZILIGJNC-UHFFFAOYSA-N 0 0 236.275 0.388 10 0 BCAERN CN[C@@H](C(=O)OC)[C@@H](C)n1nccc1C ZINC000725255898 538053514 /nfs/dbraw/zinc/05/35/14/538053514.db2.gz GRPUGTWMFVBGCW-RKDXNWHRSA-N 0 0 211.265 0.514 10 0 BCAERN Cc1ccnn1[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 ZINC000725256654 538057686 /nfs/dbraw/zinc/05/76/86/538057686.db2.gz BMVFSBAPPXIRIP-WCBMZHEXSA-N 0 0 209.249 0.699 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccnc(Cl)n1 ZINC000051849324 350161042 /nfs/dbraw/zinc/16/10/42/350161042.db2.gz ZLJZMYBOBLBNCA-LURJTMIESA-N 0 0 226.667 0.584 10 0 BCAERN CO[C@@H](C)Cn1nnc(N)c1-c1ccnn1C ZINC000725256885 538058763 /nfs/dbraw/zinc/05/87/63/538058763.db2.gz CMCQKMISIHQMRG-ZETCQYMHSA-N 0 0 236.279 0.296 10 0 BCAERN CO[C@@H](C)C(=O)C=C(O)[C@H]1CCOC1 ZINC000725257483 538062660 /nfs/dbraw/zinc/06/26/60/538062660.db2.gz RJBBIXXRUQWQKT-YUMQZZPRSA-N 0 0 200.234 0.586 10 0 BCAERN Cc1nc2nc(C)c3c(cc[nH]c3=O)n2n1 ZINC000072416987 180114775 /nfs/dbraw/zinc/11/47/75/180114775.db2.gz PWZVGJYXDYSNKX-UHFFFAOYSA-N 0 0 215.216 0.583 10 0 BCAERN Cn1nccc1-c1c(N)nnn1[C@@H]1CCOC1 ZINC000725257567 538065312 /nfs/dbraw/zinc/06/53/12/538065312.db2.gz RFDQDZGXTKACFA-SSDOTTSWSA-N 0 0 234.263 0.222 10 0 BCAERN Cc1nc2ncnn2c2ccn(C)c(=O)c12 ZINC000072416989 180115343 /nfs/dbraw/zinc/11/53/43/180115343.db2.gz KBWOJTMHRUEIGT-UHFFFAOYSA-N 0 0 215.216 0.285 10 0 BCAERN Cc1nc2nnnn2c(C)c1Br ZINC000008536011 180115699 /nfs/dbraw/zinc/11/56/99/180115699.db2.gz UEKXONHHVAWZCD-UHFFFAOYSA-N 0 0 228.053 0.899 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000336212993 180120419 /nfs/dbraw/zinc/12/04/19/180120419.db2.gz XEBPLEIPTLPWHR-XCBNKYQSSA-N 0 0 223.276 0.902 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ncccc1N ZINC000392911052 350182221 /nfs/dbraw/zinc/18/22/21/350182221.db2.gz CHUZTJAGYMPIAD-VXNVDRBHSA-N 0 0 248.286 0.061 10 0 BCAERN CC(=O)c1nn(C(C)=O)c2c1c(C)nc(C)c2O ZINC000100727259 191063613 /nfs/dbraw/zinc/06/36/13/191063613.db2.gz MQGBDPKHLNPYGB-NSHDSACASA-N 0 0 247.254 0.480 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C1CCOCC1 ZINC000725257605 538067525 /nfs/dbraw/zinc/06/75/25/538067525.db2.gz TVBRFSRKAWKSHM-UHFFFAOYSA-N 0 0 248.290 0.612 10 0 BCAERN Cc1ncc(N)cc1C(=O)O[C@@H](C)C(N)=O ZINC000041047964 180163948 /nfs/dbraw/zinc/16/39/48/180163948.db2.gz QGFHGLKRWMWKRO-LURJTMIESA-N 0 0 223.232 0.003 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@H]1CN(CC)CCO1 ZINC000604805413 350189083 /nfs/dbraw/zinc/18/90/83/350189083.db2.gz MOLNWYLPTUUUAY-MNOVXSKESA-N 0 0 243.351 0.805 10 0 BCAERN Cc1nccc(CN[C@H](C)C(=O)NC(C)C)n1 ZINC000038037966 180191118 /nfs/dbraw/zinc/19/11/18/180191118.db2.gz KZLGXAVVRIHLJU-SECBINFHSA-N 0 0 236.319 0.788 10 0 BCAERN Cc1nccc(CNCc2nc[nH]n2)n1 ZINC000054790771 180191349 /nfs/dbraw/zinc/19/13/49/180191349.db2.gz SYJGGRIMYBJFJQ-UHFFFAOYSA-N 0 0 204.237 0.193 10 0 BCAERN Cc1nccc(CNC(C)(C)C(N)=O)n1 ZINC000054790820 180187382 /nfs/dbraw/zinc/18/73/82/180187382.db2.gz SVCZWOIIPLUTEW-UHFFFAOYSA-N 0 0 208.265 0.139 10 0 BCAERN Cc1nccc(C[NH2+]CCCC(=O)[O-])n1 ZINC000038037900 180188769 /nfs/dbraw/zinc/18/87/69/180188769.db2.gz ASZVTFMJVPQSEQ-UHFFFAOYSA-N 0 0 209.249 0.739 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000281684514 180213789 /nfs/dbraw/zinc/21/37/89/180213789.db2.gz DJOPFHHAEVQTJB-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN CCCCC(=O)NCc1nnc(N)s1 ZINC000020206007 168621951 /nfs/dbraw/zinc/62/19/51/168621951.db2.gz NLNFLCRGUNBVAD-UHFFFAOYSA-N 0 0 214.294 0.927 10 0 BCAERN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCOC[C@@H]1C ZINC000222008339 350228704 /nfs/dbraw/zinc/22/87/04/350228704.db2.gz PCMGLZRXYKSQFC-XHNCKOQMSA-N 0 0 201.266 0.816 10 0 BCAERN COC(=O)CCC(=O)NCC(=O)C(C)(C)C ZINC000222949914 350256993 /nfs/dbraw/zinc/25/69/93/350256993.db2.gz IHGBWHBOIFKAHG-UHFFFAOYSA-N 0 0 229.276 0.671 10 0 BCAERN COC(=O)c1cc(OC)cc2c(=O)[nH]cnc12 ZINC000222951102 350257179 /nfs/dbraw/zinc/25/71/79/350257179.db2.gz OGCOWPYGWVIYQC-UHFFFAOYSA-N 0 0 234.211 0.718 10 0 BCAERN O=C(N=S1(=O)CCNCC1)NC1CCCC1 ZINC000725261255 538085963 /nfs/dbraw/zinc/08/59/63/538085963.db2.gz ZQMPZHNFAWFVON-UHFFFAOYSA-N 0 0 245.348 0.710 10 0 BCAERN Cc1nccn1C[C@@H]1CCCN1[C@@H]1CCOC1=O ZINC000178295931 180264392 /nfs/dbraw/zinc/26/43/92/180264392.db2.gz NBZHOLKELWYLKS-NWDGAFQWSA-N 0 0 249.314 0.971 10 0 BCAERN Cc1nccn1CCn1cnc2c1ncnc2N ZINC000104127553 180264611 /nfs/dbraw/zinc/26/46/11/180264611.db2.gz VKFCBGKRQMFKLF-UHFFFAOYSA-N 0 0 243.274 0.614 10 0 BCAERN S=c1[nH]ccn1C[C@H]1COCCO1 ZINC000038062706 350301011 /nfs/dbraw/zinc/30/10/11/350301011.db2.gz CMVUUOVKAGHSRP-ZETCQYMHSA-N 0 0 200.263 0.961 10 0 BCAERN C[C@H]1CN([C@H]2CCS(=O)(=O)C2)CCC1=O ZINC000251855214 362953713 /nfs/dbraw/zinc/95/37/13/362953713.db2.gz RXEWQVCOQKVRSM-IUCAKERBSA-N 0 0 231.317 0.084 10 0 BCAERN Cc1nccnc1S(=O)(=O)N(C)C ZINC000095074267 180279827 /nfs/dbraw/zinc/27/98/27/180279827.db2.gz PXLYMKBKNHAQJC-UHFFFAOYSA-N 0 0 201.251 0.035 10 0 BCAERN Cc1nccnc1S(=O)(=O)NC1CC1 ZINC000095090602 180280446 /nfs/dbraw/zinc/28/04/46/180280446.db2.gz VIRBUEIGGVHXRJ-UHFFFAOYSA-N 0 0 213.262 0.226 10 0 BCAERN C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1 ZINC000037911960 350290948 /nfs/dbraw/zinc/29/09/48/350290948.db2.gz DXVREANSVZEJGW-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN CC(C)S(=O)(=O)N1CCC(CO)CC1 ZINC000037897052 350290969 /nfs/dbraw/zinc/29/09/69/350290969.db2.gz QIAVJUJMJDFAML-UHFFFAOYSA-N 0 0 221.322 0.429 10 0 BCAERN NC(=O)OCc1cn(Cc2ccccn2)nn1 ZINC000725263227 538089625 /nfs/dbraw/zinc/08/96/25/538089625.db2.gz XSHPDTWQKGLWGY-UHFFFAOYSA-N 0 0 233.231 0.731 10 0 BCAERN Cc1ncsc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000112826795 180317504 /nfs/dbraw/zinc/31/75/04/180317504.db2.gz XVJLSKPQTDJJHL-ZETCQYMHSA-N 0 0 239.300 0.204 10 0 BCAERN CNC(=O)c1ncn2c1N[C@@H](C(F)(F)F)CC2 ZINC000725264761 538091278 /nfs/dbraw/zinc/09/12/78/538091278.db2.gz BSFVXDPAYSENCS-RXMQYKEDSA-N 0 0 248.208 0.989 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)[C@@H]1CSCN1 ZINC000040856951 180343938 /nfs/dbraw/zinc/34/39/38/180343938.db2.gz LQDNZKDNEQSWHD-QMMMGPOBSA-N 0 0 240.332 0.638 10 0 BCAERN Cc1nn(C)c(N2CCCC[C@@H]2C(N)=O)c1N ZINC000042406132 180355395 /nfs/dbraw/zinc/35/53/95/180355395.db2.gz SMTRCNRYLWNMHN-MRVPVSSYSA-N 0 0 237.307 0.155 10 0 BCAERN Cc1nn(C)c(N2C[C@H](C)OC[C@@H]2C)c1N ZINC000036749426 180356159 /nfs/dbraw/zinc/35/61/59/180356159.db2.gz GXXHKZIZXUUQOG-YUMQZZPRSA-N 0 0 224.308 0.924 10 0 BCAERN Cc1nn(C)c(N2CCC[C@H](O)C2)c1N ZINC000036749389 180356251 /nfs/dbraw/zinc/35/62/51/180356251.db2.gz NUAYCSSNMHNMMJ-QMMMGPOBSA-N 0 0 210.281 0.272 10 0 BCAERN Cc1nn(C)c(N2CCO[C@H](C)C2)c1N ZINC000036748917 180357130 /nfs/dbraw/zinc/35/71/30/180357130.db2.gz YJVREUDELWRKSR-SSDOTTSWSA-N 0 0 210.281 0.536 10 0 BCAERN Cc1nn(C)c(NC[C@H]2CCOC2)c1N ZINC000061146736 180358428 /nfs/dbraw/zinc/35/84/28/180358428.db2.gz JELFODIUCPFARC-MRVPVSSYSA-N 0 0 210.281 0.759 10 0 BCAERN CCOC(=O)C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000226789221 350454752 /nfs/dbraw/zinc/45/47/52/350454752.db2.gz OWUSJVCSHFRQKY-DCAQKATOSA-N 0 0 245.319 0.410 10 0 BCAERN CCN(CC)S(=O)(=O)N1CCOC1=O ZINC000033891742 350461841 /nfs/dbraw/zinc/46/18/41/350461841.db2.gz VEYVXQGPEBPEFB-UHFFFAOYSA-N 0 0 222.266 0.025 10 0 BCAERN CCOCCc1c(N)n(C)nc1C(=O)OCC ZINC000725265392 538092736 /nfs/dbraw/zinc/09/27/36/538092736.db2.gz VYHYVXFDDQKKPX-UHFFFAOYSA-N 0 0 241.291 0.758 10 0 BCAERN Cc1nn(CC(=O)Nc2ccn(C)n2)c(C)c1N ZINC000037559995 180384422 /nfs/dbraw/zinc/38/44/22/180384422.db2.gz HQRIVFWERXBNDL-UHFFFAOYSA-N 0 0 248.290 0.454 10 0 BCAERN NC(=O)c1ccc(N2CCC(=O)CC2)cc1 ZINC000034431605 350468242 /nfs/dbraw/zinc/46/82/42/350468242.db2.gz FRHJTBMHMNUPCR-UHFFFAOYSA-N 0 0 218.256 0.955 10 0 BCAERN Cc1nn(C)cc1[C@@H](CC(=O)[O-])[NH+](C)C ZINC000082373458 180381916 /nfs/dbraw/zinc/38/19/16/180381916.db2.gz KVPDTBHUQHUEHR-SECBINFHSA-N 0 0 211.265 0.806 10 0 BCAERN Cc1nn([C@@]2(C)CCS(=O)(=O)C2)c(C)c1N ZINC000037761020 180393181 /nfs/dbraw/zinc/39/31/81/180393181.db2.gz JTPQTWIKXRCBIH-JTQLQIEISA-N 0 0 243.332 0.616 10 0 BCAERN Cc1nn([C@H](C)C(=O)N(C)C)c(C)c1N ZINC000020420559 180393500 /nfs/dbraw/zinc/39/35/00/180393500.db2.gz HSPZUUDELQUGFK-MRVPVSSYSA-N 0 0 210.281 0.731 10 0 BCAERN Nc1cnn(CCNc2ncns2)c1 ZINC000227754445 350513343 /nfs/dbraw/zinc/51/33/43/350513343.db2.gz IMTWSYLEUHEJBZ-UHFFFAOYSA-N 0 0 210.266 0.429 10 0 BCAERN Cc1nn(C[C@@](C)([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588120 180391052 /nfs/dbraw/zinc/39/10/52/180391052.db2.gz OSLVYRVDEZUMJV-SECBINFHSA-N 0 0 231.683 0.955 10 0 BCAERN CCn1cnnc1C(C)(C)S(C)(=O)=O ZINC000228233587 350534536 /nfs/dbraw/zinc/53/45/36/350534536.db2.gz KZUVPHLKYKDLEL-UHFFFAOYSA-N 0 0 217.294 0.578 10 0 BCAERN NC(=S)N1CCC(F)(F)[C@@H](CO)C1 ZINC000403261690 350534726 /nfs/dbraw/zinc/53/47/26/350534726.db2.gz XTVJTKFMPJATSQ-RXMQYKEDSA-N 0 0 210.249 0.180 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1C[C@]12CCOC2 ZINC000725266551 538095109 /nfs/dbraw/zinc/09/51/09/538095109.db2.gz NODGXNLRTQCVDS-CPCISQLKSA-N 0 0 237.259 0.875 10 0 BCAERN CN[C@@H](C(=O)OC)[C@H](C)n1cc(Cl)cn1 ZINC000710776751 538095724 /nfs/dbraw/zinc/09/57/24/538095724.db2.gz YLFSVKXOHGHEDI-POYBYMJQSA-N 0 0 231.683 0.859 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1C[C@H](C)N(C)[C@@H](C)C1 ZINC000228816755 350559495 /nfs/dbraw/zinc/55/94/95/350559495.db2.gz LXTXPGUCDJZWDJ-LPEHRKFASA-N 0 0 214.309 0.874 10 0 BCAERN CCOC(=O)c1n[nH]nc1C12CCN(CC1)C2 ZINC000725266502 538096087 /nfs/dbraw/zinc/09/60/87/538096087.db2.gz FFXBKMQEEVXBLJ-UHFFFAOYSA-N 0 0 236.275 0.329 10 0 BCAERN CN(C)c1ccc(O)cc1S(N)(=O)=O ZINC000095711911 187456039 /nfs/dbraw/zinc/45/60/39/187456039.db2.gz ZAMLRJQZVQOXRA-UHFFFAOYSA-N 0 0 216.262 0.106 10 0 BCAERN OCCN1CCO[C@@H](c2ncco2)CC1 ZINC000616595529 350607561 /nfs/dbraw/zinc/60/75/61/350607561.db2.gz NAWVPZKOUIUHIT-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN Cn1ccnc(N[C@H]2CCC[C@H](O)C2)c1=O ZINC000309502085 350615381 /nfs/dbraw/zinc/61/53/81/350615381.db2.gz LXZPISSIDJEDCD-IUCAKERBSA-N 0 0 223.276 0.496 10 0 BCAERN O=c1[nH]ncn1C[C@H](O)c1ccsc1 ZINC000231991834 350650059 /nfs/dbraw/zinc/65/00/59/350650059.db2.gz ZOTLAWMPQFTAMV-ZETCQYMHSA-N 0 0 211.246 0.367 10 0 BCAERN Nc1ccc(C(=O)N2CCOCC2)cc1N ZINC000021982429 350712710 /nfs/dbraw/zinc/71/27/10/350712710.db2.gz OEKYJLOPJTXIRR-UHFFFAOYSA-N 0 0 221.260 0.323 10 0 BCAERN CCN(CC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000096484159 350678040 /nfs/dbraw/zinc/67/80/40/350678040.db2.gz CSHWGQWKANQLQN-SECBINFHSA-N 0 0 210.277 0.381 10 0 BCAERN Cc1noc(Cc2c(C)nc(N)nc2C)n1 ZINC000026444114 180491569 /nfs/dbraw/zinc/49/15/69/180491569.db2.gz UTLRJGXCMLPHSU-UHFFFAOYSA-N 0 0 219.248 0.958 10 0 BCAERN C[C@H]1OCC[C@@]1(C)N1CCC(=O)CC1=O ZINC000235692646 350722118 /nfs/dbraw/zinc/72/21/18/350722118.db2.gz ZKRBFOXNRRHMPL-LDYMZIIASA-N 0 0 211.261 0.745 10 0 BCAERN CC[C@@H]1C[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])CCO1 ZINC000251896858 362980180 /nfs/dbraw/zinc/98/01/80/362980180.db2.gz WLSIMVUWNBCQQH-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H](CO)C2CCC2)O1 ZINC000617317283 350727419 /nfs/dbraw/zinc/72/74/19/350727419.db2.gz WHPNAXDLJJQROS-FBIMIBRVSA-N 0 0 227.304 0.831 10 0 BCAERN O=C1CCN(C/C=C/Cl)C(=O)CN1 ZINC000236010328 350728389 /nfs/dbraw/zinc/72/83/89/350728389.db2.gz STVDTKUMUWLABU-HNQUOIGGSA-N 0 0 202.641 0.087 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1OC(F)(F)F ZINC000616609592 350803594 /nfs/dbraw/zinc/80/35/94/350803594.db2.gz BZPITFVJLHSIFO-SCSAIBSYSA-N 0 0 234.199 0.148 10 0 BCAERN O=C1NC(=O)[C@H](c2ccc(Br)o2)N1 ZINC000106057502 350803801 /nfs/dbraw/zinc/80/38/01/350803801.db2.gz FJHWEPFYCSPBBH-YFKPBYRVSA-N 0 0 245.032 0.923 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cnoc2)C1 ZINC000616610787 350806982 /nfs/dbraw/zinc/80/69/82/350806982.db2.gz DNGXMYSQEXNXIJ-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN CC(=O)N1CCCC[C@@H]1S(C)(=O)=O ZINC000616614281 350830313 /nfs/dbraw/zinc/83/03/13/350830313.db2.gz BMJYESXSVHYSRM-QMMMGPOBSA-N 0 0 205.279 0.390 10 0 BCAERN C[C@H](Sc1nnnn1C)C(C)(C)O ZINC000306677275 350830946 /nfs/dbraw/zinc/83/09/46/350830946.db2.gz YJJBFDWZUOKFFI-YFKPBYRVSA-N 0 0 202.283 0.462 10 0 BCAERN CC(C)(CO)S[C@H]1CCS(=O)(=O)C1 ZINC000306677943 350833345 /nfs/dbraw/zinc/83/33/45/350833345.db2.gz ATENQPOBXXGZNS-ZETCQYMHSA-N 0 0 224.347 0.678 10 0 BCAERN Cn1ccc(C(=O)NC[C@H]2CCC[C@H]2O)n1 ZINC000231564152 350836244 /nfs/dbraw/zinc/83/62/44/350836244.db2.gz KVLXMLSPBQIIAL-PSASIEDQSA-N 0 0 223.276 0.311 10 0 BCAERN Cc1nn(C)c(N2CC(C)(O)C2)c1C=O ZINC000306684293 350841941 /nfs/dbraw/zinc/84/19/41/350841941.db2.gz ZLJIYHINJBCFCL-UHFFFAOYSA-N 0 0 209.249 0.112 10 0 BCAERN Cc1nsc(N[C@H]2CCC[C@@H]2C(N)=O)n1 ZINC000301754442 180523434 /nfs/dbraw/zinc/52/34/34/180523434.db2.gz WUEILSCMDHIWSJ-BQBZGAKWSA-N 0 0 226.305 0.912 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cccnn1 ZINC000616615972 350851749 /nfs/dbraw/zinc/85/17/49/350851749.db2.gz HIBMXFPYSBHYIT-JTQLQIEISA-N 0 0 241.316 0.963 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cnoc1 ZINC000616615949 350851879 /nfs/dbraw/zinc/85/18/79/350851879.db2.gz ZFZBUDHMAZLVBJ-MRVPVSSYSA-N 0 0 231.277 0.405 10 0 BCAERN CC1(C)C[C@@H]1CNC(=O)[C@H]1COCCN1 ZINC000226350840 350851993 /nfs/dbraw/zinc/85/19/93/350851993.db2.gz RXUMDMDPVWCZDA-RKDXNWHRSA-N 0 0 212.293 0.137 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cnno1 ZINC000616615997 350852073 /nfs/dbraw/zinc/85/20/73/350852073.db2.gz JVIRIZGFJQVRSE-ZETCQYMHSA-N 0 0 231.277 0.556 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1conn1 ZINC000616616041 350853177 /nfs/dbraw/zinc/85/31/77/350853177.db2.gz MSBYSHBDJBHRCL-QMMMGPOBSA-N 0 0 231.277 0.556 10 0 BCAERN CO[C@H]1COCC[C@H]1N1CN=NC1=S ZINC000306707589 350854108 /nfs/dbraw/zinc/85/41/08/350854108.db2.gz NCDKUVHJTCREQG-RQJHMYQMSA-N 0 0 215.278 0.543 10 0 BCAERN CCOC(=O)N1CCCC[C@H]1S(C)(=O)=O ZINC000616616565 350856146 /nfs/dbraw/zinc/85/61/46/350856146.db2.gz IMFOXZWYIOLJLZ-MRVPVSSYSA-N 0 0 235.305 1.000 10 0 BCAERN Cc1nnsc1[C@@H](O)c1cn(C)nn1 ZINC000306734000 350903975 /nfs/dbraw/zinc/90/39/75/350903975.db2.gz UFFXOVXVRWMSPV-LURJTMIESA-N 0 0 211.250 0.057 10 0 BCAERN OCc1nnc(NCc2ccon2)s1 ZINC000306736347 350907348 /nfs/dbraw/zinc/90/73/48/350907348.db2.gz XLBDXEIJCOMFSO-UHFFFAOYSA-N 0 0 212.234 0.631 10 0 BCAERN CC[C@H](C(C)=O)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000252600054 350913086 /nfs/dbraw/zinc/91/30/86/350913086.db2.gz LGGFLEKBEDVTIU-HRDYMLBCSA-N 0 0 220.290 0.007 10 0 BCAERN C[C@@H]1SC[C@H](C(=O)[O-])[NH2+][C@H]1C1CC1 ZINC000252684459 350914047 /nfs/dbraw/zinc/91/40/47/350914047.db2.gz RGKALFQLORUWLU-UIISKDMLSA-N 0 0 201.291 0.943 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2conn2)C1 ZINC000616619219 350926898 /nfs/dbraw/zinc/92/68/98/350926898.db2.gz CVNGBWOYRNETEG-SSDOTTSWSA-N 0 0 231.277 0.209 10 0 BCAERN NC(=O)N1CCC(c2ncccn2)CC1 ZINC000616619826 350928538 /nfs/dbraw/zinc/92/85/38/350928538.db2.gz JPLXBZRSIMZMAU-UHFFFAOYSA-N 0 0 206.249 0.735 10 0 BCAERN [NH3+][C@H]1COCCN(C(=O)NCc2ccccc2)C1 ZINC000306748815 350934762 /nfs/dbraw/zinc/93/47/62/350934762.db2.gz CYLOCDZYRBZLAF-GFCCVEGCSA-N 0 0 249.314 0.556 10 0 BCAERN O[C@H]1CON(c2cnc(Cl)cn2)C1 ZINC000306718359 350878783 /nfs/dbraw/zinc/87/87/83/350878783.db2.gz ISFWDSVBOYFONE-RXMQYKEDSA-N 0 0 201.613 0.243 10 0 BCAERN CNC(=O)c1sc(N(C)C)nc1N ZINC000128910824 350888561 /nfs/dbraw/zinc/88/85/61/350888561.db2.gz GWZIZCLLYFOELG-UHFFFAOYSA-N 0 0 200.267 0.151 10 0 BCAERN O[C@H]1CSC[C@@H]1Cc1cnns1 ZINC000306764136 350995763 /nfs/dbraw/zinc/99/57/63/350995763.db2.gz YXZIOVRSQYTMNH-FSPLSTOPSA-N 0 0 202.304 0.805 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCCCC[C@H]1O ZINC000159803166 351003965 /nfs/dbraw/zinc/00/39/65/351003965.db2.gz DVTHXFYITMPIRT-RKDXNWHRSA-N 0 0 221.322 0.619 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cccnc2)C1 ZINC000616620461 350943766 /nfs/dbraw/zinc/94/37/66/350943766.db2.gz AJWVJBYHHFAEAR-SNVBAGLBSA-N 0 0 241.316 0.465 10 0 BCAERN O=Cc1cccc(CN2CCOCC2)n1 ZINC000382675864 350943811 /nfs/dbraw/zinc/94/38/11/350943811.db2.gz PUKVLDGSEBZLGW-UHFFFAOYSA-N 0 0 206.245 0.726 10 0 BCAERN C[C@@H](NN)c1cnn(C)c1Br ZINC000306775510 351017168 /nfs/dbraw/zinc/01/71/68/351017168.db2.gz WXXJUSOBVIDEQT-SCSAIBSYSA-N 0 0 219.086 0.707 10 0 BCAERN CC(CO)(CO)Nc1ncccc1Cl ZINC000129281947 351019870 /nfs/dbraw/zinc/01/98/70/351019870.db2.gz ZLIISAJUXQNYKO-UHFFFAOYSA-N 0 0 216.668 0.890 10 0 BCAERN CC(C)[S@](=O)N1CCCC[C@@H]1CO ZINC000306795959 351048154 /nfs/dbraw/zinc/04/81/54/351048154.db2.gz HDSBIYBWKPDVDM-RNCFNFMXSA-N 0 0 205.323 0.905 10 0 BCAERN CC(C)[S@@](=O)N1CCCC[C@@H]1CO ZINC000306795958 351048449 /nfs/dbraw/zinc/04/84/49/351048449.db2.gz HDSBIYBWKPDVDM-NOZJJQNGSA-N 0 0 205.323 0.905 10 0 BCAERN C[C@H]1CN(c2nn(C)cc2N)CCS1 ZINC000231662103 351052150 /nfs/dbraw/zinc/05/21/50/351052150.db2.gz ZHCZHSOVXGENGO-ZETCQYMHSA-N 0 0 212.322 0.944 10 0 BCAERN COC[C@]1(C)CCN(C2=NC(=O)CS2)C1 ZINC000306802954 351055367 /nfs/dbraw/zinc/05/53/67/351055367.db2.gz UXEGUBAOQLMSTN-SNVBAGLBSA-N 0 0 228.317 0.974 10 0 BCAERN COC[C@@]1(C)CCN(C2=NC(=O)CS2)C1 ZINC000306802953 351055483 /nfs/dbraw/zinc/05/54/83/351055483.db2.gz UXEGUBAOQLMSTN-JTQLQIEISA-N 0 0 228.317 0.974 10 0 BCAERN NC(=O)CCNc1ncc(Br)cn1 ZINC000067119764 362991951 /nfs/dbraw/zinc/99/19/51/362991951.db2.gz VRRMKJRHMSRXSI-UHFFFAOYSA-N 0 0 245.080 0.526 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000306808991 351061802 /nfs/dbraw/zinc/06/18/02/351061802.db2.gz QRKKJDRVJCZQIP-JIXVBMEVSA-N 0 0 217.334 0.761 10 0 BCAERN Cc1sc(C(=O)N(C)CC(N)=O)cc1N ZINC000040303170 180556554 /nfs/dbraw/zinc/55/65/54/180556554.db2.gz QFVZCFZMPHWOPQ-UHFFFAOYSA-N 0 0 227.289 0.196 10 0 BCAERN Cn1cncc1[C@@H](O)c1cnc(N)s1 ZINC000159844621 351013071 /nfs/dbraw/zinc/01/30/71/351013071.db2.gz NVXVXKAVBOIEDK-SSDOTTSWSA-N 0 0 210.262 0.541 10 0 BCAERN CS(C)(=O)=NC(=O)[C@@H]1CCCCCN1 ZINC000306773505 351015007 /nfs/dbraw/zinc/01/50/07/351015007.db2.gz UNLYUPJVWVIWJS-QMMMGPOBSA-N 0 0 218.322 0.773 10 0 BCAERN NC(=O)N1CCC[C@H](c2cnno2)CC1 ZINC000616629499 351100777 /nfs/dbraw/zinc/10/07/77/351100777.db2.gz QYHJNBVEUQXVSU-ZETCQYMHSA-N 0 0 210.237 0.718 10 0 BCAERN CC(=O)N1CCC[C@H](c2nnc[nH]2)CC1 ZINC000616629820 351100988 /nfs/dbraw/zinc/10/09/88/351100988.db2.gz VCUUZFCTPFIQOC-VIFPVBQESA-N 0 0 208.265 0.921 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](n2ccnc2)C1 ZINC000616630533 351103782 /nfs/dbraw/zinc/10/37/82/351103782.db2.gz ZXZRLGSLSBCQDF-JTQLQIEISA-N 0 0 243.332 0.870 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](C(F)(F)F)CC1 ZINC000616630961 351104379 /nfs/dbraw/zinc/10/43/79/351104379.db2.gz OSDWNJPNWWCERK-LURJTMIESA-N 0 0 246.254 0.854 10 0 BCAERN NS(=O)(=O)Cc1ccnc(Cl)c1 ZINC000052709337 351125924 /nfs/dbraw/zinc/12/59/24/351125924.db2.gz MHKOPMOMEXOEMX-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2cc[nH]n2)C1 ZINC000616631324 351105317 /nfs/dbraw/zinc/10/53/17/351105317.db2.gz WXDZBHJELSGQOP-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1OC(F)(F)F ZINC000616631619 351105920 /nfs/dbraw/zinc/10/59/20/351105920.db2.gz BZPITFVJLHSIFO-BYPYZUCNSA-N 0 0 234.199 0.148 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccc(N)cc2)C1 ZINC000616631742 351108624 /nfs/dbraw/zinc/10/86/24/351108624.db2.gz GBIAUFGWLWAQFW-NSHDSACASA-N 0 0 235.287 0.982 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ccncn2)C1 ZINC000616632490 351112942 /nfs/dbraw/zinc/11/29/42/351112942.db2.gz JYRLNSSJDXDMMN-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccc(N)cc2)C1 ZINC000616632965 351113209 /nfs/dbraw/zinc/11/32/09/351113209.db2.gz GBIAUFGWLWAQFW-LLVKDONJSA-N 0 0 235.287 0.982 10 0 BCAERN COC(=O)N1CCN[C@H](c2ncc[nH]2)C1 ZINC000616632800 351113357 /nfs/dbraw/zinc/11/33/57/351113357.db2.gz WPWDHHQXTMDILP-ZETCQYMHSA-N 0 0 210.237 0.122 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ncco2)C1 ZINC000616633153 351114265 /nfs/dbraw/zinc/11/42/65/351114265.db2.gz MDHKNUFKALJQIY-SSDOTTSWSA-N 0 0 211.221 0.387 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cc[nH]n2)C1 ZINC000616633133 351114654 /nfs/dbraw/zinc/11/46/54/351114654.db2.gz KSKQFRUUKPKHDQ-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN Nc1ccccc1[C@H]1CCCN1S(N)(=O)=O ZINC000616633257 351114760 /nfs/dbraw/zinc/11/47/60/351114760.db2.gz NNXCWPNGWHZYIB-SNVBAGLBSA-N 0 0 241.316 0.609 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cnoc2)C1 ZINC000616633432 351115290 /nfs/dbraw/zinc/11/52/90/351115290.db2.gz WOKNMRWDWJWYDD-SECBINFHSA-N 0 0 225.248 0.777 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccno1 ZINC000616634442 351116865 /nfs/dbraw/zinc/11/68/65/351116865.db2.gz YLNVGIHUYADXMM-SSDOTTSWSA-N 0 0 216.262 0.771 10 0 BCAERN Nc1ccc([C@H]2CCCN2S(N)(=O)=O)cc1 ZINC000616634168 351117193 /nfs/dbraw/zinc/11/71/93/351117193.db2.gz UIVWOMOWSJHADG-SNVBAGLBSA-N 0 0 241.316 0.609 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccc(F)cc2)C1 ZINC000616635027 351118065 /nfs/dbraw/zinc/11/80/65/351118065.db2.gz HZNRJMDMXNLMTA-JTQLQIEISA-N 0 0 223.251 0.851 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccncc1 ZINC000616635148 351118557 /nfs/dbraw/zinc/11/85/57/351118557.db2.gz BYLQCTQHKRDEMZ-JTQLQIEISA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ncc[nH]1 ZINC000616635213 351118577 /nfs/dbraw/zinc/11/85/77/351118577.db2.gz FMDDWYIQKVFEGL-ZETCQYMHSA-N 0 0 210.237 0.122 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccccc2N)C1 ZINC000616635140 351118677 /nfs/dbraw/zinc/11/86/77/351118677.db2.gz MUBALWMNUCQYPZ-JTQLQIEISA-N 0 0 220.276 0.294 10 0 BCAERN CC(=O)N1CCN[C@H](OC(F)(F)F)C1 ZINC000616635064 351118705 /nfs/dbraw/zinc/11/87/05/351118705.db2.gz KQQKRLIHDCBHET-ZCFIWIBFSA-N 0 0 212.171 0.301 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccc(N)c2)C1 ZINC000616635124 351118743 /nfs/dbraw/zinc/11/87/43/351118743.db2.gz MLKWJXVWOJWIOW-LBPRGKRZSA-N 0 0 219.288 0.762 10 0 BCAERN CCOC(=O)[C@@]1(COC)CCCCN1 ZINC000260433497 351074422 /nfs/dbraw/zinc/07/44/22/351074422.db2.gz OLDSJSGJDOHHTJ-JTQLQIEISA-N 0 0 201.266 0.708 10 0 BCAERN NC(=O)c1cccc([C@@H]2C[NH2+]CCN2C(=O)[O-])c1 ZINC000616636242 351124379 /nfs/dbraw/zinc/12/43/79/351124379.db2.gz SUDBAEIUBBEMOL-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)c1cn(C)nn1 ZINC000306811246 351078639 /nfs/dbraw/zinc/07/86/39/351078639.db2.gz WLTBBTXLNJWIIQ-IONNQARKSA-N 0 0 209.249 0.813 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)c1cn(C)nn1 ZINC000306811247 351078810 /nfs/dbraw/zinc/07/88/10/351078810.db2.gz WLTBBTXLNJWIIQ-VXNVDRBHSA-N 0 0 209.249 0.813 10 0 BCAERN COC(=O)[C@@H]1CCCN([S@@](C)=O)C1 ZINC000306811463 351079562 /nfs/dbraw/zinc/07/95/62/351079562.db2.gz WYSJPCSIGYCMSS-FUXBKTLASA-N 0 0 205.279 0.165 10 0 BCAERN CC(C)[S@@](=O)N1CCC(CO)CC1 ZINC000306812111 351081634 /nfs/dbraw/zinc/08/16/34/351081634.db2.gz YHXWRQHCQYNBDU-CYBMUJFWSA-N 0 0 205.323 0.763 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@H]1c1cnno1 ZINC000616622558 351086930 /nfs/dbraw/zinc/08/69/30/351086930.db2.gz DRVRPNYTAKGADH-QMMMGPOBSA-N 0 0 245.304 0.946 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cnco1 ZINC000616624545 351092016 /nfs/dbraw/zinc/09/20/16/351092016.db2.gz SAZYTBKVJYSOOH-QMMMGPOBSA-N 0 0 245.304 0.795 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1C(F)F ZINC000616625681 351094774 /nfs/dbraw/zinc/09/47/74/351094774.db2.gz VLWXNPUUVVXTTR-ZCFIWIBFSA-N 0 0 228.264 0.700 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccc(N)cc1 ZINC000616640881 351146150 /nfs/dbraw/zinc/14/61/50/351146150.db2.gz BJAXBSVVTJKUNG-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](n2ccnc2)C1 ZINC000616654976 351192069 /nfs/dbraw/zinc/19/20/69/351192069.db2.gz OSFLBZGLLHKMAP-SECBINFHSA-N 0 0 245.304 0.064 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1conn1 ZINC000616642108 351151640 /nfs/dbraw/zinc/15/16/40/351151640.db2.gz VSEHIAQEPPFHNH-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1cccnc1 ZINC000616642358 351153247 /nfs/dbraw/zinc/15/32/47/351153247.db2.gz IJHZYQTZROFGRY-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1cnno1 ZINC000616642206 351153453 /nfs/dbraw/zinc/15/34/53/351153453.db2.gz ZZRDUPZIPJHNBF-ZETCQYMHSA-N 0 0 227.220 0.599 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1cnoc1 ZINC000616642317 351153978 /nfs/dbraw/zinc/15/39/78/351153978.db2.gz HQHRQYUYWCBSJL-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN CC(C)(CN1C(=O)CCC1=O)C(N)=S ZINC000129351223 351154331 /nfs/dbraw/zinc/15/43/31/351154331.db2.gz NYSVESPRODNXOM-UHFFFAOYSA-N 0 0 214.290 0.448 10 0 BCAERN Cn1cnnc1S[C@H]1COC(=O)O1 ZINC000306842286 351155839 /nfs/dbraw/zinc/15/58/39/351155839.db2.gz BSZLTIXVDAVAOV-BYPYZUCNSA-N 0 0 201.207 0.400 10 0 BCAERN COC(=O)N1CCO[C@H](OC(F)(F)F)C1 ZINC000616643384 351156326 /nfs/dbraw/zinc/15/63/26/351156326.db2.gz KKGZUDHBLYPPRY-RXMQYKEDSA-N 0 0 229.154 0.948 10 0 BCAERN CCOC(=O)N1CCO[C@H](n2cccn2)C1 ZINC000616643440 351156668 /nfs/dbraw/zinc/15/66/68/351156668.db2.gz MXTFVQSSSUESHO-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN CNC(=S)N[C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000306844834 351158311 /nfs/dbraw/zinc/15/83/11/351158311.db2.gz HTYNFAANIVLMNT-XLPZGREQSA-N 0 0 200.307 0.648 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1csc(-c2csnn2)n1 ZINC000306849497 351159212 /nfs/dbraw/zinc/15/92/12/351159212.db2.gz NVKPNKZGYHQRQJ-RXMQYKEDSA-N 0 0 242.285 0.746 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccc(CO)cc2)C1 ZINC000616643911 351159219 /nfs/dbraw/zinc/15/92/19/351159219.db2.gz IKMCWKYILPKOLA-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN O=c1[nH]c(Cn2cc[nH]c2=S)cs1 ZINC000231710676 351163413 /nfs/dbraw/zinc/16/34/13/351163413.db2.gz KYEHQELRQVAVDZ-UHFFFAOYSA-N 0 0 213.287 0.970 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cnco2)C1 ZINC000616644321 351163424 /nfs/dbraw/zinc/16/34/24/351163424.db2.gz WLYRIMVGECOPKA-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccc(N)c2)C1 ZINC000616646887 351164025 /nfs/dbraw/zinc/16/40/25/351164025.db2.gz OMSNCJRMADMANI-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CC(C)(C)N1CCCOC[C@H]1S(N)(=O)=O ZINC000616646096 351169276 /nfs/dbraw/zinc/16/92/76/351169276.db2.gz SRTLFNXAPOEOIS-MRVPVSSYSA-N 0 0 236.337 0.122 10 0 BCAERN Nc1ccc([C@H]2CN(CCO)CCO2)cc1 ZINC000616646045 351169433 /nfs/dbraw/zinc/16/94/33/351169433.db2.gz WTAIDUHUPMZPQL-GFCCVEGCSA-N 0 0 222.288 0.634 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccnn2)C1 ZINC000616646297 351170434 /nfs/dbraw/zinc/17/04/34/351170434.db2.gz LJXYVQJDVRYPJU-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN Nc1ncccc1[C@H]1COCCCN1CCO ZINC000616646528 351171646 /nfs/dbraw/zinc/17/16/46/351171646.db2.gz PXPHLFZNGZTTGU-LLVKDONJSA-N 0 0 237.303 0.420 10 0 BCAERN OCCN1CCCOC[C@H]1c1ccno1 ZINC000616646441 351171767 /nfs/dbraw/zinc/17/17/67/351171767.db2.gz WKQQXPWKCOFDKM-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ncco1 ZINC000616646806 351172169 /nfs/dbraw/zinc/17/21/69/351172169.db2.gz BEPOZXZRUTXIFH-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCCO[C@H](n2cccn2)C1 ZINC000616650244 351173048 /nfs/dbraw/zinc/17/30/48/351173048.db2.gz BTIRSNBHVYONPY-JTQLQIEISA-N 0 0 209.249 0.651 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](n2cccn2)C1 ZINC000616650219 351173101 /nfs/dbraw/zinc/17/31/01/351173101.db2.gz AJMRTGWFTMBPDC-VIFPVBQESA-N 0 0 245.304 0.064 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccnc2N)C1 ZINC000616647644 351174221 /nfs/dbraw/zinc/17/42/21/351174221.db2.gz XFIGWKMARNQYRH-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1cn[nH]c1 ZINC000616647639 351174230 /nfs/dbraw/zinc/17/42/30/351174230.db2.gz IFQJYYLRWKOFDC-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN COC(=O)[C@H]1COCCCN1C(=O)OC ZINC000616647556 351174336 /nfs/dbraw/zinc/17/43/36/351174336.db2.gz NIJLJDSKDCDRRB-SSDOTTSWSA-N 0 0 217.221 0.017 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1ccno1 ZINC000616647955 351174765 /nfs/dbraw/zinc/17/47/65/351174765.db2.gz INROXQCRCUAHGJ-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cc[nH]n1 ZINC000616647839 351175056 /nfs/dbraw/zinc/17/50/56/351175056.db2.gz GZZACXKEWYGGEM-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN OCC[N@@H+]1CCCO[C@H](n2cccn2)C1 ZINC000616648736 351176346 /nfs/dbraw/zinc/17/63/46/351176346.db2.gz ASZBLYPCBZKJSF-JTQLQIEISA-N 0 0 211.265 0.096 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cn[nH]n1 ZINC000616648603 351176669 /nfs/dbraw/zinc/17/66/69/351176669.db2.gz PJUDTVPHHUVXMG-VIFPVBQESA-N 0 0 210.237 0.115 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccc(C(N)=O)cc2)C1 ZINC000616649150 351177920 /nfs/dbraw/zinc/17/79/20/351177920.db2.gz VKWLDCJAOQBXJB-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN CC(C)(C)N1CCO[C@H](c2cn[nH]n2)C1 ZINC000616649566 351178613 /nfs/dbraw/zinc/17/86/13/351178613.db2.gz ZHDSMRJKPAWQCC-VIFPVBQESA-N 0 0 210.281 0.977 10 0 BCAERN Nc1cccc([C@@H]2CN(CCO)CCO2)c1 ZINC000616649557 351179358 /nfs/dbraw/zinc/17/93/58/351179358.db2.gz ZCWRWWPKYFDDHA-LBPRGKRZSA-N 0 0 222.288 0.634 10 0 BCAERN CC(C)(C)[C@@H]1COCCCN1S(N)(=O)=O ZINC000616649750 351179662 /nfs/dbraw/zinc/17/96/62/351179662.db2.gz XSJUCIXPHZTAPA-QMMMGPOBSA-N 0 0 236.337 0.327 10 0 BCAERN OCC[N@@H+]1CCCO[C@H](c2c[nH]cn2)C1 ZINC000616649876 351179847 /nfs/dbraw/zinc/17/98/47/351179847.db2.gz MYQCWJQLMZVIGD-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN COC(=O)N1CCCO[C@H](c2c[nH]cn2)C1 ZINC000616651097 351181970 /nfs/dbraw/zinc/18/19/70/351181970.db2.gz LWLQTVRSVAIZFC-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN C[C@@H]1CC[C@H](NS(=O)(=O)N(C)C)[C@H]1C ZINC000306858409 351185303 /nfs/dbraw/zinc/18/53/03/351185303.db2.gz CIVOGMWOVOHEHT-VGMNWLOBSA-N 0 0 220.338 0.817 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cccnc2)C1 ZINC000616651739 351189109 /nfs/dbraw/zinc/18/91/09/351189109.db2.gz WZDNOFXCEASPEM-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ncco1 ZINC000616637470 351132930 /nfs/dbraw/zinc/13/29/30/351132930.db2.gz MSDKZMYKJLMEEJ-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN COCCNc1cc(Br)nc(N)n1 ZINC000306825175 351135023 /nfs/dbraw/zinc/13/50/23/351135023.db2.gz WAJDIXCSLGPFGF-UHFFFAOYSA-N 0 0 247.096 0.880 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cn[nH]c1 ZINC000616637829 351136038 /nfs/dbraw/zinc/13/60/38/351136038.db2.gz ZICUNLFDMRAGNF-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN CC(C)(C)N1CCOC[C@@H]1S(C)(=O)=O ZINC000616638638 351140727 /nfs/dbraw/zinc/14/07/27/351140727.db2.gz ZDPAWGIJQSPMTC-QMMMGPOBSA-N 0 0 221.322 0.488 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cccnn1 ZINC000616638725 351141170 /nfs/dbraw/zinc/14/11/70/351141170.db2.gz FTHIZAIZDFWYEO-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1cn[nH]n1 ZINC000616639331 351143002 /nfs/dbraw/zinc/14/30/02/351143002.db2.gz LMKVVFNSEPAWSD-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccc(N)cc2)C1 ZINC000616655053 351191869 /nfs/dbraw/zinc/19/18/69/351191869.db2.gz SQQPEGIBIMFKAJ-SNVBAGLBSA-N 0 0 220.276 0.294 10 0 BCAERN NS(=O)(=O)N1c2ccccc2CC[C@@H]1F ZINC000616669790 351229344 /nfs/dbraw/zinc/22/93/44/351229344.db2.gz WOYHRKKMQMLWMF-SECBINFHSA-N 0 0 230.264 0.938 10 0 BCAERN CO[C@H]1CCc2ccccc2N1S(N)(=O)=O ZINC000616670111 351231578 /nfs/dbraw/zinc/23/15/78/351231578.db2.gz ZCBBSZUQHFAGIX-JTQLQIEISA-N 0 0 242.300 0.615 10 0 BCAERN CN1c2ccccc2CC[C@H]1S(N)(=O)=O ZINC000616671936 351237364 /nfs/dbraw/zinc/23/73/64/351237364.db2.gz XVKRIZWBNLELIY-SNVBAGLBSA-N 0 0 226.301 0.684 10 0 BCAERN OCCN1CC[C@H](c2nn[nH]n2)c2ccccc21 ZINC000616676361 351240891 /nfs/dbraw/zinc/24/08/91/351240891.db2.gz TXXFAKITUBWWPO-JTQLQIEISA-N 0 0 245.286 0.534 10 0 BCAERN COC(=O)N1CCO[C@@H](n2ccnc2)C1 ZINC000616675402 351243066 /nfs/dbraw/zinc/24/30/66/351243066.db2.gz BBXIGZPXJPMVJI-MRVPVSSYSA-N 0 0 211.221 0.480 10 0 BCAERN COC(=O)N1CCO[C@@H](n2cccn2)C1 ZINC000616677728 351244749 /nfs/dbraw/zinc/24/47/49/351244749.db2.gz STLRDARFMIBTQA-MRVPVSSYSA-N 0 0 211.221 0.480 10 0 BCAERN CC[C@@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616681502 351250173 /nfs/dbraw/zinc/25/01/73/351250173.db2.gz WLDRGZYYSYRRET-MRVPVSSYSA-N 0 0 241.316 0.901 10 0 BCAERN CCOC(=O)N1C[C@@H](C(N)=O)Nc2ccccc21 ZINC000616683572 351252134 /nfs/dbraw/zinc/25/21/34/351252134.db2.gz BZSIOXDEASWLKJ-VIFPVBQESA-N 0 0 249.270 0.929 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@H]1c1cn[nH]n1 ZINC000616684559 351255109 /nfs/dbraw/zinc/25/51/09/351255109.db2.gz VBRFIRFOINLKEP-JTQLQIEISA-N 0 0 244.258 0.857 10 0 BCAERN CCOC(=O)N1c2ccccc2NC[C@@H]1C(N)=O ZINC000616685967 351255621 /nfs/dbraw/zinc/25/56/21/351255621.db2.gz XZWSRUVJHQZPFX-SNVBAGLBSA-N 0 0 249.270 0.929 10 0 BCAERN NS(=O)(=O)N1c2ccccc2NC[C@@H]1F ZINC000616685958 351255754 /nfs/dbraw/zinc/25/57/54/351255754.db2.gz XKRFXXHDDCVUJU-MRVPVSSYSA-N 0 0 231.252 0.418 10 0 BCAERN [NH3+]CCN1C[C@H](C(=O)[O-])Nc2ccccc21 ZINC000616686113 351256228 /nfs/dbraw/zinc/25/62/28/351256228.db2.gz XERGZJUITDZLSY-SECBINFHSA-N 0 0 221.260 0.330 10 0 BCAERN CO[C@H]1CNc2ccccc2N1C(N)=O ZINC000616685681 351257442 /nfs/dbraw/zinc/25/74/42/351257442.db2.gz UCZQUNNFOJAJFW-VIFPVBQESA-N 0 0 207.233 0.970 10 0 BCAERN NS(=O)(=O)N[C@H]1CCCCC1(F)F ZINC000306868213 351258414 /nfs/dbraw/zinc/25/84/14/351258414.db2.gz QFUYBYFKBHAVFR-YFKPBYRVSA-N 0 0 214.237 0.357 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cnno2)C1 ZINC000616654496 351195641 /nfs/dbraw/zinc/19/56/41/351195641.db2.gz FXNKRJKJPZTSAY-SECBINFHSA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cc[nH]n2)C1 ZINC000616654555 351196622 /nfs/dbraw/zinc/19/66/22/351196622.db2.gz HRNLOLOFDQIVSU-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccccn1 ZINC000616657046 351197422 /nfs/dbraw/zinc/19/74/22/351197422.db2.gz HGRZVUUFQJIQDZ-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cc[nH]n1 ZINC000616656954 351197456 /nfs/dbraw/zinc/19/74/56/351197456.db2.gz QOLOMNCOAGKHGT-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ncc[nH]1 ZINC000616656784 351197461 /nfs/dbraw/zinc/19/74/61/351197461.db2.gz NYINUIZIMXBEGZ-VIFPVBQESA-N 0 0 209.249 0.720 10 0 BCAERN CCOC(=O)N1CCOC[C@H](C(=O)OC)C1 ZINC000616657425 351199100 /nfs/dbraw/zinc/19/91/00/351199100.db2.gz FTJCTAXEGRDZLD-MRVPVSSYSA-N 0 0 231.248 0.264 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cncnc1 ZINC000616655823 351201304 /nfs/dbraw/zinc/20/13/04/351201304.db2.gz DRDSCYLBURZDQL-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1ccno1 ZINC000616655861 351201900 /nfs/dbraw/zinc/20/19/00/351201900.db2.gz GLVIYBCFADPRJK-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCOCC[C@H]1C(F)(F)F ZINC000616656160 351202258 /nfs/dbraw/zinc/20/22/58/351202258.db2.gz LASAWYKDXOLARH-YFKPBYRVSA-N 0 0 212.171 0.718 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1C(F)F ZINC000616656581 351203421 /nfs/dbraw/zinc/20/34/21/351203421.db2.gz FZLXHBOBWYEUDX-ZCFIWIBFSA-N 0 0 229.248 0.302 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616656525 351203430 /nfs/dbraw/zinc/20/34/30/351203430.db2.gz CTFLEPPNBZDCAT-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cncnc1 ZINC000616656551 351203433 /nfs/dbraw/zinc/20/34/33/351203433.db2.gz DRDSCYLBURZDQL-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2cn[nH]c2)C1 ZINC000616658948 351205229 /nfs/dbraw/zinc/20/52/29/351205229.db2.gz LSPVMYNUQQIWBL-SNVBAGLBSA-N 0 0 239.275 0.982 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccnnc1 ZINC000616658994 351205473 /nfs/dbraw/zinc/20/54/73/351205473.db2.gz XFLCRGFQVJYRBN-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN OCCN1CCOC[C@H](c2cocn2)C1 ZINC000616659212 351206143 /nfs/dbraw/zinc/20/61/43/351206143.db2.gz HVSFYIGTPFYWDB-SECBINFHSA-N 0 0 212.249 0.083 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cocn1 ZINC000616659194 351206289 /nfs/dbraw/zinc/20/62/89/351206289.db2.gz ZWKVIADZHSTEQB-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ccnnc2)C1 ZINC000616660246 351209745 /nfs/dbraw/zinc/20/97/45/351209745.db2.gz UWPFTZJJCBGZOW-SNVBAGLBSA-N 0 0 237.259 0.659 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cnco2)C1 ZINC000616661894 351211709 /nfs/dbraw/zinc/21/17/09/351211709.db2.gz UXTLPRMSWHNLLA-QMMMGPOBSA-N 0 0 226.232 0.857 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1cocn1 ZINC000616660671 351212984 /nfs/dbraw/zinc/21/29/84/351212984.db2.gz VSUIFUMDFDMYRD-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCOC[C@H](OC(F)(F)F)C1 ZINC000616661044 351213809 /nfs/dbraw/zinc/21/38/09/351213809.db2.gz ZPIVORDSCZOVDW-ZCFIWIBFSA-N 0 0 243.181 0.990 10 0 BCAERN CC(C)(C)N1CCOC[C@H](S(C)(=O)=O)C1 ZINC000616661253 351214019 /nfs/dbraw/zinc/21/40/19/351214019.db2.gz QUBVJXUUVWVORW-SECBINFHSA-N 0 0 235.349 0.530 10 0 BCAERN CC(C)[C@@H]1COCCN(S(C)(=O)=O)C1 ZINC000616663097 351214576 /nfs/dbraw/zinc/21/45/76/351214576.db2.gz HBBISFYGEABXOP-VIFPVBQESA-N 0 0 221.322 0.550 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ncc[nH]2)CC1 ZINC000616663043 351214814 /nfs/dbraw/zinc/21/48/14/351214814.db2.gz PJMMHIKTIJEZHS-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@@H](C(N)=O)CC1 ZINC000616663015 351214876 /nfs/dbraw/zinc/21/48/76/351214876.db2.gz OIAMSVAYCGSMKN-MRVPVSSYSA-N 0 0 244.291 0.498 10 0 BCAERN CCOC(=O)N1CCO[C@H](OC)CC1 ZINC000616662951 351214886 /nfs/dbraw/zinc/21/48/86/351214886.db2.gz FPINZLIZCCQNIW-QMMMGPOBSA-N 0 0 203.238 0.838 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccccn2)C1 ZINC000616663206 351215047 /nfs/dbraw/zinc/21/50/47/351215047.db2.gz HYTSNTSYOGTSDF-SECBINFHSA-N 0 0 221.260 0.576 10 0 BCAERN COC(=O)N1CCO[C@@H](c2conn2)CC1 ZINC000616663555 351216110 /nfs/dbraw/zinc/21/61/10/351216110.db2.gz SLKFQSXJGVIZKX-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN COC(=O)N1CCO[C@@H](CCO)CC1 ZINC000616663591 351216248 /nfs/dbraw/zinc/21/62/48/351216248.db2.gz TZOPGPFESWFEKX-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CCOC(=O)N1CCO[C@@H]([NH2+]C)CC1 ZINC000616662324 351217686 /nfs/dbraw/zinc/21/76/86/351217686.db2.gz GPFWSJMHLRVDSO-MRVPVSSYSA-N 0 0 202.254 0.411 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ncccn2)C1 ZINC000616664257 351219252 /nfs/dbraw/zinc/21/92/52/351219252.db2.gz RTZPWINBHKJDNZ-SNVBAGLBSA-N 0 0 221.260 0.439 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2cocn2)C1 ZINC000616664452 351219741 /nfs/dbraw/zinc/21/97/41/351219741.db2.gz SXGAKLREWXUJKQ-QMMMGPOBSA-N 0 0 246.288 0.050 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cn[nH]c2)C1 ZINC000616664529 351219831 /nfs/dbraw/zinc/21/98/31/351219831.db2.gz VUFIUKYTEGRZRW-JTQLQIEISA-N 0 0 209.249 0.372 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cccc(N)n2)C1 ZINC000616664477 351219937 /nfs/dbraw/zinc/21/99/37/351219937.db2.gz USNJDPYSKHKSJP-JTQLQIEISA-N 0 0 235.287 0.626 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccc(N)n2)CC1 ZINC000616665056 351221321 /nfs/dbraw/zinc/22/13/21/351221321.db2.gz JDXUQUKTLZSIOD-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cnco2)CC1 ZINC000616665071 351221476 /nfs/dbraw/zinc/22/14/76/351221476.db2.gz KKAIXKZWNHPVPQ-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccnc2N)CC1 ZINC000616665254 351222166 /nfs/dbraw/zinc/22/21/66/351222166.db2.gz DLGSYCRKKJHLIH-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccncc2)CC1 ZINC000616665300 351222252 /nfs/dbraw/zinc/22/22/52/351222252.db2.gz REHPIFCMQUYGQK-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccno2)CC1 ZINC000616665240 351222496 /nfs/dbraw/zinc/22/24/96/351222496.db2.gz CPIRIZAZUPVHCN-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCO[C@H](n2ccnc2)CC1 ZINC000616665479 351222647 /nfs/dbraw/zinc/22/26/47/351222647.db2.gz KVECNXJLENQKNV-JTQLQIEISA-N 0 0 209.249 0.651 10 0 BCAERN NC(=O)N1CCO[C@H](n2cccn2)CC1 ZINC000616665861 351223401 /nfs/dbraw/zinc/22/34/01/351223401.db2.gz AJSNRIGECDYPTR-QMMMGPOBSA-N 0 0 210.237 0.183 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccc(N)n2)CC1 ZINC000616666236 351225878 /nfs/dbraw/zinc/22/58/78/351225878.db2.gz JDXUQUKTLZSIOD-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cn[nH]n2)CC1 ZINC000616666310 351225900 /nfs/dbraw/zinc/22/59/00/351225900.db2.gz NRZPHFOSKLWDLO-SECBINFHSA-N 0 0 210.237 0.115 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccon2)CC1 ZINC000616666550 351226452 /nfs/dbraw/zinc/22/64/52/351226452.db2.gz YCYKFPDHCUCAAB-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cnco2)CC1 ZINC000616666591 351226553 /nfs/dbraw/zinc/22/65/53/351226553.db2.gz ZPBAXNZAISRXRF-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)[C@@H]1CCc2ccccc2N1C(N)=O ZINC000616668664 351227234 /nfs/dbraw/zinc/22/72/34/351227234.db2.gz CENXPATVISPGSQ-VIFPVBQESA-N 0 0 219.244 0.372 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ncco2)CC1 ZINC000616666774 351227518 /nfs/dbraw/zinc/22/75/18/351227518.db2.gz VTVHHFRJYOHCNN-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN OCCN1c2ccccc2CC[C@H]1CO ZINC000616668577 351227606 /nfs/dbraw/zinc/22/76/06/351227606.db2.gz ACGVBSZQIJUYPZ-NSHDSACASA-N 0 0 207.273 0.792 10 0 BCAERN [NH3+]CCN1c2ccccc2CC[C@H]1c1nnn[n-]1 ZINC000616668608 351227630 /nfs/dbraw/zinc/22/76/30/351227630.db2.gz AXRSNCJIMLSDGO-NSHDSACASA-N 0 0 244.302 0.652 10 0 BCAERN COc1cnc(CS(C)(=O)=O)nc1Cl ZINC000306887536 351294410 /nfs/dbraw/zinc/29/44/10/351294410.db2.gz QRXSBOVYWPUWOS-UHFFFAOYSA-N 0 0 236.680 0.683 10 0 BCAERN C[C@H]1COc2ccccc2[C@]1(O)C(N)=O ZINC000168111627 351294632 /nfs/dbraw/zinc/29/46/32/351294632.db2.gz JXCZDWNMAJSUGM-CPCISQLKSA-N 0 0 207.229 0.388 10 0 BCAERN Cc1cnc([C@@H](O)c2cnn(C)n2)s1 ZINC000306888820 351295876 /nfs/dbraw/zinc/29/58/76/351295876.db2.gz WQFLAWAJPHUXKT-ZETCQYMHSA-N 0 0 210.262 0.662 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCNC(C)(C)C1 ZINC000306890129 351298222 /nfs/dbraw/zinc/29/82/22/351298222.db2.gz YLYMSQRFTYAHLF-QMMMGPOBSA-N 0 0 200.282 0.533 10 0 BCAERN CC[N@@H+]1CC[C@H](Nc2nc(N)ns2)C1 ZINC000306889726 351299573 /nfs/dbraw/zinc/29/95/73/351299573.db2.gz XUIDEOYNRVCOND-LURJTMIESA-N 0 0 213.310 0.626 10 0 BCAERN O=S1(=O)CCC[C@@H](NCC(F)F)C1 ZINC000068941654 351299840 /nfs/dbraw/zinc/29/98/40/351299840.db2.gz QKAPDVJVHAOBKS-ZCFIWIBFSA-N 0 0 213.249 0.418 10 0 BCAERN CCC[C@H](CNC(=O)[C@@H]1CNC(=O)C1)OCC ZINC000628347104 351304469 /nfs/dbraw/zinc/30/44/69/351304469.db2.gz IAKNAJDTZZASPV-VHSXEESVSA-N 0 0 242.319 0.444 10 0 BCAERN CCC[C@@H](CNC(=O)[C@H]1CNC(=O)C1)OCC ZINC000628347105 351304678 /nfs/dbraw/zinc/30/46/78/351304678.db2.gz IAKNAJDTZZASPV-ZJUUUORDSA-N 0 0 242.319 0.444 10 0 BCAERN CC[S@@](=O)n1nc(N)nc1Br ZINC000306905846 351320443 /nfs/dbraw/zinc/32/04/43/351320443.db2.gz LQTBVHOTPKNWAH-LLVKDONJSA-N 0 0 239.098 0.155 10 0 BCAERN C[C@H](c1nc(N)nc(Cl)n1)S(C)(=O)=O ZINC000168023790 351266004 /nfs/dbraw/zinc/26/60/04/351266004.db2.gz DYBGACCJQHPTGF-GSVOUGTGSA-N 0 0 236.684 0.213 10 0 BCAERN CN(O)S(=O)(=O)c1ccc(Cl)nc1 ZINC000306874949 351268904 /nfs/dbraw/zinc/26/89/04/351268904.db2.gz AULUZVWHYMZNOL-UHFFFAOYSA-N 0 0 222.653 0.745 10 0 BCAERN O=C1NCC[C@H]1NCc1cnc2ccccc2n1 ZINC000628336989 351278150 /nfs/dbraw/zinc/27/81/50/351278150.db2.gz UPBFMSVDQOWGSO-GFCCVEGCSA-N 0 0 242.282 0.608 10 0 BCAERN Cc1[nH]nc(N[S@@](=O)C(C)C)c1N ZINC000306946932 351373083 /nfs/dbraw/zinc/37/30/83/351373083.db2.gz NZIOJNOCNGIHAP-ZDUSSCGKSA-N 0 0 202.283 0.784 10 0 BCAERN COC(=O)c1cn([C@H]2CCC[C@H]2O)nn1 ZINC000231845846 351405317 /nfs/dbraw/zinc/40/53/17/351405317.db2.gz JPZKEEHDUZTHEI-JGVFFNPUSA-N 0 0 211.221 0.151 10 0 BCAERN Cn1ncc(COC2CCC(=O)CC2)n1 ZINC000306962914 351384455 /nfs/dbraw/zinc/38/44/55/351384455.db2.gz GVJCYOSWJYKPPM-UHFFFAOYSA-N 0 0 209.249 0.843 10 0 BCAERN C[C@H]1C[C@]1(O)c1c(Br)nnn1C ZINC000306966662 351385203 /nfs/dbraw/zinc/38/52/03/351385203.db2.gz LNMGIGVJKBAYLE-MHTLYPKNSA-N 0 0 232.081 0.805 10 0 BCAERN C[C@@H]1C[C@@]1(O)c1c(Br)nnn1C ZINC000306966660 351385507 /nfs/dbraw/zinc/38/55/07/351385507.db2.gz LNMGIGVJKBAYLE-FBCQKBJTSA-N 0 0 232.081 0.805 10 0 BCAERN C[C@@H]1CSC[C@H]1NC(=O)[C@@H]1CCO1 ZINC000306968458 351386443 /nfs/dbraw/zinc/38/64/43/351386443.db2.gz QWTMDTQLJRSOOC-PRJMDXOYSA-N 0 0 201.291 0.643 10 0 BCAERN C[C@@]12C[C@H](C(=O)[O-])[NH2+][C@H]1CCCCC2=O ZINC000606241659 351406656 /nfs/dbraw/zinc/40/66/56/351406656.db2.gz RFMSIBIXNICGTN-VHSKPIJISA-N 0 0 211.261 0.951 10 0 BCAERN COC(=O)CN[C@@H](C)C(=O)NCc1ccco1 ZINC000034937933 351352062 /nfs/dbraw/zinc/35/20/62/351352062.db2.gz IXHZAIRKKGOBJL-QMMMGPOBSA-N 0 0 240.259 0.047 10 0 BCAERN COCCCNC(=O)[C@H](C)NCc1ccco1 ZINC000034938479 351353263 /nfs/dbraw/zinc/35/32/63/351353263.db2.gz UZCGJDDEFVAVQN-JTQLQIEISA-N 0 0 240.303 0.910 10 0 BCAERN Cn1cnn(Cc2ccnc(Cl)n2)c1=O ZINC000306933836 351359184 /nfs/dbraw/zinc/35/91/84/351359184.db2.gz GKOUZYBNNXIZNO-UHFFFAOYSA-N 0 0 225.639 0.074 10 0 BCAERN O=C1N[C@@H](CNc2ncns2)CO1 ZINC000306935580 351360231 /nfs/dbraw/zinc/36/02/31/351360231.db2.gz HEKIEVBYFOEWLE-BYPYZUCNSA-N 0 0 200.223 0.058 10 0 BCAERN CC1(C)[C@H]([NH3+])C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000307021528 351429702 /nfs/dbraw/zinc/42/97/02/351429702.db2.gz XEIKVRHULZKXMJ-UHNVWZDZSA-N 0 0 210.199 0.791 10 0 BCAERN Cn1cnc(C[N@@H+]2CC[C@H](C(=O)[O-])C2)c1 ZINC000307021617 351429912 /nfs/dbraw/zinc/42/99/12/351429912.db2.gz CBCOENADPPRDAC-QMMMGPOBSA-N 0 0 209.249 0.327 10 0 BCAERN CC(=O)NC1CN(c2ccnc(Cl)n2)C1 ZINC000307029375 351430502 /nfs/dbraw/zinc/43/05/02/351430502.db2.gz CFDJAOVTHNVFLA-UHFFFAOYSA-N 0 0 226.667 0.455 10 0 BCAERN C[C@H]1CN(C2CCC(=O)CC2)CC(=O)N1 ZINC000307026963 351435393 /nfs/dbraw/zinc/43/53/93/351435393.db2.gz YXVINDCIHXXECH-QMMMGPOBSA-N 0 0 210.277 0.318 10 0 BCAERN OCc1nc(S[C@@H]2CCCO2)n[nH]1 ZINC000307027013 351435462 /nfs/dbraw/zinc/43/54/62/351435462.db2.gz ZEVSMKORZOCQEE-ZCFIWIBFSA-N 0 0 201.251 0.526 10 0 BCAERN CC1(NC(=O)[C@@H]2CSCN2)CCC1 ZINC000228860152 351439967 /nfs/dbraw/zinc/43/99/67/351439967.db2.gz QGKBXUQNZPSTAL-ZETCQYMHSA-N 0 0 200.307 0.708 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)n[nH]1)C(F)F ZINC000307051658 351453334 /nfs/dbraw/zinc/45/33/34/351453334.db2.gz SWTYCQIFGDUMHC-GSVOUGTGSA-N 0 0 204.180 0.375 10 0 BCAERN CN1CCN(C(=O)c2cnn3ccncc23)CC1 ZINC000231909319 351456332 /nfs/dbraw/zinc/45/63/32/351456332.db2.gz OYSRDQNOPFTFLP-UHFFFAOYSA-N 0 0 245.286 0.117 10 0 BCAERN Cc1cc([C@@H]2NC(=S)NC2=O)sn1 ZINC000404443418 351459245 /nfs/dbraw/zinc/45/92/45/351459245.db2.gz YVAOGIKCBHULCS-YFKPBYRVSA-N 0 0 213.287 0.497 10 0 BCAERN CC1(C)C[C@@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307060966 351459814 /nfs/dbraw/zinc/45/98/14/351459814.db2.gz KGGIARQQVGDUAK-RXMQYKEDSA-N 0 0 215.278 0.571 10 0 BCAERN Cn1ncc(C(=O)C[C@H]2CCCCO2)n1 ZINC000307063638 351460910 /nfs/dbraw/zinc/46/09/10/351460910.db2.gz PQLHQBJZRQCFMX-MRVPVSSYSA-N 0 0 209.249 0.957 10 0 BCAERN O=CNCCn1cc(Br)cn1 ZINC000307066599 351462381 /nfs/dbraw/zinc/46/23/81/351462381.db2.gz KCWXSVDXEAUIJN-UHFFFAOYSA-N 0 0 218.054 0.392 10 0 BCAERN CCn1cnc(C(=O)c2cn(C)cn2)c1 ZINC000307068628 351463306 /nfs/dbraw/zinc/46/33/06/351463306.db2.gz XBZKWUJYOUECLB-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN COC(=O)c1cn(Cc2ncccc2C)nn1 ZINC000231847477 351408546 /nfs/dbraw/zinc/40/85/46/351408546.db2.gz GVDOHKXTLCKDGZ-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN C[C@H]1SCC[C@@H]1[NH2+]Cc1n[nH]c(=O)[n-]1 ZINC000307001000 351413604 /nfs/dbraw/zinc/41/36/04/351413604.db2.gz BYHKZXRONUATSR-RITPCOANSA-N 0 0 214.294 0.082 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CCS[C@@H](C)CC1 ZINC000307006814 351415685 /nfs/dbraw/zinc/41/56/85/351415685.db2.gz FWDMJNKPIYDIOQ-JGVFFNPUSA-N 0 0 202.323 0.688 10 0 BCAERN O=S1(=O)CCc2nc(Cl)nc(O)c21 ZINC000307012326 351420039 /nfs/dbraw/zinc/42/00/39/351420039.db2.gz MBLPHZGKNPGOQF-UHFFFAOYSA-N 0 0 220.637 0.165 10 0 BCAERN O=C1C[S@@](=O)c2ncc(F)cc2N1 ZINC000307018263 351423720 /nfs/dbraw/zinc/42/37/20/351423720.db2.gz TVLRZQDQSSZHGB-CYBMUJFWSA-N 0 0 200.194 0.280 10 0 BCAERN Cc1nnc(CN2CC[C@H](CO)C2)s1 ZINC000307018412 351423747 /nfs/dbraw/zinc/42/37/47/351423747.db2.gz QVOPTNOFEMYRTB-QMMMGPOBSA-N 0 0 213.306 0.661 10 0 BCAERN O=C1NCC[C@H]1N[C@H]1CCCC1(F)F ZINC000307147386 351499926 /nfs/dbraw/zinc/49/99/26/351499926.db2.gz OSAATALUYMTCHQ-RQJHMYQMSA-N 0 0 204.220 0.652 10 0 BCAERN Cc1nc([C@]2(O)CCS(=O)(=O)C2)cs1 ZINC000307148681 351502974 /nfs/dbraw/zinc/50/29/74/351502974.db2.gz QKLJBVLTECLBJG-QMMMGPOBSA-N 0 0 233.314 0.458 10 0 BCAERN C[S@@](=N)(=O)N1CCN(C2CCC2)CC1 ZINC000404546674 351503073 /nfs/dbraw/zinc/50/30/73/351503073.db2.gz KNBLHLPABYKEPY-AWEZNQCLSA-N 0 0 217.338 0.748 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](N)C(=O)[O-])[C@@H](C)C1 ZINC000252100251 363039460 /nfs/dbraw/zinc/03/94/60/363039460.db2.gz GCIBTJLPZXHGAQ-VGMNWLOBSA-N 0 0 200.282 0.519 10 0 BCAERN C[S@@](N)(=O)=Nc1nc(Cl)ncc1F ZINC000404559012 351507385 /nfs/dbraw/zinc/50/73/85/351507385.db2.gz AIVKYGQTXLLQMT-ZDUSSCGKSA-N 0 0 224.648 0.872 10 0 BCAERN O=C1[C@@H]2CCC[C@@H]2C(=O)N1CC[C@H]1CO1 ZINC000307156695 351507696 /nfs/dbraw/zinc/50/76/96/351507696.db2.gz XCUFQFVACGFIMC-XHNCKOQMSA-N 0 0 209.245 0.560 10 0 BCAERN COCCNC1=N[C@]2(CCOC2)CS1 ZINC000307160123 351510917 /nfs/dbraw/zinc/51/09/17/351510917.db2.gz JQLWNAGNDRUFSD-VIFPVBQESA-N 0 0 216.306 0.484 10 0 BCAERN C[C@@H]([NH3+])CNc1ncc(Cl)c(=O)[n-]1 ZINC000307083083 351471021 /nfs/dbraw/zinc/47/10/21/351471021.db2.gz QMWXCGDHYRHLHX-SCSAIBSYSA-N 0 0 202.645 0.595 10 0 BCAERN O=c1[nH]ccn1-c1cnc(Br)cn1 ZINC000231930966 351474387 /nfs/dbraw/zinc/47/43/87/351474387.db2.gz HJSVFLRJKVRFQF-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN NS(=O)(=O)Cc1csc(Cl)n1 ZINC000307108020 351483150 /nfs/dbraw/zinc/48/31/50/351483150.db2.gz ZUXWRWYCCZODLU-UHFFFAOYSA-N 0 0 212.683 0.585 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C)[C@@H]1CN ZINC000226344516 351529475 /nfs/dbraw/zinc/52/94/75/351529475.db2.gz VKNSJFMNGFUPPC-VGMNWLOBSA-N 0 0 200.282 0.519 10 0 BCAERN O=[S@](c1ccccc1F)[C@@H]1COC[C@@H]1O ZINC000307166916 351537926 /nfs/dbraw/zinc/53/79/26/351537926.db2.gz QIPNCDYAALXLQH-SVIKCVJRSA-N 0 0 230.260 0.693 10 0 BCAERN Cn1c(-c2cccs2)nnc1S(C)(=O)=O ZINC000028760336 180608625 /nfs/dbraw/zinc/60/86/25/180608625.db2.gz UVRYKOHAXXGPIY-UHFFFAOYSA-N 0 0 243.313 0.947 10 0 BCAERN Cn1c(=O)[nH]c2c1ncnc2Br ZINC000082349697 180608954 /nfs/dbraw/zinc/60/89/54/180608954.db2.gz HPCCNPMHUWKSDF-UHFFFAOYSA-N 0 0 229.037 0.419 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@](C)(N)C(=O)[O-])[C@H](C)C1 ZINC000252106751 363067342 /nfs/dbraw/zinc/06/73/42/363067342.db2.gz HCYMKNVLWXRUGY-FXPVBKGRSA-N 0 0 214.309 0.909 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@](C)(N)C(=O)[O-])[C@@H](C)C1 ZINC000252106752 363067605 /nfs/dbraw/zinc/06/76/05/363067605.db2.gz HCYMKNVLWXRUGY-YWVKMMECSA-N 0 0 214.309 0.909 10 0 BCAERN CC[C@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093077 351564297 /nfs/dbraw/zinc/56/42/97/351564297.db2.gz PNRDWYRAPCMQFC-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@@H](CO)C2)s1 ZINC000088093256 351564724 /nfs/dbraw/zinc/56/47/24/351564724.db2.gz CSQBKEANJDBJJJ-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN Cn1c2[nH]c(=O)cnc2c(=O)[nH]c1=S ZINC000101676712 180613050 /nfs/dbraw/zinc/61/30/50/180613050.db2.gz SFAPTPOQQNHNGG-UHFFFAOYSA-N 0 0 210.218 0.092 10 0 BCAERN OCc1csc(N2CCC[C@@H](O)C2)n1 ZINC000307190740 351591336 /nfs/dbraw/zinc/59/13/36/351591336.db2.gz ZZQARACEXAASPC-MRVPVSSYSA-N 0 0 214.290 0.597 10 0 BCAERN Cn1nnc(Br)c1[C@H]1C[C@H]1CO ZINC000307198524 351599488 /nfs/dbraw/zinc/59/94/88/351599488.db2.gz VHANBPIHNZBYEK-WHFBIAKZSA-N 0 0 232.081 0.673 10 0 BCAERN C[C@@H]1CCCN[C@H]1C(=O)N=S(C)(C)=O ZINC000307198825 351599650 /nfs/dbraw/zinc/59/96/50/351599650.db2.gz VSLRYVQGLXPQMV-HTQZYQBOSA-N 0 0 218.322 0.629 10 0 BCAERN CS[C@H]1CCC[C@@H]1N1C(=O)CNC1=O ZINC000226053525 351553452 /nfs/dbraw/zinc/55/34/52/351553452.db2.gz OLGPKDSDZPQRIR-BQBZGAKWSA-N 0 0 214.290 0.822 10 0 BCAERN C[S@@](N)(=O)=Nc1cc(Cl)ncn1 ZINC000404578892 351554687 /nfs/dbraw/zinc/55/46/87/351554687.db2.gz VUWRQGKWEPWKJP-LBPRGKRZSA-N 0 0 206.658 0.733 10 0 BCAERN CCS[C@@H]1CCN(c2nnc(N)o2)C1 ZINC000307216849 351616845 /nfs/dbraw/zinc/61/68/45/351616845.db2.gz BUUGFTBDVMASFE-ZCFIWIBFSA-N 0 0 214.294 0.984 10 0 BCAERN COC(=O)[C@@H]1CCC(=O)C[C@@H]1C(=O)OC ZINC000062721438 187497331 /nfs/dbraw/zinc/49/73/31/187497331.db2.gz HUKIJZIDGFUNMG-SFYZADRCSA-N 0 0 214.217 0.318 10 0 BCAERN Cc1ccc(N[C@](C)(CO)C(N)=O)cc1 ZINC000307253149 351784007 /nfs/dbraw/zinc/78/40/07/351784007.db2.gz URPPNROVXMBUSC-LLVKDONJSA-N 0 0 208.261 0.643 10 0 BCAERN Cc1nc([C@H](N)[C@H](C)S(C)(=O)=O)cs1 ZINC000307255749 351790306 /nfs/dbraw/zinc/79/03/06/351790306.db2.gz ZRWNMODQIZHRSR-YLWLKBPMSA-N 0 0 234.346 0.884 10 0 BCAERN CCCC(=O)NC[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000725269322 538101203 /nfs/dbraw/zinc/10/12/03/538101203.db2.gz QULFTCYFWBHADU-RKDXNWHRSA-N 0 0 231.292 0.415 10 0 BCAERN O=C(NCCOC1CCCC1)[C@H]1COCCN1 ZINC000088372532 351769851 /nfs/dbraw/zinc/76/98/51/351769851.db2.gz FJIJKRJBBDKGMK-LLVKDONJSA-N 0 0 242.319 0.050 10 0 BCAERN Cn1cc(CNCc2cncnc2)cn1 ZINC000054768088 180651496 /nfs/dbraw/zinc/65/14/96/180651496.db2.gz PXSANAPKQKKFAF-UHFFFAOYSA-N 0 0 203.249 0.500 10 0 BCAERN O=C1CCN(CCn2cc(Cl)cn2)C1=O ZINC000307273345 351827153 /nfs/dbraw/zinc/82/71/53/351827153.db2.gz WHBOIRXPAAHPQL-UHFFFAOYSA-N 0 0 227.651 0.338 10 0 BCAERN CSc1nccn1CC1OCCO1 ZINC000307287073 351851645 /nfs/dbraw/zinc/85/16/45/351851645.db2.gz SZCONHWHIDBHSZ-UHFFFAOYSA-N 0 0 200.263 0.978 10 0 BCAERN CCCC(=O)NC[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000725269319 538101413 /nfs/dbraw/zinc/10/14/13/538101413.db2.gz QULFTCYFWBHADU-BDAKNGLRSA-N 0 0 231.292 0.415 10 0 BCAERN C[S@@](=N)(=O)N1CCc2n[nH]cc2C1 ZINC000404691818 351839674 /nfs/dbraw/zinc/83/96/74/351839674.db2.gz SQWJZHLYINKRDX-ZDUSSCGKSA-N 0 0 200.267 0.359 10 0 BCAERN Cn1cc(N)cc1C(=O)NC1CCOCC1 ZINC000036863731 180655568 /nfs/dbraw/zinc/65/55/68/180655568.db2.gz CZMMKJRRCLQQJL-UHFFFAOYSA-N 0 0 223.276 0.516 10 0 BCAERN CC1(C)OC[C@H]([C@@H](O)CNC(=O)C2CC2)O1 ZINC000725269162 538101560 /nfs/dbraw/zinc/10/15/60/538101560.db2.gz MVFWHLUBJUFLLU-DTWKUNHWSA-N 0 0 229.276 0.025 10 0 BCAERN COC[C@H](O)CN(C)c1nc(C)cnc1C ZINC000083813115 351947081 /nfs/dbraw/zinc/94/70/81/351947081.db2.gz DWZMYGJOEQZAOU-SNVBAGLBSA-N 0 0 225.292 0.537 10 0 BCAERN COc1cc(F)cc(S(N)(=O)=O)c1F ZINC000307337706 352056474 /nfs/dbraw/zinc/05/64/74/352056474.db2.gz GKQYVTSUALIGBL-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN C[C@@H]1SCC[C@@H]1Nc1ncnc(N)n1 ZINC000307341702 352091681 /nfs/dbraw/zinc/09/16/81/352091681.db2.gz AFSZZROJKOVNBR-WDSKDSINSA-N 0 0 211.294 0.760 10 0 BCAERN Cc1nc(N)sc1S[C@H]1COC[C@H]1O ZINC000307345915 352096446 /nfs/dbraw/zinc/09/64/46/352096446.db2.gz ALGPRXMVTWJEKQ-RITPCOANSA-N 0 0 232.330 0.886 10 0 BCAERN C[C@@H]1CN[C@]2(CCS(=O)(=O)[C@@H]2C)S1 ZINC000307345995 352098944 /nfs/dbraw/zinc/09/89/44/352098944.db2.gz LFSSYHHMCOHIKC-BWZBUEFSSA-N 0 0 221.347 0.615 10 0 BCAERN COc1cc(C(=O)NC2CN(C)C2)ccc1N ZINC000218174910 363129905 /nfs/dbraw/zinc/12/99/05/363129905.db2.gz OCKGIGREMAQFJM-UHFFFAOYSA-N 0 0 235.287 0.321 10 0 BCAERN Cc1nnc(N[C@H]2CC[S@](=O)C2)o1 ZINC000307352144 352258651 /nfs/dbraw/zinc/25/86/51/352258651.db2.gz BSBIHSDKWQYNIL-IYQDAUBNSA-N 0 0 201.251 0.311 10 0 BCAERN CCC[C@@H](CNC(=O)[C@@H]([NH3+])COC)OCC ZINC000638457694 352268489 /nfs/dbraw/zinc/26/84/89/352268489.db2.gz NEQDXCPVMOZDKN-UWVGGRQHSA-N 0 0 232.324 0.282 10 0 BCAERN CCN(Cc1ccoc1)C(=O)[C@@H]1COCCN1 ZINC000638446094 352255091 /nfs/dbraw/zinc/25/50/91/352255091.db2.gz UFZJCDFOXIKKJL-NSHDSACASA-N 0 0 238.287 0.617 10 0 BCAERN CS(=O)(=O)N[C@@H]1CCc2c1cccc2N ZINC000725270534 538102647 /nfs/dbraw/zinc/10/26/47/538102647.db2.gz AVKUHZVESAMUNN-SNVBAGLBSA-N 0 0 226.301 0.805 10 0 BCAERN OCc1ccnc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)n1 ZINC000425287474 191176883 /nfs/dbraw/zinc/17/68/83/191176883.db2.gz RYLJDHCSDOETBG-JBLDHEPKSA-N 0 0 249.314 0.566 10 0 BCAERN O=C1CSC(N2CCCC[C@H]2CO)=N1 ZINC000307358957 352335578 /nfs/dbraw/zinc/33/55/78/352335578.db2.gz ZZFZUKWXQSXVRY-ZETCQYMHSA-N 0 0 214.290 0.463 10 0 BCAERN Cc1c(N)cccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000638524403 352357109 /nfs/dbraw/zinc/35/71/09/352357109.db2.gz PTGOAKWLROJHSY-QMMMGPOBSA-N 0 0 233.271 0.652 10 0 BCAERN Cc1c(N)cccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000638524397 352357213 /nfs/dbraw/zinc/35/72/13/352357213.db2.gz PTGOAKWLROJHSY-MRVPVSSYSA-N 0 0 233.271 0.652 10 0 BCAERN O=C1CC(=C(F)F)NN1[C@H]1CCOC1 ZINC000307361972 352444596 /nfs/dbraw/zinc/44/45/96/352444596.db2.gz FWULJFSBEBRSOC-YFKPBYRVSA-N 0 0 204.176 0.629 10 0 BCAERN O=c1ccnc(S[C@@H]2COC[C@@H]2O)[nH]1 ZINC000307371931 352470603 /nfs/dbraw/zinc/47/06/03/352470603.db2.gz QMXMDKFPVANHPW-NTSWFWBYSA-N 0 0 214.246 0.034 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](CO)C2(COC2)C1 ZINC000307374606 352471226 /nfs/dbraw/zinc/47/12/26/352471226.db2.gz TWKQLQCOGICAGX-VIFPVBQESA-N 0 0 243.303 0.862 10 0 BCAERN OC[C@@H](O)CSCCc1ccccn1 ZINC000086660556 352480662 /nfs/dbraw/zinc/48/06/62/352480662.db2.gz SNWWHLLSGYAOOJ-SNVBAGLBSA-N 0 0 213.302 0.711 10 0 BCAERN CCCCCNC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040176515 352481748 /nfs/dbraw/zinc/48/17/48/352481748.db2.gz RDFJLEYXPNYNOU-VHSXEESVSA-N 0 0 242.319 0.586 10 0 BCAERN Cn1ccnc1CNC1CCS(=O)(=O)CC1 ZINC000036331911 180747176 /nfs/dbraw/zinc/74/71/76/180747176.db2.gz ILYICQZAKNNWSG-UHFFFAOYSA-N 0 0 243.332 0.087 10 0 BCAERN CCOC(=O)C(F)(F)Cn1cc([C@H](C)O)nn1 ZINC000725272282 538104109 /nfs/dbraw/zinc/10/41/09/538104109.db2.gz JZLNGEKCIJWRQA-LURJTMIESA-N 0 0 249.217 0.530 10 0 BCAERN c1cnn(C2CN(Cc3cncnc3)C2)c1 ZINC000359972941 187744291 /nfs/dbraw/zinc/74/42/91/187744291.db2.gz HKWKBKYTMWZVOW-UHFFFAOYSA-N 0 0 215.260 0.730 10 0 BCAERN O=C1N=c2ccc(Br)cc2=N1 ZINC000039953816 352592793 /nfs/dbraw/zinc/59/27/93/352592793.db2.gz FOLYDYLLKAMNAK-UHFFFAOYSA-N 0 0 211.018 0.822 10 0 BCAERN COc1c(F)ccc(S(N)(=O)=O)c1F ZINC000307453090 352608411 /nfs/dbraw/zinc/60/84/11/352608411.db2.gz ZEULMSVFFHWTSQ-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN Cc1ncc([C@H](N)c2cnn(C)n2)s1 ZINC000307475475 352619436 /nfs/dbraw/zinc/61/94/36/352619436.db2.gz KFTYEHQWKNHLTN-MRVPVSSYSA-N 0 0 209.278 0.628 10 0 BCAERN CC(C)=CC(=O)N[C@@H]1CCS(=O)(=O)[C@H]1C ZINC000307475428 352619455 /nfs/dbraw/zinc/61/94/55/352619455.db2.gz UALWKSLNJICMMM-DTWKUNHWSA-N 0 0 231.317 0.644 10 0 BCAERN CC(=O)N1C(C)(C)C=C(C(N)=O)C1(C)C ZINC000002528461 187756289 /nfs/dbraw/zinc/75/62/89/187756289.db2.gz IHLKBXBCPPDBEE-UHFFFAOYSA-N 0 0 210.277 0.817 10 0 in-vitro BCAERN Cc1cc(Cl)ncc1NS(N)(=O)=O ZINC000300954668 352580608 /nfs/dbraw/zinc/58/06/08/352580608.db2.gz MLFVGMUIMBKCCP-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN Nc1ncc(F)cc1C(=O)NCCF ZINC000307537250 352641463 /nfs/dbraw/zinc/64/14/63/352641463.db2.gz UOOSOTUCGJTSCM-UHFFFAOYSA-N 0 0 201.176 0.502 10 0 BCAERN Cc1csc(NC2CS(=O)(=O)C2)n1 ZINC000307538595 352643585 /nfs/dbraw/zinc/64/35/85/352643585.db2.gz SBTSGSJXNADMAC-UHFFFAOYSA-N 0 0 218.303 0.660 10 0 BCAERN Nc1nsc(N2CCC(F)(F)C2)n1 ZINC000307544067 352646061 /nfs/dbraw/zinc/64/60/61/352646061.db2.gz GGNDPZXYHUWKPY-UHFFFAOYSA-N 0 0 206.221 0.966 10 0 BCAERN Cc1nnc(S[C@H]2COC[C@@H]2O)o1 ZINC000307551807 352648080 /nfs/dbraw/zinc/64/80/80/352648080.db2.gz ZMQBPUPEBIVMSR-WDSKDSINSA-N 0 0 202.235 0.230 10 0 BCAERN Cc1nnc(S[C@H]2COC[C@H]2O)o1 ZINC000307551806 352648145 /nfs/dbraw/zinc/64/81/45/352648145.db2.gz ZMQBPUPEBIVMSR-RITPCOANSA-N 0 0 202.235 0.230 10 0 BCAERN C[C@H]1CSC[C@H]1NC(=O)C1COC1 ZINC000307563269 352652086 /nfs/dbraw/zinc/65/20/86/352652086.db2.gz AJXGSVUABXTPDK-POYBYMJQSA-N 0 0 201.291 0.501 10 0 BCAERN COC(=O)COc1ccc(C(=O)OC)cc1N ZINC000037289998 187768845 /nfs/dbraw/zinc/76/88/45/187768845.db2.gz SDQJIFJGFWGTKS-UHFFFAOYSA-N 0 0 239.227 0.607 10 0 BCAERN CC(C)C[C@@H](C)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000037737602 187769770 /nfs/dbraw/zinc/76/97/70/187769770.db2.gz UXDAODOKGVNLFC-SSDOTTSWSA-N 0 0 240.307 0.502 10 0 BCAERN Nc1ccc2c(c1)nc1n(c2=O)CCC1 ZINC000075601885 187771332 /nfs/dbraw/zinc/77/13/32/187771332.db2.gz LYUVRLHYKGOBOG-UHFFFAOYSA-N 0 0 201.229 0.925 10 0 BCAERN CCn1cnc2[nH]nc(Br)c2c1=O ZINC000307591828 352663313 /nfs/dbraw/zinc/66/33/13/352663313.db2.gz CQVIWBMDWJLXCK-UHFFFAOYSA-N 0 0 243.064 0.902 10 0 BCAERN CC(C)[C@@H]1[C@@H](C)NC[C@H](C)S1(=O)=O ZINC000307484473 352620096 /nfs/dbraw/zinc/62/00/96/352620096.db2.gz AQQYJEWWSURHHL-DJLDLDEBSA-N 0 0 205.323 0.806 10 0 BCAERN C[C@@H]1[NH2+]CCN(C(=O)C(F)(F)F)[C@H]1C ZINC000307482649 352620099 /nfs/dbraw/zinc/62/00/99/352620099.db2.gz RIRSHUTWULUYKI-WDSKDSINSA-N 0 0 210.199 0.758 10 0 BCAERN C[C@H]1CSC[C@@]1([NH2+]C1CC1)C(=O)[O-] ZINC000307481535 352620723 /nfs/dbraw/zinc/62/07/23/352620723.db2.gz PSMZKZOQFNNDKL-RCOVLWMOSA-N 0 0 201.291 0.945 10 0 BCAERN C[C@@](CO)(Nc1cccc(Cl)c1)C(N)=O ZINC000307510365 352628964 /nfs/dbraw/zinc/62/89/64/352628964.db2.gz OKHLRQZXMCQNFT-JTQLQIEISA-N 0 0 228.679 0.988 10 0 BCAERN C[C@@H]([NH3+])c1cnc(Cn2cncn2)s1 ZINC000307512455 352632358 /nfs/dbraw/zinc/63/23/58/352632358.db2.gz POWUDWKTSRRPAH-ZCFIWIBFSA-N 0 0 209.278 0.803 10 0 BCAERN CCOC(=O)C[C@H](O)C[N@@H+]1CC[C@@H](CCO)C1 ZINC000229188040 352632955 /nfs/dbraw/zinc/63/29/55/352632955.db2.gz RPUVCQUPNCWPPU-QWRGUYRKSA-N 0 0 245.319 0.005 10 0 BCAERN Cc1nc(C(=O)N2C[C@@H](O)CO2)cs1 ZINC000307519573 352633834 /nfs/dbraw/zinc/63/38/34/352633834.db2.gz NLSLIBYEOIWFNG-ZCFIWIBFSA-N 0 0 214.246 0.200 10 0 BCAERN CC(C)n1ncnc1C(=O)c1nc[nH]n1 ZINC000307520219 352633865 /nfs/dbraw/zinc/63/38/65/352633865.db2.gz XJQSHXGDNHBKTH-UHFFFAOYSA-N 0 0 206.209 0.208 10 0 BCAERN O=C(Cc1csnn1)[C@@H]1CCS(=O)(=O)C1 ZINC000307531121 352638264 /nfs/dbraw/zinc/63/82/64/352638264.db2.gz SUTDEVIOQMJIPQ-ZCFIWIBFSA-N 0 0 246.313 0.084 10 0 BCAERN Cc1cc(O)cc(NC(=O)[C@@H]2COCCN2)c1 ZINC000638755750 352689565 /nfs/dbraw/zinc/68/95/65/352689565.db2.gz AHCKJCSIWKHXCV-NSHDSACASA-N 0 0 236.271 0.628 10 0 BCAERN O=c1[nH]c2ccc(Cl)[n+]([O-])c2[nH]c1=O ZINC000100842478 187803285 /nfs/dbraw/zinc/80/32/85/187803285.db2.gz WZCYGMPNZDZVFL-UHFFFAOYSA-N 0 0 213.580 0.328 10 0 BCAERN CC(C)N1CC(N2C(=S)N=NC2N)C1 ZINC000307626563 352707657 /nfs/dbraw/zinc/70/76/57/352707657.db2.gz KRYXCLKPQORZID-UHFFFAOYSA-N 0 0 213.310 0.414 10 0 BCAERN C[C@@H]1N[C@H](c2nc(Cl)cs2)NC1=O ZINC000307665153 352748812 /nfs/dbraw/zinc/74/88/12/352748812.db2.gz LHQZNYTWTUHIQB-UCORVYFPSA-N 0 0 217.681 0.903 10 0 BCAERN C[C@@H]1N[C@@H](c2nc(Cl)cs2)NC1=O ZINC000307665155 352748855 /nfs/dbraw/zinc/74/88/55/352748855.db2.gz LHQZNYTWTUHIQB-WVZVXSGGSA-N 0 0 217.681 0.903 10 0 BCAERN C[C@@H]1C[C@H]([NH+]2CC(CC(=O)[O-])C2)[C@@H](C)O1 ZINC000307669775 352749208 /nfs/dbraw/zinc/74/92/08/352749208.db2.gz SXCLHQPNVYAXEE-MRTMQBJTSA-N 0 0 213.277 0.959 10 0 BCAERN NS(=O)(=O)N1CCC(Cl)=C(Cl)C1 ZINC000307673871 352752026 /nfs/dbraw/zinc/75/20/26/352752026.db2.gz DEXSUTRBNDGXJI-UHFFFAOYSA-N 0 0 231.104 0.585 10 0 BCAERN Cn1cncc1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000236078929 187839425 /nfs/dbraw/zinc/83/94/25/187839425.db2.gz LKSCRGHUEGSSAO-NXEZZACHSA-N 0 0 237.303 0.701 10 0 BCAERN O=C1CCN([S@](=O)C2CCCC2)C1 ZINC000307681371 352784028 /nfs/dbraw/zinc/78/40/28/352784028.db2.gz XLUNSWGDEKPUOM-CYBMUJFWSA-N 0 0 201.291 0.868 10 0 BCAERN Cn1cnnc1I ZINC000075843624 180794994 /nfs/dbraw/zinc/79/49/94/180794994.db2.gz OAVQTXRIHZMZFV-UHFFFAOYSA-N 0 0 208.990 0.420 10 0 BCAERN O=C(Nc1nn[nH]n1)C1(Br)CCC1 ZINC000307686516 352863694 /nfs/dbraw/zinc/86/36/94/352863694.db2.gz CVSLUEQWJXWYCM-UHFFFAOYSA-N 0 0 246.068 0.456 10 0 BCAERN Nc1ncc(C(=O)NCc2ccccc2)cn1 ZINC000306152725 352984042 /nfs/dbraw/zinc/98/40/42/352984042.db2.gz DWONUZYWTFCPNO-UHFFFAOYSA-N 0 0 228.255 0.989 10 0 BCAERN Nc1nc(Cl)nc(NCCCF)n1 ZINC000306169508 352986992 /nfs/dbraw/zinc/98/69/92/352986992.db2.gz QYNNNJIBTKICCQ-UHFFFAOYSA-N 0 0 205.624 0.879 10 0 BCAERN COCCNCc1cn(C[C@@H]2CCOC2)nn1 ZINC000090299197 323942770 /nfs/dbraw/zinc/94/27/70/323942770.db2.gz YMVVACPRASJREH-JTQLQIEISA-N 0 0 240.307 0.051 10 0 BCAERN C[C@H]1C[C@@H](NC(=O)C2([NH3+])CC2)CS1 ZINC000307693088 352962354 /nfs/dbraw/zinc/96/23/54/352962354.db2.gz VLZFTHZFXZORLL-NKWVEPMBSA-N 0 0 200.307 0.488 10 0 BCAERN OC1CN(c2ncnc3scnc32)C1 ZINC000306464301 353016480 /nfs/dbraw/zinc/01/64/80/353016480.db2.gz CQDFPPMATZOCLJ-UHFFFAOYSA-N 0 0 208.246 0.267 10 0 BCAERN CS(=O)(=O)C[C@H](O)c1cscn1 ZINC000306668792 353033434 /nfs/dbraw/zinc/03/34/34/353033434.db2.gz GEKOLWMRNJAYOK-LURJTMIESA-N 0 0 207.276 0.221 10 0 BCAERN CC(C)S(=O)(=O)c1cc(N)ccn1 ZINC000306317632 353003547 /nfs/dbraw/zinc/00/35/47/353003547.db2.gz GGNBQKHLEREMJD-UHFFFAOYSA-N 0 0 200.263 0.846 10 0 BCAERN Cc1nnc(N2CC[C@@H](CCO)C2)nc1C ZINC000164505797 353065391 /nfs/dbraw/zinc/06/53/91/353065391.db2.gz IMKNZQPAKHTYIQ-JTQLQIEISA-N 0 0 222.292 0.697 10 0 BCAERN C[C@@H]1SCC[C@H]1N1CC(=O)NC1=O ZINC000307418420 353075418 /nfs/dbraw/zinc/07/54/18/353075418.db2.gz XBDLOZVYASOUCW-NTSWFWBYSA-N 0 0 200.263 0.432 10 0 BCAERN Nc1cn(CCCCCF)c(=O)[nH]c1=O ZINC000308903440 538107296 /nfs/dbraw/zinc/10/72/96/538107296.db2.gz CWGIGRKTVDIUHX-UHFFFAOYSA-N 0 0 215.228 0.671 10 0 BCAERN CN1C(=O)[C@]2(CCSC2)NC1=S ZINC000307068326 353052778 /nfs/dbraw/zinc/05/27/78/353052778.db2.gz MKIHYMJGVRTCJA-SSDOTTSWSA-N 0 0 202.304 0.209 10 0 BCAERN CCS(=O)(=O)N1C[C@@H](OC)C[C@@H]1COC ZINC000343175863 353118135 /nfs/dbraw/zinc/11/81/35/353118135.db2.gz WPSBTGKVYRVMDT-BDAKNGLRSA-N 0 0 237.321 0.072 10 0 BCAERN CN1C(=O)CN[C@H]1c1ncc(Cl)s1 ZINC000307711906 353106785 /nfs/dbraw/zinc/10/67/85/353106785.db2.gz VMTBLZQXUQHDCP-ZCFIWIBFSA-N 0 0 217.681 0.857 10 0 BCAERN Nc1cnc(Br)cc1CO ZINC000307452853 353077568 /nfs/dbraw/zinc/07/75/68/353077568.db2.gz XVXMXWDJSOGLNL-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Cc1nnc(Cn2cnc(Cl)cc2=O)[nH]1 ZINC000307630902 353088723 /nfs/dbraw/zinc/08/87/23/353088723.db2.gz ZBGPJMMYWYNFJN-UHFFFAOYSA-N 0 0 225.639 0.372 10 0 BCAERN O=S(=O)(C1CC1)N1[C@@H]2OCCC[C@@H]21 ZINC000536951071 323955623 /nfs/dbraw/zinc/95/56/23/323955623.db2.gz NWQQJQVJWMBAHS-ZQTLJVIJSA-N 0 0 203.263 0.299 10 0 BCAERN CC(C)(O)CNc1nc(Cl)ncc1N ZINC000232554566 353128129 /nfs/dbraw/zinc/12/81/29/353128129.db2.gz JNBXDIJDMVXRBN-UHFFFAOYSA-N 0 0 216.672 0.895 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1C(=O)CNC1=O ZINC000307753359 353129180 /nfs/dbraw/zinc/12/91/80/353129180.db2.gz VMQJSCBZQAGXNW-NTSWFWBYSA-N 0 0 200.263 0.432 10 0 BCAERN Nc1nnc(-c2coc(Br)c2)n1N ZINC000307758126 353130652 /nfs/dbraw/zinc/13/06/52/353130652.db2.gz NKOOTBLMMZDKFM-UHFFFAOYSA-N 0 0 244.052 0.597 10 0 BCAERN CC(=O)CNC(=O)c1cc(O)ccc1O ZINC000232569751 353134353 /nfs/dbraw/zinc/13/43/53/353134353.db2.gz FTYAKMKWWSNXHS-UHFFFAOYSA-N 0 0 209.201 0.417 10 0 BCAERN Cn1nccc1NC(=O)c1cc(N)ccn1 ZINC000050708710 180850407 /nfs/dbraw/zinc/85/04/07/180850407.db2.gz PYHYKAISRWDXHQ-UHFFFAOYSA-N 0 0 217.232 0.650 10 0 BCAERN O=Cc1cc(=O)[nH]c([C@@H]2CCCOC2)n1 ZINC000307736462 353120822 /nfs/dbraw/zinc/12/08/22/353120822.db2.gz RYKLLTIABAFNIL-SSDOTTSWSA-N 0 0 208.217 0.889 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)Cc2ccn(C)n2)CO1 ZINC000229385448 353143133 /nfs/dbraw/zinc/14/31/33/353143133.db2.gz BWJJHTXPAKTVBN-RKDXNWHRSA-N 0 0 208.261 0.957 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@@H]1CCC(=O)N(C)C1 ZINC000122164045 188076858 /nfs/dbraw/zinc/07/68/58/188076858.db2.gz XWFHQTQFMBFCFB-VHSXEESVSA-N 0 0 241.335 0.951 10 0 BCAERN Cn1nnc(Br)c1/C=C\CO ZINC000307867706 353152520 /nfs/dbraw/zinc/15/25/20/353152520.db2.gz KAOJJNCYQVKELJ-IHWYPQMZSA-N 0 0 218.054 0.583 10 0 BCAERN CCCCCNC(=O)[C@@H](C)NCC(=O)OC ZINC000034939933 168709039 /nfs/dbraw/zinc/70/90/39/168709039.db2.gz GSNJFIVTSHATFK-SECBINFHSA-N 0 0 230.308 0.444 10 0 BCAERN Cn1nncc1CNC(=O)[C@@]1(C)C[C@H]1F ZINC000333229130 180868591 /nfs/dbraw/zinc/86/85/91/180868591.db2.gz BOZWNCDNBQLMRN-APPZFPTMSA-N 0 0 212.228 0.179 10 0 BCAERN Cc1cnc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)cn1 ZINC000282181627 188096105 /nfs/dbraw/zinc/09/61/05/188096105.db2.gz RKRJNBRXLIEPKR-DTWKUNHWSA-N 0 0 248.286 0.182 10 0 BCAERN CC(C)CSCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000339522511 188097436 /nfs/dbraw/zinc/09/74/36/188097436.db2.gz JUVMTJQJZXTJKZ-VIFPVBQESA-N 0 0 244.360 0.628 10 0 BCAERN CC(=O)OCC[C@@H](COC(C)=O)OC(C)=O ZINC000002572705 188100913 /nfs/dbraw/zinc/10/09/13/188100913.db2.gz RPOOYSKKKVGNAP-JTQLQIEISA-N 0 0 232.232 0.434 10 0 BCAERN Cc1c(N)ccc(=O)n1CCC[C@H](C)O ZINC000308957992 538109595 /nfs/dbraw/zinc/10/95/95/538109595.db2.gz ZVZDQWIGPNTTNY-QMMMGPOBSA-N 0 0 210.277 0.900 10 0 BCAERN CC(C)C[C@H](C)[NH2+][C@H]1CC(=O)N(C)C1=O ZINC000036850786 188104476 /nfs/dbraw/zinc/10/44/76/188104476.db2.gz ALLXCJATZIXBQY-IUCAKERBSA-N 0 0 212.293 0.768 10 0 BCAERN Cc1csc(CN[C@@H]2CCS(=O)(=O)C2)n1 ZINC000038091164 188109463 /nfs/dbraw/zinc/10/94/63/188109463.db2.gz GGHFHIPYUVFEFY-MRVPVSSYSA-N 0 0 246.357 0.728 10 0 BCAERN CC(=O)CS(=O)(=O)c1ccc(O)cc1 ZINC000034156358 188111016 /nfs/dbraw/zinc/11/10/16/188111016.db2.gz MZVCSEUFNRJWJD-UHFFFAOYSA-N 0 0 214.242 0.755 10 0 BCAERN Cc1cc(N)cc(S(=O)(=O)N[C@@H](C)CO)c1 ZINC000035599762 188111305 /nfs/dbraw/zinc/11/13/05/188111305.db2.gz VSOADCKHBADVEQ-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN CC(=O)N1CCC(C(=O)NC(C)(C)CO)CC1 ZINC000035109777 188111445 /nfs/dbraw/zinc/11/14/45/188111445.db2.gz UIZADSDXCFEMSN-UHFFFAOYSA-N 0 0 242.319 0.132 10 0 BCAERN CC(=O)NCCN1C(=O)c2ccc(N)cc2C1=O ZINC000036746400 188112571 /nfs/dbraw/zinc/11/25/71/188112571.db2.gz NCBHZUBAJPNZKL-UHFFFAOYSA-N 0 0 247.254 0.001 10 0 BCAERN Cc1c(C)n([C@@H](C)C(N)=O)c2nc(C)nc(N)c12 ZINC000035797070 188112748 /nfs/dbraw/zinc/11/27/48/188112748.db2.gz ALTKHBDGJJTAOS-ZETCQYMHSA-N 0 0 247.302 0.985 10 0 BCAERN Cn1ccnc1CC[C@H](O)c1cn[nH]c1 ZINC000309065122 538110150 /nfs/dbraw/zinc/11/01/50/538110150.db2.gz YUJHPKFOPMDYMM-VIFPVBQESA-N 0 0 206.249 0.809 10 0 BCAERN Cc1n[nH]c(C)c1C(=O)Nc1ccc(=O)n(C)c1 ZINC000037791659 188114958 /nfs/dbraw/zinc/11/49/58/188114958.db2.gz USARTPKJSZQHEO-UHFFFAOYSA-N 0 0 246.270 0.978 10 0 BCAERN CC(C)N(C)c1cc(N)cc(S(N)(=O)=O)c1 ZINC000037933965 188115681 /nfs/dbraw/zinc/11/56/81/188115681.db2.gz JJSOPCBXXDTCQS-UHFFFAOYSA-N 0 0 243.332 0.761 10 0 BCAERN Cc1n[nH]c(C)c1C(=O)NCc1cn[nH]c1 ZINC000038007020 188116179 /nfs/dbraw/zinc/11/61/79/188116179.db2.gz MHOQZEZIAHJHGF-UHFFFAOYSA-N 0 0 219.248 0.680 10 0 BCAERN COc1ccc(N)cc1CN1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000038033467 188117473 /nfs/dbraw/zinc/11/74/73/188117473.db2.gz OOAONJSVYAAKJV-AOOOYVTPSA-N 0 0 246.266 0.782 10 0 BCAERN CO[C@H]1CC=C2C=C([N+](=O)[O-])ON2O1 ZINC000039090710 188118125 /nfs/dbraw/zinc/11/81/25/188118125.db2.gz LRBYHYOKYNJCDQ-SSDOTTSWSA-N 0 0 200.150 0.543 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040471359 188118399 /nfs/dbraw/zinc/11/83/99/188118399.db2.gz XMMMJHVPUCYLMY-IUCAKERBSA-N 0 0 228.292 0.211 10 0 BCAERN CC(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000082371095 188119625 /nfs/dbraw/zinc/11/96/25/188119625.db2.gz CTTCRGUMQLDLLI-VIFPVBQESA-N 0 0 214.265 0.047 10 0 BCAERN CCOC(=O)C(=O)N(CCOC)[C@H](C)COC ZINC000042613023 188120855 /nfs/dbraw/zinc/12/08/55/188120855.db2.gz DFXOOAJFQRDERE-SECBINFHSA-N 0 0 247.291 0.059 10 0 BCAERN C[C@H]1Nc2ccncc2S(=O)(=O)N1C ZINC000013555660 188105920 /nfs/dbraw/zinc/10/59/20/188105920.db2.gz XFGPRANHDJUATD-LURJTMIESA-N 0 0 213.262 0.474 10 0 BCAERN COC(=O)c1cnc(C(C)(C)OC)[nH]c1=O ZINC000300831357 538111025 /nfs/dbraw/zinc/11/10/25/538111025.db2.gz FHWWRTRWTLULBA-UHFFFAOYSA-N 0 0 226.232 0.850 10 0 BCAERN CCOC(=O)[C@@H](C)NC[C@H](O)COCC(C)C ZINC000049372849 188124176 /nfs/dbraw/zinc/12/41/76/188124176.db2.gz YGFLBXUZVZLLHK-MNOVXSKESA-N 0 0 247.335 0.561 10 0 BCAERN CCOc1ccncc1S(N)(=O)=O ZINC000049803276 188125682 /nfs/dbraw/zinc/12/56/82/188125682.db2.gz MQJPVIGZIDYFMM-UHFFFAOYSA-N 0 0 202.235 0.128 10 0 in-vivo BCAERN CC(C)Cn1cnnc1-c1cnn(C)c1N ZINC000054526185 188127190 /nfs/dbraw/zinc/12/71/90/188127190.db2.gz CINXRLLTWPPCBE-UHFFFAOYSA-N 0 0 220.280 0.917 10 0 BCAERN CCC(=O)NC1=CC[C@H]2N[C@@H](N)SC2=C1 ZINC000054967554 188127342 /nfs/dbraw/zinc/12/73/42/188127342.db2.gz XCKTVIZGRNFWRE-GMSGAONNSA-N 0 0 225.317 0.631 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@H](O)C(C)C ZINC000309118770 538110521 /nfs/dbraw/zinc/11/05/21/538110521.db2.gz SDPYBJQEWNURQW-JTQLQIEISA-N 0 0 210.277 0.756 10 0 BCAERN Cc1ccc(N)c(C(=O)N2CC[C@@H](O)C2)c1 ZINC000061714047 188128394 /nfs/dbraw/zinc/12/83/94/188128394.db2.gz QIHCICVEMDECMR-SECBINFHSA-N 0 0 220.272 0.784 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCC[NH2+]1 ZINC000040483354 188131551 /nfs/dbraw/zinc/13/15/51/188131551.db2.gz GUPTUQYIPZDCRU-QMMMGPOBSA-N 0 0 214.265 0.060 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO ZINC000042433039 188150676 /nfs/dbraw/zinc/15/06/76/188150676.db2.gz VOVHXESWGHPWAL-RKDXNWHRSA-N 0 0 201.266 0.552 10 0 BCAERN O=C(NC[C@@H]1CCCOC1)c1cccc[n+]1[O-] ZINC000048747041 188152212 /nfs/dbraw/zinc/15/22/12/188152212.db2.gz IEJLIRUNFLPKQT-JTQLQIEISA-N 0 0 236.271 0.476 10 0 BCAERN Cc1cc(N)ccc1C(=O)N(C)CCO ZINC000044748288 188152516 /nfs/dbraw/zinc/15/25/16/188152516.db2.gz ZLXHRSGYGZGDJV-UHFFFAOYSA-N 0 0 208.261 0.642 10 0 BCAERN Cc1cccc(S(=O)(=O)C[C@H]([NH3+])C(=O)[O-])c1 ZINC000001577566 188159084 /nfs/dbraw/zinc/15/90/84/188159084.db2.gz KNKZCVCEAZZPOC-VIFPVBQESA-N 0 0 243.284 0.181 10 0 BCAERN C/C=C/C[C@@H](C)[C@@H](O)[C@H]([NH2+]C)C(=O)[O-] ZINC000001618145 188159212 /nfs/dbraw/zinc/15/92/12/188159212.db2.gz AHQFCPOIMVMDEZ-UNISNWAASA-N 0 0 201.266 0.622 10 0 in-vitro BCAERN CC(=O)Nc1cc(C)nc(NC(C)=O)n1 ZINC000001681618 188159511 /nfs/dbraw/zinc/15/95/11/188159511.db2.gz GIGAOWOJFMEQED-UHFFFAOYSA-N 0 0 208.221 0.702 10 0 BCAERN Cc1cccc([S@](=O)C[C@H]([NH3+])C(=O)[O-])c1 ZINC000001595848 188159521 /nfs/dbraw/zinc/15/95/21/188159521.db2.gz HRAFRIFDGIZFER-VFZGTOFNSA-N 0 0 227.285 0.515 10 0 BCAERN CC(C)COc1nc(N)nc2nc[nH]c21 ZINC000013475129 188166542 /nfs/dbraw/zinc/16/65/42/188166542.db2.gz RDPBSALYCFKBEJ-UHFFFAOYSA-N 0 0 207.237 0.970 10 0 BCAERN CN(C(=O)Cc1csc(N)n1)C1CC1 ZINC000055271299 188179353 /nfs/dbraw/zinc/17/93/53/188179353.db2.gz WZRNQXYBUDRBAM-UHFFFAOYSA-N 0 0 211.290 0.889 10 0 BCAERN C1=C[C@H](C2OCCO2)[C@H](C2OCCO2)S1 ZINC000222898627 188180797 /nfs/dbraw/zinc/18/07/97/188180797.db2.gz LGCASADUXFIQLF-JGVFFNPUSA-N 0 0 230.285 0.978 10 0 BCAERN C(C[C@H]1COCCO1)C[C@H]1COCCO1 ZINC000028714550 188181694 /nfs/dbraw/zinc/18/16/94/188181694.db2.gz GYSIDAXSOYNIFQ-QWRGUYRKSA-N 0 0 216.277 0.988 10 0 BCAERN CC1(C)O[C@@H](CC[NH3+])C[C@@H](CC(=O)[O-])O1 ZINC000034441112 188182543 /nfs/dbraw/zinc/18/25/43/188182543.db2.gz BNGGGQKEDABCQY-YUMQZZPRSA-N 0 0 217.265 0.720 10 0 BCAERN Nc1cc([C@@H]2CCCOC2)nn1CCO ZINC000062236509 188184298 /nfs/dbraw/zinc/18/42/98/188184298.db2.gz LLTTYTYBBIPSHR-MRVPVSSYSA-N 0 0 211.265 0.352 10 0 BCAERN C=C(NC(=O)C(F)(F)F)C(=O)OCC ZINC000238853746 188191606 /nfs/dbraw/zinc/19/16/06/188191606.db2.gz KQIZSSHQEYCQSJ-UHFFFAOYSA-N 0 0 211.139 0.742 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCN(C)C(=O)[C@@H]2C)O1 ZINC000188596504 353260746 /nfs/dbraw/zinc/26/07/46/353260746.db2.gz QHBVXXRSVWOLLG-KXUCPTDWSA-N 0 0 240.303 0.243 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)N1CCSCC1 ZINC000336434593 188230430 /nfs/dbraw/zinc/23/04/30/188230430.db2.gz DFHWNCVUNGGPEN-UWVGGRQHSA-N 0 0 244.360 0.906 10 0 BCAERN C[C@@H]1CCCC[C@H]1CNC(=O)[C@H]1COCCN1 ZINC000252172032 353297117 /nfs/dbraw/zinc/29/71/17/353297117.db2.gz ODIHSPHOUUIIDS-GRYCIOLGSA-N 0 0 240.347 0.917 10 0 BCAERN C=CC(=O)N1CC[C@@H]2NC(=O)CC[C@@H]2C1 ZINC000160150779 353314870 /nfs/dbraw/zinc/31/48/70/353314870.db2.gz AXQNSIDVKGDCID-BDAKNGLRSA-N 0 0 208.261 0.300 10 0 BCAERN Cn1nncc1C(=O)c1ccc(N)cn1 ZINC000129229534 353315367 /nfs/dbraw/zinc/31/53/67/353315367.db2.gz BGMJYAAGWDGNFL-UHFFFAOYSA-N 0 0 203.205 0.023 10 0 BCAERN COC(=O)CN(C)C[C@H](O)COC(C)(C)C ZINC000060846116 324050060 /nfs/dbraw/zinc/05/00/60/324050060.db2.gz RKACKZNQBUBKFB-VIFPVBQESA-N 0 0 233.308 0.267 10 0 BCAERN N[C@@H](CO)c1noc(-c2ccsc2)n1 ZINC000129697677 353326645 /nfs/dbraw/zinc/32/66/45/353326645.db2.gz OIHVPXIPABQBPP-LURJTMIESA-N 0 0 211.246 0.790 10 0 BCAERN CCC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000189997966 353342567 /nfs/dbraw/zinc/34/25/67/353342567.db2.gz IBCZWXCXPJJTEP-MRVPVSSYSA-N 0 0 212.293 0.675 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H](OC2COC2)C1 ZINC000165667411 353435018 /nfs/dbraw/zinc/43/50/18/353435018.db2.gz AXVMYZWXKCRYTE-XVKPBYJWSA-N 0 0 215.249 0.127 10 0 BCAERN C[C@@H]1CN(C(=O)C2CC(=O)C2)C[C@@H](C)O1 ZINC000136022883 491051926 /nfs/dbraw/zinc/05/19/26/491051926.db2.gz IJMYOFDMRFXBDQ-HTQZYQBOSA-N 0 0 211.261 0.601 10 0 BCAERN CNS(=O)(=O)Nc1ccc(N)cc1Cl ZINC000160200827 353543430 /nfs/dbraw/zinc/54/34/30/353543430.db2.gz DHXYAQDAOKAUNH-UHFFFAOYSA-N 0 0 235.696 0.798 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncnc(Cl)c1N ZINC000231521514 353618984 /nfs/dbraw/zinc/61/89/84/353618984.db2.gz HLCIADODRYBTST-CRCLSJGQSA-N 0 0 216.672 0.893 10 0 BCAERN O=S(=O)(c1c[nH]cn1)N1C[C@H]2CCC[C@@H]21 ZINC000577917213 366101036 /nfs/dbraw/zinc/10/10/36/366101036.db2.gz LJOQUGKGNHAYIX-SFYZADRCSA-N 0 0 227.289 0.583 10 0 BCAERN COC[C@H]([NH3+])C(=O)NC[C@@H]1CCCC[C@@H]1C ZINC000220171208 353824678 /nfs/dbraw/zinc/82/46/78/353824678.db2.gz MLTPHXSCQMOMST-DCAQKATOSA-N 0 0 228.336 0.903 10 0 BCAERN CC(C)COc1ncc(N)cc1C(N)=O ZINC000042139692 188504261 /nfs/dbraw/zinc/50/42/61/188504261.db2.gz FMBINADYIXLJIT-UHFFFAOYSA-N 0 0 209.249 0.798 10 0 BCAERN CC(C)(O)c1ccc(C[C@H](O)CO)cc1 ZINC000116157135 188509099 /nfs/dbraw/zinc/50/90/99/188509099.db2.gz CNOZKCOEBRYPJD-NSHDSACASA-N 0 0 210.273 0.810 10 0 BCAERN C=C[C@@H](O)[C@@H](O)C(=O)N(CCC)CCC ZINC000216382592 353788459 /nfs/dbraw/zinc/78/84/59/353788459.db2.gz VNRIFVBFDONMRE-NXEZZACHSA-N 0 0 215.293 0.543 10 0 BCAERN Ic1nnc2cccnn12 ZINC000075843627 181021921 /nfs/dbraw/zinc/02/19/21/181021921.db2.gz DWBDIXZSVJESJP-UHFFFAOYSA-N 0 0 246.011 0.729 10 0 BCAERN C/C=C/CNc1cn(C)c(=O)n(C)c1=O ZINC000204831301 188520043 /nfs/dbraw/zinc/52/00/43/188520043.db2.gz KXUSOCHRVVSYKL-SNAWJCMRSA-N 0 0 209.249 0.072 10 0 BCAERN C[C@@H]1COCC[C@]1(CC(=O)[O-])[NH+](C)C ZINC000300993661 363269481 /nfs/dbraw/zinc/26/94/81/363269481.db2.gz JQNNSMFDKPPVEG-PSASIEDQSA-N 0 0 201.266 0.818 10 0 BCAERN O=C1CC(=O)[C@H](Nc2ccccc2)C(=O)N1 ZINC000100028944 188516871 /nfs/dbraw/zinc/51/68/71/188516871.db2.gz LTRSMSHKQOWROO-JTQLQIEISA-N 0 0 218.212 0.083 10 0 BCAERN C[C@H]1COCCN1C(=O)C[C@H]1CCOC1 ZINC000334575693 354107441 /nfs/dbraw/zinc/10/74/41/354107441.db2.gz DQCCNSUJEGJEHQ-VHSXEESVSA-N 0 0 213.277 0.660 10 0 BCAERN COC[C@@H](O)CN[C@H](C)c1ncc(C)o1 ZINC000230643656 363315569 /nfs/dbraw/zinc/31/55/69/363315569.db2.gz XOIOQWODQSOZLO-BDAKNGLRSA-N 0 0 214.265 0.641 10 0 BCAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])CCOC[C@@H]1C ZINC000301020521 363336711 /nfs/dbraw/zinc/33/67/11/363336711.db2.gz NKTCBZKJPPZIDK-NRPADANISA-N 0 0 201.266 0.851 10 0 BCAERN COC(=O)[C@@H](NCC(C)(C)O)C1CC1 ZINC000231788997 363354224 /nfs/dbraw/zinc/35/42/24/363354224.db2.gz VWCADMORMBBNMX-QMMMGPOBSA-N 0 0 201.266 0.299 10 0 BCAERN CC(C)N(C)C(=O)N1C[C@H](C)O[C@H](CO)C1 ZINC000336543923 188592866 /nfs/dbraw/zinc/59/28/66/188592866.db2.gz IWAWYINUMUSNED-UWVGGRQHSA-N 0 0 230.308 0.528 10 0 BCAERN Cn1c(Cl)cnc1[C@@H]1OC(=O)N=C1N ZINC000301031424 363357275 /nfs/dbraw/zinc/35/72/75/363357275.db2.gz RMXKSNNNRCPIGM-SCSAIBSYSA-N 0 0 214.612 0.622 10 0 BCAERN CO[C@@H]1C[C@H](CO)[N@H+](CCOCC2CC2)C1 ZINC000344704646 354352624 /nfs/dbraw/zinc/35/26/24/354352624.db2.gz IKQRVIUOLOPZOC-VXGBXAGGSA-N 0 0 229.320 0.495 10 0 BCAERN CCc1cc(SC[C@H](O)CO)ncn1 ZINC000086659990 491064098 /nfs/dbraw/zinc/06/40/98/491064098.db2.gz LKRBDWDOFNDRLU-MRVPVSSYSA-N 0 0 214.290 0.484 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1(C)CCC1 ZINC000334749508 354474783 /nfs/dbraw/zinc/47/47/83/354474783.db2.gz DTUKROOSIKPEDE-BDAKNGLRSA-N 0 0 224.304 0.960 10 0 BCAERN COC[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000234744169 363429181 /nfs/dbraw/zinc/42/91/81/363429181.db2.gz YTAUJHSHPHERSW-GUBZILKMSA-N 0 0 215.293 0.546 10 0 BCAERN CNC(=O)[C@H]1CCN(C(=O)OC(C)C)C1 ZINC000398574613 355377481 /nfs/dbraw/zinc/37/74/81/355377481.db2.gz QMDMUMLJEPOURL-QMMMGPOBSA-N 0 0 214.265 0.599 10 0 BCAERN N=C(N)Nc1nnc(-c2ccccn2)s1 ZINC000028007567 181190661 /nfs/dbraw/zinc/19/06/61/181190661.db2.gz HVUVNKQYGRBFCB-UHFFFAOYSA-N 0 0 220.261 0.905 10 0 BCAERN COC(=O)CN1C(=O)C(=O)c2cccc(C)c21 ZINC000032500972 355423470 /nfs/dbraw/zinc/42/34/70/355423470.db2.gz CNAOQQPVCAIFLN-UHFFFAOYSA-N 0 0 233.223 0.697 10 0 BCAERN NC(N)N=NCc1cccc(Br)c1 ZINC000071556869 181191726 /nfs/dbraw/zinc/19/17/26/181191726.db2.gz QEGJRJUTCRVRLH-UHFFFAOYSA-N 0 0 243.108 0.937 10 0 BCAERN N=C(NN)c1cc(Br)ccn1 ZINC000068577560 181198785 /nfs/dbraw/zinc/19/87/85/181198785.db2.gz RNIBBWSPDIMOBA-UHFFFAOYSA-N 0 0 215.054 0.633 10 0 BCAERN N=C(N)c1cnc(-c2cnccn2)s1 ZINC000082418801 181197629 /nfs/dbraw/zinc/19/76/29/181197629.db2.gz YVGDCXNVYBUDIF-UHFFFAOYSA-N 0 0 205.246 0.884 10 0 BCAERN NC(=O)C1(NCC(F)(F)F)CCCC1 ZINC000037971417 181214712 /nfs/dbraw/zinc/21/47/12/181214712.db2.gz PJGSSXGFRZMJPZ-UHFFFAOYSA-N 0 0 210.199 0.936 10 0 BCAERN Nc1nc(Cl)nc(C[C@H]2CCCO2)n1 ZINC000137371154 355829182 /nfs/dbraw/zinc/82/91/82/355829182.db2.gz KJGPSJXYXNVTBK-RXMQYKEDSA-N 0 0 214.656 0.829 10 0 BCAERN C/C(=C\C[N@H+]1C[C@H](O)CC[C@@H]1C)C(=O)[O-] ZINC000399289147 355921784 /nfs/dbraw/zinc/92/17/84/355921784.db2.gz LUPHSIVWEQDVTC-AIYFBYTFSA-N 0 0 213.277 0.863 10 0 BCAERN CO[C@H](C)c1nsc(=N[C@H]2CC[NH2+]C2)[n-]1 ZINC000389357827 355981090 /nfs/dbraw/zinc/98/10/90/355981090.db2.gz MMINRTFVNUPTAN-RQJHMYQMSA-N 0 0 228.321 0.441 10 0 BCAERN C[C@@H]1C[C@H]1CNC(=O)c1nnc(N)s1 ZINC000167265403 355982242 /nfs/dbraw/zinc/98/22/42/355982242.db2.gz MEEGCAZPAGGLJH-UHNVWZDZSA-N 0 0 212.278 0.506 10 0 BCAERN Nc1ccc(NS(N)(=O)=O)c(F)c1 ZINC000167405507 355992056 /nfs/dbraw/zinc/99/20/56/355992056.db2.gz ALZOGRYOGSTXKG-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN NC(=O)CCCNc1cc(C(N)=O)ccc1N ZINC000103961008 181223245 /nfs/dbraw/zinc/22/32/45/181223245.db2.gz SNBUQQMESSKKLL-UHFFFAOYSA-N 0 0 236.275 0.045 10 0 BCAERN NC(=O)C[NH2+]Cc1cc2c(s1)CCC2 ZINC000040627385 181234897 /nfs/dbraw/zinc/23/48/97/181234897.db2.gz GKKFLAXACDLASY-UHFFFAOYSA-N 0 0 210.302 0.812 10 0 BCAERN NC(=O)CNC1=NC2(CCCC2)CS1 ZINC000053044985 181236141 /nfs/dbraw/zinc/23/61/41/181236141.db2.gz MROFOTQVTYSMTC-UHFFFAOYSA-N 0 0 213.306 0.477 10 0 BCAERN NC(=O)CNc1ncc(Br)cc1N ZINC000040422008 181237838 /nfs/dbraw/zinc/23/78/38/181237838.db2.gz FXNLLGQQKNTCEO-UHFFFAOYSA-N 0 0 245.080 0.324 10 0 BCAERN NC(=O)CN1CC[C@H](c2ccccc2)C1=O ZINC000027748621 181233453 /nfs/dbraw/zinc/23/34/53/181233453.db2.gz DROLHVURZBCOJB-SNVBAGLBSA-N 0 0 218.256 0.488 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc(F)c(F)c1 ZINC000037623099 181242255 /nfs/dbraw/zinc/24/22/55/181242255.db2.gz XMMKPXPSVVGVGG-MRVPVSSYSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)Cc1ccc(N[C@H]2CCOC2)cc1 ZINC000070966683 181247302 /nfs/dbraw/zinc/24/73/02/181247302.db2.gz OFFVLYKCLZAGKX-NSHDSACASA-N 0 0 220.272 0.915 10 0 BCAERN NC(=O)Cn1c(N)nc2c1cccc2F ZINC000037421056 181248167 /nfs/dbraw/zinc/24/81/67/181248167.db2.gz RFTCKJQIABOCIF-UHFFFAOYSA-N 0 0 208.196 0.243 10 0 BCAERN NC(=O)NC(=O)CNCc1ccc(F)cc1F ZINC000051017465 181254892 /nfs/dbraw/zinc/25/48/92/181254892.db2.gz LPGWFMYALMSWQP-UHFFFAOYSA-N 0 0 243.213 0.249 10 0 BCAERN NC(=O)NC(=O)Cn1ccc2ccc(N)cc21 ZINC000037222418 181255446 /nfs/dbraw/zinc/25/54/46/181255446.db2.gz FXIIQLGUARYADS-UHFFFAOYSA-N 0 0 232.243 0.418 10 0 BCAERN NC(=O)[C@@H](N)c1ccccc1Br ZINC000037460234 181265060 /nfs/dbraw/zinc/26/50/60/181265060.db2.gz BPTTUHADOVKVQH-ZETCQYMHSA-N 0 0 229.077 0.934 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)c1sccc1N ZINC000040301986 181269102 /nfs/dbraw/zinc/26/91/02/181269102.db2.gz XSKZQNSMKXCIBQ-ZETCQYMHSA-N 0 0 239.300 0.420 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1 ZINC000020293989 181269333 /nfs/dbraw/zinc/26/93/33/181269333.db2.gz PHFMFJMEQJFABB-JTQLQIEISA-N 0 0 233.271 0.359 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ncccc1N ZINC000020294098 181270248 /nfs/dbraw/zinc/27/02/48/181270248.db2.gz LRPZKDFXMAYQGB-QMMMGPOBSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@@H]1CCC[C@H]1Nc1ncc(F)cn1 ZINC000301808844 181271307 /nfs/dbraw/zinc/27/13/07/181271307.db2.gz ZHGWDNJJJXFOQC-HTQZYQBOSA-N 0 0 224.239 0.682 10 0 BCAERN OCCN1CCN(c2nsnc2Cl)CC1 ZINC000035232228 356422816 /nfs/dbraw/zinc/42/28/16/356422816.db2.gz NZSSTYGRATXXFS-UHFFFAOYSA-N 0 0 248.739 0.306 10 0 BCAERN CC(C)=CCNC(=O)N1CCCNC(=O)[C@H]1C ZINC000190621088 356447288 /nfs/dbraw/zinc/44/72/88/356447288.db2.gz QSALCPRXDXYXPL-SNVBAGLBSA-N 0 0 239.319 0.873 10 0 BCAERN NC(=O)[C@H](NC[C@@H]1CCCO1)c1cccnc1 ZINC000037943149 181278584 /nfs/dbraw/zinc/27/85/84/181278584.db2.gz QPOMDOBTRYYRML-WDEREUQCSA-N 0 0 235.287 0.377 10 0 BCAERN NC(=O)c1c(N)ncn1Cc1ccccc1 ZINC000034203919 181285533 /nfs/dbraw/zinc/28/55/33/181285533.db2.gz JXMZBRXAVDDAQG-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(N)cc1F ZINC000020474823 181282751 /nfs/dbraw/zinc/28/27/51/181282751.db2.gz HBJIHVOOPKUDCZ-SNVBAGLBSA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@H]1COCCN1C/C=C/c1ccccc1 ZINC000092229784 181283794 /nfs/dbraw/zinc/28/37/94/181283794.db2.gz CHNKARBHJKJKRI-WXJAXGNASA-N 0 0 246.310 0.886 10 0 BCAERN CO[C@@H]1C[C@@H](CO)[N@H+](C[C@@H]2CC(C)(C)CO2)C1 ZINC000639633862 356548531 /nfs/dbraw/zinc/54/85/31/356548531.db2.gz CMLXPZHYVDBPDW-TUAOUCFPSA-N 0 0 243.347 0.883 10 0 BCAERN CC(C)[N@H+](C)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000051395134 538470005 /nfs/dbraw/zinc/47/00/05/538470005.db2.gz VEDSWOJEPQLKBM-DTWKUNHWSA-N 0 0 201.266 0.959 10 0 BCAERN CCS(=O)(=O)c1cccnc1CN ZINC000675057690 538480045 /nfs/dbraw/zinc/48/00/45/538480045.db2.gz IRWFGIGOFZWMAM-UHFFFAOYSA-N 0 0 200.263 0.334 10 0 BCAERN COc1cc(-c2cnn(CCO)c2N)sn1 ZINC000675055561 538475732 /nfs/dbraw/zinc/47/57/32/538475732.db2.gz WJTRWGIANUNHPX-UHFFFAOYSA-N 0 0 240.288 0.590 10 0 BCAERN C[C@@H](O)[C@@H]([NH3+])c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056378 538478162 /nfs/dbraw/zinc/47/81/62/538478162.db2.gz OVLAYJRNVGZGHF-MLUIRONXSA-N 0 0 235.243 0.642 10 0 BCAERN CCC[C@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068334 538496435 /nfs/dbraw/zinc/49/64/35/538496435.db2.gz PDFFZPJIQSMWDL-SSDOTTSWSA-N 0 0 224.264 0.811 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H](C)C(N)=S ZINC000040351867 356651956 /nfs/dbraw/zinc/65/19/56/356651956.db2.gz FWSIIDWHUKQVQU-LURJTMIESA-N 0 0 212.274 0.992 10 0 BCAERN Cc1nn(CC[NH+](C)C)c(C)c1[S@](=O)[O-] ZINC000675061589 538488098 /nfs/dbraw/zinc/48/80/98/538488098.db2.gz KDDLBAHWCBWHBA-UHFFFAOYSA-N 0 0 231.321 0.642 10 0 BCAERN O=Cc1c(F)cncc1N1CCOCC1 ZINC000675063871 538490905 /nfs/dbraw/zinc/49/09/05/538490905.db2.gz RKTATNVXDXFYPT-UHFFFAOYSA-N 0 0 210.208 0.870 10 0 BCAERN CCCCOC[C@H](O)CSCCC(N)=O ZINC000399391906 356657872 /nfs/dbraw/zinc/65/78/72/356657872.db2.gz CFVOSUVYLFHRHY-VIFPVBQESA-N 0 0 235.349 0.773 10 0 BCAERN Nc1cc(CC(=O)[O-])ccc1NCC[NH3+] ZINC000675067253 538493355 /nfs/dbraw/zinc/49/33/55/538493355.db2.gz CPZGGQPFDIUMLV-UHFFFAOYSA-N 0 0 209.249 0.267 10 0 BCAERN COC(=O)[C@@H]1CCCN1c1cnc(C=O)cn1 ZINC000675067419 538494164 /nfs/dbraw/zinc/49/41/64/538494164.db2.gz FWNPJOKALWPPGK-VIFPVBQESA-N 0 0 235.243 0.431 10 0 BCAERN COC(=O)[C@H]1CCN(c2cccc(C=O)n2)C1 ZINC000675067560 538494988 /nfs/dbraw/zinc/49/49/88/538494988.db2.gz INBJBPHZDNZSGW-VIFPVBQESA-N 0 0 234.255 0.893 10 0 BCAERN COC(=O)[C@@H]1CCN(c2cccc(C=O)n2)C1 ZINC000675067559 538495028 /nfs/dbraw/zinc/49/50/28/538495028.db2.gz INBJBPHZDNZSGW-SECBINFHSA-N 0 0 234.255 0.893 10 0 BCAERN COC(=O)[C@@H]1CCN(c2ccnc(C=O)c2)C1 ZINC000675069610 538499534 /nfs/dbraw/zinc/49/95/34/538499534.db2.gz ZKGACHNNFKAPLW-SECBINFHSA-N 0 0 234.255 0.893 10 0 BCAERN COCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]12 ZINC000675070165 538500230 /nfs/dbraw/zinc/50/02/30/538500230.db2.gz MVWGONGXBKZIHF-AATLWQCWSA-N 0 0 213.277 0.156 10 0 BCAERN CC(C)(C)S(=O)(=O)CCC[S@@](N)=O ZINC000675070717 538500772 /nfs/dbraw/zinc/50/07/72/538500772.db2.gz BSAGOLCORMZOSM-LBPRGKRZSA-N 0 0 227.351 0.212 10 0 BCAERN CCOC(=O)[C@H](SC[C@@H](O)CO)C(C)C ZINC000179863876 366325568 /nfs/dbraw/zinc/32/55/68/366325568.db2.gz UPJHTNATUVXLDP-DTWKUNHWSA-N 0 0 236.333 0.661 10 0 BCAERN CCOC(=O)[C@@H](SC[C@@H](O)CO)C(C)C ZINC000179863888 366325581 /nfs/dbraw/zinc/32/55/81/366325581.db2.gz UPJHTNATUVXLDP-IUCAKERBSA-N 0 0 236.333 0.661 10 0 BCAERN COC(=O)C1(C[S@](N)=O)CCCCC1 ZINC000675070548 538501933 /nfs/dbraw/zinc/50/19/33/538501933.db2.gz BFHDRDRZMIRCFT-CQSZACIVSA-N 0 0 219.306 0.732 10 0 BCAERN CCOC(=O)C[C@H]([S@](N)=O)C(F)(F)F ZINC000675071426 538502404 /nfs/dbraw/zinc/50/24/04/538502404.db2.gz LHIWUBQLAGTKNW-YZSVAWROSA-N 0 0 233.211 0.493 10 0 BCAERN CC(C)O[C@]1(C[S@@](N)=O)CCOC1 ZINC000675071329 538502942 /nfs/dbraw/zinc/50/29/42/538502942.db2.gz JUWWOWUVYJEZBG-OQPBUACISA-N 0 0 207.295 0.193 10 0 BCAERN N[S@](=O)[C@@H]1CCCN(C(=O)C2CCCC2)C1 ZINC000675072178 538503222 /nfs/dbraw/zinc/50/32/22/538503222.db2.gz ZTEDLZVSZYNOSY-QLJPJBMISA-N 0 0 244.360 0.790 10 0 BCAERN O=S1(=O)CC(NCc2cccnc2Cl)C1 ZINC000675073403 538506019 /nfs/dbraw/zinc/50/60/19/538506019.db2.gz WFMYEGAZVXKVDU-UHFFFAOYSA-N 0 0 246.719 0.622 10 0 BCAERN CCC[C@@H](C)C(=O)NC1CC(N)(C(=O)OC)C1 ZINC000675073708 538506472 /nfs/dbraw/zinc/50/64/72/538506472.db2.gz MTGVRDOQLHLKRD-YDNLMGDJSA-N 0 0 242.319 0.572 10 0 BCAERN COC(=O)c1cn(Cc2csc(N)n2)nn1 ZINC000675074095 538507050 /nfs/dbraw/zinc/50/70/50/538507050.db2.gz XRABOUJTMUBJPD-UHFFFAOYSA-N 0 0 239.260 0.152 10 0 BCAERN Cc1nn(C)cc1[C@@H](C)S(N)(=O)=O ZINC000083569951 538515582 /nfs/dbraw/zinc/51/55/82/538515582.db2.gz WEVMVMMUOZAFMG-ZCFIWIBFSA-N 0 0 203.267 0.078 10 0 BCAERN CC(C)(C)OC(=O)NO[C@H](CO)[C@H]1CCOC1 ZINC000675080863 538519918 /nfs/dbraw/zinc/51/99/18/538519918.db2.gz WVEXFPUVSZNLDW-DTWKUNHWSA-N 0 0 247.291 0.840 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCOC(C)(C)C2 ZINC000084324204 538530481 /nfs/dbraw/zinc/53/04/81/538530481.db2.gz WJSLVMRGFCZPDB-XVKPBYJWSA-N 0 0 200.234 0.886 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2cncn2)C1 ZINC000086626853 538558049 /nfs/dbraw/zinc/55/80/49/538558049.db2.gz YNVCJQVVCGOPLV-APPZFPTMSA-N 0 0 210.237 0.046 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCO[C@H](C)C2 ZINC000084324701 538530956 /nfs/dbraw/zinc/53/09/56/538530956.db2.gz GRDFFKJZHOINPR-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1ccn([C@@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627184 538558186 /nfs/dbraw/zinc/55/81/86/538558186.db2.gz HCDHUBZMBJKFCE-SCZZXKLOSA-N 0 0 209.249 0.699 10 0 BCAERN NS(=O)(=O)C[C@@H]1Cc2ccccc2O1 ZINC000085537559 538541857 /nfs/dbraw/zinc/54/18/57/538541857.db2.gz CFXRJAMMNPBZKC-QMMMGPOBSA-N 0 0 213.258 0.279 10 0 BCAERN Cc1nn(C)c(Cn2cc(N)nn2)c1Cl ZINC000086491378 538554781 /nfs/dbraw/zinc/55/47/81/538554781.db2.gz RXIVRRXIVKKMRG-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN CCc1cc(Cn2cc(N)nn2)n(C)n1 ZINC000086491456 538554912 /nfs/dbraw/zinc/55/49/12/538554912.db2.gz SRMIOTOKMWHXKM-UHFFFAOYSA-N 0 0 206.253 0.205 10 0 BCAERN CC(C)n1ccc(Cn2cc(N)nn2)n1 ZINC000086491518 538556381 /nfs/dbraw/zinc/55/63/81/538556381.db2.gz IZAULDXERYNUNJ-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN Cc1cnn([C@H]2CC[C@]([NH3+])(C(=O)[O-])C2)c1 ZINC000086626891 538557060 /nfs/dbraw/zinc/55/70/60/538557060.db2.gz UXXFUFRGNIFNOV-WCBMZHEXSA-N 0 0 209.249 0.699 10 0 BCAERN CC(C)n1ncnc1Cn1cc(N)cn1 ZINC000083978495 538525666 /nfs/dbraw/zinc/52/56/66/538525666.db2.gz VHVSMIADDCGGRA-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN Cc1cc(Cl)nc(CS(N)(=O)=O)n1 ZINC000087735232 538569424 /nfs/dbraw/zinc/56/94/24/538569424.db2.gz FSRZBHZXLNECLQ-UHFFFAOYSA-N 0 0 221.669 0.227 10 0 BCAERN O=C1NCCC[C@@H]1C[C@H](O)C(F)(F)F ZINC000133779961 538603065 /nfs/dbraw/zinc/60/30/65/538603065.db2.gz DCFCRGFNFYFFBL-RITPCOANSA-N 0 0 211.183 0.826 10 0 BCAERN NC(=O)[C@@H](N)c1cc(F)cc(Cl)c1 ZINC000168287496 356715364 /nfs/dbraw/zinc/71/53/64/356715364.db2.gz UBLJZYJZHLJNTK-ZETCQYMHSA-N 0 0 202.616 0.964 10 0 BCAERN COc1ncccc1Cn1cc(N)nn1 ZINC000087415546 538567101 /nfs/dbraw/zinc/56/71/01/538567101.db2.gz QVNYKOINLXWJAJ-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H](CC[NH3+])CC(=O)[O-] ZINC000136294792 538699515 /nfs/dbraw/zinc/69/95/15/538699515.db2.gz IIGWOIMQIZUZRS-ZETCQYMHSA-N 0 0 232.280 0.703 10 0 BCAERN COCCn1cc(N)c(=O)c(Br)c1 ZINC000160451609 356981498 /nfs/dbraw/zinc/98/14/98/356981498.db2.gz PGPIDYOUUJGLNW-UHFFFAOYSA-N 0 0 247.092 0.839 10 0 BCAERN NC(=O)c1cc(N2CCC[C@H]2CCCO)ccn1 ZINC000052761273 181289735 /nfs/dbraw/zinc/28/97/35/181289735.db2.gz ZCXPMJAPVSNYNV-JTQLQIEISA-N 0 0 249.314 0.922 10 0 BCAERN CO[C@H](C)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000160547340 357049899 /nfs/dbraw/zinc/04/98/99/357049899.db2.gz KXELJTMGMOLFDI-VGMNWLOBSA-N 0 0 201.266 0.441 10 0 BCAERN CCc1nc(CN2C[C@H](F)C[C@@H]2CO)no1 ZINC000372512457 357081613 /nfs/dbraw/zinc/08/16/13/357081613.db2.gz IJNLBUXRHNSLBG-HTQZYQBOSA-N 0 0 229.255 0.537 10 0 BCAERN NC(=S)CNC(=O)c1ccc(F)cn1 ZINC000129967961 357091240 /nfs/dbraw/zinc/09/12/40/357091240.db2.gz NXOAAGKCZNGNAD-UHFFFAOYSA-N 0 0 213.237 0.237 10 0 BCAERN CNS(=O)(=O)Nc1cccc(O)c1C ZINC000160641982 357155521 /nfs/dbraw/zinc/15/55/21/357155521.db2.gz JZBAZBPERPXLKB-UHFFFAOYSA-N 0 0 216.262 0.577 10 0 BCAERN CNS(=O)(=O)Nc1cccc(Cl)c1O ZINC000160648788 357156463 /nfs/dbraw/zinc/15/64/63/357156463.db2.gz BSGIKARGGPWAPA-UHFFFAOYSA-N 0 0 236.680 0.922 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2COCCN2)[C@H]1C ZINC000390765377 357115718 /nfs/dbraw/zinc/11/57/18/357115718.db2.gz QCGUGRUINCTBRB-LPEHRKFASA-N 0 0 212.293 0.232 10 0 BCAERN CCN(C)S(=O)(=O)c1cnc(Cl)nc1 ZINC000035357833 357195219 /nfs/dbraw/zinc/19/52/19/357195219.db2.gz DYIHSOCIRQTNLZ-UHFFFAOYSA-N 0 0 235.696 0.770 10 0 BCAERN C[C@H](O)C(=O)[C@H]1CCO[C@]2(CCOC2)C1 ZINC000300041269 357175575 /nfs/dbraw/zinc/17/55/75/357175575.db2.gz XSQIXTLKJWVWIH-ATZCPNFKSA-N 0 0 214.261 0.522 10 0 BCAERN COCn1c(=O)ccc2c1CCCC2=O ZINC000137590954 357186007 /nfs/dbraw/zinc/18/60/07/357186007.db2.gz QHMXPBNAYKTWEK-UHFFFAOYSA-N 0 0 207.229 0.971 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000259276738 538811343 /nfs/dbraw/zinc/81/13/43/538811343.db2.gz MDPOFMUBXKEMFT-JGVFFNPUSA-N 0 0 244.291 0.574 10 0 BCAERN O=C(N[C@H]1CCC[C@@H]1CO)C(F)(F)F ZINC000218011371 357267263 /nfs/dbraw/zinc/26/72/63/357267263.db2.gz LLJCTBRVKCTUIC-RITPCOANSA-N 0 0 211.183 0.826 10 0 BCAERN COC(=O)C[S@@](=O)Cc1ccco1 ZINC000015042630 357338950 /nfs/dbraw/zinc/33/89/50/357338950.db2.gz PCHRYDWVGYYWOL-CYBMUJFWSA-N 0 0 202.231 0.701 10 0 BCAERN N#CCCOCCn1cnc2c1ncnc2N ZINC000385356212 357513176 /nfs/dbraw/zinc/51/31/76/357513176.db2.gz GYPSFPAVGMEMED-UHFFFAOYSA-N 0 0 232.247 0.339 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)Cc1ncnn1C ZINC000168862028 357487339 /nfs/dbraw/zinc/48/73/39/357487339.db2.gz BEGJERCMNJMERB-SFYZADRCSA-N 0 0 209.249 0.352 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CC(=O)OC(C)(C)C ZINC000189308838 357630909 /nfs/dbraw/zinc/63/09/09/357630909.db2.gz HFFGOIABFWCWLH-SECBINFHSA-N 0 0 242.319 0.539 10 0 BCAERN NC(=O)c1cc2c(nc1NCCC(=O)[O-])CCC2 ZINC000043404783 181292077 /nfs/dbraw/zinc/29/20/77/181292077.db2.gz XVQKLOHXLDXATI-UHFFFAOYSA-N 0 0 249.270 0.556 10 0 BCAERN NC(=O)c1cc(OC[C@H]2CCCO2)ccc1N ZINC000042373251 181291676 /nfs/dbraw/zinc/29/16/76/181291676.db2.gz WPHXCCYSPQHZHB-SECBINFHSA-N 0 0 236.271 0.926 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1cccnc1 ZINC000188906855 357589587 /nfs/dbraw/zinc/58/95/87/357589587.db2.gz IAFVGJSHJQWMAB-VIFPVBQESA-N 0 0 233.271 0.432 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccc[nH]1 ZINC000188866027 357593145 /nfs/dbraw/zinc/59/31/45/357593145.db2.gz ADESZCXVTSLJHB-MRVPVSSYSA-N 0 0 221.260 0.365 10 0 BCAERN CC(C)CC(=O)N1CCCNC(=O)[C@H]1C ZINC000188879932 357594298 /nfs/dbraw/zinc/59/42/98/357594298.db2.gz KMZOXSZEXZFNOM-SECBINFHSA-N 0 0 212.293 0.770 10 0 BCAERN CCNS(=O)(=O)C1(COC)CCC1 ZINC000685947117 538888875 /nfs/dbraw/zinc/88/88/75/538888875.db2.gz IYKLZBZIUTUMJZ-UHFFFAOYSA-N 0 0 207.295 0.495 10 0 BCAERN CC(C)(C)OC(=O)c1nnc2n1CCNC2 ZINC000685949512 538892294 /nfs/dbraw/zinc/89/22/94/538892294.db2.gz SRLLTKNLNJRZHX-UHFFFAOYSA-N 0 0 224.264 0.337 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ncccn1 ZINC000685952889 538894534 /nfs/dbraw/zinc/89/45/34/538894534.db2.gz FHQDGXYDELAVSO-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN COCCCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189481916 357636882 /nfs/dbraw/zinc/63/68/82/357636882.db2.gz MPWSHXIRMQCLPV-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN COCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190201864 357693082 /nfs/dbraw/zinc/69/30/82/357693082.db2.gz AJSRQQJZQDEDFG-RKDXNWHRSA-N 0 0 201.266 0.564 10 0 BCAERN NC(=O)c1cc(SCCO)ccc1N ZINC000041046219 181292406 /nfs/dbraw/zinc/29/24/06/181292406.db2.gz NGXNJWFFTIDMNE-UHFFFAOYSA-N 0 0 212.274 0.452 10 0 BCAERN CO[C@H](C)CNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190808782 357731958 /nfs/dbraw/zinc/73/19/58/357731958.db2.gz RNTKDJIPZYTMHL-OPRDCNLKSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)NC1CC1 ZINC000190994981 357736676 /nfs/dbraw/zinc/73/66/76/357736676.db2.gz BTKRGCQGXZVPLV-SSDOTTSWSA-N 0 0 211.265 0.069 10 0 BCAERN CC[C@](C)(OC)C(=O)N1CCO[C@@H](CO)C1 ZINC000234104240 357774665 /nfs/dbraw/zinc/77/46/65/357774665.db2.gz ANNAXAGXJIQFEX-KOLCDFICSA-N 0 0 231.292 0.021 10 0 BCAERN CCN1CN(C[C@@](C)(O)CC)CC1=O ZINC000191565335 357785296 /nfs/dbraw/zinc/78/52/96/357785296.db2.gz VUVRKADPJMJHNG-JTQLQIEISA-N 0 0 200.282 0.269 10 0 BCAERN C[C@H](O)c1noc([C@H]2COCCO2)n1 ZINC000168882304 357969599 /nfs/dbraw/zinc/96/95/99/357969599.db2.gz MCQGFBGPUBDMMW-NTSWFWBYSA-N 0 0 200.194 0.211 10 0 BCAERN NC(=O)c1ccc(C[N@H+](CC(=O)[O-])C2CC2)cc1 ZINC000037396461 181294482 /nfs/dbraw/zinc/29/44/82/181294482.db2.gz AQWCVTDFLROSHF-UHFFFAOYSA-N 0 0 248.282 0.835 10 0 BCAERN CC(C)(O)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000606276015 491119295 /nfs/dbraw/zinc/11/92/95/491119295.db2.gz XEPDHAMRLKKHHU-SFYZADRCSA-N 0 0 201.266 0.177 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2CCCC[C@H]2O)n1 ZINC000229892017 491121497 /nfs/dbraw/zinc/12/14/97/491121497.db2.gz IWXZHSIQBMCADA-WCBMZHEXSA-N 0 0 223.276 0.453 10 0 BCAERN NC(=O)c1ccc(C[N@@H+]2CCCOCC2)c(N)c1 ZINC000061914019 181295329 /nfs/dbraw/zinc/29/53/29/181295329.db2.gz WWWFVAVRJAANSX-UHFFFAOYSA-N 0 0 249.314 0.590 10 0 BCAERN NC(=O)c1ccc(C[N@@H+]2CCC[C@@H](O)C2)c(N)c1 ZINC000036798425 181295508 /nfs/dbraw/zinc/29/55/08/181295508.db2.gz UIHSDIJPFNTPEU-LLVKDONJSA-N 0 0 249.314 0.324 10 0 BCAERN O=S1(=O)CCOCN1Cc1ccccc1 ZINC000584630910 358249106 /nfs/dbraw/zinc/24/91/06/358249106.db2.gz ADQFQBSQVJBUET-UHFFFAOYSA-N 0 0 227.285 0.806 10 0 BCAERN CN(C)CN1c2ccc(N)cc2C(=O)C1=O ZINC000584612781 358276427 /nfs/dbraw/zinc/27/64/27/358276427.db2.gz NMFHBLKXCXDFEK-UHFFFAOYSA-N 0 0 219.244 0.317 10 0 BCAERN COc1ccc2c(c1N)C(=O)N[C@H](C)C2 ZINC000584613072 358276975 /nfs/dbraw/zinc/27/69/75/358276975.db2.gz WHQFYHLLUKQRQZ-ZCFIWIBFSA-N 0 0 206.245 0.952 10 0 BCAERN Cc1cc(-n2nc(-c3cnn(C)c3)cc2N)[nH]n1 ZINC000584613177 358277087 /nfs/dbraw/zinc/27/70/87/358277087.db2.gz LFJSCOSHFUOFCP-UHFFFAOYSA-N 0 0 243.274 0.887 10 0 BCAERN COC(=O)[C@H]1NCCOc2cc(OC)ccc21 ZINC000584614967 358279286 /nfs/dbraw/zinc/27/92/86/358279286.db2.gz BKFFWJULOKKADI-NSHDSACASA-N 0 0 237.255 0.891 10 0 BCAERN CCOc1cccc(CO)c1S(N)(=O)=O ZINC000584596457 358253754 /nfs/dbraw/zinc/25/37/54/358253754.db2.gz FJIFOQIQKCXDJT-UHFFFAOYSA-N 0 0 231.273 0.225 10 0 BCAERN CO[C@H]1[C@@H](OC)[C@](C)(O)O[C@@H](C)[C@@H]1OC ZINC000584607024 358267135 /nfs/dbraw/zinc/26/71/35/358267135.db2.gz JWCZSPDQNNVYMN-SRQGCSHVSA-N 0 0 220.265 0.159 10 0 BCAERN c1ccc([C@@H]2N=C(CN3CCOCC3)ON2)cc1 ZINC000584607116 358267381 /nfs/dbraw/zinc/26/73/81/358267381.db2.gz GFTFUMCEUXQSBR-CYBMUJFWSA-N 0 0 247.298 0.951 10 0 BCAERN CC(=O)C[C@@H]1[C@@H](OC(C)=O)CC(=O)N1C ZINC000584608043 358268587 /nfs/dbraw/zinc/26/85/87/358268587.db2.gz IJFWVGIYWXSOTM-BDAKNGLRSA-N 0 0 213.233 0.128 10 0 BCAERN Cc1nncn1NC(=O)c1cccnc1 ZINC000584608342 358269377 /nfs/dbraw/zinc/26/93/77/358269377.db2.gz GWISHCDCUCIWAX-UHFFFAOYSA-N 0 0 203.205 0.365 10 0 BCAERN CC(=O)O[C@H]1C(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000584609001 358269801 /nfs/dbraw/zinc/26/98/01/358269801.db2.gz ROYRUDPALLHERT-WDEREUQCSA-N 0 0 249.222 0.518 10 0 BCAERN CC[C@@H]1NS(=O)(=O)N[C@H]1c1ccccc1 ZINC000584609009 358269807 /nfs/dbraw/zinc/26/98/07/358269807.db2.gz VCWOAICEGMQEQV-UWVGGRQHSA-N 0 0 226.301 0.944 10 0 BCAERN COc1ccc2c(c1)C[C@@](O)(C(C)=O)C2=O ZINC000584610546 358273749 /nfs/dbraw/zinc/27/37/49/358273749.db2.gz ONWQCSGJQGAROT-GFCCVEGCSA-N 0 0 220.224 0.754 10 0 BCAERN COc1ccc(C[C@H]2CNC([O-])=[NH+]N2)cc1 ZINC000584610766 358274272 /nfs/dbraw/zinc/27/42/72/358274272.db2.gz UAFNGBVDNQEAAI-VIFPVBQESA-N 0 0 221.260 0.424 10 0 BCAERN CCNS(=O)(=O)C[C@@H](O)c1ccccc1 ZINC000584610859 358274721 /nfs/dbraw/zinc/27/47/21/358274721.db2.gz NWOIVQHROWPKSK-SNVBAGLBSA-N 0 0 229.301 0.659 10 0 BCAERN COc1cn([C@@H]2CCCCO2)nc1C(=N)N ZINC000584619232 358285462 /nfs/dbraw/zinc/28/54/62/358285462.db2.gz HRRZNJVYEDAFCU-QMMMGPOBSA-N 0 0 224.264 0.875 10 0 BCAERN O=C(N[C@H]1CCOC1)c1cc(Cl)n[nH]1 ZINC000584619698 358286277 /nfs/dbraw/zinc/28/62/77/358286277.db2.gz YZGPWLLLLRJTPX-YFKPBYRVSA-N 0 0 215.640 0.582 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)CCN(C(C)C)C1=O ZINC000584619908 358286948 /nfs/dbraw/zinc/28/69/48/358286948.db2.gz LSMRMEHYCPHYIG-SECBINFHSA-N 0 0 227.260 0.376 10 0 BCAERN Nc1cnn(-c2cncc(-n3cc(N)cn3)n2)c1 ZINC000584623864 358291757 /nfs/dbraw/zinc/29/17/57/358291757.db2.gz WUHBUPIQPWKUAI-UHFFFAOYSA-N 0 0 242.246 0.012 10 0 BCAERN Cc1cccc2c1CC[C@]21NC(=O)NC1=O ZINC000584649277 358304026 /nfs/dbraw/zinc/30/40/26/358304026.db2.gz ZWMBROLEXBGKES-LBPRGKRZSA-N 0 0 216.240 0.976 10 0 BCAERN COC[C@H](OC)C(=O)CC(=O)OC(C)(C)C ZINC000584649096 358304292 /nfs/dbraw/zinc/30/42/92/358304292.db2.gz YNYNQQHYKKQYJI-VIFPVBQESA-N 0 0 232.276 0.949 10 0 BCAERN COC[C@@]12CC[C@@H]([C@H](C(=O)OC)C1)N2C(C)=O ZINC000584659699 358311350 /nfs/dbraw/zinc/31/13/50/358311350.db2.gz SDRCUIDCCYGPAJ-JFGNBEQYSA-N 0 0 241.287 0.575 10 0 BCAERN Cc1cccc(Cn2nnc3c[nH]nc3c2=O)c1 ZINC000584660606 358311888 /nfs/dbraw/zinc/31/18/88/358311888.db2.gz VJELKUKBDUREQP-UHFFFAOYSA-N 0 0 241.254 0.871 10 0 BCAERN COc1cccc2c1CC[C@]1(C2)NC(=O)NC1=O ZINC000584660310 358311926 /nfs/dbraw/zinc/31/19/26/358311926.db2.gz MGJOQKTZYOSVFX-CYBMUJFWSA-N 0 0 246.266 0.762 10 0 BCAERN CN(C)C(=O)N(CC[NH+](C)C)C(=O)N(C)C ZINC000584660807 358311949 /nfs/dbraw/zinc/31/19/49/358311949.db2.gz DVSDBPSLFAPLEY-UHFFFAOYSA-N 0 0 230.312 0.213 10 0 BCAERN COc1cccc2c1CC[C@@]1(C2)NC(=O)NC1=O ZINC000584660311 358311964 /nfs/dbraw/zinc/31/19/64/358311964.db2.gz MGJOQKTZYOSVFX-ZDUSSCGKSA-N 0 0 246.266 0.762 10 0 BCAERN CC1(C)OC(=O)C(=C2NCCCCN2)C(=O)O1 ZINC000584661408 358312718 /nfs/dbraw/zinc/31/27/18/358312718.db2.gz UTEIAHDUZGCEDA-UHFFFAOYSA-N 0 0 240.259 0.007 10 0 BCAERN CC(=O)N[C@H]1c2ccccc2CCN(C)C1=O ZINC000584661686 358312735 /nfs/dbraw/zinc/31/27/35/358312735.db2.gz GCJKZRCYVHDHJX-LBPRGKRZSA-N 0 0 232.283 0.878 10 0 BCAERN CCC[C@@H](O)/C(F)=C\C(=O)N1CCOC1=O ZINC000584631307 358283612 /nfs/dbraw/zinc/28/36/12/358283612.db2.gz NWLXFSVHORHECD-HYDMIIDASA-N 0 0 231.223 0.980 10 0 BCAERN C[C@@H]1Cc2ccccc2[C@]12NC(=O)NC2=O ZINC000584643256 358328386 /nfs/dbraw/zinc/32/83/86/358328386.db2.gz UWJZWXROLYXUGV-JMCQJSRRSA-N 0 0 216.240 0.914 10 0 BCAERN CCCc1cc(C(=O)NCCO)c(=O)[nH]c1C ZINC000584633278 358317049 /nfs/dbraw/zinc/31/70/49/358317049.db2.gz YUIIMMKBSIOOHJ-UHFFFAOYSA-N 0 0 238.287 0.770 10 0 BCAERN COCCOc1ccc(N)c(OCCOC)n1 ZINC000584633512 358317066 /nfs/dbraw/zinc/31/70/66/358317066.db2.gz OVNGEZFTYCNIRJ-UHFFFAOYSA-N 0 0 242.275 0.714 10 0 BCAERN O=C(CC[C@@H](O)CO)Nc1ccccc1 ZINC000584634523 358318152 /nfs/dbraw/zinc/31/81/52/358318152.db2.gz IPBMGGILSVCQFL-SNVBAGLBSA-N 0 0 209.245 0.759 10 0 BCAERN CCN(C)c1nc(OC)cc(C(=O)OC)n1 ZINC000584636922 358321579 /nfs/dbraw/zinc/32/15/79/358321579.db2.gz IWSUYYDQOGVWRD-UHFFFAOYSA-N 0 0 225.248 0.728 10 0 BCAERN CC(C)(C)n1nnnc1[C@@H]1CCC(=O)N1 ZINC000584637147 358322277 /nfs/dbraw/zinc/32/22/77/358322277.db2.gz ZIXGDUWEPSCGQK-LURJTMIESA-N 0 0 209.253 0.379 10 0 BCAERN CN(C)c1cc(C(N)=O)nc(Cl)n1 ZINC000584637379 358322844 /nfs/dbraw/zinc/32/28/44/358322844.db2.gz SNRGYVRFELNFDI-UHFFFAOYSA-N 0 0 200.629 0.295 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CC[C@@H]2CCCC[C@@H]21 ZINC000226016942 358332967 /nfs/dbraw/zinc/33/29/67/358332967.db2.gz SJVJVTJOKHAODR-DCAQKATOSA-N 0 0 236.315 0.914 10 0 BCAERN NC(=O)c1ccc(N)c(N2CCCC2)c1 ZINC000071009562 181297856 /nfs/dbraw/zinc/29/78/56/181297856.db2.gz CXSJNGITIMPKOT-UHFFFAOYSA-N 0 0 205.261 0.968 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](O)[C@@H](CCO)C1 ZINC000160754250 358431693 /nfs/dbraw/zinc/43/16/93/358431693.db2.gz FVRXDXYQJSOHPF-UWVGGRQHSA-N 0 0 245.319 0.987 10 0 BCAERN NC(=O)c1ccc(N)c(N(CCO)C2CC2)c1 ZINC000103954646 181297670 /nfs/dbraw/zinc/29/76/70/181297670.db2.gz FKQWXRHJIQNCCJ-UHFFFAOYSA-N 0 0 235.287 0.329 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](C)[C@H]1C(=O)[O-] ZINC000300228102 358570207 /nfs/dbraw/zinc/57/02/07/358570207.db2.gz JOFIZXFKBWPLRI-KATARQTJSA-N 0 0 215.293 0.941 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@H](C)[C@@H]1C(=O)[O-] ZINC000300228101 358570372 /nfs/dbraw/zinc/57/03/72/358570372.db2.gz JOFIZXFKBWPLRI-AATLWQCWSA-N 0 0 215.293 0.941 10 0 BCAERN CC(C)[C@@H](NC1=NCCCS1)C(N)=O ZINC000231055364 358579795 /nfs/dbraw/zinc/57/97/95/358579795.db2.gz MXNAIKUVNDYDAZ-SSDOTTSWSA-N 0 0 215.322 0.579 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1[C@@H]1CCOC1 ZINC000160796587 358631502 /nfs/dbraw/zinc/63/15/02/358631502.db2.gz HFZZICOCPVMVLC-RXMQYKEDSA-N 0 0 216.624 0.151 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCn2ccnc2)O1 ZINC000130994928 358656254 /nfs/dbraw/zinc/65/62/54/358656254.db2.gz SDXYJSRLRWFWQN-VHSXEESVSA-N 0 0 223.276 0.567 10 0 BCAERN CN([C@H]1CCCSC1)S(N)(=O)=O ZINC000306148253 358758713 /nfs/dbraw/zinc/75/87/13/358758713.db2.gz CDCUEMVGTWMYQY-LURJTMIESA-N 0 0 210.324 0.017 10 0 BCAERN CC(F)(F)CCN1C(=O)[N-]C(=O)C1=O ZINC000306148289 358758803 /nfs/dbraw/zinc/75/88/03/358758803.db2.gz AQULXDAAHVZRSG-UHFFFAOYSA-N 0 0 206.148 0.110 10 0 BCAERN CCCc1c(Cl)[nH]c(=O)n(N(C)C)c1=O ZINC000160801179 358713447 /nfs/dbraw/zinc/71/34/47/358713447.db2.gz LRGMVMZJVGOZFS-UHFFFAOYSA-N 0 0 231.683 0.340 10 0 BCAERN Cc1c(Cl)[nH]c(=O)n(CC2CC2)c1=O ZINC000160818702 358850208 /nfs/dbraw/zinc/85/02/08/358850208.db2.gz LAECVKDCLRPIPP-UHFFFAOYSA-N 0 0 214.652 0.908 10 0 BCAERN CCC[C@@H](C(=O)OCC)N1CCO[C@H](CO)C1 ZINC000135823178 358851572 /nfs/dbraw/zinc/85/15/72/358851572.db2.gz CYXJSPYBUZSYGN-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN CSc1cncc(N[C@H]2C[C@@H]2CO)n1 ZINC000306151776 358918012 /nfs/dbraw/zinc/91/80/12/358918012.db2.gz DHFVOFSXJPKKKW-RQJHMYQMSA-N 0 0 211.290 0.991 10 0 BCAERN CCOCCOCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000056971772 358901038 /nfs/dbraw/zinc/90/10/38/358901038.db2.gz IZGDLILWBIZDOH-WDEREUQCSA-N 0 0 245.319 0.723 10 0 BCAERN CN1c2ccccc2C(=O)N(C)[C@H](N)C1=O ZINC000053993671 358960302 /nfs/dbraw/zinc/96/03/02/358960302.db2.gz GULQCQMLHFERMQ-VIFPVBQESA-N 0 0 219.244 0.020 10 0 BCAERN Brc1cc(-n2cncn2)ncn1 ZINC000160860760 358970990 /nfs/dbraw/zinc/97/09/90/358970990.db2.gz WNIPCYQDAXJLHL-UHFFFAOYSA-N 0 0 226.037 0.820 10 0 BCAERN Nc1nccc(CO)c1Br ZINC000306169624 358977915 /nfs/dbraw/zinc/97/79/15/358977915.db2.gz APRGLYSCJQPDOB-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Nc1cc(N)nc(S[C@H]2CCCO2)n1 ZINC000306160044 358958790 /nfs/dbraw/zinc/95/87/90/358958790.db2.gz FNIIBEWFBAEQQW-ZETCQYMHSA-N 0 0 212.278 0.870 10 0 BCAERN Nc1ncc([C@@H](O)c2csnn2)s1 ZINC000306176562 358985989 /nfs/dbraw/zinc/98/59/89/358985989.db2.gz WJUPLMFMPXBGRB-YFKPBYRVSA-N 0 0 214.275 0.659 10 0 BCAERN NS(=O)(=O)Oc1cccc(C=O)c1 ZINC000306179136 358991758 /nfs/dbraw/zinc/99/17/58/358991758.db2.gz QTJRLSQHVXLQDE-UHFFFAOYSA-N 0 0 201.203 0.081 10 0 BCAERN OC[C@]1(O)CCN(c2ccnc(Cl)c2)C1 ZINC000306181246 358996937 /nfs/dbraw/zinc/99/69/37/358996937.db2.gz UCQSOBCKKUZZRX-JTQLQIEISA-N 0 0 228.679 0.669 10 0 BCAERN C[C@@H]1CS(=O)(=O)C[C@@H](C2CCC2)N1 ZINC000306182915 359000214 /nfs/dbraw/zinc/00/02/14/359000214.db2.gz AUNWBWCPZNYTKQ-APPZFPTMSA-N 0 0 203.307 0.562 10 0 BCAERN Nc1cc(N)[nH+]c(SCC2COC2)n1 ZINC000306183351 359000884 /nfs/dbraw/zinc/00/08/84/359000884.db2.gz AUCRGLSUUKEEPF-UHFFFAOYSA-N 0 0 212.278 0.380 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(C(F)(F)F)no1 ZINC000130291531 359013609 /nfs/dbraw/zinc/01/36/09/359013609.db2.gz HRJAPKMGCOQBMV-STHAYSLISA-N 0 0 211.143 0.469 10 0 BCAERN COC(=O)C(C)(C)[C@@H]1CC[C@@H](O)CO1 ZINC000215621381 359016161 /nfs/dbraw/zinc/01/61/61/359016161.db2.gz WBXXFAOFOPOSPH-SFYZADRCSA-N 0 0 202.250 0.726 10 0 BCAERN CCC(=O)CN1CCC[C@H]2C(=O)NC[C@H]21 ZINC000299993556 359019098 /nfs/dbraw/zinc/01/90/98/359019098.db2.gz BGXALBXSBUHVHE-NXEZZACHSA-N 0 0 210.277 0.176 10 0 BCAERN CCC(=O)CN1CCC[C@@H]2C(=O)NC[C@H]21 ZINC000299993558 359019177 /nfs/dbraw/zinc/01/91/77/359019177.db2.gz BGXALBXSBUHVHE-VHSXEESVSA-N 0 0 210.277 0.176 10 0 BCAERN O=C(c1cccnc1)N1CCn2ccnc2C1 ZINC000074785102 359128308 /nfs/dbraw/zinc/12/83/08/359128308.db2.gz RLTYEEDZMGWCDP-UHFFFAOYSA-N 0 0 228.255 0.934 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)[C@H]1C[C@H]1C)CC2 ZINC000246798611 359164887 /nfs/dbraw/zinc/16/48/87/359164887.db2.gz SOLWTLCEYUOXLA-BBBLOLIVSA-N 0 0 248.330 0.928 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000246838973 359168509 /nfs/dbraw/zinc/16/85/09/359168509.db2.gz DGJATYMOIJHMKI-IJLUTSLNSA-N 0 0 238.331 0.576 10 0 BCAERN CC[C@@H](C(N)=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000246878219 359172155 /nfs/dbraw/zinc/17/21/55/359172155.db2.gz UUMHESZWQFKSIC-NEPJUHHUSA-N 0 0 249.314 0.799 10 0 BCAERN CC(=O)[C@H](C)N1CCC[S@](=O)CC1 ZINC000306204879 359293638 /nfs/dbraw/zinc/29/36/38/359293638.db2.gz XEPZAOZNIGATGN-SDBXPKJASA-N 0 0 203.307 0.418 10 0 BCAERN Nc1cccc(CSc2nn[nH]n2)n1 ZINC000306218164 359335861 /nfs/dbraw/zinc/33/58/61/359335861.db2.gz LHFJBFAYFLROEB-UHFFFAOYSA-N 0 0 208.250 0.469 10 0 BCAERN C[C@@H]1CN[C@H](C2CCC2)CS1(=O)=O ZINC000306218240 359336079 /nfs/dbraw/zinc/33/60/79/359336079.db2.gz FECYKLFDDKIOLJ-APPZFPTMSA-N 0 0 203.307 0.562 10 0 BCAERN C[C@H]1CN[C@@H](C2CCC2)CS1(=O)=O ZINC000306218242 359336309 /nfs/dbraw/zinc/33/63/09/359336309.db2.gz FECYKLFDDKIOLJ-IONNQARKSA-N 0 0 203.307 0.562 10 0 BCAERN COC(C)(C)C[C@@]1(C)NC(=O)[C@H](C)N1 ZINC000306221344 359347686 /nfs/dbraw/zinc/34/76/86/359347686.db2.gz JKXMCXGDBCHRDJ-OIBJUYFYSA-N 0 0 200.282 0.626 10 0 BCAERN CCc1nsc(S[C@@H]2COC[C@H]2O)n1 ZINC000306223687 359348451 /nfs/dbraw/zinc/34/84/51/359348451.db2.gz SNTYDFFEXNDSMB-PHDIDXHHSA-N 0 0 232.330 0.952 10 0 BCAERN C[C@@H]1CN(CCC(F)F)C(=O)NC1=O ZINC000306239076 359397413 /nfs/dbraw/zinc/39/74/13/359397413.db2.gz JQTOYMGZWURJAF-RXMQYKEDSA-N 0 0 206.192 0.830 10 0 BCAERN OC[C@@]1(O)CCN(c2ccnc(F)c2)C1 ZINC000306250938 359456634 /nfs/dbraw/zinc/45/66/34/359456634.db2.gz QGLCIJGJIXBVEO-SNVBAGLBSA-N 0 0 212.224 0.154 10 0 BCAERN C[C@@]1(O)CCC[C@@]1(C)[NH+]1CC(C(=O)[O-])C1 ZINC000306252861 359461092 /nfs/dbraw/zinc/46/10/92/359461092.db2.gz SGOPGFJCIZHYIP-GHMZBOCLSA-N 0 0 213.277 0.696 10 0 BCAERN COC(C)(C)CN(C)Cc1noc(CN)n1 ZINC000404310630 359495884 /nfs/dbraw/zinc/49/58/84/359495884.db2.gz OHCIKMCRMXGRRD-UHFFFAOYSA-N 0 0 228.296 0.385 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ncnc2[nH]ccc21 ZINC000308934280 491140644 /nfs/dbraw/zinc/14/06/44/491140644.db2.gz NOOCZNDKFYDJHQ-POYBYMJQSA-N 0 0 204.233 0.751 10 0 BCAERN O[C@H]1CON(Cc2ccnc(Cl)c2)C1 ZINC000306283215 359516303 /nfs/dbraw/zinc/51/63/03/359516303.db2.gz OVMFBACTXZLDKK-MRVPVSSYSA-N 0 0 214.652 0.843 10 0 BCAERN O=C(N1CCNC[C@@H]1C(F)F)C(F)(F)F ZINC000306289422 359523548 /nfs/dbraw/zinc/52/35/48/359523548.db2.gz OLHBNBMCHOYXFQ-SCSAIBSYSA-N 0 0 232.152 0.614 10 0 BCAERN [NH3+]CC(=O)N1CC(F)(F)C(F)(F)C1 ZINC000306269083 359488416 /nfs/dbraw/zinc/48/84/16/359488416.db2.gz LGCKGWGBKHRJNL-UHFFFAOYSA-N 0 0 200.135 0.058 10 0 BCAERN CC1(C)CCN(C(N)=S)CC[S@@]1=O ZINC000306297115 359538356 /nfs/dbraw/zinc/53/83/56/359538356.db2.gz BWARQWHRDLITEN-ZDUSSCGKSA-N 0 0 220.363 0.463 10 0 BCAERN NS(=O)(=O)N1C[C@@H]2CCCCC[C@H]21 ZINC000306298581 359541677 /nfs/dbraw/zinc/54/16/77/359541677.db2.gz XVHNXYSBPBUFPZ-JGVFFNPUSA-N 0 0 204.295 0.454 10 0 BCAERN CC(=O)NC1CN(C(=O)CC2(O)CCCC2)C1 ZINC000191495565 359572106 /nfs/dbraw/zinc/57/21/06/359572106.db2.gz DZXXFSBKOQSQFA-UHFFFAOYSA-N 0 0 240.303 0.029 10 0 BCAERN O=C1CSC(N2CC[C@@H](CO)C2)=N1 ZINC000306301631 359580488 /nfs/dbraw/zinc/58/04/88/359580488.db2.gz LIZBYQQWFHPCKM-ZCFIWIBFSA-N 0 0 200.263 0.667 10 0 BCAERN O=C1CSC(N2CCCCC[C@H]2CO)=N1 ZINC000306313947 359595481 /nfs/dbraw/zinc/59/54/81/359595481.db2.gz PBNUAORWWIPLKE-QMMMGPOBSA-N 0 0 228.317 0.853 10 0 BCAERN Nc1ncc(Br)nc1C(=O)N1CC1 ZINC000306335705 359635821 /nfs/dbraw/zinc/63/58/21/359635821.db2.gz GOOUZCMGQHEVQY-UHFFFAOYSA-N 0 0 243.064 0.277 10 0 BCAERN CN1CC(Nc2cc[nH+]cc2C(=O)[O-])C1 ZINC000306337120 359637012 /nfs/dbraw/zinc/63/70/12/359637012.db2.gz HTBBSMBLUKJDNA-UHFFFAOYSA-N 0 0 207.233 0.506 10 0 BCAERN CCc1ncc(C[NH2+][C@H]2CCOC[C@H]2O)s1 ZINC000623765766 359663554 /nfs/dbraw/zinc/66/35/54/359663554.db2.gz WYLBWARNXILKHZ-VHSXEESVSA-N 0 0 242.344 0.945 10 0 BCAERN CCc1ncc(C[NH2+][C@@H]2CCOC[C@@H]2O)s1 ZINC000623765767 359664239 /nfs/dbraw/zinc/66/42/39/359664239.db2.gz WYLBWARNXILKHZ-ZJUUUORDSA-N 0 0 242.344 0.945 10 0 BCAERN CO[C@@H]1C[C@H](S(N)(=O)=O)C12CCC2 ZINC000306347218 359666533 /nfs/dbraw/zinc/66/65/33/359666533.db2.gz DEWNILMKVVMUDI-RQJHMYQMSA-N 0 0 205.279 0.233 10 0 BCAERN O[C@@H]1CON(c2ccc(Cl)nn2)C1 ZINC000306358345 359684071 /nfs/dbraw/zinc/68/40/71/359684071.db2.gz ZWBUACLLLQDZAA-YFKPBYRVSA-N 0 0 201.613 0.243 10 0 BCAERN CNC(=S)N1CC[S@@](=O)CC[C@H]1C ZINC000306361617 359695462 /nfs/dbraw/zinc/69/54/62/359695462.db2.gz PUYMPULZUKBSCM-UHLUBPPHSA-N 0 0 220.363 0.334 10 0 BCAERN CC[N@H+]1C[C@H](NCc2csnn2)[C@@H](C)C1 ZINC000309059668 491143569 /nfs/dbraw/zinc/14/35/69/491143569.db2.gz VUIHXPGBFIRXKS-WPRPVWTQSA-N 0 0 226.349 0.968 10 0 BCAERN O[C@@H]1CN(c2csc(Cl)n2)C[C@@H]1O ZINC000306362881 359696898 /nfs/dbraw/zinc/69/68/98/359696898.db2.gz VIJQLFMNNKQLTD-SYDPRGILSA-N 0 0 220.681 0.338 10 0 BCAERN NS(=O)(=O)Oc1cncc(Cl)c1 ZINC000306363939 359698985 /nfs/dbraw/zinc/69/89/85/359698985.db2.gz ZXFJEACAURUIAO-UHFFFAOYSA-N 0 0 208.626 0.317 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CS(=O)(=O)CCCN1 ZINC000306390842 359754797 /nfs/dbraw/zinc/75/47/97/359754797.db2.gz XPPDEKXQQBUVKD-HRDYMLBCSA-N 0 0 203.307 0.419 10 0 BCAERN Nc1cnc(Br)c(CO)c1 ZINC000306381651 359732277 /nfs/dbraw/zinc/73/22/77/359732277.db2.gz LYPOVDFPFWNDDG-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CC1(C)CC[C@@H](CN2C[C@H](O)CO2)O1 ZINC000306401733 359784593 /nfs/dbraw/zinc/78/45/93/359784593.db2.gz QAMACNHVZBGEJF-IUCAKERBSA-N 0 0 201.266 0.552 10 0 BCAERN COc1c(F)ccc(S(N)(=O)=O)c1OC ZINC000396122875 359806971 /nfs/dbraw/zinc/80/69/71/359806971.db2.gz UZJNKEAKGHIERD-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN NS(=O)(=O)Cc1nc(Cl)cc(Cl)n1 ZINC000306413957 359816510 /nfs/dbraw/zinc/81/65/10/359816510.db2.gz URXKMLDJPJSMGC-UHFFFAOYSA-N 0 0 242.087 0.572 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000612498261 359867657 /nfs/dbraw/zinc/86/76/57/359867657.db2.gz MVOOYJKOTCNMRO-AXFHLTTASA-N 0 0 245.319 0.315 10 0 BCAERN CN([C@H]1CCSC1)S(=O)(=O)C(F)F ZINC000306427253 359878538 /nfs/dbraw/zinc/87/85/38/359878538.db2.gz KWWJQKRHVLNOPM-YFKPBYRVSA-N 0 0 231.289 0.976 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(N)cn1 ZINC000578533587 366593429 /nfs/dbraw/zinc/59/34/29/366593429.db2.gz WBNZCKFMIPWTAT-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN Clc1nccc(NC2COCCOC2)n1 ZINC000306433616 359940129 /nfs/dbraw/zinc/94/01/29/359940129.db2.gz XIDIWFOYBBHSAD-UHFFFAOYSA-N 0 0 229.667 0.957 10 0 BCAERN CNS(=O)(=O)Oc1ccccc1C ZINC000306441385 360008139 /nfs/dbraw/zinc/00/81/39/360008139.db2.gz OSSRWGBPKXSULJ-UHFFFAOYSA-N 0 0 201.247 0.838 10 0 BCAERN C[C@]1(O)CCC[C@@H]1[C@]1(C(=O)[O-])CC[NH2+]C1 ZINC000306449547 360016794 /nfs/dbraw/zinc/01/67/94/360016794.db2.gz APSWSGLFDWKCOH-LSJOCFKGSA-N 0 0 213.277 0.602 10 0 BCAERN CC(=O)C[C@H](C)N1CCC[S@](=O)CC1 ZINC000306464181 360076418 /nfs/dbraw/zinc/07/64/18/360076418.db2.gz CELZSSDWOFYLJK-XPTSAGLGSA-N 0 0 217.334 0.808 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000306465554 360078917 /nfs/dbraw/zinc/07/89/17/360078917.db2.gz FERRGMVONIFGMR-LURQLKTLSA-N 0 0 203.307 0.418 10 0 BCAERN NCC(F)(F)C(=O)Nc1cccnn1 ZINC000306466127 360079443 /nfs/dbraw/zinc/07/94/43/360079443.db2.gz KJZNGXSQKVTWQR-UHFFFAOYSA-N 0 0 202.164 0.009 10 0 BCAERN CCn1ncnc1C(=O)c1cncnc1 ZINC000306468050 360080742 /nfs/dbraw/zinc/08/07/42/360080742.db2.gz NCMLTZGKLZOMBC-UHFFFAOYSA-N 0 0 203.205 0.319 10 0 BCAERN O=C1CCCC[C@H]1N1CCC[S@](=O)CC1 ZINC000306481324 360139543 /nfs/dbraw/zinc/13/95/43/360139543.db2.gz JXXGQBQKPSGEGK-BMIGLBTASA-N 0 0 229.345 0.953 10 0 BCAERN CC[C@@H](N)C(=O)N=S1(=O)CCCC1 ZINC000306474169 360111565 /nfs/dbraw/zinc/11/15/65/360111565.db2.gz FTEVZEDXGYROMH-SSDOTTSWSA-N 0 0 204.295 0.512 10 0 BCAERN Cc1cc(C)cc(CN2CCOC[C@@H]2C(N)=O)c1 ZINC000092229161 360157125 /nfs/dbraw/zinc/15/71/25/360157125.db2.gz FDFINJQFMFFILW-CYBMUJFWSA-N 0 0 248.326 0.990 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCC[S@](=O)CC1 ZINC000306488375 360167046 /nfs/dbraw/zinc/16/70/46/360167046.db2.gz RBLSAMGZIMJKAS-PSLIRLAXSA-N 0 0 233.333 0.550 10 0 BCAERN Cc1csc(N[C@H]2COC[C@H]2O)n1 ZINC000306489191 360176832 /nfs/dbraw/zinc/17/68/32/360176832.db2.gz LDMNHZVGYTZOTP-NKWVEPMBSA-N 0 0 200.263 0.623 10 0 BCAERN C[C@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)C[NH2+]1 ZINC000306497278 360226158 /nfs/dbraw/zinc/22/61/58/360226158.db2.gz RONUOMPBHNCKOS-NTSWFWBYSA-N 0 0 210.199 0.805 10 0 BCAERN COC(=O)N1CC[S@](=O)CC[C@H]1C ZINC000306498113 360234349 /nfs/dbraw/zinc/23/43/49/360234349.db2.gz SWVPIUMGTBTIRX-FUXBKTLASA-N 0 0 205.279 0.596 10 0 BCAERN C[C@H](O)CN(C)c1ncc(F)c(N)n1 ZINC000306499409 360239252 /nfs/dbraw/zinc/23/92/52/360239252.db2.gz JMFSSQGPGKNNKL-YFKPBYRVSA-N 0 0 200.217 0.015 10 0 BCAERN O=C1N[C@H](c2ccccc2F)N2CCOC[C@H]12 ZINC000093883307 360286238 /nfs/dbraw/zinc/28/62/38/360286238.db2.gz KJCBWGFYKWOYCN-MNOVXSKESA-N 0 0 236.246 0.655 10 0 BCAERN O=C1N[C@@H](c2ccccc2F)N2CCOC[C@H]12 ZINC000093883306 360286383 /nfs/dbraw/zinc/28/63/83/360286383.db2.gz KJCBWGFYKWOYCN-GHMZBOCLSA-N 0 0 236.246 0.655 10 0 BCAERN NC(=O)c1ccc(NCCn2cccn2)c(N)c1 ZINC000042319599 181300462 /nfs/dbraw/zinc/30/04/62/181300462.db2.gz OBVNAMUVNGTWQS-UHFFFAOYSA-N 0 0 245.286 0.676 10 0 BCAERN CN1CC[C@H]([N@H+](C)[C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000306517479 360344658 /nfs/dbraw/zinc/34/46/58/360344658.db2.gz FXWHYLYCMLFOEG-AEJSXWLSSA-N 0 0 212.293 0.486 10 0 BCAERN Cc1cnc(NS(C)(=O)=O)c(N)c1 ZINC000306518526 360345223 /nfs/dbraw/zinc/34/52/23/360345223.db2.gz BGOKKYPJGOSDQU-UHFFFAOYSA-N 0 0 201.251 0.344 10 0 BCAERN Cc1cc(F)c(C=O)cc1S(N)(=O)=O ZINC000306535900 360400348 /nfs/dbraw/zinc/40/03/48/360400348.db2.gz KAWVPEMVRVMOHW-UHFFFAOYSA-N 0 0 217.221 0.594 10 0 BCAERN Cc1c[nH]c([C@H](O)CS(C)(=O)=O)c1C ZINC000306529153 360378156 /nfs/dbraw/zinc/37/81/56/360378156.db2.gz CBWMGGZYLGWHKY-MRVPVSSYSA-N 0 0 217.290 0.710 10 0 BCAERN C[C@@H]1CCN(C(=O)CC(N)=S)[C@H]1C ZINC000306531807 360390782 /nfs/dbraw/zinc/39/07/82/360390782.db2.gz ATLKBHWUYYKTGP-RQJHMYQMSA-N 0 0 200.307 0.920 10 0 BCAERN Cc1c([O-])n(CCCF)c(=O)[nH]c1=O ZINC000306532917 360392234 /nfs/dbraw/zinc/39/22/34/360392234.db2.gz GZAUDXCTKXZBLA-YFKPBYRVSA-N 0 0 202.185 0.061 10 0 BCAERN Cc1nn(C)c(C(=O)NCCF)c1N ZINC000306533385 360394781 /nfs/dbraw/zinc/39/47/81/360394781.db2.gz HRFPNKLFRYOVNW-UHFFFAOYSA-N 0 0 200.217 0.010 10 0 BCAERN CC(C)S(=O)(=O)N1CCO[C@@H](C)[C@H]1C ZINC000306534514 360396809 /nfs/dbraw/zinc/39/68/09/360396809.db2.gz FAGKEFMFSPFLCK-BDAKNGLRSA-N 0 0 221.322 0.834 10 0 BCAERN O[C@H]1CON(Cc2csc(Cl)n2)C1 ZINC000306535127 360397684 /nfs/dbraw/zinc/39/76/84/360397684.db2.gz PBQSJZBIZLABMO-ZCFIWIBFSA-N 0 0 220.681 0.905 10 0 BCAERN CN(O)S(=O)(=O)c1cnccc1Cl ZINC000306561750 360438849 /nfs/dbraw/zinc/43/88/49/360438849.db2.gz BXLZQNYWJKUMRU-UHFFFAOYSA-N 0 0 222.653 0.745 10 0 BCAERN C[C@@H](N/C=C/C(=O)[O-])C1CC[NH+](C)CC1 ZINC000306562313 360440941 /nfs/dbraw/zinc/44/09/41/360440941.db2.gz CIMLNKFLARSKEL-BSPAPZMXSA-N 0 0 212.293 0.905 10 0 BCAERN O=[S@@](c1ccccc1)N1C[C@H](O)CO1 ZINC000306564677 360442748 /nfs/dbraw/zinc/44/27/48/360442748.db2.gz XCXDWZYDWRLXAW-RTHLEPHNSA-N 0 0 213.258 0.317 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCC[C@H](O)C1)n1cncn1 ZINC000614142480 363732254 /nfs/dbraw/zinc/73/22/54/363732254.db2.gz HPOSNMPRHQGJEC-BBBLOLIVSA-N 0 0 238.291 0.259 10 0 BCAERN O=C(C[C@@H]1CCCO1)N[C@@H]1CCC[C@H](O)C1 ZINC000614142849 363732367 /nfs/dbraw/zinc/73/23/67/363732367.db2.gz IHNYSRNKDFXWBL-VWYCJHECSA-N 0 0 227.304 0.975 10 0 BCAERN O=C(CN1CCCC1=O)N[C@H]1CCC[C@@H](O)C1 ZINC000614139956 363732624 /nfs/dbraw/zinc/73/26/24/363732624.db2.gz CSAIPSNXWQJQEU-VHSXEESVSA-N 0 0 240.303 0.029 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cnccn1 ZINC000614141205 363732786 /nfs/dbraw/zinc/73/27/86/363732786.db2.gz LRLMBSTYOKHFKO-RKDXNWHRSA-N 0 0 221.260 0.510 10 0 BCAERN C[C@@H]1OCC[N@H+]([C@@H](C(=O)[O-])C2CC2)[C@H]1C ZINC000306537334 360403240 /nfs/dbraw/zinc/40/32/40/360403240.db2.gz IGMHOWNIQSCOGB-OYNCUSHFSA-N 0 0 213.277 0.959 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccn[nH]1 ZINC000614143941 363733264 /nfs/dbraw/zinc/73/32/64/363733264.db2.gz LDLKSOQOALUPQJ-HTQZYQBOSA-N 0 0 209.249 0.443 10 0 BCAERN CNC(=O)CCn1cc(Cl)c(N)n1 ZINC000069759718 360408244 /nfs/dbraw/zinc/40/82/44/360408244.db2.gz FRSIZFWOWXGEDM-UHFFFAOYSA-N 0 0 202.645 0.255 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000614146794 363734466 /nfs/dbraw/zinc/73/44/66/363734466.db2.gz XGEHXNYGROSYOE-XWLWVQCSSA-N 0 0 227.304 0.831 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)C1CCOCC1 ZINC000614147306 363734690 /nfs/dbraw/zinc/73/46/90/363734690.db2.gz WYXIBNQSCWQLTR-GHMZBOCLSA-N 0 0 227.304 0.833 10 0 BCAERN CCNC(=O)c1ncncc1Br ZINC000306542515 360412513 /nfs/dbraw/zinc/41/25/13/360412513.db2.gz ZEXHBTQKQAEJGW-UHFFFAOYSA-N 0 0 230.065 0.989 10 0 BCAERN C[C@@H]1SCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000306545547 360414286 /nfs/dbraw/zinc/41/42/86/360414286.db2.gz CNQGMLZRQBHTAX-CRCLSJGQSA-N 0 0 217.319 0.927 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cnc(N)cc1C(N)=O ZINC000300725650 360415796 /nfs/dbraw/zinc/41/57/96/360415796.db2.gz BPXZCCIVYUXVIQ-FSPLSTOPSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@@H]1[C@](O)(C(F)F)CCS1(=O)=O ZINC000306556945 360428892 /nfs/dbraw/zinc/42/88/92/360428892.db2.gz IVCXSNDAMZDWQE-XINAWCOVSA-N 0 0 200.206 0.190 10 0 BCAERN Cn1ccc(C[C@@H]2COC(C)(C)C2=O)n1 ZINC000306560534 360435165 /nfs/dbraw/zinc/43/51/65/360435165.db2.gz RRYLUBVWUMKYJF-MRVPVSSYSA-N 0 0 208.261 0.957 10 0 BCAERN Cc1ccnc(C)c1NS(N)(=O)=O ZINC000306584933 360484892 /nfs/dbraw/zinc/48/48/92/360484892.db2.gz QLDPEMTZCKKQHI-UHFFFAOYSA-N 0 0 201.251 0.314 10 0 BCAERN Cc1nnc(C(=O)c2cnccn2)n1C ZINC000306589778 360495262 /nfs/dbraw/zinc/49/52/62/360495262.db2.gz XHEBCRBKTNPJEA-UHFFFAOYSA-N 0 0 203.205 0.145 10 0 BCAERN O=C(C[C@@H]1CCOC1)[C@H]1COCCO1 ZINC000306575607 360464922 /nfs/dbraw/zinc/46/49/22/360464922.db2.gz JQKOIFBVMRBDIP-WCBMZHEXSA-N 0 0 200.234 0.398 10 0 BCAERN O[C@H]1CON(c2ccncc2Br)C1 ZINC000306578461 360467312 /nfs/dbraw/zinc/46/73/12/360467312.db2.gz WASIARFWVBYVML-ZCFIWIBFSA-N 0 0 245.076 0.957 10 0 BCAERN CNC(=O)CSc1nc(C)ccc1N ZINC000300796688 360503954 /nfs/dbraw/zinc/50/39/54/360503954.db2.gz IJVBSPLRTJCERF-UHFFFAOYSA-N 0 0 211.290 0.810 10 0 BCAERN C[S@@](=O)CCn1cc(Cl)c(N)n1 ZINC000306590890 360510234 /nfs/dbraw/zinc/51/02/34/360510234.db2.gz YHVRECOXEXFMFI-GFCCVEGCSA-N 0 0 207.686 0.497 10 0 BCAERN Cc1ncc(C(=O)c2cnn(C)n2)s1 ZINC000306593096 360514364 /nfs/dbraw/zinc/51/43/64/360514364.db2.gz IUHDDDKGPRDXOW-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN C[C@H]1CSC[C@@H]1Nc1nnc(CN)o1 ZINC000306595782 360517281 /nfs/dbraw/zinc/51/72/81/360517281.db2.gz YFQYYYZZCJOFTQ-WDSKDSINSA-N 0 0 214.294 0.692 10 0 BCAERN CN(C)C(=O)Nn1cc(Br)cn1 ZINC000306598582 360518160 /nfs/dbraw/zinc/51/81/60/360518160.db2.gz GIDLSKGZVUNOSP-UHFFFAOYSA-N 0 0 233.069 0.871 10 0 BCAERN NC(=O)c1ccc2c(c1)S(=O)(=O)C=C2 ZINC000058547836 181302495 /nfs/dbraw/zinc/30/24/95/181302495.db2.gz TVOIRWXYIRYKGJ-UHFFFAOYSA-N 0 0 209.226 0.544 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H]2COC[C@@H]21 ZINC000238179640 360680315 /nfs/dbraw/zinc/68/03/15/360680315.db2.gz PFUPMNIOAZUCHN-HRDYMLBCSA-N 0 0 229.276 0.613 10 0 BCAERN NC(=O)c1cccnc1N[C@H]1CCCC[C@H]1O ZINC000052007199 181307284 /nfs/dbraw/zinc/30/72/84/181307284.db2.gz UCWNGYZZPFRNSZ-VHSXEESVSA-N 0 0 235.287 0.896 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@H]1COCCC1=O ZINC000628886913 360727375 /nfs/dbraw/zinc/72/73/75/360727375.db2.gz NAOCCTFSOVMMTQ-BBBLOLIVSA-N 0 0 225.288 0.897 10 0 BCAERN NC(=O)c1cccnc1NC1CCOCC1 ZINC000036319957 181307506 /nfs/dbraw/zinc/30/75/06/181307506.db2.gz SWARRYJSGHLATQ-UHFFFAOYSA-N 0 0 221.260 0.771 10 0 BCAERN NC(=O)c1cccnc1NCCn1cccn1 ZINC000042541812 181307398 /nfs/dbraw/zinc/30/73/98/181307398.db2.gz SWYTYMAVRCPYJS-UHFFFAOYSA-N 0 0 231.259 0.489 10 0 BCAERN NC(=O)c1cccnc1NC[C@@H]1CCCO1 ZINC000020549221 181307401 /nfs/dbraw/zinc/30/74/01/181307401.db2.gz CKESWKYBTDXHAC-QMMMGPOBSA-N 0 0 221.260 0.771 10 0 BCAERN Nc1nc(N)nc(CN2C[C@@H]3CCC[C@H]32)n1 ZINC000309545372 491150933 /nfs/dbraw/zinc/15/09/33/491150933.db2.gz HVPDSDSZNLNCCL-NKWVEPMBSA-N 0 0 220.280 0.020 10 0 BCAERN NC(=O)c1cncc(-c2ncccn2)c1 ZINC000091366318 181308305 /nfs/dbraw/zinc/30/83/05/181308305.db2.gz BMRAQLUFSDJMNV-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1sccc1Cl ZINC000306611705 360852591 /nfs/dbraw/zinc/85/25/91/360852591.db2.gz HAOHUFJFWZQWKK-WHFBIAKZSA-N 0 0 221.665 0.847 10 0 BCAERN Cc1cnn(C)c1Cn1cncc1C=O ZINC000306611825 360852720 /nfs/dbraw/zinc/85/27/20/360852720.db2.gz HFYTVOIXAFJFSH-UHFFFAOYSA-N 0 0 204.233 0.786 10 0 BCAERN Cc1n[nH]cc1[C@@H](C)[NH2+][C@H]1CCCNC1=O ZINC000309575372 491152020 /nfs/dbraw/zinc/15/20/20/491152020.db2.gz OTPPIWXQPDTDBL-XCBNKYQSSA-N 0 0 222.292 0.647 10 0 BCAERN NC(=S)CCCn1nc2ccccn2c1=O ZINC000019505106 181315272 /nfs/dbraw/zinc/31/52/72/181315272.db2.gz NLKDQFJTDXTPDJ-UHFFFAOYSA-N 0 0 236.300 0.562 10 0 BCAERN NC(=S)CCCn1nnc2ccccc2c1=O ZINC000036201851 181315651 /nfs/dbraw/zinc/31/56/51/181315651.db2.gz HGZZNUNAIQNKDI-UHFFFAOYSA-N 0 0 248.311 0.858 10 0 BCAERN NC(=O)c1nnc2n1-c1ccccc1OC2 ZINC000095864052 181314325 /nfs/dbraw/zinc/31/43/25/181314325.db2.gz ZKXLEOCHYVQMEJ-UHFFFAOYSA-N 0 0 216.200 0.259 10 0 BCAERN CC1CC(C(=O)N[C@H]2CCOC[C@@H]2O)C1 ZINC000629235611 360963547 /nfs/dbraw/zinc/96/35/47/360963547.db2.gz PPXSAIQDZXFKNQ-QLEHZGMVSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCCS1 ZINC000629234725 360964320 /nfs/dbraw/zinc/96/43/20/360964320.db2.gz HBPUJDHZQKJMJA-VGMNWLOBSA-N 0 0 231.317 0.148 10 0 BCAERN COC1(CC(=O)N[C@@H]2CCOC[C@@H]2O)CCC1 ZINC000629234247 360964697 /nfs/dbraw/zinc/96/46/97/360964697.db2.gz BRRHUJMNVDVOJT-ZJUUUORDSA-N 0 0 243.303 0.212 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629239872 360964813 /nfs/dbraw/zinc/96/48/13/360964813.db2.gz VTUWTQPBNJTUER-YTWAJWBKSA-N 0 0 227.304 0.689 10 0 BCAERN COC(C)(C)CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629238324 360966119 /nfs/dbraw/zinc/96/61/19/360966119.db2.gz FDXXYSBWRLMEBL-BDAKNGLRSA-N 0 0 231.292 0.068 10 0 BCAERN Cc1cccnc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629237948 360966335 /nfs/dbraw/zinc/96/63/35/360966335.db2.gz XDDGRGPKCJEWBD-UWVGGRQHSA-N 0 0 236.271 0.270 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629244198 360967571 /nfs/dbraw/zinc/96/75/71/360967571.db2.gz IGCSXMXWTBUDNE-WISYIIOYSA-N 0 0 241.331 0.935 10 0 BCAERN Cc1csc(C(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000629245712 360970022 /nfs/dbraw/zinc/97/00/22/360970022.db2.gz NGDQWNMMLOCAMV-IUCAKERBSA-N 0 0 241.312 0.936 10 0 BCAERN COCC1(CC(=O)N[C@H]2CCOC[C@H]2O)CC1 ZINC000629247181 360971074 /nfs/dbraw/zinc/97/10/74/360971074.db2.gz TXJBOYSPQNFGGF-VHSXEESVSA-N 0 0 243.303 0.069 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000629248101 360971950 /nfs/dbraw/zinc/97/19/50/360971950.db2.gz XXMCEJYQCUFKNG-MJDLHHQISA-N 0 0 239.315 0.689 10 0 BCAERN CO[C@]1(C(=O)N(C)C[C@H]2C[C@@H](O)C2)CCOC1 ZINC000629255703 360974494 /nfs/dbraw/zinc/97/44/94/360974494.db2.gz VCEDXMZYTOABGT-JFGNBEQYSA-N 0 0 243.303 0.021 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CCCC1 ZINC000629218915 360954587 /nfs/dbraw/zinc/95/45/87/360954587.db2.gz WSDVLKGPSRFFSG-ZJUUUORDSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccco1 ZINC000629217198 360954738 /nfs/dbraw/zinc/95/47/38/360954738.db2.gz ZCKKFCLVYPTAOW-SFYZADRCSA-N 0 0 211.217 0.159 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N[C@@H]1CCOC[C@H]1O ZINC000629222872 360956444 /nfs/dbraw/zinc/95/64/44/360956444.db2.gz CBVQPPMEBIGGKP-GMTAPVOTSA-N 0 0 225.288 0.609 10 0 BCAERN O=C(Cc1ccsc1)N[C@H]1CCOC[C@@H]1O ZINC000629218658 360956591 /nfs/dbraw/zinc/95/65/91/360956591.db2.gz RSCVICPMQBFPPE-UWVGGRQHSA-N 0 0 241.312 0.557 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2O)s1 ZINC000629218889 360956678 /nfs/dbraw/zinc/95/66/78/360956678.db2.gz WCYNCSDJNZJECC-BDAKNGLRSA-N 0 0 241.312 0.936 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)n1C ZINC000629224491 360957164 /nfs/dbraw/zinc/95/71/64/360957164.db2.gz BEAXYGJXLCGJOZ-ONGXEEELSA-N 0 0 238.287 0.213 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCOC[C@@H]2O)n1 ZINC000629224853 360957510 /nfs/dbraw/zinc/95/75/10/360957510.db2.gz MTWPATKTMVXCIT-KOLCDFICSA-N 0 0 236.271 0.270 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccsc1 ZINC000629228103 360958975 /nfs/dbraw/zinc/95/89/75/360958975.db2.gz YTYJFMMYJRJCJZ-BDAKNGLRSA-N 0 0 227.285 0.628 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccsc1 ZINC000629228105 360958999 /nfs/dbraw/zinc/95/89/99/360958999.db2.gz YTYJFMMYJRJCJZ-DTWKUNHWSA-N 0 0 227.285 0.628 10 0 BCAERN Cc1ccc(CC(=O)N[C@H]2CCOC[C@@H]2O)cc1 ZINC000629227933 360959076 /nfs/dbraw/zinc/95/90/76/360959076.db2.gz WUJRIFSDZGMCLB-STQMWFEESA-N 0 0 249.310 0.804 10 0 BCAERN Cc1ncccc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629232448 360962305 /nfs/dbraw/zinc/96/23/05/360962305.db2.gz JYOLKEMVTYORGH-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN O=C(CC1CCC1)N[C@@H]1CCOC[C@@H]1O ZINC000629235472 360962820 /nfs/dbraw/zinc/96/28/20/360962820.db2.gz JJYLUIQCHKQAQI-ZJUUUORDSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1cncc(C(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000629234995 360963025 /nfs/dbraw/zinc/96/30/25/360963025.db2.gz IFXJDXUXCWXHEX-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN CC1(C)C(C(=O)N[C@H]2CCOC[C@H]2O)C1(C)C ZINC000629235450 360963115 /nfs/dbraw/zinc/96/31/15/360963115.db2.gz OPLUTUYUAOBFOR-DTWKUNHWSA-N 0 0 241.331 0.935 10 0 BCAERN COc1cc(C)cc(S(N)(=O)=O)c1 ZINC000238375801 360980341 /nfs/dbraw/zinc/98/03/41/360980341.db2.gz JDQVRXQAVISYGB-UHFFFAOYSA-N 0 0 201.247 0.651 10 0 BCAERN NC(=S)c1ccccc1N1C(=O)CCC1=O ZINC000019481096 181321456 /nfs/dbraw/zinc/32/14/56/181321456.db2.gz QAGJEBFBUIUPCL-UHFFFAOYSA-N 0 0 234.280 0.974 10 0 BCAERN NC(=S)c1cncc(N2CCCC2)n1 ZINC000001101920 181321798 /nfs/dbraw/zinc/32/17/98/181321798.db2.gz YNTRPUJFQBYARH-UHFFFAOYSA-N 0 0 208.290 0.711 10 0 BCAERN NC(=S)c1cccn(C[C@@H]2CCCO2)c1=O ZINC000082664375 181321990 /nfs/dbraw/zinc/32/19/90/181321990.db2.gz IQABEKXVOJMSKB-QMMMGPOBSA-N 0 0 238.312 0.662 10 0 BCAERN CCN1c2ccccc2[C@@](O)(C[NH3+])C1=O ZINC000006891480 361092316 /nfs/dbraw/zinc/09/23/16/361092316.db2.gz QUVQLBCVGUVFAZ-NSHDSACASA-N 0 0 206.245 0.199 10 0 BCAERN Ic1cnn2c1CNCC2 ZINC000238587418 361158737 /nfs/dbraw/zinc/15/87/37/361158737.db2.gz KNPUXQUICGBXMD-UHFFFAOYSA-N 0 0 249.055 0.591 10 0 BCAERN CC(C)(C)[C@H](C(=O)[O-])[NH+]1CCOCC1 ZINC000041051925 361206434 /nfs/dbraw/zinc/20/64/34/361206434.db2.gz BRVQQAZCSBGGLA-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN COC(=O)Cc1nc2c(s1)CN(C)CC2 ZINC000041062449 361243252 /nfs/dbraw/zinc/24/32/52/361243252.db2.gz FMEQTWXVDUAGFX-UHFFFAOYSA-N 0 0 226.301 0.847 10 0 BCAERN O=S1(=O)CCN1Cc1nnsc1Cl ZINC000306627315 361297706 /nfs/dbraw/zinc/29/77/06/361297706.db2.gz IRSVZJNBZAWPEW-UHFFFAOYSA-N 0 0 239.709 0.337 10 0 BCAERN C[C@H]1CCSCCN1c1n[nH]c(N)n1 ZINC000306625576 361285115 /nfs/dbraw/zinc/28/51/15/361285115.db2.gz GYYYBPXEXMUPHP-LURJTMIESA-N 0 0 213.310 0.719 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)[C@H](O)C1 ZINC000306626945 361290921 /nfs/dbraw/zinc/29/09/21/361290921.db2.gz IGNYSUYTGNUCIZ-DJLDLDEBSA-N 0 0 201.266 0.408 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@H](O)C1 ZINC000306626947 361290986 /nfs/dbraw/zinc/29/09/86/361290986.db2.gz IGNYSUYTGNUCIZ-IWSPIJDZSA-N 0 0 201.266 0.408 10 0 BCAERN COc1ccnc(NC[C@H](C)[S@](C)=O)n1 ZINC000159871813 361292332 /nfs/dbraw/zinc/29/23/32/361292332.db2.gz JHUJCSDFPRXSCS-NZFNHWASSA-N 0 0 229.305 0.664 10 0 BCAERN [NH3+]C1(C(=O)N[C@@H](C(=O)[O-])C2CC2)CCCC1 ZINC000054523884 181328254 /nfs/dbraw/zinc/32/82/54/181328254.db2.gz UUJSXZOEYYACJY-MRVPVSSYSA-N 0 0 226.276 0.237 10 0 BCAERN O=C([C@@H]1CCCS1)[C@@H]1COCCO1 ZINC000069985007 361319154 /nfs/dbraw/zinc/31/91/54/361319154.db2.gz PBRXWBKOEIKJOA-YUMQZZPRSA-N 0 0 202.275 0.867 10 0 BCAERN NN1C(=S)N=NC1[C@@H]1CCCS1 ZINC000069985363 361320191 /nfs/dbraw/zinc/32/01/91/361320191.db2.gz QNRCYASHUFSNBY-BYPYZUCNSA-N 0 0 202.308 0.849 10 0 BCAERN O=S(=O)(CC1CCC1)NCc1cn[nH]c1 ZINC000379713067 361347803 /nfs/dbraw/zinc/34/78/03/361347803.db2.gz FQDDWCWARQLPBK-UHFFFAOYSA-N 0 0 229.305 0.629 10 0 BCAERN NC1(C(F)(F)F)CCC([NH3+])(C(=O)[O-])CC1 ZINC000068576964 181329414 /nfs/dbraw/zinc/32/94/14/181329414.db2.gz GFMYTBSMJWMRCD-UHFFFAOYSA-N 0 0 226.198 0.602 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)CCC2 ZINC000070063446 361394940 /nfs/dbraw/zinc/39/49/40/361394940.db2.gz UFSWTGODQZCVRZ-UHFFFAOYSA-N 0 0 211.286 0.964 10 0 BCAERN C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@H]1C ZINC000306635593 361380196 /nfs/dbraw/zinc/38/01/96/361380196.db2.gz LIHOJQJVEMADGO-CSMHCCOUSA-N 0 0 206.311 0.427 10 0 BCAERN Nc1cnccc1[S@@](=O)[C@@H]1CCOC1 ZINC000070072847 361402261 /nfs/dbraw/zinc/40/22/61/361402261.db2.gz IJUVCLQKYYYQHZ-NXSYQRQQSA-N 0 0 212.274 0.560 10 0 BCAERN CCN1CCO[C@H](CNCc2cocn2)C1 ZINC000309917022 491158160 /nfs/dbraw/zinc/15/81/60/491158160.db2.gz QAYWOAINXQEEEW-LLVKDONJSA-N 0 0 225.292 0.485 10 0 BCAERN CCCS(=O)(=O)Nc1cnn(C)c1 ZINC000070226627 361485259 /nfs/dbraw/zinc/48/52/59/361485259.db2.gz VLHUHDIGWIQVPZ-UHFFFAOYSA-N 0 0 203.267 0.572 10 0 BCAERN N#Cc1ccc(OC(F)(F)F)c(C(N)=O)n1 ZINC000381584899 361489785 /nfs/dbraw/zinc/48/97/85/361489785.db2.gz BOXMDCAUEHYXBD-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN Cc1cc(O)cc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000629631815 361521472 /nfs/dbraw/zinc/52/14/72/361521472.db2.gz JBSJLNWDCSBXTQ-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN CCC(O)(CC)CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000629638336 361526748 /nfs/dbraw/zinc/52/67/48/361526748.db2.gz IJOPELNSAWZJPR-SECBINFHSA-N 0 0 242.319 0.132 10 0 BCAERN NC1=C(NNc2ccccc2)C(=O)N=N1 ZINC000018033859 181338163 /nfs/dbraw/zinc/33/81/63/181338163.db2.gz VPVPYJCRBGQLRB-UHFFFAOYSA-N 0 0 203.205 0.723 10 0 BCAERN NC1=NS(=O)(=O)N=C1c1ccccc1 ZINC000034089601 181339238 /nfs/dbraw/zinc/33/92/38/181339238.db2.gz ANPUZWCXXHUSIS-UHFFFAOYSA-N 0 0 209.230 0.091 10 0 BCAERN CNc1nc(-c2nc(N)n(C)n2)cs1 ZINC000306640236 361589645 /nfs/dbraw/zinc/58/96/45/361589645.db2.gz PEJUDRDHLLBUCZ-UHFFFAOYSA-N 0 0 210.266 0.563 10 0 BCAERN [NH3+]C1CCC(NC(=O)[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000051694398 181341072 /nfs/dbraw/zinc/34/10/72/181341072.db2.gz FMLNDYIYUSAHFI-PEBLOWIWSA-N 0 0 226.276 0.093 10 0 BCAERN CCC[C@@H]1NCCS(=O)(=O)[C@H]1CC ZINC000070627616 361680450 /nfs/dbraw/zinc/68/04/50/361680450.db2.gz IUBJLNISJJZQPY-IUCAKERBSA-N 0 0 205.323 0.952 10 0 BCAERN COC(=O)N1CCCC[C@@H]1C(N)=S ZINC000070662939 361702710 /nfs/dbraw/zinc/70/27/10/361702710.db2.gz LSJAIDCKQXMWSN-ZCFIWIBFSA-N 0 0 202.279 0.893 10 0 BCAERN Nc1cc(C(=O)Nc2nncs2)[nH]n1 ZINC000070646859 361694545 /nfs/dbraw/zinc/69/45/45/361694545.db2.gz SIUZMZKSVGCHCN-UHFFFAOYSA-N 0 0 210.222 0.096 10 0 BCAERN Nc1cc(C(=O)N2CCSCC2)[nH]n1 ZINC000070646864 361694690 /nfs/dbraw/zinc/69/46/90/361694690.db2.gz BTLLIVOEORHBGO-UHFFFAOYSA-N 0 0 212.278 0.181 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@H]1C(N)=S ZINC000070661865 361700647 /nfs/dbraw/zinc/70/06/47/361700647.db2.gz FWDDDQFBERGIKD-ZETCQYMHSA-N 0 0 236.362 0.475 10 0 BCAERN NC(=S)[C@H]1CCC[N@@H+]1[C@@H]1CCOC1=O ZINC000070662022 361700752 /nfs/dbraw/zinc/70/07/52/361700752.db2.gz LREDXNHMKASDCD-RNFRBKRXSA-N 0 0 214.290 0.052 10 0 BCAERN CC(C)(O)CN1CCN(c2ncns2)CC1 ZINC000083671676 491162475 /nfs/dbraw/zinc/16/24/75/491162475.db2.gz BJGKZGFTIOFRFH-UHFFFAOYSA-N 0 0 242.348 0.431 10 0 BCAERN [NH3+]CC(=O)N1CCc2sccc2[C@H]1C(=O)[O-] ZINC000044592580 181350589 /nfs/dbraw/zinc/35/05/89/181350589.db2.gz MDMXOLQHMKZKKZ-VIFPVBQESA-N 0 0 240.284 0.217 10 0 BCAERN C=C/C=C/CCn1cc(N)c(=O)[nH]c1=O ZINC000713756853 541302410 /nfs/dbraw/zinc/30/24/10/541302410.db2.gz CMXRYIGGZUQUSD-ONEGZZNKSA-N 0 0 207.233 0.663 10 0 BCAERN COCC(=O)C1=C(O)CCC2(C1)OCCO2 ZINC000713942767 541302552 /nfs/dbraw/zinc/30/25/52/541302552.db2.gz QJEVHGJWRSBTNQ-QMMMGPOBSA-N 0 0 228.244 0.314 10 0 BCAERN COCC(=O)C1=C(O)CCC2(C1)OCCO2 ZINC000713942762 541302763 /nfs/dbraw/zinc/30/27/63/541302763.db2.gz QJEVHGJWRSBTNQ-MRVPVSSYSA-N 0 0 228.244 0.314 10 0 BCAERN CCCc1nccn1C[C@@H](N)C(=O)OC ZINC000069964562 541307889 /nfs/dbraw/zinc/30/78/89/541307889.db2.gz XCRMJDFGRHQMID-MRVPVSSYSA-N 0 0 211.265 0.336 10 0 BCAERN CNc1nc2n(n1)[C@H](C(OC)OC)CCN2 ZINC000234506631 541310552 /nfs/dbraw/zinc/31/05/52/541310552.db2.gz DRXSWFFDOLGWCT-LURJTMIESA-N 0 0 227.268 0.295 10 0 BCAERN NS(=O)(=O)[C@H]1CCO[C@H](C(F)(F)F)C1 ZINC000306365959 541313002 /nfs/dbraw/zinc/31/30/02/541313002.db2.gz JLQLEHXENFYBPL-WHFBIAKZSA-N 0 0 233.211 0.385 10 0 BCAERN Cc1cnccc1CCS(N)(=O)=O ZINC000307258684 541315421 /nfs/dbraw/zinc/31/54/21/541315421.db2.gz CMAVGMPOULSYFY-UHFFFAOYSA-N 0 0 200.263 0.221 10 0 BCAERN CCCC[C@H](C)[C@](O)(C[NH3+])CC(=O)[O-] ZINC000725260004 541334511 /nfs/dbraw/zinc/33/45/11/541334511.db2.gz MDFCGGKZTBGTCE-WCBMZHEXSA-N 0 0 203.282 0.977 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@H](O)c1ccncc1 ZINC000725264599 541337542 /nfs/dbraw/zinc/33/75/42/541337542.db2.gz XRWFGMXZYGJRRT-NXEZZACHSA-N 0 0 238.287 0.784 10 0 BCAERN CC[C@@H]1[NH2+]CC[C@H]1N=c1nc(C)[n-]s1 ZINC000630525232 364212116 /nfs/dbraw/zinc/21/21/16/364212116.db2.gz CMUQRGBEVAHCOL-JGVFFNPUSA-N 0 0 212.322 0.821 10 0 BCAERN C[NH2+]CCOCCN=c1nc(C2CC2)[n-]s1 ZINC000630530009 364217053 /nfs/dbraw/zinc/21/70/53/364217053.db2.gz FLCXOYHVEBRZRF-UHFFFAOYSA-N 0 0 242.348 0.485 10 0 BCAERN CCCC[C@H](NC(=O)[C@H](C)[NH2+]CC)C(=O)[O-] ZINC000630571055 364265779 /nfs/dbraw/zinc/26/57/79/364265779.db2.gz IAVBCXTULVKFMF-IUCAKERBSA-N 0 0 230.308 0.744 10 0 BCAERN CC[C@@H](NC(=O)[C@]12CCC[C@H]1C[NH2+]C2)C(=O)[O-] ZINC000630571252 364266360 /nfs/dbraw/zinc/26/63/60/364266360.db2.gz KPEWNSZLGSUFEB-SBMIAAHKSA-N 0 0 240.303 0.356 10 0 BCAERN CC[C@H](NC(=O)[C@]12CCC[C@H]1C[NH2+]C2)C(=O)[O-] ZINC000630573794 364269881 /nfs/dbraw/zinc/26/98/81/364269881.db2.gz KPEWNSZLGSUFEB-AUTRQRHGSA-N 0 0 240.303 0.356 10 0 BCAERN CC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H]1C ZINC000170816680 364355730 /nfs/dbraw/zinc/35/57/30/364355730.db2.gz GTRIELASFHUCDR-JEZHCXPESA-N 0 0 210.277 0.522 10 0 BCAERN CCc1nnc(CN2[C@@H](C)COC[C@@H]2C)[nH]1 ZINC000181714838 366840844 /nfs/dbraw/zinc/84/08/44/366840844.db2.gz ZWPSKHKDWQFUGP-IUCAKERBSA-N 0 0 224.308 0.976 10 0 BCAERN CCc1nnc(CN2[C@H](C)COC[C@H]2C)[nH]1 ZINC000181714859 366841032 /nfs/dbraw/zinc/84/10/32/366841032.db2.gz ZWPSKHKDWQFUGP-RKDXNWHRSA-N 0 0 224.308 0.976 10 0 BCAERN O=c1ccnc(S[C@@H]2CCC[C@@H]2O)[nH]1 ZINC000037696953 364531375 /nfs/dbraw/zinc/53/13/75/364531375.db2.gz BMKARZDDFVPPLO-NKWVEPMBSA-N 0 0 212.274 0.775 10 0 BCAERN CC(C)S[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000037697401 364532544 /nfs/dbraw/zinc/53/25/44/364532544.db2.gz CHOGMMGTZKBPJH-BQBZGAKWSA-N 0 0 210.320 0.286 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC000037043319 181368721 /nfs/dbraw/zinc/36/87/21/181368721.db2.gz RFNQTECREACERU-UHFFFAOYSA-N 0 0 226.207 0.811 10 0 BCAERN CCOC(=O)[C@H](O)[C@@H](C(=O)OCC)C(C)C ZINC000038221700 364720328 /nfs/dbraw/zinc/72/03/28/364720328.db2.gz MYKUIPJTFRFCRV-DTWKUNHWSA-N 0 0 232.276 0.746 10 0 BCAERN Nc1ccn(CC(=O)N2CCCCC2)n1 ZINC000037418739 541376253 /nfs/dbraw/zinc/37/62/53/541376253.db2.gz SRCICRKBTHDGRB-UHFFFAOYSA-N 0 0 208.265 0.478 10 0 BCAERN [NH3+]CCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000037796941 181375959 /nfs/dbraw/zinc/37/59/59/181375959.db2.gz QMODQSKSCJIRQG-NXEZZACHSA-N 0 0 242.319 0.733 10 0 BCAERN [NH3+]CCN1CCc2c(cccc2C(=O)[O-])C1 ZINC000082790951 181393688 /nfs/dbraw/zinc/39/36/88/181393688.db2.gz YDXYLMXXMYKDAM-UHFFFAOYSA-N 0 0 220.272 0.702 10 0 BCAERN [NH3+]CCNc1ccc(Cl)c(C(=O)[O-])n1 ZINC000042420388 181398281 /nfs/dbraw/zinc/39/82/81/181398281.db2.gz IOHWQDBFXDMVGD-UHFFFAOYSA-N 0 0 215.640 0.804 10 0 BCAERN CC(=O)NCCNC(=O)N1CCS[C@@H](C)C1 ZINC000171412851 365197790 /nfs/dbraw/zinc/19/77/90/365197790.db2.gz NQIQTFWFYCRHRK-QMMMGPOBSA-N 0 0 245.348 0.269 10 0 BCAERN [NH3+]C[C@@H](O)C[P@@](=O)([O-])Cc1ccccc1 ZINC000013743028 181422773 /nfs/dbraw/zinc/42/27/73/181422773.db2.gz XLEZOJURISRRBU-SNVBAGLBSA-N 0 0 229.216 0.777 10 0 BCAERN O=S(=O)(CCCF)N1C[C@@H](F)C[C@@H]1CO ZINC000444277289 193043902 /nfs/dbraw/zinc/04/39/02/193043902.db2.gz QEZSWDGDCCSTFH-JGVFFNPUSA-N 0 0 243.275 0.081 10 0 BCAERN O=C(c1ccon1)N1C[C@@H](F)C[C@@H]1CO ZINC000444540378 193050677 /nfs/dbraw/zinc/05/06/77/193050677.db2.gz AOERAQXPVBIOBM-NKWVEPMBSA-N 0 0 214.196 0.220 10 0 BCAERN CCc1nc2n(n1)C[C@H](NCc1cocn1)CC2 ZINC000192309333 365321429 /nfs/dbraw/zinc/32/14/29/365321429.db2.gz IBCIXBGWKPKMAG-SECBINFHSA-N 0 0 247.302 0.933 10 0 BCAERN COC1CN(c2cncc(F)c2C=O)C1 ZINC000675063289 541464741 /nfs/dbraw/zinc/46/47/41/541464741.db2.gz AVGLJDUGZGUOIS-UHFFFAOYSA-N 0 0 210.208 0.868 10 0 BCAERN CN(c1ccc(C=O)s1)[C@@H]1COC[C@@H]1O ZINC000675064836 541466828 /nfs/dbraw/zinc/46/68/28/541466828.db2.gz VBQYTWWRGHBIRQ-BDAKNGLRSA-N 0 0 227.285 0.757 10 0 BCAERN COC(=O)c1nn(CCCCO)cc1N ZINC000229314547 541495718 /nfs/dbraw/zinc/49/57/18/541495718.db2.gz UWFOXYGHBIAUOR-UHFFFAOYSA-N 0 0 213.237 0.024 10 0 BCAERN O=C(NC[C@H](CO)C(F)(F)F)C1CC1 ZINC000685947588 541496737 /nfs/dbraw/zinc/49/67/37/541496737.db2.gz POPFBKJXPZJMAS-ZCFIWIBFSA-N 0 0 211.183 0.683 10 0 BCAERN CC[C@@]([NH3+])(CCCn1cccn1)C(=O)[O-] ZINC000234067420 541510996 /nfs/dbraw/zinc/51/09/96/541510996.db2.gz WRYVLOAZOIQFLP-SNVBAGLBSA-N 0 0 211.265 0.855 10 0 BCAERN CC(C)c1nc2n(n1)C[C@@H](CCO)CN2 ZINC000232806471 541507990 /nfs/dbraw/zinc/50/79/90/541507990.db2.gz OWIZDHBWMBXVPM-QMMMGPOBSA-N 0 0 210.281 0.826 10 0 BCAERN CCOC(=O)[C@H]1CNc2c(N)cnn2[C@@H]1C ZINC000233691697 541508532 /nfs/dbraw/zinc/50/85/32/541508532.db2.gz HDVUQTQZUSHKGT-RQJHMYQMSA-N 0 0 224.264 0.631 10 0 BCAERN CCCS(=O)(=O)CCn1ccc(N)n1 ZINC000233267429 541508987 /nfs/dbraw/zinc/50/89/87/541508987.db2.gz IZSDZUXUZWVIPD-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN CCOC(=O)[C@@H]1CNc2c(N)cnn2[C@@H]1C ZINC000233989632 541509688 /nfs/dbraw/zinc/50/96/88/541509688.db2.gz HDVUQTQZUSHKGT-RNFRBKRXSA-N 0 0 224.264 0.631 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCc2c1cccc2F ZINC000183751848 367045004 /nfs/dbraw/zinc/04/50/04/367045004.db2.gz QKDRHRYTZZRZNQ-MRVPVSSYSA-N 0 0 248.257 0.851 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCc2c1cccc2F ZINC000183751860 367045246 /nfs/dbraw/zinc/04/52/46/367045246.db2.gz QKDRHRYTZZRZNQ-QMMMGPOBSA-N 0 0 248.257 0.851 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000382580359 367544066 /nfs/dbraw/zinc/54/40/66/367544066.db2.gz VMUKWUDBGNZYNA-FXPVBKGRSA-N 0 0 231.292 0.068 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N([C@H](C)C(=O)[O-])C1CC1 ZINC000383441820 367622820 /nfs/dbraw/zinc/62/28/20/367622820.db2.gz YMUHUYAYZIVFCW-VXNVDRBHSA-N 0 0 228.292 0.578 10 0 BCAERN COC(=O)[C@H](C)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163901020 202790930 /nfs/dbraw/zinc/79/09/30/202790930.db2.gz AETKCOAUVKWGAE-IVZWLZJFSA-N 0 0 243.303 0.679 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCC[NH2+][C@@H]1C ZINC000384456262 367692270 /nfs/dbraw/zinc/69/22/70/367692270.db2.gz JGCLTIQHVCTRQM-NXEZZACHSA-N 0 0 242.319 0.696 10 0 BCAERN COC(=O)CCC[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000384767171 367728722 /nfs/dbraw/zinc/72/87/22/367728722.db2.gz REICRRRWQYTYCZ-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCC[C@@H](O)[C@@H]2C)CO1 ZINC000384770702 367729899 /nfs/dbraw/zinc/72/98/99/367729899.db2.gz BSNUGOTUELERDV-VPOLOUISSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@@H]1CCCO1 ZINC000384952201 367763759 /nfs/dbraw/zinc/76/37/59/367763759.db2.gz GHYBQSIRSQWVTK-UTLUCORTSA-N 0 0 213.277 0.537 10 0 BCAERN CCCOCC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000384969950 367767669 /nfs/dbraw/zinc/76/76/69/367767669.db2.gz IHEMNNHQMGAMKZ-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN CC[C@H]1[C@@H](CO)CCN1C(=O)[C@@H]1CCCO1 ZINC000386014861 367897264 /nfs/dbraw/zinc/89/72/64/367897264.db2.gz UXFAJIFVHYFPFG-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN CSc1ccnc(N2CCO[C@@H](CO)C2)n1 ZINC000386538627 367989415 /nfs/dbraw/zinc/98/94/15/367989415.db2.gz ITBPKBILAQSEFS-MRVPVSSYSA-N 0 0 241.316 0.396 10 0 BCAERN Cc1cnc(N[C@H]2CCC(=O)N(C)C2=O)nc1C ZINC000386469346 367978285 /nfs/dbraw/zinc/97/82/85/367978285.db2.gz OQZHLBRUTLCCCJ-VIFPVBQESA-N 0 0 248.286 0.653 10 0 BCAERN CN1CCN(c2nc3c(c(=O)[nH]2)C=CCC3)CC1 ZINC000034639130 368323889 /nfs/dbraw/zinc/32/38/89/368323889.db2.gz CICLIENKIDJUCB-UHFFFAOYSA-N 0 0 246.314 0.481 10 0 BCAERN COc1ccc(Cn2nc(N)nc2N)cc1 ZINC000225113074 368367667 /nfs/dbraw/zinc/36/76/67/368367667.db2.gz ZFXABYGKUOVQRZ-UHFFFAOYSA-N 0 0 219.248 0.499 10 0 BCAERN COC(=O)[C@H]1CNN[C@H]1c1ccc(F)cc1 ZINC000071602545 368335166 /nfs/dbraw/zinc/33/51/66/368335166.db2.gz DRYLWACQSPQRJY-UWVGGRQHSA-N 0 0 224.235 0.764 10 0 BCAERN C[C@@H]1CN(c2ccnc3ncnn32)C[C@@H](C)O1 ZINC000115881378 368342541 /nfs/dbraw/zinc/34/25/41/368342541.db2.gz DWUIHORIDDSXNV-RKDXNWHRSA-N 0 0 233.275 0.738 10 0 BCAERN Cc1cc(I)nc(N)n1 ZINC000147460811 368350879 /nfs/dbraw/zinc/35/08/79/368350879.db2.gz MYPBTTKCJIHAFG-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN NN1CC[C@@H](C(=O)OCc2ccccc2)C1 ZINC000199611647 368354058 /nfs/dbraw/zinc/35/40/58/368354058.db2.gz WMNBRBALNTWFCN-LLVKDONJSA-N 0 0 220.272 0.925 10 0 BCAERN C[C@H](C[N@@H+]1CCC[C@](C)(O)C1)C(=O)[O-] ZINC000253080176 368472758 /nfs/dbraw/zinc/47/27/58/368472758.db2.gz VGCUZMIHWCYUNP-SCZZXKLOSA-N 0 0 201.266 0.554 10 0 BCAERN C[C@]1(O)CCC[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])C1 ZINC000253080824 368473984 /nfs/dbraw/zinc/47/39/84/368473984.db2.gz VUNROUMKVXBXND-YWVKMMECSA-N 0 0 213.277 0.696 10 0 BCAERN O=C(c1ccsn1)N1CC[C@H](CCO)C1 ZINC000622452789 370928018 /nfs/dbraw/zinc/92/80/18/370928018.db2.gz XPXMGFVJVOGJFX-MRVPVSSYSA-N 0 0 226.301 0.988 10 0 BCAERN O=C(NCc1ccc(F)cc1)[C@H]1CNC(=O)C1 ZINC000110343027 368745781 /nfs/dbraw/zinc/74/57/81/368745781.db2.gz DPAKJTNSWAHJPU-SECBINFHSA-N 0 0 236.246 0.578 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H](O)c1ccccc1 ZINC000074097170 368828571 /nfs/dbraw/zinc/82/85/71/368828571.db2.gz YMBYFIHGEGRKRF-AVGNSLFASA-N 0 0 249.310 0.997 10 0 BCAERN CC(C)n1cc(NC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000112333085 368870657 /nfs/dbraw/zinc/87/06/57/368870657.db2.gz GNPFWGWVGZYTIL-QMMMGPOBSA-N 0 0 236.275 0.539 10 0 BCAERN CCOC(=O)c1ccnc(C(=O)OCC)n1 ZINC000113941984 368912503 /nfs/dbraw/zinc/91/25/03/368912503.db2.gz QMKOOFGZHMSBLD-UHFFFAOYSA-N 0 0 224.216 0.830 10 0 BCAERN O=C1c2ccccc2C(=O)N1C1CC(O)C1 ZINC000084444174 368854797 /nfs/dbraw/zinc/85/47/97/368854797.db2.gz AFCUGDOEELQNOL-UHFFFAOYSA-N 0 0 217.224 0.806 10 0 BCAERN O=C1NC[C@H]2CCCc3ccccc3N2C1=O ZINC000114408429 368939103 /nfs/dbraw/zinc/93/91/03/368939103.db2.gz BLOFWNUMWCEDIT-SNVBAGLBSA-N 0 0 230.267 0.854 10 0 BCAERN COC(=O)[C@@H]1Cc2ccc([N+](=O)[O-])cc2CN1 ZINC000115487502 368995681 /nfs/dbraw/zinc/99/56/81/368995681.db2.gz ACHBFDNLGQRGCZ-JTQLQIEISA-N 0 0 236.227 0.782 10 0 BCAERN COC(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1 ZINC000115487506 368996396 /nfs/dbraw/zinc/99/63/96/368996396.db2.gz ACHBFDNLGQRGCZ-SNVBAGLBSA-N 0 0 236.227 0.782 10 0 BCAERN Cc1cn(CC(O)O)c(=O)c2ccoc21 ZINC000115631938 369004468 /nfs/dbraw/zinc/00/44/68/369004468.db2.gz WLQSUMIJHADFOQ-UHFFFAOYSA-N 0 0 209.201 0.214 10 0 BCAERN C/C(=C\S(=O)(=O)c1ccccc1)C(N)=O ZINC000115762991 369006782 /nfs/dbraw/zinc/00/67/82/369006782.db2.gz MIOOSVYVUVIFKA-BQYQJAHWSA-N 0 0 225.269 0.849 10 0 BCAERN CCOC(=O)N1Cc2ccc[n+]([O-])c2C1 ZINC000115877071 369010654 /nfs/dbraw/zinc/01/06/54/369010654.db2.gz LQQQDWNXWNTKDM-UHFFFAOYSA-N 0 0 208.217 0.792 10 0 BCAERN Nc1ccccc1OCCOCCOCCO ZINC000005933936 369031555 /nfs/dbraw/zinc/03/15/55/369031555.db2.gz ATIODFLMXWIZKJ-UHFFFAOYSA-N 0 0 241.287 0.673 10 0 BCAERN CN(C)CC(=O)Nc1ccc(C=O)cc1 ZINC000090669192 368993959 /nfs/dbraw/zinc/99/39/59/368993959.db2.gz VMCGXTUZFUNDPE-UHFFFAOYSA-N 0 0 206.245 0.999 10 0 BCAERN NC(=S)c1nccnc1-n1ccnc1 ZINC000054398402 369070197 /nfs/dbraw/zinc/07/01/97/369070197.db2.gz XQXXDOFHFOBJPL-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN O=C([O-])[C@H](c1nccs1)N1CC[NH2+]CC1 ZINC000161455461 369094982 /nfs/dbraw/zinc/09/49/82/369094982.db2.gz KMFFJYMHVQWONK-ZETCQYMHSA-N 0 0 227.289 0.174 10 0 BCAERN C[C@@H](CO)Nc1nc(N)cc(Br)n1 ZINC000161457080 369095214 /nfs/dbraw/zinc/09/52/14/369095214.db2.gz IBYUNUTYARFRET-BYPYZUCNSA-N 0 0 247.096 0.614 10 0 BCAERN [NH3+]C[C@H](C(=O)[O-])N1CCc2ccccc21 ZINC000077299565 181442471 /nfs/dbraw/zinc/44/24/71/181442471.db2.gz PHHOXQZUADBQMC-SNVBAGLBSA-N 0 0 206.245 0.461 10 0 BCAERN CC(C)C(=O)NC1CCS(=O)CC1 ZINC000161476340 369119055 /nfs/dbraw/zinc/11/90/55/369119055.db2.gz QSFZGYBWCMHHCZ-UHFFFAOYSA-N 0 0 203.307 0.670 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCCO2)C[C@H](C)C1O ZINC000618271275 369106867 /nfs/dbraw/zinc/10/68/67/369106867.db2.gz UPCFAJMUFSGXOF-LPEHRKFASA-N 0 0 227.304 0.641 10 0 BCAERN OCCN1CCCO[C@H](c2cocn2)C1 ZINC000616680230 369111282 /nfs/dbraw/zinc/11/12/82/369111282.db2.gz PUAKFJLSUYAINB-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN CO[C@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616690865 369113699 /nfs/dbraw/zinc/11/36/99/369113699.db2.gz IYEJXFFVSVSXBU-VIFPVBQESA-N 0 0 243.288 0.095 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)c2cnn(C)c2)O1 ZINC000156179156 326221038 /nfs/dbraw/zinc/22/10/38/326221038.db2.gz ZDFKHSDMRSLLOG-PSASIEDQSA-N 0 0 223.276 0.950 10 0 BCAERN COC(=O)c1ccc(NCC2CC(O)C2)nn1 ZINC000091524539 369423987 /nfs/dbraw/zinc/42/39/87/369423987.db2.gz PKNUPLIUBXQVNS-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN Cc1ccc(CSC[C@H](O)CO)cn1 ZINC000405560117 369466977 /nfs/dbraw/zinc/46/69/77/369466977.db2.gz SFNIPILQTXMSGQ-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN O=C(NC[C@H](O)C1CC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251078001 369652119 /nfs/dbraw/zinc/65/21/19/369652119.db2.gz GOAPLUZLVOJBOR-VLEAKVRGSA-N 0 0 209.289 0.920 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCCO2)C[C@@]1(C)CO ZINC000620461162 369887053 /nfs/dbraw/zinc/88/70/53/369887053.db2.gz TYVMNIYCWFYTHG-UMNHJUIQSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1cc(C(=O)NC2CC(CO)C2)no1 ZINC000620889200 370044921 /nfs/dbraw/zinc/04/49/21/370044921.db2.gz LNHKICDROQWETL-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN Cc1nnsc1CSC[C@@H](O)CO ZINC000308275994 370118793 /nfs/dbraw/zinc/11/87/93/370118793.db2.gz VNZUOQHIIFBIBA-LURJTMIESA-N 0 0 220.319 0.433 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CNC(=O)Cc1ccccc1 ZINC000075527242 370141600 /nfs/dbraw/zinc/14/16/00/370141600.db2.gz XFSBBZXLLLURQC-PWSUYJOCSA-N 0 0 246.310 0.870 10 0 BCAERN Cc1cc(CN2CCOC[C@@H]2CO)ccn1 ZINC000621315917 370242731 /nfs/dbraw/zinc/24/27/31/370242731.db2.gz QXCKNZGCCXIZPO-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)N[C@H]1C[C@@H]1C ZINC000075980932 370196060 /nfs/dbraw/zinc/19/60/60/370196060.db2.gz QJAVEQVFBRHEET-GUBZILKMSA-N 0 0 241.335 0.999 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCNC(=O)C(C)(C)C ZINC000075981060 370196452 /nfs/dbraw/zinc/19/64/52/370196452.db2.gz ABKXEKAPINPGRE-DTWKUNHWSA-N 0 0 241.335 0.856 10 0 BCAERN COC(=O)CCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000076051125 370207753 /nfs/dbraw/zinc/20/77/53/370207753.db2.gz CCPWRESDYRPOEC-JGVFFNPUSA-N 0 0 214.265 0.647 10 0 BCAERN CCOC(=O)c1cc(Cl)nnc1NN ZINC000113193155 370389424 /nfs/dbraw/zinc/38/94/24/370389424.db2.gz QDRNORRKAVFHOB-UHFFFAOYSA-N 0 0 216.628 0.592 10 0 BCAERN CC1CC(CNC(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000621676637 370428297 /nfs/dbraw/zinc/42/82/97/370428297.db2.gz WKSDLCLSLBXXPQ-DJRKXVOMSA-N 0 0 226.320 0.526 10 0 BCAERN CCN1CCO[C@H](CNCc2ccn(C)n2)C1 ZINC000113266777 370397374 /nfs/dbraw/zinc/39/73/74/370397374.db2.gz BFLYLJQJTDWFGX-GFCCVEGCSA-N 0 0 238.335 0.230 10 0 BCAERN Nc1ccc2c(c1)C[C@]1(C2)CC(=O)NC1=O ZINC000113424853 370410839 /nfs/dbraw/zinc/41/08/39/370410839.db2.gz JTMQLXKOEBPZFK-GFCCVEGCSA-N 0 0 216.240 0.400 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)CCOC)C1 ZINC000066076465 370549613 /nfs/dbraw/zinc/54/96/13/370549613.db2.gz OANRMKZZQNYMNG-JTQLQIEISA-N 0 0 214.309 0.623 10 0 BCAERN CNC(=O)c1ncc(Br)cn1 ZINC000114333144 370553626 /nfs/dbraw/zinc/55/36/26/370553626.db2.gz WKEUSKJXDSXYDG-UHFFFAOYSA-N 0 0 216.038 0.599 10 0 BCAERN Cn1ccnc(N[C@H]2CCCC[C@@H]2CO)c1=O ZINC000078665987 370586305 /nfs/dbraw/zinc/58/63/05/370586305.db2.gz HXGXGVGKLIYIQS-ZJUUUORDSA-N 0 0 237.303 0.743 10 0 BCAERN O=S(=O)(NCC[C@@H]1CCCO1)c1c[nH]cn1 ZINC000069948774 370997733 /nfs/dbraw/zinc/99/77/33/370997733.db2.gz YHQLVONSHKQKQT-QMMMGPOBSA-N 0 0 245.304 0.257 10 0 BCAERN CC1CC(C(=O)N2CCC[C@](O)(CO)C2)C1 ZINC000622688356 371065402 /nfs/dbraw/zinc/06/54/02/371065402.db2.gz CKNYGSWMHGDVKX-RTYFJBAXSA-N 0 0 227.304 0.378 10 0 BCAERN CCS(=O)(=O)NC[C@H]1CCn2ccnc2C1 ZINC000328629149 371132879 /nfs/dbraw/zinc/13/28/79/371132879.db2.gz OMIAIRZPOPZXLY-VIFPVBQESA-N 0 0 243.332 0.385 10 0 BCAERN NNc1nc(-c2ccccc2)n[nH]c1=O ZINC000075603135 181519422 /nfs/dbraw/zinc/51/94/22/181519422.db2.gz GVPJIGMEBINIRF-UHFFFAOYSA-N 0 0 203.205 0.118 10 0 BCAERN O=C(NCCCC1CC1)[C@H]1CNC(=O)C1 ZINC000124547712 371196603 /nfs/dbraw/zinc/19/66/03/371196603.db2.gz ANPDCOVMSRRDQV-SECBINFHSA-N 0 0 210.277 0.429 10 0 BCAERN NS(=O)(=O)Nc1ccccc1Cl ZINC000039121677 181528949 /nfs/dbraw/zinc/52/89/49/181528949.db2.gz KXKHCCWYNOGEOU-UHFFFAOYSA-N 0 0 206.654 0.955 10 0 BCAERN NS(=O)(=O)c1cc(OC2CC2)c(Cl)cn1 ZINC000095742268 181530233 /nfs/dbraw/zinc/53/02/33/181530233.db2.gz FQAKYFJGPHYAAN-UHFFFAOYSA-N 0 0 248.691 0.924 10 0 BCAERN NS(=O)(=O)c1cn2ccnc2s1 ZINC000028225250 181532913 /nfs/dbraw/zinc/53/29/13/181532913.db2.gz OZFLLJHCBFTUFW-UHFFFAOYSA-N 0 0 203.248 0.043 10 0 BCAERN [NH3+][C@H](Cc1ncnc2ccccc21)C(=O)[O-] ZINC000071790944 181628286 /nfs/dbraw/zinc/62/82/86/181628286.db2.gz BMPJQRDVKYHXNB-MRVPVSSYSA-N 0 0 217.228 0.584 10 0 BCAERN Nc1c[nH]c(C(=O)Nc2cnccn2)c1 ZINC000036863764 181673900 /nfs/dbraw/zinc/67/39/00/181673900.db2.gz XFMREEZZFSTZEV-UHFFFAOYSA-N 0 0 203.205 0.639 10 0 BCAERN Nc1cc(=O)[nH]n1[C@H]1CCCCC[C@H]1O ZINC000054600722 181676333 /nfs/dbraw/zinc/67/63/33/181676333.db2.gz FVBMPGCXKMJOEL-JGVFFNPUSA-N 0 0 211.265 0.625 10 0 BCAERN Nc1n[nH]cc1C(=O)NC[C@@H]1CCCOC1 ZINC000044976632 181664483 /nfs/dbraw/zinc/66/44/83/181664483.db2.gz AGVHEYOHNZNARB-ZETCQYMHSA-N 0 0 224.264 0.148 10 0 BCAERN Nc1cc2c(cc1NC(=O)c1cc[nH]n1)OCO2 ZINC000062775306 181692147 /nfs/dbraw/zinc/69/21/47/181692147.db2.gz WZIGLLAPRPMMPH-UHFFFAOYSA-N 0 0 246.226 0.973 10 0 BCAERN Nc1ccc(=O)n(CCCO[C@H]2CCOC2)c1 ZINC000104147506 181698576 /nfs/dbraw/zinc/69/85/76/181698576.db2.gz CNDQPKDVKHHVIZ-NSHDSACASA-N 0 0 238.287 0.626 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)[C@@H]1CC[C@H](C(=O)N(C)C)O1 ZINC000332808017 371375748 /nfs/dbraw/zinc/37/57/48/371375748.db2.gz FKYQXNXPABNWTH-QCLAVDOMSA-N 0 0 240.303 0.147 10 0 BCAERN Nc1cnc(NC[C@@H]2CCCOC2)nc1 ZINC000044981977 181768204 /nfs/dbraw/zinc/76/82/04/181768204.db2.gz AMCUHPAPXKGCKJ-QMMMGPOBSA-N 0 0 208.265 0.897 10 0 BCAERN CO[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O ZINC000022062835 371514396 /nfs/dbraw/zinc/51/43/96/371514396.db2.gz UONDNTMXANWPHZ-NXRLNHOXSA-N 0 0 218.249 0.259 10 0 BCAERN Nc1cnccc1S(=O)(=O)CC1CC1 ZINC000050472185 181770863 /nfs/dbraw/zinc/77/08/63/181770863.db2.gz CPAMVMWLPHMINZ-UHFFFAOYSA-N 0 0 212.274 0.848 10 0 BCAERN Nc1ccn([C@@H]2S[C@H](CO)C=C2F)c(=O)n1 ZINC000013490282 181760553 /nfs/dbraw/zinc/76/05/53/181760553.db2.gz MDRPEZTWCDZFLH-YLWLKBPMSA-N 0 0 243.263 0.285 10 0 BCAERN Nc1ccn(CC(=O)Nc2ccon2)n1 ZINC000061685020 181760708 /nfs/dbraw/zinc/76/07/08/181760708.db2.gz UJDJOXQOTUYKLS-UHFFFAOYSA-N 0 0 207.193 0.092 10 0 BCAERN Cn1cnnc1Sc1ncc(C=O)cn1 ZINC000126765875 371549068 /nfs/dbraw/zinc/54/90/68/371549068.db2.gz QYWZMVRNXYVVPP-UHFFFAOYSA-N 0 0 221.245 0.569 10 0 BCAERN CN1C(=O)CC[C@@H]([NH3+])[C@H]1c1nccs1 ZINC000161691125 371550365 /nfs/dbraw/zinc/55/03/65/371550365.db2.gz YOOVPQFJGQWBNY-SVRRBLITSA-N 0 0 211.290 0.764 10 0 BCAERN CC[C@H](NC(=O)c1cocc1C)C(N)=O ZINC000627436139 371617151 /nfs/dbraw/zinc/61/71/51/371617151.db2.gz NAQFXCFTOQPOFG-QMMMGPOBSA-N 0 0 210.233 0.582 10 0 BCAERN CN1C(=O)[C@@H]2C[C@]2(c2ccc(N)cc2)C1=O ZINC000028006301 371562416 /nfs/dbraw/zinc/56/24/16/371562416.db2.gz VPRYTWJJTHHMAL-JOYOIKCWSA-N 0 0 216.240 0.525 10 0 BCAERN C[C@H](NC(N)=S)C(=O)NC(C)(C)C ZINC000161801924 371566085 /nfs/dbraw/zinc/56/60/85/371566085.db2.gz VLTDEYNZDCHPSO-YFKPBYRVSA-N 0 0 203.311 0.123 10 0 BCAERN Nc1nc(=O)n([C@@H]2C=C[C@H](CO)S2)cc1F ZINC000003804212 181778870 /nfs/dbraw/zinc/77/88/70/181778870.db2.gz AWAJVWLTSQPOPH-VDTYLAMSSA-N 0 0 243.263 0.127 10 0 BCAERN Nc1nc(C(=O)NCc2cc[nH]n2)cs1 ZINC000055188831 181779977 /nfs/dbraw/zinc/77/99/77/181779977.db2.gz UEYKMXWKOWZQCM-UHFFFAOYSA-N 0 0 223.261 0.378 10 0 BCAERN CN(C)Cc1nnc2cncc(Cl)n21 ZINC000162047763 371604435 /nfs/dbraw/zinc/60/44/35/371604435.db2.gz VUBAFZDNJKMFSC-UHFFFAOYSA-N 0 0 211.656 0.839 10 0 BCAERN CCOc1n[nH]c(NC(=O)C(F)(F)F)n1 ZINC000162052761 371606055 /nfs/dbraw/zinc/60/60/55/371606055.db2.gz ZZPDBDZTMDUWAI-UHFFFAOYSA-N 0 0 224.142 0.704 10 0 BCAERN Nc1cnn(CC(=O)NCc2ccco2)c1 ZINC000035320819 181772338 /nfs/dbraw/zinc/77/23/38/181772338.db2.gz JHTVHRDSZBTVIV-UHFFFAOYSA-N 0 0 220.232 0.375 10 0 BCAERN O=C(c1ccncc1F)[C@H]1COCCN1 ZINC000226431081 371667822 /nfs/dbraw/zinc/66/78/22/371667822.db2.gz HGJYYASFWWFKOD-SECBINFHSA-N 0 0 210.208 0.392 10 0 BCAERN O=C([O-])[C@H]1C[N@@H+]([C@@H]2CCCSC2)CCO1 ZINC000226451293 371670678 /nfs/dbraw/zinc/67/06/78/371670678.db2.gz BUCMUXBEZCQGKN-RKDXNWHRSA-N 0 0 231.317 0.667 10 0 BCAERN Nc1n[nH]c(S[C@H]2CCC[C@H]2O)n1 ZINC000037490275 181788311 /nfs/dbraw/zinc/78/83/11/181788311.db2.gz FXEKHQASWPQBBO-UHNVWZDZSA-N 0 0 200.267 0.392 10 0 BCAERN Nc1n[nH]c(S[C@@H]2CCCC[C@@H]2O)n1 ZINC000037491004 181788817 /nfs/dbraw/zinc/78/88/17/181788817.db2.gz PWAKGCCAHJCJNP-NTSWFWBYSA-N 0 0 214.294 0.783 10 0 BCAERN Cc1csc(CO)c1S(N)(=O)=O ZINC000226485887 371678127 /nfs/dbraw/zinc/67/81/27/371678127.db2.gz KORIQOVZJCHUHI-UHFFFAOYSA-N 0 0 207.276 0.196 10 0 BCAERN O=C(Nc1cncc(Cl)n1)c1cn[nH]n1 ZINC000162216115 371630341 /nfs/dbraw/zinc/63/03/41/371630341.db2.gz SATFHHRJXVVZMP-UHFFFAOYSA-N 0 0 224.611 0.500 10 0 BCAERN CC[C@@H]1CN=C(N[C@@H](C)C(=O)NC)S1 ZINC000230003230 371632352 /nfs/dbraw/zinc/63/23/52/371632352.db2.gz GYQLFZLZBNSKBF-NKWVEPMBSA-N 0 0 215.322 0.592 10 0 BCAERN COC(=O)c1nnc(-c2cccnc2)o1 ZINC000162326890 371658274 /nfs/dbraw/zinc/65/82/74/371658274.db2.gz MMEXAEXPBZXIPK-UHFFFAOYSA-N 0 0 205.173 0.918 10 0 BCAERN CO[C@H](C)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000226386100 371658788 /nfs/dbraw/zinc/65/87/88/371658788.db2.gz KXELJTMGMOLFDI-HRDYMLBCSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1nn(C)c(S[C@H](C)CO)c1N ZINC000162335594 371659770 /nfs/dbraw/zinc/65/97/70/371659770.db2.gz KCDHPOSVOBKPRX-RXMQYKEDSA-N 0 0 201.295 0.784 10 0 BCAERN NC1N=NC(=S)N1Cc1cncs1 ZINC000131722963 371660420 /nfs/dbraw/zinc/66/04/20/371660420.db2.gz POVLZIGAYAOCQL-UHFFFAOYSA-N 0 0 213.291 0.654 10 0 BCAERN CC(C)NC(=O)[C@@H](C)N1CN=NC1=S ZINC000162594227 371724391 /nfs/dbraw/zinc/72/43/91/371724391.db2.gz GHFBOMZYOSRYQN-ZCFIWIBFSA-N 0 0 214.294 0.652 10 0 BCAERN C[C@H](CO)S[C@H]1CCS(=O)(=O)C1 ZINC000162618085 371730063 /nfs/dbraw/zinc/73/00/63/371730063.db2.gz AOECVYFISLSRRF-RQJHMYQMSA-N 0 0 210.320 0.288 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCC(N)=S ZINC000226584729 371702292 /nfs/dbraw/zinc/70/22/92/371702292.db2.gz KZKUECCMJLSWDR-BQBZGAKWSA-N 0 0 200.307 0.825 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCO[C@@H]2C)[C@@H]1C(=O)[O-] ZINC000227147477 371791653 /nfs/dbraw/zinc/79/16/53/371791653.db2.gz KRSXZTQLDGTFMN-KYXWUPHJSA-N 0 0 213.277 0.959 10 0 BCAERN C[C@H](C(N)=O)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226866869 371754345 /nfs/dbraw/zinc/75/43/45/371754345.db2.gz WSRARCDTCBKULK-XCBNKYQSSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@H]1CC[NH2+][C@@H]1C(=O)[N-]OC(C)(C)C ZINC000226969101 371761856 /nfs/dbraw/zinc/76/18/56/371761856.db2.gz ICALNHNSLYJBLB-YUMQZZPRSA-N 0 0 200.282 0.831 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCN(C)[C@@H](C)C1 ZINC000216573502 371770307 /nfs/dbraw/zinc/77/03/07/371770307.db2.gz XFSMWRMIKRFZEF-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN Nc1ncnc2c1ncn2-c1cccnc1 ZINC000026172706 181809680 /nfs/dbraw/zinc/80/96/80/181809680.db2.gz KOHCPDCBJBXDNG-UHFFFAOYSA-N 0 0 212.216 0.793 10 0 BCAERN O[C@@]1(CNc2ccnc(F)c2)CCOC1 ZINC000227184659 371795477 /nfs/dbraw/zinc/79/54/77/371795477.db2.gz SNMIOTPQCULZGU-SNVBAGLBSA-N 0 0 212.224 0.784 10 0 BCAERN O=C([O-])[C@H]1CS[C@]2(CC[N@@H+]3CCC[C@@H]32)N1 ZINC000227194849 371797754 /nfs/dbraw/zinc/79/77/54/371797754.db2.gz ZJEKWLWZNDVWCW-MRTMQBJTSA-N 0 0 228.317 0.340 10 0 BCAERN CC(C)[C@@H]1CN[C@H](C)CCS1(=O)=O ZINC000132397290 371810529 /nfs/dbraw/zinc/81/05/29/371810529.db2.gz YEUCWDALJZVQHC-BDAKNGLRSA-N 0 0 205.323 0.808 10 0 BCAERN Nc1nn2c(nnc2[C@@H]2CCCO2)s1 ZINC000036153664 181812559 /nfs/dbraw/zinc/81/25/59/181812559.db2.gz KFZXKMMVZOQMMN-BYPYZUCNSA-N 0 0 211.250 0.620 10 0 BCAERN COC(=O)[C@@H]1CS[C@H](C(C)C)CN1 ZINC000132411116 371816032 /nfs/dbraw/zinc/81/60/32/371816032.db2.gz IRNKESZWZFSQTA-YUMQZZPRSA-N 0 0 203.307 0.889 10 0 BCAERN CN1CC[C@H](Nc2ccnc(Cl)n2)C1=O ZINC000230147817 371860511 /nfs/dbraw/zinc/86/05/11/371860511.db2.gz QPXAYAMUEYQARJ-LURJTMIESA-N 0 0 226.667 0.773 10 0 BCAERN Cc1nn(C)cc1C(=O)c1cncnc1 ZINC000227442101 371864361 /nfs/dbraw/zinc/86/43/61/371864361.db2.gz AIYGIRPELIOLOB-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN O=C(c1cncs1)N1CC[C@@H](CO)C1 ZINC000230188142 371866785 /nfs/dbraw/zinc/86/67/85/371866785.db2.gz XBCWGAAGDADAKA-SSDOTTSWSA-N 0 0 212.274 0.598 10 0 BCAERN O=C1C[S@@](=O)c2nc(Cl)ccc2N1 ZINC000162868279 371871610 /nfs/dbraw/zinc/87/16/10/371871610.db2.gz JHKNSSIJZVMHFX-ZDUSSCGKSA-N 0 0 216.649 0.795 10 0 BCAERN Cc1nc(C)c([C@@H](O)c2cnnn2C)s1 ZINC000217069076 371878238 /nfs/dbraw/zinc/87/82/38/371878238.db2.gz WZSMIJNFEAWCEH-QMMMGPOBSA-N 0 0 224.289 0.970 10 0 BCAERN Cc1nc(C)c([C@H](O)c2cnnn2C)s1 ZINC000217069051 371879298 /nfs/dbraw/zinc/87/92/98/371879298.db2.gz WZSMIJNFEAWCEH-MRVPVSSYSA-N 0 0 224.289 0.970 10 0 BCAERN CNC(=S)N[C@@H]1CCO[C@@H]1C1CC1 ZINC000230306108 371889128 /nfs/dbraw/zinc/88/91/28/371889128.db2.gz FXEKPUUBVMNGHG-HTQZYQBOSA-N 0 0 200.307 0.648 10 0 BCAERN Cc1c(NN)ncnc1S[C@@H](C)CO ZINC000162960736 371896993 /nfs/dbraw/zinc/89/69/93/371896993.db2.gz WULXPGAUDVIGPS-YFKPBYRVSA-N 0 0 214.294 0.544 10 0 BCAERN Nc1c(Cl)cccc1NC[C@H](O)CO ZINC000163098067 371927447 /nfs/dbraw/zinc/92/74/47/371927447.db2.gz XUHHJXFPXMIULI-LURJTMIESA-N 0 0 216.668 0.687 10 0 BCAERN Cc1sccc1[C@@H](NN)c1nc[nH]n1 ZINC000227924420 371958404 /nfs/dbraw/zinc/95/84/04/371958404.db2.gz XKEOKXAXEBQFHC-SSDOTTSWSA-N 0 0 209.278 0.727 10 0 BCAERN COC(=O)[C@@H]1COCCN1c1nccs1 ZINC000163585552 372015838 /nfs/dbraw/zinc/01/58/38/372015838.db2.gz ZCSFCOTYOHWANM-ZETCQYMHSA-N 0 0 228.273 0.521 10 0 BCAERN NCc1nnc(NC[C@H]2CCSC2)o1 ZINC000228635757 372059934 /nfs/dbraw/zinc/05/99/34/372059934.db2.gz KVNXCMCVGQUMGA-ZCFIWIBFSA-N 0 0 214.294 0.693 10 0 BCAERN COC[C@]1(C2CC2)NC(=S)NC1=O ZINC000133307698 372020736 /nfs/dbraw/zinc/02/07/36/372020736.db2.gz LEDINWBXCNWQIC-MRVPVSSYSA-N 0 0 200.263 0.197 10 0 BCAERN C[C@H]1C[C@@]2(CC[N@@H+]1C)NC(=S)NC2=O ZINC000133323033 372022126 /nfs/dbraw/zinc/02/21/26/372022126.db2.gz BZKWQGGPWKBGBQ-IMTBSYHQSA-N 0 0 213.306 0.255 10 0 BCAERN O=S1(=O)C[C@H](SC2CCCC2)[C@@H](O)C1 ZINC000058443052 372028077 /nfs/dbraw/zinc/02/80/77/372028077.db2.gz ZWHSGMGWZMZLFC-IUCAKERBSA-N 0 0 236.358 0.820 10 0 BCAERN C[C@@H](Nc1nc(Cl)ccc1N)C(N)=O ZINC000228440672 372028306 /nfs/dbraw/zinc/02/83/06/372028306.db2.gz BAOWKVGFBVNNDI-SCSAIBSYSA-N 0 0 214.656 0.603 10 0 BCAERN O=S(=O)(C1CCCC1)N1CCCO1 ZINC000163674377 372029422 /nfs/dbraw/zinc/02/94/22/372029422.db2.gz JKFZAFCGFCAZEI-UHFFFAOYSA-N 0 0 205.279 0.896 10 0 BCAERN C[C@@H](N1C[C@H](CO)CC1=O)C(F)(F)F ZINC000306565760 372037282 /nfs/dbraw/zinc/03/72/82/372037282.db2.gz RPABGVBPDUJGPP-PHDIDXHHSA-N 0 0 211.183 0.778 10 0 BCAERN C[C@H](O)C[C@H](C)N1C[C@@H](C)CS1(=O)=O ZINC000228522133 372041859 /nfs/dbraw/zinc/04/18/59/372041859.db2.gz COVCGUGHBNVAFE-VGMNWLOBSA-N 0 0 221.322 0.427 10 0 BCAERN O=C(CN1CC(O)C1)c1ccccc1F ZINC000306668623 372053131 /nfs/dbraw/zinc/05/31/31/372053131.db2.gz FXRHESXDYMUCQX-UHFFFAOYSA-N 0 0 209.220 0.685 10 0 BCAERN NC1N=NC(=S)N1C[C@@H]1CCSC1 ZINC000228614007 372055747 /nfs/dbraw/zinc/05/57/47/372055747.db2.gz RCDGLGRLMCMYJY-YFKPBYRVSA-N 0 0 216.335 0.902 10 0 BCAERN O=C1C[C@H](O)CN1C[C@H]1CCSC1 ZINC000228613122 372056832 /nfs/dbraw/zinc/05/68/32/372056832.db2.gz UHKAJLQAKOZDCR-SFYZADRCSA-N 0 0 201.291 0.333 10 0 BCAERN CO[C@@H]1COCC[C@H]1n1cncc1C=O ZINC000306712820 372058610 /nfs/dbraw/zinc/05/86/10/372058610.db2.gz UQXZOKOJDJJKPY-NXEZZACHSA-N 0 0 210.233 0.672 10 0 BCAERN CCOC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000133202189 372004546 /nfs/dbraw/zinc/00/45/46/372004546.db2.gz JEFFCXNXKQKDQA-DTORHVGOSA-N 0 0 201.266 0.659 10 0 BCAERN O=C1NC(=S)N[C@@H]1C1CCOCC1 ZINC000133213173 372005658 /nfs/dbraw/zinc/00/56/58/372005658.db2.gz FBHMGOBUPVMBAT-ZCFIWIBFSA-N 0 0 200.263 0.197 10 0 BCAERN CN(C)[C@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 ZINC000228271250 372010502 /nfs/dbraw/zinc/01/05/02/372010502.db2.gz RWDWFEGFIPVAFY-GXSJLCMTSA-N 0 0 212.293 0.630 10 0 BCAERN Nc1cccc(S(=O)(=O)N2CCC2)c1 ZINC000306797015 372068950 /nfs/dbraw/zinc/06/89/50/372068950.db2.gz ADLCQKUPYRRLHC-UHFFFAOYSA-N 0 0 212.274 0.663 10 0 BCAERN CC[C@H]([C@@H](C)O)N1C[C@@H](C)CS1(=O)=O ZINC000306842936 372071798 /nfs/dbraw/zinc/07/17/98/372071798.db2.gz CCNSXMFCQFBYQO-IWSPIJDZSA-N 0 0 221.322 0.427 10 0 BCAERN C[C@@H](Nc1cnc(Cl)cn1)C(N)=O ZINC000306905202 372077816 /nfs/dbraw/zinc/07/78/16/372077816.db2.gz WJWJRJUOPYAUGX-SCSAIBSYSA-N 0 0 200.629 0.416 10 0 BCAERN CSC(C)(C)CN1C[C@@H](O)CC1=O ZINC000229138772 372122592 /nfs/dbraw/zinc/12/25/92/372122592.db2.gz CZTXIFATMVAJAX-ZETCQYMHSA-N 0 0 203.307 0.721 10 0 BCAERN CO[C@H]1COCC[C@@H]1NC(=O)C(C)C ZINC000307260305 372105114 /nfs/dbraw/zinc/10/51/14/372105114.db2.gz SGZKBPSDHLOTHP-IUCAKERBSA-N 0 0 201.266 0.563 10 0 BCAERN O[C@H](C[C@H]1COC[C@@H]1O)C1CCCC1 ZINC000307617527 372132031 /nfs/dbraw/zinc/13/20/31/372132031.db2.gz WEAPWKQGNQXFLL-AXFHLTTASA-N 0 0 200.278 0.935 10 0 BCAERN Clc1nccnc1NCc1nc[nH]n1 ZINC000229262358 372134065 /nfs/dbraw/zinc/13/40/65/372134065.db2.gz MOCJXGFDTIXSBI-UHFFFAOYSA-N 0 0 210.628 0.860 10 0 BCAERN C[C@H]1CN(C2=NC(=O)CS2)CCO1 ZINC000307689286 372138248 /nfs/dbraw/zinc/13/82/48/372138248.db2.gz JZWSLGNGHSLPDB-LURJTMIESA-N 0 0 200.263 0.337 10 0 BCAERN C[C@@H]1CCCN(CCC(N)=S)C1=O ZINC000134069535 372154795 /nfs/dbraw/zinc/15/47/95/372154795.db2.gz AXDVVOCDWZBIAO-SSDOTTSWSA-N 0 0 200.307 0.921 10 0 BCAERN C[C@@H]([C@H](O)C1CCOCC1)S(C)(=O)=O ZINC000229506751 372159597 /nfs/dbraw/zinc/15/95/97/372159597.db2.gz OIOKAVNIWPNFMX-CBAPKCEASA-N 0 0 222.306 0.207 10 0 BCAERN CC1CC(CC(=O)[O-])([NH+]2CCOCC2)C1 ZINC000232832859 372167413 /nfs/dbraw/zinc/16/74/13/372167413.db2.gz JYYSURNKCNYPQS-UHFFFAOYSA-N 0 0 213.277 0.962 10 0 BCAERN N[C@H]1CCC(=O)N(Cc2ccccc2)C1=O ZINC000031992856 372129796 /nfs/dbraw/zinc/12/97/96/372129796.db2.gz AWEWROQPNCANRJ-JTQLQIEISA-N 0 0 218.256 0.663 10 0 BCAERN NC(=O)[C@@H](N)c1cccc(Cl)c1F ZINC000229245150 372131632 /nfs/dbraw/zinc/13/16/32/372131632.db2.gz MSXGBFYLLXEXDK-ZETCQYMHSA-N 0 0 202.616 0.964 10 0 BCAERN NC(=O)c1nn(Cc2ccccc2)cc1N ZINC000229730762 372186428 /nfs/dbraw/zinc/18/64/28/372186428.db2.gz QZVZQKNNBMPKCZ-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN CC[C@@H]1CN(S(C)(=O)=O)CCC1=O ZINC000229748464 372189734 /nfs/dbraw/zinc/18/97/34/372189734.db2.gz JQIZRLOQBKUGPR-SSDOTTSWSA-N 0 0 205.279 0.247 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cccc(OCC(N)=O)c1 ZINC000171054164 372282102 /nfs/dbraw/zinc/28/21/02/372282102.db2.gz NAGZPZINZCZNQA-KWQFWETISA-N 0 0 248.282 0.689 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)C(=O)N[C@H]1C[C@@H]1C ZINC000171062169 372287990 /nfs/dbraw/zinc/28/79/90/372287990.db2.gz JIFUCKSXAGANRV-RCOVLWMOSA-N 0 0 235.287 0.744 10 0 BCAERN CCOC(=O)CN(C)C[C@H](O)COC(C)(C)C ZINC000171147306 372372835 /nfs/dbraw/zinc/37/28/35/372372835.db2.gz LIFULXQCIWYBDK-JTQLQIEISA-N 0 0 247.335 0.657 10 0 BCAERN COCCNC(=O)N1CCS[C@@H](C)C1 ZINC000171409539 372572229 /nfs/dbraw/zinc/57/22/29/372572229.db2.gz MSPDPQGAUNXSNZ-QMMMGPOBSA-N 0 0 218.322 0.780 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@H](C)COC ZINC000171458017 372593668 /nfs/dbraw/zinc/59/36/68/372593668.db2.gz VSONZEBODLCCEN-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN O=C([O-])[C@]1(Cc2cncs2)CC[NH2+]C1 ZINC000140400892 372633078 /nfs/dbraw/zinc/63/30/78/372633078.db2.gz WHDRLGYZJAQRMT-VIFPVBQESA-N 0 0 212.274 0.750 10 0 BCAERN O=C(CN1C(=O)CCC1=O)NCc1ccco1 ZINC000011637588 181955634 /nfs/dbraw/zinc/95/56/34/181955634.db2.gz VYXPPGOEAUTUKV-UHFFFAOYSA-N 0 0 236.227 0.045 10 0 BCAERN C[C@H]1c2ccccc2CCN1S(N)(=O)=O ZINC000171683478 372732752 /nfs/dbraw/zinc/73/27/52/372732752.db2.gz HIPRPJUJYDDKGC-QMMMGPOBSA-N 0 0 226.301 0.809 10 0 BCAERN NCC(=O)c1ccc(Br)nc1 ZINC000039149750 372881360 /nfs/dbraw/zinc/88/13/60/372881360.db2.gz NBHQWOSNOKQWKX-UHFFFAOYSA-N 0 0 215.050 0.986 10 0 BCAERN COC(=O)c1ccccc1NCC(N)=O ZINC000039288746 372932475 /nfs/dbraw/zinc/93/24/75/372932475.db2.gz KSMKTECWPUESRM-UHFFFAOYSA-N 0 0 208.217 0.370 10 0 BCAERN O=C(C[C@H]1CCS(=O)(=O)C1)Nc1cn[nH]c1 ZINC000035251790 182030863 /nfs/dbraw/zinc/03/08/63/182030863.db2.gz WMGYVABMFHDOIV-SSDOTTSWSA-N 0 0 243.288 0.173 10 0 BCAERN O=C([O-])[C@@H]1CSC2(CCOCC2)[NH2+]1 ZINC000039438148 372971505 /nfs/dbraw/zinc/97/15/05/372971505.db2.gz JBSSRIXLYROGNF-LURJTMIESA-N 0 0 203.263 0.283 10 0 BCAERN O=C(Cc1cccc(O)c1)N[C@@H]1CCCNC1=O ZINC000050398065 182042146 /nfs/dbraw/zinc/04/21/46/182042146.db2.gz DRUNEQPWIVAAQJ-LLVKDONJSA-N 0 0 248.282 0.330 10 0 BCAERN CCN(C)C(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000632632225 373045003 /nfs/dbraw/zinc/04/50/03/373045003.db2.gz RWEQPUSADLFYIG-SNVBAGLBSA-N 0 0 229.324 0.321 10 0 BCAERN C[C@H]1C[N@@H+](C2CCOCC2)C[C@@H]1C(=O)[O-] ZINC000068955868 373096360 /nfs/dbraw/zinc/09/63/60/373096360.db2.gz ZLJIKMSMQCEJRS-WPRPVWTQSA-N 0 0 213.277 0.818 10 0 BCAERN C[C@@H]1CN(C)CCN1C(=O)C(F)(F)F ZINC000141949322 373072771 /nfs/dbraw/zinc/07/27/71/373072771.db2.gz RNZNKIBUXVXSII-ZCFIWIBFSA-N 0 0 210.199 0.711 10 0 BCAERN O=C(CN1CN=NC1=O)N1CC[C@H]2CCC[C@@H]21 ZINC000333555318 182073251 /nfs/dbraw/zinc/07/32/51/182073251.db2.gz QRFGQHWDELWHOO-BDAKNGLRSA-N 0 0 236.275 0.385 10 0 BCAERN O=C(N1CC2(C1)CCCCC2)C1(CO)COC1 ZINC000336387954 182080071 /nfs/dbraw/zinc/08/00/71/182080071.db2.gz NZONVFYFANGYLN-UHFFFAOYSA-N 0 0 239.315 0.788 10 0 BCAERN CC[C@H](C(N)=S)N1CCCS1(=O)=O ZINC000040365698 373209877 /nfs/dbraw/zinc/20/98/77/373209877.db2.gz ADMPHGUXTKAUEN-ZCFIWIBFSA-N 0 0 222.335 0.087 10 0 BCAERN NC(=O)N[C@H](C(N)=S)C1CCCCC1 ZINC000040362261 373207814 /nfs/dbraw/zinc/20/78/14/373207814.db2.gz JGOWDYCRFNFPKL-ZETCQYMHSA-N 0 0 215.322 0.890 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)NCC(F)F ZINC000633060514 373274769 /nfs/dbraw/zinc/27/47/69/373274769.db2.gz UCUQXALTHGJXLD-RNFRBKRXSA-N 0 0 222.235 0.806 10 0 BCAERN O=C(NC1(CO)CCCC1)[C@H]1CSCN1 ZINC000053071998 182091156 /nfs/dbraw/zinc/09/11/56/182091156.db2.gz DRSABSGYMMWTRK-MRVPVSSYSA-N 0 0 230.333 0.070 10 0 BCAERN N[C@@](C(=O)[O-])([C@H]1CCCC[NH2+]1)C(F)(F)F ZINC000069548590 373454329 /nfs/dbraw/zinc/45/43/29/373454329.db2.gz DIJSVONTYUGKSS-IYSWYEEDSA-N 0 0 226.198 0.473 10 0 BCAERN COC(=O)[C@H](N)Cc1cc(OC)cc(OC)c1 ZINC000069554722 373457823 /nfs/dbraw/zinc/45/78/23/373457823.db2.gz PRSDPKKJAHFKGK-LLVKDONJSA-N 0 0 239.271 0.747 10 0 BCAERN COC(=O)[C@@H](N)Cc1cccc(OC)c1OC ZINC000069554678 373458499 /nfs/dbraw/zinc/45/84/99/373458499.db2.gz FYVLPJMHHIXKFU-VIFPVBQESA-N 0 0 239.271 0.747 10 0 BCAERN O=C(NCC1CCC1)N[C@@H]1CCCNC1=O ZINC000336475663 182143172 /nfs/dbraw/zinc/14/31/72/182143172.db2.gz AMDVHBRQAYMLPT-SECBINFHSA-N 0 0 225.292 0.364 10 0 BCAERN Cc1nn(CCS(C)(=O)=O)c(N)c1C ZINC000069684277 373593962 /nfs/dbraw/zinc/59/39/62/373593962.db2.gz RMZMPUUGTLOISD-UHFFFAOYSA-N 0 0 217.294 0.127 10 0 BCAERN Nc1cc(Br)cnc1OCCO ZINC000040713952 373618759 /nfs/dbraw/zinc/61/87/59/373618759.db2.gz MATRSDBIAZCKRO-UHFFFAOYSA-N 0 0 233.065 0.797 10 0 BCAERN CCNC(=O)[C@@H](C)n1cc(Cl)c(N)n1 ZINC000069759662 373720837 /nfs/dbraw/zinc/72/08/37/373720837.db2.gz OUBJVTRUWCUJQS-RXMQYKEDSA-N 0 0 216.672 0.816 10 0 BCAERN Cc1conc1C(=O)NC1CC(CO)C1 ZINC000633654405 373663071 /nfs/dbraw/zinc/66/30/71/373663071.db2.gz OSQHOIFLGAQKNI-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN CCOC(C)(C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000633690288 373689658 /nfs/dbraw/zinc/68/96/58/373689658.db2.gz CSGGLXSUXIGMNB-IUCAKERBSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(NCCC1CCOCC1)c1nnc[nH]1 ZINC000309517703 182158669 /nfs/dbraw/zinc/15/86/69/182158669.db2.gz ZDJTYGNYFZYQCD-UHFFFAOYSA-N 0 0 224.264 0.351 10 0 BCAERN Nc1nn([C@H]2CCS(=O)(=O)C2)cc1Cl ZINC000069759594 373719249 /nfs/dbraw/zinc/71/92/49/373719249.db2.gz GOTBYKYVIHUBEP-YFKPBYRVSA-N 0 0 235.696 0.478 10 0 BCAERN CO[C@@H](C(=O)N1CC[C@@H](O)C[C@H]1C)C1CC1 ZINC000633870621 373827776 /nfs/dbraw/zinc/82/77/76/373827776.db2.gz LOLKAAGZWYDBNA-FBIMIBRVSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC[C@@H](O)C(F)F ZINC000634001370 373886510 /nfs/dbraw/zinc/88/65/10/373886510.db2.gz IVIFECGLPIFTPL-PRJMDXOYSA-N 0 0 237.246 0.544 10 0 BCAERN O=C(NCCO)C(Cl)(Cl)Cl ZINC000005113604 182188596 /nfs/dbraw/zinc/18/85/96/182188596.db2.gz GJVFAYCXTCDHML-UHFFFAOYSA-N 0 0 206.456 0.465 10 0 BCAERN CC(=O)CCC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000633927877 373850579 /nfs/dbraw/zinc/85/05/79/373850579.db2.gz IRYBFZXHHIWLSA-NSHDSACASA-N 0 0 242.319 0.145 10 0 BCAERN O=C(NCCO)c1cc(=O)c2ccccc2o1 ZINC000035100953 182191618 /nfs/dbraw/zinc/19/16/18/182191618.db2.gz SSJVFGOSZJKWMT-UHFFFAOYSA-N 0 0 233.223 0.515 10 0 BCAERN O=C(NCCO)c1ccc2c(c1)CCCN2 ZINC000036984434 182193252 /nfs/dbraw/zinc/19/32/52/182193252.db2.gz ITOAHOZFFMXASS-UHFFFAOYSA-N 0 0 220.272 0.767 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2ccc(=O)[nH]n2)O1 ZINC000188215328 205825570 /nfs/dbraw/zinc/82/55/70/205825570.db2.gz STCMAMCLSFOMBJ-NKWVEPMBSA-N 0 0 223.232 0.688 10 0 BCAERN O=C(NCCO[N+](=O)[O-])c1ccccn1 ZINC000034405266 182197352 /nfs/dbraw/zinc/19/73/52/182197352.db2.gz NDZXYPRJYWPCGN-UHFFFAOYSA-N 0 0 211.177 0.020 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@H]1CSCN1 ZINC000038096863 182201538 /nfs/dbraw/zinc/20/15/38/182201538.db2.gz JCWQTIBALQBHDI-RKDXNWHRSA-N 0 0 230.333 0.334 10 0 BCAERN CCC[C@@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000069898942 373973991 /nfs/dbraw/zinc/97/39/91/373973991.db2.gz IVGUHKQPPYEPAD-HTQZYQBOSA-N 0 0 207.295 0.623 10 0 BCAERN CC[C@]1(C)C[C@](O)(C(=O)OC)CCO1 ZINC000069898245 373974129 /nfs/dbraw/zinc/97/41/29/373974129.db2.gz JFMOIFULJAZGCA-ZJUUUORDSA-N 0 0 202.250 0.870 10 0 BCAERN CCC[C@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000069898944 373974335 /nfs/dbraw/zinc/97/43/35/373974335.db2.gz IVGUHKQPPYEPAD-JGVFFNPUSA-N 0 0 207.295 0.623 10 0 BCAERN O=C(NCCc1c[nH]cn1)c1ccccn1 ZINC000039118944 182211587 /nfs/dbraw/zinc/21/15/87/182211587.db2.gz YZQYDORFRUFWIK-UHFFFAOYSA-N 0 0 216.244 0.777 10 0 BCAERN CSCC(=O)NC1CCC(=O)CC1 ZINC000069983354 374102980 /nfs/dbraw/zinc/10/29/80/374102980.db2.gz OGCDXZNSBJECQV-UHFFFAOYSA-N 0 0 201.291 0.977 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)C1=COCCO1 ZINC000084226378 182240733 /nfs/dbraw/zinc/24/07/33/182240733.db2.gz STFOQZTZLNBFOE-BDAKNGLRSA-N 0 0 227.260 0.152 10 0 BCAERN O=C(NC[C@H]1CCCOC1)c1cccc[n+]1[O-] ZINC000048747044 182241112 /nfs/dbraw/zinc/24/11/12/182241112.db2.gz IEJLIRUNFLPKQT-SNVBAGLBSA-N 0 0 236.271 0.476 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccn[nH]1 ZINC000084225541 182243231 /nfs/dbraw/zinc/24/32/31/182243231.db2.gz LYTBBUUXQWFTFO-VXNVDRBHSA-N 0 0 209.249 0.301 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1ccncn1 ZINC000275154950 182237381 /nfs/dbraw/zinc/23/73/81/182237381.db2.gz OYNHEEOWFPBLQM-MWLCHTKSSA-N 0 0 235.287 0.758 10 0 BCAERN CC(C)[C@@H](C(N)=S)N1CCCS1(=O)=O ZINC000070665664 374173380 /nfs/dbraw/zinc/17/33/80/374173380.db2.gz ZZSNPMVXSBNRJC-ZETCQYMHSA-N 0 0 236.362 0.333 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1cnsn1 ZINC000082992284 182238053 /nfs/dbraw/zinc/23/80/53/182238053.db2.gz AULXNBUGZXTHLS-VXNVDRBHSA-N 0 0 241.316 0.819 10 0 BCAERN O=C(NCc1cc[nH]n1)[C@H]1CC(F)(F)CN1 ZINC000335065966 182248669 /nfs/dbraw/zinc/24/86/69/182248669.db2.gz OJCGPIGWQJYHMX-SSDOTTSWSA-N 0 0 230.218 0.023 10 0 BCAERN O=S1(=O)CC[C@](O)(CCC(F)(F)F)C1 ZINC000070917020 374230187 /nfs/dbraw/zinc/23/01/87/374230187.db2.gz SSXSRYGTLUPAGU-ZCFIWIBFSA-N 0 0 232.223 0.879 10 0 BCAERN O=C(NCc1cccnc1)c1ccc(=O)[nH]c1 ZINC000020298550 182261102 /nfs/dbraw/zinc/26/11/02/182261102.db2.gz ADXMHAYDQMCWQD-UHFFFAOYSA-N 0 0 229.239 0.700 10 0 BCAERN COCCCCCSC[C@H](O)CO ZINC000177407796 206007423 /nfs/dbraw/zinc/00/74/23/206007423.db2.gz QTKHGBGHHOPZPR-SECBINFHSA-N 0 0 208.323 0.890 10 0 BCAERN O=C(N[C@@H]1CCCCC[C@@H]1O)[C@H]1CCCO1 ZINC000166377898 182292195 /nfs/dbraw/zinc/29/21/95/182292195.db2.gz DIEHNVSHYIIJKM-OUAUKWLOSA-N 0 0 227.304 0.975 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cnc[nH]1 ZINC000084377464 182294166 /nfs/dbraw/zinc/29/41/66/182294166.db2.gz ONNHXJYKFDSQIP-APPZFPTMSA-N 0 0 209.249 0.443 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccn[nH]1 ZINC000051996977 182294239 /nfs/dbraw/zinc/29/42/39/182294239.db2.gz FQUDLSOBLMORPT-APPZFPTMSA-N 0 0 209.249 0.443 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1C[C@H]2CCC[C@H]21 ZINC000337702165 182304083 /nfs/dbraw/zinc/30/40/83/182304083.db2.gz XKMBWQOYCGAFOB-OPRDCNLKSA-N 0 0 210.277 0.969 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)C1CCC1 ZINC000112651862 182313873 /nfs/dbraw/zinc/31/38/73/182313873.db2.gz YICWMQRFZRSOEL-SECBINFHSA-N 0 0 220.276 0.509 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)C1CC=CC1 ZINC000151892835 182314657 /nfs/dbraw/zinc/31/46/57/182314657.db2.gz ZINWROPXGSBRIE-SNVBAGLBSA-N 0 0 232.287 0.675 10 0 BCAERN O=C(N[C@H]1CC(=O)NC1=O)c1ccccc1 ZINC000082258391 182326326 /nfs/dbraw/zinc/32/63/26/182326326.db2.gz YXRORANDLJEXTG-QMMMGPOBSA-N 0 0 218.212 0.672 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1cccnc1 ZINC000082278906 182343138 /nfs/dbraw/zinc/34/31/38/182343138.db2.gz OFVSFGTWUFCGIP-JTQLQIEISA-N 0 0 243.270 0.418 10 0 BCAERN O=C([O-])CCC[NH2+]CC(=O)N1CCCCCC1 ZINC000035415585 182441029 /nfs/dbraw/zinc/44/10/29/182441029.db2.gz MPOMHEFVHHLJPV-UHFFFAOYSA-N 0 0 242.319 0.843 10 0 BCAERN O=C([O-])C1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000037690756 182429363 /nfs/dbraw/zinc/42/93/63/182429363.db2.gz SUWYVOVESWWKBB-NXEZZACHSA-N 0 0 213.277 0.696 10 0 BCAERN O=C([O-])CC[NH2+]C[C@H](O)c1ccccc1 ZINC000035102029 182447017 /nfs/dbraw/zinc/44/70/17/182447017.db2.gz WXFVNAUECNDWMR-JTQLQIEISA-N 0 0 209.245 0.784 10 0 BCAERN O=C([O-])C[N@@H+]1CCCN(C/C=C/Cl)CC1 ZINC000061146511 182461996 /nfs/dbraw/zinc/46/19/96/182461996.db2.gz QAQSQDZCWVUVBV-HNQUOIGGSA-N 0 0 232.711 0.831 10 0 BCAERN O=C([O-])C[NH2+]C[C@@H]1Cc2ccccc2O1 ZINC000038009921 182466798 /nfs/dbraw/zinc/46/67/98/182466798.db2.gz OJJIUOFOABFNIZ-VIFPVBQESA-N 0 0 207.229 0.664 10 0 BCAERN CCNS(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000306495660 170134603 /nfs/dbraw/zinc/13/46/03/170134603.db2.gz QKTRIKOHDKVTTQ-YUMQZZPRSA-N 0 0 204.295 0.325 10 0 BCAERN O=C([O-])[C@@H]1CC(=O)N(CC[NH+]2CCCC2)C1 ZINC000038409957 182506919 /nfs/dbraw/zinc/50/69/19/182506919.db2.gz FMPRHAJDAAZPAS-SECBINFHSA-N 0 0 226.276 0.015 10 0 BCAERN O=C([O-])[C@H]1CSCN1C(=O)C[C@@H]1CCC[NH2+]1 ZINC000042170562 182543196 /nfs/dbraw/zinc/54/31/96/182543196.db2.gz VAQWUKSKTRLKDZ-JGVFFNPUSA-N 0 0 244.316 0.115 10 0 BCAERN O=C([C@@H]1CC=CCC1)N1CCO[C@H](CO)C1 ZINC000088093211 182614163 /nfs/dbraw/zinc/61/41/63/182614163.db2.gz IMYYUIMVHVYNBF-MNOVXSKESA-N 0 0 225.288 0.562 10 0 BCAERN O=C(c1ccc(F)cc1)N(CCO)CCO ZINC000037976351 182660242 /nfs/dbraw/zinc/66/02/42/182660242.db2.gz LUYDMHGHVWUCEH-UHFFFAOYSA-N 0 0 227.235 0.253 10 0 BCAERN O=C(c1ccnnc1)N1CCC[C@H](O)C1 ZINC000150929486 182690791 /nfs/dbraw/zinc/69/07/91/182690791.db2.gz FRSAPNYLHBFFKA-VIFPVBQESA-N 0 0 207.233 0.074 10 0 BCAERN O=C(c1cncnc1)N1CCC[C@@H](CO)C1 ZINC000230883264 182701651 /nfs/dbraw/zinc/70/16/51/182701651.db2.gz MRIKLPSQIGAAEG-SECBINFHSA-N 0 0 221.260 0.321 10 0 BCAERN O=C1C(=O)N(CCO)c2ccc(Cl)cc21 ZINC000019966897 182713305 /nfs/dbraw/zinc/71/33/05/182713305.db2.gz YHJBMYMUFZYJOG-UHFFFAOYSA-N 0 0 225.631 0.862 10 0 BCAERN O=C1CN([C@@H]2CCc3ccccc3C2)CC(=O)N1 ZINC000104277806 182763678 /nfs/dbraw/zinc/76/36/78/182763678.db2.gz LJZOANYAKCHFID-GFCCVEGCSA-N 0 0 244.294 0.502 10 0 BCAERN O=C(NCCC1=CCCC1)[C@H]1CNC(=O)C1 ZINC000131180703 182773495 /nfs/dbraw/zinc/77/34/95/182773495.db2.gz WCXWXGROJCLSKJ-SNVBAGLBSA-N 0 0 222.288 0.739 10 0 BCAERN O=C(Nc1cc(F)ccc1O)[C@H]1CNC(=O)C1 ZINC000178327298 182772966 /nfs/dbraw/zinc/77/29/66/182772966.db2.gz XMMVZPBRUGXANC-ZCFIWIBFSA-N 0 0 238.218 0.606 10 0 BCAERN O=C1Cn2c(nc3ccccc3c2=O)CN1 ZINC000038351017 182789169 /nfs/dbraw/zinc/78/91/69/182789169.db2.gz XCGAFKFEQBESQR-UHFFFAOYSA-N 0 0 215.212 0.026 10 0 BCAERN O=C1C[C@@H](CO)CN1Cc1cccnc1 ZINC000011893289 182774761 /nfs/dbraw/zinc/77/47/61/182774761.db2.gz JKOXCDYRSMEFIQ-SNVBAGLBSA-N 0 0 206.245 0.422 10 0 BCAERN O=C1N[C@H](c2ccncc2)Nc2nccnc21 ZINC000026466133 182821398 /nfs/dbraw/zinc/82/13/98/182821398.db2.gz YCSYMJQLZCMJLU-SECBINFHSA-N 0 0 227.227 0.726 10 0 BCAERN O=C1NC2(CCCCC2)C(=O)N1CCN1CC1 ZINC000005133685 182796789 /nfs/dbraw/zinc/79/67/89/182796789.db2.gz YXDMBBDFYLRLKK-UHFFFAOYSA-N 0 0 237.303 0.557 10 0 BCAERN O=C1NCCN[C@@H]1c1c(F)cccc1F ZINC000051924823 182804685 /nfs/dbraw/zinc/80/46/85/182804685.db2.gz CRAJDNUKSSBBDI-SECBINFHSA-N 0 0 212.199 0.725 10 0 BCAERN O=C1NCCN[C@@H]1Cc1cccc(F)c1 ZINC000071510991 182805020 /nfs/dbraw/zinc/80/50/20/182805020.db2.gz YECRMAQBEIWPKB-SNVBAGLBSA-N 0 0 208.236 0.456 10 0 BCAERN O=C1OCC[C@H]1N[C@@H](CO)c1ccccc1 ZINC000182895196 182832508 /nfs/dbraw/zinc/83/25/08/182832508.db2.gz QMJOLUPPLYJSKF-MNOVXSKESA-N 0 0 221.256 0.625 10 0 BCAERN O=S(=O)(CCCO)N1CCCCC1 ZINC000019780374 182889123 /nfs/dbraw/zinc/88/91/23/182889123.db2.gz JGLTUUOMHNYOBB-UHFFFAOYSA-N 0 0 207.295 0.185 10 0 BCAERN O=S(=O)(Cc1ccc(F)cc1)C[C@H](O)CO ZINC000177674206 182890860 /nfs/dbraw/zinc/89/08/60/182890860.db2.gz PVIARWCEARRPMB-SNVBAGLBSA-N 0 0 248.275 0.094 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1CCCCO1)C(C)C ZINC000178716139 134310650 /nfs/dbraw/zinc/31/06/50/134310650.db2.gz DQNLHTVFQOLVHC-NXEZZACHSA-N 0 0 242.319 0.442 10 0 BCAERN O=S1(=O)CCC[C@H]1c1ccc[n+]([O-])c1 ZINC000068590486 182910067 /nfs/dbraw/zinc/91/00/67/182910067.db2.gz OIAXKLZGTPQDAY-VIFPVBQESA-N 0 0 213.258 0.570 10 0 BCAERN O=S1(=O)C[C@@H](O)[C@H](Nc2cccc(F)c2)C1 ZINC000037491459 182914016 /nfs/dbraw/zinc/91/40/16/182914016.db2.gz SSRGODWYILMOTJ-NXEZZACHSA-N 0 0 245.275 0.396 10 0 BCAERN O=c1nc(N2CCCC2)nc2[nH]snc1-2 ZINC000045921563 182971134 /nfs/dbraw/zinc/97/11/34/182971134.db2.gz NTXZHSNTHMBUFW-UHFFFAOYSA-N 0 0 223.261 0.375 10 0 BCAERN O=c1[nH]nc(OCCO)c2ccccc12 ZINC000017138811 182981979 /nfs/dbraw/zinc/98/19/79/182981979.db2.gz VFDSNWCRVWJTQL-UHFFFAOYSA-N 0 0 206.201 0.294 10 0 BCAERN O=c1ccc(CNc2nncs2)c[nH]1 ZINC000083345341 183000120 /nfs/dbraw/zinc/00/01/20/183000120.db2.gz AVXZFIXBUXTVLS-UHFFFAOYSA-N 0 0 208.246 0.839 10 0 BCAERN O=c1ccn(Cc2ccc(Cl)nc2)c(=O)[nH]1 ZINC000034956722 183003501 /nfs/dbraw/zinc/00/35/01/183003501.db2.gz VBOKIVNYPDYZSJ-UHFFFAOYSA-N 0 0 237.646 0.633 10 0 BCAERN O=c1ccn(CCCCCCO)c(=O)[nH]1 ZINC000040566862 183003582 /nfs/dbraw/zinc/00/35/82/183003582.db2.gz VYPJVFKGQPWPFA-UHFFFAOYSA-N 0 0 212.249 0.089 10 0 BCAERN O=c1ccn(Cc2nnn[n-]2)c2ccc(F)cc12 ZINC000040175739 183003965 /nfs/dbraw/zinc/00/39/65/183003965.db2.gz NQAAIYXHUWQZCD-UHFFFAOYSA-N 0 0 245.217 0.702 10 0 BCAERN O=c1n(CCCCCO)nc2cnccn21 ZINC000085438951 183008517 /nfs/dbraw/zinc/00/85/17/183008517.db2.gz ZEWSDVAGVFIFFC-UHFFFAOYSA-N 0 0 222.248 0.054 10 0 BCAERN O=c1ncn2c(c1Br)OCCC2 ZINC000082346452 183011747 /nfs/dbraw/zinc/01/17/47/183011747.db2.gz YPEVRADLIXIGRP-UHFFFAOYSA-N 0 0 231.049 0.788 10 0 BCAERN O=c1nc2occn2c(=O)n1-c1ccccc1 ZINC000003607387 183011860 /nfs/dbraw/zinc/01/18/60/183011860.db2.gz ZTPYWDWVXAPMIP-UHFFFAOYSA-N 0 0 229.195 0.438 10 0 BCAERN OC1(CCC2OCCO2)CCOCC1 ZINC000095704570 183015914 /nfs/dbraw/zinc/01/59/14/183015914.db2.gz OWCZRXKVBDSUNG-UHFFFAOYSA-N 0 0 202.250 0.681 10 0 BCAERN O=C1NCCC[C@@H]1Nc1cncc2nncn21 ZINC000330266555 183024993 /nfs/dbraw/zinc/02/49/93/183024993.db2.gz AFQRMEYEZICIGU-ZETCQYMHSA-N 0 0 232.247 0.655 10 0 BCAERN OCC[C@@H](O)c1cccc2c1OCCO2 ZINC000095078821 183091224 /nfs/dbraw/zinc/09/12/24/183091224.db2.gz LRNCYLWKEFCNPE-SECBINFHSA-N 0 0 210.229 0.874 10 0 BCAERN OCC[C@@H]1CCN(Cc2csnn2)C1 ZINC000336683546 183094270 /nfs/dbraw/zinc/09/42/70/183094270.db2.gz JCQMPANIOUAVJS-QMMMGPOBSA-N 0 0 213.306 0.742 10 0 BCAERN OC[C@@H](O)COC(C(F)(F)F)C(F)(F)F ZINC000098210566 183112620 /nfs/dbraw/zinc/11/26/20/183112620.db2.gz XKQDDTMWTVFHNI-GSVOUGTGSA-N 0 0 242.115 0.849 10 0 BCAERN OC[C@@H](O)c1ccc2c(c1)OCCCO2 ZINC000071512101 183114739 /nfs/dbraw/zinc/11/47/39/183114739.db2.gz OZAPNCISHZOKNW-SECBINFHSA-N 0 0 210.229 0.874 10 0 BCAERN CCCC[C@H](NC(=O)[C@@H]1C[NH2+]C[C@@H]1C)C(=O)[O-] ZINC000104220716 169010874 /nfs/dbraw/zinc/01/08/74/169010874.db2.gz PBGOHPCPPBPPQI-AEJSXWLSSA-N 0 0 242.319 0.602 10 0 BCAERN OCCn1ncc2c1CN(c1ccncc1F)C2 ZINC000067689079 183103493 /nfs/dbraw/zinc/10/34/93/183103493.db2.gz YECRUHKRHHHDNA-UHFFFAOYSA-N 0 0 248.261 0.930 10 0 BCAERN OC[C@@H](O)CNc1cc(F)cc(F)c1 ZINC000037881535 183110769 /nfs/dbraw/zinc/11/07/69/183110769.db2.gz XMQQMJSECVZMNT-VIFPVBQESA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@H](O)CNc1ccc2c(c1)OCCO2 ZINC000049819928 183143911 /nfs/dbraw/zinc/14/39/11/183143911.db2.gz RIIKHPRRLMENLQ-SECBINFHSA-N 0 0 225.244 0.223 10 0 BCAERN OC[C@@H]1CN(CCc2cccnc2)CCO1 ZINC000086831664 183125911 /nfs/dbraw/zinc/12/59/11/183125911.db2.gz QHCWNLLXKZYAFP-LBPRGKRZSA-N 0 0 222.288 0.317 10 0 BCAERN OC[C@@H]1CN(Cc2ccc3c(c2)CCO3)CCO1 ZINC000267617528 183128052 /nfs/dbraw/zinc/12/80/52/183128052.db2.gz MCUDZUQWNLNVFU-ZDUSSCGKSA-N 0 0 249.310 0.815 10 0 BCAERN OC[C@H](O)CSc1ncc(F)cn1 ZINC000158647295 183144564 /nfs/dbraw/zinc/14/45/64/183144564.db2.gz HGDOOEVFBZPBDY-LURJTMIESA-N 0 0 204.226 0.061 10 0 BCAERN CCCCn1nc(C(=O)N(C)OC)ccc1=O ZINC000069536724 169038119 /nfs/dbraw/zinc/03/81/19/169038119.db2.gz MKTGJTQSEHWOMR-UHFFFAOYSA-N 0 0 239.275 0.677 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cc(F)cc(F)c1 ZINC000273372833 183156708 /nfs/dbraw/zinc/15/67/08/183156708.db2.gz FNAOORZMNYCJDU-NEPJUHHUSA-N 0 0 243.253 0.892 10 0 BCAERN OCc1ccnc(NC[C@H]2CCC[C@H]2O)n1 ZINC000309664131 183169234 /nfs/dbraw/zinc/16/92/34/183169234.db2.gz ZPIQPMCRZYZKDH-PSASIEDQSA-N 0 0 223.276 0.542 10 0 BCAERN CCCN(CC(=O)OCC)[C@H](C)C(=O)OC ZINC000050052189 169101897 /nfs/dbraw/zinc/10/18/97/169101897.db2.gz MHWJUZZCUDRXOU-SECBINFHSA-N 0 0 231.292 0.823 10 0 BCAERN CCCN(CC(=O)N(C)C)c1ncc(N)cn1 ZINC000042421102 169092839 /nfs/dbraw/zinc/09/28/39/169092839.db2.gz LXAHPKMUHGLLRI-UHFFFAOYSA-N 0 0 237.307 0.363 10 0 BCAERN O[C@H]1CCN(Cc2nc(-c3ccncc3)no2)C1 ZINC000070458588 183240143 /nfs/dbraw/zinc/24/01/43/183240143.db2.gz SBQPTTAIQVURDM-JTQLQIEISA-N 0 0 246.270 0.698 10 0 BCAERN O[C@]1(c2cn[nH]n2)CCN(c2ccccn2)C1 ZINC000284388582 183251815 /nfs/dbraw/zinc/25/18/15/183251815.db2.gz ABZGAXYMAIXGPC-LLVKDONJSA-N 0 0 231.259 0.298 10 0 BCAERN Oc1ccc2c(c1)OC[C@H]2NCc1nc[nH]n1 ZINC000037919359 183281741 /nfs/dbraw/zinc/28/17/41/183281741.db2.gz VGMPDWQFHHCQOZ-SECBINFHSA-N 0 0 232.243 0.734 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCC[C@@H]1CO ZINC000225840767 259593828 /nfs/dbraw/zinc/59/38/28/259593828.db2.gz KWEPYQXFONKJFD-DBIOUOCHSA-N 0 0 227.304 0.689 10 0 BCAERN CCC[NH+]1CCC(NC(=O)CCC(=O)[O-])CC1 ZINC000037792329 169187814 /nfs/dbraw/zinc/18/78/14/169187814.db2.gz NDQIPPBDOSOMNL-UHFFFAOYSA-N 0 0 242.319 0.842 10 0 BCAERN c1cc(-c2noc([C@@H]3COCCN3)n2)ccn1 ZINC000083075110 183332704 /nfs/dbraw/zinc/33/27/04/183332704.db2.gz XAPWAMNYFIXFMR-VIFPVBQESA-N 0 0 232.243 0.793 10 0 BCAERN CCCNC(=O)CNC(=O)c1cccc(N)c1C ZINC000036780711 169226376 /nfs/dbraw/zinc/22/63/76/169226376.db2.gz HULUDZUQKGQKOU-UHFFFAOYSA-N 0 0 249.314 0.833 10 0 BCAERN CCCNC(=O)CNCc1ccnc(C)n1 ZINC000038038058 169227724 /nfs/dbraw/zinc/22/77/24/169227724.db2.gz KIILJPQXNJDLHY-UHFFFAOYSA-N 0 0 222.292 0.401 10 0 BCAERN CCCNC(=O)CN[C@H](CC(C)C)C(=O)OC ZINC000049825503 169229752 /nfs/dbraw/zinc/22/97/52/169229752.db2.gz ZTABYRWYLMAVCF-SNVBAGLBSA-N 0 0 244.335 0.690 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@](C)([NH3+])C1CC1 ZINC000037799376 169218108 /nfs/dbraw/zinc/21/81/08/169218108.db2.gz WENDCLJBPXUODD-LBPRGKRZSA-N 0 0 241.335 0.098 10 0 BCAERN CCCNC(=O)C[N@H+](CC)CCC(=O)[O-] ZINC000038024791 169219804 /nfs/dbraw/zinc/21/98/04/169219804.db2.gz RLNBBMNKSZUZQN-UHFFFAOYSA-N 0 0 216.281 0.309 10 0 BCAERN CCCNC(=S)NCCc1c[nH]cn1 ZINC000013741787 169254403 /nfs/dbraw/zinc/25/44/03/169254403.db2.gz XIIWYFWSFFWXNS-UHFFFAOYSA-N 0 0 212.322 0.826 10 0 BCAERN CCCNC(=O)N(CCC)CC(=O)OC ZINC000042248640 169234525 /nfs/dbraw/zinc/23/45/25/169234525.db2.gz YRWTWXVOZQYKIU-UHFFFAOYSA-N 0 0 216.281 0.991 10 0 BCAERN CCCNC(=O)N1CCC[C@H](O)[C@H]1C ZINC000307081160 169235350 /nfs/dbraw/zinc/23/53/50/169235350.db2.gz STDWGQCPDPXSIV-BDAKNGLRSA-N 0 0 200.282 0.951 10 0 BCAERN CCCNC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000135275541 169238727 /nfs/dbraw/zinc/23/87/27/169238727.db2.gz YQMSDFSPRUYTKI-SSDOTTSWSA-N 0 0 218.278 0.006 10 0 BCAERN CCCNC(=O)[C@@H](C)[NH2+][C@H](CCC)C(=O)[O-] ZINC000036840011 169242872 /nfs/dbraw/zinc/24/28/72/169242872.db2.gz GFLDOTMANWQOHN-RKDXNWHRSA-N 0 0 230.308 0.744 10 0 BCAERN CCCNC(=O)c1ccc(=O)n(CCC)n1 ZINC000011781962 169251702 /nfs/dbraw/zinc/25/17/02/169251702.db2.gz BWSCDNWXMULOAR-UHFFFAOYSA-N 0 0 223.276 0.793 10 0 BCAERN c1nnc([C@@H]2COCCN2)n1-c1ccccc1 ZINC000076136963 183386822 /nfs/dbraw/zinc/38/68/22/183386822.db2.gz YHMVXQUBJIWEJF-NSHDSACASA-N 0 0 230.271 0.928 10 0 BCAERN c1nnnn1-c1ccccc1N[C@H]1CCOC1 ZINC000104062234 183386832 /nfs/dbraw/zinc/38/68/32/183386832.db2.gz YERWZPNHCULKQZ-VIFPVBQESA-N 0 0 231.259 0.863 10 0 BCAERN CCC[NH2+][C@H](COCC1CCOCC1)C(=O)[O-] ZINC000052170228 169288771 /nfs/dbraw/zinc/28/87/71/169288771.db2.gz JRHYLVATDSHGEX-LLVKDONJSA-N 0 0 245.319 0.882 10 0 BCAERN CCCNS(=O)(=O)c1ccc(O)c(N)c1 ZINC000020010163 169272983 /nfs/dbraw/zinc/27/29/83/169272983.db2.gz KFOSMSXIXQOXJI-UHFFFAOYSA-N 0 0 230.289 0.663 10 0 BCAERN CCCOCCOC[C@@H](NC(C)C)C(=O)OC ZINC000104230228 169309696 /nfs/dbraw/zinc/30/96/96/169309696.db2.gz XUFFVRRJDIYYNP-LLVKDONJSA-N 0 0 247.335 0.969 10 0 BCAERN CCCO[C@]1(C)NC(=O)C(C(N)=O)=C1C ZINC000027314657 169313014 /nfs/dbraw/zinc/31/30/14/169313014.db2.gz KZCSFMQHLYKRSY-JTQLQIEISA-N 0 0 212.249 0.061 10 0 BCAERN CCCS(=O)(=O)N1CCCC[C@H]1CO ZINC000032014003 169330641 /nfs/dbraw/zinc/33/06/41/169330641.db2.gz XHDVYSBLCOPQRR-VIFPVBQESA-N 0 0 221.322 0.573 10 0 BCAERN CCCS(=O)(=O)c1cnc(N)nc1 ZINC000071494425 169335146 /nfs/dbraw/zinc/33/51/46/169335146.db2.gz BIWKNPGDWCKYOS-UHFFFAOYSA-N 0 0 201.251 0.243 10 0 BCAERN CCCS(=O)(=O)c1ccc(N)cn1 ZINC000019510953 169335342 /nfs/dbraw/zinc/33/53/42/169335342.db2.gz HJAKKFUDDPHVDZ-UHFFFAOYSA-N 0 0 200.263 0.848 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@H](C)NCC(=O)OC ZINC000034939925 169368190 /nfs/dbraw/zinc/36/81/90/169368190.db2.gz OEFNPVJNELPFBF-BDAKNGLRSA-N 0 0 230.308 0.442 10 0 BCAERN CCC[C@@H](NC(=O)N[C@@H]1CC[N@H+](C)C1)C(=O)[O-] ZINC000042549871 169397292 /nfs/dbraw/zinc/39/72/92/169397292.db2.gz CPJAISWBRXPEKM-RKDXNWHRSA-N 0 0 243.307 0.243 10 0 BCAERN COCCOCC(=O)N1CCS[C@@H](C)C1 ZINC000221543290 134324953 /nfs/dbraw/zinc/32/49/53/134324953.db2.gz CHQKPJIVFAJJLT-VIFPVBQESA-N 0 0 233.333 0.613 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@H]1CNN ZINC000019171668 166649154 /nfs/dbraw/zinc/64/91/54/166649154.db2.gz IMLOLZOKRXPPPN-QMMMGPOBSA-N 0 0 215.297 0.849 10 0 BCAERN CCC[C@@](C)(O)CNC(=O)[C@]1(OC)CCOC1 ZINC000356310758 169457153 /nfs/dbraw/zinc/45/71/53/169457153.db2.gz ZQEMMKQIEPSYRN-NEPJUHHUSA-N 0 0 245.319 0.459 10 0 BCAERN CCC[C@@]1(C(=O)N[C@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062858421 169460091 /nfs/dbraw/zinc/46/00/91/169460091.db2.gz RGDFZHOFEJOBIT-BXKDBHETSA-N 0 0 242.319 0.746 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2CNC(=O)[C@@H]2C1 ZINC000095627281 166656455 /nfs/dbraw/zinc/65/64/55/166656455.db2.gz BQFMMOCNINXPIC-HTQZYQBOSA-N 0 0 226.276 0.599 10 0 BCAERN CC(C)(C)OC(=O)NCC1OCCO1 ZINC000039093167 166660879 /nfs/dbraw/zinc/66/08/79/166660879.db2.gz FWGWSCUXRJUKFA-UHFFFAOYSA-N 0 0 203.238 0.884 10 0 BCAERN CC(C)(C)OC(=O)NCCc1nc(N)n[nH]1 ZINC000238151527 166661394 /nfs/dbraw/zinc/66/13/94/166661394.db2.gz JRSWXUURIQWNGD-UHFFFAOYSA-N 0 0 227.268 0.454 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@H]1O ZINC000039094006 166667401 /nfs/dbraw/zinc/66/74/01/166667401.db2.gz IQDUIALODRSDLZ-CSMHCCOUSA-N 0 0 217.265 0.395 10 0 BCAERN CCC[C@]1(C(=O)N[C@@H](C)CC(=O)[O-])CC[NH2+]C1 ZINC000062898240 169555422 /nfs/dbraw/zinc/55/54/22/169555422.db2.gz FDBHBRWBIBGINI-CABZTGNLSA-N 0 0 242.319 0.746 10 0 BCAERN CC(C)C[C@H](CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226720420 259617211 /nfs/dbraw/zinc/61/72/11/259617211.db2.gz ATBIKKIRHJEZKR-HBNTYKKESA-N 0 0 229.320 0.935 10 0 BCAERN CCCc1nc(N)n([C@@H]2CCC[C@H]2O)n1 ZINC000054599831 169592516 /nfs/dbraw/zinc/59/25/16/169592516.db2.gz SKTITHQPFPSLEG-HTQZYQBOSA-N 0 0 210.281 0.899 10 0 BCAERN C[C@@H](NC(=O)Cc1cnn(C)c1)[C@H]1CCCO1 ZINC000194793024 259627997 /nfs/dbraw/zinc/62/79/97/259627997.db2.gz GMASROJNCGSGNC-MWLCHTKSSA-N 0 0 237.303 0.646 10 0 BCAERN C[C@@H](c1cccnc1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194832579 259628820 /nfs/dbraw/zinc/62/88/20/259628820.db2.gz BJUZWRJMEBTJAI-GXSJLCMTSA-N 0 0 247.298 0.737 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000225655472 134356470 /nfs/dbraw/zinc/35/64/70/134356470.db2.gz VVTVOIPJROXTQS-GHMZBOCLSA-N 0 0 245.319 0.317 10 0 BCAERN CCCn1c(N)c(N=O)c(=O)n(CCC)c1=O ZINC000008700426 169613954 /nfs/dbraw/zinc/61/39/54/169613954.db2.gz HLHWJHPBAYITQE-UHFFFAOYSA-N 0 0 240.263 0.810 10 0 in-vitro BCAERN C[C@@H](c1ccccn1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194831915 259628902 /nfs/dbraw/zinc/62/89/02/259628902.db2.gz HDUJJZSRHGHVME-VHSXEESVSA-N 0 0 247.298 0.737 10 0 BCAERN CCN(C(=O)[C@]1(C)CC[NH2+]C1)C(C)(C)C(=O)[O-] ZINC000062904577 169655408 /nfs/dbraw/zinc/65/54/08/169655408.db2.gz AGBXTWKAYVAEDZ-GFCCVEGCSA-N 0 0 242.319 0.698 10 0 BCAERN CC(=O)OCCN1C(=O)c2ccc(N)cc2C1=O ZINC000000183440 383842949 /nfs/dbraw/zinc/84/29/49/383842949.db2.gz QAPUCQMDIFNELG-UHFFFAOYSA-N 0 0 248.238 0.428 10 0 BCAERN c1cnn(C[C@@H]2CN(Cc3ncc[nH]3)CCO2)c1 ZINC000111229289 383843113 /nfs/dbraw/zinc/84/31/13/383843113.db2.gz PZAZCMVWISFZFJ-NSHDSACASA-N 0 0 247.302 0.507 10 0 BCAERN CCO[C@@]1(C(=O)Nc2nncs2)CCOC1 ZINC000401723494 383863095 /nfs/dbraw/zinc/86/30/95/383863095.db2.gz MFDAHAGTEHIHGP-VIFPVBQESA-N 0 0 243.288 0.672 10 0 BCAERN OC[C@H]1CN(c2cccc(Cl)n2)CCO1 ZINC000088092925 383878183 /nfs/dbraw/zinc/87/81/83/383878183.db2.gz FYOQLSJNIXULGW-MRVPVSSYSA-N 0 0 228.679 0.933 10 0 BCAERN OC[C@@H]1CN(c2cccc(Cl)n2)CCO1 ZINC000088092924 383878671 /nfs/dbraw/zinc/87/86/71/383878671.db2.gz FYOQLSJNIXULGW-QMMMGPOBSA-N 0 0 228.679 0.933 10 0 BCAERN O=C(C1CC1)N1CCO[C@H](Cn2cccn2)C1 ZINC000111085908 383829162 /nfs/dbraw/zinc/82/91/62/383829162.db2.gz KWPRTRQNZMYNFY-NSHDSACASA-N 0 0 235.287 0.521 10 0 BCAERN O=C(OCc1ccccc1)N1C[C@H]2NC(=O)[C@H]2C1 ZINC000088613785 383917544 /nfs/dbraw/zinc/91/75/44/383917544.db2.gz JSHXMQVAEDTPND-WDEREUQCSA-N 0 0 246.266 0.753 10 0 BCAERN CCO[C@@]1(C(=O)NCc2cc[nH]n2)CCOC1 ZINC000401733823 383882869 /nfs/dbraw/zinc/88/28/69/383882869.db2.gz QGYFVEXCGKUIIF-NSHDSACASA-N 0 0 239.275 0.222 10 0 BCAERN CC(C)(NC(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000334736449 383906492 /nfs/dbraw/zinc/90/64/92/383906492.db2.gz LZLQDYVOXLNCMW-MRVPVSSYSA-N 0 0 224.304 0.817 10 0 BCAERN Cc1cc(C)c2c(n1)[nH]nc2S(N)(=O)=O ZINC000068593580 384001881 /nfs/dbraw/zinc/00/18/81/384001881.db2.gz XGWONOCRIYMLAM-UHFFFAOYSA-N 0 0 226.261 0.222 10 0 BCAERN [NH3+][C@H]1CCN(c2cc(C(=O)[O-])ccn2)C1 ZINC000050244341 383986240 /nfs/dbraw/zinc/98/62/40/383986240.db2.gz QTRDQXDBCILMOI-QMMMGPOBSA-N 0 0 207.233 0.317 10 0 BCAERN [NH3+][C@@H]1CCN(c2ccnc(C(=O)[O-])c2)C1 ZINC000050244360 383986886 /nfs/dbraw/zinc/98/68/86/383986886.db2.gz GWEXMIMJWYHUAX-SSDOTTSWSA-N 0 0 207.233 0.317 10 0 BCAERN Cc1ocnc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112659321 383937068 /nfs/dbraw/zinc/93/70/68/383937068.db2.gz XGPYWHRJBWALDW-QMMMGPOBSA-N 0 0 247.258 0.319 10 0 BCAERN COC(=O)c1cnc(OC)c2cnc(C)n21 ZINC000089195590 383941903 /nfs/dbraw/zinc/94/19/03/383941903.db2.gz YZITUMSAKSQNCB-UHFFFAOYSA-N 0 0 221.216 0.833 10 0 BCAERN Cc1sc(S(=O)(=O)N(C)C)cc1N ZINC000068590235 384000184 /nfs/dbraw/zinc/00/01/84/384000184.db2.gz MWVAIRPYOHBCDJ-UHFFFAOYSA-N 0 0 220.319 0.889 10 0 BCAERN C1=CC2=NN=C(N3CCOCC3)[C@@H]2N=C1 ZINC000089219971 383950053 /nfs/dbraw/zinc/95/00/53/383950053.db2.gz CVQGCXFXCVXPIC-SECBINFHSA-N 0 0 204.233 0.096 10 0 BCAERN CC(C)(C)c1nc2[nH]nc(N)c2c(=O)[nH]1 ZINC000089223136 383952323 /nfs/dbraw/zinc/95/23/23/383952323.db2.gz VGRAQDADNADPOF-UHFFFAOYSA-N 0 0 207.237 0.526 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)C[C@H](O)C(C)C ZINC000159340198 384000852 /nfs/dbraw/zinc/00/08/52/384000852.db2.gz RVVJVMSAFFBJLN-ZJUUUORDSA-N 0 0 242.319 0.130 10 0 BCAERN O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCCCC1 ZINC000070237111 384089813 /nfs/dbraw/zinc/08/98/13/384089813.db2.gz HAHVYECVHLTFID-UHFFFAOYSA-N 0 0 237.259 0.492 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cc(CCCO)nn1 ZINC000304240859 384098597 /nfs/dbraw/zinc/09/85/97/384098597.db2.gz NTEFDRLQCLZHMP-JTQLQIEISA-N 0 0 227.308 0.610 10 0 BCAERN CCO[C@]1(C(=O)N2CCCC2)CCOC1 ZINC000401838340 384099016 /nfs/dbraw/zinc/09/90/16/384099016.db2.gz FXWUFWXFSYWLLR-LLVKDONJSA-N 0 0 213.277 0.804 10 0 BCAERN [NH3+]C[C@H](O)c1ccc2[nH]c(=O)cc([O-])c2c1 ZINC000039098295 384102787 /nfs/dbraw/zinc/10/27/87/384102787.db2.gz MZLORYJPEXZROU-JTQLQIEISA-N 0 0 220.228 0.226 10 0 BCAERN CC(=O)NCCCn1ccc(=O)c(O)c1C ZINC000039098802 384103791 /nfs/dbraw/zinc/10/37/91/384103791.db2.gz ISXMHOHIKBJDAN-UHFFFAOYSA-N 0 0 224.260 0.389 10 0 BCAERN C[C@@H](NC1=NC(C)(C)CS1)C(N)=O ZINC000035796423 384106378 /nfs/dbraw/zinc/10/63/78/384106378.db2.gz CHKOPXPZULVIHG-RXMQYKEDSA-N 0 0 201.295 0.331 10 0 BCAERN Cn1ccnc1-n1cc(Br)c(N)n1 ZINC000050607170 384107231 /nfs/dbraw/zinc/10/72/31/384107231.db2.gz MRHGAOVHWMIWHQ-UHFFFAOYSA-N 0 0 242.080 0.951 10 0 BCAERN COC(=O)[C@H]1NCCC[C@H]1c1c[nH]cn1 ZINC000039224265 384110788 /nfs/dbraw/zinc/11/07/88/384110788.db2.gz SFLZHJMUTAPRND-CBAPKCEASA-N 0 0 209.249 0.418 10 0 BCAERN CC(=O)c1cn2nc([S@](C)=O)nc2nc1C ZINC000072416309 384113110 /nfs/dbraw/zinc/11/31/10/384113110.db2.gz VIIHFUHXYXSJKG-MRXNPFEDSA-N 0 0 238.272 0.373 10 0 BCAERN COC(=O)c1nnc2cc(C)nn2c1C ZINC000072416550 384116790 /nfs/dbraw/zinc/11/67/90/384116790.db2.gz HIIIDKSLQCDMKQ-UHFFFAOYSA-N 0 0 206.205 0.528 10 0 BCAERN CN(C)C[C@H](NS(C)(=O)=O)c1ccccc1 ZINC000070247555 384092769 /nfs/dbraw/zinc/09/27/69/384092769.db2.gz SKGVZQCRQQKARL-NSHDSACASA-N 0 0 242.344 0.839 10 0 BCAERN NNc1nc(-c2ccncc2)cc(=O)[nH]1 ZINC000072417253 384133249 /nfs/dbraw/zinc/13/32/49/384133249.db2.gz FRBWYXDJEDXREB-UHFFFAOYSA-N 0 0 203.205 0.118 10 0 BCAERN COC(=O)[C@H](C)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116407651 384133530 /nfs/dbraw/zinc/13/35/30/384133530.db2.gz AZTFPSJWJAWNKY-UWVGGRQHSA-N 0 0 237.303 0.771 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CCN(N)C1=O ZINC000091365424 384122989 /nfs/dbraw/zinc/12/29/89/384122989.db2.gz BLJIDCITPFOIPI-ZCFIWIBFSA-N 0 0 200.238 0.050 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CCC2CC2)C1 ZINC000345505310 384154783 /nfs/dbraw/zinc/15/47/83/384154783.db2.gz LGKODNBNTXTSJV-WDEREUQCSA-N 0 0 227.304 0.785 10 0 BCAERN CC(C)(C)[C@@H](O)CNc1ccnc(C(N)=O)c1 ZINC000132245152 384165998 /nfs/dbraw/zinc/16/59/98/384165998.db2.gz SOZVSVAGKBAGSJ-JTQLQIEISA-N 0 0 237.303 0.999 10 0 BCAERN CO[C@H]1CCN(c2nc(N)ns2)C1 ZINC000234996042 384170234 /nfs/dbraw/zinc/17/02/34/384170234.db2.gz NOSLQULXZIIVPT-YFKPBYRVSA-N 0 0 200.267 0.345 10 0 BCAERN Cc1cnn(CCNC(=O)c2ncoc2C)c1 ZINC000117818257 384181004 /nfs/dbraw/zinc/18/10/04/384181004.db2.gz NAMDYCHVLASWRG-UHFFFAOYSA-N 0 0 234.259 0.918 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc(=O)[nH]c2)c1 ZINC000117819166 384181114 /nfs/dbraw/zinc/18/11/14/384181114.db2.gz RUFQRWCBVIHHRX-UHFFFAOYSA-N 0 0 246.270 0.722 10 0 BCAERN Cc1cnn(CCNC(=O)c2cnccn2)c1 ZINC000117813866 384181880 /nfs/dbraw/zinc/18/18/80/384181880.db2.gz WBZGAYDTKQDVPG-UHFFFAOYSA-N 0 0 231.259 0.412 10 0 BCAERN Cc1cnn(CCNC(=O)c2csnn2)c1 ZINC000117818686 384182526 /nfs/dbraw/zinc/18/25/26/384182526.db2.gz BMIYBIMLQJIPCL-UHFFFAOYSA-N 0 0 237.288 0.473 10 0 BCAERN O=C1NCCN[C@H]1c1ccc2c(c1)OCO2 ZINC000041233735 384182728 /nfs/dbraw/zinc/18/27/28/384182728.db2.gz KOEUMUSFCOWVQI-JTQLQIEISA-N 0 0 220.228 0.176 10 0 BCAERN Cc1nc(CN[C@H]2CCCNC2=O)cs1 ZINC000050394817 384201403 /nfs/dbraw/zinc/20/14/03/384201403.db2.gz QAMPQQFGBHPZAK-VIFPVBQESA-N 0 0 225.317 0.820 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccc(F)cn1 ZINC000050396571 384206384 /nfs/dbraw/zinc/20/63/84/384206384.db2.gz PKEBPZJEJWSNKV-MRVPVSSYSA-N 0 0 209.224 0.911 10 0 BCAERN CCOc1cc(C#N)cc([O-])c1C(N)=O ZINC000575645774 384186551 /nfs/dbraw/zinc/18/65/51/384186551.db2.gz SNAYZXPKZCONTB-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN COC(OC)c1ccnn1-c1ncccn1 ZINC000072190442 384198534 /nfs/dbraw/zinc/19/85/34/384198534.db2.gz SJKIVQZOBHNPEB-UHFFFAOYSA-N 0 0 220.232 0.954 10 0 BCAERN CC(=O)CCC(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000082470958 384230773 /nfs/dbraw/zinc/23/07/73/384230773.db2.gz UMAFRCLNYDDOLJ-NSHDSACASA-N 0 0 224.304 0.662 10 0 BCAERN C/C=C/CNC(=O)[C@@]1(OCC)CCOC1 ZINC000401891649 384231668 /nfs/dbraw/zinc/23/16/68/384231668.db2.gz HRQKYXHULWQYRU-JOAKQRRISA-N 0 0 213.277 0.874 10 0 BCAERN COC[C@@H]([NH3+])C(=O)N1CCSC(C)(C)C1 ZINC000133296745 384239425 /nfs/dbraw/zinc/23/94/25/384239425.db2.gz ZARYCRYQUSXNHQ-MRVPVSSYSA-N 0 0 232.349 0.314 10 0 BCAERN COC(=O)C(=CSC(=O)C=N)C(=O)OC ZINC000097436737 384212540 /nfs/dbraw/zinc/21/25/40/384212540.db2.gz FIGAULBLRFVQAW-UHFFFAOYSA-N 0 0 231.229 0.126 10 0 BCAERN Cc1nnn(C)c1I ZINC000169075936 384226777 /nfs/dbraw/zinc/22/67/77/384226777.db2.gz BFFCUDCDYJFFAJ-UHFFFAOYSA-N 0 0 223.017 0.728 10 0 BCAERN Cc1nnc([C@@H]2CN(CCCCO)CCO2)[nH]1 ZINC000173683077 384250980 /nfs/dbraw/zinc/25/09/80/384250980.db2.gz HUBVZQAMKHTAPR-JTQLQIEISA-N 0 0 240.307 0.259 10 0 BCAERN O=C1N[C@H](c2ccccc2)N2CCOC[C@H]12 ZINC000093884093 384277592 /nfs/dbraw/zinc/27/75/92/384277592.db2.gz JJYZRHQNUHCSGF-MNOVXSKESA-N 0 0 218.256 0.516 10 0 BCAERN C[C@H]([NH2+]C[C@H]1CNC(=O)O1)c1cccnc1 ZINC000291627782 384263511 /nfs/dbraw/zinc/26/35/11/384263511.db2.gz AFTHWWNQVSJZQY-WPRPVWTQSA-N 0 0 221.260 0.841 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2C[C@@H]2C)CCOC1 ZINC000352536316 384305924 /nfs/dbraw/zinc/30/59/24/384305924.db2.gz COTABOGWJQQGJI-IQJOONFLSA-N 0 0 213.277 0.564 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NCCCC(C)(C)C ZINC000126572686 384280745 /nfs/dbraw/zinc/28/07/45/384280745.db2.gz HNICOXCMVHZVIK-MRVPVSSYSA-N 0 0 229.324 0.986 10 0 BCAERN C[C@H]1C[C@@H](O)CN(c2cc(CO)ccn2)C1 ZINC000401928609 384296435 /nfs/dbraw/zinc/29/64/35/384296435.db2.gz AYQAGIUODHILIW-GXSJLCMTSA-N 0 0 222.288 0.781 10 0 BCAERN COC(=O)CC(=O)[C@H]1COc2ccccc2O1 ZINC000095076165 384352773 /nfs/dbraw/zinc/35/27/73/384352773.db2.gz MNLPWPILNNHRPX-LLVKDONJSA-N 0 0 236.223 0.959 10 0 BCAERN Nc1nc2ccccc2nc1N1CC[C@H](O)C1 ZINC000095077289 384353584 /nfs/dbraw/zinc/35/35/84/384353584.db2.gz OMRBURBBCILZBJ-QMMMGPOBSA-N 0 0 230.271 0.783 10 0 BCAERN O=C(CN1CC[C@H](CO)C1)c1ccco1 ZINC000095078663 384355379 /nfs/dbraw/zinc/35/53/79/384355379.db2.gz UZVRXLLXNASJME-VIFPVBQESA-N 0 0 209.245 0.777 10 0 BCAERN O=C(CN1CCC[C@@H]1CO)c1nccs1 ZINC000095078621 384356768 /nfs/dbraw/zinc/35/67/68/384356768.db2.gz YRTLCWUSPFWZOC-MRVPVSSYSA-N 0 0 226.301 0.783 10 0 BCAERN O=C([O-])[C@H]1CN(C(=O)c2ccsc2)CC[NH2+]1 ZINC000095078113 384356802 /nfs/dbraw/zinc/35/68/02/384356802.db2.gz IYASHYSYSPDUDI-MRVPVSSYSA-N 0 0 240.284 0.247 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2ncccc2N)C1 ZINC000401973925 384359035 /nfs/dbraw/zinc/35/90/35/384359035.db2.gz DPLOSPKLYMXLDJ-RKDXNWHRSA-N 0 0 235.287 0.507 10 0 BCAERN Cc1cc(C)nc(S(=O)(=O)NC(C)C)n1 ZINC000095088533 384359928 /nfs/dbraw/zinc/35/99/28/384359928.db2.gz ZHXIQLKGAQJZRK-UHFFFAOYSA-N 0 0 229.305 0.780 10 0 BCAERN C[C@@H]([NH3+])C(=O)N1CC[C@]2(CC[C@H](C(=O)[O-])C2)C1 ZINC000095088871 384361449 /nfs/dbraw/zinc/36/14/49/384361449.db2.gz FLVQVZMDVCUHKZ-PTRXPTGYSA-N 0 0 240.303 0.437 10 0 BCAERN C[C@H](CNC(=O)[C@H]1C[NH2+]CCOC1)C1CC1 ZINC000643658060 384374971 /nfs/dbraw/zinc/37/49/71/384374971.db2.gz ODFRBHXBNBEGRZ-KOLCDFICSA-N 0 0 226.320 0.385 10 0 BCAERN O=Cc1cnc(I)nc1 ZINC000095348172 384371785 /nfs/dbraw/zinc/37/17/85/384371785.db2.gz FDKACNIPNNUNEC-UHFFFAOYSA-N 0 0 233.996 0.894 10 0 BCAERN COC(=O)c1cc2[nH]c(=O)[nH]c2cc1OC ZINC000095883892 384404387 /nfs/dbraw/zinc/40/43/87/384404387.db2.gz OXXOGCYVOOIVSZ-UHFFFAOYSA-N 0 0 222.200 0.651 10 0 BCAERN C[N@@H+](Cc1ccccc1)C[C@@H](O)CC(=O)[O-] ZINC000135016487 384406687 /nfs/dbraw/zinc/40/66/87/384406687.db2.gz LFAWWCUFJGWHON-NSHDSACASA-N 0 0 223.272 0.954 10 0 BCAERN COC(=O)[C@]1(Br)CN=CC=C1OC ZINC000095936197 384414231 /nfs/dbraw/zinc/41/42/31/384414231.db2.gz QGAKCASMPVIOQH-QMMMGPOBSA-N 0 0 248.076 0.908 10 0 BCAERN Cc1nn(C)c(C)c1/C=C\C(=O)N1CCOCC1 ZINC000095938848 384417385 /nfs/dbraw/zinc/41/73/85/384417385.db2.gz XOPHWKYEUWSNMJ-PLNGDYQASA-N 0 0 249.314 0.909 10 0 BCAERN CN(C[C@@H]1CC=CCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000334192086 384381228 /nfs/dbraw/zinc/38/12/28/384381228.db2.gz JASYEUNTQLZLIU-GHMZBOCLSA-N 0 0 236.315 0.937 10 0 BCAERN Cc1nc(C)n(Cc2nnsc2N)n1 ZINC000050829940 384449308 /nfs/dbraw/zinc/44/93/08/384449308.db2.gz OYWBUVHCEKAGJY-UHFFFAOYSA-N 0 0 210.266 0.377 10 0 BCAERN C[C@H](NC(=O)c1cc[n+]([O-])cc1)C1CC1 ZINC000048392106 384486132 /nfs/dbraw/zinc/48/61/32/384486132.db2.gz QXTDZYJHGOVRKK-QMMMGPOBSA-N 0 0 206.245 0.848 10 0 BCAERN O=C([O-])[C@@]1([NH+]2CCNCC2)CCCSC1 ZINC000061576692 384511484 /nfs/dbraw/zinc/51/14/84/384511484.db2.gz JDXFVVLJYLVJJD-SNVBAGLBSA-N 0 0 230.333 0.242 10 0 BCAERN CS(=O)(=O)NCC(=O)c1ccccc1 ZINC000018192803 384499744 /nfs/dbraw/zinc/49/97/44/384499744.db2.gz MLZXNAIRHOPDTJ-UHFFFAOYSA-N 0 0 213.258 0.419 10 0 BCAERN COC[C@H](C)C(=O)NCCCO[C@H]1CCOC1 ZINC000150818695 384508810 /nfs/dbraw/zinc/50/88/10/384508810.db2.gz JBYJTUMNABXCGH-QWRGUYRKSA-N 0 0 245.319 0.581 10 0 BCAERN COC(C)(C)CNC(=O)[C@]1(OC)CCOC1 ZINC000353105377 384508750 /nfs/dbraw/zinc/50/87/50/384508750.db2.gz HRWCFUFGMVSOPJ-NSHDSACASA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@@]1(C(=O)NC2CCCC2)CCOC1 ZINC000335693734 384488098 /nfs/dbraw/zinc/48/80/98/384488098.db2.gz VICSOKHBXFDHJQ-NSHDSACASA-N 0 0 213.277 0.851 10 0 BCAERN Cc1cnn([C@H]2CCCN(C(=O)[C@@H](C)O)C2)c1 ZINC000136960124 384515552 /nfs/dbraw/zinc/51/55/52/384515552.db2.gz OHWUJCYOPFISEB-MNOVXSKESA-N 0 0 237.303 0.736 10 0 BCAERN Cc1cnn([C@@H]2CCCN(C(=O)[C@@H](C)O)C2)c1 ZINC000136960093 384516233 /nfs/dbraw/zinc/51/62/33/384516233.db2.gz OHWUJCYOPFISEB-GHMZBOCLSA-N 0 0 237.303 0.736 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)on1 ZINC000335849424 384523001 /nfs/dbraw/zinc/52/30/01/384523001.db2.gz NVMROZCUJTUUPF-SFYZADRCSA-N 0 0 237.259 0.380 10 0 BCAERN CS(=O)(=O)[N-]c1nc2c(s1)C[NH2+]CC2 ZINC000019681426 384532528 /nfs/dbraw/zinc/53/25/28/384532528.db2.gz DLIILHGSANQJKT-UHFFFAOYSA-N 0 0 233.318 0.160 10 0 BCAERN Cc1nnsc1C1N=NC(=S)N1C ZINC000040544349 384590314 /nfs/dbraw/zinc/59/03/14/384590314.db2.gz QTHLNWMOKCNUEE-UHFFFAOYSA-N 0 0 213.291 0.931 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000103359165 384607730 /nfs/dbraw/zinc/60/77/30/384607730.db2.gz WACQCJARDRVKRO-BDAKNGLRSA-N 0 0 231.292 0.583 10 0 BCAERN CO[C@@]1(C(=O)NCCOC(C)C)CCOC1 ZINC000355874971 384610591 /nfs/dbraw/zinc/61/05/91/384610591.db2.gz ACPPEBSOCSOUMQ-NSHDSACASA-N 0 0 231.292 0.333 10 0 BCAERN COC[C@@H](C)OC[C@H](C)OC[C@H](C)O ZINC000100050094 384612140 /nfs/dbraw/zinc/61/21/40/384612140.db2.gz HPFDGTFXAVIVTH-AEJSXWLSSA-N 0 0 206.282 0.824 10 0 BCAERN Cc1n[nH]c(C(=O)NCc2cccnc2)c1N ZINC000050305527 384614225 /nfs/dbraw/zinc/61/42/25/384614225.db2.gz SWYLQRRKUCEAPU-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN CC[C@H](C)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172756877 384621876 /nfs/dbraw/zinc/62/18/76/384621876.db2.gz XRXZSPJDAYYIFQ-RYUDHWBXSA-N 0 0 240.347 0.966 10 0 BCAERN COC(=O)CNC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000100223929 384623152 /nfs/dbraw/zinc/62/31/52/384623152.db2.gz ICXGNIIWSXHZKW-YIZRAAEISA-N 0 0 209.245 0.488 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@H](C)C(=O)OC ZINC000103520435 384629007 /nfs/dbraw/zinc/62/90/07/384629007.db2.gz ZWTKKHGUYWBYMX-DTWKUNHWSA-N 0 0 231.292 0.536 10 0 BCAERN COC(=O)Cc1nc(C(C)=O)c(C)n1C ZINC000098179603 384601688 /nfs/dbraw/zinc/60/16/88/384601688.db2.gz JDCAVWRIBHDMFG-UHFFFAOYSA-N 0 0 210.233 0.647 10 0 BCAERN CO[C@@]1(C(=O)NC2CCC(O)CC2)CCOC1 ZINC000356388545 384635372 /nfs/dbraw/zinc/63/53/72/384635372.db2.gz ISOMYUOYBQMBIK-CBINBANVSA-N 0 0 243.303 0.212 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H](CCO)C2)CCOC1 ZINC000356395473 384638703 /nfs/dbraw/zinc/63/87/03/384638703.db2.gz OTPJLHAXFZVUIT-ZYHUDNBSSA-N 0 0 243.303 0.023 10 0 BCAERN Cc1cncc(N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000309820304 384639229 /nfs/dbraw/zinc/63/92/29/384639229.db2.gz WDLKOPZQKJQMAW-RKDXNWHRSA-N 0 0 220.276 0.864 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@](C)(O)C2)CCOC1 ZINC000356435939 384640986 /nfs/dbraw/zinc/64/09/86/384640986.db2.gz QBDSPXUERHVTRW-NWDGAFQWSA-N 0 0 243.303 0.165 10 0 BCAERN CC(C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000082275787 384656878 /nfs/dbraw/zinc/65/68/78/384656878.db2.gz HPYVTHCGAWMPGV-QMMMGPOBSA-N 0 0 208.265 0.365 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000335317493 384688631 /nfs/dbraw/zinc/68/86/31/384688631.db2.gz FQNBXLDODVCFQP-HTQZYQBOSA-N 0 0 228.292 0.195 10 0 BCAERN Cc1cn[nH]c1C[NH2+]C[C@H]1CN(C)CCO1 ZINC000289551160 384689293 /nfs/dbraw/zinc/68/92/93/384689293.db2.gz QCKMSBZWEBLGCO-JTQLQIEISA-N 0 0 224.308 0.138 10 0 BCAERN CCOC(=O)CN(C[C@@H]1CNC(=O)O1)C(C)C ZINC000050055447 384692203 /nfs/dbraw/zinc/69/22/03/384692203.db2.gz KZXVLESPFSCLLE-VIFPVBQESA-N 0 0 244.291 0.368 10 0 BCAERN CCOC(=O)CN(C[C@H]1CNC(=O)O1)C(C)C ZINC000050055450 384692954 /nfs/dbraw/zinc/69/29/54/384692954.db2.gz KZXVLESPFSCLLE-SECBINFHSA-N 0 0 244.291 0.368 10 0 BCAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1C[C@H]1CCOC1 ZINC000643878011 384726732 /nfs/dbraw/zinc/72/67/32/384726732.db2.gz HGNAIBKQJFBBMO-PWSUYJOCSA-N 0 0 243.303 0.589 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@@H]2CCOC2=O)cn1 ZINC000173656140 384707378 /nfs/dbraw/zinc/70/73/78/384707378.db2.gz OJVFDJAZEDEMCJ-WDEREUQCSA-N 0 0 235.287 0.873 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCO[C@H]1O ZINC000021997098 384720451 /nfs/dbraw/zinc/72/04/51/384720451.db2.gz LHNLDAFOFNSNNF-NKWVEPMBSA-N 0 0 203.238 0.618 10 0 BCAERN CCn1ncnc1CN1C[C@H](C)C[C@H](O)C1 ZINC000401502314 384732806 /nfs/dbraw/zinc/73/28/06/384732806.db2.gz PQNXTBWSDPBWOZ-ZJUUUORDSA-N 0 0 224.308 0.501 10 0 BCAERN CC[C@@]1(C)CCN(C(=O)[C@@H]2COCCN2)C1 ZINC000334903418 384752337 /nfs/dbraw/zinc/75/23/37/384752337.db2.gz LBRCYJPCJBAJIW-JQWIXIFHSA-N 0 0 226.320 0.623 10 0 BCAERN C[C@H]([NH3+])c1cccc(S(=O)(=O)[O-])c1 ZINC000083291879 384758531 /nfs/dbraw/zinc/75/85/31/384758531.db2.gz JWZXSESGDAIHQY-LURJTMIESA-N 0 0 201.247 0.953 10 0 BCAERN COC[C@H](C)C(=O)NCc1ccnc(OC)c1 ZINC000103364144 384765229 /nfs/dbraw/zinc/76/52/29/384765229.db2.gz RBUYFXQXVHKNAU-VIFPVBQESA-N 0 0 238.287 0.989 10 0 BCAERN COC(=O)Cn1ncc2cc(C(=O)OC)ccc21 ZINC000075937688 384769533 /nfs/dbraw/zinc/76/95/33/384769533.db2.gz PLMUSBCNYGRFJP-UHFFFAOYSA-N 0 0 248.238 0.996 10 0 BCAERN CSC[C@@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000108992271 384820939 /nfs/dbraw/zinc/82/09/39/384820939.db2.gz KQGCFIOWVBNBOD-NXEZZACHSA-N 0 0 246.376 0.432 10 0 BCAERN Cc1noc([C@H]2C[C@H](O)CN2C(=O)N(C)C)n1 ZINC000358641849 384825805 /nfs/dbraw/zinc/82/58/05/384825805.db2.gz ZWWBALYDEVNTEP-JGVFFNPUSA-N 0 0 240.263 0.167 10 0 BCAERN CCC[C@](C)(O)C(=O)NCCn1cc(C)cn1 ZINC000126256410 384782488 /nfs/dbraw/zinc/78/24/88/384782488.db2.gz KKSYZYSCLURVCX-LBPRGKRZSA-N 0 0 239.319 0.859 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccco2)C1 ZINC000309745711 384790516 /nfs/dbraw/zinc/79/05/16/384790516.db2.gz JAOXFCAZHVPHDC-IUCAKERBSA-N 0 0 225.244 0.501 10 0 BCAERN Cc1csc(NC(=O)[C@@H]2CNC(=O)N2)n1 ZINC000089705739 384791105 /nfs/dbraw/zinc/79/11/05/384791105.db2.gz PTQFYAMJABACIN-YFKPBYRVSA-N 0 0 226.261 0.071 10 0 BCAERN COC(=O)CN(C)C[C@H]1CCC[C@H](O)C1 ZINC000379892938 384801300 /nfs/dbraw/zinc/80/13/00/384801300.db2.gz BFICENUNJDHIDH-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)CSCCNC(=O)N[C@H]1C[C@@H]1C ZINC000105722745 384803657 /nfs/dbraw/zinc/80/36/57/384803657.db2.gz MKFXXTXIAORYAK-YUMQZZPRSA-N 0 0 246.332 0.600 10 0 BCAERN CCO[C@@]1(C(=O)NCCC[C@@H](C)O)CCOC1 ZINC000401535544 384808589 /nfs/dbraw/zinc/80/85/89/384808589.db2.gz DRJHLTODKXOALX-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN CSC[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000300761475 384883037 /nfs/dbraw/zinc/88/30/37/384883037.db2.gz KRXSKAONNSLUQX-RKDXNWHRSA-N 0 0 233.333 0.205 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)OC(C)C ZINC000127098380 384839273 /nfs/dbraw/zinc/83/92/73/384839273.db2.gz WCZLXQRQUZSJDJ-ZETCQYMHSA-N 0 0 202.254 0.646 10 0 BCAERN CCOc1ccc2c(c1)c(=O)ccn2CC(N)=O ZINC000072237259 384841909 /nfs/dbraw/zinc/84/19/09/384841909.db2.gz KJDUHKACDJHUNO-UHFFFAOYSA-N 0 0 246.266 0.886 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CC(C)(C)O)CCOC1 ZINC000401545247 384847164 /nfs/dbraw/zinc/84/71/64/384847164.db2.gz KYNIHPOPJJOSEH-LBPRGKRZSA-N 0 0 245.319 0.411 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000084226068 384849198 /nfs/dbraw/zinc/84/91/98/384849198.db2.gz DSTGUGRRMVYXMQ-SCZZXKLOSA-N 0 0 223.276 0.609 10 0 BCAERN CCN(CC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000105280919 384862852 /nfs/dbraw/zinc/86/28/52/384862852.db2.gz HOCBBQFUWWSGIY-SNVBAGLBSA-N 0 0 229.324 0.368 10 0 BCAERN CCC[C@H](O)CNC(=O)[C@]1(OCC)CCOC1 ZINC000401557592 384863840 /nfs/dbraw/zinc/86/38/40/384863840.db2.gz UUAAJIABSLBOCX-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CC=CCC2)C1 ZINC000310157124 384864993 /nfs/dbraw/zinc/86/49/93/384864993.db2.gz QLCNZYGVDISLAS-QJPTWQEYSA-N 0 0 239.315 0.951 10 0 BCAERN COC[C@]1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336100123 384891210 /nfs/dbraw/zinc/89/12/10/384891210.db2.gz NWMSPKILEDTZKT-JOYOIKCWSA-N 0 0 240.303 0.008 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CC[C@H](C)O)CCOC1 ZINC000401563881 384892504 /nfs/dbraw/zinc/89/25/04/384892504.db2.gz ZIOCDLATTOILEJ-JQWIXIFHSA-N 0 0 245.319 0.411 10 0 BCAERN CCO[C@]1(C(=O)NCC[C@H](O)CC)CCOC1 ZINC000401564935 384893036 /nfs/dbraw/zinc/89/30/36/384893036.db2.gz ZXDJALWMUUQKCX-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN Cc1ccc(F)c(CS(N)(=O)=O)c1 ZINC000156956510 384893224 /nfs/dbraw/zinc/89/32/24/384893224.db2.gz JBWVQHBPJCGFMA-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN Cc1nocc1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000402516386 384900706 /nfs/dbraw/zinc/90/07/06/384900706.db2.gz IZMTYNPLKZNZFE-SCZZXKLOSA-N 0 0 224.260 0.968 10 0 BCAERN CCCc1nnc(NCCS(C)(=O)=O)s1 ZINC000301684322 384907321 /nfs/dbraw/zinc/90/73/21/384907321.db2.gz UZBQVTZDSZIQBW-UHFFFAOYSA-N 0 0 249.361 0.947 10 0 BCAERN Cc1ccnc(N[C@H]2CCC[C@H]2C(N)=O)n1 ZINC000301658806 384907349 /nfs/dbraw/zinc/90/73/49/384907349.db2.gz LYYCQXJKCNLOPK-BDAKNGLRSA-N 0 0 220.276 0.851 10 0 BCAERN CCOC(=O)[C@H]1CCCN1C[C@H]1CNC(=O)O1 ZINC000250707442 384909054 /nfs/dbraw/zinc/90/90/54/384909054.db2.gz WTVARSBOXVZTMT-RKDXNWHRSA-N 0 0 242.275 0.122 10 0 BCAERN C[C@@H](CO)[C@@H](C)Nc1nccc(N(C)C)n1 ZINC000301796253 384919513 /nfs/dbraw/zinc/91/95/13/384919513.db2.gz YRYJDQGLAQWBKF-DTWKUNHWSA-N 0 0 224.308 0.971 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@](C)(O)CO ZINC000085250071 384929988 /nfs/dbraw/zinc/92/99/88/384929988.db2.gz AUEMRKAOFFIHFN-SECBINFHSA-N 0 0 205.254 0.254 10 0 BCAERN COC1(CO)CN(C(=O)OC(C)(C)C)C1 ZINC000258289411 384930532 /nfs/dbraw/zinc/93/05/32/384930532.db2.gz JNGYMJCVNWIXLH-UHFFFAOYSA-N 0 0 217.265 0.615 10 0 BCAERN COC(=O)[C@@H](O)CNc1cncc(Cl)n1 ZINC000302790843 385021496 /nfs/dbraw/zinc/02/14/96/385021496.db2.gz AFOLMWMIOZOSEB-YFKPBYRVSA-N 0 0 231.639 0.076 10 0 BCAERN C[C@@H](CO)[C@@H](C)Nc1nccnc1N(C)C ZINC000302201509 384971526 /nfs/dbraw/zinc/97/15/26/384971526.db2.gz SIVBCNAWHDEWIP-DTWKUNHWSA-N 0 0 224.308 0.971 10 0 BCAERN CN(C)c1nccnc1NCC1(CO)CC1 ZINC000302211632 384971609 /nfs/dbraw/zinc/97/16/09/384971609.db2.gz ZOFCUWFISBDSHT-UHFFFAOYSA-N 0 0 222.292 0.727 10 0 BCAERN CN(C)c1nccnc1NC[C@H](O)C1CC1 ZINC000302191232 384977460 /nfs/dbraw/zinc/97/74/60/384977460.db2.gz LLJOWTHHWFQZBT-VIFPVBQESA-N 0 0 222.292 0.725 10 0 BCAERN C[C@@H](C[S@](C)=O)Nc1nccnc1N(C)C ZINC000302199025 384978426 /nfs/dbraw/zinc/97/84/26/384978426.db2.gz QLCZJGJXCUOEGJ-PWJLMRLQSA-N 0 0 242.348 0.722 10 0 BCAERN O=S(=O)(NC1CC1)N1CCCC[C@H]1CCO ZINC000164437537 384987813 /nfs/dbraw/zinc/98/78/13/384987813.db2.gz KYSAORSMGALVKY-JTQLQIEISA-N 0 0 248.348 0.220 10 0 BCAERN Cc1cncc(NC(=O)[C@H]2COCCN2)c1 ZINC000226400110 385007803 /nfs/dbraw/zinc/00/78/03/385007803.db2.gz AXJHRASDNRLCAY-SNVBAGLBSA-N 0 0 221.260 0.317 10 0 BCAERN NS(=O)(=O)c1nc(Br)cs1 ZINC000086291462 385008401 /nfs/dbraw/zinc/00/84/01/385008401.db2.gz STHGAHMZDGBLMG-UHFFFAOYSA-N 0 0 243.107 0.553 10 0 BCAERN COC(=O)c1ccc2c(c1)O[C@@H](CO)CO2 ZINC000062721956 385048033 /nfs/dbraw/zinc/04/80/33/385048033.db2.gz ALWXOQUWKQAEEX-QMMMGPOBSA-N 0 0 224.212 0.605 10 0 BCAERN COCC[C@@](C)(O)CNC(=O)C1CC(C)C1 ZINC000530762603 385048392 /nfs/dbraw/zinc/04/83/92/385048392.db2.gz MFKQXKRNSQJDAP-RTYFJBAXSA-N 0 0 229.320 0.936 10 0 BCAERN Cn1c(Cl)cnc1CN1CCO[C@H](CO)C1 ZINC000086831582 385051476 /nfs/dbraw/zinc/05/14/76/385051476.db2.gz UNOMGRSYPBPCNO-QMMMGPOBSA-N 0 0 245.710 0.267 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000096810741 385063771 /nfs/dbraw/zinc/06/37/71/385063771.db2.gz VPKZRLXMLBLKOB-HTQZYQBOSA-N 0 0 228.317 0.086 10 0 BCAERN Cc1nc(CNC(=O)N[C@@H]2C[C@@H]2C)no1 ZINC000176345118 385067744 /nfs/dbraw/zinc/06/77/44/385067744.db2.gz BVRSBWYKDUBQDB-CAHLUQPWSA-N 0 0 210.237 0.586 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@H](C)C(=O)OC ZINC000308757838 385077415 /nfs/dbraw/zinc/07/74/15/385077415.db2.gz UOKUPRSUYRDFEB-RNJXMRFFSA-N 0 0 217.265 0.071 10 0 BCAERN OC[C@H]1CN(c2ccc(F)cn2)CCO1 ZINC000088093859 385038697 /nfs/dbraw/zinc/03/86/97/385038697.db2.gz GYWXQBNWSVKSJW-SECBINFHSA-N 0 0 212.224 0.418 10 0 BCAERN CC(C)=CCNC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000189142626 385128053 /nfs/dbraw/zinc/12/80/53/385128053.db2.gz QZHNGUOQCMTYQM-SNVBAGLBSA-N 0 0 249.318 0.858 10 0 BCAERN Nn1c(=S)[nH]nc1C1CCOCC1 ZINC000061673076 385128647 /nfs/dbraw/zinc/12/86/47/385128647.db2.gz ZPCLTWOBCYGGFV-UHFFFAOYSA-N 0 0 200.267 0.548 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)C(=O)OC ZINC000309158164 385131259 /nfs/dbraw/zinc/13/12/59/385131259.db2.gz DCZYYXACTFMXGL-XHNCKOQMSA-N 0 0 229.276 0.479 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)COC)CCOC1 ZINC000401645580 385131686 /nfs/dbraw/zinc/13/16/86/385131686.db2.gz MQSIPIAQMRBZGI-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@H](C(=O)N1CC[C@@H](O)C1)c1ccccc1 ZINC000061706484 385132328 /nfs/dbraw/zinc/13/23/28/385132328.db2.gz BUTKLSRVXFMSDU-NEPJUHHUSA-N 0 0 235.283 0.967 10 0 BCAERN Nc1ccc(C(=O)N2CC[C@H](O)C2)cc1 ZINC000061707164 385132743 /nfs/dbraw/zinc/13/27/43/385132743.db2.gz QVMKSFCZHVSWKI-JTQLQIEISA-N 0 0 206.245 0.476 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC2(CC2)CC1 ZINC000370880129 385135941 /nfs/dbraw/zinc/13/59/41/385135941.db2.gz CIZOXLCEKJGUPG-SECBINFHSA-N 0 0 222.288 0.525 10 0 BCAERN CCO[C@]1(C(=O)N2CCC[C@H](O)C2)CCOC1 ZINC000401637552 385089292 /nfs/dbraw/zinc/08/92/92/385089292.db2.gz FZURDGJTHDAFGV-CMPLNLGQSA-N 0 0 243.303 0.165 10 0 BCAERN CCc1cccc(CN2CCOC[C@H]2C(N)=O)c1 ZINC000189805765 385187872 /nfs/dbraw/zinc/18/78/72/385187872.db2.gz FSCWLLNNNXWCEO-ZDUSSCGKSA-N 0 0 248.326 0.935 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC2CC2)C1 ZINC000308836080 385201964 /nfs/dbraw/zinc/20/19/64/385201964.db2.gz LICKTNBUNXIDHA-NXEZZACHSA-N 0 0 213.277 0.395 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2csnn2)C1 ZINC000308820620 385192102 /nfs/dbraw/zinc/19/21/02/385192102.db2.gz CECXIYIJBJXOIR-BDAKNGLRSA-N 0 0 229.305 0.120 10 0 BCAERN Cc1cnccc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000189339171 385146378 /nfs/dbraw/zinc/14/63/78/385146378.db2.gz HMXGYHJJZOXYPH-SNVBAGLBSA-N 0 0 233.271 0.142 10 0 BCAERN COC[C@@H](C)C(=O)Nc1c(C)ccn(C)c1=O ZINC000152201626 385161522 /nfs/dbraw/zinc/16/15/22/385161522.db2.gz JUAXGZREAGDCAU-SECBINFHSA-N 0 0 238.287 0.915 10 0 BCAERN CCO[C@@]1(C(=O)N(C)C2CC2)CCOC1 ZINC000401688884 385210492 /nfs/dbraw/zinc/21/04/92/385210492.db2.gz OXKUQMSJAUOWAJ-NSHDSACASA-N 0 0 213.277 0.803 10 0 BCAERN CCO[C@@]1(C(=O)N(CC)CCCO)CCOC1 ZINC000401684077 385211040 /nfs/dbraw/zinc/21/10/40/385211040.db2.gz ALYMJBLTZRVNPI-LBPRGKRZSA-N 0 0 245.319 0.413 10 0 BCAERN CCO[C@@]1(C(=O)NCCF)CCOC1 ZINC000401688897 385211272 /nfs/dbraw/zinc/21/12/72/385211272.db2.gz OXZBKUUQOLBTGN-VIFPVBQESA-N 0 0 205.229 0.268 10 0 BCAERN CC(C)OC(=O)N1CCN(C)C(=O)C1 ZINC000127470562 385221598 /nfs/dbraw/zinc/22/15/98/385221598.db2.gz UWRONPMDOPVLLC-UHFFFAOYSA-N 0 0 200.238 0.305 10 0 BCAERN C[C@@H](NC(=O)c1cc[nH]c(=O)c1)[C@@H]1CCCO1 ZINC000153040149 385231460 /nfs/dbraw/zinc/23/14/60/385231460.db2.gz OFDBOLJUSMVXIT-SCZZXKLOSA-N 0 0 236.271 0.672 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C2CCC2)C1 ZINC000308866508 385233535 /nfs/dbraw/zinc/23/35/35/385233535.db2.gz XDIBZXPZDQTIJB-VHSXEESVSA-N 0 0 213.277 0.395 10 0 BCAERN CCO[C@]1(C(=O)N2CC[C@](C)(O)C2)CCOC1 ZINC000401696761 385239408 /nfs/dbraw/zinc/23/94/08/385239408.db2.gz VVDYYVNKYQJJHH-NWDGAFQWSA-N 0 0 243.303 0.165 10 0 BCAERN CCO[C@@]1(C(=O)N2CC[C@](C)(O)C2)CCOC1 ZINC000401696762 385239670 /nfs/dbraw/zinc/23/96/70/385239670.db2.gz VVDYYVNKYQJJHH-RYUDHWBXSA-N 0 0 243.303 0.165 10 0 BCAERN CNC(=O)[C@H](NC(=O)N[C@H](C)C1CC1)C(C)C ZINC000178396168 385244454 /nfs/dbraw/zinc/24/44/54/385244454.db2.gz XHCFWICLHCDIJN-PSASIEDQSA-N 0 0 241.335 0.855 10 0 BCAERN CC(C)=CCNC(=O)N1CC(NC(C)=O)C1 ZINC000190641246 385253604 /nfs/dbraw/zinc/25/36/04/385253604.db2.gz AGTGZSOROOAZDJ-UHFFFAOYSA-N 0 0 225.292 0.483 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000157934780 385310807 /nfs/dbraw/zinc/31/08/07/385310807.db2.gz KORLCMMAHJUJIG-NXEZZACHSA-N 0 0 224.304 0.627 10 0 BCAERN O=C(c1cn[nH]c1)N1CC(n2cccn2)C1 ZINC000585570431 385311648 /nfs/dbraw/zinc/31/16/48/385311648.db2.gz MWAXFNDMEPELIV-UHFFFAOYSA-N 0 0 217.232 0.303 10 0 BCAERN CCO[C@]1(C(=O)N[C@H]2C[C@@H]2C)CCOC1 ZINC000401701615 385270557 /nfs/dbraw/zinc/27/05/57/385270557.db2.gz ZYPAIDJVOFUKEW-ATZCPNFKSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@H](C)C(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000177681400 385272101 /nfs/dbraw/zinc/27/21/01/385272101.db2.gz SXEMKQFTKYJECH-APPZFPTMSA-N 0 0 238.291 0.573 10 0 BCAERN Cc1nnc(NCC(F)(F)CN)s1 ZINC000164930263 385332067 /nfs/dbraw/zinc/33/20/67/385332067.db2.gz RFSIDJYUUGBUSZ-UHFFFAOYSA-N 0 0 208.237 0.852 10 0 BCAERN O=C(c1ccccc1F)N1CCO[C@@H](CO)C1 ZINC000167909895 385340711 /nfs/dbraw/zinc/34/07/11/385340711.db2.gz NVHHDQFWRVPWAC-SECBINFHSA-N 0 0 239.246 0.659 10 0 BCAERN O=C(c1ccccc1F)N1CCO[C@H](CO)C1 ZINC000167909791 385340874 /nfs/dbraw/zinc/34/08/74/385340874.db2.gz NVHHDQFWRVPWAC-VIFPVBQESA-N 0 0 239.246 0.659 10 0 BCAERN O=C(c1cccc(O)c1)N1CCO[C@H](CO)C1 ZINC000168090179 385349062 /nfs/dbraw/zinc/34/90/62/385349062.db2.gz UJEWJYVAKLAOPQ-NSHDSACASA-N 0 0 237.255 0.226 10 0 BCAERN CN1CCNC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000259361669 385360021 /nfs/dbraw/zinc/36/00/21/385360021.db2.gz ZQLNJVXMERDDMO-NSHDSACASA-N 0 0 240.328 0.321 10 0 BCAERN O=C(c1cccc(F)c1)N1CCO[C@H](CO)C1 ZINC000168349422 385364304 /nfs/dbraw/zinc/36/43/04/385364304.db2.gz RATPHWSYJGLCAD-NSHDSACASA-N 0 0 239.246 0.659 10 0 BCAERN CC[C@H](Nc1nnc(C)c(C)n1)C(N)=O ZINC000308970773 385326041 /nfs/dbraw/zinc/32/60/41/385326041.db2.gz ZFXYRACRFFXWBP-ZETCQYMHSA-N 0 0 209.253 0.164 10 0 BCAERN OCC1N=NC(=S)N1[C@@H]1CCOC1 ZINC000155683635 385406763 /nfs/dbraw/zinc/40/67/63/385406763.db2.gz MHLNBMDKZQMFIJ-RXMQYKEDSA-N 0 0 201.251 0.021 10 0 BCAERN Cc1c[nH]nc1CN[C@H]1CCCNC1=O ZINC000309086854 385410804 /nfs/dbraw/zinc/41/08/04/385410804.db2.gz YVRHIVSCTOFKJB-QMMMGPOBSA-N 0 0 208.265 0.086 10 0 BCAERN Cc1ccn(CC(=O)N[C@H]2C[C@@H]2C)c(=O)c1 ZINC000194568459 385441119 /nfs/dbraw/zinc/44/11/19/385441119.db2.gz WUQXTSHNKCOEDM-UWVGGRQHSA-N 0 0 220.272 0.681 10 0 BCAERN C[C@](O)(C[N@@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000170777355 385443172 /nfs/dbraw/zinc/44/31/72/385443172.db2.gz UZNRCISMJGOEHH-AWEZNQCLSA-N 0 0 248.326 0.716 10 0 BCAERN CC[NH2+][C@]1(C(=O)[O-])CCN(C)[C@H](C)C1 ZINC000156489794 385455344 /nfs/dbraw/zinc/45/53/44/385455344.db2.gz JIFRIXMTUPPWQO-PSASIEDQSA-N 0 0 200.282 0.533 10 0 BCAERN c1cnn(C[C@H]2CN(Cc3c[nH]cn3)CCO2)c1 ZINC000179533319 385470726 /nfs/dbraw/zinc/47/07/26/385470726.db2.gz QPOKGFSJFNAXGE-GFCCVEGCSA-N 0 0 247.302 0.507 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NC1=NCCS1 ZINC000171172659 385472242 /nfs/dbraw/zinc/47/22/42/385472242.db2.gz ZZFZOYAZGJAFPK-WDSKDSINSA-N 0 0 228.273 0.015 10 0 BCAERN CC[C@](C)(O)CN[C@@H](C)c1ncn(C)n1 ZINC000309212720 385482578 /nfs/dbraw/zinc/48/25/78/385482578.db2.gz TVQFIDDZUSTYAT-WPRPVWTQSA-N 0 0 212.297 0.627 10 0 BCAERN COC[C@H](O)CN(C)c1cc(Cl)nc(C)n1 ZINC000052837030 385497528 /nfs/dbraw/zinc/49/75/28/385497528.db2.gz IGRWOICHDXEALM-MRVPVSSYSA-N 0 0 245.710 0.882 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H](C)C(C)C)C1 ZINC000309250077 385499665 /nfs/dbraw/zinc/49/96/65/385499665.db2.gz DPBMWECVTCDMHX-GARJFASQSA-N 0 0 229.320 0.887 10 0 BCAERN O=C([O-])[C@@H]1CSC([C@@H]2CC[NH2+]C2)=N1 ZINC000257822855 385499742 /nfs/dbraw/zinc/49/97/42/385499742.db2.gz DWDMFNZYXKBGKV-RITPCOANSA-N 0 0 200.263 0.194 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H](C)C2CC2)C1 ZINC000309264030 385503631 /nfs/dbraw/zinc/50/36/31/385503631.db2.gz IWTRCDQEPUZQNR-FBIMIBRVSA-N 0 0 227.304 0.641 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCSC2)C1 ZINC000309281001 385511854 /nfs/dbraw/zinc/51/18/54/385511854.db2.gz NFKGUCDIFMHVLL-OPRDCNLKSA-N 0 0 245.344 0.348 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cscn1 ZINC000282175715 385515308 /nfs/dbraw/zinc/51/53/08/385515308.db2.gz QZOFSJSXHPYZRW-BQBZGAKWSA-N 0 0 239.300 0.540 10 0 BCAERN COC(=O)[C@@H]1CCCCN1[C@@H]1CCOC1 ZINC000157126137 385488927 /nfs/dbraw/zinc/48/89/27/385488927.db2.gz ZJLUCJDNMIOECV-ZJUUUORDSA-N 0 0 213.277 0.803 10 0 BCAERN CCN(CCOCCO)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000302346041 385517267 /nfs/dbraw/zinc/51/72/67/385517267.db2.gz IFBGQJKSZNPUTJ-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1ncnc2c1ncn2C ZINC000644146691 385534220 /nfs/dbraw/zinc/53/42/20/385534220.db2.gz RBRCVICOUIPWDX-HTQZYQBOSA-N 0 0 233.275 0.953 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000282259170 385549267 /nfs/dbraw/zinc/54/92/67/385549267.db2.gz WPBPUBBZTADSDQ-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCCS2)C1 ZINC000309313215 385527315 /nfs/dbraw/zinc/52/73/15/385527315.db2.gz XVQZCLPHDGKKNS-IVZWLZJFSA-N 0 0 245.344 0.490 10 0 BCAERN Cn1c(=O)c(Cl)c(Cl)c(=O)n1C ZINC000199994562 385571066 /nfs/dbraw/zinc/57/10/66/385571066.db2.gz UXAHTPYDYCZYER-UHFFFAOYSA-N 0 0 209.032 0.391 10 0 BCAERN Cc1nc(C)c(F)c(NCC(=O)N(C)C)n1 ZINC000309423683 385577425 /nfs/dbraw/zinc/57/74/25/385577425.db2.gz DYOJBKAMBSBVLN-UHFFFAOYSA-N 0 0 226.255 0.733 10 0 BCAERN C[C@H]1C[N@@H+](C2CSC2)C[C@H]1C(=O)[O-] ZINC000306941777 385657284 /nfs/dbraw/zinc/65/72/84/385657284.db2.gz RFWUIFMKCJAPIO-POYBYMJQSA-N 0 0 201.291 0.754 10 0 BCAERN O=S(=O)(NC1(C(F)F)CC1)C1CC1 ZINC000308156971 385660279 /nfs/dbraw/zinc/66/02/79/385660279.db2.gz BMKZENWGEWETGG-UHFFFAOYSA-N 0 0 211.233 0.866 10 0 BCAERN Cc1nnsc1CN1CCO[C@@H](CO)C1 ZINC000308984360 385680284 /nfs/dbraw/zinc/68/02/84/385680284.db2.gz LMQMVRWGTAEVQO-MRVPVSSYSA-N 0 0 229.305 0.040 10 0 BCAERN C[C@H](N[C@@H]1CCCC[C@H]1O)c1ncn(C)n1 ZINC000309594895 385717312 /nfs/dbraw/zinc/71/73/12/385717312.db2.gz VXNYHZJEJAXUAR-IVZWLZJFSA-N 0 0 224.308 0.769 10 0 BCAERN CS(=O)(=O)c1cnc(C2CC2)[nH]c1=O ZINC000253577195 385683551 /nfs/dbraw/zinc/68/35/51/385683551.db2.gz WTQNUUSMYFHSHK-UHFFFAOYSA-N 0 0 214.246 0.463 10 0 BCAERN C[C@@H](O)c1ccc(S(C)(=O)=O)c(N)c1 ZINC000253566581 385683905 /nfs/dbraw/zinc/68/39/05/385683905.db2.gz JCRXHLIXDVGWDF-ZCFIWIBFSA-N 0 0 215.274 0.726 10 0 BCAERN CS(=O)(=O)c1cncnc1Br ZINC000253574712 385684411 /nfs/dbraw/zinc/68/44/11/385684411.db2.gz SZLDMQCRGCWTKA-UHFFFAOYSA-N 0 0 237.078 0.643 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000230179359 385714334 /nfs/dbraw/zinc/71/43/34/385714334.db2.gz YFFUIVASWNGVOM-KOLCDFICSA-N 0 0 237.303 0.999 10 0 BCAERN CC1(C)OCC[C@H]1NN1CCOCC1 ZINC000306948710 385670335 /nfs/dbraw/zinc/67/03/35/385670335.db2.gz UKTNAZQADDIPNV-SECBINFHSA-N 0 0 200.282 0.391 10 0 BCAERN OC[C@H](O)CSCCOCC1CC1 ZINC000185562283 385734871 /nfs/dbraw/zinc/73/48/71/385734871.db2.gz BRJDKJWARCVJDY-VIFPVBQESA-N 0 0 206.307 0.499 10 0 BCAERN Nc1cc([C@H]2CCCS2(=O)=O)on1 ZINC000259204677 385787746 /nfs/dbraw/zinc/78/77/46/385787746.db2.gz KXHOMGUTCVBABC-ZCFIWIBFSA-N 0 0 202.235 0.507 10 0 BCAERN CO[C@@H]1CCCC[C@H]1N1C[C@H](O)CO1 ZINC000307004821 385823970 /nfs/dbraw/zinc/82/39/70/385823970.db2.gz DMUCDCRNZWQKED-IVZWLZJFSA-N 0 0 201.266 0.552 10 0 BCAERN Cc1occc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112656056 385841951 /nfs/dbraw/zinc/84/19/51/385841951.db2.gz ZTHLYUIEBOQUME-VIFPVBQESA-N 0 0 246.270 0.924 10 0 BCAERN O=c1cc(Cl)ncn1CCc1cn[nH]c1 ZINC000307073457 385884578 /nfs/dbraw/zinc/88/45/78/385884578.db2.gz JNTCOEOXHFQWKM-UHFFFAOYSA-N 0 0 224.651 0.863 10 0 BCAERN O=C([O-])[C@]1(F)C[NH2+]C[C@@H]1C(F)(F)F ZINC000575535035 385902976 /nfs/dbraw/zinc/90/29/76/385902976.db2.gz OFKCRSRWHGJUCV-UCORVYFPSA-N 0 0 201.119 0.561 10 0 BCAERN C[C@H]1CC[C@@H](N(C)C(N)N=N)CS1 ZINC000575535324 385905294 /nfs/dbraw/zinc/90/52/94/385905294.db2.gz STRWSZNCJRBONG-NKWVEPMBSA-N 0 0 202.327 0.600 10 0 BCAERN COC[C@@H]([NH3+])C(=O)N(C)CC1CCCCC1 ZINC000088003303 385920150 /nfs/dbraw/zinc/92/01/50/385920150.db2.gz IMWGXLOXGALAJM-LLVKDONJSA-N 0 0 228.336 0.999 10 0 BCAERN O=S1(=O)CCN1Cc1cc(Cl)ccn1 ZINC000307128592 385927605 /nfs/dbraw/zinc/92/76/05/385927605.db2.gz JLMBEZUGTHHHBQ-UHFFFAOYSA-N 0 0 232.692 0.880 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1cnno1 ZINC000616640684 385864928 /nfs/dbraw/zinc/86/49/28/385864928.db2.gz ZZRDUPZIPJHNBF-SSDOTTSWSA-N 0 0 227.220 0.599 10 0 BCAERN COCCO[C@H]1CCN(C(=O)[C@@H](C)COC)C1 ZINC000187984038 386007969 /nfs/dbraw/zinc/00/79/69/386007969.db2.gz WJRIQUJTPLCTEF-QWRGUYRKSA-N 0 0 245.319 0.533 10 0 BCAERN Cc1nc(C)c(F)c(N[C@@H]2COC[C@@H]2O)n1 ZINC000309883499 386034009 /nfs/dbraw/zinc/03/40/09/386034009.db2.gz WWGWSHRXEPUZBR-SFYZADRCSA-N 0 0 227.239 0.404 10 0 BCAERN CC(=O)Oc1ccc([C@@H](CO)NO)cc1O ZINC000309216174 385996169 /nfs/dbraw/zinc/99/61/69/385996169.db2.gz KTAUKLMCMZWEBK-MRVPVSSYSA-N 0 0 227.216 0.330 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1nccc(CO)n1 ZINC000336773536 386107238 /nfs/dbraw/zinc/10/72/38/386107238.db2.gz YWBGENABQIFENQ-VXNVDRBHSA-N 0 0 209.249 0.558 10 0 BCAERN Cc1ccc([C@H](C)N[C@H](C)C(=O)NC(N)=O)o1 ZINC000037977817 386110912 /nfs/dbraw/zinc/11/09/12/386110912.db2.gz URDNDGHKZUEILE-JGVFFNPUSA-N 0 0 239.275 0.822 10 0 BCAERN C[C@H]1C(=O)NNC12CN(C(=O)OC(C)(C)C)C2 ZINC000575567034 386085688 /nfs/dbraw/zinc/08/56/88/386085688.db2.gz ZZTCEMMOQUSWNT-ZETCQYMHSA-N 0 0 241.291 0.246 10 0 BCAERN CC(=O)N[C@H]1Cc2c(cccc2O)C1=O ZINC000164081370 386158046 /nfs/dbraw/zinc/15/80/46/386158046.db2.gz XRYZJSDYGLCWOM-VIFPVBQESA-N 0 0 205.213 0.636 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1cnco1 ZINC000616648451 386167771 /nfs/dbraw/zinc/16/77/71/386167771.db2.gz MFVGCLGJNNQNJO-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H](C)N1CCN(C)CC1 ZINC000112858817 386128265 /nfs/dbraw/zinc/12/82/65/386128265.db2.gz AREQYBTYGRMRGD-NWDGAFQWSA-N 0 0 241.379 0.783 10 0 BCAERN NC(=O)[C@@]1(O)CCCN(C(=O)NCC2CC2)C1 ZINC000334463577 386130112 /nfs/dbraw/zinc/13/01/12/386130112.db2.gz ZLQXICQJQOAFHN-LLVKDONJSA-N 0 0 241.291 0.468 10 0 BCAERN O=C(c1c[nH]cn1)N1CC(n2cccn2)C1 ZINC000585571137 386243717 /nfs/dbraw/zinc/24/37/17/386243717.db2.gz ZZRTXDWDAOCDTK-UHFFFAOYSA-N 0 0 217.232 0.303 10 0 BCAERN OCCN1CCCOC[C@@H]1OC(F)(F)F ZINC000616599197 386251155 /nfs/dbraw/zinc/25/11/55/386251155.db2.gz ISVGQPXMKBVQTC-ZETCQYMHSA-N 0 0 229.198 0.564 10 0 BCAERN C[C@H](NC[C@@H](O)C(C)(C)C)c1ncn(C)n1 ZINC000336730859 386289054 /nfs/dbraw/zinc/28/90/54/386289054.db2.gz DYVDDUZRNADHRR-DTWKUNHWSA-N 0 0 226.324 0.873 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@@H]1CCO ZINC000336688643 386350499 /nfs/dbraw/zinc/35/04/99/386350499.db2.gz GDTXPRNCSHXHSP-SNVBAGLBSA-N 0 0 239.323 0.601 10 0 BCAERN CC(C)C(=O)N1CCc2c(ncn2C)C1 ZINC000366669270 386364778 /nfs/dbraw/zinc/36/47/78/386364778.db2.gz FRIKKXVSYSCQRP-UHFFFAOYSA-N 0 0 207.277 0.961 10 0 BCAERN OC[C@@H]1C[N@H+](CC[C@H]2CCCCO2)CCO1 ZINC000347460603 386413513 /nfs/dbraw/zinc/41/35/13/386413513.db2.gz GWIWGNSLVCDBSN-NEPJUHHUSA-N 0 0 229.320 0.639 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)[C@@H]1CCCO1 ZINC000399156761 386426370 /nfs/dbraw/zinc/42/63/70/386426370.db2.gz AGFPAMYMUIRHIY-AEJSXWLSSA-N 0 0 213.277 0.537 10 0 BCAERN CN=[S@](C)(=O)c1ncccc1C(=O)OC ZINC000521399792 386435274 /nfs/dbraw/zinc/43/52/74/386435274.db2.gz OVIJWESLXQQAKH-OAHLLOKOSA-N 0 0 228.273 0.955 10 0 BCAERN COC[C@H](C)NCc1nnc2n1CCCC2 ZINC000165015650 386490329 /nfs/dbraw/zinc/49/03/29/386490329.db2.gz XAATUEQMNMEYFD-VIFPVBQESA-N 0 0 224.308 0.739 10 0 BCAERN O=C1Nc2nccc(Br)c2C1=O ZINC000299889730 386497920 /nfs/dbraw/zinc/49/79/20/386497920.db2.gz NXSOASIUUPPXQX-UHFFFAOYSA-N 0 0 227.017 0.979 10 0 BCAERN Cc1nsc(N2CCC[C@@H]2C(=O)N(C)C)n1 ZINC000267181265 386506333 /nfs/dbraw/zinc/50/63/33/386506333.db2.gz FNZRYQFZQNSZBT-MRVPVSSYSA-N 0 0 240.332 0.904 10 0 BCAERN Nc1ccc(N2CCC3(C2)OCCO3)cn1 ZINC000306893493 386520657 /nfs/dbraw/zinc/52/06/57/386520657.db2.gz JOZARSMCUQKGOS-UHFFFAOYSA-N 0 0 221.260 0.617 10 0 BCAERN COC(=O)[C@H]1NCC12CCC(OC)CC2 ZINC000521401409 386455630 /nfs/dbraw/zinc/45/56/30/386455630.db2.gz YIQHOHGEELIIOZ-INWMGODYSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@@H](O)CCCN1CCn2ccnc2C1 ZINC000062256032 386576975 /nfs/dbraw/zinc/57/69/75/386576975.db2.gz VNTSGNNOBIFESA-SNVBAGLBSA-N 0 0 209.293 0.860 10 0 BCAERN CCOc1c(O)cc(C#N)cc1C(N)=O ZINC000575643660 386583153 /nfs/dbraw/zinc/58/31/53/386583153.db2.gz INMUGTHBVIFVGO-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN COC1(C(=O)N2CCO[C@H](CO)C2)CCCC1 ZINC000519678886 386531518 /nfs/dbraw/zinc/53/15/18/386531518.db2.gz AWXXOVXFBUDZIP-JTQLQIEISA-N 0 0 243.303 0.165 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)Cc1ccn(C)n1 ZINC000335455942 386534054 /nfs/dbraw/zinc/53/40/54/386534054.db2.gz VIEBLTCELUUFHC-GXSJLCMTSA-N 0 0 237.303 0.334 10 0 BCAERN NS(=O)(=O)c1cnc2n1CCCCC2 ZINC000238853881 386536588 /nfs/dbraw/zinc/53/65/88/386536588.db2.gz LNIDTIRZFGHCAN-UHFFFAOYSA-N 0 0 215.278 0.257 10 0 BCAERN O=C(NCc1ccno1)[C@H]1CC(F)(F)CN1 ZINC000335463675 386548725 /nfs/dbraw/zinc/54/87/25/386548725.db2.gz NAXIUSOFFFRLKU-SSDOTTSWSA-N 0 0 231.202 0.288 10 0 BCAERN COC(=O)Cc1c(N)c(O)ccc1OC ZINC000575639441 386560441 /nfs/dbraw/zinc/56/04/41/386560441.db2.gz BNTCMWXSEOAYKS-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1c(N)cc(OC)cc1O ZINC000575640826 386571572 /nfs/dbraw/zinc/57/15/72/386571572.db2.gz XQXKQQGDKUITCA-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN O=c1c(NCCn2ccnn2)nccn1C1CC1 ZINC000136314318 386573444 /nfs/dbraw/zinc/57/34/44/386573444.db2.gz DJTLYWQQYNRXBQ-UHFFFAOYSA-N 0 0 246.274 0.282 10 0 BCAERN Cn1cc(Cl)c(CNC(N)=S)n1 ZINC000307469778 386677918 /nfs/dbraw/zinc/67/79/18/386677918.db2.gz UHDBNDCQSXDIGP-UHFFFAOYSA-N 0 0 204.686 0.407 10 0 BCAERN COC(=O)[C@H](C)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000246802362 386678944 /nfs/dbraw/zinc/67/89/44/386678944.db2.gz AZTFPSJWJAWNKY-VHSXEESVSA-N 0 0 237.303 0.771 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@@H]1CSC[C@H]1C ZINC000307506301 386698148 /nfs/dbraw/zinc/69/81/48/386698148.db2.gz QOUHEQXCSVSMMP-BWZBUEFSSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@H](CO)[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] ZINC000307581939 386737276 /nfs/dbraw/zinc/73/72/76/386737276.db2.gz SXLBCWKNUNBCSN-XFWSIPNHSA-N 0 0 213.277 0.552 10 0 BCAERN O=C([C@H]1CCSC1)N1CCCC(=O)C1 ZINC000133906011 386737934 /nfs/dbraw/zinc/73/79/34/386737934.db2.gz HIGNJWKPKOCURU-QMMMGPOBSA-N 0 0 213.302 0.931 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccon1 ZINC000616616184 386739711 /nfs/dbraw/zinc/73/97/11/386739711.db2.gz OHWWBJAZRSSSPT-QMMMGPOBSA-N 0 0 231.277 0.405 10 0 BCAERN Cc1sc(C(=O)N[C@@H](C)CO)cc1N ZINC000040303465 386714811 /nfs/dbraw/zinc/71/48/11/386714811.db2.gz QKUIKOIYEOLFDA-YFKPBYRVSA-N 0 0 214.290 0.749 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cc[nH]n1 ZINC000616615670 386721776 /nfs/dbraw/zinc/72/17/76/386721776.db2.gz RYSDAMRUGRVFNF-MRVPVSSYSA-N 0 0 230.293 0.140 10 0 BCAERN CCn1ccnc1CN(C[C@@H](C)O)[C@@H](C)CO ZINC000190856558 386722860 /nfs/dbraw/zinc/72/28/60/386722860.db2.gz VDUWZFGYCSFBJO-WDEREUQCSA-N 0 0 241.335 0.467 10 0 BCAERN CC(C)C(=O)N1CC[C@H](n2ccnn2)C1 ZINC000585321492 386758851 /nfs/dbraw/zinc/75/88/51/386758851.db2.gz VCZUJBKSKMENAO-VIFPVBQESA-N 0 0 208.265 0.708 10 0 BCAERN CC[C@H](Nc1nccc(OC)n1)C(N)=O ZINC000292263931 386760299 /nfs/dbraw/zinc/76/02/99/386760299.db2.gz IGXDPZIXZGPDAA-LURJTMIESA-N 0 0 210.237 0.161 10 0 BCAERN Nc1nccnc1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000269436452 386792824 /nfs/dbraw/zinc/79/28/24/386792824.db2.gz RYXMFUKNLIQIIM-SFYZADRCSA-N 0 0 236.275 0.092 10 0 BCAERN O=C1C[C@@H](c2ccncc2Br)NN1 ZINC000575451303 386800766 /nfs/dbraw/zinc/80/07/66/386800766.db2.gz VIIILGFYMZDLRR-ZETCQYMHSA-N 0 0 242.076 0.910 10 0 BCAERN CSC[C@H](C)N(C)c1ccc2nnnn2n1 ZINC000301337056 386836184 /nfs/dbraw/zinc/83/61/84/386836184.db2.gz OKJYVNVGGZVXBO-ZETCQYMHSA-N 0 0 238.320 0.707 10 0 BCAERN CC[C@@H](C)[C@@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000301825910 386882954 /nfs/dbraw/zinc/88/29/54/386882954.db2.gz IZTPOLNNTFBQTA-HTRCEHHLSA-N 0 0 248.290 0.665 10 0 BCAERN CC[C@@H](C)[C@H](Nc1nccc(OC)n1)C(N)=O ZINC000301857834 386887111 /nfs/dbraw/zinc/88/71/11/386887111.db2.gz RYWTYYGRELVCHO-APPZFPTMSA-N 0 0 238.291 0.797 10 0 BCAERN CC[C@@H](C)[C@@H](Nc1nccc(OC)n1)C(N)=O ZINC000301857839 386887223 /nfs/dbraw/zinc/88/72/23/386887223.db2.gz RYWTYYGRELVCHO-VXNVDRBHSA-N 0 0 238.291 0.797 10 0 BCAERN CC(C)CCNC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040177276 386902361 /nfs/dbraw/zinc/90/23/61/386902361.db2.gz KFOTTYXCKYSZRB-NXEZZACHSA-N 0 0 242.319 0.442 10 0 BCAERN CC(C)(C)NC(=O)CN1C[C@@H](F)C[C@@H]1CO ZINC000368423119 386971842 /nfs/dbraw/zinc/97/18/42/386971842.db2.gz AXKXRJVASHAOMV-DTWKUNHWSA-N 0 0 232.299 0.306 10 0 BCAERN CC(=O)OCc1cc(=O)n2oc(C)cc2n1 ZINC000015734193 386974158 /nfs/dbraw/zinc/97/41/58/386974158.db2.gz RRQVFNPJUKGGJK-UHFFFAOYSA-N 0 0 222.200 0.659 10 0 BCAERN Cc1nc(N2C(=O)c3ccccc3C2=O)n[nH]1 ZINC000575574778 386976240 /nfs/dbraw/zinc/97/62/40/386976240.db2.gz ADHZRHOKHBTEOO-UHFFFAOYSA-N 0 0 228.211 0.914 10 0 BCAERN O=C([C@@H]1CCOC1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398791434 386993282 /nfs/dbraw/zinc/99/32/82/386993282.db2.gz PWTNFEWQXVYWFL-IRCOFANPSA-N 0 0 239.315 0.642 10 0 BCAERN COC(=O)COc1cc(C(F)(F)F)nn1C ZINC000575423819 387038802 /nfs/dbraw/zinc/03/88/02/387038802.db2.gz RPINWJLJBOCPJU-UHFFFAOYSA-N 0 0 238.165 0.991 10 0 BCAERN CC(C)[C@@H](C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000096832821 387053798 /nfs/dbraw/zinc/05/37/98/387053798.db2.gz DXXRXOXRNVOCCX-DTWKUNHWSA-N 0 0 212.293 0.531 10 0 BCAERN NC(=[NH2+])N[C@@H](CC(=O)[O-])c1cccc(N)c1 ZINC000575434231 387057855 /nfs/dbraw/zinc/05/78/55/387057855.db2.gz VINFNYYLFVYCAN-QMMMGPOBSA-N 0 0 222.248 0.268 10 0 BCAERN NC(=[NH2+])N[C@H](CC(=O)[O-])c1cccc(N)c1 ZINC000575434229 387057896 /nfs/dbraw/zinc/05/78/96/387057896.db2.gz VINFNYYLFVYCAN-MRVPVSSYSA-N 0 0 222.248 0.268 10 0 BCAERN O=C(NC1Cc2ccccc2C1)[C@@H]1CNC(=O)C1 ZINC000185732150 387058760 /nfs/dbraw/zinc/05/87/60/387058760.db2.gz ADLQZIJWINYGAD-NSHDSACASA-N 0 0 244.294 0.406 10 0 BCAERN NS(=O)(=O)c1cnc(C2CC2)s1 ZINC000575466434 387065631 /nfs/dbraw/zinc/06/56/31/387065631.db2.gz CUTUJIXRCUHALE-UHFFFAOYSA-N 0 0 204.276 0.668 10 0 BCAERN CCCC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000117293412 387015640 /nfs/dbraw/zinc/01/56/40/387015640.db2.gz TVAYFAVUMKXOFU-NSHDSACASA-N 0 0 228.336 0.966 10 0 BCAERN CC[C@H]1CN(C(=O)COC)CCN1CCOC ZINC000117306887 387017304 /nfs/dbraw/zinc/01/73/04/387017304.db2.gz UTKUMMOBPSGVPN-NSHDSACASA-N 0 0 244.335 0.202 10 0 BCAERN Cc1nc(C(=O)N2CCOC[C@@H]2C)c[nH]1 ZINC000264789940 387017421 /nfs/dbraw/zinc/01/74/21/387017421.db2.gz XRJZUFKPHSDVMN-ZETCQYMHSA-N 0 0 209.249 0.579 10 0 BCAERN COC(=O)C1C[C@]2(CCC(=O)N2)CCC1=O ZINC000100074600 387019669 /nfs/dbraw/zinc/01/96/69/387019669.db2.gz IVNUMTFRXRQOBV-LLVKDONJSA-N 0 0 225.244 0.804 10 0 BCAERN COCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398931157 387022600 /nfs/dbraw/zinc/02/26/00/387022600.db2.gz SRJCDVADEFUGAD-IVZWLZJFSA-N 0 0 213.277 0.252 10 0 BCAERN CN1CCOC[C@H]1C1=NC(=O)CS1 ZINC000575456419 387027995 /nfs/dbraw/zinc/02/79/95/387027995.db2.gz UQZVXAOYDHAUDS-LURJTMIESA-N 0 0 200.263 0.852 10 0 BCAERN Cn1nc(Br)cc1-c1noc(=O)[nH]1 ZINC000575468134 387081392 /nfs/dbraw/zinc/08/13/92/387081392.db2.gz YPIKGLAVJZZIJF-UHFFFAOYSA-N 0 0 245.036 0.526 10 0 BCAERN O=C1NCC[C@@H]1Cc1ccnc(Cl)n1 ZINC000306193830 387082592 /nfs/dbraw/zinc/08/25/92/387082592.db2.gz VCXCOBNAJXHPHF-ZCFIWIBFSA-N 0 0 211.652 0.809 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@H](C)C1 ZINC000068195685 387100121 /nfs/dbraw/zinc/10/01/21/387100121.db2.gz PGKNBWPGOZDKJL-JGVFFNPUSA-N 0 0 213.281 0.302 10 0 BCAERN CN1C(=S)N=NC1N1CC[C@H](F)C1 ZINC000575470834 387104092 /nfs/dbraw/zinc/10/40/92/387104092.db2.gz CJUUDPFMLZMETI-YFKPBYRVSA-N 0 0 202.258 0.652 10 0 BCAERN Nc1c(Br)cnn1C1COC1 ZINC000575472115 387111623 /nfs/dbraw/zinc/11/16/23/387111623.db2.gz XPWCAEGADGHYQQ-UHFFFAOYSA-N 0 0 218.054 0.799 10 0 BCAERN CCCCOC[C@@H](O)Cn1nnc(C2CC2)n1 ZINC000193417647 387145801 /nfs/dbraw/zinc/14/58/01/387145801.db2.gz ZQWTYXQNCLHGMS-JTQLQIEISA-N 0 0 240.307 0.728 10 0 BCAERN COC(=O)C1(CNC(=O)N[C@H]2C[C@@H]2C)CC1 ZINC000186851821 387148843 /nfs/dbraw/zinc/14/88/43/387148843.db2.gz XOUDFKQOMKWMHF-YUMQZZPRSA-N 0 0 226.276 0.647 10 0 BCAERN CCCCNC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393292448 387153012 /nfs/dbraw/zinc/15/30/12/387153012.db2.gz AUMOKYNBRMGXBO-BDAKNGLRSA-N 0 0 227.308 0.753 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)OC1CCC1 ZINC000393307547 387154811 /nfs/dbraw/zinc/15/48/11/387154811.db2.gz ABVSAIHDMIZVFR-APPZFPTMSA-N 0 0 226.276 0.932 10 0 BCAERN CCOC(=O)c1nnc([C@@H]2CCC[NH2+]2)[n-]1 ZINC000085443360 387154926 /nfs/dbraw/zinc/15/49/26/387154926.db2.gz NONKSYXBBZHGBX-LURJTMIESA-N 0 0 210.237 0.406 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1cnccc1C ZINC000135558369 387156044 /nfs/dbraw/zinc/15/60/44/387156044.db2.gz VKKCYLYDNCAYRO-UWVGGRQHSA-N 0 0 224.260 0.314 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1nccs1 ZINC000575587236 387156274 /nfs/dbraw/zinc/15/62/74/387156274.db2.gz CVQWMAUKTKVNKP-NKWVEPMBSA-N 0 0 200.263 0.705 10 0 BCAERN COc1cc2cnn(C)c(=O)c2cc1OC ZINC000536957978 387171596 /nfs/dbraw/zinc/17/15/96/387171596.db2.gz GTLVCHMKYZNVLQ-UHFFFAOYSA-N 0 0 220.228 0.951 10 0 BCAERN COc1cc2c(cnn(C)c2=O)cc1O ZINC000536960348 387172567 /nfs/dbraw/zinc/17/25/67/387172567.db2.gz ZMXCZTXXIBWILF-UHFFFAOYSA-N 0 0 206.201 0.648 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](O)[C@@H](C)C2)O1 ZINC000229544113 387178024 /nfs/dbraw/zinc/17/80/24/387178024.db2.gz NWOPNWAIQRGKEA-LNFKQOIKSA-N 0 0 227.304 0.783 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@]1(C)CC[NH2+]C1)C(=O)[O-] ZINC000062898300 387179537 /nfs/dbraw/zinc/17/95/37/387179537.db2.gz SFQDBDWPRVNLEY-SKDRFNHKSA-N 0 0 242.319 0.746 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCO1 ZINC000120731690 387193716 /nfs/dbraw/zinc/19/37/16/387193716.db2.gz HCZBUURWVUSHKF-BBBLOLIVSA-N 0 0 242.319 0.585 10 0 BCAERN O=C1N[C@@H]2[NH2+]C=C[C@H]2C=C1Br ZINC000575441043 387137683 /nfs/dbraw/zinc/13/76/83/387137683.db2.gz OUVYCOZMZXPJIK-NJGYIYPDSA-N 0 0 215.050 0.454 10 0 BCAERN CC[C@H](NC(=O)c1c(O)cccc1F)C(N)=O ZINC000292855216 387211643 /nfs/dbraw/zinc/21/16/43/387211643.db2.gz OCGUDHRYKNDEJQ-ZETCQYMHSA-N 0 0 240.234 0.525 10 0 BCAERN OCC1N=NC(=S)N1C1CSC1 ZINC000575593394 387225950 /nfs/dbraw/zinc/22/59/50/387225950.db2.gz DHHWPEUWXQQHCE-UHFFFAOYSA-N 0 0 203.292 0.347 10 0 BCAERN C[C@@H](O)CCNC(=O)NC1CCC(O)CC1 ZINC000114817912 387229845 /nfs/dbraw/zinc/22/98/45/387229845.db2.gz HREHBYRHLDVQHK-XNWIYYODSA-N 0 0 230.308 0.360 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NC[C@@]1(O)CCOC1 ZINC000230175577 387240154 /nfs/dbraw/zinc/24/01/54/387240154.db2.gz UJIWEEXUKLFZRJ-FOGDFJRCSA-N 0 0 227.304 0.690 10 0 BCAERN CC(C)CC(=O)N[C@@H](C(=O)NCCO)C(C)C ZINC000097464366 387248438 /nfs/dbraw/zinc/24/84/38/387248438.db2.gz XVQCGWMSTRYBOP-LLVKDONJSA-N 0 0 244.335 0.282 10 0 BCAERN COc1c(CNc2nnco2)c(C)nn1C ZINC000284998452 387248590 /nfs/dbraw/zinc/24/85/90/387248590.db2.gz CVIDFPGYPNCCEL-UHFFFAOYSA-N 0 0 223.236 0.732 10 0 BCAERN Cn1ncc(Br)c1CNC(N)=S ZINC000575484291 387197296 /nfs/dbraw/zinc/19/72/96/387197296.db2.gz TWDQIIWFHALRRN-UHFFFAOYSA-N 0 0 249.137 0.516 10 0 BCAERN C[C@H]1N[C@H](C)N(CC2CSC2)C1=O ZINC000575490330 387263585 /nfs/dbraw/zinc/26/35/85/387263585.db2.gz KIBKCUSECOHXOR-RQJHMYQMSA-N 0 0 200.307 0.516 10 0 BCAERN CCN(CC)C(=O)CN1[C@H](C)COC[C@H]1C ZINC000120952326 387284846 /nfs/dbraw/zinc/28/48/46/387284846.db2.gz SPIQKOUQCYETDB-GHMZBOCLSA-N 0 0 228.336 0.964 10 0 BCAERN O=C1NCC[S@@](=O)[C@@H]1c1ccccc1 ZINC000575601597 387362410 /nfs/dbraw/zinc/36/24/10/387362410.db2.gz FAZHBQBWCKPWCG-YMTOWFKASA-N 0 0 209.270 0.606 10 0 BCAERN NC(=O)c1nn2c(c1Br)OCCC2 ZINC000575602868 387367308 /nfs/dbraw/zinc/36/73/08/387367308.db2.gz YTXSMLUTBAJRRI-UHFFFAOYSA-N 0 0 246.064 0.527 10 0 BCAERN NC(=O)c1cnn(C(F)(F)Br)c1 ZINC000575602255 387369026 /nfs/dbraw/zinc/36/90/26/387369026.db2.gz WITPHQKUVQNXHR-UHFFFAOYSA-N 0 0 240.007 0.884 10 0 BCAERN Cn1c(Cl)ncc1C(=O)C(C)(C)[NH3+] ZINC000575506227 387372850 /nfs/dbraw/zinc/37/28/50/387372850.db2.gz CZTWUSZAYPXTLK-UHFFFAOYSA-N 0 0 201.657 0.994 10 0 BCAERN CCn1cc(C(N)=O)nc1Br ZINC000575496327 387332935 /nfs/dbraw/zinc/33/29/35/387332935.db2.gz LVKSPNXEOYTXFS-UHFFFAOYSA-N 0 0 218.054 0.764 10 0 BCAERN CNC(=O)c1cn(C)c(Br)n1 ZINC000575496509 387334807 /nfs/dbraw/zinc/33/48/07/387334807.db2.gz NTYOIWGKRXDJCO-UHFFFAOYSA-N 0 0 218.054 0.542 10 0 BCAERN O=C(CN1CCOCC1)c1ccns1 ZINC000306572096 387428580 /nfs/dbraw/zinc/42/85/80/387428580.db2.gz GQPQDYKSJPYZRN-UHFFFAOYSA-N 0 0 212.274 0.658 10 0 BCAERN O=C1NC(=O)[C@@]2(CCCSCC2)N1 ZINC000575518145 387437106 /nfs/dbraw/zinc/43/71/06/387437106.db2.gz LNUMPGMPBQMPLT-QMMMGPOBSA-N 0 0 200.263 0.482 10 0 BCAERN NNC(=S)N[C@H]1CCCC(F)(F)C1 ZINC000575521748 387454173 /nfs/dbraw/zinc/45/41/73/387454173.db2.gz IQZRNHMBWGMVBU-YFKPBYRVSA-N 0 0 209.265 0.902 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(OC)c1N ZINC000575724914 387460176 /nfs/dbraw/zinc/46/01/76/387460176.db2.gz CLLDCAPQSMLRKC-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN CN(CCOCC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000122354071 387512954 /nfs/dbraw/zinc/51/29/54/387512954.db2.gz RFHVZGDLHBMKNF-JTQLQIEISA-N 0 0 240.303 0.008 10 0 BCAERN C[C@H](NC(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000104778668 387523981 /nfs/dbraw/zinc/52/39/81/387523981.db2.gz ZBYZMUWUYPGKCW-GXSJLCMTSA-N 0 0 241.335 0.415 10 0 BCAERN CCN(C(=O)NC[C@@H]1CN(C)CCO1)C(C)C ZINC000107058584 387527960 /nfs/dbraw/zinc/52/79/60/387527960.db2.gz FSDOSPPJCQHMLF-LLVKDONJSA-N 0 0 243.351 0.757 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(O)c1N ZINC000575726328 387463886 /nfs/dbraw/zinc/46/38/86/387463886.db2.gz OEAKEAIXYWZCDO-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN CO[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000374677852 387481246 /nfs/dbraw/zinc/48/12/46/387481246.db2.gz KHPLZIHJJDLOKK-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)COC(C)C ZINC000122193922 387489636 /nfs/dbraw/zinc/48/96/36/387489636.db2.gz ODQVNQRJBJEGMM-JTQLQIEISA-N 0 0 243.303 0.966 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000575536913 387585343 /nfs/dbraw/zinc/58/53/43/387585343.db2.gz BDCVABCWVQUYHG-BWZBUEFSSA-N 0 0 202.275 0.646 10 0 BCAERN C[C@@H](NS(=O)(=O)C1CC1)[C@H]1CCCO1 ZINC000122880144 387609314 /nfs/dbraw/zinc/60/93/14/387609314.db2.gz WBOZQASYLAOUNY-VXNVDRBHSA-N 0 0 219.306 0.636 10 0 BCAERN CCCCNC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112739033 387545017 /nfs/dbraw/zinc/54/50/17/387545017.db2.gz FENOVCQBJDXARI-SECBINFHSA-N 0 0 237.307 0.692 10 0 BCAERN C[C@H](CO)Nc1cnn(C)c1Br ZINC000575532486 387549838 /nfs/dbraw/zinc/54/98/38/387549838.db2.gz WAQWHQCUCOGIOB-RXMQYKEDSA-N 0 0 234.097 0.975 10 0 BCAERN Cn1ncc(NCC(N)=O)c1Br ZINC000575532830 387553371 /nfs/dbraw/zinc/55/33/71/387553371.db2.gz XRWBQSDPROQIQD-UHFFFAOYSA-N 0 0 233.069 0.080 10 0 BCAERN C[C@@H]1CC[C@H](N2CNCC2=O)CS1 ZINC000575535065 387575627 /nfs/dbraw/zinc/57/56/27/387575627.db2.gz PVCCZRKBLHJOFO-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN O=S1(=O)CCN[C@H]2[C@@H]1CCC21CC1 ZINC000575545544 387628119 /nfs/dbraw/zinc/62/81/19/387628119.db2.gz MNQPUZNWCCIJSP-YUMQZZPRSA-N 0 0 201.291 0.316 10 0 BCAERN C[C@@H]1C[C@]1(C)NC(=O)[C@H]1CSCN1 ZINC000575551507 387649965 /nfs/dbraw/zinc/64/99/65/387649965.db2.gz ZALZTKWIFMFBDN-BHNWBGBOSA-N 0 0 200.307 0.564 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1nc2ccccn2c1=O ZINC000044183787 387674635 /nfs/dbraw/zinc/67/46/35/387674635.db2.gz XBMZISQNWHMEFU-VIFPVBQESA-N 0 0 235.287 0.903 10 0 BCAERN CC[C@H](SC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000128419788 387745248 /nfs/dbraw/zinc/74/52/48/387745248.db2.gz YZGOUVUBFQFMBW-UWVGGRQHSA-N 0 0 246.376 0.575 10 0 BCAERN CC1(C)OCC[C@@H]1CNC(=S)NN ZINC000575573623 387754381 /nfs/dbraw/zinc/75/43/81/387754381.db2.gz XKBLKYAYQHPNQT-ZCFIWIBFSA-N 0 0 203.311 0.139 10 0 BCAERN O=C1CCN(CC2CSC2)C(=O)N1 ZINC000575558660 387698957 /nfs/dbraw/zinc/69/89/57/387698957.db2.gz SDOHJSKYSCYTHR-UHFFFAOYSA-N 0 0 200.263 0.291 10 0 BCAERN COc1cc([C@]2([NH3+])CCOC2)sn1 ZINC000575557446 387699197 /nfs/dbraw/zinc/69/91/97/387699197.db2.gz UMNOEFCFCTUPQP-QMMMGPOBSA-N 0 0 200.263 0.726 10 0 BCAERN O=C(c1cncc(O)c1)N1CC[C@H](CCO)C1 ZINC000127487194 387715628 /nfs/dbraw/zinc/71/56/28/387715628.db2.gz SFIOEWJQJXIQLF-SECBINFHSA-N 0 0 236.271 0.632 10 0 BCAERN C[C@H]1C(=O)NN[C@@]12CCCS[C@H]2C ZINC000575564602 387720533 /nfs/dbraw/zinc/72/05/33/387720533.db2.gz VXQRUQLDKDCFNN-ZKWXMUAHSA-N 0 0 200.307 0.911 10 0 BCAERN O=C1CSC[C@H]1C[C@H]1COCCO1 ZINC000575566916 387732768 /nfs/dbraw/zinc/73/27/68/387732768.db2.gz HHVZKCUKGHQECK-SFYZADRCSA-N 0 0 202.275 0.724 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12COC[C@@H]2C ZINC000575566909 387733934 /nfs/dbraw/zinc/73/39/34/387733934.db2.gz WRXCLLVIQSFPSD-ARDNSNSESA-N 0 0 206.625 0.530 10 0 BCAERN CC[C@H](C)NC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000441207311 387736954 /nfs/dbraw/zinc/73/69/54/387736954.db2.gz LMBOPNITJIOMDH-DJLDLDEBSA-N 0 0 227.308 0.751 10 0 BCAERN CC[C@]1(C)COCC[N@@H+]1[C@@H](C)C(=O)[O-] ZINC000306308002 387770603 /nfs/dbraw/zinc/77/06/03/387770603.db2.gz KKPGOQHYYMBBAH-WCBMZHEXSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H]1CN(Cc2ncnn2C)C[C@H](C)O1 ZINC000157309634 387783621 /nfs/dbraw/zinc/78/36/21/387783621.db2.gz HISYUVGOKDWARA-IUCAKERBSA-N 0 0 210.281 0.424 10 0 BCAERN Clc1cnc(CNc2nn[nH]n2)s1 ZINC000306307772 387785677 /nfs/dbraw/zinc/78/56/77/387785677.db2.gz FWAFARUXNMBMGS-UHFFFAOYSA-N 0 0 216.657 0.922 10 0 BCAERN CC[C@H](NC(=O)c1ccc(Cl)nn1)C(N)=O ZINC000292758439 387821577 /nfs/dbraw/zinc/82/15/77/387821577.db2.gz IBEHIFYSKQBGPF-YFKPBYRVSA-N 0 0 242.666 0.124 10 0 BCAERN O[C@@H]1[C@H]2CO[C@H](O2)[C@@H](F)[C@@H]1Oc1ccccc1 ZINC000575629017 387827615 /nfs/dbraw/zinc/82/76/15/387827615.db2.gz GWBVVRKZDNVUIC-CSYMLDBXSA-N 0 0 240.230 0.888 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])cc(O)c1N ZINC000575638617 387832502 /nfs/dbraw/zinc/83/25/02/387832502.db2.gz DICQGFLVFPEPDK-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1ccc(N)c(N)c1OC ZINC000575638953 387833449 /nfs/dbraw/zinc/83/34/49/387833449.db2.gz YAJLAYIBAVKCAI-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)c1ccc([N+](=O)[O-])c(OC)c1N ZINC000575639528 387835832 /nfs/dbraw/zinc/83/58/32/387835832.db2.gz HUAWBCGORSDOIC-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(N)c(O)cc1OC ZINC000575639547 387836934 /nfs/dbraw/zinc/83/69/34/387836934.db2.gz JHDVPEKFPSIMDY-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1ccc(N)c(O)c1[N+](=O)[O-] ZINC000575639734 387838766 /nfs/dbraw/zinc/83/87/66/387838766.db2.gz KQVXBDRODALFSP-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1cc(O)c(OC)cc1N ZINC000575640711 387839662 /nfs/dbraw/zinc/83/96/62/387839662.db2.gz VYNIYZGDQYUHHZ-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CC(=O)NC1CN(C(=O)c2cccnc2F)C1 ZINC000288213368 387890676 /nfs/dbraw/zinc/89/06/76/387890676.db2.gz UAMHMIQDTQZBIG-UHFFFAOYSA-N 0 0 237.234 0.181 10 0 BCAERN CCOc1cc([N+](=O)[O-])cc(C(N)=O)c1C#N ZINC000575650351 387890955 /nfs/dbraw/zinc/89/09/55/387890955.db2.gz UFHWRNBCLYSSAV-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CONC(=O)N[C@@H]1COc2ccccc21 ZINC000194697518 387893568 /nfs/dbraw/zinc/89/35/68/387893568.db2.gz WLRYNJBJFUPPHK-MRVPVSSYSA-N 0 0 208.217 0.981 10 0 BCAERN CCOc1cc(C=O)c(C#N)c(C(N)=O)c1 ZINC000575645835 387876330 /nfs/dbraw/zinc/87/63/30/387876330.db2.gz SVKNIFJTABSEBY-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COC[C@@H](C)C(=O)N1CCOC[C@@]12CCOC2 ZINC000194424926 387881279 /nfs/dbraw/zinc/88/12/79/387881279.db2.gz BCOBMQSIPSWKJJ-PWSUYJOCSA-N 0 0 243.303 0.287 10 0 BCAERN CCOc1c(C(N)=O)cc(C#N)cc1[N+](=O)[O-] ZINC000575648919 387884853 /nfs/dbraw/zinc/88/48/53/387884853.db2.gz MAXSGFNTCXDZEB-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CN(C)CCO2)no1 ZINC000194620828 387887398 /nfs/dbraw/zinc/88/73/98/387887398.db2.gz RNSZVWIGGNBDNS-VIFPVBQESA-N 0 0 239.275 0.043 10 0 BCAERN CCOc1cc(C#N)c([N+](=O)[O-])c(C(N)=O)c1 ZINC000575651227 387887822 /nfs/dbraw/zinc/88/78/22/387887822.db2.gz ZHUPSKMOCSNODI-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN COc1cc([N+](=O)[O-])cc(CO)c1C#N ZINC000575649860 387887881 /nfs/dbraw/zinc/88/78/81/387887881.db2.gz VGZMMXIDAIXQGI-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CSCC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195325762 387919210 /nfs/dbraw/zinc/91/92/10/387919210.db2.gz FHFIHHRZGLTPML-SECBINFHSA-N 0 0 214.334 0.656 10 0 BCAERN C[C@@H](C(N)=O)N1CCC(c2ccnn2C)CC1 ZINC000195503300 387915694 /nfs/dbraw/zinc/91/56/94/387915694.db2.gz JCALFFLLVGZBEK-VIFPVBQESA-N 0 0 236.319 0.473 10 0 BCAERN CC(C)(C)n1cc(CN[C@@H]2C[C@H]2CO)nn1 ZINC000309637731 387954248 /nfs/dbraw/zinc/95/42/48/387954248.db2.gz TVEJLYORTHOEOC-WCBMZHEXSA-N 0 0 224.308 0.504 10 0 BCAERN Cc1cc(C(=O)O[C@H](C)C(N)=O)ccc1N ZINC000041047876 177825670 /nfs/dbraw/zinc/82/56/70/177825670.db2.gz AYUWQRKBVUGNRN-SSDOTTSWSA-N 0 0 222.244 0.608 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CC(=O)NC1CC1 ZINC000077368309 135063626 /nfs/dbraw/zinc/06/36/26/135063626.db2.gz ABKOKBXMKUSKMI-DTORHVGOSA-N 0 0 212.293 0.374 10 0 BCAERN CC(C)N(C(=O)CSC[C@H](O)CO)C(C)C ZINC000086660572 135092143 /nfs/dbraw/zinc/09/21/43/135092143.db2.gz LFDNSAJIFQVCQL-SNVBAGLBSA-N 0 0 249.376 0.718 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)COC ZINC000246203527 388020197 /nfs/dbraw/zinc/02/01/97/388020197.db2.gz XYDUISMZRCNFJN-UTLUCORTSA-N 0 0 244.335 0.688 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(C)C ZINC000066237114 388027391 /nfs/dbraw/zinc/02/73/91/388027391.db2.gz JMZLHYPDJJEOCL-SFYZADRCSA-N 0 0 200.282 0.672 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](O)C1 ZINC000163873088 388097841 /nfs/dbraw/zinc/09/78/41/388097841.db2.gz WSIKSEPNQYTKSN-UTLUCORTSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H](O)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000164218272 388170612 /nfs/dbraw/zinc/17/06/12/388170612.db2.gz XLDBPIKRNZJBDC-DJLDLDEBSA-N 0 0 201.266 0.251 10 0 BCAERN Cc1nc(NCc2cnn(C)c2C)n(C)n1 ZINC000162452775 388173351 /nfs/dbraw/zinc/17/33/51/388173351.db2.gz IPSGFPXZYBLOJF-UHFFFAOYSA-N 0 0 220.280 0.778 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1ncccc1N ZINC000324480499 388121342 /nfs/dbraw/zinc/12/13/42/388121342.db2.gz CUEVDBWBHRLYHJ-VIFPVBQESA-N 0 0 237.303 0.801 10 0 BCAERN CC[C@H](CSC)NC(=O)[C@H]1CNC(=O)C1 ZINC000162203775 388125583 /nfs/dbraw/zinc/12/55/83/388125583.db2.gz KZZKYIYRIDQJEG-HTQZYQBOSA-N 0 0 230.333 0.380 10 0 BCAERN COCCC1(CNC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000164041535 388136172 /nfs/dbraw/zinc/13/61/72/388136172.db2.gz SPYUYSRGYGJAHI-SECBINFHSA-N 0 0 240.303 0.055 10 0 BCAERN CC(=O)Nc1ccccc1OC[C@@H](O)CO ZINC000002000294 388139268 /nfs/dbraw/zinc/13/92/68/388139268.db2.gz PKALPKIBIKMTCN-VIFPVBQESA-N 0 0 225.244 0.377 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CC(F)(F)CN1 ZINC000646417355 388353809 /nfs/dbraw/zinc/35/38/09/388353809.db2.gz GRDRZAHOWRXQRN-VGMNWLOBSA-N 0 0 248.273 0.403 10 0 BCAERN N[C@H](C(=O)N[C@H]1CCC[C@H](O)C1)C(F)(F)F ZINC000646418012 388354032 /nfs/dbraw/zinc/35/40/32/388354032.db2.gz UHLCHVPXUULFTH-LYFYHCNISA-N 0 0 240.225 0.296 10 0 BCAERN NNC(=S)N[C@@H]1CCCC(F)(F)C1 ZINC000575521747 388358091 /nfs/dbraw/zinc/35/80/91/388358091.db2.gz IQZRNHMBWGMVBU-RXMQYKEDSA-N 0 0 209.265 0.902 10 0 BCAERN COC[C@@H](CNC(=O)OC(C)C)OC ZINC000234732549 388358535 /nfs/dbraw/zinc/35/85/35/388358535.db2.gz SYBRFJVGPVLWSR-MRVPVSSYSA-N 0 0 205.254 0.782 10 0 BCAERN N#C[N-]C(=O)[C@@]1(N)CC[N@H+](Cc2ccccc2)C1 ZINC000575524210 388358900 /nfs/dbraw/zinc/35/89/00/388358900.db2.gz ADSQFQVPHBFDTF-CYBMUJFWSA-N 0 0 244.298 0.187 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(OC)cc1OC ZINC000057529685 388361551 /nfs/dbraw/zinc/36/15/51/388361551.db2.gz QHQJQIIJBIIUHY-JTQLQIEISA-N 0 0 239.271 0.747 10 0 BCAERN C[C@H]1COCC[C@H]1C(=O)c1cnn(C)n1 ZINC000306673738 388386421 /nfs/dbraw/zinc/38/64/21/388386421.db2.gz OILAOLGDCDAHGB-JGVFFNPUSA-N 0 0 209.249 0.670 10 0 BCAERN CC(=O)NC1CN(c2nsnc2Cl)C1 ZINC000306860667 388387814 /nfs/dbraw/zinc/38/78/14/388387814.db2.gz DVCFNKNBOZKMQJ-UHFFFAOYSA-N 0 0 232.696 0.516 10 0 BCAERN CCOC(=O)CN(C)Cc1nnnn1C(C)C ZINC000195114501 388460746 /nfs/dbraw/zinc/46/07/46/388460746.db2.gz HGBYUIRYMBCEMZ-UHFFFAOYSA-N 0 0 241.295 0.249 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@]1(C)CCCO1 ZINC000337793107 388474125 /nfs/dbraw/zinc/47/41/25/388474125.db2.gz URIBDSKAGRGZDC-SBMIAAHKSA-N 0 0 240.303 0.339 10 0 BCAERN COC[C@H](C)CC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337715486 388474133 /nfs/dbraw/zinc/47/41/33/388474133.db2.gz HCEBVWWRSXRKPV-KXUCPTDWSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CC1(C)C ZINC000337757725 388474351 /nfs/dbraw/zinc/47/43/51/388474351.db2.gz XXRWPKRUIVMQFS-XHNCKOQMSA-N 0 0 224.304 0.816 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)COC(C)(C)C ZINC000337694138 388474418 /nfs/dbraw/zinc/47/44/18/388474418.db2.gz AFNSQQYMNNERPB-DTWKUNHWSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1CCCS1 ZINC000337800739 388474441 /nfs/dbraw/zinc/47/44/41/388474441.db2.gz YRFFDPGNTMVUDN-DJLDLDEBSA-N 0 0 242.344 0.665 10 0 BCAERN O=C(NCC1=CCCCC1)[C@H]1CNC(=O)C1 ZINC000295912287 388416115 /nfs/dbraw/zinc/41/61/15/388416115.db2.gz YNUYVJCIJZMAML-SNVBAGLBSA-N 0 0 222.288 0.739 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1cncc(O)c1 ZINC000296120159 388418313 /nfs/dbraw/zinc/41/83/13/388418313.db2.gz QOTXRCWNOUPZGR-KWQFWETISA-N 0 0 236.271 0.773 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1cncc(O)c1 ZINC000296120157 388418392 /nfs/dbraw/zinc/41/83/92/388418392.db2.gz QOTXRCWNOUPZGR-KCJUWKMLSA-N 0 0 236.271 0.773 10 0 BCAERN O=C(OC1CCC1)N1CCO[C@@H](CO)C1 ZINC000322315740 388431207 /nfs/dbraw/zinc/43/12/07/388431207.db2.gz ZUZKYCRKGPHYNR-SECBINFHSA-N 0 0 215.249 0.369 10 0 BCAERN CO[C@]1(C(=O)N2CCOC[C@@H]2C)CCOC1 ZINC000355317213 388546279 /nfs/dbraw/zinc/54/62/79/388546279.db2.gz PHILEUDIAMHISI-GXSJLCMTSA-N 0 0 229.276 0.039 10 0 BCAERN O=C(/C=C\c1ccccc1)N1CCO[C@H](CO)C1 ZINC000310543779 388484935 /nfs/dbraw/zinc/48/49/35/388484935.db2.gz CWORETWPLPNWED-FWWRYZNZSA-N 0 0 247.294 0.920 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@@]2(OC)CCOC2)C1 ZINC000356302612 388548436 /nfs/dbraw/zinc/54/84/36/388548436.db2.gz QQUZRYIVIKAGDE-MWLCHTKSSA-N 0 0 229.276 0.039 10 0 BCAERN CCOCC[N@@H+]1CCN(CCO)C[C@H]1CC ZINC000177710262 388489539 /nfs/dbraw/zinc/48/95/39/388489539.db2.gz BIFSBFFSALZSAX-GFCCVEGCSA-N 0 0 230.352 0.411 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC(C2CC2)CC1 ZINC000646769590 388491236 /nfs/dbraw/zinc/49/12/36/388491236.db2.gz PIMBWGRYOWKDPE-LLVKDONJSA-N 0 0 236.315 0.771 10 0 BCAERN CC(C)OC(=O)NCCN1CCCC1=O ZINC000405802549 388492441 /nfs/dbraw/zinc/49/24/41/388492441.db2.gz ADZPIQCOFWAZME-UHFFFAOYSA-N 0 0 214.265 0.743 10 0 BCAERN CO[C@@]1(C(=O)NCCC2(O)CCC2)CCOC1 ZINC000342630117 388497249 /nfs/dbraw/zinc/49/72/49/388497249.db2.gz KUMSPMKRLVRHLH-LBPRGKRZSA-N 0 0 243.303 0.213 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CSC[C@H]2C)CCOC1 ZINC000342339640 388497590 /nfs/dbraw/zinc/49/75/90/388497590.db2.gz FAYFGZPFDMQOIB-WCABBAIRSA-N 0 0 245.344 0.660 10 0 BCAERN CC1(C)CC(CNC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000548059843 388507207 /nfs/dbraw/zinc/50/72/07/388507207.db2.gz JHPWMAZEPLSHQO-VIFPVBQESA-N 0 0 224.304 0.675 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H]2CCSC2)CCOC1 ZINC000344651366 388509335 /nfs/dbraw/zinc/50/93/35/388509335.db2.gz ZAWLHIBJTOXOSE-KOLCDFICSA-N 0 0 245.344 0.661 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CCSC2)CCOC1 ZINC000344651365 388509430 /nfs/dbraw/zinc/50/94/30/388509430.db2.gz ZAWLHIBJTOXOSE-GXSJLCMTSA-N 0 0 245.344 0.661 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CC[C@H](O)C2)CCOC1 ZINC000356618516 388549718 /nfs/dbraw/zinc/54/97/18/388549718.db2.gz JDYBXQHTZIBSHO-JFGNBEQYSA-N 0 0 243.303 0.069 10 0 BCAERN CCN(CCCO)C(=O)[C@]1(OC)CCOC1 ZINC000356430933 388549938 /nfs/dbraw/zinc/54/99/38/388549938.db2.gz MOHDFTUWEMVCJJ-NSHDSACASA-N 0 0 231.292 0.023 10 0 BCAERN CO[C@@H](C)CCNC(=O)[C@]1(OC)CCOC1 ZINC000352574725 388535946 /nfs/dbraw/zinc/53/59/46/388535946.db2.gz BUGOCVLWJXAZAM-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000245604612 388592444 /nfs/dbraw/zinc/59/24/44/388592444.db2.gz NBRNHKOFYQXUSN-JXUBOQSCSA-N 0 0 240.303 0.195 10 0 BCAERN CCc1ccc(CN2CCOC[C@@H]2CO)nc1 ZINC000379265964 388602046 /nfs/dbraw/zinc/60/20/46/388602046.db2.gz JUFZIVOKKVQIAQ-ZDUSSCGKSA-N 0 0 236.315 0.837 10 0 BCAERN C[C@H]1CC(F)(F)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000530013256 388604752 /nfs/dbraw/zinc/60/47/52/388604752.db2.gz MCCLGCDEVJWWRE-YUMQZZPRSA-N 0 0 246.257 0.769 10 0 BCAERN CC[C@@H](NC(=O)c1ccccc1NC)C(N)=O ZINC000379303492 388606545 /nfs/dbraw/zinc/60/65/45/388606545.db2.gz QZLVOFCQHPJBHW-SECBINFHSA-N 0 0 235.287 0.722 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1C[C@@H]1C1CC1 ZINC000530088426 388607780 /nfs/dbraw/zinc/60/77/80/388607780.db2.gz LDTNHVOKNPNFNU-DSSLXXJUSA-N 0 0 209.289 0.920 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCN(C)C(=O)[C@H]1C ZINC000186068821 256862090 /nfs/dbraw/zinc/86/20/90/256862090.db2.gz UCUBUYFZZXYIOU-NXEZZACHSA-N 0 0 241.335 0.903 10 0 BCAERN COc1cc(S(N)(=O)=O)c(N)cc1C ZINC000521400391 256863242 /nfs/dbraw/zinc/86/32/42/256863242.db2.gz KAUSZQBNQOOMBH-UHFFFAOYSA-N 0 0 216.262 0.233 10 0 BCAERN Cc1cc(C(=O)CN2C(=O)CNC2=O)c(C)n1C ZINC000047821281 177731972 /nfs/dbraw/zinc/73/19/72/177731972.db2.gz KIDSKDIZKRBHJF-UHFFFAOYSA-N 0 0 249.270 0.376 10 0 BCAERN CN(C)S(=O)(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000361780952 388560193 /nfs/dbraw/zinc/56/01/93/388560193.db2.gz AMWJMVCCKOBYSQ-ZJUUUORDSA-N 0 0 248.348 0.436 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)C[C@H]1CCCO1 ZINC000385060090 388573792 /nfs/dbraw/zinc/57/37/92/388573792.db2.gz UQYQTQSUMGEJSQ-MXWKQRLJSA-N 0 0 227.304 0.927 10 0 BCAERN O=C([C@H]1CCCC12CC2)N1CCO[C@@H](CO)C1 ZINC000528865688 388579184 /nfs/dbraw/zinc/57/91/84/388579184.db2.gz UNIYWVBCYIFWRB-GHMZBOCLSA-N 0 0 239.315 0.786 10 0 BCAERN CCc1nnc(CN2CCO[C@H](C)[C@H]2C)n1C ZINC000248131208 388674500 /nfs/dbraw/zinc/67/45/00/388674500.db2.gz OMRPDHVRSAUBCK-NXEZZACHSA-N 0 0 238.335 0.987 10 0 BCAERN O=C([O-])[C@H]1C[C@H](Cc2ccccn2)C[NH2+]1 ZINC000199483137 388622300 /nfs/dbraw/zinc/62/23/00/388622300.db2.gz WVELEQPWTAAECY-WCBMZHEXSA-N 0 0 206.245 0.687 10 0 BCAERN O=C(C1CCCC1)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000403990741 388632348 /nfs/dbraw/zinc/63/23/48/388632348.db2.gz JEYUOQPYLAYKIM-NEPJUHHUSA-N 0 0 238.331 0.766 10 0 BCAERN O=C(c1ccccc1)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000403984549 388632626 /nfs/dbraw/zinc/63/26/26/388632626.db2.gz HATANQGXUNLPTM-QWHCGFSZSA-N 0 0 246.310 0.890 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000247030832 388657385 /nfs/dbraw/zinc/65/73/85/388657385.db2.gz DSRQBHCCSPHHRT-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN CSCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000124540394 388663365 /nfs/dbraw/zinc/66/33/65/388663365.db2.gz YNVDTMRKZQNXHD-MRVPVSSYSA-N 0 0 230.333 0.382 10 0 BCAERN COc1cccnc1NC[C@H]1CN(C)CCO1 ZINC000128173958 388740391 /nfs/dbraw/zinc/74/03/91/388740391.db2.gz VLEYHGDNVJMIOP-JTQLQIEISA-N 0 0 237.303 0.833 10 0 BCAERN C[C@@H](C1CC1)N(C(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000194797779 388743709 /nfs/dbraw/zinc/74/37/09/388743709.db2.gz MYFHCNWYTSDJPN-WPRPVWTQSA-N 0 0 236.315 0.912 10 0 BCAERN C[C@H](c1cccnc1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000194832588 388744403 /nfs/dbraw/zinc/74/44/03/388744403.db2.gz BJUZWRJMEBTJAI-MWLCHTKSSA-N 0 0 247.298 0.737 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@H]1CCCO ZINC000126228202 388691895 /nfs/dbraw/zinc/69/18/95/388691895.db2.gz UVUGYMMOEWWPSP-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN CN(C)S(=O)(=O)[C@H]1C[NH2+]C[C@H]1C(F)(F)F ZINC000396538648 388702671 /nfs/dbraw/zinc/70/26/71/388702671.db2.gz YYUGNJGRBQFONV-RITPCOANSA-N 0 0 246.254 0.028 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)NCCOC)C1 ZINC000194136921 388724468 /nfs/dbraw/zinc/72/44/68/388724468.db2.gz FBVISMRUJINTKA-SNVBAGLBSA-N 0 0 229.324 0.416 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@@H]1C(=O)NCC[C@@H]1C ZINC000249586887 388729361 /nfs/dbraw/zinc/72/93/61/388729361.db2.gz OMPZYHMAFCNXKR-XKNYDFJKSA-N 0 0 242.319 0.034 10 0 BCAERN CC(C)(C)C(=O)NC[C@H]1Cn2ccnc2CO1 ZINC000096269291 388813748 /nfs/dbraw/zinc/81/37/48/388813748.db2.gz ZQWZXKKTJNNMDF-VIFPVBQESA-N 0 0 237.303 0.944 10 0 BCAERN Cn1cnnc1-n1ncc(Br)c1N ZINC000575455942 388784476 /nfs/dbraw/zinc/78/44/76/388784476.db2.gz RSPFJGROTUYENI-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN CN1CCOC[C@@H]1C1=NC(=O)CS1 ZINC000575456425 388786347 /nfs/dbraw/zinc/78/63/47/388786347.db2.gz UQZVXAOYDHAUDS-ZCFIWIBFSA-N 0 0 200.263 0.852 10 0 BCAERN O=C(c1cccc2c1OCC(=O)N2)N1CCCO1 ZINC000154864100 388788602 /nfs/dbraw/zinc/78/86/02/388788602.db2.gz NYCZZZARJYBLJQ-UHFFFAOYSA-N 0 0 248.238 0.795 10 0 BCAERN Cn1ncc(N2CCNC2=O)c1Br ZINC000575466783 388838678 /nfs/dbraw/zinc/83/86/78/388838678.db2.gz UZBFPSBRXVCDRQ-UHFFFAOYSA-N 0 0 245.080 0.712 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCO[C@@H]2C)C1 ZINC000375507103 388879708 /nfs/dbraw/zinc/87/97/08/388879708.db2.gz UUXAYHVTMOWNKI-LMLFDSFASA-N 0 0 243.303 0.020 10 0 BCAERN Cc1c(C(=O)NC[C@H](O)C(C)(C)C)cnn1C ZINC000269031040 389007506 /nfs/dbraw/zinc/00/75/06/389007506.db2.gz MGMQKJHPDORUOC-JTQLQIEISA-N 0 0 239.319 0.865 10 0 BCAERN Cc1c([S@@](=O)c2ccccc2)no[n+]1[O-] ZINC000026988857 177635901 /nfs/dbraw/zinc/63/59/01/177635901.db2.gz IOAAMQFINBODEJ-OAHLLOKOSA-N 0 0 224.241 0.783 10 0 BCAERN Cc1cnn(CCNc2nnc(C)o2)c1 ZINC000275319616 389054050 /nfs/dbraw/zinc/05/40/50/389054050.db2.gz DHUDJQFWYDPQSI-UHFFFAOYSA-N 0 0 207.237 0.995 10 0 BCAERN Cc1ccc([C@@H](C)NCc2nc(=O)[nH][nH]2)o1 ZINC000273225433 389040087 /nfs/dbraw/zinc/04/00/87/389040087.db2.gz BQYOKAVASLIDOI-SSDOTTSWSA-N 0 0 222.248 0.850 10 0 BCAERN O=C([O-])[C@]1([NH2+]CC2CC2)CN2CCC1CC2 ZINC000037967513 224479484 /nfs/dbraw/zinc/47/94/84/224479484.db2.gz PPGDWGDHOPQPGH-LBPRGKRZSA-N 0 0 224.304 0.535 10 0 BCAERN NC(=O)c1cc(N2CCSCC2)ccc1N ZINC000042373203 132351238 /nfs/dbraw/zinc/35/12/38/132351238.db2.gz MNGDUJNBAUDWRL-UHFFFAOYSA-N 0 0 237.328 0.921 10 0 BCAERN Cc1ccc(N)cc1N1CCNC(=O)C1 ZINC000053734406 132363553 /nfs/dbraw/zinc/36/35/53/132363553.db2.gz SRBCLLFDMHBPKZ-UHFFFAOYSA-N 0 0 205.261 0.513 10 0 BCAERN CC1CC(C(=O)NCCOCCO)C1 ZINC000533452112 322820162 /nfs/dbraw/zinc/82/01/62/322820162.db2.gz ATAJVWSNMQPBIN-UHFFFAOYSA-N 0 0 201.266 0.158 10 0 BCAERN CCN(CC(=O)OC)Cc1nnc(C)n1CC ZINC000299635148 169730815 /nfs/dbraw/zinc/73/08/15/169730815.db2.gz ZHGIONBPPOCCJT-UHFFFAOYSA-N 0 0 240.307 0.601 10 0 BCAERN CO[C@]1(C(=O)NCCC[C@H](C)O)CCOC1 ZINC000402120034 533359549 /nfs/dbraw/zinc/35/95/49/533359549.db2.gz GOFPNRVIAKPGFO-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN C[C@@H]1CN(c2ccc(N)cc2C(N)=O)C[C@H](C)O1 ZINC000041079887 132223870 /nfs/dbraw/zinc/22/38/70/132223870.db2.gz LMHGABGHVHIRKH-DTORHVGOSA-N 0 0 249.314 0.981 10 0 BCAERN C[C@@H]1C[C@H](C)CN(c2nccc3n[nH]c(=O)n32)C1 ZINC000057346068 132300942 /nfs/dbraw/zinc/30/09/42/132300942.db2.gz RRSQFQZZKNSJIZ-DTORHVGOSA-N 0 0 247.302 0.900 10 0 BCAERN NC(=O)[C@]1(O)CCCN(c2cccc(F)n2)C1 ZINC000284674309 132306910 /nfs/dbraw/zinc/30/69/10/132306910.db2.gz QOSSYKSFCFCHPT-NSHDSACASA-N 0 0 239.250 0.037 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1ncc(F)cn1 ZINC000294960296 132307805 /nfs/dbraw/zinc/30/78/05/132307805.db2.gz JYLLKCNHKLFUSV-APPZFPTMSA-N 0 0 211.240 0.965 10 0 BCAERN NC(=O)NC(=O)CN1CCCc2cc(N)ccc21 ZINC000019875176 132328827 /nfs/dbraw/zinc/32/88/27/132328827.db2.gz YLLBIXZGMLJBBH-UHFFFAOYSA-N 0 0 248.286 0.216 10 0 BCAERN Cc1cc(N)ccc1N1CCNC(=O)C1 ZINC000034978336 132337242 /nfs/dbraw/zinc/33/72/42/132337242.db2.gz XDLVHICOJKEAEB-UHFFFAOYSA-N 0 0 205.261 0.513 10 0 BCAERN COC(=O)N1CCN(c2ncccc2N)CC1 ZINC000035367964 132338208 /nfs/dbraw/zinc/33/82/08/132338208.db2.gz MWCPRJLZIQLPTB-UHFFFAOYSA-N 0 0 236.275 0.552 10 0 BCAERN C[C@@H](O)c1c(F)cccc1N1CCNC(=O)C1 ZINC000035631415 132338714 /nfs/dbraw/zinc/33/87/14/132338714.db2.gz CDXLUQHVUZZUAO-MRVPVSSYSA-N 0 0 238.262 0.815 10 0 BCAERN Nc1c(F)cccc1N1CCNC(=O)C1 ZINC000037419020 132344450 /nfs/dbraw/zinc/34/44/50/132344450.db2.gz AGMNYULBQUNXPC-UHFFFAOYSA-N 0 0 209.224 0.344 10 0 BCAERN CNC(=O)CN1CCSc2ccc(N)cc21 ZINC000038051503 132346138 /nfs/dbraw/zinc/34/61/38/132346138.db2.gz OQWQCXXZHFSBPR-UHFFFAOYSA-N 0 0 237.328 0.927 10 0 BCAERN CCOc1ncnc(N2CCOCC2)c1N ZINC000040725236 132348672 /nfs/dbraw/zinc/34/86/72/132348672.db2.gz QEDONXLKNJUNPK-UHFFFAOYSA-N 0 0 224.264 0.294 10 0 BCAERN NC(=O)c1cc(N)cnc1N1CCSCC1 ZINC000042138356 132350929 /nfs/dbraw/zinc/35/09/29/132350929.db2.gz KVJSFXHQLBHBIE-UHFFFAOYSA-N 0 0 238.316 0.316 10 0 BCAERN NC(=O)CCN1CCCc2c(N)cccc21 ZINC000042339686 132351223 /nfs/dbraw/zinc/35/12/23/132351223.db2.gz YDOXVDRQWTZOPX-UHFFFAOYSA-N 0 0 219.288 0.897 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)CN1c1ncc(N)cn1 ZINC000042427793 132352089 /nfs/dbraw/zinc/35/20/89/132352089.db2.gz QSSNRHMZFHXZID-SFYZADRCSA-N 0 0 235.291 0.149 10 0 BCAERN OCc1cccnc1N1CCCC[C@H]1CO ZINC000042432448 132352295 /nfs/dbraw/zinc/35/22/95/132352295.db2.gz YFUJDYVDJIFLQC-NSHDSACASA-N 0 0 222.288 0.925 10 0 BCAERN Nc1ccc(N2CCS(=O)CC2)c(F)c1 ZINC000049692517 132356274 /nfs/dbraw/zinc/35/62/74/132356274.db2.gz SWGVXLJTLUCHQP-UHFFFAOYSA-N 0 0 228.292 0.977 10 0 BCAERN C[C@H](C(N)=O)N1CCCc2ccc(N)cc21 ZINC000051296641 132359828 /nfs/dbraw/zinc/35/98/28/132359828.db2.gz CMIALDCGOWKYAW-MRVPVSSYSA-N 0 0 219.288 0.895 10 0 BCAERN Nc1ccc(F)cc1N1CCNC(=O)C1 ZINC000052118808 132361939 /nfs/dbraw/zinc/36/19/39/132361939.db2.gz MELLFUCQXGXDCB-UHFFFAOYSA-N 0 0 209.224 0.344 10 0 BCAERN Cc1cc(N)cnc1N1CCS(=O)CC1 ZINC000052813234 132362527 /nfs/dbraw/zinc/36/25/27/132362527.db2.gz ZQCFJGQNHMRTMF-UHFFFAOYSA-N 0 0 225.317 0.541 10 0 BCAERN NS(=O)(=O)c1ccc2c(c1)CCCN2C=O ZINC000072416485 132396899 /nfs/dbraw/zinc/39/68/99/132396899.db2.gz XAWHCPFCUOVEEZ-UHFFFAOYSA-N 0 0 240.284 0.243 10 0 BCAERN Nc1cccc(N2CCO[C@@H](CO)C2)c1 ZINC000088091461 132427990 /nfs/dbraw/zinc/42/79/90/132427990.db2.gz WNWXHXSBHNYJCG-LLVKDONJSA-N 0 0 208.261 0.466 10 0 BCAERN CCN(CC)C(=O)N1C[C@@H](CO)OC(C)(C)C1 ZINC000163000113 133539495 /nfs/dbraw/zinc/53/94/95/133539495.db2.gz QHKBUCKBCMUGOV-JTQLQIEISA-N 0 0 244.335 0.920 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(CCO)C2CC2)O1 ZINC000088141838 133551647 /nfs/dbraw/zinc/55/16/47/133551647.db2.gz YQMLMXDOZWWGBL-PSASIEDQSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@]1(F)CCCN(C(=O)C2(CO)COC2)C1 ZINC000334528893 133687071 /nfs/dbraw/zinc/68/70/71/133687071.db2.gz XKAQNAVVVXCNRW-JTQLQIEISA-N 0 0 231.267 0.346 10 0 BCAERN CCOC1CN(C(=O)N[C@H]2CCO[C@H]2C)C1 ZINC000334797686 133747580 /nfs/dbraw/zinc/74/75/80/133747580.db2.gz KEASDKFTILOIRM-WPRPVWTQSA-N 0 0 228.292 0.594 10 0 BCAERN NC(=O)Cn1ccc(NCc2ccco2)n1 ZINC000166008446 133780150 /nfs/dbraw/zinc/78/01/50/133780150.db2.gz HOUVSTHHIYUZFJ-UHFFFAOYSA-N 0 0 220.232 0.574 10 0 BCAERN CCC(C)(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000171208282 134255965 /nfs/dbraw/zinc/25/59/65/134255965.db2.gz ICWMQBVEIVYIDZ-JTQLQIEISA-N 0 0 228.336 0.869 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@@H](C)C1 ZINC000171434371 134258413 /nfs/dbraw/zinc/25/84/13/134258413.db2.gz WTJJZQCIPMIYGU-IUCAKERBSA-N 0 0 201.266 0.516 10 0 BCAERN C[C@H]1CN(CC(=O)NCC2CC2)CCS1 ZINC000171693767 134259967 /nfs/dbraw/zinc/25/99/67/134259967.db2.gz YXDAWRUUMJDVJG-VIFPVBQESA-N 0 0 228.361 0.950 10 0 BCAERN CSCC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172751541 134269543 /nfs/dbraw/zinc/26/95/43/134269543.db2.gz VGIUHEWBOMHIOO-JTQLQIEISA-N 0 0 244.360 0.283 10 0 BCAERN C[C@H](NC(=O)C(C)(C)NS(C)(=O)=O)C1CC1 ZINC000172963558 134271315 /nfs/dbraw/zinc/27/13/15/134271315.db2.gz DSJLMZFQSMNANY-ZETCQYMHSA-N 0 0 248.348 0.229 10 0 BCAERN Cc1nnc([C@@H]2CN(C(=O)C3CC3)CCO2)[nH]1 ZINC000173547207 134275392 /nfs/dbraw/zinc/27/53/92/134275392.db2.gz ZKDCKIKEQJSFRD-VIFPVBQESA-N 0 0 236.275 0.423 10 0 BCAERN COCC[C@](C)(O)CNC(=O)[C@H](C)COC ZINC000174875950 134285176 /nfs/dbraw/zinc/28/51/76/134285176.db2.gz ZNTXOSRFFIIROQ-KOLCDFICSA-N 0 0 233.308 0.173 10 0 BCAERN C[C@@H](CS(C)(=O)=O)C(=O)N[C@H](C)C1CC1 ZINC000176436939 134291704 /nfs/dbraw/zinc/29/17/04/134291704.db2.gz AGCDPDPOYQQXLB-JGVFFNPUSA-N 0 0 233.333 0.582 10 0 BCAERN CNC(=O)[C@H](NC(=O)CCCOC)C(C)C ZINC000178676890 134313010 /nfs/dbraw/zinc/31/30/10/134313010.db2.gz KQCXJUWYAFEMDZ-SNVBAGLBSA-N 0 0 230.308 0.300 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCCn3ncnc32)c1 ZINC000179066068 134314472 /nfs/dbraw/zinc/31/44/72/134314472.db2.gz ZLUSBOOMHSSMSS-QMMMGPOBSA-N 0 0 246.274 0.277 10 0 BCAERN Cc1cnc([C@H](C)NC[C@H]2CN(C)CCO2)o1 ZINC000220940198 134314851 /nfs/dbraw/zinc/31/48/51/134314851.db2.gz JZDLHXBNTVLACO-QWRGUYRKSA-N 0 0 239.319 0.964 10 0 BCAERN C[C@H](CO)N(C)Cc1nnc(C2CC2)n1C ZINC000179310032 134320408 /nfs/dbraw/zinc/32/04/08/134320408.db2.gz QMPXHCQWCSKMDP-MRVPVSSYSA-N 0 0 224.308 0.505 10 0 BCAERN C[Si](C)(C)CN1CCOC[C@H]1C(N)=O ZINC000179725332 134320429 /nfs/dbraw/zinc/32/04/29/134320429.db2.gz AJCJVERKKLWGNF-QMMMGPOBSA-N 0 0 216.357 0.050 10 0 BCAERN C[C@@H]1CCN(C(=O)Cc2cc[nH]n2)C[C@@H]1O ZINC000221907063 134326752 /nfs/dbraw/zinc/32/67/52/134326752.db2.gz MTOLZNODXSIXFR-SCZZXKLOSA-N 0 0 223.276 0.182 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cccnc1Cl ZINC000184004146 134356349 /nfs/dbraw/zinc/35/63/49/134356349.db2.gz WMVGKEOLRVYHOD-NXEZZACHSA-N 0 0 242.706 0.663 10 0 BCAERN O=C(c1ccc2c(c1)NC(=O)C2)N1CC[C@H](O)C1 ZINC000225648345 134356537 /nfs/dbraw/zinc/35/65/37/134356537.db2.gz MANKSDSLULBXHR-JTQLQIEISA-N 0 0 246.266 0.388 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCCC[C@H]1CO ZINC000225655517 134356743 /nfs/dbraw/zinc/35/67/43/134356743.db2.gz VVTVOIPJROXTQS-WDEREUQCSA-N 0 0 245.319 0.317 10 0 BCAERN CCO[C@@H]1C[C@H](NC(=O)NC)C12CCOCC2 ZINC000184706511 134368590 /nfs/dbraw/zinc/36/85/90/134368590.db2.gz UDUVNXJJOODGAS-VHSXEESVSA-N 0 0 242.319 0.890 10 0 BCAERN COCC(=O)NC1CN(C(=O)CC(C)(C)C)C1 ZINC000185225049 134375576 /nfs/dbraw/zinc/37/55/76/134375576.db2.gz BTHFUALEIVTHBR-UHFFFAOYSA-N 0 0 242.319 0.396 10 0 BCAERN CNC(=O)[C@H](NC(=O)CCCC(C)=O)C(C)C ZINC000185273438 134375960 /nfs/dbraw/zinc/37/59/60/134375960.db2.gz GAUXZAKLSCZGHB-LLVKDONJSA-N 0 0 242.319 0.633 10 0 BCAERN C[C@@H](CO)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000187704346 134480876 /nfs/dbraw/zinc/48/08/76/134480876.db2.gz LEEJIWPVLLMSFW-MRVPVSSYSA-N 0 0 248.282 0.539 10 0 BCAERN CC[C@](C)(CCO)Nc1ccc2nnnn2n1 ZINC000230216706 134491139 /nfs/dbraw/zinc/49/11/39/134491139.db2.gz MHRPBXREUSBPLF-SNVBAGLBSA-N 0 0 236.279 0.482 10 0 BCAERN C[C@@]1(O)CCCN(C(=O)N2CCOCC2)CC1 ZINC000230348543 134497491 /nfs/dbraw/zinc/49/74/91/134497491.db2.gz AZEYZNHCEXANNO-GFCCVEGCSA-N 0 0 242.319 0.676 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1CC=CC1 ZINC000188854135 134538187 /nfs/dbraw/zinc/53/81/87/134538187.db2.gz QQJPYPHLLXRVTL-SECBINFHSA-N 0 0 222.288 0.690 10 0 BCAERN O=C(NC1CN(C(=O)[C@H]2C[C@@H]2C2CC2)C1)C1CC1 ZINC000189507505 134547666 /nfs/dbraw/zinc/54/76/66/134547666.db2.gz FDUFKFUEXAGADP-NEPJUHHUSA-N 0 0 248.326 0.770 10 0 BCAERN O=C(NC1CN(C(=O)NCC2CC2)C1)C1CC1 ZINC000190118169 134557726 /nfs/dbraw/zinc/55/77/26/134557726.db2.gz NPTWRLDZTBVMHY-UHFFFAOYSA-N 0 0 237.303 0.316 10 0 BCAERN COCCOCC(=O)NC[C@@H]1CCCC[C@H]1O ZINC000085982627 134560845 /nfs/dbraw/zinc/56/08/45/134560845.db2.gz SXYHCLYNLNYBQH-WDEREUQCSA-N 0 0 245.319 0.317 10 0 BCAERN O=C(NCC1(CO)CCCC1)N1CCOCC1 ZINC000062577467 134808183 /nfs/dbraw/zinc/80/81/83/134808183.db2.gz XOTBGXUEIHWKGB-UHFFFAOYSA-N 0 0 242.319 0.581 10 0 BCAERN Cn1cncc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000236080157 134819306 /nfs/dbraw/zinc/81/93/06/134819306.db2.gz SJKOWSOBVJLVOS-WCBMZHEXSA-N 0 0 223.276 0.453 10 0 BCAERN CCOC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000167082534 134872840 /nfs/dbraw/zinc/87/28/40/134872840.db2.gz KIOHRZQBCREHBE-MRVPVSSYSA-N 0 0 228.292 0.054 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)COC ZINC000246203521 134880030 /nfs/dbraw/zinc/88/00/30/134880030.db2.gz XYDUISMZRCNFJN-KXUCPTDWSA-N 0 0 244.335 0.688 10 0 BCAERN CC[C@@H](C)[C@@H](NC(N)=O)C(=O)N[C@@H](C)CC ZINC000070237171 134912223 /nfs/dbraw/zinc/91/22/23/134912223.db2.gz PDBMPLSDFMOQQL-HRDYMLBCSA-N 0 0 229.324 0.984 10 0 BCAERN C[C@H](C(=O)N(C)C)N1C[C@@H](C)O[C@H](C)C1 ZINC000248021797 135001195 /nfs/dbraw/zinc/00/11/95/135001195.db2.gz RJQDASFRRUNGIB-OPRDCNLKSA-N 0 0 214.309 0.572 10 0 BCAERN CO[C@H](C)CN1CCO[C@@H](Cn2cccn2)C1 ZINC000248450980 135010206 /nfs/dbraw/zinc/01/02/06/135010206.db2.gz YDIUZXCBDUICBY-VXGBXAGGSA-N 0 0 239.319 0.619 10 0 BCAERN COCc1noc(C[C@H](O)C(C)C)n1 ZINC000070999421 135017842 /nfs/dbraw/zinc/01/78/42/135017842.db2.gz SOXPWRFBAHTBQB-ZETCQYMHSA-N 0 0 200.238 0.775 10 0 BCAERN C[C@@H](O)CN1CCO[C@@H](c2nccs2)C1 ZINC000248651354 135018066 /nfs/dbraw/zinc/01/80/66/135018066.db2.gz MVGJLZHJAKDKGN-RKDXNWHRSA-N 0 0 228.317 0.897 10 0 BCAERN C[C@H](CO)N(C[C@H](C)O)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000248875908 135024839 /nfs/dbraw/zinc/02/48/39/135024839.db2.gz CKYLIEJXPWZOBR-YTWAJWBKSA-N 0 0 245.319 0.144 10 0 BCAERN CCOC(=O)CN(C)[C@H]1CCC[C@H]1O ZINC000250655642 135056968 /nfs/dbraw/zinc/05/69/68/135056968.db2.gz BEVWZOXRYHHZDM-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)NC1CC1 ZINC000077368314 135063190 /nfs/dbraw/zinc/06/31/90/135063190.db2.gz ABKOKBXMKUSKMI-RKDXNWHRSA-N 0 0 212.293 0.374 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)N(C)CC1CC1 ZINC000077368024 135063420 /nfs/dbraw/zinc/06/34/20/135063420.db2.gz SPOCYFHWTYECJB-QWRGUYRKSA-N 0 0 240.347 0.964 10 0 BCAERN COC(=O)[C@H](C)CN1CCC[C@H]1C(=O)OC ZINC000251103386 135064221 /nfs/dbraw/zinc/06/42/21/135064221.db2.gz NKZDLRLRZQPUKT-BDAKNGLRSA-N 0 0 229.276 0.433 10 0 BCAERN CC[C@H](N[C@H]1CCO[C@H]1C)C(=O)OC ZINC000251219384 135066532 /nfs/dbraw/zinc/06/65/32/135066532.db2.gz FSTHOBCIJOEBNU-CIUDSAMLSA-N 0 0 201.266 0.705 10 0 BCAERN CC(C)Cn1ncnc1CSC[C@H](O)CO ZINC000086660524 135092122 /nfs/dbraw/zinc/09/21/22/135092122.db2.gz JTYRCBZDWVAQAK-SECBINFHSA-N 0 0 245.348 0.521 10 0 BCAERN CCC(C)(C)NC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660231 135092632 /nfs/dbraw/zinc/09/26/32/135092632.db2.gz AVBSDBLIPOUXSC-IUCAKERBSA-N 0 0 249.376 0.766 10 0 BCAERN Cc1cccc(CSC[C@H](O)CO)n1 ZINC000086660138 135092665 /nfs/dbraw/zinc/09/26/65/135092665.db2.gz MYJCVZPTFYLJCJ-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN Cn1ccnc1CSC[C@H](O)CO ZINC000086660358 135092768 /nfs/dbraw/zinc/09/27/68/135092768.db2.gz CLDNOBSTKPOIBR-SSDOTTSWSA-N 0 0 202.279 0.007 10 0 BCAERN CCCCCNC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660072 135092787 /nfs/dbraw/zinc/09/27/87/135092787.db2.gz QTFHJQATASRTSU-ZJUUUORDSA-N 0 0 249.376 0.768 10 0 BCAERN Cc1cc(NC(=O)CSC[C@@H](O)CO)on1 ZINC000086660663 135092917 /nfs/dbraw/zinc/09/29/17/135092917.db2.gz SJIZTNDQHTZLLB-ZETCQYMHSA-N 0 0 246.288 0.008 10 0 BCAERN OC[C@H](O)CSC[C@H]1CCCCO1 ZINC000086660283 135092946 /nfs/dbraw/zinc/09/29/46/135092946.db2.gz YPHHIRBGKQDAAE-DTWKUNHWSA-N 0 0 206.307 0.642 10 0 BCAERN CCC(C)(C)NC(=O)CSC[C@H](O)CO ZINC000086660730 135093263 /nfs/dbraw/zinc/09/32/63/135093263.db2.gz SVXRMIWKUXGEOX-MRVPVSSYSA-N 0 0 235.349 0.378 10 0 BCAERN OC[C@H](O)CSCCOCC(F)(F)F ZINC000086660802 135093537 /nfs/dbraw/zinc/09/35/37/135093537.db2.gz QCDSSYSIWQXTJZ-LURJTMIESA-N 0 0 234.239 0.652 10 0 BCAERN CC(C)CNC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660675 135093588 /nfs/dbraw/zinc/09/35/88/135093588.db2.gz GXVKDYRAHDRIMW-IUCAKERBSA-N 0 0 235.349 0.234 10 0 BCAERN CCCN(CCC)C(=O)CSC[C@H](O)CO ZINC000086660797 135093608 /nfs/dbraw/zinc/09/36/08/135093608.db2.gz XJBYDYMTWNTVTJ-SNVBAGLBSA-N 0 0 249.376 0.721 10 0 BCAERN C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1CCOCCO ZINC000252660731 135094677 /nfs/dbraw/zinc/09/46/77/135094677.db2.gz CSGWWTQVGVIEQU-OLZOCXBDSA-N 0 0 242.363 0.554 10 0 BCAERN O=C(NC1CCCCC1)C1(CO)COC1 ZINC000258775610 135102588 /nfs/dbraw/zinc/10/25/88/135102588.db2.gz QESJXVHGPBOICN-UHFFFAOYSA-N 0 0 213.277 0.444 10 0 BCAERN CCN(C)C(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000252873011 135115311 /nfs/dbraw/zinc/11/53/11/135115311.db2.gz PIRBPNGKQWINTR-GUBZILKMSA-N 0 0 212.293 0.761 10 0 BCAERN COC[C@H](C)CC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000087263132 135116894 /nfs/dbraw/zinc/11/68/94/135116894.db2.gz CWVYHYUQDVWIAL-VWYCJHECSA-N 0 0 229.320 0.936 10 0 BCAERN O=C1C[C@](CO)(c2cccc(F)c2)CN1 ZINC000259040762 135136955 /nfs/dbraw/zinc/13/69/55/135136955.db2.gz ANATXLHNPHKWLU-NSHDSACASA-N 0 0 209.220 0.576 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)C[C@@H]1C ZINC000261532031 135161512 /nfs/dbraw/zinc/16/15/12/135161512.db2.gz IURQOPYQWAZTNB-YUMQZZPRSA-N 0 0 210.281 0.616 10 0 BCAERN C[C@@H]1[C@H](C)SCCN1Cc1noc(CN)n1 ZINC000261532685 135163029 /nfs/dbraw/zinc/16/30/29/135163029.db2.gz CEYGGIIQWAVJHJ-SFYZADRCSA-N 0 0 242.348 0.854 10 0 BCAERN C[C@H]1CC[C@H](C)N1Cc1noc(CN)n1 ZINC000261539488 135177787 /nfs/dbraw/zinc/17/77/87/135177787.db2.gz COGAXQJTEJXQNE-YUMQZZPRSA-N 0 0 210.281 0.901 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000261540223 135179085 /nfs/dbraw/zinc/17/90/85/135179085.db2.gz DVGIHMLGBBSBJA-HTQZYQBOSA-N 0 0 218.247 0.852 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000261540226 135179113 /nfs/dbraw/zinc/17/91/13/135179113.db2.gz DVGIHMLGBBSBJA-YUMQZZPRSA-N 0 0 218.247 0.852 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)CC1 ZINC000261541309 135180561 /nfs/dbraw/zinc/18/05/61/135180561.db2.gz JSCAXQGWQAYMTM-KXUCPTDWSA-N 0 0 241.335 0.274 10 0 BCAERN CC(C)CS(=O)(=O)NC[C@H]1CCC[C@H]1O ZINC000084232467 135193736 /nfs/dbraw/zinc/19/37/36/135193736.db2.gz JVPJEJHQWHADNU-NXEZZACHSA-N 0 0 235.349 0.723 10 0 BCAERN C[C@@H]1C[C@H]1CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000261559397 135200235 /nfs/dbraw/zinc/20/02/35/135200235.db2.gz ZARSTNDZHRFJRY-CSMHCCOUSA-N 0 0 218.247 0.756 10 0 BCAERN CSC[C@H](C)NC(=O)[C@H]1CC(F)(F)CN1 ZINC000261560468 135201491 /nfs/dbraw/zinc/20/14/91/135201491.db2.gz ZZLHXDOINZPSHX-NKWVEPMBSA-N 0 0 238.303 0.851 10 0 BCAERN Cn1ccsc1=NC(=O)[C@@H](N)C(F)(F)F ZINC000261564438 135205791 /nfs/dbraw/zinc/20/57/91/135205791.db2.gz CNXMNUJNAAPQJW-QUHBBIBLSA-N 0 0 239.222 0.404 10 0 BCAERN CCCCNC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261569137 135211539 /nfs/dbraw/zinc/21/15/39/135211539.db2.gz GEILNHJSFZXXNK-SNVBAGLBSA-N 0 0 214.309 0.657 10 0 BCAERN O=C(c1c[nH]cn1)N1CCC[C@@H]1CCCO ZINC000084377468 135215507 /nfs/dbraw/zinc/21/55/07/135215507.db2.gz MTQXLTNZLSNPPK-SECBINFHSA-N 0 0 223.276 0.787 10 0 BCAERN N[C@@H](C(=O)N[C@H]1CCCOC1)C(F)(F)F ZINC000261578565 135219589 /nfs/dbraw/zinc/21/95/89/135219589.db2.gz LQXHLRZLZAWXEB-WDSKDSINSA-N 0 0 226.198 0.171 10 0 BCAERN NCC(F)(F)CNC(=O)[C@H]1C[C@H]1C1CC1 ZINC000261589054 135230054 /nfs/dbraw/zinc/23/00/54/135230054.db2.gz SVXNZOIBHXPCKL-YUMQZZPRSA-N 0 0 218.247 0.743 10 0 BCAERN COC(C)(C)CNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261676331 135245010 /nfs/dbraw/zinc/24/50/10/135245010.db2.gz GRHUQFATYNCVNP-JTQLQIEISA-N 0 0 244.335 0.282 10 0 BCAERN Cn1ccs/c1=N\C(=O)C1(N)CCOCC1 ZINC000261825891 135256261 /nfs/dbraw/zinc/25/62/61/135256261.db2.gz KRNNXTZDLQYMMK-XFXZXTDPSA-N 0 0 241.316 0.022 10 0 BCAERN NCc1nc(CN(CC(F)F)C2CC2)no1 ZINC000261832105 135256268 /nfs/dbraw/zinc/25/62/68/135256268.db2.gz TVPCJXAYDAJBCF-UHFFFAOYSA-N 0 0 232.234 0.758 10 0 BCAERN C[C@@H]1[C@@H](C)CCN1C(=O)[C@H]1NCCO[C@@H]1C ZINC000261960145 135267223 /nfs/dbraw/zinc/26/72/23/135267223.db2.gz PNGPTPIXZKSYFF-ZDCRXTMVSA-N 0 0 226.320 0.620 10 0 BCAERN C[C@@](C[NH3+])(NS(=O)(=O)c1ccco1)C1CC1 ZINC000262023644 135273579 /nfs/dbraw/zinc/27/35/79/135273579.db2.gz IZDTUQMZXFHYKR-JTQLQIEISA-N 0 0 244.316 0.685 10 0 BCAERN C[C@H](NC(=O)[C@H]1NCCO[C@@H]1C)C1CC1 ZINC000262047243 135275926 /nfs/dbraw/zinc/27/59/26/135275926.db2.gz ZGAIFBAYSXQIHA-XKSSXDPKSA-N 0 0 212.293 0.278 10 0 BCAERN C[C@@H](CC1CC1)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262228876 135286614 /nfs/dbraw/zinc/28/66/14/135286614.db2.gz KBUPAORPQNJLNR-NGZCFLSTSA-N 0 0 226.320 0.668 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCC2(CCC2)C1 ZINC000262248682 135288365 /nfs/dbraw/zinc/28/83/65/135288365.db2.gz LKEIFPOOVIFVSG-MNOVXSKESA-N 0 0 238.331 0.766 10 0 BCAERN CNc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000262203698 135289766 /nfs/dbraw/zinc/28/97/66/135289766.db2.gz KUBQEQIQGWLTPJ-ZETCQYMHSA-N 0 0 234.259 0.198 10 0 BCAERN CNc1ccc(NC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000262203697 135289797 /nfs/dbraw/zinc/28/97/97/135289797.db2.gz KUBQEQIQGWLTPJ-SSDOTTSWSA-N 0 0 234.259 0.198 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)C[C@H]1C ZINC000262299241 135291567 /nfs/dbraw/zinc/29/15/67/135291567.db2.gz PKYOQNDVAUSEFY-DBIOUOCHSA-N 0 0 226.320 0.478 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@@H]1CC1(C)C ZINC000262328903 135292898 /nfs/dbraw/zinc/29/28/98/135292898.db2.gz SANULESFAIHCGW-UTLUCORTSA-N 0 0 226.320 0.526 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@H]1CCCO1 ZINC000084453139 135312253 /nfs/dbraw/zinc/31/22/53/135312253.db2.gz VUEWENSYZOMLJP-UDNWOFFPSA-N 0 0 213.277 0.395 10 0 BCAERN O=C(NCc1c[nH]cn1)[C@@H]1CC(F)(F)CN1 ZINC000263176656 135336983 /nfs/dbraw/zinc/33/69/83/135336983.db2.gz GHIYSUBJBIOCSF-ZETCQYMHSA-N 0 0 230.218 0.023 10 0 BCAERN O=C(N[C@@H]1CCCOC1)[C@H]1CC(F)(F)CN1 ZINC000263279491 135344217 /nfs/dbraw/zinc/34/42/17/135344217.db2.gz UBAUIZQZPVGWKZ-HTQZYQBOSA-N 0 0 234.246 0.279 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@@H]1CCSC1 ZINC000343122070 135358431 /nfs/dbraw/zinc/35/84/31/135358431.db2.gz PCSOSNBBQQPZSZ-DJLDLDEBSA-N 0 0 230.333 0.969 10 0 BCAERN CSCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000306599758 135375323 /nfs/dbraw/zinc/37/53/23/135375323.db2.gz IAVDPERVFZOINI-BQBZGAKWSA-N 0 0 216.306 0.133 10 0 BCAERN CC(C)[C@H]1N(S(C)(=O)=O)C[C@@]12CCCO2 ZINC000334402658 135390811 /nfs/dbraw/zinc/39/08/11/135390811.db2.gz HOHGJWULTKKGGJ-ZJUUUORDSA-N 0 0 233.333 0.835 10 0 BCAERN C[C@H](O)[C@@H]1CCN(C(=O)N2CCSCC2)C1 ZINC000334425983 135397919 /nfs/dbraw/zinc/39/79/19/135397919.db2.gz YENWNWLMIPCFDF-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H]2CCCSC2)CCOC1 ZINC000334453469 135415286 /nfs/dbraw/zinc/41/52/86/135415286.db2.gz LZYWDHAVZFTFTJ-KOLCDFICSA-N 0 0 245.344 0.804 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)[C@@H]1CSCN1 ZINC000082994679 135442790 /nfs/dbraw/zinc/44/27/90/135442790.db2.gz FHBRDGSNZAGNEF-GUBZILKMSA-N 0 0 244.360 0.316 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1CCC[C@H]1C)S(N)(=O)=O ZINC000345266426 135470164 /nfs/dbraw/zinc/47/01/64/135470164.db2.gz OAYUOVHLAXLJPO-HRDYMLBCSA-N 0 0 248.348 0.216 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCCC1 ZINC000096554462 135627539 /nfs/dbraw/zinc/62/75/39/135627539.db2.gz QGZADCNONVVCFW-WPRPVWTQSA-N 0 0 224.304 0.817 10 0 BCAERN COCC(=O)N1C[C@@H](COC)OC(C)(C)C1 ZINC000343733452 135691493 /nfs/dbraw/zinc/69/14/93/135691493.db2.gz KLMOPHLKPCINOG-VIFPVBQESA-N 0 0 231.292 0.285 10 0 BCAERN O=C(N[C@@H]1CCCCNC1=O)N1CC[C@H](F)C1 ZINC000334942224 135847183 /nfs/dbraw/zinc/84/71/83/135847183.db2.gz BBDKMIFURDNVFZ-DTWKUNHWSA-N 0 0 243.282 0.409 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2C[C@H]2C2CC2)C1 ZINC000345306176 135895587 /nfs/dbraw/zinc/89/55/87/135895587.db2.gz KGBVJXNSBNFWFY-WYUUTHIRSA-N 0 0 239.315 0.641 10 0 BCAERN CCOC(=O)COCCN1[C@H](C)COC[C@@H]1C ZINC000347747853 136010597 /nfs/dbraw/zinc/01/05/97/136010597.db2.gz FHLLHNKXHPGMJF-PHIMTYICSA-N 0 0 245.319 0.675 10 0 BCAERN O=C(N1C[C@@H](F)C[C@@H]1CO)N1CCSCC1 ZINC000335311739 136029849 /nfs/dbraw/zinc/02/98/49/136029849.db2.gz DUMPCHRVTAGZIT-DTWKUNHWSA-N 0 0 248.323 0.560 10 0 BCAERN CCN(C(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000335324489 136051356 /nfs/dbraw/zinc/05/13/56/136051356.db2.gz VEFYEEOYTBKRHM-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN CC1(C)CC2=[N+]([O-])CN(O)[C@H]2C(C)(C)N1O ZINC000164610696 397793685 /nfs/dbraw/zinc/79/36/85/397793685.db2.gz KQULIHSSMKZBDQ-MRVPVSSYSA-N 0 0 230.288 0.512 10 0 BCAERN COc1nc(Br)cnc1NC=O ZINC000167722974 397803013 /nfs/dbraw/zinc/80/30/13/397803013.db2.gz CIKGIIXYYIVRNM-UHFFFAOYSA-N 0 0 232.037 0.816 10 0 BCAERN Cc1nn(S(=O)(=O)C(F)F)cc1N ZINC000575472272 397955250 /nfs/dbraw/zinc/95/52/50/397955250.db2.gz RDWIXNSIKQECHK-UHFFFAOYSA-N 0 0 211.193 0.174 10 0 BCAERN CCOC(=O)[C@@H]1CCC(=O)[C@H]1C(=O)OCC ZINC000196346550 397956551 /nfs/dbraw/zinc/95/65/51/397956551.db2.gz HSRINSDQWXZVKU-APPZFPTMSA-N 0 0 228.244 0.708 10 0 BCAERN O=C1NCCN1Cc1nnsc1Cl ZINC000575476480 397956642 /nfs/dbraw/zinc/95/66/42/397956642.db2.gz DSEISADOSTXFQU-UHFFFAOYSA-N 0 0 218.669 0.717 10 0 BCAERN NC(=O)[C@H]1COCC[N@H+](Cc2ccccc2)C1 ZINC000616662656 397915375 /nfs/dbraw/zinc/91/53/75/397915375.db2.gz JRERCWQZALUFPE-GFCCVEGCSA-N 0 0 234.299 0.620 10 0 BCAERN OCCN1CCc2ccccc2[C@H]1c1cn[nH]n1 ZINC000616678203 397921517 /nfs/dbraw/zinc/92/15/17/397921517.db2.gz GPWAPASAROZXJO-ZDUSSCGKSA-N 0 0 244.298 0.745 10 0 BCAERN Cc1cc(N)c(Cl)cc1S(N)(=O)=O ZINC000575467406 397992615 /nfs/dbraw/zinc/99/26/15/397992615.db2.gz AJWFFANFCRZKPJ-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN CN1CC(=S)N(C)c2nc[nH]c2C1=O ZINC000032238010 398004465 /nfs/dbraw/zinc/00/44/65/398004465.db2.gz CXOUZRFTQJSKBU-UHFFFAOYSA-N 0 0 210.262 0.259 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](C[NH+]2CCSCC2)O1 ZINC000051395216 398048426 /nfs/dbraw/zinc/04/84/26/398048426.db2.gz JAKRTQFDXAWJNP-DTWKUNHWSA-N 0 0 231.317 0.667 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1CCOCCO ZINC000186332993 398063091 /nfs/dbraw/zinc/06/30/91/398063091.db2.gz NZEPNXOJRLWJBG-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(N)c1OC ZINC000575725658 398068848 /nfs/dbraw/zinc/06/88/48/398068848.db2.gz HOSWCAZJHPJWQM-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN CCOC(=O)Cc1cc(N)c(O)cc1N ZINC000575725744 398069152 /nfs/dbraw/zinc/06/91/52/398069152.db2.gz IOHJAOMOVHFWDS-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN CS(=O)(=O)CC[C@@H]1CCCC[C@H]1O ZINC000043658389 398070044 /nfs/dbraw/zinc/07/00/44/398070044.db2.gz VMMOTYHVXQUKIV-DTWKUNHWSA-N 0 0 206.307 0.972 10 0 BCAERN OC[C@H]1CC[C@@H](Nc2ncnc3[nH]ccc32)C[NH2+]1 ZINC000584627486 398080198 /nfs/dbraw/zinc/08/01/98/398080198.db2.gz RSYXTGFRLKRYQQ-RKDXNWHRSA-N 0 0 247.302 0.483 10 0 BCAERN CC[C@@H](C)Nc1nnc(N[C@H](C)CC)nn1 ZINC000584647900 398080883 /nfs/dbraw/zinc/08/08/83/398080883.db2.gz PWLUFGSNRGBHPM-HTQZYQBOSA-N 0 0 224.312 0.531 10 0 BCAERN CC(=O)c1cccn1Cc1nncn1C ZINC000150304732 398108712 /nfs/dbraw/zinc/10/87/12/398108712.db2.gz KXVAIDIRWRPPFF-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@H]1CC(F)(F)CN1 ZINC000645334080 398110666 /nfs/dbraw/zinc/11/06/66/398110666.db2.gz QRGBDMGLRIQCTP-RKDXNWHRSA-N 0 0 248.273 0.669 10 0 BCAERN CC[C@H](C)[C@@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000041050310 171358509 /nfs/dbraw/zinc/35/85/09/171358509.db2.gz FBSSMVCJAQQTHS-IUCAKERBSA-N 0 0 200.282 0.391 10 0 BCAERN CC(C)NC(=O)CN(C)c1ncc(N)cn1 ZINC000042602951 167051026 /nfs/dbraw/zinc/05/10/26/167051026.db2.gz SDORNBSXHXKQLK-UHFFFAOYSA-N 0 0 223.280 0.020 10 0 BCAERN CC(C)NC(=O)[C@@H](C)[NH2+][C@H]1CCN(C)C1 ZINC000042547096 167082635 /nfs/dbraw/zinc/08/26/35/167082635.db2.gz SQBSVKBRPRIRCC-ZJUUUORDSA-N 0 0 213.325 0.193 10 0 BCAERN CC(C)NC(=O)[C@H](C)Oc1cccnc1N ZINC000026514935 167084008 /nfs/dbraw/zinc/08/40/08/167084008.db2.gz PVZOXISPDHOMDS-QMMMGPOBSA-N 0 0 223.276 0.956 10 0 BCAERN CC(C)NS(=O)(=O)[C@H](C)c1nccn1C ZINC000095088527 167128205 /nfs/dbraw/zinc/12/82/05/167128205.db2.gz IQTLUPSFMBEKHN-MRVPVSSYSA-N 0 0 231.321 0.809 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037183291 167136844 /nfs/dbraw/zinc/13/68/44/167136844.db2.gz OTDGEECADBHURE-NSHDSACASA-N 0 0 212.293 0.533 10 0 BCAERN CCc1nnc(CN2CCO[C@H](CO)C2)s1 ZINC000680061679 487529688 /nfs/dbraw/zinc/52/96/88/487529688.db2.gz QNZIFTVPOIYHAP-QMMMGPOBSA-N 0 0 243.332 0.294 10 0 BCAERN Cc1ccc(N[C@H]2CCC(=O)N[C@H]2C)nn1 ZINC000392983336 487559150 /nfs/dbraw/zinc/55/91/50/487559150.db2.gz MDHCHTLOTKDURQ-IUCAKERBSA-N 0 0 220.276 0.286 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C(C)(C)C ZINC000074774542 487574008 /nfs/dbraw/zinc/57/40/08/487574008.db2.gz UDBLNZPKLHWIBZ-JTQLQIEISA-N 0 0 228.336 0.822 10 0 BCAERN COC[C@@H](OC)C(=O)NCC[C@@H]1CCCO1 ZINC000665937354 487587831 /nfs/dbraw/zinc/58/78/31/487587831.db2.gz URAIOXMZQSJFKD-VHSXEESVSA-N 0 0 231.292 0.333 10 0 BCAERN CN1C[C@@H](CNC(=O)NC(C)(C)C)CC1=O ZINC000074904925 487591391 /nfs/dbraw/zinc/59/13/91/487591391.db2.gz XFLZDIWBNWVMMF-MRVPVSSYSA-N 0 0 227.308 0.562 10 0 BCAERN CC1CCN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000536960447 487605306 /nfs/dbraw/zinc/60/53/06/487605306.db2.gz VPAQORSUNWEZMY-MNOVXSKESA-N 0 0 226.320 0.781 10 0 BCAERN CC(C)S(=O)(=O)c1ncccc1N ZINC000042193520 167321401 /nfs/dbraw/zinc/32/14/01/167321401.db2.gz LCGUMUVOQXXNSC-UHFFFAOYSA-N 0 0 200.263 0.846 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000655215048 409594560 /nfs/dbraw/zinc/59/45/60/409594560.db2.gz CDJKJGKTZTZIRJ-FOGDFJRCSA-N 0 0 229.320 0.936 10 0 BCAERN NC(=O)N1CCCC[C@H](c2conn2)C1 ZINC000616627020 409876085 /nfs/dbraw/zinc/87/60/85/409876085.db2.gz FUCAKEQGCCUSTB-ZETCQYMHSA-N 0 0 210.237 0.718 10 0 BCAERN O=C(N1CCO[C@H](CO)C1)N1CCCCCC1 ZINC000127937083 409888142 /nfs/dbraw/zinc/88/81/42/409888142.db2.gz MIRLBWZBOQWIPX-NSHDSACASA-N 0 0 242.319 0.676 10 0 BCAERN C[C@]1(CNC(=O)[C@H]2COCCN2)CC1(F)F ZINC000662873848 409960972 /nfs/dbraw/zinc/96/09/72/409960972.db2.gz DUZRSVIYJAXKLX-VXNVDRBHSA-N 0 0 234.246 0.136 10 0 BCAERN CN(Cc1cn[nH]c1)C[C@H]1CN(C)CCO1 ZINC000674752376 487611644 /nfs/dbraw/zinc/61/16/44/487611644.db2.gz MVOVWNITSRMJOQ-LLVKDONJSA-N 0 0 224.308 0.172 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000296293190 410006383 /nfs/dbraw/zinc/00/63/83/410006383.db2.gz ZKEWGSYJHAAPSG-WCBMZHEXSA-N 0 0 236.271 0.773 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000296293185 410006455 /nfs/dbraw/zinc/00/64/55/410006455.db2.gz ZKEWGSYJHAAPSG-SCZZXKLOSA-N 0 0 236.271 0.773 10 0 BCAERN CC(C)(C)CN(CC(=O)[O-])C(=O)[C@@H]1CC[NH2+]C1 ZINC000663282107 410096319 /nfs/dbraw/zinc/09/63/19/410096319.db2.gz RACSZQBJRXAYJM-SECBINFHSA-N 0 0 242.319 0.555 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)c1ccccc1 ZINC000046469155 410137059 /nfs/dbraw/zinc/13/70/59/410137059.db2.gz PTWOSYXIFYCDQK-MRVPVSSYSA-N 0 0 221.260 0.706 10 0 BCAERN CCC[C@H](C)NC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000663412763 410194851 /nfs/dbraw/zinc/19/48/51/410194851.db2.gz GKEJMOUVFVWAFQ-VHSXEESVSA-N 0 0 241.335 0.953 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)C[C@@H]([NH3+])C(C)C ZINC000129015456 410364798 /nfs/dbraw/zinc/36/47/98/410364798.db2.gz DLTKRKYGNFIVHI-SECBINFHSA-N 0 0 230.308 0.683 10 0 BCAERN CCN(CC)C(=O)Cn1c(N)nnc1SC ZINC000001921793 169751817 /nfs/dbraw/zinc/75/18/17/169751817.db2.gz CIGPKAQFDJEWHF-UHFFFAOYSA-N 0 0 243.336 0.451 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1COCCC1=O ZINC000039093904 166667490 /nfs/dbraw/zinc/66/74/90/166667490.db2.gz JRBAJAHBZWVPQI-SSDOTTSWSA-N 0 0 215.249 0.869 10 0 BCAERN CC1CC(C(=O)N2CC(=O)N[C@H](C)C2)C1 ZINC000651125081 410820704 /nfs/dbraw/zinc/82/07/04/410820704.db2.gz CFFSLEQJYAFWSE-QJAFJHJLSA-N 0 0 210.277 0.379 10 0 BCAERN CC(C)COC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000034156638 167020569 /nfs/dbraw/zinc/02/05/69/167020569.db2.gz CUDVYDBQDIYMDI-ZETCQYMHSA-N 0 0 203.238 0.378 10 0 BCAERN CC(C)NC(=O)CN(C)c1ccc(N)nc1 ZINC000042602844 167048959 /nfs/dbraw/zinc/04/89/59/167048959.db2.gz ZTRMLKZEHYNBAP-UHFFFAOYSA-N 0 0 222.292 0.625 10 0 BCAERN CC(C)NC(=O)Cc1nc(-c2ccccn2)n[nH]1 ZINC000032607138 167064313 /nfs/dbraw/zinc/06/43/13/167064313.db2.gz PNDAPMGUIOXUNZ-UHFFFAOYSA-N 0 0 245.286 0.934 10 0 BCAERN CC(C)NC(=O)N1CCN(N=O)CC1 ZINC000004099466 167069711 /nfs/dbraw/zinc/06/97/11/167069711.db2.gz MBNAKFGOSWRCIX-UHFFFAOYSA-N 0 0 200.242 0.403 10 0 BCAERN CC(C)NC(=O)[C@@H](C)Sc1nnc(N)n1C ZINC000042583763 167081324 /nfs/dbraw/zinc/08/13/24/167081324.db2.gz HXULFVPHYOBBGF-ZCFIWIBFSA-N 0 0 243.336 0.403 10 0 BCAERN CC(C)NC(=O)[C@H](C)Sc1nc(N)n[nH]1 ZINC000008491920 167084345 /nfs/dbraw/zinc/08/43/45/167084345.db2.gz QOVNFTTXIKVARQ-YFKPBYRVSA-N 0 0 229.309 0.392 10 0 BCAERN CC(C)[NH2+]CC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556879 167098432 /nfs/dbraw/zinc/09/84/32/167098432.db2.gz YAUPWMVEEHZKBR-VHSXEESVSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)NS(=O)(=O)c1ccnc(N)c1 ZINC000050637061 167130151 /nfs/dbraw/zinc/13/01/51/167130151.db2.gz XVOLHSMHBACQJM-UHFFFAOYSA-N 0 0 215.278 0.351 10 0 BCAERN CC(C)Nc1nc(CS(C)(=O)=O)no1 ZINC000053750539 167150491 /nfs/dbraw/zinc/15/04/91/167150491.db2.gz GCMYDDSOXGEESK-UHFFFAOYSA-N 0 0 219.266 0.435 10 0 BCAERN CC(C)OC(=O)CNCC(=O)OC(C)C ZINC000034062074 167158814 /nfs/dbraw/zinc/15/88/14/167158814.db2.gz VEBGQXFECSNQLW-UHFFFAOYSA-N 0 0 217.265 0.479 10 0 BCAERN CC(C)OCc1cnc2nc(N)nc(N)c2n1 ZINC000034110639 167271608 /nfs/dbraw/zinc/27/16/08/167271608.db2.gz FIVQPQDPONTBLJ-UHFFFAOYSA-N 0 0 234.263 0.509 10 0 BCAERN CC(C)SCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000308818353 167330083 /nfs/dbraw/zinc/33/00/83/167330083.db2.gz PTTIGNWYFBVIHT-QMMMGPOBSA-N 0 0 230.333 0.380 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)Cn1ccc(N)n1 ZINC000050466382 167363769 /nfs/dbraw/zinc/36/37/69/167363769.db2.gz UJLYDBSTUVKVOQ-SECBINFHSA-N 0 0 224.308 0.968 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@@H]1CCC(=O)N(C)C1 ZINC000122163827 167377180 /nfs/dbraw/zinc/37/71/80/167377180.db2.gz XWFHQTQFMBFCFB-NXEZZACHSA-N 0 0 241.335 0.951 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)C1COC1 ZINC000335916194 167384671 /nfs/dbraw/zinc/38/46/71/167384671.db2.gz ZFIIJYQJZOEGFO-SSDOTTSWSA-N 0 0 207.295 0.349 10 0 BCAERN CC(C)[C@@H](C)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000037487647 167385077 /nfs/dbraw/zinc/38/50/77/167385077.db2.gz OYPOWZDVFDVMRS-ZCFIWIBFSA-N 0 0 226.280 0.112 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398827204 410991141 /nfs/dbraw/zinc/99/11/41/410991141.db2.gz GRCRHTVSRJJLRE-HBNTYKKESA-N 0 0 249.314 0.951 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398827202 410991820 /nfs/dbraw/zinc/99/18/20/410991820.db2.gz GRCRHTVSRJJLRE-DCAQKATOSA-N 0 0 249.314 0.951 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CNC(=O)C2)ccn1 ZINC000110367226 411085566 /nfs/dbraw/zinc/08/55/66/411085566.db2.gz NJSSPBHYXQPAET-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN COc1ccccc1N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110355444 411082717 /nfs/dbraw/zinc/08/27/17/411082717.db2.gz RSGDWMYEBGSYKH-VIFPVBQESA-N 0 0 248.282 0.794 10 0 BCAERN CC[NH+](CC)[C@@]1(C(=O)[O-])CCN(C)C1 ZINC000061992041 169797714 /nfs/dbraw/zinc/79/77/14/169797714.db2.gz ZUXRIUSQQPNYEP-JTQLQIEISA-N 0 0 200.282 0.487 10 0 BCAERN O=C1NCCC[C@H]1Nc1ncccc1F ZINC000054700900 411164414 /nfs/dbraw/zinc/16/44/14/411164414.db2.gz IHUJJXHGSIZRFP-MRVPVSSYSA-N 0 0 209.224 0.911 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CCC(=O)NC1 ZINC000047983858 411171058 /nfs/dbraw/zinc/17/10/58/411171058.db2.gz ONFXDSRUTLKCOK-BDAKNGLRSA-N 0 0 212.293 0.673 10 0 BCAERN CC[C@H](NC(=O)CC1(COC)CC1)C(N)=O ZINC000401276368 411188806 /nfs/dbraw/zinc/18/88/06/411188806.db2.gz FZDQGNIUEZEELZ-QMMMGPOBSA-N 0 0 228.292 0.183 10 0 BCAERN NC(=O)[C@@H](O)c1cccc(Cl)c1F ZINC000229251253 411190068 /nfs/dbraw/zinc/19/00/68/411190068.db2.gz YRHOYCOUDIYNMN-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2ncnc3[nH]ccc32)C1 ZINC000343317229 411190193 /nfs/dbraw/zinc/19/01/93/411190193.db2.gz HAQVFYLLVMIUKD-BDAKNGLRSA-N 0 0 248.286 0.544 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncnc3[nH]ccc32)C1 ZINC000343317230 411190239 /nfs/dbraw/zinc/19/02/39/411190239.db2.gz HAQVFYLLVMIUKD-IUCAKERBSA-N 0 0 248.286 0.544 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccnc(N)c2)C1 ZINC000616648645 411232448 /nfs/dbraw/zinc/23/24/48/411232448.db2.gz QGBIKRBALSHFDY-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccccc1O ZINC000049498277 411237126 /nfs/dbraw/zinc/23/71/26/411237126.db2.gz JLEJAIRQBPPOTF-SECBINFHSA-N 0 0 234.255 0.401 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1cccnc1 ZINC000049498283 411237463 /nfs/dbraw/zinc/23/74/63/411237463.db2.gz SQCJCCUXMCPFLR-SECBINFHSA-N 0 0 219.244 0.090 10 0 BCAERN COC(=O)N1CC[C@H](c2cc(N)n[nH]2)C1 ZINC000616609899 411261336 /nfs/dbraw/zinc/26/13/36/411261336.db2.gz FNUIPIGUYPHUGF-LURJTMIESA-N 0 0 210.237 0.548 10 0 BCAERN COC(=O)N1CCO[C@H](c2c[nH]nc2N)C1 ZINC000616643666 411261692 /nfs/dbraw/zinc/26/16/92/411261692.db2.gz VQTXZOHNBUFRFV-ZETCQYMHSA-N 0 0 226.236 0.132 10 0 BCAERN COC[C@H](ON)C(=O)OCc1ccccc1 ZINC000536959420 411265973 /nfs/dbraw/zinc/26/59/73/411265973.db2.gz JBELOMJGEUAGFK-JTQLQIEISA-N 0 0 225.244 0.635 10 0 BCAERN COC[C@](CC(C)(C)C)(ON)C(=O)OC ZINC000536959573 411266183 /nfs/dbraw/zinc/26/61/83/411266183.db2.gz KMAFBBQWHKEQGH-JTQLQIEISA-N 0 0 219.281 0.871 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1cncc2ncnn21 ZINC000309838751 411268562 /nfs/dbraw/zinc/26/85/62/411268562.db2.gz BZDUTOTYJSVTSG-HTQZYQBOSA-N 0 0 219.248 0.714 10 0 BCAERN CCOC(=O)c1cn(C)nc1COCCOC ZINC000575441566 411298108 /nfs/dbraw/zinc/29/81/08/411298108.db2.gz VJQQSNUEAMJJKR-UHFFFAOYSA-N 0 0 242.275 0.760 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@@H]1COCCO1 ZINC000652480869 411253586 /nfs/dbraw/zinc/25/35/86/411253586.db2.gz UQGOXSMPUFTFAW-KOLCDFICSA-N 0 0 229.276 0.341 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccc(N)nc2)C1 ZINC000616632737 411260148 /nfs/dbraw/zinc/26/01/48/411260148.db2.gz WBGJKTOOJXEASN-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCCO[C@H](n2ccc(N)n2)C1 ZINC000616652002 411260213 /nfs/dbraw/zinc/26/02/13/411260213.db2.gz QXVIRESQFJADBG-VIFPVBQESA-N 0 0 240.263 0.453 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccc(N)nc2)C1 ZINC000616633418 411260227 /nfs/dbraw/zinc/26/02/27/411260227.db2.gz WBGJKTOOJXEASN-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1c[nH]nc1N ZINC000616640465 411260876 /nfs/dbraw/zinc/26/08/76/411260876.db2.gz SLEAZJMUPVTIKU-SSDOTTSWSA-N 0 0 226.236 0.132 10 0 BCAERN CC1(C)[C@H]2C[C@H](O)[C@]1(C)C[C@]21NC(=O)NC1=O ZINC000039281263 168014011 /nfs/dbraw/zinc/01/40/11/168014011.db2.gz NVIMIVRBISDUQK-PFSXBIFSSA-N 0 0 238.287 0.382 10 0 BCAERN CC1(CCS(=O)(=O)N2CCOC2)CC1 ZINC000336294340 168021367 /nfs/dbraw/zinc/02/13/67/168021367.db2.gz XNULVXFIJIBFST-UHFFFAOYSA-N 0 0 219.306 0.796 10 0 BCAERN CC1(CNC(=O)[C@@H]2CNC(=O)C2)CCCC1 ZINC000108753484 168034711 /nfs/dbraw/zinc/03/47/11/168034711.db2.gz SZBIVDULNCTODD-VIFPVBQESA-N 0 0 224.304 0.819 10 0 BCAERN CC1(CNC(=O)c2csnn2)COC1 ZINC000082693970 168039548 /nfs/dbraw/zinc/03/95/48/168039548.db2.gz ZJAFPRUSXFEJRU-UHFFFAOYSA-N 0 0 213.262 0.304 10 0 BCAERN CC1CCC(NC(=O)C[NH3+])(C(=O)[O-])CC1 ZINC000040481512 168161164 /nfs/dbraw/zinc/16/11/64/168161164.db2.gz DIJLKAXXAFSFTF-UHFFFAOYSA-N 0 0 214.265 0.095 10 0 BCAERN CCC(=O)N1C(=O)c2ccccc2S1(=O)=O ZINC000032501083 168215843 /nfs/dbraw/zinc/21/58/43/168215843.db2.gz FRMKXDVKKPJRJZ-UHFFFAOYSA-N 0 0 239.252 0.768 10 0 BCAERN CCC(=O)N1CCC[C@@H](C(=O)N2CCCN2)C1 ZINC000336356820 168216836 /nfs/dbraw/zinc/21/68/36/168216836.db2.gz YUGXGHNKEOMFGA-SNVBAGLBSA-N 0 0 239.319 0.372 10 0 BCAERN CCC(=O)OC[C@@H](CO)OC(=O)CC ZINC000002379248 168249610 /nfs/dbraw/zinc/24/96/10/168249610.db2.gz PPLUPPGMFOKIQT-SSDOTTSWSA-N 0 0 204.222 0.254 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCCC[C@H]1CC(=O)[O-] ZINC000656856616 411385813 /nfs/dbraw/zinc/38/58/13/411385813.db2.gz PEYASVVIAOBAIW-UWVGGRQHSA-N 0 0 242.319 0.970 10 0 BCAERN COC[C@H](C)NC(=O)C(C)(C)n1cc(N)cn1 ZINC000659278110 411386979 /nfs/dbraw/zinc/38/69/79/411386979.db2.gz KFPSRCDKLWLZPT-QMMMGPOBSA-N 0 0 240.307 0.352 10 0 BCAERN CCC(C)(C)NC(=O)C[N@H+](C)C[C@H](C)C(=O)[O-] ZINC000042705048 168289791 /nfs/dbraw/zinc/28/97/91/168289791.db2.gz NCTBUGOBPXOGSP-VIFPVBQESA-N 0 0 244.335 0.944 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730183 168294291 /nfs/dbraw/zinc/29/42/91/168294291.db2.gz UUZGAMKEUICYJO-SSDOTTSWSA-N 0 0 225.296 0.726 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H](C)N[C@@H](C)C(=O)OC ZINC000049360563 168294434 /nfs/dbraw/zinc/29/44/34/168294434.db2.gz NLZGJEPXUPHZJU-BDAKNGLRSA-N 0 0 244.335 0.831 10 0 BCAERN CCC(C)(CC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000112828283 168308367 /nfs/dbraw/zinc/30/83/67/168308367.db2.gz HZWLKWVOUVZAAH-QMMMGPOBSA-N 0 0 212.293 0.817 10 0 BCAERN CC(C)[C@H](O)C[N@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000659801822 411457559 /nfs/dbraw/zinc/45/75/59/411457559.db2.gz NQXGGDXGWXIJKR-KXUCPTDWSA-N 0 0 215.293 0.798 10 0 BCAERN Nc1cccc(CC(=O)N[C@@H]2CCCNC2=O)c1 ZINC000052923671 411458678 /nfs/dbraw/zinc/45/86/78/411458678.db2.gz QDEXHYOSUAAUHP-LLVKDONJSA-N 0 0 247.298 0.206 10 0 BCAERN Nc1ccccc1CCC(=O)N[C@@H]1CCNC1=O ZINC000659329781 411395261 /nfs/dbraw/zinc/39/52/61/411395261.db2.gz RLNGSZHNGMICDX-LLVKDONJSA-N 0 0 247.298 0.206 10 0 BCAERN CCN(CCO)C(=O)Cc1cccc(N)c1 ZINC000041140028 169847631 /nfs/dbraw/zinc/84/76/31/169847631.db2.gz OCASZAVKGMPHQI-UHFFFAOYSA-N 0 0 222.288 0.652 10 0 BCAERN CCOC(=O)[C@@H]1CNc2ccccc2N1C(N)=O ZINC000616683636 411413928 /nfs/dbraw/zinc/41/39/28/411413928.db2.gz IBAZIQUGDGUDGW-JTQLQIEISA-N 0 0 249.270 0.929 10 0 BCAERN CCN(C[C@H](C)OC)C(=O)[C@@H]1CNC(=O)C1 ZINC000361238810 169893828 /nfs/dbraw/zinc/89/38/28/169893828.db2.gz VZGJYNPJJPLIFP-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN CC[N@@H+]1CC[C@@H](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000037643592 170006744 /nfs/dbraw/zinc/00/67/44/170006744.db2.gz LQGQPPJWKRPUHI-NXEZZACHSA-N 0 0 240.303 0.261 10 0 BCAERN CC[N@@H+]1C[C@@H](O)c2cc(O)ccc2[C@@H]1C(=O)[O-] ZINC000003615011 170031668 /nfs/dbraw/zinc/03/16/68/170031668.db2.gz AEZYBASQRZFBDR-GHMZBOCLSA-N 0 0 237.255 0.887 10 0 BCAERN CCN1C[C@H](C(=O)Nc2ccc(=O)[nH]c2)CC1=O ZINC000291350578 170032494 /nfs/dbraw/zinc/03/24/94/170032494.db2.gz UMUROLJYPIIZGC-MRVPVSSYSA-N 0 0 249.270 0.594 10 0 BCAERN CC[N@H+]1C[C@H](NCc2nccn2C)[C@@H](C)C1 ZINC000309644276 170036726 /nfs/dbraw/zinc/03/67/26/170036726.db2.gz LTLHSTSEEHMXBX-QWRGUYRKSA-N 0 0 222.336 0.850 10 0 BCAERN CC(C)(C)n1cc(CN[C@@H]2CCNC2=O)nn1 ZINC000657524020 411540822 /nfs/dbraw/zinc/54/08/22/411540822.db2.gz OUXOITLEGOCNDY-SECBINFHSA-N 0 0 237.307 0.011 10 0 BCAERN CCNC(=O)CN(C)Cc1cc(F)ccc1N ZINC000049725828 170055623 /nfs/dbraw/zinc/05/56/23/170055623.db2.gz LGHCCIPAUCYUJV-UHFFFAOYSA-N 0 0 239.294 0.976 10 0 BCAERN CCNC(=O)CN1c2ccccc2C(=O)C1=O ZINC000019966870 170058347 /nfs/dbraw/zinc/05/83/47/170058347.db2.gz BBOYRYGVLIEJIS-UHFFFAOYSA-N 0 0 232.239 0.352 10 0 BCAERN CCNC(=O)CNC(=O)c1sccc1N ZINC000040304301 170063659 /nfs/dbraw/zinc/06/36/59/170063659.db2.gz GMALDQGIOJRUQO-UHFFFAOYSA-N 0 0 227.289 0.196 10 0 BCAERN CCNC(=O)CNC1=NC(C)(C)CS1 ZINC000036779932 170064746 /nfs/dbraw/zinc/06/47/46/170064746.db2.gz VMWRNFRWZLGFBN-UHFFFAOYSA-N 0 0 215.322 0.594 10 0 BCAERN CCNC(=O)CNc1ccc(N)c2nonc21 ZINC000036780236 170066260 /nfs/dbraw/zinc/06/62/60/170066260.db2.gz QCOPPKOWADVOQS-UHFFFAOYSA-N 0 0 235.247 0.353 10 0 BCAERN CCNC(=O)CNc1cc(C)nc(Cl)n1 ZINC000052814395 170066947 /nfs/dbraw/zinc/06/69/47/170066947.db2.gz YGWUDYAVXXKRLF-UHFFFAOYSA-N 0 0 228.683 0.986 10 0 BCAERN CCNC(=O)COc1cc(N)ccc1OC ZINC000019255860 170068026 /nfs/dbraw/zinc/06/80/26/170068026.db2.gz UXOKFBPEKOURCA-UHFFFAOYSA-N 0 0 224.260 0.792 10 0 BCAERN CCNC(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111787859 170074716 /nfs/dbraw/zinc/07/47/16/170074716.db2.gz PJNDZZVTTWDAMD-JTQLQIEISA-N 0 0 238.291 0.313 10 0 BCAERN CCNC(=O)Nc1ncnc2n[nH]cc21 ZINC000089222775 170085377 /nfs/dbraw/zinc/08/53/77/170085377.db2.gz WULMUQNUEMIGII-UHFFFAOYSA-N 0 0 206.209 0.494 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)c1c(C)cccc1N ZINC000036796773 170087178 /nfs/dbraw/zinc/08/71/78/170087178.db2.gz OAVRCZURTITPRJ-SECBINFHSA-N 0 0 249.314 0.832 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)c1c(C)n[nH]c1C ZINC000036164526 170087200 /nfs/dbraw/zinc/08/72/00/170087200.db2.gz KYCHSLMDLSAVSY-MRVPVSSYSA-N 0 0 238.291 0.281 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=N[C@H](C)CS1 ZINC000049221630 170088371 /nfs/dbraw/zinc/08/83/71/170088371.db2.gz ZXAWOGJMCQQQKV-RNFRBKRXSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@@H](C)NC1N=NC(=S)S1 ZINC000049219210 170090287 /nfs/dbraw/zinc/09/02/87/170090287.db2.gz LLRSQROIBMLHJN-SCSAIBSYSA-N 0 0 232.334 0.763 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)c1sccc1N ZINC000040304632 170094059 /nfs/dbraw/zinc/09/40/59/170094059.db2.gz SPJPBIOSLQDMMS-LURJTMIESA-N 0 0 241.316 0.585 10 0 BCAERN CCNC(=O)[C@H](C)NC1=NC(C)(C)CS1 ZINC000049221596 170094596 /nfs/dbraw/zinc/09/45/96/170094596.db2.gz ZZBUGPSSJASFME-ZETCQYMHSA-N 0 0 229.349 0.982 10 0 BCAERN CCNC(=O)[C@H](C)Nc1ccc(N)c(OC)n1 ZINC000049193467 170096704 /nfs/dbraw/zinc/09/67/04/170096704.db2.gz CIONONNYTWHYDC-ZETCQYMHSA-N 0 0 238.291 0.609 10 0 BCAERN CCNC(=O)[C@H](C)Oc1cccnc1N ZINC000026513837 170096921 /nfs/dbraw/zinc/09/69/21/170096921.db2.gz GSZKRUWPEWHGFZ-ZETCQYMHSA-N 0 0 209.249 0.567 10 0 BCAERN CCNC(=O)c1c(C)c(C(N)=O)sc1N ZINC000104278965 170100023 /nfs/dbraw/zinc/10/00/23/170100023.db2.gz BNOXSIOOYVTGKG-UHFFFAOYSA-N 0 0 227.289 0.487 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CC[C@H](C(=O)[O-])C1 ZINC000062135927 170106909 /nfs/dbraw/zinc/10/69/09/170106909.db2.gz YOQRCQVIPBMLLB-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CC[NH2+]CC(=O)N1CCC(CC)(C(=O)[O-])CC1 ZINC000062845342 170109776 /nfs/dbraw/zinc/10/97/76/170109776.db2.gz MHFDFZAHYUNOSH-UHFFFAOYSA-N 0 0 242.319 0.699 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)N(CC(=O)[O-])CC(C)C ZINC000062743362 170118477 /nfs/dbraw/zinc/11/84/77/170118477.db2.gz NQQSFUCXINZBAX-SNVBAGLBSA-N 0 0 244.335 0.801 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000061266466 170118864 /nfs/dbraw/zinc/11/88/64/170118864.db2.gz LMQAZEGZXZSISQ-ZJUUUORDSA-N 0 0 244.335 0.848 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)N(CC)[C@H](C)CC(=O)[O-] ZINC000061268476 170120645 /nfs/dbraw/zinc/12/06/45/170120645.db2.gz BSSGDRBJIPLKTL-VHSXEESVSA-N 0 0 244.335 0.944 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)NC(C)(C)CCC(=O)[O-] ZINC000061268143 170122284 /nfs/dbraw/zinc/12/22/84/170122284.db2.gz KBUOQNORIATXCA-VIFPVBQESA-N 0 0 244.335 0.992 10 0 BCAERN CCNS(=O)(=O)c1ccc(N)cc1OC ZINC000037054714 170137097 /nfs/dbraw/zinc/13/70/97/170137097.db2.gz BMYTYPUMFBOGTO-UHFFFAOYSA-N 0 0 230.289 0.576 10 0 BCAERN CCNS(=O)(=O)c1nc(C)cc(C)n1 ZINC000095091590 170137690 /nfs/dbraw/zinc/13/76/90/170137690.db2.gz QRORIVPNPPAMBK-UHFFFAOYSA-N 0 0 215.278 0.392 10 0 BCAERN CC[NH2+][C@@H](CCN1CCO[C@H](CC)C1)C(=O)[O-] ZINC000062448694 170144637 /nfs/dbraw/zinc/14/46/37/170144637.db2.gz PVMQAQKHHUBWFP-MNOVXSKESA-N 0 0 244.335 0.550 10 0 BCAERN CC[NH2+][C@@](C)(COCC1CCOCC1)C(=O)[O-] ZINC000052170460 170155186 /nfs/dbraw/zinc/15/51/86/170155186.db2.gz SBWLHDLTRYTTFJ-LBPRGKRZSA-N 0 0 245.319 0.882 10 0 BCAERN CCN[C@@]1(C(=O)OC)COc2cc(O)ccc21 ZINC000037446715 170156064 /nfs/dbraw/zinc/15/60/64/170156064.db2.gz LNMXQVKLXLQKOA-LBPRGKRZSA-N 0 0 237.255 0.762 10 0 BCAERN CC[NH2+][C@](C)(CN1CCCO[C@H](C)C1)C(=O)[O-] ZINC000061933331 170170912 /nfs/dbraw/zinc/17/09/12/170170912.db2.gz YRACTSZHBXLTBK-ZYHUDNBSSA-N 0 0 244.335 0.550 10 0 BCAERN CCNc1ccnc2c1c(=O)n(C)c(=O)n2C ZINC000013969150 170175705 /nfs/dbraw/zinc/17/57/05/170175705.db2.gz HYNQWVXVMKWFCC-UHFFFAOYSA-N 0 0 234.259 0.064 10 0 BCAERN CCNc1nc(NC(C)C)nc([S@](C)=O)n1 ZINC000005853895 170176746 /nfs/dbraw/zinc/17/67/46/170176746.db2.gz LKFFHIOAQPRPCO-MRXNPFEDSA-N 0 0 243.336 0.861 10 0 in-vitro BCAERN CCNc1nc(NC(C)C)nc([S@@](C)=O)n1 ZINC000005853898 170176910 /nfs/dbraw/zinc/17/69/10/170176910.db2.gz LKFFHIOAQPRPCO-INIZCTEOSA-N 0 0 243.336 0.861 10 0 in-vitro BCAERN CCNc1nc(Cl)nc(-n2cncn2)n1 ZINC000061536129 170176968 /nfs/dbraw/zinc/17/69/68/170176968.db2.gz JAINHRLIHBGUFC-UHFFFAOYSA-N 0 0 225.643 0.538 10 0 BCAERN CCNc1snnc1Cn1cccnc1=O ZINC000050818339 170179444 /nfs/dbraw/zinc/17/94/44/170179444.db2.gz HHGZEPZBLDZORZ-UHFFFAOYSA-N 0 0 237.288 0.575 10 0 BCAERN CCOC(=O)C=C(C)NCCCCO ZINC000005178091 170182537 /nfs/dbraw/zinc/18/25/37/170182537.db2.gz LLWKWHOPRHPNLS-HJWRWDBZSA-N 0 0 201.266 0.815 10 0 BCAERN CCOC(=O)C(=O)Nc1cccccc1=O ZINC000005854541 170183782 /nfs/dbraw/zinc/18/37/82/170183782.db2.gz CRXULLXPVXXUJL-UHFFFAOYSA-N 0 0 221.212 0.548 10 0 BCAERN CCOC(=O)C(=O)NCCOc1ccccc1 ZINC000042898649 170183932 /nfs/dbraw/zinc/18/39/32/170183932.db2.gz ULANPRZOOZNKHD-UHFFFAOYSA-N 0 0 237.255 0.745 10 0 BCAERN CCOC(=O)C1=CN[C@@H]2CCC[C@H](C)N2C1=O ZINC000031393103 170192473 /nfs/dbraw/zinc/19/24/73/170192473.db2.gz LRNCBUQKZLZXAV-WPRPVWTQSA-N 0 0 238.287 0.764 10 0 BCAERN CCOC(=O)CCNc1cn[nH]c(=O)c1Cl ZINC000073736207 170209905 /nfs/dbraw/zinc/20/99/05/170209905.db2.gz MQDJNUCOWAUKHC-UHFFFAOYSA-N 0 0 245.666 0.788 10 0 BCAERN CCOC(=O)CC[C@H](CO)NC(=O)OC ZINC000077300602 170211922 /nfs/dbraw/zinc/21/19/22/170211922.db2.gz JWLAVKHZMHBLHV-SSDOTTSWSA-N 0 0 219.237 0.047 10 0 in-vitro BCAERN CCOC(=O)CCn1nc2n(c1=O)CCCC2 ZINC000061817406 170212558 /nfs/dbraw/zinc/21/25/58/170212558.db2.gz FISNIHZMQDOFGG-UHFFFAOYSA-N 0 0 239.275 0.334 10 0 BCAERN CCOC(=O)CN(C(C)C)[C@@H](CC)C(N)=O ZINC000061678739 170213176 /nfs/dbraw/zinc/21/31/76/170213176.db2.gz QHWDGMBXOPSARD-VIFPVBQESA-N 0 0 230.308 0.524 10 0 BCAERN CCOC(=O)CNC(=O)NC1CCC(O)CC1 ZINC000035321356 170222958 /nfs/dbraw/zinc/22/29/58/170222958.db2.gz HWYHFNCOIJWGCQ-UHFFFAOYSA-N 0 0 244.291 0.152 10 0 BCAERN CCOC(=O)CNC(=O)Nc1c(C)n[nH]c1C ZINC000036736614 170222996 /nfs/dbraw/zinc/22/29/96/170222996.db2.gz XBGXXXQQYQJNIP-UHFFFAOYSA-N 0 0 240.263 0.711 10 0 BCAERN CCOC(=O)CNC(=O)NC[C@@H]1CCCCO1 ZINC000042826901 170223268 /nfs/dbraw/zinc/22/32/68/170223268.db2.gz PNSKWLQQNNVBBP-VIFPVBQESA-N 0 0 244.291 0.418 10 0 BCAERN CCOC(=O)CNC(=O)c1[nH]ccc2ncnc1-2 ZINC000089203071 170225197 /nfs/dbraw/zinc/22/51/97/170225197.db2.gz VPDKAVHEHNCBRA-UHFFFAOYSA-N 0 0 248.242 0.251 10 0 BCAERN CCOC(=O)CN[C@@H]1COc2cc(O)ccc21 ZINC000037563639 170225970 /nfs/dbraw/zinc/22/59/70/170225970.db2.gz XMCJSIMBECDREC-SNVBAGLBSA-N 0 0 237.255 0.978 10 0 BCAERN CCOC(=O)CNc1nccn(CC)c1=O ZINC000061763323 170228332 /nfs/dbraw/zinc/22/83/32/170228332.db2.gz WIDXVGRLKFTVSK-UHFFFAOYSA-N 0 0 225.248 0.238 10 0 BCAERN CCOC(=O)Cc1cc(=O)c(C(C)=O)c[nH]1 ZINC000095773793 170235045 /nfs/dbraw/zinc/23/50/45/170235045.db2.gz DESZLKFMURNTER-UHFFFAOYSA-N 0 0 223.228 0.683 10 0 BCAERN CCOC(=O)Cc1cc(C=O)c(N)cn1 ZINC000095769169 170235407 /nfs/dbraw/zinc/23/54/07/170235407.db2.gz ZGWCMYGQRPHVLZ-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cc1[nH+]ccc(N)c1C(=O)[O-] ZINC000095769022 170237210 /nfs/dbraw/zinc/23/72/10/170237210.db2.gz DUUIEBURLNDMDS-UHFFFAOYSA-N 0 0 224.216 0.468 10 0 BCAERN CCOC(=O)N1CCC2(C[C@@H](O)CO2)CC1 ZINC000038764010 170239179 /nfs/dbraw/zinc/23/91/79/170239179.db2.gz UARTZSLRRHJQMX-SECBINFHSA-N 0 0 229.276 0.759 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1C(F)(F)F ZINC000095930368 170239681 /nfs/dbraw/zinc/23/96/81/170239681.db2.gz QJYLZYSCWSOXHF-ZCFIWIBFSA-N 0 0 226.198 0.979 10 0 BCAERN CCOC(=O)NC(=O)COc1cccc(N)c1 ZINC000038054926 170240867 /nfs/dbraw/zinc/24/08/67/170240867.db2.gz LRMQSPWSTDXJDP-UHFFFAOYSA-N 0 0 238.243 0.920 10 0 BCAERN CCOC(=O)NC(=O)C[N@H+](CC)CCC(=O)[O-] ZINC000037979264 170241289 /nfs/dbraw/zinc/24/12/89/170241289.db2.gz AVUJATPDSOURAL-UHFFFAOYSA-N 0 0 246.263 0.056 10 0 BCAERN CCOC(=O)C(C(=O)OCC)C(=O)OCC ZINC000100329890 170244627 /nfs/dbraw/zinc/24/46/27/170244627.db2.gz BWWCSQTYPABWBT-UHFFFAOYSA-N 0 0 231.224 0.250 10 0 in-vitro BCAERN CCOC(=O)[C@@H](N)CCOCCCOC ZINC000062542315 170252232 /nfs/dbraw/zinc/25/22/32/170252232.db2.gz LPIRSGCMHKNNEB-VIFPVBQESA-N 0 0 219.281 0.320 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1cc(Cl)cn1 ZINC000045436777 170253336 /nfs/dbraw/zinc/25/33/36/170253336.db2.gz QKTZFEWOMJXWDA-ZETCQYMHSA-N 0 0 217.656 0.427 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccccc1O ZINC000044339237 170254134 /nfs/dbraw/zinc/25/41/34/170254134.db2.gz AKXACSSFMCWJOB-VIFPVBQESA-N 0 0 209.245 0.825 10 0 BCAERN CCOC(=O)[C@@H](O)P(=O)(OC)OC ZINC000096395092 170256409 /nfs/dbraw/zinc/25/64/09/170256409.db2.gz FWJCNSHJQLOOFQ-LURJTMIESA-N 0 0 212.138 0.354 10 0 BCAERN CCOC(=O)[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000021996148 170256430 /nfs/dbraw/zinc/25/64/30/170256430.db2.gz HTZGTIDNENEORY-BQBZGAKWSA-N 0 0 204.222 0.062 10 0 BCAERN CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)OC ZINC000029474692 170256815 /nfs/dbraw/zinc/25/68/15/170256815.db2.gz OXQRLSIUMBHZJR-QMMMGPOBSA-N 0 0 243.259 0.104 10 0 BCAERN CCOC(=O)[C@@H]1SC(=S)N(C)[C@]1(C)O ZINC000003616202 170260495 /nfs/dbraw/zinc/26/04/95/170260495.db2.gz DOJFITTUVHSVNO-YLWLKBPMSA-N 0 0 235.330 0.590 10 0 BCAERN CCOC(=O)[C@@]1(C(N)=O)O[C@]1(C)C(C)C ZINC000003957691 170262629 /nfs/dbraw/zinc/26/26/29/170262629.db2.gz MHYJIDJBZIRGGN-NXEZZACHSA-N 0 0 215.249 0.219 10 0 BCAERN CCOC(=O)[C@@]12C=CC(=O)N[C@@]1(O)CCCC2 ZINC000095883952 170263175 /nfs/dbraw/zinc/26/31/75/170263175.db2.gz XPTURZQOXLSXHN-VXGBXAGGSA-N 0 0 239.271 0.485 10 0 BCAERN CCOC(=O)[C@@]1(O)NC(=O)c2ccccc21 ZINC000098178112 170263508 /nfs/dbraw/zinc/26/35/08/170263508.db2.gz ZXQNKISONGAFGH-LLVKDONJSA-N 0 0 221.212 0.138 10 0 BCAERN CCOC(=O)[C@H](C)CN(C)CC(=O)OC ZINC000050047767 170264313 /nfs/dbraw/zinc/26/43/13/170264313.db2.gz KTSURYZJJFTBFT-MRVPVSSYSA-N 0 0 217.265 0.290 10 0 BCAERN CCOC(=O)[C@H](C)NC1CCN(C(N)=O)CC1 ZINC000049370930 170267691 /nfs/dbraw/zinc/26/76/91/170267691.db2.gz VAAIXKHBVHAEQY-QMMMGPOBSA-N 0 0 243.307 0.071 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H]1CCC(=O)N[C@H]1C ZINC000309972677 170268205 /nfs/dbraw/zinc/26/82/05/170268205.db2.gz QHPXDAGRYHXJFC-CIUDSAMLSA-N 0 0 228.292 0.195 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)NC(C)(C)C ZINC000049372656 170268229 /nfs/dbraw/zinc/26/82/29/170268229.db2.gz JYGLRLAFHRJJHE-BDAKNGLRSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](C)NS(=O)(=O)c1cc[nH]c1 ZINC000049499742 170268267 /nfs/dbraw/zinc/26/82/67/170268267.db2.gz SJTUWUJZPTZJNT-ZETCQYMHSA-N 0 0 246.288 0.245 10 0 BCAERN CCOC(=O)[C@H]1CN(C2CC2)CCC1=O ZINC000031871172 170282054 /nfs/dbraw/zinc/28/20/54/170282054.db2.gz CYTHCMOPAYRQRJ-VIFPVBQESA-N 0 0 211.261 0.603 10 0 BCAERN CCOC(=O)[C@H]1NCCc2[nH]c(=O)ccc21 ZINC000261508606 170283154 /nfs/dbraw/zinc/28/31/54/170283154.db2.gz VEHBKAFLYSEQJC-JTQLQIEISA-N 0 0 222.244 0.537 10 0 BCAERN CCOC(=O)[C@]1(CO)C(=O)Nc2ccccc21 ZINC000001766261 170285673 /nfs/dbraw/zinc/28/56/73/170285673.db2.gz GEVDZPVPCSKFDW-LBPRGKRZSA-N 0 0 235.239 0.432 10 0 BCAERN CCOC(=O)[C@]1(O)NC(=O)c2ccccc21 ZINC000098178113 170286917 /nfs/dbraw/zinc/28/69/17/170286917.db2.gz ZXQNKISONGAFGH-NSHDSACASA-N 0 0 221.212 0.138 10 0 BCAERN CCOC(=O)c1c(N)nsc1NC ZINC000034240153 170288680 /nfs/dbraw/zinc/28/86/80/170288680.db2.gz UUKTWZRERZBRIA-UHFFFAOYSA-N 0 0 201.251 0.944 10 0 BCAERN CCOC(=O)c1c[nH]c2c(c1=O)[C@H](O)CCC2 ZINC000082302679 170289922 /nfs/dbraw/zinc/28/99/22/170289922.db2.gz SSDXEBGMPGCZKR-SECBINFHSA-N 0 0 237.255 0.921 10 0 BCAERN CCOC(=O)c1cccc(NCC(N)=O)c1 ZINC000040174287 170298558 /nfs/dbraw/zinc/29/85/58/170298558.db2.gz RHMZXWCDDLLESW-UHFFFAOYSA-N 0 0 222.244 0.761 10 0 BCAERN CCOC(=O)c1nc(-c2cnn(C)c2C)n(C)n1 ZINC000103920935 170306754 /nfs/dbraw/zinc/30/67/54/170306754.db2.gz FOIXOZNBKRXFEH-UHFFFAOYSA-N 0 0 249.274 0.701 10 0 BCAERN CCOC(=O)c1nc(SC)n[nH]c1=O ZINC000095756289 170307867 /nfs/dbraw/zinc/30/78/67/170307867.db2.gz KVGNDORPOFGSPD-UHFFFAOYSA-N 0 0 215.234 0.476 10 0 BCAERN CCOC(=O)c1ncn2cc[nH]c(=O)c12 ZINC000089195598 170308472 /nfs/dbraw/zinc/30/84/72/170308472.db2.gz ZBSXWXNJCBGYKO-UHFFFAOYSA-N 0 0 207.189 0.199 10 0 BCAERN CCOC(=O)c1ncnc2c1nnn2CC1CC1 ZINC000097758605 170308711 /nfs/dbraw/zinc/30/87/11/170308711.db2.gz AIQSOQFQZZRTKT-UHFFFAOYSA-N 0 0 247.258 0.808 10 0 BCAERN CCOC(=O)c1ncnc2c1nnn2CC ZINC000097758610 170308985 /nfs/dbraw/zinc/30/89/85/170308985.db2.gz NNWHQBHGSTVIJU-UHFFFAOYSA-N 0 0 221.220 0.418 10 0 BCAERN CCOC(=O)c1noc2ncnc(N)c12 ZINC000033358777 170309944 /nfs/dbraw/zinc/30/99/44/170309944.db2.gz VRFBVDGRJVCOGI-UHFFFAOYSA-N 0 0 208.177 0.377 10 0 BCAERN CCOC(CNC(=O)CC(C)=O)OCC ZINC000001655675 170316201 /nfs/dbraw/zinc/31/62/01/170316201.db2.gz WGMDZHIILJRFHT-UHFFFAOYSA-N 0 0 217.265 0.481 10 0 BCAERN CCOCCC(=O)NCc1nnc(N)s1 ZINC000020206018 170361479 /nfs/dbraw/zinc/36/14/79/170361479.db2.gz SQSCBEDLJDPPSZ-UHFFFAOYSA-N 0 0 230.293 0.163 10 0 BCAERN CCOCCCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000310140524 170364599 /nfs/dbraw/zinc/36/45/99/170364599.db2.gz MXBOPDBKCIFVRV-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN CCOCCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337793992 170366628 /nfs/dbraw/zinc/36/66/28/170366628.db2.gz VAKKZIQFDPDYPW-UWVGGRQHSA-N 0 0 242.319 0.586 10 0 BCAERN CCOCCCNC(=O)CC(N)=S ZINC000034956417 170375677 /nfs/dbraw/zinc/37/56/77/170375677.db2.gz PJAHFDVUOBFLEY-UHFFFAOYSA-N 0 0 204.295 0.205 10 0 BCAERN CCOCCCNC(=O)c1ccc(NC)nn1 ZINC000050744115 170379723 /nfs/dbraw/zinc/37/97/23/170379723.db2.gz MNKHBTBNEUKUMA-UHFFFAOYSA-N 0 0 238.291 0.675 10 0 BCAERN CCCc1nccnc1NCC(=O)NCC ZINC000663345188 411633187 /nfs/dbraw/zinc/63/31/87/411633187.db2.gz GOHGKPCQSFUJJE-UHFFFAOYSA-N 0 0 222.292 0.977 10 0 BCAERN CCOC[C@@H](C)NC(=O)c1[nH]nc(CC)c1N ZINC000050307889 170430873 /nfs/dbraw/zinc/43/08/73/170430873.db2.gz NGIXOJQGYHFCIC-SSDOTTSWSA-N 0 0 240.307 0.709 10 0 BCAERN CCOC[C@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000355881380 170445318 /nfs/dbraw/zinc/44/53/18/170445318.db2.gz OYPKBTTUQBDNGZ-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN CCOCc1cccc(S(N)(=O)=O)c1 ZINC000073635847 170459114 /nfs/dbraw/zinc/45/91/14/170459114.db2.gz WFQGNTOEJBGBGI-UHFFFAOYSA-N 0 0 215.274 0.871 10 0 BCAERN CCOc1cc2c(cc1N)OCC(=O)N2 ZINC000035453330 170529572 /nfs/dbraw/zinc/52/95/72/170529572.db2.gz GXANULYHHZCBCG-UHFFFAOYSA-N 0 0 208.217 0.998 10 0 BCAERN CO[C@]1(C)C[C@H]1NC1N=NC(=S)S1 ZINC000575529031 411680231 /nfs/dbraw/zinc/68/02/31/411680231.db2.gz XDHHJUQOPSRANZ-CLZZGJSISA-N 0 0 217.319 1.416 10 0 BCAERN CCCc1nccnc1NC[C@H](O)CO ZINC000663728520 411733023 /nfs/dbraw/zinc/73/30/23/411733023.db2.gz XQADQUJAUJFTSL-QMMMGPOBSA-N 0 0 211.265 0.194 10 0 BCAERN CCOc1noc(-c2nnnn2C)c1C ZINC000038951800 170606223 /nfs/dbraw/zinc/60/62/23/170606223.db2.gz ASVDGZPGVHDWFG-UHFFFAOYSA-N 0 0 209.209 0.572 10 0 BCAERN CCCc1nccnc1N1CCO[C@@H](CO)C1 ZINC000663695870 411724637 /nfs/dbraw/zinc/72/46/37/411724637.db2.gz CTRGHQVHMANZGM-SNVBAGLBSA-N 0 0 237.303 0.627 10 0 BCAERN CC[C@@H](C(N)=O)N1C[C@H](C=C(F)F)CC1=O ZINC000011726774 170675383 /nfs/dbraw/zinc/67/53/83/170675383.db2.gz ANWPENAPCIFDSZ-RQJHMYQMSA-N 0 0 232.230 0.879 10 0 investigational BCAERN CC[C@@H](C(N)=O)N1C[C@@H](C(C)C)CC1=O ZINC000013559062 170675750 /nfs/dbraw/zinc/67/57/50/170675750.db2.gz FEJILBHRUARNKM-IUCAKERBSA-N 0 0 212.293 0.755 10 0 BCAERN C[C@@H](CF)Nc1nc(Cl)ncc1N ZINC000575583071 411817646 /nfs/dbraw/zinc/81/76/46/411817646.db2.gz JNYLXNWTULSBDS-BYPYZUCNSA-N 0 0 204.636 1.482 10 0 BCAERN C[C@@H](Nc1cc(C#N)cnn1)[C@H]1CCCO1 ZINC000396939133 411829804 /nfs/dbraw/zinc/82/98/04/411829804.db2.gz SILMDIKSGYUPCS-PSASIEDQSA-N 0 0 218.260 1.328 10 0 BCAERN CC[C@@H](C)N(CCOC)C(=O)c1n[nH]cc1N ZINC000062812030 170731641 /nfs/dbraw/zinc/73/16/41/170731641.db2.gz BDLFDCBVJQRMDG-MRVPVSSYSA-N 0 0 240.307 0.879 10 0 BCAERN CC(=O)N1CCNC[C@H]1c1ccc(N)nc1 ZINC000616639367 411854585 /nfs/dbraw/zinc/85/45/85/411854585.db2.gz UMJDIXHSDYYMSA-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN CC(=O)N1CCO[C@H](c2cc(N)n[nH]2)CC1 ZINC000616665580 411854743 /nfs/dbraw/zinc/85/47/43/411854743.db2.gz MZQBLUCCJZZYNM-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccnc(N)c1 ZINC000616642341 411854826 /nfs/dbraw/zinc/85/48/26/411854826.db2.gz IBRPRWGSEPUGPL-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccc(N)nc2)CC1 ZINC000616666187 411855416 /nfs/dbraw/zinc/85/54/16/411855416.db2.gz KKMAPWQTPREIKW-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccc(N)nc2)C1 ZINC000616649125 411855939 /nfs/dbraw/zinc/85/59/39/411855939.db2.gz UWKSYXLPKULUMW-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN COC(=O)c1cn(-c2ccc(N)nc2)cn1 ZINC000584617770 411856424 /nfs/dbraw/zinc/85/64/24/411856424.db2.gz JUPVBXZAJOLQSA-UHFFFAOYSA-N 0 0 218.216 0.636 10 0 BCAERN CCN1CCOCC[C@H]1c1cc(N)n[nH]1 ZINC000616599412 411857929 /nfs/dbraw/zinc/85/79/29/411857929.db2.gz YYAWTKUQKCLNGL-VIFPVBQESA-N 0 0 210.281 0.775 10 0 BCAERN CCN1CCOCC[C@@H]1c1c[nH]nc1N ZINC000616599524 411858783 /nfs/dbraw/zinc/85/87/83/411858783.db2.gz QWJSQSGARNNNMX-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN CCOC(=O)N1CC[C@H](c2cc(N)n[nH]2)C1 ZINC000616610297 411863036 /nfs/dbraw/zinc/86/30/36/411863036.db2.gz MUYSPXYOJOUBHQ-ZETCQYMHSA-N 0 0 224.264 0.938 10 0 BCAERN CO[C@]1(C)C[C@H]1N1C(=S)N=NC1N ZINC000575458398 411890195 /nfs/dbraw/zinc/89/01/95/411890195.db2.gz QMFALRZBZFZTFX-CLZZGJSISA-N 0 0 200.267 0.499 10 0 BCAERN C[C@H]1CN(C(=O)c2ncccc2N)C[C@H](C)O1 ZINC000132270426 411891343 /nfs/dbraw/zinc/89/13/43/411891343.db2.gz TVZBCGKIVTZLIT-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN CO[C@]1(C)C[C@@H]1N1C(=S)N=NC1N ZINC000575458401 411899670 /nfs/dbraw/zinc/89/96/70/411899670.db2.gz QMFALRZBZFZTFX-MHTLYPKNSA-N 0 0 200.267 0.499 10 0 BCAERN COC(=O)N1CCC[C@@H](n2ccc(N)n2)C1 ZINC000616618691 411909693 /nfs/dbraw/zinc/90/96/93/411909693.db2.gz RZSZZNVKPHUERX-MRVPVSSYSA-N 0 0 224.264 0.869 10 0 BCAERN COC(=O)N1CCC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616618678 411910151 /nfs/dbraw/zinc/91/01/51/411910151.db2.gz ROHYPYIZBUJCNX-SSDOTTSWSA-N 0 0 224.264 0.938 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)N1CCOCC1 ZINC000071842261 411915808 /nfs/dbraw/zinc/91/58/08/411915808.db2.gz WOEPFOFGBAHERZ-JTQLQIEISA-N 0 0 228.292 0.597 10 0 BCAERN CC[C@@H](CCO)NC(=O)[C@@]1(OC)CCOC1 ZINC000356353765 170819299 /nfs/dbraw/zinc/81/92/99/170819299.db2.gz ASVYHZQTMMWJFG-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN C[C@H]1COC[C@H]1N1C(=S)N=NC1N ZINC000575488463 411929911 /nfs/dbraw/zinc/92/99/11/411929911.db2.gz SGDNIROBFXNVFP-CRCLSJGQSA-N 0 0 200.267 0.356 10 0 BCAERN CC[C@@H](CO)NC(=O)c1cccc(F)c1N ZINC000082697555 170838947 /nfs/dbraw/zinc/83/89/47/170838947.db2.gz ZBYKWNJGKNZSMZ-ZETCQYMHSA-N 0 0 226.251 0.909 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccnc(N)c2)C1 ZINC000616611112 411871723 /nfs/dbraw/zinc/87/17/23/411871723.db2.gz APBNPDOERMGRBE-SECBINFHSA-N 0 0 241.316 0.413 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1c[nH]nc1N ZINC000616615295 411872768 /nfs/dbraw/zinc/87/27/68/411872768.db2.gz LFIYPYHIXZTMGD-MRVPVSSYSA-N 0 0 244.320 0.479 10 0 BCAERN Nc1ccnc(CN2CC[C@H](CCO)C2)n1 ZINC000336687861 411968141 /nfs/dbraw/zinc/96/81/41/411968141.db2.gz VIBQROVXKBVISD-SECBINFHSA-N 0 0 222.292 0.263 10 0 BCAERN NC(=O)N1CCCC[C@@H]1c1c[nH]nc1N ZINC000616615950 411973497 /nfs/dbraw/zinc/97/34/97/411973497.db2.gz ZGCISZKJLWGSOU-SSDOTTSWSA-N 0 0 209.253 0.598 10 0 BCAERN NC(=O)N1CCC[C@H](c2cc(N)n[nH]2)CC1 ZINC000616628732 411976856 /nfs/dbraw/zinc/97/68/56/411976856.db2.gz QCTXHSJKVRIOMJ-ZETCQYMHSA-N 0 0 223.280 0.640 10 0 BCAERN Nc1nc(=NC2CC(F)(F)C2)s[nH]1 ZINC000575450422 411978408 /nfs/dbraw/zinc/97/84/08/411978408.db2.gz YDSVQHQQVRHWKH-UHFFFAOYSA-N 0 0 206.221 0.752 10 0 BCAERN OCC1CC(Nc2ccc3nncn3n2)C1 ZINC000664646204 412004536 /nfs/dbraw/zinc/00/45/36/412004536.db2.gz STEZOLZBNDAGLX-UHFFFAOYSA-N 0 0 219.248 0.307 10 0 BCAERN CC[C@@H](Nc1ncnc2n[nH]cc21)C(N)=O ZINC000290874394 170917770 /nfs/dbraw/zinc/91/77/70/170917770.db2.gz BFAHDUOVYGHHTQ-ZCFIWIBFSA-N 0 0 220.236 0.029 10 0 BCAERN Cn1nc(N)cc1C1(C(N)=O)CCCC1 ZINC000584602936 411954229 /nfs/dbraw/zinc/95/42/29/411954229.db2.gz IKVZCCGUOXZUCF-UHFFFAOYSA-N 0 0 208.265 0.299 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@@H](O)[C@H](CO)CO2)OC1 ZINC000005923353 171060489 /nfs/dbraw/zinc/06/04/89/171060489.db2.gz VDWRKBZMQNPUOB-KKOKHZNYSA-N 0 0 230.304 0.909 10 0 endogenous,in-man BCAERN CC[C@@H]1CN(C(=O)c2ncccc2O)CCN1C ZINC000104144621 171073886 /nfs/dbraw/zinc/07/38/86/171073886.db2.gz LKFPFPDREUKMBT-SNVBAGLBSA-N 0 0 249.314 0.953 10 0 BCAERN CC[C@@H]1CO[C@H](C)C[N@@H+]1CCn1ccc(N)n1 ZINC000071377887 171112461 /nfs/dbraw/zinc/11/24/61/171112461.db2.gz RBCKLUZYHIDDEW-GHMZBOCLSA-N 0 0 238.335 0.965 10 0 BCAERN CC[C@@](C)(NCc1ccnc(C)n1)C(N)=O ZINC000304070796 171176540 /nfs/dbraw/zinc/17/65/40/171176540.db2.gz OJJSECAPCBLGRD-LLVKDONJSA-N 0 0 222.292 0.529 10 0 BCAERN CC[C@@](C)(O)CN1C[C@@H](C)S(=O)(=O)[C@@H](C)C1 ZINC000352711638 171180032 /nfs/dbraw/zinc/18/00/32/171180032.db2.gz XBQPMNIWJDHSHT-OUAUKWLOSA-N 0 0 249.376 0.655 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1 ZINC000037374387 171236702 /nfs/dbraw/zinc/23/67/02/171236702.db2.gz OLUOKOOFRNJUOD-SECBINFHSA-N 0 0 200.282 0.487 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1CCC(C(=O)NC)CC1 ZINC000042237165 171236924 /nfs/dbraw/zinc/23/69/24/171236924.db2.gz XHMCDNGHKWWDML-SECBINFHSA-N 0 0 228.292 0.308 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[S@](=O)[C@H](C)C1 ZINC000306953042 171237546 /nfs/dbraw/zinc/23/75/46/171237546.db2.gz HPJCXWIBPHTTDN-WGZSSWNPSA-N 0 0 219.306 0.302 10 0 BCAERN CC[C@H](C(C)C)n1c(N)cc(=O)[nH]c1=O ZINC000042590429 171242839 /nfs/dbraw/zinc/24/28/39/171242839.db2.gz STGKWGRIDIGZFA-SSDOTTSWSA-N 0 0 211.265 0.726 10 0 BCAERN CC[C@H](C)CC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000375774062 171258108 /nfs/dbraw/zinc/25/81/08/171258108.db2.gz MSOXRQVWDRXHPV-CABZTGNLSA-N 0 0 242.319 0.261 10 0 BCAERN CC[C@H](C)N(CC(=O)[O-])CC(=O)N(C)C1CC1 ZINC000049306419 171311408 /nfs/dbraw/zinc/31/14/08/171311408.db2.gz GCUFWBBEIZDEES-VIFPVBQESA-N 0 0 242.319 0.792 10 0 BCAERN CC[C@H](C)N1C(=O)C[C@@H]([NH2+]C2CC2)C1=O ZINC000036853919 171317840 /nfs/dbraw/zinc/31/78/40/171317840.db2.gz KCWPUTNBAUIICN-IONNQARKSA-N 0 0 210.277 0.664 10 0 BCAERN CC[C@H](C)NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000171864897 171330254 /nfs/dbraw/zinc/33/02/54/171330254.db2.gz CYWANEABJOQZQW-IUCAKERBSA-N 0 0 237.307 0.691 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240138 171333498 /nfs/dbraw/zinc/33/34/98/171333498.db2.gz YEVUCELZKWBZRJ-JGVFFNPUSA-N 0 0 222.292 0.824 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)CCCC(=O)OC ZINC000037813204 171369565 /nfs/dbraw/zinc/36/95/65/171369565.db2.gz MLAGAKWSSDXNIF-GXSJLCMTSA-N 0 0 244.335 0.771 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@H](CO)C1 ZINC000036227576 171370003 /nfs/dbraw/zinc/37/00/03/171370003.db2.gz ZBXBFAJQLOPEQT-GARJFASQSA-N 0 0 228.336 0.591 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C1=N[C@@H](C(=O)[O-])CS1 ZINC000255983469 171372558 /nfs/dbraw/zinc/37/25/58/171372558.db2.gz KMNWSXQQLQQBQX-RRKCRQDMSA-N 0 0 216.306 0.958 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)c1nonc1N ZINC000054432364 171387992 /nfs/dbraw/zinc/38/79/92/171387992.db2.gz YAUKRISTUOFEDO-WDSKDSINSA-N 0 0 212.253 0.816 10 0 BCAERN C[C@@H]1COC[C@H]1NC1N=NC(=S)S1 ZINC000575488249 412140150 /nfs/dbraw/zinc/14/01/50/412140150.db2.gz RCHRBYNHDYEZSY-RFZPGFLSSA-N 0 0 217.319 1.274 10 0 BCAERN NCc1nc(CN2CC[C@H]3C[C@H]3C2)no1 ZINC000662314275 412093094 /nfs/dbraw/zinc/09/30/94/412093094.db2.gz CQHHPKFSUCBBKA-YUMQZZPRSA-N 0 0 208.265 0.370 10 0 BCAERN NCc1nc(CN2CC[C@@H]3C[C@@H]3C2)no1 ZINC000662314270 412095951 /nfs/dbraw/zinc/09/59/51/412095951.db2.gz CQHHPKFSUCBBKA-HTQZYQBOSA-N 0 0 208.265 0.370 10 0 BCAERN Nc1cccnc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000132661818 412182126 /nfs/dbraw/zinc/18/21/26/412182126.db2.gz MORGTXJBGNNAJS-VHSXEESVSA-N 0 0 235.287 0.697 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCC[C@H]1C)C(N)=O ZINC000357840282 171508285 /nfs/dbraw/zinc/50/82/85/171508285.db2.gz OAKWXEBRXXJOJB-VGMNWLOBSA-N 0 0 212.293 0.803 10 0 BCAERN CC[C@H](NC(=O)c1ccc(F)nc1)C(N)=O ZINC000291612673 171511004 /nfs/dbraw/zinc/51/10/04/171511004.db2.gz HJKYOSUSCXHOBT-ZETCQYMHSA-N 0 0 225.223 0.214 10 0 BCAERN CC(=O)N1CCOC[C@H](Nc2cc[nH]n2)C1 ZINC000616663111 412158129 /nfs/dbraw/zinc/15/81/29/412158129.db2.gz IXEKOQVSXSLETE-SECBINFHSA-N 0 0 224.264 0.069 10 0 BCAERN CC(C)(C)OC(=O)Nc1ccc2nncn2n1 ZINC000575601043 412213984 /nfs/dbraw/zinc/21/39/84/412213984.db2.gz HLCNZEKIEGOTOG-UHFFFAOYSA-N 0 0 235.247 1.471 10 0 BCAERN NC(=O)N1CCCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616630686 412289262 /nfs/dbraw/zinc/28/92/62/412289262.db2.gz SGZCSZMOIVLCFR-MRVPVSSYSA-N 0 0 223.280 0.755 10 0 BCAERN O=C(CNc1ccccc1)N[C@@H]1CCNC1=O ZINC000662586087 412231117 /nfs/dbraw/zinc/23/11/17/412231117.db2.gz FFQZZLAUGXVYOP-SNVBAGLBSA-N 0 0 233.271 0.103 10 0 BCAERN CC(C)c1nccnc1NC[C@@]1(O)CCOC1 ZINC000413198647 412323932 /nfs/dbraw/zinc/32/39/32/412323932.db2.gz HTFQOGVAIZQGAN-LBPRGKRZSA-N 0 0 237.303 1.163 10 0 BCAERN CC(C)c1nccnc1NC[C@H]1COCCO1 ZINC000413070562 412324476 /nfs/dbraw/zinc/32/44/76/412324476.db2.gz LWNCRZHNBJOVCK-JTQLQIEISA-N 0 0 237.303 1.427 10 0 BCAERN C[C@H](NC(=O)[C@@H]1COCCN1)c1cscn1 ZINC000662857038 412326748 /nfs/dbraw/zinc/32/67/48/412326748.db2.gz BZQWLRHOESVSEQ-YUMQZZPRSA-N 0 0 241.316 0.309 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@H]2COCCN2)O1 ZINC000662872179 412330679 /nfs/dbraw/zinc/33/06/79/412330679.db2.gz CMCREXDHPSTYRG-OUAUKWLOSA-N 0 0 242.319 0.049 10 0 BCAERN O=C([C@@H]1COCCN1)N1CCC[C@H](CCF)C1 ZINC000662879635 412333239 /nfs/dbraw/zinc/33/32/39/412333239.db2.gz CNFVLKNUVKKFIN-MNOVXSKESA-N 0 0 244.310 0.573 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC(C)(F)F ZINC000662898622 412340098 /nfs/dbraw/zinc/34/00/98/412340098.db2.gz QFNIKAAQRAKFJX-RQJHMYQMSA-N 0 0 222.235 0.135 10 0 BCAERN CCCCCn1c2[nH]cnc2c(=O)nc1NN ZINC000114092970 412341662 /nfs/dbraw/zinc/34/16/62/412341662.db2.gz UCRCNIWHZYYWRF-UHFFFAOYSA-N 0 0 236.279 0.595 10 0 BCAERN Cc1cn(C)nc1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000662971163 412360954 /nfs/dbraw/zinc/36/09/54/412360954.db2.gz ZBGVXFQORCMZSP-BDAKNGLRSA-N 0 0 238.291 0.044 10 0 BCAERN NC(=O)c1ccc(N[C@H]2CCC[C@H](O)C2)nn1 ZINC000608752708 412293213 /nfs/dbraw/zinc/29/32/13/412293213.db2.gz KZEAPXBYECIDRT-YUMQZZPRSA-N 0 0 236.275 0.291 10 0 BCAERN Nc1cnc(NCC2CSC2)s1 ZINC000575485947 412302979 /nfs/dbraw/zinc/30/29/79/412302979.db2.gz DHNWPJULLMSGCS-UHFFFAOYSA-N 0 0 201.320 1.500 10 0 BCAERN CCc1nc2nnc3c(cc[nH]c3=O)n2n1 ZINC000072466666 172015305 /nfs/dbraw/zinc/01/53/05/172015305.db2.gz MYGORJLASWKUOB-UHFFFAOYSA-N 0 0 216.204 0.336 10 0 BCAERN CCc1nn2c(nc(CO)cc2=O)s1 ZINC000021952538 172045127 /nfs/dbraw/zinc/04/51/27/172045127.db2.gz TUSKKPROOJLMNZ-UHFFFAOYSA-N 0 0 211.246 0.206 10 0 BCAERN CCc1nnc(CN2CCC[C@H]2CO)n1C ZINC000104961556 172049982 /nfs/dbraw/zinc/04/99/82/172049982.db2.gz FMOURVWKOMIDLW-VIFPVBQESA-N 0 0 224.308 0.334 10 0 BCAERN CCc1nnc(N2C(=O)CCC2=O)s1 ZINC000005717821 172056402 /nfs/dbraw/zinc/05/64/02/172056402.db2.gz YRHGZXDLYOYDHX-UHFFFAOYSA-N 0 0 211.246 0.754 10 0 BCAERN CCc1nnnn1-c1ccc(N)cc1F ZINC000043474309 172068339 /nfs/dbraw/zinc/06/83/39/172068339.db2.gz APTULAKVSXVSIF-UHFFFAOYSA-N 0 0 207.212 0.946 10 0 BCAERN CCc1occc1C(=O)N1CCO[C@H](CO)C1 ZINC000234201950 172115150 /nfs/dbraw/zinc/11/51/50/172115150.db2.gz WWNYQKAMOQVJAB-VIFPVBQESA-N 0 0 239.271 0.675 10 0 BCAERN CCn1c2nc(N)ccc2c(=O)n(CC)c1=O ZINC000034108876 172132130 /nfs/dbraw/zinc/13/21/30/172132130.db2.gz BWPGDPIUSSULMT-UHFFFAOYSA-N 0 0 234.259 0.180 10 0 BCAERN CCn1c2ccnc(N)c2c(=O)n(CC)c1=O ZINC000034277509 172132211 /nfs/dbraw/zinc/13/22/11/172132211.db2.gz ITJOVJQYJMXXBT-UHFFFAOYSA-N 0 0 234.259 0.180 10 0 BCAERN CCn1c(=O)[nH]c(=O)c2cc([C@@H](C)O)c(C)nc21 ZINC000072416704 172132273 /nfs/dbraw/zinc/13/22/73/172132273.db2.gz KNXASCVISMKZEV-SSDOTTSWSA-N 0 0 249.270 0.466 10 0 BCAERN CCn1c(C)nnc1CN[C@@H]1CCO[C@H]1C ZINC000348154439 172138217 /nfs/dbraw/zinc/13/82/17/172138217.db2.gz VVUXAAXZZJDWAE-WCBMZHEXSA-N 0 0 224.308 0.873 10 0 BCAERN CCn1c(C)nnc1CN1CCO[C@H](C)C1 ZINC000195046207 172138256 /nfs/dbraw/zinc/13/82/56/172138256.db2.gz WXTFFXRROUAOJG-SECBINFHSA-N 0 0 224.308 0.827 10 0 BCAERN CCn1c(C)nnc1-c1cnn(C)c1N ZINC000042029865 172139421 /nfs/dbraw/zinc/13/94/21/172139421.db2.gz XOZYTNNSFXWCJL-UHFFFAOYSA-N 0 0 206.253 0.589 10 0 BCAERN CCn1cc(Cn2cnc3c2ncnc3N)cn1 ZINC000104124980 172178231 /nfs/dbraw/zinc/17/82/31/172178231.db2.gz RXZJRPHPFMFDIF-UHFFFAOYSA-N 0 0 243.274 0.673 10 0 BCAERN CCn1cc(N[C@@H]2CC(=O)N(C)C2=O)cn1 ZINC000102665028 172186219 /nfs/dbraw/zinc/18/62/19/172186219.db2.gz VRHVRPMNSGKCAZ-MRVPVSSYSA-N 0 0 222.248 0.072 10 0 BCAERN CCn1cc(S(=O)(=O)N(C)C2CC2)c(N)n1 ZINC000037471557 172191265 /nfs/dbraw/zinc/19/12/65/172191265.db2.gz MOHIZHHXTZQDIV-UHFFFAOYSA-N 0 0 244.320 0.268 10 0 BCAERN CCn1ccc(=O)n(CCn2ccnc2C)c1=O ZINC000104295578 172200143 /nfs/dbraw/zinc/20/01/43/172200143.db2.gz UVWBGAOBUUQEKH-UHFFFAOYSA-N 0 0 248.286 0.235 10 0 BCAERN CCn1ccnc(N[C@H]2CCCC[C@H]2O)c1=O ZINC000061766494 172212570 /nfs/dbraw/zinc/21/25/70/172212570.db2.gz VSODNFJVEVUBKC-VHSXEESVSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc1[C@@H](C)S(N)(=O)=O ZINC000095091272 172228861 /nfs/dbraw/zinc/22/88/61/172228861.db2.gz FVMCNZBRFJZBQH-ZCFIWIBFSA-N 0 0 203.267 0.253 10 0 BCAERN CCn1nc(Br)c(=O)n(CC)c1=O ZINC000026443406 172241309 /nfs/dbraw/zinc/24/13/09/172241309.db2.gz ORSSGVKMUMDABM-UHFFFAOYSA-N 0 0 248.080 0.207 10 0 BCAERN CCn1nc(C)c(S(=O)(=O)NC2CC2)c1C ZINC000028577469 172248268 /nfs/dbraw/zinc/24/82/68/172248268.db2.gz NZYSNBUPVNCHPM-UHFFFAOYSA-N 0 0 243.332 0.961 10 0 BCAERN CCn1nnc2c1ncn(CC(C)C)c2=O ZINC000013531315 172288185 /nfs/dbraw/zinc/28/81/85/172288185.db2.gz UCMSSGVFXUANKF-UHFFFAOYSA-N 0 0 221.264 0.664 10 0 BCAERN CN(C(=O)C(C)(C)[NH3+])C(C)(C)C(=O)[O-] ZINC000061150892 172295113 /nfs/dbraw/zinc/29/51/13/172295113.db2.gz IZBLUNGGAIJCBE-UHFFFAOYSA-N 0 0 202.254 0.045 10 0 BCAERN CN(C(=O)C[NH2+]CCC(=O)[O-])C1CCCCC1 ZINC000035386646 172309099 /nfs/dbraw/zinc/30/90/99/172309099.db2.gz GHTMNUKESCEPFL-UHFFFAOYSA-N 0 0 242.319 0.842 10 0 BCAERN CN(C(=O)[C@H]([NH3+])CC(=O)[O-])c1ccccc1 ZINC000082538913 172332140 /nfs/dbraw/zinc/33/21/40/172332140.db2.gz ZYQHITSDGGDLQX-SECBINFHSA-N 0 0 222.244 0.451 10 0 BCAERN CN(C(=O)[C@H]1CCCCC(=O)N1)C1CC(O)C1 ZINC000336253522 172332946 /nfs/dbraw/zinc/33/29/46/172332946.db2.gz YKZBJASKKNMGCS-UDNWOFFPSA-N 0 0 240.303 0.027 10 0 BCAERN CN(C(=O)[C@H]1CCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150782 172333778 /nfs/dbraw/zinc/33/37/78/172333778.db2.gz PIYSWEWKPOROLW-SSDOTTSWSA-N 0 0 214.265 0.060 10 0 BCAERN CN(C(=O)c1cc(N)ccn1)C1CCOCC1 ZINC000050703793 172337759 /nfs/dbraw/zinc/33/77/59/172337759.db2.gz TUZSHZUFMDIRHU-UHFFFAOYSA-N 0 0 235.287 0.915 10 0 BCAERN CN(C(=O)c1nc(N)n[nH]1)C1CCCC1 ZINC000055164700 172347642 /nfs/dbraw/zinc/34/76/42/172347642.db2.gz LVCVRSAGUKACCX-UHFFFAOYSA-N 0 0 209.253 0.402 10 0 BCAERN CN(C(=O)c1cnn2ccncc12)[C@@H]1CCOC1 ZINC000329512946 172347977 /nfs/dbraw/zinc/34/79/77/172347977.db2.gz CKYKMMZVQJTBFQ-SECBINFHSA-N 0 0 246.270 0.590 10 0 BCAERN CN(C(=O)c1nonc1N)c1ccccn1 ZINC000054419895 172349201 /nfs/dbraw/zinc/34/92/01/172349201.db2.gz TYWRCZZIFYOWBS-UHFFFAOYSA-N 0 0 219.204 0.323 10 0 BCAERN CN(C)C(=O)CC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070557493 172360541 /nfs/dbraw/zinc/36/05/41/172360541.db2.gz FECFYEGIGAJZHA-VHSXEESVSA-N 0 0 242.319 0.698 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(F)cc1CO ZINC000037271250 172363872 /nfs/dbraw/zinc/36/38/72/172363872.db2.gz GLVPDIJYGIVDIA-UHFFFAOYSA-N 0 0 240.278 0.842 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(N)cc1F ZINC000037270814 172364374 /nfs/dbraw/zinc/36/43/74/172364374.db2.gz YCHLGGHGPMMEGG-UHFFFAOYSA-N 0 0 225.267 0.932 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCCC[C@H]1CCC(=O)[O-] ZINC000050924708 172365011 /nfs/dbraw/zinc/36/50/11/172365011.db2.gz NLFVYAPGTHLWJZ-JTQLQIEISA-N 0 0 242.319 0.794 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027575 172365443 /nfs/dbraw/zinc/36/54/43/172365443.db2.gz RIPSKRQBBFJAJJ-VIFPVBQESA-N 0 0 228.292 0.404 10 0 BCAERN CN(C)C(=O)CN1CCc2ccc(N)cc21 ZINC000019875081 172367249 /nfs/dbraw/zinc/36/72/49/172367249.db2.gz QJBNWRTXOJZUEF-UHFFFAOYSA-N 0 0 219.288 0.720 10 0 BCAERN CN(C)C(=O)CNc1ccnc(Cl)n1 ZINC000051849475 172371727 /nfs/dbraw/zinc/37/17/27/172371727.db2.gz CGCTXPCYXITSOB-UHFFFAOYSA-N 0 0 214.656 0.630 10 0 BCAERN CN(C)C(=O)CNc1ccc(C(N)=S)cc1 ZINC000037225593 172371869 /nfs/dbraw/zinc/37/18/69/172371869.db2.gz NLBMDWJWVNOPLF-UHFFFAOYSA-N 0 0 237.328 0.821 10 0 BCAERN CN(C)C(=O)CNc1ncccc1C(N)=S ZINC000037225596 172372512 /nfs/dbraw/zinc/37/25/12/172372512.db2.gz PFJWDQZZYMYDSO-UHFFFAOYSA-N 0 0 238.316 0.216 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1c1ccc(N)cn1 ZINC000036132137 172386421 /nfs/dbraw/zinc/38/64/21/172386421.db2.gz PSOWQHPOGVNWPQ-SNVBAGLBSA-N 0 0 234.303 0.721 10 0 BCAERN CN(C)C(=O)c1cc(OC2CC2)cc(N)n1 ZINC000095724235 172388521 /nfs/dbraw/zinc/38/85/21/172388521.db2.gz FBEXMDBXGFIFRX-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cc(NCCC(N)=O)ccn1 ZINC000036747456 172388859 /nfs/dbraw/zinc/38/88/59/172388859.db2.gz OXXDTKJTZKWHEM-UHFFFAOYSA-N 0 0 236.275 0.071 10 0 BCAERN C[NH+](C)C[C@H]1CCCN1C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000061643255 172494610 /nfs/dbraw/zinc/49/46/10/172494610.db2.gz ZXJYOARYXGJZGM-UTLUCORTSA-N 0 0 240.303 0.260 10 0 BCAERN C[NH+](C)C[C@H]1CCn2ncc(C(=O)[O-])c2C1 ZINC000098096629 172497768 /nfs/dbraw/zinc/49/77/68/172497768.db2.gz LWFCVHLXKNMXBI-QMMMGPOBSA-N 0 0 223.276 0.705 10 0 BCAERN CN(C)S(=O)(=O)c1ccc(CCCO)cc1 ZINC000032101285 172517028 /nfs/dbraw/zinc/51/70/28/172517028.db2.gz MPQYCJTXZVCNMA-UHFFFAOYSA-N 0 0 243.328 0.862 10 0 BCAERN CN(C)[C@@H]1C=C(OC2CC2)C=C([N+](=O)[O-])N1 ZINC000095722375 172522414 /nfs/dbraw/zinc/52/24/14/172522414.db2.gz QBVHMRHJFNFJGS-SECBINFHSA-N 0 0 225.248 0.658 10 0 BCAERN CN(CC1CCC1)C(=O)c1nc(N)n[nH]1 ZINC000061479772 172655717 /nfs/dbraw/zinc/65/57/17/172655717.db2.gz QXNCJZAHZYCTQF-UHFFFAOYSA-N 0 0 209.253 0.259 10 0 BCAERN CN(c1cccc(N)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000036869568 172949318 /nfs/dbraw/zinc/94/93/18/172949318.db2.gz IKGSUOLULUFYTD-LLVKDONJSA-N 0 0 240.328 0.892 10 0 BCAERN CN1C(=O)C[C@@H](Nc2ccc(F)cc2)C1=O ZINC000102655026 172966017 /nfs/dbraw/zinc/96/60/17/172966017.db2.gz FFKXNLMADBFNOU-SECBINFHSA-N 0 0 222.219 0.995 10 0 BCAERN CN1C2=NCCN2c2ccc(N)cc2C1=O ZINC000049453346 172972582 /nfs/dbraw/zinc/97/25/82/172972582.db2.gz VSPPKGGBNRJOPB-UHFFFAOYSA-N 0 0 216.244 0.530 10 0 BCAERN CN1C(=O)c2cc(N)ccc2S1(=O)=O ZINC000052125880 172972646 /nfs/dbraw/zinc/97/26/46/172972646.db2.gz NVPLNXYJCPCDAR-UHFFFAOYSA-N 0 0 212.230 0.043 10 0 BCAERN C[NH+]1CCC([C@@H]2OCC[C@@H]2C(=O)[O-])CC1 ZINC000238853566 173000739 /nfs/dbraw/zinc/00/07/39/173000739.db2.gz KBYQGUBGWJRIPN-UWVGGRQHSA-N 0 0 213.277 0.818 10 0 BCAERN C[N@@H+]1CCC[C@H](CNC(=O)C2(C(=O)[O-])CC2)C1 ZINC000050292807 173042814 /nfs/dbraw/zinc/04/28/14/173042814.db2.gz XPXFPLLYZSRACL-SECBINFHSA-N 0 0 240.303 0.309 10 0 BCAERN C[N@@H+]1CCC[C@H](NC(=O)CCC(=O)[O-])C1 ZINC000040673231 173045161 /nfs/dbraw/zinc/04/51/61/173045161.db2.gz XSEPMCWDZGJNHK-QMMMGPOBSA-N 0 0 214.265 0.062 10 0 BCAERN CN1CCN(C(=O)c2ccc(N)nc2)CC1(C)C ZINC000104360450 173071843 /nfs/dbraw/zinc/07/18/43/173071843.db2.gz KNJMYNJBYADJNT-UHFFFAOYSA-N 0 0 248.330 0.830 10 0 BCAERN CN1CC[NH+](CC2(C(=O)[O-])CCOCC2)CC1 ZINC000052198352 173078408 /nfs/dbraw/zinc/07/84/08/173078408.db2.gz SOQNBEBPICABCC-UHFFFAOYSA-N 0 0 242.319 0.115 10 0 BCAERN C[N@@H+]1CCN(Cc2ccccc2)[C@H](C(=O)[O-])C1 ZINC000060053024 173088023 /nfs/dbraw/zinc/08/80/23/173088023.db2.gz FTVNPPFPFGCFMD-LBPRGKRZSA-N 0 0 234.299 0.887 10 0 BCAERN CN1CCN(Cc2ccnc(N)c2)C1=O ZINC000052886364 173091197 /nfs/dbraw/zinc/09/11/97/173091197.db2.gz QWSITRDCXXPVIF-UHFFFAOYSA-N 0 0 206.249 0.531 10 0 BCAERN CN1CC[NH+]([C@]2(C(=O)[O-])CCCSC2)CC1 ZINC000061575607 173094695 /nfs/dbraw/zinc/09/46/95/173094695.db2.gz WDERKAZHQDCRKU-LLVKDONJSA-N 0 0 244.360 0.584 10 0 BCAERN CN(C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000114959377 173102522 /nfs/dbraw/zinc/10/25/22/173102522.db2.gz MFPHNNPRBNYAGX-JTQLQIEISA-N 0 0 227.308 0.121 10 0 BCAERN CN(CC1CC1)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000104798453 173107773 /nfs/dbraw/zinc/10/77/73/173107773.db2.gz IZSGJNMZABPDJN-LLVKDONJSA-N 0 0 241.335 0.368 10 0 BCAERN C[N@@H+]1CC[C@@H](n2ncc(Cl)c2N)C1 ZINC000061989955 173127786 /nfs/dbraw/zinc/12/77/86/173127786.db2.gz LLVPYNFZNURLKE-ZCFIWIBFSA-N 0 0 200.673 0.995 10 0 BCAERN CN1CC[C@@](N)(c2noc(C(C)(C)C)n2)C1 ZINC000061992020 173134812 /nfs/dbraw/zinc/13/48/12/173134812.db2.gz VQQCPZHPOBUZNI-NSHDSACASA-N 0 0 224.308 0.857 10 0 BCAERN C[N@@H+]1CC[C@H](C(=O)Nc2ncccc2C(=O)[O-])C1 ZINC000104340444 173144181 /nfs/dbraw/zinc/14/41/81/173144181.db2.gz PGLAOUVHOMZMCB-QMMMGPOBSA-N 0 0 249.270 0.670 10 0 BCAERN CN(CCC(=O)[O-])C(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000044364408 173145575 /nfs/dbraw/zinc/14/55/75/173145575.db2.gz ZOSRLUVYVJHSJF-SECBINFHSA-N 0 0 243.307 0.054 10 0 BCAERN CN1CC[C@](C)(C(=O)C(F)(F)F)C1=O ZINC000039055496 173163048 /nfs/dbraw/zinc/16/30/48/173163048.db2.gz KBOZEFDBIAIHIK-SSDOTTSWSA-N 0 0 209.167 0.986 10 0 BCAERN CN1CN(C(=O)[C@]2(C)CCCNC2=O)CC1=O ZINC000330301953 173179069 /nfs/dbraw/zinc/17/90/69/173179069.db2.gz JEYMNYHPWOCDMR-LLVKDONJSA-N 0 0 239.275 0.001 10 0 BCAERN CN1C[C@H](C(=O)OC(C)(C)C)NC1=O ZINC000035569298 173191564 /nfs/dbraw/zinc/19/15/64/173191564.db2.gz JHSLVEQWBDYFQN-ZCFIWIBFSA-N 0 0 200.238 0.352 10 0 BCAERN CN1Cc2cc(N)ccc2CS1(=O)=O ZINC000083256897 173199232 /nfs/dbraw/zinc/19/92/32/173199232.db2.gz TUNALLNELBJOIQ-UHFFFAOYSA-N 0 0 212.274 0.544 10 0 BCAERN CNC(=O)C1CC[NH+]([C@H](C)CCC(=O)[O-])CC1 ZINC000050956958 173223760 /nfs/dbraw/zinc/22/37/60/173223760.db2.gz GSOMJMOISSWVTQ-SECBINFHSA-N 0 0 242.319 0.698 10 0 BCAERN CNC(=O)C1CC[NH+](C[C@H](C)C(=O)[O-])CC1 ZINC000042489093 173224545 /nfs/dbraw/zinc/22/45/45/173224545.db2.gz ITVGWGOZSSKLSX-QMMMGPOBSA-N 0 0 228.292 0.165 10 0 BCAERN CNC(=O)CCN1c2ccccc2C(=O)C1=O ZINC000051760335 173250926 /nfs/dbraw/zinc/25/09/26/173250926.db2.gz HSMHLIBWZQIQQO-UHFFFAOYSA-N 0 0 232.239 0.352 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc(C)c(N)c1 ZINC000037269946 173265667 /nfs/dbraw/zinc/26/56/67/173265667.db2.gz AHYANSRYFKRVEV-UHFFFAOYSA-N 0 0 235.287 0.395 10 0 BCAERN CNC(=O)CN(C)c1cc(N)ccc1C ZINC000053734912 173272303 /nfs/dbraw/zinc/27/23/03/173272303.db2.gz NESJCKMPFSCVJY-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CNC(=O)c1cccc(N)c1C ZINC000037224568 173276382 /nfs/dbraw/zinc/27/63/82/173276382.db2.gz VIXUOPSWOWWWIH-UHFFFAOYSA-N 0 0 221.260 0.053 10 0 BCAERN CNC(=O)CN[C@H](CO)c1ccc(Cl)cc1 ZINC000292672006 173278658 /nfs/dbraw/zinc/27/86/58/173278658.db2.gz BPGAAWJWAMLDOK-SNVBAGLBSA-N 0 0 242.706 0.709 10 0 BCAERN CNC(=O)CNc1ncnc2ccsc21 ZINC000037208015 173278819 /nfs/dbraw/zinc/27/88/19/173278819.db2.gz BNFRHUIFENVJCM-UHFFFAOYSA-N 0 0 222.273 0.849 10 0 BCAERN CNC(=O)COC(=O)c1ccc(N)cc1 ZINC000005709135 173278931 /nfs/dbraw/zinc/27/89/31/173278931.db2.gz UHBOVDKPSSYRAZ-UHFFFAOYSA-N 0 0 208.217 0.172 10 0 BCAERN CNC(=O)COc1ccccc1[C@@H](C)O ZINC000035627117 173279515 /nfs/dbraw/zinc/27/95/15/173279515.db2.gz HLQWCLUXVBLQEA-MRVPVSSYSA-N 0 0 209.245 0.865 10 0 BCAERN CNC(=O)[C@@H](C)Cn1nnc2ccccc21 ZINC000005368263 173294276 /nfs/dbraw/zinc/29/42/76/173294276.db2.gz AGCBDMCUNVIKOB-QMMMGPOBSA-N 0 0 218.260 0.813 10 0 BCAERN CNC(=O)[C@@H](C)NCc1ccc(C(=O)OC)o1 ZINC000042562103 173295049 /nfs/dbraw/zinc/29/50/49/173295049.db2.gz UKDUBMBLNCFQPY-SSDOTTSWSA-N 0 0 240.259 0.290 10 0 BCAERN CNC(=O)[C@@H](C)NCc1nc(C)c(C)o1 ZINC000042562462 173295255 /nfs/dbraw/zinc/29/52/55/173295255.db2.gz FXVKKFIZVDHBIS-SSDOTTSWSA-N 0 0 211.265 0.516 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccnc(Cl)n1 ZINC000051849807 173295482 /nfs/dbraw/zinc/29/54/82/173295482.db2.gz IIQJNWAPCXTSLL-RXMQYKEDSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(C(N)=O)cc1 ZINC000020307961 173295493 /nfs/dbraw/zinc/29/54/93/173295493.db2.gz GEHQKZQVUBNHIX-SSDOTTSWSA-N 0 0 221.260 0.332 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc2c(c1)OCO2 ZINC000020307350 173295846 /nfs/dbraw/zinc/29/58/46/173295846.db2.gz GTRYIMGIWWWGOE-SSDOTTSWSA-N 0 0 222.244 0.962 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)c1cccc(N)c1 ZINC000041041908 173295938 /nfs/dbraw/zinc/29/59/38/173295938.db2.gz YWHWKQRBLWXILR-SSDOTTSWSA-N 0 0 222.244 0.560 10 0 BCAERN CNC(=O)[C@@H](C)n1cc(Br)c(N)n1 ZINC000040516210 173296067 /nfs/dbraw/zinc/29/60/67/173296067.db2.gz CIAIJWHWDBZKOT-SCSAIBSYSA-N 0 0 247.096 0.535 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(N)c(F)c1 ZINC000043472490 173296077 /nfs/dbraw/zinc/29/60/77/173296077.db2.gz JCUKQCLRIRDZNO-ZCFIWIBFSA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@@H](NC(C)=O)c1ccccc1 ZINC000027703957 173296946 /nfs/dbraw/zinc/29/69/46/173296946.db2.gz LNSUFGIEUOBIDE-JTQLQIEISA-N 0 0 206.245 0.610 10 0 BCAERN CNC(=O)C1=CNC=C(NC)[C@@H]1OC1CC1 ZINC000095729648 173297275 /nfs/dbraw/zinc/29/72/75/173297275.db2.gz CNYVENKJHZFMKB-PSASIEDQSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccncc1 ZINC000124730305 173298123 /nfs/dbraw/zinc/29/81/23/173298123.db2.gz ZVTRCESGRTXRID-JTQLQIEISA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)c1ccc(O)cc1 ZINC000042396921 173298439 /nfs/dbraw/zinc/29/84/39/173298439.db2.gz PDLGIXVHFJZGGN-NSHDSACASA-N 0 0 248.282 0.743 10 0 BCAERN CNC(=O)[C@H](C)NCc1ccoc1C(=O)OC ZINC000042562013 173303262 /nfs/dbraw/zinc/30/32/62/173303262.db2.gz FKMHHXJRSOPQGD-ZETCQYMHSA-N 0 0 240.259 0.290 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc2c(cc1N)CC(=O)N2 ZINC000042561290 173303911 /nfs/dbraw/zinc/30/39/11/173303911.db2.gz DNPXNIHMZHQEBV-LURJTMIESA-N 0 0 248.286 0.310 10 0 BCAERN CNC(=O)[C@H](C)n1cnc2cc(N)ccc21 ZINC000052854936 173304263 /nfs/dbraw/zinc/30/42/63/173304263.db2.gz XJABMPQRSFHQLJ-ZETCQYMHSA-N 0 0 218.260 0.926 10 0 BCAERN CNC(=O)[C@H](Nc1cnccn1)C(C)C ZINC000301773714 173305635 /nfs/dbraw/zinc/30/56/35/173305635.db2.gz KFLYGSQQVJGEEI-SECBINFHSA-N 0 0 208.265 0.659 10 0 BCAERN CNC(=O)c1c2cc(OC)ccc2nn1C ZINC000090505273 173309179 /nfs/dbraw/zinc/30/91/79/173309179.db2.gz WCBGLFIBVCYLSC-UHFFFAOYSA-N 0 0 219.244 0.942 10 0 BCAERN CNC(=O)c1cc(C=O)c(OC2CC2)cn1 ZINC000095724236 173309442 /nfs/dbraw/zinc/30/94/42/173309442.db2.gz IRJVEOZPVYEFCO-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cc(O)ccc1C(=O)N(C)C ZINC000095712195 173309931 /nfs/dbraw/zinc/30/99/31/173309931.db2.gz LBTHMIYICSAUIV-UHFFFAOYSA-N 0 0 222.244 0.454 10 0 BCAERN CNC(=O)c1ccnc(C=O)c1OC1CC1 ZINC000095719956 173312992 /nfs/dbraw/zinc/31/29/92/173312992.db2.gz LQNDUTHXEDLRLD-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cncc(OC2CC2)c1OC ZINC000095723491 173313892 /nfs/dbraw/zinc/31/38/92/173313892.db2.gz UHNTWHGYLMDBNZ-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1nccc(OC2CC2)c1OC ZINC000095727614 173314674 /nfs/dbraw/zinc/31/46/74/173314674.db2.gz ZIGISGTUIUIMTB-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=S)C[C@H](C)n1ncccc1=O ZINC000028109845 173316149 /nfs/dbraw/zinc/31/61/49/173316149.db2.gz FFEJXJLRXWNVPY-ZETCQYMHSA-N 0 0 211.290 0.741 10 0 BCAERN CNC(=S)[P@@](=O)([O-])[C@@H]([NH3+])C(C)C ZINC000049069154 173316799 /nfs/dbraw/zinc/31/67/99/173316799.db2.gz MWMHHOXWQBAQNI-RXMQYKEDSA-N 0 0 210.239 0.702 10 0 BCAERN CNC(=S)c1[nH]c(NC)nc1OC ZINC000059075683 173317084 /nfs/dbraw/zinc/31/70/84/173317084.db2.gz CSORZJGGDVCPSD-UHFFFAOYSA-N 0 0 200.267 0.355 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000061317994 173317894 /nfs/dbraw/zinc/31/78/94/173317894.db2.gz JJPALMMIXRLQDJ-QMMMGPOBSA-N 0 0 228.292 0.450 10 0 BCAERN C[NH2+]CC(=O)Nc1cccc(C(=O)[O-])c1C ZINC000037002029 173333494 /nfs/dbraw/zinc/33/34/94/173333494.db2.gz SEUURDQPXFIICN-UHFFFAOYSA-N 0 0 222.244 0.851 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(F)cc1C(=O)[O-] ZINC000040479935 173334025 /nfs/dbraw/zinc/33/40/25/173334025.db2.gz HZXAWQOIRDVFFL-UHFFFAOYSA-N 0 0 226.207 0.682 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000040472893 173334419 /nfs/dbraw/zinc/33/44/19/173334419.db2.gz DASNANUGVOBFJR-UHFFFAOYSA-N 0 0 208.217 0.543 10 0 BCAERN CNCC(=O)OCCc1ccc2c(c1)OCO2 ZINC000077373715 173335633 /nfs/dbraw/zinc/33/56/33/173335633.db2.gz UJSBSCFOIYCNJM-UHFFFAOYSA-N 0 0 237.255 0.720 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000104266991 173348163 /nfs/dbraw/zinc/34/81/63/173348163.db2.gz IMXKCOMSQAWVHF-NXEZZACHSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]CCOc1ccc(N)cc1C(=O)[O-] ZINC000039084182 173357511 /nfs/dbraw/zinc/35/75/11/173357511.db2.gz HEOZIEYPTOWDLF-UHFFFAOYSA-N 0 0 210.233 0.565 10 0 BCAERN CN[C@@H](C(=O)N[C@H](C)C1CC1)c1cnn(C)c1 ZINC000262245616 173410490 /nfs/dbraw/zinc/41/04/90/173410490.db2.gz RZWBGDVJMMLKIA-LDYMZIIASA-N 0 0 236.319 0.595 10 0 BCAERN C[NH2+][C@H](C(=O)[O-])c1ccc2c(c1)OCO2 ZINC000037180839 173442102 /nfs/dbraw/zinc/44/21/02/173442102.db2.gz SFDRIHWWTDTXSL-VIFPVBQESA-N 0 0 209.201 0.760 10 0 BCAERN CNc1nc(C(N)=O)ccc1OC1CC1 ZINC000095729169 173485540 /nfs/dbraw/zinc/48/55/40/173485540.db2.gz SZUXRFHQQLXXNB-UHFFFAOYSA-N 0 0 207.233 0.763 10 0 BCAERN COC(=O)CCN(C)C(=O)c1cnsn1 ZINC000042273184 173549121 /nfs/dbraw/zinc/54/91/21/173549121.db2.gz JYKHEYRPMAQVSE-UHFFFAOYSA-N 0 0 229.261 0.173 10 0 BCAERN COC(=O)CNC(=O)c1ccc(N)c(F)c1 ZINC000054405131 173602813 /nfs/dbraw/zinc/60/28/13/173602813.db2.gz AVSCRIYUXFPQCQ-UHFFFAOYSA-N 0 0 226.207 0.311 10 0 BCAERN COC(=O)CS[C@H]1CCS(=O)(=O)C1 ZINC000040166215 173615851 /nfs/dbraw/zinc/61/58/51/173615851.db2.gz XFXMZEFICBXWAB-LURJTMIESA-N 0 0 224.303 0.080 10 0 BCAERN COC(=O)C[C@@H](NC(=O)CO)c1ccccc1 ZINC000155965245 173625656 /nfs/dbraw/zinc/62/56/56/173625656.db2.gz UQHRSJUNJPZOML-SNVBAGLBSA-N 0 0 237.255 0.399 10 0 BCAERN COC(=O)c1ccc(C2OCCO2)cn1 ZINC000095762297 173871998 /nfs/dbraw/zinc/87/19/98/173871998.db2.gz OOYBXSNZLHBRHJ-UHFFFAOYSA-N 0 0 209.201 0.914 10 0 BCAERN COC(=O)c1ccc(O[C@H](C)C(N)=O)c(N)c1 ZINC000037289931 173887682 /nfs/dbraw/zinc/88/76/82/173887682.db2.gz CKSAVOABPKEWKX-ZCFIWIBFSA-N 0 0 238.243 0.308 10 0 BCAERN COC(=O)c1ccc2c(c1)OCC(=O)C2 ZINC000095756559 173889869 /nfs/dbraw/zinc/88/98/69/173889869.db2.gz XAEOBUFKCGKRSN-UHFFFAOYSA-N 0 0 206.197 0.977 10 0 BCAERN COC(=O)c1cccc(Nc2cnnc(=O)[nH]2)c1 ZINC000011991512 173896788 /nfs/dbraw/zinc/89/67/88/173896788.db2.gz PNQKWTDHEWZCMN-UHFFFAOYSA-N 0 0 246.226 0.695 10 0 BCAERN COC(=O)c1nc(N(C)C)oc1OC ZINC000090513756 173915024 /nfs/dbraw/zinc/91/50/24/173915024.db2.gz MCAYPKRQRBSYAQ-UHFFFAOYSA-N 0 0 200.194 0.536 10 0 BCAERN COC(C)(C)C(=O)N1CCn2cnnc2C1 ZINC000225734317 173925867 /nfs/dbraw/zinc/92/58/67/173925867.db2.gz JZYDRKJASBGMNF-UHFFFAOYSA-N 0 0 224.264 0.045 10 0 BCAERN COC1=C([N+](=O)[O-])C2=NCCN2C(C)=N1 ZINC000039108976 174012928 /nfs/dbraw/zinc/01/29/28/174012928.db2.gz OILVMMOSUBCNPJ-UHFFFAOYSA-N 0 0 210.193 0.225 10 0 BCAERN COC1CCN(C(=O)c2ccc(N)nn2)CC1 ZINC000050701722 174026100 /nfs/dbraw/zinc/02/61/00/174026100.db2.gz NPOBLZUWDUIFGK-UHFFFAOYSA-N 0 0 236.275 0.310 10 0 BCAERN COCC(=O)N1CCC[C@@H]1Cn1ccnc1C ZINC000177136985 174040872 /nfs/dbraw/zinc/04/08/72/174040872.db2.gz TXPMTNXLTHMUHJ-LLVKDONJSA-N 0 0 237.303 0.829 10 0 BCAERN COCC(=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000135731385 174043788 /nfs/dbraw/zinc/04/37/88/174043788.db2.gz BKYWCTVSPFSLJC-LLVKDONJSA-N 0 0 236.271 0.708 10 0 BCAERN COCC1(CNC(=O)[C@H]2CNC(=O)C2)CCC1 ZINC000310485184 174102208 /nfs/dbraw/zinc/10/22/08/174102208.db2.gz FTRKAMPBNIJRPV-SECBINFHSA-N 0 0 240.303 0.055 10 0 BCAERN COCCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116114797 174126898 /nfs/dbraw/zinc/12/68/98/174126898.db2.gz JJSLCKNUNCBLDW-JTQLQIEISA-N 0 0 237.303 0.773 10 0 BCAERN COCCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081586315 174132919 /nfs/dbraw/zinc/13/29/19/174132919.db2.gz GZAMTXUNCCLWIB-SECBINFHSA-N 0 0 238.291 0.574 10 0 BCAERN COCCN(C)c1ncnc(Cl)c1N ZINC000040428653 174284492 /nfs/dbraw/zinc/28/44/92/174284492.db2.gz NADYMSWKSGYCAO-UHFFFAOYSA-N 0 0 216.672 0.795 10 0 BCAERN COCCN1CCN(C(=O)C(C)C)C[C@H]1C ZINC000117289330 174307693 /nfs/dbraw/zinc/30/76/93/174307693.db2.gz GUPMRARRANPCIE-LLVKDONJSA-N 0 0 228.336 0.822 10 0 BCAERN COCCNC(=O)COc1ccccc1N ZINC000022144631 174321242 /nfs/dbraw/zinc/32/12/42/174321242.db2.gz GQVXNBOYQZDYDN-UHFFFAOYSA-N 0 0 224.260 0.410 10 0 BCAERN COCCNC(=O)[C@H](C)Oc1ccc(O)cc1 ZINC000036896686 174327561 /nfs/dbraw/zinc/32/75/61/174327561.db2.gz JPSIICXMKQABSK-VIFPVBQESA-N 0 0 239.271 0.922 10 0 BCAERN COCCNCc1nnnn1-c1ccccc1C ZINC000054744633 174336830 /nfs/dbraw/zinc/33/68/30/174336830.db2.gz CQYNESGEZATORV-UHFFFAOYSA-N 0 0 247.302 0.707 10 0 BCAERN COCCNc1nc(Cl)ncc1N ZINC000004243272 174341954 /nfs/dbraw/zinc/34/19/54/174341954.db2.gz CBRPMXIVIKAOKE-UHFFFAOYSA-N 0 0 202.645 0.771 10 0 BCAERN COCCNc1ncnc(N2CCCC2)c1N ZINC000040724424 174342955 /nfs/dbraw/zinc/34/29/55/174342955.db2.gz BTSUOXMETUTKKJ-UHFFFAOYSA-N 0 0 237.307 0.717 10 0 BCAERN COCCOCOc1cccc([C@H](O)CO)c1 ZINC000065743232 174360646 /nfs/dbraw/zinc/36/06/46/174360646.db2.gz PSFYHOBMTFQKKS-GFCCVEGCSA-N 0 0 242.271 0.712 10 0 in-vitro BCAERN COCCOc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 ZINC000098124965 174368958 /nfs/dbraw/zinc/36/89/58/174368958.db2.gz ICHRLIDXCJXGNG-SNVBAGLBSA-N 0 0 225.244 0.796 10 0 BCAERN COCCOc1ncccc1C(N)=S ZINC000019441497 174370939 /nfs/dbraw/zinc/37/09/39/174370939.db2.gz GXEBVSJMFRXIHJ-UHFFFAOYSA-N 0 0 212.274 0.741 10 0 BCAERN COCCn1ccc(NC(=O)[C@H](C)COC)n1 ZINC000103391507 174431881 /nfs/dbraw/zinc/43/18/81/174431881.db2.gz KORFGVCWZRZNRP-SECBINFHSA-N 0 0 241.291 0.751 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000103428787 174435591 /nfs/dbraw/zinc/43/55/91/174435591.db2.gz PCVYMYJMRDBNKT-NXEZZACHSA-N 0 0 242.319 0.348 10 0 BCAERN COC[C@@H](C)NC(=O)c1csc(N)n1 ZINC000055177083 174455917 /nfs/dbraw/zinc/45/59/17/174455917.db2.gz YPURMAQFNUOKRF-RXMQYKEDSA-N 0 0 215.278 0.490 10 0 BCAERN COC[C@H](C)C(=O)NCc1cccc(OC)n1 ZINC000103433129 174526803 /nfs/dbraw/zinc/52/68/03/174526803.db2.gz SOWCWHFVPATMGN-VIFPVBQESA-N 0 0 238.287 0.989 10 0 BCAERN COC[C@H](C)C(=O)NN1Cc2ccccc2C1=O ZINC000183820857 174527889 /nfs/dbraw/zinc/52/78/89/174527889.db2.gz MGXKEOPGBSAACW-VIFPVBQESA-N 0 0 248.282 0.956 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345295915 174529448 /nfs/dbraw/zinc/52/94/48/174529448.db2.gz FJAZIXMEKBBHEF-MXWKQRLJSA-N 0 0 245.319 0.267 10 0 BCAERN CON(C)CC(=O)Nc1cc(N)ccc1F ZINC000036825645 174659997 /nfs/dbraw/zinc/65/99/97/174659997.db2.gz VUODPBQQZOHJKU-UHFFFAOYSA-N 0 0 227.239 0.840 10 0 BCAERN CON1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C ZINC000077302354 174662344 /nfs/dbraw/zinc/66/23/44/174662344.db2.gz PIQQONBHNFGELI-BQBZGAKWSA-N 0 0 230.264 0.672 10 0 in-vitro BCAERN CO[C@@H]1CCC[C@@H]1SC[C@H](O)CO ZINC000308129503 174749834 /nfs/dbraw/zinc/74/98/34/174749834.db2.gz HJEJVXPBBICPFR-HLTSFMKQSA-N 0 0 206.307 0.640 10 0 BCAERN CO[C@@H]1CCC[C@@H]1SC[C@@H](O)CO ZINC000308129505 174750513 /nfs/dbraw/zinc/75/05/13/174750513.db2.gz HJEJVXPBBICPFR-YIZRAAEISA-N 0 0 206.307 0.640 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)[C@@H](C)C1 ZINC000302318400 174756974 /nfs/dbraw/zinc/75/69/74/174756974.db2.gz HIVFEEGVDPWRBY-IVZWLZJFSA-N 0 0 240.303 0.148 10 0 BCAERN CO[C@@]1(C(=O)NCCC[C@H](C)CO)CCOC1 ZINC000356380011 174791370 /nfs/dbraw/zinc/79/13/70/174791370.db2.gz BLAOSHSKFLKKFC-JQWIXIFHSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@@]1(C(=O)NCCC(C)(C)O)CCOC1 ZINC000353512584 174791890 /nfs/dbraw/zinc/79/18/90/174791890.db2.gz GEKFMDAFUYDTHV-NSHDSACASA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@]1(C(=O)NCc2ccco2)CCOC1 ZINC000276512912 174912513 /nfs/dbraw/zinc/91/25/13/174912513.db2.gz YGSOQZYWVFQXLC-LLVKDONJSA-N 0 0 225.244 0.701 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CCC[C@H]2O)CCOC1 ZINC000356327310 174913119 /nfs/dbraw/zinc/91/31/19/174913119.db2.gz WETJIXJBVWMYJH-CKYFFXLPSA-N 0 0 243.303 0.069 10 0 BCAERN COc1cc(N2CCCS2(=O)=O)ccc1N ZINC000041054368 174997065 /nfs/dbraw/zinc/99/70/65/174997065.db2.gz FJBHYDHUUYYEAU-UHFFFAOYSA-N 0 0 242.300 0.817 10 0 BCAERN COc1cc(OC2CC2)c(C(N)=O)cn1 ZINC000095729256 175012250 /nfs/dbraw/zinc/01/22/50/175012250.db2.gz ALJYQWYBPRYJGN-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1ccc(-c2c(N)n[nH]c2N)nn1 ZINC000039207696 175029780 /nfs/dbraw/zinc/02/97/80/175029780.db2.gz TYYYEHXFXCOAIE-UHFFFAOYSA-N 0 0 206.209 0.040 10 0 BCAERN COc1ccc(-c2nc(O)nc(=O)s2)cc1 ZINC000003612454 175038355 /nfs/dbraw/zinc/03/83/55/175038355.db2.gz DDDYGHGPJGVXGA-UHFFFAOYSA-N 0 0 236.252 0.867 10 0 BCAERN COc1ccc(-c2nnc(N)nc2N)cc1OC ZINC000032265030 175042687 /nfs/dbraw/zinc/04/26/87/175042687.db2.gz DDUHBGYEYSXZJU-UHFFFAOYSA-N 0 0 247.258 0.720 10 0 BCAERN COc1ccc(-n2cc(C(N)=O)cn2)cc1 ZINC000072416891 175043903 /nfs/dbraw/zinc/04/39/03/175043903.db2.gz YOLNMPKVGBOWDV-UHFFFAOYSA-N 0 0 217.228 0.980 10 0 BCAERN COc1ccc(C(=O)NCCCO)cc1O ZINC000082292330 175059219 /nfs/dbraw/zinc/05/92/19/175059219.db2.gz NLYSIZULRHBILA-UHFFFAOYSA-N 0 0 225.244 0.513 10 0 BCAERN COc1ccc(C(=O)N[C@H](C)CO)cc1N ZINC000035599203 175063151 /nfs/dbraw/zinc/06/31/51/175063151.db2.gz GZLIDDOZRJRVBX-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(C(C)=O)cc1S(N)(=O)=O ZINC000034592591 175068379 /nfs/dbraw/zinc/06/83/79/175068379.db2.gz PYRWOBVBKMNBDM-UHFFFAOYSA-N 0 0 229.257 0.545 10 0 BCAERN COc1ccc(C)cc1C(=O)CNCCO ZINC000098124796 175073009 /nfs/dbraw/zinc/07/30/09/175073009.db2.gz KASVFJQSVQOTHM-UHFFFAOYSA-N 0 0 223.272 0.768 10 0 BCAERN COc1ccc(C)cc1S(=O)(=O)NO ZINC000041229627 175079587 /nfs/dbraw/zinc/07/95/87/175079587.db2.gz CXFQMIDTSJILMD-UHFFFAOYSA-N 0 0 217.246 0.671 10 0 BCAERN COc1ccc(CC[NH2+]CC(=O)[O-])cc1 ZINC000020376453 175091580 /nfs/dbraw/zinc/09/15/80/175091580.db2.gz GYOOOIWLBRGIME-UHFFFAOYSA-N 0 0 209.245 0.912 10 0 BCAERN COc1ccc(CN2CC(O)(C3CC3)C2)nn1 ZINC000302491940 175098035 /nfs/dbraw/zinc/09/80/35/175098035.db2.gz UXQSHMQWFHUIJT-UHFFFAOYSA-N 0 0 235.287 0.442 10 0 BCAERN COc1ccc(CN2CCNC2=O)cc1N ZINC000037905320 175100549 /nfs/dbraw/zinc/10/05/49/175100549.db2.gz NBWDQHVIZMZFSU-UHFFFAOYSA-N 0 0 221.260 0.803 10 0 BCAERN COc1ccc(N)c(C(=O)NC[C@H](C)O)c1 ZINC000037846938 175137417 /nfs/dbraw/zinc/13/74/17/175137417.db2.gz LGBSLVAUIYRRDZ-ZETCQYMHSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(N2C(=O)C=CC2=O)cc1N ZINC000041054360 175138324 /nfs/dbraw/zinc/13/83/24/175138324.db2.gz OVLTVWVSIBHVML-UHFFFAOYSA-N 0 0 218.212 0.707 10 0 BCAERN COc1ccc(N)cc1S(=O)(=O)CCO ZINC000005141290 175138807 /nfs/dbraw/zinc/13/88/07/175138807.db2.gz PPZPNXZSZRZLJY-UHFFFAOYSA-N 0 0 231.273 0.043 10 0 BCAERN COc1ccc(N2C=C(C(N)=O)OC2)cc1 ZINC000095935264 175139143 /nfs/dbraw/zinc/13/91/43/175139143.db2.gz OFVZGFFHQHVGIZ-UHFFFAOYSA-N 0 0 220.228 0.816 10 0 BCAERN COc1ccc(N2C(=O)[C@@H]3C[C@@H]3C2=O)c(N)c1 ZINC000037516567 175139841 /nfs/dbraw/zinc/13/98/41/175139841.db2.gz FFAJDMQYUPIDDN-OCAPTIKFSA-N 0 0 232.239 0.787 10 0 BCAERN COc1ccc(NC(=O)C[NH2+]CC(=O)[O-])cc1 ZINC000035385618 175142179 /nfs/dbraw/zinc/14/21/79/175142179.db2.gz BFVMIYRXCJCHQQ-UHFFFAOYSA-N 0 0 238.243 0.308 10 0 BCAERN COc1ccc(NCC(=O)NC2CC2)cn1 ZINC000020035050 175150025 /nfs/dbraw/zinc/15/00/25/175150025.db2.gz FWDFCXDTFVCKLN-UHFFFAOYSA-N 0 0 221.260 0.781 10 0 BCAERN COc1ccc(OC)c(-c2cc(=O)[nH]c(=O)[nH]2)c1 ZINC000071562725 175162872 /nfs/dbraw/zinc/16/28/72/175162872.db2.gz MJRWVYZAXPRRNZ-UHFFFAOYSA-N 0 0 248.238 0.747 10 0 BCAERN COc1ccc(OC)c(COC(=O)CN)c1 ZINC000049819930 175166585 /nfs/dbraw/zinc/16/65/85/175166585.db2.gz QXIJCARDTWOMFC-UHFFFAOYSA-N 0 0 225.244 0.706 10 0 BCAERN COc1ccc2c(c1)C(=O)C[C@@H](C(N)=O)C2 ZINC000005766070 175206857 /nfs/dbraw/zinc/20/68/57/175206857.db2.gz IMLYAQLEWHBNQA-QMMMGPOBSA-N 0 0 219.240 0.926 10 0 BCAERN COc1ccc2c(c1)C[C@]([NH3+])(C(=O)[O-])CC2 ZINC000095761705 175211495 /nfs/dbraw/zinc/21/14/95/175211495.db2.gz YALMZDXHYAGSQW-LBPRGKRZSA-N 0 0 221.256 0.966 10 0 BCAERN COc1ccc2nc(=O)[nH]cc2c1OC ZINC000029212635 175226316 /nfs/dbraw/zinc/22/63/16/175226316.db2.gz IDKXKBBJERCUMF-UHFFFAOYSA-N 0 0 206.201 0.940 10 0 BCAERN COc1cccc(CCN2CCNCC2=O)c1 ZINC000071544002 175252025 /nfs/dbraw/zinc/25/20/25/175252025.db2.gz ABZSAOOVDRVPAB-UHFFFAOYSA-N 0 0 234.299 0.670 10 0 BCAERN COc1cccc(CO)c1OC[C@H](C)C(N)=O ZINC000035413045 175269978 /nfs/dbraw/zinc/26/99/78/175269978.db2.gz NYSVLQITFWIDKP-QMMMGPOBSA-N 0 0 239.271 0.688 10 0 BCAERN COc1cccc(CO)c1OCC(=O)N(C)C ZINC000035413201 175269988 /nfs/dbraw/zinc/26/99/88/175269988.db2.gz AZSBNMGZQDLDLR-UHFFFAOYSA-N 0 0 239.271 0.655 10 0 BCAERN COc1cccc(N(C)C(=O)c2n[nH]c(N)n2)c1 ZINC000055169652 175275615 /nfs/dbraw/zinc/27/56/15/175275615.db2.gz IOTOWXWMDYTAAI-UHFFFAOYSA-N 0 0 247.258 0.672 10 0 BCAERN COc1cccc(NC(=O)CN2CC(O)C2)c1 ZINC000071214463 175276522 /nfs/dbraw/zinc/27/65/22/175276522.db2.gz ZMXGDRKJZYTMEV-UHFFFAOYSA-N 0 0 236.271 0.310 10 0 BCAERN COc1cccc(NC(=O)Cn2cnc(N)n2)c1 ZINC000037730075 175276754 /nfs/dbraw/zinc/27/67/54/175276754.db2.gz VHCPWZPKEUACII-UHFFFAOYSA-N 0 0 247.258 0.508 10 0 BCAERN COc1cccc([C@H]([NH3+])c2nnn[n-]2)c1 ZINC000019729452 175294840 /nfs/dbraw/zinc/29/48/40/175294840.db2.gz ABQSNHGJFCSNQR-QMMMGPOBSA-N 0 0 205.221 0.256 10 0 BCAERN COc1cccc2c1CC[C@@]([NH3+])(C(=O)[O-])C2 ZINC000095761714 175302432 /nfs/dbraw/zinc/30/24/32/175302432.db2.gz BBLVLRHQGNQNEH-LBPRGKRZSA-N 0 0 221.256 0.966 10 0 BCAERN COc1cccc2c1S(=O)(=O)[C@@H](C)[C@H]2N ZINC000043636735 175304618 /nfs/dbraw/zinc/30/46/18/175304618.db2.gz JPVRVALSVXPMTI-IMTBSYHQSA-N 0 0 227.285 0.871 10 0 BCAERN COc1cccc2c1S(=O)(=O)[C@H](C)[C@@H]2N ZINC000043636729 175305158 /nfs/dbraw/zinc/30/51/58/175305158.db2.gz JPVRVALSVXPMTI-MUWHJKNJSA-N 0 0 227.285 0.871 10 0 BCAERN COc1cccc2c1S(=O)(=O)[C@H](C)[C@H]2N ZINC000043636733 175305412 /nfs/dbraw/zinc/30/54/12/175305412.db2.gz JPVRVALSVXPMTI-HZGVNTEJSA-N 0 0 227.285 0.871 10 0 BCAERN COc1ccccc1C(=O)N(CCO)CCO ZINC000040418065 175316368 /nfs/dbraw/zinc/31/63/68/175316368.db2.gz ALGSMGRKJXXAKS-UHFFFAOYSA-N 0 0 239.271 0.122 10 0 BCAERN COc1ccccc1OCCc1nn[nH]n1 ZINC000033865669 175341783 /nfs/dbraw/zinc/34/17/83/175341783.db2.gz ZBLJIEVTATVZIP-UHFFFAOYSA-N 0 0 220.232 0.830 10 0 BCAERN COc1ccccc1[C@@H]1NC(=O)[C@@H]2COCCN12 ZINC000093885000 175350389 /nfs/dbraw/zinc/35/03/89/175350389.db2.gz TXGDWOBTOIBBNG-CMPLNLGQSA-N 0 0 248.282 0.524 10 0 BCAERN COc1cncc(S(N)(=O)=O)c1OC1CC1 ZINC000095731174 175386706 /nfs/dbraw/zinc/38/67/06/175386706.db2.gz CKBPQCVSSPSISB-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1nc(N(C)C[C@@H](C)O)ccc1N ZINC000051819700 175392494 /nfs/dbraw/zinc/39/24/94/175392494.db2.gz FQHUCECFZYDJHG-SSDOTTSWSA-N 0 0 211.265 0.489 10 0 BCAERN COc1nc(N)nc2c1ncn2/C=C1/C[C@@H]1CO ZINC000013914614 175392772 /nfs/dbraw/zinc/39/27/72/175392772.db2.gz MGYFWNHVAGZCRJ-FXHNIGACSA-N 0 0 247.258 0.270 10 0 BCAERN COc1nc(Cl)nc(NC(C)(C)C(N)=O)n1 ZINC000061514304 175393045 /nfs/dbraw/zinc/39/30/45/175393045.db2.gz FXQUWBVIXTYHOL-UHFFFAOYSA-N 0 0 245.670 0.209 10 0 BCAERN COc1nc(N[C@@H](C)C(=O)N(C)C)ccc1N ZINC000042561801 175395351 /nfs/dbraw/zinc/39/53/51/175395351.db2.gz XODXRBKFSADSOQ-ZETCQYMHSA-N 0 0 238.291 0.561 10 0 BCAERN COc1nc(NC[C@@H](O)C2CC2)nc(OC)n1 ZINC000071306231 175395385 /nfs/dbraw/zinc/39/53/85/175395385.db2.gz AZSXZFQHBVJOIT-SSDOTTSWSA-N 0 0 240.263 0.072 10 0 BCAERN COc1nc(NCC(=O)NC(C)C)ccc1N ZINC000036781694 175395546 /nfs/dbraw/zinc/39/55/46/175395546.db2.gz NPGOZJYLUOTZAP-UHFFFAOYSA-N 0 0 238.291 0.609 10 0 BCAERN COc1nc(Sc2nnnn2C)ccc1N ZINC000037077772 175396427 /nfs/dbraw/zinc/39/64/27/175396427.db2.gz RCJBHGISOOJKRJ-UHFFFAOYSA-N 0 0 238.276 0.347 10 0 BCAERN COc1nc(SCCO)ccc1N ZINC000036335933 175396443 /nfs/dbraw/zinc/39/64/43/175396443.db2.gz XTPRYTPIZAUWPZ-UHFFFAOYSA-N 0 0 200.263 0.757 10 0 BCAERN COc1nc(OC)nc(-n2ccnc2)n1 ZINC000104290748 175396547 /nfs/dbraw/zinc/39/65/47/175396547.db2.gz KGBUKWCSRUJTQS-UHFFFAOYSA-N 0 0 207.193 0.075 10 0 BCAERN CS(=O)(=O)CC(=O)Nc1ccccc1N ZINC000038063867 175419011 /nfs/dbraw/zinc/41/90/11/175419011.db2.gz FRGOVMXGGSPASE-UHFFFAOYSA-N 0 0 228.273 0.252 10 0 BCAERN CS(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000005919057 175438509 /nfs/dbraw/zinc/43/85/09/175438509.db2.gz BHLXKTGAJKSLIX-UHFFFAOYSA-N 0 0 213.214 0.525 10 0 BCAERN CSCCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337794953 175471854 /nfs/dbraw/zinc/47/18/54/175471854.db2.gz VOYXGQZQZSHLBO-RKDXNWHRSA-N 0 0 244.360 0.913 10 0 BCAERN CSc1nc(NC(=O)CC(C)=O)nn1C ZINC000001393459 175588675 /nfs/dbraw/zinc/58/86/75/175588675.db2.gz NZPLYRDLLPBYMN-UHFFFAOYSA-N 0 0 228.277 0.455 10 0 BCAERN C[C@@H](C(=O)N1CCCC1)n1ccc(N)n1 ZINC000037418795 175604460 /nfs/dbraw/zinc/60/44/60/175604460.db2.gz HYNUJOXPCZJONK-QMMMGPOBSA-N 0 0 208.265 0.649 10 0 BCAERN C[C@@H](C(=O)Nc1cccc(N)c1)N1CCOCC1 ZINC000022156058 175621183 /nfs/dbraw/zinc/62/11/83/175621183.db2.gz IAHYKDKQNYVRDF-JTQLQIEISA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H](C(N)=O)[C@@H]1Nc2ccccc2NC1=O ZINC000083413766 175632133 /nfs/dbraw/zinc/63/21/33/175632133.db2.gz IPHPOAKLPSKJAQ-MUWHJKNJSA-N 0 0 219.244 0.541 10 0 BCAERN C[C@@H]([NH3+])CC(=O)NC1CCC(C(=O)[O-])CC1 ZINC000040483325 175802441 /nfs/dbraw/zinc/80/24/41/175802441.db2.gz NCYFWDWDUPCIQP-AFPNSQJFSA-N 0 0 228.292 0.483 10 0 BCAERN C[C@@H](NC(=O)C1CCC([NH3+])CC1)C(=O)[O-] ZINC000040471834 175827609 /nfs/dbraw/zinc/82/76/09/175827609.db2.gz NKFHKIZYVZBOII-JECWYVHBSA-N 0 0 214.265 0.093 10 0 BCAERN C[C@@H](NC(=O)Nc1nccn(C)c1=O)C1CC1 ZINC000182718370 175841538 /nfs/dbraw/zinc/84/15/38/175841538.db2.gz CKQMRZBWBCGWJP-SSDOTTSWSA-N 0 0 236.275 0.700 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@H]1CC12CCCCC2 ZINC000180795352 175856144 /nfs/dbraw/zinc/85/61/44/175856144.db2.gz UKLPDUZMFDOTSE-BDAKNGLRSA-N 0 0 239.319 0.882 10 0 BCAERN C[C@@H]([NH2+]CCC(=O)[O-])C(=O)NCc1ccco1 ZINC000035386936 175870737 /nfs/dbraw/zinc/87/07/37/175870737.db2.gz CKOROPZIWDNKQK-MRVPVSSYSA-N 0 0 240.259 0.349 10 0 BCAERN C[C@@H](O)CN(C)c1ccc(C(N)=O)cc1N ZINC000051819772 175968693 /nfs/dbraw/zinc/96/86/93/175968693.db2.gz OMWOXVGZJMVRDO-SSDOTTSWSA-N 0 0 223.276 0.185 10 0 BCAERN C[C@@H](O)CNc1cc2c(cc1N)CCC(=O)N2 ZINC000035600183 175983803 /nfs/dbraw/zinc/98/38/03/175983803.db2.gz LKAGJPYNCGGLBH-SSDOTTSWSA-N 0 0 235.287 0.946 10 0 BCAERN C[C@@H](O)[C@@H](N)C(=O)OC1CCCCCC1 ZINC000040954481 175993573 /nfs/dbraw/zinc/99/35/73/175993573.db2.gz YOAQPQXMCFZVDI-PSASIEDQSA-N 0 0 215.293 0.961 10 0 BCAERN C[C@@H](O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C ZINC000021986278 175993726 /nfs/dbraw/zinc/99/37/26/175993726.db2.gz NGEJWHAAIPGRAH-RNFRBKRXSA-N 0 0 232.280 0.136 10 0 BCAERN C[C@@H](O)c1ccccc1NC(=O)Cn1cnnn1 ZINC000049549572 176000370 /nfs/dbraw/zinc/00/03/70/176000370.db2.gz IGXMOLPXOKQNIN-MRVPVSSYSA-N 0 0 247.258 0.365 10 0 BCAERN C[C@@H](Oc1cccnc1N)C(=O)NC1CC1 ZINC000026514782 176006138 /nfs/dbraw/zinc/00/61/38/176006138.db2.gz MUVCQMFTHVAIFW-SSDOTTSWSA-N 0 0 221.260 0.710 10 0 BCAERN C[C@@H]1C(=O)NCCN1CC(=O)c1ccn(C)c1 ZINC000104125369 176046870 /nfs/dbraw/zinc/04/68/70/176046870.db2.gz URRLPKAUHAWNAI-SECBINFHSA-N 0 0 235.287 0.028 10 0 BCAERN C[C@@H]1CCCC[C@@H]1CNC(=O)[C@H](N)CC(N)=O ZINC000042868236 176076949 /nfs/dbraw/zinc/07/69/49/176076949.db2.gz ARFPBEBTZKWXBL-OPRDCNLKSA-N 0 0 241.335 0.132 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2nonc2N)C1 ZINC000021455793 176096983 /nfs/dbraw/zinc/09/69/83/176096983.db2.gz CYIGYVZLJDTLBB-ZCFIWIBFSA-N 0 0 210.237 0.524 10 0 BCAERN C[C@@H]1CCCN1c1ncc(N)cc1C(N)=O ZINC000042139404 176111474 /nfs/dbraw/zinc/11/14/74/176111474.db2.gz NIWHSHHYSORGHE-SSDOTTSWSA-N 0 0 220.276 0.751 10 0 BCAERN C[C@@H]1CCC[C@@H](N(C)C(=O)[C@H](N)CC(N)=O)C1 ZINC000042494826 176119698 /nfs/dbraw/zinc/11/96/98/176119698.db2.gz OUTDUSFSYZHAAL-OPRDCNLKSA-N 0 0 241.335 0.226 10 0 BCAERN C[C@@H]1CCC[C@@](NC(=O)CC[NH3+])(C(=O)[O-])C1 ZINC000041036608 176133900 /nfs/dbraw/zinc/13/39/00/176133900.db2.gz CGZPPNSCCYBRGV-KCJUWKMLSA-N 0 0 228.292 0.485 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2cn(C)nc2N)C1 ZINC000040717389 176179507 /nfs/dbraw/zinc/17/95/07/176179507.db2.gz SFTGPGBEOZYJIP-SSDOTTSWSA-N 0 0 244.320 0.033 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2c[nH]nc2N)C1 ZINC000040717381 176179518 /nfs/dbraw/zinc/17/95/18/176179518.db2.gz NXIFLEIWXSUWQK-ZCFIWIBFSA-N 0 0 230.293 0.022 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H](O)CC2)O1 ZINC000354987732 176194346 /nfs/dbraw/zinc/19/43/46/176194346.db2.gz RNGJVGSZWGYUBV-MXWKQRLJSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](O)CC2)O1 ZINC000354987733 176219974 /nfs/dbraw/zinc/21/99/74/176219974.db2.gz RNGJVGSZWGYUBV-OUAUKWLOSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1CC[C@H](n2cc(F)c(=O)[nH]c2=O)O1 ZINC000027991629 176235440 /nfs/dbraw/zinc/23/54/40/176235440.db2.gz LYCLOVMVTOIOHX-IYSWYEEDSA-N 0 0 214.196 0.373 10 0 BCAERN C[C@@H]1CN(C(=O)C2CC=CC2)C[C@@H](C(N)=O)O1 ZINC000157415088 176243458 /nfs/dbraw/zinc/24/34/58/176243458.db2.gz ZYMPUMUBAFWZOB-SCZZXKLOSA-N 0 0 238.287 0.054 10 0 BCAERN C[C@@H]1CN(C(=O)C2CC[NH2+]CC2)C[C@H]1C(=O)[O-] ZINC000104218954 176243929 /nfs/dbraw/zinc/24/39/29/176243929.db2.gz CIQRJLXYHGFSBU-PSASIEDQSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)cn2C)CCO1 ZINC000036860989 176259446 /nfs/dbraw/zinc/25/94/46/176259446.db2.gz DFZXKHPGGHTFLF-MRVPVSSYSA-N 0 0 223.276 0.468 10 0 BCAERN C[C@@H]1CN(C(=O)c2c[nH]nc2N)[C@H](C)CO1 ZINC000035789511 176260063 /nfs/dbraw/zinc/26/00/63/176260063.db2.gz UBOFZGNQJRVKAQ-RNFRBKRXSA-N 0 0 224.264 0.241 10 0 BCAERN C[C@@H]1CN(C(=O)c2c[nH]c(=S)[nH]2)C[C@@H](C)O1 ZINC000186737516 176264659 /nfs/dbraw/zinc/26/46/59/176264659.db2.gz HSOISBFRNXTZJV-RNFRBKRXSA-N 0 0 241.316 0.948 10 0 BCAERN CCc1nnc(CN[C@H](C)COC)n1C ZINC000309064988 487633634 /nfs/dbraw/zinc/63/36/34/487633634.db2.gz YUJNWQRILHIAGH-MRVPVSSYSA-N 0 0 212.297 0.502 10 0 BCAERN C[C@@H]1CN(CCN2CCNC2=O)C[C@@H](C)O1 ZINC000098025448 176291105 /nfs/dbraw/zinc/29/11/05/176291105.db2.gz LXYMRHYTKMAIJA-NXEZZACHSA-N 0 0 227.308 0.121 10 0 BCAERN C[C@@H]1CN([C@@H]2CCN(C)C2=O)C[C@@H](C)O1 ZINC000116268945 176315362 /nfs/dbraw/zinc/31/53/62/176315362.db2.gz SUYUBOUOIYVPRA-OPRDCNLKSA-N 0 0 212.293 0.326 10 0 BCAERN C[C@@H]1C[NH2+]C[C@@H]1C(=O)N(C)CCCC(=O)[O-] ZINC000082559664 176328599 /nfs/dbraw/zinc/32/85/99/176328599.db2.gz WPYBYPCTHCJBRQ-BDAKNGLRSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1cc(N)cn1C ZINC000036863231 176334967 /nfs/dbraw/zinc/33/49/67/176334967.db2.gz RKPHTAPXESQORK-MRVPVSSYSA-N 0 0 223.276 0.468 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)Cc1cnn(C)c1 ZINC000130816680 176345568 /nfs/dbraw/zinc/34/55/68/176345568.db2.gz LMVDYQBGUWGDMD-NXEZZACHSA-N 0 0 237.303 0.598 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035128229 176360175 /nfs/dbraw/zinc/36/01/75/176360175.db2.gz QADIPKWHIZGJCP-RKDXNWHRSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)c2nonc2N)C1 ZINC000049834530 176360899 /nfs/dbraw/zinc/36/08/99/176360899.db2.gz RIGBDFAYRWMGKO-RNFRBKRXSA-N 0 0 224.264 0.770 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000116794154 176385323 /nfs/dbraw/zinc/38/53/23/176385323.db2.gz AZQUPNYDZUBORN-MXWKQRLJSA-N 0 0 226.320 0.431 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337796972 176455276 /nfs/dbraw/zinc/45/52/76/176455276.db2.gz WRHDYKUJAIDXIG-JXUBOQSCSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccoc1 ZINC000282125358 176456420 /nfs/dbraw/zinc/45/64/20/176456420.db2.gz NXXLJFQKVCTUAR-IONNQARKSA-N 0 0 222.244 0.677 10 0 BCAERN C[C@@H]1NC(=O)N(Cc2ccccc2)[C@H]1O ZINC000027703918 176456670 /nfs/dbraw/zinc/45/66/70/176456670.db2.gz LPDVYTLVVCAJHF-WPRPVWTQSA-N 0 0 206.245 0.919 10 0 BCAERN C[C@@H]1NC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2C1=O ZINC000003776308 176457646 /nfs/dbraw/zinc/45/76/46/176457646.db2.gz ZSCHMQYGVSGBPC-JBDRJPRFSA-N 0 0 208.261 0.274 10 0 in-vitro BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCc1cnn(C)c1 ZINC000189970929 176464100 /nfs/dbraw/zinc/46/41/00/176464100.db2.gz ABFLCRUYRKYMRH-ONGXEEELSA-N 0 0 237.303 0.851 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1cncc2nncn21 ZINC000309837070 176481890 /nfs/dbraw/zinc/48/18/90/176481890.db2.gz BLJMDDSYTQNQBP-JGVFFNPUSA-N 0 0 219.248 0.714 10 0 BCAERN C[C@@](NC(=O)[C@]1(C)CC[NH2+]C1)(C(=O)[O-])C1CC1 ZINC000062898192 176513038 /nfs/dbraw/zinc/51/30/38/176513038.db2.gz MEQFLLIKJFCQMS-NEPJUHHUSA-N 0 0 240.303 0.356 10 0 BCAERN C[C@H](C(=O)NCc1cn[nH]c1)n1cccn1 ZINC000038006989 176575261 /nfs/dbraw/zinc/57/52/61/176575261.db2.gz DHLSGKWFAGVANH-MRVPVSSYSA-N 0 0 219.248 0.484 10 0 BCAERN C[C@H](CC(=O)[O-])NC(=O)C1CCC([NH3+])CC1 ZINC000040481985 176601060 /nfs/dbraw/zinc/60/10/60/176601060.db2.gz JGEHQGCDQFGMBI-AFPNSQJFSA-N 0 0 228.292 0.483 10 0 BCAERN C[C@H](CC1CC1)NS(=O)(=O)c1cnnn1C ZINC000330155215 176613413 /nfs/dbraw/zinc/61/34/13/176613413.db2.gz OVJKMPJMWDJUEG-SSDOTTSWSA-N 0 0 244.320 0.282 10 0 BCAERN C[C@H](CN(C)C(=O)N1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000042709420 176649213 /nfs/dbraw/zinc/64/92/13/176649213.db2.gz FZAXRXCJKLKSPA-BDAKNGLRSA-N 0 0 243.307 0.182 10 0 BCAERN C[C@H]([NH3+])C[C@@H](C(=O)[O-])C(=O)OC(C)(C)C ZINC000085479126 176761177 /nfs/dbraw/zinc/76/11/77/176761177.db2.gz KYUTVBROIBVGCC-BQBZGAKWSA-N 0 0 217.265 0.766 10 0 BCAERN C[C@H](NC(=O)Cn1cnc(N)n1)c1ccco1 ZINC000038038733 176796833 /nfs/dbraw/zinc/79/68/33/176796833.db2.gz RWZWWOCMSZEXES-ZETCQYMHSA-N 0 0 235.247 0.331 10 0 BCAERN C[C@H](Nc1ncccc1C(N)=O)C(=O)N(C)C ZINC000042572049 176939060 /nfs/dbraw/zinc/93/90/60/176939060.db2.gz DRTSMVOBYSGWGA-ZETCQYMHSA-N 0 0 236.275 0.069 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cnc(N)c(Cl)c1 ZINC000051843973 176970183 /nfs/dbraw/zinc/97/01/83/176970183.db2.gz ZWBOAGYDDCKTCY-LURJTMIESA-N 0 0 243.694 0.770 10 0 BCAERN C[C@H](O)CNC(=O)Cc1cccc(N)c1 ZINC000052922452 176984377 /nfs/dbraw/zinc/98/43/77/176984377.db2.gz AEEIUHGYANVHDQ-QMMMGPOBSA-N 0 0 208.261 0.308 10 0 BCAERN C[C@H](O)CNc1cc2c(cc1N)CC(=O)N2 ZINC000035600188 176992578 /nfs/dbraw/zinc/99/25/78/176992578.db2.gz ZFBBDVVRULTYLH-LURJTMIESA-N 0 0 221.260 0.556 10 0 BCAERN C[C@H](O)[C@@H](C)CC(=O)N1CCOCC1 ZINC000035070127 177003559 /nfs/dbraw/zinc/00/35/59/177003559.db2.gz FFONYSXXVYRGRA-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(-c2cccnc2)no1 ZINC000021059099 177006434 /nfs/dbraw/zinc/00/64/34/177006434.db2.gz JAEDMBPNCPZKOK-POYBYMJQSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](O)[C@@H](O)[C@H]1OC(=O)c2cc(O)ccc21 ZINC000034453521 177007660 /nfs/dbraw/zinc/00/76/60/177007660.db2.gz JELOYSWGYATABR-DWFIKQFRSA-N 0 0 224.212 0.345 10 0 BCAERN C[C@H](O)c1nc2cc(N)ccc2n1CC(N)=O ZINC000053736167 177018924 /nfs/dbraw/zinc/01/89/24/177018924.db2.gz KJWBTVFZXLAMIQ-LURJTMIESA-N 0 0 234.259 0.157 10 0 BCAERN C[C@H](c1ccco1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000084022194 177049153 /nfs/dbraw/zinc/04/91/53/177049153.db2.gz PUDZUQVRAIRGOX-RKDXNWHRSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@H]1C(=O)NCC(=O)N1Cc1ccccc1 ZINC000082958612 177058720 /nfs/dbraw/zinc/05/87/20/177058720.db2.gz DFPMKNKHZCCUDR-VIFPVBQESA-N 0 0 218.256 0.534 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)NC1CC1 ZINC000190994993 177058769 /nfs/dbraw/zinc/05/87/69/177058769.db2.gz BTKRGCQGXZVPLV-ZETCQYMHSA-N 0 0 211.265 0.069 10 0 BCAERN C[C@H]1C(=O)OC2(CC[NH+](C)CC2)[C@@H]1C(=O)[O-] ZINC000039110998 177060184 /nfs/dbraw/zinc/06/01/84/177060184.db2.gz IJRIVBGOBYWUOO-SFYZADRCSA-N 0 0 227.260 0.345 10 0 BCAERN C[C@H]1CC(=O)N(c2ccncc2N)C1=O ZINC000062726057 177062203 /nfs/dbraw/zinc/06/22/03/177062203.db2.gz AVQRUPBYDBWRRB-LURJTMIESA-N 0 0 205.217 0.563 10 0 BCAERN C[C@H]1CCC(C)(C)C12C(=O)NC(=O)NC2=O ZINC000006037443 177068651 /nfs/dbraw/zinc/06/86/51/177068651.db2.gz RJSOSRALKPYMAO-LURJTMIESA-N 0 0 224.260 0.795 10 0 BCAERN C[C@H]1CCCC[C@H]1N(C)C(=O)C(=O)NCC[NH3+] ZINC000042600864 177086037 /nfs/dbraw/zinc/08/60/37/177086037.db2.gz SCKBHMUIVYUSQK-VHSXEESVSA-N 0 0 241.335 0.098 10 0 BCAERN C[C@H]1CCCC[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000035132803 177088228 /nfs/dbraw/zinc/08/82/28/177088228.db2.gz TVCRQDZUGFVMPN-DTWKUNHWSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@H]1CCCC[C@H]1NC(=O)c1nonc1N ZINC000049834513 177089090 /nfs/dbraw/zinc/08/90/90/177089090.db2.gz CJVKWNZFYDCHQM-NKWVEPMBSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@H]1CCCN(C(=O)c2c[nH]nc2N)C1 ZINC000036939396 177094241 /nfs/dbraw/zinc/09/42/41/177094241.db2.gz JXURVJJBEXBWHL-ZETCQYMHSA-N 0 0 208.265 0.864 10 0 BCAERN C[C@H]1CCCN1c1ncc(N)cc1C(N)=O ZINC000042139407 177112929 /nfs/dbraw/zinc/11/29/29/177112929.db2.gz NIWHSHHYSORGHE-ZETCQYMHSA-N 0 0 220.276 0.751 10 0 BCAERN C[C@H]1CCC[C@@](C(=O)[O-])([NH+]2CCNCC2)C1 ZINC000037963251 177127640 /nfs/dbraw/zinc/12/76/40/177127640.db2.gz DYVZKSXDABQPBF-CMPLNLGQSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@H]1CCC[C@@]1(O)CNC(=O)N(C)C ZINC000306796652 177128403 /nfs/dbraw/zinc/12/84/03/177128403.db2.gz WVIBKPBKYUAQSA-WCBMZHEXSA-N 0 0 200.282 0.809 10 0 BCAERN C[C@H]1CCC[C@H](C)N1C(=O)C[NH2+]CC(=O)[O-] ZINC000035385528 177130992 /nfs/dbraw/zinc/13/09/92/177130992.db2.gz RPTVEXZZOXMQLF-IUCAKERBSA-N 0 0 228.292 0.450 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2ccn(C)n2)O1 ZINC000124985578 177197572 /nfs/dbraw/zinc/19/75/72/177197572.db2.gz MCGIPQVYCOMWHB-JGVFFNPUSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@H]1CN(C(=O)Cc2cc[nH]n2)C[C@H](C)O1 ZINC000120594663 177218871 /nfs/dbraw/zinc/21/88/71/177218871.db2.gz PVYFIGNIVCYRIB-IUCAKERBSA-N 0 0 223.276 0.588 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)c1c[nH]nc1N ZINC000035789515 177225742 /nfs/dbraw/zinc/22/57/42/177225742.db2.gz UBOFZGNQJRVKAQ-RQJHMYQMSA-N 0 0 224.264 0.241 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)C[C@H](C)O1 ZINC000036860942 177226132 /nfs/dbraw/zinc/22/61/32/177226132.db2.gz MJHLXHQZWKTQLN-OCAPTIKFSA-N 0 0 223.276 0.846 10 0 BCAERN C[C@H]1CN(C(=O)c2cn[nH]c2)CCS1 ZINC000122491731 177230858 /nfs/dbraw/zinc/23/08/58/177230858.db2.gz WUXBPWXBESLVCM-ZETCQYMHSA-N 0 0 211.290 0.987 10 0 BCAERN C[C@H]1CN(CCN2CCNC2=O)C[C@H](C)O1 ZINC000098025447 177250725 /nfs/dbraw/zinc/25/07/25/177250725.db2.gz LXYMRHYTKMAIJA-UWVGGRQHSA-N 0 0 227.308 0.121 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1CCn1cc(N)cn1 ZINC000050614685 177255370 /nfs/dbraw/zinc/25/53/70/177255370.db2.gz IEGDDXXKSHCYMD-ZJUUUORDSA-N 0 0 224.308 0.575 10 0 BCAERN C[C@H]1CN(Cc2nnc(C3CC3)n2C)CCO1 ZINC000195046130 177271449 /nfs/dbraw/zinc/27/14/49/177271449.db2.gz VEYGOLNQQKPQMS-VIFPVBQESA-N 0 0 236.319 0.913 10 0 BCAERN C[C@H](CC(=O)[O-])[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000049474737 177274837 /nfs/dbraw/zinc/27/48/37/177274837.db2.gz OHZMJWFMBWDHEY-HLTSFMKQSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@H]1COCCN1C(=O)Cc1csc(N)n1 ZINC000055271450 177289217 /nfs/dbraw/zinc/28/92/17/177289217.db2.gz SDTMCOHWWQWYPZ-ZETCQYMHSA-N 0 0 241.316 0.515 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@H]1CCc2n[nH]cc2C1 ZINC000270093855 177289988 /nfs/dbraw/zinc/28/99/88/177289988.db2.gz DBHUVZJVVLDDPX-UWVGGRQHSA-N 0 0 249.314 0.762 10 0 BCAERN C[C@H]1CSC(N[C@H]2CCCNC2=O)=N1 ZINC000050396877 177303339 /nfs/dbraw/zinc/30/33/39/177303339.db2.gz WHGZVMMPEYBBMC-BQBZGAKWSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)C[C@@H]2C)O1 ZINC000351817005 177337349 /nfs/dbraw/zinc/33/73/49/177337349.db2.gz VRXQQASCTSYDLJ-SGIHWFKDSA-N 0 0 213.277 0.536 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)C1=NN(C)C(=O)CC1 ZINC000171060928 177346653 /nfs/dbraw/zinc/34/66/53/177346653.db2.gz AFIGSFXNIBOZJY-XPUUQOCRSA-N 0 0 209.249 0.119 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229619970 177346957 /nfs/dbraw/zinc/34/69/57/177346957.db2.gz FVCDZZZFGQUUKL-XVKPBYJWSA-N 0 0 205.261 0.731 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000171053718 177349267 /nfs/dbraw/zinc/34/92/67/177349267.db2.gz LMMZXDOQBQWJIW-CBAPKCEASA-N 0 0 206.245 0.524 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000104896650 177349431 /nfs/dbraw/zinc/34/94/31/177349431.db2.gz LEAUQXISBCPHOI-WKEGUHRASA-N 0 0 244.250 0.708 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)Cn2cc(N)cn2)C1 ZINC000035320904 177357542 /nfs/dbraw/zinc/35/75/42/177357542.db2.gz ASGGXNIGYWGMKV-UWVGGRQHSA-N 0 0 236.319 0.970 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055164334 177357981 /nfs/dbraw/zinc/35/79/81/177357981.db2.gz MSPDJCVNQPAIGJ-BQBZGAKWSA-N 0 0 223.280 0.505 10 0 BCAERN C[C@H]1C[C@H]1CNC(=O)C1=NNC(=O)CC1 ZINC000135994357 177379713 /nfs/dbraw/zinc/37/97/13/177379713.db2.gz ZUUSZPBQBDXLQQ-BQBZGAKWSA-N 0 0 209.249 0.025 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CCNC(=O)c1ccco1 ZINC000075529657 177382728 /nfs/dbraw/zinc/38/27/28/177382728.db2.gz QGJNALDJDDZDFO-DTWKUNHWSA-N 0 0 236.271 0.924 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCc1nnc2n1CCCC2 ZINC000170840723 177383964 /nfs/dbraw/zinc/38/39/64/177383964.db2.gz QYYTWXAJMMUEPB-DTWKUNHWSA-N 0 0 249.318 0.822 10 0 BCAERN C[C@H]1C[C@H]1c1nn(C)c2nc[nH]c(=O)c12 ZINC000033358890 177386688 /nfs/dbraw/zinc/38/66/88/177386688.db2.gz DTYDDSUZBSWLPH-NTSWFWBYSA-N 0 0 204.233 0.780 10 0 BCAERN C[C@H]1NC(=O)/C(=C/c2ccccc2)NC1=O ZINC000206655648 177393020 /nfs/dbraw/zinc/39/30/20/177393020.db2.gz ORVXSPPSEJKLHR-FBHKUJJOSA-N 0 0 216.240 0.662 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1CC(F)(F)C1 ZINC000337734107 177393232 /nfs/dbraw/zinc/39/32/32/177393232.db2.gz OOOFFKNZXXDPDY-SVRRBLITSA-N 0 0 246.257 0.815 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CCC1 ZINC000337711127 177393541 /nfs/dbraw/zinc/39/35/41/177393541.db2.gz DVUUAQDVCGFEBL-VXNVDRBHSA-N 0 0 210.277 0.570 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc[nH]1 ZINC000282275139 177393895 /nfs/dbraw/zinc/39/38/95/177393895.db2.gz UYNVLUKZNKQWSI-HTQZYQBOSA-N 0 0 221.260 0.412 10 0 BCAERN C[C@H]1NCCN(Cc2ccncc2)C1=O ZINC000077298734 177396480 /nfs/dbraw/zinc/39/64/80/177396480.db2.gz NQQLCEQNBJHRGU-SECBINFHSA-N 0 0 205.261 0.402 10 0 BCAERN C[C@H]1NCCN(Cc2ccccn2)C1=O ZINC000077298727 177396676 /nfs/dbraw/zinc/39/66/76/177396676.db2.gz REGIENFTCNHSKH-SECBINFHSA-N 0 0 205.261 0.402 10 0 BCAERN Cc1n[nH]cc1C(=O)N1[C@H](C)COC[C@H]1C ZINC000077138804 177545075 /nfs/dbraw/zinc/54/50/75/177545075.db2.gz WMXMBRBCDGMIDE-HTQZYQBOSA-N 0 0 223.276 0.968 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCO[C@H]1C ZINC000134587899 177549039 /nfs/dbraw/zinc/54/90/39/177549039.db2.gz USCYTWVATSPFHV-CBAPKCEASA-N 0 0 209.249 0.625 10 0 BCAERN Cc1c(C(=O)NC[C@@H]2CCC[C@H]2O)cnn1C ZINC000089160347 177567152 /nfs/dbraw/zinc/56/71/52/177567152.db2.gz DWDJRIRFLXIVSO-GXSJLCMTSA-N 0 0 237.303 0.619 10 0 BCAERN OCc1ccc(CN2CCOC[C@@H]2CO)cc1 ZINC000168681305 487647330 /nfs/dbraw/zinc/64/73/30/487647330.db2.gz YVSXPTQBAKLHNB-ZDUSSCGKSA-N 0 0 237.299 0.372 10 0 BCAERN CC(C)OC[C@@H](O)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000079487017 487648931 /nfs/dbraw/zinc/64/89/31/487648931.db2.gz YBNZNVWVUDDBHJ-JQWIXIFHSA-N 0 0 245.319 0.711 10 0 BCAERN Cc1cc(CO)cc(N2CCO[C@H](CO)C2)n1 ZINC000228450990 487651594 /nfs/dbraw/zinc/65/15/94/487651594.db2.gz IPTPLUYTUMYFAF-NSHDSACASA-N 0 0 238.287 0.080 10 0 BCAERN Cc1ccc([C@@H]2NC(=O)N=C(N)N2)cc1 ZINC000238524228 487667124 /nfs/dbraw/zinc/66/71/24/487667124.db2.gz FMXBOFLDWVBUAG-QMMMGPOBSA-N 0 0 204.233 0.621 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H](O)C(C)(C)C ZINC000305142035 229365476 /nfs/dbraw/zinc/36/54/76/229365476.db2.gz WOGMFZPSYDYZMN-BBBLOLIVSA-N 0 0 229.320 0.935 10 0 BCAERN C[C@H]1CN(C(=O)c2cnc(N)cn2)C[C@H](C)O1 ZINC000228566439 487676175 /nfs/dbraw/zinc/67/61/75/487676175.db2.gz OKQNSHHQGGRCGP-YUMQZZPRSA-N 0 0 236.275 0.308 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1cnc(N)cn1 ZINC000228569738 487678886 /nfs/dbraw/zinc/67/88/86/487678886.db2.gz FNBPFBQAGGAEQP-MRVPVSSYSA-N 0 0 236.275 0.310 10 0 BCAERN O=C([C@H]1CCCO1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398687587 262766100 /nfs/dbraw/zinc/76/61/00/262766100.db2.gz BJKVPBXUUDUANP-NNYUYHANSA-N 0 0 239.315 0.785 10 0 BCAERN CCc1nc(C)cc(N[C@@H]2C[C@H]2CO)n1 ZINC000389892251 487710448 /nfs/dbraw/zinc/71/04/48/487710448.db2.gz ALIGLALUOGLDPL-DTWKUNHWSA-N 0 0 207.277 1.140 10 0 BCAERN CCC[C@H]([NH2+]C[C@H](COC)OC)C(=O)[O-] ZINC000233356319 487711951 /nfs/dbraw/zinc/71/19/51/487711951.db2.gz ITLISRLVAFNGMJ-BDAKNGLRSA-N 0 0 219.281 0.491 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384493377 487719932 /nfs/dbraw/zinc/71/99/32/487719932.db2.gz UVEARPCFQHGSKP-UTLUCORTSA-N 0 0 242.319 0.744 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000669596415 487720890 /nfs/dbraw/zinc/72/08/90/487720890.db2.gz LVJOFBRQMJOSGO-BDAKNGLRSA-N 0 0 223.276 0.751 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)c1ccccc1 ZINC000088371888 487724444 /nfs/dbraw/zinc/72/44/44/487724444.db2.gz RLZBXYCYDUFBMG-AAEUAGOBSA-N 0 0 248.326 0.895 10 0 BCAERN COCCOCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250174656 487728202 /nfs/dbraw/zinc/72/82/02/487728202.db2.gz PKSCCZCTALSCGF-JGPRNRPPSA-N 0 0 227.304 0.812 10 0 BCAERN CCCC[C@H](NC(=O)CC(C)(C)[NH3+])C(=O)[O-] ZINC000082772199 487730788 /nfs/dbraw/zinc/73/07/88/487730788.db2.gz SBZBAFBRPDAQKL-QMMMGPOBSA-N 0 0 230.308 0.873 10 0 BCAERN O=C(CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)NC1CC1 ZINC000251413854 487755273 /nfs/dbraw/zinc/75/52/73/487755273.db2.gz RIWHLMHZQGRPHZ-AYMMMOKOSA-N 0 0 222.288 0.427 10 0 BCAERN CCc1noc(CN2CCC[C@H](O)[C@@H]2C)n1 ZINC000384970854 487757501 /nfs/dbraw/zinc/75/75/01/487757501.db2.gz IKSQVDOAIJNWKO-IUCAKERBSA-N 0 0 225.292 0.977 10 0 BCAERN Cc1cc(CN2CCOC[C@@H]2CO)on1 ZINC000159271872 487772170 /nfs/dbraw/zinc/77/21/70/487772170.db2.gz LNQPGJCHRGOWDM-VIFPVBQESA-N 0 0 212.249 0.176 10 0 BCAERN CC[C@H](COC)NC(=O)[C@H](C)COC ZINC000151256260 487802827 /nfs/dbraw/zinc/80/28/27/487802827.db2.gz HHVYQGYTKVJFFU-RKDXNWHRSA-N 0 0 203.282 0.810 10 0 BCAERN c1cncc(-c2noc([C@@H]3COCCN3)n2)c1 ZINC000083075115 487803744 /nfs/dbraw/zinc/80/37/44/487803744.db2.gz JUPVKYVTFHGYIS-VIFPVBQESA-N 0 0 232.243 0.793 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCS[C@H]2C)CCOC1 ZINC000401792607 487832354 /nfs/dbraw/zinc/83/23/54/487832354.db2.gz IVAQVCFTUDTHPH-ATZCPNFKSA-N 0 0 245.344 0.802 10 0 BCAERN Cc1cccc2c1CCN2C(=O)[C@H]1COCCN1 ZINC000153949748 487843210 /nfs/dbraw/zinc/84/32/10/487843210.db2.gz WZDQBMZIGQTELT-GFCCVEGCSA-N 0 0 246.310 0.873 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccncn1 ZINC000681715116 487847922 /nfs/dbraw/zinc/84/79/22/487847922.db2.gz WLHPRKDIUKNOMG-RKDXNWHRSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1ccncn1 ZINC000681715115 487847975 /nfs/dbraw/zinc/84/79/75/487847975.db2.gz WLHPRKDIUKNOMG-IUCAKERBSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccncn1 ZINC000681715113 487848318 /nfs/dbraw/zinc/84/83/18/487848318.db2.gz WLHPRKDIUKNOMG-BDAKNGLRSA-N 0 0 221.260 0.510 10 0 BCAERN C[C@@H](CO)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000253128270 487855367 /nfs/dbraw/zinc/85/53/67/487855367.db2.gz TWGKYTACXGDLGZ-PSASIEDQSA-N 0 0 201.266 0.554 10 0 BCAERN COC[C@@H]1C(=O)CN1C(=O)OC(C)(C)C ZINC000334163867 487859711 /nfs/dbraw/zinc/85/97/11/487859711.db2.gz RDXSKJAKRBYELQ-SSDOTTSWSA-N 0 0 215.249 0.821 10 0 BCAERN Cc1cc(CNC(=O)[C@@H]2CC(F)(F)CN2)no1 ZINC000564907727 322956779 /nfs/dbraw/zinc/95/67/79/322956779.db2.gz JJMHSEDNVIGXAZ-QMMMGPOBSA-N 0 0 245.229 0.596 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(N)cn2)C[C@H](C)O1 ZINC000156759500 487871359 /nfs/dbraw/zinc/87/13/59/487871359.db2.gz HCZPPKRKKASFBP-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN CCC(C)(C)NC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000666773512 487878474 /nfs/dbraw/zinc/87/84/74/487878474.db2.gz JDJJDCAFNAALAY-VIFPVBQESA-N 0 0 241.335 0.953 10 0 BCAERN CC(C)(C)[S@@](=N)(=O)N1CC[C@@H]1C(N)=O ZINC000757155163 643345587 /nfs/dbraw/zinc/34/55/87/643345587.db2.gz DRNVDNYNRJVWDV-RCNPXXIZSA-N 0 0 219.310 0.306 10 0 BCAERN CC[C@H]1CN(Cc2noc(CN)n2)[C@@H](C)CO1 ZINC000403802902 487891765 /nfs/dbraw/zinc/89/17/65/487891765.db2.gz IRJWQYLIEMWCAW-IUCAKERBSA-N 0 0 240.307 0.528 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)[C@H](C)CO1 ZINC000403802911 487891921 /nfs/dbraw/zinc/89/19/21/487891921.db2.gz IRJWQYLIEMWCAW-RKDXNWHRSA-N 0 0 240.307 0.528 10 0 BCAERN Cc1nnc(N[C@H]2CCOC[C@H]2O)s1 ZINC000624686035 487898234 /nfs/dbraw/zinc/89/82/34/487898234.db2.gz LZQWVEQAMLZKSD-NKWVEPMBSA-N 0 0 215.278 0.408 10 0 BCAERN COC[C@H](C)NCc1nc([C@@H](C)OC)no1 ZINC000309418071 487923227 /nfs/dbraw/zinc/92/32/27/487923227.db2.gz CZISBMCQDGNTCV-JGVFFNPUSA-N 0 0 229.280 0.902 10 0 BCAERN C[C@H](C1CC1)N(C)C(=O)[C@@H]1COCCN1 ZINC000083872577 487955061 /nfs/dbraw/zinc/95/50/61/487955061.db2.gz NJUUOWILOKBVMO-SCZZXKLOSA-N 0 0 212.293 0.232 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2COCCN2)C[C@@H](C)S1 ZINC000083873886 487956203 /nfs/dbraw/zinc/95/62/03/487956203.db2.gz JNLSZNVVLFZFEN-BBBLOLIVSA-N 0 0 244.360 0.327 10 0 BCAERN C[C@@H](Nc1ccc2nnnn2n1)C1CC1 ZINC000030773321 323097951 /nfs/dbraw/zinc/09/79/51/323097951.db2.gz NVWSVQNTHHHFAZ-ZCFIWIBFSA-N 0 0 204.237 0.730 10 0 BCAERN O=C(NCc1cccs1)[C@H]1CNC(=O)C1 ZINC000110343749 323116733 /nfs/dbraw/zinc/11/67/33/323116733.db2.gz QMHKMPYBHVVJBX-SSDOTTSWSA-N 0 0 224.285 0.500 10 0 BCAERN O=C(Nc1ccc2c(c1)CCO2)[C@H]1CNC(=O)C1 ZINC000110350114 323116852 /nfs/dbraw/zinc/11/68/52/323116852.db2.gz ZHODPVYQKLGASG-SECBINFHSA-N 0 0 246.266 0.696 10 0 BCAERN O=C(Nc1ccc2c(c1)CCO2)[C@@H]1CNC(=O)C1 ZINC000110350120 323116892 /nfs/dbraw/zinc/11/68/92/323116892.db2.gz ZHODPVYQKLGASG-VIFPVBQESA-N 0 0 246.266 0.696 10 0 BCAERN O=C(NCCC1CCCC1)[C@H]1CNC(=O)C1 ZINC000110349911 323116964 /nfs/dbraw/zinc/11/69/64/323116964.db2.gz ARHGAIMEIIOMML-SNVBAGLBSA-N 0 0 224.304 0.819 10 0 BCAERN CC1(NC(=O)[C@H]2CNC(=O)C2)CCCCC1 ZINC000110356007 323117049 /nfs/dbraw/zinc/11/70/49/323117049.db2.gz SRSUUHOUAWRJKG-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN CN(Cc1ccncc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110358889 323117197 /nfs/dbraw/zinc/11/71/97/323117197.db2.gz MJGZHLZIZXNLGK-SNVBAGLBSA-N 0 0 233.271 0.176 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H](O)C1)[C@H]1CCCO1 ZINC000229783394 323151557 /nfs/dbraw/zinc/15/15/57/323151557.db2.gz SYXFCYJLRIYDFP-HBNTYKKESA-N 0 0 227.304 0.833 10 0 BCAERN O=C(NC[C@H]1CCC[C@H](O)C1)[C@H]1CCCO1 ZINC000229783402 323151558 /nfs/dbraw/zinc/15/15/58/323151558.db2.gz SYXFCYJLRIYDFP-GARJFASQSA-N 0 0 227.304 0.833 10 0 BCAERN CC(C)(C)OC[C@H](O)CN1CCS(=O)CC1 ZINC000111691962 323162739 /nfs/dbraw/zinc/16/27/39/323162739.db2.gz XGPFGAVJRRDXHH-SNVBAGLBSA-N 0 0 249.376 0.227 10 0 BCAERN C[C@@H](O)[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000535201962 323168375 /nfs/dbraw/zinc/16/83/75/323168375.db2.gz RHLMCBVUSQRYFN-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H](O)[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000535201960 323168403 /nfs/dbraw/zinc/16/84/03/323168403.db2.gz RHLMCBVUSQRYFN-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN CC(C)(C)[C@@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000308830271 323179540 /nfs/dbraw/zinc/17/95/40/323179540.db2.gz SZFRAERPFFLCQS-IUCAKERBSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)CCC1CC1 ZINC000399330565 323203977 /nfs/dbraw/zinc/20/39/77/323203977.db2.gz OIRMTIKZYJAAAJ-ONGXEEELSA-N 0 0 247.360 0.962 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)N1CCCC1 ZINC000399340564 323204562 /nfs/dbraw/zinc/20/45/62/323204562.db2.gz SEKVMDIQQOSFAR-VHSXEESVSA-N 0 0 248.348 0.172 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@@H]2COCCN2)C1 ZINC000158475144 487960463 /nfs/dbraw/zinc/96/04/63/487960463.db2.gz NPKWRYRBCYVTIN-MNOVXSKESA-N 0 0 226.320 0.479 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NC(CO)CO)CC(C)(C)C1 ZINC000119500144 323929177 /nfs/dbraw/zinc/92/91/77/323929177.db2.gz MJAAPMNDGPDZHV-NXEZZACHSA-N 0 0 243.347 0.918 10 0 BCAERN C[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])N1c1cnn(C)c1 ZINC000536952935 323959550 /nfs/dbraw/zinc/95/95/50/323959550.db2.gz GOPBZAJXFFVYHC-WPRPVWTQSA-N 0 0 238.291 0.062 10 0 BCAERN O=Cc1ccc(-c2nc3n(n2)CCNC3)o1 ZINC000536953609 323961504 /nfs/dbraw/zinc/96/15/04/323961504.db2.gz IRTQODKNZGPFBI-UHFFFAOYSA-N 0 0 218.216 0.454 10 0 BCAERN Cn1nccc1[C@H](C[NH3+])C1(C(=O)[O-])CCC1 ZINC000536954192 323962599 /nfs/dbraw/zinc/96/25/99/323962599.db2.gz PFSKKWXAKFMKQQ-QMMMGPOBSA-N 0 0 223.276 0.717 10 0 BCAERN COC(=O)CN1CC[C@H](C2CC2)CC1=O ZINC000536957131 323967712 /nfs/dbraw/zinc/96/77/12/323967712.db2.gz BMCUPRJYAIZBHV-VIFPVBQESA-N 0 0 211.261 0.808 10 0 BCAERN C[C@H]1CN[C@H](c2ccc(C=O)cc2)C(=O)N1 ZINC000536959548 323971778 /nfs/dbraw/zinc/97/17/78/323971778.db2.gz KHCBYRCXFMTEID-GZMMTYOYSA-N 0 0 218.256 0.648 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)[C@@H]1CCSC1 ZINC000162920252 324136186 /nfs/dbraw/zinc/13/61/86/324136186.db2.gz JVPXYDVDLNXOOP-RNFRBKRXSA-N 0 0 231.321 0.007 10 0 BCAERN O=C(Nc1cccc(F)c1)[C@@H]1COC(=O)N1 ZINC000062637724 324212749 /nfs/dbraw/zinc/21/27/49/324212749.db2.gz XUFUOFOIUADEMT-QMMMGPOBSA-N 0 0 224.191 0.873 10 0 BCAERN Cc1cocc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000529276791 324268865 /nfs/dbraw/zinc/26/88/65/324268865.db2.gz UZVLFWYQMHMDTQ-PSASIEDQSA-N 0 0 236.271 0.985 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cocc2C)C1 ZINC000529319531 324273220 /nfs/dbraw/zinc/27/32/20/324273220.db2.gz BFTZOLPGCVAINN-VHSXEESVSA-N 0 0 239.271 0.810 10 0 BCAERN CC(C)OC(=O)N1CCC[C@@H]1C(N)=O ZINC000126931222 324733232 /nfs/dbraw/zinc/73/32/32/324733232.db2.gz OVJUTZQAPOPCOD-SSDOTTSWSA-N 0 0 200.238 0.481 10 0 BCAERN COC(=O)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000127184051 324753624 /nfs/dbraw/zinc/75/36/24/324753624.db2.gz AYFZOZZAABUSHL-IONNQARKSA-N 0 0 215.249 0.043 10 0 BCAERN CC(C)OC(=O)N[C@H]1CCC(=O)N(C)C1=O ZINC000127528154 324772928 /nfs/dbraw/zinc/77/29/28/324772928.db2.gz OJULXLBNLMCXDU-ZETCQYMHSA-N 0 0 228.248 0.268 10 0 BCAERN COC[C@H](C)C(=O)N(C)CCNC(=O)C(C)C ZINC000127859870 324791726 /nfs/dbraw/zinc/79/17/26/324791726.db2.gz VITOADUFONQJRW-JTQLQIEISA-N 0 0 244.335 0.500 10 0 BCAERN CC1CC(C(=O)NCCCOCCO)C1 ZINC000540956895 324935628 /nfs/dbraw/zinc/93/56/28/324935628.db2.gz JXAQCPRTQJLGAG-UHFFFAOYSA-N 0 0 215.293 0.548 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCNC(=O)C2(C)C)O1 ZINC000130453018 325053140 /nfs/dbraw/zinc/05/31/40/325053140.db2.gz FCJPRJLWZHMPEJ-DTWKUNHWSA-N 0 0 240.303 0.291 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000130524326 325062890 /nfs/dbraw/zinc/06/28/90/325062890.db2.gz TZSMEWHARAYQRS-NXEZZACHSA-N 0 0 243.303 0.966 10 0 BCAERN CCc1nnc(CN2CCC[C@@]2(C)CO)n1C ZINC000545396490 325218570 /nfs/dbraw/zinc/21/85/70/325218570.db2.gz OXHHKMPFLSLLLK-LBPRGKRZSA-N 0 0 238.335 0.724 10 0 BCAERN COC(=O)[C@@H]1COCCN1C(=O)OC(C)C ZINC000132495340 325221340 /nfs/dbraw/zinc/22/13/40/325221340.db2.gz YVLFHDYILLFVBR-QMMMGPOBSA-N 0 0 231.248 0.405 10 0 BCAERN CC[C@H](C(=O)N[C@H]1C[C@H]1C)N1CCCC1=O ZINC000246700815 325576341 /nfs/dbraw/zinc/57/63/41/325576341.db2.gz JISNFTZQHRQQFH-KXUCPTDWSA-N 0 0 224.304 0.912 10 0 BCAERN COC[C@H](C)C(=O)N1CCN(C)C(=O)C1(C)C ZINC000154112184 326131667 /nfs/dbraw/zinc/13/16/67/326131667.db2.gz IBHLKKSHQVHDKF-VIFPVBQESA-N 0 0 242.319 0.348 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@H](C)COC ZINC000154222004 326136029 /nfs/dbraw/zinc/13/60/29/326136029.db2.gz SIPGJFRXJAXFFH-MRVPVSSYSA-N 0 0 230.308 0.157 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000154458461 326145302 /nfs/dbraw/zinc/14/53/02/326145302.db2.gz JYNGJGWJPHYBDZ-RKDXNWHRSA-N 0 0 242.319 0.442 10 0 BCAERN CS[C@H](C)CC(=O)NC[C@@H]1CN(C)CCO1 ZINC000161678075 487989791 /nfs/dbraw/zinc/98/97/91/487989791.db2.gz NZBCXHFSOOWEHB-NXEZZACHSA-N 0 0 246.376 0.575 10 0 BCAERN C[C@@H]1CN([C@@H]2CCC[C@H]2O)C[C@H](C)S1(=O)=O ZINC000400820402 487991307 /nfs/dbraw/zinc/99/13/07/487991307.db2.gz CLNVRLAIERKZNW-LMLFDSFASA-N 0 0 247.360 0.407 10 0 BCAERN O=C(N[C@@H]1CC=CCC1)[C@@H]1COCCN1 ZINC000084067259 487991703 /nfs/dbraw/zinc/99/17/03/487991703.db2.gz CCZSPIQEEWTBJO-ZJUUUORDSA-N 0 0 210.277 0.200 10 0 BCAERN CCc1nc(CN2CCOC[C@@H]2CO)cs1 ZINC000159241670 488010732 /nfs/dbraw/zinc/01/07/32/488010732.db2.gz BIEQRKQPWGZKOV-JTQLQIEISA-N 0 0 242.344 0.899 10 0 BCAERN CC(C)CCOCCN1CCOC[C@@H]1CO ZINC000159243071 488011092 /nfs/dbraw/zinc/01/10/92/488011092.db2.gz AKBDURCOFLKYFM-LBPRGKRZSA-N 0 0 231.336 0.742 10 0 BCAERN OC[C@H]1COCCN1Cc1nccs1 ZINC000159259383 488017225 /nfs/dbraw/zinc/01/72/25/488017225.db2.gz VXXRAKOCXFSTPO-QMMMGPOBSA-N 0 0 214.290 0.336 10 0 BCAERN CCCCNC(=O)C1=NO[C@@](C)(C(=O)OC)C1 ZINC000584659131 488021087 /nfs/dbraw/zinc/02/10/87/488021087.db2.gz YSBICXRWCRACDY-LLVKDONJSA-N 0 0 242.275 0.611 10 0 BCAERN CCCCNC(=O)C1=NO[C@](C)(C(=O)OC)C1 ZINC000584659133 488021103 /nfs/dbraw/zinc/02/11/03/488021103.db2.gz YSBICXRWCRACDY-NSHDSACASA-N 0 0 242.275 0.611 10 0 BCAERN CC1(C)C[C@@](Cl)(C2=NCCN2)C(=O)O1 ZINC000584659126 488021135 /nfs/dbraw/zinc/02/11/35/488021135.db2.gz YLTYRRZRUZFQBV-SECBINFHSA-N 0 0 216.668 0.691 10 0 BCAERN CCCCC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774522 488021255 /nfs/dbraw/zinc/02/12/55/488021255.db2.gz JYTVVHCTFDOGBD-NSHDSACASA-N 0 0 228.336 0.966 10 0 BCAERN CC(C)C(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774515 488022049 /nfs/dbraw/zinc/02/20/49/488022049.db2.gz KTBCLCRCHUNEJJ-JTQLQIEISA-N 0 0 214.309 0.431 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C1CC1 ZINC000074774520 488022072 /nfs/dbraw/zinc/02/20/72/488022072.db2.gz WOQWYGVENNWIIZ-SNVBAGLBSA-N 0 0 212.293 0.185 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C1CCC1 ZINC000074774802 488021980 /nfs/dbraw/zinc/02/19/80/488021980.db2.gz SNCHIZKMLPLHER-LLVKDONJSA-N 0 0 226.320 0.576 10 0 BCAERN CCC(CC)[C@@H](O)CNC(=O)[C@H]1CNC(=O)C1 ZINC000111655401 488059295 /nfs/dbraw/zinc/05/92/95/488059295.db2.gz LQPBBFGJLHVZRK-ZJUUUORDSA-N 0 0 242.319 0.036 10 0 BCAERN Cc1ccc(N2C[C@H](O)C[C@H](C)C2)nn1 ZINC000401744994 488061052 /nfs/dbraw/zinc/06/10/52/488061052.db2.gz MZHPKGFCMIGEOF-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN O=C(CCCCO)NC[C@H]1CCCC[C@H]1O ZINC000092175310 488086951 /nfs/dbraw/zinc/08/69/51/488086951.db2.gz YDFJCPJATJTNTL-GHMZBOCLSA-N 0 0 229.320 0.816 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000136415354 488102472 /nfs/dbraw/zinc/10/24/72/488102472.db2.gz XLRUOUJJPADHLB-NXEZZACHSA-N 0 0 242.319 0.826 10 0 BCAERN C[C@@H](CO)Cn1cnc2c1ncnc2N ZINC000162081605 487536940 /nfs/dbraw/zinc/53/69/40/487536940.db2.gz VNZGPJQBQDMBAV-ZCFIWIBFSA-N 0 0 207.237 0.037 10 0 BCAERN O=C(CCCCO)N[C@@H]1CCCC[C@@H]1CO ZINC000231624599 488115184 /nfs/dbraw/zinc/11/51/84/488115184.db2.gz YZLFSYVDQYELAP-GHMZBOCLSA-N 0 0 229.320 0.816 10 0 BCAERN OC[C@H]1COCCN1Cc1cn2ccccc2n1 ZINC000168784181 487540365 /nfs/dbraw/zinc/54/03/65/487540365.db2.gz CTIKMULDLRERTH-LBPRGKRZSA-N 0 0 247.298 0.527 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000673905581 487474556 /nfs/dbraw/zinc/47/45/56/487474556.db2.gz GDDMBANLZJDGSP-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN C[C@@H]1CC[C@H](CN2CCOC[C@@H]2CO)O1 ZINC000232031541 487499338 /nfs/dbraw/zinc/49/93/38/487499338.db2.gz XOJVHMZXMGPFHH-OUAUKWLOSA-N 0 0 215.293 0.247 10 0 BCAERN CN1C[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1=O ZINC000381213346 487501986 /nfs/dbraw/zinc/50/19/86/487501986.db2.gz FLGNVYHGOKDPAN-JXUBOQSCSA-N 0 0 222.288 0.379 10 0 BCAERN Cn1cncc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000685422209 487520008 /nfs/dbraw/zinc/52/00/08/487520008.db2.gz LQSKLNUEIUVFTC-IUCAKERBSA-N 0 0 223.276 0.453 10 0 BCAERN CN1CC[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1=O ZINC000300707286 487524953 /nfs/dbraw/zinc/52/49/53/487524953.db2.gz UWJSSDZNQBRICR-UTINFBMNSA-N 0 0 222.288 0.379 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)C ZINC000300941392 487559634 /nfs/dbraw/zinc/55/96/34/487559634.db2.gz XWSNPAPYIMAPGH-VIFPVBQESA-N 0 0 219.281 0.036 10 0 BCAERN Nc1ccc(CC(=O)N[C@H]2CCC[C@@H](O)C2)nc1 ZINC000229603557 487930888 /nfs/dbraw/zinc/93/08/88/487930888.db2.gz QTIPSROVILJJTJ-NWDGAFQWSA-N 0 0 249.314 0.626 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCC[C@H](O)C2)c1 ZINC000677518079 488063312 /nfs/dbraw/zinc/06/33/12/488063312.db2.gz QASYKKCUJGABPT-BDAKNGLRSA-N 0 0 223.276 0.453 10 0 BCAERN Cc1nccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000397026774 488072959 /nfs/dbraw/zinc/07/29/59/488072959.db2.gz VPISPPRRCBZXGP-IONNQARKSA-N 0 0 248.286 0.182 10 0 BCAERN CC[C@H](CN1CCOC[C@@H]1CO)OC ZINC000397032589 488074683 /nfs/dbraw/zinc/07/46/83/488074683.db2.gz QNLKQBZMDFSPDB-VHSXEESVSA-N 0 0 203.282 0.105 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000077103093 488151147 /nfs/dbraw/zinc/15/11/47/488151147.db2.gz SKXGLAJJAQKKAE-RKDXNWHRSA-N 0 0 200.282 0.998 10 0 BCAERN CCC[C@H](NC(=O)C1(C[NH3+])CCCC1)C(=O)[O-] ZINC000137948561 488198953 /nfs/dbraw/zinc/19/89/53/488198953.db2.gz FSYFCTKLVMFZCW-VIFPVBQESA-N 0 0 242.319 0.875 10 0 BCAERN CCCNC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000224584703 488207155 /nfs/dbraw/zinc/20/71/55/488207155.db2.gz PEDQEWWVEIOSFF-RKDXNWHRSA-N 0 0 200.282 0.999 10 0 BCAERN CCCNC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000224584802 488207207 /nfs/dbraw/zinc/20/72/07/488207207.db2.gz PEDQEWWVEIOSFF-BDAKNGLRSA-N 0 0 200.282 0.999 10 0 BCAERN CCCN(CC(C)(C)O)C(=O)[C@@H]1CNC(=O)C1 ZINC000673843928 488309592 /nfs/dbraw/zinc/30/95/92/488309592.db2.gz LNTQUYICRVVSHF-VIFPVBQESA-N 0 0 242.319 0.132 10 0 BCAERN CC(C)(C)[C@H]1NC(=O)N([C@H]2CCOC2)C1=O ZINC000679139431 488312528 /nfs/dbraw/zinc/31/25/28/488312528.db2.gz SAEDYWUMEJIUMU-YUMQZZPRSA-N 0 0 226.276 0.742 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](C)C2CC2)CCOC1 ZINC000401706529 490133353 /nfs/dbraw/zinc/13/33/53/490133353.db2.gz HBDMHFKPSZZJGK-BXKDBHETSA-N 0 0 227.304 0.954 10 0 BCAERN COC(=O)C(=O)c1cnc2[nH]ccc(OC)c1-2 ZINC000197848123 490168798 /nfs/dbraw/zinc/16/87/98/490168798.db2.gz BUTOVVYXFPQAEO-UHFFFAOYSA-N 0 0 234.211 0.927 10 0 BCAERN COC(=O)c1cc2nccnc2c(=O)n1C ZINC000584645256 490182491 /nfs/dbraw/zinc/18/24/91/490182491.db2.gz DDMKFNASGVXGQB-UHFFFAOYSA-N 0 0 219.200 0.115 10 0 BCAERN COC(=O)c1cc2cnccc2c(=O)n1C ZINC000584645312 490182775 /nfs/dbraw/zinc/18/27/75/490182775.db2.gz IFPJOHZKRKQROH-UHFFFAOYSA-N 0 0 218.212 0.720 10 0 BCAERN O=C(NCc1ccc(O)cc1)[C@@H]1CNC(=O)C1 ZINC000133533535 490195199 /nfs/dbraw/zinc/19/51/99/490195199.db2.gz INRJZTKOWXBUDL-VIFPVBQESA-N 0 0 234.255 0.145 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251767416 490262428 /nfs/dbraw/zinc/26/24/28/490262428.db2.gz VTAMTCCALCPPIS-VLEAKVRGSA-N 0 0 236.315 0.770 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CC[NH2+][C@H]1CC)C(=O)[O-] ZINC000650781611 490539301 /nfs/dbraw/zinc/53/93/01/490539301.db2.gz HMJJQGVNIIVZRY-UTLUCORTSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)NC1(C(=O)[O-])CCCC1 ZINC000136417859 490562647 /nfs/dbraw/zinc/56/26/47/490562647.db2.gz ORKBQXUFKUVBHL-VIFPVBQESA-N 0 0 242.319 0.873 10 0 BCAERN Cc1cc(=O)[nH]cc1C(=O)N[C@H]1C[C@@H]1C ZINC000128213619 490575222 /nfs/dbraw/zinc/57/52/22/490575222.db2.gz CAZGIGOKUSIXDT-CBAPKCEASA-N 0 0 206.245 0.822 10 0 BCAERN CO[C@@]1(C(=O)Nc2cnoc2)CCOC1 ZINC000401555740 490581911 /nfs/dbraw/zinc/58/19/11/490581911.db2.gz SPVVOYSIDLXFFW-VIFPVBQESA-N 0 0 212.205 0.419 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCC[C@@H](O)C2)CCOC1 ZINC000401915663 490589063 /nfs/dbraw/zinc/58/90/63/490589063.db2.gz XSKAWEVPBSRZGG-HOSYDEDBSA-N 0 0 243.303 0.212 10 0 BCAERN COC[C@@H](O)CNc1ccc(SC)nn1 ZINC000301301387 490675977 /nfs/dbraw/zinc/67/59/77/490675977.db2.gz VFACPURIWYZSMO-ZETCQYMHSA-N 0 0 229.305 0.618 10 0 BCAERN COCCOCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000223647215 491137974 /nfs/dbraw/zinc/13/79/74/491137974.db2.gz JKXZEEJEASNGPW-UWVGGRQHSA-N 0 0 231.292 0.069 10 0 BCAERN CC1(CNc2ccn(CC(N)=O)n2)CC1 ZINC000309090503 491144573 /nfs/dbraw/zinc/14/45/73/491144573.db2.gz BACKHCZIRVANQO-UHFFFAOYSA-N 0 0 208.265 0.580 10 0 BCAERN COCC[C@@H](C)NC(=S)NCCF ZINC000757134649 582511784 /nfs/dbraw/zinc/51/17/84/582511784.db2.gz YHGRTUFVJKLBCO-SSDOTTSWSA-N 0 0 208.302 0.845 10 0 BCAERN CC[C@H]1CCN[C@]2(CCS(=O)(=O)C2)O1 ZINC000757138675 582518608 /nfs/dbraw/zinc/51/86/08/582518608.db2.gz DACADCVRJLNHIC-DTWKUNHWSA-N 0 0 219.306 0.290 10 0 BCAERN CCC[C@@H]1CCN[C@@]2(CCS(=O)(=O)C2)O1 ZINC000757140270 582520133 /nfs/dbraw/zinc/52/01/33/582520133.db2.gz AXLVOGKOYRXCJY-ZJUUUORDSA-N 0 0 233.333 0.680 10 0 BCAERN CC1(C)CN[C@]2(CCS(=O)(=O)C2)OC1 ZINC000757139137 582519799 /nfs/dbraw/zinc/51/97/99/582519799.db2.gz DILTXJBUHYJOAI-SECBINFHSA-N 0 0 219.306 0.147 10 0 BCAERN CC(=O)c1ccc(N2CC[C@@H]2C(N)=O)o1 ZINC000757149138 582534292 /nfs/dbraw/zinc/53/42/92/582534292.db2.gz WIDLPRDWDKLWLI-SSDOTTSWSA-N 0 0 208.217 0.546 10 0 BCAERN NC(=O)[C@H]1CCN1[C@H]1CCCCCC1=O ZINC000757151569 582535631 /nfs/dbraw/zinc/53/56/31/582535631.db2.gz QCFRCCNTKWZROK-DTWKUNHWSA-N 0 0 210.277 0.448 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cnc(Cl)cn1 ZINC000757160494 582544354 /nfs/dbraw/zinc/54/43/54/582544354.db2.gz RYCPNIBCGSUMJM-ZETCQYMHSA-N 0 0 226.667 0.190 10 0 BCAERN Nc1ccccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757184633 582554543 /nfs/dbraw/zinc/55/45/43/582554543.db2.gz LWOMSCHXDNUXFI-IUCAKERBSA-N 0 0 206.245 0.656 10 0 BCAERN CCOC(=O)c1ccnc(CS(C)(=O)=O)n1 ZINC000300756483 582577934 /nfs/dbraw/zinc/57/79/34/582577934.db2.gz UQGLFWVYNWSHPM-UHFFFAOYSA-N 0 0 244.272 0.198 10 0 BCAERN CCOCCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000300836969 582592570 /nfs/dbraw/zinc/59/25/70/582592570.db2.gz GAWFYAQIWVOXRI-UHFFFAOYSA-N 0 0 226.232 0.548 10 0 BCAERN C[NH2+][C@@](Cn1cccn1)(C(=O)[O-])C1CC1 ZINC000068943125 582594487 /nfs/dbraw/zinc/59/44/87/582594487.db2.gz ZOAPJJZSNAIZMD-SNVBAGLBSA-N 0 0 209.249 0.336 10 0 BCAERN OCC[C@@H]1CNc2c3c(nn2C1)NCCC3 ZINC000236496364 582657217 /nfs/dbraw/zinc/65/72/17/582657217.db2.gz IGWMPJIDZHTOED-MRVPVSSYSA-N 0 0 222.292 0.665 10 0 BCAERN Cc1nn(CCCCC(N)=O)c(C)c1N ZINC000379973495 582684964 /nfs/dbraw/zinc/68/49/64/582684964.db2.gz QALNUXZAOCAUIG-UHFFFAOYSA-N 0 0 210.281 0.738 10 0 BCAERN COCCC(=O)[C@H](C)C(=O)[C@H]1CCOC1 ZINC000379841250 582684145 /nfs/dbraw/zinc/68/41/45/582684145.db2.gz DCALDHIWVRKKMD-IUCAKERBSA-N 0 0 214.261 0.834 10 0 BCAERN COC(=O)NCCNC(=O)OC(C)C ZINC000308264135 534116510 /nfs/dbraw/zinc/11/65/10/534116510.db2.gz RWTGKSBTJWDYBL-UHFFFAOYSA-N 0 0 204.226 0.477 10 0 BCAERN CCc1ccc(Cn2cc(N)nn2)nc1 ZINC000382155762 582700417 /nfs/dbraw/zinc/70/04/17/582700417.db2.gz GJCLLMFNZMLVJT-UHFFFAOYSA-N 0 0 203.249 0.866 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)C[C@H](C)C2)O1 ZINC000401622355 534209801 /nfs/dbraw/zinc/20/98/01/534209801.db2.gz SAJDDWVSKKKLAF-LNFKQOIKSA-N 0 0 227.304 0.783 10 0 BCAERN COC(=O)[C@H](CC(=O)[C@H]1CCOC1)C(C)=O ZINC000725248643 582740062 /nfs/dbraw/zinc/74/00/62/582740062.db2.gz ZNHPAJAMZWOWSP-DTWKUNHWSA-N 0 0 228.244 0.360 10 0 BCAERN CSc1nc(C)c(S(C)(=O)=O)c(N)n1 ZINC000082342889 518175580 /nfs/dbraw/zinc/17/55/80/518175580.db2.gz YBPRFONUPJFAAC-UHFFFAOYSA-N 0 0 233.318 0.493 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](O)c2cc(F)cc(N)c2O1 ZINC000057347263 523765712 /nfs/dbraw/zinc/76/57/12/523765712.db2.gz HPPQUFAYJKCBIJ-BDAKNGLRSA-N 0 0 241.218 0.765 10 0 BCAERN COC(=O)[C@H]1CN(Cc2ncccn2)C[C@H]1C ZINC000095019748 523976280 /nfs/dbraw/zinc/97/62/80/523976280.db2.gz CTCDXBJAGBCIJN-ZJUUUORDSA-N 0 0 235.287 0.718 10 0 BCAERN COC(=O)[C@H]1C[C@H](O)c2cc(F)cc(N)c2O1 ZINC000057347258 523990587 /nfs/dbraw/zinc/99/05/87/523990587.db2.gz HPPQUFAYJKCBIJ-DTWKUNHWSA-N 0 0 241.218 0.765 10 0 BCAERN CNC(=O)Nc1csc(N2CCOCC2)n1 ZINC000390251025 524080114 /nfs/dbraw/zinc/08/01/14/524080114.db2.gz TWXPWPTTXBSHAO-UHFFFAOYSA-N 0 0 242.304 0.731 10 0 BCAERN COC(=O)[C@H](Cn1cccn1)NC1CC1 ZINC000045434521 582878973 /nfs/dbraw/zinc/87/89/73/582878973.db2.gz JFTQAEKONQSISI-VIFPVBQESA-N 0 0 209.249 0.177 10 0 BCAERN COC(=O)[C@@H](Cn1cccn1)NC(C)C ZINC000045434966 582879086 /nfs/dbraw/zinc/87/90/86/582879086.db2.gz VQEYEOOOWNSYPM-SECBINFHSA-N 0 0 211.265 0.423 10 0 BCAERN Cc1nccn1C[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000045432777 582879481 /nfs/dbraw/zinc/87/94/81/582879481.db2.gz ZNHLNVUDQGGBGM-SECBINFHSA-N 0 0 209.249 0.397 10 0 BCAERN Cc1cnn(CCC[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000045436324 582879509 /nfs/dbraw/zinc/87/95/09/582879509.db2.gz VIFQSRLIYZMKDI-SNVBAGLBSA-N 0 0 211.265 0.774 10 0 BCAERN CCN[C@@H](Cn1ccnc1C)C(=O)OC ZINC000045432815 582879513 /nfs/dbraw/zinc/87/95/13/582879513.db2.gz SANMCFTWNZGASM-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CCC[NH2+][C@](C)(Cn1ccnc1)C(=O)[O-] ZINC000045432420 582879524 /nfs/dbraw/zinc/87/95/24/582879524.db2.gz BWPOLBXZMDTYKH-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN Cc1cnn(CCC[C@](C)([NH3+])C(=O)[O-])c1 ZINC000045436322 582879541 /nfs/dbraw/zinc/87/95/41/582879541.db2.gz VIFQSRLIYZMKDI-JTQLQIEISA-N 0 0 211.265 0.774 10 0 BCAERN CN[C@](C)(CCn1cccn1)C(=O)OC ZINC000045435205 582879603 /nfs/dbraw/zinc/87/96/03/582879603.db2.gz DLPGOUZFPQPYQO-SNVBAGLBSA-N 0 0 211.265 0.424 10 0 BCAERN CCc1nccn1C[C@](C)(N)C(=O)OC ZINC000045460753 582880202 /nfs/dbraw/zinc/88/02/02/582880202.db2.gz RNJJCDCTCCHRLC-JTQLQIEISA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@H](Cn1cc(Cl)cn1)NC ZINC000045436789 582880355 /nfs/dbraw/zinc/88/03/55/582880355.db2.gz OMFSNHNCFPSZHJ-QMMMGPOBSA-N 0 0 231.683 0.688 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@@H]1CCCO1 ZINC000389619404 582881214 /nfs/dbraw/zinc/88/12/14/582881214.db2.gz IARSXKDKZDXSLN-VIFPVBQESA-N 0 0 208.261 0.918 10 0 BCAERN COc1ccc([C@](C)(C(N)=O)N(C)C)cc1 ZINC000095532535 525442336 /nfs/dbraw/zinc/44/23/36/525442336.db2.gz HJMXXIYLPWPATQ-GFCCVEGCSA-N 0 0 222.288 0.957 10 0 BCAERN O=C(C1CC1)N1CCc2n[nH]c(=O)cc2C1 ZINC000229018804 526287764 /nfs/dbraw/zinc/28/77/64/526287764.db2.gz CIBADIJDZPYQIU-UHFFFAOYSA-N 0 0 219.244 0.065 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@H](CO)[C@@H]2C1 ZINC000306988811 526428054 /nfs/dbraw/zinc/42/80/54/526428054.db2.gz RLLYBFARNPFVAB-GUBZILKMSA-N 0 0 243.303 0.861 10 0 BCAERN NC(=O)[C@@H](O)c1cc(F)c(F)c(F)c1 ZINC000062720663 526958029 /nfs/dbraw/zinc/95/80/29/526958029.db2.gz BAYJBBDFQUYPSK-ZETCQYMHSA-N 0 0 205.135 0.623 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1ccc(F)cc1 ZINC000229014571 527052336 /nfs/dbraw/zinc/05/23/36/527052336.db2.gz GXZYOCVQXQDYHG-YUMQZZPRSA-N 0 0 234.190 0.407 10 0 BCAERN NCc1nc([C@H](N)c2cc(F)ccc2F)no1 ZINC000095532989 527265491 /nfs/dbraw/zinc/26/54/91/527265491.db2.gz KBXKIOACOGGLQB-SECBINFHSA-N 0 0 240.213 0.855 10 0 BCAERN CC(C)C(=O)O[C@@H]1C(=O)CCO[C@@H]1C ZINC000504588151 527550794 /nfs/dbraw/zinc/55/07/94/527550794.db2.gz ZVTFQRAZSKYSCA-APPZFPTMSA-N 0 0 200.234 0.932 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000307534274 527826147 /nfs/dbraw/zinc/82/61/47/527826147.db2.gz JCYBPSXCSRMWAB-SSDOTTSWSA-N 0 0 200.238 0.352 10 0 BCAERN CCOC(=O)[C@H](C)N1C[C@H](C)C[C@@H](O)C1 ZINC000401607133 527959406 /nfs/dbraw/zinc/95/94/06/527959406.db2.gz GLQHPYXCEALFLX-KXUCPTDWSA-N 0 0 215.293 0.641 10 0 BCAERN CCS[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1F ZINC000307539699 529222310 /nfs/dbraw/zinc/22/23/10/529222310.db2.gz VBNOARYWRIEUHP-HEIBUPTGSA-N 0 0 210.270 0.544 10 0 BCAERN COC[C@@H](C)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225635501 536548321 /nfs/dbraw/zinc/54/83/21/536548321.db2.gz AFUHLKKUAOVZRA-MRVPVSSYSA-N 0 0 248.282 0.946 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660483 535074691 /nfs/dbraw/zinc/07/46/91/535074691.db2.gz GORNITOERLCMQE-WCBMZHEXSA-N 0 0 249.376 0.766 10 0 BCAERN CC(C)n1cncc1CN1CCO[C@@H](CO)C1 ZINC000168589959 535103520 /nfs/dbraw/zinc/10/35/20/535103520.db2.gz PGQCEMSKEXCLSI-GFCCVEGCSA-N 0 0 239.319 0.657 10 0 BCAERN CC(C)(O)CN1CC(NC(=O)C2CCC2)C1 ZINC000185936081 535302834 /nfs/dbraw/zinc/30/28/34/535302834.db2.gz MJSPIWKUGIDRJM-UHFFFAOYSA-N 0 0 226.320 0.358 10 0 BCAERN CCC1CCC(NS(N)(=O)=O)CC1 ZINC000079279777 535322421 /nfs/dbraw/zinc/32/24/21/535322421.db2.gz DRBOGHZMDYJBGQ-UHFFFAOYSA-N 0 0 206.311 0.748 10 0 BCAERN CC(C)=CC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188863429 535342260 /nfs/dbraw/zinc/34/22/60/535342260.db2.gz XAMHOAZLFDXQHZ-VIFPVBQESA-N 0 0 210.277 0.690 10 0 BCAERN CCS(=O)(=O)NC[C@H]1CCC[C@H]1O ZINC000084232579 535673343 /nfs/dbraw/zinc/67/33/43/535673343.db2.gz QBYHPWHZVCXJJR-HTQZYQBOSA-N 0 0 207.295 0.087 10 0 BCAERN CCc1cc(=O)[nH]c(N2CCSCC2)n1 ZINC000057330864 536092292 /nfs/dbraw/zinc/09/22/92/536092292.db2.gz AUVAULIBBJWVHO-UHFFFAOYSA-N 0 0 225.317 0.886 10 0 BCAERN CCc1cc(SC[C@@H](O)CO)nc(C)n1 ZINC000086659815 536156968 /nfs/dbraw/zinc/15/69/68/536156968.db2.gz FNWMWSOBNRXDCW-VIFPVBQESA-N 0 0 228.317 0.793 10 0 BCAERN CN1C(=O)CC[C@H]1C(=O)N1CCC[C@@H]1C(F)F ZINC000335954918 536311022 /nfs/dbraw/zinc/31/10/22/536311022.db2.gz FYPVSJCRQYRPKB-SFYZADRCSA-N 0 0 246.257 0.863 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1c[nH]nc1C)C(C)C ZINC000178704596 536381926 /nfs/dbraw/zinc/38/19/26/536381926.db2.gz JZEQNAKZYKVPLV-SECBINFHSA-N 0 0 238.291 0.219 10 0 BCAERN COc1ccc(N2CCNCC2=O)cc1OC ZINC000071547060 536705532 /nfs/dbraw/zinc/70/55/32/536705532.db2.gz ZDBHSIXWANQZQE-UHFFFAOYSA-N 0 0 236.271 0.640 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@@H](O)C(C)(C)C2)CCOC1 ZINC000344727840 536828343 /nfs/dbraw/zinc/82/83/43/536828343.db2.gz DNYPSJBWZWMROW-SKDRFNHKSA-N 0 0 243.303 0.021 10 0 BCAERN COCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188921771 536868309 /nfs/dbraw/zinc/86/83/09/536868309.db2.gz KWQMTIZBVBTXOO-SECBINFHSA-N 0 0 228.292 0.150 10 0 BCAERN C[C@H]([C@H]([NH3+])C(=O)[O-])n1ccnc1C1CC1 ZINC000704169047 582938522 /nfs/dbraw/zinc/93/85/22/582938522.db2.gz RNPSDKWCDBZCAT-SVRRBLITSA-N 0 0 209.249 0.733 10 0 BCAERN Cn1cnc(S)c1C[C@@H](C(=O)[O-])[NH+](C)C ZINC000000012656 560176762 /nfs/dbraw/zinc/17/67/62/560176762.db2.gz ONAWDGXCZMVYMN-ZETCQYMHSA-N 0 0 229.305 0.266 10 0 in-vitro BCAERN C[NH2+][C@H](CCn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704590 537881603 /nfs/dbraw/zinc/88/16/03/537881603.db2.gz MEZISGQLMURFBJ-MRVPVSSYSA-N 0 0 231.683 0.908 10 0 BCAERN CN[C@H](Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704558 537881335 /nfs/dbraw/zinc/88/13/35/537881335.db2.gz KNMSEBPTJQKRST-MRVPVSSYSA-N 0 0 231.683 0.606 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1cc(Cl)c(C)n1 ZINC000070704271 537881794 /nfs/dbraw/zinc/88/17/94/537881794.db2.gz ZZRDXOPFCFYVHX-VIFPVBQESA-N 0 0 231.683 0.735 10 0 BCAERN CCOC(=O)c1noc(-c2cnn(C)c2)n1 ZINC000071047593 537886545 /nfs/dbraw/zinc/88/65/45/537886545.db2.gz VQERELSXGAOZFH-UHFFFAOYSA-N 0 0 222.204 0.647 10 0 BCAERN Cn1cncc1Cn1ccc(=O)c(N)c1 ZINC000401742137 537885905 /nfs/dbraw/zinc/88/59/05/537885905.db2.gz SHVSWZMSADCADM-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN O[C@H](c1cn[nH]c1)c1cnc2n1CCC2 ZINC000717911497 537915757 /nfs/dbraw/zinc/91/57/57/537915757.db2.gz SABJFQOSEBNHFA-SNVBAGLBSA-N 0 0 204.233 0.634 10 0 BCAERN Cc1cc(=O)n(CCC[C@H](C)O)cc1N ZINC000308815962 538035119 /nfs/dbraw/zinc/03/51/19/538035119.db2.gz BAFGWZBUNLRKHH-VIFPVBQESA-N 0 0 210.277 0.900 10 0 BCAERN CO[C@H](C)C(=O)C=C(O)[C@H]1CCOC1 ZINC000725257482 538063916 /nfs/dbraw/zinc/06/39/16/538063916.db2.gz RJBBIXXRUQWQKT-SFYZADRCSA-N 0 0 200.234 0.586 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CC(C)(F)F ZINC000725257401 538064152 /nfs/dbraw/zinc/06/41/52/538064152.db2.gz NRSZMBPDDTVTQL-UHFFFAOYSA-N 0 0 242.233 0.916 10 0 BCAERN NC(=O)OCc1cn(Cc2ccncc2)nn1 ZINC000725263029 538089233 /nfs/dbraw/zinc/08/92/33/538089233.db2.gz DRVLDFSNCUDVPF-UHFFFAOYSA-N 0 0 233.231 0.731 10 0 BCAERN C[C@H]1C[C@@H](O)CN1c1ccc(C=O)cn1 ZINC000307480560 566279187 /nfs/dbraw/zinc/27/91/87/566279187.db2.gz PCAYIHALQVXIQL-WCBMZHEXSA-N 0 0 206.245 0.854 10 0 BCAERN CC[C@H]1C[C@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000723051086 566281060 /nfs/dbraw/zinc/28/10/60/566281060.db2.gz GRBCFKYEQCMKIO-BQBZGAKWSA-N 0 0 209.249 0.577 10 0 BCAERN C[C@H]1C[NH2+]CCN1Cc1nc(C(=O)[O-])cs1 ZINC000675052826 566412465 /nfs/dbraw/zinc/41/24/65/566412465.db2.gz AFTSCSMLLLOWHY-ZETCQYMHSA-N 0 0 241.316 0.635 10 0 BCAERN NS(=O)(=O)c1occc1-c1ncccn1 ZINC000675053763 566415256 /nfs/dbraw/zinc/41/52/56/566415256.db2.gz KUVDCYZYIFSVDT-UHFFFAOYSA-N 0 0 225.229 0.384 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@]2(CO[C@H](C)C2)N1 ZINC000669381130 566425843 /nfs/dbraw/zinc/42/58/43/566425843.db2.gz YUDLCAZDPNUXNE-KHQFGBGNSA-N 0 0 215.249 0.043 10 0 BCAERN C[C@@H]1CN(C(=O)OC2CC2)C[C@@H](C)S1(=O)=O ZINC000669381391 566427160 /nfs/dbraw/zinc/42/71/60/566427160.db2.gz IECDIINRMYBLFE-HTQZYQBOSA-N 0 0 247.316 0.793 10 0 BCAERN Nc1cn(Cc2ncccn2)ccc1=O ZINC000133137050 566456027 /nfs/dbraw/zinc/45/60/27/566456027.db2.gz UEGWTXCAIGVFRM-UHFFFAOYSA-N 0 0 202.217 0.269 10 0 BCAERN Cc1nc(CC[NH+](C)C)ncc1C(=O)[O-] ZINC000167946309 566482622 /nfs/dbraw/zinc/48/26/22/566482622.db2.gz HINVMYCCOPDDOX-UHFFFAOYSA-N 0 0 209.249 0.587 10 0 BCAERN CC(C)C[C@H]([NH3+])[C@@H](O)C(F)(F)C(=O)[O-] ZINC000006762384 560206399 /nfs/dbraw/zinc/20/63/99/560206399.db2.gz SUJALIOOVGLZNM-NTSWFWBYSA-N 0 0 211.208 0.441 10 0 in-vitro BCAERN Cc1cnn(CCNC(=O)c2ncccc2N)c1 ZINC000235945776 566372345 /nfs/dbraw/zinc/37/23/45/566372345.db2.gz YWZIFVFZNSPBQL-UHFFFAOYSA-N 0 0 245.286 0.599 10 0 BCAERN Cn1cc([C@H]2NCCc3nc[nH]c32)cn1 ZINC000396660697 583087745 /nfs/dbraw/zinc/08/77/45/583087745.db2.gz ACZNUVSVNZVUOT-SECBINFHSA-N 0 0 203.249 0.378 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)C(F)(F)F ZINC000202950035 583098098 /nfs/dbraw/zinc/09/80/98/583098098.db2.gz RPJCUCHEPUVFCE-SSDOTTSWSA-N 0 0 240.225 0.338 10 0 BCAERN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000033798296 574414074 /nfs/dbraw/zinc/41/40/74/574414074.db2.gz PNVLWFYAPWAQMU-HLTSFMKQSA-N 0 0 230.308 0.585 10 0 endogenous,in-man BCAERN OC[C@@](O)(C1=CCOCC1)C(F)(F)F ZINC000675052199 583301012 /nfs/dbraw/zinc/30/10/12/583301012.db2.gz AOHAORUNTHYPCL-SSDOTTSWSA-N 0 0 212.167 0.619 10 0 BCAERN O=C(N1CCCCC1)N1CCn2cnnc2C1 ZINC000111431805 588749175 /nfs/dbraw/zinc/74/91/75/588749175.db2.gz KXTQNIMBDKLBOG-UHFFFAOYSA-N 0 0 235.291 0.700 10 0 BCAERN CCOC(=O)COC(=O)[C@H](C)COC ZINC000111950912 588775968 /nfs/dbraw/zinc/77/59/68/588775968.db2.gz GFVMZHPCMFZYGO-SSDOTTSWSA-N 0 0 204.222 0.375 10 0 BCAERN C[C@H]1CN(CN2CCCC2=O)C[C@H](C)O1 ZINC000113237664 588827470 /nfs/dbraw/zinc/82/74/70/588827470.db2.gz QVQQMXBXECPGRP-UWVGGRQHSA-N 0 0 212.293 0.676 10 0 BCAERN COC(CC(=O)c1nccnc1C)OC ZINC000234584233 582460323 /nfs/dbraw/zinc/46/03/23/582460323.db2.gz CNWLYXFCBNGGDS-UHFFFAOYSA-N 0 0 210.233 0.977 10 0 BCAERN COC(=O)c1nnn2c1N[C@@H](C)C[C@H]2C ZINC000234628390 582468491 /nfs/dbraw/zinc/46/84/91/582468491.db2.gz WVCFKDSSZYLLBI-NTSWFWBYSA-N 0 0 210.237 0.830 10 0 BCAERN COCC[C@@H](C)NCC(F)(F)C(N)=O ZINC000757121475 582497119 /nfs/dbraw/zinc/49/71/19/582497119.db2.gz IOSQPPFOECPNRJ-ZCFIWIBFSA-N 0 0 210.224 0.122 10 0 BCAERN COC[C@@H](O)c1ncc(C(=O)OC)s1 ZINC000757122794 582497623 /nfs/dbraw/zinc/49/76/23/582497623.db2.gz FJIJQBYOTUQEEH-RXMQYKEDSA-N 0 0 217.246 0.610 10 0 BCAERN Cn1cc(CO)c(I)n1 ZINC000757123814 582498290 /nfs/dbraw/zinc/49/82/90/582498290.db2.gz SPDCQORQYQAYLW-UHFFFAOYSA-N 0 0 238.028 0.517 10 0 BCAERN NS(=O)(=O)c1c[nH]c2ccc(O)cc21 ZINC000757128469 582503471 /nfs/dbraw/zinc/50/34/71/582503471.db2.gz QGIMYKUNHFTCNZ-UHFFFAOYSA-N 0 0 212.230 0.521 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cnn(CCOCCO)c1 ZINC000757137124 582516249 /nfs/dbraw/zinc/51/62/49/582516249.db2.gz WTVHVWPYJHTWDU-ONGXEEELSA-N 0 0 225.292 0.712 10 0 BCAERN OCc1nnn(C2CC2)c1C1CCOCC1 ZINC000757137987 582516851 /nfs/dbraw/zinc/51/68/51/582516851.db2.gz PUMDAAALFHZMAO-UHFFFAOYSA-N 0 0 223.276 0.999 10 0 BCAERN CC[C@@H]1CCN[C@@]2(CCS(=O)(=O)C2)O1 ZINC000757138674 582518663 /nfs/dbraw/zinc/51/86/63/582518663.db2.gz DACADCVRJLNHIC-BDAKNGLRSA-N 0 0 219.306 0.290 10 0 BCAERN Cc1cc(N)cc(N2CC[C@H]2C(N)=O)c1 ZINC000757139244 582519676 /nfs/dbraw/zinc/51/96/76/582519676.db2.gz AIYFEAJMZWCDDV-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@H]1CCN1c1c(N)cccc1F ZINC000757141487 582521963 /nfs/dbraw/zinc/52/19/63/582521963.db2.gz FSWSYRAJSRTHMI-MRVPVSSYSA-N 0 0 209.224 0.472 10 0 BCAERN CC(C)(Br)C(=O)N1CC[C@@H]1C(N)=O ZINC000757145489 582528040 /nfs/dbraw/zinc/52/80/40/582528040.db2.gz LMJMVQIJGUOZBS-RXMQYKEDSA-N 0 0 249.108 0.246 10 0 BCAERN NC(=O)[C@H]1CCN1c1cncc(Cl)n1 ZINC000757146460 582530627 /nfs/dbraw/zinc/53/06/27/582530627.db2.gz QYJGFIUFLMHSBH-RXMQYKEDSA-N 0 0 212.640 0.194 10 0 BCAERN O=C([O-])c1c2n(nc1C1CCC1)CC[NH2+]C2 ZINC000757171633 582551091 /nfs/dbraw/zinc/55/10/91/582551091.db2.gz HDQZXOIFLJZCJM-UHFFFAOYSA-N 0 0 221.260 0.952 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1[C@@H]1CCSC1 ZINC000757188525 582555678 /nfs/dbraw/zinc/55/56/78/582555678.db2.gz FYEHFLHZWQSAHZ-BWZBUEFSSA-N 0 0 201.291 0.660 10 0 BCAERN Cc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])n1 ZINC000757192496 582556931 /nfs/dbraw/zinc/55/69/31/582556931.db2.gz MFYQAORTUBTDIA-RKDXNWHRSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc2n[nH]nc2c1 ZINC000757192492 582556933 /nfs/dbraw/zinc/55/69/33/582556933.db2.gz MAFVIEMFORXSJH-YUMQZZPRSA-N 0 0 232.243 0.346 10 0 BCAERN Cc1cccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])n1 ZINC000757192494 582557001 /nfs/dbraw/zinc/55/70/01/582557001.db2.gz MFYQAORTUBTDIA-DTWKUNHWSA-N 0 0 206.245 0.778 10 0 BCAERN CCn1nc(C)cc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193478 582557417 /nfs/dbraw/zinc/55/74/17/582557417.db2.gz QYCXVBCDIQRAEM-DTWKUNHWSA-N 0 0 223.276 0.599 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1[nH]nc2c1CCCC2 ZINC000757193778 582558067 /nfs/dbraw/zinc/55/80/67/582558067.db2.gz RSLNPUQKDZCMHU-RKDXNWHRSA-N 0 0 235.287 0.676 10 0 BCAERN CCn1cncc1[C@H]1NCCc2nc[nH]c21 ZINC000400497998 582579356 /nfs/dbraw/zinc/57/93/56/582579356.db2.gz MFTXHMXAZUIONQ-LLVKDONJSA-N 0 0 217.276 0.861 10 0 BCAERN COCCCOCCn1nc(N)cc1C ZINC000300836134 582592459 /nfs/dbraw/zinc/59/24/59/582592459.db2.gz DJLPJPFKDFNBMZ-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN Cc1nccnc1[C@@H](C)S(N)(=O)=O ZINC000235580171 582595621 /nfs/dbraw/zinc/59/56/21/582595621.db2.gz NCGXEHHFGNJLCP-ZCFIWIBFSA-N 0 0 201.251 0.135 10 0 BCAERN CCn1ncnc1Cn1nc(N)cc1C ZINC000300880766 582595727 /nfs/dbraw/zinc/59/57/27/582595727.db2.gz MSOGKUCHNSBHIV-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN Nc1ccc(=O)n(COCC(F)(F)F)c1 ZINC000236327237 582652271 /nfs/dbraw/zinc/65/22/71/582652271.db2.gz VJTGAKVJKIEUAC-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN O=S1(=O)CC(NCc2ccco2)C1 ZINC000306564221 582652794 /nfs/dbraw/zinc/65/27/94/582652794.db2.gz WMVZCHLKZZVBLT-UHFFFAOYSA-N 0 0 201.247 0.166 10 0 BCAERN Nc1cnn2c1NCC[C@@H]2[C@H]1CCOC1 ZINC000236376234 582654115 /nfs/dbraw/zinc/65/41/15/582654115.db2.gz QJFWJRZYGHJPEQ-IONNQARKSA-N 0 0 208.265 0.859 10 0 BCAERN OCC[C@H]1CNc2nc(C3CCC3)nn2C1 ZINC000236502752 582657617 /nfs/dbraw/zinc/65/76/17/582657617.db2.gz JYZKNTJAPIBGOU-QMMMGPOBSA-N 0 0 222.292 0.970 10 0 BCAERN OCCCc1cnn2c1NC[C@H](CCO)C2 ZINC000236503181 582657637 /nfs/dbraw/zinc/65/76/37/582657637.db2.gz FZAUWIHFGHPXAY-VIFPVBQESA-N 0 0 225.292 0.232 10 0 BCAERN OCc1nc2n(n1)[C@H](C(F)F)CCN2 ZINC000236514960 582657792 /nfs/dbraw/zinc/65/77/92/582657792.db2.gz JJSSPGCJJJQCNL-BYPYZUCNSA-N 0 0 204.180 0.392 10 0 BCAERN O=Cc1cccnc1N1CCC[C@H]1CO ZINC000236516055 582658161 /nfs/dbraw/zinc/65/81/61/582658161.db2.gz OCARVUNBIDPOHE-JTQLQIEISA-N 0 0 206.245 0.855 10 0 BCAERN OCc1nc2n(n1)[C@H]([C@H]1CCCO1)CCN2 ZINC000236525595 582659065 /nfs/dbraw/zinc/65/90/65/582659065.db2.gz WSWSPZXUMJTYMN-JGVFFNPUSA-N 0 0 224.264 0.306 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)[C@@H](O)C2)s1 ZINC000236611835 582662285 /nfs/dbraw/zinc/66/22/85/582662285.db2.gz KDPIYFYBUAVAFY-YUMQZZPRSA-N 0 0 213.258 0.102 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1ccc(N)n1 ZINC000037418779 582675106 /nfs/dbraw/zinc/67/51/06/582675106.db2.gz LDNRJJIOQYGZBW-MRVPVSSYSA-N 0 0 210.281 0.799 10 0 BCAERN Nc1cn(CCCCF)c(=O)[nH]c1=O ZINC000379585974 582682487 /nfs/dbraw/zinc/68/24/87/582682487.db2.gz QGIQFNWAMJNKFY-UHFFFAOYSA-N 0 0 201.201 0.281 10 0 BCAERN CC(C)(C)OCn1cc(N)c(=O)[nH]c1=O ZINC000379771244 582683387 /nfs/dbraw/zinc/68/33/87/582683387.db2.gz AJYKKGSBEWFGLL-UHFFFAOYSA-N 0 0 213.237 0.304 10 0 BCAERN COCCC(=O)[C@@H](C)C(=O)[C@H]1CCOC1 ZINC000379841244 582684216 /nfs/dbraw/zinc/68/42/16/582684216.db2.gz DCALDHIWVRKKMD-BDAKNGLRSA-N 0 0 214.261 0.834 10 0 BCAERN Cc1ccnc(N)c1[C@@H](O)c1cn[nH]c1 ZINC000379945674 582685160 /nfs/dbraw/zinc/68/51/60/582685160.db2.gz CYCJGXPUPNDRBZ-VIFPVBQESA-N 0 0 204.233 0.607 10 0 BCAERN COC[C@H](C)OC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000113683825 588849839 /nfs/dbraw/zinc/84/98/39/588849839.db2.gz XPVDXUWPKDJTKW-BIIVOSGPSA-N 0 0 216.233 0.374 10 0 BCAERN CCCOCCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000107414638 582798023 /nfs/dbraw/zinc/79/80/23/582798023.db2.gz LGXFJMGYMXVULA-DTWKUNHWSA-N 0 0 230.260 0.765 10 0 BCAERN N#CCCOCCn1cccc(N)c1=O ZINC000385370954 582805001 /nfs/dbraw/zinc/80/50/01/582805001.db2.gz KUEDTCVAOAEONB-UHFFFAOYSA-N 0 0 207.233 0.361 10 0 BCAERN NS(=O)(=O)c1cccnc1Br ZINC000146548426 582810330 /nfs/dbraw/zinc/81/03/30/582810330.db2.gz NUAYOHIKZYSOKK-UHFFFAOYSA-N 0 0 237.078 0.492 10 0 BCAERN Cc1cc(C)n(CCn2cc(N)nn2)n1 ZINC000387312840 582864028 /nfs/dbraw/zinc/86/40/28/582864028.db2.gz BPKXXFSIWPZSCV-UHFFFAOYSA-N 0 0 206.253 0.374 10 0 BCAERN CCCC[C@H](NC(=O)C[C@@H]([NH3+])C1CC1)C(=O)[O-] ZINC000137352995 582872785 /nfs/dbraw/zinc/87/27/85/582872785.db2.gz QQGFSOAFIJOSJC-ZJUUUORDSA-N 0 0 242.319 0.873 10 0 BCAERN CS(=O)(=O)CCC[C@@H](O)c1cn[nH]c1 ZINC000389373512 582881332 /nfs/dbraw/zinc/88/13/32/582881332.db2.gz ZGYVEZLGPZEKJL-MRVPVSSYSA-N 0 0 218.278 0.268 10 0 BCAERN C[C@@H](O)CCNc1nccn2ccnc12 ZINC000892541107 582909152 /nfs/dbraw/zinc/90/91/52/582909152.db2.gz YWNYEDSPNAUZKF-MRVPVSSYSA-N 0 0 206.249 0.912 10 0 BCAERN Nc1ccn(CCO[C@@H]2CC2(F)F)n1 ZINC000701543748 582917125 /nfs/dbraw/zinc/91/71/25/582917125.db2.gz WDWOZGZRTCKMDI-ZCFIWIBFSA-N 0 0 203.192 0.890 10 0 BCAERN CCc1nnc(Cn2ccc(N)n2)s1 ZINC000702677391 582926432 /nfs/dbraw/zinc/92/64/32/582926432.db2.gz VRYRHJDXXVDOQK-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@@H]2OC ZINC000393900166 582932390 /nfs/dbraw/zinc/93/23/90/582932390.db2.gz DRNPQGBBNBJRCL-OYNCUSHFSA-N 0 0 216.233 0.122 10 0 BCAERN COC(=O)[C@@H](N)Cn1ccnc1C1CC1 ZINC000704212782 582941383 /nfs/dbraw/zinc/94/13/83/582941383.db2.gz KTTPHVVLTHVFRM-QMMMGPOBSA-N 0 0 209.249 0.261 10 0 BCAERN NS(=O)(=O)Cc1ccc(C(F)(F)F)nc1 ZINC000704245164 582941686 /nfs/dbraw/zinc/94/16/86/582941686.db2.gz NFBVJUSFTBKKCR-UHFFFAOYSA-N 0 0 240.206 0.889 10 0 BCAERN CS(=O)(=O)CCCC[C@@H](O)c1cn[nH]c1 ZINC000705755239 582956343 /nfs/dbraw/zinc/95/63/43/582956343.db2.gz DEHMRXGUPINKSA-SECBINFHSA-N 0 0 232.305 0.658 10 0 BCAERN Cc1nnc(C[C@@H](O)c2cn[nH]c2)n1C ZINC000708387583 582976604 /nfs/dbraw/zinc/97/66/04/582976604.db2.gz RDYZVDSNMWGLBA-MRVPVSSYSA-N 0 0 207.237 0.123 10 0 BCAERN Cc1nc(C[C@H](O)c2cn[nH]c2)n(C)n1 ZINC000708546987 582987907 /nfs/dbraw/zinc/98/79/07/582987907.db2.gz RJMKAUCCRIMZBY-QMMMGPOBSA-N 0 0 207.237 0.123 10 0 BCAERN COCCn1c2ccc(N)cc2oc1=O ZINC000020266747 583129499 /nfs/dbraw/zinc/12/94/99/583129499.db2.gz XQWRYRXFANHUJT-UHFFFAOYSA-N 0 0 208.217 0.823 10 0 BCAERN Cc1cccc(CCn2cc(N)nn2)n1 ZINC000399810051 583207321 /nfs/dbraw/zinc/20/73/21/583207321.db2.gz RBWNJNCREKRKRW-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN CCOC(=O)C(F)(F)CS(C)(=O)=O ZINC000260035892 583364433 /nfs/dbraw/zinc/36/44/33/583364433.db2.gz AAAYEFRIWRNAPV-UHFFFAOYSA-N 0 0 216.205 0.229 10 0 BCAERN COC(=O)N[C@@H](C(=O)N1CCCC1)C(C)C ZINC000143665567 583923969 /nfs/dbraw/zinc/92/39/69/583923969.db2.gz LNLSIXKNYQWOSP-SECBINFHSA-N 0 0 228.292 0.989 10 0 BCAERN Cc1nn(-c2ccccn2)cc1C(N)=O ZINC000205243570 584013797 /nfs/dbraw/zinc/01/37/97/584013797.db2.gz AMIONCYUULHEKQ-UHFFFAOYSA-N 0 0 202.217 0.675 10 0 BCAERN CCOCC(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898868777 584162202 /nfs/dbraw/zinc/16/22/02/584162202.db2.gz WPSRUEUYNJGCLI-LURJTMIESA-N 0 0 213.237 0.329 10 0 BCAERN Cc1cnn(CC(=O)N[C@@H](C)c2cc(=O)[nH][nH]2)c1 ZINC000898870613 584163225 /nfs/dbraw/zinc/16/32/25/584163225.db2.gz WYEDEIIHHOHUMD-QMMMGPOBSA-N 0 0 249.274 0.498 10 0 BCAERN Cn1cc([C@H]2CCN([C@@H]3CCOC3=O)C2)cn1 ZINC000116321675 588976350 /nfs/dbraw/zinc/97/63/50/588976350.db2.gz AHPYQWDBPNWLTB-GXSJLCMTSA-N 0 0 235.287 0.525 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccon1 ZINC000261004974 585024406 /nfs/dbraw/zinc/02/44/06/585024406.db2.gz WDYYZRLZVDPZOY-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN CCOC(=O)C(F)(F)Cn1ccnn1 ZINC000260984131 585024420 /nfs/dbraw/zinc/02/44/20/585024420.db2.gz OCOVRBRXSHTIEO-UHFFFAOYSA-N 0 0 205.164 0.477 10 0 BCAERN Cc1n[nH]cc1-c1nc(N)[nH]c(=S)n1 ZINC000137325091 585025216 /nfs/dbraw/zinc/02/52/16/585025216.db2.gz WUYDNCOZWDALKI-UHFFFAOYSA-N 0 0 208.250 0.441 10 0 BCAERN COC[C@H](C)C(=O)OCCn1cccn1 ZINC000103551738 585335804 /nfs/dbraw/zinc/33/58/04/585335804.db2.gz PGTPYTUIKKTWPN-VIFPVBQESA-N 0 0 212.249 0.709 10 0 BCAERN COC[C@@H](C)C(=O)OCCn1cccn1 ZINC000103551742 585335882 /nfs/dbraw/zinc/33/58/82/585335882.db2.gz PGTPYTUIKKTWPN-SECBINFHSA-N 0 0 212.249 0.709 10 0 BCAERN COC[C@H](C)C(=O)OCCn1cncn1 ZINC000103551750 585335936 /nfs/dbraw/zinc/33/59/36/585335936.db2.gz XCEWARVRADWCCX-QMMMGPOBSA-N 0 0 213.237 0.104 10 0 BCAERN O[C@H](Cn1nnc2c1nc[nH]c2=S)C1CC1 ZINC000757565991 586305075 /nfs/dbraw/zinc/30/50/75/586305075.db2.gz CXEYGDPKKJQHJT-ZCFIWIBFSA-N 0 0 237.288 0.281 10 0 BCAERN CC(C)(CO)Cn1nnc2c1nc[nH]c2=S ZINC000757566161 586305831 /nfs/dbraw/zinc/30/58/31/586305831.db2.gz FDHJUBZLNMZOPU-UHFFFAOYSA-N 0 0 239.304 0.529 10 0 BCAERN C[C@H](CCO)n1nnc2c1nc[nH]c2=S ZINC000757566927 586306241 /nfs/dbraw/zinc/30/62/41/586306241.db2.gz HFSAFCZHIBGKAP-RXMQYKEDSA-N 0 0 225.277 0.453 10 0 BCAERN NS(=O)(=O)c1c[nH]c2cc(F)ccc21 ZINC000757136652 586426981 /nfs/dbraw/zinc/42/69/81/586426981.db2.gz NLKRPMRNRANKJH-UHFFFAOYSA-N 0 0 214.221 0.954 10 0 BCAERN COc1ccc2c(c1)[nH]cc2S(N)(=O)=O ZINC000757137092 586427009 /nfs/dbraw/zinc/42/70/09/586427009.db2.gz UQGZHEHIODXZPI-UHFFFAOYSA-N 0 0 226.257 0.824 10 0 BCAERN [NH3+]CCn1ncc2c1cccc2C(=O)[O-] ZINC000757136771 586427252 /nfs/dbraw/zinc/42/72/52/586427252.db2.gz RKBFCZUTIPCGKF-UHFFFAOYSA-N 0 0 205.217 0.693 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)c1cccs1 ZINC000757145993 586428328 /nfs/dbraw/zinc/42/83/28/586428328.db2.gz MGSAKWATCDTHFB-LURJTMIESA-N 0 0 210.258 0.448 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1csc(C=O)c1 ZINC000757154548 586430187 /nfs/dbraw/zinc/43/01/87/586430187.db2.gz YWDOIAASSUJJPN-VIFPVBQESA-N 0 0 224.285 0.620 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccnc(Cl)n1 ZINC000757161493 586432374 /nfs/dbraw/zinc/43/23/74/586432374.db2.gz SYBDQHFVLGUTGL-SSDOTTSWSA-N 0 0 226.667 0.190 10 0 BCAERN CCONCc1cc(C(=O)OC)nn1C ZINC000757179345 586433532 /nfs/dbraw/zinc/43/35/32/586433532.db2.gz AVULBFWAQKTCTF-UHFFFAOYSA-N 0 0 213.237 0.248 10 0 BCAERN [NH3+]C1(c2noc(CCC(=O)[O-])n2)CCC1 ZINC000757182024 586433609 /nfs/dbraw/zinc/43/36/09/586433609.db2.gz DVFMVXGTPHNUPO-UHFFFAOYSA-N 0 0 211.221 0.425 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@]12CCCSC2 ZINC000757184882 586434247 /nfs/dbraw/zinc/43/42/47/586434247.db2.gz NLCNZAMDYRFCAJ-VXNVDRBHSA-N 0 0 201.291 0.804 10 0 BCAERN COc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])on1 ZINC000757186499 586434793 /nfs/dbraw/zinc/43/47/93/586434793.db2.gz AGCZEUCUNUWZCY-PHDIDXHHSA-N 0 0 212.205 0.071 10 0 BCAERN CCc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])n(C)n1 ZINC000757192787 586436012 /nfs/dbraw/zinc/43/60/12/586436012.db2.gz OBNUXTGLVJFPIY-DTWKUNHWSA-N 0 0 223.276 0.370 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](NC(=O)c2ccccc2)C1 ZINC000757191915 586436034 /nfs/dbraw/zinc/43/60/34/586436034.db2.gz GHEQJPZSQFECGM-MNOVXSKESA-N 0 0 248.282 0.479 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000757191876 586436085 /nfs/dbraw/zinc/43/60/85/586436085.db2.gz FWGHEQBAGOQHIW-CIUDSAMLSA-N 0 0 228.292 0.211 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193332 586436247 /nfs/dbraw/zinc/43/62/47/586436247.db2.gz ZNWCGQQRWHJBQA-JYRVZRIJSA-N 0 0 227.304 0.966 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1C1CC(F)(F)C1 ZINC000757195071 586436395 /nfs/dbraw/zinc/43/63/95/586436395.db2.gz YVZDVXPVFLQFCX-RNFRBKRXSA-N 0 0 205.204 0.952 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](C2CCOCC2)[NH2+]C1 ZINC000757210981 586436664 /nfs/dbraw/zinc/43/66/64/586436664.db2.gz IHOASUKLNNOKIJ-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](C2CCOCC2)[NH2+]C1 ZINC000757210976 586439132 /nfs/dbraw/zinc/43/91/32/586439132.db2.gz IHOASUKLNNOKIJ-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN NS(=O)(=O)C[C@H]1OCC[C@@]12CCCOCC2 ZINC000757212813 586439163 /nfs/dbraw/zinc/43/91/63/586439163.db2.gz RFKVRNOZCCUALD-ZJUUUORDSA-N 0 0 249.332 0.251 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H](c2cncnc2)C[NH2+]1 ZINC000757213636 586440004 /nfs/dbraw/zinc/44/00/04/586440004.db2.gz LHLHWGVSQCIMPQ-APPZFPTMSA-N 0 0 207.233 0.397 10 0 BCAERN CC1(C)CC2(C1)CC(=O)O[C@@H]2CS(N)(=O)=O ZINC000757215978 586440782 /nfs/dbraw/zinc/44/07/82/586440782.db2.gz FTDBJQHMTPSWPE-SSDOTTSWSA-N 0 0 247.316 0.397 10 0 BCAERN O=C([O-])[C@H]1CCC[NH2+][C@@H]1c1cncnc1 ZINC000757216611 586441122 /nfs/dbraw/zinc/44/11/22/586441122.db2.gz QJKYOQWFPIKLQS-DTWKUNHWSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+]C[C@@H]1c1cncnc1 ZINC000757220692 586442004 /nfs/dbraw/zinc/44/20/04/586442004.db2.gz ZEXIDKSAPWTGIR-RKDXNWHRSA-N 0 0 207.233 0.254 10 0 BCAERN CCC1(CC)CC(=O)O[C@@H]1CS(N)(=O)=O ZINC000757226070 586442718 /nfs/dbraw/zinc/44/27/18/586442718.db2.gz UIRAGSTUBXAPFP-SSDOTTSWSA-N 0 0 235.305 0.397 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]CC[C@H]2C(=O)[O-])cn1 ZINC000757234227 586443045 /nfs/dbraw/zinc/44/30/45/586443045.db2.gz KJVXLOPQBMEWED-ZJUUUORDSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)cn1 ZINC000757233157 586443203 /nfs/dbraw/zinc/44/32/03/586443203.db2.gz JUOPKSIJPMSSMO-BDAKNGLRSA-N 0 0 223.276 0.681 10 0 BCAERN Cc1nn2c(c1C1=CCOCC1)C(=O)NCC2 ZINC000757564864 586461259 /nfs/dbraw/zinc/46/12/59/586461259.db2.gz DMAQLGVLUBIMCN-UHFFFAOYSA-N 0 0 233.271 0.739 10 0 BCAERN CNc1nc(CS(C)(=O)=O)nc2[nH]ccc21 ZINC000757564908 586461322 /nfs/dbraw/zinc/46/13/22/586461322.db2.gz GZWQHAKVBGVNTF-UHFFFAOYSA-N 0 0 240.288 0.496 10 0 BCAERN COC[C@@H](C)Cn1nnc2c1nc[nH]c2=S ZINC000757568881 586461904 /nfs/dbraw/zinc/46/19/04/586461904.db2.gz PWRLAKJDMZZYON-LURJTMIESA-N 0 0 239.304 0.793 10 0 BCAERN COC[C@@H](C)Cn1nnc2c1ncnc2N ZINC000757567492 586462007 /nfs/dbraw/zinc/46/20/07/586462007.db2.gz NNPGSZJBXITZDE-LURJTMIESA-N 0 0 222.252 0.086 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCc1cccnc1 ZINC000105558258 588200323 /nfs/dbraw/zinc/20/03/23/588200323.db2.gz REHLACBZOAIBPR-WDEREUQCSA-N 0 0 249.266 0.976 10 0 BCAERN Cn1cc([C@@H]2CC[C@@H](C(=O)[O-])C[NH2+]2)cn1 ZINC000107469128 588366444 /nfs/dbraw/zinc/36/64/44/588366444.db2.gz FGJUNKVTXNZFTM-APPZFPTMSA-N 0 0 209.249 0.545 10 0 BCAERN Cn1cc([C@@H]2CC[C@H](C(=O)[O-])C[NH2+]2)cn1 ZINC000107469123 588366741 /nfs/dbraw/zinc/36/67/41/588366741.db2.gz FGJUNKVTXNZFTM-CBAPKCEASA-N 0 0 209.249 0.545 10 0 BCAERN O=C(n1ccnc1)N1CCN(C2CC2)CC1 ZINC000110060826 588609888 /nfs/dbraw/zinc/60/98/88/588609888.db2.gz JAWVVCLDWHYEPV-UHFFFAOYSA-N 0 0 220.276 0.631 10 0 BCAERN C[C@H](O)C1CCN(CN2CCCC2=O)CC1 ZINC000118943164 589215290 /nfs/dbraw/zinc/21/52/90/589215290.db2.gz SYWZAOFISVZDTK-JTQLQIEISA-N 0 0 226.320 0.659 10 0 BCAERN Cc1ccnn1[C@H](C)C[C@](C)([NH3+])C(=O)[O-] ZINC000203550220 589245765 /nfs/dbraw/zinc/24/57/65/589245765.db2.gz ZYQMQBNIINHOJY-SCZZXKLOSA-N 0 0 211.265 0.945 10 0 BCAERN Cc1ccnn1[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-] ZINC000203550222 589245965 /nfs/dbraw/zinc/24/59/65/589245965.db2.gz ZYQMQBNIINHOJY-WCBMZHEXSA-N 0 0 211.265 0.945 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)c1ccccc1 ZINC000204669268 589354290 /nfs/dbraw/zinc/35/42/90/589354290.db2.gz CCAWQATWCQTGJJ-VIFPVBQESA-N 0 0 204.229 0.386 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)COC(C)C)C[C@@H]1C ZINC000122890266 589642786 /nfs/dbraw/zinc/64/27/86/589642786.db2.gz UQHKESNWDLERSN-UWVGGRQHSA-N 0 0 243.303 0.679 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCCn2cncn2)O1 ZINC000123585031 589754636 /nfs/dbraw/zinc/75/46/36/589754636.db2.gz UKPBWBMSAVJEKG-DTWKUNHWSA-N 0 0 225.248 0.389 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCCn2cncn2)O1 ZINC000123584812 589755113 /nfs/dbraw/zinc/75/51/13/589755113.db2.gz UKPBWBMSAVJEKG-RKDXNWHRSA-N 0 0 225.248 0.389 10 0 BCAERN CCNC(=S)NC[C@@H]1CN(CC)CCO1 ZINC000123889456 589848187 /nfs/dbraw/zinc/84/81/87/589848187.db2.gz SSKKMXWARDXIID-SECBINFHSA-N 0 0 231.365 0.191 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)OC)C1 ZINC000123893734 589850239 /nfs/dbraw/zinc/85/02/39/589850239.db2.gz MQMBITUVBLADBA-QMMMGPOBSA-N 0 0 202.254 0.063 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCCCNC(N)=O)O1 ZINC000125093527 590120194 /nfs/dbraw/zinc/12/01/94/590120194.db2.gz VLJBMYUEWOWUSM-YUMQZZPRSA-N 0 0 230.264 0.156 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCCCC(N)=O)O1 ZINC000125530937 590167981 /nfs/dbraw/zinc/16/79/81/590167981.db2.gz BEEZZMPDTFTMDT-JGVFFNPUSA-N 0 0 215.249 0.363 10 0 BCAERN COC(=O)N[C@@H](C(=O)N[C@H](C)CCO)C(C)C ZINC000125830298 590192025 /nfs/dbraw/zinc/19/20/25/590192025.db2.gz GEERVJHZHWHHHF-RKDXNWHRSA-N 0 0 246.307 0.254 10 0 BCAERN CC(C)OC(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000127026039 590534736 /nfs/dbraw/zinc/53/47/36/590534736.db2.gz SPWHRYOZRYTEAN-QMMMGPOBSA-N 0 0 235.305 0.650 10 0 BCAERN [NH3+][C@@H](CCn1cnc2c1CCCC2)C(=O)[O-] ZINC000127395625 590638662 /nfs/dbraw/zinc/63/86/62/590638662.db2.gz LUNDGYXTTNESKI-QMMMGPOBSA-N 0 0 223.276 0.564 10 0 BCAERN CSC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000128274476 590955179 /nfs/dbraw/zinc/95/51/79/590955179.db2.gz UTJGBURDUFWADJ-ZETCQYMHSA-N 0 0 230.333 0.380 10 0 BCAERN Cc1nn(C)cc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000128796861 591162857 /nfs/dbraw/zinc/16/28/57/591162857.db2.gz NFVJEOWNRXEJMN-YUMQZZPRSA-N 0 0 209.249 0.116 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccc2c1OCCO2 ZINC000211918746 591274932 /nfs/dbraw/zinc/27/49/32/591274932.db2.gz HUPAOHVODOQJJW-VHSXEESVSA-N 0 0 249.266 0.845 10 0 BCAERN CC[C@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000129948749 591423700 /nfs/dbraw/zinc/42/37/00/591423700.db2.gz BQAYUHQEGRYPQY-VIFPVBQESA-N 0 0 209.249 0.962 10 0 BCAERN CC1(O)CCN(C(=O)n2ccnc2)CC1 ZINC000130056580 591432169 /nfs/dbraw/zinc/43/21/69/591432169.db2.gz ZSMOWCAQLUVHHC-UHFFFAOYSA-N 0 0 209.249 0.698 10 0 BCAERN CCN(CC)C(=O)CNC(=O)[C@H]([NH3+])CC(C)C ZINC000130169314 591445618 /nfs/dbraw/zinc/44/56/18/591445618.db2.gz VOSSEEZDNFZKPL-SNVBAGLBSA-N 0 0 243.351 0.344 10 0 BCAERN CC1(C)[C@H](O)C[C@H]1NC(=O)n1ccnc1 ZINC000130978418 591539095 /nfs/dbraw/zinc/53/90/95/591539095.db2.gz VXNBLVGRFGBRJC-HTQZYQBOSA-N 0 0 209.249 0.600 10 0 BCAERN CCn1ccnc1Cn1cc(C(C)(C)O)nn1 ZINC000132730116 591733606 /nfs/dbraw/zinc/73/36/06/591733606.db2.gz QDOVUCOXEJCKMS-UHFFFAOYSA-N 0 0 235.291 0.770 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)NCc2ccco2)n1 ZINC000133703068 591848863 /nfs/dbraw/zinc/84/88/63/591848863.db2.gz RDOCRFBAQNWASR-SECBINFHSA-N 0 0 249.270 0.846 10 0 BCAERN C[C@H](O)C[C@H](C)CNC(=O)N1CCOCC1 ZINC000133900492 591867438 /nfs/dbraw/zinc/86/74/38/591867438.db2.gz FSDHREOBDHOEJB-UWVGGRQHSA-N 0 0 230.308 0.435 10 0 BCAERN C[C@]1(C(=O)[N-]OCC(F)(F)F)CCC[NH2+]1 ZINC000133909350 591869127 /nfs/dbraw/zinc/86/91/27/591869127.db2.gz XZFGRBDZIXILFZ-SSDOTTSWSA-N 0 0 226.198 0.739 10 0 BCAERN COC[C@@H](C)C(=O)OCCNc1cccnn1 ZINC000134066974 591880488 /nfs/dbraw/zinc/88/04/88/591880488.db2.gz KQPALAASIORLEQ-SECBINFHSA-N 0 0 239.275 0.714 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccc(N)cn1 ZINC000134517181 591932630 /nfs/dbraw/zinc/93/26/30/591932630.db2.gz UZEXAOZHPBOLEV-IONNQARKSA-N 0 0 221.260 0.571 10 0 BCAERN C[C@@H]1CCCC[C@H]1CNC(=O)[C@@H](N)CC(N)=O ZINC000218460895 592156420 /nfs/dbraw/zinc/15/64/20/592156420.db2.gz ARFPBEBTZKWXBL-UTLUCORTSA-N 0 0 241.335 0.132 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC[C@H](O)COC ZINC000300707161 592517461 /nfs/dbraw/zinc/51/74/61/592517461.db2.gz NCLGZECTLFFCQJ-DCAQKATOSA-N 0 0 245.319 0.315 10 0 BCAERN CCCC[C@H](NC(=O)[C@H]([NH3+])CC1CC1)C(=O)[O-] ZINC000302711564 592553357 /nfs/dbraw/zinc/55/33/57/592553357.db2.gz YAIDNKNOROOYRY-ZJUUUORDSA-N 0 0 242.319 0.873 10 0 BCAERN COC(=O)N[C@H]1C[C@H](C)CN(C(=O)OC)C1 ZINC000108165514 592705183 /nfs/dbraw/zinc/70/51/83/592705183.db2.gz RUMYSEWGINECNB-YUMQZZPRSA-N 0 0 230.264 0.819 10 0 BCAERN O=C(OC1CCCCC1)[C@H]1CNC(=O)C1 ZINC000194760438 634407816 /nfs/dbraw/zinc/40/78/16/634407816.db2.gz CBHMVEGDZQMOKO-MRVPVSSYSA-N 0 0 211.261 0.998 10 0 BCAERN Cc1ncc(COC(=O)[C@H]2CNC(=O)C2)s1 ZINC000194818914 634409689 /nfs/dbraw/zinc/40/96/89/634409689.db2.gz SNLAKFCFNNYTCW-SSDOTTSWSA-N 0 0 240.284 0.631 10 0 BCAERN C[C@@H](O)[C@H](C)[NH2+]Cc1c(Cl)cnn1C ZINC000336660226 635199118 /nfs/dbraw/zinc/19/91/18/635199118.db2.gz RLHOSBOIOJRFKC-NKWVEPMBSA-N 0 0 217.700 0.932 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2nnc(C)[nH]2)C[C@@H]1C ZINC000310116239 634587116 /nfs/dbraw/zinc/58/71/16/634587116.db2.gz HCMITQJLVBKYSW-IONNQARKSA-N 0 0 238.291 0.354 10 0 BCAERN COc1cc(OC)nc(N[C@@H](C)[C@@H](C)O)n1 ZINC000336684899 635219898 /nfs/dbraw/zinc/21/98/98/635219898.db2.gz IDNQFPCOBKOWPL-NKWVEPMBSA-N 0 0 227.264 0.097 10 0 BCAERN COC(=O)[C@H]1CN(S(=O)(=O)C2CC2)C[C@@H]1C ZINC000095016640 635510076 /nfs/dbraw/zinc/51/00/76/635510076.db2.gz VIIFZQQIBKIIAR-CBAPKCEASA-N 0 0 247.316 0.220 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](O)C1CC1 ZINC000233940341 635545333 /nfs/dbraw/zinc/54/53/33/635545333.db2.gz WIMVOFFDWVWSIC-AXFHLTTASA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H]1CO ZINC000233933669 635545815 /nfs/dbraw/zinc/54/58/15/635545815.db2.gz SGCBCRAYZKXESW-DCAQKATOSA-N 0 0 227.304 0.785 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cc(N)ccc1=O ZINC000379837190 631247537 /nfs/dbraw/zinc/24/75/37/631247537.db2.gz CBERGPNKVJWLPC-VIFPVBQESA-N 0 0 210.277 0.838 10 0 BCAERN CS/C=C/C(=O)O[C@H]1CNC(=O)C1 ZINC000308313588 631277350 /nfs/dbraw/zinc/27/73/50/631277350.db2.gz UOOGKUAXQJHAQE-YRFDSLTASA-N 0 0 201.247 0.295 10 0 BCAERN CS/C=C\C(=O)N(C)[C@H](C)C(N)=O ZINC000308315026 631277618 /nfs/dbraw/zinc/27/76/18/631277618.db2.gz VXUKXOVABFPMPT-WWVFMHICSA-N 0 0 202.279 0.195 10 0 BCAERN CCOC(=O)/C=C\CSC[C@@H](O)CO ZINC000308317983 631282561 /nfs/dbraw/zinc/28/25/61/631282561.db2.gz KFITYXNTFHDXQL-VEMNSZJBSA-N 0 0 220.290 0.192 10 0 BCAERN CO[C@H]1C[C@H](NCc2ncn(C)n2)C12CCC2 ZINC000308349632 631295406 /nfs/dbraw/zinc/29/54/06/631295406.db2.gz CAJXQKDJGIDZFB-UWVGGRQHSA-N 0 0 236.319 0.862 10 0 BCAERN O=C(NOC/C=C\Cl)[C@H]1CCOC1 ZINC000308371373 631312564 /nfs/dbraw/zinc/31/25/64/631312564.db2.gz KZTPNURWDFYRAY-YYHMEYGGSA-N 0 0 205.641 0.823 10 0 BCAERN CNC(=O)[C@H](NC(=O)C[C@@H](C)OC)C(C)C ZINC000178676324 635651605 /nfs/dbraw/zinc/65/16/05/635651605.db2.gz MFINGRLMJSYREU-PSASIEDQSA-N 0 0 230.308 0.298 10 0 BCAERN COC[C@@H](C)C(=O)OCCCC(N)=O ZINC000176182056 631644836 /nfs/dbraw/zinc/64/48/36/631644836.db2.gz FLNSTIFDOXBYDB-SSDOTTSWSA-N 0 0 203.238 0.078 10 0 BCAERN COC1(CC(=O)N2CCOC[C@@H]2CO)CCC1 ZINC000234579494 631641317 /nfs/dbraw/zinc/64/13/17/631641317.db2.gz LOIZUZPUQHHHEV-JTQLQIEISA-N 0 0 243.303 0.165 10 0 BCAERN CC(C)(C)[C@H](O)CN[C@]1(C)CCOC1=O ZINC000308976170 631771402 /nfs/dbraw/zinc/77/14/02/631771402.db2.gz GRJQPMHDSUHCFI-LDYMZIIASA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CNCC(F)(F)F ZINC000309038713 631807488 /nfs/dbraw/zinc/80/74/88/631807488.db2.gz JTXNJIRQGCQWAS-PHDIDXHHSA-N 0 0 228.214 0.024 10 0 BCAERN CCN[C@@H](Cn1nc(C)nc1C)C(=O)OC ZINC000045459555 631837951 /nfs/dbraw/zinc/83/79/51/631837951.db2.gz GXTOLTUAZDARBI-VIFPVBQESA-N 0 0 226.280 0.046 10 0 BCAERN CNC(=O)C[C@H](C)NC(=O)OC(C)C ZINC000323170929 632015168 /nfs/dbraw/zinc/01/51/68/632015168.db2.gz WLHABMVKGVRKDN-ZETCQYMHSA-N 0 0 202.254 0.646 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2nnc(C)[nH]2)C1 ZINC000309379703 632024558 /nfs/dbraw/zinc/02/45/58/632024558.db2.gz RIZOQOFMDRVFNE-JTQLQIEISA-N 0 0 222.292 0.914 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cc(N)nc(Cl)c1 ZINC000309402386 632049612 /nfs/dbraw/zinc/04/96/12/632049612.db2.gz VKXWBJLVVIPQKG-WDSKDSINSA-N 0 0 243.694 0.816 10 0 BCAERN CC(C)(C)SCC(=O)N1CCOC[C@H]1CO ZINC000159154731 635795853 /nfs/dbraw/zinc/79/58/53/635795853.db2.gz LOSRSKAQJLRDMD-SECBINFHSA-N 0 0 247.360 0.738 10 0 BCAERN C[C@@H](CO)Cn1cc(Br)c(N)n1 ZINC000161949120 632461328 /nfs/dbraw/zinc/46/13/28/632461328.db2.gz ILHRNFCVQLSXOI-RXMQYKEDSA-N 0 0 234.097 0.856 10 0 BCAERN CC(C)(C)CC(=O)N1CCOC[C@@H]1CO ZINC000159156618 632510119 /nfs/dbraw/zinc/51/01/19/632510119.db2.gz QDBIHOLOFMTQNA-VIFPVBQESA-N 0 0 215.293 0.642 10 0 BCAERN CC[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000162221789 632562008 /nfs/dbraw/zinc/56/20/08/632562008.db2.gz QEGGUMGIFDFBMZ-SSDOTTSWSA-N 0 0 212.253 0.316 10 0 BCAERN C[C@@H](O)c1cccc(OCc2nnn(C)n2)c1 ZINC000235229070 632564665 /nfs/dbraw/zinc/56/46/65/632564665.db2.gz RKVPNOVIUXIZQU-MRVPVSSYSA-N 0 0 234.259 0.842 10 0 BCAERN C[C@@H](O)c1cn(C[C@@H](O)C(C)(C)C)nn1 ZINC000309116315 632641331 /nfs/dbraw/zinc/64/13/31/632641331.db2.gz QWAYCZKNEISSOR-VXNVDRBHSA-N 0 0 213.281 0.738 10 0 BCAERN Cc1nonc1CN[C@@H]1CCC(=O)N[C@@H]1C ZINC000309833345 632672496 /nfs/dbraw/zinc/67/24/96/632672496.db2.gz ZFIBQHAKJYFNPI-HTRCEHHLSA-N 0 0 224.264 0.135 10 0 BCAERN Cc1cc(N[C@@H](C)[C@@H](C)O)n2ncnc2n1 ZINC000309978398 632689094 /nfs/dbraw/zinc/68/90/94/632689094.db2.gz VARPCMNUGZYTDW-JGVFFNPUSA-N 0 0 221.264 0.614 10 0 BCAERN Cc1ncn(C[C@H]([NH2+]C2CC2)C(=O)[O-])c1C ZINC000051928147 632765254 /nfs/dbraw/zinc/76/52/54/632765254.db2.gz TXWMSKUIAAUQNH-JTQLQIEISA-N 0 0 223.276 0.705 10 0 BCAERN C[C@H](O)c1cccc(OCc2nnn(C)n2)c1 ZINC000235533612 632777702 /nfs/dbraw/zinc/77/77/02/632777702.db2.gz RKVPNOVIUXIZQU-QMMMGPOBSA-N 0 0 234.259 0.842 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Oc1cnn(C)c1 ZINC000179923088 632811707 /nfs/dbraw/zinc/81/17/07/632811707.db2.gz NKMCLZFRGUBMMA-YUMQZZPRSA-N 0 0 224.216 0.135 10 0 BCAERN Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1C[C@@H]1C ZINC000052298329 632823938 /nfs/dbraw/zinc/82/39/38/632823938.db2.gz YQPJOTOPHRCZRM-YLWLKBPMSA-N 0 0 229.305 0.713 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]n1 ZINC000935596190 632848559 /nfs/dbraw/zinc/84/85/59/632848559.db2.gz ADYZRHLARPPONM-RQJHMYQMSA-N 0 0 210.237 0.558 10 0 BCAERN Cc1cnnc(N2CC[C@H](CCO)C2)c1 ZINC000235974034 632856860 /nfs/dbraw/zinc/85/68/60/632856860.db2.gz AKLVYZHSLKISOQ-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN NC(=O)C[C@H](N)c1occc1Br ZINC000236292259 632911223 /nfs/dbraw/zinc/91/12/23/632911223.db2.gz DJVAWEVBWHCNPK-YFKPBYRVSA-N 0 0 233.065 0.917 10 0 BCAERN O=C(NCCCCO)N1CCCCC1 ZINC000236492942 632950193 /nfs/dbraw/zinc/95/01/93/632950193.db2.gz RXGYEKXLNALRHS-UHFFFAOYSA-N 0 0 200.282 0.954 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cc(N)nc(Cl)c1 ZINC000309402384 633018439 /nfs/dbraw/zinc/01/84/39/633018439.db2.gz VKXWBJLVVIPQKG-PHDIDXHHSA-N 0 0 243.694 0.816 10 0 BCAERN COC(=O)[C@H](CNc1ncncc1Cl)OC ZINC000309423911 633051218 /nfs/dbraw/zinc/05/12/18/633051218.db2.gz ALJMUWNIOGTFGD-ZETCQYMHSA-N 0 0 245.666 0.730 10 0 BCAERN CCONC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000166538603 633117829 /nfs/dbraw/zinc/11/78/29/633117829.db2.gz JNNXOTNAEBRNHN-NXEZZACHSA-N 0 0 245.323 0.034 10 0 BCAERN C[C@H](C[C@H](O)c1cn[nH]c1)CS(C)(=O)=O ZINC000705782959 633128715 /nfs/dbraw/zinc/12/87/15/633128715.db2.gz LBBRWKDHJOXIIF-APPZFPTMSA-N 0 0 232.305 0.514 10 0 BCAERN OC[C@@H]1COCCN1c1ncnc2ccccc21 ZINC000168732351 633148240 /nfs/dbraw/zinc/14/82/40/633148240.db2.gz PLSOBEFWQNGJLQ-SNVBAGLBSA-N 0 0 245.282 0.827 10 0 BCAERN O=C(n1ccnc1)N1CCN2C(=O)CC[C@@H]2C1 ZINC000168772524 633149120 /nfs/dbraw/zinc/14/91/20/633149120.db2.gz LFLDALJPSOWXCN-SECBINFHSA-N 0 0 234.259 0.158 10 0 BCAERN CNc1ccc(C(=O)N[C@@H](C)[C@H](C)O)cn1 ZINC000309487991 633170125 /nfs/dbraw/zinc/17/01/25/633170125.db2.gz WBYIKAGNYFQZLF-YUMQZZPRSA-N 0 0 223.276 0.622 10 0 BCAERN CNc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)cn1 ZINC000309487987 633170693 /nfs/dbraw/zinc/17/06/93/633170693.db2.gz WBYIKAGNYFQZLF-JGVFFNPUSA-N 0 0 223.276 0.622 10 0 BCAERN Cc1cc(N)nn1CCCCS(C)(=O)=O ZINC000707338504 633174958 /nfs/dbraw/zinc/17/49/58/633174958.db2.gz VNHFAOHRBVOBIL-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN CNc1nnc(CC(=O)N[C@@H](C)[C@@H](C)O)s1 ZINC000309675691 633222780 /nfs/dbraw/zinc/22/27/80/633222780.db2.gz XPXQMQPWQGBNJY-NTSWFWBYSA-N 0 0 244.320 0.008 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cc(C(C)(C)O)nn1 ZINC000304276113 635938341 /nfs/dbraw/zinc/93/83/41/635938341.db2.gz WKWLZHUUDRSJGD-SECBINFHSA-N 0 0 227.308 0.913 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)C1SCCS1 ZINC000306919865 635977801 /nfs/dbraw/zinc/97/78/01/635977801.db2.gz FFHCRWOPULYDCV-PHDIDXHHSA-N 0 0 221.347 0.678 10 0 BCAERN CCNC(=S)NC[C@@H]1CCC[C@H]1O ZINC000306245011 635960767 /nfs/dbraw/zinc/96/07/67/635960767.db2.gz UQMBSJFYLSDDKZ-JGVFFNPUSA-N 0 0 202.323 0.631 10 0 BCAERN CON(C)C(=O)[C@H]1CCNCC1(F)F ZINC000306510743 635967851 /nfs/dbraw/zinc/96/78/51/635967851.db2.gz DLDWTZBQCUVOLM-ZCFIWIBFSA-N 0 0 208.208 0.251 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C(F)F ZINC000307050145 635980105 /nfs/dbraw/zinc/98/01/05/635980105.db2.gz QTQMULYPIBODSB-RFZPGFLSSA-N 0 0 206.192 0.035 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C(F)F ZINC000307050144 635981461 /nfs/dbraw/zinc/98/14/61/635981461.db2.gz QTQMULYPIBODSB-CRCLSJGQSA-N 0 0 206.192 0.035 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(c2cc(F)ncn2)C1 ZINC000307406894 635987951 /nfs/dbraw/zinc/98/79/51/635987951.db2.gz DVBAXJBHEUTSFV-HTQZYQBOSA-N 0 0 211.240 0.823 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)C(C)(F)F)C1 ZINC000307514212 635988431 /nfs/dbraw/zinc/98/84/31/635988431.db2.gz ZTHYENVRXZSEEX-BQBZGAKWSA-N 0 0 207.220 0.871 10 0 BCAERN C[C@H]1CCC[C@]1(O)CNC(=O)N1CCOCC1 ZINC000328266184 633747154 /nfs/dbraw/zinc/74/71/54/633747154.db2.gz MLEPSHUCCXUVSE-JQWIXIFHSA-N 0 0 242.319 0.579 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(C)(F)F)C[C@@H]1C ZINC000328451816 633767009 /nfs/dbraw/zinc/76/70/09/633767009.db2.gz DHANAQPWFUFJCM-NKWVEPMBSA-N 0 0 235.230 0.909 10 0 BCAERN CCCOC(=O)[C@@H](C)N[C@@H](C(=O)NC)C(C)C ZINC000183651637 633986602 /nfs/dbraw/zinc/98/66/02/633986602.db2.gz NAXIKEYSYJKBPW-NXEZZACHSA-N 0 0 244.335 0.688 10 0 BCAERN COC[C@H](C)C(=O)O[C@H](C)C(=O)OC ZINC000184133033 633998248 /nfs/dbraw/zinc/99/82/48/633998248.db2.gz DRBNUWUBORGVOH-NKWVEPMBSA-N 0 0 204.222 0.374 10 0 BCAERN Cn1ccc(CN2C(=O)N3CCC[C@]3(C)C2=O)n1 ZINC000329359883 634007581 /nfs/dbraw/zinc/00/75/81/634007581.db2.gz HYXSXAQYMAHGKB-GFCCVEGCSA-N 0 0 248.286 0.737 10 0 BCAERN O=C(/C=C\c1ccco1)N1CCOC[C@H]1CO ZINC000310043516 634111283 /nfs/dbraw/zinc/11/12/83/634111283.db2.gz MFBUCIWFBQHYRM-UMBAGQNISA-N 0 0 237.255 0.513 10 0 BCAERN COC(=O)c1cn(CCC2CCOCC2)nn1 ZINC000310460259 634150205 /nfs/dbraw/zinc/15/02/05/634150205.db2.gz DZLWAXAQVDKDQR-UHFFFAOYSA-N 0 0 239.275 0.881 10 0 BCAERN CCOC[C@H](C)OC(=O)CN(C)C(C)=O ZINC000190748065 634194088 /nfs/dbraw/zinc/19/40/88/634194088.db2.gz MRDMWBMIBKBMIC-QMMMGPOBSA-N 0 0 217.265 0.433 10 0 BCAERN CC(=O)N1CC(C(=O)O[C@H](C)[C@H]2CCOC2)C1 ZINC000190823010 634195625 /nfs/dbraw/zinc/19/56/25/634195625.db2.gz SGYOFMLETGKASO-SCZZXKLOSA-N 0 0 241.287 0.433 10 0 BCAERN COC(C)(C)CCOC(=O)[C@@H]1CNC(=O)C1 ZINC000191439434 634212323 /nfs/dbraw/zinc/21/23/23/634212323.db2.gz UIONTJMGQWNDSW-QMMMGPOBSA-N 0 0 229.276 0.481 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cncc(OCCO)n1 ZINC000336779689 635289282 /nfs/dbraw/zinc/28/92/82/635289282.db2.gz PFPDFVQHOHGNLG-HTQZYQBOSA-N 0 0 227.264 0.029 10 0 BCAERN CCN(CC(=O)NC)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000249963122 635694735 /nfs/dbraw/zinc/69/47/35/635694735.db2.gz MYHRAWPCITXJTQ-ILWJIGKKSA-N 0 0 224.304 0.627 10 0 BCAERN CN[C@H](C(=O)N[C@H](C)C1CC1)c1cnn(C)c1 ZINC000262245612 636176856 /nfs/dbraw/zinc/17/68/56/636176856.db2.gz RZWBGDVJMMLKIA-KCJUWKMLSA-N 0 0 236.319 0.595 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000079175765 636253764 /nfs/dbraw/zinc/25/37/64/636253764.db2.gz QCIQBSPJNPACTM-WEDXCCLWSA-N 0 0 229.276 0.479 10 0 BCAERN CCCCOC(=O)CN1C[C@@H](OC)C[C@H]1CO ZINC000310535569 636266092 /nfs/dbraw/zinc/26/60/92/636266092.db2.gz RCDCDGSPAXOVFR-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN O=C([N-]O[C@@H]1CCCCO1)[C@@H]1CC[NH2+]C1 ZINC000163243295 636302503 /nfs/dbraw/zinc/30/25/03/636302503.db2.gz CYWRDSJQVQQCME-RKDXNWHRSA-N 0 0 214.265 0.170 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2nccn3cnnc23)C1 ZINC000079455468 636859862 /nfs/dbraw/zinc/85/98/62/636859862.db2.gz QLKZFIJFZIAUMD-SNVBAGLBSA-N 0 0 245.286 0.930 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccccc1F)[C@H](C)O ZINC000344878320 636996318 /nfs/dbraw/zinc/99/63/18/636996318.db2.gz BFPYZKMRPMEMBB-SFYZADRCSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccsc1 ZINC000344874597 636996899 /nfs/dbraw/zinc/99/68/99/636996899.db2.gz CPEIUZMHALNLLJ-NKWVEPMBSA-N 0 0 235.330 0.796 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1cccc(F)c1 ZINC000344886947 636997014 /nfs/dbraw/zinc/99/70/14/636997014.db2.gz HIAQMWVEMZLTLG-JGVFFNPUSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](NS(=O)(=O)CC1CCC1)[C@H](C)O ZINC000344892660 636998799 /nfs/dbraw/zinc/99/87/99/636998799.db2.gz BTZHBXHUYQBWKK-SFYZADRCSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cccnc1 ZINC000344894288 636998803 /nfs/dbraw/zinc/99/88/03/636998803.db2.gz FNFISFLNWJGJIY-HTQZYQBOSA-N 0 0 230.289 0.129 10 0 BCAERN Cc1noc(C)c1S(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000344918406 637001150 /nfs/dbraw/zinc/00/11/50/637001150.db2.gz RCWYKVXDORIICJ-IYSWYEEDSA-N 0 0 248.304 0.339 10 0 BCAERN C[C@@H](NC(=O)C1=COCCO1)c1cc(=O)[nH][nH]1 ZINC000898866404 637060312 /nfs/dbraw/zinc/06/03/12/637060312.db2.gz FXOOPNJWZHNVRA-ZCFIWIBFSA-N 0 0 239.231 0.181 10 0 BCAERN Cc1cc(C)c(C(=O)N[C@@H](C)[C@H](C)O)c(=O)[nH]1 ZINC000346365755 637089400 /nfs/dbraw/zinc/08/94/00/637089400.db2.gz DLYIJOLZCYTAAK-IUCAKERBSA-N 0 0 238.287 0.903 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CCOCC(F)F ZINC000346359220 637089758 /nfs/dbraw/zinc/08/97/58/637089758.db2.gz AKUGAXUDRABHEG-BQBZGAKWSA-N 0 0 225.235 0.544 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ncccc1O ZINC000346386579 637096427 /nfs/dbraw/zinc/09/64/27/637096427.db2.gz QWMDIGCCZCWUCC-NKWVEPMBSA-N 0 0 210.233 0.286 10 0 BCAERN Cc1c(C(=O)N[C@H](C)[C@@H](C)O)cnn1C ZINC000346408074 637108166 /nfs/dbraw/zinc/10/81/66/637108166.db2.gz MAHJTJOBNARQHD-HTRCEHHLSA-N 0 0 211.265 0.228 10 0 BCAERN Cc1nc(C)c(C(=O)N[C@H](C)[C@@H](C)O)o1 ZINC000346413521 637110231 /nfs/dbraw/zinc/11/02/31/637110231.db2.gz QYOCBEVEOHQHAR-IYSWYEEDSA-N 0 0 212.249 0.791 10 0 BCAERN COC[C@H](C)CC(=O)N[C@@H](C)[C@H](C)O ZINC000346415138 637111593 /nfs/dbraw/zinc/11/15/93/637111593.db2.gz RQLZZWVKSCANHH-VGMNWLOBSA-N 0 0 203.282 0.545 10 0 BCAERN CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)[C@H](C)O ZINC000346446741 637141649 /nfs/dbraw/zinc/14/16/49/637141649.db2.gz HQLKFQHXSNUIGU-WCABBAIRSA-N 0 0 244.335 0.423 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)N[C@H](C)[C@H](C)O ZINC000346472726 637145590 /nfs/dbraw/zinc/14/55/90/637145590.db2.gz RDEGCSKDOUSXME-XCBNKYQSSA-N 0 0 239.319 0.465 10 0 BCAERN COC1(CC(=O)N[C@@H](C)[C@H](C)O)CCC1 ZINC000346511927 637160201 /nfs/dbraw/zinc/16/02/01/637160201.db2.gz PAFPUNDATAICIG-IUCAKERBSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(N(C)C)nc1 ZINC000346537012 637163787 /nfs/dbraw/zinc/16/37/87/637163787.db2.gz XFPWGBGVEWYOTA-DTWKUNHWSA-N 0 0 237.303 0.647 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@@H](C)O)c(=O)[nH]1 ZINC000346543078 637165414 /nfs/dbraw/zinc/16/54/14/637165414.db2.gz ZOPWXXNLTPTCOX-HTQZYQBOSA-N 0 0 224.260 0.595 10 0 BCAERN Cc1cccnc1C(=O)N[C@H](C)[C@H](C)O ZINC000346540581 637166331 /nfs/dbraw/zinc/16/63/31/637166331.db2.gz YTRRADDFMDRRGU-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN CN(C)C(=O)c1cc(N2CCC[C@H]2CO)ccn1 ZINC000042434628 637245980 /nfs/dbraw/zinc/24/59/80/637245980.db2.gz ONXZORHKOFVYTC-NSHDSACASA-N 0 0 249.314 0.745 10 0 BCAERN CCCc1noc(C2(N)CCOCC2)n1 ZINC000149571127 638647519 /nfs/dbraw/zinc/64/75/19/638647519.db2.gz CPPKQZUJGZRCKV-UHFFFAOYSA-N 0 0 211.265 0.987 10 0 BCAERN O=C1NCCC[C@H]1Nc1cc(F)ncn1 ZINC000150062068 639298860 /nfs/dbraw/zinc/29/88/60/639298860.db2.gz GBGCGCXECKCZTI-ZCFIWIBFSA-N 0 0 210.212 0.306 10 0 BCAERN OC[C@@H](O)CSc1cc(F)ncn1 ZINC000150185400 639416217 /nfs/dbraw/zinc/41/62/17/639416217.db2.gz MHRXMSNGDOXNMW-RXMQYKEDSA-N 0 0 204.226 0.061 10 0 BCAERN COCCC[C@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000912416881 640063871 /nfs/dbraw/zinc/06/38/71/640063871.db2.gz FKTMCIRQKDEYKR-QWRGUYRKSA-N 0 0 245.319 0.269 10 0 BCAERN C[C@@H](C(N)=O)N1CC[C@H](n2cc(C3CC3)nn2)C1 ZINC000931117385 640068535 /nfs/dbraw/zinc/06/85/35/640068535.db2.gz WPWYTJVIXZBOCF-WPRPVWTQSA-N 0 0 249.318 0.276 10 0 BCAERN [NH3+][C@H](Cc1ccc(Br)cn1)C(=O)[O-] ZINC000044285316 640171092 /nfs/dbraw/zinc/17/10/92/640171092.db2.gz KGYVEAZKKOLWLQ-SSDOTTSWSA-N 0 0 245.076 0.799 10 0 BCAERN C[C@H](NC(=O)[C@H]1CSCN1)[C@H]1CCCO1 ZINC000237533968 640171115 /nfs/dbraw/zinc/17/11/15/640171115.db2.gz LFSXNULPPSOLGP-DJLDLDEBSA-N 0 0 230.333 0.333 10 0 BCAERN [NH3+][C@H](Cc1ccncc1Cl)C(=O)[O-] ZINC000044287004 640171531 /nfs/dbraw/zinc/17/15/31/640171531.db2.gz OCQHBVISBRPALA-SSDOTTSWSA-N 0 0 200.625 0.689 10 0 BCAERN OC[C@@H]1COCCN1c1ncncc1Cl ZINC000163713466 640411399 /nfs/dbraw/zinc/41/13/99/640411399.db2.gz BEAQEZBZOGVXOQ-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN CC(C)c1nc(-c2nc(N)n[nH]2)n(C)n1 ZINC000055170050 640440075 /nfs/dbraw/zinc/44/00/75/640440075.db2.gz AGJJIZUDFVPMPT-UHFFFAOYSA-N 0 0 207.241 0.306 10 0 BCAERN COCCNC(=S)NCC[C@@H]1CCCO1 ZINC000055353043 640456545 /nfs/dbraw/zinc/45/65/45/640456545.db2.gz VXRNFOQPZCPRSD-VIFPVBQESA-N 0 0 232.349 0.666 10 0 BCAERN CC1(C)CN(C(=O)n2ccnc2)C[C@@H](CO)O1 ZINC000164554403 640489569 /nfs/dbraw/zinc/48/95/69/640489569.db2.gz CLZSSLWZVQWBRU-VIFPVBQESA-N 0 0 239.275 0.323 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)cn1)[C@H]1CCCO1 ZINC000156778243 640501469 /nfs/dbraw/zinc/50/14/69/640501469.db2.gz AZENYWFZRUJLRT-LDYMZIIASA-N 0 0 235.287 0.961 10 0 BCAERN CNc1cc(NC[C@H]2CN(C)CCO2)ncn1 ZINC000156779954 640501646 /nfs/dbraw/zinc/50/16/46/640501646.db2.gz SYDVKHIZPQGAAD-VIFPVBQESA-N 0 0 237.307 0.261 10 0 BCAERN Nc1ccc(C(=O)NC[C@@H]2CCC[C@H]2O)nc1 ZINC000156900737 640515909 /nfs/dbraw/zinc/51/59/09/640515909.db2.gz CGJZOEUADIEBOR-GZMMTYOYSA-N 0 0 235.287 0.555 10 0 BCAERN C[C@@H](O)C[C@@H](C)NC(=O)N1CCOCC1 ZINC000165184932 640541842 /nfs/dbraw/zinc/54/18/42/640541842.db2.gz LPBDMOQOELLHBL-RKDXNWHRSA-N 0 0 216.281 0.188 10 0 BCAERN CN[C@H](Cn1ccnc1C(C)C)C(=O)OC ZINC000045430447 640556312 /nfs/dbraw/zinc/55/63/12/640556312.db2.gz YJSKYNBTWFTUKK-SECBINFHSA-N 0 0 225.292 0.768 10 0 BCAERN CCOC(=O)[C@](C)(Cn1ccnc1C)NC ZINC000045432969 640556866 /nfs/dbraw/zinc/55/68/66/640556866.db2.gz TYSPICNUKHPXIQ-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN COC(=O)[C@@H](Cn1ccnc1C)NC(C)C ZINC000045432854 640557545 /nfs/dbraw/zinc/55/75/45/640557545.db2.gz PLMPLBFRNXCZSK-SNVBAGLBSA-N 0 0 225.292 0.731 10 0 BCAERN C[C@](CCn1ccnc1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432292 640558037 /nfs/dbraw/zinc/55/80/37/640558037.db2.gz HJXCTNXIKOUCEB-LLVKDONJSA-N 0 0 223.276 0.869 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1nc(C)c(C)c1C ZINC000045458903 640563471 /nfs/dbraw/zinc/56/34/71/640563471.db2.gz CSMYUGNCHHVTIA-NSHDSACASA-N 0 0 225.292 0.699 10 0 BCAERN C[NH2+][C@@](C)(CCn1nc(C)nc1C)C(=O)[O-] ZINC000045459712 640563593 /nfs/dbraw/zinc/56/35/93/640563593.db2.gz APDIFROXJLELTM-JTQLQIEISA-N 0 0 226.280 0.348 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1ccnc1CC ZINC000045460516 640565643 /nfs/dbraw/zinc/56/56/43/640565643.db2.gz FOWQKNBCKHHRFV-NSHDSACASA-N 0 0 225.292 0.726 10 0 BCAERN NS(=O)(=O)Cc1nccn1C(F)F ZINC000157457186 640685904 /nfs/dbraw/zinc/68/59/04/640685904.db2.gz UFOGXKZXTSUURJ-UHFFFAOYSA-N 0 0 211.193 0.067 10 0 BCAERN OC[C@@H](O)CSCc1ccc(Cl)nn1 ZINC000167442695 640721045 /nfs/dbraw/zinc/72/10/45/640721045.db2.gz NTQWYJVNYARCLS-SSDOTTSWSA-N 0 0 234.708 0.716 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCOC[C@@H]1CO ZINC000168062944 640775308 /nfs/dbraw/zinc/77/53/08/640775308.db2.gz WIRCQPVUUNSTNS-VIFPVBQESA-N 0 0 240.234 0.054 10 0 BCAERN CC1(C)[C@H](O)C[C@@H]1NC(=O)N1CCOCC1 ZINC000168380646 640804246 /nfs/dbraw/zinc/80/42/46/640804246.db2.gz GHLOGTBVGGRTRN-DTWKUNHWSA-N 0 0 228.292 0.188 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@@H]2CO)n1 ZINC000168521196 640811856 /nfs/dbraw/zinc/81/18/56/640811856.db2.gz GBODNMCMRVPHBQ-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN OC[C@@H]1COCCN1c1cnc2ccccc2n1 ZINC000168720632 640821799 /nfs/dbraw/zinc/82/17/99/640821799.db2.gz WDVCSICIXUTQCW-SNVBAGLBSA-N 0 0 245.282 0.827 10 0 BCAERN CCCS(=O)(=O)CCN1CC[C@H](CCO)C1 ZINC000227569259 640840046 /nfs/dbraw/zinc/84/00/46/640840046.db2.gz LZOYEYRMMRBRLB-LLVKDONJSA-N 0 0 249.376 0.516 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)[C@@H](CC)C(=O)[O-] ZINC000227903392 640852344 /nfs/dbraw/zinc/85/23/44/640852344.db2.gz UEVDSVLMFRKPSY-QWRGUYRKSA-N 0 0 247.335 0.959 10 0 BCAERN COC[C@@H](C)C(=O)OCCCS(C)(=O)=O ZINC000170906070 640936224 /nfs/dbraw/zinc/93/62/24/640936224.db2.gz LDTLDGCFQQPVBH-MRVPVSSYSA-N 0 0 238.305 0.247 10 0 BCAERN O=Cc1cnc(N2C[C@@H]3C[C@H]2CO3)nc1 ZINC000675063541 640955633 /nfs/dbraw/zinc/95/56/33/640955633.db2.gz HSQACWJXFSEPNW-IUCAKERBSA-N 0 0 205.217 0.267 10 0 BCAERN O=Cc1ccc(N2CC3(COC3)C2)nc1 ZINC000675063982 640959289 /nfs/dbraw/zinc/95/92/89/640959289.db2.gz CXOOVRUKZWNVMV-UHFFFAOYSA-N 0 0 204.229 0.731 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1CO)[C@@H]1CCOC1 ZINC000229555005 640966928 /nfs/dbraw/zinc/96/69/28/640966928.db2.gz XHNSMPFIYXZSFJ-AEJSXWLSSA-N 0 0 213.277 0.300 10 0 BCAERN O=C(OCCOc1ccccc1)[C@H]1CNC(=O)C1 ZINC000171482989 640978532 /nfs/dbraw/zinc/97/85/32/640978532.db2.gz JWXBWMHOJJTYRM-SNVBAGLBSA-N 0 0 249.266 0.745 10 0 BCAERN CCONC(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000171580314 640991537 /nfs/dbraw/zinc/99/15/37/640991537.db2.gz YXXQHGZROKBJDN-SECBINFHSA-N 0 0 229.280 0.248 10 0 BCAERN C[C@H]1CN([C@@H]2CCOC2=O)CCS1 ZINC000171696121 641002096 /nfs/dbraw/zinc/00/20/96/641002096.db2.gz CSCUIVRSHMQOFB-JGVFFNPUSA-N 0 0 201.291 0.739 10 0 BCAERN COCc1cccc(OC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000171878015 641018072 /nfs/dbraw/zinc/01/80/72/641018072.db2.gz MSOHQDQDKKHOOU-JTQLQIEISA-N 0 0 249.266 0.875 10 0 BCAERN COC(=O)[C@H](CCn1cccn1)NC(C)C ZINC000062535635 641057887 /nfs/dbraw/zinc/05/78/87/641057887.db2.gz QKXGTVMPVZEOPE-JTQLQIEISA-N 0 0 225.292 0.813 10 0 BCAERN COC(=O)[C@@H](CCn1ccnc1)NC1CC1 ZINC000062534908 641057905 /nfs/dbraw/zinc/05/79/05/641057905.db2.gz ONLAJSBJTVFYHN-SNVBAGLBSA-N 0 0 223.276 0.567 10 0 BCAERN CCCN[C@H](CCn1cccn1)C(=O)OC ZINC000062535530 641058531 /nfs/dbraw/zinc/05/85/31/641058531.db2.gz ZWFXJEYOTMLIGY-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN C[NH2+][C@@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536178 641059354 /nfs/dbraw/zinc/05/93/54/641059354.db2.gz CCJDXORCRANYCY-ZETCQYMHSA-N 0 0 217.656 0.599 10 0 BCAERN CCc1c(C)nn(CC[C@H]([NH3+])C(=O)[O-])c1C ZINC000062536736 641059608 /nfs/dbraw/zinc/05/96/08/641059608.db2.gz VLGOFDQPHNSOSJ-JTQLQIEISA-N 0 0 225.292 0.864 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCc1ccco1 ZINC000062620356 641065393 /nfs/dbraw/zinc/06/53/93/641065393.db2.gz WTYPZZNRNHTMNT-QMMMGPOBSA-N 0 0 224.216 0.346 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H]1COC(=O)N1C ZINC000062618268 641065854 /nfs/dbraw/zinc/06/58/54/641065854.db2.gz CZGXEEGUKYLTLQ-RQJHMYQMSA-N 0 0 200.238 0.352 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)N1CCCCCC1 ZINC000062634776 641066475 /nfs/dbraw/zinc/06/64/75/641066475.db2.gz AUAYLBDGAIZMGB-SECBINFHSA-N 0 0 226.276 0.840 10 0 BCAERN COC(=O)c1ccc(NC2CC(OC)C2)nn1 ZINC000230601730 641070839 /nfs/dbraw/zinc/07/08/39/641070839.db2.gz GCXQACRGGVQOIP-UHFFFAOYSA-N 0 0 237.259 0.853 10 0 BCAERN CCOC(=O)CCC(=O)NC1CC(OC)C1 ZINC000230628785 641073576 /nfs/dbraw/zinc/07/35/76/641073576.db2.gz BBRJFSJHDWJBRG-UHFFFAOYSA-N 0 0 229.276 0.623 10 0 BCAERN COC1CC(NC(=O)COC(C)C)C1 ZINC000230629435 641074616 /nfs/dbraw/zinc/07/46/16/641074616.db2.gz GTACEESNHKQDMC-UHFFFAOYSA-N 0 0 201.266 0.705 10 0 BCAERN COC1CC(NC(=S)NC2CC2)C1 ZINC000230688316 641086928 /nfs/dbraw/zinc/08/69/28/641086928.db2.gz HFFSZKWJXVJXKL-UHFFFAOYSA-N 0 0 200.307 0.790 10 0 BCAERN Cn1ncc(N)c1C(=O)NCC[C@@H]1CCCO1 ZINC000087872502 641111400 /nfs/dbraw/zinc/11/14/00/641111400.db2.gz CMRYWVKGHJMZSV-QMMMGPOBSA-N 0 0 238.291 0.301 10 0 BCAERN C[C@H]1CN(Cc2cnc(N)cn2)CCS1 ZINC000231302781 641159959 /nfs/dbraw/zinc/15/99/59/641159959.db2.gz IMWVNBJNTSLEOX-QMMMGPOBSA-N 0 0 224.333 0.996 10 0 BCAERN C[C@@H](O)C1CCN(CN2C[C@@H](C)CC2=O)CC1 ZINC000173359021 641172840 /nfs/dbraw/zinc/17/28/40/641172840.db2.gz KEDKUZIODVOKME-WDEREUQCSA-N 0 0 240.347 0.905 10 0 BCAERN Cc1nc(C)n(CCn2cc(N)cn2)n1 ZINC000050615023 641198038 /nfs/dbraw/zinc/19/80/38/641198038.db2.gz URTWUWMYZDZFNN-UHFFFAOYSA-N 0 0 206.253 0.374 10 0 BCAERN O=C(NCC(F)(F)CO)N1CCCCC1 ZINC000231780535 641203615 /nfs/dbraw/zinc/20/36/15/641203615.db2.gz YVRQMWDAMJBUSU-UHFFFAOYSA-N 0 0 222.235 0.810 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1ccc(N)cn1 ZINC000088137599 641317950 /nfs/dbraw/zinc/31/79/50/641317950.db2.gz OSTGHPVXVSVPGO-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN O=C(OCc1ccsc1)[C@H]1CNC(=O)C1 ZINC000174634293 641337545 /nfs/dbraw/zinc/33/75/45/641337545.db2.gz LQTZJQLIEGXDJR-MRVPVSSYSA-N 0 0 225.269 0.927 10 0 BCAERN C[NH2+][C@@H](Cn1cc(C(C)C)cn1)C(=O)[O-] ZINC000402122019 641379696 /nfs/dbraw/zinc/37/96/96/641379696.db2.gz LKESHHUZQVLTAR-VIFPVBQESA-N 0 0 211.265 0.679 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC(=O)OCC2CC2)O1 ZINC000151572177 641419034 /nfs/dbraw/zinc/41/90/34/641419034.db2.gz USEPGRROZBGGTG-WCBMZHEXSA-N 0 0 241.287 0.623 10 0 BCAERN CCS(=O)(=O)CCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000152047020 641511519 /nfs/dbraw/zinc/51/15/19/641511519.db2.gz IIZPIVIYEHYTBI-IUCAKERBSA-N 0 0 249.332 0.105 10 0 BCAERN [NH3+][C@@H](C(=O)NC[C@@H]1CCC[C@H]1O)c1ccccc1 ZINC000089169799 641511900 /nfs/dbraw/zinc/51/19/00/641511900.db2.gz MZZITIYTNPEZOE-YNEHKIRRSA-N 0 0 248.326 0.964 10 0 BCAERN COC(=O)C1(C(=O)O[C@H](C)[C@@H]2CCOC2)CC1 ZINC000156095269 641593714 /nfs/dbraw/zinc/59/37/14/641593714.db2.gz IPMIDYRWGSSSGG-RKDXNWHRSA-N 0 0 242.271 0.908 10 0 BCAERN CC[NH2+][C@@](C)(CCCn1cncn1)C(=O)[O-] ZINC000045435777 641612893 /nfs/dbraw/zinc/61/28/93/641612893.db2.gz HDAPXOBRRJISBE-JTQLQIEISA-N 0 0 226.280 0.511 10 0 BCAERN CCOC(=O)[C@](C)(CCn1cccn1)NC ZINC000045435214 641613033 /nfs/dbraw/zinc/61/30/33/641613033.db2.gz NEIGMBNFOCWAOI-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN C[C@@](CCn1cccn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435184 641613060 /nfs/dbraw/zinc/61/30/60/641613060.db2.gz ILDSRVYAQMDNKI-NSHDSACASA-N 0 0 223.276 0.869 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OC1CCOCC1 ZINC000158457471 641635678 /nfs/dbraw/zinc/63/56/78/641635678.db2.gz MBUXZVBOGJZADI-IUCAKERBSA-N 0 0 228.244 0.518 10 0 BCAERN OC[C@H]1COCCN1Cc1cccnc1Cl ZINC000159037590 641661992 /nfs/dbraw/zinc/66/19/92/641661992.db2.gz ZVUWKVVIPBYFII-JTQLQIEISA-N 0 0 242.706 0.928 10 0 BCAERN CCOC(CN1CCOC[C@@H]1CO)OCC ZINC000159124029 641665282 /nfs/dbraw/zinc/66/52/82/641665282.db2.gz GUBKAXXRPGLCNG-JTQLQIEISA-N 0 0 233.308 0.079 10 0 BCAERN CCCCOC(=O)CN1CCOC[C@@H]1CO ZINC000159112075 641666380 /nfs/dbraw/zinc/66/63/80/641666380.db2.gz BKJWRYITAZIZSP-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN O=C(CC(F)(F)F)N1CCOC[C@@H]1CO ZINC000159152239 641667774 /nfs/dbraw/zinc/66/77/74/641667774.db2.gz LEPBHNFOWSAWOK-LURJTMIESA-N 0 0 227.182 0.159 10 0 BCAERN Cc1occc1C(=O)N1CCOC[C@H]1CO ZINC000159149232 641667940 /nfs/dbraw/zinc/66/79/40/641667940.db2.gz QEWBUYBIBMZGAB-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN O=C(CCC(F)(F)F)N1CCOC[C@H]1CO ZINC000159144976 641668101 /nfs/dbraw/zinc/66/81/01/641668101.db2.gz CYQKWRHSWWJQFT-SSDOTTSWSA-N 0 0 241.209 0.549 10 0 BCAERN CC(C)CCC(=O)N1CCOC[C@H]1CO ZINC000159168827 641669964 /nfs/dbraw/zinc/66/99/64/641669964.db2.gz QRJSKEJEIKVJNZ-SNVBAGLBSA-N 0 0 215.293 0.642 10 0 BCAERN Cc1ccoc1C(=O)N1CCOC[C@@H]1CO ZINC000159178223 641670064 /nfs/dbraw/zinc/67/00/64/641670064.db2.gz QXAGLDBXHKWSAH-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN Cc1ccsc1C(=O)N1CCOC[C@@H]1CO ZINC000159174227 641670294 /nfs/dbraw/zinc/67/02/94/641670294.db2.gz ATOFJKSXDDFUTN-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN O=C([C@H]1CC=CCC1)N1CCOC[C@H]1CO ZINC000159162717 641670591 /nfs/dbraw/zinc/67/05/91/641670591.db2.gz WTHUBGRHRWHCQE-WDEREUQCSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(c1ccoc1)N1CCOC[C@@H]1CO ZINC000159169225 641670626 /nfs/dbraw/zinc/67/06/26/641670626.db2.gz HIYQFKPXMJZAFZ-VIFPVBQESA-N 0 0 211.217 0.113 10 0 BCAERN CCn1cncc1CN1CCOC[C@@H]1CO ZINC000159288725 641675229 /nfs/dbraw/zinc/67/52/29/641675229.db2.gz NYXBOLQKGIEEGV-NSHDSACASA-N 0 0 225.292 0.096 10 0 BCAERN CCOC(=O)NCCC(=O)N[C@H]1C[C@@H]1C ZINC000075520954 641760724 /nfs/dbraw/zinc/76/07/24/641760724.db2.gz JANRUKRTDLFSHM-YUMQZZPRSA-N 0 0 214.265 0.647 10 0 BCAERN Cc1n[nH]nc1C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000188790410 641768643 /nfs/dbraw/zinc/76/86/43/641768643.db2.gz RBFMKFMLBBPWAN-SNVBAGLBSA-N 0 0 249.318 0.423 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)N1CCC2(CC1)OCCO2 ZINC000075980866 641784095 /nfs/dbraw/zinc/78/40/95/641784095.db2.gz AGLYKZBVVOYPRK-ZJUUUORDSA-N 0 0 240.303 0.943 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)N1CCC2(CC1)OCCO2 ZINC000075980872 641784336 /nfs/dbraw/zinc/78/43/36/641784336.db2.gz AGLYKZBVVOYPRK-VHSXEESVSA-N 0 0 240.303 0.943 10 0 BCAERN COC(=O)N[C@@H](C(=O)NC[C@H](C)OC)C(C)C ZINC000189142697 641791997 /nfs/dbraw/zinc/79/19/97/641791997.db2.gz KGXFISPLKYYYJH-DTWKUNHWSA-N 0 0 246.307 0.518 10 0 BCAERN CCOCCONC(=O)[C@@H]1CCCO[C@@H]1C ZINC000190379471 641860464 /nfs/dbraw/zinc/86/04/64/641860464.db2.gz YXDQHKFOEKYGBX-NXEZZACHSA-N 0 0 231.292 0.886 10 0 BCAERN CC1(C)CC[C@@H](COC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000190645098 641878188 /nfs/dbraw/zinc/87/81/88/641878188.db2.gz RVWZKUNPFWYFIS-IUCAKERBSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NNC(=O)N(C)C ZINC000190652459 641878998 /nfs/dbraw/zinc/87/89/98/641878998.db2.gz MEXHARCWVZTVQG-YUMQZZPRSA-N 0 0 229.280 0.104 10 0 BCAERN Cc1cn(C)nc1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000723446379 711511348 /nfs/dbraw/zinc/51/13/48/711511348.db2.gz WQONFLLOYDYWNH-SCZZXKLOSA-N 0 0 237.303 0.429 10 0 BCAERN C[C@@H]1CN(C(=O)NC2CCOCC2)C[C@H]1CO ZINC000191380105 641917219 /nfs/dbraw/zinc/91/72/19/641917219.db2.gz NXBIFVXPZAMOFU-ZJUUUORDSA-N 0 0 242.319 0.435 10 0 BCAERN COC(C)(C)CCOC(=O)[C@H]1CNC(=O)C1 ZINC000191439415 641919055 /nfs/dbraw/zinc/91/90/55/641919055.db2.gz UIONTJMGQWNDSW-MRVPVSSYSA-N 0 0 229.276 0.481 10 0 BCAERN COC(=O)COC(=O)[C@@H]1CCCO[C@H]1C ZINC000192105508 641962433 /nfs/dbraw/zinc/96/24/33/641962433.db2.gz MMCGGHARXMXCBP-JGVFFNPUSA-N 0 0 216.233 0.518 10 0 BCAERN CC(C)[C@H](C)NS(=O)(=O)c1cnc(N)nc1 ZINC000050650877 642311489 /nfs/dbraw/zinc/31/14/89/642311489.db2.gz FSPWEWLEHWTFFJ-ZETCQYMHSA-N 0 0 244.320 0.382 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCSC ZINC000174880305 642329297 /nfs/dbraw/zinc/32/92/97/642329297.db2.gz OLDUKLUZVYGPOX-RNFRBKRXSA-N 0 0 218.274 0.702 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCSC ZINC000174880320 642329507 /nfs/dbraw/zinc/32/95/07/642329507.db2.gz OLDUKLUZVYGPOX-NKWVEPMBSA-N 0 0 218.274 0.702 10 0 BCAERN NS(=O)(=O)c1cc(C(F)F)ccn1 ZINC000238614903 642358554 /nfs/dbraw/zinc/35/85/54/642358554.db2.gz BGDGRCYHHUJGKW-UHFFFAOYSA-N 0 0 208.189 0.667 10 0 BCAERN C[C@@H]1CN(CCN2CCOC2=O)C[C@@H](C)O1 ZINC000253602722 642664755 /nfs/dbraw/zinc/66/47/55/642664755.db2.gz DYXRIHUCIAMAJA-NXEZZACHSA-N 0 0 228.292 0.548 10 0 BCAERN CCOCC(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000175289238 642671150 /nfs/dbraw/zinc/67/11/50/642671150.db2.gz SFPZSWKWWGRXDO-IUCAKERBSA-N 0 0 202.250 0.991 10 0 BCAERN CCOCC(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175289221 642671190 /nfs/dbraw/zinc/67/11/90/642671190.db2.gz SFPZSWKWWGRXDO-RKDXNWHRSA-N 0 0 202.250 0.991 10 0 BCAERN CC[C@@H](CO)NC(=O)[C@H]1CCO[C@H]1CC ZINC000233873171 642705413 /nfs/dbraw/zinc/70/54/13/642705413.db2.gz QSMWSHOOMVYREF-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@H](O)C1 ZINC000233935612 642710282 /nfs/dbraw/zinc/71/02/82/642710282.db2.gz SKFGNIWFMRMTKG-GUBZILKMSA-N 0 0 213.277 0.395 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](O)C1 ZINC000233933242 642710481 /nfs/dbraw/zinc/71/04/81/642710481.db2.gz OFGLBPAEFOXAGB-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1cc(C)n(C[C@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000068943109 642812126 /nfs/dbraw/zinc/81/21/26/642812126.db2.gz AUYIMISJXAHQMS-LLVKDONJSA-N 0 0 223.276 0.692 10 0 BCAERN CN[C@@](Cn1cccn1)(C(=O)OC)C1CC1 ZINC000068943141 642812420 /nfs/dbraw/zinc/81/24/20/642812420.db2.gz QWKBIHKDDGIOCW-LLVKDONJSA-N 0 0 223.276 0.424 10 0 BCAERN Cc1nonc1CN[C@@H]1CCCC[C@H]1O ZINC000069795175 642906376 /nfs/dbraw/zinc/90/63/76/642906376.db2.gz BVGQPMAOGLMOEL-PSASIEDQSA-N 0 0 211.265 0.771 10 0 BCAERN CCCc1nccn1C[C@H](NC)C(=O)OC ZINC000069964597 642945091 /nfs/dbraw/zinc/94/50/91/642945091.db2.gz XEGVVBVDWNFLBT-VIFPVBQESA-N 0 0 225.292 0.597 10 0 BCAERN C[NH2+][C@@H](Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019376 642955794 /nfs/dbraw/zinc/95/57/94/642955794.db2.gz ZKHXYQLQMBHUPG-LURJTMIESA-N 0 0 237.181 0.575 10 0 BCAERN O=C(NCC1(CO)CCC1)N1CCOCC1 ZINC000182454401 643020520 /nfs/dbraw/zinc/02/05/20/643020520.db2.gz LKWRORGELUTOBV-UHFFFAOYSA-N 0 0 228.292 0.191 10 0 BCAERN COC(=O)[C@@](N)(Cn1ccc(C)n1)C1CC1 ZINC000070686278 643059120 /nfs/dbraw/zinc/05/91/20/643059120.db2.gz UPWVTCODTQUKSH-LLVKDONJSA-N 0 0 223.276 0.472 10 0 BCAERN Cc1ccnn1CC[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000070687120 643060542 /nfs/dbraw/zinc/06/05/42/643060542.db2.gz FNFCVWNSCLFRAU-JTQLQIEISA-N 0 0 223.276 0.787 10 0 BCAERN CCN[C@@H](Cn1nccc1C)C(=O)OCC ZINC000070687106 643060686 /nfs/dbraw/zinc/06/06/86/643060686.db2.gz SSGYPYVLNUBLJP-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1nccc1C)NC ZINC000070687019 643060973 /nfs/dbraw/zinc/06/09/73/643060973.db2.gz OCSOCVJDKPTIOZ-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@@H](Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704424 643062003 /nfs/dbraw/zinc/06/20/03/643062003.db2.gz YBRZVLUYKPQIBS-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CN[C@H](CCn1ncc(Cl)c1C)C(=O)OC ZINC000070704645 643065522 /nfs/dbraw/zinc/06/55/22/643065522.db2.gz QFEOUYHINJGVNB-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN CCc1cc2n(n1)C(=O)C1(CC1)C(=O)N2 ZINC000711941383 643080190 /nfs/dbraw/zinc/08/01/90/643080190.db2.gz NUFZGDIDFNRUAC-UHFFFAOYSA-N 0 0 205.217 0.818 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@H]1CCCOC1 ZINC000071023357 643094962 /nfs/dbraw/zinc/09/49/62/643094962.db2.gz JRPKYWFTKMCEES-ZETCQYMHSA-N 0 0 241.316 0.943 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CSCN1)[C@@H]1CCCO1 ZINC000035734988 643114978 /nfs/dbraw/zinc/11/49/78/643114978.db2.gz LFSXNULPPSOLGP-CIUDSAMLSA-N 0 0 230.333 0.333 10 0 BCAERN C[C@@H](C(=O)N1CCCCCC1)S(N)(=O)=O ZINC000157460361 643182448 /nfs/dbraw/zinc/18/24/48/643182448.db2.gz HSALFFBZYQFFFG-QMMMGPOBSA-N 0 0 234.321 0.066 10 0 BCAERN COCCC(=O)c1nc(CO)cs1 ZINC000757121371 643237677 /nfs/dbraw/zinc/23/76/77/643237677.db2.gz ASJHFMNGAWFNBP-UHFFFAOYSA-N 0 0 201.247 0.855 10 0 BCAERN COCC(=O)c1nc(C)c(CCO)s1 ZINC000757121988 643239010 /nfs/dbraw/zinc/23/90/10/643239010.db2.gz DATQMRPXPKPWFU-UHFFFAOYSA-N 0 0 215.274 0.815 10 0 BCAERN OCCCCNc1cnn(CCOCCO)c1 ZINC000757136786 643282936 /nfs/dbraw/zinc/28/29/36/643282936.db2.gz SBTQJRVWVUWDQN-UHFFFAOYSA-N 0 0 243.307 0.076 10 0 BCAERN CCC(C)(C)C(=O)CN1CC[C@H]1C(N)=O ZINC000757142153 643301309 /nfs/dbraw/zinc/30/13/09/643301309.db2.gz GUQKAZDCFTWDDJ-QMMMGPOBSA-N 0 0 212.293 0.551 10 0 BCAERN COC[C@@H](C)C(=O)O[C@H](C)CC(=O)OC ZINC000185419714 643306693 /nfs/dbraw/zinc/30/66/93/643306693.db2.gz UJKYHUJXILAVRG-HTQZYQBOSA-N 0 0 218.249 0.764 10 0 BCAERN Cc1ncc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])s1 ZINC000082372660 643306909 /nfs/dbraw/zinc/30/69/09/643306909.db2.gz LGHYAUNVJDAMSE-NKWVEPMBSA-N 0 0 212.274 0.839 10 0 BCAERN CC1(C)C[C@@]2(CO1)NC1(COC1)CCO2 ZINC000757143534 643309170 /nfs/dbraw/zinc/30/91/70/643309170.db2.gz DKFXMFRVUBZDBP-LLVKDONJSA-N 0 0 213.277 0.661 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)C1SCCS1 ZINC000306403855 643323874 /nfs/dbraw/zinc/32/38/74/643323874.db2.gz TYVDPSFMAWAFBD-NTSWFWBYSA-N 0 0 219.331 0.290 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCC1(C)OCCO1 ZINC000185607369 643343244 /nfs/dbraw/zinc/34/32/44/643343244.db2.gz LIMHICTVPBDEDH-DTWKUNHWSA-N 0 0 228.292 0.847 10 0 BCAERN COCCS(=O)(=O)N1CCC[C@H](C(C)=O)C1 ZINC000082645380 643362859 /nfs/dbraw/zinc/36/28/59/643362859.db2.gz XBAYOZYPNHKELX-JTQLQIEISA-N 0 0 249.332 0.264 10 0 BCAERN CCC[C@@H]([NH2+]C[C@H](O)C(F)(F)F)C(=O)[O-] ZINC000082681305 643366582 /nfs/dbraw/zinc/36/65/82/643366582.db2.gz SSIFDPGZSXIQPT-RITPCOANSA-N 0 0 229.198 0.753 10 0 BCAERN OC[C@@H](O)CSCc1cnc2ccccn12 ZINC000179904521 643399869 /nfs/dbraw/zinc/39/98/69/643399869.db2.gz OWJWWGAVYNDAAD-SNVBAGLBSA-N 0 0 238.312 0.921 10 0 BCAERN CC(F)(F)C(=O)NC[C@H]1CCC[C@H]1O ZINC000307105046 643408430 /nfs/dbraw/zinc/40/84/30/643408430.db2.gz BPEGVVQIXFMYEX-RNFRBKRXSA-N 0 0 207.220 0.919 10 0 BCAERN C[C@]1(CNC(=O)n2ccnc2)CCOC1 ZINC000307125175 643411615 /nfs/dbraw/zinc/41/16/15/643411615.db2.gz TVESADVDNWNVKU-SNVBAGLBSA-N 0 0 209.249 0.867 10 0 BCAERN NC(=O)[C@H]([NH3+])Cc1cc(Br)cs1 ZINC000083144733 643417013 /nfs/dbraw/zinc/41/70/13/643417013.db2.gz GSAQAHAFLBMVGU-ZCFIWIBFSA-N 0 0 249.133 0.866 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)CCO ZINC000234072863 643423656 /nfs/dbraw/zinc/42/36/56/643423656.db2.gz GLWOQHIAAZMNIR-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000177279078 643430171 /nfs/dbraw/zinc/43/01/71/643430171.db2.gz FSJZJWXEGGXYPF-IONNQARKSA-N 0 0 211.261 0.854 10 0 BCAERN CC(Cl)(Cl)C(=O)O[C@H]1CNC(=O)C1 ZINC000307283683 643433106 /nfs/dbraw/zinc/43/31/06/643433106.db2.gz ILWJTLSHIXDUGR-SCSAIBSYSA-N 0 0 226.059 0.612 10 0 BCAERN CCOC(=O)[C@@](N)(Cn1cccn1)C1CC1 ZINC000068943151 643433454 /nfs/dbraw/zinc/43/34/54/643433454.db2.gz PMVQMLHVTUCIBY-LLVKDONJSA-N 0 0 223.276 0.554 10 0 BCAERN Cc1nc(C)n(C[C@@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000068943258 643433486 /nfs/dbraw/zinc/43/34/86/643433486.db2.gz FQQZMSSMIFIMAM-JTQLQIEISA-N 0 0 224.264 0.087 10 0 BCAERN CCCOC(=O)[C@H](C)SC[C@H](O)CO ZINC000177407417 643436797 /nfs/dbraw/zinc/43/67/97/643436797.db2.gz CJPURHSTIOIMSL-JGVFFNPUSA-N 0 0 222.306 0.415 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCOCC1 ZINC000234082138 643451614 /nfs/dbraw/zinc/45/16/14/643451614.db2.gz HYPXNKANAOITAA-VHSXEESVSA-N 0 0 213.277 0.660 10 0 BCAERN CCCc1nccn1CC[C@@H]([NH2+]C)C(=O)[O-] ZINC000069964613 643451889 /nfs/dbraw/zinc/45/18/89/643451889.db2.gz SNUWVUZTPIJQPE-SECBINFHSA-N 0 0 225.292 0.898 10 0 BCAERN CC[C@](CCCn1cncn1)([NH2+]C)C(=O)[O-] ZINC000234083690 643452182 /nfs/dbraw/zinc/45/21/82/643452182.db2.gz LPPPJWCFZXTAIF-SNVBAGLBSA-N 0 0 226.280 0.511 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CSC(=O)N2)CCS1 ZINC000073385624 643453086 /nfs/dbraw/zinc/45/30/86/643453086.db2.gz VWYOUKYYGUALDH-NKWVEPMBSA-N 0 0 246.357 0.775 10 0 BCAERN COC(=O)[C@@](N)(Cn1nccc1C)C1CC1 ZINC000070686754 643466277 /nfs/dbraw/zinc/46/62/77/643466277.db2.gz ULTSONIEZILSLY-LLVKDONJSA-N 0 0 223.276 0.472 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC1(CO)CC1 ZINC000234088936 643469486 /nfs/dbraw/zinc/46/94/86/643469486.db2.gz TYBVXVCFZCNZDP-VHSXEESVSA-N 0 0 227.304 0.690 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(=O)OC ZINC000234087757 643470239 /nfs/dbraw/zinc/47/02/39/643470239.db2.gz NZHJXXKWGOPKRO-JGVFFNPUSA-N 0 0 215.249 0.091 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1ncc[nH]1 ZINC000234094578 643470500 /nfs/dbraw/zinc/47/05/00/643470500.db2.gz XACAOQVWLJXUGH-DTWKUNHWSA-N 0 0 223.276 0.841 10 0 BCAERN Cc1c(N)n(C)nc1-c1ccc(=O)[nH]c1 ZINC000235727903 643472945 /nfs/dbraw/zinc/47/29/45/643472945.db2.gz DMJCXTMHVVHGLF-UHFFFAOYSA-N 0 0 204.233 0.666 10 0 BCAERN CC(C)Cc1noc([C@H]2COCCN2)n1 ZINC000082953330 643528036 /nfs/dbraw/zinc/52/80/36/643528036.db2.gz YGPRTZBJYBHKOE-MRVPVSSYSA-N 0 0 211.265 0.929 10 0 BCAERN CN[C@](C)(Cn1cc(Cl)cn1)C(=O)OC ZINC000045436837 643556448 /nfs/dbraw/zinc/55/64/48/643556448.db2.gz UMLJXJJNFNGWMA-SECBINFHSA-N 0 0 231.683 0.688 10 0 BCAERN C[C@@H](NC(=O)CC[C@@H]1CCOC1)[C@H](C)O ZINC000346381180 643557301 /nfs/dbraw/zinc/55/73/01/643557301.db2.gz DCAKYVGMTLGPQZ-KXUCPTDWSA-N 0 0 215.293 0.689 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000346405706 643560196 /nfs/dbraw/zinc/56/01/96/643560196.db2.gz YIEZTBSVPRMNRW-BQBZGAKWSA-N 0 0 224.260 0.716 10 0 BCAERN CCc1ncnc(N2CCOC[C@H]2CO)c1F ZINC000234178754 643561157 /nfs/dbraw/zinc/56/11/57/643561157.db2.gz BQWSORCISNKVKV-MRVPVSSYSA-N 0 0 241.266 0.376 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)COc1ccccc1O ZINC000346426909 643564405 /nfs/dbraw/zinc/56/44/05/643564405.db2.gz CLITYBITZUFHQI-IUCAKERBSA-N 0 0 239.271 0.657 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N[C@H](C)[C@@H](C)O ZINC000346450719 643570467 /nfs/dbraw/zinc/57/04/67/643570467.db2.gz JKSOZZTUEDZZNC-HZGVNTEJSA-N 0 0 225.292 0.455 10 0 BCAERN NC(=O)c1nn([C@@H]2CCSC2)cc1N ZINC000405274494 643592941 /nfs/dbraw/zinc/59/29/41/643592941.db2.gz QRELHGWNXQLEOR-RXMQYKEDSA-N 0 0 212.278 0.242 10 0 BCAERN Nc1nc2n(n1)[C@@H](c1ccncc1)CCN2 ZINC000236400462 643663956 /nfs/dbraw/zinc/66/39/56/643663956.db2.gz ISYNDDGHQFKWHS-MRVPVSSYSA-N 0 0 216.248 0.660 10 0 BCAERN Nc1nc2n(n1)[C@@H]([C@H]1CCOC1)CCN2 ZINC000236400335 643664064 /nfs/dbraw/zinc/66/40/64/643664064.db2.gz CZRJGSNJIWPLQR-NKWVEPMBSA-N 0 0 209.253 0.254 10 0 BCAERN Nc1nc2n(n1)[C@H](c1cccnc1)CCN2 ZINC000236400215 643664748 /nfs/dbraw/zinc/66/47/48/643664748.db2.gz OTTDGBZTWDQSSE-QMMMGPOBSA-N 0 0 216.248 0.660 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1CCC(C)=O ZINC000186371419 643686649 /nfs/dbraw/zinc/68/66/49/643686649.db2.gz DVSOKZAWYZSIFU-LLVKDONJSA-N 0 0 213.277 0.993 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)[N-]O[C@@H]1CCCCO1 ZINC000236978019 643697855 /nfs/dbraw/zinc/69/78/55/643697855.db2.gz CJGTWJVXZCXSAR-RKDXNWHRSA-N 0 0 216.281 0.688 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)N1CCOCC1 ZINC000085696631 643769088 /nfs/dbraw/zinc/76/90/88/643769088.db2.gz WSNULNWDMZDMSR-NXEZZACHSA-N 0 0 228.292 0.189 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H]1CCn1cccn1 ZINC000086547940 644148316 /nfs/dbraw/zinc/14/83/16/644148316.db2.gz XDULUBSWMIFHNR-KOLCDFICSA-N 0 0 223.276 0.855 10 0 BCAERN CCOC(=O)[C@@H](C)NCc1cnn(C)c1C ZINC000086552017 644148766 /nfs/dbraw/zinc/14/87/66/644148766.db2.gz HYKXMRRVZVQDFZ-MRVPVSSYSA-N 0 0 225.292 0.770 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1cccn1 ZINC000086547938 644148774 /nfs/dbraw/zinc/14/87/74/644148774.db2.gz XDULUBSWMIFHNR-MWLCHTKSSA-N 0 0 223.276 0.855 10 0 BCAERN Cn1cc([C@H]2CC[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000074155937 644272775 /nfs/dbraw/zinc/27/27/75/644272775.db2.gz OXFYKMWTSSONGN-BDAKNGLRSA-N 0 0 209.249 0.198 10 0 BCAERN Cn1cc([C@H]2C[C@@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000074155926 644273718 /nfs/dbraw/zinc/27/37/18/644273718.db2.gz COUOYPUGZZPXHG-IONNQARKSA-N 0 0 209.249 0.545 10 0 BCAERN COc1cccc(COC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000194763796 644344109 /nfs/dbraw/zinc/34/41/09/644344109.db2.gz JSDMRHYKRUGDFE-JTQLQIEISA-N 0 0 249.266 0.875 10 0 BCAERN COc1ccc(COC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000194763618 644344953 /nfs/dbraw/zinc/34/49/53/644344953.db2.gz GPRVVJFHPYYGGV-SNVBAGLBSA-N 0 0 249.266 0.875 10 0 BCAERN CO[C@@H](C)CC(=O)NC[C@@H](C)N1CCOCC1 ZINC000195434114 644387666 /nfs/dbraw/zinc/38/76/66/644387666.db2.gz VYWSCILBZTWXMF-MNOVXSKESA-N 0 0 244.335 0.248 10 0 BCAERN COCCC(=O)N[C@@H]1CC[C@]2(CO)C[C@H]12 ZINC000685946229 644518182 /nfs/dbraw/zinc/51/81/82/644518182.db2.gz GGLHNCGTIMUTTC-FXPVBKGRSA-N 0 0 213.277 0.300 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@]1(C)CCCO1 ZINC000246587604 644596885 /nfs/dbraw/zinc/59/68/85/644596885.db2.gz PHEBGRZTOTUROC-LNLATYFQSA-N 0 0 242.271 0.908 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC[C@@H](C)OC ZINC000246664677 644600591 /nfs/dbraw/zinc/60/05/91/644600591.db2.gz XYACOCTUVWJEGB-IWSPIJDZSA-N 0 0 230.260 0.764 10 0 BCAERN O=C(OCCC(F)(F)F)[C@H]1CNC(=O)C1 ZINC000091891277 644643288 /nfs/dbraw/zinc/64/32/88/644643288.db2.gz YNCLFYVOAYTZHO-RXMQYKEDSA-N 0 0 225.166 0.618 10 0 BCAERN COCCCC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094818918 644730566 /nfs/dbraw/zinc/73/05/66/644730566.db2.gz ZJLBMWNCZVTDQI-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cn[nH]c2)C[C@H]1C ZINC000094853894 644731116 /nfs/dbraw/zinc/73/11/16/644731116.db2.gz ZNOUDEDNVSLYMP-APPZFPTMSA-N 0 0 237.259 0.291 10 0 BCAERN CCOC(=O)CN1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094996950 644734413 /nfs/dbraw/zinc/73/44/13/644734413.db2.gz IZVWWSVKQMWIGZ-DTWKUNHWSA-N 0 0 229.276 0.290 10 0 BCAERN CN(C[C@@H]1CCC[N@@H+]1C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000252579579 644868956 /nfs/dbraw/zinc/86/89/56/644868956.db2.gz OBYQECQWVDNTTG-GUBZILKMSA-N 0 0 240.303 0.260 10 0 BCAERN COc1cc(C(=O)OCc2nccn2C)on1 ZINC000097143659 644874083 /nfs/dbraw/zinc/87/40/83/644874083.db2.gz BDQWEDKIPIQSAF-UHFFFAOYSA-N 0 0 237.215 0.774 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCOC[C@@H]1CO ZINC000253076835 644934289 /nfs/dbraw/zinc/93/42/89/644934289.db2.gz ROULZBUBEZDJCA-VLEAKVRGSA-N 0 0 225.288 0.252 10 0 BCAERN COC(=O)NC(C)(C)C(=O)N[C@@H]1C[C@@H]1C ZINC000104406358 645220070 /nfs/dbraw/zinc/22/00/70/645220070.db2.gz JCIWTKGIQTWHEG-NKWVEPMBSA-N 0 0 214.265 0.646 10 0 BCAERN O=C1NCCc2nn(-c3cccnc3)cc21 ZINC000885764506 645677482 /nfs/dbraw/zinc/67/74/82/645677482.db2.gz YWLYHPXGWFVBRO-UHFFFAOYSA-N 0 0 214.228 0.553 10 0 BCAERN Cn1nc(N)cc1C(=O)NCC[C@@H]1CCCO1 ZINC000725160919 711658462 /nfs/dbraw/zinc/65/84/62/711658462.db2.gz RRVXBDPUKAKXFF-QMMMGPOBSA-N 0 0 238.291 0.301 10 0 BCAERN C[C@H]1CCC(=O)CN1CC[S@@](C)=O ZINC000725619224 711667076 /nfs/dbraw/zinc/66/70/76/711667076.db2.gz ONBPUSLGKUXMNR-ISVAXAHUSA-N 0 0 203.307 0.418 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@@H]1CNC(=O)O1 ZINC000725649208 711668373 /nfs/dbraw/zinc/66/83/73/711668373.db2.gz UUAFMQGJQRCGGO-APPZFPTMSA-N 0 0 212.249 0.148 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)OCCn1cncn1 ZINC000192107282 711707977 /nfs/dbraw/zinc/70/79/77/711707977.db2.gz BGCVZUXROAOTCH-UWVGGRQHSA-N 0 0 239.275 0.636 10 0 BCAERN CCOc1nccnc1N[C@H]1CNOC1 ZINC000722499540 711759873 /nfs/dbraw/zinc/75/98/73/711759873.db2.gz BPEIVJJQPFGXRJ-ZETCQYMHSA-N 0 0 210.237 0.191 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@@H]1CNC(=O)O1 ZINC000725649209 711758866 /nfs/dbraw/zinc/75/88/66/711758866.db2.gz UUAFMQGJQRCGGO-CBAPKCEASA-N 0 0 212.249 0.148 10 0 BCAERN Clc1cncnc1N[C@H]1CNOC1 ZINC000722485507 711759421 /nfs/dbraw/zinc/75/94/21/711759421.db2.gz GJTZFWABSLBSOK-YFKPBYRVSA-N 0 0 200.629 0.445 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)n1ccnc1 ZINC000228775042 711836436 /nfs/dbraw/zinc/83/64/36/711836436.db2.gz BLWWJRGUVDCEKP-QMMMGPOBSA-N 0 0 224.264 0.165 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ccc(Cl)nn1 ZINC000706770846 711925256 /nfs/dbraw/zinc/92/52/56/711925256.db2.gz VXLMWALRYMGKCM-RQJHMYQMSA-N 0 0 229.667 0.692 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)NCC2CC2)C[C@H]1C ZINC000700973470 712010986 /nfs/dbraw/zinc/01/09/86/712010986.db2.gz KCLHNDMLMBLZOR-SCZZXKLOSA-N 0 0 240.303 0.847 10 0 BCAERN CC/C=C(/C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706729107 712153030 /nfs/dbraw/zinc/15/30/30/712153030.db2.gz NDHKJBAXDSYXIO-LTAOASPFSA-N 0 0 213.277 0.609 10 0 BCAERN CC(C)OC(=O)N1CCNC(=O)C[C@@H]1C ZINC000707347467 712168206 /nfs/dbraw/zinc/16/82/06/712168206.db2.gz RQEQMRQYOWPEMR-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN CN(C[C@H]1CCC[C@@H]1O)C(=O)n1ccnc1 ZINC000708394110 712191786 /nfs/dbraw/zinc/19/17/86/712191786.db2.gz ZOBZNEFFODEJPF-ZJUUUORDSA-N 0 0 223.276 0.944 10 0 BCAERN Cc1nc(N2C[C@@H](C)[C@H](CO)C2)cc(=O)[nH]1 ZINC000709632023 712225740 /nfs/dbraw/zinc/22/57/40/712225740.db2.gz ZGBKGWLPBYBCKP-APPZFPTMSA-N 0 0 223.276 0.555 10 0 BCAERN OC[C@H]1COCCN1CCCOC(F)(F)F ZINC000713428688 712459663 /nfs/dbraw/zinc/45/96/63/712459663.db2.gz VJFQPQSWULQQKR-QMMMGPOBSA-N 0 0 243.225 0.606 10 0 BCAERN COCC1CC(NC(=O)c2cn[nH]c2)C1 ZINC000714012887 712477216 /nfs/dbraw/zinc/47/72/16/712477216.db2.gz CZVHOMOSUDXIEU-UHFFFAOYSA-N 0 0 209.249 0.565 10 0 BCAERN COC(=O)[C@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715878437 712538626 /nfs/dbraw/zinc/53/86/26/712538626.db2.gz QVAWUNUFFYGJHI-BQBZGAKWSA-N 0 0 212.253 0.027 10 0 BCAERN CCCNC(=O)[C@@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715901138 712541035 /nfs/dbraw/zinc/54/10/35/712541035.db2.gz JFTKIQLRGLWYLN-DTWKUNHWSA-N 0 0 239.323 0.380 10 0 BCAERN CCC[C@H](CCO)NC(=O)n1ccnc1 ZINC000716952656 712599600 /nfs/dbraw/zinc/59/96/00/712599600.db2.gz BWFPCXFNNBURJC-SECBINFHSA-N 0 0 211.265 0.992 10 0 BCAERN CNc1nc(C(=O)N[C@@H](C)[C@@H](C)O)cs1 ZINC000379965363 712637040 /nfs/dbraw/zinc/63/70/40/712637040.db2.gz YNSCBRUEHNBIQL-NTSWFWBYSA-N 0 0 229.305 0.106 10 0 BCAERN CC(C)c1nccnc1NC[C@@H](O)[C@@H](C)O ZINC000717344860 712649362 /nfs/dbraw/zinc/64/93/62/712649362.db2.gz CDEPAXZAIWGJIW-RKDXNWHRSA-N 0 0 225.292 0.754 10 0 BCAERN C[C@H](O)[C@H](O)CNC(=O)[C@H]1CCC[C@@H]1C ZINC000717410922 712656591 /nfs/dbraw/zinc/65/65/91/712656591.db2.gz BJZRCEKJFOCCMO-AATLWQCWSA-N 0 0 215.293 0.281 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1S(=O)(=O)C1CCC1 ZINC000717742905 712668401 /nfs/dbraw/zinc/66/84/01/712668401.db2.gz AOJQPIJYUVIBLR-WPRPVWTQSA-N 0 0 233.333 0.714 10 0 BCAERN CC(C)(C)[C@H](O)CNS(=O)(=O)C1CCC1 ZINC000717761118 712673669 /nfs/dbraw/zinc/67/36/69/712673669.db2.gz SJOCCGKGLGVLTN-SECBINFHSA-N 0 0 235.349 0.865 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC[C@@H](O)C2)C1 ZINC000718475798 712766562 /nfs/dbraw/zinc/76/65/62/712766562.db2.gz VEAMRZDOAJTVTB-ZDCRXTMVSA-N 0 0 227.304 0.831 10 0 BCAERN OC[C@@H]1CN(CCc2ccns2)CCO1 ZINC000719844121 712825413 /nfs/dbraw/zinc/82/54/13/712825413.db2.gz ALDGNJUHBJCDHH-VIFPVBQESA-N 0 0 228.317 0.379 10 0 BCAERN Cc1conc1CN1CCO[C@@H](CO)C1 ZINC000720357689 712833796 /nfs/dbraw/zinc/83/37/96/712833796.db2.gz SCBUTOQFBGCICG-SECBINFHSA-N 0 0 212.249 0.176 10 0 BCAERN C[C@H](Nc1cnccn1)c1cn(C)nn1 ZINC000720579840 712853850 /nfs/dbraw/zinc/85/38/50/712853850.db2.gz LMPWBFVGWQTFOD-ZETCQYMHSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@H]1CO)[C@@H]1CCCO1 ZINC000720581719 712854043 /nfs/dbraw/zinc/85/40/43/712854043.db2.gz UAFOFISXGYHWMB-AXFHLTTASA-N 0 0 243.303 0.021 10 0 BCAERN CCCCn1nnnc1CNC(C)(C)CO ZINC000381326295 710622440 /nfs/dbraw/zinc/62/24/40/710622440.db2.gz REUVLBKDDPKBPF-UHFFFAOYSA-N 0 0 227.312 0.334 10 0 BCAERN C[C@@H](O)CCNC(=O)CCc1cnc(N)s1 ZINC000721333293 710675487 /nfs/dbraw/zinc/67/54/87/710675487.db2.gz UORBUTFJDDRGDH-SSDOTTSWSA-N 0 0 243.332 0.545 10 0 BCAERN O=C([C@H]1[C@@H]2CCCC[C@@H]21)N1CCOC[C@@H]1CO ZINC000253085196 711456675 /nfs/dbraw/zinc/45/66/75/711456675.db2.gz ZKRLDNYFIUEUTP-NNYUYHANSA-N 0 0 239.315 0.642 10 0 BCAERN O=C([C@H]1[C@@H]2CCCC[C@@H]21)N1CCOC[C@H]1CO ZINC000253085197 711456913 /nfs/dbraw/zinc/45/69/13/711456913.db2.gz ZKRLDNYFIUEUTP-WYUUTHIRSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cccc(F)n1 ZINC000307600943 711485691 /nfs/dbraw/zinc/48/56/91/711485691.db2.gz ROOUBCALXWFOTO-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN Cn1nccc1[C@H]1CCNc2ncnn21 ZINC000236090454 711488905 /nfs/dbraw/zinc/48/89/05/711488905.db2.gz LZMWNCFJXDILPE-MRVPVSSYSA-N 0 0 204.237 0.417 10 0 BCAERN Cn1nccc1[C@H]1CCNc2c(N)cnn21 ZINC000236090240 711488950 /nfs/dbraw/zinc/48/89/50/711488950.db2.gz LSPIEHMIZSSDJY-SECBINFHSA-N 0 0 218.264 0.604 10 0 BCAERN CN1C[C@H](CNc2cc(=O)[nH]cn2)CC1=O ZINC000723368360 711509034 /nfs/dbraw/zinc/50/90/34/711509034.db2.gz JKOOCTZMEJAOBK-ZETCQYMHSA-N 0 0 222.248 0.072 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H]1C[C@H]2COC[C@H]2O1)C(=O)[O-] ZINC000724563012 711592493 /nfs/dbraw/zinc/59/24/93/711592493.db2.gz NKMLHKSISNPHRO-XWLWVQCSSA-N 0 0 243.303 0.633 10 0 BCAERN CC(C)OC(=O)NC[C@H]1C[C@@H]2COC[C@@H]2O1 ZINC000724586116 711595789 /nfs/dbraw/zinc/59/57/89/711595789.db2.gz LWBHGJRFTNPHFE-BBBLOLIVSA-N 0 0 229.276 0.925 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)C[C@@H](N)C(F)F ZINC000724772932 711611024 /nfs/dbraw/zinc/61/10/24/711611024.db2.gz VEPNCYXPMOYOGV-HTQZYQBOSA-N 0 0 236.262 0.606 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)n(C)n2)CCS1 ZINC000725149984 711655784 /nfs/dbraw/zinc/65/57/84/711655784.db2.gz QXQFYFUYASQJIE-ZETCQYMHSA-N 0 0 240.332 0.580 10 0 BCAERN C[C@H](NC(=O)c1cc(N)n(C)n1)[C@@H]1CCCO1 ZINC000725162032 711658438 /nfs/dbraw/zinc/65/84/38/711658438.db2.gz CIDGEQDKQXCMNF-CBAPKCEASA-N 0 0 238.291 0.300 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)c1cc(N)n(C)n1 ZINC000725180627 711658859 /nfs/dbraw/zinc/65/88/59/711658859.db2.gz ZGDGDAUGWMQQIE-SFYZADRCSA-N 0 0 222.292 0.921 10 0 BCAERN Cc1cc2c(N[C@@H]3CNOC3)nccn2n1 ZINC000722472628 711758509 /nfs/dbraw/zinc/75/85/09/711758509.db2.gz NBWHYUPEFDHCGE-MRVPVSSYSA-N 0 0 219.248 0.353 10 0 BCAERN CCc1nsc(N[C@H]2CNOC2)n1 ZINC000722486603 711759269 /nfs/dbraw/zinc/75/92/69/711759269.db2.gz PGUROHZUPYQBDF-YFKPBYRVSA-N 0 0 200.267 0.416 10 0 BCAERN FC(F)Oc1ccc(N[C@H]2CNOC2)nc1 ZINC000722485914 711759442 /nfs/dbraw/zinc/75/94/42/711759442.db2.gz DORKAHHYJVIABL-LURJTMIESA-N 0 0 231.202 0.998 10 0 BCAERN O=C(c1cccc(O)c1)N1CCOC[C@H]1CO ZINC000096790737 711762880 /nfs/dbraw/zinc/76/28/80/711762880.db2.gz KXDWIKZZGGQPDO-SNVBAGLBSA-N 0 0 237.255 0.226 10 0 BCAERN O=C(OC/C=C/Br)[C@H]1CNC(=O)C1 ZINC000379390797 711801133 /nfs/dbraw/zinc/80/11/33/711801133.db2.gz PALHNCYNVDNDSX-UGQQDIOTSA-N 0 0 248.076 0.574 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CCc1ccncc1 ZINC000346389245 711803274 /nfs/dbraw/zinc/80/32/74/711803274.db2.gz SMSKNCYPYBBIBI-UWVGGRQHSA-N 0 0 222.288 0.900 10 0 BCAERN N#C[C@@H]1C(=O)NC(N)=C(C(N)=O)C12CCCCC2 ZINC000223886431 711826277 /nfs/dbraw/zinc/82/62/77/711826277.db2.gz FYXCCSVQSUXAPN-HTQZYQBOSA-N 0 0 248.286 0.076 10 0 BCAERN C[N@@H+]1CCC[C@H]1CNc1nc(C(=O)[O-])co1 ZINC000225809925 711829429 /nfs/dbraw/zinc/82/94/29/711829429.db2.gz ODUNTSMMFCHMGQ-ZETCQYMHSA-N 0 0 225.248 0.879 10 0 BCAERN Nc1ccc(CC(=O)NC[C@@H]2CCC[C@@H]2O)nc1 ZINC000229628201 711838690 /nfs/dbraw/zinc/83/86/90/711838690.db2.gz XHROAXYKQLZONF-CABZTGNLSA-N 0 0 249.314 0.484 10 0 BCAERN COC(=O)NC[C@H](CO)NC(=O)OC(C)(C)C ZINC000238314036 711889324 /nfs/dbraw/zinc/88/93/24/711889324.db2.gz IHNLPQSUGALQPH-SSDOTTSWSA-N 0 0 248.279 0.228 10 0 BCAERN COC(=O)NC[C@@H](CO)NC(=O)OC(C)(C)C ZINC000238313440 711889328 /nfs/dbraw/zinc/88/93/28/711889328.db2.gz IHNLPQSUGALQPH-ZETCQYMHSA-N 0 0 248.279 0.228 10 0 BCAERN CC(C)(C)[C@@H]1C[C@H]1C(=O)N1CCOC[C@H]1CO ZINC000700006328 711983092 /nfs/dbraw/zinc/98/30/92/711983092.db2.gz RUOGOTPBXKMXLH-GMTAPVOTSA-N 0 0 241.331 0.888 10 0 BCAERN COc1cncc(CN(C)[C@H](C)C(N)=O)c1 ZINC000700063448 711985743 /nfs/dbraw/zinc/98/57/43/711985743.db2.gz CCAFGWKCAUHOAE-MRVPVSSYSA-N 0 0 223.276 0.396 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CCCC[C@@H]2CO)n1 ZINC000700425976 711993133 /nfs/dbraw/zinc/99/31/33/711993133.db2.gz QZLFYQKMYSVXLM-SNVBAGLBSA-N 0 0 237.303 0.837 10 0 BCAERN O=C([C@@H]1Cc2ccccc2CO1)N1CC[C@H](O)C1 ZINC000700547897 711997086 /nfs/dbraw/zinc/99/70/86/711997086.db2.gz INZZSUNWDJHXTR-STQMWFEESA-N 0 0 247.294 0.721 10 0 BCAERN CCN(CCO)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700549494 711997214 /nfs/dbraw/zinc/99/72/14/711997214.db2.gz FITJBJVFOPLLRH-ZDUSSCGKSA-N 0 0 249.310 0.969 10 0 BCAERN O=C([C@H]1Cc2ccccc2CO1)N1CC[C@H](O)C1 ZINC000700704840 712003615 /nfs/dbraw/zinc/00/36/15/712003615.db2.gz INZZSUNWDJHXTR-QWHCGFSZSA-N 0 0 247.294 0.721 10 0 BCAERN CN(CCCO)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700703144 712003896 /nfs/dbraw/zinc/00/38/96/712003896.db2.gz CJOGOQHOTHCACC-CYBMUJFWSA-N 0 0 249.310 0.969 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cccnn2)C[C@H]1C ZINC000701792721 712029581 /nfs/dbraw/zinc/02/95/81/712029581.db2.gz XIEXHYPWDOFTMH-BDAKNGLRSA-N 0 0 249.270 0.358 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)/C=C/c1cnn(C)c1 ZINC000705081597 712122680 /nfs/dbraw/zinc/12/26/80/712122680.db2.gz SLQJWDPLUDFEQB-ISBNUJHVSA-N 0 0 249.314 0.805 10 0 BCAERN COC[C@@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000705797468 712137284 /nfs/dbraw/zinc/13/72/84/712137284.db2.gz BZVJSWHIMDVXIF-VIFPVBQESA-N 0 0 225.248 0.198 10 0 BCAERN C/C=C/C=C\C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706719083 712152655 /nfs/dbraw/zinc/15/26/55/712152655.db2.gz YPTGMVACNNMMLG-ARCOPYAZSA-N 0 0 211.261 0.385 10 0 BCAERN Cc1ccnc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000706749019 712153996 /nfs/dbraw/zinc/15/39/96/712153996.db2.gz IFDOHBOBJGBQDV-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1(C(F)F)CC1 ZINC000706777123 712155587 /nfs/dbraw/zinc/15/55/87/712155587.db2.gz OTMYEGDZFODPMG-RQJHMYQMSA-N 0 0 235.230 0.298 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1nccnc1F ZINC000707031073 712164276 /nfs/dbraw/zinc/16/42/76/712164276.db2.gz LDNRIMHSTJAWSZ-NKWVEPMBSA-N 0 0 213.212 0.177 10 0 BCAERN CNc1cc(N2CC(n3cccn3)C2)ncn1 ZINC000707189165 712166513 /nfs/dbraw/zinc/16/65/13/712166513.db2.gz DJGYAPFXRCWGNF-UHFFFAOYSA-N 0 0 230.275 0.776 10 0 BCAERN CSC1CC(NC(=O)c2nnc[nH]2)C1 ZINC000707255512 712167781 /nfs/dbraw/zinc/16/77/81/712167781.db2.gz XMFZOBVGBKLVRL-UHFFFAOYSA-N 0 0 212.278 0.429 10 0 BCAERN C[C@H]1CC(=O)NCCN1C(=O)N1CCCCC1 ZINC000707347461 712168764 /nfs/dbraw/zinc/16/87/64/712168764.db2.gz RKLOWHMMHHEPOG-JTQLQIEISA-N 0 0 239.319 0.803 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@@H](CO)C1 ZINC000707633333 712176332 /nfs/dbraw/zinc/17/63/32/712176332.db2.gz AEDWCTYCVKHTMR-ZRUFSTJUSA-N 0 0 227.304 0.689 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000707783658 712178333 /nfs/dbraw/zinc/17/83/33/712178333.db2.gz FKQJIENKQWQXQZ-NSHDSACASA-N 0 0 235.287 0.711 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cnns2)C1 ZINC000707804673 712178378 /nfs/dbraw/zinc/17/83/78/712178378.db2.gz DZSYDGIHZQEBMH-QMMMGPOBSA-N 0 0 239.300 0.979 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000707788111 712178502 /nfs/dbraw/zinc/17/85/02/712178502.db2.gz YVLYKZJVQMCPOE-GHMZBOCLSA-N 0 0 225.288 0.993 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2csnn2)C1 ZINC000707809855 712179144 /nfs/dbraw/zinc/17/91/44/712179144.db2.gz ZVRCHHQJLIUNCY-QMMMGPOBSA-N 0 0 239.300 0.979 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cncnc2)C1 ZINC000707841404 712179639 /nfs/dbraw/zinc/17/96/39/712179639.db2.gz WBDWGRYCEASWHV-JTQLQIEISA-N 0 0 233.271 0.918 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cccnn2)C1 ZINC000707844971 712179702 /nfs/dbraw/zinc/17/97/02/712179702.db2.gz GNMHIPFLHQXMNE-SNVBAGLBSA-N 0 0 233.271 0.918 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCC[C@H]2O)[nH]c1=O ZINC000708375276 712191129 /nfs/dbraw/zinc/19/11/29/712191129.db2.gz CZXNDTDRUHJEDK-VXNVDRBHSA-N 0 0 239.275 0.017 10 0 BCAERN Cn1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)[nH]c1=O ZINC000708375270 712191271 /nfs/dbraw/zinc/19/12/71/712191271.db2.gz CZXNDTDRUHJEDK-CBAPKCEASA-N 0 0 239.275 0.017 10 0 BCAERN CN(C[C@@H]1CCC[C@H]1O)C(=O)n1ccnc1 ZINC000708394109 712191813 /nfs/dbraw/zinc/19/18/13/712191813.db2.gz ZOBZNEFFODEJPF-VHSXEESVSA-N 0 0 223.276 0.944 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc(CO)cc2)C[C@H]1CO ZINC000708619756 712195573 /nfs/dbraw/zinc/19/55/73/712195573.db2.gz ZGLFSMAIXDDTMG-MFKMUULPSA-N 0 0 249.310 0.879 10 0 BCAERN CC(C)(C)[C@@H](O)CN1C(=O)COC1=O ZINC000708994303 712205331 /nfs/dbraw/zinc/20/53/31/712205331.db2.gz YTWUASDRRBKCPD-LURJTMIESA-N 0 0 201.222 0.372 10 0 BCAERN CC(C)OC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000709410326 712221221 /nfs/dbraw/zinc/22/12/21/712221221.db2.gz ZEBDDKZIQXQXTO-JTQLQIEISA-N 0 0 230.308 0.794 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccncc1F ZINC000711041231 712276208 /nfs/dbraw/zinc/27/62/08/712276208.db2.gz MEYXEKXWLOVVIU-LURJTMIESA-N 0 0 225.223 0.167 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccccc1F ZINC000711042949 712276306 /nfs/dbraw/zinc/27/63/06/712276306.db2.gz RZEFSWFOZIQMIL-ZETCQYMHSA-N 0 0 224.235 0.772 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc(O)cc1O ZINC000711054162 712277268 /nfs/dbraw/zinc/27/72/68/712277268.db2.gz ZTRMEMLGODZQRE-ZCFIWIBFSA-N 0 0 238.243 0.044 10 0 BCAERN Cc1cc(C(=O)CN(C)[C@@H](C)C(N)=O)c(C)[nH]1 ZINC000711058424 712277489 /nfs/dbraw/zinc/27/74/89/712277489.db2.gz HUIXXWSXTYEBSK-VIFPVBQESA-N 0 0 237.303 0.620 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc(Cl)nc1 ZINC000711168530 712287447 /nfs/dbraw/zinc/28/74/47/712287447.db2.gz VCKKMBQFKMFWLW-ZCFIWIBFSA-N 0 0 241.678 0.681 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccc(F)n1 ZINC000711167913 712287526 /nfs/dbraw/zinc/28/75/26/712287526.db2.gz FVGBUMPYCKOSFA-ZCFIWIBFSA-N 0 0 225.223 0.167 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H]2C=CCC2)CCOC1 ZINC000711702546 712318641 /nfs/dbraw/zinc/31/86/41/712318641.db2.gz JGCNTHFXILEZRY-JQWIXIFHSA-N 0 0 225.288 0.874 10 0 BCAERN O=C(n1ccnc1)N1CCC[C@H](O)CC1 ZINC000378680701 712357392 /nfs/dbraw/zinc/35/73/92/712357392.db2.gz VUCLTZIYCCFLCU-VIFPVBQESA-N 0 0 209.249 0.698 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCO[C@H]1CC)C(N)=O ZINC000379232665 712371293 /nfs/dbraw/zinc/37/12/93/712371293.db2.gz PWLZWEFIJYGNMF-VGMNWLOBSA-N 0 0 228.292 0.182 10 0 BCAERN COCC1CC(NC(=O)c2ncccc2N)C1 ZINC000713944827 712474131 /nfs/dbraw/zinc/47/41/31/712474131.db2.gz HEKGAWUVQMUMAA-UHFFFAOYSA-N 0 0 235.287 0.819 10 0 BCAERN COCCNC(=S)NC1CC(COC)C1 ZINC000713989700 712476661 /nfs/dbraw/zinc/47/66/61/712476661.db2.gz HMCACAGKEASVPZ-UHFFFAOYSA-N 0 0 232.349 0.522 10 0 BCAERN COCC1CC(Nc2nccn(C)c2=O)C1 ZINC000713997796 712477035 /nfs/dbraw/zinc/47/70/35/712477035.db2.gz SMHFMDTVUPFWIB-UHFFFAOYSA-N 0 0 223.276 0.617 10 0 BCAERN COCC1CC(NS(=O)(=O)c2c[nH]cn2)C1 ZINC000713998239 712477071 /nfs/dbraw/zinc/47/70/71/712477071.db2.gz ZJTLLCZMIGKTDO-UHFFFAOYSA-N 0 0 245.304 0.113 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1nccc2nc[nH]c21 ZINC000714219079 712478884 /nfs/dbraw/zinc/47/88/84/712478884.db2.gz SLGKHVZNEUKFIS-CBAPKCEASA-N 0 0 234.259 0.520 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CCCC1CC1 ZINC000715009838 712504127 /nfs/dbraw/zinc/50/41/27/712504127.db2.gz MEPAIFSPYLAKOC-RKDXNWHRSA-N 0 0 235.349 0.865 10 0 BCAERN Cc1c[nH]nc1CSC[C@@H](O)CO ZINC000715383642 712521757 /nfs/dbraw/zinc/52/17/57/712521757.db2.gz QOMMIQCWIRPNOH-ZETCQYMHSA-N 0 0 202.279 0.305 10 0 BCAERN Cc1cnn(CCN[C@@H](C)c2cn(C)nn2)c1 ZINC000715876671 712538408 /nfs/dbraw/zinc/53/84/08/712538408.db2.gz IKBMVTJRTRCSLH-JTQLQIEISA-N 0 0 234.307 0.671 10 0 BCAERN CCOC(=O)CN[C@@H](C)c1cn(C)nn1 ZINC000715879038 712539203 /nfs/dbraw/zinc/53/92/03/712539203.db2.gz ROBFEEPYWKLFJJ-ZETCQYMHSA-N 0 0 212.253 0.029 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2OCCCO2)O1 ZINC000716370256 712557094 /nfs/dbraw/zinc/55/70/94/712557094.db2.gz GIYGWKJAWUXDMF-RKDXNWHRSA-N 0 0 229.276 0.433 10 0 BCAERN CCC[C@@H](C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716659897 712568931 /nfs/dbraw/zinc/56/89/31/712568931.db2.gz IDRFPAWIFFAXMS-AFPNSQJFSA-N 0 0 227.308 0.738 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccncc2F)C1 ZINC000716731766 712571607 /nfs/dbraw/zinc/57/16/07/712571607.db2.gz OLFIZWUASMGIQR-UHFFFAOYSA-N 0 0 237.234 0.214 10 0 BCAERN NC(=O)C1CC(NC(=O)c2cccc(F)n2)C1 ZINC000716732950 712571679 /nfs/dbraw/zinc/57/16/79/712571679.db2.gz VWDPLMPBYQXSPL-UHFFFAOYSA-N 0 0 237.234 0.214 10 0 BCAERN Cc1cc(NC2CC(C(N)=O)C2)ncn1 ZINC000716746501 712572127 /nfs/dbraw/zinc/57/21/27/712572127.db2.gz RQBMTKPWTPIVQF-UHFFFAOYSA-N 0 0 206.249 0.461 10 0 BCAERN NC(=O)C1CC(Nc2ncc(F)cn2)C1 ZINC000716747581 712572149 /nfs/dbraw/zinc/57/21/49/712572149.db2.gz ZKFXDTJPHMAZFC-UHFFFAOYSA-N 0 0 210.212 0.292 10 0 BCAERN CC[C@@H](C[C@@H](C)O)NC(=O)[C@H]1CCCO1 ZINC000716947228 712598656 /nfs/dbraw/zinc/59/86/56/712598656.db2.gz NGHIALASPQMURC-KXUCPTDWSA-N 0 0 215.293 0.831 10 0 BCAERN CCCCOC(=O)CN[C@H](C)COC ZINC000037394177 712600773 /nfs/dbraw/zinc/60/07/73/712600773.db2.gz FYHLMJFEHDEORU-SECBINFHSA-N 0 0 203.282 0.954 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1COCCC1=O ZINC000717204959 712639379 /nfs/dbraw/zinc/63/93/79/712639379.db2.gz MIEYKFOQBHCFPL-QXEWZRGKSA-N 0 0 241.287 0.276 10 0 BCAERN COCc1nc(CNC[C@H](O)[C@H](C)O)cs1 ZINC000717283253 712644822 /nfs/dbraw/zinc/64/48/22/712644822.db2.gz YOMAADRPAJDOPQ-CBAPKCEASA-N 0 0 246.332 0.121 10 0 BCAERN O=S(=O)(C1CCC1)N1CC[C@H](CCO)C1 ZINC000717718215 712666580 /nfs/dbraw/zinc/66/65/80/712666580.db2.gz HDONUEKHIDQNLJ-SECBINFHSA-N 0 0 233.333 0.573 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N1CCOC[C@H]1CO ZINC000717759779 712673885 /nfs/dbraw/zinc/67/38/85/712673885.db2.gz MSNSXCUBAXJRNC-KXNHARMFSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)C1CCC1 ZINC000717778610 712675604 /nfs/dbraw/zinc/67/56/04/712675604.db2.gz MSGMLAWIPUXPEF-DTWKUNHWSA-N 0 0 233.333 0.714 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccns1 ZINC000717784712 712676029 /nfs/dbraw/zinc/67/60/29/712676029.db2.gz AVMYVWKXGQKARC-NTSWFWBYSA-N 0 0 236.318 0.191 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H](O)CC[C@H]2C)C1 ZINC000718464949 712763679 /nfs/dbraw/zinc/76/36/79/712763679.db2.gz GIMBGZGFBXQMBJ-ZDCRXTMVSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@@H](O)CC[C@@H]2C)C1 ZINC000718464932 712763945 /nfs/dbraw/zinc/76/39/45/712763945.db2.gz GIMBGZGFBXQMBJ-NAKRPEOUSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@@H](C)C[C@H](O)C2)C1 ZINC000718465410 712763970 /nfs/dbraw/zinc/76/39/70/712763970.db2.gz IFPIFWMJJZBFFW-NAKRPEOUSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@H]1CO[C@H](C(=O)NC2CC(CO)C2)C1 ZINC000718475157 712764478 /nfs/dbraw/zinc/76/44/78/712764478.db2.gz SZAGSIGQWSOPCF-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN OC[C@@H]1CN(c2ccnc3ncccc23)CCO1 ZINC000718987886 712792100 /nfs/dbraw/zinc/79/21/00/712792100.db2.gz WFTULIBDRJWDTD-JTQLQIEISA-N 0 0 245.282 0.827 10 0 BCAERN Nc1ncc(C(=O)N[C@H]2CCC[C@@H](O)C2)s1 ZINC000720181657 712828898 /nfs/dbraw/zinc/82/88/98/712828898.db2.gz GDXWMTCFYNXBJG-NKWVEPMBSA-N 0 0 241.316 0.759 10 0 BCAERN C[C@H](NC(=S)NC1CC1)c1cn(C)nn1 ZINC000720540326 712850250 /nfs/dbraw/zinc/85/02/50/712850250.db2.gz IXNDQKUIAQNKET-LURJTMIESA-N 0 0 225.321 0.503 10 0 BCAERN CCCCNC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720549181 712850667 /nfs/dbraw/zinc/85/06/67/712850667.db2.gz XJCILDKKXGYRKT-QMMMGPOBSA-N 0 0 225.296 0.975 10 0 BCAERN C[C@H](Nc1nccn2cnnc12)c1cn(C)nn1 ZINC000720600560 712857231 /nfs/dbraw/zinc/85/72/31/712857231.db2.gz DYLHEKDPBPUVTL-ZETCQYMHSA-N 0 0 244.262 0.426 10 0 BCAERN C[C@H](Nc1ncnc2nc[nH]c21)c1cn(C)nn1 ZINC000720602702 712857400 /nfs/dbraw/zinc/85/74/00/712857400.db2.gz MDWGCSYMZZDLOG-LURJTMIESA-N 0 0 244.262 0.655 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H](C)[C@@H]1CCCO1 ZINC000720603858 712857830 /nfs/dbraw/zinc/85/78/30/712857830.db2.gz VXSASBVEJVJNJX-XKNYDFJKSA-N 0 0 215.293 0.687 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H](C)[C@H]1CCCO1 ZINC000720603855 712858111 /nfs/dbraw/zinc/85/81/11/712858111.db2.gz VXSASBVEJVJNJX-AATLWQCWSA-N 0 0 215.293 0.687 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@](C)([NH3+])CC ZINC000685953446 538897756 /nfs/dbraw/zinc/89/77/56/538897756.db2.gz KDXSGSGPQYNOKK-VIFPVBQESA-N 0 0 212.253 0.565 10 0 BCAERN COC(=O)c1n[nH]nc1C1CCOCC1 ZINC000685953463 538897799 /nfs/dbraw/zinc/89/77/99/538897799.db2.gz KJPPCNFLRUMWHC-UHFFFAOYSA-N 0 0 211.221 0.485 10 0 BCAERN CN1CCC(=O)C12C[C@H]1CC[C@@H](C2)S1(=O)=O ZINC000685953455 538897979 /nfs/dbraw/zinc/89/79/79/538897979.db2.gz HIYYQXXWFDEHFI-SLHIUPAKSA-N 0 0 243.328 0.369 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CCN1CC ZINC000685954420 538897996 /nfs/dbraw/zinc/89/79/96/538897996.db2.gz XAMMLNXTQVTJSW-SSDOTTSWSA-N 0 0 224.264 0.748 10 0 BCAERN CCC[C@H]([NH3+])c1[n-]nnc1C(=O)OCC ZINC000685953464 538898312 /nfs/dbraw/zinc/89/83/12/538898312.db2.gz KOZDFNJKOKDAFR-LURJTMIESA-N 0 0 212.253 0.781 10 0 BCAERN O=C([O-])c1n[nH]nc1[C@H]1CCCCC[NH2+]1 ZINC000685953883 538898710 /nfs/dbraw/zinc/89/87/10/538898710.db2.gz OFUFRYNSLJFFNQ-ZCFIWIBFSA-N 0 0 210.237 0.708 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H](C)[C@H]1CCCO1 ZINC000685954609 538899071 /nfs/dbraw/zinc/89/90/71/538899071.db2.gz UTCOEAFUFPEKLD-NKWVEPMBSA-N 0 0 225.248 0.874 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]1[NH2+]CC[C@@H]1C ZINC000685954958 538899627 /nfs/dbraw/zinc/89/96/27/538899627.db2.gz WYIWNOLJPBJWCE-NKWVEPMBSA-N 0 0 224.264 0.652 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccc(F)cn1 ZINC000685955049 538899766 /nfs/dbraw/zinc/89/97/66/538899766.db2.gz ZLKKRMWAVXIZIO-UHFFFAOYSA-N 0 0 222.179 0.792 10 0 BCAERN CC[C@@H]1CC[C@H](c2[n-]nnc2C(=O)OC)[NH2+]1 ZINC000685955015 538899867 /nfs/dbraw/zinc/89/98/67/538899867.db2.gz YHZAHPHJUPVKRK-RNFRBKRXSA-N 0 0 224.264 0.794 10 0 BCAERN CNCC(F)(F)COc1ncn(C)n1 ZINC000685956943 538900423 /nfs/dbraw/zinc/90/04/23/538900423.db2.gz MYXXNUGOXYLKML-UHFFFAOYSA-N 0 0 206.196 0.049 10 0 BCAERN NCC(F)(F)CN1C[C@H]2CSC[C@@H]2C1 ZINC000685956849 538901299 /nfs/dbraw/zinc/90/12/99/538901299.db2.gz LHMZMHBGTSAMLX-YUMQZZPRSA-N 0 0 222.304 0.875 10 0 BCAERN C[C@@]12C[C@@H](CO1)N(CC(F)(F)CN)C2 ZINC000685955829 538901574 /nfs/dbraw/zinc/90/15/74/538901574.db2.gz DPOOHVAPNLFJPF-YUMQZZPRSA-N 0 0 206.236 0.444 10 0 BCAERN [NH3+][C@H]1CCCN(CC(F)(F)C(=O)[O-])C1 ZINC000685956314 538902085 /nfs/dbraw/zinc/90/20/85/538902085.db2.gz CAHLUZDZHUOJFO-LURJTMIESA-N 0 0 208.208 0.129 10 0 BCAERN CCOC(=O)C(F)(F)COCCOC ZINC000685956260 538902429 /nfs/dbraw/zinc/90/24/29/538902429.db2.gz BBNDNUXSXZHAGE-UHFFFAOYSA-N 0 0 212.192 0.848 10 0 BCAERN CC(C)OCCNCC(F)(F)C(=O)[O-] ZINC000685957082 538903302 /nfs/dbraw/zinc/90/33/02/538903302.db2.gz LYYCKNJYNSHGJQ-UHFFFAOYSA-N 0 0 211.208 0.721 10 0 BCAERN CC(C)NCC(F)(F)Cn1cncn1 ZINC000685957415 538904187 /nfs/dbraw/zinc/90/41/87/538904187.db2.gz XVPOAWKZDSDWQF-UHFFFAOYSA-N 0 0 204.224 0.911 10 0 BCAERN Cc1cc(OCC(F)(F)CN)n(C)n1 ZINC000685957778 538904799 /nfs/dbraw/zinc/90/47/99/538904799.db2.gz FTPMWWINEOTGAG-UHFFFAOYSA-N 0 0 205.208 0.701 10 0 BCAERN C[C@@H](CNCC(F)(F)C(=O)[O-])[S@](C)=O ZINC000685957616 538905086 /nfs/dbraw/zinc/90/50/86/538905086.db2.gz VHASZXWIZZIOID-UWORMDEDSA-N 0 0 229.248 0.063 10 0 BCAERN O=C1C[C@]2(CCCOC2)C2(CCOCC2)N1 ZINC000685958694 538906332 /nfs/dbraw/zinc/90/63/32/538906332.db2.gz DQRQUUZZQIUZLB-NSHDSACASA-N 0 0 225.288 0.852 10 0 BCAERN O=C1C[C@@H]([C@@H]2CCCO2)C2(CCOCC2)N1 ZINC000685958663 538906530 /nfs/dbraw/zinc/90/65/30/538906530.db2.gz DCBCIWZWKDAUMV-UWVGGRQHSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1COC[C@]12CC(=O)NC21CCOCC1 ZINC000685959736 538907123 /nfs/dbraw/zinc/90/71/23/538907123.db2.gz RNCZNUXNSMWMEA-MWLCHTKSSA-N 0 0 225.288 0.708 10 0 BCAERN O=C1C[C@H]([C@H]2CCOC2)C2(CCOCC2)N1 ZINC000685960124 538907429 /nfs/dbraw/zinc/90/74/29/538907429.db2.gz ZVWNRUJPAHDROR-VHSXEESVSA-N 0 0 225.288 0.708 10 0 BCAERN CC(=O)c1c(C)nc2nc(CO)nn2c1C ZINC000072417184 398137841 /nfs/dbraw/zinc/13/78/41/398137841.db2.gz NZEDJSGSSUCZNE-UHFFFAOYSA-N 0 0 220.232 0.436 10 0 BCAERN O=C([O-])[C@@H]1CCCN([C@H]2CCC[NH2+]C2)C1=O ZINC000685962539 538909852 /nfs/dbraw/zinc/90/98/52/538909852.db2.gz MGAWVSWBWZJCQK-DTWKUNHWSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)c1nn(C)c(N)c1CCOC ZINC000685952313 538896323 /nfs/dbraw/zinc/89/63/23/538896323.db2.gz FKMHSOZKNKKTLY-UHFFFAOYSA-N 0 0 227.264 0.368 10 0 BCAERN CCn1cc(-c2n[nH]nc2C(=O)OC)cn1 ZINC000685952596 538896352 /nfs/dbraw/zinc/89/63/52/538896352.db2.gz BBZIISRABYUTHE-UHFFFAOYSA-N 0 0 221.220 0.475 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@@H]1CCCC[NH2+]1 ZINC000685952607 538896445 /nfs/dbraw/zinc/89/64/45/538896445.db2.gz BHNKTIXJBJYYSA-ZETCQYMHSA-N 0 0 224.264 0.796 10 0 BCAERN CCCCn1nc2c(c1N)CS(=O)(=O)CC2 ZINC000685952477 538896531 /nfs/dbraw/zinc/89/65/31/538896531.db2.gz MOGXFFCGUSTANW-UHFFFAOYSA-N 0 0 243.332 0.736 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cncnc1 ZINC000685953054 538896715 /nfs/dbraw/zinc/89/67/15/538896715.db2.gz FJRVMRXBOLPBGW-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN C[C@@H]1C[NH2+]CC[C@@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953065 538897008 /nfs/dbraw/zinc/89/70/08/538897008.db2.gz FKHOMMIFACMDLX-RITPCOANSA-N 0 0 210.237 0.216 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]([NH3+])CC(F)F ZINC000685953229 538897486 /nfs/dbraw/zinc/89/74/86/538897486.db2.gz HVQMVRFRTGQBAB-GSVOUGTGSA-N 0 0 220.179 0.246 10 0 BCAERN Nc1cn(CC(=O)NCC(F)(F)F)cn1 ZINC000685964268 538911052 /nfs/dbraw/zinc/91/10/52/538911052.db2.gz ANHJSEKTNXHDNA-UHFFFAOYSA-N 0 0 222.170 0.144 10 0 BCAERN [NH3+][C@@H](Cc1ccc(O)c(C=O)c1)C(=O)[O-] ZINC000062260444 349462508 /nfs/dbraw/zinc/46/25/08/349462508.db2.gz MYVUDDGZMPQJEZ-QMMMGPOBSA-N 0 0 209.201 0.159 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cncnc2)C1 ZINC000616611930 349475176 /nfs/dbraw/zinc/47/51/76/349475176.db2.gz XICNUIGABNHMIL-QMMMGPOBSA-N 0 0 227.289 0.226 10 0 BCAERN CC[C@H](C)NC(=O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000161616411 349476636 /nfs/dbraw/zinc/47/66/36/349476636.db2.gz BPFXCSAJPVUJHJ-WDEREUQCSA-N 0 0 228.336 0.605 10 0 BCAERN CN1CCO[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000082610477 398147097 /nfs/dbraw/zinc/14/70/97/398147097.db2.gz DDCAYJWBQAIFSR-SECBINFHSA-N 0 0 230.308 0.842 10 0 BCAERN CC[C@](C)(N)C(=O)N=S1(=O)CCCC1 ZINC000307398534 398159901 /nfs/dbraw/zinc/15/99/01/398159901.db2.gz YIRKNQIWYKMYSI-VIFPVBQESA-N 0 0 218.322 0.902 10 0 BCAERN O=C(OCc1ccccc1)[C@@H]1CC(=O)NC(=O)N1 ZINC000071973661 398171471 /nfs/dbraw/zinc/17/14/71/398171471.db2.gz BNGIAHPVSBKYAG-VIFPVBQESA-N 0 0 248.238 0.328 10 0 BCAERN Cc1cc(CO)c2c(N)c(C(N)=O)sc2n1 ZINC000013686812 178046225 /nfs/dbraw/zinc/04/62/25/178046225.db2.gz NQSCWUIEJRBEFH-UHFFFAOYSA-N 0 0 237.284 0.778 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H]3C[C@H]3C2)CCOC1 ZINC000619368734 398186674 /nfs/dbraw/zinc/18/66/74/398186674.db2.gz SDNKJONWQZRDFL-JBLDHEPKSA-N 0 0 225.288 0.660 10 0 BCAERN COC[C@@](C)(ON)C(=O)OC(C)(C)C ZINC000536960020 398199289 /nfs/dbraw/zinc/19/92/89/398199289.db2.gz MSZVJZGUEADHDP-SECBINFHSA-N 0 0 205.254 0.624 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@H](O)c1cccnc1 ZINC000536959877 398199564 /nfs/dbraw/zinc/19/95/64/398199564.db2.gz LKVCXDBLOSRPFL-NXEZZACHSA-N 0 0 238.287 0.784 10 0 BCAERN Cc1cc(F)ccc1N[C@H]1CC(=O)NC1=O ZINC000036853457 178090641 /nfs/dbraw/zinc/09/06/41/178090641.db2.gz IBPKOAISQCXUGY-VIFPVBQESA-N 0 0 222.219 0.961 10 0 BCAERN Cc1cc(N(C)CC2CC(O)C2)n2ncnc2n1 ZINC000091499105 178097487 /nfs/dbraw/zinc/09/74/87/178097487.db2.gz JGEIGOTUNGSEDI-UHFFFAOYSA-N 0 0 247.302 0.640 10 0 BCAERN Cc1cc(N)c(C)c(S(N)(=O)=O)c1 ZINC000011736745 178102067 /nfs/dbraw/zinc/10/20/67/178102067.db2.gz HJVRRRACXQLYMX-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN Cc1cc(N)c(S(N)(=O)=O)cc1C ZINC000021013513 178103699 /nfs/dbraw/zinc/10/36/99/178103699.db2.gz FEWFADJHQRJDFY-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN Cc1cc(N2CC[C@@H](C(N)=O)C2)ccc1N ZINC000144775049 178117692 /nfs/dbraw/zinc/11/76/92/178117692.db2.gz ONSCFWIHKWBABK-SECBINFHSA-N 0 0 219.288 0.889 10 0 BCAERN Cc1cc(NC(=O)C[NH3+])ccc1C(=O)[O-] ZINC000044750433 178129662 /nfs/dbraw/zinc/12/96/62/178129662.db2.gz YCNGNFMWHGNURU-UHFFFAOYSA-N 0 0 208.217 0.590 10 0 BCAERN C[C@H]1CSC[C@@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000306813640 398206121 /nfs/dbraw/zinc/20/61/21/398206121.db2.gz APLDYRRFBSSXBV-XPUUQOCRSA-N 0 0 201.291 0.754 10 0 BCAERN Cc1cc(NC(=O)C[NH2+]CCCC(=O)[O-])on1 ZINC000035423161 178133026 /nfs/dbraw/zinc/13/30/26/178133026.db2.gz QJGSBCSEHHFHSN-UHFFFAOYSA-N 0 0 241.247 0.376 10 0 BCAERN Cc1cc(NC(=O)Cn2cc(N)cn2)on1 ZINC000035320968 178135435 /nfs/dbraw/zinc/13/54/35/178135435.db2.gz UUCFBURGQVOEDN-UHFFFAOYSA-N 0 0 221.220 0.400 10 0 BCAERN Cc1cc(NC(=O)Cn2nc(C)c(N)c2C)n[nH]1 ZINC000104437543 178136223 /nfs/dbraw/zinc/13/62/23/178136223.db2.gz JEBUDXXVAUUUOZ-UHFFFAOYSA-N 0 0 248.290 0.752 10 0 BCAERN Cc1cc(NCC2(CO)COC2)nnc1C ZINC000302819392 178155919 /nfs/dbraw/zinc/15/59/19/178155919.db2.gz OCUPOKBTLZNVFE-UHFFFAOYSA-N 0 0 223.276 0.514 10 0 BCAERN Cc1cc(NCC(N)=O)nc(C(C)C)n1 ZINC000035121707 178156136 /nfs/dbraw/zinc/15/61/36/178156136.db2.gz JHTOGSAENOWCDX-UHFFFAOYSA-N 0 0 208.265 0.806 10 0 BCAERN Cc1cc(NCCC(=O)N(C)C)nnc1C ZINC000302820089 178157913 /nfs/dbraw/zinc/15/79/13/178157913.db2.gz PBRXRKGEMVIRSY-UHFFFAOYSA-N 0 0 222.292 0.984 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N[C@H]1CCO[C@H]1C ZINC000343140399 365566942 /nfs/dbraw/zinc/56/69/42/365566942.db2.gz BJBQHBQCVNXNIG-JXUBOQSCSA-N 0 0 228.292 0.640 10 0 BCAERN Cc1cc2ncnn2c(NC[C@@H]2COCCO2)c1 ZINC000038062110 178166543 /nfs/dbraw/zinc/16/65/43/178166543.db2.gz XXZQRPUARWWWQV-SNVBAGLBSA-N 0 0 248.286 0.865 10 0 BCAERN Cc1cc(NC[C@@H]2CN(C)CCO2)nc(C)n1 ZINC000108945588 178167805 /nfs/dbraw/zinc/16/78/05/178167805.db2.gz WPZNHWDYSXDFTL-LLVKDONJSA-N 0 0 236.319 0.836 10 0 BCAERN CCn1ccnc1Cn1cc(C(C)=O)nn1 ZINC000381035487 398220052 /nfs/dbraw/zinc/22/00/52/398220052.db2.gz ASIUHWOMRGPVGN-UHFFFAOYSA-N 0 0 219.248 0.745 10 0 BCAERN Cc1cc(OC(=O)N(C)C)n(C(=O)N(C)C)n1 ZINC000005765214 178207043 /nfs/dbraw/zinc/20/70/43/178207043.db2.gz LWVDEWOJWRWINH-UHFFFAOYSA-N 0 0 240.263 0.782 10 0 BCAERN CCC1N=NC(=S)N1CC(=O)OC ZINC000020590307 538932459 /nfs/dbraw/zinc/93/24/59/538932459.db2.gz VQYJKPZMOWTBGA-UHFFFAOYSA-N 0 0 201.251 0.302 10 0 BCAERN Cc1cc(S(=O)(=O)NO)c(C)n1C ZINC000077297848 178217360 /nfs/dbraw/zinc/21/73/60/178217360.db2.gz QCISUKBMFRLHCL-UHFFFAOYSA-N 0 0 204.251 0.309 10 0 BCAERN Cc1cc(S(=O)(=O)NN)ccc1Cl ZINC000041234498 178217498 /nfs/dbraw/zinc/21/74/98/178217498.db2.gz AOLAEJKYVCPCGG-UHFFFAOYSA-N 0 0 220.681 0.800 10 0 BCAERN Cc1cc(SC[C@@H]([NH3+])C(=O)[O-])n(C)n1 ZINC000052312084 178218672 /nfs/dbraw/zinc/21/86/72/178218672.db2.gz HCIKJYTZQGIWPH-ZCFIWIBFSA-N 0 0 215.278 0.233 10 0 BCAERN Cc1cc([C@@H]2NCCNC2=O)cc(C)c1O ZINC000051925003 178242688 /nfs/dbraw/zinc/24/26/88/178242688.db2.gz KQQGNZGBZJLXMO-JTQLQIEISA-N 0 0 220.272 0.770 10 0 BCAERN CCOC(=O)c1nn(C[C@H](C)O)cc1N ZINC000229727304 538940449 /nfs/dbraw/zinc/94/04/49/538940449.db2.gz KIOKKVAPYVNFLM-LURJTMIESA-N 0 0 213.237 0.023 10 0 BCAERN COC[C@@H](C)n1cc(N)c(C(=O)OC)n1 ZINC000229719397 538940680 /nfs/dbraw/zinc/94/06/80/538940680.db2.gz PZOUDLBYEOHLAX-ZCFIWIBFSA-N 0 0 213.237 0.459 10 0 BCAERN Cc1cc2c(c(N3CCCC3)n1)C(=O)NC2=O ZINC000090400496 178283361 /nfs/dbraw/zinc/28/33/61/178283361.db2.gz DPCSDOWXJPKVKW-UHFFFAOYSA-N 0 0 231.255 0.874 10 0 BCAERN Nc1ccc(-c2ncn(CCO)n2)cc1 ZINC000168125148 538945275 /nfs/dbraw/zinc/94/52/75/538945275.db2.gz KZNOXXQNGKMVLF-UHFFFAOYSA-N 0 0 204.233 0.520 10 0 BCAERN CCn1cc([C@@H]2NC(=O)CC[C@@H]2[NH3+])cn1 ZINC000234221777 259313259 /nfs/dbraw/zinc/31/32/59/259313259.db2.gz SIAGUQYTBGASAB-WPRPVWTQSA-N 0 0 208.265 0.181 10 0 BCAERN C[C@@]1(C[N-]C(=O)C(F)(F)F)CCC[NH2+]1 ZINC000157198650 343997117 /nfs/dbraw/zinc/99/71/17/343997117.db2.gz KGNMSEURCOGQFL-ZETCQYMHSA-N 0 0 210.199 0.807 10 0 BCAERN CCC(CC)N(CCO)C(=O)CN(C)C(C)=O ZINC000042507116 168371622 /nfs/dbraw/zinc/37/16/22/168371622.db2.gz PXEDXBICVXWOKU-UHFFFAOYSA-N 0 0 244.335 0.474 10 0 BCAERN COCCCn1nc(N)nc1Br ZINC000231801883 538952888 /nfs/dbraw/zinc/95/28/88/538952888.db2.gz YTOXYIAUEITAPI-UHFFFAOYSA-N 0 0 235.085 0.659 10 0 BCAERN COC[C@@H](C)C(=O)N1CC[C@](C)(O)C1 ZINC000177340475 538951533 /nfs/dbraw/zinc/95/15/33/538951533.db2.gz QLRCUZCSQZLLSK-SCZZXKLOSA-N 0 0 201.266 0.252 10 0 BCAERN COC[C@@H](C)C(=O)N1CC[C@@](C)(O)C1 ZINC000177340446 538951781 /nfs/dbraw/zinc/95/17/81/538951781.db2.gz QLRCUZCSQZLLSK-PSASIEDQSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ccc(C(N)=[NH2+])cc1[C@](C)(O)C(=O)[O-] ZINC000075867585 178369551 /nfs/dbraw/zinc/36/95/51/178369551.db2.gz DMYMJBQBPSJUSQ-NSHDSACASA-N 0 0 222.244 0.571 10 0 BCAERN COC(=O)CCn1nc(N)nc1Br ZINC000231802503 538953081 /nfs/dbraw/zinc/95/30/81/538953081.db2.gz IRFXHRCWSAXVGK-UHFFFAOYSA-N 0 0 249.068 0.186 10 0 BCAERN CS(=O)(=O)N[C@H]1CCCC[C@H]1CO ZINC000178917819 538954207 /nfs/dbraw/zinc/95/42/07/538954207.db2.gz POMOKOJEIPKXMD-YUMQZZPRSA-N 0 0 207.295 0.087 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)NCC1CC1 ZINC000179231607 538955044 /nfs/dbraw/zinc/95/50/44/538955044.db2.gz JUJCWQNMIYPCLQ-VIFPVBQESA-N 0 0 225.292 0.316 10 0 BCAERN CC(=O)N1CC[C@H](c2cccnc2N)C1 ZINC000616612831 349593559 /nfs/dbraw/zinc/59/35/59/349593559.db2.gz STALYRNLPXDBJR-VIFPVBQESA-N 0 0 205.261 1.000 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1ncccc1N ZINC000384722636 344000988 /nfs/dbraw/zinc/00/09/88/344000988.db2.gz HOIZGBTXWIDJSL-WPRPVWTQSA-N 0 0 235.287 0.649 10 0 BCAERN CSC[C@H](C)C(=O)N1CC=CCN1 ZINC000600138101 342689235 /nfs/dbraw/zinc/68/92/35/342689235.db2.gz YSWARJYWQUDPSH-QMMMGPOBSA-N 0 0 200.307 0.889 10 0 BCAERN Cn1ncnc1C(=O)CNC(=O)OC(C)(C)C ZINC000405618840 538960302 /nfs/dbraw/zinc/96/03/02/538960302.db2.gz SOKJOTUXUFIRIR-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN CCn1nccc1CN1CCCNC(=O)[C@H]1C ZINC000189084655 346857421 /nfs/dbraw/zinc/85/74/21/346857421.db2.gz PCOBFYPFGNWLRK-SNVBAGLBSA-N 0 0 236.319 0.613 10 0 BCAERN Cc1cnc(CN2CCOC[C@H]2C(N)=O)s1 ZINC000180853792 538959231 /nfs/dbraw/zinc/95/92/31/538959231.db2.gz DHEHTJAJXIBYDX-QMMMGPOBSA-N 0 0 241.316 0.138 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)[NH2+][C@@H]1CCN(C)C1 ZINC000042547173 168380647 /nfs/dbraw/zinc/38/06/47/168380647.db2.gz KRFBEYZLKBJRTH-ZYHUDNBSSA-N 0 0 241.379 0.973 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000040176520 168381280 /nfs/dbraw/zinc/38/12/80/168381280.db2.gz ZELBPALCFCJXNQ-SCZZXKLOSA-N 0 0 242.319 0.585 10 0 BCAERN CN(C)S(=O)(=O)c1cccc2c1NCC2 ZINC000001496071 342701691 /nfs/dbraw/zinc/70/16/91/342701691.db2.gz BWCCDDACHDIBRX-UHFFFAOYSA-N 0 0 226.301 0.905 10 0 BCAERN COC[C@@H](C)C(=O)NCCOC(C)C ZINC000182755493 538964054 /nfs/dbraw/zinc/96/40/54/538964054.db2.gz SOPVNIPIRYFCRE-SECBINFHSA-N 0 0 203.282 0.810 10 0 BCAERN NC(=O)c1csc(NCC[C@H]2CCCO2)n1 ZINC000381846312 398276869 /nfs/dbraw/zinc/27/68/69/398276869.db2.gz RPKBNYMAHFGJQQ-SSDOTTSWSA-N 0 0 241.316 0.645 10 0 BCAERN COCCCOCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000183389559 538966293 /nfs/dbraw/zinc/96/62/93/538966293.db2.gz WEYGFCKNEYORII-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN CC1(C)SC[C@H]1N[C@@H]1CCOC1=O ZINC000306656785 361866358 /nfs/dbraw/zinc/86/63/58/361866358.db2.gz HJHJCYQDBBBVGR-RNFRBKRXSA-N 0 0 201.291 0.786 10 0 BCAERN CCNC(=S)N1CC[C@H](C)[C@@H](O)C1 ZINC000306658983 361869568 /nfs/dbraw/zinc/86/95/68/361869568.db2.gz JDYSRCILOJEPMX-YUMQZZPRSA-N 0 0 202.323 0.584 10 0 BCAERN O=C([O-])[C@@H]1C[NH+]=C(Cc2ccccc2)N1 ZINC000003029887 342729884 /nfs/dbraw/zinc/72/98/84/342729884.db2.gz ZGHIDJNERFSSMW-VIFPVBQESA-N 0 0 204.229 0.684 10 0 BCAERN C[C@@H](NC(=O)C1(O)CCC1)[C@@H]1CCCO1 ZINC000184652410 538968906 /nfs/dbraw/zinc/96/89/06/538968906.db2.gz LEXRXZBNACIRIF-BDAKNGLRSA-N 0 0 213.277 0.585 10 0 BCAERN Cc1n[nH]c(C)c1-n1ncc2c1ncnc2N ZINC000144830863 342753075 /nfs/dbraw/zinc/75/30/75/342753075.db2.gz VCWTXDKXFHUECK-UHFFFAOYSA-N 0 0 229.247 0.738 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000035787775 342759087 /nfs/dbraw/zinc/75/90/87/342759087.db2.gz OFMLAGRAJRUHAJ-DJLDLDEBSA-N 0 0 201.266 0.959 10 0 BCAERN CO[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000054847574 398283994 /nfs/dbraw/zinc/28/39/94/398283994.db2.gz VNCCBUKTHNVPMB-IWSPIJDZSA-N 0 0 201.266 0.657 10 0 BCAERN CN1CCN(NC(=O)OC(C)(C)C)CC1=O ZINC000146117258 342765926 /nfs/dbraw/zinc/76/59/26/342765926.db2.gz PADGJNOHLWFTLG-UHFFFAOYSA-N 0 0 229.280 0.200 10 0 BCAERN Cc1cc(OCC2(C)COC2)nc(N)n1 ZINC000149568173 342793704 /nfs/dbraw/zinc/79/37/04/342793704.db2.gz LHNDMAMSPDWBLL-UHFFFAOYSA-N 0 0 209.249 0.783 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@H](C)[C@@H]2CCCO2)C1 ZINC000188193276 538977678 /nfs/dbraw/zinc/97/76/78/538977678.db2.gz XNGZQVXZZFRMRJ-KCJUWKMLSA-N 0 0 240.303 0.148 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]1(C)[C@H]1CCCO1 ZINC000379546269 538978287 /nfs/dbraw/zinc/97/82/87/538978287.db2.gz WZPGJHJFWZPWCV-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN CC[C@H]1CN(CC(F)(F)CN)CCO1 ZINC000379607179 538978916 /nfs/dbraw/zinc/97/89/16/538978916.db2.gz QZJPCVNCKIDDBD-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN CSc1ccnc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624680895 342818941 /nfs/dbraw/zinc/81/89/41/342818941.db2.gz DZOWSKPEOCICOF-YUMQZZPRSA-N 0 0 241.316 0.760 10 0 BCAERN COc1cc(N[C@H]2CCOC[C@H]2O)ncn1 ZINC000624682941 342819189 /nfs/dbraw/zinc/81/91/89/342819189.db2.gz HSKSUFALRRCBCK-JGVFFNPUSA-N 0 0 225.248 0.047 10 0 BCAERN Cc1cnc(N[C@@H]2CCOC[C@@H]2O)nc1C ZINC000624688636 342820316 /nfs/dbraw/zinc/82/03/16/342820316.db2.gz VHFYOYDARQFKRJ-ZJUUUORDSA-N 0 0 223.276 0.655 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncc(F)cn1 ZINC000624688940 342820554 /nfs/dbraw/zinc/82/05/54/342820554.db2.gz XRFCEHUJBLCKPG-SFYZADRCSA-N 0 0 213.212 0.177 10 0 BCAERN O=C(Cn1ccnc1)NC[C@H]1CCCC[C@H]1O ZINC000380219608 538987514 /nfs/dbraw/zinc/98/75/14/538987514.db2.gz LTSINIVAUBPUEK-GHMZBOCLSA-N 0 0 237.303 0.550 10 0 BCAERN CC(C)CC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-] ZINC000009970226 342830189 /nfs/dbraw/zinc/83/01/89/342830189.db2.gz MTXJNPFONCVDJF-YUMQZZPRSA-N 0 0 216.281 0.339 10 0 BCAERN CCN1CN(C(=O)N[C@@H](C)C(C)C)CC1=O ZINC000191891609 538993212 /nfs/dbraw/zinc/99/32/12/538993212.db2.gz DNSGCPSNDLWSBQ-VIFPVBQESA-N 0 0 227.308 0.862 10 0 BCAERN O=C(NCC[C@@]1(O)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000403249162 398291985 /nfs/dbraw/zinc/29/19/85/398291985.db2.gz GWKKMPQOHHDKEB-LSCVPOLPSA-N 0 0 239.315 0.690 10 0 BCAERN Cc1nccnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000380008832 538983875 /nfs/dbraw/zinc/98/38/75/538983875.db2.gz QQLBYALMJLUVOQ-NXEZZACHSA-N 0 0 207.277 0.922 10 0 BCAERN CNC(=O)c1cccnc1N[C@@H]1C[C@H]1CO ZINC000381621636 539005207 /nfs/dbraw/zinc/00/52/07/539005207.db2.gz AGJFYHHNHBBAGY-IONNQARKSA-N 0 0 221.260 0.234 10 0 BCAERN Cc1csc2nc(C)c(CS(N)(=O)=O)n12 ZINC000050349745 539010601 /nfs/dbraw/zinc/01/06/01/539010601.db2.gz PSLAUNYUMMXTQS-UHFFFAOYSA-N 0 0 245.329 0.801 10 0 BCAERN COc1ccc(C[C@H](C)S(N)(=O)=O)cc1 ZINC000050350530 539010752 /nfs/dbraw/zinc/01/07/52/539010752.db2.gz MCHZBYHXSKCDJK-QMMMGPOBSA-N 0 0 229.301 0.915 10 0 BCAERN Cn1ncc2c1CCC[C@@H]2S(N)(=O)=O ZINC000050350526 539010790 /nfs/dbraw/zinc/01/07/90/539010790.db2.gz MPHYLCSJQJZMHQ-QMMMGPOBSA-N 0 0 215.278 0.086 10 0 BCAERN COCCN1Cc2c(cccc2N)C1=O ZINC000058019287 539013426 /nfs/dbraw/zinc/01/34/26/539013426.db2.gz RSMNSIISTWEBEB-UHFFFAOYSA-N 0 0 206.245 0.871 10 0 BCAERN CCOc1ccc(CS(N)(=O)=O)cc1 ZINC000050350008 539010838 /nfs/dbraw/zinc/01/08/38/539010838.db2.gz COSKJYRTWCEXME-UHFFFAOYSA-N 0 0 215.274 0.874 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nccnc1N[C@H]1C[C@H]1C ZINC000381260114 538997404 /nfs/dbraw/zinc/99/74/04/538997404.db2.gz RRLAZEAWEGOHSU-IMSYWVGJSA-N 0 0 218.304 0.961 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000634464333 361983962 /nfs/dbraw/zinc/98/39/62/361983962.db2.gz HYSMPTDIHLJQET-LMLFDSFASA-N 0 0 227.304 0.689 10 0 BCAERN O=C(N[C@@H]1COCC[C@H]1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000634466120 361986650 /nfs/dbraw/zinc/98/66/50/361986650.db2.gz FUULKGHSDHRSOJ-RCZSTQMZSA-N 0 0 225.288 0.299 10 0 BCAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])n1cc(Cl)cn1 ZINC000710718314 539028112 /nfs/dbraw/zinc/02/81/12/539028112.db2.gz LINXZWMZTFLCBZ-NJGYIYPDSA-N 0 0 203.629 0.509 10 0 BCAERN Cc1nn(C)c(N2CC[C@H](O)C2)c1C=O ZINC000061710706 539015667 /nfs/dbraw/zinc/01/56/67/539015667.db2.gz AUDSKKARFQAGTP-QMMMGPOBSA-N 0 0 209.249 0.112 10 0 BCAERN O=S1(=O)CC[C@@H](NCc2cscn2)C1 ZINC000042221700 361973153 /nfs/dbraw/zinc/97/31/53/361973153.db2.gz RNHGSGGHTGZHRQ-SSDOTTSWSA-N 0 0 232.330 0.420 10 0 BCAERN O=S(=O)(N1CCC[C@@H]1CO)C(F)(F)F ZINC000042434525 362000043 /nfs/dbraw/zinc/00/00/43/362000043.db2.gz GEYPUXIREWDXOM-RXMQYKEDSA-N 0 0 233.211 0.293 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCOCC1(C)C ZINC000042462459 362002394 /nfs/dbraw/zinc/00/23/94/362002394.db2.gz TVNYVFNRQRACLS-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@@H](N)C(=O)OCC ZINC000233303229 342853960 /nfs/dbraw/zinc/85/39/60/342853960.db2.gz GLAMQAYRUXMKLI-IWSPIJDZSA-N 0 0 228.292 0.182 10 0 BCAERN CC1C[C@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@@H]2C1 ZINC000229909092 342854438 /nfs/dbraw/zinc/85/44/38/342854438.db2.gz CMIVIORIIAWGJS-IWSPIJDZSA-N 0 0 209.245 0.416 10 0 BCAERN OCC[C@H]1CCN(Cc2cnns2)C1 ZINC000308564774 342855175 /nfs/dbraw/zinc/85/51/75/342855175.db2.gz HCXNHUOONQBMNI-MRVPVSSYSA-N 0 0 213.306 0.742 10 0 BCAERN C[NH+](C)CCn1[n-]c2c(c1=O)CSC2 ZINC000134552353 342864349 /nfs/dbraw/zinc/86/43/49/342864349.db2.gz MVLMMZIASSFHDU-UHFFFAOYSA-N 0 0 213.306 0.897 10 0 BCAERN C[C@@H](C(=O)N1C[C@H](O)CC[C@H]1C)n1cccn1 ZINC000399169818 398304838 /nfs/dbraw/zinc/30/48/38/398304838.db2.gz GGHAEANFHOXBGP-OUAUKWLOSA-N 0 0 237.303 0.816 10 0 BCAERN CCOc1cc([C@@H](CO)NO)ccc1O ZINC000308758221 342867332 /nfs/dbraw/zinc/86/73/32/342867332.db2.gz DEPDCOOUQWKOAE-MRVPVSSYSA-N 0 0 213.233 0.803 10 0 BCAERN COC(=O)C[C@@H](NO)c1ccc(O)cc1 ZINC000308760408 342867622 /nfs/dbraw/zinc/86/76/22/342867622.db2.gz KGJLSRPAUILDFF-SECBINFHSA-N 0 0 211.217 0.975 10 0 BCAERN Clc1csc(NCc2nnn[n-]2)n1 ZINC000165016900 342868553 /nfs/dbraw/zinc/86/85/53/342868553.db2.gz TXPFUALBNGDUEW-UHFFFAOYSA-N 0 0 216.657 0.922 10 0 BCAERN C[C@H]1OCC[C@@H]1N1C(=S)N=NC1CO ZINC000134577936 342869815 /nfs/dbraw/zinc/86/98/15/342869815.db2.gz ALWSULUACGWUFB-RITPCOANSA-N 0 0 215.278 0.409 10 0 BCAERN COC(=O)[C@@H](NO)c1cccc(OC)c1 ZINC000308764873 342870107 /nfs/dbraw/zinc/87/01/07/342870107.db2.gz XQJFZDDPIPXZFJ-VIFPVBQESA-N 0 0 211.217 0.888 10 0 BCAERN Cc1ccc(C(N)=O)c(-n2ccc(N)n2)c1 ZINC000051596059 178456696 /nfs/dbraw/zinc/45/66/96/178456696.db2.gz SMPMSDIXAKMVFZ-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN O[C@@H]1CSC[C@@H]1CCN1CCOCC1 ZINC000134677281 342876129 /nfs/dbraw/zinc/87/61/29/342876129.db2.gz OXZYNRHLOWGUEV-VHSXEESVSA-N 0 0 217.334 0.433 10 0 BCAERN CN(C)Nc1cn[nH]c(=O)c1Br ZINC000165128188 342876328 /nfs/dbraw/zinc/87/63/28/342876328.db2.gz GPWUDWLWGVZPKP-UHFFFAOYSA-N 0 0 233.069 0.421 10 0 BCAERN CCOc1cc([C@H](CO)NO)ccc1O ZINC000308937664 342876887 /nfs/dbraw/zinc/87/68/87/342876887.db2.gz DEPDCOOUQWKOAE-QMMMGPOBSA-N 0 0 213.233 0.803 10 0 BCAERN C[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1O ZINC000127104450 342876902 /nfs/dbraw/zinc/87/69/02/342876902.db2.gz DHEZJRQAABKYBF-RITPCOANSA-N 0 0 211.183 0.778 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)NC2CCC2)C1 ZINC000134705414 342878413 /nfs/dbraw/zinc/87/84/13/342878413.db2.gz PPCCIRAEJLTXEK-NSHDSACASA-N 0 0 241.335 0.559 10 0 BCAERN C[C@@H](O)CNc1nc[n-]c(=O)c1Br ZINC000165189034 342880503 /nfs/dbraw/zinc/88/05/03/342880503.db2.gz YTGMPKTYVJQMBY-SCSAIBSYSA-N 0 0 248.080 0.325 10 0 BCAERN CNC(=O)CNc1ncnc(Cl)c1OC ZINC000134739307 342880985 /nfs/dbraw/zinc/88/09/85/342880985.db2.gz HLDNHTNRVZOGLV-UHFFFAOYSA-N 0 0 230.655 0.297 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C[C@@H]1CCOC1 ZINC000177335607 229497569 /nfs/dbraw/zinc/49/75/69/229497569.db2.gz FLTGTNVUUAGDSV-ZJUUUORDSA-N 0 0 215.293 0.764 10 0 BCAERN COC[C@@H](C)C(=O)NCCCn1ccnc1 ZINC000103519496 398321636 /nfs/dbraw/zinc/32/16/36/398321636.db2.gz IRQIRQIBHRMACP-SNVBAGLBSA-N 0 0 225.292 0.672 10 0 BCAERN OC[C@H]1CN(c2nc(Cl)cs2)CCO1 ZINC000165221984 342886081 /nfs/dbraw/zinc/88/60/81/342886081.db2.gz AQMRYAUSNIRKMN-ZCFIWIBFSA-N 0 0 234.708 0.994 10 0 BCAERN CN(c1ncc(CO)s1)[C@H]1CCOC1 ZINC000134787312 342888540 /nfs/dbraw/zinc/88/85/40/342888540.db2.gz TUVLVDZUFUREIA-ZETCQYMHSA-N 0 0 214.290 0.861 10 0 BCAERN CCOC(=O)c1c(C(=O)N2CCC2)cnn1C ZINC000116230906 342922629 /nfs/dbraw/zinc/92/26/29/342922629.db2.gz RTLIKDCNLFBHAB-UHFFFAOYSA-N 0 0 237.259 0.443 10 0 BCAERN O=C1CCN(C[C@@H]2CCSC2)C(=O)N1 ZINC000228621892 398325341 /nfs/dbraw/zinc/32/53/41/398325341.db2.gz UPKIERNGLAATFF-ZETCQYMHSA-N 0 0 214.290 0.681 10 0 BCAERN O=C1CCN(C[C@H]2CCSC2)C(=O)N1 ZINC000228621902 398325458 /nfs/dbraw/zinc/32/54/58/398325458.db2.gz UPKIERNGLAATFF-SSDOTTSWSA-N 0 0 214.290 0.681 10 0 BCAERN O=C1CN(C[C@H]2CCSC2)C(=O)N1 ZINC000228621883 398325487 /nfs/dbraw/zinc/32/54/87/398325487.db2.gz AKQVECSZLSIESI-ZCFIWIBFSA-N 0 0 200.263 0.291 10 0 BCAERN O=C(C[C@H]1CCCO1)N1CC[C@H](CCO)C1 ZINC000162406122 349694597 /nfs/dbraw/zinc/69/45/97/349694597.db2.gz JIUFGQHLUITFTO-GHMZBOCLSA-N 0 0 227.304 0.786 10 0 BCAERN O=C([C@H]1CCCO1)N1CC[C@H](CCO)C1 ZINC000162414053 349698148 /nfs/dbraw/zinc/69/81/48/349698148.db2.gz LKJMUIGYKCKCDL-NXEZZACHSA-N 0 0 213.277 0.396 10 0 BCAERN C[C@@H](O)[C@@H](CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000387597055 346910476 /nfs/dbraw/zinc/91/04/76/346910476.db2.gz UZIYANLGSNGBRR-QCLAVDOMSA-N 0 0 215.293 0.281 10 0 BCAERN CC(=O)N1CCNC[C@@H]1c1ccccn1 ZINC000220107988 344021246 /nfs/dbraw/zinc/02/12/46/344021246.db2.gz NZHXKWUYJLVZRB-LLVKDONJSA-N 0 0 205.261 0.574 10 0 BCAERN C[NH2+][C@H](CC(C)(C)C)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000387493969 342981176 /nfs/dbraw/zinc/98/11/76/342981176.db2.gz ZXCQRLPUGKMNLD-RKDXNWHRSA-N 0 0 244.335 0.942 10 0 BCAERN CCN1C[C@H](CO)c2c1nc(N)nc2Cl ZINC000164875080 343014606 /nfs/dbraw/zinc/01/46/06/343014606.db2.gz AIUZZNCLTZDZLM-RXMQYKEDSA-N 0 0 228.683 0.628 10 0 BCAERN C[C@@H]1C[C@H]1Nc1cncc(-n2cncn2)n1 ZINC000309820596 343020853 /nfs/dbraw/zinc/02/08/53/343020853.db2.gz WFDRHKPCTZEKCY-HTQZYQBOSA-N 0 0 216.248 0.878 10 0 BCAERN Cc1cc(C)nc(SC[C@H](O)CO)n1 ZINC000025493047 343026554 /nfs/dbraw/zinc/02/65/54/343026554.db2.gz RNQAXUZUDDIMDT-MRVPVSSYSA-N 0 0 214.290 0.539 10 0 BCAERN O=C(N[C@H]1CCSC1)[C@H]1C[C@H](F)C[NH2+]1 ZINC000306525952 323031502 /nfs/dbraw/zinc/03/15/02/323031502.db2.gz SCHNNNSVJUDCFW-BIIVOSGPSA-N 0 0 218.297 0.308 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@H]1[NH2+]CCCC1(C)C ZINC000235468525 343038842 /nfs/dbraw/zinc/03/88/42/343038842.db2.gz QEEPXAHHSHYADQ-DTWKUNHWSA-N 0 0 242.319 0.696 10 0 BCAERN CCOC(C)(C)C(=O)NCC1CC(O)C1 ZINC000384137203 343053120 /nfs/dbraw/zinc/05/31/20/343053120.db2.gz QAXKQCZVHLWNHJ-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN CCOC(=O)C1=NOC2(C1)CCOCC2 ZINC000118715349 343053166 /nfs/dbraw/zinc/05/31/66/343053166.db2.gz CQPHSVSHKKBSQA-UHFFFAOYSA-N 0 0 213.233 0.875 10 0 BCAERN COC(=O)c1cccc([C@H]([NH3+])CC(=O)[O-])c1 ZINC000002586127 343073665 /nfs/dbraw/zinc/07/36/65/343073665.db2.gz GBMGCKXRUBNWMB-SECBINFHSA-N 0 0 223.228 0.948 10 0 BCAERN Cc1nn([C@@H]2CCC[NH2+]C2)cc1C(=O)[O-] ZINC000084251611 343074176 /nfs/dbraw/zinc/07/41/76/343074176.db2.gz HYMNWVYYTVDSDL-MRVPVSSYSA-N 0 0 209.249 0.814 10 0 BCAERN Nc1ccccc1[C@@H]1C[NH2+]CCN1C(=O)[O-] ZINC000144297117 362018946 /nfs/dbraw/zinc/01/89/46/362018946.db2.gz LVSXZZXCZUSGGF-JTQLQIEISA-N 0 0 221.260 0.893 10 0 BCAERN Cc1[n-]n(-c2cc(N)cc[nH+]2)c(=O)c1F ZINC000584880217 343080804 /nfs/dbraw/zinc/08/08/04/343080804.db2.gz HJZYRNHLOAQXPF-MRVPVSSYSA-N 0 0 208.196 0.724 10 0 BCAERN Cc1[n-]n(-c2cc(N)cc[nH+]2)c(=O)c1F ZINC000584880218 343080932 /nfs/dbraw/zinc/08/09/32/343080932.db2.gz HJZYRNHLOAQXPF-QMMMGPOBSA-N 0 0 208.196 0.724 10 0 BCAERN C[NH2+]C[C@H](O)CC1(C(=O)[O-])CCCC1 ZINC000584880744 343081499 /nfs/dbraw/zinc/08/14/99/343081499.db2.gz IFAUAZSDAVNPNJ-MRVPVSSYSA-N 0 0 201.266 0.602 10 0 BCAERN CN1CCc2c(N)cc(C(=O)[O-])[nH+]c2C1 ZINC000584881576 343082385 /nfs/dbraw/zinc/08/23/85/343082385.db2.gz LWPUGGWISNWGAL-UHFFFAOYSA-N 0 0 207.233 0.350 10 0 BCAERN [NH3+]C[C@H](O)CC1(C(=O)[O-])CCCCC1 ZINC000584881414 343082494 /nfs/dbraw/zinc/08/24/94/343082494.db2.gz TYEFYBNRZFNIAD-MRVPVSSYSA-N 0 0 201.266 0.731 10 0 BCAERN O=C([O-])[C@@H]1CCc2nnn([C@H]3CC[NH2+]C3)c2C1 ZINC000584883089 343085782 /nfs/dbraw/zinc/08/57/82/343085782.db2.gz GMELRXZWOVLUSY-SFYZADRCSA-N 0 0 236.275 0.002 10 0 BCAERN CCCC(=O)N[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883751 343086891 /nfs/dbraw/zinc/08/68/91/343086891.db2.gz CWNQTEKZUXVZDP-QMMMGPOBSA-N 0 0 214.265 0.062 10 0 BCAERN CC(C)(C)C(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000584883834 343086916 /nfs/dbraw/zinc/08/69/16/343086916.db2.gz PHJBXUQHYXHZOK-UHFFFAOYSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)CC(=O)N[C@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883813 343086999 /nfs/dbraw/zinc/08/69/99/343086999.db2.gz MWPDOCXHFPXKDI-VIFPVBQESA-N 0 0 228.292 0.308 10 0 BCAERN CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C=O)O1 ZINC000013371793 343087336 /nfs/dbraw/zinc/08/73/36/343087336.db2.gz VFGWJIQTAFPNQZ-XHNCKOQMSA-N 0 0 230.260 0.857 10 0 BCAERN NC(=O)c1cc(=O)[nH]c(C(F)(F)F)c1 ZINC000306669898 362031761 /nfs/dbraw/zinc/03/17/61/362031761.db2.gz BRSQBQDZABOVNT-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CCNC(=O)N[C@H]1CCOC[C@@H]1OC ZINC000306669308 362032120 /nfs/dbraw/zinc/03/21/20/362032120.db2.gz GNUCSZNHDFVCMM-YUMQZZPRSA-N 0 0 202.254 0.109 10 0 BCAERN CCOP(=O)(OCC)[C@@H](N)C(=O)OC ZINC000141139417 343090043 /nfs/dbraw/zinc/09/00/43/343090043.db2.gz XMDHWNIHAWQDDG-ZCFIWIBFSA-N 0 0 225.181 0.710 10 0 BCAERN COC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)OC ZINC000027549672 343120731 /nfs/dbraw/zinc/12/07/31/343120731.db2.gz HGUPYDNRFPCLSC-SOSBWXJGSA-N 0 0 214.217 0.126 10 0 BCAERN CO[C@@]1(c2c[nH]c3ccccc32)NC(=O)NC1=O ZINC000014676736 343128077 /nfs/dbraw/zinc/12/80/77/343128077.db2.gz HFMPWSSOWNDCKQ-GFCCVEGCSA-N 0 0 245.238 0.807 10 0 BCAERN OC[C@H]1O[C@@H](OCc2ccccc2)C[C@@H]1O ZINC000014962981 343136207 /nfs/dbraw/zinc/13/62/07/343136207.db2.gz VRCMMOBWQOWSGG-QJPTWQEYSA-N 0 0 224.256 0.671 10 0 BCAERN COC(=O)c1cn(-c2cccnc2)nn1 ZINC000029127611 343136443 /nfs/dbraw/zinc/13/64/43/343136443.db2.gz JTRZBOODLNEROC-UHFFFAOYSA-N 0 0 204.189 0.449 10 0 BCAERN COC(=O)C[C@H]1CNc2nc(N)nc(Cl)c21 ZINC000165144816 343137108 /nfs/dbraw/zinc/13/71/08/343137108.db2.gz ONLGIYYYGQCXCJ-BYPYZUCNSA-N 0 0 242.666 0.784 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCCc2nnc[nH]2)O1 ZINC000130558018 343181502 /nfs/dbraw/zinc/18/15/02/343181502.db2.gz KGUUSYZDSSZVBR-RKDXNWHRSA-N 0 0 238.291 0.421 10 0 BCAERN CCCN(C(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000134915506 343191747 /nfs/dbraw/zinc/19/17/47/343191747.db2.gz DXFQHUDVLMEFPQ-VIFPVBQESA-N 0 0 212.293 0.770 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCOC1)[C@@H]1CCCO1 ZINC000069345511 136278220 /nfs/dbraw/zinc/27/82/20/136278220.db2.gz GZZCPIRTJANOBQ-AEJSXWLSSA-N 0 0 213.277 0.707 10 0 BCAERN CN(CC(=O)NCc1ccccc1)N=O ZINC000238311381 343255213 /nfs/dbraw/zinc/25/52/13/343255213.db2.gz LZOQNZCMQOJFHO-UHFFFAOYSA-N 0 0 207.233 0.916 10 0 BCAERN CSc1nc(N)n(C(=O)N(C)C)n1 ZINC000238438211 343257097 /nfs/dbraw/zinc/25/70/97/343257097.db2.gz KRGJLCUYTKDDJS-UHFFFAOYSA-N 0 0 201.255 0.112 10 0 BCAERN COC(=O)[C@H](Cc1c[nH]c(=S)[nH]1)N(C)C ZINC000034062647 343263883 /nfs/dbraw/zinc/26/38/83/343263883.db2.gz RRTOEEXBIOEGRQ-ZETCQYMHSA-N 0 0 229.305 0.718 10 0 in-vitro BCAERN O=C1CCN(Cc2cccnc2)C(=O)C1 ZINC000034103351 343264791 /nfs/dbraw/zinc/26/47/91/343264791.db2.gz JPACICCUYSDIGA-UHFFFAOYSA-N 0 0 204.229 0.773 10 0 BCAERN O=S1(=O)CS(=O)(=O)c2ccccc21 ZINC000034153437 343265460 /nfs/dbraw/zinc/26/54/60/343265460.db2.gz RMLMPZCKCXISTB-UHFFFAOYSA-N 0 0 218.255 0.205 10 0 BCAERN COC(=O)C[C@H](C(=O)OC)C1=CCOCC1 ZINC000145819784 343267854 /nfs/dbraw/zinc/26/78/54/343267854.db2.gz WXCTUANBSNUNBZ-VIFPVBQESA-N 0 0 228.244 0.685 10 0 BCAERN CC[C@H]1CCCCCN1S(N)(=O)=O ZINC000151547251 362149081 /nfs/dbraw/zinc/14/90/81/362149081.db2.gz QAFOMUCNQXKXLA-QMMMGPOBSA-N 0 0 206.311 0.845 10 0 BCAERN NNC(=S)C(=O)Nc1ccc(F)cc1 ZINC000034583629 343275525 /nfs/dbraw/zinc/27/55/25/343275525.db2.gz JQVLCUIYHFHQPB-UHFFFAOYSA-N 0 0 213.237 0.555 10 0 BCAERN CC(=O)Nc1nc2nc[nH]c2c(=S)[nH]1 ZINC000034612343 343275827 /nfs/dbraw/zinc/27/58/27/343275827.db2.gz FVCDDDCJIQMYMK-UHFFFAOYSA-N 0 0 209.234 0.600 10 0 BCAERN CCOC(=O)/C=C/C(C)(C)[C@H]1C[C@H](O)C(=O)O1 ZINC000200943544 343319695 /nfs/dbraw/zinc/31/96/95/343319695.db2.gz MUBVREJMNCSCCJ-VFPASMGPSA-N 0 0 242.271 0.808 10 0 BCAERN COC(=O)Cc1ccc(Cl)[n+]([O-])c1 ZINC000200467596 343295626 /nfs/dbraw/zinc/29/56/26/343295626.db2.gz JBTIEBLLTRRVIM-UHFFFAOYSA-N 0 0 201.609 0.689 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@@H](O)C1 ZINC000299907085 349805972 /nfs/dbraw/zinc/80/59/72/349805972.db2.gz HWXWZYBHIYIZCY-YIZRAAEISA-N 0 0 201.266 0.552 10 0 BCAERN COC(=O)c1nc2ccccn2c1CO ZINC000038951568 343380778 /nfs/dbraw/zinc/38/07/78/343380778.db2.gz CJLZINHNAPILDJ-UHFFFAOYSA-N 0 0 206.201 0.613 10 0 BCAERN Cc1c(O)c(=O)ccn1NC(=O)c1cccnc1 ZINC000039072979 343381340 /nfs/dbraw/zinc/38/13/40/343381340.db2.gz SHXAGGQUMWCSPQ-UHFFFAOYSA-N 0 0 245.238 0.641 10 0 BCAERN CCc1[nH]c(SCCO)cc(=O)c1O ZINC000039097699 343382359 /nfs/dbraw/zinc/38/23/59/343382359.db2.gz VQABTUZHHOCNRK-UHFFFAOYSA-N 0 0 215.274 0.727 10 0 BCAERN COC(=O)c1cccc(N2CC(O)C2)c1 ZINC000149138733 343422223 /nfs/dbraw/zinc/42/22/23/343422223.db2.gz LJGUZOZHVMXVEC-UHFFFAOYSA-N 0 0 207.229 0.654 10 0 BCAERN O=C(CO)Nc1cc2c(cc1F)CC(=O)N2 ZINC000039124238 343385929 /nfs/dbraw/zinc/38/59/29/343385929.db2.gz ODJZIOGSVANKOZ-UHFFFAOYSA-N 0 0 224.191 0.251 10 0 BCAERN CC[C@H](C(=O)OC)N(C)C[C@H]1CN(C)CCO1 ZINC000609261628 343396440 /nfs/dbraw/zinc/39/64/40/343396440.db2.gz TUQGOKCLVHTFGY-GHMZBOCLSA-N 0 0 244.335 0.200 10 0 BCAERN CC1(CCS(=O)(=O)N2CCOCC2)CC1 ZINC000335690310 136324870 /nfs/dbraw/zinc/32/48/70/136324870.db2.gz ZTOFICVTJYYTMD-UHFFFAOYSA-N 0 0 233.333 0.839 10 0 BCAERN COC1CCN(C(=O)N[C@H](C)CO)CC1 ZINC000349300466 136339162 /nfs/dbraw/zinc/33/91/62/136339162.db2.gz SOFAEWBZFHDQJZ-MRVPVSSYSA-N 0 0 216.281 0.188 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(Cc2ccn(C)n2)C1 ZINC000334745523 343434889 /nfs/dbraw/zinc/43/48/89/343434889.db2.gz HKCLVUDCEOSNQW-MWLCHTKSSA-N 0 0 209.293 0.623 10 0 BCAERN CCONC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000166527016 136357485 /nfs/dbraw/zinc/35/74/85/136357485.db2.gz QTXRUGVXNQKVPB-SNVBAGLBSA-N 0 0 227.308 0.818 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cscn1 ZINC000350269178 136357644 /nfs/dbraw/zinc/35/76/44/136357644.db2.gz QZTPIYZKJJCAMA-BDAKNGLRSA-N 0 0 214.290 0.071 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(=O)[O-] ZINC000083889420 343505765 /nfs/dbraw/zinc/50/57/65/343505765.db2.gz RDKBVHOBWZAMOK-MRVPVSSYSA-N 0 0 214.265 0.014 10 0 BCAERN O=C(OCc1ccccc1)[C@@H]1COCCN1 ZINC000044560002 343507015 /nfs/dbraw/zinc/50/70/15/343507015.db2.gz DWBKKSPJNXBNNS-NSHDSACASA-N 0 0 221.256 0.718 10 0 BCAERN NC(=O)N1CCC[C@@H](c2ccnnc2)C1 ZINC000616619226 343523457 /nfs/dbraw/zinc/52/34/57/343523457.db2.gz DCCKOPXYODWGPO-SECBINFHSA-N 0 0 206.249 0.735 10 0 BCAERN [NH3+]CCN1CCCCC[C@@H]1c1nnn[n-]1 ZINC000616625276 343524946 /nfs/dbraw/zinc/52/49/46/343524946.db2.gz XTRXDDDATDZBMH-MRVPVSSYSA-N 0 0 210.285 0.076 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2cocn2)C1 ZINC000616631288 343527172 /nfs/dbraw/zinc/52/71/72/343527172.db2.gz VXLKEHVTFNEBKR-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cnoc2)C1 ZINC000616650215 343530921 /nfs/dbraw/zinc/53/09/21/343530921.db2.gz AGPISYCSXURDTP-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN COC(=O)c1nc2cc(F)ccc2[nH]c1=O ZINC000045672838 343532951 /nfs/dbraw/zinc/53/29/51/343532951.db2.gz HNRYDKNQRQRMIZ-UHFFFAOYSA-N 0 0 222.175 0.849 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](CO)C1 ZINC000616662225 343533944 /nfs/dbraw/zinc/53/39/44/343533944.db2.gz YZFUXODBDQIDLM-MRVPVSSYSA-N 0 0 203.238 0.084 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ncc[nH]2)CC1 ZINC000616666098 343534002 /nfs/dbraw/zinc/53/40/02/343534002.db2.gz GLGJIIURALIWCR-SECBINFHSA-N 0 0 209.249 0.720 10 0 BCAERN CCN1C[C@@H](S(N)(=O)=O)Cc2ccccc21 ZINC000616672299 343534550 /nfs/dbraw/zinc/53/45/50/343534550.db2.gz HKMKHWVNFNEPEP-JTQLQIEISA-N 0 0 240.328 0.726 10 0 BCAERN CO[C@H]1c2ccccc2CCN1S(N)(=O)=O ZINC000616679630 343535504 /nfs/dbraw/zinc/53/55/04/343535504.db2.gz GDRHOXDDJYUISO-JTQLQIEISA-N 0 0 242.300 0.393 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000616688206 343537078 /nfs/dbraw/zinc/53/70/78/343537078.db2.gz NDYGXVLBXYLZAR-WYFGTUCQSA-N 0 0 227.304 0.546 10 0 BCAERN O=c1nc2n(C[C@H]3CCOC3)cccc-2o1 ZINC000203796425 343546320 /nfs/dbraw/zinc/54/63/20/343546320.db2.gz AAHDAJMTJKVCSR-MRVPVSSYSA-N 0 0 220.228 0.978 10 0 BCAERN CCC[C@@H]1SCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000135034889 343565586 /nfs/dbraw/zinc/56/55/86/343565586.db2.gz XHXWKMYPPARFOU-SCZZXKLOSA-N 0 0 242.344 0.824 10 0 BCAERN CCc1nc(CN2C[C@H](C)C[C@@H](O)C2)no1 ZINC000401485015 529737313 /nfs/dbraw/zinc/73/73/13/529737313.db2.gz CCNCGTUBCJBWOS-RKDXNWHRSA-N 0 0 225.292 0.835 10 0 BCAERN CN1CCN(S(=O)(=O)CC(F)(F)F)CC1 ZINC000335860947 344034461 /nfs/dbraw/zinc/03/44/61/344034461.db2.gz SAGURJCGVAHKDW-UHFFFAOYSA-N 0 0 246.254 0.126 10 0 BCAERN COc1nscc1Cn1cnc(N)n1 ZINC000711588427 537782508 /nfs/dbraw/zinc/78/25/08/537782508.db2.gz XHBDQYKJFCCIJO-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN Nc1cn(C[C@@H]2CCC3(CCC3)O2)nn1 ZINC000712443109 537788057 /nfs/dbraw/zinc/78/80/57/537788057.db2.gz LZJZZFVVNVPSKY-QMMMGPOBSA-N 0 0 208.265 0.962 10 0 BCAERN C[C@@H](c1nnc(Cl)o1)S(C)(=O)=O ZINC000157783147 343592348 /nfs/dbraw/zinc/59/23/48/343592348.db2.gz HQTZKKDQUIKYQQ-VKHMYHEASA-N 0 0 210.642 0.829 10 0 BCAERN CC(=O)[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000049587187 343603973 /nfs/dbraw/zinc/60/39/73/343603973.db2.gz GTDHJYGFERADIU-LLVKDONJSA-N 0 0 229.276 0.947 10 0 BCAERN COc1ccc(CN2CC[C@H]([NH3+])C2=O)cc1 ZINC000049647303 343604856 /nfs/dbraw/zinc/60/48/56/343604856.db2.gz HAGJMFSHYXVTPW-NSHDSACASA-N 0 0 220.272 0.755 10 0 BCAERN C[C@@H]1COCCN1C(=O)[C@H]1CCNCC1(F)F ZINC000335866877 344035904 /nfs/dbraw/zinc/03/59/04/344035904.db2.gz MZSBQCRMDKETOP-RKDXNWHRSA-N 0 0 248.273 0.479 10 0 BCAERN CO[C@@H]1C[N@H+](C[C@@H](O)C(C)C)[C@](C)(C(=O)[O-])C1 ZINC000634695329 343622940 /nfs/dbraw/zinc/62/29/40/343622940.db2.gz SOCQBKNIXBGOET-UMNHJUIQSA-N 0 0 245.319 0.567 10 0 BCAERN CO[C@@H]1C[N@H+](C[C@@H](O)C(C)C)[C@@](C)(C(=O)[O-])C1 ZINC000634695326 343622970 /nfs/dbraw/zinc/62/29/70/343622970.db2.gz SOCQBKNIXBGOET-HOSYDEDBSA-N 0 0 245.319 0.567 10 0 BCAERN CO[C@@H]1C[N@H+](C[C@H](O)C(C)C)[C@](C)(C(=O)[O-])C1 ZINC000634695328 343623204 /nfs/dbraw/zinc/62/32/04/343623204.db2.gz SOCQBKNIXBGOET-NHCYSSNCSA-N 0 0 245.319 0.567 10 0 BCAERN O=C1C[C@@H](c2ccc(F)cc2)[C@@H](O)CN1 ZINC000205372925 343625793 /nfs/dbraw/zinc/62/57/93/343625793.db2.gz GKITZAPWENCDNF-UWVGGRQHSA-N 0 0 209.220 0.790 10 0 BCAERN O=c1[nH]ccnc1-n1cc(Br)cn1 ZINC000165533286 343659066 /nfs/dbraw/zinc/65/90/66/343659066.db2.gz VLFHETDZYPEFKH-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN Cc1cc(N[C@@H]2C[C@H]2CO)cc(C#N)n1 ZINC000379975171 343662362 /nfs/dbraw/zinc/66/23/62/343662362.db2.gz CYNYODSJBJGCPN-GZMMTYOYSA-N 0 0 203.245 0.476 10 0 BCAERN COC(=O)c1nnc([C@H]2CCCOC2)o1 ZINC000165550844 343691083 /nfs/dbraw/zinc/69/10/83/343691083.db2.gz MFXAUEGNVJWWKK-LURJTMIESA-N 0 0 212.205 0.750 10 0 BCAERN COc1cc(F)c(C[C@H]([NH3+])C(=O)[O-])cc1OC ZINC000059039817 343704502 /nfs/dbraw/zinc/70/45/02/343704502.db2.gz DFOGJHFCUVXMFI-QMMMGPOBSA-N 0 0 243.234 0.797 10 0 BCAERN COC(OC)[C@H]1CCNc2c(N)cnn21 ZINC000300018943 537802499 /nfs/dbraw/zinc/80/24/99/537802499.db2.gz XRXJGFINBJEMDZ-SSDOTTSWSA-N 0 0 212.253 0.441 10 0 BCAERN OCc1ccccc1OC[C@@H]1COCO1 ZINC000097944023 343740711 /nfs/dbraw/zinc/74/07/11/343740711.db2.gz ZOVHPPFQNMMRER-JTQLQIEISA-N 0 0 210.229 0.931 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCC[C@H](O)C1)n1cccn1 ZINC000620195743 343713114 /nfs/dbraw/zinc/71/31/14/343713114.db2.gz SUNNWWWEVMTGCF-VWYCJHECSA-N 0 0 237.303 0.864 10 0 BCAERN O=S1(=O)CC[C@@H](c2nnc(Cl)o2)C1 ZINC000157788789 343722486 /nfs/dbraw/zinc/72/24/86/343722486.db2.gz LQDSBLXPMBBQLE-SCSAIBSYSA-N 0 0 222.653 0.625 10 0 BCAERN COCC(=O)N(C)Cc1cccnc1OC ZINC000097942257 343732487 /nfs/dbraw/zinc/73/24/87/343732487.db2.gz MBRULIRPBPGSFS-UHFFFAOYSA-N 0 0 224.260 0.695 10 0 BCAERN CCCCn1c(=O)c(N)cn(CC)c1=O ZINC000082614723 537808784 /nfs/dbraw/zinc/80/87/84/537808784.db2.gz JGTVWSBBHWLKAW-UHFFFAOYSA-N 0 0 211.265 0.412 10 0 BCAERN CCn1cc(C(=O)c2cn(C)cn2)cn1 ZINC000234247573 343747163 /nfs/dbraw/zinc/74/71/63/343747163.db2.gz ILQAGMYPFFZMNJ-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN C[C@H]1CCN(c2nc(N)ns2)C[C@H]1O ZINC000299910995 349866295 /nfs/dbraw/zinc/86/62/95/349866295.db2.gz MMOMNQLATFJMAD-NTSWFWBYSA-N 0 0 214.294 0.327 10 0 BCAERN O=C1CNC(=O)N1CC=C(Cl)Cl ZINC000407299216 343853113 /nfs/dbraw/zinc/85/31/13/343853113.db2.gz LTNVQUFPCSSRPC-UHFFFAOYSA-N 0 0 209.032 0.857 10 0 BCAERN COc1cccc2c1C[NH2+][C@H](C(=O)[O-])C2 ZINC000145822384 537824232 /nfs/dbraw/zinc/82/42/32/537824232.db2.gz BVGCAFWAYVZXAR-VIFPVBQESA-N 0 0 207.229 0.794 10 0 BCAERN Cc1cn(CC(=O)NC(C)(C)C)nc1N ZINC000069760192 537831895 /nfs/dbraw/zinc/83/18/95/537831895.db2.gz AJPOEBUWRPGVKG-UHFFFAOYSA-N 0 0 210.281 0.688 10 0 BCAERN C[C@@H](C(=O)N(C)C)n1cc(Cl)c(N)n1 ZINC000069759578 537831999 /nfs/dbraw/zinc/83/19/99/537831999.db2.gz XTUDZEDKHKOULP-YFKPBYRVSA-N 0 0 216.672 0.768 10 0 BCAERN CCCNC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759658 537832107 /nfs/dbraw/zinc/83/21/07/537832107.db2.gz SDZSDFZWMPDEJG-UHFFFAOYSA-N 0 0 216.672 0.645 10 0 BCAERN COC(=O)c1cn(Cc2ccns2)nn1 ZINC000603224318 349888745 /nfs/dbraw/zinc/88/87/45/349888745.db2.gz RBXLWYJZRLPOPS-UHFFFAOYSA-N 0 0 224.245 0.570 10 0 BCAERN Cc1[nH]nc(NC(=O)[C@H]2CNC(=O)C2)c1C ZINC000157078727 343910101 /nfs/dbraw/zinc/91/01/01/343910101.db2.gz VOOGMMGUCZLRTH-SSDOTTSWSA-N 0 0 222.248 0.101 10 0 BCAERN COC(=O)c1cn(C[C@H]2CC(C)(C)CO2)nn1 ZINC000603236252 349893047 /nfs/dbraw/zinc/89/30/47/349893047.db2.gz WCNYTDLVUAVZCC-MRVPVSSYSA-N 0 0 239.275 0.880 10 0 BCAERN CN(c1cc(N)ns1)C(C)(C)CO ZINC000234332672 343941627 /nfs/dbraw/zinc/94/16/27/343941627.db2.gz XQQOSFRYTMXGLC-UHFFFAOYSA-N 0 0 201.295 0.932 10 0 BCAERN O=C1C[C@H](O)CN1CCc1cscn1 ZINC000069973145 343945599 /nfs/dbraw/zinc/94/55/99/343945599.db2.gz DIXUDTXVPCFXFR-QMMMGPOBSA-N 0 0 212.274 0.279 10 0 BCAERN CNC(=O)CNc1cc(SC)ncn1 ZINC000234356750 343947702 /nfs/dbraw/zinc/94/77/02/343947702.db2.gz PMJSXSNSQXLUEF-UHFFFAOYSA-N 0 0 212.278 0.356 10 0 BCAERN COC(=O)c1cn(Cc2ncc(C)cn2)nn1 ZINC000603246209 349898751 /nfs/dbraw/zinc/89/87/51/349898751.db2.gz ITYMORWGYJWOJA-UHFFFAOYSA-N 0 0 233.231 0.211 10 0 BCAERN C[C@H](N/C=C\C(=O)[O-])C1CC[NH+](C)CC1 ZINC000396472651 347021762 /nfs/dbraw/zinc/02/17/62/347021762.db2.gz CIMLNKFLARSKEL-RWIWAZIYSA-N 0 0 212.293 0.905 10 0 BCAERN CN1CCSC[C@H]1c1nsc(N)n1 ZINC000234365016 343954218 /nfs/dbraw/zinc/95/42/18/343954218.db2.gz WFUKKWLWISRHRS-YFKPBYRVSA-N 0 0 216.335 0.840 10 0 BCAERN NC(=S)[C@H]1CCCN1S(=O)(=O)C1CC1 ZINC000070908999 343957243 /nfs/dbraw/zinc/95/72/43/343957243.db2.gz UPTDOHKFTGRFLA-SSDOTTSWSA-N 0 0 234.346 0.229 10 0 BCAERN CC(=O)NC1CN(C(=O)NC2CCC2)C1 ZINC000335769597 192068507 /nfs/dbraw/zinc/06/85/07/192068507.db2.gz BBROIQDUTWSKNI-UHFFFAOYSA-N 0 0 211.265 0.069 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H](CO)C(C)(C)O ZINC000034569505 347023714 /nfs/dbraw/zinc/02/37/14/347023714.db2.gz ZCNIHVVSMKRMGN-ZETCQYMHSA-N 0 0 219.281 0.643 10 0 BCAERN Nc1ncnc(N[C@@H]2C[C@H]2CO)c1Cl ZINC000306249737 344088135 /nfs/dbraw/zinc/08/81/35/344088135.db2.gz YBRPHNIULZMVJY-CRCLSJGQSA-N 0 0 214.656 0.505 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)OC(C)C)CCO1 ZINC000157041747 323068446 /nfs/dbraw/zinc/06/84/46/323068446.db2.gz LPEDISDKTHOYCY-MRVPVSSYSA-N 0 0 231.248 0.405 10 0 BCAERN COC(=O)c1ncc(OCCF)nc1N ZINC000215577415 344129242 /nfs/dbraw/zinc/12/92/42/344129242.db2.gz QUTHZYVKYYYEDH-UHFFFAOYSA-N 0 0 215.184 0.194 10 0 BCAERN COC(=O)C(C)(C)[C@@H]1CC[C@H](O)CO1 ZINC000215621280 349904365 /nfs/dbraw/zinc/90/43/65/349904365.db2.gz WBXXFAOFOPOSPH-YUMQZZPRSA-N 0 0 202.250 0.726 10 0 BCAERN COC(=O)N1CCN[C@H](c2cccnc2)C1 ZINC000309952270 344151433 /nfs/dbraw/zinc/15/14/33/344151433.db2.gz GRETVQPFJOBHPA-JTQLQIEISA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)c1cnc(N[C@H]2CCO[C@H]2C)cn1 ZINC000234597451 344155324 /nfs/dbraw/zinc/15/53/24/344155324.db2.gz HHFDUXVNTNJLTC-YUMQZZPRSA-N 0 0 237.259 0.853 10 0 BCAERN COC[C@H](N)c1nc2nccnc2s1 ZINC000234702755 344209698 /nfs/dbraw/zinc/20/96/98/344209698.db2.gz LQKLXEKWKAQMCU-YFKPBYRVSA-N 0 0 210.262 0.733 10 0 BCAERN NNC(=O)c1cc(Cl)c(N)c2c1OCCC2 ZINC000218086461 344217887 /nfs/dbraw/zinc/21/78/87/344217887.db2.gz NFXVZQDQVSGWSD-UHFFFAOYSA-N 0 0 241.678 0.851 10 0 BCAERN COc1ccccc1[C@]1(CN)NN=C(C)O1 ZINC000215644808 349905492 /nfs/dbraw/zinc/90/54/92/349905492.db2.gz UHUAKYOECDLCJJ-LLVKDONJSA-N 0 0 221.260 0.760 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nc(C(N)=O)ccc1N ZINC000165928517 344232547 /nfs/dbraw/zinc/23/25/47/344232547.db2.gz JDFWDXFSYBGDHJ-SVGQVSJJSA-N 0 0 206.249 0.583 10 0 BCAERN O=Cc1ccc(N2CC[C@@H](CO)C2)nc1 ZINC000165888801 344185826 /nfs/dbraw/zinc/18/58/26/344185826.db2.gz AKSZRONNERHKPG-SNVBAGLBSA-N 0 0 206.245 0.713 10 0 BCAERN CN(CC(=O)[O-])C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000127493760 344192017 /nfs/dbraw/zinc/19/20/17/344192017.db2.gz NVDQVXMCSPATTF-JTQLQIEISA-N 0 0 214.265 0.062 10 0 BCAERN O=C([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 ZINC000149423151 347043667 /nfs/dbraw/zinc/04/36/67/347043667.db2.gz BWRNILMKSKUDJL-SFYZADRCSA-N 0 0 218.274 0.169 10 0 BCAERN Cn1cc(CC(=O)c2cnccn2)nn1 ZINC000236112395 344298614 /nfs/dbraw/zinc/29/86/14/344298614.db2.gz WNRZJDHAKQAWGV-UHFFFAOYSA-N 0 0 203.205 0.031 10 0 BCAERN CCN1CC(=O)N[C@@H]2C[C@@H](C(=O)[O-])CC[C@@H]21 ZINC000088611775 344240939 /nfs/dbraw/zinc/24/09/39/344240939.db2.gz VYUCVWWZWYJTIK-YIZRAAEISA-N 0 0 226.276 0.060 10 0 BCAERN COCCCOCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000180995849 347045496 /nfs/dbraw/zinc/04/54/96/347045496.db2.gz IKCPHHAGVBFMBQ-PHIMTYICSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)CCCn1c(C=O)ccc1CO ZINC000027885958 344314879 /nfs/dbraw/zinc/31/48/79/344314879.db2.gz MVEDTIUURDNQDC-UHFFFAOYSA-N 0 0 225.244 0.746 10 0 BCAERN COC(=O)CCC(=O)Nc1cc(C=O)ccn1 ZINC000220104096 344315451 /nfs/dbraw/zinc/31/54/51/344315451.db2.gz JUQZGWMFYHMDPH-UHFFFAOYSA-N 0 0 236.227 0.786 10 0 BCAERN CSCCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000600592973 344331635 /nfs/dbraw/zinc/33/16/35/344331635.db2.gz RNBGKKSAGSDTBL-IUCAKERBSA-N 0 0 233.333 0.396 10 0 BCAERN Nc1cnc(Cl)c(C(=O)NCCO)c1 ZINC000236348573 344356112 /nfs/dbraw/zinc/35/61/12/344356112.db2.gz RIBLFSMODJAZJR-UHFFFAOYSA-N 0 0 215.640 0.039 10 0 BCAERN CC[C@@]1(C(=O)N(C)[C@H](C)C(=O)[O-])CCC[NH2+]1 ZINC000215341689 344437047 /nfs/dbraw/zinc/43/70/47/344437047.db2.gz QJEHAYPQMQLFNF-KCJUWKMLSA-N 0 0 228.292 0.450 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)NCC(C)C ZINC000153728385 537845548 /nfs/dbraw/zinc/84/55/48/537845548.db2.gz RAGPYYVNPUMUEM-VIFPVBQESA-N 0 0 227.308 0.562 10 0 BCAERN COc1cc(S(N)(=O)=O)ccc1C ZINC000143118808 344403048 /nfs/dbraw/zinc/40/30/48/344403048.db2.gz PDZOTOVIFNGNPS-UHFFFAOYSA-N 0 0 201.247 0.651 10 0 BCAERN C[NH2+]CCNc1nc[n-]c(=O)c1Br ZINC000166034770 344407091 /nfs/dbraw/zinc/40/70/91/344407091.db2.gz PUBWLXQPEVWTGQ-UHFFFAOYSA-N 0 0 247.096 0.164 10 0 BCAERN C[C@H]1OCCN(Cc2noc(CN)n2)[C@H]1C ZINC000380495198 344410771 /nfs/dbraw/zinc/41/07/71/344410771.db2.gz CKGIUOWXHLJPJH-JGVFFNPUSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)C[C@H]1CO ZINC000622222268 344454238 /nfs/dbraw/zinc/45/42/38/344454238.db2.gz VEIVHJADDJABKF-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H](C[NH3+])Nc1nc[n-]c(=O)c1Br ZINC000166064181 344468738 /nfs/dbraw/zinc/46/87/38/344468738.db2.gz LORQOHWGQGUGSK-SCSAIBSYSA-N 0 0 247.096 0.292 10 0 BCAERN CS(=O)(=O)c1ccc(N)c(CO)c1 ZINC000127597608 344570213 /nfs/dbraw/zinc/57/02/13/344570213.db2.gz BKBYVHCKAUPORO-UHFFFAOYSA-N 0 0 201.247 0.165 10 0 BCAERN Cn1cc(-c2c[nH]c(=NN)c(F)c2)cn1 ZINC000139785398 344559125 /nfs/dbraw/zinc/55/91/25/344559125.db2.gz HRJBHHOTXRILFE-UHFFFAOYSA-N 0 0 207.212 0.907 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)N(C)[C@H](C)CO)C1 ZINC000338633505 344567255 /nfs/dbraw/zinc/56/72/55/344567255.db2.gz WXWXMVJNISVMEE-MNOVXSKESA-N 0 0 243.351 0.493 10 0 BCAERN CCOC(=O)Cc1cc(C#N)c(N)cn1 ZINC000396049367 344590186 /nfs/dbraw/zinc/59/01/86/344590186.db2.gz BKGQSFPNFGFARS-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN O=C(CN1CCSC1=O)[C@H]1CCOC1 ZINC000158298300 344582596 /nfs/dbraw/zinc/58/25/96/344582596.db2.gz FXYQUXGGMHPUDG-ZETCQYMHSA-N 0 0 215.274 0.761 10 0 BCAERN COC(=O)c1ccc(C#N)c(C=O)c1O ZINC000396139887 344614992 /nfs/dbraw/zinc/61/49/92/344614992.db2.gz WTEYQYFSOYGIAH-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(F)c1OC ZINC000396118086 344607443 /nfs/dbraw/zinc/60/74/43/344607443.db2.gz GSCBBVLRCNPKMX-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COc1cc(S(N)(=O)=O)c(F)c(F)c1F ZINC000396119081 344607906 /nfs/dbraw/zinc/60/79/06/344607906.db2.gz OJYHPBWWVKATBL-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN CN(Cc1cnn(C)c1)[C@@H]1CCCC1=O ZINC000050152948 344649941 /nfs/dbraw/zinc/64/99/41/344649941.db2.gz HDGZMJSPVMYZGJ-SNVBAGLBSA-N 0 0 207.277 0.974 10 0 BCAERN C[C@H]1C[N@H+](C[C@@](C)(O)C(=O)[O-])CCS1 ZINC000220981896 344655374 /nfs/dbraw/zinc/65/53/74/344655374.db2.gz ZQQPXLRCJZQDAX-IONNQARKSA-N 0 0 219.306 0.259 10 0 BCAERN Cn1nc([C@H]2CCS(=O)(=O)C2)[nH]c1=S ZINC000127805033 344657049 /nfs/dbraw/zinc/65/70/49/344657049.db2.gz JUKBWRVPPVJPGY-YFKPBYRVSA-N 0 0 233.318 0.006 10 0 BCAERN C[C@H](c1nn(C)c(=S)[nH]1)S(C)(=O)=O ZINC000127809834 344657957 /nfs/dbraw/zinc/65/79/57/344657957.db2.gz NFAVTLOJGKJIAK-SCSAIBSYSA-N 0 0 221.307 0.209 10 0 BCAERN Cn1nc([C@@H]2COCCO2)[nH]c1=S ZINC000127815528 344659140 /nfs/dbraw/zinc/65/91/40/344659140.db2.gz LEPCANBPFWURCE-YFKPBYRVSA-N 0 0 201.251 0.192 10 0 BCAERN COC(=O)Cc1cc(F)c(C#N)c(CO)c1 ZINC000396147127 344620476 /nfs/dbraw/zinc/62/04/76/344620476.db2.gz DVSCYIKLBWPHNX-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(C#N)c(F)cc1CO ZINC000396148265 344621425 /nfs/dbraw/zinc/62/14/25/344621425.db2.gz GZBKKVZONOWLQN-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)c1cc(N)cc(C#N)c1N ZINC000396152066 344624703 /nfs/dbraw/zinc/62/47/03/344624703.db2.gz MLBJBJVJVIPBMF-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN CCOC(=O)c1cc(C#N)c(N)cc1N ZINC000396156510 344628136 /nfs/dbraw/zinc/62/81/36/344628136.db2.gz SFMLYIIVCVBWSM-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1cc(C=O)cc(O)c1C#N ZINC000396162693 344634826 /nfs/dbraw/zinc/63/48/26/344634826.db2.gz QRAOKSDKFLHOGE-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)CC(C)=O ZINC000049375477 344640275 /nfs/dbraw/zinc/64/02/75/344640275.db2.gz VFIOSNDKLZLAFI-ZETCQYMHSA-N 0 0 201.222 0.033 10 0 BCAERN Cc1ccc(N(N)S(C)(=O)=O)c(C)c1 ZINC000071519036 178701192 /nfs/dbraw/zinc/70/11/92/178701192.db2.gz XBJMMAUCZVKXNY-UHFFFAOYSA-N 0 0 214.290 0.943 10 0 BCAERN CC(=O)c1cnc(N2CCNC(=O)C2)s1 ZINC000054861624 344733568 /nfs/dbraw/zinc/73/35/68/344733568.db2.gz WJMXPRALLIANOO-UHFFFAOYSA-N 0 0 225.273 0.282 10 0 BCAERN NS(=O)(=O)c1ccc(CO)cc1Cl ZINC000117166375 344741693 /nfs/dbraw/zinc/74/16/93/344741693.db2.gz KUFPRKJCAMTFFZ-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN COc1ccc(-c2n[nH]c(=O)s2)cn1 ZINC000235011047 344745245 /nfs/dbraw/zinc/74/52/45/344745245.db2.gz QVQDOXIUHFWJDA-UHFFFAOYSA-N 0 0 209.230 0.902 10 0 BCAERN O=C1CCCC[C@H]1N1CCO[C@@H](CO)C1 ZINC000221152636 344687797 /nfs/dbraw/zinc/68/77/97/344687797.db2.gz POLOJJMUGGBVPI-NXEZZACHSA-N 0 0 213.277 0.191 10 0 BCAERN CCN(C)C(=O)N1C[C@@H](CO)OC(C)(C)C1 ZINC000158648222 344706425 /nfs/dbraw/zinc/70/64/25/344706425.db2.gz GWTKYODXRVNCSO-VIFPVBQESA-N 0 0 230.308 0.530 10 0 BCAERN Cc1n[nH]c(NS(=O)(=O)C2CC2)c1C ZINC000158655245 344708329 /nfs/dbraw/zinc/70/83/29/344708329.db2.gz FMXVNXHFHXIBGW-UHFFFAOYSA-N 0 0 215.278 0.931 10 0 BCAERN CC(C)[C@H](C)NC(=O)NCC(=O)NC1CC1 ZINC000055071626 534969726 /nfs/dbraw/zinc/96/97/26/534969726.db2.gz HNJYNBDDQUCWFH-QMMMGPOBSA-N 0 0 227.308 0.609 10 0 BCAERN CC1(C)CC[C@@H](C[NH+]2CC(C(=O)[O-])C2)O1 ZINC000166232482 344810291 /nfs/dbraw/zinc/81/02/91/344810291.db2.gz YDNQDULJOZXLNI-VIFPVBQESA-N 0 0 213.277 0.960 10 0 BCAERN [NH3+][C@@H]1CCCC[C@H]1[N-]C(=O)C(F)(F)F ZINC000062810250 347082008 /nfs/dbraw/zinc/08/20/08/347082008.db2.gz VYRJWQVTRKFSII-PHDIDXHHSA-N 0 0 210.199 0.935 10 0 BCAERN C[C@@H]([NH2+]C1COC(C)(C)OC1)C(=O)[O-] ZINC000235193707 344841700 /nfs/dbraw/zinc/84/17/00/344841700.db2.gz SGDPZTYEHLCQAK-ZCFIWIBFSA-N 0 0 203.238 0.201 10 0 BCAERN CS[C@@H]1CCC[C@H](NC(=S)NN)C1 ZINC000235227346 344849808 /nfs/dbraw/zinc/84/98/08/344849808.db2.gz OAOAYPMTZZCHAX-NKWVEPMBSA-N 0 0 219.379 0.998 10 0 BCAERN Cc1cc(N)nn1C[C@@H]1CN(C)CCO1 ZINC000300856974 537866161 /nfs/dbraw/zinc/86/61/61/537866161.db2.gz IHHARZGPYJFYRY-VIFPVBQESA-N 0 0 210.281 0.104 10 0 BCAERN CS[C@H]1CCC[C@H]1NC(=S)NN ZINC000235255313 344861432 /nfs/dbraw/zinc/86/14/32/344861432.db2.gz JYXCCQIQFBMVNI-RITPCOANSA-N 0 0 205.352 0.608 10 0 BCAERN O=C(Nc1cnns1)[C@H]1CSCN1 ZINC000166282698 344842294 /nfs/dbraw/zinc/84/22/94/344842294.db2.gz WWJJPFNKFPXKBS-SCSAIBSYSA-N 0 0 216.291 0.139 10 0 BCAERN C[C@@H](Nc1ncc(N)cc1Cl)C(N)=O ZINC000235279756 344870765 /nfs/dbraw/zinc/87/07/65/344870765.db2.gz QWLYACMOYBTFPR-SCSAIBSYSA-N 0 0 214.656 0.603 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)Cc1cn(C)nn1 ZINC000235295628 344875776 /nfs/dbraw/zinc/87/57/76/344875776.db2.gz XNMNJAFNKGTOID-CBAPKCEASA-N 0 0 209.249 0.352 10 0 BCAERN Cc1cnc(CN2CCC(=O)C2=O)cn1 ZINC000061321460 344910038 /nfs/dbraw/zinc/91/00/38/344910038.db2.gz TVTDLHRQFVTFKJ-UHFFFAOYSA-N 0 0 205.217 0.086 10 0 BCAERN Cc1nc(I)no1 ZINC000135849152 344910294 /nfs/dbraw/zinc/91/02/94/344910294.db2.gz MUMNZCMVYVPYJJ-UHFFFAOYSA-N 0 0 209.974 0.983 10 0 BCAERN Cc1cn(CCCC(=O)N(C)C)nc1N ZINC000069760271 537871161 /nfs/dbraw/zinc/87/11/61/537871161.db2.gz IMHSOJQBMRBOIY-UHFFFAOYSA-N 0 0 210.281 0.642 10 0 BCAERN CNC(=O)CCCn1nc(C)c(N)c1C ZINC000082672589 537876570 /nfs/dbraw/zinc/87/65/70/537876570.db2.gz NZNGCACGEZIOKG-UHFFFAOYSA-N 0 0 210.281 0.608 10 0 BCAERN C[C@H]1SCC[C@@]1(O)Cc1nnn(C)n1 ZINC000235637289 344961091 /nfs/dbraw/zinc/96/10/91/344961091.db2.gz QIVPTAOOWVCQLT-HTRCEHHLSA-N 0 0 214.294 0.009 10 0 BCAERN C[NH2+][C@@](C)(Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704509 537880488 /nfs/dbraw/zinc/88/04/88/537880488.db2.gz KZBHKMSDZSDERZ-VIFPVBQESA-N 0 0 231.683 0.908 10 0 BCAERN CC[NH2+][C@@](C)(Cn1nccc1C)C(=O)[O-] ZINC000070686911 537877249 /nfs/dbraw/zinc/87/72/49/537877249.db2.gz KDMVYRLKCBHFEE-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CCC[NH2+][C@H](Cn1ccc(C)n1)C(=O)[O-] ZINC000070686648 537878798 /nfs/dbraw/zinc/87/87/98/537878798.db2.gz FHJCWBQZROQYEO-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN CN[C@H](CCn1nccc1C)C(=O)OC ZINC000070687191 537879554 /nfs/dbraw/zinc/87/95/54/537879554.db2.gz HDUXZEZUJDOSMF-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN O=c1[nH][nH]c(=S)n1CC[C@@H]1CCCO1 ZINC000061591428 345011955 /nfs/dbraw/zinc/01/19/55/345011955.db2.gz NJSUPJZOKXBILM-LURJTMIESA-N 0 0 215.278 0.803 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC[C@@]2(F)C1 ZINC000238211032 344989515 /nfs/dbraw/zinc/98/95/15/344989515.db2.gz BGSMRSVTXDUMBG-GMSGAONNSA-N 0 0 216.256 0.917 10 0 BCAERN O=c1[nH][nH]c(=S)n1Cc1ccncc1 ZINC000061591515 345012171 /nfs/dbraw/zinc/01/21/71/345012171.db2.gz LOJBTKWOSIHBGN-UHFFFAOYSA-N 0 0 208.246 0.677 10 0 BCAERN Nc1ncn(C[C@@H]2CC[C@@H](C3CC3)O2)n1 ZINC000715390660 537884016 /nfs/dbraw/zinc/88/40/16/537884016.db2.gz UDMHOEUNQOQUCD-IUCAKERBSA-N 0 0 208.265 0.818 10 0 BCAERN CCNc1nc2[nH]c(=O)[nH]c2nc1Cl ZINC000238267703 345005057 /nfs/dbraw/zinc/00/50/57/345005057.db2.gz KEFMUOXGZJNLLY-UHFFFAOYSA-N 0 0 213.628 0.731 10 0 BCAERN [NH3+][C@H](Cc1ccncc1Br)C(=O)[O-] ZINC000044286938 345008766 /nfs/dbraw/zinc/00/87/66/345008766.db2.gz VGVPQWNGYUSCES-SSDOTTSWSA-N 0 0 245.076 0.799 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](C)[C@H](O)[C@@H](C)C1 ZINC000618277667 345048089 /nfs/dbraw/zinc/04/80/89/345048089.db2.gz OLUFCTGPCGENSA-GCHJQGSQSA-N 0 0 241.331 0.887 10 0 BCAERN Nc1ccc2ncn(CCCNC=O)c(=O)c2c1 ZINC000011848651 345029654 /nfs/dbraw/zinc/02/96/54/345029654.db2.gz UFXNKUZJVNFLBZ-UHFFFAOYSA-N 0 0 246.270 0.115 10 0 BCAERN CC(C)c1nc2n(n1)C[C@H](NC(N)=O)CC2 ZINC000154825093 345053052 /nfs/dbraw/zinc/05/30/52/345053052.db2.gz QIBCEJHMYDVGFE-SSDOTTSWSA-N 0 0 223.280 0.385 10 0 BCAERN CC(C)n1nc(C2CC2)cc1S(N)(=O)=O ZINC000071007215 537886930 /nfs/dbraw/zinc/88/69/30/537886930.db2.gz GMKDKJNVSMGUOF-UHFFFAOYSA-N 0 0 229.305 0.989 10 0 BCAERN Nc1snnc1C(=O)NCC(F)(F)F ZINC000151769396 362526166 /nfs/dbraw/zinc/52/61/66/362526166.db2.gz QTXLYAJDENUEJW-UHFFFAOYSA-N 0 0 226.183 0.412 10 0 BCAERN NC(=O)c1c(N)cncc1C(F)(F)F ZINC000238586906 345083051 /nfs/dbraw/zinc/08/30/51/345083051.db2.gz AUPMOXIRBQDBTR-UHFFFAOYSA-N 0 0 205.139 0.782 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncc(F)cn2)C1 ZINC000390171144 323083807 /nfs/dbraw/zinc/08/38/07/323083807.db2.gz GXGJKPGCGNQJAQ-IUCAKERBSA-N 0 0 227.239 0.202 10 0 BCAERN NS(=O)(=O)c1cc(F)ccc1C=O ZINC000238620140 345092912 /nfs/dbraw/zinc/09/29/12/345092912.db2.gz OIYGVRMACYIQRD-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN [NH3+][C@H](CCn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402018699 537888535 /nfs/dbraw/zinc/88/85/35/537888535.db2.gz PYXPIPTWNZDCRR-SECBINFHSA-N 0 0 209.249 0.563 10 0 BCAERN CCc1cnn(CC[C@H]([NH2+]C)C(=O)[O-])c1 ZINC000402015651 537889303 /nfs/dbraw/zinc/88/93/03/537889303.db2.gz MRCJSXRHJCQYMI-VIFPVBQESA-N 0 0 211.265 0.508 10 0 BCAERN CCCc1cnn(C[C@H]([NH2+]C)C(=O)[O-])c1 ZINC000402035115 537889826 /nfs/dbraw/zinc/88/98/26/537889826.db2.gz CLOFLDSKGSFMDE-VIFPVBQESA-N 0 0 211.265 0.508 10 0 BCAERN Cc1ccnc(-c2ccoc2S(N)(=O)=O)n1 ZINC000675054078 537890607 /nfs/dbraw/zinc/89/06/07/537890607.db2.gz NMCNQKGAMSWXDZ-UHFFFAOYSA-N 0 0 239.256 0.692 10 0 BCAERN COC(=O)c1cnc(-n2cccn2)cn1 ZINC000225567384 345160324 /nfs/dbraw/zinc/16/03/24/345160324.db2.gz NAMIPCTZUCKHGF-UHFFFAOYSA-N 0 0 204.189 0.449 10 0 BCAERN CNC(=O)[C@@H](C(N)=S)c1ccccc1 ZINC000061615657 345248970 /nfs/dbraw/zinc/24/89/70/345248970.db2.gz YYBITJKMMUDWRD-MRVPVSSYSA-N 0 0 208.286 0.802 10 0 BCAERN C[C@H]1C[C@H](C(F)F)n2ncc(C(N)=O)c2N1 ZINC000720940943 537892320 /nfs/dbraw/zinc/89/23/20/537892320.db2.gz MFNWELDIZSMVNH-UJURSFKZSA-N 0 0 230.218 0.992 10 0 BCAERN N#Cc1cnc(OC(F)(F)F)c(C(N)=O)c1 ZINC000390183728 345274126 /nfs/dbraw/zinc/27/41/26/345274126.db2.gz KRTVIFPKOUBTFI-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN NC(=O)c1nn(C[C@H]2CCCS2)cc1N ZINC000715883086 537893799 /nfs/dbraw/zinc/89/37/99/537893799.db2.gz RAHMNHGLZSUJCC-ZCFIWIBFSA-N 0 0 226.305 0.460 10 0 BCAERN CCC1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110361330 168526174 /nfs/dbraw/zinc/52/61/74/168526174.db2.gz WOYVXGOXFVIBDB-SNVBAGLBSA-N 0 0 224.304 0.771 10 0 BCAERN CC(C)CNC(=O)CNc1ncc(F)cn1 ZINC000158622416 345355781 /nfs/dbraw/zinc/35/57/81/345355781.db2.gz BYCHGRYNFJYGDM-UHFFFAOYSA-N 0 0 226.255 0.800 10 0 BCAERN CC[C@H]1C[C@@]2(CCO1)NC(=S)NC2=O ZINC000133214481 345365437 /nfs/dbraw/zinc/36/54/37/345365437.db2.gz GALIMYYEBPOHIW-IMTBSYHQSA-N 0 0 214.290 0.730 10 0 BCAERN C[C@@H]1OCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000134593413 345416461 /nfs/dbraw/zinc/41/64/61/345416461.db2.gz YBMAUOQWSDBVJX-WHFBIAKZSA-N 0 0 201.251 0.210 10 0 BCAERN COCc1cc2n[nH]c(=O)n2c(N2CCCC2)n1 ZINC000057330280 192088325 /nfs/dbraw/zinc/08/83/25/192088325.db2.gz YHSNQFXIOXWUKY-UHFFFAOYSA-N 0 0 249.274 0.164 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300246692 345434517 /nfs/dbraw/zinc/43/45/17/345434517.db2.gz MKLYLXPLTVYCKA-MMWGEVLESA-N 0 0 238.331 0.873 10 0 BCAERN C[C@@]1(C(=O)NCc2ncc[nH]2)CCCC[NH2+]1 ZINC000159590059 345442739 /nfs/dbraw/zinc/44/27/39/345442739.db2.gz LXXJPGTUDXRJSA-NSHDSACASA-N 0 0 222.292 0.558 10 0 BCAERN CSCCNC(=O)N[C@@H]1C[C@H]1CO ZINC000378677043 345455276 /nfs/dbraw/zinc/45/52/76/345455276.db2.gz QITREANIEHVHSA-NKWVEPMBSA-N 0 0 204.295 0.029 10 0 BCAERN O=C1NCCCN1C1CCS(=O)CC1 ZINC000229303794 345493888 /nfs/dbraw/zinc/49/38/88/345493888.db2.gz TXMPRMNXRBVKCY-UHFFFAOYSA-N 0 0 216.306 0.313 10 0 BCAERN CCOC(=O)C1=CN=C2C=NC=CN2[C@H]1O ZINC000585656016 345466168 /nfs/dbraw/zinc/46/61/68/345466168.db2.gz GIYLUFAHODMKFT-VIFPVBQESA-N 0 0 221.216 0.022 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)[C@H]2C)C1 ZINC000084756768 345523989 /nfs/dbraw/zinc/52/39/89/345523989.db2.gz MTSZYWQTRPONBH-QJAFJHJLSA-N 0 0 210.277 0.379 10 0 BCAERN CCCS(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000070228181 345541249 /nfs/dbraw/zinc/54/12/49/345541249.db2.gz BYFGVQATMBLXQN-BDAKNGLRSA-N 0 0 221.322 0.619 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@H]1c1ccsc1 ZINC000402668605 345542677 /nfs/dbraw/zinc/54/26/77/345542677.db2.gz BXRMUAZYMSMKQI-BQBZGAKWSA-N 0 0 203.288 0.893 10 0 BCAERN CS(=O)(=O)[C@H]1Cc2ccccc2[C@H]1O ZINC000054930706 345563647 /nfs/dbraw/zinc/56/36/47/345563647.db2.gz IVEQQQJRMMTXCS-VHSXEESVSA-N 0 0 212.270 0.689 10 0 BCAERN O=C1C[C@@H](c2cncc(Br)c2)NN1 ZINC000221487848 345564615 /nfs/dbraw/zinc/56/46/15/345564615.db2.gz OMRUEMNOYLDEPH-ZETCQYMHSA-N 0 0 242.076 0.910 10 0 BCAERN Nc1cn(CC23CC(C2)CO3)ccc1=O ZINC000716141834 537898813 /nfs/dbraw/zinc/89/88/13/537898813.db2.gz LUVWWUWLHYOWEI-UHFFFAOYSA-N 0 0 206.245 0.610 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCC2(CCC2)CO1 ZINC000716275103 537901551 /nfs/dbraw/zinc/90/15/51/537901551.db2.gz CVGKHPYTSFKLGN-QMMMGPOBSA-N 0 0 219.306 0.624 10 0 BCAERN CCOC(=O)[C@H]1CCCCCN1C(N)=O ZINC000148286522 345697486 /nfs/dbraw/zinc/69/74/86/345697486.db2.gz QDIMCESQPRJWCA-MRVPVSSYSA-N 0 0 214.265 0.873 10 0 BCAERN Cc1nc2nc(=O)c3c(n2[nH]1)CO[C@H]3C ZINC000405854370 537906446 /nfs/dbraw/zinc/90/64/46/537906446.db2.gz NNOCZTMTJVWFHF-BYPYZUCNSA-N 0 0 206.205 0.317 10 0 BCAERN CCOC(=O)C1=C(O)[C@H](C(=O)OCC)CC1 ZINC000084231314 345751817 /nfs/dbraw/zinc/75/18/17/345751817.db2.gz ZDFAMXRFONKUCX-HTQZYQBOSA-N 0 0 228.244 0.708 10 0 BCAERN O=c1cc(OCc2ccc(F)cn2)cn[nH]1 ZINC000113221850 345753560 /nfs/dbraw/zinc/75/35/60/345753560.db2.gz GFTYDNIEWXPLGS-UHFFFAOYSA-N 0 0 221.191 0.883 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@@H](C)COC ZINC000082757696 345720991 /nfs/dbraw/zinc/72/09/91/345720991.db2.gz DGUSFIYOTVRNJG-IUCAKERBSA-N 0 0 203.282 0.953 10 0 BCAERN COC(=O)CCC#CCCC1=C[C@@H](O)CC1=O ZINC000033994520 345815008 /nfs/dbraw/zinc/81/50/08/345815008.db2.gz RBJRSXXFFFNRIC-LLVKDONJSA-N 0 0 236.267 0.983 10 0 BCAERN CC[C@]1(c2ccccc2)C[C@@H](N)C(=O)NC1=O ZINC000033826026 345816583 /nfs/dbraw/zinc/81/65/83/345816583.db2.gz RQJOABCLXUBEQN-ZWNOBZJWSA-N 0 0 232.283 0.708 10 0 BCAERN O=C1NC(=O)[C@]2(CC[C@@H](O)c3ccccc32)N1 ZINC000034090125 345817338 /nfs/dbraw/zinc/81/73/38/345817338.db2.gz XHMCUSLTEFYQTG-BXKDBHETSA-N 0 0 232.239 0.549 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCCCO1)C(N)=S ZINC000050963483 345765519 /nfs/dbraw/zinc/76/55/19/345765519.db2.gz PBAKMWAZOMKJIU-NKWVEPMBSA-N 0 0 216.306 0.346 10 0 BCAERN C[C@](O)(C(N)=O)c1c(F)cccc1F ZINC000050976503 345767972 /nfs/dbraw/zinc/76/79/72/345767972.db2.gz NLFXCEIMKGZTPE-SECBINFHSA-N 0 0 201.172 0.658 10 0 BCAERN CS[C@H]1O[C@@H](C)[C@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000034353143 345821720 /nfs/dbraw/zinc/82/17/20/345821720.db2.gz WFCLFOVDSZCCPH-VRGHQRLXSA-N 0 0 234.317 0.975 10 0 BCAERN CC(=O)[C@@H](O)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000137408169 345845734 /nfs/dbraw/zinc/84/57/34/345845734.db2.gz GTMONXUDXSKDCE-ZJUUUORDSA-N 0 0 225.200 0.578 10 0 BCAERN NC(=O)N[C@H]1NC(=O)Oc2ccccc21 ZINC000169527458 345847306 /nfs/dbraw/zinc/84/73/06/345847306.db2.gz MJRBAZQOEOURPT-ZETCQYMHSA-N 0 0 207.189 0.456 10 0 BCAERN COC(=O)c1ccnc(C(=O)N(C)C)c1 ZINC000137797355 345850109 /nfs/dbraw/zinc/85/01/09/345850109.db2.gz FSWQZVNCDIZMON-UHFFFAOYSA-N 0 0 208.217 0.570 10 0 BCAERN OCC(CO)(CO)c1cccc(Cl)c1 ZINC000218563229 345853603 /nfs/dbraw/zinc/85/36/03/345853603.db2.gz UETYSTYBQCRGST-UHFFFAOYSA-N 0 0 216.664 0.555 10 0 BCAERN CCOC(=O)C(=O)NCC(=O)c1cccs1 ZINC000140406955 345853999 /nfs/dbraw/zinc/85/39/99/345853999.db2.gz VWHZWEJMHYHXBP-UHFFFAOYSA-N 0 0 241.268 0.610 10 0 BCAERN Nc1ncnc(Cl)c1C#Cc1cnccn1 ZINC000219154374 345856695 /nfs/dbraw/zinc/85/66/95/345856695.db2.gz FCWXJMPKBHYFIO-UHFFFAOYSA-N 0 0 231.646 0.902 10 0 BCAERN Cn1nnc(-c2ccc(F)cn2)c1CO ZINC000169067784 345832071 /nfs/dbraw/zinc/83/20/71/345832071.db2.gz PMQDRNCHAPQNPB-UHFFFAOYSA-N 0 0 208.196 0.509 10 0 BCAERN Nc1nn(CCn2cncn2)cc1Cl ZINC000306304446 537913880 /nfs/dbraw/zinc/91/38/80/537913880.db2.gz GQKFSBXJEXJGHN-UHFFFAOYSA-N 0 0 212.644 0.410 10 0 BCAERN C[C@H](CC(=O)N1CCOC1=O)[C@@H]1C=CC(=O)O1 ZINC000034564701 345832298 /nfs/dbraw/zinc/83/22/98/345832298.db2.gz DEEFIHQAAMXSEB-SFYZADRCSA-N 0 0 239.227 0.473 10 0 BCAERN C[C@H](CO)N1Cc2c(cccc2N)C1=O ZINC000169039624 345833530 /nfs/dbraw/zinc/83/35/30/345833530.db2.gz OVPGMYYZXYDNGG-SSDOTTSWSA-N 0 0 206.245 0.605 10 0 BCAERN COC(OC)[C@@H](O)C(=O)c1ccco1 ZINC000034617800 345837842 /nfs/dbraw/zinc/83/78/42/345837842.db2.gz WFMZHPLOHLJFNE-QMMMGPOBSA-N 0 0 200.190 0.442 10 0 BCAERN CCOC(=O)c1s/c(=N/N)n(CC)c1C ZINC000137198996 345838795 /nfs/dbraw/zinc/83/87/95/345838795.db2.gz GQACDSRHLAUPAN-PKNBQFBNSA-N 0 0 229.305 0.829 10 0 BCAERN COC(=O)C1C(=O)C[C@@H](CC(C)C)NC1=O ZINC000169151453 345839033 /nfs/dbraw/zinc/83/90/33/345839033.db2.gz GAQQGMHKTZWTHT-SSDOTTSWSA-N 0 0 227.260 0.906 10 0 BCAERN C=CCOC(=O)[C@@H](C)OS(C)(=O)=O ZINC000142517922 345871079 /nfs/dbraw/zinc/87/10/79/345871079.db2.gz LIXCOVHWRUMAGA-ZCFIWIBFSA-N 0 0 208.235 0.080 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]12COCC2(C)C ZINC000306749356 537917199 /nfs/dbraw/zinc/91/71/99/537917199.db2.gz HVAKQZYJFVWXNS-NXEZZACHSA-N 0 0 200.234 0.744 10 0 BCAERN NC(=O)C1CN(c2csc(C=O)c2)C1 ZINC000306714127 537917236 /nfs/dbraw/zinc/91/72/36/537917236.db2.gz DQHRBQAQFPYKPZ-UHFFFAOYSA-N 0 0 210.258 0.482 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12C[C@@H](OC)C21CCC1 ZINC000307052048 537920326 /nfs/dbraw/zinc/92/03/26/537920326.db2.gz UEUCDIGFWJJMLR-FYBVGQRMSA-N 0 0 212.245 0.886 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12C[C@H](OC)C21CCC1 ZINC000307052049 537920657 /nfs/dbraw/zinc/92/06/57/537920657.db2.gz UEUCDIGFWJJMLR-LAEOZQHASA-N 0 0 212.245 0.886 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2nccc(C)n2)C1 ZINC000390333454 259386424 /nfs/dbraw/zinc/38/64/24/259386424.db2.gz LDTQQTWJHNFVII-UWVGGRQHSA-N 0 0 223.276 0.371 10 0 BCAERN NC(=O)C1CN(c2ccc(C=O)cc2)C1 ZINC000307539249 537923477 /nfs/dbraw/zinc/92/34/77/537923477.db2.gz YAVIQRPDVOZNOT-UHFFFAOYSA-N 0 0 204.229 0.421 10 0 BCAERN Cc1cnc(CNC(=S)NN)s1 ZINC000235807371 345917301 /nfs/dbraw/zinc/91/73/01/345917301.db2.gz IMOHHJJHNRJYNJ-UHFFFAOYSA-N 0 0 202.308 0.289 10 0 BCAERN Cn1c(Cl)cnc1Cn1cnc(N)n1 ZINC000307039030 537920281 /nfs/dbraw/zinc/92/02/81/537920281.db2.gz GVSHFRKCNXECAJ-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN O=C(CCOCC(F)F)N1CC=CCN1 ZINC000628221615 345958523 /nfs/dbraw/zinc/95/85/23/345958523.db2.gz OMEVIAJYUCTHRC-UHFFFAOYSA-N 0 0 220.219 0.561 10 0 BCAERN C[C@H]1COCC[C@H]1C(=O)N1CC=CCN1 ZINC000628221535 345958590 /nfs/dbraw/zinc/95/85/90/345958590.db2.gz LSVGIQCMDWVQPQ-VHSXEESVSA-N 0 0 210.277 0.562 10 0 BCAERN COC1(CC(=O)N2CC=CCN2)CCC1 ZINC000628221856 345959386 /nfs/dbraw/zinc/95/93/86/345959386.db2.gz XAMQBWHNMYNGAF-UHFFFAOYSA-N 0 0 210.277 0.849 10 0 BCAERN COC1(C(=O)N2CC=CCN2)CCCC1 ZINC000628221764 345959537 /nfs/dbraw/zinc/95/95/37/345959537.db2.gz SZPKNPMCAMHXPC-UHFFFAOYSA-N 0 0 210.277 0.849 10 0 BCAERN NC(=O)[C@H]([NH3+])c1cncc2ccccc21 ZINC000166953231 345961537 /nfs/dbraw/zinc/96/15/37/345961537.db2.gz NJQFCDXNQMHPLP-SNVBAGLBSA-N 0 0 201.229 0.720 10 0 BCAERN O=C(Cc1cccnc1)N1CC=CCN1 ZINC000628223289 345963695 /nfs/dbraw/zinc/96/36/95/345963695.db2.gz ZDMBMVWZPGRHQI-UHFFFAOYSA-N 0 0 203.245 0.527 10 0 BCAERN O=C(CCn1ccnc1)N1CC=CCN1 ZINC000628223489 345964274 /nfs/dbraw/zinc/96/42/74/345964274.db2.gz GHHFLQRDWDGWCH-UHFFFAOYSA-N 0 0 206.249 0.176 10 0 BCAERN C[NH2+][C@@](C)(C[C@@H](C)n1ccnc1)C(=O)[O-] ZINC000082800163 537924154 /nfs/dbraw/zinc/92/41/54/537924154.db2.gz KIVCNGIQSSVHJQ-SCZZXKLOSA-N 0 0 211.265 0.897 10 0 BCAERN O=C(C1CC1)N1CCC[C@H]1C(=O)N1CC=CCN1 ZINC000628219559 345950700 /nfs/dbraw/zinc/95/07/00/345950700.db2.gz QTFGTIUMUXGWPY-NSHDSACASA-N 0 0 249.314 0.290 10 0 BCAERN CC1(C)C[C@@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000722669064 537928962 /nfs/dbraw/zinc/92/89/62/537928962.db2.gz BJLISVWTNOLYMI-ZCFIWIBFSA-N 0 0 209.249 0.577 10 0 BCAERN NC(=O)c1nn(C[C@@H]2CC23CC3)cc1N ZINC000722676659 537930179 /nfs/dbraw/zinc/93/01/79/537930179.db2.gz AGAUSIIHSLWXHQ-LURJTMIESA-N 0 0 206.249 0.364 10 0 BCAERN Cc1nnc(I)n1C ZINC000075843625 537931769 /nfs/dbraw/zinc/93/17/69/537931769.db2.gz DBBQBTMJMDJZHP-UHFFFAOYSA-N 0 0 223.017 0.728 10 0 BCAERN Cc1cc(C)nc(Cn2cnc(N)n2)c1 ZINC000723661098 537936826 /nfs/dbraw/zinc/93/68/26/537936826.db2.gz VAXDOCHMKJSSDF-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN Nc1c(-c2nn[nH]n2)cnn1-c1ccc(F)cc1 ZINC000095234720 346031570 /nfs/dbraw/zinc/03/15/70/346031570.db2.gz BSAGMUDXURTDAJ-UHFFFAOYSA-N 0 0 245.221 0.774 10 0 BCAERN CNc1snc(C)c1C(=O)N[C@@H]1C[C@H]1CO ZINC000381488626 346038089 /nfs/dbraw/zinc/03/80/89/346038089.db2.gz WLKVOTLUSPSWHQ-NKWVEPMBSA-N 0 0 241.316 0.604 10 0 BCAERN Cc1cn(C)nc1Cn1cc(N)c(C)n1 ZINC000723971428 537942495 /nfs/dbraw/zinc/94/24/95/537942495.db2.gz PVHGNKIXFSZWKQ-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000308617916 168543789 /nfs/dbraw/zinc/54/37/89/168543789.db2.gz ROJGKFSCJBPQKJ-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN O=C1Cc2c(c(=O)[nH]cc2Br)N1 ZINC000096320746 346112119 /nfs/dbraw/zinc/11/21/19/346112119.db2.gz ZQTOLRMFCNYHJO-UHFFFAOYSA-N 0 0 229.033 0.632 10 0 BCAERN CC(C)(C)[C@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000669375424 537954371 /nfs/dbraw/zinc/95/43/71/537954371.db2.gz KBOJXXPLHUAURL-HTQZYQBOSA-N 0 0 221.322 0.869 10 0 BCAERN Cc1cc(C(=O)N2CC=CCN2)n(C)n1 ZINC000628224904 346171694 /nfs/dbraw/zinc/17/16/94/346171694.db2.gz FMZFXLXLYJJPGY-UHFFFAOYSA-N 0 0 206.249 0.245 10 0 BCAERN O=C([C@H]1Cc2ccccc2O1)N1CC=CCN1 ZINC000628226356 346173068 /nfs/dbraw/zinc/17/30/68/346173068.db2.gz KJZXTTUMXASMLR-GFCCVEGCSA-N 0 0 230.267 0.893 10 0 BCAERN C[C@H](NC(=O)C(C)(C)C)C(=O)N1CC=CCN1 ZINC000628226456 346173574 /nfs/dbraw/zinc/17/35/74/346173574.db2.gz OQUWFTMZHBWONK-VIFPVBQESA-N 0 0 239.319 0.440 10 0 BCAERN O=C(COc1ccccc1)N1CC=CCN1 ZINC000628227350 346175538 /nfs/dbraw/zinc/17/55/38/346175538.db2.gz CCKSYXFFCZKSCW-UHFFFAOYSA-N 0 0 218.256 0.968 10 0 BCAERN O=C([C@H]1COc2ccccc2O1)N1CC=CCN1 ZINC000628227985 346176128 /nfs/dbraw/zinc/17/61/28/346176128.db2.gz ZUWSWEUKDVBPOG-GFCCVEGCSA-N 0 0 246.266 0.729 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1ccc(F)cn1 ZINC000669375061 537952734 /nfs/dbraw/zinc/95/27/34/537952734.db2.gz DBVOSGKAXVVKHZ-ZCFIWIBFSA-N 0 0 218.253 0.831 10 0 BCAERN NS(=O)(=O)[C@@H]1CCc2ncccc2C1 ZINC000669375151 537953043 /nfs/dbraw/zinc/95/30/43/537953043.db2.gz FOTJGCPWPQUHPW-MRVPVSSYSA-N 0 0 212.274 0.227 10 0 BCAERN O=C1CCN(c2cc(Cl)ncn2)CCN1 ZINC000062101258 346201208 /nfs/dbraw/zinc/20/12/08/346201208.db2.gz KVHBTKCRORHPHZ-UHFFFAOYSA-N 0 0 226.667 0.456 10 0 BCAERN CCCn1cc([C@H](C)S(N)(=O)=O)nn1 ZINC000669375727 537955993 /nfs/dbraw/zinc/95/59/93/537955993.db2.gz RWDWUUXOAIEZHJ-LURJTMIESA-N 0 0 218.282 0.038 10 0 BCAERN CNS(=O)(=O)Cc1cc(OC)cc(OC)c1 ZINC000669375687 537956339 /nfs/dbraw/zinc/95/63/39/537956339.db2.gz QMSOUVMTGKODHW-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN O=C1C[S@](=O)c2nc(Cl)ncc2N1 ZINC000236064233 346186933 /nfs/dbraw/zinc/18/69/33/346186933.db2.gz VTNJVEBPWXUJDF-ZDUSSCGKSA-N 0 0 217.637 0.190 10 0 BCAERN CNS(=O)(=O)Cc1ccc(NC(C)=O)cc1 ZINC000669375399 537955045 /nfs/dbraw/zinc/95/50/45/537955045.db2.gz JFGUGCKEAUFQPV-UHFFFAOYSA-N 0 0 242.300 0.694 10 0 BCAERN Cc1cccnc1Cn1cc(C=O)nn1 ZINC000167082290 346190865 /nfs/dbraw/zinc/19/08/65/346190865.db2.gz BOKCPWWPRQJYQN-UHFFFAOYSA-N 0 0 202.217 0.842 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000136307476 346190904 /nfs/dbraw/zinc/19/09/04/346190904.db2.gz POOSWIXZTSXJPY-CBAPKCEASA-N 0 0 210.277 0.285 10 0 BCAERN Cn1nnc(CNOCc2ccccc2)n1 ZINC000236098746 346191693 /nfs/dbraw/zinc/19/16/93/346191693.db2.gz HEUGXONSICYSKU-UHFFFAOYSA-N 0 0 219.248 0.432 10 0 BCAERN Cc1csc([C@@H](C)S(N)(=O)=O)n1 ZINC000669375501 537955417 /nfs/dbraw/zinc/95/54/17/537955417.db2.gz MBPPCIJOXBEHKF-RXMQYKEDSA-N 0 0 206.292 0.801 10 0 BCAERN Cn1cc(CC(=O)c2ccccn2)nn1 ZINC000236112071 346195837 /nfs/dbraw/zinc/19/58/37/346195837.db2.gz UAHCDPBTSDUOBR-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN Nc1cncc(C(=O)NCc2ccccc2)n1 ZINC000236365898 346232916 /nfs/dbraw/zinc/23/29/16/346232916.db2.gz GBFVLSJVUGOBRD-UHFFFAOYSA-N 0 0 228.255 0.989 10 0 BCAERN Nc1cncnc1NC[C@H](O)C(F)F ZINC000236390018 346233786 /nfs/dbraw/zinc/23/37/86/346233786.db2.gz UDOHVNMJWWSTPR-YFKPBYRVSA-N 0 0 204.180 0.097 10 0 BCAERN CC(C)C[C@@H]1COC[C@H]1S(N)(=O)=O ZINC000669375790 537958186 /nfs/dbraw/zinc/95/81/86/537958186.db2.gz UWEULXNSAHTXSM-HTQZYQBOSA-N 0 0 207.295 0.336 10 0 BCAERN NC(=O)c1nn2c(c1Br)NCCC2 ZINC000236258783 346216187 /nfs/dbraw/zinc/21/61/87/346216187.db2.gz WOUGPWIRVSSJJJ-UHFFFAOYSA-N 0 0 245.080 0.560 10 0 BCAERN CNS(=O)(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000669375768 537958494 /nfs/dbraw/zinc/95/84/94/537958494.db2.gz TZSZOQAJGCVNBP-RNLVFQAGSA-N 0 0 207.295 0.492 10 0 BCAERN NC(=O)[C@H]1CCN(c2ccnc(F)c2)C1 ZINC000236285281 346220593 /nfs/dbraw/zinc/22/05/93/346220593.db2.gz LCJYABDZXREUJZ-ZETCQYMHSA-N 0 0 209.224 0.532 10 0 BCAERN NS(=O)(=O)Nc1ccc(C=O)cc1 ZINC000236285716 346221064 /nfs/dbraw/zinc/22/10/64/346221064.db2.gz OIEMCQKQGFVHKH-UHFFFAOYSA-N 0 0 200.219 0.115 10 0 BCAERN O=C1CCN([C@H]2CCO[C@@H]2C2CC2)C1=O ZINC000236405161 346235913 /nfs/dbraw/zinc/23/59/13/346235913.db2.gz JESNZQCUWKRGNG-WCBMZHEXSA-N 0 0 209.245 0.355 10 0 BCAERN NNc1cncc(C(=O)NCc2ccccc2)n1 ZINC000236293115 346222749 /nfs/dbraw/zinc/22/27/49/346222749.db2.gz ACLQBUOJNGDHSL-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN C[C@@H]1C[C@@H]1CNC(=O)c1nnc(N)s1 ZINC000167265188 346224315 /nfs/dbraw/zinc/22/43/15/346224315.db2.gz MEEGCAZPAGGLJH-RFZPGFLSSA-N 0 0 212.278 0.506 10 0 BCAERN O=C(NC1(CO)CC1)c1cncc(Cl)n1 ZINC000236480689 346244755 /nfs/dbraw/zinc/24/47/55/346244755.db2.gz AIHINVXMKIJGQC-UHFFFAOYSA-N 0 0 227.651 0.385 10 0 BCAERN O=Cc1c[nH]c([C@H]2CCS(=O)(=O)C2)n1 ZINC000167421945 346246786 /nfs/dbraw/zinc/24/67/86/346246786.db2.gz QGDKJXADFRBPJO-LURJTMIESA-N 0 0 214.246 0.124 10 0 BCAERN CCOC1CCC(S(N)(=O)=O)CC1 ZINC000669375679 537959929 /nfs/dbraw/zinc/95/99/29/537959929.db2.gz QKEFTDOTCWOTNA-UHFFFAOYSA-N 0 0 207.295 0.623 10 0 BCAERN C[C@H]1CN(OCc2ccccc2)C(=O)[C@@H]1O ZINC000034369917 346253683 /nfs/dbraw/zinc/25/36/83/346253683.db2.gz WWHNSZSTQUESSK-GXSJLCMTSA-N 0 0 221.256 0.957 10 0 BCAERN NS(=O)(=O)Nc1ccc(F)cc1O ZINC000167500486 346255615 /nfs/dbraw/zinc/25/56/15/346255615.db2.gz XUDLIJSDIFFSKE-UHFFFAOYSA-N 0 0 206.198 0.147 10 0 BCAERN CNS(=O)(=O)[C@H]1CCC[C@H](OC)CC1 ZINC000669376185 537961180 /nfs/dbraw/zinc/96/11/80/537961180.db2.gz IVRWMAMEWSNZBP-IUCAKERBSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)[C@H]1COC[C@H]1C(C)C ZINC000669376306 537961193 /nfs/dbraw/zinc/96/11/93/537961193.db2.gz MXHAXQVTPAVECY-YUMQZZPRSA-N 0 0 207.295 0.207 10 0 BCAERN CNS(=O)(=O)[C@H]1COCc2ccccc21 ZINC000669376434 537961220 /nfs/dbraw/zinc/96/12/20/537961220.db2.gz SITXCMLIWIGHQL-JTQLQIEISA-N 0 0 227.285 0.807 10 0 BCAERN Cc1cccc(C(=O)N[C@H](C)C(=O)N(C)C)c1N ZINC000036797663 179023404 /nfs/dbraw/zinc/02/34/04/179023404.db2.gz RNMBSOJIFNBCEO-SECBINFHSA-N 0 0 249.314 0.784 10 0 BCAERN CCOC(=O)[C@@H](O)C1(F)CCOCC1 ZINC000675052598 537963765 /nfs/dbraw/zinc/96/37/65/537963765.db2.gz GQLDMSTZWFTLTK-SSDOTTSWSA-N 0 0 206.213 0.429 10 0 BCAERN CCOC(=O)[C@H](O)C1(F)CCOCC1 ZINC000675052599 537964210 /nfs/dbraw/zinc/96/42/10/537964210.db2.gz GQLDMSTZWFTLTK-ZETCQYMHSA-N 0 0 206.213 0.429 10 0 BCAERN Cc1cccc(C(=O)NC[C@H](C)O)c1N ZINC000035116097 179018352 /nfs/dbraw/zinc/01/83/52/179018352.db2.gz GPDUCGNGJXWGRV-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cccc(C(=O)N[C@@H](C)C(=O)N(C)C)c1N ZINC000036797662 179019393 /nfs/dbraw/zinc/01/93/93/179019393.db2.gz RNMBSOJIFNBCEO-VIFPVBQESA-N 0 0 249.314 0.784 10 0 BCAERN CCS(=O)(=O)NN=C1CCS[C@@H]1C ZINC000378922994 346276301 /nfs/dbraw/zinc/27/63/01/346276301.db2.gz QGCSIJYIKALMPO-ZCFIWIBFSA-N 0 0 222.335 0.807 10 0 BCAERN Cc1c(N)cnn1CCO[C@H]1CCOC1 ZINC000724977801 537966833 /nfs/dbraw/zinc/96/68/33/537966833.db2.gz YCMJBVDPSDUZDB-VIFPVBQESA-N 0 0 211.265 0.579 10 0 BCAERN Cc1nn(CCO[C@@H]2CCOC2)cc1N ZINC000724975846 537967042 /nfs/dbraw/zinc/96/70/42/537967042.db2.gz RXPPXGOUDPFWDD-SECBINFHSA-N 0 0 211.265 0.579 10 0 BCAERN Cc1cn(CCO[C@@H]2CCOC2)nc1N ZINC000724964106 537967204 /nfs/dbraw/zinc/96/72/04/537967204.db2.gz CFYBWZJXZBTWPZ-SECBINFHSA-N 0 0 211.265 0.579 10 0 BCAERN Cc1cccc(CN2CCOC[C@H]2C(N)=O)c1 ZINC000092229192 179079648 /nfs/dbraw/zinc/07/96/48/179079648.db2.gz STZZMHDRDDTKSJ-LBPRGKRZSA-N 0 0 234.299 0.681 10 0 BCAERN CC1(C)OC[C@H](CCn2cc(CCO)cn2)O1 ZINC000725241325 537979119 /nfs/dbraw/zinc/97/91/19/537979119.db2.gz DIKLTDPDVUHJTK-NSHDSACASA-N 0 0 240.303 0.960 10 0 BCAERN CC[C@@H](NCc1nc(CO)cs1)C(=O)OC ZINC000669379493 537979871 /nfs/dbraw/zinc/97/98/71/537979871.db2.gz DNMANCKXTCFVGZ-MRVPVSSYSA-N 0 0 244.316 0.677 10 0 BCAERN CCC[C@@H](C)C(=O)NCC[C@@H](O)CO ZINC000725241970 537980299 /nfs/dbraw/zinc/98/02/99/537980299.db2.gz YDQABEDBSPWIMK-RKDXNWHRSA-N 0 0 203.282 0.282 10 0 BCAERN CCOc1cccc(S(N)(=O)=O)c1N ZINC000160366653 346449533 /nfs/dbraw/zinc/44/95/33/346449533.db2.gz QFZOTKFEISXLSP-UHFFFAOYSA-N 0 0 216.262 0.315 10 0 BCAERN C[C@H]1C[C@H](CO)CCN1C(=O)C1CC(=O)C1 ZINC000636395171 346458125 /nfs/dbraw/zinc/45/81/25/346458125.db2.gz ZCRBGTSJWTXYLP-DTWKUNHWSA-N 0 0 225.288 0.585 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@H](N)C(=O)OCC ZINC000300378156 346530696 /nfs/dbraw/zinc/53/06/96/346530696.db2.gz GLAMQAYRUXMKLI-VGMNWLOBSA-N 0 0 228.292 0.182 10 0 BCAERN CS(=O)(=O)c1cnn(-c2cccc(N)n2)c1 ZINC000725242237 537983016 /nfs/dbraw/zinc/98/30/16/537983016.db2.gz PAAHKIPAJCVKJK-UHFFFAOYSA-N 0 0 238.272 0.253 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)N(C)C ZINC000035346910 179120769 /nfs/dbraw/zinc/12/07/69/179120769.db2.gz BZENNSPXLDMZNV-UHFFFAOYSA-N 0 0 214.290 0.828 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)N(C)CCO ZINC000035347134 179121123 /nfs/dbraw/zinc/12/11/23/179121123.db2.gz QKVFGHDGDBZXCC-UHFFFAOYSA-N 0 0 244.316 0.190 10 0 BCAERN CCOc1ncccc1NS(N)(=O)=O ZINC000163924720 346582546 /nfs/dbraw/zinc/58/25/46/346582546.db2.gz FVOMOGGNJVOHOA-UHFFFAOYSA-N 0 0 217.250 0.096 10 0 BCAERN Cc1c[nH]c(=S)n1CCn1ccnn1 ZINC000163917829 346582923 /nfs/dbraw/zinc/58/29/23/346582923.db2.gz ZQKVBFASQFZCDR-UHFFFAOYSA-N 0 0 209.278 0.772 10 0 BCAERN NS(=O)(=O)Nc1ccc(F)c(F)c1F ZINC000163920685 346582936 /nfs/dbraw/zinc/58/29/36/346582936.db2.gz XSAAHTJAUNCSBV-UHFFFAOYSA-N 0 0 226.179 0.719 10 0 BCAERN CCCS(=O)(=O)N1CCCn2ncc(N)c21 ZINC000669380121 537984530 /nfs/dbraw/zinc/98/45/30/537984530.db2.gz PIIPCZGBXKQNMK-UHFFFAOYSA-N 0 0 244.320 0.415 10 0 BCAERN Clc1nccnc1NCCn1ccnn1 ZINC000163922289 346583066 /nfs/dbraw/zinc/58/30/66/346583066.db2.gz ORTDJSVYWVDXTF-UHFFFAOYSA-N 0 0 224.655 0.834 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(F)c1 ZINC000163935414 346583306 /nfs/dbraw/zinc/58/33/06/346583306.db2.gz VRNHAAMSTDFNKU-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN NS(=O)(=O)Nc1cc(F)c(F)c(F)c1 ZINC000163930057 346583435 /nfs/dbraw/zinc/58/34/35/346583435.db2.gz QTIQOLXONKTCOB-UHFFFAOYSA-N 0 0 226.179 0.719 10 0 BCAERN CCNC(=S)N1CCO[C@@H](CC)C1 ZINC000164206362 346595302 /nfs/dbraw/zinc/59/53/02/346595302.db2.gz KHMPGFKIWPICFW-QMMMGPOBSA-N 0 0 202.323 0.992 10 0 BCAERN Cc1cccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)n1 ZINC000193182917 179125283 /nfs/dbraw/zinc/12/52/83/179125283.db2.gz ADXUSZVBSZBJNA-IONNQARKSA-N 0 0 233.271 0.853 10 0 BCAERN CNC(=S)NC[C@H]1CSCCS1 ZINC000164536995 346608083 /nfs/dbraw/zinc/60/80/83/346608083.db2.gz SFOIYCJMSJGPBB-LURJTMIESA-N 0 0 222.404 0.929 10 0 BCAERN Cc1cccc(N)c1C(=O)N(C)CC(N)=O ZINC000037268255 179119638 /nfs/dbraw/zinc/11/96/38/179119638.db2.gz HIAJPSYMIMNUKK-UHFFFAOYSA-N 0 0 221.260 0.135 10 0 BCAERN CCOC(=O)C1=NN=C2C=CC=CN2[C@H]1O ZINC000585656039 346652794 /nfs/dbraw/zinc/65/27/94/346652794.db2.gz YZQTYYBTXLURMI-VIFPVBQESA-N 0 0 221.216 0.022 10 0 BCAERN CCOC(=O)C1=CN=C2C(C)=CC=CN2[C@@H]1O ZINC000585656146 346652890 /nfs/dbraw/zinc/65/28/90/346652890.db2.gz MYJAODQGOZARSY-LLVKDONJSA-N 0 0 234.255 0.940 10 0 BCAERN CCOC(=O)C1=NN=C2C=CC(C)=CN2[C@H]1O ZINC000585656088 346652916 /nfs/dbraw/zinc/65/29/16/346652916.db2.gz FSLLSNJYPVXQFM-JTQLQIEISA-N 0 0 235.243 0.412 10 0 BCAERN C[C@@]1(C(=O)N2CC(CO)C2)CCCS1 ZINC000164792668 346626095 /nfs/dbraw/zinc/62/60/95/346626095.db2.gz STTTVGUWYOYCDO-JTQLQIEISA-N 0 0 215.318 0.723 10 0 BCAERN CCN(Cc1ccoc1)C(=O)[C@H]1CNC(=O)C1 ZINC000588052084 346626708 /nfs/dbraw/zinc/62/67/08/346626708.db2.gz GDYMDCLUKISVOU-SNVBAGLBSA-N 0 0 236.271 0.764 10 0 BCAERN Cc1c(N)cc(Cl)cc1S(N)(=O)=O ZINC000164810669 346627286 /nfs/dbraw/zinc/62/72/86/346627286.db2.gz PBSOEVHRLPNOMS-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN Cn1cnc2c1[C@@H](c1csnn1)NCC2 ZINC000725242756 537985192 /nfs/dbraw/zinc/98/51/92/537985192.db2.gz QHOIUCUIQDKWBI-MRVPVSSYSA-N 0 0 221.289 0.507 10 0 BCAERN CCc1nnnn1CCNC(=O)OC(C)(C)C ZINC000168388657 346735332 /nfs/dbraw/zinc/73/53/32/346735332.db2.gz HFQMHKPEMIUENA-UHFFFAOYSA-N 0 0 241.295 0.760 10 0 BCAERN COC(=O)C(=O)NCc1ccc(F)cn1 ZINC000206110437 346737755 /nfs/dbraw/zinc/73/77/55/346737755.db2.gz LWVOLVYGSMYSOR-UHFFFAOYSA-N 0 0 212.180 0.010 10 0 BCAERN CC[C@@H](Nc1nc(CCOC)ns1)C(N)=O ZINC000309717383 347145253 /nfs/dbraw/zinc/14/52/53/347145253.db2.gz UKLISDBYUKQKJS-ZCFIWIBFSA-N 0 0 244.320 0.403 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@H](C)C(C)=O ZINC000039271079 347189572 /nfs/dbraw/zinc/18/95/72/347189572.db2.gz PLDXBVOWNZNRQP-SSDOTTSWSA-N 0 0 230.260 0.954 10 0 BCAERN COCC(=O)NC1CN(C(=O)CC2CCC2)C1 ZINC000185261819 347194986 /nfs/dbraw/zinc/19/49/86/347194986.db2.gz SOZKRVMZWNIWOK-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN O=c1[nH]cc(C(F)(F)C(F)(F)F)c(=O)[nH]1 ZINC000039199675 347182012 /nfs/dbraw/zinc/18/20/12/347182012.db2.gz ZNTBLGMBXUKFBN-UHFFFAOYSA-N 0 0 230.092 0.717 10 0 BCAERN CCOC(=O)CN1C(=O)CC[C@H]1C(=O)OCC ZINC000039171179 347182923 /nfs/dbraw/zinc/18/29/23/347182923.db2.gz YECKGYLWHMBGTJ-QMMMGPOBSA-N 0 0 243.259 0.104 10 0 BCAERN COC(=O)[C@@H]1CO[C@]2(C[C@@H](C)O[C@@H](C)C2)N1 ZINC000669380397 537987671 /nfs/dbraw/zinc/98/76/71/537987671.db2.gz LXILMLUATLTEOZ-QCBRBAQYSA-N 0 0 229.276 0.432 10 0 BCAERN Nc1ccc(CO)c(Br)n1 ZINC000167816323 347225444 /nfs/dbraw/zinc/22/54/44/347225444.db2.gz ARDOINBUQPFBEW-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN Cc1cc(CN2CCCNC(=O)[C@H]2C)no1 ZINC000189321695 347301075 /nfs/dbraw/zinc/30/10/75/347301075.db2.gz MWDVOMWTOUHHMH-SECBINFHSA-N 0 0 223.276 0.693 10 0 BCAERN COC(=O)[C@@H]1CCC[N@@H+]1[C@@H]1CCC[C@H]1O ZINC000250364365 362800908 /nfs/dbraw/zinc/80/09/08/362800908.db2.gz IIIZSERXKADEHF-KXUCPTDWSA-N 0 0 213.277 0.537 10 0 BCAERN CO[C@@H]([C@H](C)NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000388278625 347286971 /nfs/dbraw/zinc/28/69/71/347286971.db2.gz KOGXHPGXNGFGSR-ARENWVFISA-N 0 0 240.303 0.052 10 0 BCAERN COC(=O)[C@@H]1CS[C@@H]2CCC[C@H]2N1 ZINC000250365771 362801116 /nfs/dbraw/zinc/80/11/16/362801116.db2.gz JMOVUDYDTFNKTK-GJMOJQLCSA-N 0 0 201.291 0.786 10 0 BCAERN CC[C@H](C)NC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000343286712 133659276 /nfs/dbraw/zinc/65/92/76/133659276.db2.gz YQFJPYNRQKAQSZ-LPEHRKFASA-N 0 0 230.308 0.576 10 0 BCAERN CC1(C)COCC[N@@H+]1[C@@H]1CC[C@H]1C(=O)[O-] ZINC000250816246 362823203 /nfs/dbraw/zinc/82/32/03/362823203.db2.gz XJYMNVMENPHUIF-RKDXNWHRSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]([C@H]2CCOC2)C1 ZINC000250813134 362823543 /nfs/dbraw/zinc/82/35/43/362823543.db2.gz VRFDOJJVOWADMA-GXSJLCMTSA-N 0 0 213.277 0.962 10 0 BCAERN CCCCOC[C@H](O)CN1CCO[C@H](C)C1 ZINC000193246209 347393048 /nfs/dbraw/zinc/39/30/48/347393048.db2.gz RKWHHOBKWPFMEL-VXGBXAGGSA-N 0 0 231.336 0.885 10 0 BCAERN CCCCOC[C@@H](O)Cn1nc(C)ccc1=O ZINC000193254186 347393758 /nfs/dbraw/zinc/39/37/58/347393758.db2.gz XMCIONJIJGDYBC-NSHDSACASA-N 0 0 240.303 0.729 10 0 BCAERN CN1CCN(N=c2[nH]snc2Cl)CC1 ZINC000149672121 347428090 /nfs/dbraw/zinc/42/80/90/347428090.db2.gz KGRFFHLSLSKDJY-UHFFFAOYSA-N 0 0 233.728 0.766 10 0 BCAERN CNS(=O)(=O)c1occc1-c1cnccn1 ZINC000675055278 537990088 /nfs/dbraw/zinc/99/00/88/537990088.db2.gz YXSXPJCRTLVMMB-UHFFFAOYSA-N 0 0 239.256 0.645 10 0 BCAERN Cc1ccccc1/C=c1/sc2n(c1=O)CCN=2 ZINC000035042235 179244897 /nfs/dbraw/zinc/24/48/97/179244897.db2.gz LAAXKGGFKYGHFX-DHZHZOJOSA-N 0 0 244.319 0.680 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2c(c1)OCO2 ZINC000616973419 347543710 /nfs/dbraw/zinc/54/37/10/347543710.db2.gz XHSUZBJMIUTNII-MRVPVSSYSA-N 0 0 248.238 0.034 10 0 BCAERN C=Cc1nc([C@H]2CCS(=O)(=O)C2)no1 ZINC000149745292 347507979 /nfs/dbraw/zinc/50/79/79/347507979.db2.gz KSEWBIMRVLGBSS-LURJTMIESA-N 0 0 214.246 0.615 10 0 BCAERN C[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616973300 347544071 /nfs/dbraw/zinc/54/40/71/347544071.db2.gz VBKDTMRGGZDXBO-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN Cc1ccccc1C(=O)N[C@@H]1C[C@@H](O)[C@@H](CO)C1 ZINC000085468634 179251336 /nfs/dbraw/zinc/25/13/36/179251336.db2.gz WZUFSLXPPCOYMM-NTZNESFSSA-N 0 0 249.310 0.857 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)ccc1O ZINC000616961602 347536875 /nfs/dbraw/zinc/53/68/75/347536875.db2.gz YUZKTIXBMXWZRI-SECBINFHSA-N 0 0 234.255 0.319 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(Cl)cn1 ZINC000616965025 347543218 /nfs/dbraw/zinc/54/32/18/347543218.db2.gz SZFMJCLTEFCBMD-MRVPVSSYSA-N 0 0 239.662 0.353 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(Cl)cc1 ZINC000616973197 347552645 /nfs/dbraw/zinc/55/26/45/347552645.db2.gz SARWHABXINGJMK-SECBINFHSA-N 0 0 238.674 0.958 10 0 BCAERN COC(=O)c1ccc(NN(C)C)c(N)c1 ZINC000149950195 347573939 /nfs/dbraw/zinc/57/39/39/347573939.db2.gz YSVTVZZFTNLRSZ-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN CC(F)(F)CCC(=O)N[C@@H]1CCNC1=O ZINC000616968228 347548017 /nfs/dbraw/zinc/54/80/17/347548017.db2.gz TYVCOUOCXKIUEW-ZCFIWIBFSA-N 0 0 220.219 0.427 10 0 BCAERN CC(C)(C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616969273 347549101 /nfs/dbraw/zinc/54/91/01/347549101.db2.gz KINHETXYLGIJRQ-LLVKDONJSA-N 0 0 246.310 0.969 10 0 BCAERN Cc1occc1C(=O)N[C@@H]1CCNC1=O ZINC000616969246 347549122 /nfs/dbraw/zinc/54/91/22/347549122.db2.gz JWBWGWNGSLSRAO-MRVPVSSYSA-N 0 0 208.217 0.206 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(F)c(F)c1 ZINC000616970524 347549776 /nfs/dbraw/zinc/54/97/76/347549776.db2.gz AILPPCUWTMEUKC-SECBINFHSA-N 0 0 240.209 0.583 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccccc1F ZINC000616972409 347551269 /nfs/dbraw/zinc/55/12/69/347551269.db2.gz FVEGIXUUQWEDHB-SECBINFHSA-N 0 0 222.219 0.444 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cc1C ZINC000616972580 347551929 /nfs/dbraw/zinc/55/19/29/347551929.db2.gz IWMXRJUFNIHBLC-LLVKDONJSA-N 0 0 232.283 0.922 10 0 BCAERN C[C@H]1[C@@](C)(CS(N)(=O)=O)[C@@]1(F)Cl ZINC000669380809 537992616 /nfs/dbraw/zinc/99/26/16/537992616.db2.gz WRJHZXUXSLTQCW-KVQBGUIXSA-N 0 0 215.677 0.836 10 0 BCAERN Cc1ccccc1Cn1nnc2c1nc[nH]c2=O ZINC000057351969 179293965 /nfs/dbraw/zinc/29/39/65/179293965.db2.gz FYCPZTOUSGBWDM-UHFFFAOYSA-N 0 0 241.254 0.871 10 0 BCAERN COC(=O)[C@@H]1CO[C@@]2(COC3(CCC3)C2)N1 ZINC000669381064 537992861 /nfs/dbraw/zinc/99/28/61/537992861.db2.gz XBNOCDUSXROIIJ-KWQFWETISA-N 0 0 227.260 0.187 10 0 BCAERN C[C@H]1[C@](C)(CS(N)(=O)=O)[C@@]1(F)Cl ZINC000669380804 537992898 /nfs/dbraw/zinc/99/28/98/537992898.db2.gz WRJHZXUXSLTQCW-HCWXCVPCSA-N 0 0 215.677 0.836 10 0 BCAERN Cc1ccccc1OCC(=O)NC(N)=O ZINC000005866113 179310007 /nfs/dbraw/zinc/31/00/07/179310007.db2.gz KDFZRJWJGIJOEL-UHFFFAOYSA-N 0 0 208.217 0.569 10 0 BCAERN CC(=O)OC[C@H]1OC(=O)CC[C@@H]1OC(C)=O ZINC000196450955 347888975 /nfs/dbraw/zinc/88/89/75/347888975.db2.gz CJVMXSPIPYPQMI-DTWKUNHWSA-N 0 0 230.216 0.187 10 0 BCAERN CCOC(=O)[C@@H](CC)N1CCOC[C@H]1CO ZINC000253081208 347935584 /nfs/dbraw/zinc/93/55/84/347935584.db2.gz WCNPHTLHJGQNJQ-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN CC(C)(C)OC(=O)NC(C)(C)[C@@H]([NH3+])C(=O)[O-] ZINC000217771793 347938127 /nfs/dbraw/zinc/93/81/27/347938127.db2.gz SJHUKHWDMTTYMY-LURJTMIESA-N 0 0 232.280 0.702 10 0 BCAERN CNS(=O)(=O)C[C@@H]1C[C@@H]2CCC[C@@H]12 ZINC000669381715 537995684 /nfs/dbraw/zinc/99/56/84/537995684.db2.gz STEMCOUROBIHAX-XHNCKOQMSA-N 0 0 203.307 0.972 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCSC1)c1nncn1C ZINC000037016769 348014833 /nfs/dbraw/zinc/01/48/33/348014833.db2.gz IJTCHBFPAWRADZ-JGVFFNPUSA-N 0 0 212.322 0.971 10 0 BCAERN CCOC(=O)C(=O)N1CC[C@@H](C(C)(C)O)C1 ZINC000616570499 348066772 /nfs/dbraw/zinc/06/67/72/348066772.db2.gz GMXHPQVKRWDLEV-MRVPVSSYSA-N 0 0 229.276 0.169 10 0 BCAERN CCC(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616570485 348066863 /nfs/dbraw/zinc/06/68/63/348066863.db2.gz BFUMTHAWVXXKQC-SECBINFHSA-N 0 0 228.292 0.437 10 0 BCAERN CCC[NH+](CCC)CC[C@@H](N)C(=O)[O-] ZINC000062442190 537997127 /nfs/dbraw/zinc/99/71/27/537997127.db2.gz MLMANMXYDGRMLL-SECBINFHSA-N 0 0 202.298 0.910 10 0 BCAERN O=S1(=O)CCc2nc(F)sc2C1 ZINC000616570668 348079962 /nfs/dbraw/zinc/07/99/62/348079962.db2.gz TXAISQGYTWQREM-UHFFFAOYSA-N 0 0 207.251 0.753 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000374376361 187387600 /nfs/dbraw/zinc/38/76/00/187387600.db2.gz DGSJGRHRXDZCTO-IUCAKERBSA-N 0 0 217.240 0.287 10 0 BCAERN O=C(CC1CC1)N1CCC(CO)(CO)CC1 ZINC000616571237 348190440 /nfs/dbraw/zinc/19/04/40/348190440.db2.gz FSBJTTPFGBFVEW-UHFFFAOYSA-N 0 0 227.304 0.380 10 0 BCAERN Nc1ccnc(N2CC[C@@]3(CCOC3)C2)n1 ZINC000222035219 348205237 /nfs/dbraw/zinc/20/52/37/348205237.db2.gz QCNLAHCFCUGFAS-LLVKDONJSA-N 0 0 220.276 0.676 10 0 BCAERN Nc1ccnc(N2CC[C@]3(CCOC3)C2)n1 ZINC000222035165 348205406 /nfs/dbraw/zinc/20/54/06/348205406.db2.gz QCNLAHCFCUGFAS-NSHDSACASA-N 0 0 220.276 0.676 10 0 BCAERN Cc1nc(C)c(Cn2cc([C@@H](C)O)nn2)o1 ZINC000669381797 537998806 /nfs/dbraw/zinc/99/88/06/537998806.db2.gz VQOKOYCHEVTMNE-SSDOTTSWSA-N 0 0 222.248 0.985 10 0 BCAERN Cc1cccnc1CNC(=O)c1c[nH]nc1N ZINC000071345849 179382866 /nfs/dbraw/zinc/38/28/66/179382866.db2.gz GPAWDYQSFUKCGF-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN COc1ccc(N2CCOCC2=O)c(O)c1 ZINC000725244895 538000292 /nfs/dbraw/zinc/00/02/92/538000292.db2.gz YIMGMJDVXBAKNG-UHFFFAOYSA-N 0 0 223.228 0.764 10 0 BCAERN Cc1cccnc1CN1CCO[C@@H](CO)C1 ZINC000162726107 179375066 /nfs/dbraw/zinc/37/50/66/179375066.db2.gz FLDRZVYLIUDLIO-LLVKDONJSA-N 0 0 222.288 0.583 10 0 BCAERN CC(C)(C)OC(=O)NN1CCC(O)CC1 ZINC000224619824 348259188 /nfs/dbraw/zinc/25/91/88/348259188.db2.gz PVISQDYOGMVOHX-UHFFFAOYSA-N 0 0 216.281 0.883 10 0 BCAERN Cn1ncc2cc(N3C[C@H](CO)OC3=O)ccc21 ZINC000224975855 348273096 /nfs/dbraw/zinc/27/30/96/348273096.db2.gz UNLNVKNWRKDBLM-SNVBAGLBSA-N 0 0 247.254 0.891 10 0 BCAERN C[NH+]1CCC(NC(=O)n2ccnc2)CC1 ZINC000037267762 348296315 /nfs/dbraw/zinc/29/63/15/348296315.db2.gz QBKRCHJPVNGJSK-UHFFFAOYSA-N 0 0 208.265 0.535 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]1(C)c1cn(C)cn1 ZINC000669382119 538001821 /nfs/dbraw/zinc/00/18/21/538001821.db2.gz AJEXQUGUWLKXIM-VHSXEESVSA-N 0 0 210.233 0.597 10 0 BCAERN Nc1ccc(Cl)c(NC(=O)CO)c1 ZINC000037285439 348310195 /nfs/dbraw/zinc/31/01/95/348310195.db2.gz RBBQIODVDKSMAC-UHFFFAOYSA-N 0 0 200.625 0.853 10 0 BCAERN Nc1ccc(NC(=O)CO)c(Br)c1 ZINC000037285438 348310527 /nfs/dbraw/zinc/31/05/27/348310527.db2.gz TYHPZOKATKMRNJ-UHFFFAOYSA-N 0 0 245.076 0.962 10 0 BCAERN C[C@H](CC(=O)[O-])N1CC[N@@H+]2CCC[C@H]2C1 ZINC000251458360 362878743 /nfs/dbraw/zinc/87/87/43/362878743.db2.gz CJWWHNXYWVVSID-ZJUUUORDSA-N 0 0 212.293 0.630 10 0 BCAERN CC(C)N(CC(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000339720888 187394446 /nfs/dbraw/zinc/39/44/46/187394446.db2.gz CCZYYNAXVUUJGZ-SSDOTTSWSA-N 0 0 234.246 0.625 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N1CCOC[C@H]1CO ZINC000595718615 348327202 /nfs/dbraw/zinc/32/72/02/348327202.db2.gz WCBUXZWJOZUQBG-GHMZBOCLSA-N 0 0 245.319 0.267 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCCCC[C@H]1O)C(=O)[O-] ZINC000251530310 362884404 /nfs/dbraw/zinc/88/44/04/362884404.db2.gz FDUSNLVPNGBSTL-DJLDLDEBSA-N 0 0 201.266 0.743 10 0 BCAERN CCN1CCC(C(=O)[O-])([NH+](C)C)CC1 ZINC000037357956 348346874 /nfs/dbraw/zinc/34/68/74/348346874.db2.gz PJPJGHOIBUQRAX-UHFFFAOYSA-N 0 0 200.282 0.487 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12COC[C@H]2C(C)C ZINC000669382562 538002566 /nfs/dbraw/zinc/00/25/66/538002566.db2.gz BLWGBBVVPSGZOA-LSJOCFKGSA-N 0 0 214.261 0.990 10 0 BCAERN O=C([O-])[C@H]([C@@H]1CCOC1)[NH+]1CCCCC1 ZINC000037362060 348355795 /nfs/dbraw/zinc/35/57/95/348355795.db2.gz RCMHLIKSBVMBCL-ZJUUUORDSA-N 0 0 213.277 0.962 10 0 BCAERN CN(CC(N)=O)c1nsnc1Cl ZINC000037372369 348355871 /nfs/dbraw/zinc/35/58/71/348355871.db2.gz DKYCTZWIOWHNHM-UHFFFAOYSA-N 0 0 206.658 0.113 10 0 BCAERN C[C@H](C(N)=S)S(=O)(=O)N1CC[C@H](C)C1 ZINC000251789854 362918748 /nfs/dbraw/zinc/91/87/48/362918748.db2.gz WZRPSWZUBJXZLJ-NKWVEPMBSA-N 0 0 236.362 0.333 10 0 BCAERN C[C@H]1CN(C(=O)OC(C)(C)C)CC2(COC2)N1 ZINC000498036447 362925983 /nfs/dbraw/zinc/92/59/83/362925983.db2.gz HEQKBJZRHDPYEM-VIFPVBQESA-N 0 0 242.319 0.984 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCC[C@@H]2OC ZINC000669382689 538004484 /nfs/dbraw/zinc/00/44/84/538004484.db2.gz IYBUDMLWTYTDAK-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CCCn1cc([C@@]2(C)O[C@@H]2C(=O)OC)nn1 ZINC000669382753 538004147 /nfs/dbraw/zinc/00/41/47/538004147.db2.gz CJXKQMJJUIFPQX-PSASIEDQSA-N 0 0 225.248 0.475 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCC[C@H]2OC ZINC000669382687 538004190 /nfs/dbraw/zinc/00/41/90/538004190.db2.gz IYBUDMLWTYTDAK-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)C(=O)c1ccccc1C(=O)OC ZINC000038524505 362922398 /nfs/dbraw/zinc/92/23/98/362922398.db2.gz CHSOAXWXDPIKDV-UHFFFAOYSA-N 0 0 222.196 0.829 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)CC2(C)COC2)C1 ZINC000334800220 133748567 /nfs/dbraw/zinc/74/85/67/133748567.db2.gz XDXYGJUSTBCMGL-VIFPVBQESA-N 0 0 233.333 0.695 10 0 BCAERN Cc1ccnc(N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000019844104 179457662 /nfs/dbraw/zinc/45/76/62/179457662.db2.gz UIKLSPMONGVIAX-SECBINFHSA-N 0 0 226.301 0.989 10 0 BCAERN CCOC[C@H](O)CN1CC(n2cccn2)C1 ZINC000603556130 349992906 /nfs/dbraw/zinc/99/29/06/349992906.db2.gz WKNOZMAKOUWWAR-LLVKDONJSA-N 0 0 225.292 0.137 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2CCNC2=O)nc1C ZINC000596312094 348504500 /nfs/dbraw/zinc/50/45/00/348504500.db2.gz SHVVCTBABKKSSF-SECBINFHSA-N 0 0 249.270 0.477 10 0 BCAERN N#Cc1ccc(N2CC[C@@H](CCO)C2)nn1 ZINC000396936276 349999330 /nfs/dbraw/zinc/99/93/30/349999330.db2.gz DOXZPHPAVUMUTH-VIFPVBQESA-N 0 0 218.260 0.557 10 0 BCAERN CCSC(=O)[C@@](C)(CO)C(=O)OC ZINC000584657869 490178699 /nfs/dbraw/zinc/17/86/99/490178699.db2.gz JRHYDYQOPCBGSD-QMMMGPOBSA-N 0 0 206.263 0.438 10 0 BCAERN COC(=O)c1cncc(NC2CC(CO)C2)n1 ZINC000596570253 348584969 /nfs/dbraw/zinc/58/49/69/348584969.db2.gz XIMYBPAKJLVGTR-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@@]12CCCOC2 ZINC000669383196 538009064 /nfs/dbraw/zinc/00/90/64/538009064.db2.gz GUVRAOOAJVXFIQ-ZJUUUORDSA-N 0 0 200.234 0.888 10 0 BCAERN C[C@@](N)(C(N)=O)c1c(F)cccc1F ZINC000037460067 348614263 /nfs/dbraw/zinc/61/42/63/348614263.db2.gz OFFQBXINLRNTPO-VIFPVBQESA-N 0 0 200.188 0.624 10 0 BCAERN O=C(C[C@H](O)CO)OCc1ccccc1 ZINC000207480737 348768805 /nfs/dbraw/zinc/76/88/05/348768805.db2.gz MBYWLHWHQJSDPY-JTQLQIEISA-N 0 0 210.229 0.473 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@@H]2CC ZINC000669383554 538011269 /nfs/dbraw/zinc/01/12/69/538011269.db2.gz JEXGTKIKCKYEJV-OYNCUSHFSA-N 0 0 200.234 0.744 10 0 BCAERN Nc1cc(Br)c(=O)n(C2COC2)c1 ZINC000725247442 538010866 /nfs/dbraw/zinc/01/08/66/538010866.db2.gz YTHVMKQJOTYJFA-UHFFFAOYSA-N 0 0 245.076 0.764 10 0 BCAERN Cc1nc(CNC[C@H](O)C(C)(C)C)no1 ZINC000308824674 348762087 /nfs/dbraw/zinc/76/20/87/348762087.db2.gz QWDXBNXUNDAWBL-QMMMGPOBSA-N 0 0 213.281 0.875 10 0 BCAERN C[C@@H](N[C@@H]1CCCNC1=O)c1nccn1C ZINC000070008215 490195070 /nfs/dbraw/zinc/19/50/70/490195070.db2.gz CAQKWNDAQWJETO-RKDXNWHRSA-N 0 0 222.292 0.349 10 0 BCAERN COC(=O)[C@H]1O[C@]12CCc1ncccc1C2 ZINC000669384137 538013461 /nfs/dbraw/zinc/01/34/61/538013461.db2.gz OGQNQBDYNDVARY-PWSUYJOCSA-N 0 0 219.240 0.881 10 0 BCAERN CC[C@H](C)n1c(=O)c(N)cn(CC)c1=O ZINC000725247409 538013479 /nfs/dbraw/zinc/01/34/79/538013479.db2.gz SUYHTKZMUFCDEI-ZETCQYMHSA-N 0 0 211.265 0.583 10 0 BCAERN CC[C@@H]1COC[C@@]12O[C@@]2(Cl)C(=O)OC ZINC000669384336 538015659 /nfs/dbraw/zinc/01/56/59/538015659.db2.gz TVYHXDKXTTYFQU-VDAHYXPESA-N 0 0 220.652 0.920 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]1(C)c1cn(C)nn1 ZINC000669384282 538015114 /nfs/dbraw/zinc/01/51/14/538015114.db2.gz RSPHCYXSXOTCKD-SFYZADRCSA-N 0 0 231.639 0.169 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CO[C@H](C1CC1)C2 ZINC000669384585 538017499 /nfs/dbraw/zinc/01/74/99/538017499.db2.gz YJQDGRGHWWQVPN-LSJOCFKGSA-N 0 0 212.245 0.886 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CO[C@@H](CC)C2 ZINC000669384601 538017519 /nfs/dbraw/zinc/01/75/19/538017519.db2.gz YMOGZKKUIRDFRV-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CC[C@H](C(N)=O)n1nc(N)nc1Br ZINC000725248788 538017720 /nfs/dbraw/zinc/01/77/20/538017720.db2.gz NNZFHKTXQNOABJ-GSVOUGTGSA-N 0 0 248.084 0.059 10 0 BCAERN COCC(COC)n1cc(N)ccc1=O ZINC000725248968 538018094 /nfs/dbraw/zinc/01/80/94/538018094.db2.gz BRNRXAWZKXENHY-UHFFFAOYSA-N 0 0 212.249 0.264 10 0 BCAERN COC(=O)[C@H](C)n1nc(N)nc1Br ZINC000725249007 538018115 /nfs/dbraw/zinc/01/81/15/538018115.db2.gz LFWAMRCQZPKBSK-VKHMYHEASA-N 0 0 249.068 0.357 10 0 BCAERN Cn1cc(N)c(=O)n(C2CCCC2)c1=O ZINC000725248695 538018548 /nfs/dbraw/zinc/01/85/48/538018548.db2.gz NFHCDYRAVWFTEC-UHFFFAOYSA-N 0 0 209.249 0.244 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCO[C@@H]2C ZINC000669384580 538016353 /nfs/dbraw/zinc/01/63/53/538016353.db2.gz YINOJDXGVMIKST-SZEHBUNVSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@@H](C)n1nc(N)nc1Br ZINC000725249006 538018806 /nfs/dbraw/zinc/01/88/06/538018806.db2.gz LFWAMRCQZPKBSK-GSVOUGTGSA-N 0 0 249.068 0.357 10 0 BCAERN CC(=O)N1C(=O)/C(=C/c2cccnc2)NC1=S ZINC000005685847 187412852 /nfs/dbraw/zinc/41/28/52/187412852.db2.gz OSERUUXVQYDZLX-UITAMQMPSA-N 0 0 247.279 0.686 10 0 BCAERN Cc1cc2ncnn2c(N[C@@H](C)C(N)=O)c1 ZINC000035048014 187421200 /nfs/dbraw/zinc/42/12/00/187421200.db2.gz SKDUVJRTUHEVMC-ZETCQYMHSA-N 0 0 219.248 0.323 10 0 BCAERN CC(C)(F)Cn1cc(N)c(=O)[nH]c1=O ZINC000725250010 538022400 /nfs/dbraw/zinc/02/24/00/538022400.db2.gz PYVKECVNBGTCOH-UHFFFAOYSA-N 0 0 201.201 0.279 10 0 BCAERN C[C@@H](C(=O)N1CCCC1)n1cc(N)nn1 ZINC000725249865 538022502 /nfs/dbraw/zinc/02/25/02/538022502.db2.gz OMGXQEOQLIYCKF-ZETCQYMHSA-N 0 0 209.253 0.044 10 0 BCAERN CC(C)n1ccc(Cn2cnc(N)n2)n1 ZINC000082866466 538024156 /nfs/dbraw/zinc/02/41/56/538024156.db2.gz HELJUSZYXUBBFJ-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN Cn1ncc(Br)c(N)c1=O ZINC000039217000 187427058 /nfs/dbraw/zinc/42/70/58/187427058.db2.gz UHYDXVMQDKMFKE-UHFFFAOYSA-N 0 0 204.027 0.125 10 0 BCAERN CC(C)(NC(=O)[C@H]1CCCO1)C(N)=S ZINC000040349959 187427769 /nfs/dbraw/zinc/42/77/69/187427769.db2.gz UVDDLKQTNCCQBP-ZCFIWIBFSA-N 0 0 216.306 0.346 10 0 BCAERN CC1CC(Cn2cc(N)c(C(N)=O)n2)C1 ZINC000725250051 538023153 /nfs/dbraw/zinc/02/31/53/538023153.db2.gz VYJSFEIUAAOXRN-UHFFFAOYSA-N 0 0 208.265 0.610 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1cc(N)nn1 ZINC000725249989 538023217 /nfs/dbraw/zinc/02/32/17/538023217.db2.gz SWRYUXHKSBXBLE-BQBZGAKWSA-N 0 0 211.269 0.336 10 0 BCAERN C/C=C\C(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573774 349072871 /nfs/dbraw/zinc/07/28/71/349072871.db2.gz SXXCPVDHSDBQDO-ZMWSMAPVSA-N 0 0 240.303 0.522 10 0 BCAERN O=C(C1CCC1)N1CCC(CO)(CO)CC1 ZINC000616573901 349073721 /nfs/dbraw/zinc/07/37/21/349073721.db2.gz UTFLUKMIYPDTIN-UHFFFAOYSA-N 0 0 227.304 0.380 10 0 BCAERN COc1cc(NC(=O)[C@@H]2CCOC2)cnc1N ZINC000616574151 349076614 /nfs/dbraw/zinc/07/66/14/349076614.db2.gz XNZNENDPVCXRPF-SSDOTTSWSA-N 0 0 237.259 0.647 10 0 BCAERN CCc1nc(C(=O)[O-])c(N2CC[NH2+]CC2)o1 ZINC000616574645 349080698 /nfs/dbraw/zinc/08/06/98/349080698.db2.gz UXIOMBLJAMRZMX-UHFFFAOYSA-N 0 0 225.248 0.345 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)CC1OCCO1 ZINC000616575387 349095196 /nfs/dbraw/zinc/09/51/96/349095196.db2.gz AAELHTDFZRBVSU-ZETCQYMHSA-N 0 0 217.265 0.418 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)CC1OCCO1 ZINC000616575380 349095500 /nfs/dbraw/zinc/09/55/00/349095500.db2.gz AAELHTDFZRBVSU-SSDOTTSWSA-N 0 0 217.265 0.418 10 0 BCAERN CCOC(=O)c1cnc(N2CC=CCN2)nc1C ZINC000599113012 349099487 /nfs/dbraw/zinc/09/94/87/349099487.db2.gz VWEYABCPYOZGEI-UHFFFAOYSA-N 0 0 248.286 0.843 10 0 BCAERN CCC[C@H](NC(=O)[C@@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000070619035 490226392 /nfs/dbraw/zinc/22/63/92/490226392.db2.gz ZNXHGJSKNBNUDM-GZMMTYOYSA-N 0 0 228.292 0.498 10 0 BCAERN Nc1cnn(Cc2ccncc2Cl)n1 ZINC000725250292 538025179 /nfs/dbraw/zinc/02/51/79/538025179.db2.gz FYIOXFCJFBDHAJ-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN CC(C)N1CC[C@H](n2ncc(N)n2)C1=O ZINC000725250418 538026408 /nfs/dbraw/zinc/02/64/08/538026408.db2.gz ILHYLQCQXMDRNP-ZETCQYMHSA-N 0 0 209.253 0.042 10 0 BCAERN Cc1nn(C)c(Cn2ncc(N)n2)c1Cl ZINC000725250476 538026710 /nfs/dbraw/zinc/02/67/10/538026710.db2.gz KGTDENFXZNCVSI-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)CC1CCC1 ZINC000361975638 490228551 /nfs/dbraw/zinc/22/85/51/490228551.db2.gz BGCMLUCKZHSTMQ-UHFFFAOYSA-N 0 0 233.333 0.931 10 0 BCAERN C[C@@H]([NH2+]CCC1(C)OCCO1)C(=O)[O-] ZINC000616579254 349138346 /nfs/dbraw/zinc/13/83/46/349138346.db2.gz RXAWFMCHTNISQV-SSDOTTSWSA-N 0 0 203.238 0.202 10 0 BCAERN Cc1csc(C(=O)N2CCO[C@H](CO)C2)c1 ZINC000293814020 179764943 /nfs/dbraw/zinc/76/49/43/179764943.db2.gz YVEYDJCNKCOKEW-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN CC[C@@H](C)[C@@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725251434 538029626 /nfs/dbraw/zinc/02/96/26/538029626.db2.gz IDANZECXOCGSSJ-SCZZXKLOSA-N 0 0 246.332 0.694 10 0 BCAERN COc1nscc1Cn1ncc(N)n1 ZINC000725251012 538030253 /nfs/dbraw/zinc/03/02/53/538030253.db2.gz VSAONGNYFMGCMR-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN Cn1nccc1[C@H](NCc1ccccc1)C(N)=O ZINC000299805596 538030558 /nfs/dbraw/zinc/03/05/58/538030558.db2.gz WMMMCTRMKUYERO-LBPRGKRZSA-N 0 0 244.298 0.736 10 0 BCAERN Cn1nccc1[C@@H](NCc1ccccc1)C(N)=O ZINC000299805595 538030628 /nfs/dbraw/zinc/03/06/28/538030628.db2.gz WMMMCTRMKUYERO-GFCCVEGCSA-N 0 0 244.298 0.736 10 0 BCAERN N[C@@]1(c2nccs2)CCS(=O)(=O)C1 ZINC000062963228 349292456 /nfs/dbraw/zinc/29/24/56/349292456.db2.gz CWSGXESRYHFUJH-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN O=S1(=O)CC[C@](O)(c2ccccc2)C1 ZINC000062961882 349293898 /nfs/dbraw/zinc/29/38/98/349293898.db2.gz SSBFQBMWNYRZCM-SNVBAGLBSA-N 0 0 212.270 0.693 10 0 BCAERN CCN1C(=O)N[C@@H](CC(F)(F)F)C1=O ZINC000307266932 349258210 /nfs/dbraw/zinc/25/82/10/349258210.db2.gz HPXLGSDOAZWUJA-BYPYZUCNSA-N 0 0 210.155 0.879 10 0 BCAERN COCCc1nsc(N[C@@H]2C[C@H]2CO)n1 ZINC000308968721 349259789 /nfs/dbraw/zinc/25/97/89/349259789.db2.gz XQVIISPWSWDOQI-NKWVEPMBSA-N 0 0 229.305 0.520 10 0 BCAERN C[C@H]1OCC[C@H]1S[C@@H]1COC[C@H]1O ZINC000616581473 349264183 /nfs/dbraw/zinc/26/41/83/349264183.db2.gz SWIWFOOVYZMDSW-FNCVBFRFSA-N 0 0 204.291 0.657 10 0 BCAERN C[C@@H]1OCC[C@H]1S[C@@H]1COC[C@H]1O ZINC000616581474 349264446 /nfs/dbraw/zinc/26/44/46/349264446.db2.gz SWIWFOOVYZMDSW-JQCXWYLXSA-N 0 0 204.291 0.657 10 0 BCAERN C[C@H]1OCC[C@@H]1S[C@@H]1COC[C@H]1O ZINC000616581475 349264630 /nfs/dbraw/zinc/26/46/30/349264630.db2.gz SWIWFOOVYZMDSW-LURQLKTLSA-N 0 0 204.291 0.657 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)NCc1ccco1 ZINC000036939342 179836028 /nfs/dbraw/zinc/83/60/28/179836028.db2.gz PCCNPODUUGWPCR-UHFFFAOYSA-N 0 0 220.232 0.823 10 0 BCAERN CSC1CCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000300854977 349380452 /nfs/dbraw/zinc/38/04/52/349380452.db2.gz OGIHRADHMOYTKC-MRVPVSSYSA-N 0 0 242.344 0.477 10 0 BCAERN CC(=O)NCc1cccc(C(N)=S)c1 ZINC000051667060 350022693 /nfs/dbraw/zinc/02/26/93/350022693.db2.gz IKXVCCWZWCNODI-UHFFFAOYSA-N 0 0 208.286 0.957 10 0 BCAERN CCn1nc(C(=O)OC)c([C@@H]2CCOC2)c1N ZINC000725254466 538047346 /nfs/dbraw/zinc/04/73/46/538047346.db2.gz UPGXPGYIJOWAAN-SSDOTTSWSA-N 0 0 239.275 0.776 10 0 BCAERN COC(=O)[C@H]1CC(=O)N(C)[C@H]1c1cccnc1 ZINC000077286051 191006551 /nfs/dbraw/zinc/00/65/51/191006551.db2.gz LXSYCOKNUBLDNJ-ONGXEEELSA-N 0 0 234.255 0.774 10 0 in-vitro BCAERN CCn1nc(C(=O)OC)c(CCOC)c1N ZINC000725254613 538047982 /nfs/dbraw/zinc/04/79/82/538047982.db2.gz GKAIIMYLEQLONZ-UHFFFAOYSA-N 0 0 227.264 0.461 10 0 BCAERN C[C@@H]1C[C@@H](C)C[NH+](C[C@@](C)(N)C(=O)[O-])C1 ZINC000218947376 350108271 /nfs/dbraw/zinc/10/82/71/350108271.db2.gz KYYNLFRFOWTXRT-FXPVBKGRSA-N 0 0 214.309 0.766 10 0 BCAERN Cc1nc(N2CCCC2)[nH]c(=O)c1CCO ZINC000057330787 180001429 /nfs/dbraw/zinc/00/14/29/180001429.db2.gz DTVNPVOYOWMUML-UHFFFAOYSA-N 0 0 223.276 0.213 10 0 BCAERN Cc1nc(NC(=O)c2n[nH]c(N)n2)sc1C ZINC000055169443 180014967 /nfs/dbraw/zinc/01/49/67/180014967.db2.gz FASWEICGPZYTQG-UHFFFAOYSA-N 0 0 238.276 0.713 10 0 BCAERN Cc1nc(N[C@@H]2C[C@@H]2C)sc1S(N)(=O)=O ZINC000336716858 180023837 /nfs/dbraw/zinc/02/38/37/180023837.db2.gz XOVGGZVTVJWUDZ-UJURSFKZSA-N 0 0 247.345 0.919 10 0 BCAERN C[C@@H](c1nc(Cl)no1)S(C)(=O)=O ZINC000167890312 350098979 /nfs/dbraw/zinc/09/89/79/350098979.db2.gz JBPXLCMYDCPESQ-VKHMYHEASA-N 0 0 210.642 0.829 10 0 BCAERN Cc1nc([C@@H](C)N[C@@H]2CCNC2=O)cs1 ZINC000336475188 180036925 /nfs/dbraw/zinc/03/69/25/180036925.db2.gz PAGSZZVGYQXSSY-HTRCEHHLSA-N 0 0 225.317 0.991 10 0 BCAERN Cc1nc([C@@H]2NC(=O)[C@H]3COCCN32)cs1 ZINC000180265021 180045434 /nfs/dbraw/zinc/04/54/34/180045434.db2.gz DVUPYUIAAOSURX-RKDXNWHRSA-N 0 0 239.300 0.281 10 0 BCAERN COC[C@@H](C)C(=O)N(C)CCN1CCOCC1 ZINC000103434994 323248512 /nfs/dbraw/zinc/24/85/12/323248512.db2.gz TZEXBSYZFIGFIR-LLVKDONJSA-N 0 0 244.335 0.060 10 0 BCAERN Cc1nc([C@H]2NC(=O)[C@@H]3COCCN32)cs1 ZINC000180265075 180057704 /nfs/dbraw/zinc/05/77/04/180057704.db2.gz DVUPYUIAAOSURX-IUCAKERBSA-N 0 0 239.300 0.281 10 0 BCAERN CCOC(=O)[C@H]1c2cc(N)ccc2NC1=O ZINC000725255895 538052915 /nfs/dbraw/zinc/05/29/15/538052915.db2.gz PBDXHDNOAJRMNI-VIFPVBQESA-N 0 0 220.228 0.868 10 0 BCAERN COCCOC[C@](C)(N)C(F)(F)F ZINC000725255393 538051803 /nfs/dbraw/zinc/05/18/03/538051803.db2.gz PDABALXJCMIJAL-LURJTMIESA-N 0 0 201.188 0.929 10 0 BCAERN COC(=O)[C@@H]1c2cc(N)ccc2NC1=O ZINC000725256179 538055325 /nfs/dbraw/zinc/05/53/25/538055325.db2.gz VVYLNMHFVUMUBH-MRVPVSSYSA-N 0 0 206.201 0.478 10 0 BCAERN COc1ccc(C[C@@H](C)S(N)(=O)=O)cc1 ZINC000050350532 538056648 /nfs/dbraw/zinc/05/66/48/538056648.db2.gz MCHZBYHXSKCDJK-MRVPVSSYSA-N 0 0 229.301 0.915 10 0 BCAERN CCOC(=O)[C@@H]1c2cc(N)ccc2N(C)C1=O ZINC000725256217 538056801 /nfs/dbraw/zinc/05/68/01/538056801.db2.gz XQAXBYMMOLKNDB-SNVBAGLBSA-N 0 0 234.255 0.892 10 0 BCAERN Cn1nccc1-c1cc(=O)n2nc(N)sc2n1 ZINC000725257217 538062200 /nfs/dbraw/zinc/06/22/00/538062200.db2.gz KEJOLSHKAOFXIG-UHFFFAOYSA-N 0 0 248.271 0.134 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCN1C(=O)CCC1=O ZINC000133195945 191038640 /nfs/dbraw/zinc/03/86/40/191038640.db2.gz GELDZXOEQNYRFU-NXEZZACHSA-N 0 0 240.303 0.245 10 0 BCAERN Cc1nc2n(n1)CCN(CCC1(O)CC1)C2 ZINC000333578955 180113664 /nfs/dbraw/zinc/11/36/64/180113664.db2.gz VJYYWLVGBLOIJX-UHFFFAOYSA-N 0 0 222.292 0.317 10 0 BCAERN Cc1nc2ccccc2n1C[C@H]([NH3+])C(=O)[O-] ZINC000045431399 180102887 /nfs/dbraw/zinc/10/28/87/180102887.db2.gz QQVDHFRGILHBON-QMMMGPOBSA-N 0 0 219.244 0.757 10 0 BCAERN C/C=C/C(=O)N1C(=O)c2cccc(N)c2C1=O ZINC000095081857 191053460 /nfs/dbraw/zinc/05/34/60/191053460.db2.gz NMXNOJGVNMWATH-DUXPYHPUSA-N 0 0 230.223 0.968 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ncccc1N ZINC000392910741 350182038 /nfs/dbraw/zinc/18/20/38/350182038.db2.gz CHUZTJAGYMPIAD-APPZFPTMSA-N 0 0 248.286 0.061 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ncccc1N ZINC000392910746 350182502 /nfs/dbraw/zinc/18/25/02/350182502.db2.gz CHUZTJAGYMPIAD-IONNQARKSA-N 0 0 248.286 0.061 10 0 BCAERN Cc1nc2nnc3c(n2n1)CCCC3=O ZINC000072416745 180116047 /nfs/dbraw/zinc/11/60/47/180116047.db2.gz JISHFRYMXRCBLC-UHFFFAOYSA-N 0 0 203.205 0.347 10 0 BCAERN CCN(C)c1noc(CC(=O)c2ccnn2C)n1 ZINC000725257518 538065915 /nfs/dbraw/zinc/06/59/15/538065915.db2.gz PLDDBEQMFHLSEI-UHFFFAOYSA-N 0 0 249.274 0.685 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000336212994 180119152 /nfs/dbraw/zinc/11/91/52/180119152.db2.gz XEBPLEIPTLPWHR-XVKPBYJWSA-N 0 0 223.276 0.902 10 0 BCAERN Cc1nc[nH]c1CN[C@H](C)c1nncn1C ZINC000054795323 180121577 /nfs/dbraw/zinc/12/15/77/180121577.db2.gz PLPOUKZDMXWYML-MRVPVSSYSA-N 0 0 220.280 0.697 10 0 BCAERN C[C@@H]1CN(OCc2ccccc2)C(=O)[C@H]1O ZINC000034369916 350169083 /nfs/dbraw/zinc/16/90/83/350169083.db2.gz WWHNSZSTQUESSK-KOLCDFICSA-N 0 0 221.256 0.957 10 0 BCAERN Cc1ncc([C@H]2NC(=O)[C@@H]3COCCN32)s1 ZINC000093883952 180174989 /nfs/dbraw/zinc/17/49/89/180174989.db2.gz WAQUPCREWDXTSG-CBAPKCEASA-N 0 0 239.300 0.281 10 0 BCAERN Cc1ncc(N)cc1C(=O)O[C@H](C)C(N)=O ZINC000041047965 180163487 /nfs/dbraw/zinc/16/34/87/180163487.db2.gz QGFHGLKRWMWKRO-ZCFIWIBFSA-N 0 0 223.232 0.003 10 0 BCAERN Cc1ncc(N)cc1C(=O)Nc1cnn(C)c1 ZINC000038095148 180164564 /nfs/dbraw/zinc/16/45/64/180164564.db2.gz PEVLXBXDHYHEQD-UHFFFAOYSA-N 0 0 231.259 0.958 10 0 BCAERN CCNC(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000054125912 350197075 /nfs/dbraw/zinc/19/70/75/350197075.db2.gz DZPSTAIDVLDGTH-UHFFFAOYSA-N 0 0 200.625 0.778 10 0 BCAERN Cn1nccc1[C@H](O)Cc1nc(C2CC2)no1 ZINC000725257900 538069206 /nfs/dbraw/zinc/06/92/06/538069206.db2.gz ZQAUBHQEBZOIFT-SECBINFHSA-N 0 0 234.259 0.957 10 0 BCAERN Cc1ncc2c(ccn(CCO)c2=O)n1 ZINC000072416343 180176081 /nfs/dbraw/zinc/17/60/81/180176081.db2.gz FPEDYMSHDVERFR-UHFFFAOYSA-N 0 0 205.217 0.092 10 0 BCAERN Cc1nccc(CN[C@H](C)C(=O)N(C)C)n1 ZINC000038038081 180191090 /nfs/dbraw/zinc/19/10/90/180191090.db2.gz IOJLHOIMWJAFFB-MRVPVSSYSA-N 0 0 222.292 0.351 10 0 BCAERN O=C([C@@H]1CSC(=O)N1)N1CCSC1 ZINC000072973390 350232824 /nfs/dbraw/zinc/23/28/24/350232824.db2.gz YSYQNWKWYQGXOO-YFKPBYRVSA-N 0 0 218.303 0.344 10 0 BCAERN Cc1nccn1CC(=O)Nc1ccnn1C ZINC000055183250 180233302 /nfs/dbraw/zinc/23/33/02/180233302.db2.gz SQTRYJHNDNXTRS-UHFFFAOYSA-N 0 0 219.248 0.564 10 0 BCAERN Cc1nccn1CCCSC[C@@H](O)CO ZINC000267261116 180248461 /nfs/dbraw/zinc/24/84/61/180248461.db2.gz QEOZESSYOZOUQG-JTQLQIEISA-N 0 0 230.333 0.668 10 0 BCAERN [NH3+]C[C@@](O)(CC(=O)[O-])C1CCCCC1 ZINC000725259811 538080842 /nfs/dbraw/zinc/08/08/42/538080842.db2.gz JDZLIYRWNIRRSL-JTQLQIEISA-N 0 0 201.266 0.731 10 0 BCAERN O=C([O-])CC1(CCCO)CC[NH2+]CC1 ZINC000222898892 350255277 /nfs/dbraw/zinc/25/52/77/350255277.db2.gz KODNVDILKIHXKS-UHFFFAOYSA-N 0 0 201.266 0.603 10 0 BCAERN CC(C)S(=O)(=O)N1CCCC[C@@H]1CO ZINC000037657657 350283485 /nfs/dbraw/zinc/28/34/85/350283485.db2.gz YDRVGBAHASMRCW-SECBINFHSA-N 0 0 221.322 0.571 10 0 BCAERN CCOC(=O)c1cc(NCCO)c(F)cc1N ZINC000725262047 538087734 /nfs/dbraw/zinc/08/77/34/538087734.db2.gz SZHJJPBFNIZYFN-UHFFFAOYSA-N 0 0 242.250 0.989 10 0 BCAERN Cc1ncn(Cc2nnsc2N)c1C ZINC000051928353 180289540 /nfs/dbraw/zinc/28/95/40/180289540.db2.gz RJOSDIPXDGCVQV-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1cn[nH]c1 ZINC000037912470 350290803 /nfs/dbraw/zinc/29/08/03/350290803.db2.gz ACSOXYKCNCJSEK-ZETCQYMHSA-N 0 0 215.278 0.583 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1ccc(Br)nc1 ZINC000039928000 350345440 /nfs/dbraw/zinc/34/54/40/350345440.db2.gz QQSFWGYHRNMALM-LURJTMIESA-N 0 0 231.049 0.929 10 0 BCAERN C=CCCC[C@]12O[C@H]1C(=O)C=C(CO)C2=O ZINC000039098512 350331248 /nfs/dbraw/zinc/33/12/48/350331248.db2.gz GHRIYGWPEXOWNP-NWDGAFQWSA-N 0 0 222.240 0.551 10 0 BCAERN Cc1nn(-c2ccccc2)c(N)c1C(N)=O ZINC000034750687 180330161 /nfs/dbraw/zinc/33/01/61/180330161.db2.gz MUCXQQXKBTVCRB-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN CS[C@@H]1CCC[C@H]1N1C(=O)CNC1=O ZINC000226053532 350397759 /nfs/dbraw/zinc/39/77/59/350397759.db2.gz OLGPKDSDZPQRIR-RNFRBKRXSA-N 0 0 214.290 0.822 10 0 BCAERN CS[C@H]1CCC[C@H]1N1C(=O)CNC1=O ZINC000226053540 350398305 /nfs/dbraw/zinc/39/83/05/350398305.db2.gz OLGPKDSDZPQRIR-RQJHMYQMSA-N 0 0 214.290 0.822 10 0 BCAERN Cc1nn(C)c(C)c1NCc1cn(C)nn1 ZINC000054858874 180343396 /nfs/dbraw/zinc/34/33/96/180343396.db2.gz PAAHJQREBVDJDH-UHFFFAOYSA-N 0 0 220.280 0.778 10 0 BCAERN Cc1nn(C)c(C)c1[C@@H](C(=O)[O-])[NH+](C)C ZINC000021948901 180347647 /nfs/dbraw/zinc/34/76/47/180347647.db2.gz RJKBXGWYYBOZES-VIFPVBQESA-N 0 0 211.265 0.724 10 0 BCAERN Cc1nn(C)c(C)c1[C@H](NC1CC1)C(N)=O ZINC000037946670 180349660 /nfs/dbraw/zinc/34/96/60/180349660.db2.gz SDKDPTQQWSOVRR-JTQLQIEISA-N 0 0 222.292 0.315 10 0 BCAERN Cc1nn(C)c(N2CCC(C(N)=O)CC2)c1N ZINC000036748943 180355376 /nfs/dbraw/zinc/35/53/76/180355376.db2.gz VHRHWDBZPPNUHO-UHFFFAOYSA-N 0 0 237.307 0.012 10 0 BCAERN Cc1nn(C)c(NC[C@H](C)[NH+](C)C)c1C(=O)[O-] ZINC000104313688 180358487 /nfs/dbraw/zinc/35/84/87/180358487.db2.gz LJJOJUUHMJXOET-ZETCQYMHSA-N 0 0 240.307 0.789 10 0 BCAERN Cc1nn(C)c(OC[C@@H]2CCCO2)c1N ZINC000036749520 180359786 /nfs/dbraw/zinc/35/97/86/180359786.db2.gz SSKJNSNLIBPTLT-QMMMGPOBSA-N 0 0 211.265 0.869 10 0 BCAERN Cc1nn(C)cc1C(=O)N1CCCC[C@@H]1CO ZINC000228840641 180367766 /nfs/dbraw/zinc/36/77/66/180367766.db2.gz JKAUIZXIZRLCHW-SNVBAGLBSA-N 0 0 237.303 0.716 10 0 BCAERN Cc1nn(C)cc1NC(=O)c1nn(C)cc1N ZINC000002537286 180378028 /nfs/dbraw/zinc/37/80/28/180378028.db2.gz GFWFXRLHNWPGIA-UHFFFAOYSA-N 0 0 234.263 0.297 10 0 BCAERN Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(N)c1C ZINC000045628373 180393514 /nfs/dbraw/zinc/39/35/14/180393514.db2.gz DTXINSGIYVBDDE-SNVBAGLBSA-N 0 0 243.332 0.616 10 0 BCAERN Cc1nn(CC(=O)OC(F)F)c(C)c1N ZINC000041047840 180386190 /nfs/dbraw/zinc/38/61/90/180386190.db2.gz FBLQJGRNFDTCKS-UHFFFAOYSA-N 0 0 219.191 0.848 10 0 BCAERN CCOC(=O)c1nnc2ccccn2c1=O ZINC000060156998 350497153 /nfs/dbraw/zinc/49/71/53/350497153.db2.gz URYAHPGCPCENIT-UHFFFAOYSA-N 0 0 219.200 0.266 10 0 BCAERN Cc1nn(CC[C@@H]([NH3+])C(=O)[O-])c(C)c1Cl ZINC000062538080 180389336 /nfs/dbraw/zinc/38/93/36/180389336.db2.gz GFWBMTWSTASZJY-SSDOTTSWSA-N 0 0 231.683 0.955 10 0 BCAERN Cc1nn(CCS(C)(=O)=O)c(C)c1N ZINC000037743907 180389391 /nfs/dbraw/zinc/38/93/91/180389391.db2.gz DWWOKACIFXASMU-UHFFFAOYSA-N 0 0 217.294 0.127 10 0 BCAERN Cc1nn(C[C@@H]([NH3+])C(=O)[O-])c(C)c1Cl ZINC000050588326 180390338 /nfs/dbraw/zinc/39/03/38/180390338.db2.gz HACHDMGJKQSVRH-ZCFIWIBFSA-N 0 0 217.656 0.565 10 0 BCAERN COC[C@@H]([NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000725266253 538094913 /nfs/dbraw/zinc/09/49/13/538094913.db2.gz BNFCSDYKXOJLRW-ZCFIWIBFSA-N 0 0 242.279 0.406 10 0 BCAERN Cc1c(C2N=NC(=S)N2C)cnn1C ZINC000228195317 350532945 /nfs/dbraw/zinc/53/29/45/350532945.db2.gz XJXVBFDEFGJNPK-UHFFFAOYSA-N 0 0 209.278 0.813 10 0 BCAERN C[C@@H](NC(=O)N[C@@H](C)C1CC1)c1nncn1C ZINC000043841477 323378237 /nfs/dbraw/zinc/37/82/37/323378237.db2.gz KBTFGVGLGCPXHA-JGVFFNPUSA-N 0 0 237.307 0.974 10 0 BCAERN CN(CC(N)=O)c1nc(Cl)ccc1N ZINC000228440417 350542511 /nfs/dbraw/zinc/54/25/11/350542511.db2.gz LINYGMAADNLIPQ-UHFFFAOYSA-N 0 0 214.656 0.239 10 0 BCAERN CN[C@H](C(=O)OC)[C@H](C)n1cc(Cl)cn1 ZINC000710776753 538095493 /nfs/dbraw/zinc/09/54/93/538095493.db2.gz YLFSVKXOHGHEDI-XPUUQOCRSA-N 0 0 231.683 0.859 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)N(C)CCO)CC2 ZINC000220572381 490616850 /nfs/dbraw/zinc/61/68/50/490616850.db2.gz WWCOSEDTEXADCI-SECBINFHSA-N 0 0 237.303 0.274 10 0 BCAERN C[C@@H](CNc1ncccc1N)[S@@](C)=O ZINC000229713394 350585007 /nfs/dbraw/zinc/58/50/07/350585007.db2.gz LUADMQMVDFQBHD-JKYUHCHBSA-N 0 0 213.306 0.843 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cccnc2)C1 ZINC000616594805 350596768 /nfs/dbraw/zinc/59/67/68/350596768.db2.gz QFNYJUBBPBBDNQ-JTQLQIEISA-N 0 0 221.260 0.576 10 0 BCAERN OCCN1CCO[C@@H](c2ccno2)CC1 ZINC000616594951 350597190 /nfs/dbraw/zinc/59/71/90/350597190.db2.gz IZDPQNTZLNTWGW-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN CS(=O)(=O)N1c2ccccc2CC[C@@H]1CO ZINC000616595028 350598549 /nfs/dbraw/zinc/59/85/49/350598549.db2.gz PZNUSWJBQDJXSD-SNVBAGLBSA-N 0 0 241.312 0.760 10 0 BCAERN CC[C@@H]1CO[C@H](C)CN1[C@H](C)C(N)=O ZINC000251864773 362972039 /nfs/dbraw/zinc/97/20/39/362972039.db2.gz TXXDCRXXTOEHNA-IWSPIJDZSA-N 0 0 200.282 0.360 10 0 BCAERN Cn1ccnc(N[C@H]2CCC[C@@H](O)C2)c1=O ZINC000309502083 350615634 /nfs/dbraw/zinc/61/56/34/350615634.db2.gz LXZPISSIDJEDCD-DTWKUNHWSA-N 0 0 223.276 0.496 10 0 BCAERN C[C@H]1C[C@@H](n2c(=O)[nH][nH]c2=S)CO1 ZINC000401343644 350648904 /nfs/dbraw/zinc/64/89/04/350648904.db2.gz BYZRARNBZMZUBK-CRCLSJGQSA-N 0 0 201.251 0.622 10 0 BCAERN C[C@@H]1C[C@@H](n2c(=O)[nH][nH]c2=S)CO1 ZINC000401343647 350649554 /nfs/dbraw/zinc/64/95/54/350649554.db2.gz BYZRARNBZMZUBK-RFZPGFLSSA-N 0 0 201.251 0.622 10 0 BCAERN CC[C@H]1C[C@@H]1Nc1ncccc1S(N)(=O)=O ZINC000301306219 490675884 /nfs/dbraw/zinc/67/58/84/490675884.db2.gz UTSYOIBXMTVVOJ-YUMQZZPRSA-N 0 0 241.316 0.939 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@H]2CNC(=O)C2)O1 ZINC000618577298 350659061 /nfs/dbraw/zinc/65/90/61/350659061.db2.gz SKDALDCKDDPTQH-OPRDCNLKSA-N 0 0 240.303 0.196 10 0 BCAERN Cc1noc(CCC(=O)N2CCC[C@H](O)C2)n1 ZINC000035233670 180480134 /nfs/dbraw/zinc/48/01/34/180480134.db2.gz OGGJPGLZUVLQGE-VIFPVBQESA-N 0 0 239.275 0.294 10 0 BCAERN CCC(C)(C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000096731211 350683744 /nfs/dbraw/zinc/68/37/44/350683744.db2.gz BYPPHNXFZPRRIV-MRVPVSSYSA-N 0 0 212.293 0.770 10 0 BCAERN CC(C)N1CCCCC[C@@H]1S(N)(=O)=O ZINC000616605218 350794315 /nfs/dbraw/zinc/79/43/15/350794315.db2.gz ILXNGCYAGCPYMI-VIFPVBQESA-N 0 0 220.338 0.885 10 0 BCAERN NS(=O)(=O)N1CCC[C@H]1c1ncco1 ZINC000616610124 350807574 /nfs/dbraw/zinc/80/75/74/350807574.db2.gz RLIBPKCBBPPQRB-LURJTMIESA-N 0 0 217.250 0.015 10 0 BCAERN Cc1cnc(=O)n(C[C@H](C)C(N)=S)c1 ZINC000063049991 350813739 /nfs/dbraw/zinc/81/37/39/350813739.db2.gz DVKPXJGMKHRDRX-ZETCQYMHSA-N 0 0 211.290 0.474 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@H](F)[C@H]2C1 ZINC000306677461 350831265 /nfs/dbraw/zinc/83/12/65/350831265.db2.gz YXXCBJUBKHDVQH-FXQIFTODSA-N 0 0 207.270 0.626 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@@H](F)[C@@H]2C1 ZINC000306677463 350831295 /nfs/dbraw/zinc/83/12/95/350831295.db2.gz YXXCBJUBKHDVQH-XLPZGREQSA-N 0 0 207.270 0.626 10 0 BCAERN Cn1ccc(C(=O)NC[C@@H]2CCC[C@H]2O)n1 ZINC000231564131 350836134 /nfs/dbraw/zinc/83/61/34/350836134.db2.gz KVLXMLSPBQIIAL-WCBMZHEXSA-N 0 0 223.276 0.311 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cnno2)C1 ZINC000616617409 350867957 /nfs/dbraw/zinc/86/79/57/350867957.db2.gz CIXFUBXXIZTGKW-ZETCQYMHSA-N 0 0 231.277 0.209 10 0 BCAERN CC(C)N1C(=O)CN[C@]12CCSC2 ZINC000306691318 350844587 /nfs/dbraw/zinc/84/45/87/350844587.db2.gz NOZYIOUOHCCWRU-SECBINFHSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCO[C@H](C(=O)[O-])C2)[C@H]1C ZINC000306694613 350846918 /nfs/dbraw/zinc/84/69/18/350846918.db2.gz UWSDSPSSAQKQIR-KATARQTJSA-N 0 0 213.277 0.816 10 0 BCAERN O=C1CC[C@H](Cn2cc(Br)cn2)N1 ZINC000306696525 350848194 /nfs/dbraw/zinc/84/81/94/350848194.db2.gz WQSYDKXWFDWONM-SSDOTTSWSA-N 0 0 244.092 0.924 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cncnc1 ZINC000616615998 350852160 /nfs/dbraw/zinc/85/21/60/350852160.db2.gz JWEVBQZKRSGPFS-JTQLQIEISA-N 0 0 241.316 0.963 10 0 BCAERN Cc1nonc1NC(=O)N1CCOCC1 ZINC000000257925 180514905 /nfs/dbraw/zinc/51/49/05/180514905.db2.gz OUZBSBHEVGKQHV-UHFFFAOYSA-N 0 0 212.209 0.242 10 0 BCAERN COc1cnn(Cc2nnsc2N)c1 ZINC000306675170 350826133 /nfs/dbraw/zinc/82/61/33/350826133.db2.gz RZOQLMRQTZDXPH-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN OCc1nnc(N[C@@H]2CCOC2)s1 ZINC000306730706 350899981 /nfs/dbraw/zinc/89/99/81/350899981.db2.gz PRMLYWMMVMISFD-RXMQYKEDSA-N 0 0 201.251 0.231 10 0 BCAERN CC[C@H]1CC[C@H](C)N(S(N)(=O)=O)C1 ZINC000306732976 350903369 /nfs/dbraw/zinc/90/33/69/350903369.db2.gz SOBGCEVBPQHCSD-YUMQZZPRSA-N 0 0 206.311 0.700 10 0 BCAERN CC[C@@H]1CC[C@@H](C)N(S(N)(=O)=O)C1 ZINC000306732975 350903470 /nfs/dbraw/zinc/90/34/70/350903470.db2.gz SOBGCEVBPQHCSD-HTQZYQBOSA-N 0 0 206.311 0.700 10 0 BCAERN CN[C@]1(C(=O)OC)C[C@@H](C)O[C@@H](C)C1 ZINC000252095513 350908768 /nfs/dbraw/zinc/90/87/68/350908768.db2.gz HSKOCIMELYTQMT-DIYOJNKTSA-N 0 0 201.266 0.705 10 0 BCAERN COc1cc(Cl)nc(N[S@](C)=O)n1 ZINC000306739899 350911794 /nfs/dbraw/zinc/91/17/94/350911794.db2.gz BHDZCIRQPHFUGD-ZDUSSCGKSA-N 0 0 221.669 0.844 10 0 BCAERN C[C@@H]1CC[C@H]1[N@H+](C)[C@@]1(C(=O)[O-])CCOC1 ZINC000306720628 350879405 /nfs/dbraw/zinc/87/94/05/350879405.db2.gz CXLZVVRZOGDHDC-KKZNHRDASA-N 0 0 213.277 0.960 10 0 BCAERN CCCNC(=O)N[C@@H]1CCCC[C@H]1O ZINC000052003028 350879632 /nfs/dbraw/zinc/87/96/32/350879632.db2.gz HAUZXDNUGHGCHP-RKDXNWHRSA-N 0 0 200.282 0.999 10 0 BCAERN C[C@@H]1CC[C@@H]1[N@H+](C)[C@@]1(C(=O)[O-])CCOC1 ZINC000306720632 350879668 /nfs/dbraw/zinc/87/96/68/350879668.db2.gz CXLZVVRZOGDHDC-YWVKMMECSA-N 0 0 213.277 0.960 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ccno2)C1 ZINC000616618024 350882003 /nfs/dbraw/zinc/88/20/03/350882003.db2.gz PJDBTGICLUUFFS-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN NC(=O)CNc1cc(F)c(F)cc1N ZINC000306723377 350892221 /nfs/dbraw/zinc/89/22/21/350892221.db2.gz GYENCWOYUSNNKG-UHFFFAOYSA-N 0 0 201.176 0.444 10 0 BCAERN CC(C)CNc1nc(N)c(C(N)=O)s1 ZINC000128921040 350894194 /nfs/dbraw/zinc/89/41/94/350894194.db2.gz LWDYPLWHFJGZBQ-UHFFFAOYSA-N 0 0 214.294 0.892 10 0 BCAERN [NH3+][C@H]1[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2OCCC[C@@H]12 ZINC000251420848 350896261 /nfs/dbraw/zinc/89/62/61/350896261.db2.gz SEYZQLMQKUTDBX-BDVNFPICSA-N 0 0 238.209 0.170 10 0 BCAERN NNc1cc(C(=O)[O-])c(Br)cn1 ZINC000222471315 350969950 /nfs/dbraw/zinc/96/99/50/350969950.db2.gz DYVHYFDMXMJMHL-UHFFFAOYSA-N 0 0 232.037 0.828 10 0 BCAERN CCOC(=O)C[C@H](O)C1CCOCC1 ZINC000052248794 350972509 /nfs/dbraw/zinc/97/25/09/350972509.db2.gz ZOXRWJZAGQBVLE-VIFPVBQESA-N 0 0 202.250 0.727 10 0 BCAERN Nc1n[nH]cc1[C@@H](O)Cc1cncs1 ZINC000159702050 350977090 /nfs/dbraw/zinc/97/70/90/350977090.db2.gz FIPNJPXNEDPJGI-ZETCQYMHSA-N 0 0 210.262 0.725 10 0 BCAERN COC(=O)[C@H](C)n1ccc(=O)[nH]c1=S ZINC000052313203 350979999 /nfs/dbraw/zinc/97/99/99/350979999.db2.gz UTDFEMPMUJWDBB-YFKPBYRVSA-N 0 0 214.246 0.640 10 0 BCAERN C[C@H](NC1=N[C@H](C)CCS1)C(N)=O ZINC000133503350 350988272 /nfs/dbraw/zinc/98/82/72/350988272.db2.gz JEMLKKKXBDKCOP-RITPCOANSA-N 0 0 201.295 0.331 10 0 BCAERN Cc1ccnc(N)c1C(=O)c1cn[nH]c1 ZINC000306763670 350993894 /nfs/dbraw/zinc/99/38/94/350993894.db2.gz YOSMRLKBXKBYCD-UHFFFAOYSA-N 0 0 202.217 0.926 10 0 BCAERN NC(=S)c1ccccc1N1CC(O)C1 ZINC000306763887 350994665 /nfs/dbraw/zinc/99/46/65/350994665.db2.gz JOMJHKWDYSMDLE-UHFFFAOYSA-N 0 0 208.286 0.502 10 0 BCAERN CC(=O)[C@@H]1CCCCN1[C@H]1COC[C@H]1O ZINC000306772053 351009581 /nfs/dbraw/zinc/00/95/81/351009581.db2.gz DAHAJBSAUXENKL-GARJFASQSA-N 0 0 213.277 0.190 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCCCC[C@@H]1O ZINC000159802899 351003484 /nfs/dbraw/zinc/00/34/84/351003484.db2.gz DVTHXFYITMPIRT-BDAKNGLRSA-N 0 0 221.322 0.619 10 0 BCAERN Cc1sc(C(=O)N2CC[C@H](O)C2)cc1N ZINC000061707276 180557621 /nfs/dbraw/zinc/55/76/21/180557621.db2.gz QWAQLTXKZBBVRP-ZETCQYMHSA-N 0 0 226.301 0.846 10 0 BCAERN CCc1nnc(CN(CCCO)C2CC2)n1C ZINC000607153030 351030412 /nfs/dbraw/zinc/03/04/12/351030412.db2.gz NBWIHFPNAMQRNW-UHFFFAOYSA-N 0 0 238.335 0.724 10 0 BCAERN O=C1SCC[C@H]1NC[C@H]1CCCO1 ZINC000306782477 351030696 /nfs/dbraw/zinc/03/06/96/351030696.db2.gz KEJKYRPPMLBZKJ-HTQZYQBOSA-N 0 0 201.291 0.787 10 0 BCAERN C[C@@H]1CSC[C@@H]1N1CC(=O)NC1=O ZINC000306795322 351042958 /nfs/dbraw/zinc/04/29/58/351042958.db2.gz INWFPOCDJJFQMD-RITPCOANSA-N 0 0 200.263 0.290 10 0 BCAERN C[C@@H](CN1CCCNC1=O)[S@](C)=O ZINC000228687045 351044403 /nfs/dbraw/zinc/04/44/03/351044403.db2.gz MDEPBIPLMWKNQM-CPFSXVBKSA-N 0 0 204.295 0.169 10 0 BCAERN NC1N=NC(=S)N1Cc1cnns1 ZINC000306799656 351054454 /nfs/dbraw/zinc/05/44/54/351054454.db2.gz NERNZCOGBZYIMR-UHFFFAOYSA-N 0 0 214.279 0.049 10 0 BCAERN COc1cc([C@H]2COC(=O)N2)sn1 ZINC000306803801 351058655 /nfs/dbraw/zinc/05/86/55/351058655.db2.gz WJOVBOYFTRTNLQ-SCSAIBSYSA-N 0 0 200.219 0.933 10 0 BCAERN C[C@H](O)C[C@H]1CCCCN1[S@](C)=O ZINC000306810321 351063833 /nfs/dbraw/zinc/06/38/33/351063833.db2.gz UHPQLOVUTDQPFO-RWEMILLDSA-N 0 0 205.323 0.905 10 0 BCAERN CCOC(=O)c1cc(=O)c(C(=O)OCC)co1 ZINC000211198914 351063841 /nfs/dbraw/zinc/06/38/41/351063841.db2.gz RNIVGJYWHHSMKA-UHFFFAOYSA-N 0 0 240.211 0.993 10 0 BCAERN Cc1sc(C(=O)N(C)CCO)cc1N ZINC000040302505 180556561 /nfs/dbraw/zinc/55/65/61/180556561.db2.gz MTRGCWADAKOIJX-UHFFFAOYSA-N 0 0 214.290 0.703 10 0 BCAERN COC(=O)N1CCC[C@H](NC(C)=O)CC1 ZINC000616630049 351101895 /nfs/dbraw/zinc/10/18/95/351101895.db2.gz OKKYZUIYZPOKTD-VIFPVBQESA-N 0 0 214.265 0.743 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](n2cccn2)C1 ZINC000616630807 351103960 /nfs/dbraw/zinc/10/39/60/351103960.db2.gz RJJQQEYDTLZBSC-SECBINFHSA-N 0 0 244.320 0.114 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cn[nH]c2)CC1 ZINC000616631385 351105168 /nfs/dbraw/zinc/10/51/68/351105168.db2.gz ZUZBXWDTLABKTF-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](n2ccnc2)C1 ZINC000616631454 351105328 /nfs/dbraw/zinc/10/53/28/351105328.db2.gz ZHTVODVAZBEXBS-SECBINFHSA-N 0 0 244.320 0.114 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cnco2)CC1 ZINC000616626890 351107070 /nfs/dbraw/zinc/10/70/70/351107070.db2.gz AMHQKVVYIHNGMH-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cccnn2)C1 ZINC000616631983 351109779 /nfs/dbraw/zinc/10/97/79/351109779.db2.gz CQZDIIQIXCOOAW-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCN[C@H](C(F)F)C1 ZINC000616632921 351113874 /nfs/dbraw/zinc/11/38/74/351113874.db2.gz SJBDDGJKRWDYQQ-LURJTMIESA-N 0 0 208.208 0.682 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ccno2)C1 ZINC000616633323 351115216 /nfs/dbraw/zinc/11/52/16/351115216.db2.gz PWOXWDQJACVJKS-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cnco1 ZINC000616634086 351115892 /nfs/dbraw/zinc/11/58/92/351115892.db2.gz QHRPAVPCWUQURH-SSDOTTSWSA-N 0 0 216.262 0.771 10 0 BCAERN COC(=O)N1CCNC[C@H]1C(F)(F)F ZINC000616635116 351118760 /nfs/dbraw/zinc/11/87/60/351118760.db2.gz AYDYSBYQBFIJCW-YFKPBYRVSA-N 0 0 212.171 0.589 10 0 BCAERN COC(=O)N1CCNC[C@H]1OC(F)(F)F ZINC000616636220 351124094 /nfs/dbraw/zinc/12/40/94/351124094.db2.gz RZBZSUBQYLVRDR-RXMQYKEDSA-N 0 0 228.170 0.521 10 0 BCAERN CC[C@@H](C)[C@@H](O)C(=O)NCCSC ZINC000388801020 363010404 /nfs/dbraw/zinc/01/04/04/363010404.db2.gz OOXDBLZGHXJXQC-HTQZYQBOSA-N 0 0 205.323 0.873 10 0 BCAERN COc1ccc(N)cc1N[S@@](C)=O ZINC000306815322 351082969 /nfs/dbraw/zinc/08/29/69/351082969.db2.gz DGJINAARUACMLK-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN C[C@@H]1[C@H](C(=O)[O-])CC[N@@H+]1C1CSC1 ZINC000306819861 351088613 /nfs/dbraw/zinc/08/86/13/351088613.db2.gz LUHNBZKSMSTXET-HTRCEHHLSA-N 0 0 201.291 0.897 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1c[nH]cn1 ZINC000616623963 351090865 /nfs/dbraw/zinc/09/08/65/351090865.db2.gz QGODXNBBWGLFMR-VIFPVBQESA-N 0 0 244.320 0.530 10 0 BCAERN CCN1CC[NH2+]C[C@@H]1c1cccc(N)n1 ZINC000616636685 351127055 /nfs/dbraw/zinc/12/70/55/351127055.db2.gz AOGDOZITPSBNNJ-SNVBAGLBSA-N 0 0 206.293 0.630 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2cn[nH]c2)C1 ZINC000616627527 351095604 /nfs/dbraw/zinc/09/56/04/351095604.db2.gz JZZXITMAGGCMNM-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cnno2)CC1 ZINC000616628672 351098427 /nfs/dbraw/zinc/09/84/27/351098427.db2.gz BYUOGAREEXGXDA-QMMMGPOBSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cn[nH]n2)CC1 ZINC000616628922 351099299 /nfs/dbraw/zinc/09/92/99/351099299.db2.gz GJUKGERADVYPJB-QMMMGPOBSA-N 0 0 244.320 0.334 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](C(F)(F)F)CC1 ZINC000616628963 351099330 /nfs/dbraw/zinc/09/93/30/351099330.db2.gz OSDWNJPNWWCERK-ZCFIWIBFSA-N 0 0 246.254 0.854 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2c[nH]cn2)CC1 ZINC000616628848 351099571 /nfs/dbraw/zinc/09/95/71/351099571.db2.gz FDWKBQBIZBVKSH-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1C(C)=O ZINC000616639854 351146102 /nfs/dbraw/zinc/14/61/02/351146102.db2.gz QEHYKNQJONEPOD-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN Nc1ccccc1[C@@H]1COCCN1CCO ZINC000616640822 351147209 /nfs/dbraw/zinc/14/72/09/351147209.db2.gz PAPGXGWGHKCOAR-LBPRGKRZSA-N 0 0 222.288 0.634 10 0 BCAERN OCCN1CCOC[C@H]1c1ccc(CO)cc1 ZINC000616641334 351148015 /nfs/dbraw/zinc/14/80/15/351148015.db2.gz ZOZYZAOKURVRKF-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1cccnc1N ZINC000616642528 351152977 /nfs/dbraw/zinc/15/29/77/351152977.db2.gz OKOQOGSIPNVOEM-QMMMGPOBSA-N 0 0 222.248 0.116 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1ncco1 ZINC000616642742 351154328 /nfs/dbraw/zinc/15/43/28/351154328.db2.gz TZXVVSKJTHRRKW-ZETCQYMHSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1cccc(N)n1 ZINC000616642969 351154393 /nfs/dbraw/zinc/15/43/93/351154393.db2.gz ZFJSGTSGXKGEFF-QMMMGPOBSA-N 0 0 222.248 0.116 10 0 BCAERN CNC(=S)NCc1csc(=O)[nH]1 ZINC000231701259 351155534 /nfs/dbraw/zinc/15/55/34/351155534.db2.gz WOJCLADZGMQHHJ-UHFFFAOYSA-N 0 0 203.292 0.030 10 0 BCAERN Cn1cnnc1S[C@@H]1COC(=O)O1 ZINC000306842288 351155866 /nfs/dbraw/zinc/15/58/66/351155866.db2.gz BSZLTIXVDAVAOV-SCSAIBSYSA-N 0 0 201.207 0.400 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cncnc2)C1 ZINC000616655125 351192704 /nfs/dbraw/zinc/19/27/04/351192704.db2.gz TVABGQFRDFECLN-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN COC(=O)N1CCO[C@H](c2cnno2)C1 ZINC000616643240 351156801 /nfs/dbraw/zinc/15/68/01/351156801.db2.gz HEYHKDZKUFMGFP-ZETCQYMHSA-N 0 0 213.193 0.209 10 0 BCAERN COC(=O)N1CCO[C@H](c2cnco2)C1 ZINC000616643697 351158037 /nfs/dbraw/zinc/15/80/37/351158037.db2.gz WUIVJVZDKZCOKY-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCO[C@H](c2cn[nH]c2)C1 ZINC000616643687 351158148 /nfs/dbraw/zinc/15/81/48/351158148.db2.gz WONNQWOVPGGDKM-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN NC(=O)c1ccc([C@@H]2CN(C(N)=O)CCO2)cc1 ZINC000616643855 351158758 /nfs/dbraw/zinc/15/87/58/351158758.db2.gz DCVQTCQCKNDMEY-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN OCCN1CCCOC[C@H]1c1ccnnc1 ZINC000616644590 351161510 /nfs/dbraw/zinc/16/15/10/351161510.db2.gz GAJQJLWHSUUGLQ-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN Nc1nsc(NCc2csc(=O)[nH]2)n1 ZINC000231719053 351161523 /nfs/dbraw/zinc/16/15/23/351161523.db2.gz YABMKVCSBUEMGH-UHFFFAOYSA-N 0 0 229.290 0.482 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ncco1 ZINC000616647329 351164854 /nfs/dbraw/zinc/16/48/54/351164854.db2.gz YKEMJZMTYBNJGA-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccc(N)n2)C1 ZINC000616647132 351165062 /nfs/dbraw/zinc/16/50/62/351165062.db2.gz BTFFTYOABNGWFG-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN OCCN1CCO[C@@H](c2cccc(CO)c2)C1 ZINC000616644847 351165510 /nfs/dbraw/zinc/16/55/10/351165510.db2.gz KEBCXJYLTKNKBT-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN OCCN1CCCOC[C@H]1c1cn[nH]c1 ZINC000616644907 351165881 /nfs/dbraw/zinc/16/58/81/351165881.db2.gz JJDKVKQOQXZRSC-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ncccn1 ZINC000616645157 351166441 /nfs/dbraw/zinc/16/64/41/351166441.db2.gz GXLSSANGCZNKPO-SNVBAGLBSA-N 0 0 223.276 0.232 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cn[nH]c1 ZINC000616645297 351167457 /nfs/dbraw/zinc/16/74/57/351167457.db2.gz JJDKVKQOQXZRSC-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN OCCN1CCO[C@H](c2cccc(CO)c2)C1 ZINC000616646617 351171092 /nfs/dbraw/zinc/17/10/92/351171092.db2.gz KEBCXJYLTKNKBT-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cccnc2)C1 ZINC000616646426 351171278 /nfs/dbraw/zinc/17/12/78/351171278.db2.gz UNOFGRPNVFGYBM-SNVBAGLBSA-N 0 0 242.300 0.415 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ncc[nH]1 ZINC000616646594 351171283 /nfs/dbraw/zinc/17/12/83/351171283.db2.gz REFZJOKHALNBRZ-SECBINFHSA-N 0 0 211.265 0.165 10 0 BCAERN OCCN1CCO[C@H](c2ccccc2CO)C1 ZINC000616646591 351171433 /nfs/dbraw/zinc/17/14/33/351171433.db2.gz JTHQDWNFRKZALK-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1ncc[nH]1 ZINC000616646848 351172439 /nfs/dbraw/zinc/17/24/39/351172439.db2.gz KCSQBQZOKMZPSB-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCCO[C@H](OC(F)(F)F)C1 ZINC000616650230 351173711 /nfs/dbraw/zinc/17/37/11/351173711.db2.gz AZYDJHVGUQCRSX-RXMQYKEDSA-N 0 0 228.170 0.650 10 0 BCAERN CC[C@@H]1COCCCN1S(C)(=O)=O ZINC000616647933 351174852 /nfs/dbraw/zinc/17/48/52/351174852.db2.gz IGNOXAVPTSDCMW-MRVPVSSYSA-N 0 0 207.295 0.447 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cocn1 ZINC000616648557 351176785 /nfs/dbraw/zinc/17/67/85/351176785.db2.gz OOJYJSGYWMJVTF-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1ccon1 ZINC000616649099 351177853 /nfs/dbraw/zinc/17/78/53/351177853.db2.gz PWVKWWDUWBGNJK-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CCOC(=O)[C@@H]1COCCCN1CC ZINC000616649616 351178439 /nfs/dbraw/zinc/17/84/39/351178439.db2.gz NODUHCQSCVZBJU-VIFPVBQESA-N 0 0 201.266 0.660 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cc[nH]n2)C1 ZINC000616651064 351181593 /nfs/dbraw/zinc/18/15/93/351181593.db2.gz ONBWIJMQQFCXBI-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)N1CCCO[C@@H](n2cccn2)C1 ZINC000616651241 351182134 /nfs/dbraw/zinc/18/21/34/351182134.db2.gz CSSNHCIZOAFZCL-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN CCOC(=O)N1CCCO[C@H](c2cnno2)C1 ZINC000616650520 351184494 /nfs/dbraw/zinc/18/44/94/351184494.db2.gz CGEVYOZWCDUZFB-VIFPVBQESA-N 0 0 241.247 0.990 10 0 BCAERN CCOC(=O)N1CCCC[C@@H](C(N)=O)C1 ZINC000616650421 351184613 /nfs/dbraw/zinc/18/46/13/351184613.db2.gz CIOBGKQWAPVLFS-MRVPVSSYSA-N 0 0 214.265 0.730 10 0 BCAERN CNc1cccc([C@H]2CN(C(N)=O)CCN2)c1 ZINC000616650800 351185093 /nfs/dbraw/zinc/18/50/93/351185093.db2.gz ATGDEFZLBLYYKR-LLVKDONJSA-N 0 0 234.303 0.753 10 0 BCAERN COC(=O)N1CCCO[C@H](n2ccnc2)C1 ZINC000616650830 351185262 /nfs/dbraw/zinc/18/52/62/351185262.db2.gz HNCMDAMTSCQXSX-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN CC(C)(C)N1CCCO[C@@H](S(C)(=O)=O)C1 ZINC000616652791 351186362 /nfs/dbraw/zinc/18/63/62/351186362.db2.gz KMKJWBGUCQXTLW-VIFPVBQESA-N 0 0 235.349 0.878 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccc(F)cc2)C1 ZINC000616653126 351186862 /nfs/dbraw/zinc/18/68/62/351186862.db2.gz HZNRJMDMXNLMTA-SNVBAGLBSA-N 0 0 223.251 0.851 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cccnn1 ZINC000616637072 351129473 /nfs/dbraw/zinc/12/94/73/351129473.db2.gz RGPPCWANLJDSNB-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN CNc1cc(Br)nc(N)n1 ZINC000306821486 351129666 /nfs/dbraw/zinc/12/96/66/351129666.db2.gz KRKKUICIXYJBOG-UHFFFAOYSA-N 0 0 203.043 0.863 10 0 BCAERN CC(C)N1CCOC[C@@H]1S(C)(=O)=O ZINC000616636845 351130004 /nfs/dbraw/zinc/13/00/04/351130004.db2.gz GZUULIVLUQHWJQ-QMMMGPOBSA-N 0 0 207.295 0.098 10 0 BCAERN C[C@@H](O)CN(C)c1cc(=O)c(Cl)nn1C ZINC000306824472 351132378 /nfs/dbraw/zinc/13/23/78/351132378.db2.gz UIKPDRIZNYCXTQ-ZCFIWIBFSA-N 0 0 231.683 0.251 10 0 BCAERN Cn1cc([C@@H](NN)c2cccs2)nn1 ZINC000306824141 351133548 /nfs/dbraw/zinc/13/35/48/351133548.db2.gz SOHBNSWWJJOJOS-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccc(C(N)=O)cc2)C1 ZINC000616652288 351191215 /nfs/dbraw/zinc/19/12/15/351191215.db2.gz DCRMIWDVSBXTPA-GFCCVEGCSA-N 0 0 247.298 0.278 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cncnc1 ZINC000616637781 351134140 /nfs/dbraw/zinc/13/41/40/351134140.db2.gz RFGOFEJSRLNFTH-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN O=C(NC[C@H]1CNC(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398405275 351137207 /nfs/dbraw/zinc/13/72/07/351137207.db2.gz ORXNBYPKTSURIQ-DOLQZWNJSA-N 0 0 222.288 0.285 10 0 BCAERN CC(=O)N1CCN[C@@H](OC(F)(F)F)C1 ZINC000616653801 351194926 /nfs/dbraw/zinc/19/49/26/351194926.db2.gz KQQKRLIHDCBHET-LURJTMIESA-N 0 0 212.171 0.301 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@H]1c1cccc(C(=O)[O-])c1 ZINC000616638842 351142431 /nfs/dbraw/zinc/14/24/31/351142431.db2.gz MAQCBWJRTWOUMS-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cnno1 ZINC000616640287 351144886 /nfs/dbraw/zinc/14/48/86/351144886.db2.gz YAOGNUZIXDZAHM-LURJTMIESA-N 0 0 213.193 0.209 10 0 BCAERN c1ccc2c(c1)C[C@H](c1nn[nH]n1)CN2 ZINC000616671141 351231804 /nfs/dbraw/zinc/23/18/04/351231804.db2.gz YZJAQTHZNSDJNA-QMMMGPOBSA-N 0 0 201.233 0.952 10 0 BCAERN NS(=O)(=O)N1c2ccccc2CC[C@H]1CO ZINC000616670644 351233312 /nfs/dbraw/zinc/23/33/12/351233312.db2.gz YBTIZVRGXGZHHP-VIFPVBQESA-N 0 0 242.300 0.004 10 0 BCAERN NC(=O)[C@@H]1CCc2ccccc2N1CCO ZINC000616671921 351237248 /nfs/dbraw/zinc/23/72/48/351237248.db2.gz XQLQTBSILPKMRQ-NSHDSACASA-N 0 0 220.272 0.285 10 0 BCAERN CN1CC[C@H](S(N)(=O)=O)c2ccccc21 ZINC000616674385 351238658 /nfs/dbraw/zinc/23/86/58/351238658.db2.gz FJDGVCWZCWFCOB-JTQLQIEISA-N 0 0 226.301 0.856 10 0 BCAERN NC(=O)N1CC[C@@H](c2nnn[n-]2)c2ccccc21 ZINC000616676771 351241641 /nfs/dbraw/zinc/24/16/41/351241641.db2.gz PNCPQEQTMPSEKT-MRVPVSSYSA-N 0 0 244.258 0.620 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](CO)c2ccccc21 ZINC000616675343 351243058 /nfs/dbraw/zinc/24/30/58/351243058.db2.gz CFVUTWBTVVDVSC-VIFPVBQESA-N 0 0 241.312 0.932 10 0 BCAERN Cc1cc(N)nn1S(=O)(=O)C(C)C ZINC000306862393 351244606 /nfs/dbraw/zinc/24/46/06/351244606.db2.gz IJRNOEBWUDWTOQ-UHFFFAOYSA-N 0 0 203.267 0.360 10 0 BCAERN NC(=O)N1CCc2ccccc2[C@H]1c1nc[nH]n1 ZINC000616679867 351246045 /nfs/dbraw/zinc/24/60/45/351246045.db2.gz HEXYUEAQWCHSDL-JTQLQIEISA-N 0 0 243.270 0.831 10 0 BCAERN O=C1CCN(CCc2nccs2)C1=O ZINC000063134137 351246730 /nfs/dbraw/zinc/24/67/30/351246730.db2.gz CRNQLACMAAVQPB-UHFFFAOYSA-N 0 0 210.258 0.487 10 0 BCAERN CCN1C[C@@H](S(N)(=O)=O)Nc2ccccc21 ZINC000616680371 351247170 /nfs/dbraw/zinc/24/71/70/351247170.db2.gz DFKVAXBURHTANS-SNVBAGLBSA-N 0 0 241.316 0.553 10 0 BCAERN Nc1cc([C@@H]2CCCCS2(=O)=O)on1 ZINC000168003082 351250117 /nfs/dbraw/zinc/25/01/17/351250117.db2.gz UTUXFJINXQMJMC-ZETCQYMHSA-N 0 0 216.262 0.897 10 0 BCAERN CO[C@@H]1CN(CCO)c2ccccc2N1 ZINC000616681871 351252324 /nfs/dbraw/zinc/25/23/24/351252324.db2.gz YRRCRUFPGKYOJY-LLVKDONJSA-N 0 0 208.261 0.883 10 0 BCAERN COC(=O)[C@H]1CNc2ccccc2N1C(N)=O ZINC000616682689 351253460 /nfs/dbraw/zinc/25/34/60/351253460.db2.gz AXFHXMLWMMKFCO-SECBINFHSA-N 0 0 235.243 0.539 10 0 BCAERN OCCN1C[C@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616683447 351254010 /nfs/dbraw/zinc/25/40/10/351254010.db2.gz GXHXIBVUXIXZSN-SNVBAGLBSA-N 0 0 245.286 0.770 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2conn2)CC1 ZINC000616686994 351257835 /nfs/dbraw/zinc/25/78/35/351257835.db2.gz OVEMNQRGNGKSFT-VIFPVBQESA-N 0 0 241.247 0.990 10 0 BCAERN COC(=O)N1c2ccccc2NC[C@H]1C(N)=O ZINC000616685910 351258188 /nfs/dbraw/zinc/25/81/88/351258188.db2.gz ZIAHELMJDAJZRR-VIFPVBQESA-N 0 0 235.243 0.539 10 0 BCAERN C[C@@H](c1ocnc1CN)S(C)(=O)=O ZINC000168014868 351260556 /nfs/dbraw/zinc/26/05/56/351260556.db2.gz RSNSNJQYZPVSBX-YFKPBYRVSA-N 0 0 204.251 0.239 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2cnoc2)C1 ZINC000616654591 351196669 /nfs/dbraw/zinc/19/66/69/351196669.db2.gz IZFFUWVWYHWYQK-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCOC[C@H](C(C)=O)C1 ZINC000616658204 351196785 /nfs/dbraw/zinc/19/67/85/351196785.db2.gz KGKFNYBAHRJAEC-MRVPVSSYSA-N 0 0 201.222 0.290 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ncco1 ZINC000616656820 351197446 /nfs/dbraw/zinc/19/74/46/351197446.db2.gz OGTVKHVRCKYEMB-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN C[N@@H+]1CCOC[C@H](c2ccccc2C(N)=O)C1 ZINC000616657153 351198194 /nfs/dbraw/zinc/19/81/94/351198194.db2.gz ACKNZHJOSGXUFN-SNVBAGLBSA-N 0 0 234.299 0.831 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616657539 351198949 /nfs/dbraw/zinc/19/89/49/351198949.db2.gz BTFSRTKJJQZOIL-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cnno1 ZINC000616657780 351199645 /nfs/dbraw/zinc/19/96/45/351199645.db2.gz OMMIZNBAUACVQE-MRVPVSSYSA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cccnc1N ZINC000616657825 351199881 /nfs/dbraw/zinc/19/98/81/351199881.db2.gz QEQIFVMGLKCTAS-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN COc1cccc([C@H]2CN(C(N)=O)CCN2)c1 ZINC000616655694 351200590 /nfs/dbraw/zinc/20/05/90/351200590.db2.gz XRLXZYCZTOEJIP-LLVKDONJSA-N 0 0 235.287 0.720 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1cn[nH]c1 ZINC000616656155 351202227 /nfs/dbraw/zinc/20/22/27/351202227.db2.gz BVSCTOMJHAFXBH-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616656399 351202742 /nfs/dbraw/zinc/20/27/42/351202742.db2.gz ACBWSNQEZQHUIN-SSDOTTSWSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cocn1 ZINC000616656476 351203380 /nfs/dbraw/zinc/20/33/80/351203380.db2.gz VVEJVUZPUPPPNJ-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN CC(C)[C@@H]1CCOCCN1S(C)(=O)=O ZINC000616658345 351203676 /nfs/dbraw/zinc/20/36/76/351203676.db2.gz HJBSODHELQWQDG-VIFPVBQESA-N 0 0 221.322 0.693 10 0 BCAERN CC(C)(C)OC(=O)N1CCOC[C@@H](C(N)=O)C1 ZINC000616658568 351204557 /nfs/dbraw/zinc/20/45/57/351204557.db2.gz AVDZCFAJSAQYLV-QMMMGPOBSA-N 0 0 244.291 0.355 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1CCO ZINC000616659236 351206068 /nfs/dbraw/zinc/20/60/68/351206068.db2.gz OMQRZRUIWHWPJO-VIFPVBQESA-N 0 0 217.265 0.616 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1ccno1 ZINC000616659742 351207955 /nfs/dbraw/zinc/20/79/55/351207955.db2.gz OSSKUTPTBJACJU-QMMMGPOBSA-N 0 0 246.288 0.398 10 0 BCAERN CC(C)(C)[C@H]1CCOCCN1S(N)(=O)=O ZINC000616661520 351209540 /nfs/dbraw/zinc/20/95/40/351209540.db2.gz UCAZIGNRPKWTNH-MRVPVSSYSA-N 0 0 236.337 0.327 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1CO ZINC000616660211 351209665 /nfs/dbraw/zinc/20/96/65/351209665.db2.gz UDNPMAQVHWBOBL-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN COC(=O)N1CCOC[C@H](n2cccn2)C1 ZINC000616660229 351209727 /nfs/dbraw/zinc/20/97/27/351209727.db2.gz UJBSEWIKGRBILJ-SECBINFHSA-N 0 0 225.248 0.523 10 0 BCAERN CC(C)(C)[N@@H+]1CCOC[C@H](c2nnn[n-]2)C1 ZINC000616661957 351210986 /nfs/dbraw/zinc/21/09/86/351210986.db2.gz WUAGHPBRFQPQKQ-MRVPVSSYSA-N 0 0 225.296 0.414 10 0 BCAERN CC(C)(C)OC(=O)N1CCOC[C@H](C(N)=O)C1 ZINC000616661873 351211531 /nfs/dbraw/zinc/21/15/31/351211531.db2.gz AVDZCFAJSAQYLV-MRVPVSSYSA-N 0 0 244.291 0.355 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cnno2)C1 ZINC000616661753 351212601 /nfs/dbraw/zinc/21/26/01/351212601.db2.gz RLYSXOWYEGNBRH-ZETCQYMHSA-N 0 0 227.220 0.252 10 0 BCAERN CC(C)N1CCOC[C@@H](S(C)(=O)=O)C1 ZINC000616661220 351213850 /nfs/dbraw/zinc/21/38/50/351213850.db2.gz MTYQQEOFDCQWST-VIFPVBQESA-N 0 0 221.322 0.140 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ncccn2)C1 ZINC000616661029 351214091 /nfs/dbraw/zinc/21/40/91/351214091.db2.gz ZKYOHESVRKOGAT-SECBINFHSA-N 0 0 237.259 0.659 10 0 BCAERN CC(=O)N1CCOC[C@H](Nc2ccccn2)C1 ZINC000616663685 351215963 /nfs/dbraw/zinc/21/59/63/351215963.db2.gz NMKLHGXMZXVQPD-LLVKDONJSA-N 0 0 235.287 0.741 10 0 BCAERN COC(=O)N1CCO[C@@H](c2c[nH]cn2)CC1 ZINC000616662112 351217859 /nfs/dbraw/zinc/21/78/59/351217859.db2.gz ANWNGGGGMHKXSU-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)[C@H]1CCN(C(=O)OC)CCO1 ZINC000616662517 351218314 /nfs/dbraw/zinc/21/83/14/351218314.db2.gz JXVUKPHXXOYOTK-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN CC(C)(C)[C@H]1COCCN(S(C)(=O)=O)C1 ZINC000616662598 351218479 /nfs/dbraw/zinc/21/84/79/351218479.db2.gz BXPCPXPMCSNEDR-SECBINFHSA-N 0 0 235.349 0.941 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ncco2)C1 ZINC000616662835 351218699 /nfs/dbraw/zinc/21/86/99/351218699.db2.gz GJBZWQNCSDYARK-SSDOTTSWSA-N 0 0 211.221 0.169 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccccc2N)C1 ZINC000616664759 351220589 /nfs/dbraw/zinc/22/05/89/351220589.db2.gz WLTPYBGHHONRHN-VIFPVBQESA-N 0 0 235.287 0.763 10 0 BCAERN COC(=O)N1CCO[C@H](c2conn2)CC1 ZINC000616664690 351220674 /nfs/dbraw/zinc/22/06/74/351220674.db2.gz SLKFQSXJGVIZKX-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN CCOC(=O)N1CCO[C@H](N(C)C)CC1 ZINC000616664963 351221471 /nfs/dbraw/zinc/22/14/71/351221471.db2.gz YWBXJTKOLAVMCK-VIFPVBQESA-N 0 0 216.281 0.753 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccc(N)n2)CC1 ZINC000616665655 351223206 /nfs/dbraw/zinc/22/32/06/351223206.db2.gz QQDBKAVFAGFDFI-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCO[C@@H](c2conn2)CC1 ZINC000616666153 351225780 /nfs/dbraw/zinc/22/57/80/351225780.db2.gz JMXXDFCBGXDIFM-SECBINFHSA-N 0 0 211.221 0.380 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccnc2N)CC1 ZINC000616666501 351226760 /nfs/dbraw/zinc/22/67/60/351226760.db2.gz MAQSAZNVGKHOFP-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ncc[nH]2)CC1 ZINC000616666722 351227225 /nfs/dbraw/zinc/22/72/25/351227225.db2.gz SOUGMEJGOFGJJT-QMMMGPOBSA-N 0 0 245.304 0.133 10 0 BCAERN Cc1cnc([C@@H](C)N2CC(=O)CC2=O)o1 ZINC000231745704 351288623 /nfs/dbraw/zinc/28/86/23/351288623.db2.gz JKGQBEGVBNODIR-SSDOTTSWSA-N 0 0 208.217 0.845 10 0 BCAERN C[C@@H]1COc2ccccc2[C@@]1(N)C(N)=O ZINC000168102957 351295381 /nfs/dbraw/zinc/29/53/81/351295381.db2.gz ZJFFJFOIVYVUQZ-RDDDGLTNSA-N 0 0 206.245 0.354 10 0 BCAERN [NH3+]C/C=C/CNc1ncc(Cl)c(=O)[n-]1 ZINC000306888951 351296355 /nfs/dbraw/zinc/29/63/55/351296355.db2.gz WVUYCIJENIIZTE-OWOJBTEDSA-N 0 0 214.656 0.762 10 0 BCAERN Cn1ncc(CNc2nsnc2Cl)n1 ZINC000306889348 351296898 /nfs/dbraw/zinc/29/68/98/351296898.db2.gz XIQAIGFOJFSITR-UHFFFAOYSA-N 0 0 230.684 0.932 10 0 BCAERN O=S1(=O)CCC[C@H](NCC(F)F)C1 ZINC000068941653 351300131 /nfs/dbraw/zinc/30/01/31/351300131.db2.gz QKAPDVJVHAOBKS-LURJTMIESA-N 0 0 213.249 0.418 10 0 BCAERN S=C1N=NCN1CCc1cnccn1 ZINC000306879300 351272534 /nfs/dbraw/zinc/27/25/34/351272534.db2.gz JMVMEHJVDDAKDB-UHFFFAOYSA-N 0 0 207.262 0.600 10 0 BCAERN Nc1nc(Br)n(CCCO)n1 ZINC000231802131 351370844 /nfs/dbraw/zinc/37/08/44/351370844.db2.gz WPHGWOJGXZVDMD-UHFFFAOYSA-N 0 0 221.058 0.005 10 0 BCAERN CCCNC(=O)[C@H](C)n1cc(C(=O)OC)nn1 ZINC000231845976 351405090 /nfs/dbraw/zinc/40/50/90/351405090.db2.gz SAZNUJXFISCJMU-ZETCQYMHSA-N 0 0 240.263 0.152 10 0 BCAERN COC(=O)c1cn(Cc2cncc(C)c2)nn1 ZINC000231845207 351402399 /nfs/dbraw/zinc/40/23/99/351402399.db2.gz GIEJSDOOCNUUDL-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN C[C@@H]1C[C@H](N[C@@H]2CCSC2)C(=O)O1 ZINC000306926195 351343139 /nfs/dbraw/zinc/34/31/39/351343139.db2.gz PHXHRAYARUOPMU-PRJMDXOYSA-N 0 0 201.291 0.786 10 0 BCAERN C[C@H]1CN(C2=NC(=O)CS2)C[C@@H]1O ZINC000306929479 351345850 /nfs/dbraw/zinc/34/58/50/351345850.db2.gz BGUVRLYPQVFAHH-WDSKDSINSA-N 0 0 200.263 0.666 10 0 BCAERN C[C@@H](NCc1ccco1)C(=O)N1CCOCC1 ZINC000034936702 351349827 /nfs/dbraw/zinc/34/98/27/351349827.db2.gz DFJBZXTVYGZNSH-SNVBAGLBSA-N 0 0 238.287 0.617 10 0 BCAERN CC1(C)[C@H]([NH3+])C[C@H]1[N-]C(=O)C(F)(F)F ZINC000307021527 351429752 /nfs/dbraw/zinc/42/97/52/351429752.db2.gz XEIKVRHULZKXMJ-RFZPGFLSSA-N 0 0 210.199 0.791 10 0 BCAERN Cc1c[nH]c(=S)n1Cc1cnn(C)n1 ZINC000307025746 351434640 /nfs/dbraw/zinc/43/46/40/351434640.db2.gz XKPBCIYASIDFSL-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN C[C@@H]1CN(C2CCC(=O)CC2)CC(=O)N1 ZINC000307026962 351435501 /nfs/dbraw/zinc/43/55/01/351435501.db2.gz YXVINDCIHXXECH-MRVPVSSYSA-N 0 0 210.277 0.318 10 0 BCAERN CC1(C)SC[C@H]1NC(=O)[C@H]1CCO1 ZINC000307039340 351437483 /nfs/dbraw/zinc/43/74/83/351437483.db2.gz QEGZIWGVFOBOKI-RNFRBKRXSA-N 0 0 201.291 0.786 10 0 BCAERN CC1(NC(=O)Cc2csc(N)n2)CC1 ZINC000228855299 351441463 /nfs/dbraw/zinc/44/14/63/351441463.db2.gz XTRFAYHYOGNYIQ-UHFFFAOYSA-N 0 0 211.290 0.937 10 0 BCAERN C[C@@](N)(C(=O)NC1(C)CC1)C(F)(F)F ZINC000228856685 351442563 /nfs/dbraw/zinc/44/25/63/351442563.db2.gz QBQCGAVXOLRJPA-SSDOTTSWSA-N 0 0 210.199 0.935 10 0 BCAERN C[C@@H](Nc1nc(N)ns1)C(C)(C)O ZINC000307048187 351447184 /nfs/dbraw/zinc/44/71/84/351447184.db2.gz FVKTVGBPEFCGRE-SCSAIBSYSA-N 0 0 202.283 0.692 10 0 BCAERN O=C1COC2=CNC(Br)=CC2=N1 ZINC000307052437 351450847 /nfs/dbraw/zinc/45/08/47/351450847.db2.gz JVXODEHOTNGSAE-UHFFFAOYSA-N 0 0 229.033 0.665 10 0 BCAERN C[C@H]1C[C@H]1Nc1nccc(C(N)=S)n1 ZINC000231915483 351461441 /nfs/dbraw/zinc/46/14/41/351461441.db2.gz XFIPSUBBLRPGGT-CAHLUQPWSA-N 0 0 208.290 0.931 10 0 BCAERN CN(C)C(=O)NC1CCC(CO)CC1 ZINC000306991304 351410355 /nfs/dbraw/zinc/41/03/55/351410355.db2.gz UYKMHASZOOFPAC-UHFFFAOYSA-N 0 0 200.282 0.809 10 0 BCAERN CNC(=S)N1CCCC[C@@H](CO)C1 ZINC000306993665 351410966 /nfs/dbraw/zinc/41/09/66/351410966.db2.gz LIECSWJQJFDWCR-MRVPVSSYSA-N 0 0 202.323 0.585 10 0 BCAERN OC1CN(Cc2cc(Br)no2)C1 ZINC000306997617 351412976 /nfs/dbraw/zinc/41/29/76/351412976.db2.gz WWQDSTUTGJPQAN-UHFFFAOYSA-N 0 0 233.065 0.614 10 0 BCAERN C[C@@H]1SCC[C@@H]1[NH2+]Cc1n[nH]c(=O)[n-]1 ZINC000307001008 351414009 /nfs/dbraw/zinc/41/40/09/351414009.db2.gz BYHKZXRONUATSR-WDSKDSINSA-N 0 0 214.294 0.082 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C ZINC000307007250 351415259 /nfs/dbraw/zinc/41/52/59/351415259.db2.gz GKVLYVQFDIMPBL-QCLAVDOMSA-N 0 0 215.293 0.941 10 0 BCAERN C=C(Cl)C(=O)N[C@H]1CCCNC1=O ZINC000307075940 351464810 /nfs/dbraw/zinc/46/48/10/351464810.db2.gz CPECOCGWWVQWAN-LURJTMIESA-N 0 0 202.641 0.134 10 0 BCAERN C[C@@H](C(F)F)N1C(=O)C2(CC2)N[C@H]1C ZINC000307018622 351423683 /nfs/dbraw/zinc/42/36/83/351423683.db2.gz RFPUMRXQLGGIKD-NTSWFWBYSA-N 0 0 204.220 0.950 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1CSC[C@H](C(=O)[O-])[NH2+]1 ZINC000307148027 351499430 /nfs/dbraw/zinc/49/94/30/351499430.db2.gz PRGICJYQOMNIIC-VGRMVHKJSA-N 0 0 201.291 0.801 10 0 BCAERN C[S@](=N)(=O)N1CCN(C2CCC2)CC1 ZINC000404546675 351503185 /nfs/dbraw/zinc/50/31/85/351503185.db2.gz KNBLHLPABYKEPY-CQSZACIVSA-N 0 0 217.338 0.748 10 0 BCAERN CC(C)C1(NC(=O)[C@@H]2CSCN2)CC1 ZINC000307151735 351505723 /nfs/dbraw/zinc/50/57/23/351505723.db2.gz WFXFMCGMAFEODM-QMMMGPOBSA-N 0 0 214.334 0.954 10 0 BCAERN CNC(=O)[C@H](C)n1ccc(Br)n1 ZINC000307153258 351506630 /nfs/dbraw/zinc/50/66/30/351506630.db2.gz ZZLKMOVTYZMOHL-YFKPBYRVSA-N 0 0 232.081 0.953 10 0 BCAERN C[S@](N)(=O)=Nc1nc(Cl)ncc1F ZINC000404559010 351507346 /nfs/dbraw/zinc/50/73/46/351507346.db2.gz AIVKYGQTXLLQMT-CYBMUJFWSA-N 0 0 224.648 0.872 10 0 BCAERN CC1(C)SC[C@@H]1N1C(=O)CNC1=O ZINC000307159548 351509677 /nfs/dbraw/zinc/50/96/77/351509677.db2.gz JKMRDEKUJPCQMJ-YFKPBYRVSA-N 0 0 200.263 0.432 10 0 BCAERN CCn1ncc(Br)c1CNN ZINC000228899996 351478793 /nfs/dbraw/zinc/47/87/93/351478793.db2.gz PREYPSWSDBSFRL-UHFFFAOYSA-N 0 0 219.086 0.629 10 0 BCAERN NC(=O)N1CCO[C@@H](C(F)(F)F)CC1 ZINC000606281822 351479953 /nfs/dbraw/zinc/47/99/53/351479953.db2.gz WXAUSGSVLZSNFY-RXMQYKEDSA-N 0 0 212.171 0.718 10 0 BCAERN CS(=O)(=O)N1CC[C@H](n2ccnc2)C1 ZINC000606283991 351482444 /nfs/dbraw/zinc/48/24/44/351482444.db2.gz XLXURQOZMNLYRO-QMMMGPOBSA-N 0 0 215.278 0.090 10 0 BCAERN Cc1c(O)n2ncc(Br)c2[nH]c1=O ZINC000307125507 351491725 /nfs/dbraw/zinc/49/17/25/351491725.db2.gz UFBCDPGNKHJAQJ-VKHMYHEASA-N 0 0 244.048 0.874 10 0 BCAERN CCn1nncc1C(=O)[C@@H]1CCO[C@H]1C ZINC000300851184 363067412 /nfs/dbraw/zinc/06/74/12/363067412.db2.gz KXVHBCMGDQFSHH-JGVFFNPUSA-N 0 0 209.249 0.906 10 0 BCAERN CNc1ncc(C)c(SCC(N)=O)n1 ZINC000300858457 363067705 /nfs/dbraw/zinc/06/77/05/363067705.db2.gz UTHHELUHYLBNBX-UHFFFAOYSA-N 0 0 212.278 0.404 10 0 BCAERN Cn1c(=O)cc(N)n(-c2ccc(F)cc2)c1=O ZINC000021987744 180611348 /nfs/dbraw/zinc/61/13/48/180611348.db2.gz MPOJPFRJZMBDEJ-UHFFFAOYSA-N 0 0 235.218 0.258 10 0 BCAERN O=c1[nH]ccnc1N1CCC2(C1)OCCO2 ZINC000307210914 351612641 /nfs/dbraw/zinc/61/26/41/351612641.db2.gz NEBCQBJMGCJXBK-UHFFFAOYSA-N 0 0 223.232 0.135 10 0 BCAERN Cn1ccc([C@H](NN)[C@@H]2CCSC2)n1 ZINC000232052943 351605680 /nfs/dbraw/zinc/60/56/80/351605680.db2.gz XXDYDAGVHOBKQD-VXNVDRBHSA-N 0 0 212.322 0.678 10 0 BCAERN O=C(C1CCCCC1)N1CCO[C@@H](CO)C1 ZINC000088093051 351562893 /nfs/dbraw/zinc/56/28/93/351562893.db2.gz PEDRPMLKWWXGTG-LLVKDONJSA-N 0 0 227.304 0.786 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC2(CO)CCCC2)O1 ZINC000088141896 351661597 /nfs/dbraw/zinc/66/15/97/351661597.db2.gz XEGYGVMFSPUWLK-ZJUUUORDSA-N 0 0 227.304 0.975 10 0 BCAERN CN1CCO[C@@H](C2=NC(=O)CS2)C1 ZINC000307216257 351615464 /nfs/dbraw/zinc/61/54/64/351615464.db2.gz LSHVZAPRIFURMX-ZCFIWIBFSA-N 0 0 200.263 0.852 10 0 BCAERN CN1CCO[C@H](C2=NC(=O)CS2)C1 ZINC000307216254 351615975 /nfs/dbraw/zinc/61/59/75/351615975.db2.gz LSHVZAPRIFURMX-LURJTMIESA-N 0 0 200.263 0.852 10 0 BCAERN CCN(CCO)C(=O)[C@H]1CC[C@H](C)O1 ZINC000088141851 351660503 /nfs/dbraw/zinc/66/05/03/351660503.db2.gz RIQSDSVEWHTFLA-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN Cn1cc(C(=O)N2CCCC[C@@H]2CCO)cn1 ZINC000037861515 180631902 /nfs/dbraw/zinc/63/19/02/180631902.db2.gz IWMALVAFAOUFFO-LLVKDONJSA-N 0 0 237.303 0.797 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCC(C)(O)CC1 ZINC000177744160 366062457 /nfs/dbraw/zinc/06/24/57/366062457.db2.gz DDTFOOYGPMPICK-IUCAKERBSA-N 0 0 241.287 0.169 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C)(O)CC1 ZINC000177744170 366062485 /nfs/dbraw/zinc/06/24/85/366062485.db2.gz DDTFOOYGPMPICK-RKDXNWHRSA-N 0 0 241.287 0.169 10 0 BCAERN COC(=O)C(=O)NCC1CC(n2ccnc2)C1 ZINC000725268786 538101062 /nfs/dbraw/zinc/10/10/62/538101062.db2.gz AMSKADPTBDNDAZ-UHFFFAOYSA-N 0 0 237.259 0.123 10 0 BCAERN CCOC(C)(C)C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393282221 351744761 /nfs/dbraw/zinc/74/47/61/351744761.db2.gz HLPIXYHOSWUQOK-IUCAKERBSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@@H]1C[C@@H](n2c(=O)[nH][nH]c2=S)CS1 ZINC000307242117 351747273 /nfs/dbraw/zinc/74/72/73/351747273.db2.gz IHRGBXHQCLRNIJ-RFZPGFLSSA-N 0 0 217.319 0.927 10 0 BCAERN Cc1nc([C@@H](N)c2nnn(C)n2)cs1 ZINC000307243665 351749526 /nfs/dbraw/zinc/74/95/26/351749526.db2.gz KIMQPFMRSNEXNI-ZCFIWIBFSA-N 0 0 210.266 0.023 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCCCC[C@H]2O)cn1 ZINC000135979908 180634273 /nfs/dbraw/zinc/63/42/73/180634273.db2.gz KQJNKMKHZGBDGP-GHMZBOCLSA-N 0 0 237.303 0.844 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1Cc1csnn1 ZINC000307253632 351780556 /nfs/dbraw/zinc/78/05/56/351780556.db2.gz VTPUKMJVNBHMLH-APPZFPTMSA-N 0 0 213.306 0.883 10 0 BCAERN C[C@H](CC(C)(C)O)N1C[C@@H](O)CC1=O ZINC000307254139 351787253 /nfs/dbraw/zinc/78/72/53/351787253.db2.gz WYVSVJSRFMSULC-SFYZADRCSA-N 0 0 201.266 0.129 10 0 BCAERN CS(=O)(=O)C[C@H](O)c1cccnc1 ZINC000052788691 351787942 /nfs/dbraw/zinc/78/79/42/351787942.db2.gz ZYVFKIGPOYVVIB-QMMMGPOBSA-N 0 0 201.247 0.160 10 0 BCAERN CS(=O)(=O)C[C@@H](O)c1cncc(F)c1 ZINC000052788720 351787982 /nfs/dbraw/zinc/78/79/82/351787982.db2.gz LDPCUVVTBYEKPJ-MRVPVSSYSA-N 0 0 219.237 0.299 10 0 BCAERN C[C@@H]1C[C@@]2(NC(=S)NC2=O)[C@@H](C)O1 ZINC000307253997 351788039 /nfs/dbraw/zinc/78/80/39/351788039.db2.gz WNYBKLAAJCJRRG-OKMMGKLZSA-N 0 0 200.263 0.338 10 0 BCAERN Cn1nnc(C(=O)[C@@H](N)c2cccs2)n1 ZINC000307254620 351789552 /nfs/dbraw/zinc/78/95/52/351789552.db2.gz YDPIXJGXYQJWAO-LURJTMIESA-N 0 0 223.261 0.154 10 0 BCAERN CC1(C)OC[C@H]([C@H](O)CNC(=O)C2CC2)O1 ZINC000725269164 538101211 /nfs/dbraw/zinc/10/12/11/538101211.db2.gz MVFWHLUBJUFLLU-RKDXNWHRSA-N 0 0 229.276 0.025 10 0 BCAERN CN1CC(Nc2cc(Br)ncn2)C1 ZINC000307272645 351825616 /nfs/dbraw/zinc/82/56/16/351825616.db2.gz GGZVCWKAKRPQNS-UHFFFAOYSA-N 0 0 243.108 0.965 10 0 BCAERN [NH3+]Cc1c([C@@H]2CCCCO2)nnn1CC(=O)[O-] ZINC000725269124 538101375 /nfs/dbraw/zinc/10/13/75/538101375.db2.gz LSUALESUIOGJIT-QMMMGPOBSA-N 0 0 240.263 0.063 10 0 BCAERN CONC(=O)c1cc(C)nc(Cl)n1 ZINC000300872582 363092343 /nfs/dbraw/zinc/09/23/43/363092343.db2.gz KCYMJSJKAQNPKC-UHFFFAOYSA-N 0 0 201.613 0.730 10 0 BCAERN COC[C@]1(C(=O)N[C@H]2C[C@H]2C)CCCC[NH2+]1 ZINC000637933208 351810480 /nfs/dbraw/zinc/81/04/80/351810480.db2.gz ACHGPZJQNYJTFA-SCVCMEIPSA-N 0 0 226.320 0.670 10 0 BCAERN Cn1cc([C@@H]([NH3+])C2(C(=O)[O-])CCC2)nn1 ZINC000307264247 351813183 /nfs/dbraw/zinc/81/31/83/351813183.db2.gz BKRNJNADAKRLQX-SSDOTTSWSA-N 0 0 210.237 0.070 10 0 BCAERN Cc1cc(N(C)S(N)(=O)=O)ccn1 ZINC000307281906 351845117 /nfs/dbraw/zinc/84/51/17/351845117.db2.gz HZWLRGPYINEOLF-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN Cn1cc(N2C(=O)c3ccc(N)cc3C2=O)cn1 ZINC000035738064 180655280 /nfs/dbraw/zinc/65/52/80/180655280.db2.gz REWYGMJHPGTACH-UHFFFAOYSA-N 0 0 242.238 0.803 10 0 BCAERN Cn1cc(Cn2cccc(N)c2=O)cn1 ZINC000050445647 180655319 /nfs/dbraw/zinc/65/53/19/180655319.db2.gz WUNAPVWNPYCFOD-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN Cn1cc(N)cc1C(=O)NC[C@H]1CCCCO1 ZINC000042811350 180655335 /nfs/dbraw/zinc/65/53/35/180655335.db2.gz PFSVDNMQPRRPNH-SNVBAGLBSA-N 0 0 237.303 0.906 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@]1(C)C[NH2+]CCO1 ZINC000638039277 351920434 /nfs/dbraw/zinc/92/04/34/351920434.db2.gz UJWPZRCUEZVQRT-SCVCMEIPSA-N 0 0 226.320 0.670 10 0 BCAERN C[C@H]1CN(C(=O)CC(F)(F)F)CC[NH2+]1 ZINC000083814173 351947734 /nfs/dbraw/zinc/94/77/34/351947734.db2.gz ITOQNVNFXFAHSF-LURJTMIESA-N 0 0 210.199 0.759 10 0 BCAERN Nc1ncc(CC(=O)N2CCCC2)s1 ZINC000040174770 351931378 /nfs/dbraw/zinc/93/13/78/351931378.db2.gz NWVNKVHVPICFGZ-UHFFFAOYSA-N 0 0 211.290 0.890 10 0 BCAERN O=C([O-])[C@@H]1CCC[N@@H+]([C@H]2[C@@H]3COC[C@@H]32)C1 ZINC000725269491 538101753 /nfs/dbraw/zinc/10/17/53/538101753.db2.gz MGPDGQXDEASPIV-IMSYWVGJSA-N 0 0 211.261 0.428 10 0 BCAERN NS(=O)(=O)[C@@H]1CCNc2ccccc21 ZINC000168373057 351986123 /nfs/dbraw/zinc/98/61/23/351986123.db2.gz MCCQKEQDSJWGAF-SECBINFHSA-N 0 0 212.274 0.832 10 0 BCAERN O=C([O-])[C@H]1CCC[N@@H+]([C@H]2[C@@H]3COC[C@@H]32)C1 ZINC000725269490 538101816 /nfs/dbraw/zinc/10/18/16/538101816.db2.gz MGPDGQXDEASPIV-AXTSPUMRSA-N 0 0 211.261 0.428 10 0 BCAERN Cn1nnc(Br)c1C(N)=S ZINC000307323139 352018505 /nfs/dbraw/zinc/01/85/05/352018505.db2.gz AITQGXFQWCVHOT-UHFFFAOYSA-N 0 0 221.083 0.212 10 0 BCAERN C[C@@]1(C[N-]C(=O)C(F)(F)F)CC[NH2+]C1 ZINC000300908729 363116661 /nfs/dbraw/zinc/11/66/61/363116661.db2.gz ONBWSEIIRHGZKU-SSDOTTSWSA-N 0 0 210.199 0.665 10 0 BCAERN Nc1cccc(CNC(=O)[C@H]2CCOC2)n1 ZINC000725270915 538102472 /nfs/dbraw/zinc/10/24/72/538102472.db2.gz VHVRMGGOJJXBOD-QMMMGPOBSA-N 0 0 221.260 0.317 10 0 BCAERN NS(=O)(=O)c1ccc(-c2cocn2)cc1 ZINC000604941633 352408285 /nfs/dbraw/zinc/40/82/85/352408285.db2.gz HXAAEYKZZVOBKP-UHFFFAOYSA-N 0 0 224.241 0.989 10 0 BCAERN CN(CC(C)(C)C)C(=O)N1CCOC[C@H](O)C1 ZINC000335239108 352427111 /nfs/dbraw/zinc/42/71/11/352427111.db2.gz IBTRFEGSJSNAIC-SNVBAGLBSA-N 0 0 244.335 0.777 10 0 BCAERN Cn1ccnc1CCNc1ncccn1 ZINC000040639671 180741807 /nfs/dbraw/zinc/74/18/07/180741807.db2.gz YARXPHKCGRSCRM-UHFFFAOYSA-N 0 0 203.249 0.865 10 0 BCAERN Cn1ccnc1CNC(=O)Cc1ccccc1N ZINC000071274729 180745105 /nfs/dbraw/zinc/74/51/05/180745105.db2.gz RUGQEGKQNLYIFO-UHFFFAOYSA-N 0 0 244.298 0.861 10 0 BCAERN C[C@H](N[C@@H]1CCOC1=O)C(=O)NC1CCCC1 ZINC000040176505 352481758 /nfs/dbraw/zinc/48/17/58/352481758.db2.gz YNYHLRMHAOKZBQ-WCBMZHEXSA-N 0 0 240.303 0.339 10 0 BCAERN C/C=C/CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000638689213 352525104 /nfs/dbraw/zinc/52/51/04/352525104.db2.gz HSAPZIZKCQSYAR-AIYRYJHASA-N 0 0 204.220 0.676 10 0 BCAERN O=C(Cc1csnn1)[C@@H]1CSCCO1 ZINC000307420854 352590733 /nfs/dbraw/zinc/59/07/33/352590733.db2.gz RAPRBAWEZQOBCE-QMMMGPOBSA-N 0 0 230.314 0.782 10 0 BCAERN CN1C[C@@H]([NH2+]Cc2ccccc2)C(=O)N1 ZINC000307431530 352595159 /nfs/dbraw/zinc/59/51/59/352595159.db2.gz LPJIKEIJBCYBDC-SNVBAGLBSA-N 0 0 205.261 0.121 10 0 BCAERN NN[C@@H](c1ccns1)c1ccnnc1 ZINC000307455020 352608359 /nfs/dbraw/zinc/60/83/59/352608359.db2.gz ZYABVCJOMLXDSE-MRVPVSSYSA-N 0 0 207.262 0.486 10 0 BCAERN CCc1cc(CC)nc(S(N)(=O)=O)n1 ZINC000307463097 352612062 /nfs/dbraw/zinc/61/20/62/352612062.db2.gz GNNCOVUZZPXBHP-UHFFFAOYSA-N 0 0 215.278 0.249 10 0 BCAERN CC1(C)CC[C@@H]1NC(=O)CC(N)=S ZINC000307463614 352612290 /nfs/dbraw/zinc/61/22/90/352612290.db2.gz CBTJGEHKALWNDW-LURJTMIESA-N 0 0 200.307 0.967 10 0 BCAERN CSC(C)(C)CN1C(=O)CN[C@H]1C ZINC000229155609 352615084 /nfs/dbraw/zinc/61/50/84/352615084.db2.gz ATTRBNJLMHGCAY-SSDOTTSWSA-N 0 0 202.323 0.906 10 0 BCAERN Cn1cncc1[C@@H](N)C(=O)OC(C)(C)C ZINC000725273086 538104578 /nfs/dbraw/zinc/10/45/78/538104578.db2.gz QTTVHFZBGGXNED-MRVPVSSYSA-N 0 0 211.265 0.762 10 0 BCAERN Cc1ccc(COS(N)(=O)=O)cc1 ZINC000013530382 187760915 /nfs/dbraw/zinc/76/09/15/187760915.db2.gz HLXZJWIQXIKPRD-UHFFFAOYSA-N 0 0 201.247 0.715 10 0 BCAERN CC(=O)N(C)S(=O)(=O)Cc1ccccc1 ZINC000026723333 187763507 /nfs/dbraw/zinc/76/35/07/187763507.db2.gz DPYNGISOUXOMQS-UHFFFAOYSA-N 0 0 227.285 0.995 10 0 BCAERN Cn1ccnc1[C@@H](O)Cc1csnn1 ZINC000307406952 352581987 /nfs/dbraw/zinc/58/19/87/352581987.db2.gz GKCSSBHBAASIHI-ZETCQYMHSA-N 0 0 210.262 0.548 10 0 BCAERN CCOC(=O)[C@@H]1NC(=O)C[C@]12CC[C@H]2C ZINC000307550765 352648846 /nfs/dbraw/zinc/64/88/46/352648846.db2.gz OYTBYENLZFJJCB-HDBBIHSSSA-N 0 0 211.261 0.854 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)C(F)(F)CN ZINC000307556562 352649664 /nfs/dbraw/zinc/64/96/64/352649664.db2.gz ZJXBCCHRSQBIJU-RNFRBKRXSA-N 0 0 206.236 0.885 10 0 BCAERN Nc1cc(Br)nc(N2CC(O)C2)n1 ZINC000307567814 352650662 /nfs/dbraw/zinc/65/06/62/352650662.db2.gz UUZALLKMPWTPRZ-UHFFFAOYSA-N 0 0 245.080 0.002 10 0 BCAERN CCNc1cccc(S(=O)(=O)CCO)c1 ZINC000034560240 187766459 /nfs/dbraw/zinc/76/64/59/187766459.db2.gz KRNJGMBSLSISNM-UHFFFAOYSA-N 0 0 229.301 0.884 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CCCC[C@H]1CO ZINC000035215380 187767046 /nfs/dbraw/zinc/76/70/46/187767046.db2.gz GVWWCZSWMKTSJV-JTQLQIEISA-N 0 0 236.271 0.362 10 0 BCAERN C[C@@H]1CSC[C@@H]1NC(=O)C1COC1 ZINC000307563271 352652093 /nfs/dbraw/zinc/65/20/93/352652093.db2.gz AJXGSVUABXTPDK-SVRRBLITSA-N 0 0 201.291 0.501 10 0 BCAERN CN1CC(Nc2cnc(Br)cn2)C1 ZINC000307566832 352653776 /nfs/dbraw/zinc/65/37/76/352653776.db2.gz PAEKOEUDBWPQOF-UHFFFAOYSA-N 0 0 243.108 0.965 10 0 BCAERN Cn1cnc2c1nc(N)nc2N1CCCC1 ZINC000035803656 180773602 /nfs/dbraw/zinc/77/36/02/180773602.db2.gz QTQGPLRFSGYPHM-UHFFFAOYSA-N 0 0 218.264 0.546 10 0 BCAERN CCC1(NC(=S)NN)CCOCC1 ZINC000307591577 352662826 /nfs/dbraw/zinc/66/28/26/352662826.db2.gz DNVIBKNVDKSLSH-UHFFFAOYSA-N 0 0 203.311 0.283 10 0 BCAERN O=S1CCC(Nc2cnccn2)CC1 ZINC000229240678 352664612 /nfs/dbraw/zinc/66/46/12/352664612.db2.gz HNEXAUKWMQPGPS-UHFFFAOYSA-N 0 0 211.290 0.800 10 0 BCAERN C[C@H](Cc1ccco1)n1c(N)cc(=O)[nH]c1=O ZINC000042590435 187776830 /nfs/dbraw/zinc/77/68/30/187776830.db2.gz ATEQMPPFKYDZEM-SSDOTTSWSA-N 0 0 235.243 0.516 10 0 BCAERN Cn1ncc(Cn2ccnc(Cl)c2=O)n1 ZINC000307482695 352620271 /nfs/dbraw/zinc/62/02/71/352620271.db2.gz RNQXCDJXLLCECM-UHFFFAOYSA-N 0 0 225.639 0.074 10 0 BCAERN C[C@@H]1CSC[C@]1([NH2+]C1CC1)C(=O)[O-] ZINC000307481532 352620821 /nfs/dbraw/zinc/62/08/21/352620821.db2.gz PSMZKZOQFNNDKL-HZGVNTEJSA-N 0 0 201.291 0.945 10 0 BCAERN CNC(=S)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000307485541 352620896 /nfs/dbraw/zinc/62/08/96/352620896.db2.gz BBAUKTSVGKLEHN-BIIVOSGPSA-N 0 0 200.307 0.193 10 0 BCAERN CNc1cccc(C(=O)N2CC[C@H](O)C2)n1 ZINC000061713926 187784019 /nfs/dbraw/zinc/78/40/19/187784019.db2.gz OIPGTTNJOXUWLH-QMMMGPOBSA-N 0 0 221.260 0.330 10 0 BCAERN Cc1nc([C@@H](O)c2cn(C)nn2)cs1 ZINC000307500997 352629593 /nfs/dbraw/zinc/62/95/93/352629593.db2.gz MYUPVQRELWLTDY-QMMMGPOBSA-N 0 0 210.262 0.662 10 0 BCAERN O=C1CN[C@H](c2nc(Cl)cs2)N1 ZINC000307514410 352632186 /nfs/dbraw/zinc/63/21/86/352632186.db2.gz OKTZUONFNJIRKO-YFKPBYRVSA-N 0 0 203.654 0.515 10 0 BCAERN COCC(=O)[C@@H]1CCCCS1(=O)=O ZINC000229182615 352633745 /nfs/dbraw/zinc/63/37/45/352633745.db2.gz VULLQVVQUZTARA-QMMMGPOBSA-N 0 0 206.263 0.169 10 0 BCAERN O=C1OCC[C@@H]1N[C@H]1CCC2(C1)OCCO2 ZINC000307630227 352712499 /nfs/dbraw/zinc/71/24/99/352712499.db2.gz NTBXWFQMESDNON-IUCAKERBSA-N 0 0 227.260 0.187 10 0 BCAERN O=C([N-][C@@H]1CC12CC[NH2+]CC2)C(F)(F)F ZINC000307615480 352673238 /nfs/dbraw/zinc/67/32/38/352673238.db2.gz MSLJDAPIQSUTQW-ZCFIWIBFSA-N 0 0 222.210 0.807 10 0 BCAERN Nc1nsc(N[C@H]2CCC[C@H]2O)n1 ZINC000307616522 352673404 /nfs/dbraw/zinc/67/34/04/352673404.db2.gz QGSUYBPAXUCEMA-CRCLSJGQSA-N 0 0 200.267 0.446 10 0 BCAERN Cn1cnc2cc(C(=O)N3CCCOC3)cnc21 ZINC000329431440 180776634 /nfs/dbraw/zinc/77/66/34/180776634.db2.gz HQHULHMUZVAUDF-UHFFFAOYSA-N 0 0 246.270 0.788 10 0 BCAERN O[C@@H]1COC[C@H]1OC1CCC2(CC1)OCCO2 ZINC000304194175 352725049 /nfs/dbraw/zinc/72/50/49/352725049.db2.gz BBLAAGHTPJFXCO-GHMZBOCLSA-N 0 0 244.287 0.448 10 0 BCAERN Clc1nc(Cn2cncn2)ns1 ZINC000307674111 352750853 /nfs/dbraw/zinc/75/08/53/352750853.db2.gz CHWPGFGWOUHQGG-UHFFFAOYSA-N 0 0 201.642 0.831 10 0 BCAERN Cn1nc(C(N)=O)c2c1-c1c[nH]nc1CC2 ZINC000014945823 180803748 /nfs/dbraw/zinc/80/37/48/180803748.db2.gz GSYBXCOSHPUNHI-UHFFFAOYSA-N 0 0 217.232 0.008 10 0 BCAERN Cc1c(C[NH2+][C@H]2CCCN(C)C2=O)cnn1C ZINC000334255599 352865303 /nfs/dbraw/zinc/86/53/03/352865303.db2.gz OEOZBOYDGLSYGO-NSHDSACASA-N 0 0 236.319 0.439 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1ccccn1 ZINC000085274923 323941244 /nfs/dbraw/zinc/94/12/44/323941244.db2.gz OSHMQQLYKVDOGG-RKDXNWHRSA-N 0 0 210.233 0.005 10 0 BCAERN C[C@H]1CN(C(=O)CCCCO)C[C@H](C)O1 ZINC000092173265 538106406 /nfs/dbraw/zinc/10/64/06/538106406.db2.gz JZSPZKPQZKVFRK-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN Cc1nnc(S[C@@H]2COC(=O)O2)[nH]1 ZINC000306472692 353017064 /nfs/dbraw/zinc/01/70/64/353017064.db2.gz TWSPZIDWMKJUMV-SCSAIBSYSA-N 0 0 201.207 0.698 10 0 BCAERN C=CS(=O)(=O)N1CCN(C)[C@H](CC)C1 ZINC000306594108 353028470 /nfs/dbraw/zinc/02/84/70/353028470.db2.gz JDQQPGBNGAGHIG-SECBINFHSA-N 0 0 218.322 0.486 10 0 BCAERN CC(=O)N1CCC[C@H]1C(=S)N(C)C ZINC000306362638 353007241 /nfs/dbraw/zinc/00/72/41/353007241.db2.gz UHEIOSQAUIOJSQ-QMMMGPOBSA-N 0 0 200.307 0.886 10 0 BCAERN O=C1CN([C@@H]2CCCSC2)CCN1 ZINC000307415744 353075300 /nfs/dbraw/zinc/07/53/00/353075300.db2.gz VLMWWOWBMODPTO-MRVPVSSYSA-N 0 0 200.307 0.314 10 0 BCAERN O=C1CN[C@@H](c2ncc(Br)s2)N1 ZINC000306782187 353037678 /nfs/dbraw/zinc/03/76/78/353037678.db2.gz FITLTIOUSARUDI-RXMQYKEDSA-N 0 0 248.105 0.624 10 0 BCAERN CCC(C)(C)CCNC(=O)[C@H](N)CC(N)=O ZINC000638866734 353040518 /nfs/dbraw/zinc/04/05/18/353040518.db2.gz SQUHCLMGVZTQBA-MRVPVSSYSA-N 0 0 229.324 0.132 10 0 BCAERN CC(C)NC(=O)NC(=S)NC1CC1 ZINC000307728917 353114969 /nfs/dbraw/zinc/11/49/69/353114969.db2.gz FQBGQZUYDLIZKA-UHFFFAOYSA-N 0 0 201.295 0.731 10 0 BCAERN O=C([O-])[C@@]1(Cc2ncccn2)CCC[NH2+]1 ZINC000215648290 353126909 /nfs/dbraw/zinc/12/69/09/353126909.db2.gz AWFHQHPDOKPEAN-JTQLQIEISA-N 0 0 207.233 0.226 10 0 BCAERN CS[C@H]1CC[C@H]1N1C(=O)CNC1=O ZINC000307753361 353128928 /nfs/dbraw/zinc/12/89/28/353128928.db2.gz VMQJSCBZQAGXNW-RITPCOANSA-N 0 0 200.263 0.432 10 0 BCAERN Cn1nccc1NC(=O)c1ccnc(N)c1 ZINC000050708714 180851431 /nfs/dbraw/zinc/85/14/31/180851431.db2.gz HPFFJOZQXCIDLP-UHFFFAOYSA-N 0 0 217.232 0.650 10 0 BCAERN CCNC(=O)[C@@H](C)N1CCCC2(C1)OCCO2 ZINC000134023150 353144719 /nfs/dbraw/zinc/14/47/19/353144719.db2.gz GEIGFAQKOSTJJF-SNVBAGLBSA-N 0 0 242.319 0.350 10 0 BCAERN COCc1cc(=O)n2nc(N3CCCC3)[nH]c2n1 ZINC000057329060 188086641 /nfs/dbraw/zinc/08/66/41/188086641.db2.gz SLWVPVMJINDDSY-UHFFFAOYSA-N 0 0 249.274 0.577 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)NCC2CC2)C1 ZINC000122224993 188076317 /nfs/dbraw/zinc/07/63/17/188076317.db2.gz RFJNEIUPBFVMLH-NSHDSACASA-N 0 0 239.319 0.707 10 0 BCAERN CC1(C)C(=O)CC[C@@H]1[C@@H]1NC(=O)NC1=O ZINC000026460597 188082203 /nfs/dbraw/zinc/08/22/03/188082203.db2.gz RKOHFYGRKLTPAK-VDTYLAMSSA-N 0 0 210.233 0.200 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 ZINC000046131122 188085230 /nfs/dbraw/zinc/08/52/30/188085230.db2.gz PNMMQGATNPFSEY-IUCAKERBSA-N 0 0 212.293 0.625 10 0 BCAERN CC(=O)OCC[C@H]1SC(=S)N(C)[C@]1(C)O ZINC000003616277 188096538 /nfs/dbraw/zinc/09/65/38/188096538.db2.gz SOCZEGFQIORQAR-VXNVDRBHSA-N 0 0 249.357 0.980 10 0 BCAERN O=c1/c(=C\c2ccccc2)sc2nncn12 ZINC000000112365 188099080 /nfs/dbraw/zinc/09/90/80/188099080.db2.gz KZZORRRBJWSMGF-RMKNXTFCSA-N 0 0 229.264 0.699 10 0 BCAERN CC(C)N1CC[NH+]([C@H](C)CC(=O)[O-])CC1 ZINC000036190308 188104141 /nfs/dbraw/zinc/10/41/41/188104141.db2.gz GYIDWHACMWFQOF-SNVBAGLBSA-N 0 0 214.309 0.876 10 0 BCAERN O[C@H](CN1CC(n2cccn2)C1)C(F)(F)F ZINC000585570916 538109131 /nfs/dbraw/zinc/10/91/31/538109131.db2.gz TXEQATGKMPUQCX-MRVPVSSYSA-N 0 0 235.209 0.663 10 0 BCAERN Cc1cn(CO[C@@H]2CCCOC2)nc1N ZINC000308994632 538109994 /nfs/dbraw/zinc/10/99/94/538109994.db2.gz JKBQPMDAVLIZPE-SECBINFHSA-N 0 0 211.265 0.927 10 0 BCAERN C=CC(=O)Nc1cnn(CC(=O)OC)c1 ZINC000038030045 188109209 /nfs/dbraw/zinc/10/92/09/188109209.db2.gz VZCOAMLPIXJYER-UHFFFAOYSA-N 0 0 209.205 0.181 10 0 BCAERN CC(=O)Nn1c(C)nnc1SC(C)=O ZINC000038635205 188110848 /nfs/dbraw/zinc/11/08/48/188110848.db2.gz PYDSMPVYGIXTGX-UHFFFAOYSA-N 0 0 214.250 0.315 10 0 BCAERN Nc1ccc2[nH]nc(N3CCOCC3)c2c1 ZINC000033901911 188111162 /nfs/dbraw/zinc/11/11/62/188111162.db2.gz KUEPYBZBAYWJHD-UHFFFAOYSA-N 0 0 218.260 0.982 10 0 BCAERN Cc1c(C)n([C@H](C)C(N)=O)c2nc(C)nc(N)c12 ZINC000035797072 188112286 /nfs/dbraw/zinc/11/22/86/188112286.db2.gz ALTKHBDGJJTAOS-SSDOTTSWSA-N 0 0 247.302 0.985 10 0 BCAERN Nc1c[nH]c(C(=O)NC2CCC(O)CC2)c1 ZINC000036861081 188112785 /nfs/dbraw/zinc/11/27/85/188112785.db2.gz KWENOAJXMWFPLH-UHFFFAOYSA-N 0 0 223.276 0.630 10 0 BCAERN CC(=O)NCC(=O)Nc1cc(N)ccc1F ZINC000036278038 188112878 /nfs/dbraw/zinc/11/28/78/188112878.db2.gz PHYIVAYUUCHCPV-UHFFFAOYSA-N 0 0 225.223 0.483 10 0 BCAERN CC(C)(O)C[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070501885 188113239 /nfs/dbraw/zinc/11/32/39/188113239.db2.gz PNIGAOPMQVRSKP-BDAKNGLRSA-N 0 0 215.293 0.990 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC(=O)/C=C/C(=O)[O-] ZINC000037796711 188115054 /nfs/dbraw/zinc/11/50/54/188115054.db2.gz OITBUIXFSCVVBG-PORFMDCZSA-N 0 0 242.319 0.720 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCCC[NH2+]1 ZINC000040483360 188118133 /nfs/dbraw/zinc/11/81/33/188118133.db2.gz GRHSYZGWYFZJJV-SECBINFHSA-N 0 0 228.292 0.450 10 0 BCAERN COC(=O)CCn1c(C)c(N)ccc1=O ZINC000309097026 538110349 /nfs/dbraw/zinc/11/03/49/538110349.db2.gz HFEJMMIXXQIFSY-UHFFFAOYSA-N 0 0 210.233 0.302 10 0 BCAERN COc1cnn(C)c1[C@@H](O)c1cn[nH]c1 ZINC000309112993 538110462 /nfs/dbraw/zinc/11/04/62/538110462.db2.gz PIEHSAQIKDMIKM-VIFPVBQESA-N 0 0 208.221 0.234 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N(CCO)C1CCCC1 ZINC000042514230 188120917 /nfs/dbraw/zinc/12/09/17/188120917.db2.gz KKKOOJFUGBHMIV-SECBINFHSA-N 0 0 242.319 0.275 10 0 BCAERN CCOC(=O)[C@@H](C)NC(=O)c1ccc(=O)oc1 ZINC000049497279 188124555 /nfs/dbraw/zinc/12/45/55/188124555.db2.gz ALVIIDZWUKDWNQ-SSDOTTSWSA-N 0 0 239.227 0.321 10 0 BCAERN CC(C)(Nc1ccnc(C(N)=S)c1)C(N)=O ZINC000061813233 188128325 /nfs/dbraw/zinc/12/83/25/188128325.db2.gz ZTPHYHYCOBUXSI-UHFFFAOYSA-N 0 0 238.316 0.392 10 0 BCAERN CC(=O)CC(=O)N[C@H](CO)Cc1ccccc1 ZINC000063221023 188129617 /nfs/dbraw/zinc/12/96/17/188129617.db2.gz KCZGKVFZYZBQRJ-LBPRGKRZSA-N 0 0 235.283 0.685 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)NC1CC[NH+](C)CC1 ZINC000071164356 188130474 /nfs/dbraw/zinc/13/04/74/188130474.db2.gz VBHADSTXGWMRQI-HJWRWDBZSA-N 0 0 240.303 0.618 10 0 BCAERN CC1(C)Cc2[nH]c(=O)c(C(N)=O)cc2[C@@H](O)C1 ZINC000072416509 188131964 /nfs/dbraw/zinc/13/19/64/188131964.db2.gz YBKYJXLTZNDCJA-VIFPVBQESA-N 0 0 236.271 0.480 10 0 BCAERN COc1ccc2[nH]c(=O)c(N)c(O)c2c1 ZINC000238362323 188154625 /nfs/dbraw/zinc/15/46/25/188154625.db2.gz CIYYCCGYKOJQGI-UHFFFAOYSA-N 0 0 206.201 0.825 10 0 BCAERN Cc1nn(C[C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000080015620 538111419 /nfs/dbraw/zinc/11/14/19/538111419.db2.gz VIQYLKYZGBXOIS-LURJTMIESA-N 0 0 203.629 0.257 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@@H](C)C(=O)OC ZINC000103520434 188160138 /nfs/dbraw/zinc/16/01/38/188160138.db2.gz ZWTKKHGUYWBYMX-BDAKNGLRSA-N 0 0 231.292 0.536 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CCCOC1 ZINC000305068114 188162004 /nfs/dbraw/zinc/16/20/04/188162004.db2.gz NAORBYKQQRMKLF-ZJUUUORDSA-N 0 0 229.320 0.936 10 0 BCAERN CN(C)c1ccc(O)c(S(N)(=O)=O)c1 ZINC000095711880 188146201 /nfs/dbraw/zinc/14/62/01/188146201.db2.gz JNHNFLBRDFFBTP-UHFFFAOYSA-N 0 0 216.262 0.106 10 0 BCAERN CC1=CN=C[C@H](NS(C)(=O)=O)[C@H]1OC1CC1 ZINC000095725276 188146930 /nfs/dbraw/zinc/14/69/30/188146930.db2.gz OHORVPHETSMMFY-UWVGGRQHSA-N 0 0 244.316 0.440 10 0 BCAERN CN(C)c1ccc(O)cc1NS(C)(=O)=O ZINC000095711907 188147280 /nfs/dbraw/zinc/14/72/80/188147280.db2.gz FQVYHGBVNCYQAP-UHFFFAOYSA-N 0 0 230.289 0.830 10 0 BCAERN COc1ccc(C(=O)C[NH2+][C@@H](C)C(=O)[O-])cc1 ZINC000098126186 188149039 /nfs/dbraw/zinc/14/90/39/188149039.db2.gz JHWKQUOAUAAIET-QMMMGPOBSA-N 0 0 237.255 0.941 10 0 BCAERN Cc1nc(N)n(Cc2ccccn2)c(=O)c1C ZINC000097673622 188149356 /nfs/dbraw/zinc/14/93/56/188149356.db2.gz VHLPRJLLHXMDCO-UHFFFAOYSA-N 0 0 230.271 0.886 10 0 BCAERN C[C@@H](c1ccncc1)N(C)S(N)(=O)=O ZINC000126521632 353250901 /nfs/dbraw/zinc/25/09/01/353250901.db2.gz UADYMJPSFINPNP-ZETCQYMHSA-N 0 0 215.278 0.278 10 0 BCAERN CC(C)COCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110358441 188176159 /nfs/dbraw/zinc/17/61/59/188176159.db2.gz SCNUUKMIORBLAW-SNVBAGLBSA-N 0 0 242.319 0.301 10 0 BCAERN CC(C)[C@@H]1[NH2+][C@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000020352841 188176554 /nfs/dbraw/zinc/17/65/54/188176554.db2.gz GESXGYCBLIFERX-YUMQZZPRSA-N 0 0 209.249 0.706 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1cc(N)cn1 ZINC000020420489 188176572 /nfs/dbraw/zinc/17/65/72/188176572.db2.gz ZESGKEDCZKMZDF-QMMMGPOBSA-N 0 0 210.281 0.799 10 0 BCAERN Cc1[nH]c(=O)[nH]c1C(=O)c1ccccc1[O-] ZINC000029234641 188181101 /nfs/dbraw/zinc/18/11/01/188181101.db2.gz OJNZOCDJYMWBQS-UHFFFAOYSA-N 0 0 218.212 0.948 10 0 BCAERN N#Cc1cnnc(N2C[C@@H]3CC[C@@H](O)C[C@H]3C2)c1 ZINC000398870770 353294396 /nfs/dbraw/zinc/29/43/96/353294396.db2.gz UUJRLSFPFCWVKZ-SDDRHHMPSA-N 0 0 244.298 0.945 10 0 BCAERN Cc1c[nH]nc1NC(=O)[C@@H]1CSCN1 ZINC000129236649 353315539 /nfs/dbraw/zinc/31/55/39/353315539.db2.gz GKVNOTGUEGLQNF-LURJTMIESA-N 0 0 212.278 0.319 10 0 BCAERN O=S1(=O)CC(NCc2ccccc2F)C1 ZINC000216407922 538115335 /nfs/dbraw/zinc/11/53/35/538115335.db2.gz GKLVHCBPAWUTLF-UHFFFAOYSA-N 0 0 229.276 0.712 10 0 BCAERN CC(C)(C)c1cc(NS(N)(=O)=O)[nH]n1 ZINC000129480722 353319998 /nfs/dbraw/zinc/31/99/98/353319998.db2.gz QDBZJUDCIPQDKR-UHFFFAOYSA-N 0 0 218.282 0.323 10 0 BCAERN COC(=O)C(=O)N1CCC[C@@H]2CCC[C@@H]21 ZINC000165499929 353365419 /nfs/dbraw/zinc/36/54/19/353365419.db2.gz KJHMXICCMGIDRP-IUCAKERBSA-N 0 0 211.261 0.951 10 0 BCAERN O=S1(=O)CC(NCc2c(F)cccc2F)C1 ZINC000309598792 538115591 /nfs/dbraw/zinc/11/55/91/538115591.db2.gz VTBKJQMETBOOMX-UHFFFAOYSA-N 0 0 247.266 0.851 10 0 BCAERN O=C1NCCN[C@H]1c1ncc(Cl)s1 ZINC000223239524 353382312 /nfs/dbraw/zinc/38/23/12/353382312.db2.gz LYGPXAPFCZBHOI-RXMQYKEDSA-N 0 0 217.681 0.557 10 0 BCAERN O=C(c1cnc(Cl)cn1)N1CCCC1=O ZINC000230072714 353419305 /nfs/dbraw/zinc/41/93/05/353419305.db2.gz QRZJWFSPNIKNRR-UHFFFAOYSA-N 0 0 225.635 0.893 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H](OC2COC2)C1 ZINC000165667788 353435051 /nfs/dbraw/zinc/43/50/51/353435051.db2.gz AXVMYZWXKCRYTE-GMSGAONNSA-N 0 0 215.249 0.127 10 0 BCAERN CCc1ncnc(N(C)C[C@@H](O)COC)c1F ZINC000230355335 353489324 /nfs/dbraw/zinc/48/93/24/353489324.db2.gz XKMGHGDDJHYEOM-MRVPVSSYSA-N 0 0 243.282 0.622 10 0 BCAERN CC1CC([N@@H+]2CCO[C@@H](CC(=O)[O-])C2)C1 ZINC000232818263 353579471 /nfs/dbraw/zinc/57/94/71/353579471.db2.gz DARDSAGBRKNEIS-RTBKNWGFSA-N 0 0 213.277 0.960 10 0 BCAERN CS(=O)(=O)NC1(CO)CCCCC1 ZINC000053095948 353555047 /nfs/dbraw/zinc/55/50/47/353555047.db2.gz PWMPPUYKCQFDGA-UHFFFAOYSA-N 0 0 207.295 0.231 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)N(C)C)C1 ZINC000194234699 353633441 /nfs/dbraw/zinc/63/34/41/353633441.db2.gz TVNZLABQIACIKI-VIFPVBQESA-N 0 0 213.281 0.269 10 0 BCAERN Cc1cc(NS(=O)(=O)N(C)C)ccc1N ZINC000036288928 188459702 /nfs/dbraw/zinc/45/97/02/188459702.db2.gz DQLWGYAZVWNZIA-UHFFFAOYSA-N 0 0 229.305 0.796 10 0 BCAERN CCn1c(C)nnc1CN[C@H]1C[C@@H](O)C1(C)C ZINC000577862095 366089720 /nfs/dbraw/zinc/08/97/20/366089720.db2.gz WFHVELZHEGGRTD-VHSXEESVSA-N 0 0 238.335 0.855 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCc2cnn(C)c2)O1 ZINC000178140486 366099135 /nfs/dbraw/zinc/09/91/35/366099135.db2.gz PVEWRFFVNCXZRJ-WCBMZHEXSA-N 0 0 223.276 0.604 10 0 BCAERN CNc1ncnc(-n2nc(C)cc2C)c1N ZINC000040707190 188474467 /nfs/dbraw/zinc/47/44/67/188474467.db2.gz ZZAGZINDOVULEA-UHFFFAOYSA-N 0 0 218.264 0.903 10 0 BCAERN CS(=O)(=O)c1ccc(Br)nn1 ZINC000258355330 324192698 /nfs/dbraw/zinc/19/26/98/324192698.db2.gz VEUSTTOXQLSESA-UHFFFAOYSA-N 0 0 237.078 0.643 10 0 BCAERN Cn1ccc(C(=O)N2CCC(C(N)=O)CC2)c1 ZINC000074949691 188490126 /nfs/dbraw/zinc/49/01/26/188490126.db2.gz CMSUSHLDZGYQOM-UHFFFAOYSA-N 0 0 235.287 0.363 10 0 BCAERN Cc1c[nH]c(=S)nc1-c1cnnn1C ZINC000300985687 363259234 /nfs/dbraw/zinc/25/92/34/363259234.db2.gz SRIUVBXMJLRORL-UHFFFAOYSA-N 0 0 207.262 0.869 10 0 BCAERN CC(=O)Nc1cnc(Cl)cc1C(N)=O ZINC000098179540 188502872 /nfs/dbraw/zinc/50/28/72/188502872.db2.gz FWSRCCKZXDAOJK-UHFFFAOYSA-N 0 0 213.624 0.792 10 0 BCAERN COC[C@H]([NH3+])C(=O)NC[C@H]1CCCC[C@@H]1C ZINC000220171280 353824216 /nfs/dbraw/zinc/82/42/16/353824216.db2.gz MLTPHXSCQMOMST-AXFHLTTASA-N 0 0 228.336 0.903 10 0 BCAERN Ic1cncn2cnnc12 ZINC000095830784 181021886 /nfs/dbraw/zinc/02/18/86/181021886.db2.gz JFEASCXOAYOEFS-UHFFFAOYSA-N 0 0 246.011 0.729 10 0 BCAERN CN(c1cnnn1C)C1CCC(=O)CC1 ZINC000300984234 363260848 /nfs/dbraw/zinc/26/08/48/363260848.db2.gz SJTXXZWIUDQUEY-UHFFFAOYSA-N 0 0 208.265 0.763 10 0 BCAERN CCCNC(=S)N1CCN(C)C[C@@H]1C ZINC000233095231 353795419 /nfs/dbraw/zinc/79/54/19/353795419.db2.gz RUMIHIFJLTUNMC-VIFPVBQESA-N 0 0 215.366 0.907 10 0 BCAERN CCOC(=O)[C@H](C)[C@H](C)NC(=O)[C@H](C)COC ZINC000248444854 353850257 /nfs/dbraw/zinc/85/02/57/353850257.db2.gz GDMAUHGRDCWDHL-BBBLOLIVSA-N 0 0 245.319 0.973 10 0 BCAERN CC(C)[C@H](C)NC(=O)Nc1nccn(C)c1=O ZINC000182726565 188527011 /nfs/dbraw/zinc/52/70/11/188527011.db2.gz SZSNBSVQHNNOAC-QMMMGPOBSA-N 0 0 238.291 0.946 10 0 BCAERN N#CNC(=N)CCSCc1nc[nH]n1 ZINC000027896742 181053652 /nfs/dbraw/zinc/05/36/52/181053652.db2.gz BPTVGALSESLEMY-UHFFFAOYSA-N 0 0 210.266 0.476 10 0 BCAERN N#CN1CC[C@H](NC(=O)Cc2ccccc2)C1 ZINC000090568989 181053669 /nfs/dbraw/zinc/05/36/69/181053669.db2.gz WVMVLULZYCZUEL-LBPRGKRZSA-N 0 0 229.283 0.901 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N1CCC(O)CC1 ZINC000343949540 354069368 /nfs/dbraw/zinc/06/93/68/354069368.db2.gz JEZKJMMXVDUBIX-WPRPVWTQSA-N 0 0 228.292 0.330 10 0 BCAERN C[C@@H]1CCN(C(=O)NCC2(O)CCOCC2)C1 ZINC000335919523 133995830 /nfs/dbraw/zinc/99/58/30/133995830.db2.gz WRXBSWRXPUDFSM-SNVBAGLBSA-N 0 0 242.319 0.579 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)NCC2CC2)C1 ZINC000334572013 354100977 /nfs/dbraw/zinc/10/09/77/354100977.db2.gz GWBIMABWYYHIAL-PSASIEDQSA-N 0 0 212.293 0.809 10 0 BCAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC[C@@H]1C ZINC000301020522 363337160 /nfs/dbraw/zinc/33/71/60/363337160.db2.gz NKTCBZKJPPZIDK-OYNCUSHFSA-N 0 0 201.266 0.851 10 0 BCAERN O=C(NC1CC(CO)C1)[C@]12CCC[C@H]1OCC2 ZINC000630087601 363371038 /nfs/dbraw/zinc/37/10/38/363371038.db2.gz MMAKEODPQZRBIX-KMFOADKKSA-N 0 0 239.315 0.833 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2cc(C)n(C)n2)C1 ZINC000344702036 354352043 /nfs/dbraw/zinc/35/20/43/354352043.db2.gz FIFPDEUTTZFHJF-RYUDHWBXSA-N 0 0 239.319 0.310 10 0 BCAERN CO[C@H]1C[C@@H](CO)[N@H+](CCOCC2CC2)C1 ZINC000344704645 354352937 /nfs/dbraw/zinc/35/29/37/354352937.db2.gz IKQRVIUOLOPZOC-RYUDHWBXSA-N 0 0 229.320 0.495 10 0 BCAERN Cn1cc([C@@H](NN)c2cscn2)cn1 ZINC000229645725 354387124 /nfs/dbraw/zinc/38/71/24/354387124.db2.gz DLAANJMIUHBPQX-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000334749552 354474736 /nfs/dbraw/zinc/47/47/36/354474736.db2.gz JNTNFDSIFUCJKE-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345470677 354663594 /nfs/dbraw/zinc/66/35/94/354663594.db2.gz JWVULZNZSWWWRL-VPOLOUISSA-N 0 0 243.303 0.020 10 0 BCAERN CCc1nnc(CN(C)[C@@H](CC)CO)n1C ZINC000345888717 354798454 /nfs/dbraw/zinc/79/84/54/354798454.db2.gz PTSHZGMLASTZLZ-VIFPVBQESA-N 0 0 226.324 0.580 10 0 BCAERN COC(=O)[C@@H](NCC1(O)CCC1)C1CC1 ZINC000234542936 363423805 /nfs/dbraw/zinc/42/38/05/363423805.db2.gz RAXUSDVXRDXLTL-VIFPVBQESA-N 0 0 213.277 0.443 10 0 BCAERN Cc1conc1C(=O)N1CC[C@H](CCO)C1 ZINC000631988190 363435862 /nfs/dbraw/zinc/43/58/62/363435862.db2.gz ZZIRKHNUHLJZLP-SECBINFHSA-N 0 0 224.260 0.828 10 0 BCAERN NS(=O)(=O)c1ccc(Cl)c(CO)c1 ZINC000084152259 355304881 /nfs/dbraw/zinc/30/48/81/355304881.db2.gz REZXPRUTDWPELR-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN NC(=[NH2+])NC[C@H](Cc1ccccc1)C(=O)[O-] ZINC000028235959 181189423 /nfs/dbraw/zinc/18/94/23/181189423.db2.gz OKHANULJVRAQCF-VIFPVBQESA-N 0 0 221.260 0.413 10 0 BCAERN NC(=[NH2+])NCCc1ccc(C(=O)[O-])cc1 ZINC000003597281 181189772 /nfs/dbraw/zinc/18/97/72/181189772.db2.gz NYEQPPGHJFJEQG-UHFFFAOYSA-N 0 0 207.233 0.410 10 0 BCAERN OCC[C@@H](NO)c1ccc(O)c(F)c1 ZINC000308370864 355385321 /nfs/dbraw/zinc/38/53/21/355385321.db2.gz YULHUCQQLITZSW-MRVPVSSYSA-N 0 0 201.197 0.934 10 0 BCAERN NOCc1nc([C@@H]2CSCCO2)no1 ZINC000219180191 355425733 /nfs/dbraw/zinc/42/57/33/355425733.db2.gz BVZTYLHAAHSZHR-YFKPBYRVSA-N 0 0 217.250 0.264 10 0 BCAERN C[C@@H](N[C@@H]1CCOC1=O)C(=O)Nc1ccccc1 ZINC000040177285 355398674 /nfs/dbraw/zinc/39/86/74/355398674.db2.gz VDOWIOFIZVZVDD-MWLCHTKSSA-N 0 0 248.282 0.919 10 0 BCAERN NC(=[NH2+])c1ccc([C@@H]([NH3+])P(=O)([O-])[O-])cc1 ZINC000096927716 181195293 /nfs/dbraw/zinc/19/52/93/181195293.db2.gz FMFJDMQBKYAGQW-QMMMGPOBSA-N 0 0 229.176 0.106 10 0 BCAERN Cc1oncc1CN1C[C@H](F)C[C@@H]1CO ZINC000335835261 355562288 /nfs/dbraw/zinc/56/22/88/355562288.db2.gz RGOZSGXFKATZES-NXEZZACHSA-N 0 0 214.240 0.888 10 0 BCAERN C[C@@H]1COCCN1C(=O)[C@@H]1CCNCC1(F)F ZINC000335866874 355631750 /nfs/dbraw/zinc/63/17/50/355631750.db2.gz MZSBQCRMDKETOP-BDAKNGLRSA-N 0 0 248.273 0.479 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cncs1 ZINC000350324761 355678772 /nfs/dbraw/zinc/67/87/72/355678772.db2.gz XPUFBWVOWWEBNS-HTQZYQBOSA-N 0 0 214.290 0.071 10 0 BCAERN C[C@@H]1OCC[C@H]1c1nc(N)nc(=S)[nH]1 ZINC000137325918 355771111 /nfs/dbraw/zinc/77/11/11/355771111.db2.gz VOSAYSUKSDUHLA-CRCLSJGQSA-N 0 0 212.278 0.635 10 0 BCAERN C[C@]([NH3+])(Cc1ccc(O)c(F)c1)C(=O)[O-] ZINC000034579325 355847065 /nfs/dbraw/zinc/84/70/65/355847065.db2.gz STUMEFJLAPRRME-JTQLQIEISA-N 0 0 213.208 0.876 10 0 BCAERN CC(C)(C)NC(=O)CNc1ncns1 ZINC000168523555 355877345 /nfs/dbraw/zinc/87/73/45/355877345.db2.gz GQTXJMXYFCRMOH-UHFFFAOYSA-N 0 0 214.294 0.865 10 0 BCAERN COC(=O)c1cn(Cc2cccnc2C)nn1 ZINC000383997737 355865090 /nfs/dbraw/zinc/86/50/90/355865090.db2.gz GVUUAVZFNSCVFI-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN CC(=O)NC1CCN([C@@H](C)C(C)=O)CC1 ZINC000160300148 355866200 /nfs/dbraw/zinc/86/62/00/355866200.db2.gz OXILWPGCSNTXSI-QMMMGPOBSA-N 0 0 212.293 0.564 10 0 BCAERN NC(=O)C1CCN(C(=O)c2cocn2)CC1 ZINC000074695430 181216150 /nfs/dbraw/zinc/21/61/50/181216150.db2.gz HHFGEYHLCMXIHL-UHFFFAOYSA-N 0 0 223.232 0.012 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1ccc(C#N)nn1 ZINC000399310830 355931382 /nfs/dbraw/zinc/93/13/82/355931382.db2.gz BREGDOUPMNITOG-WCBMZHEXSA-N 0 0 218.260 0.698 10 0 BCAERN N[C@H](CO)c1noc(-c2ccsc2)n1 ZINC000129697454 355883090 /nfs/dbraw/zinc/88/30/90/355883090.db2.gz OIHVPXIPABQBPP-ZCFIWIBFSA-N 0 0 211.246 0.790 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCC[C@@]1(C)CO)C(N)=O ZINC000389281980 355948651 /nfs/dbraw/zinc/94/86/51/355948651.db2.gz SGKHNDRKLHNAMP-XKSSXDPKSA-N 0 0 200.282 0.001 10 0 BCAERN CCCCN(C(=O)[C@@H](N)CC(N)=O)[C@@H](C)CC ZINC000037809961 168754913 /nfs/dbraw/zinc/75/49/13/168754913.db2.gz XVJHZGAMZPGXTO-UWVGGRQHSA-N 0 0 243.351 0.616 10 0 BCAERN NC(=O)CNC1=NC2(CS1)CCCCC2 ZINC000053097525 181234844 /nfs/dbraw/zinc/23/48/44/181234844.db2.gz DOYGZMTVKRREGJ-UHFFFAOYSA-N 0 0 227.333 0.867 10 0 BCAERN NC(=O)C[NH2+]CCc1ccc2c(c1)OCCO2 ZINC000020048356 181235600 /nfs/dbraw/zinc/23/56/00/181235600.db2.gz QKPRLNVKRALYQG-UHFFFAOYSA-N 0 0 236.271 0.075 10 0 BCAERN NC(=O)CNc1ccc2ncccc2c1N ZINC000037377487 181236875 /nfs/dbraw/zinc/23/68/75/181236875.db2.gz AEALHJBYKZTNAM-UHFFFAOYSA-N 0 0 216.244 0.714 10 0 BCAERN NC(=O)CNc1cccc(Cl)c1C(N)=S ZINC000052903769 181236889 /nfs/dbraw/zinc/23/68/89/181236889.db2.gz KZKDEYPICAOHLC-UHFFFAOYSA-N 0 0 243.719 0.871 10 0 BCAERN NC(=O)CN[C@H](CO)c1ccc(Cl)cc1 ZINC000273154859 181237363 /nfs/dbraw/zinc/23/73/63/181237363.db2.gz XYVGDQKGJCUBIF-SECBINFHSA-N 0 0 228.679 0.448 10 0 BCAERN NC(=O)COc1cccc(N[C@H]2CCOC2)c1 ZINC000109430365 181239074 /nfs/dbraw/zinc/23/90/74/181239074.db2.gz JNPKABQWJOKBFX-JTQLQIEISA-N 0 0 236.271 0.752 10 0 BCAERN NC(=O)CCNC(=O)c1ccc(N)cc1Cl ZINC000036746683 181225383 /nfs/dbraw/zinc/22/53/83/181225383.db2.gz ZSNCKJPGYSGZCT-UHFFFAOYSA-N 0 0 241.678 0.527 10 0 BCAERN NC(=O)CCOc1cc2c(cc1CO)OCO2 ZINC000042876230 181226198 /nfs/dbraw/zinc/22/61/98/181226198.db2.gz AJUPJBGJFZIDOG-UHFFFAOYSA-N 0 0 239.227 0.162 10 0 BCAERN NC(=O)CCNc1cc2c(cc1N)CCC(=O)N2 ZINC000036747094 181227074 /nfs/dbraw/zinc/22/70/74/181227074.db2.gz NILIEDQIZIRGKI-UHFFFAOYSA-N 0 0 248.286 0.441 10 0 BCAERN NC(=O)C[C@@H]1OCCN(Cc2ccccc2)C1=O ZINC000095952791 181243486 /nfs/dbraw/zinc/24/34/86/181243486.db2.gz HOMBLYSTMQIKEL-NSHDSACASA-N 0 0 248.282 0.289 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1c(F)cccc1F ZINC000037626053 181245357 /nfs/dbraw/zinc/24/53/57/181245357.db2.gz IVMWNEIJWWVKFP-ZETCQYMHSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)Cc1cnc(Br)s1 ZINC000095830408 181247200 /nfs/dbraw/zinc/24/72/00/181247200.db2.gz KURQPMMNTFTJSO-UHFFFAOYSA-N 0 0 221.079 0.933 10 0 BCAERN NC(=O)Cc1nc(N)c2ccccc2n1 ZINC000075602431 181247545 /nfs/dbraw/zinc/24/75/45/181247545.db2.gz ZXUGIFJJRKNETK-UHFFFAOYSA-N 0 0 202.217 0.240 10 0 BCAERN NC(=O)Cn1ccc2ncnc(Cl)c21 ZINC000090586227 181248327 /nfs/dbraw/zinc/24/83/27/181248327.db2.gz GUZDXYWZPQOCGF-UHFFFAOYSA-N 0 0 210.624 0.570 10 0 BCAERN NC(=O)Cn1cc(N[C@@H]2CCSC2)cn1 ZINC000036998395 181248799 /nfs/dbraw/zinc/24/87/99/181248799.db2.gz KSGFGXCGBJVFCC-SSDOTTSWSA-N 0 0 226.305 0.286 10 0 BCAERN NC(=O)NC(=O)COc1cccc2c1NCCC2 ZINC000019965302 181255379 /nfs/dbraw/zinc/25/53/79/181255379.db2.gz ZRVDCSHOFXOERJ-UHFFFAOYSA-N 0 0 249.270 0.618 10 0 BCAERN CC[C@H](C)CCNC(=O)[C@H]1CNC(=O)C1 ZINC000617636017 356222036 /nfs/dbraw/zinc/22/20/36/356222036.db2.gz XUHFVIUPKOQTGK-DTWKUNHWSA-N 0 0 212.293 0.675 10 0 BCAERN CC[C@H](C)CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000617636018 356222439 /nfs/dbraw/zinc/22/24/39/356222439.db2.gz XUHFVIUPKOQTGK-IUCAKERBSA-N 0 0 212.293 0.675 10 0 BCAERN CC[C@@H](C)CCNC(=O)[C@H]1CNC(=O)C1 ZINC000617636019 356222470 /nfs/dbraw/zinc/22/24/70/356222470.db2.gz XUHFVIUPKOQTGK-RKDXNWHRSA-N 0 0 212.293 0.675 10 0 BCAERN NC(=O)[C@@H](N)c1cc2c(c(Cl)c1)OCO2 ZINC000037460150 181265398 /nfs/dbraw/zinc/26/53/98/181265398.db2.gz ARBDBLQXKWBIIR-ZETCQYMHSA-N 0 0 228.635 0.554 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCSC[C@@H]2CO)C1 ZINC000336126547 134093150 /nfs/dbraw/zinc/09/31/50/134093150.db2.gz NKQJPTXOWYXMBZ-UWVGGRQHSA-N 0 0 244.360 0.858 10 0 BCAERN NC(=O)[C@@H](O)c1ccccc1Br ZINC000032224706 181266736 /nfs/dbraw/zinc/26/67/36/181266736.db2.gz XAYZXQZIAWRUEB-ZETCQYMHSA-N 0 0 230.061 0.968 10 0 BCAERN C[C@H](CNC(=O)NCCCF)N1CCOCC1 ZINC000137072568 491089940 /nfs/dbraw/zinc/08/99/40/491089940.db2.gz ZDHDNGLDHARQNJ-SNVBAGLBSA-N 0 0 247.314 0.366 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)C[C@H]1C=CCC1 ZINC000091785941 181272634 /nfs/dbraw/zinc/27/26/34/181272634.db2.gz JHDFNHZWHFDMSW-UWVGGRQHSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@@]1(NC=O)CCc2ccccc21 ZINC000026488348 181275766 /nfs/dbraw/zinc/27/57/66/181275766.db2.gz PAWQKARGVIYDRF-LLVKDONJSA-N 0 0 204.229 0.059 10 0 BCAERN Cn1nnnc1Sc1nsnc1Cl ZINC000035232216 356422975 /nfs/dbraw/zinc/42/29/75/356422975.db2.gz HPLKJMGYFLFPTM-UHFFFAOYSA-N 0 0 234.697 0.866 10 0 BCAERN Clc1nsnc1NCCN1CCOCC1 ZINC000035232203 356423054 /nfs/dbraw/zinc/42/30/54/356423054.db2.gz ZNFXCLUNAAXUMX-UHFFFAOYSA-N 0 0 248.739 0.936 10 0 BCAERN CCOC(=O)C[C@@H](NC(=O)C1CC1)C(C)=O ZINC000223484230 356460192 /nfs/dbraw/zinc/46/01/92/356460192.db2.gz PKSFTZQUOSRWTL-SECBINFHSA-N 0 0 227.260 0.423 10 0 BCAERN CS[C@H](C)CC(=O)N[C@@H]1C[C@H]1CO ZINC000379356222 356444942 /nfs/dbraw/zinc/44/49/42/356444942.db2.gz NKOFVNBEALDVKN-GJMOJQLCSA-N 0 0 203.307 0.625 10 0 BCAERN CCn1ncc(NCCO)c(Cl)c1=O ZINC000167820780 356445292 /nfs/dbraw/zinc/44/52/92/356445292.db2.gz ABNSYIJRHPSYJN-UHFFFAOYSA-N 0 0 217.656 0.321 10 0 BCAERN NC(=O)[C@H](N)c1cc(F)c(F)c(F)c1 ZINC000062712279 181277228 /nfs/dbraw/zinc/27/72/28/181277228.db2.gz RTNBPFFKZXVZBE-SSDOTTSWSA-N 0 0 204.151 0.589 10 0 BCAERN NC(=O)[C@H](N)c1c(F)cccc1Cl ZINC000037460223 181277452 /nfs/dbraw/zinc/27/74/52/181277452.db2.gz CZVAMSWDZMHISZ-SSDOTTSWSA-N 0 0 202.616 0.964 10 0 BCAERN NC(=O)[C@H](NCC(F)(F)F)[C@@H]1CCOC1 ZINC000037971393 181278801 /nfs/dbraw/zinc/27/88/01/181278801.db2.gz AIXRYBQAXQMNSR-PHDIDXHHSA-N 0 0 226.198 0.029 10 0 BCAERN N[C@H](CO)c1noc([C@H]2CCSC2)n1 ZINC000129741501 356473478 /nfs/dbraw/zinc/47/34/78/356473478.db2.gz MMTYHTHLSOOCDO-NTSWFWBYSA-N 0 0 215.278 0.282 10 0 BCAERN NC(=O)[C@H](SC[C@@H](O)CO)c1ccccc1 ZINC000177420118 181278072 /nfs/dbraw/zinc/27/80/72/181278072.db2.gz AOQDJWOEGCZELA-VHSXEESVSA-N 0 0 241.312 0.299 10 0 BCAERN NC(=O)[C@H](O)c1cc(Cl)ccc1F ZINC000077297668 181278434 /nfs/dbraw/zinc/27/84/34/181278434.db2.gz XHCXCWJBTAAADG-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN NC(=O)[C@H]1CCCN1c1cc(N)cc(F)c1 ZINC000037666644 181281762 /nfs/dbraw/zinc/28/17/62/181281762.db2.gz OFNAYXKXNWKGQF-SNVBAGLBSA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@H]1CCC[C@H]1Nc1ncccn1 ZINC000301633386 181281887 /nfs/dbraw/zinc/28/18/87/181281887.db2.gz DIVXJSOFXJKEII-JGVFFNPUSA-N 0 0 206.249 0.543 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)c1sccc1N ZINC000040301985 181281939 /nfs/dbraw/zinc/28/19/39/181281939.db2.gz XSKZQNSMKXCIBQ-SSDOTTSWSA-N 0 0 239.300 0.420 10 0 BCAERN NC(=O)[C@H]1CCCN1c1cc(F)ccc1N ZINC000052119004 181282000 /nfs/dbraw/zinc/28/20/00/181282000.db2.gz UPUJILFOHXKRQY-SECBINFHSA-N 0 0 223.251 0.862 10 0 BCAERN COCCOCc1noc(C[C@H](O)C(C)C)n1 ZINC000350143890 366256638 /nfs/dbraw/zinc/25/66/38/366256638.db2.gz PZOZAPIPBXTYRC-VIFPVBQESA-N 0 0 244.291 0.792 10 0 BCAERN CCC(=O)N1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000173813016 535317520 /nfs/dbraw/zinc/31/75/20/535317520.db2.gz ZXGTWEOANPKCBK-QWRGUYRKSA-N 0 0 226.320 0.576 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC(=O)N1 ZINC000387075221 363491818 /nfs/dbraw/zinc/49/18/18/363491818.db2.gz XVBCJDHWUXELHD-DOLQZWNJSA-N 0 0 222.288 0.379 10 0 BCAERN CO[C@@H]1CCC[C@H]1OC(=O)[C@H]1COCCN1C ZINC000252512018 363493287 /nfs/dbraw/zinc/49/32/87/363493287.db2.gz LMYIYXHTJKSFGO-GMTAPVOTSA-N 0 0 243.303 0.428 10 0 BCAERN CC(C)(NC(=O)C1CCC1)C(N)=S ZINC000040349943 356648712 /nfs/dbraw/zinc/64/87/12/356648712.db2.gz LUIILPZWFRMFPU-UHFFFAOYSA-N 0 0 200.307 0.967 10 0 BCAERN CON(C)C(=O)C[C@@H](N)C(F)(F)F ZINC000675050940 538473256 /nfs/dbraw/zinc/47/32/56/538473256.db2.gz CIXQVFXFXIUMTD-SCSAIBSYSA-N 0 0 200.160 0.286 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1CC[C@H](C(N)=O)CN1 ZINC000675051085 538473511 /nfs/dbraw/zinc/47/35/11/538473511.db2.gz KJVHDRWQMRQMJP-JGVFFNPUSA-N 0 0 228.292 0.182 10 0 BCAERN CC[NH+]1CCC(CC(=O)[O-])(ONC)CC1 ZINC000675055521 538475696 /nfs/dbraw/zinc/47/56/96/538475696.db2.gz UXLNXGDDMFJDOE-UHFFFAOYSA-N 0 0 216.281 0.467 10 0 BCAERN CC(C)(C)OC(=O)C[C@]1(ON)CCOC1 ZINC000675055852 538476389 /nfs/dbraw/zinc/47/63/89/538476389.db2.gz ZVPULQWHGQGWOC-SNVBAGLBSA-N 0 0 217.265 0.768 10 0 BCAERN CC1CC(NS(=O)(=O)c2cc[nH]n2)C1 ZINC000223519259 356641027 /nfs/dbraw/zinc/64/10/27/356641027.db2.gz HHRXQDQSHPFCLQ-UHFFFAOYSA-N 0 0 215.278 0.487 10 0 BCAERN O=S(=O)(NC1CC=CC1)c1cc[nH]n1 ZINC000223520031 356642349 /nfs/dbraw/zinc/64/23/49/356642349.db2.gz BJSMWKOKGBJVGA-UHFFFAOYSA-N 0 0 213.262 0.407 10 0 BCAERN OCCCCCn1cc(COCCCO)nn1 ZINC000675056173 538477653 /nfs/dbraw/zinc/47/76/53/538477653.db2.gz KYBXHBBFFSKODI-UHFFFAOYSA-N 0 0 243.307 0.340 10 0 BCAERN Brc1n[nH]c2c3ncnc-3ncn12 ZINC000675067991 538495891 /nfs/dbraw/zinc/49/58/91/538495891.db2.gz PSVVBHHFFQCFKK-UHFFFAOYSA-N 0 0 239.036 0.763 10 0 BCAERN CC(C)n1cc(O[C@@H]2COC[C@@H]2O)cn1 ZINC000675060962 538486906 /nfs/dbraw/zinc/48/69/06/538486906.db2.gz SOVIZTBNJBCTMH-VHSXEESVSA-N 0 0 212.249 0.603 10 0 BCAERN Cc1ccoc1C(=O)N[C@H](C)C(N)=S ZINC000040351869 356651860 /nfs/dbraw/zinc/65/18/60/356651860.db2.gz FWSIIDWHUKQVQU-ZCFIWIBFSA-N 0 0 212.274 0.992 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]12 ZINC000675068520 538496983 /nfs/dbraw/zinc/49/69/83/538496983.db2.gz BIRDAECCBDABLF-AATLWQCWSA-N 0 0 241.287 0.073 10 0 BCAERN N[S@](=O)C[C@H]1CC[C@H](C(F)(F)F)O1 ZINC000675067181 538493339 /nfs/dbraw/zinc/49/33/39/538493339.db2.gz BGWOETJEQUQLEB-FFAXWDADSA-N 0 0 217.212 0.719 10 0 BCAERN CCOC(=O)CCn1cc(C=O)c(C)n1 ZINC000675067920 538495709 /nfs/dbraw/zinc/49/57/09/538495709.db2.gz MIVRPJYGVMIFRW-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN CCS(=O)(=O)CCCn1ccc(N)n1 ZINC000083441856 538500217 /nfs/dbraw/zinc/50/02/17/538500217.db2.gz KMOGLJOTDZZJPD-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN CC[C@H](C(N)=S)N1C(=O)CCC1=O ZINC000040365168 356672533 /nfs/dbraw/zinc/67/25/33/356672533.db2.gz DZYMCGABKFGYJX-RXMQYKEDSA-N 0 0 200.263 0.200 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000323992042 356673284 /nfs/dbraw/zinc/67/32/84/356673284.db2.gz KPBUURAZDQOGLC-ONGXEEELSA-N 0 0 224.304 0.673 10 0 BCAERN CC(C)(C)OC(=O)N1CC(C[S@@](N)=O)C1 ZINC000675072093 538502511 /nfs/dbraw/zinc/50/25/11/538502511.db2.gz XLZGVFQCLFQPTG-HNNXBMFYSA-N 0 0 234.321 0.476 10 0 BCAERN CCOC1(C[S@@](N)=O)CCOCC1 ZINC000675071568 538502719 /nfs/dbraw/zinc/50/27/19/538502719.db2.gz NMBRUKODAIFEHG-ZDUSSCGKSA-N 0 0 207.295 0.195 10 0 BCAERN N[S@](=O)[C@H]([C@@H]1CCCO1)C(F)(F)F ZINC000675072110 538502766 /nfs/dbraw/zinc/50/27/66/538502766.db2.gz XXMDTNYKCBFAAA-IIZBZNGZSA-N 0 0 217.212 0.719 10 0 BCAERN CC(C)O[C@@]1(C[S@](N)=O)CCOC1 ZINC000675071328 538502771 /nfs/dbraw/zinc/50/27/71/538502771.db2.gz JUWWOWUVYJEZBG-ISVAXAHUSA-N 0 0 207.295 0.193 10 0 BCAERN CC(C)O[C@]1(C[S@](N)=O)CCOC1 ZINC000675071327 538502871 /nfs/dbraw/zinc/50/28/71/538502871.db2.gz JUWWOWUVYJEZBG-AMIZOPFISA-N 0 0 207.295 0.193 10 0 BCAERN C[C@H](O)c1cn(Cc2csc(N)n2)nn1 ZINC000675073032 538504432 /nfs/dbraw/zinc/50/44/32/538504432.db2.gz JYOJDPIFJXNRAM-YFKPBYRVSA-N 0 0 225.277 0.418 10 0 BCAERN CC(=O)c1cn(Cc2csc(N)n2)nn1 ZINC000675074043 538507006 /nfs/dbraw/zinc/50/70/06/538507006.db2.gz WSTNOCQXZHBSPV-UHFFFAOYSA-N 0 0 223.261 0.568 10 0 BCAERN COC(=O)C(=O)NCC[C@@H]1CCC(C)(C)CO1 ZINC000675074837 538508016 /nfs/dbraw/zinc/50/80/16/538508016.db2.gz BOZXHNPCWUINKK-VIFPVBQESA-N 0 0 243.303 0.871 10 0 BCAERN COC(=O)C(=O)NCCn1ccnc1C(C)C ZINC000675075242 538508837 /nfs/dbraw/zinc/50/88/37/538508837.db2.gz IXPKAPAXLZSRST-UHFFFAOYSA-N 0 0 239.275 0.296 10 0 BCAERN CC(C)(C)OC(=O)NCC[C@H]([NH3+])CC(=O)[O-] ZINC000675078660 538516399 /nfs/dbraw/zinc/51/63/99/538516399.db2.gz IBMGRMWVPBUMHQ-ZETCQYMHSA-N 0 0 232.280 0.703 10 0 BCAERN C[C@H](O)Cn1c2cc(N)ccc2oc1=O ZINC000083676778 538516740 /nfs/dbraw/zinc/51/67/40/538516740.db2.gz JNMCWNYBKDENAU-LURJTMIESA-N 0 0 208.217 0.558 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2cncn2)C1 ZINC000086626845 538558069 /nfs/dbraw/zinc/55/80/69/538558069.db2.gz YNVCJQVVCGOPLV-IONNQARKSA-N 0 0 210.237 0.046 10 0 BCAERN OCC1CN(c2ncc(F)cc2F)C1 ZINC000160382542 356698566 /nfs/dbraw/zinc/69/85/66/356698566.db2.gz QSFXRBUSQKDZNC-UHFFFAOYSA-N 0 0 200.188 0.788 10 0 BCAERN NS(=O)(=O)[C@@H]1CCCc2cccnc21 ZINC000086737889 538558798 /nfs/dbraw/zinc/55/87/98/538558798.db2.gz MDYKPMBGTRCVDZ-MRVPVSSYSA-N 0 0 212.274 0.748 10 0 BCAERN NS(=O)(=O)Cc1cnc(Cl)s1 ZINC000086777788 538559922 /nfs/dbraw/zinc/55/99/22/538559922.db2.gz YCZQAZLKQATVNX-UHFFFAOYSA-N 0 0 212.683 0.585 10 0 BCAERN NS(=O)(=O)[C@@H]1CCOC2(CCCC2)C1 ZINC000086904940 538561762 /nfs/dbraw/zinc/56/17/62/538561762.db2.gz ITSHPCZIPYHKTJ-MRVPVSSYSA-N 0 0 219.306 0.767 10 0 BCAERN COC(=O)[C@@H]1C(=O)C(C)(C)OC1(C)C ZINC000086926999 538561964 /nfs/dbraw/zinc/56/19/64/538561964.db2.gz YAKXRLBJQZUQNH-LURJTMIESA-N 0 0 200.234 0.932 10 0 BCAERN CC1(C)C[C@@H](S(N)(=O)=O)C(C)(C)O1 ZINC000086928483 538562151 /nfs/dbraw/zinc/56/21/51/538562151.db2.gz UAFFVUZIOFYGMJ-ZCFIWIBFSA-N 0 0 207.295 0.621 10 0 BCAERN C[C@@H](CO)NC1=NS(=O)(=O)c2ccccc21 ZINC000035200094 356703866 /nfs/dbraw/zinc/70/38/66/356703866.db2.gz NAGHOYOGUIRFBO-ZETCQYMHSA-N 0 0 240.284 0.106 10 0 BCAERN Cc1ccn([C@H]2CC[C@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627181 538557003 /nfs/dbraw/zinc/55/70/03/538557003.db2.gz HCDHUBZMBJKFCE-WCBMZHEXSA-N 0 0 209.249 0.699 10 0 BCAERN Nc1ncn(Cc2ccncc2Cl)n1 ZINC000084085182 538526593 /nfs/dbraw/zinc/52/65/93/538526593.db2.gz NZPJPNFVGVVCLS-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN CCOC(=O)c1cnc([C@@H](C)OC)[nH]c1=O ZINC000086590561 538557821 /nfs/dbraw/zinc/55/78/21/538557821.db2.gz QQOMAEHKAXCABO-ZCFIWIBFSA-N 0 0 226.232 0.654 10 0 BCAERN CCc1cc(CS(N)(=O)=O)n(CC)n1 ZINC000084245275 538528694 /nfs/dbraw/zinc/52/86/94/538528694.db2.gz DMPGBRKIWRSKSR-UHFFFAOYSA-N 0 0 217.294 0.254 10 0 BCAERN Nc1ccc2ncn(CCF)c(=O)c2c1 ZINC000087775422 538569475 /nfs/dbraw/zinc/56/94/75/538569475.db2.gz SVYYWSLXZOVLKY-UHFFFAOYSA-N 0 0 207.208 0.948 10 0 BCAERN C[C@@H](C(=O)NC[C@@H](O)CO)C(C)(C)C ZINC000222444513 538576556 /nfs/dbraw/zinc/57/65/56/538576556.db2.gz IVWIZTZOWWOLDN-JGVFFNPUSA-N 0 0 203.282 0.138 10 0 BCAERN Cn1cncc1CCCn1cnc(N)n1 ZINC000314859315 538593843 /nfs/dbraw/zinc/59/38/43/538593843.db2.gz JFSRUKSEGVYLAQ-UHFFFAOYSA-N 0 0 206.253 0.227 10 0 BCAERN Nc1cn(CC[C@H]2CCCO2)ccc1=O ZINC000133161826 538602267 /nfs/dbraw/zinc/60/22/67/538602267.db2.gz MQNLDTXVFUODCA-SECBINFHSA-N 0 0 208.261 1.000 10 0 BCAERN COC(=O)[C@@H]1OC12C[C@H](C)O[C@@H](C)C2 ZINC000133766196 538602648 /nfs/dbraw/zinc/60/26/48/538602648.db2.gz LMEFJPCABUDOKD-FXQIFTODSA-N 0 0 200.234 0.884 10 0 BCAERN Nc1cn(Cc2ccncc2)ccc1=O ZINC000133166662 538603485 /nfs/dbraw/zinc/60/34/85/538603485.db2.gz NBFWLQJUQSWWGH-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN Nc1cn(Cc2nccs2)ccc1=O ZINC000133158726 538604003 /nfs/dbraw/zinc/60/40/03/538604003.db2.gz FYCBTOAYQBNJDS-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN NS(=O)(=O)C[C@@H]1CCOc2ccccc21 ZINC000133935962 538607253 /nfs/dbraw/zinc/60/72/53/538607253.db2.gz NKDDFGCARPKGKN-QMMMGPOBSA-N 0 0 227.285 0.841 10 0 BCAERN COc1ncccc1Cn1ccc(N)n1 ZINC000087415023 538566289 /nfs/dbraw/zinc/56/62/89/538566289.db2.gz YVJCSYLZAPFNLQ-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000324124964 356743946 /nfs/dbraw/zinc/74/39/46/356743946.db2.gz HIRWKTDHZOZLGM-IUCAKERBSA-N 0 0 210.277 0.427 10 0 BCAERN CCOCCC(=O)C1=C(O)CCOC1 ZINC000135123425 538617559 /nfs/dbraw/zinc/61/75/59/538617559.db2.gz XJKXPFGPGVRPPP-MRVPVSSYSA-N 0 0 200.234 0.588 10 0 BCAERN NC(=O)c1cc(N)ccc1N[C@@H]1CCCNC1=O ZINC000050393036 181289632 /nfs/dbraw/zinc/28/96/32/181289632.db2.gz UKMMUJKQGIGHTG-SNVBAGLBSA-N 0 0 248.286 0.058 10 0 BCAERN CNC(=S)N1CCO[C@H]2CCC[C@H]21 ZINC000053534717 357033521 /nfs/dbraw/zinc/03/35/21/357033521.db2.gz TWJPPTHFTXFYKW-SFYZADRCSA-N 0 0 200.307 0.744 10 0 BCAERN COC(=O)NCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130993871 325107152 /nfs/dbraw/zinc/10/71/52/325107152.db2.gz SJXBBXAUXVVPDL-IUCAKERBSA-N 0 0 244.291 0.368 10 0 BCAERN CCN1C[C@@H]([NH2+]C[C@H](O)C(C)(C)C)CC1=O ZINC000391649076 357132656 /nfs/dbraw/zinc/13/26/56/357132656.db2.gz WANFFSHSZNGWPC-UWVGGRQHSA-N 0 0 228.336 0.604 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cn[nH]c1 ZINC000040445257 357139458 /nfs/dbraw/zinc/13/94/58/357139458.db2.gz YIHNIGLKYKPTCP-IUCAKERBSA-N 0 0 209.249 0.443 10 0 BCAERN C[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1CC[NH2+]C1 ZINC000160630625 357141142 /nfs/dbraw/zinc/14/11/42/357141142.db2.gz KZRAEUURIZWBII-NTSWFWBYSA-N 0 0 210.199 0.663 10 0 BCAERN COc1ccc(O)c(NS(N)(=O)=O)c1 ZINC000223896162 357151621 /nfs/dbraw/zinc/15/16/21/357151621.db2.gz FQTZRORBBYXUHA-UHFFFAOYSA-N 0 0 218.234 0.016 10 0 BCAERN CO[C@]1(C(=O)NCCC2CC2)CCOC1 ZINC000356039400 538805671 /nfs/dbraw/zinc/80/56/71/538805671.db2.gz OMVBEJFBTTZFTM-LLVKDONJSA-N 0 0 213.277 0.708 10 0 BCAERN NC(=O)c1cc(N2CCCC2)ccc1N ZINC000041042293 181290163 /nfs/dbraw/zinc/29/01/63/181290163.db2.gz PKNIRARSTODNBJ-UHFFFAOYSA-N 0 0 205.261 0.968 10 0 BCAERN Cc1cc(Cl)ccc1S(=O)(=O)NN ZINC000035431023 357241441 /nfs/dbraw/zinc/24/14/41/357241441.db2.gz DPMQNTDGQXUXOF-UHFFFAOYSA-N 0 0 220.681 0.800 10 0 BCAERN NC(=S)CCN1C(=O)CCCCC1=O ZINC000035328275 357178488 /nfs/dbraw/zinc/17/84/88/357178488.db2.gz OULUIFNGWUCQFU-UHFFFAOYSA-N 0 0 214.290 0.592 10 0 BCAERN NC(=O)c1cc(N[C@H]2CCC[C@H]2O)ccn1 ZINC000302630339 181291027 /nfs/dbraw/zinc/29/10/27/181291027.db2.gz GMIBRNBEFPDKME-WCBMZHEXSA-N 0 0 221.260 0.506 10 0 BCAERN CCn1cc(C(=O)C=C(O)C(=O)OC)cn1 ZINC000100775621 357341531 /nfs/dbraw/zinc/34/15/31/357341531.db2.gz MPPUVZGPLLRVJT-UHFFFAOYSA-N 0 0 223.208 0.032 10 0 BCAERN CCc1cnc(Cn2cc(C(=O)OC)nn2)o1 ZINC000610270126 357402940 /nfs/dbraw/zinc/40/29/40/357402940.db2.gz OSYACJFUQDJADC-UHFFFAOYSA-N 0 0 236.231 0.663 10 0 BCAERN NC(=O)c1cc(NCCn2ccnc2)ccc1N ZINC000042319729 181291365 /nfs/dbraw/zinc/29/13/65/181291365.db2.gz XUFYPVLWDDSWOX-UHFFFAOYSA-N 0 0 245.286 0.676 10 0 BCAERN C[C@@H]1NCC(=O)N1C[C@H]1CCCS1 ZINC000130104357 357509941 /nfs/dbraw/zinc/50/99/41/357509941.db2.gz QWXLPXQMDWCOLQ-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1c[nH]nc1C ZINC000260898082 538853512 /nfs/dbraw/zinc/85/35/12/538853512.db2.gz CMSQWZWKAIKYLK-UHFFFAOYSA-N 0 0 221.220 0.680 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cccnn1 ZINC000260906663 538853808 /nfs/dbraw/zinc/85/38/08/538853808.db2.gz DMFWHPIEPUPIFQ-UHFFFAOYSA-N 0 0 205.177 0.048 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccns1 ZINC000260964774 538855203 /nfs/dbraw/zinc/85/52/03/538855203.db2.gz MQRMIRHMCLBPIL-UHFFFAOYSA-N 0 0 210.218 0.715 10 0 BCAERN Cc1cnc([C@@H](C)NCC(=O)NC2CC2)o1 ZINC000230642480 357543595 /nfs/dbraw/zinc/54/35/95/357543595.db2.gz IJPHVBSEBYANFW-MRVPVSSYSA-N 0 0 223.276 0.912 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1CCCC1 ZINC000188927242 357590357 /nfs/dbraw/zinc/59/03/57/357590357.db2.gz QNKNJIRSAXIRCJ-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccon1 ZINC000188874814 357593401 /nfs/dbraw/zinc/59/34/01/357593401.db2.gz LFQQWXSBKZDYQX-SSDOTTSWSA-N 0 0 223.232 0.025 10 0 BCAERN CSCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188869807 357593658 /nfs/dbraw/zinc/59/36/58/357593658.db2.gz JYJAYFWRMBXIER-SECBINFHSA-N 0 0 244.360 0.867 10 0 BCAERN CCOCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000188876426 357594773 /nfs/dbraw/zinc/59/47/73/357594773.db2.gz TYNCAFXZIPJKMJ-UWVGGRQHSA-N 0 0 215.293 0.954 10 0 BCAERN COC(OC)C(=O)C=C(O)[C@@H]1C[C@H]1C ZINC000321537301 538871877 /nfs/dbraw/zinc/87/18/77/538871877.db2.gz TWSXEHFYMMILFV-RNFRBKRXSA-N 0 0 200.234 0.790 10 0 BCAERN Cc1ocnc1C(=O)N1CCCNC(=O)[C@H]1C ZINC000188936236 357604416 /nfs/dbraw/zinc/60/44/16/357604416.db2.gz LSAZVSGWUIZZPY-SSDOTTSWSA-N 0 0 237.259 0.334 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cccnc1 ZINC000189084883 357604624 /nfs/dbraw/zinc/60/46/24/357604624.db2.gz QUONLWQZUOCKMF-SNVBAGLBSA-N 0 0 219.288 0.792 10 0 BCAERN O=Cc1ccc(N2CCOC[C@H]2CO)o1 ZINC000159104906 538874595 /nfs/dbraw/zinc/87/45/95/538874595.db2.gz HRATTWLSLVGLSQ-MRVPVSSYSA-N 0 0 211.217 0.290 10 0 BCAERN O=C(NC1CN(C(=O)[C@@H]2C[C@@H]2C2CC2)C1)C1CC1 ZINC000189507548 357643237 /nfs/dbraw/zinc/64/32/37/357643237.db2.gz FDUFKFUEXAGADP-VXGBXAGGSA-N 0 0 248.326 0.770 10 0 BCAERN COCC(=O)NCC[C@H]1CCCC[C@H]1O ZINC000685946772 538886560 /nfs/dbraw/zinc/88/65/60/538886560.db2.gz FIVDRGKQLFTQCL-NXEZZACHSA-N 0 0 215.293 0.690 10 0 BCAERN NC(=O)OCc1cn(C[C@H]2CCCO2)nn1 ZINC000685947048 538888916 /nfs/dbraw/zinc/88/89/16/538888916.db2.gz QRRBQWZLXBUXOV-MRVPVSSYSA-N 0 0 226.236 0.466 10 0 BCAERN COC(=O)Cn1c(C(F)F)n[nH]c1=S ZINC000685950265 538893325 /nfs/dbraw/zinc/89/33/25/538893325.db2.gz VJNWLOKZAFNAQO-UHFFFAOYSA-N 0 0 223.204 0.677 10 0 BCAERN COC[C@H](C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189484449 357638795 /nfs/dbraw/zinc/63/87/95/357638795.db2.gz UVTHAWBCDSNGLN-QMMMGPOBSA-N 0 0 240.303 0.006 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)Nc1nncn1C ZINC000190281492 357699120 /nfs/dbraw/zinc/69/91/20/357699120.db2.gz IYLFNRXSAODRTF-HTQZYQBOSA-N 0 0 224.264 0.569 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)NCC1CC1 ZINC000191160158 357739142 /nfs/dbraw/zinc/73/91/42/357739142.db2.gz ZNQJMIJZORVXBZ-QMMMGPOBSA-N 0 0 225.292 0.316 10 0 BCAERN CC(C)CNC(=O)N1CCCNC(=O)[C@H]1C ZINC000191113673 357752087 /nfs/dbraw/zinc/75/20/87/357752087.db2.gz QFDDZBSTNFWSEC-SECBINFHSA-N 0 0 227.308 0.562 10 0 BCAERN CCCNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000191145032 357754132 /nfs/dbraw/zinc/75/41/32/357754132.db2.gz BBVBJQVFGCORAJ-QMMMGPOBSA-N 0 0 213.281 0.316 10 0 BCAERN CCN1CN(C[C@@H](O)COC(C)(C)C)CC1=O ZINC000191530240 357783114 /nfs/dbraw/zinc/78/31/14/357783114.db2.gz LAFUZHKEQMKHAR-SNVBAGLBSA-N 0 0 244.335 0.284 10 0 BCAERN CCn1ncnc1CN1C[C@@H](C)O[C@H](C)C1 ZINC000193291728 357873219 /nfs/dbraw/zinc/87/32/19/357873219.db2.gz PFTVSLIMJXRPMB-NXEZZACHSA-N 0 0 224.308 0.907 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1Cc1nnnn1C1CC1 ZINC000639941927 357961698 /nfs/dbraw/zinc/96/16/98/357961698.db2.gz JJXCBLFZIBYYFS-PSASIEDQSA-N 0 0 237.307 0.353 10 0 BCAERN CCN1CCO[C@H](CNCc2cc[nH]n2)C1 ZINC000122784512 363592518 /nfs/dbraw/zinc/59/25/18/363592518.db2.gz DAAVKNTVYFSOEX-LLVKDONJSA-N 0 0 224.308 0.220 10 0 BCAERN CC(C)n1nnnc1CN1CCCO[C@@H](C)C1 ZINC000170764655 134253434 /nfs/dbraw/zinc/25/34/34/134253434.db2.gz IJADZLMKXFDYAS-JTQLQIEISA-N 0 0 239.323 0.865 10 0 BCAERN CCc1nnc(CN2CCCO[C@H](C)C2)n1C ZINC000170764757 134253471 /nfs/dbraw/zinc/25/34/71/134253471.db2.gz WLZPBKJYISZVHT-SNVBAGLBSA-N 0 0 238.335 0.988 10 0 BCAERN COC(=O)c1ccc(CN[C@@H]2CCNC2=O)o1 ZINC000610897270 358228258 /nfs/dbraw/zinc/22/82/58/358228258.db2.gz ZHMFEBSLFYATMS-MRVPVSSYSA-N 0 0 238.243 0.044 10 0 BCAERN C[Si](C)(C)CC1S(=O)(=O)CS1(=O)=O ZINC000224626170 358235840 /nfs/dbraw/zinc/23/58/40/358235840.db2.gz VLTGJTOGRNKQQP-UHFFFAOYSA-N 0 0 242.394 0.451 10 0 BCAERN CNc1nc(CCc2ccccc2)nc(NC)n1 ZINC000584615251 358279900 /nfs/dbraw/zinc/27/99/00/358279900.db2.gz MZFDJIQOPWNZCU-UHFFFAOYSA-N 0 0 243.314 0.584 10 0 BCAERN O=C1CC(O)(c2ncc(Br)cn2)C1 ZINC000584600653 358257089 /nfs/dbraw/zinc/25/70/89/358257089.db2.gz VTYHHDKZWCQPJW-UHFFFAOYSA-N 0 0 243.060 0.790 10 0 BCAERN CO[C@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@H]2[C@H]1O ZINC000584607040 358267373 /nfs/dbraw/zinc/26/73/73/358267373.db2.gz UONDNTMXANWPHZ-HXLXBVJFSA-N 0 0 218.249 0.259 10 0 BCAERN CCOC(=O)[C@H](O)[C@@](C)(CC)C(=O)OCC ZINC000584608137 358268396 /nfs/dbraw/zinc/26/83/96/358268396.db2.gz XBABXIHIZQGFFZ-GZMMTYOYSA-N 0 0 232.276 0.890 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1C(C)=S ZINC000584608774 358269088 /nfs/dbraw/zinc/26/90/88/358269088.db2.gz GKUXNDRRSAUCJJ-BDAKNGLRSA-N 0 0 245.300 0.513 10 0 BCAERN COC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(C)=S ZINC000584608775 358269094 /nfs/dbraw/zinc/26/90/94/358269094.db2.gz GKUXNDRRSAUCJJ-IUCAKERBSA-N 0 0 245.300 0.513 10 0 BCAERN CN1c2ccccc2[C@](O)(CCO)C1=O ZINC000584610610 358273724 /nfs/dbraw/zinc/27/37/24/358273724.db2.gz RUXRNRNLPUVGKO-LLVKDONJSA-N 0 0 207.229 0.233 10 0 BCAERN C[C@H](N)OC(=O)NCCCCCCO ZINC000584620440 358287308 /nfs/dbraw/zinc/28/73/08/358287308.db2.gz DSOUQKCIUSEOMC-MRVPVSSYSA-N 0 0 204.270 0.570 10 0 BCAERN C[C@H]1N[C@@H](C)C(=O)N(Cc2ccccc2)C1=O ZINC000584624299 358292440 /nfs/dbraw/zinc/29/24/40/358292440.db2.gz SZYCLOOZHFYQKV-AOOOYVTPSA-N 0 0 232.283 0.922 10 0 BCAERN COCO[C@H]1C(=O)N[C@H]1CCC(F)(F)F ZINC000584624999 358293771 /nfs/dbraw/zinc/29/37/71/358293771.db2.gz ZDNRSDVEMOEMIZ-NTSWFWBYSA-N 0 0 227.182 0.816 10 0 BCAERN COC(=O)C(C)(CC[C@@H]1CO1)C(=O)OC ZINC000584626451 358295709 /nfs/dbraw/zinc/29/57/09/358295709.db2.gz BLAYRRPMMVSLHW-SSDOTTSWSA-N 0 0 216.233 0.518 10 0 BCAERN CNC(=O)c1cc(C)cc(C(=O)NC)c1OC ZINC000584626546 358295715 /nfs/dbraw/zinc/29/57/15/358295715.db2.gz LMBHHLSNQAZDRK-UHFFFAOYSA-N 0 0 236.271 0.723 10 0 BCAERN CCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584626414 358295914 /nfs/dbraw/zinc/29/59/14/358295914.db2.gz LSGWROUVTZXGDU-AFTWZWCASA-N 0 0 248.319 0.409 10 0 BCAERN CCOc1nc(CC(=O)OC)ccc1N ZINC000584628850 358298064 /nfs/dbraw/zinc/29/80/64/358298064.db2.gz WDOKNSLRDDHQPY-UHFFFAOYSA-N 0 0 210.233 0.778 10 0 BCAERN CC(=O)OCc1nnc(-c2ccc(=O)[nH]n2)o1 ZINC000584630459 358300455 /nfs/dbraw/zinc/30/04/55/358300455.db2.gz DACCCWVSJUQJAY-UHFFFAOYSA-N 0 0 236.187 0.295 10 0 BCAERN CS(=O)(=O)c1ncc(OCC(F)F)cn1 ZINC000584648680 358303426 /nfs/dbraw/zinc/30/34/26/358303426.db2.gz KSMTWNZEIGXFOJ-UHFFFAOYSA-N 0 0 238.215 0.524 10 0 BCAERN CC(C)(C)OC(=O)CCCNC=CC(N)=O ZINC000584649896 358304538 /nfs/dbraw/zinc/30/45/38/358304538.db2.gz WEOQQOJLSGYCIT-SOFGYWHQSA-N 0 0 228.292 0.697 10 0 BCAERN COc1ccc2c(c1)CNCCS2(=O)=O ZINC000584652910 358307721 /nfs/dbraw/zinc/30/77/21/358307721.db2.gz YZJRVUGBNRBAHE-UHFFFAOYSA-N 0 0 227.285 0.572 10 0 BCAERN CCCCCC[C@@H]1NS(=O)(=O)N=C1N ZINC000584657231 358308911 /nfs/dbraw/zinc/30/89/11/358308911.db2.gz DXNYYPRXFRMOOQ-ZETCQYMHSA-N 0 0 219.310 0.740 10 0 BCAERN COC(=O)C1(C(=O)OC)C[C@H](OC)[C@@H](OC)C1 ZINC000584658665 358310535 /nfs/dbraw/zinc/31/05/35/358310535.db2.gz FWGLGDQHEMJDFC-YUMQZZPRSA-N 0 0 246.259 0.143 10 0 BCAERN CCC[C@H](O)/C(F)=C\C(=O)N1CCOC1=O ZINC000584631297 358283590 /nfs/dbraw/zinc/28/35/90/358283590.db2.gz NWLXFSVHORHECD-CZEYKFRCSA-N 0 0 231.223 0.980 10 0 BCAERN COC(=O)C1(O)Cc2cc(F)c(F)cc2C1 ZINC000584618299 358284314 /nfs/dbraw/zinc/28/43/14/358284314.db2.gz BJURTZHRPLQFAS-UHFFFAOYSA-N 0 0 228.194 0.968 10 0 BCAERN COC(=O)[C@@]1(O)Cc2ccc(C)cc2C1 ZINC000584618871 358284762 /nfs/dbraw/zinc/28/47/62/358284762.db2.gz XVQUISUMANVZQJ-GFCCVEGCSA-N 0 0 206.241 0.998 10 0 BCAERN Cc1cn(-c2c[nH]c(=O)c(C(N)=O)c2)cn1 ZINC000584632875 358316194 /nfs/dbraw/zinc/31/61/94/358316194.db2.gz MHSHEFPMNMVRQO-UHFFFAOYSA-N 0 0 218.216 0.380 10 0 BCAERN CC(=O)CO[C@@H]1NC(C2CC2)=CC=C1C(N)=O ZINC000584632920 358316375 /nfs/dbraw/zinc/31/63/75/358316375.db2.gz QWFIELRQVLOVGD-LBPRGKRZSA-N 0 0 236.271 0.227 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000173983730 134277167 /nfs/dbraw/zinc/27/71/67/134277167.db2.gz IOUQGKWKXXLDRA-SECBINFHSA-N 0 0 244.320 0.265 10 0 BCAERN O=C1NC(=O)[C@@]2(C[C@@H](O)c3ccccc32)N1 ZINC000034090111 358451674 /nfs/dbraw/zinc/45/16/74/358451674.db2.gz ZIWCGDTXUPRVJG-KCJUWKMLSA-N 0 0 218.212 0.158 10 0 BCAERN NC(=O)c1ccc(Cn2cccn2)c(N)c1 ZINC000037273726 181297754 /nfs/dbraw/zinc/29/77/54/181297754.db2.gz MEYHAWMDFZCVDK-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCC[C@@H]1CCCO ZINC000385494747 358441791 /nfs/dbraw/zinc/44/17/91/358441791.db2.gz DKWSFNNBGMIJQG-WYUUTHIRSA-N 0 0 239.315 0.642 10 0 BCAERN CC(C)(C)[C@H](O)Cn1nc2ccccn2c1=O ZINC000044183784 358546677 /nfs/dbraw/zinc/54/66/77/358546677.db2.gz XBMZISQNWHMEFU-SECBINFHSA-N 0 0 235.287 0.903 10 0 BCAERN O=C1CCC[C@H]1CN1CCS(=O)(=O)CC1 ZINC000053927406 358581538 /nfs/dbraw/zinc/58/15/38/358581538.db2.gz KZYGODUTTZWVPR-VIFPVBQESA-N 0 0 231.317 0.086 10 0 BCAERN CC[C@@H](SC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000128419548 358575266 /nfs/dbraw/zinc/57/52/66/358575266.db2.gz YZGOUVUBFQFMBW-NXEZZACHSA-N 0 0 246.376 0.575 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC2(CO)CC2)O1 ZINC000132233269 491134802 /nfs/dbraw/zinc/13/48/02/491134802.db2.gz HLOGOAJJJGTFNX-RKDXNWHRSA-N 0 0 213.277 0.443 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1[C@H]1CCOC1 ZINC000160796737 358631623 /nfs/dbraw/zinc/63/16/23/358631623.db2.gz HFZZICOCPVMVLC-YFKPBYRVSA-N 0 0 216.624 0.151 10 0 BCAERN COCCOCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130836316 358648722 /nfs/dbraw/zinc/64/87/22/358648722.db2.gz VSSVNNJDNWZPFK-PHIMTYICSA-N 0 0 245.319 0.675 10 0 BCAERN CCOCCOCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130832849 358648961 /nfs/dbraw/zinc/64/89/61/358648961.db2.gz OHSUBHKSCLNLCT-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)CCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000130874887 358650692 /nfs/dbraw/zinc/65/06/92/358650692.db2.gz LVRIOYQQMNVFGE-DTORHVGOSA-N 0 0 229.276 0.575 10 0 BCAERN COC(=O)CCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130875112 358650940 /nfs/dbraw/zinc/65/09/40/358650940.db2.gz LVRIOYQQMNVFGE-IUCAKERBSA-N 0 0 229.276 0.575 10 0 BCAERN CN([C@@H]1CCCSC1)S(N)(=O)=O ZINC000306148254 358758777 /nfs/dbraw/zinc/75/87/77/358758777.db2.gz CDCUEMVGTWMYQY-ZCFIWIBFSA-N 0 0 210.324 0.017 10 0 BCAERN CCc1nn(C)cc1NC(=O)C(=O)OC ZINC000231091410 358741758 /nfs/dbraw/zinc/74/17/58/358741758.db2.gz UYNJQSODHJVRBO-UHFFFAOYSA-N 0 0 211.221 0.094 10 0 BCAERN CC(C)[C@@H]1CCSC(NCC(N)=O)=N1 ZINC000231091379 358742094 /nfs/dbraw/zinc/74/20/94/358742094.db2.gz XXOPPBRSCXQVKJ-ZETCQYMHSA-N 0 0 215.322 0.579 10 0 BCAERN C[C@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)N(C)C ZINC000136169897 358866438 /nfs/dbraw/zinc/86/64/38/358866438.db2.gz BZLWTRNNCAIEEN-JOYOIKCWSA-N 0 0 241.335 0.112 10 0 BCAERN CNC(=O)CN(C)c1csc(Cl)n1 ZINC000306150311 358871528 /nfs/dbraw/zinc/87/15/28/358871528.db2.gz CMOBAIHWXNIWMQ-UHFFFAOYSA-N 0 0 219.697 0.979 10 0 BCAERN CC(C)[C@@H]1CCO[C@H](CC(=O)[O-])C[NH2+]1 ZINC000231105109 358875314 /nfs/dbraw/zinc/87/53/14/358875314.db2.gz AMJAORHARWCXJM-BDAKNGLRSA-N 0 0 201.266 0.864 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000223647033 491137931 /nfs/dbraw/zinc/13/79/31/491137931.db2.gz JKXZEEJEASNGPW-NXEZZACHSA-N 0 0 231.292 0.069 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCNC(=O)C1 ZINC000055072586 358881738 /nfs/dbraw/zinc/88/17/38/358881738.db2.gz OFRJJCJUVRDCPG-QMMMGPOBSA-N 0 0 213.281 0.172 10 0 BCAERN CN(C)CC(=O)Nc1n[nH]cc1Br ZINC000306151670 358917737 /nfs/dbraw/zinc/91/77/37/358917737.db2.gz GNZSEAABCRWQBU-UHFFFAOYSA-N 0 0 247.096 0.672 10 0 BCAERN C[C@H]1C[C@@H]1n1c(=O)cc(Cl)[nH]c1=O ZINC000160853076 358969228 /nfs/dbraw/zinc/96/92/28/358969228.db2.gz JQUKEWYQLXDDDG-WHFBIAKZSA-N 0 0 200.625 0.771 10 0 BCAERN O=C(NCC(F)F)Nc1csnn1 ZINC000306163390 358972320 /nfs/dbraw/zinc/97/23/20/358972320.db2.gz HNIUFHBNDQQZCO-UHFFFAOYSA-N 0 0 208.193 0.925 10 0 BCAERN CC(C)(O)CNc1nc(CO)cs1 ZINC000306169922 358979571 /nfs/dbraw/zinc/97/95/71/358979571.db2.gz XBEJFCNHNLEUJC-UHFFFAOYSA-N 0 0 202.279 0.818 10 0 BCAERN CCC(C)(C)[C@H]1CS(=O)(=O)CCN1 ZINC000306198023 359026339 /nfs/dbraw/zinc/02/63/39/359026339.db2.gz OYPJONWJLQUJHU-MRVPVSSYSA-N 0 0 205.323 0.809 10 0 BCAERN O=C1CC[C@@H](COC2CCC(=O)CC2)N1 ZINC000306181672 358997672 /nfs/dbraw/zinc/99/76/72/358997672.db2.gz VDABNOAGANNSNB-QMMMGPOBSA-N 0 0 211.261 0.793 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)CCO ZINC000130281673 359002264 /nfs/dbraw/zinc/00/22/64/359002264.db2.gz WRLFVUOMCORSGQ-UHFFFAOYSA-N 0 0 215.274 0.343 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)CCNC(N)=O)o1 ZINC000073702968 359105687 /nfs/dbraw/zinc/10/56/87/359105687.db2.gz KVNYMGHWCQXALR-MRVPVSSYSA-N 0 0 239.275 0.824 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000246839006 359168803 /nfs/dbraw/zinc/16/88/03/359168803.db2.gz DGJATYMOIJHMKI-UTUOFQBUSA-N 0 0 238.331 0.576 10 0 BCAERN COC[C@H](C)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247685187 359240655 /nfs/dbraw/zinc/24/06/55/359240655.db2.gz UXBKIMAZEAGMKS-NWDGAFQWSA-N 0 0 239.319 0.619 10 0 BCAERN CSC[C@@H]1NC(=S)N(C(C)C)C1=O ZINC000306206273 359296432 /nfs/dbraw/zinc/29/64/32/359296432.db2.gz BVHUETFEPWNOFJ-LURJTMIESA-N 0 0 218.347 0.843 10 0 BCAERN C[C@H]1OCC[N@H+](CC2CCC2)[C@@H]1C(=O)[O-] ZINC000306212382 359306032 /nfs/dbraw/zinc/30/60/32/359306032.db2.gz VNWYAXXEVIGFLK-SCZZXKLOSA-N 0 0 213.277 0.960 10 0 BCAERN CN1CCO[C@@H](CNC(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000248327855 359262863 /nfs/dbraw/zinc/26/28/63/359262863.db2.gz CQPSHQFKDMLBTL-NNYUYHANSA-N 0 0 238.331 0.479 10 0 BCAERN CCCCOCCN1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000404241703 359367246 /nfs/dbraw/zinc/36/72/46/359367246.db2.gz XOPGDPKKUWPLMU-QWHCGFSZSA-N 0 0 242.363 0.866 10 0 BCAERN CCOCCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189412590 535446127 /nfs/dbraw/zinc/44/61/27/535446127.db2.gz APDZMENKOXOHCS-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H](CO)NC(=O)c1cc(Cl)ns1 ZINC000306216487 359329586 /nfs/dbraw/zinc/32/95/86/359329586.db2.gz JCLRIZQQHQAXBB-BYPYZUCNSA-N 0 0 220.681 0.907 10 0 BCAERN CCc1nsc(S[C@H]2COC[C@H]2O)n1 ZINC000306223688 359348261 /nfs/dbraw/zinc/34/82/61/359348261.db2.gz SNTYDFFEXNDSMB-RITPCOANSA-N 0 0 232.330 0.952 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCOC1(C)C ZINC000306241796 359424713 /nfs/dbraw/zinc/42/47/13/359424713.db2.gz RVPFSWRJMBZVPO-QMMMGPOBSA-N 0 0 221.322 0.882 10 0 BCAERN CCCN1C(=O)CN[C@]12CCSC2 ZINC000306252891 359461520 /nfs/dbraw/zinc/46/15/20/359461520.db2.gz MQEGJWUGBJSDTG-SECBINFHSA-N 0 0 200.307 0.661 10 0 BCAERN CC[C@@H](O)C(=O)N1CCS[C@H](C)C1 ZINC000306247146 359438708 /nfs/dbraw/zinc/43/87/08/359438708.db2.gz VYWBTQCANCGQKA-HTQZYQBOSA-N 0 0 203.307 0.721 10 0 BCAERN CC(C)N1CC(=O)N[C@@]12CCSC2 ZINC000306280038 359508487 /nfs/dbraw/zinc/50/84/87/359508487.db2.gz AUXNHRYJRDILDO-VIFPVBQESA-N 0 0 200.307 0.660 10 0 BCAERN CCC[C@@]1(N2CC(=O)CC2=O)CCOC1 ZINC000306302239 359581172 /nfs/dbraw/zinc/58/11/72/359581172.db2.gz GSOITICDBQWBRO-LLVKDONJSA-N 0 0 211.261 0.747 10 0 BCAERN NS(=O)(=O)N1CC[C@H](C(F)(F)F)C1 ZINC000306320685 359606607 /nfs/dbraw/zinc/60/66/07/359606607.db2.gz LVHGXVGNBLFNFY-BYPYZUCNSA-N 0 0 218.200 0.074 10 0 BCAERN O=C1CN[C@@H](c2cncc(Br)c2)N1 ZINC000306332669 359633115 /nfs/dbraw/zinc/63/31/15/359633115.db2.gz RTPKOGJPCAYMTG-MRVPVSSYSA-N 0 0 242.076 0.562 10 0 BCAERN C=CC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000036334267 359662407 /nfs/dbraw/zinc/66/24/07/359662407.db2.gz PDRLMEOQXNLHJO-UHFFFAOYSA-N 0 0 216.196 0.695 10 0 BCAERN CC[C@@H](Nc1cc(Cl)ncn1)C(N)=O ZINC000306344988 359666173 /nfs/dbraw/zinc/66/61/73/359666173.db2.gz NSFHMQCFMHEZQW-RXMQYKEDSA-N 0 0 214.656 0.806 10 0 BCAERN CC[C@H](Nc1cc(Cl)ncn1)C(N)=O ZINC000306344989 359666199 /nfs/dbraw/zinc/66/61/99/359666199.db2.gz NSFHMQCFMHEZQW-YFKPBYRVSA-N 0 0 214.656 0.806 10 0 BCAERN CO[C@H]1C[C@@H](S(N)(=O)=O)C12CCC2 ZINC000306347216 359666480 /nfs/dbraw/zinc/66/64/80/359666480.db2.gz DEWNILMKVVMUDI-NKWVEPMBSA-N 0 0 205.279 0.233 10 0 BCAERN Nc1csc(S(=O)(=O)N2CCC2)c1 ZINC000306355295 359683117 /nfs/dbraw/zinc/68/31/17/359683117.db2.gz RPNJHCZIYMNUPJ-UHFFFAOYSA-N 0 0 218.303 0.725 10 0 BCAERN Cc1cnc(S[C@@H]2COC[C@H]2O)nc1 ZINC000306353788 359679906 /nfs/dbraw/zinc/67/99/06/359679906.db2.gz QGBANLDOPBMIGH-HTQZYQBOSA-N 0 0 212.274 0.637 10 0 BCAERN CCCS(=O)(=O)CC(=O)N[C@H](C)C1CC1 ZINC000046139199 359752061 /nfs/dbraw/zinc/75/20/61/359752061.db2.gz NRSIIEQYEDWQGO-MRVPVSSYSA-N 0 0 233.333 0.726 10 0 BCAERN CS(=O)(=O)Nc1nc(Cl)ncc1F ZINC000306388281 359741824 /nfs/dbraw/zinc/74/18/24/359741824.db2.gz RVOVWPLJFPROPM-UHFFFAOYSA-N 0 0 225.632 0.641 10 0 BCAERN Cc1cc([C@H](N)CS(C)(=O)=O)c(C)o1 ZINC000069693786 359796678 /nfs/dbraw/zinc/79/66/78/359796678.db2.gz KJPMCIYWSXQTLH-SECBINFHSA-N 0 0 217.290 0.941 10 0 BCAERN O=C([N-][C@@H]1CCCC[NH2+]C1)C(F)(F)F ZINC000069683126 359765856 /nfs/dbraw/zinc/76/58/56/359765856.db2.gz DNEWTTPEKAIEEA-ZCFIWIBFSA-N 0 0 210.199 0.807 10 0 BCAERN CC[C@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000352229768 366551869 /nfs/dbraw/zinc/55/18/69/366551869.db2.gz VANDDAABNUMBRM-WPRPVWTQSA-N 0 0 201.266 0.707 10 0 BCAERN O=C1NCC[C@@H]1Cc1cnc(Cl)cn1 ZINC000231342297 359857701 /nfs/dbraw/zinc/85/77/01/359857701.db2.gz DOIPXVXAAAYMOP-ZCFIWIBFSA-N 0 0 211.652 0.809 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000612498265 359867666 /nfs/dbraw/zinc/86/76/66/359867666.db2.gz MVOOYJKOTCNMRO-VWYCJHECSA-N 0 0 245.319 0.315 10 0 BCAERN O=C1NCC[C@@H]1[NH2+][C@H]1CCC(F)(F)C1 ZINC000306425272 359869072 /nfs/dbraw/zinc/86/90/72/359869072.db2.gz GWNRKBCHQBQYIS-BQBZGAKWSA-N 0 0 204.220 0.652 10 0 BCAERN CN([C@H]1CCCSC1)S(C)(=O)=O ZINC000306427889 359879625 /nfs/dbraw/zinc/87/96/25/359879625.db2.gz JVDXXWYQYXJNNB-ZETCQYMHSA-N 0 0 209.336 0.773 10 0 BCAERN C[NH2+][C@@H]1CCN([C@H]2CCSC2)C1=O ZINC000231355335 359905660 /nfs/dbraw/zinc/90/56/60/359905660.db2.gz DKLZORNSSJLCHS-JGVFFNPUSA-N 0 0 200.307 0.312 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2ncc[nH]2)O1 ZINC000087924092 359932187 /nfs/dbraw/zinc/93/21/87/359932187.db2.gz MOOJDUMXHMPCRJ-BDAKNGLRSA-N 0 0 223.276 0.936 10 0 BCAERN CNc1cnn(C)c(=O)c1Br ZINC000038997467 359987535 /nfs/dbraw/zinc/98/75/35/359987535.db2.gz MWNSEHXKFQVSFG-UHFFFAOYSA-N 0 0 218.054 0.585 10 0 BCAERN O=C(c1c[nH]c(Br)c1)N1CC(O)C1 ZINC000306442004 360010392 /nfs/dbraw/zinc/01/03/92/360010392.db2.gz WFTBHUFDRXZFDI-UHFFFAOYSA-N 0 0 245.076 0.594 10 0 BCAERN C[C@]1(O)CCC[C@H]1[C@]1(C(=O)[O-])CC[NH2+]C1 ZINC000306449548 360017138 /nfs/dbraw/zinc/01/71/38/360017138.db2.gz APSWSGLFDWKCOH-MIMYLULJSA-N 0 0 213.277 0.602 10 0 BCAERN CCn1ncnc1C(=O)c1ccn(C)n1 ZINC000306449671 360018690 /nfs/dbraw/zinc/01/86/90/360018690.db2.gz BDBPUIRVBFTNJD-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN O=C(Nc1nc[nH]n1)C(F)(F)Br ZINC000306449901 360018717 /nfs/dbraw/zinc/01/87/17/360018717.db2.gz YOTKCYLYIILENE-UHFFFAOYSA-N 0 0 240.995 0.731 10 0 BCAERN CNC(=S)N1C[C@@H](C)OCC1(C)C ZINC000306451900 360034638 /nfs/dbraw/zinc/03/46/38/360034638.db2.gz WUKDIZNDZUECFX-SSDOTTSWSA-N 0 0 202.323 0.990 10 0 BCAERN CCNC(=O)c1nc(Br)cnc1N ZINC000306441264 360006558 /nfs/dbraw/zinc/00/65/58/360006558.db2.gz IZNLQXULDPDGJT-UHFFFAOYSA-N 0 0 245.080 0.571 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@@H]1CCCO1 ZINC000536956794 360007464 /nfs/dbraw/zinc/00/74/64/360007464.db2.gz AHZLPPCHKHBWSJ-JGVFFNPUSA-N 0 0 201.266 0.834 10 0 BCAERN O[C@@H]1CCN(C(=S)NC2CCC2)C1 ZINC000306441337 360007626 /nfs/dbraw/zinc/00/76/26/360007626.db2.gz ONPYGKRERGPDEQ-MRVPVSSYSA-N 0 0 200.307 0.480 10 0 BCAERN CN1C(=O)CC[C@H](Nc2ccc(F)cn2)C1=O ZINC000090031412 360055485 /nfs/dbraw/zinc/05/54/85/360055485.db2.gz OZVXRWOAJLOYSH-QMMMGPOBSA-N 0 0 237.234 0.780 10 0 BCAERN CN1CCN(C)[C@@H](C(=O)c2ccc[nH]2)C1 ZINC000306458800 360056175 /nfs/dbraw/zinc/05/61/75/360056175.db2.gz CZQJYRNDNAEQBT-SNVBAGLBSA-N 0 0 207.277 0.443 10 0 BCAERN COC(=O)[C@@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306459998 360058036 /nfs/dbraw/zinc/05/80/36/360058036.db2.gz FGPFKBOXSVVVFM-CAHLUQPWSA-N 0 0 228.166 0.632 10 0 BCAERN CCC(=O)[C@@H](C)N1CCC[S@](=O)CC1 ZINC000306463641 360069988 /nfs/dbraw/zinc/06/99/88/360069988.db2.gz BLBQSOQCPKIONU-OTYXRUKQSA-N 0 0 217.334 0.808 10 0 BCAERN O=C1COCCN1Cc1ccnc(Cl)n1 ZINC000306461901 360071895 /nfs/dbraw/zinc/07/18/95/360071895.db2.gz GUPKECJYIRRNMQ-UHFFFAOYSA-N 0 0 227.651 0.489 10 0 BCAERN Cc1ncc(C(=O)[C@H]2COCCO2)n1C ZINC000306463088 360075329 /nfs/dbraw/zinc/07/53/29/360075329.db2.gz HWRPWDOCKDAOJS-SECBINFHSA-N 0 0 210.233 0.327 10 0 BCAERN Cc1cc(C(=O)c2ncnn2C)ccn1 ZINC000306475645 360109392 /nfs/dbraw/zinc/10/93/92/360109392.db2.gz XFFKJCBXWHVYSU-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN CCCCCC(=O)N1CCOC[C@H]1C(N)=O ZINC000091784096 360129488 /nfs/dbraw/zinc/12/94/88/360129488.db2.gz AZWIKBZLTNBXQK-VIFPVBQESA-N 0 0 228.292 0.279 10 0 BCAERN NC(=O)C(=O)Nc1csc(Cl)c1 ZINC000306489561 360180869 /nfs/dbraw/zinc/18/08/69/360180869.db2.gz WSZYFOTWHFWRKQ-UHFFFAOYSA-N 0 0 204.638 0.825 10 0 BCAERN COC(=O)N1CC[S@](=O)CC[C@@H]1C ZINC000306498115 360234033 /nfs/dbraw/zinc/23/40/33/360234033.db2.gz SWVPIUMGTBTIRX-WPPNPWJKSA-N 0 0 205.279 0.596 10 0 BCAERN C[C@@H](O)CN(C)c1ncc(F)c(N)n1 ZINC000306499408 360239310 /nfs/dbraw/zinc/23/93/10/360239310.db2.gz JMFSSQGPGKNNKL-RXMQYKEDSA-N 0 0 200.217 0.015 10 0 BCAERN COCC1CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000096487840 360348898 /nfs/dbraw/zinc/34/88/98/360348898.db2.gz XOSRUWXUDMGCMX-JTQLQIEISA-N 0 0 240.303 0.008 10 0 BCAERN CCCNc1nc(C)c(S(N)(=O)=O)s1 ZINC000306530082 360376653 /nfs/dbraw/zinc/37/66/53/360376653.db2.gz CXKAQZHQSFLDOS-UHFFFAOYSA-N 0 0 235.334 0.921 10 0 BCAERN COc1cc([C@]2(O)CCOC2)sn1 ZINC000306536391 360395696 /nfs/dbraw/zinc/39/56/96/360395696.db2.gz KNEJERGBTRPBHK-QMMMGPOBSA-N 0 0 201.247 0.760 10 0 BCAERN O=Cc1cc(=O)[nH]c(C[C@H]2CCOC2)n1 ZINC000306561327 360438937 /nfs/dbraw/zinc/43/89/37/360438937.db2.gz STWCDBMHNMYXDU-SSDOTTSWSA-N 0 0 208.217 0.574 10 0 BCAERN O=C(C[C@@H]1CCCO1)N[C@H]1CCC[C@@H](O)C1 ZINC000614142846 363732182 /nfs/dbraw/zinc/73/21/82/363732182.db2.gz IHNYSRNKDFXWBL-AXFHLTTASA-N 0 0 227.304 0.975 10 0 BCAERN Cn1cnnc1C(=O)C[C@H]1CCCCO1 ZINC000306569570 360449102 /nfs/dbraw/zinc/44/91/02/360449102.db2.gz WXUQGPKAXUPJGI-MRVPVSSYSA-N 0 0 209.249 0.957 10 0 BCAERN Cn1cnc([C@H](NN)c2cncs2)c1 ZINC000306541107 360410631 /nfs/dbraw/zinc/41/06/31/360410631.db2.gz PKWKCSITOBBWPH-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN C[C@@H]1C[C@H]1Nc1cnc(N)cc1C(N)=O ZINC000300725651 360415279 /nfs/dbraw/zinc/41/52/79/360415279.db2.gz BPXZCCIVYUXVIQ-IYSWYEEDSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@H]1C[C@H]1Nc1cnc(N)cc1C(N)=O ZINC000300725649 360415537 /nfs/dbraw/zinc/41/55/37/360415537.db2.gz BPXZCCIVYUXVIQ-CAHLUQPWSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@H](C(N)=S)C(=O)N1CCSC[C@H]1C ZINC000069762289 360423664 /nfs/dbraw/zinc/42/36/64/360423664.db2.gz UQYGJBXLNYHAST-RNFRBKRXSA-N 0 0 232.374 0.873 10 0 BCAERN Cc1nnc(C(=O)C[C@H]2CCOC2)n1C ZINC000306555228 360427868 /nfs/dbraw/zinc/42/78/68/360427868.db2.gz FIXCTMIMOOUUBG-MRVPVSSYSA-N 0 0 209.249 0.733 10 0 BCAERN CCCN1C(=O)CN[C@@H]1c1nccs1 ZINC000306554125 360428867 /nfs/dbraw/zinc/42/88/67/360428867.db2.gz BXTDSTYOQTZLEN-QMMMGPOBSA-N 0 0 211.290 0.984 10 0 BCAERN CC[C@H]1NCC(=O)N1[C@@H]1CCSC1 ZINC000231466383 360431556 /nfs/dbraw/zinc/43/15/56/360431556.db2.gz JVDAIJMTWPPFNQ-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN CSC1([C@@H]2NCCNC2=O)CCC1 ZINC000306557357 360431662 /nfs/dbraw/zinc/43/16/62/360431662.db2.gz HFDFYRWTSBARTF-SSDOTTSWSA-N 0 0 200.307 0.360 10 0 BCAERN CNC(=O)C1CN(c2csc(C=O)c2)C1 ZINC000306559973 360433212 /nfs/dbraw/zinc/43/32/12/360433212.db2.gz QZZFSVZXNQIXFD-UHFFFAOYSA-N 0 0 224.285 0.743 10 0 BCAERN O=c1[nH]cc(CNc2cc(F)ncn2)[nH]1 ZINC000306584411 360483501 /nfs/dbraw/zinc/48/35/01/360483501.db2.gz GJBCAJOABOUZOR-UHFFFAOYSA-N 0 0 209.184 0.244 10 0 BCAERN Cn1nnc(CNc2nsnc2Cl)n1 ZINC000306589062 360494404 /nfs/dbraw/zinc/49/44/04/360494404.db2.gz UBKRIUROLFTPRH-UHFFFAOYSA-N 0 0 231.672 0.327 10 0 BCAERN Cc1c(S(N)(=O)=O)c(C(F)(F)F)nn1C ZINC000034476804 360459734 /nfs/dbraw/zinc/45/97/34/360459734.db2.gz IGSVDLHSCMWCNW-UHFFFAOYSA-N 0 0 243.210 0.395 10 0 BCAERN O=C(C[C@H]1CCOC1)[C@@H]1COCCO1 ZINC000306575606 360465337 /nfs/dbraw/zinc/46/53/37/360465337.db2.gz JQKOIFBVMRBDIP-SCZZXKLOSA-N 0 0 200.234 0.398 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](OC(F)F)C1 ZINC000306601694 360526266 /nfs/dbraw/zinc/52/62/66/360526266.db2.gz KGPBOYNCRNXTIM-RXMQYKEDSA-N 0 0 215.221 0.260 10 0 BCAERN CC(=O)[C@H]1CCCN(c2cnnn2C)C1 ZINC000300783839 360503049 /nfs/dbraw/zinc/50/30/49/360503049.db2.gz AXWKRYOGQRLEPU-VIFPVBQESA-N 0 0 208.265 0.621 10 0 BCAERN Cn1nncc1NCCc1nccs1 ZINC000300792468 360503979 /nfs/dbraw/zinc/50/39/79/360503979.db2.gz BWUIHPOQOSTNDW-UHFFFAOYSA-N 0 0 209.278 0.926 10 0 BCAERN CC[C@@H](C)Nc1cnc(N)cc1C(N)=O ZINC000300798422 360504496 /nfs/dbraw/zinc/50/44/96/360504496.db2.gz VVZNAJPNUSBVOK-ZCFIWIBFSA-N 0 0 208.265 0.973 10 0 BCAERN CS[C@H]1CCCN(S(N)(=O)=O)CC1 ZINC000300818693 360517038 /nfs/dbraw/zinc/51/70/38/360517038.db2.gz IKXOIWOKVRPCLV-ZETCQYMHSA-N 0 0 224.351 0.407 10 0 BCAERN OC[C@H](O)CSCc1cn2ccsc2n1 ZINC000131830121 219835045 /nfs/dbraw/zinc/83/50/45/219835045.db2.gz MFJXASALEYHEJZ-QMMMGPOBSA-N 0 0 244.341 0.982 10 0 BCAERN NC(=O)c1cccc(NC(=O)c2nonc2N)c1 ZINC000054432239 181304971 /nfs/dbraw/zinc/30/49/71/181304971.db2.gz ADHMWZBMRRHGRH-UHFFFAOYSA-N 0 0 247.214 0.003 10 0 BCAERN NC(=O)c1ccccc1N1C(=O)C=CC1=O ZINC000003111379 181306093 /nfs/dbraw/zinc/30/60/93/181306093.db2.gz PYODWKXEIHCJRM-UHFFFAOYSA-N 0 0 216.196 0.215 10 0 BCAERN NC(=O)c1ccccc1Cn1cc(N)cn1 ZINC000054405045 181306778 /nfs/dbraw/zinc/30/67/78/181306778.db2.gz PGJRBCCBSLUEFV-UHFFFAOYSA-N 0 0 216.244 0.613 10 0 BCAERN NC(=O)c1cccnc1NCc1cn[nH]c1 ZINC000038006607 181307207 /nfs/dbraw/zinc/30/72/07/181307207.db2.gz CUJRJJXSFIIWLX-UHFFFAOYSA-N 0 0 217.232 0.516 10 0 BCAERN Nc1nc(N)nc(CN2C[C@@H]3CCC[C@@H]32)n1 ZINC000309545371 491150924 /nfs/dbraw/zinc/15/09/24/491150924.db2.gz HVPDSDSZNLNCCL-BQBZGAKWSA-N 0 0 220.280 0.020 10 0 BCAERN NC(=O)c1cnc2nc(-c3ccccc3)nn2c1 ZINC000072416908 181308445 /nfs/dbraw/zinc/30/84/45/181308445.db2.gz IQKSBZLZDUCULH-UHFFFAOYSA-N 0 0 239.238 0.890 10 0 BCAERN NC(=O)c1cnc([C@@H]2CCCO2)nc1N ZINC000076899239 181308188 /nfs/dbraw/zinc/30/81/88/181308188.db2.gz LHNZWPKXDMXNAR-LURJTMIESA-N 0 0 208.221 0.009 10 0 BCAERN NC(=O)c1cncc(-c2cnccn2)c1 ZINC000091366302 181308397 /nfs/dbraw/zinc/30/83/97/181308397.db2.gz WRWIEJKABCCWAU-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN NC(=O)c1cnn(-c2nc3ccccc3[nH]2)c1N ZINC000020388698 181309471 /nfs/dbraw/zinc/30/94/71/181309471.db2.gz NNSWOIUOMRZZJF-UHFFFAOYSA-N 0 0 242.242 0.430 10 0 BCAERN NC(=O)c1nc2cc(Cl)ccn2c1N ZINC000074536932 181312750 /nfs/dbraw/zinc/31/27/50/181312750.db2.gz UMZYEMOFZOILFS-UHFFFAOYSA-N 0 0 210.624 0.669 10 0 BCAERN NC(=O)c1nc(C=O)ccc1OC1CC1 ZINC000095741430 181312753 /nfs/dbraw/zinc/31/27/53/181312753.db2.gz QSIGGIKVKKNVKK-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1nccc(Br)n1 ZINC000095709423 181313006 /nfs/dbraw/zinc/31/30/06/181313006.db2.gz OYIFSMQOVRPXQQ-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN NC(=S)CCCN1C(=O)CCC1=O ZINC000019509892 181315639 /nfs/dbraw/zinc/31/56/39/181315639.db2.gz PVHONPDDJARRDT-UHFFFAOYSA-N 0 0 200.263 0.202 10 0 BCAERN NC(=O)c1ncn(OCc2ccccc2)c1N ZINC000104835500 181313529 /nfs/dbraw/zinc/31/35/29/181313529.db2.gz FDUBGSMOOGOXLW-UHFFFAOYSA-N 0 0 232.243 0.193 10 0 BCAERN NC(=O)c1nnc(Br)s1 ZINC000113906139 181313655 /nfs/dbraw/zinc/31/36/55/181313655.db2.gz VSXVUEUQCVYVPM-UHFFFAOYSA-N 0 0 208.040 0.400 10 0 BCAERN NC(=S)C1(NC(=O)[C@@H]2CCCO2)CCCC1 ZINC000040354548 181315669 /nfs/dbraw/zinc/31/56/69/181315669.db2.gz GWMRGKDHEMOYGG-QMMMGPOBSA-N 0 0 242.344 0.881 10 0 BCAERN NC(=S)CC(=O)Nc1nccs1 ZINC000022147461 181314872 /nfs/dbraw/zinc/31/48/72/181314872.db2.gz BWQXUJOTJICBNB-UHFFFAOYSA-N 0 0 201.276 0.758 10 0 BCAERN NC(=S)C1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000032100622 181314995 /nfs/dbraw/zinc/31/49/95/181314995.db2.gz QAUSXMKBOVTQNW-VIFPVBQESA-N 0 0 242.344 0.690 10 0 BCAERN NC(=S)Cn1nnc(-c2ccccc2)n1 ZINC000019817909 181317416 /nfs/dbraw/zinc/31/74/16/181317416.db2.gz WPDMTQPTOUGBTG-UHFFFAOYSA-N 0 0 219.273 0.626 10 0 BCAERN NC(=S)NN1[C@H]2CS[C@@H]1CS2 ZINC000001037187 181318307 /nfs/dbraw/zinc/31/83/07/181318307.db2.gz XHQRDKPLSOLGAF-QWWZWVQMSA-N 0 0 207.349 0.182 10 0 BCAERN NC(=S)NN1[C@@H]2CS[C@H]1CS2 ZINC000005851615 181318657 /nfs/dbraw/zinc/31/86/57/181318657.db2.gz XHQRDKPLSOLGAF-IMJSIDKUSA-N 0 0 207.349 0.182 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)C1CC1 ZINC000629235830 360963507 /nfs/dbraw/zinc/96/35/07/360963507.db2.gz QBOSKXDUNDJXJP-SFGNSQDASA-N 0 0 213.277 0.299 10 0 BCAERN CC1CC(C(=O)N[C@@H]2CCOC[C@@H]2O)C1 ZINC000629235604 360963652 /nfs/dbraw/zinc/96/36/52/360963652.db2.gz PPXSAIQDZXFKNQ-BMNUFHGDSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000629237582 360965533 /nfs/dbraw/zinc/96/55/33/360965533.db2.gz KGFRFTXPGMYVBB-GEVSDDDWSA-N 0 0 225.288 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000629236956 360965595 /nfs/dbraw/zinc/96/55/95/360965595.db2.gz UKDCHJIPCYEMFF-XXFSISAASA-N 0 0 225.288 0.299 10 0 BCAERN Cc1ccncc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629238094 360966261 /nfs/dbraw/zinc/96/62/61/360966261.db2.gz UAPCUZKQGCKRHD-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN COC(C)(C)CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629238327 360966367 /nfs/dbraw/zinc/96/63/67/360966367.db2.gz FDXXYSBWRLMEBL-IUCAKERBSA-N 0 0 231.292 0.068 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629244200 360967358 /nfs/dbraw/zinc/96/73/58/360967358.db2.gz IGCSXMXWTBUDNE-WYUUTHIRSA-N 0 0 241.331 0.935 10 0 BCAERN CC(C)(C(=O)N[C@H]1CCOC[C@H]1O)C(F)F ZINC000629241467 360968105 /nfs/dbraw/zinc/96/81/05/360968105.db2.gz LUYYOOIYAIUZCR-NKWVEPMBSA-N 0 0 237.246 0.544 10 0 BCAERN CC[C@@H]1C[C@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629242537 360969174 /nfs/dbraw/zinc/96/91/74/360969174.db2.gz DDXXYBDOUNRGPG-DOLQZWNJSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCCCS1 ZINC000629244887 360972563 /nfs/dbraw/zinc/97/25/63/360972563.db2.gz OFLGMVYNCJINCC-UTLUCORTSA-N 0 0 245.344 0.538 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C(C1CC1)C1CC1 ZINC000629244869 360973051 /nfs/dbraw/zinc/97/30/51/360973051.db2.gz OCESMIQJGWQWDR-MNOVXSKESA-N 0 0 239.315 0.689 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccc(O)c1 ZINC000629217037 360954122 /nfs/dbraw/zinc/95/41/22/360954122.db2.gz UGOLPNSHGNNEGT-QWRGUYRKSA-N 0 0 237.255 0.272 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cccs1 ZINC000629217519 360954515 /nfs/dbraw/zinc/95/45/15/360954515.db2.gz DFZCGQVMJRYTPO-JGVFFNPUSA-N 0 0 227.285 0.628 10 0 BCAERN Cc1ccsc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629218226 360954871 /nfs/dbraw/zinc/95/48/71/360954871.db2.gz KJBSDEWEXRPLRE-DTWKUNHWSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccc(F)c1 ZINC000629217723 360954875 /nfs/dbraw/zinc/95/48/75/360954875.db2.gz FXZPCJVIINEFOD-MNOVXSKESA-N 0 0 239.246 0.705 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccccc1F ZINC000629217721 360954913 /nfs/dbraw/zinc/95/49/13/360954913.db2.gz FXHUFKSPWFVERG-QWRGUYRKSA-N 0 0 239.246 0.705 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629222478 360956227 /nfs/dbraw/zinc/95/62/27/360956227.db2.gz FUSGYJGLKIXCIN-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN O=C(Cc1ccsc1)N[C@H]1CCOC[C@H]1O ZINC000629218659 360956307 /nfs/dbraw/zinc/95/63/07/360956307.db2.gz RSCVICPMQBFPPE-VHSXEESVSA-N 0 0 241.312 0.557 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629222567 360956718 /nfs/dbraw/zinc/95/67/18/360956718.db2.gz FUSGYJGLKIXCIN-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCOC[C@@H]2O)n1 ZINC000629224855 360957104 /nfs/dbraw/zinc/95/71/04/360957104.db2.gz MTWPATKTMVXCIT-ONGXEEELSA-N 0 0 236.271 0.270 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2O)n1C ZINC000629224488 360957197 /nfs/dbraw/zinc/95/71/97/360957197.db2.gz BEAXYGJXLCGJOZ-GXSJLCMTSA-N 0 0 238.287 0.213 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccoc1 ZINC000629225744 360958134 /nfs/dbraw/zinc/95/81/34/360958134.db2.gz GXVAQSAXDOPQSJ-IUCAKERBSA-N 0 0 211.217 0.159 10 0 BCAERN O=C(CC(F)(F)F)N[C@H]1CCOC[C@H]1O ZINC000629225825 360958219 /nfs/dbraw/zinc/95/82/19/360958219.db2.gz BKZPVEKALKCIMT-NTSWFWBYSA-N 0 0 227.182 0.205 10 0 BCAERN Cc1occc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629225777 360958410 /nfs/dbraw/zinc/95/84/10/360958410.db2.gz PBWPRHYZUGUCND-UWVGGRQHSA-N 0 0 225.244 0.468 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccccc1O ZINC000629227725 360959169 /nfs/dbraw/zinc/95/91/69/360959169.db2.gz YREMQLXJFGVTFW-ONGXEEELSA-N 0 0 237.255 0.272 10 0 BCAERN CCC(C)(C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629231150 360959991 /nfs/dbraw/zinc/95/99/91/360959991.db2.gz QJXYKYLGODAVML-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN CC1(C(=O)N[C@@H]2CCOC[C@@H]2O)CCCC1 ZINC000629230301 360960058 /nfs/dbraw/zinc/96/00/58/360960058.db2.gz AYMAVHHMTNMEEH-ZJUUUORDSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(CCC(F)(F)F)N[C@@H]1CCOC[C@@H]1O ZINC000629233993 360961000 /nfs/dbraw/zinc/96/10/00/360961000.db2.gz CRNFRGWFXJFPPF-RQJHMYQMSA-N 0 0 241.209 0.595 10 0 BCAERN CC1(C(=O)N[C@H]2CCOC[C@H]2O)CCC1 ZINC000629235346 360962652 /nfs/dbraw/zinc/96/26/52/360962652.db2.gz OGQVZJPXUQGZPQ-DTWKUNHWSA-N 0 0 213.277 0.443 10 0 BCAERN NC(=S)c1nccnc1NC[C@@H]1CCOC1 ZINC000061147271 181322431 /nfs/dbraw/zinc/32/24/31/181322431.db2.gz NVHNEJAIQWXJJL-ZETCQYMHSA-N 0 0 238.316 0.559 10 0 BCAERN CCN1c2ccccc2[C@](O)(C[NH3+])C1=O ZINC000006891479 361092994 /nfs/dbraw/zinc/09/29/94/361092994.db2.gz QUVQLBCVGUVFAZ-LLVKDONJSA-N 0 0 206.245 0.199 10 0 BCAERN [NH3+]C1(C(=O)N2CSC[C@H]2C(=O)[O-])CCCC1 ZINC000040469377 181324149 /nfs/dbraw/zinc/32/41/49/181324149.db2.gz JLIUZDVPOGIAMM-ZETCQYMHSA-N 0 0 244.316 0.244 10 0 BCAERN NC(=O)c1ccc(OC(F)(F)F)c(=O)[nH]1 ZINC000238623749 361166968 /nfs/dbraw/zinc/16/69/68/361166968.db2.gz GHVXVUWUQMFDID-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@H]1CSC1(C)C ZINC000306616759 361171602 /nfs/dbraw/zinc/17/16/02/361171602.db2.gz PIHKYCFWALEVHS-RQJHMYQMSA-N 0 0 200.307 0.658 10 0 BCAERN CS(=O)(=O)CCc1cc(Cl)cnc1N ZINC000069943776 361175745 /nfs/dbraw/zinc/17/57/45/361175745.db2.gz VOWRSMHWWVAEIK-UHFFFAOYSA-N 0 0 234.708 0.904 10 0 BCAERN Cc1nc(C)n(Cc2csc(N)n2)n1 ZINC000041050848 361206154 /nfs/dbraw/zinc/20/61/54/361206154.db2.gz XMNMSLIEFOKRNM-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN OCc1nnc(N[C@H]2CCCOC2)s1 ZINC000306614876 361164791 /nfs/dbraw/zinc/16/47/91/361164791.db2.gz MIEOYNCOBJAVEK-LURJTMIESA-N 0 0 215.278 0.621 10 0 BCAERN O=S1(=O)CCC(Nc2nncs2)CC1 ZINC000069965919 361237406 /nfs/dbraw/zinc/23/74/06/361237406.db2.gz NBADSLQVACVNJE-UHFFFAOYSA-N 0 0 233.318 0.527 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)C(F)(F)CN)[C@H]1C ZINC000306629588 361299903 /nfs/dbraw/zinc/29/99/03/361299903.db2.gz KBONSXKXOHNKGU-VQVTYTSYSA-N 0 0 206.236 0.741 10 0 BCAERN O=C([C@@H]1CCCS1)[C@H]1COCCO1 ZINC000069985012 361318828 /nfs/dbraw/zinc/31/88/28/361318828.db2.gz PBRXWBKOEIKJOA-SFYZADRCSA-N 0 0 202.275 0.867 10 0 BCAERN CC1CC(C(=O)NC[C@@]2(O)CCO[C@H]2C)C1 ZINC000579193417 366731448 /nfs/dbraw/zinc/73/14/48/366731448.db2.gz LLFYFNDWVFGILH-WPAICRMJSA-N 0 0 227.304 0.689 10 0 BCAERN OCC[C@@H]1CCN(c2ncc(F)cn2)C1 ZINC000162519035 361354102 /nfs/dbraw/zinc/35/41/02/361354102.db2.gz JRCYQHCFTIHPII-QMMMGPOBSA-N 0 0 211.240 0.824 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncc(F)c(N)n1 ZINC000306630814 361362479 /nfs/dbraw/zinc/36/24/79/361362479.db2.gz KVRPPXCTMZFEJA-RFZPGFLSSA-N 0 0 200.217 0.379 10 0 BCAERN C[C@@]1([C@@H]2NCCNC2=O)CCCS1 ZINC000306633808 361364968 /nfs/dbraw/zinc/36/49/68/361364968.db2.gz SPAFYLCFNAZWKS-APPZFPTMSA-N 0 0 200.307 0.360 10 0 BCAERN Cc1cc(F)c(S(N)(=O)=O)cc1N ZINC000070042885 361384036 /nfs/dbraw/zinc/38/40/36/361384036.db2.gz DCTMGSAYGRAXSO-UHFFFAOYSA-N 0 0 204.226 0.364 10 0 BCAERN NC1(c2nccs2)CCS(=O)(=O)CC1 ZINC000049732588 181335558 /nfs/dbraw/zinc/33/55/58/181335558.db2.gz KEYZTIWSXBIBNP-UHFFFAOYSA-N 0 0 232.330 0.506 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000070228007 361487526 /nfs/dbraw/zinc/48/75/26/361487526.db2.gz CTUBREAQHNGVNE-DTWKUNHWSA-N 0 0 221.322 0.618 10 0 BCAERN CCc1nc(CN2C[C@@H](F)C[C@H]2CO)no1 ZINC000372512464 361488792 /nfs/dbraw/zinc/48/87/92/361488792.db2.gz IJNLBUXRHNSLBG-YUMQZZPRSA-N 0 0 229.255 0.537 10 0 BCAERN NC1=[NH+]C[C@@H](c2ccccc2)[C@H]1C(=O)[O-] ZINC000075604454 181339027 /nfs/dbraw/zinc/33/90/27/181339027.db2.gz KULHWFWYIALEOM-DTWKUNHWSA-N 0 0 204.229 0.842 10 0 BCAERN [NH3+]C1CCC(C(=O)N2CCC[C@@H]2C(=O)[O-])CC1 ZINC000040470315 181340008 /nfs/dbraw/zinc/34/00/08/181340008.db2.gz XVQMOSAFGGWUSZ-UDNWOFFPSA-N 0 0 240.303 0.580 10 0 BCAERN OCc1ccnc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000310005038 491159052 /nfs/dbraw/zinc/15/90/52/491159052.db2.gz GFSMWHNHORHFCQ-WPRPVWTQSA-N 0 0 223.276 0.684 10 0 BCAERN Nc1ccncc1S(=O)(=O)NC1CC1 ZINC000070588605 361577621 /nfs/dbraw/zinc/57/76/21/361577621.db2.gz WUEZIAPYSWNQKL-UHFFFAOYSA-N 0 0 213.262 0.105 10 0 BCAERN CCNC(=S)N[C@H]1C[C@H](C)OC1=O ZINC000007327059 361585444 /nfs/dbraw/zinc/58/54/44/361585444.db2.gz KAKUCFCFHCYBDF-WDSKDSINSA-N 0 0 202.279 0.174 10 0 BCAERN Nc1nn2c(nc(C3CC3)cc2=O)s1 ZINC000070601841 361586035 /nfs/dbraw/zinc/58/60/35/361586035.db2.gz GFTYZJPOHOUBSN-UHFFFAOYSA-N 0 0 208.246 0.611 10 0 BCAERN C[C@@H]1C(=O)NCCN1c1ccc(C=O)s1 ZINC000070609445 361614778 /nfs/dbraw/zinc/61/47/78/361614778.db2.gz XQTFPZVYFZHFSW-SSDOTTSWSA-N 0 0 224.285 0.885 10 0 BCAERN O=S1(=O)CCN[C@H](c2ccco2)C1 ZINC000070627597 361680867 /nfs/dbraw/zinc/68/08/67/361680867.db2.gz VSBOZAPISCHEOE-ZETCQYMHSA-N 0 0 201.247 0.339 10 0 BCAERN O=S1(=O)CCN[C@H]2CCCCC[C@@H]21 ZINC000070627602 361681088 /nfs/dbraw/zinc/68/10/88/361681088.db2.gz VUTCAKLBERIRTD-IUCAKERBSA-N 0 0 203.307 0.706 10 0 BCAERN COC(=O)N1CCC[C@H](C(N)=S)C1 ZINC000070663548 361706593 /nfs/dbraw/zinc/70/65/93/361706593.db2.gz PGEXMCGBINBXCL-LURJTMIESA-N 0 0 202.279 0.751 10 0 BCAERN Nc1cc(C(=O)Nc2nccs2)[nH]n1 ZINC000070646774 361694853 /nfs/dbraw/zinc/69/48/53/361694853.db2.gz YBCHIKPRNMWPQJ-UHFFFAOYSA-N 0 0 209.234 0.701 10 0 BCAERN [NH3+]C1CCN(Cc2ccoc2C(=O)[O-])CC1 ZINC000042429934 181345419 /nfs/dbraw/zinc/34/54/19/181345419.db2.gz XMPGVZXBGOAGLH-UHFFFAOYSA-N 0 0 224.260 0.901 10 0 BCAERN [NH3+]CC(=O)N1CCc2cc(C(=O)[O-])ccc21 ZINC000040480806 181349905 /nfs/dbraw/zinc/34/99/05/181349905.db2.gz ZYWVGDXCALRMKX-UHFFFAOYSA-N 0 0 220.228 0.233 10 0 BCAERN [NH3+]CC(=O)N1CC[C@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077482 181350969 /nfs/dbraw/zinc/35/09/69/181350969.db2.gz RETHAGHRCDEQKV-KCJUWKMLSA-N 0 0 226.276 0.049 10 0 BCAERN C[C@H](C(=O)N1CCO[C@@H](CO)C1)C(C)(F)F ZINC000328275983 363873030 /nfs/dbraw/zinc/87/30/30/363873030.db2.gz QUQLSDPJPZUIDR-HTQZYQBOSA-N 0 0 237.246 0.497 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1 ZINC000614627557 363911665 /nfs/dbraw/zinc/91/16/65/363911665.db2.gz LBVJYZMEBJKUOE-KNZXXDILSA-N 0 0 239.315 0.641 10 0 BCAERN CC(C)([C@@]1(O)[C@@H]2CCC[C@@H]21)S(C)(=O)=O ZINC000252583905 363894253 /nfs/dbraw/zinc/89/42/53/363894253.db2.gz YWMNUIWUZXGCQT-DIYOJNKTSA-N 0 0 218.318 0.971 10 0 BCAERN C=C/C=C/CCn1cc(N)c(C(N)=O)n1 ZINC000713761557 541302759 /nfs/dbraw/zinc/30/27/59/541302759.db2.gz YBFNYGDJDZWSOS-ONEGZZNKSA-N 0 0 206.249 0.697 10 0 BCAERN Cc1nonc1Cn1cccc(N)c1=O ZINC000069795325 541304299 /nfs/dbraw/zinc/30/42/99/541304299.db2.gz QOWCHZNQTULBDJ-UHFFFAOYSA-N 0 0 206.205 0.170 10 0 BCAERN Cc1cc(N)nn1CC(=O)N(C)C(C)C ZINC000300888807 541309801 /nfs/dbraw/zinc/30/98/01/541309801.db2.gz ODZBWEHESNLHQW-UHFFFAOYSA-N 0 0 210.281 0.641 10 0 BCAERN CNc1nc2n(n1)[C@H](C(F)F)CCN2 ZINC000234506585 541310580 /nfs/dbraw/zinc/31/05/80/541310580.db2.gz LUNIRAFVPBXEKK-BYPYZUCNSA-N 0 0 203.196 0.942 10 0 BCAERN CNc1nc2n(n1)[C@@H]([C@H]1CCCO1)CCN2 ZINC000234526822 541310967 /nfs/dbraw/zinc/31/09/67/541310967.db2.gz NGOMHFXCEMZTED-HTQZYQBOSA-N 0 0 223.280 0.856 10 0 BCAERN COC(=O)c1nnn2c1NC[C@H]1CCC[C@H]12 ZINC000234564927 541311549 /nfs/dbraw/zinc/31/15/49/541311549.db2.gz GKLJFQCLANDMIT-RNFRBKRXSA-N 0 0 222.248 0.831 10 0 BCAERN O=Cc1cc(N2C[C@H](CO)[C@H](O)C2)cs1 ZINC000306338179 541313037 /nfs/dbraw/zinc/31/30/37/541313037.db2.gz XGMYCQCRXRTTGR-GMSGAONNSA-N 0 0 227.285 0.350 10 0 BCAERN Nc1nn(CO[C@H]2CCOC2)cc1Cl ZINC000306325210 541313076 /nfs/dbraw/zinc/31/30/76/541313076.db2.gz QMGJFYLNFFZHMC-LURJTMIESA-N 0 0 217.656 0.882 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCOC2(C)C ZINC000307080198 541315022 /nfs/dbraw/zinc/31/50/22/541315022.db2.gz IHNSJTGAZAGULL-UWVGGRQHSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1nn(C)c(N2C[C@@H]3C[C@@H]3C2)c1C=O ZINC000307618846 541315993 /nfs/dbraw/zinc/31/59/93/541315993.db2.gz UXDLMEFOABTCCC-DTORHVGOSA-N 0 0 205.261 0.997 10 0 BCAERN CC(C)=CCCn1cc(N)c(=O)[nH]c1=O ZINC000718548509 541316605 /nfs/dbraw/zinc/31/66/05/541316605.db2.gz ILKDITHRDOMEOP-UHFFFAOYSA-N 0 0 209.249 0.887 10 0 BCAERN [NH3+]CC(=O)N[C@H](CC1CCCCC1)C(=O)[O-] ZINC000090608358 181353768 /nfs/dbraw/zinc/35/37/68/181353768.db2.gz IKYDBDOVGHXKBR-SECBINFHSA-N 0 0 228.292 0.485 10 0 BCAERN Nc1cc(Br)c(=O)n(CCCO)c1 ZINC000087606937 541328439 /nfs/dbraw/zinc/32/84/39/541328439.db2.gz NCYWIIILUJMHLQ-UHFFFAOYSA-N 0 0 247.092 0.575 10 0 BCAERN [NH3+]CC(=O)Nc1cc(Cl)ccc1C(=O)[O-] ZINC000040471564 181355018 /nfs/dbraw/zinc/35/50/18/181355018.db2.gz FUMMYGIBRXLZJT-UHFFFAOYSA-N 0 0 228.635 0.935 10 0 BCAERN Cc1c(Cl)cnn1[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000725256051 541332701 /nfs/dbraw/zinc/33/27/01/541332701.db2.gz QMICEPQOTHGFDG-VDTYLAMSSA-N 0 0 217.656 0.818 10 0 BCAERN [NH3+]CC(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000040473752 181355582 /nfs/dbraw/zinc/35/55/82/181355582.db2.gz OGVHGGPIWREMFS-UHFFFAOYSA-N 0 0 212.180 0.421 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(CCC(=O)[O-])cc1 ZINC000001646295 181355599 /nfs/dbraw/zinc/35/55/99/181355599.db2.gz WVQGYRRSLHTWPZ-UHFFFAOYSA-N 0 0 222.244 0.601 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(F)cc1C(=O)[O-] ZINC000040479906 181355624 /nfs/dbraw/zinc/35/56/24/181355624.db2.gz KFPMYUGJLISYOL-UHFFFAOYSA-N 0 0 212.180 0.421 10 0 BCAERN CC(C)(C)NC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000630396324 364121905 /nfs/dbraw/zinc/12/19/05/364121905.db2.gz AJNARVOMROLPGC-SFYZADRCSA-N 0 0 216.281 0.234 10 0 BCAERN CCCCNC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000630401561 364129841 /nfs/dbraw/zinc/12/98/41/364129841.db2.gz ZTBCCDDQLMTOKL-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN CC1(C(=O)NC[C@H](O)[C@H]2COC(C)(C)O2)CC1 ZINC000725268965 541338722 /nfs/dbraw/zinc/33/87/22/541338722.db2.gz IRQCYGMCPJOVGY-DTWKUNHWSA-N 0 0 243.303 0.415 10 0 BCAERN CCOC(=O)C(=O)N[C@H]1COC[C@H]1C1CC1 ZINC000725269735 541339261 /nfs/dbraw/zinc/33/92/61/541339261.db2.gz QCZTWTPNIPQBLH-IUCAKERBSA-N 0 0 227.260 0.091 10 0 BCAERN [NH3+]CC1(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CCCCC1 ZINC000630577795 364275063 /nfs/dbraw/zinc/27/50/63/364275063.db2.gz YZCVFMNZCGFHFW-RKDXNWHRSA-N 0 0 240.303 0.485 10 0 BCAERN CCCC[C@H](NC(=O)[C@@H](C)[NH2+]CC)C(=O)[O-] ZINC000630571053 364266482 /nfs/dbraw/zinc/26/64/82/364266482.db2.gz IAVBCXTULVKFMF-BDAKNGLRSA-N 0 0 230.308 0.744 10 0 BCAERN O=C(NC[C@@H]1CCC(=O)N1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250663321 364231136 /nfs/dbraw/zinc/23/11/36/364231136.db2.gz QYRFMVPCFWYJIL-JXUBOQSCSA-N 0 0 222.288 0.427 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCCC(=O)NC1CC1 ZINC000170806593 364287811 /nfs/dbraw/zinc/28/78/11/364287811.db2.gz AZBOUPCWAGWDHO-WCBMZHEXSA-N 0 0 239.319 0.753 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCC[C@@H]2C[C@@H]21)C(N)=O ZINC000615108862 364499090 /nfs/dbraw/zinc/49/90/90/364499090.db2.gz RQZZBSWAFPHSTL-IMSYWVGJSA-N 0 0 224.304 0.803 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCC[C@H]2C[C@H]21)C(N)=O ZINC000615108866 364499124 /nfs/dbraw/zinc/49/91/24/364499124.db2.gz RQZZBSWAFPHSTL-JLIMGVALSA-N 0 0 224.304 0.803 10 0 BCAERN Cc1cc(=O)[nH]c(SCC(C)(C)O)n1 ZINC000037697268 364532270 /nfs/dbraw/zinc/53/22/70/364532270.db2.gz CNUJZFPGDFPGRL-UHFFFAOYSA-N 0 0 214.290 0.941 10 0 BCAERN CC(C)S[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000037697402 364532540 /nfs/dbraw/zinc/53/25/40/364532540.db2.gz CHOGMMGTZKBPJH-RNFRBKRXSA-N 0 0 210.320 0.286 10 0 BCAERN [NH3+]CCC(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000054302848 181366216 /nfs/dbraw/zinc/36/62/16/181366216.db2.gz FTLWKOWZWKYMBU-MRVPVSSYSA-N 0 0 214.265 0.049 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cccc(N)c1=O ZINC000308801099 541367712 /nfs/dbraw/zinc/36/77/12/541367712.db2.gz MNMNMQKEVKRWAS-VIFPVBQESA-N 0 0 210.277 0.838 10 0 BCAERN [NH3+]CCC(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070501564 181369160 /nfs/dbraw/zinc/36/91/60/181369160.db2.gz JZFLYLQSHRNSAH-HTQZYQBOSA-N 0 0 214.265 0.095 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000042431786 181368919 /nfs/dbraw/zinc/36/89/19/181368919.db2.gz AKJPNGDPWAOODL-UHFFFAOYSA-N 0 0 224.216 0.378 10 0 BCAERN [NH3+]CCC(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000040472722 181369035 /nfs/dbraw/zinc/36/90/35/181369035.db2.gz UBYSCKLGIURIKL-UHFFFAOYSA-N 0 0 224.216 0.378 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@@H]1C[C@H](C)CC[NH2+]1 ZINC000167435454 364792691 /nfs/dbraw/zinc/79/26/91/364792691.db2.gz XRQHSXUKWBQVCT-VGMNWLOBSA-N 0 0 228.292 0.306 10 0 BCAERN CCOC(=O)[C@H]1O[C@]12CCCS(=O)(=O)CC2 ZINC000669383998 541437323 /nfs/dbraw/zinc/43/73/23/541437323.db2.gz MGVPUCVXPXARID-SCZZXKLOSA-N 0 0 248.300 0.286 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)NCCCF ZINC000154451382 541438291 /nfs/dbraw/zinc/43/82/91/541438291.db2.gz PUYRZWQWPPEEBA-MRVPVSSYSA-N 0 0 242.250 0.874 10 0 BCAERN [NH3+]CCN1CCc2ccc(C(=O)[O-])cc2C1 ZINC000082800758 181393407 /nfs/dbraw/zinc/39/34/07/181393407.db2.gz ZRBVYCPOIRNDRC-UHFFFAOYSA-N 0 0 220.272 0.702 10 0 BCAERN [NH3+]CCNC(=O)Nc1ccccc1C(=O)[O-] ZINC000042420531 181394485 /nfs/dbraw/zinc/39/44/85/181394485.db2.gz CRWDKNDQCKDGQO-UHFFFAOYSA-N 0 0 223.232 0.465 10 0 BCAERN [NH3+]CCNC(=O)c1ccccc1C(=O)[O-] ZINC000037996470 181395361 /nfs/dbraw/zinc/39/53/61/181395361.db2.gz HXCUAZZEEAUCLW-UHFFFAOYSA-N 0 0 208.217 0.073 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CCCNC(C)=O ZINC000171343780 365192711 /nfs/dbraw/zinc/19/27/11/365192711.db2.gz RAZNPHOJSSOALA-NSHDSACASA-N 0 0 242.319 0.540 10 0 BCAERN COC[C@H](C)CNC(=O)[C@H](C)COC ZINC000171533643 365212833 /nfs/dbraw/zinc/21/28/33/365212833.db2.gz NCPKMACEAGONCM-RKDXNWHRSA-N 0 0 203.282 0.668 10 0 BCAERN Cc1cn(CC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000028047274 370808746 /nfs/dbraw/zinc/80/87/46/370808746.db2.gz ZULUZJCLPFOEHT-UHFFFAOYSA-N 0 0 244.250 0.728 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CC[C@H](CO)C1 ZINC000675060396 541463329 /nfs/dbraw/zinc/46/33/29/541463329.db2.gz YMDGNKBFTZNXFS-IUCAKERBSA-N 0 0 221.322 0.475 10 0 BCAERN O[C@@H]1CC[NH2+]C[C@@H]1NCc1ccccc1 ZINC000675060628 541464276 /nfs/dbraw/zinc/46/42/76/541464276.db2.gz JXPVIKVXPQNYKM-NWDGAFQWSA-N 0 0 206.289 0.499 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)C[C@@H]2CO)s1 ZINC000675064002 541466040 /nfs/dbraw/zinc/46/60/40/541466040.db2.gz FCTLIGMOZLKFPP-HTQZYQBOSA-N 0 0 227.285 0.493 10 0 BCAERN O=Cc1ccc(N2C[C@@H]3C[C@H]2CO3)nc1 ZINC000675064207 541466331 /nfs/dbraw/zinc/46/63/31/541466331.db2.gz XMVRIBDEHZEUKN-UWVGGRQHSA-N 0 0 204.229 0.872 10 0 BCAERN C[C@@H]1C[C@H](O)CN1c1ccc(C=O)nc1 ZINC000675064704 541466604 /nfs/dbraw/zinc/46/66/04/541466604.db2.gz PZYKEYKVKUYLAU-KCJUWKMLSA-N 0 0 206.245 0.854 10 0 BCAERN CN(c1ccc(C=O)s1)[C@@H]1COC[C@H]1O ZINC000675064843 541466959 /nfs/dbraw/zinc/46/69/59/541466959.db2.gz VBQYTWWRGHBIRQ-RKDXNWHRSA-N 0 0 227.285 0.757 10 0 BCAERN COC(=O)c1cccc(Cn2ccc(C=O)n2)n1 ZINC000675066288 541467376 /nfs/dbraw/zinc/46/73/76/541467376.db2.gz KYVLFRNNHNPLPD-UHFFFAOYSA-N 0 0 245.238 0.926 10 0 BCAERN C[C@H]1CC[C@@H](Cn2cc(N)ccc2=O)O1 ZINC000232000446 541503834 /nfs/dbraw/zinc/50/38/34/541503834.db2.gz KMESIAHNQJXDIF-WPRPVWTQSA-N 0 0 208.261 0.998 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H](C(F)F)CCN2 ZINC000232307716 541504150 /nfs/dbraw/zinc/50/41/50/541504150.db2.gz HXGJHKVDRCZMGR-BYPYZUCNSA-N 0 0 232.190 0.687 10 0 BCAERN CC(C)=CCn1c(=O)c(N)cn(C)c1=O ZINC000232554891 541504592 /nfs/dbraw/zinc/50/45/92/541504592.db2.gz FPUTUYYOULBDFK-UHFFFAOYSA-N 0 0 209.249 0.095 10 0 BCAERN c1cc([C@@H]2CNc3nnnn3C2)ccn1 ZINC000232557466 541504731 /nfs/dbraw/zinc/50/47/31/541504731.db2.gz APTSGCXYBVMIPG-MRVPVSSYSA-N 0 0 202.221 0.277 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(C)nn2C1 ZINC000233990489 541510941 /nfs/dbraw/zinc/51/09/41/541510941.db2.gz NKXWEFMNZUNAGD-SSDOTTSWSA-N 0 0 210.237 0.191 10 0 BCAERN CC[C@H]1[C@H](C)CNc2cc(C(N)=O)nn21 ZINC000234082500 541511602 /nfs/dbraw/zinc/51/16/02/541511602.db2.gz XYVWQASVIMALRT-SVRRBLITSA-N 0 0 208.265 0.995 10 0 BCAERN C[NH2+][C@H](CC(=O)OCc1ccccc1)C(=O)[O-] ZINC000145421125 541512240 /nfs/dbraw/zinc/51/22/40/541512240.db2.gz CIIIJWBPAHTCHV-SNVBAGLBSA-N 0 0 237.255 0.793 10 0 BCAERN CCOC(=O)[C@H]1CNc2c(C)cnn2C1 ZINC000233691566 541508625 /nfs/dbraw/zinc/50/86/25/541508625.db2.gz LDAGRJGUQIALJJ-QMMMGPOBSA-N 0 0 209.249 0.796 10 0 BCAERN CC[C@@H]1[C@@H](C)CNc2cc(C(N)=O)nn21 ZINC000233928906 541509722 /nfs/dbraw/zinc/50/97/22/541509722.db2.gz XYVWQASVIMALRT-POYBYMJQSA-N 0 0 208.265 0.995 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(C)nn2[C@@H]1C ZINC000233692692 541509952 /nfs/dbraw/zinc/50/99/52/541509952.db2.gz SZJSSUSDBZLFRL-SVRRBLITSA-N 0 0 224.264 0.752 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1nccs1 ZINC000184005341 367060192 /nfs/dbraw/zinc/06/01/92/367060192.db2.gz QKLHVUKJFDSDIR-HTQZYQBOSA-N 0 0 214.290 0.071 10 0 BCAERN CNC(=O)CC(=O)N1CCS[C@@H](C)C1 ZINC000185183808 367125345 /nfs/dbraw/zinc/12/53/45/367125345.db2.gz BXCSHDFWKOONSO-ZETCQYMHSA-N 0 0 216.306 0.086 10 0 BCAERN CC(=O)CC(=O)Nc1ccc(=O)n(C)c1 ZINC000037790741 367526006 /nfs/dbraw/zinc/52/60/06/367526006.db2.gz GQBDSWZCEVPGSJ-UHFFFAOYSA-N 0 0 208.217 0.303 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H]3CC[C@@H](O)[C@H]3C2)nn1C ZINC000384714630 367720700 /nfs/dbraw/zinc/72/07/00/367720700.db2.gz OBPDVGOEPDBGHF-JBLDHEPKSA-N 0 0 249.314 0.571 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385012538 367772032 /nfs/dbraw/zinc/77/20/32/367772032.db2.gz NNDWRWFGBIMSFR-XWLWVQCSSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000385012533 367772095 /nfs/dbraw/zinc/77/20/95/367772095.db2.gz NNDWRWFGBIMSFR-RCWTZXSCSA-N 0 0 227.304 0.783 10 0 BCAERN CCCOCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000384969952 367767385 /nfs/dbraw/zinc/76/73/85/367767385.db2.gz IHEMNNHQMGAMKZ-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCc1nnc(N2C[C@H](O)C[C@@H]2C)nc1CC ZINC000384967860 367767397 /nfs/dbraw/zinc/76/73/97/367767397.db2.gz VEBUKWGSBJFUPJ-DTWKUNHWSA-N 0 0 236.319 0.956 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCCC2(CC1)OCCO2 ZINC000117179079 370880456 /nfs/dbraw/zinc/88/04/56/370880456.db2.gz MHZQYURAVYGEHW-VIFPVBQESA-N 0 0 215.249 0.476 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](O)[C@H]2C)O1 ZINC000385094380 367788527 /nfs/dbraw/zinc/78/85/27/367788527.db2.gz YNOKGCFLWQXPJR-GWOFURMSSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1OCC[C@@H]1[N@H+](C)[C@@H]1CC[C@H]1C(=O)[O-] ZINC000252744830 367906051 /nfs/dbraw/zinc/90/60/51/367906051.db2.gz OIQQGVKUZFTVIW-QCLAVDOMSA-N 0 0 213.277 0.959 10 0 BCAERN COc1cc(CN[C@@H]2CCCNC2=O)sn1 ZINC000399182699 367897184 /nfs/dbraw/zinc/89/71/84/367897184.db2.gz PGSAPCRMXVVCCO-MRVPVSSYSA-N 0 0 241.316 0.520 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000387112162 368051992 /nfs/dbraw/zinc/05/19/92/368051992.db2.gz IVRFZSJLILPSSN-AEJSXWLSSA-N 0 0 224.304 0.770 10 0 BCAERN O=C([O-])[C@H]1CC(=O)N(CC[NH+]2CCCC2)C1 ZINC000038409958 368245052 /nfs/dbraw/zinc/24/50/52/368245052.db2.gz FMPRHAJDAAZPAS-VIFPVBQESA-N 0 0 226.276 0.015 10 0 BCAERN Cc1nccc(C(=O)N[C@@H]2CCC[C@H](O)C2)n1 ZINC000615694558 368208379 /nfs/dbraw/zinc/20/83/79/368208379.db2.gz JUAHQTFOBBTWDN-ZJUUUORDSA-N 0 0 235.287 0.818 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)[nH]n1 ZINC000615694591 368208460 /nfs/dbraw/zinc/20/84/60/368208460.db2.gz NBMPONKQGDYDFZ-BDAKNGLRSA-N 0 0 223.276 0.751 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)nn1C ZINC000615694614 368208766 /nfs/dbraw/zinc/20/87/66/368208766.db2.gz PCVFDOOIDXAUBL-VHSXEESVSA-N 0 0 237.303 0.762 10 0 BCAERN COC(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 ZINC000098193287 368338106 /nfs/dbraw/zinc/33/81/06/368338106.db2.gz QOCZHBXRYBFVFY-UHFFFAOYSA-N 0 0 220.184 0.003 10 0 BCAERN O=C1Cc2c(ccc3c2O[C@H](CO)CO3)N1 ZINC000141348129 368348151 /nfs/dbraw/zinc/34/81/51/368348151.db2.gz GGBFHOQAJFZFMQ-ZCFIWIBFSA-N 0 0 221.212 0.313 10 0 BCAERN CCOC(=O)C[C@@H]1C[C@H](CO)OC(C)(C)O1 ZINC000147417707 368351124 /nfs/dbraw/zinc/35/11/24/368351124.db2.gz CHYUYMSRHNTVHQ-DTWKUNHWSA-N 0 0 232.276 0.842 10 0 BCAERN CCOC(=O)Cc1ccc2c(c1)C(=O)C(=O)N2 ZINC000204594621 368354127 /nfs/dbraw/zinc/35/41/27/368354127.db2.gz MGGRRXFPHDNBQF-UHFFFAOYSA-N 0 0 233.223 0.927 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])C[C@H]1C ZINC000253077271 368471233 /nfs/dbraw/zinc/47/12/33/368471233.db2.gz RZHYICTVORDHNE-IWSPIJDZSA-N 0 0 200.282 0.376 10 0 BCAERN C[C@@H](O)C[C@@H](C)NC(=O)[C@H]1CCCO1 ZINC000164044862 202852325 /nfs/dbraw/zinc/85/23/25/202852325.db2.gz JEHQILDADPQVFS-IWSPIJDZSA-N 0 0 201.266 0.441 10 0 BCAERN CC[C@@H](CO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000164055352 202855524 /nfs/dbraw/zinc/85/55/24/202855524.db2.gz XBMKIJCLRJDHQH-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN Nc1nnc(CCCCc2nnc(N)o2)o1 ZINC000082291575 368665826 /nfs/dbraw/zinc/66/58/26/368665826.db2.gz MIMHLMWXWNPRHF-UHFFFAOYSA-N 0 0 224.224 0.182 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@H]1C[NH2+]C[C@H]1C ZINC000082559922 368693101 /nfs/dbraw/zinc/69/31/01/368693101.db2.gz ZQPMMPZBEPEUTL-RKDXNWHRSA-N 0 0 228.292 0.165 10 0 BCAERN O=C(c1ccsn1)N1CC[C@@H](CCO)C1 ZINC000622452790 370925624 /nfs/dbraw/zinc/92/56/24/370925624.db2.gz XPXMGFVJVOGJFX-QMMMGPOBSA-N 0 0 226.301 0.988 10 0 BCAERN O=C(ON1C(=O)CCC1=O)[C@H]1CCCOC1 ZINC000114747531 368950816 /nfs/dbraw/zinc/95/08/16/368950816.db2.gz JPSJBVNIHGQGNR-ZETCQYMHSA-N 0 0 227.216 0.020 10 0 BCAERN c1cc(-c2noc(-c3cncnc3)n2)cnn1 ZINC000116131114 369021926 /nfs/dbraw/zinc/02/19/26/369021926.db2.gz SXTLSYOEVLEDKM-UHFFFAOYSA-N 0 0 226.199 0.984 10 0 BCAERN CC(=O)C[C@H]1C(=O)CCN(C(C)C)C1=O ZINC000616221032 369063816 /nfs/dbraw/zinc/06/38/16/369063816.db2.gz FZIUSYRBJXSHMQ-VIFPVBQESA-N 0 0 211.261 0.792 10 0 BCAERN CC(=O)C[C@@H]1C(=O)CCN(C(C)C)C1=O ZINC000616221031 369063887 /nfs/dbraw/zinc/06/38/87/369063887.db2.gz FZIUSYRBJXSHMQ-SECBINFHSA-N 0 0 211.261 0.792 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](OC(F)(F)F)C1 ZINC000616612093 369101405 /nfs/dbraw/zinc/10/14/05/369101405.db2.gz NEOHRFNABKGDBY-RXMQYKEDSA-N 0 0 233.211 0.557 10 0 BCAERN NC(=O)N1CCc2ccccc2[C@@H]1c1cn[nH]n1 ZINC000616693359 369115763 /nfs/dbraw/zinc/11/57/63/369115763.db2.gz YKASOCDGNNXGQJ-LLVKDONJSA-N 0 0 243.270 0.831 10 0 BCAERN O[C@H]1C=CO[C@H](COCc2ccccc2)[C@H]1O ZINC000106381815 369110279 /nfs/dbraw/zinc/11/02/79/369110279.db2.gz RHDGBCAJRWMYHR-XQQFMLRXSA-N 0 0 236.267 0.838 10 0 BCAERN OCCN1CCCO[C@H](c2cnoc2)C1 ZINC000616678453 369111121 /nfs/dbraw/zinc/11/11/21/369111121.db2.gz GQNFMFKIXJWQAL-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN C[C@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616691630 369114593 /nfs/dbraw/zinc/11/45/93/369114593.db2.gz OWYCHFGCOHACFM-ZETCQYMHSA-N 0 0 227.289 0.511 10 0 BCAERN CC(C)(F)CCNC(=O)[C@H]1CNC(=O)C1 ZINC000618407349 369139389 /nfs/dbraw/zinc/13/93/89/369139389.db2.gz CHBXCFLYORBCKX-SSDOTTSWSA-N 0 0 216.256 0.377 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@H]1O ZINC000387740517 369220559 /nfs/dbraw/zinc/22/05/59/369220559.db2.gz XHOZWAMLKZRENU-KAMPLNKDSA-N 0 0 209.289 0.872 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)c2cnn(C)c2)O1 ZINC000156179275 326221479 /nfs/dbraw/zinc/22/14/79/326221479.db2.gz ZDFKHSDMRSLLOG-WCBMZHEXSA-N 0 0 223.276 0.950 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000619119813 369289912 /nfs/dbraw/zinc/28/99/12/369289912.db2.gz AUEURMLGCIAAQC-UTLUCORTSA-N 0 0 240.303 0.148 10 0 BCAERN CSCCC(=O)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404072292 369418728 /nfs/dbraw/zinc/41/87/28/369418728.db2.gz PLASDLQNKSXMQH-NXEZZACHSA-N 0 0 244.360 0.329 10 0 BCAERN CCCCC(=O)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000404065236 369419132 /nfs/dbraw/zinc/41/91/32/369419132.db2.gz NQWUCCKKETUQCO-GHMZBOCLSA-N 0 0 226.320 0.766 10 0 BCAERN CC1(C(=O)N2CC[C@@H]3OCC[NH2+][C@@H]3C2)CC1 ZINC000404063215 369419205 /nfs/dbraw/zinc/41/92/05/369419205.db2.gz MZCFJWCOUSNZER-ZJUUUORDSA-N 0 0 224.304 0.376 10 0 BCAERN O=C(NCCCc1nnc[nH]1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250724088 369583547 /nfs/dbraw/zinc/58/35/47/369583547.db2.gz BPAUISOVEHFCOE-ILWJIGKKSA-N 0 0 234.303 0.900 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CC[C@H](CO)C1 ZINC000250866574 369614513 /nfs/dbraw/zinc/61/45/13/369614513.db2.gz RNSVUISZINNEBW-MMWGEVLESA-N 0 0 209.289 0.873 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(=O)N(C)C ZINC000251073774 369650758 /nfs/dbraw/zinc/65/07/58/369650758.db2.gz ZLUUCHQBNYQPFN-DOLQZWNJSA-N 0 0 224.304 0.625 10 0 BCAERN O=C(CCn1cncn1)N[C@@H]1CCC[C@@H](O)C1 ZINC000620195490 369761370 /nfs/dbraw/zinc/76/13/70/369761370.db2.gz HYBUSRMYDZBBAU-NXEZZACHSA-N 0 0 238.291 0.088 10 0 BCAERN O=C(CCn1cncn1)N[C@H]1CCC[C@H](O)C1 ZINC000620195491 369761727 /nfs/dbraw/zinc/76/17/27/369761727.db2.gz HYBUSRMYDZBBAU-UWVGGRQHSA-N 0 0 238.291 0.088 10 0 BCAERN CC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H]1CNC(=O)C1 ZINC000620434478 369875656 /nfs/dbraw/zinc/87/56/56/369875656.db2.gz RIWXAKWGPNPZRL-OCPDBYLZSA-N 0 0 236.315 0.912 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](C)[C@](C)(CO)C1 ZINC000620469479 369893428 /nfs/dbraw/zinc/89/34/28/369893428.db2.gz KQEMFZHRDUWJPR-DCQANWLSSA-N 0 0 241.331 0.888 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccccn1 ZINC000620890672 370046877 /nfs/dbraw/zinc/04/68/77/370046877.db2.gz MLYJLHXXWSMVGH-UHFFFAOYSA-N 0 0 206.245 0.582 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)NC1CC(CO)C1 ZINC000620882620 370038713 /nfs/dbraw/zinc/03/87/13/370038713.db2.gz WBVQRKSTTCSXPI-AUXWQGHOSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)NC1CC(CO)C1 ZINC000620882622 370038723 /nfs/dbraw/zinc/03/87/23/370038723.db2.gz WBVQRKSTTCSXPI-SEZDTBSWSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc[nH]c1=O ZINC000620886699 370042740 /nfs/dbraw/zinc/04/27/40/370042740.db2.gz FFKLNAQYVJKXSD-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN CN(C)c1ccc(C(=O)NC2CC(CO)C2)cn1 ZINC000620887481 370043758 /nfs/dbraw/zinc/04/37/58/370043758.db2.gz XSGFABSKEHUZMG-UHFFFAOYSA-N 0 0 249.314 0.648 10 0 BCAERN Cc1cc(C)n(CC(=O)NC2CC(CO)C2)n1 ZINC000620888140 370044111 /nfs/dbraw/zinc/04/41/11/370044111.db2.gz WARZQMMDNJXTRG-UHFFFAOYSA-N 0 0 237.303 0.387 10 0 BCAERN CNC(=O)CN1CCO[C@@H](c2nccs2)C1 ZINC000111691639 370172323 /nfs/dbraw/zinc/17/23/23/370172323.db2.gz FBWXRPRDSKZRFA-MRVPVSSYSA-N 0 0 241.316 0.262 10 0 BCAERN CCNc1ncc(C(=O)N[C@@H]2C[C@H]2CO)s1 ZINC000309675067 370242901 /nfs/dbraw/zinc/24/29/01/370242901.db2.gz XLOLODHYEPXTHU-NKWVEPMBSA-N 0 0 241.316 0.686 10 0 BCAERN CC(C)C(=O)NCCNC(=O)N[C@@H]1C[C@@H]1C ZINC000075981894 370197544 /nfs/dbraw/zinc/19/75/44/370197544.db2.gz PGMYSGGIQSQHRP-DTWKUNHWSA-N 0 0 227.308 0.466 10 0 BCAERN Cc1nc(C)c(F)c(NCCNC(N)=O)n1 ZINC000309868837 370269650 /nfs/dbraw/zinc/26/96/50/370269650.db2.gz PTOWPOVWAXPARD-UHFFFAOYSA-N 0 0 227.243 0.313 10 0 BCAERN O=C(NCC[C@@H]1CC1(F)F)[C@@H]1COCCN1 ZINC000621674036 370427010 /nfs/dbraw/zinc/42/70/10/370427010.db2.gz MAHRDMHTRFJGEH-SFYZADRCSA-N 0 0 234.246 0.136 10 0 BCAERN COC(=O)CC[C@@H](CC(=O)OC)C(=O)OC ZINC000114025640 370539319 /nfs/dbraw/zinc/53/93/19/370539319.db2.gz DVHJCQNSPXZHEC-ZETCQYMHSA-N 0 0 232.232 0.292 10 0 BCAERN COc1cccc2c1[nH]c(=O)n(C)c2=O ZINC000215315781 370529393 /nfs/dbraw/zinc/52/93/93/370529393.db2.gz IBAILYSPZIWYRI-UHFFFAOYSA-N 0 0 206.201 0.235 10 0 BCAERN O=C(c1ccncc1F)N1CC[C@@H]2NC(=O)C[C@H]21 ZINC000248073239 259546308 /nfs/dbraw/zinc/54/63/08/259546308.db2.gz ZBMHUXJROAJSLH-VHSXEESVSA-N 0 0 249.245 0.324 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccccc1 ZINC000013356712 371046988 /nfs/dbraw/zinc/04/69/88/371046988.db2.gz IBWVMUOUWVYUMN-SNVBAGLBSA-N 0 0 218.256 0.695 10 0 BCAERN CN(C[C@H]1CCn2ccnc2C1)S(C)(=O)=O ZINC000328640105 371134724 /nfs/dbraw/zinc/13/47/24/371134724.db2.gz XDKDJTXWSLMCNS-VIFPVBQESA-N 0 0 243.332 0.337 10 0 BCAERN NNC1=NC(=O)[C@@H](c2ccccc2)S1 ZINC000007881337 181516633 /nfs/dbraw/zinc/51/66/33/181516633.db2.gz OAAIBGRHEAMLBZ-SSDOTTSWSA-N 0 0 207.258 0.820 10 0 BCAERN CC[C@H](Nc1cc(C#N)ncn1)C(N)=O ZINC000389840999 371177555 /nfs/dbraw/zinc/17/75/55/371177555.db2.gz JKBIATQZESSJGA-ZETCQYMHSA-N 0 0 205.221 0.024 10 0 BCAERN NS(=O)(=O)c1ccccc1OC1CC1 ZINC000095723312 181531311 /nfs/dbraw/zinc/53/13/11/181531311.db2.gz FAAFPHPEBJIHFE-UHFFFAOYSA-N 0 0 213.258 0.875 10 0 BCAERN NS(=O)(=O)c1nc(Cl)ccc1OC1CC1 ZINC000095742239 181532545 /nfs/dbraw/zinc/53/25/45/181532545.db2.gz BSHXHRAFVLYGMN-UHFFFAOYSA-N 0 0 248.691 0.924 10 0 BCAERN N[C@@H](CCO)c1nc(-c2ccco2)no1 ZINC000054445320 181545123 /nfs/dbraw/zinc/54/51/23/181545123.db2.gz SFLHUBIFTNGCBV-LURJTMIESA-N 0 0 209.205 0.712 10 0 BCAERN [NH3+][C@@H](Cc1ccc(Cl)cn1)C(=O)[O-] ZINC000083283657 181553565 /nfs/dbraw/zinc/55/35/65/181553565.db2.gz KVPJWMAKACNVGD-ZETCQYMHSA-N 0 0 200.625 0.689 10 0 BCAERN [NH3+][C@H](COS(=O)(=O)[O-])Cc1ccccc1 ZINC000097758247 181621776 /nfs/dbraw/zinc/62/17/76/181621776.db2.gz LHQMNZCLMGUAMY-VIFPVBQESA-N 0 0 231.273 0.376 10 0 BCAERN Nc1cc(N)cc(C(=O)NCC2CC2)c1 ZINC000040292800 181688287 /nfs/dbraw/zinc/68/82/87/181688287.db2.gz CNYQTDDYVMWLDQ-UHFFFAOYSA-N 0 0 205.261 0.991 10 0 BCAERN Nc1cc2c(cc1OCCCO)OCCO2 ZINC000036925288 181692970 /nfs/dbraw/zinc/69/29/70/181692970.db2.gz LEUCMQXYLHWQEV-UHFFFAOYSA-N 0 0 225.244 0.801 10 0 BCAERN Nc1ccc(=O)n(CC(=O)NCC2CCC2)c1 ZINC000061090432 181699246 /nfs/dbraw/zinc/69/92/46/181699246.db2.gz GPGDWAIWAKVTCA-UHFFFAOYSA-N 0 0 235.287 0.347 10 0 BCAERN Nc1ccc(Cl)c(CN2CCNC(=O)C2)n1 ZINC000061630733 181708184 /nfs/dbraw/zinc/70/81/84/181708184.db2.gz UHRIHFKONNLHJN-UHFFFAOYSA-N 0 0 240.694 0.249 10 0 BCAERN Nc1cccc(C(=O)N(CCO)C2CC2)n1 ZINC000051072427 181740040 /nfs/dbraw/zinc/74/00/40/181740040.db2.gz HHTDPEBJWZNDSP-UHFFFAOYSA-N 0 0 221.260 0.261 10 0 BCAERN Nc1cccc(OCc2nc(N)nc(N)n2)c1 ZINC000038054947 181746834 /nfs/dbraw/zinc/74/68/34/181746834.db2.gz NAIIUVPRBYJRQX-UHFFFAOYSA-N 0 0 232.247 0.197 10 0 BCAERN CN1CC[C@H]([N@@H+]2CCC[C@@]2(C)C(=O)[O-])C1 ZINC000226461260 371504510 /nfs/dbraw/zinc/50/45/10/371504510.db2.gz DNSCVLSSMQUJGI-ONGXEEELSA-N 0 0 212.293 0.630 10 0 BCAERN Nc1ccnc2c1c(CO)nn2[C@H]1CCOC1 ZINC000095930023 181765817 /nfs/dbraw/zinc/76/58/17/181765817.db2.gz KRZVLQRXOIPWKN-ZETCQYMHSA-N 0 0 234.259 0.467 10 0 BCAERN CO[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@@H]1O ZINC000022062841 371515723 /nfs/dbraw/zinc/51/57/23/371515723.db2.gz UONDNTMXANWPHZ-QVWMKHDWSA-N 0 0 218.249 0.259 10 0 BCAERN C[C@@]1(CN2CNCC2=O)CCCS1 ZINC000131104084 371558905 /nfs/dbraw/zinc/55/89/05/371558905.db2.gz RMUJRBJRARVQPT-VIFPVBQESA-N 0 0 200.307 0.661 10 0 BCAERN Nc1cnccc1S(=O)(=O)C[C@H]1CCOC1 ZINC000050472225 181771382 /nfs/dbraw/zinc/77/13/82/181771382.db2.gz FHSYWQPXIPOSFH-QMMMGPOBSA-N 0 0 242.300 0.474 10 0 BCAERN C[C@@H]1C(=O)NC(=O)C[C@@H]1c1nccs1 ZINC000161786542 371563649 /nfs/dbraw/zinc/56/36/49/371563649.db2.gz GAYPLRQHSOWPKT-WDSKDSINSA-N 0 0 210.258 0.909 10 0 BCAERN CCN1C(=O)[C@@H]2C[C@]2(c2ccc(N)cc2)C1=O ZINC000028091424 371568449 /nfs/dbraw/zinc/56/84/49/371568449.db2.gz BRNHZIHRHWDZMX-GXFFZTMASA-N 0 0 230.267 0.915 10 0 BCAERN [NH3+][C@@H]1CCC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000161835390 371570543 /nfs/dbraw/zinc/57/05/43/371570543.db2.gz CJGUJVIXALSNKP-PHDIDXHHSA-N 0 0 210.199 0.935 10 0 BCAERN [NH3+][C@@H]1CCC[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000161835635 371570792 /nfs/dbraw/zinc/57/07/92/371570792.db2.gz CJGUJVIXALSNKP-RITPCOANSA-N 0 0 210.199 0.935 10 0 BCAERN C[C@H]1CCCCC[C@@H]1NS(N)(=O)=O ZINC000161869492 371574964 /nfs/dbraw/zinc/57/49/64/371574964.db2.gz DDWUXMCQIUFVFE-YUMQZZPRSA-N 0 0 206.311 0.748 10 0 BCAERN CN(C)c1noc(-c2csc(N)n2)n1 ZINC000161906002 371580134 /nfs/dbraw/zinc/58/01/34/371580134.db2.gz PALPLYQHKFSDIQ-UHFFFAOYSA-N 0 0 211.250 0.841 10 0 BCAERN C[C@H](O)CCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225830400 371581745 /nfs/dbraw/zinc/58/17/45/371581745.db2.gz VGBQQOTZBPRGIO-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN Cn1ncnc1C1(O)CCC2(CC1)OCCO2 ZINC000302579007 371583338 /nfs/dbraw/zinc/58/33/38/371583338.db2.gz CDDFLDINQZUYOK-UHFFFAOYSA-N 0 0 239.275 0.320 10 0 BCAERN Nc1nc(-c2ccncc2)nc2nc[nH]c21 ZINC000027655371 181777107 /nfs/dbraw/zinc/77/71/07/181777107.db2.gz RHXNIWQLYSHZAY-UHFFFAOYSA-N 0 0 212.216 0.997 10 0 BCAERN Nc1nc(C(=O)N2CCCC[C@@H]2CO)cs1 ZINC000055185602 181779633 /nfs/dbraw/zinc/77/96/33/181779633.db2.gz JKZUITIFHLGRNY-SSDOTTSWSA-N 0 0 241.316 0.712 10 0 BCAERN OCCCc1nnc2cncc(Cl)n21 ZINC000162071001 371608748 /nfs/dbraw/zinc/60/87/48/371608748.db2.gz KLGJWBHJUWVGON-UHFFFAOYSA-N 0 0 212.640 0.703 10 0 BCAERN Nc1cnn(CC(=O)OC2CCCC2)c1 ZINC000041043816 181772293 /nfs/dbraw/zinc/77/22/93/181772293.db2.gz UREWTVDOAUEIEV-UHFFFAOYSA-N 0 0 209.249 0.951 10 0 BCAERN C[C@H]1C[C@@H](C(=O)N2CCCC(=O)C2)CO1 ZINC000162101731 371612553 /nfs/dbraw/zinc/61/25/53/371612553.db2.gz KANMVYWSWDPRSI-DTWKUNHWSA-N 0 0 211.261 0.603 10 0 BCAERN N[C@@]1(C(=O)c2cncc(F)c2)CCOC1 ZINC000226472305 371673246 /nfs/dbraw/zinc/67/32/46/371673246.db2.gz HQLNVVSJPLGEII-JTQLQIEISA-N 0 0 210.208 0.521 10 0 BCAERN CSCCN1C(=O)CNC(=O)C[C@H]1C ZINC000131587873 371629347 /nfs/dbraw/zinc/62/93/47/371629347.db2.gz JEZSYOHBMCWYSB-SSDOTTSWSA-N 0 0 216.306 0.086 10 0 BCAERN Cc1nc(CCn2nnnc2N)cs1 ZINC000226330605 371647106 /nfs/dbraw/zinc/64/71/06/371647106.db2.gz WYARYRZFAZJJRQ-UHFFFAOYSA-N 0 0 210.266 0.263 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1cccc(F)c1 ZINC000162309530 371653430 /nfs/dbraw/zinc/65/34/30/371653430.db2.gz ZDGNSVUMYPHUKY-LURJTMIESA-N 0 0 218.253 0.680 10 0 BCAERN CN1CC[C@@H]([N@@H+]2CCC[C@@H](C(=O)[O-])C2)C1 ZINC000226398217 371660777 /nfs/dbraw/zinc/66/07/77/371660777.db2.gz FXSVVDYKTDXGCC-NXEZZACHSA-N 0 0 212.293 0.487 10 0 BCAERN COC(=O)c1nn2ncccc2c1C(=O)OC ZINC000216159444 371706431 /nfs/dbraw/zinc/70/64/31/371706431.db2.gz FRYSHKXXFNHXPU-UHFFFAOYSA-N 0 0 235.199 0.303 10 0 BCAERN CN1CC[C@H](Oc2ccc(F)nc2)C1=O ZINC000162556004 371711774 /nfs/dbraw/zinc/71/17/74/371711774.db2.gz OBUJEAHGPBWSPH-QMMMGPOBSA-N 0 0 210.208 0.830 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)CCO)[C@@H](C)C1 ZINC000226658083 371717754 /nfs/dbraw/zinc/71/77/54/371717754.db2.gz YKIAJURYPANBBB-IUCAKERBSA-N 0 0 221.322 0.429 10 0 BCAERN Nc1nc2ccccc2nc1N1CC[C@@H](O)C1 ZINC000095077288 181794576 /nfs/dbraw/zinc/79/45/76/181794576.db2.gz OMRBURBBCILZBJ-MRVPVSSYSA-N 0 0 230.271 0.783 10 0 BCAERN Cn1cc(C(=O)[C@](C)(N)C(F)(F)F)cn1 ZINC000226698427 371725980 /nfs/dbraw/zinc/72/59/80/371725980.db2.gz RQEAHJOCCBZNQH-ZETCQYMHSA-N 0 0 221.182 0.883 10 0 BCAERN CC(C)(Nc1ncc(N)s1)C(N)=O ZINC000226738828 371733618 /nfs/dbraw/zinc/73/36/18/371733618.db2.gz PTTJVNUAOOYGDU-UHFFFAOYSA-N 0 0 200.267 0.401 10 0 BCAERN O=S1(=O)CCCCN1CC1(CO)CC1 ZINC000162640547 371734753 /nfs/dbraw/zinc/73/47/53/371734753.db2.gz UJOSJPGBINUPEB-UHFFFAOYSA-N 0 0 219.306 0.185 10 0 BCAERN C[C@@H]1CN([C@@H]2C=CS(=O)(=O)C2)CCC1=O ZINC000226527439 371688094 /nfs/dbraw/zinc/68/80/94/371688094.db2.gz GRVMMLPBORPTBR-RKDXNWHRSA-N 0 0 229.301 0.208 10 0 BCAERN O=C([O-])[C@@H]1CCC[N@@H+](C2CSC2)C1 ZINC000216088723 371695022 /nfs/dbraw/zinc/69/50/22/371695022.db2.gz PQJVRKPPHXGVQE-SSDOTTSWSA-N 0 0 201.291 0.898 10 0 BCAERN Nc1nc2[nH]c(Cc3ccccc3)nc2c(=O)[nH]1 ZINC000005117356 181790723 /nfs/dbraw/zinc/79/07/23/181790723.db2.gz OILIJBCQSLTTMU-UHFFFAOYSA-N 0 0 241.254 0.819 10 0 BCAERN C[C@@H](C(N)=O)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000226866872 371754000 /nfs/dbraw/zinc/75/40/00/371754000.db2.gz WSRARCDTCBKULK-XVKPBYJWSA-N 0 0 214.265 0.047 10 0 BCAERN Nc1ncnc(Oc2cccnc2)c1N ZINC000040724062 181807391 /nfs/dbraw/zinc/80/73/91/181807391.db2.gz ACKHHTKVMBOZPC-UHFFFAOYSA-N 0 0 203.205 0.828 10 0 BCAERN C[C@H]1CC[NH2+][C@H]1C(=O)[N-]OC(C)(C)C ZINC000226969113 371761572 /nfs/dbraw/zinc/76/15/72/371761572.db2.gz ICALNHNSLYJBLB-JGVFFNPUSA-N 0 0 200.282 0.831 10 0 BCAERN Nc1ncnc2c1ncn2Cc1ccncc1 ZINC000026439747 181809853 /nfs/dbraw/zinc/80/98/53/181809853.db2.gz RLMCNWSCGFJRBC-UHFFFAOYSA-N 0 0 226.243 0.852 10 0 BCAERN CCC[C@@H]([NH2+]CCC(=O)OCC)C(=O)[O-] ZINC000216580081 371771709 /nfs/dbraw/zinc/77/17/09/371771709.db2.gz VTTDDDBGSZEHTC-MRVPVSSYSA-N 0 0 217.265 0.783 10 0 BCAERN C[N@@H+]1CCC[C@@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000227315684 371830001 /nfs/dbraw/zinc/83/00/01/371830001.db2.gz QWBHNJWJAPJEOV-VXNVDRBHSA-N 0 0 216.306 0.198 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@H](C(C)C)CN1 ZINC000132404712 371815429 /nfs/dbraw/zinc/81/54/29/371815429.db2.gz IIGJVFSRXWWJCI-BDAKNGLRSA-N 0 0 205.323 0.808 10 0 BCAERN C[C@@H]1CCC[N@H+](C[C@@](C)(N)C(=O)[O-])CC1 ZINC000216835813 371822008 /nfs/dbraw/zinc/82/20/08/371822008.db2.gz OXLIZOKLUFMQLT-MWLCHTKSSA-N 0 0 214.309 0.910 10 0 BCAERN C[C@H](C[S@](C)=O)Nc1nccnc1N ZINC000230101249 371849510 /nfs/dbraw/zinc/84/95/10/371849510.db2.gz HMMOSFAWOPXZSC-RCNPXXIZSA-N 0 0 214.294 0.238 10 0 BCAERN C[C@H](CO)NC(=O)[C@@]1(C)CCCS1 ZINC000132532735 371852455 /nfs/dbraw/zinc/85/24/55/371852455.db2.gz OHJSAFCVEBZMTP-VXNVDRBHSA-N 0 0 203.307 0.769 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(OC)ccc1OC ZINC000057529674 371859467 /nfs/dbraw/zinc/85/94/67/371859467.db2.gz KOIFRVSSBDUYGA-JTQLQIEISA-N 0 0 239.271 0.747 10 0 BCAERN C[C@@H]1CN[C@H](C2CC2)[C@@H](C)S1(=O)=O ZINC000227537735 371885837 /nfs/dbraw/zinc/88/58/37/371885837.db2.gz JXMZSANHXXEJLL-BHNWBGBOSA-N 0 0 203.307 0.560 10 0 BCAERN C[C@@H]1CN=C(N[C@H]2CCN(C)C2=O)S1 ZINC000230219797 371871523 /nfs/dbraw/zinc/87/15/23/371871523.db2.gz OHXRAQFOCNHPLK-RQJHMYQMSA-N 0 0 213.306 0.298 10 0 BCAERN O=C1C[S@](=O)c2nc(Cl)ccc2N1 ZINC000162868149 371871705 /nfs/dbraw/zinc/87/17/05/371871705.db2.gz JHKNSSIJZVMHFX-CYBMUJFWSA-N 0 0 216.649 0.795 10 0 BCAERN O=C1CS(=O)(=O)c2nc(Cl)ccc2N1 ZINC000162874489 371873199 /nfs/dbraw/zinc/87/31/99/371873199.db2.gz OXVQNBSFWZPARL-UHFFFAOYSA-N 0 0 232.648 0.461 10 0 BCAERN COc1ccc2c(n1)S(=O)(=O)CCN2 ZINC000162915458 371883968 /nfs/dbraw/zinc/88/39/68/371883968.db2.gz MKBYQFAKYFSLHP-UHFFFAOYSA-N 0 0 214.246 0.289 10 0 BCAERN CC[C@@H]1NC[C@H](C)CS(=O)(=O)[C@@H]1C ZINC000227572943 371896551 /nfs/dbraw/zinc/89/65/51/371896551.db2.gz LJQLSBXDGWHOSV-YIZRAAEISA-N 0 0 205.323 0.808 10 0 BCAERN CCc1nnc(C)cc1CS(N)(=O)=O ZINC000132696033 371900259 /nfs/dbraw/zinc/90/02/59/371900259.db2.gz PKCZJSLHKKPWPS-UHFFFAOYSA-N 0 0 215.278 0.136 10 0 BCAERN CO[C@H]1C(=O)C[C@H]1OC1CCOCC1 ZINC000132773609 371920209 /nfs/dbraw/zinc/92/02/09/371920209.db2.gz IDHFDPULLRIZKD-ZJUUUORDSA-N 0 0 200.234 0.538 10 0 BCAERN Cc1sccc1[C@H](NN)c1nc[nH]n1 ZINC000227924425 371958067 /nfs/dbraw/zinc/95/80/67/371958067.db2.gz XKEOKXAXEBQFHC-ZETCQYMHSA-N 0 0 209.278 0.727 10 0 BCAERN Cn1cc(NC(N)=O)cc(Cl)c1=O ZINC000306242679 372003125 /nfs/dbraw/zinc/00/31/25/372003125.db2.gz LVRUFANLCWLAKT-UHFFFAOYSA-N 0 0 201.613 0.529 10 0 BCAERN CC[C@@H]1CC[C@H](NS(N)(=O)=O)[C@@H]1C ZINC000163214313 371952985 /nfs/dbraw/zinc/95/29/85/371952985.db2.gz OZNSJAIVWJRKSR-PRJMDXOYSA-N 0 0 206.311 0.604 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000227889383 371955427 /nfs/dbraw/zinc/95/54/27/371955427.db2.gz YFXRPERDIDDSFW-XHNCKOQMSA-N 0 0 201.266 0.552 10 0 BCAERN Nc1cnc(CO)cc1Br ZINC000306379832 372016000 /nfs/dbraw/zinc/01/60/00/372016000.db2.gz IVNWWGXIEPTRBP-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN C[NH2+][C@H](C)C(=O)N1CCSC(C)(C)C1 ZINC000133308901 372020004 /nfs/dbraw/zinc/02/00/04/372020004.db2.gz OORGLZBZYXGBEH-MRVPVSSYSA-N 0 0 216.350 0.948 10 0 BCAERN C[C@H](N1C[C@@H](CO)CC1=O)C(F)(F)F ZINC000306565762 372037871 /nfs/dbraw/zinc/03/78/71/372037871.db2.gz RPABGVBPDUJGPP-WDSKDSINSA-N 0 0 211.183 0.778 10 0 BCAERN CNC(=O)NCCNC1N=NC(=S)S1 ZINC000306588790 372040347 /nfs/dbraw/zinc/04/03/47/372040347.db2.gz VYAHXFKLYVBIKS-UHFFFAOYSA-N 0 0 233.322 0.168 10 0 BCAERN O=C1CN([C@H]2CCC(F)(F)C2)C(=O)N1 ZINC000306598965 372043346 /nfs/dbraw/zinc/04/33/46/372043346.db2.gz QPFWWBGVLFTTGW-YFKPBYRVSA-N 0 0 204.176 0.726 10 0 BCAERN Nc1cnc(C(=O)NCc2ccccc2)cn1 ZINC000228566474 372049129 /nfs/dbraw/zinc/04/91/29/372049129.db2.gz QZIDNSYAJDZWFT-UHFFFAOYSA-N 0 0 228.255 0.989 10 0 BCAERN CN1CCN(C)[C@@H](Cc2nccs2)C1 ZINC000228573945 372050954 /nfs/dbraw/zinc/05/09/54/372050954.db2.gz XLIYDURQODSCGE-VIFPVBQESA-N 0 0 211.334 0.931 10 0 BCAERN CCc1nc([C@@H]2NC(=O)NC2=O)cs1 ZINC000306683771 372054482 /nfs/dbraw/zinc/05/44/82/372054482.db2.gz XMAOOGAOUAYYJJ-LURJTMIESA-N 0 0 211.246 0.586 10 0 BCAERN C[C@H]1CCCCC[N@@H+]1C[C@H](O)C(=O)[O-] ZINC000306694883 372056342 /nfs/dbraw/zinc/05/63/42/372056342.db2.gz VFFRGLRRUWWCEE-IUCAKERBSA-N 0 0 201.266 0.696 10 0 BCAERN CO[C@@H]1COCC[C@@H]1n1cncc1C=O ZINC000306712822 372058380 /nfs/dbraw/zinc/05/83/80/372058380.db2.gz UQXZOKOJDJJKPY-VHSXEESVSA-N 0 0 210.233 0.672 10 0 BCAERN CCCN1C(=S)NNC1=C1C=NN=N1 ZINC000228202331 372004655 /nfs/dbraw/zinc/00/46/55/372004655.db2.gz PMYBJATXYVTKAP-UHFFFAOYSA-N 0 0 210.266 0.762 10 0 BCAERN COCC(=O)Nc1cnc(Cl)cn1 ZINC000231209280 372004921 /nfs/dbraw/zinc/00/49/21/372004921.db2.gz AZWUAIPIDHXUKQ-UHFFFAOYSA-N 0 0 201.613 0.715 10 0 BCAERN CC[C@H]1C[C@]2(CCO1)NC(=S)NC2=O ZINC000133214059 372006626 /nfs/dbraw/zinc/00/66/26/372006626.db2.gz GALIMYYEBPOHIW-RCOVLWMOSA-N 0 0 214.290 0.730 10 0 BCAERN C[C@@]1(c2nccs2)NC(=S)NC1=O ZINC000133227032 372009314 /nfs/dbraw/zinc/00/93/14/372009314.db2.gz SPQMDPSUESSKCT-SSDOTTSWSA-N 0 0 213.287 0.774 10 0 BCAERN CNC(=O)Nc1nc(COC)ns1 ZINC000306345628 372012755 /nfs/dbraw/zinc/01/27/55/372012755.db2.gz DWTSZKXDKVVJPX-UHFFFAOYSA-N 0 0 202.239 0.436 10 0 BCAERN CN([C@@H]1CCC(C)(C)C1)S(N)(=O)=O ZINC000307282628 372107251 /nfs/dbraw/zinc/10/72/51/372107251.db2.gz ISQWXPSEMJUXEO-SSDOTTSWSA-N 0 0 206.311 0.700 10 0 BCAERN C[C@H](C[S@](C)=O)N1C(=S)N=NC1N ZINC000229066475 372112613 /nfs/dbraw/zinc/11/26/13/372112613.db2.gz QUYNJPAYMRAKND-DRXNWVPXSA-N 0 0 220.323 0.089 10 0 BCAERN CNC(=S)NCc1nn(C)cc1Cl ZINC000307366366 372115469 /nfs/dbraw/zinc/11/54/69/372115469.db2.gz MYPZXXXFMKKTHH-UHFFFAOYSA-N 0 0 218.713 0.667 10 0 BCAERN Cc1cc(C=O)c(C)n1[C@@H]1CNC(=O)C1 ZINC000229092023 372118199 /nfs/dbraw/zinc/11/81/99/372118199.db2.gz WKZPVBXEZLXMKT-JTQLQIEISA-N 0 0 206.245 0.978 10 0 BCAERN CC[C@@H]1SC(NCC(=O)NC)=N[C@H]1C ZINC000306800180 372068679 /nfs/dbraw/zinc/06/86/79/372068679.db2.gz OEEBNMXWGYYFKW-BQBZGAKWSA-N 0 0 215.322 0.592 10 0 BCAERN CC[C@H]([C@@H](C)O)N1C[C@H](C)CS1(=O)=O ZINC000306842934 372072161 /nfs/dbraw/zinc/07/21/61/372072161.db2.gz CCNSXMFCQFBYQO-DJLDLDEBSA-N 0 0 221.322 0.427 10 0 BCAERN CCN=C1NC(=O)[C@@H](c2cccs2)N1 ZINC000133570429 372076108 /nfs/dbraw/zinc/07/61/08/372076108.db2.gz WHURRLMNQNVXHF-SSDOTTSWSA-N 0 0 209.274 0.885 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H](CCO)CSC ZINC000133579997 372077270 /nfs/dbraw/zinc/07/72/70/372077270.db2.gz WXJGIKXVXIJMCV-BDAKNGLRSA-N 0 0 235.349 0.499 10 0 BCAERN COC[C@@H](C)C(=O)N[C@H](CCO)CSC ZINC000133580373 372077824 /nfs/dbraw/zinc/07/78/24/372077824.db2.gz WXJGIKXVXIJMCV-RKDXNWHRSA-N 0 0 235.349 0.499 10 0 BCAERN COCc1nc(C2CC(O)C2)cc(=O)[nH]1 ZINC000606303805 372093467 /nfs/dbraw/zinc/09/34/67/372093467.db2.gz VWHKOSFGPCZFAM-UHFFFAOYSA-N 0 0 210.233 0.567 10 0 BCAERN C[C@H]1SCCS[C@@H]1C(=O)c1nnn(C)n1 ZINC000307241888 372102186 /nfs/dbraw/zinc/10/21/86/372102186.db2.gz IXGKZFVLZITSAD-VDTYLAMSSA-N 0 0 244.345 0.630 10 0 BCAERN Clc1nsnc1NCc1nc[nH]n1 ZINC000229262328 372134313 /nfs/dbraw/zinc/13/43/13/372134313.db2.gz JLUHWMMUJRXWBD-UHFFFAOYSA-N 0 0 216.657 0.922 10 0 BCAERN Nc1cc(S(N)(=O)=O)cc(F)c1F ZINC000307634526 372134701 /nfs/dbraw/zinc/13/47/01/372134701.db2.gz SVUATDMEFBOYHQ-UHFFFAOYSA-N 0 0 208.189 0.194 10 0 BCAERN Clc1cnc(Cl)nc1NCc1nnn[n-]1 ZINC000229295193 372137226 /nfs/dbraw/zinc/13/72/26/372137226.db2.gz YSUKOIPWERBIKV-UHFFFAOYSA-N 0 0 246.061 0.909 10 0 BCAERN C[C@@H]1CN(C2=NC(=O)CS2)CCO1 ZINC000307689287 372138025 /nfs/dbraw/zinc/13/80/25/372138025.db2.gz JZWSLGNGHSLPDB-ZCFIWIBFSA-N 0 0 200.263 0.337 10 0 BCAERN CSCC(=O)NC1=NC(=O)CN1C ZINC000307689452 372138442 /nfs/dbraw/zinc/13/84/42/372138442.db2.gz GQEBUGZCOYPHJD-UHFFFAOYSA-N 0 0 201.251 0.427 10 0 BCAERN CC(C)CS(=O)(=O)N1CCCC(=O)C1 ZINC000133977301 372143723 /nfs/dbraw/zinc/14/37/23/372143723.db2.gz SGWQBYBCRACCSM-UHFFFAOYSA-N 0 0 219.306 0.637 10 0 BCAERN O=C(CN1CCCC(=O)C1)N1CCCC1 ZINC000134114681 372161930 /nfs/dbraw/zinc/16/19/30/372161930.db2.gz XWLOYVKHTSUXBF-UHFFFAOYSA-N 0 0 210.277 0.274 10 0 BCAERN NC(=S)NC[C@@H]1CSCCS1 ZINC000229591043 372169922 /nfs/dbraw/zinc/16/99/22/372169922.db2.gz ZMQIWFRUWOUOCP-RXMQYKEDSA-N 0 0 208.377 0.668 10 0 BCAERN CCn1ncnc1CN1CCCC(=O)C1 ZINC000134176610 372174380 /nfs/dbraw/zinc/17/43/80/372174380.db2.gz ZCXODRLTAHZGEZ-UHFFFAOYSA-N 0 0 208.265 0.463 10 0 BCAERN NNC(=S)NC[C@H]1CSCCS1 ZINC000229621473 372174610 /nfs/dbraw/zinc/17/46/10/372174610.db2.gz RSHPLVFFKANHOT-YFKPBYRVSA-N 0 0 223.392 0.173 10 0 BCAERN CCc1noc(CN2CCCC(=O)C2)n1 ZINC000134187140 372176062 /nfs/dbraw/zinc/17/60/62/372176062.db2.gz UEBPOCZLKSTLRA-UHFFFAOYSA-N 0 0 209.249 0.797 10 0 BCAERN C[C@H]([C@H]1CCOC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000229668754 372179617 /nfs/dbraw/zinc/17/96/17/372179617.db2.gz MDGGOOYOBUOPBA-KXUCPTDWSA-N 0 0 213.277 0.960 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCCN(C)C1 ZINC000134321010 372195775 /nfs/dbraw/zinc/19/57/75/372195775.db2.gz PAHOOXQFWYWDGM-JTQLQIEISA-N 0 0 200.282 0.533 10 0 BCAERN CC(=O)N(C)[C@@]1(C(=O)[O-])CCC[N@H+](C)C1 ZINC000134327932 372195797 /nfs/dbraw/zinc/19/57/97/372195797.db2.gz FOOLXGOIDNTDQZ-JTQLQIEISA-N 0 0 214.265 0.014 10 0 BCAERN NN[C@H](c1cccnc1N)C(F)(F)Cl ZINC000229807442 372196673 /nfs/dbraw/zinc/19/66/73/372196673.db2.gz CKGZLLWNVPVRPU-RXMQYKEDSA-N 0 0 222.626 1.000 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000171062162 372287971 /nfs/dbraw/zinc/28/79/71/372287971.db2.gz JIFUCKSXAGANRV-IMTBSYHQSA-N 0 0 235.287 0.744 10 0 BCAERN C[C@H](O)CCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C ZINC000631371877 372320946 /nfs/dbraw/zinc/32/09/46/372320946.db2.gz HXJQDWFRZDKTHU-AATLWQCWSA-N 0 0 215.293 0.687 10 0 BCAERN CCNC(=O)c1[nH]ncc1Br ZINC000140238998 372533481 /nfs/dbraw/zinc/53/34/81/372533481.db2.gz YLTCDEIMVJDCLQ-UHFFFAOYSA-N 0 0 218.054 0.922 10 0 BCAERN Cn1cc([C@@H]2CCCN2Cc2nncn2C)cn1 ZINC000171410863 372572387 /nfs/dbraw/zinc/57/23/87/372572387.db2.gz KRUIROXSRKFXNQ-NSHDSACASA-N 0 0 246.318 0.886 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)C1CSC1 ZINC000631814737 372589697 /nfs/dbraw/zinc/58/96/97/372589697.db2.gz CRNNCXBZXTVJSE-QMMMGPOBSA-N 0 0 217.334 0.873 10 0 BCAERN CC[C@@H](NC(C)=O)C(=O)NC[C@@H](O)C(C)(C)C ZINC000631814819 372590349 /nfs/dbraw/zinc/59/03/49/372590349.db2.gz FSAVIODHUIYINE-NXEZZACHSA-N 0 0 244.335 0.424 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)NC[C@@H](O)C(C)(C)C ZINC000631814821 372590500 /nfs/dbraw/zinc/59/05/00/372590500.db2.gz FSAVIODHUIYINE-VHSXEESVSA-N 0 0 244.335 0.424 10 0 BCAERN COC[C@H](C)C(=O)N1CCOCC1(C)C ZINC000171458432 372593019 /nfs/dbraw/zinc/59/30/19/372593019.db2.gz ZKYZFRIJEXQNIH-VIFPVBQESA-N 0 0 215.293 0.906 10 0 BCAERN CCS(=O)(=O)c1nnc(NC)s1 ZINC000038633422 372724762 /nfs/dbraw/zinc/72/47/62/372724762.db2.gz ISONFYGBTNNSIJ-UHFFFAOYSA-N 0 0 207.280 0.373 10 0 BCAERN O=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCCCC1 ZINC000005517226 182016348 /nfs/dbraw/zinc/01/63/48/182016348.db2.gz QAXSRNZYQDGSPX-JTQLQIEISA-N 0 0 243.328 0.947 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N1CCO[C@H](CO)C1 ZINC000088093215 182012155 /nfs/dbraw/zinc/01/21/55/182012155.db2.gz GOIARZRZWIXMPF-MNOVXSKESA-N 0 0 225.288 0.562 10 0 BCAERN COCCN1CCN(C(=O)CSC)C[C@H]1C ZINC000172225112 372911691 /nfs/dbraw/zinc/91/16/91/372911691.db2.gz LOHMJSQEZMGLOZ-SNVBAGLBSA-N 0 0 246.376 0.529 10 0 BCAERN COCCNc1ncnc(Cl)c1N ZINC000039287019 372930287 /nfs/dbraw/zinc/93/02/87/372930287.db2.gz JKYUHKIGRHCHRD-UHFFFAOYSA-N 0 0 202.645 0.771 10 0 BCAERN O=C1C(CO)=CC2=CC=C[C@H]3CCN1[C@@H]23 ZINC000039287352 372930638 /nfs/dbraw/zinc/93/06/38/372930638.db2.gz DRNLKKXJONQMLK-GZMMTYOYSA-N 0 0 203.241 0.632 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@H]1CCN(C)C1=O ZINC000172343224 372949596 /nfs/dbraw/zinc/94/95/96/372949596.db2.gz UIZUPJGBEZHLHA-IUCAKERBSA-N 0 0 227.308 0.561 10 0 BCAERN O=C(Cc1ccccc1O)N[C@@H]1CCCNC1=O ZINC000112022769 182046534 /nfs/dbraw/zinc/04/65/34/182046534.db2.gz LIRAUTJNRRRXOM-SNVBAGLBSA-N 0 0 248.282 0.330 10 0 BCAERN CCN(CC)C(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000632629373 373042133 /nfs/dbraw/zinc/04/21/33/373042133.db2.gz RFKQGKSSPBAYTO-LLVKDONJSA-N 0 0 243.351 0.711 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCCS(=O)(=O)C1 ZINC000068939496 373092717 /nfs/dbraw/zinc/09/27/17/373092717.db2.gz MHTHFKIRZGZALR-SECBINFHSA-N 0 0 235.305 0.016 10 0 BCAERN O=C(Cn1cccn1)N1CCCC[C@@H]1CO ZINC000035215650 182066826 /nfs/dbraw/zinc/06/68/26/182066826.db2.gz GBPWRQRZVHIUPD-SNVBAGLBSA-N 0 0 223.276 0.257 10 0 BCAERN Cc1ncsc1C(=O)N[C@H](C)C(N)=S ZINC000040351465 373198726 /nfs/dbraw/zinc/19/87/26/373198726.db2.gz SGJGGXYZRBWKRU-RXMQYKEDSA-N 0 0 229.330 0.856 10 0 BCAERN O=C(N1CC[C@H](CCO)C1)N1CCSCC1 ZINC000336528325 182082359 /nfs/dbraw/zinc/08/23/59/182082359.db2.gz YATUSIPIGNXYRV-SNVBAGLBSA-N 0 0 244.360 0.860 10 0 BCAERN CC[C@](C)(C(N)=S)N1CCCS1(=O)=O ZINC000040365709 373208668 /nfs/dbraw/zinc/20/86/68/373208668.db2.gz IDRRSADQIOQRHY-MRVPVSSYSA-N 0 0 236.362 0.477 10 0 BCAERN CC[C@@H](C(N)=S)N1CCCS1(=O)=O ZINC000040365697 373209066 /nfs/dbraw/zinc/20/90/66/373209066.db2.gz ADMPHGUXTKAUEN-LURJTMIESA-N 0 0 222.335 0.087 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2nocc2C)C1 ZINC000632961114 373233830 /nfs/dbraw/zinc/23/38/30/373233830.db2.gz IXDCKTDICRLZPT-DTWKUNHWSA-N 0 0 240.259 0.205 10 0 BCAERN CNC(=O)CN(C)c1cc(Cl)ncn1 ZINC000040432013 373257153 /nfs/dbraw/zinc/25/71/53/373257153.db2.gz ICKWQVYRPACZDB-UHFFFAOYSA-N 0 0 214.656 0.312 10 0 BCAERN Cn1nnnc1Sc1cc(Cl)ncn1 ZINC000040422385 373260721 /nfs/dbraw/zinc/26/07/21/373260721.db2.gz XPJOTIRCZQSEKO-UHFFFAOYSA-N 0 0 228.668 0.805 10 0 BCAERN CCCCNC(=O)CNC(=O)c1ccc(N)cc1 ZINC000019485600 168846107 /nfs/dbraw/zinc/84/61/07/168846107.db2.gz MOYGHVCDEOUOOL-UHFFFAOYSA-N 0 0 249.314 0.915 10 0 BCAERN N[C@](C(=O)[O-])([C@H]1CCC[NH2+]1)C(F)(F)F ZINC000069548586 373454150 /nfs/dbraw/zinc/45/41/50/373454150.db2.gz MZLILPNIXVCEMS-XINAWCOVSA-N 0 0 212.171 0.083 10 0 BCAERN CC(C)OCCCSC[C@H](O)CO ZINC000177431940 205615371 /nfs/dbraw/zinc/61/53/71/205615371.db2.gz FUUPQYFWPZNBPR-SECBINFHSA-N 0 0 208.323 0.888 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000633365079 373498717 /nfs/dbraw/zinc/49/87/17/373498717.db2.gz MAMVHVZOASBGDI-MIMYLULJSA-N 0 0 242.319 0.130 10 0 BCAERN O=C(NCC1CCC1)N[C@@H]1CCc2ncnn2C1 ZINC000171868284 182143084 /nfs/dbraw/zinc/14/30/84/182143084.db2.gz PRWPBWLPUTZQLB-SNVBAGLBSA-N 0 0 249.318 0.692 10 0 BCAERN O=C(C1CSC1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000633450922 373556523 /nfs/dbraw/zinc/55/65/23/373556523.db2.gz QLAVUPBNPCRPLF-NGZCFLSTSA-N 0 0 241.356 0.969 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)C1CSC1 ZINC000633463889 373565492 /nfs/dbraw/zinc/56/54/92/373565492.db2.gz DEWZMZUVGJHVLZ-CBAPKCEASA-N 0 0 215.318 0.721 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000633465670 373565902 /nfs/dbraw/zinc/56/59/02/373565902.db2.gz MCSQVJCJYBYERF-IEBDPFPHSA-N 0 0 242.319 0.273 10 0 BCAERN Nc1nn([C@@H]2CCS(=O)(=O)C2)cc1Cl ZINC000069759593 373719547 /nfs/dbraw/zinc/71/95/47/373719547.db2.gz GOTBYKYVIHUBEP-RXMQYKEDSA-N 0 0 235.696 0.478 10 0 BCAERN O=C(NCCCn1ccnc1)c1cc[nH]c(=O)c1 ZINC000152695656 182178664 /nfs/dbraw/zinc/17/86/64/182178664.db2.gz SCPRVWPJOZVPOQ-UHFFFAOYSA-N 0 0 246.270 0.392 10 0 BCAERN O=C(N[C@H]1C[C@@H](CO)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000633833569 373789993 /nfs/dbraw/zinc/78/99/93/373789993.db2.gz OLOWAOIHRKIIEE-HBKXCPMBSA-N 0 0 209.289 0.920 10 0 BCAERN CS(=O)(=O)CCc1cccnc1N ZINC000069841373 373852980 /nfs/dbraw/zinc/85/29/80/373852980.db2.gz VEFYZIMDUIEEPC-UHFFFAOYSA-N 0 0 200.263 0.251 10 0 BCAERN O=C(NCCO)c1cc2ccc(O)cc2oc1=O ZINC000038634616 182193680 /nfs/dbraw/zinc/19/36/80/182193680.db2.gz MFDHNLFEBWFUKL-UHFFFAOYSA-N 0 0 249.222 0.221 10 0 BCAERN Nc1ncccc1C(=O)c1ccncn1 ZINC000069844714 373876470 /nfs/dbraw/zinc/87/64/70/373876470.db2.gz VFVNREODNSFZAW-UHFFFAOYSA-N 0 0 200.201 0.685 10 0 BCAERN O=C(NCCSCCCO)N1CCOCC1 ZINC000105644222 182198345 /nfs/dbraw/zinc/19/83/45/182198345.db2.gz PAXUZXBCVOUOMP-UHFFFAOYSA-N 0 0 248.348 0.144 10 0 BCAERN O=C(NCC[C@@H]1CCCCO1)[C@H]1COCCN1 ZINC000224074534 182199764 /nfs/dbraw/zinc/19/97/64/182199764.db2.gz KBAAZVVFSKHEPI-WDEREUQCSA-N 0 0 242.319 0.050 10 0 BCAERN O=C(NCC[C@H]1CCCCO1)[C@@H]1COCCN1 ZINC000224074472 182200052 /nfs/dbraw/zinc/20/00/52/182200052.db2.gz KBAAZVVFSKHEPI-MNOVXSKESA-N 0 0 242.319 0.050 10 0 BCAERN C[NH+](C)[C@@]1(C(=O)[O-])CCOC(C)(C)C1 ZINC000069897114 373971833 /nfs/dbraw/zinc/97/18/33/373971833.db2.gz KOEXYKUITDDKDG-JTQLQIEISA-N 0 0 201.266 0.960 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1ccon1 ZINC000077206019 182224658 /nfs/dbraw/zinc/22/46/58/182224658.db2.gz PJVALFIUPLBJDG-WPRPVWTQSA-N 0 0 224.260 0.956 10 0 BCAERN O=C(NC[C@@H]1CC[C@H](O)C1)N1CCSCC1 ZINC000336614823 182227929 /nfs/dbraw/zinc/22/79/29/182227929.db2.gz KHCDUUIZVDGVII-ZJUUUORDSA-N 0 0 244.360 0.906 10 0 BCAERN C[C@@H](Nc1nncs1)C(=O)N(C)C ZINC000069966248 374102766 /nfs/dbraw/zinc/10/27/66/374102766.db2.gz YGXPOPJLGLEJEQ-RXMQYKEDSA-N 0 0 200.267 0.427 10 0 BCAERN O=C(NC[C@H]1CCc2nccn2C1)c1ccn[nH]1 ZINC000275298269 182244749 /nfs/dbraw/zinc/24/47/49/182244749.db2.gz GUEWGBGBRGLGKD-SECBINFHSA-N 0 0 245.286 0.599 10 0 BCAERN CC(C)CS(=O)(=O)N1CCNC[C@H]1C ZINC000070633784 374158212 /nfs/dbraw/zinc/15/82/12/374158212.db2.gz ZGLQWACKIGMDGJ-SECBINFHSA-N 0 0 220.338 0.266 10 0 BCAERN O=C(NC[C@H]1CC[C@@H](O)C1)N1CCSCC1 ZINC000336614822 182245022 /nfs/dbraw/zinc/24/50/22/182245022.db2.gz KHCDUUIZVDGVII-VHSXEESVSA-N 0 0 244.360 0.906 10 0 BCAERN NC(=S)[C@H](C1CC1)N1CCCS1(=O)=O ZINC000070665668 374173566 /nfs/dbraw/zinc/17/35/66/374173566.db2.gz QPMNHQRGNNPCMD-ZETCQYMHSA-N 0 0 234.346 0.087 10 0 BCAERN Cc1cc2c(n1CC(N)=O)CCCC2=O ZINC000041705214 374178855 /nfs/dbraw/zinc/17/88/55/374178855.db2.gz HVQRXCYUGJUVLN-UHFFFAOYSA-N 0 0 206.245 0.801 10 0 BCAERN C[C@H](CC1CCC1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000634368076 374213311 /nfs/dbraw/zinc/21/33/11/374213311.db2.gz XBKQUXSBPZJSAM-SCZZXKLOSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@@H]1CC[C@@](C(=O)[O-])([NH+]2CCOCC2)C1 ZINC000070766076 374189511 /nfs/dbraw/zinc/18/95/11/374189511.db2.gz DLLHGNKMIBKBTR-MWLCHTKSSA-N 0 0 213.277 0.962 10 0 BCAERN CCCCNC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000040177240 168858018 /nfs/dbraw/zinc/85/80/18/168858018.db2.gz XBVNFNZJTHSYFN-IUCAKERBSA-N 0 0 228.292 0.196 10 0 BCAERN CC[C@H]1CN(C(=O)[C@@H](C)NC(N)=O)CCS1 ZINC000174774876 374262788 /nfs/dbraw/zinc/26/27/88/374262788.db2.gz VNKGSUFHKOWLSG-SFYZADRCSA-N 0 0 245.348 0.397 10 0 BCAERN O=C(C[C@@H]1CCS(=O)(=O)C1)C1CC1 ZINC000071002871 374240162 /nfs/dbraw/zinc/24/01/62/374240162.db2.gz QDFXIZDFKXRGEP-ZETCQYMHSA-N 0 0 202.275 0.790 10 0 BCAERN CC[C@@H](SC[C@@H](O)CO)C(=O)OC ZINC000177433708 206006261 /nfs/dbraw/zinc/00/62/61/206006261.db2.gz DKMXCEQAMFEFLV-NKWVEPMBSA-N 0 0 208.279 0.024 10 0 BCAERN O=C(NCc1cn[nH]c1)c1cnccn1 ZINC000037983162 182269741 /nfs/dbraw/zinc/26/97/41/182269741.db2.gz HKOYHEXUDXBRIA-UHFFFAOYSA-N 0 0 203.205 0.130 10 0 BCAERN O=C(NCc1nc[nH]n1)c1ccc(CO)cc1 ZINC000037920527 182271750 /nfs/dbraw/zinc/27/17/50/182271750.db2.gz YBLSSDJGQOXILW-UHFFFAOYSA-N 0 0 232.243 0.227 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccc(F)cc1 ZINC000049498271 182295213 /nfs/dbraw/zinc/29/52/13/182295213.db2.gz QJUZUBXBGKAHPV-SNVBAGLBSA-N 0 0 236.246 0.834 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1ccc[nH]1 ZINC000175711022 182301908 /nfs/dbraw/zinc/30/19/08/182301908.db2.gz PUXWOILTWDHCPC-MRVPVSSYSA-N 0 0 231.259 0.871 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]1O)c1cnsn1 ZINC000134154790 182299371 /nfs/dbraw/zinc/29/93/71/182299371.db2.gz IZRZPDHUBDUSKM-VDTYLAMSSA-N 0 0 213.262 0.181 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccon1 ZINC000112655045 182314179 /nfs/dbraw/zinc/31/41/79/182314179.db2.gz CWDIZYXREAPVDR-SSDOTTSWSA-N 0 0 233.231 0.011 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1cscn1 ZINC000082280479 182315204 /nfs/dbraw/zinc/31/52/04/182315204.db2.gz DOYNAHWINFQBIL-SSDOTTSWSA-N 0 0 249.299 0.479 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1cn[nH]c1 ZINC000179218363 182327803 /nfs/dbraw/zinc/32/78/03/182327803.db2.gz XYCXKNAVINCWTH-WPRPVWTQSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@H]1CCCC[C@H]1CO ZINC000300408586 182328352 /nfs/dbraw/zinc/32/83/52/182328352.db2.gz ZUNMICOEGORBEZ-AXFHLTTASA-N 0 0 242.319 0.626 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1ccon1 ZINC000177555835 182334231 /nfs/dbraw/zinc/33/42/31/182334231.db2.gz ARHLHQCSKKHFRQ-ZETCQYMHSA-N 0 0 233.231 0.531 10 0 BCAERN O=C(Nc1ccon1)N[C@@H]1CCc2ncnn2C1 ZINC000133374194 182388667 /nfs/dbraw/zinc/38/86/67/182388667.db2.gz VCDWGFUNFWBELD-SSDOTTSWSA-N 0 0 248.246 0.403 10 0 BCAERN O=C([O-])CC[NH2+]Cc1nc(-c2ccco2)no1 ZINC000035386096 182447005 /nfs/dbraw/zinc/44/70/05/182447005.db2.gz UFQGSDFKGGOIIG-UHFFFAOYSA-N 0 0 237.215 0.894 10 0 BCAERN O=C([O-])C[NH2+]C[C@H](O)COc1ccccc1 ZINC000029207316 182466069 /nfs/dbraw/zinc/46/60/69/182466069.db2.gz NPWPIAIYFHXLMK-VIFPVBQESA-N 0 0 225.244 0.101 10 0 BCAERN O=C([O-])C[C@H]1CCCN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062116382 182485934 /nfs/dbraw/zinc/48/59/34/182485934.db2.gz NTCWJFWOOHEZHB-RKDXNWHRSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)C(=O)C(C)(C)C(=O)OCC ZINC000001706933 170183657 /nfs/dbraw/zinc/18/36/57/170183657.db2.gz JLCIFXYVIHWGNY-UHFFFAOYSA-N 0 0 216.233 0.708 10 0 BCAERN CCOC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061145346 170239116 /nfs/dbraw/zinc/23/91/16/170239116.db2.gz ZSHQHRJMBKSWML-UHFFFAOYSA-N 0 0 230.264 0.235 10 0 BCAERN CCOC(=O)Cc1ccc(C(C)=O)c(=O)[nH]1 ZINC000095773845 170235439 /nfs/dbraw/zinc/23/54/39/170235439.db2.gz KLQUBLLQMFYVNM-UHFFFAOYSA-N 0 0 223.228 0.683 10 0 BCAERN O=C(c1cncnc1)N1CCCC[C@H]1CO ZINC000230883249 182701073 /nfs/dbraw/zinc/70/10/73/182701073.db2.gz IVTSCKGVWCJLNB-JTQLQIEISA-N 0 0 221.260 0.464 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cnn(CC)c1 ZINC000044358906 170253637 /nfs/dbraw/zinc/25/36/37/170253637.db2.gz RSPPIPPTWRYBNR-VIFPVBQESA-N 0 0 211.265 0.336 10 0 BCAERN O=C(OCc1ccccc1)N1CC2(CC(=O)N2)C1 ZINC000261509025 182721971 /nfs/dbraw/zinc/72/19/71/182721971.db2.gz ZDJYKQVYJQGJLK-UHFFFAOYSA-N 0 0 246.266 0.898 10 0 BCAERN O=C1CC[C@]2(C(F)(F)F)NCCCN12 ZINC000095930719 182754324 /nfs/dbraw/zinc/75/43/24/182754324.db2.gz CISGVSGCIIYQNU-ZETCQYMHSA-N 0 0 208.183 0.861 10 0 BCAERN O=C1CCNC(=O)[C@@H](Cc2ccccc2)N1 ZINC000082960505 182743708 /nfs/dbraw/zinc/74/37/08/182743708.db2.gz OKEIRSPGJWNCDY-SNVBAGLBSA-N 0 0 218.256 0.234 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@@H]1C1CC1 ZINC000363384354 182773275 /nfs/dbraw/zinc/77/32/75/182773275.db2.gz JJXZYWTZPZJSHJ-NXEZZACHSA-N 0 0 222.288 0.524 10 0 BCAERN O=C1CN(Cc2ccc(F)cc2F)CC(=O)N1 ZINC000104279865 182761831 /nfs/dbraw/zinc/76/18/31/182761831.db2.gz ZAPCSOABLNSTQV-UHFFFAOYSA-N 0 0 240.209 0.423 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N(CC(F)F)C1CC1 ZINC000359089527 182772385 /nfs/dbraw/zinc/77/23/85/182772385.db2.gz WLKSPRLZDQWNAD-ZCFIWIBFSA-N 0 0 232.230 0.379 10 0 BCAERN O=C1N=C(Br)N=C2N=CN=C21 ZINC000039707012 182789398 /nfs/dbraw/zinc/78/93/98/182789398.db2.gz XECQIJGZWHUSHB-UHFFFAOYSA-N 0 0 212.994 0.159 10 0 BCAERN O=C(N[C@@H]1CCCSC1)[C@@H]1CNC(=O)C1 ZINC000129147415 182781724 /nfs/dbraw/zinc/78/17/24/182781724.db2.gz VSIBGSCTSNLNFF-JGVFFNPUSA-N 0 0 228.317 0.134 10 0 BCAERN CCOC(=O)c1[nH]c(=S)n(C)c1N ZINC000039647832 170286893 /nfs/dbraw/zinc/28/68/93/170286893.db2.gz MIDWOBBOMPEOAK-UHFFFAOYSA-N 0 0 201.251 0.842 10 0 BCAERN O=C1NN(c2ccccc2)C[C@H]1CCO ZINC000013821600 182816392 /nfs/dbraw/zinc/81/63/92/182816392.db2.gz QHTHBSKOQYBUFF-SECBINFHSA-N 0 0 206.245 0.536 10 0 BCAERN O=C1c2cccnc2C(=O)N1c1cn[nH]c1 ZINC000037974396 182846634 /nfs/dbraw/zinc/84/66/34/182846634.db2.gz VXIUGPVAKJLTQW-UHFFFAOYSA-N 0 0 214.184 0.605 10 0 BCAERN CCCCOC[C@H](O)Cn1nc(C)ccc1=O ZINC000193254167 168907511 /nfs/dbraw/zinc/90/75/11/168907511.db2.gz XMCIONJIJGDYBC-LLVKDONJSA-N 0 0 240.303 0.729 10 0 BCAERN O=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@H](O)C1CC1 ZINC000103891617 182838446 /nfs/dbraw/zinc/83/84/46/182838446.db2.gz FGQNEQKZBJBSGI-MXWKQRLJSA-N 0 0 237.299 0.933 10 0 BCAERN O=S(=O)(C1CC1)N1C[C@H]2CCC[C@@H]21 ZINC000307608054 182882378 /nfs/dbraw/zinc/88/23/78/182882378.db2.gz CKGKKAXTDABQQZ-APPZFPTMSA-N 0 0 201.291 0.963 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCCO1 ZINC000306457529 182883690 /nfs/dbraw/zinc/88/36/90/182883690.db2.gz VLGAPOKJXRKVSP-UHFFFAOYSA-N 0 0 219.184 0.516 10 0 BCAERN O=S(=O)([O-])CCCNc1cc[nH+]cc1 ZINC000114842634 182901319 /nfs/dbraw/zinc/90/13/19/182901319.db2.gz QZXCAUHJDXOHOP-UHFFFAOYSA-N 0 0 216.262 0.771 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccncn2)C1 ZINC000040862966 182913745 /nfs/dbraw/zinc/91/37/45/182913745.db2.gz ZTNOLIJRTNMXNO-ZETCQYMHSA-N 0 0 213.262 0.076 10 0 BCAERN O=S1(=O)COCCN1Cc1ccc(F)cc1 ZINC000091593704 182914710 /nfs/dbraw/zinc/91/47/10/182914710.db2.gz QQOGKEZZGSNVHP-UHFFFAOYSA-N 0 0 245.275 0.945 10 0 BCAERN O=S1(=O)C[C@H](O)[C@H](Nc2cccc(F)c2)C1 ZINC000037491457 182915048 /nfs/dbraw/zinc/91/50/48/182915048.db2.gz SSRGODWYILMOTJ-ZJUUUORDSA-N 0 0 245.275 0.396 10 0 BCAERN O=c1[nH]nc2c(=O)n(-c3ccc(F)cc3)ccn12 ZINC000199194424 182990589 /nfs/dbraw/zinc/99/05/89/182990589.db2.gz BPOIDCVBLRAHKN-UHFFFAOYSA-N 0 0 246.201 0.313 10 0 BCAERN O=c1cc(Br)n2c(n1)OCCC2 ZINC000082346456 182992656 /nfs/dbraw/zinc/99/26/56/182992656.db2.gz WLICGTPBWOFZQZ-UHFFFAOYSA-N 0 0 231.049 0.788 10 0 BCAERN O=c1[nH]ncc(N[C@H]2CCC[C@H]2O)c1Cl ZINC000277158789 182983018 /nfs/dbraw/zinc/98/30/18/182983018.db2.gz SGKOVCBMIWHDEX-CAHLUQPWSA-N 0 0 229.667 0.749 10 0 BCAERN O=c1ccc2ccc(OCCO)cc2[nH]1 ZINC000035855093 183001241 /nfs/dbraw/zinc/00/12/41/183001241.db2.gz NCPUVKZZEPQEKF-UHFFFAOYSA-N 0 0 205.213 0.899 10 0 BCAERN O=c1cncc(I)[nH]1 ZINC000096308642 183006367 /nfs/dbraw/zinc/00/63/67/183006367.db2.gz GBLZHJZWDHZHMZ-UHFFFAOYSA-N 0 0 221.985 0.375 10 0 BCAERN O=c1nc(O)nc(-c2ccccc2)s1 ZINC000001766915 183008246 /nfs/dbraw/zinc/00/82/46/183008246.db2.gz PRUASRFCAJECMS-UHFFFAOYSA-N 0 0 206.226 0.859 10 0 BCAERN O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@@H]2C1 ZINC000000084934 183008575 /nfs/dbraw/zinc/00/85/75/183008575.db2.gz RHBADSUPTSQKJK-PHIMTYICSA-N 0 0 241.250 0.856 10 0 BCAERN OC1CCN(c2nc3cccnc3[nH]2)CC1 ZINC000095078285 183031116 /nfs/dbraw/zinc/03/11/16/183031116.db2.gz QZNXHMVHCTUXMN-UHFFFAOYSA-N 0 0 218.260 0.919 10 0 BCAERN OCCCC1(O)CCC2(CC1)OCCO2 ZINC000168612841 183043804 /nfs/dbraw/zinc/04/38/04/183043804.db2.gz GZTZUWMQRFTTCL-UHFFFAOYSA-N 0 0 216.277 0.807 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040482369 168971849 /nfs/dbraw/zinc/97/18/49/168971849.db2.gz QMVSGIRMWMLIHA-VHSXEESVSA-N 0 0 242.319 0.746 10 0 BCAERN OCCCN1CCO[C@H](c2nccs2)C1 ZINC000171666268 183055830 /nfs/dbraw/zinc/05/58/30/183055830.db2.gz PFNVPNLJTSVLFN-VIFPVBQESA-N 0 0 228.317 0.899 10 0 BCAERN OCCNc1nc(Cl)nc(-n2cccn2)n1 ZINC000061535854 183080367 /nfs/dbraw/zinc/08/03/67/183080367.db2.gz SOTHPDWKHHMSNK-UHFFFAOYSA-N 0 0 240.654 0.115 10 0 BCAERN OCCNc1nc(Cl)nc2n[nH]cc21 ZINC000004353476 183081218 /nfs/dbraw/zinc/08/12/18/183081218.db2.gz ZYJZSBGLHVDONJ-UHFFFAOYSA-N 0 0 213.628 0.411 10 0 BCAERN OC[C@@H](O)CSc1ncc(Cl)cn1 ZINC000094009450 183112150 /nfs/dbraw/zinc/11/21/50/183112150.db2.gz MAFITGSSUBVJMH-ZCFIWIBFSA-N 0 0 220.681 0.575 10 0 BCAERN CCCC[C@H]1OC(=O)C(O)=C1C(=O)OCC ZINC000034850449 169014786 /nfs/dbraw/zinc/01/47/86/169014786.db2.gz WHOGIEUNBCUTTP-HTQZYQBOSA-N 0 0 228.244 0.850 10 0 BCAERN OC[C@H](O)CSCCc1cccnc1 ZINC000086660956 183143875 /nfs/dbraw/zinc/14/38/75/183143875.db2.gz BYZMAALKAOJJTE-JTQLQIEISA-N 0 0 213.302 0.711 10 0 BCAERN OC[C@@H]1CCN(Cc2nccnc2Cl)C1 ZINC000095078725 183123806 /nfs/dbraw/zinc/12/38/06/183123806.db2.gz HFRUKICDNRLGNG-MRVPVSSYSA-N 0 0 227.695 0.944 10 0 BCAERN OC[C@@H]1CCN(Cc2ccnc(Cl)n2)C1 ZINC000095078719 183124524 /nfs/dbraw/zinc/12/45/24/183124524.db2.gz LOCJSFAAOAMKSH-MRVPVSSYSA-N 0 0 227.695 0.944 10 0 BCAERN OC[C@H]1CCN(c2nccc(Cl)n2)C1 ZINC000095078645 183153360 /nfs/dbraw/zinc/15/33/60/183153360.db2.gz JCNHMRRIOHSYAM-ZETCQYMHSA-N 0 0 213.668 0.949 10 0 BCAERN OC[C@H]1CN(C/C(Cl)=C/Cl)CCO1 ZINC000087924254 183154087 /nfs/dbraw/zinc/15/40/87/183154087.db2.gz FOSMBQGKRGEXHB-LSFDQVSLSA-N 0 0 226.103 0.999 10 0 BCAERN OC[C@H]1CN(Cc2cnc(Cl)s2)CCO1 ZINC000079328829 183154835 /nfs/dbraw/zinc/15/48/35/183154835.db2.gz GDOJXWCCIXGMHX-SSDOTTSWSA-N 0 0 248.735 0.990 10 0 BCAERN OC[C@H]1CN(CCOCC2CC2)CCO1 ZINC000336646278 183155387 /nfs/dbraw/zinc/15/53/87/183155387.db2.gz KBMWKRCLMDWUFD-LLVKDONJSA-N 0 0 215.293 0.106 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccnc(Cl)c1 ZINC000185130907 183157010 /nfs/dbraw/zinc/15/70/10/183157010.db2.gz SGYZJJIWUXRHDR-ZJUUUORDSA-N 0 0 242.706 0.663 10 0 BCAERN CCCCn1nnnc1[C@@H]1CCOC1=O ZINC000084669630 169041011 /nfs/dbraw/zinc/04/10/11/169041011.db2.gz DDLIQJLJCNWEBD-ZETCQYMHSA-N 0 0 210.237 0.504 10 0 BCAERN OC[C@H](O)Cn1ccnc1-c1cccs1 ZINC000082736661 183145427 /nfs/dbraw/zinc/14/54/27/183145427.db2.gz KIGMLWDYMPJSDQ-MRVPVSSYSA-N 0 0 224.285 0.965 10 0 BCAERN O[C@@H](CN1CCn2ccnc2C1)C(F)(F)F ZINC000082680321 183177286 /nfs/dbraw/zinc/17/72/86/183177286.db2.gz KIURRXIVDPUOSR-ZETCQYMHSA-N 0 0 235.209 0.622 10 0 BCAERN CCCN(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000104798757 169054128 /nfs/dbraw/zinc/05/41/28/169054128.db2.gz WOHOCKORWFTOQL-SNVBAGLBSA-N 0 0 229.324 0.368 10 0 BCAERN OCc1nc(C(F)(F)F)n2c1CNCC2 ZINC000089195629 183170694 /nfs/dbraw/zinc/17/06/94/183170694.db2.gz VUHSMYOXEILBCI-UHFFFAOYSA-N 0 0 221.182 0.497 10 0 BCAERN O[C@@H]1CCN(c2cncc(Br)n2)C1 ZINC000044117910 183199960 /nfs/dbraw/zinc/19/99/60/183199960.db2.gz CRBPCLGXNJYCPS-ZCFIWIBFSA-N 0 0 244.092 0.810 10 0 BCAERN O[C@@H]1CCN(Cc2nccnc2Cl)C1 ZINC000095077718 183200892 /nfs/dbraw/zinc/20/08/92/183200892.db2.gz JTQDUXTUEQCGTM-SSDOTTSWSA-N 0 0 213.668 0.697 10 0 BCAERN O[C@@H]1CCC[C@@H]1Nc1ncnc2nc[nH]c21 ZINC000277017549 183195433 /nfs/dbraw/zinc/19/54/33/183195433.db2.gz CAUPWWYINUTXBF-NKWVEPMBSA-N 0 0 219.248 0.678 10 0 BCAERN CCC[N@H+](CC(=O)N(C)C)[C@@H](C(=O)[O-])C(C)C ZINC000042423154 169093016 /nfs/dbraw/zinc/09/30/16/169093016.db2.gz PZLQJBRGAWQHET-LLVKDONJSA-N 0 0 244.335 0.896 10 0 BCAERN O[C@@H]1C[C@@H](O)C[NH+](Cc2ccccc2)C1 ZINC000036467198 183211654 /nfs/dbraw/zinc/21/16/54/183211654.db2.gz ARTDOWDQPXVXAF-VXGBXAGGSA-N 0 0 207.273 0.614 10 0 BCAERN O[C@H]1CCN(Cc2nc(-c3cccnc3)no2)C1 ZINC000070458593 183239728 /nfs/dbraw/zinc/23/97/28/183239728.db2.gz MDDAJZZQWGNCQD-JTQLQIEISA-N 0 0 246.270 0.698 10 0 BCAERN O[C@H]1c2ccccc2OC[C@H]1N1CCOCC1 ZINC000044115524 183250730 /nfs/dbraw/zinc/25/07/30/183250730.db2.gz ZQWCSLURBJEZNM-YPMHNXCESA-N 0 0 235.283 0.813 10 0 BCAERN O[C@H]1CCCC[C@H]1NCc1ncccn1 ZINC000054459772 183234095 /nfs/dbraw/zinc/23/40/95/183234095.db2.gz VJIOAEFZCNGGMV-ZJUUUORDSA-N 0 0 207.277 0.870 10 0 BCAERN O[C@H]1CCC[C@H]1CNc1cncc2nncn21 ZINC000329283613 183237574 /nfs/dbraw/zinc/23/75/74/183237574.db2.gz FULXMOSAPWRXGM-IUCAKERBSA-N 0 0 233.275 0.697 10 0 BCAERN Oc1ccc(CNCc2nc[nH]n2)cc1 ZINC000037919084 183270662 /nfs/dbraw/zinc/27/06/62/183270662.db2.gz XMKACIQIJUYEBW-UHFFFAOYSA-N 0 0 204.233 0.800 10 0 BCAERN CC[C@@H](CCO)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225823117 259593615 /nfs/dbraw/zinc/59/36/15/259593615.db2.gz BUOQXXMOXYUBQV-GARJFASQSA-N 0 0 229.320 0.936 10 0 BCAERN Oc1cccc(CNCc2nc[nH]n2)c1 ZINC000037919396 183290877 /nfs/dbraw/zinc/29/08/77/183290877.db2.gz KSCFCAPUXITBSK-UHFFFAOYSA-N 0 0 204.233 0.800 10 0 BCAERN S=c1[nH]ccn1CCN1CCOCC1 ZINC000020581274 183314386 /nfs/dbraw/zinc/31/43/86/183314386.db2.gz DHOHUHASZYRZNB-UHFFFAOYSA-N 0 0 213.306 0.878 10 0 BCAERN CCCNC(=O)CNCc1cnc(C)nc1 ZINC000309671758 169227533 /nfs/dbraw/zinc/22/75/33/169227533.db2.gz WGPSGZFHQSPFGH-UHFFFAOYSA-N 0 0 222.292 0.401 10 0 BCAERN CCCNC(=O)CNCc1cccc(OC)n1 ZINC000070093298 169227833 /nfs/dbraw/zinc/22/78/33/169227833.db2.gz QLERSRQTBSCDSW-UHFFFAOYSA-N 0 0 237.303 0.706 10 0 BCAERN CCCNC(=O)CNc1ccc(N)c(OC)n1 ZINC000036781059 169230363 /nfs/dbraw/zinc/23/03/63/169230363.db2.gz JUXNZBRGAYUNMB-UHFFFAOYSA-N 0 0 238.291 0.611 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@H]([NH3+])CC(C)C ZINC000037799349 169218217 /nfs/dbraw/zinc/21/82/17/169218217.db2.gz NBHWNRLTMRNTPZ-JTQLQIEISA-N 0 0 243.351 0.344 10 0 BCAERN CCCNC(=O)CN(C)c1c(N)c(C)nn1C ZINC000042517423 169219003 /nfs/dbraw/zinc/21/90/03/169219003.db2.gz KIADBKBDCFAFRL-UHFFFAOYSA-N 0 0 239.323 0.273 10 0 BCAERN CCCNC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061145307 169234246 /nfs/dbraw/zinc/23/42/46/169234246.db2.gz YOFPKZMEMUVYNJ-UHFFFAOYSA-N 0 0 243.307 0.198 10 0 BCAERN CCCNC(=O)N(CC)CC(=O)OCC ZINC000038017337 169234542 /nfs/dbraw/zinc/23/45/42/169234542.db2.gz OMRYLEVKFRQLKH-UHFFFAOYSA-N 0 0 216.281 0.991 10 0 BCAERN CCCNC(=O)[C@H](C)[N@H+](CCC(=O)[O-])C1CC1 ZINC000037593417 169244745 /nfs/dbraw/zinc/24/47/45/169244745.db2.gz XPYYNHRYGVNYLK-VIFPVBQESA-N 0 0 242.319 0.840 10 0 BCAERN CCCNC(=O)c1c(C)c(C(N)=O)sc1N ZINC000104278970 169249907 /nfs/dbraw/zinc/24/99/07/169249907.db2.gz KOBHPAQLWLSZPM-UHFFFAOYSA-N 0 0 241.316 0.877 10 0 BCAERN CCCOc1nc(NCCC(N)=O)ccc1N ZINC000036747109 169328135 /nfs/dbraw/zinc/32/81/35/169328135.db2.gz JLVOZSNQPGHPTP-UHFFFAOYSA-N 0 0 238.291 0.740 10 0 BCAERN CCCOc1nc(N[C@H](C)C(N)=O)ccc1N ZINC000035793966 169328255 /nfs/dbraw/zinc/32/82/55/169328255.db2.gz VWQVCXSKSOVZAF-SSDOTTSWSA-N 0 0 238.291 0.738 10 0 BCAERN CCCOc1ncnc(NCCOC)c1N ZINC000082488391 169328594 /nfs/dbraw/zinc/32/85/94/169328594.db2.gz WIFSYFQTMZCXGX-UHFFFAOYSA-N 0 0 226.280 0.906 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000307458795 169331926 /nfs/dbraw/zinc/33/19/26/169331926.db2.gz GWBQETMIKWDMJL-BDAKNGLRSA-N 0 0 221.322 0.429 10 0 BCAERN CCCS(=O)(=O)NCc1cn[nH]c1 ZINC000038007129 169332774 /nfs/dbraw/zinc/33/27/74/169332774.db2.gz YYSLDQJGFVKVCV-UHFFFAOYSA-N 0 0 203.267 0.239 10 0 BCAERN CCCS(=O)(=O)N[C@@H](CO)C(C)C ZINC000031870440 169333475 /nfs/dbraw/zinc/33/34/75/169333475.db2.gz NVPQWPOBUNNHDM-QMMMGPOBSA-N 0 0 209.311 0.333 10 0 BCAERN CCCS(=O)(=O)c1ccc(C(N)=O)cc1N ZINC000035330453 169333855 /nfs/dbraw/zinc/33/38/55/169333855.db2.gz FSGRPVIZAWEBME-UHFFFAOYSA-N 0 0 242.300 0.551 10 0 BCAERN CCCS(=O)(=O)Nc1ccc(N)nc1 ZINC000037461670 169333973 /nfs/dbraw/zinc/33/39/73/169333973.db2.gz HKJVMQVDAHKPCI-UHFFFAOYSA-N 0 0 215.278 0.816 10 0 BCAERN CCC[C@@H](C)NC(=O)CN[C@H](C)C(=O)OCC ZINC000049372411 169367052 /nfs/dbraw/zinc/36/70/52/169367052.db2.gz GCABPXJYLAYBQD-NXEZZACHSA-N 0 0 244.335 0.832 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556856 169390173 /nfs/dbraw/zinc/39/01/73/169390173.db2.gz ZRMALWZIALLCSF-IVZWLZJFSA-N 0 0 242.319 0.873 10 0 BCAERN O=C(N[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1CNC(=O)C1 ZINC000223969214 134343345 /nfs/dbraw/zinc/34/33/45/134343345.db2.gz RLIFCYJKKCPUEB-QJPTWQEYSA-N 0 0 244.294 0.795 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@](O)(CO)C1 ZINC000095084446 166653223 /nfs/dbraw/zinc/65/32/23/166653223.db2.gz RMEKXQFQLXPULQ-JTQLQIEISA-N 0 0 217.265 0.351 10 0 BCAERN CCC[C@H](CC)Nc1nn(C)c(=O)n(C)c1=O ZINC000050164962 169497289 /nfs/dbraw/zinc/49/72/89/169497289.db2.gz FFKKQHBLOMXKHE-QMMMGPOBSA-N 0 0 240.307 0.470 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2C(=O)N[C@@H]2C1 ZINC000088613780 166657728 /nfs/dbraw/zinc/65/77/28/166657728.db2.gz KLSNBJMHZRJZSP-RNFRBKRXSA-N 0 0 212.249 0.352 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N[C@@H](C)CC)C(=O)[O-] ZINC000036839038 169509977 /nfs/dbraw/zinc/50/99/77/169509977.db2.gz SAOCSFIXZIGLTR-IUCAKERBSA-N 0 0 230.308 0.744 10 0 BCAERN CC[C@@H](C)C(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000172756884 535457643 /nfs/dbraw/zinc/45/76/43/535457643.db2.gz XRXZSPJDAYYIFQ-VXGBXAGGSA-N 0 0 240.347 0.966 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@@H](O)[C@@H](O)CO2)OC1 ZINC000238264277 171061096 /nfs/dbraw/zinc/06/10/96/171061096.db2.gz NYZLZCBYKINDLR-ZNSHCXBVSA-N 0 0 216.277 0.661 10 0 BCAERN CCOCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000194812982 259628493 /nfs/dbraw/zinc/62/84/93/259628493.db2.gz RDYRRVOLAJXVOA-VIFPVBQESA-N 0 0 228.292 0.055 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCO[C@@H](CO)C1 ZINC000164476027 535469274 /nfs/dbraw/zinc/46/92/74/535469274.db2.gz CZPGFXVNLYBDQC-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CCCCC(=O)N1CC(NC(=O)COC)C1 ZINC000185282560 134375983 /nfs/dbraw/zinc/37/59/83/134375983.db2.gz YDWOMVQIMMEXNY-UHFFFAOYSA-N 0 0 228.292 0.150 10 0 BCAERN Cc1cnn([C@H]2CCCN(S(N)(=O)=O)C2)c1 ZINC000111361472 383859835 /nfs/dbraw/zinc/85/98/35/383859835.db2.gz ZXKJYKGFZSKPDF-VIFPVBQESA-N 0 0 244.320 0.032 10 0 BCAERN O=C(N1C[C@@H]2CC(=O)C[C@H]2C1)C(F)(F)F ZINC000066348104 383860229 /nfs/dbraw/zinc/86/02/29/383860229.db2.gz ISBFCMOGUHRWRM-WDSKDSINSA-N 0 0 221.178 0.986 10 0 BCAERN CN1C(=O)CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000257180603 383861713 /nfs/dbraw/zinc/86/17/13/383861713.db2.gz LHVAWGLBMVRTRZ-SNVBAGLBSA-N 0 0 240.303 0.246 10 0 BCAERN CCO[C@]1(C(=O)Nc2cnns2)CCOC1 ZINC000401727045 383865719 /nfs/dbraw/zinc/86/57/19/383865719.db2.gz NQOIIIVKFGOADB-SECBINFHSA-N 0 0 243.288 0.672 10 0 BCAERN Cc1ccsc1C(=O)N1CCO[C@H](CO)C1 ZINC000088093079 383878476 /nfs/dbraw/zinc/87/84/76/383878476.db2.gz SJVOOSARVNABSK-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN COc1c(C(=O)N[C@H]2C[C@@H]2C)c(C)nn1C ZINC000112285662 383908654 /nfs/dbraw/zinc/90/86/54/383908654.db2.gz MCQFVPFHUJUBQP-XPUUQOCRSA-N 0 0 223.276 0.875 10 0 BCAERN CCCCOC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000001667153 383918854 /nfs/dbraw/zinc/91/88/54/383918854.db2.gz ZDLHWPASWYGIFB-UHFFFAOYSA-N 0 0 212.205 0.020 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)C(N)=O ZINC000309330382 383883410 /nfs/dbraw/zinc/88/34/10/383883410.db2.gz SGBIITYELHRJMV-XHNCKOQMSA-N 0 0 228.292 0.182 10 0 BCAERN C[C@@H]1CN=C(C(=O)NCCc2ccc(O)cc2)N1 ZINC000256030674 383900938 /nfs/dbraw/zinc/90/09/38/383900938.db2.gz RIKJPQYFNSEYMV-SECBINFHSA-N 0 0 247.298 0.441 10 0 BCAERN [NH3+][C@H]1CCN(Cc2ccc(C(=O)[O-])o2)C1 ZINC000050241940 383985243 /nfs/dbraw/zinc/98/52/43/383985243.db2.gz IVEIYRFLVAEWQI-ZETCQYMHSA-N 0 0 210.233 0.511 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)C1CC1 ZINC000187641797 383993178 /nfs/dbraw/zinc/99/31/78/383993178.db2.gz KHMDVVPYUZOCLJ-LLVKDONJSA-N 0 0 211.261 0.951 10 0 BCAERN CCc1ccc([C@@H]2CS(=O)(=O)CCN2)o1 ZINC000068576105 383998970 /nfs/dbraw/zinc/99/89/70/383998970.db2.gz DHOGAFVSULHAJC-VIFPVBQESA-N 0 0 229.301 0.901 10 0 BCAERN CSCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112659176 383937244 /nfs/dbraw/zinc/93/72/44/383937244.db2.gz JXLKRQQXHACABN-QMMMGPOBSA-N 0 0 240.332 0.462 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1ccc[nH]c1=O ZINC000296141014 383937428 /nfs/dbraw/zinc/93/74/28/383937428.db2.gz RQYVWUJGLHBPSR-WPRPVWTQSA-N 0 0 236.271 0.773 10 0 BCAERN CCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112656212 383938283 /nfs/dbraw/zinc/93/82/83/383938283.db2.gz BMAIIDZGJZZCAL-MRVPVSSYSA-N 0 0 208.265 0.509 10 0 BCAERN COn1ncc2c1c(N)ccc2NCCO ZINC000089200719 383944130 /nfs/dbraw/zinc/94/41/30/383944130.db2.gz HJSQXZRDLKUCHQ-UHFFFAOYSA-N 0 0 222.248 0.081 10 0 BCAERN CC(=O)C(=O)Nc1ccccc1C(N)=O ZINC000014684538 383948867 /nfs/dbraw/zinc/94/88/67/383948867.db2.gz RRSJLGLCJLRXGJ-UHFFFAOYSA-N 0 0 206.201 0.313 10 0 BCAERN [O-][n+]1cc2cc[nH]c2cc1N1CCOCC1 ZINC000089220851 383950315 /nfs/dbraw/zinc/95/03/15/383950315.db2.gz NTVJBYNSHSMLEA-UHFFFAOYSA-N 0 0 219.244 0.638 10 0 BCAERN CS(=O)(=O)CCNc1nsnc1Cl ZINC000037751117 384007346 /nfs/dbraw/zinc/00/73/46/384007346.db2.gz OMNSPJBGDKDPOX-UHFFFAOYSA-N 0 0 241.725 0.648 10 0 BCAERN Cc1cc[nH]c1C(=O)N1C[C@@H](F)C[C@H]1CO ZINC000335016775 384011072 /nfs/dbraw/zinc/01/10/72/384011072.db2.gz XAVMVHVSJDGLQJ-IUCAKERBSA-N 0 0 226.251 0.868 10 0 BCAERN CC[C@H](CO)NC(=O)c1ccc(N)nc1 ZINC000090414501 384048871 /nfs/dbraw/zinc/04/88/71/384048871.db2.gz CLWDGDCABGLMEX-MRVPVSSYSA-N 0 0 209.249 0.165 10 0 BCAERN CC(C)CNC(=O)[C@@H]1Cn2cccc2C(=O)N1 ZINC000257183697 384050897 /nfs/dbraw/zinc/05/08/97/384050897.db2.gz SFRUXSGABUQJMT-VIFPVBQESA-N 0 0 235.287 0.372 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)n(C)n1 ZINC000090121764 384028404 /nfs/dbraw/zinc/02/84/04/384028404.db2.gz PUDOKGLGDWDWBJ-MWLCHTKSSA-N 0 0 237.303 0.619 10 0 BCAERN COc1c(C#N)cc([N+](=O)[O-])cc1C(N)=O ZINC000575650293 384031772 /nfs/dbraw/zinc/03/17/72/384031772.db2.gz WIFSGVBOBOJJOS-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN C/C=C/[C@H]1O[C@@H]2C(=C[C@H]1O)C(=O)O[C@H]2C ZINC000004424734 384060446 /nfs/dbraw/zinc/06/04/46/384060446.db2.gz UNUOWDGIBRAPFZ-ZHEKDAFDSA-N 0 0 210.229 0.563 10 0 BCAERN Nc1ccccc1C(=O)c1c[nH]c(=O)[nH]1 ZINC000090600778 384061058 /nfs/dbraw/zinc/06/10/58/384061058.db2.gz VKMOBUZEJMXGPI-UHFFFAOYSA-N 0 0 203.201 0.516 10 0 BCAERN NS(=O)(=O)Nc1cnccc1Cl ZINC000158638584 384071708 /nfs/dbraw/zinc/07/17/08/384071708.db2.gz QUBOCBFWLPFBQX-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN CN(Cc1ccccc1)c1c[nH]c(=O)[nH]c1=O ZINC000004670551 384074915 /nfs/dbraw/zinc/07/49/15/384074915.db2.gz WGUSNQQQDQSGMD-UHFFFAOYSA-N 0 0 231.255 0.700 10 0 BCAERN COC(=O)c1ccc(N)c(CCCO)c1 ZINC000039087093 384100979 /nfs/dbraw/zinc/10/09/79/384100979.db2.gz ANXPAEWYQNWFNS-UHFFFAOYSA-N 0 0 209.245 0.980 10 0 BCAERN C/N=c1/nc(C)n(C)c2ccc(N)cc21 ZINC000039105154 384102626 /nfs/dbraw/zinc/10/26/26/384102626.db2.gz FKGQVILPUJEHNF-ACCUITESSA-N 0 0 202.261 0.994 10 0 BCAERN CC(C)c1ncc2c(n1)C=CNNC2=O ZINC000072416374 384118131 /nfs/dbraw/zinc/11/81/31/384118131.db2.gz KUAGXYIEZXTVQM-UHFFFAOYSA-N 0 0 204.233 0.819 10 0 BCAERN C[C@H](NC1=NC(C)(C)CS1)C(N)=O ZINC000035796419 384106471 /nfs/dbraw/zinc/10/64/71/384106471.db2.gz CHKOPXPZULVIHG-YFKPBYRVSA-N 0 0 201.295 0.331 10 0 BCAERN Brc1noc([C@H]2COCCO2)n1 ZINC000156573465 384109579 /nfs/dbraw/zinc/10/95/79/384109579.db2.gz QZSYALMXOKCRDL-SCSAIBSYSA-N 0 0 235.037 0.920 10 0 BCAERN Cc1nc(NN)n(N)c(=O)c1Cc1ccccc1 ZINC000072416208 384113121 /nfs/dbraw/zinc/11/31/21/384113121.db2.gz LXXBNMBZQKEHMC-UHFFFAOYSA-N 0 0 245.286 0.142 10 0 BCAERN CON(C)C(=O)c1ccc2ncnn2c1 ZINC000091301763 384114393 /nfs/dbraw/zinc/11/43/93/384114393.db2.gz YTGDSUMZQXJWIQ-UHFFFAOYSA-N 0 0 206.205 0.363 10 0 BCAERN COC(=O)c1cc2c(cc[nH]c2=O)[nH]c1=O ZINC000072416707 384119650 /nfs/dbraw/zinc/11/96/50/384119650.db2.gz SLSARAMJQZSDCG-UHFFFAOYSA-N 0 0 220.184 0.003 10 0 BCAERN NS(=O)(=O)c1ccc(OC[C@@H]2CO2)cc1 ZINC000091365919 384123154 /nfs/dbraw/zinc/12/31/54/384123154.db2.gz QBDDIJBYUDVEFU-MRVPVSSYSA-N 0 0 229.257 0.112 10 0 BCAERN CN(CCC[C@H](O)c1ccc[n+]([O-])c1)N=O ZINC000005965554 384141123 /nfs/dbraw/zinc/14/11/23/384141123.db2.gz DKBKTKUNVONEGX-JTQLQIEISA-N 0 0 225.248 0.747 10 0 endogenous,in-man BCAERN CCC(CC)C(=O)NC[C@H]1CN(C)CCO1 ZINC000074773174 384141988 /nfs/dbraw/zinc/14/19/88/384141988.db2.gz LHYFTQKDWWGEQR-NSHDSACASA-N 0 0 228.336 0.869 10 0 BCAERN CCO[C@]1(C(=O)NCC(C)C)CCOC1 ZINC000401862901 384162891 /nfs/dbraw/zinc/16/28/91/384162891.db2.gz RGTUZAOKLWXUIZ-LLVKDONJSA-N 0 0 215.293 0.954 10 0 BCAERN Cc1cnn(CCNC(=O)[C@@H]2CCCO2)c1 ZINC000117811256 384182094 /nfs/dbraw/zinc/18/20/94/384182094.db2.gz IXQSYQSVAJFHQD-JTQLQIEISA-N 0 0 223.276 0.487 10 0 BCAERN C[C@H]1O[C@]2(C[S@@]1=O)CN1CCC2CC1 ZINC000008461991 384202243 /nfs/dbraw/zinc/20/22/43/384202243.db2.gz CFUGNFXJXCPICM-QEVYDEPDSA-N 0 0 215.318 0.576 10 0 in-vitro BCAERN CO[C@]1(C(=O)N2C[C@@H]3C[C@@H]3C2)CCOC1 ZINC000401893208 384231071 /nfs/dbraw/zinc/23/10/71/384231071.db2.gz IKZCFPKUPGISSD-WCABBAIRSA-N 0 0 211.261 0.270 10 0 BCAERN Nc1snnc1CN1CCC[C@H]1CO ZINC000050816561 384233404 /nfs/dbraw/zinc/23/34/04/384233404.db2.gz ZFHFEIAVYCPLJP-LURJTMIESA-N 0 0 214.294 0.077 10 0 BCAERN Nc1snnc1CN1CCC[C@@H](O)C1 ZINC000050817147 384233578 /nfs/dbraw/zinc/23/35/78/384233578.db2.gz CLANNLZZHGXQRH-ZCFIWIBFSA-N 0 0 214.294 0.077 10 0 BCAERN CC(=O)N[C@H]1CCCN(c2cccnn2)C1 ZINC000118672946 384208737 /nfs/dbraw/zinc/20/87/37/384208737.db2.gz LQEVFOVCZRVAPA-JTQLQIEISA-N 0 0 220.276 0.582 10 0 BCAERN c1c[nH]c(CN2CCC[C@@H](Cn3ccnn3)C2)n1 ZINC000118946314 384216570 /nfs/dbraw/zinc/21/65/70/384216570.db2.gz PRSZWNOOKSKEEQ-LLVKDONJSA-N 0 0 246.318 0.913 10 0 BCAERN COCC(=O)C1=C(O)C(C)(C)OC1(C)C ZINC000132391075 384227985 /nfs/dbraw/zinc/22/79/85/384227985.db2.gz JPYAWQHWUCTBOJ-MRVPVSSYSA-N 0 0 214.261 0.975 10 0 BCAERN O=C1N[C@@H](c2ccccc2)N2CCOC[C@H]12 ZINC000093884092 384277065 /nfs/dbraw/zinc/27/70/65/384277065.db2.gz JJYZRHQNUHCSGF-GHMZBOCLSA-N 0 0 218.256 0.516 10 0 BCAERN Cc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)o1 ZINC000093883859 384277175 /nfs/dbraw/zinc/27/71/75/384277175.db2.gz OMPJJYVMGJCKRP-PSASIEDQSA-N 0 0 222.244 0.417 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1O ZINC000230957789 259650200 /nfs/dbraw/zinc/65/02/00/259650200.db2.gz PTQPHMOHDTZJBX-RCWTZXSCSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@@H]1COC[C@H](C)[N@H+]1CCCN1CCOCC1 ZINC000173790160 384259040 /nfs/dbraw/zinc/25/90/40/384259040.db2.gz UNSUICOPPUHCFB-BETUJISGSA-N 0 0 242.363 0.818 10 0 BCAERN CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000138352165 384263125 /nfs/dbraw/zinc/26/31/25/384263125.db2.gz JEQYQXCHXPXREQ-NSHDSACASA-N 0 0 246.266 0.450 10 0 BCAERN O=C([O-])C[C@@H]1C[C@@](O)(C(F)(F)F)C[NH2+]1 ZINC000012506642 384322012 /nfs/dbraw/zinc/32/20/12/384322012.db2.gz YQBFZPFORBBTIA-XINAWCOVSA-N 0 0 213.155 0.116 10 0 BCAERN Cc1ccc(S(=O)(=O)N(C)C)nc1 ZINC000095074258 384349654 /nfs/dbraw/zinc/34/96/54/384349654.db2.gz TXYNXLQOQQDTFL-UHFFFAOYSA-N 0 0 200.263 0.640 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CCN1Cc1cncs1 ZINC000095073792 384349709 /nfs/dbraw/zinc/34/97/09/384349709.db2.gz CBCNEZSLLNQFAM-MRVPVSSYSA-N 0 0 227.289 0.002 10 0 BCAERN CNS(=O)(=O)C1[C@@H](C)COC[C@@H]1C ZINC000095076015 384351335 /nfs/dbraw/zinc/35/13/35/384351335.db2.gz KKPXXFNTAHSALS-BQBZGAKWSA-N 0 0 207.295 0.207 10 0 BCAERN O=C(CN1CC(CO)C1)c1nccs1 ZINC000095078747 384356287 /nfs/dbraw/zinc/35/62/87/384356287.db2.gz ZPPGYURKXVGVJS-UHFFFAOYSA-N 0 0 212.274 0.250 10 0 BCAERN O=C([O-])[C@@H]1CN(c2nc3ccccc3[nH]2)CC[NH2+]1 ZINC000095078164 384356471 /nfs/dbraw/zinc/35/64/71/384356471.db2.gz ALYAIXBSOPQSTP-JTQLQIEISA-N 0 0 246.270 0.426 10 0 BCAERN O=C(CN1CC[C@H](CO)C1)c1ccccn1 ZINC000095078667 384356687 /nfs/dbraw/zinc/35/66/87/384356687.db2.gz LXMKFVYPHYVPLN-JTQLQIEISA-N 0 0 220.272 0.579 10 0 BCAERN C=CC(=O)NCCNC(=O)OC(C)(C)C ZINC000095883617 384404153 /nfs/dbraw/zinc/40/41/53/384404153.db2.gz SXIILERIAIKHJG-UHFFFAOYSA-N 0 0 214.265 0.813 10 0 BCAERN O=c1[nH]ccn2nc([C@@H]3CCCO3)cc12 ZINC000095883530 384404282 /nfs/dbraw/zinc/40/42/82/384404282.db2.gz RFCGONYCJUVDHB-VIFPVBQESA-N 0 0 205.217 0.874 10 0 BCAERN O=c1[nH]ccn(C2CCC(O)CC2)c1=O ZINC000095883797 384405641 /nfs/dbraw/zinc/40/56/41/384405641.db2.gz JIOFTXUONQSKOH-UHFFFAOYSA-N 0 0 210.233 0.013 10 0 BCAERN Cc1cncc(N[C@@H]2CCCNC2=O)n1 ZINC000309185255 384406016 /nfs/dbraw/zinc/40/60/16/384406016.db2.gz OPWLIWQIBUKTDF-MRVPVSSYSA-N 0 0 206.249 0.476 10 0 BCAERN C[N@@H+](Cc1ccccc1)C[C@H](O)CC(=O)[O-] ZINC000135016461 384406764 /nfs/dbraw/zinc/40/67/64/384406764.db2.gz LFAWWCUFJGWHON-LLVKDONJSA-N 0 0 223.272 0.954 10 0 BCAERN Cn1c2ccccc2nc1C1=NCCN1 ZINC000095922676 384410939 /nfs/dbraw/zinc/41/09/39/384410939.db2.gz LIBMETIXOLPTDN-UHFFFAOYSA-N 0 0 200.245 0.923 10 0 BCAERN CC(C)c1nc(=O)n(C(N)=O)n1C(C)(C)C ZINC000095934270 384411946 /nfs/dbraw/zinc/41/19/46/384411946.db2.gz ORFCBQSJQGHWJV-UHFFFAOYSA-N 0 0 226.280 0.850 10 0 BCAERN O=c1cc(CO)[nH]c(CO)c1Cc1ccccc1 ZINC000095935293 384413703 /nfs/dbraw/zinc/41/37/03/384413703.db2.gz XCMARGBDQUSUML-UHFFFAOYSA-N 0 0 245.278 0.950 10 0 BCAERN Cc1cn(C(=O)OC(C)(C)C)c(=O)[nH]c1=O ZINC000014766951 384420153 /nfs/dbraw/zinc/42/01/53/384420153.db2.gz YSXJYFVSYDCLLB-UHFFFAOYSA-N 0 0 226.232 0.628 10 0 BCAERN C[C@@H](NC(=O)c1cn[nH]c1)[C@@H]1CCCO1 ZINC000036163536 384424870 /nfs/dbraw/zinc/42/48/70/384424870.db2.gz KTHYTOHYBQRLQY-APPZFPTMSA-N 0 0 209.249 0.707 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccon1 ZINC000084228499 384380936 /nfs/dbraw/zinc/38/09/36/384380936.db2.gz ZBTYHNINQCZDHE-CBAPKCEASA-N 0 0 210.233 0.565 10 0 BCAERN Cc1ccc(Cn2cc(C[NH3+])nn2)cn1 ZINC000405577648 384429649 /nfs/dbraw/zinc/42/96/49/384429649.db2.gz YGKFLVJXNWLVJG-UHFFFAOYSA-N 0 0 203.249 0.489 10 0 BCAERN CC1(C)NC(=O)N(CC(=O)c2ccco2)C1=O ZINC000047819030 384468940 /nfs/dbraw/zinc/46/89/40/384468940.db2.gz MQBOOLCMFJFQRK-UHFFFAOYSA-N 0 0 236.227 0.793 10 0 BCAERN C[C@@H](Nc1nc(Cl)nc(Cl)n1)C(N)=O ZINC000061518320 384475996 /nfs/dbraw/zinc/47/59/96/384475996.db2.gz YPMKDYIKLHIANY-UWTATZPHSA-N 0 0 236.062 0.464 10 0 BCAERN Cc1ccc(NC(=O)[C@@H]2CNC(=O)C2)c(C)n1 ZINC000122355986 384478633 /nfs/dbraw/zinc/47/86/33/384478633.db2.gz CBQXGTTWRBELHI-VIFPVBQESA-N 0 0 233.271 0.773 10 0 BCAERN CNc1nc(Cl)nc(-n2cccn2)n1 ZINC000061536089 384483128 /nfs/dbraw/zinc/48/31/28/384483128.db2.gz KBVSMLQXKDURRP-UHFFFAOYSA-N 0 0 210.628 0.752 10 0 BCAERN CNc1nc(Cl)nc(-n2ccnc2)n1 ZINC000061536091 384483864 /nfs/dbraw/zinc/48/38/64/384483864.db2.gz BTKBJNXKIDATRO-UHFFFAOYSA-N 0 0 210.628 0.752 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H]2CCCS2)CCOC1 ZINC000352985032 384496884 /nfs/dbraw/zinc/49/68/84/384496884.db2.gz DZFQXWWUESOGAY-ONGXEEELSA-N 0 0 245.344 0.804 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2C[NH2+]CCOC2)[C@H]1C ZINC000643671026 384497331 /nfs/dbraw/zinc/49/73/31/384497331.db2.gz IJWRZCKIQOKBAZ-GRYCIOLGSA-N 0 0 240.347 0.869 10 0 BCAERN C[C@@H]([NH2+][C@H]1CCCSC1)c1nnn[n-]1 ZINC000061589357 384519520 /nfs/dbraw/zinc/51/95/20/384519520.db2.gz BRQKVFQUVLJKEW-RQJHMYQMSA-N 0 0 213.310 0.746 10 0 BCAERN [NH3+][C@@H]1CCCN(c2ccc(C(=O)[O-])o2)C1 ZINC000050908715 384528888 /nfs/dbraw/zinc/52/88/88/384528888.db2.gz NMVACAJNHAHSEB-SSDOTTSWSA-N 0 0 210.233 0.905 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000335880023 384548739 /nfs/dbraw/zinc/54/87/39/384548739.db2.gz CSWOEPLZHLVCGW-IUCAKERBSA-N 0 0 248.348 0.229 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)CC(C)(C)O)CCOC1 ZINC000402204330 384569707 /nfs/dbraw/zinc/56/97/07/384569707.db2.gz HLDBBPZKLMLLGF-SKDRFNHKSA-N 0 0 245.319 0.458 10 0 BCAERN CCN(C)C(=O)N1CC[C@@H](O)[C@H](C)C1 ZINC000164598651 384590274 /nfs/dbraw/zinc/59/02/74/384590274.db2.gz UABUSZZFZOPLHM-RKDXNWHRSA-N 0 0 200.282 0.761 10 0 BCAERN Cc1cc(C)nc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000123765986 384582380 /nfs/dbraw/zinc/58/23/80/384582380.db2.gz FUVCWMZMAFJRLO-VIFPVBQESA-N 0 0 233.271 0.773 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@H]1COCCN1 ZINC000403206454 384604657 /nfs/dbraw/zinc/60/46/57/384604657.db2.gz OODHCKIBSXIKGE-WISYIIOYSA-N 0 0 238.331 0.527 10 0 BCAERN Cc1ccc(NC(=O)C(=O)N[C@@H]2C[C@@H]2C)cn1 ZINC000162357767 384606167 /nfs/dbraw/zinc/60/61/67/384606167.db2.gz DLTLSLPZPUVNNX-OIBJUYFYSA-N 0 0 233.271 0.853 10 0 BCAERN COC[C@@H](C)C(=O)N(C)CCCC(=O)OC ZINC000103363730 384608116 /nfs/dbraw/zinc/60/81/16/384608116.db2.gz ZIPQAGTWCSMXGO-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN CCN(C(=O)N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000172603077 384609036 /nfs/dbraw/zinc/60/90/36/384609036.db2.gz IICZZHVBCJIDRU-VIFPVBQESA-N 0 0 249.318 0.787 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000103359162 384609388 /nfs/dbraw/zinc/60/93/88/384609388.db2.gz WACQCJARDRVKRO-IUCAKERBSA-N 0 0 231.292 0.583 10 0 BCAERN CO[C@]1(C(=O)NCCOC(C)C)CCOC1 ZINC000355874970 384610640 /nfs/dbraw/zinc/61/06/40/384610640.db2.gz ACPPEBSOCSOUMQ-LLVKDONJSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H](Nc1nccc(CO)n1)[C@H]1CCCO1 ZINC000309796534 384614259 /nfs/dbraw/zinc/61/42/59/384614259.db2.gz QGKLNIMKXPJVIT-PSASIEDQSA-N 0 0 223.276 0.948 10 0 BCAERN O=c1cc(O)nc(N2CCCCCC2)[nH]1 ZINC000100127650 384619703 /nfs/dbraw/zinc/61/97/03/384619703.db2.gz IJOREYLIDYPKAV-UHFFFAOYSA-N 0 0 209.249 0.265 10 0 BCAERN Nc1nonc1NC(=O)COc1ccccc1 ZINC000020529989 384621425 /nfs/dbraw/zinc/62/14/25/384621425.db2.gz WTOUUQAEJKKOOO-UHFFFAOYSA-N 0 0 234.215 0.669 10 0 BCAERN COC[C@H](C)C(=O)NCCCN1CCCC1=O ZINC000103426330 384622057 /nfs/dbraw/zinc/62/20/57/384622057.db2.gz SXJBRRNMUOMQIY-JTQLQIEISA-N 0 0 242.319 0.398 10 0 BCAERN CCN(CC)C(=O)CN(C)C(=O)[C@H](C)COC ZINC000103428202 384623139 /nfs/dbraw/zinc/62/31/39/384623139.db2.gz IRBNNFUUICJZPK-SNVBAGLBSA-N 0 0 244.335 0.596 10 0 BCAERN C[C@H](C(=O)NCC1CC(O)C1)n1cccn1 ZINC000084446897 384624667 /nfs/dbraw/zinc/62/46/67/384624667.db2.gz KEKOQFJDYYNOHU-XNWIYYODSA-N 0 0 223.276 0.331 10 0 BCAERN CC(C)n1nnnc1CN(C)CC(F)F ZINC000103487474 384633728 /nfs/dbraw/zinc/63/37/28/384633728.db2.gz LFMVEXIRHHRTCH-UHFFFAOYSA-N 0 0 219.239 0.951 10 0 BCAERN COC(=O)C=C(NC(C)C)C(=O)OC ZINC000100282121 384631567 /nfs/dbraw/zinc/63/15/67/384631567.db2.gz LOBVHVXHSVFWRF-FNORWQNLSA-N 0 0 201.222 0.214 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CCC[C@@H]2O)CCOC1 ZINC000356327323 384631856 /nfs/dbraw/zinc/63/18/56/384631856.db2.gz WETJIXJBVWMYJH-JFGNBEQYSA-N 0 0 243.303 0.069 10 0 BCAERN Cc1cnc(CN[C@@H]2CCC(=O)N[C@@H]2C)o1 ZINC000309768770 384595246 /nfs/dbraw/zinc/59/52/46/384595246.db2.gz JZBZDUOKHXJRDI-RKDXNWHRSA-N 0 0 223.276 0.740 10 0 BCAERN COC(=O)[C@H]1c2ccccc2C(=O)N1C ZINC000098178111 384599763 /nfs/dbraw/zinc/59/97/63/384599763.db2.gz YGJXRWPTJPMSRD-SECBINFHSA-N 0 0 205.213 0.986 10 0 BCAERN CS(=O)(=O)c1cc(Br)ncn1 ZINC000082330752 384668742 /nfs/dbraw/zinc/66/87/42/384668742.db2.gz RZHPRCNPVYBPQA-UHFFFAOYSA-N 0 0 237.078 0.643 10 0 BCAERN O=C1NC[C@H](O)Cn2c1cc1ccccc12 ZINC000169352564 384673962 /nfs/dbraw/zinc/67/39/62/384673962.db2.gz VHYVVIDYDAGJDI-VIFPVBQESA-N 0 0 216.240 0.746 10 0 BCAERN Cc1cncc(N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000309820290 384641562 /nfs/dbraw/zinc/64/15/62/384641562.db2.gz WDLKOPZQKJQMAW-BDAKNGLRSA-N 0 0 220.276 0.864 10 0 BCAERN COC(=O)c1cccc([C@H](O)C(=O)OC)c1 ZINC000082163899 384648341 /nfs/dbraw/zinc/64/83/41/384648341.db2.gz UWBLWOABFXTUQI-VIFPVBQESA-N 0 0 224.212 0.680 10 0 BCAERN NNc1ccc(C(=O)N2CCC[C@@H]2CO)cc1 ZINC000051118368 384658003 /nfs/dbraw/zinc/65/80/03/384658003.db2.gz PATHEILESULSNA-LLVKDONJSA-N 0 0 235.287 0.569 10 0 BCAERN COCCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643878118 384724097 /nfs/dbraw/zinc/72/40/97/384724097.db2.gz JVZBRFLQMNEFIS-NSHDSACASA-N 0 0 231.292 0.589 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC(F)(F)CO)O1 ZINC000183876063 384695414 /nfs/dbraw/zinc/69/54/14/384695414.db2.gz PAJLCCBFOUESMU-NKWVEPMBSA-N 0 0 223.219 0.298 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)CC1CC1 ZINC000335924009 384710448 /nfs/dbraw/zinc/71/04/48/384710448.db2.gz BDXZKXGWWOQYMV-VXNVDRBHSA-N 0 0 210.277 0.570 10 0 BCAERN CC(C)([NH3+])CC(=O)NC(C)(C)CC(=O)[O-] ZINC000082772800 384714977 /nfs/dbraw/zinc/71/49/77/384714977.db2.gz JNNLYMACYMUZBS-UHFFFAOYSA-N 0 0 216.281 0.483 10 0 BCAERN CCOCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643879228 384720109 /nfs/dbraw/zinc/72/01/09/384720109.db2.gz NHXRMNSSDXWOMD-NSHDSACASA-N 0 0 231.292 0.589 10 0 BCAERN Cc1cnn(CCNC(=O)c2cc[nH]c(=O)c2)c1 ZINC000125513979 384722424 /nfs/dbraw/zinc/72/24/24/384722424.db2.gz GUKXCZFSRSDQKY-UHFFFAOYSA-N 0 0 246.270 0.310 10 0 BCAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CCOC(C)C ZINC000643879127 384722463 /nfs/dbraw/zinc/72/24/63/384722463.db2.gz KYVPQKUVXZIBDK-GFCCVEGCSA-N 0 0 245.319 0.977 10 0 BCAERN CN1CC[C@]([NH3+])(C(=O)[O-])c2ccccc21 ZINC000082932363 384731215 /nfs/dbraw/zinc/73/12/15/384731215.db2.gz SXNALANQDWYQLC-LLVKDONJSA-N 0 0 206.245 0.765 10 0 BCAERN COC[C@H](C)C(=O)Nc1ccnc2ccnn21 ZINC000108719648 384731735 /nfs/dbraw/zinc/73/17/35/384731735.db2.gz LCHNQVKLADLNOR-QMMMGPOBSA-N 0 0 234.259 0.950 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCNC(=O)CC1 ZINC000105075953 384747452 /nfs/dbraw/zinc/74/74/52/384747452.db2.gz XZXDPCUJTARTNS-VIFPVBQESA-N 0 0 227.308 0.562 10 0 BCAERN C[C@]12C[C@H](C(=O)[O-])[NH2+][C@H]1CCCCC2=O ZINC000379919743 384821444 /nfs/dbraw/zinc/82/14/44/384821444.db2.gz RFMSIBIXNICGTN-FYBVGQRMSA-N 0 0 211.261 0.951 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC=C(F)C1 ZINC000272227631 384824181 /nfs/dbraw/zinc/82/41/81/384824181.db2.gz LPNHBMHOUKCFCI-ZETCQYMHSA-N 0 0 212.224 0.208 10 0 BCAERN Cn1ncc(I)c1CO ZINC000075844759 384826844 /nfs/dbraw/zinc/82/68/44/384826844.db2.gz MTEANBYYMSWKPM-UHFFFAOYSA-N 0 0 238.028 0.517 10 0 BCAERN C[C@@H](CO)N(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000126907906 384828726 /nfs/dbraw/zinc/82/87/26/384828726.db2.gz JTHWDBSFTTXULO-YIZRAAEISA-N 0 0 201.266 0.393 10 0 BCAERN Cc1cc(O)cc(=O)n1CC(=O)N[C@H]1C[C@@H]1C ZINC000126842975 384834976 /nfs/dbraw/zinc/83/49/76/384834976.db2.gz YLRZPQYEGRTSCW-XVKPBYJWSA-N 0 0 236.271 0.387 10 0 BCAERN Cc1nnc(N[C@@H]2CCCNC2=O)s1 ZINC000083584224 384784171 /nfs/dbraw/zinc/78/41/71/384784171.db2.gz DILAJOGIAXRECI-ZCFIWIBFSA-N 0 0 212.278 0.537 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643684794 384785540 /nfs/dbraw/zinc/78/55/40/384785540.db2.gz VNKVPWVYTBTKLV-MXWKQRLJSA-N 0 0 226.320 0.527 10 0 BCAERN CCOc1cc(SC[C@@H](O)CO)ncn1 ZINC000126360418 384796210 /nfs/dbraw/zinc/79/62/10/384796210.db2.gz PQQPOZWVVVLRHK-ZETCQYMHSA-N 0 0 230.289 0.321 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cc[nH]n2)C1 ZINC000072187726 384801582 /nfs/dbraw/zinc/80/15/82/384801582.db2.gz CLWBOYICDCLTCK-ZETCQYMHSA-N 0 0 215.278 0.159 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000375774051 384810815 /nfs/dbraw/zinc/81/08/15/384810815.db2.gz MSOXRQVWDRXHPV-BXKDBHETSA-N 0 0 242.319 0.261 10 0 BCAERN O=S(=O)(NCC1CC(O)C1)N1CCCCC1 ZINC000084448458 384870983 /nfs/dbraw/zinc/87/09/83/384870983.db2.gz ZRQPMVCMVBCBML-UHFFFAOYSA-N 0 0 248.348 0.078 10 0 BCAERN Cc1ccncc1NC(=O)C(=O)N[C@H]1C[C@H]1C ZINC000105537569 384871710 /nfs/dbraw/zinc/87/17/10/384871710.db2.gz CJQFSQRLWIMFST-BDAKNGLRSA-N 0 0 233.271 0.853 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2C=NN[C@@]2(O)C1 ZINC000105640233 384878651 /nfs/dbraw/zinc/87/86/51/384878651.db2.gz RHQNBUOAURLQOG-GMSGAONNSA-N 0 0 227.264 0.131 10 0 BCAERN CO[C@@]1(C(=O)N(C)[C@H]2CCSC2)CCOC1 ZINC000336037608 384845259 /nfs/dbraw/zinc/84/52/59/384845259.db2.gz SBWJXOVQNAVSAS-ONGXEEELSA-N 0 0 245.344 0.756 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)[C@@H](C)CO)CCOC1 ZINC000401550933 384858949 /nfs/dbraw/zinc/85/89/49/384858949.db2.gz PHHVOCCZZXXIGC-HOSYDEDBSA-N 0 0 245.319 0.315 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)C[C@H](C)O)CCOC1 ZINC000401556178 384862642 /nfs/dbraw/zinc/86/26/42/384862642.db2.gz SZNFZDVNXNCZFZ-JFGNBEQYSA-N 0 0 245.319 0.458 10 0 BCAERN CCO[C@]1(C(=O)NCC(=O)CC)CCOC1 ZINC000644413295 384867781 /nfs/dbraw/zinc/86/77/81/384867781.db2.gz QWHBOVFNNWGQGA-LLVKDONJSA-N 0 0 229.276 0.277 10 0 BCAERN CNS(=O)(=O)c1ccc(N[C@H]2C[C@H]2C)nc1 ZINC000301267617 384868516 /nfs/dbraw/zinc/86/85/16/384868516.db2.gz QARZNRBBKVLAIE-APPZFPTMSA-N 0 0 241.316 0.810 10 0 BCAERN C[C@H]1C[C@H]1Nc1ncccc1S(N)(=O)=O ZINC000301281096 384868747 /nfs/dbraw/zinc/86/87/47/384868747.db2.gz QBAJZTLEBIQEEQ-NKWVEPMBSA-N 0 0 227.289 0.549 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)c1ccccc1 ZINC000107150764 384951600 /nfs/dbraw/zinc/95/16/00/384951600.db2.gz MSHZIRXASNIKOH-GXSJLCMTSA-N 0 0 232.283 1.000 10 0 BCAERN C[C@@H](O)CNc1ncnc(Cl)c1N ZINC000057625019 384957145 /nfs/dbraw/zinc/95/71/45/384957145.db2.gz WRJBPBYWEFCZSM-SCSAIBSYSA-N 0 0 202.645 0.505 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1Cc2ccccc2C1 ZINC000105976058 384894821 /nfs/dbraw/zinc/89/48/21/384894821.db2.gz MUXAECGBDHPIAW-LLVKDONJSA-N 0 0 230.267 0.665 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1Cc2ccccc2C1 ZINC000105976061 384895716 /nfs/dbraw/zinc/89/57/16/384895716.db2.gz MUXAECGBDHPIAW-NSHDSACASA-N 0 0 230.267 0.665 10 0 BCAERN CC(C)C1(NC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000335290995 384896983 /nfs/dbraw/zinc/89/69/83/384896983.db2.gz FFXHOXYOVRTLGD-MRVPVSSYSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1cnc(N)c(I)n1 ZINC000095929616 384913411 /nfs/dbraw/zinc/91/34/11/384913411.db2.gz AEWZAFJTKOYPLK-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN C[C@H](CO)[C@H](C)Nc1nccc(N(C)C)n1 ZINC000301796252 384919953 /nfs/dbraw/zinc/91/99/53/384919953.db2.gz YRYJDQGLAQWBKF-BDAKNGLRSA-N 0 0 224.308 0.971 10 0 BCAERN CC(C)(C)[C@H](O)CN1CCOC[C@H]1C(=O)[O-] ZINC000257596724 384925957 /nfs/dbraw/zinc/92/59/57/384925957.db2.gz KUGGTLLGSWHTSW-DTWKUNHWSA-N 0 0 231.292 0.179 10 0 BCAERN COC(=O)[C@@H](O)CNc1nc(C(C)C)ns1 ZINC000302120573 384959750 /nfs/dbraw/zinc/95/97/50/384959750.db2.gz DICPKGIZYZSVMA-LURJTMIESA-N 0 0 245.304 0.607 10 0 BCAERN COC(=O)[C@H](O)CNc1nc(C(C)C)ns1 ZINC000302120575 384959910 /nfs/dbraw/zinc/95/99/10/384959910.db2.gz DICPKGIZYZSVMA-ZCFIWIBFSA-N 0 0 245.304 0.607 10 0 BCAERN CCc1nnc(CN2CCOC[C@@H]2CC)n1C ZINC000172013281 384942215 /nfs/dbraw/zinc/94/22/15/384942215.db2.gz ONEGZTBYCZWKFW-JTQLQIEISA-N 0 0 238.335 0.988 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](C)CCO)CCOC1 ZINC000401596780 384964742 /nfs/dbraw/zinc/96/47/42/384964742.db2.gz WRYQGAQMMBTOAG-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CC(C)c1noc(NCCn2ccnn2)n1 ZINC000302162850 384974924 /nfs/dbraw/zinc/97/49/24/384974924.db2.gz KERFLRFHUPEGGU-UHFFFAOYSA-N 0 0 222.252 0.897 10 0 BCAERN O=C(CCNc1cnccn1)N1CCCC1 ZINC000156837270 384986196 /nfs/dbraw/zinc/98/61/96/384986196.db2.gz LHSFMMGVNHTPFG-UHFFFAOYSA-N 0 0 220.276 0.901 10 0 BCAERN COC(=O)CN1CC[C@H](Oc2cccnc2)C1 ZINC000152191219 384993378 /nfs/dbraw/zinc/99/33/78/384993378.db2.gz KHEVFVQEJDXXBW-NSHDSACASA-N 0 0 236.271 0.708 10 0 BCAERN CO[C@@]1(CNc2ncns2)CCOC1 ZINC000156882505 385003851 /nfs/dbraw/zinc/00/38/51/385003851.db2.gz WSOFFCBGAKYHEZ-MRVPVSSYSA-N 0 0 215.278 0.756 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C[C@H]2CCCO2)C1 ZINC000345484277 385058820 /nfs/dbraw/zinc/05/88/20/385058820.db2.gz HIXUUACPZSSRML-HBNTYKKESA-N 0 0 243.303 0.164 10 0 BCAERN C[C@@H](NC(=O)c1cc[nH]c(=O)c1)C1CC1 ZINC000177583568 385059703 /nfs/dbraw/zinc/05/97/03/385059703.db2.gz MHHULOCAPGQOBQ-SSDOTTSWSA-N 0 0 206.245 0.903 10 0 BCAERN Cc1nocc1C(=O)N1C[C@@H](O)CC[C@@H]1C ZINC000402639536 385063423 /nfs/dbraw/zinc/06/34/23/385063423.db2.gz CFLGYHCODVCDLH-CBAPKCEASA-N 0 0 224.260 0.968 10 0 BCAERN O=C(Nc1ccccc1)N[C@@H]1CCOC[C@@H]1O ZINC000626183271 385068246 /nfs/dbraw/zinc/06/82/46/385068246.db2.gz YZJIKZGPPOPDCK-MNOVXSKESA-N 0 0 236.271 0.958 10 0 BCAERN CCCCNc1ncc(CCO)c(=O)[nH]1 ZINC000058823454 385026088 /nfs/dbraw/zinc/02/60/88/385026088.db2.gz UMTSGYCRRBVFEH-UHFFFAOYSA-N 0 0 211.265 0.517 10 0 BCAERN Cc1cc(C)n(-c2cc(=O)[nH]c(N)n2)n1 ZINC000058825213 385029539 /nfs/dbraw/zinc/02/95/39/385029539.db2.gz KVYTYGCKXCGXFR-UHFFFAOYSA-N 0 0 205.221 0.155 10 0 BCAERN CN1CC[NH2+]C[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000259296097 385083444 /nfs/dbraw/zinc/08/34/44/385083444.db2.gz CGPKNIAAXBUAIF-LLVKDONJSA-N 0 0 220.272 0.961 10 0 BCAERN COC(=O)c1ccccc1OCCNC(C)=O ZINC000059379085 385046116 /nfs/dbraw/zinc/04/61/16/385046116.db2.gz OXLJIDMHOKXSBG-UHFFFAOYSA-N 0 0 237.255 0.988 10 0 BCAERN Cc1nocc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000402686943 385128098 /nfs/dbraw/zinc/12/80/98/385128098.db2.gz BLAOMNRFTJNYER-PSASIEDQSA-N 0 0 224.260 0.874 10 0 BCAERN CCO[C@@]1(C(=O)NCC(C)(C)O)CCOC1 ZINC000401649999 385131899 /nfs/dbraw/zinc/13/18/99/385131899.db2.gz OYTGVFXSIAEETR-NSHDSACASA-N 0 0 231.292 0.069 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC2(CC2)CC1 ZINC000370880130 385135963 /nfs/dbraw/zinc/13/59/63/385135963.db2.gz CIZOXLCEKJGUPG-VIFPVBQESA-N 0 0 222.288 0.525 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2nnc(C)c(C)n2)C1 ZINC000310510037 385096978 /nfs/dbraw/zinc/09/69/78/385096978.db2.gz LKKUZSSOKFHJBW-ZJUUUORDSA-N 0 0 238.291 0.074 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2csnn2)C1 ZINC000308820622 385192697 /nfs/dbraw/zinc/19/26/97/385192697.db2.gz CECXIYIJBJXOIR-IUCAKERBSA-N 0 0 229.305 0.120 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](CC)CO)CCOC1 ZINC000401659198 385146513 /nfs/dbraw/zinc/14/65/13/385146513.db2.gz UFGAPJMVRJFKMF-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN CCO[C@@]1(C(=O)NCC[C@H](C)O)CCOC1 ZINC000401656913 385147346 /nfs/dbraw/zinc/14/73/46/385147346.db2.gz SNBOCAWXWBJNFI-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN Cn1nc(C(F)(F)F)c2c(N)n[nH]c21 ZINC000100460048 385159910 /nfs/dbraw/zinc/15/99/10/385159910.db2.gz WVVQBSGELOCCRH-UHFFFAOYSA-N 0 0 205.143 0.849 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CCCO)CCOC1 ZINC000401660523 385169513 /nfs/dbraw/zinc/16/95/13/385169513.db2.gz USNDEUKUZNKVTN-NSHDSACASA-N 0 0 231.292 0.023 10 0 BCAERN CCO[C@@]1(C(=O)N2CCCCO2)CCOC1 ZINC000401664400 385174011 /nfs/dbraw/zinc/17/40/11/385174011.db2.gz WKQZXVYZIGMNEZ-NSHDSACASA-N 0 0 229.276 0.736 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H]2C[C@H]2C)CCOC1 ZINC000401666891 385176789 /nfs/dbraw/zinc/17/67/89/385176789.db2.gz XSLBLQSQGCLESV-CKYFFXLPSA-N 0 0 227.304 0.954 10 0 BCAERN CC(C)[C@H](C)NC(=O)C(=O)Nc1cnn(C)c1 ZINC000152839881 385215174 /nfs/dbraw/zinc/21/51/74/385215174.db2.gz CCBZIGBVLZADSX-QMMMGPOBSA-N 0 0 238.291 0.519 10 0 BCAERN CN(Cc1cccs1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110344188 385227467 /nfs/dbraw/zinc/22/74/67/385227467.db2.gz PHIWFKQQCUCBQO-QMMMGPOBSA-N 0 0 238.312 0.843 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000110354254 385228998 /nfs/dbraw/zinc/22/89/98/385228998.db2.gz MPZFGJBBUYUNFW-SNVBAGLBSA-N 0 0 233.271 0.142 10 0 BCAERN COc1ncccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110354216 385229611 /nfs/dbraw/zinc/22/96/11/385229611.db2.gz ZJLJXSQHUCWWTI-ZETCQYMHSA-N 0 0 235.243 0.165 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C2CCC2)C1 ZINC000308866506 385233636 /nfs/dbraw/zinc/23/36/36/385233636.db2.gz XDIBZXPZDQTIJB-NXEZZACHSA-N 0 0 213.277 0.395 10 0 BCAERN CCO[C@@]1(C(=O)NCC2CC2)CCOC1 ZINC000401692423 385236206 /nfs/dbraw/zinc/23/62/06/385236206.db2.gz RMHCKJYHDIQEOM-NSHDSACASA-N 0 0 213.277 0.708 10 0 BCAERN O=C(Nc1ccc(O)cc1)[C@H]1CNC(=O)C1 ZINC000110448547 385238821 /nfs/dbraw/zinc/23/88/21/385238821.db2.gz JXYUQGXGNYCXHN-SSDOTTSWSA-N 0 0 220.228 0.467 10 0 BCAERN CCO[C@]1(C(=O)NC2CCC2)CCOC1 ZINC000401696106 385239729 /nfs/dbraw/zinc/23/97/29/385239729.db2.gz VGPXAIBVRXALDN-LLVKDONJSA-N 0 0 213.277 0.851 10 0 BCAERN O=C([C@@H]1Cn2cccc2C(=O)N1)N1CCCCC1 ZINC000257177785 385248871 /nfs/dbraw/zinc/24/88/71/385248871.db2.gz FGRNXZGXOIGWGL-JTQLQIEISA-N 0 0 247.298 0.613 10 0 BCAERN CNS(=O)(=O)c1cc(O)c(N)cc1Cl ZINC000033609484 385254200 /nfs/dbraw/zinc/25/42/00/385254200.db2.gz HXERBYOQACRHEP-UHFFFAOYSA-N 0 0 236.680 0.536 10 0 BCAERN O=C(C[C@H]1CCCO1)N1CC(n2cccn2)C1 ZINC000585570225 385310922 /nfs/dbraw/zinc/31/09/22/385310922.db2.gz KEKBVHUSPNWCLN-LLVKDONJSA-N 0 0 235.287 0.836 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H](C)COC)C(C)C ZINC000178675701 385316955 /nfs/dbraw/zinc/31/69/55/385316955.db2.gz KNJOBZDMMSGWDJ-RKDXNWHRSA-N 0 0 230.308 0.156 10 0 BCAERN CC(=O)NC1CN(C[C@H](O)c2ccc(C)cc2)C1 ZINC000191729180 385318726 /nfs/dbraw/zinc/31/87/26/385318726.db2.gz JAFIQEKEJJHQSD-AWEZNQCLSA-N 0 0 248.326 0.849 10 0 BCAERN O=CNCc1nc2ccccc2c(=O)[nH]1 ZINC000238629799 385260779 /nfs/dbraw/zinc/26/07/79/385260779.db2.gz BYNZGKHJRLSIJT-UHFFFAOYSA-N 0 0 203.201 0.169 10 0 BCAERN CO[C@H](C)CNC(=O)[C@H]1CCCO[C@@H]1C ZINC000190808813 385262563 /nfs/dbraw/zinc/26/25/63/385262563.db2.gz RNTKDJIPZYTMHL-BBBLOLIVSA-N 0 0 215.293 0.953 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCn3ncnc32)no1 ZINC000177585597 385262552 /nfs/dbraw/zinc/26/25/52/385262552.db2.gz XCKORDYVCHSKQC-MRVPVSSYSA-N 0 0 247.258 0.839 10 0 BCAERN CCO[C@@]1(C(=O)NCc2ncc[nH]2)CCOC1 ZINC000401702538 385270281 /nfs/dbraw/zinc/27/02/81/385270281.db2.gz DYYKUQJRNYLQDD-NSHDSACASA-N 0 0 239.275 0.222 10 0 BCAERN Cc1ccc(CS(=O)(=O)C[C@@H](O)CO)cc1 ZINC000177673472 385270413 /nfs/dbraw/zinc/27/04/13/385270413.db2.gz HQZMDZVZPMCAEC-NSHDSACASA-N 0 0 244.312 0.263 10 0 BCAERN C[C@H](C(N)=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000247193787 385301066 /nfs/dbraw/zinc/30/10/66/385301066.db2.gz BUXNYTKBWHPBSO-SCZZXKLOSA-N 0 0 222.292 0.431 10 0 BCAERN Cc1cn([C@@H]2CCS(=O)(=O)C2)nc1N ZINC000054404835 385329939 /nfs/dbraw/zinc/32/99/39/385329939.db2.gz XEZVMFWXERLAAO-SSDOTTSWSA-N 0 0 215.278 0.133 10 0 BCAERN CNC(=O)[C@H](NC(=O)NC1CC1)C(C)C ZINC000178822226 385332828 /nfs/dbraw/zinc/33/28/28/385332828.db2.gz HDOWQNKDBYAGBY-MRVPVSSYSA-N 0 0 213.281 0.219 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCCOCCO)O1 ZINC000180367789 385388923 /nfs/dbraw/zinc/38/89/23/385388923.db2.gz FMMYNMDVSLCONG-NXEZZACHSA-N 0 0 231.292 0.069 10 0 BCAERN CC(C)OCC(=O)NCC1CC(O)C1 ZINC000165037621 385337795 /nfs/dbraw/zinc/33/77/95/385337795.db2.gz HBXDVRHUFYXJNP-UHFFFAOYSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](NC(=O)c1cn(C)cn1)[C@H]1CCCO1 ZINC000178190447 385343224 /nfs/dbraw/zinc/34/32/24/385343224.db2.gz QXRUUROKLATPQK-WCBMZHEXSA-N 0 0 223.276 0.717 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)O ZINC000154878087 385362208 /nfs/dbraw/zinc/36/22/08/385362208.db2.gz YKTFATOPVJHGHJ-SFYZADRCSA-N 0 0 201.266 0.299 10 0 BCAERN O=C(/C=C/c1cccnc1)N1CCO[C@H](CO)C1 ZINC000168385207 385366167 /nfs/dbraw/zinc/36/61/67/385366167.db2.gz RMPJPGMLWHPSAF-PCAWENJQSA-N 0 0 248.282 0.315 10 0 BCAERN C[NH+](C)[C@@H]1CCN(C(=O)c2c[nH]c(=S)[nH]2)C1 ZINC000193077451 385382358 /nfs/dbraw/zinc/38/23/58/385382358.db2.gz FYWHGGBFPFVVMF-SSDOTTSWSA-N 0 0 240.332 0.475 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NCc1ccon1 ZINC000309120479 385424117 /nfs/dbraw/zinc/42/41/17/385424117.db2.gz NNQRMKVIGCPALA-IONNQARKSA-N 0 0 209.249 0.431 10 0 BCAERN Cc1c[nH]nc1CN[C@@H]1CCCNC1=O ZINC000309086853 385410126 /nfs/dbraw/zinc/41/01/26/385410126.db2.gz YVRHIVSCTOFKJB-MRVPVSSYSA-N 0 0 208.265 0.086 10 0 BCAERN COC[C@H](C)C(=O)NOCc1cccnc1 ZINC000155814384 385414674 /nfs/dbraw/zinc/41/46/74/385414674.db2.gz KDNYQOSVJJJTBM-VIFPVBQESA-N 0 0 224.260 0.912 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccon1 ZINC000281684577 385444035 /nfs/dbraw/zinc/44/40/35/385444035.db2.gz DLOZLCDKQTXKES-NKWVEPMBSA-N 0 0 223.232 0.072 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2C[C@@H]2C)c(=O)[nH]1 ZINC000171049349 385464910 /nfs/dbraw/zinc/46/49/10/385464910.db2.gz SDNKCTPBTWLCNG-RCOVLWMOSA-N 0 0 206.245 0.822 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCC[C@H]1CCCO ZINC000052762296 385466407 /nfs/dbraw/zinc/46/64/07/385466407.db2.gz MKJVDIWFIDJQLC-JTQLQIEISA-N 0 0 214.309 0.312 10 0 BCAERN Cn1cc([C@H]2CCCN2C(=O)C[NH+](C)C)cn1 ZINC000171347978 385479284 /nfs/dbraw/zinc/47/92/84/385479284.db2.gz RVZRCPVLMPLOGA-LLVKDONJSA-N 0 0 236.319 0.645 10 0 BCAERN CO[C@@H]1CCC[C@H]1SC[C@@H](O)CO ZINC000308129502 385461138 /nfs/dbraw/zinc/46/11/38/385461138.db2.gz HJEJVXPBBICPFR-DJLDLDEBSA-N 0 0 206.307 0.640 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(Cl)nc(C)n1 ZINC000052837027 385498421 /nfs/dbraw/zinc/49/84/21/385498421.db2.gz IGRWOICHDXEALM-QMMMGPOBSA-N 0 0 245.710 0.882 10 0 BCAERN O=C([O-])[C@@H]1CSC([C@H]2CC[NH2+]C2)=N1 ZINC000257822857 385499605 /nfs/dbraw/zinc/49/96/05/385499605.db2.gz DWDMFNZYXKBGKV-WDSKDSINSA-N 0 0 200.263 0.194 10 0 BCAERN CSCCN1CCO[C@@H](Cn2cccn2)C1 ZINC000171633843 385501823 /nfs/dbraw/zinc/50/18/23/385501823.db2.gz LRZDSYBHTJWEJK-LLVKDONJSA-N 0 0 241.360 0.947 10 0 BCAERN O=S1(=O)CCCN[C@H](C2CCC2)C1 ZINC000257866873 385504791 /nfs/dbraw/zinc/50/47/91/385504791.db2.gz PTCQANFYSDPQMD-VIFPVBQESA-N 0 0 203.307 0.563 10 0 BCAERN Cn1ncc(C(=O)Nc2ccc(=O)[nH]c2)c1N ZINC000643007094 385504908 /nfs/dbraw/zinc/50/49/08/385504908.db2.gz MUHJKGKYIWORHI-UHFFFAOYSA-N 0 0 233.231 0.355 10 0 BCAERN CC[C@H]([NH3+])C(=O)N1CCC([C@H](C)O)CC1 ZINC000225415884 385507177 /nfs/dbraw/zinc/50/71/77/385507177.db2.gz PPJXOJHDBRITNW-WPRPVWTQSA-N 0 0 214.309 0.343 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ccc(F)cn2)C1 ZINC000309286320 385509691 /nfs/dbraw/zinc/50/96/91/385509691.db2.gz OSBMJPBGZIANBB-UWVGGRQHSA-N 0 0 226.251 0.807 10 0 BCAERN CC(C)(C)C[C@@H](O)CNC(=O)[C@H]1CNC(=O)C1 ZINC000172308822 385528689 /nfs/dbraw/zinc/52/86/89/385528689.db2.gz JPYMQMYQKLSHGD-RKDXNWHRSA-N 0 0 242.319 0.036 10 0 BCAERN COC(=O)[C@@H]1CCO[C@H]1c1nccn1C ZINC000336596397 385524683 /nfs/dbraw/zinc/52/46/83/385524683.db2.gz OBNRHVLCNYGOTI-HTQZYQBOSA-N 0 0 210.233 0.671 10 0 BCAERN CC(C)n1nccc1NS(=O)(=O)N(C)C ZINC000289847584 385549994 /nfs/dbraw/zinc/54/99/94/385549994.db2.gz UTFHJHFVMIWKKI-UHFFFAOYSA-N 0 0 232.309 0.682 10 0 BCAERN CO[C@@H]1C[C@H](CO)[N@H+](CCSC)C1 ZINC000308255599 385551652 /nfs/dbraw/zinc/55/16/52/385551652.db2.gz IXUMEVILMUUBGO-RKDXNWHRSA-N 0 0 205.323 0.431 10 0 BCAERN CC(C)[C@H](C)NS(=O)(=O)N1CCC1 ZINC000308146402 385642210 /nfs/dbraw/zinc/64/22/10/385642210.db2.gz LWGVCRLVQMUDHZ-QMMMGPOBSA-N 0 0 206.311 0.571 10 0 BCAERN NC(=O)NC(=O)c1coc(Br)c1 ZINC000306941500 385654978 /nfs/dbraw/zinc/65/49/78/385654978.db2.gz HSBKEJYQZBGZMF-UHFFFAOYSA-N 0 0 233.021 0.851 10 0 BCAERN Cc1nnccc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000269986135 385655819 /nfs/dbraw/zinc/65/58/19/385655819.db2.gz QJLJJKDDZLSWFI-ONGXEEELSA-N 0 0 235.287 0.676 10 0 BCAERN Nc1nc(Cl)cc(N2C[C@@H](F)C[C@@H]2CO)n1 ZINC000309536840 385676164 /nfs/dbraw/zinc/67/61/64/385676164.db2.gz FQPZTZPAKFSPPO-NTSWFWBYSA-N 0 0 246.673 0.621 10 0 BCAERN CC[C@H](NC(=O)C(C)(Cl)Cl)C(N)=O ZINC000291695591 385686461 /nfs/dbraw/zinc/68/64/61/385686461.db2.gz NBBSYPHIUPYZQR-BYPYZUCNSA-N 0 0 227.091 0.560 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1C[C@@H](C)O[C@@H](CO)C1 ZINC000188445989 385706905 /nfs/dbraw/zinc/70/69/05/385706905.db2.gz QXONJPPVRUCTIW-OUAUKWLOSA-N 0 0 244.335 0.822 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000129247806 385742867 /nfs/dbraw/zinc/74/28/67/385742867.db2.gz UALMQDXUASBYGC-BDAKNGLRSA-N 0 0 229.276 0.575 10 0 BCAERN C[C@@H](NS(=O)(=O)N1CCC1)C1CC1 ZINC000308217804 385752210 /nfs/dbraw/zinc/75/22/10/385752210.db2.gz AVFAFGKCTJEEFM-SSDOTTSWSA-N 0 0 204.295 0.325 10 0 BCAERN Cn1ncc(Cl)c1[C@H]1COCC1=O ZINC000575530148 385856760 /nfs/dbraw/zinc/85/67/60/385856760.db2.gz GZFSCNHZZGADMN-YFKPBYRVSA-N 0 0 200.625 0.756 10 0 BCAERN CC[C@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000112447443 385845330 /nfs/dbraw/zinc/84/53/30/385845330.db2.gz QSAXHJDPYODXCU-BDAKNGLRSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@@H]1CC[C@]2(CS1)NCCNC2=O ZINC000575533735 385890916 /nfs/dbraw/zinc/89/09/16/385890916.db2.gz FHTNDULUZCPOLQ-VXNVDRBHSA-N 0 0 200.307 0.360 10 0 BCAERN C[C@@H]1CC[C@@]2(CS1)NC(=O)NC2=O ZINC000575535354 385904998 /nfs/dbraw/zinc/90/49/98/385904998.db2.gz TVXIZZBQOAJRKK-XRGYYRRGSA-N 0 0 200.263 0.480 10 0 BCAERN CC(C)C[C@@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000121637135 385860531 /nfs/dbraw/zinc/86/05/31/385860531.db2.gz STBGBQIMMTYPEG-RKDXNWHRSA-N 0 0 212.293 0.673 10 0 BCAERN Cn1c(Cl)ncc1[C@H]1COCC1=O ZINC000575532046 385883235 /nfs/dbraw/zinc/88/32/35/385883235.db2.gz VKKZOFGMCMFOEP-RXMQYKEDSA-N 0 0 200.625 0.756 10 0 BCAERN C[C@H](C[NH+]1C[C@H](C)N(C)[C@@H](C)C1)C(=O)[O-] ZINC000127780959 385932802 /nfs/dbraw/zinc/93/28/02/385932802.db2.gz WCFWJYZCAZWHPJ-UTLUCORTSA-N 0 0 214.309 0.732 10 0 BCAERN CO[C@H](C)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000189125011 385937390 /nfs/dbraw/zinc/93/73/90/385937390.db2.gz AUBBPUQFVOAHAK-YIZRAAEISA-N 0 0 201.266 0.705 10 0 BCAERN CC(=O)NCCNc1cc(C)nc(Cl)n1 ZINC000052814385 385993188 /nfs/dbraw/zinc/99/31/88/385993188.db2.gz LOEBJQFZYGVIME-UHFFFAOYSA-N 0 0 228.683 0.986 10 0 BCAERN Cc1cc(CN[C@@H]2CCCNC2=O)on1 ZINC000309061907 385949401 /nfs/dbraw/zinc/94/94/01/385949401.db2.gz WJTANVDHZUXEAL-SECBINFHSA-N 0 0 209.249 0.351 10 0 BCAERN CCCN(CC(C)C)C(=O)[C@@H](N)CC(N)=O ZINC000309252727 385998087 /nfs/dbraw/zinc/99/80/87/385998087.db2.gz OULYLRRSMAXMIX-VIFPVBQESA-N 0 0 229.324 0.084 10 0 BCAERN O=C1NCCn2c1cc1c2[C@H](O)CCC1 ZINC000261506912 386027622 /nfs/dbraw/zinc/02/76/22/386027622.db2.gz CJELWSDASMNQOU-SECBINFHSA-N 0 0 206.245 0.601 10 0 BCAERN COC[C@H](C)C(=O)NCC1(CCO)CC1 ZINC000188033726 386053859 /nfs/dbraw/zinc/05/38/59/386053859.db2.gz OOFDZHMSGLWYRJ-VIFPVBQESA-N 0 0 215.293 0.548 10 0 BCAERN O=S(=O)(NC1CCCC1)N1CC(CF)C1 ZINC000335246690 386117444 /nfs/dbraw/zinc/11/74/44/386117444.db2.gz OBBAPHWVURCJSF-UHFFFAOYSA-N 0 0 236.312 0.665 10 0 BCAERN COC(=O)[C@H]1COCCN1C1CCCC1 ZINC000162893378 386117762 /nfs/dbraw/zinc/11/77/62/386117762.db2.gz KVLOWBFURFXYMJ-SNVBAGLBSA-N 0 0 213.277 0.803 10 0 BCAERN Cc1nonc1C[C@@H]1COC(C)(C)C1=O ZINC000307179111 386084458 /nfs/dbraw/zinc/08/44/58/386084458.db2.gz JXSQFXXRTZPKQY-SSDOTTSWSA-N 0 0 210.233 0.915 10 0 BCAERN Cn1nnnc1Sc1cccc(N)c1 ZINC000037668108 386098746 /nfs/dbraw/zinc/09/87/46/386098746.db2.gz AHQHFEXUHBAUKH-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN CC[C@H](NC(=O)N1CCOCC1)C(N)=O ZINC000334603163 386160017 /nfs/dbraw/zinc/16/00/17/386160017.db2.gz JXUXCZMUGADXJF-ZETCQYMHSA-N 0 0 215.253 0.342 10 0 BCAERN CCOC[C@@H](NC(=O)[C@H]1CNC(=O)C1)C(C)C ZINC000190991235 386166447 /nfs/dbraw/zinc/16/64/47/386166447.db2.gz NNMRNPMDJYPJFG-NXEZZACHSA-N 0 0 242.319 0.300 10 0 BCAERN CCCCOC[C@@H](O)Cn1cc(C(C)=O)nn1 ZINC000310363147 386180701 /nfs/dbraw/zinc/18/07/01/386180701.db2.gz UJFNJFJQFPZREN-JTQLQIEISA-N 0 0 241.291 0.658 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cc(CO)ccn2)C1 ZINC000310124008 386129569 /nfs/dbraw/zinc/12/95/69/386129569.db2.gz ISFYTIVIONMWMF-QWRGUYRKSA-N 0 0 238.287 0.160 10 0 BCAERN c1cnn(C2CN(Cc3ccon3)C2)c1 ZINC000585571050 386196104 /nfs/dbraw/zinc/19/61/04/386196104.db2.gz XTUGMZUUNSNBQT-UHFFFAOYSA-N 0 0 204.233 0.928 10 0 BCAERN O=C(c1ccoc1Cl)N1CCO[C@H](CO)C1 ZINC000236509726 386277343 /nfs/dbraw/zinc/27/73/43/386277343.db2.gz GZGNGNYEKVWNKJ-ZETCQYMHSA-N 0 0 245.662 0.766 10 0 BCAERN COC(=O)[C@@H]1NC[C@@]12CCC[C@@H](OC)C2 ZINC000521400274 386442391 /nfs/dbraw/zinc/44/23/91/386442391.db2.gz HQXXLPFQVGEKIB-YWVKMMECSA-N 0 0 213.277 0.707 10 0 BCAERN COC(=O)[C@@H]1NC[C@]12CCC[C@H](OC)C2 ZINC000521400270 386444655 /nfs/dbraw/zinc/44/46/55/386444655.db2.gz HQXXLPFQVGEKIB-ATZCPNFKSA-N 0 0 213.277 0.707 10 0 BCAERN COC(=O)[C@H](N)Cc1c[nH]c2ncccc12 ZINC000034500733 386422616 /nfs/dbraw/zinc/42/26/16/386422616.db2.gz FGLIVUIACOOOGS-SECBINFHSA-N 0 0 219.244 0.606 10 0 BCAERN CNC(=O)C(C)(C)CNC(=O)OC(C)C ZINC000230387857 386424570 /nfs/dbraw/zinc/42/45/70/386424570.db2.gz LGMAOTYODIINTA-UHFFFAOYSA-N 0 0 216.281 0.893 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)[C@@H]1CCCO1 ZINC000399156763 386425804 /nfs/dbraw/zinc/42/58/04/386425804.db2.gz AGFPAMYMUIRHIY-GUBZILKMSA-N 0 0 213.277 0.537 10 0 BCAERN COC(=O)c1cccnc1[S@](C)(=N)=O ZINC000521399673 386436499 /nfs/dbraw/zinc/43/64/99/386436499.db2.gz DWRBHLYEUHJCMZ-CQSZACIVSA-N 0 0 214.246 0.904 10 0 BCAERN Cn1nccc1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000227180995 386466729 /nfs/dbraw/zinc/46/67/29/386466729.db2.gz NJIFHOBXHXQHLE-UWVGGRQHSA-N 0 0 237.303 0.701 10 0 BCAERN O=C1CCN(Cc2cncnc2)C(=O)C1 ZINC000299890339 386498241 /nfs/dbraw/zinc/49/82/41/386498241.db2.gz XXQXNRNFCYKLSS-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)NOC)CC2 ZINC000163335067 386518001 /nfs/dbraw/zinc/51/80/01/386518001.db2.gz KZXMEAPOUXKVRF-ZETCQYMHSA-N 0 0 239.279 0.016 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CC2(C)C)C[C@H]1C(N)=O ZINC000345054048 386455950 /nfs/dbraw/zinc/45/59/50/386455950.db2.gz MAKXIGOVGQVNHG-IWSPIJDZSA-N 0 0 224.304 0.612 10 0 BCAERN COC(=O)Cc1c(N)c(O)ccc1[N+](=O)[O-] ZINC000575641317 386574867 /nfs/dbraw/zinc/57/48/67/386574867.db2.gz PWQWBDMVIJLPRI-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN CCC[C@H](O)CN1CCn2ccnc2C1 ZINC000062256009 386576885 /nfs/dbraw/zinc/57/68/85/386576885.db2.gz IYEUTUSHGDYEIB-JTQLQIEISA-N 0 0 209.293 0.860 10 0 BCAERN CNc1ccnc(CS(C)(=O)=O)n1 ZINC000052789437 386595866 /nfs/dbraw/zinc/59/58/66/386595866.db2.gz XTHZGVHBVHJKKY-UHFFFAOYSA-N 0 0 201.251 0.063 10 0 BCAERN CCCCNS(=O)(=O)c1cc(N)ccn1 ZINC000238857191 386537507 /nfs/dbraw/zinc/53/75/07/386537507.db2.gz YGUHFJZTCPCBJO-UHFFFAOYSA-N 0 0 229.305 0.742 10 0 BCAERN OC[C@@]1(Nc2cncc(Cl)n2)CCOC1 ZINC000307398632 386609845 /nfs/dbraw/zinc/60/98/45/386609845.db2.gz UIBGSFXXLBGCCM-VIFPVBQESA-N 0 0 229.667 0.693 10 0 BCAERN O=C([C@@H]1CCSC1)N1CCCC(=O)C1 ZINC000133905825 386736987 /nfs/dbraw/zinc/73/69/87/386736987.db2.gz HIGNJWKPKOCURU-MRVPVSSYSA-N 0 0 213.302 0.931 10 0 BCAERN C[C@H](CO)[N@@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] ZINC000307581937 386738526 /nfs/dbraw/zinc/73/85/26/386738526.db2.gz SXLBCWKNUNBCSN-RGOKHQFPSA-N 0 0 213.277 0.552 10 0 BCAERN C[C@@H](O)CNC(=O)c1sccc1N ZINC000040303430 386715846 /nfs/dbraw/zinc/71/58/46/386715846.db2.gz MWXAYZSPHTVCJA-RXMQYKEDSA-N 0 0 200.263 0.441 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2CO)[nH]n1 ZINC000269107533 386750217 /nfs/dbraw/zinc/75/02/17/386750217.db2.gz IXGDGLRZFWUSKS-ZJUUUORDSA-N 0 0 237.303 0.999 10 0 BCAERN N[C@H](C(=O)NCC[C@H]1CCCO1)C(F)(F)F ZINC000645333703 386743588 /nfs/dbraw/zinc/74/35/88/386743588.db2.gz GQHQMGWMXGFYHQ-RNFRBKRXSA-N 0 0 240.225 0.561 10 0 BCAERN Brc1cnccc1Cc1nn[nH]n1 ZINC000575451389 386810342 /nfs/dbraw/zinc/81/03/42/386810342.db2.gz ZCYMJQGWSMMWNH-UHFFFAOYSA-N 0 0 240.064 0.948 10 0 BCAERN CC(C)n1ccc(NC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000280448573 386813066 /nfs/dbraw/zinc/81/30/66/386813066.db2.gz KPPHTHOTNXGWEP-QMMMGPOBSA-N 0 0 236.275 0.539 10 0 BCAERN CCCC1(C(=O)N2CCO[C@H](CO)C2)CC1 ZINC000336673683 386844331 /nfs/dbraw/zinc/84/43/31/386844331.db2.gz UGPLSFXBGODLFD-JTQLQIEISA-N 0 0 227.304 0.786 10 0 BCAERN COC(=O)[C@H](C)N1C[C@H](C)C[C@H](O)C1 ZINC000307652836 533199601 /nfs/dbraw/zinc/19/96/01/533199601.db2.gz TYVBIYSIYXTGBX-VGMNWLOBSA-N 0 0 201.266 0.251 10 0 BCAERN C[C@H](Cn1cncn1)Nc1ncns1 ZINC000302701936 386931896 /nfs/dbraw/zinc/93/18/96/386931896.db2.gz XMVDBHXGIDDKRX-ZCFIWIBFSA-N 0 0 210.266 0.630 10 0 BCAERN Cn1cc(Br)c(CNN)n1 ZINC000575574903 386978892 /nfs/dbraw/zinc/97/88/92/386978892.db2.gz CFJZNVOPPTUPAE-UHFFFAOYSA-N 0 0 205.059 0.146 10 0 BCAERN CCCS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398780862 386988847 /nfs/dbraw/zinc/98/88/47/386988847.db2.gz KEBFOJXBGDOMKY-HBNTYKKESA-N 0 0 247.360 0.819 10 0 BCAERN O=C([C@H]1CCCO1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398688063 386948164 /nfs/dbraw/zinc/94/81/64/386948164.db2.gz BJKVPBXUUDUANP-WHOHXGKFSA-N 0 0 239.315 0.785 10 0 BCAERN O=C(Nc1cnsc1)[C@H]1CSCN1 ZINC000575459032 387033246 /nfs/dbraw/zinc/03/32/46/387033246.db2.gz RBUHUEHJQLIHFZ-ZCFIWIBFSA-N 0 0 215.303 0.744 10 0 BCAERN CC(=O)NC1=C[C@H]2C=CC=C[C@H]2OC1=O ZINC000575423054 387037075 /nfs/dbraw/zinc/03/70/75/387037075.db2.gz QAZKJXYHEIHXNI-PSASIEDQSA-N 0 0 205.213 0.674 10 0 BCAERN COC(=O)COc1cc(C(F)F)[nH]n1 ZINC000575422460 387037419 /nfs/dbraw/zinc/03/74/19/387037419.db2.gz GPCBSNKRVLWARP-UHFFFAOYSA-N 0 0 206.148 0.899 10 0 BCAERN O=c1[n-]cnc(F)c1I ZINC000575460820 387038365 /nfs/dbraw/zinc/03/83/65/387038365.db2.gz VYMJHMFGMOFXIP-UHFFFAOYSA-N 0 0 239.975 0.926 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000399065007 387051111 /nfs/dbraw/zinc/05/11/11/387051111.db2.gz JZDNSCMKMRZJFH-QJPTWQEYSA-N 0 0 239.315 0.975 10 0 BCAERN C[S@](=O)c1nccc(Br)n1 ZINC000575432078 387056868 /nfs/dbraw/zinc/05/68/68/387056868.db2.gz CAXNBQAKQAKIHM-JTQLQIEISA-N 0 0 221.079 0.977 10 0 BCAERN C[C@H]([NH3+])C1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000575434162 387057558 /nfs/dbraw/zinc/05/75/58/387057558.db2.gz MIBAMWLPOLXMEB-LURJTMIESA-N 0 0 225.273 0.356 10 0 BCAERN COCCN1c2ccccc2[C@@]2(CO2)C1=O ZINC000575434096 387058335 /nfs/dbraw/zinc/05/83/35/387058335.db2.gz FPXUTRRYFAAVDS-LBPRGKRZSA-N 0 0 219.240 0.905 10 0 BCAERN NC(=O)NC(=O)[C@@H]1CCCSCC1 ZINC000575464692 387059702 /nfs/dbraw/zinc/05/97/02/387059702.db2.gz PCDLCHYKNRMGOO-ZCFIWIBFSA-N 0 0 202.279 0.715 10 0 BCAERN CCOC1(C)CN(C[C@@H](O)COC(C)C)C1 ZINC000398894694 387013387 /nfs/dbraw/zinc/01/33/87/387013387.db2.gz NRRZVWNPLMFSCU-LLVKDONJSA-N 0 0 231.336 0.883 10 0 BCAERN OC1(C[C@H]2CO2)CCC2(CC1)OCCO2 ZINC000575457937 387022783 /nfs/dbraw/zinc/02/27/83/387022783.db2.gz MTZWGUMBXZSRQL-VIFPVBQESA-N 0 0 214.261 0.824 10 0 BCAERN Brc1cnn(Cc2nnc[nH]2)c1 ZINC000575458278 387024842 /nfs/dbraw/zinc/02/48/42/387024842.db2.gz CZRDXUDCBMNXEH-UHFFFAOYSA-N 0 0 228.053 0.812 10 0 BCAERN NCC(F)(F)C(=O)Nc1ccns1 ZINC000575456244 387028004 /nfs/dbraw/zinc/02/80/04/387028004.db2.gz BJDSBDYMQFAUEN-UHFFFAOYSA-N 0 0 207.205 0.676 10 0 BCAERN C[C@@H]1CC[C@@]2(CS1)NC(=S)NC2=O ZINC000575577169 387029289 /nfs/dbraw/zinc/02/92/89/387029289.db2.gz ZOXJCVQESFXYAI-XRGYYRRGSA-N 0 0 216.331 0.645 10 0 BCAERN CO[C@@H](C)CO[C@@H](C)CO[C@@H](C)CO ZINC000031703621 387071281 /nfs/dbraw/zinc/07/12/81/387071281.db2.gz WAEVWDZKMBQDEJ-GUBZILKMSA-N 0 0 206.282 0.824 10 0 BCAERN Cn1ncc(-n2cc(N)nn2)c1Br ZINC000575468218 387082349 /nfs/dbraw/zinc/08/23/49/387082349.db2.gz YJPWWYFVDBBYRG-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN C[C@@H](NC(=S)NN)c1cscn1 ZINC000575469201 387089319 /nfs/dbraw/zinc/08/93/19/387089319.db2.gz NLASWMJQHAPGCO-SCSAIBSYSA-N 0 0 202.308 0.542 10 0 BCAERN COC(=O)C[C@@H]1CN([C@@H]2CCOC2)CCO1 ZINC000157239033 387112608 /nfs/dbraw/zinc/11/26/08/387112608.db2.gz ZKRZOFDMHKTUPB-NXEZZACHSA-N 0 0 229.276 0.039 10 0 BCAERN CCOCCNC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000071926797 387122182 /nfs/dbraw/zinc/12/21/82/387122182.db2.gz BGLNARUZIIFWOE-VHSXEESVSA-N 0 0 230.308 0.890 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1cnccc1C ZINC000135558351 387158532 /nfs/dbraw/zinc/15/85/32/387158532.db2.gz VKKCYLYDNCAYRO-ZJUUUORDSA-N 0 0 224.260 0.314 10 0 BCAERN CCCc1noc(C[C@@]2(O)CCOC2)n1 ZINC000536955780 387169045 /nfs/dbraw/zinc/16/90/45/387169045.db2.gz QXLIFQDNTWPMMY-JTQLQIEISA-N 0 0 212.249 0.716 10 0 BCAERN CCCC[C@@H](NC(=O)[C@]1(C)CC[NH2+]C1)C(=O)[O-] ZINC000062898298 387179952 /nfs/dbraw/zinc/17/99/52/387179952.db2.gz SFQDBDWPRVNLEY-BXKDBHETSA-N 0 0 242.319 0.746 10 0 BCAERN CC1(C(=O)N2CCO[C@H](Cn3cccn3)C2)CC1 ZINC000120271428 387217495 /nfs/dbraw/zinc/21/74/95/387217495.db2.gz NSFKXSYAHMIVGE-NSHDSACASA-N 0 0 249.314 0.911 10 0 BCAERN COC(=O)C1(CNC(=O)[C@H]2CC[C@H](C)O2)CC1 ZINC000187921932 387221834 /nfs/dbraw/zinc/22/18/34/387221834.db2.gz GLIGHVDOCMEXLB-DTWKUNHWSA-N 0 0 241.287 0.623 10 0 BCAERN CC[C@@H](O)CN1CC(NC(=O)C2CCC2)C1 ZINC000187967545 387223779 /nfs/dbraw/zinc/22/37/79/387223779.db2.gz VMSQTNHWUPHQBI-LLVKDONJSA-N 0 0 226.320 0.358 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccco2)C1 ZINC000284784862 387225985 /nfs/dbraw/zinc/22/59/85/387225985.db2.gz JAOXFCAZHVPHDC-DTWKUNHWSA-N 0 0 225.244 0.501 10 0 BCAERN CO[C@]1(C(=O)NCC2(CO)CCC2)CCOC1 ZINC000353555780 387227639 /nfs/dbraw/zinc/22/76/39/387227639.db2.gz WNXPCANMZWHDLN-GFCCVEGCSA-N 0 0 243.303 0.071 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000230175149 387240814 /nfs/dbraw/zinc/24/08/14/387240814.db2.gz UPSCXGUZUNGBEA-GMTAPVOTSA-N 0 0 227.304 0.642 10 0 BCAERN CC(C)CC(=O)N[C@H](C(=O)NCCO)C(C)C ZINC000097464363 387247604 /nfs/dbraw/zinc/24/76/04/387247604.db2.gz XVQCGWMSTRYBOP-NSHDSACASA-N 0 0 244.335 0.282 10 0 BCAERN CCn1cc(C(=N)NN)nc1Br ZINC000575495935 387313160 /nfs/dbraw/zinc/31/31/60/387313160.db2.gz FURYYWFBSIULBW-UHFFFAOYSA-N 0 0 232.085 0.454 10 0 BCAERN O=C(C1CC=CC1)N1C[C@H](F)C[C@H]1CO ZINC000336424697 387255183 /nfs/dbraw/zinc/25/51/83/387255183.db2.gz JWUSUNWJGCVRFE-ZJUUUORDSA-N 0 0 213.252 0.884 10 0 BCAERN O=C(CN1C[C@@H](F)C[C@H]1CO)NC1CCCC1 ZINC000368418962 387261095 /nfs/dbraw/zinc/26/10/95/387261095.db2.gz HOZDEKNRZHXKGA-ONGXEEELSA-N 0 0 244.310 0.450 10 0 BCAERN Cn1cc(C[N@@H+]2CCC[C@@H]2CCCO)nn1 ZINC000230351048 387262791 /nfs/dbraw/zinc/26/27/91/387262791.db2.gz XXZJWETXPZNVAF-LLVKDONJSA-N 0 0 224.308 0.552 10 0 BCAERN CCN(CC1CCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000230328108 387262828 /nfs/dbraw/zinc/26/28/28/387262828.db2.gz XIYOQINBCUGXSB-SNVBAGLBSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@]1(C)CCC(=O)NC1 ZINC000368535485 387296879 /nfs/dbraw/zinc/29/68/79/387296879.db2.gz WZRUTFCPFGELQG-AUTRQRHGSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1CNC(=O)C1)CC(F)F ZINC000648473582 387364604 /nfs/dbraw/zinc/36/46/04/387364604.db2.gz CNSWUZLVAOSVOK-BQBZGAKWSA-N 0 0 234.246 0.530 10 0 BCAERN CC(C)(C)[C@@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000303524456 387373049 /nfs/dbraw/zinc/37/30/49/387373049.db2.gz YITMCLNEYVOFTB-ZETCQYMHSA-N 0 0 228.292 0.724 10 0 BCAERN CC1(C(=O)N[C@@H]2CCc3ncnn3C2)CC1 ZINC000121304378 387339108 /nfs/dbraw/zinc/33/91/08/387339108.db2.gz UWXWLUOKNYFXDP-MRVPVSSYSA-N 0 0 220.276 0.509 10 0 BCAERN NC(=S)N1CCO[C@@H](C(F)(F)F)C1 ZINC000575521967 387441247 /nfs/dbraw/zinc/44/12/47/387441247.db2.gz VABZIOCRLYTVRX-SCSAIBSYSA-N 0 0 214.212 0.493 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)NCCC(N)=O)o1 ZINC000079267300 387441816 /nfs/dbraw/zinc/44/18/16/387441816.db2.gz OMYHTJXKOBIOCF-QMMMGPOBSA-N 0 0 239.275 0.824 10 0 BCAERN O=C(NC[C@]12C[C@H]1COC2)C(F)(F)F ZINC000575520374 387447074 /nfs/dbraw/zinc/44/70/74/387447074.db2.gz MEYZADHMGQIEQO-FSPLSTOPSA-N 0 0 209.167 0.701 10 0 BCAERN CC(C)(C)OC(=O)N1CC2(C1)NC(=O)CC2=O ZINC000575514279 387387666 /nfs/dbraw/zinc/38/76/66/387387666.db2.gz IUHXBELSGHHPHC-UHFFFAOYSA-N 0 0 240.259 0.065 10 0 BCAERN COc1cc(O)cc(F)c1S(N)(=O)=O ZINC000575705421 387408246 /nfs/dbraw/zinc/40/82/46/387408246.db2.gz IWGLNPYFMGNQKW-UHFFFAOYSA-N 0 0 221.209 0.187 10 0 BCAERN O=C1OCCN(CCO)[C@H]1Cc1ccccc1 ZINC000584626111 387503545 /nfs/dbraw/zinc/50/35/45/387503545.db2.gz PGSVWTORQNUPCW-LBPRGKRZSA-N 0 0 235.283 0.449 10 0 BCAERN CCCCCNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104778386 387524640 /nfs/dbraw/zinc/52/46/40/387524640.db2.gz LPQPGYNRMHHHMD-LLVKDONJSA-N 0 0 243.351 0.806 10 0 BCAERN CC[C@@H](NC(=O)C(C)(C)C(F)F)C(N)=O ZINC000362248894 387589049 /nfs/dbraw/zinc/58/90/49/387589049.db2.gz JUHPLDNWQWXSSS-RXMQYKEDSA-N 0 0 222.235 0.658 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@H]1CCCSC1 ZINC000306346149 387593115 /nfs/dbraw/zinc/59/31/15/387593115.db2.gz ASKSGWRSVOICKD-WDSKDSINSA-N 0 0 216.331 0.914 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1cccnn1 ZINC000527535342 387629314 /nfs/dbraw/zinc/62/93/14/387629314.db2.gz LKMDQJXSQJLLPI-WCBMZHEXSA-N 0 0 221.260 0.462 10 0 BCAERN CCCn1ncnc1CN1CC[C@@H](CCO)C1 ZINC000124321841 387613589 /nfs/dbraw/zinc/61/35/89/387613589.db2.gz SVVIXPVEKPLFOE-NSHDSACASA-N 0 0 238.335 0.892 10 0 BCAERN Cc1ccc(NC(=O)[C@@H]2CNC(=O)C2)c(O)c1 ZINC000124611915 387625449 /nfs/dbraw/zinc/62/54/49/387625449.db2.gz IXZWTGMDFIAVHW-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN C[C@H]1CC[C@@H](NC(=S)NN)CS1 ZINC000575533671 387554683 /nfs/dbraw/zinc/55/46/83/387554683.db2.gz CZGRQSNLOKAPPA-NTSWFWBYSA-N 0 0 205.352 0.608 10 0 BCAERN C[C@@H](NC(=O)c1ccc2[nH]cnc2c1)C(N)=O ZINC000035148475 387554763 /nfs/dbraw/zinc/55/47/63/387554763.db2.gz PFFXTGQCXPYLBQ-ZCFIWIBFSA-N 0 0 232.243 0.167 10 0 BCAERN C[C@H]1[C@@H](C)N(C(=O)[C@@H]2CNC(=O)C2)C[C@H]1C ZINC000399632111 387563186 /nfs/dbraw/zinc/56/31/86/387563186.db2.gz VCQZQRBNHDFTQT-KYXWUPHJSA-N 0 0 224.304 0.625 10 0 BCAERN O=C([O-])[C@]1(F)C[NH2+]C[C@H]1C(F)(F)F ZINC000575535036 387575643 /nfs/dbraw/zinc/57/56/43/387575643.db2.gz OFKCRSRWHGJUCV-WUJLRWPWSA-N 0 0 201.119 0.561 10 0 BCAERN COC1CC(C2N=NC(=S)N2N)C1 ZINC000575536095 387576160 /nfs/dbraw/zinc/57/61/60/387576160.db2.gz QFFKXWORGNNJKL-UHFFFAOYSA-N 0 0 200.267 0.173 10 0 BCAERN CC[C@@H]1N[C@H](C)N(C2CSC2)C1=O ZINC000575550100 387641618 /nfs/dbraw/zinc/64/16/18/387641618.db2.gz OJVJRMBXVBGOQX-XPUUQOCRSA-N 0 0 200.307 0.658 10 0 BCAERN CN([C@@H]1CCCSCC1)S(N)(=O)=O ZINC000575547806 387641707 /nfs/dbraw/zinc/64/17/07/387641707.db2.gz YUAASZSPMBHZPL-SSDOTTSWSA-N 0 0 224.351 0.407 10 0 BCAERN C[C@@H]1CCN1S(=O)(=O)c1cc[nH]n1 ZINC000575548879 387645129 /nfs/dbraw/zinc/64/51/29/387645129.db2.gz GYNHLAGOXCFAOO-ZCFIWIBFSA-N 0 0 201.251 0.193 10 0 BCAERN C[C@@H]1C[C@]1(C)NC(=O)[C@@H]1CSCN1 ZINC000575551509 387650566 /nfs/dbraw/zinc/65/05/66/387650566.db2.gz ZALZTKWIFMFBDN-FJXKBIBVSA-N 0 0 200.307 0.564 10 0 BCAERN O=C1CCC[C@@H]1[S@@](=O)[C@H]1CCOC1 ZINC000575557972 387695553 /nfs/dbraw/zinc/69/55/53/387695553.db2.gz AORNPLRSOQFHII-XICLSFFLSA-N 0 0 202.275 0.646 10 0 BCAERN O=C([O-])CCC(=O)NCCC[NH+]1CCCCC1 ZINC000036137602 387744441 /nfs/dbraw/zinc/74/44/41/387744441.db2.gz BNDSMCZNRPPANY-UHFFFAOYSA-N 0 0 242.319 0.843 10 0 BCAERN CC1(S(=O)(=O)Nc2cc[nH]n2)CC1 ZINC000575560866 387698977 /nfs/dbraw/zinc/69/89/77/387698977.db2.gz BMLKQEBCXLYHQA-UHFFFAOYSA-N 0 0 201.251 0.704 10 0 BCAERN C[C@]12CCCC[C@H]1CN2C(=O)[C@@H]1CNC(=O)C1 ZINC000629614271 387717666 /nfs/dbraw/zinc/71/76/66/387717666.db2.gz WZJJIZKEFACXKI-KWBADKCTSA-N 0 0 236.315 0.914 10 0 BCAERN C[C@H]1C(=O)NN[C@@]12CC[C@@H](C)SC2 ZINC000575564711 387721452 /nfs/dbraw/zinc/72/14/52/387721452.db2.gz XPXPUAHDHISLPP-BKPPORCPSA-N 0 0 200.307 0.911 10 0 BCAERN Cc1nsc(NC(=O)CN(C)C)n1 ZINC000266512778 387756091 /nfs/dbraw/zinc/75/60/91/387756091.db2.gz CICGZPBTNLLCAA-UHFFFAOYSA-N 0 0 200.267 0.347 10 0 BCAERN CC[C@@]1(C)COCC[N@@H+]1[C@H](C)C(=O)[O-] ZINC000306308001 387768594 /nfs/dbraw/zinc/76/85/94/387768594.db2.gz KKPGOQHYYMBBAH-SCZZXKLOSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@@]1(C)COCC[N@@H+]1[C@@H](C)C(=O)[O-] ZINC000306308003 387771962 /nfs/dbraw/zinc/77/19/62/387771962.db2.gz KKPGOQHYYMBBAH-WPRPVWTQSA-N 0 0 201.266 0.960 10 0 BCAERN COC(=O)c1ccc2c(c1F)NC(=O)C2=O ZINC000575624642 387821199 /nfs/dbraw/zinc/82/11/99/387821199.db2.gz NVOUTSYDWPVIMH-UHFFFAOYSA-N 0 0 223.159 0.747 10 0 BCAERN COC(=O)Cc1cc(OC)c(N)cc1N ZINC000575638037 387832245 /nfs/dbraw/zinc/83/22/45/387832245.db2.gz MSMRFPATYMFWRJ-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)c1cc(O)c(N)c([N+](=O)[O-])c1 ZINC000575638428 387836018 /nfs/dbraw/zinc/83/60/18/387836018.db2.gz BKLRDZXULPWULA-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1ccc(OC)c(N)c1[N+](=O)[O-] ZINC000575639637 387836911 /nfs/dbraw/zinc/83/69/11/387836911.db2.gz IZTRRRRTZIIZDT-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc(O)cc([N+](=O)[O-])c1N ZINC000575639697 387838332 /nfs/dbraw/zinc/83/83/32/387838332.db2.gz KEKBCYKAEMCYJE-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1cc(O)cc(OC)c1N ZINC000575640704 387839823 /nfs/dbraw/zinc/83/98/23/387839823.db2.gz VWRUQMIMWBCAND-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1ccc(N)c(OC)c1[N+](=O)[O-] ZINC000575641808 387844960 /nfs/dbraw/zinc/84/49/60/387844960.db2.gz XKWZTCVTTQUSJY-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1c(O)ccc(N)c1OC ZINC000575641406 387847165 /nfs/dbraw/zinc/84/71/65/387847165.db2.gz SSGDKCVCLYHLTA-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1cc(N)c(O)cc1[N+](=O)[O-] ZINC000575641370 387848135 /nfs/dbraw/zinc/84/81/35/387848135.db2.gz RUZCHQAWAQMPFX-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN CS(=O)(=O)n1ccc2cnc(Cl)nc21 ZINC000575624203 387816591 /nfs/dbraw/zinc/81/65/91/387816591.db2.gz RBLRWXDONKGLJX-UHFFFAOYSA-N 0 0 231.664 0.892 10 0 BCAERN CC(C)c1cccc(S(N)(=O)=O)n1 ZINC000575624015 387817026 /nfs/dbraw/zinc/81/70/26/387817026.db2.gz IXXOZFFDTOZYIJ-UHFFFAOYSA-N 0 0 200.263 0.852 10 0 BCAERN COc1cc([N+](=O)[O-])cc(C#N)c1C(N)=O ZINC000575644827 387877010 /nfs/dbraw/zinc/87/70/10/387877010.db2.gz BFIKOKYURBMKKK-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CCOc1cc(C#N)c(C(N)=O)cc1O ZINC000575645257 387878874 /nfs/dbraw/zinc/87/88/74/387878874.db2.gz NTWQYBCUFMUGOQ-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN CCCSCC(=O)NC[C@H]1CN(C)CCO1 ZINC000194605614 387885518 /nfs/dbraw/zinc/88/55/18/387885518.db2.gz QASMDMYSGIKOPG-JTQLQIEISA-N 0 0 246.376 0.576 10 0 BCAERN CCCSCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000194605600 387886015 /nfs/dbraw/zinc/88/60/15/387886015.db2.gz QASMDMYSGIKOPG-SNVBAGLBSA-N 0 0 246.376 0.576 10 0 BCAERN CCOCCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000194610501 387886211 /nfs/dbraw/zinc/88/62/11/387886211.db2.gz QVFVVEKCJGHWGX-LLVKDONJSA-N 0 0 244.335 0.250 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195338815 387918432 /nfs/dbraw/zinc/91/84/32/387918432.db2.gz DYNAZGAZQHKEGF-GHMZBOCLSA-N 0 0 224.304 0.330 10 0 BCAERN O=C(c1cnccn1)N1CCN2CCCC[C@@H]2C1 ZINC000195076687 387904798 /nfs/dbraw/zinc/90/47/98/387904798.db2.gz UPHZJIXXXOWMHA-LLVKDONJSA-N 0 0 246.314 0.787 10 0 BCAERN COc1ccc([C@H](O)c2cn[nH]n2)s1 ZINC000306159760 387961119 /nfs/dbraw/zinc/96/11/19/387961119.db2.gz DWYZCCKLOIKKJE-MRVPVSSYSA-N 0 0 211.246 0.957 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1C[C@@H](F)C[C@H]1CO ZINC000347398373 387961742 /nfs/dbraw/zinc/96/17/42/387961742.db2.gz NMRYYDZPVAZBBR-IUCAKERBSA-N 0 0 240.234 0.332 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)co1 ZINC000282147315 177812707 /nfs/dbraw/zinc/81/27/07/177812707.db2.gz PHNHZMVINNSINE-SCZZXKLOSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCCOC2)O1 ZINC000245993691 388000966 /nfs/dbraw/zinc/00/09/66/388000966.db2.gz ITXHLXBLXFUKTH-UTLUCORTSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCn2ncnc21 ZINC000246183047 388017213 /nfs/dbraw/zinc/01/72/13/388017213.db2.gz UGSPLJWKIANLQV-VGMNWLOBSA-N 0 0 220.276 0.885 10 0 BCAERN O=C(c1ccc[nH]1)N1CC[C@H](N2CCOCC2)C1 ZINC000082277662 388020446 /nfs/dbraw/zinc/02/04/46/388020446.db2.gz VKHXBMDLIRPRIN-NSHDSACASA-N 0 0 249.314 0.561 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N[C@H](C)C(C)C ZINC000066237112 388027259 /nfs/dbraw/zinc/02/72/59/388027259.db2.gz JMZLHYPDJJEOCL-HTQZYQBOSA-N 0 0 200.282 0.672 10 0 BCAERN CC(C)N(C)S(=O)(=O)N1CCC(=O)CC1 ZINC000042520447 388094758 /nfs/dbraw/zinc/09/47/58/388094758.db2.gz LUFLBRIMLAGGSR-UHFFFAOYSA-N 0 0 234.321 0.236 10 0 BCAERN CC[C@H](C(N)=O)[N@@H+]1CCSC[C@H]1C ZINC000251193996 388253472 /nfs/dbraw/zinc/25/34/72/388253472.db2.gz DFPQUWLOXYSJMW-HTQZYQBOSA-N 0 0 202.323 0.688 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2CO)O1 ZINC000088141977 256546048 /nfs/dbraw/zinc/54/60/48/256546048.db2.gz CLXIERSGFJSXIX-GUBZILKMSA-N 0 0 213.277 0.537 10 0 BCAERN CC[S@@](=O)Cc1nnnn1C(C)C ZINC000336662220 388259440 /nfs/dbraw/zinc/25/94/40/388259440.db2.gz WECMNLOYLOIUBI-CYBMUJFWSA-N 0 0 202.283 0.523 10 0 BCAERN Cc1cc(C(=O)N2CCO[C@H](CO)C2)co1 ZINC000161552781 177762261 /nfs/dbraw/zinc/76/22/61/177762261.db2.gz WFKCLUQAIMZWLZ-JTQLQIEISA-N 0 0 225.244 0.421 10 0 BCAERN O=c1[nH]ncc(N[C@@H]2CCC[C@H]2O)c1Cl ZINC000277158795 388353783 /nfs/dbraw/zinc/35/37/83/388353783.db2.gz SGKOVCBMIWHDEX-IYSWYEEDSA-N 0 0 229.667 0.749 10 0 BCAERN Nc1cnc(C(=O)N[C@H]2CCC[C@@H](O)C2)cn1 ZINC000646417357 388354054 /nfs/dbraw/zinc/35/40/54/388354054.db2.gz GRUKLBIOVULYLF-JGVFFNPUSA-N 0 0 236.275 0.092 10 0 BCAERN O=C1NCCN[C@@]12CCCSCC2 ZINC000575518330 388356128 /nfs/dbraw/zinc/35/61/28/388356128.db2.gz MSEJMEZXNMFODM-SECBINFHSA-N 0 0 200.307 0.362 10 0 BCAERN COC(=O)[C@@H](N[C@@H]1CCO[C@@H]1C)C1CC1 ZINC000234528594 388356641 /nfs/dbraw/zinc/35/66/41/388356641.db2.gz UMSNKZKXWWILAB-QNSHHTMESA-N 0 0 213.277 0.705 10 0 BCAERN COC[C@H]([NH3+])C(=O)NCC1(C(C)C)CC1 ZINC000234727468 388358624 /nfs/dbraw/zinc/35/86/24/388358624.db2.gz UNRNFXHUPILMEX-VIFPVBQESA-N 0 0 214.309 0.513 10 0 BCAERN C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)C1=O ZINC000575524252 388358846 /nfs/dbraw/zinc/35/88/46/388358846.db2.gz BUCOOGRDZBUYBR-KNVOCYPGSA-N 0 0 205.279 0.103 10 0 BCAERN C[C@H](O)CNc1ncnc(Cl)c1N ZINC000057625016 388365123 /nfs/dbraw/zinc/36/51/23/388365123.db2.gz WRJBPBYWEFCZSM-BYPYZUCNSA-N 0 0 202.645 0.505 10 0 BCAERN COC(=O)[C@@H]1COCCN1C1CCCC1 ZINC000162893264 388365257 /nfs/dbraw/zinc/36/52/57/388365257.db2.gz KVLOWBFURFXYMJ-JTQLQIEISA-N 0 0 213.277 0.803 10 0 BCAERN C[C@H](CO)Sc1nc(NN)ncc1F ZINC000162953582 388367099 /nfs/dbraw/zinc/36/70/99/388367099.db2.gz FZJSRDHOBADFHU-SCSAIBSYSA-N 0 0 218.257 0.374 10 0 BCAERN CCO[C@@]1(C(=O)N2CCOCC2)CCOC1 ZINC000401667067 388379514 /nfs/dbraw/zinc/37/95/14/388379514.db2.gz XVWBVOGRIIVDJN-NSHDSACASA-N 0 0 229.276 0.041 10 0 BCAERN C[C@H]1COCC[C@@H]1C(=O)c1cnn(C)n1 ZINC000306673740 388386348 /nfs/dbraw/zinc/38/63/48/388386348.db2.gz OILAOLGDCDAHGB-YUMQZZPRSA-N 0 0 209.249 0.670 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccccc1Cl ZINC000059155164 388391151 /nfs/dbraw/zinc/39/11/51/388391151.db2.gz IHNIQIZZORTGDJ-JGVFFNPUSA-N 0 0 215.636 0.785 10 0 BCAERN CCOC(=O)CCCC[NH2+][C@H](C)C(=O)[O-] ZINC000059584967 388398432 /nfs/dbraw/zinc/39/84/32/388398432.db2.gz BFCOTHCJEYUVIR-MRVPVSSYSA-N 0 0 217.265 0.783 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)N1CCCC1 ZINC000334607790 388446179 /nfs/dbraw/zinc/44/61/79/388446179.db2.gz ROPIOLZDTFPBFQ-BDAKNGLRSA-N 0 0 225.292 0.459 10 0 BCAERN COC(=O)NCCOC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000176145837 388450179 /nfs/dbraw/zinc/45/01/79/388450179.db2.gz ABAPGUYGJUGLLL-DTWKUNHWSA-N 0 0 227.260 0.932 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CC(C)(F)F ZINC000335702088 388453600 /nfs/dbraw/zinc/45/36/00/388453600.db2.gz XGCQKMONMNBSHW-BQBZGAKWSA-N 0 0 234.246 0.815 10 0 BCAERN C[C@H](NC(=O)C(=O)c1cnn(C)c1)C1CC1 ZINC000195156515 388461485 /nfs/dbraw/zinc/46/14/85/388461485.db2.gz QUQDIISICDPKQO-ZETCQYMHSA-N 0 0 221.260 0.518 10 0 BCAERN Cc1nc(=NCCOCCC[NH3+])s[n-]1 ZINC000630537317 388461754 /nfs/dbraw/zinc/46/17/54/388461754.db2.gz MGQUQKYGQGMHCE-UHFFFAOYSA-N 0 0 216.310 0.046 10 0 BCAERN CC(C)OC(=O)NCCN1CCOCC1 ZINC000126895803 388464676 /nfs/dbraw/zinc/46/46/76/388464676.db2.gz BXIRMHHWMFGNJA-UHFFFAOYSA-N 0 0 216.281 0.453 10 0 BCAERN CC(=O)CCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337594950 388473082 /nfs/dbraw/zinc/47/30/82/388473082.db2.gz JPIGWZSKJVTTSV-IUCAKERBSA-N 0 0 226.276 0.139 10 0 BCAERN CSC[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337784519 388473881 /nfs/dbraw/zinc/47/38/81/388473881.db2.gz OLWFTSWEXQIUNL-DJLDLDEBSA-N 0 0 244.360 0.769 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337788492 388474051 /nfs/dbraw/zinc/47/40/51/388474051.db2.gz RQAKCAIJTBRMEG-KXUCPTDWSA-N 0 0 242.319 0.585 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337788491 388474166 /nfs/dbraw/zinc/47/41/66/388474166.db2.gz RQAKCAIJTBRMEG-BBBLOLIVSA-N 0 0 242.319 0.585 10 0 BCAERN COC[C@H](C)CC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337715489 388474283 /nfs/dbraw/zinc/47/42/83/388474283.db2.gz HCEBVWWRSXRKPV-UTLUCORTSA-N 0 0 242.319 0.442 10 0 BCAERN CCCCOC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040167420 388412445 /nfs/dbraw/zinc/41/24/45/388412445.db2.gz CVPLLBFCTYYJKR-VIFPVBQESA-N 0 0 249.332 0.947 10 0 BCAERN CCCn1cc(N)c(S(=O)(=O)N(C)C)n1 ZINC000070451475 388436092 /nfs/dbraw/zinc/43/60/92/388436092.db2.gz ZPRJJJKZMRSXIG-UHFFFAOYSA-N 0 0 232.309 0.126 10 0 BCAERN COC[C@H](C)CNC(=O)[C@@]1(OC)CCOC1 ZINC000352419092 388537368 /nfs/dbraw/zinc/53/73/68/388537368.db2.gz LLOFURQVJXOMSC-MWLCHTKSSA-N 0 0 231.292 0.191 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@H](CO)C2)CCOC1 ZINC000353446645 388542554 /nfs/dbraw/zinc/54/25/54/388542554.db2.gz GSCZKXHYFZXIBB-CMPLNLGQSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@@]1(C(=O)Nc2ccnn2C)CCOC1 ZINC000355474571 388546792 /nfs/dbraw/zinc/54/67/92/388546792.db2.gz QHUQFSLTNHIDIS-JTQLQIEISA-N 0 0 225.248 0.164 10 0 BCAERN CO[C@]1(C(=O)NCC2(C)CC2)CCOC1 ZINC000356042705 388548370 /nfs/dbraw/zinc/54/83/70/388548370.db2.gz UEPLGDJHFNFKSD-LLVKDONJSA-N 0 0 213.277 0.708 10 0 BCAERN CC1CC(C(=O)NCC2(O)CCOCC2)C1 ZINC000547823248 388489286 /nfs/dbraw/zinc/48/92/86/388489286.db2.gz IRESBUCBBMACFZ-UHFFFAOYSA-N 0 0 227.304 0.690 10 0 BCAERN CC[C@@H](CCO)CNC(=O)[C@]1(OC)CCOC1 ZINC000356321328 388548793 /nfs/dbraw/zinc/54/87/93/388548793.db2.gz UDYGRWKULHLPLZ-JQWIXIFHSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@@H](O)CC2)CCOC1 ZINC000341443501 388495497 /nfs/dbraw/zinc/49/54/97/388495497.db2.gz XIGURSWRETTZAJ-ZYHUDNBSSA-N 0 0 243.303 0.165 10 0 BCAERN CC(C)NC(=O)CNC(=O)N[C@@H](C)C(C)C ZINC000078435370 388500012 /nfs/dbraw/zinc/50/00/12/388500012.db2.gz HMVOXMQQDGDMQP-VIFPVBQESA-N 0 0 229.324 0.855 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2cc(C)ccn2)C1 ZINC000343322679 388500047 /nfs/dbraw/zinc/50/00/47/388500047.db2.gz RPQNYSOHIOGCIV-MNOVXSKESA-N 0 0 222.288 0.976 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2cccc(C)n2)C1 ZINC000343329613 388500476 /nfs/dbraw/zinc/50/04/76/388500476.db2.gz CATPYKQYNLOVFW-GHMZBOCLSA-N 0 0 222.288 0.976 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CC[C@@H]2C)CCOC1 ZINC000343909261 388504150 /nfs/dbraw/zinc/50/41/50/388504150.db2.gz BTAGKAFFDYJOBO-ATZCPNFKSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H]2CCSC2)CCOC1 ZINC000344651368 388508864 /nfs/dbraw/zinc/50/88/64/388508864.db2.gz ZAWLHIBJTOXOSE-ONGXEEELSA-N 0 0 245.344 0.661 10 0 BCAERN CCc1cnc(CN2C[C@@H](O)C[C@@H]2CO)o1 ZINC000548116825 388515097 /nfs/dbraw/zinc/51/50/97/388515097.db2.gz GZOBTJYEYZUJGA-BDAKNGLRSA-N 0 0 226.276 0.165 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](CO)C(C)C)CCOC1 ZINC000345903795 388518658 /nfs/dbraw/zinc/51/86/58/388518658.db2.gz ZXSRYENLMUNSES-CMPLNLGQSA-N 0 0 245.319 0.173 10 0 BCAERN CCN(CC)C(=O)NCCC(=O)NC(C)C ZINC000079132271 388524270 /nfs/dbraw/zinc/52/42/70/388524270.db2.gz CXVUWKGKHGKJOJ-UHFFFAOYSA-N 0 0 229.324 0.953 10 0 BCAERN CCC(=O)NC1=CC[C@@H]2N[C@H](N)SC2=C1 ZINC000054967561 388595608 /nfs/dbraw/zinc/59/56/08/388595608.db2.gz XCKTVIZGRNFWRE-XVKPBYJWSA-N 0 0 225.317 0.631 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)[C@@H](C)OC ZINC000187660951 388610014 /nfs/dbraw/zinc/61/00/14/388610014.db2.gz IFPAKRKIAMDWOX-LDYMZIIASA-N 0 0 229.276 0.575 10 0 BCAERN CC[C@@H](NC(=O)C(C)(C)CC)C(N)=O ZINC000357853597 388553418 /nfs/dbraw/zinc/55/34/18/388553418.db2.gz ZMHGGEZPHQMXRQ-SSDOTTSWSA-N 0 0 200.282 0.803 10 0 BCAERN CO[C@@]1(C(=O)N2CCO[C@H](C)C2)CCOC1 ZINC000357872829 388554046 /nfs/dbraw/zinc/55/40/46/388554046.db2.gz BTVPDPWTQNZOGT-KOLCDFICSA-N 0 0 229.276 0.039 10 0 BCAERN CN(C)S(=O)(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000361780951 388560964 /nfs/dbraw/zinc/56/09/64/388560964.db2.gz AMWJMVCCKOBYSQ-NXEZZACHSA-N 0 0 248.348 0.436 10 0 BCAERN CC[C@@H](NC(=O)C1CC(F)(F)C1)C(N)=O ZINC000362264785 388562150 /nfs/dbraw/zinc/56/21/50/388562150.db2.gz ZXFQXGJKBHZROC-ZCFIWIBFSA-N 0 0 220.219 0.412 10 0 BCAERN O=C([C@H]1CCCC12CC2)N1CCO[C@H](CO)C1 ZINC000528865698 388579474 /nfs/dbraw/zinc/57/94/74/388579474.db2.gz UNIYWVBCYIFWRB-WDEREUQCSA-N 0 0 239.315 0.786 10 0 BCAERN Cn1cnc(N)c(Br)c1=O ZINC000222194366 388584145 /nfs/dbraw/zinc/58/41/45/388584145.db2.gz OELUMNRSWRTVCF-UHFFFAOYSA-N 0 0 204.027 0.125 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](Cc2cccnc2)C[NH2+]1 ZINC000199483252 388622367 /nfs/dbraw/zinc/62/23/67/388622367.db2.gz BGIXKHYNFLDHDA-NXEZZACHSA-N 0 0 206.245 0.687 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](Cc2cccnc2)C[NH2+]1 ZINC000199483284 388622508 /nfs/dbraw/zinc/62/25/08/388622508.db2.gz BGIXKHYNFLDHDA-UWVGGRQHSA-N 0 0 206.245 0.687 10 0 BCAERN CS[C@@H](C)CC(=O)N1CC(NC(C)=O)C1 ZINC000190525968 388652098 /nfs/dbraw/zinc/65/20/98/388652098.db2.gz GCIHATZVMCFWBS-ZETCQYMHSA-N 0 0 230.333 0.475 10 0 BCAERN CNNc1cnn(C)c(=O)c1Br ZINC000575450406 388734343 /nfs/dbraw/zinc/73/43/43/388734343.db2.gz VALOKKALZMXLIL-UHFFFAOYSA-N 0 0 233.069 0.089 10 0 BCAERN Cc1cc(=O)c(C(=O)NC[C@@H]2CCOC2)c[nH]1 ZINC000219889052 177712732 /nfs/dbraw/zinc/71/27/32/177712732.db2.gz AOYKVQKWRHOMNS-VIFPVBQESA-N 0 0 236.271 0.450 10 0 BCAERN CC[C@](C)(O)C[N@@H+]1C[C@@H](C)O[C@H](COC)C1 ZINC000251439366 388748519 /nfs/dbraw/zinc/74/85/19/388748519.db2.gz BBFCEANPVXOKAB-WOPDTQHZSA-N 0 0 231.336 0.883 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H](O)C(F)(F)F ZINC000225820949 388690211 /nfs/dbraw/zinc/69/02/11/388690211.db2.gz TXZDJDFEVBLINI-QYNIQEEDSA-N 0 0 241.209 0.451 10 0 BCAERN CC[C@](C)(O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225818708 388690801 /nfs/dbraw/zinc/69/08/01/388690801.db2.gz JZYNDCRLEMCXFX-NGZCFLSTSA-N 0 0 215.293 0.689 10 0 BCAERN CN(C)S(=O)(=O)[C@H]1C[NH2+]C[C@@H]1C(F)(F)F ZINC000396538650 388702268 /nfs/dbraw/zinc/70/22/68/388702268.db2.gz YYUGNJGRBQFONV-WDSKDSINSA-N 0 0 246.254 0.028 10 0 BCAERN Fc1ccc(NC[C@@H]2C[NH2+]CCO2)nc1 ZINC000227786721 388758719 /nfs/dbraw/zinc/75/87/19/388758719.db2.gz WBXPEOLUKGDVRD-VIFPVBQESA-N 0 0 211.240 0.621 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1Cc2ccccc2O1 ZINC000091538222 388767161 /nfs/dbraw/zinc/76/71/61/388767161.db2.gz VAXWEPSDLSYIKI-OCTTZUBCSA-N 0 0 247.294 0.877 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCc1nc[nH]n1 ZINC000230170696 388819589 /nfs/dbraw/zinc/81/95/89/388819589.db2.gz ALEWGUXNPJABFM-YUMQZZPRSA-N 0 0 208.265 0.857 10 0 BCAERN O=C1N[C@@H]2CCO[C@H]2C(=O)N1Cc1ccccc1 ZINC000575462685 388825996 /nfs/dbraw/zinc/82/59/96/388825996.db2.gz OVAAEUHYZITJNO-GHMZBOCLSA-N 0 0 246.266 0.896 10 0 BCAERN Cn1nnc(Br)c1[C@H]1COC[C@H]1O ZINC000575463428 388828425 /nfs/dbraw/zinc/82/84/25/388828425.db2.gz BWOWLIASHZUIHY-CRCLSJGQSA-N 0 0 248.080 0.052 10 0 BCAERN Cn1nc(Br)cc1[C@@H]1CC(=O)N1 ZINC000575464678 388832286 /nfs/dbraw/zinc/83/22/86/388832286.db2.gz ZIPPBKWJCSQFMJ-BYPYZUCNSA-N 0 0 230.065 0.744 10 0 BCAERN C[C@@H](Nc1cnn(C)c1Cl)C(N)=O ZINC000575466834 388838214 /nfs/dbraw/zinc/83/82/14/388838214.db2.gz JRTIUHHWRLXJNQ-SCSAIBSYSA-N 0 0 202.645 0.359 10 0 BCAERN CC1(C)[C@@H](CO)[C@]12CCS(=O)(=O)C2 ZINC000301030541 388845152 /nfs/dbraw/zinc/84/51/52/388845152.db2.gz UPQHNCAGSNHIRO-VXNVDRBHSA-N 0 0 204.291 0.440 10 0 BCAERN Nc1nccnc1C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000649121703 388839315 /nfs/dbraw/zinc/83/93/15/388839315.db2.gz PCVWKPMSFYMAST-DJLDLDEBSA-N 0 0 232.287 0.977 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CCCOC1 ZINC000337693945 388870885 /nfs/dbraw/zinc/87/08/85/388870885.db2.gz AAASWQPLEMRUOU-IVZWLZJFSA-N 0 0 240.303 0.196 10 0 BCAERN CC(C)=CC[NH+]1CCC([C@H](O)C(N)=O)CC1 ZINC000299746714 388846600 /nfs/dbraw/zinc/84/66/00/388846600.db2.gz ZICMONDAHLHXBF-NSHDSACASA-N 0 0 226.320 0.511 10 0 BCAERN C[C@H]1Oc2cc(N)ccc2N(CCO)C1=O ZINC000011568845 132319769 /nfs/dbraw/zinc/31/97/69/132319769.db2.gz FOTCZJRPYTZLNW-SSDOTTSWSA-N 0 0 222.244 0.375 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC(=O)NCC2CC2)O1 ZINC000179839934 322822199 /nfs/dbraw/zinc/82/21/99/322822199.db2.gz ZANNURIZNPTZIY-WCBMZHEXSA-N 0 0 240.303 0.196 10 0 BCAERN C(c1noc([C@H]2COCCN2)n1)C1CC1 ZINC000087580323 533378868 /nfs/dbraw/zinc/37/88/68/533378868.db2.gz IVPBTSXXUPKXHY-MRVPVSSYSA-N 0 0 209.249 0.683 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC(=O)NCC2CC2)O1 ZINC000179839961 322822303 /nfs/dbraw/zinc/82/23/03/322822303.db2.gz ZANNURIZNPTZIY-WPRPVWTQSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2ncccc2O)C1 ZINC000401735254 533671258 /nfs/dbraw/zinc/67/12/58/533671258.db2.gz GAONCROJEFLAAS-RKDXNWHRSA-N 0 0 236.271 0.630 10 0 BCAERN Cc1cnc(C(=O)NCC2CC(O)C2)cn1 ZINC000084446565 322835206 /nfs/dbraw/zinc/83/52/06/322835206.db2.gz ZGBAEHBULASMTP-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN C[C@@H](C(=O)NCC1CC(O)C1)n1cccn1 ZINC000084446895 322835673 /nfs/dbraw/zinc/83/56/73/322835673.db2.gz KEKOQFJDYYNOHU-IDKOKCKLSA-N 0 0 223.276 0.331 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2ccc(=O)[nH]c2)C1 ZINC000401739435 533672038 /nfs/dbraw/zinc/67/20/38/533672038.db2.gz ILLYJWRUIHBXSZ-PSASIEDQSA-N 0 0 236.271 0.630 10 0 BCAERN C[C@H]1CN(c2ccc(N)cc2C(N)=O)C[C@H](C)O1 ZINC000041079888 132224006 /nfs/dbraw/zinc/22/40/06/132224006.db2.gz LMHGABGHVHIRKH-IUCAKERBSA-N 0 0 249.314 0.981 10 0 BCAERN C[C@H](O)C1CCN(c2nccc(CO)n2)CC1 ZINC000341384727 132226224 /nfs/dbraw/zinc/22/62/24/132226224.db2.gz XOQYVUALGCVVIT-VIFPVBQESA-N 0 0 237.303 0.566 10 0 BCAERN CN1c2cccc(N)c2OCS1(=O)=O ZINC000077254441 132236067 /nfs/dbraw/zinc/23/60/67/132236067.db2.gz JEVKEPHOZVKIIM-UHFFFAOYSA-N 0 0 214.246 0.385 10 0 BCAERN O=C1CN(c2cnc3c(n2)CCCC3)CCN1 ZINC000333532422 132244975 /nfs/dbraw/zinc/24/49/75/132244975.db2.gz MLEDRTQBUUPJIO-UHFFFAOYSA-N 0 0 232.287 0.292 10 0 BCAERN [NH3+]CCc1cc(=O)[nH]c(N2CCCCC2)n1 ZINC000026511080 132293465 /nfs/dbraw/zinc/29/34/65/132293465.db2.gz ARFGVEZGZYQDCQ-UHFFFAOYSA-N 0 0 222.292 0.261 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(N2CCC(C)CC2)n1 ZINC000057330153 132300830 /nfs/dbraw/zinc/30/08/30/132300830.db2.gz ZCSPDLRHRDTSHC-UHFFFAOYSA-N 0 0 247.302 0.962 10 0 BCAERN CCc1cc2n[nH]c(=O)n2c(N2CCCCC2)n1 ZINC000057330184 132300951 /nfs/dbraw/zinc/30/09/51/132300951.db2.gz DJWCLQCDCUDIOO-UHFFFAOYSA-N 0 0 247.302 0.970 10 0 BCAERN NC(=O)[C@@]1(O)CCCN(c2cccc(F)n2)C1 ZINC000284674307 132306912 /nfs/dbraw/zinc/30/69/12/132306912.db2.gz QOSSYKSFCFCHPT-LLVKDONJSA-N 0 0 239.250 0.037 10 0 BCAERN C[C@H]1Oc2cc(N)ccc2N(CCCO)C1=O ZINC000011568837 132319752 /nfs/dbraw/zinc/31/97/52/132319752.db2.gz KYCAOUBDJRFROP-MRVPVSSYSA-N 0 0 236.271 0.765 10 0 BCAERN [O-]C1=[NH+]N(c2cccc(Cl)n2)CCN1 ZINC000013759090 132322309 /nfs/dbraw/zinc/32/23/09/132322309.db2.gz AEXMTKPUGLALST-UHFFFAOYSA-N 0 0 212.640 0.769 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)C2)cc1 ZINC000020079132 132329956 /nfs/dbraw/zinc/32/99/56/132329956.db2.gz UTDGWGHLQNPKOZ-UHFFFAOYSA-N 0 0 204.229 0.435 10 0 BCAERN O=C(NC1CC1)c1cnc(N2CCOCC2)nc1 ZINC000021930730 132331962 /nfs/dbraw/zinc/33/19/62/132331962.db2.gz NMDGYRPFYZABRI-UHFFFAOYSA-N 0 0 248.286 0.205 10 0 BCAERN COCc1cc(=O)[nH]c(N2CCCCC2)n1 ZINC000022449235 132332888 /nfs/dbraw/zinc/33/28/88/132332888.db2.gz MUMRPTSROLMFBW-UHFFFAOYSA-N 0 0 223.276 0.907 10 0 BCAERN Nc1c2ncsc2ccc1N1CCNC(=O)C1 ZINC000035344137 132338246 /nfs/dbraw/zinc/33/82/46/132338246.db2.gz WPPKYKVMSCUJIZ-UHFFFAOYSA-N 0 0 248.311 0.815 10 0 BCAERN C[C@@H](O)c1cc(F)ccc1N1CCNC(=O)C1 ZINC000035631419 132338844 /nfs/dbraw/zinc/33/88/44/132338844.db2.gz DXIZJBCZWBCAKR-MRVPVSSYSA-N 0 0 238.262 0.815 10 0 BCAERN CCOc1nc(N2CCOCC2)ccc1N ZINC000037066263 132343357 /nfs/dbraw/zinc/34/33/57/132343357.db2.gz SUJCWKSYZCGWFP-UHFFFAOYSA-N 0 0 223.276 0.899 10 0 BCAERN Cn1ncc2c1ncnc2N1CCCC[C@@H]1CO ZINC000040429133 132347330 /nfs/dbraw/zinc/34/73/30/132347330.db2.gz CDRNUNCEIASVKD-SECBINFHSA-N 0 0 247.302 0.715 10 0 BCAERN Nc1cnc(N2CCC(CO)CC2)nc1 ZINC000040455569 132347856 /nfs/dbraw/zinc/34/78/56/132347856.db2.gz RAKSSNZNEFSHAH-UHFFFAOYSA-N 0 0 208.265 0.268 10 0 BCAERN C[C@H]1COCCN1c1ncccc1CO ZINC000040877936 132348811 /nfs/dbraw/zinc/34/88/11/132348811.db2.gz VOYDTKKXZWMKHS-VIFPVBQESA-N 0 0 208.261 0.799 10 0 BCAERN CN1CCN(c2nc(N)c3c(n2)CCCC3)CC1 ZINC000039252741 132350678 /nfs/dbraw/zinc/35/06/78/132350678.db2.gz KVZUQYVLMMHKKD-UHFFFAOYSA-N 0 0 247.346 0.689 10 0 BCAERN CNC(=O)[C@H]1CCCCN1c1ccc(N)cn1 ZINC000042420859 132351496 /nfs/dbraw/zinc/35/14/96/132351496.db2.gz HEMHTLJJOSHCIM-SNVBAGLBSA-N 0 0 234.303 0.769 10 0 BCAERN [NH3+]C1CCN(c2ccnc(C(=O)[O-])c2)CC1 ZINC000042429920 132351952 /nfs/dbraw/zinc/35/19/52/132351952.db2.gz JEPUOTTXSXIBOJ-UHFFFAOYSA-N 0 0 221.260 0.707 10 0 BCAERN NC(=O)CC1CCN(c2ncc(N)cn2)CC1 ZINC000042427982 132352042 /nfs/dbraw/zinc/35/20/42/132352042.db2.gz KBNPXVBAFIBPTL-UHFFFAOYSA-N 0 0 235.291 0.151 10 0 BCAERN CNc1ccnc(N2CCN(C)CC2)n1 ZINC000050852712 132359479 /nfs/dbraw/zinc/35/94/79/132359479.db2.gz LQKHWOBEGHMJNB-UHFFFAOYSA-N 0 0 207.281 0.270 10 0 BCAERN CNC(=O)CCN1c2ccc(N)cc2CCC1=O ZINC000051759410 132361695 /nfs/dbraw/zinc/36/16/95/132361695.db2.gz MTRSGKHBRJVMIX-UHFFFAOYSA-N 0 0 247.298 0.684 10 0 BCAERN O=C1CNCCN1c1ccc(F)cc1F ZINC000070918436 132390794 /nfs/dbraw/zinc/39/07/94/132390794.db2.gz ASNDDIMHUDPOHX-UHFFFAOYSA-N 0 0 212.199 0.901 10 0 BCAERN O=C1CNCCN1c1ccc(F)c(F)c1 ZINC000070918438 132391130 /nfs/dbraw/zinc/39/11/30/132391130.db2.gz CYHQOGURXKEHOI-UHFFFAOYSA-N 0 0 212.199 0.901 10 0 BCAERN Cc1ccc(N2CC[NH2+]C[C@H]2C(=O)[O-])nc1 ZINC000084024906 132426035 /nfs/dbraw/zinc/42/60/35/132426035.db2.gz RNDVLCICPGJUOD-VIFPVBQESA-N 0 0 221.260 0.253 10 0 BCAERN Nc1ccc(N2CCOCC2=O)cc1N ZINC000114985154 132438413 /nfs/dbraw/zinc/43/84/13/132438413.db2.gz ADIGYOVKNNNFKB-UHFFFAOYSA-N 0 0 207.233 0.214 10 0 BCAERN Cc1[nH]nc(C(=O)N2CC[C@@H](CCO)C2)c1C ZINC000334265063 133608263 /nfs/dbraw/zinc/60/82/63/133608263.db2.gz LIULUGKLQVMDKG-JTQLQIEISA-N 0 0 237.303 0.871 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)N2CCSCC2)C1 ZINC000334687488 133721680 /nfs/dbraw/zinc/72/16/80/133721680.db2.gz DHVGCTOPSVQBJI-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)N1CCSCC1 ZINC000335262123 133818868 /nfs/dbraw/zinc/81/88/68/133818868.db2.gz DFHWNCVUNGGPEN-ZJUUUORDSA-N 0 0 244.360 0.906 10 0 BCAERN O=C(N1CC(CO)C1)N1CCSCC1 ZINC000335975239 134031096 /nfs/dbraw/zinc/03/10/96/134031096.db2.gz IIIYUUZMDJEZBO-UHFFFAOYSA-N 0 0 216.306 0.079 10 0 BCAERN O=C(N1CCC[C@H]1CF)[C@]1(O)CCSC1 ZINC000335977086 134031883 /nfs/dbraw/zinc/03/18/83/134031883.db2.gz MOIZFUQNEYIGGX-WPRPVWTQSA-N 0 0 233.308 0.815 10 0 BCAERN C[NH+](C)CC(=O)N1CCC[C@@H]1CCCO ZINC000167861313 134154409 /nfs/dbraw/zinc/15/44/09/134154409.db2.gz YYPDRVNEEHRUDT-SNVBAGLBSA-N 0 0 214.309 0.312 10 0 BCAERN Cc1cccc(CC(=O)N2CCO[C@H](CO)C2)c1 ZINC000168365597 134197523 /nfs/dbraw/zinc/19/75/23/134197523.db2.gz UHFOZZROLGJMIP-ZDUSSCGKSA-N 0 0 249.310 0.757 10 0 BCAERN CCn1cncc1CN1CC(O)(CC)C1 ZINC000085192463 134248052 /nfs/dbraw/zinc/24/80/52/134248052.db2.gz XRHILNUGHIHCCH-UHFFFAOYSA-N 0 0 209.293 0.860 10 0 BCAERN CC(C)CNC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240122 134251899 /nfs/dbraw/zinc/25/18/99/134251899.db2.gz QRYCQJLBPDTAFO-QMMMGPOBSA-N 0 0 222.292 0.682 10 0 BCAERN CNC(=O)C1(C(=O)N[C@@H](C)C2CC2)CC1 ZINC000171672523 134257385 /nfs/dbraw/zinc/25/73/85/134257385.db2.gz VOAVMKPZLMJFOQ-ZETCQYMHSA-N 0 0 210.277 0.427 10 0 BCAERN COCCN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173655980 134275982 /nfs/dbraw/zinc/27/59/82/134275982.db2.gz JGERIGLRNIFQHL-SECBINFHSA-N 0 0 226.280 0.133 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1cscn1 ZINC000177607012 134300739 /nfs/dbraw/zinc/30/07/39/134300739.db2.gz BDRJIEHZNPJIPJ-SSDOTTSWSA-N 0 0 249.299 1.000 10 0 BCAERN Cc1cnc([C@H](C)NC[C@@H]2CN(C)CCO2)o1 ZINC000220940059 134314762 /nfs/dbraw/zinc/31/47/62/134314762.db2.gz JZDLHXBNTVLACO-WDEREUQCSA-N 0 0 239.319 0.964 10 0 BCAERN Cc1cnc([C@@H](C)NC[C@@H]2CN(C)CCO2)o1 ZINC000220940011 134315162 /nfs/dbraw/zinc/31/51/62/134315162.db2.gz JZDLHXBNTVLACO-GHMZBOCLSA-N 0 0 239.319 0.964 10 0 BCAERN Cc1cnc([C@@H](C)NC[C@H]2CN(C)CCO2)o1 ZINC000220940133 134315361 /nfs/dbraw/zinc/31/53/61/134315361.db2.gz JZDLHXBNTVLACO-MNOVXSKESA-N 0 0 239.319 0.964 10 0 BCAERN C[C@H](CN1CCOC[C@@H]1C(N)=O)c1ccccc1 ZINC000179732090 134320471 /nfs/dbraw/zinc/32/04/71/134320471.db2.gz DHSLPCKCALZZOG-DGCLKSJQSA-N 0 0 248.326 0.976 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1O ZINC000221217262 134322391 /nfs/dbraw/zinc/32/23/91/134322391.db2.gz KZOTYDMHSKBVRF-ZJUUUORDSA-N 0 0 228.292 0.141 10 0 BCAERN COC[C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000181355601 134335833 /nfs/dbraw/zinc/33/58/33/134335833.db2.gz SATVIVWENPBZMW-BBBLOLIVSA-N 0 0 215.293 0.905 10 0 BCAERN C[C@H](CO)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225637371 134355978 /nfs/dbraw/zinc/35/59/78/134355978.db2.gz YARPUGBHYVXYOM-SSDOTTSWSA-N 0 0 234.255 0.292 10 0 BCAERN C[C@@H](O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225637289 134356029 /nfs/dbraw/zinc/35/60/29/134356029.db2.gz BDRZHBLFDGWLHR-SSDOTTSWSA-N 0 0 234.255 0.292 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cccnc1Cl ZINC000184004165 134356070 /nfs/dbraw/zinc/35/60/70/134356070.db2.gz WMVGKEOLRVYHOD-ZJUUUORDSA-N 0 0 242.706 0.663 10 0 BCAERN COC[C@H](C)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225635528 134356074 /nfs/dbraw/zinc/35/60/74/134356074.db2.gz AFUHLKKUAOVZRA-QMMMGPOBSA-N 0 0 248.282 0.946 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)SC[C@@H](O)CO ZINC000226238537 134362025 /nfs/dbraw/zinc/36/20/25/134362025.db2.gz HALNMWGNJVJHDN-CIUDSAMLSA-N 0 0 235.349 0.376 10 0 BCAERN CCC(CC)C(=O)N1CC(NC(=O)COC)C1 ZINC000185225113 134375418 /nfs/dbraw/zinc/37/54/18/134375418.db2.gz NFSSGWBZDBVHOZ-UHFFFAOYSA-N 0 0 242.319 0.396 10 0 BCAERN CCC[C@H](C)C(=O)N1CC(NC(=O)COC)C1 ZINC000185245896 134375734 /nfs/dbraw/zinc/37/57/34/134375734.db2.gz SZQBVMSPFZNLDD-VIFPVBQESA-N 0 0 242.319 0.396 10 0 BCAERN CC(C)(NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000227507943 134382054 /nfs/dbraw/zinc/38/20/54/134382054.db2.gz JAYLBRATZWILEE-SSDOTTSWSA-N 0 0 210.277 0.427 10 0 BCAERN CC(C)N1C(=O)[C@@H]2[C@@H]3C[C@H]4[C@H](O[C@@]1(C)[C@@H]42)[C@@H]3O ZINC000053995053 134386892 /nfs/dbraw/zinc/38/68/92/134386892.db2.gz MVHFUKZVLDXLFV-CROIQVSDSA-N 0 0 237.299 0.595 10 0 BCAERN O=C(NCCC(F)(F)F)[C@@H]1COCCN1 ZINC000083873658 134419559 /nfs/dbraw/zinc/41/95/59/134419559.db2.gz GYQNZFJXHYSCBY-LURJTMIESA-N 0 0 226.198 0.043 10 0 BCAERN COCCOCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000150860846 134456883 /nfs/dbraw/zinc/45/68/83/134456883.db2.gz DBBBGGIONPGXCW-NXEZZACHSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1cccc(O)c1 ZINC000188100535 134489575 /nfs/dbraw/zinc/48/95/75/134489575.db2.gz NJDGONCACKEHQW-SECBINFHSA-N 0 0 248.282 0.743 10 0 BCAERN C[C@@H]1CC[C@H](CNC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000230506250 134522570 /nfs/dbraw/zinc/52/25/70/134522570.db2.gz LEPAHGPWWCEDSH-UTLUCORTSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1nccs1 ZINC000189083469 134540285 /nfs/dbraw/zinc/54/02/85/134540285.db2.gz DMSCKQGNROIFKE-MRVPVSSYSA-N 0 0 225.317 0.854 10 0 BCAERN CC[C@H](C)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000189935687 134554424 /nfs/dbraw/zinc/55/44/24/134554424.db2.gz ARTLHKVCFSXWPE-DTWKUNHWSA-N 0 0 228.292 0.135 10 0 BCAERN CC1CCN(C(=O)N(C)CCO)CC1 ZINC000085967410 134560450 /nfs/dbraw/zinc/56/04/50/134560450.db2.gz LYAWBMUUYCGBHI-UHFFFAOYSA-N 0 0 200.282 0.762 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1O ZINC000050398061 134658584 /nfs/dbraw/zinc/65/85/84/134658584.db2.gz XEHZYSAHIBDGHO-SNVBAGLBSA-N 0 0 248.282 0.709 10 0 BCAERN COCC(=O)N1CCC[C@@H]1CCCO ZINC000052760485 134710847 /nfs/dbraw/zinc/71/08/47/134710847.db2.gz KBNZBRXGVWGNEX-SECBINFHSA-N 0 0 201.266 0.396 10 0 BCAERN COCCC(=O)N1CCC[C@H]1CCCO ZINC000053731661 134750204 /nfs/dbraw/zinc/75/02/04/134750204.db2.gz UMOYIYYNVQIHON-JTQLQIEISA-N 0 0 215.293 0.786 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCC ZINC000054455692 134763887 /nfs/dbraw/zinc/76/38/87/134763887.db2.gz GAECOPRYHVZOQA-SECBINFHSA-N 0 0 248.348 0.327 10 0 BCAERN Cc1cc(NC(=O)Cn2cnnn2)c(C)cc1O ZINC000235883257 134815288 /nfs/dbraw/zinc/81/52/88/134815288.db2.gz IUELINGEEQTEEB-UHFFFAOYSA-N 0 0 247.258 0.634 10 0 BCAERN COC[C@H](C)C(=O)N(C)C1(C(N)=O)CCCC1 ZINC000182406816 134919904 /nfs/dbraw/zinc/91/99/04/134919904.db2.gz ZJYLGOQTQJSBTL-VIFPVBQESA-N 0 0 242.319 0.525 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@H]2CCCC[C@@H]2C1 ZINC000246417197 134931055 /nfs/dbraw/zinc/93/10/55/134931055.db2.gz RUKLWUXQYSZWOQ-MXWKQRLJSA-N 0 0 236.315 0.771 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1COCCO1 ZINC000247080111 134971190 /nfs/dbraw/zinc/97/11/90/134971190.db2.gz SZNQHUMISDXMPS-OPRDCNLKSA-N 0 0 229.276 0.038 10 0 BCAERN C[C@@H]1CCCC[C@@H]1[C@H]1NC(=O)[C@H]2COCCN21 ZINC000248372801 135000567 /nfs/dbraw/zinc/00/05/67/135000567.db2.gz CTMRUVKZTZPKHE-KXNHARMFSA-N 0 0 238.331 0.969 10 0 BCAERN O=C1NCCC[C@H]1Nc1ncncc1Cl ZINC000163606310 135011941 /nfs/dbraw/zinc/01/19/41/135011941.db2.gz ITJAPSKIEGPCKY-SSDOTTSWSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@@H]1CN(CCN2[C@@H](C)COC[C@@H]2C)CCO1 ZINC000249049315 135030859 /nfs/dbraw/zinc/03/08/59/135030859.db2.gz OAXZEKAYPCNQHN-RWMBFGLXSA-N 0 0 242.363 0.816 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)N[C@H]1CCOC1 ZINC000251019858 135062243 /nfs/dbraw/zinc/06/22/43/135062243.db2.gz DXPGTURCEYKMDZ-DCAQKATOSA-N 0 0 242.319 0.626 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CC(=O)NCC1CC1 ZINC000077370771 135063233 /nfs/dbraw/zinc/06/32/33/135063233.db2.gz JGYPKEPWXCPOCZ-AOOOYVTPSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CC(=O)N(C)C ZINC000077366655 135063570 /nfs/dbraw/zinc/06/35/70/135063570.db2.gz VZLYZOIGCRYBRQ-DTORHVGOSA-N 0 0 200.282 0.184 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCC[C@@H](O)C1 ZINC000251260614 135066957 /nfs/dbraw/zinc/06/69/57/135066957.db2.gz YUIWVVZVOPISCU-AXFHLTTASA-N 0 0 227.304 0.785 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1CCCOC1 ZINC000251274836 135068074 /nfs/dbraw/zinc/06/80/74/135068074.db2.gz MFNXJKURUGHFTC-AXFHLTTASA-N 0 0 227.304 0.833 10 0 BCAERN OC[C@@H](O)CSCC[C@H]1CCCO1 ZINC000086660272 135092726 /nfs/dbraw/zinc/09/27/26/135092726.db2.gz FZULNRAMMVTPFV-RKDXNWHRSA-N 0 0 206.307 0.642 10 0 BCAERN OC[C@H](O)CSCC[C@@H]1CCCO1 ZINC000086660275 135092937 /nfs/dbraw/zinc/09/29/37/135092937.db2.gz FZULNRAMMVTPFV-IUCAKERBSA-N 0 0 206.307 0.642 10 0 BCAERN Cc1nccc(SC[C@@H](O)CO)n1 ZINC000086659951 135092954 /nfs/dbraw/zinc/09/29/54/135092954.db2.gz JLDURVWYKIZRPV-ZETCQYMHSA-N 0 0 200.263 0.230 10 0 BCAERN CC(C)CCNC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660928 135093599 /nfs/dbraw/zinc/09/35/99/135093599.db2.gz IGVKPSTXUPRKMF-UWVGGRQHSA-N 0 0 249.376 0.624 10 0 BCAERN C[C@H]1C[N@@H+]2CCCC[C@H]2CN1CCOCCO ZINC000252660732 135094670 /nfs/dbraw/zinc/09/46/70/135094670.db2.gz CSGWWTQVGVIEQU-STQMWFEESA-N 0 0 242.363 0.554 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@H]1CCOC1 ZINC000252726985 135102197 /nfs/dbraw/zinc/10/21/97/135102197.db2.gz JZSIVSGOTZSUIM-XHNCKOQMSA-N 0 0 214.265 0.252 10 0 BCAERN CNC(=O)c1ccc(CNC2COC2)cc1 ZINC000087194878 135111259 /nfs/dbraw/zinc/11/12/59/135111259.db2.gz LPGDKRZFVIQXLJ-UHFFFAOYSA-N 0 0 220.272 0.535 10 0 BCAERN C[C@@H](NC1COC1)C(=O)N1CCCCC1 ZINC000087195585 135112341 /nfs/dbraw/zinc/11/23/41/135112341.db2.gz IAVWYFCAPSUJJX-SECBINFHSA-N 0 0 212.293 0.376 10 0 BCAERN O=C1C[C@@](CO)(c2cccc(F)c2)CN1 ZINC000259040736 135136639 /nfs/dbraw/zinc/13/66/39/135136639.db2.gz ANATXLHNPHKWLU-LLVKDONJSA-N 0 0 209.220 0.576 10 0 BCAERN CCOC(=O)CCCN1CCO[C@H](CO)C1 ZINC000261140174 135149436 /nfs/dbraw/zinc/14/94/36/135149436.db2.gz OZPAACFIIDTHGG-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN C[C@H]1CCN(c2nn3c(nccc3=O)s2)C1 ZINC000261391860 135150475 /nfs/dbraw/zinc/15/04/75/135150475.db2.gz OXFPCAUTPGOWEF-ZETCQYMHSA-N 0 0 236.300 0.997 10 0 BCAERN C[C@H]1SCCN(Cc2noc(CN)n2)[C@H]1C ZINC000261532684 135163196 /nfs/dbraw/zinc/16/31/96/135163196.db2.gz CEYGGIIQWAVJHJ-JGVFFNPUSA-N 0 0 242.348 0.854 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)[C@@H](C)CO1 ZINC000261535498 135169308 /nfs/dbraw/zinc/16/93/08/135169308.db2.gz ZTXOQBQRJFZURG-YUMQZZPRSA-N 0 0 226.280 0.138 10 0 BCAERN CC[C@@H]1CCN(Cc2noc(CN)n2)C1 ZINC000261537672 135174312 /nfs/dbraw/zinc/17/43/12/135174312.db2.gz WBWPFRQUKMLLIK-MRVPVSSYSA-N 0 0 210.281 0.760 10 0 BCAERN C[C@@H]1CC[C@H](C)N1Cc1noc(CN)n1 ZINC000261539487 135177911 /nfs/dbraw/zinc/17/79/11/135177911.db2.gz COGAXQJTEJXQNE-OCAPTIKFSA-N 0 0 210.281 0.901 10 0 BCAERN NC(=O)CC(=O)N1CCCc2c(N)cccc21 ZINC000261872580 135259211 /nfs/dbraw/zinc/25/92/11/135259211.db2.gz PCBCHXKKXPZOTH-UHFFFAOYSA-N 0 0 233.271 0.423 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)[C@H]1C ZINC000261960144 135267292 /nfs/dbraw/zinc/26/72/92/135267292.db2.gz PNGPTPIXZKSYFF-YTWAJWBKSA-N 0 0 226.320 0.620 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1CCCC1 ZINC000262038401 135275172 /nfs/dbraw/zinc/27/51/72/135275172.db2.gz YEJIEZJKKHNEMJ-KOLCDFICSA-N 0 0 226.320 0.670 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)C[C@@H]1C ZINC000262299243 135291344 /nfs/dbraw/zinc/29/13/44/135291344.db2.gz PKYOQNDVAUSEFY-MMWGEVLESA-N 0 0 226.320 0.478 10 0 BCAERN COCCOCCN1C[C@@H](C)O[C@H](C)C1 ZINC000079384412 135310220 /nfs/dbraw/zinc/31/02/20/135310220.db2.gz ANWQWWASMPUMAL-GHMZBOCLSA-N 0 0 217.309 0.759 10 0 BCAERN O=C(NC[C@H]1CCCCO1)[C@H]1CC(F)(F)CN1 ZINC000262727344 135316007 /nfs/dbraw/zinc/31/60/07/135316007.db2.gz BEVCNCFIXFCUGA-RKDXNWHRSA-N 0 0 248.273 0.669 10 0 BCAERN O=C(N[C@@H]1CCCOCC1)[C@@H]1CC(F)(F)CN1 ZINC000262972106 135325515 /nfs/dbraw/zinc/32/55/15/135325515.db2.gz LYRQWQUOIPIJCB-BDAKNGLRSA-N 0 0 248.273 0.669 10 0 BCAERN Cc1cc(N(C)CC2CC(O)C2)ncn1 ZINC000084453504 135326463 /nfs/dbraw/zinc/32/64/63/135326463.db2.gz AFBCTCMDUKSTEY-UHFFFAOYSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@@H](C(=O)N(C)C)[N@H+](C)CC1CC(O)C1 ZINC000084453655 135327530 /nfs/dbraw/zinc/32/75/30/135327530.db2.gz MHMCOPSFNYMJOT-IDKOKCKLSA-N 0 0 214.309 0.166 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CC(F)(F)CN2)CCCO1 ZINC000263219928 135340256 /nfs/dbraw/zinc/34/02/56/135340256.db2.gz LRXJHDZRCPUMLK-DTWKUNHWSA-N 0 0 248.273 0.621 10 0 BCAERN C[C@]1(CNC(=O)[C@H]2CC(F)(F)CN2)CCOC1 ZINC000263248388 135342433 /nfs/dbraw/zinc/34/24/33/135342433.db2.gz PNEGEOAKEQYNNS-PSASIEDQSA-N 0 0 248.273 0.526 10 0 BCAERN C[C@@]1(CNC(=O)[C@@H]2CC(F)(F)CN2)CCOC1 ZINC000263248391 135342770 /nfs/dbraw/zinc/34/27/70/135342770.db2.gz PNEGEOAKEQYNNS-WPRPVWTQSA-N 0 0 248.273 0.526 10 0 BCAERN COCC(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000343120526 135358340 /nfs/dbraw/zinc/35/83/40/135358340.db2.gz DIAFPXGHEAUCCY-RKDXNWHRSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@@H]1[C@H](CO)CCN1C(=O)N1CCSCC1 ZINC000334345515 135366088 /nfs/dbraw/zinc/36/60/88/135366088.db2.gz OZKRNNXBGAALGH-ZJUUUORDSA-N 0 0 244.360 0.858 10 0 BCAERN CO[C@]1(C(=O)N(C)C2CCC2)CCOC1 ZINC000334359644 135371546 /nfs/dbraw/zinc/37/15/46/135371546.db2.gz WTHDACHREVKJLN-LLVKDONJSA-N 0 0 213.277 0.803 10 0 BCAERN C[C@@H]1C[C@@H](CN2C(=O)CNC2=O)C[C@H](C)O1 ZINC000334365997 135373884 /nfs/dbraw/zinc/37/38/84/135373884.db2.gz IMKQZPCTSNBYNR-AYMMMOKOSA-N 0 0 226.276 0.742 10 0 BCAERN C[C@@H]1CC[C@@H](CSC[C@H](O)CO)O1 ZINC000299997725 135384107 /nfs/dbraw/zinc/38/41/07/135384107.db2.gz VTNGDSXMNFRICM-HLTSFMKQSA-N 0 0 206.307 0.640 10 0 BCAERN CC[C@@H]1CCCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000079339722 135396262 /nfs/dbraw/zinc/39/62/62/135396262.db2.gz BSWNWFUKXLAZTG-NXEZZACHSA-N 0 0 241.335 0.228 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)N2CCSCC2)C1 ZINC000334425981 135397308 /nfs/dbraw/zinc/39/73/08/135397308.db2.gz YENWNWLMIPCFDF-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN CCCNC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000336187884 135426356 /nfs/dbraw/zinc/42/63/56/135426356.db2.gz SGGVPMFVDAWTCS-HTQZYQBOSA-N 0 0 213.281 0.363 10 0 BCAERN COCCSC[C@@H](NC(C)=O)C(=O)OC ZINC000083831439 135457738 /nfs/dbraw/zinc/45/77/38/135457738.db2.gz DOOJERWDIHEDIC-MRVPVSSYSA-N 0 0 235.305 0.044 10 0 BCAERN Nc1cccc(C(=O)N[C@@H]2CCOC2)n1 ZINC000087789493 135513701 /nfs/dbraw/zinc/51/37/01/135513701.db2.gz PHXMYLXMNGHLBC-SSDOTTSWSA-N 0 0 207.233 0.183 10 0 BCAERN C[C@H]1CCCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000096578364 135626681 /nfs/dbraw/zinc/62/66/81/135626681.db2.gz FYQSSLXLSCPITM-VHSXEESVSA-N 0 0 224.304 0.914 10 0 BCAERN CCOC(=O)COCCN1[C@H](C)COC[C@H]1C ZINC000347747852 136010958 /nfs/dbraw/zinc/01/09/58/136010958.db2.gz FHLLHNKXHPGMJF-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN CCOC(=O)COCCN1[C@@H](C)COC[C@@H]1C ZINC000347747854 136011051 /nfs/dbraw/zinc/01/10/51/136011051.db2.gz FHLLHNKXHPGMJF-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN Cn1ccc(C(=O)N2C[C@H](F)C[C@@H]2CO)c1 ZINC000335334584 136054926 /nfs/dbraw/zinc/05/49/26/136054926.db2.gz ONOWSYGGVOZVJW-NXEZZACHSA-N 0 0 226.251 0.570 10 0 BCAERN O=C(Cc1ccoc1)N1C[C@@H](F)C[C@@H]1CO ZINC000335401706 136094500 /nfs/dbraw/zinc/09/45/00/136094500.db2.gz RTFHGUIUTAJOSH-VHSXEESVSA-N 0 0 227.235 0.753 10 0 BCAERN O=C(Cc1ccoc1)N1C[C@H](F)C[C@H]1CO ZINC000335401707 136094561 /nfs/dbraw/zinc/09/45/61/136094561.db2.gz RTFHGUIUTAJOSH-ZJUUUORDSA-N 0 0 227.235 0.753 10 0 BCAERN CC(C)C[C@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054071094 322855328 /nfs/dbraw/zinc/85/53/28/322855328.db2.gz WLCCRLCAGLWSKI-SFYZADRCSA-N 0 0 216.281 0.291 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccc(O)c1 ZINC000281687566 397757401 /nfs/dbraw/zinc/75/74/01/397757401.db2.gz ATYAXNCTVTZTGE-GZMMTYOYSA-N 0 0 248.282 0.789 10 0 BCAERN CCC[C@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110353225 397812637 /nfs/dbraw/zinc/81/26/37/397812637.db2.gz ICQFRBHMEWIAOT-DTWKUNHWSA-N 0 0 212.293 0.770 10 0 BCAERN C[C@H](CNC(=O)[C@H]1NCCO[C@@H]1C)C1CC1 ZINC000382269857 397927817 /nfs/dbraw/zinc/92/78/17/397927817.db2.gz YXDZVFXOESDVDT-KKZNHRDASA-N 0 0 226.320 0.526 10 0 BCAERN CNC(=O)N1CC[C@@](C)(C(N)=S)C1 ZINC000575462026 397943171 /nfs/dbraw/zinc/94/31/71/397943171.db2.gz GMYYMNUDSPRQHD-MRVPVSSYSA-N 0 0 201.295 0.324 10 0 BCAERN O=C(C(F)F)C1CCS(=O)(=O)CC1 ZINC000575460625 397944126 /nfs/dbraw/zinc/94/41/26/397944126.db2.gz PHCJNSGHHATGQJ-UHFFFAOYSA-N 0 0 212.217 0.645 10 0 BCAERN Cn1ncc(-n2ncc(N)n2)c1Br ZINC000575460557 397944391 /nfs/dbraw/zinc/94/43/91/397944391.db2.gz FQZVLQDWQKYDLU-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN CCOC(=O)[C@H](C(C)C)[C@H](O)C(=O)OCC ZINC000219241745 397950460 /nfs/dbraw/zinc/95/04/60/397950460.db2.gz MYKUIPJTFRFCRV-BDAKNGLRSA-N 0 0 232.276 0.746 10 0 BCAERN C[C@@H]1CC[N@H+](Cc2cn[nH]c2)[C@@H]1C(=O)[O-] ZINC000307016317 397969048 /nfs/dbraw/zinc/96/90/48/397969048.db2.gz UYDOTMHNJCUDKK-APPZFPTMSA-N 0 0 209.249 0.705 10 0 BCAERN CC(=O)N1c2ccccc2CC[C@H]1C(N)=O ZINC000616671350 397918540 /nfs/dbraw/zinc/91/85/40/397918540.db2.gz UPXNJOZYWUICQU-NSHDSACASA-N 0 0 218.256 0.840 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CCN2CC[C@H]1C2 ZINC000306865557 397924088 /nfs/dbraw/zinc/92/40/88/397924088.db2.gz MFPQSXKNDSXEJT-AEJSXWLSSA-N 0 0 210.277 0.240 10 0 BCAERN Cc1n[nH]cc1CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000087918045 397992976 /nfs/dbraw/zinc/99/29/76/397992976.db2.gz WKAWDTRUIAIFIP-OIBJUYFYSA-N 0 0 223.276 0.902 10 0 BCAERN Cc1n[nH]cc1CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000087918046 397993081 /nfs/dbraw/zinc/99/30/81/397993081.db2.gz WKAWDTRUIAIFIP-XCBNKYQSSA-N 0 0 223.276 0.902 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(O)CCCC2)O1 ZINC000087924120 397993092 /nfs/dbraw/zinc/99/30/92/397993092.db2.gz JMNWYBNPVQDZME-ZJUUUORDSA-N 0 0 227.304 0.975 10 0 BCAERN CC1N=NC(=S)N1Cc1csnn1 ZINC000307184311 398014675 /nfs/dbraw/zinc/01/46/75/398014675.db2.gz QLSXZMOPCZSTMU-UHFFFAOYSA-N 0 0 213.291 0.775 10 0 BCAERN CCS(=O)(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084232569 398040204 /nfs/dbraw/zinc/04/02/04/398040204.db2.gz QBYHPWHZVCXJJR-YUMQZZPRSA-N 0 0 207.295 0.087 10 0 BCAERN C[Si](C)(C)CCOCN1CCNCC1=O ZINC000203567296 397982754 /nfs/dbraw/zinc/98/27/54/397982754.db2.gz UYTOZMKRCRAYPY-UHFFFAOYSA-N 0 0 230.384 0.731 10 0 BCAERN C[C@@H](NN)c1nn(C)cc1Br ZINC000575582657 397984522 /nfs/dbraw/zinc/98/45/22/397984522.db2.gz PEVRGLSBHJYEHP-SCSAIBSYSA-N 0 0 219.086 0.707 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@H](O)CC1 ZINC000307135353 397986962 /nfs/dbraw/zinc/98/69/62/397986962.db2.gz QQMCVKFRMNADSA-IUCAKERBSA-N 0 0 201.266 0.696 10 0 BCAERN COC[C@H](CN1CCCC[C@H]1C(=O)OC)OC ZINC000595284690 397987157 /nfs/dbraw/zinc/98/71/57/397987157.db2.gz BMXVPMNJPWMFCH-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN CC(C)[C@H](O)C[C@@H]1CCS(=O)(=O)C1 ZINC000043658030 398069972 /nfs/dbraw/zinc/06/99/72/398069972.db2.gz BDPHUTJVICINAN-DTWKUNHWSA-N 0 0 206.307 0.828 10 0 BCAERN Cc1ccc(C(=O)Cn2cc(CO)nn2)cc1 ZINC000584623278 398079142 /nfs/dbraw/zinc/07/91/42/398079142.db2.gz DNCHOFZXEJBERB-UHFFFAOYSA-N 0 0 231.255 0.962 10 0 BCAERN Cn1cc(-c2ccncc2/C=C\C(N)=O)cn1 ZINC000584627429 398080187 /nfs/dbraw/zinc/08/01/87/398080187.db2.gz SAMVZXRRXPSQOE-IHWYPQMZSA-N 0 0 228.255 0.981 10 0 BCAERN CCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584627368 398080359 /nfs/dbraw/zinc/08/03/59/398080359.db2.gz VMEXNFKTXSEGAD-FSKPYACHSA-N 0 0 234.292 0.019 10 0 BCAERN COC(=O)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116408058 398090020 /nfs/dbraw/zinc/09/00/20/398090020.db2.gz UPFXURZHOQUJEJ-SECBINFHSA-N 0 0 223.276 0.382 10 0 BCAERN C[C@@H](C[S@](C)=O)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000185206319 398090691 /nfs/dbraw/zinc/09/06/91/398090691.db2.gz JHSFRKDVMXGYPT-PIAUOXEZSA-N 0 0 247.360 0.779 10 0 BCAERN CCc1ccc([C@H]([NH3+])c2nnn[n-]2)s1 ZINC000051721078 398057767 /nfs/dbraw/zinc/05/77/67/398057767.db2.gz PSCDZKVTIXEVNW-ZETCQYMHSA-N 0 0 209.278 0.872 10 0 BCAERN CCn1ncnc1CN1CCC[C@H](O)[C@H]1C ZINC000384759569 398105038 /nfs/dbraw/zinc/10/50/38/398105038.db2.gz AGNNITSUMAIYKO-ZJUUUORDSA-N 0 0 224.308 0.643 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CC=CCC1)C(N)=O ZINC000291602727 398096966 /nfs/dbraw/zinc/09/69/66/398096966.db2.gz GJUPJGBNWFSQLS-RKDXNWHRSA-N 0 0 210.277 0.723 10 0 BCAERN O=CN1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000222914393 398125542 /nfs/dbraw/zinc/12/55/42/398125542.db2.gz SWYFKHOGISTEJU-SNVBAGLBSA-N 0 0 210.277 0.477 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2nccs2)C1 ZINC000284546696 398127322 /nfs/dbraw/zinc/12/73/22/398127322.db2.gz LEHBXHDFWNDEBF-DTWKUNHWSA-N 0 0 228.317 0.725 10 0 BCAERN CCc1ccccc1OCC(=O)NC(N)=O ZINC000070236168 398128502 /nfs/dbraw/zinc/12/85/02/398128502.db2.gz OPFAGXIZARYXEL-UHFFFAOYSA-N 0 0 222.244 0.823 10 0 BCAERN CNC(=O)[C@@H](C)NC1=N[C@H](C)CS1 ZINC000042572496 173294967 /nfs/dbraw/zinc/29/49/67/173294967.db2.gz NJLUWEMYSMXWTK-PHDIDXHHSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)CN[C@H](C)c1csc(C)n1 ZINC000036915575 173278463 /nfs/dbraw/zinc/27/84/63/173278463.db2.gz VJHWTEJOQSJMDS-ZCFIWIBFSA-N 0 0 213.306 0.848 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)NCC1CC(O)C1 ZINC000086759307 322869053 /nfs/dbraw/zinc/86/90/53/322869053.db2.gz CQEKYONPALEHBK-AUXWQGHOSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])CCN(C2CC2)C1 ZINC000061991251 167142793 /nfs/dbraw/zinc/14/27/93/167142793.db2.gz IISOLWCADSTJLX-LLVKDONJSA-N 0 0 212.293 0.676 10 0 BCAERN CC(C)OCC(=O)N1CC[C@H](CCO)C1 ZINC000126899372 167182727 /nfs/dbraw/zinc/18/27/27/167182727.db2.gz XHGFPCAPVYNHLI-SNVBAGLBSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)c1nccnc1N[C@@H]1CC(=O)N(C)C1 ZINC000413157262 487573359 /nfs/dbraw/zinc/57/33/59/487573359.db2.gz PULWVQLIFLWRNR-SECBINFHSA-N 0 0 234.303 1.243 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC[C@H](O)C(C)(C)C ZINC000324323864 487576096 /nfs/dbraw/zinc/57/60/96/487576096.db2.gz IOCREJVXPWKURS-SFYZADRCSA-N 0 0 202.298 0.118 10 0 BCAERN O=C([O-])[C@H](C1CC1)[N@@H+]1CCN2CCC[C@@H]2C1 ZINC000086932785 487588887 /nfs/dbraw/zinc/58/88/87/487588887.db2.gz WGCOQVWCPHRDKP-MNOVXSKESA-N 0 0 224.304 0.630 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1CCCOC1 ZINC000084446411 322913443 /nfs/dbraw/zinc/91/34/43/322913443.db2.gz MNBNKBRSSKSTAF-HWOCKDDLSA-N 0 0 213.277 0.300 10 0 BCAERN CN(C)C(=O)c1ccc(NCC2CC(O)C2)nc1 ZINC000095012268 322915079 /nfs/dbraw/zinc/91/50/79/322915079.db2.gz QZCIUBSDGAYGTN-UHFFFAOYSA-N 0 0 249.314 0.966 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1NCCO[C@@H]1C)C1CC1 ZINC000324406610 487604487 /nfs/dbraw/zinc/60/44/87/487604487.db2.gz PQIXSLVPTFUCJO-USWWRNFRSA-N 0 0 240.347 0.914 10 0 BCAERN CCN(CCC(=O)OC)C(=O)[C@H](C)COC ZINC000103383808 487610834 /nfs/dbraw/zinc/61/08/34/487610834.db2.gz IPAGGFIEUJQZAD-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1COCCN1)c1ccccn1 ZINC000662843587 409948502 /nfs/dbraw/zinc/94/85/02/409948502.db2.gz TVNIAWRGUOYIJY-JQWIXIFHSA-N 0 0 249.314 0.290 10 0 BCAERN CCn1ncnc1CN1CC[C@@H](CCO)C1 ZINC000159773623 410464519 /nfs/dbraw/zinc/46/45/19/410464519.db2.gz IJAWDSJYCNFQFO-JTQLQIEISA-N 0 0 224.308 0.502 10 0 BCAERN CC(C)(C)C(=O)O[C@@H]1CO[C@@H]2[C@H](O)CO[C@H]12 ZINC000005892726 166536979 /nfs/dbraw/zinc/53/69/79/166536979.db2.gz CHIWEWKYIIQJRZ-FNCVBFRFSA-N 0 0 230.260 0.103 10 0 BCAERN CC(C)(C)OC(=O)N1CC([C@H](O)CCO)C1 ZINC000095083015 166645736 /nfs/dbraw/zinc/64/57/36/166645736.db2.gz AANPJUWJDRVFGG-SECBINFHSA-N 0 0 231.292 0.597 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]2NC(=O)[C@@H]2C1 ZINC000091304868 166651992 /nfs/dbraw/zinc/65/19/92/166651992.db2.gz WSAIROQUSBKKFF-SFYZADRCSA-N 0 0 226.276 0.742 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@@H]1O ZINC000039094002 166667009 /nfs/dbraw/zinc/66/70/09/166667009.db2.gz IQDUIALODRSDLZ-GJMOJQLCSA-N 0 0 217.265 0.395 10 0 BCAERN OC[C@H]1COCCN1CCOCC1CC1 ZINC000661566629 410852026 /nfs/dbraw/zinc/85/20/26/410852026.db2.gz XFKHRACDKZELEH-NSHDSACASA-N 0 0 215.293 0.106 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)(C)C ZINC000309131462 410866452 /nfs/dbraw/zinc/86/64/52/410866452.db2.gz FRONCOMDQXYOQO-SECBINFHSA-N 0 0 233.308 0.426 10 0 BCAERN C[C@@H]1SCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000308925676 410820893 /nfs/dbraw/zinc/82/08/93/410820893.db2.gz KLFLDWIIAAJZNL-RNJXMRFFSA-N 0 0 228.317 0.133 10 0 BCAERN CC(C)CNC(=S)NC1=CCS(=O)(=O)C1 ZINC000006159644 167001572 /nfs/dbraw/zinc/00/15/72/167001572.db2.gz PNZNQJHGIAERNG-UHFFFAOYSA-N 0 0 248.373 0.419 10 0 BCAERN CC(C)[N@@H+]1CCn2cnc(C(=O)[O-])c2C1 ZINC000082376272 167027689 /nfs/dbraw/zinc/02/76/89/167027689.db2.gz VONURABJDSGWSM-UHFFFAOYSA-N 0 0 209.249 0.805 10 0 BCAERN CC(C)NC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000120951497 167054540 /nfs/dbraw/zinc/05/45/40/167054540.db2.gz MSFNNSZQYLNBRH-AOOOYVTPSA-N 0 0 214.309 0.620 10 0 BCAERN CC(C)NC(=O)CNC1=N[C@@H](C)CS1 ZINC000036781987 167058584 /nfs/dbraw/zinc/05/85/84/167058584.db2.gz YJDYLSWYFVCBOG-ZETCQYMHSA-N 0 0 215.322 0.592 10 0 BCAERN CC(C)NC(=O)CNC1=N[C@H](C)CS1 ZINC000036781985 167059164 /nfs/dbraw/zinc/05/91/64/167059164.db2.gz YJDYLSWYFVCBOG-SSDOTTSWSA-N 0 0 215.322 0.592 10 0 BCAERN CC(C)NC(=O)CNC1N=NC(=S)S1 ZINC000036781913 167063772 /nfs/dbraw/zinc/06/37/72/167063772.db2.gz FOHZLMRSMOJERO-UHFFFAOYSA-N 0 0 232.334 0.763 10 0 BCAERN CC(C)NC(=O)c1c[nH]c(=S)nc1N ZINC000073666954 167085346 /nfs/dbraw/zinc/08/53/46/167085346.db2.gz CFKLHEKPFNLXMJ-UHFFFAOYSA-N 0 0 212.278 0.860 10 0 BCAERN CC(C)NCc1nnc([C@H]2COCCO2)o1 ZINC000055305856 167123938 /nfs/dbraw/zinc/12/39/38/167123938.db2.gz JNXFFAUANOMSGS-MRVPVSSYSA-N 0 0 227.264 0.656 10 0 BCAERN CC(C)OCCCN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000353752050 167208548 /nfs/dbraw/zinc/20/85/48/167208548.db2.gz FQJXHKVTSYHCKO-SNVBAGLBSA-N 0 0 242.319 0.396 10 0 BCAERN CC(C)OCCCN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000353752048 167208469 /nfs/dbraw/zinc/20/84/69/167208469.db2.gz FQJXHKVTSYHCKO-JTQLQIEISA-N 0 0 242.319 0.396 10 0 BCAERN CC(C)Oc1ccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])cc1 ZINC000077384542 167298836 /nfs/dbraw/zinc/29/88/36/167298836.db2.gz LPQMJQWVXMVMFX-WDEREUQCSA-N 0 0 239.271 0.919 10 0 BCAERN CC(C)S[C@H](C)C(=O)N1CC[NH2+]CC1 ZINC000043403158 167336094 /nfs/dbraw/zinc/33/60/94/167336094.db2.gz URCADUZCBKWGBW-SECBINFHSA-N 0 0 216.350 0.948 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)N[C@@H](C)C(=O)[O-] ZINC000049230480 167395592 /nfs/dbraw/zinc/39/55/92/167395592.db2.gz NCIVQLPLSFAMNU-DTWKUNHWSA-N 0 0 245.323 0.345 10 0 BCAERN CC(C)[C@@H](NC(=O)c1ccc(N)cc1)C(N)=O ZINC000108260308 167428988 /nfs/dbraw/zinc/42/89/88/167428988.db2.gz SMWQGBQNIJIZNZ-SNVBAGLBSA-N 0 0 235.287 0.509 10 0 BCAERN CC(C)[C@@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110361836 167470930 /nfs/dbraw/zinc/47/09/30/167470930.db2.gz FOTRVVNOWVYRPF-ZJUUUORDSA-N 0 0 224.304 0.770 10 0 BCAERN COC(=O)N1CCCO[C@@H](Nc2cc[nH]n2)C1 ZINC000616651188 411055031 /nfs/dbraw/zinc/05/50/31/411055031.db2.gz ATRJIKWOINJEBS-SECBINFHSA-N 0 0 240.263 0.636 10 0 BCAERN CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361815 411085445 /nfs/dbraw/zinc/08/54/45/411085445.db2.gz HKKWGAAUWRAATQ-VHSXEESVSA-N 0 0 240.303 0.008 10 0 BCAERN CCO[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110356319 411083201 /nfs/dbraw/zinc/08/32/01/411083201.db2.gz AZLPCIWUUCDDGF-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110357300 411083363 /nfs/dbraw/zinc/08/33/63/411083363.db2.gz RMILVCXGWPTUTF-BDAKNGLRSA-N 0 0 210.277 0.381 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)c1cccnc1 ZINC000110358034 411083576 /nfs/dbraw/zinc/08/35/76/411083576.db2.gz CUPTUXQJOYAKAN-PSASIEDQSA-N 0 0 233.271 0.395 10 0 BCAERN CCc1noc(CN2C[C@H](O)CC[C@@H]2C)n1 ZINC000399236220 411026947 /nfs/dbraw/zinc/02/69/47/411026947.db2.gz KXSHJASWMPRMCP-DTWKUNHWSA-N 0 0 225.292 0.977 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)Cn2ccnc2)C1 ZINC000401893937 411169451 /nfs/dbraw/zinc/16/94/51/411169451.db2.gz IPAVMIWWKSYYQK-UWVGGRQHSA-N 0 0 223.276 0.112 10 0 BCAERN COc1c(N)ncnc1N[C@H]1CCC[C@H](O)C1 ZINC000656109862 411180258 /nfs/dbraw/zinc/18/02/58/411180258.db2.gz KFJRACMOXWDDJX-YUMQZZPRSA-N 0 0 238.291 0.783 10 0 BCAERN CC(C)n1cc(N[C@@H]2CC(=O)NC2=O)cn1 ZINC000105061165 167754320 /nfs/dbraw/zinc/75/43/20/167754320.db2.gz QRPXCDFHCDYLDV-MRVPVSSYSA-N 0 0 222.248 0.291 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N(CC(=O)[O-])C(C)C ZINC000128982525 411194171 /nfs/dbraw/zinc/19/41/71/411194171.db2.gz OQCIQTZCTSNHEC-SECBINFHSA-N 0 0 230.308 0.681 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)N1CCN(C)C(=O)[C@@H]1C ZINC000186545963 411201118 /nfs/dbraw/zinc/20/11/18/411201118.db2.gz MQNWWARXYXEYKE-VGMNWLOBSA-N 0 0 225.292 0.267 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)C[C@H]([NH3+])C(C)C ZINC000129015230 411203124 /nfs/dbraw/zinc/20/31/24/411203124.db2.gz DLTKRKYGNFIVHI-VIFPVBQESA-N 0 0 230.308 0.683 10 0 BCAERN CCc1noc(CN2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401510927 411207127 /nfs/dbraw/zinc/20/71/27/411207127.db2.gz VVBLUQSIWYAXNL-RKDXNWHRSA-N 0 0 225.292 0.835 10 0 BCAERN C[NH+]1CCC(N)(C(=O)OC(C)(C)C)CC1 ZINC000521400736 411211384 /nfs/dbraw/zinc/21/13/84/411211384.db2.gz QXCDNGIWGWAUES-UHFFFAOYSA-N 0 0 214.309 0.751 10 0 BCAERN C[NH2+]C[C@H]([NH3+])C[C@H](CC(=O)[O-])C(F)(F)F ZINC000521400699 411211886 /nfs/dbraw/zinc/21/18/86/411211886.db2.gz CKWAUZMBYAYPFG-PHDIDXHHSA-N 0 0 228.214 0.576 10 0 BCAERN CO[C@H](C)CN1CCO[C@H](c2noc(C)n2)C1 ZINC000367805169 411228767 /nfs/dbraw/zinc/22/87/67/411228767.db2.gz WAJBBVYPOGTMQH-SCZZXKLOSA-N 0 0 241.291 0.786 10 0 BCAERN CC(C)(C)OC(=O)NCCn1cncn1 ZINC000264657509 411229835 /nfs/dbraw/zinc/22/98/35/411229835.db2.gz JLGOQIUHPOMKTQ-UHFFFAOYSA-N 0 0 212.253 0.803 10 0 BCAERN CC1(C)C(=O)NCCN1C(=O)c1ccnc(N)c1 ZINC000104133052 167877131 /nfs/dbraw/zinc/87/71/31/167877131.db2.gz RFWHAVANQUZLMB-UHFFFAOYSA-N 0 0 248.286 0.014 10 0 BCAERN CCC[C@@H](C)NC(=O)N[C@@H]1CCNC1=O ZINC000660245559 411305056 /nfs/dbraw/zinc/30/50/56/411305056.db2.gz ATBQRQPUVQBQQH-HTQZYQBOSA-N 0 0 213.281 0.363 10 0 BCAERN CCN(C(=O)[C@H]1CNC(=O)C1)[C@@H]1CCCOC1 ZINC000402639227 411305595 /nfs/dbraw/zinc/30/55/95/411305595.db2.gz DMMBIPYSIHQBKY-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@]2(C1)OC[C@H]2O ZINC000261508453 411320861 /nfs/dbraw/zinc/32/08/61/411320861.db2.gz SPOCLUHBMKDJDW-KCJUWKMLSA-N 0 0 229.276 0.757 10 0 BCAERN CC(C)C(=O)N1CCC(C[C@H]([NH3+])C(=O)[O-])CC1 ZINC000616573972 411251639 /nfs/dbraw/zinc/25/16/39/411251639.db2.gz VGGXJQVBSDVWCO-JTQLQIEISA-N 0 0 242.319 0.683 10 0 BCAERN NC(=O)c1csc(N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000309822724 411260084 /nfs/dbraw/zinc/26/00/84/411260084.db2.gz GJZZAWPZYJXVCI-RNFRBKRXSA-N 0 0 241.316 0.957 10 0 BCAERN CC1(C)C[C@@H]1Nc1ncc(N)cc1C(N)=O ZINC000045118180 167989676 /nfs/dbraw/zinc/98/96/76/167989676.db2.gz DBNUCZHELNXNDK-QMMMGPOBSA-N 0 0 220.276 0.973 10 0 BCAERN O=S(=O)(C[C@H]1CCCO1)NCc1cn[nH]c1 ZINC000063156410 411344184 /nfs/dbraw/zinc/34/41/84/411344184.db2.gz QBJHECCFODZEER-SECBINFHSA-N 0 0 245.304 0.008 10 0 BCAERN CC1(CNC(=O)c2cnns2)COC1 ZINC000082693924 168040098 /nfs/dbraw/zinc/04/00/98/168040098.db2.gz IYZSBHXMHDBRKJ-UHFFFAOYSA-N 0 0 213.262 0.304 10 0 BCAERN CC1(NC(=O)c2nonc2N)CCCC1 ZINC000054432307 168062901 /nfs/dbraw/zinc/06/29/01/168062901.db2.gz DNISJQXVSPNRJC-UHFFFAOYSA-N 0 0 210.237 0.714 10 0 BCAERN CC1=C(C(=O)[O-])N2C[C@@H]([NH3+])[C@H]2SC1 ZINC000100045845 168080259 /nfs/dbraw/zinc/08/02/59/168080259.db2.gz NPKQMXWZPUPPDN-IYSWYEEDSA-N 0 0 200.263 0.061 10 0 BCAERN C[C@@H]([NH3+])C(=O)NC1(C(=O)[O-])CCC(C)CC1 ZINC000040481532 168161565 /nfs/dbraw/zinc/16/15/65/168161565.db2.gz GRJANSHIPVHNFL-JKDSDDBFSA-N 0 0 228.292 0.483 10 0 BCAERN CC1CCC(OC(=O)[C@H]2C[C@@H](O)CN2)CC1 ZINC000048633010 168166841 /nfs/dbraw/zinc/16/68/41/168166841.db2.gz LWZIPPCETDPQIE-VGRIYTJTSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H](O)[C@@H](N)C(=O)OC1CCC(C)CC1 ZINC000048633028 168167257 /nfs/dbraw/zinc/16/72/57/168167257.db2.gz TZUTYMSEXWMYPS-RVXWLBMTSA-N 0 0 215.293 0.816 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N1CCC(C)CC1)C(=O)[O-] ZINC000035388357 168172410 /nfs/dbraw/zinc/17/24/10/168172410.db2.gz BRLXIVLQVNZJQN-SECBINFHSA-N 0 0 228.292 0.308 10 0 BCAERN CCC(=O)N1CC[NH+]([C@@H](C)C(=O)[O-])CC1 ZINC000020180601 168221819 /nfs/dbraw/zinc/22/18/19/168221819.db2.gz FGGANGBSAZAYLG-QMMMGPOBSA-N 0 0 214.265 0.014 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCCC[C@@H]1CC(=O)[O-] ZINC000656856618 411385532 /nfs/dbraw/zinc/38/55/32/411385532.db2.gz PEYASVVIAOBAIW-ZJUUUORDSA-N 0 0 242.319 0.970 10 0 BCAERN COC[C@H](C)NC(=O)Cc1cccc(N)c1 ZINC000052922250 411456381 /nfs/dbraw/zinc/45/63/81/411456381.db2.gz OFHIMYVJDMVXIF-VIFPVBQESA-N 0 0 222.288 0.962 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cc(N)n[nH]2)C1 ZINC000616617765 411395666 /nfs/dbraw/zinc/39/56/66/411395666.db2.gz JVFAMCJTBVGLAO-ZETCQYMHSA-N 0 0 244.320 0.131 10 0 BCAERN Cc1cnc(C)c(NS(=O)(=O)N(C)C)c1 ZINC000404736963 411406096 /nfs/dbraw/zinc/40/60/96/411406096.db2.gz CEXXASULULRICF-UHFFFAOYSA-N 0 0 229.305 0.917 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1conn1 ZINC000616640500 411408731 /nfs/dbraw/zinc/40/87/31/411408731.db2.gz VSEHIAQEPPFHNH-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@]12CCOC2=O ZINC000186535782 411410399 /nfs/dbraw/zinc/41/03/99/411410399.db2.gz FXMGNSUBXNHQJN-JOYOIKCWSA-N 0 0 241.287 0.577 10 0 BCAERN COC(=O)N1CCCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616650849 411412865 /nfs/dbraw/zinc/41/28/65/411412865.db2.gz HVLJPONIEDHOHX-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN NC(=S)c1ccnc(-n2cccn2)n1 ZINC000231921563 411433485 /nfs/dbraw/zinc/43/34/85/411433485.db2.gz BDFOOHXRNCSGII-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN Cn1ccc([C@H](O)[C@@H]2CSCCO2)n1 ZINC000231970915 411435177 /nfs/dbraw/zinc/43/51/77/411435177.db2.gz VZELPSHGFFIVIR-IUCAKERBSA-N 0 0 214.290 0.586 10 0 BCAERN CCN(Cc1ccncc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110432751 169924733 /nfs/dbraw/zinc/92/47/33/169924733.db2.gz UVXDAWWIWMWROM-LLVKDONJSA-N 0 0 247.298 0.566 10 0 BCAERN Cc1nc(N[C@H]2C[C@H]2C)nc(N(C)C)n1 ZINC000336750166 411509659 /nfs/dbraw/zinc/50/96/59/411509659.db2.gz FSDYMRWMIHZUPI-SVRRBLITSA-N 0 0 207.281 1.066 10 0 BCAERN Cc1c[nH]c(C[NH2+][C@H]2CCC(=O)N[C@H]2C)n1 ZINC000657458712 411517313 /nfs/dbraw/zinc/51/73/13/411517313.db2.gz OBTJYUSMQHGWLE-IUCAKERBSA-N 0 0 222.292 0.475 10 0 BCAERN CC[N@@H+]1CC[C@H](CNC(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042476566 170015520 /nfs/dbraw/zinc/01/55/20/170015520.db2.gz WTPFMSWBXBWPOT-RKDXNWHRSA-N 0 0 243.307 0.101 10 0 BCAERN CCCn1nccc1CN[C@@H]1CCNC1=O ZINC000657524078 411540841 /nfs/dbraw/zinc/54/08/41/411540841.db2.gz QUTRNAUOGWRDMV-SNVBAGLBSA-N 0 0 222.292 0.271 10 0 BCAERN CCc1ccc(CN[C@@H]2CCNC2=O)o1 ZINC000657523248 411541418 /nfs/dbraw/zinc/54/14/18/411541418.db2.gz FKHUJEASCMZVJA-SNVBAGLBSA-N 0 0 208.261 0.820 10 0 BCAERN CCNC(=O)CC[N@H+](CC(=O)[O-])C1CCCC1 ZINC000051761312 170050923 /nfs/dbraw/zinc/05/09/23/170050923.db2.gz FCTRQTDILZYJPR-UHFFFAOYSA-N 0 0 242.319 0.842 10 0 BCAERN CC(C)(C)c1ncc(CN[C@@H]2CCNC2=O)cn1 ZINC000657524589 411542002 /nfs/dbraw/zinc/54/20/02/411542002.db2.gz UIUHQHWRUHXVQY-SNVBAGLBSA-N 0 0 248.330 0.752 10 0 BCAERN CCNC(=O)CCn1cc(N)cc1C(=O)OC ZINC000051759444 170054391 /nfs/dbraw/zinc/05/43/91/170054391.db2.gz VCAAEDXIEWZXCA-UHFFFAOYSA-N 0 0 239.275 0.383 10 0 BCAERN CCNC(=O)CNc1cc(N)cc(F)c1 ZINC000037668024 170067010 /nfs/dbraw/zinc/06/70/10/170067010.db2.gz OIROITAZHXDTRP-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN COc1cc(C)nc(CN[C@@H]2CCNC2=O)c1 ZINC000657525422 411543454 /nfs/dbraw/zinc/54/34/54/411543454.db2.gz RFCQINOSCPZCQW-LLVKDONJSA-N 0 0 235.287 0.377 10 0 BCAERN CCNC(=O)NC(=O)[C@@H](C)n1cccn1 ZINC000104299379 170077177 /nfs/dbraw/zinc/07/71/77/170077177.db2.gz PFCHTVIKAPACBE-SSDOTTSWSA-N 0 0 210.237 0.290 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=NC[C@H](C)S1 ZINC000049221616 170087694 /nfs/dbraw/zinc/08/76/94/170087694.db2.gz QVXQVPJSIAEZCL-NKWVEPMBSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=NCCS1 ZINC000049221561 170087977 /nfs/dbraw/zinc/08/79/77/170087977.db2.gz BUZDQLVFABSDNV-ZCFIWIBFSA-N 0 0 201.295 0.203 10 0 BCAERN CCNC(=O)[C@@H](C)NCc1nccn1C(F)F ZINC000049202276 170088497 /nfs/dbraw/zinc/08/84/97/170088497.db2.gz YFOCKQSMLWRBKG-SSDOTTSWSA-N 0 0 246.261 0.892 10 0 BCAERN CCNC(=O)[C@H](C)Sc1nnc(N)s1 ZINC000008293693 170097031 /nfs/dbraw/zinc/09/70/31/170097031.db2.gz ACSROTKENNPYKA-BYPYZUCNSA-N 0 0 232.334 0.737 10 0 BCAERN CCNC(=O)[C@H](C)n1nc(C)c(N)c1C ZINC000020420521 170097462 /nfs/dbraw/zinc/09/74/62/170097462.db2.gz ABRPOBVCQDHRPX-QMMMGPOBSA-N 0 0 210.281 0.779 10 0 BCAERN CCNC(=O)c1ccc(N)c(N[C@@H](C)CO)c1 ZINC000109535755 170101992 /nfs/dbraw/zinc/10/19/92/170101992.db2.gz WNXMLFFNPGHCJU-QMMMGPOBSA-N 0 0 237.303 0.811 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CSC[C@H]1C(=O)[O-] ZINC000061297268 170107054 /nfs/dbraw/zinc/10/70/54/170107054.db2.gz HWBBJWKLPFZVLW-ZETCQYMHSA-N 0 0 246.332 0.361 10 0 BCAERN CCNC1=NS(=O)(=O)c2ccccc2N1 ZINC000013643875 170108462 /nfs/dbraw/zinc/10/84/62/170108462.db2.gz KCJNVDXEURIDOL-UHFFFAOYSA-N 0 0 225.273 0.766 10 0 BCAERN CC[NH2+]CCCNC(=O)N(C)C[C@H](C)C(=O)[O-] ZINC000042709438 170112643 /nfs/dbraw/zinc/11/26/43/170112643.db2.gz HBKAQICIYLEJDC-VIFPVBQESA-N 0 0 245.323 0.348 10 0 BCAERN CCNS(=O)(=O)Cc1ccncc1 ZINC000095091687 170132888 /nfs/dbraw/zinc/13/28/88/170132888.db2.gz OCJDGOFGZRAMON-UHFFFAOYSA-N 0 0 200.263 0.521 10 0 BCAERN CCNS(=O)(=O)N1C[C@H]2CCC[C@@H]21 ZINC000306495659 170134717 /nfs/dbraw/zinc/13/47/17/170134717.db2.gz QKTRIKOHDKVTTQ-SFYZADRCSA-N 0 0 204.295 0.325 10 0 BCAERN CCNS(=O)(=O)N[C@@H]1COc2ccccc21 ZINC000172452055 170136032 /nfs/dbraw/zinc/13/60/32/170136032.db2.gz DZKJOFLABMWJBI-SECBINFHSA-N 0 0 242.300 0.564 10 0 BCAERN CCNS(=O)(=O)c1ccc(F)c(N)c1 ZINC000011801184 170136822 /nfs/dbraw/zinc/13/68/22/170136822.db2.gz PWHXNYGUJPNQRX-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN CCNS(=O)(=O)c1cc(C)cc(N)c1 ZINC000011736896 170136825 /nfs/dbraw/zinc/13/68/25/170136825.db2.gz MBYXTTGEERSTHV-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN CCNS(=O)(=O)c1ccc(CCCO)cc1 ZINC000032101282 170137296 /nfs/dbraw/zinc/13/72/96/170137296.db2.gz ISLVFVUDJNHQDG-UHFFFAOYSA-N 0 0 243.328 0.910 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N[C@@](C)(C(=O)[O-])C1CC1 ZINC000061273282 170139035 /nfs/dbraw/zinc/13/90/35/170139035.db2.gz CXELJHSZDWAUNA-QPUJVOFHSA-N 0 0 242.319 0.744 10 0 BCAERN CC[NH2+][C@H](CCN1CCOCC1(C)C)C(=O)[O-] ZINC000062463604 170161293 /nfs/dbraw/zinc/16/12/93/170161293.db2.gz BKWGWESXSJPGLF-SNVBAGLBSA-N 0 0 244.335 0.550 10 0 BCAERN CC[NH2+][C@H](CCN(C)C[C@@H]1CCCO1)C(=O)[O-] ZINC000062461921 170161782 /nfs/dbraw/zinc/16/17/82/170161782.db2.gz DEVBUEBESVYUIH-WDEREUQCSA-N 0 0 244.335 0.550 10 0 BCAERN CC[NH2+][C@]1(C(=O)[O-])COc2cc(O)ccc21 ZINC000037181424 170170764 /nfs/dbraw/zinc/17/07/64/170170764.db2.gz TYOCLQDGZXKOID-LLVKDONJSA-N 0 0 223.228 0.674 10 0 BCAERN CCNc1cc2c(nn1)CCS(=O)(=O)C2 ZINC000054931195 170172934 /nfs/dbraw/zinc/17/29/34/170172934.db2.gz LZPZHRLMPBFFBR-UHFFFAOYSA-N 0 0 227.289 0.379 10 0 BCAERN CCNc1ccc(C(=O)N2CCN(C)CC2)nn1 ZINC000050725162 170173321 /nfs/dbraw/zinc/17/33/21/170173321.db2.gz WTQOWAUPHYEQCU-UHFFFAOYSA-N 0 0 249.318 0.296 10 0 BCAERN CCOC(=N)N1C(N)=NC(=O)[C@H]1c1ccccc1 ZINC000005103522 170180454 /nfs/dbraw/zinc/18/04/54/170180454.db2.gz ZQTVQQCLELPBHG-SECBINFHSA-N 0 0 246.270 0.856 10 0 BCAERN CCOC(=O)/C(=C/c1ccoc1)NC=O ZINC000090669728 170180489 /nfs/dbraw/zinc/18/04/89/170180489.db2.gz BXQGDXNUVKQCPP-UITAMQMPSA-N 0 0 209.201 0.930 10 0 BCAERN CCOC(=O)CC1=Nc2nonc2NC(=O)C1 ZINC000100494929 170183336 /nfs/dbraw/zinc/18/33/36/170183336.db2.gz AXKXYJCJTNYLLX-PLNGDYQASA-N 0 0 238.203 0.271 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CCCO1 ZINC000104845056 170189910 /nfs/dbraw/zinc/18/99/10/170189910.db2.gz DKWFKNZHJYUYFJ-UHFFFAOYSA-N 0 0 216.233 0.662 10 0 BCAERN CCOC(=O)C1=CNS(C)(=O)=CC1=O ZINC000095348321 170192248 /nfs/dbraw/zinc/19/22/48/170192248.db2.gz MPKGXLDRZGFYSY-CQSZACIVSA-N 0 0 217.246 0.944 10 0 BCAERN CCOC(=O)CCN(C)C(=O)NC1CC1 ZINC000052885372 170203910 /nfs/dbraw/zinc/20/39/10/170203910.db2.gz OIEBHKFZROZUSE-UHFFFAOYSA-N 0 0 214.265 0.743 10 0 BCAERN CCOC(=O)CNCCC(=O)N[C@@H](C)CC ZINC000038014544 170225679 /nfs/dbraw/zinc/22/56/79/170225679.db2.gz VOJWVFPSVVGVGL-VIFPVBQESA-N 0 0 230.308 0.444 10 0 BCAERN CCOC(=O)CN[C@H]1CCC(=O)NC1(C)C ZINC000336782011 170227192 /nfs/dbraw/zinc/22/71/92/170227192.db2.gz WLBJGASYSUNPMN-QMMMGPOBSA-N 0 0 228.292 0.196 10 0 BCAERN CCOC(=O)CNc1cc2c(cc1N)CC(=O)N2 ZINC000037563461 170227327 /nfs/dbraw/zinc/22/73/27/170227327.db2.gz JXVQTDJTMIECLL-UHFFFAOYSA-N 0 0 249.270 0.738 10 0 BCAERN COc1c(CNC/C=C/CO)c(C)nn1C ZINC000657592211 411556649 /nfs/dbraw/zinc/55/66/49/411556649.db2.gz FTNNLMATTFZNLD-SNAWJCMRSA-N 0 0 225.292 0.375 10 0 BCAERN CCOC(=O)C[C@]1(C(=O)OCC)CNC(=O)C1 ZINC000095347883 170234581 /nfs/dbraw/zinc/23/45/81/170234581.db2.gz GKONDLRZGSAWIZ-NSHDSACASA-N 0 0 243.259 0.009 10 0 BCAERN CCOC(=O)Cc1cc[nH]c(=O)c1C(C)=O ZINC000095773816 170234899 /nfs/dbraw/zinc/23/48/99/170234899.db2.gz MQONYXZIOQUKAE-UHFFFAOYSA-N 0 0 223.228 0.683 10 0 BCAERN CCOC(=O)Cc1cnc(C=O)c(N)c1 ZINC000095773431 170236294 /nfs/dbraw/zinc/23/62/94/170236294.db2.gz AQOOXRCKSLKZBM-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)N1CCC(=O)[C@@]1(C)C(=O)OCC ZINC000098181415 170238976 /nfs/dbraw/zinc/23/89/76/170238976.db2.gz XMMQFJXJOMMXEH-NSHDSACASA-N 0 0 243.259 0.740 10 0 BCAERN CCOC(=O)N1CCN(CC(N)=S)CC1 ZINC000041257630 170239878 /nfs/dbraw/zinc/23/98/78/170239878.db2.gz KQRIMKNXFQUTQX-UHFFFAOYSA-N 0 0 231.321 0.047 10 0 BCAERN CCOC(=O)N1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000049478259 170240069 /nfs/dbraw/zinc/24/00/69/170240069.db2.gz TVUUMOJJBCGSEP-VIFPVBQESA-N 0 0 244.291 0.624 10 0 BCAERN CCOC(=O)N1CCN(C(N)=S)CC1 ZINC000003622955 170240195 /nfs/dbraw/zinc/24/01/95/170240195.db2.gz SSNMQYMVJCCSHM-UHFFFAOYSA-N 0 0 217.294 0.004 10 0 BCAERN CCOC(=O)N[C@@H]1CC(C)(C)OC1=O ZINC000002033492 170243092 /nfs/dbraw/zinc/24/30/92/170243092.db2.gz GCVNQDGAJHEDJP-ZCFIWIBFSA-N 0 0 201.222 0.827 10 0 BCAERN CCOC(=O)[C@@H](C(=O)OC)C(F)(F)F ZINC000037637074 170245547 /nfs/dbraw/zinc/24/55/47/170245547.db2.gz ZGEOYNKXFJTRQU-SCSAIBSYSA-N 0 0 214.139 0.901 10 0 BCAERN CCOC(=O)[C@@H]1CCN(C(=O)OCC)CC1=O ZINC000033606321 170259411 /nfs/dbraw/zinc/25/94/11/170259411.db2.gz ZYDLREJETGYCGW-MRVPVSSYSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)[C@@H]1CNCc2cn(C)nc21 ZINC000091305120 170259872 /nfs/dbraw/zinc/25/98/72/170259872.db2.gz XFPZNIJRWXIUAK-MRVPVSSYSA-N 0 0 209.249 0.170 10 0 BCAERN CCOC(=O)[C@H](C)NCCCCOC ZINC000044658599 170267721 /nfs/dbraw/zinc/26/77/21/170267721.db2.gz MZBOVGWRWOZYJV-VIFPVBQESA-N 0 0 203.282 0.954 10 0 BCAERN CCOC(=O)[C@H](C)NC1CCC(C(N)=O)CC1 ZINC000049851659 170267873 /nfs/dbraw/zinc/26/78/73/170267873.db2.gz KOIWZQMYVYSCEX-IDKOKCKLSA-N 0 0 242.319 0.572 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)N[C@@H](C)CC ZINC000049373662 170268254 /nfs/dbraw/zinc/26/82/54/170268254.db2.gz PBCNCUHKJLDNOW-GUBZILKMSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](N)CCOCC(C)C ZINC000062544320 170273971 /nfs/dbraw/zinc/27/39/71/170273971.db2.gz ONEHGXLUINIQRB-SECBINFHSA-N 0 0 203.282 0.940 10 0 BCAERN CCOC(=O)[C@H](N)CC1(OC)CCC1 ZINC000390822098 170274001 /nfs/dbraw/zinc/27/40/01/170274001.db2.gz CMKLXWHPKOZUHR-MRVPVSSYSA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@H](N)Cn1ccnc1CC ZINC000045460459 170274931 /nfs/dbraw/zinc/27/49/31/170274931.db2.gz NNKUFTCUPFYVPU-MRVPVSSYSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cscn1 ZINC000044341662 170275013 /nfs/dbraw/zinc/27/50/13/170275013.db2.gz QNBNAJQUNMOHST-SSDOTTSWSA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@H](N)Cn1cnc(C)c1C ZINC000051928151 170275069 /nfs/dbraw/zinc/27/50/69/170275069.db2.gz QSBHZUQMIKHNPZ-SECBINFHSA-N 0 0 211.265 0.390 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cccc(C)n1 ZINC000072201436 170275163 /nfs/dbraw/zinc/27/51/63/170275163.db2.gz MWRZYXWVRGYAQY-SNVBAGLBSA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@H](N)COC1CCOCC1 ZINC000045466966 170275243 /nfs/dbraw/zinc/27/52/43/170275243.db2.gz NBRZQDQUZAWWSU-SECBINFHSA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@H](N)Cn1ncc2ccccc21 ZINC000050528102 170276005 /nfs/dbraw/zinc/27/60/05/170276005.db2.gz UESUIERTDDVZBJ-SNVBAGLBSA-N 0 0 233.271 0.927 10 0 BCAERN CCOC(=O)[C@H](O)P(=O)(OC)OC ZINC000096395094 170278431 /nfs/dbraw/zinc/27/84/31/170278431.db2.gz FWJCNSHJQLOOFQ-ZCFIWIBFSA-N 0 0 212.138 0.354 10 0 BCAERN CCOC(=O)[C@H]1CCCN(Cc2ncno2)C1 ZINC000055487565 170280086 /nfs/dbraw/zinc/28/00/86/170280086.db2.gz BSEXXWUDAXZYPF-VIFPVBQESA-N 0 0 239.275 0.845 10 0 BCAERN CCOC(=O)[C@H]1SC(=S)N(C)[C@@]1(C)O ZINC000003616201 170282844 /nfs/dbraw/zinc/28/28/44/170282844.db2.gz DOJFITTUVHSVNO-XRGYYRRGSA-N 0 0 235.330 0.590 10 0 BCAERN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CO ZINC000040449651 170287504 /nfs/dbraw/zinc/28/75/04/170287504.db2.gz JZSLLHAUCMJSEC-UHFFFAOYSA-N 0 0 225.244 0.983 10 0 BCAERN CCOC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)on1 ZINC000346146158 170290690 /nfs/dbraw/zinc/29/06/90/170290690.db2.gz HICQISGJZITUGT-BQBZGAKWSA-N 0 0 238.243 0.990 10 0 BCAERN CCOC(=O)c1csc([C@@H](O)CO)n1 ZINC000039121849 170305646 /nfs/dbraw/zinc/30/56/46/170305646.db2.gz ODTXTHBYEYHWBJ-LURJTMIESA-N 0 0 217.246 0.346 10 0 BCAERN CCOC(=O)c1[nH]c(=O)ncc1C(C)=O ZINC000039205736 170308234 /nfs/dbraw/zinc/30/82/34/170308234.db2.gz RJUKZYTUCDALPJ-UHFFFAOYSA-N 0 0 210.189 0.562 10 0 BCAERN CCOC(=O)c1ncnc(Cl)c1N ZINC000095774433 170308579 /nfs/dbraw/zinc/30/85/79/170308579.db2.gz QTCMXUDNAULOTH-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)n1cnc2c1ncnc2NC ZINC000169317207 170311872 /nfs/dbraw/zinc/31/18/72/170311872.db2.gz HAZKWIKQZARDFE-UHFFFAOYSA-N 0 0 221.220 0.873 10 0 BCAERN CCOC1CC[NH+](CCC(=O)[O-])CC1 ZINC000041043348 170332676 /nfs/dbraw/zinc/33/26/76/170332676.db2.gz LGPQLEURJBTNGE-UHFFFAOYSA-N 0 0 201.266 0.962 10 0 BCAERN CCOCC(=O)N[C@@H](C)c1nncn1C ZINC000070264066 170346011 /nfs/dbraw/zinc/34/60/11/170346011.db2.gz VKNWTSJMLTVAEH-ZETCQYMHSA-N 0 0 212.253 0.029 10 0 BCAERN CCOCCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000309312821 170359398 /nfs/dbraw/zinc/35/93/98/170359398.db2.gz XPWJFDVDJBYOSP-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112646666 170362101 /nfs/dbraw/zinc/36/21/01/170362101.db2.gz GEMYJSYCWZKGNX-SECBINFHSA-N 0 0 238.291 0.136 10 0 BCAERN CCOCCCNC(=O)[C@H](C)COC ZINC000103426516 170379074 /nfs/dbraw/zinc/37/90/74/170379074.db2.gz GSYPDPDWFGKINA-SECBINFHSA-N 0 0 203.282 0.812 10 0 BCAERN CCOCCCNc1ncnc(OC)c1N ZINC000082488160 170384219 /nfs/dbraw/zinc/38/42/19/170384219.db2.gz GEZDYDFHXRZPET-UHFFFAOYSA-N 0 0 226.280 0.906 10 0 BCAERN CCONC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000166447758 170462848 /nfs/dbraw/zinc/46/28/48/170462848.db2.gz NHERZXGQCRLTRX-SECBINFHSA-N 0 0 239.279 0.576 10 0 BCAERN CCO[C@@H]1CCC[C@@H](NC(C)=O)[C@@H]1O ZINC000211772417 170480101 /nfs/dbraw/zinc/48/01/01/170480101.db2.gz FMEDLLUIWSQVGW-BBBLOLIVSA-N 0 0 201.266 0.441 10 0 BCAERN CCO[C@@]1(COC(C)=O)C=CC(=O)O1 ZINC000039098979 170496379 /nfs/dbraw/zinc/49/63/79/170496379.db2.gz HCPSYSUHTKDTFU-VIFPVBQESA-N 0 0 200.190 0.395 10 0 BCAERN CCNc1ccc(I)nn1 ZINC000575601219 411648918 /nfs/dbraw/zinc/64/89/18/411648918.db2.gz PTRIFUGVAVDQSI-UHFFFAOYSA-N 0 0 249.055 1.513 10 0 BCAERN Cc1cc2c(N[C@H]3CCOC[C@@H]3O)nccn2n1 ZINC000624688589 411663102 /nfs/dbraw/zinc/66/31/02/411663102.db2.gz UYPPNINIUHDVPC-ONGXEEELSA-N 0 0 248.286 0.599 10 0 BCAERN CO[C@]1(C)C[C@@H]1NC1N=NC(=S)S1 ZINC000575529034 411680150 /nfs/dbraw/zinc/68/01/50/411680150.db2.gz XDHHJUQOPSRANZ-MHTLYPKNSA-N 0 0 217.319 1.416 10 0 BCAERN CCOC(=O)Nc1cc2nc[nH]c2c(=O)[nH]1 ZINC000089203244 411683047 /nfs/dbraw/zinc/68/30/47/411683047.db2.gz KLPBNPLRUCNTSB-UHFFFAOYSA-N 0 0 222.204 1.232 10 0 BCAERN OCC[N@@H+]1CCC[C@H](Nc2cc[nH]n2)C1 ZINC000616617716 411687890 /nfs/dbraw/zinc/68/78/90/411687890.db2.gz GDCJEIZYDFWXDZ-VIFPVBQESA-N 0 0 210.281 0.278 10 0 BCAERN OCC[N@@H+]1CCCC[C@@H](Nc2cc[nH]n2)C1 ZINC000616652286 411688101 /nfs/dbraw/zinc/68/81/01/411688101.db2.gz GQVCFQJFXBFUFX-SNVBAGLBSA-N 0 0 224.308 0.668 10 0 BCAERN OCC[N@@H+]1CCC[C@@H](Nc2cc[nH]n2)CC1 ZINC000616601508 411688306 /nfs/dbraw/zinc/68/83/06/411688306.db2.gz PVJCUCAIZYGMKU-SNVBAGLBSA-N 0 0 224.308 0.668 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1cnc2ccccc2n1 ZINC000382006269 411690574 /nfs/dbraw/zinc/69/05/74/411690574.db2.gz KZJQYYJNWQZKSD-GZMMTYOYSA-N 0 0 215.256 1.423 10 0 BCAERN CCCc1nccnc1NC[C@]1(O)CCOC1 ZINC000663744475 411737303 /nfs/dbraw/zinc/73/73/03/411737303.db2.gz FZQSOHBSMSYMAB-GFCCVEGCSA-N 0 0 237.303 0.992 10 0 BCAERN CCc1nc(C)cc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624688259 411787610 /nfs/dbraw/zinc/78/76/10/411787610.db2.gz YJTXYRREDJYURI-UWVGGRQHSA-N 0 0 237.303 0.909 10 0 BCAERN Nc1ncnc(N[C@@H]2CCNC2=O)c1Cl ZINC000664133264 411864002 /nfs/dbraw/zinc/86/40/02/411864002.db2.gz GMTJFDAOGWNZON-SCSAIBSYSA-N 0 0 227.655 0.013 10 0 BCAERN CC[C@@H](C(N)=O)N(C)c1cccc(N)c1 ZINC000061677782 170674600 /nfs/dbraw/zinc/67/46/00/170674600.db2.gz PHWNDBXUFSIKRV-JTQLQIEISA-N 0 0 207.277 0.969 10 0 BCAERN CCc1cc(N[C@@H]2CCNC2=O)ncn1 ZINC000664132513 411865135 /nfs/dbraw/zinc/86/51/35/411865135.db2.gz JYMQKMVUOBIRCW-MRVPVSSYSA-N 0 0 206.249 0.339 10 0 BCAERN CC(C)c1nsc(N[C@@H]2CCNC2=O)n1 ZINC000664135172 411866782 /nfs/dbraw/zinc/86/67/82/411866782.db2.gz QIUNDZMLJYEERY-ZCFIWIBFSA-N 0 0 226.305 0.962 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccc(N)nc1 ZINC000616638273 411854491 /nfs/dbraw/zinc/85/44/91/411854491.db2.gz DRPQUNJCKWGJAQ-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCC[C@H](c2cc(N)n[nH]2)C1 ZINC000616622016 411855460 /nfs/dbraw/zinc/85/54/60/411855460.db2.gz XZQTVMMYPCIOJP-QMMMGPOBSA-N 0 0 208.265 0.718 10 0 BCAERN CC(=O)N1CCC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616620997 411855758 /nfs/dbraw/zinc/85/57/58/411855758.db2.gz XZQTVMMYPCIOJP-MRVPVSSYSA-N 0 0 208.265 0.718 10 0 BCAERN CC[C@@H](C)[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000033434759 170796497 /nfs/dbraw/zinc/79/64/97/170796497.db2.gz XSEAJQZCTLHTMZ-SCZZXKLOSA-N 0 0 242.319 0.602 10 0 BCAERN COC(=O)N1CCC(c2cc(N)n[nH]2)CC1 ZINC000616621144 411910553 /nfs/dbraw/zinc/91/05/53/411910553.db2.gz JYVSHFDFNMSWQY-UHFFFAOYSA-N 0 0 224.264 0.938 10 0 BCAERN COC[C@H](C)C(=O)N[C@H]1CCC[C@@H]1O ZINC000132415333 411934163 /nfs/dbraw/zinc/93/41/63/411934163.db2.gz IFRXTKCQCYTUTH-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN Nc1ncc2c(n1)CCN(c1ccc[nH]c1=O)C2 ZINC000584622109 411938511 /nfs/dbraw/zinc/93/85/11/411938511.db2.gz RTOAYUJYXPUDGR-UHFFFAOYSA-N 0 0 243.270 0.722 10 0 BCAERN CC[C@@H](CO)NC(=O)c1[nH]nc2ccc(N)cc21 ZINC000048278105 170839060 /nfs/dbraw/zinc/83/90/60/170839060.db2.gz KVEOEUGPNATSMH-QMMMGPOBSA-N 0 0 248.286 0.646 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cc(N)n[nH]1 ZINC000616615956 411872120 /nfs/dbraw/zinc/87/21/20/411872120.db2.gz ZTKMTQMULQJINK-MRVPVSSYSA-N 0 0 244.320 0.479 10 0 BCAERN C[C@@H](CF)Nc1nc(N)cc(Br)n1 ZINC000575572203 411880237 /nfs/dbraw/zinc/88/02/37/411880237.db2.gz MXLRUCSEPXMGME-BYPYZUCNSA-N 0 0 249.087 1.013 10 0 BCAERN NC(=O)N1CCCC[C@H]1c1cc(N)n[nH]1 ZINC000616615975 411972716 /nfs/dbraw/zinc/97/27/16/411972716.db2.gz HOJQTTPVYJWMDL-ZETCQYMHSA-N 0 0 209.253 0.598 10 0 BCAERN NC(=O)N1CCCC[C@@H](n2ccc(N)n2)C1 ZINC000616629386 411973490 /nfs/dbraw/zinc/97/34/90/411973490.db2.gz JEWFJVIVUUSMAD-MRVPVSSYSA-N 0 0 223.280 0.571 10 0 BCAERN NC(=O)N1CCCCC[C@@H]1c1cc(N)n[nH]1 ZINC000616623838 411975055 /nfs/dbraw/zinc/97/50/55/411975055.db2.gz JOCVDAGBXJWUKG-MRVPVSSYSA-N 0 0 223.280 0.988 10 0 BCAERN NC(=O)N1CCC[C@@H](c2c[nH]nc2N)CC1 ZINC000616629135 411975756 /nfs/dbraw/zinc/97/57/56/411975756.db2.gz QOBKEUYWPAJGDK-SSDOTTSWSA-N 0 0 223.280 0.640 10 0 BCAERN NC(=O)N1CCC[C@@H](c2c[nH]nc2N)C1 ZINC000616619414 411976018 /nfs/dbraw/zinc/97/60/18/411976018.db2.gz HUDSFLKRZONNDO-ZCFIWIBFSA-N 0 0 209.253 0.250 10 0 BCAERN NC(=O)N1CCC[C@H]1c1ccnc(N)c1 ZINC000616609617 411976736 /nfs/dbraw/zinc/97/67/36/411976736.db2.gz GHNKDDSPOATQSE-QMMMGPOBSA-N 0 0 206.249 0.879 10 0 BCAERN CC[C@@H](NC(=O)[C@H](C)SC)C(N)=O ZINC000291431549 170882389 /nfs/dbraw/zinc/88/23/89/170882389.db2.gz AJVOQNFAMAAQDT-NTSWFWBYSA-N 0 0 204.295 0.118 10 0 BCAERN Cn1ncc2c1ncnc2NC1CC(CO)C1 ZINC000664645307 412004962 /nfs/dbraw/zinc/00/49/62/412004962.db2.gz ORZHUIQHZGWRJG-UHFFFAOYSA-N 0 0 233.275 0.546 10 0 BCAERN Cn1cc(Br)c(-c2nc(N)no2)n1 ZINC000575465624 411948835 /nfs/dbraw/zinc/94/88/35/411948835.db2.gz KEWDMMJHXPZKJX-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN Cn1cc(Br)c(-c2cc(N)n[nH]2)n1 ZINC000575461284 411950149 /nfs/dbraw/zinc/95/01/49/411950149.db2.gz SVHAJGUYPCCUHJ-UHFFFAOYSA-N 0 0 242.080 1.155 10 0 BCAERN Cn1ncc(-n2cnc(N)n2)c1Br ZINC000575466872 411954676 /nfs/dbraw/zinc/95/46/76/411954676.db2.gz YLGWOLBFPCJQOJ-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN Nc1ccc([C@@H]2CN(CCO)CCO2)cn1 ZINC000616645590 411959949 /nfs/dbraw/zinc/95/99/49/411959949.db2.gz FKUHHWAWNPIUIO-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN CCC[C@@H]([NH2+][C@H]1CCN(CC)C1=O)C(=O)[O-] ZINC000662206983 412022979 /nfs/dbraw/zinc/02/29/79/412022979.db2.gz YELJRYPXJBCAIO-DTWKUNHWSA-N 0 0 228.292 0.450 10 0 BCAERN CCC[C@@H]([NH2+][C@H]1CCCN(C)C1=O)C(=O)[O-] ZINC000662206846 412025718 /nfs/dbraw/zinc/02/57/18/412025718.db2.gz WPYCTFWDWRYVNM-DTWKUNHWSA-N 0 0 228.292 0.450 10 0 BCAERN CC[C@@H]1CC[C@@H]([C@H]2CC(=O)N(C)C2=O)O1 ZINC000255975253 171042618 /nfs/dbraw/zinc/04/26/18/171042618.db2.gz GVRROVQXRLPTJL-HLTSFMKQSA-N 0 0 211.261 0.949 10 0 BCAERN CC[C@@H]1CC[C@@]2(C[C@@H](O)[C@@H](CO)CO2)OC1 ZINC000005923344 171044826 /nfs/dbraw/zinc/04/48/26/171044826.db2.gz VDWRKBZMQNPUOB-WRWGMCAJSA-N 0 0 230.304 0.909 10 0 endogenous,in-man BCAERN CCC[C@H]([NH2+][C@H]1CCN(CC)C1=O)C(=O)[O-] ZINC000662206985 412022883 /nfs/dbraw/zinc/02/28/83/412022883.db2.gz YELJRYPXJBCAIO-IUCAKERBSA-N 0 0 228.292 0.450 10 0 BCAERN CC[C@@H]1CN(C(=O)N2CCSCC2)C[C@H]1O ZINC000336342467 171064795 /nfs/dbraw/zinc/06/47/95/171064795.db2.gz SVOXDRXPEILWNX-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C)O2)C[C@H]1O ZINC000340805505 171067927 /nfs/dbraw/zinc/06/79/27/171067927.db2.gz UZXSLPNGRSOPRZ-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN CC[C@@H]1CN(C(=O)c2c[nH]nc2N)CCN1C ZINC000104362907 171072238 /nfs/dbraw/zinc/07/22/38/171072238.db2.gz DWFPIJGEHGFRHB-MRVPVSSYSA-N 0 0 237.307 0.158 10 0 BCAERN CC[C@@H]1CN(CCn2cc(N)cn2)CCO1 ZINC000050614686 171084283 /nfs/dbraw/zinc/08/42/83/171084283.db2.gz FSUWIOAMJQLLTD-LLVKDONJSA-N 0 0 224.308 0.576 10 0 BCAERN CC[C@@H]1CSC(N[C@@H]2CCS(=O)(=O)C2)=[NH+]1 ZINC000035294830 171113926 /nfs/dbraw/zinc/11/39/26/171113926.db2.gz MHSLZWWBXRMRCQ-HTQZYQBOSA-N 0 0 248.373 0.645 10 0 BCAERN CC[C@@H]1NC(=O)[C@@H]2Cc3ccccc3N2C1=O ZINC000013492370 171145469 /nfs/dbraw/zinc/14/54/69/171145469.db2.gz PPNHCEJHIMIWFK-ONGXEEELSA-N 0 0 230.267 0.853 10 0 BCAERN CC[C@@H]1NCCN(CC(=O)N(CC)CC)C1=O ZINC000104125648 171146163 /nfs/dbraw/zinc/14/61/63/171146163.db2.gz CKFHFUKHDCYTLN-JTQLQIEISA-N 0 0 241.335 0.065 10 0 BCAERN CC[C@@H]1NCCN(CCc2ccncc2)C1=O ZINC000104129421 171146695 /nfs/dbraw/zinc/14/66/95/171146695.db2.gz HPDBXXUKUJDDNA-LBPRGKRZSA-N 0 0 233.315 0.835 10 0 BCAERN CC[C@@H]1[C@H](CO)CCN1C(=O)N1CCOCC1 ZINC000335899364 171162625 /nfs/dbraw/zinc/16/26/25/171162625.db2.gz IKLKYZZRMIWPLT-WDEREUQCSA-N 0 0 242.319 0.531 10 0 BCAERN CC[C@@](C)([NH2+]CCN1CCOCC1)C(=O)[O-] ZINC000041763576 171175617 /nfs/dbraw/zinc/17/56/17/171175617.db2.gz GUZMTQHTZAMXNK-LLVKDONJSA-N 0 0 230.308 0.162 10 0 BCAERN CC[C@@](C)(O)CN(C)Cc1nncn1C ZINC000336712886 171178263 /nfs/dbraw/zinc/17/82/63/171178263.db2.gz VGOSVXOZFXEJGO-SNVBAGLBSA-N 0 0 212.297 0.408 10 0 BCAERN CC[C@@]1(O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H]1C ZINC000036372904 171214862 /nfs/dbraw/zinc/21/48/62/171214862.db2.gz MYCKWVLUERNMRE-AQWCXSTCSA-N 0 0 200.278 0.979 10 0 BCAERN CC[C@@]1(c2ccc(N)cc2)CCC(=O)N(N)C1=O ZINC000027626962 171216909 /nfs/dbraw/zinc/21/69/09/171216909.db2.gz LGLFLGZVKJUCKG-ZDUSSCGKSA-N 0 0 247.298 0.939 10 0 BCAERN CC[C@H](C(N)=O)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000061678113 171243242 /nfs/dbraw/zinc/24/32/42/171243242.db2.gz BFOYVDMDGWYRHX-HTQZYQBOSA-N 0 0 214.265 0.189 10 0 BCAERN CC[C@H](C(N)=O)N(C)c1cccc(N)c1 ZINC000061677783 171243455 /nfs/dbraw/zinc/24/34/55/171243455.db2.gz PHWNDBXUFSIKRV-SNVBAGLBSA-N 0 0 207.277 0.969 10 0 BCAERN CC[C@H](C(N)=O)S(=O)(=O)c1ccc(N)cc1 ZINC000061678676 171245642 /nfs/dbraw/zinc/24/56/42/171245642.db2.gz ZTAFXSCLDCDFMY-SECBINFHSA-N 0 0 242.300 0.306 10 0 BCAERN COC[C@H](OC)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000665068189 412077750 /nfs/dbraw/zinc/07/77/50/412077750.db2.gz OYGUTVWAAMAAHK-BBBLOLIVSA-N 0 0 231.292 0.284 10 0 BCAERN CC[C@H](C)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000051659332 171319386 /nfs/dbraw/zinc/31/93/86/171319386.db2.gz QPSPNLIBMDZWBE-VHSXEESVSA-N 0 0 214.309 0.876 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+]CCC(=O)[O-] ZINC000038014490 171322263 /nfs/dbraw/zinc/32/22/63/171322263.db2.gz XCWKNBJXRYSYBE-QMMMGPOBSA-N 0 0 216.281 0.356 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1ccc(N)n1 ZINC000037418825 171335520 /nfs/dbraw/zinc/33/55/20/171335520.db2.gz FXFVAICDTJLEND-YUMQZZPRSA-N 0 0 210.281 0.941 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@@H](OC)C1 ZINC000226317091 171369484 /nfs/dbraw/zinc/36/94/84/171369484.db2.gz KQHFBJKDDOVYQW-HBNTYKKESA-N 0 0 228.336 0.997 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCOC(C)(C)C1 ZINC000036232568 171369606 /nfs/dbraw/zinc/36/96/06/171369606.db2.gz LWIYOVVVRWFRNC-VHSXEESVSA-N 0 0 228.336 0.997 10 0 BCAERN CC[C@H](C)[C@H](CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000362974760 171392059 /nfs/dbraw/zinc/39/20/59/171392059.db2.gz BRMLWHCVZUZJQH-GUBZILKMSA-N 0 0 242.319 0.300 10 0 BCAERN CC[C@H](C)[C@H](C)n1c(N)cc(=O)[nH]c1=O ZINC000042556762 171392282 /nfs/dbraw/zinc/39/22/82/171392282.db2.gz UMNNJBPQCISVNT-BQBZGAKWSA-N 0 0 211.265 0.726 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)[C@]1(C)CC[NH2+]C1)C(=O)[O-] ZINC000062897796 171399030 /nfs/dbraw/zinc/39/90/30/171399030.db2.gz CQWSPIWYHYJQPJ-HOTUBEGUSA-N 0 0 242.319 0.602 10 0 BCAERN CC[C@H](C)[C@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000011765528 171399779 /nfs/dbraw/zinc/39/97/79/171399779.db2.gz TYUWIRBELMHINF-YIZRAAEISA-N 0 0 249.332 0.262 10 0 BCAERN Nc1cccnc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000132762432 412257198 /nfs/dbraw/zinc/25/71/98/412257198.db2.gz HQJMVCSROYCGCY-PSASIEDQSA-N 0 0 235.287 0.555 10 0 BCAERN O=C([C@@H]1CC(F)(F)CN1)N1CC[C@H]2C[C@H]2C1 ZINC000662706806 412277712 /nfs/dbraw/zinc/27/77/12/412277712.db2.gz WVPPMUDPZWTLAC-CIUDSAMLSA-N 0 0 230.258 0.852 10 0 BCAERN N#Cc1cnnc(NC[C@@H]2CCCC[C@@H]2O)c1 ZINC000396911864 412279453 /nfs/dbraw/zinc/27/94/53/412279453.db2.gz PKUHRXAKVQRAQX-QWRGUYRKSA-N 0 0 232.287 1.311 10 0 BCAERN Nc1cccc(CNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000662843356 412318707 /nfs/dbraw/zinc/31/87/07/412318707.db2.gz ISCLUHAWDNVSAS-VIFPVBQESA-N 0 0 233.271 0.021 10 0 BCAERN CC(C)c1nccnc1NC[C@@H]1COCCO1 ZINC000413070563 412323574 /nfs/dbraw/zinc/32/35/74/412323574.db2.gz LWNCRZHNBJOVCK-SNVBAGLBSA-N 0 0 237.303 1.427 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCc1ccoc1 ZINC000662871949 412330720 /nfs/dbraw/zinc/33/07/20/412330720.db2.gz WQDXCRFJYLHBPX-KOLCDFICSA-N 0 0 238.287 0.315 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@H]2COCCN2)O1 ZINC000662872176 412331001 /nfs/dbraw/zinc/33/10/01/412331001.db2.gz CMCREXDHPSTYRG-GMTAPVOTSA-N 0 0 242.319 0.049 10 0 BCAERN CNNc1ccc(Br)nn1 ZINC000575471270 412293423 /nfs/dbraw/zinc/29/34/23/412293423.db2.gz LZMBSJMTVZFROV-UHFFFAOYSA-N 0 0 203.043 0.785 10 0 BCAERN NCC(F)(F)CNc1ncnc2[nH]ccc21 ZINC000420241123 412297677 /nfs/dbraw/zinc/29/76/77/412297677.db2.gz NXMHBJXOWWMCHM-UHFFFAOYSA-N 0 0 227.218 0.964 10 0 BCAERN CCc1c(OC2CC2)ccnc1S(N)(=O)=O ZINC000095724311 171745111 /nfs/dbraw/zinc/74/51/11/171745111.db2.gz ZAHBWBCOGNSTLS-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1noc(NC(=O)[C@@H]2C[C@H]3CC(=O)[C@@H]2C3)n1 ZINC000334128487 171940897 /nfs/dbraw/zinc/94/08/97/171940897.db2.gz RJWWQBIEPCTTFR-XLPZGREQSA-N 0 0 249.270 0.608 10 0 BCAERN CCc1nc2ccccc2n1C[C@H](O)CO ZINC000044550162 172013929 /nfs/dbraw/zinc/01/39/29/172013929.db2.gz WKGGLFZRSOBMLU-VIFPVBQESA-N 0 0 220.272 0.952 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)C1CC1)CC2 ZINC000114863582 172014159 /nfs/dbraw/zinc/01/41/59/172014159.db2.gz JKKKPVHPNJEYCT-VIFPVBQESA-N 0 0 234.303 0.682 10 0 BCAERN CCc1nc2nc(C)c3c(ccn(N)c3=O)n2n1 ZINC000072416030 172014744 /nfs/dbraw/zinc/01/47/44/172014744.db2.gz JFGCBLBTGADRBZ-UHFFFAOYSA-N 0 0 244.258 0.024 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)N(C)C)CC2 ZINC000114871630 172015615 /nfs/dbraw/zinc/01/56/15/172015615.db2.gz GGSWEWXTPNVXOW-QMMMGPOBSA-N 0 0 237.307 0.427 10 0 BCAERN CCc1nn2c(nc(SC)nc2=O)s1 ZINC000001561323 172045341 /nfs/dbraw/zinc/04/53/41/172045341.db2.gz ZAPMMTSMAZQZGF-UHFFFAOYSA-N 0 0 228.302 0.830 10 0 BCAERN CCc1nnc(CN2CCC[C@@H]2CCO)n1C ZINC000336696088 172050482 /nfs/dbraw/zinc/05/04/82/172050482.db2.gz IZRJFDICEAZLNQ-SNVBAGLBSA-N 0 0 238.335 0.724 10 0 BCAERN CCn1c(C)nnc1CN[C@@H](C)Cn1cccn1 ZINC000264347774 172138670 /nfs/dbraw/zinc/13/86/70/172138670.db2.gz FRGPJHLTMKLMBM-JTQLQIEISA-N 0 0 248.334 0.981 10 0 BCAERN CCn1c(C)nnc1CN[C@H]1CCO[C@H]1C ZINC000348154441 172140532 /nfs/dbraw/zinc/14/05/32/172140532.db2.gz VVUXAAXZZJDWAE-WPRPVWTQSA-N 0 0 224.308 0.873 10 0 BCAERN CCn1c(CNCC(N)=O)nc2ccccc21 ZINC000037977783 172144235 /nfs/dbraw/zinc/14/42/35/172144235.db2.gz YAEPLOBTJUOVKD-UHFFFAOYSA-N 0 0 232.287 0.631 10 0 BCAERN CCn1c2nc(N)nc(Cl)c2[nH]c1=O ZINC000085343123 172145700 /nfs/dbraw/zinc/14/57/00/172145700.db2.gz YQVPSZIJNAZECA-UHFFFAOYSA-N 0 0 213.628 0.787 10 0 BCAERN CCn1c(Sc2ccc(N)nc2)n[nH]c1=O ZINC000061593917 172147693 /nfs/dbraw/zinc/14/76/93/172147693.db2.gz KXAXPWCHIAPQPI-UHFFFAOYSA-N 0 0 237.288 0.720 10 0 BCAERN CCn1cc(CN[C@H](C)c2nncn2C)cn1 ZINC000050539827 172173949 /nfs/dbraw/zinc/17/39/49/172173949.db2.gz SMSZYJGMFQAJMR-SECBINFHSA-N 0 0 234.307 0.882 10 0 BCAERN CCn1cc(Cn2c(=O)ccn(CC)c2=O)cn1 ZINC000104296857 172177359 /nfs/dbraw/zinc/17/73/59/172177359.db2.gz DUDPORLBEUBVQV-UHFFFAOYSA-N 0 0 248.286 0.295 10 0 BCAERN CCn1cccc1C(=O)N(C)C[C@@H](O)COC ZINC000042505563 172202779 /nfs/dbraw/zinc/20/27/79/172202779.db2.gz GPHPSXWRXXOIKE-SNVBAGLBSA-N 0 0 240.303 0.587 10 0 BCAERN CCn1cccc1C(=O)N(C)C[C@H](O)COC ZINC000042505561 172203656 /nfs/dbraw/zinc/20/36/56/172203656.db2.gz GPHPSXWRXXOIKE-JTQLQIEISA-N 0 0 240.303 0.587 10 0 BCAERN CCn1ccnc(N[C@@H]2CCCC[C@@H]2O)c1=O ZINC000061766486 172212333 /nfs/dbraw/zinc/21/23/33/172212333.db2.gz VSODNFJVEVUBKC-ZJUUUORDSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc(N[C@H](C)c2nncn2C)c1=O ZINC000061766295 172212551 /nfs/dbraw/zinc/21/25/51/172212551.db2.gz IFJSAFQLKWNSNX-MRVPVSSYSA-N 0 0 248.290 0.565 10 0 BCAERN CCn1ccnc1CS(=O)(=O)N1CCCC1 ZINC000095091276 172226365 /nfs/dbraw/zinc/22/63/65/172226365.db2.gz KEHUJEUXMFWKLX-UHFFFAOYSA-N 0 0 243.332 0.829 10 0 BCAERN CCn1ncc(-c2cc[nH]c(=NN)n2)c1C ZINC000002538077 172251703 /nfs/dbraw/zinc/25/17/03/172251703.db2.gz PKQWWHKFLABFBP-UHFFFAOYSA-N 0 0 218.264 0.954 10 0 BCAERN CCn1nnc2cc(C(=O)N[C@@H](C)CO)ccc21 ZINC000035204779 172288187 /nfs/dbraw/zinc/28/81/87/172288187.db2.gz JBAXBUVFKIJYFB-QMMMGPOBSA-N 0 0 248.286 0.562 10 0 BCAERN CCn1nnnc1C(=O)c1ccccc1 ZINC000039100813 172292532 /nfs/dbraw/zinc/29/25/32/172292532.db2.gz YCINILUXMCQYTJ-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CN(C(=O)CCC(=O)[O-])C1CC[NH2+]CC1 ZINC000042430585 172303399 /nfs/dbraw/zinc/30/33/99/172303399.db2.gz VKQGXNNYJKLZAK-UHFFFAOYSA-N 0 0 214.265 0.062 10 0 BCAERN CN(C(=O)C[C@H]1CCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150914 172314138 /nfs/dbraw/zinc/31/41/38/172314138.db2.gz DBXOJIILGOBVRR-MRVPVSSYSA-N 0 0 228.292 0.450 10 0 BCAERN CN(C(=O)N1CCOCC1)[C@H]1CC[C@H](O)CC1 ZINC000336477232 172316850 /nfs/dbraw/zinc/31/68/50/172316850.db2.gz QIOBFBOMJICREB-XYPYZODXSA-N 0 0 242.319 0.674 10 0 BCAERN CN(C(=O)N1C[C@H](O)[C@@H](O)C1)C1CCCCC1 ZINC000336361561 172318574 /nfs/dbraw/zinc/31/85/74/172318574.db2.gz YPDGHFATXLJXHJ-QWRGUYRKSA-N 0 0 242.319 0.408 10 0 BCAERN CN(C(=O)c1cc[nH]c1)[C@H]1CCS(=O)(=O)C1 ZINC000074701703 172339185 /nfs/dbraw/zinc/33/91/85/172339185.db2.gz PWRPXMWEGGDZOD-VIFPVBQESA-N 0 0 242.300 0.274 10 0 BCAERN CN(C(=O)c1ccn(C)c(=O)c1)[C@@H]1CCOC1 ZINC000106842728 172344116 /nfs/dbraw/zinc/34/41/16/172344116.db2.gz FJEXMXUEXONTIM-SNVBAGLBSA-N 0 0 236.271 0.246 10 0 BCAERN CN(C)C(=O)CCNc1ncccc1N ZINC000044988761 172361857 /nfs/dbraw/zinc/36/18/57/172361857.db2.gz LQUXMDYWYMGGQE-UHFFFAOYSA-N 0 0 208.265 0.554 10 0 BCAERN CN(C)C(=O)CCNc1ncccc1C(N)=O ZINC000037752222 172361862 /nfs/dbraw/zinc/36/18/62/172361862.db2.gz CGAGEWBWLANYGI-UHFFFAOYSA-N 0 0 236.275 0.071 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(N)cn1 ZINC000037270835 172364590 /nfs/dbraw/zinc/36/45/90/172364590.db2.gz SHEIIZUWMADLDA-UHFFFAOYSA-N 0 0 208.265 0.188 10 0 BCAERN CN(C)C(=O)C[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070502248 172370970 /nfs/dbraw/zinc/37/09/70/172370970.db2.gz XLODAGIKOWUZGY-IUCAKERBSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C)C(=O)CNc1cc(Cl)ncn1 ZINC000048631215 172371805 /nfs/dbraw/zinc/37/18/05/172371805.db2.gz ZLJSXZFSFZXHPY-UHFFFAOYSA-N 0 0 214.656 0.630 10 0 BCAERN CN(C)C(=O)CSc1ccncc1N ZINC000037190193 172373709 /nfs/dbraw/zinc/37/37/09/172373709.db2.gz ZDRVGGAATVIWDL-UHFFFAOYSA-N 0 0 211.290 0.844 10 0 BCAERN CN(C)C(=O)CSc1ncccc1N ZINC000037191016 172374568 /nfs/dbraw/zinc/37/45/68/172374568.db2.gz RFRRMRRBTCLILR-UHFFFAOYSA-N 0 0 211.290 0.844 10 0 BCAERN CN(C)C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000126756284 172378109 /nfs/dbraw/zinc/37/81/09/172378109.db2.gz ISDPXTLWJCDPJT-JTQLQIEISA-N 0 0 237.307 0.672 10 0 BCAERN CN(C)C(=O)Nc1ccccc1C(N)=O ZINC000006176838 172381823 /nfs/dbraw/zinc/38/18/23/172381823.db2.gz QTHQXVKFQBDORZ-UHFFFAOYSA-N 0 0 207.233 0.879 10 0 BCAERN CN(C)C(=O)c1n[nH]c2ccc(N)cc21 ZINC000048277742 172387790 /nfs/dbraw/zinc/38/77/90/172387790.db2.gz HPDLMIPVRLGWRP-UHFFFAOYSA-N 0 0 204.233 0.847 10 0 BCAERN CN(C)C(=O)c1c(N)cncc1OC1CC1 ZINC000095724382 172388020 /nfs/dbraw/zinc/38/80/20/172388020.db2.gz RPYFTWWRRGEVTH-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)S(=O)(=O)n1ccc(C(F)(F)F)n1 ZINC000091252892 172516822 /nfs/dbraw/zinc/51/68/22/172516822.db2.gz IVWAPIVAHYHSKK-UHFFFAOYSA-N 0 0 243.210 0.556 10 0 BCAERN C[NH+](C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000001677419 172521836 /nfs/dbraw/zinc/52/18/36/172521836.db2.gz WJJGAKCAAJOICV-JTQLQIEISA-N 0 0 209.245 0.950 10 0 BCAERN CN(C)c1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000110358834 172556349 /nfs/dbraw/zinc/55/63/49/172556349.db2.gz WGMFKQFQYQRTDG-QMMMGPOBSA-N 0 0 248.286 0.222 10 0 BCAERN CN(CC(N)=S)S(=O)(=O)c1ccccc1 ZINC000041290639 172639047 /nfs/dbraw/zinc/63/90/47/172639047.db2.gz QICJTZLJLCCDLD-UHFFFAOYSA-N 0 0 244.341 0.593 10 0 BCAERN CN(CCO)C(=O)c1cccc(N)c1O ZINC000095093162 172753422 /nfs/dbraw/zinc/75/34/22/172753422.db2.gz FPBUXVJWOCENMX-UHFFFAOYSA-N 0 0 210.233 0.039 10 0 BCAERN CN(C[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)c1nc(N)n[nH]1 ZINC000104252823 172834699 /nfs/dbraw/zinc/83/46/99/172834699.db2.gz RWTNYBZSSMFXID-DJLDLDEBSA-N 0 0 249.318 0.895 10 0 BCAERN CN(N)c1cnn(-c2ccccc2)c(=O)c1 ZINC000039644568 172941169 /nfs/dbraw/zinc/94/11/69/172941169.db2.gz QEEOPXCFECPBJP-UHFFFAOYSA-N 0 0 216.244 0.542 10 0 BCAERN CN1C(=O)N[C@@]2(C[C@H]2c2ccco2)C1=O ZINC000064475188 172970207 /nfs/dbraw/zinc/97/02/07/172970207.db2.gz IHSPGOFCJNRXIT-QUBYGPBYSA-N 0 0 206.201 0.687 10 0 BCAERN CN1CC(=O)N(CCc2ccccc2N)C1=O ZINC000052918817 172974432 /nfs/dbraw/zinc/97/44/32/172974432.db2.gz MRWRQNSONSIAHY-UHFFFAOYSA-N 0 0 233.271 0.705 10 0 BCAERN C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CCC2)CC1 ZINC000050289520 173011767 /nfs/dbraw/zinc/01/17/67/173011767.db2.gz ORQOXSSSUWECOH-UHFFFAOYSA-N 0 0 240.303 0.405 10 0 BCAERN CN1CCN(C(=O)c2ccnc(N)c2)CC1 ZINC000050697273 173072436 /nfs/dbraw/zinc/07/24/36/173072436.db2.gz ZAOVJQLPKBPOPA-UHFFFAOYSA-N 0 0 220.276 0.051 10 0 BCAERN CN1CCN(C[C@@](C)(O)c2ccccc2)CC1=O ZINC000119350298 173084437 /nfs/dbraw/zinc/08/44/37/173084437.db2.gz CANZFFJKBZWMED-CQSZACIVSA-N 0 0 248.326 0.668 10 0 BCAERN C[NH+]1CCN(Cc2ncccc2C(=O)[O-])CC1 ZINC000062182923 173091457 /nfs/dbraw/zinc/09/14/57/173091457.db2.gz FCKGVVPVXVHFGO-UHFFFAOYSA-N 0 0 235.287 0.527 10 0 BCAERN CN1CCN([C@H]2COc3ccccc3[C@H]2O)CC1 ZINC000044116512 173094975 /nfs/dbraw/zinc/09/49/75/173094975.db2.gz HZDZRBWKVPJKSQ-GXTWGEPZSA-N 0 0 248.326 0.728 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2cccc(C(=O)[O-])n2)C1 ZINC000051043675 173156578 /nfs/dbraw/zinc/15/65/78/173156578.db2.gz FVQHHRUZXZYVNA-QMMMGPOBSA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@H](n2cc(C(=O)[O-])ccc2=O)C1 ZINC000043672535 173158277 /nfs/dbraw/zinc/15/82/77/173158277.db2.gz JUTHHPCPOFQQTF-VIFPVBQESA-N 0 0 222.244 0.423 10 0 BCAERN CN1CCc2c(sc3nc(N)nn23)C1 ZINC000031891197 173169274 /nfs/dbraw/zinc/16/92/74/173169274.db2.gz XTMILXFKLRYXMB-UHFFFAOYSA-N 0 0 209.278 0.361 10 0 BCAERN C[N@@H+]1C[C@@]2(C)CCC[C@@](C(=O)[O-])(C1)C2=O ZINC000039109071 173190136 /nfs/dbraw/zinc/19/01/36/173190136.db2.gz YPJLUDFNZIOYHO-GHMZBOCLSA-N 0 0 211.261 0.762 10 0 BCAERN CN1C[C@H](C(=O)Nc2ccccc2CO)CC1=O ZINC000049361886 173191270 /nfs/dbraw/zinc/19/12/70/173191270.db2.gz LFKVSRGPTIXABQ-SNVBAGLBSA-N 0 0 248.282 0.596 10 0 BCAERN CN1c2ccc(F)c(N)c2CS1(=O)=O ZINC000083256882 173207884 /nfs/dbraw/zinc/20/78/84/173207884.db2.gz WAMJXOPDTOEAIK-UHFFFAOYSA-N 0 0 216.237 0.688 10 0 BCAERN CN1c2c(c(N)ccc2F)CS1(=O)=O ZINC000083256878 173208721 /nfs/dbraw/zinc/20/87/21/173208721.db2.gz QDXYEIGAGXXNHA-UHFFFAOYSA-N 0 0 216.237 0.688 10 0 BCAERN CNC(=O)C1CC[NH+]([C@H](C)CC(=O)[O-])CC1 ZINC000042489092 173224453 /nfs/dbraw/zinc/22/44/53/173224453.db2.gz HAGJVRLQSGNQQM-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CNC(=O)CCCN(C)C(=O)N[C@H]1C[C@H]1C ZINC000120012616 173236716 /nfs/dbraw/zinc/23/67/16/173236716.db2.gz NYUJNVOGPJHXKZ-BDAKNGLRSA-N 0 0 227.308 0.562 10 0 BCAERN CNC(=O)CCN1CCc2cc(N)ccc21 ZINC000051760080 173253867 /nfs/dbraw/zinc/25/38/67/173253867.db2.gz USIRFBWPKUVGGL-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN CNC(=O)CCNc1ncnc(Cl)c1N ZINC000062364091 173262455 /nfs/dbraw/zinc/26/24/55/173262455.db2.gz LLNFXKVMVCWWTI-UHFFFAOYSA-N 0 0 229.671 0.260 10 0 BCAERN CNC(=O)CCS(=O)(=O)c1ccc(N)cc1 ZINC000051779463 173262861 /nfs/dbraw/zinc/26/28/61/173262861.db2.gz NAOZOLBQEQRYSY-UHFFFAOYSA-N 0 0 242.300 0.179 10 0 BCAERN CNC(=O)CNC1=NC2(CCCC2)CS1 ZINC000053046613 173276743 /nfs/dbraw/zinc/27/67/43/173276743.db2.gz KSFSSXNDEQPNJB-UHFFFAOYSA-N 0 0 227.333 0.738 10 0 BCAERN CNC(=O)CNc1cc(C(C)C)ncn1 ZINC000040766226 173278346 /nfs/dbraw/zinc/27/83/46/173278346.db2.gz VUBHGJXQMIIUHI-UHFFFAOYSA-N 0 0 208.265 0.758 10 0 BCAERN CNC(=O)CNc1cc(Cl)nc(C)n1 ZINC000052836079 173278521 /nfs/dbraw/zinc/27/85/21/173278521.db2.gz FZKOMYSPMGOOIQ-UHFFFAOYSA-N 0 0 214.656 0.596 10 0 BCAERN CNC(=O)CNc1ccc(N(C)C)cc1 ZINC000035164848 173278954 /nfs/dbraw/zinc/27/89/54/173278954.db2.gz ISDGBLVURZVDME-UHFFFAOYSA-N 0 0 207.277 0.911 10 0 BCAERN CNC(=O)CNc1nsnc1Cl ZINC000037372345 173278971 /nfs/dbraw/zinc/27/89/71/173278971.db2.gz NHMJYOKBFGESIO-UHFFFAOYSA-N 0 0 206.658 0.349 10 0 BCAERN CNC(=O)CNc1nc2ccccc2o1 ZINC000012881400 173279040 /nfs/dbraw/zinc/27/90/40/173279040.db2.gz JAUHIBJGRVGLPL-UHFFFAOYSA-N 0 0 205.217 0.986 10 0 BCAERN CNC(=O)CSc1nc2ccccc2c(=O)[nH]1 ZINC000073388333 173280314 /nfs/dbraw/zinc/28/03/14/173280314.db2.gz JCRKPRWHTNDZOO-UHFFFAOYSA-N 0 0 249.295 0.761 10 0 BCAERN CNC(=O)N1CCC(Cn2cccn2)CC1 ZINC000172505631 173284808 /nfs/dbraw/zinc/28/48/08/173284808.db2.gz AMUBIZAIJOGMKS-UHFFFAOYSA-N 0 0 222.292 0.935 10 0 BCAERN CNC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000175601058 173284998 /nfs/dbraw/zinc/28/49/98/173284998.db2.gz JFHZLYBAXCFLSI-SECBINFHSA-N 0 0 208.265 0.687 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)N[C@H](C)c1ccco1 ZINC000007801049 173288125 /nfs/dbraw/zinc/28/81/25/173288125.db2.gz KMQHCMVGBYZFCN-HTQZYQBOSA-N 0 0 239.275 0.774 10 0 BCAERN CNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000042163460 173294038 /nfs/dbraw/zinc/29/40/38/173294038.db2.gz GQXVHIHGWYWZOL-HTQZYQBOSA-N 0 0 214.265 0.060 10 0 BCAERN CNC(=O)[C@@H](C)NCc1cnc(C)cn1 ZINC000061321251 173295186 /nfs/dbraw/zinc/29/51/86/173295186.db2.gz AYBRZBVTWLAFKG-MRVPVSSYSA-N 0 0 208.265 0.009 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nccnc1Cl ZINC000043538049 173295923 /nfs/dbraw/zinc/29/59/23/173295923.db2.gz NZRDFAHFSSLXAM-RXMQYKEDSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)Nc1cccnc1 ZINC000124726704 173298475 /nfs/dbraw/zinc/29/84/75/173298475.db2.gz VOGFSLRCADRPAT-JTQLQIEISA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccc(CO)cc1 ZINC000042395047 173298642 /nfs/dbraw/zinc/29/86/42/173298642.db2.gz OYCLYLRWXQYDDL-LBPRGKRZSA-N 0 0 234.299 0.894 10 0 BCAERN CNC(=O)[C@@H]1CCCN1Cc1ccnc(NC)c1 ZINC000052730735 173298891 /nfs/dbraw/zinc/29/88/91/173298891.db2.gz XRWRDHFVNWLYQK-NSHDSACASA-N 0 0 248.330 0.834 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1cc(F)ccc1N ZINC000042559942 173301977 /nfs/dbraw/zinc/30/19/77/173301977.db2.gz XHQYORBDBJLYPU-LURJTMIESA-N 0 0 239.250 0.272 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2N1 ZINC000042572859 173302074 /nfs/dbraw/zinc/30/20/74/173302074.db2.gz SHQADFFGOPKLGX-KWQFWETISA-N 0 0 247.298 0.274 10 0 BCAERN CNC(=O)[C@H](C)NCC(=O)Nc1cccc(C)c1 ZINC000042569924 173302561 /nfs/dbraw/zinc/30/25/61/173302561.db2.gz OSMJEACIZZUSGA-JTQLQIEISA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(F)ccc1N ZINC000052121405 173304040 /nfs/dbraw/zinc/30/40/40/173304040.db2.gz CGZVUBWEHKUXNI-LURJTMIESA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(C(N)=S)cn1 ZINC000042573390 173304114 /nfs/dbraw/zinc/30/41/14/173304114.db2.gz UYMGIGZLLYSXKD-LURJTMIESA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@H](C)N[C@H]1COc2cc(O)ccc21 ZINC000042560753 173304173 /nfs/dbraw/zinc/30/41/73/173304173.db2.gz PSTKAMQYOBABSD-XVKPBYJWSA-N 0 0 236.271 0.550 10 0 BCAERN CNC(=O)[C@H](C)Sc1ccncc1N ZINC000037190101 173304261 /nfs/dbraw/zinc/30/42/61/173304261.db2.gz WEMPAEGVKZYWQQ-LURJTMIESA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)c1cc(OC2CC2)c(OC)cn1 ZINC000095720482 173309819 /nfs/dbraw/zinc/30/98/19/173309819.db2.gz CBNLCOSSCFRCLV-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1ccc(C(=O)OC)cc1N ZINC000034481428 173310382 /nfs/dbraw/zinc/31/03/82/173310382.db2.gz IRGZKETWZJLRBW-UHFFFAOYSA-N 0 0 208.217 0.415 10 0 BCAERN CNC(=O)c1cnc(C=O)cc1OC1CC1 ZINC000095719905 173313037 /nfs/dbraw/zinc/31/30/37/173313037.db2.gz DUKQOEVEQCICOO-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cnc(OC)cc1OC1CC1 ZINC000095720996 173313050 /nfs/dbraw/zinc/31/30/50/173313050.db2.gz HYOBUOKTDJYYAN-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1nc(C=O)ccc1OC1CC1 ZINC000095721412 173314156 /nfs/dbraw/zinc/31/41/56/173314156.db2.gz LZIHBLIKRBOGKC-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1nc(OC)ccc1OC1CC1 ZINC000095724870 173314280 /nfs/dbraw/zinc/31/42/80/173314280.db2.gz YBKDNPBVFLBQQS-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1sc2[nH]cnc(=O)c2c1C ZINC000070191864 173315033 /nfs/dbraw/zinc/31/50/33/173315033.db2.gz YQILSLUKORKYRZ-UHFFFAOYSA-N 0 0 223.257 0.653 10 0 BCAERN CNC(=S)n1nc(-c2ccccc2)nc1N ZINC000026825701 173317893 /nfs/dbraw/zinc/31/78/93/173317893.db2.gz LGVFBBJHCFQMTQ-UHFFFAOYSA-N 0 0 233.300 0.880 10 0 BCAERN CNC(C)(C)C(=O)OC1CCOCC1 ZINC000061172164 173318991 /nfs/dbraw/zinc/31/89/91/173318991.db2.gz CQDWYAZHFLGHDC-UHFFFAOYSA-N 0 0 201.266 0.707 10 0 BCAERN CNC1=NS(=O)(=O)c2ccccc2N1 ZINC000062325503 173321912 /nfs/dbraw/zinc/32/19/12/173321912.db2.gz INWKGXHUYCNBRG-UHFFFAOYSA-N 0 0 211.246 0.376 10 0 BCAERN C[NH2+]CC(=O)N[C@]1(C(=O)[O-])CCC[C@H](C)C1 ZINC000041036639 173332369 /nfs/dbraw/zinc/33/23/69/173332369.db2.gz FDOQEPTTXOPFNU-GZMMTYOYSA-N 0 0 228.292 0.356 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000040472731 173334247 /nfs/dbraw/zinc/33/42/47/173334247.db2.gz MPSHACQGGBXUHL-UHFFFAOYSA-N 0 0 224.216 0.248 10 0 BCAERN C[NH2+]CC(=O)Nc1ccccc1OCC(=O)[O-] ZINC000104321573 173335077 /nfs/dbraw/zinc/33/50/77/173335077.db2.gz POSNJGUHWSPYDK-UHFFFAOYSA-N 0 0 238.243 0.308 10 0 BCAERN C[NH2+]CCc1nc(C)c(C(=O)[O-])s1 ZINC000049812150 173360870 /nfs/dbraw/zinc/36/08/70/173360870.db2.gz CUVSDLOZHMLTLI-UHFFFAOYSA-N 0 0 200.263 0.912 10 0 BCAERN C[NH2+]Cc1ccccc1NC(=O)C(=O)[O-] ZINC000042431284 173390621 /nfs/dbraw/zinc/39/06/21/173390621.db2.gz QKMKJLRCGCIFDB-UHFFFAOYSA-N 0 0 208.217 0.429 10 0 BCAERN CN[C@](C)(C(=O)OC)c1cccc(O)c1 ZINC000037447888 173469571 /nfs/dbraw/zinc/46/95/71/173469571.db2.gz XMZGPLHKCVCBEE-NSHDSACASA-N 0 0 209.245 1.000 10 0 BCAERN C[NH2+][C@](C)(C(=O)[O-])c1ccc2c(c1)OCCO2 ZINC000037180473 173470059 /nfs/dbraw/zinc/47/00/59/173470059.db2.gz SCKJSQHHNQJPRJ-LBPRGKRZSA-N 0 0 237.255 0.977 10 0 BCAERN CNc1ccc(C(=O)N[C@H]2CCCNC2=O)cc1 ZINC000050772081 173477532 /nfs/dbraw/zinc/47/75/32/173477532.db2.gz NJNPQPXTDARLQT-NSHDSACASA-N 0 0 247.298 0.737 10 0 BCAERN CNc1ccccc1C(=O)N[C@@H]1CCCNC1=O ZINC000050398169 173483183 /nfs/dbraw/zinc/48/31/83/173483183.db2.gz YTDHWGCBPTVEOX-LLVKDONJSA-N 0 0 247.298 0.737 10 0 BCAERN CNc1nc2ncccc2cc1C(N)=O ZINC000039208440 173488030 /nfs/dbraw/zinc/48/80/30/173488030.db2.gz XPLYAFHQODTNIZ-UHFFFAOYSA-N 0 0 202.217 0.770 10 0 BCAERN COC(=O)CC(=Nc1ccc(F)cc1)C(N)=O ZINC000021945975 173495668 /nfs/dbraw/zinc/49/56/68/173495668.db2.gz ROQWLQYYWDLGOB-TWGQIWQCSA-N 0 0 238.218 0.780 10 0 BCAERN COC(=O)C(=O)Nc1ccc(F)nc1F ZINC000096300465 173498616 /nfs/dbraw/zinc/49/86/16/173498616.db2.gz BWNLHQRAFAOCEH-UHFFFAOYSA-N 0 0 216.143 0.471 10 0 BCAERN COC(=O)C(C)(C)NC(=O)c1csc(N)n1 ZINC000055186534 173505789 /nfs/dbraw/zinc/50/57/89/173505789.db2.gz JRQVWAVTTLPXEY-UHFFFAOYSA-N 0 0 243.288 0.407 10 0 BCAERN COC(=O)C(C)(C)NC[C@H](O)C(C)(C)C ZINC000336757146 173506750 /nfs/dbraw/zinc/50/67/50/173506750.db2.gz IXRJCHGIEJGBAM-QMMMGPOBSA-N 0 0 217.309 0.935 10 0 BCAERN COC(=O)CCN(C)S(=O)(=O)C(C)(C)C ZINC000104356906 173548210 /nfs/dbraw/zinc/54/82/10/173548210.db2.gz KUZWSCAXMHYKNU-UHFFFAOYSA-N 0 0 237.321 0.610 10 0 BCAERN CCC[N@@H+]1CC[C@H](NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1 ZINC000383469713 487627060 /nfs/dbraw/zinc/62/70/60/487627060.db2.gz ADOQMCNCKOXIGZ-IVZWLZJFSA-N 0 0 240.303 0.308 10 0 BCAERN COC(=O)CN(C)Cc1c(C)nn(C)c1OC ZINC000179395557 173578327 /nfs/dbraw/zinc/57/83/27/173578327.db2.gz IDPFIWHLYYPPQZ-UHFFFAOYSA-N 0 0 241.291 0.342 10 0 BCAERN COC(=O)CN(C)c1ccc(C(N)=S)cn1 ZINC000019967204 173580657 /nfs/dbraw/zinc/58/06/57/173580657.db2.gz IROVAXYVUGCCHE-UHFFFAOYSA-N 0 0 239.300 0.325 10 0 BCAERN COC(=O)CNCP(=O)(OC)OC ZINC000039398506 173604763 /nfs/dbraw/zinc/60/47/63/173604763.db2.gz UAXGRJKASDGMKP-UHFFFAOYSA-N 0 0 211.154 0.192 10 0 BCAERN COC(=O)C[C@]1(O)C(=O)Nc2ccccc21 ZINC000013462240 173638995 /nfs/dbraw/zinc/63/89/95/173638995.db2.gz BHWUWPHGCCRYBU-LLVKDONJSA-N 0 0 221.212 0.389 10 0 endogenous,in-man BCAERN COC(=O)Cn1ccc2c1cc[nH]c2=O ZINC000097694399 173645914 /nfs/dbraw/zinc/64/59/14/173645914.db2.gz FWZARNOTFJHOJC-UHFFFAOYSA-N 0 0 206.201 0.503 10 0 BCAERN COC(=O)Cn1c(CO)nc2ccccc21 ZINC000040224819 173645924 /nfs/dbraw/zinc/64/59/24/173645924.db2.gz FCOKMBCIWIJSOD-UHFFFAOYSA-N 0 0 220.228 0.702 10 0 BCAERN COC(=O)[C@@H]1CCCCN1Cc1nonc1C ZINC000096592935 173720934 /nfs/dbraw/zinc/72/09/34/173720934.db2.gz GGNJJCMNVZANRW-JTQLQIEISA-N 0 0 239.275 0.906 10 0 BCAERN COC(=O)[C@]1(N)COc2cc(O)ccc21 ZINC000037459656 173839423 /nfs/dbraw/zinc/83/94/23/173839423.db2.gz HMCYRKCJACQUBX-JTQLQIEISA-N 0 0 209.201 0.112 10 0 BCAERN COC(=O)c1cc(C=O)nc(C(C)=O)c1 ZINC000095765678 173852977 /nfs/dbraw/zinc/85/29/77/173852977.db2.gz STEVEYVKOAXHKZ-UHFFFAOYSA-N 0 0 207.185 0.883 10 0 BCAERN COC(=O)c1cc(F)c(C(=O)OC)cc1N ZINC000002526751 173858230 /nfs/dbraw/zinc/85/82/30/173858230.db2.gz SLSUGUALRLSDPF-UHFFFAOYSA-N 0 0 227.191 0.981 10 0 BCAERN COC(=O)c1cnc(CO)c(C)c1OC ZINC000065742940 173906516 /nfs/dbraw/zinc/90/65/16/173906516.db2.gz AIOOMTPTWOTTOJ-UHFFFAOYSA-N 0 0 211.217 0.678 10 0 in-vitro BCAERN COC(=O)c1cnc(OC)nc1C(=O)OC ZINC000098181245 173906592 /nfs/dbraw/zinc/90/65/92/173906592.db2.gz AMMXMVAYKLDKTA-UHFFFAOYSA-N 0 0 226.188 0.058 10 0 BCAERN COC(=O)c1cncc(OC)c1C(=O)OC ZINC000167329662 173909658 /nfs/dbraw/zinc/90/96/58/173909658.db2.gz HJHYHIRSJQFKEB-UHFFFAOYSA-N 0 0 225.200 0.663 10 0 BCAERN COC(CNc1cc(C)[nH]c(=O)c1)OC ZINC000196496597 173963421 /nfs/dbraw/zinc/96/34/21/173963421.db2.gz NUXKKPXIACQXIY-UHFFFAOYSA-N 0 0 212.249 0.714 10 0 BCAERN COC1CCN(Cc2nnsc2N)CC1 ZINC000050813379 174030557 /nfs/dbraw/zinc/03/05/57/174030557.db2.gz QZAZFKNHHJNOLN-UHFFFAOYSA-N 0 0 228.321 0.731 10 0 BCAERN COC1CN(S(=O)(=O)[C@H](C)C(F)(F)F)C1 ZINC000336008572 174036322 /nfs/dbraw/zinc/03/63/22/174036322.db2.gz RIHIBJDCNIJZBN-RXMQYKEDSA-N 0 0 247.238 0.598 10 0 BCAERN COCC(=O)N1CCC(c2ccnn2C)CC1 ZINC000124376669 174040019 /nfs/dbraw/zinc/04/00/19/174040019.db2.gz IIHHTFXLWLRQMP-UHFFFAOYSA-N 0 0 237.303 0.773 10 0 BCAERN COCC(=O)N[C@@H]1COc2ccccc21 ZINC000070266453 174055038 /nfs/dbraw/zinc/05/50/38/174055038.db2.gz FNWBELJANOSQHX-SECBINFHSA-N 0 0 207.229 0.883 10 0 BCAERN COCC1(CNC(=O)[C@@H]2CNC(=O)C2)CCC1 ZINC000310485185 174101084 /nfs/dbraw/zinc/10/10/84/174101084.db2.gz FTRKAMPBNIJRPV-VIFPVBQESA-N 0 0 240.303 0.055 10 0 BCAERN COCCCN(C)C(=O)[C@@H](C)COC ZINC000103387064 174212499 /nfs/dbraw/zinc/21/24/99/174212499.db2.gz BJGUXGJQEUCTPQ-VIFPVBQESA-N 0 0 203.282 0.764 10 0 BCAERN COCCCN(C)C(=O)c1c[nH]c(C)cc1=O ZINC000229905923 174213671 /nfs/dbraw/zinc/21/36/71/174213671.db2.gz NDJGQOROBLMWPM-UHFFFAOYSA-N 0 0 238.287 0.792 10 0 BCAERN COCCC[N@@H+]1CC[C@H](CC(=O)[O-])C1 ZINC000077297059 174232472 /nfs/dbraw/zinc/23/24/72/174232472.db2.gz SJYHQXQFCBPBBE-SECBINFHSA-N 0 0 201.266 0.820 10 0 BCAERN COCCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000121884001 174243216 /nfs/dbraw/zinc/24/32/16/174243216.db2.gz VNAQKHBWELELCL-IUCAKERBSA-N 0 0 201.266 0.707 10 0 BCAERN COCCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000121883837 174243816 /nfs/dbraw/zinc/24/38/16/174243816.db2.gz VNAQKHBWELELCL-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN COCCCN[S@](=O)c1ccc(N)cc1 ZINC000098125128 174250950 /nfs/dbraw/zinc/25/09/50/174250950.db2.gz AQSPMFKZKFGVBJ-HNNXBMFYSA-N 0 0 228.317 0.918 10 0 BCAERN COCCCNc1ncnc(OC)c1N ZINC000082488226 174253100 /nfs/dbraw/zinc/25/31/00/174253100.db2.gz AZAGPUPNDIDYPT-UHFFFAOYSA-N 0 0 212.253 0.516 10 0 BCAERN COCCCn1c(=O)[nH]c2ccsc2c1=O ZINC000045950076 174265750 /nfs/dbraw/zinc/26/57/50/174265750.db2.gz METPUEGFDXBEQT-UHFFFAOYSA-N 0 0 240.284 0.788 10 0 BCAERN COCCN(C(=O)c1ccc(N)nn1)C1CC1 ZINC000050708533 174269711 /nfs/dbraw/zinc/26/97/11/174269711.db2.gz RIMFYXPMGTZRLN-UHFFFAOYSA-N 0 0 236.275 0.310 10 0 BCAERN COCCN(C)S(=O)(=O)c1ccc(O)cc1 ZINC000042460414 174283002 /nfs/dbraw/zinc/28/30/02/174283002.db2.gz QYTFRRKHHSJSNL-UHFFFAOYSA-N 0 0 245.300 0.659 10 0 BCAERN COCCN(C)S(=O)(=O)N[C@@H](C)C(C)C ZINC000110109006 174283015 /nfs/dbraw/zinc/28/30/15/174283015.db2.gz YIGFXUIDLUGDRZ-VIFPVBQESA-N 0 0 238.353 0.444 10 0 BCAERN COCCN(CC(=O)[O-])Cc1ccco1 ZINC000032012781 174286035 /nfs/dbraw/zinc/28/60/35/174286035.db2.gz DRLMSLLDULLGFP-UHFFFAOYSA-N 0 0 213.233 0.813 10 0 BCAERN COCC[NH+](CCOC)C[C@H](C)C(=O)OC ZINC000042207389 174296566 /nfs/dbraw/zinc/29/65/66/174296566.db2.gz ABPKECXSRWPNBX-JTQLQIEISA-N 0 0 233.308 0.390 10 0 BCAERN COCCNC(=O)COc1ccc(F)cc1N ZINC000052065016 174321201 /nfs/dbraw/zinc/32/12/01/174321201.db2.gz FGIDAJYHZSQZFU-UHFFFAOYSA-N 0 0 242.250 0.549 10 0 BCAERN COCCNC(=O)COc1cccc(C)c1N ZINC000049277613 174321337 /nfs/dbraw/zinc/32/13/37/174321337.db2.gz SMKUCQNDJIVCJI-UHFFFAOYSA-N 0 0 238.287 0.719 10 0 BCAERN COCCNC(=O)c1[nH]nc2ccc(N)cc21 ZINC000048277419 174329086 /nfs/dbraw/zinc/32/90/86/174329086.db2.gz GPHBZWBDJMLKPI-UHFFFAOYSA-N 0 0 234.259 0.521 10 0 BCAERN COCCNc1ncnc(N(C)C)c1N ZINC000040723537 174342694 /nfs/dbraw/zinc/34/26/94/174342694.db2.gz BQHHKCOWGRIZFY-UHFFFAOYSA-N 0 0 211.269 0.183 10 0 BCAERN COCCOCC(=O)Nc1ccccc1CO ZINC000049362196 174348263 /nfs/dbraw/zinc/34/82/63/174348263.db2.gz XIOUMQNGSNZFJO-UHFFFAOYSA-N 0 0 239.271 0.780 10 0 BCAERN COCCOc1cc2c(cc1N)OCC(=O)N2 ZINC000035453406 174367571 /nfs/dbraw/zinc/36/75/71/174367571.db2.gz PBUCSRZSRNRSIM-UHFFFAOYSA-N 0 0 238.243 0.625 10 0 BCAERN COCCSc1nc(N)cc(=O)[nH]1 ZINC000006381572 174377583 /nfs/dbraw/zinc/37/75/83/174377583.db2.gz PJYXIARZSBUNOA-UHFFFAOYSA-N 0 0 201.251 0.091 10 0 BCAERN COC[C@@H](C)N(C)C(=O)c1cc(N)ccn1 ZINC000050707129 174446578 /nfs/dbraw/zinc/44/65/78/174446578.db2.gz MMNRDNQQBHKBOT-MRVPVSSYSA-N 0 0 223.276 0.771 10 0 BCAERN COC[C@@H](C)N1CCO[C@@H](c2noc(C)n2)C1 ZINC000369373822 174449411 /nfs/dbraw/zinc/44/94/11/174449411.db2.gz FQSBVFOFMBPUCF-PSASIEDQSA-N 0 0 241.291 0.786 10 0 BCAERN COC[C@H](C)N(C)C(=O)c1ccc(N)nc1 ZINC000050707131 174536212 /nfs/dbraw/zinc/53/62/12/174536212.db2.gz VJEASUHLMVZJGX-QMMMGPOBSA-N 0 0 223.276 0.771 10 0 BCAERN COC[C@H](NC(C)=O)[C@H](C)OC(C)=O ZINC000001594614 174578624 /nfs/dbraw/zinc/57/86/24/174578624.db2.gz QIIHFMMHALLOMM-RCOVLWMOSA-N 0 0 203.238 0.089 10 0 BCAERN COC[C@H](O)CN(C)C(=O)CC[C@H]1CCCO1 ZINC000042499864 174590873 /nfs/dbraw/zinc/59/08/73/174590873.db2.gz ALMNTDYUAQXDKH-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN COCc1nc2nc(C)c3c(ccoc3=O)n2n1 ZINC000072416009 174645006 /nfs/dbraw/zinc/64/50/06/174645006.db2.gz XSZZHULTLPHALG-UHFFFAOYSA-N 0 0 246.226 0.686 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2cncs2)C1 ZINC000309258535 174773170 /nfs/dbraw/zinc/77/31/70/174773170.db2.gz HCTUYSOMTVZQJL-JGVFFNPUSA-N 0 0 242.300 0.365 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC(C)C)C1 ZINC000308825461 174775077 /nfs/dbraw/zinc/77/50/77/174775077.db2.gz HVMGHJKWCNIDKF-NXEZZACHSA-N 0 0 215.293 0.641 10 0 BCAERN CO[C@@](C)(CNC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000336708310 174790100 /nfs/dbraw/zinc/79/01/00/174790100.db2.gz MEUNMKNWQGPINA-UFBFGSQYSA-N 0 0 240.303 0.054 10 0 BCAERN CO[C@@]1(C(=O)NC[C@](C)(O)C2CC2)CCOC1 ZINC000356296074 174791862 /nfs/dbraw/zinc/79/18/62/174791862.db2.gz KLNAWMYGPPYSEG-RYUDHWBXSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@H](C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000181512542 174827076 /nfs/dbraw/zinc/82/70/76/174827076.db2.gz MAEXWDBSGQDXQY-UTLUCORTSA-N 0 0 223.272 0.973 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](C)C[C@@H](C)O)CCOC1 ZINC000356492444 174911582 /nfs/dbraw/zinc/91/15/82/174911582.db2.gz VBZYWUDMYCRTCI-HOSYDEDBSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@]1(C(=O)N2CCO[C@@H](C)C2)CCOC1 ZINC000357872827 174911760 /nfs/dbraw/zinc/91/17/60/174911760.db2.gz BTVPDPWTQNZOGT-GXSJLCMTSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@]1(C(=O)N2CCC(CO)CC2)CCOC1 ZINC000356397378 174912229 /nfs/dbraw/zinc/91/22/29/174912229.db2.gz PPMHTXPFGNZURP-GFCCVEGCSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)CC(C)=O)CCOC1 ZINC000356400550 174912645 /nfs/dbraw/zinc/91/26/45/174912645.db2.gz VJMUQCDAKCNVMN-LDYMZIIASA-N 0 0 229.276 0.276 10 0 BCAERN CO[C@]1(C(=O)N[C@H](CO)CC(C)C)CCOC1 ZINC000353453246 174912765 /nfs/dbraw/zinc/91/27/65/174912765.db2.gz YEYIRDBNYFZKRB-CMPLNLGQSA-N 0 0 245.319 0.315 10 0 BCAERN COc1cc2[nH]c(=O)oc(=O)c2c(OC)c1 ZINC000021994741 175007981 /nfs/dbraw/zinc/00/79/81/175007981.db2.gz UZEFANXQRVBAGI-UHFFFAOYSA-N 0 0 223.184 0.499 10 0 BCAERN COc1cc(OC)nc(NCC(F)(F)CN)n1 ZINC000162686507 175011320 /nfs/dbraw/zinc/01/13/20/175011320.db2.gz IPMGOXHXPWPOQD-UHFFFAOYSA-N 0 0 248.233 0.500 10 0 BCAERN COc1cc(OC)nc(NCc2ncc[nH]2)n1 ZINC000083362061 175011937 /nfs/dbraw/zinc/01/19/37/175011937.db2.gz HNXWFKKZMBZODJ-UHFFFAOYSA-N 0 0 235.247 0.829 10 0 BCAERN COc1ccc(-c2n[nH]c(=O)n2C)cc1 ZINC000026660047 175037621 /nfs/dbraw/zinc/03/76/21/175037621.db2.gz DXQFDIPJCAMXTM-UHFFFAOYSA-N 0 0 205.217 0.784 10 0 BCAERN COc1ccc(-c2nc(N)nc(N)n2)c(OC)c1 ZINC000000011423 175040120 /nfs/dbraw/zinc/04/01/20/175040120.db2.gz DTYKJRDLVAMHNT-UHFFFAOYSA-N 0 0 247.258 0.720 10 0 BCAERN COc1ccc(-c2nnn(CCO)n2)cc1 ZINC000013744446 175042285 /nfs/dbraw/zinc/04/22/85/175042285.db2.gz BBUQQGUVKDFADC-UHFFFAOYSA-N 0 0 220.232 0.341 10 0 BCAERN COc1ccc(-c2noc([C@@H](N)CO)n2)cc1 ZINC000035660431 175043281 /nfs/dbraw/zinc/04/32/81/175043281.db2.gz QCMNLTVWCZBWLZ-VIFPVBQESA-N 0 0 235.243 0.737 10 0 BCAERN COc1ccc(-n2nnnc2C)c(N)c1 ZINC000036335800 175045424 /nfs/dbraw/zinc/04/54/24/175045424.db2.gz GYKSRQFGFSWYEG-UHFFFAOYSA-N 0 0 205.221 0.562 10 0 BCAERN COc1ccc(C(=O)NCC(N)=S)cc1 ZINC000040349413 175059122 /nfs/dbraw/zinc/05/91/22/175059122.db2.gz FGTUSEZLVZHGJJ-UHFFFAOYSA-N 0 0 224.285 0.711 10 0 BCAERN COc1ccc(C(=O)c2nnn3c2NCC3)cc1 ZINC000058592448 175066785 /nfs/dbraw/zinc/06/67/85/175066785.db2.gz YFJCQCSQXWBGRN-UHFFFAOYSA-N 0 0 244.254 0.943 10 0 BCAERN COc1ccc(C[C@@H]([NH3+])C(=O)[O-])c(O)c1 ZINC000061893033 175115640 /nfs/dbraw/zinc/11/56/40/175115640.db2.gz BCSASLBCCDGAMR-MRVPVSSYSA-N 0 0 211.217 0.355 10 0 BCAERN COc1ccc(C[C@@H](C[NH3+])C(=O)[O-])c(OC)c1 ZINC000011979330 175115889 /nfs/dbraw/zinc/11/58/89/175115889.db2.gz HROZOUQZOGDKDE-VIFPVBQESA-N 0 0 239.271 0.906 10 0 BCAERN COc1ccc(Cl)cc1CNCC(N)=O ZINC000035180224 175120694 /nfs/dbraw/zinc/12/06/94/175120694.db2.gz RYPIWNVPGMRNKZ-UHFFFAOYSA-N 0 0 228.679 0.924 10 0 BCAERN COc1ccc(F)cc1[C@@H]1NC(=O)NC1=O ZINC000028227966 175133808 /nfs/dbraw/zinc/13/38/08/175133808.db2.gz QCPHZQMFIQIUQC-QMMMGPOBSA-N 0 0 224.191 0.715 10 0 BCAERN COc1ccc(N)cc1-c1nnnn1C ZINC000042014892 175137943 /nfs/dbraw/zinc/13/79/43/175137943.db2.gz SGNRFEPRQNVIHL-UHFFFAOYSA-N 0 0 205.221 0.468 10 0 BCAERN COc1ccc(N)cc1Cn1cncn1 ZINC000034959367 175138170 /nfs/dbraw/zinc/13/81/70/175138170.db2.gz SXOGVNURKAQVIO-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN COc1ccc(NC(=O)c2[nH]nnc2N)cc1 ZINC000001418444 175148311 /nfs/dbraw/zinc/14/83/11/175148311.db2.gz OZCDPTHZYWZHKD-UHFFFAOYSA-N 0 0 233.231 0.648 10 0 BCAERN COc1ccc(N[C@@H](C)C(=O)N(C)C)cn1 ZINC000057335153 175152896 /nfs/dbraw/zinc/15/28/96/175152896.db2.gz ABDHRVRBCVAQOQ-QMMMGPOBSA-N 0 0 223.276 0.979 10 0 BCAERN COc1ccc(N[C@H](C)C(=O)N(C)C)cn1 ZINC000057335159 175154940 /nfs/dbraw/zinc/15/49/40/175154940.db2.gz ABDHRVRBCVAQOQ-MRVPVSSYSA-N 0 0 223.276 0.979 10 0 BCAERN COc1ccc(N[C@H]2COC[C@H]2O)cc1 ZINC000037882538 175155605 /nfs/dbraw/zinc/15/56/05/175155605.db2.gz MQTIBINNRCLVAD-WDEREUQCSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccc(OC)c([C@@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000038294217 175167619 /nfs/dbraw/zinc/16/76/19/175167619.db2.gz NMAROPUIGAEGCW-VHSXEESVSA-N 0 0 241.243 0.149 10 0 BCAERN COc1ccc(S(=O)(=O)[C@@H](C)O)cc1 ZINC000071609440 175174479 /nfs/dbraw/zinc/17/44/79/175174479.db2.gz TXWRLDRAYOFJMQ-ZETCQYMHSA-N 0 0 216.258 0.807 10 0 BCAERN COc1ccc(S(=O)(=O)N(C)OC)c(N)c1 ZINC000036825481 175174574 /nfs/dbraw/zinc/17/45/74/175174574.db2.gz CJTBLUWSHCEXQQ-UHFFFAOYSA-N 0 0 246.288 0.459 10 0 BCAERN COc1ccc(S(=O)(=O)NC(C)C)c(N)c1 ZINC000020018185 175174624 /nfs/dbraw/zinc/17/46/24/175174624.db2.gz XSKHGCFOXOOQKN-UHFFFAOYSA-N 0 0 244.316 0.964 10 0 BCAERN COc1ccc([C@@H]2CNC(=O)CN2)cc1 ZINC000106886256 175183569 /nfs/dbraw/zinc/18/35/69/175183569.db2.gz IDEMMAJRIWORAD-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COc1ccc([C@H]([NH3+])[C@@H](O)C(=O)[O-])cc1 ZINC000084477103 175192222 /nfs/dbraw/zinc/19/22/22/175192222.db2.gz CMDQTUROESJWHM-DTWKUNHWSA-N 0 0 211.217 0.141 10 0 BCAERN COc1ccc([C@H]2NCCNC2=O)cc1OC ZINC000039400121 175198557 /nfs/dbraw/zinc/19/85/57/175198557.db2.gz BPJWFUCYXIEZQW-LLVKDONJSA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc2cc(S(N)(=O)=O)[nH]c2c1 ZINC000027868484 175225149 /nfs/dbraw/zinc/22/51/49/175225149.db2.gz WGJXVQVMOKCESQ-UHFFFAOYSA-N 0 0 226.257 0.824 10 0 BCAERN COc1cccc(C(=O)[C@@H](C)[NH2+]CC(=O)[O-])c1 ZINC000098126195 175247132 /nfs/dbraw/zinc/24/71/32/175247132.db2.gz GWCNZQFKBYZKBZ-MRVPVSSYSA-N 0 0 237.255 0.941 10 0 BCAERN COc1cccc(C2=CC(=O)NC2=O)c1 ZINC000049812544 175249256 /nfs/dbraw/zinc/24/92/56/175249256.db2.gz FQKPINSZEPYQEY-UHFFFAOYSA-N 0 0 203.197 0.735 10 0 BCAERN COc1cccc(C[C@H]([NH3+])C(=O)[O-])c1F ZINC000044285027 175271587 /nfs/dbraw/zinc/27/15/87/175271587.db2.gz OPYDFQNSNRYATA-ZETCQYMHSA-N 0 0 213.208 0.789 10 0 BCAERN COc1cccc(Cc2nnc3n2CCNC3)c1 ZINC000053709562 175273715 /nfs/dbraw/zinc/27/37/15/175273715.db2.gz WNTUBXJXQFCDFE-UHFFFAOYSA-N 0 0 244.298 0.981 10 0 BCAERN COc1cccc(N[C@@H](C)C(=O)NC(N)=O)c1 ZINC000020307448 175279098 /nfs/dbraw/zinc/27/90/98/175279098.db2.gz VSQINNHNOIMDAO-ZETCQYMHSA-N 0 0 237.259 0.691 10 0 BCAERN COc1cccc([C@@H](O)C[NH2+]CCC(=O)[O-])c1 ZINC000071696068 175289050 /nfs/dbraw/zinc/28/90/50/175289050.db2.gz OMZVPJVPGDAJAX-NSHDSACASA-N 0 0 239.271 0.793 10 0 BCAERN COc1cccc([C@H]2CNCCS2(=O)=O)c1 ZINC000071550677 175295660 /nfs/dbraw/zinc/29/56/60/175295660.db2.gz GHWMNRCXWOOIKH-LLVKDONJSA-N 0 0 241.312 0.754 10 0 BCAERN COc1cccc2c(=O)n3c(nc12)[C@H](O)CC3 ZINC000014827648 175298187 /nfs/dbraw/zinc/29/81/87/175298187.db2.gz NGDYJMRDTKUQCH-MRVPVSSYSA-N 0 0 232.239 0.842 10 0 BCAERN COc1ccccc1CN1CC(=O)NC(=O)C1 ZINC000049826375 175325581 /nfs/dbraw/zinc/32/55/81/175325581.db2.gz UMCHETPAYRNZRA-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1ccccc1N[C@@H]1COC[C@@H]1O ZINC000037874607 175338463 /nfs/dbraw/zinc/33/84/63/175338463.db2.gz LBXCXPXTFIGTIT-ZJUUUORDSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccccc1[C@@H]([NH3+])[C@H](O)C(=O)[O-] ZINC000084477099 175347701 /nfs/dbraw/zinc/34/77/01/175347701.db2.gz GVANXUOIKFVRKN-BDAKNGLRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1ccccc1[C@H](O)Cn1cccnc1=O ZINC000044182221 175354527 /nfs/dbraw/zinc/35/45/27/175354527.db2.gz VCMQLXLNDADMDT-LLVKDONJSA-N 0 0 246.266 0.986 10 0 BCAERN COc1ccnc(-n2nc(C)c(N)c2C)n1 ZINC000040516609 175356981 /nfs/dbraw/zinc/35/69/81/175356981.db2.gz OVFPRKOCXKSYLD-UHFFFAOYSA-N 0 0 219.248 0.870 10 0 BCAERN COc1n[nH]c2nc(SC)[nH]c(=O)c21 ZINC000034329223 175388680 /nfs/dbraw/zinc/38/86/80/175388680.db2.gz XPJZAZIXPGWCGV-UHFFFAOYSA-N 0 0 212.234 0.377 10 0 BCAERN COc1nc(Cl)nc(NCC(=O)N(C)C)n1 ZINC000061514008 175392586 /nfs/dbraw/zinc/39/25/86/175392586.db2.gz OOCWTYKWSOMWGT-UHFFFAOYSA-N 0 0 245.670 0.034 10 0 BCAERN COc1nc(N)cnc1Br ZINC000064034248 175392635 /nfs/dbraw/zinc/39/26/35/175392635.db2.gz RHQHOEBVSAQBRT-UHFFFAOYSA-N 0 0 204.027 0.830 10 0 BCAERN COc1nc(NC2CCC2)nc(OC)n1 ZINC000061451989 175395853 /nfs/dbraw/zinc/39/58/53/175395853.db2.gz GNLLWTLGFDFNGK-UHFFFAOYSA-N 0 0 210.237 0.853 10 0 BCAERN COc1nc(N[C@H](C)C(=O)N(C)C)ccc1N ZINC000042561803 175396017 /nfs/dbraw/zinc/39/60/17/175396017.db2.gz XODXRBKFSADSOQ-SSDOTTSWSA-N 0 0 238.291 0.561 10 0 BCAERN COc1nc(NCC(=O)NC2CC2)ccc1N ZINC000036782222 175396045 /nfs/dbraw/zinc/39/60/45/175396045.db2.gz HFQXUNCSHMBKEM-UHFFFAOYSA-N 0 0 236.275 0.363 10 0 BCAERN CS(=O)(=O)CCNc1cc(N)cc(F)c1 ZINC000037750273 175423390 /nfs/dbraw/zinc/42/33/90/175423390.db2.gz RCXZRMIBURQJSM-UHFFFAOYSA-N 0 0 232.280 0.864 10 0 BCAERN CS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000082563990 175438562 /nfs/dbraw/zinc/43/85/62/175438562.db2.gz ABQZOLIIOMZLLT-UHFFFAOYSA-N 0 0 212.230 0.260 10 0 BCAERN CSCc1noc(-c2c[nH]nc2N)n1 ZINC000054493962 175534226 /nfs/dbraw/zinc/53/42/26/175534226.db2.gz SKDOEWCRWCACEB-UHFFFAOYSA-N 0 0 211.250 0.905 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@H](CO)C1)C1CC1 ZINC000162016409 175606904 /nfs/dbraw/zinc/60/69/04/175606904.db2.gz HKEZENFPNFYKTR-SCZZXKLOSA-N 0 0 213.277 0.252 10 0 BCAERN C[C@@H](CO)NC(=O)N[C@@H]1COc2ccccc21 ZINC000195198363 175753706 /nfs/dbraw/zinc/75/37/06/175753706.db2.gz VZRPHQSNMWRTSD-WCBMZHEXSA-N 0 0 236.271 0.800 10 0 BCAERN C[C@@H](NC(=O)COc1ccccc1)C(N)=S ZINC000040351664 175832311 /nfs/dbraw/zinc/83/23/11/175832311.db2.gz JMHGMMINTCZYJP-MRVPVSSYSA-N 0 0 238.312 0.856 10 0 BCAERN C[C@@H](NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2[NH2+]1)C(=O)[O-] ZINC000042462822 175846233 /nfs/dbraw/zinc/84/62/33/175846233.db2.gz ZZQCKHHGKSTDLI-DOLQZWNJSA-N 0 0 240.303 0.496 10 0 BCAERN C[C@@H]([NH2+]C1(CO)CCCCC1)C(=O)[O-] ZINC000053096786 175857602 /nfs/dbraw/zinc/85/76/02/175857602.db2.gz OJFPGMFVTDXIIE-MRVPVSSYSA-N 0 0 201.266 0.744 10 0 BCAERN C[C@@H]([NH2+][C@H]1COc2cc(O)ccc21)C(=O)[O-] ZINC000049354555 175928250 /nfs/dbraw/zinc/92/82/50/175928250.db2.gz PXIASTXSUCTYSW-MUWHJKNJSA-N 0 0 223.228 0.888 10 0 BCAERN C[C@@H](O)CNS(=O)(=O)c1cc(F)ccc1N ZINC000037929513 175982509 /nfs/dbraw/zinc/98/25/09/175982509.db2.gz OIMUUXXAOPRNFD-ZCFIWIBFSA-N 0 0 248.279 0.067 10 0 BCAERN C[C@@H](OC(=O)c1cccc(N)c1)C(N)=O ZINC000041041906 176001874 /nfs/dbraw/zinc/00/18/74/176001874.db2.gz JXOAUHBKGVRLCE-ZCFIWIBFSA-N 0 0 208.217 0.299 10 0 BCAERN C[C@@H](Oc1cc2c(cc1CO)OCO2)C(N)=O ZINC000042876578 176003854 /nfs/dbraw/zinc/00/38/54/176003854.db2.gz QTIVYEUUXQFEHA-ZCFIWIBFSA-N 0 0 239.227 0.160 10 0 BCAERN C[C@@H](Oc1cccc(N)c1)C(=O)NC(N)=O ZINC000020388417 176004820 /nfs/dbraw/zinc/00/48/20/176004820.db2.gz MJZGRSAIECRPKH-ZCFIWIBFSA-N 0 0 223.232 0.231 10 0 BCAERN C[C@@H](Oc1ccccc1)C(=O)NC(N)=O ZINC000005867316 176005246 /nfs/dbraw/zinc/00/52/46/176005246.db2.gz RPUICIHGNFSDNO-SSDOTTSWSA-N 0 0 208.217 0.649 10 0 BCAERN C[C@@H]([C@@H]1CCCO1)N1C(=O)NC2(CC2)C1=O ZINC000329390695 176012447 /nfs/dbraw/zinc/01/24/47/176012447.db2.gz VAFPONJUMOAONI-YUMQZZPRSA-N 0 0 224.260 0.843 10 0 BCAERN C[C@@H](c1ccc(F)cc1)n1c(N)cc(=O)[nH]c1=O ZINC000049509096 176015775 /nfs/dbraw/zinc/01/57/75/176015775.db2.gz NXXNTZIRKNJPLG-ZETCQYMHSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@@H](c1nccn1C)S(=O)(=O)N1CCCC1 ZINC000095088652 176039171 /nfs/dbraw/zinc/03/91/71/176039171.db2.gz UEVMDQBDKNTFCX-VIFPVBQESA-N 0 0 243.332 0.907 10 0 BCAERN C[C@@H]1C(=O)NCC(=O)N1Cc1ccccc1 ZINC000082958611 176045188 /nfs/dbraw/zinc/04/51/88/176045188.db2.gz DFPMKNKHZCCUDR-SECBINFHSA-N 0 0 218.256 0.534 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H](N)c2cnn(C)c2)C1 ZINC000098210032 176094667 /nfs/dbraw/zinc/09/46/67/176094667.db2.gz MCZFMIJBEUWKFA-MWLCHTKSSA-N 0 0 236.319 0.678 10 0 BCAERN C[C@@H]1CCC[N@H+](CCC(=O)NCCC(=O)[O-])C1 ZINC000049474685 176097124 /nfs/dbraw/zinc/09/71/24/176097124.db2.gz MSQKRMWRWYGZRG-SNVBAGLBSA-N 0 0 242.319 0.699 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037909933 176110069 /nfs/dbraw/zinc/11/00/69/176110069.db2.gz SYPKJGLMPPYFSV-ZCFIWIBFSA-N 0 0 230.293 0.165 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1C(=O)c1nc(N)n[nH]1 ZINC000055164414 176115863 /nfs/dbraw/zinc/11/58/63/176115863.db2.gz WNQZSDIKQRXXOL-RNFRBKRXSA-N 0 0 223.280 0.790 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)[C@@H](N)CC(N)=O)CC1 ZINC000235284815 176121485 /nfs/dbraw/zinc/12/14/85/176121485.db2.gz JSCAXQGWQAYMTM-BBBLOLIVSA-N 0 0 241.335 0.274 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@@H](N)CC(N)=O)C1 ZINC000227801511 176138708 /nfs/dbraw/zinc/13/87/08/176138708.db2.gz BJLHFVHBFWRVHF-UTLUCORTSA-N 0 0 241.335 0.132 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H]1C ZINC000224959589 176142494 /nfs/dbraw/zinc/14/24/94/176142494.db2.gz KUFIVFNBSRPFFE-IMSYWVGJSA-N 0 0 241.335 0.130 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CC[C@](F)(CO)C2)C1 ZINC000336248297 176157358 /nfs/dbraw/zinc/15/73/58/176157358.db2.gz SNJJDQFPYMQFMK-MWLCHTKSSA-N 0 0 230.283 0.855 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2COCCN2)C[C@@H]1C ZINC000131952722 176160838 /nfs/dbraw/zinc/16/08/38/176160838.db2.gz QOISIZZJGWSCNW-VWYCJHECSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@@H]1CCN(C(=O)c2csc(=O)[nH]2)C[C@@H]1O ZINC000329953235 176165250 /nfs/dbraw/zinc/16/52/50/176165250.db2.gz NRPSHZGDISQBAE-SVRRBLITSA-N 0 0 242.300 0.692 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)Cc2cc[nH]n2)O1 ZINC000336539244 176194312 /nfs/dbraw/zinc/19/43/12/176194312.db2.gz MHNSDOPQAJAHNR-SCZZXKLOSA-N 0 0 223.276 0.936 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859804 176196294 /nfs/dbraw/zinc/19/62/94/176196294.db2.gz FDFRSWZUKYVBPX-KHVQUVQLSA-N 0 0 226.276 0.213 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)c1ccc[nH]1 ZINC000042438104 176222147 /nfs/dbraw/zinc/22/21/47/176222147.db2.gz BCFIOJNDMFUGNJ-ZJUUUORDSA-N 0 0 249.314 0.783 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)N[C@H]2CC[S@](=O)C2)C1 ZINC000333069742 176232493 /nfs/dbraw/zinc/23/24/93/176232493.db2.gz OOUXTIGIEXTGHS-TWTBIMQBSA-N 0 0 244.360 0.995 10 0 BCAERN C[C@@H]1CCN(C(=O)C2=NNC(=O)CC2)C[C@H]1C ZINC000161741892 176243244 /nfs/dbraw/zinc/24/32/44/176243244.db2.gz PHEQHDYEIXZFKO-RKDXNWHRSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1CN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C(=O)[O-] ZINC000104218950 176243772 /nfs/dbraw/zinc/24/37/72/176243772.db2.gz CIQRJLXYHGFSBU-SCZZXKLOSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@@H]1CN(C(=O)C2CC=CC2)C[C@H](C(N)=O)O1 ZINC000157414925 176243889 /nfs/dbraw/zinc/24/38/89/176243889.db2.gz ZYMPUMUBAFWZOB-PSASIEDQSA-N 0 0 238.287 0.054 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2ccccc2N)CCN1C ZINC000104135760 176248761 /nfs/dbraw/zinc/24/87/61/176248761.db2.gz MHOZEUZPDLXZLJ-LLVKDONJSA-N 0 0 247.342 0.974 10 0 BCAERN C[C@@H]1CN(CC(=O)Nc2cccc(N)c2)CCO1 ZINC000022154516 176285000 /nfs/dbraw/zinc/28/50/00/176285000.db2.gz AJXAIUBXDVHQKQ-SNVBAGLBSA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H]1CN(CC[C@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000062527828 176294777 /nfs/dbraw/zinc/29/47/77/176294777.db2.gz RLCBXDMODSBECS-BDAKNGLRSA-N 0 0 230.308 0.288 10 0 BCAERN C[C@@H]1CN(Cc2ccc(C(N)=O)cc2N)CCO1 ZINC000037272195 176303009 /nfs/dbraw/zinc/30/30/09/176303009.db2.gz FONDRRQQEGAORU-SECBINFHSA-N 0 0 249.314 0.588 10 0 BCAERN C[C@@H]1CN(S(=O)(=O)C2CC2)C[C@@H](C)O1 ZINC000122608775 176313701 /nfs/dbraw/zinc/31/37/01/176313701.db2.gz BEUYBLODCBRTNV-HTQZYQBOSA-N 0 0 219.306 0.588 10 0 BCAERN C[C@@H]1CN=C(N[C@H]2CCCNC2=O)S1 ZINC000050396868 176324431 /nfs/dbraw/zinc/32/44/31/176324431.db2.gz RZBZRIXBHOJFCR-RQJHMYQMSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1CNCCN1S(=O)(=O)C1CCCCC1 ZINC000054371181 176327706 /nfs/dbraw/zinc/32/77/06/176327706.db2.gz AJASAILOCJDNJP-SNVBAGLBSA-N 0 0 246.376 0.943 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1ccc(N)nc1 ZINC000050212380 176334788 /nfs/dbraw/zinc/33/47/88/176334788.db2.gz YZMCJDBGTVGDNZ-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1cc(N)c[nH]1 ZINC000036863225 176334939 /nfs/dbraw/zinc/33/49/39/176334939.db2.gz RUGXCPBNYMFRTJ-SSDOTTSWSA-N 0 0 209.249 0.458 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1ccnc(N)c1 ZINC000050702783 176334966 /nfs/dbraw/zinc/33/49/66/176334966.db2.gz BNBLEJZBBKLVSK-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1ccon1 ZINC000130319723 176345954 /nfs/dbraw/zinc/34/59/54/176345954.db2.gz IZRYJFVQIASAPZ-HTQZYQBOSA-N 0 0 210.233 0.924 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CCC(=O)NC1 ZINC000353872717 176345964 /nfs/dbraw/zinc/34/59/64/176345964.db2.gz UJCSPCFTCQQYPA-BBBLOLIVSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)Cn1cccn1 ZINC000130889527 176346326 /nfs/dbraw/zinc/34/63/26/176346326.db2.gz OJVIZMJGFVAGJC-NXEZZACHSA-N 0 0 223.276 0.519 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCc1nnc2n1CCCC2 ZINC000170840716 176401864 /nfs/dbraw/zinc/40/18/64/176401864.db2.gz QYYTWXAJMMUEPB-BDAKNGLRSA-N 0 0 249.318 0.822 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1CCSC1 ZINC000337783647 176455350 /nfs/dbraw/zinc/45/53/50/176455350.db2.gz NYPKIIWBVLIHCQ-CIUDSAMLSA-N 0 0 242.344 0.523 10 0 BCAERN C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000006037251 176457928 /nfs/dbraw/zinc/45/79/28/176457928.db2.gz CNXWPOWVDIUTPS-WPRPVWTQSA-N 0 0 218.256 0.232 10 0 biogenic,in-vitro BCAERN C[C@H](C[N@@H+]1CCCC[C@@H]1CCO)C(=O)[O-] ZINC000035759460 176667099 /nfs/dbraw/zinc/66/70/99/176667099.db2.gz GNVXKPUSWKEPLW-NXEZZACHSA-N 0 0 215.293 0.944 10 0 BCAERN C[C@H](C[S@](=O)c1ccccc1N)C(N)=O ZINC000042194577 176720584 /nfs/dbraw/zinc/72/05/84/176720584.db2.gz ZCYCPFRDQMDDJA-KWKYVRJSSA-N 0 0 226.301 0.498 10 0 BCAERN C[C@H](NC(=O)Cn1cc(N)cn1)c1ccncc1 ZINC000035692818 176796799 /nfs/dbraw/zinc/79/67/99/176796799.db2.gz XEPCKAATDSVROS-VIFPVBQESA-N 0 0 245.286 0.738 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1csnn1 ZINC000306212252 176823249 /nfs/dbraw/zinc/82/32/49/176823249.db2.gz KLORQDCEGCIMSB-CRCLSJGQSA-N 0 0 201.251 0.037 10 0 BCAERN C[C@H](O)S(=O)(=O)c1cccc(F)c1 ZINC000095935344 177003164 /nfs/dbraw/zinc/00/31/64/177003164.db2.gz BRLWWLMRMVXVPW-ZCFIWIBFSA-N 0 0 204.222 0.938 10 0 BCAERN C[C@H](O)[C@@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302185478 177009746 /nfs/dbraw/zinc/00/97/46/177009746.db2.gz HFEBDUUOZHKYRD-VHSXEESVSA-N 0 0 236.319 0.750 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncnc(N)c1Cl ZINC000306239616 177012780 /nfs/dbraw/zinc/01/27/80/177012780.db2.gz RZGDCYORKLEKCD-WHFBIAKZSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@H](O)c1ccc(OCC(=O)NC(N)=O)cc1 ZINC000035626307 177016992 /nfs/dbraw/zinc/01/69/92/177016992.db2.gz ZMUZNRHGDKKNSS-ZETCQYMHSA-N 0 0 238.243 0.314 10 0 BCAERN C[C@H](O)c1ccc(S(C)(=O)=O)c(N)c1 ZINC000253566580 177017487 /nfs/dbraw/zinc/01/74/87/177017487.db2.gz JCRXHLIXDVGWDF-LURJTMIESA-N 0 0 215.274 0.726 10 0 BCAERN C[C@H](Oc1ccc2c(c1)OCO2)C(N)=O ZINC000025584186 177023412 /nfs/dbraw/zinc/02/34/12/177023412.db2.gz VRMCPMJXAIRCBE-LURJTMIESA-N 0 0 209.201 0.668 10 0 BCAERN C[C@H](Oc1ccccc1)C(=O)NC(N)=O ZINC000005867313 177023718 /nfs/dbraw/zinc/02/37/18/177023718.db2.gz RPUICIHGNFSDNO-ZETCQYMHSA-N 0 0 208.217 0.649 10 0 BCAERN C[C@H](c1ccccc1)[C@H]1NCCNC1=O ZINC000051925328 177040827 /nfs/dbraw/zinc/04/08/27/177040827.db2.gz TWKHOWKFSAETFI-MWLCHTKSSA-N 0 0 204.273 0.878 10 0 BCAERN C[C@H]1C(=O)NCCN1C(=O)[C@@H](N)c1ccccc1 ZINC000104135520 177059050 /nfs/dbraw/zinc/05/90/50/177059050.db2.gz UQCBJSGNVFPCOG-ONGXEEELSA-N 0 0 247.298 0.033 10 0 BCAERN C[C@H]1CCCCN1C(=O)c1nonc1N ZINC000054419665 177074145 /nfs/dbraw/zinc/07/41/45/177074145.db2.gz PWPXWMLFXMPVQP-LURJTMIESA-N 0 0 210.237 0.666 10 0 BCAERN C[C@H]1CCCN(C(=O)N2CCOCC2)[C@@H]1CO ZINC000305809732 177092731 /nfs/dbraw/zinc/09/27/31/177092731.db2.gz HLHLGEMDIDJDLW-WDEREUQCSA-N 0 0 242.319 0.531 10 0 BCAERN C[C@@H]1[C@@H](C)CCCN1C(=O)c1nc(N)n[nH]1 ZINC000055169714 177095875 /nfs/dbraw/zinc/09/58/75/177095875.db2.gz YCQFDKHCPKNAKF-NKWVEPMBSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@H]1CCCN1C(=O)c1ccc(N)nn1 ZINC000050693031 177107795 /nfs/dbraw/zinc/10/77/95/177107795.db2.gz CQQHRNVHSCUNOQ-ZETCQYMHSA-N 0 0 206.249 0.683 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037909934 177112245 /nfs/dbraw/zinc/11/22/45/177112245.db2.gz SYPKJGLMPPYFSV-LURJTMIESA-N 0 0 230.293 0.165 10 0 BCAERN C[C@H]1CCC[C@@H](N(C)C(=O)[C@@H]2C[NH2+]CCN2)C1 ZINC000062813017 177120449 /nfs/dbraw/zinc/12/04/49/177120449.db2.gz ICYQFTZMVYUDCZ-TUAOUCFPSA-N 0 0 239.363 0.585 10 0 BCAERN C[C@H]1CCC[C@@H](NC(=O)c2nonc2N)C1 ZINC000049835087 177122363 /nfs/dbraw/zinc/12/23/63/177122363.db2.gz LCVMSIZTOZTENV-NKWVEPMBSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@H]1CCC[C@@H]1NC(=O)C1=NNC(=O)CC1 ZINC000070836069 177124248 /nfs/dbraw/zinc/12/42/48/177124248.db2.gz JPXJQXPXZPNAER-YUMQZZPRSA-N 0 0 223.276 0.557 10 0 BCAERN C[C@H]1CCC[C@H](NC(=O)C2=NNC(=O)CC2)C1 ZINC000035208080 177135376 /nfs/dbraw/zinc/13/53/76/177135376.db2.gz PMLILPRWISQNHE-IUCAKERBSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@H]1CCC[C@]1(O)CNC(=O)N(C)C ZINC000306796653 177144098 /nfs/dbraw/zinc/14/40/98/177144098.db2.gz WVIBKPBKYUAQSA-WPRPVWTQSA-N 0 0 200.282 0.809 10 0 BCAERN C[C@H]1CCN(C(=O)c2nonc2N)[C@@H](C)C1 ZINC000054432708 177155972 /nfs/dbraw/zinc/15/59/72/177155972.db2.gz DTPRQGJMDQCWGT-BQBZGAKWSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@H]1CCN(CCC2(O)CC2)CCS1(=O)=O ZINC000330259811 177158434 /nfs/dbraw/zinc/15/84/34/177158434.db2.gz SGRVZOJCGRSCGU-JTQLQIEISA-N 0 0 247.360 0.410 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCCCCO)O1 ZINC000193053222 177181310 /nfs/dbraw/zinc/18/13/10/177181310.db2.gz CRXUCOSQNAQICA-UWVGGRQHSA-N 0 0 215.293 0.833 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCc2cn[nH]c2)O1 ZINC000357007641 177197351 /nfs/dbraw/zinc/19/73/51/177197351.db2.gz ZGYZDHNLSYVHRG-WCBMZHEXSA-N 0 0 223.276 0.636 10 0 BCAERN C[C@H]1CN(C(=O)C2([NH3+])CCC2)CCS1 ZINC000123359004 177212408 /nfs/dbraw/zinc/21/24/08/177212408.db2.gz YPUVTMFFHQIWKJ-QMMMGPOBSA-N 0 0 214.334 0.832 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)Cn1cc(N)cn1 ZINC000035782294 177219159 /nfs/dbraw/zinc/21/91/59/177219159.db2.gz UJAWKXSAQCYLGX-BDAKNGLRSA-N 0 0 238.291 0.101 10 0 BCAERN C[C@H]1CN(C(=O)c2csc(N)n2)C[C@H](C)O1 ZINC000055176944 177231962 /nfs/dbraw/zinc/23/19/62/177231962.db2.gz LBMIRGJFVGGELZ-BQBZGAKWSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H]1CN(CCC2(O)CC2)CC[S@@]1=O ZINC000334654376 177246716 /nfs/dbraw/zinc/24/67/16/177246716.db2.gz UVYJIUOASQFCOZ-XPTSAGLGSA-N 0 0 217.334 0.354 10 0 BCAERN C[C@H]1CN(Cc2nccc(N)n2)CCS1 ZINC000135043839 177271855 /nfs/dbraw/zinc/27/18/55/177271855.db2.gz KPJIGLNMDAFOPI-QMMMGPOBSA-N 0 0 224.333 0.996 10 0 BCAERN C[C@H]1CN(S(=O)(=O)C2CC2)C[C@H](C)O1 ZINC000122608535 177273098 /nfs/dbraw/zinc/27/30/98/177273098.db2.gz BEUYBLODCBRTNV-YUMQZZPRSA-N 0 0 219.306 0.588 10 0 BCAERN C[C@@H](NC1=NC[C@H](C)S1)C(=O)N(C)C ZINC000042572577 177282203 /nfs/dbraw/zinc/28/22/03/177282203.db2.gz CENYDZLYFJTABB-NKWVEPMBSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cc(N)cn1C ZINC000036863232 177290336 /nfs/dbraw/zinc/29/03/36/177290336.db2.gz RKPHTAPXESQORK-QMMMGPOBSA-N 0 0 223.276 0.468 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccnn1C ZINC000063505061 177291058 /nfs/dbraw/zinc/29/10/58/177291058.db2.gz XUBWPSMXCHAMNO-QMMMGPOBSA-N 0 0 209.249 0.281 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cncc(Cl)n1 ZINC000235583734 177291396 /nfs/dbraw/zinc/29/13/96/177291396.db2.gz QIPJVYDZBSIIDA-ZETCQYMHSA-N 0 0 241.678 0.991 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1ccnn1C ZINC000130997125 177298092 /nfs/dbraw/zinc/29/80/92/177298092.db2.gz PZUDCXMYUMWRFP-DTORHVGOSA-N 0 0 223.276 0.670 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(F)nc1 ZINC000158361802 177346685 /nfs/dbraw/zinc/34/66/85/177346685.db2.gz FNGJLQWDERFEGI-XPUUQOCRSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nn2c(nccc2=O)s1 ZINC000301150032 177350664 /nfs/dbraw/zinc/35/06/64/177350664.db2.gz JMWCHQVLKFJXCC-WDSKDSINSA-N 0 0 222.273 0.971 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CNC(=O)c1ccccn1 ZINC000172538003 177383467 /nfs/dbraw/zinc/38/34/67/177383467.db2.gz DFQPPAAZONEUFU-WCBMZHEXSA-N 0 0 233.271 0.336 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CCc1cnn(C)c1 ZINC000171047002 177383688 /nfs/dbraw/zinc/38/36/88/177383688.db2.gz ORPXLULKMJBBFX-WCBMZHEXSA-N 0 0 207.277 0.877 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cc(C(N)=O)c[nH]1 ZINC000176433437 177384789 /nfs/dbraw/zinc/38/47/89/177384789.db2.gz FLUBOEPLCGUNJR-CAHLUQPWSA-N 0 0 207.233 0.252 10 0 BCAERN C[C@H]1Cc2ccccc2N1C(=O)CN1CC(O)C1 ZINC000071214565 177389960 /nfs/dbraw/zinc/38/99/60/177389960.db2.gz ILVDWCUHUWTEBF-JTQLQIEISA-N 0 0 246.310 0.641 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)COC(C)(C)C ZINC000337694136 177393169 /nfs/dbraw/zinc/39/31/69/177393169.db2.gz AFNSQQYMNNERPB-BDAKNGLRSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000282302277 177393257 /nfs/dbraw/zinc/39/32/57/177393257.db2.gz ZDIBMNWDVRPJKI-APPZFPTMSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)COC(C)(C)C ZINC000337694142 177393518 /nfs/dbraw/zinc/39/35/18/177393518.db2.gz AFNSQQYMNNERPB-RKDXNWHRSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc[nH]1 ZINC000282275145 177393716 /nfs/dbraw/zinc/39/37/16/177393716.db2.gz UYNVLUKZNKQWSI-SFYZADRCSA-N 0 0 221.260 0.412 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cccc(O)c1 ZINC000281687571 177394183 /nfs/dbraw/zinc/39/41/83/177394183.db2.gz ATYAXNCTVTZTGE-LDYMZIIASA-N 0 0 248.282 0.789 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1cncc2nncn21 ZINC000309837075 177402939 /nfs/dbraw/zinc/40/29/39/177402939.db2.gz BLJMDDSYTQNQBP-SFYZADRCSA-N 0 0 219.248 0.714 10 0 BCAERN C[C@](O)(CNN)c1cc(F)ccc1F ZINC000071508349 177450048 /nfs/dbraw/zinc/45/00/48/177450048.db2.gz ADNDPMVNFOPDLN-VIFPVBQESA-N 0 0 202.204 0.636 10 0 BCAERN C[C@]1(NCc2cncnc2)CCS(=O)(=O)C1 ZINC000054767356 177470426 /nfs/dbraw/zinc/47/04/26/177470426.db2.gz DGNODWVJGMLGKK-JTQLQIEISA-N 0 0 241.316 0.143 10 0 BCAERN C[C@]1(O)CCN(C(=O)c2cnn3ccncc23)C1 ZINC000235723211 177475604 /nfs/dbraw/zinc/47/56/04/177475604.db2.gz FSLGMAARUFGODN-LBPRGKRZSA-N 0 0 246.270 0.326 10 0 BCAERN Cc1c(O)cccc1N(CCO)CCO ZINC000038614632 177622706 /nfs/dbraw/zinc/62/27/06/177622706.db2.gz LWIZASRUTGFHBI-UHFFFAOYSA-N 0 0 211.261 0.492 10 0 BCAERN Cc1nnsc1C(=O)N1C[C@H](F)C[C@@H]1CO ZINC000490377781 225513622 /nfs/dbraw/zinc/51/36/22/225513622.db2.gz HXQNHZIBUBHZHE-RNFRBKRXSA-N 0 0 245.279 0.391 10 0 BCAERN C[C@H]1C[C@H](O)CN(c2ccnc(C(N)=O)c2)C1 ZINC000401702857 226361612 /nfs/dbraw/zinc/36/16/12/226361612.db2.gz OVWUCRINKADIIC-WPRPVWTQSA-N 0 0 235.287 0.388 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2ncccc2O)C1 ZINC000401735251 226361671 /nfs/dbraw/zinc/36/16/71/226361671.db2.gz GAONCROJEFLAAS-IUCAKERBSA-N 0 0 236.271 0.630 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2ccc[nH]c2=O)C1 ZINC000401744200 226361936 /nfs/dbraw/zinc/36/19/36/226361936.db2.gz KSVALPHRNSFOAB-IUCAKERBSA-N 0 0 236.271 0.630 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(c2ncc(F)cn2)C1 ZINC000401752691 226362100 /nfs/dbraw/zinc/36/21/00/226362100.db2.gz QYYNMKYTYFMROS-VXNVDRBHSA-N 0 0 211.240 0.823 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@@]2(C)CCCO2)C1 ZINC000401888425 226362688 /nfs/dbraw/zinc/36/26/88/226362688.db2.gz GETYBVDUVAMZTP-CKYFFXLPSA-N 0 0 227.304 0.785 10 0 BCAERN CC(=O)CCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000203584020 487656785 /nfs/dbraw/zinc/65/67/85/487656785.db2.gz NTEPBWKPDMPLHT-UWVGGRQHSA-N 0 0 213.277 0.775 10 0 BCAERN C[Si](C)(C)CCOC(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000238524073 487666989 /nfs/dbraw/zinc/66/69/89/487666989.db2.gz FXMAZZGREVIHDE-ZETCQYMHSA-N 0 0 233.340 0.670 10 0 BCAERN C[C@@H](NCC(C)(C)O)c1csnn1 ZINC000398351847 262759689 /nfs/dbraw/zinc/75/96/89/262759689.db2.gz XUQRQNYEWXJJQN-ZCFIWIBFSA-N 0 0 201.295 0.960 10 0 BCAERN [NH3+]C1(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CCCCC1 ZINC000384080015 487691567 /nfs/dbraw/zinc/69/15/67/487691567.db2.gz XGPXNULETKKFCL-RKDXNWHRSA-N 0 0 240.303 0.485 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2C)C[C@H]1O ZINC000395285209 262785364 /nfs/dbraw/zinc/78/53/64/262785364.db2.gz JWDJQRHGSLYYRE-LMLFDSFASA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H](O)CCNC(=O)c1ccc(N)cn1 ZINC000088137916 487703976 /nfs/dbraw/zinc/70/39/76/487703976.db2.gz ZAJMFWXPSDLOCJ-SSDOTTSWSA-N 0 0 209.249 0.165 10 0 BCAERN COC[C@@](C)(CO)NC(=O)C1CC(C)C1 ZINC000681071754 487712818 /nfs/dbraw/zinc/71/28/18/487712818.db2.gz BATAPKKFFSTTNA-NWGYLPEXSA-N 0 0 215.293 0.546 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000681076307 487714273 /nfs/dbraw/zinc/71/42/73/487714273.db2.gz SSGMRUWCJWSYIX-NHCYSSNCSA-N 0 0 229.320 0.936 10 0 BCAERN CN(CCc1ccccn1)C(=O)[C@@H]1COCCN1 ZINC000088357849 487722276 /nfs/dbraw/zinc/72/22/76/487722276.db2.gz NGNHEYGFCILQRN-LBPRGKRZSA-N 0 0 249.314 0.071 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)c2cnc(N)cn2)o1 ZINC000228791274 487726138 /nfs/dbraw/zinc/72/61/38/487726138.db2.gz XEVXZFDGFOXSTI-ZETCQYMHSA-N 0 0 247.258 0.846 10 0 BCAERN CCNC(=O)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250247579 487728746 /nfs/dbraw/zinc/72/87/46/487728746.db2.gz IEPSZCHAJRKNGY-ILWJIGKKSA-N 0 0 224.304 0.627 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250639414 487737435 /nfs/dbraw/zinc/73/74/35/487737435.db2.gz GTMMOPGZQNGFNH-UTINFBMNSA-N 0 0 222.288 0.427 10 0 BCAERN O=C(NCc1nc[nH]n1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250736284 487739151 /nfs/dbraw/zinc/73/91/51/487739151.db2.gz HLKZWPWLRSVJJF-RNLVFQAGSA-N 0 0 206.249 0.467 10 0 BCAERN CC(C)NC(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250744854 487740119 /nfs/dbraw/zinc/74/01/19/487740119.db2.gz MGXXAWRNZWEMDU-ILWJIGKKSA-N 0 0 224.304 0.673 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCN(CCO)CC1 ZINC000250876243 487743053 /nfs/dbraw/zinc/74/30/53/487743053.db2.gz UFFSTTIZKZFJCW-ZSBIGDGJSA-N 0 0 238.331 0.169 10 0 BCAERN CCc1noc(CN2CCC[C@H](O)[C@H]2C)n1 ZINC000384970851 487757652 /nfs/dbraw/zinc/75/76/52/487757652.db2.gz IKSQVDOAIJNWKO-BDAKNGLRSA-N 0 0 225.292 0.977 10 0 BCAERN COC[C@H](C)NCc1ncnn1CCF ZINC000309237500 487801275 /nfs/dbraw/zinc/80/12/75/487801275.db2.gz XTWZYCZALHYQHI-QMMMGPOBSA-N 0 0 216.260 0.372 10 0 BCAERN C[C@@H](C(=O)N(C)C)N1C(=O)c2ccccc2C1=O ZINC000003071063 487823404 /nfs/dbraw/zinc/82/34/04/487823404.db2.gz VRGDDNPROXCQSA-QMMMGPOBSA-N 0 0 246.266 0.759 10 0 BCAERN C[C@@H](O)CN(C)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000087924213 322944819 /nfs/dbraw/zinc/94/48/19/322944819.db2.gz WQLXZNMKDHGGRU-HLTSFMKQSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCN1C ZINC000252577154 487827163 /nfs/dbraw/zinc/82/71/63/487827163.db2.gz IVKJVVZPVXXTAQ-RKDXNWHRSA-N 0 0 200.282 0.486 10 0 BCAERN NCc1nc([C@H](N)c2ccccc2)no1 ZINC000095532837 527266294 /nfs/dbraw/zinc/26/62/94/527266294.db2.gz ARWPTIKQUXZOGF-SECBINFHSA-N 0 0 204.233 0.576 10 0 BCAERN CO[C@H](C)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000252814803 487834461 /nfs/dbraw/zinc/83/44/61/487834461.db2.gz JGFYNCWAVAHWHD-PSASIEDQSA-N 0 0 201.266 0.960 10 0 BCAERN NCC(F)(F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253152702 487856014 /nfs/dbraw/zinc/85/60/14/487856014.db2.gz JVHAOSVGXFOVOK-RNLVFQAGSA-N 0 0 218.247 0.743 10 0 BCAERN COC[C@H]1C(=O)CN1C(=O)OC(C)(C)C ZINC000334163868 487859632 /nfs/dbraw/zinc/85/96/32/487859632.db2.gz RDXSKJAKRBYELQ-ZETCQYMHSA-N 0 0 215.249 0.821 10 0 BCAERN CC(C)(C)[C@H](O)CNc1cc(C#N)ncn1 ZINC000381211842 487872247 /nfs/dbraw/zinc/87/22/47/487872247.db2.gz HGNVVNTYRFLRID-SECBINFHSA-N 0 0 220.276 1.167 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC(=O)OC ZINC000234134300 643506229 /nfs/dbraw/zinc/50/62/29/643506229.db2.gz NZHJXXKWGOPKRO-HTQZYQBOSA-N 0 0 215.249 0.091 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)c(C)nn1 ZINC000229189323 487888828 /nfs/dbraw/zinc/88/88/28/487888828.db2.gz XVTINXBPRJETRA-UHFFFAOYSA-N 0 0 235.287 0.594 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401922615 487900810 /nfs/dbraw/zinc/90/08/10/487900810.db2.gz XNFOOSXVARNYTM-VXNVDRBHSA-N 0 0 223.276 0.561 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC[C@@H](O)C2)CO1 ZINC000682219079 487928739 /nfs/dbraw/zinc/92/87/39/487928739.db2.gz KNCRMYARDNJFCZ-LMLFDSFASA-N 0 0 227.304 0.831 10 0 BCAERN CC(C)(C)CNC(=O)[C@@H]1COCCN1 ZINC000083873064 487955326 /nfs/dbraw/zinc/95/53/26/487955326.db2.gz XKLIMXMAPRJPKY-QMMMGPOBSA-N 0 0 200.282 0.137 10 0 BCAERN CC(C)CCN(C)C(=O)[C@@H]1COCCN1 ZINC000083872852 487955129 /nfs/dbraw/zinc/95/51/29/487955129.db2.gz VWJPUPJKAGLIPD-JTQLQIEISA-N 0 0 214.309 0.479 10 0 BCAERN COC[C@@](C)(O)CNC(=O)C1CC(C)C1 ZINC000531478296 323098090 /nfs/dbraw/zinc/09/80/90/323098090.db2.gz FVQFOAYEMIKMMC-AMUVOQDHSA-N 0 0 215.293 0.546 10 0 BCAERN COC[C@@H](O)CCNC(=O)C1CC(C)C1 ZINC000534293343 323116251 /nfs/dbraw/zinc/11/62/51/323116251.db2.gz DDWQQQBXAYAMNI-RTBKNWGFSA-N 0 0 215.293 0.546 10 0 BCAERN O=C(Nc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110341021 323116437 /nfs/dbraw/zinc/11/64/37/323116437.db2.gz LBIKSJXUBBNDGV-QMMMGPOBSA-N 0 0 204.229 0.761 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCCCC1 ZINC000110340826 323116447 /nfs/dbraw/zinc/11/64/47/323116447.db2.gz VPUKLYVOTQJHSW-SECBINFHSA-N 0 0 210.277 0.525 10 0 BCAERN O=C(NCCCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110342691 323116578 /nfs/dbraw/zinc/11/65/78/323116578.db2.gz ZOZJTAKWWFDSDQ-GFCCVEGCSA-N 0 0 246.310 0.872 10 0 BCAERN COc1cccc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110341082 323116618 /nfs/dbraw/zinc/11/66/18/323116618.db2.gz DIFKBXBGSPZWTG-MRVPVSSYSA-N 0 0 234.255 0.770 10 0 BCAERN Cc1nc(NC(=O)[C@H]2CNC(=O)C2)sc1C ZINC000110345398 323116695 /nfs/dbraw/zinc/11/66/95/323116695.db2.gz QWXLHATZYZIDTO-SSDOTTSWSA-N 0 0 239.300 0.835 10 0 BCAERN O=C(NCCOc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000110344727 323116708 /nfs/dbraw/zinc/11/67/08/323116708.db2.gz OQFKSZLSJWQQRM-JTQLQIEISA-N 0 0 248.282 0.318 10 0 BCAERN COc1cccc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000110343601 323116755 /nfs/dbraw/zinc/11/67/55/323116755.db2.gz AHVWZEPWEBZBMT-SNVBAGLBSA-N 0 0 248.282 0.448 10 0 BCAERN O=C(NCCc1ccsc1)[C@@H]1CNC(=O)C1 ZINC000110352002 323116898 /nfs/dbraw/zinc/11/68/98/323116898.db2.gz KSPRKGUBSZBOSU-VIFPVBQESA-N 0 0 238.312 0.543 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000110350682 323116922 /nfs/dbraw/zinc/11/69/22/323116922.db2.gz GOCXQMDWBRARDB-BBBLOLIVSA-N 0 0 224.304 0.817 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)c1ccc(F)cc1 ZINC000110355459 323116982 /nfs/dbraw/zinc/11/69/82/323116982.db2.gz CKDXMZPNOQVKHN-QMMMGPOBSA-N 0 0 236.246 0.925 10 0 BCAERN O=C(NC[C@H]1CC=CCC1)[C@H]1CNC(=O)C1 ZINC000110356460 323116999 /nfs/dbraw/zinc/11/69/99/323116999.db2.gz DDGKKZMNXWBSAL-VHSXEESVSA-N 0 0 222.288 0.595 10 0 BCAERN CCC[C@@H](CC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000110356640 323117018 /nfs/dbraw/zinc/11/70/18/323117018.db2.gz FGXNYCUZELGBII-DTWKUNHWSA-N 0 0 212.293 0.817 10 0 BCAERN O=C(NC[C@H]1CC=CCC1)[C@@H]1CNC(=O)C1 ZINC000110356470 323117025 /nfs/dbraw/zinc/11/70/25/323117025.db2.gz DDGKKZMNXWBSAL-UWVGGRQHSA-N 0 0 222.288 0.595 10 0 BCAERN CCOc1ncccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110352901 323117054 /nfs/dbraw/zinc/11/70/54/323117054.db2.gz UYDIYZZULCCBEO-QMMMGPOBSA-N 0 0 249.270 0.555 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110357351 323117078 /nfs/dbraw/zinc/11/70/78/323117078.db2.gz NXLJPIFLAHQVIY-KXUCPTDWSA-N 0 0 224.304 0.627 10 0 BCAERN Cc1ccc(CN(C)C(=O)[C@@H]2CNC(=O)C2)o1 ZINC000110357662 323117118 /nfs/dbraw/zinc/11/71/18/323117118.db2.gz RPGDVFLUCLBRDK-VIFPVBQESA-N 0 0 236.271 0.683 10 0 BCAERN CO[C@]1(C(=O)NCCCF)CCOC1 ZINC000401875463 323128810 /nfs/dbraw/zinc/12/88/10/323128810.db2.gz YAMCYWUCSMOSEL-SECBINFHSA-N 0 0 205.229 0.268 10 0 BCAERN Cn1cnc(CNC[C@@H](O)C(C)(C)C)n1 ZINC000308785223 323178300 /nfs/dbraw/zinc/17/83/00/323178300.db2.gz ZWZJIFRUTDDVCX-MRVPVSSYSA-N 0 0 212.297 0.312 10 0 BCAERN CC(C)(C)[C@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000308830270 323179569 /nfs/dbraw/zinc/17/95/69/323179569.db2.gz SZFRAERPFFLCQS-DTWKUNHWSA-N 0 0 215.293 0.942 10 0 BCAERN CCn1ccnc1CNC[C@@H]1CN(C)CCO1 ZINC000113267241 323185038 /nfs/dbraw/zinc/18/50/38/323185038.db2.gz CPXKDCIJRUUTLD-LLVKDONJSA-N 0 0 238.335 0.323 10 0 BCAERN CCn1ccnc1CNC[C@H]1CN(C)CCO1 ZINC000113267244 323185058 /nfs/dbraw/zinc/18/50/58/323185058.db2.gz CPXKDCIJRUUTLD-NSHDSACASA-N 0 0 238.335 0.323 10 0 BCAERN CO[C@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1 ZINC000113370029 323188235 /nfs/dbraw/zinc/18/82/35/323188235.db2.gz LQIVXFBGONNVSM-YUMQZZPRSA-N 0 0 244.291 0.496 10 0 BCAERN CSCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398868988 323194267 /nfs/dbraw/zinc/19/42/67/323194267.db2.gz CVVDDNZYSWKWAM-GUBZILKMSA-N 0 0 229.345 0.969 10 0 BCAERN CCCOCC(=O)N1C[C@H](O)CC[C@H]1C ZINC000399240018 323201344 /nfs/dbraw/zinc/20/13/44/323201344.db2.gz MDWBPYPDMPYRPW-NXEZZACHSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)CC[C@H]2C)O1 ZINC000399256397 323202172 /nfs/dbraw/zinc/20/21/72/323202172.db2.gz RBKJUVFBFGUPGE-GWOFURMSSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@H]1CC[C@H](O)C[N@@H+]1CCc1cnn(C)c1 ZINC000399302438 323203381 /nfs/dbraw/zinc/20/33/81/323203381.db2.gz XSDUQBKGSKAHHK-JQWIXIFHSA-N 0 0 223.320 0.808 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H]1COC[C@H]1O ZINC000323050864 323526461 /nfs/dbraw/zinc/52/64/61/323526461.db2.gz IJSBWOWGWYOTKE-ZYUZMQFOSA-N 0 0 213.277 0.299 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H](N2CCCCC2)C1 ZINC000107214287 323942247 /nfs/dbraw/zinc/94/22/47/323942247.db2.gz JKQHMPFUDTULHQ-NXEZZACHSA-N 0 0 212.293 0.535 10 0 BCAERN COc1c(C[C@@H]2CCC(=O)N2)c(C)nn1C ZINC000166699361 323944774 /nfs/dbraw/zinc/94/47/74/323944774.db2.gz XJVPOSAVAHBUNH-QMMMGPOBSA-N 0 0 223.276 0.558 10 0 BCAERN COC(=O)C1(C[C@H]2CO2)CCOCC1 ZINC000388675128 323949956 /nfs/dbraw/zinc/94/99/56/323949956.db2.gz FFLBYVPXBRYPGE-QMMMGPOBSA-N 0 0 200.234 0.745 10 0 BCAERN C[C@@H]1CN[C@H](c2ccc(C=O)cc2)C(=O)N1 ZINC000536959555 323972201 /nfs/dbraw/zinc/97/22/01/323972201.db2.gz KHCBYRCXFMTEID-LDYMZIIASA-N 0 0 218.256 0.648 10 0 BCAERN CC1(C)CCC[C@@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000122298551 324040065 /nfs/dbraw/zinc/04/00/65/324040065.db2.gz ZUCGDZYDIPZHQL-IUCAKERBSA-N 0 0 224.304 0.817 10 0 BCAERN COc1cc(OC)nc(N[C@@H]2C[C@H]2CO)n1 ZINC000309841014 324115560 /nfs/dbraw/zinc/11/55/60/324115560.db2.gz DDRRANDYNNUNHH-NKWVEPMBSA-N 0 0 225.248 0.287 10 0 BCAERN Cc1ncccc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000529884304 324429174 /nfs/dbraw/zinc/42/91/74/324429174.db2.gz ZARQZRUZLDLSRK-JTQLQIEISA-N 0 0 233.271 0.142 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@@H]1CCCO ZINC000126227498 324689191 /nfs/dbraw/zinc/68/91/91/324689191.db2.gz UVUGYMMOEWWPSP-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCSCC[C@@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000127792716 324788089 /nfs/dbraw/zinc/78/80/89/324788089.db2.gz OYVTXXFMTJNEFY-BDAKNGLRSA-N 0 0 244.360 0.770 10 0 BCAERN CC[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000131482983 325155582 /nfs/dbraw/zinc/15/55/82/325155582.db2.gz GUSWYPDMBDEDIA-BDAKNGLRSA-N 0 0 210.277 0.381 10 0 BCAERN CCNC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000133203564 325276883 /nfs/dbraw/zinc/27/68/83/325276883.db2.gz CVCMPVUIHGLBCJ-DTORHVGOSA-N 0 0 200.282 0.232 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C1CCOCC1 ZINC000135916279 325432975 /nfs/dbraw/zinc/43/29/75/325432975.db2.gz IRGQBLGCQKZRBL-SCZZXKLOSA-N 0 0 240.303 0.054 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)O1 ZINC000245534906 325511475 /nfs/dbraw/zinc/51/14/75/325511475.db2.gz YTPNBXTUDUZQIH-NAKRPEOUSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H](O)CCN(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000246070230 325540295 /nfs/dbraw/zinc/54/02/95/325540295.db2.gz SBLCXWQQWXHJRE-GUBZILKMSA-N 0 0 215.293 0.783 10 0 BCAERN C[C@H](C[S@@](C)=O)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000248711128 325618191 /nfs/dbraw/zinc/61/81/91/325618191.db2.gz JHSFRKDVMXGYPT-DTKCRYMLSA-N 0 0 247.360 0.779 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1C(=O)NCC1CC(O)C1 ZINC000252668121 325689798 /nfs/dbraw/zinc/68/97/98/325689798.db2.gz SBTOAIZFUJOAHL-XFEXGPKLSA-N 0 0 241.331 0.933 10 0 BCAERN CCNC(=O)[C@H]1CCC[C@@H]1C(=O)NCC ZINC000154042564 326126811 /nfs/dbraw/zinc/12/68/11/326126811.db2.gz XNGCQTLICXKRSY-IUCAKERBSA-N 0 0 212.293 0.675 10 0 BCAERN Cc1ccc(NC(=O)[C@@H](C)NC(N)=O)cn1 ZINC000154533619 326149593 /nfs/dbraw/zinc/14/95/93/326149593.db2.gz HUKVYAPNFPSSHB-SSDOTTSWSA-N 0 0 222.248 0.385 10 0 BCAERN CCC[C@H](C(=O)NCCC[S@](C)=O)N(C)C ZINC000154715624 326161438 /nfs/dbraw/zinc/16/14/38/326161438.db2.gz XTGLCQDTYGQQII-QLJPJBMISA-N 0 0 248.392 0.602 10 0 BCAERN COc1cc(NC(=O)[C@H]2CC[C@H](C)O2)ncn1 ZINC000157965829 326301518 /nfs/dbraw/zinc/30/15/18/326301518.db2.gz BUKKRYGOVVGUEC-JGVFFNPUSA-N 0 0 237.259 0.991 10 0 BCAERN CC(C)[NH2+]CC(=O)N[C@H]1CCO[C@@H]1C ZINC000134551368 487986971 /nfs/dbraw/zinc/98/69/71/487986971.db2.gz GHVDXURZCRKZHB-BDAKNGLRSA-N 0 0 200.282 0.278 10 0 BCAERN C[C@H]1CN([C@@H]2CCC[C@H]2O)C[C@H](C)S1(=O)=O ZINC000400820404 487991206 /nfs/dbraw/zinc/99/12/06/487991206.db2.gz CLNVRLAIERKZNW-UKKRHICBSA-N 0 0 247.360 0.407 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2CNC(=O)C2)o1 ZINC000134918729 488005505 /nfs/dbraw/zinc/00/55/05/488005505.db2.gz QRKWGHZGGZPYEU-MRVPVSSYSA-N 0 0 222.244 0.340 10 0 BCAERN OC[C@H]1COCCN1CCc1ccccc1 ZINC000159267726 488018009 /nfs/dbraw/zinc/01/80/09/488018009.db2.gz DTGCJRAYQIXPPB-ZDUSSCGKSA-N 0 0 221.300 0.922 10 0 BCAERN COC(=O)C1CC(CS(C)(=O)=O)C1 ZINC000584600222 488018292 /nfs/dbraw/zinc/01/82/92/488018292.db2.gz COAAUHUKDQAPNW-UHFFFAOYSA-N 0 0 206.263 0.230 10 0 BCAERN CCn1ccnc1CN1CCOC[C@H]1CO ZINC000159301983 488020817 /nfs/dbraw/zinc/02/08/17/488020817.db2.gz OBESXDKYJUCSNX-SNVBAGLBSA-N 0 0 225.292 0.096 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)c1ccccn1 ZINC000074884929 488023697 /nfs/dbraw/zinc/02/36/97/488023697.db2.gz AOMCWWGWMCSFAB-NSHDSACASA-N 0 0 249.314 0.484 10 0 BCAERN Cc1ccnc(NC[C@@H]2COCC[NH2+]2)c1 ZINC000235935960 488032067 /nfs/dbraw/zinc/03/20/67/488032067.db2.gz OEGRBFSNUVTENX-SNVBAGLBSA-N 0 0 207.277 0.790 10 0 BCAERN Cc1cnc(N)nc1N1C[C@H]2CCC[C@@]2(CO)C1 ZINC000091665779 488057917 /nfs/dbraw/zinc/05/79/17/488057917.db2.gz DLZMWVNZKFEYKX-MFKMUULPSA-N 0 0 248.330 0.966 10 0 BCAERN Cc1ccc(N2C[C@H](C)C[C@@H](O)C2)nn1 ZINC000401744992 488061003 /nfs/dbraw/zinc/06/10/03/488061003.db2.gz MZHPKGFCMIGEOF-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN Cc1ccc(CCNC(=O)[C@@H]2COCCN2)cn1 ZINC000166648604 488065024 /nfs/dbraw/zinc/06/50/24/488065024.db2.gz NCYFIUDVMQDFKJ-LBPRGKRZSA-N 0 0 249.314 0.037 10 0 BCAERN O[C@@H]1CCC[C@@H](CN2CCn3cnnc3C2)C1 ZINC000310161702 488070175 /nfs/dbraw/zinc/07/01/75/488070175.db2.gz RIEWZLPGYHWNON-GHMZBOCLSA-N 0 0 236.319 0.645 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000310206564 488079038 /nfs/dbraw/zinc/07/90/38/488079038.db2.gz IWROQROKIODLDS-UWVGGRQHSA-N 0 0 237.303 0.999 10 0 BCAERN CN1CCC[C@H]1C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000257706587 488085228 /nfs/dbraw/zinc/08/52/28/488085228.db2.gz ZYCJDNALMMEEQF-UWVGGRQHSA-N 0 0 244.360 0.583 10 0 BCAERN CC(C)(O)C(=O)N1CC(n2cccn2)C1 ZINC000683179086 488123645 /nfs/dbraw/zinc/12/36/45/488123645.db2.gz CHZHMMSSXIIUSZ-UHFFFAOYSA-N 0 0 209.249 0.037 10 0 BCAERN COc1ncccc1CN1CCOC[C@@H]1CO ZINC000168901840 487550988 /nfs/dbraw/zinc/55/09/88/487550988.db2.gz DNIMDWQPVOJMPY-NSHDSACASA-N 0 0 238.287 0.283 10 0 BCAERN O=C(CCn1ccnn1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673906564 487475996 /nfs/dbraw/zinc/47/59/96/487475996.db2.gz RIUASARFJBVBTB-NXEZZACHSA-N 0 0 238.291 0.088 10 0 BCAERN CCC[C@H](NC(=O)C[C@@H]1CCC[C@H]1[NH3+])C(=O)[O-] ZINC000405356620 487482081 /nfs/dbraw/zinc/48/20/81/487482081.db2.gz YNJNGMNPAJRFCB-AEJSXWLSSA-N 0 0 242.319 0.873 10 0 BCAERN Cn1ccc(CC(=O)NC[C@H](O)C(C)(C)C)n1 ZINC000679895980 487482654 /nfs/dbraw/zinc/48/26/54/487482654.db2.gz ROXQTMMTHRWTML-JTQLQIEISA-N 0 0 239.319 0.486 10 0 BCAERN CCC[C@H](NC(=O)[C@@H](C(C)C)[C@H](C)[NH3+])C(=O)[O-] ZINC000399468669 487485672 /nfs/dbraw/zinc/48/56/72/487485672.db2.gz YAFOIRGYELFKAW-GUBZILKMSA-N 0 0 244.335 0.975 10 0 BCAERN CCc1noc(CN[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000685045511 487496591 /nfs/dbraw/zinc/49/65/91/487496591.db2.gz XATWKBWESKBVOE-YUMQZZPRSA-N 0 0 238.291 0.389 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000232009191 487498064 /nfs/dbraw/zinc/49/80/64/487498064.db2.gz MBJOJQZVWIXLST-AEJSXWLSSA-N 0 0 242.319 0.731 10 0 BCAERN CC(C)n1ccnc1CN1C[C@H](CO)[C@H](O)C1 ZINC000668235639 487512933 /nfs/dbraw/zinc/51/29/33/487512933.db2.gz PWMOHXHGIMFHGU-GHMZBOCLSA-N 0 0 239.319 0.249 10 0 BCAERN CC(C)OCCS(=O)(=O)NCc1cn[nH]c1 ZINC000086559634 487518414 /nfs/dbraw/zinc/51/84/14/487518414.db2.gz PVSJNCBWNUWDSB-UHFFFAOYSA-N 0 0 247.320 0.254 10 0 BCAERN CC(C)C[C@@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054071303 488207299 /nfs/dbraw/zinc/20/72/99/488207299.db2.gz WLCCRLCAGLWSKI-JGVFFNPUSA-N 0 0 216.281 0.291 10 0 BCAERN C[C@@H]1CN(c2cc[nH+]cc2C(N)=O)C[C@H]1C(=O)[O-] ZINC000399000965 488226097 /nfs/dbraw/zinc/22/60/97/488226097.db2.gz SOXHIPLCVBFNKQ-VXNVDRBHSA-N 0 0 249.270 0.337 10 0 BCAERN CC(C)NS(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000679281959 488329000 /nfs/dbraw/zinc/32/90/00/488329000.db2.gz HECGWFKCDSYQCV-IUCAKERBSA-N 0 0 236.337 0.122 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ncccc1O ZINC000679370245 488347930 /nfs/dbraw/zinc/34/79/30/488347930.db2.gz OQDFUHUKGGLABV-DTWKUNHWSA-N 0 0 236.271 0.821 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC(C)(C)CO)O1 ZINC000119892936 490053582 /nfs/dbraw/zinc/05/35/82/490053582.db2.gz LKKYCDNOSLQNAO-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)N1CC(O)C1)CC2 ZINC000220620349 490063594 /nfs/dbraw/zinc/06/35/94/490063594.db2.gz CVSMCKILKGFMID-MRVPVSSYSA-N 0 0 235.287 0.026 10 0 BCAERN CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361690 490105355 /nfs/dbraw/zinc/10/53/55/490105355.db2.gz BNXQGVIMQVNYIB-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCSCC1 ZINC000110360485 490105376 /nfs/dbraw/zinc/10/53/76/490105376.db2.gz GZYPFWMIYMPXKE-MRVPVSSYSA-N 0 0 228.317 0.088 10 0 BCAERN CC(C)(C)OC(=O)COC[C@H]1OCCC[C@@H]1O ZINC000584658713 490179475 /nfs/dbraw/zinc/17/94/75/490179475.db2.gz IYNMMSASFQPJJT-VHSXEESVSA-N 0 0 246.303 0.885 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1[C@H](O)CCC[C@@H]1O ZINC000584645301 490182627 /nfs/dbraw/zinc/18/26/27/490182627.db2.gz AYEZQBOXXZZUJP-AYMMMOKOSA-N 0 0 231.292 0.785 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CC[NH2+][C@H]1CC)C(=O)[O-] ZINC000650781610 490539131 /nfs/dbraw/zinc/53/91/31/490539131.db2.gz HMJJQGVNIIVZRY-GUBZILKMSA-N 0 0 242.319 0.744 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)NC[C@H](C)O)CC2 ZINC000220581869 490618159 /nfs/dbraw/zinc/61/81/59/490618159.db2.gz BUKUWPKVXXGKSA-IONNQARKSA-N 0 0 237.303 0.320 10 0 BCAERN CC(C)(O)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000606276013 491119285 /nfs/dbraw/zinc/11/92/85/491119285.db2.gz XEPDHAMRLKKHHU-HTQZYQBOSA-N 0 0 201.266 0.177 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(CCCO)C2CC2)O1 ZINC000404251507 491123354 /nfs/dbraw/zinc/12/33/54/491123354.db2.gz NCFOFDHVXBYACI-ONGXEEELSA-N 0 0 227.304 0.927 10 0 BCAERN Cc1nocc1C(=O)N1CC[C@@H](CCO)C1 ZINC000402708214 491132140 /nfs/dbraw/zinc/13/21/40/491132140.db2.gz GZXLZUZKLYVVQY-VIFPVBQESA-N 0 0 224.260 0.828 10 0 BCAERN COCc1noc([C@@H](C)N[C@H](C)COC)n1 ZINC000309668532 491154202 /nfs/dbraw/zinc/15/42/02/491154202.db2.gz VCSXHNVJFXRLCH-HTQZYQBOSA-N 0 0 229.280 0.902 10 0 BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])[C@@H](C)CC)C(=O)[O-] ZINC000069485892 574048904 /nfs/dbraw/zinc/04/89/04/574048904.db2.gz BCVIOZZGJNOEQS-SGIHWFKDSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN COC(=O)c1nnn2c1NCC[C@H]2C(F)F ZINC000234628296 582468377 /nfs/dbraw/zinc/46/83/77/582468377.db2.gz XFSRZALDMKKDHZ-BYPYZUCNSA-N 0 0 232.190 0.687 10 0 BCAERN CC[C@@H](N)c1nc(N(C)CCOC)no1 ZINC000757126912 582501730 /nfs/dbraw/zinc/50/17/30/582501730.db2.gz WRJVOQMESHXMOC-SSDOTTSWSA-N 0 0 214.269 0.562 10 0 BCAERN CC[C@@H](C)Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000757131276 582505800 /nfs/dbraw/zinc/50/58/00/582505800.db2.gz HANCUXAVRGPVSU-SCZZXKLOSA-N 0 0 225.292 0.884 10 0 BCAERN Cc1ccc(N2CC[C@@H]2C(N)=O)c(N)c1 ZINC000757143916 582524763 /nfs/dbraw/zinc/52/47/63/582524763.db2.gz HVCIGQOSNKXADA-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN C[C@@H]1CC(C)(C)O[C@]2(CCS(=O)(=O)C2)N1 ZINC000757146067 582529247 /nfs/dbraw/zinc/52/92/47/582529247.db2.gz JLLDNZJRDQOBEZ-SCZZXKLOSA-N 0 0 233.333 0.678 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(Cl)ccn1 ZINC000757145588 582528774 /nfs/dbraw/zinc/52/87/74/582528774.db2.gz NYYJAFYVYCTYMJ-SSDOTTSWSA-N 0 0 211.652 0.799 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccccc1CO ZINC000757148003 582531854 /nfs/dbraw/zinc/53/18/54/582531854.db2.gz VJNVHNHZQFKJET-SNVBAGLBSA-N 0 0 206.245 0.243 10 0 BCAERN C[C@H]1O[C@@]2(CCS(=O)(=O)C2)NCC1(C)C ZINC000757148349 582532557 /nfs/dbraw/zinc/53/25/57/582532557.db2.gz NDSHFBNHGBSNMV-PSASIEDQSA-N 0 0 233.333 0.536 10 0 BCAERN Cc1ccc(N2CC[C@H]2C(N)=O)cc1N ZINC000757148956 582532857 /nfs/dbraw/zinc/53/28/57/582532857.db2.gz UPTJGQYMGOZHKG-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cc(Cl)ccn1 ZINC000757156343 582539776 /nfs/dbraw/zinc/53/97/76/582539776.db2.gz KBOUZSUCDNXXRB-SECBINFHSA-N 0 0 225.679 0.795 10 0 BCAERN Cc1c(N)c(=O)n(-c2ccc(O)cc2)n1C ZINC000757170446 582550606 /nfs/dbraw/zinc/55/06/06/582550606.db2.gz FWGGNJUXIGKXEC-UHFFFAOYSA-N 0 0 219.244 0.772 10 0 BCAERN Cc1cc(=O)n(C[C@H](O)C(C)C)cc1N ZINC000300830593 582592520 /nfs/dbraw/zinc/59/25/20/582592520.db2.gz CJKGHEXCAZXFNI-JTQLQIEISA-N 0 0 210.277 0.756 10 0 BCAERN C[NH2+][C@](Cn1cccn1)(C(=O)[O-])C1CC1 ZINC000068943123 582594040 /nfs/dbraw/zinc/59/40/40/582594040.db2.gz ZOAPJJZSNAIZMD-JTQLQIEISA-N 0 0 209.249 0.336 10 0 BCAERN Nc1ccn(C[C@H]2CCCCNC2=O)n1 ZINC000721031270 582633893 /nfs/dbraw/zinc/63/38/93/582633893.db2.gz FYCFNFGLGBKYOC-MRVPVSSYSA-N 0 0 208.265 0.382 10 0 BCAERN Nc1cccn(COCC(F)(F)F)c1=O ZINC000236353993 582653685 /nfs/dbraw/zinc/65/36/85/582653685.db2.gz WKWUENHVQOUAHS-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN Cn1cc(CC[C@@H](O)c2cn[nH]c2)cn1 ZINC000379772701 582683246 /nfs/dbraw/zinc/68/32/46/582683246.db2.gz BEUKOXXTRPEEDY-SNVBAGLBSA-N 0 0 206.249 0.809 10 0 BCAERN COc1c(C)n2nc(C)c(C)c2[nH]c1=O ZINC000379781264 582683452 /nfs/dbraw/zinc/68/34/52/582683452.db2.gz GBRNBKPUKIQHAG-UHFFFAOYSA-N 0 0 207.233 0.956 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@H](O)c1ccccn1 ZINC000536961318 517386524 /nfs/dbraw/zinc/38/65/24/517386524.db2.gz XEIRTYBZMYPEFN-NXEZZACHSA-N 0 0 238.287 0.784 10 0 BCAERN COCC(COC)n1cc(Cl)c(N)n1 ZINC000384813252 582754269 /nfs/dbraw/zinc/75/42/69/582754269.db2.gz AJPQBPCRMGCTCZ-UHFFFAOYSA-N 0 0 219.672 0.783 10 0 BCAERN CSc1cncc(NCc2ncnn2C)n1 ZINC000132509591 518175765 /nfs/dbraw/zinc/17/57/65/518175765.db2.gz RKFDXGPEAPNJPC-UHFFFAOYSA-N 0 0 236.304 0.939 10 0 BCAERN CC(C)n1cc(C(=O)[O-])c(=O)c2c1C[NH2+]C2 ZINC000072221115 519946348 /nfs/dbraw/zinc/94/63/48/519946348.db2.gz MCXSTQZLNCINRO-UHFFFAOYSA-N 0 0 222.244 0.731 10 0 BCAERN CCC(=O)N1CCc2n[nH]c(=O)cc2C1 ZINC000229018833 521160790 /nfs/dbraw/zinc/16/07/90/521160790.db2.gz KZTCDJDGUZBPHU-UHFFFAOYSA-N 0 0 207.233 0.065 10 0 BCAERN Cc1cnc(N2C[C@H](O)C[C@H](C)C2)nc1 ZINC000401744011 534568059 /nfs/dbraw/zinc/56/80/59/534568059.db2.gz MNECILCISSUYEU-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN COC(=O)[C@@H]1C[C@H](O)c2cc(F)cc(N)c2O1 ZINC000057347256 523790665 /nfs/dbraw/zinc/79/06/65/523790665.db2.gz HPPQUFAYJKCBIJ-IUCAKERBSA-N 0 0 241.218 0.765 10 0 BCAERN CCc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013563 524071698 /nfs/dbraw/zinc/07/16/98/524071698.db2.gz VWVSXGJJDCBNMQ-NXEZZACHSA-N 0 0 244.254 0.830 10 0 BCAERN Cc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013225 524569658 /nfs/dbraw/zinc/56/96/58/524569658.db2.gz ZUFBFCDLEGSKPC-IUCAKERBSA-N 0 0 230.227 0.576 10 0 BCAERN CC(C)[NH2+][C@](C)(Cn1cccn1)C(=O)[O-] ZINC000045435318 582878894 /nfs/dbraw/zinc/87/88/94/582878894.db2.gz AKRYEOREDFPLPK-SNVBAGLBSA-N 0 0 211.265 0.724 10 0 BCAERN CCC[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436762 582879028 /nfs/dbraw/zinc/87/90/28/582879028.db2.gz MKKFQDQXGBTQNI-MRVPVSSYSA-N 0 0 231.683 0.989 10 0 BCAERN CC[NH2+][C@](C)(CCn1cncn1)C(=O)[O-] ZINC000045435849 582879144 /nfs/dbraw/zinc/87/91/44/582879144.db2.gz NMTFZGRIXNZBOC-SECBINFHSA-N 0 0 212.253 0.121 10 0 BCAERN C[C@@]([NH3+])(CCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436694 582879444 /nfs/dbraw/zinc/87/94/44/582879444.db2.gz YDRNTXZNCKFKKO-MRVPVSSYSA-N 0 0 217.656 0.729 10 0 BCAERN Cc1nccn1C[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000045432774 582879542 /nfs/dbraw/zinc/87/95/42/582879542.db2.gz ZNHLNVUDQGGBGM-VIFPVBQESA-N 0 0 209.249 0.397 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1cc(Cl)cn1 ZINC000045436831 582880098 /nfs/dbraw/zinc/88/00/98/582880098.db2.gz QQHBBRSDNNEBHZ-VIFPVBQESA-N 0 0 231.683 0.817 10 0 BCAERN CCc1nccn1C[C@@](C)([NH2+]C)C(=O)[O-] ZINC000045460735 582880265 /nfs/dbraw/zinc/88/02/65/582880265.db2.gz GHZDUKGMYOHCFZ-SNVBAGLBSA-N 0 0 211.265 0.508 10 0 BCAERN CCN[C@@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436794 582879967 /nfs/dbraw/zinc/87/99/67/582879967.db2.gz IFNRQMYMODBBDN-QMMMGPOBSA-N 0 0 231.683 0.688 10 0 BCAERN COc1ncccc1[C@H](O)c1cn[nH]c1 ZINC000389699679 582881312 /nfs/dbraw/zinc/88/13/12/582881312.db2.gz JPDOKAIYTJDPCR-SECBINFHSA-N 0 0 205.217 0.895 10 0 BCAERN Cc1ccc(N)cc1S(=O)(=O)NCCCO ZINC000011737135 524913165 /nfs/dbraw/zinc/91/31/65/524913165.db2.gz NNULWEGIMMGUOC-UHFFFAOYSA-N 0 0 244.316 0.238 10 0 BCAERN Cc1ccc(-n2ccnc(NN)c2=O)cc1 ZINC000229013236 525915531 /nfs/dbraw/zinc/91/55/31/525915531.db2.gz LIONQZKUIMXCIQ-UHFFFAOYSA-N 0 0 216.244 0.827 10 0 BCAERN CC(C)O[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000335383072 534900159 /nfs/dbraw/zinc/90/01/59/534900159.db2.gz YZOGAJOQQFSXDY-NXEZZACHSA-N 0 0 240.303 0.148 10 0 BCAERN CC1(C)C[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000228728048 534903094 /nfs/dbraw/zinc/90/30/94/534903094.db2.gz WCOLTECWTGMYFT-BDAKNGLRSA-N 0 0 213.277 0.252 10 0 BCAERN O=C([O-])[C@H]1CNC(c2ccccc2)=[NH+]C1 ZINC000389387762 526286981 /nfs/dbraw/zinc/28/69/81/526286981.db2.gz QIUYMSWVNBLRAK-UHFFFAOYSA-N 0 0 204.229 0.737 10 0 BCAERN O=C(C1CCC1)N1CCc2n[nH]c(=O)cc2C1 ZINC000229018843 526294157 /nfs/dbraw/zinc/29/41/57/526294157.db2.gz YVKUUEVGXOVTGV-UHFFFAOYSA-N 0 0 233.271 0.455 10 0 BCAERN Cc1noc(NCCN2CCOCC2)n1 ZINC000057353897 526641512 /nfs/dbraw/zinc/64/15/12/526641512.db2.gz YZFZWORHTLDXBD-UHFFFAOYSA-N 0 0 212.253 0.122 10 0 BCAERN NCc1nc([C@@H](N)c2cc(F)ccc2F)no1 ZINC000095532988 527265772 /nfs/dbraw/zinc/26/57/72/527265772.db2.gz KBXKIOACOGGLQB-VIFPVBQESA-N 0 0 240.213 0.855 10 0 BCAERN NCc1nc([C@@H](N)c2ccc(F)cc2F)no1 ZINC000095532973 527266455 /nfs/dbraw/zinc/26/64/55/527266455.db2.gz ZOADVSCGDJQKLS-VIFPVBQESA-N 0 0 240.213 0.855 10 0 BCAERN O=c1[nH]cccc1S(=O)(=O)NCC1CC1 ZINC000229008659 527445630 /nfs/dbraw/zinc/44/56/30/527445630.db2.gz MIPMMIFKQJBXCT-UHFFFAOYSA-N 0 0 228.273 0.063 10 0 BCAERN O=c1[nH]ccn1-c1ccc2c(c1)OCCO2 ZINC000229014316 527446724 /nfs/dbraw/zinc/44/67/24/527446724.db2.gz AJPPFDCFSYJENO-UHFFFAOYSA-N 0 0 218.212 0.937 10 0 BCAERN O=c1cc(O)[nH]c(=S)n1C[C@@H]1CCCO1 ZINC000095096529 527483927 /nfs/dbraw/zinc/48/39/27/527483927.db2.gz CFNNHDIZXLMIFZ-LURJTMIESA-N 0 0 228.273 0.790 10 0 BCAERN C/C=C/C=C\C(=O)N1CC(NC(=O)COC)C1 ZINC000492712911 527592880 /nfs/dbraw/zinc/59/28/80/527592880.db2.gz GZYCXCDECMAOGD-ICWBMWKASA-N 0 0 238.287 0.092 10 0 BCAERN CCC[N@@H+]1[C@@H](CC(=O)[O-])CC[C@H]1NC(N)=O ZINC000504677388 528328665 /nfs/dbraw/zinc/32/86/65/528328665.db2.gz QETUOKMLBVTOJA-SFYZADRCSA-N 0 0 229.280 0.330 10 0 BCAERN CCCCCC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091784095 534960172 /nfs/dbraw/zinc/96/01/72/534960172.db2.gz AZWIKBZLTNBXQK-SECBINFHSA-N 0 0 228.292 0.279 10 0 BCAERN CC(C)CN(C)C(=O)[C@@H]1COCCN1 ZINC000083872323 535022262 /nfs/dbraw/zinc/02/22/62/535022262.db2.gz ZGROUPJLCJVNMN-VIFPVBQESA-N 0 0 200.282 0.089 10 0 BCAERN CC(C)N(C)S(=O)(=O)N[C@@H](C)[C@H](C)CO ZINC000252697265 535024172 /nfs/dbraw/zinc/02/41/72/535024172.db2.gz GIYYNIBPBCZSOW-BDAKNGLRSA-N 0 0 238.353 0.178 10 0 BCAERN CCCNC(=O)CN1C(=O)CNc2ccccc21 ZINC000057927461 535067908 /nfs/dbraw/zinc/06/79/08/535067908.db2.gz KDBZTINOOFLHGM-UHFFFAOYSA-N 0 0 247.298 0.971 10 0 BCAERN CCN1C=NS(=O)(=O)c2ncccc21 ZINC000013555667 535439211 /nfs/dbraw/zinc/43/92/11/535439211.db2.gz AJIAMYKJQNPURU-UHFFFAOYSA-N 0 0 211.246 0.639 10 0 BCAERN CCOCCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077762719 535618842 /nfs/dbraw/zinc/61/88/42/535618842.db2.gz UVLIZRGSKCLKLE-QWRGUYRKSA-N 0 0 244.335 0.873 10 0 BCAERN CC[C@H]1CCCN1Cc1noc(CN)n1 ZINC000261538033 536070779 /nfs/dbraw/zinc/07/07/79/536070779.db2.gz XFBCKWXQTKVAHZ-QMMMGPOBSA-N 0 0 210.281 0.903 10 0 BCAERN CN1C(=O)COc2cc(-n3cnnc3)ccc21 ZINC000065490102 536314800 /nfs/dbraw/zinc/31/48/00/536314800.db2.gz TXAHZUXIPDWBCL-UHFFFAOYSA-N 0 0 230.227 0.623 10 0 BCAERN CN1CCN(c2ncc3c(n2)CCC3=O)CC1 ZINC000049474112 536426875 /nfs/dbraw/zinc/42/68/75/536426875.db2.gz LESIAWOLEYHGRP-UHFFFAOYSA-N 0 0 232.287 0.357 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C[C@@H]2C=CCC2)C1 ZINC000250422679 536434751 /nfs/dbraw/zinc/43/47/51/536434751.db2.gz DKMUOVWLDOVEFK-NEPJUHHUSA-N 0 0 238.331 0.790 10 0 BCAERN COC[C@H]1CCN(C(=O)N2CC[C@H](O)C2)C1 ZINC000335253317 536539709 /nfs/dbraw/zinc/53/97/09/536539709.db2.gz NQWFMKFMXJNGOJ-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN CO[C@@]1(C(=O)NC2CCSCC2)CCOC1 ZINC000336072473 536827542 /nfs/dbraw/zinc/82/75/42/536827542.db2.gz CCYATNYOTGUQMC-NSHDSACASA-N 0 0 245.344 0.804 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000246084554 536830376 /nfs/dbraw/zinc/83/03/76/536830376.db2.gz FFIBYGVGQCBCNK-LPEHRKFASA-N 0 0 215.293 0.953 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCO[C@H](C)C1 ZINC000171471288 536863225 /nfs/dbraw/zinc/86/32/25/536863225.db2.gz HTVHSQZKICNUIZ-NXEZZACHSA-N 0 0 215.293 0.906 10 0 BCAERN COc1nn(C)cc1N[C@@H](C)CC(N)=O ZINC000309079440 536911198 /nfs/dbraw/zinc/91/11/98/536911198.db2.gz NUYPXHVNZIAGJG-LURJTMIESA-N 0 0 212.253 0.105 10 0 BCAERN COc1cccc(N2CCNC(=O)N2)n1 ZINC000013759101 537125672 /nfs/dbraw/zinc/12/56/72/537125672.db2.gz SISRPFZMUSZKMJ-UHFFFAOYSA-N 0 0 208.221 0.124 10 0 BCAERN COC(=O)C1(C(=O)[O-])CC[NH+](CC2CC2)CC1 ZINC000725245654 538002779 /nfs/dbraw/zinc/00/27/79/538002779.db2.gz WZEUJZGPTDNGGF-UHFFFAOYSA-N 0 0 241.287 0.736 10 0 BCAERN Cn1nccc1-c1nc2cnccn2c1CO ZINC000725257047 538059779 /nfs/dbraw/zinc/05/97/79/538059779.db2.gz FZTGFCSUSYTFRY-UHFFFAOYSA-N 0 0 229.243 0.622 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C1CCC1 ZINC000725257057 538059925 /nfs/dbraw/zinc/05/99/25/538059925.db2.gz GCHCVHTYYMTWOY-UHFFFAOYSA-N 0 0 218.264 0.986 10 0 BCAERN CN(C)c1nc(Cn2ncc(N)n2)cs1 ZINC000725250915 538027814 /nfs/dbraw/zinc/02/78/14/538027814.db2.gz TYLIFMIVECZZIS-UHFFFAOYSA-N 0 0 224.293 0.431 10 0 BCAERN Cn1nccc1-c1c(N)nnn1Cc1ccco1 ZINC000725257203 538061443 /nfs/dbraw/zinc/06/14/43/538061443.db2.gz IVASKDCOFBXAIS-UHFFFAOYSA-N 0 0 244.258 0.902 10 0 BCAERN CC(F)(F)Cn1cc(N)c(C(N)=O)n1 ZINC000704718859 582949996 /nfs/dbraw/zinc/94/99/96/582949996.db2.gz MLAGJPQAIJWHSI-UHFFFAOYSA-N 0 0 204.180 0.219 10 0 BCAERN O=Cc1ccc(N2CCOC[C@H](O)C2)o1 ZINC000307347460 566278727 /nfs/dbraw/zinc/27/87/27/566278727.db2.gz QBUVTXYMBHMOGP-MRVPVSSYSA-N 0 0 211.217 0.290 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H]1C[C@@H]2C[C@H](C(=O)[O-])C[C@@H]12 ZINC000725263388 566308545 /nfs/dbraw/zinc/30/85/45/566308545.db2.gz XRTBISMGDSCUAW-AXTSPUMRSA-N 0 0 240.303 0.164 10 0 BCAERN CNOC1(CC(=O)[O-])CC[NH+](C)CC1 ZINC000675054150 566416587 /nfs/dbraw/zinc/41/65/87/566416587.db2.gz LYPXGOMUPSMGTL-UHFFFAOYSA-N 0 0 202.254 0.077 10 0 BCAERN CO[C@H]1CC(=O)CC[C@@H](C)OC(=O)C[C@@H]1O ZINC000039111211 560081988 /nfs/dbraw/zinc/08/19/88/560081988.db2.gz RKWVKFFFOYCNSI-JEZHCXPESA-N 0 0 230.260 0.437 10 0 biogenic,in-vitro BCAERN C=Cc1cncc2c1[C@@H](CO)COC2=O ZINC000000899633 560179442 /nfs/dbraw/zinc/17/94/42/560179442.db2.gz PGWRAJMYNMYBFM-QMMMGPOBSA-N 0 0 205.213 0.971 10 0 biogenic,in-vitro BCAERN [NH3+][C@@H](CCCCCC(=O)[C@H]1CO1)C(=O)[O-] ZINC000001532438 560181831 /nfs/dbraw/zinc/18/18/31/560181831.db2.gz PFDHVDFPTKSEKN-IONNQARKSA-N 0 0 215.249 0.317 10 0 in-vitro BCAERN CNC(=S)NCCOCc1c[nH]cn1 ZINC000005833916 560203417 /nfs/dbraw/zinc/20/34/17/560203417.db2.gz QQUBTDIFERAUKW-UHFFFAOYSA-N 0 0 214.294 0.020 10 0 in-vitro BCAERN Nc1nn(CC[C@H]2CCNC2=O)cc1Cl ZINC000395875262 583071316 /nfs/dbraw/zinc/07/13/16/583071316.db2.gz GTOXICZDDYZQIY-ZCFIWIBFSA-N 0 0 228.683 0.475 10 0 BCAERN CSCC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000002522496 571683294 /nfs/dbraw/zinc/68/32/94/571683294.db2.gz MTWJTFBVRDGROD-SFYZADRCSA-N 0 0 246.332 0.061 10 0 endogenous,in-man BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040486986 574414799 /nfs/dbraw/zinc/41/47/99/574414799.db2.gz BBIXOODYWPFNDT-HRDYMLBCSA-N 0 0 228.292 0.435 10 0 endogenous,in-vitro BCAERN O=C(N[C@H]1CCCNC1=O)OCC(F)(F)F ZINC000112019338 588780645 /nfs/dbraw/zinc/78/06/45/588780645.db2.gz LPXIEUOMFMCWQS-YFKPBYRVSA-N 0 0 240.181 0.554 10 0 BCAERN COC(=O)[C@]1(Cl)OC12CC(OC)C2 ZINC000234680903 582482656 /nfs/dbraw/zinc/48/26/56/582482656.db2.gz CVGYTPUYAFRANY-PSZVVPIUSA-N 0 0 206.625 0.672 10 0 BCAERN CCC1=NC2=NC(=O)C(C)(C)C(=O)N2N1 ZINC000711958555 582458159 /nfs/dbraw/zinc/45/81/59/582458159.db2.gz SPMJZNSBDIHMAW-UHFFFAOYSA-N 0 0 208.221 0.064 10 0 BCAERN CCOCCCNCC(F)(F)C(N)=O ZINC000757121533 582496828 /nfs/dbraw/zinc/49/68/28/582496828.db2.gz KBCQVBBEHVQAFA-UHFFFAOYSA-N 0 0 210.224 0.123 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCC[C@H](OC)C2 ZINC000300214290 582497113 /nfs/dbraw/zinc/49/71/13/582497113.db2.gz OQCWUKFUDOUDPJ-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1c1noc([C@@H](N)CO)n1 ZINC000757122860 582497706 /nfs/dbraw/zinc/49/77/06/582497706.db2.gz YZVZOQRXBDZZHE-YIZRAAEISA-N 0 0 240.307 0.829 10 0 BCAERN N[C@@H](CO)c1nc(N2Cc3ccccc3C2)no1 ZINC000757122504 582497815 /nfs/dbraw/zinc/49/78/15/582497815.db2.gz DOFWTQAKYBFNBH-JTQLQIEISA-N 0 0 246.270 0.582 10 0 BCAERN COCC[C@@H](O)c1ncc(C(=O)OC)s1 ZINC000757123405 582498509 /nfs/dbraw/zinc/49/85/09/582498509.db2.gz IUXTYGQEEAWUCN-ZCFIWIBFSA-N 0 0 231.273 1.000 10 0 BCAERN COC(=O)c1cnc([C@H](O)[C@@H](C)OC)s1 ZINC000757129271 582504531 /nfs/dbraw/zinc/50/45/31/582504531.db2.gz MPFQLFOOCFCYQW-IYSWYEEDSA-N 0 0 231.273 0.998 10 0 BCAERN CC(C)Cn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000757132928 582508138 /nfs/dbraw/zinc/50/81/38/582508138.db2.gz YTVJRVHQFREMLA-SECBINFHSA-N 0 0 211.265 0.494 10 0 BCAERN COCCn1nnc(Br)c1CO ZINC000757137086 582516359 /nfs/dbraw/zinc/51/63/59/582516359.db2.gz JBVPMHXDJBVRBE-UHFFFAOYSA-N 0 0 236.069 0.179 10 0 BCAERN O=C([O-])[C@H]1[NH2+]CC2(CC2)C2(CCOCC2)O1 ZINC000757145355 582527486 /nfs/dbraw/zinc/52/74/86/582527486.db2.gz OONRTUSOULHQIU-QMMMGPOBSA-N 0 0 227.260 0.346 10 0 BCAERN CC1(C)CNC2(COC2)O[C@@]12CCOC2 ZINC000757145973 582529008 /nfs/dbraw/zinc/52/90/08/582529008.db2.gz PROBLGJMDJEHPS-SNVBAGLBSA-N 0 0 213.277 0.518 10 0 BCAERN C[C@@H]([NH3+])CS(=O)(=O)N1CCC(C)(C)CC1 ZINC000757153685 582538338 /nfs/dbraw/zinc/53/83/38/582538338.db2.gz QAVHAUNCIKJFAU-SECBINFHSA-N 0 0 234.365 0.785 10 0 BCAERN CCc1nc(N2CC[C@H]2C[NH3+])cc(=O)[nH]1 ZINC000757153884 582538376 /nfs/dbraw/zinc/53/83/76/582538376.db2.gz WAEUHUDDHDUNLH-ZETCQYMHSA-N 0 0 208.265 0.282 10 0 BCAERN Cc1ccoc1CSCC(=O)NCCO ZINC000757165027 582546371 /nfs/dbraw/zinc/54/63/71/582546371.db2.gz DLBZJEAHLWEOKD-UHFFFAOYSA-N 0 0 229.301 0.930 10 0 BCAERN COC(=O)c1c[nH]nc1-c1ncccn1 ZINC000757170445 582550945 /nfs/dbraw/zinc/55/09/45/582550945.db2.gz FUISXNDBLQYYBR-UHFFFAOYSA-N 0 0 204.189 0.653 10 0 BCAERN CCOC(=O)[C@@H]1C[C@@](OC)(C(F)(F)F)CN1 ZINC000757171510 582551477 /nfs/dbraw/zinc/55/14/77/582551477.db2.gz RVCQLKIFSLWLOH-XPUUQOCRSA-N 0 0 241.209 0.859 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1CCSC1 ZINC000757188526 582555998 /nfs/dbraw/zinc/55/59/98/582555998.db2.gz FYEHFLHZWQSAHZ-GJMOJQLCSA-N 0 0 201.291 0.660 10 0 BCAERN COC(=O)c1nc(N)sc1-c1ncc[nH]1 ZINC000757190309 582556091 /nfs/dbraw/zinc/55/60/91/582556091.db2.gz VHWWDRQKQJWZPW-UHFFFAOYSA-N 0 0 224.245 0.902 10 0 BCAERN CCn1cnc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757191899 582556724 /nfs/dbraw/zinc/55/67/24/582556724.db2.gz LGXBJAOZYRVHPR-JGVFFNPUSA-N 0 0 209.249 0.291 10 0 BCAERN Cc1nnccc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193450 582557578 /nfs/dbraw/zinc/55/75/78/582557578.db2.gz QCDSYTIBCBVRRS-RKDXNWHRSA-N 0 0 207.233 0.173 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1[nH]nc2c1CCCC2 ZINC000757193777 582558460 /nfs/dbraw/zinc/55/84/60/582558460.db2.gz RSLNPUQKDZCMHU-IUCAKERBSA-N 0 0 235.287 0.676 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](c2cncnc2)C1 ZINC000757220303 582562397 /nfs/dbraw/zinc/56/23/97/582562397.db2.gz YJVQNHGWSWERCY-SFYZADRCSA-N 0 0 207.233 0.254 10 0 BCAERN CCn1cc([C@@H]2NCCc3nc[nH]c32)cn1 ZINC000400507712 582579648 /nfs/dbraw/zinc/57/96/48/582579648.db2.gz QVQYLXBZTSRGHE-JTQLQIEISA-N 0 0 217.276 0.861 10 0 BCAERN CC1=C(C)C[C@@H](C[NH3+])[C@H](S(=O)(=O)[O-])C1 ZINC000113645884 582599181 /nfs/dbraw/zinc/59/91/81/582599181.db2.gz HLZOPAHDRXODGX-DTWKUNHWSA-N 0 0 219.306 0.948 10 0 BCAERN COC(=O)[C@H](C)n1cc(Br)c(N)n1 ZINC000043628485 582619412 /nfs/dbraw/zinc/61/94/12/582619412.db2.gz KYQZPOZXURSZMG-BYPYZUCNSA-N 0 0 248.080 0.962 10 0 BCAERN Cc1nc2n(n1)[C@H](c1cnn(C)c1)CCN2 ZINC000236035479 582637056 /nfs/dbraw/zinc/63/70/56/582637056.db2.gz NJSWGRWZSRISJO-VIFPVBQESA-N 0 0 218.264 0.725 10 0 BCAERN Cn1cnc(-c2nc(N)[nH]c(=S)n2)c1 ZINC000236105981 582638788 /nfs/dbraw/zinc/63/87/88/582638788.db2.gz GASQCDZJQWUGJC-UHFFFAOYSA-N 0 0 208.250 0.143 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@@H]2C1CC1 ZINC000236250639 582643054 /nfs/dbraw/zinc/64/30/54/582643054.db2.gz VABLNJIGEHIBQB-MRVPVSSYSA-N 0 0 206.249 0.749 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@@H]2CCCC[C@@H]2O1 ZINC000306526112 582652809 /nfs/dbraw/zinc/65/28/09/582652809.db2.gz STIPKBKQANFHCT-CIUDSAMLSA-N 0 0 219.306 0.623 10 0 BCAERN OCC[C@H]1CNc2c3c(nn2C1)NCCC3 ZINC000236502651 582657332 /nfs/dbraw/zinc/65/73/32/582657332.db2.gz IGWMPJIDZHTOED-QMMMGPOBSA-N 0 0 222.292 0.665 10 0 BCAERN OCc1nc2n(n1)[C@H](c1nccs1)CCN2 ZINC000236525859 582658773 /nfs/dbraw/zinc/65/87/73/582658773.db2.gz FYIDMCDPPQJJJT-LURJTMIESA-N 0 0 237.288 0.632 10 0 BCAERN CC[C@@H](C(=O)OC)n1cccc(N)c1=O ZINC000238316950 582669047 /nfs/dbraw/zinc/66/90/47/582669047.db2.gz IYHJFDBDSHPYAL-QMMMGPOBSA-N 0 0 210.233 0.555 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1ccc(N)n1 ZINC000037418775 582675102 /nfs/dbraw/zinc/67/51/02/582675102.db2.gz RHIKQQQEGKRMMT-ZETCQYMHSA-N 0 0 210.281 0.941 10 0 BCAERN Nc1nn([C@H]2CCOC2=O)cc1Br ZINC000040516104 582676058 /nfs/dbraw/zinc/67/60/58/582676058.db2.gz HFRFEBGQSLKYGY-YFKPBYRVSA-N 0 0 246.064 0.716 10 0 BCAERN CCOCCn1cc(N)cc1C(=O)OC ZINC000041040396 582681558 /nfs/dbraw/zinc/68/15/58/582681558.db2.gz PYBATNQDTXTXOM-UHFFFAOYSA-N 0 0 212.249 0.893 10 0 BCAERN CCn1cc(Cn2cc(Cl)c(N)n2)nn1 ZINC000725249736 582743163 /nfs/dbraw/zinc/74/31/63/582743163.db2.gz DRJSZSXFERCRGX-UHFFFAOYSA-N 0 0 226.671 0.778 10 0 BCAERN O=Cc1sc(N2C[C@@H](O)[C@H](O)C2)nc1Cl ZINC000236535892 582750521 /nfs/dbraw/zinc/75/05/21/582750521.db2.gz OWBZHZSKUMTRFC-RFZPGFLSSA-N 0 0 248.691 0.151 10 0 BCAERN COCC(=O)[C@H](C)C(=O)[C@@H]1CCOC1 ZINC000393674424 582858541 /nfs/dbraw/zinc/85/85/41/582858541.db2.gz RQFQPSOPUPYNNB-JGVFFNPUSA-N 0 0 200.234 0.444 10 0 BCAERN COC(=O)C1(C(F)F)CCS(=O)(=O)CC1 ZINC000260192457 582878088 /nfs/dbraw/zinc/87/80/88/582878088.db2.gz WWKVZFRPKRVXDO-UHFFFAOYSA-N 0 0 242.243 0.620 10 0 BCAERN COC(=O)[C@@H](Cn1ccnc1)NC(C)C ZINC000045432069 582878156 /nfs/dbraw/zinc/87/81/56/582878156.db2.gz GKPOXTVDXDZCIO-SECBINFHSA-N 0 0 211.265 0.423 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1ccnc1)NC ZINC000045432184 582878252 /nfs/dbraw/zinc/87/82/52/582878252.db2.gz ZRMAWYRYDDIXKH-SNVBAGLBSA-N 0 0 211.265 0.424 10 0 BCAERN NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1F ZINC000389746423 582881680 /nfs/dbraw/zinc/88/16/80/582881680.db2.gz XRBIRQXOFOLEJU-UHFFFAOYSA-N 0 0 234.208 0.522 10 0 BCAERN Nc1nn(CCO[C@@H]2CCOC2)cc1Cl ZINC000706696794 582960785 /nfs/dbraw/zinc/96/07/85/582960785.db2.gz GEEUVEZKTNSTGW-SSDOTTSWSA-N 0 0 231.683 0.924 10 0 BCAERN Cc1nn(C[C@@H](C)CS(C)(=O)=O)cc1N ZINC000707306696 582961846 /nfs/dbraw/zinc/96/18/46/582961846.db2.gz CMWNJNFIQZBQMT-SSDOTTSWSA-N 0 0 231.321 0.454 10 0 BCAERN Cc1nn(Cc2nncn2C)c(C)c1N ZINC000708413010 582978379 /nfs/dbraw/zinc/97/83/79/582978379.db2.gz UHTFVSODULPDDA-UHFFFAOYSA-N 0 0 206.253 0.259 10 0 BCAERN Cc1ccc(CCn2cnc(N)n2)nc1 ZINC000399938909 583371689 /nfs/dbraw/zinc/37/16/89/583371689.db2.gz REGWEZDYQMZFFE-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN O=C([O-])c1cc(=O)[nH]cc1C1=CC[NH2+]CC1 ZINC000675054296 583929822 /nfs/dbraw/zinc/92/98/22/583929822.db2.gz FUPAFEZTVKUEHD-UHFFFAOYSA-N 0 0 220.228 0.862 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)c1ccc2[nH]cnc2c1F ZINC000897640665 584034534 /nfs/dbraw/zinc/03/45/34/584034534.db2.gz PVSGDJRDBHUUBT-IMTBSYHQSA-N 0 0 249.245 0.813 10 0 BCAERN C[C@@H](NC(=O)C1=COCCC1)c1cc(=O)[nH][nH]1 ZINC000898870592 584163267 /nfs/dbraw/zinc/16/32/67/584163267.db2.gz WQFFJVUZTNOGRW-SSDOTTSWSA-N 0 0 237.259 0.987 10 0 BCAERN COC[C@H](C)C(=O)NCCc1cnc(=O)[nH]c1 ZINC000899710944 584227757 /nfs/dbraw/zinc/22/77/57/584227757.db2.gz BSQPFYOHFJDLHH-QMMMGPOBSA-N 0 0 239.275 0.123 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H](O)C(C)(C)O ZINC000900066342 584271205 /nfs/dbraw/zinc/27/12/05/584271205.db2.gz XRZZNYXESCFBAR-YUMQZZPRSA-N 0 0 203.282 0.279 10 0 BCAERN CCC/C=C/[C@@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666303 584337665 /nfs/dbraw/zinc/33/76/65/584337665.db2.gz SRQISCIHIKKYAO-SGUJLRQBSA-N 0 0 249.314 0.943 10 0 BCAERN CN1CCO[C@H](CNC(=O)N2CCCCC2)C1 ZINC000104766250 584896918 /nfs/dbraw/zinc/89/69/18/584896918.db2.gz YPRKPZLXGFPOSL-LLVKDONJSA-N 0 0 241.335 0.513 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cccn1C ZINC000260985463 585024399 /nfs/dbraw/zinc/02/43/99/585024399.db2.gz RFQHRAKGHIRLRC-UHFFFAOYSA-N 0 0 206.205 0.597 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccc[nH]1 ZINC000261019324 585024422 /nfs/dbraw/zinc/02/44/22/585024422.db2.gz ZMMCFEOCMAYSDG-UHFFFAOYSA-N 0 0 206.205 0.977 10 0 BCAERN C[C@H](Cn1cc(N)cn1)CS(C)(=O)=O ZINC000707302436 585030058 /nfs/dbraw/zinc/03/00/58/585030058.db2.gz LLHLVVBWLYURHD-SSDOTTSWSA-N 0 0 217.294 0.146 10 0 BCAERN COCC[NH2+]Cc1cc(C(=O)[O-])no1 ZINC000232425023 585030660 /nfs/dbraw/zinc/03/06/60/585030660.db2.gz WIRKOTYAMHNOOO-UHFFFAOYSA-N 0 0 200.194 0.109 10 0 BCAERN COC[C@@H](C)C(=O)OCCn1cncn1 ZINC000103551753 585335982 /nfs/dbraw/zinc/33/59/82/585335982.db2.gz XCEWARVRADWCCX-MRVPVSSYSA-N 0 0 213.237 0.104 10 0 BCAERN C[C@@H](n1nnc2c1ncnc2N)C(F)(F)F ZINC000757565968 586305493 /nfs/dbraw/zinc/30/54/93/586305493.db2.gz JMTWISDBVLHDGV-GSVOUGTGSA-N 0 0 232.169 0.927 10 0 BCAERN C[C@@H](O)[C@@H](C)n1nnc2c1nc[nH]c2=S ZINC000757568147 586336577 /nfs/dbraw/zinc/33/65/77/586336577.db2.gz KSDOIFRLCTZLMI-RFZPGFLSSA-N 0 0 225.277 0.452 10 0 BCAERN CO[C@@H]1CC[N@H+](Cc2cn(C)nc2C(=O)[O-])C1 ZINC000756998951 586421988 /nfs/dbraw/zinc/42/19/88/586421988.db2.gz BKHFSCAYFUJOGN-SECBINFHSA-N 0 0 239.275 0.339 10 0 BCAERN CC(C)(C)OC[C@H]1NC(=S)N(CCF)C1=O ZINC000757133771 586426734 /nfs/dbraw/zinc/42/67/34/586426734.db2.gz USQKRIZUVORLSM-SSDOTTSWSA-N 0 0 248.323 0.856 10 0 BCAERN OCCOCCn1cc(NCC2CC2)cn1 ZINC000757137109 586426943 /nfs/dbraw/zinc/42/69/43/586426943.db2.gz VWASXLXDIZROFX-UHFFFAOYSA-N 0 0 225.292 0.714 10 0 BCAERN CCC[C@H]1CCN[C@@]2(CCS(=O)(=O)C2)O1 ZINC000757140245 586427520 /nfs/dbraw/zinc/42/75/20/586427520.db2.gz AXLVOGKOYRXCJY-UWVGGRQHSA-N 0 0 233.333 0.680 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(Cl)nc(Cl)n1 ZINC000757149263 586428671 /nfs/dbraw/zinc/42/86/71/586428671.db2.gz ZIWILTLFDRRWMM-SCSAIBSYSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)cs1 ZINC000757149294 586428797 /nfs/dbraw/zinc/42/87/97/586428797.db2.gz ZRPLTMCJOFZWEA-SCSAIBSYSA-N 0 0 217.681 0.861 10 0 BCAERN Cc1c(Cl)ncnc1N1CC[C@H]1C(N)=O ZINC000757149297 586428806 /nfs/dbraw/zinc/42/88/06/586428806.db2.gz ZRRZAOMQYRFYCB-LURJTMIESA-N 0 0 226.667 0.502 10 0 BCAERN C[C@H]1C[C@@H]1[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180245 586433465 /nfs/dbraw/zinc/43/34/65/586433465.db2.gz YBXANISQUXWJRN-XPUUQOCRSA-N 0 0 209.249 0.616 10 0 BCAERN C/C=C/C[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757179453 586433523 /nfs/dbraw/zinc/43/35/23/586433523.db2.gz HNXCHLAOFUJBAH-ONEGZZNKSA-N 0 0 209.249 0.784 10 0 BCAERN COc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])sn1 ZINC000757187143 586434492 /nfs/dbraw/zinc/43/44/92/586434492.db2.gz CXFNBLWEOBGKLM-NTSWFWBYSA-N 0 0 228.273 0.539 10 0 BCAERN COc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])on1 ZINC000757186501 586434708 /nfs/dbraw/zinc/43/47/08/586434708.db2.gz AGCZEUCUNUWZCY-WDSKDSINSA-N 0 0 212.205 0.071 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cnn2ccncc12 ZINC000757189980 586435568 /nfs/dbraw/zinc/43/55/68/586435568.db2.gz IOJKRRVBHQNDFY-CBAPKCEASA-N 0 0 232.243 0.117 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cccc(=O)[nH]1 ZINC000757189766 586435605 /nfs/dbraw/zinc/43/56/05/586435605.db2.gz HPOUUHYWXMLHSC-RQJHMYQMSA-N 0 0 208.217 0.175 10 0 BCAERN CCC(CC)C(=O)N[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000757192100 586435973 /nfs/dbraw/zinc/43/59/73/586435973.db2.gz HVIGQNJZELWCCQ-VHSXEESVSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193327 586436273 /nfs/dbraw/zinc/43/62/73/586436273.db2.gz ZNWCGQQRWHJBQA-FKSVDQQFSA-N 0 0 227.304 0.966 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@@H](c2cnnn2C)[NH2+]1 ZINC000757209054 586437753 /nfs/dbraw/zinc/43/77/53/586437753.db2.gz FJNGMZMISSNEME-PRJMDXOYSA-N 0 0 224.264 0.329 10 0 BCAERN O=C([O-])[C@@H]1[NH2+]CCC[C@H]1c1cncnc1 ZINC000757209067 586438006 /nfs/dbraw/zinc/43/80/06/586438006.db2.gz DCQAEOYVVLDFCO-DTWKUNHWSA-N 0 0 207.233 0.397 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@@H](c2cnn(C)c2)[NH2+]1 ZINC000757210275 586438365 /nfs/dbraw/zinc/43/83/65/586438365.db2.gz AKXZLFKXMBCXSJ-WEDXCCLWSA-N 0 0 223.276 0.934 10 0 BCAERN NS(=O)(=O)C[C@@H]1OCC[C@]12CCCOCC2 ZINC000757212789 586439675 /nfs/dbraw/zinc/43/96/75/586439675.db2.gz RFKVRNOZCCUALD-VHSXEESVSA-N 0 0 249.332 0.251 10 0 BCAERN NS(=O)(=O)C[C@@H]1OC(=O)CC12CCCCC2 ZINC000757224760 586442863 /nfs/dbraw/zinc/44/28/63/586442863.db2.gz RGBJJRQKLMJCEY-QMMMGPOBSA-N 0 0 247.316 0.541 10 0 BCAERN CCn1cc([C@H]2CC[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000757237114 586443722 /nfs/dbraw/zinc/44/37/22/586443722.db2.gz PKIJJRVMRGYTFS-ZJUUUORDSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@H]2CC[C@H](C(=O)[O-])[NH2+]C2)cn1 ZINC000757239630 586444087 /nfs/dbraw/zinc/44/40/87/586444087.db2.gz UYVZNEGUWDELMB-WCBMZHEXSA-N 0 0 223.276 0.823 10 0 BCAERN COCC[C@@H](C)n1nnc2c1ncnc2N ZINC000757564879 586461141 /nfs/dbraw/zinc/46/11/41/586461141.db2.gz GURBZFLGJAGMSQ-ZCFIWIBFSA-N 0 0 222.252 0.401 10 0 BCAERN COC[C@@H](C)n1nnc2c1nc[nH]c2=S ZINC000757565859 586461521 /nfs/dbraw/zinc/46/15/21/586461521.db2.gz BXSJXSWJJJJDIO-RXMQYKEDSA-N 0 0 225.277 0.717 10 0 BCAERN OCC1(Cn2nnc3c2nc[nH]c3=S)CC1 ZINC000757568455 586461896 /nfs/dbraw/zinc/46/18/96/586461896.db2.gz MLZJLYFJNCDQER-UHFFFAOYSA-N 0 0 237.288 0.283 10 0 BCAERN Nc1nc([C@H]2CCOC2)nc2[nH]ccc21 ZINC000757568952 586462094 /nfs/dbraw/zinc/46/20/94/586462094.db2.gz SJKRALNETNFOOY-LURJTMIESA-N 0 0 204.233 0.996 10 0 BCAERN C[C@@H](CO)n1nnc2c1nc[nH]c2=S ZINC000757568960 586462118 /nfs/dbraw/zinc/46/21/18/586462118.db2.gz RGFCGHSQJJHJQS-BYPYZUCNSA-N 0 0 211.250 0.063 10 0 BCAERN CON(C)CCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000824567629 587276625 /nfs/dbraw/zinc/27/66/25/587276625.db2.gz MYNXSHFDVOIOCC-QWRGUYRKSA-N 0 0 244.335 0.801 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCc1cccnc1 ZINC000105558252 588200544 /nfs/dbraw/zinc/20/05/44/588200544.db2.gz REHLACBZOAIBPR-QWRGUYRKSA-N 0 0 249.266 0.976 10 0 BCAERN CN(CC(=O)NC(C)(C)C)C(=O)n1ccnc1 ZINC000106033263 588243525 /nfs/dbraw/zinc/24/35/25/588243525.db2.gz KLRXAPYNCUGPBF-UHFFFAOYSA-N 0 0 238.291 0.698 10 0 BCAERN COC(=O)N[C@H](C(=O)N[C@H]1C[C@@H]1C)C(C)C ZINC000108796155 588484716 /nfs/dbraw/zinc/48/47/16/588484716.db2.gz JILYHVXGQWGYGO-CIUDSAMLSA-N 0 0 228.292 0.892 10 0 BCAERN CO[C@@H](C)CC(=O)NCCn1cc(C)cn1 ZINC000117814928 589128802 /nfs/dbraw/zinc/12/88/02/589128802.db2.gz LHHSNMZLJUMFKY-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN c1nncn1CN1CCO[C@H]2CCCC[C@@H]21 ZINC000118992137 589227238 /nfs/dbraw/zinc/22/72/38/589227238.db2.gz JHHGUDZQYOPOFW-QWRGUYRKSA-N 0 0 222.292 0.879 10 0 BCAERN O=C(NCCc1ncno1)N1CCCCC1 ZINC000119739806 589329223 /nfs/dbraw/zinc/32/92/23/589329223.db2.gz TVIVCYWUHPXDCE-UHFFFAOYSA-N 0 0 224.264 0.808 10 0 BCAERN CC(=O)NCCCOC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124394534 589984448 /nfs/dbraw/zinc/98/44/48/589984448.db2.gz YDMJLLIRWCQWQC-WPRPVWTQSA-N 0 0 229.276 0.623 10 0 BCAERN O=C(n1ccnc1)N1CC[C@H](CCO)C1 ZINC000124568451 590059234 /nfs/dbraw/zinc/05/92/34/590059234.db2.gz ZTQQMOFJMZZMHS-SECBINFHSA-N 0 0 209.249 0.556 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124783712 590085413 /nfs/dbraw/zinc/08/54/13/590085413.db2.gz WPQGECPQZRIWFW-BDAKNGLRSA-N 0 0 229.276 0.622 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCCCC(N)=O)O1 ZINC000125530675 590167993 /nfs/dbraw/zinc/16/79/93/590167993.db2.gz BEEZZMPDTFTMDT-HTQZYQBOSA-N 0 0 215.249 0.363 10 0 BCAERN CC(=O)CCN1CCS(=O)(=O)[C@@H](C)[C@H]1C ZINC000126783481 590444390 /nfs/dbraw/zinc/44/43/90/590444390.db2.gz IOUSHZHQCIESEL-ZJUUUORDSA-N 0 0 233.333 0.473 10 0 BCAERN CC(C)OC(=O)N1CCS(=O)(=O)CC1 ZINC000127015935 590533463 /nfs/dbraw/zinc/53/34/63/590533463.db2.gz RAZWXMUOTWHFGF-UHFFFAOYSA-N 0 0 221.278 0.262 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1CN(C)CCN1C ZINC000127421295 590654910 /nfs/dbraw/zinc/65/49/10/590654910.db2.gz RTZPUTBLSBKJAA-SNVBAGLBSA-N 0 0 229.324 0.367 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCCS(=O)(=O)C1 ZINC000127421779 590656027 /nfs/dbraw/zinc/65/60/27/590656027.db2.gz ZJFNXORHLOWERE-MRVPVSSYSA-N 0 0 235.305 0.698 10 0 BCAERN CC(C)OC(=O)NC[C@@H]1CCC(=O)N1 ZINC000127459511 590675818 /nfs/dbraw/zinc/67/58/18/590675818.db2.gz CHJZYHYOOMZAKI-ZETCQYMHSA-N 0 0 200.238 0.400 10 0 BCAERN CC(C)OC(=O)NCC(C)(C)S(C)(=O)=O ZINC000127565145 590711721 /nfs/dbraw/zinc/71/17/21/590711721.db2.gz AUNXEKJVDKOTFA-UHFFFAOYSA-N 0 0 237.321 0.944 10 0 BCAERN CC(C)OC(=O)NC[C@H]1CCCS1(=O)=O ZINC000127587266 590715782 /nfs/dbraw/zinc/71/57/82/590715782.db2.gz QKHSRPVVRZLSII-MRVPVSSYSA-N 0 0 235.305 0.698 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)N(C)CC2CC2)n1 ZINC000128727168 591156111 /nfs/dbraw/zinc/15/61/11/591156111.db2.gz UUTWLBHKYATESB-VIFPVBQESA-N 0 0 237.303 0.805 10 0 BCAERN CCCCNC(=S)N1CCO[C@H](CO)C1 ZINC000129557022 591322453 /nfs/dbraw/zinc/32/24/53/591322453.db2.gz QJOQXPJKKSACMW-VIFPVBQESA-N 0 0 232.349 0.354 10 0 BCAERN CN(Cc1nnc2n1CCC2)C(=O)n1ccnc1 ZINC000129895132 591418692 /nfs/dbraw/zinc/41/86/92/591418692.db2.gz QVANDYTYWNSVMR-UHFFFAOYSA-N 0 0 246.274 0.521 10 0 BCAERN C[C@@H](CC[S@@](C)=O)NC(=O)N1CCOCC1 ZINC000130406536 591466025 /nfs/dbraw/zinc/46/60/25/591466025.db2.gz SZGVYRQJWNQXQS-FVMDXXJSSA-N 0 0 248.348 0.185 10 0 BCAERN COC[C@@H](OC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000131718749 591644651 /nfs/dbraw/zinc/64/46/51/591644651.db2.gz IGGQYATXBNLOFL-RKDXNWHRSA-N 0 0 227.260 0.091 10 0 BCAERN Cc1nc(COC(=O)[C@H]2CNC(=O)C2)oc1C ZINC000132743636 591734652 /nfs/dbraw/zinc/73/46/52/591734652.db2.gz PURCKAFQNFVUCC-MRVPVSSYSA-N 0 0 238.243 0.471 10 0 BCAERN O=C(n1ccnc1)N1CCCC2(C1)OCCO2 ZINC000134234313 591904401 /nfs/dbraw/zinc/90/44/01/591904401.db2.gz OIPZYGKGTCFIRH-UHFFFAOYSA-N 0 0 237.259 0.690 10 0 BCAERN Cc1ccncc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000135538196 592017402 /nfs/dbraw/zinc/01/74/02/592017402.db2.gz SGHJRILWMDSZQH-VHSXEESVSA-N 0 0 206.245 0.778 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@H]2COC(C)(C)O2)O1 ZINC000300239891 592505467 /nfs/dbraw/zinc/50/54/67/592505467.db2.gz NBGCNYZGZPMODH-UTLUCORTSA-N 0 0 243.303 0.822 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@H]1CO ZINC000300618739 592516408 /nfs/dbraw/zinc/51/64/08/592516408.db2.gz XBJRVDRBSFUTEK-MXWKQRLJSA-N 0 0 243.303 0.021 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@@H]1CCC(=O)N1 ZINC000103552424 592585709 /nfs/dbraw/zinc/58/57/09/592585709.db2.gz SONIFKVMIPAVMZ-SFYZADRCSA-N 0 0 215.249 0.091 10 0 BCAERN COc1ccccc1COC(=O)[C@H]1CNC(=O)C1 ZINC000194763743 634409800 /nfs/dbraw/zinc/40/98/00/634409800.db2.gz QSUGBPQTAVYXBG-SNVBAGLBSA-N 0 0 249.266 0.875 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NC[C@@H]1COCCO1 ZINC000332962807 634427704 /nfs/dbraw/zinc/42/77/04/634427704.db2.gz XJPWFZXPSIPXPL-HBNTYKKESA-N 0 0 243.303 0.333 10 0 BCAERN Cc1nnc2ccc(N[C@H](C)[C@@H](C)O)nn12 ZINC000336777947 635287488 /nfs/dbraw/zinc/28/74/88/635287488.db2.gz JYJVIVHWCHRWLD-RNFRBKRXSA-N 0 0 221.264 0.036 10 0 BCAERN NS(=O)(=O)CCCOc1ccccc1 ZINC000061816033 635457063 /nfs/dbraw/zinc/45/70/63/635457063.db2.gz ZFJDQEQBEQPYJM-UHFFFAOYSA-N 0 0 215.274 0.744 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cncnc2)C[C@H]1C ZINC000230879370 635494528 /nfs/dbraw/zinc/49/45/28/635494528.db2.gz KDSMYUOSLZRJRH-SCZZXKLOSA-N 0 0 249.270 0.358 10 0 BCAERN CS/C=C\C(=O)N(C)[C@@H](C)C(N)=O ZINC000308315027 631278090 /nfs/dbraw/zinc/27/80/90/631278090.db2.gz VXUKXOVABFPMPT-XSIKTDMUSA-N 0 0 202.279 0.195 10 0 BCAERN O=C(NOC/C=C\Cl)[C@@H]1CCOC1 ZINC000308371362 631312310 /nfs/dbraw/zinc/31/23/10/631312310.db2.gz KZTPNURWDFYRAY-BYXPXVBTSA-N 0 0 205.641 0.823 10 0 BCAERN Cn1c(Cl)cnc1CN[C@@H]1C[C@H]1CO ZINC000308737979 631359230 /nfs/dbraw/zinc/35/92/30/631359230.db2.gz MQLSHLVXSOAXIO-NKWVEPMBSA-N 0 0 215.684 0.544 10 0 BCAERN Cc1cnnc(NC[C@@H]2CN(C)CCO2)c1 ZINC000234326365 631362983 /nfs/dbraw/zinc/36/29/83/631362983.db2.gz XGNVKDYDOQWONY-SNVBAGLBSA-N 0 0 222.292 0.528 10 0 BCAERN CC(C)(O)CNC(=O)N1CCCCC1 ZINC000082605319 631407273 /nfs/dbraw/zinc/40/72/73/631407273.db2.gz XJIXXBRNDGABRX-UHFFFAOYSA-N 0 0 200.282 0.953 10 0 BCAERN CC[C@@H](NC(=O)/C=C\SC)C(N)=O ZINC000308504520 631412071 /nfs/dbraw/zinc/41/20/71/631412071.db2.gz YNTYCMDQZYAGSM-WWVFMHICSA-N 0 0 202.279 0.243 10 0 BCAERN CC(C)S(=O)(=O)CCN1[C@H](C)COC[C@@H]1C ZINC000178231559 631428793 /nfs/dbraw/zinc/42/87/93/631428793.db2.gz RSTDTSISWLYFFG-PHIMTYICSA-N 0 0 249.376 0.919 10 0 BCAERN OC[C@H]1CN(c2ccc(Cl)nn2)CCO1 ZINC000088092937 631487382 /nfs/dbraw/zinc/48/73/82/631487382.db2.gz RXMNLLOGICOADL-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN O=C(/C=C/c1cccnc1)NCC1CC(O)C1 ZINC000091423759 631541162 /nfs/dbraw/zinc/54/11/62/631541162.db2.gz JMYBAFFVYSVKOX-ONEGZZNKSA-N 0 0 232.283 0.982 10 0 BCAERN COC[C@@H](C)C(=O)O[C@@H]1CCN(C(C)=O)C1 ZINC000176158941 631552951 /nfs/dbraw/zinc/55/29/51/631552951.db2.gz USJHKXZMRXURCJ-PSASIEDQSA-N 0 0 229.276 0.433 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)Nc1nnn(C)n1 ZINC000932259457 635626957 /nfs/dbraw/zinc/62/69/57/635626957.db2.gz ZXJPXQGVTIQIRZ-RNFRBKRXSA-N 0 0 224.268 0.520 10 0 BCAERN CNC(=O)[C@H](NC(=O)C=C(C)C)C(C)C ZINC000178708145 635659011 /nfs/dbraw/zinc/65/90/11/635659011.db2.gz WRXFNWALAPQPOA-SNVBAGLBSA-N 0 0 212.293 0.839 10 0 BCAERN CN[C@@H](C(=O)N[C@H](C)C(C)C)c1cnn(C)c1 ZINC000262066908 631787863 /nfs/dbraw/zinc/78/78/63/631787863.db2.gz JDAZOEIXPBSJEU-MWLCHTKSSA-N 0 0 238.335 0.841 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)C1CC(F)(F)C1 ZINC000306976194 631885357 /nfs/dbraw/zinc/88/53/57/631885357.db2.gz AEVXCVRNKGGXGK-NTSWFWBYSA-N 0 0 207.220 0.917 10 0 BCAERN COC(=O)[C@H](N)Cn1ncc2ccccc21 ZINC000050528096 631997949 /nfs/dbraw/zinc/99/79/49/631997949.db2.gz IYXNLTGPQVPHGV-SECBINFHSA-N 0 0 219.244 0.537 10 0 BCAERN Nc1cnn(CCOC2CCOCC2)c1 ZINC000050615205 632039541 /nfs/dbraw/zinc/03/95/41/632039541.db2.gz MZWGIJJIFGHCDS-UHFFFAOYSA-N 0 0 211.265 0.661 10 0 BCAERN OC[C@@H]1COCCN1Cc1ccc(Cl)nn1 ZINC000159037032 632504959 /nfs/dbraw/zinc/50/49/59/632504959.db2.gz CQDRXRHWBZUHCB-SECBINFHSA-N 0 0 243.694 0.323 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1nccn2cnnc12 ZINC000309051036 632631080 /nfs/dbraw/zinc/63/10/80/632631080.db2.gz RCQXWZKJDAUCGN-RNFRBKRXSA-N 0 0 207.237 0.306 10 0 BCAERN C[C@@](O)(CNC(=O)N1CCOCC1)C1CC1 ZINC000309743203 632662447 /nfs/dbraw/zinc/66/24/47/632662447.db2.gz IJFRUESLCGAHML-LLVKDONJSA-N 0 0 228.292 0.189 10 0 BCAERN CCNC(=O)CCn1nc(C)c(N)c1C ZINC000051759392 632680019 /nfs/dbraw/zinc/68/00/19/632680019.db2.gz MSJRPHKNBIEEHC-UHFFFAOYSA-N 0 0 210.281 0.608 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)CCOCCO ZINC000310071163 632697780 /nfs/dbraw/zinc/69/77/80/632697780.db2.gz WHSIJEVJPONGCL-GHMZBOCLSA-N 0 0 245.319 0.269 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCC2(C1)OCCO2 ZINC000179425771 632712711 /nfs/dbraw/zinc/71/27/11/632712711.db2.gz WHUCCGNFWBFAAB-SNVBAGLBSA-N 0 0 243.303 0.634 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCc1ccccc1 ZINC000062620441 632751026 /nfs/dbraw/zinc/75/10/26/632751026.db2.gz QJYKYIXYXMXILB-JTQLQIEISA-N 0 0 234.255 0.753 10 0 BCAERN C[C@@]1(COC(=O)[C@H]2CNC(=O)C2)CCCO1 ZINC000177237464 632791672 /nfs/dbraw/zinc/79/16/72/632791672.db2.gz CHSDJBLTHPQLFD-KCJUWKMLSA-N 0 0 227.260 0.235 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2cnn(C)n2)C1 ZINC000309240675 632834541 /nfs/dbraw/zinc/83/45/41/632834541.db2.gz KRIDAXOMMFXUAF-JTQLQIEISA-N 0 0 222.292 0.616 10 0 BCAERN Cc1nc(-c2cc(N)n(CCO)n2)cs1 ZINC000235945877 632854376 /nfs/dbraw/zinc/85/43/76/632854376.db2.gz YHCLJEGVVAFVGB-UHFFFAOYSA-N 0 0 224.289 0.890 10 0 BCAERN Nc1cc(-c2cncs2)nn1CCO ZINC000236358882 632924103 /nfs/dbraw/zinc/92/41/03/632924103.db2.gz CMBJYJPRROWYOS-UHFFFAOYSA-N 0 0 210.262 0.581 10 0 BCAERN O=C([O-])c1ccc(COC2C[NH2+]C2)cc1 ZINC000236477939 632945848 /nfs/dbraw/zinc/94/58/48/632945848.db2.gz PIRPILRPHGWSLB-UHFFFAOYSA-N 0 0 207.229 0.873 10 0 BCAERN O=C(c1ccoc1Cl)N1CCOC[C@@H]1CO ZINC000236498672 632950929 /nfs/dbraw/zinc/95/09/29/632950929.db2.gz MCAFHVRLDBVZJV-ZETCQYMHSA-N 0 0 245.662 0.766 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccc(N)cc1)[C@H](C)O ZINC000309432947 633066747 /nfs/dbraw/zinc/06/67/47/633066747.db2.gz ZODLBETTXGCSCR-SFYZADRCSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1c(CC(=O)Nc2ccon2)nc[nH]c1=O ZINC000222951155 635899321 /nfs/dbraw/zinc/89/93/21/635899321.db2.gz QSIPQBVLEHVYHX-UHFFFAOYSA-N 0 0 234.215 0.248 10 0 BCAERN CCn1nccc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000164958725 633084167 /nfs/dbraw/zinc/08/41/67/633084167.db2.gz OSPWNDJAOWBFCY-SFYZADRCSA-N 0 0 209.249 0.291 10 0 BCAERN CNc1nnc(CC(=O)N[C@@H](C)[C@H](C)O)s1 ZINC000309675694 633222531 /nfs/dbraw/zinc/22/25/31/633222531.db2.gz XPXQMQPWQGBNJY-WDSKDSINSA-N 0 0 244.320 0.008 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cnsn1 ZINC000306438344 635966292 /nfs/dbraw/zinc/96/62/92/635966292.db2.gz GIPTVLNVWMLOMI-RFZPGFLSSA-N 0 0 201.251 0.037 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)OC1CCCC1 ZINC000310195180 636005313 /nfs/dbraw/zinc/00/53/13/636005313.db2.gz ZJOQCOBGBIBNRO-SECBINFHSA-N 0 0 242.275 0.252 10 0 BCAERN Nc1nc(Cl)cc(N[C@@H]2C[C@H]2CO)n1 ZINC000307419263 635986664 /nfs/dbraw/zinc/98/66/64/635986664.db2.gz XYUTXFQUIOVGRV-CRCLSJGQSA-N 0 0 214.656 0.505 10 0 BCAERN CC(=O)N(C)CC(=O)O[C@@H](C)C1CCOCC1 ZINC000151515547 636090935 /nfs/dbraw/zinc/09/09/35/636090935.db2.gz IYPLZPJKIOTRRP-VIFPVBQESA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CCC[C@@]1(O)CNC(=O)N1CCOCC1 ZINC000328266191 633748207 /nfs/dbraw/zinc/74/82/07/633748207.db2.gz MLEPSHUCCXUVSE-ZYHUDNBSSA-N 0 0 242.319 0.579 10 0 BCAERN CC(F)(F)CC(=O)N1CCOC[C@H]1CO ZINC000328460651 633765433 /nfs/dbraw/zinc/76/54/33/633765433.db2.gz HBSAWDKKKRYKNH-SSDOTTSWSA-N 0 0 223.219 0.251 10 0 BCAERN Cc1nc(C(=O)N[C@@H]2CCCNC2=O)no1 ZINC000328809987 633843652 /nfs/dbraw/zinc/84/36/52/633843652.db2.gz DOBGXOHZYVCYFF-ZCFIWIBFSA-N 0 0 224.220 0.227 10 0 BCAERN CNC(=O)c1ccc(N[C@H](C)[C@@H](C)O)nn1 ZINC000309453746 633922880 /nfs/dbraw/zinc/92/28/80/633922880.db2.gz LUGNTBPYMVSDSX-RNFRBKRXSA-N 0 0 224.264 0.017 10 0 BCAERN CSc1cnc(N[C@@H]2CCCNC2=O)nc1 ZINC000309935347 633960918 /nfs/dbraw/zinc/96/09/18/633960918.db2.gz ZNWPBGIPUDIWES-MRVPVSSYSA-N 0 0 238.316 0.889 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@@H]1CC[C@H](C)O1 ZINC000184110223 633996965 /nfs/dbraw/zinc/99/69/65/633996965.db2.gz DOVKKONBJJSELN-RNJXMRFFSA-N 0 0 216.233 0.659 10 0 BCAERN COC[C@@H](C)C(=O)NCCc1ccnn1C ZINC000185865294 634062435 /nfs/dbraw/zinc/06/24/35/634062435.db2.gz CBDQWYPPRPBANA-SECBINFHSA-N 0 0 225.292 0.361 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CSCN1)[C@H]1CCCO1 ZINC000035734990 634079316 /nfs/dbraw/zinc/07/93/16/634079316.db2.gz LFSXNULPPSOLGP-XHNCKOQMSA-N 0 0 230.333 0.333 10 0 BCAERN CCOCCONC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000187318732 634103431 /nfs/dbraw/zinc/10/34/31/634103431.db2.gz CRMDESPHFLHURI-NXEZZACHSA-N 0 0 246.307 0.821 10 0 BCAERN Cn1cc(CCCN2CCOC[C@@H]2CO)cn1 ZINC000310043775 634110782 /nfs/dbraw/zinc/11/07/82/634110782.db2.gz JEDWSBPYVUIRNJ-LBPRGKRZSA-N 0 0 239.319 0.046 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H](O)C1)N1CCOCC1 ZINC000191438069 634212034 /nfs/dbraw/zinc/21/20/34/634212034.db2.gz OXOJPTBIWYIMOF-NXEZZACHSA-N 0 0 228.292 0.189 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)CO ZINC000120300377 634333455 /nfs/dbraw/zinc/33/34/55/634333455.db2.gz ZNIJFVGDLJZFPL-RKDXNWHRSA-N 0 0 246.307 0.254 10 0 BCAERN C[C@@H]([NH2+]Cc1c(Cl)cnn1C)[C@H](C)O ZINC000336660229 635199593 /nfs/dbraw/zinc/19/95/93/635199593.db2.gz RLHOSBOIOJRFKC-RQJHMYQMSA-N 0 0 217.700 0.932 10 0 BCAERN CCCCS(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000336655088 635202508 /nfs/dbraw/zinc/20/25/08/635202508.db2.gz OIDKAEFSRMPMHM-YUMQZZPRSA-N 0 0 209.311 0.475 10 0 BCAERN CSC(C)(C)CNC(=O)[C@@H](C)NC(N)=O ZINC000075364382 635298300 /nfs/dbraw/zinc/29/83/00/635298300.db2.gz YOQYHDXENHVFLP-ZCFIWIBFSA-N 0 0 233.337 0.301 10 0 BCAERN C[C@H](O)[C@H]1CCN(C(=O)n2ccnc2)C1 ZINC000163080572 635360568 /nfs/dbraw/zinc/36/05/68/635360568.db2.gz BNFHWCKZJRVSLQ-IUCAKERBSA-N 0 0 209.249 0.554 10 0 BCAERN Cc1cnnc(N[C@H]2CCC(=O)N(C)C2=O)c1 ZINC000234347240 635552987 /nfs/dbraw/zinc/55/29/87/635552987.db2.gz UULPIUIXKHXCLJ-QMMMGPOBSA-N 0 0 234.259 0.344 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)Nc1nnn(C)n1 ZINC000932259455 635626299 /nfs/dbraw/zinc/62/62/99/635626299.db2.gz ZXJPXQGVTIQIRZ-BQBZGAKWSA-N 0 0 224.268 0.520 10 0 BCAERN Cc1c(N)n(C)nc1[C@H](C)S(C)(=O)=O ZINC000167745573 636268920 /nfs/dbraw/zinc/26/89/20/636268920.db2.gz COUWDHFDKVYKQK-LURJTMIESA-N 0 0 217.294 0.416 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CN1CCCCCC1=O ZINC000346359139 637089528 /nfs/dbraw/zinc/08/95/28/637089528.db2.gz ABLBWJMIYJDZSJ-UWVGGRQHSA-N 0 0 242.319 0.275 10 0 BCAERN C[C@@H](NC(=O)[C@H](C)n1cccn1)[C@H](C)O ZINC000346365940 637089643 /nfs/dbraw/zinc/08/96/43/637089643.db2.gz DVYPADUPOPNUDE-VGMNWLOBSA-N 0 0 211.265 0.330 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccnc(N(C)C)c1 ZINC000346364296 637091496 /nfs/dbraw/zinc/09/14/96/637091496.db2.gz CIQPTWARQHNGBF-RKDXNWHRSA-N 0 0 237.303 0.647 10 0 BCAERN C[C@@H](NC(=O)c1cncc(F)c1)[C@H](C)O ZINC000346372865 637093567 /nfs/dbraw/zinc/09/35/67/637093567.db2.gz HCZLTFKAMHYNNG-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCOC[C@H]1C ZINC000346380141 637094386 /nfs/dbraw/zinc/09/43/86/637094386.db2.gz CUBUINUXVJJXLA-KATARQTJSA-N 0 0 215.293 0.545 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@H]1CCCCO1 ZINC000346388435 637096340 /nfs/dbraw/zinc/09/63/40/637096340.db2.gz HDZGVRLYUAPQPV-LPEHRKFASA-N 0 0 215.293 0.831 10 0 BCAERN COCc1cc(C(=O)N[C@@H](C)[C@H](C)O)no1 ZINC000346390608 637097464 /nfs/dbraw/zinc/09/74/64/637097464.db2.gz UDYINCVRLQKNHM-BQBZGAKWSA-N 0 0 228.248 0.320 10 0 BCAERN C[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)[C@H](C)O ZINC000346390876 637097810 /nfs/dbraw/zinc/09/78/10/637097810.db2.gz IBIXBOFBLOHREG-VDDIYKPWSA-N 0 0 235.283 0.876 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(F)cn1 ZINC000346399882 637104440 /nfs/dbraw/zinc/10/44/40/637104440.db2.gz ZCTPLBAEQQBVRU-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN CO[C@H](C(=O)N[C@H](C)[C@@H](C)O)C1CC1 ZINC000346403203 637107436 /nfs/dbraw/zinc/10/74/36/637107436.db2.gz KJTZKJZZSSFLJI-BHNWBGBOSA-N 0 0 201.266 0.297 10 0 BCAERN Cc1c(C(=O)N[C@@H](C)[C@@H](C)O)cnn1C ZINC000346408075 637109050 /nfs/dbraw/zinc/10/90/50/637109050.db2.gz MAHJTJOBNARQHD-POYBYMJQSA-N 0 0 211.265 0.228 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CC[C@@H]1CCCO1 ZINC000346419567 637111442 /nfs/dbraw/zinc/11/14/42/637111442.db2.gz OEBPEAORHUINEU-GUBZILKMSA-N 0 0 215.293 0.831 10 0 BCAERN CC(=O)NCCCCCC(=O)N[C@H](C)[C@H](C)O ZINC000346416951 637111789 /nfs/dbraw/zinc/11/17/89/637111789.db2.gz SRDUIMYXANEVHY-ZJUUUORDSA-N 0 0 244.335 0.568 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@]1(C)CCOC1 ZINC000346417079 637111860 /nfs/dbraw/zinc/11/18/60/637111860.db2.gz SYFAYOCXQAFQLZ-OYNCUSHFSA-N 0 0 201.266 0.299 10 0 BCAERN COC[C@H](C)CC(=O)N[C@H](C)[C@H](C)O ZINC000346415133 637112312 /nfs/dbraw/zinc/11/23/12/637112312.db2.gz RQLZZWVKSCANHH-HLTSFMKQSA-N 0 0 203.282 0.545 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CCNC(=O)C(C)(C)C ZINC000346436584 637138601 /nfs/dbraw/zinc/13/86/01/637138601.db2.gz WUVIKLZYUXZNEL-DTWKUNHWSA-N 0 0 244.335 0.424 10 0 BCAERN CCOCCCC(=O)N[C@H](C)[C@@H](C)O ZINC000346444254 637140317 /nfs/dbraw/zinc/14/03/17/637140317.db2.gz GKGKWQQIHVHYCS-RKDXNWHRSA-N 0 0 203.282 0.689 10 0 BCAERN Cc1nn(C)c(C)c1CC(=O)N[C@@H](C)[C@@H](C)O ZINC000346472724 637145737 /nfs/dbraw/zinc/14/57/37/637145737.db2.gz RDEGCSKDOUSXME-OIBJUYFYSA-N 0 0 239.319 0.465 10 0 BCAERN Cc1cc(C(=O)N[C@@H](C)[C@@H](C)O)n(C)n1 ZINC000346507092 637158283 /nfs/dbraw/zinc/15/82/83/637158283.db2.gz NRCDCTSJSTVGQO-JGVFFNPUSA-N 0 0 211.265 0.228 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CCc1ccccn1 ZINC000346512004 637160919 /nfs/dbraw/zinc/16/09/19/637160919.db2.gz PEELAINLLUAXAY-NXEZZACHSA-N 0 0 222.288 0.900 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cnn2ccccc12 ZINC000346527374 637161162 /nfs/dbraw/zinc/16/11/62/637161162.db2.gz UEDROYBUWKIAMF-DTWKUNHWSA-N 0 0 233.271 0.833 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cnn2ccccc12 ZINC000346527379 637161420 /nfs/dbraw/zinc/16/14/20/637161420.db2.gz UEDROYBUWKIAMF-RKDXNWHRSA-N 0 0 233.271 0.833 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346528632 637161473 /nfs/dbraw/zinc/16/14/73/637161473.db2.gz UPDQTEHBLYBKSJ-HTRCEHHLSA-N 0 0 211.265 0.228 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)NC2CCCC2)C1 ZINC000722626722 711456375 /nfs/dbraw/zinc/45/63/75/711456375.db2.gz JFSJUAWREKFGRW-PSASIEDQSA-N 0 0 224.304 0.960 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1)C1CCCC1 ZINC000909149773 639162570 /nfs/dbraw/zinc/16/25/70/639162570.db2.gz QFLORQLJAJPROK-IJLUTSLNSA-N 0 0 249.314 0.864 10 0 BCAERN [NH3+][C@@H](CC(=O)[O-])C(=O)NCCC1CCCCC1 ZINC000028004262 639311606 /nfs/dbraw/zinc/31/16/06/639311606.db2.gz WJDDCIKGJRRGCL-JTQLQIEISA-N 0 0 242.319 0.875 10 0 BCAERN CCCCO[C@H](C)C(=O)N1CCOC[C@H]1CO ZINC000912420319 640064780 /nfs/dbraw/zinc/06/47/80/640064780.db2.gz DBKKBETXYJQGBK-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN CCCNC(=O)CNCc1cnccn1 ZINC000054765812 640408674 /nfs/dbraw/zinc/40/86/74/640408674.db2.gz AVKWCPROQVZSHZ-UHFFFAOYSA-N 0 0 208.265 0.092 10 0 BCAERN CC[C@H](C)c1noc([C@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000163752532 640415869 /nfs/dbraw/zinc/41/58/69/640415869.db2.gz XAPSTDLZXIVVRA-XLPZGREQSA-N 0 0 211.265 0.978 10 0 BCAERN COC(=O)[C@@H]1[C@@H]2C=C[C@@H]3C[C@@H]4OC(=O)[C@@H]1[C@@H]4[C@H]23 ZINC000222052544 640450430 /nfs/dbraw/zinc/45/04/30/640450430.db2.gz WXNHSAHHHSXXEB-AZOPGBMSSA-N 0 0 234.251 0.769 10 0 BCAERN C[C@H](O)C[C@H](C)NC(=O)N1CCOCC1 ZINC000165185048 640542622 /nfs/dbraw/zinc/54/26/22/640542622.db2.gz LPBDMOQOELLHBL-IUCAKERBSA-N 0 0 216.281 0.188 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1ccnc1C(C)C ZINC000045430846 640556514 /nfs/dbraw/zinc/55/65/14/640556514.db2.gz GKZFCLCUEXQREF-NSHDSACASA-N 0 0 225.292 0.897 10 0 BCAERN COC(=O)[C@@H](Cn1ccnc1C)NC1CC1 ZINC000045432444 640557042 /nfs/dbraw/zinc/55/70/42/640557042.db2.gz QVINWUFXZCIJTE-SNVBAGLBSA-N 0 0 223.276 0.485 10 0 BCAERN COC(=O)[C@@](C)(Cn1ccnc1)NC(C)C ZINC000045432234 640557923 /nfs/dbraw/zinc/55/79/23/640557923.db2.gz PYLLVKPIMSDAFE-LLVKDONJSA-N 0 0 225.292 0.813 10 0 BCAERN CCN[C@@H](Cn1nc(C)cc1C)C(=O)OC ZINC000045433564 640558026 /nfs/dbraw/zinc/55/80/26/640558026.db2.gz CDQDCMQYOHXXHB-JTQLQIEISA-N 0 0 225.292 0.651 10 0 BCAERN C[NH2+][C@@H](Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000045459944 640564789 /nfs/dbraw/zinc/56/47/89/640564789.db2.gz RXLZRCFVHQLBGI-YFKPBYRVSA-N 0 0 237.181 0.575 10 0 BCAERN CCOC(=O)[C@@H](Cn1ccnc1CC)NC ZINC000045460472 640566136 /nfs/dbraw/zinc/56/61/36/640566136.db2.gz QFMRQCGOPUXYMY-SECBINFHSA-N 0 0 225.292 0.597 10 0 BCAERN COC(=O)[C@H](N)Cn1ccc(C(F)(F)F)n1 ZINC000045459966 640567409 /nfs/dbraw/zinc/56/74/09/640567409.db2.gz BDQAYTSDLJANDE-RXMQYKEDSA-N 0 0 237.181 0.402 10 0 BCAERN Cc1c(C(=O)NC[C@H](C)O)nn2c1OCCC2 ZINC000223769349 640587578 /nfs/dbraw/zinc/58/75/78/640587578.db2.gz IUZPBWZKEVWEFC-ZETCQYMHSA-N 0 0 239.275 0.085 10 0 BCAERN CCN1CCO[C@H](CNC(=O)OC(C)C)C1 ZINC000165671300 640591455 /nfs/dbraw/zinc/59/14/55/640591455.db2.gz BLALFRGKQDAFCH-SNVBAGLBSA-N 0 0 230.308 0.842 10 0 BCAERN C[C@@H]1Nc2ncnc(N3CCCC3)c2NC1=O ZINC000223981608 640592895 /nfs/dbraw/zinc/59/28/95/640592895.db2.gz ULEDPRRTHZZZQU-ZETCQYMHSA-N 0 0 233.275 0.829 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)n2ccnc2)C1 ZINC000166207203 640622792 /nfs/dbraw/zinc/62/27/92/640622792.db2.gz BJJCPVVSMQKBHE-JTQLQIEISA-N 0 0 238.291 0.162 10 0 BCAERN CCONC(=O)N1CCN(C[C@@H](O)CC)CC1 ZINC000166561379 640648656 /nfs/dbraw/zinc/64/86/56/640648656.db2.gz DTBLXYMQVJFREI-JTQLQIEISA-N 0 0 245.323 0.036 10 0 BCAERN COC(=O)[C@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224940376 640650169 /nfs/dbraw/zinc/65/01/69/640650169.db2.gz MUPZCONUQOETNK-WCBMZHEXSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H](NC(=O)C1=COCCO1)[C@H]1CCCO1 ZINC000046218179 640710350 /nfs/dbraw/zinc/71/03/50/640710350.db2.gz SZLWLRCMUBROEO-RKDXNWHRSA-N 0 0 227.260 0.558 10 0 BCAERN OC[C@@H]1COCCN1c1ncnc2c1CCC2 ZINC000168739539 640822874 /nfs/dbraw/zinc/82/28/74/640822874.db2.gz LCNAQADYRJKQAS-SECBINFHSA-N 0 0 235.287 0.163 10 0 BCAERN CO[C@@H](c1noc([C@H]2COCCN2)n1)C1CC1 ZINC000227333058 640828089 /nfs/dbraw/zinc/82/80/89/640828089.db2.gz FGIJTUJAZZIRQT-RKDXNWHRSA-N 0 0 239.275 0.828 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CCC1CCC1 ZINC000349876022 640834357 /nfs/dbraw/zinc/83/43/57/640834357.db2.gz PUVFWXQFZQSYQO-RKDXNWHRSA-N 0 0 235.349 0.865 10 0 BCAERN Cn1cc(COc2cccnc2F)nn1 ZINC000227772220 640848322 /nfs/dbraw/zinc/84/83/22/640848322.db2.gz MSQMKXNJLSONOV-UHFFFAOYSA-N 0 0 208.196 0.928 10 0 BCAERN CCC1(CNC(=O)[C@H](N)CC(N)=O)CCCC1 ZINC000227806369 640849695 /nfs/dbraw/zinc/84/96/95/640849695.db2.gz RZABTOMBTVRJEZ-SECBINFHSA-N 0 0 241.335 0.276 10 0 BCAERN CCCCOC[C@H](O)CN1CC(O)(C(C)C)C1 ZINC000227913217 640854158 /nfs/dbraw/zinc/85/41/58/640854158.db2.gz QLOKAPRHYZNZBR-GFCCVEGCSA-N 0 0 245.363 0.867 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)(C)OC)C[C@@H]1C ZINC000228303404 640868943 /nfs/dbraw/zinc/86/89/43/640868943.db2.gz HPJQOWDYLURRBK-IUCAKERBSA-N 0 0 243.303 0.679 10 0 BCAERN O=c1c(-c2cccs2)cnc2n1[C@@H](O)CN2 ZINC000675062855 640950614 /nfs/dbraw/zinc/95/06/14/640950614.db2.gz RIIUAOVGUCCVTH-QMMMGPOBSA-N 0 0 235.268 0.888 10 0 BCAERN O=Cc1ccc(F)c(F)c1N1CC(O)C1 ZINC000675063989 640959734 /nfs/dbraw/zinc/95/97/34/640959734.db2.gz DFRQAZDHCKQGBX-UHFFFAOYSA-N 0 0 213.183 0.958 10 0 BCAERN O=Cc1ccc(N2CCC[C@H]2CO)cn1 ZINC000675064422 640962795 /nfs/dbraw/zinc/96/27/95/640962795.db2.gz INPSFOIFHBOBTI-NSHDSACASA-N 0 0 206.245 0.855 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC(C)C ZINC000171228776 640964988 /nfs/dbraw/zinc/96/49/88/640964988.db2.gz NZULDEUWUZSULQ-JGVFFNPUSA-N 0 0 200.234 0.995 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC(F)(F)F ZINC000171229013 640965003 /nfs/dbraw/zinc/96/50/03/640965003.db2.gz RHXWKEBKWCNVGH-WHFBIAKZSA-N 0 0 226.150 0.901 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC(F)(F)F ZINC000171229018 640965598 /nfs/dbraw/zinc/96/55/98/640965598.db2.gz RHXWKEBKWCNVGH-RFZPGFLSSA-N 0 0 226.150 0.901 10 0 BCAERN CCSCCOC(=O)[C@H]1CNC(=O)C1 ZINC000171483403 640979006 /nfs/dbraw/zinc/97/90/06/640979006.db2.gz QANQKHXZZHIUFK-SSDOTTSWSA-N 0 0 217.290 0.419 10 0 BCAERN COC[C@@H](C)C(=O)NCCCN1CCOC1=O ZINC000171542727 640989964 /nfs/dbraw/zinc/98/99/64/640989964.db2.gz UGVQNJPODZACLU-SECBINFHSA-N 0 0 244.291 0.227 10 0 BCAERN C[C@H]1CN(C(=O)N2CCCCC2)C[C@@H](CO)O1 ZINC000229952298 640998415 /nfs/dbraw/zinc/99/84/15/640998415.db2.gz NPNVKTCCHBCQNQ-QWRGUYRKSA-N 0 0 242.319 0.674 10 0 BCAERN [NH3+][C@H](CC(F)(F)C(F)(F)F)C(=O)[O-] ZINC000061893035 641005094 /nfs/dbraw/zinc/00/50/94/641005094.db2.gz WDXQGHPDMGJLFY-UWTATZPHSA-N 0 0 207.098 0.986 10 0 BCAERN Nc1cc([C@H]2CCCOC2)nn1CCO ZINC000062236512 641027913 /nfs/dbraw/zinc/02/79/13/641027913.db2.gz LLTTYTYBBIPSHR-QMMMGPOBSA-N 0 0 211.265 0.352 10 0 BCAERN CC(C)OC(=O)N[C@H]1CCN(C)C1=O ZINC000230229487 641040536 /nfs/dbraw/zinc/04/05/36/641040536.db2.gz HLAQZVCXVRSUEG-ZETCQYMHSA-N 0 0 200.238 0.352 10 0 BCAERN C[NH2+][C@@H](CCn1cnc(C)c1C)C(=O)[O-] ZINC000062538658 641056157 /nfs/dbraw/zinc/05/61/57/641056157.db2.gz AJXJUAPKLRWBSA-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN CNc1cc(N2CCC[C@@H]2CO)ncn1 ZINC000087821235 641056229 /nfs/dbraw/zinc/05/62/29/641056229.db2.gz REUHLNJFPSRAMY-MRVPVSSYSA-N 0 0 208.265 0.479 10 0 BCAERN CCOC(=O)[C@@H](CCn1ccnc1C)NC ZINC000062535106 641057898 /nfs/dbraw/zinc/05/78/98/641057898.db2.gz IKGPHMUWEGKLMH-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN O=C([O-])[C@H](CCn1ccnc1)[NH2+]C1CC1 ZINC000062534913 641058012 /nfs/dbraw/zinc/05/80/12/641058012.db2.gz PKIUWWOVJMPLCH-VIFPVBQESA-N 0 0 209.249 0.478 10 0 BCAERN Cc1nccn1CC[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000062535097 641058158 /nfs/dbraw/zinc/05/81/58/641058158.db2.gz QEAVKKKMHPLUBY-SNVBAGLBSA-N 0 0 223.276 0.787 10 0 BCAERN CC[NH2+][C@H](CCn1cc(C)cn1)C(=O)[O-] ZINC000062535944 641059615 /nfs/dbraw/zinc/05/96/15/641059615.db2.gz DZYPIAQBZIVKRM-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN CCc1nccn1CC[C@H]([NH2+]C)C(=O)[O-] ZINC000062537362 641059624 /nfs/dbraw/zinc/05/96/24/641059624.db2.gz BHIFNHRTZGGTMF-QMMMGPOBSA-N 0 0 211.265 0.508 10 0 BCAERN CCN[C@@H](CCn1cncn1)C(=O)OCC ZINC000062535715 641059997 /nfs/dbraw/zinc/05/99/97/641059997.db2.gz KPTABHXMJPSPNU-VIFPVBQESA-N 0 0 226.280 0.209 10 0 BCAERN CC[C@H](C)NC(=O)[C@H]1COC(=O)N1C ZINC000062618277 641065239 /nfs/dbraw/zinc/06/52/39/641065239.db2.gz CZGXEEGUKYLTLQ-NKWVEPMBSA-N 0 0 200.238 0.352 10 0 BCAERN COC1CC(NC(=O)N[C@H]2CCOC2)C1 ZINC000230618327 641070924 /nfs/dbraw/zinc/07/09/24/641070924.db2.gz UNWCGLUWITTYHY-UEJVZZJDSA-N 0 0 214.265 0.252 10 0 BCAERN COC(=O)c1cncc(NC2CC(OC)C2)n1 ZINC000230596978 641071147 /nfs/dbraw/zinc/07/11/47/641071147.db2.gz GKPGAHRFPQREOR-UHFFFAOYSA-N 0 0 237.259 0.853 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCCOCCO ZINC000230767698 641092872 /nfs/dbraw/zinc/09/28/72/641092872.db2.gz UHMAFILUWYNHHS-GHMZBOCLSA-N 0 0 245.319 0.317 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCOCCO ZINC000230767690 641094499 /nfs/dbraw/zinc/09/44/99/641094499.db2.gz UHMAFILUWYNHHS-QWRGUYRKSA-N 0 0 245.319 0.317 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)c1c(N)cnn1C ZINC000087872550 641111221 /nfs/dbraw/zinc/11/12/21/641111221.db2.gz KRFJVIQBOGCUPA-QMMMGPOBSA-N 0 0 238.291 0.253 10 0 BCAERN Cc1nn(CCCS(C)(=O)=O)c(C)c1N ZINC000063015013 641117115 /nfs/dbraw/zinc/11/71/15/641117115.db2.gz VBBYOCDBKFLBDI-UHFFFAOYSA-N 0 0 231.321 0.517 10 0 BCAERN CCNS(=O)(=O)CCNC(=O)OC(C)C ZINC000230993026 641119982 /nfs/dbraw/zinc/11/99/82/641119982.db2.gz SDOAQENLKJUVPB-UHFFFAOYSA-N 0 0 238.309 0.060 10 0 BCAERN COC(=O)[C@@H](N)Cn1ncc2ccccc21 ZINC000050528099 641174903 /nfs/dbraw/zinc/17/49/03/641174903.db2.gz IYXNLTGPQVPHGV-VIFPVBQESA-N 0 0 219.244 0.537 10 0 BCAERN Cc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])nc1 ZINC000088136445 641317694 /nfs/dbraw/zinc/31/76/94/641317694.db2.gz NEAPJOYIAZAFGL-BDAKNGLRSA-N 0 0 206.245 0.778 10 0 BCAERN C[NH+]1CCN(c2nccc(C(=O)[O-])c2N)CC1 ZINC000088796923 641390424 /nfs/dbraw/zinc/39/04/24/641390424.db2.gz BKESXSOCRUHSRK-UHFFFAOYSA-N 0 0 236.275 0.114 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CCS(C)(=O)=O)O1 ZINC000152087734 641514699 /nfs/dbraw/zinc/51/46/99/641514699.db2.gz GNPSJMUICOESEN-IUCAKERBSA-N 0 0 249.332 0.057 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCS(C)(=O)=O)O1 ZINC000152087651 641515442 /nfs/dbraw/zinc/51/54/42/641515442.db2.gz GNPSJMUICOESEN-BDAKNGLRSA-N 0 0 249.332 0.057 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)O[C@H](C)C1CCOCC1 ZINC000156086066 641592597 /nfs/dbraw/zinc/59/25/97/641592597.db2.gz KFZZJHVKQLHSTQ-DTWKUNHWSA-N 0 0 243.303 0.869 10 0 BCAERN O=C(OCC(F)(F)C(F)F)[C@H]1CNC(=O)C1 ZINC000157508262 641620775 /nfs/dbraw/zinc/62/07/75/641620775.db2.gz NQZHWAJQXWVFIB-SCSAIBSYSA-N 0 0 243.156 0.566 10 0 BCAERN COCC(COC)OC(=O)[C@H]1CC[C@@H](C)O1 ZINC000158706818 641645886 /nfs/dbraw/zinc/64/58/86/641645886.db2.gz SYRCNVVGBKXFCX-PSASIEDQSA-N 0 0 232.276 0.759 10 0 BCAERN CC(=O)[C@@H]1C[C@H](C(=O)O[C@@H](C)C(N)=O)C1(C)C ZINC000158719957 641646403 /nfs/dbraw/zinc/64/64/03/641646403.db2.gz ZKXVSWKYGQUIKZ-XHNCKOQMSA-N 0 0 241.287 0.655 10 0 BCAERN CO[C@H](C)CCC(=O)N1CCOC[C@H]1CO ZINC000159141971 641667405 /nfs/dbraw/zinc/66/74/05/641667405.db2.gz QPCWKFWIEBSJKW-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN O=C(CC1CCCC1)N1CCOC[C@H]1CO ZINC000159148065 641668357 /nfs/dbraw/zinc/66/83/57/641668357.db2.gz FTZIBPSAUNNUJT-LLVKDONJSA-N 0 0 227.304 0.786 10 0 BCAERN CCCCCC(=O)N1CCOC[C@@H]1CO ZINC000159166663 641670513 /nfs/dbraw/zinc/67/05/13/641670513.db2.gz UTYHZQMLOPHJEF-JTQLQIEISA-N 0 0 215.293 0.786 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N(C)C1CC1)C(=O)[O-] ZINC000049306359 641713883 /nfs/dbraw/zinc/71/38/83/641713883.db2.gz WCMQGLHPGMGBBB-VIFPVBQESA-N 0 0 228.292 0.450 10 0 BCAERN COC[C@H](C)C(=O)O[C@@H]1CCO[C@@H]1C ZINC000187743519 641721913 /nfs/dbraw/zinc/72/19/13/641721913.db2.gz CLGAJBYPLZSTPX-DJLDLDEBSA-N 0 0 202.250 0.990 10 0 BCAERN COC[C@H](C)C(=O)O[C@H]1CCO[C@H]1C ZINC000187743572 641722634 /nfs/dbraw/zinc/72/26/34/641722634.db2.gz CLGAJBYPLZSTPX-CIUDSAMLSA-N 0 0 202.250 0.990 10 0 BCAERN CC[C@H](CC#N)OC(=O)[C@@H]1CNC(=O)C1 ZINC000188014811 641741003 /nfs/dbraw/zinc/74/10/03/641741003.db2.gz ZOMFPKUVUKFEBI-JGVFFNPUSA-N 0 0 210.233 0.358 10 0 BCAERN CC[C@@H](CC#N)OC(=O)[C@@H]1CNC(=O)C1 ZINC000188014788 641741346 /nfs/dbraw/zinc/74/13/46/641741346.db2.gz ZOMFPKUVUKFEBI-YUMQZZPRSA-N 0 0 210.233 0.358 10 0 BCAERN Cc1c(F)ncnc1NC[C@H]1CC(=O)N(C)C1 ZINC000723371519 711509367 /nfs/dbraw/zinc/50/93/67/711509367.db2.gz VUSXCCAQAAEWQX-MRVPVSSYSA-N 0 0 238.266 0.814 10 0 BCAERN Cc1n[nH]nc1C(=O)N1CCN2CCCC[C@H]2C1 ZINC000188790434 641766809 /nfs/dbraw/zinc/76/68/09/641766809.db2.gz RBFMKFMLBBPWAN-JTQLQIEISA-N 0 0 249.318 0.423 10 0 BCAERN CO[C@@H]1CC(=O)N(CN2C[C@H](C)O[C@@H](C)C2)C1 ZINC000189024914 641784878 /nfs/dbraw/zinc/78/48/78/641784878.db2.gz FQLXDXMPIXELBV-GARJFASQSA-N 0 0 242.319 0.300 10 0 BCAERN CO[C@@H]1CC(=O)N(CN2CCS[C@@H](C)C2)C1 ZINC000189125862 641788452 /nfs/dbraw/zinc/78/84/52/641788452.db2.gz MJRFYQDEBVRVDR-VHSXEESVSA-N 0 0 244.360 0.629 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccccc1O ZINC000076640910 641820408 /nfs/dbraw/zinc/82/04/08/641820408.db2.gz IFIKXMUAZCUXJB-RKDXNWHRSA-N 0 0 207.229 0.780 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCCOC(N)=O ZINC000189970038 641828001 /nfs/dbraw/zinc/82/80/01/641828001.db2.gz RZIVVZNBCLAHLX-SFYZADRCSA-N 0 0 230.264 0.013 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCS(C)(=O)=O ZINC000077365988 641850783 /nfs/dbraw/zinc/85/07/83/641850783.db2.gz VXIZPIAZOAUNSS-RKDXNWHRSA-N 0 0 221.322 0.140 10 0 BCAERN CCC(=O)CCN1CCN(C[C@@H](O)CC)CC1 ZINC000190253898 641853729 /nfs/dbraw/zinc/85/37/29/641853729.db2.gz RKDQWYKBHQYKFJ-ZDUSSCGKSA-N 0 0 242.363 0.744 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCCN1CCOC1=O ZINC000077527310 641862027 /nfs/dbraw/zinc/86/20/27/641862027.db2.gz SHXUYNPFIPPWTK-DTWKUNHWSA-N 0 0 241.291 0.536 10 0 BCAERN C[C@H](C#N)NC(=O)[C@H]1CC(c2cccnc2)=NO1 ZINC000190401283 641863883 /nfs/dbraw/zinc/86/38/83/641863883.db2.gz YCMZJGBZGKRZQX-LDYMZIIASA-N 0 0 244.254 0.603 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NNC(=O)N(C)C ZINC000190652442 641878096 /nfs/dbraw/zinc/87/80/96/641878096.db2.gz MEXHARCWVZTVQG-SFYZADRCSA-N 0 0 229.280 0.104 10 0 BCAERN CC(C)n1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000232864138 641884948 /nfs/dbraw/zinc/88/49/48/641884948.db2.gz CUYOGPXEOAMCDE-UWVGGRQHSA-N 0 0 223.276 0.852 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NOC[C@@H]1CCOC1 ZINC000190885389 641892648 /nfs/dbraw/zinc/89/26/48/641892648.db2.gz ACVFREAMCIJDOK-AXFHLTTASA-N 0 0 243.303 0.886 10 0 BCAERN COC[C@H](C)C(=O)NCC1(C)OCCCO1 ZINC000191108690 641902716 /nfs/dbraw/zinc/90/27/16/641902716.db2.gz YASXUAPVYBNBJJ-VIFPVBQESA-N 0 0 231.292 0.538 10 0 BCAERN O=C(NC[C@H]1CC[C@@H](O)C1)N1CCOCC1 ZINC000191438101 641920172 /nfs/dbraw/zinc/92/01/72/641920172.db2.gz OXOJPTBIWYIMOF-VHSXEESVSA-N 0 0 228.292 0.189 10 0 BCAERN CC(=O)NCC(=O)O[C@@H](C)C1CCOCC1 ZINC000154083939 641956450 /nfs/dbraw/zinc/95/64/50/641956450.db2.gz NYIRPAJDZVTFCE-QMMMGPOBSA-N 0 0 229.276 0.481 10 0 BCAERN CCOC(=O)COC(=O)[C@@H]1CCCO[C@H]1C ZINC000192104920 641961271 /nfs/dbraw/zinc/96/12/71/641961271.db2.gz IIPSJJHGRCJLDH-DTWKUNHWSA-N 0 0 230.260 0.908 10 0 BCAERN COC(=O)COC(=O)[C@H]1CCCO[C@H]1C ZINC000192105519 641961589 /nfs/dbraw/zinc/96/15/89/641961589.db2.gz MMCGGHARXMXCBP-YUMQZZPRSA-N 0 0 216.233 0.518 10 0 BCAERN CC(C)(C)[C@@H](C#N)OC(=O)[C@H]1CNC(=O)C1 ZINC000154516593 642119654 /nfs/dbraw/zinc/11/96/54/642119654.db2.gz QRXYDQZCPNRXFC-HTQZYQBOSA-N 0 0 224.260 0.604 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1cnc(N)nc1 ZINC000050650876 642312647 /nfs/dbraw/zinc/31/26/47/642312647.db2.gz FSPWEWLEHWTFFJ-SSDOTTSWSA-N 0 0 244.320 0.382 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCSC ZINC000174880292 642329734 /nfs/dbraw/zinc/32/97/34/642329734.db2.gz OLDUKLUZVYGPOX-BQBZGAKWSA-N 0 0 218.274 0.702 10 0 BCAERN COC(=O)N[C@@H](C(=O)N1CCCO1)C(C)C ZINC000154988281 642344001 /nfs/dbraw/zinc/34/40/01/642344001.db2.gz OHLNFQGTASJEQH-MRVPVSSYSA-N 0 0 230.264 0.531 10 0 BCAERN CS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250960125 642399628 /nfs/dbraw/zinc/39/96/28/642399628.db2.gz UYKQWZWUAPQVFN-AYMMMOKOSA-N 0 0 231.317 0.193 10 0 BCAERN CCN(C)C(=O)Cn1nc(C)c(N)c1C ZINC000037115699 642432228 /nfs/dbraw/zinc/43/22/28/642432228.db2.gz YPTUALRAZSZZGE-UHFFFAOYSA-N 0 0 210.281 0.560 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)[C@H]1CCOC1 ZINC000247332320 642444585 /nfs/dbraw/zinc/44/45/85/642444585.db2.gz YSQJYDZMPZPJEG-CIUDSAMLSA-N 0 0 227.260 0.091 10 0 BCAERN OC[C@H](O)CSCOC1CCCC1 ZINC000308167439 642477637 /nfs/dbraw/zinc/47/76/37/642477637.db2.gz ZXGUCNZEQHCKKY-QMMMGPOBSA-N 0 0 206.307 0.990 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NNC(=O)C(C)(C)C ZINC000188779126 642519824 /nfs/dbraw/zinc/51/98/24/642519824.db2.gz RVUWGFCAROZDMZ-RKDXNWHRSA-N 0 0 242.319 0.995 10 0 BCAERN Nc1nc(Cl)cc(N2CC[C@@H](CCO)C2)n1 ZINC000078366276 642661239 /nfs/dbraw/zinc/66/12/39/642661239.db2.gz QGQNGDXXSYQBPV-ZETCQYMHSA-N 0 0 242.710 0.921 10 0 BCAERN CC(=O)N(C)CC(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175232093 642663403 /nfs/dbraw/zinc/66/34/03/642663403.db2.gz YSUXIQOBZAVLCV-WCBMZHEXSA-N 0 0 229.276 0.433 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)[C@@H]1CCOC1 ZINC000175249879 642665844 /nfs/dbraw/zinc/66/58/44/642665844.db2.gz YSQJYDZMPZPJEG-DJLDLDEBSA-N 0 0 227.260 0.091 10 0 BCAERN CCOCC(=O)O[C@H](C)[C@H]1CCOC1 ZINC000175289255 642670858 /nfs/dbraw/zinc/67/08/58/642670858.db2.gz SFPZSWKWWGRXDO-BDAKNGLRSA-N 0 0 202.250 0.991 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C(F)F)C1 ZINC000233468466 642672339 /nfs/dbraw/zinc/67/23/39/642672339.db2.gz RZDGXUYVMRSEGU-ZETCQYMHSA-N 0 0 222.235 0.088 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CCO[C@H]1CC ZINC000233677093 642685335 /nfs/dbraw/zinc/68/53/35/642685335.db2.gz AIOIEYRAKOJBCS-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN CC[C@@H](CO)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233872420 642704279 /nfs/dbraw/zinc/70/42/79/642704279.db2.gz QSMWSHOOMVYREF-IVZWLZJFSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCCO ZINC000233938967 642709670 /nfs/dbraw/zinc/70/96/70/642709670.db2.gz HVHNOANBZZQELB-UWVGGRQHSA-N 0 0 215.293 0.690 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC1(O)CCC1 ZINC000233938514 642710878 /nfs/dbraw/zinc/71/08/78/642710878.db2.gz OQLHEMROMNEYIU-UWVGGRQHSA-N 0 0 227.304 0.833 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC[C@@H](C)O ZINC000233939442 642710970 /nfs/dbraw/zinc/71/09/70/642710970.db2.gz VNEXPGUXCJGNQV-UTLUCORTSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)C(=O)OC ZINC000233942041 642711647 /nfs/dbraw/zinc/71/16/47/642711647.db2.gz OEVTWBKNNLEOEU-CIUDSAMLSA-N 0 0 229.276 0.479 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(N)=O)CO1 ZINC000306416948 642743759 /nfs/dbraw/zinc/74/37/59/642743759.db2.gz XIHKSIXULKYOJW-HTQZYQBOSA-N 0 0 244.291 0.402 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Oc2cnn(C)c2)O1 ZINC000179929667 642756579 /nfs/dbraw/zinc/75/65/79/642756579.db2.gz REJJSLVLMUNCSP-IONNQARKSA-N 0 0 210.233 0.893 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Oc2cnn(C)c2)O1 ZINC000179929682 642757836 /nfs/dbraw/zinc/75/78/36/642757836.db2.gz REJJSLVLMUNCSP-APPZFPTMSA-N 0 0 210.233 0.893 10 0 BCAERN CON(Cc1ccccc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000180844071 642816505 /nfs/dbraw/zinc/81/65/05/642816505.db2.gz ZHCWUYBNYDFLOH-NSHDSACASA-N 0 0 248.282 0.713 10 0 BCAERN CON(Cc1ccccc1)C(=O)[C@H]1CNC(=O)C1 ZINC000180844055 642816797 /nfs/dbraw/zinc/81/67/97/642816797.db2.gz ZHCWUYBNYDFLOH-LLVKDONJSA-N 0 0 248.282 0.713 10 0 BCAERN CCCc1nccn1CC[C@H]([NH2+]C)C(=O)[O-] ZINC000069964611 642946499 /nfs/dbraw/zinc/94/64/99/642946499.db2.gz SNUWVUZTPIJQPE-VIFPVBQESA-N 0 0 225.292 0.898 10 0 BCAERN COC(=O)[C@@H](N)Cn1cc(C(F)(F)F)cn1 ZINC000070019383 642957279 /nfs/dbraw/zinc/95/72/79/642957279.db2.gz WFHSPRRYZKLEEO-LURJTMIESA-N 0 0 237.181 0.402 10 0 BCAERN CCCN[C@@H](Cn1nccc1C)C(=O)OC ZINC000070686816 643059084 /nfs/dbraw/zinc/05/90/84/643059084.db2.gz LEPMHBPGJHVJGV-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@](C)(Cn1ccc(C)n1)C(=O)OC ZINC000070686297 643059765 /nfs/dbraw/zinc/05/97/65/643059765.db2.gz WSQGUYUCTWVULL-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@@H](CCn1ccc(C)n1)C(=O)OC ZINC000070686671 643059902 /nfs/dbraw/zinc/05/99/02/643059902.db2.gz BBIFRHVBOGVFSB-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1nccs1 ZINC000306537168 643176977 /nfs/dbraw/zinc/17/69/77/643176977.db2.gz NSLUFHRLCGUAIN-WDSKDSINSA-N 0 0 200.263 0.642 10 0 BCAERN N#CC1(COC(=O)[C@H]2CNC(=O)C2)CCC1 ZINC000183905621 643180787 /nfs/dbraw/zinc/18/07/87/643180787.db2.gz HYHCEMKTOYUHIN-MRVPVSSYSA-N 0 0 222.244 0.360 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cnc(Cl)cn1 ZINC000306740599 643225040 /nfs/dbraw/zinc/22/50/40/643225040.db2.gz CHGRRLZPRVFTDU-WDSKDSINSA-N 0 0 229.667 0.629 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCCC[C@@H]2OC ZINC000234830045 643229666 /nfs/dbraw/zinc/22/96/66/643229666.db2.gz TUGNPTQIUATVIZ-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CC[C@H](CO)Nc1cnn(CCOCCO)c1 ZINC000757132739 643259199 /nfs/dbraw/zinc/25/91/99/643259199.db2.gz QQVQIMAPCNNYKR-SNVBAGLBSA-N 0 0 243.307 0.075 10 0 BCAERN CCC[C@@H]([NH2+][C@@H]1CCN(C(C)C)C1=O)C(=O)[O-] ZINC000185053743 643262722 /nfs/dbraw/zinc/26/27/22/643262722.db2.gz OUBIASUBPMLTII-NXEZZACHSA-N 0 0 242.319 0.839 10 0 BCAERN CON(C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000185354673 643300196 /nfs/dbraw/zinc/30/01/96/643300196.db2.gz UBQCMWLSPMIXNO-HTQZYQBOSA-N 0 0 202.254 0.757 10 0 BCAERN Cc1cccc(N)c1N1CC[C@H]1C(N)=O ZINC000757142238 643303759 /nfs/dbraw/zinc/30/37/59/643303759.db2.gz FPMTWJQOVKNAFL-VIFPVBQESA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cccc(F)c1N ZINC000757154603 643346897 /nfs/dbraw/zinc/34/68/97/643346897.db2.gz ZLXRIHAFJQOBST-QMMMGPOBSA-N 0 0 209.224 0.472 10 0 BCAERN C[C@@H]1SCC[C@@]12C[NH2+]C[C@@H]2C(=O)[O-] ZINC000757183753 643358768 /nfs/dbraw/zinc/35/87/68/643358768.db2.gz GERLKQAKIDLKGC-LKEWCRSYSA-N 0 0 201.291 0.802 10 0 BCAERN CC(=O)[C@@H]1CCCN(CCS(C)(=O)=O)C1 ZINC000082644545 643358955 /nfs/dbraw/zinc/35/89/55/643358955.db2.gz XVWDTFWWWIUIBY-SNVBAGLBSA-N 0 0 233.333 0.332 10 0 BCAERN CCC(CC)C(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000757192113 643364565 /nfs/dbraw/zinc/36/45/65/643364565.db2.gz HVIGQNJZELWCCQ-ZJUUUORDSA-N 0 0 242.319 0.602 10 0 BCAERN CN[C@@](C)(C[C@H](C)n1cccn1)C(=O)OC ZINC000082800420 643382894 /nfs/dbraw/zinc/38/28/94/643382894.db2.gz HTSMZGFSCZHFHN-ONGXEEELSA-N 0 0 225.292 0.985 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCc2ccnn2C)O1 ZINC000185896812 643410442 /nfs/dbraw/zinc/41/04/42/643410442.db2.gz RQSWPMLSWLLZKA-MWLCHTKSSA-N 0 0 237.303 0.646 10 0 BCAERN NC(=O)[C@H]([NH3+])Cc1ccc(Br)s1 ZINC000083144697 643416185 /nfs/dbraw/zinc/41/61/85/643416185.db2.gz MFWXQOFWCJRMFG-RXMQYKEDSA-N 0 0 249.133 0.866 10 0 BCAERN NC(=O)[C@H]([NH3+])Cc1sccc1Br ZINC000083144796 643417130 /nfs/dbraw/zinc/41/71/30/643417130.db2.gz RMXNFUMIOCVNPY-RXMQYKEDSA-N 0 0 249.133 0.866 10 0 BCAERN C[NH2+][C@@](Cn1cc(Cl)cn1)(C(=O)[O-])C1CC1 ZINC000068943218 643432124 /nfs/dbraw/zinc/43/21/24/643432124.db2.gz OYPAWBOGHUDSFH-SNVBAGLBSA-N 0 0 243.694 0.989 10 0 BCAERN C#CCC(C)(C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000186078263 643436575 /nfs/dbraw/zinc/43/65/75/643436575.db2.gz PRDGWBYLZGWNMH-SNVBAGLBSA-N 0 0 238.331 0.923 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CC(O)(CC)C1 ZINC000234124134 643496684 /nfs/dbraw/zinc/49/66/84/643496684.db2.gz CENGUEDCMPCONF-NXEZZACHSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(CCO)C1CC1 ZINC000234123179 643497614 /nfs/dbraw/zinc/49/76/14/643497614.db2.gz XYLRPWVVPYXKHY-GHMZBOCLSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CC[C@H](O)C1 ZINC000234130977 643507236 /nfs/dbraw/zinc/50/72/36/643507236.db2.gz SKFGNIWFMRMTKG-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCOCC1 ZINC000234129678 643508025 /nfs/dbraw/zinc/50/80/25/643508025.db2.gz HYPXNKANAOITAA-NXEZZACHSA-N 0 0 213.277 0.660 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCN(C)CC1 ZINC000234128788 643508119 /nfs/dbraw/zinc/50/81/19/643508119.db2.gz UKBYAZNVPLLRHL-GHMZBOCLSA-N 0 0 226.320 0.576 10 0 BCAERN CCc1c(N)n[nH]c1-c1ccc(=O)[nH]n1 ZINC000234138533 643518896 /nfs/dbraw/zinc/51/88/96/643518896.db2.gz JMBUZSYOSXWUDA-UHFFFAOYSA-N 0 0 205.221 0.305 10 0 BCAERN C[C@@H]1C[C@@H]1c1noc([C@@H]2COCCN2)n1 ZINC000083876572 643543519 /nfs/dbraw/zinc/54/35/19/643543519.db2.gz HOKLKINWELJXIN-CSMHCCOUSA-N 0 0 209.249 0.854 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H](C)[C@H](C)O ZINC000346429185 643564863 /nfs/dbraw/zinc/56/48/63/643564863.db2.gz YNDZMUPOGDSKRV-HLTSFMKQSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cncs1 ZINC000307691464 643579501 /nfs/dbraw/zinc/57/95/01/643579501.db2.gz QAMNPBOIKPWXOY-NTSWFWBYSA-N 0 0 200.263 0.642 10 0 BCAERN NC(=O)c1nc2n(n1)[C@H]1CCCC[C@@H]1CN2 ZINC000236181056 643608793 /nfs/dbraw/zinc/60/87/93/643608793.db2.gz VYBRTJRMJSFYLI-RQJHMYQMSA-N 0 0 221.264 0.534 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H]1CCC[C@@H]1CN2 ZINC000236181364 643609067 /nfs/dbraw/zinc/60/90/67/643609067.db2.gz QSRLJMLCIXOENG-PHDIDXHHSA-N 0 0 207.237 0.144 10 0 BCAERN COC(=O)[C@@H](N)CCOC(F)(F)F ZINC000084178207 643647521 /nfs/dbraw/zinc/64/75/21/643647521.db2.gz PCPDNCXULRGFQB-BYPYZUCNSA-N 0 0 201.144 0.413 10 0 BCAERN Nc1cn(COCC(F)(F)F)ccc1=O ZINC000236339856 643650380 /nfs/dbraw/zinc/65/03/80/643650380.db2.gz ORWCEMAYGMXPAN-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)C(F)(F)F ZINC000084227198 643654108 /nfs/dbraw/zinc/65/41/08/643654108.db2.gz BQIQXKBXRAQTQG-RITPCOANSA-N 0 0 211.183 0.826 10 0 BCAERN Cn1cc([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)cn1 ZINC000756955671 643666426 /nfs/dbraw/zinc/66/64/26/643666426.db2.gz MUNFCTWUODWTMO-YUMQZZPRSA-N 0 0 209.249 0.198 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)N1CCOCC1 ZINC000085696636 643768852 /nfs/dbraw/zinc/76/88/52/643768852.db2.gz WSNULNWDMZDMSR-UWVGGRQHSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(NCC1CC(O)C1)N1CCCCC1 ZINC000085962475 643866522 /nfs/dbraw/zinc/86/65/22/643866522.db2.gz VVEJYLKFRXGKBG-UHFFFAOYSA-N 0 0 212.293 0.953 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)OCCCNC(N)=O ZINC000192233888 644139082 /nfs/dbraw/zinc/13/90/82/644139082.db2.gz AKAUQRRSNXNGID-DTWKUNHWSA-N 0 0 244.291 0.403 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1CSC(=O)N1 ZINC000073923108 644145881 /nfs/dbraw/zinc/14/58/81/644145881.db2.gz CJTQNQAHBZMYAL-RNJXMRFFSA-N 0 0 244.316 0.447 10 0 BCAERN CCOC(=O)[C@H](C)NCc1cnn(C)c1C ZINC000086552018 644148325 /nfs/dbraw/zinc/14/83/25/644148325.db2.gz HYKXMRRVZVQDFZ-QMMMGPOBSA-N 0 0 225.292 0.770 10 0 BCAERN C[C@@H](OC(=O)Cc1cnn(C)c1)[C@H]1CCOC1 ZINC000079177781 644158825 /nfs/dbraw/zinc/15/88/25/644158825.db2.gz NZPVLZAJUYRPIS-KOLCDFICSA-N 0 0 238.287 0.931 10 0 BCAERN CCOC(CSC[C@H](O)CO)OCC ZINC000086661005 644161257 /nfs/dbraw/zinc/16/12/57/644161257.db2.gz YGAKKECRODOFFF-MRVPVSSYSA-N 0 0 224.322 0.472 10 0 BCAERN Cc1noc2ncnc(N3C[C@@H](C)[C@H](CO)C3)c12 ZINC000192550239 644162465 /nfs/dbraw/zinc/16/24/65/644162465.db2.gz YLMJMJVYCBFGJB-APPZFPTMSA-N 0 0 248.286 0.991 10 0 BCAERN Cn1cc([C@@H]2C[C@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000074155921 644273855 /nfs/dbraw/zinc/27/38/55/644273855.db2.gz COUOYPUGZZPXHG-APPZFPTMSA-N 0 0 209.249 0.545 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](c2cncnc2)CC[NH2+]1 ZINC000074182750 644305972 /nfs/dbraw/zinc/30/59/72/644305972.db2.gz DNEYKPFVQVAKMF-IONNQARKSA-N 0 0 207.233 0.397 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)C(F)(F)F ZINC000081562141 644332320 /nfs/dbraw/zinc/33/23/20/644332320.db2.gz TWEGKXNUWFWBBT-NTSWFWBYSA-N 0 0 211.183 0.968 10 0 BCAERN CO[C@@H]1CCC[C@@H](OC(=O)[C@H]2CNC(=O)C2)C1 ZINC000194761815 644345634 /nfs/dbraw/zinc/34/56/34/644345634.db2.gz ZNRLBLRVHVZAJT-OPRDCNLKSA-N 0 0 241.287 0.623 10 0 BCAERN OC[C@H](O)CSC[C@@H](O)c1ccccc1 ZINC000082431690 644377031 /nfs/dbraw/zinc/37/70/31/644377031.db2.gz BKVNNXARBGNMAO-WDEREUQCSA-N 0 0 228.313 0.806 10 0 BCAERN CN(C)c1ccc(NC(=O)C2([NH3+])CC2)cn1 ZINC000083834574 644411034 /nfs/dbraw/zinc/41/10/34/644411034.db2.gz ALFTUKIGHPIWID-UHFFFAOYSA-N 0 0 220.276 0.577 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@H](C)OC ZINC000246002067 644558111 /nfs/dbraw/zinc/55/81/11/644558111.db2.gz PBQBMDYFCJEXMC-XLPZGREQSA-N 0 0 216.233 0.374 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H]1CCC[C@H]1OC ZINC000246583952 644597091 /nfs/dbraw/zinc/59/70/91/644597091.db2.gz IHYPYVBDPHCRFR-UTINFBMNSA-N 0 0 242.271 0.906 10 0 BCAERN CN[C@H](C)c1nc([C@H]2CN3CCN2CC3)no1 ZINC000094506375 644719135 /nfs/dbraw/zinc/71/91/35/644719135.db2.gz JTTYTPORRDQBPU-RKDXNWHRSA-N 0 0 237.307 0.022 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccc[nH]2)C[C@H]1C ZINC000094819938 644731139 /nfs/dbraw/zinc/73/11/39/644731139.db2.gz PTOWPEMWPPCIQH-BDAKNGLRSA-N 0 0 236.271 0.896 10 0 BCAERN COc1ccc([C@@H](N)C(F)(F)CO)cn1 ZINC000095682622 644765723 /nfs/dbraw/zinc/76/57/23/644765723.db2.gz NMJFHSWBRKTHQM-MRVPVSSYSA-N 0 0 218.203 0.718 10 0 BCAERN CNC(=O)[C@@H](CC(C)C)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000096112964 644797618 /nfs/dbraw/zinc/79/76/18/644797618.db2.gz CUWRTMLJHVOKIW-VHSXEESVSA-N 0 0 242.319 0.696 10 0 BCAERN CCONC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000251653296 644815181 /nfs/dbraw/zinc/81/51/81/644815181.db2.gz JNNXOTNAEBRNHN-ZJUUUORDSA-N 0 0 245.323 0.034 10 0 BCAERN O=C(c1ccccc1F)N1CCOC[C@@H]1CO ZINC000096644834 644827921 /nfs/dbraw/zinc/82/79/21/644827921.db2.gz HQSVFCNHNLYYCV-VIFPVBQESA-N 0 0 239.246 0.659 10 0 BCAERN O=C(c1ccc(F)cc1)N1CCOC[C@H]1CO ZINC000096644823 644829544 /nfs/dbraw/zinc/82/95/44/644829544.db2.gz YHVREWJTEJFKOZ-LLVKDONJSA-N 0 0 239.246 0.659 10 0 BCAERN C[C@@H]1C[C@H]1c1noc([C@H]2COCCN2)n1 ZINC000252094255 644835172 /nfs/dbraw/zinc/83/51/72/644835172.db2.gz HOKLKINWELJXIN-BWZBUEFSSA-N 0 0 209.249 0.854 10 0 BCAERN CC1(C)CN(C(=O)n2ccnc2)CC[C@H]1O ZINC000303796454 644848280 /nfs/dbraw/zinc/84/82/80/644848280.db2.gz AQJOAPWAOOOJOX-SECBINFHSA-N 0 0 223.276 0.944 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1cc(C(C)(C)O)nn1 ZINC000304276115 644884152 /nfs/dbraw/zinc/88/41/52/644884152.db2.gz WKWLZHUUDRSJGD-VIFPVBQESA-N 0 0 227.308 0.913 10 0 BCAERN CC[S@](=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253010143 644930754 /nfs/dbraw/zinc/93/07/54/644930754.db2.gz BKCRMGQZSWDDJD-OFYUCFFLSA-N 0 0 229.345 0.917 10 0 BCAERN Cn1c(Cl)cnc1C[C@@H]([NH3+])C(=O)[O-] ZINC000300965081 645899027 /nfs/dbraw/zinc/89/90/27/645899027.db2.gz GRNAIJIHJVFQFX-SCSAIBSYSA-N 0 0 203.629 0.028 10 0 BCAERN COc1nc(C)cc(N[C@H](C)[C@H](C)O)n1 ZINC000309083711 711588817 /nfs/dbraw/zinc/58/88/17/711588817.db2.gz UGDYXEMRRRKVET-SFYZADRCSA-N 0 0 211.265 0.975 10 0 BCAERN O[C@@H]1CC[N@H+](CC2(O)CCC2)C[C@@H]1F ZINC000725617309 711667196 /nfs/dbraw/zinc/66/71/96/711667196.db2.gz NTIUODCMDHPXOJ-DTWKUNHWSA-N 0 0 203.257 0.306 10 0 BCAERN C[C@H]1CCC(=O)CN1[C@H]1CCCNC1=O ZINC000725637514 711667559 /nfs/dbraw/zinc/66/75/59/711667559.db2.gz GFSPWJXIVGICON-WPRPVWTQSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@@H]1COCCO1 ZINC000725655266 711668598 /nfs/dbraw/zinc/66/85/98/711668598.db2.gz WZJUARKWMOLHTH-MWLCHTKSSA-N 0 0 213.277 0.455 10 0 BCAERN C[C@@H]1CCC(=O)CN1C[C@H]1COCCO1 ZINC000725655265 711668633 /nfs/dbraw/zinc/66/86/33/711668633.db2.gz WZJUARKWMOLHTH-KOLCDFICSA-N 0 0 213.277 0.455 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@H]1CNC(=O)O1 ZINC000725649210 711668645 /nfs/dbraw/zinc/66/86/45/711668645.db2.gz UUAFMQGJQRCGGO-IONNQARKSA-N 0 0 212.249 0.148 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cncc(Cl)n2)C1 ZINC000309256695 711695980 /nfs/dbraw/zinc/69/59/80/711695980.db2.gz GPMKXFOYKSVKNC-YUMQZZPRSA-N 0 0 243.694 0.716 10 0 BCAERN FC(F)c1nnc(N[C@@H]2CNOC2)s1 ZINC000722488817 711759624 /nfs/dbraw/zinc/75/96/24/711759624.db2.gz FRNGDRXXNLLFIC-GSVOUGTGSA-N 0 0 222.220 0.791 10 0 BCAERN c1nc2c(c(N[C@H]3CNOC3)n1)CCC2 ZINC000722495422 711759806 /nfs/dbraw/zinc/75/98/06/711759806.db2.gz JAXNTFPYKDZLDG-ZETCQYMHSA-N 0 0 206.249 0.281 10 0 BCAERN Cc1cccc(C(=O)N[C@H](C)[C@H](C)O)n1 ZINC000346389312 711803187 /nfs/dbraw/zinc/80/31/87/711803187.db2.gz SQPJRFZAFYSGDP-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN COCCNC(=S)NC1CC(SC)C1 ZINC000707219289 712167143 /nfs/dbraw/zinc/16/71/43/712167143.db2.gz GJHIMUZAMJCCIA-UHFFFAOYSA-N 0 0 234.390 0.991 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)CN(C)C(C)=O)C1 ZINC000707730082 712177069 /nfs/dbraw/zinc/17/70/69/712177069.db2.gz DFQRMLMAGVRQGB-LLVKDONJSA-N 0 0 240.303 0.292 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707830766 712179379 /nfs/dbraw/zinc/17/93/79/712179379.db2.gz AFKNGIXXLGOYJW-MNOVXSKESA-N 0 0 243.303 0.475 10 0 BCAERN COc1ccccc1[C@H](C)NC(=O)CON ZINC000708679995 712196358 /nfs/dbraw/zinc/19/63/58/712196358.db2.gz ASAKXUSRJAYUFT-QMMMGPOBSA-N 0 0 224.260 0.763 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CC23CC3)C[C@H]1CO ZINC000708684856 712196794 /nfs/dbraw/zinc/19/67/94/712196794.db2.gz GZABZIAERKLFTE-UTLUCORTSA-N 0 0 209.289 0.873 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1csc(Cl)n1 ZINC000711043427 712276273 /nfs/dbraw/zinc/27/62/73/712276273.db2.gz XPXRSVAYYLHYPZ-SCSAIBSYSA-N 0 0 247.707 0.742 10 0 BCAERN Cc1ccc(C(=O)N(C)[C@H](C)C(N)=O)c(O)c1 ZINC000711051694 712276743 /nfs/dbraw/zinc/27/67/43/712276743.db2.gz MHKLFMACCXESBY-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@H](C(N)=O)N(C)[C@H](C)C(=O)OC(C)(C)C ZINC000711060363 712277274 /nfs/dbraw/zinc/27/72/74/712277274.db2.gz BUEJROXRTLUQOZ-HTQZYQBOSA-N 0 0 230.308 0.522 10 0 BCAERN CCCCNC(=O)N(C)[C@@H](C)C(N)=O ZINC000711092779 712280026 /nfs/dbraw/zinc/28/00/26/712280026.db2.gz BMMXUCIPBWVOSJ-ZETCQYMHSA-N 0 0 201.270 0.302 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)NC1CCCCC1 ZINC000711093442 712280291 /nfs/dbraw/zinc/28/02/91/712280291.db2.gz IKHQUZSWNUIXLJ-QMMMGPOBSA-N 0 0 227.308 0.834 10 0 BCAERN CCC[C@@H](C(=O)OCC)N(C)[C@@H](C)C(N)=O ZINC000711102776 712281015 /nfs/dbraw/zinc/28/10/15/712281015.db2.gz PWMZXNFDUNRDPY-IUCAKERBSA-N 0 0 230.308 0.524 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@H]1CCOC[C@@H]1O ZINC000711945800 712339959 /nfs/dbraw/zinc/33/99/59/712339959.db2.gz RFVHCOFUJNEIQU-BJDJZHNGSA-N 0 0 239.315 0.689 10 0 BCAERN OC[C@@H](O)CSCCCOC(F)(F)F ZINC000713423139 712459525 /nfs/dbraw/zinc/45/95/25/712459525.db2.gz QOESRYDNGNRMLG-ZCFIWIBFSA-N 0 0 234.239 0.999 10 0 BCAERN COCC1CC(NC(=O)C(OC)OC)C1 ZINC000713996541 712476808 /nfs/dbraw/zinc/47/68/08/712476808.db2.gz VSAYDNRPKJYCBC-UHFFFAOYSA-N 0 0 217.265 0.147 10 0 BCAERN CCCn1cc([C@H](C)N[C@@H]2CCNC2=O)nn1 ZINC000715958230 712545389 /nfs/dbraw/zinc/54/53/89/712545389.db2.gz MAVGKKZYAHALRH-DTWKUNHWSA-N 0 0 237.307 0.227 10 0 BCAERN CC(C)OC(=O)NCC1OCCCO1 ZINC000716361697 712556593 /nfs/dbraw/zinc/55/65/93/712556593.db2.gz ICYRCENXAPHWBO-UHFFFAOYSA-N 0 0 203.238 0.884 10 0 BCAERN Cc1nsc(NC2CC(C(N)=O)C2)n1 ZINC000716745275 712572186 /nfs/dbraw/zinc/57/21/86/712572186.db2.gz LDFVLQWHKRMIHW-UHFFFAOYSA-N 0 0 212.278 0.522 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@](C)(CO)COC ZINC000716958493 712600287 /nfs/dbraw/zinc/60/02/87/712600287.db2.gz SBFLQZHGAUGQNS-NHCYSSNCSA-N 0 0 245.319 0.315 10 0 BCAERN COCCOC(=O)NC[C@H]1CCC[C@H]1O ZINC000379824267 712613251 /nfs/dbraw/zinc/61/32/51/712613251.db2.gz VTOFSKKLYFHSJT-RKDXNWHRSA-N 0 0 217.265 0.520 10 0 BCAERN CC1(CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)OCCO1 ZINC000717272101 712642040 /nfs/dbraw/zinc/64/20/40/712642040.db2.gz XEFLMTMWUGCWAB-ILWJIGKKSA-N 0 0 225.288 0.912 10 0 BCAERN O=C(COC1CC1)N[C@@H]1CCC[C@@H](O)C1 ZINC000717723862 712667447 /nfs/dbraw/zinc/66/74/47/712667447.db2.gz QLGWJPHJLCAPOT-RKDXNWHRSA-N 0 0 213.277 0.585 10 0 BCAERN CC(C)OCCC(=O)N1CCOC[C@@H]1CO ZINC000717725939 712667502 /nfs/dbraw/zinc/66/75/02/712667502.db2.gz ZOXKWHBVDQBZDK-JTQLQIEISA-N 0 0 231.292 0.021 10 0 BCAERN C[C@@H](C(=O)N1CC=CCN1)[C@@H]1CCCO1 ZINC000720545180 712849966 /nfs/dbraw/zinc/84/99/66/712849966.db2.gz ZRGRTGAEZUFPNM-ZJUUUORDSA-N 0 0 210.277 0.705 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H]1C[C@@H](O)C1 ZINC000720905529 712876700 /nfs/dbraw/zinc/87/67/00/712876700.db2.gz ZMCYBXJNRAJMHJ-VLEAKVRGSA-N 0 0 227.304 0.689 10 0 BCAERN COCCOC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000381357836 710627958 /nfs/dbraw/zinc/62/79/58/710627958.db2.gz DDZMVZIIOVTJGZ-ZJUUUORDSA-N 0 0 231.292 0.910 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cc(N)n(C)n1 ZINC000725161982 710754860 /nfs/dbraw/zinc/75/48/60/710754860.db2.gz ALOBLPOZQQCMMC-YUMQZZPRSA-N 0 0 238.291 0.252 10 0 BCAERN Cn1nc(C(=O)NCC[C@H]2CCCO2)cc1N ZINC000725164251 710755637 /nfs/dbraw/zinc/75/56/37/710755637.db2.gz YHOXVWWWZPYATC-MRVPVSSYSA-N 0 0 238.291 0.301 10 0 BCAERN CNc1cc(N2CCn3ccnc3C2)ncn1 ZINC000133136832 710967779 /nfs/dbraw/zinc/96/77/79/710967779.db2.gz ODBKYQVLYVDPID-UHFFFAOYSA-N 0 0 230.275 0.735 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C(C)(C)F)C1 ZINC000380616670 712902047 /nfs/dbraw/zinc/90/20/47/712902047.db2.gz ZLBYZQYBRGVQHC-SECBINFHSA-N 0 0 232.299 0.571 10 0 BCAERN C[C@H](O)CCNC(=O)CCc1cnc(N)s1 ZINC000721333294 710674813 /nfs/dbraw/zinc/67/48/13/710674813.db2.gz UORBUTFJDDRGDH-ZETCQYMHSA-N 0 0 243.332 0.545 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)N2CCSCC2)C1 ZINC000722617427 711455955 /nfs/dbraw/zinc/45/59/55/711455955.db2.gz PYRBPQSYDQGFLP-RKDXNWHRSA-N 0 0 242.344 0.477 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)N2CC(F)C2)C1 ZINC000722627246 711456127 /nfs/dbraw/zinc/45/61/27/711456127.db2.gz LYJJYGZSMKHTCD-HTRCEHHLSA-N 0 0 214.240 0.081 10 0 BCAERN COC(=O)c1cnc(-c2ncc[nH]2)nc1O ZINC000300866691 711477104 /nfs/dbraw/zinc/47/71/04/711477104.db2.gz JMBUGOGILXEJFP-UHFFFAOYSA-N 0 0 220.188 0.359 10 0 BCAERN C[C@H]1C[C@H](O)CN(c2cc(F)ncn2)C1 ZINC000307406924 711480539 /nfs/dbraw/zinc/48/05/39/711480539.db2.gz DVBAXJBHEUTSFV-YUMQZZPRSA-N 0 0 211.240 0.823 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N[C@@H](C)[C@H](C)O ZINC000346378052 711487395 /nfs/dbraw/zinc/48/73/95/711487395.db2.gz BWVOHOKPTBXJTA-RCOVLWMOSA-N 0 0 225.292 0.536 10 0 BCAERN Cc1nc(NC[C@H]2CC(=O)N(C)C2)cc(=O)[nH]1 ZINC000723369077 711508853 /nfs/dbraw/zinc/50/88/53/711508853.db2.gz OKGTZSBYMCJZAQ-MRVPVSSYSA-N 0 0 236.275 0.381 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H]1C[C@H]2COC[C@@H]2O1)C(=O)[O-] ZINC000724563006 711592138 /nfs/dbraw/zinc/59/21/38/711592138.db2.gz NKMLHKSISNPHRO-NAKRPEOUSA-N 0 0 243.303 0.633 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C=C(C)C)C1 ZINC000308909522 711617974 /nfs/dbraw/zinc/61/79/74/711617974.db2.gz MEMDBSVCQUVSOS-UWVGGRQHSA-N 0 0 213.277 0.561 10 0 BCAERN O=C(C1=COCCO1)N1CCC[C@H]1CCCO ZINC000052758028 711636734 /nfs/dbraw/zinc/63/67/34/711636734.db2.gz FJUDJEZIKVXVMG-JTQLQIEISA-N 0 0 241.287 0.638 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NC[C@@H](O)C(C)(C)C)C1 ZINC000718435101 711657633 /nfs/dbraw/zinc/65/76/33/711657633.db2.gz QWTMEHDDKQMSFI-LPEHRKFASA-N 0 0 229.320 0.935 10 0 BCAERN O=C(CNC(=O)N1CCCCC1)NC1CC1 ZINC000135879500 711664164 /nfs/dbraw/zinc/66/41/64/711664164.db2.gz IJCPMOQSOHOPRN-UHFFFAOYSA-N 0 0 225.292 0.461 10 0 BCAERN O=C(/C=C/c1ccccc1)N1CCOC[C@H]1CO ZINC000168535748 711684567 /nfs/dbraw/zinc/68/45/67/711684567.db2.gz WKUMGACTTBVYPM-KTRBRXNASA-N 0 0 247.294 0.920 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NN1CCOCC1 ZINC000191977299 711707637 /nfs/dbraw/zinc/70/76/37/711707637.db2.gz DQNIVYFLYWOTKI-UWVGGRQHSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cccc(N)c1 ZINC000336644501 711742793 /nfs/dbraw/zinc/74/27/93/711742793.db2.gz ABZIXGXBPNSMCT-HTQZYQBOSA-N 0 0 244.316 0.316 10 0 BCAERN Cn1c2ccccc2nc1N[C@@H]1CNOC1 ZINC000722473212 711758386 /nfs/dbraw/zinc/75/83/86/711758386.db2.gz VDNUNSVQBVFEFF-MRVPVSSYSA-N 0 0 218.260 0.889 10 0 BCAERN c1nc2c(c(N[C@H]3CNOC3)n1)CCCC2 ZINC000722473231 711758794 /nfs/dbraw/zinc/75/87/94/711758794.db2.gz VMBZVWVGGBTKIF-QMMMGPOBSA-N 0 0 220.276 0.671 10 0 BCAERN Brc1cnc(N[C@@H]2CNOC2)nc1 ZINC000722485077 711759264 /nfs/dbraw/zinc/75/92/64/711759264.db2.gz AGMJOPLFVJERCW-ZCFIWIBFSA-N 0 0 245.080 0.554 10 0 BCAERN CCCOc1ccnc(N[C@H]2CNOC2)n1 ZINC000722486764 711759273 /nfs/dbraw/zinc/75/92/73/711759273.db2.gz LEPUNWASIZCFKG-QMMMGPOBSA-N 0 0 224.264 0.581 10 0 BCAERN CC(C)Oc1cc(N[C@H]2CNOC2)ncn1 ZINC000722486267 711759386 /nfs/dbraw/zinc/75/93/86/711759386.db2.gz HJUIBZAFNFZJCV-QMMMGPOBSA-N 0 0 224.264 0.579 10 0 BCAERN Brc1cncnc1N[C@H]1CNOC1 ZINC000722486292 711759407 /nfs/dbraw/zinc/75/94/07/711759407.db2.gz LITMTWCPPGRSSW-YFKPBYRVSA-N 0 0 245.080 0.554 10 0 BCAERN O=c1[nH]ncc(N[C@@H]2CNOC2)c1Cl ZINC000722490024 711759539 /nfs/dbraw/zinc/75/95/39/711759539.db2.gz NYBYUQPSELUWCZ-SCSAIBSYSA-N 0 0 216.628 0.151 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)n1ccnc1 ZINC000228775053 711836557 /nfs/dbraw/zinc/83/65/57/711836557.db2.gz BLWWJRGUVDCEKP-MRVPVSSYSA-N 0 0 224.264 0.165 10 0 BCAERN Nc1ccc(CC(=O)N[C@H]2CCCOC2)nc1 ZINC000229622736 711838745 /nfs/dbraw/zinc/83/87/45/711838745.db2.gz FJKWPPBWGWGODH-NSHDSACASA-N 0 0 235.287 0.502 10 0 BCAERN Nc1ccc(CC(=O)NC[C@@H]2CCC[C@H]2O)nc1 ZINC000229628216 711838748 /nfs/dbraw/zinc/83/87/48/711838748.db2.gz XHROAXYKQLZONF-JOYOIKCWSA-N 0 0 249.314 0.484 10 0 BCAERN O=C(NC1CC(CO)C1)c1nccnc1Cl ZINC000701026329 711855001 /nfs/dbraw/zinc/85/50/01/711855001.db2.gz KCUQXTUYIHZTFC-UHFFFAOYSA-N 0 0 241.678 0.631 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NNC(=O)CO)CC(C)(C)C1 ZINC000182753237 711896589 /nfs/dbraw/zinc/89/65/89/711896589.db2.gz ABWKTXGGXCAHAB-BDAKNGLRSA-N 0 0 242.319 0.589 10 0 BCAERN Cc1cc(=O)[nH]c(C[NH2+][C@](C)(CO)C(C)C)n1 ZINC000700461718 711996271 /nfs/dbraw/zinc/99/62/71/711996271.db2.gz LTLSKIMRYPNBGS-GFCCVEGCSA-N 0 0 239.319 0.987 10 0 BCAERN O=C(NCCCO)[C@@H]1Cc2ccccc2CO1 ZINC000700548357 711997101 /nfs/dbraw/zinc/99/71/01/711997101.db2.gz KIYNTJYOQGDZBK-LBPRGKRZSA-N 0 0 235.283 0.627 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@H](O)c2ccccc2)C1 ZINC000700576914 711997763 /nfs/dbraw/zinc/99/77/63/711997763.db2.gz LHYCVPCDDUGCJD-RAIGVLPGSA-N 0 0 249.310 0.949 10 0 BCAERN O=C(NCCO)[C@H]1Cc2ccccc2CO1 ZINC000700699473 712003851 /nfs/dbraw/zinc/00/38/51/712003851.db2.gz TULYDUIQJAMPKN-LLVKDONJSA-N 0 0 221.256 0.236 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC1CC(CO)C1 ZINC000705091432 712122487 /nfs/dbraw/zinc/12/24/87/712122487.db2.gz AEDWCTYCVKHTMR-WFBLGPOFSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1cc(OCC(=O)N2CC=CCN2)no1 ZINC000705282825 712127102 /nfs/dbraw/zinc/12/71/02/712127102.db2.gz UHIOHLFUIPPCIT-UHFFFAOYSA-N 0 0 223.232 0.265 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1Cc1cnsn1 ZINC000705275996 712127164 /nfs/dbraw/zinc/12/71/64/712127164.db2.gz ZYKZSKVFFBGKOY-VXNVDRBHSA-N 0 0 213.306 0.883 10 0 BCAERN CC[C@@H](C)c1noc(CN2CCNCC2=O)n1 ZINC000705716019 712134428 /nfs/dbraw/zinc/13/44/28/712134428.db2.gz HONAGWNUWKNACX-MRVPVSSYSA-N 0 0 238.291 0.515 10 0 BCAERN COC[C@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000705797466 712137164 /nfs/dbraw/zinc/13/71/64/712137164.db2.gz BZVJSWHIMDVXIF-SECBINFHSA-N 0 0 225.248 0.198 10 0 BCAERN Cn1nc(CN2CCOC[C@@H]2CO)cc1Cl ZINC000706176003 712141513 /nfs/dbraw/zinc/14/15/13/712141513.db2.gz YGXNPKDRSCNSMP-VIFPVBQESA-N 0 0 245.710 0.267 10 0 BCAERN Cc1nc(N[C@H]2CCOC[C@@H]2O)cc(=O)[nH]1 ZINC000706687688 712152585 /nfs/dbraw/zinc/15/25/85/712152585.db2.gz DEUUWXHGVMCVCP-YUMQZZPRSA-N 0 0 225.248 0.052 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C(F)(F)C(F)F ZINC000706689695 712152601 /nfs/dbraw/zinc/15/26/01/712152601.db2.gz ZPVAUNUIPDIUPM-CRCLSJGQSA-N 0 0 245.172 0.153 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1sccc1F ZINC000706688468 712152764 /nfs/dbraw/zinc/15/27/64/712152764.db2.gz BYZGJFLVLLEYBW-SFYZADRCSA-N 0 0 245.275 0.767 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1nccnc1F ZINC000707031078 712164341 /nfs/dbraw/zinc/16/43/41/712164341.db2.gz LDNRIMHSTJAWSZ-RQJHMYQMSA-N 0 0 213.212 0.177 10 0 BCAERN CNc1cc(N[C@@H]2CCOC[C@@H]2O)ncn1 ZINC000707062273 712164668 /nfs/dbraw/zinc/16/46/68/712164668.db2.gz JOZQYVVOSJBZDT-SFYZADRCSA-N 0 0 224.264 0.080 10 0 BCAERN O=C(N1CC(OCC(F)F)C1)n1ccnc1 ZINC000707230153 712166759 /nfs/dbraw/zinc/16/67/59/712166759.db2.gz XZMULJKMNAFQSV-UHFFFAOYSA-N 0 0 231.202 0.817 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](CC)[C@H](C)C(=O)[O-] ZINC000707924649 712173539 /nfs/dbraw/zinc/17/35/39/712173539.db2.gz GPPZBULJVOMERK-GHMZBOCLSA-N 0 0 247.335 0.959 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1C[C@@H](CO)C1 ZINC000707633330 712176374 /nfs/dbraw/zinc/17/63/74/712176374.db2.gz AEDWCTYCVKHTMR-VLEAKVRGSA-N 0 0 227.304 0.689 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000707788117 712178533 /nfs/dbraw/zinc/17/85/33/712178533.db2.gz YVLYKZJVQMCPOE-WDEREUQCSA-N 0 0 225.288 0.993 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707830768 712179357 /nfs/dbraw/zinc/17/93/57/712179357.db2.gz AFKNGIXXLGOYJW-QWRGUYRKSA-N 0 0 243.303 0.475 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cn[nH]c2)C1 ZINC000707809076 712179361 /nfs/dbraw/zinc/17/93/61/712179361.db2.gz WFGHWXHAALKAKE-VIFPVBQESA-N 0 0 221.260 0.851 10 0 BCAERN CC(C)=CC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000707833672 712179596 /nfs/dbraw/zinc/17/95/96/712179596.db2.gz YTMHEKAGVIXQPX-LLVKDONJSA-N 0 0 226.320 0.742 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cnn(C)n2)C1 ZINC000707842144 712179723 /nfs/dbraw/zinc/17/97/23/712179723.db2.gz WFGPIJLYOHLFOC-VIFPVBQESA-N 0 0 236.275 0.256 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cccnn2)C1 ZINC000707844968 712179758 /nfs/dbraw/zinc/17/97/58/712179758.db2.gz GNMHIPFLHQXMNE-JTQLQIEISA-N 0 0 233.271 0.918 10 0 BCAERN CC(C)OC[C@H](O)CN1CC=CCN1 ZINC000707867073 712180148 /nfs/dbraw/zinc/18/01/48/712180148.db2.gz DJZVWGPVRLBZRC-SNVBAGLBSA-N 0 0 200.282 0.149 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)n1ccnc1 ZINC000707852302 712180280 /nfs/dbraw/zinc/18/02/80/712180280.db2.gz BEUHWMVYRZQGSM-SNVBAGLBSA-N 0 0 238.291 0.114 10 0 BCAERN Cc1cc(N2C[C@@H](C)[C@H](CO)C2)nc(F)n1 ZINC000708082839 712181275 /nfs/dbraw/zinc/18/12/75/712181275.db2.gz UTGFBYOEZCTWEL-APPZFPTMSA-N 0 0 225.267 0.989 10 0 BCAERN Cn1cc(C(=O)NC[C@H](O)C(C)(C)C)[nH]c1=O ZINC000708339984 712189463 /nfs/dbraw/zinc/18/94/63/712189463.db2.gz JUAIGROWLMXOGT-QMMMGPOBSA-N 0 0 241.291 0.263 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1cn(C)c(=O)[nH]1 ZINC000708349642 712189794 /nfs/dbraw/zinc/18/97/94/712189794.db2.gz QFDULZCJZBKQBN-JGVFFNPUSA-N 0 0 239.275 0.111 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cnn(C)c1N ZINC000708407950 712193058 /nfs/dbraw/zinc/19/30/58/712193058.db2.gz KYBYOGIDWMEBPV-HTQZYQBOSA-N 0 0 238.291 0.252 10 0 BCAERN CC(C)N1CC[C@H](NC(=O)n2ccnc2)C1=O ZINC000708643352 712196328 /nfs/dbraw/zinc/19/63/28/712196328.db2.gz QNLJXWPXPLCXGD-VIFPVBQESA-N 0 0 236.275 0.450 10 0 BCAERN C[C@@H]1CN(Cc2cnsn2)C[C@H]1CO ZINC000708686724 712196874 /nfs/dbraw/zinc/19/68/74/712196874.db2.gz MHRKLCSQZHDWRL-SFYZADRCSA-N 0 0 213.306 0.598 10 0 BCAERN Cc1cc(CO)cc(N2C[C@@H](C)[C@H](CO)C2)n1 ZINC000709328606 712219717 /nfs/dbraw/zinc/21/97/17/712219717.db2.gz ZWXMRJVJNIPKDM-SKDRFNHKSA-N 0 0 236.315 0.947 10 0 BCAERN O=C1NCC[C@H]1Nc1c(F)c(F)nc(F)c1F ZINC000710333503 712252279 /nfs/dbraw/zinc/25/22/79/712252279.db2.gz AEIWKPHESZMZBD-GSVOUGTGSA-N 0 0 249.167 0.938 10 0 BCAERN CC[C@H](NC(=O)[C@@]12C[C@@H]1CCCC2)C(N)=O ZINC000710469806 712253832 /nfs/dbraw/zinc/25/38/32/712253832.db2.gz PBPLVHCYQBVSFS-AUTRQRHGSA-N 0 0 224.304 0.947 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccc(Cl)n1 ZINC000711042974 712276246 /nfs/dbraw/zinc/27/62/46/712276246.db2.gz SKCGVUPDSXFHLV-LURJTMIESA-N 0 0 241.678 0.681 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1c(O)cccc1O ZINC000711062611 712277262 /nfs/dbraw/zinc/27/72/62/712277262.db2.gz PIDKUVGPKWQGJW-ZCFIWIBFSA-N 0 0 238.243 0.044 10 0 BCAERN C[C@H](C(N)=O)N(C)[C@@H](C)C(=O)OC(C)(C)C ZINC000711060368 712277455 /nfs/dbraw/zinc/27/74/55/712277455.db2.gz BUEJROXRTLUQOZ-SFYZADRCSA-N 0 0 230.308 0.522 10 0 BCAERN CCOC(=O)[C@H](CC)N(C)[C@H](C)C(N)=O ZINC000711063529 712277647 /nfs/dbraw/zinc/27/76/47/712277647.db2.gz OYNKSRGRCYOXND-SFYZADRCSA-N 0 0 216.281 0.134 10 0 BCAERN CCN(CC)C(=O)N(C)[C@H](C)C(N)=O ZINC000711092927 712280069 /nfs/dbraw/zinc/28/00/69/712280069.db2.gz FLFYNPZWGYTYSV-SSDOTTSWSA-N 0 0 201.270 0.254 10 0 BCAERN CCC[C@H](C(=O)OCC)N(C)[C@@H](C)C(N)=O ZINC000711102773 712280913 /nfs/dbraw/zinc/28/09/13/712280913.db2.gz PWMZXNFDUNRDPY-DTWKUNHWSA-N 0 0 230.308 0.524 10 0 BCAERN Cc1nc(CN(C)[C@@H](C)C(N)=O)[nH]c1C ZINC000711158204 712286906 /nfs/dbraw/zinc/28/69/06/712286906.db2.gz UFHDZOCQWAKFTF-QMMMGPOBSA-N 0 0 210.281 0.332 10 0 BCAERN CC[C@H](NC(=O)c1ccc(F)cc1N)C(N)=O ZINC000379308465 712373061 /nfs/dbraw/zinc/37/30/61/712373061.db2.gz XJSVGQKWKFCZBI-VIFPVBQESA-N 0 0 239.250 0.402 10 0 BCAERN O=C(C[C@H]1CCCC1(F)F)N[C@@H]1CCNC1=O ZINC000713992498 712476408 /nfs/dbraw/zinc/47/64/08/712476408.db2.gz WEDVZBRGTCYPBQ-HTQZYQBOSA-N 0 0 246.257 0.817 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N[C@H](C)CC)C(=O)[O-] ZINC000036839042 712499503 /nfs/dbraw/zinc/49/95/03/712499503.db2.gz SAOCSFIXZIGLTR-BDAKNGLRSA-N 0 0 230.308 0.744 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NC(C)C)C(=O)[O-] ZINC000036839036 712500002 /nfs/dbraw/zinc/50/00/02/712500002.db2.gz VLQUUHWNWQNHJK-MRVPVSSYSA-N 0 0 216.281 0.354 10 0 BCAERN CCC[C@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000036830890 712502216 /nfs/dbraw/zinc/50/22/16/712502216.db2.gz HAPSZCUTPQDHLP-YFKPBYRVSA-N 0 0 208.225 0.655 10 0 BCAERN C[C@H](NC(=O)[C@]12C[NH2+]C[C@H]1CCCC2)C(=O)[O-] ZINC000715342681 712521434 /nfs/dbraw/zinc/52/14/34/712521434.db2.gz LATSJOUVWCHGTM-YGOYTEALSA-N 0 0 240.303 0.356 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715877824 712538402 /nfs/dbraw/zinc/53/84/02/712538402.db2.gz PCSPHWXQXFIDHQ-JGVFFNPUSA-N 0 0 226.280 0.417 10 0 BCAERN CCOC(=O)CN[C@H](C)c1cn(C)nn1 ZINC000715879036 712539362 /nfs/dbraw/zinc/53/93/62/712539362.db2.gz ROBFEEPYWKLFJJ-SSDOTTSWSA-N 0 0 212.253 0.029 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC1OCCCO1 ZINC000716369358 712556915 /nfs/dbraw/zinc/55/69/15/712556915.db2.gz IZYSRFUVPIRZAQ-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000716522039 712566937 /nfs/dbraw/zinc/56/69/37/712566937.db2.gz RTQRBBSZBLNOFA-VXXUGFECSA-N 0 0 239.315 0.545 10 0 BCAERN Cc1ccc(C(=O)NC2CC(C(N)=O)C2)c(O)c1 ZINC000716675293 712569541 /nfs/dbraw/zinc/56/95/41/712569541.db2.gz KDYXRXDRALXASK-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN NC(=O)C1CC(Nc2nccnc2F)C1 ZINC000716771791 712572845 /nfs/dbraw/zinc/57/28/45/712572845.db2.gz XLKZIHLHJXZSPA-UHFFFAOYSA-N 0 0 210.212 0.292 10 0 BCAERN CC(C)CNC(=S)NC1CC(C(N)=O)C1 ZINC000716773439 712572886 /nfs/dbraw/zinc/57/28/86/712572886.db2.gz AEYZQHARZINKRN-UHFFFAOYSA-N 0 0 229.349 0.370 10 0 BCAERN CCCOC(=O)NC1CC(C(N)=O)C1 ZINC000716775096 712573181 /nfs/dbraw/zinc/57/31/81/712573181.db2.gz NNMHDBDSIGQGOS-UHFFFAOYSA-N 0 0 200.238 0.387 10 0 BCAERN CCCCNC(=S)NC1CC(C(N)=O)C1 ZINC000716775403 712573396 /nfs/dbraw/zinc/57/33/96/712573396.db2.gz VEHXRMKZXHHDEZ-UHFFFAOYSA-N 0 0 229.349 0.515 10 0 BCAERN O=C(NC1CC(=O)C1)[C@H]1Cc2ccccc2CO1 ZINC000716994779 712603072 /nfs/dbraw/zinc/60/30/72/712603072.db2.gz NRVYCANUPZWCPP-CYBMUJFWSA-N 0 0 245.278 0.976 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1(C)OCCO1 ZINC000717268207 712641623 /nfs/dbraw/zinc/64/16/23/712641623.db2.gz DFPUZJVVAUCZJE-BDAKNGLRSA-N 0 0 229.276 0.291 10 0 BCAERN COCc1nc(CNC[C@@H](O)[C@@H](C)O)cs1 ZINC000717283263 712644880 /nfs/dbraw/zinc/64/48/80/712644880.db2.gz YOMAADRPAJDOPQ-VXNVDRBHSA-N 0 0 246.332 0.121 10 0 BCAERN CC(C)OCCC(=O)NCC1CC(O)C1 ZINC000717713497 712666625 /nfs/dbraw/zinc/66/66/25/712666625.db2.gz HDPOVPWCRQGDRO-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN O=S(=O)(C1CCC1)N1CC[C@@H](CCO)C1 ZINC000717718216 712666782 /nfs/dbraw/zinc/66/67/82/712666782.db2.gz HDONUEKHIDQNLJ-VIFPVBQESA-N 0 0 233.333 0.573 10 0 BCAERN O=C(COC1CC1)NC[C@H]1CCC[C@H]1O ZINC000717801379 712679878 /nfs/dbraw/zinc/67/98/78/712679878.db2.gz HKRHSPVVWHUUOQ-PSASIEDQSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1ccc(NC(=O)[C@H](N)CC(N)=O)c(C)c1 ZINC000037623125 712686849 /nfs/dbraw/zinc/68/68/49/712686849.db2.gz UCWXJOMEWBPROG-SECBINFHSA-N 0 0 235.287 0.445 10 0 BCAERN Cc1coc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)c1 ZINC000718415971 712760211 /nfs/dbraw/zinc/76/02/11/712760211.db2.gz SZTOINLXIIGOOL-DTWKUNHWSA-N 0 0 236.271 0.985 10 0 BCAERN COCC(C)(C)CCNC(=O)[C@@H]1COCCN1 ZINC000718948314 712789870 /nfs/dbraw/zinc/78/98/70/712789870.db2.gz IFEQZJZIDXZHIM-JTQLQIEISA-N 0 0 244.335 0.154 10 0 BCAERN O=C1NCC[C@H]1Nc1ccnc2ncccc12 ZINC000718972290 712790512 /nfs/dbraw/zinc/79/05/12/712790512.db2.gz QSIRVZSFNAEPOD-SNVBAGLBSA-N 0 0 228.255 0.930 10 0 BCAERN Cc1conc1CN[C@@H]1CCC(=O)N[C@@H]1C ZINC000720345139 712832171 /nfs/dbraw/zinc/83/21/71/712832171.db2.gz NKTYIYKVZFVYCN-RKDXNWHRSA-N 0 0 223.276 0.740 10 0 BCAERN CCCCNC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720549179 712850494 /nfs/dbraw/zinc/85/04/94/712850494.db2.gz XJCILDKKXGYRKT-MRVPVSSYSA-N 0 0 225.296 0.975 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2C[C@H]3CCC[C@@H]3O2)CCO1 ZINC000720565661 712851662 /nfs/dbraw/zinc/85/16/62/712851662.db2.gz GDIUSSUXYVKPCY-VOAKCMCISA-N 0 0 241.331 0.637 10 0 BCAERN CCCOCC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720571678 712852823 /nfs/dbraw/zinc/85/28/23/712852823.db2.gz FBHUJGXBAYPBOU-QMMMGPOBSA-N 0 0 226.280 0.419 10 0 BCAERN C[C@H](C(=O)NCC1CC(O)C1)[C@@H]1CCCO1 ZINC000720571420 712852859 /nfs/dbraw/zinc/85/28/59/712852859.db2.gz HTNMCTURFPMSOR-PMUOWJKOSA-N 0 0 227.304 0.689 10 0 BCAERN C=Cn1cc(CN[C@H](C)c2cn(C)nn2)cn1 ZINC000720584263 712854773 /nfs/dbraw/zinc/85/47/73/712854773.db2.gz POPUUXZQKZFLCT-SECBINFHSA-N 0 0 232.291 0.963 10 0 BCAERN C[C@@H](NCC(=O)N(C)C1CC1)c1cn(C)nn1 ZINC000720596603 712856250 /nfs/dbraw/zinc/85/62/50/712856250.db2.gz RZHBKHZREREEHC-MRVPVSSYSA-N 0 0 237.307 0.087 10 0 BCAERN CC[C@@H](C)NC(=O)CN[C@H](C)c1cn(C)nn1 ZINC000720594147 712856417 /nfs/dbraw/zinc/85/64/17/712856417.db2.gz CVLDHNLDQNRSJD-RKDXNWHRSA-N 0 0 239.323 0.380 10 0 BCAERN C[C@H](NC(=O)c1cn[nH]c1)c1cn(C)nn1 ZINC000720603705 712857965 /nfs/dbraw/zinc/85/79/65/712857965.db2.gz UZSGSWUFTBSGNG-LURJTMIESA-N 0 0 220.236 0.029 10 0 BCAERN CNc1cc(N[C@@H](C)c2cn(C)nn2)ncn1 ZINC000720609189 712858466 /nfs/dbraw/zinc/85/84/66/712858466.db2.gz FXFKRZWMALTMFE-ZETCQYMHSA-N 0 0 233.279 0.820 10 0 BCAERN O=C(NC[C@H]1C[C@H](O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000720999416 712886106 /nfs/dbraw/zinc/88/61/06/712886106.db2.gz JPGVEENEULZHNT-XKMIEYFTSA-N 0 0 209.289 0.920 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H](COC)OC ZINC000685953651 538898079 /nfs/dbraw/zinc/89/80/79/538898079.db2.gz NXNRLTOYURXBKP-ZCFIWIBFSA-N 0 0 229.236 0.315 10 0 BCAERN CCC[C@@H]([NH3+])c1[n-]nnc1C(=O)OCC ZINC000685953467 538898324 /nfs/dbraw/zinc/89/83/24/538898324.db2.gz KOZDFNJKOKDAFR-ZCFIWIBFSA-N 0 0 212.253 0.781 10 0 BCAERN CN(C)Cc1n[nH]nc1C(=O)OC(C)(C)C ZINC000685953939 538898619 /nfs/dbraw/zinc/89/86/19/538898619.db2.gz QVBNKMCRZQCMHB-UHFFFAOYSA-N 0 0 226.280 0.822 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H](C)[C@H]1CCCO1 ZINC000685954611 538899269 /nfs/dbraw/zinc/89/92/69/538899269.db2.gz UTCOEAFUFPEKLD-RNFRBKRXSA-N 0 0 225.248 0.874 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H](C)[C@@H]1CCCO1 ZINC000685954612 538899376 /nfs/dbraw/zinc/89/93/76/538899376.db2.gz UTCOEAFUFPEKLD-RQJHMYQMSA-N 0 0 225.248 0.874 10 0 BCAERN CC[C@H]1CC[C@H](c2[n-]nnc2C(=O)OC)[NH2+]1 ZINC000685955014 538899779 /nfs/dbraw/zinc/89/97/79/538899779.db2.gz YHZAHPHJUPVKRK-NKWVEPMBSA-N 0 0 224.264 0.794 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1NCCS1 ZINC000685955009 538899958 /nfs/dbraw/zinc/89/99/58/538899958.db2.gz YFEFGJOCLCGSMB-ZETCQYMHSA-N 0 0 228.277 0.316 10 0 BCAERN CC[NH2+][C@H](c1[n-]nnc1C(=O)OC)C(C)C ZINC000685954840 538900184 /nfs/dbraw/zinc/90/01/84/538900184.db2.gz VQUZFKANIQDUGS-ZETCQYMHSA-N 0 0 226.280 0.898 10 0 BCAERN NCC(F)(F)CN1C[C@@H]2COC[C@@H]2C1 ZINC000685956980 538901041 /nfs/dbraw/zinc/90/10/41/538901041.db2.gz OMEJGOIVHWJMJJ-OCAPTIKFSA-N 0 0 206.236 0.159 10 0 BCAERN NCC(F)(F)CN1C[C@@H]2COC[C@H]2C1 ZINC000685956979 538901099 /nfs/dbraw/zinc/90/10/99/538901099.db2.gz OMEJGOIVHWJMJJ-HTQZYQBOSA-N 0 0 206.236 0.159 10 0 BCAERN NCC(F)(F)CN1C[C@@H]2CSC[C@@H]2C1 ZINC000685956847 538901203 /nfs/dbraw/zinc/90/12/03/538901203.db2.gz LHMZMHBGTSAMLX-OCAPTIKFSA-N 0 0 222.304 0.875 10 0 BCAERN CCOC(=O)C(F)(F)CSCC(N)=O ZINC000685955944 538901952 /nfs/dbraw/zinc/90/19/52/538901952.db2.gz UZSMICBZFICTGA-UHFFFAOYSA-N 0 0 227.232 0.403 10 0 BCAERN CNCC(F)(F)CN(C)CC[S@@](C)=O ZINC000685956262 538902163 /nfs/dbraw/zinc/90/21/63/538902163.db2.gz PXTOHDDYNDLPQI-CQSZACIVSA-N 0 0 228.308 0.151 10 0 BCAERN CO[C@@H]1CC[C@H]1N(C)CC(F)(F)CN ZINC000685956211 538902474 /nfs/dbraw/zinc/90/24/74/538902474.db2.gz NXFQXWPHTAFDIQ-HTQZYQBOSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@H]1CCN(CC(F)(F)CN)CCO1 ZINC000685956667 538903292 /nfs/dbraw/zinc/90/32/92/538903292.db2.gz HYVZMZJZCIMDFD-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN COCCCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957308 538904392 /nfs/dbraw/zinc/90/43/92/538904392.db2.gz QLTIOLLSJSHYSX-UHFFFAOYSA-N 0 0 211.208 0.723 10 0 BCAERN C[C@H](CNCC(F)(F)C(=O)[O-])[S@](C)=O ZINC000685957617 538904761 /nfs/dbraw/zinc/90/47/61/538904761.db2.gz VHASZXWIZZIOID-YYNRFHATSA-N 0 0 229.248 0.063 10 0 BCAERN CCOC(=O)C(F)(F)CN[C@H](C)CO ZINC000685957668 538905149 /nfs/dbraw/zinc/90/51/49/538905149.db2.gz XLDSZVLABVADNL-ZCFIWIBFSA-N 0 0 211.208 0.155 10 0 BCAERN CNCC(F)(F)CN1CC(C)(OC)C1 ZINC000685958154 538905561 /nfs/dbraw/zinc/90/55/61/538905561.db2.gz QYLCOEVOICERDT-UHFFFAOYSA-N 0 0 208.252 0.562 10 0 BCAERN Cn1cnc(C(=O)CNC(=O)OC(C)(C)C)n1 ZINC000685959277 538906745 /nfs/dbraw/zinc/90/67/45/538906745.db2.gz QCXIWJHAGJDZPR-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN [NH3+][C@H](Cc1c[nH]c2ncc(F)cc12)C(=O)[O-] ZINC000685963236 538907949 /nfs/dbraw/zinc/90/79/49/538907949.db2.gz JYTUWNWBIKQTOM-MRVPVSSYSA-N 0 0 223.207 0.656 10 0 BCAERN COC(=O)[C@@H](C)NCCC[C@H](C)OC ZINC000685961769 538908790 /nfs/dbraw/zinc/90/87/90/538908790.db2.gz WFYRRBZLHNSXBQ-DTWKUNHWSA-N 0 0 203.282 0.953 10 0 BCAERN O=C([O-])[C@H]1CCCN([C@H]2CCC[NH2+]C2)C1=O ZINC000685962540 538909541 /nfs/dbraw/zinc/90/95/41/538909541.db2.gz MGAWVSWBWZJCQK-IUCAKERBSA-N 0 0 226.276 0.062 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]1CCCCC[NH2+]1 ZINC000685952528 538896529 /nfs/dbraw/zinc/89/65/29/538896529.db2.gz ALCCKJJJEWZGLI-SSDOTTSWSA-N 0 0 224.264 0.796 10 0 BCAERN CCCN1CCC(=O)C12CCS(=O)(=O)CC2 ZINC000685952590 538896554 /nfs/dbraw/zinc/89/65/54/538896554.db2.gz ARQIBHUHZNHMRV-UHFFFAOYSA-N 0 0 245.344 0.619 10 0 BCAERN CCOC(=O)c1nn(C)c(N)c1COC ZINC000685953071 538896598 /nfs/dbraw/zinc/89/65/98/538896598.db2.gz RVHQAZZPFJYPEI-UHFFFAOYSA-N 0 0 213.237 0.325 10 0 BCAERN C[C@@H]1C[NH2+]CC[C@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953062 538896626 /nfs/dbraw/zinc/89/66/26/538896626.db2.gz FKHOMMIFACMDLX-PHDIDXHHSA-N 0 0 210.237 0.216 10 0 BCAERN CC(C)N1CCC(=O)C12CCS(=O)(=O)CC2 ZINC000685952706 538896860 /nfs/dbraw/zinc/89/68/60/538896860.db2.gz CHQKHMWYTNMSMQ-UHFFFAOYSA-N 0 0 245.344 0.617 10 0 BCAERN CC[C@@H]1[NH2+]CC[C@@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953263 538897138 /nfs/dbraw/zinc/89/71/38/538897138.db2.gz IMZMHIFVPVOYSQ-WDSKDSINSA-N 0 0 210.237 0.358 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCO[C@@H]1C ZINC000685953154 538897159 /nfs/dbraw/zinc/89/71/59/538897159.db2.gz GNLKOIVOQLGXMY-RITPCOANSA-N 0 0 211.221 0.484 10 0 BCAERN Cc1cc(C)n2ncc(C(=O)NC[C@H](C)O)c2n1 ZINC000035202983 177933143 /nfs/dbraw/zinc/93/31/43/177933143.db2.gz PDBZZFHEHAPFNZ-VIFPVBQESA-N 0 0 248.286 0.457 10 0 BCAERN Cc1nc(N)n(-c2nc(C)cc(C)n2)n1 ZINC000034304359 177934660 /nfs/dbraw/zinc/93/46/60/177934660.db2.gz YLLHERFRDHBFET-UHFFFAOYSA-N 0 0 204.237 0.565 10 0 BCAERN CCCCCn1c(=O)cc(N)n(C)c1=O ZINC000616587674 349443806 /nfs/dbraw/zinc/44/38/06/349443806.db2.gz ABCSDFHVHUPYSR-UHFFFAOYSA-N 0 0 211.265 0.319 10 0 BCAERN O=c1[nH]nc2c(Br)cccn12 ZINC000117323532 322988578 /nfs/dbraw/zinc/98/85/78/322988578.db2.gz YATYBGKJPZHGKO-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN N[C@H]1CS(=O)(=O)c2cccc(F)c21 ZINC000685965562 538912165 /nfs/dbraw/zinc/91/21/65/538912165.db2.gz JTPPCMTZSPZEEC-LURJTMIESA-N 0 0 201.222 0.613 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cccnn2)C1 ZINC000616611892 349474440 /nfs/dbraw/zinc/47/44/40/349474440.db2.gz HFRHSTZXPYCIAX-MRVPVSSYSA-N 0 0 227.289 0.226 10 0 BCAERN CN1CCO[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000082610479 398146491 /nfs/dbraw/zinc/14/64/91/398146491.db2.gz DDCAYJWBQAIFSR-VIFPVBQESA-N 0 0 230.308 0.842 10 0 BCAERN CCC(CC)([NH2+]CCN1CCOCC1)C(=O)[O-] ZINC000041763732 168331636 /nfs/dbraw/zinc/33/16/36/168331636.db2.gz JNFYKZAFDXCKJC-UHFFFAOYSA-N 0 0 244.335 0.552 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)Cc1cc[nH]n1 ZINC000269015480 538919484 /nfs/dbraw/zinc/91/94/84/538919484.db2.gz IMXDEUJFOJOQIP-VIFPVBQESA-N 0 0 225.292 0.475 10 0 BCAERN CC[C@@](C)(N)C(=O)N=S1(=O)CCCC1 ZINC000307398533 398159857 /nfs/dbraw/zinc/15/98/57/398159857.db2.gz YIRKNQIWYKMYSI-SECBINFHSA-N 0 0 218.322 0.902 10 0 BCAERN Cc1cc(CNCc2cn(C)nn2)on1 ZINC000054861064 178027605 /nfs/dbraw/zinc/02/76/05/178027605.db2.gz ZONBFJCYTACRKR-UHFFFAOYSA-N 0 0 207.237 0.401 10 0 BCAERN Cc1cccc(C(=O)CN2CC(O)C2)c1 ZINC000306683217 398172076 /nfs/dbraw/zinc/17/20/76/398172076.db2.gz VASFTAJTIYBOSA-UHFFFAOYSA-N 0 0 205.257 0.854 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C2CCCC2)C1 ZINC000334284804 136215788 /nfs/dbraw/zinc/21/57/88/136215788.db2.gz WFQUXIINYVKOIK-WDEREUQCSA-N 0 0 227.304 0.785 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1conn1 ZINC000616615333 398174665 /nfs/dbraw/zinc/17/46/65/398174665.db2.gz MSBYSHBDJBHRCL-MRVPVSSYSA-N 0 0 231.277 0.556 10 0 BCAERN CC[C@H]1CN(Cc2nnnn2C(C)C)C[C@@H]1O ZINC000341031582 398183368 /nfs/dbraw/zinc/18/33/68/398183368.db2.gz WHRWKFBAZOYCOC-UWVGGRQHSA-N 0 0 239.323 0.457 10 0 BCAERN O=C([O-])[C@]1(Cc2cnns2)CCC[NH2+]1 ZINC000307439922 398167099 /nfs/dbraw/zinc/16/70/99/398167099.db2.gz XIYCUPOGKWJNOK-MRVPVSSYSA-N 0 0 213.262 0.287 10 0 BCAERN COC[C@@](CC(C)C)(ON)C(=O)OC ZINC000536960646 398199886 /nfs/dbraw/zinc/19/98/86/398199886.db2.gz REQWXMCDGXDQCA-SECBINFHSA-N 0 0 205.254 0.481 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@@H](O)c1ccccn1 ZINC000536961324 398200097 /nfs/dbraw/zinc/20/00/97/398200097.db2.gz XEIRTYBZMYPEFN-ZJUUUORDSA-N 0 0 238.287 0.784 10 0 BCAERN Cc1c(N)cc(S(N)(=O)=O)c(F)c1F ZINC000536954286 398197929 /nfs/dbraw/zinc/19/79/29/398197929.db2.gz KMIHLWOEYCMJFJ-UHFFFAOYSA-N 0 0 222.216 0.503 10 0 BCAERN Cc1cn(S(=O)(=O)C(F)F)nc1N ZINC000306630009 398200734 /nfs/dbraw/zinc/20/07/34/398200734.db2.gz FCQUANWCMYZWET-UHFFFAOYSA-N 0 0 211.193 0.174 10 0 BCAERN C[C@@H](NC(=O)NC(CO)CO)C(C)(C)C ZINC000074201383 398201570 /nfs/dbraw/zinc/20/15/70/398201570.db2.gz RQCKWDSSMCSGBO-SSDOTTSWSA-N 0 0 218.297 0.073 10 0 BCAERN C[C@@H](N(C)C(=O)[C@@H]1CNC(=O)C1)C1(C)CC1 ZINC000175593531 365562932 /nfs/dbraw/zinc/56/29/32/365562932.db2.gz PXUYULXQBBFEKG-BDAKNGLRSA-N 0 0 224.304 0.770 10 0 BCAERN Cn1ncnc1C(=O)c1ccc(N)cn1 ZINC000306812742 398205350 /nfs/dbraw/zinc/20/53/50/398205350.db2.gz ZYRNHCZXLNFANK-UHFFFAOYSA-N 0 0 203.205 0.023 10 0 BCAERN Cc1cc(NC(=O)Cn2cnc(N)n2)ccc1F ZINC000061098257 178136688 /nfs/dbraw/zinc/13/66/88/178136688.db2.gz DLBIWQNKQTWPHW-UHFFFAOYSA-N 0 0 249.249 0.947 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CCOC2)ncc1N ZINC000041040718 178147445 /nfs/dbraw/zinc/14/74/45/178147445.db2.gz LMPICDQSDKWZEU-QMMMGPOBSA-N 0 0 221.260 0.947 10 0 BCAERN Cc1cc2ncnn2c(NCCC(N)=O)c1 ZINC000036907132 178158727 /nfs/dbraw/zinc/15/87/27/178158727.db2.gz FNESNQVPAMTWPB-UHFFFAOYSA-N 0 0 219.248 0.325 10 0 BCAERN Cc1cc(N[C@H]2CC(=O)NC2=O)ccc1F ZINC000061097707 178187237 /nfs/dbraw/zinc/18/72/37/178187237.db2.gz PYYWFNJFLJSWOT-VIFPVBQESA-N 0 0 222.219 0.961 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000306640725 361749631 /nfs/dbraw/zinc/74/96/31/361749631.db2.gz KNLWCWWPIIFFON-XKNYDFJKSA-N 0 0 215.293 0.798 10 0 BCAERN Cc1cc(S(=O)(=O)N(C)C)cnc1N ZINC000098123994 178215179 /nfs/dbraw/zinc/21/51/79/178215179.db2.gz QMPISXXDBXOPTL-UHFFFAOYSA-N 0 0 215.278 0.223 10 0 BCAERN Cc1cc(S(N)(=O)=O)c(Cl)cc1N ZINC000082289059 178216441 /nfs/dbraw/zinc/21/64/41/178216441.db2.gz YXKLTBMVCDWIDQ-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN Cc1cc(SC[C@](C)([NH3+])C(=O)[O-])n(C)n1 ZINC000052311913 178218271 /nfs/dbraw/zinc/21/82/71/178218271.db2.gz OYRBMCFSDCNYNS-VIFPVBQESA-N 0 0 229.305 0.623 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCC(C)(C)O)O1 ZINC000379804517 361780439 /nfs/dbraw/zinc/78/04/39/361780439.db2.gz NKFRABUVKGCFRN-IUCAKERBSA-N 0 0 215.293 0.831 10 0 BCAERN COC[C@H](C)n1cc(N)c(C(=O)OC)n1 ZINC000229719405 538940444 /nfs/dbraw/zinc/94/04/44/538940444.db2.gz PZOUDLBYEOHLAX-LURJTMIESA-N 0 0 213.237 0.459 10 0 BCAERN COC(=O)c1nn([C@@H]2CCOC2)cc1N ZINC000229720599 538940541 /nfs/dbraw/zinc/94/05/41/538940541.db2.gz WSCGUOAWVUKYTM-ZCFIWIBFSA-N 0 0 211.221 0.213 10 0 BCAERN Cc1cc2c(ccnc2NC[C@@H](O)CO)o1 ZINC000133455804 178280971 /nfs/dbraw/zinc/28/09/71/178280971.db2.gz KUMLTALXDSKFAY-MRVPVSSYSA-N 0 0 222.244 0.901 10 0 BCAERN NC(=O)c1nn(CCC(F)(F)F)cc1N ZINC000229730989 538940618 /nfs/dbraw/zinc/94/06/18/538940618.db2.gz FBNKFICBWPZSCW-UHFFFAOYSA-N 0 0 222.170 0.517 10 0 BCAERN Cc1cc2c(ccnc2NC[C@H](O)CO)o1 ZINC000133455585 178281300 /nfs/dbraw/zinc/28/13/00/178281300.db2.gz KUMLTALXDSKFAY-QMMMGPOBSA-N 0 0 222.244 0.901 10 0 BCAERN COCCCn1cc(N)c(C(=O)OC)n1 ZINC000229721972 538940804 /nfs/dbraw/zinc/94/08/04/538940804.db2.gz RARMMXGTKMWRLQ-UHFFFAOYSA-N 0 0 213.237 0.288 10 0 BCAERN COC(=O)CCCNc1nccc(OC)n1 ZINC000266388408 398240432 /nfs/dbraw/zinc/24/04/32/398240432.db2.gz VIOWIHYJBYJAOD-UHFFFAOYSA-N 0 0 225.248 0.850 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)c2cn[nH]c2)CCOC1 ZINC000356404180 398247847 /nfs/dbraw/zinc/24/78/47/398247847.db2.gz XJXFHUJBNJYPHG-KWQFWETISA-N 0 0 239.275 0.392 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(NCC2CC2)n1 ZINC000057346334 178300598 /nfs/dbraw/zinc/30/05/98/178300598.db2.gz ORGRWIXBZBJFKE-UHFFFAOYSA-N 0 0 219.248 0.548 10 0 BCAERN Cc1ccc(-c2nc(N)c(N)c(=O)[nH]2)cc1 ZINC000039191513 178335297 /nfs/dbraw/zinc/33/52/97/178335297.db2.gz MVULMEVJFHQQAT-UHFFFAOYSA-N 0 0 216.244 0.910 10 0 BCAERN Cc1c(=O)[nH]c2nc(C3CC3)nn2c1O ZINC000229927031 538949432 /nfs/dbraw/zinc/94/94/32/538949432.db2.gz RATVPYLWQZNGBW-SCSAIBSYSA-N 0 0 206.205 0.384 10 0 BCAERN Cc1cn(CCc2cnn(C)c2)nc1N ZINC000230760655 538951208 /nfs/dbraw/zinc/95/12/08/538951208.db2.gz ZQTHCBZXJUKBSD-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN CNC(=O)[C@H](NC(=O)N1CCC[C@@H]1C)C(C)C ZINC000178457596 538952901 /nfs/dbraw/zinc/95/29/01/538952901.db2.gz OHUVLUPIHCALAI-VHSXEESVSA-N 0 0 241.335 0.951 10 0 BCAERN Cc1cn(CCc2ccnn2C)nc1N ZINC000230760652 538951338 /nfs/dbraw/zinc/95/13/38/538951338.db2.gz KENMCBUFKVQAIH-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN Cc1c(C[N@@H+]2C[C@H](C)C[C@@H](O)C2)cnn1C ZINC000334744983 136232375 /nfs/dbraw/zinc/23/23/75/136232375.db2.gz BSTITEATCBROHD-BXKDBHETSA-N 0 0 223.320 0.931 10 0 BCAERN CCOC(=O)c1noc(-c2ccn(C)n2)n1 ZINC000231919995 538953261 /nfs/dbraw/zinc/95/32/61/538953261.db2.gz ADEBTYFJMIVLAH-UHFFFAOYSA-N 0 0 222.204 0.647 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@H](CO)C2)cc1 ZINC000168334730 178394193 /nfs/dbraw/zinc/39/41/93/178394193.db2.gz LDGNYDQWBBWQTL-LBPRGKRZSA-N 0 0 235.283 0.828 10 0 BCAERN NC(=O)[C@@H]([NH3+])Cc1ccccc1Br ZINC000034769952 538954765 /nfs/dbraw/zinc/95/47/65/538954765.db2.gz LJKGABAVUJWWGG-QMMMGPOBSA-N 0 0 243.104 0.804 10 0 BCAERN C[C@H]([C@@H](N)c1ccco1)S(C)(=O)=O ZINC000167677065 346835286 /nfs/dbraw/zinc/83/52/86/346835286.db2.gz YGEWJPULGFTJHO-HTRCEHHLSA-N 0 0 203.263 0.713 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@H]1CCOC1 ZINC000070881996 361833815 /nfs/dbraw/zinc/83/38/15/361833815.db2.gz NFRHJNCCJOYNGF-RXMQYKEDSA-N 0 0 200.267 0.559 10 0 BCAERN CC(C)NC(=O)Cn1c(N)n[nH]c1=S ZINC000070881722 361834200 /nfs/dbraw/zinc/83/42/00/361834200.db2.gz VAYZXLXBZMXKCH-UHFFFAOYSA-N 0 0 215.282 0.047 10 0 BCAERN Cn1cc(C(=O)CNC(=O)OC(C)(C)C)nn1 ZINC000405618231 538960525 /nfs/dbraw/zinc/96/05/25/538960525.db2.gz SGAYKSFDNCEDMU-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN CCC(CC)NC(=O)NC[C@H]1CN(C)CCO1 ZINC000104778443 168379468 /nfs/dbraw/zinc/37/94/68/168379468.db2.gz BUUNVZOUBUWUKH-NSHDSACASA-N 0 0 243.351 0.805 10 0 BCAERN Nc1n[nH]c(=S)n1CC1CCOCC1 ZINC000070882133 361850201 /nfs/dbraw/zinc/85/02/01/361850201.db2.gz ORYYAFSEGBWPON-UHFFFAOYSA-N 0 0 214.294 0.949 10 0 BCAERN CCCCNC(=O)[C@H](C)n1ccc(N)n1 ZINC000037418833 538962977 /nfs/dbraw/zinc/96/29/77/538962977.db2.gz QBWMREQADUHUTQ-QMMMGPOBSA-N 0 0 210.281 0.943 10 0 BCAERN CC(C)[C@@H](NN)[C@H]1CCCCS1(=O)=O ZINC000126822715 342692853 /nfs/dbraw/zinc/69/28/53/342692853.db2.gz WZDXYAZYXUFNGX-RKDXNWHRSA-N 0 0 220.338 0.442 10 0 BCAERN C[C@@H](C(=O)N(C)C)n1c(N)n[nH]c1=S ZINC000070883518 361851504 /nfs/dbraw/zinc/85/15/04/361851504.db2.gz FRQTWJQZFGKMGJ-BYPYZUCNSA-N 0 0 215.282 0.172 10 0 BCAERN COC[C@H](C)C(=O)NCCOC(C)C ZINC000182755470 538964328 /nfs/dbraw/zinc/96/43/28/538964328.db2.gz SOPVNIPIRYFCRE-VIFPVBQESA-N 0 0 203.282 0.810 10 0 BCAERN CCOc1cc2nc[nH]c(=O)c2cc1N ZINC000035383299 342746183 /nfs/dbraw/zinc/74/61/83/342746183.db2.gz WDDLMMNZQHCWHD-UHFFFAOYSA-N 0 0 205.217 0.904 10 0 BCAERN CC1CC(C(=O)N[C@@H]2CCNC(=O)CC2)C1 ZINC000616357654 342720486 /nfs/dbraw/zinc/72/04/86/342720486.db2.gz CIEATLFAXUSYNW-RTBKNWGFSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(c1ccccc1)N1CCO[C@H](CO)C1 ZINC000002511734 342721703 /nfs/dbraw/zinc/72/17/03/342721703.db2.gz WNYDFKJCTGKNFR-NSHDSACASA-N 0 0 221.256 0.520 10 0 BCAERN CCc1cc2c(nn1)CCc1c-2no[n+]1[O-] ZINC000003171803 342731137 /nfs/dbraw/zinc/73/11/37/342731137.db2.gz CXMFJRJTDZOBTH-UHFFFAOYSA-N 0 0 218.216 0.426 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)C1(O)CCC1 ZINC000184883395 538969441 /nfs/dbraw/zinc/96/94/41/538969441.db2.gz ZGPGSHMOIKDENM-BDAKNGLRSA-N 0 0 213.277 0.321 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)C1(O)CCC1 ZINC000184809897 538969332 /nfs/dbraw/zinc/96/93/32/538969332.db2.gz NAFFXNQUNZKTMR-UWVGGRQHSA-N 0 0 227.304 0.569 10 0 BCAERN CC(=O)[C@H](O)[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000145657483 342762198 /nfs/dbraw/zinc/76/21/98/342762198.db2.gz XAPHDBGLNQPKIJ-UWVGGRQHSA-N 0 0 225.200 0.578 10 0 BCAERN COC(=O)c1nc([C@H](C)O)cc(N)c1OC ZINC000147427835 342775835 /nfs/dbraw/zinc/77/58/35/342775835.db2.gz ONDBQMMYNQULOZ-YFKPBYRVSA-N 0 0 226.232 0.512 10 0 BCAERN CCOC(=O)[C@@H](N)CCC(=O)OC(C)(C)C ZINC000147685996 342779415 /nfs/dbraw/zinc/77/94/15/342779415.db2.gz LECKRIGOTMARGW-QMMMGPOBSA-N 0 0 231.292 0.999 10 0 BCAERN COc1cc2c(c(OC)c1)C(=O)O[C@H]2CO ZINC000147836089 342781528 /nfs/dbraw/zinc/78/15/28/342781528.db2.gz IDHVDZCDNBCUPX-VIFPVBQESA-N 0 0 224.212 0.908 10 0 BCAERN O=S1(=O)NCCCN1C1CCCCC1 ZINC000148367220 342790901 /nfs/dbraw/zinc/79/09/01/342790901.db2.gz XVFXDCXJGHMHCR-UHFFFAOYSA-N 0 0 218.322 0.859 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]1(C)[C@H]1CCCO1 ZINC000379546355 538978162 /nfs/dbraw/zinc/97/81/62/538978162.db2.gz WZPGJHJFWZPWCV-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N(C)CCO ZINC000188300898 538978181 /nfs/dbraw/zinc/97/81/81/538978181.db2.gz OPQXQSJQPWJZTF-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN NN1C(=S)N=NC1CC1CCSCC1 ZINC000157656059 342810886 /nfs/dbraw/zinc/81/08/86/342810886.db2.gz FQJGUSLOVOGMLY-UHFFFAOYSA-N 0 0 230.362 0.966 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncncc1Cl ZINC000624686920 342816357 /nfs/dbraw/zinc/81/63/57/342816357.db2.gz NXZAATKTRDPTPY-JGVFFNPUSA-N 0 0 229.667 0.692 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@@H]2O)nc(C)n1 ZINC000624682552 342819193 /nfs/dbraw/zinc/81/91/93/342819193.db2.gz PBUALPBHMQUXHP-UWVGGRQHSA-N 0 0 223.276 0.655 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncccc1F ZINC000624688903 342820406 /nfs/dbraw/zinc/82/04/06/342820406.db2.gz WWUCXFFPLMCAAA-BDAKNGLRSA-N 0 0 212.224 0.782 10 0 BCAERN C[C@H]1CN(C(=O)CC(=O)N(C)C)CCCO1 ZINC000174538785 361925676 /nfs/dbraw/zinc/92/56/76/361925676.db2.gz FCSZCBROWLVVSC-VIFPVBQESA-N 0 0 228.292 0.102 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@H](C)OCC2CC2)C1 ZINC000190474652 538989736 /nfs/dbraw/zinc/98/97/36/538989736.db2.gz STWXLJJPVBSAJQ-QMMMGPOBSA-N 0 0 240.303 0.148 10 0 BCAERN Cc1noc(Cn2c(C)nnc2Cl)n1 ZINC000071057105 361940675 /nfs/dbraw/zinc/94/06/75/361940675.db2.gz QIGCUURNJKAKIH-UHFFFAOYSA-N 0 0 213.628 0.980 10 0 BCAERN O=S1(=O)CC(NCc2ccc(F)cc2F)C1 ZINC000381584826 539004088 /nfs/dbraw/zinc/00/40/88/539004088.db2.gz HAJRUOCKNSQARL-UHFFFAOYSA-N 0 0 247.266 0.851 10 0 BCAERN Cc1nc(=NC2CC[NH+](CCO)CC2)s[n-]1 ZINC000381819987 539007557 /nfs/dbraw/zinc/00/75/57/539007557.db2.gz KMTZMBWKWBJLAF-UHFFFAOYSA-N 0 0 242.348 0.137 10 0 BCAERN CCOc1ccc(CS(N)(=O)=O)cc1OC ZINC000050350637 539010599 /nfs/dbraw/zinc/01/05/99/539010599.db2.gz YCUWXBHLUMQYIB-UHFFFAOYSA-N 0 0 245.300 0.882 10 0 BCAERN CCC[NH+]1CCC([C@H](C)S(N)(=O)=O)CC1 ZINC000050350641 539010604 /nfs/dbraw/zinc/01/06/04/539010604.db2.gz GRHMQDWFQJFDFC-VIFPVBQESA-N 0 0 234.365 0.785 10 0 BCAERN CN(C)c1ccc(CS(N)(=O)=O)cc1 ZINC000050349993 539010726 /nfs/dbraw/zinc/01/07/26/539010726.db2.gz ZOQGZJAMYUDKJO-UHFFFAOYSA-N 0 0 214.290 0.541 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(C=O)o1 ZINC000050544115 539010808 /nfs/dbraw/zinc/01/08/08/539010808.db2.gz AMDIXSRLHFMRKC-MRVPVSSYSA-N 0 0 208.217 0.546 10 0 BCAERN CN1CCCc2cc(CS(N)(=O)=O)ccc21 ZINC000050349848 539011022 /nfs/dbraw/zinc/01/10/22/539011022.db2.gz QFILHQPKZIYEQG-UHFFFAOYSA-N 0 0 240.328 0.858 10 0 BCAERN NS(=O)(=O)Cc1c[nH]nc1-c1cccs1 ZINC000050349613 539011026 /nfs/dbraw/zinc/01/10/26/539011026.db2.gz RWEBWYGUBZXWNZ-UHFFFAOYSA-N 0 0 243.313 0.927 10 0 BCAERN Cc1c(C(=O)N2CCCNC(=O)[C@H]2C)ccn1C ZINC000192617674 538996843 /nfs/dbraw/zinc/99/68/43/538996843.db2.gz MAOFJVFCVIGSRM-SNVBAGLBSA-N 0 0 249.314 0.684 10 0 BCAERN O=C([O-])c1ccnc(CC[NH+]2CCCC2)n1 ZINC000211512374 539022044 /nfs/dbraw/zinc/02/20/44/539022044.db2.gz GSVPYTPDEMITCY-UHFFFAOYSA-N 0 0 221.260 0.813 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](C2CCOCC2)C1 ZINC000107471262 539022480 /nfs/dbraw/zinc/02/24/80/539022480.db2.gz DCHOSLZFMHHUFB-ZJUUUORDSA-N 0 0 213.277 0.723 10 0 BCAERN COC(OC)C(=O)C1=C(O)CCCC1 ZINC000107944216 539027238 /nfs/dbraw/zinc/02/72/38/539027238.db2.gz FCQCREMSMMCJTA-ZETCQYMHSA-N 0 0 200.234 0.934 10 0 BCAERN CCc1cnn([C@@H](C)[C@@H](N)C(=O)OC)c1 ZINC000710720151 539028240 /nfs/dbraw/zinc/02/82/40/539028240.db2.gz UAOYCNJVDIOTCJ-IONNQARKSA-N 0 0 211.265 0.507 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@@H]1CSCN1 ZINC000037001101 398298878 /nfs/dbraw/zinc/29/88/78/398298878.db2.gz WMLPWKZZPAYUTD-HLTSFMKQSA-N 0 0 230.333 0.069 10 0 BCAERN O=C(c1cnns1)N1CCC[C@@H]1CO ZINC000042434291 362000760 /nfs/dbraw/zinc/00/07/60/362000760.db2.gz LQABVCPZAVHWLT-ZCFIWIBFSA-N 0 0 213.262 0.135 10 0 BCAERN CC1(C)COCCN1C(=O)CC(N)=S ZINC000042463101 362002113 /nfs/dbraw/zinc/00/21/13/362002113.db2.gz VDPJQJUWVUWVLQ-UHFFFAOYSA-N 0 0 216.306 0.300 10 0 BCAERN C[C@H](NC1=N[C@H](C)C[C@H](C)S1)C(N)=O ZINC000164972163 342861323 /nfs/dbraw/zinc/86/13/23/342861323.db2.gz IDIRZJAVJBACCX-VQVTYTSYSA-N 0 0 215.322 0.720 10 0 BCAERN C[C@@H]1OCC[C@@H]1[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-] ZINC000134723326 342878633 /nfs/dbraw/zinc/87/86/33/342878633.db2.gz OIQQGVKUZFTVIW-AATLWQCWSA-N 0 0 213.277 0.959 10 0 BCAERN COC(=O)[C@H](NO)c1cccc(OC)c1 ZINC000308756574 342867538 /nfs/dbraw/zinc/86/75/38/342867538.db2.gz XQJFZDDPIPXZFJ-SECBINFHSA-N 0 0 211.217 0.888 10 0 BCAERN COC(=O)c1cn(Cc2cnc(C)s2)nn1 ZINC000219441329 342869753 /nfs/dbraw/zinc/86/97/53/342869753.db2.gz AHKZTTSJPFTPIS-UHFFFAOYSA-N 0 0 238.272 0.878 10 0 BCAERN COC(=O)[C@H](NO)c1ccc(OC)cc1 ZINC000308765007 342870077 /nfs/dbraw/zinc/87/00/77/342870077.db2.gz YRXDCXOFQOGDHZ-SECBINFHSA-N 0 0 211.217 0.888 10 0 BCAERN CC[C@@H](NC[C@H]1CN(CC)CCO1)C(=O)OC ZINC000134620346 342873229 /nfs/dbraw/zinc/87/32/29/342873229.db2.gz SPQSAHHTJZFMOP-WDEREUQCSA-N 0 0 244.335 0.248 10 0 BCAERN Cc1nonc1C[C@@H]1CSC[C@@H]1O ZINC000134656995 342875437 /nfs/dbraw/zinc/87/54/37/342875437.db2.gz CFWBRBAPRJCCFO-SVRRBLITSA-N 0 0 200.263 0.644 10 0 BCAERN CCN1CCO[C@H](CNC(=O)N2CCCC2)C1 ZINC000134705072 342878332 /nfs/dbraw/zinc/87/83/32/342878332.db2.gz PIGWRJDAUDHRAK-LLVKDONJSA-N 0 0 241.335 0.513 10 0 BCAERN CC(C)(C)ONC1CCS(=O)(=O)CC1 ZINC000134491231 342858882 /nfs/dbraw/zinc/85/88/82/342858882.db2.gz UYNXTOZFJABECN-UHFFFAOYSA-N 0 0 221.322 0.883 10 0 BCAERN CCCCOC[C@H](O)CNCc1ncn(C)n1 ZINC000233001359 342894299 /nfs/dbraw/zinc/89/42/99/342894299.db2.gz AKRROARWBKZHCN-SNVBAGLBSA-N 0 0 242.323 0.082 10 0 BCAERN C[C@@H]1C[C@@]2(CCO1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226595169 342899315 /nfs/dbraw/zinc/89/93/15/342899315.db2.gz CPBVJURWEIWICM-BHNWBGBOSA-N 0 0 217.290 0.671 10 0 BCAERN C[C@H](O)CNc1nc[n-]c(=O)c1Br ZINC000165188907 342880731 /nfs/dbraw/zinc/88/07/31/342880731.db2.gz YTGMPKTYVJQMBY-BYPYZUCNSA-N 0 0 248.080 0.325 10 0 BCAERN CN(Cc1nnsc1N)[C@H]1CCOC1 ZINC000134763450 342883711 /nfs/dbraw/zinc/88/37/11/342883711.db2.gz OVYOZEFVRPKBLP-LURJTMIESA-N 0 0 214.294 0.341 10 0 BCAERN COC(=O)c1cn(C[C@H](OC)C2CC2)nn1 ZINC000400233711 398320915 /nfs/dbraw/zinc/32/09/15/398320915.db2.gz HWXRRKZFWJJLGD-VIFPVBQESA-N 0 0 225.248 0.490 10 0 BCAERN Cc1cccc(O)c1C(=O)N[C@@H]1CCNC1=O ZINC000628035861 342888885 /nfs/dbraw/zinc/88/88/85/342888885.db2.gz FLIGMWFTLWUYNC-MRVPVSSYSA-N 0 0 234.255 0.319 10 0 BCAERN O=C1CN(C[C@@H]2CCSC2)C(=O)N1 ZINC000228621877 398325342 /nfs/dbraw/zinc/32/53/42/398325342.db2.gz AKQVECSZLSIESI-LURJTMIESA-N 0 0 200.263 0.291 10 0 BCAERN C[C@H]1NCC(=O)N1C[C@@H]1CCSC1 ZINC000228630253 398325405 /nfs/dbraw/zinc/32/54/05/398325405.db2.gz IBSVYMQPDCMPNT-YUMQZZPRSA-N 0 0 200.307 0.517 10 0 BCAERN O=C1NCCC[C@@H]1NCc1nccs1 ZINC000082394835 398337454 /nfs/dbraw/zinc/33/74/54/398337454.db2.gz VCQKDHXEBIABHI-ZETCQYMHSA-N 0 0 211.290 0.511 10 0 BCAERN C[C@H](O)[C@H](O)[C@@H](O)CN=Nc1ccccc1 ZINC000034521276 346891850 /nfs/dbraw/zinc/89/18/50/346891850.db2.gz BIVHIDUIIIYYKK-BOAFTQECSA-N 0 0 224.260 0.187 10 0 BCAERN COC(=O)[C@@H](N)c1ccc2c(c1)OCO2 ZINC000034535210 346902309 /nfs/dbraw/zinc/90/23/09/346902309.db2.gz MJOZIZCNTVZUHB-VIFPVBQESA-N 0 0 209.201 0.588 10 0 BCAERN C=CCN1C(=O)C(=O)[C@@H]1[C@H]1COC(C)(C)O1 ZINC000036405481 342992527 /nfs/dbraw/zinc/99/25/27/342992527.db2.gz UNOCWZITPNQZOY-SFYZADRCSA-N 0 0 225.244 0.104 10 0 BCAERN COC(=O)C1(C(=O)OC)CSCSC1 ZINC000117367881 342984859 /nfs/dbraw/zinc/98/48/59/342984859.db2.gz MGOHDRDYKIDCRG-UHFFFAOYSA-N 0 0 236.314 0.756 10 0 BCAERN N[C@@H](C(=O)NCc1ccccc1)c1cnccn1 ZINC000036427637 342998091 /nfs/dbraw/zinc/99/80/91/342998091.db2.gz HLYQXGXJKYXZCB-GFCCVEGCSA-N 0 0 242.282 0.793 10 0 BCAERN C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=O ZINC000036449284 343002498 /nfs/dbraw/zinc/00/24/98/343002498.db2.gz OZQMDZADIJPOGH-UTINFBMNSA-N 0 0 228.244 0.633 10 0 BCAERN CN(C)c1ccc(C(=O)OC[C@@H](O)CO)cc1 ZINC000118134348 343042398 /nfs/dbraw/zinc/04/23/98/343042398.db2.gz MWWUYNZIWPQPBB-NSHDSACASA-N 0 0 239.271 0.263 10 0 BCAERN Cc1cnc(CN2C[C@@H](F)C[C@H]2CO)o1 ZINC000335909787 136262115 /nfs/dbraw/zinc/26/21/15/136262115.db2.gz VVOMNOITSOJEOI-IUCAKERBSA-N 0 0 214.240 0.888 10 0 BCAERN CCS(=O)(=O)c1ccccc1CO ZINC000158989974 346918204 /nfs/dbraw/zinc/91/82/04/346918204.db2.gz SELHVSAECQCFFO-UHFFFAOYSA-N 0 0 200.259 0.973 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)c1cc[nH]n1 ZINC000177030724 346920877 /nfs/dbraw/zinc/92/08/77/346920877.db2.gz QNAGRXMQNJYUTP-SNVBAGLBSA-N 0 0 236.319 0.966 10 0 BCAERN Cc1c(N)n[nH]c1[C@H](C)S(C)(=O)=O ZINC000167745162 346922473 /nfs/dbraw/zinc/92/24/73/346922473.db2.gz YDIDGVHKYVDQEC-YFKPBYRVSA-N 0 0 203.267 0.406 10 0 BCAERN CCc1c(N)n[nH]c1[C@@H](C)S(C)(=O)=O ZINC000167746589 346922501 /nfs/dbraw/zinc/92/25/01/346922501.db2.gz MITBHDAAFBPZCE-RXMQYKEDSA-N 0 0 217.294 0.660 10 0 BCAERN COC(=O)C[C@@H](C(=O)CC(C)C)C(=O)OC ZINC000140333885 343072085 /nfs/dbraw/zinc/07/20/85/343072085.db2.gz XZRIQNWKGOZOJT-QMMMGPOBSA-N 0 0 230.260 0.954 10 0 BCAERN CC(C)(C)OC(=O)CN1CCCC[C@H](O)C1=O ZINC000584880113 343080284 /nfs/dbraw/zinc/08/02/84/343080284.db2.gz XMZBNDPTJNSBBU-VIFPVBQESA-N 0 0 243.303 0.702 10 0 BCAERN CC1=NN(c2ccc(N)cn2)C(=O)[C@H]1F ZINC000584880297 343080666 /nfs/dbraw/zinc/08/06/66/343080666.db2.gz MBMRUBCGOZLSCO-QMMMGPOBSA-N 0 0 208.196 0.724 10 0 BCAERN CC1=NN(c2cncc(N)c2)C(=O)[C@H]1F ZINC000584880413 343080688 /nfs/dbraw/zinc/08/06/88/343080688.db2.gz ZRVBHBURXOWTHZ-QMMMGPOBSA-N 0 0 208.196 0.724 10 0 BCAERN CNc1cc(C(=O)[O-])[nH+]c2c1CCN(C)C2 ZINC000584881701 343082844 /nfs/dbraw/zinc/08/28/44/343082844.db2.gz NABDFADPMWIAEP-UHFFFAOYSA-N 0 0 221.260 0.809 10 0 BCAERN O=C([O-])[C@@H]1CCc2nnn([C@@H]3CC[NH2+]C3)c2C1 ZINC000584883085 343085729 /nfs/dbraw/zinc/08/57/29/343085729.db2.gz GMELRXZWOVLUSY-HTQZYQBOSA-N 0 0 236.275 0.002 10 0 BCAERN COc1cccc(NCCc2nnc(C[NH3+])[nH]2)c1 ZINC000072236520 343088130 /nfs/dbraw/zinc/08/81/30/343088130.db2.gz MYQYNRPMDJVZRT-UHFFFAOYSA-N 0 0 247.302 0.927 10 0 BCAERN CCC(=O)N[C@H]1CCC[N@H+](CC(=O)[O-])C1 ZINC000380251596 343078142 /nfs/dbraw/zinc/07/81/42/343078142.db2.gz PIAIQBMLQBPAFP-QMMMGPOBSA-N 0 0 214.265 0.062 10 0 BCAERN Cc1ccc(N)c(N2CCN(CC(N)=O)CC2)c1 ZINC000141442020 343095240 /nfs/dbraw/zinc/09/52/40/343095240.db2.gz QIOCAZRSKGVAQH-UHFFFAOYSA-N 0 0 248.330 0.185 10 0 BCAERN CCOC(=O)C(=O)[C@@H]1CCO[C@@H]1OCC ZINC000141530274 343096226 /nfs/dbraw/zinc/09/62/26/343096226.db2.gz TVTWPCPPHWDLGQ-XVKPBYJWSA-N 0 0 216.233 0.518 10 0 BCAERN CC(C)Nc1nc([S@](C)=O)ncc1C(N)=O ZINC000143572745 343126016 /nfs/dbraw/zinc/12/60/16/343126016.db2.gz HAGZXWJDXAZNQL-MRXNPFEDSA-N 0 0 242.304 0.133 10 0 BCAERN C[C@@]1(CNC(=O)[C@H]2CNC(=O)C2)CC1(F)F ZINC000618604134 343129656 /nfs/dbraw/zinc/12/96/56/343129656.db2.gz OJTPHWZXTGLNMG-MUWHJKNJSA-N 0 0 232.230 0.284 10 0 BCAERN Nc1ccccc1NC(=O)[C@H]1CCC(=O)N1 ZINC000036269960 343142966 /nfs/dbraw/zinc/14/29/66/343142966.db2.gz HOVIHFVVYRGLBO-SECBINFHSA-N 0 0 219.244 0.486 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)NC[C@@H](CC(C)C)C(=O)[O-] ZINC000094703851 343156602 /nfs/dbraw/zinc/15/66/02/343156602.db2.gz USZUHMMSXIRSEN-NXEZZACHSA-N 0 0 244.335 0.977 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000145336499 343161564 /nfs/dbraw/zinc/16/15/64/343161564.db2.gz SAHAQHNNCFKTCJ-SNVBAGLBSA-N 0 0 218.256 0.613 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000133389600 343190402 /nfs/dbraw/zinc/19/04/02/343190402.db2.gz SPCVSDXZOQZSIY-GFCCVEGCSA-N 0 0 242.319 0.842 10 0 BCAERN CNc1c(N)c(=O)n(C)c(=S)n1C ZINC000238324100 343255332 /nfs/dbraw/zinc/25/53/32/343255332.db2.gz BKHXIUAUPJSACI-UHFFFAOYSA-N 0 0 200.267 0.077 10 0 BCAERN Cc1ncsc1CNC(=O)[C@H]1COCCN1 ZINC000083873675 136286665 /nfs/dbraw/zinc/28/66/65/136286665.db2.gz FLCZUIILBDPMPC-MRVPVSSYSA-N 0 0 241.316 0.056 10 0 BCAERN CCOC(=O)c1cc2c(nc1N)CCC(=O)C2 ZINC000146943740 343320533 /nfs/dbraw/zinc/32/05/33/343320533.db2.gz FRSXEIXYUKQTOH-UHFFFAOYSA-N 0 0 234.255 0.898 10 0 BCAERN Cc1nc(Cl)nc(NN(C)C)c1N ZINC000234248749 343380265 /nfs/dbraw/zinc/38/02/65/343380265.db2.gz AVFLRKJMBYZIFB-UHFFFAOYSA-N 0 0 201.661 0.909 10 0 BCAERN COc1c(O)cc([C@H]([NH3+])C(=O)[O-])cc1O ZINC000038952170 343380818 /nfs/dbraw/zinc/38/08/18/343380818.db2.gz BSBIBZWVRWBOSX-ZETCQYMHSA-N 0 0 213.189 0.191 10 0 BCAERN O=C([O-])c1cccc(NC2=[NH+]CCN2)c1 ZINC000039085540 343381610 /nfs/dbraw/zinc/38/16/10/343381610.db2.gz YJXDHWJMANLZHD-UHFFFAOYSA-N 0 0 205.217 0.756 10 0 BCAERN [NH3+][C@H]1Cc2cccc(C(=O)[O-])c2NC1=O ZINC000039086912 343381968 /nfs/dbraw/zinc/38/19/68/343381968.db2.gz NSLJATRLMJYHTM-ZETCQYMHSA-N 0 0 206.201 0.207 10 0 BCAERN CCOc1nc(OC)c(C=O)c(OC)n1 ZINC000039099841 343383520 /nfs/dbraw/zinc/38/35/20/343383520.db2.gz QIZSHGDPFHFLFF-UHFFFAOYSA-N 0 0 212.205 0.705 10 0 BCAERN CCCc1nc2nn(C)c(C)c2c(=O)[nH]1 ZINC000039105512 343384869 /nfs/dbraw/zinc/38/48/69/343384869.db2.gz HUYPRRMVXFNQGY-UHFFFAOYSA-N 0 0 206.249 0.918 10 0 BCAERN CC1(C)C[NH2+]C[C@H]1[N-]C(=O)C(F)(F)F ZINC000039109037 343384878 /nfs/dbraw/zinc/38/48/78/343384878.db2.gz LZTJSJKRAVATFJ-RXMQYKEDSA-N 0 0 210.199 0.663 10 0 BCAERN COC(=O)C/C=C/[C@H](C)N1CCOCC1 ZINC000039242500 343387281 /nfs/dbraw/zinc/38/72/81/343387281.db2.gz XPBIOJTYNQOQBS-FSIBCCDJSA-N 0 0 213.277 0.826 10 0 BCAERN Nc1cccc(C(=O)N2CCOCC2)c1O ZINC000039221739 343387473 /nfs/dbraw/zinc/38/74/73/343387473.db2.gz ODRMNMSTKLOZNT-UHFFFAOYSA-N 0 0 222.244 0.447 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCC[C@@H]2O)[C@H]1C(=O)[O-] ZINC000299905948 349807217 /nfs/dbraw/zinc/80/72/17/349807217.db2.gz DOUBSJRRINNAMS-DOLQZWNJSA-N 0 0 213.277 0.695 10 0 BCAERN Cn1ccc([C@](O)(C[NH3+])C(F)(F)F)c1 ZINC000039947686 343393746 /nfs/dbraw/zinc/39/37/46/343393746.db2.gz FMIJGJPKKYINBJ-SSDOTTSWSA-N 0 0 208.183 0.734 10 0 BCAERN COC(=O)c1cn([C@@H]2CCCC[C@@H]2O)nn1 ZINC000040555257 343406826 /nfs/dbraw/zinc/40/68/26/343406826.db2.gz BGODSZVUMNXWHB-BDAKNGLRSA-N 0 0 225.248 0.541 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@H]2CCC[C@@H]21 ZINC000349368235 136343541 /nfs/dbraw/zinc/34/35/41/136343541.db2.gz NQJATUKZGUEYLU-VGMNWLOBSA-N 0 0 208.261 0.133 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCC[C@H](O)C1 ZINC000335680772 136328809 /nfs/dbraw/zinc/32/88/09/136328809.db2.gz FXAOZSHWSYUPMD-LURJTMIESA-N 0 0 247.238 0.335 10 0 BCAERN CC[C@@H](C)n1cc(S(N)(=O)=O)cn1 ZINC000042415286 343437133 /nfs/dbraw/zinc/43/71/33/343437133.db2.gz URAVVFKZDLQODG-ZCFIWIBFSA-N 0 0 203.267 0.502 10 0 BCAERN COCCOCC(=O)N1C[C@@H]2CCC[C@H]21 ZINC000349348431 136342490 /nfs/dbraw/zinc/34/24/90/136342490.db2.gz MXVSKDWVKRJABH-VHSXEESVSA-N 0 0 213.277 0.660 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)N1CCCC1 ZINC000083154085 343477775 /nfs/dbraw/zinc/47/77/75/343477775.db2.gz SUGGZBOWKCBTEO-UHFFFAOYSA-N 0 0 234.321 0.142 10 0 BCAERN NS(=O)(=O)c1cccc(C(F)(F)F)n1 ZINC000044272118 343497155 /nfs/dbraw/zinc/49/71/55/343497155.db2.gz JIRJJIRRQYQKAE-UHFFFAOYSA-N 0 0 226.179 0.748 10 0 BCAERN COC[C@H](O)CN(C)c1nnc(C)s1 ZINC000083584976 343491037 /nfs/dbraw/zinc/49/10/37/343491037.db2.gz VNDWDAOWBKISSJ-SSDOTTSWSA-N 0 0 217.294 0.290 10 0 BCAERN COCCN(C)[C@H]1Cc2ccc(N)cc2NC1=O ZINC000203048405 343495364 /nfs/dbraw/zinc/49/53/64/343495364.db2.gz DRDRTJYAYPZUCB-LBPRGKRZSA-N 0 0 249.314 0.710 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1nc[nH]n1 ZINC000616646718 343530538 /nfs/dbraw/zinc/53/05/38/343530538.db2.gz AFIFDJHNLZCQET-MRVPVSSYSA-N 0 0 210.237 0.115 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2ccno2)C1 ZINC000616650982 343530875 /nfs/dbraw/zinc/53/08/75/343530875.db2.gz NGPWHIKPAFLRNC-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN CC(C)(C)c1cc2[nH]c(=O)cc(N)n2n1 ZINC000711998348 537783772 /nfs/dbraw/zinc/78/37/72/537783772.db2.gz YIBOPIXPADCYPP-UHFFFAOYSA-N 0 0 206.249 0.902 10 0 BCAERN CCCCC(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000616769074 343563410 /nfs/dbraw/zinc/56/34/10/343563410.db2.gz XQFILDNJVJHKJG-SCVCMEIPSA-N 0 0 237.303 0.864 10 0 BCAERN OCCc1cnc2nc(C3CC3)nn2c1 ZINC000711998450 537784092 /nfs/dbraw/zinc/78/40/92/537784092.db2.gz ZBHNIZXEASROHX-UHFFFAOYSA-N 0 0 204.233 0.537 10 0 BCAERN OC[C@H]1O[C@@H](c2cccnc2Cl)C[C@@H]1O ZINC000205262073 343621934 /nfs/dbraw/zinc/62/19/34/343621934.db2.gz AKWICQBTKORZBP-DJLDLDEBSA-N 0 0 229.663 0.918 10 0 BCAERN Nc1cc(=O)nc(Nc2ccc3c(c2)OCO3)[nH]1 ZINC000049474092 343599345 /nfs/dbraw/zinc/59/93/45/343599345.db2.gz YFIJFOBFRGWMAE-UHFFFAOYSA-N 0 0 246.226 0.824 10 0 BCAERN COCc1nc(N)nc(N2CCCC2)n1 ZINC000049474038 343599537 /nfs/dbraw/zinc/59/95/37/343599537.db2.gz LIANVXNBHZWNGB-UHFFFAOYSA-N 0 0 209.253 0.200 10 0 BCAERN CC1(C)C[C@@]1(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000620080416 343642492 /nfs/dbraw/zinc/64/24/92/343642492.db2.gz NWERJXHZGJFZPD-WRWORJQWSA-N 0 0 210.277 0.427 10 0 BCAERN O=C(Cc1ccccn1)[C@@H]1COCCO1 ZINC000055302383 343667664 /nfs/dbraw/zinc/66/76/64/343667664.db2.gz VQSRZRSDDDODEM-NSHDSACASA-N 0 0 207.229 0.609 10 0 BCAERN COC(=O)c1nnc([C@]2(C)CCCO2)o1 ZINC000165551223 343691056 /nfs/dbraw/zinc/69/10/56/343691056.db2.gz TXCHYMJQMPGFIN-VIFPVBQESA-N 0 0 212.205 0.882 10 0 BCAERN COC(=O)CCn1cc(Br)c(N)n1 ZINC000068959449 537804347 /nfs/dbraw/zinc/80/43/47/537804347.db2.gz BXGARYYSUOJIMQ-UHFFFAOYSA-N 0 0 248.080 0.791 10 0 BCAERN Cc1nccn1Cc1nnsc1NN ZINC000051147546 346955387 /nfs/dbraw/zinc/95/53/87/346955387.db2.gz NMLNECRVOWNGAU-UHFFFAOYSA-N 0 0 210.266 0.377 10 0 BCAERN COC(=O)c1nnc(-c2cnoc2C)o1 ZINC000165563435 343745948 /nfs/dbraw/zinc/74/59/48/343745948.db2.gz BKFNSUQBCFOCGP-UHFFFAOYSA-N 0 0 209.161 0.820 10 0 BCAERN COc1ccccc1C(=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000013906314 343710968 /nfs/dbraw/zinc/71/09/68/343710968.db2.gz SPJHXRHVIFGFCY-MRVPVSSYSA-N 0 0 223.228 0.680 10 0 BCAERN Cc1cc(CO)ccc1S(N)(=O)=O ZINC000059702452 343712343 /nfs/dbraw/zinc/71/23/43/343712343.db2.gz FENJAVLFYVUYPL-UHFFFAOYSA-N 0 0 201.247 0.135 10 0 BCAERN COC(=O)c1nnc([C@@H]2OCC[C@H]2C)o1 ZINC000165556746 343718380 /nfs/dbraw/zinc/71/83/80/343718380.db2.gz JELPLPSZGKUXAT-PHDIDXHHSA-N 0 0 212.205 0.954 10 0 BCAERN O=Cc1nc2c(s1)CS(=O)(=O)CC2 ZINC000061798698 343729123 /nfs/dbraw/zinc/72/91/23/343729123.db2.gz QFZBEMGEINQNHQ-UHFFFAOYSA-N 0 0 217.271 0.427 10 0 BCAERN C[C@@H]1CN(C(=O)CC(N)=S)CCCO1 ZINC000061932374 343730391 /nfs/dbraw/zinc/73/03/91/343730391.db2.gz NECQQWMIIQFQQM-SSDOTTSWSA-N 0 0 216.306 0.300 10 0 BCAERN CCC[C@@H](C)Cn1cc(N)c(=O)[nH]c1=O ZINC000082614592 537808145 /nfs/dbraw/zinc/80/81/45/537808145.db2.gz QCQJITBEDQFFQG-SSDOTTSWSA-N 0 0 211.265 0.555 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cc(C)nc(C)n2)C1 ZINC000284638817 537808934 /nfs/dbraw/zinc/80/89/34/537808934.db2.gz VPBKBRQZTGIMPN-WDEREUQCSA-N 0 0 237.303 0.679 10 0 BCAERN CC(C)(C)CCn1cc(N)c(=O)[nH]c1=O ZINC000082614606 537809236 /nfs/dbraw/zinc/80/92/36/537809236.db2.gz PEDXONDVNVXUPZ-UHFFFAOYSA-N 0 0 211.265 0.555 10 0 BCAERN NNc1snnc1CSc1nc[nH]n1 ZINC000051150417 346963876 /nfs/dbraw/zinc/96/38/76/346963876.db2.gz IEXGCZXZBUIVQD-UHFFFAOYSA-N 0 0 229.294 0.234 10 0 BCAERN O=C1CN(CC=C(Cl)Cl)C(=O)N1 ZINC000407278483 343765733 /nfs/dbraw/zinc/76/57/33/343765733.db2.gz BUFOPSXKZNTYBE-UHFFFAOYSA-N 0 0 209.032 0.857 10 0 BCAERN O=C(NCc1ccccc1)N1CC[C@H](O)C1 ZINC000221975404 349879029 /nfs/dbraw/zinc/87/90/29/349879029.db2.gz WKUZFZYKANAJCT-NSHDSACASA-N 0 0 220.272 0.963 10 0 BCAERN NC(=O)NC(=O)CC1CCSCC1 ZINC000157795516 343860915 /nfs/dbraw/zinc/86/09/15/343860915.db2.gz FHQQWFSMDNNGBE-UHFFFAOYSA-N 0 0 202.279 0.715 10 0 BCAERN Nc1nn(CC(=O)N2CCCC2)cc1Cl ZINC000069759655 537831947 /nfs/dbraw/zinc/83/19/47/537831947.db2.gz CFURYHIWBWZTHF-UHFFFAOYSA-N 0 0 228.683 0.741 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@@H](O)C1 ZINC000299913202 349881960 /nfs/dbraw/zinc/88/19/60/349881960.db2.gz OZNBWCWUVAENTK-LPEHRKFASA-N 0 0 215.293 0.798 10 0 BCAERN NC1=NC(=O)[C@H]2c3ccsc3CCN12 ZINC000157808532 343886640 /nfs/dbraw/zinc/88/66/40/343886640.db2.gz YJPSDPDUKKHNQU-SSDOTTSWSA-N 0 0 207.258 0.502 10 0 BCAERN C[C@H]1CN(C(=O)c2ccon2)C[C@H](C)O1 ZINC000067703807 343901549 /nfs/dbraw/zinc/90/15/49/343901549.db2.gz VFSFHRDDJVKYLZ-YUMQZZPRSA-N 0 0 210.233 0.924 10 0 BCAERN CCOC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759681 537832261 /nfs/dbraw/zinc/83/22/61/537832261.db2.gz VDTZKTFCANZRBG-UHFFFAOYSA-N 0 0 203.629 0.682 10 0 BCAERN Cc1cn([C@H](C)C(=O)NC(C)C)nc1N ZINC000069760349 537832630 /nfs/dbraw/zinc/83/26/30/537832630.db2.gz NTQYOCULOBBKAN-MRVPVSSYSA-N 0 0 210.281 0.859 10 0 BCAERN Cc1cn(CC(=O)N2CCCC2)nc1N ZINC000069760255 537832897 /nfs/dbraw/zinc/83/28/97/537832897.db2.gz SIEUMSCVKWTJAR-UHFFFAOYSA-N 0 0 208.265 0.396 10 0 BCAERN C[C@@H](Nc1nncs1)c1nncn1C ZINC000069966612 343945193 /nfs/dbraw/zinc/94/51/93/343945193.db2.gz DQGDQCCNSNFSLU-RXMQYKEDSA-N 0 0 210.266 0.840 10 0 BCAERN CCN1CCO[C@@H](CNc2nc(C)ns2)C1 ZINC000127181828 343919642 /nfs/dbraw/zinc/91/96/42/343919642.db2.gz SOXDWXOCISMGTL-VIFPVBQESA-N 0 0 242.348 0.979 10 0 BCAERN CCN1CCO[C@H](CNc2cccnn2)C1 ZINC000126492252 343924093 /nfs/dbraw/zinc/92/40/93/343924093.db2.gz KZIRDICYICFEKD-SNVBAGLBSA-N 0 0 222.292 0.609 10 0 BCAERN C[C@@H](C(=O)NC1CC1)n1cc(C(C)(C)[NH3+])nn1 ZINC000070118853 343948249 /nfs/dbraw/zinc/94/82/49/343948249.db2.gz BJGOPUODGGVEHW-ZETCQYMHSA-N 0 0 237.307 0.312 10 0 BCAERN CC[C@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CCOC2)C1 ZINC000070533320 343952248 /nfs/dbraw/zinc/95/22/48/343952248.db2.gz GYOINMPWKLNKRL-KOLCDFICSA-N 0 0 213.277 0.962 10 0 BCAERN CC[C@@]1(C(=O)[O-])CC[N@@H+]([C@@H]2CCOC2)C1 ZINC000070533321 343952263 /nfs/dbraw/zinc/95/22/63/343952263.db2.gz GYOINMPWKLNKRL-MWLCHTKSSA-N 0 0 213.277 0.962 10 0 BCAERN CNC(=S)N1CCC[N@H+](C)C[C@H]1C ZINC000234365576 343954276 /nfs/dbraw/zinc/95/42/76/343954276.db2.gz DZRPVHVWUZTCBE-MRVPVSSYSA-N 0 0 201.339 0.517 10 0 BCAERN CC[C@@]1(C)CSC(NCC(=O)NC)=N1 ZINC000070890656 343956909 /nfs/dbraw/zinc/95/69/09/343956909.db2.gz GPELHAKNXBJINB-VIFPVBQESA-N 0 0 215.322 0.594 10 0 BCAERN CNS(=O)(=O)Nc1ccc(Cl)nc1 ZINC000234392229 343963522 /nfs/dbraw/zinc/96/35/22/343963522.db2.gz ZTKOXRRVPWRLTL-UHFFFAOYSA-N 0 0 221.669 0.611 10 0 BCAERN COCc1nnc(I)o1 ZINC000157870243 344059928 /nfs/dbraw/zinc/05/99/28/344059928.db2.gz WEICBJCVXSGDJQ-UHFFFAOYSA-N 0 0 240.000 0.821 10 0 BCAERN CC(=O)N1CC(CNC(=O)OC(C)(C)C)C1 ZINC000238148344 344103299 /nfs/dbraw/zinc/10/32/99/344103299.db2.gz WZTBQLLBLMSVDK-UHFFFAOYSA-N 0 0 228.292 0.989 10 0 BCAERN Cc1ccc(F)c([C@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000235768058 344129846 /nfs/dbraw/zinc/12/98/46/344129846.db2.gz ALLOECUPIYMRLV-IUCAKERBSA-N 0 0 213.208 0.579 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccc2nccnc2n1 ZINC000083420702 344176355 /nfs/dbraw/zinc/17/63/55/344176355.db2.gz SMHGKJCGVYZBMB-SECBINFHSA-N 0 0 243.270 0.715 10 0 BCAERN C[C@]1(O)CCN(c2ccc(C=O)cn2)C1 ZINC000235774871 344131371 /nfs/dbraw/zinc/13/13/71/344131371.db2.gz LPPCPGUYOWJFGP-NSHDSACASA-N 0 0 206.245 0.855 10 0 BCAERN C[C@@H]1C[C@]2(C[N@@H+]1C)N[C@H](C(=O)[O-])CS2 ZINC000127316749 344133977 /nfs/dbraw/zinc/13/39/77/344133977.db2.gz HARUXYGUBNKLMB-FJXKBIBVSA-N 0 0 216.306 0.196 10 0 BCAERN NN=c1ncc(-c2cccc(O)c2)n[n-]1 ZINC000216290730 344143520 /nfs/dbraw/zinc/14/35/20/344143520.db2.gz NSTGMSYAPPZNTF-UHFFFAOYSA-N 0 0 203.205 0.530 10 0 BCAERN COC(=O)c1ccnc(N2CCC[C@H]2CO)c1 ZINC000234629198 344157472 /nfs/dbraw/zinc/15/74/72/344157472.db2.gz MTINZWFFDWXHSO-JTQLQIEISA-N 0 0 236.271 0.829 10 0 BCAERN COC1CC(C(=O)N2C[C@H](C)C[C@H](O)C2)C1 ZINC000627694026 344207147 /nfs/dbraw/zinc/20/71/47/344207147.db2.gz IOKSCAYKXHSXJH-VKAADOFISA-N 0 0 227.304 0.641 10 0 BCAERN CC1(C)OCC[C@@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000620513569 344207166 /nfs/dbraw/zinc/20/71/66/344207166.db2.gz XEOKUGAQOTXLLK-DTWKUNHWSA-N 0 0 240.303 0.054 10 0 BCAERN CC(C)C(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616573976 344185945 /nfs/dbraw/zinc/18/59/45/344185945.db2.gz VGGXJQVBSDVWCO-SNVBAGLBSA-N 0 0 242.319 0.683 10 0 BCAERN CCCC(=O)N1CCC(CO)(CO)CC1 ZINC000616573452 344186471 /nfs/dbraw/zinc/18/64/71/344186471.db2.gz SDYPOWDKZOQYFU-UHFFFAOYSA-N 0 0 215.293 0.380 10 0 BCAERN C[C@H](O)C[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000228170392 259374341 /nfs/dbraw/zinc/37/43/41/259374341.db2.gz VQKYRRLLUJUOAJ-AATLWQCWSA-N 0 0 215.293 0.687 10 0 BCAERN COC(=O)CCCCSC[C@@H](O)CO ZINC000600536136 344259911 /nfs/dbraw/zinc/25/99/11/344259911.db2.gz LZPPFSXGPFSVKX-QMMMGPOBSA-N 0 0 222.306 0.416 10 0 BCAERN COc1c(Br)nc[nH]c1=O ZINC000165985659 344268382 /nfs/dbraw/zinc/26/83/82/344268382.db2.gz YRPHJUTZUCDQQV-UHFFFAOYSA-N 0 0 205.011 0.541 10 0 BCAERN Cc1cnc(CN2C[C@H](O)CC2=O)s1 ZINC000235932514 344274072 /nfs/dbraw/zinc/27/40/72/344274072.db2.gz CQJSOZPDKWVCJH-SSDOTTSWSA-N 0 0 212.274 0.545 10 0 BCAERN Cn1cc(CC(=O)[C@@H]2CSCCS2)nn1 ZINC000236108428 344297636 /nfs/dbraw/zinc/29/76/36/344297636.db2.gz HLUDDBVNEUXXAW-VIFPVBQESA-N 0 0 243.357 0.775 10 0 BCAERN Cn1cc(CC(=O)C(F)(F)Cl)nn1 ZINC000236067296 344291462 /nfs/dbraw/zinc/29/14/62/344291462.db2.gz NTUSMOLLQBWARG-UHFFFAOYSA-N 0 0 209.583 0.758 10 0 BCAERN CCOC[C@H](C)N[C@H](C)c1nncn1C ZINC000133242741 344316207 /nfs/dbraw/zinc/31/62/07/344316207.db2.gz UVVPDPSJGFBPDD-DTWKUNHWSA-N 0 0 212.297 0.891 10 0 BCAERN Nc1cc(NC[C@@H](O)C(F)F)ncn1 ZINC000236342988 344355574 /nfs/dbraw/zinc/35/55/74/344355574.db2.gz FTVKVXCNGWYCSP-SCSAIBSYSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1cnc(NC[C@@H](O)C(F)F)cn1 ZINC000236368459 344357101 /nfs/dbraw/zinc/35/71/01/344357101.db2.gz YHGCTBYIAACDMP-SCSAIBSYSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1ncnc(O[C@@H]2CCOC2)c1Cl ZINC000236362194 344357504 /nfs/dbraw/zinc/35/75/04/344357504.db2.gz KIDNBDVGZMBQSO-RXMQYKEDSA-N 0 0 215.640 0.880 10 0 BCAERN CO[C@@H]1CCC[C@@H]1NC(=O)C(C)(C)O ZINC000234843653 344307161 /nfs/dbraw/zinc/30/71/61/344307161.db2.gz SKEMXJZJVFCZLL-JGVFFNPUSA-N 0 0 201.266 0.441 10 0 BCAERN Nc1ccc(N2CCN(C3COC3)CC2)cn1 ZINC000219964723 344307500 /nfs/dbraw/zinc/30/75/00/344307500.db2.gz JOMBEYAGRYINHF-UHFFFAOYSA-N 0 0 234.303 0.185 10 0 BCAERN CSC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000105276566 344465846 /nfs/dbraw/zinc/46/58/46/344465846.db2.gz JWMLXOAEVWDZHW-ULAWRXDQSA-N 0 0 220.290 0.587 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@H](C)[C@@H](O)C1 ZINC000230265631 344476489 /nfs/dbraw/zinc/47/64/89/344476489.db2.gz SWFLUAITIRBOCG-VGMNWLOBSA-N 0 0 201.266 0.552 10 0 BCAERN CO[C@@H]1[C@@H]2OC(C)(C)O[C@H]2[C@@H](C)O[C@@H]1OC ZINC000263583993 344483754 /nfs/dbraw/zinc/48/37/54/344483754.db2.gz HLLZDTWLBNXZFP-ZOZBQHSOSA-N 0 0 232.276 0.913 10 0 BCAERN COC(=O)[C@@H]1CCCN(c2ccnc(C#N)n2)C1 ZINC000381325912 344494655 /nfs/dbraw/zinc/49/46/55/344494655.db2.gz HFODUYFAUBWKEC-SECBINFHSA-N 0 0 246.270 0.738 10 0 BCAERN O=C1OCC[C@H]1N1CC[C@H](Oc2cccnc2)C1 ZINC000152356006 344526965 /nfs/dbraw/zinc/52/69/65/344526965.db2.gz YCBMFASLBAKSPG-NWDGAFQWSA-N 0 0 248.282 0.850 10 0 BCAERN CNC(=O)CN1CC[C@H](Oc2cccnc2)C1 ZINC000152397268 344535055 /nfs/dbraw/zinc/53/50/55/344535055.db2.gz QLNBMWDKEYAMEV-NSHDSACASA-N 0 0 235.287 0.281 10 0 BCAERN CCOC(=O)Cc1ccnc(C#N)c1N ZINC000396053555 344589985 /nfs/dbraw/zinc/58/99/85/344589985.db2.gz IAUNAXWGYFRTQP-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN C[C@H](C(N)=O)[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] ZINC000127616218 344578237 /nfs/dbraw/zinc/57/82/37/344578237.db2.gz MVQCVKMOPGHQRU-XCBNKYQSSA-N 0 0 214.265 0.189 10 0 BCAERN COC(=O)c1c(O)ccc(C#N)c1C=O ZINC000396135949 344613050 /nfs/dbraw/zinc/61/30/50/344613050.db2.gz KFJUCDJVLRVHIQ-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1cc(C#N)c(C=O)cc1O ZINC000396136128 344613149 /nfs/dbraw/zinc/61/31/49/344613149.db2.gz KIQUAWAPOLYECZ-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN CC1(CNc2ccn(CC(N)=O)n2)CCC1 ZINC000336780390 537853037 /nfs/dbraw/zinc/85/30/37/537853037.db2.gz REHLOZJORFWIEZ-UHFFFAOYSA-N 0 0 222.292 0.392 10 0 BCAERN COC(=O)c1c(C#N)cc(F)cc1CO ZINC000396141974 344616457 /nfs/dbraw/zinc/61/64/57/344616457.db2.gz HEEPOJVBEFATQL-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1ccc(C#N)c(CO)c1F ZINC000396144340 344617545 /nfs/dbraw/zinc/61/75/45/344617545.db2.gz OQMYCFYDONZCDO-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN C[C@H]1C[C@](CC(=O)[O-])(N(C)C)C[N@@H+]1C ZINC000127788480 344651688 /nfs/dbraw/zinc/65/16/88/344651688.db2.gz KAKLTZNQTPGUEP-WCBMZHEXSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(N)nc2)C[C@H](C)O1 ZINC000050201130 344656529 /nfs/dbraw/zinc/65/65/29/344656529.db2.gz FUIGUCOOPUDYPX-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN COC(=O)c1cc(C#N)c(F)c(CO)c1 ZINC000396147271 344621022 /nfs/dbraw/zinc/62/10/22/344621022.db2.gz YDFIXEQUZIQFGC-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)Cc1cc(C#N)cc(F)c1CO ZINC000396151461 344624294 /nfs/dbraw/zinc/62/42/94/344624294.db2.gz LQTWRJFPLFVZAD-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)c1cc(C#N)cc(N)c1N ZINC000396160282 344632949 /nfs/dbraw/zinc/63/29/49/344632949.db2.gz XXJUBPBGDUFEIW-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN NC(=O)c1c(O)cncc1OC(F)(F)F ZINC000238591306 344644086 /nfs/dbraw/zinc/64/40/86/344644086.db2.gz SWTZGNCFMUCKGD-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN CN1C(=O)C(=O)SC1(Cl)Cl ZINC000002557716 344729827 /nfs/dbraw/zinc/72/98/27/344729827.db2.gz RQWUTQKQHWAMNX-UHFFFAOYSA-N 0 0 200.046 0.807 10 0 BCAERN Cn1ncnc1Sc1ncc(C=O)cn1 ZINC000128066606 344730444 /nfs/dbraw/zinc/73/04/44/344730444.db2.gz KBHOUKATAIYEQO-UHFFFAOYSA-N 0 0 221.245 0.569 10 0 BCAERN NC(=O)N1CCC(n2ccc(N)n2)CC1 ZINC000221365855 344736774 /nfs/dbraw/zinc/73/67/74/344736774.db2.gz WRCCXWBDPBPMPX-UHFFFAOYSA-N 0 0 209.253 0.181 10 0 BCAERN CC(C)(O)CON1C(=O)c2ccccc2C1=O ZINC000167052523 344737208 /nfs/dbraw/zinc/73/72/08/344737208.db2.gz MMFMJXXONOZMFK-UHFFFAOYSA-N 0 0 235.239 0.985 10 0 BCAERN COCCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000152747118 344686797 /nfs/dbraw/zinc/68/67/97/344686797.db2.gz FPWALEAJHYLJNS-NXEZZACHSA-N 0 0 230.308 0.483 10 0 BCAERN Cc1ccc(N)cc1C(=O)N[C@@H](C)CO ZINC000041031943 178706178 /nfs/dbraw/zinc/70/61/78/178706178.db2.gz ZDPZAQDPSGHXQJ-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN Cn1cc(CC(=O)c2ncccn2)cn1 ZINC000050541863 344707895 /nfs/dbraw/zinc/70/78/95/344707895.db2.gz QPDODAJIDZVAPG-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN CCc1cc(NS(=O)(=O)C2CC2)[nH]n1 ZINC000158654404 344708779 /nfs/dbraw/zinc/70/87/79/344708779.db2.gz ZUSHSLWGFVOOFC-UHFFFAOYSA-N 0 0 215.278 0.876 10 0 BCAERN O=C1CC[C@@H](CNc2ccnc(F)c2)N1 ZINC000227644646 344711094 /nfs/dbraw/zinc/71/10/94/344711094.db2.gz DOGNPZFYTRJCBM-QMMMGPOBSA-N 0 0 209.224 0.911 10 0 BCAERN O=c1cc(-n2cc(Br)cn2)nc[nH]1 ZINC000166153723 344750152 /nfs/dbraw/zinc/75/01/52/344750152.db2.gz VYXMXRHANSQCRT-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN O=C(N[C@@H]1CC2CCC1CC2)[C@@H]1CNC(=O)C1 ZINC000310237698 259380467 /nfs/dbraw/zinc/38/04/67/259380467.db2.gz IBUAQDKYVZNFHA-WFBLGPOFSA-N 0 0 236.315 0.817 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@H](C)C1O ZINC000618273022 344779865 /nfs/dbraw/zinc/77/98/65/344779865.db2.gz UPCFAJMUFSGXOF-GUBZILKMSA-N 0 0 227.304 0.641 10 0 BCAERN NC(=O)[C@@H](N)c1cncc(Br)c1 ZINC000166179466 344766446 /nfs/dbraw/zinc/76/64/46/344766446.db2.gz ZHYCGHVFPODPON-LURJTMIESA-N 0 0 230.065 0.329 10 0 BCAERN Cn1c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2oc1=O ZINC000082331758 344769532 /nfs/dbraw/zinc/76/95/32/344769532.db2.gz QFBHHJZKYHJPAU-ZETCQYMHSA-N 0 0 236.227 0.086 10 0 BCAERN O=C(N[C@H]1CC2CCC1CC2)[C@@H]1CNC(=O)C1 ZINC000310237697 259380382 /nfs/dbraw/zinc/38/03/82/259380382.db2.gz IBUAQDKYVZNFHA-TVUZUIDESA-N 0 0 236.315 0.817 10 0 BCAERN Cc1ccc(NC(=O)C[S@@](C)=O)cc1N ZINC000040971967 178730269 /nfs/dbraw/zinc/73/02/69/178730269.db2.gz JJSXBQURBDPPLK-HNNXBMFYSA-N 0 0 226.301 0.894 10 0 BCAERN Cc1nnc(NC[C@@H](C)N2CCOCC2)s1 ZINC000077488251 344820923 /nfs/dbraw/zinc/82/09/23/344820923.db2.gz JPOWWKRDBOVRBK-MRVPVSSYSA-N 0 0 242.348 0.979 10 0 BCAERN C[C@H](O)CCn1cnc(Cl)c(N)c1=O ZINC000166271440 344837100 /nfs/dbraw/zinc/83/71/00/344837100.db2.gz KKZQMHGLHMJQKN-YFKPBYRVSA-N 0 0 217.656 0.250 10 0 BCAERN C[NH2+][C@H](C(=O)[O-])[C@H](C)n1cc(C)nc1C ZINC000715108987 537863529 /nfs/dbraw/zinc/86/35/29/537863529.db2.gz VCOASBDRCFDTBD-CBAPKCEASA-N 0 0 211.265 0.734 10 0 BCAERN CC(C)S(=O)(=O)NC1CCOCC1 ZINC000070228021 537863552 /nfs/dbraw/zinc/86/35/52/537863552.db2.gz DNURJAYQHVOGKC-UHFFFAOYSA-N 0 0 207.295 0.493 10 0 BCAERN Cn1ncc(N[C@@H]2CCC[C@@H]2O)c(Cl)c1=O ZINC000077994272 344829142 /nfs/dbraw/zinc/82/91/42/344829142.db2.gz FFTASWGUCNZNJG-SVRRBLITSA-N 0 0 243.694 0.759 10 0 BCAERN Cc1ccc(NC(=O)[C@@H](C)NC(N)=O)c(C)n1 ZINC000127700639 178741064 /nfs/dbraw/zinc/74/10/64/178741064.db2.gz YUPLDHDQZOKCMC-MRVPVSSYSA-N 0 0 236.275 0.694 10 0 BCAERN O=C(Nc1ccc(F)nc1)[C@H]1CNC(=O)C1 ZINC000224609286 133531605 /nfs/dbraw/zinc/53/16/05/133531605.db2.gz XSFKPDLLGUFYSJ-ZCFIWIBFSA-N 0 0 223.207 0.295 10 0 BCAERN C[C@@H](O)CNc1nc(Cl)ncc1N ZINC000235228053 344849810 /nfs/dbraw/zinc/84/98/10/344849810.db2.gz YMDBZQQZVOYAQP-SCSAIBSYSA-N 0 0 202.645 0.505 10 0 BCAERN C1=CC[C@H]2CN(c3ccc4nnnn4n3)C[C@@H]2C1 ZINC000078372175 344856134 /nfs/dbraw/zinc/85/61/34/344856134.db2.gz JEXYRQGPJQSOOC-UWVGGRQHSA-N 0 0 242.286 0.922 10 0 BCAERN COC(OC)C(=O)CC(=O)C(C)(F)F ZINC000300928444 537869207 /nfs/dbraw/zinc/86/92/07/537869207.db2.gz VLZZYSKBCVZCAW-UHFFFAOYSA-N 0 0 210.176 0.789 10 0 BCAERN COCc1cc(N[C@@H]2C[C@H]2CO)ncn1 ZINC000382031947 347084485 /nfs/dbraw/zinc/08/44/85/347084485.db2.gz UNUZCSKDMWGJNY-IONNQARKSA-N 0 0 209.249 0.416 10 0 BCAERN COc1c(Cl)ncn(CCF)c1=O ZINC000166392118 344885072 /nfs/dbraw/zinc/88/50/72/344885072.db2.gz WAAOXJJQXQBNIQ-UHFFFAOYSA-N 0 0 206.604 0.875 10 0 BCAERN NC(=S)CC(=O)Nc1cnns1 ZINC000166365663 344875769 /nfs/dbraw/zinc/87/57/69/344875769.db2.gz JGPMOMQDOXWBNL-UHFFFAOYSA-N 0 0 202.264 0.153 10 0 BCAERN OC[C@H]1OC=C[C@H](O)[C@@H]1OCc1ccccc1 ZINC000004979130 344879173 /nfs/dbraw/zinc/87/91/73/344879173.db2.gz OIWQZGBSQDJVJN-XQQFMLRXSA-N 0 0 236.267 0.838 10 0 BCAERN NS(=O)(=O)[C@H]1CCCC12CCOCC2 ZINC000300954415 537870883 /nfs/dbraw/zinc/87/08/83/537870883.db2.gz PKRJSYLQXNHCIU-QMMMGPOBSA-N 0 0 219.306 0.624 10 0 BCAERN C[C@H](CC(F)(F)F)N1C(=O)CNC1=O ZINC000235407667 344904994 /nfs/dbraw/zinc/90/49/94/344904994.db2.gz GVPSOPMTPKHLBI-SCSAIBSYSA-N 0 0 210.155 0.879 10 0 BCAERN Cc1cc(N)nn1CCC(=O)NC1CC1 ZINC000300948308 537872239 /nfs/dbraw/zinc/87/22/39/537872239.db2.gz ZBVUYHXMZUPWGB-UHFFFAOYSA-N 0 0 208.265 0.442 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CCOC[C@@H]2C ZINC000300982319 537876189 /nfs/dbraw/zinc/87/61/89/537876189.db2.gz IIASEQZMCXXYHL-ZQARSLAVSA-N 0 0 220.652 0.920 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CCOC[C@H]2C ZINC000300982318 537876110 /nfs/dbraw/zinc/87/61/10/537876110.db2.gz IIASEQZMCXXYHL-YEPSODPASA-N 0 0 220.652 0.920 10 0 BCAERN CCOC(=O)c1sc(NC)nc1N ZINC000135912388 344929940 /nfs/dbraw/zinc/92/99/40/344929940.db2.gz IAIGYGYBGREVFT-UHFFFAOYSA-N 0 0 201.251 0.944 10 0 BCAERN C[C@H](O)[C@H](C)Sc1ncc[nH]c1=O ZINC000235530191 344930621 /nfs/dbraw/zinc/93/06/21/344930621.db2.gz QBSWZAMREJIVFA-WDSKDSINSA-N 0 0 200.263 0.631 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CCOC[C@@H]2C ZINC000300981833 537874859 /nfs/dbraw/zinc/87/48/59/537874859.db2.gz IIASEQZMCXXYHL-XVYDVKMFSA-N 0 0 220.652 0.920 10 0 BCAERN C[C@H](CN1C[C@H](C)CC1=O)C(N)=S ZINC000062816779 347085810 /nfs/dbraw/zinc/08/58/10/347085810.db2.gz QRUGNTHUPWYKPK-RNFRBKRXSA-N 0 0 200.307 0.777 10 0 BCAERN CCOC(=O)[C@H](N)Cn1cc(Cl)c(C)n1 ZINC000070704306 537880093 /nfs/dbraw/zinc/88/00/93/537880093.db2.gz NERBWIBKKNQGEL-MRVPVSSYSA-N 0 0 231.683 0.735 10 0 BCAERN C[C@H](O)CN(C)c1nc(Cl)nc(Cl)n1 ZINC000061519180 344955277 /nfs/dbraw/zinc/95/52/77/344955277.db2.gz JJWOHMTZGOENOB-BYPYZUCNSA-N 0 0 237.090 0.995 10 0 BCAERN O=C([O-])[C@@H]1CS[C@@H]([C@@H]2CCSC2)[NH2+]1 ZINC000224605157 344955956 /nfs/dbraw/zinc/95/59/56/344955956.db2.gz AXGHVULUVHTPRB-VQVTYTSYSA-N 0 0 219.331 0.855 10 0 BCAERN C[C@H]1CSCCN1c1nnc(N)o1 ZINC000235627804 344959039 /nfs/dbraw/zinc/95/90/39/344959039.db2.gz ZSIQKGYCPADCHR-YFKPBYRVSA-N 0 0 200.267 0.594 10 0 BCAERN C[C@@H](C[N@@H+]1CCCN(C)C[C@@H]1C)C(=O)[O-] ZINC000235640223 344961568 /nfs/dbraw/zinc/96/15/68/344961568.db2.gz ZZAPBKLUSCYQAL-UWVGGRQHSA-N 0 0 214.309 0.733 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCN(C)C[C@@H]1C ZINC000235650261 344963462 /nfs/dbraw/zinc/96/34/62/344963462.db2.gz UWQHCIVNXVGWNE-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@H]1SCC[C@@]12NC(=S)NC2=O ZINC000235643924 344965197 /nfs/dbraw/zinc/96/51/97/344965197.db2.gz WWEJYJZSGCIVAV-CLZZGJSISA-N 0 0 202.304 0.666 10 0 BCAERN Cc1nn(CC[C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000070704338 537880673 /nfs/dbraw/zinc/88/06/73/537880673.db2.gz NZZWCFOGEZVQCH-ZETCQYMHSA-N 0 0 217.656 0.647 10 0 BCAERN C[C@H](O)C[S@@](=O)c1cc(F)ccc1N ZINC000235553762 344940210 /nfs/dbraw/zinc/94/02/10/344940210.db2.gz ABVQNECFFCXWNQ-DXRPGJJCSA-N 0 0 217.265 0.896 10 0 BCAERN CC[NH2+][C@H](C)CNc1nc(C)ns1 ZINC000387576130 344943171 /nfs/dbraw/zinc/94/31/71/344943171.db2.gz OKEXJKQDDPCEPL-ZCFIWIBFSA-N 0 0 200.311 0.678 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1nccc1C ZINC000070687042 537879495 /nfs/dbraw/zinc/87/94/95/537879495.db2.gz QGBLCFLODGILHO-JTQLQIEISA-N 0 0 211.265 0.472 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@@H]1CCOC1 ZINC000061591116 344978943 /nfs/dbraw/zinc/97/89/43/344978943.db2.gz DRHBKAUZZQTNHX-YFKPBYRVSA-N 0 0 201.251 0.270 10 0 BCAERN C[NH2+][C@@](C)(Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704304 537881232 /nfs/dbraw/zinc/88/12/32/537881232.db2.gz KWLKOTSTYJOESU-VIFPVBQESA-N 0 0 231.683 0.908 10 0 BCAERN COC(=O)[C@](C)(N)Cn1cc(Cl)c(C)n1 ZINC000070704273 537881262 /nfs/dbraw/zinc/88/12/62/537881262.db2.gz ZZRDXOPFCFYVHX-SECBINFHSA-N 0 0 231.683 0.735 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@@H]1CCSC1 ZINC000224740884 344985812 /nfs/dbraw/zinc/98/58/12/344985812.db2.gz MSXYEIFHXDCANM-UHNVWZDZSA-N 0 0 202.304 0.524 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@@H]1CCCC[C@H]1O ZINC000061591656 345008688 /nfs/dbraw/zinc/00/86/88/345008688.db2.gz ARQCNIQXLBXZMJ-PHDIDXHHSA-N 0 0 215.278 0.710 10 0 BCAERN O=C1CC(=O)[C@@H](Cc2ccccc2)CN1 ZINC000145104689 345047628 /nfs/dbraw/zinc/04/76/28/345047628.db2.gz AXQGTVSXUQNLPV-JTQLQIEISA-N 0 0 203.241 0.934 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(Cl)ccc1N ZINC000044329078 345025516 /nfs/dbraw/zinc/02/55/16/345025516.db2.gz BNVALQWOPZURHA-VIFPVBQESA-N 0 0 228.679 0.965 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@@H]1C ZINC000235679293 345035114 /nfs/dbraw/zinc/03/51/14/345035114.db2.gz WFYMZBXWBOEVLJ-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN COc1cccc(S(N)(=O)=O)c1Cl ZINC000238386194 345035723 /nfs/dbraw/zinc/03/57/23/345035723.db2.gz CKBKHGZSTFAEHT-UHFFFAOYSA-N 0 0 221.665 0.996 10 0 BCAERN NS(=O)(=O)c1cc(OC(F)(F)F)ccn1 ZINC000238623540 345094507 /nfs/dbraw/zinc/09/45/07/345094507.db2.gz HGBJCYOFTIJSSE-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN Nc1ncn(C[C@@H]2C[C@H]3CCC[C@@H]3O2)n1 ZINC000720858650 537888521 /nfs/dbraw/zinc/88/85/21/537888521.db2.gz BAKCZFPHMPQJBB-VGMNWLOBSA-N 0 0 208.265 0.818 10 0 BCAERN C[NH2+][C@@H](Cn1cc(C2CC2)cn1)C(=O)[O-] ZINC000402003394 537888937 /nfs/dbraw/zinc/88/89/37/537888937.db2.gz HBCUPTLMNOUXLN-VIFPVBQESA-N 0 0 209.249 0.433 10 0 BCAERN CN1C(=O)CC[C@H](Nc2ccncc2F)C1=O ZINC000641639699 362567384 /nfs/dbraw/zinc/56/73/84/362567384.db2.gz ISXJTMSYFRGSBQ-VIFPVBQESA-N 0 0 237.234 0.202 10 0 BCAERN O=c1[nH]ncc(N[C@@H]2C[C@H]2CO)c1Cl ZINC000307193250 345172501 /nfs/dbraw/zinc/17/25/01/345172501.db2.gz NPIHIIGKSMNCDK-CRCLSJGQSA-N 0 0 215.640 0.216 10 0 BCAERN CNc1nnc(C(=O)NCC(F)F)s1 ZINC000148060729 345226069 /nfs/dbraw/zinc/22/60/69/345226069.db2.gz QKNSIYYGGFQNFZ-UHFFFAOYSA-N 0 0 222.220 0.575 10 0 BCAERN COc1cc(C(=O)NC2COC2)ccc1N ZINC000218172322 345222934 /nfs/dbraw/zinc/22/29/34/345222934.db2.gz XKMCSSUIFRPTFD-UHFFFAOYSA-N 0 0 222.244 0.406 10 0 BCAERN N#Cc1ccc(OC(F)(F)F)nc1C(N)=O ZINC000390252466 345319282 /nfs/dbraw/zinc/31/92/82/345319282.db2.gz LCVNRAAWJLQYTG-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN COC[C@H](C)C(=O)N[C@](C)(C(=O)OC)C1CC1 ZINC000130252552 345270993 /nfs/dbraw/zinc/27/09/93/345270993.db2.gz HMVJVONPCKUDCG-UFBFGSQYSA-N 0 0 243.303 0.727 10 0 BCAERN C[C@@H](O)[C@H](N)c1nc(C(F)(F)F)no1 ZINC000130291296 345271934 /nfs/dbraw/zinc/27/19/34/345271934.db2.gz HRJAPKMGCOQBMV-GBXIJSLDSA-N 0 0 211.143 0.469 10 0 BCAERN Cn1nc(Cl)n([C@@H]2CCOC2)c1=O ZINC000148167389 345288043 /nfs/dbraw/zinc/28/80/43/345288043.db2.gz RJQBIRHNXBONHQ-RXMQYKEDSA-N 0 0 203.629 0.197 10 0 BCAERN C[C@@H]1C(=O)NN=C2CCc3ccc(N)cc3N21 ZINC000218236654 345288382 /nfs/dbraw/zinc/28/83/82/345288382.db2.gz GVPRBVWHRIKAOV-SSDOTTSWSA-N 0 0 230.271 0.853 10 0 BCAERN C[C@H](NO)c1ccc(S(N)(=O)=O)cc1 ZINC000132050771 345313781 /nfs/dbraw/zinc/31/37/81/345313781.db2.gz VNFCUKMRRNEJJK-LURJTMIESA-N 0 0 216.262 0.374 10 0 BCAERN COc1nc(N)nc(NCC(F)F)n1 ZINC000148218889 345337756 /nfs/dbraw/zinc/33/77/56/345337756.db2.gz ZYCUKCQPWIVUDL-UHFFFAOYSA-N 0 0 205.168 0.139 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@H]2COCCN2)C1 ZINC000158475439 345337927 /nfs/dbraw/zinc/33/79/27/345337927.db2.gz NPKWRYRBCYVTIN-GHMZBOCLSA-N 0 0 226.320 0.479 10 0 BCAERN Cc1cnc(-c2cnn(CCO)c2N)nc1 ZINC000675054521 537895255 /nfs/dbraw/zinc/89/52/55/537895255.db2.gz HQIZGDAHCACUBL-UHFFFAOYSA-N 0 0 219.248 0.223 10 0 BCAERN CCOCCN1CCOC[C@H]1c1nc(C)no1 ZINC000158534641 345346587 /nfs/dbraw/zinc/34/65/87/345346587.db2.gz XAOGQDOUAIJSKV-JTQLQIEISA-N 0 0 241.291 0.788 10 0 BCAERN NC(=O)NCCNc1nsnc1Cl ZINC000133392825 345373119 /nfs/dbraw/zinc/37/31/19/345373119.db2.gz XWHVSKKLRLNLKU-UHFFFAOYSA-N 0 0 221.673 0.272 10 0 BCAERN C[C@H](Cn1cnnc1Cl)[S@@](C)=O ZINC000228663612 345379604 /nfs/dbraw/zinc/37/96/04/345379604.db2.gz VALPXOZRGIOFPJ-DAZVOFDJSA-N 0 0 207.686 0.699 10 0 BCAERN Cc1cnc([C@H](C)Nc2nnnn2C)o1 ZINC000235523661 537896072 /nfs/dbraw/zinc/89/60/72/537896072.db2.gz NHAZUAJPAWFHOU-LURJTMIESA-N 0 0 208.225 0.680 10 0 BCAERN CN(Cc1nnsc1N)[C@@H]1CCOC1 ZINC000134763430 345421290 /nfs/dbraw/zinc/42/12/90/345421290.db2.gz OVYOZEFVRPKBLP-ZCFIWIBFSA-N 0 0 214.294 0.341 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCN(c2nccs2)C1 ZINC000229310066 345491324 /nfs/dbraw/zinc/49/13/24/345491324.db2.gz UDFINULLOSOYKV-MRVPVSSYSA-N 0 0 213.262 0.135 10 0 BCAERN COC[C@@H]([NH3+])C(=O)Nc1ccc2c(c1)CCO2 ZINC000159694374 345468997 /nfs/dbraw/zinc/46/89/97/345468997.db2.gz WRXOGDCHIGYHMH-SNVBAGLBSA-N 0 0 236.271 0.534 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)[C@@H]2C)C1 ZINC000084756763 345523697 /nfs/dbraw/zinc/52/36/97/345523697.db2.gz MTSZYWQTRPONBH-MGURRDGZSA-N 0 0 210.277 0.379 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NC2(CO)CCCC2)O1 ZINC000088141897 133551721 /nfs/dbraw/zinc/55/17/21/133551721.db2.gz XEGYGVMFSPUWLK-UWVGGRQHSA-N 0 0 227.304 0.975 10 0 BCAERN COC(=O)[C@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616691587 345534866 /nfs/dbraw/zinc/53/48/66/345534866.db2.gz NBGZOGDBDMSJBB-MRVPVSSYSA-N 0 0 235.243 0.539 10 0 BCAERN CCCS(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000070228184 345540978 /nfs/dbraw/zinc/54/09/78/345540978.db2.gz BYFGVQATMBLXQN-DTWKUNHWSA-N 0 0 221.322 0.619 10 0 BCAERN CS(=O)(=O)[C@H]1Cc2ccccc2[C@@H]1O ZINC000054930704 345563642 /nfs/dbraw/zinc/56/36/42/345563642.db2.gz IVEQQQJRMMTXCS-UWVGGRQHSA-N 0 0 212.270 0.689 10 0 BCAERN COC[C@@H](N)C(=O)Nc1cccc(C(C)=O)c1 ZINC000159838910 345565597 /nfs/dbraw/zinc/56/55/97/345565597.db2.gz CUHWKOYNZJMJIK-LLVKDONJSA-N 0 0 236.271 0.801 10 0 BCAERN Cc1ccnc(NC[C@H](C)[S@](C)=O)n1 ZINC000159864087 345573085 /nfs/dbraw/zinc/57/30/85/345573085.db2.gz YVNSYIQFJWZIGY-RMLUDKJBSA-N 0 0 213.306 0.964 10 0 BCAERN Cc1cc(NC[C@@H](C)[S@](C)=O)ncn1 ZINC000159869585 345574400 /nfs/dbraw/zinc/57/44/00/345574400.db2.gz HXVXFMJCVDFIEM-XLKFXECMSA-N 0 0 213.306 0.964 10 0 BCAERN Nc1nc(Cl)nc([C@H]2CCCO2)n1 ZINC000137369480 345615637 /nfs/dbraw/zinc/61/56/37/345615637.db2.gz WRHNIQSFRAJMQB-SCSAIBSYSA-N 0 0 200.629 0.959 10 0 BCAERN C[C@H](CNc1cc(Cl)nc(N)n1)[S@@](C)=O ZINC000159881935 345582251 /nfs/dbraw/zinc/58/22/51/345582251.db2.gz ZHRUJNMDLTUOKG-BMSCFWOVSA-N 0 0 248.739 0.891 10 0 BCAERN CC[C@@H](C)NC(=O)Cn1nc(N)cc1C ZINC000072338179 537902783 /nfs/dbraw/zinc/90/27/83/537902783.db2.gz POMABLGJIGITIY-SSDOTTSWSA-N 0 0 210.281 0.688 10 0 BCAERN Cc1cnn2c3c(c(=O)[nH]c12)[C@@H](C)OC3 ZINC000405772845 537906617 /nfs/dbraw/zinc/90/66/17/537906617.db2.gz CCIYZBNXTJWYFV-ZCFIWIBFSA-N 0 0 205.217 0.922 10 0 BCAERN COC(=O)[C@]1(C)CO[C@H](C(C)(C)C)N1C=O ZINC000032188495 345741697 /nfs/dbraw/zinc/74/16/97/345741697.db2.gz SNPYDWPCNSAEOQ-KCJUWKMLSA-N 0 0 229.276 0.779 10 0 BCAERN COC(=O)C1=C(C)[C@H](C(=O)OC)CCC1=O ZINC000117779600 345756476 /nfs/dbraw/zinc/75/64/76/345756476.db2.gz RMZIYNYYCVNEQS-SSDOTTSWSA-N 0 0 226.228 0.628 10 0 BCAERN CCC(CC)O[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 ZINC000205833850 345757236 /nfs/dbraw/zinc/75/72/36/345757236.db2.gz LUJAQTLYRXBCTH-CHWFTXMASA-N 0 0 234.292 0.021 10 0 BCAERN CC1(C)OC(=O)C(=C2NCCCO2)C(=O)O1 ZINC000034364216 345823775 /nfs/dbraw/zinc/82/37/75/345823775.db2.gz SYWDZSLNJCEDAU-UHFFFAOYSA-N 0 0 227.216 0.044 10 0 BCAERN COc1nccnc1C[NH2+][C@H]1CC[C@H](O)CC1 ZINC000257354725 345775282 /nfs/dbraw/zinc/77/52/82/345775282.db2.gz ZKWYODDQXTVBIU-MGCOHNPYSA-N 0 0 237.303 0.878 10 0 BCAERN COC(=O)C1C(=O)N[C@H](CC(C)C)C1=O ZINC000168713842 345821652 /nfs/dbraw/zinc/82/16/52/345821652.db2.gz LYCVHPFIPLWLQM-ZCFIWIBFSA-N 0 0 213.233 0.516 10 0 BCAERN O=c1ccn(-c2ncnc3[nH]cnc32)cc1 ZINC000139965109 345821754 /nfs/dbraw/zinc/82/17/54/345821754.db2.gz FLRRPSCSSVXDJO-UHFFFAOYSA-N 0 0 213.200 0.504 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@@]12COCC2(C)C ZINC000306188245 537912503 /nfs/dbraw/zinc/91/25/03/537912503.db2.gz UNBCDFCYDQTXQC-RKDXNWHRSA-N 0 0 220.652 0.920 10 0 BCAERN CC(C)n1cc(N2CCC(=O)C2=O)cn1 ZINC000061683361 345822680 /nfs/dbraw/zinc/82/26/80/345822680.db2.gz ASGBZIVYEZMWAU-UHFFFAOYSA-N 0 0 207.233 0.770 10 0 BCAERN O[C@@H]1CCN(c2nc(Cl)nc(Cl)n2)C1 ZINC000061713282 345844485 /nfs/dbraw/zinc/84/44/85/345844485.db2.gz ULMJLNPBSMVYLI-SCSAIBSYSA-N 0 0 235.074 0.749 10 0 BCAERN O=C(OCc1ccccc1)[C@@H]1COCC(=O)N1 ZINC000215644656 345849050 /nfs/dbraw/zinc/84/90/50/345849050.db2.gz JQPFQRAKVRLWML-JTQLQIEISA-N 0 0 235.239 0.245 10 0 BCAERN O=C1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000142543239 345862919 /nfs/dbraw/zinc/86/29/19/345862919.db2.gz POQCVMCDQFBZKV-FYLLDIAZSA-N 0 0 236.223 0.387 10 0 BCAERN O=c1[nH]c2cc(Br)cnc2c(=O)o1 ZINC000167784811 347087495 /nfs/dbraw/zinc/08/74/95/347087495.db2.gz QHMOKILHDDNHFQ-UHFFFAOYSA-N 0 0 243.016 0.639 10 0 BCAERN O=C(NCCCOCCO)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300400065 345837823 /nfs/dbraw/zinc/83/78/23/345837823.db2.gz GOZFQKTZVMEKMA-JGPRNRPPSA-N 0 0 227.304 0.548 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cccc(=O)[nH]1 ZINC000236540585 537918663 /nfs/dbraw/zinc/91/86/63/537918663.db2.gz KPEUTNYQQJJQKV-DTWKUNHWSA-N 0 0 236.271 0.408 10 0 BCAERN NC(=O)[C@H]1CCc2cc(C=O)ccc2O1 ZINC000142743932 345874817 /nfs/dbraw/zinc/87/48/17/345874817.db2.gz UQVBXZJZRBJCHQ-SNVBAGLBSA-N 0 0 205.213 0.678 10 0 BCAERN COC(=O)[C@@H]1O[C@]12C[C@H](OC)C21CCC1 ZINC000307052047 537920649 /nfs/dbraw/zinc/92/06/49/537920649.db2.gz UEUCDIGFWJJMLR-DKCNOQQISA-N 0 0 212.245 0.886 10 0 BCAERN C[C@@H](C(N)=S)N1C(=O)CC(C)CC1=O ZINC000061828824 345957357 /nfs/dbraw/zinc/95/73/57/345957357.db2.gz XKDVVFHYMUFXPG-LURJTMIESA-N 0 0 214.290 0.446 10 0 BCAERN Cc1cc(F)c(NS(N)(=O)=O)cc1F ZINC000235885004 345957744 /nfs/dbraw/zinc/95/77/44/345957744.db2.gz ZEGNLBDVKFBGSE-UHFFFAOYSA-N 0 0 222.216 0.889 10 0 BCAERN O=C(C1CC(F)(F)C1)N1CC=CCN1 ZINC000628222995 345962689 /nfs/dbraw/zinc/96/26/89/345962689.db2.gz NTIPSNKVZOKKSA-UHFFFAOYSA-N 0 0 202.204 0.935 10 0 BCAERN Cc1nn(C)cc1C(=O)N1CC=CCN1 ZINC000628223469 345964137 /nfs/dbraw/zinc/96/41/37/345964137.db2.gz FSSYTWCPBVPZOX-UHFFFAOYSA-N 0 0 206.249 0.245 10 0 BCAERN CCO[C@]1(C(=O)N2CC=CCN2)CCOC1 ZINC000628219312 345950227 /nfs/dbraw/zinc/95/02/27/345950227.db2.gz IWOVASHSXUASFN-LLVKDONJSA-N 0 0 226.276 0.085 10 0 BCAERN CO[C@@H](C(=O)N1CC=CCN1)C1CCC1 ZINC000628219571 345950671 /nfs/dbraw/zinc/95/06/71/345950671.db2.gz QZLIFNTXIOLPIA-SNVBAGLBSA-N 0 0 210.277 0.705 10 0 BCAERN Cc1ccc2c(c1C)N(CCC(N)=O)C(=O)C2=O ZINC000042293270 178962136 /nfs/dbraw/zinc/96/21/36/178962136.db2.gz LXKPBGYZMCAGDQ-UHFFFAOYSA-N 0 0 246.266 0.708 10 0 BCAERN CC1(C)CO[C@@H](CSC[C@H](O)CO)C1 ZINC000601079178 346020489 /nfs/dbraw/zinc/02/04/89/346020489.db2.gz XGHJNVGUFNRNAY-RKDXNWHRSA-N 0 0 220.334 0.888 10 0 BCAERN CC1(C)CO[C@H](CSC[C@H](O)CO)C1 ZINC000601079175 346020600 /nfs/dbraw/zinc/02/06/00/346020600.db2.gz XGHJNVGUFNRNAY-BDAKNGLRSA-N 0 0 220.334 0.888 10 0 BCAERN COC(=O)c1cncnc1N[C@@H]1C[C@H]1CO ZINC000381761174 346024581 /nfs/dbraw/zinc/02/45/81/346024581.db2.gz TYPBXSFUVHUSAC-POYBYMJQSA-N 0 0 223.232 0.056 10 0 BCAERN C[C@@H](Nc1ncc(Cl)cc1N)C(N)=O ZINC000148039429 346032114 /nfs/dbraw/zinc/03/21/14/346032114.db2.gz RFNNXYULNIMECK-SCSAIBSYSA-N 0 0 214.656 0.603 10 0 BCAERN C[C@@H]1CCC[C@H](C)N1NC(=S)NN ZINC000148570938 346036417 /nfs/dbraw/zinc/03/64/17/346036417.db2.gz ZCGCGSKIZVZQSE-KNVOCYPGSA-N 0 0 202.327 0.502 10 0 BCAERN Nc1nc2c(cnn2-c2ccccc2)c(N)n1 ZINC000001680446 346080445 /nfs/dbraw/zinc/08/04/45/346080445.db2.gz JUCSNAMHVJOWAV-UHFFFAOYSA-N 0 0 226.243 0.980 10 0 BCAERN CC(C)N(C)S(=O)(=O)N[C@H](C)[C@H](C)CO ZINC000252697266 535024310 /nfs/dbraw/zinc/02/43/10/535024310.db2.gz GIYYNIBPBCZSOW-RKDXNWHRSA-N 0 0 238.353 0.178 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@H]1CO ZINC000096028302 346093609 /nfs/dbraw/zinc/09/36/09/346093609.db2.gz VWVWYFVYZSIVFW-DTWKUNHWSA-N 0 0 231.292 0.739 10 0 BCAERN COC(=O)[C@]1(C[C@@H]2CO2)CCCS(=O)(=O)C1 ZINC000669372038 537948221 /nfs/dbraw/zinc/94/82/21/537948221.db2.gz GNSIGKDPPWPFHE-SCZZXKLOSA-N 0 0 248.300 0.143 10 0 BCAERN CNS(=O)(=O)Cc1c(C)nn(C)c1C ZINC000669375428 537954474 /nfs/dbraw/zinc/95/44/74/537954474.db2.gz KCHJHUYSPIJXDA-UHFFFAOYSA-N 0 0 217.294 0.086 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCO[C@@H](C(F)(F)F)C1 ZINC000669375451 537954530 /nfs/dbraw/zinc/95/45/30/537954530.db2.gz KRRMFALXIKCFRK-PHDIDXHHSA-N 0 0 247.238 0.646 10 0 BCAERN Cc1noc(C)c1C(=O)N1CC=CCN1 ZINC000628226391 346172834 /nfs/dbraw/zinc/17/28/34/346172834.db2.gz MDYCIDMCJLCIOA-UHFFFAOYSA-N 0 0 207.233 0.808 10 0 BCAERN O=C(Cc1ccncc1)N1CC=CCN1 ZINC000628226613 346173337 /nfs/dbraw/zinc/17/33/37/346173337.db2.gz WENWHLHDCSUAOH-UHFFFAOYSA-N 0 0 203.245 0.527 10 0 BCAERN Cc1noc(C)c1CC(=O)N1CC=CCN1 ZINC000628226860 346174630 /nfs/dbraw/zinc/17/46/30/346174630.db2.gz HBYGCACGFZMPHI-UHFFFAOYSA-N 0 0 221.260 0.737 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)C(=O)N1CC=CCN1 ZINC000628227703 346176165 /nfs/dbraw/zinc/17/61/65/346176165.db2.gz PDTGJNCGMJLTFL-SECBINFHSA-N 0 0 249.270 0.301 10 0 BCAERN Cc1ncc(-c2nc(N)nc(N)n2)s1 ZINC000235962126 346176198 /nfs/dbraw/zinc/17/61/98/346176198.db2.gz NEUJODDPKGPVPN-UHFFFAOYSA-N 0 0 208.250 0.468 10 0 BCAERN CCc1ccc(CS(=O)(=O)NC)o1 ZINC000669375222 537953182 /nfs/dbraw/zinc/95/31/82/537953182.db2.gz GNRLYCCMJHKSJX-UHFFFAOYSA-N 0 0 203.263 0.891 10 0 BCAERN CNS(=O)(=O)[C@H]1CCO[C@H](C(C)C)C1 ZINC000669375685 537956134 /nfs/dbraw/zinc/95/61/34/537956134.db2.gz QLPWNWMASJIEEP-IUCAKERBSA-N 0 0 221.322 0.739 10 0 BCAERN CNS(=O)(=O)Cc1ccc(C)cn1 ZINC000669375615 537956145 /nfs/dbraw/zinc/95/61/45/537956145.db2.gz ORLYVAXWHLEWKQ-UHFFFAOYSA-N 0 0 200.263 0.439 10 0 BCAERN NC(=O)CNc1ncc(Br)cc1F ZINC000236198073 346206287 /nfs/dbraw/zinc/20/62/87/346206287.db2.gz ZFJACLVIKNUDIF-UHFFFAOYSA-N 0 0 248.055 0.880 10 0 BCAERN [NH3+]CCN1C[C@@H](C(=O)[O-])Cc2ccccc21 ZINC000236214261 346211245 /nfs/dbraw/zinc/21/12/45/346211245.db2.gz RIITWSXIXLLSOZ-JTQLQIEISA-N 0 0 220.272 0.709 10 0 BCAERN O=c1ccc(-c2nnc(Cl)s2)n[nH]1 ZINC000236079559 346189778 /nfs/dbraw/zinc/18/97/78/346189778.db2.gz GATFCDPZRRGODI-UHFFFAOYSA-N 0 0 214.637 0.942 10 0 BCAERN CCC[C@@H]1C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375552 537955367 /nfs/dbraw/zinc/95/53/67/537955367.db2.gz NCMIXLBTAPTJDE-BDAKNGLRSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)Cc1ccc(C(=O)OC)o1 ZINC000669375843 537957276 /nfs/dbraw/zinc/95/72/76/537957276.db2.gz WFOVRIMFJBMJJH-UHFFFAOYSA-N 0 0 233.245 0.115 10 0 BCAERN CC[C@H]([C@@H]1CCOC1)S(=O)(=O)NC ZINC000669375873 537957630 /nfs/dbraw/zinc/95/76/30/537957630.db2.gz XNQUUYGMTHOPOR-HTQZYQBOSA-N 0 0 207.295 0.351 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](Oc2ccccc2)C[NH2+]1 ZINC000034226363 346231069 /nfs/dbraw/zinc/23/10/69/346231069.db2.gz RWSHAZYNUOFZMI-UWVGGRQHSA-N 0 0 207.229 0.881 10 0 BCAERN Nc1nnc(NC[C@H]2CCCS2)o1 ZINC000236378089 346231887 /nfs/dbraw/zinc/23/18/87/346231887.db2.gz BKGLVKQQQMEQRS-RXMQYKEDSA-N 0 0 200.267 0.959 10 0 BCAERN Nc1nc(-c2cncs2)nc(=S)[nH]1 ZINC000236387323 346233803 /nfs/dbraw/zinc/23/38/03/346233803.db2.gz BXAIOMKHJGZOBJ-UHFFFAOYSA-N 0 0 211.275 0.866 10 0 BCAERN O=C(c1cnccn1)N1CCCC(=O)C1 ZINC000236402169 346235763 /nfs/dbraw/zinc/23/57/63/346235763.db2.gz BDNVADBPKJPRQB-UHFFFAOYSA-N 0 0 205.217 0.282 10 0 BCAERN CNS(=O)(=O)[C@@H](C)CC(C)(C)OC ZINC000669375930 537958566 /nfs/dbraw/zinc/95/85/66/537958566.db2.gz YVQSQSDWYSZDQR-ZETCQYMHSA-N 0 0 209.311 0.739 10 0 BCAERN NS(=O)(=O)Cc1cc2c(c(Cl)c1)OCO2 ZINC000669375872 537958682 /nfs/dbraw/zinc/95/86/82/537958682.db2.gz XMYRAZRRERVTAB-UHFFFAOYSA-N 0 0 249.675 0.857 10 0 BCAERN NC(=O)[C@@H](N)c1ccc(F)cc1Cl ZINC000236310959 346225001 /nfs/dbraw/zinc/22/50/01/346225001.db2.gz OHTGDPIKCZJZMC-ZETCQYMHSA-N 0 0 202.616 0.964 10 0 BCAERN CNS(=O)(=O)[C@H](C)C[C@H]1CCCO1 ZINC000669376308 537961701 /nfs/dbraw/zinc/96/17/01/537961701.db2.gz NGDLHCRAQFYYAW-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCC[C@H](OC)CC1 ZINC000669376184 537961710 /nfs/dbraw/zinc/96/17/10/537961710.db2.gz IVRWMAMEWSNZBP-DTWKUNHWSA-N 0 0 221.322 0.883 10 0 BCAERN NS(=O)(=O)N1CC[C@@H]([NH3+])c2ccccc21 ZINC000167379747 346241836 /nfs/dbraw/zinc/24/18/36/346241836.db2.gz KAWHOFJKDDXSQW-MRVPVSSYSA-N 0 0 227.289 0.100 10 0 BCAERN c1nc(-c2nnc3n2CCNC3)cs1 ZINC000062362222 346242820 /nfs/dbraw/zinc/24/28/20/346242820.db2.gz HMEXSGWRVRNXQW-UHFFFAOYSA-N 0 0 207.262 0.505 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1ccc(N)cc1 ZINC000167399449 346243900 /nfs/dbraw/zinc/24/39/00/346243900.db2.gz VMWADMNDZFWDEM-ZCFIWIBFSA-N 0 0 215.278 0.123 10 0 BCAERN Nc1ccc(NS(N)(=O)=O)cc1Cl ZINC000167409730 346244005 /nfs/dbraw/zinc/24/40/05/346244005.db2.gz UOYVMRNZWZBUBU-UHFFFAOYSA-N 0 0 221.669 0.538 10 0 BCAERN Nc1cccc(F)c1NS(N)(=O)=O ZINC000167409020 346244039 /nfs/dbraw/zinc/24/40/39/346244039.db2.gz YVPYVMQFYDEYIN-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN CO[C@@H](C)CN1CCNC(C)(C)C1=O ZINC000167437916 346246823 /nfs/dbraw/zinc/24/68/23/346246823.db2.gz UIASTLZCMGDQBO-QMMMGPOBSA-N 0 0 200.282 0.232 10 0 BCAERN Cn1cnn(Cc2ccc(Cl)nn2)c1=O ZINC000167423971 346247299 /nfs/dbraw/zinc/24/72/99/346247299.db2.gz JILMVAXRRNOWTB-UHFFFAOYSA-N 0 0 225.639 0.074 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1ccncc1 ZINC000669375674 537959330 /nfs/dbraw/zinc/95/93/30/537959330.db2.gz QEFICVFZWRYHLS-ZETCQYMHSA-N 0 0 200.263 0.692 10 0 BCAERN CNS(=O)(=O)[C@H]1CO[C@H](C2CC2)C1 ZINC000669376021 537959362 /nfs/dbraw/zinc/95/93/62/537959362.db2.gz CEJSWWBJQSJNPR-SFYZADRCSA-N 0 0 205.279 0.103 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCO[C@H](C(C)C)C1 ZINC000669375683 537959921 /nfs/dbraw/zinc/95/99/21/537959921.db2.gz QLPWNWMASJIEEP-BDAKNGLRSA-N 0 0 221.322 0.739 10 0 BCAERN C[C@H]1CN(OCc2ccccc2)C(=O)[C@H]1O ZINC000034369918 346253685 /nfs/dbraw/zinc/25/36/85/346253685.db2.gz WWHNSZSTQUESSK-ONGXEEELSA-N 0 0 221.256 0.957 10 0 BCAERN CNS(=O)(=O)[C@H]1CCC[C@@H](OC)CC1 ZINC000669376183 537960765 /nfs/dbraw/zinc/96/07/65/537960765.db2.gz IVRWMAMEWSNZBP-BDAKNGLRSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)Cc1ccncc1Cl ZINC000669376539 537960976 /nfs/dbraw/zinc/96/09/76/537960976.db2.gz XKFZZGVIBCLMOV-UHFFFAOYSA-N 0 0 220.681 0.784 10 0 BCAERN NS(=O)(=O)Nc1ccc(Cl)cc1O ZINC000167502296 346256587 /nfs/dbraw/zinc/25/65/87/346256587.db2.gz LTGNHGPNMFOXST-UHFFFAOYSA-N 0 0 222.653 0.661 10 0 BCAERN CNS(=O)(=O)CC1(OC)CCCCC1 ZINC000669376358 537961126 /nfs/dbraw/zinc/96/11/26/537961126.db2.gz PUBPNANEUQXYJA-UHFFFAOYSA-N 0 0 221.322 0.885 10 0 BCAERN Cc1cccc(C(=O)N[C@H](C)C(N)=O)c1N ZINC000035149312 179023414 /nfs/dbraw/zinc/02/34/14/179023414.db2.gz QINMTDPEMFTPRQ-SSDOTTSWSA-N 0 0 221.260 0.181 10 0 BCAERN O=C(NCCOC1CCCC1)[C@H]1CNC(=O)C1 ZINC000110361092 323117660 /nfs/dbraw/zinc/11/76/60/323117660.db2.gz XMIFWHFHVUSCDF-SECBINFHSA-N 0 0 240.303 0.198 10 0 BCAERN CCOCCN(CC)CC(F)(F)CN ZINC000308582750 537965245 /nfs/dbraw/zinc/96/52/45/537965245.db2.gz QGLMOEPZSWOMQY-UHFFFAOYSA-N 0 0 210.268 0.939 10 0 BCAERN CCN(CC(F)(F)CN)[C@@H](C)COC ZINC000308588407 537965830 /nfs/dbraw/zinc/96/58/30/537965830.db2.gz UBLLSJWYPXOPPB-QMMMGPOBSA-N 0 0 210.268 0.937 10 0 BCAERN CCC[C@H](CC)NC(=O)[C@H]1CNC(=O)C1 ZINC000110356635 323117042 /nfs/dbraw/zinc/11/70/42/323117042.db2.gz FGXNYCUZELGBII-BDAKNGLRSA-N 0 0 212.293 0.817 10 0 BCAERN COCC(=O)N1CCNc2ncccc2C1 ZINC000669378600 537968908 /nfs/dbraw/zinc/96/89/08/537968908.db2.gz ISQMUAMQZGXZRE-UHFFFAOYSA-N 0 0 221.260 0.482 10 0 BCAERN [NH3+][C@@H](Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000078723029 537968988 /nfs/dbraw/zinc/96/89/88/537968988.db2.gz CPKORNDDENBRRJ-YFKPBYRVSA-N 0 0 223.154 0.314 10 0 BCAERN CN1CCC[C@@H]1c1nccc(C(=O)[O-])n1 ZINC000669378677 537970277 /nfs/dbraw/zinc/97/02/77/537970277.db2.gz MLTRXCHPJVBHNV-MRVPVSSYSA-N 0 0 207.233 0.942 10 0 BCAERN CCOCC(=O)N1CCC[C@H]1CCCO ZINC000052758005 346372186 /nfs/dbraw/zinc/37/21/86/346372186.db2.gz XFCUALLWMDLKHC-JTQLQIEISA-N 0 0 215.293 0.786 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CCC=CCC1 ZINC000636287412 346379650 /nfs/dbraw/zinc/37/96/50/346379650.db2.gz IMTXXDQFFGUDIM-NWDGAFQWSA-N 0 0 239.315 0.999 10 0 BCAERN CCOc1cnn(CC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000308792529 537971605 /nfs/dbraw/zinc/97/16/05/537971605.db2.gz DWQGDUVJQVVRJN-MRVPVSSYSA-N 0 0 213.237 0.084 10 0 BCAERN Cc1cccc(CN2C(=O)CC[C@@H](N)C2=O)c1 ZINC000057953595 179071484 /nfs/dbraw/zinc/07/14/84/179071484.db2.gz MBMSTILTEBLDDZ-LLVKDONJSA-N 0 0 232.283 0.971 10 0 BCAERN Cc1cccc(CN2CCOC[C@@H]2C(N)=O)c1 ZINC000092229191 179080200 /nfs/dbraw/zinc/08/02/00/179080200.db2.gz STZZMHDRDDTKSJ-GFCCVEGCSA-N 0 0 234.299 0.681 10 0 BCAERN CC1(C)OC[C@@H](CCn2cc(CCO)cn2)O1 ZINC000725241323 537979270 /nfs/dbraw/zinc/97/92/70/537979270.db2.gz DIKLTDPDVUHJTK-LLVKDONJSA-N 0 0 240.303 0.960 10 0 BCAERN CC(C)[C@@H](C)C(=O)NCC[C@H](O)CO ZINC000725242005 537980266 /nfs/dbraw/zinc/98/02/66/537980266.db2.gz ZTKXBOIHZXLRBK-BDAKNGLRSA-N 0 0 203.282 0.138 10 0 BCAERN C[C@H](C(=O)NCC[C@H](O)CO)C(C)(C)C ZINC000725241682 537980889 /nfs/dbraw/zinc/98/08/89/537980889.db2.gz MNDUZGNSCJPJPM-BDAKNGLRSA-N 0 0 217.309 0.528 10 0 BCAERN CCC[C@H](C)C(=O)NCC[C@H](O)CO ZINC000725241969 537980898 /nfs/dbraw/zinc/98/08/98/537980898.db2.gz YDQABEDBSPWIMK-IUCAKERBSA-N 0 0 203.282 0.282 10 0 BCAERN Cc1nc(Br)cc(NCCO)n1 ZINC000160515426 346456718 /nfs/dbraw/zinc/45/67/18/346456718.db2.gz OEWPCVATLMEBMU-UHFFFAOYSA-N 0 0 232.081 0.952 10 0 BCAERN Cc1cccc(CN[C@@H](C)C(=O)N(C)C)n1 ZINC000051576478 179095817 /nfs/dbraw/zinc/09/58/17/179095817.db2.gz SKHJIPRLOLAULE-JTQLQIEISA-N 0 0 221.304 0.956 10 0 BCAERN CCC[C@@H](C)C(=O)NCC[C@H](O)CO ZINC000725241967 537982056 /nfs/dbraw/zinc/98/20/56/537982056.db2.gz YDQABEDBSPWIMK-BDAKNGLRSA-N 0 0 203.282 0.282 10 0 BCAERN Cc1cccc(N)c1C(=O)NC[C@@H](C)O ZINC000035599094 179119358 /nfs/dbraw/zinc/11/93/58/179119358.db2.gz RKYMCYZMHSIZJA-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cccc(N)c1C(=O)N(CC(N)=O)C(C)C ZINC000036791890 179119164 /nfs/dbraw/zinc/11/91/64/179119164.db2.gz HZVAILQFBZXHRF-UHFFFAOYSA-N 0 0 249.314 0.913 10 0 BCAERN CC1N=NC(=S)N1CCn1ccnn1 ZINC000163910196 346582212 /nfs/dbraw/zinc/58/22/12/346582212.db2.gz NMORULASKZIYGQ-UHFFFAOYSA-N 0 0 210.266 0.167 10 0 BCAERN CCc1cccc(NS(N)(=O)=O)c1 ZINC000163923403 346582552 /nfs/dbraw/zinc/58/25/52/346582552.db2.gz MOKUXTZJUGAEGS-UHFFFAOYSA-N 0 0 200.263 0.864 10 0 BCAERN NS(=O)(=O)Nc1ccc2n[nH]cc2c1 ZINC000163926413 346582600 /nfs/dbraw/zinc/58/26/00/346582600.db2.gz SKRZUMFDLMWYOR-UHFFFAOYSA-N 0 0 212.234 0.178 10 0 BCAERN NS(=O)(=O)Nc1cccc2c[nH]nc21 ZINC000163927729 346583649 /nfs/dbraw/zinc/58/36/49/346583649.db2.gz WZHHTUZJZRJBGE-UHFFFAOYSA-N 0 0 212.234 0.178 10 0 BCAERN Cc1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)n1 ZINC000193182933 179124851 /nfs/dbraw/zinc/12/48/51/179124851.db2.gz ADXUSZVBSZBJNA-CBAPKCEASA-N 0 0 233.271 0.853 10 0 BCAERN O=C([C@@H]1CSCN1)N1CCCCO1 ZINC000164307017 346599897 /nfs/dbraw/zinc/59/98/97/346599897.db2.gz PONVXUGDBACUTK-ZETCQYMHSA-N 0 0 202.279 0.203 10 0 BCAERN CCOC(=O)C1=CN=C2C(C)=CC=CN2[C@H]1O ZINC000585656147 346652956 /nfs/dbraw/zinc/65/29/56/346652956.db2.gz MYJAODQGOZARSY-NSHDSACASA-N 0 0 234.255 0.940 10 0 BCAERN COc1ccc(N)c(NS(C)(=O)=O)c1 ZINC000034503815 346656535 /nfs/dbraw/zinc/65/65/35/346656535.db2.gz PLEYTOXFWSCJAJ-UHFFFAOYSA-N 0 0 216.262 0.649 10 0 BCAERN COCC(=O)Nc1cnn2c1NCCC2 ZINC000669379992 537984868 /nfs/dbraw/zinc/98/48/68/537984868.db2.gz ODLRBGIVHYVXKX-UHFFFAOYSA-N 0 0 210.237 0.284 10 0 BCAERN CCNC(=O)Cn1ccnc(Cl)c1=O ZINC000165095529 346639098 /nfs/dbraw/zinc/63/90/98/346639098.db2.gz LMYLRUUBSRBYPL-UHFFFAOYSA-N 0 0 215.640 0.033 10 0 BCAERN CCOc1ccc(CO)cc1S(N)(=O)=O ZINC000669380073 537985303 /nfs/dbraw/zinc/98/53/03/537985303.db2.gz HSLHZMOZRBUPAA-UHFFFAOYSA-N 0 0 231.273 0.225 10 0 BCAERN Nc1cnn2c1N(C(=O)C1CC1)CCC2 ZINC000669380329 537987423 /nfs/dbraw/zinc/98/74/23/537987423.db2.gz XJWOPIJLNZLBLI-UHFFFAOYSA-N 0 0 206.249 0.612 10 0 BCAERN C[C@H](C(N)=O)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875969 347237207 /nfs/dbraw/zinc/23/72/07/347237207.db2.gz WSRARCDTCBKULK-GMSGAONNSA-N 0 0 214.265 0.047 10 0 BCAERN C[C@@H](C(N)=O)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875968 347237515 /nfs/dbraw/zinc/23/75/15/347237515.db2.gz WSRARCDTCBKULK-OIBJUYFYSA-N 0 0 214.265 0.047 10 0 BCAERN COC(=O)[C@H](C)NC(=O)OC(C)(C)C ZINC000034608819 347242789 /nfs/dbraw/zinc/24/27/89/347242789.db2.gz VGSFXWAMQPLQIB-LURJTMIESA-N 0 0 202.230 0.887 10 0 BCAERN CNC(=O)[C@H]1CCCN1[C@H]1CCCC1=O ZINC000250382081 362802134 /nfs/dbraw/zinc/80/21/34/362802134.db2.gz MLQKYUMHDRIYAL-DTWKUNHWSA-N 0 0 210.277 0.318 10 0 BCAERN CSCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188894417 347291000 /nfs/dbraw/zinc/29/10/00/347291000.db2.gz RMUOHUUBUXOKRC-SSDOTTSWSA-N 0 0 216.306 0.086 10 0 BCAERN C[N@H+]([C@@H]1CC[C@H]1C(=O)[O-])C1CCOCC1 ZINC000250416402 362803927 /nfs/dbraw/zinc/80/39/27/362803927.db2.gz ONZAHRNZODRESE-NXEZZACHSA-N 0 0 213.277 0.960 10 0 BCAERN CSCCCC(=O)N[C@@H]1C[C@H]1CO ZINC000308308234 347258018 /nfs/dbraw/zinc/25/80/18/347258018.db2.gz PGCVHKZRXIQMRT-JGVFFNPUSA-N 0 0 203.307 0.627 10 0 BCAERN Cc1cccc2c(=O)[nH]c(CN3CC(O)C3)nc12 ZINC000071214552 179208252 /nfs/dbraw/zinc/20/82/52/179208252.db2.gz YIQXSKICQPILQU-UHFFFAOYSA-N 0 0 245.282 0.408 10 0 BCAERN CCCCOC[C@@H](O)CSCC(=O)N(C)C ZINC000300838257 347262476 /nfs/dbraw/zinc/26/24/76/347262476.db2.gz LOLPAJGWPJYWQL-SNVBAGLBSA-N 0 0 249.376 0.985 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1(C)CC1 ZINC000189237881 347300013 /nfs/dbraw/zinc/30/00/13/347300013.db2.gz FISNGSVUFBQCHS-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN Cn1nccc1CCNc1nncs1 ZINC000230790436 347330999 /nfs/dbraw/zinc/33/09/99/347330999.db2.gz KYJBXAOTCLQIJQ-UHFFFAOYSA-N 0 0 209.278 0.926 10 0 BCAERN CCCC(=O)OC[C@@H]1CO[C@](C)([C@H](C)O)O1 ZINC000255986735 168569707 /nfs/dbraw/zinc/56/97/07/168569707.db2.gz LYNCVFJUAUWEAM-NGZCFLSTSA-N 0 0 232.276 0.842 10 0 BCAERN CCCNC(=O)CNC(=O)[C@@H]1CCCO[C@H]1C ZINC000191249452 347347031 /nfs/dbraw/zinc/34/70/31/347347031.db2.gz KECVKUAUFZIGRW-VHSXEESVSA-N 0 0 242.319 0.444 10 0 BCAERN COC(C)(C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189485037 347303691 /nfs/dbraw/zinc/30/36/91/347303691.db2.gz WLVUANGDKMDTOP-UHFFFAOYSA-N 0 0 240.303 0.148 10 0 BCAERN Cc1cccc2c1C(=O)N(C)[C@]21CC(=O)NC1=O ZINC000000012730 179213062 /nfs/dbraw/zinc/21/30/62/179213062.db2.gz QDVSIOCTFYAURL-CYBMUJFWSA-N 0 0 244.250 0.322 10 0 BCAERN O=C([O-])[C@@H]1C[N@@H+]([C@@H]2CC[C@@H]3C[C@@H]32)CCO1 ZINC000250640708 362814448 /nfs/dbraw/zinc/81/44/48/362814448.db2.gz HDKRXAGFDMGYEJ-RGOKHQFPSA-N 0 0 211.261 0.570 10 0 BCAERN Cc1cccc2c1[n+]([O-])c(NC1CCC1)n[n+]2[O-] ZINC000169294555 179225124 /nfs/dbraw/zinc/22/51/24/179225124.db2.gz WXWTXVKBMJPFGG-UHFFFAOYSA-N 0 0 246.270 0.774 10 0 BCAERN CCC1C[NH+](C2(C(=O)[O-])CCOCC2)C1 ZINC000149612172 347372205 /nfs/dbraw/zinc/37/22/05/347372205.db2.gz NYIIOHFJCGWQTP-UHFFFAOYSA-N 0 0 213.277 0.962 10 0 BCAERN CCCCOC[C@H](O)CN1C(=O)CN(C)C1=O ZINC000193253497 347393703 /nfs/dbraw/zinc/39/37/03/347393703.db2.gz BLDSRFJKPHYUJJ-SECBINFHSA-N 0 0 244.291 0.058 10 0 BCAERN CCCCOC[C@H](O)CN1CCS(=O)CC1 ZINC000193248776 347393861 /nfs/dbraw/zinc/39/38/61/347393861.db2.gz XWEKDVXAIDHPAV-LLVKDONJSA-N 0 0 249.376 0.228 10 0 BCAERN CCCCOC[C@H](O)CN1C(=O)C[C@@H](C)C1=O ZINC000193253882 347394171 /nfs/dbraw/zinc/39/41/71/347394171.db2.gz LGXOXYGYEAQLOD-NXEZZACHSA-N 0 0 243.303 0.559 10 0 BCAERN Clc1ncc[nH]c1=NN1CCOCC1 ZINC000149688200 347434036 /nfs/dbraw/zinc/43/40/36/347434036.db2.gz QNZALLINRKDIRG-UHFFFAOYSA-N 0 0 214.656 0.789 10 0 BCAERN C[C@@H](CN1CCCCC1=O)C(N)=S ZINC000036678670 347435677 /nfs/dbraw/zinc/43/56/77/347435677.db2.gz CVGQMTVXZVJEHC-ZETCQYMHSA-N 0 0 200.307 0.921 10 0 BCAERN C[C@H](C[N@@H+]1CCO[C@H](C)C1)C(N)=S ZINC000036677618 347435840 /nfs/dbraw/zinc/43/58/40/347435840.db2.gz GFQLSXQRQVHJTE-HTQZYQBOSA-N 0 0 202.323 0.629 10 0 BCAERN COC(=O)[C@H](N[C@@H]1CCC[C@H]1O)C1CC1 ZINC000322988806 347446148 /nfs/dbraw/zinc/44/61/48/347446148.db2.gz ONXFUAVYIMGGSL-OPRDCNLKSA-N 0 0 213.277 0.441 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H](C)OC)CCOC1 ZINC000401641295 347465556 /nfs/dbraw/zinc/46/55/56/347465556.db2.gz KBTABAVSAZHRDV-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccccc1Cl ZINC000616973495 347543955 /nfs/dbraw/zinc/54/39/55/347543955.db2.gz YQQLFVUTYZZVCS-SECBINFHSA-N 0 0 238.674 0.958 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCNC1=O)C(C)(F)F ZINC000616956805 347530029 /nfs/dbraw/zinc/53/00/29/347530029.db2.gz CTHTYLVWFJOJOL-NTSWFWBYSA-N 0 0 220.219 0.282 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCNC1=O ZINC000616961291 347536184 /nfs/dbraw/zinc/53/61/84/347536184.db2.gz URYOYNPDFVDOGK-VGMNWLOBSA-N 0 0 210.277 0.427 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616961290 347536220 /nfs/dbraw/zinc/53/62/20/347536220.db2.gz URYOYNPDFVDOGK-IWSPIJDZSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)c(O)c1 ZINC000616961544 347536925 /nfs/dbraw/zinc/53/69/25/347536925.db2.gz XYSLOIKZUZVDNQ-SECBINFHSA-N 0 0 234.255 0.319 10 0 BCAERN CC(F)(F)CC(=O)N[C@@H]1CCNC1=O ZINC000616959772 347539559 /nfs/dbraw/zinc/53/95/59/347539559.db2.gz VKHVJHGLVVEKKM-RXMQYKEDSA-N 0 0 206.192 0.036 10 0 BCAERN Cc1ccc(F)c(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616965337 347540285 /nfs/dbraw/zinc/54/02/85/347540285.db2.gz ZYYAYBQOECZBFK-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN Cc1ccccc1C(=O)N1CCOC[C@H]1C(N)=O ZINC000091783531 179247859 /nfs/dbraw/zinc/24/78/59/179247859.db2.gz KJHGYUBJRQNICK-NSHDSACASA-N 0 0 248.282 0.321 10 0 BCAERN Cn1ccnc1CNc1cc(F)ncn1 ZINC000150085424 347602298 /nfs/dbraw/zinc/60/22/98/347602298.db2.gz AZUFNVUPZNHKHW-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN COC(=O)c1cccc(NN(C)C)c1N ZINC000149952154 347573920 /nfs/dbraw/zinc/57/39/20/347573920.db2.gz CGYQURZDSJAYDB-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN COC(=O)c1cc(NN(C)C)ccc1N ZINC000149949545 347573952 /nfs/dbraw/zinc/57/39/52/347573952.db2.gz BDHNRBQNUUAAIA-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN Cc1cc(CNC[C@@H]2CN(C)CCO2)no1 ZINC000082463138 347603702 /nfs/dbraw/zinc/60/37/02/347603702.db2.gz NFOMTAHFKIPMHF-LLVKDONJSA-N 0 0 225.292 0.403 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)N[C@@H]1CCCOC1 ZINC000358924117 187379098 /nfs/dbraw/zinc/37/90/98/187379098.db2.gz XEVCADOLUBVTOP-NXEZZACHSA-N 0 0 244.335 0.872 10 0 BCAERN CNc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000616968186 347548358 /nfs/dbraw/zinc/54/83/58/347548358.db2.gz SNIGMYYDBCZBCZ-SNVBAGLBSA-N 0 0 233.271 0.347 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCNC2=O)cn1 ZINC000616969951 347549488 /nfs/dbraw/zinc/54/94/88/347549488.db2.gz WDKIGNIPFAPPCQ-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CC=CCC1 ZINC000616969722 347549605 /nfs/dbraw/zinc/54/96/05/347549605.db2.gz PHMYBRKVOGAULM-RKDXNWHRSA-N 0 0 208.261 0.347 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N[C@@H]1CCNC1=O ZINC000616969858 347549666 /nfs/dbraw/zinc/54/96/66/347549666.db2.gz TUWIPFVVNWNXDE-RKDXNWHRSA-N 0 0 208.261 0.347 10 0 BCAERN O=C(Cc1ccc(F)cc1)N[C@@H]1CCNC1=O ZINC000616972680 347551789 /nfs/dbraw/zinc/55/17/89/347551789.db2.gz JQJYOPUKKKFZEM-SNVBAGLBSA-N 0 0 236.246 0.373 10 0 BCAERN C[C@@H]1[C@@](F)(Cl)[C@]1(C)CS(N)(=O)=O ZINC000669380807 537992056 /nfs/dbraw/zinc/99/20/56/537992056.db2.gz WRJHZXUXSLTQCW-JKUQZMGJSA-N 0 0 215.677 0.836 10 0 BCAERN COC(=O)[C@H]1CO[C@@]2(COC3(CCC3)C2)N1 ZINC000669381063 537991530 /nfs/dbraw/zinc/99/15/30/537991530.db2.gz XBNOCDUSXROIIJ-KCJUWKMLSA-N 0 0 227.260 0.187 10 0 BCAERN Cc1ccccc1CNC(=O)[C@@H](C)NC(N)=O ZINC000045601937 179280214 /nfs/dbraw/zinc/28/02/14/179280214.db2.gz HJQMROHVKPNULD-SECBINFHSA-N 0 0 235.287 0.668 10 0 BCAERN C[C@H](C[S@](C)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252945351 347762920 /nfs/dbraw/zinc/76/29/20/347762920.db2.gz LUCIKAUSMVSMGB-HFUVHCFCSA-N 0 0 229.345 0.916 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cccc(C(N)=O)c1 ZINC000075517201 347723561 /nfs/dbraw/zinc/72/35/61/347723561.db2.gz XOKXBHCQNKNJKO-OIBJUYFYSA-N 0 0 218.256 0.924 10 0 BCAERN CC(C)(C)NC(=O)NC[C@H](N)C(F)(F)F ZINC000669380886 537992469 /nfs/dbraw/zinc/99/24/69/537992469.db2.gz ZVCZCDUQKJBLCA-YFKPBYRVSA-N 0 0 227.230 0.974 10 0 BCAERN Cc1ccccc1CSc1nncc(=O)n1N ZINC000012125628 179288302 /nfs/dbraw/zinc/28/83/02/179288302.db2.gz UKXFZBGNPUHVRP-UHFFFAOYSA-N 0 0 248.311 0.953 10 0 BCAERN Cc1ccccc1N(N)S(C)(=O)=O ZINC000071508021 179296350 /nfs/dbraw/zinc/29/63/50/179296350.db2.gz OLUNLWWZKMTHQU-UHFFFAOYSA-N 0 0 200.263 0.635 10 0 BCAERN Cc1ccccc1NC(=O)CN[C@H](C)C(N)=O ZINC000035794797 179298461 /nfs/dbraw/zinc/29/84/61/179298461.db2.gz WUIYYFRWOFJKIU-SECBINFHSA-N 0 0 235.287 0.397 10 0 BCAERN Cc1ccccc1S(=O)(=O)NCCCO ZINC000019780830 179315371 /nfs/dbraw/zinc/31/53/71/179315371.db2.gz ZGRIYHLFMFRZDN-UHFFFAOYSA-N 0 0 229.301 0.656 10 0 BCAERN COC(=O)Cc1cccc(N2CCOCC2=O)c1 ZINC000725243968 537995465 /nfs/dbraw/zinc/99/54/65/537995465.db2.gz FFJIULYBIULAFW-UHFFFAOYSA-N 0 0 249.266 0.765 10 0 BCAERN COc1ccc([C@H](O)C[C@@H](O)CO)cc1 ZINC000196984635 348074326 /nfs/dbraw/zinc/07/43/26/348074326.db2.gz KLJRZHISEHAYSL-MWLCHTKSSA-N 0 0 212.245 0.472 10 0 BCAERN CCCn1c(C)nnc1CSC[C@@H](O)CO ZINC000119540307 187385403 /nfs/dbraw/zinc/38/54/03/187385403.db2.gz AEDMUXUYCXNNPT-VIFPVBQESA-N 0 0 245.348 0.583 10 0 BCAERN CCOCCS(=O)(=O)CCOCC ZINC000196828827 348032412 /nfs/dbraw/zinc/03/24/12/348032412.db2.gz UXPOCGSYBROLDW-UHFFFAOYSA-N 0 0 210.295 0.474 10 0 BCAERN CCCC[C@H](N[C@@H]1CCNC1=O)C(=O)OC ZINC000594718618 348107080 /nfs/dbraw/zinc/10/70/80/348107080.db2.gz BDKTYCFHXLHXPT-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCC(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616571031 348094051 /nfs/dbraw/zinc/09/40/51/348094051.db2.gz DMUQQNCUIAIUAV-SNVBAGLBSA-N 0 0 242.319 0.746 10 0 BCAERN COC(=O)CN[C@@H]1CC[C@@H]2COCC[C@H]2C1 ZINC000669381726 537998545 /nfs/dbraw/zinc/99/85/45/537998545.db2.gz SVXUOFJREJFQIU-HBNTYKKESA-N 0 0 227.304 0.954 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000281661136 179364752 /nfs/dbraw/zinc/36/47/52/179364752.db2.gz CADUDZMRFDVWNJ-VHSXEESVSA-N 0 0 247.298 0.787 10 0 BCAERN CC(=O)CCC(=O)N1C[C@H](F)C[C@@H]1CO ZINC000374376362 187387453 /nfs/dbraw/zinc/38/74/53/187387453.db2.gz DGSJGRHRXDZCTO-RKDXNWHRSA-N 0 0 217.240 0.287 10 0 BCAERN Cc1cccnc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000281661135 179366617 /nfs/dbraw/zinc/36/66/17/179366617.db2.gz CADUDZMRFDVWNJ-UWVGGRQHSA-N 0 0 247.298 0.787 10 0 BCAERN CCOCCOCCC(=O)NC(C)C ZINC000725245029 537999738 /nfs/dbraw/zinc/99/97/38/537999738.db2.gz DJFSHTOKEICLDY-UHFFFAOYSA-N 0 0 203.282 0.954 10 0 BCAERN CO[C@]1(C(=O)NCCSC)CCOC1 ZINC000401854596 348203145 /nfs/dbraw/zinc/20/31/45/348203145.db2.gz NIYAATYEIBXEDZ-SECBINFHSA-N 0 0 219.306 0.271 10 0 BCAERN O=c1[nH]ncc(NCCF)c1Br ZINC000307385513 352537879 /nfs/dbraw/zinc/53/78/79/352537879.db2.gz KTGSZIOHVYJGMQ-UHFFFAOYSA-N 0 0 236.044 0.914 10 0 BCAERN CC(=O)Nc1ccc(SCC(N)=O)nn1 ZINC000011738606 187391829 /nfs/dbraw/zinc/39/18/29/187391829.db2.gz SVZFGJQFEURILP-UHFFFAOYSA-N 0 0 226.261 0.012 10 0 BCAERN COc1cc(C(=O)N(C)C)ccc1NC=O ZINC000223713994 348242877 /nfs/dbraw/zinc/24/28/77/348242877.db2.gz AGMSMRLTDXGOOO-UHFFFAOYSA-N 0 0 222.244 0.965 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCC[C@@H]2OC ZINC000669382258 538000535 /nfs/dbraw/zinc/00/05/35/538000535.db2.gz CLTKLSHWQATUGM-UJNFCWOMSA-N 0 0 200.234 0.886 10 0 BCAERN CCOC(=O)[C@@H](O)COc1ccc(C#N)cc1 ZINC000225338264 348271856 /nfs/dbraw/zinc/27/18/56/348271856.db2.gz GBIVJROKWFCOGF-NSHDSACASA-N 0 0 235.239 0.861 10 0 BCAERN Cc1cccnc1NC(=O)[C@@H]1CSCN1 ZINC000019814067 179393239 /nfs/dbraw/zinc/39/32/39/179393239.db2.gz HPLZMRLHRLWTQS-QMMMGPOBSA-N 0 0 223.301 0.991 10 0 BCAERN Cc1ccn(-c2ncc(N)cc2C(N)=O)n1 ZINC000052855846 179399039 /nfs/dbraw/zinc/39/90/39/179399039.db2.gz LHYZBDORYLTJSS-UHFFFAOYSA-N 0 0 217.232 0.257 10 0 BCAERN C[C@H]([NH2+][C@H]1CCCCC[C@H]1O)C(=O)[O-] ZINC000251530322 362884456 /nfs/dbraw/zinc/88/44/56/362884456.db2.gz FDUSNLVPNGBSTL-XHNCKOQMSA-N 0 0 201.266 0.743 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCN2CCC[C@H]2C1 ZINC000251586724 362888278 /nfs/dbraw/zinc/88/82/78/362888278.db2.gz ZSNWJXKCCZDUDM-UWVGGRQHSA-N 0 0 212.293 0.630 10 0 BCAERN CC[C@@H]1N[C@H](C)CCS(=O)(=O)[C@H]1C ZINC000251594461 362889629 /nfs/dbraw/zinc/88/96/29/362889629.db2.gz KCFWYYKVRDWEOC-VGMNWLOBSA-N 0 0 205.323 0.950 10 0 BCAERN O=C([O-])[C@@H]([C@@H]1CCOC1)[NH+]1CCCCC1 ZINC000037362062 348356161 /nfs/dbraw/zinc/35/61/61/348356161.db2.gz RCMHLIKSBVMBCL-NXEZZACHSA-N 0 0 213.277 0.962 10 0 BCAERN COc1ccc(C(=O)CNS(C)(=O)=O)cc1 ZINC000049831317 187395558 /nfs/dbraw/zinc/39/55/58/187395558.db2.gz ADFZPBQVEXRBIL-UHFFFAOYSA-N 0 0 243.284 0.427 10 0 BCAERN C[C@@H]1CCN[C@H]2CCC[C@H]2S1(=O)=O ZINC000251797199 362920487 /nfs/dbraw/zinc/92/04/87/362920487.db2.gz XPTXWKZKFAVUIX-HRDYMLBCSA-N 0 0 203.307 0.704 10 0 BCAERN Nc1n[nH]cc1C(=O)NCc1ccccc1 ZINC000014608623 362900659 /nfs/dbraw/zinc/90/06/59/362900659.db2.gz SIIHCTOLIHMBSC-UHFFFAOYSA-N 0 0 216.244 0.922 10 0 BCAERN C=C1OC[C@H]2O[C@H](OCC)O[C@H]2CO1 ZINC000255970989 187396175 /nfs/dbraw/zinc/39/61/75/187396175.db2.gz FBVREYGCSKGXGG-BRPSZJMVSA-N 0 0 202.206 0.609 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)C[C@H]1CCCO1 ZINC000669382683 538004736 /nfs/dbraw/zinc/00/47/36/538004736.db2.gz IYAULVINAGDCQS-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN CC[C@@H]1C[C@]2(CO1)O[C@@]2(C)C(=O)OC ZINC000669382516 538005539 /nfs/dbraw/zinc/00/55/39/538005539.db2.gz BHCFIIIHTFCFIU-FKTZTGRPSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1nsc(OCC(=O)NC(C)C)n1 ZINC000725245976 538005296 /nfs/dbraw/zinc/00/52/96/538005296.db2.gz PCWPJNKKAHRKDR-UHFFFAOYSA-N 0 0 215.278 0.750 10 0 BCAERN CCC[NH+]1CCC(C(=O)[O-])(C(=O)OC)CC1 ZINC000725245920 538005330 /nfs/dbraw/zinc/00/53/30/538005330.db2.gz ZGVZMEKOJBYDAJ-UHFFFAOYSA-N 0 0 229.276 0.736 10 0 BCAERN Cn1cc(-c2cnc([S@](C)=O)nn2)cn1 ZINC000216289123 349992132 /nfs/dbraw/zinc/99/21/32/349992132.db2.gz WSGYBMORZSVLHN-HNNXBMFYSA-N 0 0 223.261 0.010 10 0 BCAERN COC(=O)c1cn(CCO[C@H]2CC2(F)F)nn1 ZINC000596253411 348474811 /nfs/dbraw/zinc/47/48/11/348474811.db2.gz SMODAWVKNBPHBA-ZETCQYMHSA-N 0 0 247.201 0.489 10 0 BCAERN COC(=O)[C@@H]1CCN1NC(=O)OC(C)(C)C ZINC000584658044 490178755 /nfs/dbraw/zinc/17/87/55/490178755.db2.gz KUAUJSQIZRJIGN-ZETCQYMHSA-N 0 0 230.264 0.673 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CO[C@@H](C1CC1)C2 ZINC000669383443 538008645 /nfs/dbraw/zinc/00/86/45/538008645.db2.gz HVJBMRIKARDHNU-WCABBAIRSA-N 0 0 212.245 0.886 10 0 BCAERN COC(=O)[C@@H](C)N[C@@H]1CO[C@@H](C2CC2)C1 ZINC000597118345 348663827 /nfs/dbraw/zinc/66/38/27/348663827.db2.gz XGNAGKZZCJORCO-FKTZTGRPSA-N 0 0 213.277 0.705 10 0 BCAERN CC[N@@H+]1CC[C@@H](Cn2nn[n-]c2=S)C1 ZINC000037484504 348621543 /nfs/dbraw/zinc/62/15/43/348621543.db2.gz TZBPLLUTKQKMOK-SSDOTTSWSA-N 0 0 213.310 0.304 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCCS(=O)(=O)CC2 ZINC000669383633 538009925 /nfs/dbraw/zinc/00/99/25/538009925.db2.gz UFAYHHLNRHJNEM-VHSXEESVSA-N 0 0 248.300 0.286 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)C1([NH3+])CCCCC1 ZINC000054071256 490191219 /nfs/dbraw/zinc/19/12/19/490191219.db2.gz YIBVAGYOEFMOJE-QMMMGPOBSA-N 0 0 228.292 0.580 10 0 BCAERN CC[C@@H](C)n1c(=O)c(N)cn(CC)c1=O ZINC000725247408 538010901 /nfs/dbraw/zinc/01/09/01/538010901.db2.gz SUYHTKZMUFCDEI-SSDOTTSWSA-N 0 0 211.265 0.583 10 0 BCAERN CC(C)n1ncnc1Cn1cnc(N)c1 ZINC000725247281 538011837 /nfs/dbraw/zinc/01/18/37/538011837.db2.gz GKXLURDRYIVIMO-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN CCCCNC(=O)[C@@H](C)n1cnc(N)c1 ZINC000725247700 538014167 /nfs/dbraw/zinc/01/41/67/538014167.db2.gz UVMAYQZNGXCDGN-MRVPVSSYSA-N 0 0 210.281 0.943 10 0 BCAERN CCCC1(CNC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000151934201 168596439 /nfs/dbraw/zinc/59/64/39/168596439.db2.gz IETBGWWIAOZSSR-SECBINFHSA-N 0 0 224.304 0.819 10 0 BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054071074 348874222 /nfs/dbraw/zinc/87/42/22/348874222.db2.gz PGEHBMNRBSZYFF-PRJMDXOYSA-N 0 0 216.281 0.291 10 0 BCAERN COC(=O)[C@H](CC(=O)C(C)C)C(C)=O ZINC000725247985 538015213 /nfs/dbraw/zinc/01/52/13/538015213.db2.gz GJPKGJWOVSUQTD-MRVPVSSYSA-N 0 0 200.234 0.980 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCO[C@H]2C ZINC000669384579 538017524 /nfs/dbraw/zinc/01/75/24/538017524.db2.gz YINOJDXGVMIKST-SFGNSQDASA-N 0 0 200.234 0.886 10 0 BCAERN CCOC(=O)[C@@H](C)n1cc(N)ccc1=O ZINC000725248838 538018001 /nfs/dbraw/zinc/01/80/01/538018001.db2.gz CCLAWLDODRWQCD-SSDOTTSWSA-N 0 0 210.233 0.555 10 0 BCAERN CCNC(=O)[C@H](C)n1ccc(=O)c(N)c1 ZINC000725248880 538018263 /nfs/dbraw/zinc/01/82/63/538018263.db2.gz LWYWDLQWSNNHEO-ZETCQYMHSA-N 0 0 209.249 0.128 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12COC[C@@H]2C ZINC000669384530 538016365 /nfs/dbraw/zinc/01/63/65/538016365.db2.gz XQFYQYGANOFBQH-SFGNSQDASA-N 0 0 200.234 0.744 10 0 BCAERN CSCCNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000308870843 348980365 /nfs/dbraw/zinc/98/03/65/348980365.db2.gz JLFJMGXRNXGONC-LURJTMIESA-N 0 0 224.276 0.463 10 0 BCAERN COC(=O)CCCNc1nccn(C)c1=O ZINC000598586933 348996039 /nfs/dbraw/zinc/99/60/39/348996039.db2.gz LLJNUICQEWLWMH-UHFFFAOYSA-N 0 0 225.248 0.145 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)C1(O)CCCCC1 ZINC000130087341 490220669 /nfs/dbraw/zinc/22/06/69/490220669.db2.gz ZUWFDYJGXZQPLP-VHSXEESVSA-N 0 0 227.304 0.975 10 0 BCAERN CC(C)N1CC[C@@H](n2cc(N)nn2)C1=O ZINC000725249699 538021748 /nfs/dbraw/zinc/02/17/48/538021748.db2.gz JSRMYUYMSMLKOC-SSDOTTSWSA-N 0 0 209.253 0.042 10 0 BCAERN Cc1cc(N)nn1Cc1cn(C)nc1C ZINC000725249964 538022874 /nfs/dbraw/zinc/02/28/74/538022874.db2.gz ODTNRLGGRPEXFS-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CCC(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573426 349069857 /nfs/dbraw/zinc/06/98/57/349069857.db2.gz SAZONMLKLPNEJM-SECBINFHSA-N 0 0 228.292 0.356 10 0 BCAERN Cc1nc(C(=O)[O-])c(N2CC[NH2+]CC2)o1 ZINC000616574003 349074856 /nfs/dbraw/zinc/07/48/56/349074856.db2.gz NDMXOBKDOLWCST-UHFFFAOYSA-N 0 0 211.221 0.091 10 0 BCAERN Nc1cnn(C[C@H]2CCC3(CCC3)O2)n1 ZINC000725250319 538024584 /nfs/dbraw/zinc/02/45/84/538024584.db2.gz GXXGPBFQHRTUMJ-MRVPVSSYSA-N 0 0 208.265 0.962 10 0 BCAERN Cc1cnccc1CCn1ncc(N)n1 ZINC000725250229 538024636 /nfs/dbraw/zinc/02/46/36/538024636.db2.gz CBIWFSZSXWWRAR-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN CCOC(=O)C1=C(C(F)(F)F)NCC=C1N ZINC000616576537 349102280 /nfs/dbraw/zinc/10/22/80/349102280.db2.gz MEJWHAUAKDPWCS-UHFFFAOYSA-N 0 0 236.193 0.812 10 0 BCAERN CCC[C@H](C)NC(=O)Cn1ncc(N)n1 ZINC000725250569 538026263 /nfs/dbraw/zinc/02/62/63/538026263.db2.gz LXPNNYSEGKNLEB-ZETCQYMHSA-N 0 0 211.269 0.165 10 0 BCAERN C[C@H]([NH2+][C@H]1C2CCN(CC2)C12CC2)C(=O)[O-] ZINC000616577661 349117483 /nfs/dbraw/zinc/11/74/83/349117483.db2.gz KAARDJVOQDNMCC-WPRPVWTQSA-N 0 0 224.304 0.676 10 0 BCAERN COc1cc(Cn2ncc(N)n2)sn1 ZINC000725250404 538026838 /nfs/dbraw/zinc/02/68/38/538026838.db2.gz IBHRBERSBLQJGA-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN Nc1cnn(CCO[C@H]2CC2(F)F)n1 ZINC000725250550 538027212 /nfs/dbraw/zinc/02/72/12/538027212.db2.gz LQMDXKDZJZJDCQ-YFKPBYRVSA-N 0 0 204.180 0.285 10 0 BCAERN Cc1nn(C[C@@H]2CCC(=O)N2)c(C)c1N ZINC000308814469 538031777 /nfs/dbraw/zinc/03/17/77/538031777.db2.gz UGVXZLBYPBOYSN-QMMMGPOBSA-N 0 0 208.265 0.361 10 0 BCAERN Cc1csc(N2CC[NH2+]C[C@@H]2C(=O)[O-])n1 ZINC000076675377 179783061 /nfs/dbraw/zinc/78/30/61/179783061.db2.gz JQGTYOMSPVBIAW-SSDOTTSWSA-N 0 0 227.289 0.314 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCCC[C@H]2O)c1 ZINC000725252010 538032490 /nfs/dbraw/zinc/03/24/90/538032490.db2.gz OBYYUBIXALGLTE-NXEZZACHSA-N 0 0 244.316 0.763 10 0 BCAERN COC(=O)C[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251219 538029187 /nfs/dbraw/zinc/02/91/87/538029187.db2.gz ZFYPCOYNSAMITI-SSDOTTSWSA-N 0 0 246.288 0.411 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1ncc(N)n1 ZINC000725251313 538029417 /nfs/dbraw/zinc/02/94/17/538029417.db2.gz YYRJYGAFZQSDOB-SSDOTTSWSA-N 0 0 211.269 0.194 10 0 BCAERN CC[C@@H](O)CCCn1cc(S(C)(=O)=O)cn1 ZINC000725251403 538029514 /nfs/dbraw/zinc/02/95/14/538029514.db2.gz HFZXAACYTIGMHA-SECBINFHSA-N 0 0 246.332 0.838 10 0 BCAERN Cc1n[nH]c(C(=O)NC[C@H]2CCOC2)c1N ZINC000050306007 179816508 /nfs/dbraw/zinc/81/65/08/179816508.db2.gz IZKQRHUTTGBWDH-SSDOTTSWSA-N 0 0 224.264 0.067 10 0 BCAERN Cc1[nH]nc(C(=O)Nc2ncccn2)c1N ZINC000050305493 179816648 /nfs/dbraw/zinc/81/66/48/179816648.db2.gz PURGSJZAUPQKGO-UHFFFAOYSA-N 0 0 218.220 0.343 10 0 BCAERN C[C@H](O)CCCCn1cc(S(C)(=O)=O)cn1 ZINC000725252661 538034566 /nfs/dbraw/zinc/03/45/66/538034566.db2.gz UIDHPXSCNKIPFU-VIFPVBQESA-N 0 0 246.332 0.838 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000253251792 349229545 /nfs/dbraw/zinc/22/95/45/349229545.db2.gz WUNDFNBAXHIHOH-UWVGGRQHSA-N 0 0 240.303 0.404 10 0 BCAERN O=Cc1cnn(-c2ncsc2C=O)c1 ZINC000725253397 538037434 /nfs/dbraw/zinc/03/74/34/538037434.db2.gz KADIGLOBJZNXKH-UHFFFAOYSA-N 0 0 207.214 0.954 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)CCC1OCCO1 ZINC000616580426 349257309 /nfs/dbraw/zinc/25/73/09/349257309.db2.gz XKQHYIYCHYKSKT-QMMMGPOBSA-N 0 0 231.292 0.809 10 0 BCAERN OCC[C@H]1CNc2ccccc2N1CCO ZINC000616583843 349322150 /nfs/dbraw/zinc/32/21/50/349322150.db2.gz GCSOEFOTNFRTNV-JTQLQIEISA-N 0 0 222.288 0.662 10 0 BCAERN C[C@@H]1CN(c2nncs2)C[C@H](CO)O1 ZINC000299904472 349402199 /nfs/dbraw/zinc/40/21/99/349402199.db2.gz FITKPNKDDTYXTP-RNFRBKRXSA-N 0 0 215.278 0.124 10 0 BCAERN CC1(C)O[C@@H]2O[C@@H]3C[C@H](Cl)C(=O)O[C@@H]3[C@@H]2O1 ZINC000257351638 349411011 /nfs/dbraw/zinc/41/10/11/349411011.db2.gz GGTZKAFRUBDNSK-MHYOJZRLSA-N 0 0 248.662 0.786 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCOC[C@H]2OC ZINC000306387090 538043838 /nfs/dbraw/zinc/04/38/38/538043838.db2.gz CNPGQUWDZVLWBA-FKTZTGRPSA-N 0 0 216.233 0.122 10 0 BCAERN Cc1nc(CN2CCOC[C@H]2C(N)=O)cs1 ZINC000092229084 179957718 /nfs/dbraw/zinc/95/77/18/179957718.db2.gz WXERKEDDOSAXAK-VIFPVBQESA-N 0 0 241.316 0.138 10 0 BCAERN Cc1nc(CNC(=O)c2nonc2N)cs1 ZINC000054432282 179965583 /nfs/dbraw/zinc/96/55/83/179965583.db2.gz SUHCFEDOXNXKCD-UHFFFAOYSA-N 0 0 239.260 0.347 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]2C[C@H]21)[C@@H]1CNC(=O)C1 ZINC000618510783 350052968 /nfs/dbraw/zinc/05/29/68/350052968.db2.gz ZPUQTIOECNNCDI-XWLWVQCSSA-N 0 0 236.315 0.675 10 0 BCAERN OCCN1CCCC[C@@H]1c1ncccn1 ZINC000616613802 350068089 /nfs/dbraw/zinc/06/80/89/350068089.db2.gz BEXRKXFVVWDDIF-SNVBAGLBSA-N 0 0 207.277 0.996 10 0 BCAERN CO[C@@]1(Cn2cnnc2Cl)CCOC1 ZINC000159364299 350068825 /nfs/dbraw/zinc/06/88/25/350068825.db2.gz LCXNMOOQFZLREL-MRVPVSSYSA-N 0 0 217.656 0.737 10 0 BCAERN COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O ZINC000014611469 350101699 /nfs/dbraw/zinc/10/16/99/350101699.db2.gz MQIAEBGVYNLDCT-JGWOGQQGSA-N 0 0 228.244 0.169 10 0 BCAERN C[C@@H]1CC[C@H]([C@@H]2NC(=S)NC2=O)O1 ZINC000218274223 350087782 /nfs/dbraw/zinc/08/77/82/350087782.db2.gz PFQXOAVRRRPZRH-PBXRRBTRSA-N 0 0 200.263 0.338 10 0 BCAERN Cc1nc(NCCN2CCOCC2)ccc1N ZINC000036245061 180017972 /nfs/dbraw/zinc/01/79/72/180017972.db2.gz UTVCGXVVVAHCJK-UHFFFAOYSA-N 0 0 236.319 0.716 10 0 BCAERN COC(=O)[C@@H]1[C@@H](C)CN1C(=O)c1ccccn1 ZINC000218495123 350095149 /nfs/dbraw/zinc/09/51/49/350095149.db2.gz LIUPTKURISKVEK-WPRPVWTQSA-N 0 0 234.255 0.715 10 0 BCAERN Cc1nc([C@@H](C)N[C@H](C)C(N)=O)cs1 ZINC000036915621 180037134 /nfs/dbraw/zinc/03/71/34/180037134.db2.gz HZPXCTHOKLQQAY-PHDIDXHHSA-N 0 0 213.306 0.976 10 0 BCAERN Cc1nc([C@@H](C)N[C@@H](C)C(N)=O)cs1 ZINC000036915619 180038199 /nfs/dbraw/zinc/03/81/99/180038199.db2.gz HZPXCTHOKLQQAY-RITPCOANSA-N 0 0 213.306 0.976 10 0 BCAERN Cc1nc([C@@H]2CCCN2C[C@H](C)O)no1 ZINC000369206828 180045018 /nfs/dbraw/zinc/04/50/18/180045018.db2.gz WQQQOKUUQXYVOE-CBAPKCEASA-N 0 0 211.265 0.896 10 0 BCAERN Nc1ccc2n[nH]c(COCCO)c2n1 ZINC000089219630 191020333 /nfs/dbraw/zinc/02/03/33/191020333.db2.gz CMRYHJFJGVVFFD-UHFFFAOYSA-N 0 0 208.221 0.049 10 0 BCAERN Nc1ccc2c(c1)oc(=O)n2C1COC1 ZINC000725247330 538050842 /nfs/dbraw/zinc/05/08/42/538050842.db2.gz JMXTUMKJJUHCNK-UHFFFAOYSA-N 0 0 206.201 0.748 10 0 BCAERN CC[NH2+][C@@H](C(=O)[O-])[C@H](C)n1nccc1C ZINC000725256137 538055461 /nfs/dbraw/zinc/05/54/61/538055461.db2.gz VQAVVSXLUBUETJ-DTWKUNHWSA-N 0 0 211.265 0.815 10 0 BCAERN Cc1nc2cc3c(cc2[nH]1)nc(N)[nH]c3=O ZINC000053683194 180087513 /nfs/dbraw/zinc/08/75/13/180087513.db2.gz PLJNUNPYZVVIRA-UHFFFAOYSA-N 0 0 215.216 0.690 10 0 in-vivo BCAERN COc1ccc(OC)c(CS(N)(=O)=O)c1 ZINC000050350408 538055994 /nfs/dbraw/zinc/05/59/94/538055994.db2.gz WXNSGVVIZIJUMS-UHFFFAOYSA-N 0 0 231.273 0.492 10 0 BCAERN O=C1CCN(CC2CC2)C(=O)[C@@H]1Br ZINC000148894055 350153114 /nfs/dbraw/zinc/15/31/14/350153114.db2.gz QWRZGXURISREMP-MRVPVSSYSA-N 0 0 246.104 0.961 10 0 BCAERN O=C1CCN(CC2CC2)C(=O)[C@H]1Br ZINC000148894285 350153800 /nfs/dbraw/zinc/15/38/00/350153800.db2.gz QWRZGXURISREMP-QMMMGPOBSA-N 0 0 246.104 0.961 10 0 BCAERN Cc1ccnn1[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000725256653 538057431 /nfs/dbraw/zinc/05/74/31/538057431.db2.gz BMVFSBAPPXIRIP-SCZZXKLOSA-N 0 0 209.249 0.699 10 0 BCAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)NC1CC1 ZINC000081163529 180111514 /nfs/dbraw/zinc/11/15/14/180111514.db2.gz OIAYRSZRJDZDGM-VIFPVBQESA-N 0 0 235.291 0.883 10 0 BCAERN CCCCOCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000133502542 191040184 /nfs/dbraw/zinc/04/01/84/191040184.db2.gz BWQXQXCQMISDML-SNVBAGLBSA-N 0 0 242.319 0.446 10 0 BCAERN CN(CC(N)=O)c1ccnc(Cl)n1 ZINC000051849490 350161165 /nfs/dbraw/zinc/16/11/65/350161165.db2.gz GLPQFDQWYXHGSB-UHFFFAOYSA-N 0 0 200.629 0.052 10 0 BCAERN CCn1nc(C)cc1C(=O)NCC1CC(O)C1 ZINC000090124031 490353040 /nfs/dbraw/zinc/35/30/40/490353040.db2.gz OPSSONRXBVAMMI-UHFFFAOYSA-N 0 0 237.303 0.712 10 0 BCAERN Cn1cncc1CCCSC[C@H](O)CO ZINC000314141855 350167458 /nfs/dbraw/zinc/16/74/58/350167458.db2.gz GJSCIYCJOARIIC-SNVBAGLBSA-N 0 0 230.333 0.439 10 0 BCAERN CN1CCN(c2nc(CO)cs2)CC1 ZINC000034447504 350171392 /nfs/dbraw/zinc/17/13/92/350171392.db2.gz PUHARAVINOYNQB-UHFFFAOYSA-N 0 0 213.306 0.387 10 0 BCAERN Cc1ncc(C(=O)NC2CCCC2)c(=O)[nH]1 ZINC000073667311 180128151 /nfs/dbraw/zinc/12/81/51/180128151.db2.gz ITGJYCXYHCZHMF-UHFFFAOYSA-N 0 0 221.260 0.751 10 0 BCAERN Cc1ncc(OC2CC2)cc1S(N)(=O)=O ZINC000095726750 180170276 /nfs/dbraw/zinc/17/02/76/180170276.db2.gz PRTOLOJWZPMGPS-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN Cc1ncc(NS(=O)(=O)N(C)C)cn1 ZINC000306756934 180170940 /nfs/dbraw/zinc/17/09/40/180170940.db2.gz RWNYOVQXRCJIES-UHFFFAOYSA-N 0 0 216.266 0.003 10 0 BCAERN CCNc1cccnc1S(N)(=O)=O ZINC000221187874 350199394 /nfs/dbraw/zinc/19/93/94/350199394.db2.gz FBLGWYPOBTUQMN-UHFFFAOYSA-N 0 0 201.251 0.161 10 0 BCAERN Cc1ncc([C@@H]2NC(=O)[C@@H]3COCCN23)s1 ZINC000093883951 180173973 /nfs/dbraw/zinc/17/39/73/180173973.db2.gz WAQUPCREWDXTSG-IONNQARKSA-N 0 0 239.300 0.281 10 0 BCAERN CN(C)c1noc(CC(=O)c2ccnn2C)n1 ZINC000725257714 538068649 /nfs/dbraw/zinc/06/86/49/538068649.db2.gz VDCSSYGINPZLCP-UHFFFAOYSA-N 0 0 235.247 0.295 10 0 BCAERN Cc1nccc(CN[C@@H](C)C(=O)N2CCCC2)n1 ZINC000038037945 180191012 /nfs/dbraw/zinc/19/10/12/180191012.db2.gz MOEZLWTYEDBCDA-JTQLQIEISA-N 0 0 248.330 0.886 10 0 BCAERN Cc1nccc(C[NH2+]C[C@H](C)C(=O)[O-])n1 ZINC000038037912 180189484 /nfs/dbraw/zinc/18/94/84/180189484.db2.gz YXZSDPFSXRIOQK-ZETCQYMHSA-N 0 0 209.249 0.595 10 0 BCAERN CNC(=S)N[C@@H]1CC[N@@H+](C(C)C)C1 ZINC000066012402 350227387 /nfs/dbraw/zinc/22/73/87/350227387.db2.gz NBCDVFWWVLJFGL-MRVPVSSYSA-N 0 0 201.339 0.563 10 0 BCAERN Cc1ncccc1NS(=O)(=O)N(C)C ZINC000170270584 180225648 /nfs/dbraw/zinc/22/56/48/180225648.db2.gz AMFMAKAIMZDXIA-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN O=C([C@H]1CSC(=O)N1)N1CCSC1 ZINC000072973391 350232905 /nfs/dbraw/zinc/23/29/05/350232905.db2.gz YSYQNWKWYQGXOO-RXMQYKEDSA-N 0 0 218.303 0.344 10 0 BCAERN CC(=O)OCc1nc2ncc(C(C)=O)c(C)n2n1 ZINC000072417187 187442523 /nfs/dbraw/zinc/44/25/23/187442523.db2.gz OMPYLMXKKVQZSR-UHFFFAOYSA-N 0 0 248.242 0.698 10 0 BCAERN Cc1nccn1CC[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 ZINC000104217588 180256176 /nfs/dbraw/zinc/25/61/76/180256176.db2.gz ZQTKMNYLACAKCO-MWLCHTKSSA-N 0 0 237.303 0.844 10 0 BCAERN Cc1cc(C(=O)[O-])nc2c1cnn2C1C[NH2+]C1 ZINC000725258964 538077961 /nfs/dbraw/zinc/07/79/61/538077961.db2.gz KPQFZCDRHWOQOL-UHFFFAOYSA-N 0 0 232.243 0.582 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@H](CO)C1 ZINC000037657661 350283228 /nfs/dbraw/zinc/28/32/28/350283228.db2.gz GLGZUOSJZRZFLI-VIFPVBQESA-N 0 0 221.322 0.429 10 0 BCAERN CCOC(=O)[C@H]1CCNC[C@@H](F)C1=O ZINC000725261883 538086884 /nfs/dbraw/zinc/08/68/84/538086884.db2.gz LYGLTQCGKGAMKG-NKWVEPMBSA-N 0 0 203.213 0.066 10 0 BCAERN COC[C@H](O)CN(C)c1nc(C2CC2)ns1 ZINC000083671566 350285437 /nfs/dbraw/zinc/28/54/37/350285437.db2.gz WRZHYHFDAUYIDU-MRVPVSSYSA-N 0 0 243.332 0.859 10 0 BCAERN COC[C@@H](O)CN(C)c1nc(C2CC2)ns1 ZINC000083671564 350285654 /nfs/dbraw/zinc/28/56/54/350285654.db2.gz WRZHYHFDAUYIDU-QMMMGPOBSA-N 0 0 243.332 0.859 10 0 BCAERN CSc1cc(N)cc(S(N)(=O)=O)c1 ZINC000038063459 350300965 /nfs/dbraw/zinc/30/09/65/350300965.db2.gz SZGHVROTFYYAPQ-UHFFFAOYSA-N 0 0 218.303 0.638 10 0 BCAERN C[C@H](Cn1cc(Br)cn1)C(N)=O ZINC000038074847 350305191 /nfs/dbraw/zinc/30/51/91/350305191.db2.gz NAHNDNGHQIFNRQ-RXMQYKEDSA-N 0 0 232.081 0.767 10 0 BCAERN CC(C)(C)OC(=O)NCCC1(O)C[NH2+]C1 ZINC000212557477 538089518 /nfs/dbraw/zinc/08/95/18/538089518.db2.gz QSLCQVKAORZLBJ-UHFFFAOYSA-N 0 0 216.281 0.236 10 0 BCAERN CCOC(=O)[C@@H](C)n1cc(COC(N)=O)nn1 ZINC000725263047 538089621 /nfs/dbraw/zinc/08/96/21/538089621.db2.gz GIKADZYJOIMSGV-ZCFIWIBFSA-N 0 0 242.235 0.412 10 0 BCAERN Cc1ncoc1C(=O)N[C@H]1CCO[C@H]1C ZINC000336613419 180301659 /nfs/dbraw/zinc/30/16/59/180301659.db2.gz JCPLHIGIAAHBAL-YUMQZZPRSA-N 0 0 210.233 0.890 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCCNC2=O)n1 ZINC000069334854 350356417 /nfs/dbraw/zinc/35/64/17/350356417.db2.gz VLWCWTCKFKKBOK-SECBINFHSA-N 0 0 233.271 0.398 10 0 BCAERN CC[C@]1(C)[C@@H]2OC(=O)[C@H]3[C@@H](O)[C@@H](O)CC[C@@]231 ZINC000039098691 350331182 /nfs/dbraw/zinc/33/11/82/350331182.db2.gz PNJRAYMMEKSTAW-JEGYZRGHSA-N 0 0 226.272 0.460 10 0 BCAERN COC(=O)[C@@H](O)C(F)(F)Br ZINC000225654694 350369069 /nfs/dbraw/zinc/36/90/69/350369069.db2.gz FMIWNZMCBMCTBQ-UWTATZPHSA-N 0 0 218.981 0.508 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)NCc1nc[nH]n1 ZINC000037921096 180333651 /nfs/dbraw/zinc/33/36/51/180333651.db2.gz NQVDFEFMVOTDCV-UHFFFAOYSA-N 0 0 234.263 0.085 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)c1c(N)cnn1C ZINC000002537244 180344178 /nfs/dbraw/zinc/34/41/78/180344178.db2.gz IMSXKZVKDPLLTD-UHFFFAOYSA-N 0 0 248.290 0.605 10 0 BCAERN Cc1nn(C)c(N2CCOC(C)(C)C2)c1N ZINC000036232012 180357474 /nfs/dbraw/zinc/35/74/74/180357474.db2.gz HVVSVPMEXFGJOQ-UHFFFAOYSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(NCC(=O)NC(C)C)c1N ZINC000036781678 180358263 /nfs/dbraw/zinc/35/82/63/180358263.db2.gz RFHLJRVXCUQMKT-UHFFFAOYSA-N 0 0 225.296 0.247 10 0 BCAERN CNC(=O)N1CCC(C)(C(N)=S)CC1 ZINC000226323145 350418096 /nfs/dbraw/zinc/41/80/96/350418096.db2.gz ULTAKDMTQHOXQY-UHFFFAOYSA-N 0 0 215.322 0.714 10 0 BCAERN Cc1nn(C)c(C)c1C[NH2+]C(C)(C)C(N)=O ZINC000040674328 180340766 /nfs/dbraw/zinc/34/07/66/180340766.db2.gz WTKBKEZSWDTTES-UHFFFAOYSA-N 0 0 224.308 0.390 10 0 BCAERN Cc1nn(C)c(Sc2nc[nH]n2)c1N ZINC000036749618 180362065 /nfs/dbraw/zinc/36/20/65/180362065.db2.gz NFSNLMUBNGGCBC-UHFFFAOYSA-N 0 0 210.266 0.580 10 0 BCAERN Cc1nn(C)cc1-c1ccnc(NCCO)n1 ZINC000048327100 180365490 /nfs/dbraw/zinc/36/54/90/180365490.db2.gz JBIYIKSAMXQHDW-UHFFFAOYSA-N 0 0 233.275 0.590 10 0 BCAERN Cc1nn(C)cc1C(=O)N1CCCC[C@H]1CO ZINC000228840654 180367785 /nfs/dbraw/zinc/36/77/85/180367785.db2.gz JKAUIZXIZRLCHW-JTQLQIEISA-N 0 0 237.303 0.716 10 0 BCAERN Cc1nn(C)cc1C(=O)NCC1(C)COC1 ZINC000113056365 180368212 /nfs/dbraw/zinc/36/82/12/180368212.db2.gz VNNIIKYCMOODBM-UHFFFAOYSA-N 0 0 223.276 0.495 10 0 BCAERN CC[C@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000127497846 490547994 /nfs/dbraw/zinc/54/79/94/490547994.db2.gz WZTVSXDRUPVHAI-GZMMTYOYSA-N 0 0 228.292 0.498 10 0 BCAERN Cc1nn(C)cc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000231564362 180369535 /nfs/dbraw/zinc/36/95/35/180369535.db2.gz ROOBOHKWFNKJEK-KOLCDFICSA-N 0 0 237.303 0.619 10 0 BCAERN Cc1nn(C)c(Sc2nncn2C)c1N ZINC000036749636 180361109 /nfs/dbraw/zinc/36/11/09/180361109.db2.gz MSMMUPFCYGAGHZ-UHFFFAOYSA-N 0 0 224.293 0.590 10 0 BCAERN Cc1nn(CC(=O)N[C@H]2C[C@@H]2C)c(C)c1N ZINC000052268254 180384534 /nfs/dbraw/zinc/38/45/34/180384534.db2.gz WOMUJXXLANLGHG-RCOVLWMOSA-N 0 0 222.292 0.607 10 0 BCAERN CCOC(=O)c1nn(C)c(N)c1-c1ncccn1 ZINC000725265391 538093200 /nfs/dbraw/zinc/09/32/00/538093200.db2.gz UXJJVFSBLLZTIC-UHFFFAOYSA-N 0 0 247.258 0.636 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCC[C@@H]2O)[C@@H]1C(=O)[O-] ZINC000227142451 350483993 /nfs/dbraw/zinc/48/39/93/350483993.db2.gz DOUBSJRRINNAMS-IMSYWVGJSA-N 0 0 213.277 0.695 10 0 BCAERN Cc1[n-]n2c(nc3ccccc3c2=O)c1C[NH3+] ZINC000100644539 180393583 /nfs/dbraw/zinc/39/35/83/180393583.db2.gz IISVDZJPHFTTMA-UHFFFAOYSA-N 0 0 228.255 0.943 10 0 BCAERN Cc1nnc(-c2nonc2N)n1C(C)C ZINC000055163694 180396500 /nfs/dbraw/zinc/39/65/00/180396500.db2.gz FJMMASKGJDCVSH-UHFFFAOYSA-N 0 0 208.225 0.800 10 0 BCAERN Cc1nn(CC[C@@H]([NH3+])C(=O)[O-])c(C)c1C ZINC000062536552 180389448 /nfs/dbraw/zinc/38/94/48/180389448.db2.gz RWYAVGZSRUKWJV-SECBINFHSA-N 0 0 211.265 0.610 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)S1 ZINC000228221182 350533427 /nfs/dbraw/zinc/53/34/27/350533427.db2.gz RXDPQLTURJRHCZ-HLTSFMKQSA-N 0 0 242.344 0.475 10 0 BCAERN NC(=S)N1CCC(F)(F)[C@H](CO)C1 ZINC000403261697 350534603 /nfs/dbraw/zinc/53/46/03/350534603.db2.gz XTVJTKFMPJATSQ-YFKPBYRVSA-N 0 0 210.249 0.180 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1C[C@@]12CCOC2 ZINC000725266553 538095403 /nfs/dbraw/zinc/09/54/03/538095403.db2.gz NODGXNLRTQCVDS-RDDDGLTNSA-N 0 0 237.259 0.875 10 0 BCAERN Cc1nc(C)c(C2N=NC(=S)N2N)o1 ZINC000159479824 350568911 /nfs/dbraw/zinc/56/89/11/350568911.db2.gz SDYVWMBEPREHCN-UHFFFAOYSA-N 0 0 211.250 0.552 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccn(CC)n1 ZINC000725266579 538095551 /nfs/dbraw/zinc/09/55/51/538095551.db2.gz RBKIWZSQEMNGDS-UHFFFAOYSA-N 0 0 235.247 0.865 10 0 BCAERN CCc1nccn1[C@@H](C)[C@H](N)C(=O)OC ZINC000710776762 538095902 /nfs/dbraw/zinc/09/59/02/538095902.db2.gz YNBLAKSDWSXXSB-CBAPKCEASA-N 0 0 211.265 0.507 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnn(CC)c1 ZINC000725266559 538096051 /nfs/dbraw/zinc/09/60/51/538096051.db2.gz OFTOKURJYOIOFA-UHFFFAOYSA-N 0 0 235.247 0.865 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H](C)n1cccn1 ZINC000725266609 538096132 /nfs/dbraw/zinc/09/61/32/538096132.db2.gz UXEHWRGTRLNCEL-SSDOTTSWSA-N 0 0 235.247 0.787 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(c2nc(N)ns2)C1 ZINC000159488390 350628634 /nfs/dbraw/zinc/62/86/34/350628634.db2.gz LPPMAKAYPCBNOO-PHDIDXHHSA-N 0 0 214.294 0.327 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccnn2)CC1 ZINC000616596171 350631563 /nfs/dbraw/zinc/63/15/63/350631563.db2.gz ZINBRBICIIJWJG-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN OCCN1CCOCC[C@H]1c1ccncn1 ZINC000616597039 350635760 /nfs/dbraw/zinc/63/57/60/350635760.db2.gz FTQWIPZJIAASGS-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN CCNC(=S)NCc1noc(C)n1 ZINC000231793300 350636425 /nfs/dbraw/zinc/63/64/25/350636425.db2.gz BVHLOHGGYBNCBE-UHFFFAOYSA-N 0 0 200.267 0.362 10 0 BCAERN OCCN1CCCO[C@@H](c2cnoc2)C1 ZINC000616597847 350652992 /nfs/dbraw/zinc/65/29/92/350652992.db2.gz GQNFMFKIXJWQAL-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN Nc1ncccc1[C@H]1CCOCCN1CCO ZINC000616598188 350657123 /nfs/dbraw/zinc/65/71/23/350657123.db2.gz IADBWALGYZULKQ-LLVKDONJSA-N 0 0 237.303 0.420 10 0 BCAERN Cc1noc(CNc2nccn(C)c2=O)n1 ZINC000061750989 180490016 /nfs/dbraw/zinc/49/00/16/180490016.db2.gz CSDJUIDTNAJECK-UHFFFAOYSA-N 0 0 221.220 0.084 10 0 BCAERN c1nc2n(n1)C[C@@H]([NH2+]Cc1cn[nH]c1)CC2 ZINC000309539774 350710679 /nfs/dbraw/zinc/71/06/79/350710679.db2.gz GDVJCHSTDBICPY-VIFPVBQESA-N 0 0 218.264 0.106 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](O)[C@H]1C ZINC000384963684 350683184 /nfs/dbraw/zinc/68/31/84/350683184.db2.gz HQKRNGTYBBVJJJ-ZNSHCXBVSA-N 0 0 227.304 0.783 10 0 BCAERN Cc1noc(CNC(=O)c2c(C)n[nH]c2C)n1 ZINC000038035218 180487962 /nfs/dbraw/zinc/48/79/62/180487962.db2.gz PKYWLTQIPREPCK-UHFFFAOYSA-N 0 0 235.247 0.648 10 0 BCAERN Cc1noc(CNC(=O)c2ccc(N)cc2)n1 ZINC000038034997 180488132 /nfs/dbraw/zinc/48/81/32/180488132.db2.gz ZTNRBEIOLZNRES-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ccnnc1 ZINC000616598976 350697833 /nfs/dbraw/zinc/69/78/33/350697833.db2.gz GAJQJLWHSUUGLQ-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616599110 350716202 /nfs/dbraw/zinc/71/62/02/350716202.db2.gz ONVHLHBBFRZMTN-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ccncn1 ZINC000616599580 350752520 /nfs/dbraw/zinc/75/25/20/350752520.db2.gz LXVJSDSKZUFGMZ-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN COC(=O)CC(=O)CCCNC(C)=O ZINC000238318765 350764716 /nfs/dbraw/zinc/76/47/16/350764716.db2.gz ARLBVACUQUQUNC-UHFFFAOYSA-N 0 0 201.222 0.035 10 0 BCAERN O=S(=O)(c1ncc[n-]1)N1C[C@H]2CCC[C@H]21 ZINC000632107317 350813909 /nfs/dbraw/zinc/81/39/09/350813909.db2.gz UVSZCCVIRLNECP-HTQZYQBOSA-N 0 0 227.289 0.583 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccccc2CCO)C1 ZINC000616602935 350789384 /nfs/dbraw/zinc/78/93/84/350789384.db2.gz NXNIRVPEKQUFNX-LBPRGKRZSA-N 0 0 249.314 0.246 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCNC[C@@H]1F ZINC000616605106 350794165 /nfs/dbraw/zinc/79/41/65/350794165.db2.gz SFLSAAAIGAPJKG-SNVBAGLBSA-N 0 0 244.291 0.576 10 0 BCAERN NC(=O)N1CC[C@H](c2cccc(N)n2)C1 ZINC000616610706 350806400 /nfs/dbraw/zinc/80/64/00/350806400.db2.gz AZDYCSFAWQEEEH-ZETCQYMHSA-N 0 0 206.249 0.532 10 0 BCAERN CCOC(=O)N1CC[C@H](c2cn[nH]n2)C1 ZINC000616610729 350806450 /nfs/dbraw/zinc/80/64/50/350806450.db2.gz VQZFHKHZQPRQLH-ZETCQYMHSA-N 0 0 210.237 0.751 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ncco2)C1 ZINC000616610770 350806838 /nfs/dbraw/zinc/80/68/38/350806838.db2.gz CYBAFTFZIIGPIK-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cccnc1N ZINC000616609875 350807909 /nfs/dbraw/zinc/80/79/09/350807909.db2.gz IRLRDEZXHVBXIS-VIFPVBQESA-N 0 0 241.316 0.760 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccnnc2)C1 ZINC000616611546 350809096 /nfs/dbraw/zinc/80/90/96/350809096.db2.gz GUUBEVXMLFKREE-SECBINFHSA-N 0 0 227.289 0.226 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000306677286 350830975 /nfs/dbraw/zinc/83/09/75/350830975.db2.gz YKDSRUPGZNCXGN-XHNCKOQMSA-N 0 0 201.266 0.551 10 0 BCAERN O=S1(=O)CC[C@H]([C@@H](O)c2cscn2)C1 ZINC000306682651 350838616 /nfs/dbraw/zinc/83/86/16/350838616.db2.gz SABIBAQIYHVFIL-POYBYMJQSA-N 0 0 233.314 0.611 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccon1 ZINC000616615428 350846698 /nfs/dbraw/zinc/84/66/98/350846698.db2.gz OHWWBJAZRSSSPT-MRVPVSSYSA-N 0 0 231.277 0.405 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cc[nH]n1 ZINC000616616335 350854970 /nfs/dbraw/zinc/85/49/70/350854970.db2.gz RYSDAMRUGRVFNF-QMMMGPOBSA-N 0 0 230.293 0.140 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1cn[nH]n1 ZINC000616616507 350855859 /nfs/dbraw/zinc/85/58/59/350855859.db2.gz WOJARQOLWKRNGB-QMMMGPOBSA-N 0 0 230.293 0.291 10 0 BCAERN CC[C@H](C)C(=O)NC1=NC(=O)CS1 ZINC000306729670 350898451 /nfs/dbraw/zinc/89/84/51/350898451.db2.gz ORRMVYDQOZOWKK-YFKPBYRVSA-N 0 0 200.263 0.778 10 0 BCAERN C[C@@H]1C[N@@H+]([C@H]2CC[C@H]2C(=O)[O-])CCN1C ZINC000251630555 350899905 /nfs/dbraw/zinc/89/99/05/350899905.db2.gz FJSGGPQYSLACMQ-BBBLOLIVSA-N 0 0 212.293 0.486 10 0 BCAERN Cn1ncc(C(=O)[C@H]2CSCCO2)n1 ZINC000306734573 350905021 /nfs/dbraw/zinc/90/50/21/350905021.db2.gz UWDFYTDJMMVAGB-SSDOTTSWSA-N 0 0 213.262 0.130 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCO[C@H](C)C1 ZINC000252205059 350910490 /nfs/dbraw/zinc/91/04/90/350910490.db2.gz WZZOAAAKBWBLHV-IWSPIJDZSA-N 0 0 201.266 0.959 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cnno2)C1 ZINC000616619194 350926818 /nfs/dbraw/zinc/92/68/18/350926818.db2.gz CIXFUBXXIZTGKW-SSDOTTSWSA-N 0 0 231.277 0.209 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cccnn2)C1 ZINC000616619237 350926915 /nfs/dbraw/zinc/92/69/15/350926915.db2.gz DDZHWJOCEFWBCE-SECBINFHSA-N 0 0 241.316 0.616 10 0 BCAERN C[C@@H]1C[C@H]1Nc1ncncc1C(N)=S ZINC000306725957 350896962 /nfs/dbraw/zinc/89/69/62/350896962.db2.gz LJIDWSANRVDDHD-IYSWYEEDSA-N 0 0 208.290 0.931 10 0 BCAERN O=c1[nH]cc(CN2C(=O)c3ccccc3C2=O)[nH]1 ZINC000306750827 350959857 /nfs/dbraw/zinc/95/98/57/350959857.db2.gz NAZAZZMOCLLDQG-UHFFFAOYSA-N 0 0 243.222 0.499 10 0 BCAERN O=S(=O)(NC1CCC1)c1cnc(Cl)nc1 ZINC000052210682 350968127 /nfs/dbraw/zinc/96/81/27/350968127.db2.gz FCMDKTCRGIVAPH-UHFFFAOYSA-N 0 0 247.707 0.961 10 0 BCAERN O=S(=O)(NC1CCC1)c1cn[nH]c1 ZINC000052213748 350968826 /nfs/dbraw/zinc/96/88/26/350968826.db2.gz PLMQVLMCEWEYGJ-UHFFFAOYSA-N 0 0 201.251 0.241 10 0 BCAERN C[C@H]1NCC(=O)N1[C@@H]1CCS[C@H]1C ZINC000306762205 350988350 /nfs/dbraw/zinc/98/83/50/350988350.db2.gz DKAHFOPACGQIMU-BIIVOSGPSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@@H]1CCS[C@H]1C ZINC000306762208 350988478 /nfs/dbraw/zinc/98/84/78/350988478.db2.gz DKAHFOPACGQIMU-XLPZGREQSA-N 0 0 200.307 0.658 10 0 BCAERN Nc1ncccc1[C@@H]1CCC[N@H+](CCO)C1 ZINC000616621195 350989004 /nfs/dbraw/zinc/98/90/04/350989004.db2.gz PYLVSJRPOGMTQV-SNVBAGLBSA-N 0 0 221.304 0.836 10 0 BCAERN C[S@@](=O)CCC(=O)Nc1cn[nH]c1 ZINC000159829914 351009619 /nfs/dbraw/zinc/00/96/19/351009619.db2.gz LTSLWVFLZUSZBH-ZDUSSCGKSA-N 0 0 201.251 0.117 10 0 BCAERN Nc1ncc([C@H](O)c2ccncn2)s1 ZINC000159828323 351009626 /nfs/dbraw/zinc/00/96/26/351009626.db2.gz QZEQFNNSUNKUTJ-SSDOTTSWSA-N 0 0 208.246 0.597 10 0 BCAERN Cn1cc([C@@H](O)c2cnc(N)s2)cn1 ZINC000159808962 351003669 /nfs/dbraw/zinc/00/36/69/351003669.db2.gz WTPYZUGFGLNOEW-SSDOTTSWSA-N 0 0 210.262 0.541 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCCCC[C@@H]1O ZINC000159803025 351003674 /nfs/dbraw/zinc/00/36/74/351003674.db2.gz DVTHXFYITMPIRT-IUCAKERBSA-N 0 0 221.322 0.619 10 0 BCAERN Nc1ncc([C@H](O)[C@@H]2CCOC2)s1 ZINC000159816912 351005983 /nfs/dbraw/zinc/00/59/83/351005983.db2.gz NTBJKNVWRCXMCA-IYSWYEEDSA-N 0 0 200.263 0.795 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cncnc2)C1 ZINC000616620652 350944963 /nfs/dbraw/zinc/94/49/63/350944963.db2.gz RMYCLFAKIOLUNU-SECBINFHSA-N 0 0 241.316 0.616 10 0 BCAERN NC(=O)N1CCC(c2cncnc2)CC1 ZINC000616620709 350945109 /nfs/dbraw/zinc/94/51/09/350945109.db2.gz RIAXEKOOWGVEQI-UHFFFAOYSA-N 0 0 206.249 0.735 10 0 BCAERN CS(=O)(=O)N1CCC(c2cccnn2)CC1 ZINC000616620817 350945304 /nfs/dbraw/zinc/94/53/04/350945304.db2.gz SVMVZQMVLOFXDT-UHFFFAOYSA-N 0 0 241.316 0.616 10 0 BCAERN NC(=O)N1CCC[C@@H](c2cccnc2N)C1 ZINC000616620982 350948986 /nfs/dbraw/zinc/94/89/86/350948986.db2.gz XQGAHUDNTRXHFO-MRVPVSSYSA-N 0 0 220.276 0.922 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](OC(F)(F)F)C1 ZINC000616620966 350949062 /nfs/dbraw/zinc/94/90/62/350949062.db2.gz XLDUYGGHKVMMCU-ZCFIWIBFSA-N 0 0 247.238 0.947 10 0 BCAERN Nc1ccc(=O)n(Cc2cncs2)c1 ZINC000159617117 350952983 /nfs/dbraw/zinc/95/29/83/350952983.db2.gz BSLKWJTXYJHRCX-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN CC(CO)(CO)Nc1ccncc1Cl ZINC000129270222 351022503 /nfs/dbraw/zinc/02/25/03/351022503.db2.gz PYZNHBOKNNAGNL-UHFFFAOYSA-N 0 0 216.668 0.890 10 0 BCAERN CC(CO)(CO)Nc1nc(Cl)ncc1F ZINC000129286498 351026120 /nfs/dbraw/zinc/02/61/20/351026120.db2.gz BLIFDLHDTBLFAZ-UHFFFAOYSA-N 0 0 235.646 0.424 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CC[C@@H](O)C1(C)C ZINC000306784110 351035470 /nfs/dbraw/zinc/03/54/70/351035470.db2.gz LUDMLMUBPKQAAT-JGVFFNPUSA-N 0 0 201.266 0.695 10 0 BCAERN Cc1nnc(Sc2nn(C)cc2N)o1 ZINC000231666623 351052853 /nfs/dbraw/zinc/05/28/53/351052853.db2.gz ZQQXCGRCTXUXNX-UHFFFAOYSA-N 0 0 211.250 0.845 10 0 BCAERN COC(=O)[C@H]1CCCCN1[S@@](C)=O ZINC000306808708 351060281 /nfs/dbraw/zinc/06/02/81/351060281.db2.gz PWSRMQPYRPHMMN-FUXBKTLASA-N 0 0 205.279 0.307 10 0 BCAERN Cn1cc(C(=O)CC2CCOCC2)nn1 ZINC000306808050 351060606 /nfs/dbraw/zinc/06/06/06/351060606.db2.gz NZSNBNGMJTZZAL-UHFFFAOYSA-N 0 0 209.249 0.815 10 0 BCAERN Cc1cncc(C(=O)c2ncnn2C)c1 ZINC000306809293 351062290 /nfs/dbraw/zinc/06/22/90/351062290.db2.gz RMVLWEKLYIXZHQ-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN C[C@H](O)C[C@@H]1CCCCN1[S@@](C)=O ZINC000306810319 351064211 /nfs/dbraw/zinc/06/42/11/351064211.db2.gz UHPQLOVUTDQPFO-MWODSPESSA-N 0 0 205.323 0.905 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](O)C(C)(C)C1 ZINC000306810186 351064388 /nfs/dbraw/zinc/06/43/88/351064388.db2.gz TUHYFDPBZOTJPF-RKDXNWHRSA-N 0 0 215.293 0.942 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2ncco2)C1 ZINC000616629739 351100827 /nfs/dbraw/zinc/10/08/27/351100827.db2.gz JJUXEGPCOBDQML-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN NC(=O)N1CCC[C@@H](c2nnc[nH]2)CC1 ZINC000616630296 351102457 /nfs/dbraw/zinc/10/24/57/351102457.db2.gz UTHMOTSQDGGNGW-SSDOTTSWSA-N 0 0 209.253 0.453 10 0 BCAERN COC(=O)N1CCCC[C@H](C(N)=O)C1 ZINC000616630323 351102734 /nfs/dbraw/zinc/10/27/34/351102734.db2.gz VGFSFBFQZLMLDQ-ZETCQYMHSA-N 0 0 200.238 0.340 10 0 BCAERN CSCc1nc2c(cnn2C)c(N)n1 ZINC000063083978 351106212 /nfs/dbraw/zinc/10/62/12/351106212.db2.gz SXVACXPNEJNJAG-UHFFFAOYSA-N 0 0 209.278 0.809 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cn[nH]n2)CC1 ZINC000616627216 351107747 /nfs/dbraw/zinc/10/77/47/351107747.db2.gz GJUKGERADVYPJB-MRVPVSSYSA-N 0 0 244.320 0.334 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccon2)C1 ZINC000616631850 351108897 /nfs/dbraw/zinc/10/88/97/351108897.db2.gz GZMUJAQEMJGTFR-QMMMGPOBSA-N 0 0 211.221 0.387 10 0 BCAERN COC(=O)N1CCN[C@H](c2cc[nH]n2)C1 ZINC000616631981 351110368 /nfs/dbraw/zinc/11/03/68/351110368.db2.gz KSKQFRUUKPKHDQ-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ccon2)C1 ZINC000616633294 351114792 /nfs/dbraw/zinc/11/47/92/351114792.db2.gz OSQRDFREXQTKLM-SECBINFHSA-N 0 0 225.248 0.777 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cnoc2)C1 ZINC000616633382 351115401 /nfs/dbraw/zinc/11/54/01/351115401.db2.gz SSIXABIUTPBFGJ-MRVPVSSYSA-N 0 0 211.221 0.387 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cocn2)C1 ZINC000616633387 351115484 /nfs/dbraw/zinc/11/54/84/351115484.db2.gz TVLDBWRRDGWLOT-SSDOTTSWSA-N 0 0 211.221 0.387 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cn[nH]c1 ZINC000616634130 351116320 /nfs/dbraw/zinc/11/63/20/351116320.db2.gz SGFARGMDAHJHDK-MRVPVSSYSA-N 0 0 215.278 0.506 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cnoc1 ZINC000616634155 351117064 /nfs/dbraw/zinc/11/70/64/351117064.db2.gz SZFMLOAXURSWKD-MRVPVSSYSA-N 0 0 216.262 0.771 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccc(CCO)c2)C1 ZINC000616634892 351117992 /nfs/dbraw/zinc/11/79/92/351117992.db2.gz BVORGQOVBBDTSK-AWEZNQCLSA-N 0 0 248.326 0.714 10 0 BCAERN O=C([O-])N1CC[NH2+]C[C@H]1c1cccc(CO)c1 ZINC000616635105 351118696 /nfs/dbraw/zinc/11/86/96/351118696.db2.gz AICMMJNFYRCHBU-NSHDSACASA-N 0 0 236.271 0.803 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1C(F)F ZINC000616635184 351118713 /nfs/dbraw/zinc/11/87/13/351118713.db2.gz DHMJYMIPTXRAML-LURJTMIESA-N 0 0 208.208 0.682 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCN[C@H](F)C1 ZINC000616635039 351118725 /nfs/dbraw/zinc/11/87/25/351118725.db2.gz JCRBKGULSOXRKV-JTQLQIEISA-N 0 0 244.291 0.576 10 0 BCAERN COc1ccccc1[C@@H]1CN(C(N)=O)CCN1 ZINC000616635075 351118752 /nfs/dbraw/zinc/11/87/52/351118752.db2.gz KZWZBYUTWXLALU-JTQLQIEISA-N 0 0 235.287 0.720 10 0 BCAERN CC(C)(C)OC(=O)N[C@](C)([NH3+])C(=O)[O-] ZINC000079508530 351067943 /nfs/dbraw/zinc/06/79/43/351067943.db2.gz MQQPIYCLBWONEV-QMMMGPOBSA-N 0 0 204.226 0.271 10 0 BCAERN CC(CO)(CO)NC(=O)OCc1ccccc1 ZINC000129320244 351124006 /nfs/dbraw/zinc/12/40/06/351124006.db2.gz QTCPHPRUGRMLCV-UHFFFAOYSA-N 0 0 239.271 0.656 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)c1cn(C)nn1 ZINC000306811245 351078720 /nfs/dbraw/zinc/07/87/20/351078720.db2.gz WLTBBTXLNJWIIQ-CBAPKCEASA-N 0 0 209.249 0.813 10 0 BCAERN CC[C@@H](O)CNc1cc(=O)c(Cl)nn1C ZINC000306814281 351083716 /nfs/dbraw/zinc/08/37/16/351083716.db2.gz CNARVVSCTDDCAI-ZCFIWIBFSA-N 0 0 231.683 0.617 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cc[nH]n1 ZINC000616636272 351124760 /nfs/dbraw/zinc/12/47/60/351124760.db2.gz UPTACDIVVVMLOQ-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN CC(C)[C@](C)(NC1=NCCS1)C(N)=O ZINC000306820377 351086769 /nfs/dbraw/zinc/08/67/69/351086769.db2.gz JBFQLPXSBWELBU-VIFPVBQESA-N 0 0 215.322 0.579 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1ccno1 ZINC000616625847 351087053 /nfs/dbraw/zinc/08/70/53/351087053.db2.gz ZZTYMVMNHMCXHF-MRVPVSSYSA-N 0 0 245.304 0.795 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1conn1 ZINC000616623101 351088732 /nfs/dbraw/zinc/08/87/32/351088732.db2.gz JMCQZKWLKKNIKH-QMMMGPOBSA-N 0 0 246.292 0.190 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cn[nH]c1 ZINC000616623409 351089379 /nfs/dbraw/zinc/08/93/79/351089379.db2.gz LEDCOOCUOQFPNT-VIFPVBQESA-N 0 0 244.320 0.530 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cnno1 ZINC000616624341 351091737 /nfs/dbraw/zinc/09/17/37/351091737.db2.gz DRVRPNYTAKGADH-MRVPVSSYSA-N 0 0 245.304 0.946 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cn[nH]c1 ZINC000616624920 351092566 /nfs/dbraw/zinc/09/25/66/351092566.db2.gz LEDCOOCUOQFPNT-SECBINFHSA-N 0 0 244.320 0.530 10 0 BCAERN OCCN1CCCCC[C@H]1c1conn1 ZINC000616625742 351094845 /nfs/dbraw/zinc/09/48/45/351094845.db2.gz VKRGDCBHGXAWKJ-JTQLQIEISA-N 0 0 211.265 0.979 10 0 BCAERN CC(=O)N1CCCC[C@H](c2nnc[nH]2)C1 ZINC000616627486 351096020 /nfs/dbraw/zinc/09/60/20/351096020.db2.gz HTXQRDGQDCWBRE-VIFPVBQESA-N 0 0 208.265 0.921 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2ncc[nH]2)C1 ZINC000616628603 351098418 /nfs/dbraw/zinc/09/84/18/351098418.db2.gz FHLVQYQHZZKRHQ-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](C(F)(F)F)C1 ZINC000616628677 351098597 /nfs/dbraw/zinc/09/85/97/351098597.db2.gz GEBMFNUXYOTVSS-LURJTMIESA-N 0 0 246.254 0.854 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](C(F)F)CC1 ZINC000616629226 351100116 /nfs/dbraw/zinc/10/01/16/351100116.db2.gz RPADUEYCXXZYBB-ZCFIWIBFSA-N 0 0 228.264 0.557 10 0 BCAERN OCCN1CCOC[C@H]1c1cccc(CO)c1 ZINC000616639936 351146244 /nfs/dbraw/zinc/14/62/44/351146244.db2.gz AJUGHYMLWHJZRN-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cnco2)C1 ZINC000616654996 351192160 /nfs/dbraw/zinc/19/21/60/351192160.db2.gz QDJUGSKYPIPRRX-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN O=S1(=O)CC(Nc2nccs2)C1 ZINC000306838306 351148419 /nfs/dbraw/zinc/14/84/19/351148419.db2.gz XCVBRHVILOOBJU-UHFFFAOYSA-N 0 0 204.276 0.352 10 0 BCAERN NS(=O)(=O)c1ccccc1-c1cnco1 ZINC000034078979 351149534 /nfs/dbraw/zinc/14/95/34/351149534.db2.gz QVFXEFVQNJHUSO-UHFFFAOYSA-N 0 0 224.241 0.989 10 0 BCAERN NC(=O)c1ccccc1[C@@H]1COCCN1C(N)=O ZINC000616642040 351153018 /nfs/dbraw/zinc/15/30/18/351153018.db2.gz CCHQQQAXXPZUCW-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN CC(C)(C)[C@H]1COCCN1S(C)(=O)=O ZINC000616642351 351153283 /nfs/dbraw/zinc/15/32/83/351153283.db2.gz YWMLUXLDBKXGHH-MRVPVSSYSA-N 0 0 221.322 0.693 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1ncco1 ZINC000616642209 351153946 /nfs/dbraw/zinc/15/39/46/351153946.db2.gz TZXVVSKJTHRRKW-SSDOTTSWSA-N 0 0 232.261 0.008 10 0 BCAERN COC(=O)N1CCO[C@H](n2ccnc2)C1 ZINC000616643097 351155439 /nfs/dbraw/zinc/15/54/39/351155439.db2.gz BBXIGZPXJPMVJI-QMMMGPOBSA-N 0 0 211.221 0.480 10 0 BCAERN COC(=O)N1CCO[C@H](c2c[nH]cn2)C1 ZINC000616643092 351155557 /nfs/dbraw/zinc/15/55/57/351155557.db2.gz ANCXAOAUMNXDQA-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN CNC(=S)N[C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000306844832 351158360 /nfs/dbraw/zinc/15/83/60/351158360.db2.gz HTYNFAANIVLMNT-RNJXMRFFSA-N 0 0 200.307 0.648 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccc(N)c2)C1 ZINC000616644114 351161504 /nfs/dbraw/zinc/16/15/04/351161504.db2.gz OMSNCJRMADMANI-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN CC(C)N1CCCOC[C@@H]1c1nc[nH]n1 ZINC000616647319 351164957 /nfs/dbraw/zinc/16/49/57/351164957.db2.gz XWBRTKGPCTZIMO-SECBINFHSA-N 0 0 210.281 0.977 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@H]1c1cc[nH]n1 ZINC000616647142 351165013 /nfs/dbraw/zinc/16/50/13/351165013.db2.gz ARPYWAOQEGDAFX-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN OCCN1CCCOC[C@H]1c1cc[nH]n1 ZINC000616645368 351167524 /nfs/dbraw/zinc/16/75/24/351167524.db2.gz NABSQWKMIRQJCP-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccnnc2)C1 ZINC000616645257 351167608 /nfs/dbraw/zinc/16/76/08/351167608.db2.gz ATWWHHNBHMKOAL-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN NC(=O)c1ccccc1[C@H]1CN(C(N)=O)CCO1 ZINC000616645630 351168437 /nfs/dbraw/zinc/16/84/37/351168437.db2.gz KSUNWDVELJVGMI-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN CC(=O)N[C@@H]1CN(C(C)(C)C)CCO1 ZINC000616645612 351168946 /nfs/dbraw/zinc/16/89/46/351168946.db2.gz FRDOKGSERBINRG-VIFPVBQESA-N 0 0 200.282 0.579 10 0 BCAERN CCOC(=O)[C@H]1COCCCN1C(C)=O ZINC000616646631 351171236 /nfs/dbraw/zinc/17/12/36/351171236.db2.gz SDAHTXDOCQMHNB-SECBINFHSA-N 0 0 215.249 0.187 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1C(C)=O ZINC000616646537 351171346 /nfs/dbraw/zinc/17/13/46/351171346.db2.gz HNAOEWMOVNNCEY-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN CC(C)[N@@H+]1CCCOC[C@H]1c1nnn[n-]1 ZINC000616646466 351171734 /nfs/dbraw/zinc/17/17/34/351171734.db2.gz XCFYHCYCVACPGP-QMMMGPOBSA-N 0 0 211.269 0.372 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1cnno1 ZINC000616646756 351172052 /nfs/dbraw/zinc/17/20/52/351172052.db2.gz JLXJOCISDBHDFG-SSDOTTSWSA-N 0 0 227.220 0.599 10 0 BCAERN COC(=O)N1CCCO[C@H](c2cn[nH]c2)C1 ZINC000616651010 351180807 /nfs/dbraw/zinc/18/08/07/351180807.db2.gz KLIJIWSRVBHTDU-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCCO[C@@H](n2ccnc2)C1 ZINC000616651601 351182487 /nfs/dbraw/zinc/18/24/87/351182487.db2.gz HNCMDAMTSCQXSX-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccon2)C1 ZINC000616650565 351184490 /nfs/dbraw/zinc/18/44/90/351184490.db2.gz HCHIDOLEANZRGN-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cocn2)C1 ZINC000616650686 351185343 /nfs/dbraw/zinc/18/53/43/351185343.db2.gz IONJGBNDGVXHRC-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN C[C@@H]1CC[C@H](NS(=O)(=O)N(C)C)[C@@H]1C ZINC000306858406 351185375 /nfs/dbraw/zinc/18/53/75/351185375.db2.gz CIVOGMWOVOHEHT-HLTSFMKQSA-N 0 0 220.338 0.817 10 0 BCAERN C[C@@H]1CC[C@@H](NS(=O)(=O)N(C)C)[C@H]1C ZINC000306858407 351185439 /nfs/dbraw/zinc/18/54/39/351185439.db2.gz CIVOGMWOVOHEHT-HRDYMLBCSA-N 0 0 220.338 0.817 10 0 BCAERN CCOC(=O)N1CCCO[C@H](C(=O)OC)C1 ZINC000616652781 351185877 /nfs/dbraw/zinc/18/58/77/351185877.db2.gz WLLWWXSSQURYID-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN COC(=O)N1CCCO[C@@H](C(C)=O)C1 ZINC000616651783 351188996 /nfs/dbraw/zinc/18/89/96/351188996.db2.gz JQWZFWYGMHAEIG-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2cnno2)C1 ZINC000616651762 351189270 /nfs/dbraw/zinc/18/92/70/351189270.db2.gz JDHOPESYNZZTFN-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCN[C@@H](c2cccnc2)C1 ZINC000616653293 351190757 /nfs/dbraw/zinc/19/07/57/351190757.db2.gz LDHZMBBGWCBRRT-SECBINFHSA-N 0 0 206.249 0.107 10 0 BCAERN CC(C)(C)OC(=O)N1CCCO[C@H](C(N)=O)C1 ZINC000616652339 351190853 /nfs/dbraw/zinc/19/08/53/351190853.db2.gz KMGSSBWHKIXHFM-QMMMGPOBSA-N 0 0 244.291 0.498 10 0 BCAERN O=C(NC1CCCC1)N1C[C@@H](O)CO1 ZINC000306822106 351128826 /nfs/dbraw/zinc/12/88/26/351128826.db2.gz MTHGARQZMKTNFD-MRVPVSSYSA-N 0 0 200.238 0.247 10 0 BCAERN NC(=O)COc1cc(F)c(N)cc1Cl ZINC000306823639 351129645 /nfs/dbraw/zinc/12/96/45/351129645.db2.gz RBZDPHQPLRAJHG-UHFFFAOYSA-N 0 0 218.615 0.925 10 0 BCAERN NC(=O)N1CCCO[C@H](C(F)(F)F)C1 ZINC000616652213 351191011 /nfs/dbraw/zinc/19/10/11/351191011.db2.gz ZHIDAWHGNYMAMM-YFKPBYRVSA-N 0 0 212.171 0.718 10 0 BCAERN O=C1CNC(=O)N1Cc1ccnc(Cl)c1 ZINC000052717687 351130824 /nfs/dbraw/zinc/13/08/24/351130824.db2.gz IOISMRSTCFIIIF-UHFFFAOYSA-N 0 0 225.635 0.787 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cccnn1 ZINC000616638034 351135439 /nfs/dbraw/zinc/13/54/39/351135439.db2.gz UXVFTVINKKGQJU-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cn[nH]c1 ZINC000616637845 351135988 /nfs/dbraw/zinc/13/59/88/351135988.db2.gz RXJWHCQLRGMRHO-SECBINFHSA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ncccn1 ZINC000616638723 351141620 /nfs/dbraw/zinc/14/16/20/351141620.db2.gz FRGKFWPNOIRTRP-MRVPVSSYSA-N 0 0 223.232 0.616 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccccc1C(N)=O ZINC000616639007 351142966 /nfs/dbraw/zinc/14/29/66/351142966.db2.gz HCRMMYKDBXCPNF-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccnnc1 ZINC000616639533 351144059 /nfs/dbraw/zinc/14/40/59/351144059.db2.gz OQLKCCXYUPOSCB-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)[C@@H]1Cc2ccccc2N(CCO)C1 ZINC000616670842 351231385 /nfs/dbraw/zinc/23/13/85/351231385.db2.gz AFKXYTATVFSQAM-LLVKDONJSA-N 0 0 235.283 0.831 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cncnc2)C1 ZINC000616676816 351241661 /nfs/dbraw/zinc/24/16/61/351241661.db2.gz MLRYNGBYVIJUJS-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN OCCN1C[C@@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616681230 351248549 /nfs/dbraw/zinc/24/85/49/351248549.db2.gz OGHOQJVBUDQOQM-NSHDSACASA-N 0 0 245.286 0.770 10 0 BCAERN C[C@@H]1C[C@@H](N2C(=O)CN[C@@H]2C)CS1 ZINC000306865909 351251102 /nfs/dbraw/zinc/25/11/02/351251102.db2.gz NHNBHSIHHPSCEC-GJMOJQLCSA-N 0 0 200.307 0.658 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@@H]1CO ZINC000616685224 351254212 /nfs/dbraw/zinc/25/42/12/351254212.db2.gz QTZLFPRZAQLFBM-SSDOTTSWSA-N 0 0 207.233 0.358 10 0 BCAERN CC(C)[N@@H+]1CCO[C@H](c2nnn[n-]2)CC1 ZINC000616684076 351255127 /nfs/dbraw/zinc/25/51/27/351255127.db2.gz BIKVSWRHHBGNAS-QMMMGPOBSA-N 0 0 211.269 0.372 10 0 BCAERN CC(=O)[C@@H]1CNc2ccccc2N1C(N)=O ZINC000616684801 351255716 /nfs/dbraw/zinc/25/57/16/351255716.db2.gz OOGLHQZYZYAQFD-JTQLQIEISA-N 0 0 219.244 0.955 10 0 BCAERN NC(=O)N1C[C@@H](CO)Cc2ccccc21 ZINC000616691203 351259398 /nfs/dbraw/zinc/25/93/98/351259398.db2.gz WZKYJIAAJRXMQI-QMMMGPOBSA-N 0 0 206.245 0.736 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616658198 351196379 /nfs/dbraw/zinc/19/63/79/351196379.db2.gz GZBAABOIWUIXQK-MRVPVSSYSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)[C@H]1CCOCCN1CC ZINC000616656730 351196744 /nfs/dbraw/zinc/19/67/44/351196744.db2.gz ZSWVGUYWZOTCKY-SECBINFHSA-N 0 0 201.266 0.660 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccc(C(N)=O)c2)C1 ZINC000616656953 351197533 /nfs/dbraw/zinc/19/75/33/351197533.db2.gz VZBHPVLRUNTHMM-GFCCVEGCSA-N 0 0 247.298 0.278 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1C(F)(F)F ZINC000616657096 351198078 /nfs/dbraw/zinc/19/80/78/351198078.db2.gz LASAWYKDXOLARH-RXMQYKEDSA-N 0 0 212.171 0.718 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ccnnc1 ZINC000616657742 351198889 /nfs/dbraw/zinc/19/88/89/351198889.db2.gz NVARJTBHMQCEGL-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ccon1 ZINC000616657830 351199616 /nfs/dbraw/zinc/19/96/16/351199616.db2.gz QJXUTPSDNWIIMV-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(C)(C)N1CCOCC[C@@H]1S(C)(=O)=O ZINC000616655585 351200584 /nfs/dbraw/zinc/20/05/84/351200584.db2.gz GUXRIZJZTAHHQE-VIFPVBQESA-N 0 0 235.349 0.878 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1cn[nH]n1 ZINC000616656149 351201412 /nfs/dbraw/zinc/20/14/12/351201412.db2.gz BTFSRTKJJQZOIL-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN CC(C)(C)[N@@H+]1CCOCC[C@H]1c1nnn[n-]1 ZINC000616655842 351201738 /nfs/dbraw/zinc/20/17/38/351201738.db2.gz FGMDZSXHMYQVJJ-QMMMGPOBSA-N 0 0 225.296 0.762 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cncnc1 ZINC000616658357 351204220 /nfs/dbraw/zinc/20/42/20/351204220.db2.gz RUTIRBDZYNBNCD-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccon1 ZINC000616659004 351205345 /nfs/dbraw/zinc/20/53/45/351205345.db2.gz XMKSZWDLVOEGNL-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccno1 ZINC000616659116 351206291 /nfs/dbraw/zinc/20/62/91/351206291.db2.gz ZCXLWNUQXMPMFK-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1cnoc1 ZINC000616659852 351207850 /nfs/dbraw/zinc/20/78/50/351207850.db2.gz QNCOWCASUFWVCG-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cocn2)C1 ZINC000616659618 351208294 /nfs/dbraw/zinc/20/82/94/351208294.db2.gz CFVYYGUFTCLVSH-QMMMGPOBSA-N 0 0 226.232 0.857 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1c[nH]cn1 ZINC000616659872 351209119 /nfs/dbraw/zinc/20/91/19/351209119.db2.gz RGDOQSOKNGHHNH-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN CC(C)(C)N1CCOC[C@@H](S(C)(=O)=O)C1 ZINC000616661372 351209716 /nfs/dbraw/zinc/20/97/16/351209716.db2.gz QUBVJXUUVWVORW-VIFPVBQESA-N 0 0 235.349 0.530 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccon2)C1 ZINC000616663078 351214762 /nfs/dbraw/zinc/21/47/62/351214762.db2.gz IELROHXOFCZVPN-SECBINFHSA-N 0 0 210.233 0.637 10 0 BCAERN NC(=O)N1CCOC[C@@H](Nc2ccccn2)C1 ZINC000616663189 351215293 /nfs/dbraw/zinc/21/52/93/351215293.db2.gz IVLJZDZCJBZUPT-VIFPVBQESA-N 0 0 236.275 0.273 10 0 BCAERN COC(=O)N1CCO[C@@H](n2ccnc2)CC1 ZINC000616662369 351217525 /nfs/dbraw/zinc/21/75/25/351217525.db2.gz HZMXZZVZQIHDDG-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@@H](O)CC1 ZINC000616662281 351217628 /nfs/dbraw/zinc/21/76/28/351217628.db2.gz GACYIHQLGDWMGM-MRVPVSSYSA-N 0 0 217.265 0.962 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ccncn2)C1 ZINC000616664198 351219254 /nfs/dbraw/zinc/21/92/54/351219254.db2.gz QUNGMJYVAJYFTP-SNVBAGLBSA-N 0 0 221.260 0.439 10 0 BCAERN CCOC(=O)[C@H]1COCCN(C(C)=O)C1 ZINC000616662800 351219309 /nfs/dbraw/zinc/21/93/09/351219309.db2.gz FQMBMUXJAZUFOC-SECBINFHSA-N 0 0 215.249 0.044 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cncnc2)C1 ZINC000616664595 351219688 /nfs/dbraw/zinc/21/96/88/351219688.db2.gz YQAHJEKLCPLFDM-LLVKDONJSA-N 0 0 221.260 0.439 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2c[nH]cn2)C1 ZINC000616664409 351219730 /nfs/dbraw/zinc/21/97/30/351219730.db2.gz RNDDCHUHAOUYGJ-VIFPVBQESA-N 0 0 209.249 0.372 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccncn2)C1 ZINC000616664364 351219890 /nfs/dbraw/zinc/21/98/90/351219890.db2.gz QUNGMJYVAJYFTP-JTQLQIEISA-N 0 0 221.260 0.439 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2cocn2)C1 ZINC000616664393 351220016 /nfs/dbraw/zinc/22/00/16/351220016.db2.gz SXGAKLREWXUJKQ-MRVPVSSYSA-N 0 0 246.288 0.050 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2cccc(N)n2)C1 ZINC000616664811 351221024 /nfs/dbraw/zinc/22/10/24/351221024.db2.gz ZOXNVDAOOWCCES-QMMMGPOBSA-N 0 0 236.275 0.158 10 0 BCAERN COC(=O)N1CCO[C@H](C(C)=O)CC1 ZINC000616664967 351221355 /nfs/dbraw/zinc/22/13/55/351221355.db2.gz YXUKKYHRXSNYFJ-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN CC(=O)N1CCO[C@H](c2conn2)CC1 ZINC000616665452 351222560 /nfs/dbraw/zinc/22/25/60/351222560.db2.gz JMXXDFCBGXDIFM-VIFPVBQESA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCO[C@H](c2ncccn2)CC1 ZINC000616665831 351223202 /nfs/dbraw/zinc/22/32/02/351223202.db2.gz ZMNDSMBJMUGXCE-JTQLQIEISA-N 0 0 221.260 0.787 10 0 BCAERN OCCN1CCO[C@H](c2cnco2)CC1 ZINC000616665840 351223316 /nfs/dbraw/zinc/22/33/16/351223316.db2.gz ZQWBYCICMSTZKD-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN CC(=O)N1CCO[C@H](c2cn[nH]c2)CC1 ZINC000616665567 351223461 /nfs/dbraw/zinc/22/34/61/351223461.db2.gz MSMFDYYLWIHBAI-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN OCCN1CCO[C@@H](OC(F)(F)F)CC1 ZINC000616666254 351225598 /nfs/dbraw/zinc/22/55/98/351225598.db2.gz LSPREZKXBXVHDB-ZETCQYMHSA-N 0 0 229.198 0.564 10 0 BCAERN NC(=O)N1CCO[C@H](c2c[nH]cn2)CC1 ZINC000616666229 351225823 /nfs/dbraw/zinc/22/58/23/351225823.db2.gz IWXNHCBHFGDASI-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccncn2)CC1 ZINC000616666560 351226713 /nfs/dbraw/zinc/22/67/13/351226713.db2.gz YIBMMNGWIIELOD-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cn[nH]n2)CC1 ZINC000616666452 351226798 /nfs/dbraw/zinc/22/67/98/351226798.db2.gz SKXKDPRYIJBXOT-SECBINFHSA-N 0 0 240.263 0.725 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cnno2)CC1 ZINC000616666356 351226803 /nfs/dbraw/zinc/22/68/03/351226803.db2.gz PKZNROXXVMJPPJ-MRVPVSSYSA-N 0 0 211.221 0.380 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccccn2)CC1 ZINC000616666634 351226943 /nfs/dbraw/zinc/22/69/43/351226943.db2.gz OHDVUOYQHTYGPQ-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN NC(=O)N1CCO[C@H](c2cn[nH]c2)CC1 ZINC000616666688 351227578 /nfs/dbraw/zinc/22/75/78/351227578.db2.gz RFGOWIKHSNMTQC-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN C[C@@H]([NH3+])C(=O)N[C@H](C)[C@@H]1CCCOC1 ZINC000306883874 351289429 /nfs/dbraw/zinc/28/94/29/351289429.db2.gz PPAMHSCPJNTBED-IWSPIJDZSA-N 0 0 200.282 0.265 10 0 BCAERN C[C@@H]1COc2ccccc2[C@@]1(O)C(N)=O ZINC000168111732 351294407 /nfs/dbraw/zinc/29/44/07/351294407.db2.gz JXCZDWNMAJSUGM-RDDDGLTNSA-N 0 0 207.229 0.388 10 0 BCAERN CCC[C@H](CNC(=O)[C@H]1CNC(=O)C1)OCC ZINC000628347102 351303571 /nfs/dbraw/zinc/30/35/71/351303571.db2.gz IAKNAJDTZZASPV-NXEZZACHSA-N 0 0 242.319 0.444 10 0 BCAERN Cc1cnn(C)c1C(=O)Cn1cncn1 ZINC000306890771 351303595 /nfs/dbraw/zinc/30/35/95/351303595.db2.gz ZIENITLQRLVSDS-UHFFFAOYSA-N 0 0 205.221 0.203 10 0 BCAERN C[C@@H]1OCCN[C@H]1CN=S(C)(C)=O ZINC000306902127 351317713 /nfs/dbraw/zinc/31/77/13/351317713.db2.gz HREJJMAVPCFOHY-YUMQZZPRSA-N 0 0 206.311 0.091 10 0 BCAERN CC(C)[C@H]1[C@@H](C)N[C@H](C)CS1(=O)=O ZINC000306874399 351268889 /nfs/dbraw/zinc/26/88/89/351268889.db2.gz ZTSZPVFJLKUHFK-HLTSFMKQSA-N 0 0 205.323 0.806 10 0 BCAERN Cc1sc(CCn2cncn2)nc1N ZINC000306875902 351270675 /nfs/dbraw/zinc/27/06/75/351270675.db2.gz HGSNZJLNJATISU-UHFFFAOYSA-N 0 0 209.278 0.868 10 0 BCAERN C[C@H]1CN(c2nc(Cl)nnc2Cl)C[C@@H]1O ZINC000306878849 351271750 /nfs/dbraw/zinc/27/17/50/351271750.db2.gz IWPQPGCCFVTWAT-WHFBIAKZSA-N 0 0 249.101 0.995 10 0 BCAERN O=C(N[C@@H]1CC[C@H]1O)C1(Br)CCC1 ZINC000306881355 351279190 /nfs/dbraw/zinc/27/91/90/351279190.db2.gz HHWARNQPVZXOBZ-RNFRBKRXSA-N 0 0 248.120 0.944 10 0 BCAERN NC(=S)c1cnn(-c2ccccc2)n1 ZINC000034961459 351366741 /nfs/dbraw/zinc/36/67/41/351366741.db2.gz CZOACXKBENHBLD-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN Nc1nc(Br)n(CCF)n1 ZINC000231802090 351370782 /nfs/dbraw/zinc/37/07/82/351370782.db2.gz JGRLSDZKAYNJGM-UHFFFAOYSA-N 0 0 209.022 0.592 10 0 BCAERN Cn1ncc(-c2nc(N)n[nH]2)c1Br ZINC000306953435 351380153 /nfs/dbraw/zinc/38/01/53/351380153.db2.gz IGLPINYDGZIJDV-UHFFFAOYSA-N 0 0 243.068 0.550 10 0 BCAERN Cc1c[nH]nc1[N-]S(=O)(=O)CC1CC1 ZINC000129371032 351381149 /nfs/dbraw/zinc/38/11/49/351381149.db2.gz RFRKLYXQPQALPX-UHFFFAOYSA-N 0 0 215.278 0.870 10 0 BCAERN Cc1nc(CNC2=N[C@H](C)CS2)no1 ZINC000231842631 351405671 /nfs/dbraw/zinc/40/56/71/351405671.db2.gz YMPSYOKNHPPDDF-RXMQYKEDSA-N 0 0 212.278 0.959 10 0 BCAERN CN1CCN(CC(=O)c2ccco2)CC1 ZINC000035020415 351384461 /nfs/dbraw/zinc/38/44/61/351384461.db2.gz ZOECYECRJLKHBI-UHFFFAOYSA-N 0 0 208.261 0.710 10 0 BCAERN C[C@@H]1CSC[C@@H]1NC(=O)[C@H]1CCO1 ZINC000306968457 351386305 /nfs/dbraw/zinc/38/63/05/351386305.db2.gz QWTMDTQLJRSOOC-GJMOJQLCSA-N 0 0 201.291 0.643 10 0 BCAERN Cc1cncc(C(=O)c2nncn2C)c1 ZINC000306976100 351396223 /nfs/dbraw/zinc/39/62/23/351396223.db2.gz ADNIFHXPONQAMN-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN COCC[C@H](C)n1cc(C(=O)OC)nn1 ZINC000231844698 351406594 /nfs/dbraw/zinc/40/65/94/351406594.db2.gz KVSIWMHQTLODME-ZETCQYMHSA-N 0 0 213.237 0.662 10 0 BCAERN Nc1cnc(NCCc2ncno2)s1 ZINC000231781794 351339533 /nfs/dbraw/zinc/33/95/33/351339533.db2.gz DDOOFSWCEUTSGW-UHFFFAOYSA-N 0 0 211.250 0.763 10 0 BCAERN C[C@@H](N)c1nnc(N=S(C)(C)=O)o1 ZINC000307027456 351435307 /nfs/dbraw/zinc/43/53/07/351435307.db2.gz CPGMHRGDPKGHKH-SCSAIBSYSA-N 0 0 204.255 0.448 10 0 BCAERN CC1(C)SC[C@@H]1NC(=O)[C@H]1CCO1 ZINC000307039341 351437189 /nfs/dbraw/zinc/43/71/89/351437189.db2.gz QEGZIWGVFOBOKI-RQJHMYQMSA-N 0 0 201.291 0.786 10 0 BCAERN Cc1nc(S(=O)(=O)N2CCC2)c[nH]1 ZINC000307051487 351453172 /nfs/dbraw/zinc/45/31/72/351453172.db2.gz IWEOECQIHLXLAL-UHFFFAOYSA-N 0 0 201.251 0.113 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCOCC1 ZINC000231909316 351456232 /nfs/dbraw/zinc/45/62/32/351456232.db2.gz WZHMNAJJPFVVDW-UHFFFAOYSA-N 0 0 232.243 0.202 10 0 BCAERN COc1nc(C(=O)[C@H]2COCCN2)cs1 ZINC000307065159 351462546 /nfs/dbraw/zinc/46/25/46/351462546.db2.gz RJOFNGYSWDMBFA-ZCFIWIBFSA-N 0 0 228.273 0.323 10 0 BCAERN C[C@@H]1CCC[C@H]1[N@@H+]1CCOC[C@H]1C(=O)[O-] ZINC000252098573 363031131 /nfs/dbraw/zinc/03/11/31/363031131.db2.gz FWHRIBGVNUYWLR-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@H]1CSC[C@H]1Nc1nnc(N)o1 ZINC000307014213 351420128 /nfs/dbraw/zinc/42/01/28/351420128.db2.gz OWGVUUUXGGHNNC-CRCLSJGQSA-N 0 0 200.267 0.815 10 0 BCAERN O=C1CC[C@@H](Cn2ccnc(Cl)c2=O)N1 ZINC000307140117 351495299 /nfs/dbraw/zinc/49/52/99/351495299.db2.gz CMEURDJPUXKZRC-LURJTMIESA-N 0 0 227.651 0.175 10 0 BCAERN CO[C@@]1(c2nc(Cl)no2)CCOC1 ZINC000307148997 351503219 /nfs/dbraw/zinc/50/32/19/351503219.db2.gz QKMFRXXZKMSJKL-ZETCQYMHSA-N 0 0 204.613 0.985 10 0 BCAERN [NH3+]C[C@@]1(Nc2nncs2)CCOC1 ZINC000307155907 351507285 /nfs/dbraw/zinc/50/72/85/351507285.db2.gz MYKRCXFRTZVFJT-ZETCQYMHSA-N 0 0 200.267 0.068 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccsc1 ZINC000606280651 351475537 /nfs/dbraw/zinc/47/55/37/351475537.db2.gz QHXLWTGZEFGIHC-SSDOTTSWSA-N 0 0 210.258 0.366 10 0 BCAERN NC(=O)c1cc[nH]c(=O)c1C(F)(F)F ZINC000307111010 351484319 /nfs/dbraw/zinc/48/43/19/351484319.db2.gz NZGVCFORWXFISB-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN C[C@H](CO)Nc1cc(Br)nc(N)n1 ZINC000307111269 351484944 /nfs/dbraw/zinc/48/49/44/351484944.db2.gz NJQXAOLPHZRLQP-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN Cc1nc(C(=O)c2cnn(C)n2)cs1 ZINC000307112886 351485817 /nfs/dbraw/zinc/48/58/17/351485817.db2.gz ABDKAHWXEVSAJD-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN Cc1nc2[nH]c(=O)[nH]c2c(Br)n1 ZINC000082349710 187488156 /nfs/dbraw/zinc/48/81/56/187488156.db2.gz BURQCQAAVRLEJM-UHFFFAOYSA-N 0 0 229.037 0.717 10 0 BCAERN Cn1c(=O)[nH]cc(Cc2ccccc2)c1=O ZINC000136644047 180609998 /nfs/dbraw/zinc/60/99/98/180609998.db2.gz WGAJGISSAMITJN-UHFFFAOYSA-N 0 0 216.240 0.664 10 0 BCAERN Cc1occc1C(=O)N1CCO[C@H](CO)C1 ZINC000088093099 351563773 /nfs/dbraw/zinc/56/37/73/351563773.db2.gz ZLPUQESAXUSCSM-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN Cc1cscc1C(=O)N1CCO[C@H](CO)C1 ZINC000088093177 351563915 /nfs/dbraw/zinc/56/39/15/351563915.db2.gz YJUFXPSZVPHIIP-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN Cn1c(=O)sn(-c2ccccc2)c1=O ZINC000000102676 180613245 /nfs/dbraw/zinc/61/32/45/180613245.db2.gz KWKUDDYECAOINY-UHFFFAOYSA-N 0 0 208.242 0.598 10 0 BCAERN NC(=O)CSc1nc(Cl)ncc1N ZINC000300860161 363074889 /nfs/dbraw/zinc/07/48/89/363074889.db2.gz UZWYBGQJSJWMRE-UHFFFAOYSA-N 0 0 218.669 0.290 10 0 BCAERN NS(=O)(=O)c1c(F)cccc1C=O ZINC000307191813 351594124 /nfs/dbraw/zinc/59/41/24/351594124.db2.gz BOCHIKSVGWOMSZ-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN Cn1nnc(Br)c1[C@H]1C[C@@H]1CO ZINC000307198523 351599648 /nfs/dbraw/zinc/59/96/48/351599648.db2.gz VHANBPIHNZBYEK-UHNVWZDZSA-N 0 0 232.081 0.673 10 0 BCAERN Cc1nnc(Cn2cnc(Br)n2)o1 ZINC000307209601 351609417 /nfs/dbraw/zinc/60/94/17/351609417.db2.gz KKYCEJRLVKYGOI-UHFFFAOYSA-N 0 0 244.052 0.780 10 0 BCAERN Cc1cc(C(=O)N2C[C@H](O)CO2)cs1 ZINC000307216206 351618658 /nfs/dbraw/zinc/61/86/58/351618658.db2.gz LSEMLXQFMPUQIF-QMMMGPOBSA-N 0 0 213.258 0.805 10 0 BCAERN Cn1c(Cl)cnc1CN1CCO[C@@H](CO)C1 ZINC000086831583 180620817 /nfs/dbraw/zinc/62/08/17/180620817.db2.gz UNOMGRSYPBPCNO-MRVPVSSYSA-N 0 0 245.710 0.267 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC(=O)CC2)O1 ZINC000088141407 351660768 /nfs/dbraw/zinc/66/07/68/351660768.db2.gz KJCTTWBIQRDSLN-WCBMZHEXSA-N 0 0 211.261 0.745 10 0 BCAERN Cc1cncc(NS(=O)(=O)CCO)c1 ZINC000232079386 351674322 /nfs/dbraw/zinc/67/43/22/351674322.db2.gz MKRRZALBZXLKKX-UHFFFAOYSA-N 0 0 216.262 0.124 10 0 BCAERN COc1cccc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000041779574 351737336 /nfs/dbraw/zinc/73/73/36/351737336.db2.gz LLAUOTAIMJIZTN-SSDOTTSWSA-N 0 0 237.259 0.691 10 0 BCAERN Cc1cc([C@H](O)c2nnn(C)n2)cs1 ZINC000307242393 351747312 /nfs/dbraw/zinc/74/73/12/351747312.db2.gz JHEGAJPDROZFGR-ZETCQYMHSA-N 0 0 210.262 0.662 10 0 BCAERN Cc1nc(C(=O)[C@@H]2COCCN2)cs1 ZINC000307244141 351748844 /nfs/dbraw/zinc/74/88/44/351748844.db2.gz KYZYMUNWDIVEFA-ZETCQYMHSA-N 0 0 212.274 0.623 10 0 BCAERN Cc1ccc(N[C@@](C)(CO)C(N)=O)cc1 ZINC000307253150 351784031 /nfs/dbraw/zinc/78/40/31/351784031.db2.gz URPPNROVXMBUSC-NSHDSACASA-N 0 0 208.261 0.643 10 0 BCAERN Cn1nnc([C@H](O)[C@H]2CCCCS2)n1 ZINC000307254471 351789227 /nfs/dbraw/zinc/78/92/27/351789227.db2.gz XXLCERXWKPHWQV-RNFRBKRXSA-N 0 0 214.294 0.529 10 0 BCAERN CC1(C)OC[C@@H](Cc2cnns2)[C@H]1O ZINC000307252141 351769872 /nfs/dbraw/zinc/76/98/72/351769872.db2.gz RNJCLOUGGOIHLA-HTRCEHHLSA-N 0 0 214.290 0.867 10 0 BCAERN Cc1nc([C@@H](O)[C@H]2COCCO2)cs1 ZINC000307251933 351772908 /nfs/dbraw/zinc/77/29/08/351772908.db2.gz RBTUOTXCVAZJAG-RKDXNWHRSA-N 0 0 215.274 0.900 10 0 BCAERN CCC(=O)NC[C@H](O)[C@H]1COC(C)(C)O1 ZINC000725269272 538101284 /nfs/dbraw/zinc/10/12/84/538101284.db2.gz NXWZWFKSHJWAAU-JGVFFNPUSA-N 0 0 217.265 0.025 10 0 BCAERN CSC1([C@@H]2NC(=O)NC2=O)CCC1 ZINC000307273544 351828958 /nfs/dbraw/zinc/82/89/58/351828958.db2.gz WYRRHYQDSAREOD-RXMQYKEDSA-N 0 0 200.263 0.480 10 0 BCAERN CSC1([C@H]2NC(=O)NC2=O)CCC1 ZINC000307273545 351829106 /nfs/dbraw/zinc/82/91/06/351829106.db2.gz WYRRHYQDSAREOD-YFKPBYRVSA-N 0 0 200.263 0.480 10 0 BCAERN C[S@@](=N)(=O)N1CCc2[nH]cnc2C1 ZINC000404670867 351809547 /nfs/dbraw/zinc/80/95/47/351809547.db2.gz CIKNOBAJHCGRPE-ZDUSSCGKSA-N 0 0 200.267 0.359 10 0 BCAERN C[C@@H]1OCCN(c2nc(N)ns2)[C@H]1C ZINC000307262695 351809653 /nfs/dbraw/zinc/80/96/53/351809653.db2.gz XLPUURVRECRNCE-WDSKDSINSA-N 0 0 214.294 0.734 10 0 BCAERN NC(=O)CSc1nc(Cl)ncc1F ZINC000300878071 363092730 /nfs/dbraw/zinc/09/27/30/363092730.db2.gz YRBAPFSWQDGNHA-UHFFFAOYSA-N 0 0 221.644 0.847 10 0 BCAERN COC(=O)/C=C1/CCS(=O)(=O)[C@H]1C ZINC000307285884 351851447 /nfs/dbraw/zinc/85/14/47/351851447.db2.gz POMWOGRPGCMKIQ-ZHURGCMGSA-N 0 0 204.247 0.293 10 0 BCAERN CC1(C)OC[C@@H]([C@@H](O)CNC(=O)CC2CC2)O1 ZINC000725268866 538101393 /nfs/dbraw/zinc/10/13/93/538101393.db2.gz DFJYOCBYBVZCBB-UWVGGRQHSA-N 0 0 243.303 0.415 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@@]1(C)C[NH2+]CCO1 ZINC000638039276 351920329 /nfs/dbraw/zinc/92/03/29/351920329.db2.gz UJWPZRCUEZVQRT-JFGNBEQYSA-N 0 0 226.320 0.670 10 0 BCAERN COC(=O)C=CNc1cc(OC)n(C)n1 ZINC000300881154 363098144 /nfs/dbraw/zinc/09/81/44/363098144.db2.gz ACGYTYWVFWOZGD-SNAWJCMRSA-N 0 0 211.221 0.527 10 0 BCAERN Cc1nnc([C@@H](C)NC(=S)NN)s1 ZINC000307304733 351932054 /nfs/dbraw/zinc/93/20/54/351932054.db2.gz CBUXCGSYPAKHBI-GSVOUGTGSA-N 0 0 217.323 0.245 10 0 BCAERN CC1(C)SC(C)(C)N(C=O)[C@@H]1C(N)=O ZINC000205289812 187531108 /nfs/dbraw/zinc/53/11/08/187531108.db2.gz AFKAPVCKLBSNTK-ZCFIWIBFSA-N 0 0 216.306 0.560 10 0 BCAERN C[N@@H+]1CC[C@H](Oc2ncc(C(=O)[O-])s2)C1 ZINC000307293781 351903128 /nfs/dbraw/zinc/90/31/28/351903128.db2.gz OTQWWFBESOQSHC-LURJTMIESA-N 0 0 228.273 0.924 10 0 BCAERN CC1(C)SC[C@@H]1NC(=O)C1COC1 ZINC000307295408 351907020 /nfs/dbraw/zinc/90/70/20/351907020.db2.gz PUXCFVNDHVGQFS-ZETCQYMHSA-N 0 0 201.291 0.643 10 0 BCAERN Cn1cc(NCc2csnn2)ccc1=O ZINC000037785804 180661967 /nfs/dbraw/zinc/66/19/67/180661967.db2.gz DLGHDXORRANOLW-UHFFFAOYSA-N 0 0 222.273 0.849 10 0 BCAERN COc1ccc(N[S@@](C)=O)cc1N ZINC000307320981 352015319 /nfs/dbraw/zinc/01/53/19/352015319.db2.gz WCOULIHKGDWUQW-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN NN[C@H](c1ccsn1)[C@H]1CSCCO1 ZINC000307326310 352018139 /nfs/dbraw/zinc/01/81/39/352018139.db2.gz MYGMPOHSIVFIIX-HTQZYQBOSA-N 0 0 231.346 0.780 10 0 BCAERN NN[C@H](c1ccsn1)[C@@H]1CSCCO1 ZINC000307326311 352018282 /nfs/dbraw/zinc/01/82/82/352018282.db2.gz MYGMPOHSIVFIIX-JGVFFNPUSA-N 0 0 231.346 0.780 10 0 BCAERN Nc1nc(N[C@@H]2CCC(F)(F)C2)n[nH]1 ZINC000307322848 352022463 /nfs/dbraw/zinc/02/24/63/352022463.db2.gz CKTCZZJCBMSAGX-SCSAIBSYSA-N 0 0 203.196 0.987 10 0 BCAERN C[C@H]1SCC[C@@H]1Nc1ncnc(N)n1 ZINC000307341701 352091730 /nfs/dbraw/zinc/09/17/30/352091730.db2.gz AFSZZROJKOVNBR-RITPCOANSA-N 0 0 211.294 0.760 10 0 BCAERN Cc1ccc(F)cc1OS(N)(=O)=O ZINC000307342797 352091881 /nfs/dbraw/zinc/09/18/81/352091881.db2.gz HXTJCWWPBITEPL-UHFFFAOYSA-N 0 0 205.210 0.716 10 0 BCAERN COCCNC(=O)NCc1cccc(N)n1 ZINC000725270412 538102031 /nfs/dbraw/zinc/10/20/31/538102031.db2.gz KPUNJBQXXCYQCW-UHFFFAOYSA-N 0 0 224.264 0.109 10 0 BCAERN Cc1[nH+]cc(C(=O)[O-])n1C[C@@H]1CCOC1 ZINC000307347189 352102445 /nfs/dbraw/zinc/10/24/45/352102445.db2.gz PXABSNKGWSNGOK-QMMMGPOBSA-N 0 0 210.233 0.926 10 0 BCAERN COC(=O)C(=O)Nc1nccc(C(C)(C)C)n1 ZINC000725270323 538102157 /nfs/dbraw/zinc/10/21/57/538102157.db2.gz GIDGGZZLPKPOKZ-UHFFFAOYSA-N 0 0 237.259 0.886 10 0 BCAERN NCc1nc(CN2CCSCC2)no1 ZINC000300921683 363147187 /nfs/dbraw/zinc/14/71/87/363147187.db2.gz PWRZPZHZICQXPH-UHFFFAOYSA-N 0 0 214.294 0.077 10 0 BCAERN CCC[C@@H](CNC(=O)[C@H]1COCCN1)OCC ZINC000638458302 352269302 /nfs/dbraw/zinc/26/93/02/352269302.db2.gz QWTCWYXLNUZUHW-WDEREUQCSA-N 0 0 244.335 0.296 10 0 BCAERN CO[C@@H]1COCC[C@]12[NH2+][C@@H](C)CS2 ZINC000307354542 352310713 /nfs/dbraw/zinc/31/07/13/352310713.db2.gz RPRGFSIEMNEHAZ-DJLDLDEBSA-N 0 0 203.307 0.843 10 0 BCAERN C[C@H](CO)S(=O)(=O)c1cccc(F)c1 ZINC000307360573 352352958 /nfs/dbraw/zinc/35/29/58/352352958.db2.gz DZEKCKYGUPHENG-SSDOTTSWSA-N 0 0 218.249 0.980 10 0 BCAERN O=C1CSC(N2CCCC[C@@H]2CO)=N1 ZINC000307358956 352335711 /nfs/dbraw/zinc/33/57/11/352335711.db2.gz ZZFZUKWXQSXVRY-SSDOTTSWSA-N 0 0 214.290 0.463 10 0 BCAERN CC(C)C[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)[O-] ZINC000336739531 352361696 /nfs/dbraw/zinc/36/16/96/352361696.db2.gz LJYDRVUBVWKHMZ-SECBINFHSA-N 0 0 228.292 0.308 10 0 BCAERN Cc1cc(C[NH2+][C@@H]2CCCNC2=O)n(C)n1 ZINC000084244375 352466106 /nfs/dbraw/zinc/46/61/06/352466106.db2.gz HSCTUPPRJUCVRG-SNVBAGLBSA-N 0 0 222.292 0.097 10 0 BCAERN C[C@H]1CC(F)(F)CCN1C(=O)[C@H]1COCCN1 ZINC000638629013 352469427 /nfs/dbraw/zinc/46/94/27/352469427.db2.gz DLZZBFQQGIEKGP-DTWKUNHWSA-N 0 0 248.273 0.621 10 0 BCAERN C[C@@H](N[C@@H]1CCOC1=O)C(=O)NC1CCCC1 ZINC000040176506 352481787 /nfs/dbraw/zinc/48/17/87/352481787.db2.gz YNYHLRMHAOKZBQ-PSASIEDQSA-N 0 0 240.303 0.339 10 0 BCAERN CC(C)(NC(=S)NN)C(F)(F)F ZINC000307387245 352547481 /nfs/dbraw/zinc/54/74/81/352547481.db2.gz MMFUCWHRJUHFOP-UHFFFAOYSA-N 0 0 201.217 0.665 10 0 BCAERN C[C@H](O)C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 ZINC000307384246 352510782 /nfs/dbraw/zinc/51/07/82/352510782.db2.gz IOTXEKVUHKRLLL-CIUDSAMLSA-N 0 0 201.266 0.410 10 0 BCAERN C/C=C\CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000638689216 352525200 /nfs/dbraw/zinc/52/52/00/352525200.db2.gz HSAPZIZKCQSYAR-XDVGHUOJSA-N 0 0 204.220 0.676 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1CC[C@](N)(C(=O)[O-])C1 ZINC000300230411 352557435 /nfs/dbraw/zinc/55/74/35/352557435.db2.gz YTDLKHYLSBEXOA-WCBMZHEXSA-N 0 0 200.282 0.519 10 0 BCAERN Cn1cc(CC(=O)[C@H]2[C@@H]3CCC[C@@H]32)nn1 ZINC000300229771 352557476 /nfs/dbraw/zinc/55/74/76/352557476.db2.gz ZLWCSAOKUJBDJO-JZYVYDRUSA-N 0 0 205.261 0.973 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1C(F)F ZINC000307410509 352586610 /nfs/dbraw/zinc/58/66/10/352586610.db2.gz GQUFTUFDJSXNCK-RXMQYKEDSA-N 0 0 214.237 0.310 10 0 BCAERN C[C@H](C(N)=O)n1ccc(Br)n1 ZINC000307432105 352594863 /nfs/dbraw/zinc/59/48/63/352594863.db2.gz YZKKJDDNNKKCQG-SCSAIBSYSA-N 0 0 218.054 0.692 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCO[C@H](C(F)(F)F)C1 ZINC000307480076 352618571 /nfs/dbraw/zinc/61/85/71/352618571.db2.gz GIPNGFFVJWBSLN-UJURSFKZSA-N 0 0 213.155 0.510 10 0 BCAERN CNC(=O)NCC1(O)CCSCC1 ZINC000307447365 352602867 /nfs/dbraw/zinc/60/28/67/352602867.db2.gz PXIWLUUDOKBNSH-UHFFFAOYSA-N 0 0 204.295 0.174 10 0 BCAERN CCC[C@H](C)C(=O)NCC1(F)CNC1 ZINC000725272785 538104510 /nfs/dbraw/zinc/10/45/10/538104510.db2.gz MPVIXZCDSALPID-QMMMGPOBSA-N 0 0 202.273 0.850 10 0 BCAERN O=C1CSC(N2C[C@H]3CC[C@@H](C2)O3)=N1 ZINC000307460511 352609804 /nfs/dbraw/zinc/60/98/04/352609804.db2.gz FEQWKRIHWOUECD-KNVOCYPGSA-N 0 0 212.274 0.479 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)C(F)(F)CN)C1 ZINC000307461172 352611019 /nfs/dbraw/zinc/61/10/19/352611019.db2.gz BFTOUGJXOGAIMM-RQJHMYQMSA-N 0 0 206.236 0.885 10 0 BCAERN C[C@H]1CC[C@@H](NC(=O)C(F)(F)CN)C1 ZINC000307461168 352611094 /nfs/dbraw/zinc/61/10/94/352611094.db2.gz BFTOUGJXOGAIMM-NKWVEPMBSA-N 0 0 206.236 0.885 10 0 BCAERN O=C(N1CCC[C@H]2C(=O)NC[C@@H]21)C(F)(F)F ZINC000232301114 352612598 /nfs/dbraw/zinc/61/25/98/352612598.db2.gz ZZRPFUBGJPKKSL-RITPCOANSA-N 0 0 236.193 0.286 10 0 BCAERN Nc1ncn(CCn2cc(Cl)cn2)n1 ZINC000307472041 352614644 /nfs/dbraw/zinc/61/46/44/352614644.db2.gz YSWGENDQYCDBIY-UHFFFAOYSA-N 0 0 212.644 0.410 10 0 BCAERN COC(=O)Cc1nc2ncc(C)cn2n1 ZINC000232309223 352615233 /nfs/dbraw/zinc/61/52/33/352615233.db2.gz ZNHIVKNTOVFCRC-UHFFFAOYSA-N 0 0 206.205 0.148 10 0 BCAERN Cc1cn(S(=O)(=O)CC(C)C)nc1N ZINC000307467538 352616731 /nfs/dbraw/zinc/61/67/31/352616731.db2.gz LHSWVIJELKOLHK-UHFFFAOYSA-N 0 0 217.294 0.608 10 0 BCAERN CC(C)[C@@H]1[C@H](C)NC[C@@H](C)S1(=O)=O ZINC000307484474 352620048 /nfs/dbraw/zinc/62/00/48/352620048.db2.gz AQQYJEWWSURHHL-HRDYMLBCSA-N 0 0 205.323 0.806 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@](C)(CO)C1 ZINC000307400242 352572588 /nfs/dbraw/zinc/57/25/88/352572588.db2.gz ZQBJSHZUHQDPDI-VIFPVBQESA-N 0 0 221.322 0.429 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2cnnn2C)C1 ZINC000300783834 352574781 /nfs/dbraw/zinc/57/47/81/352574781.db2.gz AXWKRYOGQRLEPU-SECBINFHSA-N 0 0 208.265 0.621 10 0 BCAERN CS[C@@H]1CCCN(S(N)(=O)=O)CC1 ZINC000300818692 352576286 /nfs/dbraw/zinc/57/62/86/352576286.db2.gz IKXOIWOKVRPCLV-SSDOTTSWSA-N 0 0 224.351 0.407 10 0 BCAERN CC(C)[C@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000021013755 187762716 /nfs/dbraw/zinc/76/27/16/187762716.db2.gz SZOWEFTYJJMKOA-YFKPBYRVSA-N 0 0 208.225 0.511 10 0 BCAERN C[S@@](=O)CCNc1cnnc(Cl)c1 ZINC000229119746 352584027 /nfs/dbraw/zinc/58/40/27/352584027.db2.gz YFBRLNNQDQVWBZ-CYBMUJFWSA-N 0 0 219.697 0.920 10 0 BCAERN C=CC(=O)N1CCC(S(C)(=O)=O)CC1 ZINC000307537975 352643503 /nfs/dbraw/zinc/64/35/03/352643503.db2.gz PCPQPAVNIWXNTP-UHFFFAOYSA-N 0 0 217.290 0.208 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@H]1CCC=CO1 ZINC000307537862 352643580 /nfs/dbraw/zinc/64/35/80/352643580.db2.gz RLQHUNSXNYXNMW-ZCFIWIBFSA-N 0 0 213.262 0.553 10 0 BCAERN Cc1nc([C@@H](NN)c2ccsn2)co1 ZINC000307548858 352647165 /nfs/dbraw/zinc/64/71/65/352647165.db2.gz VPBCYGMWTVALRR-QMMMGPOBSA-N 0 0 210.262 0.992 10 0 BCAERN C[C@@H]1C[N@H+](Cc2cnns2)C[C@H]1C(=O)[O-] ZINC000307552883 352647907 /nfs/dbraw/zinc/64/79/07/352647907.db2.gz QUIQBNFZEGITDD-HTRCEHHLSA-N 0 0 227.289 0.691 10 0 BCAERN Cc1nnc(S[C@@H]2COC[C@H]2O)o1 ZINC000307551805 352648194 /nfs/dbraw/zinc/64/81/94/352648194.db2.gz ZMQBPUPEBIVMSR-PHDIDXHHSA-N 0 0 202.235 0.230 10 0 BCAERN CCOC(=O)[C@@H]1NC(=O)C[C@@]12CC[C@@H]2C ZINC000307550766 352648516 /nfs/dbraw/zinc/64/85/16/352648516.db2.gz OYTBYENLZFJJCB-OVYXKVPISA-N 0 0 211.261 0.854 10 0 BCAERN COCc1ccc(C)cc1S(N)(=O)=O ZINC000133896726 352649990 /nfs/dbraw/zinc/64/99/90/352649990.db2.gz LSRBYGHVDJZXGV-UHFFFAOYSA-N 0 0 215.274 0.789 10 0 BCAERN CCONC(=O)c1ncncc1Br ZINC000307561585 352653816 /nfs/dbraw/zinc/65/38/16/352653816.db2.gz TUPBNDDPVBPODI-UHFFFAOYSA-N 0 0 246.064 0.920 10 0 BCAERN C[C@H](NN)[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000232421558 352662068 /nfs/dbraw/zinc/66/20/68/352662068.db2.gz WPEOFDJXWYQNPV-XHNCKOQMSA-N 0 0 220.338 0.442 10 0 BCAERN CC1(C)CC[C@H](NC(=O)[C@H]2CNC(=O)C2)C1 ZINC000122362648 352667413 /nfs/dbraw/zinc/66/74/13/352667413.db2.gz IBARRWFRZQAAJG-BDAKNGLRSA-N 0 0 224.304 0.817 10 0 BCAERN CO[C@H]1COCC[C@H]1NC(=O)n1ccnc1 ZINC000307493416 352624820 /nfs/dbraw/zinc/62/48/20/352624820.db2.gz QVMMRLYZBFRUBN-BDAKNGLRSA-N 0 0 225.248 0.245 10 0 BCAERN Cc1csc(=O)n1[C@H]1COC(=O)O1 ZINC000307510668 352628606 /nfs/dbraw/zinc/62/86/06/352628606.db2.gz KURGGQYBPNUGSZ-RXMQYKEDSA-N 0 0 201.203 0.884 10 0 BCAERN CNC(=S)NC[C@H]1C[C@H]2CC[C@@H]1O2 ZINC000307511425 352631586 /nfs/dbraw/zinc/63/15/86/352631586.db2.gz BZKBMLAJDHJQCM-PRJMDXOYSA-N 0 0 200.307 0.648 10 0 BCAERN Cn1nncc1[C@H](O)[C@H]1CCCSC1 ZINC000307514441 352632262 /nfs/dbraw/zinc/63/22/62/352632262.db2.gz MDUQULGBEGWKBF-IONNQARKSA-N 0 0 213.306 0.992 10 0 BCAERN Cc1nc(C[N@@H+]2CC[C@H](C(=O)[O-])C2)co1 ZINC000307614419 352670646 /nfs/dbraw/zinc/67/06/46/352670646.db2.gz OFLDTQGAYIDTCP-QMMMGPOBSA-N 0 0 210.233 0.890 10 0 BCAERN C[C@@]1([C@@H]2CCCC[NH2+]2)N[C@@H](C(=O)[O-])CS1 ZINC000307517987 352633115 /nfs/dbraw/zinc/63/31/15/352633115.db2.gz UQSKVQNQDXFROJ-KHQFGBGNSA-N 0 0 230.333 0.634 10 0 BCAERN O=C1CSC([C@H]2CCS(=O)(=O)C2)=N1 ZINC000307527096 352634628 /nfs/dbraw/zinc/63/46/28/352634628.db2.gz KFOFDAVGNHCAAR-YFKPBYRVSA-N 0 0 219.287 0.751 10 0 BCAERN CCc1nc(C(=O)N=S(C)(C)=O)n[nH]1 ZINC000307614031 352670773 /nfs/dbraw/zinc/67/07/73/352670773.db2.gz MOMURKNJJBWUIT-UHFFFAOYSA-N 0 0 216.266 0.235 10 0 BCAERN CCN1C(=O)[C@H](C)N[C@@]12CCSC2 ZINC000307531756 352638358 /nfs/dbraw/zinc/63/83/58/352638358.db2.gz XUPFPWMYVMGGRT-CBAPKCEASA-N 0 0 200.307 0.660 10 0 BCAERN Cc1cc(C)c(S(=O)(=O)NN)s1 ZINC000307622299 352693062 /nfs/dbraw/zinc/69/30/62/352693062.db2.gz GZNKFUCFAZJJCQ-UHFFFAOYSA-N 0 0 206.292 0.517 10 0 BCAERN O[C@H]1CCN(Cc2nc(Br)no2)C1 ZINC000307630142 352711770 /nfs/dbraw/zinc/71/17/70/352711770.db2.gz YFUDUPDHNIZQRF-YFKPBYRVSA-N 0 0 248.080 0.399 10 0 BCAERN O[C@@H]1CCN(Cc2nc(Br)no2)C1 ZINC000307630141 352712452 /nfs/dbraw/zinc/71/24/52/352712452.db2.gz YFUDUPDHNIZQRF-RXMQYKEDSA-N 0 0 248.080 0.399 10 0 BCAERN CCCCS(=O)(=O)NCC1(F)CNC1 ZINC000725273327 538104918 /nfs/dbraw/zinc/10/49/18/538104918.db2.gz VOYKQBSBLIEBKL-UHFFFAOYSA-N 0 0 224.301 0.017 10 0 BCAERN C[C@H]1[C@H](NC(=O)C2CC2)CCS1(=O)=O ZINC000307635236 352725069 /nfs/dbraw/zinc/72/50/69/352725069.db2.gz RCVIHYKGUMKRLN-POYBYMJQSA-N 0 0 217.290 0.088 10 0 BCAERN CC(C)Cn1cnnc1-c1c[nH]nc1N ZINC000054526276 187829442 /nfs/dbraw/zinc/82/94/42/187829442.db2.gz VJINEYHSGDOGOF-UHFFFAOYSA-N 0 0 206.253 0.906 10 0 BCAERN O=C([O-])[C@]1(C[N@@H+]2CCCOCC2)CCOC1 ZINC000061934966 187834421 /nfs/dbraw/zinc/83/44/21/187834421.db2.gz HDCCZANGMGFJAR-NSHDSACASA-N 0 0 229.276 0.200 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1(C)C ZINC000307690990 352936600 /nfs/dbraw/zinc/93/66/00/352936600.db2.gz NYSDUWJDJOMVQD-YUMQZZPRSA-N 0 0 201.266 0.695 10 0 BCAERN CNC(=S)N1CCC[C@@](C)(CO)C1 ZINC000307690631 352932772 /nfs/dbraw/zinc/93/27/72/352932772.db2.gz OZYRUNZYMFGPPM-SECBINFHSA-N 0 0 202.323 0.585 10 0 BCAERN C[C@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CC(C)(C)O ZINC000307699535 352975880 /nfs/dbraw/zinc/97/58/80/352975880.db2.gz KIWJMXBNMRIZLP-IUCAKERBSA-N 0 0 215.293 0.942 10 0 BCAERN O[C@@H]1CON(Cc2cccc(Cl)n2)C1 ZINC000306171465 352987338 /nfs/dbraw/zinc/98/73/38/352987338.db2.gz KNKGYYPBFVNXHI-QMMMGPOBSA-N 0 0 214.652 0.843 10 0 BCAERN O=C(CCCCO)NC[C@H]1CCC[C@H]1O ZINC000092175461 538106450 /nfs/dbraw/zinc/10/64/50/538106450.db2.gz WXSYNOSQQKSVFO-NXEZZACHSA-N 0 0 215.293 0.426 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ccccn1 ZINC000085274930 323940953 /nfs/dbraw/zinc/94/09/53/323940953.db2.gz OSHMQQLYKVDOGG-IUCAKERBSA-N 0 0 210.233 0.005 10 0 BCAERN CC[C@@H](O)CN1CCC[S@@](=O)CC1 ZINC000306487508 353019116 /nfs/dbraw/zinc/01/91/16/353019116.db2.gz QANPHOOXWJDXLX-NOZJJQNGSA-N 0 0 205.323 0.212 10 0 BCAERN c1cncc(-c2nc3n(n2)CCNC3)c1 ZINC000218747500 323945007 /nfs/dbraw/zinc/94/50/07/323945007.db2.gz UXFSRFVRGMSLGI-UHFFFAOYSA-N 0 0 201.233 0.443 10 0 BCAERN CCC(C)(C)CCNC(=O)[C@@H](N)CC(N)=O ZINC000638866735 353040558 /nfs/dbraw/zinc/04/05/58/353040558.db2.gz SQUHCLMGVZTQBA-QMMMGPOBSA-N 0 0 229.324 0.132 10 0 BCAERN OC[C@]1(Nc2nccs2)CCOC1 ZINC000306906691 353045281 /nfs/dbraw/zinc/04/52/81/353045281.db2.gz ZRVUJTXWDZCDRU-MRVPVSSYSA-N 0 0 200.263 0.706 10 0 BCAERN O=C([C@@H]1CSC(=O)C1)N1CC(F)C1 ZINC000307015256 353050247 /nfs/dbraw/zinc/05/02/47/353050247.db2.gz NNUNGFTYPVOLBR-YFKPBYRVSA-N 0 0 203.238 0.446 10 0 BCAERN O=S1(=O)CC[C@@H](Sc2c[nH]nn2)C1 ZINC000307728806 353114468 /nfs/dbraw/zinc/11/44/68/353114468.db2.gz FOFOOQBWBCVKLY-RXMQYKEDSA-N 0 0 219.291 0.084 10 0 BCAERN COc1cc(C(=O)c2ccc[nH]2)nn1C ZINC000307525783 353080661 /nfs/dbraw/zinc/08/06/61/353080661.db2.gz IFTICIDKWFMXIQ-UHFFFAOYSA-N 0 0 205.217 0.988 10 0 BCAERN CCS(=O)(=O)N1CC[C@@H](O)C[C@H]1C ZINC000307724210 353097294 /nfs/dbraw/zinc/09/72/94/353097294.db2.gz XNBZLFOTAXGPPF-HTQZYQBOSA-N 0 0 207.295 0.181 10 0 BCAERN CS[C@H]1CC[C@@H]1N1C(=O)CNC1=O ZINC000307753362 353129136 /nfs/dbraw/zinc/12/91/36/353129136.db2.gz VMQJSCBZQAGXNW-WDSKDSINSA-N 0 0 200.263 0.432 10 0 BCAERN Cn1ncn(CC(=O)c2ccccc2)c1=N ZINC000100271811 180853068 /nfs/dbraw/zinc/85/30/68/180853068.db2.gz VBEYOCMWSZJMLY-UHFFFAOYSA-N 0 0 216.244 0.584 10 0 BCAERN COc1cnn(CC[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000308913153 538108783 /nfs/dbraw/zinc/10/87/83/538108783.db2.gz HGPUCQLYQPGFJU-SECBINFHSA-N 0 0 213.237 0.084 10 0 BCAERN CC(=O)NCCNc1ccc(N)cc1F ZINC000036746314 188103990 /nfs/dbraw/zinc/10/39/90/188103990.db2.gz LQPXRCPBHBAAEC-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN N#Cc1ccc(N2C[C@@H]3CC[C@H](O)C[C@@H]3C2)nn1 ZINC000398839045 353166885 /nfs/dbraw/zinc/16/68/85/353166885.db2.gz JPHGFIOFWVSESK-UMNHJUIQSA-N 0 0 244.298 0.945 10 0 BCAERN Nc1ccc(=O)n(CO[C@H]2CCOC2)c1 ZINC000308996779 538110013 /nfs/dbraw/zinc/11/00/13/538110013.db2.gz KDLGCCNLSXAJNL-VIFPVBQESA-N 0 0 210.233 0.194 10 0 BCAERN CC(=O)N[C@@H](C(=O)NCc1ccccc1)N(C)C ZINC000026489617 188109790 /nfs/dbraw/zinc/10/97/90/188109790.db2.gz ZCZMNZXYYPTYJM-GFCCVEGCSA-N 0 0 249.314 0.327 10 0 BCAERN COC(=O)CS(=O)(=O)Nc1ccccc1 ZINC000038890546 188110352 /nfs/dbraw/zinc/11/03/52/188110352.db2.gz QRVNTJWLJVRYKZ-UHFFFAOYSA-N 0 0 229.257 0.601 10 0 BCAERN Cc1nn(C)c(C)c1/C=C/C(=O)NC[C@H](C)O ZINC000035203698 188111537 /nfs/dbraw/zinc/11/15/37/188111537.db2.gz HJPBHMBQEKHMLK-GJIOHYHPSA-N 0 0 237.303 0.547 10 0 BCAERN CC(=O)NCCNc1cc2c(cc1N)CC(=O)N2 ZINC000036746291 188112336 /nfs/dbraw/zinc/11/23/36/188112336.db2.gz SESACAARJIMHOP-UHFFFAOYSA-N 0 0 248.286 0.311 10 0 BCAERN CC(C)N(C)c1ccc(S(N)(=O)=O)cc1N ZINC000036926771 188113510 /nfs/dbraw/zinc/11/35/10/188113510.db2.gz NQARQXHPVGKPCA-UHFFFAOYSA-N 0 0 243.332 0.761 10 0 BCAERN O=C([O-])/C=C/C(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000037648787 188114244 /nfs/dbraw/zinc/11/42/44/188114244.db2.gz HAJFKJFKOGGBBL-CDAZIORVSA-N 0 0 238.287 0.228 10 0 BCAERN Cc1nccc(CNc2ncccc2C(N)=O)n1 ZINC000037999360 188115611 /nfs/dbraw/zinc/11/56/11/188115611.db2.gz PBQPITLLJQYGRF-UHFFFAOYSA-N 0 0 243.270 0.891 10 0 BCAERN Cc1ccccc1NC(=O)Cn1cnc(N)n1 ZINC000037996107 188116174 /nfs/dbraw/zinc/11/61/74/188116174.db2.gz SOVNYWWXODZCML-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN Cc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O ZINC000083428602 188122868 /nfs/dbraw/zinc/12/28/68/188122868.db2.gz SWPOOEHLAWCGIE-UHFFFAOYSA-N 0 0 249.313 0.046 10 0 BCAERN CO[C@@H]1CC=C2C=C([N+](=O)[O-])ON2O1 ZINC000039090709 188118023 /nfs/dbraw/zinc/11/80/23/188118023.db2.gz LRBYHYOKYNJCDQ-ZETCQYMHSA-N 0 0 200.150 0.543 10 0 BCAERN Nc1cc(C[C@@H](O)c2cn[nH]c2)ccn1 ZINC000309112818 538110438 /nfs/dbraw/zinc/11/04/38/538110438.db2.gz PCJRKXCMXNPMBW-SECBINFHSA-N 0 0 204.233 0.663 10 0 BCAERN CCOC(CC(=O)C(=O)OC)OCC ZINC000122017791 538110466 /nfs/dbraw/zinc/11/04/66/538110466.db2.gz HQKACKVCFKZKGI-UHFFFAOYSA-N 0 0 204.222 0.518 10 0 BCAERN Cc1c(N)ccc(=O)n1CCC(C)(C)O ZINC000309107194 538110471 /nfs/dbraw/zinc/11/04/71/538110471.db2.gz MWDIJRUJSIIVII-UHFFFAOYSA-N 0 0 210.277 0.900 10 0 BCAERN Cn1c(CC(N)=S)nc2ncccc21 ZINC000044550707 188123440 /nfs/dbraw/zinc/12/34/40/188123440.db2.gz NOBKRJBFKIMVRX-UHFFFAOYSA-N 0 0 206.274 0.797 10 0 BCAERN CNc1ncccc1S(=O)(=O)N[C@@H]1C[C@@H]1C ZINC000052302459 188126213 /nfs/dbraw/zinc/12/62/13/188126213.db2.gz KBNPGLVNGYPQBE-JGVFFNPUSA-N 0 0 241.316 0.810 10 0 BCAERN Cc1cccc(CCNC(=O)c2nonc2N)c1 ZINC000054432699 188127062 /nfs/dbraw/zinc/12/70/62/188127062.db2.gz BSECIVCPZAAWAP-UHFFFAOYSA-N 0 0 246.270 0.933 10 0 BCAERN CCCn1ncnc1[C@@H](O)c1cn[nH]c1 ZINC000309108189 538110474 /nfs/dbraw/zinc/11/04/74/538110474.db2.gz NAAAXAWCXNVNEB-QMMMGPOBSA-N 0 0 207.237 0.493 10 0 BCAERN Cc1c(N)cccc1C(=O)N1CC[C@@H](O)C1 ZINC000061707155 188128169 /nfs/dbraw/zinc/12/81/69/188128169.db2.gz PNMKOPZGCVFSLI-SECBINFHSA-N 0 0 220.272 0.784 10 0 BCAERN C/C(C(=O)[O-])=C(\C)C(=O)N[C@H]1CCC[N@@H+](C)C1 ZINC000071165625 188130912 /nfs/dbraw/zinc/13/09/12/188130912.db2.gz OGBFWJXKBHMLQF-QROTZFDESA-N 0 0 240.303 0.618 10 0 BCAERN COCC(=O)Cc1nc(-c2ccncc2)no1 ZINC000104061412 188150534 /nfs/dbraw/zinc/15/05/34/188150534.db2.gz GORUKGWLODDUJI-UHFFFAOYSA-N 0 0 233.227 0.890 10 0 BCAERN Nc1cccn(Cc2ccncc2)c1=O ZINC000050445491 188154308 /nfs/dbraw/zinc/15/43/08/188154308.db2.gz VXQSPZVITWSYFG-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN CC(=O)Cn1ccc(-c2cnn(C)c2)n1 ZINC000002538602 188159193 /nfs/dbraw/zinc/15/91/93/188159193.db2.gz OMCMXNMSOZLJST-UHFFFAOYSA-N 0 0 204.233 0.873 10 0 BCAERN CCN1CC[NH+]([C@H](C(=O)[O-])C(C)C)CC1 ZINC000019850732 188174379 /nfs/dbraw/zinc/17/43/79/188174379.db2.gz GBPVDPXRIWJBHJ-JTQLQIEISA-N 0 0 214.309 0.733 10 0 BCAERN CC(C)[C@H](NC(=O)c1cccc(F)n1)C(N)=O ZINC000163067653 188160643 /nfs/dbraw/zinc/16/06/43/188160643.db2.gz OBTVKJXLMAVHAJ-VIFPVBQESA-N 0 0 239.250 0.460 10 0 BCAERN CC(C)N(C)C(=O)CN1CCC(=O)CC1 ZINC000019817388 188173436 /nfs/dbraw/zinc/17/34/36/188173436.db2.gz ODSMFZTZAMOXIR-UHFFFAOYSA-N 0 0 212.293 0.518 10 0 BCAERN CCc1nccc(S(N)(=O)=O)c1OC1CC1 ZINC000095722077 188146508 /nfs/dbraw/zinc/14/65/08/188146508.db2.gz SOJZABHFXDVQBU-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CC(=O)O[C@H]1C[C@@H](c2cccnc2)N(C)C1=O ZINC000098088479 188148689 /nfs/dbraw/zinc/14/86/89/188148689.db2.gz ZCLBVMFGRVMSHK-QWRGUYRKSA-N 0 0 234.255 0.917 10 0 BCAERN C[C@@H](NC(=O)c1cnn(C)c1N)[C@@H]1CCCO1 ZINC000134408805 538112101 /nfs/dbraw/zinc/11/21/01/538112101.db2.gz AXGFHYWKOGFRPA-APPZFPTMSA-N 0 0 238.291 0.300 10 0 BCAERN Cc1nc(N)sc1C(=O)NCCCO ZINC000055171219 188177979 /nfs/dbraw/zinc/17/79/79/188177979.db2.gz KCVADMMABLQPET-UHFFFAOYSA-N 0 0 215.278 0.146 10 0 BCAERN CCOC(=O)[C@@H]1C[C@H]2CCN(C(C)=O)C[C@@H]2N1 ZINC000211654032 188178718 /nfs/dbraw/zinc/17/87/18/188178718.db2.gz ULFICFIHBQPZON-VWYCJHECSA-N 0 0 240.303 0.148 10 0 BCAERN CC(=O)O[C@@H]1OC(=O)[C@H](C)[C@@]1(C)C(C)=O ZINC000238437177 188192447 /nfs/dbraw/zinc/19/24/47/188192447.db2.gz UJNBXNWRTVYPJC-DWFIKQFRSA-N 0 0 214.217 0.664 10 0 BCAERN CN(Cc1ncc[nH]1)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000639013397 353271043 /nfs/dbraw/zinc/27/10/43/353271043.db2.gz MBPXCBZPCZZPGG-ZETCQYMHSA-N 0 0 244.245 0.365 10 0 BCAERN Cc1c[nH]nc1NC(=O)[C@H]1CSCN1 ZINC000129236854 353315566 /nfs/dbraw/zinc/31/55/66/353315566.db2.gz GKVNOTGUEGLQNF-ZCFIWIBFSA-N 0 0 212.278 0.319 10 0 BCAERN Nc1cc(F)ccc1S(=O)(=O)CCO ZINC000130284088 353345369 /nfs/dbraw/zinc/34/53/69/353345369.db2.gz VULSKEIZOZAHDG-UHFFFAOYSA-N 0 0 219.237 0.174 10 0 BCAERN CC[C@@H]1CN=C(NC(C)(C)C(N)=O)S1 ZINC000230005660 353420800 /nfs/dbraw/zinc/42/08/00/353420800.db2.gz CWZKUFUAUBJHFU-ZCFIWIBFSA-N 0 0 215.322 0.721 10 0 BCAERN C[C@](O)(C[N@@H+]1CCSC(C)(C)C1)C(=O)[O-] ZINC000133366190 353417172 /nfs/dbraw/zinc/41/71/72/353417172.db2.gz GHCAGZYXVLCHBA-JTQLQIEISA-N 0 0 233.333 0.649 10 0 BCAERN Cc1nn(C)c(N2CCC(O)CC2)c1N ZINC000036748925 188459741 /nfs/dbraw/zinc/45/97/41/188459741.db2.gz FVNGEBOIOWXQQL-UHFFFAOYSA-N 0 0 210.281 0.272 10 0 BCAERN CC(=O)N[C@H](C(=O)N(CCO)C(C)C)C(C)C ZINC000036793047 188467800 /nfs/dbraw/zinc/46/78/00/188467800.db2.gz WYBSGWMWTNMQMK-NSHDSACASA-N 0 0 244.335 0.376 10 0 BCAERN O=S(=O)(c1c[nH]cn1)N1C[C@H]2CCC[C@H]21 ZINC000577917206 366101829 /nfs/dbraw/zinc/10/18/29/366101829.db2.gz LJOQUGKGNHAYIX-HTQZYQBOSA-N 0 0 227.289 0.583 10 0 BCAERN CN1CCC[C@@H]([N@H+](C)C(C)(C)C(=O)[O-])C1 ZINC000053250782 188482970 /nfs/dbraw/zinc/48/29/70/188482970.db2.gz BCDSUJBYTDPCFR-SECBINFHSA-N 0 0 214.309 0.876 10 0 BCAERN COc1ccc(S(N)(=O)=O)cc1OC1CC1 ZINC000095729309 188500173 /nfs/dbraw/zinc/50/01/73/188500173.db2.gz HJUWCLCXXDXFBM-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN C[C@H]1COCC[C@]1(CC(=O)[O-])[NH+](C)C ZINC000300993672 363269179 /nfs/dbraw/zinc/26/91/79/363269179.db2.gz JQNNSMFDKPPVEG-WCBMZHEXSA-N 0 0 201.266 0.818 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@@H]1CCSC1 ZINC000224740836 363281641 /nfs/dbraw/zinc/28/16/41/363281641.db2.gz MSXYEIFHXDCANM-RFZPGFLSSA-N 0 0 202.304 0.524 10 0 BCAERN CC(=O)NC1CN(C(=O)C(C)(Cl)Cl)C1 ZINC000190480171 188531238 /nfs/dbraw/zinc/53/12/38/188531238.db2.gz QBQXRQDZZPXSRK-UHFFFAOYSA-N 0 0 239.102 0.527 10 0 BCAERN N#CN1CC[C@H](NC(=O)c2ccccc2)C1 ZINC000013529445 181053658 /nfs/dbraw/zinc/05/36/58/181053658.db2.gz TVMSXSKMOZBDQG-NSHDSACASA-N 0 0 215.256 0.972 10 0 BCAERN C[C@H]([NH3+])[C@@]1(CC(=O)[O-])CCOC[C@H]1C ZINC000301020520 363336630 /nfs/dbraw/zinc/33/66/30/363336630.db2.gz NKTCBZKJPPZIDK-KHQFGBGNSA-N 0 0 201.266 0.851 10 0 BCAERN NC1=NC(=O)OC12CCC1(CC2)OCCO1 ZINC000301027786 363340161 /nfs/dbraw/zinc/34/01/61/363340161.db2.gz QCKASWAGABTXIU-UHFFFAOYSA-N 0 0 226.232 0.550 10 0 BCAERN Cn1c(Cl)cnc1[C@H]1OC(=O)N=C1N ZINC000301031422 363357763 /nfs/dbraw/zinc/35/77/63/363357763.db2.gz RMXKSNNNRCPIGM-BYPYZUCNSA-N 0 0 214.612 0.622 10 0 BCAERN Cn1c(Cl)cnc1[C@@H]1COC(=O)N1 ZINC000301040332 363368716 /nfs/dbraw/zinc/36/87/16/363368716.db2.gz VYOGKBSYODLVQB-BYPYZUCNSA-N 0 0 201.613 0.854 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2cc(C)n(C)n2)C1 ZINC000344702033 354352167 /nfs/dbraw/zinc/35/21/67/354352167.db2.gz FIFPDEUTTZFHJF-NWDGAFQWSA-N 0 0 239.319 0.310 10 0 BCAERN Cn1cc([C@H](NN)c2cscn2)cn1 ZINC000229645732 354387337 /nfs/dbraw/zinc/38/73/37/354387337.db2.gz DLAANJMIUHBPQX-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN NS(=O)(=O)[C@@H]1CCc2cc(O)ccc2C1 ZINC000521400730 259455534 /nfs/dbraw/zinc/45/55/34/259455534.db2.gz CNTHLDRMHZJWQG-SNVBAGLBSA-N 0 0 227.285 0.538 10 0 BCAERN CCOC1CN(C(=O)N[C@H]2CCO[C@@H]2C)C1 ZINC000334797684 354552175 /nfs/dbraw/zinc/55/21/75/354552175.db2.gz KEASDKFTILOIRM-SCZZXKLOSA-N 0 0 228.292 0.594 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CCOC(C)C)C1 ZINC000345476448 354663877 /nfs/dbraw/zinc/66/38/77/354663877.db2.gz COQZRQILCVBQJJ-GHMZBOCLSA-N 0 0 245.319 0.410 10 0 BCAERN O=C(C1CSC1)N1CC[C@@H](CCO)C1 ZINC000631987544 363425625 /nfs/dbraw/zinc/42/56/25/363425625.db2.gz IJKHGPCMAYNGAS-QMMMGPOBSA-N 0 0 215.318 0.580 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1ccnc(C#N)n1 ZINC000389583277 355216456 /nfs/dbraw/zinc/21/64/56/355216456.db2.gz ICAFWESMDYNOIL-SFYZADRCSA-N 0 0 204.233 0.359 10 0 BCAERN COCc1nc(CN2CC(C)(O)C2)cs1 ZINC000639253434 355291470 /nfs/dbraw/zinc/29/14/70/355291470.db2.gz GABAATWXZJUPGF-UHFFFAOYSA-N 0 0 228.317 0.856 10 0 BCAERN CNC(=O)[C@@H]1CCN(C(=O)OC(C)C)C1 ZINC000398574612 355377576 /nfs/dbraw/zinc/37/75/76/355377576.db2.gz QMDMUMLJEPOURL-MRVPVSSYSA-N 0 0 214.265 0.599 10 0 BCAERN COc1n[nH]c(NC(=O)OC(C)C)n1 ZINC000129619171 355361470 /nfs/dbraw/zinc/36/14/70/355361470.db2.gz LUOLYSUZQJBFEF-UHFFFAOYSA-N 0 0 200.198 0.770 10 0 BCAERN NC(=[NH2+])NC[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000028235952 181188974 /nfs/dbraw/zinc/18/89/74/181188974.db2.gz OKHANULJVRAQCF-SECBINFHSA-N 0 0 221.260 0.413 10 0 BCAERN CN1C(=O)CC[C@H](Nc2cccnn2)C1=O ZINC000084407154 355362533 /nfs/dbraw/zinc/36/25/33/355362533.db2.gz OHSVFEZIJLACOU-ZETCQYMHSA-N 0 0 220.232 0.036 10 0 BCAERN CN(C1CCC1)S(=O)(=O)[C@@H]1CCCOC1 ZINC000336005623 134049069 /nfs/dbraw/zinc/04/90/69/134049069.db2.gz BCELTBAJHDNOGV-SNVBAGLBSA-N 0 0 233.333 0.980 10 0 BCAERN CCCOCC(=O)N[C@@H]1CC[N@H+](CC)C1 ZINC000389165853 355740610 /nfs/dbraw/zinc/74/06/10/355740610.db2.gz MOONCEKQXBIOKV-SNVBAGLBSA-N 0 0 214.309 0.623 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000223645570 491084034 /nfs/dbraw/zinc/08/40/34/491084034.db2.gz DGTCFRWDICEOCS-RKDXNWHRSA-N 0 0 215.293 0.831 10 0 BCAERN C=CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000035161264 355859944 /nfs/dbraw/zinc/85/99/44/355859944.db2.gz ZIBCTHFQRIEHJS-UHFFFAOYSA-N 0 0 203.201 0.981 10 0 BCAERN O=C1CCC(=O)N1Cc1nnsc1Cl ZINC000035163556 355862082 /nfs/dbraw/zinc/86/20/82/355862082.db2.gz WFSUTUIILBMLST-UHFFFAOYSA-N 0 0 231.664 0.841 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1nccn(C)c1=O ZINC000399236077 355868476 /nfs/dbraw/zinc/86/84/76/355868476.db2.gz DWOWTJKYPSMWMH-DTWKUNHWSA-N 0 0 223.276 0.130 10 0 BCAERN CC(=O)N[C@@H]1CCN(c2nsnc2Cl)C1 ZINC000160310957 355871680 /nfs/dbraw/zinc/87/16/80/355871680.db2.gz FDZOLMXKKHGHAA-ZCFIWIBFSA-N 0 0 246.723 0.906 10 0 BCAERN NC(=O)C1CCN(C(=O)C2CCC2)CC1 ZINC000036310148 181216633 /nfs/dbraw/zinc/21/66/33/181216633.db2.gz JLFSMHZIHGAECU-UHFFFAOYSA-N 0 0 210.277 0.510 10 0 BCAERN Cn1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000226139921 358499027 /nfs/dbraw/zinc/49/90/27/358499027.db2.gz UPRPYWLJRAMKNN-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223462276 355929891 /nfs/dbraw/zinc/92/98/91/355929891.db2.gz DBICCLLZUMKENH-WDSKDSINSA-N 0 0 201.251 0.096 10 0 BCAERN CC(C)=CC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000282166198 191903381 /nfs/dbraw/zinc/90/33/81/191903381.db2.gz QMECHYGNAQSUGP-BDAKNGLRSA-N 0 0 210.277 0.736 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@@H](C)[C@H]1C ZINC000167410437 355992641 /nfs/dbraw/zinc/99/26/41/355992641.db2.gz PEKXLTWRPUCTAL-AEJSXWLSSA-N 0 0 215.293 0.905 10 0 BCAERN NC(=O)CC[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038028005 181222631 /nfs/dbraw/zinc/22/26/31/181222631.db2.gz XGFMBIZJMQVVSN-QMMMGPOBSA-N 0 0 214.265 0.191 10 0 BCAERN NC(=O)CCCn1cnc2cc(N)ccc21 ZINC000052853080 181223183 /nfs/dbraw/zinc/22/31/83/181223183.db2.gz LPFGLVOWVQFIFX-UHFFFAOYSA-N 0 0 218.260 0.884 10 0 BCAERN NC(=O)CCNC(=O)c1c[nH]c2ccccc12 ZINC000036166219 181225601 /nfs/dbraw/zinc/22/56/01/181225601.db2.gz IFAKUGHVSBPKHI-UHFFFAOYSA-N 0 0 231.255 0.773 10 0 BCAERN NC(=O)CCNC(=O)c1ccc(N)c(F)c1 ZINC000054405480 181225899 /nfs/dbraw/zinc/22/58/99/181225899.db2.gz ONHPUGARVWOLCC-UHFFFAOYSA-N 0 0 225.223 0.013 10 0 BCAERN NC(=O)CCn1c2ccc(N)cc2oc1=O ZINC000048671119 181227928 /nfs/dbraw/zinc/22/79/28/181227928.db2.gz UTKCISUTIMVJLF-UHFFFAOYSA-N 0 0 221.216 0.052 10 0 BCAERN NC(=O)CCn1c(N)cc2ccccc2c1=O ZINC000036748892 181227974 /nfs/dbraw/zinc/22/79/74/181227974.db2.gz KRHFDVMWPRPYOB-UHFFFAOYSA-N 0 0 231.255 0.459 10 0 BCAERN NC(=O)CN1CC(F)(F)C(F)(F)C1 ZINC000307041216 181230420 /nfs/dbraw/zinc/23/04/20/181230420.db2.gz KFPYKNRRAHIVIZ-UHFFFAOYSA-N 0 0 200.135 0.058 10 0 BCAERN NC(=O)CN1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000249575684 181232583 /nfs/dbraw/zinc/23/25/83/181232583.db2.gz PMSLVDOSPMLZNS-UWVGGRQHSA-N 0 0 240.328 0.241 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1ccc(Cl)cc1 ZINC000037481747 181242232 /nfs/dbraw/zinc/24/22/32/181242232.db2.gz JOZBTYPZYDWXFA-MRVPVSSYSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)C[C@H]1OCCN(Cc2ccccc2)C1=O ZINC000095952790 181246688 /nfs/dbraw/zinc/24/66/88/181246688.db2.gz HOMBLYSTMQIKEL-LLVKDONJSA-N 0 0 248.282 0.289 10 0 BCAERN NC(=O)Cc1ccc2nc(N)sc2c1 ZINC000041630039 181247639 /nfs/dbraw/zinc/24/76/39/181247639.db2.gz IXEKEQIXCSPQMA-UHFFFAOYSA-N 0 0 207.258 0.906 10 0 BCAERN NC(=O)NC(=O)CCSc1ccc(N)nc1 ZINC000037192181 181254057 /nfs/dbraw/zinc/25/40/57/181254057.db2.gz JBLGMCHRNMQUNI-UHFFFAOYSA-N 0 0 240.288 0.341 10 0 BCAERN NC(=O)NC(=O)CCSc1ccncc1N ZINC000037189747 181254821 /nfs/dbraw/zinc/25/48/21/181254821.db2.gz VYAZIZVOTWCXNA-UHFFFAOYSA-N 0 0 240.288 0.341 10 0 BCAERN NC(=O)NC(=O)c1ccc(Cl)c(N)c1 ZINC000082697302 181255624 /nfs/dbraw/zinc/25/56/24/181255624.db2.gz DEQUMBGMMSDUNN-UHFFFAOYSA-N 0 0 213.624 0.731 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000127992429 324798568 /nfs/dbraw/zinc/79/85/68/324798568.db2.gz JMAZMQKBOZRLIJ-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN NC(=O)NN1Cc2ccccc2CC1=O ZINC000003602098 181258909 /nfs/dbraw/zinc/25/89/09/181258909.db2.gz OXQPATYLTQYJOS-UHFFFAOYSA-N 0 0 205.217 0.155 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCSC[C@@H]2CO)C1 ZINC000336126549 134092973 /nfs/dbraw/zinc/09/29/73/134092973.db2.gz NKQJPTXOWYXMBZ-ZJUUUORDSA-N 0 0 244.360 0.858 10 0 BCAERN NC(=O)[C@@H](N)c1c(F)cccc1Cl ZINC000037460222 181264408 /nfs/dbraw/zinc/26/44/08/181264408.db2.gz CZVAMSWDZMHISZ-ZETCQYMHSA-N 0 0 202.616 0.964 10 0 BCAERN NC(=O)[C@@H](N)c1ccc(Br)s1 ZINC000048701897 181265008 /nfs/dbraw/zinc/26/50/08/181265008.db2.gz QYOATGBRUJQCTB-YFKPBYRVSA-N 0 0 235.106 0.996 10 0 BCAERN NC(=O)[C@@H](O)C1CCN(CC(F)(F)F)CC1 ZINC000299747308 181266440 /nfs/dbraw/zinc/26/64/40/181266440.db2.gz COLPBXQFGCXOFI-ZETCQYMHSA-N 0 0 240.225 0.107 10 0 BCAERN NC(=O)[C@@H](O)c1c(F)cccc1Cl ZINC000039393244 181266797 /nfs/dbraw/zinc/26/67/97/181266797.db2.gz SRYYLXDOTXDYQW-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN NC(=O)[C@@H]1CCCCN1Cc1ccc(O)c(N)c1 ZINC000042403923 181267478 /nfs/dbraw/zinc/26/74/78/181267478.db2.gz QFYHCQHWMSFXPM-NSHDSACASA-N 0 0 249.314 0.814 10 0 BCAERN NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C(=O)[O-])cc1 ZINC000021043981 181269364 /nfs/dbraw/zinc/26/93/64/181269364.db2.gz SLQMCBPDRUQFQB-NSHDSACASA-N 0 0 248.282 0.835 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(N)cc1F ZINC000020474822 181270824 /nfs/dbraw/zinc/27/08/24/181270824.db2.gz HBJIHVOOPKUDCZ-JTQLQIEISA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(N)nc1 ZINC000020294051 181271106 /nfs/dbraw/zinc/27/11/06/181271106.db2.gz NGPKWJSGTSLNNC-QMMMGPOBSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@@H]1COCCN1Cc1ccccc1F ZINC000092228801 181271872 /nfs/dbraw/zinc/27/18/72/181271872.db2.gz AWVPFZVYCHGHFJ-NSHDSACASA-N 0 0 238.262 0.512 10 0 BCAERN [NH3+]CC(=O)[C@@H]1CCO[C@]2(CCSC2)C1 ZINC000167762104 356436929 /nfs/dbraw/zinc/43/69/29/356436929.db2.gz GRNIRPRDUBUTRO-PSASIEDQSA-N 0 0 215.318 0.817 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@H]2C[C@H]2C2CC2)C1 ZINC000190493232 356446086 /nfs/dbraw/zinc/44/60/86/356446086.db2.gz TVWGDXICPGSVOJ-QWRGUYRKSA-N 0 0 222.288 0.379 10 0 BCAERN CCCn1ncc(NN)c(Cl)c1=O ZINC000167889160 356465796 /nfs/dbraw/zinc/46/57/96/356465796.db2.gz WSKAOHXULIHUEV-UHFFFAOYSA-N 0 0 202.645 0.592 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)C1(C)CC1 ZINC000420720444 192256102 /nfs/dbraw/zinc/25/61/02/192256102.db2.gz BOPUVINWWDYHKS-IUCAKERBSA-N 0 0 233.333 0.714 10 0 BCAERN NC(=O)[C@]1(NCC2CC2)COc2cc(O)ccc21 ZINC000038000892 181284717 /nfs/dbraw/zinc/28/47/17/181284717.db2.gz VTGXRODYZNUWAQ-ZDUSSCGKSA-N 0 0 248.282 0.465 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ncnc(Cl)c1N ZINC000062362313 181281839 /nfs/dbraw/zinc/28/18/39/181281839.db2.gz OOFUUSCLCBRALI-RXMQYKEDSA-N 0 0 241.682 0.166 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ncccc1N ZINC000020294102 181281941 /nfs/dbraw/zinc/28/19/41/181281941.db2.gz LRPZKDFXMAYQGB-MRVPVSSYSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@H]1CCCN1c1cncc(Cl)n1 ZINC000043537534 181282304 /nfs/dbraw/zinc/28/23/04/181282304.db2.gz KFEANEVDHQCBIL-ZCFIWIBFSA-N 0 0 226.667 0.584 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)c1cccc(N)c1 ZINC000020294009 181282467 /nfs/dbraw/zinc/28/24/67/181282467.db2.gz FYPNMGQHAQBYPD-SNVBAGLBSA-N 0 0 233.271 0.359 10 0 BCAERN NC(=O)[C@H]1COCCN1[C@H]1C=CCCC1 ZINC000092228635 181283854 /nfs/dbraw/zinc/28/38/54/181283854.db2.gz CWFSOCWZZIMRAR-VHSXEESVSA-N 0 0 210.277 0.281 10 0 BCAERN CCC(F)(F)CN1CCC[C@@](O)(C(N)=O)C1 ZINC000639637599 356550218 /nfs/dbraw/zinc/55/02/18/356550218.db2.gz DXMSGBWYHBWCNU-VIFPVBQESA-N 0 0 236.262 0.344 10 0 BCAERN NC(=O)c1cc(Br)ncn1 ZINC000095709462 181286992 /nfs/dbraw/zinc/28/69/92/181286992.db2.gz UCXQJKCIOTUTKV-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN C[C@@H]1C[C@H](N(C)CC(F)(F)CN)CO1 ZINC000401368347 538468938 /nfs/dbraw/zinc/46/89/38/538468938.db2.gz BFPAWGZYMBOPNW-SFYZADRCSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@H](c1ccc2[nH]c(=O)[nH]c2c1)S(N)(=O)=O ZINC000050350459 538469855 /nfs/dbraw/zinc/46/98/55/538469855.db2.gz QUKHCBQWKRDDPP-RXMQYKEDSA-N 0 0 241.272 0.206 10 0 BCAERN O=C([O-])Cc1csc([C@H]2CC[NH2+]C2)n1 ZINC000083297571 538466418 /nfs/dbraw/zinc/46/64/18/538466418.db2.gz FOTOLLXFDSHREG-LURJTMIESA-N 0 0 212.274 0.847 10 0 BCAERN CC(C)N1C[C@H](C(=O)OC(C)(C)C)NCC1=O ZINC000675056935 538479457 /nfs/dbraw/zinc/47/94/57/538479457.db2.gz ZGCIXLZYGMLCHW-SECBINFHSA-N 0 0 242.319 0.537 10 0 BCAERN Cc1cc(C)c(C(=O)N2CCNC(=O)[C@@H]2C)[nH]1 ZINC000153548122 363545367 /nfs/dbraw/zinc/54/53/67/363545367.db2.gz SUXRADLLDQYOQF-VIFPVBQESA-N 0 0 235.287 0.592 10 0 BCAERN Nc1c(-c2cncs2)cnn1CCO ZINC000675055540 538475687 /nfs/dbraw/zinc/47/56/87/538475687.db2.gz VGANQSRSJAELLL-UHFFFAOYSA-N 0 0 210.262 0.581 10 0 BCAERN CC(C)[C@@H](C)C(=O)N1CCOC(=O)N1 ZINC000675055673 538476433 /nfs/dbraw/zinc/47/64/33/538476433.db2.gz ZGAMDLXRUGXVFT-SSDOTTSWSA-N 0 0 200.238 0.762 10 0 BCAERN CCN1C[C@H](C(=O)OC(C)(C)C)NCC1=O ZINC000675055944 538477253 /nfs/dbraw/zinc/47/72/53/538477253.db2.gz DZJSJCBKEPIFQT-MRVPVSSYSA-N 0 0 228.292 0.148 10 0 BCAERN CC(=O)CCn1cc(COCCCO)nn1 ZINC000675055950 538477333 /nfs/dbraw/zinc/47/73/33/538477333.db2.gz FAWSTUQVVOLJBP-UHFFFAOYSA-N 0 0 227.264 0.156 10 0 BCAERN C[C@@H](O)[C@H]([NH3+])c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056376 538478237 /nfs/dbraw/zinc/47/82/37/538478237.db2.gz OVLAYJRNVGZGHF-ANLVUFKYSA-N 0 0 235.243 0.642 10 0 BCAERN N[S@](=O)C[C@@H]1CCC2(CCOCC2)CO1 ZINC000675068435 538496235 /nfs/dbraw/zinc/49/62/35/538496235.db2.gz XQBUFFFFRXHQBW-BJOHPYRUSA-N 0 0 233.333 0.585 10 0 BCAERN C[C@H](NC(=O)c1ccccn1)C(N)=S ZINC000040351903 356651964 /nfs/dbraw/zinc/65/19/64/356651964.db2.gz ZASCKDOFHGFZMO-LURJTMIESA-N 0 0 209.274 0.486 10 0 BCAERN O=c1c(-c2ccc(F)cc2)cnc2n1[C@H](O)CN2 ZINC000675062415 538488554 /nfs/dbraw/zinc/48/85/54/538488554.db2.gz DRMPMFNUAAVHPL-SNVBAGLBSA-N 0 0 247.229 0.966 10 0 BCAERN COC(=O)c1cnc(Cn2cc(C=O)cn2)cn1 ZINC000675066512 538492517 /nfs/dbraw/zinc/49/25/17/538492517.db2.gz PYHWLFBDWHBMNY-UHFFFAOYSA-N 0 0 246.226 0.321 10 0 BCAERN CCN1CCO[C@@H](CNc2ccncc2C#N)C1 ZINC000399394505 356657935 /nfs/dbraw/zinc/65/79/35/356657935.db2.gz UKRASEUFEPDAPI-LBPRGKRZSA-N 0 0 246.314 0.508 10 0 BCAERN COC(=O)CCCn1cc(C)c(C=O)n1 ZINC000675067436 538494409 /nfs/dbraw/zinc/49/44/09/538494409.db2.gz GCUIOKOGGNAOPI-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN COC(=O)CCCn1nc(C=O)cc1C ZINC000675069703 538499395 /nfs/dbraw/zinc/49/93/95/538499395.db2.gz ZZMJLGVOJQXRGQ-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN COCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]12 ZINC000675070166 538500186 /nfs/dbraw/zinc/50/01/86/538500186.db2.gz MVWGONGXBKZIHF-AXTSPUMRSA-N 0 0 213.277 0.156 10 0 BCAERN COCCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]12 ZINC000675070281 538500749 /nfs/dbraw/zinc/50/07/49/538500749.db2.gz NSNWULTZQXUOJU-XWLWVQCSSA-N 0 0 227.304 0.546 10 0 BCAERN COC(=O)[C@@H]1CCCC[C@@H]1[S@@](N)=O ZINC000675070543 538501534 /nfs/dbraw/zinc/50/15/34/538501534.db2.gz BBYXFQYNSXHEHR-HHSDFAELSA-N 0 0 205.279 0.341 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([S@](N)=O)C1 ZINC000675071090 538501909 /nfs/dbraw/zinc/50/19/09/538501909.db2.gz GYXAIZLHFDRWFK-NZFNHWASSA-N 0 0 234.321 0.618 10 0 BCAERN CCOC(=O)C(=O)NC1(c2ncon2)CCC1 ZINC000675076769 538511530 /nfs/dbraw/zinc/51/15/30/538511530.db2.gz QQIVDEPKZNJLOO-UHFFFAOYSA-N 0 0 239.231 0.128 10 0 BCAERN COC[C@@H](CNC(=O)C(=O)OC)C(C)C ZINC000675073062 538504934 /nfs/dbraw/zinc/50/49/34/538504934.db2.gz QDYXWNNCLDLFSO-MRVPVSSYSA-N 0 0 217.265 0.194 10 0 BCAERN CCCS(=O)(=O)[N-]c1nc(C[NH3+])cs1 ZINC000675073362 538505104 /nfs/dbraw/zinc/50/51/04/538505104.db2.gz NTMXHFJLIJJVGS-UHFFFAOYSA-N 0 0 235.334 0.754 10 0 BCAERN Cc1cc(N2CC[NH2+]C[C@H]2C)nc(C(=O)[O-])n1 ZINC000675073913 538506612 /nfs/dbraw/zinc/50/66/12/538506612.db2.gz VOPBPECTHDTLSI-MRVPVSSYSA-N 0 0 236.275 0.281 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1C[C@@H]2OCC[C@H]2N1 ZINC000675074020 538506976 /nfs/dbraw/zinc/50/69/76/538506976.db2.gz QBQWPQLUEWVORV-VGMNWLOBSA-N 0 0 213.277 0.848 10 0 BCAERN CCOC(=O)N1CCC2(CC1)OCCC2=O ZINC000675069332 538498115 /nfs/dbraw/zinc/49/81/15/538498115.db2.gz GYBVVJFLPGSXMS-UHFFFAOYSA-N 0 0 227.260 0.967 10 0 BCAERN CCOC(=O)c1noc(-c2cnns2)n1 ZINC000083592977 538515001 /nfs/dbraw/zinc/51/50/01/538515001.db2.gz TXWFRUSBHZKFAV-UHFFFAOYSA-N 0 0 226.217 0.765 10 0 BCAERN C[C@@H](O)CN1c2ccc(N)cc2CC1=O ZINC000083676767 538516470 /nfs/dbraw/zinc/51/64/70/538516470.db2.gz GGRGWHGJKCHWFN-SSDOTTSWSA-N 0 0 206.245 0.539 10 0 BCAERN Cn1cc(CN2CCC[C@@H]([NH3+])C2)c(C(=O)[O-])n1 ZINC000675081031 538520319 /nfs/dbraw/zinc/52/03/19/538520319.db2.gz ZXYHYWXICJFVQH-SECBINFHSA-N 0 0 238.291 0.041 10 0 BCAERN Cn1cc(CN2CCC([NH3+])CC2)c(C(=O)[O-])n1 ZINC000675080998 538521451 /nfs/dbraw/zinc/52/14/51/538521451.db2.gz ZDFDZGVBUVURPE-UHFFFAOYSA-N 0 0 238.291 0.041 10 0 BCAERN COCN1CCc2ccc(N)cc2C1=O ZINC000083748930 538521722 /nfs/dbraw/zinc/52/17/22/538521722.db2.gz LFUCSQMDXYFGEC-UHFFFAOYSA-N 0 0 206.245 0.871 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@@H](n2cccn2)C1 ZINC000086626754 538558220 /nfs/dbraw/zinc/55/82/20/538558220.db2.gz METFWPDHRGEFFF-PSASIEDQSA-N 0 0 209.249 0.651 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1cc(CC)cn1 ZINC000402001391 538553874 /nfs/dbraw/zinc/55/38/74/538553874.db2.gz DXAKCWZPDSRSDX-VIFPVBQESA-N 0 0 211.265 0.336 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H](n2ccnc2)C1 ZINC000086604636 538557071 /nfs/dbraw/zinc/55/70/71/538557071.db2.gz FSWRQFBYYDAGGJ-WPRPVWTQSA-N 0 0 209.249 0.780 10 0 BCAERN O=C([O-])c1csc(CN2CC[NH2+]CC2)n1 ZINC000084149709 538526728 /nfs/dbraw/zinc/52/67/28/538526728.db2.gz VZVQUXPITNFFAE-UHFFFAOYSA-N 0 0 227.289 0.247 10 0 BCAERN CCOCc1ncc(C(=O)OCC)c(=O)[nH]1 ZINC000084065052 538527761 /nfs/dbraw/zinc/52/77/61/538527761.db2.gz JZTMVFSHMNZNDH-UHFFFAOYSA-N 0 0 226.232 0.895 10 0 BCAERN Cn1nc(CS(N)(=O)=O)c2ccccc21 ZINC000084242856 538528499 /nfs/dbraw/zinc/52/84/99/538528499.db2.gz HASINPLKOPROIX-UHFFFAOYSA-N 0 0 225.273 0.362 10 0 BCAERN Nc1cccn(CCOC(F)(F)F)c1=O ZINC000084178142 538529554 /nfs/dbraw/zinc/52/95/54/538529554.db2.gz KGMBYYCFDIIFPF-UHFFFAOYSA-N 0 0 222.166 0.967 10 0 BCAERN CCOC(=O)c1noc(Cn2cccn2)n1 ZINC000314335318 538594344 /nfs/dbraw/zinc/59/43/44/538594344.db2.gz DPTLVKSDGJNZCK-UHFFFAOYSA-N 0 0 222.204 0.491 10 0 BCAERN O=C1NCC[C@@H]1Cc1ccc(CO)cc1 ZINC000133832448 538607412 /nfs/dbraw/zinc/60/74/12/538607412.db2.gz IBYVSEAWEJEDSO-LLVKDONJSA-N 0 0 205.257 0.858 10 0 BCAERN COc1ncccc1Cn1cnc(N)n1 ZINC000087415024 538566705 /nfs/dbraw/zinc/56/67/05/538566705.db2.gz FCUDPXXZVJPOHD-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CCS(=O)(=O)CCn1cc(N)c(C)n1 ZINC000135862634 538616976 /nfs/dbraw/zinc/61/69/76/538616976.db2.gz QJKVQRVMKCDFQR-UHFFFAOYSA-N 0 0 217.294 0.208 10 0 BCAERN N[C@]1(c2nnn[n-]2)CC[N@H+](Cc2ccccc2)C1 ZINC000040396982 356754127 /nfs/dbraw/zinc/75/41/27/356754127.db2.gz PVLOPNZHHIQYPF-GFCCVEGCSA-N 0 0 244.302 0.260 10 0 BCAERN C[C@@H](C(=O)N(C)C)N1C[C@@H](C)O[C@H](C)C1 ZINC000041363473 357028979 /nfs/dbraw/zinc/02/89/79/357028979.db2.gz RJQDASFRRUNGIB-BBBLOLIVSA-N 0 0 214.309 0.572 10 0 BCAERN NC(=O)CNc1cc(Br)ncn1 ZINC000160527751 357036009 /nfs/dbraw/zinc/03/60/09/357036009.db2.gz UMLQYTYEHBRNBV-UHFFFAOYSA-N 0 0 231.053 0.136 10 0 BCAERN O=Cc1cc(N2CCS(=O)(=O)CC2)cs1 ZINC000160530702 357036877 /nfs/dbraw/zinc/03/68/77/357036877.db2.gz UWZAQBSNDZVWLD-UHFFFAOYSA-N 0 0 245.325 0.795 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000324600947 357048800 /nfs/dbraw/zinc/04/88/00/357048800.db2.gz IURYWIPOUABIAF-RGOKHQFPSA-N 0 0 227.304 0.402 10 0 BCAERN O=Cc1cc(N2CC(=O)NC(=O)C2)cs1 ZINC000160564800 357071767 /nfs/dbraw/zinc/07/17/67/357071767.db2.gz WXCPIYMLVJGKNS-UHFFFAOYSA-N 0 0 224.241 0.023 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cn[nH]c1 ZINC000040445258 357139283 /nfs/dbraw/zinc/13/92/83/357139283.db2.gz YIHNIGLKYKPTCP-RKDXNWHRSA-N 0 0 209.249 0.443 10 0 BCAERN NC(=O)c1cc(N)ccc1NCCn1cccn1 ZINC000042543344 181290277 /nfs/dbraw/zinc/29/02/77/181290277.db2.gz ADJWQWWXTXTLGH-UHFFFAOYSA-N 0 0 245.286 0.676 10 0 BCAERN NC(=O)c1cc(N)cnc1N1CCCC1 ZINC000042138196 181290299 /nfs/dbraw/zinc/29/02/99/181290299.db2.gz PLJGAOAOTJLFQP-UHFFFAOYSA-N 0 0 206.249 0.363 10 0 BCAERN Cc1nn(C)c(C[C@@H](O)[C@@H](C)O)c1Cl ZINC000300036912 357173954 /nfs/dbraw/zinc/17/39/54/357173954.db2.gz DTTDFRCCOVUYNM-HTRCEHHLSA-N 0 0 218.684 0.666 10 0 BCAERN C[C@@H]1CN(c2cc(N)ns2)CC[C@H]1O ZINC000300030895 357174086 /nfs/dbraw/zinc/17/40/86/357174086.db2.gz LUTRCGDWVVSQLR-RNFRBKRXSA-N 0 0 213.306 0.932 10 0 BCAERN c1ncn(Cc2nc(-c3ccccn3)n[nH]2)n1 ZINC000026440566 357118000 /nfs/dbraw/zinc/11/80/00/357118000.db2.gz GPTNRWIERGGEMQ-UHFFFAOYSA-N 0 0 227.231 0.507 10 0 BCAERN CCNS(=O)(=O)c1ccccc1NN ZINC000035353558 357194182 /nfs/dbraw/zinc/19/41/82/357194182.db2.gz BPLCUQDMUSMVAZ-UHFFFAOYSA-N 0 0 215.278 0.270 10 0 BCAERN O=C(c1cccnc1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404015307 357217401 /nfs/dbraw/zinc/21/74/01/357217401.db2.gz RFCACNNUTMJIGT-RYUDHWBXSA-N 0 0 247.298 0.285 10 0 BCAERN Cc1ccc(S(=O)(=O)NN)cc1F ZINC000035431028 357241259 /nfs/dbraw/zinc/24/12/59/357241259.db2.gz DYPMWPMAHBPQBR-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN C[C@H](CN1C(=O)CCCC1=O)C(N)=S ZINC000035328333 357178357 /nfs/dbraw/zinc/17/83/57/357178357.db2.gz YICOVEVJBWCVLM-ZCFIWIBFSA-N 0 0 214.290 0.448 10 0 BCAERN CC(C)SCC(=O)N[C@@H]1C[C@H]1CO ZINC000393219426 357279659 /nfs/dbraw/zinc/27/96/59/357279659.db2.gz OKIHLXCBQWROOP-JGVFFNPUSA-N 0 0 203.307 0.625 10 0 BCAERN CC(C)SCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393319857 357280701 /nfs/dbraw/zinc/28/07/01/357280701.db2.gz FLZFWOVWRLVZBO-BDAKNGLRSA-N 0 0 244.360 0.911 10 0 BCAERN COC(=O)[C@H]1CCCN1c1ccc(C)nn1 ZINC000050070749 357312163 /nfs/dbraw/zinc/31/21/63/357312163.db2.gz OGZLTNHNGMIPGQ-SECBINFHSA-N 0 0 221.260 0.927 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cccn1C ZINC000260914127 538853977 /nfs/dbraw/zinc/85/39/77/538853977.db2.gz FHWPTVJAIXSOBC-UHFFFAOYSA-N 0 0 220.232 0.987 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccc(C)cn1 ZINC000260982131 538855143 /nfs/dbraw/zinc/85/51/43/538855143.db2.gz QJMBDEGJJXCJIC-UHFFFAOYSA-N 0 0 218.216 0.962 10 0 BCAERN COC(=O)CNC[C@@H](O)c1cccc(C)c1 ZINC000261165858 538857466 /nfs/dbraw/zinc/85/74/66/538857466.db2.gz YKCCKTUBPAOYDL-LLVKDONJSA-N 0 0 223.272 0.791 10 0 BCAERN NC(=O)c1cc(NCc2cn[nH]c2)ccn1 ZINC000038006518 181291504 /nfs/dbraw/zinc/29/15/04/181291504.db2.gz RJSKCCWLMMMNRK-UHFFFAOYSA-N 0 0 217.232 0.516 10 0 BCAERN COC(=O)c1nn(C)c(OC)c1Br ZINC000261088888 538859167 /nfs/dbraw/zinc/85/91/67/538859167.db2.gz WWPOKYLLLFAGOU-UHFFFAOYSA-N 0 0 249.064 0.978 10 0 BCAERN C[C@@H](CC(F)(F)F)NC(=O)[C@@H]1CNC(=O)C1 ZINC000231753207 357625276 /nfs/dbraw/zinc/62/52/76/357625276.db2.gz ZTNFZDWMNWZGQI-WDSKDSINSA-N 0 0 238.209 0.580 10 0 BCAERN CCCSCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188922270 357590115 /nfs/dbraw/zinc/59/01/15/357590115.db2.gz MWYVLTAHBPRQEP-SECBINFHSA-N 0 0 244.360 0.867 10 0 BCAERN CCCOCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188841165 357590899 /nfs/dbraw/zinc/59/08/99/357590899.db2.gz QSXZMQNWMMMDLP-SECBINFHSA-N 0 0 228.292 0.150 10 0 BCAERN CCCOCC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188841141 357591585 /nfs/dbraw/zinc/59/15/85/357591585.db2.gz QSXZMQNWMMMDLP-VIFPVBQESA-N 0 0 228.292 0.150 10 0 BCAERN Cc1cnc(C(=O)N2CCCNC(=O)[C@H]2C)cn1 ZINC000188895313 357595558 /nfs/dbraw/zinc/59/55/58/357595558.db2.gz RCGBBJURBGXCRJ-SECBINFHSA-N 0 0 248.286 0.136 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@@H](C)CC1 ZINC000063273869 357604158 /nfs/dbraw/zinc/60/41/58/357604158.db2.gz RFQHHDDGRILMHC-RKDXNWHRSA-N 0 0 227.308 0.692 10 0 BCAERN CS[C@H](C)CC(=O)N1CCCNC(=O)[C@H]1C ZINC000188944074 357605482 /nfs/dbraw/zinc/60/54/82/357605482.db2.gz FBXOUHOLQZOMIP-RKDXNWHRSA-N 0 0 244.360 0.865 10 0 BCAERN CN1CC[NH+](CCC2(C(=O)[O-])CCC2)CC1 ZINC000216433666 538876259 /nfs/dbraw/zinc/87/62/59/538876259.db2.gz LXRFJIHUYORSBF-UHFFFAOYSA-N 0 0 226.320 0.879 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N(CCO)C1CC1 ZINC000189453712 357642245 /nfs/dbraw/zinc/64/22/45/357642245.db2.gz QVGLKDSNLCTATQ-ONGXEEELSA-N 0 0 227.304 0.785 10 0 BCAERN CCCCC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189431776 357642501 /nfs/dbraw/zinc/64/25/01/357642501.db2.gz ISFXFIPRYRTLTP-UHFFFAOYSA-N 0 0 224.304 0.914 10 0 BCAERN CC(C)(C)OC(=O)N1CC2(C1)NCCCO2 ZINC000685945654 538886837 /nfs/dbraw/zinc/88/68/37/538886837.db2.gz GJENNCKWCAALDH-UHFFFAOYSA-N 0 0 228.292 0.943 10 0 BCAERN CC(C)C(=O)N1C[C@H](CS(N)(=O)=O)[C@H](C)C1 ZINC000685946485 538888046 /nfs/dbraw/zinc/88/80/46/538888046.db2.gz AUPCDVVYMUWINA-RKDXNWHRSA-N 0 0 248.348 0.025 10 0 BCAERN COc1nsc(OC)c1CN[C@@H](C)CO ZINC000685947782 538889508 /nfs/dbraw/zinc/88/95/08/538889508.db2.gz PXOSAWWWVQGBGL-LURJTMIESA-N 0 0 232.305 0.631 10 0 BCAERN COC(=O)[C@@H](C)NCc1cn(C)nc1OC ZINC000685948462 538890876 /nfs/dbraw/zinc/89/08/76/538890876.db2.gz ONQPWPGFJBGNSE-SSDOTTSWSA-N 0 0 227.264 0.080 10 0 BCAERN NN[C@@H]1C[C@@H](OCc2ccccc2)C[C@H]1O ZINC000685949895 538892937 /nfs/dbraw/zinc/89/29/37/538892937.db2.gz VINVOFIDIBBZIN-IJLUTSLNSA-N 0 0 222.288 0.558 10 0 BCAERN CN(C)[C@@H]1CCC[N@H+](C[C@@H]2C[C@@H]2C(=O)[O-])C1 ZINC000685950250 538893519 /nfs/dbraw/zinc/89/35/19/538893519.db2.gz LHDIRLOTLJWDFG-AXFHLTTASA-N 0 0 226.320 0.733 10 0 BCAERN CCOCCN1C(=S)N=NC1COC ZINC000685950346 538894022 /nfs/dbraw/zinc/89/40/22/538894022.db2.gz XRCCNAXSBWMLQW-UHFFFAOYSA-N 0 0 217.294 0.750 10 0 BCAERN CC(C)N1CC[NH+](C[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000685950810 538894578 /nfs/dbraw/zinc/89/45/78/538894578.db2.gz ZLVKDEYHCCJQQP-MNOVXSKESA-N 0 0 226.320 0.733 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CCc1ccccn1 ZINC000189322952 357632279 /nfs/dbraw/zinc/63/22/79/357632279.db2.gz LBOQWECLOKVZQR-LLVKDONJSA-N 0 0 233.315 0.835 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@]2(C)CO)O1 ZINC000545407557 325219886 /nfs/dbraw/zinc/21/98/86/325219886.db2.gz MGSUUVQKUAJGHP-SCVCMEIPSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)NCCCF ZINC000191499436 357774807 /nfs/dbraw/zinc/77/48/07/357774807.db2.gz CMNHIQWBUVMGHL-MRVPVSSYSA-N 0 0 231.271 0.266 10 0 BCAERN CC[C@](C)(OC)C(=O)N1CCO[C@H](CO)C1 ZINC000234104611 357775190 /nfs/dbraw/zinc/77/51/90/357775190.db2.gz ANNAXAGXJIQFEX-ONGXEEELSA-N 0 0 231.292 0.021 10 0 BCAERN COCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000193346621 357877976 /nfs/dbraw/zinc/87/79/76/357877976.db2.gz GKFHZBFZWYSKPK-NXEZZACHSA-N 0 0 223.272 0.974 10 0 BCAERN NC(=O)c1ccc(-n2cc(N)cn2)c(F)c1 ZINC000040516446 181293509 /nfs/dbraw/zinc/29/35/09/181293509.db2.gz OOFJGACLSPHHRC-UHFFFAOYSA-N 0 0 220.207 0.693 10 0 BCAERN C[C@@H](O)c1noc([C@@H](C)S(C)(=O)=O)n1 ZINC000168927801 358000194 /nfs/dbraw/zinc/00/01/94/358000194.db2.gz HLNMFKMOBRRDJJ-RFZPGFLSSA-N 0 0 220.250 0.229 10 0 BCAERN COC(=O)Cc1cccc(-n2cnnn2)c1 ZINC000584606826 358105300 /nfs/dbraw/zinc/10/53/00/358105300.db2.gz ACOYFKJGOHBHKC-UHFFFAOYSA-N 0 0 218.216 0.378 10 0 BCAERN NN[C@@H](c1cnccc1N)C(F)(F)F ZINC000169050073 358094316 /nfs/dbraw/zinc/09/43/16/358094316.db2.gz HJNRCONLSCUJBN-LURJTMIESA-N 0 0 206.171 0.731 10 0 BCAERN Cc1cnc([C@@H](C)NC[C@@H]2CCC(=O)N2)o1 ZINC000230644551 491122930 /nfs/dbraw/zinc/12/29/30/491122930.db2.gz AVKNGSZHLMNTRO-BDAKNGLRSA-N 0 0 223.276 0.912 10 0 BCAERN NC(=O)c1ccc(C(N)=O)c(OC2CC2)c1 ZINC000095736821 181295559 /nfs/dbraw/zinc/29/55/59/181295559.db2.gz YLUZUTRGRMQTDG-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN Cn1nc2c(F)cc(Br)cn2c1=O ZINC000584614333 358278748 /nfs/dbraw/zinc/27/87/48/358278748.db2.gz LLHDEVYFBDYVND-UHFFFAOYSA-N 0 0 246.039 0.935 10 0 BCAERN OC[C@@H]1C[C@@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000584614500 358278882 /nfs/dbraw/zinc/27/88/82/358278882.db2.gz UVWABLQCVCNAND-QNWHQSFQSA-N 0 0 238.283 0.306 10 0 BCAERN CCOC(=O)C(=O)C1(C(=O)OCC)CC1 ZINC000584603148 358261234 /nfs/dbraw/zinc/26/12/34/358261234.db2.gz KPKMVIRMDKAZJG-UHFFFAOYSA-N 0 0 214.217 0.462 10 0 BCAERN CCCCCCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000584604850 358263759 /nfs/dbraw/zinc/26/37/59/358263759.db2.gz QZTQZSLZCVLSSJ-LMLFDSFASA-N 0 0 234.292 0.022 10 0 BCAERN NC(=O)CN1COc2cc3c(cc2C1)CCC3 ZINC000584605760 358264389 /nfs/dbraw/zinc/26/43/89/358264389.db2.gz FYDSEIXYOXXYML-UHFFFAOYSA-N 0 0 232.283 0.813 10 0 BCAERN COC(=O)CCC(=O)Nc1ccc(OC)cn1 ZINC000584606505 358265874 /nfs/dbraw/zinc/26/58/74/358265874.db2.gz BBYWDXPIFMJVPE-UHFFFAOYSA-N 0 0 238.243 0.982 10 0 BCAERN COC(=O)/C=C/C=C(/NC(C)C)C(=O)OC ZINC000584608034 358268310 /nfs/dbraw/zinc/26/83/10/358268310.db2.gz KBQZWXYXEFRFPC-PDTNFJSOSA-N 0 0 227.260 0.771 10 0 BCAERN O=S1(=O)N[C@@H](Cc2ccccc2)CO1 ZINC000584610749 358273782 /nfs/dbraw/zinc/27/37/82/358273782.db2.gz PXUUFPAFQDXJBA-VIFPVBQESA-N 0 0 213.258 0.462 10 0 BCAERN COC(=O)N1CCC[C@H]1COC(C)=O ZINC000584610867 358274456 /nfs/dbraw/zinc/27/44/56/358274456.db2.gz RIHFJUOWDPYADC-QMMMGPOBSA-N 0 0 201.222 0.780 10 0 BCAERN COC(=O)C(CC[C@H]1CO1)C(=O)OC ZINC000584621413 358288762 /nfs/dbraw/zinc/28/87/62/358288762.db2.gz DPRNUPHVYHQZQJ-LURJTMIESA-N 0 0 202.206 0.128 10 0 BCAERN COC(=O)CCn1ccc2ncccc2c1=O ZINC000584629589 358299032 /nfs/dbraw/zinc/29/90/32/358299032.db2.gz IBKZWDVUBUTQHR-UHFFFAOYSA-N 0 0 232.239 0.960 10 0 BCAERN O=C1N[C@H](CO)C[C@@]1(F)CC(F)(F)F ZINC000584630254 358299724 /nfs/dbraw/zinc/29/97/24/358299724.db2.gz VNQYFXBMILLXNT-UJURSFKZSA-N 0 0 215.146 0.528 10 0 BCAERN COc1cccc2c1C[C@]1(C2)OC(=N)NC1=O ZINC000584649055 358304155 /nfs/dbraw/zinc/30/41/55/358304155.db2.gz WTSVRGFJLBMOFT-LBPRGKRZSA-N 0 0 232.239 0.614 10 0 BCAERN CC(C)(C)OC(=O)CCCNC=CC(N)=O ZINC000584649897 358304525 /nfs/dbraw/zinc/30/45/25/358304525.db2.gz WEOQQOJLSGYCIT-VURMDHGXSA-N 0 0 228.292 0.697 10 0 BCAERN N=c1ncn2[nH]c(-c3ccccc3)nc2n1 ZINC000584652190 358306880 /nfs/dbraw/zinc/30/68/80/358306880.db2.gz GPXGKPDKNYPNCJ-UHFFFAOYSA-N 0 0 212.216 0.599 10 0 BCAERN [NH3+]C[C@@H](NCc1ccccc1)[P@@](=O)([O-])O ZINC000584652267 358307615 /nfs/dbraw/zinc/30/76/15/358307615.db2.gz BOHBRZMQJLMRLD-VIFPVBQESA-N 0 0 230.204 0.239 10 0 BCAERN COC[C@@H]1CCCN1N1C(=O)CCCCC1=O ZINC000584654034 358308422 /nfs/dbraw/zinc/30/84/22/358308422.db2.gz MXNGNNBQVKAFLP-JTQLQIEISA-N 0 0 240.303 0.941 10 0 BCAERN CCOC(=O)C1=NNC(C)(C)[C@H]1N1CCCC1 ZINC000584658955 358310746 /nfs/dbraw/zinc/31/07/46/358310746.db2.gz GGZIXNWBXGQRPO-JTQLQIEISA-N 0 0 239.319 0.752 10 0 BCAERN CCOC(=O)c1n[nH]c2c1CC[C@H](O)C2 ZINC000584617792 358283575 /nfs/dbraw/zinc/28/35/75/358283575.db2.gz LWJCGHQWELTHJZ-LURJTMIESA-N 0 0 210.233 0.436 10 0 BCAERN NN1C(=O)N=NC1Cc1cccc(Cl)c1 ZINC000584632350 358314684 /nfs/dbraw/zinc/31/46/84/358314684.db2.gz VGFOYDCXXHVVOP-UHFFFAOYSA-N 0 0 224.651 0.942 10 0 BCAERN O[C@@H](c1ccco1)[C@H]1CC[C@@H](O)[C@H](O)C1 ZINC000584634616 358318969 /nfs/dbraw/zinc/31/89/69/358318969.db2.gz RTXRQPVFXNCBAF-YSSBGUOXSA-N 0 0 212.245 0.835 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H](C)C(=O)OC(C)C ZINC000173002747 134271728 /nfs/dbraw/zinc/27/17/28/134271728.db2.gz ZBISENBGBFBWJZ-VHSXEESVSA-N 0 0 245.319 0.973 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)c1cnc(N)cn1 ZINC000228575218 358379948 /nfs/dbraw/zinc/37/99/48/358379948.db2.gz GNWJMIMWKBSBTG-JGVFFNPUSA-N 0 0 220.276 0.977 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2COCCN2)C[C@@H](C)S1 ZINC000227786239 358363554 /nfs/dbraw/zinc/36/35/54/358363554.db2.gz JNLSZNVVLFZFEN-OPRDCNLKSA-N 0 0 244.360 0.327 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](CC)CC(=O)[O-] ZINC000227903278 358366089 /nfs/dbraw/zinc/36/60/89/358366089.db2.gz AYTCLUGUEFXQQL-JTQLQIEISA-N 0 0 233.308 0.571 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000227903335 358366181 /nfs/dbraw/zinc/36/61/81/358366181.db2.gz SNHIZOWDZNJLKD-GHMZBOCLSA-N 0 0 247.335 0.817 10 0 BCAERN NC(=O)c1ccc(N)c(OC[C@@H]2CCCO2)c1 ZINC000103954659 181297861 /nfs/dbraw/zinc/29/78/61/181297861.db2.gz BAPQNNYUTIEQKC-VIFPVBQESA-N 0 0 236.271 0.926 10 0 BCAERN C[C@H](c1ccco1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000252370671 491132854 /nfs/dbraw/zinc/13/28/54/491132854.db2.gz YPNLOZLJMFXQNM-RKDXNWHRSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@H](CNC(=O)C1CCC1)N1CCOCC1 ZINC000046269850 358573723 /nfs/dbraw/zinc/57/37/23/358573723.db2.gz SDTWCZYVOZZFNK-SNVBAGLBSA-N 0 0 226.320 0.623 10 0 BCAERN C[C@@H](CNC(=O)C1CCC1)N1CCOCC1 ZINC000046269849 358573765 /nfs/dbraw/zinc/57/37/65/358573765.db2.gz SDTWCZYVOZZFNK-JTQLQIEISA-N 0 0 226.320 0.623 10 0 BCAERN C[C@@H](C(=O)NC[C@H](C)N1CCOCC1)C1CC1 ZINC000175239287 134286255 /nfs/dbraw/zinc/28/62/55/134286255.db2.gz XOYJQWDBDQXWOT-WDEREUQCSA-N 0 0 240.347 0.869 10 0 BCAERN CCOCCOCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130832617 358649276 /nfs/dbraw/zinc/64/92/76/358649276.db2.gz OHSUBHKSCLNLCT-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)[C@H](C)COC ZINC000175595696 134287764 /nfs/dbraw/zinc/28/77/64/134287764.db2.gz QWHUZZZIKVSTEJ-DTWKUNHWSA-N 0 0 230.308 0.109 10 0 BCAERN COCCCOC1CN(C(=O)[C@H](C)COC)C1 ZINC000176498724 134291585 /nfs/dbraw/zinc/29/15/85/134291585.db2.gz ONRFLIZJPFHNPW-SNVBAGLBSA-N 0 0 245.319 0.533 10 0 BCAERN O=C1NCCC[C@@H]1NCc1cn2ccccc2n1 ZINC000050396417 358726389 /nfs/dbraw/zinc/72/63/89/358726389.db2.gz SYZWDDDCVQMSAX-NSHDSACASA-N 0 0 244.298 0.703 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)[C@H]1C[C@@H]1C1CC1 ZINC000175981098 134290242 /nfs/dbraw/zinc/29/02/42/134290242.db2.gz PNMXJIOEEKPLPE-KXUCPTDWSA-N 0 0 222.288 0.509 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCC ZINC000054455693 358863071 /nfs/dbraw/zinc/86/30/71/358863071.db2.gz GAECOPRYHVZOQA-VIFPVBQESA-N 0 0 248.348 0.327 10 0 BCAERN Cn1nnc(Br)c1[C@H]1CNC(=O)C1 ZINC000306161426 358965866 /nfs/dbraw/zinc/96/58/66/358965866.db2.gz RNDITQYXAWNOJI-SCSAIBSYSA-N 0 0 245.080 0.181 10 0 BCAERN CS(=O)(=O)N1CC[C@H](C(F)(F)F)C1 ZINC000306162818 358972287 /nfs/dbraw/zinc/97/22/87/358972287.db2.gz FWPQVLCTWSNKMR-YFKPBYRVSA-N 0 0 217.212 0.830 10 0 BCAERN O=S1(=O)CCNc2cncc(Cl)c21 ZINC000306164544 358973237 /nfs/dbraw/zinc/97/32/37/358973237.db2.gz YWGMSIFSSXNEIM-UHFFFAOYSA-N 0 0 218.665 0.934 10 0 BCAERN O=Cc1ccc(N2CC[C@](O)(CO)C2)s1 ZINC000306167096 358975763 /nfs/dbraw/zinc/97/57/63/358975763.db2.gz IYDYWPLGAKTFGV-SNVBAGLBSA-N 0 0 227.285 0.494 10 0 BCAERN CO[C@@H](C)CC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177567950 134300501 /nfs/dbraw/zinc/30/05/01/134300501.db2.gz HDQNZUHZYRXAQC-DTWKUNHWSA-N 0 0 238.291 0.654 10 0 BCAERN C[C@@H]1N[C@H](C)N([C@H]2CCSC2)C1=O ZINC000299971355 358958028 /nfs/dbraw/zinc/95/80/28/358958028.db2.gz WZWOFYNQVBZNHI-FXQIFTODSA-N 0 0 200.307 0.658 10 0 BCAERN CCOC(=O)[C@H](CO)NCc1ccccc1 ZINC000130216680 358959402 /nfs/dbraw/zinc/95/94/02/358959402.db2.gz SYLBBUFKJDTKNI-NSHDSACASA-N 0 0 223.272 0.700 10 0 BCAERN Nc1cccc(NS(N)(=O)=O)c1Cl ZINC000306194774 359020456 /nfs/dbraw/zinc/02/04/56/359020456.db2.gz NJHYMVGEJXHNNH-UHFFFAOYSA-N 0 0 221.669 0.538 10 0 BCAERN O=C1CC[C@H](COC2CCC(=O)CC2)N1 ZINC000306181670 358997636 /nfs/dbraw/zinc/99/76/36/358997636.db2.gz VDABNOAGANNSNB-MRVPVSSYSA-N 0 0 211.261 0.793 10 0 BCAERN COC(=O)C(C)(C)[C@H]1CC[C@@H](O)CO1 ZINC000215621428 359016155 /nfs/dbraw/zinc/01/61/55/359016155.db2.gz WBXXFAOFOPOSPH-HTQZYQBOSA-N 0 0 202.250 0.726 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)CCNC(N)=O)o1 ZINC000073702970 359105670 /nfs/dbraw/zinc/10/56/70/359105670.db2.gz KVNYMGHWCQXALR-QMMMGPOBSA-N 0 0 239.275 0.824 10 0 BCAERN COCCN1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000247134434 359196482 /nfs/dbraw/zinc/19/64/82/359196482.db2.gz KODTZYPGPOHWGB-MNOVXSKESA-N 0 0 216.325 0.020 10 0 BCAERN CN1CCO[C@H](CNC(=O)C2CCC2)C1 ZINC000074773433 359128429 /nfs/dbraw/zinc/12/84/29/359128429.db2.gz IZWMQGRIMHREFC-SNVBAGLBSA-N 0 0 212.293 0.233 10 0 BCAERN C[C@@H]1CC[C@@H]([C@H]([NH3+])C(C)(C)C(=O)[O-])O1 ZINC000306200969 359290418 /nfs/dbraw/zinc/29/04/18/359290418.db2.gz KGCHQXMXEMCPJD-CSMHCCOUSA-N 0 0 201.266 0.992 10 0 BCAERN C[C@@H]1CC[C@H]([C@@H]([NH3+])C(C)(C)C(=O)[O-])O1 ZINC000306200966 359290572 /nfs/dbraw/zinc/29/05/72/359290572.db2.gz KGCHQXMXEMCPJD-BWZBUEFSSA-N 0 0 201.266 0.992 10 0 BCAERN COCCN1C(=O)[C@@H](C)N(C)C1=S ZINC000306204773 359293667 /nfs/dbraw/zinc/29/36/67/359293667.db2.gz NXDWDKKYXAFYKF-ZCFIWIBFSA-N 0 0 202.279 0.080 10 0 BCAERN C1CCC(ONC2COCCOC2)C1 ZINC000306204047 359294435 /nfs/dbraw/zinc/29/44/35/359294435.db2.gz YPVZMUQBINZKFF-UHFFFAOYSA-N 0 0 201.266 0.866 10 0 BCAERN CN([C@H]1CCOC1)S(=O)(=O)C(F)F ZINC000306212016 359306655 /nfs/dbraw/zinc/30/66/55/359306655.db2.gz VGDIUCICRUWBRL-YFKPBYRVSA-N 0 0 215.221 0.260 10 0 BCAERN COC(=O)[C@H](N)Cc1cccc(OC)n1 ZINC000069553536 359320039 /nfs/dbraw/zinc/32/00/39/359320039.db2.gz YEVXRKLIMDSVSH-MRVPVSSYSA-N 0 0 210.233 0.133 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000385557483 359329903 /nfs/dbraw/zinc/32/99/03/359329903.db2.gz OIIPUGKKQVOSKV-XXFSISAASA-N 0 0 225.288 0.299 10 0 BCAERN CN1C[C@H](Nc2ccnc(F)c2)CC1=O ZINC000306216649 359330005 /nfs/dbraw/zinc/33/00/05/359330005.db2.gz PWIPNELFMKSWOV-MRVPVSSYSA-N 0 0 209.224 0.863 10 0 BCAERN C[C@@H]1CC[C@H](CSc2nn[nH]n2)O1 ZINC000306218695 359336908 /nfs/dbraw/zinc/33/69/08/359336908.db2.gz LRUONZYRCCQYLH-PHDIDXHHSA-N 0 0 200.267 0.859 10 0 BCAERN C[C@H]1CC[C@@H](CSc2nn[nH]n2)O1 ZINC000306218697 359336945 /nfs/dbraw/zinc/33/69/45/359336945.db2.gz LRUONZYRCCQYLH-WDSKDSINSA-N 0 0 200.267 0.859 10 0 BCAERN CC(=O)NN1C(=S)N=NC1C(C)C ZINC000306219533 359338232 /nfs/dbraw/zinc/33/82/32/359338232.db2.gz MZDFTHWFQSOYRJ-UHFFFAOYSA-N 0 0 200.267 0.780 10 0 BCAERN COC(C)(C)C[C@]1(C)NC(=O)[C@H](C)N1 ZINC000306221346 359347990 /nfs/dbraw/zinc/34/79/90/359347990.db2.gz JKXMCXGDBCHRDJ-XVKPBYJWSA-N 0 0 200.282 0.626 10 0 BCAERN CCc1nsc(S[C@@H]2COC[C@@H]2O)n1 ZINC000306223685 359348918 /nfs/dbraw/zinc/34/89/18/359348918.db2.gz SNTYDFFEXNDSMB-NTSWFWBYSA-N 0 0 232.330 0.952 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@H](COC)OC ZINC000611719880 359428916 /nfs/dbraw/zinc/42/89/16/359428916.db2.gz DFUOYCHGJWYFJU-UTLUCORTSA-N 0 0 215.293 0.953 10 0 BCAERN CC(=O)N1CCC[C@H](S(C)(=O)=O)C1 ZINC000306232597 359388753 /nfs/dbraw/zinc/38/87/53/359388753.db2.gz CIZLNGKZIPGBFY-QMMMGPOBSA-N 0 0 205.279 0.042 10 0 BCAERN C[C@H](C(N)=S)N1CCC[S@@](=O)CC1 ZINC000306238183 359400128 /nfs/dbraw/zinc/40/01/28/359400128.db2.gz RASPSHHGFZUTAC-FUXBKTLASA-N 0 0 220.363 0.115 10 0 BCAERN CNc1ncc(C(N)=O)cc1Br ZINC000306260770 359479663 /nfs/dbraw/zinc/47/96/63/359479663.db2.gz VKUXVHZZSLKCHN-UHFFFAOYSA-N 0 0 230.065 0.985 10 0 BCAERN C[C@@]1(O)CCC[C@]1(C)[NH+]1CC(C(=O)[O-])C1 ZINC000306252864 359461332 /nfs/dbraw/zinc/46/13/32/359461332.db2.gz SGOPGFJCIZHYIP-WDEREUQCSA-N 0 0 213.277 0.696 10 0 BCAERN CCCN1C(=O)CN[C@@]12CCSC2 ZINC000306252892 359461470 /nfs/dbraw/zinc/46/14/70/359461470.db2.gz MQEGJWUGBJSDTG-VIFPVBQESA-N 0 0 200.307 0.661 10 0 BCAERN NC(=S)c1cncnc1N1CCCC1 ZINC000306333936 359636926 /nfs/dbraw/zinc/63/69/26/359636926.db2.gz FHFLSNNLAIGJLM-UHFFFAOYSA-N 0 0 208.290 0.711 10 0 BCAERN NS(=O)(=O)Oc1cccnc1Cl ZINC000306334313 359637032 /nfs/dbraw/zinc/63/70/32/359637032.db2.gz FNSGWRBNGURWCL-UHFFFAOYSA-N 0 0 208.626 0.317 10 0 BCAERN O=C1NC[C@H](CNc2ncns2)O1 ZINC000306347888 359667620 /nfs/dbraw/zinc/66/76/20/359667620.db2.gz SPJJEGOMNYMEJC-BYPYZUCNSA-N 0 0 200.223 0.058 10 0 BCAERN O[C@@H]1CON(c2ccc(Br)cn2)C1 ZINC000306372168 359705349 /nfs/dbraw/zinc/70/53/49/359705349.db2.gz DALURIINMLWMPQ-ZETCQYMHSA-N 0 0 245.076 0.957 10 0 BCAERN NS(=O)(=O)c1c[nH]c(C(F)(F)F)c1 ZINC000306393495 359759884 /nfs/dbraw/zinc/75/98/84/359759884.db2.gz CQLFLWBALXHXDB-UHFFFAOYSA-N 0 0 214.168 0.681 10 0 BCAERN Cn1nnc(Br)c1-c1nc(N)no1 ZINC000306398416 359765164 /nfs/dbraw/zinc/76/51/64/359765164.db2.gz JJXWDJJJSYSNCH-UHFFFAOYSA-N 0 0 245.040 0.210 10 0 BCAERN CCOCCCNC(=O)[C@@]1(OC)CCOC1 ZINC000352225162 366552014 /nfs/dbraw/zinc/55/20/14/366552014.db2.gz DBPRHSOUOOCGNF-LLVKDONJSA-N 0 0 231.292 0.335 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CCCO2)CCOC1 ZINC000352230252 366552283 /nfs/dbraw/zinc/55/22/83/366552283.db2.gz XGDPNQBFPOQVLE-GXSJLCMTSA-N 0 0 229.276 0.087 10 0 BCAERN NC(=O)[C@@H](N)c1csc(Br)c1 ZINC000306418516 359828885 /nfs/dbraw/zinc/82/88/85/359828885.db2.gz UBMJPGGUMYMSJD-YFKPBYRVSA-N 0 0 235.106 0.996 10 0 BCAERN COC[C@H](OC)C(=O)NC[C@H](O)C(C)(C)C ZINC000612419158 359842781 /nfs/dbraw/zinc/84/27/81/359842781.db2.gz BACMTSSBKKFLMI-IUCAKERBSA-N 0 0 233.308 0.171 10 0 BCAERN CC1(C)CC[C@@H]1[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000306428390 359879512 /nfs/dbraw/zinc/87/95/12/359879512.db2.gz MHXJYNVMFHWLSQ-BDAKNGLRSA-N 0 0 213.277 0.960 10 0 BCAERN NC(=S)CC(=O)N[C@@H]1CCSC1 ZINC000231354312 359905383 /nfs/dbraw/zinc/90/53/83/359905383.db2.gz QHMMKTDUJFAZIE-RXMQYKEDSA-N 0 0 204.320 0.284 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCOC1 ZINC000087313381 359906536 /nfs/dbraw/zinc/90/65/36/359906536.db2.gz QMYNTBTWRRMKMY-AEJSXWLSSA-N 0 0 228.292 0.236 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)Cc2ncc[nH]2)O1 ZINC000087924091 359932160 /nfs/dbraw/zinc/93/21/60/359932160.db2.gz MOOJDUMXHMPCRJ-DTWKUNHWSA-N 0 0 223.276 0.936 10 0 BCAERN CO[C@H](C(=O)N1CCO[C@@H](CO)C1)C1CCC1 ZINC000612626595 359944619 /nfs/dbraw/zinc/94/46/19/359944619.db2.gz NDLGDPMDIOGKEC-MNOVXSKESA-N 0 0 243.303 0.021 10 0 BCAERN CN(C[C@H]1CCCCO1)C(=O)[C@H]1COCCN1 ZINC000088371945 359949359 /nfs/dbraw/zinc/94/93/59/359949359.db2.gz XVOMIYGHKQKQFF-GHMZBOCLSA-N 0 0 242.319 0.002 10 0 BCAERN C[C@H](CNC(=O)[C@H]1COCCN1)c1ccccc1 ZINC000088371891 359949955 /nfs/dbraw/zinc/94/99/55/359949955.db2.gz RLZBXYCYDUFBMG-DGCLKSJQSA-N 0 0 248.326 0.895 10 0 BCAERN CCc1cc(N(C)C[C@H](O)COC)nc(C)n1 ZINC000088760730 359976707 /nfs/dbraw/zinc/97/67/07/359976707.db2.gz LUZIGIAPTSPVLY-NSHDSACASA-N 0 0 239.319 0.791 10 0 BCAERN CN1CCSC[C@@H]1C(=O)Cc1csnn1 ZINC000306450020 360018899 /nfs/dbraw/zinc/01/88/99/360018899.db2.gz BMWZDZACPDXPFU-MRVPVSSYSA-N 0 0 243.357 0.697 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000628521484 360036963 /nfs/dbraw/zinc/03/69/63/360036963.db2.gz LLFHQFOFLCZYCF-RHYQMDGZSA-N 0 0 241.331 0.482 10 0 BCAERN Cc1ncc(C(=O)[C@@H]2COCCO2)n1C ZINC000306463089 360075083 /nfs/dbraw/zinc/07/50/83/360075083.db2.gz HWRPWDOCKDAOJS-VIFPVBQESA-N 0 0 210.233 0.327 10 0 BCAERN Cc1ncc([C@@H](O)c2cn(C)nn2)s1 ZINC000306474711 360113800 /nfs/dbraw/zinc/11/38/00/360113800.db2.gz WCGFWNZNKVKLPW-QMMMGPOBSA-N 0 0 210.262 0.662 10 0 BCAERN O=c1cc2c(Br)c[nH]cc-2[nH]1 ZINC000237963415 360133200 /nfs/dbraw/zinc/13/32/00/360133200.db2.gz JMVNQDUCHIXEKE-ZCFIWIBFSA-N 0 0 213.034 0.732 10 0 BCAERN CNC(=O)C[C@H](C)N1C(=S)N=NC1C ZINC000306488311 360167073 /nfs/dbraw/zinc/16/70/73/360167073.db2.gz KDGVMYNQZUVGAL-YFKPBYRVSA-N 0 0 214.294 0.572 10 0 BCAERN C[C@@H]1CS[C@]2(CCS(=O)(=O)[C@@H]2C)N1 ZINC000306488723 360189542 /nfs/dbraw/zinc/18/95/42/360189542.db2.gz KVPLZQHGKJTROX-PRJMDXOYSA-N 0 0 221.347 0.615 10 0 BCAERN C[C@@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)C[NH2+]1 ZINC000306497287 360226283 /nfs/dbraw/zinc/22/62/83/360226283.db2.gz RONUOMPBHNCKOS-PHDIDXHHSA-N 0 0 210.199 0.805 10 0 BCAERN Cc1ccccc1[C@@H]1NC(=O)[C@@H]2COCCN12 ZINC000093884606 360286413 /nfs/dbraw/zinc/28/64/13/360286413.db2.gz RVKCDDLUCTUWFV-NWDGAFQWSA-N 0 0 232.283 0.824 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)C1CCCC1 ZINC000096554457 360350009 /nfs/dbraw/zinc/35/00/09/360350009.db2.gz QGZADCNONVVCFW-WCBMZHEXSA-N 0 0 224.304 0.817 10 0 BCAERN O=S(=O)(C(F)F)N1CCC(F)(F)C1 ZINC000306524560 360369714 /nfs/dbraw/zinc/36/97/14/360369714.db2.gz YTYPUTCCTYXYPW-UHFFFAOYSA-N 0 0 221.175 0.880 10 0 BCAERN NC(=O)CNc1cnc(Br)cn1 ZINC000306529080 360378134 /nfs/dbraw/zinc/37/81/34/360378134.db2.gz HUQVKFBYTCDFLA-UHFFFAOYSA-N 0 0 231.053 0.136 10 0 BCAERN O=C(NCCCC(F)(F)F)[C@@H]1CNC(=O)C1 ZINC000097989108 360386534 /nfs/dbraw/zinc/38/65/34/360386534.db2.gz CKIWVSUBHUDBMH-LURJTMIESA-N 0 0 238.209 0.581 10 0 BCAERN O=C(NCCCC(F)(F)F)[C@H]1CNC(=O)C1 ZINC000097989109 360386855 /nfs/dbraw/zinc/38/68/55/360386855.db2.gz CKIWVSUBHUDBMH-ZCFIWIBFSA-N 0 0 238.209 0.581 10 0 BCAERN N[C@@]1(c2ncc(Br)cn2)CCOC1 ZINC000306532696 360392307 /nfs/dbraw/zinc/39/23/07/360392307.db2.gz MCIWRRXBSZIXEH-QMMMGPOBSA-N 0 0 244.092 0.813 10 0 BCAERN CC(C)(O)CCNc1nc(N)ns1 ZINC000306533137 360394385 /nfs/dbraw/zinc/39/43/85/360394385.db2.gz MSNWEQXOKDQPOO-UHFFFAOYSA-N 0 0 202.283 0.693 10 0 BCAERN CC(=O)c1cnn([C@H]2CCN(C)C2=O)c1 ZINC000306533254 360394594 /nfs/dbraw/zinc/39/45/94/360394594.db2.gz COSIQJGQUJKCMJ-VIFPVBQESA-N 0 0 207.233 0.489 10 0 BCAERN C[C@H](O)CNC(=O)c1[nH]ncc1Br ZINC000306521904 360356437 /nfs/dbraw/zinc/35/64/37/360356437.db2.gz OAARAJUBEBXLNZ-BYPYZUCNSA-N 0 0 248.080 0.283 10 0 BCAERN O=C1CCN([C@@H]2CCSC2)C(=O)N1 ZINC000231439978 360358430 /nfs/dbraw/zinc/35/84/30/360358430.db2.gz MWLTWUJXNVDMTJ-ZCFIWIBFSA-N 0 0 200.263 0.434 10 0 BCAERN O[C@@H]1CON(c2ncncc2Br)C1 ZINC000306560348 360436316 /nfs/dbraw/zinc/43/63/16/360436316.db2.gz RINCKIMBEQRIRK-YFKPBYRVSA-N 0 0 246.064 0.352 10 0 BCAERN NC(=O)C1CN(Cc2nnc(Cl)s2)C1 ZINC000306561555 360438941 /nfs/dbraw/zinc/43/89/41/360438941.db2.gz SUFPMKADKPXKCB-UHFFFAOYSA-N 0 0 232.696 0.109 10 0 BCAERN Cn1cnnc1NC(=O)OCC(F)(F)F ZINC000306564300 360442889 /nfs/dbraw/zinc/44/28/89/360442889.db2.gz QENBMOLXLYSQTD-UHFFFAOYSA-N 0 0 224.142 0.926 10 0 BCAERN Cc1cnc(C(=O)c2cn(C)cn2)cn1 ZINC000306564472 360443353 /nfs/dbraw/zinc/44/33/53/360443353.db2.gz WVQJIVNGOVKDRU-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN O=C(CN1CCCC1=O)N[C@@H]1CCC[C@H](O)C1 ZINC000614139957 363732318 /nfs/dbraw/zinc/73/23/18/363732318.db2.gz CSAIPSNXWQJQEU-ZJUUUORDSA-N 0 0 240.303 0.029 10 0 BCAERN Cc1cnc(C(=O)N[C@H]2CCC[C@@H](O)C2)cn1 ZINC000614140750 363732383 /nfs/dbraw/zinc/73/23/83/363732383.db2.gz KIEVNVBZJMOTHR-VHSXEESVSA-N 0 0 235.287 0.818 10 0 BCAERN Nc1nccnc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000614141852 363732597 /nfs/dbraw/zinc/73/25/97/363732597.db2.gz CNHFLPWNSNWAHN-SFYZADRCSA-N 0 0 236.275 0.092 10 0 BCAERN Cn1cnnc1C(=O)C[C@@H]1CCCCO1 ZINC000306569571 360448286 /nfs/dbraw/zinc/44/82/86/360448286.db2.gz WXUQGPKAXUPJGI-QMMMGPOBSA-N 0 0 209.249 0.957 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)[C@H]1CCCO1 ZINC000306569741 360448700 /nfs/dbraw/zinc/44/87/00/360448700.db2.gz XEEUBWKUAVRXIP-QNSHHTMESA-N 0 0 200.234 0.886 10 0 BCAERN C[C@@H]1[C@H](C)OCC[N@@H+]1[C@H](C(=O)[O-])C1CC1 ZINC000306537335 360402917 /nfs/dbraw/zinc/40/29/17/360402917.db2.gz IGMHOWNIQSCOGB-WEDXCCLWSA-N 0 0 213.277 0.959 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccn[nH]1 ZINC000614143945 363733590 /nfs/dbraw/zinc/73/35/90/363733590.db2.gz LDLKSOQOALUPQJ-SFYZADRCSA-N 0 0 209.249 0.443 10 0 BCAERN O=C(Cn1cccn1)N[C@H]1CCC[C@H](O)C1 ZINC000614142775 363734060 /nfs/dbraw/zinc/73/40/60/363734060.db2.gz FUPFNHVHEBOARE-UWVGGRQHSA-N 0 0 223.276 0.303 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000614146795 363734383 /nfs/dbraw/zinc/73/43/83/363734383.db2.gz XGEHXNYGROSYOE-ZRUFSTJUSA-N 0 0 227.304 0.831 10 0 BCAERN Cc1nnc([C@@]2(O)CSC[C@H]2C)n1C ZINC000306550893 360424772 /nfs/dbraw/zinc/42/47/72/360424772.db2.gz CQVVUAYEXXIRBZ-HZGVNTEJSA-N 0 0 213.306 0.694 10 0 BCAERN NC(=O)c1ccc(N[C@H]2CCOC2)cc1 ZINC000070963702 181301180 /nfs/dbraw/zinc/30/11/80/181301180.db2.gz KLFDRBJILCAIMN-JTQLQIEISA-N 0 0 206.245 0.986 10 0 BCAERN CC(=O)N1CC[C@H](C)S(=O)(=O)CC1 ZINC000306554123 360428882 /nfs/dbraw/zinc/42/88/82/360428882.db2.gz KAVSEDXBOSGIGQ-ZETCQYMHSA-N 0 0 205.279 0.042 10 0 BCAERN C[C@H]1[C@](O)(C(F)F)CCS1(=O)=O ZINC000306556943 360428885 /nfs/dbraw/zinc/42/88/85/360428885.db2.gz IVCXSNDAMZDWQE-NJGYIYPDSA-N 0 0 200.206 0.190 10 0 BCAERN Cc1ccnc(S[C@@H]2COC[C@@H]2O)n1 ZINC000306558275 360431851 /nfs/dbraw/zinc/43/18/51/360431851.db2.gz PBGICEUJAHDTGJ-JGVFFNPUSA-N 0 0 212.274 0.637 10 0 BCAERN Cn1ccc(C[C@H]2COC(C)(C)C2=O)n1 ZINC000306560535 360435212 /nfs/dbraw/zinc/43/52/12/360435212.db2.gz RRYLUBVWUMKYJF-QMMMGPOBSA-N 0 0 208.261 0.957 10 0 BCAERN CC1(CNc2nc(N)ns2)COC1 ZINC000306581072 360478533 /nfs/dbraw/zinc/47/85/33/360478533.db2.gz PETVXWTYNVYQML-UHFFFAOYSA-N 0 0 200.267 0.569 10 0 BCAERN Cc1c(Cl)ncnc1NCCNC(N)=O ZINC000133395855 360455930 /nfs/dbraw/zinc/45/59/30/360455930.db2.gz OTQUXPUIQPQBJA-UHFFFAOYSA-N 0 0 229.671 0.519 10 0 BCAERN NC(=S)c1ccc(NCCF)nn1 ZINC000306574703 360463921 /nfs/dbraw/zinc/46/39/21/360463921.db2.gz IYYWWQSCFXYGJM-UHFFFAOYSA-N 0 0 200.242 0.492 10 0 BCAERN CC(=O)N1CCc2[nH]c(=NN)sc2C1 ZINC000300825519 360524081 /nfs/dbraw/zinc/52/40/81/360524081.db2.gz BUPSTXBPAUDDOD-UHFFFAOYSA-N 0 0 212.278 0.333 10 0 BCAERN Cc1ccn(C[C@@H](C)C(N)=S)c(=O)n1 ZINC000300807644 360512219 /nfs/dbraw/zinc/51/22/19/360512219.db2.gz BRCMIPGLKFHMLW-ZCFIWIBFSA-N 0 0 211.290 0.474 10 0 BCAERN C=CS(=O)(=O)N1CCN(C)[C@@H](CC)C1 ZINC000306594121 360513075 /nfs/dbraw/zinc/51/30/75/360513075.db2.gz JDQQPGBNGAGHIG-VIFPVBQESA-N 0 0 218.322 0.486 10 0 BCAERN C[C@@H]1CSC[C@@H]1Nc1nnc(CN)o1 ZINC000306595781 360517124 /nfs/dbraw/zinc/51/71/24/360517124.db2.gz YFQYYYZZCJOFTQ-RITPCOANSA-N 0 0 214.294 0.692 10 0 BCAERN [NH3+][C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O ZINC000039433397 360628787 /nfs/dbraw/zinc/62/87/87/360628787.db2.gz JTCTZPXAQOMDEI-VIFPVBQESA-N 0 0 234.255 0.378 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H]1COCCC1=O ZINC000628886915 360727181 /nfs/dbraw/zinc/72/71/81/360727181.db2.gz NAOCCTFSOVMMTQ-OPRDCNLKSA-N 0 0 225.288 0.897 10 0 BCAERN CCC(F)(F)CNC(=O)[C@]1(OC)CCOC1 ZINC000628841700 360698611 /nfs/dbraw/zinc/69/86/11/360698611.db2.gz VAIAHNWUQRILKY-VIFPVBQESA-N 0 0 237.246 0.953 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)C1CSC1 ZINC000631540034 360710343 /nfs/dbraw/zinc/71/03/43/360710343.db2.gz LBJRYFAUJUNLDP-CBAPKCEASA-N 0 0 215.318 0.627 10 0 BCAERN NC(=O)c1cccnc1NCc1cc[nH]n1 ZINC000041016072 181307539 /nfs/dbraw/zinc/30/75/39/181307539.db2.gz ZWSWRUOWAPEJCD-UHFFFAOYSA-N 0 0 217.232 0.516 10 0 BCAERN NC(=O)c1cncc(Br)c1N ZINC000095929788 181308786 /nfs/dbraw/zinc/30/87/86/181308786.db2.gz GJKPHQITTVINHZ-UHFFFAOYSA-N 0 0 216.038 0.525 10 0 BCAERN NC(=O)c1c[nH]nc1NC(=O)C(F)(F)F ZINC000082277882 181308152 /nfs/dbraw/zinc/30/81/52/181308152.db2.gz HESHDYPWLXYPRF-UHFFFAOYSA-N 0 0 222.126 0.009 10 0 BCAERN NC(=O)c1cncc(NCC(F)F)n1 ZINC000301524055 181308255 /nfs/dbraw/zinc/30/82/55/181308255.db2.gz FIELAODHBCLSJI-UHFFFAOYSA-N 0 0 202.164 0.253 10 0 BCAERN NC(=O)c1cnc(-c2ccccn2)nc1N ZINC000076900787 181308342 /nfs/dbraw/zinc/30/83/42/181308342.db2.gz CHCDXFFTVVWSLM-UHFFFAOYSA-N 0 0 215.216 0.220 10 0 BCAERN Cn1ncc(C(=O)N2C[C@@H]3CCC[C@H]32)c1N ZINC000309554947 491151420 /nfs/dbraw/zinc/15/14/20/491151420.db2.gz MALIGMFRTNVYQZ-IONNQARKSA-N 0 0 220.276 0.627 10 0 BCAERN NC(=O)c1cnnc(-c2ccncc2)c1 ZINC000025966823 181311572 /nfs/dbraw/zinc/31/15/72/181311572.db2.gz BIBSHAPSZOGEPX-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN NC(=O)c1nccc(C=O)c1OC1CC1 ZINC000095741557 181312589 /nfs/dbraw/zinc/31/25/89/181312589.db2.gz XXIQBXZZAQDVAA-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1nc2ccc(Cl)cn2c1N ZINC000074536902 181312634 /nfs/dbraw/zinc/31/26/34/181312634.db2.gz PPVOSFNVSDXTNR-UHFFFAOYSA-N 0 0 210.624 0.669 10 0 BCAERN NC(=O)c1ncc(C=O)cc1OC1CC1 ZINC000095726441 181312904 /nfs/dbraw/zinc/31/29/04/181312904.db2.gz MHTKMBKNWKOIPM-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1nccnc1NCc1cccc(N)c1 ZINC000054399214 181314393 /nfs/dbraw/zinc/31/43/93/181314393.db2.gz BLWVPETVBKDYIR-UHFFFAOYSA-N 0 0 243.270 0.770 10 0 BCAERN NC(=S)CNC(=O)c1ccccc1F ZINC000040349415 181316038 /nfs/dbraw/zinc/31/60/38/181316038.db2.gz ZQDRGJTWNKMTJZ-UHFFFAOYSA-N 0 0 212.249 0.842 10 0 BCAERN COC(=O)c1nc(C)c(N(C)C)nc1N ZINC000238346329 360909486 /nfs/dbraw/zinc/90/94/86/360909486.db2.gz DWPLSCHZQAFQBP-UHFFFAOYSA-N 0 0 210.237 0.220 10 0 BCAERN NC(=S)CNC(=O)Cc1ccccc1 ZINC000040349367 181316467 /nfs/dbraw/zinc/31/64/67/181316467.db2.gz JUUIFJKISWYJEC-UHFFFAOYSA-N 0 0 208.286 0.631 10 0 BCAERN NC(=S)Cn1c(=O)oc2cccnc21 ZINC000057873478 181317630 /nfs/dbraw/zinc/31/76/30/181317630.db2.gz BDEYECUZZPGIIS-UHFFFAOYSA-N 0 0 209.230 0.276 10 0 BCAERN OCc1ccnc(NCC[C@H]2CCCO2)n1 ZINC000309594186 491152822 /nfs/dbraw/zinc/15/28/22/491152822.db2.gz UAECXRJUGYNEHE-SNVBAGLBSA-N 0 0 223.276 0.950 10 0 BCAERN NC(=S)Cn1cc(Cl)ccc1=O ZINC000033513351 181317534 /nfs/dbraw/zinc/31/75/34/181317534.db2.gz YFACFWMWNCRWAU-UHFFFAOYSA-N 0 0 202.666 0.788 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@@H]1O)C1CCC1 ZINC000629244234 360968138 /nfs/dbraw/zinc/96/81/38/360968138.db2.gz IVJGSOOOMOXQLD-LSJOCFKGSA-N 0 0 227.304 0.689 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CC2(CCC2)C1 ZINC000629242704 360968989 /nfs/dbraw/zinc/96/89/89/360968989.db2.gz XIABGNQRAHYXRC-MNOVXSKESA-N 0 0 239.315 0.833 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCC[C@H]2C[C@H]21 ZINC000629242649 360969250 /nfs/dbraw/zinc/96/92/50/360969250.db2.gz XDEZUULYPMCDKI-KQSJRHEJSA-N 0 0 239.315 0.689 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629247303 360971215 /nfs/dbraw/zinc/97/12/15/360971215.db2.gz XIBOUHNZDJDHPB-HLTSFMKQSA-N 0 0 213.277 0.299 10 0 BCAERN NC(=S)N1CCC(N2CCOCC2)CC1 ZINC000039124989 181318897 /nfs/dbraw/zinc/31/88/97/181318897.db2.gz GVSQPUHHPCABRI-UHFFFAOYSA-N 0 0 229.349 0.027 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CCCCC1 ZINC000629216470 360953818 /nfs/dbraw/zinc/95/38/18/360953818.db2.gz GPLZCGUBVAZDFA-MNOVXSKESA-N 0 0 227.304 0.833 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N[C@@H]1CCOC[C@@H]1O ZINC000629222873 360956199 /nfs/dbraw/zinc/95/61/99/360956199.db2.gz CBVQPPMEBIGGKP-MXWKQRLJSA-N 0 0 225.288 0.609 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccoc1 ZINC000629225741 360958611 /nfs/dbraw/zinc/95/86/11/360958611.db2.gz GXVAQSAXDOPQSJ-BDAKNGLRSA-N 0 0 211.217 0.159 10 0 BCAERN O=C(CC(F)(F)F)N[C@H]1CCOC[C@@H]1O ZINC000629225833 360958685 /nfs/dbraw/zinc/95/86/85/360958685.db2.gz BKZPVEKALKCIMT-WDSKDSINSA-N 0 0 227.182 0.205 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cncs1 ZINC000629226328 360958738 /nfs/dbraw/zinc/95/87/38/360958738.db2.gz CWJVKZVHAQYCIX-BQBZGAKWSA-N 0 0 228.273 0.023 10 0 BCAERN CCC(C)(C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000629231151 360960870 /nfs/dbraw/zinc/96/08/70/360960870.db2.gz QJXYKYLGODAVML-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1Cc2ccccc21 ZINC000629235451 360962577 /nfs/dbraw/zinc/96/25/77/360962577.db2.gz JJKBMXAELNMKEH-UPJWGTAASA-N 0 0 247.294 0.592 10 0 BCAERN NC(=S)c1ccccc1N1CCNC(=O)CC1 ZINC000062101503 181321330 /nfs/dbraw/zinc/32/13/30/181321330.db2.gz VPKDINIZGCSLDH-UHFFFAOYSA-N 0 0 249.339 0.647 10 0 BCAERN NC(=S)c1ccnc(-n2cccn2)c1 ZINC000019432897 181321359 /nfs/dbraw/zinc/32/13/59/181321359.db2.gz OVSYUUBMOBEYGR-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1ccccc1Cn1cccnc1=O ZINC000019428832 181322126 /nfs/dbraw/zinc/32/21/26/181322126.db2.gz XPLGOKAKUOPTCV-UHFFFAOYSA-N 0 0 245.307 0.926 10 0 BCAERN NC(=S)c1nncn1-c1ccccc1 ZINC000075851915 181322948 /nfs/dbraw/zinc/32/29/48/181322948.db2.gz ATPXXUKDFUIUND-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN COCc1noc([C@H](C)N[C@@H](C)COC)n1 ZINC000309668537 491154254 /nfs/dbraw/zinc/15/42/54/491154254.db2.gz VCSXHNVJFXRLCH-YUMQZZPRSA-N 0 0 229.280 0.902 10 0 BCAERN NC(=S)c1nccnc1NCC1CC1 ZINC000054396542 181323106 /nfs/dbraw/zinc/32/31/06/181323106.db2.gz LWBVGBOIGVVGKK-UHFFFAOYSA-N 0 0 208.290 0.933 10 0 BCAERN O[C@@H]1CO[C@@H](Nc2ccccc2)C[C@H]1O ZINC000006896710 361099274 /nfs/dbraw/zinc/09/92/74/361099274.db2.gz YKIKSWNLSOUIHZ-GMTAPVOTSA-N 0 0 209.245 0.567 10 0 BCAERN CCc1nc(CC)n2c(nn(C)c2=O)c1C ZINC000065154540 361154106 /nfs/dbraw/zinc/15/41/06/361154106.db2.gz IHASQZZMHCXABU-UHFFFAOYSA-N 0 0 220.276 0.861 10 0 BCAERN NC(=O)c1cc(OC(F)(F)F)ncc1O ZINC000238617888 361166812 /nfs/dbraw/zinc/16/68/12/361166812.db2.gz XSRLRFWYJCNLRA-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN Cc1cnc(N)c(CCS(C)(=O)=O)c1 ZINC000069943244 361172932 /nfs/dbraw/zinc/17/29/32/361172932.db2.gz QVFNEORTGKBSAT-UHFFFAOYSA-N 0 0 214.290 0.559 10 0 BCAERN NC(=O)c1ncc(O)cc1OC(F)(F)F ZINC000238661465 361174133 /nfs/dbraw/zinc/17/41/33/361174133.db2.gz AYOZFFUPSVXILZ-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN CC(C)(C)[C@@H](C(=O)[O-])[NH+]1CCOCC1 ZINC000041051924 361206105 /nfs/dbraw/zinc/20/61/05/361206105.db2.gz BRVQQAZCSBGGLA-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN CCOc1c(N)nsc1N1CC(O)C1 ZINC000306621948 361234039 /nfs/dbraw/zinc/23/40/39/361234039.db2.gz ADDKCQDXQDDQES-UHFFFAOYSA-N 0 0 215.278 0.305 10 0 BCAERN CC(=O)NC1CN(c2csc(C=O)c2)C1 ZINC000306624294 361258596 /nfs/dbraw/zinc/25/85/96/361258596.db2.gz FKKPYYBHEGLTGW-UHFFFAOYSA-N 0 0 224.285 0.885 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccon2)C[C@@H](C)O1 ZINC000067703808 370694331 /nfs/dbraw/zinc/69/43/31/370694331.db2.gz VFSFHRDDJVKYLZ-HTQZYQBOSA-N 0 0 210.233 0.924 10 0 BCAERN Cc1c(N)cc(S(N)(=O)=O)cc1F ZINC000161242246 363785023 /nfs/dbraw/zinc/78/50/23/363785023.db2.gz JZQPDFRWQXCUFC-UHFFFAOYSA-N 0 0 204.226 0.364 10 0 BCAERN NC(=O)NC(=O)c1ccc(Br)cn1 ZINC000070045221 361385322 /nfs/dbraw/zinc/38/53/22/361385322.db2.gz UJWFGNOSYWKPOE-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN C[C@@H]1C[C@@H](NS(=O)(=O)N(C)C)[C@H]1C ZINC000306635601 361379818 /nfs/dbraw/zinc/37/98/18/361379818.db2.gz LIHOJQJVEMADGO-GJMOJQLCSA-N 0 0 206.311 0.427 10 0 BCAERN C[C@@H]1C[C@H](NS(=O)(=O)N(C)C)[C@@H]1C ZINC000306635609 361380097 /nfs/dbraw/zinc/38/00/97/361380097.db2.gz LIHOJQJVEMADGO-PRJMDXOYSA-N 0 0 206.311 0.427 10 0 BCAERN CC[C@@H](O)CCNC(=O)[C@@]1(OC)CCOC1 ZINC000353448580 366788276 /nfs/dbraw/zinc/78/82/76/366788276.db2.gz KOIKYKUGRJLZEH-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN Cc1cc(O)cc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000629631814 361521584 /nfs/dbraw/zinc/52/15/84/361521584.db2.gz JBSJLNWDCSBXTQ-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN CS[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CCCO1 ZINC000152479775 201200614 /nfs/dbraw/zinc/20/06/14/201200614.db2.gz AOPJKCYVUWSPMU-CIUDSAMLSA-N 0 0 233.333 0.394 10 0 BCAERN CC(C)n1nnnc1CN(C)[C@H](C)C(C)(C)O ZINC000448547246 201203075 /nfs/dbraw/zinc/20/30/75/201203075.db2.gz UCHUAYDGHUMGSB-SECBINFHSA-N 0 0 241.339 0.845 10 0 BCAERN NC1=NS(=O)(=O)c2sc(Cl)cc2N1 ZINC000013491154 181338709 /nfs/dbraw/zinc/33/87/09/181338709.db2.gz MJACTUZYFWEGEB-UHFFFAOYSA-N 0 0 237.693 0.830 10 0 BCAERN NC1=[NH+][C@@H]2CS[C@H](CCCCC(=O)[O-])[C@@H]2N1 ZINC000004556557 181339315 /nfs/dbraw/zinc/33/93/15/181339315.db2.gz WWVANQJRLPIHNS-ZXFLCMHBSA-N 0 0 243.332 0.402 10 0 BCAERN CCC(CC)(CO)CNC(=O)[C@H]1CNC(=O)C1 ZINC000153724174 201247695 /nfs/dbraw/zinc/24/76/95/201247695.db2.gz XHQJSFYMISRVLF-SECBINFHSA-N 0 0 242.319 0.037 10 0 BCAERN NC1=CSc2nc3ccccc3c(=O)n2N1 ZINC000010433798 181340330 /nfs/dbraw/zinc/34/03/30/181340330.db2.gz TYQFVWNZUQBYRB-UHFFFAOYSA-N 0 0 232.268 0.623 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000070618224 361638122 /nfs/dbraw/zinc/63/81/22/361638122.db2.gz YHFJPXDNORQCBZ-SNVBAGLBSA-N 0 0 201.266 0.696 10 0 BCAERN O=S1(=O)CCN[C@@H](c2ccco2)C1 ZINC000070627598 361680799 /nfs/dbraw/zinc/68/07/99/361680799.db2.gz VSBOZAPISCHEOE-SSDOTTSWSA-N 0 0 201.247 0.339 10 0 BCAERN [NH3+]C1CCN(C[C@H]2CC[C@@H](C(=O)[O-])O2)CC1 ZINC000051395399 181344715 /nfs/dbraw/zinc/34/47/15/181344715.db2.gz AGNNBGDLUOLGGW-ZJUUUORDSA-N 0 0 228.292 0.042 10 0 BCAERN [NH3+]CC(=O)N(CC(=O)[O-])c1ccc(Cl)cc1 ZINC000040484700 181348173 /nfs/dbraw/zinc/34/81/73/181348173.db2.gz BNNPEDYVIPREDG-UHFFFAOYSA-N 0 0 242.662 0.716 10 0 BCAERN COC(OC)[C@@H]1CC2(CCC1=O)OCCO2 ZINC000713938956 541302787 /nfs/dbraw/zinc/30/27/87/541302787.db2.gz AXNMLLHGCSEOJU-MRVPVSSYSA-N 0 0 230.260 0.718 10 0 BCAERN CO[C@@H](Cn1ccc(=O)c(N)c1)C1CC1 ZINC000400169622 541305180 /nfs/dbraw/zinc/30/51/80/541305180.db2.gz MNTDBULLUZLWJI-NSHDSACASA-N 0 0 208.261 0.856 10 0 BCAERN CNc1nc2n(n1)[C@@H]([C@@H]1CCOC1)CCN2 ZINC000234526745 541310973 /nfs/dbraw/zinc/31/09/73/541310973.db2.gz BLHGUFAVNUQZMX-HTQZYQBOSA-N 0 0 223.280 0.713 10 0 BCAERN COCCOCCC(=O)N[C@H]1C[C@H]1C ZINC000171045185 364035393 /nfs/dbraw/zinc/03/53/93/364035393.db2.gz SPHXMQDSPMUGPW-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@H]1CN(S(=O)(=O)N(C)C)CCS1 ZINC000171712140 364063097 /nfs/dbraw/zinc/06/30/97/364063097.db2.gz ODAIMWNTIWJPHT-ZETCQYMHSA-N 0 0 224.351 0.230 10 0 BCAERN CCCC[C@@H](C)[C@@](O)(C[NH3+])CC(=O)[O-] ZINC000725260001 541334561 /nfs/dbraw/zinc/33/45/61/541334561.db2.gz MDFCGGKZTBGTCE-SCZZXKLOSA-N 0 0 203.282 0.977 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CSC1 ZINC000630391764 364098829 /nfs/dbraw/zinc/09/88/29/364098829.db2.gz DIBFNCZAMLNZMR-HTRCEHHLSA-N 0 0 228.317 0.133 10 0 BCAERN [NH3+]CC(=O)Nc1cc(C(=O)[O-])ccc1F ZINC000037043357 181355916 /nfs/dbraw/zinc/35/59/16/181355916.db2.gz PHTJOZCYGZENSS-UHFFFAOYSA-N 0 0 212.180 0.421 10 0 BCAERN O=C(NC1CCCCC1)N[C@H]1CCOC[C@H]1O ZINC000630397207 364122685 /nfs/dbraw/zinc/12/26/85/364122685.db2.gz SVGZHAABOVTULP-WDEREUQCSA-N 0 0 242.319 0.768 10 0 BCAERN C[NH+](C)CC(=O)N[C@@H]1C[C@@H]2C[C@@H](C(=O)[O-])C[C@@H]12 ZINC000725263390 541336259 /nfs/dbraw/zinc/33/62/59/541336259.db2.gz XRTBISMGDSCUAW-SGIHWFKDSA-N 0 0 240.303 0.164 10 0 BCAERN CC(C)CC(=O)NC[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000725268927 541338055 /nfs/dbraw/zinc/33/80/55/541338055.db2.gz GPHMNCAQCAQGQF-ZJUUUORDSA-N 0 0 245.319 0.661 10 0 BCAERN CC1(C)OC[C@H]([C@@H](O)CNC(=O)C2CCC2)O1 ZINC000725269044 541338493 /nfs/dbraw/zinc/33/84/93/541338493.db2.gz JIPQTPMTSJTMQQ-VHSXEESVSA-N 0 0 243.303 0.415 10 0 BCAERN CCOC(=O)C(=O)N[C@H]1COC[C@@H]1C1CC1 ZINC000725269728 541339128 /nfs/dbraw/zinc/33/91/28/541339128.db2.gz QCZTWTPNIPQBLH-BDAKNGLRSA-N 0 0 227.260 0.091 10 0 BCAERN Cc1n[nH]cc1C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000067952537 370725777 /nfs/dbraw/zinc/72/57/77/370725777.db2.gz ZGTRQISRMCEVRE-HTQZYQBOSA-N 0 0 223.276 0.968 10 0 BCAERN CCNS(=O)(=O)CC(C)(C)OCC ZINC000725273586 541341157 /nfs/dbraw/zinc/34/11/57/541341157.db2.gz MVFGZXRVJUAZMU-UHFFFAOYSA-N 0 0 209.311 0.741 10 0 BCAERN CCCc1nc(=NCCOCCC[NH3+])s[n-]1 ZINC000630538327 364233650 /nfs/dbraw/zinc/23/36/50/364233650.db2.gz YVGBGMHSDBNRQP-UHFFFAOYSA-N 0 0 244.364 0.690 10 0 BCAERN CCOC(=O)CCC(=O)N[C@@H]1CCO[C@@H]1C ZINC000134524460 364403920 /nfs/dbraw/zinc/40/39/20/364403920.db2.gz LLJKBHNJLOUALD-RKDXNWHRSA-N 0 0 229.276 0.623 10 0 BCAERN C[C@]1(n2cccn2)CCS(=O)(=O)C1 ZINC000037761011 364603568 /nfs/dbraw/zinc/60/35/68/364603568.db2.gz IHMCMDOFKFOGDU-QMMMGPOBSA-N 0 0 200.263 0.417 10 0 BCAERN C[C@@]1(n2cccn2)CCS(=O)(=O)C1 ZINC000037761012 364604065 /nfs/dbraw/zinc/60/40/65/364604065.db2.gz IHMCMDOFKFOGDU-MRVPVSSYSA-N 0 0 200.263 0.417 10 0 BCAERN COc1cnn(CC[C@](C)([NH3+])C(=O)[O-])c1 ZINC000308913154 541368011 /nfs/dbraw/zinc/36/80/11/541368011.db2.gz HGPUCQLYQPGFJU-VIFPVBQESA-N 0 0 213.237 0.084 10 0 BCAERN O=C(Cc1ccoc1)[C@@H]1CCS(=O)(=O)C1 ZINC000130695328 364573611 /nfs/dbraw/zinc/57/36/11/364573611.db2.gz VBASMLCMBVAZLF-SECBINFHSA-N 0 0 228.269 0.826 10 0 BCAERN [NH3+]CCC(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000040473756 181369084 /nfs/dbraw/zinc/36/90/84/181369084.db2.gz NXPXVBLWQVZLEW-UHFFFAOYSA-N 0 0 226.207 0.811 10 0 BCAERN [NH3+]CCC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070501567 181368850 /nfs/dbraw/zinc/36/88/50/181368850.db2.gz JZFLYLQSHRNSAH-SFYZADRCSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@@H]1C[NH+](C[C@@](C)(N)C(=O)[O-])C[C@H]1C ZINC000252636192 364667314 /nfs/dbraw/zinc/66/73/14/364667314.db2.gz GPCIBGFJEWCUIB-NQMVMOMDSA-N 0 0 200.282 0.376 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1COCCN1 ZINC000252173556 364668190 /nfs/dbraw/zinc/66/81/90/364668190.db2.gz OMGZFASLDCWDOK-KXUCPTDWSA-N 0 0 212.293 0.280 10 0 BCAERN [NH3+]CCc1cc(=O)n(-c2ccncc2)[n-]1 ZINC000082639495 181370497 /nfs/dbraw/zinc/37/04/97/181370497.db2.gz WRFCYVHGJHUTED-UHFFFAOYSA-N 0 0 204.233 0.523 10 0 BCAERN Cn1ccc(C(=O)NC[C@@H](O)C(C)(C)C)n1 ZINC000324343183 541393180 /nfs/dbraw/zinc/39/31/80/541393180.db2.gz NEYNAHHXPBGTDB-SECBINFHSA-N 0 0 225.292 0.557 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCO[C@@H](C)C2 ZINC000227199363 541390345 /nfs/dbraw/zinc/39/03/45/541390345.db2.gz OBTSJCGTNLUJHB-UJNFCWOMSA-N 0 0 200.234 0.886 10 0 BCAERN CC1=C(C)C[C@@H](S(=O)(=O)[O-])[C@@H](CN(C)N)C1 ZINC000675078260 541390559 /nfs/dbraw/zinc/39/05/59/541390559.db2.gz CZBGBMRCRJVYPY-NXEZZACHSA-N 0 0 248.348 0.795 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1Cc1csnn1 ZINC000306968058 541407387 /nfs/dbraw/zinc/40/73/87/541407387.db2.gz NSXQFCZPSYTABN-IONNQARKSA-N 0 0 213.306 0.883 10 0 BCAERN [NH3+]CCCCCCC(=O)N[C@H](C(=O)[O-])C1CC1 ZINC000054523793 181375551 /nfs/dbraw/zinc/37/55/51/181375551.db2.gz FJEMRFILLPOOBU-NSHDSACASA-N 0 0 242.319 0.875 10 0 BCAERN [NH3+]CCCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] ZINC000037796937 181377969 /nfs/dbraw/zinc/37/79/69/181377969.db2.gz RWAMWXJWHJZTMR-VHSXEESVSA-N 0 0 240.303 0.509 10 0 BCAERN [NH3+]CCCCNC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000037796936 181377984 /nfs/dbraw/zinc/37/79/84/181377984.db2.gz RWAMWXJWHJZTMR-UWVGGRQHSA-N 0 0 240.303 0.509 10 0 BCAERN CCCCN(C)S(=O)(=O)NCc1cn[nH]c1 ZINC000038007235 168781919 /nfs/dbraw/zinc/78/19/19/168781919.db2.gz GYIZJZJWHNDOGU-UHFFFAOYSA-N 0 0 246.336 0.476 10 0 BCAERN C[C@@H]1C[C@H]([C@H]2CNC(=O)C[C@@H]2C(=O)[O-])CC[NH2+]1 ZINC000675053946 541433081 /nfs/dbraw/zinc/43/30/81/541433081.db2.gz BKZXFCNKZMOBAG-DOLQZWNJSA-N 0 0 240.303 0.211 10 0 BCAERN C[C@@H]1C[C@H]([C@@H]2CNC(=O)C[C@H]2C(=O)[O-])CC[NH2+]1 ZINC000675053951 541433161 /nfs/dbraw/zinc/43/31/61/541433161.db2.gz BKZXFCNKZMOBAG-KYXWUPHJSA-N 0 0 240.303 0.211 10 0 BCAERN CNS(=O)(=O)[C@@H](C)C[C@@H]1CCOC1 ZINC000669376277 541436304 /nfs/dbraw/zinc/43/63/04/541436304.db2.gz MEHPBDUCBMOZIE-YUMQZZPRSA-N 0 0 207.295 0.351 10 0 BCAERN CCn1cc([C@]2(C)O[C@@]2(C)C(=O)OC)nn1 ZINC000669384211 541437288 /nfs/dbraw/zinc/43/72/88/541437288.db2.gz QEGZDSGQHSDPAQ-UWVGGRQHSA-N 0 0 225.248 0.475 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@H]2C(C)C ZINC000669384259 541437616 /nfs/dbraw/zinc/43/76/16/541437616.db2.gz REQOTAYLJUWLEB-ATZCPNFKSA-N 0 0 214.261 0.990 10 0 BCAERN CCn1cc([C@@]2(C)O[C@@]2(C)C(=O)OC)nn1 ZINC000669384213 541437845 /nfs/dbraw/zinc/43/78/45/541437845.db2.gz QEGZDSGQHSDPAQ-ZJUUUORDSA-N 0 0 225.248 0.475 10 0 BCAERN [NH3+]CCCc1nc(CC(=O)[O-])cs1 ZINC000011887439 181387522 /nfs/dbraw/zinc/38/75/22/181387522.db2.gz NMJBPBBHPKBPAD-UHFFFAOYSA-N 0 0 200.263 0.662 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CC(CC2CC2)C1 ZINC000622250694 370801997 /nfs/dbraw/zinc/80/19/97/370801997.db2.gz UTJVRXPLZQFKKR-SNVBAGLBSA-N 0 0 222.288 0.381 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCSCC1 ZINC000171381715 365194494 /nfs/dbraw/zinc/19/44/94/365194494.db2.gz FSUVBESISBXEFR-YUMQZZPRSA-N 0 0 229.301 0.371 10 0 BCAERN COC[C@@H](C)C(=O)NCC1CCOCC1 ZINC000171466181 365201616 /nfs/dbraw/zinc/20/16/16/365201616.db2.gz UZOUUEVWOHKJEL-SECBINFHSA-N 0 0 215.293 0.812 10 0 BCAERN COC[C@H](C)C(=O)NCCC(=O)NC(C)C ZINC000171527326 365209743 /nfs/dbraw/zinc/20/97/43/365209743.db2.gz DSVSMLNJXZVENK-VIFPVBQESA-N 0 0 230.308 0.300 10 0 BCAERN COCCOCCNC(=O)[C@@H](C)COC ZINC000171533354 365211009 /nfs/dbraw/zinc/21/10/09/365211009.db2.gz XNYIARODXQVMQL-VIFPVBQESA-N 0 0 219.281 0.048 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCOC2)CCS1 ZINC000171565113 365216864 /nfs/dbraw/zinc/21/68/64/365216864.db2.gz GBCVCHHFNYYJCW-IUCAKERBSA-N 0 0 215.318 0.987 10 0 BCAERN CNC(=O)CCN(C)C(=O)N[C@H](C)C(C)C ZINC000171897496 365252567 /nfs/dbraw/zinc/25/25/67/365252567.db2.gz REQFMMXNMJMPAV-SECBINFHSA-N 0 0 229.324 0.808 10 0 BCAERN O=C(Cc1ccon1)N1C[C@H](F)C[C@@H]1CO ZINC000444580753 193050208 /nfs/dbraw/zinc/05/02/08/193050208.db2.gz UQWIZDWJSHXGRD-VXNVDRBHSA-N 0 0 228.223 0.148 10 0 BCAERN O=C(c1ccon1)N1C[C@H](F)C[C@H]1CO ZINC000444540391 193050633 /nfs/dbraw/zinc/05/06/33/193050633.db2.gz AOERAQXPVBIOBM-RQJHMYQMSA-N 0 0 214.196 0.220 10 0 BCAERN C[C@@H]1CN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)C[C@@H](C)O1 ZINC000675060714 541464191 /nfs/dbraw/zinc/46/41/91/541464191.db2.gz MRNIUSOGCHSBDX-ZNSHCXBVSA-N 0 0 242.319 0.158 10 0 BCAERN O=Cc1ccc(N2C[C@@H]3C[C@H]2CO3)cn1 ZINC000675063317 541464760 /nfs/dbraw/zinc/46/47/60/541464760.db2.gz CBQGXXDQTGLMSO-QWRGUYRKSA-N 0 0 204.229 0.872 10 0 BCAERN CN(c1ccc(C=O)o1)[C@@H]1COC[C@H]1O ZINC000675064804 541466949 /nfs/dbraw/zinc/46/69/49/541466949.db2.gz TZOWAAMILZGWKW-RKDXNWHRSA-N 0 0 211.217 0.288 10 0 BCAERN CN(c1ccc(C=O)o1)[C@H]1COC[C@H]1O ZINC000675064802 541466981 /nfs/dbraw/zinc/46/69/81/541466981.db2.gz TZOWAAMILZGWKW-DTWKUNHWSA-N 0 0 211.217 0.288 10 0 BCAERN C[C@@H]1CC[C@@H](Cn2ccc(=O)c(N)c2)O1 ZINC000232001073 541503357 /nfs/dbraw/zinc/50/33/57/541503357.db2.gz CVYQOBYGJVJAAV-BDAKNGLRSA-N 0 0 208.261 0.998 10 0 BCAERN COC(=O)c1nc2n(n1)[C@@H](C)C[C@H](C)N2 ZINC000232307589 541504158 /nfs/dbraw/zinc/50/41/58/541504158.db2.gz WUJIAXLVOMDBGU-WDSKDSINSA-N 0 0 210.237 0.830 10 0 BCAERN CC[C@H]1[C@H](C)CNc2c(C(N)=O)cnn21 ZINC000234082321 541510836 /nfs/dbraw/zinc/51/08/36/541510836.db2.gz KMXFQFPKUHORAG-SVRRBLITSA-N 0 0 208.265 0.995 10 0 BCAERN CC[C@]([NH3+])(CCCn1ccnc1)C(=O)[O-] ZINC000234174177 541510839 /nfs/dbraw/zinc/51/08/39/541510839.db2.gz LYIZMTKDDVJGQC-JTQLQIEISA-N 0 0 211.265 0.855 10 0 BCAERN Cn1ncc(N[C@@H]2C[C@H]2CO)c(Cl)c1=O ZINC000382226108 541513069 /nfs/dbraw/zinc/51/30/69/541513069.db2.gz OHRMYMNCZWVIMW-NTSWFWBYSA-N 0 0 229.667 0.226 10 0 BCAERN CCCS(=O)(=O)CCn1cc(C)c(N)n1 ZINC000233266978 541509223 /nfs/dbraw/zinc/50/92/23/541509223.db2.gz MUKJGCZOGUPODO-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN CCc1nnc(C[NH2+][C@@H](COC)C2CC2)n1C ZINC000183445225 367023562 /nfs/dbraw/zinc/02/35/62/367023562.db2.gz RCSWLQCCBZQZAY-JTQLQIEISA-N 0 0 238.335 0.892 10 0 BCAERN CC1(C)C[C@H](N2CCC(=O)C2=O)CCO1 ZINC000215391092 370837136 /nfs/dbraw/zinc/83/71/36/370837136.db2.gz JTCLXPNQCAILML-MRVPVSSYSA-N 0 0 211.261 0.745 10 0 BCAERN CO[C@H](C)c1nc(=N[C@@H](C)[C@@H](C)[NH3+])s[n-]1 ZINC000381729719 367451942 /nfs/dbraw/zinc/45/19/42/367451942.db2.gz KUNLIXQFVIKBLA-DSYKOEDSSA-N 0 0 230.337 0.815 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N([C@H](C)C(=O)[O-])C1CC1 ZINC000383441815 367623446 /nfs/dbraw/zinc/62/34/46/367623446.db2.gz YMUHUYAYZIVFCW-APPZFPTMSA-N 0 0 228.292 0.578 10 0 BCAERN CCCNS(=O)(=O)N1CCC[C@H](O)[C@@H]1C ZINC000384732238 367723558 /nfs/dbraw/zinc/72/35/58/367723558.db2.gz JXSCFTZPIMSAIB-IUCAKERBSA-N 0 0 236.337 0.076 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](O)[C@@H]2C)O1 ZINC000385094381 367788061 /nfs/dbraw/zinc/78/80/61/367788061.db2.gz YNOKGCFLWQXPJR-LMLFDSFASA-N 0 0 227.304 0.926 10 0 BCAERN CC[C@H]1[C@H](CO)CCN1C(=O)[C@@H]1CCCO1 ZINC000386014851 367896602 /nfs/dbraw/zinc/89/66/02/367896602.db2.gz UXFAJIFVHYFPFG-DCAQKATOSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CC(=O)N[C@H](C)C1 ZINC000387112176 368051429 /nfs/dbraw/zinc/05/14/29/368051429.db2.gz IVRFZSJLILPSSN-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H](N)C(=O)O[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000252779402 368063418 /nfs/dbraw/zinc/06/34/18/368063418.db2.gz LPVCTNMJBSFXET-BZNPZCIMSA-N 0 0 201.266 0.833 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)nn1C ZINC000615694612 368208494 /nfs/dbraw/zinc/20/84/94/368208494.db2.gz PCVFDOOIDXAUBL-NXEZZACHSA-N 0 0 237.303 0.762 10 0 BCAERN CCn1c(=O)[nH]nc1-c1ccc2c(c1)OCO2 ZINC000033883204 368322261 /nfs/dbraw/zinc/32/22/61/368322261.db2.gz MTTOIYLOOURSTB-UHFFFAOYSA-N 0 0 233.227 0.987 10 0 BCAERN Cn1nc(Cl)cc(N2CCOCC2)c1=O ZINC000226011334 368367823 /nfs/dbraw/zinc/36/78/23/368367823.db2.gz QFZHISBLDVHMKQ-UHFFFAOYSA-N 0 0 229.667 0.270 10 0 BCAERN Nc1ncnc2c1ncn2-c1ccccn1 ZINC000101242237 368338576 /nfs/dbraw/zinc/33/85/76/368338576.db2.gz CEWUWZSUURGZBJ-UHFFFAOYSA-N 0 0 212.216 0.793 10 0 BCAERN C[C@H]1CN(c2ccnc3ncnn32)C[C@H](C)O1 ZINC000115881382 368342609 /nfs/dbraw/zinc/34/26/09/368342609.db2.gz DWUIHORIDDSXNV-IUCAKERBSA-N 0 0 233.275 0.738 10 0 BCAERN COC(=O)[C@H]1CCc2cc(-n3cnnn3)ncc21 ZINC000146386125 368349295 /nfs/dbraw/zinc/34/92/95/368349295.db2.gz ZGSDOLPHCIEKRK-QMMMGPOBSA-N 0 0 245.242 0.260 10 0 BCAERN CS(=O)(=O)N1Cc2ccccc2C(=O)C1 ZINC000200099476 368353442 /nfs/dbraw/zinc/35/34/42/368353442.db2.gz DLYQPBXWDTYBMW-UHFFFAOYSA-N 0 0 225.269 0.645 10 0 BCAERN COc1cccc([C@@H]2NC[C@H](C)NC2=O)c1 ZINC000212021118 368397563 /nfs/dbraw/zinc/39/75/63/368397563.db2.gz OIBOEJHWWZSLCV-KWQFWETISA-N 0 0 220.272 0.844 10 0 BCAERN COc1ccc2c(c1)CC(=O)N(C)C2=O ZINC000139345307 368391131 /nfs/dbraw/zinc/39/11/31/368391131.db2.gz RQLKKNYWDZGZRC-UHFFFAOYSA-N 0 0 205.213 0.850 10 0 BCAERN NS(=O)(=O)c1ccc(C=O)cc1Cl ZINC000148865832 368395188 /nfs/dbraw/zinc/39/51/88/368395188.db2.gz LWXUURRSFRGSQW-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@H]1CCN(C)C(=O)C1 ZINC000046254422 368440090 /nfs/dbraw/zinc/44/00/90/368440090.db2.gz SMDBBFXHOZMFLI-UWVGGRQHSA-N 0 0 240.303 0.102 10 0 BCAERN Cc1cc(C(=O)N2CC(n3cccn3)C2)n(C)n1 ZINC000057799781 368500091 /nfs/dbraw/zinc/50/00/91/368500091.db2.gz MPZZBXGISJNSCI-UHFFFAOYSA-N 0 0 245.286 0.622 10 0 BCAERN O=C([C@@H]1CCCO1)N1CC(n2cccn2)C1 ZINC000057891660 368503342 /nfs/dbraw/zinc/50/33/42/368503342.db2.gz POLLAAXTZBJORQ-JTQLQIEISA-N 0 0 221.260 0.445 10 0 BCAERN O=C([C@@H]1CC12CC2)N1CCO[C@H](CO)C1 ZINC000622451248 370926556 /nfs/dbraw/zinc/92/65/56/370926556.db2.gz ZTWWLPVNVAWQEJ-IUCAKERBSA-N 0 0 211.261 0.006 10 0 BCAERN O=C([C@H]1CC12CC2)N1CCO[C@H](CO)C1 ZINC000622451247 370926994 /nfs/dbraw/zinc/92/69/94/370926994.db2.gz ZTWWLPVNVAWQEJ-DTWKUNHWSA-N 0 0 211.261 0.006 10 0 BCAERN COC(=O)[C@H]1C(=O)COc2ccccc21 ZINC000002031855 368740018 /nfs/dbraw/zinc/74/00/18/368740018.db2.gz PESOGYSRCPWDHV-SNVBAGLBSA-N 0 0 206.197 0.905 10 0 BCAERN COC(=O)/C=C/c1ccccc1S(N)(=O)=O ZINC000002016196 368734768 /nfs/dbraw/zinc/73/47/68/368734768.db2.gz SMWJHXUZYMSWDL-VOTSOKGWSA-N 0 0 241.268 0.520 10 0 BCAERN Cc1cn(C)nc1C(=O)N(C)[C@H](C)CO ZINC000622462058 370935642 /nfs/dbraw/zinc/93/56/42/370935642.db2.gz KUPYJBCHCRCBNC-MRVPVSSYSA-N 0 0 211.265 0.181 10 0 BCAERN Nc1ccn(-c2ccc(F)cc2)c(=O)n1 ZINC000083324195 368762130 /nfs/dbraw/zinc/76/21/30/368762130.db2.gz WFQMDRWPTAZRDC-UHFFFAOYSA-N 0 0 205.192 0.954 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110352935 368748000 /nfs/dbraw/zinc/74/80/00/368748000.db2.gz ZPAFWQGMGAKVPF-CBAPKCEASA-N 0 0 210.277 0.379 10 0 BCAERN CCOC(=O)C1(C(=O)OCC)CCCN1 ZINC000113611116 368898071 /nfs/dbraw/zinc/89/80/71/368898071.db2.gz DHWOXCBGAJCELU-UHFFFAOYSA-N 0 0 215.249 0.235 10 0 BCAERN C[C@@](CO)([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000002585957 368849290 /nfs/dbraw/zinc/84/92/90/368849290.db2.gz SUJRVIKCRBFYAY-NSHDSACASA-N 0 0 209.245 0.612 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1O ZINC000253352050 368936936 /nfs/dbraw/zinc/93/69/36/368936936.db2.gz NHZQJIGZAWZHHU-NAKRPEOUSA-N 0 0 227.304 0.831 10 0 BCAERN CCC1([C@@H](C)C[C@@H](C)O)C(=O)NC(=O)NC1=O ZINC000005819449 369029847 /nfs/dbraw/zinc/02/98/47/369029847.db2.gz XYOPMDJVSWQZTM-NKWVEPMBSA-N 0 0 242.275 0.156 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1ccon1 ZINC000616606504 369100614 /nfs/dbraw/zinc/10/06/14/369100614.db2.gz FPSCRJMUBZWZQS-SSDOTTSWSA-N 0 0 217.250 0.015 10 0 BCAERN NS(=O)(=O)c1c[nH]nc1C1CCCC1 ZINC000054079621 369054995 /nfs/dbraw/zinc/05/49/95/369054995.db2.gz CVQQLMODXLHEJO-UHFFFAOYSA-N 0 0 215.278 0.715 10 0 BCAERN OCCN1c2ccccc2NC[C@@H]1c1cn[nH]n1 ZINC000616692778 369115495 /nfs/dbraw/zinc/11/54/95/369115495.db2.gz ZNWIMDVNBAUHPZ-GFCCVEGCSA-N 0 0 245.286 0.770 10 0 BCAERN OCCN1CCCO[C@H](c2cccnn2)C1 ZINC000616681677 369111584 /nfs/dbraw/zinc/11/15/84/369111584.db2.gz SLCOUUJKOHUVEH-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN CO[C@@H]1CN(S(C)(=O)=O)c2ccccc2N1 ZINC000616692019 369114198 /nfs/dbraw/zinc/11/41/98/369114198.db2.gz IOOXAGDALFLLAY-SNVBAGLBSA-N 0 0 242.300 0.851 10 0 BCAERN NC(=O)N1C[C@H](CCO)Nc2ccccc21 ZINC000616691645 369114565 /nfs/dbraw/zinc/11/45/65/369114565.db2.gz PVAJYJSXUVQGGA-QMMMGPOBSA-N 0 0 221.260 0.748 10 0 BCAERN NC(=O)N1C[C@H](CO)Nc2ccccc21 ZINC000616692186 369114759 /nfs/dbraw/zinc/11/47/59/369114759.db2.gz SAVYESVWBKWAAV-SSDOTTSWSA-N 0 0 207.233 0.358 10 0 BCAERN CCNC(=O)C(C)(C)CNC(=O)[C@@H](C)COC ZINC000155185991 326187978 /nfs/dbraw/zinc/18/79/78/326187978.db2.gz IBUYULJERUKAFX-VIFPVBQESA-N 0 0 244.335 0.547 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000619119810 369290085 /nfs/dbraw/zinc/29/00/85/369290085.db2.gz AUEURMLGCIAAQC-KXUCPTDWSA-N 0 0 240.303 0.148 10 0 BCAERN COC(=O)c1cncc(NCC2CC(O)C2)n1 ZINC000091418063 369407339 /nfs/dbraw/zinc/40/73/39/369407339.db2.gz YKBZJCVMPYATIB-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CC1(C(=O)N2CC[C@@H]3OCC[NH2+][C@H]3C2)CC1 ZINC000404063202 369418394 /nfs/dbraw/zinc/41/83/94/369418394.db2.gz MZCFJWCOUSNZER-UWVGGRQHSA-N 0 0 224.304 0.376 10 0 BCAERN CCCCC(=O)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000404065238 369418599 /nfs/dbraw/zinc/41/85/99/369418599.db2.gz NQWUCCKKETUQCO-MNOVXSKESA-N 0 0 226.320 0.766 10 0 BCAERN CC1(C)C[C@]2(C[NH2+]C[C@H]2C(=O)[O-])CCO1 ZINC000069548235 370950764 /nfs/dbraw/zinc/95/07/64/370950764.db2.gz OQIPYWMBDMIQTC-KWQFWETISA-N 0 0 213.277 0.866 10 0 BCAERN Cc1c(C(=O)N[C@@H]2CCC[C@@H](O)C2)cnn1C ZINC000620195914 369762915 /nfs/dbraw/zinc/76/29/15/369762915.db2.gz ZGOPTZSVMBEBBN-NXEZZACHSA-N 0 0 237.303 0.762 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1csnn1 ZINC000620228707 369778838 /nfs/dbraw/zinc/77/88/38/369778838.db2.gz JEULNWMMYOQMAF-BQBZGAKWSA-N 0 0 227.289 0.571 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCCO2)C[C@]1(C)CO ZINC000620461159 369886330 /nfs/dbraw/zinc/88/63/30/369886330.db2.gz TYVMNIYCWFYTHG-HOSYDEDBSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@@]1(C)CO ZINC000620461161 369887015 /nfs/dbraw/zinc/88/70/15/369887015.db2.gz TYVMNIYCWFYTHG-NHCYSSNCSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1cnc(C(=O)NC2CC(CO)C2)cn1 ZINC000620890172 370045291 /nfs/dbraw/zinc/04/52/91/370045291.db2.gz BELQANRFQGIKIR-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN C[NH2+][C@H](C)C(=O)NCCOCc1ccccc1 ZINC000307493923 370001380 /nfs/dbraw/zinc/00/13/80/370001380.db2.gz BDUWSHAIEADZBM-LLVKDONJSA-N 0 0 236.315 0.927 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC2CC(CO)C2)O1 ZINC000620880588 370034242 /nfs/dbraw/zinc/03/42/42/370034242.db2.gz UAGFYLSMKBIAAA-SEZDTBSWSA-N 0 0 213.277 0.441 10 0 BCAERN COC1(C(=O)NC2CC(CO)C2)CCCC1 ZINC000620881631 370036178 /nfs/dbraw/zinc/03/61/78/370036178.db2.gz QTZBAIWCENHCNE-UHFFFAOYSA-N 0 0 227.304 0.833 10 0 BCAERN CCc1nn(C)cc1C(=O)NC1CC(CO)C1 ZINC000620882495 370038485 /nfs/dbraw/zinc/03/84/85/370038485.db2.gz QKMUFLRWECZAFX-UHFFFAOYSA-N 0 0 237.303 0.483 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620882621 370038617 /nfs/dbraw/zinc/03/86/17/370038617.db2.gz WBVQRKSTTCSXPI-NFTFJBJSSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@]1(C(=O)NC2CC(CO)C2)CCOC1 ZINC000620882423 370038663 /nfs/dbraw/zinc/03/86/63/370038663.db2.gz NKKKCYIBHFVMFV-NWGYLPEXSA-N 0 0 213.277 0.300 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1CCSC1 ZINC000620883373 370040624 /nfs/dbraw/zinc/04/06/24/370040624.db2.gz VZHFINQRTUUPRA-MGURRDGZSA-N 0 0 215.318 0.627 10 0 BCAERN O=C(CC(F)(F)F)NC1CC(CO)C1 ZINC000620885716 370042660 /nfs/dbraw/zinc/04/26/60/370042660.db2.gz VSHDLJLMEQTBES-UHFFFAOYSA-N 0 0 211.183 0.826 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)[C@H]2COCCN2)CC1 ZINC000252671290 370110374 /nfs/dbraw/zinc/11/03/74/370110374.db2.gz ONEWGDOIWPVLPL-GMTAPVOTSA-N 0 0 226.320 0.670 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000075523944 370141894 /nfs/dbraw/zinc/14/18/94/370141894.db2.gz RNGVCWNJNHCPKE-HLTSFMKQSA-N 0 0 225.292 0.302 10 0 BCAERN Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@H]1C[C@H]1C ZINC000075524717 370142167 /nfs/dbraw/zinc/14/21/67/370142167.db2.gz YEXJZSPOJRBKHH-VDTYLAMSSA-N 0 0 247.254 0.963 10 0 BCAERN CCCNC(=O)CCNC(=O)N[C@H]1C[C@H]1C ZINC000076076173 370210870 /nfs/dbraw/zinc/21/08/70/370210870.db2.gz XVTNDALETGOCAS-BDAKNGLRSA-N 0 0 227.308 0.610 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCNC(=O)C1CC1 ZINC000075978211 370195909 /nfs/dbraw/zinc/19/59/09/370195909.db2.gz GQSVFGKGYAZFOL-CBAPKCEASA-N 0 0 225.292 0.220 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)N[C@@H]1C[C@@H]1C ZINC000075980930 370196287 /nfs/dbraw/zinc/19/62/87/370196287.db2.gz QJAVEQVFBRHEET-LPEHRKFASA-N 0 0 241.335 0.999 10 0 BCAERN OC[C@@H]1CCCN1c1nccc2nccnc21 ZINC000621263772 370197550 /nfs/dbraw/zinc/19/75/50/370197550.db2.gz DTXKKQNEWIBBCX-VIFPVBQESA-N 0 0 230.271 0.986 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 ZINC000112283954 370273493 /nfs/dbraw/zinc/27/34/93/370273493.db2.gz MUFSIWSSCQTGCH-NXEZZACHSA-N 0 0 241.287 0.435 10 0 BCAERN CO[C@H]1CN(Cc2noc(CN)n2)CC[C@@H]1C ZINC000310031910 370291201 /nfs/dbraw/zinc/29/12/01/370291201.db2.gz PTWZGFCOIQMJCL-IUCAKERBSA-N 0 0 240.307 0.385 10 0 BCAERN O=C(NCC[C@H]1CC1(F)F)[C@@H]1COCCN1 ZINC000621674037 370426922 /nfs/dbraw/zinc/42/69/22/370426922.db2.gz MAHRDMHTRFJGEH-YUMQZZPRSA-N 0 0 234.246 0.136 10 0 BCAERN CCOC(=O)[C@H](CC(=O)OC)C(C)=O ZINC000113872927 370506984 /nfs/dbraw/zinc/50/69/84/370506984.db2.gz JTZJKKUGMKCAQY-SSDOTTSWSA-N 0 0 202.206 0.318 10 0 BCAERN CCC[C@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1 ZINC000013339609 371044465 /nfs/dbraw/zinc/04/44/65/371044465.db2.gz YLHOHANRUSKHKO-QXEWZRGKSA-N 0 0 230.260 0.354 10 0 BCAERN Cn1nnnc1NC[C@@H]1CCCC[C@@H]1O ZINC000082997409 371058662 /nfs/dbraw/zinc/05/86/62/371058662.db2.gz UKQYHOGDRZPSKQ-YUMQZZPRSA-N 0 0 211.269 0.173 10 0 BCAERN COC[C@H](C)NC(=O)Cc1ccccc1N ZINC000019275279 371128877 /nfs/dbraw/zinc/12/88/77/371128877.db2.gz WFRWFMWONPPWPJ-VIFPVBQESA-N 0 0 222.288 0.962 10 0 BCAERN CCNC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000123947982 371129399 /nfs/dbraw/zinc/12/93/99/371129399.db2.gz GCLAYMNZANROEJ-SECBINFHSA-N 0 0 215.297 0.026 10 0 BCAERN NS(=O)(=O)c1cc(OC2CC2)c(F)cn1 ZINC000095734421 181530559 /nfs/dbraw/zinc/53/05/59/181530559.db2.gz WZXATPLNWZFUOS-UHFFFAOYSA-N 0 0 232.236 0.409 10 0 BCAERN NS(=O)(=O)c1ccc(O)c2ncccc12 ZINC000088120851 181531526 /nfs/dbraw/zinc/53/15/26/181531526.db2.gz QPXVCGVHJVUJSW-UHFFFAOYSA-N 0 0 224.241 0.588 10 0 BCAERN [NH3+][C@@H](Cc1cnn2ccccc12)C(=O)[O-] ZINC000033903376 181558469 /nfs/dbraw/zinc/55/84/69/181558469.db2.gz KPOIYQLWQBUZIS-QMMMGPOBSA-N 0 0 205.217 0.289 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1cc(O)c(Cl)c(O)c1 ZINC000013818295 181607443 /nfs/dbraw/zinc/60/74/43/181607443.db2.gz USIUFCSLBYEOHA-ZETCQYMHSA-N 0 0 217.608 0.836 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1cc(Cl)ccc1CO ZINC000072196230 181607817 /nfs/dbraw/zinc/60/78/17/181607817.db2.gz RPSXTVVUUHNNGG-QMMMGPOBSA-N 0 0 215.636 0.917 10 0 BCAERN C[C@@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)CC[C@H]2O1 ZINC000249683929 259547075 /nfs/dbraw/zinc/54/70/75/259547075.db2.gz DETSAQPEXFKZHS-FXPVBKGRSA-N 0 0 245.344 0.978 10 0 BCAERN Nc1c[nH]c(C(=O)N[C@@H]2CCCC[C@H]2O)c1 ZINC000051988764 181673176 /nfs/dbraw/zinc/67/31/76/181673176.db2.gz SHMAOQMMTYSYTF-PSASIEDQSA-N 0 0 223.276 0.630 10 0 BCAERN Nc1cc(CN2CCNC(=O)C2)ccc1Cl ZINC000037402444 181682052 /nfs/dbraw/zinc/68/20/52/181682052.db2.gz XJQPUXCFFIMXCZ-UHFFFAOYSA-N 0 0 239.706 0.854 10 0 BCAERN Nc1ccc(=O)n(Cc2ccccn2)c1 ZINC000019385331 181699280 /nfs/dbraw/zinc/69/92/80/181699280.db2.gz NNMNGHGCIIPVDK-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN Nc1ccc(F)cc1S(=O)(=O)NC1CC1 ZINC000037928682 181712849 /nfs/dbraw/zinc/71/28/49/181712849.db2.gz ZYXXLFABYQJUJC-UHFFFAOYSA-N 0 0 230.264 0.849 10 0 BCAERN Nc1cccc(NC(=O)NCC(=O)NC2CC2)c1 ZINC000036782719 181746492 /nfs/dbraw/zinc/74/64/92/181746492.db2.gz RVYBYJVDDVIZKC-UHFFFAOYSA-N 0 0 248.286 0.669 10 0 BCAERN Nc1cccc(OC2CC2)c1S(N)(=O)=O ZINC000095737525 181746776 /nfs/dbraw/zinc/74/67/76/181746776.db2.gz HOZPSRJAFNKAKE-UHFFFAOYSA-N 0 0 228.273 0.457 10 0 BCAERN Nc1ccsc1C(=O)N(CCO)C1CC1 ZINC000040304918 181767276 /nfs/dbraw/zinc/76/72/76/181767276.db2.gz FKOFTYILLHGIFT-UHFFFAOYSA-N 0 0 226.301 0.927 10 0 BCAERN Nc1cnccc1[S@@](=O)C[C@@H]1CCCO1 ZINC000050478524 181770820 /nfs/dbraw/zinc/77/08/20/181770820.db2.gz PDXCLVJGEIGYSJ-VXJOIVPMSA-N 0 0 226.301 0.950 10 0 BCAERN Nc1cccnc1S(=O)(=O)C[C@H]1CCCO1 ZINC000042193518 181759622 /nfs/dbraw/zinc/75/96/22/181759622.db2.gz HHWDQRNCERGEJC-MRVPVSSYSA-N 0 0 242.300 0.617 10 0 BCAERN Nc1ccn(CC(=O)Nc2nccs2)n1 ZINC000050465727 181760749 /nfs/dbraw/zinc/76/07/49/181760749.db2.gz YWEKLNPNVQBRGS-UHFFFAOYSA-N 0 0 223.261 0.561 10 0 BCAERN Nc1ccn(CC(=O)NCc2cccs2)n1 ZINC000050466198 181760987 /nfs/dbraw/zinc/76/09/87/181760987.db2.gz UIBHDOWPBNNVEO-UHFFFAOYSA-N 0 0 236.300 0.843 10 0 BCAERN Nc1ccnc(C(=O)NC[C@@H]2CCOC2)c1 ZINC000061148804 181762622 /nfs/dbraw/zinc/76/26/22/181762622.db2.gz HUPXZLHYAIMVJR-QMMMGPOBSA-N 0 0 221.260 0.430 10 0 BCAERN CCN1C(=O)N=C(N)[C@H]1c1nccs1 ZINC000161842678 371570472 /nfs/dbraw/zinc/57/04/72/371570472.db2.gz SHNRMAVWSTXXBQ-YFKPBYRVSA-N 0 0 210.262 0.997 10 0 BCAERN CC1(C)[C@H]2CC[C@]1(C)C(=O)N(CO)C2=O ZINC000028120390 371573192 /nfs/dbraw/zinc/57/31/92/371573192.db2.gz NOPULXBRCIELML-WRWORJQWSA-N 0 0 211.261 0.748 10 0 BCAERN Nc1cnn(CC(=O)NCC2CCCC2)c1 ZINC000035321241 181771718 /nfs/dbraw/zinc/77/17/18/181771718.db2.gz UXYFRVOSPASGOE-UHFFFAOYSA-N 0 0 222.292 0.772 10 0 BCAERN O=C(c1cncc(F)c1)[C@@H]1COCCN1 ZINC000226432467 371667838 /nfs/dbraw/zinc/66/78/38/371667838.db2.gz WMJUMVQFTCYKQW-VIFPVBQESA-N 0 0 210.208 0.392 10 0 BCAERN Cc1ccc(C(=O)[C@@]2(N)CCOC2)cn1 ZINC000226469117 371671566 /nfs/dbraw/zinc/67/15/66/371671566.db2.gz RSOWGIHVDQYHGS-LLVKDONJSA-N 0 0 206.245 0.691 10 0 BCAERN N[C@]1(C(=O)c2cncc(F)c2)CCOC1 ZINC000226472310 371672340 /nfs/dbraw/zinc/67/23/40/371672340.db2.gz HQLNVVSJPLGEII-SNVBAGLBSA-N 0 0 210.208 0.521 10 0 BCAERN Nc1nc(S(=O)(=O)c2ccccc2)no1 ZINC000026479467 181788131 /nfs/dbraw/zinc/78/81/31/181788131.db2.gz MVNNSMDQDDZPPR-UHFFFAOYSA-N 0 0 225.229 0.485 10 0 BCAERN Nc1nc2nn(-c3ccc(F)cc3)nc2c(=O)[nH]1 ZINC000072417392 181789164 /nfs/dbraw/zinc/78/91/64/181789164.db2.gz IZTMCHYWVXHUBK-UHFFFAOYSA-N 0 0 246.205 0.637 10 0 BCAERN CC[C@H]1CN=C(NC(C)(C)C(N)=O)S1 ZINC000230005665 371632551 /nfs/dbraw/zinc/63/25/51/371632551.db2.gz CWZKUFUAUBJHFU-LURJTMIESA-N 0 0 215.322 0.721 10 0 BCAERN CC(=O)c1nc(N2CCN(C)CC2)no1 ZINC000162285204 371647291 /nfs/dbraw/zinc/64/72/91/371647291.db2.gz DSVUZDCYVRKZGP-UHFFFAOYSA-N 0 0 210.237 0.024 10 0 BCAERN COC(=O)C(=O)N1CCc2ccccc21 ZINC000162301955 371654742 /nfs/dbraw/zinc/65/47/42/371654742.db2.gz AGXMBUSWBOQEEH-UHFFFAOYSA-N 0 0 205.213 0.749 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1cccc(F)c1 ZINC000162309646 371654979 /nfs/dbraw/zinc/65/49/79/371654979.db2.gz ZDGNSVUMYPHUKY-ZCFIWIBFSA-N 0 0 218.253 0.680 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CC[C@@H](C)C1 ZINC000226662991 371719617 /nfs/dbraw/zinc/71/96/17/371719617.db2.gz SYVQWIIXTMOQDJ-HTQZYQBOSA-N 0 0 207.295 0.039 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CCC[C@@H](C)C1 ZINC000226700929 371725617 /nfs/dbraw/zinc/72/56/17/371725617.db2.gz VOECMZNIHZYXLE-RKDXNWHRSA-N 0 0 221.322 0.429 10 0 BCAERN C[C@@H](CO)S[C@@H]1CCS(=O)(=O)C1 ZINC000162617665 371730912 /nfs/dbraw/zinc/73/09/12/371730912.db2.gz AOECVYFISLSRRF-NKWVEPMBSA-N 0 0 210.320 0.288 10 0 BCAERN Nc1cnc(N[C@@H]2CCCNC2=O)s1 ZINC000226739575 371733335 /nfs/dbraw/zinc/73/33/35/371733335.db2.gz ZYYQJSFCRZRHCU-RXMQYKEDSA-N 0 0 212.278 0.416 10 0 BCAERN CC(C)(CO)N1CCCCS1(=O)=O ZINC000162632033 371734164 /nfs/dbraw/zinc/73/41/64/371734164.db2.gz SJQCTSIOVYTEKG-UHFFFAOYSA-N 0 0 207.295 0.183 10 0 BCAERN Nc1cnc(NC[C@@H]2CCC(=O)N2)s1 ZINC000226744552 371735553 /nfs/dbraw/zinc/73/55/53/371735553.db2.gz PGNPASGHAGNHIB-YFKPBYRVSA-N 0 0 212.278 0.416 10 0 BCAERN Nc1csc([C@@H]2CN3CCN2CC3)n1 ZINC000131848303 371697172 /nfs/dbraw/zinc/69/71/72/371697172.db2.gz GPFSGYBCRWMOIG-ZETCQYMHSA-N 0 0 210.306 0.398 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCC(N)=S ZINC000226584732 371701816 /nfs/dbraw/zinc/70/18/16/371701816.db2.gz KZKUECCMJLSWDR-RNFRBKRXSA-N 0 0 200.307 0.825 10 0 BCAERN O=S1(=O)CC[C@@H](NO)c2ccccc21 ZINC000132175519 371761709 /nfs/dbraw/zinc/76/17/09/371761709.db2.gz JUGIIHYCEPGMJJ-MRVPVSSYSA-N 0 0 213.258 0.884 10 0 BCAERN Nc1ncccc1S(=O)(=O)NC1CC1 ZINC000050637637 181803178 /nfs/dbraw/zinc/80/31/78/181803178.db2.gz VFZJFGQSIOKENC-UHFFFAOYSA-N 0 0 213.262 0.105 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCN(C)C2)[C@@H]1C(=O)[O-] ZINC000227172214 371795839 /nfs/dbraw/zinc/79/58/39/371795839.db2.gz IKLAFPJSAIUVOD-BBBLOLIVSA-N 0 0 212.293 0.486 10 0 BCAERN Cn1ccc(C(=O)N[C@@H](C[NH3+])C(F)(F)F)n1 ZINC000401705807 371801422 /nfs/dbraw/zinc/80/14/22/371801422.db2.gz DLXKKUYRPZJEEO-LURJTMIESA-N 0 0 236.197 0.040 10 0 BCAERN NC(=O)c1noc(-c2sccc2N)n1 ZINC000227224385 371804947 /nfs/dbraw/zinc/80/49/47/371804947.db2.gz QHBMUEQISYWYJZ-UHFFFAOYSA-N 0 0 210.218 0.479 10 0 BCAERN CC(C)[C@H]1CN[C@H](C)CCS1(=O)=O ZINC000132397725 371810138 /nfs/dbraw/zinc/81/01/38/371810138.db2.gz YEUCWDALJZVQHC-RKDXNWHRSA-N 0 0 205.323 0.808 10 0 BCAERN C[C@H]1CCC[N@H+](C[C@@](C)(N)C(=O)[O-])CC1 ZINC000216835848 371823279 /nfs/dbraw/zinc/82/32/79/371823279.db2.gz OXLIZOKLUFMQLT-GXSJLCMTSA-N 0 0 214.309 0.910 10 0 BCAERN Cc1cnc2c(c1)NC(=O)CS2(=O)=O ZINC000162873244 371873579 /nfs/dbraw/zinc/87/35/79/371873579.db2.gz PISGQVXRSIFBNR-UHFFFAOYSA-N 0 0 212.230 0.116 10 0 BCAERN COC(=O)[C@H]1CCN1c1cn(C)nc1C ZINC000227521962 371882870 /nfs/dbraw/zinc/88/28/70/371882870.db2.gz RPQALEXXWBYEJS-MRVPVSSYSA-N 0 0 209.249 0.480 10 0 BCAERN C[C@H](CO)Sc1nc(N)nc(Cl)n1 ZINC000162929945 371887813 /nfs/dbraw/zinc/88/78/13/371887813.db2.gz WEDABFKQMDADIC-GSVOUGTGSA-N 0 0 220.685 0.580 10 0 BCAERN C[C@@H](CO)Sc1nc(NN)ncc1F ZINC000162953456 371895456 /nfs/dbraw/zinc/89/54/56/371895456.db2.gz FZJSRDHOBADFHU-BYPYZUCNSA-N 0 0 218.257 0.374 10 0 BCAERN O=C(c1cnccn1)N1CCCC2(C1)OCCO2 ZINC000227572901 371896537 /nfs/dbraw/zinc/89/65/37/371896537.db2.gz GFOICUSXVAXXKL-UHFFFAOYSA-N 0 0 249.270 0.456 10 0 BCAERN CN[C@@H](c1csnn1)c1ccnn1C ZINC000163009164 371909722 /nfs/dbraw/zinc/90/97/22/371909722.db2.gz VITSWTIMRFIQRM-QMMMGPOBSA-N 0 0 209.278 0.580 10 0 BCAERN CN1CCCN(C)[C@@H](c2nc(Cl)n[nH]2)C1 ZINC000227688816 371921509 /nfs/dbraw/zinc/92/15/09/371921509.db2.gz GYKFCWZBFNFDNE-SSDOTTSWSA-N 0 0 229.715 0.767 10 0 BCAERN CC(CO)(CO)Nc1ccnc(Cl)c1 ZINC000227688450 371922041 /nfs/dbraw/zinc/92/20/41/371922041.db2.gz RUKJSOJXLQCFHO-UHFFFAOYSA-N 0 0 216.668 0.890 10 0 BCAERN Nc1csc2c1CCS(=O)(=O)C2 ZINC000132975576 371962041 /nfs/dbraw/zinc/96/20/41/371962041.db2.gz ACVKNJRTVLHKKJ-UHFFFAOYSA-N 0 0 203.288 0.801 10 0 BCAERN C[C@@H]1CC[C@@H](C)[N@H+](C[C@@](C)(N)C(=O)[O-])C1 ZINC000228020735 371975732 /nfs/dbraw/zinc/97/57/32/371975732.db2.gz RQHOJARGSSVJGF-FXPVBKGRSA-N 0 0 214.309 0.909 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCN2CCC[C@H]21 ZINC000228015795 371975767 /nfs/dbraw/zinc/97/57/67/371975767.db2.gz FQUCTCGKQHOTJB-ONGXEEELSA-N 0 0 212.293 0.676 10 0 BCAERN Cc1n[nH]c(C(=O)NCC(F)F)c1N ZINC000228029663 371978374 /nfs/dbraw/zinc/97/83/74/371978374.db2.gz IPKGHTMIGRZWFX-UHFFFAOYSA-N 0 0 204.180 0.295 10 0 BCAERN CN1CCN(C)[C@@H](Cc2nc(Cl)n[nH]2)C1 ZINC000228111114 371992684 /nfs/dbraw/zinc/99/26/84/371992684.db2.gz DTERRJWZFAUQGS-ZETCQYMHSA-N 0 0 229.715 0.246 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@H]([C@H](C)O)C1 ZINC000228155352 371998886 /nfs/dbraw/zinc/99/88/86/371998886.db2.gz JZFPCVUBKNPGHD-IUCAKERBSA-N 0 0 221.322 0.427 10 0 BCAERN C[C@@H]1C[C@]2(CS1)NC(=S)NC2=O ZINC000133325294 372024295 /nfs/dbraw/zinc/02/42/95/372024295.db2.gz PGDQYASXFGHCNP-CLZZGJSISA-N 0 0 202.304 0.666 10 0 BCAERN O=S1(=O)C[C@@H](O)[C@H](SC2CCCC2)C1 ZINC000058443056 372027818 /nfs/dbraw/zinc/02/78/18/372027818.db2.gz ZWHSGMGWZMZLFC-RKDXNWHRSA-N 0 0 236.358 0.820 10 0 BCAERN C[C@@H](N1C[C@@H](CO)CC1=O)C(F)(F)F ZINC000306565761 372037763 /nfs/dbraw/zinc/03/77/63/372037763.db2.gz RPABGVBPDUJGPP-RITPCOANSA-N 0 0 211.183 0.778 10 0 BCAERN CC(C)[C@@H](CO)N1C[C@@H](C)CS1(=O)=O ZINC000228521493 372041975 /nfs/dbraw/zinc/04/19/75/372041975.db2.gz IBEXASZKJGQMEM-RKDXNWHRSA-N 0 0 221.322 0.285 10 0 BCAERN C[C@H](CCO)N1C[C@@H](C)CS1(=O)=O ZINC000228521978 372042034 /nfs/dbraw/zinc/04/20/34/372042034.db2.gz KHWLPXHARWSNME-HTQZYQBOSA-N 0 0 207.295 0.039 10 0 BCAERN O=C1CSC(N2CCC[C@H](O)C2)=N1 ZINC000306724574 372061273 /nfs/dbraw/zinc/06/12/73/372061273.db2.gz IYLMDCYBCLZSAE-LURJTMIESA-N 0 0 200.263 0.810 10 0 BCAERN N#CNCCn1cc(Br)cn1 ZINC000306729171 372061415 /nfs/dbraw/zinc/06/14/15/372061415.db2.gz CQLZGARUPAWUDO-UHFFFAOYSA-N 0 0 215.054 0.716 10 0 BCAERN OCC1N=NC(=S)N1C[C@@H]1CCSC1 ZINC000228587611 372052207 /nfs/dbraw/zinc/05/22/07/372052207.db2.gz VWBCHWQPSMGJRX-LURJTMIESA-N 0 0 231.346 0.812 10 0 BCAERN S=C1NNC(=C2C=NN=N2)N1C1CC1 ZINC000228208097 372004217 /nfs/dbraw/zinc/00/42/17/372004217.db2.gz XTHZFIWMAGGLAB-UHFFFAOYSA-N 0 0 208.250 0.687 10 0 BCAERN CC[C@@H]1C[C@@]2(CCO1)NC(=S)NC2=O ZINC000133214257 372005901 /nfs/dbraw/zinc/00/59/01/372005901.db2.gz GALIMYYEBPOHIW-HZGVNTEJSA-N 0 0 214.290 0.730 10 0 BCAERN C[C@]1(c2ccncc2)NC(=S)NC1=O ZINC000133218702 372008199 /nfs/dbraw/zinc/00/81/99/372008199.db2.gz IIRHVXBQKIZLBE-SECBINFHSA-N 0 0 207.258 0.712 10 0 BCAERN C[C@@H]1CC2(C[C@@H](C)O1)NC(=S)NC2=O ZINC000133238178 372011283 /nfs/dbraw/zinc/01/12/83/372011283.db2.gz GLTDIVQDPBEGFB-PHDIDXHHSA-N 0 0 214.290 0.728 10 0 BCAERN O=C1C[C@@H](NCc2ncc(Cl)s2)CN1 ZINC000229002825 372106109 /nfs/dbraw/zinc/10/61/09/372106109.db2.gz BUWZGXREDYRWEN-RXMQYKEDSA-N 0 0 231.708 0.775 10 0 BCAERN CCNC(=O)CNC1=N[C@H](C)CCS1 ZINC000133506712 372065812 /nfs/dbraw/zinc/06/58/12/372065812.db2.gz TUARJULIVHORNF-SSDOTTSWSA-N 0 0 215.322 0.594 10 0 BCAERN CCNC(=O)CNC1=N[C@@H](C)CCS1 ZINC000133506904 372066042 /nfs/dbraw/zinc/06/60/42/372066042.db2.gz TUARJULIVHORNF-ZETCQYMHSA-N 0 0 215.322 0.594 10 0 BCAERN COc1cc(N[S@](C)=O)ccc1N ZINC000306801996 372068613 /nfs/dbraw/zinc/06/86/13/372068613.db2.gz SNKKELBGOQBMTN-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN C=C(Cl)C(=O)N1CCCNC(=O)C1 ZINC000306800105 372068934 /nfs/dbraw/zinc/06/89/34/372068934.db2.gz NWRKUBKIGDXHIC-UHFFFAOYSA-N 0 0 202.641 0.087 10 0 BCAERN CC[C@@H]1SC(NCC(=O)NC)=N[C@@H]1C ZINC000306800183 372069256 /nfs/dbraw/zinc/06/92/56/372069256.db2.gz OEEBNMXWGYYFKW-RQJHMYQMSA-N 0 0 215.322 0.592 10 0 BCAERN C[C@]1(C(=O)N2CCSC2)CCOC1 ZINC000306928211 372078883 /nfs/dbraw/zinc/07/88/83/372078883.db2.gz XGKVTTLYVZHJPQ-VIFPVBQESA-N 0 0 201.291 0.946 10 0 BCAERN CC(C)[C@](C)(Nc1ncns1)C(N)=O ZINC000306940415 372080242 /nfs/dbraw/zinc/08/02/42/372080242.db2.gz PELUSLRSXBUZCG-QMMMGPOBSA-N 0 0 214.294 0.850 10 0 BCAERN Cn1nccc1[C@H](NN)[C@H]1CCSC1 ZINC000133598626 372080289 /nfs/dbraw/zinc/08/02/89/372080289.db2.gz KKXKEZLEXWANCE-IONNQARKSA-N 0 0 212.322 0.678 10 0 BCAERN CCN(CC)[C@@H](CC(=O)OC)C(=O)OC ZINC000003881252 372084593 /nfs/dbraw/zinc/08/45/93/372084593.db2.gz PQHYYXVASCGPFJ-QMMMGPOBSA-N 0 0 217.265 0.433 10 0 BCAERN C[C@H]1C[C@@H]1c1n[nH]cc1S(N)(=O)=O ZINC000307115856 372088151 /nfs/dbraw/zinc/08/81/51/372088151.db2.gz WUNBZSLGQFVDBA-WHFBIAKZSA-N 0 0 201.251 0.181 10 0 BCAERN C[S@](=N)(=O)N1CCN(C2CC2)CC1 ZINC000404593976 372096092 /nfs/dbraw/zinc/09/60/92/372096092.db2.gz VOJBRORVOCFKGZ-CYBMUJFWSA-N 0 0 203.311 0.358 10 0 BCAERN O[C@H](C[C@H]1COC[C@H]1O)C1CCCC1 ZINC000307617529 372132139 /nfs/dbraw/zinc/13/21/39/372132139.db2.gz WEAPWKQGNQXFLL-HBNTYKKESA-N 0 0 200.278 0.935 10 0 BCAERN Cc1nnc(Cl)n1CC[S@@](C)=O ZINC000229280591 372135761 /nfs/dbraw/zinc/13/57/61/372135761.db2.gz UKQGWBGQDXBLLP-GFCCVEGCSA-N 0 0 207.686 0.618 10 0 BCAERN CO[C@@]1(C(=O)c2ccn(C)n2)CCOC1 ZINC000307678410 372137735 /nfs/dbraw/zinc/13/77/35/372137735.db2.gz OEXPCWRTDGPGET-JTQLQIEISA-N 0 0 210.233 0.408 10 0 BCAERN O=Cc1cncn1C1CCS(=O)CC1 ZINC000229297719 372138368 /nfs/dbraw/zinc/13/83/68/372138368.db2.gz IDWKEIATNIFEAI-UHFFFAOYSA-N 0 0 212.274 0.779 10 0 BCAERN O=C1CCCN(S(=O)(=O)CC2CC2)C1 ZINC000133989475 372145092 /nfs/dbraw/zinc/14/50/92/372145092.db2.gz MUFIZIKOEAUJSI-UHFFFAOYSA-N 0 0 217.290 0.391 10 0 BCAERN CS(=O)(=O)c1ccsc1C(N)=O ZINC000032223881 372162275 /nfs/dbraw/zinc/16/22/75/372162275.db2.gz GXXWGAKTRQOPEB-UHFFFAOYSA-N 0 0 205.260 0.251 10 0 BCAERN [NH3+][C@H]1CC(=O)N(C[C@H]2CSCCS2)C1 ZINC000229640904 372176515 /nfs/dbraw/zinc/17/65/15/372176515.db2.gz XIBBPGBBJKEUSH-YUMQZZPRSA-N 0 0 232.374 0.395 10 0 BCAERN O=C1C[C@H](O)CN1C[C@@H]1CSCCS1 ZINC000229649038 372177367 /nfs/dbraw/zinc/17/73/67/372177367.db2.gz MFTXFKJDGGMMTD-JGVFFNPUSA-N 0 0 233.358 0.428 10 0 BCAERN C[C@]1([C@@H]2CCOC2)[NH2+][C@@H](C(=O)[O-])CS1 ZINC000229650039 372177537 /nfs/dbraw/zinc/17/75/37/372177537.db2.gz OTZFPHJYQDWMFR-BHNWBGBOSA-N 0 0 217.290 0.529 10 0 BCAERN C[C@H](CNc1ncc(N)cn1)[S@@](C)=O ZINC000229712985 372184556 /nfs/dbraw/zinc/18/45/56/372184556.db2.gz ZABYMJVXNNXYST-RWBAJPLHSA-N 0 0 214.294 0.238 10 0 BCAERN CC(C)CS(=O)(=O)CCC(=O)N[C@H]1C[C@H]1C ZINC000171050903 372275409 /nfs/dbraw/zinc/27/54/09/372275409.db2.gz ZTAXQDBKIICSNU-ZJUUUORDSA-N 0 0 247.360 0.972 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CN1CSCC1=O ZINC000171063889 372288410 /nfs/dbraw/zinc/28/84/10/372288410.db2.gz MSZIYSUVOXHPDR-NKWVEPMBSA-N 0 0 214.290 0.044 10 0 BCAERN CCNC(=O)CNC(=O)N1CCS[C@@H](C)C1 ZINC000171415155 372575092 /nfs/dbraw/zinc/57/50/92/372575092.db2.gz QYBKCLATYFSAJH-QMMMGPOBSA-N 0 0 245.348 0.269 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)NC[C@H](O)C(C)(C)C ZINC000631814820 372590649 /nfs/dbraw/zinc/59/06/49/372590649.db2.gz FSAVIODHUIYINE-UWVGGRQHSA-N 0 0 244.335 0.424 10 0 BCAERN O=C(CCn1ccnn1)N1CCCC[C@@H]1CO ZINC000035215851 181952418 /nfs/dbraw/zinc/95/24/18/181952418.db2.gz NPDZLLPPBLAFNI-SNVBAGLBSA-N 0 0 238.291 0.042 10 0 BCAERN O=C(CCn1cncn1)N1CCCC[C@@H]1CO ZINC000035208531 181954019 /nfs/dbraw/zinc/95/40/19/181954019.db2.gz FLDORVHFUQQLSY-SNVBAGLBSA-N 0 0 238.291 0.042 10 0 BCAERN C[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)C1CC1 ZINC000171954983 372840413 /nfs/dbraw/zinc/84/04/13/372840413.db2.gz VQKAIDKUHASZIP-RKDXNWHRSA-N 0 0 233.333 0.741 10 0 BCAERN O=C(COc1ccc(F)cc1)Nc1ncc[nH]1 ZINC000070155321 182000560 /nfs/dbraw/zinc/00/05/60/182000560.db2.gz AZLNFFIJKNEQRA-UHFFFAOYSA-N 0 0 235.218 0.988 10 0 BCAERN C[C@H]1CCC[C@H](C)C1NS(N)(=O)=O ZINC000172029309 372859294 /nfs/dbraw/zinc/85/92/94/372859294.db2.gz SINZKUQDHPJJOZ-BQBZGAKWSA-N 0 0 206.311 0.604 10 0 BCAERN O=C1C(CO)=CC2=CC=C[C@@H]3CCN1[C@@H]23 ZINC000039287348 372930349 /nfs/dbraw/zinc/93/03/49/372930349.db2.gz DRNLKKXJONQMLK-LDYMZIIASA-N 0 0 203.241 0.632 10 0 BCAERN CN(C)S(=O)(=O)Cc1ccccc1N ZINC000039415600 372966405 /nfs/dbraw/zinc/96/64/05/372966405.db2.gz ATWCIJJPJFDICY-UHFFFAOYSA-N 0 0 214.290 0.660 10 0 BCAERN O=C([O-])[C@H]1CSC2(CCSCC2)[NH2+]1 ZINC000039438153 372972333 /nfs/dbraw/zinc/97/23/33/372972333.db2.gz DAMJJKUKVCVCEL-ZCFIWIBFSA-N 0 0 219.331 0.999 10 0 BCAERN O=C(Cc1ccccc1)N1CCOC[C@@H]1CO ZINC000085469569 182042902 /nfs/dbraw/zinc/04/29/02/182042902.db2.gz BETKSYBWGXUCPH-LBPRGKRZSA-N 0 0 235.283 0.449 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1ccc(Br)nc1 ZINC000039928001 373061205 /nfs/dbraw/zinc/06/12/05/373061205.db2.gz QQSFWGYHRNMALM-ZCFIWIBFSA-N 0 0 231.049 0.929 10 0 BCAERN NS(=O)(=O)c1occc1Br ZINC000068983451 373101940 /nfs/dbraw/zinc/10/19/40/373101940.db2.gz IIRCIRZKBDZSJF-UHFFFAOYSA-N 0 0 226.051 0.690 10 0 BCAERN C[C@H]1C[C@H](CO)CCN1S(=O)(=O)C1(C)CC1 ZINC000632790823 373143069 /nfs/dbraw/zinc/14/30/69/373143069.db2.gz LHNVZDHBOWASKX-VHSXEESVSA-N 0 0 247.360 0.962 10 0 BCAERN O=C(Nc1ncc[nH]1)c1ccc2n[nH]cc2c1 ZINC000089196951 182083837 /nfs/dbraw/zinc/08/38/37/182083837.db2.gz VVNCOCBQNVWZJJ-UHFFFAOYSA-N 0 0 227.227 0.960 10 0 BCAERN Cc1cccc(C(=O)NCC(N)=S)n1 ZINC000040349380 373184976 /nfs/dbraw/zinc/18/49/76/373184976.db2.gz KQOZVDRTHLFBEJ-UHFFFAOYSA-N 0 0 209.274 0.406 10 0 BCAERN Cc1ncsc1C(=O)NCC(N)=S ZINC000040349402 373186714 /nfs/dbraw/zinc/18/67/14/373186714.db2.gz UTVHWQQUBOQTGO-UHFFFAOYSA-N 0 0 215.303 0.467 10 0 BCAERN O=C(N1CCC[C@@H]1CCO)N1CCOCC1 ZINC000303741645 182082684 /nfs/dbraw/zinc/08/26/84/182082684.db2.gz JFFSZHVJDMTDMC-SNVBAGLBSA-N 0 0 228.292 0.285 10 0 BCAERN O=C(NC1CC1)C(=O)N[C@H]1COc2ccccc21 ZINC000115350420 182094596 /nfs/dbraw/zinc/09/45/96/182094596.db2.gz KURPPLIHJUDDQZ-JTQLQIEISA-N 0 0 246.266 0.515 10 0 BCAERN O=C(NC1CCCC1)c1cnc[nH]c1=O ZINC000073667301 182111119 /nfs/dbraw/zinc/11/11/19/182111119.db2.gz ANIYEDVPXOVLLN-UHFFFAOYSA-N 0 0 207.233 0.442 10 0 BCAERN CCCCNC(=O)CN1CCCNC(=O)[C@@H]1C ZINC000189281761 168845075 /nfs/dbraw/zinc/84/50/75/168845075.db2.gz BAVRCPUQHMPUSV-JTQLQIEISA-N 0 0 241.335 0.113 10 0 BCAERN CC[C@H](C)NC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178414354 205635250 /nfs/dbraw/zinc/63/52/50/205635250.db2.gz MTDOCDPLONMMEG-DTWKUNHWSA-N 0 0 229.324 0.855 10 0 BCAERN O=C(C1CSC1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000633450921 373557415 /nfs/dbraw/zinc/55/74/15/373557415.db2.gz QLAVUPBNPCRPLF-IQJOONFLSA-N 0 0 241.356 0.969 10 0 BCAERN Cc1cc(CO)nc(-c2ccncn2)n1 ZINC000069639994 373563699 /nfs/dbraw/zinc/56/36/99/373563699.db2.gz VJMYSSDHSPIZJJ-UHFFFAOYSA-N 0 0 202.217 0.734 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000633465669 373565375 /nfs/dbraw/zinc/56/53/75/373565375.db2.gz MCSQVJCJYBYERF-GDPRMGEGSA-N 0 0 242.319 0.273 10 0 BCAERN O=S(=O)(C1CCCC1)N1CCOCC1 ZINC000040642730 373571819 /nfs/dbraw/zinc/57/18/19/373571819.db2.gz OXAZSMNCXIPNDT-UHFFFAOYSA-N 0 0 219.306 0.591 10 0 BCAERN CS(=O)(=O)Cc1nc2cccnc2[nH]1 ZINC000069714710 373638171 /nfs/dbraw/zinc/63/81/71/373638171.db2.gz YEBSBMBGJHGIQR-UHFFFAOYSA-N 0 0 211.246 0.503 10 0 BCAERN Cn1nc(C(C)(C)S(C)(=O)=O)cc1N ZINC000069714455 373645055 /nfs/dbraw/zinc/64/50/55/373645055.db2.gz IZLQPZBMMZLGSE-UHFFFAOYSA-N 0 0 217.294 0.282 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CC=CCN2)[C@H](C)O1 ZINC000633672812 373676695 /nfs/dbraw/zinc/67/66/95/373676695.db2.gz YZWIPIDSFYPRNP-KXUCPTDWSA-N 0 0 210.277 0.703 10 0 BCAERN O=C(NCCCO)[C@H]1Cc2ccccc2N1 ZINC000077558700 182170458 /nfs/dbraw/zinc/17/04/58/182170458.db2.gz PRTHIKMCAYRUID-LLVKDONJSA-N 0 0 220.272 0.522 10 0 BCAERN CO[C@H](C(=O)N1CC[C@@H](O)C[C@H]1C)C1CC1 ZINC000633870622 373828520 /nfs/dbraw/zinc/82/85/20/373828520.db2.gz LOLKAAGZWYDBNA-IEBDPFPHSA-N 0 0 227.304 0.783 10 0 BCAERN OCc1cnc(-n2cncn2)c(Cl)c1 ZINC000040879482 373852736 /nfs/dbraw/zinc/85/27/36/373852736.db2.gz IYSQBLWKJPYUGK-UHFFFAOYSA-N 0 0 210.624 0.808 10 0 BCAERN O=C(NCCO)c1c[nH]c2ncc(C3CC3)nc12 ZINC000261507003 182191577 /nfs/dbraw/zinc/19/15/77/182191577.db2.gz DJWXBCANHAOIBH-UHFFFAOYSA-N 0 0 246.270 0.557 10 0 BCAERN O=C(NCCO)[C@@H]1Cc2ccccc2N1 ZINC000040459383 182192174 /nfs/dbraw/zinc/19/21/74/182192174.db2.gz YLTMBYOBBARXBW-JTQLQIEISA-N 0 0 206.245 0.132 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1ccc(=O)[nH]c1 ZINC000023189615 182199831 /nfs/dbraw/zinc/19/98/31/182199831.db2.gz NNIHBXNVHJEZIH-JTQLQIEISA-N 0 0 236.271 0.674 10 0 BCAERN CCC[C@@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000069898948 373973328 /nfs/dbraw/zinc/97/33/28/373973328.db2.gz IVGUHKQPPYEPAD-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN Cc1nc(S(=O)(=O)N(C)C(C)C)c[nH]1 ZINC000069949314 374100076 /nfs/dbraw/zinc/10/00/76/374100076.db2.gz PQGZPTAGKADSQX-UHFFFAOYSA-N 0 0 217.294 0.747 10 0 BCAERN Cc1c(Cl)cnn1C[C@](C)([NH3+])C(=O)[O-] ZINC000070704543 374180480 /nfs/dbraw/zinc/18/04/80/374180480.db2.gz FBFQSKDNQMIARP-QMMMGPOBSA-N 0 0 217.656 0.647 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C(C)(C)C)C[C@@H]1C ZINC000174327370 374180648 /nfs/dbraw/zinc/18/06/48/374180648.db2.gz ANLOKKRWDZPCSY-WDEREUQCSA-N 0 0 242.363 0.946 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2CC2)C[C@@H]1C ZINC000174330832 374180719 /nfs/dbraw/zinc/18/07/19/374180719.db2.gz JXZSVPFEVPZUNK-VHSXEESVSA-N 0 0 226.320 0.310 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1O ZINC000143212516 374143123 /nfs/dbraw/zinc/14/31/23/374143123.db2.gz HNLMWPFLARBUPS-YUMQZZPRSA-N 0 0 207.295 0.228 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]([C@@H]2CCOC2)C1 ZINC000070533315 374145994 /nfs/dbraw/zinc/14/59/94/374145994.db2.gz VRFDOJJVOWADMA-MWLCHTKSSA-N 0 0 213.277 0.962 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccc[nH]c1=O ZINC000089162528 182242406 /nfs/dbraw/zinc/24/24/06/182242406.db2.gz OLKQQJYHIJNQJN-PSASIEDQSA-N 0 0 236.271 0.266 10 0 BCAERN CC(C)[C@H](C(N)=S)N1CCCS1(=O)=O ZINC000070665665 374172722 /nfs/dbraw/zinc/17/27/22/374172722.db2.gz ZZSNPMVXSBNRJC-SSDOTTSWSA-N 0 0 236.362 0.333 10 0 BCAERN O=C(NCc1cccc(O)c1)c1c[nH]c(=O)cn1 ZINC000038032023 182254067 /nfs/dbraw/zinc/25/40/67/182254067.db2.gz CUMOQPZWKVXULR-UHFFFAOYSA-N 0 0 245.238 0.406 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)N[C@H]1C[C@H]1C ZINC000246219573 374202855 /nfs/dbraw/zinc/20/28/55/374202855.db2.gz QJAVEQVFBRHEET-UTLUCORTSA-N 0 0 241.335 0.999 10 0 BCAERN CC(C)C1CCN(C(=O)[C@@H](C)NC(N)=O)CC1 ZINC000174489356 374231165 /nfs/dbraw/zinc/23/11/65/374231165.db2.gz QKCVYUPUNZOVRH-SECBINFHSA-N 0 0 241.335 0.938 10 0 BCAERN O=C1C(=O)N(CCO)c2cccc(Cl)c21 ZINC000042136138 374250797 /nfs/dbraw/zinc/25/07/97/374250797.db2.gz AYVOLWUCMXDQNB-UHFFFAOYSA-N 0 0 225.631 0.862 10 0 BCAERN CS(=O)(=O)Nc1ccccc1CO ZINC000042205301 374251932 /nfs/dbraw/zinc/25/19/32/374251932.db2.gz IOXWRKGTSWFDAU-UHFFFAOYSA-N 0 0 201.247 0.550 10 0 BCAERN CN(C(=O)NC[C@H]1CN(C)CCO1)C1CCC1 ZINC000174748291 374258902 /nfs/dbraw/zinc/25/89/02/374258902.db2.gz XPMHXCJNUVGOCZ-NSHDSACASA-N 0 0 241.335 0.511 10 0 BCAERN O=C(N[C@@H]1CCNC(=O)N1)c1ccccc1 ZINC000143671790 374239251 /nfs/dbraw/zinc/23/92/51/374239251.db2.gz CWPZAQPLTBVAHZ-VIFPVBQESA-N 0 0 219.244 0.445 10 0 BCAERN O=S1(=O)CC[C@H](C[C@H](O)C2CC2)C1 ZINC000071007669 374240304 /nfs/dbraw/zinc/24/03/04/374240304.db2.gz JRRWLEIHBBFYHR-APPZFPTMSA-N 0 0 204.291 0.582 10 0 BCAERN O=C(NCc1cn[nH]c1)c1ccc(O)cc1O ZINC000038007010 182270252 /nfs/dbraw/zinc/27/02/52/182270252.db2.gz FPJJYXIFKWPCNP-UHFFFAOYSA-N 0 0 233.227 0.751 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1cnc[nH]1 ZINC000230184526 182293857 /nfs/dbraw/zinc/29/38/57/182293857.db2.gz KRRCHUHQWBRJEQ-DTWKUNHWSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1ccccn1 ZINC000177532457 182334981 /nfs/dbraw/zinc/33/49/81/182334981.db2.gz AXRPRCFVQPEAAQ-VIFPVBQESA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000082275652 182343209 /nfs/dbraw/zinc/34/32/09/182343209.db2.gz KULXVTIVSKFWKG-QMMMGPOBSA-N 0 0 206.249 0.119 10 0 BCAERN O=C(Nc1ccc(=O)[nH]c1)c1csnn1 ZINC000309106055 182360443 /nfs/dbraw/zinc/36/04/43/182360443.db2.gz MDAZKUAJTKVBMC-UHFFFAOYSA-N 0 0 222.229 0.891 10 0 BCAERN O=C([O-])C1(C[NH+]2CCOCC2)CCOCC1 ZINC000052198341 182422227 /nfs/dbraw/zinc/42/22/27/182422227.db2.gz TZLSZIYEYXHDJX-UHFFFAOYSA-N 0 0 229.276 0.200 10 0 BCAERN O=C([O-])CC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000036803989 182446828 /nfs/dbraw/zinc/44/68/28/182446828.db2.gz NSAFFAGBTGZWFW-UHFFFAOYSA-N 0 0 223.228 0.980 10 0 BCAERN O=C([O-])CC[NH2+]C[C@@H](O)c1ccccc1 ZINC000035102028 182446967 /nfs/dbraw/zinc/44/69/67/182446967.db2.gz WXFVNAUECNDWMR-SNVBAGLBSA-N 0 0 209.245 0.784 10 0 BCAERN O=C([O-])Cc1ccc(C2=[NH+]CCN2)cc1 ZINC000166090578 182490627 /nfs/dbraw/zinc/49/06/27/182490627.db2.gz FMCLZRREMGCZNC-UHFFFAOYSA-N 0 0 204.229 0.664 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](Cc2cncs2)[NH2+]1 ZINC000082964980 182515780 /nfs/dbraw/zinc/51/57/80/182515780.db2.gz NTSKTNQXIOOXAR-SVRRBLITSA-N 0 0 212.274 0.891 10 0 BCAERN CCN(CC)C(=O)N1CCC(O)CC1 ZINC000085958949 535449392 /nfs/dbraw/zinc/44/93/92/535449392.db2.gz HVUVBRPZOHCBEH-UHFFFAOYSA-N 0 0 200.282 0.905 10 0 BCAERN O=C([O-])[C@H]1CCCCN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062115609 182533996 /nfs/dbraw/zinc/53/39/96/182533996.db2.gz QNUDCFRTIUBPEZ-RKDXNWHRSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)CC[C@@H](O)CC(=O)OCC ZINC000021991841 170210596 /nfs/dbraw/zinc/21/05/96/170210596.db2.gz FMPDXSYODLIBAI-MRVPVSSYSA-N 0 0 218.249 0.644 10 0 BCAERN O=C([C@@H]1CCc2c[nH]nc2C1)N1CCCN1 ZINC000336343407 182623103 /nfs/dbraw/zinc/62/31/03/182623103.db2.gz PZSUSQXOTPYSNV-MRVPVSSYSA-N 0 0 220.276 0.252 10 0 BCAERN O=C(c1ccc[nH]c1=O)N1CCCC[C@H]1CO ZINC000035215642 182669942 /nfs/dbraw/zinc/66/99/42/182669942.db2.gz CYVDBNYDHZOZLM-VIFPVBQESA-N 0 0 236.271 0.362 10 0 BCAERN O=C(c1ccccc1)N1CCS1(=O)=O ZINC000027520256 182677137 /nfs/dbraw/zinc/67/71/37/182677137.db2.gz XLLMJOHDEIURNN-UHFFFAOYSA-N 0 0 211.242 0.472 10 0 BCAERN O=C1CN(Cc2ccccc2Cl)CC(=O)N1 ZINC000049829436 182762484 /nfs/dbraw/zinc/76/24/84/182762484.db2.gz VYGDEPFUGBBPNB-UHFFFAOYSA-N 0 0 238.674 0.798 10 0 BCAERN O=C1NC(=O)[C@H](c2ccoc2)N2CCC[C@@H]12 ZINC000096939103 182793058 /nfs/dbraw/zinc/79/30/58/182793058.db2.gz UYKYBOUWWBCWCM-IUCAKERBSA-N 0 0 220.228 0.442 10 0 BCAERN O=C1C[C@@H]([C@@H](O)C2CCCCC2)C(=O)N1 ZINC000039097176 182777010 /nfs/dbraw/zinc/77/70/10/182777010.db2.gz ZFCJRCNLPHJECT-WPRPVWTQSA-N 0 0 211.261 0.590 10 0 BCAERN O=C1NCCN[C@@H]1Cc1ccccc1Cl ZINC000015015333 182804466 /nfs/dbraw/zinc/80/44/66/182804466.db2.gz IOQVMQPLKZKPTN-SNVBAGLBSA-N 0 0 224.691 0.971 10 0 BCAERN O=Cc1ccccc1OCCN1CCNC1=O ZINC000020031011 182872632 /nfs/dbraw/zinc/87/26/32/182872632.db2.gz VFYQXORIJIZTCO-UHFFFAOYSA-N 0 0 234.255 0.903 10 0 BCAERN O=S(=O)(N[C@H]1CCC[C@@H](O)C1)C1CC1 ZINC000075156917 182900341 /nfs/dbraw/zinc/90/03/41/182900341.db2.gz MKISSAGDXIZXHX-JGVFFNPUSA-N 0 0 219.306 0.372 10 0 BCAERN O=S(=O)([C@@H]1CCCOC1)N1CCCCC1 ZINC000336395005 182903905 /nfs/dbraw/zinc/90/39/05/182903905.db2.gz HBPKPZJMMNYRJV-SNVBAGLBSA-N 0 0 233.333 0.981 10 0 BCAERN CCN(CCC(=O)[O-])C(=O)[C@]1(CC)CC[NH2+]C1 ZINC000062903755 169817849 /nfs/dbraw/zinc/81/78/49/169817849.db2.gz SBAODTYIDJYSCG-GFCCVEGCSA-N 0 0 242.319 0.699 10 0 BCAERN CCCCS(=O)(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000364173940 168925271 /nfs/dbraw/zinc/92/52/71/168925271.db2.gz UKIPVOVTAODBDW-DTWKUNHWSA-N 0 0 239.312 0.521 10 0 BCAERN O=c1ccc2ccncc2n1CC1OCCO1 ZINC000098178458 183000893 /nfs/dbraw/zinc/00/08/93/183000893.db2.gz HOCVCHNJFXDAQE-UHFFFAOYSA-N 0 0 232.239 0.769 10 0 BCAERN O=c1[nH]c(=O)n(C2CC2)c2nccnc12 ZINC000073739039 183009814 /nfs/dbraw/zinc/00/98/14/183009814.db2.gz JDZQKBRXPYPAEK-UHFFFAOYSA-N 0 0 204.189 0.227 10 0 BCAERN O=c1nccc(NCc2ccc(CO)o2)[nH]1 ZINC000084670003 183010864 /nfs/dbraw/zinc/01/08/64/183010864.db2.gz PHBJRSFXAFRHDC-UHFFFAOYSA-N 0 0 221.216 0.467 10 0 BCAERN O=c1nc2n(c3c1CCN3)CCCS2 ZINC000082376119 183011163 /nfs/dbraw/zinc/01/11/63/183011163.db2.gz QJCDPMUDIZPSNK-UHFFFAOYSA-N 0 0 209.274 0.707 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H](C)C[NH2+]CC)C(=O)[O-] ZINC000061266709 168971943 /nfs/dbraw/zinc/97/19/43/168971943.db2.gz KXGMKRQVAOXBKZ-VHSXEESVSA-N 0 0 244.335 0.992 10 0 BCAERN OCCNc1nc(Cl)nc(N2CCCC2)n1 ZINC000061535861 183081210 /nfs/dbraw/zinc/08/12/10/183081210.db2.gz KSMAFLXFDBAUBZ-UHFFFAOYSA-N 0 0 243.698 0.529 10 0 BCAERN CCCC[C@H](NC(=O)[C@@H]([NH3+])CCOC)C(=O)[O-] ZINC000052809465 169010041 /nfs/dbraw/zinc/01/00/41/169010041.db2.gz DQMHKCZAYQAHAI-IUCAKERBSA-N 0 0 246.307 0.110 10 0 BCAERN CCCC[C@H](NC(=O)CC[NH3+])C(=O)[O-] ZINC000002515944 169010512 /nfs/dbraw/zinc/01/05/12/169010512.db2.gz ZSFCQAOGLCMNCO-ZETCQYMHSA-N 0 0 202.254 0.095 10 0 BCAERN CCCC[C@H](NC(=O)[C@H](C)C[NH2+]CC)C(=O)[O-] ZINC000061266710 169010876 /nfs/dbraw/zinc/01/08/76/169010876.db2.gz KXGMKRQVAOXBKZ-ZJUUUORDSA-N 0 0 244.335 0.992 10 0 BCAERN OC[C@@H]1O[C@H](c2ccccc2)OC[C@@H]1O ZINC000014766613 183132415 /nfs/dbraw/zinc/13/24/15/183132415.db2.gz GUOMTMWCUMBRFX-GARJFASQSA-N 0 0 210.229 0.454 10 0 BCAERN OC[C@H](O)CNc1cc(F)cc(F)c1F ZINC000077582495 183144269 /nfs/dbraw/zinc/14/42/69/183144269.db2.gz PKWNOUMYLIVWBZ-ZCFIWIBFSA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@H](O)CSCCC1CCOCC1 ZINC000336644925 183144309 /nfs/dbraw/zinc/14/43/09/183144309.db2.gz AYIKUIQUTCLMAQ-JTQLQIEISA-N 0 0 220.334 0.890 10 0 BCAERN OC[C@@H]1CN(CCc2ccccn2)CCO1 ZINC000086831702 183126892 /nfs/dbraw/zinc/12/68/92/183126892.db2.gz KPOXAYPLPZRQTA-LBPRGKRZSA-N 0 0 222.288 0.317 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccc(F)c(F)c1 ZINC000184010890 183156163 /nfs/dbraw/zinc/15/61/63/183156163.db2.gz SCFNRQJMAMGVQZ-ZJUUUORDSA-N 0 0 243.253 0.892 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1c(F)cccc1F ZINC000274218156 183156925 /nfs/dbraw/zinc/15/69/25/183156925.db2.gz YGBCAXSTOMJFJC-BDAKNGLRSA-N 0 0 243.253 0.892 10 0 BCAERN OCc1cnc(CN2CCOCC2)s1 ZINC000062201715 183169667 /nfs/dbraw/zinc/16/96/67/183169667.db2.gz DOTCRCLYUDUYJY-UHFFFAOYSA-N 0 0 214.290 0.468 10 0 BCAERN O[C@@H]1CCCC[C@@H]1NCc1ncccn1 ZINC000054459778 183188851 /nfs/dbraw/zinc/18/88/51/183188851.db2.gz VJIOAEFZCNGGMV-VHSXEESVSA-N 0 0 207.277 0.870 10 0 BCAERN CCCN(C)c1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934173 169089000 /nfs/dbraw/zinc/08/90/00/169089000.db2.gz OWBCWOMJKOMWHN-UHFFFAOYSA-N 0 0 243.332 0.762 10 0 BCAERN CCCN(CC(=O)NC)C(=O)c1ccccc1N ZINC000038102139 169094094 /nfs/dbraw/zinc/09/40/94/169094094.db2.gz DDCHZYKNDXQBTF-UHFFFAOYSA-N 0 0 249.314 0.867 10 0 BCAERN CCCN(CC(=O)NC)c1c(N)c(C)nn1C ZINC000042405956 169095746 /nfs/dbraw/zinc/09/57/46/169095746.db2.gz MHGJNYIMIHUMLT-UHFFFAOYSA-N 0 0 239.323 0.273 10 0 BCAERN CCCN(CC(=O)OC)C[C@H](C)C(=O)OC ZINC000050066168 169099784 /nfs/dbraw/zinc/09/97/84/169099784.db2.gz WEDDRJOJAKTAFX-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN CCCN(CC)C(=O)C1=NNC(=O)CC1 ZINC000035208195 169111223 /nfs/dbraw/zinc/11/12/23/169111223.db2.gz WGRDPGBFVCIVAE-UHFFFAOYSA-N 0 0 211.265 0.511 10 0 BCAERN O[C@H]1CCN(Cc2noc(-c3ccco3)n2)C1 ZINC000061709167 183240228 /nfs/dbraw/zinc/24/02/28/183240228.db2.gz DMQNJYGIJNSVAR-QMMMGPOBSA-N 0 0 235.243 0.896 10 0 BCAERN CCCN(CC(=O)OCC)[C@@H](C)C(=O)OC ZINC000050052185 169102255 /nfs/dbraw/zinc/10/22/55/169102255.db2.gz MHWJUZZCUDRXOU-VIFPVBQESA-N 0 0 231.292 0.823 10 0 BCAERN O[C@H]1CCCC[C@H]1Nc1cncc2nncn21 ZINC000330057907 183234513 /nfs/dbraw/zinc/23/45/13/183234513.db2.gz YFGOIMCZKSCKPV-BDAKNGLRSA-N 0 0 233.275 0.840 10 0 BCAERN O[C@H]1CCC[C@H]1n1cnc2cncnc21 ZINC000001665140 183237802 /nfs/dbraw/zinc/23/78/02/183237802.db2.gz ALNZAMNUNABSQB-BDAKNGLRSA-N 0 0 204.233 0.912 10 0 BCAERN [O-]c1ccc[n+](CC[n+]2cccc([O-])c2)c1 ZINC000005427773 183286410 /nfs/dbraw/zinc/28/64/10/183286410.db2.gz ISLYCTJXYSPFCQ-UHFFFAOYSA-P 0 0 218.256 0.373 10 0 BCAERN CCCN(CCO)C(=O)[C@]1(OC)CCOC1 ZINC000353442497 169163706 /nfs/dbraw/zinc/16/37/06/169163706.db2.gz AFWJKWQXICGGII-NSHDSACASA-N 0 0 231.292 0.023 10 0 BCAERN O=c1[nH][n-]c(O)c1[C@@H]1CSCC[NH2+]1 ZINC000105683537 183306708 /nfs/dbraw/zinc/30/67/08/183306708.db2.gz AAVWDBWUNODKMS-BYPYZUCNSA-N 0 0 201.251 0.198 10 0 BCAERN CCCn1c2ncnc-2c2n(c1=O)CCN2 ZINC000026960627 169184317 /nfs/dbraw/zinc/18/43/17/169184317.db2.gz WXRBXWOIJFGGCJ-UHFFFAOYSA-N 0 0 219.248 0.822 10 0 BCAERN c1cc(-c2noc([C@H]3COCCN3)n2)ccn1 ZINC000083075111 183333226 /nfs/dbraw/zinc/33/32/26/183333226.db2.gz XAPWAMNYFIXFMR-SECBINFHSA-N 0 0 232.243 0.793 10 0 BCAERN CCC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000022212318 169201858 /nfs/dbraw/zinc/20/18/58/169201858.db2.gz DMWFDKRIAMGUIO-UHFFFAOYSA-N 0 0 228.292 0.405 10 0 BCAERN CCC[NH+]1CCN(CCC(=O)[O-])CC1 ZINC000020552196 169202848 /nfs/dbraw/zinc/20/28/48/169202848.db2.gz BFCSRZZSIYZEDP-UHFFFAOYSA-N 0 0 200.282 0.489 10 0 BCAERN CCCNC(=O)CNc1ccc(N)c2nonc21 ZINC000036781056 169230157 /nfs/dbraw/zinc/23/01/57/169230157.db2.gz FVQIDHNXSLAILJ-UHFFFAOYSA-N 0 0 249.274 0.743 10 0 BCAERN CCCNC(=O)[C@@H](C)[N@H+](CC)CCC(=O)[O-] ZINC000038025074 169240747 /nfs/dbraw/zinc/24/07/47/169240747.db2.gz NSXHXZFTWSSNEC-SECBINFHSA-N 0 0 230.308 0.698 10 0 BCAERN CCCNC(=O)[C@@H](C)NCc1nc(C)no1 ZINC000038034700 169242656 /nfs/dbraw/zinc/24/26/56/169242656.db2.gz OESIJGRZBLLWDW-SSDOTTSWSA-N 0 0 226.280 0.382 10 0 BCAERN CCCNC(=O)[C@H](C)[NH2+][C@@H](CCC)C(=O)[O-] ZINC000036840008 169247264 /nfs/dbraw/zinc/24/72/64/169247264.db2.gz GFLDOTMANWQOHN-IUCAKERBSA-N 0 0 230.308 0.744 10 0 BCAERN CCCN[C@@H](CN1CCCOCC1)C(=O)OC ZINC000061933549 169279570 /nfs/dbraw/zinc/27/95/70/169279570.db2.gz MPWPLENVMZUXAK-NSHDSACASA-N 0 0 244.335 0.250 10 0 BCAERN CCCOC(=O)c1ccccc1S(N)(=O)=O ZINC000013802938 169301735 /nfs/dbraw/zinc/30/17/35/169301735.db2.gz XKFBZSBXJLWIEC-UHFFFAOYSA-N 0 0 243.284 0.901 10 0 BCAERN CCCOCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345474703 169303916 /nfs/dbraw/zinc/30/39/16/169303916.db2.gz NZKMMOVCCHVHKA-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN CCCOCC(=O)N[C@@H](C)c1nncn1C ZINC000222244774 169305824 /nfs/dbraw/zinc/30/58/24/169305824.db2.gz WLFJMSAGGKDSHX-QMMMGPOBSA-N 0 0 226.280 0.419 10 0 BCAERN CCCOCCC(=O)N[C@H](C)C(=O)OCC ZINC000054435474 169309334 /nfs/dbraw/zinc/30/93/34/169309334.db2.gz UIXQESJWAGXIKF-SECBINFHSA-N 0 0 231.292 0.871 10 0 BCAERN CCCNc1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934008 169294202 /nfs/dbraw/zinc/29/42/02/169294202.db2.gz OCJLSVIGTXWYCJ-UHFFFAOYSA-N 0 0 229.305 0.738 10 0 BCAERN CCCOc1cccc(CNn2nnnc2N)c1 ZINC000026482407 169324806 /nfs/dbraw/zinc/32/48/06/169324806.db2.gz MRBCWRKRBSDWPY-UHFFFAOYSA-N 0 0 248.290 0.788 10 0 BCAERN CCCS(=O)(=O)c1ccncc1N ZINC000020370438 169334963 /nfs/dbraw/zinc/33/49/63/169334963.db2.gz QMGXGIXLBQLECQ-UHFFFAOYSA-N 0 0 200.263 0.848 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040177274 169368799 /nfs/dbraw/zinc/36/87/99/169368799.db2.gz NAYXCZGEQPHSAL-KXUCPTDWSA-N 0 0 242.319 0.585 10 0 BCAERN CCC[C@@H](N)C(=O)/N=c1/sccn1C ZINC000236823999 169386928 /nfs/dbraw/zinc/38/69/28/169386928.db2.gz AUAFJZAGNIEAQU-UQHWUIMISA-N 0 0 213.306 0.641 10 0 BCAERN CCOC(=O)[C@H](C(C)=O)[C@H](C)C(C)=O ZINC000034346594 259596313 /nfs/dbraw/zinc/59/63/13/259596313.db2.gz CQYLSOVNYJDNEY-MUWHJKNJSA-N 0 0 200.234 0.980 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000036872897 169391099 /nfs/dbraw/zinc/39/10/99/169391099.db2.gz GUKLCPCXNLQOAS-GHMZBOCLSA-N 0 0 225.336 0.324 10 0 BCAERN CCc1nnc(CN(C)[C@@H](C)CO)n1C ZINC000179310048 134320361 /nfs/dbraw/zinc/32/03/61/134320361.db2.gz VOSSHUFJTKWCEJ-QMMMGPOBSA-N 0 0 212.297 0.190 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N[C@@H](C)CC)C(=O)[O-] ZINC000036839040 169399259 /nfs/dbraw/zinc/39/92/59/169399259.db2.gz SAOCSFIXZIGLTR-DTWKUNHWSA-N 0 0 230.308 0.744 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N[C@H](C)CC)C(=O)[O-] ZINC000036839043 169399434 /nfs/dbraw/zinc/39/94/34/169399434.db2.gz SAOCSFIXZIGLTR-RKDXNWHRSA-N 0 0 230.308 0.744 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000221962918 134326544 /nfs/dbraw/zinc/32/65/44/134326544.db2.gz LWSOQIQNAKMLRM-HRDYMLBCSA-N 0 0 210.277 0.427 10 0 BCAERN CCC[C@@](C)(NC(=O)[C@H](C)C[NH2+]CC)C(=O)[O-] ZINC000061266732 169453295 /nfs/dbraw/zinc/45/32/95/169453295.db2.gz RAOZGKXHIMEDHN-BXKDBHETSA-N 0 0 244.335 0.992 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@@H](C[NH3+])C1 ZINC000096985628 166656026 /nfs/dbraw/zinc/65/60/26/166656026.db2.gz GJKSEMVWGMXJJC-YUMQZZPRSA-N 0 0 244.291 0.513 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC(=O)[C@H]2C1 ZINC000088613781 166657731 /nfs/dbraw/zinc/65/77/31/166657731.db2.gz KLSNBJMHZRJZSP-NKWVEPMBSA-N 0 0 212.249 0.352 10 0 BCAERN CCC[C@H](O)CNC(=O)[C@]1(OC)CCOC1 ZINC000353453327 169517796 /nfs/dbraw/zinc/51/77/96/169517796.db2.gz ZFGRJRQOSOALOF-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN COCCOCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000194190634 259616470 /nfs/dbraw/zinc/61/64/70/259616470.db2.gz MSQNVJQSWNNLQG-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN CCN(C(=O)NCC(=O)NCC1CC1)C1CC1 ZINC000183784661 134354088 /nfs/dbraw/zinc/35/40/88/134354088.db2.gz JAVOOTFKPWTTSW-UHFFFAOYSA-N 0 0 239.319 0.707 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccc(C)o2)C1 ZINC000334288072 383853841 /nfs/dbraw/zinc/85/38/41/383853841.db2.gz DQASWGUHZODBCU-VHSXEESVSA-N 0 0 239.271 0.810 10 0 BCAERN COC(=O)c1cc[n+]([O-])c(Br)c1 ZINC000035653813 383865554 /nfs/dbraw/zinc/86/55/54/383865554.db2.gz WNAJRKCRUUMYMH-UHFFFAOYSA-N 0 0 232.033 0.869 10 0 BCAERN C[C@H]1CN=C(C(=O)Nc2ccccc2O)N1 ZINC000256031066 383899232 /nfs/dbraw/zinc/89/92/32/383899232.db2.gz YOZUEDCFLCXAGQ-ZETCQYMHSA-N 0 0 219.244 0.721 10 0 BCAERN C[C@@H]1CN=C(C(=O)Nc2ccccc2O)N1 ZINC000256031065 383900168 /nfs/dbraw/zinc/90/01/68/383900168.db2.gz YOZUEDCFLCXAGQ-SSDOTTSWSA-N 0 0 219.244 0.721 10 0 BCAERN O=C(Nc1ccc(O)cc1)C1=NCCCN1 ZINC000256029621 383900968 /nfs/dbraw/zinc/90/09/68/383900968.db2.gz AWQGSQAJSFGDBB-UHFFFAOYSA-N 0 0 219.244 0.723 10 0 BCAERN O=C(NC[C@@H]1CCCCC(=O)N1)c1cccnc1 ZINC000257181798 383995471 /nfs/dbraw/zinc/99/54/71/383995471.db2.gz NZJHCATXDUIOQT-NSHDSACASA-N 0 0 247.298 0.870 10 0 BCAERN O=C1NC(=O)[C@@]2(CCc3c2cccc3O)N1 ZINC000068587253 383999675 /nfs/dbraw/zinc/99/96/75/383999675.db2.gz RJOHKUGWVBTTHD-NSHDSACASA-N 0 0 218.212 0.373 10 0 BCAERN Cn1ncc2c1ncnc2NC[C@@H]1CCC[C@@H]1O ZINC000089166963 383938695 /nfs/dbraw/zinc/93/86/95/383938695.db2.gz GTOPQZAVDZZBNV-WPRPVWTQSA-N 0 0 247.302 0.936 10 0 BCAERN Nc1cccc2c1cnn2CCN1CCOCC1 ZINC000089196347 383941624 /nfs/dbraw/zinc/94/16/24/383941624.db2.gz PFAJRUWHWVFCKC-UHFFFAOYSA-N 0 0 246.314 0.951 10 0 BCAERN CC(=O)Nc1ccc(N)c2[nH][nH]c(=O)c21 ZINC000089200841 383944278 /nfs/dbraw/zinc/94/42/78/383944278.db2.gz PACQRELZEPSOTP-UHFFFAOYSA-N 0 0 206.205 0.809 10 0 BCAERN O=S1(=O)CCC[C@@H]1c1cc[n+]([O-])cc1 ZINC000068590538 384001741 /nfs/dbraw/zinc/00/17/41/384001741.db2.gz OBJIDTIAYIMLHW-SECBINFHSA-N 0 0 213.258 0.570 10 0 BCAERN Cc1c(F)cc(S(N)(=O)=O)cc1F ZINC000114196738 384025986 /nfs/dbraw/zinc/02/59/86/384025986.db2.gz CXOGITGNXTXMMT-UHFFFAOYSA-N 0 0 207.201 0.921 10 0 BCAERN CS(=O)(=O)NCc1cccc(O)c1 ZINC000038032392 384056095 /nfs/dbraw/zinc/05/60/95/384056095.db2.gz SIKZJRCNRVPPNU-UHFFFAOYSA-N 0 0 201.247 0.441 10 0 BCAERN NC(=O)[C@H](O)c1cncc(Br)c1 ZINC000135136124 384057696 /nfs/dbraw/zinc/05/76/96/384057696.db2.gz NFWUIDINASGTED-ZCFIWIBFSA-N 0 0 231.049 0.363 10 0 BCAERN COC(=O)c1cc2c(oc1=O)CCC2=O ZINC000072415102 384095660 /nfs/dbraw/zinc/09/56/60/384095660.db2.gz XBAYHUGRMNCVII-UHFFFAOYSA-N 0 0 208.169 0.555 10 0 BCAERN CCc1ccc(N)c(S(N)(=O)=O)c1 ZINC000039054567 384100848 /nfs/dbraw/zinc/10/08/48/384100848.db2.gz IAYDHFBAELRENN-UHFFFAOYSA-N 0 0 200.263 0.479 10 0 BCAERN Cn1cc([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cn1 ZINC000116117838 384118132 /nfs/dbraw/zinc/11/81/32/384118132.db2.gz LQENWXZMGCVSGC-JQWIXIFHSA-N 0 0 249.314 0.915 10 0 BCAERN Cc1noc(=O)n1CC/C=C(/F)CO ZINC000039105062 384103048 /nfs/dbraw/zinc/10/30/48/384103048.db2.gz RUTBXYMIQQWSDJ-XVNBXDOJSA-N 0 0 202.185 0.381 10 0 BCAERN COC(=O)c1cc2c(o1)N(C)C(=O)CC2 ZINC000039127142 384110060 /nfs/dbraw/zinc/11/00/60/384110060.db2.gz GPXOHIMOMRKDMZ-UHFFFAOYSA-N 0 0 209.201 0.975 10 0 BCAERN O=C1N=CC=C2C(Br)=NN=C21 ZINC000091252472 384111554 /nfs/dbraw/zinc/11/15/54/384111554.db2.gz QGJPFLHKVWYLDR-UHFFFAOYSA-N 0 0 212.006 0.687 10 0 BCAERN CC(=O)c1cn2nc([S@@](C)=O)nc2nc1C ZINC000072416310 384113549 /nfs/dbraw/zinc/11/35/49/384113549.db2.gz VIIHFUHXYXSJKG-INIZCTEOSA-N 0 0 238.272 0.373 10 0 BCAERN Cn1cc([C@H]2CCN(C(=O)[C@H]3CCOC3)C2)cn1 ZINC000116122345 384117354 /nfs/dbraw/zinc/11/73/54/384117354.db2.gz ZIOYWURKWNISBB-QWRGUYRKSA-N 0 0 249.314 0.773 10 0 BCAERN Cn1cc([C@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cn1 ZINC000116122340 384117518 /nfs/dbraw/zinc/11/75/18/384117518.db2.gz ZIOYWURKWNISBB-WDEREUQCSA-N 0 0 249.314 0.773 10 0 BCAERN O=c1cc(CSc2nc[nH]n2)[nH]c(=S)[nH]1 ZINC000072417214 384133694 /nfs/dbraw/zinc/13/36/94/384133694.db2.gz VEMPVZRYZQAQFE-UHFFFAOYSA-N 0 0 241.301 0.843 10 0 BCAERN COC(=O)Cc1cc(=O)[nH]c(N2CCCC2)n1 ZINC000072417277 384136359 /nfs/dbraw/zinc/13/63/59/384136359.db2.gz PHNFFEDVWMKRRZ-UHFFFAOYSA-N 0 0 237.259 0.086 10 0 BCAERN CCS(=O)(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116371093 384130970 /nfs/dbraw/zinc/13/09/70/384130970.db2.gz JELPMZAHAJGGBI-VIFPVBQESA-N 0 0 243.332 0.559 10 0 BCAERN CC(C)(CO)NC(=O)c1sccc1N ZINC000040303372 384131236 /nfs/dbraw/zinc/13/12/36/384131236.db2.gz ZURDTVUSWKLJNE-UHFFFAOYSA-N 0 0 214.290 0.831 10 0 BCAERN CN1CCO[C@H](CNC(=O)C2CCCC2)C1 ZINC000074773168 384143409 /nfs/dbraw/zinc/14/34/09/384143409.db2.gz BUWJWGCDJUUNLM-LLVKDONJSA-N 0 0 226.320 0.623 10 0 BCAERN CCOCC(=O)N1CCC2(CC[C@@H]2O)CC1 ZINC000257196645 384145868 /nfs/dbraw/zinc/14/58/68/384145868.db2.gz YPFVIXPLAFGZDQ-JTQLQIEISA-N 0 0 227.304 0.786 10 0 BCAERN Cc1ccc(C)c(CN2CCOC[C@@H]2C(N)=O)c1 ZINC000092230180 384169710 /nfs/dbraw/zinc/16/97/10/384169710.db2.gz NYQLUFMUWMCVFL-CYBMUJFWSA-N 0 0 248.326 0.990 10 0 BCAERN Cc1csc(CN2CCOC[C@@H]2C(N)=O)n1 ZINC000092421485 384177580 /nfs/dbraw/zinc/17/75/80/384177580.db2.gz QEQFQMXCONCDJB-MRVPVSSYSA-N 0 0 241.316 0.138 10 0 BCAERN Cc1cnn(CCNC(=O)Cc2cnn(C)c2)c1 ZINC000117808830 384181742 /nfs/dbraw/zinc/18/17/42/384181742.db2.gz INKRASQTZJBHAN-UHFFFAOYSA-N 0 0 247.302 0.284 10 0 BCAERN CON(C)C(=O)c1ccnc(Cl)n1 ZINC000117794182 384181768 /nfs/dbraw/zinc/18/17/68/384181768.db2.gz KMZGZTSTHLZZET-UHFFFAOYSA-N 0 0 201.613 0.763 10 0 BCAERN O=C(N[C@@H]1CCCN(c2cccnn2)C1)C1CC1 ZINC000118673068 384208388 /nfs/dbraw/zinc/20/83/88/384208388.db2.gz BPFSOMDXWGJAFP-LLVKDONJSA-N 0 0 246.314 0.972 10 0 BCAERN CC(=O)CCC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000082470957 384231823 /nfs/dbraw/zinc/23/18/23/384231823.db2.gz UMAFRCLNYDDOLJ-LLVKDONJSA-N 0 0 224.304 0.662 10 0 BCAERN Nc1snnc1CN1CCC[C@H](O)C1 ZINC000050817146 384234784 /nfs/dbraw/zinc/23/47/84/384234784.db2.gz CLANNLZZHGXQRH-LURJTMIESA-N 0 0 214.294 0.077 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)c1ccc(=O)[nH]c1 ZINC000133258584 384234933 /nfs/dbraw/zinc/23/49/33/384234933.db2.gz PRXGNJZXEHABIV-VIFPVBQESA-N 0 0 238.287 0.924 10 0 BCAERN C[C@H]1C[C@@H](O)CN(Cc2ccn(C)n2)C1 ZINC000334745518 384214994 /nfs/dbraw/zinc/21/49/94/384214994.db2.gz HKCLVUDCEOSNQW-GXSJLCMTSA-N 0 0 209.293 0.623 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CSCN2)CCS1 ZINC000157588096 384222830 /nfs/dbraw/zinc/22/28/30/384222830.db2.gz JJNBQYFGOXBMSK-JGVFFNPUSA-N 0 0 232.374 0.613 10 0 BCAERN Cc1nc(N)nc(N[C@H](C)[C@H]2CCCO2)n1 ZINC000304399681 384267242 /nfs/dbraw/zinc/26/72/42/384267242.db2.gz ANICWWPIYMAJMH-HTRCEHHLSA-N 0 0 223.280 0.742 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@H]1CCC(=O)N[C@H]1C ZINC000282421259 384272019 /nfs/dbraw/zinc/27/20/19/384272019.db2.gz QUKRBCBRNZVHAI-WPRPVWTQSA-N 0 0 222.292 0.475 10 0 BCAERN Cc1cccc([C@@H]2NC(=O)[C@@H]3COCCN23)c1 ZINC000093883284 384275752 /nfs/dbraw/zinc/27/57/52/384275752.db2.gz PYLXFUSSMXWWND-NWDGAFQWSA-N 0 0 232.283 0.824 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)CCCCO)C1 ZINC000401949586 384322602 /nfs/dbraw/zinc/32/26/02/384322602.db2.gz KVXVTXIZFDZJMU-NXEZZACHSA-N 0 0 215.293 0.378 10 0 BCAERN COC(=O)[C@H](N[C@H]1CCO[C@H]1C)C1CC1 ZINC000300010904 384279216 /nfs/dbraw/zinc/27/92/16/384279216.db2.gz UMSNKZKXWWILAB-UJNFCWOMSA-N 0 0 213.277 0.705 10 0 BCAERN COC(=O)c1c(Br)ncn1C ZINC000044200059 384321805 /nfs/dbraw/zinc/32/18/05/384321805.db2.gz RMSUVILQYCFVRD-UHFFFAOYSA-N 0 0 219.038 0.969 10 0 BCAERN C[C@@H]1CN(c2ccc(C(N)=O)cc2N)C[C@H](C)O1 ZINC000035059315 384295820 /nfs/dbraw/zinc/29/58/20/384295820.db2.gz BTBMNCBYCNJXKF-DTORHVGOSA-N 0 0 249.314 0.981 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000134265776 384344003 /nfs/dbraw/zinc/34/40/03/384344003.db2.gz GHDFJRFEKQXNAC-IONNQARKSA-N 0 0 222.244 0.694 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1ccccn1 ZINC000095075987 384350766 /nfs/dbraw/zinc/35/07/66/384350766.db2.gz FRLPYRMCLWZZDT-SSDOTTSWSA-N 0 0 200.263 0.692 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)c1ccccn1 ZINC000095077759 384352825 /nfs/dbraw/zinc/35/28/25/384352825.db2.gz GPHBBEBFRUAQFA-JTQLQIEISA-N 0 0 220.272 0.721 10 0 BCAERN COc1nccnc1CN1CC[C@@H](O)C1 ZINC000095076436 384353462 /nfs/dbraw/zinc/35/34/62/384353462.db2.gz YHMZOGCMQHIZLY-MRVPVSSYSA-N 0 0 209.249 0.052 10 0 BCAERN O=C(CN1CCC[C@H]1CO)c1cnccn1 ZINC000095078620 384354944 /nfs/dbraw/zinc/35/49/44/384354944.db2.gz ASKGLWOPZVWZDL-VIFPVBQESA-N 0 0 221.260 0.116 10 0 BCAERN OC[C@@H]1CCCN(c2ncccc2O)C1 ZINC000095078538 384355502 /nfs/dbraw/zinc/35/55/02/384355502.db2.gz IQBONRKJSKQKQI-SECBINFHSA-N 0 0 208.261 0.996 10 0 BCAERN O=C(CN1CCC[C@@H]1CO)c1cnccn1 ZINC000095078619 384355950 /nfs/dbraw/zinc/35/59/50/384355950.db2.gz ASKGLWOPZVWZDL-SECBINFHSA-N 0 0 221.260 0.116 10 0 BCAERN CC(C)(C)[C@@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000095080697 384358326 /nfs/dbraw/zinc/35/83/26/384358326.db2.gz ZYWPAYZZQOVNRW-MRVPVSSYSA-N 0 0 200.282 0.391 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1cncc(O)c1 ZINC000134566305 384367450 /nfs/dbraw/zinc/36/74/50/384367450.db2.gz JHQNDTSJHZTYQL-GMSGAONNSA-N 0 0 222.244 0.694 10 0 BCAERN COC[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300399584 384369219 /nfs/dbraw/zinc/36/92/19/384369219.db2.gz YTAUJHSHPHERSW-KXUCPTDWSA-N 0 0 215.293 0.546 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2ccccn2)C1 ZINC000308829292 384328336 /nfs/dbraw/zinc/32/83/36/384328336.db2.gz IXDHCTXCAYBSAX-ZJUUUORDSA-N 0 0 208.261 0.668 10 0 BCAERN COC(=O)c1nc(Cl)c([S@@](C)=O)nc1N ZINC000095760997 384393545 /nfs/dbraw/zinc/39/35/45/384393545.db2.gz VBOJQGZBUQPLJT-HNNXBMFYSA-N 0 0 249.679 0.236 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cnc[nH]1 ZINC000084377492 384395741 /nfs/dbraw/zinc/39/57/41/384395741.db2.gz CQLLXBVVEUWUSM-CBAPKCEASA-N 0 0 209.249 0.301 10 0 BCAERN COc1c(C[NH2+]C[C@H](C)CCO)c(C)nn1C ZINC000135237523 384427548 /nfs/dbraw/zinc/42/75/48/384427548.db2.gz RLEMLXHMWDWTHQ-SECBINFHSA-N 0 0 241.335 0.845 10 0 BCAERN C[C@@H](O)S(=O)(=O)c1ccc(F)cc1 ZINC000095932747 384410971 /nfs/dbraw/zinc/41/09/71/384410971.db2.gz UUCHPXJMINXQPV-LURJTMIESA-N 0 0 204.222 0.938 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1ccc(F)nc1 ZINC000135098217 384412332 /nfs/dbraw/zinc/41/23/32/384412332.db2.gz JXSQCPRVWBNFSS-HTQZYQBOSA-N 0 0 238.218 0.968 10 0 BCAERN NC(=O)C1CCN(c2cc[nH+]cc2)CC1 ZINC000095934256 384412765 /nfs/dbraw/zinc/41/27/65/384412765.db2.gz FRKMQAIULPFJMR-UHFFFAOYSA-N 0 0 205.261 0.783 10 0 BCAERN O=c1[nH]c(-c2ccccc2)c2n1CCNC2 ZINC000095938028 384416514 /nfs/dbraw/zinc/41/65/14/384416514.db2.gz LQIMIAPPGDEEAN-UHFFFAOYSA-N 0 0 215.256 0.947 10 0 BCAERN CC(C)(C)OC(=O)N1C(=O)CC[C@]12COC2=O ZINC000095937726 384417337 /nfs/dbraw/zinc/41/73/37/384417337.db2.gz GETMGTXKOWZOHG-LLVKDONJSA-N 0 0 241.243 0.840 10 0 BCAERN Cc1c[nH]c(=O)n(C(=O)c2ccccc2)c1=O ZINC000014766946 384418860 /nfs/dbraw/zinc/41/88/60/384418860.db2.gz FCQCLMZIGUFTQR-UHFFFAOYSA-N 0 0 230.223 0.534 10 0 BCAERN CCC(CC)(NC(=O)C[C@@H](O)C(C)C)C(N)=O ZINC000158415577 384384516 /nfs/dbraw/zinc/38/45/16/384384516.db2.gz XMOVXRVXSPQPLX-SECBINFHSA-N 0 0 244.335 0.554 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2CNC(=O)C2)nc1 ZINC000335659952 384462849 /nfs/dbraw/zinc/46/28/49/384462849.db2.gz BASNBDIUIYJUAG-SECBINFHSA-N 0 0 233.271 0.142 10 0 BCAERN CC(=O)N(C)[C@@H]1CCCN(c2cccnn2)C1 ZINC000122291383 384471552 /nfs/dbraw/zinc/47/15/52/384471552.db2.gz QMSOJIYXWDSIOE-LLVKDONJSA-N 0 0 234.303 0.924 10 0 BCAERN CCOc1nc(Cl)nc(N(C)C)n1 ZINC000061516038 384475797 /nfs/dbraw/zinc/47/57/97/384475797.db2.gz RRYMNVKVNNTFAQ-UHFFFAOYSA-N 0 0 202.645 0.990 10 0 BCAERN CCN(C)C(=O)N1CCS(=O)CC1 ZINC000127120616 384484302 /nfs/dbraw/zinc/48/43/02/384484302.db2.gz BLGCRJNBVXJMCL-UHFFFAOYSA-N 0 0 204.295 0.122 10 0 BCAERN CCO[C@]1(C(=O)N2CCC(=O)CC2)CCOC1 ZINC000402124416 384498273 /nfs/dbraw/zinc/49/82/73/384498273.db2.gz FSIJGGDLLHLFPF-GFCCVEGCSA-N 0 0 241.287 0.374 10 0 BCAERN CO[C@@]1(C(=O)N(C)C(C)C)CCOC1 ZINC000335749296 384493920 /nfs/dbraw/zinc/49/39/20/384493920.db2.gz QTHGLCAYPNWTBU-JTQLQIEISA-N 0 0 201.266 0.659 10 0 BCAERN COCC(C)(C)NCc1nnnn1C(C)C ZINC000171203026 384563327 /nfs/dbraw/zinc/56/33/27/384563327.db2.gz CSYRDHXZOCADAZ-UHFFFAOYSA-N 0 0 227.312 0.769 10 0 BCAERN Cc1cc(C)nc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000123765771 384583420 /nfs/dbraw/zinc/58/34/20/384583420.db2.gz FUVCWMZMAFJRLO-SECBINFHSA-N 0 0 233.271 0.773 10 0 BCAERN CCCC(=O)N[C@H]1CCCN(C(=O)C[NH2+]C)C1 ZINC000236726380 384563960 /nfs/dbraw/zinc/56/39/60/384563960.db2.gz AKTFTUOODJCGTP-JTQLQIEISA-N 0 0 241.335 0.113 10 0 BCAERN Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C)cn1 ZINC000162357884 384606290 /nfs/dbraw/zinc/60/62/90/384606290.db2.gz DLTLSLPZPUVNNX-XVKPBYJWSA-N 0 0 233.271 0.853 10 0 BCAERN CCN(CC(F)F)C(=O)[C@]1(OC)CCOC1 ZINC000355850590 384606391 /nfs/dbraw/zinc/60/63/91/384606391.db2.gz XIZCNCAIVMZYAG-JTQLQIEISA-N 0 0 237.246 0.906 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000103374010 384610989 /nfs/dbraw/zinc/61/09/89/384610989.db2.gz FFIBYGVGQCBCNK-GUBZILKMSA-N 0 0 215.293 0.953 10 0 BCAERN Cc1nc(SCC(=O)N[C@@H]2C[C@@H]2C)n[nH]1 ZINC000081338541 384612202 /nfs/dbraw/zinc/61/22/02/384612202.db2.gz ACHSSNCYHMSQCO-CAHLUQPWSA-N 0 0 226.305 0.730 10 0 BCAERN C[C@H](Nc1nccc(CO)n1)[C@H]1CCCO1 ZINC000309796536 384614247 /nfs/dbraw/zinc/61/42/47/384614247.db2.gz QGKLNIMKXPJVIT-WCBMZHEXSA-N 0 0 223.276 0.948 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1CCCCO1 ZINC000084446250 384620477 /nfs/dbraw/zinc/62/04/77/384620477.db2.gz PYGCGZZHXSABFP-UDNWOFFPSA-N 0 0 213.277 0.443 10 0 BCAERN CCN(CC)C(=O)CN(C)C(=O)[C@@H](C)COC ZINC000103428201 384622526 /nfs/dbraw/zinc/62/25/26/384622526.db2.gz IRBNNFUUICJZPK-JTQLQIEISA-N 0 0 244.335 0.596 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CCC[C@@H]2O)CCOC1 ZINC000356327320 384633468 /nfs/dbraw/zinc/63/34/68/384633468.db2.gz WETJIXJBVWMYJH-JBLDHEPKSA-N 0 0 243.303 0.069 10 0 BCAERN COC[C@@H](C)C(=O)NCCCN1CCOCC1 ZINC000103426358 384624068 /nfs/dbraw/zinc/62/40/68/384624068.db2.gz RILOISQAYCHOAR-LLVKDONJSA-N 0 0 244.335 0.107 10 0 BCAERN CCn1ccnc(NCC2CC(O)C2)c1=O ZINC000084448815 384626207 /nfs/dbraw/zinc/62/62/07/384626207.db2.gz JVKOHEKUBZNIFV-UHFFFAOYSA-N 0 0 223.276 0.446 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@H](O)C1 ZINC000103429951 384626356 /nfs/dbraw/zinc/62/63/56/384626356.db2.gz WGWCBCCVGJPLEH-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN CN(C)[C@H]1C(c2cnsn2)=CNCN1C ZINC000100272962 384630404 /nfs/dbraw/zinc/63/04/04/384630404.db2.gz TVVJDVDOHSVQBS-SECBINFHSA-N 0 0 225.321 0.259 10 0 BCAERN Nc1nc(=O)[nH]cc1OCc1ccccc1 ZINC000098178299 384599353 /nfs/dbraw/zinc/59/93/53/384599353.db2.gz OJHVBOJHJDXUNA-UHFFFAOYSA-N 0 0 217.228 0.931 10 0 BCAERN NNc1ccc(C(=O)N2CCC[C@H]2CO)cc1 ZINC000051118371 384658666 /nfs/dbraw/zinc/65/86/66/384658666.db2.gz PATHEILESULSNA-NSHDSACASA-N 0 0 235.287 0.569 10 0 BCAERN COC(=O)C[C@H](O)[C@H]1COC(C)(C)O1 ZINC000039258132 384677532 /nfs/dbraw/zinc/67/75/32/384677532.db2.gz VLJMXVCAMDRGHG-NKWVEPMBSA-N 0 0 204.222 0.062 10 0 BCAERN Cc1nc(CN2C[C@H](O)C[C@@H]2CO)sc1C ZINC000185151185 384683752 /nfs/dbraw/zinc/68/37/52/384683752.db2.gz QMWMIEGRRTXNSG-NXEZZACHSA-N 0 0 242.344 0.687 10 0 BCAERN O=C(c1cncc(O)c1)N1CCn2ccnc2C1 ZINC000104415455 384685690 /nfs/dbraw/zinc/68/56/90/384685690.db2.gz WCSCWFLUYCJYAT-UHFFFAOYSA-N 0 0 244.254 0.640 10 0 BCAERN CCOC(=O)CN(C[C@@H]1CNC(=O)O1)C1CC1 ZINC000050063842 384692393 /nfs/dbraw/zinc/69/23/93/384692393.db2.gz WFZXUMIDDWJFNC-VIFPVBQESA-N 0 0 242.275 0.122 10 0 BCAERN Cc1nc(Cl)cc(N2CCO[C@H](CO)C2)n1 ZINC000086831500 384697985 /nfs/dbraw/zinc/69/79/85/384697985.db2.gz ALFOWLFJZQQHHB-QMMMGPOBSA-N 0 0 243.694 0.636 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@H](O)C2)O1 ZINC000648156711 384748168 /nfs/dbraw/zinc/74/81/68/384748168.db2.gz XMTDWWXFBBHJOP-VPOLOUISSA-N 0 0 227.304 0.974 10 0 BCAERN COC(=O)CCC[N@@H+]1C[C@H](OC)C[C@@H]1CO ZINC000309239161 384753241 /nfs/dbraw/zinc/75/32/41/384753241.db2.gz AAVFTUHEXUTBHN-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NCc1cscn1 ZINC000282541161 384759703 /nfs/dbraw/zinc/75/97/03/384759703.db2.gz ZSJNVOZGLQRKTG-IONNQARKSA-N 0 0 225.317 0.900 10 0 BCAERN COCCn1cc(NC(=O)[C@H](C)COC)cn1 ZINC000103381509 384768173 /nfs/dbraw/zinc/76/81/73/384768173.db2.gz VMEIMSSBTPPANR-SECBINFHSA-N 0 0 241.291 0.751 10 0 BCAERN COCCn1cc(NC(=O)[C@@H](C)COC)cn1 ZINC000103381507 384768568 /nfs/dbraw/zinc/76/85/68/384768568.db2.gz VMEIMSSBTPPANR-VIFPVBQESA-N 0 0 241.291 0.751 10 0 BCAERN Cn1ncc(I)c1C[NH3+] ZINC000075844952 384825258 /nfs/dbraw/zinc/82/52/58/384825258.db2.gz GHZUARBTBXHLND-UHFFFAOYSA-N 0 0 237.044 0.483 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]([NH3+])C[C@@H](C(=O)[O-])C1 ZINC000076688349 384827598 /nfs/dbraw/zinc/82/75/98/384827598.db2.gz COUSEPKMLOODLP-HTQZYQBOSA-N 0 0 244.291 0.655 10 0 BCAERN CC(C)=C(F)C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000583620976 384832848 /nfs/dbraw/zinc/83/28/48/384832848.db2.gz XUEIGFZYCATYKX-LLVKDONJSA-N 0 0 244.266 0.089 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)N(C)C ZINC000188201075 384835924 /nfs/dbraw/zinc/83/59/24/384835924.db2.gz GNIUNEQDTXQVMG-SNVBAGLBSA-N 0 0 214.265 0.696 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643684792 384787729 /nfs/dbraw/zinc/78/77/29/384787729.db2.gz VNKVPWVYTBTKLV-GMTAPVOTSA-N 0 0 226.320 0.527 10 0 BCAERN CCOC(=O)C(=O)N(C)c1ncccn1 ZINC000146308987 384793242 /nfs/dbraw/zinc/79/32/42/384793242.db2.gz RTTFHBZXOCHCIF-UHFFFAOYSA-N 0 0 209.205 0.003 10 0 BCAERN COc1cc(O)c(F)c(S(N)(=O)=O)c1 ZINC000575706207 384799433 /nfs/dbraw/zinc/79/94/33/384799433.db2.gz TUKRZIHLZUAFPV-UHFFFAOYSA-N 0 0 221.209 0.187 10 0 BCAERN Cc1nc(N2CCO[C@@H](CO)C2)sc1C ZINC000087475229 384800198 /nfs/dbraw/zinc/80/01/98/384800198.db2.gz HGTCHLBFMYKMOP-SECBINFHSA-N 0 0 228.317 0.957 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@H](C)CCO)CCOC1 ZINC000401538090 384800505 /nfs/dbraw/zinc/80/05/05/384800505.db2.gz GHEFMCITBYFFCQ-PWSUYJOCSA-N 0 0 245.319 0.317 10 0 BCAERN CC1(C)CCCN(C(=O)[C@H]2COCCN2)C1 ZINC000083873863 384806977 /nfs/dbraw/zinc/80/69/77/384806977.db2.gz DBOARRKXHYLCGI-SNVBAGLBSA-N 0 0 226.320 0.623 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H](O)C(C)C)CCOC1 ZINC000401536209 384807965 /nfs/dbraw/zinc/80/79/65/384807965.db2.gz FEUCBXBXZSWRNY-CMPLNLGQSA-N 0 0 245.319 0.315 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@H](O)C(C)C)CCOC1 ZINC000401536212 384808123 /nfs/dbraw/zinc/80/81/23/384808123.db2.gz FEUCBXBXZSWRNY-JQWIXIFHSA-N 0 0 245.319 0.315 10 0 BCAERN CCO[C@]1(C(=O)NCCC[C@@H](C)O)CCOC1 ZINC000401535545 384808304 /nfs/dbraw/zinc/80/83/04/384808304.db2.gz DRJHLTODKXOALX-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN COC[C@@]1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000336100122 384889708 /nfs/dbraw/zinc/88/97/08/384889708.db2.gz NWMSPKILEDTZKT-CABZTGNLSA-N 0 0 240.303 0.008 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2cc(C)on2)C1 ZINC000310172854 384871406 /nfs/dbraw/zinc/87/14/06/384871406.db2.gz ULTGESRJTOHGRY-RKDXNWHRSA-N 0 0 240.259 0.205 10 0 BCAERN Cc1ccncc1NC(=O)C(=O)N[C@H]1C[C@@H]1C ZINC000105537566 384871653 /nfs/dbraw/zinc/87/16/53/384871653.db2.gz CJQFSQRLWIMFST-IUCAKERBSA-N 0 0 233.271 0.853 10 0 BCAERN COC(=O)N1CC[C@H](Nc2cnccn2)C1 ZINC000301428844 384874821 /nfs/dbraw/zinc/87/48/21/384874821.db2.gz FJYMTAKHUZGPRO-QMMMGPOBSA-N 0 0 222.248 0.729 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C=NN[C@]2(O)C1 ZINC000105640223 384878478 /nfs/dbraw/zinc/87/84/78/384878478.db2.gz RHQNBUOAURLQOG-XVKPBYJWSA-N 0 0 227.264 0.131 10 0 BCAERN Cn1ccc(C(=O)CSC[C@@H](O)CO)c1 ZINC000086661044 384890321 /nfs/dbraw/zinc/89/03/21/384890321.db2.gz MDHLAMPMJDERTB-VIFPVBQESA-N 0 0 229.301 0.294 10 0 BCAERN Cc1ccnc(N2CCO[C@@H](CO)C2)c1 ZINC000087780964 384847323 /nfs/dbraw/zinc/84/73/23/384847323.db2.gz QCYIFODUOCTVDE-SNVBAGLBSA-N 0 0 208.261 0.588 10 0 BCAERN CC(C)[C@@H]([NH3+])C(=O)N1CCC([C@H](C)O)CC1 ZINC000225416433 384849959 /nfs/dbraw/zinc/84/99/59/384849959.db2.gz OVWHTNNPOMXMIC-GXSJLCMTSA-N 0 0 228.336 0.589 10 0 BCAERN Cc1nnsc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084225913 384849884 /nfs/dbraw/zinc/84/98/84/384849884.db2.gz ZHGALIRSEUGEQE-YUMQZZPRSA-N 0 0 241.316 0.737 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@H]1CSCC[NH2+]1 ZINC000127032569 384855257 /nfs/dbraw/zinc/85/52/57/384855257.db2.gz XTHNPIPVMRMPAK-SSDOTTSWSA-N 0 0 218.322 0.538 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](C)CC(C)=O)CCOC1 ZINC000644404453 384859632 /nfs/dbraw/zinc/85/96/32/384859632.db2.gz IDIMMXIWRGZRNX-SKDRFNHKSA-N 0 0 243.303 0.666 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](C)CC(C)=O)CCOC1 ZINC000644404451 384860535 /nfs/dbraw/zinc/86/05/35/384860535.db2.gz IDIMMXIWRGZRNX-CABZTGNLSA-N 0 0 243.303 0.666 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C(C)C)C1 ZINC000308605358 384861513 /nfs/dbraw/zinc/86/15/13/384861513.db2.gz GYNJYHJCQGYUSN-DTWKUNHWSA-N 0 0 201.266 0.251 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nn2c(nccc2=O)s1 ZINC000301150031 384863462 /nfs/dbraw/zinc/86/34/62/384863462.db2.gz JMWCHQVLKFJXCC-RITPCOANSA-N 0 0 222.273 0.971 10 0 BCAERN CCO[C@@]1(C(=O)NCC(=O)CC)CCOC1 ZINC000644413303 384867705 /nfs/dbraw/zinc/86/77/05/384867705.db2.gz QWHBOVFNNWGQGA-NSHDSACASA-N 0 0 229.276 0.277 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1ncccc1S(N)(=O)=O ZINC000301281100 384868045 /nfs/dbraw/zinc/86/80/45/384868045.db2.gz QBAJZTLEBIQEEQ-RQJHMYQMSA-N 0 0 227.289 0.549 10 0 BCAERN CCCCC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000309290899 384900772 /nfs/dbraw/zinc/90/07/72/384900772.db2.gz JRDIZLHKKFYLDB-LLVKDONJSA-N 0 0 228.292 0.015 10 0 BCAERN CCO[C@@]1(C(=O)N2CC[C@@H](F)C2)CCOC1 ZINC000644490676 384911418 /nfs/dbraw/zinc/91/14/18/384911418.db2.gz PRFMKOBSSPTZLN-KOLCDFICSA-N 0 0 231.267 0.752 10 0 BCAERN CCCc1nnc(N(C)CCO)s1 ZINC000301720948 384915505 /nfs/dbraw/zinc/91/55/05/384915505.db2.gz MOBGBZPHBFLPIK-UHFFFAOYSA-N 0 0 201.295 0.919 10 0 BCAERN CNc1ccc(N2CCNC(=O)C2)cc1 ZINC000106884754 384940556 /nfs/dbraw/zinc/94/05/56/384940556.db2.gz TZEDSGUJFLZIAX-UHFFFAOYSA-N 0 0 205.261 0.665 10 0 BCAERN Cc1ccoc1CN1CCO[C@H](CO)C1 ZINC000128405415 384945032 /nfs/dbraw/zinc/94/50/32/384945032.db2.gz WRTRSHXSBAYPAI-JTQLQIEISA-N 0 0 211.261 0.781 10 0 BCAERN CSc1ccc(NCc2ncn(C)n2)nn1 ZINC000301932145 384946204 /nfs/dbraw/zinc/94/62/04/384946204.db2.gz PEKVMXBWJSWWKC-UHFFFAOYSA-N 0 0 236.304 0.939 10 0 BCAERN Cc1cnc(C)c(NCc2ncnn2C)n1 ZINC000302162343 384975905 /nfs/dbraw/zinc/97/59/05/384975905.db2.gz QAWWUUNAVGAPMC-UHFFFAOYSA-N 0 0 218.264 0.834 10 0 BCAERN O=C(Nc1ccc(=O)[nH]c1)[C@@H]1CCC(=O)NC1 ZINC000310325069 384979435 /nfs/dbraw/zinc/97/94/35/384979435.db2.gz AHZRRZXPDCQCJR-SSDOTTSWSA-N 0 0 235.243 0.252 10 0 BCAERN OC[C@H]1CN(c2ncnc3c2CCC3)CCO1 ZINC000094267304 384981944 /nfs/dbraw/zinc/98/19/44/384981944.db2.gz COVJHZIFSUSYSK-SECBINFHSA-N 0 0 235.287 0.163 10 0 BCAERN CCCc1cc(NS(=O)(=O)N(C)C)[nH]n1 ZINC000129355183 384998498 /nfs/dbraw/zinc/99/84/98/384998498.db2.gz DIFLIEDSPHHDIY-UHFFFAOYSA-N 0 0 232.309 0.581 10 0 BCAERN O=C(Nc1ccccc1)N[C@H]1CCOC[C@H]1O ZINC000626183273 385067345 /nfs/dbraw/zinc/06/73/45/385067345.db2.gz YZJIKZGPPOPDCK-WDEREUQCSA-N 0 0 236.271 0.958 10 0 BCAERN COC(=O)CNc1nc(OC)ccc1N ZINC000165125834 385074476 /nfs/dbraw/zinc/07/44/76/385074476.db2.gz YXLCWLZXALTAFV-UHFFFAOYSA-N 0 0 211.221 0.257 10 0 BCAERN COC(=O)c1occc1CSC[C@@H](O)CO ZINC000086660627 385036826 /nfs/dbraw/zinc/03/68/26/385036826.db2.gz AAGHYHWWPQLBIH-QMMMGPOBSA-N 0 0 246.284 0.653 10 0 BCAERN CN(C)NC1=[NH+]CCN(C(=O)OC(C)(C)C)C1 ZINC000234235298 385115563 /nfs/dbraw/zinc/11/55/63/385115563.db2.gz DXMGMDRHDDMLBI-UHFFFAOYSA-N 0 0 242.323 0.702 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCSC2)CCOC1 ZINC000336289785 385118661 /nfs/dbraw/zinc/11/86/61/385118661.db2.gz IHRSCRUPCGEGHF-WCBMZHEXSA-N 0 0 231.317 0.414 10 0 BCAERN CCO[C@@]1(C(=O)NCC2(O)CCC2)CCOC1 ZINC000401633791 385087102 /nfs/dbraw/zinc/08/71/02/385087102.db2.gz CRYULFYTYPXWAL-LBPRGKRZSA-N 0 0 243.303 0.213 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCSCCCO)O1 ZINC000161477942 385087576 /nfs/dbraw/zinc/08/75/76/385087576.db2.gz WMRCDHAYVCSZSQ-ZJUUUORDSA-N 0 0 247.360 0.786 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCSCCCO)O1 ZINC000161478051 385089761 /nfs/dbraw/zinc/08/97/61/385089761.db2.gz WMRCDHAYVCSZSQ-UWVGGRQHSA-N 0 0 247.360 0.786 10 0 BCAERN Cn1c(Cl)cnc1CN1C[C@@H](F)C[C@H]1CO ZINC000364621438 385094927 /nfs/dbraw/zinc/09/49/27/385094927.db2.gz IBTHWVCOEZCHDR-YUMQZZPRSA-N 0 0 247.701 0.978 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2conc2C)C1 ZINC000402667862 385097662 /nfs/dbraw/zinc/09/76/62/385097662.db2.gz TXUAGMKKSGPSGY-IUCAKERBSA-N 0 0 240.259 0.205 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2nnc(C)c(C)n2)C1 ZINC000310510021 385098860 /nfs/dbraw/zinc/09/88/60/385098860.db2.gz LKKUZSSOKFHJBW-NXEZZACHSA-N 0 0 238.291 0.074 10 0 BCAERN Cc1nc(N)nc(N[C@H]2CCO[C@@H]2C)n1 ZINC000308785191 385102329 /nfs/dbraw/zinc/10/23/29/385102329.db2.gz ATCXLKVTKRAJFC-VDTYLAMSSA-N 0 0 209.253 0.352 10 0 BCAERN COC(=O)c1ccc2c(c1)OC[C@H](CO)O2 ZINC000062721958 385185462 /nfs/dbraw/zinc/18/54/62/385185462.db2.gz TZDQZGZDSIQMCI-QMMMGPOBSA-N 0 0 224.212 0.605 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccncc1F ZINC000288496632 385160074 /nfs/dbraw/zinc/16/00/74/385160074.db2.gz DLRMJBCPSYTCJA-UHFFFAOYSA-N 0 0 219.241 0.439 10 0 BCAERN CCc1cnc(CN2CCO[C@H](CO)C2)o1 ZINC000530939664 385177185 /nfs/dbraw/zinc/17/71/85/385177185.db2.gz TUSIRENDFDUGBP-JTQLQIEISA-N 0 0 226.276 0.430 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@@H]2CC=CCC2)C1 ZINC000190154596 385217007 /nfs/dbraw/zinc/21/70/07/385217007.db2.gz MBKAVRJSILWEBE-SNVBAGLBSA-N 0 0 237.303 0.625 10 0 BCAERN O=C([O-])[C@H]1C[C@H](Cc2cscn2)C[NH2+]1 ZINC000199482629 385225464 /nfs/dbraw/zinc/22/54/64/385225464.db2.gz UDEHZRASWYDPBH-POYBYMJQSA-N 0 0 212.274 0.748 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000110354234 385229482 /nfs/dbraw/zinc/22/94/82/385229482.db2.gz PPIBWJQLOYYAOC-QMMMGPOBSA-N 0 0 238.312 0.809 10 0 BCAERN O=C1NCCC[C@@H]1[NH2+]CC1=CCCOC1 ZINC000308863870 385231370 /nfs/dbraw/zinc/23/13/70/385231370.db2.gz DARNBUDYAOEVQS-JTQLQIEISA-N 0 0 210.277 0.201 10 0 BCAERN C=CC(=O)N(CCCC)[C@H]1CCS(=O)(=O)C1 ZINC000005614921 385233289 /nfs/dbraw/zinc/23/32/89/385233289.db2.gz JXSMJWWTAJFSKU-JTQLQIEISA-N 0 0 245.344 0.988 10 0 BCAERN CCc1nnc(CN(C)C[C@H]2CCOC2)n1C ZINC000178366355 385239424 /nfs/dbraw/zinc/23/94/24/385239424.db2.gz VJZMMHWUFWHACO-SNVBAGLBSA-N 0 0 238.335 0.846 10 0 BCAERN COC(=O)[C@@H]1CCC[C@H](C(=O)OC)[C@H]1O ZINC000247852253 385239801 /nfs/dbraw/zinc/23/98/01/385239801.db2.gz RYFNDYHIFMQLDW-JIGDXULJSA-N 0 0 216.233 0.110 10 0 BCAERN CO[C@@H](C)CN(C)C(=O)[C@]1(OC)CCOC1 ZINC000343948741 385240852 /nfs/dbraw/zinc/24/08/52/385240852.db2.gz KCFYVRNOXWHVLG-ONGXEEELSA-N 0 0 231.292 0.285 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCC1CCC1)C(C)C ZINC000178398768 385244403 /nfs/dbraw/zinc/24/44/03/385244403.db2.gz NTWJLWICBHFTRL-SNVBAGLBSA-N 0 0 241.335 0.856 10 0 BCAERN c1nc2n(n1)C[C@H](Nc1ncccn1)CC2 ZINC000108947979 385246163 /nfs/dbraw/zinc/24/61/63/385246163.db2.gz UMPCWLWFIYXQLA-MRVPVSSYSA-N 0 0 216.248 0.495 10 0 BCAERN Cc1cncc(CN2CCOC[C@H]2C(N)=O)c1 ZINC000189985560 385203143 /nfs/dbraw/zinc/20/31/43/385203143.db2.gz OPFOXHTVLLWWEB-NSHDSACASA-N 0 0 235.287 0.076 10 0 BCAERN CC(=O)NC1CN(C[C@H](O)c2ccccc2)C1 ZINC000191728535 385317815 /nfs/dbraw/zinc/31/78/15/385317815.db2.gz RDCMDWOPARSORV-ZDUSSCGKSA-N 0 0 234.299 0.540 10 0 BCAERN CSCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177548870 385258675 /nfs/dbraw/zinc/25/86/75/385258675.db2.gz XCNDDJLJVDULNC-QMMMGPOBSA-N 0 0 240.332 0.982 10 0 BCAERN O=C1N[C@](CO)(Cc2ccccc2)CO1 ZINC000238698599 385259777 /nfs/dbraw/zinc/25/97/77/385259777.db2.gz FZRGBQHHOFSILY-NSHDSACASA-N 0 0 207.229 0.700 10 0 BCAERN O=C(Nc1cccc(CO)c1)[C@@H]1CNC(=O)C1 ZINC000110840687 385262264 /nfs/dbraw/zinc/26/22/64/385262264.db2.gz IGGJETJKLGPRBX-VIFPVBQESA-N 0 0 234.255 0.254 10 0 BCAERN CO[C@@H](C)C(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000177681437 385271565 /nfs/dbraw/zinc/27/15/65/385271565.db2.gz SXEMKQFTKYJECH-IONNQARKSA-N 0 0 238.291 0.573 10 0 BCAERN COC(=O)c1cc(C=O)cc(OC)c1O ZINC000034369932 385279662 /nfs/dbraw/zinc/27/96/62/385279662.db2.gz LZNGLQUPWUNVRH-UHFFFAOYSA-N 0 0 210.185 1.000 10 0 BCAERN COC(=O)c1cc(N)ccc1OC(C)=O ZINC000034330479 385280144 /nfs/dbraw/zinc/28/01/44/385280144.db2.gz DYFBMSXWGMOJAN-UHFFFAOYSA-N 0 0 209.201 0.981 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CO ZINC000034568882 385284096 /nfs/dbraw/zinc/28/40/96/385284096.db2.gz LQZNGCKFWOIZCE-NKWVEPMBSA-N 0 0 205.254 0.253 10 0 BCAERN Cn1ncnc1CN1CCO[C@@H]2CCCC[C@@H]21 ZINC000157799823 385284328 /nfs/dbraw/zinc/28/43/28/385284328.db2.gz SHMDGKPATHUCGC-WDEREUQCSA-N 0 0 236.319 0.959 10 0 BCAERN CC1(C)O[C@H]2[C@@H](O[C@H]([C@@H]3CS3)[C@H]2O)O1 ZINC000256015069 385288648 /nfs/dbraw/zinc/28/86/48/385288648.db2.gz ZBWORIXQRDHVRT-WCMLQCRESA-N 0 0 218.274 0.339 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H]1CC(=O)OC ZINC000178761340 385323763 /nfs/dbraw/zinc/32/37/63/385323763.db2.gz ATNZAUGJHNPJHB-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN CCOc1cc(NCC(F)(F)CN)ncn1 ZINC000164926085 385330122 /nfs/dbraw/zinc/33/01/22/385330122.db2.gz MMUIGLGBGXKAAY-UHFFFAOYSA-N 0 0 232.234 0.881 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCCOCCO)O1 ZINC000180367820 385388948 /nfs/dbraw/zinc/38/89/48/385388948.db2.gz FMMYNMDVSLCONG-ZJUUUORDSA-N 0 0 231.292 0.069 10 0 BCAERN C[NH+](C)[C@@H]1CCN(C(=O)CCc2ccncn2)C1 ZINC000192345897 385352372 /nfs/dbraw/zinc/35/23/72/385352372.db2.gz GEINWTACDMAPNR-GFCCVEGCSA-N 0 0 248.330 0.572 10 0 BCAERN CN1CCNC[C@H]1S(=O)(=O)c1ccccc1 ZINC000259361665 385360066 /nfs/dbraw/zinc/36/00/66/385360066.db2.gz ZQLNJVXMERDDMO-LLVKDONJSA-N 0 0 240.328 0.321 10 0 BCAERN C[C@@H]1CCO[C@H]1C(=O)NCC(C)(C)O ZINC000154878322 385362066 /nfs/dbraw/zinc/36/20/66/385362066.db2.gz YKTFATOPVJHGHJ-HTQZYQBOSA-N 0 0 201.266 0.299 10 0 BCAERN COC(=O)[C@@H]1CCCCN1Cc1cnn(C)n1 ZINC000289524465 385365005 /nfs/dbraw/zinc/36/50/05/385365005.db2.gz BIGODDYMBWRENW-JTQLQIEISA-N 0 0 238.291 0.343 10 0 BCAERN O=C(/C=C/c1ccccc1)N1CCO[C@@H](CO)C1 ZINC000168361504 385365004 /nfs/dbraw/zinc/36/50/04/385365004.db2.gz CWORETWPLPNWED-KTRBRXNASA-N 0 0 247.294 0.920 10 0 BCAERN Cc1ccc(CC(=O)N2CCO[C@@H](CO)C2)cc1 ZINC000168386112 385367036 /nfs/dbraw/zinc/36/70/36/385367036.db2.gz CREOJKIBNCLLTF-CYBMUJFWSA-N 0 0 249.310 0.757 10 0 BCAERN CC(C)n1nnnc1CNc1ccn(C)n1 ZINC000179899234 385383586 /nfs/dbraw/zinc/38/35/86/385383586.db2.gz SSVCRLYYWSWDQD-UHFFFAOYSA-N 0 0 221.268 0.600 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2ccncn2)c1 ZINC000194193032 385425915 /nfs/dbraw/zinc/42/59/15/385425915.db2.gz BTKZQQHOCNXLOS-UHFFFAOYSA-N 0 0 246.274 0.803 10 0 BCAERN CCN(CC)C(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240746 385425993 /nfs/dbraw/zinc/42/59/93/385425993.db2.gz NERJHIFKCLAAIS-QMMMGPOBSA-N 0 0 222.292 0.778 10 0 BCAERN CC(C)[C@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110368015 385413169 /nfs/dbraw/zinc/41/31/69/385413169.db2.gz NCIQEATYGMTQKN-DTWKUNHWSA-N 0 0 212.293 0.625 10 0 BCAERN COC[C@@H](C)C(=O)NOCc1cccnc1 ZINC000155814491 385414367 /nfs/dbraw/zinc/41/43/67/385414367.db2.gz KDNYQOSVJJJTBM-SECBINFHSA-N 0 0 224.260 0.912 10 0 BCAERN CS(=O)(=O)Cc1nc(Br)no1 ZINC000156575428 385458519 /nfs/dbraw/zinc/45/85/19/385458519.db2.gz CAQWODDNYVMSGO-UHFFFAOYSA-N 0 0 241.066 0.377 10 0 BCAERN O=C([O-])C[NH2+][C@@H]1COc2cc(O)ccc21 ZINC000036722950 385466155 /nfs/dbraw/zinc/46/61/55/385466155.db2.gz MBFHOXKCAHWSCV-MRVPVSSYSA-N 0 0 209.201 0.500 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)C1=NN(C)C(=O)CC1 ZINC000171060920 385466339 /nfs/dbraw/zinc/46/63/39/385466339.db2.gz AFIGSFXNIBOZJY-SVRRBLITSA-N 0 0 209.249 0.119 10 0 BCAERN [NH3+]C[C@@H]1CC[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000257638187 385483942 /nfs/dbraw/zinc/48/39/42/385483942.db2.gz AKCLGTXNEITKCR-RITPCOANSA-N 0 0 210.199 0.792 10 0 BCAERN COc1c(CN2CCO[C@H](C)C2)c(C)nn1C ZINC000179865483 385496318 /nfs/dbraw/zinc/49/63/18/385496318.db2.gz WEYRHZUGXPRYNA-SECBINFHSA-N 0 0 239.319 0.958 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)o1 ZINC000282080289 385496850 /nfs/dbraw/zinc/49/68/50/385496850.db2.gz LLJFNNJRILTQQU-DTWKUNHWSA-N 0 0 236.271 0.985 10 0 BCAERN COC[C@H](C)C(=O)NCCC[S@@](C)=O ZINC000110855826 385496935 /nfs/dbraw/zinc/49/69/35/385496935.db2.gz XTABGEIWWRMRLZ-RTHLEPHNSA-N 0 0 221.322 0.154 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H](C)C(C)C)C1 ZINC000309250080 385500321 /nfs/dbraw/zinc/50/03/21/385500321.db2.gz DPBMWECVTCDMHX-OUAUKWLOSA-N 0 0 229.320 0.887 10 0 BCAERN CC[C@@H](NCCn1cc(C)cn1)C(=O)OC ZINC000171632913 385502107 /nfs/dbraw/zinc/50/21/07/385502107.db2.gz AWSBWPXBQIXRNN-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CC[C@H](NCCn1cc(C)cn1)C(=O)OC ZINC000171632910 385502288 /nfs/dbraw/zinc/50/22/88/385502288.db2.gz AWSBWPXBQIXRNN-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)co1 ZINC000282147316 385510420 /nfs/dbraw/zinc/51/04/20/385510420.db2.gz PHNHZMVINNSINE-WCBMZHEXSA-N 0 0 236.271 0.985 10 0 BCAERN CC[C@@H](NC(=O)[C@@H](C)SC)C(N)=O ZINC000291431550 385511013 /nfs/dbraw/zinc/51/10/13/385511013.db2.gz AJVOQNFAMAAQDT-PHDIDXHHSA-N 0 0 204.295 0.118 10 0 BCAERN CCCCC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000309290900 385514331 /nfs/dbraw/zinc/51/43/31/385514331.db2.gz JRDIZLHKKFYLDB-NSHDSACASA-N 0 0 228.292 0.015 10 0 BCAERN Nc1cc([C@H]2CCCS2(=O)=O)[nH]n1 ZINC000258109690 385538873 /nfs/dbraw/zinc/53/88/73/385538873.db2.gz OPBZREFRHZXAJA-ZCFIWIBFSA-N 0 0 201.251 0.242 10 0 BCAERN CC(C)(C(=O)[O-])[C@H]([NH3+])[C@H]1CCCOC1 ZINC000258174097 385547409 /nfs/dbraw/zinc/54/74/09/385547409.db2.gz UMYUVUNHQZBKQR-JGVFFNPUSA-N 0 0 201.266 0.851 10 0 BCAERN Cc1cnc([C@H](C)NCCNS(C)(=O)=O)o1 ZINC000309394711 385560990 /nfs/dbraw/zinc/56/09/90/385560990.db2.gz GIXKCPGOZVFGMI-QMMMGPOBSA-N 0 0 247.320 0.183 10 0 BCAERN CC[C@H](Nc1nc([C@H](C)OC)ns1)C(N)=O ZINC000309468912 385599436 /nfs/dbraw/zinc/59/94/36/385599436.db2.gz QCTQUTVRUFOQDO-WDSKDSINSA-N 0 0 244.320 0.921 10 0 BCAERN Cn1c2oc(C=O)c(Cl)c2c(=O)n(C)c1=O ZINC000204959125 385644633 /nfs/dbraw/zinc/64/46/33/385644633.db2.gz GIXJJBFYIQDRHW-UHFFFAOYSA-N 0 0 242.618 0.296 10 0 BCAERN CC(C)(C)[C@@H](O)Cn1ncsc1=O ZINC000306968453 385644899 /nfs/dbraw/zinc/64/48/99/385644899.db2.gz QWSFFQAGPYQFRQ-LURJTMIESA-N 0 0 202.279 0.712 10 0 BCAERN COc1c(CNc2ncnn2C)c(C)nn1C ZINC000182217147 385645167 /nfs/dbraw/zinc/64/51/67/385645167.db2.gz PPXQJAXIQYVZSH-UHFFFAOYSA-N 0 0 236.279 0.478 10 0 BCAERN Cn1nnc2c1nc(N)nc2N1CCCCC1 ZINC000253562672 385681138 /nfs/dbraw/zinc/68/11/38/385681138.db2.gz DNVXZLXRYZKGCA-UHFFFAOYSA-N 0 0 233.279 0.331 10 0 BCAERN Cc1cc(C=O)cnc1NS(C)(=O)=O ZINC000211612226 385687083 /nfs/dbraw/zinc/68/70/83/385687083.db2.gz MXEVITFUPVNRGX-UHFFFAOYSA-N 0 0 214.246 0.574 10 0 BCAERN CCO[C@H]1CCC[C@H](NC(C)=O)[C@@H]1O ZINC000211772351 385693884 /nfs/dbraw/zinc/69/38/84/385693884.db2.gz FMEDLLUIWSQVGW-GUBZILKMSA-N 0 0 201.266 0.441 10 0 BCAERN CC(=O)N1CCO[C@H](c2cncnc2)CC1 ZINC000616594228 385704287 /nfs/dbraw/zinc/70/42/87/385704287.db2.gz OQOILFHVMSYSRT-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CC[C@H](Nc1nn2cc(C)nc2s1)C(N)=O ZINC000292444899 385742994 /nfs/dbraw/zinc/74/29/94/385742994.db2.gz WFMHTNHFOOBHJE-LURJTMIESA-N 0 0 239.304 0.775 10 0 BCAERN CCN1c2ccccc2O[C@@H](C(=O)OC)C1=O ZINC000257352369 385766280 /nfs/dbraw/zinc/76/62/80/385766280.db2.gz KVFOSYKBQPAKHO-SNVBAGLBSA-N 0 0 235.239 0.974 10 0 BCAERN C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000006030494 385727131 /nfs/dbraw/zinc/72/71/31/385727131.db2.gz CNXWPOWVDIUTPS-PSASIEDQSA-N 0 0 218.256 0.232 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCCSC2)CCOC1 ZINC000334453472 385799674 /nfs/dbraw/zinc/79/96/74/385799674.db2.gz LZYWDHAVZFTFTJ-MWLCHTKSSA-N 0 0 245.344 0.804 10 0 BCAERN CCN1CCOCC[C@H]1S(C)(=O)=O ZINC000616598287 385856869 /nfs/dbraw/zinc/85/68/69/385856869.db2.gz OGRBKGIPPJQUSG-MRVPVSSYSA-N 0 0 207.295 0.099 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccccc2N)C1 ZINC000616635902 385818456 /nfs/dbraw/zinc/81/84/56/385818456.db2.gz XYTBXEOOVVMRRJ-LBPRGKRZSA-N 0 0 219.288 0.762 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@]1(C)CCOC1 ZINC000337789537 385789312 /nfs/dbraw/zinc/78/93/12/385789312.db2.gz SIWMZVWUBZKWGT-HOTUBEGUSA-N 0 0 240.303 0.196 10 0 BCAERN CCN(CC)C(=O)N[C@@H]1CCCNC1=O ZINC000122083353 385886769 /nfs/dbraw/zinc/88/67/69/385886769.db2.gz XRZLLARPCDDMOP-MRVPVSSYSA-N 0 0 213.281 0.316 10 0 BCAERN C[C@@H]1CC[C@H](NC(=S)NN)CS1 ZINC000575533673 385891676 /nfs/dbraw/zinc/89/16/76/385891676.db2.gz CZGRQSNLOKAPPA-RITPCOANSA-N 0 0 205.352 0.608 10 0 BCAERN C[C@H]1CC[C@]2(CS1)NCCNC2=O ZINC000575533732 385891850 /nfs/dbraw/zinc/89/18/50/385891850.db2.gz FHTNDULUZCPOLQ-IONNQARKSA-N 0 0 200.307 0.360 10 0 BCAERN O=S1(=O)CCN1Cc1csc(Cl)n1 ZINC000307095520 385904625 /nfs/dbraw/zinc/90/46/25/385904625.db2.gz GIEUPKXDZLADJK-UHFFFAOYSA-N 0 0 238.721 0.942 10 0 BCAERN OCCN1CCOC[C@H]1c1ccccn1 ZINC000616640605 385864705 /nfs/dbraw/zinc/86/47/05/385864705.db2.gz IYSGWISVFYOERL-NSHDSACASA-N 0 0 208.261 0.447 10 0 BCAERN CO[C@H]1C[C@@H](CN(C)Cc2ccon2)[N@H+](C)C1 ZINC000284497748 385872931 /nfs/dbraw/zinc/87/29/31/385872931.db2.gz ALAYIJWDPUKVRJ-RYUDHWBXSA-N 0 0 239.319 0.826 10 0 BCAERN COc1ncc([C@@]2(O)CCC[NH2+]C2)s1 ZINC000307128207 385928166 /nfs/dbraw/zinc/92/81/66/385928166.db2.gz CYOPWTXRSAGZSA-SECBINFHSA-N 0 0 214.290 0.723 10 0 BCAERN CC[C@H](NC(=O)c1cncc(Cl)n1)C(N)=O ZINC000291733161 385931185 /nfs/dbraw/zinc/93/11/85/385931185.db2.gz RSCYAASIBUQYBS-YFKPBYRVSA-N 0 0 242.666 0.124 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@H]1CC[C@H]1O ZINC000575541445 385948239 /nfs/dbraw/zinc/94/82/39/385948239.db2.gz CNYQSCJMEVECBX-UHNVWZDZSA-N 0 0 201.251 0.136 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2ccnc(Cl)n2)C1 ZINC000051849383 385955581 /nfs/dbraw/zinc/95/55/81/385955581.db2.gz HUSNPAJPEBWQPP-ZCFIWIBFSA-N 0 0 247.707 0.729 10 0 BCAERN O=C(N[C@H]1CCOC1)N1CCCC(=O)C1 ZINC000133940586 385965655 /nfs/dbraw/zinc/96/56/55/385965655.db2.gz DDKRIZPXHVJAKS-QMMMGPOBSA-N 0 0 212.249 0.150 10 0 BCAERN CCCN(CC(C)C)C(=O)[C@@H]1COCCN1 ZINC000309306308 386004705 /nfs/dbraw/zinc/00/47/05/386004705.db2.gz ZKCMSVQVVDAEIC-NSHDSACASA-N 0 0 228.336 0.869 10 0 BCAERN C[C@H]1CSC[C@H]1N1CN[C@@H](C)C1=O ZINC000306848997 386023213 /nfs/dbraw/zinc/02/32/13/386023213.db2.gz MIVKJCYAJMEAGP-BIIVOSGPSA-N 0 0 200.307 0.516 10 0 BCAERN CN[C@@H](C(N)=O)c1c(F)cccc1F ZINC000037869872 386104809 /nfs/dbraw/zinc/10/48/09/386104809.db2.gz LBVJCUMNPIOPCR-MRVPVSSYSA-N 0 0 200.188 0.711 10 0 BCAERN CN[C@H](C(N)=O)c1c(F)cccc1F ZINC000037869871 386106130 /nfs/dbraw/zinc/10/61/30/386106130.db2.gz LBVJCUMNPIOPCR-QMMMGPOBSA-N 0 0 200.188 0.711 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1nccc(CO)n1 ZINC000336773535 386107906 /nfs/dbraw/zinc/10/79/06/386107906.db2.gz YWBGENABQIFENQ-IONNQARKSA-N 0 0 209.249 0.558 10 0 BCAERN C[C@H]1COC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000575569598 386118637 /nfs/dbraw/zinc/11/86/37/386118637.db2.gz LYMWAPTWQJSOMA-CRCLSJGQSA-N 0 0 201.251 0.480 10 0 BCAERN COC[C@H](CCO)NC(=O)[C@H]1CCC[C@@H]1C ZINC000230174953 134486070 /nfs/dbraw/zinc/48/60/70/134486070.db2.gz NQVLCOFKZDZPLY-DCAQKATOSA-N 0 0 229.320 0.936 10 0 BCAERN C1=C[C@@H](C2OCCO2)[C@@H](C2OCCO2)S1 ZINC000222898421 386069206 /nfs/dbraw/zinc/06/92/06/386069206.db2.gz LGCASADUXFIQLF-SFYZADRCSA-N 0 0 230.285 0.978 10 0 BCAERN COc1cc(N)c(OC[C@H](O)CO)c(OC)c1 ZINC000222942594 386069642 /nfs/dbraw/zinc/06/96/42/386069642.db2.gz DEIUGOPSKRPWJM-SSDOTTSWSA-N 0 0 243.259 0.018 10 0 BCAERN C[C@H]1C(=O)NN[C@]12CCCSCC2 ZINC000575567193 386087280 /nfs/dbraw/zinc/08/72/80/386087280.db2.gz OAKHHDPLRPBLOI-CBAPKCEASA-N 0 0 200.307 0.913 10 0 BCAERN C[C@@H]1C(=O)NN[C@H]1[C@@H]1CCCSC1 ZINC000575567345 386090868 /nfs/dbraw/zinc/09/08/68/386090868.db2.gz RPJKUQGORQQNRZ-XLPZGREQSA-N 0 0 200.307 0.769 10 0 BCAERN Nc1ccn(C(=O)c2ccccc2)c(=O)n1 ZINC000054962365 386147305 /nfs/dbraw/zinc/14/73/05/386147305.db2.gz ZTRXFCGYDLPIDD-UHFFFAOYSA-N 0 0 215.212 0.514 10 0 BCAERN CC[C@H](C(N)=S)N1C[C@@H](C)CS1(=O)=O ZINC000224948697 386158027 /nfs/dbraw/zinc/15/80/27/386158027.db2.gz FEWBYRKBRDGUAY-RNFRBKRXSA-N 0 0 236.362 0.333 10 0 BCAERN CCO[C@@H]1C[C@H]1C(=O)N1CC[C@H](CCO)C1 ZINC000340266393 386162428 /nfs/dbraw/zinc/16/24/28/386162428.db2.gz ZWGUTSOBFYCDOZ-GMTAPVOTSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1ncoc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393460417 386139587 /nfs/dbraw/zinc/13/95/87/386139587.db2.gz WRJGEDGXPZSBFK-XPUUQOCRSA-N 0 0 237.259 0.380 10 0 BCAERN OC[C@H]1CN(CCOC2CCC2)CCO1 ZINC000347058750 386210503 /nfs/dbraw/zinc/21/05/03/386210503.db2.gz QNEKTXBLQFJYAV-LLVKDONJSA-N 0 0 215.293 0.249 10 0 BCAERN C[C@H](NC(=O)C(C)(C)O)[C@H]1CCCO1 ZINC000188179552 386287410 /nfs/dbraw/zinc/28/74/10/386287410.db2.gz DGPDBDKOTJJJDA-JGVFFNPUSA-N 0 0 201.266 0.441 10 0 BCAERN O=C(c1ccoc1Cl)N1CCO[C@@H](CO)C1 ZINC000236514199 386277700 /nfs/dbraw/zinc/27/77/00/386277700.db2.gz GZGNGNYEKVWNKJ-SSDOTTSWSA-N 0 0 245.662 0.766 10 0 BCAERN COC(=O)CCCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000164736063 386280099 /nfs/dbraw/zinc/28/00/99/386280099.db2.gz GEOSJQALNMCOPE-AOOOYVTPSA-N 0 0 243.303 0.966 10 0 BCAERN COC(=O)c1cccnc1[S@@](C)(=N)=O ZINC000521399672 386437172 /nfs/dbraw/zinc/43/71/72/386437172.db2.gz DWRBHLYEUHJCMZ-AWEZNQCLSA-N 0 0 214.246 0.904 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)[nH]n1 ZINC000266333209 386426504 /nfs/dbraw/zinc/42/65/04/386426504.db2.gz VTIIGUZEZQTLIR-PSASIEDQSA-N 0 0 223.276 0.609 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ccc(=O)[nH]c1 ZINC000399167208 386429537 /nfs/dbraw/zinc/42/95/37/386429537.db2.gz FLMNZZUGYSJUFA-WPRPVWTQSA-N 0 0 236.271 0.773 10 0 BCAERN COC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)OC ZINC000299754682 386486999 /nfs/dbraw/zinc/48/69/99/386486999.db2.gz HGUPYDNRFPCLSC-ULAWRXDQSA-N 0 0 214.217 0.126 10 0 BCAERN CCCCS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399320895 386499846 /nfs/dbraw/zinc/49/98/46/386499846.db2.gz IKQLXAKWTDJIKD-VHSXEESVSA-N 0 0 235.349 0.962 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@@H]1CCC[C@H](O)C1 ZINC000647972021 386515935 /nfs/dbraw/zinc/51/59/35/386515935.db2.gz GJNYFFFGJGVOHP-ZJUUUORDSA-N 0 0 224.308 0.788 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@H]1CCC[C@@H](O)C1 ZINC000647972020 386515992 /nfs/dbraw/zinc/51/59/92/386515992.db2.gz GJNYFFFGJGVOHP-VHSXEESVSA-N 0 0 224.308 0.788 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000399218921 386457150 /nfs/dbraw/zinc/45/71/50/386457150.db2.gz IHYHQESVSIXTCS-RKDXNWHRSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCCCNC1=O ZINC000391594026 386461008 /nfs/dbraw/zinc/46/10/08/386461008.db2.gz ADHVYLRXXZLBSG-MRVPVSSYSA-N 0 0 214.265 0.790 10 0 BCAERN CC[C@H](NC(=O)C[C@@H]1C=CCC1)C(N)=O ZINC000291810902 386585746 /nfs/dbraw/zinc/58/57/46/386585746.db2.gz XXWJRHFRWCNXBS-BDAKNGLRSA-N 0 0 210.277 0.723 10 0 BCAERN O=S1(=O)CC[C@@](O)(c2ccoc2)C1 ZINC000068978971 386546156 /nfs/dbraw/zinc/54/61/56/386546156.db2.gz YMPJEKFUKSIWJR-QMMMGPOBSA-N 0 0 202.231 0.286 10 0 BCAERN COC[C@@H](O)CN(C)c1nccc(C)n1 ZINC000061859781 386549001 /nfs/dbraw/zinc/54/90/01/386549001.db2.gz GTGCAOHHUJPRCC-VIFPVBQESA-N 0 0 211.265 0.229 10 0 BCAERN COC(=O)Cc1c(N)cc([N+](=O)[O-])cc1OC ZINC000575638974 386559141 /nfs/dbraw/zinc/55/91/41/386559141.db2.gz GGSCAJDBQDWDDI-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN Cc1ccncc1NS(=O)(=O)N(C)C ZINC000288557915 386566187 /nfs/dbraw/zinc/56/61/87/386566187.db2.gz JPUPQUZGHJFDOB-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN Cc1c(=S)[nH]cnc1-c1cnnn1C ZINC000300968273 386636704 /nfs/dbraw/zinc/63/67/04/386636704.db2.gz QJBYIBABHVCNRA-UHFFFAOYSA-N 0 0 207.262 0.869 10 0 BCAERN COC(=O)[C@@H]1CC[C@@H](C(=O)N2CCCC2)O1 ZINC000188396062 134508527 /nfs/dbraw/zinc/50/85/27/134508527.db2.gz PQZMJMKLVWBDHA-IUCAKERBSA-N 0 0 227.260 0.329 10 0 BCAERN C[C@@H]1CSC[C@]12NC(=S)NC2=O ZINC000307469054 386677982 /nfs/dbraw/zinc/67/79/82/386677982.db2.gz NVBAARZOQQJTEP-FBCQKBJTSA-N 0 0 202.304 0.524 10 0 BCAERN CC[C@H]1CCN1CCCS(C)(=O)=O ZINC000336648268 386680786 /nfs/dbraw/zinc/68/07/86/386680786.db2.gz FSMTVOKCFHXRFO-VIFPVBQESA-N 0 0 205.323 0.905 10 0 BCAERN Cc1nn(C)cc1C(=O)[C@H]1CSCCN1 ZINC000307496844 386690291 /nfs/dbraw/zinc/69/02/91/386690291.db2.gz JJZONDMJIDFRAB-SECBINFHSA-N 0 0 225.317 0.616 10 0 BCAERN C[C@@H]1NCN([C@H]2CCS[C@H]2C)C1=O ZINC000307583659 386739188 /nfs/dbraw/zinc/73/91/88/386739188.db2.gz ZKKSURRTVAOVNW-FXQIFTODSA-N 0 0 200.307 0.658 10 0 BCAERN O=C([O-])c1ccc(C[C@@H]2C[NH2+]CCN2)cc1 ZINC000067173248 386715813 /nfs/dbraw/zinc/71/58/13/386715813.db2.gz PDGATAHNVKIWIX-LLVKDONJSA-N 0 0 220.272 0.489 10 0 BCAERN O=c1c(NCC2(CO)CC2)nccn1C1CC1 ZINC000122472724 386755552 /nfs/dbraw/zinc/75/55/52/386755552.db2.gz RMLBHPNVKRBOEY-UHFFFAOYSA-N 0 0 235.287 0.763 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2cocn2)C1 ZINC000616617528 386818385 /nfs/dbraw/zinc/81/83/85/386818385.db2.gz HCFDYKCEFWZAQI-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN C[C@H](NCC(C)(C)O)c1csnn1 ZINC000398351845 386814364 /nfs/dbraw/zinc/81/43/64/386814364.db2.gz XUQRQNYEWXJJQN-LURJTMIESA-N 0 0 201.295 0.960 10 0 BCAERN O[C@@H](c1ccns1)[C@@H]1COCCN1 ZINC000575453711 386838907 /nfs/dbraw/zinc/83/89/07/386838907.db2.gz KAUJDNKKXHFTGQ-POYBYMJQSA-N 0 0 200.263 0.165 10 0 BCAERN CC(C)n1nnnc1C[NH2+][C@](C)(CO)C(C)C ZINC000352880844 386850825 /nfs/dbraw/zinc/85/08/25/386850825.db2.gz INFNRAVCZKTASW-LLVKDONJSA-N 0 0 241.339 0.751 10 0 BCAERN COC(=O)[C@H](C)N1C[C@@H](C)C[C@H](O)C1 ZINC000307652825 533200396 /nfs/dbraw/zinc/20/03/96/533200396.db2.gz TYVBIYSIYXTGBX-CIUDSAMLSA-N 0 0 201.266 0.251 10 0 BCAERN COC(=O)COc1n[nH]c(C)c1Cl ZINC000575423345 387038326 /nfs/dbraw/zinc/03/83/26/387038326.db2.gz MIAJWRZKEBVOEH-UHFFFAOYSA-N 0 0 204.613 0.923 10 0 BCAERN COC(=O)[C@]1(N)COc2ccccc2C1 ZINC000260607895 387042383 /nfs/dbraw/zinc/04/23/83/387042383.db2.gz XAZVHOAGAUPUMS-LLVKDONJSA-N 0 0 207.229 0.492 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1COC[C@H]1O ZINC000575463429 387043239 /nfs/dbraw/zinc/04/32/39/387043239.db2.gz BWOWLIASHZUIHY-RFZPGFLSSA-N 0 0 248.080 0.052 10 0 BCAERN Cn1cc(-c2nc(N)nc(Cl)n2)cn1 ZINC000137367383 387045167 /nfs/dbraw/zinc/04/51/67/387045167.db2.gz JOXXJFHLWWYKQW-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN COC(=O)C1C[C@@]2(CCC(=O)N2)CCC1=O ZINC000100074597 387019553 /nfs/dbraw/zinc/01/95/53/387019553.db2.gz IVNUMTFRXRQOBV-NSHDSACASA-N 0 0 225.244 0.804 10 0 BCAERN Ic1ccc2nncn2n1 ZINC000575455554 387026842 /nfs/dbraw/zinc/02/68/42/387026842.db2.gz KRMSBPMVQGNYLH-UHFFFAOYSA-N 0 0 246.011 0.729 10 0 BCAERN COC(=O)CNC1=NC(C)(C)CS1 ZINC000035294880 387071755 /nfs/dbraw/zinc/07/17/55/387071755.db2.gz GBKFHOUCOCYEGK-UHFFFAOYSA-N 0 0 202.279 0.630 10 0 BCAERN C[C@H]1COCCN1C(=O)C1CCC(O)CC1 ZINC000334990800 387080114 /nfs/dbraw/zinc/08/01/14/387080114.db2.gz YGGFONWAERNUII-WHXUTIOJSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CC[C@@H](C)N(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000228235366 387083875 /nfs/dbraw/zinc/08/38/75/387083875.db2.gz FLLWPMNVQGJVTR-BBBLOLIVSA-N 0 0 224.304 0.770 10 0 BCAERN CN1CCOC[C@H]1c1nc(Cl)n[nH]1 ZINC000575468887 387094572 /nfs/dbraw/zinc/09/45/72/387094572.db2.gz APNQEFWZHVIMQV-YFKPBYRVSA-N 0 0 202.645 0.461 10 0 BCAERN Cc1ncoc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393460408 259704376 /nfs/dbraw/zinc/70/43/76/259704376.db2.gz WRJGEDGXPZSBFK-HTRCEHHLSA-N 0 0 237.259 0.380 10 0 BCAERN CN1C(=S)N=NC1N1CC[C@@H](F)C1 ZINC000575470833 387103435 /nfs/dbraw/zinc/10/34/35/387103435.db2.gz CJUUDPFMLZMETI-RXMQYKEDSA-N 0 0 202.258 0.652 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@]2(CCOC2)C1 ZINC000186696594 387121489 /nfs/dbraw/zinc/12/14/89/387121489.db2.gz DSBMRBXECSOKHF-CMPLNLGQSA-N 0 0 243.303 0.287 10 0 BCAERN OC[C@@H](O)CSCCO[C@H]1CCCCO1 ZINC000193422293 387148826 /nfs/dbraw/zinc/14/88/26/387148826.db2.gz XEPAPIIVSDXJGM-ZJUUUORDSA-N 0 0 236.333 0.616 10 0 BCAERN O=S1(=O)CCNC[C@H]1c1ccccc1 ZINC000071518261 387152337 /nfs/dbraw/zinc/15/23/37/387152337.db2.gz MSFDPQTZIJADOX-JTQLQIEISA-N 0 0 211.286 0.746 10 0 BCAERN C[C@@H]1CN[C@@H](c2cccc(F)c2)C(=O)N1 ZINC000108319554 387153520 /nfs/dbraw/zinc/15/35/20/387153520.db2.gz VLMFSFCOASKLLN-XCBNKYQSSA-N 0 0 208.236 0.975 10 0 BCAERN CCN(CC)[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000107190033 387154002 /nfs/dbraw/zinc/15/40/02/387154002.db2.gz KJXLYHDXKHEUBR-RKDXNWHRSA-N 0 0 200.282 0.391 10 0 BCAERN CC(C)(C)OC(=O)N1CCC(=O)[C@H](N)C1 ZINC000082371114 387154241 /nfs/dbraw/zinc/15/42/41/387154241.db2.gz CWPKANIQLBZAMM-SSDOTTSWSA-N 0 0 214.265 0.524 10 0 BCAERN CCN(CC)[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000107190027 387154524 /nfs/dbraw/zinc/15/45/24/387154524.db2.gz KJXLYHDXKHEUBR-DTWKUNHWSA-N 0 0 200.282 0.391 10 0 BCAERN COC(=O)Cc1c[nH]n(-c2ccccc2)c1=O ZINC000261216058 387159013 /nfs/dbraw/zinc/15/90/13/387159013.db2.gz KMWUEPIKHFRNDU-UHFFFAOYSA-N 0 0 232.239 0.881 10 0 BCAERN Cn1ccc([C@@H](C[NH3+])C2(C(=O)[O-])CCC2)n1 ZINC000536952088 387163635 /nfs/dbraw/zinc/16/36/35/387163635.db2.gz AKSDMKCRFMFGOR-MRVPVSSYSA-N 0 0 223.276 0.717 10 0 BCAERN Cn1ccc([C@H](C[NH3+])C2(C(=O)[O-])CCC2)n1 ZINC000536952100 387163681 /nfs/dbraw/zinc/16/36/81/387163681.db2.gz AKSDMKCRFMFGOR-QMMMGPOBSA-N 0 0 223.276 0.717 10 0 BCAERN [NH3+]C[C@H](c1cc[nH]n1)C1(C(=O)[O-])CCC1 ZINC000536953143 387164753 /nfs/dbraw/zinc/16/47/53/387164753.db2.gz HHSRJNBDEYITOZ-SSDOTTSWSA-N 0 0 209.249 0.707 10 0 BCAERN COC(=O)C(=O)Nc1cc(C)cc(O)c1 ZINC000536954964 387168071 /nfs/dbraw/zinc/16/80/71/387168071.db2.gz PFXNNKXRIMOZRI-UHFFFAOYSA-N 0 0 209.201 0.812 10 0 BCAERN Cn1ccc(N2[C@@H](C(=O)[O-])CC[C@H]2C[NH3+])c1 ZINC000536955189 387168267 /nfs/dbraw/zinc/16/82/67/387168267.db2.gz PFGUPNGAIVTCBX-WCBMZHEXSA-N 0 0 223.276 0.406 10 0 BCAERN C[C@@H](NC(=O)NCCC(N)=O)c1cccs1 ZINC000193186036 387169642 /nfs/dbraw/zinc/16/96/42/387169642.db2.gz BSVBKMLHWFZBQC-SSDOTTSWSA-N 0 0 241.316 0.984 10 0 BCAERN CC(C)N(C)[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000536957409 387170313 /nfs/dbraw/zinc/17/03/13/387170313.db2.gz DLJRBZCYZPQYFS-RKDXNWHRSA-N 0 0 200.282 0.389 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cccc(F)n2)C1 ZINC000284453766 387189385 /nfs/dbraw/zinc/18/93/85/387189385.db2.gz DAFHGSVJBUAFBV-DTWKUNHWSA-N 0 0 226.251 0.807 10 0 BCAERN NC(=O)c1cc(=O)[nH]cc1Br ZINC000575442486 387136238 /nfs/dbraw/zinc/13/62/38/387136238.db2.gz VQQBQSWBIPHOFS-UHFFFAOYSA-N 0 0 217.022 0.649 10 0 BCAERN O=c1occ(CO)cc1Br ZINC000575442018 387138754 /nfs/dbraw/zinc/13/87/54/387138754.db2.gz DBZQQDZDDIJFEF-UHFFFAOYSA-N 0 0 205.007 0.895 10 0 BCAERN C[C@H]1OCC[C@H]1NCc1nccc(N)n1 ZINC000292053416 387230340 /nfs/dbraw/zinc/23/03/40/387230340.db2.gz BBWVHMQKLDCPBC-HTQZYQBOSA-N 0 0 208.265 0.326 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H]1CCC(=O)NC1=O ZINC000230175345 387239908 /nfs/dbraw/zinc/23/99/08/387239908.db2.gz LSPUYTXGSMMGHP-IWSPIJDZSA-N 0 0 238.287 0.344 10 0 BCAERN O=c1[nH]c(-c2ccncc2)nc2[nH]cnc21 ZINC000013740380 387242430 /nfs/dbraw/zinc/24/24/30/387242430.db2.gz VDWLVBALZODFEP-UHFFFAOYSA-N 0 0 213.200 0.708 10 0 BCAERN C[C@H]1CN(C(=O)C(C)(C)O)CCS1 ZINC000230106399 387252026 /nfs/dbraw/zinc/25/20/26/387252026.db2.gz RKVMVYWZJAASRZ-ZETCQYMHSA-N 0 0 203.307 0.721 10 0 BCAERN CC(C)(O)C(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000230102427 387252412 /nfs/dbraw/zinc/25/24/12/387252412.db2.gz FHWKKUYRSHRLGE-ZJUUUORDSA-N 0 0 227.304 0.927 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000120836930 387276389 /nfs/dbraw/zinc/27/63/89/387276389.db2.gz NDMGJPPHOWXSEV-IVZWLZJFSA-N 0 0 243.303 0.821 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1nc(C(N)=O)cs1 ZINC000292907458 387285459 /nfs/dbraw/zinc/28/54/59/387285459.db2.gz CDYNPWAPOFUAHW-WDSKDSINSA-N 0 0 227.289 0.831 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)C1CCC(O)CC1 ZINC000336462101 387292528 /nfs/dbraw/zinc/29/25/28/387292528.db2.gz DSWAMAISGHXRDN-PMUOWJKOSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCC(=O)N[C@@H]1C)c1cnccn1 ZINC000392917922 387302644 /nfs/dbraw/zinc/30/26/44/387302644.db2.gz ILBMAACOSJYOJU-KXUCPTDWSA-N 0 0 234.303 0.794 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NCC(=O)OC(C)(C)C ZINC000392936577 387303297 /nfs/dbraw/zinc/30/32/97/387303297.db2.gz RUMLCALKQOVDEG-IUCAKERBSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCC(=O)N[C@H]1C)c1cnccn1 ZINC000392917923 387303762 /nfs/dbraw/zinc/30/37/62/387303762.db2.gz ILBMAACOSJYOJU-LPEHRKFASA-N 0 0 234.303 0.794 10 0 BCAERN O=S1(=O)CCc2nc(Cl)nc(F)c21 ZINC000575600343 387357249 /nfs/dbraw/zinc/35/72/49/387357249.db2.gz QSMIYYHLCXSPKC-UHFFFAOYSA-N 0 0 222.628 0.599 10 0 BCAERN Cc1nnc2c(NCC(F)(F)CN)nccn12 ZINC000162664826 387357385 /nfs/dbraw/zinc/35/73/85/387357385.db2.gz QONJLEBJXDAABN-UHFFFAOYSA-N 0 0 242.233 0.439 10 0 BCAERN O=C1NCC[S@@](=O)[C@H]1c1ccccc1 ZINC000575601588 387362459 /nfs/dbraw/zinc/36/24/59/387362459.db2.gz FAZHBQBWCKPWCG-LKFCYVNXSA-N 0 0 209.270 0.606 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1CNC(=O)C1)CC(F)F ZINC000648473584 387364626 /nfs/dbraw/zinc/36/46/26/387364626.db2.gz CNSWUZLVAOSVOK-RNFRBKRXSA-N 0 0 234.246 0.530 10 0 BCAERN NC(=O)c1c(O)ccc(O)c1Br ZINC000575686259 387375120 /nfs/dbraw/zinc/37/51/20/387375120.db2.gz KPZXGLPLRLOTPN-UHFFFAOYSA-N 0 0 232.033 0.959 10 0 BCAERN COCc1noc([C@H]2CSCN2)n1 ZINC000306227439 387324801 /nfs/dbraw/zinc/32/48/01/387324801.db2.gz WPXMQTZEPAAYSX-RXMQYKEDSA-N 0 0 201.251 0.551 10 0 BCAERN CC(C)=CC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000303148931 387325547 /nfs/dbraw/zinc/32/55/47/387325547.db2.gz UJDKOTVRDRHVIS-GFCCVEGCSA-N 0 0 238.331 0.886 10 0 BCAERN OC1CNC(=NOCc2ccccc2)NC1 ZINC000575498985 387345063 /nfs/dbraw/zinc/34/50/63/387345063.db2.gz NCFUKVCOWWPPBN-UHFFFAOYSA-N 0 0 221.260 0.028 10 0 BCAERN CC[C@]1(c2ccccc2)C=C(N)C(=O)NC1=O ZINC000100061417 387349871 /nfs/dbraw/zinc/34/98/71/387349871.db2.gz OCFSMAJHEPHKET-CYBMUJFWSA-N 0 0 230.267 0.833 10 0 BCAERN C[C@@](N)(C(N)=O)c1cncc(Br)c1 ZINC000575500031 387350261 /nfs/dbraw/zinc/35/02/61/387350261.db2.gz PUKMFQBYJUMFSF-QMMMGPOBSA-N 0 0 244.092 0.503 10 0 BCAERN CCOC(=O)Cc1cc(OC)c(N)cc1N ZINC000575726024 387462137 /nfs/dbraw/zinc/46/21/37/387462137.db2.gz LBNPHFORCXWMSL-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN Cc1cnn(Cc2csc(=NN)[nH]2)c1 ZINC000306570195 387397695 /nfs/dbraw/zinc/39/76/95/387397695.db2.gz YCORSNACJDTUNK-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN CSc1cc(S(N)(=O)=O)cc(O)c1F ZINC000575702284 387406847 /nfs/dbraw/zinc/40/68/47/387406847.db2.gz CJEJESXTLSHDCE-UHFFFAOYSA-N 0 0 237.277 0.901 10 0 BCAERN C[C@@H]1OCC[C@@H]1NS(=O)(=O)CC1CC1 ZINC000336587119 387412751 /nfs/dbraw/zinc/41/27/51/387412751.db2.gz XHIZNNAJWHWYEB-CBAPKCEASA-N 0 0 219.306 0.493 10 0 BCAERN CCOC(=O)Cc1cc(N)c(OC)c(N)c1 ZINC000575727124 387460995 /nfs/dbraw/zinc/46/09/95/387460995.db2.gz UKWZABGJEYRENC-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@H]2O[C@H]21 ZINC000584658607 387505195 /nfs/dbraw/zinc/50/51/95/387505195.db2.gz JMXDQNMFEFKRND-RYPBNFRJSA-N 0 0 229.276 0.802 10 0 BCAERN CC(C)CCNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000104799263 387524280 /nfs/dbraw/zinc/52/42/80/387524280.db2.gz HSYDAVBUWGZMQS-LLVKDONJSA-N 0 0 243.351 0.662 10 0 BCAERN CC(C)NC(=O)c1csc(NN)n1 ZINC000575524589 387526891 /nfs/dbraw/zinc/52/68/91/387526891.db2.gz FQFBZCHBSGHYJU-UHFFFAOYSA-N 0 0 200.267 0.567 10 0 BCAERN Cn1ncc(NCCO)c1Br ZINC000575530288 387537299 /nfs/dbraw/zinc/53/72/99/387537299.db2.gz DRMFFIUVZHBXDO-UHFFFAOYSA-N 0 0 220.070 0.587 10 0 BCAERN CCOC(=O)Cc1c(N)cc(N)cc1OC ZINC000575726842 387462988 /nfs/dbraw/zinc/46/29/88/387462988.db2.gz QHCHTNPOGCTWOT-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN C[C@@]12CCCC[C@@H]1CN2S(N)(=O)=O ZINC000575539795 387584209 /nfs/dbraw/zinc/58/42/09/387584209.db2.gz FFEJELQEOFAQEI-HTQZYQBOSA-N 0 0 204.295 0.454 10 0 BCAERN C[C@H]1CC(F)(F)CCN1S(N)(=O)=O ZINC000575540829 387590884 /nfs/dbraw/zinc/59/08/84/387590884.db2.gz CHSQODFCAAAALX-YFKPBYRVSA-N 0 0 214.237 0.310 10 0 BCAERN O=S1(=O)CCN[C@H]2[C@H]1CCC21CC1 ZINC000575545540 387628571 /nfs/dbraw/zinc/62/85/71/387628571.db2.gz MNQPUZNWCCIJSP-SFYZADRCSA-N 0 0 201.291 0.316 10 0 BCAERN CC(=O)n1[nH]c(=O)c2c1C1CCN2CC1 ZINC000039403930 387599522 /nfs/dbraw/zinc/59/95/22/387599522.db2.gz LTXQBBNJTRPUQH-UHFFFAOYSA-N 0 0 207.233 0.534 10 0 BCAERN CCCn1ncnc1CN1CC[C@H](CCO)C1 ZINC000124321612 387612286 /nfs/dbraw/zinc/61/22/86/387612286.db2.gz SVVIXPVEKPLFOE-LLVKDONJSA-N 0 0 238.335 0.892 10 0 BCAERN CO[C@H](C)CC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112650567 387545735 /nfs/dbraw/zinc/54/57/35/387545735.db2.gz DMYRRRMBSMABGL-RKDXNWHRSA-N 0 0 238.291 0.134 10 0 BCAERN C[C@H]1CC[C@@]2(CS1)OC(=N)NC2=O ZINC000575534011 387556452 /nfs/dbraw/zinc/55/64/52/387556452.db2.gz GIQVLHZKHJQRDB-XNCJUZBTSA-N 0 0 200.263 0.722 10 0 BCAERN C[C@@H]1[C@H](C)CN(C(=O)[C@@H]2CNC(=O)C2)[C@H]1C ZINC000399632106 387563956 /nfs/dbraw/zinc/56/39/56/387563956.db2.gz VCQZQRBNHDFTQT-IMSYWVGJSA-N 0 0 224.304 0.625 10 0 BCAERN C[C@H]1CC[C@H](N(C)C(N)N=N)CS1 ZINC000575535322 387574795 /nfs/dbraw/zinc/57/47/95/387574795.db2.gz STRWSZNCJRBONG-BQBZGAKWSA-N 0 0 202.327 0.600 10 0 BCAERN CC1CN(S(=O)(=O)c2cc[nH]n2)C1 ZINC000575536082 387576625 /nfs/dbraw/zinc/57/66/25/387576625.db2.gz OIAICMVWUJMEIK-UHFFFAOYSA-N 0 0 201.251 0.050 10 0 BCAERN C[C@H]1CCN1S(=O)(=O)c1cc[nH]n1 ZINC000575548878 387645786 /nfs/dbraw/zinc/64/57/86/387645786.db2.gz GYNHLAGOXCFAOO-LURJTMIESA-N 0 0 201.251 0.193 10 0 BCAERN CS[C@@H]1CC[C@H]1N1CN[C@H](C)C1=O ZINC000575548258 387645862 /nfs/dbraw/zinc/64/58/62/387645862.db2.gz BOVVAHJIMCYHMP-BWZBUEFSSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)NC1CCOCC1 ZINC000125673780 387662982 /nfs/dbraw/zinc/66/29/82/387662982.db2.gz UODNUXWPEBQAER-SCZZXKLOSA-N 0 0 228.292 0.642 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000123248578 387669782 /nfs/dbraw/zinc/66/97/82/387669782.db2.gz JTRUTKOBHGCBDJ-AEJSXWLSSA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCN(C)C(=O)C1)C1CC1 ZINC000044332192 387675889 /nfs/dbraw/zinc/67/58/89/387675889.db2.gz ZPOJXPQWCBHIHS-SCZZXKLOSA-N 0 0 224.304 0.770 10 0 BCAERN Cc1nc(CS(N)(=O)=O)c(C)s1 ZINC000575559392 387701067 /nfs/dbraw/zinc/70/10/67/387701067.db2.gz YUKMZEKMVNEUBU-UHFFFAOYSA-N 0 0 206.292 0.548 10 0 BCAERN Cc1cc(Cl)cnc1S(N)(=O)=O ZINC000575559270 387702319 /nfs/dbraw/zinc/70/23/19/387702319.db2.gz NQTDGWLYNBCRLE-UHFFFAOYSA-N 0 0 206.654 0.691 10 0 BCAERN C[C@@H]1C(=O)NN[C@@]12CC[C@@H](C)SC2 ZINC000575564713 387720993 /nfs/dbraw/zinc/72/09/93/387720993.db2.gz XPXPUAHDHISLPP-ZXFLCMHBSA-N 0 0 200.307 0.911 10 0 BCAERN CC1(C)CSC[C@]2(CC(=O)NN2)C1 ZINC000575566830 387733896 /nfs/dbraw/zinc/73/38/96/387733896.db2.gz MQWNTWFITHYNOE-VIFPVBQESA-N 0 0 200.307 0.913 10 0 BCAERN C[C@@H]1C(=O)NN[C@H]1[C@H]1CCCSC1 ZINC000575567334 387736993 /nfs/dbraw/zinc/73/69/93/387736993.db2.gz RPJKUQGORQQNRZ-BIIVOSGPSA-N 0 0 200.307 0.769 10 0 BCAERN Cc1cncc(N[C@@H]2CC[S@@](=O)C2)n1 ZINC000306355450 387762935 /nfs/dbraw/zinc/76/29/35/387762935.db2.gz CFLBNDMGKRKPCS-XLKFXECMSA-N 0 0 211.290 0.718 10 0 BCAERN C[C@@H]1CN(Cc2ncnn2C)C[C@@H](C)O1 ZINC000157309767 387783485 /nfs/dbraw/zinc/78/34/85/387783485.db2.gz HISYUVGOKDWARA-RKDXNWHRSA-N 0 0 210.281 0.424 10 0 BCAERN O=C1CC[C@@H](Nc2ncncc2Cl)CN1 ZINC000163613985 387804078 /nfs/dbraw/zinc/80/40/78/387804078.db2.gz SNPIAJOJVNUBAQ-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)[C@H]2CCCO2)C1 ZINC000163650706 387830977 /nfs/dbraw/zinc/83/09/77/387830977.db2.gz BJTHMWGPVNZWDR-OPRDCNLKSA-N 0 0 213.277 0.395 10 0 BCAERN COC(=O)Cc1c(N)c(N)ccc1OC ZINC000575637523 387832788 /nfs/dbraw/zinc/83/27/88/387832788.db2.gz CBQYOQWIVQRFFX-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)c1c(O)c(N)ccc1[N+](=O)[O-] ZINC000575639369 387835588 /nfs/dbraw/zinc/83/55/88/387835588.db2.gz IJVLCESWAISKDM-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1cc(N)c([N+](=O)[O-])c(OC)c1 ZINC000575639820 387840965 /nfs/dbraw/zinc/84/09/65/387840965.db2.gz KSGZJSRNKBZLDD-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)c1cc(N)cc(OC)c1[N+](=O)[O-] ZINC000575641862 387844178 /nfs/dbraw/zinc/84/41/78/387844178.db2.gz YMTKVPUAROYVCY-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1cc(N)cc(O)c1OC ZINC000575642006 387846114 /nfs/dbraw/zinc/84/61/14/387846114.db2.gz ZMRMSEZMDJKNIQ-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CCOc1cc(C#N)c(C=O)cc1C(N)=O ZINC000575643066 387866370 /nfs/dbraw/zinc/86/63/70/387866370.db2.gz CEQHTRANKXCTGQ-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COc1c(C#N)cc(C(N)=O)cc1[N+](=O)[O-] ZINC000575648022 387891349 /nfs/dbraw/zinc/89/13/49/387891349.db2.gz NLVCUVVXCVKXNT-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CCOc1c(C#N)cc(C(N)=O)cc1[N+](=O)[O-] ZINC000575650338 387891612 /nfs/dbraw/zinc/89/16/12/387891612.db2.gz UEYMQOCZXMKHFC-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN COc1cc(C(N)=O)cc([N+](=O)[O-])c1C#N ZINC000575650736 387891623 /nfs/dbraw/zinc/89/16/23/387891623.db2.gz ZDDHWZWEHGKVKP-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COc1c(C#N)cc([N+](=O)[O-])cc1CO ZINC000575648340 387892646 /nfs/dbraw/zinc/89/26/46/387892646.db2.gz PFGJMNGFCLMVLI-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc(C#N)cc([N+](=O)[O-])c1CO ZINC000575648317 387892930 /nfs/dbraw/zinc/89/29/30/387892930.db2.gz OZGLBFFJFQYLEA-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc(C#N)c(C(N)=O)cc1[N+](=O)[O-] ZINC000575644682 387876139 /nfs/dbraw/zinc/87/61/39/387876139.db2.gz ALNUCABONKIQTK-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN O=C(NC[C@H]1CC[NH2+]C1)c1ccc(F)cc1[O-] ZINC000236575605 387898587 /nfs/dbraw/zinc/89/85/87/387898587.db2.gz CRXHKIOAXIRJFQ-QMMMGPOBSA-N 0 0 238.262 0.871 10 0 BCAERN C/C(=C\C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000194605671 387885162 /nfs/dbraw/zinc/88/51/62/387885162.db2.gz LHMSAGWFHWRISO-OFFHKIPUSA-N 0 0 238.331 0.790 10 0 BCAERN O=C(COCC1CC1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195332580 387918540 /nfs/dbraw/zinc/91/85/40/387918540.db2.gz IAVVHVXDYQLJML-LBPRGKRZSA-N 0 0 238.331 0.720 10 0 BCAERN Cc1csc([C@H]2CN(CC(N)=O)CCO2)n1 ZINC000195394614 387912928 /nfs/dbraw/zinc/91/29/28/387912928.db2.gz VNYVLBFEOQVVOI-MRVPVSSYSA-N 0 0 241.316 0.310 10 0 BCAERN Cn1nccc1C1CCN(CC(N)=O)CC1 ZINC000195503813 387915481 /nfs/dbraw/zinc/91/54/81/387915481.db2.gz MLIJYRKQURIAGZ-UHFFFAOYSA-N 0 0 222.292 0.085 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2OCC[C@@H]2C)C[C@@H]1O ZINC000400451703 387920731 /nfs/dbraw/zinc/92/07/31/387920731.db2.gz NNRGJTAQELXCIQ-ZRUFSTJUSA-N 0 0 227.304 0.641 10 0 BCAERN O=C(c1cncc(O)c1)N1C[C@@H](F)C[C@H]1CO ZINC000347404048 387959542 /nfs/dbraw/zinc/95/95/42/387959542.db2.gz FZEXCZVIJXQVNP-IUCAKERBSA-N 0 0 240.234 0.332 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@H]2CCNC2=O)cn1 ZINC000245687717 387972174 /nfs/dbraw/zinc/97/21/74/387972174.db2.gz NQLGIABTQPDEPD-MNOVXSKESA-N 0 0 234.303 0.446 10 0 BCAERN CC(=O)Nc1cnc(N2CCOCC2)nc1 ZINC000224248512 387993826 /nfs/dbraw/zinc/99/38/26/387993826.db2.gz ZFSWXHXUGSLTOG-UHFFFAOYSA-N 0 0 222.248 0.272 10 0 BCAERN Cc1cc(C(=O)NCc2ccco2)nc(N)n1 ZINC000058084825 177795275 /nfs/dbraw/zinc/79/52/75/177795275.db2.gz XBDYNKMZZLJDLT-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCCOC2)O1 ZINC000245993685 388001437 /nfs/dbraw/zinc/00/14/37/388001437.db2.gz ITXHLXBLXFUKTH-KXUCPTDWSA-N 0 0 213.277 0.849 10 0 BCAERN CC(C)CCNC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660926 135093625 /nfs/dbraw/zinc/09/36/25/135093625.db2.gz IGVKPSTXUPRKMF-VHSXEESVSA-N 0 0 249.376 0.624 10 0 BCAERN COC(C)(C)C(=O)NCC1CC(O)C1 ZINC000230940980 388012246 /nfs/dbraw/zinc/01/22/46/388012246.db2.gz AMOMIULBLQMJRR-UHFFFAOYSA-N 0 0 201.266 0.299 10 0 BCAERN COC1(CN2CCC(=O)C2=O)CCCC1 ZINC000306185389 388022871 /nfs/dbraw/zinc/02/28/71/388022871.db2.gz AAWOMURZOSMZEZ-UHFFFAOYSA-N 0 0 211.261 0.747 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000055098530 388080838 /nfs/dbraw/zinc/08/08/38/388080838.db2.gz KLDNMTZXHGZKMR-DTWKUNHWSA-N 0 0 228.292 0.101 10 0 BCAERN CCc1nnc(CN2C[C@@H](O)C(C)(C)C2)n1C ZINC000447800562 388093558 /nfs/dbraw/zinc/09/35/58/388093558.db2.gz UOUJUPWTSHOIFL-SECBINFHSA-N 0 0 238.335 0.580 10 0 BCAERN O=c1[nH]c(=O)c2nc(Br)ccc2[nH]1 ZINC000071257233 388097358 /nfs/dbraw/zinc/09/73/58/388097358.db2.gz PZEHPMCHOILEKI-UHFFFAOYSA-N 0 0 242.032 0.786 10 0 BCAERN CO[C@@H](C)CCC(=O)NCC1CC(O)C1 ZINC000166768847 388255580 /nfs/dbraw/zinc/25/55/80/388255580.db2.gz UGNWJVOYCQWEOC-IDKOKCKLSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC[C@H]2CO)O1 ZINC000088141975 256546329 /nfs/dbraw/zinc/54/63/29/256546329.db2.gz CLXIERSGFJSXIX-LPEHRKFASA-N 0 0 213.277 0.537 10 0 BCAERN CNc1ccc(C(=O)NCC(N)=O)s1 ZINC000261528746 135154203 /nfs/dbraw/zinc/15/42/03/135154203.db2.gz VQTPTLGJWGQAQL-UHFFFAOYSA-N 0 0 213.262 0.005 10 0 BCAERN CC(=O)NC1CN(C(=O)C(F)(F)C(F)F)C1 ZINC000276147372 388346775 /nfs/dbraw/zinc/34/67/75/388346775.db2.gz FZEJNBXVWQUMMV-UHFFFAOYSA-N 0 0 242.172 0.234 10 0 BCAERN CO[C@@]1(C(=O)Nc2cn[nH]c2)CCOC1 ZINC000276625152 388350704 /nfs/dbraw/zinc/35/07/04/388350704.db2.gz UHWXOGBUCQSDPF-VIFPVBQESA-N 0 0 211.221 0.154 10 0 BCAERN CC(C)(Br)C(=O)N[C@H]1CCNC1=O ZINC000575521746 388357892 /nfs/dbraw/zinc/35/78/92/388357892.db2.gz IOYXMWUKBBBKRF-YFKPBYRVSA-N 0 0 249.108 0.165 10 0 BCAERN CCO[C@]1(C(=O)N(C)CCCCO)CCOC1 ZINC000401939839 388381046 /nfs/dbraw/zinc/38/10/46/388381046.db2.gz RHZMOEDENWPYBS-GFCCVEGCSA-N 0 0 245.319 0.413 10 0 BCAERN Cc1cc(C(=O)N2CCC[C@H]2C(N)=O)ccc1N ZINC000020293974 177756951 /nfs/dbraw/zinc/75/69/51/177756951.db2.gz BVGJEHDXKHHNDM-NSHDSACASA-N 0 0 247.298 0.667 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)c1cnn(C)n1 ZINC000306673739 388386351 /nfs/dbraw/zinc/38/63/51/388386351.db2.gz OILAOLGDCDAHGB-SFYZADRCSA-N 0 0 209.249 0.670 10 0 BCAERN O=c1[nH]cnc2c1cnn2-c1nccs1 ZINC000090646496 388443047 /nfs/dbraw/zinc/44/30/47/388443047.db2.gz PVRARLGUPRHMOE-UHFFFAOYSA-N 0 0 219.229 0.565 10 0 BCAERN CC(C)(C)OC(=O)N1CC([NH2+]CCC(=O)[O-])C1 ZINC000071335482 388443668 /nfs/dbraw/zinc/44/36/68/388443668.db2.gz DXQNRSBHCUHXSS-UHFFFAOYSA-N 0 0 244.291 0.670 10 0 BCAERN CSCCC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000335087139 388448303 /nfs/dbraw/zinc/44/83/03/388448303.db2.gz RJHGKXRKTIFUJW-BDAKNGLRSA-N 0 0 217.334 0.969 10 0 BCAERN CSCCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000335087141 388448652 /nfs/dbraw/zinc/44/86/52/388448652.db2.gz RJHGKXRKTIFUJW-RKDXNWHRSA-N 0 0 217.334 0.969 10 0 BCAERN CCCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337782119 388474336 /nfs/dbraw/zinc/47/43/36/388474336.db2.gz MVSHIJDFBVSZET-DTWKUNHWSA-N 0 0 212.293 0.960 10 0 BCAERN [NH3+][C@@H](C[C@H]1CC(=O)Nc2ccccc21)C(=O)[O-] ZINC000039614648 388410702 /nfs/dbraw/zinc/41/07/02/388410702.db2.gz JBDGUPLULOTIQJ-CBAPKCEASA-N 0 0 234.255 0.914 10 0 BCAERN CS(=O)(=O)NC1(C(N)=S)CCCC1 ZINC000040363788 388414193 /nfs/dbraw/zinc/41/41/93/388414193.db2.gz RFYIFESNONDURL-UHFFFAOYSA-N 0 0 222.335 0.135 10 0 BCAERN CNc1ccc(-c2nc(CCOC)no2)nn1 ZINC000070451442 388436222 /nfs/dbraw/zinc/43/62/22/388436222.db2.gz RUWRLBFHFLWYPY-UHFFFAOYSA-N 0 0 235.247 0.757 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](C)SC)CCOC1 ZINC000353601727 388540580 /nfs/dbraw/zinc/54/05/80/388540580.db2.gz LLSMTKFXSDXEJO-PSASIEDQSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)CSC)CCOC1 ZINC000352967704 388541217 /nfs/dbraw/zinc/54/12/17/388541217.db2.gz YEBANEJAKNGFOX-WPRPVWTQSA-N 0 0 233.333 0.660 10 0 BCAERN CO[C@]1(C(=O)N(C)Cc2cc[nH]n2)CCOC1 ZINC000352930677 388541644 /nfs/dbraw/zinc/54/16/44/388541644.db2.gz MSLCTMDHHIPTQU-LLVKDONJSA-N 0 0 239.275 0.174 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC(F)(F)F)CCOC1 ZINC000355170227 388545482 /nfs/dbraw/zinc/54/54/82/388545482.db2.gz WTCSVFKKSVDCOW-QMMMGPOBSA-N 0 0 241.209 0.813 10 0 BCAERN CO[C@@]1(C(=O)N2CCCCO2)CCOC1 ZINC000355898340 388546743 /nfs/dbraw/zinc/54/67/43/388546743.db2.gz NLYTWEBWSWGSCT-JTQLQIEISA-N 0 0 215.249 0.346 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)Cc1ccncc1 ZINC000356283409 388548333 /nfs/dbraw/zinc/54/83/33/388548333.db2.gz NQYJTJFDNPKEJG-ONGXEEELSA-N 0 0 247.298 0.407 10 0 BCAERN O=C(/C=C\c1ccccc1)N1CCO[C@@H](CO)C1 ZINC000310543778 388484876 /nfs/dbraw/zinc/48/48/76/388484876.db2.gz CWORETWPLPNWED-FMFIFOJESA-N 0 0 247.294 0.920 10 0 BCAERN CC(C)CSCCNC(=O)[C@H]1CNC(=O)C1 ZINC000339522510 388484993 /nfs/dbraw/zinc/48/49/93/388484993.db2.gz JUVMTJQJZXTJKZ-SECBINFHSA-N 0 0 244.360 0.628 10 0 BCAERN CC(C)N(CC(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000339720896 388485986 /nfs/dbraw/zinc/48/59/86/388485986.db2.gz CCZYYNAXVUUJGZ-ZETCQYMHSA-N 0 0 234.246 0.625 10 0 BCAERN CCC[C@](C)(O)CNC(=O)[C@]1(OC)CCOC1 ZINC000356310765 388548469 /nfs/dbraw/zinc/54/84/69/388548469.db2.gz ZQEMMKQIEPSYRN-RYUDHWBXSA-N 0 0 245.319 0.459 10 0 BCAERN CCC[C@@](C)(O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356310768 388548486 /nfs/dbraw/zinc/54/84/86/388548486.db2.gz ZQEMMKQIEPSYRN-VXGBXAGGSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H]([C@@H](C)O)C2)CCOC1 ZINC000356198640 388548613 /nfs/dbraw/zinc/54/86/13/388548613.db2.gz DTYBQFZOHBJEFV-JFGNBEQYSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@H](CCO)CCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000397773937 388498269 /nfs/dbraw/zinc/49/82/69/388498269.db2.gz WKXOJMCZNPHZCM-GARJFASQSA-N 0 0 229.320 0.936 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2cc(C)ccn2)C1 ZINC000343322676 388500393 /nfs/dbraw/zinc/50/03/93/388500393.db2.gz RPQNYSOHIOGCIV-GHMZBOCLSA-N 0 0 222.288 0.976 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CC[C@@H]2C)CCOC1 ZINC000343909991 388503229 /nfs/dbraw/zinc/50/32/29/388503229.db2.gz BTAGKAFFDYJOBO-IQJOONFLSA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2ncccn2)C1 ZINC000344852646 388509922 /nfs/dbraw/zinc/50/99/22/388509922.db2.gz YZMBSLWMILQWNT-NXEZZACHSA-N 0 0 223.276 0.058 10 0 BCAERN CC[C@H](C)OCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000179057161 388510275 /nfs/dbraw/zinc/51/02/75/388510275.db2.gz HAKLSAFXEQFKHZ-GXSJLCMTSA-N 0 0 244.335 0.688 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC(C)(C)OC)C1 ZINC000345517771 388514363 /nfs/dbraw/zinc/51/43/63/388514363.db2.gz IWNBURXFPHNILB-ZJUUUORDSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@H](C)CCC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345517812 388514450 /nfs/dbraw/zinc/51/44/50/388514450.db2.gz JFJGCCGULVWNHV-GMTAPVOTSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C2CC2)CCOC1 ZINC000352309176 388535873 /nfs/dbraw/zinc/53/58/73/388535873.db2.gz RBFBYTLYUSFDTQ-LDYMZIIASA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)C2CC2)CCOC1 ZINC000352309175 388536035 /nfs/dbraw/zinc/53/60/35/388536035.db2.gz RBFBYTLYUSFDTQ-KWQFWETISA-N 0 0 213.277 0.707 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC(C)C)CCOC1 ZINC000352578753 388536294 /nfs/dbraw/zinc/53/62/94/388536294.db2.gz ZXLAIYWAVVADDW-NSHDSACASA-N 0 0 215.293 0.906 10 0 BCAERN CCCCNC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000001608689 388587266 /nfs/dbraw/zinc/58/72/66/388587266.db2.gz XICDRBBFDHHRJP-ZETCQYMHSA-N 0 0 202.254 0.095 10 0 BCAERN Cc1nc(N)sc1C(=O)NC[C@@H](C)O ZINC000055171371 388596297 /nfs/dbraw/zinc/59/62/97/388596297.db2.gz MMZSYWHXNRFXAC-SCSAIBSYSA-N 0 0 215.278 0.144 10 0 BCAERN CN(Cc1ccccc1)C(=O)c1nc(N)n[nH]1 ZINC000055164173 388596672 /nfs/dbraw/zinc/59/66/72/388596672.db2.gz ACJYSYAXCTYDNB-UHFFFAOYSA-N 0 0 231.259 0.659 10 0 BCAERN COc1cccc(N2CCNCC2=O)n1 ZINC000220130593 388601148 /nfs/dbraw/zinc/60/11/48/388601148.db2.gz WOCHMSZDMJZNAI-UHFFFAOYSA-N 0 0 207.233 0.026 10 0 BCAERN CC[N@H+](CCO)CCNC(=O)N[C@@H](C)C(C)C ZINC000187069394 388605992 /nfs/dbraw/zinc/60/59/92/388605992.db2.gz IEJBVGBPQHRVRV-NSHDSACASA-N 0 0 245.367 0.644 10 0 BCAERN C[C@@H]1CC[NH2+]C[C@H]1[N-]C(=O)C(F)(F)F ZINC000306578437 256862196 /nfs/dbraw/zinc/86/21/96/256862196.db2.gz WAQXQDZQKQGXSP-PHDIDXHHSA-N 0 0 210.199 0.663 10 0 BCAERN CC[C@H](Nc1cc(C)nc2ncnn21)C(N)=O ZINC000357774716 388553013 /nfs/dbraw/zinc/55/30/13/388553013.db2.gz UREKOCVUYWGOIT-ZETCQYMHSA-N 0 0 234.263 0.109 10 0 BCAERN CC[C@H](NC(=O)C(C)(C)CC)C(N)=O ZINC000357853598 388553985 /nfs/dbraw/zinc/55/39/85/388553985.db2.gz ZMHGGEZPHQMXRQ-ZETCQYMHSA-N 0 0 200.282 0.803 10 0 BCAERN CC[C@@H](CNC(=O)[C@]1(OC)CCOC1)OC ZINC000359674030 388555497 /nfs/dbraw/zinc/55/54/97/388555497.db2.gz BRGAPDJQHURTFX-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2(C)CC2)C[C@@H]1C ZINC000246071658 388615675 /nfs/dbraw/zinc/61/56/75/388615675.db2.gz YBVXNBNUEPPAFW-QWRGUYRKSA-N 0 0 240.347 0.700 10 0 BCAERN CC[C@H](NC(=O)C1CC(F)(F)C1)C(N)=O ZINC000362264784 388561702 /nfs/dbraw/zinc/56/17/02/388561702.db2.gz ZXFQXGJKBHZROC-LURJTMIESA-N 0 0 220.219 0.412 10 0 BCAERN O=C([C@@H]1CCCC12CC2)N1CCO[C@@H](CO)C1 ZINC000528865693 388579143 /nfs/dbraw/zinc/57/91/43/388579143.db2.gz UNIYWVBCYIFWRB-MNOVXSKESA-N 0 0 239.315 0.786 10 0 BCAERN O=c1[nH]c2cncc(Br)c2[nH]c1=O ZINC000066309155 388681415 /nfs/dbraw/zinc/68/14/15/388681415.db2.gz GCBVLVPJXWIQSY-UHFFFAOYSA-N 0 0 242.032 0.786 10 0 BCAERN CCC[C@H](C(=O)N[C@@H](C)C[S@@](C)=O)N(C)C ZINC000248454337 388681548 /nfs/dbraw/zinc/68/15/48/388681548.db2.gz LTQKBZFCXKGREV-YNHOBRIKSA-N 0 0 248.392 0.600 10 0 BCAERN C[C@@H]1CC[C@@H](C)N1C(=O)[C@@H]1CNC(=O)C1 ZINC000246443988 388636250 /nfs/dbraw/zinc/63/62/50/388636250.db2.gz DSOMEFAHJJCRKL-HLTSFMKQSA-N 0 0 210.277 0.522 10 0 BCAERN C[C@H](NC(=O)N[C@@H]1CCC[C@H]1O)[C@@H]1CCCO1 ZINC000247319208 388661708 /nfs/dbraw/zinc/66/17/08/388661708.db2.gz HVZLEQZRWYYFTE-ZDCRXTMVSA-N 0 0 242.319 0.767 10 0 BCAERN CC(C)OC(=O)NC(C)(C)CC(N)=O ZINC000227057918 388739002 /nfs/dbraw/zinc/73/90/02/388739002.db2.gz ZCBGMVNIDHDWAG-UHFFFAOYSA-N 0 0 202.254 0.775 10 0 BCAERN C[C@H](C1CC1)N(C(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000194797769 388743596 /nfs/dbraw/zinc/74/35/96/388743596.db2.gz MYFHCNWYTSDJPN-PSASIEDQSA-N 0 0 236.315 0.912 10 0 BCAERN CCC[C@H](O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225847547 388692050 /nfs/dbraw/zinc/69/20/50/388692050.db2.gz ITBZIOMUUTVEHO-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000248888708 388697945 /nfs/dbraw/zinc/69/79/45/388697945.db2.gz ANJRKCWOKTWGNJ-DVVUODLYSA-N 0 0 236.315 0.770 10 0 BCAERN CCn1ccnc1CN(C[C@@H](C)O)[C@H](C)CO ZINC000248980280 388702320 /nfs/dbraw/zinc/70/23/20/388702320.db2.gz VDUWZFGYCSFBJO-GHMZBOCLSA-N 0 0 241.335 0.467 10 0 BCAERN CC(C)OC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000126868950 388706651 /nfs/dbraw/zinc/70/66/51/388706651.db2.gz SYTVINJXQSXIRZ-MRVPVSSYSA-N 0 0 214.265 0.729 10 0 BCAERN CCNC(=O)N[C@@H](C)c1nnc2n1CCCC2 ZINC000193625562 388711327 /nfs/dbraw/zinc/71/13/27/388711327.db2.gz FYMQFHSKILCWPK-QMMMGPOBSA-N 0 0 237.307 0.995 10 0 BCAERN CC(C)OC(=O)NCCCn1ccnn1 ZINC000127783544 388731717 /nfs/dbraw/zinc/73/17/17/388731717.db2.gz WEZJEGYLHXFKON-UHFFFAOYSA-N 0 0 212.253 0.803 10 0 BCAERN COC[C@@H](C)C(=O)N(C)CCNC(=O)C(C)C ZINC000127860087 388733489 /nfs/dbraw/zinc/73/34/89/388733489.db2.gz VITOADUFONQJRW-SNVBAGLBSA-N 0 0 244.335 0.500 10 0 BCAERN Fc1ncc(Br)c(-n2cncn2)n1 ZINC000575458711 388800951 /nfs/dbraw/zinc/80/09/51/388800951.db2.gz LRXVFGYEXDOTRY-UHFFFAOYSA-N 0 0 244.027 0.959 10 0 BCAERN CN(N)c1ccc(Br)nn1 ZINC000575460339 388806767 /nfs/dbraw/zinc/80/67/67/388806767.db2.gz BQXPTTCAFLXITA-UHFFFAOYSA-N 0 0 203.043 0.549 10 0 BCAERN Cc1ccc(NS(=O)(=O)N(C)C)c(C)n1 ZINC000288513893 388760848 /nfs/dbraw/zinc/76/08/48/388760848.db2.gz FVCCNTAEWZBFJP-UHFFFAOYSA-N 0 0 229.305 0.917 10 0 BCAERN O=C(COc1ccccc1)NCC1CC(O)C1 ZINC000091524773 388764860 /nfs/dbraw/zinc/76/48/60/388764860.db2.gz PGOHJHLAXJIZJX-UHFFFAOYSA-N 0 0 235.283 0.953 10 0 BCAERN CCCCOC[C@@H](O)CNCC(F)(F)CO ZINC000228740136 388773103 /nfs/dbraw/zinc/77/31/03/388773103.db2.gz RGUMJAYCJJCZPV-VIFPVBQESA-N 0 0 241.278 0.381 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N[C@]1(C)CCOC1 ZINC000128653765 388779814 /nfs/dbraw/zinc/77/98/14/388779814.db2.gz LGVVGIPEQAYAEL-IQJOONFLSA-N 0 0 228.292 0.642 10 0 BCAERN CN(C)c1ncccc1NS(=O)(=O)N(C)C ZINC000288616557 388821112 /nfs/dbraw/zinc/82/11/12/388821112.db2.gz PWDQZINLJUZUMB-UHFFFAOYSA-N 0 0 244.320 0.366 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)C(F)(F)F ZINC000288622842 388822172 /nfs/dbraw/zinc/82/21/72/388822172.db2.gz OPYVILQWOOJLAW-CRCLSJGQSA-N 0 0 224.182 0.190 10 0 BCAERN C[C@@H]1SCC[C@H]1[NH2+][C@H]1CCNC1=O ZINC000575463735 388830477 /nfs/dbraw/zinc/83/04/77/388830477.db2.gz UJDGUOBYBLSKFT-RNJXMRFFSA-N 0 0 200.307 0.359 10 0 BCAERN Cn1nnc(-c2nc(Cl)ns2)n1 ZINC000575463600 388831024 /nfs/dbraw/zinc/83/10/24/388831024.db2.gz IBUFZZZEVQNLBW-UHFFFAOYSA-N 0 0 202.630 0.382 10 0 BCAERN CC(C)OC(=O)NCCS(=O)(=O)N(C)C ZINC000230993145 388833672 /nfs/dbraw/zinc/83/36/72/388833672.db2.gz NZPMRYFPNJFICA-UHFFFAOYSA-N 0 0 238.309 0.012 10 0 BCAERN O[C@@H]1COCC[C@@H]1[NH2+]Cc1ccccc1 ZINC000575465767 388835846 /nfs/dbraw/zinc/83/58/46/388835846.db2.gz UTSLYINVZSXZEP-NWDGAFQWSA-N 0 0 207.273 0.926 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(F)(F)CO ZINC000231778262 388842337 /nfs/dbraw/zinc/84/23/37/388842337.db2.gz ZHVORCJREJKNKW-RQJHMYQMSA-N 0 0 223.219 0.155 10 0 BCAERN NNC(=S)NCC1SCCS1 ZINC000575492114 388933105 /nfs/dbraw/zinc/93/31/05/388933105.db2.gz VNUQMFMBUQICDZ-UHFFFAOYSA-N 0 0 209.365 0.130 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](O)C(C)(C)C1 ZINC000565579265 388955851 /nfs/dbraw/zinc/95/58/51/388955851.db2.gz KOSVWKYZAKBQOL-SECBINFHSA-N 0 0 239.323 0.457 10 0 BCAERN CC1(S(=O)(=O)n2cc(N)cn2)CC1 ZINC000575514463 389039398 /nfs/dbraw/zinc/03/93/98/389039398.db2.gz KPKMBAXFRWNROT-UHFFFAOYSA-N 0 0 201.251 0.196 10 0 BCAERN Cc1cc(N2CCS(=O)(=O)CC2)ccc1N ZINC000036161176 132340189 /nfs/dbraw/zinc/34/01/89/132340189.db2.gz RZDRCGJQVBELOL-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN Cc1nc(N2CCN(C)CC2)nc(N)c1C ZINC000050847379 132359575 /nfs/dbraw/zinc/35/95/75/132359575.db2.gz LKPBLMLNCRDGTP-UHFFFAOYSA-N 0 0 221.308 0.427 10 0 BCAERN CCN(C)C(=O)N1C[C@H](CO)OC[C@H]1C ZINC000088093603 169682402 /nfs/dbraw/zinc/68/24/02/169682402.db2.gz RFLBNTFVOSVQDO-RKDXNWHRSA-N 0 0 216.281 0.140 10 0 BCAERN CCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000070502953 169725973 /nfs/dbraw/zinc/72/59/73/169725973.db2.gz VSXBXCIIZQALTO-IUCAKERBSA-N 0 0 228.292 0.437 10 0 BCAERN COC(=O)[C@H](CC(C)C)SC[C@@H](O)CO ZINC000505533310 533241483 /nfs/dbraw/zinc/24/14/83/533241483.db2.gz PUIZXENZJMAHSE-IUCAKERBSA-N 0 0 236.333 0.661 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(=O)NCC2CC2)O1 ZINC000179839924 322822091 /nfs/dbraw/zinc/82/20/91/322822091.db2.gz ZANNURIZNPTZIY-PSASIEDQSA-N 0 0 240.303 0.196 10 0 BCAERN COC(=O)CNC1CCC(C(=O)OC)CC1 ZINC000304622149 533535961 /nfs/dbraw/zinc/53/59/61/533535961.db2.gz PKFUWJBBASMOAM-UHFFFAOYSA-N 0 0 229.276 0.481 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)c2ccc[nH]c2=O)C1 ZINC000401744201 533669521 /nfs/dbraw/zinc/66/95/21/533669521.db2.gz KSVALPHRNSFOAB-RKDXNWHRSA-N 0 0 236.271 0.630 10 0 BCAERN Cc1cccc(N2C[C@H](C)NC(=O)N2)n1 ZINC000013759081 132244208 /nfs/dbraw/zinc/24/42/08/132244208.db2.gz VGSWWJUIJHMRJS-QMMMGPOBSA-N 0 0 206.249 0.813 10 0 BCAERN Cn1c(=O)c2ccccc2nc1N1CC[NH2+]CC1 ZINC000026467710 132293367 /nfs/dbraw/zinc/29/33/67/132293367.db2.gz BDHUCCOCUBXFJT-UHFFFAOYSA-N 0 0 244.298 0.343 10 0 BCAERN O=C1N[C@@H](CO)CN(c2ccccc2)N1 ZINC000027315713 132293486 /nfs/dbraw/zinc/29/34/86/132293486.db2.gz KWGIXVFJNNHVHD-MRVPVSSYSA-N 0 0 207.233 0.082 10 0 BCAERN COCc1cc(=O)[nH]c(N2CCC(=O)CC2)n1 ZINC000057329796 132300948 /nfs/dbraw/zinc/30/09/48/132300948.db2.gz LZDYNJJURORYTM-UHFFFAOYSA-N 0 0 237.259 0.086 10 0 BCAERN C[C@H]1CCCCN1c1nccc2n[nH]c(=O)n21 ZINC000057346082 132301042 /nfs/dbraw/zinc/30/10/42/132301042.db2.gz HHMBVAFIPULQGQ-QMMMGPOBSA-N 0 0 233.275 0.796 10 0 BCAERN CCCc1cc(=O)[nH]c(N2CCC(=O)CC2)n1 ZINC000057329513 132301263 /nfs/dbraw/zinc/30/12/63/132301263.db2.gz DUOPUXKYEPHLCI-UHFFFAOYSA-N 0 0 235.287 0.892 10 0 BCAERN C[C@H]1[C@H](O)CCCN1c1ncc(F)cn1 ZINC000294960303 132307896 /nfs/dbraw/zinc/30/78/96/132307896.db2.gz JYLLKCNHKLFUSV-IONNQARKSA-N 0 0 211.240 0.965 10 0 BCAERN CN1c2ccccc2O[C@H](CCO)C1=O ZINC000090729631 132311779 /nfs/dbraw/zinc/31/17/79/132311779.db2.gz FYKQIZZFKDQWFZ-SNVBAGLBSA-N 0 0 207.229 0.793 10 0 BCAERN Nc1cc(O)c(N2CCOCC2)cc1O ZINC000117822053 132312332 /nfs/dbraw/zinc/31/23/32/132312332.db2.gz PQBWZJVPHJIZDI-UHFFFAOYSA-N 0 0 210.233 0.517 10 0 BCAERN Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O ZINC000003630914 132315482 /nfs/dbraw/zinc/31/54/82/132315482.db2.gz NYIHIUHCYVISJZ-SSDOTTSWSA-N 0 0 218.212 0.906 10 0 BCAERN O=c1[nH]cnc2cc(N3CCOCC3)ncc21 ZINC000021166506 132332074 /nfs/dbraw/zinc/33/20/74/132332074.db2.gz WGFZNVYLFWTIBE-UHFFFAOYSA-N 0 0 232.243 0.155 10 0 BCAERN Nc1cc2c(cc1N1CCC(O)CC1)NC(=O)C2 ZINC000035061036 132337571 /nfs/dbraw/zinc/33/75/71/132337571.db2.gz OWZIHMBZPOMRBM-UHFFFAOYSA-N 0 0 247.298 0.725 10 0 BCAERN NC(=O)N1CCN(c2cccc(N)c2)CC1 ZINC000035367508 132338103 /nfs/dbraw/zinc/33/81/03/132338103.db2.gz GBVVXEZQIGXKNK-UHFFFAOYSA-N 0 0 220.276 0.470 10 0 BCAERN COc1nc(N2CCO[C@@H](C)C2)ccc1N ZINC000037066355 132343319 /nfs/dbraw/zinc/34/33/19/132343319.db2.gz SUGYNDMWBMZRAN-QMMMGPOBSA-N 0 0 223.276 0.898 10 0 BCAERN Cc1[nH]nc2c1ncnc2N1CCOCC1 ZINC000041528095 132350301 /nfs/dbraw/zinc/35/03/01/132350301.db2.gz SWAARROJPJEJDD-UHFFFAOYSA-N 0 0 219.248 0.498 10 0 BCAERN NC(=O)CC1CCN(c2ccc(N)nc2)CC1 ZINC000042427866 132352003 /nfs/dbraw/zinc/35/20/03/132352003.db2.gz KKIYTJZBZZMJLV-UHFFFAOYSA-N 0 0 234.303 0.756 10 0 BCAERN [NH3+][C@H]1CCCN(c2ncccc2C(=O)[O-])C1 ZINC000042430249 132352012 /nfs/dbraw/zinc/35/20/12/132352012.db2.gz ICCOBVZUGDNODW-QMMMGPOBSA-N 0 0 221.260 0.707 10 0 BCAERN NC(=O)[C@@H]1CCCCN1c1ncccc1N ZINC000044412554 132353999 /nfs/dbraw/zinc/35/39/99/132353999.db2.gz DWFJOZBUBXTKKZ-VIFPVBQESA-N 0 0 220.276 0.508 10 0 BCAERN Nc1cccc(N2CCS(=O)CC2)c1 ZINC000049692518 132356270 /nfs/dbraw/zinc/35/62/70/132356270.db2.gz IAGNJUPVSSSWHR-UHFFFAOYSA-N 0 0 210.302 0.838 10 0 BCAERN C[C@H](O)c1ccccc1N1C(=O)COCC1=O ZINC000049550820 132356284 /nfs/dbraw/zinc/35/62/84/132356284.db2.gz WOZNBSSRLUSQNK-QMMMGPOBSA-N 0 0 235.239 0.630 10 0 BCAERN Nc1ccc(N2CCS(=O)CC2)cn1 ZINC000049692514 132356327 /nfs/dbraw/zinc/35/63/27/132356327.db2.gz ADKCXVDJRFPPFR-UHFFFAOYSA-N 0 0 211.290 0.233 10 0 BCAERN O=C1CN(c2cccc(Cl)c2)CC(=O)N1 ZINC000049819864 132358248 /nfs/dbraw/zinc/35/82/48/132358248.db2.gz AGYBCCCSVZLLLE-UHFFFAOYSA-N 0 0 224.647 0.803 10 0 BCAERN CN(C)c1ccc(N2CC(=O)NC(=O)C2)cc1 ZINC000049822824 132358267 /nfs/dbraw/zinc/35/82/67/132358267.db2.gz UFWMPJFPKVTZGP-UHFFFAOYSA-N 0 0 233.271 0.215 10 0 BCAERN C[C@@H](C(N)=O)N1CCCc2ccc(N)cc21 ZINC000051296640 132359868 /nfs/dbraw/zinc/35/98/68/132359868.db2.gz CMIALDCGOWKYAW-QMMMGPOBSA-N 0 0 219.288 0.895 10 0 BCAERN Cc1nc2c(nc(N)nc2N2CCOCC2)n1C ZINC000057279209 132365725 /nfs/dbraw/zinc/36/57/25/132365725.db2.gz FUAXPUJJAAWDTR-UHFFFAOYSA-N 0 0 248.290 0.091 10 0 BCAERN O=C1CNc2ccccc2N1CCCO ZINC000057927462 132366927 /nfs/dbraw/zinc/36/69/27/132366927.db2.gz HSNWMMWVJZZGAS-UHFFFAOYSA-N 0 0 206.245 0.828 10 0 BCAERN Nc1cnccc1N1C(=O)CCCC1=O ZINC000062726041 132388292 /nfs/dbraw/zinc/38/82/92/132388292.db2.gz SZQYERZMRUHGCL-UHFFFAOYSA-N 0 0 205.217 0.707 10 0 BCAERN CC1CC(=O)N(c2ccncc2N)C(=O)C1 ZINC000062726062 132388370 /nfs/dbraw/zinc/38/83/70/132388370.db2.gz BHLWCQHUSOOYFR-UHFFFAOYSA-N 0 0 219.244 0.953 10 0 BCAERN O=C1CNCCN1c1cc(F)ccc1F ZINC000070918422 132390847 /nfs/dbraw/zinc/39/08/47/132390847.db2.gz KEYMVEQYBXDDNT-UHFFFAOYSA-N 0 0 212.199 0.901 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC2CCC(O)CC2)O1 ZINC000087908490 133541099 /nfs/dbraw/zinc/54/10/99/133541099.db2.gz YTPNBXTUDUZQIH-AGVGLQIMSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC(=O)CC2)O1 ZINC000088141408 133551782 /nfs/dbraw/zinc/55/17/82/133551782.db2.gz KJCTTWBIQRDSLN-SCZZXKLOSA-N 0 0 211.261 0.745 10 0 BCAERN NC(=O)[C@H]1CSCCN1C(=O)C1CC1 ZINC000334354790 133624129 /nfs/dbraw/zinc/62/41/29/133624129.db2.gz CFRVREDLHVMCJN-SSDOTTSWSA-N 0 0 214.290 0.876 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)N2CCSCC2)C1 ZINC000334687494 133721883 /nfs/dbraw/zinc/72/18/83/133721883.db2.gz DHVGCTOPSVQBJI-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@]1(F)CCN(C(=O)[C@@]2(O)CCSC2)C1 ZINC000335938911 134013887 /nfs/dbraw/zinc/01/38/87/134013887.db2.gz DDBCUYGWMUAJCR-NXEZZACHSA-N 0 0 233.308 0.815 10 0 BCAERN CO[C@H]1C[C@@H](C(=O)N2CCC23CCC3)[N@H+](C)C1 ZINC000336022795 134056201 /nfs/dbraw/zinc/05/62/01/134056201.db2.gz XDEZCRJHMHMUJT-QWRGUYRKSA-N 0 0 238.331 0.861 10 0 BCAERN C[C@H]1CN(CCC2(O)CC2)C[C@H](C)S1=O ZINC000336086934 134077103 /nfs/dbraw/zinc/07/71/03/134077103.db2.gz JRZHHIPZUYUTLU-UWVGGRQHSA-N 0 0 231.361 0.743 10 0 BCAERN C[C@@H]1CN(CCC2(O)CC2)C[C@@H](C)S1=O ZINC000336086932 134077037 /nfs/dbraw/zinc/07/70/37/134077037.db2.gz JRZHHIPZUYUTLU-NXEZZACHSA-N 0 0 231.361 0.743 10 0 BCAERN OC[C@H]1C[C@H](F)CN1Cc1ccccn1 ZINC000336208744 134133422 /nfs/dbraw/zinc/13/34/22/134133422.db2.gz YUWCOMUBJUQWQU-GXSJLCMTSA-N 0 0 210.252 0.986 10 0 BCAERN O=C(Nc1ccccn1)[C@H]1CCc2n[nH]nc2C1 ZINC000170240738 134252023 /nfs/dbraw/zinc/25/20/23/134252023.db2.gz QSKYIXJVMGKUHT-QMMMGPOBSA-N 0 0 243.270 0.943 10 0 BCAERN CC(C)CNC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240121 134252104 /nfs/dbraw/zinc/25/21/04/134252104.db2.gz QRYCQJLBPDTAFO-MRVPVSSYSA-N 0 0 222.292 0.682 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177610383 134300893 /nfs/dbraw/zinc/30/08/93/134300893.db2.gz UGSPLJWKIANLQV-IWSPIJDZSA-N 0 0 220.276 0.885 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1CCCO1)C(C)C ZINC000178723301 134310564 /nfs/dbraw/zinc/31/05/64/134310564.db2.gz IIQKGXGTZVTXMA-DTWKUNHWSA-N 0 0 228.292 0.052 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H](C)CSC)C(C)C ZINC000178704067 134313047 /nfs/dbraw/zinc/31/30/47/134313047.db2.gz SQLZILWVFBXIAZ-RKDXNWHRSA-N 0 0 246.376 0.872 10 0 BCAERN C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H]1CNC(=O)C1 ZINC000221456479 134324689 /nfs/dbraw/zinc/32/46/89/134324689.db2.gz PEGSFMUTVAKJCW-BBBLOLIVSA-N 0 0 224.304 0.912 10 0 BCAERN NC(=O)CONC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000180370932 134326757 /nfs/dbraw/zinc/32/67/57/134326757.db2.gz HYJQZSAMFZHWKW-VHSXEESVSA-N 0 0 240.303 0.736 10 0 BCAERN O=C(NCCCO)c1ccc2c(c1)NC(=O)C2 ZINC000225636518 134356247 /nfs/dbraw/zinc/35/62/47/134356247.db2.gz FONCNTKYWQRWQJ-UHFFFAOYSA-N 0 0 234.255 0.293 10 0 BCAERN C[C@H](CO)N(C)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225663246 134356450 /nfs/dbraw/zinc/35/64/50/134356450.db2.gz FRGRDZYTAVQATE-MRVPVSSYSA-N 0 0 248.282 0.634 10 0 BCAERN C[C@@H]1C[C@@H](C)N(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000226139083 134359339 /nfs/dbraw/zinc/35/93/39/134359339.db2.gz ISILUHIGBXWASG-HLTSFMKQSA-N 0 0 210.277 0.379 10 0 BCAERN CCc1noc([C@H](C)N2C[C@H](O)C[C@@H]2CO)n1 ZINC000184740153 134366375 /nfs/dbraw/zinc/36/63/75/134366375.db2.gz RSGHQFUEZDNSJW-DJLDLDEBSA-N 0 0 241.291 0.121 10 0 BCAERN Cc1nsc(NC[C@@H]2CN(C)CCO2)n1 ZINC000085485885 134381640 /nfs/dbraw/zinc/38/16/40/134381640.db2.gz RJLFPGWXJXNWFX-MRVPVSSYSA-N 0 0 228.321 0.589 10 0 BCAERN CCC(CC)(CO)CNC(=O)N1CCOCC1 ZINC000229210922 134448577 /nfs/dbraw/zinc/44/85/77/134448577.db2.gz VSMVZVXXKGEGHD-UHFFFAOYSA-N 0 0 244.335 0.827 10 0 BCAERN Cc1ccc(CN2CCOC[C@@H]2C(N)=O)c(C)n1 ZINC000187394575 134465154 /nfs/dbraw/zinc/46/51/54/134465154.db2.gz YEHAGKQWOXNPGN-GFCCVEGCSA-N 0 0 249.314 0.385 10 0 BCAERN C[C@@H](C(=O)N1CCCNC(=O)[C@H]1C)C1CC1 ZINC000188852325 134538059 /nfs/dbraw/zinc/53/80/59/134538059.db2.gz UIBWYTBLMSNOQF-RKDXNWHRSA-N 0 0 224.304 0.770 10 0 BCAERN CCOCCNC(=O)[C@@H]1CCCO[C@@H]1C ZINC000188876385 134538314 /nfs/dbraw/zinc/53/83/14/134538314.db2.gz TYNCAFXZIPJKMJ-NXEZZACHSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1CC(=O)N(C)C1 ZINC000130713560 134622474 /nfs/dbraw/zinc/62/24/74/134622474.db2.gz RMMFBOWFULJGPI-OPRDCNLKSA-N 0 0 240.303 0.101 10 0 BCAERN COC[C@H](C)C(=O)N1[C@H](C)COC[C@@H]1C ZINC000131302254 134629074 /nfs/dbraw/zinc/62/90/74/134629074.db2.gz ZHYBBFXHMTWVKJ-LPEHRKFASA-N 0 0 215.293 0.905 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CCn2cccn2)O1 ZINC000154024665 134660487 /nfs/dbraw/zinc/66/04/87/134660487.db2.gz YLNFYCIXOKSZMW-QWRGUYRKSA-N 0 0 237.303 0.909 10 0 BCAERN CCOCC(=O)N1CCC[C@@H]1CCCO ZINC000052758003 134711107 /nfs/dbraw/zinc/71/11/07/134711107.db2.gz XFCUALLWMDLKHC-SNVBAGLBSA-N 0 0 215.293 0.786 10 0 BCAERN COC[C@@H](O)CN(C)c1ncc(F)cn1 ZINC000158610173 134742522 /nfs/dbraw/zinc/74/25/22/134742522.db2.gz RFGXROISBSKYNH-QMMMGPOBSA-N 0 0 215.228 0.059 10 0 BCAERN C[C@H](CO)NC(=O)N[C@H]1COc2ccccc21 ZINC000060587481 134794928 /nfs/dbraw/zinc/79/49/28/134794928.db2.gz VZRPHQSNMWRTSD-SCZZXKLOSA-N 0 0 236.271 0.800 10 0 BCAERN COC[C@H](C)C(=O)N1CCOC[C@]12CCOC2 ZINC000194424938 134823763 /nfs/dbraw/zinc/82/37/63/134823763.db2.gz BCOBMQSIPSWKJJ-CMPLNLGQSA-N 0 0 243.303 0.287 10 0 BCAERN CC1(C)[C@H](NC(=O)N2CCOCC2)C[C@@H]1O ZINC000168380403 134875256 /nfs/dbraw/zinc/87/52/56/134875256.db2.gz GHLOGTBVGGRTRN-BDAKNGLRSA-N 0 0 228.292 0.188 10 0 BCAERN CCN(C)C(=O)N[C@@H]1C[C@H](O)C1(C)C ZINC000168378849 134875479 /nfs/dbraw/zinc/87/54/79/134875479.db2.gz HWBRSZISSAFTFX-SFYZADRCSA-N 0 0 200.282 0.807 10 0 BCAERN CN(C)C(=O)NCC1(O)CCCCC1 ZINC000082275957 134948120 /nfs/dbraw/zinc/94/81/20/134948120.db2.gz VXCGSCVDMJOVRQ-UHFFFAOYSA-N 0 0 200.282 0.953 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCCO[C@H]1CCOC1 ZINC000246762137 134960905 /nfs/dbraw/zinc/96/09/05/134960905.db2.gz BVMDCDYYYHVPOA-VWYCJHECSA-N 0 0 242.319 0.890 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CC[C@@H](CCO)C2)CO1 ZINC000229516736 135014153 /nfs/dbraw/zinc/01/41/53/135014153.db2.gz TTXGITCTMIDDEF-VWYCJHECSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H](O)CN1CCO[C@@H](c2nccs2)C1 ZINC000248651353 135018820 /nfs/dbraw/zinc/01/88/20/135018820.db2.gz MVGJLZHJAKDKGN-DTWKUNHWSA-N 0 0 228.317 0.897 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N[C@H]1CCOC1 ZINC000249579836 135041548 /nfs/dbraw/zinc/04/15/48/135041548.db2.gz MXBYDLBFTWYKAU-LPEHRKFASA-N 0 0 213.277 0.707 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)N[C@H]1CCOC1 ZINC000250662505 135057269 /nfs/dbraw/zinc/05/72/69/135057269.db2.gz QMYNTBTWRRMKMY-LPEHRKFASA-N 0 0 228.292 0.236 10 0 BCAERN O=C([C@H]1[C@@H]2CCCC[C@@H]21)N1CCO[C@@H](CO)C1 ZINC000250885111 135060687 /nfs/dbraw/zinc/06/06/87/135060687.db2.gz WGKSVRGGIJLTKO-WYUUTHIRSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCN1CCCC1=O ZINC000077365105 135062630 /nfs/dbraw/zinc/06/26/30/135062630.db2.gz HPZJLQABIYAEJY-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)N(C)C ZINC000077366658 135063611 /nfs/dbraw/zinc/06/36/11/135063611.db2.gz VZLYZOIGCRYBRQ-IUCAKERBSA-N 0 0 200.282 0.184 10 0 BCAERN COC[C@H](C)CC(=O)NC[C@H]1CCC[C@H]1O ZINC000251463478 135069626 /nfs/dbraw/zinc/06/96/26/135069626.db2.gz CWVYHYUQDVWIAL-GMTAPVOTSA-N 0 0 229.320 0.936 10 0 BCAERN C[C@H](O)CN1CCN(CC(F)(F)F)C[C@@H]1C ZINC000252321724 135087993 /nfs/dbraw/zinc/08/79/93/135087993.db2.gz UMJMTRGTPOVXIE-IUCAKERBSA-N 0 0 240.269 0.936 10 0 BCAERN CCCCCNC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660070 135092791 /nfs/dbraw/zinc/09/27/91/135092791.db2.gz QTFHJQATASRTSU-NXEZZACHSA-N 0 0 249.376 0.768 10 0 BCAERN CC(C)[C@@H](C)NC(=O)CSC[C@H](O)CO ZINC000086660286 135092962 /nfs/dbraw/zinc/09/29/62/135092962.db2.gz BDIITTMNNZUXCH-RKDXNWHRSA-N 0 0 235.349 0.234 10 0 BCAERN CCCN(CCC)C(=O)CSC[C@@H](O)CO ZINC000086660798 135093305 /nfs/dbraw/zinc/09/33/05/135093305.db2.gz XJBYDYMTWNTVTJ-JTQLQIEISA-N 0 0 249.376 0.721 10 0 BCAERN C[C@H](CO)NC(=O)[C@H]1CCCO[C@@H]1C ZINC000253280844 135125488 /nfs/dbraw/zinc/12/54/88/135125488.db2.gz VYKBXPNHPUGSCN-HLTSFMKQSA-N 0 0 201.266 0.299 10 0 BCAERN CCN(C)C(=O)[C@H]1CCNCC1(F)F ZINC000261528907 135154386 /nfs/dbraw/zinc/15/43/86/135154386.db2.gz WJJFRKSNOOSEGC-SSDOTTSWSA-N 0 0 206.236 0.710 10 0 BCAERN Nc1ncc(CN2C[C@@H](F)C[C@@H]2CO)s1 ZINC000261531768 135160844 /nfs/dbraw/zinc/16/08/44/135160844.db2.gz HUQDAJLVDDRIAW-NKWVEPMBSA-N 0 0 231.296 0.630 10 0 BCAERN C[C@@H]1CCCCN1Cc1noc(CN)n1 ZINC000261537643 135174283 /nfs/dbraw/zinc/17/42/83/135174283.db2.gz VYJNLJYEFMPGMI-MRVPVSSYSA-N 0 0 210.281 0.903 10 0 BCAERN C[C@H](NC(=O)[C@H](N)C(F)(F)F)C1CC1 ZINC000261538621 135176235 /nfs/dbraw/zinc/17/62/35/135176235.db2.gz YSVJDIWOFONSSF-NJGYIYPDSA-N 0 0 210.199 0.791 10 0 BCAERN C[C@@H](NC(=O)[C@H](N)C(F)(F)F)C1CC1 ZINC000261538623 135176399 /nfs/dbraw/zinc/17/63/99/135176399.db2.gz YSVJDIWOFONSSF-XINAWCOVSA-N 0 0 210.199 0.791 10 0 BCAERN C[C@@H]1C[C@H](C)N(Cc2noc(CN)n2)C1 ZINC000261538610 135176701 /nfs/dbraw/zinc/17/67/01/135176701.db2.gz YSJWKKYGLFEVPI-SFYZADRCSA-N 0 0 210.281 0.759 10 0 BCAERN CN(Cc1noc(CN)n1)C[C@@H]1CCCCO1 ZINC000261540732 135180306 /nfs/dbraw/zinc/18/03/06/135180306.db2.gz HMUYDLJGBDNWRT-VIFPVBQESA-N 0 0 240.307 0.529 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)CC(C)(C)O1 ZINC000261543463 135183843 /nfs/dbraw/zinc/18/38/43/135183843.db2.gz SSRWEBUZSIFITB-MRVPVSSYSA-N 0 0 240.307 0.528 10 0 BCAERN COC[C@@H](C)NC(=O)[C@H]1CC(F)(F)CN1 ZINC000261556815 135196973 /nfs/dbraw/zinc/19/69/73/135196973.db2.gz WJMWODIISPVTKF-RNFRBKRXSA-N 0 0 222.235 0.135 10 0 BCAERN C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000261559399 135200483 /nfs/dbraw/zinc/20/04/83/135200483.db2.gz ZARSTNDZHRFJRY-PRJMDXOYSA-N 0 0 218.247 0.756 10 0 BCAERN N[C@H](C(=O)NC[C@H]1CCOC1)C(F)(F)F ZINC000261578574 135219742 /nfs/dbraw/zinc/21/97/42/135219742.db2.gz LSQXKMIIKVQZSI-PHDIDXHHSA-N 0 0 226.198 0.029 10 0 BCAERN C[C@@H]1CCN(Cc2noc(CN)n2)[C@H]1C ZINC000261597512 135237003 /nfs/dbraw/zinc/23/70/03/135237003.db2.gz ZDVJOQYSSFMJND-SFYZADRCSA-N 0 0 210.281 0.759 10 0 BCAERN C[C@@H]1COC[C@H](C)N1Cc1noc(CN)n1 ZINC000261658604 135243478 /nfs/dbraw/zinc/24/34/78/135243478.db2.gz GTOWZCLSBUFSEV-OCAPTIKFSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261805735 135254145 /nfs/dbraw/zinc/25/41/45/135254145.db2.gz OLOVULMNRNLKBD-UMNHJUIQSA-N 0 0 240.347 0.855 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261805732 135254451 /nfs/dbraw/zinc/25/44/51/135254451.db2.gz OLOVULMNRNLKBD-JFGNBEQYSA-N 0 0 240.347 0.855 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)C[C@H]1CCCO1 ZINC000261852206 135257241 /nfs/dbraw/zinc/25/72/41/135257241.db2.gz BHLDFSDOHJUGRQ-MXWKQRLJSA-N 0 0 242.319 0.001 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261881429 135259652 /nfs/dbraw/zinc/25/96/52/135259652.db2.gz FJRWCVPVIVIOJF-BBBLOLIVSA-N 0 0 212.293 0.232 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCS[C@@H](C)C1 ZINC000261897954 135261016 /nfs/dbraw/zinc/26/10/16/135261016.db2.gz HHKATVGVECWSHG-AEJSXWLSSA-N 0 0 244.360 0.327 10 0 BCAERN Cc1cccc(CNC(=O)[C@H]2NCCO[C@@H]2C)c1 ZINC000261991460 135269566 /nfs/dbraw/zinc/26/95/66/135269566.db2.gz SUVUCKNHCASJFC-YPMHNXCESA-N 0 0 248.326 0.988 10 0 BCAERN CCN(CC(C)C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261997058 135270420 /nfs/dbraw/zinc/27/04/20/135270420.db2.gz UDXJUMQRGJGJFT-MNOVXSKESA-N 0 0 228.336 0.868 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000262034938 135274977 /nfs/dbraw/zinc/27/49/77/135274977.db2.gz XVQJOIFFWWPZLO-KKOKHZNYSA-N 0 0 240.347 0.868 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)Nc1cccc(O)c1 ZINC000262082366 135277399 /nfs/dbraw/zinc/27/73/99/135277399.db2.gz CMXQDRDGNDASOP-KCJUWKMLSA-N 0 0 236.271 0.708 10 0 BCAERN CC(C)C1(CNC(=O)[C@H]2NCCO[C@@H]2C)CC1 ZINC000262119286 135279362 /nfs/dbraw/zinc/27/93/62/135279362.db2.gz FVAXRUXKBJFRNG-MNOVXSKESA-N 0 0 240.347 0.916 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@](C)(O)C1CC1 ZINC000342585625 135292520 /nfs/dbraw/zinc/29/25/20/135292520.db2.gz MDKMZWDOWIMNFH-OVYXKVPISA-N 0 0 213.277 0.441 10 0 BCAERN CC[N@H+](CC(=O)[O-])C1CC(NC(=O)C(C)C)C1 ZINC000262750534 135316214 /nfs/dbraw/zinc/31/62/14/135316214.db2.gz XYKFKBQGTMISJX-UHFFFAOYSA-N 0 0 242.319 0.696 10 0 BCAERN O=C(N[C@H]1CCCOCC1)[C@@H]1CC(F)(F)CN1 ZINC000262972116 135325877 /nfs/dbraw/zinc/32/58/77/135325877.db2.gz LYRQWQUOIPIJCB-IUCAKERBSA-N 0 0 248.273 0.669 10 0 BCAERN Cc1ocnc1CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000263215116 135339992 /nfs/dbraw/zinc/33/99/92/135339992.db2.gz KVBXGFHJNXBPDT-SSDOTTSWSA-N 0 0 245.229 0.596 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CC(F)(F)CN2)CCCO1 ZINC000263219929 135340040 /nfs/dbraw/zinc/34/00/40/135340040.db2.gz LRXJHDZRCPUMLK-IUCAKERBSA-N 0 0 248.273 0.621 10 0 BCAERN CN(C)S(=O)(=O)N[C@H]1COc2ccccc21 ZINC000074913220 135390247 /nfs/dbraw/zinc/39/02/47/135390247.db2.gz UJAZPWIJUFUARV-VIFPVBQESA-N 0 0 242.300 0.516 10 0 BCAERN CC[C@H]1CCCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000079339724 135396514 /nfs/dbraw/zinc/39/65/14/135396514.db2.gz BSWNWFUKXLAZTG-VHSXEESVSA-N 0 0 241.335 0.228 10 0 BCAERN CC[C@@H]1CCCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000079339727 135396518 /nfs/dbraw/zinc/39/65/18/135396518.db2.gz BSWNWFUKXLAZTG-ZJUUUORDSA-N 0 0 241.335 0.228 10 0 BCAERN CC[C@]1(C)CCN(C(=O)[C@H]2COCCN2)C1 ZINC000334903420 135405124 /nfs/dbraw/zinc/40/51/24/135405124.db2.gz LBRCYJPCJBAJIW-ZYHUDNBSSA-N 0 0 226.320 0.623 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCOCC2)CC[C@H]1O ZINC000164592326 135411407 /nfs/dbraw/zinc/41/14/07/135411407.db2.gz IKMHAQIERDZCNT-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CC(C)(F)F ZINC000335702089 135422636 /nfs/dbraw/zinc/42/26/36/135422636.db2.gz XGCQKMONMNBSHW-NKWVEPMBSA-N 0 0 234.246 0.815 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)on1 ZINC000335849422 135423444 /nfs/dbraw/zinc/42/34/44/135423444.db2.gz NVMROZCUJTUUPF-HTQZYQBOSA-N 0 0 237.259 0.380 10 0 BCAERN CO[C@H](C)CN(C)C(=O)[C@@]1(OC)CCOC1 ZINC000343948740 135456626 /nfs/dbraw/zinc/45/66/26/135456626.db2.gz KCFYVRNOXWHVLG-MWLCHTKSSA-N 0 0 231.292 0.285 10 0 BCAERN CO[C@]1(C(=O)NCC(C)C)CCOC1 ZINC000352215656 135500115 /nfs/dbraw/zinc/50/01/15/135500115.db2.gz AIVUOAXIERISHR-SNVBAGLBSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@H](O)CNC(=O)N1CCC(C)CC1 ZINC000088255778 135517643 /nfs/dbraw/zinc/51/76/43/135517643.db2.gz WDVKNTMWLKKEGF-VIFPVBQESA-N 0 0 200.282 0.809 10 0 BCAERN O=C(NC[C@H](O)C1CC1)c1cnn2ccncc12 ZINC000231910045 135640906 /nfs/dbraw/zinc/64/09/06/135640906.db2.gz OHKNQAPNKPPUIM-NSHDSACASA-N 0 0 246.270 0.230 10 0 BCAERN O=C(N1CCCC[C@@H]1C(F)F)[C@@]1(O)CCOC1 ZINC000334582093 135756918 /nfs/dbraw/zinc/75/69/18/135756918.db2.gz WBKDPWWAYKFICZ-LDYMZIIASA-N 0 0 249.257 0.784 10 0 BCAERN CC1(C)CC(=O)CN1C(=O)[C@@H]1CCCC(=O)N1 ZINC000334920903 135842206 /nfs/dbraw/zinc/84/22/06/135842206.db2.gz HVSFJWYWTLXIAW-VIFPVBQESA-N 0 0 238.287 0.235 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2C[C@@H]2C2CC2)C1 ZINC000345306174 135895846 /nfs/dbraw/zinc/89/58/46/135895846.db2.gz KGBVJXNSBNFWFY-KKOKHZNYSA-N 0 0 239.315 0.641 10 0 BCAERN CCc1nnc(CN[C@H]2CCO[C@H]2C)n1C ZINC000348152408 136040121 /nfs/dbraw/zinc/04/01/21/136040121.db2.gz PKXVUSIFVWRYGO-IUCAKERBSA-N 0 0 224.308 0.645 10 0 BCAERN CC(C)CCOCCNC(=O)c1nc(N)n[nH]1 ZINC000055169616 166874951 /nfs/dbraw/zinc/87/49/51/166874951.db2.gz WIIHQWNJXPGJIH-UHFFFAOYSA-N 0 0 241.295 0.179 10 0 BCAERN C[C@@H](O)CN(C)S(=O)(=O)c1ccc(O)cc1 ZINC000051840611 322852170 /nfs/dbraw/zinc/85/21/70/322852170.db2.gz QNQAZZVSTZHGBN-MRVPVSSYSA-N 0 0 245.300 0.394 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)n1C ZINC000281645727 397756122 /nfs/dbraw/zinc/75/61/22/397756122.db2.gz AZXALSIWSOATSN-NXEZZACHSA-N 0 0 249.314 0.730 10 0 BCAERN CC[C@@H](SC[C@H](O)CO)C(=O)OC ZINC000177433681 397794114 /nfs/dbraw/zinc/79/41/14/397794114.db2.gz DKMXCEQAMFEFLV-RNFRBKRXSA-N 0 0 208.279 0.024 10 0 BCAERN Cc1nn(C[C@H](O)CO)cc1Br ZINC000306618047 397941456 /nfs/dbraw/zinc/94/14/56/397941456.db2.gz RRZNQYOQFXLUPE-LURJTMIESA-N 0 0 235.081 0.307 10 0 BCAERN N[C@]1(c2nccs2)CCCS(=O)(=O)C1 ZINC000068940892 397942645 /nfs/dbraw/zinc/94/26/45/397942645.db2.gz KVCFYSOFPDHFCO-MRVPVSSYSA-N 0 0 232.330 0.506 10 0 BCAERN CNC(=O)N1CC[C@](C)(C(N)=S)C1 ZINC000575462029 397942745 /nfs/dbraw/zinc/94/27/45/397942745.db2.gz GMYYMNUDSPRQHD-QMMMGPOBSA-N 0 0 201.295 0.324 10 0 BCAERN C[C@@H]1CC[N@H+](Cc2cn[nH]c2)[C@H]1C(=O)[O-] ZINC000307016320 397968999 /nfs/dbraw/zinc/96/89/99/397968999.db2.gz UYDOTMHNJCUDKK-VXNVDRBHSA-N 0 0 209.249 0.705 10 0 BCAERN CC[C@@]1(C)NC(=O)N(CCCO)C1=O ZINC000035117088 171208941 /nfs/dbraw/zinc/20/89/41/171208941.db2.gz VRQFZQCKBQRYOY-SECBINFHSA-N 0 0 200.238 0.089 10 0 BCAERN COC[C@@H](C)C(=O)N1CCNC(=O)C1(C)C ZINC000110706488 397905100 /nfs/dbraw/zinc/90/51/00/397905100.db2.gz QCPGXXXXMAOXGC-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN Cc1cccc(C)c1C(=O)N[C@@H]1CCNC1=O ZINC000616962187 397913823 /nfs/dbraw/zinc/91/38/23/397913823.db2.gz GSHZFMCNOUKKAY-SNVBAGLBSA-N 0 0 232.283 0.922 10 0 BCAERN CCCC1(C(=O)N[C@@H]2CCNC2=O)CC1 ZINC000616962272 397914086 /nfs/dbraw/zinc/91/40/86/397914086.db2.gz ITMOUUWMZHNWSI-MRVPVSSYSA-N 0 0 210.277 0.571 10 0 BCAERN Cc1cscc1C(=O)N[C@@H]1CCNC1=O ZINC000616962344 397914612 /nfs/dbraw/zinc/91/46/12/397914612.db2.gz KPDPAHVAVOSKJL-MRVPVSSYSA-N 0 0 224.285 0.675 10 0 BCAERN [NH3+][C@@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000001584091 397917871 /nfs/dbraw/zinc/91/78/71/397917871.db2.gz JAZXSGCVIRTMDJ-QMMMGPOBSA-N 0 0 247.247 0.011 10 0 BCAERN O=C1NCC[C@H]1n1cc(Br)cn1 ZINC000575462820 397964329 /nfs/dbraw/zinc/96/43/29/397964329.db2.gz CGTBZLARFPNAJZ-ZCFIWIBFSA-N 0 0 230.065 0.707 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2nc[nH]n2)CC1 ZINC000616686247 397926717 /nfs/dbraw/zinc/92/67/17/397926717.db2.gz HEZSNMPXLUCMRN-QMMMGPOBSA-N 0 0 240.263 0.725 10 0 BCAERN COC(=O)N1CCC(C(N)=S)CC1 ZINC000070663997 397991124 /nfs/dbraw/zinc/99/11/24/397991124.db2.gz IZMZNJSJTJVQFR-UHFFFAOYSA-N 0 0 202.279 0.751 10 0 BCAERN Cc1n[nH]cc1CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000087918044 397992679 /nfs/dbraw/zinc/99/26/79/397992679.db2.gz WKAWDTRUIAIFIP-XVKPBYJWSA-N 0 0 223.276 0.902 10 0 BCAERN COc1nsc(CNN)c1Br ZINC000575594298 397995272 /nfs/dbraw/zinc/99/52/72/397995272.db2.gz YFHXLQVGLSPGGV-UHFFFAOYSA-N 0 0 238.110 0.878 10 0 BCAERN [NH3+][C@H](C[N-]C(=O)C(F)(F)F)[C@@H]1CCCO1 ZINC000307168000 397999800 /nfs/dbraw/zinc/99/98/00/397999800.db2.gz TUXSUSIONFFJDR-RITPCOANSA-N 0 0 226.198 0.171 10 0 BCAERN NC(=O)NC(=O)c1cccnc1Br ZINC000575597690 398013068 /nfs/dbraw/zinc/01/30/68/398013068.db2.gz PUFQEYUPKZLACS-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN NNC(=S)N[C@H]1CCCSCC1 ZINC000575519093 397976726 /nfs/dbraw/zinc/97/67/26/397976726.db2.gz ZYNSDCHDISOGOZ-LURJTMIESA-N 0 0 205.352 0.610 10 0 BCAERN Cc1ccnnc1-c1cnnc(NN)c1 ZINC000140947231 397982615 /nfs/dbraw/zinc/98/26/15/397982615.db2.gz PLPMLRRDHBFZLG-UHFFFAOYSA-N 0 0 202.221 0.528 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCC[C@@H](O)CC1 ZINC000307135354 397987035 /nfs/dbraw/zinc/98/70/35/397987035.db2.gz QQMCVKFRMNADSA-RKDXNWHRSA-N 0 0 201.266 0.696 10 0 BCAERN Cc1nnc(N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000083119450 398074519 /nfs/dbraw/zinc/07/45/19/398074519.db2.gz WZCFOFJKJXUNFY-ZCFIWIBFSA-N 0 0 233.318 0.446 10 0 BCAERN COC(=O)C1=C(C)N2CCC[C@]2(C(=O)CO)C1 ZINC000584658746 398082447 /nfs/dbraw/zinc/08/24/47/398082447.db2.gz MRXPSAUSCFYGEU-GFCCVEGCSA-N 0 0 239.271 0.233 10 0 BCAERN COC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116408059 398090052 /nfs/dbraw/zinc/09/00/52/398090052.db2.gz UPFXURZHOQUJEJ-VIFPVBQESA-N 0 0 223.276 0.382 10 0 BCAERN CC[C@H](C)NC(=O)CN(CC)CC(=O)[O-] ZINC000038017813 171324028 /nfs/dbraw/zinc/32/40/28/171324028.db2.gz LKYOYNLQUOPRMK-QMMMGPOBSA-N 0 0 216.281 0.308 10 0 BCAERN CC(C)NC(=O)CNC1=NC(C)(C)CS1 ZINC000036781976 167057665 /nfs/dbraw/zinc/05/76/65/167057665.db2.gz PWEVHRDCFQOBCK-UHFFFAOYSA-N 0 0 229.349 0.982 10 0 BCAERN CCCCn1nnnc1CSC[C@@H](O)CO ZINC000086660361 322869042 /nfs/dbraw/zinc/86/90/42/322869042.db2.gz FDBJSKUZFCZMBC-QMMMGPOBSA-N 0 0 246.336 0.060 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(O)CCCC2)O1 ZINC000087924121 322886448 /nfs/dbraw/zinc/88/64/48/322886448.db2.gz JMNWYBNPVQDZME-UWVGGRQHSA-N 0 0 227.304 0.975 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)c1ccco1 ZINC000074774556 487573330 /nfs/dbraw/zinc/57/33/30/487573330.db2.gz ZQZAODWTINZESO-SNVBAGLBSA-N 0 0 238.287 0.682 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)C(C)(C)[NH3+] ZINC000324353603 487580512 /nfs/dbraw/zinc/58/05/12/487580512.db2.gz PKIVJTRNKYGOHR-ZETCQYMHSA-N 0 0 202.298 0.247 10 0 BCAERN CC(C)OC[C@@H](O)CN[C@H](C)c1nncn1C ZINC000050418669 167261391 /nfs/dbraw/zinc/26/13/91/167261391.db2.gz NIPCWLXUFCOFLQ-ZJUUUORDSA-N 0 0 242.323 0.252 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C(N)=O ZINC000107258529 322912800 /nfs/dbraw/zinc/91/28/00/322912800.db2.gz SQGNCVVKJIZGLC-RNFRBKRXSA-N 0 0 232.255 0.819 10 0 BCAERN CCCNC(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000074904921 487590587 /nfs/dbraw/zinc/59/05/87/487590587.db2.gz WJFUWUNSOXOURM-MRVPVSSYSA-N 0 0 213.281 0.174 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)NC(C)(C)C ZINC000074902172 487592215 /nfs/dbraw/zinc/59/22/15/487592215.db2.gz UDUCFVFVHGFOJA-SNVBAGLBSA-N 0 0 243.351 0.757 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CN2CCC1CC2 ZINC000083927206 167319474 /nfs/dbraw/zinc/31/94/74/167319474.db2.gz KZOBODNMZRAYRO-SNVBAGLBSA-N 0 0 232.349 0.408 10 0 BCAERN CO[C@@H]1CCCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000662835226 409944318 /nfs/dbraw/zinc/94/43/18/409944318.db2.gz LONNJNGSCIXAOE-MNOVXSKESA-N 0 0 242.319 0.002 10 0 BCAERN CO[C@H]1CCCN(C(=O)[C@H]2COCCN2)CC1 ZINC000662835233 409944575 /nfs/dbraw/zinc/94/45/75/409944575.db2.gz LONNJNGSCIXAOE-WDEREUQCSA-N 0 0 242.319 0.002 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC(C)(C)CO ZINC000119620939 410137336 /nfs/dbraw/zinc/13/73/36/410137336.db2.gz TZHLFBJHWPAZDI-BDAKNGLRSA-N 0 0 215.293 0.546 10 0 BCAERN Cc1nnsc1CN[C@@H]1CCCNC1=O ZINC000309009225 410196977 /nfs/dbraw/zinc/19/69/77/410196977.db2.gz WBAJZJKDSAAOJY-SSDOTTSWSA-N 0 0 226.305 0.215 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)(C)C ZINC000309131463 410259814 /nfs/dbraw/zinc/25/98/14/410259814.db2.gz FRONCOMDQXYOQO-VIFPVBQESA-N 0 0 233.308 0.426 10 0 BCAERN CCN(CC)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000113298902 169754793 /nfs/dbraw/zinc/75/47/93/169754793.db2.gz WGXJUPFCTWXWFD-VIFPVBQESA-N 0 0 237.307 0.644 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1ccc(N)n1 ZINC000037418880 169758409 /nfs/dbraw/zinc/75/84/09/169758409.db2.gz NXHJJUZMNLZCRO-QMMMGPOBSA-N 0 0 210.281 0.895 10 0 BCAERN CC(C)(C)CC(C)(C)NC(=O)[C@@H](N)CC(N)=O ZINC000037630285 166553118 /nfs/dbraw/zinc/55/31/18/166553118.db2.gz OOIRJEZCHVOTIL-QMMMGPOBSA-N 0 0 243.351 0.520 10 0 BCAERN CC(C)(C)OC(=O)N1[C@@H]2C[C@H]1C(=O)NC2 ZINC000095707221 166658909 /nfs/dbraw/zinc/65/89/09/166658909.db2.gz FMTWZULNMBYWPQ-RQJHMYQMSA-N 0 0 212.249 0.494 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccnc2cccnc21 ZINC000393681746 410755364 /nfs/dbraw/zinc/75/53/64/410755364.db2.gz QGIISRZAAXHMCB-LLVKDONJSA-N 0 0 242.282 0.742 10 0 BCAERN CC[NH+](CC)CCCNC(=O)N[C@@H](C)C(=O)[O-] ZINC000002426336 169774155 /nfs/dbraw/zinc/77/41/55/169774155.db2.gz AYDLOYFPYMXONB-VIFPVBQESA-N 0 0 245.323 0.491 10 0 BCAERN OC[C@H]1COCCN1CCOCC1CCCC1 ZINC000661563576 410839664 /nfs/dbraw/zinc/83/96/64/410839664.db2.gz YDMWGIJZWBPDOB-ZDUSSCGKSA-N 0 0 243.347 0.886 10 0 BCAERN CC(C)CNC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040168699 166990934 /nfs/dbraw/zinc/99/09/34/166990934.db2.gz NYIXVPNMAIXMLV-MRVPVSSYSA-N 0 0 232.305 0.252 10 0 BCAERN CC(C)[N@@H+]1CC[C@](C(=O)[O-])(N(C)C)C1 ZINC000045660137 167027610 /nfs/dbraw/zinc/02/76/10/167027610.db2.gz PJYMSUXHKFYWTI-JTQLQIEISA-N 0 0 200.282 0.486 10 0 BCAERN CC(C)N1C[C@H](C(=O)Nc2ncc[nH]2)CC1=O ZINC000070156114 167030260 /nfs/dbraw/zinc/03/02/60/167030260.db2.gz NAEVJZPMECSXNL-MRVPVSSYSA-N 0 0 236.275 0.027 10 0 BCAERN CC(C)NC(=O)C[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000062876629 167050920 /nfs/dbraw/zinc/05/09/20/167050920.db2.gz AVPYFXZHPJOTRX-LBPRGKRZSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)NC(=O)CNc1ncccc1N ZINC000037504575 167062463 /nfs/dbraw/zinc/06/24/63/167062463.db2.gz LVHKUQCJHYLDGX-UHFFFAOYSA-N 0 0 208.265 0.600 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000336561635 167077713 /nfs/dbraw/zinc/07/77/13/167077713.db2.gz KBSAJYURZCWYBN-SFYZADRCSA-N 0 0 213.281 0.361 10 0 BCAERN CC(C)NC(=O)Nc1ncnc2n[nH]cc21 ZINC000089222849 167079833 /nfs/dbraw/zinc/07/98/33/167079833.db2.gz PWRPOZTYZRYFDY-UHFFFAOYSA-N 0 0 220.236 0.883 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062870419 167095805 /nfs/dbraw/zinc/09/58/05/167095805.db2.gz GSCYFOBZTLZROI-GFCCVEGCSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCN(C2CC2)C1 ZINC000061991252 167137409 /nfs/dbraw/zinc/13/74/09/167137409.db2.gz IISOLWCADSTJLX-NSHDSACASA-N 0 0 212.293 0.676 10 0 BCAERN CC(C)OCCCNC(=O)c1nonc1N ZINC000054432160 167220975 /nfs/dbraw/zinc/22/09/75/167220975.db2.gz GHGOBRYCJLYZOK-UHFFFAOYSA-N 0 0 228.252 0.197 10 0 BCAERN CC(C)OC[C@H](O)CN[C@@H](C)c1nncn1C ZINC000050418664 167270255 /nfs/dbraw/zinc/27/02/55/167270255.db2.gz NIPCWLXUFCOFLQ-VHSXEESVSA-N 0 0 242.323 0.252 10 0 BCAERN CC(C)Oc1c(O)cccc1S(N)(=O)=O ZINC000095710573 167283801 /nfs/dbraw/zinc/28/38/01/167283801.db2.gz PVFYHUMPQQRQMT-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)Oc1ccc(C(=O)C(O)O)cc1 ZINC000095093498 167290674 /nfs/dbraw/zinc/29/06/74/167290674.db2.gz LAMJKHPTURWQMV-UHFFFAOYSA-N 0 0 210.229 0.967 10 0 BCAERN CC(C)Oc1ccc(O)cc1S(N)(=O)=O ZINC000095710775 167297651 /nfs/dbraw/zinc/29/76/51/167297651.db2.gz WMHSRYPLBNFCGV-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC(C(N)=O)CC1 ZINC000011957134 167344675 /nfs/dbraw/zinc/34/46/75/167344675.db2.gz HIZSFHAGLRVCIR-VIFPVBQESA-N 0 0 228.292 0.293 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCN(C2CC2)CC1 ZINC000042490602 167344679 /nfs/dbraw/zinc/34/46/79/167344679.db2.gz UZAAXNZSOUVMEO-NSHDSACASA-N 0 0 226.320 0.876 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCS(=O)(=O)C1 ZINC000011802872 167344863 /nfs/dbraw/zinc/34/48/63/167344863.db2.gz UGPGZXBYBQNISD-BDAKNGLRSA-N 0 0 249.332 0.215 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1C(N)=O ZINC000042405327 167345444 /nfs/dbraw/zinc/34/54/44/167345444.db2.gz LFWDIJSNZFDQQI-BDAKNGLRSA-N 0 0 228.292 0.435 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H](C)N1CCN(C)CC1 ZINC000112858816 167377334 /nfs/dbraw/zinc/37/73/34/167377334.db2.gz AREQYBTYGRMRGD-VXGBXAGGSA-N 0 0 241.379 0.783 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)N(C)CC(=O)[O-] ZINC000049230360 167396005 /nfs/dbraw/zinc/39/60/05/167396005.db2.gz FHUMRTVNCYIGIG-SECBINFHSA-N 0 0 245.323 0.299 10 0 BCAERN CC(C)[C@@H]([NH2+][C@@H]1CN2CCC1CC2)C(=O)[O-] ZINC000043430354 167434971 /nfs/dbraw/zinc/43/49/71/167434971.db2.gz NCBPEVUYPFNYQQ-GHMZBOCLSA-N 0 0 226.320 0.779 10 0 BCAERN CC(C)c1n[nH]c(C(=O)NCc2cc[nH]n2)c1N ZINC000050321355 167550934 /nfs/dbraw/zinc/55/09/34/167550934.db2.gz UUPAWNYIOCBGTJ-UHFFFAOYSA-N 0 0 248.290 0.768 10 0 BCAERN CO[C@@H]1CCC[C@H]1OC(=O)[C@@H]1COCCN1C ZINC000108177108 411142981 /nfs/dbraw/zinc/14/29/81/411142981.db2.gz LMYIYXHTJKSFGO-HBNTYKKESA-N 0 0 243.303 0.428 10 0 BCAERN CN(C)c1nccc(N2CCCCN2)n1 ZINC000400633730 411157033 /nfs/dbraw/zinc/15/70/33/411157033.db2.gz HNTSHFOEOLNWAG-UHFFFAOYSA-N 0 0 207.281 0.647 10 0 BCAERN c1nc2ncnc(N3CCCCN3)c2[nH]1 ZINC000400623856 411157802 /nfs/dbraw/zinc/15/78/02/411157802.db2.gz DKDFIGOUIPBYDI-UHFFFAOYSA-N 0 0 204.237 0.458 10 0 BCAERN C[C@H](NC(=O)Cn1cnnn1)c1cccs1 ZINC000043545011 411121851 /nfs/dbraw/zinc/12/18/51/411121851.db2.gz JYHGUFIOFOASBD-ZETCQYMHSA-N 0 0 237.288 0.612 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CCC(=O)NC1 ZINC000047983856 411170618 /nfs/dbraw/zinc/17/06/18/411170618.db2.gz ONFXDSRUTLKCOK-RKDXNWHRSA-N 0 0 212.293 0.673 10 0 BCAERN N#Cc1cc(NCC[C@@H]2CCCO2)ncn1 ZINC000380537533 411212365 /nfs/dbraw/zinc/21/23/65/411212365.db2.gz GGLVPDVGGFZETF-JTQLQIEISA-N 0 0 218.260 1.329 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H](C)NS(C)(=O)=O ZINC000049037012 411223113 /nfs/dbraw/zinc/22/31/13/411223113.db2.gz VIWIXVXRNFNGHE-YUMQZZPRSA-N 0 0 236.337 0.085 10 0 BCAERN CC(=O)N1CCCO[C@@H](n2ccc(N)n2)C1 ZINC000616654484 411232114 /nfs/dbraw/zinc/23/21/14/411232114.db2.gz FFDPIEIRXHPPDK-SNVBAGLBSA-N 0 0 224.264 0.233 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)C1CCCCC1 ZINC000049498404 411237913 /nfs/dbraw/zinc/23/79/13/411237913.db2.gz WWIYLHNHTLIBFH-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN COC[C@H](C)NC(=O)[C@H]1CC(F)(F)CN1 ZINC000309532835 411165986 /nfs/dbraw/zinc/16/59/86/411165986.db2.gz WJMWODIISPVTKF-NKWVEPMBSA-N 0 0 222.235 0.135 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1cc(N)n[nH]1 ZINC000616657762 411261763 /nfs/dbraw/zinc/26/17/63/411261763.db2.gz GLGICBFZDMHECG-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN CC/C=C(\C)C(=O)N1CCO[C@@H](CO)C1 ZINC000269200697 167831988 /nfs/dbraw/zinc/83/19/88/167831988.db2.gz RFUMCQVQFJAQKV-WXLQGSQKSA-N 0 0 213.277 0.562 10 0 BCAERN Nc1nnc(CN2CC[C@@H](F)C2)s1 ZINC000575518446 411283765 /nfs/dbraw/zinc/28/37/65/411283765.db2.gz WRIIKAQXAQHWRY-RXMQYKEDSA-N 0 0 202.258 0.664 10 0 BCAERN NC1N=NC(=S)N1C1CC(F)(F)C1 ZINC000575481495 411285343 /nfs/dbraw/zinc/28/53/43/411285343.db2.gz GMIXSFABSRHIKP-UHFFFAOYSA-N 0 0 206.221 1.119 10 0 BCAERN COC(=O)N1CCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616643088 411260979 /nfs/dbraw/zinc/26/09/79/411260979.db2.gz AFTARYVFIVNTGH-ZETCQYMHSA-N 0 0 226.236 0.132 10 0 BCAERN CC1(C)CN(C(=O)[C@H]2CNC(=O)C2)CCCO1 ZINC000370903630 167950602 /nfs/dbraw/zinc/95/06/02/167950602.db2.gz FZNIGFAICBVBOA-SECBINFHSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]([NH3+])COC)[C@H](CC)CO1 ZINC000403827688 411360919 /nfs/dbraw/zinc/36/09/19/411360919.db2.gz OZQLVAVHSQMFNW-MXWKQRLJSA-N 0 0 244.335 0.376 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)[C@@H](C)CO1 ZINC000403947455 411368465 /nfs/dbraw/zinc/36/84/65/411368465.db2.gz KRMIBFGPEYBYHL-IVZWLZJFSA-N 0 0 240.303 0.148 10 0 BCAERN O=S(=O)(C[C@@H]1CCCO1)NCc1cn[nH]c1 ZINC000063156408 411344444 /nfs/dbraw/zinc/34/44/44/411344444.db2.gz QBJHECCFODZEER-VIFPVBQESA-N 0 0 245.304 0.008 10 0 BCAERN CC1(C)[C@H]2C[C@@H](O)[C@]1(C)C[C@]21NC(=O)NC1=O ZINC000039281265 168013156 /nfs/dbraw/zinc/01/31/56/168013156.db2.gz NVIMIVRBISDUQK-DOZNWIKDSA-N 0 0 238.287 0.382 10 0 BCAERN CC1(CS(=O)(=O)N2CC[C@H](F)C2)COC1 ZINC000336302546 168051792 /nfs/dbraw/zinc/05/17/92/168051792.db2.gz NLUIAPTXHMPZFV-QMMMGPOBSA-N 0 0 237.296 0.397 10 0 BCAERN CC1(NC(=O)C2=NNC(=O)CC2)CCCC1 ZINC000042188195 168054195 /nfs/dbraw/zinc/05/41/95/168054195.db2.gz YQYPJGCSNKGARE-UHFFFAOYSA-N 0 0 223.276 0.701 10 0 BCAERN CC1=C(C(=O)N[C@H]2CCC(=O)NC2)CCC1 ZINC000333022641 168079364 /nfs/dbraw/zinc/07/93/64/168079364.db2.gz FMJPVDZLUCUPHP-VIFPVBQESA-N 0 0 222.288 0.882 10 0 BCAERN CC1=C(C)CN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000280201090 168083548 /nfs/dbraw/zinc/08/35/48/168083548.db2.gz IYFCVUDESUCUJT-SNVBAGLBSA-N 0 0 222.288 0.691 10 0 BCAERN CC1=CC(=O)N(c2ccc(N)nc2)C1=O ZINC000061680661 168092873 /nfs/dbraw/zinc/09/28/73/168092873.db2.gz HVHGRAPUEYIRNL-UHFFFAOYSA-N 0 0 203.201 0.483 10 0 BCAERN CC1=C[C@](O)(C(F)(F)F)N(C(N)=O)N1 ZINC000034558444 168134096 /nfs/dbraw/zinc/13/40/96/168134096.db2.gz RTCNUKYHTIROLE-YFKPBYRVSA-N 0 0 211.143 0.398 10 0 BCAERN CC1=NN(C[C@H](C)C(N)=S)C(=O)CC1 ZINC000028101991 168134143 /nfs/dbraw/zinc/13/41/43/168134143.db2.gz MISUUNIXGMMAMT-LURJTMIESA-N 0 0 213.306 0.907 10 0 BCAERN CC1CCC(CNC(=O)[C@H](N)CC(N)=O)CC1 ZINC000063146319 168154669 /nfs/dbraw/zinc/15/46/69/168154669.db2.gz ZGFMDEQFJJNZOQ-UDNWOFFPSA-N 0 0 241.335 0.132 10 0 BCAERN C[C@H]([NH2+]C1(CO)CCC(C)CC1)C(=O)[O-] ZINC000053117874 168156298 /nfs/dbraw/zinc/15/62/98/168156298.db2.gz HBJFKYYRKWTBML-YUCVTWSNSA-N 0 0 215.293 0.990 10 0 BCAERN C[C@H]([NH2+]CC(=O)NC1CCC(C)CC1)C(=O)[O-] ZINC000035387118 168161642 /nfs/dbraw/zinc/16/16/42/168161642.db2.gz BTCILUKYIPUKBH-KYHHOPLUSA-N 0 0 242.319 0.744 10 0 BCAERN CC1CCN(C(=O)c2ccc(N)nn2)CC1 ZINC000050696814 168176259 /nfs/dbraw/zinc/17/62/59/168176259.db2.gz PPSPOMVMOZHBSB-UHFFFAOYSA-N 0 0 220.276 0.931 10 0 BCAERN CCC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000117286541 168220849 /nfs/dbraw/zinc/22/08/49/168220849.db2.gz OEFBFYMQHHREEK-SNVBAGLBSA-N 0 0 214.309 0.576 10 0 BCAERN CCC(=O)N1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000020180602 168220913 /nfs/dbraw/zinc/22/09/13/168220913.db2.gz FGGANGBSAZAYLG-MRVPVSSYSA-N 0 0 214.265 0.014 10 0 BCAERN CCC(=O)Nc1cc2c(cc1N)OCC(=O)N2 ZINC000037408915 168243379 /nfs/dbraw/zinc/24/33/79/168243379.db2.gz ZOKOAWWQYRDPSH-UHFFFAOYSA-N 0 0 235.243 0.948 10 0 BCAERN CCC(=O)OCC(O)COC(=O)CC ZINC000005459238 168249544 /nfs/dbraw/zinc/24/95/44/168249544.db2.gz BQNHSMJWMBBIEQ-UHFFFAOYSA-N 0 0 204.222 0.254 10 0 BCAERN CCC(=O)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000039093973 168252997 /nfs/dbraw/zinc/25/29/97/168252997.db2.gz GIKIMXSSRAWNRJ-SSDOTTSWSA-N 0 0 217.265 0.851 10 0 BCAERN CCC(=O)c1nc(C)c(S(N)(=O)=O)s1 ZINC000238850649 168258521 /nfs/dbraw/zinc/25/85/21/168258521.db2.gz CIHUROGDNYJNOM-UHFFFAOYSA-N 0 0 234.302 0.692 10 0 BCAERN CCC(C)(C)NC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042705047 168289837 /nfs/dbraw/zinc/28/98/37/168289837.db2.gz NCTBUGOBPXOGSP-SECBINFHSA-N 0 0 244.335 0.944 10 0 BCAERN CCN(CCO)c1ccc2c(c1)NC(=O)[C@@H]2O ZINC000037900331 169860528 /nfs/dbraw/zinc/86/05/28/169860528.db2.gz HECLRDYXVGHJNH-LLVKDONJSA-N 0 0 236.271 0.491 10 0 BCAERN CC(C)N1CCO[C@H](Nc2cc[nH]n2)C1 ZINC000616649708 411412736 /nfs/dbraw/zinc/41/27/36/411412736.db2.gz ZZDAKIATRYTOJY-JTQLQIEISA-N 0 0 210.281 0.888 10 0 BCAERN O=S1(=O)CC[C@@H](n2nccc2Cl)C1 ZINC000137311223 411431587 /nfs/dbraw/zinc/43/15/87/411431587.db2.gz SQJIFTZLIXIDOO-ZCFIWIBFSA-N 0 0 220.681 0.896 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]1CCCCO ZINC000070618084 411431558 /nfs/dbraw/zinc/43/15/58/411431558.db2.gz AVIFUTNPHFBCSR-SNVBAGLBSA-N 0 0 201.266 0.698 10 0 BCAERN Cn1ccc([C@@H](O)[C@H]2CSCCO2)n1 ZINC000231970917 411434815 /nfs/dbraw/zinc/43/48/15/411434815.db2.gz VZELPSHGFFIVIR-RKDXNWHRSA-N 0 0 214.290 0.586 10 0 BCAERN CS(=O)(=O)N1CCC(c2cc(N)n[nH]2)CC1 ZINC000204749580 411444916 /nfs/dbraw/zinc/44/49/16/411444916.db2.gz FLVVBVMBBNOYOF-UHFFFAOYSA-N 0 0 244.320 0.131 10 0 BCAERN CCN1C[C@@H](N)c2sccc2S1(=O)=O ZINC000058824830 170029261 /nfs/dbraw/zinc/02/92/61/170029261.db2.gz UNAVQBBPJCGGPH-ZCFIWIBFSA-N 0 0 232.330 0.772 10 0 BCAERN CCNC(=O)C1CN(C(=O)[C@@H]2CC[C@H](C)O2)C1 ZINC000119422157 170044164 /nfs/dbraw/zinc/04/41/64/170044164.db2.gz JQRZYVRJMIZQGK-WPRPVWTQSA-N 0 0 240.303 0.148 10 0 BCAERN CCNC(=O)CCN(CC)CC(=O)OC ZINC000049947571 170049934 /nfs/dbraw/zinc/04/99/34/170049934.db2.gz SYBSJLILDOCTAH-UHFFFAOYSA-N 0 0 216.281 0.008 10 0 BCAERN CCNC(=O)CN(C)C(=O)c1ccc(O)cc1 ZINC000049716964 170053931 /nfs/dbraw/zinc/05/39/31/170053931.db2.gz MFVSEBWLRILPSA-UHFFFAOYSA-N 0 0 236.271 0.600 10 0 BCAERN CCNC(=O)CN(C)c1ccc(N)nc1 ZINC000049726790 170054995 /nfs/dbraw/zinc/05/49/95/170054995.db2.gz KPIPZBARNDFHGQ-UHFFFAOYSA-N 0 0 208.265 0.236 10 0 BCAERN CCNC(=O)CN(CC)c1c(N)c(C)nn1C ZINC000042370328 170057503 /nfs/dbraw/zinc/05/75/03/170057503.db2.gz WRIVVXGWKWSORO-UHFFFAOYSA-N 0 0 239.323 0.273 10 0 BCAERN O=C1NCC[C@H]1NCc1ncc(Cl)s1 ZINC000657525104 411542683 /nfs/dbraw/zinc/54/26/83/411542683.db2.gz QBEHAYLCUBGLSZ-RXMQYKEDSA-N 0 0 231.708 0.775 10 0 BCAERN CCNC(=O)CN1CCC[C@@H](n2cncn2)C1 ZINC000171635579 170060477 /nfs/dbraw/zinc/06/04/77/170060477.db2.gz YUMKTDGWPPNWBB-SNVBAGLBSA-N 0 0 237.307 0.051 10 0 BCAERN O=C1NCC[C@H]1NCc1csc(C2CC2)n1 ZINC000657525487 411542865 /nfs/dbraw/zinc/54/28/65/411542865.db2.gz SIOYIMASNUTNKK-SECBINFHSA-N 0 0 237.328 0.999 10 0 BCAERN CCNC(=O)CNC(=O)c1c(C)cccc1N ZINC000036780149 170063408 /nfs/dbraw/zinc/06/34/08/170063408.db2.gz RXWRMEJCDPLXLA-UHFFFAOYSA-N 0 0 235.287 0.443 10 0 BCAERN CCNC(=O)CNC1=N[C@H](C)CS1 ZINC000036779937 170064312 /nfs/dbraw/zinc/06/43/12/170064312.db2.gz JMYMWNVPXVXCDJ-ZCFIWIBFSA-N 0 0 201.295 0.203 10 0 BCAERN CCNC(=O)CNc1ccc2c(c1)OCO2 ZINC000020056431 170066292 /nfs/dbraw/zinc/06/62/92/170066292.db2.gz YJFSPSCDQSYRNZ-UHFFFAOYSA-N 0 0 222.244 0.963 10 0 BCAERN CCNC(=O)CNc1ccc(OC)nc1 ZINC000020035038 170066330 /nfs/dbraw/zinc/06/63/30/170066330.db2.gz BLNNVPPFFYHCNJ-UHFFFAOYSA-N 0 0 209.249 0.638 10 0 BCAERN CCNC(=O)CNc1ccc(F)cc1N ZINC000036780231 170066783 /nfs/dbraw/zinc/06/67/83/170066783.db2.gz YLRKCJOSWHXXGY-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CCNC(=O)CNc1ccnc(Cl)n1 ZINC000051849557 170066921 /nfs/dbraw/zinc/06/69/21/170066921.db2.gz JHZIDZOEZWQOKX-UHFFFAOYSA-N 0 0 214.656 0.678 10 0 BCAERN CCNC(=O)COc1ccc(N)cc1F ZINC000037064927 170067536 /nfs/dbraw/zinc/06/75/36/170067536.db2.gz GONPZTQRBVVWJU-UHFFFAOYSA-N 0 0 212.224 0.923 10 0 BCAERN CCNC(=O)N1CCSC[C@H]1CO ZINC000306267056 170074688 /nfs/dbraw/zinc/07/46/88/170074688.db2.gz HJNCIZXSBUTLDU-SSDOTTSWSA-N 0 0 204.295 0.126 10 0 BCAERN CCNC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081528605 170083465 /nfs/dbraw/zinc/08/34/65/170083465.db2.gz VVFUXVBPZXTSGR-QMMMGPOBSA-N 0 0 223.280 0.741 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ccc(N)cn1 ZINC000049193652 170088984 /nfs/dbraw/zinc/08/89/84/170088984.db2.gz MAPGTEMKALWJGA-SSDOTTSWSA-N 0 0 208.265 0.600 10 0 BCAERN CCNC(=O)[C@@H](C)Nc1ncccc1N ZINC000042321030 170090271 /nfs/dbraw/zinc/09/02/71/170090271.db2.gz ZMNGDEUIWXJATH-SSDOTTSWSA-N 0 0 208.265 0.600 10 0 BCAERN CCNC(=O)[C@H](C)NCc1nccn1C(F)F ZINC000049202280 170095139 /nfs/dbraw/zinc/09/51/39/170095139.db2.gz YFOCKQSMLWRBKG-ZETCQYMHSA-N 0 0 246.261 0.892 10 0 BCAERN CCNC(=O)c1cc(N[C@@H](C)C(N)=O)ccn1 ZINC000035795458 170100727 /nfs/dbraw/zinc/10/07/27/170100727.db2.gz KTCDSKUAMXWKBX-ZETCQYMHSA-N 0 0 236.275 0.117 10 0 BCAERN CCNC(=O)c1ccc(N)c(N2CC[C@@H](O)C2)c1 ZINC000103955828 170102310 /nfs/dbraw/zinc/10/23/10/170102310.db2.gz WKTCTIZGMCMPET-SNVBAGLBSA-N 0 0 249.314 0.590 10 0 BCAERN CCNC(=O)c1cn(-c2ccc(=S)[nH]n2)cn1 ZINC000073666029 170104299 /nfs/dbraw/zinc/10/42/99/170104299.db2.gz GDJXQMWLWPGRRE-UHFFFAOYSA-N 0 0 249.299 0.701 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000061297346 170106249 /nfs/dbraw/zinc/10/62/49/170106249.db2.gz AOAXGOYWVSZNEH-MRVPVSSYSA-N 0 0 228.292 0.450 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1CSC[C@@H]1C(=O)[O-] ZINC000061297267 170107390 /nfs/dbraw/zinc/10/73/90/170107390.db2.gz HWBBJWKLPFZVLW-SSDOTTSWSA-N 0 0 246.332 0.361 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)N(CC)[C@@H](C)CC(=O)[O-] ZINC000061268471 170118514 /nfs/dbraw/zinc/11/85/14/170118514.db2.gz BSSGDRBJIPLKTL-ZJUUUORDSA-N 0 0 244.335 0.944 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)N(CC(=O)[O-])CC(C)C ZINC000062743363 170120940 /nfs/dbraw/zinc/12/09/40/170120940.db2.gz NQQSFUCXINZBAX-JTQLQIEISA-N 0 0 244.335 0.801 10 0 BCAERN CCNS(=O)(=O)c1cnc(N)c(C)c1 ZINC000098123993 170136910 /nfs/dbraw/zinc/13/69/10/170136910.db2.gz MZJLWEQWOUHBHJ-UHFFFAOYSA-N 0 0 215.278 0.270 10 0 BCAERN CCN[C@@H](C)c1nnc([C@@H]2COCCO2)o1 ZINC000055305939 170142763 /nfs/dbraw/zinc/14/27/63/170142763.db2.gz ILAIZHMVCAESOK-YUMQZZPRSA-N 0 0 227.264 0.828 10 0 BCAERN CCN[C@@H](NC(C)=O)C(=O)NCc1ccccc1 ZINC000026494184 170146670 /nfs/dbraw/zinc/14/66/70/170146670.db2.gz DOECPIYLTPSZTA-LBPRGKRZSA-N 0 0 249.314 0.375 10 0 BCAERN CCN[C@@]1(C(N)=O)COc2cc(O)ccc21 ZINC000037869501 170156571 /nfs/dbraw/zinc/15/65/71/170156571.db2.gz BTOSOSOFIVQACQ-NSHDSACASA-N 0 0 222.244 0.075 10 0 BCAERN CCN[C@H](c1cc[nH]n1)c1nccn1C ZINC000062779825 170163150 /nfs/dbraw/zinc/16/31/50/170163150.db2.gz PSDIIACWDXVDEC-SECBINFHSA-N 0 0 205.265 0.842 10 0 BCAERN CCNc1cc(C(=O)N2CCOCC2)ccn1 ZINC000050724602 170171345 /nfs/dbraw/zinc/17/13/45/170171345.db2.gz DSLYODLWZGVLEZ-UHFFFAOYSA-N 0 0 235.287 0.986 10 0 BCAERN CCNc1ccc(CS(N)(=O)=O)cc1 ZINC000037137157 170173377 /nfs/dbraw/zinc/17/33/77/170173377.db2.gz RCZKVLKTQSIMSK-UHFFFAOYSA-N 0 0 214.290 0.907 10 0 BCAERN CCNc1snnc1CN1CCC(O)CC1 ZINC000050792035 170179219 /nfs/dbraw/zinc/17/92/19/170179219.db2.gz RECBBTAIUCKYJA-UHFFFAOYSA-N 0 0 242.348 0.927 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@H]1CCC(=O)N1 ZINC000238852486 170185248 /nfs/dbraw/zinc/18/52/48/170185248.db2.gz GHAHXXGLSSQZAH-SSDOTTSWSA-N 0 0 243.259 0.007 10 0 BCAERN CCOC(=O)C(O)(C(=O)OCC)C(C)C ZINC000001601702 170188901 /nfs/dbraw/zinc/18/89/01/170188901.db2.gz DWBHBRAQKJBNSX-UHFFFAOYSA-N 0 0 218.249 0.500 10 0 in-vitro BCAERN CCOC(=O)C1=CNS(C)(=O)=CC1=O ZINC000100484087 170192428 /nfs/dbraw/zinc/19/24/28/170192428.db2.gz MPKGXLDRZGFYSY-AWEZNQCLSA-N 0 0 217.246 0.944 10 0 BCAERN CCOC(=O)CC[C@H](O)CC(=O)OCC ZINC000021991844 170211568 /nfs/dbraw/zinc/21/15/68/170211568.db2.gz FMPDXSYODLIBAI-QMMMGPOBSA-N 0 0 218.249 0.644 10 0 BCAERN CCOC(=O)CN(C)[C@@H](C)CC(=O)OC ZINC000050067150 170216186 /nfs/dbraw/zinc/21/61/86/170216186.db2.gz KNBPBRVGVPOUGB-QMMMGPOBSA-N 0 0 217.265 0.433 10 0 BCAERN CCOC(=O)C[C@H]1C[C@@H](CO)OC(C)(C)O1 ZINC000082045348 170234136 /nfs/dbraw/zinc/23/41/36/170234136.db2.gz CHYUYMSRHNTVHQ-BDAKNGLRSA-N 0 0 232.276 0.842 10 0 BCAERN CCOC(=O)Cc1c(N)ncnc1Cl ZINC000097758579 170235113 /nfs/dbraw/zinc/23/51/13/170235113.db2.gz VWKQPLPIQGMUAQ-UHFFFAOYSA-N 0 0 215.640 0.818 10 0 BCAERN CCOC(=O)Cc1cc(C=O)c(O)cn1 ZINC000095773925 170235373 /nfs/dbraw/zinc/23/53/73/170235373.db2.gz YQSBEBJNRWVQQE-UHFFFAOYSA-N 0 0 209.201 0.705 10 0 BCAERN CCOC(=O)Cc1nc(-c2cnccn2)no1 ZINC000020286807 170236079 /nfs/dbraw/zinc/23/60/79/170236079.db2.gz UJCARXQQGZUVKX-UHFFFAOYSA-N 0 0 234.215 0.632 10 0 BCAERN CCOC(=O)Cn1nc(SC)nc1N ZINC000039648880 170237889 /nfs/dbraw/zinc/23/78/89/170237889.db2.gz WRTBFUDKOPDHRE-UHFFFAOYSA-N 0 0 216.266 0.145 10 0 BCAERN CCOC(=O)N1CCN(C(=O)CCCO)CC1 ZINC000041290335 170239544 /nfs/dbraw/zinc/23/95/44/170239544.db2.gz BYNJGPMOBAZZBT-UHFFFAOYSA-N 0 0 244.291 0.060 10 0 BCAERN CCOC(=O)N1CC[NH+]([C@H](C)CC(=O)[O-])CC1 ZINC000049478261 170239724 /nfs/dbraw/zinc/23/97/24/170239724.db2.gz TVUUMOJJBCGSEP-SECBINFHSA-N 0 0 244.291 0.624 10 0 BCAERN CCOC(=O)N1CC[C@@H](C(=O)OC)C1 ZINC000088329826 170240089 /nfs/dbraw/zinc/24/00/89/170240089.db2.gz FEPWGCJDYYURLD-SSDOTTSWSA-N 0 0 201.222 0.638 10 0 BCAERN CCOC(=O)[C@@H](CC)N1CCC(=O)CC1 ZINC000074373941 170250185 /nfs/dbraw/zinc/25/01/85/170250185.db2.gz AOCZEHUDHUGDGT-SNVBAGLBSA-N 0 0 213.277 0.993 10 0 BCAERN CCOC(=O)[C@@H](CCOC[C@H]1CCCO1)NC ZINC000062543495 170251713 /nfs/dbraw/zinc/25/17/13/170251713.db2.gz WQUUYLOZGXNHDV-GHMZBOCLSA-N 0 0 245.319 0.723 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1ncc2ccccc21 ZINC000050528104 170253255 /nfs/dbraw/zinc/25/32/55/170253255.db2.gz UESUIERTDDVZBJ-JTQLQIEISA-N 0 0 233.271 0.927 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ncccc1C ZINC000038805424 170254024 /nfs/dbraw/zinc/25/40/24/170254024.db2.gz QCMZWBSUBGVLKN-VIFPVBQESA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccc(C)cn1 ZINC000038805174 170254044 /nfs/dbraw/zinc/25/40/44/170254044.db2.gz AGHHAXCNFWCJCE-JTQLQIEISA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1cnc(C)c1C ZINC000051928152 170254066 /nfs/dbraw/zinc/25/40/66/170254066.db2.gz QSBHZUQMIKHNPZ-VIFPVBQESA-N 0 0 211.265 0.390 10 0 BCAERN CCOC(=O)[C@@H](O)c1cnc(N)s1 ZINC000075602496 170256674 /nfs/dbraw/zinc/25/66/74/170256674.db2.gz RGKWRTIOCIJERP-YFKPBYRVSA-N 0 0 202.235 0.322 10 0 BCAERN CCOC(=O)[C@@H]1CC(=O)[C@@H](C)N1C(=O)OCC ZINC000098181411 170257475 /nfs/dbraw/zinc/25/74/75/170257475.db2.gz SEELXQWIIUINCX-SFYZADRCSA-N 0 0 243.259 0.738 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(=O)OCC)CCC1=O ZINC000039223912 170258916 /nfs/dbraw/zinc/25/89/16/170258916.db2.gz AOGHILIGDLQRGI-MRVPVSSYSA-N 0 0 243.259 0.597 10 0 BCAERN CCOC(=O)[C@@]1(C)C(=O)C(=O)O[C@H]1CC ZINC000038647084 170262679 /nfs/dbraw/zinc/26/26/79/170262679.db2.gz MDCJZBLMUIGLDD-QUBYGPBYSA-N 0 0 214.217 0.460 10 0 BCAERN CCOC(=O)[C@H](C)NCCn1ccnc1 ZINC000043637909 170267245 /nfs/dbraw/zinc/26/72/45/170267245.db2.gz OZZTXEIYHAPHQG-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)NC1CCCC1 ZINC000049372593 170267273 /nfs/dbraw/zinc/26/72/73/170267273.db2.gz DASJZXHTZVCSDT-VIFPVBQESA-N 0 0 242.319 0.586 10 0 BCAERN CCOC(=O)[C@H](C)NCCn1cc(C)cn1 ZINC000105881970 170267633 /nfs/dbraw/zinc/26/76/33/170267633.db2.gz ONWHWRQRXCOWAT-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)NCC(C)C ZINC000049372668 170268356 /nfs/dbraw/zinc/26/83/56/170268356.db2.gz CSTJEISGSJUANC-UWVGGRQHSA-N 0 0 244.335 0.688 10 0 BCAERN CCOC(=O)[C@H](CCOC1CCOCC1)NC ZINC000062541975 170273089 /nfs/dbraw/zinc/27/30/89/170273089.db2.gz AVWBDIKMZLHODX-NSHDSACASA-N 0 0 245.319 0.723 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccncc1C ZINC000003679967 170275125 /nfs/dbraw/zinc/27/51/25/170275125.db2.gz XSOCREUNSCLFQC-SNVBAGLBSA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@H]1CC(=O)CN1C(=O)OCC ZINC000001574414 170279338 /nfs/dbraw/zinc/27/93/38/170279338.db2.gz YNWLPGFCWNWIAV-MRVPVSSYSA-N 0 0 229.232 0.349 10 0 BCAERN CCOC(=O)[C@H]1CCCC[C@@]12NC(=O)NC2=O ZINC000005857612 170280072 /nfs/dbraw/zinc/28/00/72/170280072.db2.gz HSLTZBCHVYFTBO-RDDDGLTNSA-N 0 0 240.259 0.318 10 0 BCAERN CCOC(=O)c1cc(C=O)nc(OC)n1 ZINC000095757178 170291878 /nfs/dbraw/zinc/29/18/78/170291878.db2.gz DHZHQHLBISVADS-UHFFFAOYSA-N 0 0 210.189 0.474 10 0 BCAERN CCOC(=O)c1cc2c(N)ncnn2c1 ZINC000095835924 170293275 /nfs/dbraw/zinc/29/32/75/170293275.db2.gz KPUWCTNNESDMHH-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCOC(=O)c1cn2nc(N)sc2n1 ZINC000091305090 170300698 /nfs/dbraw/zinc/30/06/98/170300698.db2.gz FFIBSFQMVOGBKD-UHFFFAOYSA-N 0 0 212.234 0.550 10 0 BCAERN CCOC(=O)c1cccc2c1C(=O)C(=O)N2 ZINC000066338849 170299598 /nfs/dbraw/zinc/29/95/98/170299598.db2.gz HUWZZVKAIJRUNT-UHFFFAOYSA-N 0 0 219.196 0.998 10 0 BCAERN CCOC(=O)c1cccnc1N[C@H](C)C(N)=O ZINC000035795751 170300186 /nfs/dbraw/zinc/30/01/86/170300186.db2.gz JFCIETFJOJGPJY-SSDOTTSWSA-N 0 0 237.259 0.544 10 0 BCAERN CCOC(=O)c1cn2nc(OC)ccc2n1 ZINC000013207449 170300685 /nfs/dbraw/zinc/30/06/85/170300685.db2.gz YVBMMDKNWLPAHO-UHFFFAOYSA-N 0 0 221.216 0.915 10 0 BCAERN CCOC(=O)c1cnc(NN)nc1CC ZINC000039084149 170301670 /nfs/dbraw/zinc/30/16/70/170301670.db2.gz IKRXVWSIVLZAKH-UHFFFAOYSA-N 0 0 210.237 0.501 10 0 BCAERN CCOC(=O)c1cnn(-c2ncccn2)c1 ZINC000072190604 170303708 /nfs/dbraw/zinc/30/37/08/170303708.db2.gz WXAZYENCMMFIER-UHFFFAOYSA-N 0 0 218.216 0.839 10 0 BCAERN CCOC(=O)c1cnn(Cc2noc(C)n2)c1 ZINC000095348053 170304665 /nfs/dbraw/zinc/30/46/65/170304665.db2.gz FEQYDWBYGAHFPM-UHFFFAOYSA-N 0 0 236.231 0.800 10 0 BCAERN CCOC(=O)c1ncn2ccc(=O)[nH]c12 ZINC000029406748 170308874 /nfs/dbraw/zinc/30/88/74/170308874.db2.gz NJLWNXKFVAOSAA-UHFFFAOYSA-N 0 0 207.189 0.612 10 0 BCAERN CCOC(=O)c1ncnc2c1CC(=O)CC2 ZINC000095761633 170308885 /nfs/dbraw/zinc/30/88/85/170308885.db2.gz JDVGWBPJVRXZEC-UHFFFAOYSA-N 0 0 220.228 0.711 10 0 BCAERN CCOC1=NC(=O)C[C@H](C(=O)OC)S1 ZINC000039100323 170320832 /nfs/dbraw/zinc/32/08/32/170320832.db2.gz SEFIGAKTZWTHFN-RXMQYKEDSA-N 0 0 217.246 0.584 10 0 BCAERN CCOCC(C)(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000341030699 170353472 /nfs/dbraw/zinc/35/34/72/170353472.db2.gz HGNFYZGTLPXITO-QMMMGPOBSA-N 0 0 228.292 0.054 10 0 BCAERN CCOCCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000102849853 170358296 /nfs/dbraw/zinc/35/82/96/170358296.db2.gz CMBNHPKETKUZAT-JTQLQIEISA-N 0 0 243.303 0.967 10 0 BCAERN CCOCCCNC(=O)c1[nH]nc(CC)c1N ZINC000050306838 170379425 /nfs/dbraw/zinc/37/94/25/170379425.db2.gz ZBSMNKPYUHRXHE-UHFFFAOYSA-N 0 0 240.307 0.711 10 0 BCAERN CCOCCN(C)C(=O)c1c[nH]c(C)cc1=O ZINC000089373534 170387492 /nfs/dbraw/zinc/38/74/92/170387492.db2.gz OBSHFDSVGBBBSI-UHFFFAOYSA-N 0 0 238.287 0.792 10 0 BCAERN CCCc1nccnc1NCC(=O)N(C)C ZINC000663343127 411634274 /nfs/dbraw/zinc/63/42/74/411634274.db2.gz FALRJPFEBXOAKX-UHFFFAOYSA-N 0 0 222.292 0.929 10 0 BCAERN CCOC[C@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000355881387 170445516 /nfs/dbraw/zinc/44/55/16/170445516.db2.gz OYPKBTTUQBDNGZ-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN COc1cc(CN2C[C@H](OC)C[C@H]2CO)on1 ZINC000660509225 411595428 /nfs/dbraw/zinc/59/54/28/411595428.db2.gz ZKTCYPBYIFAVIN-DTWKUNHWSA-N 0 0 242.275 0.265 10 0 BCAERN COc1cc(CN2C[C@H](C)C[C@@H](O)C2)on1 ZINC000660758211 411621375 /nfs/dbraw/zinc/62/13/75/411621375.db2.gz NJMSHUWRDWGFKS-RKDXNWHRSA-N 0 0 226.276 0.886 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000340266392 170485667 /nfs/dbraw/zinc/48/56/67/170485667.db2.gz ZWGUTSOBFYCDOZ-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN CCO[C@@H]1O[C@H](C)C(=O)C[C@H]1[C@H](C)O ZINC000255989895 170495613 /nfs/dbraw/zinc/49/56/13/170495613.db2.gz NIHNRNCOXANYQN-PYHGXSLLSA-N 0 0 202.250 0.724 10 0 BCAERN CCNc1[nH+]ccc2[n-]nc(C(=O)OC)c21 ZINC000584619605 411649324 /nfs/dbraw/zinc/64/93/24/411649324.db2.gz HVKRHENPAXMDFV-UHFFFAOYSA-N 0 0 220.232 1.176 10 0 BCAERN Cc1cc2c(N[C@@H]3C[C@H]3CO)nccn2n1 ZINC000382109509 411663190 /nfs/dbraw/zinc/66/31/90/411663190.db2.gz DIOIJRLCRYWZTE-DTWKUNHWSA-N 0 0 218.260 0.830 10 0 BCAERN CCOc1cc(N2CCNC(=O)CC2)ccc1N ZINC000104250713 170524997 /nfs/dbraw/zinc/52/49/97/170524997.db2.gz AEHZVHKMOZDEPX-UHFFFAOYSA-N 0 0 249.314 0.994 10 0 BCAERN OC1CC(CNc2ccc3nncn3n2)C1 ZINC000528217571 411688089 /nfs/dbraw/zinc/68/80/89/411688089.db2.gz HSOLDEJMXHVQRN-UHFFFAOYSA-N 0 0 219.248 0.307 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ccnc(C2CC2)n1 ZINC000378792827 411689487 /nfs/dbraw/zinc/68/94/87/411689487.db2.gz OPCPFAKEHBGVID-DTWKUNHWSA-N 0 0 205.261 1.147 10 0 BCAERN O[C@H]1CCC[C@@H](Nc2ccc3nncn3n2)C1 ZINC000614307489 411698098 /nfs/dbraw/zinc/69/80/98/411698098.db2.gz MEKVORQLYMDXPK-BDAKNGLRSA-N 0 0 233.275 0.840 10 0 BCAERN Cc1cnn(CCNc2cc(C#N)cnn2)c1 ZINC000396924400 411739069 /nfs/dbraw/zinc/73/90/69/411739069.db2.gz QHCAUTUPCHVSLP-UHFFFAOYSA-N 0 0 228.259 0.965 10 0 BCAERN CCOn1nnc2c1Cc1cccnc1C2 ZINC000045284353 170607170 /nfs/dbraw/zinc/60/71/70/170607170.db2.gz DTGOGMUQJDDHTB-UHFFFAOYSA-N 0 0 216.244 0.617 10 0 BCAERN Cc1nc(C)c(F)c(NC[C@H](O)C2CC2)n1 ZINC000336682897 411759437 /nfs/dbraw/zinc/75/94/37/411759437.db2.gz DGLKLFZDEAMOSI-VIFPVBQESA-N 0 0 225.267 1.415 10 0 BCAERN CCS(=O)(=O)n1ccc(C(C)=O)c1 ZINC000077297036 170625424 /nfs/dbraw/zinc/62/54/24/170625424.db2.gz HVCDXFBUIWCEQQ-UHFFFAOYSA-N 0 0 201.247 0.889 10 0 BCAERN CCSCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000300913957 170628303 /nfs/dbraw/zinc/62/83/03/170628303.db2.gz KHCYIWCGRUDNCO-MRVPVSSYSA-N 0 0 230.333 0.382 10 0 BCAERN COc1nccc(NCc2cncs2)n1 ZINC000336661417 411779452 /nfs/dbraw/zinc/77/94/52/411779452.db2.gz CAIWSWVUEJVAFG-UHFFFAOYSA-N 0 0 222.273 1.554 10 0 BCAERN CC(C)OCCCN1CCOC[C@@H]1CO ZINC000661563081 411802863 /nfs/dbraw/zinc/80/28/63/411802863.db2.gz HERJFUYBIJKGNP-NSHDSACASA-N 0 0 217.309 0.495 10 0 BCAERN CC(C)(O)Cn1cc(Br)c(N)n1 ZINC000575453893 411865391 /nfs/dbraw/zinc/86/53/91/411865391.db2.gz UTWFUJPETPVGFP-UHFFFAOYSA-N 0 0 234.097 0.999 10 0 BCAERN CC[C@@](C)(O)CN(C)Cc1cn(C)nn1 ZINC000661746285 411865298 /nfs/dbraw/zinc/86/52/98/411865298.db2.gz YRHUJGBJKPQBPT-SNVBAGLBSA-N 0 0 212.297 0.408 10 0 BCAERN CC(C)N1CCO[C@H](n2ccc(N)n2)C1 ZINC000616648136 411865640 /nfs/dbraw/zinc/86/56/40/411865640.db2.gz RMFKGHHQRWVXSI-JTQLQIEISA-N 0 0 210.281 0.705 10 0 BCAERN CCOc1cc(N[C@@H]2CCNC2=O)nc(C)n1 ZINC000664136093 411866937 /nfs/dbraw/zinc/86/69/37/411866937.db2.gz VMNCUHZFDBYHEA-MRVPVSSYSA-N 0 0 236.275 0.484 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042706249 170744409 /nfs/dbraw/zinc/74/44/09/170744409.db2.gz LPXCJUSUABADNL-OPRDCNLKSA-N 0 0 244.335 0.942 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1c[nH]nc1N ZINC000616648260 411855340 /nfs/dbraw/zinc/85/53/40/411855340.db2.gz KMUXQKHRMBNVBR-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CCOC(=O)N1CC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616613126 411863092 /nfs/dbraw/zinc/86/30/92/411863092.db2.gz MUYSPXYOJOUBHQ-SSDOTTSWSA-N 0 0 224.264 0.938 10 0 BCAERN CO[C@@]1(C)C[C@H]1N1C(=S)N=NC1N ZINC000575458399 411899244 /nfs/dbraw/zinc/89/92/44/411899244.db2.gz QMFALRZBZFZTFX-FBCQKBJTSA-N 0 0 200.267 0.499 10 0 BCAERN C[C@H](CF)Nc1nc(N)ncc1Cl ZINC000575572884 411905156 /nfs/dbraw/zinc/90/51/56/411905156.db2.gz RKYZCUSKEXZGQF-SCSAIBSYSA-N 0 0 204.636 0.904 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ccc(N)nc1 ZINC000616636396 411909893 /nfs/dbraw/zinc/90/98/93/411909893.db2.gz MCRVJVSVJAGHOG-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCC[C@H](c2c[nH]nc2N)C1 ZINC000616617488 411910869 /nfs/dbraw/zinc/91/08/69/411910869.db2.gz QAQMKMYFFLMKPY-ZETCQYMHSA-N 0 0 224.264 0.938 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCc1nnc(N)o1 ZINC000336645550 411924042 /nfs/dbraw/zinc/92/40/42/411924042.db2.gz AUSVEFKKFJLIOV-NKWVEPMBSA-N 0 0 224.264 0.704 10 0 BCAERN C[C@H]1CN(C2COC2)CCN1c1ccc(N)nc1 ZINC000584628394 411929614 /nfs/dbraw/zinc/92/96/14/411929614.db2.gz NSNQWEAMPOEXAR-JTQLQIEISA-N 0 0 248.330 0.573 10 0 BCAERN C[C@H]1COC[C@@H]1N1C(=S)N=NC1N ZINC000575488468 411930407 /nfs/dbraw/zinc/93/04/07/411930407.db2.gz SGDNIROBFXNVFP-WHFBIAKZSA-N 0 0 200.267 0.356 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1c[nH]nc1N ZINC000616610152 411872298 /nfs/dbraw/zinc/87/22/98/411872298.db2.gz OADLKTGCHNCDOB-ZETCQYMHSA-N 0 0 230.293 0.088 10 0 BCAERN CC[C@@H](COC)NC(=O)[C@@]1(OC)CCOC1 ZINC000352979937 170845985 /nfs/dbraw/zinc/84/59/85/170845985.db2.gz BPRUEPUNZLHAKF-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN NC1N=NC(=S)N1CC1CSC1 ZINC000575489445 411971529 /nfs/dbraw/zinc/97/15/29/411971529.db2.gz DXYIOEFVQSLXKT-UHFFFAOYSA-N 0 0 202.308 0.512 10 0 BCAERN NC(=O)N1CCC(c2ccc(N)nc2)CC1 ZINC000616620484 411974071 /nfs/dbraw/zinc/97/40/71/411974071.db2.gz OABKRURZCPIFPS-UHFFFAOYSA-N 0 0 220.276 0.922 10 0 BCAERN NC(=O)N1CCC(c2ccnc(N)c2)CC1 ZINC000616619225 411974115 /nfs/dbraw/zinc/97/41/15/411974115.db2.gz CGSMGGOJEABGRH-UHFFFAOYSA-N 0 0 220.276 0.922 10 0 BCAERN NC(=O)N1CCCC[C@H](c2c[nH]nc2N)C1 ZINC000616628789 411976595 /nfs/dbraw/zinc/97/65/95/411976595.db2.gz RAPWEWNKWDEODG-ZETCQYMHSA-N 0 0 223.280 0.640 10 0 BCAERN NC(=O)N1CCC[C@@H]1c1ccnc(N)c1 ZINC000616631727 411977244 /nfs/dbraw/zinc/97/72/44/411977244.db2.gz GHNKDDSPOATQSE-MRVPVSSYSA-N 0 0 206.249 0.879 10 0 BCAERN NC(=O)N1CC[C@@H](c2ccnc(N)c2)C1 ZINC000616611900 411977416 /nfs/dbraw/zinc/97/74/16/411977416.db2.gz HNJIPWVFNPOCSM-MRVPVSSYSA-N 0 0 206.249 0.532 10 0 BCAERN OCC1CC(Nc2ccc3nccnc3n2)C1 ZINC000664645123 412004789 /nfs/dbraw/zinc/00/47/89/412004789.db2.gz LZZIZFNTJOHCSK-UHFFFAOYSA-N 0 0 230.271 0.581 10 0 BCAERN Cn1cc(-c2nc(N)n[nH]2)nc1Br ZINC000575458923 411949510 /nfs/dbraw/zinc/94/95/10/411949510.db2.gz FLJUGLRRSPHEKC-UHFFFAOYSA-N 0 0 243.068 0.550 10 0 BCAERN Nc1cc([C@H]2CCC[N@H+](CCO)C2)ccn1 ZINC000616618484 411949672 /nfs/dbraw/zinc/94/96/72/411949672.db2.gz WUVPARZDJPODQK-NSHDSACASA-N 0 0 221.304 0.836 10 0 BCAERN CC[C@@H]1CCN1C(=O)[C@H]1CSCN1C(C)=O ZINC000336585073 171019277 /nfs/dbraw/zinc/01/92/77/171019277.db2.gz JHIYRMDBFFZGIM-NXEZZACHSA-N 0 0 242.344 0.919 10 0 BCAERN CC[C@@H]1CN(C(=O)N2CCSCC2)C[C@@H]1O ZINC000336342470 171065124 /nfs/dbraw/zinc/06/51/24/171065124.db2.gz SVOXDRXPEILWNX-ZJUUUORDSA-N 0 0 244.360 0.858 10 0 BCAERN CC[C@@H]1CN(Cc2nnnn2C(C)C)C[C@@H]1O ZINC000341031589 171093454 /nfs/dbraw/zinc/09/34/54/171093454.db2.gz WHRWKFBAZOYCOC-ZJUUUORDSA-N 0 0 239.323 0.457 10 0 BCAERN CC[C@@H]1CN(Cc2nnnn2C(C)C)C[C@H]1O ZINC000341031579 171094076 /nfs/dbraw/zinc/09/40/76/171094076.db2.gz WHRWKFBAZOYCOC-NXEZZACHSA-N 0 0 239.323 0.457 10 0 BCAERN CC[C@@H]1COCCN1C(=O)C1([NH3+])CCCC1 ZINC000037479547 171102447 /nfs/dbraw/zinc/10/24/47/171102447.db2.gz NOFHCYYVKUITNO-SNVBAGLBSA-N 0 0 226.320 0.895 10 0 BCAERN CC[C@@H]1C[C@@H]1Nc1ncccc1S(N)(=O)=O ZINC000301306218 171124048 /nfs/dbraw/zinc/12/40/48/171124048.db2.gz UTSYOIBXMTVVOJ-SFYZADRCSA-N 0 0 241.316 0.939 10 0 BCAERN CC[C@@]1(C(C)=O)SCCS1(=O)=O ZINC000205005694 171197620 /nfs/dbraw/zinc/19/76/20/171197620.db2.gz VJRBJTAGOUWRLY-SSDOTTSWSA-N 0 0 208.304 0.843 10 0 BCAERN CC[C@@]1(C)NC(=O)N(C[C@@H](C)C(N)=S)C1=O ZINC000036678281 171209065 /nfs/dbraw/zinc/20/90/65/171209065.db2.gz ATECRHDJNGTXKZ-LHLIQPBNSA-N 0 0 243.332 0.629 10 0 BCAERN COC[C@H](OC)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000665068190 412077937 /nfs/dbraw/zinc/07/79/37/412077937.db2.gz OYGUTVWAAMAAHK-GUBZILKMSA-N 0 0 231.292 0.284 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)C[C@H]1CCC[NH2+]C1 ZINC000054309007 171236512 /nfs/dbraw/zinc/23/65/12/171236512.db2.gz AGRGVFFPHSYMSQ-NXEZZACHSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCOCC1(C)C ZINC000042462475 171237439 /nfs/dbraw/zinc/23/74/39/171237439.db2.gz QINIGHOAFUNASM-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[S@](=O)[C@@H](C)C1 ZINC000306953034 171237703 /nfs/dbraw/zinc/23/77/03/171237703.db2.gz HPJCXWIBPHTTDN-GIHMMQTOSA-N 0 0 219.306 0.302 10 0 BCAERN CC[C@H](C)N(C(C)=O)[C@@H]1CCS(=O)(=O)C1 ZINC000034387842 171301350 /nfs/dbraw/zinc/30/13/50/171301350.db2.gz HZKKFEWQSDWQSK-WCBMZHEXSA-N 0 0 233.333 0.821 10 0 BCAERN CC[C@H](C)N(C)S(=O)(=O)c1cnc(N)nc1 ZINC000050651437 171310104 /nfs/dbraw/zinc/31/01/04/171310104.db2.gz NTXXCPZWAALCAG-ZETCQYMHSA-N 0 0 244.320 0.478 10 0 BCAERN CC[C@H](C)NC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000336603616 171328075 /nfs/dbraw/zinc/32/80/75/171328075.db2.gz OJBNNEXQZJGRDF-KWQFWETISA-N 0 0 243.307 0.857 10 0 BCAERN CC[C@H](C)NC(=O)Cn1cccc(N)c1=O ZINC000050445512 171328636 /nfs/dbraw/zinc/32/86/36/171328636.db2.gz HSLIUUFCFKLRSD-QMMMGPOBSA-N 0 0 223.276 0.345 10 0 BCAERN CC[C@H](C)[NH2+][C@]1(C(=O)[O-])CN2CCC1CC2 ZINC000038066463 171349112 /nfs/dbraw/zinc/34/91/12/171349112.db2.gz BEMJODXHWSBLBZ-JOYOIKCWSA-N 0 0 226.320 0.924 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC(O)CC1 ZINC000019506272 171369369 /nfs/dbraw/zinc/36/93/69/171369369.db2.gz DCUMODJLLUODGW-WCBMZHEXSA-N 0 0 214.309 0.343 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC(=O)OC)C(C)C ZINC000037812921 171369569 /nfs/dbraw/zinc/36/95/69/171369569.db2.gz IPBRTCACGUQWRM-GXSJLCMTSA-N 0 0 244.335 0.770 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCCC[C@@H]1C(N)=O ZINC000037799441 171370310 /nfs/dbraw/zinc/37/03/10/171370310.db2.gz VSINVIPOFZXPSD-IVZWLZJFSA-N 0 0 241.335 0.226 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC)CC(=O)N(C)C ZINC000036200295 171370345 /nfs/dbraw/zinc/37/03/45/171370345.db2.gz HKIHDLMQOBOKPT-GXSJLCMTSA-N 0 0 243.351 0.297 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](NC(N)=O)[C@@H](C)CC ZINC000100216395 171373200 /nfs/dbraw/zinc/37/32/00/171373200.db2.gz PDBMPLSDFMOQQL-DJLDLDEBSA-N 0 0 229.324 0.984 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NCC(C)C ZINC000048090125 171373309 /nfs/dbraw/zinc/37/33/09/171373309.db2.gz SHMJYCJEDHEYIG-DTWKUNHWSA-N 0 0 229.324 0.842 10 0 BCAERN CC[C@H](NC(=O)c1cncc(Cl)c1)C(N)=O ZINC000295450441 171512900 /nfs/dbraw/zinc/51/29/00/171512900.db2.gz GIXJGDVDUOJDFS-QMMMGPOBSA-N 0 0 241.678 0.729 10 0 BCAERN CC[C@H]1C(=O)NCCN1Cc1cccnc1N ZINC000104133182 171603048 /nfs/dbraw/zinc/60/30/48/171603048.db2.gz GHHYYQPGLRWQHT-JTQLQIEISA-N 0 0 234.303 0.374 10 0 BCAERN CNc1nc(C)cc(C(=O)N2C[C@@H]3CCC[C@H]32)n1 ZINC000554514723 412315443 /nfs/dbraw/zinc/31/54/43/412315443.db2.gz OZUYKVVOBBCKBD-GXSJLCMTSA-N 0 0 246.314 1.451 10 0 BCAERN CNc1nnc(S[C@H]2CC[C@@H]2O)s1 ZINC000575593342 412323146 /nfs/dbraw/zinc/32/31/46/412323146.db2.gz BXZBJJHFLLVACW-WHFBIAKZSA-N 0 0 217.319 1.195 10 0 BCAERN O=C(N[C@H](CO)C1CCC1)[C@@H]1CC(F)(F)CN1 ZINC000662852538 412323306 /nfs/dbraw/zinc/32/33/06/412323306.db2.gz LMNOZFZOQUJHLY-DTWKUNHWSA-N 0 0 248.273 0.261 10 0 BCAERN CC(C)c1nccnc1NCCNC(=O)C1CC1 ZINC000350486197 412323789 /nfs/dbraw/zinc/32/37/89/412323789.db2.gz XZHBXCVFMKMPGU-UHFFFAOYSA-N 0 0 248.330 1.538 10 0 BCAERN CC(C)c1nccnc1N[C@@H]1CNC(=O)C1 ZINC000413243884 412323967 /nfs/dbraw/zinc/32/39/67/412323967.db2.gz WFOUOSAGJFUPHX-QMMMGPOBSA-N 0 0 220.276 0.900 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@@H]2COCCN2)O1 ZINC000662872180 412331175 /nfs/dbraw/zinc/33/11/75/412331175.db2.gz CMCREXDHPSTYRG-VWYCJHECSA-N 0 0 242.319 0.049 10 0 BCAERN O=C(NCC1=CCCC1)[C@@H]1COCCN1 ZINC000662916725 412344511 /nfs/dbraw/zinc/34/45/11/412344511.db2.gz WFRDQPNPNYYQHM-JTQLQIEISA-N 0 0 210.277 0.201 10 0 BCAERN CC[C@]1(c2ccc(N)cc2)CC(=O)NC1=O ZINC000005140044 171725697 /nfs/dbraw/zinc/72/56/97/171725697.db2.gz QPJZAHJMZUCFMF-GFCCVEGCSA-N 0 0 218.256 0.963 10 0 in-vivo BCAERN CCc1cccc(CN2CCOC[C@@H]2C(N)=O)c1 ZINC000189805750 171856611 /nfs/dbraw/zinc/85/66/11/171856611.db2.gz FSCWLLNNNXWCEO-CYBMUJFWSA-N 0 0 248.326 0.935 10 0 BCAERN CCc1ccccc1CN1CCOC[C@H]1C(N)=O ZINC000189311387 171879545 /nfs/dbraw/zinc/87/95/45/171879545.db2.gz ZHGKKXCWPKQEBN-ZDUSSCGKSA-N 0 0 248.326 0.935 10 0 BCAERN CCc1n[nH]c(C(=O)N[C@@H]2C[C@@H]2C)c1N ZINC000052268480 171934812 /nfs/dbraw/zinc/93/48/12/171934812.db2.gz YTDUOJWHSDXFCN-CAHLUQPWSA-N 0 0 208.265 0.693 10 0 BCAERN CCc1nc([C@@H](N)c2cnn(C)c2)no1 ZINC000036762563 172005080 /nfs/dbraw/zinc/00/50/80/172005080.db2.gz WVHFXALPZDBSJV-QMMMGPOBSA-N 0 0 207.237 0.414 10 0 BCAERN CCc1nc2cc(OC)ccc2[n+]([O-])n1 ZINC000035031316 172012701 /nfs/dbraw/zinc/01/27/01/172012701.db2.gz IWORLQXMJVIXIY-UHFFFAOYSA-N 0 0 205.217 0.834 10 0 BCAERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)NC ZINC000176141065 172013566 /nfs/dbraw/zinc/01/35/66/172013566.db2.gz JEHIHZDNZVKQAH-ZETCQYMHSA-N 0 0 223.280 0.604 10 0 BCAERN CCc1nc2n(n1)CCC[C@@H]2NC(=O)N(C)C ZINC000124146633 172013599 /nfs/dbraw/zinc/01/35/99/172013599.db2.gz KKVUNYKGGBANHE-QMMMGPOBSA-N 0 0 237.307 0.947 10 0 BCAERN CCc1ncc(C(=O)n2ccnc2)cn1 ZINC000073711709 172015942 /nfs/dbraw/zinc/01/59/42/172015942.db2.gz YLIUNWCWQOUTPE-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CCc1nccn1Cc1nnsc1N ZINC000050830061 172027303 /nfs/dbraw/zinc/02/73/03/172027303.db2.gz AHJWHZYDANDZKE-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN CCc1nccn1[C@@H]1CCCN(CC(N)=O)C1 ZINC000105896459 172029590 /nfs/dbraw/zinc/02/95/90/172029590.db2.gz OEDAOLKKGPMTOS-SNVBAGLBSA-N 0 0 236.319 0.568 10 0 BCAERN CCc1nn([C@H]2CCS(=O)(=O)C2)c(N)c1C ZINC000036938565 172045536 /nfs/dbraw/zinc/04/55/36/172045536.db2.gz CMTVRANKQGCANZ-QMMMGPOBSA-N 0 0 243.332 0.696 10 0 BCAERN CCc1nnc(CN(CCO)CC(F)F)n1C ZINC000194867354 172049026 /nfs/dbraw/zinc/04/90/26/172049026.db2.gz YHIAGXBUDJRCRP-UHFFFAOYSA-N 0 0 248.277 0.437 10 0 BCAERN CCc1nnc(NC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000223960297 172058077 /nfs/dbraw/zinc/05/80/77/172058077.db2.gz ZCIHJMWIFWIRIT-YFKPBYRVSA-N 0 0 240.288 0.175 10 0 BCAERN CCn1c2ccccc2c(=O)nc1NN ZINC000039428612 172146168 /nfs/dbraw/zinc/14/61/68/172146168.db2.gz ZISYLCCBIOESST-UHFFFAOYSA-N 0 0 204.233 0.702 10 0 BCAERN CCn1cc(N)cc1C(=O)N[C@@H](C)CO ZINC000036863059 172178706 /nfs/dbraw/zinc/17/87/06/172178706.db2.gz YOBNXMBLYOBFQE-ZETCQYMHSA-N 0 0 211.265 0.201 10 0 BCAERN CCn1cc(N)c(S(=O)(=O)N2CCCC2)n1 ZINC000070451474 172178803 /nfs/dbraw/zinc/17/88/03/172178803.db2.gz XEGDXIOGCYYBTP-UHFFFAOYSA-N 0 0 244.320 0.270 10 0 BCAERN CCn1cc(NC(=O)c2c[nH]nc2N)cn1 ZINC000035782001 172183718 /nfs/dbraw/zinc/18/37/18/172183718.db2.gz DRLFHSDPLPLYQQ-UHFFFAOYSA-N 0 0 220.236 0.461 10 0 BCAERN CCn1cc(S(=O)(=O)NC(C)C)c(N)n1 ZINC000037471430 172191486 /nfs/dbraw/zinc/19/14/86/172191486.db2.gz DNOWCKIAZLIRHN-UHFFFAOYSA-N 0 0 232.309 0.172 10 0 BCAERN CCn1cc(S(=O)(=O)N[C@@H]2C[C@@H]2C)c(N)n1 ZINC000052272363 172193144 /nfs/dbraw/zinc/19/31/44/172193144.db2.gz ZACVPLIXJMJDPW-NKWVEPMBSA-N 0 0 244.320 0.172 10 0 BCAERN CCn1cc([C@H]2CN(C[C@@H](C)O)CCO2)cn1 ZINC000192821502 172199708 /nfs/dbraw/zinc/19/97/08/172199708.db2.gz VSNFCEONNQXBJD-ZYHUDNBSSA-N 0 0 239.319 0.657 10 0 BCAERN CCn1ccnc(N[C@H](C)C(=O)N(C)C)c1=O ZINC000061764745 172211621 /nfs/dbraw/zinc/21/16/21/172211621.db2.gz KSDKWVWKWGQONP-MRVPVSSYSA-N 0 0 238.291 0.152 10 0 BCAERN CCn1ccnc(N[C@@H]2CCC[N@H+](C)C2)c1=O ZINC000061764420 172211815 /nfs/dbraw/zinc/21/18/15/172211815.db2.gz LYGSSTPXNRERHQ-SNVBAGLBSA-N 0 0 236.319 0.769 10 0 BCAERN CCn1ccnc(N[C@@H](C)c2nncn2C)c1=O ZINC000061766293 172211927 /nfs/dbraw/zinc/21/19/27/172211927.db2.gz IFJSAFQLKWNSNX-QMMMGPOBSA-N 0 0 248.290 0.565 10 0 BCAERN CCn1ccnc(N[C@@H]2CCCC[C@H]2O)c1=O ZINC000061766491 172212356 /nfs/dbraw/zinc/21/23/56/172212356.db2.gz VSODNFJVEVUBKC-NXEZZACHSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc1CN1C[C@H](OC)C[C@H]1CO ZINC000375254693 172222574 /nfs/dbraw/zinc/22/25/74/172222574.db2.gz OHUGEGPTWRXRAE-WDEREUQCSA-N 0 0 239.319 0.485 10 0 BCAERN CCn1ccnc1[C@H](NC)c1cn[nH]c1 ZINC000062779830 172230883 /nfs/dbraw/zinc/23/08/83/172230883.db2.gz PJJHACWSHYOOJZ-SECBINFHSA-N 0 0 205.265 0.935 10 0 BCAERN CCn1nnc2cc(C(=O)NCCO)ccc21 ZINC000035100827 172288108 /nfs/dbraw/zinc/28/81/08/172288108.db2.gz YWWAMPRZFUHTEO-UHFFFAOYSA-N 0 0 234.259 0.173 10 0 BCAERN CN(C(=O)C[NH3+])c1ccccc1C(=O)[O-] ZINC000040470346 172307662 /nfs/dbraw/zinc/30/76/62/172307662.db2.gz SFJCQTAXJODSEO-UHFFFAOYSA-N 0 0 208.217 0.306 10 0 BCAERN CN(C(=O)Cn1cnc(N)n1)c1ccccc1 ZINC000038038384 172317546 /nfs/dbraw/zinc/31/75/46/172317546.db2.gz OUHUQBITAUNKSR-UHFFFAOYSA-N 0 0 231.259 0.523 10 0 BCAERN CN(C(=O)[C@@](C)([NH3+])C1CC1)C(C)(C)C(=O)[O-] ZINC000061150747 172330715 /nfs/dbraw/zinc/33/07/15/172330715.db2.gz BRGJOIOALJEBGX-NSHDSACASA-N 0 0 228.292 0.435 10 0 BCAERN CN(C(=O)[C@H]1CCC[NH2+]C1)C(C)(C)C(=O)[O-] ZINC000061150791 172334111 /nfs/dbraw/zinc/33/41/11/172334111.db2.gz OVBZPXNVYLCYPN-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CN(C(=O)c1cccnc1N)C1CCOCC1 ZINC000050703783 172343151 /nfs/dbraw/zinc/34/31/51/172343151.db2.gz HGBBKKZYUWQGGM-UHFFFAOYSA-N 0 0 235.287 0.915 10 0 BCAERN CN(C(=O)c1ccon1)c1ccncc1N ZINC000044585145 172345344 /nfs/dbraw/zinc/34/53/44/172345344.db2.gz GTECHNCPUZMMEY-UHFFFAOYSA-N 0 0 218.216 0.928 10 0 BCAERN CN(C(=O)c1ccoc1)[C@H]1CCS(=O)(=O)C1 ZINC000023027815 172345583 /nfs/dbraw/zinc/34/55/83/172345583.db2.gz SABLHTXCWOBXGG-VIFPVBQESA-N 0 0 243.284 0.539 10 0 BCAERN CN(C(=O)c1csc(N)n1)C1CCOCC1 ZINC000055185684 172347289 /nfs/dbraw/zinc/34/72/89/172347289.db2.gz RDPYCHCAEFYUCK-UHFFFAOYSA-N 0 0 241.316 0.976 10 0 BCAERN CN(C)C(=O)CCNCC(=O)OC(C)(C)C ZINC000044992298 172360919 /nfs/dbraw/zinc/36/09/19/172360919.db2.gz JZNSJRYJARSFGZ-UHFFFAOYSA-N 0 0 230.308 0.396 10 0 BCAERN CN(C)C(=O)CN(C)c1ncnc(Cl)c1N ZINC000060837025 172364505 /nfs/dbraw/zinc/36/45/05/172364505.db2.gz BLILEZAYRFUTAN-UHFFFAOYSA-N 0 0 243.698 0.237 10 0 BCAERN CN(C)C(=O)CNC(=O)c1sccc1N ZINC000040302976 172370117 /nfs/dbraw/zinc/37/01/17/172370117.db2.gz QZKOJTYEVGBTJZ-UHFFFAOYSA-N 0 0 227.289 0.148 10 0 BCAERN CN(C)C(=O)COC(=O)c1ccc(N)cc1 ZINC000041041662 172372825 /nfs/dbraw/zinc/37/28/25/172372825.db2.gz WFHSXLXNMDXGMK-UHFFFAOYSA-N 0 0 222.244 0.514 10 0 BCAERN CN(C)C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000126756486 172377794 /nfs/dbraw/zinc/37/77/94/172377794.db2.gz ISDPXTLWJCDPJT-SNVBAGLBSA-N 0 0 237.307 0.672 10 0 BCAERN CN(C)C(=O)N1CC[C@H](O)C(C)(C)C1 ZINC000306733288 172378523 /nfs/dbraw/zinc/37/85/23/172378523.db2.gz SWFYISSINRRZKC-QMMMGPOBSA-N 0 0 200.282 0.761 10 0 BCAERN CN(C)C(=O)[C@H](O)c1ccc2c(c1)OCO2 ZINC000077335040 172386176 /nfs/dbraw/zinc/38/61/76/172386176.db2.gz WCQOWLFLWKSYBG-SNVBAGLBSA-N 0 0 223.228 0.537 10 0 BCAERN CN(C)C(=O)c1ccc(Br)nn1 ZINC000085345257 172388902 /nfs/dbraw/zinc/38/89/02/172388902.db2.gz YPUGBYYVNWOESA-UHFFFAOYSA-N 0 0 230.065 0.941 10 0 BCAERN C[NH+](C)CCCN1C[C@H](CC(=O)[O-])CC1=O ZINC000077342337 172436632 /nfs/dbraw/zinc/43/66/32/172436632.db2.gz JYVILIUXKXCPBZ-VIFPVBQESA-N 0 0 228.292 0.261 10 0 BCAERN C[NH+](C)C[C@@H]1CCn2ncc(C(=O)[O-])c2C1 ZINC000098096628 172489915 /nfs/dbraw/zinc/48/99/15/172489915.db2.gz LWFCVHLXKNMXBI-MRVPVSSYSA-N 0 0 223.276 0.705 10 0 BCAERN CN(C=O)[C@@H]1OC(=O)C(Cl)=C1Cl ZINC000100297141 172598168 /nfs/dbraw/zinc/59/81/68/172598168.db2.gz KQDFBJQGXQBAAZ-RXMQYKEDSA-N 0 0 210.016 0.647 10 0 BCAERN CN(CCC(N)=S)C(=O)c1ccncc1 ZINC000019834458 172680550 /nfs/dbraw/zinc/68/05/50/172680550.db2.gz PFRZKYLWHRBNJR-UHFFFAOYSA-N 0 0 223.301 0.830 10 0 BCAERN CN(CCO)c1cc2c(cc1N)CC(=O)N2 ZINC000035345494 172761613 /nfs/dbraw/zinc/76/16/13/172761613.db2.gz WPEVBBBQBAKPGW-UHFFFAOYSA-N 0 0 221.260 0.192 10 0 BCAERN CN(Cc1ccoc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110355934 172904185 /nfs/dbraw/zinc/90/41/85/172904185.db2.gz IZJUUBQFZINLNG-SECBINFHSA-N 0 0 222.244 0.374 10 0 BCAERN CN1C(=O)C[C@@H](Nc2cccc(F)c2)C1=O ZINC000102655111 172965460 /nfs/dbraw/zinc/96/54/60/172965460.db2.gz LNPVWXAXRRRILC-SECBINFHSA-N 0 0 222.219 0.995 10 0 BCAERN CN1CC(=O)N(C)c2ccccc2C1=O ZINC000011919545 172974474 /nfs/dbraw/zinc/97/44/74/172974474.db2.gz KEWVNNQQTVFTIW-UHFFFAOYSA-N 0 0 204.229 0.735 10 0 BCAERN C[NH+]1CCC([C@H]2OCC[C@@H]2C(=O)[O-])CC1 ZINC000238853567 173000817 /nfs/dbraw/zinc/00/08/17/173000817.db2.gz KBYQGUBGWJRIPN-VHSXEESVSA-N 0 0 213.277 0.818 10 0 BCAERN CN(C(=O)NCCC(=O)[O-])[C@H]1CCC[N@H+](C)C1 ZINC000053249389 173043351 /nfs/dbraw/zinc/04/33/51/173043351.db2.gz LIWIEJPLWHFEAR-VIFPVBQESA-N 0 0 243.307 0.197 10 0 BCAERN C[N@@H+]1CCC[C@H](NC(=O)c2csc(N)n2)C1 ZINC000055188441 173046527 /nfs/dbraw/zinc/04/65/27/173046527.db2.gz BDXXXQORSCQOJR-ZETCQYMHSA-N 0 0 240.332 0.549 10 0 BCAERN CN1CC[NH+]([C@@H]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000062750167 173092143 /nfs/dbraw/zinc/09/21/43/173092143.db2.gz SFDXQXZKODFOJB-VHSXEESVSA-N 0 0 212.293 0.487 10 0 BCAERN CN1CC[NH+]([C@H]2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000062750172 173093751 /nfs/dbraw/zinc/09/37/51/173093751.db2.gz FCJKDCLRIBDFLM-QWRGUYRKSA-N 0 0 226.320 0.877 10 0 BCAERN CN1CC[NH+]([C@H]2CCC[C@H]2C(=O)[O-])CC1 ZINC000062750170 173094097 /nfs/dbraw/zinc/09/40/97/173094097.db2.gz SFDXQXZKODFOJB-ZJUUUORDSA-N 0 0 212.293 0.487 10 0 BCAERN CN1CC[NH+]([C@@]2(C(=O)[O-])CCCSC2)CC1 ZINC000061575608 173094226 /nfs/dbraw/zinc/09/42/26/173094226.db2.gz WDERKAZHQDCRKU-NSHDSACASA-N 0 0 244.360 0.584 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2cscn2)C1 ZINC000112668715 173102256 /nfs/dbraw/zinc/10/22/56/173102256.db2.gz MXBPOIZSUZXIKI-QMMMGPOBSA-N 0 0 241.316 0.204 10 0 BCAERN CN1CCO[C@H](CNc2ncncc2Cl)C1 ZINC000163630979 173108850 /nfs/dbraw/zinc/10/88/50/173108850.db2.gz VQHILKGFAOAQFG-MRVPVSSYSA-N 0 0 242.710 0.873 10 0 BCAERN C[N@@H+]1CC[C@@H](NC(=O)c2ncccc2C(=O)[O-])C1 ZINC000104348416 173123614 /nfs/dbraw/zinc/12/36/14/173123614.db2.gz JSPVMYBKBRSQHM-MRVPVSSYSA-N 0 0 249.270 0.214 10 0 BCAERN C[N@@H+]1CC[C@@H](Oc2ncccc2C(=O)[O-])C1 ZINC000034134472 173128294 /nfs/dbraw/zinc/12/82/94/173128294.db2.gz VINGYAOGKWXHLG-MRVPVSSYSA-N 0 0 222.244 0.863 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2nccnc2C(=O)[O-])C1 ZINC000054531251 173156692 /nfs/dbraw/zinc/15/66/92/173156692.db2.gz BKXNCVZMMYKQJF-ZETCQYMHSA-N 0 0 222.248 0.291 10 0 BCAERN C[N@@H+]1CC[C@H](n2ccnc2SCC(=O)[O-])C1 ZINC000042548289 173158314 /nfs/dbraw/zinc/15/83/14/173158314.db2.gz BYBAYJHQAYMBNG-QMMMGPOBSA-N 0 0 241.316 0.936 10 0 BCAERN CN1CC[C@](N)(c2noc(C(F)(F)F)n2)C1 ZINC000061992024 173161803 /nfs/dbraw/zinc/16/18/03/173161803.db2.gz CUBWPTXNFKGZFY-SSDOTTSWSA-N 0 0 236.197 0.578 10 0 BCAERN CN1CCc2cc(C[C@H]([NH3+])C(=O)[O-])ccc21 ZINC000061893022 173169352 /nfs/dbraw/zinc/16/93/52/173169352.db2.gz WIYGIQMULOKXGE-JTQLQIEISA-N 0 0 220.272 0.633 10 0 BCAERN CN1C[C@H](C(=O)Nc2ccc(=O)[nH]c2)CC1=O ZINC000291360189 173191632 /nfs/dbraw/zinc/19/16/32/173191632.db2.gz VGESVAQEUPNCNH-SSDOTTSWSA-N 0 0 235.243 0.204 10 0 BCAERN CN1NC(c2ccccn2)NN(C)C1=O ZINC000034502735 173203457 /nfs/dbraw/zinc/20/34/57/173203457.db2.gz CDZFOMGYTLDGJY-UHFFFAOYSA-N 0 0 207.237 0.087 10 0 BCAERN CNC(=O)CN(C)C(=O)c1cc(N)c(C)s1 ZINC000040303189 173266070 /nfs/dbraw/zinc/26/60/70/173266070.db2.gz NGDGVDAFCOVHHL-UHFFFAOYSA-N 0 0 241.316 0.457 10 0 BCAERN CNC(=O)CN(C)C(=O)c1sccc1N ZINC000040303190 173267538 /nfs/dbraw/zinc/26/75/38/173267538.db2.gz LIOTYGWXKLCZQQ-UHFFFAOYSA-N 0 0 227.289 0.148 10 0 BCAERN CNC(=O)CN(C)Cc1cc(F)ccc1N ZINC000035308547 173270913 /nfs/dbraw/zinc/27/09/13/173270913.db2.gz NQGQPLDDQWWAEB-UHFFFAOYSA-N 0 0 225.267 0.586 10 0 BCAERN CNC(=O)CN(C)c1ccc(N)c2cccnc21 ZINC000035060227 173272561 /nfs/dbraw/zinc/27/25/61/173272561.db2.gz GULHGKWXXFQPCO-UHFFFAOYSA-N 0 0 244.298 0.999 10 0 BCAERN CNC(=O)CN[C@@H]1COc2cc(O)ccc21 ZINC000037224762 173278012 /nfs/dbraw/zinc/27/80/12/173278012.db2.gz HDUBWKHJPCCOBI-SECBINFHSA-N 0 0 222.244 0.161 10 0 BCAERN CNC(=O)CNc1[nH+]c(C)cc(C)c1C(=O)[O-] ZINC000037978383 173278826 /nfs/dbraw/zinc/27/88/26/173278826.db2.gz FVSRDRCDSJAELD-UHFFFAOYSA-N 0 0 237.259 0.555 10 0 BCAERN CNC(=O)COC(=O)c1cc(N)ccc1C ZINC000041048020 173278873 /nfs/dbraw/zinc/27/88/73/173278873.db2.gz HVHGBNKSPFBHDJ-UHFFFAOYSA-N 0 0 222.244 0.480 10 0 BCAERN CNC(=O)CNc1nncc2ccccc21 ZINC000035121169 173278987 /nfs/dbraw/zinc/27/89/87/173278987.db2.gz OIUBLTLISXLTOZ-UHFFFAOYSA-N 0 0 216.244 0.788 10 0 BCAERN CNC(=O)COc1cc(N)ccc1OC ZINC000019267631 173279351 /nfs/dbraw/zinc/27/93/51/173279351.db2.gz PKTQWMNUPXTINI-UHFFFAOYSA-N 0 0 210.233 0.402 10 0 BCAERN CNC(=O)Cn1cc(NCc2ccncc2)cn1 ZINC000037787065 173284139 /nfs/dbraw/zinc/28/41/39/173284139.db2.gz VGKVABCSVXBMQS-UHFFFAOYSA-N 0 0 245.286 0.636 10 0 BCAERN CNC(=O)NC(=O)CSc1ncccc1N ZINC000037190759 173287859 /nfs/dbraw/zinc/28/78/59/173287859.db2.gz DSVVKBUDFBFVOR-UHFFFAOYSA-N 0 0 240.288 0.212 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)Oc1ccccc1N ZINC000037985377 173288065 /nfs/dbraw/zinc/28/80/65/173288065.db2.gz MGKQAQWCOZDHAD-SSDOTTSWSA-N 0 0 237.259 0.492 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)Oc1ccccc1 ZINC000070236204 173288134 /nfs/dbraw/zinc/28/81/34/173288134.db2.gz IMBDVGSCCIDKGI-MRVPVSSYSA-N 0 0 222.244 0.910 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)NCc1ccco1 ZINC000020302838 173288144 /nfs/dbraw/zinc/28/81/44/173288144.db2.gz QYZSEFFIQQFOOO-SSDOTTSWSA-N 0 0 225.248 0.213 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)N[C@@H](C)c1ccco1 ZINC000007801046 173288183 /nfs/dbraw/zinc/28/81/83/173288183.db2.gz KMQHCMVGBYZFCN-JGVFFNPUSA-N 0 0 239.275 0.774 10 0 BCAERN CNC(=O)[C@@H](C)Cn1cc(Cl)cn1 ZINC000032648252 173294155 /nfs/dbraw/zinc/29/41/55/173294155.db2.gz DBWVEEFZCMBVJP-LURJTMIESA-N 0 0 201.657 0.919 10 0 BCAERN CNC(=O)[C@@H](C)N[C@@H]1COc2cc(O)ccc21 ZINC000042560750 173295178 /nfs/dbraw/zinc/29/51/78/173295178.db2.gz PSTKAMQYOBABSD-GMSGAONNSA-N 0 0 236.271 0.550 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(OC)c(F)cc1N ZINC000104143421 173295513 /nfs/dbraw/zinc/29/55/13/173295513.db2.gz DWAMUBRFZQCRFG-ZCFIWIBFSA-N 0 0 241.266 0.963 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(C)nc(Cl)n1 ZINC000052814598 173295514 /nfs/dbraw/zinc/29/55/14/173295514.db2.gz QZYFRAYWYGPDTL-ZCFIWIBFSA-N 0 0 228.683 0.985 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc2c(cc1N)CC(=O)N2 ZINC000042561293 173295629 /nfs/dbraw/zinc/29/56/29/173295629.db2.gz DNPXNIHMZHQEBV-ZCFIWIBFSA-N 0 0 248.286 0.310 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(F)cc1N ZINC000042561083 173295797 /nfs/dbraw/zinc/29/57/97/173295797.db2.gz QLDBQPNMUIVLNK-ZCFIWIBFSA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)c1ccc(N)c(F)c1 ZINC000054413837 173295910 /nfs/dbraw/zinc/29/59/10/173295910.db2.gz CWBFQNMQTJOORI-ZCFIWIBFSA-N 0 0 240.234 0.699 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)c1ccc(N)cc1 ZINC000041041912 173295950 /nfs/dbraw/zinc/29/59/50/173295950.db2.gz VQBRHGKOMPGFCI-SSDOTTSWSA-N 0 0 222.244 0.560 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ncccc1C(N)=S ZINC000042573388 173296148 /nfs/dbraw/zinc/29/61/48/173296148.db2.gz PBLWXYUFRCCOFD-ZCFIWIBFSA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccn1 ZINC000124731052 173298056 /nfs/dbraw/zinc/29/80/56/173298056.db2.gz JKKVGNLOBDYYJG-VIFPVBQESA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)[C@H](C)N(C)c1ccccc1N ZINC000050014922 173301682 /nfs/dbraw/zinc/30/16/82/173301682.db2.gz XXGWSPXOOUYMIR-QMMMGPOBSA-N 0 0 207.277 0.840 10 0 BCAERN CNC(=O)[C@H](C)[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000042163458 173301928 /nfs/dbraw/zinc/30/19/28/173301928.db2.gz GQXVHIHGWYWZOL-JGVFFNPUSA-N 0 0 214.265 0.060 10 0 BCAERN CNC(=O)[C@H](C)NCc1ccnc(C)n1 ZINC000038037973 173303087 /nfs/dbraw/zinc/30/30/87/173303087.db2.gz OEWOMPLFTMQYJN-ZETCQYMHSA-N 0 0 208.265 0.009 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(C(N)=O)cc1 ZINC000020307964 173304012 /nfs/dbraw/zinc/30/40/12/173304012.db2.gz GEHQKZQVUBNHIX-ZETCQYMHSA-N 0 0 221.260 0.332 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(C)nc(Cl)n1 ZINC000052814597 173304149 /nfs/dbraw/zinc/30/41/49/173304149.db2.gz QZYFRAYWYGPDTL-LURJTMIESA-N 0 0 228.683 0.985 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(N)cc1OC ZINC000050505450 173304253 /nfs/dbraw/zinc/30/42/53/173304253.db2.gz KUOVSGXZRASQON-ZETCQYMHSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)c1cccc(N)c1 ZINC000041041907 173304260 /nfs/dbraw/zinc/30/42/60/173304260.db2.gz YWHWKQRBLWXILR-ZETCQYMHSA-N 0 0 222.244 0.560 10 0 BCAERN CNC(=O)[C@H](C)Oc1ccc(OC)cc1N ZINC000020388683 173304303 /nfs/dbraw/zinc/30/43/03/173304303.db2.gz ISVADUVZCMCRTC-ZETCQYMHSA-N 0 0 224.260 0.791 10 0 BCAERN CNC(=O)[C@H](C)n1c(C)c(C)c2c1ncnc2N ZINC000042572770 173304417 /nfs/dbraw/zinc/30/44/17/173304417.db2.gz RSXHLRXWRPBIDR-QMMMGPOBSA-N 0 0 247.302 0.937 10 0 BCAERN CNC(=O)[C@H](Nc1ncc(C)cn1)C(C)C ZINC000301849118 173305481 /nfs/dbraw/zinc/30/54/81/173305481.db2.gz VXOLZIBHDVQKOD-SECBINFHSA-N 0 0 222.292 0.968 10 0 BCAERN CNC(=O)[C@H](Nc1ncc(F)cn1)C(C)C ZINC000336723810 173305549 /nfs/dbraw/zinc/30/55/49/173305549.db2.gz AWNADALKRRKDEP-MRVPVSSYSA-N 0 0 226.255 0.798 10 0 BCAERN CNC(=O)[C@H]1CCCC[N@@H+]1[C@@H](C)CC(=O)[O-] ZINC000042423109 173306187 /nfs/dbraw/zinc/30/61/87/173306187.db2.gz ACOCSIWIMWZAFC-DTWKUNHWSA-N 0 0 228.292 0.450 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)Nc1ccccn1 ZINC000124731347 173306731 /nfs/dbraw/zinc/30/67/31/173306731.db2.gz JKKVGNLOBDYYJG-SECBINFHSA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)c1cc(NC[C@H]2CCOC2)ccn1 ZINC000038094728 173309721 /nfs/dbraw/zinc/30/97/21/173309721.db2.gz AOTKFASMEOYKSD-SECBINFHSA-N 0 0 235.287 0.890 10 0 BCAERN CNC(=O)c1cc(O)cc(C(=O)NC)c1 ZINC000095712144 173309737 /nfs/dbraw/zinc/30/97/37/173309737.db2.gz ARPUKZJUJUYEPV-UHFFFAOYSA-N 0 0 208.217 0.111 10 0 BCAERN CNC(=O)c1ccnc(N)c1OC1CC1 ZINC000095723274 173312931 /nfs/dbraw/zinc/31/29/31/173312931.db2.gz GSYOAWSGONZVRO-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1cnc(C=O)c(OC2CC2)c1 ZINC000095723852 173313024 /nfs/dbraw/zinc/31/30/24/173313024.db2.gz TYSGBRMYALTWOX-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cnc(N)c(OC2CC2)c1 ZINC000095720955 173313347 /nfs/dbraw/zinc/31/33/47/173313347.db2.gz SLXVPUAOYHRVJX-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1cncc(Br)n1 ZINC000095709451 173313856 /nfs/dbraw/zinc/31/38/56/173313856.db2.gz BBDQIBUADLOFSM-UHFFFAOYSA-N 0 0 216.038 0.599 10 0 BCAERN CNC(=O)c1nc2c(s1)CN(C)CC2 ZINC000075852529 173314269 /nfs/dbraw/zinc/31/42/69/173314269.db2.gz BAMNNLYFQDKGRY-UHFFFAOYSA-N 0 0 211.290 0.491 10 0 BCAERN CNC(=O)c1ncncc1Br ZINC000040544367 173314602 /nfs/dbraw/zinc/31/46/02/173314602.db2.gz WIEKCACVXUDRTB-UHFFFAOYSA-N 0 0 216.038 0.599 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000061317989 173317849 /nfs/dbraw/zinc/31/78/49/173317849.db2.gz SVNYIDDTTTWAKX-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000061317976 173317999 /nfs/dbraw/zinc/31/79/99/173317999.db2.gz WOGPOSBJENQZBV-UHFFFAOYSA-N 0 0 228.292 0.308 10 0 BCAERN C[NH2+]CC(=O)N[C@@]1(C(=O)[O-])CCC[C@H](C)C1 ZINC000041036641 173331249 /nfs/dbraw/zinc/33/12/49/173331249.db2.gz FDOQEPTTXOPFNU-KWQFWETISA-N 0 0 228.292 0.356 10 0 BCAERN CNCC(=O)OCCc1ccc2c(c1)CCO2 ZINC000077370808 173334761 /nfs/dbraw/zinc/33/47/61/173334761.db2.gz KMZQJDVGLDRSSM-UHFFFAOYSA-N 0 0 235.283 0.927 10 0 BCAERN C[NH2+]CC(=O)Nc1cccc(OCC(=O)[O-])c1 ZINC000104320068 173335213 /nfs/dbraw/zinc/33/52/13/173335213.db2.gz GFERNSZXYUMPEJ-UHFFFAOYSA-N 0 0 238.243 0.308 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000042430527 173347695 /nfs/dbraw/zinc/34/76/95/173347695.db2.gz MRHNELRPZHBNMF-UWVGGRQHSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000104266987 173347981 /nfs/dbraw/zinc/34/79/81/173347981.db2.gz IMXKCOMSQAWVHF-ZJUUUORDSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]C[C@@H]1CCCN(C(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042431155 173368291 /nfs/dbraw/zinc/36/82/91/173368291.db2.gz QTIPZMXFYHPNKO-BDAKNGLRSA-N 0 0 243.307 0.101 10 0 BCAERN CNCc1noc(-c2c(C)nn(C)c2C)n1 ZINC000051848452 173398217 /nfs/dbraw/zinc/39/82/17/173398217.db2.gz AIWVRHHSGUAXBB-UHFFFAOYSA-N 0 0 221.264 0.806 10 0 BCAERN C[NH2+][C@@H](Cc1cc(OC)ccc1OC)C(=O)[O-] ZINC000077384570 173425107 /nfs/dbraw/zinc/42/51/07/173425107.db2.gz HKFJEJRAZZVWGU-JTQLQIEISA-N 0 0 239.271 0.919 10 0 BCAERN CNc1cc(=O)[nH]c(=O)n1Cc1ccccc1 ZINC000038364084 173471888 /nfs/dbraw/zinc/47/18/88/173471888.db2.gz LZKVQCOVHAAFOY-UHFFFAOYSA-N 0 0 231.255 0.627 10 0 BCAERN CNc1cc(CN2CCNC(=O)C2)ccn1 ZINC000052716909 173473324 /nfs/dbraw/zinc/47/33/24/173473324.db2.gz JSYVMOZNMQOTGV-UHFFFAOYSA-N 0 0 220.276 0.055 10 0 BCAERN COC(=O)C=C1N[C@@H]2CCCC[C@@H]2NC1=O ZINC000228750637 173497255 /nfs/dbraw/zinc/49/72/55/173497255.db2.gz PUHJBOPVEDEGAS-HWSTVNFDSA-N 0 0 224.260 0.074 10 0 BCAERN COC(=O)CC[C@](O)(C(N)=O)c1ccccc1 ZINC000003617406 173566493 /nfs/dbraw/zinc/56/64/93/173566493.db2.gz IUYDCAMRLJCBRH-GFCCVEGCSA-N 0 0 237.255 0.313 10 0 BCAERN COC(=O)CNC(=O)Nc1ccc(OC)cc1 ZINC000032500543 173599906 /nfs/dbraw/zinc/59/99/06/173599906.db2.gz MTKUXCJYGWKIAH-UHFFFAOYSA-N 0 0 238.243 0.990 10 0 BCAERN COC(=O)CNCC(=O)NCc1ccccc1 ZINC000020361274 173604588 /nfs/dbraw/zinc/60/45/88/173604588.db2.gz GRLXFIJUCOKTRU-UHFFFAOYSA-N 0 0 236.271 0.065 10 0 BCAERN COC(=O)CNCc1ccc(C(N)=O)cc1 ZINC000020037858 173606563 /nfs/dbraw/zinc/60/65/63/173606563.db2.gz BLKMFHUEEVTTMP-UHFFFAOYSA-N 0 0 222.244 0.048 10 0 BCAERN COC(=O)[C@@H](CC(C)C)NCC(=O)NC1CC1 ZINC000049824947 173697772 /nfs/dbraw/zinc/69/77/72/173697772.db2.gz PHMRFXJSOOSUAX-SNVBAGLBSA-N 0 0 242.319 0.442 10 0 BCAERN COC(=O)[C@@](C)(CO[C@@H]1CCOC1)NC(C)C ZINC000104115886 173754659 /nfs/dbraw/zinc/75/46/59/173754659.db2.gz NSSDPSMMKWVOPI-ZYHUDNBSSA-N 0 0 245.319 0.722 10 0 BCAERN COC(=O)[C@H](C)Sc1nc(N)cc(=O)[nH]1 ZINC000048101556 173790396 /nfs/dbraw/zinc/79/03/96/173790396.db2.gz ZLZKBYLHECMSDQ-BYPYZUCNSA-N 0 0 229.261 0.006 10 0 BCAERN COC(=O)[C@H](NCC1CC1)c1cnn(C)c1 ZINC000037967927 173802670 /nfs/dbraw/zinc/80/26/70/173802670.db2.gz NWNFPFYHALIPIR-SNVBAGLBSA-N 0 0 223.276 0.634 10 0 BCAERN COC(=O)c1c(N)c2c(ccnc2OC)n1C ZINC000211844236 173844278 /nfs/dbraw/zinc/84/42/78/173844278.db2.gz BVENEGWYSCLXKO-UHFFFAOYSA-N 0 0 235.243 0.951 10 0 BCAERN COC(=O)c1cc(C2OCCO2)ccn1 ZINC000095762291 173854265 /nfs/dbraw/zinc/85/42/65/173854265.db2.gz BNTSQUGSUSSRAB-UHFFFAOYSA-N 0 0 209.201 0.914 10 0 BCAERN COC(=O)c1cccc2c1NC(=O)CO2 ZINC000095775566 173898809 /nfs/dbraw/zinc/89/88/09/173898809.db2.gz GICYBPVXQLNXKH-UHFFFAOYSA-N 0 0 207.185 0.804 10 0 BCAERN COC(=O)c1cn(-c2cccc(N)c2)nn1 ZINC000082368620 173903914 /nfs/dbraw/zinc/90/39/14/173903914.db2.gz ODJXAOSGBXOSSI-UHFFFAOYSA-N 0 0 218.216 0.636 10 0 BCAERN COC(=O)c1nc2c(nc1N)CCCC2 ZINC000075614214 173916793 /nfs/dbraw/zinc/91/67/93/173916793.db2.gz BUHJSJMRWUXBGO-UHFFFAOYSA-N 0 0 207.233 0.724 10 0 BCAERN COC(=O)c1nnc(Cl)cc1OC ZINC000084230221 173918403 /nfs/dbraw/zinc/91/84/03/173918403.db2.gz DAOUKWLUPKHPFJ-UHFFFAOYSA-N 0 0 202.597 0.925 10 0 BCAERN COC1C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1 ZINC000029405342 174013305 /nfs/dbraw/zinc/01/33/05/174013305.db2.gz IRFTYLPNPVDEBK-CAHLUQPWSA-N 0 0 230.216 0.479 10 0 BCAERN COC1=C[C@H](O)C[C@H]2CCO[C@@]12OC ZINC000256005077 174014918 /nfs/dbraw/zinc/01/49/18/174014918.db2.gz USCXIQPICIHFKB-NQMVMOMDSA-N 0 0 200.234 0.661 10 0 BCAERN COC1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 ZINC000035759737 174028982 /nfs/dbraw/zinc/02/89/82/174028982.db2.gz FVCAPGFCNBPMJF-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN COCC(=O)N(C)CC(=O)N[C@H](C)C1CC1 ZINC000123788157 174037606 /nfs/dbraw/zinc/03/76/06/174037606.db2.gz GZIAQXFBGHVAFQ-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN COCC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000046495337 174044365 /nfs/dbraw/zinc/04/43/65/174044365.db2.gz WSACYHJASPMXCV-NXEZZACHSA-N 0 0 213.277 0.803 10 0 BCAERN COCCC(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000177748072 174124025 /nfs/dbraw/zinc/12/40/25/174124025.db2.gz QUUBSHQKOBUZTE-LLVKDONJSA-N 0 0 237.303 0.911 10 0 BCAERN COCCC(C)(C)CNC(=O)[C@H]1COCCN1 ZINC000234595773 174144336 /nfs/dbraw/zinc/14/43/36/174144336.db2.gz MMSUIBXNHRSAME-SNVBAGLBSA-N 0 0 244.335 0.154 10 0 BCAERN COCCCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177591514 174167314 /nfs/dbraw/zinc/16/73/14/174167314.db2.gz FZVHPXJVNPYSHC-SECBINFHSA-N 0 0 238.291 0.656 10 0 BCAERN COCCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337695470 174167631 /nfs/dbraw/zinc/16/76/31/174167631.db2.gz AVCDAMUXTIBZLC-IUCAKERBSA-N 0 0 228.292 0.196 10 0 BCAERN COCCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112648931 174167801 /nfs/dbraw/zinc/16/78/01/174167801.db2.gz ISSQHMSFMPQWLO-SECBINFHSA-N 0 0 238.291 0.136 10 0 BCAERN COCCC[N@H+](C)C[C@]1(C(=O)[O-])CCCOC1 ZINC000104319969 174218659 /nfs/dbraw/zinc/21/86/59/174218659.db2.gz OBSDQVUMCLZAQZ-GFCCVEGCSA-N 0 0 245.319 0.836 10 0 BCAERN COCCCN(C)C[C@@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000062034861 174218865 /nfs/dbraw/zinc/21/88/65/174218865.db2.gz RERLDHTVVYACNR-GFCCVEGCSA-N 0 0 244.335 0.550 10 0 BCAERN COCCCN[S@@](=O)c1ccc(N)cc1 ZINC000098125127 174250999 /nfs/dbraw/zinc/25/09/99/174250999.db2.gz AQSPMFKZKFGVBJ-OAHLLOKOSA-N 0 0 228.317 0.918 10 0 BCAERN COCCN(C(=O)c1cn[nH]c1)[C@@H](C)COC ZINC000042613105 174269215 /nfs/dbraw/zinc/26/92/15/174269215.db2.gz UHLOQTMSJSMLRF-VIFPVBQESA-N 0 0 241.291 0.533 10 0 BCAERN COCCN(CC(=O)OC(C)C)[C@@H](C)COC ZINC000042267669 174286309 /nfs/dbraw/zinc/28/63/09/174286309.db2.gz KBDVEVACPSVZRQ-NSHDSACASA-N 0 0 247.335 0.921 10 0 BCAERN COCCN(CC(N)=O)Cc1cccc(N)c1 ZINC000035366767 174288832 /nfs/dbraw/zinc/28/88/32/174288832.db2.gz ZGWRLEYNEWLYKH-UHFFFAOYSA-N 0 0 237.303 0.203 10 0 BCAERN COCCN1C(=O)c2ccc(N)cc2C1=O ZINC000019966096 174303631 /nfs/dbraw/zinc/30/36/31/174303631.db2.gz QVHFBAWUJPWZPQ-UHFFFAOYSA-N 0 0 220.228 0.511 10 0 BCAERN COCCN1CCN(C(=O)C2CC2)C[C@@H]1C ZINC000117285351 174307724 /nfs/dbraw/zinc/30/77/24/174307724.db2.gz UXUIMZZYASJLLT-JTQLQIEISA-N 0 0 226.320 0.576 10 0 BCAERN COCCN1CCN(C(=O)N(C)C)C[C@@H]1C ZINC000117295312 174308160 /nfs/dbraw/zinc/30/81/60/174308160.db2.gz MBGUYHSJNVXMPA-JTQLQIEISA-N 0 0 229.324 0.321 10 0 BCAERN COCC[N@@H+]1CC[C@@]12CCN(c1ncccn1)C2 ZINC000096075949 174312642 /nfs/dbraw/zinc/31/26/42/174312642.db2.gz MXQQUTFXJJELJP-CYBMUJFWSA-N 0 0 248.330 0.778 10 0 BCAERN COCCNC(=O)CSc1ccc(N)nc1 ZINC000037192386 174321076 /nfs/dbraw/zinc/32/10/76/174321076.db2.gz FCPCNSXGMQQTHC-UHFFFAOYSA-N 0 0 241.316 0.519 10 0 BCAERN COCCNC(=O)CNc1ccnc(Cl)c1 ZINC000229716149 174321516 /nfs/dbraw/zinc/32/15/16/174321516.db2.gz NLTGAXULBUNXDZ-UHFFFAOYSA-N 0 0 243.694 0.910 10 0 BCAERN COCCNC(=O)c1ccc(N)c(F)c1 ZINC000054405105 174327995 /nfs/dbraw/zinc/32/79/95/174327995.db2.gz WDUMOTNUUXELOE-UHFFFAOYSA-N 0 0 212.224 0.784 10 0 BCAERN COCCNC(=O)c1cccc(C(N)=S)c1 ZINC000019473666 174329380 /nfs/dbraw/zinc/32/93/80/174329380.db2.gz MECFFCFFWLYNMF-UHFFFAOYSA-N 0 0 238.312 0.697 10 0 BCAERN COCCNC(=O)c1cn2c(n1)CSCC2 ZINC000065231643 174329396 /nfs/dbraw/zinc/32/93/96/174329396.db2.gz DMRBTOIIVPYLQJ-UHFFFAOYSA-N 0 0 241.316 0.506 10 0 BCAERN COCCNCc1occ2c1OCCO2 ZINC000045206685 174336804 /nfs/dbraw/zinc/33/68/04/174336804.db2.gz SFWQBBLVQBPUDD-UHFFFAOYSA-N 0 0 213.233 0.787 10 0 BCAERN COCCNS(=O)(=O)c1ccc(O)cc1 ZINC000019733487 174337210 /nfs/dbraw/zinc/33/72/10/174337210.db2.gz BNHUWXPVFMZGMF-UHFFFAOYSA-N 0 0 231.273 0.317 10 0 BCAERN COCCOCC(=O)Nc1ccc(=O)[nH]c1 ZINC000291701879 174348104 /nfs/dbraw/zinc/34/81/04/174348104.db2.gz NTZGJXZHEWZZKG-UHFFFAOYSA-N 0 0 226.232 0.389 10 0 BCAERN COCCOc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000066114196 174368643 /nfs/dbraw/zinc/36/86/43/174368643.db2.gz JGVLIPZZMQYBQF-NSHDSACASA-N 0 0 239.271 0.666 10 0 BCAERN COCCOc1cn[nH]c(=O)c1Cl ZINC000091366189 174371193 /nfs/dbraw/zinc/37/11/93/174371193.db2.gz BEDGOTBJVXBHSE-UHFFFAOYSA-N 0 0 204.613 0.861 10 0 BCAERN COCC[C@@H](CO)NC(=O)N1CCC(C)CC1 ZINC000302375881 174388366 /nfs/dbraw/zinc/38/83/66/174388366.db2.gz ZSCVLTULAAHQBK-NSHDSACASA-N 0 0 244.335 0.825 10 0 BCAERN COC[C@@H](C)N(C)C(=O)c1cccnc1N ZINC000050707117 174446472 /nfs/dbraw/zinc/44/64/72/174446472.db2.gz HHDXPWIDELYHAF-MRVPVSSYSA-N 0 0 223.276 0.771 10 0 BCAERN COC[C@H](CCO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300395895 174563101 /nfs/dbraw/zinc/56/31/01/174563101.db2.gz NQVLCOFKZDZPLY-OUAUKWLOSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@H](O)CN(C)C(=O)Cc1ccccn1 ZINC000042483978 174590364 /nfs/dbraw/zinc/59/03/64/174590364.db2.gz BGWCKDNSUBAZBZ-LLVKDONJSA-N 0 0 238.287 0.090 10 0 BCAERN COC[C@H](O)CN(C)c1ncc(C)cn1 ZINC000063049172 174591673 /nfs/dbraw/zinc/59/16/73/174591673.db2.gz IXCGDOPYBRUDFC-SECBINFHSA-N 0 0 211.265 0.229 10 0 BCAERN COCc1nc2ncc3c(ccoc3=O)n2n1 ZINC000072416008 174644732 /nfs/dbraw/zinc/64/47/32/174644732.db2.gz BMSPETYMICCXKC-UHFFFAOYSA-N 0 0 232.199 0.377 10 0 BCAERN COCc1nnc2n1N[C@@H](C)CS2 ZINC000036150419 174647935 /nfs/dbraw/zinc/64/79/35/174647935.db2.gz TVQFKXVJTKHKFH-YFKPBYRVSA-N 0 0 200.267 0.462 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccsc2)C1 ZINC000284966570 174773564 /nfs/dbraw/zinc/77/35/64/174773564.db2.gz WYLCDKAFGFJSAZ-VHSXEESVSA-N 0 0 241.312 0.970 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2cscn2)C1 ZINC000345547353 174776541 /nfs/dbraw/zinc/77/65/41/174776541.db2.gz TZIVCDNGDQUUNI-HTQZYQBOSA-N 0 0 242.300 0.365 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H](C)C(C)C)C1 ZINC000309250078 174776905 /nfs/dbraw/zinc/77/69/05/174776905.db2.gz DPBMWECVTCDMHX-GMTAPVOTSA-N 0 0 229.320 0.887 10 0 BCAERN CO[C@@]1(C(=O)N2CCC(=O)[C@@H](C)C2)CCOC1 ZINC000356400161 174791172 /nfs/dbraw/zinc/79/11/72/174791172.db2.gz ZNBVWZMTVQGDTL-CABZTGNLSA-N 0 0 241.287 0.229 10 0 BCAERN CO[C@H]1CCN(S(=O)(=O)CC(F)(F)F)C1 ZINC000336369148 174890937 /nfs/dbraw/zinc/89/09/37/174890937.db2.gz MOQPZNUYRZHDLF-LURJTMIESA-N 0 0 247.238 0.599 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2cncs2)C1 ZINC000309258537 174904953 /nfs/dbraw/zinc/90/49/53/174904953.db2.gz HCTUYSOMTVZQJL-SFYZADRCSA-N 0 0 242.300 0.365 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2cc(C)no2)C1 ZINC000310488888 174905025 /nfs/dbraw/zinc/90/50/25/174905025.db2.gz GRVOGQIDLDYQAP-BDAKNGLRSA-N 0 0 240.259 0.205 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2cc(C)on2)C1 ZINC000310172851 174905126 /nfs/dbraw/zinc/90/51/26/174905126.db2.gz ULTGESRJTOHGRY-BDAKNGLRSA-N 0 0 240.259 0.205 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](CCO)C2)CCOC1 ZINC000356395470 174911917 /nfs/dbraw/zinc/91/19/17/174911917.db2.gz OTPJLHAXFZVUIT-CMPLNLGQSA-N 0 0 243.303 0.023 10 0 BCAERN CO[C@]1(C(=O)N(C)CC[C@H](C)O)CCOC1 ZINC000356338102 174912134 /nfs/dbraw/zinc/91/21/34/174912134.db2.gz YAVKKLWYEXGGKE-GXSJLCMTSA-N 0 0 231.292 0.021 10 0 BCAERN COc1cc(C(=O)[O-])ccc1NC(N)=[NH2+] ZINC000033978752 174949539 /nfs/dbraw/zinc/94/95/39/174949539.db2.gz AJSUBYZDWZIUHB-UHFFFAOYSA-N 0 0 209.205 0.699 10 0 BCAERN COc1cc(Cc2cnc(N)nc2N)ccc1O ZINC000000010467 174988202 /nfs/dbraw/zinc/98/82/02/174988202.db2.gz RMLFIHMTVRNTMS-UHFFFAOYSA-N 0 0 246.270 0.946 10 0 BCAERN COc1cc(N2CCNC2=O)ccc1N ZINC000041054365 174997698 /nfs/dbraw/zinc/99/76/98/174997698.db2.gz OSSOOEAHBACVKA-UHFFFAOYSA-N 0 0 207.233 0.807 10 0 BCAERN COc1cc(OC)cc([C@H](N)C(N)=O)c1 ZINC000037460248 175011610 /nfs/dbraw/zinc/01/16/10/175011610.db2.gz IKQQJPMBCIDDNY-VIFPVBQESA-N 0 0 210.233 0.189 10 0 BCAERN COc1cc(OC)nc([S@@](C)=O)n1 ZINC000034345196 175011878 /nfs/dbraw/zinc/01/18/78/175011878.db2.gz PVMSEKLNZHSKFG-ZDUSSCGKSA-N 0 0 202.235 0.231 10 0 BCAERN COc1cc2c(cc1O)[C@H](C(=O)[O-])[NH2+]CC2 ZINC000029326796 175023969 /nfs/dbraw/zinc/02/39/69/175023969.db2.gz NRXWFXNGHNFXRF-SNVBAGLBSA-N 0 0 223.228 0.672 10 0 BCAERN COc1ccc(=O)n(CCCCCO)n1 ZINC000134514439 175050316 /nfs/dbraw/zinc/05/03/16/175050316.db2.gz ALFWUEKAAALVGB-UHFFFAOYSA-N 0 0 212.249 0.415 10 0 BCAERN COc1ccc(=O)n(C[C@H](O)C(C)(C)C)n1 ZINC000157670597 175050542 /nfs/dbraw/zinc/05/05/42/175050542.db2.gz BMHSJBVAPVSJAZ-QMMMGPOBSA-N 0 0 226.276 0.659 10 0 BCAERN COc1ccc(=O)n(C[C@@H](O)C(C)(C)C)n1 ZINC000157670420 175050590 /nfs/dbraw/zinc/05/05/90/175050590.db2.gz BMHSJBVAPVSJAZ-MRVPVSSYSA-N 0 0 226.276 0.659 10 0 BCAERN COc1ccc(C(=O)C[NH2+]CC(=O)[O-])cc1C ZINC000098126188 175053529 /nfs/dbraw/zinc/05/35/29/175053529.db2.gz VYYHMFOEGSPWGO-UHFFFAOYSA-N 0 0 237.255 0.861 10 0 BCAERN COc1ccc(C(=O)N(CCO)C(C)C)cn1 ZINC000036793729 175054770 /nfs/dbraw/zinc/05/47/70/175054770.db2.gz BDLJRXDTEGVZRB-UHFFFAOYSA-N 0 0 238.287 0.933 10 0 BCAERN COc1ccc(C(=O)N2CCS2(=O)=O)cc1 ZINC000035837640 175057066 /nfs/dbraw/zinc/05/70/66/175057066.db2.gz UCVDZNOBXGSRRL-UHFFFAOYSA-N 0 0 241.268 0.481 10 0 BCAERN COc1ccc(C(=O)NC[C@H](C)O)c(N)c1 ZINC000082697410 175060447 /nfs/dbraw/zinc/06/04/47/175060447.db2.gz HVVVKASGPOOMJR-ZETCQYMHSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(C)cc1S(=O)(=O)NN ZINC000035431064 175079322 /nfs/dbraw/zinc/07/93/22/175079322.db2.gz VNSRBVCKMGHTCV-UHFFFAOYSA-N 0 0 216.262 0.156 10 0 BCAERN COc1ccc(N)cc1S(=O)(=O)NC(C)C ZINC000021518997 175138502 /nfs/dbraw/zinc/13/85/02/175138502.db2.gz JVLXIGNAQRDSOW-UHFFFAOYSA-N 0 0 244.316 0.964 10 0 BCAERN COc1ccc(N2CCNC2=O)c(N)c1 ZINC000020213179 175139164 /nfs/dbraw/zinc/13/91/64/175139164.db2.gz YSIZFJWPONSZBL-UHFFFAOYSA-N 0 0 207.233 0.807 10 0 BCAERN COc1ccc(NC(=O)Cn2cncn2)c(N)c1 ZINC000022167018 175142189 /nfs/dbraw/zinc/14/21/89/175142189.db2.gz GDOOYSMJXFKIDF-UHFFFAOYSA-N 0 0 247.258 0.508 10 0 BCAERN COc1ccc(NS(N)(=O)=O)cc1 ZINC000013488096 175152937 /nfs/dbraw/zinc/15/29/37/175152937.db2.gz ICWBFSCBEZAOCT-UHFFFAOYSA-N 0 0 202.235 0.311 10 0 in-vivo BCAERN COc1ccc(NS(=O)(=O)CCCO)cc1 ZINC000057535018 175153000 /nfs/dbraw/zinc/15/30/00/175153000.db2.gz CHGGXSXGHBXXJL-UHFFFAOYSA-N 0 0 245.300 0.819 10 0 BCAERN COc1ccc(OC)c(C[C@@H]2CC(=O)NC2=O)c1 ZINC000104670539 175166107 /nfs/dbraw/zinc/16/61/07/175166107.db2.gz WBRFWCJNLNGLGF-SECBINFHSA-N 0 0 249.266 0.909 10 0 BCAERN COc1ccc(OC)c([C@@H]2NC(=O)NC2=O)c1 ZINC000049827925 175168470 /nfs/dbraw/zinc/16/84/70/175168470.db2.gz FWBPEGIHSRGDLJ-VIFPVBQESA-N 0 0 236.227 0.584 10 0 BCAERN COc1ccc(OC)c([C@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000077387215 175168984 /nfs/dbraw/zinc/16/89/84/175168984.db2.gz NMAROPUIGAEGCW-ZJUUUORDSA-N 0 0 241.243 0.149 10 0 BCAERN COc1ccc(S(=O)(=O)N2CC(=O)C2)cc1 ZINC000005360375 175174490 /nfs/dbraw/zinc/17/44/90/175174490.db2.gz DHXZSPOSVBZUIB-UHFFFAOYSA-N 0 0 241.268 0.269 10 0 BCAERN COc1ccc(S(=O)(=O)[C@@H](C)O)cc1OC ZINC000098088083 175174755 /nfs/dbraw/zinc/17/47/55/175174755.db2.gz MUUAIEVJTGGHGE-ZETCQYMHSA-N 0 0 246.284 0.816 10 0 BCAERN COc1ccc([C@H]2NCCNC2=O)cc1C ZINC000041233942 175198888 /nfs/dbraw/zinc/19/88/88/175198888.db2.gz MUGPFFMXYPHDKO-LLVKDONJSA-N 0 0 220.272 0.764 10 0 BCAERN COc1ccc([C@H]2NCCNC2=O)c(OC)c1 ZINC000095751004 175199002 /nfs/dbraw/zinc/19/90/02/175199002.db2.gz XFHIZZDDEYAPPG-LLVKDONJSA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc2c(c1)NC(=N)O[C@]2(C)O ZINC000196649625 175211811 /nfs/dbraw/zinc/21/18/11/175211811.db2.gz VSUFEURMEIXXJT-JTQLQIEISA-N 0 0 208.217 0.837 10 0 BCAERN COc1ccc2c(c1)[C@H](N)[C@H](C)S2(=O)=O ZINC000043636486 175215939 /nfs/dbraw/zinc/21/59/39/175215939.db2.gz JTBTXVKLJBBBIY-QUBYGPBYSA-N 0 0 227.285 0.871 10 0 BCAERN COc1ccc2onc(CS(N)(=O)=O)c2c1 ZINC000169335049 175232305 /nfs/dbraw/zinc/23/23/05/175232305.db2.gz RROFZVMYVAXITG-UHFFFAOYSA-N 0 0 242.256 0.625 10 0 BCAERN COc1cccc(-n2nc(C)c(C(N)=O)n2)c1 ZINC000073635687 175239238 /nfs/dbraw/zinc/23/92/38/175239238.db2.gz APTAKAAPKPZNMQ-UHFFFAOYSA-N 0 0 232.243 0.683 10 0 BCAERN COc1cccc(C(=O)C[NH2+]CC(=O)[O-])c1 ZINC000098124794 175242428 /nfs/dbraw/zinc/24/24/28/175242428.db2.gz NWLBUTPRNPOFBJ-UHFFFAOYSA-N 0 0 223.228 0.552 10 0 BCAERN COc1cccc(CO)c1OCC(N)=O ZINC000000575336 175269693 /nfs/dbraw/zinc/26/96/93/175269693.db2.gz XUVRGVVNVIPVNA-UHFFFAOYSA-N 0 0 211.217 0.052 10 0 BCAERN COc1cccc(OCC(=O)CO)c1OC ZINC000071532752 175282905 /nfs/dbraw/zinc/28/29/05/175282905.db2.gz MQFPLZCUWDPRBO-UHFFFAOYSA-N 0 0 226.228 0.644 10 0 BCAERN COc1cccc(O[C@H](CC[NH3+])C(=O)[O-])c1 ZINC000077338159 175284885 /nfs/dbraw/zinc/28/48/85/175284885.db2.gz PWBRKDKHTYOFCO-SNVBAGLBSA-N 0 0 225.244 0.876 10 0 BCAERN COc1cccc([C@H]([NH3+])[C@@H](O)C(=O)[O-])c1 ZINC000084477102 175295122 /nfs/dbraw/zinc/29/51/22/175295122.db2.gz ICTHUARFCCZYSQ-DTWKUNHWSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@H]2CS(=O)(=O)CCN2)c1 ZINC000070674948 175296477 /nfs/dbraw/zinc/29/64/77/175296477.db2.gz RDLXYTRXDPLNFR-LLVKDONJSA-N 0 0 241.312 0.754 10 0 BCAERN COc1cccc2c1[C@@H]1CNC(=O)[C@@H]1O2 ZINC000097758936 175305830 /nfs/dbraw/zinc/30/58/30/175305830.db2.gz OVJCLZCASDGMMZ-QUBYGPBYSA-N 0 0 205.213 0.670 10 0 BCAERN COc1ccccc1CN1C(=O)CC[C@H](N)C1=O ZINC000031992936 175325992 /nfs/dbraw/zinc/32/59/92/175325992.db2.gz WEPHIJATLUDKSW-JTQLQIEISA-N 0 0 248.282 0.672 10 0 BCAERN COc1ccccc1CS(N)(=O)=O ZINC000039437777 175332166 /nfs/dbraw/zinc/33/21/66/175332166.db2.gz DLTZHNGIQIVQEP-UHFFFAOYSA-N 0 0 201.247 0.484 10 0 BCAERN COc1ccccc1NS(=O)(=O)CCCO ZINC000057535015 175338729 /nfs/dbraw/zinc/33/87/29/175338729.db2.gz HVVLUIAFVDMWFQ-UHFFFAOYSA-N 0 0 245.300 0.819 10 0 BCAERN COc1ccccc1[C@@H](O)[C@@H]([NH3+])C(=O)[O-] ZINC000076643316 175347248 /nfs/dbraw/zinc/34/72/48/175347248.db2.gz YMOXGPJHSKTSCA-RKDXNWHRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cnc(S(N)(=O)=O)c(OC2CC2)c1 ZINC000095730284 175382047 /nfs/dbraw/zinc/38/20/47/175382047.db2.gz HSHSAPRXRGHIEU-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cncc(C(N)=O)c1OC1CC1 ZINC000095731065 175384681 /nfs/dbraw/zinc/38/46/81/175384681.db2.gz LBJUBLHVGUOGID-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1nc(Cl)nc(NC(C)(C)CO)n1 ZINC000061514032 175392626 /nfs/dbraw/zinc/39/26/26/175392626.db2.gz WVITZGWICPPJLD-UHFFFAOYSA-N 0 0 232.671 0.716 10 0 BCAERN COc1nc(N)c2c(n1)NC(=O)C[C@@H]2C ZINC000034213399 175393059 /nfs/dbraw/zinc/39/30/59/175393059.db2.gz YIUQUCMZCRSPBX-BYPYZUCNSA-N 0 0 208.221 0.513 10 0 BCAERN CS(=O)(=O)CCN1Cc2ccc(N)cc2C1 ZINC000044594712 175422116 /nfs/dbraw/zinc/42/21/16/175422116.db2.gz RBVWDBPONMUHJC-UHFFFAOYSA-N 0 0 240.328 0.629 10 0 BCAERN CS(=O)(=O)CCN1CCc2ccc(N)cc21 ZINC000037744012 175422246 /nfs/dbraw/zinc/42/22/46/175422246.db2.gz ONRRBYUETKGQFT-UHFFFAOYSA-N 0 0 240.328 0.676 10 0 BCAERN CS(=O)(=O)N(N)c1ccc(Cl)cc1 ZINC000071522751 175426251 /nfs/dbraw/zinc/42/62/51/175426251.db2.gz CIBBGCXBSHIBLS-UHFFFAOYSA-N 0 0 220.681 0.980 10 0 BCAERN CS(=O)(=O)NCC(=O)c1ccc(F)cc1 ZINC000049821892 175428577 /nfs/dbraw/zinc/42/85/77/175428577.db2.gz FYPHGVQIGXWFHK-UHFFFAOYSA-N 0 0 231.248 0.558 10 0 BCAERN CSCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000308295153 175458527 /nfs/dbraw/zinc/45/85/27/175458527.db2.gz HSWFGGBECBLTFC-BQBZGAKWSA-N 0 0 207.270 0.281 10 0 BCAERN CSC[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000300761469 175510850 /nfs/dbraw/zinc/51/08/50/175510850.db2.gz KRXSKAONNSLUQX-BDAKNGLRSA-N 0 0 233.333 0.205 10 0 BCAERN C[C@@H](C(F)(F)F)S(=O)(=O)N1CCOC1 ZINC000336294873 175628859 /nfs/dbraw/zinc/62/88/59/175628859.db2.gz ZASHSSNLBKKITJ-YFKPBYRVSA-N 0 0 233.211 0.557 10 0 BCAERN C[C@@H](CC(=O)[O-])NC(=O)CC[C@@H]1CCCC[NH2+]1 ZINC000050949271 175644607 /nfs/dbraw/zinc/64/46/07/175644607.db2.gz QLWBVVMLWVAXMB-UWVGGRQHSA-N 0 0 242.319 0.888 10 0 BCAERN C[C@@H](C[NH3+])C(=O)NC1CCC(C(=O)[O-])CC1 ZINC000054343132 175704418 /nfs/dbraw/zinc/70/44/18/175704418.db2.gz YAOCMJLSGQQSPN-UEJVZZJDSA-N 0 0 228.292 0.341 10 0 BCAERN C[C@@H](CO)NS(=O)(=O)c1ccc(F)c(N)c1 ZINC000035599824 175757227 /nfs/dbraw/zinc/75/72/27/175757227.db2.gz YVJKIUXOGKCFGI-LURJTMIESA-N 0 0 248.279 0.067 10 0 BCAERN C[C@@H]([NH3+])C(=O)Nc1cc(C(=O)[O-])c(F)cc1F ZINC000037001926 175799599 /nfs/dbraw/zinc/79/95/99/175799599.db2.gz YBBRWLGQQQIOFU-SCSAIBSYSA-N 0 0 244.197 0.949 10 0 BCAERN C[C@@H]([NH3+])CC(=O)N1CCC[C@H](CC(=O)[O-])C1 ZINC000054303164 175802715 /nfs/dbraw/zinc/80/27/15/175802715.db2.gz WCICUEMXLAJXRO-RKDXNWHRSA-N 0 0 228.292 0.437 10 0 BCAERN C[C@@H](NC(=O)Cn1cnc(N)n1)c1ccco1 ZINC000038038734 175834609 /nfs/dbraw/zinc/83/46/09/175834609.db2.gz RWZWWOCMSZEXES-SSDOTTSWSA-N 0 0 235.247 0.331 10 0 BCAERN C[C@@H](NC(=O)Cn1cc(N)cn1)c1cccnc1 ZINC000035691838 175835002 /nfs/dbraw/zinc/83/50/02/175835002.db2.gz DDQPAZKFQUQAPO-SECBINFHSA-N 0 0 245.286 0.738 10 0 BCAERN C[C@@H](NC(=O)c1ccc(C[NH3+])cc1)C(=O)[O-] ZINC000032024407 175848727 /nfs/dbraw/zinc/84/87/27/175848727.db2.gz COJOHDHUIVLKRO-SSDOTTSWSA-N 0 0 222.244 0.348 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N(C)Cc1ccco1)C(=O)[O-] ZINC000035387113 175863055 /nfs/dbraw/zinc/86/30/55/175863055.db2.gz ZPIREYNQPYVXOS-MRVPVSSYSA-N 0 0 240.259 0.301 10 0 BCAERN C[C@@H](NS(C)(=O)=O)c1ccc(N)cc1 ZINC000032012946 175910147 /nfs/dbraw/zinc/91/01/47/175910147.db2.gz VDZDDHUWSBQSKX-SSDOTTSWSA-N 0 0 214.290 0.879 10 0 BCAERN C[C@@H](Nc1cc2c(cc1N)CCC(=O)N2)C(N)=O ZINC000035793843 175929586 /nfs/dbraw/zinc/92/95/86/175929586.db2.gz YMYSFTIRZMJXGH-ZCFIWIBFSA-N 0 0 248.286 0.439 10 0 BCAERN C[C@@H](Nc1ccncn1)c1nncn1C ZINC000050419885 175935878 /nfs/dbraw/zinc/93/58/78/175935878.db2.gz GRRHMFPZYDOYSK-SSDOTTSWSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@@H](O)CN(C)C(=O)c1cc(N)c(F)cc1F ZINC000051817352 175964749 /nfs/dbraw/zinc/96/47/49/175964749.db2.gz FMWHNHPYQWFZID-ZCFIWIBFSA-N 0 0 244.241 1.000 10 0 BCAERN C[C@@H](Oc1ccccc1CO)C(=O)NC(N)=O ZINC000020423047 176006203 /nfs/dbraw/zinc/00/62/03/176006203.db2.gz UTHNGTSFRQGCIX-SSDOTTSWSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@@H]([C@H]1CCCO1)N1C(=O)NC2(CC2)C1=O ZINC000329390690 176012501 /nfs/dbraw/zinc/01/25/01/176012501.db2.gz VAFPONJUMOAONI-JGVFFNPUSA-N 0 0 224.260 0.843 10 0 BCAERN C[C@@H](c1cccs1)n1c(N)cc(=O)[nH]c1=O ZINC000035737090 176034481 /nfs/dbraw/zinc/03/44/81/176034481.db2.gz LSRLZGOPRNBHLM-LURJTMIESA-N 0 0 237.284 0.790 10 0 BCAERN C[C@@H]1CCCC[C@@H]1N(C)C(=O)[C@H](N)CC(N)=O ZINC000037806943 176077520 /nfs/dbraw/zinc/07/75/20/176077520.db2.gz RSISJQFVIYGZIX-BBBLOLIVSA-N 0 0 241.335 0.226 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)c1nonc1N ZINC000049834506 176081055 /nfs/dbraw/zinc/08/10/55/176081055.db2.gz CJVKWNZFYDCHQM-RQJHMYQMSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@@H]1CCCC[C@H]1N(C)C(=O)[C@H](N)CC(N)=O ZINC000037806945 176085245 /nfs/dbraw/zinc/08/52/45/176085245.db2.gz RSISJQFVIYGZIX-OPRDCNLKSA-N 0 0 241.335 0.226 10 0 BCAERN C[C@@H]1CCCN1C(=O)Cn1ccc(N)n1 ZINC000050466575 176105424 /nfs/dbraw/zinc/10/54/24/176105424.db2.gz VFCNJPJJCQPVEG-MRVPVSSYSA-N 0 0 208.265 0.476 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1ccnc(N)c1 ZINC000050631136 176109550 /nfs/dbraw/zinc/10/95/50/176109550.db2.gz MTOCTTDUVFZEKG-MRVPVSSYSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCc2cn[nH]c2)O1 ZINC000357007640 176195669 /nfs/dbraw/zinc/19/56/69/176195669.db2.gz ZGYZDHNLSYVHRG-SCZZXKLOSA-N 0 0 223.276 0.636 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2ccn(C)n2)O1 ZINC000124985785 176196573 /nfs/dbraw/zinc/19/65/73/176196573.db2.gz MCGIPQVYCOMWHB-SFYZADRCSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2ccc(N)cn2)C[C@@H](C)O1 ZINC000229596859 176248505 /nfs/dbraw/zinc/24/85/05/176248505.db2.gz MVDYMSIHTHWKBS-NXEZZACHSA-N 0 0 249.314 0.842 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)ccn2)CCO1 ZINC000050697912 176259800 /nfs/dbraw/zinc/25/98/00/176259800.db2.gz WGGMXMYREZOQOD-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1CN(CCOCCO)C[C@@H](C)O1 ZINC000040229341 176292608 /nfs/dbraw/zinc/29/26/08/176292608.db2.gz DBLKAKHIVNBOIT-NXEZZACHSA-N 0 0 203.282 0.105 10 0 BCAERN C[C@@H]1C[NH2+]CCN1Cc1ccc(C(=O)[O-])o1 ZINC000054374071 176326668 /nfs/dbraw/zinc/32/66/68/176326668.db2.gz JSXZTYKYPVVQMB-MRVPVSSYSA-N 0 0 224.260 0.772 10 0 BCAERN C[C@@H]1COCCN1C(=O)c1ccc(Cl)nn1 ZINC000037485584 176334397 /nfs/dbraw/zinc/33/43/97/176334397.db2.gz ZHJRRDIOBYFPSA-SSDOTTSWSA-N 0 0 241.678 0.991 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000305860325 176338666 /nfs/dbraw/zinc/33/86/66/176338666.db2.gz FSIJMEFOGINZPF-WYUUTHIRSA-N 0 0 241.331 0.936 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1CCC(=O)NC1 ZINC000353872719 176345953 /nfs/dbraw/zinc/34/59/53/176345953.db2.gz UJCSPCFTCQQYPA-OPRDCNLKSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@@H]1CSC(N[C@H]2CCCNC2=O)=N1 ZINC000050396876 176349529 /nfs/dbraw/zinc/34/95/29/176349529.db2.gz WHGZVMMPEYBBMC-RQJHMYQMSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)NCCC(=O)Nc1cn[nH]c1 ZINC000030870075 176386947 /nfs/dbraw/zinc/38/69/47/176386947.db2.gz OARVIIVHZIVGIT-APPZFPTMSA-N 0 0 236.275 0.511 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nc2c(cnn2C)c(N)n1 ZINC000278395150 176447032 /nfs/dbraw/zinc/44/70/32/176447032.db2.gz MLKBXIHCDBOVIY-IYSWYEEDSA-N 0 0 218.264 0.766 10 0 BCAERN C[C@@H]1C[C@H]1Nc1ccc(S(N)(=O)=O)cc1N ZINC000052273800 176447256 /nfs/dbraw/zinc/44/72/56/176447256.db2.gz YPUNLHHSSYHWOB-LHLIQPBNSA-N 0 0 241.316 0.737 10 0 BCAERN C[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)C[C@H]2O1 ZINC000096045723 176448789 /nfs/dbraw/zinc/44/87/89/176448789.db2.gz YPEXYHVJSGHJDP-DVVUODLYSA-N 0 0 233.271 0.726 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)C1(O)CCCC1 ZINC000305725176 176470443 /nfs/dbraw/zinc/47/04/43/176470443.db2.gz QZUBXVMTDNDPGD-IUCAKERBSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@@]([NH3+])(Cc1ccc(O)cc1)c1nnn[n-]1 ZINC000059671591 176512351 /nfs/dbraw/zinc/51/23/51/176512351.db2.gz KKEFCBWPSALWFS-SNVBAGLBSA-N 0 0 219.248 0.322 10 0 BCAERN C[C@H](C(=O)N1CCCC1)n1cnc(N)n1 ZINC000037730144 176561460 /nfs/dbraw/zinc/56/14/60/176561460.db2.gz MIJGRUOBVOEJBM-SSDOTTSWSA-N 0 0 209.253 0.044 10 0 BCAERN C[C@H](C(N)=O)[C@H]1Nc2ccccc2NC1=O ZINC000083413745 176590075 /nfs/dbraw/zinc/59/00/75/176590075.db2.gz IPHPOAKLPSKJAQ-IMTBSYHQSA-N 0 0 219.244 0.541 10 0 BCAERN C[C@H](CO)NS(=O)(=O)c1cc(F)ccc1N ZINC000037929519 176705439 /nfs/dbraw/zinc/70/54/39/176705439.db2.gz RVGFPKCKVLTOLM-ZCFIWIBFSA-N 0 0 248.279 0.067 10 0 BCAERN C[C@H](NC(=O)CCCS(C)(=O)=O)C1CC1 ZINC000108680486 176790324 /nfs/dbraw/zinc/79/03/24/176790324.db2.gz DISKDERDYDLUIV-QMMMGPOBSA-N 0 0 233.333 0.726 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCCc2cccnc21)C(N)=O ZINC000193905572 176809337 /nfs/dbraw/zinc/80/93/37/176809337.db2.gz WQKPCNFLRXYTQD-WCBMZHEXSA-N 0 0 247.298 0.492 10 0 BCAERN C[C@H](NCCCS(C)(=O)=O)c1cc[nH]n1 ZINC000038046928 176845545 /nfs/dbraw/zinc/84/55/45/176845545.db2.gz JNLLDMPZYNDCAR-QMMMGPOBSA-N 0 0 231.321 0.495 10 0 BCAERN C[C@H](Nc1c(N)ccc(F)c1F)C(N)=O ZINC000053165129 176931181 /nfs/dbraw/zinc/93/11/81/176931181.db2.gz AZUSUXALDGXPHZ-BYPYZUCNSA-N 0 0 215.203 0.833 10 0 BCAERN C[C@H](O)C[C@]1(O)C(=O)Nc2ccccc21 ZINC000008046432 177002657 /nfs/dbraw/zinc/00/26/57/177002657.db2.gz VHVQUCYGLSMVNS-WRWORJQWSA-N 0 0 207.229 0.597 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CCSC1)[C@H](C)O ZINC000306431598 177003783 /nfs/dbraw/zinc/00/37/83/177003783.db2.gz RLZRBTZJLIRLCU-CSMHCCOUSA-N 0 0 203.307 0.625 10 0 BCAERN C[C@@H](NC(=O)c1cscn1)[C@H](C)O ZINC000306918917 177005062 /nfs/dbraw/zinc/00/50/62/177005062.db2.gz DGRZEYPXCJDLHB-RITPCOANSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](CO)NC(=O)c1ccccc1 ZINC000028641985 177013335 /nfs/dbraw/zinc/01/33/35/177013335.db2.gz HRJKQWCNQJAYRH-WPRPVWTQSA-N 0 0 209.245 0.158 10 0 BCAERN C[C@H](O)[C@H](O)[C@H]1OC(=O)c2cc(O)ccc21 ZINC000034453517 177014014 /nfs/dbraw/zinc/01/40/14/177014014.db2.gz JELOYSWGYATABR-AGEOJFDCSA-N 0 0 224.212 0.345 10 0 BCAERN C[C@H](O)[C@H]1CCN(c2nccnc2N(C)C)C1 ZINC000302185477 177015465 /nfs/dbraw/zinc/01/54/65/177015465.db2.gz HFEBDUUOZHKYRD-UWVGGRQHSA-N 0 0 236.319 0.750 10 0 BCAERN C[C@H]([C@@H]1CCCO1)N1C(=O)NC2(CC2)C1=O ZINC000329390693 177031168 /nfs/dbraw/zinc/03/11/68/177031168.db2.gz VAFPONJUMOAONI-SFYZADRCSA-N 0 0 224.260 0.843 10 0 BCAERN C[C@H](c1cnccn1)S(=O)(=O)N(C)C ZINC000095088645 177052647 /nfs/dbraw/zinc/05/26/47/177052647.db2.gz QKNGZEGHMMYDCA-SSDOTTSWSA-N 0 0 215.278 0.429 10 0 BCAERN C[C@H]1C(=O)NCCN1CC(=O)c1ccn(C)c1 ZINC000104125373 177059846 /nfs/dbraw/zinc/05/98/46/177059846.db2.gz URRLPKAUHAWNAI-VIFPVBQESA-N 0 0 235.287 0.028 10 0 BCAERN C[C@H]1CCCCN1C(=O)C1=NNC(=O)CC1 ZINC000035132793 177071949 /nfs/dbraw/zinc/07/19/49/177071949.db2.gz PKXXONCJTVTZHI-QMMMGPOBSA-N 0 0 223.276 0.653 10 0 BCAERN C[C@H]1CCCC[C@@H]1NC(=O)C1=NNC(=O)CC1 ZINC000035132801 177082283 /nfs/dbraw/zinc/08/22/83/177082283.db2.gz TVCRQDZUGFVMPN-IUCAKERBSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1ccc(N)nc1 ZINC000050631117 177111456 /nfs/dbraw/zinc/11/14/56/177111456.db2.gz RZIFCGCMAFDZHE-QMMMGPOBSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N(C)CCOCCO ZINC000300938269 177123576 /nfs/dbraw/zinc/12/35/76/177123576.db2.gz CXMBYBYRPHUCTF-QWRGUYRKSA-N 0 0 229.320 0.890 10 0 BCAERN C[C@H]1CCC[C@H](NC(=O)c2nc(N)n[nH]2)C1 ZINC000055164738 177136176 /nfs/dbraw/zinc/13/61/76/177136176.db2.gz HYTJTNKRVXKQCK-BQBZGAKWSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@H]1CCN(C(=O)N2CC[C@@](F)(CO)C2)C1 ZINC000336248298 177149767 /nfs/dbraw/zinc/14/97/67/177149767.db2.gz SNJJDQFPYMQFMK-ONGXEEELSA-N 0 0 230.283 0.855 10 0 BCAERN C[C@H]1CCN(C(=O)c2ccc(N)nn2)C1 ZINC000050705915 177153754 /nfs/dbraw/zinc/15/37/54/177153754.db2.gz BQFUHEQPIHGDFN-ZETCQYMHSA-N 0 0 206.249 0.541 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2c[nH]nc2N)C1 ZINC000040717383 177169948 /nfs/dbraw/zinc/16/99/48/177169948.db2.gz NXIFLEIWXSUWQK-LURJTMIESA-N 0 0 230.293 0.022 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(CCO)CC(F)F)O1 ZINC000194843808 177196401 /nfs/dbraw/zinc/19/64/01/177196401.db2.gz OZARUHHTXUGGHZ-JGVFFNPUSA-N 0 0 237.246 0.640 10 0 BCAERN C[C@H]1CN(C(=O)C2=NNC(=O)CC2)C[C@@H]1C ZINC000085629449 177213030 /nfs/dbraw/zinc/21/30/30/177213030.db2.gz SVHSJMRQRZFYCO-YUMQZZPRSA-N 0 0 223.276 0.367 10 0 BCAERN C[C@H]1C[N@H+](CC(C)(C)C(=O)[O-])CCO1 ZINC000051286743 177245822 /nfs/dbraw/zinc/24/58/22/177245822.db2.gz JHFMSQJRPDSXEV-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]([NH3+])C(C)(C)C)C[C@H]1C(=O)[O-] ZINC000104217607 177222534 /nfs/dbraw/zinc/22/25/34/177222534.db2.gz RTYDTSOQEGKTSK-DJLDLDEBSA-N 0 0 242.319 0.539 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)c1csc(N)n1 ZINC000055185528 177231379 /nfs/dbraw/zinc/23/13/79/177231379.db2.gz MXZJRRXXBLGLTD-RQJHMYQMSA-N 0 0 241.316 0.975 10 0 BCAERN C[C@H](C[N@@H+]1CCCO[C@@H](C)C1)C(=O)[O-] ZINC000061919431 177255776 /nfs/dbraw/zinc/25/57/76/177255776.db2.gz HICZFLSGAKQOLX-BDAKNGLRSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@H]1CN(Cc2nnn(C)n2)CCS1 ZINC000194434735 177272399 /nfs/dbraw/zinc/27/23/99/177272399.db2.gz KCRZACNLUISVJT-ZETCQYMHSA-N 0 0 213.310 0.147 10 0 BCAERN C[C@H]1CN(c2ncnc(Cl)c2N)CCO1 ZINC000060837050 177278912 /nfs/dbraw/zinc/27/89/12/177278912.db2.gz BTOJZPICZFIWIR-LURJTMIESA-N 0 0 228.683 0.937 10 0 BCAERN C[C@H]1CN(c2ncns2)C[C@H](CO)O1 ZINC000299915691 177279288 /nfs/dbraw/zinc/27/92/88/177279288.db2.gz RJIOVCMSIOFMGV-NKWVEPMBSA-N 0 0 215.278 0.124 10 0 BCAERN C[C@H]1C[NH2+]C[C@@H]1C(=O)N(C)CCCC(=O)[O-] ZINC000082559665 177285802 /nfs/dbraw/zinc/28/58/02/177285802.db2.gz WPYBYPCTHCJBRQ-IUCAKERBSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cnc(Cl)cn1 ZINC000225935465 177290799 /nfs/dbraw/zinc/29/07/99/177290799.db2.gz USPZFPJHISNMRH-ZETCQYMHSA-N 0 0 241.678 0.991 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cccnc1 ZINC000040634145 177291235 /nfs/dbraw/zinc/29/12/35/177291235.db2.gz YFZQHCCEZBSIQR-VIFPVBQESA-N 0 0 206.245 0.943 10 0 BCAERN C[C@H]1COCC[C@H]1S(=O)(=O)NC1CC1 ZINC000095091044 177297312 /nfs/dbraw/zinc/29/73/12/177297312.db2.gz WFGUJQHSNGSKKN-IONNQARKSA-N 0 0 219.306 0.493 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cn[nH]c1 ZINC000155134100 177298546 /nfs/dbraw/zinc/29/85/46/177298546.db2.gz NZXXODYSTUDCSU-OCAPTIKFSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@H]1CSC2=C(S1)C(=O)NC2=O ZINC000196353121 177303056 /nfs/dbraw/zinc/30/30/56/177303056.db2.gz JKDPFGPLZGFZCI-VKHMYHEASA-N 0 0 201.272 0.723 10 0 BCAERN C[C@@H](NC1=N[C@@H](C)CS1)C(=O)N(C)C ZINC000042572584 177302735 /nfs/dbraw/zinc/30/27/35/177302735.db2.gz RTHKYQGTYXHWPX-NKWVEPMBSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@H]1C[C@@H](NC(=O)c2cc[nH]c(=O)c2)CCO1 ZINC000220138623 177329406 /nfs/dbraw/zinc/32/94/06/177329406.db2.gz QXXRREHTBTTXPE-WPRPVWTQSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CCc1cnn(C)c1 ZINC000171046992 177346629 /nfs/dbraw/zinc/34/66/29/177346629.db2.gz ORPXLULKMJBBFX-WPRPVWTQSA-N 0 0 207.277 0.877 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccccc1N ZINC000052271591 177350017 /nfs/dbraw/zinc/35/00/17/177350017.db2.gz REJHTTQHIOXTJV-CBAPKCEASA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Cn1c2ccccc2[nH]c1=O ZINC000171050834 177383241 /nfs/dbraw/zinc/38/32/41/177383241.db2.gz NDLOLSRBURXCPB-WCBMZHEXSA-N 0 0 245.282 0.854 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc2c(c1)C(=O)NC2=O ZINC000104896655 177384643 /nfs/dbraw/zinc/38/46/43/177384643.db2.gz LEAUQXISBCPHOI-QUBYGPBYSA-N 0 0 244.250 0.708 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cscn1 ZINC000282175726 177393024 /nfs/dbraw/zinc/39/30/24/177393024.db2.gz QZOFSJSXHPYZRW-RQJHMYQMSA-N 0 0 239.300 0.540 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1CCCC1 ZINC000336551461 177393385 /nfs/dbraw/zinc/39/33/85/177393385.db2.gz ULXFBYBDVTVLGT-PSASIEDQSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cccn1C ZINC000281721142 177393387 /nfs/dbraw/zinc/39/33/87/177393387.db2.gz GMUPOGKVBNXNIE-BDAKNGLRSA-N 0 0 235.287 0.422 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NCC(F)(F)F ZINC000306437953 177393936 /nfs/dbraw/zinc/39/39/36/177393936.db2.gz FXQHJSPOGGZNMX-PHDIDXHHSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cncc(O)c1 ZINC000282706869 177394148 /nfs/dbraw/zinc/39/41/48/177394148.db2.gz YDZVITITCGOWFX-GMSGAONNSA-N 0 0 249.270 0.184 10 0 BCAERN Cc1[nH]c2c(c1C)c(=O)n(C)c(=O)n2C ZINC000003604815 177509828 /nfs/dbraw/zinc/50/98/28/177509828.db2.gz GXQXJJKEJMEULF-UHFFFAOYSA-N 0 0 207.233 0.182 10 0 BCAERN C[C@H]1CC[C@H](O)CN1Cc1cnns1 ZINC000307062915 487642656 /nfs/dbraw/zinc/64/26/56/487642656.db2.gz NKXQZCHIPCWRFJ-YUMQZZPRSA-N 0 0 213.306 0.883 10 0 BCAERN CO[C@H](C(=O)N1CC[C@@H](CCO)C1)C1CC1 ZINC000472357097 225096973 /nfs/dbraw/zinc/09/69/73/225096973.db2.gz XYVVGNLWTPXSQC-ONGXEEELSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1ccnc(N2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401734157 226361859 /nfs/dbraw/zinc/36/18/59/226361859.db2.gz GOMRRCODLAMZJJ-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN CO[C@@]1(C(=O)N(C)CCCCCO)CCOC1 ZINC000402393687 226370986 /nfs/dbraw/zinc/37/09/86/226370986.db2.gz WNLPXLYULCMGDH-LBPRGKRZSA-N 0 0 245.319 0.413 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]2OC(=O)[C@@H]21 ZINC000238137292 487664872 /nfs/dbraw/zinc/66/48/72/487664872.db2.gz BFEBPAQZIFALKM-RNFRBKRXSA-N 0 0 213.233 0.921 10 0 BCAERN Nc1cnc(C(=O)NCC[C@@H]2CCCO2)cn1 ZINC000228569067 487678880 /nfs/dbraw/zinc/67/88/80/487678880.db2.gz TYCALFFTQRARBD-QMMMGPOBSA-N 0 0 236.275 0.358 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1cncc(O)c1 ZINC000399209662 262779787 /nfs/dbraw/zinc/77/97/87/262779787.db2.gz QFOPCPGVYMKUEH-WPRPVWTQSA-N 0 0 236.271 0.773 10 0 BCAERN Cc1ccc(C(=O)NC[C@@H](O)C(C)(C)C)nn1 ZINC000396483182 262804997 /nfs/dbraw/zinc/80/49/97/262804997.db2.gz HLOBLCDEFXMQAB-SNVBAGLBSA-N 0 0 237.303 0.922 10 0 BCAERN CC(C)OC(=O)N1CCC(C(N)=O)CC1 ZINC000145007983 262925180 /nfs/dbraw/zinc/92/51/80/262925180.db2.gz CLDLKDUIZPYCMY-UHFFFAOYSA-N 0 0 214.265 0.729 10 0 BCAERN OC[C@H]1COCCN1CCCCCF ZINC000388712355 487704942 /nfs/dbraw/zinc/70/49/42/487704942.db2.gz RPQCEDSBHNGXOB-JTQLQIEISA-N 0 0 205.273 0.819 10 0 BCAERN CCCCS(=O)(=O)NCC1CC(O)C1 ZINC000084448487 487706128 /nfs/dbraw/zinc/70/61/28/487706128.db2.gz FXUBCBOITPAFCQ-UHFFFAOYSA-N 0 0 221.322 0.477 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[NH2+][C@H]1C ZINC000384339405 487709843 /nfs/dbraw/zinc/70/98/43/487709843.db2.gz CCLIGWWUXNBECX-LPEHRKFASA-N 0 0 242.319 0.696 10 0 BCAERN O=C(NCCOC1CCCC1)[C@@H]1COCCN1 ZINC000088372531 487723973 /nfs/dbraw/zinc/72/39/73/487723973.db2.gz FJIJKRJBBDKGMK-NSHDSACASA-N 0 0 242.319 0.050 10 0 BCAERN Cc1cc(CNC(=O)[C@@H]2CC[C@@H](C)O2)[nH]n1 ZINC000675638018 487757398 /nfs/dbraw/zinc/75/73/98/487757398.db2.gz RJHRJQKXTMGFII-SCZZXKLOSA-N 0 0 223.276 0.902 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000666323311 487788191 /nfs/dbraw/zinc/78/81/91/487788191.db2.gz YJJREGMMVHREDL-AEJSXWLSSA-N 0 0 231.292 0.332 10 0 BCAERN CC[C@@H](COC)NC(=O)[C@@H](C)COC ZINC000151256063 487803139 /nfs/dbraw/zinc/80/31/39/487803139.db2.gz HHVYQGYTKVJFFU-IUCAKERBSA-N 0 0 203.282 0.810 10 0 BCAERN C[NH2+][C@@H](C)CNC(=O)c1ccc(F)cc1[O-] ZINC000234427509 487826057 /nfs/dbraw/zinc/82/60/57/487826057.db2.gz DXYIZDWZJNWYCB-ZETCQYMHSA-N 0 0 226.251 0.869 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CCCCO1 ZINC000676471614 487852587 /nfs/dbraw/zinc/85/25/87/487852587.db2.gz QPZVABVVBJFQTO-GMTAPVOTSA-N 0 0 227.304 0.975 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)[C@H](C)C(=O)[O-] ZINC000253266798 487858824 /nfs/dbraw/zinc/85/88/24/487858824.db2.gz XXPFAUWSDGQCCM-VHSXEESVSA-N 0 0 242.319 0.650 10 0 BCAERN CC[N@@H+]1CCC[C@H]1CN(C)C(=O)[C@H](C)C(=O)[O-] ZINC000253266796 487858859 /nfs/dbraw/zinc/85/88/59/487858859.db2.gz XXPFAUWSDGQCCM-UWVGGRQHSA-N 0 0 242.319 0.650 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C2CC(C)C2)CCO1 ZINC000531000968 322959751 /nfs/dbraw/zinc/95/97/51/322959751.db2.gz BOMQEFVDFWUHCG-RTBKNWGFSA-N 0 0 241.287 0.433 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1ccc(N)cn1 ZINC000156827629 487874964 /nfs/dbraw/zinc/87/49/64/487874964.db2.gz WHMQSHUXMGWVTI-SNVBAGLBSA-N 0 0 235.287 0.915 10 0 BCAERN CSc1ccnc(N[C@@H]2CCCNC2=O)n1 ZINC000386637176 487879163 /nfs/dbraw/zinc/87/91/63/487879163.db2.gz NNZPACXRNYPLMM-SSDOTTSWSA-N 0 0 238.316 0.889 10 0 BCAERN CCc1cc(C(=O)NCC2CC(O)C2)n(C)n1 ZINC000090126979 487905827 /nfs/dbraw/zinc/90/58/27/487905827.db2.gz YNJXQGRXXVLLRC-UHFFFAOYSA-N 0 0 237.303 0.483 10 0 BCAERN CC(C)[C@@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000083415127 487908098 /nfs/dbraw/zinc/90/80/98/487908098.db2.gz RXAJZRIVEFWKKI-BDAKNGLRSA-N 0 0 201.266 0.816 10 0 BCAERN O=C(NCC1CCSCC1)[C@@H]1COCCN1 ZINC000158035583 487935583 /nfs/dbraw/zinc/93/55/83/487935583.db2.gz BIKOHMMAQCKYQD-JTQLQIEISA-N 0 0 244.360 0.234 10 0 BCAERN CC1(C)N/C(=C\[N+](=O)[O-])C(C)(C)N1O ZINC000100503914 487946546 /nfs/dbraw/zinc/94/65/46/487946546.db2.gz STQLHIHOESRNFM-WAYWQWQTSA-N 0 0 200.218 0.870 10 0 BCAERN CCC1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000083872870 487954801 /nfs/dbraw/zinc/95/48/01/487954801.db2.gz DWNCKHRNGZNKBI-NSHDSACASA-N 0 0 226.320 0.623 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)Cc2cnn(C)c2)O1 ZINC000130281638 323010651 /nfs/dbraw/zinc/01/06/51/323010651.db2.gz LVROELBEXRMVSJ-GXSJLCMTSA-N 0 0 237.303 0.946 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)Nc2ccnn2C)O1 ZINC000151344696 323015687 /nfs/dbraw/zinc/01/56/87/323015687.db2.gz NNWFNPMORIBVFA-HTQZYQBOSA-N 0 0 209.249 0.926 10 0 BCAERN COC[C@@H]([NH3+])C(=O)N1CCCc2ccccc21 ZINC000159580642 323038572 /nfs/dbraw/zinc/03/85/72/323038572.db2.gz WFQWEDGHOFFNIL-LLVKDONJSA-N 0 0 234.299 0.940 10 0 BCAERN CC(C)CCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110351412 323079119 /nfs/dbraw/zinc/07/91/19/323079119.db2.gz ANSUTBJTTPHKMU-VIFPVBQESA-N 0 0 212.293 0.675 10 0 BCAERN CCCNC(=O)N(CCOC)CCOC ZINC000135788068 323091191 /nfs/dbraw/zinc/09/11/91/323091191.db2.gz NKTQSQIXDOCBDS-UHFFFAOYSA-N 0 0 218.297 0.701 10 0 BCAERN CC1CC(C(=O)N2C[C@@H](C)O[C@H](CO)C2)C1 ZINC000527304968 323096983 /nfs/dbraw/zinc/09/69/83/323096983.db2.gz SDXXMEDCNAIHKB-DJRKXVOMSA-N 0 0 227.304 0.641 10 0 BCAERN CC1CC(C(=O)NCCc2nnc[nH]2)C1 ZINC000531487516 323098475 /nfs/dbraw/zinc/09/84/75/323098475.db2.gz QELBWEUBAMLALI-UHFFFAOYSA-N 0 0 208.265 0.510 10 0 BCAERN O=C(Nc1nc2ccccc2[nH]1)[C@@H]1CNC(=O)C1 ZINC000110340609 323116488 /nfs/dbraw/zinc/11/64/88/323116488.db2.gz DYIYXJWODWIWCS-ZETCQYMHSA-N 0 0 244.254 0.638 10 0 BCAERN CN(Cc1ccccc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110340898 323116517 /nfs/dbraw/zinc/11/65/17/323116517.db2.gz CZJFKVOFCKNRJY-LLVKDONJSA-N 0 0 232.283 0.781 10 0 BCAERN COc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110341086 323116600 /nfs/dbraw/zinc/11/66/00/323116600.db2.gz DIFKBXBGSPZWTG-QMMMGPOBSA-N 0 0 234.255 0.770 10 0 BCAERN O=C(Nc1ccc2n[nH]cc2c1)[C@H]1CNC(=O)C1 ZINC000110350263 323116821 /nfs/dbraw/zinc/11/68/21/323116821.db2.gz DZDJEHVEVRMAQR-MRVPVSSYSA-N 0 0 244.254 0.638 10 0 BCAERN CCC[C@H](CC)NC(=O)[C@@H]1CNC(=O)C1 ZINC000110356646 323116986 /nfs/dbraw/zinc/11/69/86/323116986.db2.gz FGXNYCUZELGBII-IUCAKERBSA-N 0 0 212.293 0.817 10 0 BCAERN CN(C)c1ncccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110352975 323116991 /nfs/dbraw/zinc/11/69/91/323116991.db2.gz SNZGZUHJPMWBJD-QMMMGPOBSA-N 0 0 248.286 0.222 10 0 BCAERN Cc1csc(CNC(=O)[C@H]2CNC(=O)C2)n1 ZINC000110359238 323117192 /nfs/dbraw/zinc/11/71/92/323117192.db2.gz ZNLVZDAJYQGFBP-SSDOTTSWSA-N 0 0 239.300 0.204 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)[C@H]2CNC(=O)C2)o1 ZINC000110360047 323117193 /nfs/dbraw/zinc/11/71/93/323117193.db2.gz VIMNTHINMVFZQK-RKDXNWHRSA-N 0 0 236.271 0.901 10 0 BCAERN CC(C)CCOCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110361969 323117693 /nfs/dbraw/zinc/11/76/93/323117693.db2.gz BGPFZGMXODMEFR-SNVBAGLBSA-N 0 0 242.319 0.301 10 0 BCAERN O=C(N[C@@H]1COc2ccccc21)c1cn[nH]n1 ZINC000110448243 323118434 /nfs/dbraw/zinc/11/84/34/323118434.db2.gz CYIBPACAEBPGQI-SECBINFHSA-N 0 0 230.227 0.668 10 0 BCAERN O=C(NC[C@@H]1CC[C@H]2C[C@H]2C1)[C@@H]1CNC(=O)C1 ZINC000403260383 323132784 /nfs/dbraw/zinc/13/27/84/323132784.db2.gz XLGAFPOXJUHGDF-YTWAJWBKSA-N 0 0 236.315 0.675 10 0 BCAERN C[C@@H](O)[C@H]1CCCN(C(=O)[C@@H]2CCCO2)C1 ZINC000163560148 323145315 /nfs/dbraw/zinc/14/53/15/323145315.db2.gz RHLMCBVUSQRYFN-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H](COC)C1CC1 ZINC000152270938 323158240 /nfs/dbraw/zinc/15/82/40/323158240.db2.gz TWLXJAILRUDVNA-SCZZXKLOSA-N 0 0 215.293 0.810 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ccno2)C1 ZINC000308866484 323180272 /nfs/dbraw/zinc/18/02/72/323180272.db2.gz XBZGDINJVQTKII-WCBMZHEXSA-N 0 0 212.249 0.256 10 0 BCAERN CC(C)[C@H](C)NC(=O)CCCCNC(N)=O ZINC000052835050 323195571 /nfs/dbraw/zinc/19/55/71/323195571.db2.gz HLWCXZODFYGHGP-VIFPVBQESA-N 0 0 229.324 0.986 10 0 BCAERN CCS(=O)(=O)CC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000053023513 323196230 /nfs/dbraw/zinc/19/62/30/323196230.db2.gz ZECBEWUJNCGPAV-BDAKNGLRSA-N 0 0 249.332 0.105 10 0 BCAERN CCS(=O)(=O)CC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000053023512 323196265 /nfs/dbraw/zinc/19/62/65/323196265.db2.gz ZECBEWUJNCGPAV-IUCAKERBSA-N 0 0 249.332 0.105 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1ncccc1O ZINC000399168128 323198565 /nfs/dbraw/zinc/19/85/65/323198565.db2.gz FRCVFIYUAXZALU-DTWKUNHWSA-N 0 0 236.271 0.773 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)CC[C@@H]2C)O1 ZINC000399256403 323202124 /nfs/dbraw/zinc/20/21/24/323202124.db2.gz RBKJUVFBFGUPGE-ZRUFSTJUSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@H]1CC[C@@H](O)C[N@@H+]1CCc1cnn(C)c1 ZINC000399302436 323203343 /nfs/dbraw/zinc/20/33/43/323203343.db2.gz XSDUQBKGSKAHHK-CMPLNLGQSA-N 0 0 223.320 0.808 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1Cc1ccn(C)n1 ZINC000399326691 323203792 /nfs/dbraw/zinc/20/37/92/323203792.db2.gz LWVPHFAENBWAJD-GXSJLCMTSA-N 0 0 209.293 0.765 10 0 BCAERN CCCNS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399348941 323204436 /nfs/dbraw/zinc/20/44/36/323204436.db2.gz XLVXHIOQLLEKBU-DTWKUNHWSA-N 0 0 236.337 0.076 10 0 BCAERN O=C(NCCCC1CC1)[C@@H]1COCCN1 ZINC000158445650 487957754 /nfs/dbraw/zinc/95/77/54/487957754.db2.gz AQBGDLFLLMRIAA-JTQLQIEISA-N 0 0 212.293 0.281 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N[C@@H]1COC[C@H]1O ZINC000323050859 323526611 /nfs/dbraw/zinc/52/66/11/323526611.db2.gz IJSBWOWGWYOTKE-AXTSPUMRSA-N 0 0 213.277 0.299 10 0 BCAERN Cc1nn(C)c(C)c1C[C@@H]1CCC(=O)N1 ZINC000134326052 323943468 /nfs/dbraw/zinc/94/34/68/323943468.db2.gz UEAWDBIXGVJUSU-VIFPVBQESA-N 0 0 207.277 0.858 10 0 BCAERN Cc1nn(C)c(C)c1C[C@H]1CCC(=O)N1 ZINC000134326076 323943706 /nfs/dbraw/zinc/94/37/06/323943706.db2.gz UEAWDBIXGVJUSU-SECBINFHSA-N 0 0 207.277 0.858 10 0 BCAERN CCOC(=O)[C@@](COC)(ON)C(C)C ZINC000536960068 323972915 /nfs/dbraw/zinc/97/29/15/323972915.db2.gz NAPYZAZNKOOHQW-VIFPVBQESA-N 0 0 205.254 0.481 10 0 BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCO1)C(=O)OC ZINC000059593542 324014563 /nfs/dbraw/zinc/01/45/63/324014563.db2.gz JIRZCOVCXAIYMJ-KXUCPTDWSA-N 0 0 243.303 0.869 10 0 BCAERN CC[C@](C)(OC)C(=O)NCC1CC(O)C1 ZINC000234113550 324114654 /nfs/dbraw/zinc/11/46/54/324114654.db2.gz ZVNMFMQSXDBPBE-AMUVOQDHSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCc2ccnn2C)O1 ZINC000129715976 324980389 /nfs/dbraw/zinc/98/03/89/324980389.db2.gz UAPOCNCPWUECEK-WPRPVWTQSA-N 0 0 223.276 0.604 10 0 BCAERN COC[C@@H](O)CCNC(=O)N[C@H](C)C(C)C ZINC000130875848 325098659 /nfs/dbraw/zinc/09/86/59/325098659.db2.gz GPRAGJYQPNHVLH-ZJUUUORDSA-N 0 0 232.324 0.728 10 0 BCAERN CC1CC(C(=O)NCC(F)(F)CO)C1 ZINC000545244026 325200288 /nfs/dbraw/zinc/20/02/88/325200288.db2.gz IPLHFQATPLFNMS-UHFFFAOYSA-N 0 0 207.220 0.776 10 0 BCAERN COC(=O)[C@H]1COCCN1C(=O)OC(C)C ZINC000132495114 325221580 /nfs/dbraw/zinc/22/15/80/325221580.db2.gz YVLFHDYILLFVBR-MRVPVSSYSA-N 0 0 231.248 0.405 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CCOC2)C[C@@H](C)O1 ZINC000249796614 325661316 /nfs/dbraw/zinc/66/13/16/325661316.db2.gz AGAHCPKSEHLHKF-BBBLOLIVSA-N 0 0 213.277 0.659 10 0 BCAERN Cn1ncc2c1ncnc2NCC1CC(O)C1 ZINC000091525151 325687306 /nfs/dbraw/zinc/68/73/06/325687306.db2.gz OERADPWQJMIGNZ-UHFFFAOYSA-N 0 0 233.275 0.546 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)[C@@H](C)C(=O)[O-] ZINC000122212896 487969186 /nfs/dbraw/zinc/96/91/86/487969186.db2.gz XXPFAUWSDGQCCM-NXEZZACHSA-N 0 0 242.319 0.650 10 0 BCAERN CC(=O)N[C@@H]1CCCN(Cc2c[nH]nc2C)C1 ZINC000153944430 326121661 /nfs/dbraw/zinc/12/16/61/326121661.db2.gz AOCHEGKCZPPQRB-GFCCVEGCSA-N 0 0 236.319 0.819 10 0 BCAERN CC(=O)N[C@H]1CCCN(Cc2c[nH]nc2C)C1 ZINC000153944315 326121953 /nfs/dbraw/zinc/12/19/53/326121953.db2.gz AOCHEGKCZPPQRB-LBPRGKRZSA-N 0 0 236.319 0.819 10 0 BCAERN O=C(CSC[C@@H](O)CO)Nc1ccncc1 ZINC000154428026 326143538 /nfs/dbraw/zinc/14/35/38/326143538.db2.gz TULRCQAPQSVCQP-VIFPVBQESA-N 0 0 242.300 0.107 10 0 BCAERN COc1cc(NC(=O)[C@@H]2CC[C@@H](C)O2)ncn1 ZINC000157965975 326301747 /nfs/dbraw/zinc/30/17/47/326301747.db2.gz BUKKRYGOVVGUEC-SFYZADRCSA-N 0 0 237.259 0.991 10 0 BCAERN CCc1cnc(CN[C@H]2CCC(=O)N[C@@H]2C)o1 ZINC000568379294 326351034 /nfs/dbraw/zinc/35/10/34/326351034.db2.gz DDHYILRTLKDUJF-SCZZXKLOSA-N 0 0 237.303 0.994 10 0 BCAERN COC(=O)CCCNc1ccc2nccnc2n1 ZINC000568714832 326372930 /nfs/dbraw/zinc/37/29/30/326372930.db2.gz DGUAWESKEHXVFZ-UHFFFAOYSA-N 0 0 246.270 0.763 10 0 BCAERN C[C@@H]1CN([C@@H]2CCC[C@H]2O)C[C@@H](C)S1(=O)=O ZINC000400820401 487991471 /nfs/dbraw/zinc/99/14/71/487991471.db2.gz CLNVRLAIERKZNW-GWOFURMSSA-N 0 0 247.360 0.407 10 0 BCAERN Cc1ncsc1CCN1CCOC[C@@H]1CO ZINC000159273137 488017902 /nfs/dbraw/zinc/01/79/02/488017902.db2.gz MFQRKQZBYJICAR-JTQLQIEISA-N 0 0 242.344 0.687 10 0 BCAERN OC[C@H]1COCCN1CCOCC(F)(F)F ZINC000159298038 488020906 /nfs/dbraw/zinc/02/09/06/488020906.db2.gz QYHLDCZPBZANFC-QMMMGPOBSA-N 0 0 243.225 0.258 10 0 BCAERN CCSc1nnc(C(=O)NC)c(NC)n1 ZINC000584658587 488020610 /nfs/dbraw/zinc/02/06/10/488020610.db2.gz IQCRGEWXDZKDJT-UHFFFAOYSA-N 0 0 227.293 0.385 10 0 BCAERN CC(C)CC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774527 488021464 /nfs/dbraw/zinc/02/14/64/488021464.db2.gz HAXWWXIUPNCCTR-LLVKDONJSA-N 0 0 228.336 0.822 10 0 BCAERN CCCC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774510 488021603 /nfs/dbraw/zinc/02/16/03/488021603.db2.gz XKMXKTMXGPFUHW-JTQLQIEISA-N 0 0 214.309 0.576 10 0 BCAERN O=C(N[C@H]1CCSC1)[C@H]1CC(F)(F)CN1 ZINC000309653339 488026967 /nfs/dbraw/zinc/02/69/67/488026967.db2.gz UOMQNJFBICBJCH-NKWVEPMBSA-N 0 0 236.287 0.605 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1CCCS1 ZINC000084447187 488052519 /nfs/dbraw/zinc/05/25/19/488052519.db2.gz JHGKZMZXUCNNTK-AMDVSUOASA-N 0 0 215.318 0.769 10 0 BCAERN CCC(CC)[C@H](O)CNC(=O)[C@H]1CNC(=O)C1 ZINC000111655400 488059413 /nfs/dbraw/zinc/05/94/13/488059413.db2.gz LQPBBFGJLHVZRK-NXEZZACHSA-N 0 0 242.319 0.036 10 0 BCAERN OC[C@H]1COCCN1Cc1cncc(F)c1 ZINC000236500754 488067227 /nfs/dbraw/zinc/06/72/27/488067227.db2.gz FENQIKJPYLFDPV-NSHDSACASA-N 0 0 226.251 0.414 10 0 BCAERN [NH3+]C[C@@H](NC(=O)Cc1ccncc1)C(F)(F)F ZINC000401800834 488069019 /nfs/dbraw/zinc/06/90/19/488069019.db2.gz MUJKUPUAWGNMNA-MRVPVSSYSA-N 0 0 247.220 0.630 10 0 BCAERN O=C(CCCCO)N[C@H]1CCCC[C@H]1O ZINC000092174382 488085334 /nfs/dbraw/zinc/08/53/34/488085334.db2.gz PAAKMAUKXNFOTJ-VHSXEESVSA-N 0 0 215.293 0.569 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N(CC(=O)[O-])CC1CC1 ZINC000136419165 488102376 /nfs/dbraw/zinc/10/23/76/488102376.db2.gz INVNVHGZQSVNGD-SNVBAGLBSA-N 0 0 242.319 0.683 10 0 BCAERN CC(C)C[C@H](NC(=O)C[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136414746 488102625 /nfs/dbraw/zinc/10/26/25/488102625.db2.gz BJVGWDXIQSEVRC-ZJUUUORDSA-N 0 0 244.335 0.975 10 0 BCAERN COc1c(N)ncnc1NC[C@@H]1CCC[C@@H]1O ZINC000134912063 487543109 /nfs/dbraw/zinc/54/31/09/487543109.db2.gz PSCSXONZYPFXSK-YUMQZZPRSA-N 0 0 238.291 0.640 10 0 BCAERN CCC[C@H](C)NC(=O)N1CCO[C@@H](CO)C1 ZINC000674291511 487551671 /nfs/dbraw/zinc/55/16/71/487551671.db2.gz ZFTQNCFVUDRFGF-VHSXEESVSA-N 0 0 230.308 0.578 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CCCOC1 ZINC000673908971 487476512 /nfs/dbraw/zinc/47/65/12/487476512.db2.gz QLMVAHXCQDKVHQ-AXFHLTTASA-N 0 0 227.304 0.833 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1ccon1 ZINC000673903309 487473532 /nfs/dbraw/zinc/47/35/32/487473532.db2.gz CAJAYDJJCOIQNI-HTQZYQBOSA-N 0 0 210.233 0.708 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CCOC1 ZINC000673905500 487474704 /nfs/dbraw/zinc/47/47/04/487474704.db2.gz FSKKBQKZJNEPDY-BBBLOLIVSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CCCOC1 ZINC000673908974 487476599 /nfs/dbraw/zinc/47/65/99/487476599.db2.gz QLMVAHXCQDKVHQ-HBNTYKKESA-N 0 0 227.304 0.833 10 0 BCAERN O=C(C[C@@H]1CCOC1)N[C@@H]1CCC[C@H](O)C1 ZINC000673909433 487476680 /nfs/dbraw/zinc/47/66/80/487476680.db2.gz TWXZZSAOIVSNCB-AXFHLTTASA-N 0 0 227.304 0.833 10 0 BCAERN Cn1ccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)n1 ZINC000673909929 487476687 /nfs/dbraw/zinc/47/66/87/487476687.db2.gz WOBRIGHXZTWLIA-RKDXNWHRSA-N 0 0 223.276 0.453 10 0 BCAERN C[C@@H](C[N@H+](C)C[C@@H]1CCCN1C)C(=O)[O-] ZINC000086188989 487489126 /nfs/dbraw/zinc/48/91/26/487489126.db2.gz YEGNVYDRVVPLKP-UWVGGRQHSA-N 0 0 214.309 0.733 10 0 BCAERN CCc1noc(CN[C@@H]2CCC(=O)N[C@H]2C)n1 ZINC000685045509 487497105 /nfs/dbraw/zinc/49/71/05/487497105.db2.gz XATWKBWESKBVOE-JGVFFNPUSA-N 0 0 238.291 0.389 10 0 BCAERN CNC(=O)CCN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300245847 487505914 /nfs/dbraw/zinc/50/59/14/487505914.db2.gz CZZLETBWRAAWKH-ILWJIGKKSA-N 0 0 224.304 0.627 10 0 BCAERN C[C@H]1C(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252476317 487825176 /nfs/dbraw/zinc/82/51/76/487825176.db2.gz UYFPYOZWAWNCIE-QEYWKRMJSA-N 0 0 222.288 0.379 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])[C@@H]1C[NH3+] ZINC000310482501 488032935 /nfs/dbraw/zinc/03/29/35/488032935.db2.gz LWQLNKNVUPRLAK-ZYUZMQFOSA-N 0 0 240.303 0.293 10 0 BCAERN COC(=O)c1ccc(NNC(C)=O)cc1 ZINC000115901005 488170708 /nfs/dbraw/zinc/17/07/08/488170708.db2.gz MRTYDOBHXQLQMN-UHFFFAOYSA-N 0 0 208.217 0.936 10 0 BCAERN Cn1cc(CC(=O)N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000673909032 488177165 /nfs/dbraw/zinc/17/71/65/488177165.db2.gz ZOOFIVMYYVASJB-MNOVXSKESA-N 0 0 237.303 0.382 10 0 BCAERN O=C([C@@H]1COCCN1)N1CCC2(CCC2)CC1 ZINC000308688747 488214827 /nfs/dbraw/zinc/21/48/27/488214827.db2.gz CEASPXJOXBUXKQ-NSHDSACASA-N 0 0 238.331 0.768 10 0 BCAERN CC(=O)NC1CN(c2ncnc3onc(C)c32)C1 ZINC000192545966 488230662 /nfs/dbraw/zinc/23/06/62/488230662.db2.gz WEMFAPURPMJRBS-UHFFFAOYSA-N 0 0 247.258 0.251 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)N1CC(O)C1)CC2 ZINC000220620281 490063553 /nfs/dbraw/zinc/06/35/53/490063553.db2.gz CVSMCKILKGFMID-QMMMGPOBSA-N 0 0 235.287 0.026 10 0 BCAERN O=C(NCCCOCC1CC1)[C@@H]1CNC(=O)C1 ZINC000110358194 490105506 /nfs/dbraw/zinc/10/55/06/490105506.db2.gz UGPJCWSXFBXMEZ-JTQLQIEISA-N 0 0 240.303 0.055 10 0 BCAERN O=C1NC[C@H](CO[C@@H]2CCCCO2)O1 ZINC000034583442 490106384 /nfs/dbraw/zinc/10/63/84/490106384.db2.gz DTUQLFHOLZZAEY-HTQZYQBOSA-N 0 0 201.222 0.638 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H](C)C2CC2)CCOC1 ZINC000401706536 490133361 /nfs/dbraw/zinc/13/33/61/490133361.db2.gz HBDMHFKPSZZJGK-CABZTGNLSA-N 0 0 227.304 0.954 10 0 BCAERN C[C@@H](N[C@H]1CCCNC1=O)c1nccn1C ZINC000070008221 490194257 /nfs/dbraw/zinc/19/42/57/490194257.db2.gz CAQKWNDAQWJETO-BDAKNGLRSA-N 0 0 222.292 0.349 10 0 BCAERN Cc1cncc(-n2ccc(=O)c(CO)n2)c1 ZINC000222937253 490237099 /nfs/dbraw/zinc/23/70/99/490237099.db2.gz YRGBVYCDIGDOOY-UHFFFAOYSA-N 0 0 217.228 0.428 10 0 BCAERN Cn1ncc(C(=O)N[C@H]2CCCC[C@H]2O)c1N ZINC000123543225 490242779 /nfs/dbraw/zinc/24/27/79/490242779.db2.gz SFXUQHLELVRFFQ-DTWKUNHWSA-N 0 0 238.291 0.036 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000079519059 490449222 /nfs/dbraw/zinc/44/92/22/490449222.db2.gz BKKRTJLURLSMFU-BXKDBHETSA-N 0 0 242.319 0.888 10 0 BCAERN CO[C@@]1(C(=O)NC2CC=CC2)CCOC1 ZINC000401533915 490580164 /nfs/dbraw/zinc/58/01/64/490580164.db2.gz CTPNQOYJCAVRQW-NSHDSACASA-N 0 0 211.261 0.627 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)N1CCOCC1)CC2 ZINC000220577458 490617455 /nfs/dbraw/zinc/61/74/55/490617455.db2.gz LWWHSDAWTYJSRU-JTQLQIEISA-N 0 0 249.314 0.682 10 0 BCAERN CC[C@H]1C[C@H]1Nc1ncccc1S(N)(=O)=O ZINC000301306217 490675988 /nfs/dbraw/zinc/67/59/88/490675988.db2.gz UTSYOIBXMTVVOJ-JGVFFNPUSA-N 0 0 241.316 0.939 10 0 BCAERN O=C(NCc1cccc(O)c1)[C@@H]1CNC(=O)C1 ZINC000299438348 491092628 /nfs/dbraw/zinc/09/26/28/491092628.db2.gz ZOCONUHQYGKIMI-VIFPVBQESA-N 0 0 234.255 0.145 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Cn1nc2ccccn2c1=O ZINC000075518945 491124828 /nfs/dbraw/zinc/12/48/28/491124828.db2.gz NXVXVWUXFLMUIX-BDAKNGLRSA-N 0 0 246.270 0.021 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000069485887 574048908 /nfs/dbraw/zinc/04/89/08/574048908.db2.gz BCVIOZZGJNOEQS-UTINFBMNSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN C[C@H](C(N)=O)n1ncc2ccc(N)cc21 ZINC000011757178 582457254 /nfs/dbraw/zinc/45/72/54/582457254.db2.gz LNGXKDKJLUCSML-ZCFIWIBFSA-N 0 0 204.233 0.665 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCC[C@H](OC)C2 ZINC000300214291 582496816 /nfs/dbraw/zinc/49/68/16/582496816.db2.gz OQCWUKFUDOUDPJ-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN COC[C@H](O)c1nc(C)c(C(=O)OC)s1 ZINC000757129646 582504069 /nfs/dbraw/zinc/50/40/69/582504069.db2.gz NTZMTCHTAUJYIH-LURJTMIESA-N 0 0 231.273 0.918 10 0 BCAERN CSCCNc1cnn(CCOCCO)c1 ZINC000757135984 582514938 /nfs/dbraw/zinc/51/49/38/582514938.db2.gz JLWMEEQWLUPTHQ-UHFFFAOYSA-N 0 0 245.348 0.667 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC1(CCC1)CO2 ZINC000757138089 582517017 /nfs/dbraw/zinc/51/70/17/582517017.db2.gz ALLITMFHZRDXHL-SNVBAGLBSA-N 0 0 231.317 0.291 10 0 BCAERN C[C@@H]1N[C@@]2(CCS(=O)(=O)C2)OCC12CC2 ZINC000757139026 582518835 /nfs/dbraw/zinc/51/88/35/582518835.db2.gz FKQLXTYVCWMCMT-WPRPVWTQSA-N 0 0 231.317 0.290 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccnc(Cl)c1 ZINC000757145544 582528619 /nfs/dbraw/zinc/52/86/19/582528619.db2.gz NGFGIFNBQMDUFD-ZETCQYMHSA-N 0 0 211.652 0.799 10 0 BCAERN C[C@H]1CC(C)(C)O[C@]2(CCS(=O)(=O)C2)N1 ZINC000757146101 582529159 /nfs/dbraw/zinc/52/91/59/582529159.db2.gz JLLDNZJRDQOBEZ-WPRPVWTQSA-N 0 0 233.333 0.678 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC[C@@H](C(F)F)O2 ZINC000757146313 582529545 /nfs/dbraw/zinc/52/95/45/582529545.db2.gz QUVMHESDGHYFMT-XPUUQOCRSA-N 0 0 241.259 0.145 10 0 BCAERN NC(=O)[C@H]1CCN1C[C@H]1CCCC(=O)C1 ZINC000757146232 582529636 /nfs/dbraw/zinc/52/96/36/582529636.db2.gz NVICXEJBMPZNIC-WCBMZHEXSA-N 0 0 210.277 0.305 10 0 BCAERN CC1(C)CN[C@]2(CCS(=O)(=O)C2)OC1(C)C ZINC000757148784 582532912 /nfs/dbraw/zinc/53/29/12/582532912.db2.gz VJLZYEJEAUZVMV-LLVKDONJSA-N 0 0 247.360 0.926 10 0 BCAERN CC[C@H]([NH3+])CS(=O)(=O)N(CC)CC ZINC000757151356 582536238 /nfs/dbraw/zinc/53/62/38/582536238.db2.gz GLGSXPRGNIEXPQ-QMMMGPOBSA-N 0 0 208.327 0.395 10 0 BCAERN NC(=O)[C@H]1CCN1c1cccc(Cl)c1N ZINC000757151772 582536252 /nfs/dbraw/zinc/53/62/52/582536252.db2.gz QOHBBFOOBFXGTO-MRVPVSSYSA-N 0 0 225.679 0.986 10 0 BCAERN CC[C@@H]([NH3+])CS(=O)(=O)N1C2CCC1CC2 ZINC000757153682 582538084 /nfs/dbraw/zinc/53/80/84/582538084.db2.gz PYEVJRMXZUTDAT-XNWIYYODSA-N 0 0 232.349 0.680 10 0 BCAERN NC(=O)[C@@H]1CCN1CC(=O)c1ccco1 ZINC000757153514 582538114 /nfs/dbraw/zinc/53/81/14/582538114.db2.gz UESJQHVINJLBSR-ZETCQYMHSA-N 0 0 208.217 0.022 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cnc(Cl)cn1 ZINC000757160473 582544080 /nfs/dbraw/zinc/54/40/80/582544080.db2.gz RYCPNIBCGSUMJM-SSDOTTSWSA-N 0 0 226.667 0.190 10 0 BCAERN C[C@H]1[NH2+]CCC[C@H]1c1n[nH]cc1C(=O)[O-] ZINC000757170449 582550641 /nfs/dbraw/zinc/55/06/41/582550641.db2.gz FXPHSYSZJZIFIU-RNFRBKRXSA-N 0 0 209.249 0.963 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)C1CC1 ZINC000306953841 533766473 /nfs/dbraw/zinc/76/64/73/533766473.db2.gz NATATMHDMIRDER-YUMQZZPRSA-N 0 0 219.306 0.324 10 0 BCAERN Cc1cc(N2C[C@@H](C)C[C@H](O)C2)ncn1 ZINC000401753207 533914092 /nfs/dbraw/zinc/91/40/92/533914092.db2.gz RFOJTMFROANODD-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN NS(=O)(=O)c1cccc(C(F)F)n1 ZINC000238627087 582672316 /nfs/dbraw/zinc/67/23/16/582672316.db2.gz QBCMHXQEIKJOQA-UHFFFAOYSA-N 0 0 208.189 0.667 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@@H]1CCO ZINC000303742129 534109910 /nfs/dbraw/zinc/10/99/10/534109910.db2.gz NQROOYDOCUYHKA-MXWKQRLJSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H]2CCO)O1 ZINC000303742862 534208252 /nfs/dbraw/zinc/20/82/52/534208252.db2.gz UMLZQVQTRSJZIT-OUAUKWLOSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@H](NC(=O)[C@H](N)CC(N)=O)C1CCCCC1 ZINC000052342230 518182996 /nfs/dbraw/zinc/18/29/96/518182996.db2.gz LPRWVKXNFHTWIL-WCBMZHEXSA-N 0 0 241.335 0.274 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)N1CCO[C@H](C)C1 ZINC000036939404 518192226 /nfs/dbraw/zinc/19/22/26/518192226.db2.gz DJWDJVPBVKLYNP-ZCFIWIBFSA-N 0 0 224.264 0.161 10 0 BCAERN N#CCCOCCn1ccc(=O)c(N)c1 ZINC000385398503 582805295 /nfs/dbraw/zinc/80/52/95/582805295.db2.gz VIMCLGIVZRSEDE-UHFFFAOYSA-N 0 0 207.233 0.361 10 0 BCAERN CC(C)(C)CC(=O)N1CCO[C@H](CO)C1 ZINC000088093141 534565254 /nfs/dbraw/zinc/56/52/54/534565254.db2.gz IBYPFEYFVBZDGR-VIFPVBQESA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)c1cc(C)n(Cn2cc(N)cn2)n1 ZINC000062701510 521823929 /nfs/dbraw/zinc/82/39/29/521823929.db2.gz PJHBEKLNADAQMV-UHFFFAOYSA-N 0 0 235.247 0.263 10 0 BCAERN COCC[C@@](C)(NC(C)=O)C(=O)OC ZINC000095532463 521892641 /nfs/dbraw/zinc/89/26/41/521892641.db2.gz LWCAWYSIRWNBSX-SECBINFHSA-N 0 0 203.238 0.091 10 0 BCAERN CCn1cc(C(=O)[O-])c(=O)c2c1C[NH2+]C2 ZINC000072221113 523348557 /nfs/dbraw/zinc/34/85/57/523348557.db2.gz BXTPQBFVNXLJRX-UHFFFAOYSA-N 0 0 208.217 0.170 10 0 BCAERN COCCCNc1nc(N)c(C(=O)OC)s1 ZINC000229009043 523377919 /nfs/dbraw/zinc/37/79/19/523377919.db2.gz ZRCOEGDIPQATIL-UHFFFAOYSA-N 0 0 245.304 0.960 10 0 BCAERN Cc1cccc(-n2ccnc(NN)c2=O)c1 ZINC000229013176 524143821 /nfs/dbraw/zinc/14/38/21/524143821.db2.gz XONIBQOKXWSPOC-UHFFFAOYSA-N 0 0 216.244 0.827 10 0 BCAERN Cc1nccnc1N1C[C@@H](C)C[C@H](O)C1 ZINC000401748320 534785286 /nfs/dbraw/zinc/78/52/86/534785286.db2.gz OUHXWSMMFPWMMA-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN Cc1cnn(C[C@@H]([NH2+]C(C)C)C(=O)[O-])c1 ZINC000045436243 582878815 /nfs/dbraw/zinc/87/88/15/582878815.db2.gz QMRQWRCGFIRBSG-SECBINFHSA-N 0 0 211.265 0.643 10 0 BCAERN C[C@]([NH3+])(CCCCn1cncn1)C(=O)[O-] ZINC000045435737 582878841 /nfs/dbraw/zinc/87/88/41/582878841.db2.gz DEHIKAHWZAMGNJ-VIFPVBQESA-N 0 0 212.253 0.250 10 0 BCAERN CCC[NH2+][C@@](C)(Cn1ccnc1)C(=O)[O-] ZINC000045432418 582878955 /nfs/dbraw/zinc/87/89/55/582878955.db2.gz BWPOLBXZMDTYKH-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN CC[NH2+][C@](C)(CCn1ccnc1)C(=O)[O-] ZINC000045432277 582879038 /nfs/dbraw/zinc/87/90/38/582879038.db2.gz MCEHENHOFUQEEG-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN CC[NH2+][C@@H](Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433509 582879317 /nfs/dbraw/zinc/87/93/17/582879317.db2.gz YDVKXMRIOAEBFJ-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN CC[NH2+][C@H](Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433512 582879349 /nfs/dbraw/zinc/87/93/49/582879349.db2.gz YDVKXMRIOAEBFJ-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN CCOC(=O)[C@@H](Cn1cc(C)cn1)NC ZINC000045436265 582879360 /nfs/dbraw/zinc/87/93/60/582879360.db2.gz XFXNPNKOOMWLOU-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN C[NH2+][C@@](C)(CCn1cc(C)cn1)C(=O)[O-] ZINC000045436425 582879423 /nfs/dbraw/zinc/87/94/23/582879423.db2.gz XDPZEYLXMSSCJW-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CN[C@](C)(Cn1ccnc1C)C(=O)OC ZINC000045432880 582879432 /nfs/dbraw/zinc/87/94/32/582879432.db2.gz VABIKSXPOSLKHD-SNVBAGLBSA-N 0 0 211.265 0.343 10 0 BCAERN C[C@]([NH3+])(CCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436696 582879497 /nfs/dbraw/zinc/87/94/97/582879497.db2.gz YDRNTXZNCKFKKO-QMMMGPOBSA-N 0 0 217.656 0.729 10 0 BCAERN COc1cccc(-n2ccnc(NN)c2=O)c1 ZINC000229013997 525753207 /nfs/dbraw/zinc/75/32/07/525753207.db2.gz PWRPAJYQJSUMIV-UHFFFAOYSA-N 0 0 232.243 0.527 10 0 BCAERN COc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229014014 526164619 /nfs/dbraw/zinc/16/46/19/526164619.db2.gz YNZQMPUPYSZZHF-RKDXNWHRSA-N 0 0 246.226 0.276 10 0 BCAERN COc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229014028 526165160 /nfs/dbraw/zinc/16/51/60/526165160.db2.gz YNZQMPUPYSZZHF-BDAKNGLRSA-N 0 0 246.226 0.276 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OC[C@@H](CO)[C@@H]2C1 ZINC000306988813 526427674 /nfs/dbraw/zinc/42/76/74/526427674.db2.gz RLLYBFARNPFVAB-UTLUCORTSA-N 0 0 243.303 0.861 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1cccc(F)c1 ZINC000229014493 527051426 /nfs/dbraw/zinc/05/14/26/527051426.db2.gz ZMSRQJYJOJDMHQ-SFYZADRCSA-N 0 0 234.190 0.407 10 0 BCAERN NNc1nccn(-c2cc(F)cc(F)c2)c1=O ZINC000229014667 527288480 /nfs/dbraw/zinc/28/84/80/527288480.db2.gz OWGSLDKQCCKEHD-UHFFFAOYSA-N 0 0 238.197 0.796 10 0 BCAERN CC(C)OC(=O)N1CCS(=O)(=O)[C@@H](C)C1 ZINC000496895230 527815973 /nfs/dbraw/zinc/81/59/73/527815973.db2.gz SSOIAOIZQPBFPE-QMMMGPOBSA-N 0 0 235.305 0.650 10 0 BCAERN CCN(CC(C)(C)O)C(=O)[C@H](C)COC ZINC000176603879 527951501 /nfs/dbraw/zinc/95/15/01/527951501.db2.gz FGNDHQXGDLXZFP-SECBINFHSA-N 0 0 217.309 0.888 10 0 BCAERN CCO[C@H](C)C(=O)N[C@H]1CCCC[C@H]1O ZINC000305103417 528004744 /nfs/dbraw/zinc/00/47/44/528004744.db2.gz CSTWNBFQGKOPSQ-KXUCPTDWSA-N 0 0 215.293 0.831 10 0 BCAERN CCOC(=O)[C@H]1CNC(=O)N[C@H]1C(F)(F)F ZINC000504431610 528084840 /nfs/dbraw/zinc/08/48/40/528084840.db2.gz QYTWUUSJRPSPPX-CRCLSJGQSA-N 0 0 240.181 0.409 10 0 BCAERN CCC[N@H+]1[C@@H](NC(N)=O)CC[C@H]1CC(=O)[O-] ZINC000504677386 528328640 /nfs/dbraw/zinc/32/86/40/528328640.db2.gz QETUOKMLBVTOJA-JGVFFNPUSA-N 0 0 229.280 0.330 10 0 BCAERN CC(C)n1nnnc1CN[C@]1(C)CCO[C@@H]1C ZINC000494222775 528700759 /nfs/dbraw/zinc/70/07/59/528700759.db2.gz IDGMGIKVPXGSNT-MWLCHTKSSA-N 0 0 239.323 0.911 10 0 BCAERN CC(C)c1nnc(CN(C)[C@H](C)CO)n1C ZINC000179510587 534968615 /nfs/dbraw/zinc/96/86/15/534968615.db2.gz SKZXQVQIPBXPHZ-SECBINFHSA-N 0 0 226.324 0.751 10 0 BCAERN CC1(C)CCC(NC(=O)[C@@H](N)CC(N)=O)CC1 ZINC000079678453 535290134 /nfs/dbraw/zinc/29/01/34/535290134.db2.gz ASTVMRBYUFUSLS-VIFPVBQESA-N 0 0 241.335 0.274 10 0 BCAERN CCNC(=O)[C@H]1CCCN(c2ncccn2)C1 ZINC000044577639 535408715 /nfs/dbraw/zinc/40/87/15/535408715.db2.gz DZBUQMLHCPWGIX-JTQLQIEISA-N 0 0 234.303 0.829 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262018969 535492153 /nfs/dbraw/zinc/49/21/53/535492153.db2.gz WIRMFPCSAFZHKB-DBIOUOCHSA-N 0 0 226.320 0.668 10 0 BCAERN CC[C@@H](C)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000170924958 535585114 /nfs/dbraw/zinc/58/51/14/535585114.db2.gz NZIHXQVOKRMSQF-NXEZZACHSA-N 0 0 229.324 0.415 10 0 BCAERN CCOC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086658951 535629202 /nfs/dbraw/zinc/62/92/02/535629202.db2.gz CERNGIVQDMRXQS-BQBZGAKWSA-N 0 0 208.279 0.024 10 0 BCAERN CCCn1ncnc1CSC[C@H](O)CO ZINC000086660648 535650000 /nfs/dbraw/zinc/65/00/00/535650000.db2.gz ACRJAGUZBANQSY-MRVPVSSYSA-N 0 0 231.321 0.275 10 0 BCAERN CCC[C@H]([NH2+]CCN1CCCC1=O)C(=O)[O-] ZINC000262331819 535702806 /nfs/dbraw/zinc/70/28/06/535702806.db2.gz YGWLFFAZXCWABW-VIFPVBQESA-N 0 0 228.292 0.452 10 0 BCAERN CC[C@H](O)CNC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225665227 535993078 /nfs/dbraw/zinc/99/30/78/535993078.db2.gz YBCCTHBLAKGZPB-JTQLQIEISA-N 0 0 248.282 0.682 10 0 BCAERN CCc1cc(=O)[nH]c(N2CCC(=O)CC2)n1 ZINC000057329433 536091898 /nfs/dbraw/zinc/09/18/98/536091898.db2.gz RBFDSXYJFNEGTQ-UHFFFAOYSA-N 0 0 221.260 0.502 10 0 BCAERN CCc1cc(NC(=O)[C@@H](N)CC(N)=O)ccc1C ZINC000261563914 536152130 /nfs/dbraw/zinc/15/21/30/536152130.db2.gz HAWDWNFCTFRTLE-NSHDSACASA-N 0 0 249.314 0.699 10 0 BCAERN CN1C(=O)CC[C@H](Nc2ncccc2F)C1=O ZINC000090031378 536310111 /nfs/dbraw/zinc/31/01/11/536310111.db2.gz OZPNFIFONMHYET-QMMMGPOBSA-N 0 0 237.234 0.780 10 0 BCAERN COc1ccc(N2C(=O)[C@@H](O)[C@H]2C)cc1 ZINC000215639235 536663030 /nfs/dbraw/zinc/66/30/30/536663030.db2.gz LHBVDQCWHBYIAJ-XCBNKYQSSA-N 0 0 207.229 0.791 10 0 BCAERN CO[C@H]1CCCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000262033361 536705552 /nfs/dbraw/zinc/70/55/52/536705552.db2.gz XUAUNDGVBCZUNB-VWYCJHECSA-N 0 0 242.319 0.001 10 0 BCAERN COc1ccc(N2CCNCC2=O)c(OC)c1 ZINC000071547059 536705663 /nfs/dbraw/zinc/70/56/63/536705663.db2.gz IMBSSQJRPUYHTJ-UHFFFAOYSA-N 0 0 236.271 0.640 10 0 BCAERN COC[C@@H](NCc1nnnn1C(C)C)C1CC1 ZINC000181578245 536722250 /nfs/dbraw/zinc/72/22/50/536722250.db2.gz BRUCCSUEXYOBAK-SNVBAGLBSA-N 0 0 239.323 0.769 10 0 BCAERN COC1CCN(C(=O)N(C)C2CC(O)C2)CC1 ZINC000335442612 536743835 /nfs/dbraw/zinc/74/38/35/536743835.db2.gz RFRGOEXDKBBUJF-UHFFFAOYSA-N 0 0 242.319 0.672 10 0 BCAERN COC1CCN(C(=O)N2CCC[C@H](O)C2)CC1 ZINC000335755640 536745353 /nfs/dbraw/zinc/74/53/53/536745353.db2.gz HIHRTYYGSNBFAC-JTQLQIEISA-N 0 0 242.319 0.674 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@@H](SC)C2)CCOC1 ZINC000335434971 536828012 /nfs/dbraw/zinc/82/80/12/536828012.db2.gz MDWLKQJAIFYZFX-KOLCDFICSA-N 0 0 245.344 0.756 10 0 BCAERN Cc1cccnc1CCn1cc(N)nn1 ZINC000404955599 537905124 /nfs/dbraw/zinc/90/51/24/537905124.db2.gz ZNFMHPBRBCCLKX-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN C[N@@H+]1CCc2[nH]c(=O)cc(C(=O)[O-])c2C1 ZINC000074177586 537915731 /nfs/dbraw/zinc/91/57/31/537915731.db2.gz BVRPDBJCKINVCM-UHFFFAOYSA-N 0 0 208.217 0.061 10 0 BCAERN O=C([O-])c1cnc([C@@H]2C[NH2+]CCN2)s1 ZINC000118153807 537926523 /nfs/dbraw/zinc/92/65/23/537926523.db2.gz VIRBVEAKKAAXST-YFKPBYRVSA-N 0 0 213.262 0.075 10 0 BCAERN Nc1cnn(Cc2cn3ccsc3n2)n1 ZINC000725250680 538028704 /nfs/dbraw/zinc/02/87/04/538028704.db2.gz OHWXVPYFMQUCBT-UHFFFAOYSA-N 0 0 220.261 0.618 10 0 BCAERN C[C@@H](CC(=O)[O-])C[C@@H]([NH3+])c1ccnn1C ZINC000725256826 538060357 /nfs/dbraw/zinc/06/03/57/538060357.db2.gz AZDNSHMHYZAETH-HTQZYQBOSA-N 0 0 211.265 0.921 10 0 BCAERN Nc1cccn(CC[C@@H]2CCOC2)c1=O ZINC000400521497 566270002 /nfs/dbraw/zinc/27/00/02/566270002.db2.gz CXYGYPKXYHWQQV-SECBINFHSA-N 0 0 208.261 0.857 10 0 BCAERN c1nc2c([nH]1)[C@@H](c1csnn1)NCC2 ZINC000307014423 566277615 /nfs/dbraw/zinc/27/76/15/566277615.db2.gz OYNXQPMWEYRJAD-MRVPVSSYSA-N 0 0 207.262 0.496 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12C[C@H](C)O[C@H]2C ZINC000307346204 566278668 /nfs/dbraw/zinc/27/86/68/566278668.db2.gz WNTXXGHCMHCKPH-YIKMNZTOSA-N 0 0 200.234 0.884 10 0 BCAERN C[C@H]1C[C@H](O)CN1c1ccc(C=O)cn1 ZINC000307480562 566279213 /nfs/dbraw/zinc/27/92/13/566279213.db2.gz PCAYIHALQVXIQL-WPRPVWTQSA-N 0 0 206.245 0.854 10 0 BCAERN CC[C@@H]1C[C@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000723051089 566280977 /nfs/dbraw/zinc/28/09/77/566280977.db2.gz GRBCFKYEQCMKIO-RQJHMYQMSA-N 0 0 209.249 0.577 10 0 BCAERN CNS(=O)(=O)[C@@H](C)[C@H]1CCCCO1 ZINC000669376060 566421964 /nfs/dbraw/zinc/42/19/64/566421964.db2.gz DGVCWORMDGGYRI-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CC[C@H]1C[C@@H](S(=O)(=O)NC)CCO1 ZINC000669375963 566422099 /nfs/dbraw/zinc/42/20/99/566422099.db2.gz ZWVDXSHSQMTTCF-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN CCC[C@@H]1COC[C@@H]1S(=O)(=O)NC ZINC000669376051 566422171 /nfs/dbraw/zinc/42/21/71/566422171.db2.gz CWNNWBRGGMTWJO-SFYZADRCSA-N 0 0 207.295 0.351 10 0 BCAERN CNS(=O)(=O)C[C@]12CCC[C@H]1OCC2 ZINC000669376233 566422909 /nfs/dbraw/zinc/42/29/09/566422909.db2.gz KUFIKDHAILANBS-RKDXNWHRSA-N 0 0 219.306 0.495 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)cc1F ZINC000669376095 566423106 /nfs/dbraw/zinc/42/31/06/566423106.db2.gz FOHBFDKAPRWLCQ-UHFFFAOYSA-N 0 0 233.264 0.884 10 0 BCAERN CCCS(=O)(=O)NC[C@@H](N)C(F)(F)F ZINC000669380685 566424433 /nfs/dbraw/zinc/42/44/33/566424433.db2.gz SXYDRKZOUCVVRG-RXMQYKEDSA-N 0 0 234.243 0.205 10 0 BCAERN CCNC(=O)NC[C@@H](N)C(F)(F)C(F)(F)F ZINC000669380748 566425518 /nfs/dbraw/zinc/42/55/18/566425518.db2.gz VKBMJDHDBHEFGZ-SCSAIBSYSA-N 0 0 249.183 0.830 10 0 BCAERN CC(C)(Cl)c1cn([C@@H]2COC[C@H]2O)nn1 ZINC000669381241 566425600 /nfs/dbraw/zinc/42/56/00/566425600.db2.gz CPZPJMISOHMMNT-RNFRBKRXSA-N 0 0 231.683 0.684 10 0 BCAERN CC[NH+]1CCN(C[C@@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395093 566493815 /nfs/dbraw/zinc/49/38/15/566493815.db2.gz PZTHBQJPAUDJIH-WDEREUQCSA-N 0 0 242.319 0.256 10 0 BCAERN COC(OC)C(=O)C1=C(O)C2(CC2)CC1 ZINC000706591919 582960423 /nfs/dbraw/zinc/96/04/23/582960423.db2.gz OIGSHTUILVAREP-SSDOTTSWSA-N 0 0 212.245 0.934 10 0 BCAERN CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000012496486 571695264 /nfs/dbraw/zinc/69/52/64/571695264.db2.gz ITHUGYGPPSVHRH-FXQIFTODSA-N 0 0 214.290 0.521 10 0 endogenous,in-man BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000040490716 571764084 /nfs/dbraw/zinc/76/40/84/571764084.db2.gz BCXBIONYYJCSDF-HRDYMLBCSA-N 0 0 230.308 0.585 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040486985 574414796 /nfs/dbraw/zinc/41/47/96/574414796.db2.gz BBIXOODYWPFNDT-VGMNWLOBSA-N 0 0 228.292 0.435 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC ZINC000069485886 574415498 /nfs/dbraw/zinc/41/54/98/574415498.db2.gz BCVIOZZGJNOEQS-ZYUZMQFOSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN Cc1ncsc1COC(=O)[C@@H]1CNC(=O)C1 ZINC000111954392 588776337 /nfs/dbraw/zinc/77/63/37/588776337.db2.gz ZDKREQAALPTELG-ZETCQYMHSA-N 0 0 240.284 0.631 10 0 BCAERN COC[C@@H](C)C(=O)NCC[S@@](=O)C(C)(C)C ZINC000112299070 588789538 /nfs/dbraw/zinc/78/95/38/588789538.db2.gz SOQXBWXLOSHPQO-ABKXIKBNSA-N 0 0 249.376 0.932 10 0 BCAERN C[C@@H]1CN(CN2CCCC2=O)C[C@@H](C)O1 ZINC000113237666 588827520 /nfs/dbraw/zinc/82/75/20/588827520.db2.gz QVQQMXBXECPGRP-NXEZZACHSA-N 0 0 212.293 0.676 10 0 BCAERN COC(=O)c1nnn2c1N[C@H](C)C[C@H]2C ZINC000234628359 582468510 /nfs/dbraw/zinc/46/85/10/582468510.db2.gz WVCFKDSSZYLLBI-PHDIDXHHSA-N 0 0 210.237 0.830 10 0 BCAERN CCn1cc([C@@H]2OCC[C@H]2C(N)=O)cn1 ZINC000713342830 582468774 /nfs/dbraw/zinc/46/87/74/582468774.db2.gz TUITYEOOZSJIKB-BDAKNGLRSA-N 0 0 209.249 0.466 10 0 BCAERN COC(=O)[C@@]1(Cl)OC12CC(OC)C2 ZINC000234681037 582482523 /nfs/dbraw/zinc/48/25/23/582482523.db2.gz CVGYTPUYAFRANY-TVZMIPGPSA-N 0 0 206.625 0.672 10 0 BCAERN O=S1(=O)CC[C@@H](n2ncc3ncccc32)C1 ZINC000757122583 582497871 /nfs/dbraw/zinc/49/78/71/582497871.db2.gz QTNMXTHCYVPGSC-MRVPVSSYSA-N 0 0 237.284 0.791 10 0 BCAERN N[C@H](C[NH3+])c1nc(N2C[C@@H]3CCC[C@@H]3C2)no1 ZINC000757124865 582500243 /nfs/dbraw/zinc/50/02/43/582500243.db2.gz QKZBGBRUXLLRNO-HRDYMLBCSA-N 0 0 237.307 0.264 10 0 BCAERN CC[C@@H](C)Cn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1 ZINC000757131274 582505850 /nfs/dbraw/zinc/50/58/50/582505850.db2.gz HANCUXAVRGPVSU-PSASIEDQSA-N 0 0 225.292 0.884 10 0 BCAERN COCCC1N=NC(=S)N1CCF ZINC000757132501 582506973 /nfs/dbraw/zinc/50/69/73/582506973.db2.gz PYCGJNVTWLNLOM-UHFFFAOYSA-N 0 0 205.258 0.725 10 0 BCAERN COCC[C@H](C)NC(=S)NCCF ZINC000757134652 582511834 /nfs/dbraw/zinc/51/18/34/582511834.db2.gz YHGRTUFVJKLBCO-ZETCQYMHSA-N 0 0 208.302 0.845 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(N)cc(Cl)n1 ZINC000757139363 582519506 /nfs/dbraw/zinc/51/95/06/582519506.db2.gz BCLRHWBCPIKKAJ-ZCFIWIBFSA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(N)cc(Cl)n1 ZINC000757139360 582519674 /nfs/dbraw/zinc/51/96/74/582519674.db2.gz BCLRHWBCPIKKAJ-LURJTMIESA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@@H]1CCN1c1c(N)cccc1Cl ZINC000757140105 582520802 /nfs/dbraw/zinc/52/08/02/582520802.db2.gz DNDIIMKDRUAZFK-QMMMGPOBSA-N 0 0 225.679 0.986 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)nnc1Cl ZINC000757141165 582521518 /nfs/dbraw/zinc/52/15/18/582521518.db2.gz CUGRMZSTTVKWMM-VKHMYHEASA-N 0 0 248.073 0.242 10 0 BCAERN CC(=O)c1ccnc(N2CCO[C@H](CO)C2)c1 ZINC000168109272 582524902 /nfs/dbraw/zinc/52/49/02/582524902.db2.gz PKPYHKLDWFUGEH-NSHDSACASA-N 0 0 236.271 0.482 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(F)ccc1N ZINC000757144847 582525600 /nfs/dbraw/zinc/52/56/00/582525600.db2.gz KFCMLIXFRQCGCI-MRVPVSSYSA-N 0 0 209.224 0.472 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)ccc1N ZINC000757145415 582527911 /nfs/dbraw/zinc/52/79/11/582527911.db2.gz LDTYPGHHFHSJEY-ZCFIWIBFSA-N 0 0 226.667 0.381 10 0 BCAERN CC1(C)CNC2(COC2)O[C@]12CCCOC2 ZINC000757146885 582530261 /nfs/dbraw/zinc/53/02/61/582530261.db2.gz RJOCBWCBSNERMV-NSHDSACASA-N 0 0 227.304 0.908 10 0 BCAERN Cc1cc(N2CC[C@@H]2C(N)=O)nc(Cl)n1 ZINC000757146909 582530271 /nfs/dbraw/zinc/53/02/71/582530271.db2.gz RWWCBWSKTXKBNS-ZCFIWIBFSA-N 0 0 226.667 0.502 10 0 BCAERN Cc1cccc(N2CC[C@H]2C(N)=O)c1N ZINC000757146544 582530596 /nfs/dbraw/zinc/53/05/96/582530596.db2.gz OLXSEYJOTCPJPA-VIFPVBQESA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(Cl)ccc1N ZINC000757150503 582534745 /nfs/dbraw/zinc/53/47/45/582534745.db2.gz PFWQAYCXOBBRJU-MRVPVSSYSA-N 0 0 225.679 0.986 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(C=O)cc1 ZINC000757151599 582535284 /nfs/dbraw/zinc/53/52/84/582535284.db2.gz ZWKAGUSZEDOSLK-SNVBAGLBSA-N 0 0 204.229 0.563 10 0 BCAERN C[C@@H](c1cncc(F)c1)S(N)(=O)=O ZINC000235279182 582537147 /nfs/dbraw/zinc/53/71/47/582537147.db2.gz ZXOIGQXGQIBUOM-YFKPBYRVSA-N 0 0 204.226 0.570 10 0 BCAERN NC(=O)[C@H]1CCN1CC[C@H]1CCCC1=O ZINC000757153906 582539262 /nfs/dbraw/zinc/53/92/62/582539262.db2.gz WDQAZVNMNNHQJL-RKDXNWHRSA-N 0 0 210.277 0.305 10 0 BCAERN CNc1ncc(CN2CC[C@H]2C(N)=O)s1 ZINC000757156342 582539692 /nfs/dbraw/zinc/53/96/92/582539692.db2.gz JYOUUCQOHUQHLZ-ZETCQYMHSA-N 0 0 226.305 0.244 10 0 BCAERN C[C@@H]1[NH2+]CCC[C@@H]1c1n[nH]cc1C(=O)[O-] ZINC000757170447 582550734 /nfs/dbraw/zinc/55/07/34/582550734.db2.gz FXPHSYSZJZIFIU-BQBZGAKWSA-N 0 0 209.249 0.963 10 0 BCAERN NC(=O)c1cnn(-c2ccc(O)cc2)c1N ZINC000757171617 582551174 /nfs/dbraw/zinc/55/11/74/582551174.db2.gz UOEQWJHMDYXNPV-UHFFFAOYSA-N 0 0 218.216 0.259 10 0 BCAERN Cc1cnc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000757187863 582554944 /nfs/dbraw/zinc/55/49/44/582554944.db2.gz FIPDCNQNFHPUQA-SFYZADRCSA-N 0 0 207.233 0.173 10 0 BCAERN Cc1cnc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000757187858 582555172 /nfs/dbraw/zinc/55/51/72/582555172.db2.gz FIPDCNQNFHPUQA-JGVFFNPUSA-N 0 0 207.233 0.173 10 0 BCAERN Cc1cnc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000757187868 582555216 /nfs/dbraw/zinc/55/52/16/582555216.db2.gz FIPDCNQNFHPUQA-YUMQZZPRSA-N 0 0 207.233 0.173 10 0 BCAERN Cc1nc(C)c([C@H]2C[NH2+]C[C@H]2C(=O)[O-])o1 ZINC000757188508 582556024 /nfs/dbraw/zinc/55/60/24/582556024.db2.gz FQFMUAUEKMPMNP-JGVFFNPUSA-N 0 0 210.233 0.679 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc(=O)[nH]c1 ZINC000757188528 582556067 /nfs/dbraw/zinc/55/60/67/582556067.db2.gz GAVLEBPHJVZSLJ-HTQZYQBOSA-N 0 0 208.217 0.175 10 0 BCAERN Cc1nc(C)c([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])o1 ZINC000757188509 582556136 /nfs/dbraw/zinc/55/61/36/582556136.db2.gz FQFMUAUEKMPMNP-SFYZADRCSA-N 0 0 210.233 0.679 10 0 BCAERN Cn1nc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cc1C(F)F ZINC000757192020 582556421 /nfs/dbraw/zinc/55/64/21/582556421.db2.gz LNWZKCPRWRCVJT-PHDIDXHHSA-N 0 0 245.229 0.745 10 0 BCAERN Cc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])nn1C ZINC000757192032 582556572 /nfs/dbraw/zinc/55/65/72/582556572.db2.gz LOIUYTGOGAWIAA-HTQZYQBOSA-N 0 0 209.249 0.116 10 0 BCAERN Cc1cccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])n1 ZINC000757192495 582556987 /nfs/dbraw/zinc/55/69/87/582556987.db2.gz MFYQAORTUBTDIA-IUCAKERBSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nnccc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193448 582557370 /nfs/dbraw/zinc/55/73/70/582557370.db2.gz QCDSYTIBCBVRRS-DTWKUNHWSA-N 0 0 207.233 0.173 10 0 BCAERN CCOC(=O)[C@H](F)C(=O)C1CCOCC1 ZINC000757193427 582557471 /nfs/dbraw/zinc/55/74/71/582557471.db2.gz PKSTVYSBGSPQOH-MRVPVSSYSA-N 0 0 218.224 0.883 10 0 BCAERN O=S1(=O)CC[C@]2(CCC[C@@H]2CO)C1 ZINC000757195212 582558018 /nfs/dbraw/zinc/55/80/18/582558018.db2.gz IJLVRRFFADVEIJ-RKDXNWHRSA-N 0 0 204.291 0.584 10 0 BCAERN Cc1nn(-c2cccc(C)n2)cc1C(N)=O ZINC000757196075 582558267 /nfs/dbraw/zinc/55/82/67/582558267.db2.gz PEYHKXWABWJQQX-UHFFFAOYSA-N 0 0 216.244 0.983 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1COc2ccccc2O1 ZINC000757194088 582558284 /nfs/dbraw/zinc/55/82/84/582558284.db2.gz VVFPCBATQSVLHI-LNLATYFQSA-N 0 0 249.266 0.747 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@@H](c2cncnc2)[NH2+]1 ZINC000757218602 582561914 /nfs/dbraw/zinc/56/19/14/582561914.db2.gz VFKOKWAMQUHYKR-MRTMQBJTSA-N 0 0 221.260 0.990 10 0 BCAERN COC(=O)[C@](N)(Cn1cccn1)C1CC1 ZINC000068943119 582594419 /nfs/dbraw/zinc/59/44/19/582594419.db2.gz GKYIDEOTNYPEHY-JTQLQIEISA-N 0 0 209.249 0.164 10 0 BCAERN CC1=C(C)C[C@H](S(=O)(=O)[O-])[C@@H](C[NH3+])C1 ZINC000113645879 582599339 /nfs/dbraw/zinc/59/93/39/582599339.db2.gz HLZOPAHDRXODGX-BDAKNGLRSA-N 0 0 219.306 0.948 10 0 BCAERN Cc1nc2n(n1)[C@H]([C@@H]1CCOC1)CCN2 ZINC000236035107 582636679 /nfs/dbraw/zinc/63/66/79/582636679.db2.gz NKIYREWDOFVJMI-BDAKNGLRSA-N 0 0 208.265 0.980 10 0 BCAERN NC(=O)c1cnn2c1NC[C@@H]1CCC[C@@H]12 ZINC000236255079 582642902 /nfs/dbraw/zinc/64/29/02/582642902.db2.gz TVUHLBWHDLTTRX-XPUUQOCRSA-N 0 0 206.249 0.749 10 0 BCAERN NC(=O)c1cnn2c1NC[C@H]1CCC[C@H]12 ZINC000236252992 582643147 /nfs/dbraw/zinc/64/31/47/582643147.db2.gz TVUHLBWHDLTTRX-HTRCEHHLSA-N 0 0 206.249 0.749 10 0 BCAERN NC(=O)c1cc2n(n1)[C@H](C1CC1)CCN2 ZINC000236282996 582645607 /nfs/dbraw/zinc/64/56/07/582645607.db2.gz RHNRSKLKPSTLNM-QMMMGPOBSA-N 0 0 206.249 0.749 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCCC[C@H]2O1 ZINC000306526113 582652685 /nfs/dbraw/zinc/65/26/85/582652685.db2.gz STIPKBKQANFHCT-HRDYMLBCSA-N 0 0 219.306 0.623 10 0 BCAERN Nc1cccn(CCCCCCO)c1=O ZINC000236353964 582653699 /nfs/dbraw/zinc/65/36/99/582653699.db2.gz IPFODQZONFERBS-UHFFFAOYSA-N 0 0 210.277 0.983 10 0 BCAERN Nc1cnn2c1NCC[C@H]2[C@@H]1CCOC1 ZINC000236376667 582654082 /nfs/dbraw/zinc/65/40/82/582654082.db2.gz QJFWJRZYGHJPEQ-APPZFPTMSA-N 0 0 208.265 0.859 10 0 BCAERN CO[C@@H]1CN(c2ccc(C=O)s2)C[C@H]1O ZINC000306678437 582654136 /nfs/dbraw/zinc/65/41/36/582654136.db2.gz ALLFAGQCOKCFRP-RKDXNWHRSA-N 0 0 227.285 0.757 10 0 BCAERN OCc1nc2n(n1)[C@@H]([C@@H]1CCOC1)CCN2 ZINC000236525905 582658890 /nfs/dbraw/zinc/65/88/90/582658890.db2.gz JSWLXKAUNPAJEO-HTQZYQBOSA-N 0 0 224.264 0.164 10 0 BCAERN O=Cc1ccccc1N1C[C@@H](O)[C@H](O)C1 ZINC000236535478 582659856 /nfs/dbraw/zinc/65/98/56/582659856.db2.gz SDWOUGPFNDIJKL-GHMZBOCLSA-N 0 0 207.229 0.041 10 0 BCAERN COC(=O)c1nn(C)c(N)c1C1CCOCC1 ZINC000258205629 582700987 /nfs/dbraw/zinc/70/09/87/582700987.db2.gz IVGFQTXBZKCDRW-UHFFFAOYSA-N 0 0 239.275 0.683 10 0 BCAERN COC[C@@H](C)C(=O)Nc1ccc(=O)n(C)n1 ZINC000891645875 582705498 /nfs/dbraw/zinc/70/54/98/582705498.db2.gz HGEBAHPBYNIWJW-SSDOTTSWSA-N 0 0 225.248 0.001 10 0 BCAERN Cc1occc1COC(=O)[C@@H]1CNC(=O)C1 ZINC000113677952 588848291 /nfs/dbraw/zinc/84/82/91/588848291.db2.gz CRVUIIRIPPVARJ-VIFPVBQESA-N 0 0 223.228 0.767 10 0 BCAERN CCCOCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000107414641 582798258 /nfs/dbraw/zinc/79/82/58/582798258.db2.gz LGXFJMGYMXVULA-RKDXNWHRSA-N 0 0 230.260 0.765 10 0 BCAERN CCCC[C@@H](NC(=O)C[C@@H]([NH3+])C1CC1)C(=O)[O-] ZINC000137353045 582872898 /nfs/dbraw/zinc/87/28/98/582872898.db2.gz QQGFSOAFIJOSJC-NXEZZACHSA-N 0 0 242.319 0.873 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnc(C)cn1 ZINC000260986230 582889391 /nfs/dbraw/zinc/88/93/91/582889391.db2.gz RIRHNDHJBATBAA-UHFFFAOYSA-N 0 0 233.231 0.747 10 0 BCAERN Nc1cn(CCOC2CCOCC2)nn1 ZINC000701395960 582916612 /nfs/dbraw/zinc/91/66/12/582916612.db2.gz PUZQIVAAGQBYKX-UHFFFAOYSA-N 0 0 212.253 0.056 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C(F)(F)F ZINC000202950024 583098647 /nfs/dbraw/zinc/09/86/47/583098647.db2.gz RPJCUCHEPUVFCE-ZETCQYMHSA-N 0 0 240.225 0.338 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCc1cn[nH]n1 ZINC000398371247 583129583 /nfs/dbraw/zinc/12/95/83/583129583.db2.gz QWYCORDWFAMLKD-CBAPKCEASA-N 0 0 208.265 0.857 10 0 BCAERN CC[C@]1([C@H]2CCOC2)O[C@H]1C(=O)OC ZINC000379508507 584202713 /nfs/dbraw/zinc/20/27/13/584202713.db2.gz OTQBHJGZGMBJBF-OYNCUSHFSA-N 0 0 200.234 0.744 10 0 BCAERN C[C@@H](C(N)=O)N(C)S(=O)(=O)c1ccccc1 ZINC000200382199 588975228 /nfs/dbraw/zinc/97/52/28/588975228.db2.gz PBHGJYBLWFSUFF-QMMMGPOBSA-N 0 0 242.300 0.181 10 0 BCAERN C/C=C/[C@H](O)C(=O)N[C@@H]1CCc2nccn2C1 ZINC000900405768 584303570 /nfs/dbraw/zinc/30/35/70/584303570.db2.gz ATOYBQCRHJNVSB-NBYFHADBSA-N 0 0 235.287 0.251 10 0 BCAERN CCC/C=C\[C@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666304 584337550 /nfs/dbraw/zinc/33/75/50/584337550.db2.gz SRQISCIHIKKYAO-WYGGZMRJSA-N 0 0 249.314 0.943 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CC[C@H](CCO)C1 ZINC000901144916 584390465 /nfs/dbraw/zinc/39/04/65/584390465.db2.gz WBFFMAAPVUOYMR-LTFJCZIQSA-N 0 0 213.277 0.154 10 0 BCAERN CN1CCO[C@@H](CNC(=O)N2CCCCC2)C1 ZINC000104766255 584896737 /nfs/dbraw/zinc/89/67/37/584896737.db2.gz YPRKPZLXGFPOSL-NSHDSACASA-N 0 0 241.335 0.513 10 0 BCAERN O=Cc1ccc(N2CCO[C@@H](CO)C2)s1 ZINC000088092565 584907369 /nfs/dbraw/zinc/90/73/69/584907369.db2.gz OWSAENGGZMADBW-MRVPVSSYSA-N 0 0 227.285 0.758 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnoc1 ZINC000260985339 585024429 /nfs/dbraw/zinc/02/44/29/585024429.db2.gz RDJZNZZGQBFPEE-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cnccn1 ZINC000260977797 585024481 /nfs/dbraw/zinc/02/44/81/585024481.db2.gz PHRRIRXTJVZJCL-UHFFFAOYSA-N 0 0 205.177 0.048 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccn(C)n1 ZINC000260972555 585024495 /nfs/dbraw/zinc/02/44/95/585024495.db2.gz OGBAUNPDALHWKZ-UHFFFAOYSA-N 0 0 221.220 0.382 10 0 BCAERN CS(=O)(=O)CCCCn1cc(N)cn1 ZINC000707335865 585030102 /nfs/dbraw/zinc/03/01/02/585030102.db2.gz BELZNGOFVMHNDH-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN COCCCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000103334626 585095486 /nfs/dbraw/zinc/09/54/86/585095486.db2.gz WNTYSCPJHKAZLG-RKDXNWHRSA-N 0 0 230.260 0.765 10 0 BCAERN COC[C@H](C)C(=O)OC[C@@H]1CCOC1 ZINC000103552134 585335943 /nfs/dbraw/zinc/33/59/43/585335943.db2.gz NYOJQENMNKOUNF-DTWKUNHWSA-N 0 0 202.250 0.849 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C=C(C)C)C1 ZINC000300745268 585522383 /nfs/dbraw/zinc/52/23/83/585522383.db2.gz OULUPXYUINOQGN-NSHDSACASA-N 0 0 226.320 0.790 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)CCCO ZINC000300879538 585702521 /nfs/dbraw/zinc/70/25/21/585702521.db2.gz YZELDJGMLIKGDN-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN COCCCCNC(=S)NCCF ZINC000757127667 586425884 /nfs/dbraw/zinc/42/58/84/586425884.db2.gz DHTBIVOFZSBNOW-UHFFFAOYSA-N 0 0 208.302 0.847 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cnn(CCOCCO)c1 ZINC000757136722 586427300 /nfs/dbraw/zinc/42/73/00/586427300.db2.gz POFVMBQJCGOYBW-NXEZZACHSA-N 0 0 243.307 0.073 10 0 BCAERN CCCn1nnc(Br)c1CO ZINC000757138727 586427762 /nfs/dbraw/zinc/42/77/62/586427762.db2.gz YXFKMLXLJCMCOB-UHFFFAOYSA-N 0 0 220.070 0.943 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)C1=CC(=S)CS1 ZINC000757162240 586431847 /nfs/dbraw/zinc/43/18/47/586431847.db2.gz XTHMVELVANKRQI-LURJTMIESA-N 0 0 242.325 0.737 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccc(Cl)nn1 ZINC000757161635 586432162 /nfs/dbraw/zinc/43/21/62/586432162.db2.gz UQULSYBDLYMAIO-ZETCQYMHSA-N 0 0 226.667 0.190 10 0 BCAERN Nc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1 ZINC000757183078 586433441 /nfs/dbraw/zinc/43/34/41/586433441.db2.gz DLRPZSNDRAGYMU-ZJUUUORDSA-N 0 0 206.245 0.656 10 0 BCAERN Cc1ncsc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757185772 586433856 /nfs/dbraw/zinc/43/38/56/586433856.db2.gz AGQLBUKYQINDFV-NKWVEPMBSA-N 0 0 212.274 0.839 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@]12CCCSC2 ZINC000757184880 586434151 /nfs/dbraw/zinc/43/41/51/586434151.db2.gz NLCNZAMDYRFCAJ-CBAPKCEASA-N 0 0 201.291 0.804 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cnn2ccncc12 ZINC000757189976 586435397 /nfs/dbraw/zinc/43/53/97/586435397.db2.gz IOJKRRVBHQNDFY-APPZFPTMSA-N 0 0 232.243 0.117 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000757191884 586436147 /nfs/dbraw/zinc/43/61/47/586436147.db2.gz FWGHEQBAGOQHIW-XHNCKOQMSA-N 0 0 228.292 0.211 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H](NC(=O)C2CCCC2)C1 ZINC000757193083 586436364 /nfs/dbraw/zinc/43/63/64/586436364.db2.gz SYLIMOZRCHTYCE-NXEZZACHSA-N 0 0 240.303 0.356 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193335 586436566 /nfs/dbraw/zinc/43/65/66/586436566.db2.gz ZNWCGQQRWHJBQA-YKXXYHOCSA-N 0 0 227.304 0.966 10 0 BCAERN O=C([O-])[C@H]1[NH2+]CCC[C@@H]1c1cncnc1 ZINC000757209057 586437732 /nfs/dbraw/zinc/43/77/32/586437732.db2.gz DCQAEOYVVLDFCO-BDAKNGLRSA-N 0 0 207.233 0.397 10 0 BCAERN C[C@@H]1C[C@H](C(=O)[O-])C[C@H](c2cnnn2C)[NH2+]1 ZINC000757209051 586438039 /nfs/dbraw/zinc/43/80/39/586438039.db2.gz FJNGMZMISSNEME-GJMOJQLCSA-N 0 0 224.264 0.329 10 0 BCAERN CC(C)(Br)COC(=O)C(O)O ZINC000757209347 586438455 /nfs/dbraw/zinc/43/84/55/586438455.db2.gz IRJOXBUEUCPNKW-UHFFFAOYSA-N 0 0 227.054 0.014 10 0 BCAERN NS(=O)(=O)C[C@@H]1OC(=O)CC12CCCC2 ZINC000757217956 586441728 /nfs/dbraw/zinc/44/17/28/586441728.db2.gz LMNYUAAPIFDWLL-ZETCQYMHSA-N 0 0 233.289 0.151 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+]C[C@H]1c1cncnc1 ZINC000757220431 586442279 /nfs/dbraw/zinc/44/22/79/586442279.db2.gz ZEXIDKSAPWTGIR-BDAKNGLRSA-N 0 0 207.233 0.254 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)cn1 ZINC000757233164 586443433 /nfs/dbraw/zinc/44/34/33/586443433.db2.gz JUOPKSIJPMSSMO-DTWKUNHWSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@@H]2CC[C@@H](C(=O)[O-])[NH2+]C2)cn1 ZINC000757239628 586444454 /nfs/dbraw/zinc/44/44/54/586444454.db2.gz UYVZNEGUWDELMB-SCZZXKLOSA-N 0 0 223.276 0.823 10 0 BCAERN COCC[C@H](C)n1nnc2c1ncnc2N ZINC000757564877 586461281 /nfs/dbraw/zinc/46/12/81/586461281.db2.gz GURBZFLGJAGMSQ-LURJTMIESA-N 0 0 222.252 0.401 10 0 BCAERN CN(C)c1ccnc(-c2cnnn2C)c1N ZINC000757564942 586461337 /nfs/dbraw/zinc/46/13/37/586461337.db2.gz FIYUNTHARIVJBH-UHFFFAOYSA-N 0 0 218.264 0.525 10 0 BCAERN COCCCn1nnc2c1nc[nH]c2=S ZINC000757568212 586461936 /nfs/dbraw/zinc/46/19/36/586461936.db2.gz LKAYZKLAJSGEOE-UHFFFAOYSA-N 0 0 225.277 0.547 10 0 BCAERN OCCCCCn1nnc2c1nc[nH]c2=S ZINC000757568017 586462131 /nfs/dbraw/zinc/46/21/31/586462131.db2.gz KMBQFCFFDOUZMK-UHFFFAOYSA-N 0 0 239.304 0.673 10 0 BCAERN CON(C)CCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000824567628 587276718 /nfs/dbraw/zinc/27/67/18/587276718.db2.gz MYNXSHFDVOIOCC-MNOVXSKESA-N 0 0 244.335 0.801 10 0 BCAERN CC(C)[C@@H]1OCCC[C@@H]1C(=O)N1CC=C(N)N1 ZINC000829853537 587524801 /nfs/dbraw/zinc/52/48/01/587524801.db2.gz SOQMSSIOKZQVMK-ONGXEEELSA-N 0 0 239.319 0.585 10 0 BCAERN COC[C@@H](C)C(=O)OCCNc1ncccn1 ZINC000105547814 588199895 /nfs/dbraw/zinc/19/98/95/588199895.db2.gz LEIDUTPOMMWDHV-SECBINFHSA-N 0 0 239.275 0.714 10 0 BCAERN COC[C@@H](C)C(=O)OCCN1CCCCC1=O ZINC000107025906 588323420 /nfs/dbraw/zinc/32/34/20/588323420.db2.gz UOGPAHAVFPLQFH-SNVBAGLBSA-N 0 0 243.303 0.825 10 0 BCAERN CCCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110341787 588653265 /nfs/dbraw/zinc/65/32/65/588653265.db2.gz ZRYVDQMJSFZQTM-SECBINFHSA-N 0 0 212.293 0.819 10 0 BCAERN C[C@@H](O)C1CCN(CN2CCCC2=O)CC1 ZINC000118943233 589215283 /nfs/dbraw/zinc/21/52/83/589215283.db2.gz SYWZAOFISVZDTK-SNVBAGLBSA-N 0 0 226.320 0.659 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)c1ccccc1 ZINC000204669243 589353978 /nfs/dbraw/zinc/35/39/78/589353978.db2.gz CCAWQATWCQTGJJ-SECBINFHSA-N 0 0 204.229 0.386 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCc1cn[nH]c1 ZINC000120436856 589413216 /nfs/dbraw/zinc/41/32/16/589413216.db2.gz GZRCIHWKRAGKQM-IUCAKERBSA-N 0 0 238.243 0.305 10 0 BCAERN COC[C@H](C)NC(=S)N[C@H]1C[C@H]1C ZINC000122290370 589576964 /nfs/dbraw/zinc/57/69/64/589576964.db2.gz NEUIFXMWULVHHI-CSMHCCOUSA-N 0 0 202.323 0.894 10 0 BCAERN COCCOCCOC(=O)[C@H]1CC[C@H](C)O1 ZINC000124027220 589906863 /nfs/dbraw/zinc/90/68/63/589906863.db2.gz UDQUTTAEPCAWOC-VHSXEESVSA-N 0 0 232.276 0.760 10 0 BCAERN C[C@@H]1COC[C@H](C)[N@H+]1CCC1OCCO1 ZINC000124395787 589984278 /nfs/dbraw/zinc/98/42/78/589984278.db2.gz YWNNUTMTLDWTNP-AOOOYVTPSA-N 0 0 215.293 0.859 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124783993 590085483 /nfs/dbraw/zinc/08/54/83/590085483.db2.gz WPQGECPQZRIWFW-IUCAKERBSA-N 0 0 229.276 0.622 10 0 BCAERN Cc1nccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])n1 ZINC000124948817 590102831 /nfs/dbraw/zinc/10/28/31/590102831.db2.gz ANFGQAPQDSURBH-SFYZADRCSA-N 0 0 207.233 0.173 10 0 BCAERN CCNC(=S)N1CC[C@H](N2CCOCC2)C1 ZINC000126306855 590272298 /nfs/dbraw/zinc/27/22/98/590272298.db2.gz PKEQHDOAGHDDPH-JTQLQIEISA-N 0 0 243.376 0.287 10 0 BCAERN COC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000126366579 590294188 /nfs/dbraw/zinc/29/41/88/590294188.db2.gz RIRRKXGYOZKTJJ-VIFPVBQESA-N 0 0 214.265 0.159 10 0 BCAERN CC(=O)CCN1CCS(=O)(=O)[C@H](C)[C@H]1C ZINC000126783902 590444847 /nfs/dbraw/zinc/44/48/47/590444847.db2.gz IOUSHZHQCIESEL-NXEZZACHSA-N 0 0 233.333 0.473 10 0 BCAERN Cn1cc(/C=C/C(=O)N2CC[C@@H](CCO)C2)cn1 ZINC000127032503 590535481 /nfs/dbraw/zinc/53/54/81/590535481.db2.gz RXAOOCLUWAKODR-VUDBWIFFSA-N 0 0 249.314 0.664 10 0 BCAERN CNC(=O)C1CCN(C(=O)OC(C)C)CC1 ZINC000127071981 590553752 /nfs/dbraw/zinc/55/37/52/590553752.db2.gz KEQLISRBXMKIJS-UHFFFAOYSA-N 0 0 228.292 0.989 10 0 BCAERN Cc1nc2c(n1C[C@H]([NH3+])C(=O)[O-])CCCC2 ZINC000127267894 590604493 /nfs/dbraw/zinc/60/44/93/590604493.db2.gz LNTDRIAOWHMUOP-QMMMGPOBSA-N 0 0 223.276 0.482 10 0 BCAERN COC(=O)[C@@H](N)Cn1cnc2c1CCCC2 ZINC000127392998 590636172 /nfs/dbraw/zinc/63/61/72/590636172.db2.gz ALEIMBWSIQUWRR-QMMMGPOBSA-N 0 0 223.276 0.262 10 0 BCAERN CC(C)OC(=O)NCCC[S@@](C)=O ZINC000127817061 590788355 /nfs/dbraw/zinc/78/83/55/590788355.db2.gz JUICKVUAAKOBBH-ZDUSSCGKSA-N 0 0 207.295 0.890 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000128303102 590975821 /nfs/dbraw/zinc/97/58/21/590975821.db2.gz OJEFORXWJZGBSX-CIUDSAMLSA-N 0 0 229.276 0.622 10 0 BCAERN CC[C@@H]1CN(C(=O)n2ccnc2)CCO1 ZINC000129948555 591423982 /nfs/dbraw/zinc/42/39/82/591423982.db2.gz BQAYUHQEGRYPQY-SECBINFHSA-N 0 0 209.249 0.962 10 0 BCAERN CC[NH+]1CCC(NC(=O)n2ccnc2)CC1 ZINC000129996780 591427934 /nfs/dbraw/zinc/42/79/34/591427934.db2.gz FALLKOUOLNJFEW-UHFFFAOYSA-N 0 0 222.292 0.925 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)n1ccnc1 ZINC000130040711 591429981 /nfs/dbraw/zinc/42/99/81/591429981.db2.gz QAXPTUYWZIEKFR-IUCAKERBSA-N 0 0 209.249 0.602 10 0 BCAERN COCCN1[C@H](C)C[N@@H+](CC(C)(C)O)C[C@@H]1C ZINC000130147540 591441206 /nfs/dbraw/zinc/44/12/06/591441206.db2.gz OYHZAGRCZSZNQW-TXEJJXNPSA-N 0 0 244.379 0.798 10 0 BCAERN CC1(C)[C@H](O)C[C@@H]1NC(=O)n1ccnc1 ZINC000130978599 591539676 /nfs/dbraw/zinc/53/96/76/591539676.db2.gz VXNBLVGRFGBRJC-JGVFFNPUSA-N 0 0 209.249 0.600 10 0 BCAERN O=C(c1cccc(F)n1)N1CCO[C@@H](CO)C1 ZINC000131333774 591595675 /nfs/dbraw/zinc/59/56/75/591595675.db2.gz DANUCSBTLDDFHA-MRVPVSSYSA-N 0 0 240.234 0.054 10 0 BCAERN COC[C@H](OC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000131718552 591644790 /nfs/dbraw/zinc/64/47/90/591644790.db2.gz IGGQYATXBNLOFL-BDAKNGLRSA-N 0 0 227.260 0.091 10 0 BCAERN COC[C@@H](O)CCNC(=O)N1CCCCC1 ZINC000132112405 591687238 /nfs/dbraw/zinc/68/72/38/591687238.db2.gz FMDSNXGOAYRWCA-JTQLQIEISA-N 0 0 230.308 0.579 10 0 BCAERN CCc1cc(CC)n(C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000132543625 591718301 /nfs/dbraw/zinc/71/83/01/591718301.db2.gz WPKMOLGPJSMKMW-NSHDSACASA-N 0 0 225.292 0.810 10 0 BCAERN CCCS(=O)(=O)CCN1[C@H](C)COC[C@H]1C ZINC000133198831 591776286 /nfs/dbraw/zinc/77/62/86/591776286.db2.gz ROUBHMUQMSDZAT-GHMZBOCLSA-N 0 0 249.376 0.920 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@@H]1CCO[C@@H]1C ZINC000134586109 591939642 /nfs/dbraw/zinc/93/96/42/591939642.db2.gz WOJGPGPPRLVOLC-HTQZYQBOSA-N 0 0 245.304 0.174 10 0 BCAERN CN(CC(C)(CO)CO)C(=O)N1CCCCC1 ZINC000134748835 591948761 /nfs/dbraw/zinc/94/87/61/591948761.db2.gz LCNNZSZFRFHOES-UHFFFAOYSA-N 0 0 244.335 0.515 10 0 BCAERN O=C(NN1CCCCC1)N1CCOCC1 ZINC000135887493 592076687 /nfs/dbraw/zinc/07/66/87/592076687.db2.gz BBJLWFIAUUYWRI-UHFFFAOYSA-N 0 0 213.281 0.429 10 0 BCAERN CCOC(=O)[C@@H](NCC(N)=O)c1ccccc1 ZINC000219091265 592208701 /nfs/dbraw/zinc/20/87/01/592208701.db2.gz YOKFIXOQBMRGJJ-NSHDSACASA-N 0 0 236.271 0.366 10 0 BCAERN CONC(=O)[C@@H]1CCc2nc(C)[nH]c2C1 ZINC000220616435 592318689 /nfs/dbraw/zinc/31/86/89/592318689.db2.gz NDYQSPDQEBHHNT-SSDOTTSWSA-N 0 0 209.249 0.501 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@](C)(O)C1 ZINC000300389176 592510278 /nfs/dbraw/zinc/51/02/78/592510278.db2.gz VCKZRIZPRRJVGA-NHCYSSNCSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NC[C@H]1COCCO1 ZINC000332962805 634427231 /nfs/dbraw/zinc/42/72/31/634427231.db2.gz XJPWFZXPSIPXPL-GARJFASQSA-N 0 0 243.303 0.333 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCc1cnnn1C ZINC000332826314 634425650 /nfs/dbraw/zinc/42/56/50/634425650.db2.gz HQYYCPAFJOSVNR-SCZZXKLOSA-N 0 0 238.291 0.246 10 0 BCAERN C[C@@H](O)[C@@H](C)[NH2+]Cc1c(Cl)cnn1C ZINC000336660227 635199865 /nfs/dbraw/zinc/19/98/65/635199865.db2.gz RLHOSBOIOJRFKC-RNFRBKRXSA-N 0 0 217.700 0.932 10 0 BCAERN C[C@@H](Nc1ncnc2nc[nH]c21)[C@H](C)O ZINC000336756155 635282368 /nfs/dbraw/zinc/28/23/68/635282368.db2.gz IMLPFUHPTZZCMI-RITPCOANSA-N 0 0 207.237 0.534 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ccnc(C2CC2)n1 ZINC000336759981 635284121 /nfs/dbraw/zinc/28/41/21/635284121.db2.gz LJKSWZGWPRMZAS-JGVFFNPUSA-N 0 0 207.277 0.957 10 0 BCAERN CCN(C)C(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000095019426 635404107 /nfs/dbraw/zinc/40/41/07/635404107.db2.gz CAUYCYJOXQBJKW-IUCAKERBSA-N 0 0 228.292 0.799 10 0 BCAERN CC(C)CC(=O)N1CCOC[C@@H]1CO ZINC000096644820 635539661 /nfs/dbraw/zinc/53/96/61/635539661.db2.gz STVUUDRNUNOVFG-VIFPVBQESA-N 0 0 201.266 0.252 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1nc[nH]n1 ZINC000234094596 635549183 /nfs/dbraw/zinc/54/91/83/635549183.db2.gz MQGFLIVZDHNCSS-JGVFFNPUSA-N 0 0 224.264 0.236 10 0 BCAERN CC(C)n1ncnc1[C@@H](O)c1cn[nH]c1 ZINC000379820486 631243603 /nfs/dbraw/zinc/24/36/03/631243603.db2.gz UARPUXYFLXZMJT-QMMMGPOBSA-N 0 0 207.237 0.664 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)C(C)(Cl)Cl ZINC000308358279 631298528 /nfs/dbraw/zinc/29/85/28/631298528.db2.gz BPLMFAJNEZCCTB-SCSAIBSYSA-N 0 0 227.091 0.512 10 0 BCAERN O=C(n1ccnc1)N1CCC2(CC1)OCCO2 ZINC000079797705 631373644 /nfs/dbraw/zinc/37/36/44/631373644.db2.gz MXWLGIKDBLPODE-UHFFFAOYSA-N 0 0 237.259 0.690 10 0 BCAERN C/C=C/C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000088262288 631490355 /nfs/dbraw/zinc/49/03/55/631490355.db2.gz JAPLJGVYKRGYMF-GFAPAMAISA-N 0 0 210.277 0.690 10 0 BCAERN c1cn2c(n1)CN(CCC1OCCCO1)CC2 ZINC000091465906 631540801 /nfs/dbraw/zinc/54/08/01/631540801.db2.gz OYCKSNAPDJCGPR-UHFFFAOYSA-N 0 0 237.303 0.852 10 0 BCAERN C[C@@H]1C[C@@H](OC(=O)[C@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000248491009 635674114 /nfs/dbraw/zinc/67/41/14/635674114.db2.gz IKZWXXZEANEQAP-UTINFBMNSA-N 0 0 241.287 0.622 10 0 BCAERN CC(C)CC(C)(C)CNC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000258958191 631689961 /nfs/dbraw/zinc/68/99/61/631689961.db2.gz NQWXHBBGTJVSFH-VIFPVBQESA-N 0 0 244.335 0.977 10 0 BCAERN C[C@H]1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000224715963 631964833 /nfs/dbraw/zinc/96/48/33/631964833.db2.gz GIEMIWFWDKYUEI-AEJSXWLSSA-N 0 0 242.319 0.731 10 0 BCAERN COCCOCCN(C)C(=O)n1ccnc1 ZINC000309284462 631992744 /nfs/dbraw/zinc/99/27/44/631992744.db2.gz HNOFRKDAPWRDRV-UHFFFAOYSA-N 0 0 227.264 0.446 10 0 BCAERN COC(=O)[C@H]1CN(Cc2cnns2)C[C@H]1C ZINC000309301144 631994286 /nfs/dbraw/zinc/99/42/86/631994286.db2.gz TXLBXWALTPWPDK-APPZFPTMSA-N 0 0 241.316 0.779 10 0 BCAERN C[C@@]([NH3+])(Cn1ncc2ccccc21)C(=O)[O-] ZINC000050528061 631997848 /nfs/dbraw/zinc/99/78/48/631997848.db2.gz FLULIJKAPYINRI-LLVKDONJSA-N 0 0 219.244 0.838 10 0 BCAERN Nc1cnn(CCOC[C@@H]2CCCO2)c1 ZINC000050615098 632039616 /nfs/dbraw/zinc/03/96/16/632039616.db2.gz MIHKJOMGTCPUPG-JTQLQIEISA-N 0 0 211.265 0.661 10 0 BCAERN CNC(=O)[C@H](NC(=O)C=C1CCC1)C(C)C ZINC000178717650 632041589 /nfs/dbraw/zinc/04/15/89/632041589.db2.gz GQPBWOHVRPRNCK-LLVKDONJSA-N 0 0 224.304 0.984 10 0 BCAERN C[C@H](NC(=O)[C@@H](N)CC(N)=O)C1CCCCC1 ZINC000052342234 632132456 /nfs/dbraw/zinc/13/24/56/632132456.db2.gz LPRWVKXNFHTWIL-WPRPVWTQSA-N 0 0 241.335 0.274 10 0 BCAERN CC(=O)N1Cc2cccnc2[C@@H](C(=O)N(C)C)C1 ZINC000222646555 635732051 /nfs/dbraw/zinc/73/20/51/635732051.db2.gz MKGRGDXEGIAFQZ-NSHDSACASA-N 0 0 247.298 0.616 10 0 BCAERN Cc1cc(C(=O)N[C@H]2C[NH+]3CCC2CC3)n(C)n1 ZINC000222554784 635732834 /nfs/dbraw/zinc/73/28/34/635732834.db2.gz OPHKMPYPUPCUFU-NSHDSACASA-N 0 0 248.330 0.553 10 0 BCAERN CNS(=O)(=O)Cc1ccc(Cl)o1 ZINC000669376315 635753404 /nfs/dbraw/zinc/75/34/04/635753404.db2.gz NSXMHGYLIRCFHX-UHFFFAOYSA-N 0 0 209.654 0.982 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)C[C@@H]([NH3+])C(C)(C)C ZINC000129527232 632428148 /nfs/dbraw/zinc/42/81/48/632428148.db2.gz UYXCSMGVRMQOBQ-HTQZYQBOSA-N 0 0 230.308 0.681 10 0 BCAERN CC[C@@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159165376 632512385 /nfs/dbraw/zinc/51/23/85/632512385.db2.gz INQDQBMWBJXSQN-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN O=C(N1CCCC1)N1CC[C@H](CCO)C1 ZINC000162165459 632526408 /nfs/dbraw/zinc/52/64/08/632526408.db2.gz DWCJVPCTBGZTSF-SNVBAGLBSA-N 0 0 212.293 0.907 10 0 BCAERN CCc1nc(C)cc(N2CCOC[C@@H]2CO)n1 ZINC000310259730 632711231 /nfs/dbraw/zinc/71/12/31/632711231.db2.gz KJODWXRUJJQXNC-JTQLQIEISA-N 0 0 237.303 0.545 10 0 BCAERN O=C(/C=C\c1ccccc1)N1CCOC[C@H]1CO ZINC000310594047 632761033 /nfs/dbraw/zinc/76/10/33/632761033.db2.gz WKUMGACTTBVYPM-FMFIFOJESA-N 0 0 247.294 0.920 10 0 BCAERN CC(=O)OCCCCSC[C@H](O)CO ZINC000177446090 632825005 /nfs/dbraw/zinc/82/50/05/632825005.db2.gz VQFXZFUWOKUJJJ-SECBINFHSA-N 0 0 222.306 0.416 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2cnns2)C[C@@H]1C ZINC000309301146 632911703 /nfs/dbraw/zinc/91/17/03/632911703.db2.gz TXLBXWALTPWPDK-IONNQARKSA-N 0 0 241.316 0.779 10 0 BCAERN O=C(N1CCOC[C@@H]1CO)C(F)(F)C(F)F ZINC000236496527 632952819 /nfs/dbraw/zinc/95/28/19/632952819.db2.gz YHHLAGRBEAQOQA-YFKPBYRVSA-N 0 0 245.172 0.107 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)C(F)F ZINC000236551172 632972840 /nfs/dbraw/zinc/97/28/40/632972840.db2.gz DYHAFFAXVVNJKV-RNFRBKRXSA-N 0 0 207.220 0.919 10 0 BCAERN C[C@H](CO)Cn1cc(Br)c(N)n1 ZINC000161949018 633015544 /nfs/dbraw/zinc/01/55/44/633015544.db2.gz ILHRNFCVQLSXOI-YFKPBYRVSA-N 0 0 234.097 0.856 10 0 BCAERN O=C(C1=COCCO1)N1CC[C@@H](CCO)C1 ZINC000162948844 633043523 /nfs/dbraw/zinc/04/35/23/633043523.db2.gz GCZSRWAWYANYQI-VIFPVBQESA-N 0 0 227.260 0.106 10 0 BCAERN Nc1cn(Cc2ncccc2Cl)nn1 ZINC000703941893 633045939 /nfs/dbraw/zinc/04/59/39/633045939.db2.gz XDGCAJCZZOIJQH-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN CC(C)(C)SCCNC(=O)[C@@H]1COCCN1 ZINC000236595179 633090446 /nfs/dbraw/zinc/09/04/46/633090446.db2.gz BYAZKZGRZVMGBT-VIFPVBQESA-N 0 0 246.376 0.623 10 0 BCAERN CCN1CCO[C@@H](CNc2cc(F)ncn2)C1 ZINC000166220851 633108804 /nfs/dbraw/zinc/10/88/04/633108804.db2.gz DBDCQBJFTDHCSL-VIFPVBQESA-N 0 0 240.282 0.748 10 0 BCAERN Cc1cccnc1C(=O)N1CCOC[C@@H]1CO ZINC000168550528 633144947 /nfs/dbraw/zinc/14/49/47/633144947.db2.gz OPAVUPNSTIQGRS-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN OC[C@H]1COCCN1C[C@@H](O)c1ccccc1 ZINC000168680430 633146510 /nfs/dbraw/zinc/14/65/10/633146510.db2.gz PEARPPLWQKANIC-QWHCGFSZSA-N 0 0 237.299 0.413 10 0 BCAERN COCc1cc(CN2CCOC[C@H]2CO)no1 ZINC000168863084 633150700 /nfs/dbraw/zinc/15/07/00/633150700.db2.gz IEZORTWCXZXOEZ-SNVBAGLBSA-N 0 0 242.275 0.014 10 0 BCAERN CS(=O)(=O)C[C@H]1CCCN1CCF ZINC000308307732 633233206 /nfs/dbraw/zinc/23/32/06/633233206.db2.gz PBZYWCFGJCAKQR-MRVPVSSYSA-N 0 0 209.286 0.465 10 0 BCAERN COC(=O)NCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000049093050 636012404 /nfs/dbraw/zinc/01/24/04/636012404.db2.gz JODWRJJADPGXBI-SFYZADRCSA-N 0 0 230.264 0.026 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1Cc1cnsn1 ZINC000307122949 635982687 /nfs/dbraw/zinc/98/26/87/635982687.db2.gz NBJUSYIJXIEKBQ-APPZFPTMSA-N 0 0 213.306 0.883 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cc(Cl)nc(N)n1 ZINC000307657730 635992793 /nfs/dbraw/zinc/99/27/93/635992793.db2.gz BOQCNXFOTQAITL-CRCLSJGQSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(=O)OCC2CC2)O1 ZINC000151572108 636114078 /nfs/dbraw/zinc/11/40/78/636114078.db2.gz USEPGRROZBGGTG-PSASIEDQSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@@H]1CCC[C@@]1(O)CNC(=O)n1ccnc1 ZINC000328168840 633739807 /nfs/dbraw/zinc/73/98/07/633739807.db2.gz KAMQOKSJSOGWNV-MWLCHTKSSA-N 0 0 223.276 0.992 10 0 BCAERN C[C@H]1CCC[C@@]1(O)CNC(=O)n1ccnc1 ZINC000328168838 633740691 /nfs/dbraw/zinc/74/06/91/633740691.db2.gz KAMQOKSJSOGWNV-GXSJLCMTSA-N 0 0 223.276 0.992 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@@H]1CO)C(C)(F)F ZINC000328444927 633766352 /nfs/dbraw/zinc/76/63/52/633766352.db2.gz BPKOKKANJDEUQP-SFYZADRCSA-N 0 0 237.246 0.497 10 0 BCAERN CNC(=O)COc1cccc([C@H](C)O)c1 ZINC000035627831 633836766 /nfs/dbraw/zinc/83/67/66/633836766.db2.gz BYAVWXPDANFMTN-QMMMGPOBSA-N 0 0 209.245 0.865 10 0 BCAERN Cc1nc(C(=O)N[C@H]2CCCNC2=O)no1 ZINC000328809983 633843487 /nfs/dbraw/zinc/84/34/87/633843487.db2.gz DOBGXOHZYVCYFF-LURJTMIESA-N 0 0 224.220 0.227 10 0 BCAERN C/C=C\C(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000228174460 633889344 /nfs/dbraw/zinc/88/93/44/633889344.db2.gz JAPLJGVYKRGYMF-TZGMSPROSA-N 0 0 210.277 0.690 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)N1CCOCC1 ZINC000112386260 634076708 /nfs/dbraw/zinc/07/67/08/634076708.db2.gz SVCJXIWOYMUQCB-SECBINFHSA-N 0 0 230.308 0.435 10 0 BCAERN COC[C@@H](C)C(=O)NOC[C@@H]1CCOC1 ZINC000189253174 634175463 /nfs/dbraw/zinc/17/54/63/634175463.db2.gz PBXYZSZXODTCFI-RKDXNWHRSA-N 0 0 217.265 0.353 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H](C)NC(C)=O ZINC000190774186 634194474 /nfs/dbraw/zinc/19/44/74/634194474.db2.gz VKKPBYPKQHIFAM-YUMQZZPRSA-N 0 0 217.265 0.479 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC(=O)OC(C)C ZINC000312699888 634265791 /nfs/dbraw/zinc/26/57/91/634265791.db2.gz WSGBQLNRKMVLRM-VHSXEESVSA-N 0 0 243.303 0.869 10 0 BCAERN Cc1nnc2ccc(N[C@@H](C)[C@H](C)O)nn12 ZINC000336777945 635287944 /nfs/dbraw/zinc/28/79/44/635287944.db2.gz JYJVIVHWCHRWLD-BQBZGAKWSA-N 0 0 221.264 0.036 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cncc(OCCO)n1 ZINC000336779690 635289300 /nfs/dbraw/zinc/28/93/00/635289300.db2.gz PFPDFVQHOHGNLG-JGVFFNPUSA-N 0 0 227.264 0.029 10 0 BCAERN O=C(C1CCCCC1)N1CCOC[C@H]1CO ZINC000096644847 635622815 /nfs/dbraw/zinc/62/28/15/635622815.db2.gz SOEFDNJNXXYFNJ-LLVKDONJSA-N 0 0 227.304 0.786 10 0 BCAERN Cc1c(N)n(C)nc1[C@@H](C)S(C)(=O)=O ZINC000167745492 636266760 /nfs/dbraw/zinc/26/67/60/636266760.db2.gz COUWDHFDKVYKQK-ZCFIWIBFSA-N 0 0 217.294 0.416 10 0 BCAERN CN(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C1CC1 ZINC000248742852 636297443 /nfs/dbraw/zinc/29/74/43/636297443.db2.gz BTEYZTIUDZUUSM-GHMZBOCLSA-N 0 0 234.299 0.989 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)C1=COCCO1 ZINC000179231346 636761355 /nfs/dbraw/zinc/76/13/55/636761355.db2.gz DRQJYQRHDSDIAL-UWVGGRQHSA-N 0 0 241.287 0.542 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@H]1O)[C@@H]1CSCN1 ZINC000082994682 636871756 /nfs/dbraw/zinc/87/17/56/636871756.db2.gz FHBRDGSNZAGNEF-LPEHRKFASA-N 0 0 244.360 0.316 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCC[C@H]1O ZINC000323123302 636900442 /nfs/dbraw/zinc/90/04/42/636900442.db2.gz BLYSZSPYWQMPQZ-ZDCRXTMVSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 ZINC000344884218 636996459 /nfs/dbraw/zinc/99/64/59/636996459.db2.gz NLZACNIOJXBCAL-YUMQZZPRSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)CC(C)(C)C ZINC000344873371 636996625 /nfs/dbraw/zinc/99/66/25/636996625.db2.gz AUKBJUMGABEKSK-HTQZYQBOSA-N 0 0 223.338 0.721 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)Cc1ccccc1 ZINC000344892006 636997034 /nfs/dbraw/zinc/99/70/34/636997034.db2.gz UWKIDHACXFNISG-UWVGGRQHSA-N 0 0 243.328 0.875 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H](C)[C@H](C)O ZINC000346359204 637088798 /nfs/dbraw/zinc/08/87/98/637088798.db2.gz AGUPNXBVHUIDJW-WEDXCCLWSA-N 0 0 203.282 0.687 10 0 BCAERN COc1ccc(C(=O)N[C@H](C)[C@H](C)O)cn1 ZINC000346372724 637092613 /nfs/dbraw/zinc/09/26/13/637092613.db2.gz IUWWLXHHZRXHBU-SFYZADRCSA-N 0 0 224.260 0.589 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cncc(F)c1 ZINC000346372863 637092884 /nfs/dbraw/zinc/09/28/84/637092884.db2.gz HCZLTFKAMHYNNG-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2O1 ZINC000346390871 637097991 /nfs/dbraw/zinc/09/79/91/637097991.db2.gz IBIXBOFBLOHREG-AUTRQRHGSA-N 0 0 235.283 0.876 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@H]1CSC(=O)N1 ZINC000157244234 637101049 /nfs/dbraw/zinc/10/10/49/637101049.db2.gz SPJXUSRXIYODSP-RNFRBKRXSA-N 0 0 246.332 0.335 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)COC(C)(C)C ZINC000346399213 637104027 /nfs/dbraw/zinc/10/40/27/637104027.db2.gz KXHIVFCOOVUMEQ-YUMQZZPRSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)COC(C)(C)C)[C@H](C)O ZINC000346399212 637104860 /nfs/dbraw/zinc/10/48/60/637104860.db2.gz KXHIVFCOOVUMEQ-SFYZADRCSA-N 0 0 203.282 0.687 10 0 BCAERN Cc1cc(C(=O)N[C@H](C)[C@H](C)O)ccn1 ZINC000346408782 637108358 /nfs/dbraw/zinc/10/83/58/637108358.db2.gz OXJRBCJPUVCIJA-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN COc1cc(C(=O)N[C@H](C)[C@@H](C)O)on1 ZINC000346407985 637108733 /nfs/dbraw/zinc/10/87/33/637108733.db2.gz LVKICTOGYIFBAB-PHDIDXHHSA-N 0 0 214.221 0.182 10 0 BCAERN Cc1cc(C(=O)N[C@@H](C)[C@H](C)O)ccn1 ZINC000346408784 637108857 /nfs/dbraw/zinc/10/88/57/637108857.db2.gz OXJRBCJPUVCIJA-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1c(C(=O)N[C@H](C)[C@H](C)O)cnn1C ZINC000346408076 637109361 /nfs/dbraw/zinc/10/93/61/637109361.db2.gz MAHJTJOBNARQHD-SVRRBLITSA-N 0 0 211.265 0.228 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CC[C@H]1CCCO1 ZINC000346419569 637112014 /nfs/dbraw/zinc/11/20/14/637112014.db2.gz OEBPEAORHUINEU-LPEHRKFASA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cccc(O)c1 ZINC000346429992 637122182 /nfs/dbraw/zinc/12/21/82/637122182.db2.gz DGWDXLFSPJVWBK-JGVFFNPUSA-N 0 0 209.245 0.891 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cn2c(n1)CCCC2 ZINC000346431049 637125664 /nfs/dbraw/zinc/12/56/64/637125664.db2.gz ZODPUDKCGASCBZ-DTWKUNHWSA-N 0 0 237.303 0.719 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1ccncc1 ZINC000346438785 637137941 /nfs/dbraw/zinc/13/79/41/637137941.db2.gz YANOJQQRSSMKTQ-RKDXNWHRSA-N 0 0 208.261 0.510 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@H](C)O)n1C ZINC000346438749 637138283 /nfs/dbraw/zinc/13/82/83/637138283.db2.gz XYSHJWJWKLAAHH-IUCAKERBSA-N 0 0 210.277 0.833 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc2c(c1)OCO2 ZINC000346451861 637141931 /nfs/dbraw/zinc/14/19/31/637141931.db2.gz JUMWGUKEQWTWLC-YUMQZZPRSA-N 0 0 237.255 0.914 10 0 BCAERN Cc1cnccc1C(=O)N[C@H](C)[C@@H](C)O ZINC000346454935 637144124 /nfs/dbraw/zinc/14/41/24/637144124.db2.gz KZOLYWFNIXCWRB-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@H](C)[C@H](C)O ZINC000346528636 637161495 /nfs/dbraw/zinc/16/14/95/637161495.db2.gz UPDQTEHBLYBKSJ-SVRRBLITSA-N 0 0 211.265 0.228 10 0 BCAERN OC[C@H]1COCCN1c1ncc(Cl)cn1 ZINC000159207376 637236548 /nfs/dbraw/zinc/23/65/48/637236548.db2.gz IPGXGHFLSDDMHB-QMMMGPOBSA-N 0 0 229.667 0.328 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042476728 637271632 /nfs/dbraw/zinc/27/16/32/637271632.db2.gz YDLBOIOTSYKZNJ-RKDXNWHRSA-N 0 0 243.307 0.243 10 0 BCAERN COC(=O)CC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000907030761 638291283 /nfs/dbraw/zinc/29/12/83/638291283.db2.gz BLOFSBKCXGRITF-BDAKNGLRSA-N 0 0 229.276 0.217 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@H]1n1cccn1)C1CCCC1 ZINC000909149774 639162749 /nfs/dbraw/zinc/16/27/49/639162749.db2.gz QFLORQLJAJPROK-UTUOFQBUSA-N 0 0 249.314 0.864 10 0 BCAERN O=C(CCC1CC1)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909171355 639168347 /nfs/dbraw/zinc/16/83/47/639168347.db2.gz MBSUOECLTITVTD-NQBHXWOUSA-N 0 0 249.314 0.864 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@H]1n1cccn1)[C@@H]1CC12CC2 ZINC000909196464 639170695 /nfs/dbraw/zinc/17/06/95/639170695.db2.gz RLQIOZUOWRVZTR-VLEAKVRGSA-N 0 0 247.298 0.474 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000910470530 639463014 /nfs/dbraw/zinc/46/30/14/639463014.db2.gz SFNYJMIAATVAHI-GELDGDHVSA-N 0 0 239.315 0.543 10 0 BCAERN COC[C@@H](C)C(=O)NCc1cc(C)[nH]c(=O)c1 ZINC000911087429 639580015 /nfs/dbraw/zinc/58/00/15/639580015.db2.gz PQYUBJZVGWTYNR-MRVPVSSYSA-N 0 0 238.287 0.994 10 0 BCAERN COC[C@H](C)C(=O)NCc1cc(C)[nH]c(=O)c1 ZINC000911087430 639580225 /nfs/dbraw/zinc/58/02/25/639580225.db2.gz PQYUBJZVGWTYNR-QMMMGPOBSA-N 0 0 238.287 0.994 10 0 BCAERN CCCCO[C@@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000912420323 640065751 /nfs/dbraw/zinc/06/57/51/640065751.db2.gz DBKKBETXYJQGBK-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN CC(C)c1nc(-c2cnn(C)c2N)n(C)n1 ZINC000054697712 640304423 /nfs/dbraw/zinc/30/44/23/640304423.db2.gz JSAOCAJUROEUGZ-UHFFFAOYSA-N 0 0 220.280 0.921 10 0 BCAERN O=C([O-])[C@H]1CCC[C@@H](c2cncnc2)[NH2+]1 ZINC000163956332 640430075 /nfs/dbraw/zinc/43/00/75/640430075.db2.gz LJZVVLKKYAJQFE-DTWKUNHWSA-N 0 0 207.233 0.744 10 0 BCAERN Cn1cc([C@H]2CCC[C@@H](C(=O)[O-])[NH2+]2)cn1 ZINC000163976599 640430584 /nfs/dbraw/zinc/43/05/84/640430584.db2.gz MYNNFOLLFJWMTH-BDAKNGLRSA-N 0 0 209.249 0.688 10 0 BCAERN CCn1nccc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000164958959 640523200 /nfs/dbraw/zinc/52/32/00/640523200.db2.gz OSPWNDJAOWBFCY-HTQZYQBOSA-N 0 0 209.249 0.291 10 0 BCAERN CCN[C@@](C)(Cn1ccnc1C)C(=O)OC ZINC000045432977 640557172 /nfs/dbraw/zinc/55/71/72/640557172.db2.gz YOLCWECMMPDBRI-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@H](Cn1nc(C)cc1C)NC ZINC000045433555 640557577 /nfs/dbraw/zinc/55/75/77/640557577.db2.gz FSIQPCINRBHVHG-JTQLQIEISA-N 0 0 225.292 0.651 10 0 BCAERN CCOC(=O)[C@](C)(CCn1ccnc1)NC ZINC000045432324 640557658 /nfs/dbraw/zinc/55/76/58/640557658.db2.gz VMISOHLDKLJDCB-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN COC(=O)[C@@](C)(Cn1ccnc1)NC1CC1 ZINC000045432249 640557948 /nfs/dbraw/zinc/55/79/48/640557948.db2.gz BLKQRKBKGMGLNS-LLVKDONJSA-N 0 0 223.276 0.567 10 0 BCAERN COC(=O)[C@H](Cn1cc(C)cn1)NC(C)C ZINC000045436296 640558124 /nfs/dbraw/zinc/55/81/24/640558124.db2.gz HNEJEPRNLJEQAG-JTQLQIEISA-N 0 0 225.292 0.731 10 0 BCAERN Cc1nc(C)n(C[C@@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000045459522 640564712 /nfs/dbraw/zinc/56/47/12/640564712.db2.gz UZCDWRWDUDDSPC-SECBINFHSA-N 0 0 226.280 0.346 10 0 BCAERN CCc1c(C)nn(C[C@H](N)C(=O)OC)c1C ZINC000045459040 640564904 /nfs/dbraw/zinc/56/49/04/640564904.db2.gz USGQIIHNJQAOGO-JTQLQIEISA-N 0 0 225.292 0.563 10 0 BCAERN C[NH2+][C@H](Cn1ccc(C(F)(F)F)n1)C(=O)[O-] ZINC000045459946 640565480 /nfs/dbraw/zinc/56/54/80/640565480.db2.gz RXLZRCFVHQLBGI-RXMQYKEDSA-N 0 0 237.181 0.575 10 0 BCAERN CC[NH2+][C@@](C)(Cn1ccnc1CC)C(=O)[O-] ZINC000045460737 640566797 /nfs/dbraw/zinc/56/67/97/640566797.db2.gz CEFFCBYIEHCKNP-NSHDSACASA-N 0 0 225.292 0.898 10 0 BCAERN CCC[NH2+][C@@H](Cn1ccnc1CC)C(=O)[O-] ZINC000045460441 640566970 /nfs/dbraw/zinc/56/69/70/640566970.db2.gz TVLHUUDHULLSRF-VIFPVBQESA-N 0 0 225.292 0.898 10 0 BCAERN CCc1nccn1C[C@H]([NH2+]C(C)C)C(=O)[O-] ZINC000045460445 640568085 /nfs/dbraw/zinc/56/80/85/640568085.db2.gz NOVRTHXYQHIVHK-VIFPVBQESA-N 0 0 225.292 0.897 10 0 BCAERN CCONC(=O)N1CCN(CCOC)[C@H](C)C1 ZINC000166573953 640649999 /nfs/dbraw/zinc/64/99/99/640649999.db2.gz SGCPSYZZFXUXEG-SNVBAGLBSA-N 0 0 245.323 0.300 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@@H]1CSC(=O)N1 ZINC000157243950 640654956 /nfs/dbraw/zinc/65/49/56/640654956.db2.gz SPJXUSRXIYODSP-NKWVEPMBSA-N 0 0 246.332 0.335 10 0 BCAERN O=C(NCCO)N[C@H]1COc2ccccc21 ZINC000058636608 640727507 /nfs/dbraw/zinc/72/75/07/640727507.db2.gz NAOGDWXOJYAEFA-VIFPVBQESA-N 0 0 222.244 0.412 10 0 BCAERN CC(C)c1nc(-c2nonc2N)n(C)n1 ZINC000055163730 640731346 /nfs/dbraw/zinc/73/13/46/640731346.db2.gz RATSYIQSQKREKB-UHFFFAOYSA-N 0 0 208.225 0.571 10 0 BCAERN CCc1c(N)n(C)nc1[C@H](C)S(C)(=O)=O ZINC000167747139 640746369 /nfs/dbraw/zinc/74/63/69/640746369.db2.gz SKXVNFBUMPFGLJ-LURJTMIESA-N 0 0 231.321 0.670 10 0 BCAERN CS[C@@H]1CC[C@H](NC(=O)[C@@H]2COCCN2)C1 ZINC000226374439 640754843 /nfs/dbraw/zinc/75/48/43/640754843.db2.gz ZCCYBPRDRRWZPN-AEJSXWLSSA-N 0 0 244.360 0.375 10 0 BCAERN CCOC(=O)c1noc([C@H](C)S(C)(=O)=O)n1 ZINC000167891053 640760689 /nfs/dbraw/zinc/76/06/89/640760689.db2.gz VYNMVJMPTJBSJF-YFKPBYRVSA-N 0 0 248.260 0.352 10 0 BCAERN C[C@H]1CN(C(=O)n2ccnc2)CC[C@H]1O ZINC000167900081 640760702 /nfs/dbraw/zinc/76/07/02/640760702.db2.gz PGCOGTKUVWQOFB-DTWKUNHWSA-N 0 0 209.249 0.554 10 0 BCAERN COC(=O)C(O)=CC(=O)c1ccoc1C ZINC000168396978 640804044 /nfs/dbraw/zinc/80/40/44/640804044.db2.gz PEUKODRLOWZZAG-UHFFFAOYSA-N 0 0 210.185 0.903 10 0 BCAERN O=C(/C=C/c1ccco1)N1CCOC[C@@H]1CO ZINC000168502750 640809360 /nfs/dbraw/zinc/80/93/60/640809360.db2.gz MFBUCIWFBQHYRM-FSIBCCDJSA-N 0 0 237.255 0.513 10 0 BCAERN O=C(C[C@H]1CCCCO1)N1CCOC[C@@H]1CO ZINC000168555367 640811196 /nfs/dbraw/zinc/81/11/96/640811196.db2.gz KCPUNGQRWGZQJX-WDEREUQCSA-N 0 0 243.303 0.165 10 0 BCAERN COC(=O)[C@@H]1CN(c2ncccn2)C[C@@H]1C ZINC000227811587 640849324 /nfs/dbraw/zinc/84/93/24/640849324.db2.gz AZPKOCDNSJGVFE-DTWKUNHWSA-N 0 0 221.260 0.722 10 0 BCAERN CCCCOC[C@H](O)Cn1cc([C@H](C)O)nn1 ZINC000227913742 640853483 /nfs/dbraw/zinc/85/34/83/640853483.db2.gz RHVGREUPDQOTBR-VHSXEESVSA-N 0 0 243.307 0.509 10 0 BCAERN C[C@@H]1CN(C(=O)CC2COC2)C[C@@H](C)O1 ZINC000170242698 640893800 /nfs/dbraw/zinc/89/38/00/640893800.db2.gz ZEBFRSLGWSUFFY-RKDXNWHRSA-N 0 0 213.277 0.659 10 0 BCAERN C[C@H]1CN(C(=O)CC2COC2)C[C@H](C)O1 ZINC000170242702 640894048 /nfs/dbraw/zinc/89/40/48/640894048.db2.gz ZEBFRSLGWSUFFY-IUCAKERBSA-N 0 0 213.277 0.659 10 0 BCAERN CCS(=O)(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000228790809 640895126 /nfs/dbraw/zinc/89/51/26/640895126.db2.gz MUARMUSWENZSOW-SFYZADRCSA-N 0 0 235.305 0.077 10 0 BCAERN CN(c1csc(C=O)c1)[C@@H]1COC[C@@H]1O ZINC000675063987 640959654 /nfs/dbraw/zinc/95/96/54/640959654.db2.gz CZHFMFKTWHEHMU-ZJUUUORDSA-N 0 0 227.285 0.757 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC1(C)COC1 ZINC000171371886 640972923 /nfs/dbraw/zinc/97/29/23/640972923.db2.gz GDYKMHQMVDNACW-YUMQZZPRSA-N 0 0 228.244 0.375 10 0 BCAERN O=C(OCc1ccoc1)[C@@H]1CNC(=O)C1 ZINC000171485659 640980323 /nfs/dbraw/zinc/98/03/23/640980323.db2.gz BOTGOKOJOUEDPZ-QMMMGPOBSA-N 0 0 209.201 0.459 10 0 BCAERN CC(C)c1c(N)n(C)nc1-c1cn[nH]n1 ZINC000229826458 640985972 /nfs/dbraw/zinc/98/59/72/640985972.db2.gz JBUJTDGCLRMVAT-UHFFFAOYSA-N 0 0 206.253 0.911 10 0 BCAERN C[C@@H]1CN(c2cnc(CO)cn2)C[C@H](C)O1 ZINC000230079591 641015830 /nfs/dbraw/zinc/01/58/30/641015830.db2.gz INPMTBMZDUVMCW-DTORHVGOSA-N 0 0 223.276 0.583 10 0 BCAERN CN[C@H](CCn1cnc(C)c1C)C(=O)OC ZINC000062538653 641056891 /nfs/dbraw/zinc/05/68/91/641056891.db2.gz XISAJGKNERCHOD-SNVBAGLBSA-N 0 0 225.292 0.651 10 0 BCAERN [NH3+][C@H](CCn1cc(Br)cn1)C(=O)[O-] ZINC000062536227 641059490 /nfs/dbraw/zinc/05/94/90/641059490.db2.gz CSSPPSLGRFUUNN-ZCFIWIBFSA-N 0 0 248.080 0.448 10 0 BCAERN [NH3+][C@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536059 641059582 /nfs/dbraw/zinc/05/95/82/641059582.db2.gz NNSXVGJYWUNLBI-ZCFIWIBFSA-N 0 0 203.629 0.339 10 0 BCAERN CC1CCN(C(=O)[C@@H]2COC(=O)N2C)CC1 ZINC000062618804 641065103 /nfs/dbraw/zinc/06/51/03/641065103.db2.gz YNLYGDVCJVWMGG-VIFPVBQESA-N 0 0 226.276 0.696 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NC1CCCCC1 ZINC000062618700 641065506 /nfs/dbraw/zinc/06/55/06/641065506.db2.gz UTRZTVUGBOXBBT-VIFPVBQESA-N 0 0 226.276 0.886 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCc1ccccc1 ZINC000062620442 641066048 /nfs/dbraw/zinc/06/60/48/641066048.db2.gz QJYKYIXYXMXILB-SNVBAGLBSA-N 0 0 234.255 0.753 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCc1ccccn1 ZINC000062630399 641066856 /nfs/dbraw/zinc/06/68/56/641066856.db2.gz XHJSCENHIQGFDE-VIFPVBQESA-N 0 0 235.243 0.148 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2COC(=O)N2C)C1 ZINC000062634598 641067319 /nfs/dbraw/zinc/06/73/19/641067319.db2.gz JDUYRGUFQSXKOD-BDAKNGLRSA-N 0 0 226.276 0.696 10 0 BCAERN CCN(CCC[NH+](C)C)C(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000230701525 641083856 /nfs/dbraw/zinc/08/38/56/641083856.db2.gz OYAOETCHELQQNS-UWVGGRQHSA-N 0 0 242.319 0.507 10 0 BCAERN COC[C@@H](C)C(=O)Nc1cn(C)nc1C ZINC000172770513 641112614 /nfs/dbraw/zinc/11/26/14/641112614.db2.gz WFTGIRTZKNJJPW-SSDOTTSWSA-N 0 0 211.265 0.950 10 0 BCAERN COC[C@@H](N)c1nc(-c2ccco2)no1 ZINC000088001135 641147134 /nfs/dbraw/zinc/14/71/34/641147134.db2.gz XLWBBBCVWAWBBF-ZCFIWIBFSA-N 0 0 209.205 0.976 10 0 BCAERN Cc1nn(C)c(C)c1OC(=O)[C@H]1CNC(=O)C1 ZINC000173327446 641169458 /nfs/dbraw/zinc/16/94/58/641169458.db2.gz PCUWQFHDDREXBD-MRVPVSSYSA-N 0 0 237.259 0.078 10 0 BCAERN CCN1CCO[C@H](CNCc2ncc(C)o2)C1 ZINC000231650654 641192703 /nfs/dbraw/zinc/19/27/03/641192703.db2.gz OXTFIWFBXVSSLY-LLVKDONJSA-N 0 0 239.319 0.793 10 0 BCAERN Nc1cccc(C2(C(=O)[O-])CC[NH2+]CC2)c1 ZINC000232275321 641258671 /nfs/dbraw/zinc/25/86/71/641258671.db2.gz VLSVOZSTHRYZBZ-UHFFFAOYSA-N 0 0 220.272 0.975 10 0 BCAERN Cc1ccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])nc1 ZINC000088136452 641317492 /nfs/dbraw/zinc/31/74/92/641317492.db2.gz NEAPJOYIAZAFGL-DTWKUNHWSA-N 0 0 206.245 0.778 10 0 BCAERN CC[C@@H](O)c1cn(Cc2csc(N)n2)nn1 ZINC000675074243 641325721 /nfs/dbraw/zinc/32/57/21/641325721.db2.gz ZAGFJYJRSHNEMU-MRVPVSSYSA-N 0 0 239.304 0.809 10 0 BCAERN CCS(=O)(=O)CCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000152047275 641511315 /nfs/dbraw/zinc/51/13/15/641511315.db2.gz IIZPIVIYEHYTBI-RKDXNWHRSA-N 0 0 249.332 0.105 10 0 BCAERN [NH3+][C@@H](C(=O)NC[C@H]1CCC[C@@H]1O)c1ccccc1 ZINC000089169798 641511210 /nfs/dbraw/zinc/51/12/10/641511210.db2.gz MZZITIYTNPEZOE-FRRDWIJNSA-N 0 0 248.326 0.964 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CCS(C)(=O)=O)O1 ZINC000152087505 641514889 /nfs/dbraw/zinc/51/48/89/641514889.db2.gz GNPSJMUICOESEN-RKDXNWHRSA-N 0 0 249.332 0.057 10 0 BCAERN COC(=O)NCC(=O)NC[C@H]1CCCC[C@@H]1O ZINC000155449046 641571705 /nfs/dbraw/zinc/57/17/05/641571705.db2.gz AEGBXRAYMPRWQR-BDAKNGLRSA-N 0 0 244.291 0.010 10 0 BCAERN Cn1cc(Br)c(C[C@H]([NH3+])C(=O)[O-])n1 ZINC000044283899 641593654 /nfs/dbraw/zinc/59/36/54/641593654.db2.gz HNPZRKFWNARPTK-YFKPBYRVSA-N 0 0 248.080 0.137 10 0 BCAERN COC(=O)[C@](C)(Cn1cccn1)NC1CC1 ZINC000045435144 641612589 /nfs/dbraw/zinc/61/25/89/641612589.db2.gz HHYXNCMNNHJXJL-NSHDSACASA-N 0 0 223.276 0.567 10 0 BCAERN CCN[C@@](C)(CCn1cccn1)C(=O)OC ZINC000045435223 641612602 /nfs/dbraw/zinc/61/26/02/641612602.db2.gz AEGRKOHZAOHATI-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN CCCN[C@@H](Cn1cccn1)C(=O)OCC ZINC000045434951 641613240 /nfs/dbraw/zinc/61/32/40/641613240.db2.gz QRDGEUCRXHCTAX-JTQLQIEISA-N 0 0 225.292 0.814 10 0 BCAERN COC(=O)[C@@](C)(Cn1cncn1)NC(C)C ZINC000045435822 641613560 /nfs/dbraw/zinc/61/35/60/641613560.db2.gz LBZIUYWXSYDLSG-SNVBAGLBSA-N 0 0 226.280 0.208 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OC1CCOCC1 ZINC000158457707 641635802 /nfs/dbraw/zinc/63/58/02/641635802.db2.gz MBUXZVBOGJZADI-DTWKUNHWSA-N 0 0 228.244 0.518 10 0 BCAERN OC[C@H]1COCCN1Cc1cccc(Cl)n1 ZINC000159039140 641661812 /nfs/dbraw/zinc/66/18/12/641661812.db2.gz KCDKYWXQQXGNJP-JTQLQIEISA-N 0 0 242.706 0.928 10 0 BCAERN OC[C@H]1COCCN1Cc1ccnc(Cl)c1 ZINC000159037915 641662461 /nfs/dbraw/zinc/66/24/61/641662461.db2.gz WCJHVNSWHIHDBZ-JTQLQIEISA-N 0 0 242.706 0.928 10 0 BCAERN OC[C@@H]1COCCN1c1cncc(Cl)n1 ZINC000159129681 641665764 /nfs/dbraw/zinc/66/57/64/641665764.db2.gz KIBVQHBYVVEXIA-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN O=C([C@@H]1CCCCS1)N1CCOC[C@H]1CO ZINC000159151339 641667789 /nfs/dbraw/zinc/66/77/89/641667789.db2.gz RUIIEJQUEVGFRJ-ZJUUUORDSA-N 0 0 245.344 0.492 10 0 BCAERN C[C@@H](C(=O)N1CCOC[C@H]1CO)C1CC1 ZINC000159172398 641670749 /nfs/dbraw/zinc/67/07/49/641670749.db2.gz IUPGYTQQNVZZCN-PSASIEDQSA-N 0 0 213.277 0.252 10 0 BCAERN CC(C)OC(=O)NCC[C@@H]1CC(=O)N(C)C1 ZINC000723387902 711509907 /nfs/dbraw/zinc/50/99/07/711509907.db2.gz MGUFKVUYQCVRAS-SECBINFHSA-N 0 0 228.292 0.989 10 0 BCAERN CCOCCONC(=O)N[C@@H]1C[C@@H]1C ZINC000187785431 641724688 /nfs/dbraw/zinc/72/46/88/641724688.db2.gz XVADZRWIZVIXIC-JGVFFNPUSA-N 0 0 202.254 0.662 10 0 BCAERN CN1C[C@@H](CNC(=O)N2CCCCC2)CC1=O ZINC000723392844 711510277 /nfs/dbraw/zinc/51/02/77/711510277.db2.gz VIFJCHWTEVBJKU-SNVBAGLBSA-N 0 0 239.319 0.660 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@H]1CCNC(=O)C1 ZINC000190751957 641884000 /nfs/dbraw/zinc/88/40/00/641884000.db2.gz RJAOGTKGUDIWGH-IUCAKERBSA-N 0 0 229.276 0.481 10 0 BCAERN CC(C)COCCOC(=O)[C@H]1CNC(=O)C1 ZINC000191457839 641921122 /nfs/dbraw/zinc/92/11/22/641921122.db2.gz LDRRJMPLFUSDQK-SECBINFHSA-N 0 0 229.276 0.338 10 0 BCAERN CC(=O)NCCCOC(=O)[C@H]1CCCO[C@@H]1C ZINC000192106741 641963143 /nfs/dbraw/zinc/96/31/43/641963143.db2.gz QSESGFMOKNGHGX-KOLCDFICSA-N 0 0 243.303 0.871 10 0 BCAERN O=C(OCSC[C@H](O)CO)c1ccccc1 ZINC000154427692 642074850 /nfs/dbraw/zinc/07/48/50/642074850.db2.gz VSRKQLWLSDZTRD-SNVBAGLBSA-N 0 0 242.296 0.887 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1cnc(N)n1 ZINC000037730157 642433014 /nfs/dbraw/zinc/43/30/14/642433014.db2.gz UOYBBRHMGJCKFN-RQJHMYQMSA-N 0 0 211.269 0.336 10 0 BCAERN CCN1CCO[C@@H](CNc2ccnc(C)n2)C1 ZINC000135242473 642476768 /nfs/dbraw/zinc/47/67/68/642476768.db2.gz JBHIIKZWFATCGF-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN O=C([C@@H]1CCOC1)N1CCOc2ccncc21 ZINC000174910328 642584900 /nfs/dbraw/zinc/58/49/00/642584900.db2.gz MAHPKHGROOJOBG-SECBINFHSA-N 0 0 234.255 0.844 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccnc(F)c1F ZINC000097866649 642637823 /nfs/dbraw/zinc/63/78/23/642637823.db2.gz GEVFXTZWOLNZOO-UHFFFAOYSA-N 0 0 242.225 0.861 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1ncc(C)o1 ZINC000175408492 642680443 /nfs/dbraw/zinc/68/04/43/642680443.db2.gz WRPPRQCBZFIPKF-JGVFFNPUSA-N 0 0 239.227 0.835 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CCO[C@@H]1CC ZINC000233677075 642686948 /nfs/dbraw/zinc/68/69/48/642686948.db2.gz AIOIEYRAKOJBCS-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCO ZINC000233939043 642710404 /nfs/dbraw/zinc/71/04/04/642710404.db2.gz QRNDLLUATVHKGZ-IUCAKERBSA-N 0 0 201.266 0.300 10 0 BCAERN C[C@@H](O)CCNc1nc(N)nc(C(C)(C)C)n1 ZINC000306067269 642719479 /nfs/dbraw/zinc/71/94/79/642719479.db2.gz AUXHRRQPJSLIDP-SSDOTTSWSA-N 0 0 239.323 0.934 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cnsn1 ZINC000306438342 642743794 /nfs/dbraw/zinc/74/37/94/642743794.db2.gz GIPTVLNVWMLOMI-CRCLSJGQSA-N 0 0 201.251 0.037 10 0 BCAERN C[C@@H](O)[C@@H]([NH2+]CC1CCCCC1)C(=O)[O-] ZINC000238429552 642810995 /nfs/dbraw/zinc/81/09/95/642810995.db2.gz OJAHHYUEBJLIDW-PSASIEDQSA-N 0 0 215.293 0.990 10 0 BCAERN COC[C@@H](C)C(=O)Nc1ccc2nncn2c1 ZINC000181061576 642834519 /nfs/dbraw/zinc/83/45/19/642834519.db2.gz WRABLGLHTOWPEL-MRVPVSSYSA-N 0 0 234.259 0.950 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)NN=c1cccc[nH]1 ZINC000181230141 642852368 /nfs/dbraw/zinc/85/23/68/642852368.db2.gz UQBFIZRLDLERSN-SFYZADRCSA-N 0 0 235.243 0.334 10 0 BCAERN CCC[C@@H]([NH2+]C[C@@H](O)COC(C)C)C(=O)[O-] ZINC000069660800 642893232 /nfs/dbraw/zinc/89/32/32/642893232.db2.gz DDGQPSYPQKXLGO-NXEZZACHSA-N 0 0 233.308 0.615 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H](O)COC(C)C)C(=O)[O-] ZINC000069660796 642893238 /nfs/dbraw/zinc/89/32/38/642893238.db2.gz DDGQPSYPQKXLGO-ZJUUUORDSA-N 0 0 233.308 0.615 10 0 BCAERN CC[C@H](CO)NC(=O)[C@H](NC(=O)OC)C(C)C ZINC000181321253 642861535 /nfs/dbraw/zinc/86/15/35/642861535.db2.gz RUEZEYNIIHKMJQ-RKDXNWHRSA-N 0 0 246.307 0.254 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OC2CCN(C=O)CC2)O1 ZINC000181940088 642925483 /nfs/dbraw/zinc/92/54/83/642925483.db2.gz MZTUVCANGGMBDR-MWLCHTKSSA-N 0 0 241.287 0.718 10 0 BCAERN CCS(=O)(=O)N[C@H]1CN2CCC1CC2 ZINC000070267190 643011664 /nfs/dbraw/zinc/01/16/64/643011664.db2.gz AOMGGBZYJCILMR-VIFPVBQESA-N 0 0 218.322 0.020 10 0 BCAERN COC(=O)[C@@H](Cn1ccc(C)n1)NC1CC1 ZINC000070686667 643058222 /nfs/dbraw/zinc/05/82/22/643058222.db2.gz WMEFFHXGMQYLIJ-SNVBAGLBSA-N 0 0 223.276 0.485 10 0 BCAERN Cc1ccnn1C[C@@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000070686806 643058705 /nfs/dbraw/zinc/05/87/05/643058705.db2.gz DZIKDUKUZRSPAH-LLVKDONJSA-N 0 0 223.276 0.787 10 0 BCAERN CCCN[C@@H](Cn1ccc(C)n1)C(=O)OC ZINC000070686329 643059240 /nfs/dbraw/zinc/05/92/40/643059240.db2.gz NGIOKSNNUGSWKY-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCCN[C@H](Cn1ccc(C)n1)C(=O)OC ZINC000070686331 643059918 /nfs/dbraw/zinc/05/99/18/643059918.db2.gz NGIOKSNNUGSWKY-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@H](Cn1nccc1C)C(=O)OCC ZINC000070687107 643061007 /nfs/dbraw/zinc/06/10/07/643061007.db2.gz SSGYPYVLNUBLJP-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@H](Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704283 643061976 /nfs/dbraw/zinc/06/19/76/643061976.db2.gz XQOYIHQHPFSOIU-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN C[C@H](OC(=O)Cc1ccn(C)n1)[C@H]1CCOC1 ZINC000183319457 643102714 /nfs/dbraw/zinc/10/27/14/643102714.db2.gz ITTNJPBUPRFHHV-UWVGGRQHSA-N 0 0 238.287 0.931 10 0 BCAERN CCOC(=O)NCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000042484041 643135014 /nfs/dbraw/zinc/13/50/14/643135014.db2.gz DQLKGUINRYUMFZ-IUCAKERBSA-N 0 0 244.291 0.416 10 0 BCAERN C[S@@](=O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252956685 643148921 /nfs/dbraw/zinc/14/89/21/643148921.db2.gz RWMNLEOROJMCFJ-FJBRNLEUSA-N 0 0 215.318 0.527 10 0 BCAERN C[C@H](C(=O)N1CCCCCC1)S(N)(=O)=O ZINC000157460514 643182128 /nfs/dbraw/zinc/18/21/28/643182128.db2.gz HSALFFBZYQFFFG-MRVPVSSYSA-N 0 0 234.321 0.066 10 0 BCAERN CC[C@@H](CO)Nc1cnn(CCOCCO)c1 ZINC000757132697 643257702 /nfs/dbraw/zinc/25/77/02/643257702.db2.gz QQVQIMAPCNNYKR-JTQLQIEISA-N 0 0 243.307 0.075 10 0 BCAERN CC[C@H]1CN(C(=O)N2CCOCC2)C[C@H]1O ZINC000334180107 643265972 /nfs/dbraw/zinc/26/59/72/643265972.db2.gz DIGCJSPWPSORJK-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN c1nncn1CN1CCO[C@H]2CCCC[C@H]21 ZINC000246936665 643307926 /nfs/dbraw/zinc/30/79/26/643307926.db2.gz JHHGUDZQYOPOFW-MNOVXSKESA-N 0 0 222.292 0.879 10 0 BCAERN CC[C@H](CO)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000234033970 643310629 /nfs/dbraw/zinc/31/06/29/643310629.db2.gz QSMWSHOOMVYREF-KXUCPTDWSA-N 0 0 215.293 0.689 10 0 BCAERN N[C@@H](CS(=O)(=O)N1CCC1)c1ccccn1 ZINC000757151722 643342949 /nfs/dbraw/zinc/34/29/49/643342949.db2.gz JHRPBTMGEMFVCG-VIFPVBQESA-N 0 0 241.316 0.117 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1cnc(Cl)s1 ZINC000757155238 643346218 /nfs/dbraw/zinc/34/62/18/643346218.db2.gz FNQMBSDDGJFASB-LURJTMIESA-N 0 0 231.708 0.856 10 0 BCAERN Nc1cccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757182976 643356923 /nfs/dbraw/zinc/35/69/23/643356923.db2.gz CWHMQCSXPWBEFD-VHSXEESVSA-N 0 0 206.245 0.656 10 0 BCAERN CCS(=O)(=O)CCN1CCC[C@@H](C(C)=O)C1 ZINC000082644599 643358832 /nfs/dbraw/zinc/35/88/32/643358832.db2.gz OICNOCPGGGECAE-LLVKDONJSA-N 0 0 247.360 0.722 10 0 BCAERN CC(=O)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000082645389 643363204 /nfs/dbraw/zinc/36/32/04/643363204.db2.gz UOBJCVOVFIMMHJ-QMMMGPOBSA-N 0 0 205.279 0.247 10 0 BCAERN Cc1ncccc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757192693 643366685 /nfs/dbraw/zinc/36/66/85/643366685.db2.gz NKCZUNDNGQGVRX-NXEZZACHSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nc(C)n([C@@H](C)C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000082800561 643382417 /nfs/dbraw/zinc/38/24/17/643382417.db2.gz GUAQISDZXAWETL-QUBYGPBYSA-N 0 0 226.280 0.648 10 0 BCAERN C[C@@H]1CC[C@H]([C@@H]2CCNc3nc(N)nn32)O1 ZINC000235374350 643384432 /nfs/dbraw/zinc/38/44/32/643384432.db2.gz UIAWHERDHCJJDD-GJMOJQLCSA-N 0 0 223.280 0.785 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc[n+]([O-])c2)C[C@@H](C)O1 ZINC000022023893 643401063 /nfs/dbraw/zinc/40/10/63/643401063.db2.gz CJWYOKDMXCLWKQ-NXEZZACHSA-N 0 0 236.271 0.569 10 0 BCAERN C[NH2+][C@H](C)C(=O)[N-]OCc1ccccc1 ZINC000083116576 643413194 /nfs/dbraw/zinc/41/31/94/643413194.db2.gz QPDJMRAYSZIARC-SECBINFHSA-N 0 0 208.261 0.842 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000247237700 643427569 /nfs/dbraw/zinc/42/75/69/643427569.db2.gz SPAZFBUQVLRPSG-KYXWUPHJSA-N 0 0 242.271 0.764 10 0 BCAERN CCCCCCNC(=O)CSC[C@H](O)CO ZINC000177411304 643437347 /nfs/dbraw/zinc/43/73/47/643437347.db2.gz WMBUTFCEPTXUEV-SNVBAGLBSA-N 0 0 249.376 0.769 10 0 BCAERN CO[C@@]1(C(=O)N2CCC(=O)[C@H](C)C2)CCOC1 ZINC000356400163 643450064 /nfs/dbraw/zinc/45/00/64/643450064.db2.gz ZNBVWZMTVQGDTL-SKDRFNHKSA-N 0 0 241.287 0.229 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCCO ZINC000234090101 643469264 /nfs/dbraw/zinc/46/92/64/643469264.db2.gz QRNDLLUATVHKGZ-DTWKUNHWSA-N 0 0 201.266 0.300 10 0 BCAERN C/C(=C/C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000255132412 643475644 /nfs/dbraw/zinc/47/56/44/643475644.db2.gz LHMSAGWFHWRISO-MQGYJPLLSA-N 0 0 238.331 0.790 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCc1nnc[nH]1 ZINC000234137408 643520964 /nfs/dbraw/zinc/52/09/64/643520964.db2.gz DBOPXCTXPRVXSX-RKDXNWHRSA-N 0 0 238.291 0.279 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCc1ncc[nH]1 ZINC000234137397 643521100 /nfs/dbraw/zinc/52/11/00/643521100.db2.gz MXMAWVGGVQCVAH-NXEZZACHSA-N 0 0 237.303 0.884 10 0 BCAERN CCOC(=O)[C@@H](CC)NC(C)(C)CO ZINC000082757931 643523716 /nfs/dbraw/zinc/52/37/16/643523716.db2.gz JWFFTXWQSOPUEH-MRVPVSSYSA-N 0 0 203.282 0.689 10 0 BCAERN O=C(N1CC[C@@H](CO)C1)N1CCCCC1 ZINC000082829259 643525691 /nfs/dbraw/zinc/52/56/91/643525691.db2.gz CSDSJSLIJPIOQY-SNVBAGLBSA-N 0 0 212.293 0.907 10 0 BCAERN CC(C)OCCS(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000344925643 643552084 /nfs/dbraw/zinc/55/20/84/643552084.db2.gz XVWCQYATMIHQGV-IUCAKERBSA-N 0 0 239.337 0.100 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc[nH]c1=O ZINC000346383993 643557003 /nfs/dbraw/zinc/55/70/03/643557003.db2.gz PRSUQOOEVZKMOI-BQBZGAKWSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)O[C@@H]2CCS(=O)(=O)C2)O1 ZINC000177713765 643565557 /nfs/dbraw/zinc/56/55/57/643565557.db2.gz CQUKEVKMXJYGSH-HLTSFMKQSA-N 0 0 248.300 0.284 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)CCNC(=O)C(C)(C)C ZINC000346436587 643566763 /nfs/dbraw/zinc/56/67/63/643566763.db2.gz WUVIKLZYUXZNEL-RKDXNWHRSA-N 0 0 244.335 0.424 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cncc(Cl)n1 ZINC000307726033 643612121 /nfs/dbraw/zinc/61/21/21/643612121.db2.gz CNDLOOSSBVRYEV-WDSKDSINSA-N 0 0 229.667 0.629 10 0 BCAERN CN[C@@]1(C(=O)OC)CC[C@@H](n2ccnc2)C1 ZINC000086626608 643637012 /nfs/dbraw/zinc/63/70/12/643637012.db2.gz BKPJMMHYIOMECS-KOLCDFICSA-N 0 0 223.276 0.739 10 0 BCAERN CN[C@]1(C(=O)OC)CC[C@@H](n2ccnc2)C1 ZINC000086626606 643637217 /nfs/dbraw/zinc/63/72/17/643637217.db2.gz BKPJMMHYIOMECS-MWLCHTKSSA-N 0 0 223.276 0.739 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CCC1CCC1 ZINC000349876020 643642703 /nfs/dbraw/zinc/64/27/03/643642703.db2.gz PUVFWXQFZQSYQO-IUCAKERBSA-N 0 0 235.349 0.865 10 0 BCAERN Cn1c(Cl)cnc1C[NH2+]CC1CC(O)C1 ZINC000084449218 643663308 /nfs/dbraw/zinc/66/33/08/643663308.db2.gz JYBGOUDKVWNKHY-UHFFFAOYSA-N 0 0 229.711 0.934 10 0 BCAERN Nc1nc2n(n1)C[C@@H](c1ccncc1)CN2 ZINC000236400553 643663749 /nfs/dbraw/zinc/66/37/49/643663749.db2.gz XXLZKWDDEJHGNU-QMMMGPOBSA-N 0 0 216.248 0.465 10 0 BCAERN Nc1nc2n(n1)[C@H](c1ccccn1)CCN2 ZINC000236400201 643665047 /nfs/dbraw/zinc/66/50/47/643665047.db2.gz CRSFMIVQQMESAM-QMMMGPOBSA-N 0 0 216.248 0.660 10 0 BCAERN CC(C)c1nn(C)cc1S(N)(=O)=O ZINC000085017941 643680250 /nfs/dbraw/zinc/68/02/50/643680250.db2.gz WKKHGBYNAFFLIG-UHFFFAOYSA-N 0 0 203.267 0.191 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1 ZINC000050397074 643695448 /nfs/dbraw/zinc/69/54/48/643695448.db2.gz HAHKQLVUSGCTBX-SNVBAGLBSA-N 0 0 233.271 0.277 10 0 BCAERN Cn1c(Cl)cnc1CN[C@H]1CCCNC1=O ZINC000050396361 643697119 /nfs/dbraw/zinc/69/71/19/643697119.db2.gz WZOCSMYZFYGVRW-ZETCQYMHSA-N 0 0 242.710 0.442 10 0 BCAERN CN(Cc1nc[nH]n1)C(=O)N1CCCCC1 ZINC000085962512 643866316 /nfs/dbraw/zinc/86/63/16/643866316.db2.gz SVYGUZRZMBBALV-UHFFFAOYSA-N 0 0 223.280 0.842 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)OCCCC(N)=O ZINC000192241509 644138982 /nfs/dbraw/zinc/13/89/82/644138982.db2.gz OEVQXIYQYAYNIA-RKDXNWHRSA-N 0 0 229.276 0.610 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H]1CCn1ccnc1 ZINC000086547929 644148177 /nfs/dbraw/zinc/14/81/77/644148177.db2.gz QUDPMNZARSRTLY-GXSJLCMTSA-N 0 0 223.276 0.855 10 0 BCAERN Cc1c([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cnn1C ZINC000086553083 644148523 /nfs/dbraw/zinc/14/85/23/644148523.db2.gz BYKRYULDRUMKLO-DTWKUNHWSA-N 0 0 209.249 0.116 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](n2cncn2)C1 ZINC000086604678 644155576 /nfs/dbraw/zinc/15/55/76/644155576.db2.gz YGNNRWRYWJWVIU-WPRPVWTQSA-N 0 0 224.264 0.436 10 0 BCAERN C[C@H](OC(=O)[C@@H]1COCCO1)[C@H]1CCOC1 ZINC000079185735 644161109 /nfs/dbraw/zinc/16/11/09/644161109.db2.gz ZBGCYZZDDHGTRV-GUBZILKMSA-N 0 0 230.260 0.370 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCC[C@@H]1n1ccnc1 ZINC000081569843 644334160 /nfs/dbraw/zinc/33/41/60/644334160.db2.gz NHQVCAZUKTZXEA-ZJUUUORDSA-N 0 0 243.332 0.916 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N[C@@H]1COc2ccccc21 ZINC000194857976 644350802 /nfs/dbraw/zinc/35/08/02/644350802.db2.gz FBZNEJYLTFTEBE-GZMMTYOYSA-N 0 0 248.282 0.761 10 0 BCAERN COC[C@@H]1CCN(C(=O)n2ccnc2)C1 ZINC000084461712 644426012 /nfs/dbraw/zinc/42/60/12/644426012.db2.gz HQNKPYLWOXNFKE-SECBINFHSA-N 0 0 209.249 0.820 10 0 BCAERN Nc1n[nH]cc1S(=O)(=O)Cc1ccccc1 ZINC000087196680 644481688 /nfs/dbraw/zinc/48/16/88/644481688.db2.gz DMCNAZSKGUIDPE-UHFFFAOYSA-N 0 0 237.284 0.966 10 0 BCAERN O=C(N[C@@H](CO)CC(F)F)N1CCOCC1 ZINC000428410172 644536005 /nfs/dbraw/zinc/53/60/05/644536005.db2.gz AKGAICCWCAKFIB-SSDOTTSWSA-N 0 0 238.234 0.044 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000248873258 644700955 /nfs/dbraw/zinc/70/09/55/644700955.db2.gz IKABFMNLWRNRBQ-ZYUZMQFOSA-N 0 0 242.271 0.764 10 0 BCAERN CCO[C@@H]1C[C@@H]1COC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000248873253 644702080 /nfs/dbraw/zinc/70/20/80/644702080.db2.gz IKABFMNLWRNRBQ-DOLQZWNJSA-N 0 0 242.271 0.764 10 0 BCAERN CCC(=O)CCN1CCS(=O)(=O)[C@H](C)[C@H]1C ZINC000249021732 644708420 /nfs/dbraw/zinc/70/84/20/644708420.db2.gz KUZXBMBRUJDXCH-NXEZZACHSA-N 0 0 247.360 0.863 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cnccn2)C[C@@H]1C ZINC000094818067 644728088 /nfs/dbraw/zinc/72/80/88/644728088.db2.gz HXPXMHKAVJCFJP-IUCAKERBSA-N 0 0 249.270 0.358 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cc[nH]n2)C[C@H]1C ZINC000094819332 644731281 /nfs/dbraw/zinc/73/12/81/644731281.db2.gz MEWZEIMVPWNLMT-SFYZADRCSA-N 0 0 237.259 0.291 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2ccc[nH]2)C[C@@H]1C ZINC000094819941 644731504 /nfs/dbraw/zinc/73/15/04/644731504.db2.gz PTOWPEMWPPCIQH-DTWKUNHWSA-N 0 0 236.271 0.896 10 0 BCAERN CN(CCS(C)(=O)=O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250003765 644745817 /nfs/dbraw/zinc/74/58/17/644745817.db2.gz SDICMHFZGYDLND-ILWJIGKKSA-N 0 0 245.344 0.536 10 0 BCAERN O=C(NC[C@@H]1COCCO1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250870988 644783313 /nfs/dbraw/zinc/78/33/13/644783313.db2.gz SLRWVVNSHZEOJU-LMLFDSFASA-N 0 0 225.288 0.564 10 0 BCAERN COC(=O)c1nc(C(N)=S)sc1C ZINC000757122110 644863621 /nfs/dbraw/zinc/86/36/21/644863621.db2.gz VJQCPNGYMIXUIN-UHFFFAOYSA-N 0 0 216.287 0.872 10 0 BCAERN CC(C)CCc1cc(=O)n2nc(N)[nH]c2n1 ZINC000757123166 644864153 /nfs/dbraw/zinc/86/41/53/644864153.db2.gz SNNUERXVKMESOG-UHFFFAOYSA-N 0 0 221.264 0.588 10 0 BCAERN CC(C)[C@@](C)(O)CNC(=O)N1CCOCC1 ZINC000304062374 644868621 /nfs/dbraw/zinc/86/86/21/644868621.db2.gz QMKCJADYSLUYKY-NSHDSACASA-N 0 0 230.308 0.435 10 0 BCAERN CON(CC(C)(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000304359265 644894741 /nfs/dbraw/zinc/89/47/41/644894741.db2.gz RYWXWANTGXLFCY-QMMMGPOBSA-N 0 0 228.292 0.559 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CC(=O)OC ZINC000304425528 644905279 /nfs/dbraw/zinc/90/52/79/644905279.db2.gz KILYOINAGAORJT-UTLUCORTSA-N 0 0 243.303 0.869 10 0 BCAERN CCCOC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000304540571 644915520 /nfs/dbraw/zinc/91/55/20/644915520.db2.gz IOLXVPDNIWDQNQ-SNVBAGLBSA-N 0 0 230.308 0.843 10 0 BCAERN O=C([C@H]1[C@@H]2CCC[C@@H]21)N1CCOC[C@@H]1CO ZINC000253062870 644934124 /nfs/dbraw/zinc/93/41/24/644934124.db2.gz GFCLUKMCIPPNES-UKKRHICBSA-N 0 0 225.288 0.252 10 0 BCAERN O=C([C@H]1[C@@H]2CCC[C@@H]21)N1CCOC[C@H]1CO ZINC000253062871 644935165 /nfs/dbraw/zinc/93/51/65/644935165.db2.gz GFCLUKMCIPPNES-ZNSHCXBVSA-N 0 0 225.288 0.252 10 0 BCAERN CCNC(=O)NCCCOC(=O)[C@H](C)COC ZINC000105555096 645335545 /nfs/dbraw/zinc/33/55/45/645335545.db2.gz XHOOYDISGQAQAA-SECBINFHSA-N 0 0 246.307 0.521 10 0 BCAERN O=C(NOC1CCCC1)[C@@H]1CNC(=O)C1 ZINC000135133068 645877485 /nfs/dbraw/zinc/87/74/85/645877485.db2.gz RWIXAJVUCOJDJL-ZETCQYMHSA-N 0 0 212.249 0.113 10 0 BCAERN CC(C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C ZINC000238155464 711604773 /nfs/dbraw/zinc/60/47/73/711604773.db2.gz PHSSLJOJTYRDIF-QMMMGPOBSA-N 0 0 246.307 0.397 10 0 BCAERN C[C@@H](NS(=O)(=O)c1ccccc1)[C@H](C)O ZINC000344931454 711658458 /nfs/dbraw/zinc/65/84/58/711658458.db2.gz KYKZKHUSPFBNFM-BDAKNGLRSA-N 0 0 229.301 0.734 10 0 BCAERN C[C@H](C(=O)N(C)C)N1CC(=O)CC[C@H]1C ZINC000725649897 711668660 /nfs/dbraw/zinc/66/86/60/711668660.db2.gz DUTZTODLHADLRO-RKDXNWHRSA-N 0 0 212.293 0.517 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@@H]1COCCO1 ZINC000725655264 711668322 /nfs/dbraw/zinc/66/83/22/711668322.db2.gz WZJUARKWMOLHTH-GXSJLCMTSA-N 0 0 213.277 0.455 10 0 BCAERN CCC[C@@H](NC(=O)CC(C)(C)C[NH3+])C(=O)[O-] ZINC000721251524 711794946 /nfs/dbraw/zinc/79/49/46/711794946.db2.gz XHVSMTPQQDKIDK-MRVPVSSYSA-N 0 0 230.308 0.731 10 0 BCAERN Cn1nc(CN2CCO[C@@H](CO)C2)cc1Cl ZINC000706172831 712141446 /nfs/dbraw/zinc/14/14/46/712141446.db2.gz CDJAFKJQZBMWIB-SECBINFHSA-N 0 0 245.710 0.267 10 0 BCAERN O=C(n1ccnc1)N1CC[C@@]2(CCOC2)C1 ZINC000707215720 712167065 /nfs/dbraw/zinc/16/70/65/712167065.db2.gz FRLVMXQTDJTBSI-LLVKDONJSA-N 0 0 221.260 0.964 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cn(C)nn2)C1 ZINC000707839274 712179570 /nfs/dbraw/zinc/17/95/70/712179570.db2.gz SUXKVCOWHVMBGG-SECBINFHSA-N 0 0 236.275 0.256 10 0 BCAERN CC1(C)CO[C@H](CN2CCOC[C@@H]2CO)C1 ZINC000708351726 712189935 /nfs/dbraw/zinc/18/99/35/712189935.db2.gz AWQLDFKLQZAHGO-QWRGUYRKSA-N 0 0 229.320 0.495 10 0 BCAERN NOCC(=O)N[C@@H]1CCOc2ccccc21 ZINC000708780621 712198854 /nfs/dbraw/zinc/19/88/54/712198854.db2.gz SULNMEFWLBXUSV-SECBINFHSA-N 0 0 222.244 0.517 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708576258 712213609 /nfs/dbraw/zinc/21/36/09/712213609.db2.gz IWBYUMCNKXATER-RHYQMDGZSA-N 0 0 241.331 0.888 10 0 BCAERN CN(C(=O)[C@@H]1C[C@H]2C[C@H]2C1)[C@@H]1COC[C@H]1O ZINC000708583862 712213798 /nfs/dbraw/zinc/21/37/98/712213798.db2.gz OAVDGAANKLKKDH-RCZSTQMZSA-N 0 0 225.288 0.251 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@@H]1CCOC[C@@H]1O ZINC000711945820 712339916 /nfs/dbraw/zinc/33/99/16/712339916.db2.gz RFVHCOFUJNEIQU-YFKTTZPYSA-N 0 0 239.315 0.689 10 0 BCAERN COC1CC(NS(=O)(=O)C2CC2)C1 ZINC000379410992 712383650 /nfs/dbraw/zinc/38/36/50/712383650.db2.gz HEWUSKMUWSAJDC-UHFFFAOYSA-N 0 0 205.279 0.246 10 0 BCAERN OC[C@@H]1CN(CCCOC(F)(F)F)CCO1 ZINC000713426094 712459806 /nfs/dbraw/zinc/45/98/06/712459806.db2.gz HQQKOYSGBUCFEX-QMMMGPOBSA-N 0 0 243.225 0.606 10 0 BCAERN CC(F)(F)CCC(=O)N1CCOC[C@@H]1CO ZINC000713930632 712473824 /nfs/dbraw/zinc/47/38/24/712473824.db2.gz LEWBBRRYSHOFLC-QMMMGPOBSA-N 0 0 237.246 0.642 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1C[C@H](CO)[C@H](CO)C1 ZINC000714013035 712477373 /nfs/dbraw/zinc/47/73/73/712477373.db2.gz LLFHQFOFLCZYCF-YFKTTZPYSA-N 0 0 241.331 0.482 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)N[C@H](C)C(C)C)C(=O)[O-] ZINC000036840100 712500111 /nfs/dbraw/zinc/50/01/11/712500111.db2.gz UPNBUIADJSOVGL-ZJUUUORDSA-N 0 0 244.335 0.990 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2CC[C@H](C3CC3)O2)CCO1 ZINC000715542315 712526532 /nfs/dbraw/zinc/52/65/32/712526532.db2.gz XXWKNKAHXKHHRH-RWMBFGLXSA-N 0 0 241.331 0.637 10 0 BCAERN CC[C@H](C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716663196 712569198 /nfs/dbraw/zinc/56/91/98/712569198.db2.gz VYXXHKWIVOWWFR-KKMMWDRVSA-N 0 0 213.281 0.348 10 0 BCAERN NC(=O)C1CC(NC(=O)c2cccs2)C1 ZINC000716775931 712573248 /nfs/dbraw/zinc/57/32/48/712573248.db2.gz YRKPCVWTJDZNCC-UHFFFAOYSA-N 0 0 224.285 0.742 10 0 BCAERN NC(=O)C1CC(NC(=O)N2CCCCCC2)C1 ZINC000716777458 712573392 /nfs/dbraw/zinc/57/33/92/712573392.db2.gz IXRAIIZVLDFNAW-UHFFFAOYSA-N 0 0 239.319 0.836 10 0 BCAERN CC[C@H](C[C@@H](C)O)NC(=O)N1CCOCC1 ZINC000716854487 712578633 /nfs/dbraw/zinc/57/86/33/712578633.db2.gz IBLBBQMMEPEGFJ-NXEZZACHSA-N 0 0 230.308 0.578 10 0 BCAERN O=S(=O)(NCc1cn[nH]c1)C1CCC1 ZINC000717676546 712663901 /nfs/dbraw/zinc/66/39/01/712663901.db2.gz KAIQPFHNPRLDOD-UHFFFAOYSA-N 0 0 215.278 0.382 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)COC1CC1 ZINC000717713163 712666759 /nfs/dbraw/zinc/66/67/59/712666759.db2.gz FDGYWGIALYNABH-DTWKUNHWSA-N 0 0 213.277 0.537 10 0 BCAERN COC1CC(Nc2ccncc2C#N)C1 ZINC000380159000 712702345 /nfs/dbraw/zinc/70/23/45/712702345.db2.gz AFOIGUYEOXCKTL-UHFFFAOYSA-N 0 0 203.245 0.964 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@H]2CCC(=O)N[C@@H]2C)C1 ZINC000718475140 712761441 /nfs/dbraw/zinc/76/14/41/712761441.db2.gz BIDZUZNSWDXEPE-JXUBOQSCSA-N 0 0 240.303 0.195 10 0 BCAERN OC[C@@H]1COCCN1CCc1ccns1 ZINC000719847512 712825819 /nfs/dbraw/zinc/82/58/19/712825819.db2.gz PFAQYGDEMVMRFK-SECBINFHSA-N 0 0 228.317 0.379 10 0 BCAERN NCc1ocnc1C(=O)NCC[C@@H]1CCCO1 ZINC000721470172 710679590 /nfs/dbraw/zinc/67/95/90/710679590.db2.gz BEPDUWCETRFMSE-QMMMGPOBSA-N 0 0 239.275 0.432 10 0 BCAERN CC[C@@H](CNC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133500585 710970752 /nfs/dbraw/zinc/97/07/52/710970752.db2.gz YJDMRXDWSXFIEZ-JOYOIKCWSA-N 0 0 242.319 0.746 10 0 BCAERN CC[C@H](CNC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133500764 710970828 /nfs/dbraw/zinc/97/08/28/710970828.db2.gz YJDMRXDWSXFIEZ-BXKDBHETSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@@H]1CN(c2nc(N)nc(C3CC3)n2)C[C@@H](C)O1 ZINC000380657431 712902379 /nfs/dbraw/zinc/90/23/79/712902379.db2.gz GHIKTFNQWGAAGW-HTQZYQBOSA-N 0 0 249.318 0.945 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NCc1nonc1C ZINC000381230795 710611184 /nfs/dbraw/zinc/61/11/84/710611184.db2.gz KVGZAAZSGGUVBG-ZETCQYMHSA-N 0 0 212.253 0.122 10 0 BCAERN COC[C@H](C)NC(=O)CCc1cnc(N)s1 ZINC000721333323 710675210 /nfs/dbraw/zinc/67/52/10/710675210.db2.gz VOXZRYLMNQIVLB-ZETCQYMHSA-N 0 0 243.332 0.809 10 0 BCAERN OC[C@H]1COCCN1Cc1scnc1Cl ZINC000721929239 710692051 /nfs/dbraw/zinc/69/20/51/710692051.db2.gz LJBWJEOLBRZFRX-ZETCQYMHSA-N 0 0 248.735 0.990 10 0 BCAERN O=C(N1C[C@@H]2[C@H](O)CC[C@@H]2C1)N1CCOCC1 ZINC000712263736 711448186 /nfs/dbraw/zinc/44/81/86/711448186.db2.gz IXPYVYMOZKKNTF-OUAUKWLOSA-N 0 0 240.303 0.141 10 0 BCAERN C[C@@H](NC(=O)c1cccc(F)n1)[C@H](C)O ZINC000307600944 711485634 /nfs/dbraw/zinc/48/56/34/711485634.db2.gz ROOUBCALXWFOTO-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN COc1cccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])n1 ZINC000235026637 711585997 /nfs/dbraw/zinc/58/59/97/711585997.db2.gz DZZPANUVLVTLSM-JGVFFNPUSA-N 0 0 222.244 0.478 10 0 BCAERN COCc1nc(CNC[C@H](O)[C@@H](C)O)cs1 ZINC000717283251 711594632 /nfs/dbraw/zinc/59/46/32/711594632.db2.gz YOMAADRPAJDOPQ-APPZFPTMSA-N 0 0 246.332 0.121 10 0 BCAERN Cc1nc(C)c(CN(C)[C@@H](C)C(N)=O)[nH]1 ZINC000724791450 711615232 /nfs/dbraw/zinc/61/52/32/711615232.db2.gz ILSNIAGDCQEMTH-ZETCQYMHSA-N 0 0 210.281 0.332 10 0 BCAERN CNc1ncc(C(=O)N[C@H](C)[C@H](C)O)s1 ZINC000308912028 711619038 /nfs/dbraw/zinc/61/90/38/711619038.db2.gz DYTBDVMZQJNESV-RITPCOANSA-N 0 0 229.305 0.684 10 0 BCAERN CNc1ncc(C(=O)N[C@@H](C)[C@@H](C)O)s1 ZINC000308912024 711619132 /nfs/dbraw/zinc/61/91/32/711619132.db2.gz DYTBDVMZQJNESV-NTSWFWBYSA-N 0 0 229.305 0.684 10 0 BCAERN O=C(c1cnsn1)N1CCC[C@H]1CCCO ZINC000052760390 711637107 /nfs/dbraw/zinc/63/71/07/711637107.db2.gz OOOFZCWVQWOYCF-QMMMGPOBSA-N 0 0 241.316 0.915 10 0 BCAERN O=C(/C=C/c1ccccc1)N1CCOC[C@@H]1CO ZINC000168535651 711684466 /nfs/dbraw/zinc/68/44/66/711684466.db2.gz WKUMGACTTBVYPM-YBJDMEARSA-N 0 0 247.294 0.920 10 0 BCAERN O=C(c1ccncc1F)N1CCOC[C@H]1CO ZINC000168497035 711684527 /nfs/dbraw/zinc/68/45/27/711684527.db2.gz CXTORSFKQYCQDW-MRVPVSSYSA-N 0 0 240.234 0.054 10 0 BCAERN O=C([C@H]1Cc2ccccc21)N1CCOC[C@H]1CO ZINC000168511180 711684555 /nfs/dbraw/zinc/68/45/55/711684555.db2.gz XCYRRLGBPWOKDN-YPMHNXCESA-N 0 0 247.294 0.546 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@H]1CCCO[C@@H]1C ZINC000192105214 711707901 /nfs/dbraw/zinc/70/79/01/711707901.db2.gz GWGYHWQNJWEYHX-ZJUUUORDSA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H]1CCC(=O)CN1CC[S@@](C)=O ZINC000725619223 711752329 /nfs/dbraw/zinc/75/23/29/711752329.db2.gz ONBPUSLGKUXMNR-AMIZOPFISA-N 0 0 203.307 0.418 10 0 BCAERN Cc1ccc(NC(=O)[C@H](N)CC(N)=O)c(F)c1 ZINC000037623396 711754156 /nfs/dbraw/zinc/75/41/56/711754156.db2.gz OBCBJJLHADXGRJ-MRVPVSSYSA-N 0 0 239.250 0.275 10 0 BCAERN Cc1ccc(NC(=O)[C@@H](N)CC(N)=O)c(C)c1 ZINC000037623126 711754167 /nfs/dbraw/zinc/75/41/67/711754167.db2.gz UCWXJOMEWBPROG-VIFPVBQESA-N 0 0 235.287 0.445 10 0 BCAERN Cc1noc2ncnc(N[C@@H]3CNOC3)c12 ZINC000722473317 711758755 /nfs/dbraw/zinc/75/87/55/711758755.db2.gz WXSIJHFXUIEVQI-ZCFIWIBFSA-N 0 0 221.220 0.242 10 0 BCAERN FC(F)Oc1ccc(N[C@@H]2CNOC2)nc1 ZINC000722485915 711759449 /nfs/dbraw/zinc/75/94/49/711759449.db2.gz DORKAHHYJVIABL-ZCFIWIBFSA-N 0 0 231.202 0.998 10 0 BCAERN c1nc2c(c(N[C@@H]3CNOC3)n1)CCC2 ZINC000722495421 711759772 /nfs/dbraw/zinc/75/97/72/711759772.db2.gz JAXNTFPYKDZLDG-SSDOTTSWSA-N 0 0 206.249 0.281 10 0 BCAERN c1ccc2nc(N[C@H]3CNOC3)cnc2c1 ZINC000722498256 711759981 /nfs/dbraw/zinc/75/99/81/711759981.db2.gz FTGBOFYRJYSZGS-QMMMGPOBSA-N 0 0 216.244 0.945 10 0 BCAERN FC(F)(F)c1nnc(N[C@H]2CNOC2)s1 ZINC000722498272 711760013 /nfs/dbraw/zinc/76/00/13/711760013.db2.gz FZZJHYFZJXCCNW-VKHMYHEASA-N 0 0 240.210 0.872 10 0 BCAERN C[C@@H](NC(=O)CCc1ccncc1)[C@H](C)O ZINC000346389247 711803157 /nfs/dbraw/zinc/80/31/57/711803157.db2.gz SMSKNCYPYBBIBI-ZJUUUORDSA-N 0 0 222.288 0.900 10 0 BCAERN CS[C@H](CO)[C@@H](C)NC(=O)n1ccnc1 ZINC000228450808 711834844 /nfs/dbraw/zinc/83/48/44/711834844.db2.gz GDXMUIXGCUPWLW-HTQZYQBOSA-N 0 0 229.305 0.553 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229635235 711838733 /nfs/dbraw/zinc/83/87/33/711838733.db2.gz ZTXKGWHJWMYGIF-KWQFWETISA-N 0 0 235.287 0.500 10 0 BCAERN O=C([C@H]1Cc2ccccc2CO1)N1CCOCC1 ZINC000700647038 712001679 /nfs/dbraw/zinc/00/16/79/712001679.db2.gz VQSIDRSSVZJAKG-CYBMUJFWSA-N 0 0 247.294 0.987 10 0 BCAERN COC(=O)CNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700646591 712002098 /nfs/dbraw/zinc/00/20/98/712002098.db2.gz NFFSCQYNMMBMSC-LLVKDONJSA-N 0 0 249.266 0.417 10 0 BCAERN Cc1nc(C(=O)N[C@H]2CCC[C@H](O)C2)no1 ZINC000700625094 712002437 /nfs/dbraw/zinc/00/24/37/712002437.db2.gz RCIAYMGLKFRYQM-YUMQZZPRSA-N 0 0 225.248 0.411 10 0 BCAERN Cc1nc(C(=O)N[C@@H]2CCC[C@@H](O)C2)no1 ZINC000700625088 712002506 /nfs/dbraw/zinc/00/25/06/712002506.db2.gz RCIAYMGLKFRYQM-HTQZYQBOSA-N 0 0 225.248 0.411 10 0 BCAERN Cc1nc(C(=O)N[C@H]2CCC[C@@H](O)C2)no1 ZINC000700625090 712002800 /nfs/dbraw/zinc/00/28/00/712002800.db2.gz RCIAYMGLKFRYQM-JGVFFNPUSA-N 0 0 225.248 0.411 10 0 BCAERN O=C(Nc1nc[nH]n1)[C@H]1Cc2ccccc2CO1 ZINC000700639154 712003575 /nfs/dbraw/zinc/00/35/75/712003575.db2.gz QGGXXQUFMHRBDS-SNVBAGLBSA-N 0 0 244.254 0.885 10 0 BCAERN CC1(O)CN(C(=O)[C@H]2Cc3ccccc3CO2)C1 ZINC000700705025 712003720 /nfs/dbraw/zinc/00/37/20/712003720.db2.gz MBFMGIMSRIOFRY-GFCCVEGCSA-N 0 0 247.294 0.721 10 0 BCAERN C[C@@H](O)CN(C)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700703052 712003881 /nfs/dbraw/zinc/00/38/81/712003881.db2.gz AFTCJKXEMPDRAC-ZWNOBZJWSA-N 0 0 249.310 0.967 10 0 BCAERN Cc1oncc1CN1CCOC[C@H]1CO ZINC000700759430 712004387 /nfs/dbraw/zinc/00/43/87/712004387.db2.gz RWMNNYGJWLOEKW-SNVBAGLBSA-N 0 0 212.249 0.176 10 0 BCAERN Cc1oncc1CN1CCOC[C@@H]1CO ZINC000700759429 712004440 /nfs/dbraw/zinc/00/44/40/712004440.db2.gz RWMNNYGJWLOEKW-JTQLQIEISA-N 0 0 212.249 0.176 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)[C@@H]1CSC(=O)N1 ZINC000705078642 712122434 /nfs/dbraw/zinc/12/24/34/712122434.db2.gz ZABCGZXNECZQGU-PRJMDXOYSA-N 0 0 244.316 0.183 10 0 BCAERN COC(=O)c1cncc(N2CC=CCN2)n1 ZINC000705186198 712125472 /nfs/dbraw/zinc/12/54/72/712125472.db2.gz DXECTJFVFKMJBS-UHFFFAOYSA-N 0 0 220.232 0.144 10 0 BCAERN O=C1CNCCN1Cc1nc([C@@H]2CC23CC3)no1 ZINC000705757780 712135824 /nfs/dbraw/zinc/13/58/24/712135824.db2.gz MDJMYWIHUGMXPO-QMMMGPOBSA-N 0 0 248.286 0.269 10 0 BCAERN CCCc1noc([C@@H](C)N2CCNCC2=O)n1 ZINC000705764341 712137136 /nfs/dbraw/zinc/13/71/36/712137136.db2.gz BFSBBIBNNOSDBS-MRVPVSSYSA-N 0 0 238.291 0.515 10 0 BCAERN CC(C)(F)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706709807 712152734 /nfs/dbraw/zinc/15/27/34/712152734.db2.gz WFVBMGAFKPUHBN-RQJHMYQMSA-N 0 0 205.229 0.001 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccnc1F ZINC000706729049 712153065 /nfs/dbraw/zinc/15/30/65/712153065.db2.gz HTEVYFAWVGNRHN-IUCAKERBSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)OC1CCCC1 ZINC000706759285 712154368 /nfs/dbraw/zinc/15/43/68/712154368.db2.gz QZWMRDVAHNMAFB-ZJUUUORDSA-N 0 0 229.276 0.805 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@]12C[C@@H]1CCCC2 ZINC000706760165 712154448 /nfs/dbraw/zinc/15/44/48/712154448.db2.gz JOGUPOBUGNLLOG-NOHGZBONSA-N 0 0 239.315 0.833 10 0 BCAERN CCCOCCOC(=O)N[C@H]1CCOC[C@H]1O ZINC000706775840 712155395 /nfs/dbraw/zinc/15/53/95/712155395.db2.gz YBHHEPPMLAUEDT-VHSXEESVSA-N 0 0 247.291 0.289 10 0 BCAERN Cc1cc(N[C@H]2CCOC[C@@H]2O)nc(F)n1 ZINC000707037715 712164340 /nfs/dbraw/zinc/16/43/40/712164340.db2.gz RITDRYFYACKWIN-YUMQZZPRSA-N 0 0 227.239 0.486 10 0 BCAERN Nc1nc(Cl)cc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000707073539 712164609 /nfs/dbraw/zinc/16/46/09/712164609.db2.gz KGGLYMBNMSYKFP-WDSKDSINSA-N 0 0 244.682 0.274 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1cc(F)ncn1 ZINC000707068404 712164664 /nfs/dbraw/zinc/16/46/64/712164664.db2.gz WSNMRBPSBYYYJP-NKWVEPMBSA-N 0 0 213.212 0.177 10 0 BCAERN O=C(N[C@H]1C[C@@H](CO)C1)N1CCCCC1 ZINC000707489851 712172456 /nfs/dbraw/zinc/17/24/56/712172456.db2.gz BMLSRLWBTGIUQV-AOOOYVTPSA-N 0 0 212.293 0.953 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CCOC2)C1 ZINC000707882258 712172461 /nfs/dbraw/zinc/17/24/61/712172461.db2.gz TZIWUYBFWSHTLF-GHMZBOCLSA-N 0 0 240.303 0.786 10 0 BCAERN OCc1cnc(N2CC(n3cccn3)C2)cn1 ZINC000707640386 712176508 /nfs/dbraw/zinc/17/65/08/712176508.db2.gz ATYGSBDVBWJINO-UHFFFAOYSA-N 0 0 231.259 0.227 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2CC[N@@H+](C)C2)C1 ZINC000707786620 712178627 /nfs/dbraw/zinc/17/86/27/712178627.db2.gz QGCIZGMNBMEZEL-NEPJUHHUSA-N 0 0 238.331 0.766 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2CC[N@@H+](C)C2)C1 ZINC000707786623 712178689 /nfs/dbraw/zinc/17/86/89/712178689.db2.gz QGCIZGMNBMEZEL-NWDGAFQWSA-N 0 0 238.331 0.766 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2noc(C)n2)C1 ZINC000707821669 712179170 /nfs/dbraw/zinc/17/91/70/712179170.db2.gz SNQDAUQWNMWHJW-VIFPVBQESA-N 0 0 237.259 0.819 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C(F)F ZINC000707854275 712180532 /nfs/dbraw/zinc/18/05/32/712180532.db2.gz NLMMETZLNAYSBP-ZETCQYMHSA-N 0 0 222.235 0.041 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708631350 712195560 /nfs/dbraw/zinc/19/55/60/712195560.db2.gz IWBYUMCNKXATER-WRWGMCAJSA-N 0 0 241.331 0.888 10 0 BCAERN CCN1CC[C@@H](NC(=O)OC(C)C)C1=O ZINC000709087706 712208044 /nfs/dbraw/zinc/20/80/44/712208044.db2.gz UTGRYTXPNJGFLI-MRVPVSSYSA-N 0 0 214.265 0.742 10 0 BCAERN CN(C(=O)N1CCCCC1)[C@@H]1COC[C@H]1O ZINC000709099219 712208821 /nfs/dbraw/zinc/20/88/21/712208821.db2.gz MLFMEQUSTIVZIR-NXEZZACHSA-N 0 0 228.292 0.284 10 0 BCAERN COCCOC(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000709162450 712210983 /nfs/dbraw/zinc/21/09/83/712210983.db2.gz WOIQGLSTQWOSKN-BDAKNGLRSA-N 0 0 217.265 0.330 10 0 BCAERN COc1c(C)cnc(CN[C@@H]2CCNC2=O)c1C ZINC000710388700 712252877 /nfs/dbraw/zinc/25/28/77/712252877.db2.gz OWALJMXSTIBXRU-SNVBAGLBSA-N 0 0 249.314 0.685 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1COCC[C@H]1O ZINC000710871375 712260564 /nfs/dbraw/zinc/26/05/64/712260564.db2.gz XITKSMRXSZJWMS-ZDCRXTMVSA-N 0 0 243.303 0.068 10 0 BCAERN CCCCOC(=O)CN(C)[C@H](C)C(N)=O ZINC000711063580 712277441 /nfs/dbraw/zinc/27/74/41/712277441.db2.gz PIGMUJSSAZMHKW-MRVPVSSYSA-N 0 0 216.281 0.135 10 0 BCAERN C[C@H](C(=O)OC(C)(C)C)N(C)[C@@H](C)C(N)=O ZINC000711100676 712279957 /nfs/dbraw/zinc/27/99/57/712279957.db2.gz BUEJROXRTLUQOZ-JGVFFNPUSA-N 0 0 230.308 0.522 10 0 BCAERN CCC[C@H](C)NC(=O)N(C)[C@@H](C)C(N)=O ZINC000711109925 712281440 /nfs/dbraw/zinc/28/14/40/712281440.db2.gz VRNYOMWKBXSDFN-YUMQZZPRSA-N 0 0 215.297 0.690 10 0 BCAERN C[C@H]1CN(c2nc(N)nc(C3CC3)n2)C[C@H](C)O1 ZINC000380657432 712341528 /nfs/dbraw/zinc/34/15/28/712341528.db2.gz GHIKTFNQWGAAGW-YUMQZZPRSA-N 0 0 249.318 0.945 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCO[C@@H]1CC)C(N)=O ZINC000379232661 712371094 /nfs/dbraw/zinc/37/10/94/712371094.db2.gz PWLZWEFIJYGNMF-DJLDLDEBSA-N 0 0 228.292 0.182 10 0 BCAERN COCC1CC(NC(=O)c2nccnc2N)C1 ZINC000713963386 712474987 /nfs/dbraw/zinc/47/49/87/712474987.db2.gz YVRIFHLUOPWLOJ-UHFFFAOYSA-N 0 0 236.275 0.214 10 0 BCAERN CCCOCC(=O)NC1CC(COC)C1 ZINC000713970192 712475713 /nfs/dbraw/zinc/47/57/13/712475713.db2.gz BSYDBRZZWZRMRD-UHFFFAOYSA-N 0 0 215.293 0.954 10 0 BCAERN COCC1CC(NC(=O)[C@@H](N)C(F)(F)F)C1 ZINC000713983610 712475886 /nfs/dbraw/zinc/47/58/86/712475886.db2.gz PQBZRJVKGQCFRL-KPGICGJXSA-N 0 0 240.225 0.417 10 0 BCAERN COCC1CC(NC(=O)[C@H](N)C(F)(F)F)C1 ZINC000713983609 712475938 /nfs/dbraw/zinc/47/59/38/712475938.db2.gz PQBZRJVKGQCFRL-AHXFUIDQSA-N 0 0 240.225 0.417 10 0 BCAERN COCC1CC(NC(=O)c2cncc(O)c2)C1 ZINC000714013216 712477288 /nfs/dbraw/zinc/47/72/88/712477288.db2.gz XAWZSWACEAWJEW-UHFFFAOYSA-N 0 0 236.271 0.942 10 0 BCAERN O=C1NCCC[C@H]1Nc1nccc2nc[nH]c21 ZINC000714227082 712479820 /nfs/dbraw/zinc/47/98/20/712479820.db2.gz SVBLUYQCYUXQDE-MRVPVSSYSA-N 0 0 231.259 0.648 10 0 BCAERN CC[C@@H](N[C@H](C)c1cn(C)nn1)C(=O)OC ZINC000715874806 712537990 /nfs/dbraw/zinc/53/79/90/712537990.db2.gz FYBOPMUCUJNTQS-HTQZYQBOSA-N 0 0 226.280 0.417 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000716489571 712565642 /nfs/dbraw/zinc/56/56/42/712565642.db2.gz MXEFVSRSTTVNIT-DGORSVRFSA-N 0 0 239.315 0.498 10 0 BCAERN C[C@@H]1CCCN(C(=O)NC2CC(C(N)=O)C2)C1 ZINC000716662219 712569025 /nfs/dbraw/zinc/56/90/25/712569025.db2.gz QDHFRNSAQIBQPL-XNWIYYODSA-N 0 0 239.319 0.692 10 0 BCAERN CCC[C@H](C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716659900 712569027 /nfs/dbraw/zinc/56/90/27/712569027.db2.gz IDRFPAWIFFAXMS-UEJVZZJDSA-N 0 0 227.308 0.738 10 0 BCAERN Cc1cc(C(=O)NC2CC(C(N)=O)C2)ccc1N ZINC000716679977 712569267 /nfs/dbraw/zinc/56/92/67/712569267.db2.gz RYQIFVDNIBBFOB-UHFFFAOYSA-N 0 0 247.298 0.571 10 0 BCAERN C[C@@H](NC1CC(C(N)=O)C1)C(=O)OC(C)(C)C ZINC000716722663 712570886 /nfs/dbraw/zinc/57/08/86/712570886.db2.gz JYWNRKOJYRRXDL-AFPNSQJFSA-N 0 0 242.319 0.570 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccccc2F)C1 ZINC000716730745 712571325 /nfs/dbraw/zinc/57/13/25/712571325.db2.gz HVJZASDGIFZXQT-UHFFFAOYSA-N 0 0 236.246 0.819 10 0 BCAERN Cc1cnc(C)c(NC2CC(C(N)=O)C2)n1 ZINC000716754078 712572613 /nfs/dbraw/zinc/57/26/13/712572613.db2.gz DVNBYSANXDDVIM-UHFFFAOYSA-N 0 0 220.276 0.769 10 0 BCAERN CCOc1cc(NC2CC(C(N)=O)C2)ncn1 ZINC000716783546 712573295 /nfs/dbraw/zinc/57/32/95/712573295.db2.gz VKWPDWKVQOHBHA-UHFFFAOYSA-N 0 0 236.275 0.551 10 0 BCAERN COC(=O)[C@H]1CCCN(C(=O)COC2CC2)C1 ZINC000716922188 712596267 /nfs/dbraw/zinc/59/62/67/712596267.db2.gz CETRQAGMXFXNMW-VIFPVBQESA-N 0 0 241.287 0.577 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC1CC(=O)C1 ZINC000717019561 712604662 /nfs/dbraw/zinc/60/46/62/712604662.db2.gz LOQGAFXPZZTSJH-NXEZZACHSA-N 0 0 211.261 0.649 10 0 BCAERN CCCCCC[C@H](C)NC(=O)[C@H](N)CC(N)=O ZINC000037629845 712639146 /nfs/dbraw/zinc/63/91/46/712639146.db2.gz LEEFUGLBJMHUAZ-VHSXEESVSA-N 0 0 243.351 0.664 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)COC1CC1 ZINC000717684958 712664648 /nfs/dbraw/zinc/66/46/48/712664648.db2.gz RDZGJEBESDNDJB-WCBMZHEXSA-N 0 0 213.277 0.537 10 0 BCAERN Cc1ccc(F)c(NC(=O)[C@H](N)CC(N)=O)c1 ZINC000037623431 712686790 /nfs/dbraw/zinc/68/67/90/712686790.db2.gz AWHSROFLVWFQDX-MRVPVSSYSA-N 0 0 239.250 0.275 10 0 BCAERN CCCc1ccc(NC(=O)[C@@H](N)CC(N)=O)cc1 ZINC000037626160 712693840 /nfs/dbraw/zinc/69/38/40/712693840.db2.gz IYTZEZQGIBCBLB-NSHDSACASA-N 0 0 249.314 0.780 10 0 BCAERN CCOCCS(=O)(=O)Cc1nccn1CC ZINC000195519705 712730590 /nfs/dbraw/zinc/73/05/90/712730590.db2.gz NKRPOZPYESFHSY-UHFFFAOYSA-N 0 0 246.332 0.854 10 0 BCAERN O=C(NC1CC2(CSC2)C1)N1CCOCC1 ZINC000717922264 712733879 /nfs/dbraw/zinc/73/38/79/712733879.db2.gz YHVSOUWFNGGOFU-UHFFFAOYSA-N 0 0 242.344 0.924 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H](O)C[C@H](C)C2)C1 ZINC000718465409 712763840 /nfs/dbraw/zinc/76/38/40/712763840.db2.gz IFPIFWMJJZBFFW-MMWGEVLESA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2CC[C@@H](CCO)C2)C1 ZINC000718567215 712774489 /nfs/dbraw/zinc/77/44/89/712774489.db2.gz DRCONUPBYKHHCB-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)C1 ZINC000718566588 712774630 /nfs/dbraw/zinc/77/46/30/712774630.db2.gz CMOSLUJSSFPYFD-VLEAKVRGSA-N 0 0 227.304 0.831 10 0 BCAERN OC[C@H](O)CSCCc1ccns1 ZINC000719944246 712826750 /nfs/dbraw/zinc/82/67/50/712826750.db2.gz ZMULDFLILNWCHD-ZETCQYMHSA-N 0 0 219.331 0.772 10 0 BCAERN Cc1conc1CN[C@@H]1CCC(=O)N[C@H]1C ZINC000720345137 712832197 /nfs/dbraw/zinc/83/21/97/712832197.db2.gz NKTYIYKVZFVYCN-DTWKUNHWSA-N 0 0 223.276 0.740 10 0 BCAERN CC(C)NC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720538255 712849619 /nfs/dbraw/zinc/84/96/19/712849619.db2.gz CDQOAXSNSSKHML-SSDOTTSWSA-N 0 0 211.269 0.584 10 0 BCAERN CC[C@H](C)NC(=O)N[C@H](C)c1cn(C)nn1 ZINC000720547202 712850506 /nfs/dbraw/zinc/85/05/06/712850506.db2.gz KCLCBRWMAXQCIA-JGVFFNPUSA-N 0 0 225.296 0.974 10 0 BCAERN CCCS(=O)(=O)N[C@H](C)c1cn(C)nn1 ZINC000720562013 712851534 /nfs/dbraw/zinc/85/15/34/712851534.db2.gz MUHZKBMOYBFAAZ-SSDOTTSWSA-N 0 0 232.309 0.206 10 0 BCAERN CCOC(=O)[C@@H](CC)N[C@H](C)c1cn(C)nn1 ZINC000720567606 712852280 /nfs/dbraw/zinc/85/22/80/712852280.db2.gz CJCVCBICBPOVKO-RKDXNWHRSA-N 0 0 240.307 0.807 10 0 BCAERN COC(=O)/C(C)=C/CN[C@@H](C)c1cn(C)nn1 ZINC000720567951 712852347 /nfs/dbraw/zinc/85/23/47/712852347.db2.gz DHPZYJRGOZWOOW-QRJSTWQJSA-N 0 0 238.291 0.585 10 0 BCAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)[C@H]1CCCO1 ZINC000720580889 712854091 /nfs/dbraw/zinc/85/40/91/712854091.db2.gz QXQLRBGKHMGPTL-GARJFASQSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@@H](Nc1ncccn1)c1cn(C)nn1 ZINC000720582436 712854142 /nfs/dbraw/zinc/85/41/42/712854142.db2.gz YBALSFUHYLBUTI-SSDOTTSWSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@H](Nc1ncccn1)c1cn(C)nn1 ZINC000720582437 712854198 /nfs/dbraw/zinc/85/41/98/712854198.db2.gz YBALSFUHYLBUTI-ZETCQYMHSA-N 0 0 204.237 0.778 10 0 BCAERN C[C@@H](NC(=O)c1cncc(O)c1)c1cn(C)nn1 ZINC000720603194 712857592 /nfs/dbraw/zinc/85/75/92/712857592.db2.gz PKHXMDRTVUBGQC-SSDOTTSWSA-N 0 0 247.258 0.407 10 0 BCAERN CC(=O)S[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000003645630 717096998 /nfs/dbraw/zinc/09/69/98/717096998.db2.gz IALPVLUNMRNJBE-QMMMGPOBSA-O 0 0 220.314 0.816 10 0 BCAERN CCOC(=O)c1nn[n-]c1C12CC(C1)C[NH2+]2 ZINC000685953558 538898063 /nfs/dbraw/zinc/89/80/63/538898063.db2.gz LWGKNVLAHAIASU-UHFFFAOYSA-N 0 0 222.248 0.190 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CCO[C@H]1C ZINC000685953634 538898127 /nfs/dbraw/zinc/89/81/27/538898127.db2.gz NSURQBZUTNWRSQ-BQBZGAKWSA-N 0 0 225.248 0.874 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccnnc1 ZINC000685954557 538899387 /nfs/dbraw/zinc/89/93/87/538899387.db2.gz UFHJJYAXSWUHJR-UHFFFAOYSA-N 0 0 205.177 0.048 10 0 BCAERN CCNCC(F)(F)CN(C)CCOC ZINC000685956811 538900571 /nfs/dbraw/zinc/90/05/71/538900571.db2.gz KJGDEEWQCRRNPJ-UHFFFAOYSA-N 0 0 210.268 0.809 10 0 BCAERN FC(F)(CNC1CC1)COC1COC1 ZINC000685955670 538901302 /nfs/dbraw/zinc/90/13/02/538901302.db2.gz NQPPQNPJDQADRU-UHFFFAOYSA-N 0 0 207.220 0.789 10 0 BCAERN C[C@H]1CN(CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956116 538902202 /nfs/dbraw/zinc/90/22/02/538902202.db2.gz MXCALRGSFIPCGH-WDSKDSINSA-N 0 0 209.192 0.019 10 0 BCAERN CO[C@@H]1CC[C@@H]1N(C)CC(F)(F)CN ZINC000685956212 538902269 /nfs/dbraw/zinc/90/22/69/538902269.db2.gz NXFQXWPHTAFDIQ-JGVFFNPUSA-N 0 0 208.252 0.690 10 0 BCAERN CCNCC(F)(F)CN1CC(OC)C1 ZINC000685956345 538902430 /nfs/dbraw/zinc/90/24/30/538902430.db2.gz CIXDQHTXNKWHPH-UHFFFAOYSA-N 0 0 208.252 0.562 10 0 BCAERN CCOC(=O)C(F)(F)COC1COC1 ZINC000685956924 538902888 /nfs/dbraw/zinc/90/28/88/538902888.db2.gz MLAYNYGZTOPXPO-UHFFFAOYSA-N 0 0 210.176 0.600 10 0 BCAERN C[C@@H]1OCC[C@@H]1NCC(F)(F)C(=O)[O-] ZINC000685957062 538903473 /nfs/dbraw/zinc/90/34/73/538903473.db2.gz LHWQVWKLHWVXBT-WDSKDSINSA-N 0 0 209.192 0.473 10 0 BCAERN C[C@H]1OCC[C@H]1NCC(F)(F)C(=O)[O-] ZINC000685957060 538903652 /nfs/dbraw/zinc/90/36/52/538903652.db2.gz LHWQVWKLHWVXBT-PHDIDXHHSA-N 0 0 209.192 0.473 10 0 BCAERN COCC(C)(C)NCC(F)(F)C(=O)[O-] ZINC000685957629 538904725 /nfs/dbraw/zinc/90/47/25/538904725.db2.gz VVCHMMOVSHVKHL-UHFFFAOYSA-N 0 0 211.208 0.721 10 0 BCAERN O=C([O-])C(F)(F)CNCCOCCF ZINC000685957586 538904881 /nfs/dbraw/zinc/90/48/81/538904881.db2.gz BSQBGHGATBEFPV-UHFFFAOYSA-N 0 0 215.171 0.282 10 0 BCAERN CCN(CCOC)CC(F)(F)C(=O)[O-] ZINC000685957705 538905025 /nfs/dbraw/zinc/90/50/25/538905025.db2.gz YMFZEVKONRHMTK-UHFFFAOYSA-N 0 0 211.208 0.675 10 0 BCAERN [NH3+][C@@H](Cc1c[nH]c2ncc(F)cc12)C(=O)[O-] ZINC000685963237 538908033 /nfs/dbraw/zinc/90/80/33/538908033.db2.gz JYTUWNWBIKQTOM-QMMMGPOBSA-N 0 0 223.207 0.656 10 0 BCAERN CC[C@@H]1[NH2+]CC[C@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953261 538897543 /nfs/dbraw/zinc/89/75/43/538897543.db2.gz IMZMHIFVPVOYSQ-RITPCOANSA-N 0 0 210.237 0.358 10 0 BCAERN CCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000082995091 349443367 /nfs/dbraw/zinc/44/33/67/349443367.db2.gz KOZPHYBLRZOUHH-IUCAKERBSA-N 0 0 200.282 0.857 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@H]1C ZINC000035777280 167344788 /nfs/dbraw/zinc/34/47/88/167344788.db2.gz LQBNITNHVHNBRY-BDAKNGLRSA-N 0 0 201.266 0.816 10 0 BCAERN Nc1cn(CC(=O)N2CCCCC2)cn1 ZINC000685964247 538911182 /nfs/dbraw/zinc/91/11/82/538911182.db2.gz WYXIKYHRCCOCJR-UHFFFAOYSA-N 0 0 208.265 0.478 10 0 BCAERN COC(=O)C[C@H]1CN(C2CCOCC2)CCO1 ZINC000152040839 136212380 /nfs/dbraw/zinc/21/23/80/136212380.db2.gz NEQTWOULABPWCW-NSHDSACASA-N 0 0 243.303 0.429 10 0 BCAERN Cc1cc(CC(=O)N2C[C@H](C)O[C@@H](C)C2)[nH]n1 ZINC000132669402 177957017 /nfs/dbraw/zinc/95/70/17/177957017.db2.gz IKDFRYNBGRGEHA-UWVGGRQHSA-N 0 0 237.303 0.896 10 0 BCAERN OC[C@]1(Cc2cccc(F)c2)C[NH2+]CCO1 ZINC000616588371 349491142 /nfs/dbraw/zinc/49/11/42/349491142.db2.gz DDVNJQACZJFAFG-LBPRGKRZSA-N 0 0 225.263 0.719 10 0 BCAERN CC[C@@H](C)NC(=O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000161616276 349476780 /nfs/dbraw/zinc/47/67/80/349476780.db2.gz BPFXCSAJPVUJHJ-GHMZBOCLSA-N 0 0 228.336 0.605 10 0 BCAERN O=C1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@H]1O ZINC000616588601 349499812 /nfs/dbraw/zinc/49/98/12/349499812.db2.gz MEIDXIAKOPACSF-YJFSRANCSA-N 0 0 222.196 0.344 10 0 BCAERN Cc1cc(C[NH2+]Cc2nnn[n-]2)ccc1F ZINC000050545719 178029849 /nfs/dbraw/zinc/02/98/49/178029849.db2.gz MZIQAMDWCHQHFW-UHFFFAOYSA-N 0 0 221.239 0.937 10 0 BCAERN Cc1cc(CN[C@H]2CCC(=O)N[C@@H]2C)no1 ZINC000282542862 178039078 /nfs/dbraw/zinc/03/90/78/178039078.db2.gz ZZBLJBYSBUYBNB-SCZZXKLOSA-N 0 0 223.276 0.740 10 0 BCAERN NS(=O)(=O)N[C@H]1CCC12CCCC2 ZINC000307518846 398174503 /nfs/dbraw/zinc/17/45/03/398174503.db2.gz ZDMBHVWMYMQJGQ-ZETCQYMHSA-N 0 0 204.295 0.502 10 0 BCAERN NS(=O)(=O)N[C@@H]1CCC12CCCC2 ZINC000307518845 398174696 /nfs/dbraw/zinc/17/46/96/398174696.db2.gz ZDMBHVWMYMQJGQ-SSDOTTSWSA-N 0 0 204.295 0.502 10 0 BCAERN CC1(C)CN(Cc2noc(CN)n2)CCCO1 ZINC000379940137 398178146 /nfs/dbraw/zinc/17/81/46/398178146.db2.gz XCQWBONDXPIVCJ-UHFFFAOYSA-N 0 0 240.307 0.529 10 0 BCAERN NS(=O)(=O)Nc1ccc(F)c(F)c1 ZINC000133913515 398179441 /nfs/dbraw/zinc/17/94/41/398179441.db2.gz OCQYXOQYJHXPKF-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN CC(=O)c1ccc(-n2c(N)cc(=O)[nH]c2=O)cc1 ZINC000072417099 398180729 /nfs/dbraw/zinc/18/07/29/398180729.db2.gz ZEFAKRVAOJFKOM-UHFFFAOYSA-N 0 0 245.238 0.311 10 0 BCAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])cc(C)c1N ZINC000215430766 178054285 /nfs/dbraw/zinc/05/42/85/178054285.db2.gz MMXFOJSYRDUIKR-SECBINFHSA-N 0 0 208.261 0.840 10 0 BCAERN Cc1cc(F)cc(NC(=O)[C@@H](N)CC(N)=O)c1 ZINC000091514155 178078377 /nfs/dbraw/zinc/07/83/77/178078377.db2.gz BRIFLBGDHMIEEQ-VIFPVBQESA-N 0 0 239.250 0.275 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1(CO)CCC1 ZINC000649384468 398190838 /nfs/dbraw/zinc/19/08/38/398190838.db2.gz NJWFOJKLUGHUBB-ZJUUUORDSA-N 0 0 227.304 0.690 10 0 BCAERN Cc1cc(N(C)S(C)(=O)=O)ccc1N ZINC000077306498 178100187 /nfs/dbraw/zinc/10/01/87/178100187.db2.gz ZWMANANFZBTARH-UHFFFAOYSA-N 0 0 214.290 0.973 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1ncccc1C ZINC000536961184 398199918 /nfs/dbraw/zinc/19/99/18/398199918.db2.gz VPMXOMIJGIEBIA-SCZZXKLOSA-N 0 0 224.260 0.314 10 0 BCAERN O=C1NC[C@@H](C[NH2+][C@H]2CCSC2)O1 ZINC000306445042 398196532 /nfs/dbraw/zinc/19/65/32/398196532.db2.gz SCSLLIRNKXLBBK-NKWVEPMBSA-N 0 0 202.279 0.190 10 0 BCAERN Cc1cc(N)ccc1CS(N)(=O)=O ZINC000071602801 178105969 /nfs/dbraw/zinc/10/59/69/178105969.db2.gz VFDFYRMVSABDSR-UHFFFAOYSA-N 0 0 200.263 0.366 10 0 BCAERN C[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])N1c1ccn(C)c1 ZINC000536954105 398197916 /nfs/dbraw/zinc/19/79/16/398197916.db2.gz JJBDBLIGNSJKGA-ONGXEEELSA-N 0 0 237.303 0.667 10 0 BCAERN CCc1nc([C@H](N)c2csnn2)no1 ZINC000306485717 398203700 /nfs/dbraw/zinc/20/37/00/398203700.db2.gz HPMWYPPCPDFZLY-ZCFIWIBFSA-N 0 0 211.250 0.532 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CNC(=O)C2)ccc1O ZINC000123548816 178145519 /nfs/dbraw/zinc/14/55/19/178145519.db2.gz ZHZSGIJVPLDKIH-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CNC(=O)C2)ccc1O ZINC000123548597 178149216 /nfs/dbraw/zinc/14/92/16/178149216.db2.gz ZHZSGIJVPLDKIH-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN Cc1cc(NCC(=O)N(C)C)nc(Cl)n1 ZINC000052814328 178155256 /nfs/dbraw/zinc/15/52/56/178155256.db2.gz PULSYQVMNAMXRS-UHFFFAOYSA-N 0 0 228.683 0.939 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@H]1CCO[C@H]1C ZINC000343140400 365566720 /nfs/dbraw/zinc/56/67/20/365566720.db2.gz BJBQHBQCVNXNIG-XKNYDFJKSA-N 0 0 228.292 0.640 10 0 BCAERN Cc1cc2ncnn2c(NC[C@H](C)O)c1 ZINC000035047934 178168859 /nfs/dbraw/zinc/16/88/59/178168859.db2.gz COHLKTDXQCWEMR-QMMMGPOBSA-N 0 0 206.249 0.830 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2nc(C)ns2)C1 ZINC000379772370 361737392 /nfs/dbraw/zinc/73/73/92/361737392.db2.gz AYOACWSIFFYRNU-YUMQZZPRSA-N 0 0 229.305 0.433 10 0 BCAERN Cc1noc(CNc2cc(C)nc3ncnn32)n1 ZINC000038035107 178177530 /nfs/dbraw/zinc/17/75/30/178177530.db2.gz HUQBMJISKJEJEG-UHFFFAOYSA-N 0 0 245.246 0.736 10 0 BCAERN Cc1cc(N[C@H]2CCC[C@H]2C(N)=O)ncn1 ZINC000301662346 178188877 /nfs/dbraw/zinc/18/88/77/178188877.db2.gz NCGPPECKVSADNI-BDAKNGLRSA-N 0 0 220.276 0.851 10 0 BCAERN CCOC(=O)C(O)=CC(=O)c1cnc(C)cn1 ZINC000139337276 361757221 /nfs/dbraw/zinc/75/72/21/361757221.db2.gz GQGCNOKXHMWGOO-UHFFFAOYSA-N 0 0 236.227 0.490 10 0 BCAERN Cc1ncsc1CN1CCC(=O)C1=O ZINC000070837063 361781097 /nfs/dbraw/zinc/78/10/97/361781097.db2.gz FSUQOZVYCUYXHP-UHFFFAOYSA-N 0 0 210.258 0.753 10 0 BCAERN CNC(=O)[C@]1(C)CC[N@@H+](/C=C\C(=O)[O-])C1 ZINC000379800583 361779890 /nfs/dbraw/zinc/77/98/90/361779890.db2.gz OAYFBOYFCZPUDS-TZGMSPROSA-N 0 0 212.249 0.043 10 0 BCAERN Cc1cc([C@@H]([NH3+])c2nnn[n-]2)c(C)s1 ZINC000049688093 178237007 /nfs/dbraw/zinc/23/70/07/178237007.db2.gz PJVFLJNTIYMNBR-SSDOTTSWSA-N 0 0 209.278 0.926 10 0 BCAERN Cc1cc([C@@H]2CS(=O)(=O)CCN2)c(C)o1 ZINC000068576096 178243095 /nfs/dbraw/zinc/24/30/95/178243095.db2.gz SWRJVJKQNMHTKN-JTQLQIEISA-N 0 0 229.301 0.956 10 0 BCAERN Cc1cc([C@H]2NCCNC2=O)ccc1F ZINC000041217147 178269047 /nfs/dbraw/zinc/26/90/47/178269047.db2.gz FQNFLOSQWWELDP-SNVBAGLBSA-N 0 0 208.236 0.895 10 0 BCAERN Cc1cc2c(s1)S(=O)(=O)N(C)C2=O ZINC000002511566 178293270 /nfs/dbraw/zinc/29/32/70/178293270.db2.gz BBHBXCFWLSTOIF-UHFFFAOYSA-N 0 0 217.271 0.831 10 0 BCAERN CCC(CC)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055164942 168367151 /nfs/dbraw/zinc/36/71/51/168367151.db2.gz VAONLKIDJDHNER-UHFFFAOYSA-N 0 0 211.269 0.648 10 0 BCAERN Cc1ccc(C2N=NC(=S)N2N)cn1 ZINC000034972172 178341457 /nfs/dbraw/zinc/34/14/57/178341457.db2.gz DXHATHXEBVDZDC-UHFFFAOYSA-N 0 0 207.262 0.651 10 0 BCAERN Cc1ccc(-n2c(=O)n3n(c2=O)CCCC3)cc1 ZINC000006071171 178345247 /nfs/dbraw/zinc/34/52/47/178345247.db2.gz SPLHXNJOFQZHDJ-UHFFFAOYSA-N 0 0 245.282 0.903 10 0 BCAERN Cc1ccc(-n2cnc3c2nc(N)[nH]c3=O)cc1 ZINC000082306409 178347124 /nfs/dbraw/zinc/34/71/24/178347124.db2.gz VEPWSVYJQDZEGD-UHFFFAOYSA-N 0 0 241.254 0.999 10 0 BCAERN Cc1ccc(/C=c2/sc3n(c2=O)CCN=3)o1 ZINC000005372426 178359084 /nfs/dbraw/zinc/35/90/84/178359084.db2.gz FROLPJZRMPYCMC-RMKNXTFCSA-N 0 0 234.280 0.273 10 0 BCAERN CN(Cc1cnns1)CC(F)(F)CN ZINC000400283235 538948624 /nfs/dbraw/zinc/94/86/24/538948624.db2.gz FLXMPPXFUXVKLQ-UHFFFAOYSA-N 0 0 222.264 0.564 10 0 BCAERN Cc1ccc(=O)n(CCCC(N)=S)n1 ZINC000028093302 178361475 /nfs/dbraw/zinc/36/14/75/178361475.db2.gz BRKXTKQWZOOJSP-UHFFFAOYSA-N 0 0 211.290 0.618 10 0 BCAERN Cc1ccc(=O)n(C[C@H](O)C(C)(C)C)n1 ZINC000061810928 178361549 /nfs/dbraw/zinc/36/15/49/178361549.db2.gz MRILUINLVVAWDH-VIFPVBQESA-N 0 0 210.277 0.959 10 0 BCAERN c1nc2c([nH]1)[C@H](c1cncnc1)NCC2 ZINC000400460041 538949230 /nfs/dbraw/zinc/94/92/30/538949230.db2.gz NWZHNFLJKFWGRF-VIFPVBQESA-N 0 0 201.233 0.435 10 0 BCAERN CCc1nc2[nH]c(=O)c(CC)c(O)n2n1 ZINC000229926204 538949300 /nfs/dbraw/zinc/94/93/00/538949300.db2.gz LRJAVFLIJXFQJF-YFKPBYRVSA-N 0 0 208.221 0.459 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCCCF)C(C)C ZINC000178445842 538952617 /nfs/dbraw/zinc/95/26/17/538952617.db2.gz WPZNTWNKJSSXAG-MRVPVSSYSA-N 0 0 233.287 0.416 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@@H](CO)C2)o1 ZINC000088093274 178394347 /nfs/dbraw/zinc/39/43/47/178394347.db2.gz IANUCFJDLUGZHH-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN CS(=O)(=O)N[C@H]1CCCC[C@@H]1CO ZINC000178917793 538954000 /nfs/dbraw/zinc/95/40/00/538954000.db2.gz POMOKOJEIPKXMD-SFYZADRCSA-N 0 0 207.295 0.087 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)CO)cc1N ZINC000035599179 178420181 /nfs/dbraw/zinc/42/01/81/178420181.db2.gz DLBHATCBBXMRGA-QMMMGPOBSA-N 0 0 208.261 0.688 10 0 BCAERN CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O ZINC000036427842 262850879 /nfs/dbraw/zinc/85/08/79/262850879.db2.gz USJPOQZSSSUIIO-SFYZADRCSA-N 0 0 247.291 0.824 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@@H]1CCOC1 ZINC000070881991 361833917 /nfs/dbraw/zinc/83/39/17/361833917.db2.gz NFRHJNCCJOYNGF-YFKPBYRVSA-N 0 0 200.267 0.559 10 0 BCAERN COCCn1ccc(=O)nc1SC ZINC000143904008 342682823 /nfs/dbraw/zinc/68/28/23/342682823.db2.gz GUIPCAXUBIZMBU-UHFFFAOYSA-N 0 0 200.263 0.612 10 0 BCAERN C[C@H]1C(=O)NCCCN1Cc1ccco1 ZINC000189096155 346857348 /nfs/dbraw/zinc/85/73/48/346857348.db2.gz PBTUIYZZQNDFEZ-VIFPVBQESA-N 0 0 208.261 0.990 10 0 BCAERN Nc1n[nH]c(=S)n1[C@H]1CCCOC1 ZINC000070882266 361850229 /nfs/dbraw/zinc/85/02/29/361850229.db2.gz VKRBRFISDKXZSF-YFKPBYRVSA-N 0 0 200.267 0.874 10 0 BCAERN CCC(CC)NC(=O)[C@@H](C)[NH2+][C@H](C)C(=O)NC ZINC000042563017 168381232 /nfs/dbraw/zinc/38/12/32/168381232.db2.gz ZZLTYLXDLMQLHE-RKDXNWHRSA-N 0 0 243.351 0.404 10 0 BCAERN C/C(=C/Cl)CN1CC(=O)NCC1=O ZINC000379299554 342700551 /nfs/dbraw/zinc/70/05/51/342700551.db2.gz DLAIMILUTOMAAU-KXFIGUGUSA-N 0 0 202.641 0.087 10 0 BCAERN O=C1COC[C@H](CO)N1Cc1ccccc1 ZINC000107264127 398276601 /nfs/dbraw/zinc/27/66/01/398276601.db2.gz CWCBGMHUHRXTCV-NSHDSACASA-N 0 0 221.256 0.406 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2C[C@@H]2C)c(=O)[nH]1 ZINC000171049343 178428340 /nfs/dbraw/zinc/42/83/40/178428340.db2.gz SDNKCTPBTWLCNG-IMTBSYHQSA-N 0 0 206.245 0.822 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)N[C@@H](C)C(=O)OC ZINC000049360540 168383124 /nfs/dbraw/zinc/38/31/24/168383124.db2.gz CVJBDMANSSMESL-IUCAKERBSA-N 0 0 244.335 0.831 10 0 BCAERN Nc1ccc2c(cccc2S(N)(=O)=O)c1N ZINC000002583536 342725868 /nfs/dbraw/zinc/72/58/68/342725868.db2.gz BTEJYYHSAQZSCX-UHFFFAOYSA-N 0 0 237.284 0.652 10 0 in-vitro BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)cn1 ZINC000282201688 178432066 /nfs/dbraw/zinc/43/20/66/178432066.db2.gz SQJPZDQUIKQARB-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN CCOC(=O)C(CC(OC)OC)C(=O)OCC ZINC000144941512 342756494 /nfs/dbraw/zinc/75/64/94/342756494.db2.gz CYGNPDKWUHFAIQ-UHFFFAOYSA-N 0 0 248.275 0.738 10 0 BCAERN CCOC(=O)C(OCF)C(=O)OCC ZINC000145780957 342763335 /nfs/dbraw/zinc/76/33/35/342763335.db2.gz YBSFJVDFFDPHMT-UHFFFAOYSA-N 0 0 208.185 0.425 10 0 BCAERN COC(=O)[C@@H](C)c1ccc(COCCO)nc1 ZINC000146123991 342765977 /nfs/dbraw/zinc/76/59/77/342765977.db2.gz BSLDHMHZHVPFRS-VIFPVBQESA-N 0 0 239.271 0.867 10 0 BCAERN Cc1cc(=O)[nH]c(NC[C@@H]2CCCO2)n1 ZINC000005625834 342767450 /nfs/dbraw/zinc/76/74/50/342767450.db2.gz UOXPHSWIKVDGEI-QMMMGPOBSA-N 0 0 209.249 0.669 10 0 BCAERN N#Cc1cc(Cl)c(C2(O)COC2)cn1 ZINC000146385563 342769019 /nfs/dbraw/zinc/76/90/19/342769019.db2.gz XKOGDTPSXRCIRC-UHFFFAOYSA-N 0 0 210.620 0.824 10 0 BCAERN O=C([O-])C[NH+]1CCN(CCC(F)(F)F)CC1 ZINC000070914528 361881227 /nfs/dbraw/zinc/88/12/27/361881227.db2.gz QMFUPKQGDFSOOM-UHFFFAOYSA-N 0 0 240.225 0.641 10 0 BCAERN CCS(=O)(=O)c1ncc2cnccn21 ZINC000006143664 342774345 /nfs/dbraw/zinc/77/43/45/342774345.db2.gz CXELEQCYIPEHLI-UHFFFAOYSA-N 0 0 211.246 0.523 10 0 BCAERN [O-][n+]1onc2cc(F)c(N3CCOCC3)cc21 ZINC000006219752 342775354 /nfs/dbraw/zinc/77/53/54/342775354.db2.gz QXCCUFWFSSNZDA-UHFFFAOYSA-N 0 0 239.206 0.437 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@H]1CCCCNC1=O ZINC000043067750 342751182 /nfs/dbraw/zinc/75/11/82/342751182.db2.gz JLECXWCMLZHTDD-ZJUUUORDSA-N 0 0 241.335 0.999 10 0 BCAERN O=c1cc2nc(-c3ccccc3)[nH]cc-2c(=O)[nH]1 ZINC000147766877 342779806 /nfs/dbraw/zinc/77/98/06/342779806.db2.gz MZTKKWYWHHBWSP-UHFFFAOYSA-N 0 0 239.234 0.956 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@H]1CCCN(C)C1 ZINC000240530448 361896424 /nfs/dbraw/zinc/89/64/24/361896424.db2.gz ZFCYZMINBKRUHM-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN CCOC(=O)[C@@](O)(Cc1ccccc1)C(N)=O ZINC000148076669 342787238 /nfs/dbraw/zinc/78/72/38/342787238.db2.gz WHEABNMFAIMLEQ-GFCCVEGCSA-N 0 0 237.255 0.009 10 0 BCAERN OC1CCN(c2[nH]nc3cnccc32)CC1 ZINC000148569182 342791865 /nfs/dbraw/zinc/79/18/65/342791865.db2.gz AEZQCZRMOQHAMJ-UHFFFAOYSA-N 0 0 218.260 0.919 10 0 BCAERN OC[C@@H](O)Cc1cnc(Cl)c(F)c1 ZINC000149087283 342792786 /nfs/dbraw/zinc/79/27/86/342792786.db2.gz LIABJMUVLIHSDD-LURJTMIESA-N 0 0 205.616 0.770 10 0 BCAERN C[S@@](=O)CS(=O)(=O)c1ccccc1 ZINC000149351814 342793027 /nfs/dbraw/zinc/79/30/27/342793027.db2.gz JBWWJRKTROMQHF-LBPRGKRZSA-N 0 0 218.299 0.796 10 0 BCAERN CN1CCO[C@H](C[NH3+])[C@@H]1c1cscn1 ZINC000126871486 342793955 /nfs/dbraw/zinc/79/39/55/342793955.db2.gz RNAZFNGUTDWJHG-BDAKNGLRSA-N 0 0 213.306 0.474 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])[C@H](C(=O)[O-])C1 ZINC000039941293 538970547 /nfs/dbraw/zinc/97/05/47/538970547.db2.gz GRWVAUGJTCEIBI-HTQZYQBOSA-N 0 0 244.291 0.655 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)NC1(C(=O)[O-])CCCC1 ZINC000040481321 538971835 /nfs/dbraw/zinc/97/18/35/538971835.db2.gz NRQXIYAEBZMTNP-MRVPVSSYSA-N 0 0 228.292 0.627 10 0 BCAERN CCC(CC)Nc1nn(C)c(=O)n(C)c1=O ZINC000035179270 168394961 /nfs/dbraw/zinc/39/49/61/168394961.db2.gz JKEYIDSSNFXLFZ-UHFFFAOYSA-N 0 0 226.280 0.080 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000385519416 342815159 /nfs/dbraw/zinc/81/51/59/342815159.db2.gz AWQXYXSAHWOAGU-UVOCVTCTSA-N 0 0 225.288 0.251 10 0 BCAERN [NH3+][C@H]1CCN(c2cnccc2C(=O)[O-])C1 ZINC000157685453 342816818 /nfs/dbraw/zinc/81/68/18/342816818.db2.gz SBXNHSBPIWRCSO-ZETCQYMHSA-N 0 0 207.233 0.317 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ccncc1Cl ZINC000624679542 342818280 /nfs/dbraw/zinc/81/82/80/342818280.db2.gz ACTGNBUDFNOFOS-ZJUUUORDSA-N 0 0 228.679 0.719 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ccc(F)cn1 ZINC000624688277 342818398 /nfs/dbraw/zinc/81/83/98/342818398.db2.gz YMYXSRZNHNDLEP-BDAKNGLRSA-N 0 0 212.224 0.782 10 0 BCAERN CCc1cc(N[C@@H]2CCOC[C@@H]2O)ncn1 ZINC000624688928 342820462 /nfs/dbraw/zinc/82/04/62/342820462.db2.gz XLZMVJOQOISTQY-ZJUUUORDSA-N 0 0 223.276 0.601 10 0 BCAERN CN(C[C@@H]1CCCO1)CC(F)(F)CN ZINC000379629832 538979372 /nfs/dbraw/zinc/97/93/72/538979372.db2.gz MJWRXDRKAJSVBL-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN Nc1nnc(CC2CCSCC2)n1N ZINC000157587592 342805626 /nfs/dbraw/zinc/80/56/26/342805626.db2.gz ZJANKXIVVOLWEU-UHFFFAOYSA-N 0 0 213.310 0.260 10 0 BCAERN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@@H](CCO)C1 ZINC000385558516 342828418 /nfs/dbraw/zinc/82/84/18/342828418.db2.gz ONNBCQRGCDYERV-UKKRHICBSA-N 0 0 225.288 0.110 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N1CCOCC1 ZINC000190278286 538988697 /nfs/dbraw/zinc/98/86/97/538988697.db2.gz CAHAJCHBFRTNDC-NXEZZACHSA-N 0 0 213.277 0.660 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NCC(=O)N(C)C ZINC000191245786 538991715 /nfs/dbraw/zinc/99/17/15/538991715.db2.gz KVRIMYSOXCZQQS-IUCAKERBSA-N 0 0 228.292 0.006 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCCC[C@H]1CO ZINC000379916533 538981486 /nfs/dbraw/zinc/98/14/86/538981486.db2.gz OMQBCUHFNACRQQ-WDEREUQCSA-N 0 0 237.303 0.550 10 0 BCAERN O=S1(=O)CC(NCc2ccc(O)c(F)c2)C1 ZINC000379908630 538981687 /nfs/dbraw/zinc/98/16/87/538981687.db2.gz LIBKZUHPHQIZGC-UHFFFAOYSA-N 0 0 245.275 0.418 10 0 BCAERN O=S1(=O)CC(NCc2ccc(F)c(F)c2)C1 ZINC000379926813 538981952 /nfs/dbraw/zinc/98/19/52/538981952.db2.gz SOAPIAMPYNMUQK-UHFFFAOYSA-N 0 0 247.266 0.851 10 0 BCAERN Cc1nccnc1N[C@@H]1CCC[C@H](O)C1 ZINC000380008843 538983628 /nfs/dbraw/zinc/98/36/28/538983628.db2.gz QQLBYALMJLUVOQ-ZJUUUORDSA-N 0 0 207.277 0.922 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@H](C)C(C)C)C1 ZINC000189719880 538985053 /nfs/dbraw/zinc/98/50/53/538985053.db2.gz YVLQPYWYFQGIHO-MRVPVSSYSA-N 0 0 227.308 0.561 10 0 BCAERN Nc1nc(Cl)cc(NC[C@@H](O)C(F)F)n1 ZINC000226572453 342837268 /nfs/dbraw/zinc/83/72/68/342837268.db2.gz CBKOLSHCQFAZFE-GSVOUGTGSA-N 0 0 238.625 0.750 10 0 BCAERN COc1ccccc1C[C@@H](C)S(N)(=O)=O ZINC000050350732 539010429 /nfs/dbraw/zinc/01/04/29/539010429.db2.gz FJGFOOICDSNDNJ-MRVPVSSYSA-N 0 0 229.301 0.915 10 0 BCAERN COc1ccc(CS(N)(=O)=O)cc1OC ZINC000050349996 539010771 /nfs/dbraw/zinc/01/07/71/539010771.db2.gz MTULKJRUAZGZGN-UHFFFAOYSA-N 0 0 231.273 0.492 10 0 BCAERN Cc1cn2c(CS(N)(=O)=O)c(C)nc2s1 ZINC000050350663 539010884 /nfs/dbraw/zinc/01/08/84/539010884.db2.gz YOSMBMAUVPZJMT-UHFFFAOYSA-N 0 0 245.329 0.801 10 0 BCAERN COc1cc(CS(N)(=O)=O)cc(OC)c1 ZINC000050350420 539010892 /nfs/dbraw/zinc/01/08/92/539010892.db2.gz NCCFMVBFFMSBDT-UHFFFAOYSA-N 0 0 231.273 0.492 10 0 BCAERN CCc1ncc(CS(N)(=O)=O)s1 ZINC000050349852 539010900 /nfs/dbraw/zinc/01/09/00/539010900.db2.gz WQKQYTKTDRIIOX-UHFFFAOYSA-N 0 0 206.292 0.494 10 0 BCAERN CCOc1cc(CS(N)(=O)=O)ccc1OC ZINC000050350621 539010952 /nfs/dbraw/zinc/01/09/52/539010952.db2.gz PYCCYXVVKJQYDI-UHFFFAOYSA-N 0 0 245.300 0.882 10 0 BCAERN COc1ccc(CS(N)(=O)=O)cc1C ZINC000050349615 539011047 /nfs/dbraw/zinc/01/10/47/539011047.db2.gz ALSAFLFAWIHQCY-UHFFFAOYSA-N 0 0 215.274 0.792 10 0 BCAERN O=C1C(=O)N(CCO)c2c1cccc2Cl ZINC000042111285 361949345 /nfs/dbraw/zinc/94/93/45/361949345.db2.gz ABWHFDMGXNXHTK-UHFFFAOYSA-N 0 0 225.631 0.862 10 0 BCAERN c1cn2c(n1)CC[C@H](NCc1cocn1)C2 ZINC000390233653 539020310 /nfs/dbraw/zinc/02/03/10/539020310.db2.gz FDOXYXMAIPRCDV-VIFPVBQESA-N 0 0 218.260 0.976 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](C2CCOCC2)C1 ZINC000107471269 539022642 /nfs/dbraw/zinc/02/26/42/539022642.db2.gz DCHOSLZFMHHUFB-VHSXEESVSA-N 0 0 213.277 0.723 10 0 BCAERN Nc1cccn(Cc2cnccn2)c1=O ZINC000710487301 539027971 /nfs/dbraw/zinc/02/79/71/539027971.db2.gz QLJFDEHHSCMVLQ-UHFFFAOYSA-N 0 0 202.217 0.269 10 0 BCAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])n1cc(C2CC2)cn1 ZINC000710816494 539028302 /nfs/dbraw/zinc/02/83/02/539028302.db2.gz JSCQZDKJTUUUBJ-RCOVLWMOSA-N 0 0 209.249 0.733 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@@H]1CSCN1 ZINC000069762058 342839470 /nfs/dbraw/zinc/83/94/70/342839470.db2.gz RBBSYXONZLKKGY-SFYZADRCSA-N 0 0 232.374 0.613 10 0 BCAERN Cc1nn(C)c(N(C)C)c1CNCCF ZINC000389854464 539017958 /nfs/dbraw/zinc/01/79/58/539017958.db2.gz AGETXQIZYYBDQU-UHFFFAOYSA-N 0 0 214.288 0.854 10 0 BCAERN CC1C[C@@H]2C(=O)N(C[C@@H]3CO3)C(=O)[C@H]2C1 ZINC000229909108 342854599 /nfs/dbraw/zinc/85/45/99/342854599.db2.gz CMIVIORIIAWGJS-VGMNWLOBSA-N 0 0 209.245 0.416 10 0 BCAERN C[C@@H]1C[N@@H+]([C@@H](C(=O)[O-])C2CC2)CCC1=O ZINC000229905295 342854619 /nfs/dbraw/zinc/85/46/19/342854619.db2.gz BDSRUJVQCGKRDQ-GMSGAONNSA-N 0 0 211.261 0.761 10 0 BCAERN CS(=O)(=O)CC[C@@H]1CSCC1=O ZINC000134558043 342865777 /nfs/dbraw/zinc/86/57/77/342865777.db2.gz RPOUVHXIZNIHME-ZCFIWIBFSA-N 0 0 208.304 0.353 10 0 BCAERN COC(=O)/C=C\N1CCC[C@](C)(O)CC1 ZINC000308768063 342870057 /nfs/dbraw/zinc/87/00/57/342870057.db2.gz APSWLWGOABHGJH-OHYQPGSNSA-N 0 0 213.277 0.910 10 0 BCAERN C[C@H]1OCC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000134593393 342871446 /nfs/dbraw/zinc/87/14/46/342871446.db2.gz YBMAUOQWSDBVJX-UHNVWZDZSA-N 0 0 201.251 0.210 10 0 BCAERN C[C@@H]1OCC[C@H]1N1C(=S)N=NC1N ZINC000134596068 342872756 /nfs/dbraw/zinc/87/27/56/342872756.db2.gz HQCQHZVXQLKQHP-CRCLSJGQSA-N 0 0 200.267 0.499 10 0 BCAERN Cn1ncnc1Cn1ccnc(Cl)c1=O ZINC000165099658 342874738 /nfs/dbraw/zinc/87/47/38/342874738.db2.gz LJXIOBKLQITIEG-UHFFFAOYSA-N 0 0 225.639 0.074 10 0 BCAERN O=C(CN1CCCOCC1)c1ccc[nH]1 ZINC000059950919 342876863 /nfs/dbraw/zinc/87/68/63/342876863.db2.gz YTBIOVQJUNBISO-UHFFFAOYSA-N 0 0 208.261 0.920 10 0 BCAERN CN(Cc1csc(N)n1)[C@H]1CCOC1 ZINC000134700768 342877805 /nfs/dbraw/zinc/87/78/05/342877805.db2.gz ZKMTXMUWOUSPKD-QMMMGPOBSA-N 0 0 213.306 0.946 10 0 BCAERN COC(=O)c1cncc(O)c1C(=O)OC ZINC000034514132 346869735 /nfs/dbraw/zinc/86/97/35/346869735.db2.gz KIURMFAVIJKWTQ-UHFFFAOYSA-N 0 0 211.173 0.360 10 0 BCAERN CCNc1snc(N)c1S(C)(=O)=O ZINC000233696296 342878221 /nfs/dbraw/zinc/87/82/21/342878221.db2.gz UCEZDIGWSVSFSJ-UHFFFAOYSA-N 0 0 221.307 0.561 10 0 BCAERN COc1ccc([C@H](CO)NO)c(OC)c1 ZINC000308955941 342878304 /nfs/dbraw/zinc/87/83/04/342878304.db2.gz IOZRUZYVBVOAIU-VIFPVBQESA-N 0 0 213.233 0.716 10 0 BCAERN C[C@H]1C[C@@]2(CCO1)[NH2+][C@@H](C(=O)[O-])CS2 ZINC000226595177 342899282 /nfs/dbraw/zinc/89/92/82/342899282.db2.gz CPBVJURWEIWICM-OOZYFLPDSA-N 0 0 217.290 0.671 10 0 BCAERN CN(C)c1nc(=NN)c2c([nH]1)CSC2 ZINC000134751164 342881739 /nfs/dbraw/zinc/88/17/39/342881739.db2.gz BIYWUYQWHPUGJH-UHFFFAOYSA-N 0 0 211.294 0.575 10 0 BCAERN O=C1CN(c2nc(Cl)cs2)CC(=O)N1 ZINC000165207607 342882405 /nfs/dbraw/zinc/88/24/05/342882405.db2.gz HZPPMOGCGORXLM-UHFFFAOYSA-N 0 0 231.664 0.259 10 0 BCAERN CCc1noc([C@H]2CSC[C@H]2O)n1 ZINC000134770643 342884028 /nfs/dbraw/zinc/88/40/28/342884028.db2.gz RHJFBCDBIFCAQX-NTSWFWBYSA-N 0 0 200.263 0.823 10 0 BCAERN COC(=O)c1nc(SC)c(N)nc1N ZINC000060057274 342888415 /nfs/dbraw/zinc/88/84/15/342888415.db2.gz SJEZNDKFFHKGGG-UHFFFAOYSA-N 0 0 214.250 0.150 10 0 BCAERN Nc1nc(N)c2cc(Br)cnc2n1 ZINC000015042884 342891080 /nfs/dbraw/zinc/89/10/80/342891080.db2.gz KCUKOBPJXGXIKX-UHFFFAOYSA-N 0 0 240.064 0.952 10 0 BCAERN Nc1ccc2nnc(CN3CCOCC3)n2c1 ZINC000036275854 342902019 /nfs/dbraw/zinc/90/20/19/342902019.db2.gz TWHMPMVIOXNUHH-UHFFFAOYSA-N 0 0 233.275 0.144 10 0 BCAERN O=c1[nH]c(=O)n(Cc2cncs2)cc1Cl ZINC000165345976 342920145 /nfs/dbraw/zinc/92/01/45/342920145.db2.gz JFDIWIMHYKOFBX-UHFFFAOYSA-N 0 0 243.675 0.695 10 0 BCAERN CCOC(=O)C(F)(F)Sc1nnnn1C ZINC000575433968 398327915 /nfs/dbraw/zinc/32/79/15/398327915.db2.gz AONPCTHYJWFJPP-UHFFFAOYSA-N 0 0 238.219 0.458 10 0 BCAERN C[C@@H](CC(=O)[O-])[NH+]1CCN(CC(F)F)CC1 ZINC000575441626 398328335 /nfs/dbraw/zinc/32/83/35/398328335.db2.gz MNBNBAORVSBKPU-QMMMGPOBSA-N 0 0 236.262 0.732 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(CC(=O)c2cccn2C)C1 ZINC000334879182 398339450 /nfs/dbraw/zinc/33/94/50/398339450.db2.gz AHEPIEJYPSQFSU-GHMZBOCLSA-N 0 0 236.315 0.911 10 0 BCAERN COC(=O)Cc1cnc(Br)cn1 ZINC000259613202 398333104 /nfs/dbraw/zinc/33/31/04/398333104.db2.gz GUQFZEGJAINFNR-UHFFFAOYSA-N 0 0 231.049 0.955 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)[C@@H](O)C2)n1C ZINC000351817066 136255062 /nfs/dbraw/zinc/25/50/62/136255062.db2.gz UFJIOZARYBSJDD-BDAKNGLRSA-N 0 0 224.308 0.190 10 0 BCAERN CCOCCC(=O)N1CC[C@@H](CCO)C1 ZINC000162398757 349690104 /nfs/dbraw/zinc/69/01/04/349690104.db2.gz STVVHHOBPDYFTN-JTQLQIEISA-N 0 0 215.293 0.644 10 0 BCAERN O=C(C[C@@H]1CCCO1)N1CC[C@@H](CCO)C1 ZINC000162406517 349694327 /nfs/dbraw/zinc/69/43/27/349694327.db2.gz JIUFGQHLUITFTO-QWRGUYRKSA-N 0 0 227.304 0.786 10 0 BCAERN Cc1cc(=O)c2cccc(F)c2n1CC(N)=O ZINC000040174659 342959414 /nfs/dbraw/zinc/95/94/14/342959414.db2.gz GOYBMBMMFJMAJE-UHFFFAOYSA-N 0 0 234.230 0.934 10 0 BCAERN NS(=O)(=O)Cc1nc2c(s1)CCCC2=O ZINC000127194985 344020090 /nfs/dbraw/zinc/02/00/90/344020090.db2.gz YYKLCDNQWZNROM-UHFFFAOYSA-N 0 0 246.313 0.451 10 0 BCAERN CCc1nnc(CN[C@@H]2C[C@H](O)C2(C)C)n1C ZINC000516935447 259336820 /nfs/dbraw/zinc/33/68/20/259336820.db2.gz YWNIHQBAHMPGJR-BDAKNGLRSA-N 0 0 238.335 0.627 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1[NH2+]CCCC1(C)C ZINC000235152578 342987975 /nfs/dbraw/zinc/98/79/75/342987975.db2.gz QEEPXAHHSHYADQ-RKDXNWHRSA-N 0 0 242.319 0.696 10 0 BCAERN COC(=O)C12C3C4C1C1C2C3C41OC(C)=O ZINC000022115289 343040449 /nfs/dbraw/zinc/04/04/49/343040449.db2.gz ZFGKBVQZBNRNDD-UHFFFAOYSA-N 0 0 220.224 0.213 10 0 BCAERN COC(=O)c1cc(OC)nc(N2CCCC2)n1 ZINC000260817918 349773666 /nfs/dbraw/zinc/77/36/66/349773666.db2.gz SGQBVXPDXAIGSG-UHFFFAOYSA-N 0 0 237.259 0.872 10 0 BCAERN Cn1cc(C(=O)[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000043299547 343041097 /nfs/dbraw/zinc/04/10/97/343041097.db2.gz ILYAGRQDKDZEIV-SSDOTTSWSA-N 0 0 228.273 0.038 10 0 BCAERN COC(=O)N1CCCC[C@@H]1S(C)(=O)=O ZINC000616613346 349777243 /nfs/dbraw/zinc/77/72/43/349777243.db2.gz WUDSHIYLAOLBGM-ZETCQYMHSA-N 0 0 221.278 0.609 10 0 BCAERN Cc1c(N)n[nH]c1[C@@H](C)S(C)(=O)=O ZINC000167745060 346922830 /nfs/dbraw/zinc/92/28/30/346922830.db2.gz YDIDGVHKYVDQEC-RXMQYKEDSA-N 0 0 203.267 0.406 10 0 BCAERN CC(C)n1cc(-n2ccc(=O)c(CO)n2)cn1 ZINC000118492002 343046829 /nfs/dbraw/zinc/04/68/29/343046829.db2.gz UFMQLFKSTGSXPX-UHFFFAOYSA-N 0 0 234.259 0.502 10 0 BCAERN Nc1nc2c(s1)C[C@@H](N1CCOCC1)CC2 ZINC000113539467 346922325 /nfs/dbraw/zinc/92/23/25/346922325.db2.gz OCRZJMXSWWUCRX-QMMMGPOBSA-N 0 0 239.344 0.915 10 0 BCAERN CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC ZINC000140323348 343072202 /nfs/dbraw/zinc/07/22/02/343072202.db2.gz AKUGRXRLHCCENI-VOTSOKGWSA-N 0 0 243.259 0.127 10 0 BCAERN COC[C@]1(C(=O)OC(C)(C)C)CNCCO1 ZINC000584880056 343080248 /nfs/dbraw/zinc/08/02/48/343080248.db2.gz AXYVMFCDAAZBFJ-NSHDSACASA-N 0 0 231.292 0.333 10 0 BCAERN COc1ncc(-n2cnnc2Cl)cn1 ZINC000306668946 362028129 /nfs/dbraw/zinc/02/81/29/362028129.db2.gz GIMKAPQFFQTGQJ-UHFFFAOYSA-N 0 0 211.612 0.719 10 0 BCAERN Cc1nnsc1CN1CN=NC1=S ZINC000306669949 362032263 /nfs/dbraw/zinc/03/22/63/362032263.db2.gz GYWWDZSIWMBVKL-UHFFFAOYSA-N 0 0 213.291 0.775 10 0 BCAERN CC(=O)CCn1c(=O)oc2cccnc21 ZINC000071527468 362007541 /nfs/dbraw/zinc/00/75/41/362007541.db2.gz VDGFPUWBWJCFAP-UHFFFAOYSA-N 0 0 206.201 0.969 10 0 BCAERN COC(=O)[C@H]1C[NH2+]C[C@H](N2CCCC2)C1 ZINC000107214240 343075583 /nfs/dbraw/zinc/07/55/83/343075583.db2.gz IIDSVJFGGREHFW-NXEZZACHSA-N 0 0 212.293 0.233 10 0 BCAERN COCC(=O)CNC(=O)OC(C)(C)C ZINC000214433899 343077408 /nfs/dbraw/zinc/07/74/08/343077408.db2.gz XEJRFJHZCMZFOQ-UHFFFAOYSA-N 0 0 203.238 0.727 10 0 BCAERN Cn1c(N)nnc1SCc1ncno1 ZINC000042583976 362011595 /nfs/dbraw/zinc/01/15/95/362011595.db2.gz PAVRCFLAJNMPMO-UHFFFAOYSA-N 0 0 212.238 0.073 10 0 BCAERN O=C([N-][C@H]1CCC[NH2+]CC1)C(F)(F)F ZINC000144236211 362014159 /nfs/dbraw/zinc/01/41/59/362014159.db2.gz KGFPOBACDVNRNZ-LURJTMIESA-N 0 0 210.199 0.807 10 0 BCAERN CC(C)(COCCCO)COCCCO ZINC000141606798 343096638 /nfs/dbraw/zinc/09/66/38/343096638.db2.gz TXQSSRQPVYENEB-UHFFFAOYSA-N 0 0 220.309 0.811 10 0 BCAERN Cc1ccc2c(c1)C(=O)N(C)[C@]21CC(=O)NC1=O ZINC000013651401 343099516 /nfs/dbraw/zinc/09/95/16/343099516.db2.gz YFMPWAABRUHMPV-CYBMUJFWSA-N 0 0 244.250 0.322 10 0 BCAERN Cc1cccnc1C(=O)N1CCO[C@H](CO)C1 ZINC000168346208 136267557 /nfs/dbraw/zinc/26/75/57/136267557.db2.gz LRFUMCITVFJHQV-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN CONS(=O)(=O)c1cc(N)ccc1C ZINC000140217151 343122779 /nfs/dbraw/zinc/12/27/79/343122779.db2.gz XYWDPKIJXSLKJY-UHFFFAOYSA-N 0 0 216.262 0.417 10 0 BCAERN CCOC(=O)C(C=CC(=O)OC)=C(C)N ZINC000143031939 343116174 /nfs/dbraw/zinc/11/61/74/343116174.db2.gz LSDKUXXAZANXCD-MDAAKZFYSA-N 0 0 213.233 0.511 10 0 BCAERN Cn1nnnc1Sc1nccnc1Cl ZINC000043538443 343132315 /nfs/dbraw/zinc/13/23/15/343132315.db2.gz ZHTXDZVZVJAUDF-UHFFFAOYSA-N 0 0 228.668 0.805 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1nccnc1Cl ZINC000043537537 343132940 /nfs/dbraw/zinc/13/29/40/343132940.db2.gz HLUOQYLGBDGYOP-LURJTMIESA-N 0 0 226.667 0.584 10 0 BCAERN O=c1oc(CO)c(CCCCCO[N+](=O)[O-])o1 ZINC000144851733 343139872 /nfs/dbraw/zinc/13/98/72/343139872.db2.gz LOZZEADYXROFEB-UHFFFAOYSA-N 0 0 247.203 0.646 10 0 BCAERN CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000144975890 343145057 /nfs/dbraw/zinc/14/50/57/343145057.db2.gz DXEBEBWSXDYZRA-VIFPVBQESA-N 0 0 228.292 0.784 10 0 BCAERN CCC1(C(=O)N2CCC[C@](O)(C(N)=O)C2)CC1 ZINC000310160222 168429675 /nfs/dbraw/zinc/42/96/75/168429675.db2.gz IGLVDYIPNKXDIV-GFCCVEGCSA-N 0 0 240.303 0.015 10 0 BCAERN [NH3+]C1(C(=O)N2CCCCC2)CCOCC1 ZINC000149638512 343196692 /nfs/dbraw/zinc/19/66/92/343196692.db2.gz VZKVCQZTHCUJHT-UHFFFAOYSA-N 0 0 212.293 0.507 10 0 BCAERN O=C1NC(=O)[C@@]2(CCc3cc(F)ccc32)N1 ZINC000166520148 343213190 /nfs/dbraw/zinc/21/31/90/343213190.db2.gz SLSKROSYMJPFNB-NSHDSACASA-N 0 0 220.203 0.807 10 0 BCAERN COc1ccc([C@H]2CNC(=O)C2)cc1N ZINC000238381616 343255662 /nfs/dbraw/zinc/25/56/62/343255662.db2.gz PYOPRDWGDQZEHA-MRVPVSSYSA-N 0 0 206.245 0.881 10 0 BCAERN COC(=O)Cc1cccc(O)c1C(=O)OC ZINC000032204188 343230481 /nfs/dbraw/zinc/23/04/81/343230481.db2.gz ZGLSOAWVGYBBBO-UHFFFAOYSA-N 0 0 224.212 0.894 10 0 BCAERN C[C@@H](NS(=O)(=O)c1c[nH]cn1)[C@H]1CCCO1 ZINC000069948089 136278333 /nfs/dbraw/zinc/27/83/33/136278333.db2.gz QJDXWTZMWFQLMH-HTQZYQBOSA-N 0 0 245.304 0.256 10 0 BCAERN COC(=O)[C@@H](C)C(=O)CCCNC(C)=O ZINC000238330275 343255369 /nfs/dbraw/zinc/25/53/69/343255369.db2.gz FETLWGAPWLEIAY-ZETCQYMHSA-N 0 0 215.249 0.281 10 0 BCAERN COC(=O)c1cc(=O)n(C)c(=S)[nH]1 ZINC000238337821 343255479 /nfs/dbraw/zinc/25/54/79/343255479.db2.gz PHEYQGHDHFTFLB-UHFFFAOYSA-N 0 0 200.219 0.229 10 0 BCAERN CCOC(=O)CS[C@H]1CCC(=O)N1 ZINC000238295483 343253943 /nfs/dbraw/zinc/25/39/43/343253943.db2.gz JNEMFFNMZZLXGE-ZETCQYMHSA-N 0 0 203.263 0.519 10 0 BCAERN Cc1ccc2c(CC(N)=O)ccnc2n1 ZINC000238518326 343257905 /nfs/dbraw/zinc/25/79/05/343257905.db2.gz VQJNZZPREVNKFR-UHFFFAOYSA-N 0 0 201.229 0.966 10 0 BCAERN CCc1nnc(CSCCO)n1C ZINC000379383683 343263236 /nfs/dbraw/zinc/26/32/36/343263236.db2.gz GNCOMBAWRALVPG-UHFFFAOYSA-N 0 0 201.295 0.603 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)on1 ZINC000084225262 136290901 /nfs/dbraw/zinc/29/09/01/136290901.db2.gz CNIPXVYQCILGKQ-IUCAKERBSA-N 0 0 224.260 0.874 10 0 BCAERN CCOC(=O)/C=C1\S[C@@H](C)C(=O)N1C ZINC000200298096 343278030 /nfs/dbraw/zinc/27/80/30/343278030.db2.gz XKEMEYORHOPBTP-ZHURGCMGSA-N 0 0 215.274 0.985 10 0 BCAERN COC(=O)c1c[nH]c(=O)c(Br)n1 ZINC000146145563 343281400 /nfs/dbraw/zinc/28/14/00/343281400.db2.gz IHBJNSCXVJDJST-UHFFFAOYSA-N 0 0 233.021 0.731 10 0 BCAERN COC(=O)[C@H](C)c1ccc(COCCO)nc1 ZINC000146124151 343281934 /nfs/dbraw/zinc/28/19/34/343281934.db2.gz BSLDHMHZHVPFRS-SECBINFHSA-N 0 0 239.271 0.867 10 0 BCAERN CN(C)S(=O)(=O)c1cc(N)ccc1F ZINC000037052693 343332283 /nfs/dbraw/zinc/33/22/83/343332283.db2.gz QIUAWBSACPMBRX-UHFFFAOYSA-N 0 0 218.253 0.658 10 0 BCAERN O=S(=O)(c1cnc(Cl)nc1)N1CCCC1 ZINC000035357309 343295390 /nfs/dbraw/zinc/29/53/90/343295390.db2.gz FVCQNEUKBRRYDX-UHFFFAOYSA-N 0 0 247.707 0.915 10 0 BCAERN C[C@@H]1NC(=O)/C(=C\c2ccccc2)NC1=O ZINC000200570281 343301781 /nfs/dbraw/zinc/30/17/81/343301781.db2.gz ORVXSPPSEJKLHR-VKHJRQFRSA-N 0 0 216.240 0.662 10 0 BCAERN COC(=O)C(=O)Nc1ccnn1C(C)C ZINC000165429494 343314473 /nfs/dbraw/zinc/31/44/73/343314473.db2.gz PYGUMBGLHLBMJT-UHFFFAOYSA-N 0 0 211.221 0.576 10 0 BCAERN CCCS(=O)(=O)NCCCC(=O)OC ZINC000070224072 343314693 /nfs/dbraw/zinc/31/46/93/343314693.db2.gz GGAYMLGUCFTQJB-UHFFFAOYSA-N 0 0 223.294 0.269 10 0 BCAERN CCOCC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000070226217 343314776 /nfs/dbraw/zinc/31/47/76/343314776.db2.gz MSJRJZNALRCIJU-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN O=S(=O)(C(F)F)N1CCC(CO)CC1 ZINC000037897119 343359821 /nfs/dbraw/zinc/35/98/21/343359821.db2.gz CAIRVBRXVVHNNQ-UHFFFAOYSA-N 0 0 229.248 0.243 10 0 BCAERN CC(C)(C)OC(=O)NCC[C@@H](O)CO ZINC000038524007 343375937 /nfs/dbraw/zinc/37/59/37/343375937.db2.gz REMUTXDSTVMYQR-SSDOTTSWSA-N 0 0 205.254 0.254 10 0 BCAERN Cc1ccc2nc(C)c(CCO)c(=O)n2c1 ZINC000038636967 343377908 /nfs/dbraw/zinc/37/79/08/343377908.db2.gz LKDLUQYXKRFMNW-UHFFFAOYSA-N 0 0 218.256 0.846 10 0 BCAERN CCOC(=O)C1=NN(C)[C@H]2C(=O)CCC[C@H]12 ZINC000309381356 343351826 /nfs/dbraw/zinc/35/18/26/343351826.db2.gz YLLHTYWDOLAQHK-GMSGAONNSA-N 0 0 224.260 0.589 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@H](O)C1 ZINC000299907083 349805821 /nfs/dbraw/zinc/80/58/21/349805821.db2.gz HWXWZYBHIYIZCY-DJLDLDEBSA-N 0 0 201.266 0.552 10 0 BCAERN CC1(C)C[NH2+]C[C@@H]1[N-]C(=O)C(F)(F)F ZINC000039109035 343384996 /nfs/dbraw/zinc/38/49/96/343384996.db2.gz LZTJSJKRAVATFJ-YFKPBYRVSA-N 0 0 210.199 0.663 10 0 BCAERN COC(=O)[C@@H]1NCCC[C@@H]1c1c[nH]cn1 ZINC000039224273 343387335 /nfs/dbraw/zinc/38/73/35/343387335.db2.gz SFLZHJMUTAPRND-VXNVDRBHSA-N 0 0 209.249 0.418 10 0 BCAERN CCOC(=O)[C@@H](C)OC(=O)CC(C)=O ZINC000039242389 343387411 /nfs/dbraw/zinc/38/74/11/343387411.db2.gz BTCYFWDWPKLJCC-SSDOTTSWSA-N 0 0 202.206 0.460 10 0 BCAERN Clc1nc2[nH]cnc2c(OC2COC2)n1 ZINC000165467839 343392125 /nfs/dbraw/zinc/39/21/25/343392125.db2.gz CAXSPYPKVIBDMQ-UHFFFAOYSA-N 0 0 226.623 0.784 10 0 BCAERN CSc1ncc(C(N)=O)c(Cl)n1 ZINC000039881206 343393017 /nfs/dbraw/zinc/39/30/17/343393017.db2.gz GASBUQFXFUDGLC-UHFFFAOYSA-N 0 0 203.654 0.951 10 0 BCAERN CN1CCN(C[C@H]2Oc3ccc(N)cc3O2)CC1 ZINC000221290937 343399584 /nfs/dbraw/zinc/39/95/84/343399584.db2.gz MJAKGWAWJOQYJG-ZDUSSCGKSA-N 0 0 249.314 0.614 10 0 BCAERN O=C(N1C[C@@H](O)C2(CC2)C1)N1CCSCC1 ZINC000335844806 136355129 /nfs/dbraw/zinc/35/51/29/136355129.db2.gz XZDOTMQKDFWPDL-SECBINFHSA-N 0 0 242.344 0.612 10 0 BCAERN CC1CCC(NC(=O)NCCO)CC1 ZINC000042875879 343456416 /nfs/dbraw/zinc/45/64/16/343456416.db2.gz VUZRAGKFOVCKFC-UHFFFAOYSA-N 0 0 200.282 0.857 10 0 BCAERN COC[C@@H](O)CN(C)c1nnc(C)s1 ZINC000083584974 343490864 /nfs/dbraw/zinc/49/08/64/343490864.db2.gz VNDWDAOWBKISSJ-ZETCQYMHSA-N 0 0 217.294 0.290 10 0 BCAERN COC(=O)c1ccc(Cl)c(=O)n1C ZINC000261187336 349814525 /nfs/dbraw/zinc/81/45/25/349814525.db2.gz MGKPXJVHOQLTFY-UHFFFAOYSA-N 0 0 201.609 0.825 10 0 BCAERN O=C([O-])N1CC[NH2+]C[C@@H]1c1ccncc1 ZINC000165168708 343551264 /nfs/dbraw/zinc/55/12/64/343551264.db2.gz GWUYATRBDKWHGE-SECBINFHSA-N 0 0 207.233 0.706 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](n2cccn2)C1 ZINC000616629392 343527592 /nfs/dbraw/zinc/52/75/92/343527592.db2.gz JOKMCGYYJUDYHF-SNVBAGLBSA-N 0 0 243.332 0.870 10 0 BCAERN OCCN1CC[NH2+][C@H](c2cccc(F)c2)C1 ZINC000616633443 343528475 /nfs/dbraw/zinc/52/84/75/343528475.db2.gz AJTQJWWWLYJYFD-LBPRGKRZSA-N 0 0 224.279 0.764 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616635859 343528544 /nfs/dbraw/zinc/52/85/44/343528544.db2.gz VZBHPVLRUNTHMM-LBPRGKRZSA-N 0 0 247.298 0.278 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1conn1 ZINC000616640022 343528905 /nfs/dbraw/zinc/52/89/05/343528905.db2.gz VETYLXYJCJAMHW-ZETCQYMHSA-N 0 0 213.193 0.209 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1C(F)F ZINC000616649792 343531101 /nfs/dbraw/zinc/53/11/01/343531101.db2.gz YUGMHQQUJUILQU-ZCFIWIBFSA-N 0 0 229.248 0.302 10 0 BCAERN COC(=O)C(=O)Nc1ccc(C)nc1C ZINC000165509874 343531818 /nfs/dbraw/zinc/53/18/18/343531818.db2.gz QZMXLYMRFHLCMQ-UHFFFAOYSA-N 0 0 208.217 0.810 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccnn2)CC1 ZINC000616665526 343533254 /nfs/dbraw/zinc/53/32/54/343533254.db2.gz ZINBRBICIIJWJG-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN Cc1c(=O)nc2nc[n-]n2c1C(F)(F)F ZINC000712053532 537783557 /nfs/dbraw/zinc/78/35/57/537783557.db2.gz XSAKFHCIEHWCDY-UHFFFAOYSA-N 0 0 218.138 0.745 10 0 BCAERN COc1nscc1Cn1cc(N)cn1 ZINC000711588015 537782514 /nfs/dbraw/zinc/78/25/14/537782514.db2.gz VBXSHJSQQQDXMZ-UHFFFAOYSA-N 0 0 210.262 0.979 10 0 BCAERN Cc1cc(=O)n(CCOC2CC2)cc1N ZINC000711670950 537782622 /nfs/dbraw/zinc/78/26/22/537782622.db2.gz NYXVQTKVTWJEQC-UHFFFAOYSA-N 0 0 208.261 0.918 10 0 BCAERN O=C(CN1CCC[C@H](CO)C1)c1ccc[nH]1 ZINC000049136932 343593787 /nfs/dbraw/zinc/59/37/87/343593787.db2.gz YGIZMGQZCRYYDF-JTQLQIEISA-N 0 0 222.288 0.902 10 0 BCAERN CC(C)[C@@H](C)C(=O)N=S1(=O)CCNCC1 ZINC000712142940 537784660 /nfs/dbraw/zinc/78/46/60/537784660.db2.gz SAXNAJSYEPMTNJ-SECBINFHSA-N 0 0 232.349 0.876 10 0 BCAERN CC(C)(O)CCN1CCn2ccnc2C1 ZINC000086234257 343614523 /nfs/dbraw/zinc/61/45/23/343614523.db2.gz HDBUOKLEPLSVIP-UHFFFAOYSA-N 0 0 209.293 0.860 10 0 BCAERN CC(=O)Oc1ccc([C@H](CO)NO)cc1O ZINC000309505728 343644101 /nfs/dbraw/zinc/64/41/01/343644101.db2.gz KTAUKLMCMZWEBK-QMMMGPOBSA-N 0 0 227.216 0.330 10 0 BCAERN CC(C)(C(N)=S)C(=O)NC1CCC1 ZINC000052211700 343632725 /nfs/dbraw/zinc/63/27/25/343632725.db2.gz AXHMIMCLQITKBG-UHFFFAOYSA-N 0 0 200.307 0.967 10 0 BCAERN c1[nH]nc2ccc(CCc3nn[nH]n3)cc12 ZINC000205561999 343633214 /nfs/dbraw/zinc/63/32/14/343633214.db2.gz AFTKSYWTEVKVBX-UHFFFAOYSA-N 0 0 214.232 0.861 10 0 BCAERN COC(=O)[C@H](NC(=O)[C@@H]1OCC[C@@H]1C)C(C)C ZINC000225791847 259367663 /nfs/dbraw/zinc/36/76/63/259367663.db2.gz YJDGRBIYEXGUII-IVZWLZJFSA-N 0 0 243.303 0.725 10 0 BCAERN CC1(C)C[C@@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000722674821 537801066 /nfs/dbraw/zinc/80/10/66/537801066.db2.gz ZFQKPWZKMXUNDP-ZCFIWIBFSA-N 0 0 208.265 0.610 10 0 BCAERN C[C@H]1OCC[C@H]1Nc1ncncc1C#N ZINC000379911737 343653653 /nfs/dbraw/zinc/65/36/53/343653653.db2.gz NDSYSOGGNRMLJM-VXNVDRBHSA-N 0 0 204.233 0.359 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CC(C)(C)O)O1 ZINC000087924185 343665741 /nfs/dbraw/zinc/66/57/41/343665741.db2.gz OHHIBYOHJIFJPZ-RKDXNWHRSA-N 0 0 215.293 0.783 10 0 BCAERN [NH3+][C@H](Cc1ccc2c(c1)CC(=O)N2)C(=O)[O-] ZINC000071522213 343690047 /nfs/dbraw/zinc/69/00/47/343690047.db2.gz GWQLYRODLADULD-MRVPVSSYSA-N 0 0 220.228 0.136 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](CO)C2)O1 ZINC000088141882 343709039 /nfs/dbraw/zinc/70/90/39/343709039.db2.gz LTSSKQWZUIOMJG-KXUCPTDWSA-N 0 0 213.277 0.395 10 0 BCAERN CCC[C@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093294 343704906 /nfs/dbraw/zinc/70/49/06/343704906.db2.gz GYYONOGFHRUEGI-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093291 343705004 /nfs/dbraw/zinc/70/50/04/343705004.db2.gz GYYONOGFHRUEGI-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]1(C)[C@H]1CCOC1 ZINC000300024478 537802604 /nfs/dbraw/zinc/80/26/04/537802604.db2.gz GAFOPAVVXWVDSW-ZQARSLAVSA-N 0 0 220.652 0.920 10 0 BCAERN Cn1cnn(Cc2cc(Cl)ccn2)c1=O ZINC000128362966 346962900 /nfs/dbraw/zinc/96/29/00/346962900.db2.gz OCRPYIFOZKAKFP-UHFFFAOYSA-N 0 0 224.651 0.679 10 0 BCAERN NN[C@@H](c1cnns1)c1cccnc1 ZINC000128364506 346963162 /nfs/dbraw/zinc/96/31/62/346963162.db2.gz OFFJJVLPPXZTKU-MRVPVSSYSA-N 0 0 207.262 0.486 10 0 BCAERN COC(=O)c1nnc([C@H]2OCC[C@@H]2C)o1 ZINC000165556612 343718248 /nfs/dbraw/zinc/71/82/48/343718248.db2.gz JELPLPSZGKUXAT-WDSKDSINSA-N 0 0 212.205 0.954 10 0 BCAERN CCCCCCn1cc(N)c(=O)[nH]c1=O ZINC000082614598 537807159 /nfs/dbraw/zinc/80/71/59/537807159.db2.gz BYFKDVAEFPJIBR-UHFFFAOYSA-N 0 0 211.265 0.699 10 0 BCAERN CCC[C@H](C)Cn1cc(N)c(=O)[nH]c1=O ZINC000082614593 537807682 /nfs/dbraw/zinc/80/76/82/537807682.db2.gz QCQJITBEDQFFQG-ZETCQYMHSA-N 0 0 211.265 0.555 10 0 BCAERN CCn1cc(N)c(=O)n(CC2CC2)c1=O ZINC000082614738 537807804 /nfs/dbraw/zinc/80/78/04/537807804.db2.gz UECXLEAVPPLXRZ-UHFFFAOYSA-N 0 0 209.249 0.022 10 0 BCAERN C[C@@]1(O)CC[C@@]2(CC[C@](C)(O)CC2=O)C(=O)C1 ZINC000263613487 349871350 /nfs/dbraw/zinc/87/13/50/349871350.db2.gz ZJBVGQUCESDDRD-FRRDWIJNSA-N 0 0 240.299 0.981 10 0 BCAERN OC[C@@H]1COCCN1Cc1nnc(Cl)s1 ZINC000159038382 346985358 /nfs/dbraw/zinc/98/53/58/346985358.db2.gz YGTGUJNYXJHFIK-ZCFIWIBFSA-N 0 0 249.723 0.385 10 0 BCAERN Cc1ccc(N)c(NS(C)(=O)=O)c1 ZINC000157791860 343827518 /nfs/dbraw/zinc/82/75/18/343827518.db2.gz HSSKVBFRDBDFSZ-UHFFFAOYSA-N 0 0 200.263 0.949 10 0 BCAERN Cc1cc(N)nn1CCN1CCOC1=O ZINC000714526634 537822225 /nfs/dbraw/zinc/82/22/25/537822225.db2.gz PWSPRNJLGUHMRL-UHFFFAOYSA-N 0 0 210.237 0.226 10 0 BCAERN Cn1cc(NC(=O)c2ncsc2N)cn1 ZINC000145295309 343849823 /nfs/dbraw/zinc/84/98/23/343849823.db2.gz PZVYQBJSTOZWAL-UHFFFAOYSA-N 0 0 223.261 0.711 10 0 BCAERN CC(C)S(=O)(=O)N1CCOCC1(C)C ZINC000066870684 343882749 /nfs/dbraw/zinc/88/27/49/343882749.db2.gz MGTIEAHLUGSSLN-UHFFFAOYSA-N 0 0 221.322 0.835 10 0 BCAERN Cc1cn(CC(=O)NCC2CC2)nc1N ZINC000069760359 537832596 /nfs/dbraw/zinc/83/25/96/537832596.db2.gz SEXIIGSMRMWCTL-UHFFFAOYSA-N 0 0 208.265 0.300 10 0 BCAERN CCNC(=O)Cn1cc(Cl)c(N)n1 ZINC000069759758 537832645 /nfs/dbraw/zinc/83/26/45/537832645.db2.gz WJCCVEYOGFCRSH-UHFFFAOYSA-N 0 0 202.645 0.255 10 0 BCAERN Cc1cn(CCn2ccnc2C)nc1N ZINC000069760251 537833139 /nfs/dbraw/zinc/83/31/39/537833139.db2.gz PRUBTTOITHVRMV-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN CN1CCSC[C@@H]1c1nc(CO)n[nH]1 ZINC000234332576 343941703 /nfs/dbraw/zinc/94/17/03/343941703.db2.gz LQAMKWBYMPDSBY-ZCFIWIBFSA-N 0 0 214.294 0.017 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCS1)C(N)=S ZINC000069982631 343945625 /nfs/dbraw/zinc/94/56/25/343945625.db2.gz ZIZQRWDBVKCFNJ-RITPCOANSA-N 0 0 218.347 0.673 10 0 BCAERN O=C1NC(=O)[C@@H](c2ccc(Br)o2)N1 ZINC000060392926 343914630 /nfs/dbraw/zinc/91/46/30/343914630.db2.gz FJHWEPFYCSPBBH-RXMQYKEDSA-N 0 0 245.032 0.923 10 0 BCAERN NC(=O)NC(=O)c1ccc(F)c(F)c1 ZINC000070045122 343947840 /nfs/dbraw/zinc/94/78/40/343947840.db2.gz ZQVADQMJUGGNDQ-UHFFFAOYSA-N 0 0 200.144 0.773 10 0 BCAERN N[C@H]1SC[C@@H](c2cccs2)CNC1=O ZINC000097973782 344042097 /nfs/dbraw/zinc/04/20/97/344042097.db2.gz NFAGMHYODNIGQP-XPUUQOCRSA-N 0 0 228.342 0.980 10 0 BCAERN Cc1c(Cl)cnn1C[C@H]([NH3+])C(=O)[O-] ZINC000070704463 343954385 /nfs/dbraw/zinc/95/43/85/343954385.db2.gz GZPYLJVXPDGOLA-LURJTMIESA-N 0 0 203.629 0.257 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H](OC2COC2)C1 ZINC000165667657 343955872 /nfs/dbraw/zinc/95/58/72/343955872.db2.gz AXVMYZWXKCRYTE-OIBJUYFYSA-N 0 0 215.249 0.127 10 0 BCAERN Cc1cc(C)n2nc(NCCO)nc2n1 ZINC000072417597 343958378 /nfs/dbraw/zinc/95/83/78/343958378.db2.gz ZPNYSVWKDIUXEF-UHFFFAOYSA-N 0 0 207.237 0.145 10 0 BCAERN COC(=O)[C@@H]1Cc2c(C)nccc2NC1=O ZINC000393798401 343959963 /nfs/dbraw/zinc/95/99/63/343959963.db2.gz MNFYZVBPGAKSJU-MRVPVSSYSA-N 0 0 220.228 0.674 10 0 BCAERN CNS(=O)(=O)Nc1cccnc1Cl ZINC000234393124 343963386 /nfs/dbraw/zinc/96/33/86/343963386.db2.gz BEUZEEJXBPBRHJ-UHFFFAOYSA-N 0 0 221.669 0.611 10 0 BCAERN CNS(=O)(=O)Nc1cnccc1Cl ZINC000234393348 343963547 /nfs/dbraw/zinc/96/35/47/343963547.db2.gz YEGPORQUMAYEOC-UHFFFAOYSA-N 0 0 221.669 0.611 10 0 BCAERN Cn1ccc(C[C@@]2(C(=O)[O-])CCC[NH2+]2)n1 ZINC000215594105 349900195 /nfs/dbraw/zinc/90/01/95/349900195.db2.gz NRLPRULWWCPHQZ-SNVBAGLBSA-N 0 0 209.249 0.169 10 0 BCAERN Cc1cccc2c1CCN2C(=O)[C@@H](C)NC(N)=O ZINC000126789776 344103428 /nfs/dbraw/zinc/10/34/28/344103428.db2.gz CZTOCGNCQUZAKN-SECBINFHSA-N 0 0 247.298 0.941 10 0 BCAERN CO[C@H]1C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000013436302 362348665 /nfs/dbraw/zinc/34/86/65/362348665.db2.gz MBNZXGFEXJLTGC-OPRDCNLKSA-N 0 0 232.232 0.243 10 0 BCAERN COC(=O)COc1ccc(Cn2ccnn2)cc1 ZINC000215604928 349902050 /nfs/dbraw/zinc/90/20/50/349902050.db2.gz YMUMTRPFOSCWDY-UHFFFAOYSA-N 0 0 247.254 0.878 10 0 BCAERN CC(=O)CC(=O)N[C@H]1CC[N@H+](C)[C@H](C)C1 ZINC000157903974 344100094 /nfs/dbraw/zinc/10/00/94/344100094.db2.gz NBZVXCHWAGPGQG-SCZZXKLOSA-N 0 0 212.293 0.564 10 0 BCAERN [NH3+][C@@H](Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127263997 344101013 /nfs/dbraw/zinc/10/10/13/344101013.db2.gz YFBUYYFXIOXIMZ-ZETCQYMHSA-N 0 0 209.249 0.174 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2nc(C(=O)[O-])co2)C1 ZINC000165872168 344170166 /nfs/dbraw/zinc/17/01/66/344170166.db2.gz SAQPOPCRJHKJHR-LURJTMIESA-N 0 0 211.221 0.489 10 0 BCAERN O=c1nc2ccc(Br)cn2c(=O)[n-]1 ZINC000165878454 344170511 /nfs/dbraw/zinc/17/05/11/344170511.db2.gz UHACFKATGARZSX-UHFFFAOYSA-N 0 0 242.032 0.145 10 0 BCAERN COC(=O)[C@@H]1Cc2ccccc2NC1=O ZINC000166541733 344142774 /nfs/dbraw/zinc/14/27/74/344142774.db2.gz JDKYMNFPRFYLKN-MRVPVSSYSA-N 0 0 205.213 0.970 10 0 BCAERN Cc1ccc(OS(=O)(=O)NO)cc1 ZINC000584906740 344150149 /nfs/dbraw/zinc/15/01/49/344150149.db2.gz GULPUVIAIOOMSY-UHFFFAOYSA-N 0 0 203.219 0.597 10 0 BCAERN COC(=O)[C@@]1(Cl)OC12CCOCC2 ZINC000234579987 344151710 /nfs/dbraw/zinc/15/17/10/344151710.db2.gz RMOVFOKBTLDQPJ-MRVPVSSYSA-N 0 0 206.625 0.674 10 0 BCAERN OCc1nc([C@@H]2COCCN2)cs1 ZINC000165851992 344156276 /nfs/dbraw/zinc/15/62/76/344156276.db2.gz OLISRWTUBYUSFJ-LURJTMIESA-N 0 0 200.263 0.296 10 0 BCAERN CCC(CC)CNC(=O)[C@H]([NH3+])COC ZINC000130368626 344220902 /nfs/dbraw/zinc/22/09/02/344220902.db2.gz RQHMVLLFAPJIRB-SECBINFHSA-N 0 0 202.298 0.513 10 0 BCAERN O=C([O-])C[NH2+][C@@H]1CCCN2CCSC[C@H]12 ZINC000616578366 344240186 /nfs/dbraw/zinc/24/01/86/344240186.db2.gz NLYIXNPQUGIAEM-RKDXNWHRSA-N 0 0 230.333 0.240 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(O)CCC2)O1 ZINC000131639306 344232112 /nfs/dbraw/zinc/23/21/12/344232112.db2.gz XKAFJSBCCFTYGN-DTWKUNHWSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(O)CCC2)O1 ZINC000131639671 344232132 /nfs/dbraw/zinc/23/21/32/344232132.db2.gz XKAFJSBCCFTYGN-IUCAKERBSA-N 0 0 213.277 0.585 10 0 BCAERN C/C=C/C(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000616573239 344185116 /nfs/dbraw/zinc/18/51/16/344185116.db2.gz QUDBKKFHJDAZOB-VMZHVLLKSA-N 0 0 240.303 0.603 10 0 BCAERN CO[C@@]1(C)C[C@H]1NC(=O)[C@]1(OC)CCOC1 ZINC000620549942 344245523 /nfs/dbraw/zinc/24/55/23/344245523.db2.gz RLKIBPVYURUJDA-MIMYLULJSA-N 0 0 229.276 0.086 10 0 BCAERN CNC(=O)Cn1cc2c(c1)C(=O)CCC2 ZINC000135396771 344254685 /nfs/dbraw/zinc/25/46/85/344254685.db2.gz IRJAALJAESHHOR-UHFFFAOYSA-N 0 0 206.245 0.753 10 0 BCAERN CO[C@@H]1C[C@@H](NC(=S)NN)C1(C)C ZINC000234836418 344274047 /nfs/dbraw/zinc/27/40/47/344274047.db2.gz BHXLSDDJPXGWRC-PHDIDXHHSA-N 0 0 203.311 0.138 10 0 BCAERN Cn1cc(CC(=O)[C@@H]2CCSC2)nn1 ZINC000236108163 344297493 /nfs/dbraw/zinc/29/74/93/344297493.db2.gz UGSLHZVODHTZHU-SSDOTTSWSA-N 0 0 211.290 0.680 10 0 BCAERN O=C([C@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1 ZINC000149423575 347043534 /nfs/dbraw/zinc/04/35/34/347043534.db2.gz BWRNILMKSKUDJL-YUMQZZPRSA-N 0 0 218.274 0.169 10 0 BCAERN CCN1CC(=O)N[C@H]2C[C@@H](C(=O)[O-])CC[C@@H]21 ZINC000088611774 344241005 /nfs/dbraw/zinc/24/10/05/344241005.db2.gz VYUCVWWZWYJTIK-CIUDSAMLSA-N 0 0 226.276 0.060 10 0 BCAERN C[C@@H]1CO[C@H](CO)CN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251768619 344334841 /nfs/dbraw/zinc/33/48/41/344334841.db2.gz MFSMPGMMQHQQNQ-ZIQFBCGOSA-N 0 0 239.315 0.641 10 0 BCAERN C[C@H]1OCCN(Cc2noc(CN)n2)[C@@H]1C ZINC000380495196 344410767 /nfs/dbraw/zinc/41/07/67/344410767.db2.gz CKGIUOWXHLJPJH-HTQZYQBOSA-N 0 0 226.280 0.138 10 0 BCAERN C[C@@H]1OCCN(Cc2noc(CN)n2)[C@H]1C ZINC000380495201 344410890 /nfs/dbraw/zinc/41/08/90/344410890.db2.gz CKGIUOWXHLJPJH-YUMQZZPRSA-N 0 0 226.280 0.138 10 0 BCAERN COC[C@H](O)CN(C)c1cccc(F)n1 ZINC000042527441 344457141 /nfs/dbraw/zinc/45/71/41/344457141.db2.gz PGFIXUQTWQKKGA-MRVPVSSYSA-N 0 0 214.240 0.664 10 0 BCAERN NC(=O)CNc1c(N)cccc1Br ZINC000222911991 344463821 /nfs/dbraw/zinc/46/38/21/344463821.db2.gz HWACLYQGIUYAJY-UHFFFAOYSA-N 0 0 244.092 0.929 10 0 BCAERN C[C@H](C1N=NC(=S)N1)S(C)(=O)=O ZINC000167781763 347052249 /nfs/dbraw/zinc/05/22/49/347052249.db2.gz MPIQQBCAQLWEAT-GSVOUGTGSA-N 0 0 207.280 0.199 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@@H](O)C1 ZINC000230265578 344476584 /nfs/dbraw/zinc/47/65/84/344476584.db2.gz OZNBWCWUVAENTK-KXUCPTDWSA-N 0 0 215.293 0.798 10 0 BCAERN Cc1cc(C(=O)N2CCOCC2)ccc1CO ZINC000205572440 344483385 /nfs/dbraw/zinc/48/33/85/344483385.db2.gz UVWOHYXQVSNOEX-UHFFFAOYSA-N 0 0 235.283 0.960 10 0 BCAERN C[C@@H]1CN[C@@H](C2CC2)[C@@H](C)S1(=O)=O ZINC000227537728 344484875 /nfs/dbraw/zinc/48/48/75/344484875.db2.gz JXMZSANHXXEJLL-ZXFLCMHBSA-N 0 0 203.307 0.560 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cccnn1 ZINC000616610594 344487599 /nfs/dbraw/zinc/48/75/99/344487599.db2.gz VMEYEWAXYIEVGY-VIFPVBQESA-N 0 0 227.289 0.573 10 0 BCAERN O[C@@]1(CNc2ncns2)CCOC1 ZINC000230344970 344527943 /nfs/dbraw/zinc/52/79/43/344527943.db2.gz DJDLWPLGOFUFFL-SSDOTTSWSA-N 0 0 201.251 0.101 10 0 BCAERN COC(=O)[C@H](N)Cc1nc2ccccc2[nH]1 ZINC000044331898 344538698 /nfs/dbraw/zinc/53/86/98/344538698.db2.gz SNTOQNPNGCZNSV-SSDOTTSWSA-N 0 0 219.244 0.606 10 0 BCAERN C[C@H](CC(N)=O)Nc1nc(Cl)ncc1F ZINC000220587369 344555372 /nfs/dbraw/zinc/55/53/72/344555372.db2.gz QDYCHHQMDOHBRR-SCSAIBSYSA-N 0 0 232.646 0.945 10 0 BCAERN CC1(NC(=O)c2csc(CN)n2)CC1 ZINC000158199634 344562799 /nfs/dbraw/zinc/56/27/99/344562799.db2.gz FZLFNKTYFFIZQF-UHFFFAOYSA-N 0 0 211.290 0.884 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(C#N)n1 ZINC000396060596 344592993 /nfs/dbraw/zinc/59/29/93/344592993.db2.gz RRKZDRGWDOLQCT-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CC(=O)CC(=O)NC1CCSCC1 ZINC000220759896 344580213 /nfs/dbraw/zinc/58/02/13/344580213.db2.gz RVEHDKGEXMCTAL-UHFFFAOYSA-N 0 0 201.291 0.977 10 0 BCAERN CNC(=O)CN1CCCC[C@@]1(C)C(=O)[O-] ZINC000127639690 344581814 /nfs/dbraw/zinc/58/18/14/344581814.db2.gz NQVQMNBEQBZCMN-JTQLQIEISA-N 0 0 214.265 0.062 10 0 BCAERN CNC(=O)CN1CCCC[C@]1(C)C(=O)[O-] ZINC000127639488 344581947 /nfs/dbraw/zinc/58/19/47/344581947.db2.gz NQVQMNBEQBZCMN-SNVBAGLBSA-N 0 0 214.265 0.062 10 0 BCAERN CO[C@H]1O[C@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O ZINC000396034482 344583008 /nfs/dbraw/zinc/58/30/08/344583008.db2.gz UONDNTMXANWPHZ-DFTQBPQZSA-N 0 0 218.249 0.259 10 0 BCAERN CNC(=O)CN1CCO[C@H](c2nccs2)C1 ZINC000111691637 344598421 /nfs/dbraw/zinc/59/84/21/344598421.db2.gz FBWXRPRDSKZRFA-QMMMGPOBSA-N 0 0 241.316 0.262 10 0 BCAERN COc1cc(F)c(OC)c(S(N)(=O)=O)c1 ZINC000396121942 344609021 /nfs/dbraw/zinc/60/90/21/344609021.db2.gz SFCZHLBVDZJLAD-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COc1cc(F)c(S(N)(=O)=O)c(OC)c1 ZINC000396123872 344609511 /nfs/dbraw/zinc/60/95/11/344609511.db2.gz XGWJLFGNSHUVEV-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN COC(=O)c1cc(F)c(C#N)c(CO)c1 ZINC000396145499 344618738 /nfs/dbraw/zinc/61/87/38/344618738.db2.gz SWQVUKBJNRMMMV-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN NS(=O)(=O)CCOC1CCCCC1 ZINC000070048574 537853460 /nfs/dbraw/zinc/85/34/60/537853460.db2.gz GTMXGJVOEHFKOF-UHFFFAOYSA-N 0 0 207.295 0.624 10 0 BCAERN Cc1cc([N+](=O)[O-])cc(F)c1S(N)(=O)=O ZINC000396102109 344602976 /nfs/dbraw/zinc/60/29/76/344602976.db2.gz HUUSZRTXKHJHCE-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1c(F)c(S(N)(=O)=O)ccc1[N+](=O)[O-] ZINC000396105421 344603498 /nfs/dbraw/zinc/60/34/98/344603498.db2.gz OJUHNNUDJHRBSH-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1nc(NCCO)ncc1Br ZINC000223773815 344604909 /nfs/dbraw/zinc/60/49/09/344604909.db2.gz JXXHELLXPNUXNS-UHFFFAOYSA-N 0 0 232.081 0.952 10 0 BCAERN COc1ccc(F)c(S(N)(=O)=O)c1OC ZINC000396116585 344606859 /nfs/dbraw/zinc/60/68/59/344606859.db2.gz DFRHXXQARRSIPG-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN [NH3+][C@H]1CN(C[C@H]2CCCCS2)C1=O ZINC000227627713 344680113 /nfs/dbraw/zinc/68/01/13/344680113.db2.gz XUIVIEBAULSUOO-SFYZADRCSA-N 0 0 200.307 0.442 10 0 BCAERN COC(=O)Cc1c(F)cc(C#N)cc1CO ZINC000396145663 344619063 /nfs/dbraw/zinc/61/90/63/344619063.db2.gz AQKBGXSSEVUEKZ-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)c1cc(N)c(C#N)cc1N ZINC000396152926 344625132 /nfs/dbraw/zinc/62/51/32/344625132.db2.gz NMYTYCUOLCGDEW-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN COC(=O)Cc1cc(F)cc(CO)c1C#N ZINC000396153719 344625739 /nfs/dbraw/zinc/62/57/39/344625739.db2.gz OBIDPKLKZUOTLB-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1c(N)cc(C#N)cc1N ZINC000396156995 344628368 /nfs/dbraw/zinc/62/83/68/344628368.db2.gz SROJYWSOOBWDHL-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN CCOC(=O)Cc1ccc(C#N)c(N)c1N ZINC000396157000 344628374 /nfs/dbraw/zinc/62/83/74/344628374.db2.gz SRSXJAPYNJLQIX-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN CCOC(=O)c1cc(N)c(C#N)c(N)c1 ZINC000396161119 344633743 /nfs/dbraw/zinc/63/37/43/344633743.db2.gz YMNQBNOPABXKDT-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000127774024 344648564 /nfs/dbraw/zinc/64/85/64/344648564.db2.gz LXTXPGUCDJZWDJ-AEJSXWLSSA-N 0 0 214.309 0.874 10 0 BCAERN Cc1nnsc1-c1nn(C)c(=S)[nH]1 ZINC000127780027 344648960 /nfs/dbraw/zinc/64/89/60/344648960.db2.gz PGPMGXKCPKVXDI-UHFFFAOYSA-N 0 0 213.291 0.931 10 0 BCAERN Cc1ccncc1[C@@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000135565979 344751906 /nfs/dbraw/zinc/75/19/06/344751906.db2.gz XGGLJSJOELTJTO-WCBMZHEXSA-N 0 0 206.245 0.920 10 0 BCAERN CS(=O)(=O)Cc1nccc(=S)[nH]1 ZINC000235020533 344745505 /nfs/dbraw/zinc/74/55/05/344745505.db2.gz NKJPOCSLNADDOO-UHFFFAOYSA-N 0 0 204.276 0.310 10 0 BCAERN C[C@H](c1nncn1C)N1CN=NC1=S ZINC000050420397 344686358 /nfs/dbraw/zinc/68/63/58/344686358.db2.gz PDPUAZXGEMYSLQ-RXMQYKEDSA-N 0 0 210.266 0.305 10 0 BCAERN Cc1ccc(N)cc1C(=O)O[C@H](C)C(N)=O ZINC000041048024 178708232 /nfs/dbraw/zinc/70/82/32/178708232.db2.gz HNPBXAWWMKPUOH-SSDOTTSWSA-N 0 0 222.244 0.608 10 0 BCAERN O=S1(=O)CC[C@@H](c2nc(Cl)no2)C1 ZINC000158595842 344689622 /nfs/dbraw/zinc/68/96/22/344689622.db2.gz RPMZNYQIICQKIF-SCSAIBSYSA-N 0 0 222.653 0.625 10 0 BCAERN CS(=O)(=O)c1c(N)nsc1NC1CC1 ZINC000235034552 344748495 /nfs/dbraw/zinc/74/84/95/344748495.db2.gz OTHCMIGFEXDPHM-UHFFFAOYSA-N 0 0 233.318 0.703 10 0 BCAERN Nc1cnccc1S(=O)(=O)CC(F)F ZINC000050472234 344695949 /nfs/dbraw/zinc/69/59/49/344695949.db2.gz DTNYQIMLYNKUQL-UHFFFAOYSA-N 0 0 222.216 0.703 10 0 BCAERN O=S1(=O)CCN[C@H](C2CCCC2)C1 ZINC000158668066 344712284 /nfs/dbraw/zinc/71/22/84/344712284.db2.gz BPKCUYDNEWPKBP-VIFPVBQESA-N 0 0 203.307 0.563 10 0 BCAERN NC(=O)N1CCNC[C@H]1c1cccc(F)c1 ZINC000166151966 344749898 /nfs/dbraw/zinc/74/98/98/344749898.db2.gz FUSYTFBZRQJPAW-JTQLQIEISA-N 0 0 223.251 0.851 10 0 BCAERN OC[C@H]1CN(c2ccnc(F)c2)CCO1 ZINC000227646028 344712795 /nfs/dbraw/zinc/71/27/95/344712795.db2.gz ROYLWQAMORMPIJ-SECBINFHSA-N 0 0 212.224 0.418 10 0 BCAERN NC(=O)N1CCNC[C@@H]1c1cccc(F)c1 ZINC000166151857 344749936 /nfs/dbraw/zinc/74/99/36/344749936.db2.gz FUSYTFBZRQJPAW-SNVBAGLBSA-N 0 0 223.251 0.851 10 0 BCAERN COC(=O)c1cn(Cc2cc(C)no2)nn1 ZINC000221274662 344715763 /nfs/dbraw/zinc/71/57/63/344715763.db2.gz OVKDHUSQOKAIOY-UHFFFAOYSA-N 0 0 222.204 0.409 10 0 BCAERN CCOC(=O)CN(C)[C@H]1CCC[C@@H]1O ZINC000050066457 344718623 /nfs/dbraw/zinc/71/86/23/344718623.db2.gz BEVWZOXRYHHZDM-IUCAKERBSA-N 0 0 201.266 0.395 10 0 BCAERN CS[C@H]1CC[C@H](NC(=S)NN)C1 ZINC000235100329 344778061 /nfs/dbraw/zinc/77/80/61/344778061.db2.gz UQOLVEWHENAGSL-WDSKDSINSA-N 0 0 205.352 0.608 10 0 BCAERN COC(=O)c1cnc(-c2ccc[nH]2)nc1O ZINC000300794972 537860017 /nfs/dbraw/zinc/86/00/17/537860017.db2.gz ADFXKXTUDWSABW-UHFFFAOYSA-N 0 0 219.200 0.964 10 0 BCAERN Nc1ccc(=O)n(CC[C@@H]2CCOC2)c1 ZINC000400531557 537859265 /nfs/dbraw/zinc/85/92/65/537859265.db2.gz HUAQNPFTVNBMFT-SECBINFHSA-N 0 0 208.261 0.857 10 0 BCAERN C[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1cc(C)nc1C ZINC000715108990 537863121 /nfs/dbraw/zinc/86/31/21/537863121.db2.gz VCOASBDRCFDTBD-VXNVDRBHSA-N 0 0 211.265 0.734 10 0 BCAERN COC(=O)[C@H](N)[C@H](C)n1cc(C)nc1C ZINC000715107000 537863265 /nfs/dbraw/zinc/86/32/65/537863265.db2.gz HXAVFSCBHJMPSW-IONNQARKSA-N 0 0 211.265 0.561 10 0 BCAERN CS[C@@H]1CC[C@H](NC(=S)NN)C1 ZINC000235134348 344806121 /nfs/dbraw/zinc/80/61/21/344806121.db2.gz UQOLVEWHENAGSL-NTSWFWBYSA-N 0 0 205.352 0.608 10 0 BCAERN CCc1nc(C)cn1C[C@@H]([NH2+]C)C(=O)[O-] ZINC000715105754 537863363 /nfs/dbraw/zinc/86/33/63/537863363.db2.gz VPFVDBYRPGNODJ-MRVPVSSYSA-N 0 0 211.265 0.427 10 0 BCAERN C[C@@H](CO)Nc1nc(Cl)ncc1N ZINC000235136649 344807296 /nfs/dbraw/zinc/80/72/96/344807296.db2.gz KEJFNDMUQSFWCY-BYPYZUCNSA-N 0 0 202.645 0.505 10 0 BCAERN C[C@@H](CN1C[C@H]([NH3+])C1=O)c1nccs1 ZINC000235136820 344808399 /nfs/dbraw/zinc/80/83/99/344808399.db2.gz QMWSBLFPRJBRGO-BQBZGAKWSA-N 0 0 211.290 0.416 10 0 BCAERN Nc1c[nH]nc1C(=O)NCC(F)(F)F ZINC000062810737 347082176 /nfs/dbraw/zinc/08/21/76/347082176.db2.gz QDOYHHQSYIGLJV-UHFFFAOYSA-N 0 0 208.143 0.284 10 0 BCAERN CC[NH2+][C@@H](Cn1cc(C)nc1C)C(=O)[O-] ZINC000715150881 537865026 /nfs/dbraw/zinc/86/50/26/537865026.db2.gz LWUCCHIQPDWLLE-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN COC(=O)c1cnc([C@H](C)OC)[nH]c1=O ZINC000300856870 537865334 /nfs/dbraw/zinc/86/53/34/537865334.db2.gz IJSMIWJIDQSLGT-YFKPBYRVSA-N 0 0 212.205 0.676 10 0 BCAERN C[NH2+][C@H](C(=O)[O-])[C@@H](C)n1cc(C)nc1C ZINC000715108986 537863573 /nfs/dbraw/zinc/86/35/73/537863573.db2.gz VCOASBDRCFDTBD-APPZFPTMSA-N 0 0 211.265 0.734 10 0 BCAERN Nc1c(Cl)ncn(Cc2cncs2)c1=O ZINC000166285483 344842871 /nfs/dbraw/zinc/84/28/71/344842871.db2.gz UTCZQPWNBGCPAI-UHFFFAOYSA-N 0 0 242.691 0.984 10 0 BCAERN CC(C)N(C)C(=O)N1CC[C@@H](CO)C1 ZINC000190872680 534973466 /nfs/dbraw/zinc/97/34/66/534973466.db2.gz IRBGAPXDBIDNTQ-SECBINFHSA-N 0 0 200.282 0.761 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(c2cc(N)ns2)C1 ZINC000235261372 344864741 /nfs/dbraw/zinc/86/47/41/344864741.db2.gz UQIKRHQZHYQKBA-RNFRBKRXSA-N 0 0 213.306 0.932 10 0 BCAERN Cc1nn([C@]2(C)CCS(=O)(=O)C2)cc1N ZINC000135738409 344875017 /nfs/dbraw/zinc/87/50/17/344875017.db2.gz QZWRZYCJXIDJBF-SECBINFHSA-N 0 0 229.305 0.307 10 0 BCAERN OC[C@H]1OC=C[C@H](O)[C@H]1OCc1ccccc1 ZINC000004979128 344879272 /nfs/dbraw/zinc/87/92/72/344879272.db2.gz OIWQZGBSQDJVJN-YNEHKIRRSA-N 0 0 236.267 0.838 10 0 BCAERN c1nncn1CCCCNc1ncccn1 ZINC000078509848 344880018 /nfs/dbraw/zinc/88/00/18/344880018.db2.gz LMUCJGWDOXLCHQ-UHFFFAOYSA-N 0 0 218.264 0.960 10 0 BCAERN C[C@@H]1OCC[C@@H]1CNC(=O)C(C)(C)O ZINC000235308473 344880436 /nfs/dbraw/zinc/88/04/36/344880436.db2.gz ANNUKPKCNJZFSG-JGVFFNPUSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H]1OCC[C@@H]1N(C)C(=O)C(C)(C)O ZINC000235318789 344881083 /nfs/dbraw/zinc/88/10/83/344881083.db2.gz CPXOTQCQABKKSI-YUMQZZPRSA-N 0 0 201.266 0.393 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H](CO)CCCO ZINC000005018738 344903269 /nfs/dbraw/zinc/90/32/69/344903269.db2.gz UBNNKNSFDFANKW-MRVPVSSYSA-N 0 0 219.281 0.645 10 0 BCAERN CCN(CC)c1ncc(C(=O)OC)c(=O)[nH]1 ZINC000300966260 537873143 /nfs/dbraw/zinc/87/31/43/537873143.db2.gz WGOIMFWQYODJHD-UHFFFAOYSA-N 0 0 225.248 0.815 10 0 BCAERN O=C(Cn1ncccc1=O)c1ccco1 ZINC000061403349 344929410 /nfs/dbraw/zinc/92/94/10/344929410.db2.gz CTBDLYKFVZTVBS-UHFFFAOYSA-N 0 0 204.185 0.719 10 0 BCAERN C[C@H](O)C(=O)c1c(Br)cnn1C ZINC000235543641 344937419 /nfs/dbraw/zinc/93/74/19/344937419.db2.gz IWKPMYDCUUPFSE-BYPYZUCNSA-N 0 0 233.065 0.746 10 0 BCAERN CCN(Cc1ccccn1)C(=O)[C@H]1CNC(=O)C1 ZINC000122327538 344954831 /nfs/dbraw/zinc/95/48/31/344954831.db2.gz AWLJAECSRYEWIH-SNVBAGLBSA-N 0 0 247.298 0.566 10 0 BCAERN CC(=O)[C@H](C)S(=O)(=O)[C@@H]1CCO[C@@H]1C ZINC000235631760 344960339 /nfs/dbraw/zinc/96/03/39/344960339.db2.gz GFZLXXIXTOHZRN-HRDYMLBCSA-N 0 0 220.290 0.556 10 0 BCAERN CCOC(=O)[C@H](Cn1ccc(C)n1)NC ZINC000070686408 537877358 /nfs/dbraw/zinc/87/73/58/537877358.db2.gz ZLMHREKXTREORO-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN C[NH2+][C@](C)(CCn1nccc1C)C(=O)[O-] ZINC000070687080 537877666 /nfs/dbraw/zinc/87/76/66/537877666.db2.gz CONQFJKINJUOOK-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN CCc1nc([C@@H]2CCSC2)c(N)n1N ZINC000224672553 344966015 /nfs/dbraw/zinc/96/60/15/344966015.db2.gz JPTGIBMRAPZPNF-ZCFIWIBFSA-N 0 0 212.322 0.962 10 0 BCAERN C[C@@H](C[N@@H+]1CCN(C)C[C@@H]1C)C(=O)[O-] ZINC000235593896 344950519 /nfs/dbraw/zinc/95/05/19/344950519.db2.gz QOMKLKJQRYFNRN-IUCAKERBSA-N 0 0 200.282 0.343 10 0 BCAERN C[C@H]1SCC[C@@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000235598420 344951072 /nfs/dbraw/zinc/95/10/72/344951072.db2.gz AGMIETRDGDPFHP-SVRRBLITSA-N 0 0 201.291 0.897 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@H]1CCCCO1 ZINC000061591293 345011122 /nfs/dbraw/zinc/01/11/22/345011122.db2.gz QFBQITRLNNPNIE-ZCFIWIBFSA-N 0 0 215.278 0.803 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@H]1CCOC1 ZINC000061591117 344978565 /nfs/dbraw/zinc/97/85/65/344978565.db2.gz DRHBKAUZZQTNHX-RXMQYKEDSA-N 0 0 201.251 0.270 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2NC[C@@]2(F)C1 ZINC000238184733 344984676 /nfs/dbraw/zinc/98/46/76/344984676.db2.gz BGSMRSVTXDUMBG-OIBJUYFYSA-N 0 0 216.256 0.917 10 0 BCAERN O=c1[nH][nH]c(=S)n1CC[C@H]1CCCO1 ZINC000061591427 345011990 /nfs/dbraw/zinc/01/19/90/345011990.db2.gz NJSUPJZOKXBILM-ZCFIWIBFSA-N 0 0 215.278 0.803 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@H]1CCCC[C@@H]1O ZINC000061591657 345008851 /nfs/dbraw/zinc/00/88/51/345008851.db2.gz ARQCNIQXLBXZMJ-WDSKDSINSA-N 0 0 215.278 0.710 10 0 BCAERN Cn1c(=O)[nH]nc1Sc1cccc(F)n1 ZINC000061592988 345009406 /nfs/dbraw/zinc/00/94/06/345009406.db2.gz IKBNVGWSOBXXCM-UHFFFAOYSA-N 0 0 226.236 0.794 10 0 BCAERN OC[C@H]1COCCN1c1ccnc(Cl)c1 ZINC000227689063 345045771 /nfs/dbraw/zinc/04/57/71/345045771.db2.gz CZKIBXSKRUJMCB-VIFPVBQESA-N 0 0 228.679 0.933 10 0 BCAERN C[C@]1(Cc2ccsc2)NC(=O)NC1=O ZINC000238457188 345049510 /nfs/dbraw/zinc/04/95/10/345049510.db2.gz ADJDRQWPIAGLBK-SECBINFHSA-N 0 0 210.258 0.889 10 0 BCAERN NS(=O)(=O)C[C@H]1CC[C@@H](C2CC2)O1 ZINC000715471948 537885021 /nfs/dbraw/zinc/88/50/21/537885021.db2.gz LDUGZGOBDSLXHV-SFYZADRCSA-N 0 0 205.279 0.233 10 0 BCAERN [NH3+][C@@H](Cc1c[nH]c2cnccc12)C(=O)[O-] ZINC000013512132 362513564 /nfs/dbraw/zinc/51/35/64/362513564.db2.gz IJMJEEWBYMCJQL-QMMMGPOBSA-N 0 0 205.217 0.517 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(F)c(O)c(F)c1 ZINC000044331780 345026694 /nfs/dbraw/zinc/02/66/94/345026694.db2.gz LGSSAULFHIPAEA-QMMMGPOBSA-N 0 0 231.198 0.713 10 0 BCAERN Cc1ccc(S(=O)(=O)C(=N)NO)cc1 ZINC000073630109 178821852 /nfs/dbraw/zinc/82/18/52/178821852.db2.gz GDIVIVZOKCDFNA-UHFFFAOYSA-N 0 0 214.246 0.682 10 0 BCAERN NC(=O)c1cc(=O)cc(OC(F)(F)F)[nH]1 ZINC000238615912 345091692 /nfs/dbraw/zinc/09/16/92/345091692.db2.gz STPOVYDZBBWXEO-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN Cc1ccc(S(=O)(=O)c2noc(N)n2)cc1 ZINC000026479474 178826511 /nfs/dbraw/zinc/82/65/11/178826511.db2.gz UALAVEBHJUFQET-UHFFFAOYSA-N 0 0 239.256 0.793 10 0 BCAERN O=C([C@H]1CCCCO1)N1CC[C@@H](CCO)C1 ZINC000162945823 133538811 /nfs/dbraw/zinc/53/88/11/133538811.db2.gz LVWVXQBWLOPFRZ-WDEREUQCSA-N 0 0 227.304 0.786 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])C[C@H](C)N(C)C1 ZINC000127185676 345162289 /nfs/dbraw/zinc/16/22/89/345162289.db2.gz IXNURTQTOXHQDK-WPRPVWTQSA-N 0 0 200.282 0.532 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCC[C@@H]2O1 ZINC000720883064 537889861 /nfs/dbraw/zinc/88/98/61/537889861.db2.gz IGHPGHVAJPERCD-CSMHCCOUSA-N 0 0 205.279 0.233 10 0 BCAERN Nc1cn(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)nn1 ZINC000720886459 537889987 /nfs/dbraw/zinc/88/99/87/537889987.db2.gz CCEJTGNQUYZMHB-CIUDSAMLSA-N 0 0 208.265 0.818 10 0 BCAERN CC(C)c1cnn(C[C@](C)([NH3+])C(=O)[O-])c1 ZINC000402125285 537890196 /nfs/dbraw/zinc/89/01/96/537890196.db2.gz MZXBQXGMQUYDMH-JTQLQIEISA-N 0 0 211.265 0.809 10 0 BCAERN CCc1cnn(C[C@@](C)([NH2+]C)C(=O)[O-])c1 ZINC000402031206 537890341 /nfs/dbraw/zinc/89/03/41/537890341.db2.gz WFPSUZPVCNCCRZ-SNVBAGLBSA-N 0 0 211.265 0.508 10 0 BCAERN Nc1cn(CCC(F)(F)Cl)c(=O)[nH]c1=O ZINC000402072303 537890510 /nfs/dbraw/zinc/89/05/10/537890510.db2.gz QTMYWANOSVMSDT-UHFFFAOYSA-N 0 0 239.609 0.753 10 0 BCAERN CS[C@@H]1CCC[C@@H]1NC(=O)[C@@H](C)[NH3+] ZINC000225494076 345156675 /nfs/dbraw/zinc/15/66/75/345156675.db2.gz UAHMGAOXHBAYMX-GJMOJQLCSA-N 0 0 202.323 0.734 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@H]1c1nccs1 ZINC000402609070 345253043 /nfs/dbraw/zinc/25/30/43/345253043.db2.gz SWSGHTDZPKARMK-RFZPGFLSSA-N 0 0 204.276 0.288 10 0 BCAERN Cn1cc(C=O)c(CN2CCOCC2)n1 ZINC000675053996 537890976 /nfs/dbraw/zinc/89/09/76/537890976.db2.gz MGFVZDFUMQJKKY-UHFFFAOYSA-N 0 0 209.249 0.065 10 0 BCAERN O=C1CN(c2ccnc(F)c2)CCCN1 ZINC000227645080 345260421 /nfs/dbraw/zinc/26/04/21/345260421.db2.gz SOJZBDRZIXXMOP-UHFFFAOYSA-N 0 0 209.224 0.547 10 0 BCAERN COC(=O)[C@H]1CCCCN1[C@H]1CCOC1 ZINC000131089676 345292429 /nfs/dbraw/zinc/29/24/29/345292429.db2.gz ZJLUCJDNMIOECV-VHSXEESVSA-N 0 0 213.277 0.803 10 0 BCAERN Nc1cc(Cl)cnc1N1CC[C@@H](O)C1 ZINC000148172085 345293062 /nfs/dbraw/zinc/29/30/62/345293062.db2.gz GVYQUVKKOQBPNK-SSDOTTSWSA-N 0 0 213.668 0.888 10 0 BCAERN O=C([O-])[C@H]1CS[C@]2(CC[N@@H+]3CCC[C@H]32)N1 ZINC000228019405 345293301 /nfs/dbraw/zinc/29/33/01/345293301.db2.gz ZJEKWLWZNDVWCW-WEDXCCLWSA-N 0 0 228.317 0.340 10 0 BCAERN CNC(=O)c1ccc(N[C@@H]2CCC[C@H]2O)nn1 ZINC000080606829 345345702 /nfs/dbraw/zinc/34/57/02/345345702.db2.gz SJSPXFKZFQERDM-VXNVDRBHSA-N 0 0 236.275 0.162 10 0 BCAERN CNC(=O)c1ccc(N[C@@H]2CCC[C@@H]2O)nn1 ZINC000080606825 345345871 /nfs/dbraw/zinc/34/58/71/345345871.db2.gz SJSPXFKZFQERDM-APPZFPTMSA-N 0 0 236.275 0.162 10 0 BCAERN COC(=O)c1cc(N[C@H]2CCO[C@H]2C)ncn1 ZINC000603335999 349926881 /nfs/dbraw/zinc/92/68/81/349926881.db2.gz XDEQNVAXVMLWCS-YUMQZZPRSA-N 0 0 237.259 0.853 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@@H]1CCCOC1 ZINC000133288644 345367987 /nfs/dbraw/zinc/36/79/87/345367987.db2.gz AYFDOTRDQAJQES-PHDIDXHHSA-N 0 0 200.263 0.197 10 0 BCAERN CCOCCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000132310149 345326914 /nfs/dbraw/zinc/32/69/14/345326914.db2.gz VPEJBJGFIQGAAA-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN Cc1ccc([C@@H]2C[C@H]2S(N)(=O)=O)o1 ZINC000402626050 345330002 /nfs/dbraw/zinc/33/00/02/345330002.db2.gz KSAKFGOHURTHBA-POYBYMJQSA-N 0 0 201.247 0.732 10 0 BCAERN C[C@]1(C(=O)NCc2ncc[nH]2)CCCC[NH2+]1 ZINC000159589925 345442638 /nfs/dbraw/zinc/44/26/38/345442638.db2.gz LXXJPGTUDXRJSA-LLVKDONJSA-N 0 0 222.292 0.558 10 0 BCAERN CNc1snnc1CSc1nc[nH]n1 ZINC000050833929 345492052 /nfs/dbraw/zinc/49/20/52/345492052.db2.gz AQFMILKVTVLUAL-UHFFFAOYSA-N 0 0 228.306 0.990 10 0 BCAERN Cc1[nH]nc(C(=O)NC[C@@H]2CCC[C@@H]2O)c1C ZINC000080975705 345457418 /nfs/dbraw/zinc/45/74/18/345457418.db2.gz LXQOWRCPCXSQSK-UWVGGRQHSA-N 0 0 237.303 0.917 10 0 BCAERN CCOC(=O)N1CCCC[C@@H]1C(N)=O ZINC000070224214 345530454 /nfs/dbraw/zinc/53/04/54/345530454.db2.gz YSFVGQXTNSFDKZ-SSDOTTSWSA-N 0 0 200.238 0.483 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000070228008 345540215 /nfs/dbraw/zinc/54/02/15/345540215.db2.gz RSCQJXJHIKAJSS-SFYZADRCSA-N 0 0 207.295 0.229 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000070228010 345540259 /nfs/dbraw/zinc/54/02/59/345540259.db2.gz RSCQJXJHIKAJSS-HTQZYQBOSA-N 0 0 207.295 0.229 10 0 BCAERN CS(=O)(=O)C1CC2(C1)NCCc1ccoc12 ZINC000716130183 537899476 /nfs/dbraw/zinc/89/94/76/537899476.db2.gz KMUQBRIIMFRJNO-UHFFFAOYSA-N 0 0 241.312 0.828 10 0 BCAERN Cc1cc(N)nn1CC(=O)N1CCCC1 ZINC000072338173 537902757 /nfs/dbraw/zinc/90/27/57/537902757.db2.gz FRVSUYFPFAEIQX-UHFFFAOYSA-N 0 0 208.265 0.396 10 0 BCAERN C[C@H](c1ccc[nH]1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253605842 345692333 /nfs/dbraw/zinc/69/23/33/345692333.db2.gz CWRGNUXMUJZJBV-PSASIEDQSA-N 0 0 223.276 0.434 10 0 BCAERN Cn1ncc(Cl)c1[C@H](O)c1cn[nH]c1 ZINC000306149312 537909209 /nfs/dbraw/zinc/90/92/09/537909209.db2.gz AGAVBNZJLAVLHO-MRVPVSSYSA-N 0 0 212.640 0.878 10 0 BCAERN COC(=O)[C@@H](C)N1CCS[C@@H](C)C1 ZINC000221544032 345759376 /nfs/dbraw/zinc/75/93/76/345759376.db2.gz FFMCXPYJOYNLTN-JGVFFNPUSA-N 0 0 203.307 0.985 10 0 BCAERN C#CC[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O ZINC000136153823 345806999 /nfs/dbraw/zinc/80/69/99/345806999.db2.gz DMDNXDAEVDCCAX-LBPRGKRZSA-N 0 0 242.278 0.537 10 0 BCAERN O=C1NC(=O)[C@@]2(CC[C@H](O)c3ccccc32)N1 ZINC000034090124 345816925 /nfs/dbraw/zinc/81/69/25/345816925.db2.gz XHMCUSLTEFYQTG-CABZTGNLSA-N 0 0 232.239 0.549 10 0 BCAERN O=C1NC(=O)[C@]2(CC[C@H](O)c3ccccc32)N1 ZINC000034090126 345817258 /nfs/dbraw/zinc/81/72/58/345817258.db2.gz XHMCUSLTEFYQTG-JOYOIKCWSA-N 0 0 232.239 0.549 10 0 BCAERN COC(=O)C1C(=O)N[C@@H](CC(C)C)C1=O ZINC000168713934 345821641 /nfs/dbraw/zinc/82/16/41/345821641.db2.gz LYCVHPFIPLWLQM-LURJTMIESA-N 0 0 213.233 0.516 10 0 BCAERN C[C@@](O)(C[C@@H]1CCNC1=O)C(F)(F)F ZINC000306207676 537911569 /nfs/dbraw/zinc/91/15/69/537911569.db2.gz ZBRDSVYSEAMELE-CAHLUQPWSA-N 0 0 211.183 0.826 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1ncccn1 ZINC000139686089 345800995 /nfs/dbraw/zinc/80/09/95/345800995.db2.gz IQMRYKMUVGNCPI-SECBINFHSA-N 0 0 241.316 0.963 10 0 BCAERN COc1cc2c(cc1OC)C(=CC(N)=O)NCC2 ZINC000167843502 345803047 /nfs/dbraw/zinc/80/30/47/345803047.db2.gz RUUDFUZVWHZDGD-YFHOEESVSA-N 0 0 248.282 0.676 10 0 BCAERN Cc1c(F)cccc1NC[C@H]([NH3+])C(=O)[O-] ZINC000235746156 345842813 /nfs/dbraw/zinc/84/28/13/345842813.db2.gz JHNIAAPPNTVIFD-QMMMGPOBSA-N 0 0 212.224 0.958 10 0 BCAERN COc1cc([C@H](O)c2cn[nH]c2)sn1 ZINC000306415282 537914774 /nfs/dbraw/zinc/91/47/74/537914774.db2.gz UXTOQZUCDVUKRG-MRVPVSSYSA-N 0 0 211.246 0.957 10 0 BCAERN [NH3+]CCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000219058878 345855742 /nfs/dbraw/zinc/85/57/42/345855742.db2.gz YXGCNZUSDPJPGS-WAYWQWQTSA-N 0 0 214.265 0.263 10 0 BCAERN CO[C@H]1CC[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000143104255 345864471 /nfs/dbraw/zinc/86/44/71/345864471.db2.gz XHUMGZABGNVWGH-HBNTYKKESA-N 0 0 246.259 0.633 10 0 BCAERN CCOC(=O)C[C@@]1(C(=O)OC)CCCC1=O ZINC000142941663 345864508 /nfs/dbraw/zinc/86/45/08/345864508.db2.gz OOJIGJITTMIGFA-NSHDSACASA-N 0 0 228.244 0.852 10 0 BCAERN Nc1cccc(OCCOCCOCCO)c1 ZINC000220479469 345861855 /nfs/dbraw/zinc/86/18/55/345861855.db2.gz BOACJNUCYCYHQJ-UHFFFAOYSA-N 0 0 241.287 0.673 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12COCC2(C)C ZINC000306188235 537913215 /nfs/dbraw/zinc/91/32/15/537913215.db2.gz UNBCDFCYDQTXQC-BDAKNGLRSA-N 0 0 220.652 0.920 10 0 BCAERN COC(=O)[C@H]1C[P@](=O)(OC)CCC1=O ZINC000034591016 345834558 /nfs/dbraw/zinc/83/45/58/345834558.db2.gz KTHWMPKWKLFGQX-DXRPGJJCSA-N 0 0 220.161 0.673 10 0 BCAERN COC(=O)[C@H]1C[P@@](=O)(OC)CCC1=O ZINC000034591018 345834714 /nfs/dbraw/zinc/83/47/14/345834714.db2.gz KTHWMPKWKLFGQX-MDAAJZPYSA-N 0 0 220.161 0.673 10 0 BCAERN Cc1cc(=O)n(CC[S@@](C)=O)cc1N ZINC000306573852 537915643 /nfs/dbraw/zinc/91/56/43/537915643.db2.gz HVFGMRPGCYLBEC-CQSZACIVSA-N 0 0 214.290 0.117 10 0 BCAERN OC[C@H]1O[C@H](c2ccccc2)OC[C@H]1O ZINC000143239731 345865377 /nfs/dbraw/zinc/86/53/77/345865377.db2.gz GUOMTMWCUMBRFX-GMTAPVOTSA-N 0 0 210.229 0.454 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]12COCC2(C)C ZINC000306749360 537916880 /nfs/dbraw/zinc/91/68/80/537916880.db2.gz HVAKQZYJFVWXNS-ZJUUUORDSA-N 0 0 200.234 0.744 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cccc(=O)[nH]1 ZINC000236567080 537918469 /nfs/dbraw/zinc/91/84/69/537918469.db2.gz KPEUTNYQQJJQKV-BDAKNGLRSA-N 0 0 236.271 0.408 10 0 BCAERN Cc1nsc(NC(=O)C(C)(C)O)n1 ZINC000235816479 345924722 /nfs/dbraw/zinc/92/47/22/345924722.db2.gz SUDOIQBYHRWEJJ-UHFFFAOYSA-N 0 0 201.251 0.556 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@@H]1c1nccs1 ZINC000402714599 345924775 /nfs/dbraw/zinc/92/47/75/345924775.db2.gz SWSGHTDZPKARMK-CRCLSJGQSA-N 0 0 204.276 0.288 10 0 BCAERN O=C(NC1CC(CO)C1)c1cn2ccccc2n1 ZINC000620887673 345953564 /nfs/dbraw/zinc/95/35/64/345953564.db2.gz ICSYZLHAVLUEGA-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN Cc1ccc(C(=O)N2CC=CCN2)nn1 ZINC000628219913 345954291 /nfs/dbraw/zinc/95/42/91/345954291.db2.gz DCBWFEMNLPPPAK-UHFFFAOYSA-N 0 0 204.233 0.302 10 0 BCAERN NNCc1ccc(Br)cn1 ZINC000061861437 345961410 /nfs/dbraw/zinc/96/14/10/345961410.db2.gz MIVXLSVOKGFSDH-UHFFFAOYSA-N 0 0 202.055 0.807 10 0 BCAERN O=C(Cc1ccc(O)cc1)N1CC=CCN1 ZINC000628222954 345962768 /nfs/dbraw/zinc/96/27/68/345962768.db2.gz LTBFKTXJRKHDMD-UHFFFAOYSA-N 0 0 218.256 0.838 10 0 BCAERN O=C([C@H]1CC12CCOCC2)N1CC=CCN1 ZINC000628223074 345962772 /nfs/dbraw/zinc/96/27/72/345962772.db2.gz QHGDIBKRVJSHGV-SNVBAGLBSA-N 0 0 222.288 0.706 10 0 BCAERN C[C@H]1C[C@H](C(=O)NC2CC(CO)C2)CO1 ZINC000620882416 345933561 /nfs/dbraw/zinc/93/35/61/345933561.db2.gz NGGJROOILATODE-FMLYDFSMSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NC2CC(CO)C2)CO1 ZINC000620882419 345933609 /nfs/dbraw/zinc/93/36/09/345933609.db2.gz NGGJROOILATODE-RJQCTPFPSA-N 0 0 213.277 0.299 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12C[C@H](C)O[C@@H]2C ZINC000307507502 537923646 /nfs/dbraw/zinc/92/36/46/537923646.db2.gz ZNHZNGYMWZTECA-ODHVRURNSA-N 0 0 200.234 0.884 10 0 BCAERN Cc1nccn1[C@@H](C)C[C@](C)([NH3+])C(=O)[O-] ZINC000082800231 537924442 /nfs/dbraw/zinc/92/44/42/537924442.db2.gz INAFNQDCEFLCKR-XVKPBYJWSA-N 0 0 211.265 0.945 10 0 BCAERN CCn1c(C)nnc1CN(C)C(C)(C)CO ZINC000605575178 345969072 /nfs/dbraw/zinc/96/90/72/345969072.db2.gz YGEHKIWKVPKKKP-UHFFFAOYSA-N 0 0 226.324 0.809 10 0 BCAERN CN1C[C@@H](CNC(=O)C2CCCC2)CC1=O ZINC000074862904 345995663 /nfs/dbraw/zinc/99/56/63/345995663.db2.gz POTJDOYTDWULSV-SECBINFHSA-N 0 0 224.304 0.771 10 0 BCAERN Cc1nccnc1CSC[C@H](O)CO ZINC000601078660 346019928 /nfs/dbraw/zinc/01/99/28/346019928.db2.gz OFWLBTHKIQNRBS-MRVPVSSYSA-N 0 0 214.290 0.371 10 0 BCAERN CN1C[C@H](CNC(=O)c2ccncc2)CC1=O ZINC000074863054 346001413 /nfs/dbraw/zinc/00/14/13/346001413.db2.gz KALSAYJMBQLDDQ-VIFPVBQESA-N 0 0 233.271 0.290 10 0 BCAERN NS(=O)(=O)c1c[nH]c2c1cccc2O ZINC000669372175 537948172 /nfs/dbraw/zinc/94/81/72/537948172.db2.gz KULFOTZBOGIQHY-UHFFFAOYSA-N 0 0 212.230 0.521 10 0 BCAERN COC(=O)c1n[nH]nc1-c1c[nH]cc1C ZINC000685953187 537943147 /nfs/dbraw/zinc/94/31/47/537943147.db2.gz HHJDCBMFVMNTCF-UHFFFAOYSA-N 0 0 206.205 0.895 10 0 BCAERN CCOC(=O)[C@H]1C(=O)CC[C@@H]1C(=O)OCC ZINC000149934539 346165055 /nfs/dbraw/zinc/16/50/55/346165055.db2.gz HSRINSDQWXZVKU-IONNQARKSA-N 0 0 228.244 0.708 10 0 BCAERN C[C@H](C(=O)N1CC=CCN1)n1cccn1 ZINC000628224998 346171760 /nfs/dbraw/zinc/17/17/60/346171760.db2.gz INENTLSUQBITHS-SECBINFHSA-N 0 0 206.249 0.347 10 0 BCAERN C[C@@H](c1ccc2c(c1)OCO2)S(N)(=O)=O ZINC000669375567 537954715 /nfs/dbraw/zinc/95/47/15/537954715.db2.gz NJGAJQVCAXEWQL-LURJTMIESA-N 0 0 229.257 0.765 10 0 BCAERN C[C@H](Cc1ccsc1)S(N)(=O)=O ZINC000669375220 537953464 /nfs/dbraw/zinc/95/34/64/537953464.db2.gz GMPPTRKHOKVYSP-ZCFIWIBFSA-N 0 0 205.304 0.968 10 0 BCAERN O=C(c1n[nH]c2c1CCCC2)N1CC=CCN1 ZINC000628225720 346177191 /nfs/dbraw/zinc/17/71/91/346177191.db2.gz LVDJBWQKMDOSHV-UHFFFAOYSA-N 0 0 232.287 0.805 10 0 BCAERN O=C(CCn1cccn1)N1CC=CCN1 ZINC000628226085 346177201 /nfs/dbraw/zinc/17/72/01/346177201.db2.gz ZOYJVHRXBYCBLK-UHFFFAOYSA-N 0 0 206.249 0.176 10 0 BCAERN COC(=O)Cc1c[nH]c(=S)[nH]c1=O ZINC000034133509 346204654 /nfs/dbraw/zinc/20/46/54/346204654.db2.gz DGRUIWRQODIJRI-UHFFFAOYSA-N 0 0 200.219 0.148 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCCC12CCOCC2 ZINC000669375477 537956243 /nfs/dbraw/zinc/95/62/43/537956243.db2.gz LLSMRBRVMBZFDT-SECBINFHSA-N 0 0 233.333 0.885 10 0 BCAERN Cn1c(=S)[nH]nc1N1CCCOCC1 ZINC000061920715 346180040 /nfs/dbraw/zinc/18/00/40/346180040.db2.gz GSAODILJPOCNIQ-UHFFFAOYSA-N 0 0 214.294 0.704 10 0 BCAERN Cn1nnc(Br)c1CCCO ZINC000236079137 346189590 /nfs/dbraw/zinc/18/95/90/346189590.db2.gz YMOOXIDHCYWBAH-UHFFFAOYSA-N 0 0 220.070 0.503 10 0 BCAERN Cn1nnc(Br)c1C[C@@H]1CO1 ZINC000236079464 346189691 /nfs/dbraw/zinc/18/96/91/346189691.db2.gz ISUPSFPXWIJXAR-SCSAIBSYSA-N 0 0 218.054 0.519 10 0 BCAERN Cn1nc(-c2cc[nH]c(=O)c2)[nH]c1=S ZINC000236093049 346191096 /nfs/dbraw/zinc/19/10/96/346191096.db2.gz MHYUUGFFOHWKID-UHFFFAOYSA-N 0 0 208.246 0.459 10 0 BCAERN CO[C@H]1CCC[C@@H](S(N)(=O)=O)CC1 ZINC000669375517 537955144 /nfs/dbraw/zinc/95/51/44/537955144.db2.gz MLXDTPJLLDALFL-JGVFFNPUSA-N 0 0 207.295 0.623 10 0 BCAERN Cn1nnc(Br)c1[C@H](N)C(F)F ZINC000236129303 346193924 /nfs/dbraw/zinc/19/39/24/346193924.db2.gz SZHLBRKAXWITJU-REOHCLBHSA-N 0 0 241.039 0.843 10 0 BCAERN Cc1cccc(C(=O)CN2CCNC(=O)[C@@H]2C)c1 ZINC000104143744 179003824 /nfs/dbraw/zinc/00/38/24/179003824.db2.gz RUGJBUVERRAMER-NSHDSACASA-N 0 0 246.310 0.998 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCC[C@H](OC)C1 ZINC000669375627 537957432 /nfs/dbraw/zinc/95/74/32/537957432.db2.gz OXMQBAKVQYRKFY-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CCO[C@@H]1CCC[C@@H](S(N)(=O)=O)C1 ZINC000669375774 537957678 /nfs/dbraw/zinc/95/76/78/537957678.db2.gz UHJWSHIRVZFOEZ-HTQZYQBOSA-N 0 0 207.295 0.623 10 0 BCAERN CNS(=O)(=O)[C@H](C)CC(C)(C)OC ZINC000669375929 537957691 /nfs/dbraw/zinc/95/76/91/537957691.db2.gz YVQSQSDWYSZDQR-SSDOTTSWSA-N 0 0 209.311 0.739 10 0 BCAERN COc1cc(F)cc(CS(N)(=O)=O)c1 ZINC000669375773 537957865 /nfs/dbraw/zinc/95/78/65/537957865.db2.gz UGVYDUIBYSPYIG-UHFFFAOYSA-N 0 0 219.237 0.623 10 0 BCAERN Nc1ncnc(NC2(CO)CC2)c1Cl ZINC000236390134 346233710 /nfs/dbraw/zinc/23/37/10/346233710.db2.gz OZOOTDKYEQGMAX-UHFFFAOYSA-N 0 0 214.656 0.649 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1nccnc1C ZINC000669375866 537958318 /nfs/dbraw/zinc/95/83/18/537958318.db2.gz XJBACXYCPJOXSY-ZETCQYMHSA-N 0 0 215.278 0.395 10 0 BCAERN CNS(=O)(=O)[C@H]1CC(C)(C)OC1(C)C ZINC000669375643 537958376 /nfs/dbraw/zinc/95/83/76/537958376.db2.gz PLHMJUYDGQHANP-ZETCQYMHSA-N 0 0 221.322 0.882 10 0 BCAERN NC(=O)[C@H]1CCN(c2ccc(C=O)s2)C1 ZINC000236284502 346220325 /nfs/dbraw/zinc/22/03/25/346220325.db2.gz OMPRQBUWYPGFTJ-ZETCQYMHSA-N 0 0 224.285 0.872 10 0 BCAERN Nc1ccn(C[C@@H]2C[C@H]3COC[C@H]3O2)n1 ZINC000724588362 537956554 /nfs/dbraw/zinc/95/65/54/537956554.db2.gz ZMIQWGUPLIHBBF-XHNCKOQMSA-N 0 0 209.249 0.269 10 0 BCAERN NS(=O)(=O)[C@@H]1CC[C@H]2COCC[C@@H]2C1 ZINC000669375779 537958767 /nfs/dbraw/zinc/95/87/67/537958767.db2.gz UHOMHRCBBRBEEP-HRDYMLBCSA-N 0 0 219.306 0.480 10 0 BCAERN Cc1cccc(C(=O)N2CCNC(=O)[C@H]2C)c1N ZINC000104139212 179009581 /nfs/dbraw/zinc/00/95/81/179009581.db2.gz SLKYYRDODCTSNZ-SECBINFHSA-N 0 0 247.298 0.538 10 0 BCAERN CNS(=O)(=O)[C@@H](C)C[C@@H]1CCCO1 ZINC000669376311 537961500 /nfs/dbraw/zinc/96/15/00/537961500.db2.gz NGDLHCRAQFYYAW-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)C[C@]12CCC[C@@H]1OCC2 ZINC000669376231 537961645 /nfs/dbraw/zinc/96/16/45/537961645.db2.gz KUFIKDHAILANBS-DTWKUNHWSA-N 0 0 219.306 0.495 10 0 BCAERN CNS(=O)(=O)C[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000669376198 537961723 /nfs/dbraw/zinc/96/17/23/537961723.db2.gz JKYYDLRJKLXLNS-HLTSFMKQSA-N 0 0 203.307 0.972 10 0 BCAERN O=C1CCC(=O)N1Cc1ccc(Cl)nn1 ZINC000167416642 346245887 /nfs/dbraw/zinc/24/58/87/346245887.db2.gz QKMZRJQWEBUVDM-UHFFFAOYSA-N 0 0 225.635 0.779 10 0 BCAERN O=Cc1c[nH]c([C@@H]2CCS(=O)(=O)C2)n1 ZINC000167421848 346246456 /nfs/dbraw/zinc/24/64/56/346246456.db2.gz QGDKJXADFRBPJO-ZCFIWIBFSA-N 0 0 214.246 0.124 10 0 BCAERN O=C1CCOC[C@H]1C[C@H](O)C(F)(F)F ZINC000236517447 346247316 /nfs/dbraw/zinc/24/73/16/346247316.db2.gz PHVGQNFMPQDHOO-VDTYLAMSSA-N 0 0 212.167 0.905 10 0 BCAERN COC(=O)c1ncn(-c2nsnc2Cl)n1 ZINC000167442560 346247880 /nfs/dbraw/zinc/24/78/80/346247880.db2.gz VNHFIGXDIRBRGA-UHFFFAOYSA-N 0 0 245.651 0.559 10 0 BCAERN O=Cc1cccnc1N1CCC[C@H](O)C1 ZINC000236562499 346250931 /nfs/dbraw/zinc/25/09/31/346250931.db2.gz UAAUGCXIPLEABW-JTQLQIEISA-N 0 0 206.245 0.855 10 0 BCAERN CNS(=O)(=O)Cc1cnccc1C ZINC000669375949 537959945 /nfs/dbraw/zinc/95/99/45/537959945.db2.gz ZQODPPMFRGUTQT-UHFFFAOYSA-N 0 0 200.263 0.439 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCC[C@@H](OC)CC1 ZINC000669376186 537960644 /nfs/dbraw/zinc/96/06/44/537960644.db2.gz IVRWMAMEWSNZBP-RKDXNWHRSA-N 0 0 221.322 0.883 10 0 BCAERN CC(=O)C[C@H]1CCCCCN1S(N)(=O)=O ZINC000167496397 346255514 /nfs/dbraw/zinc/25/55/14/346255514.db2.gz POIGCFFEWPYINU-SECBINFHSA-N 0 0 234.321 0.414 10 0 BCAERN CNS(=O)(=O)C[C@@]12CCC[C@@H]1OCC2 ZINC000669376232 537960847 /nfs/dbraw/zinc/96/08/47/537960847.db2.gz KUFIKDHAILANBS-IUCAKERBSA-N 0 0 219.306 0.495 10 0 BCAERN Cc1cccc(C(=O)NCCC(N)=O)c1N ZINC000036746676 179015833 /nfs/dbraw/zinc/01/58/33/179015833.db2.gz OSNARQXGWHOOSJ-UHFFFAOYSA-N 0 0 221.260 0.182 10 0 BCAERN Cc1c(N)cnn1CCO[C@@H]1CCOC1 ZINC000724977799 537967099 /nfs/dbraw/zinc/96/70/99/537967099.db2.gz YCMJBVDPSDUZDB-SECBINFHSA-N 0 0 211.265 0.579 10 0 BCAERN COCCC(=O)NCC[C@](C)([NH3+])C(F)F ZINC000669378464 537969122 /nfs/dbraw/zinc/96/91/22/537969122.db2.gz GVJPFBWNODBSAA-VIFPVBQESA-N 0 0 224.251 0.512 10 0 BCAERN O=C([O-])[C@@H]1COCCN1[C@@H]1CCCSC1 ZINC000227793055 346340310 /nfs/dbraw/zinc/34/03/10/346340310.db2.gz CXJXBXPKNMBWQS-BDAKNGLRSA-N 0 0 231.317 0.667 10 0 BCAERN Cc1cnc([C@@H]2CC[N@@H+](C)C2)nc1C(=O)[O-] ZINC000669378659 537970784 /nfs/dbraw/zinc/97/07/84/537970784.db2.gz LMNJHMRKYYAZCL-MRVPVSSYSA-N 0 0 221.260 0.902 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H](O)C1(C)C ZINC000381583882 346386733 /nfs/dbraw/zinc/38/67/33/346386733.db2.gz BFLRVCXUTIOWKQ-UTLUCORTSA-N 0 0 227.304 0.783 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@@]2(CCO[C@H](C)C2)N1 ZINC000669379254 537977003 /nfs/dbraw/zinc/97/70/03/537977003.db2.gz ARUDFFFRRYYOHP-WCABBAIRSA-N 0 0 229.276 0.433 10 0 BCAERN N[C@@H]1C[NH2+]CC[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000725241210 537977997 /nfs/dbraw/zinc/97/79/97/537977997.db2.gz CEIUXFACAGSEQW-GHMZBOCLSA-N 0 0 220.272 0.789 10 0 BCAERN C[C@H](Cn1cc(S(C)(=O)=O)cn1)C(N)=S ZINC000725242160 537980224 /nfs/dbraw/zinc/98/02/24/537980224.db2.gz JWDRBZYYRQZOEA-ZCFIWIBFSA-N 0 0 247.345 0.209 10 0 BCAERN CC(C)[C@H](C)C(=O)NCC[C@H](O)CO ZINC000725242007 537980506 /nfs/dbraw/zinc/98/05/06/537980506.db2.gz ZTKXBOIHZXLRBK-IUCAKERBSA-N 0 0 203.282 0.138 10 0 BCAERN O=C1NCCN1C[C@H]1CSCCS1 ZINC000229662327 346449491 /nfs/dbraw/zinc/44/94/91/346449491.db2.gz HGIGUDZUZNQKRA-ZETCQYMHSA-N 0 0 218.347 0.860 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2O)O1 ZINC000246021555 346456610 /nfs/dbraw/zinc/45/66/10/346456610.db2.gz VOFXRCCEKMGIAN-XFWSIPNHSA-N 0 0 213.277 0.584 10 0 BCAERN CCNC(=O)CN1CCS[C@@H](C)C1 ZINC000170901791 346475778 /nfs/dbraw/zinc/47/57/78/346475778.db2.gz YHYFSOIVRQFWBD-QMMMGPOBSA-N 0 0 202.323 0.560 10 0 BCAERN COC(=O)[C@@H](C)NCc1nc(CO)cs1 ZINC000669379949 537982125 /nfs/dbraw/zinc/98/21/25/537982125.db2.gz NFJVMNCCPMXKEZ-ZCFIWIBFSA-N 0 0 230.289 0.287 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1OC2CCC1CC2 ZINC000636409188 346487671 /nfs/dbraw/zinc/48/76/71/346487671.db2.gz HABWWWIHQUOLDB-JECWYVHBSA-N 0 0 227.264 0.128 10 0 BCAERN CC[C@@H](C(C)=O)n1cc(S(C)(=O)=O)cn1 ZINC000725242260 537983163 /nfs/dbraw/zinc/98/31/63/537983163.db2.gz QCLDNJHRXHCPBZ-VIFPVBQESA-N 0 0 230.289 0.827 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N[C@H]1CCNC1=O ZINC000621036897 346555859 /nfs/dbraw/zinc/55/58/59/346555859.db2.gz URYOYNPDFVDOGK-YIZRAAEISA-N 0 0 210.277 0.427 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)N[C@H](C)CO ZINC000035599707 179120406 /nfs/dbraw/zinc/12/04/06/179120406.db2.gz LWTUQWCFITZPGM-MRVPVSSYSA-N 0 0 244.316 0.236 10 0 BCAERN NNS(=O)(=O)c1cc(F)ccc1Cl ZINC000164726857 346620096 /nfs/dbraw/zinc/62/00/96/346620096.db2.gz BLAUNRFTEKAHPM-UHFFFAOYSA-N 0 0 224.644 0.631 10 0 BCAERN NS(=O)(=O)Nc1c(F)cccc1F ZINC000163923993 346582578 /nfs/dbraw/zinc/58/25/78/346582578.db2.gz SETFBTKDKBHSAK-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN NS(=O)(=O)Nc1ccc2[nH]ccc2c1 ZINC000163920041 346582596 /nfs/dbraw/zinc/58/25/96/346582596.db2.gz GGTZSNUFRMSPFH-UHFFFAOYSA-N 0 0 211.246 0.783 10 0 BCAERN NS(=O)(=O)Nc1ccc(F)cc1F ZINC000163922423 346582867 /nfs/dbraw/zinc/58/28/67/346582867.db2.gz VSZDAFHPAPCRQD-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN COc1ccc(NS(N)(=O)=O)c(C)c1 ZINC000163929551 346583599 /nfs/dbraw/zinc/58/35/99/346583599.db2.gz XZGHOYGOQAOSPR-UHFFFAOYSA-N 0 0 216.262 0.619 10 0 BCAERN Cc1cccc(N2CC[C@@](O)(c3cn[nH]n3)C2)n1 ZINC000284548161 179122866 /nfs/dbraw/zinc/12/28/66/179122866.db2.gz NNBXAVHDSNPRHW-LBPRGKRZSA-N 0 0 245.286 0.606 10 0 BCAERN C[C@@H]1COC[C@H](C)N1Cc1ncnn1C ZINC000177288755 346594658 /nfs/dbraw/zinc/59/46/58/346594658.db2.gz BFOPYBTUGWPHIC-DTORHVGOSA-N 0 0 210.281 0.424 10 0 BCAERN CCNC(=S)NCc1nc(C)no1 ZINC000164273241 346597565 /nfs/dbraw/zinc/59/75/65/346597565.db2.gz SZDKPTONBWNCNX-UHFFFAOYSA-N 0 0 200.267 0.362 10 0 BCAERN COC(=O)[C@@H]1OC12CCC(OC)CC2 ZINC000164347672 346601361 /nfs/dbraw/zinc/60/13/61/346601361.db2.gz CIRGDBGRDWTSJP-ZCUBBSJVSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1cccc(NC(=O)C2=NNC(=O)CC2)n1 ZINC000035133936 179126427 /nfs/dbraw/zinc/12/64/27/179126427.db2.gz HCABCEHVVDNFSD-UHFFFAOYSA-N 0 0 232.243 0.595 10 0 BCAERN CC(C)(CO)Cn1cc(S(C)(=O)=O)cn1 ZINC000725242278 537984203 /nfs/dbraw/zinc/98/42/03/537984203.db2.gz RDJDHJZXIAGIHV-UHFFFAOYSA-N 0 0 232.305 0.305 10 0 BCAERN Cc1cccc(N)c1C(=O)N1CCN(C)CC1 ZINC000019255459 179119656 /nfs/dbraw/zinc/11/96/56/179119656.db2.gz RUYDAPAKUYDGCQ-UHFFFAOYSA-N 0 0 233.315 0.965 10 0 BCAERN Cc1cccc(N)c1C(=O)N1CC[C@@H](O)C1 ZINC000061707157 179119899 /nfs/dbraw/zinc/11/98/99/179119899.db2.gz OPPJHXKCXNOZLT-SECBINFHSA-N 0 0 220.272 0.784 10 0 BCAERN NC(=O)[C@H](N)c1cncc(Br)c1 ZINC000166179587 346667162 /nfs/dbraw/zinc/66/71/62/346667162.db2.gz ZHYCGHVFPODPON-ZCFIWIBFSA-N 0 0 230.065 0.329 10 0 BCAERN CNc1nnc(C2(C(=O)OC)CC2)n1C ZINC000164769579 346624887 /nfs/dbraw/zinc/62/48/87/346624887.db2.gz SJOVTMFOZBJYRH-UHFFFAOYSA-N 0 0 210.237 0.061 10 0 BCAERN CC(C)C(=O)N1CCCn2ncc(N)c21 ZINC000669379994 537985225 /nfs/dbraw/zinc/98/52/25/537985225.db2.gz ODMNYFMMRFKMGE-UHFFFAOYSA-N 0 0 208.265 0.858 10 0 BCAERN N[C@@H](CNC(=O)C1CCOCC1)C(F)(F)F ZINC000669380080 537985482 /nfs/dbraw/zinc/98/54/82/537985482.db2.gz IFKDQHPBNOFDDW-ZETCQYMHSA-N 0 0 240.225 0.419 10 0 BCAERN N[C@H](CNC(=O)C1CCOCC1)C(F)(F)F ZINC000669380079 537985606 /nfs/dbraw/zinc/98/56/06/537985606.db2.gz IFKDQHPBNOFDDW-SSDOTTSWSA-N 0 0 240.225 0.419 10 0 BCAERN c1nncn1-c1ccc(-n2cnnc2)cc1 ZINC000169430622 346759718 /nfs/dbraw/zinc/75/97/18/346759718.db2.gz YLVOERRBUWBZGC-UHFFFAOYSA-N 0 0 212.216 0.848 10 0 BCAERN C[C@H]1C[C@H]1Nc1ncc(S(N)(=O)=O)s1 ZINC000301177457 187371701 /nfs/dbraw/zinc/37/17/01/187371701.db2.gz XFQVSIRTUXQNHG-CRCLSJGQSA-N 0 0 233.318 0.611 10 0 BCAERN CCCC[C@H](C(=O)OC)N1CCOC[C@@H]1CO ZINC000168265172 346731903 /nfs/dbraw/zinc/73/19/03/346731903.db2.gz RIRGIBKDDSIKKZ-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN C[C@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1CO ZINC000168261688 346731908 /nfs/dbraw/zinc/73/19/08/346731908.db2.gz TZFIUXUVSQMITE-ZJUUUORDSA-N 0 0 245.319 0.410 10 0 BCAERN Cn1cnc2c1[C@H](c1csnn1)NCC2 ZINC000725242757 537985745 /nfs/dbraw/zinc/98/57/45/537985745.db2.gz QHOIUCUIQDKWBI-QMMMGPOBSA-N 0 0 221.289 0.507 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CN1CCCCC1=O ZINC000170807418 346796840 /nfs/dbraw/zinc/79/68/40/346796840.db2.gz XHIQVXRJWFSRKB-BDAKNGLRSA-N 0 0 210.277 0.524 10 0 BCAERN Cc1cccc(OCCN2CCNC2=O)c1N ZINC000035283526 179166571 /nfs/dbraw/zinc/16/65/71/179166571.db2.gz GXNZXHIYZINCIF-UHFFFAOYSA-N 0 0 235.287 0.981 10 0 BCAERN COC(=O)[C@H]1CO[C@]2(C[C@@H](C)O[C@@H](C)C2)N1 ZINC000669380395 537986843 /nfs/dbraw/zinc/98/68/43/537986843.db2.gz LXILMLUATLTEOZ-LOKLDPHHSA-N 0 0 229.276 0.432 10 0 BCAERN Cc1cccc(O[C@H](C)C(=O)NC(N)=O)c1N ZINC000035283466 179175292 /nfs/dbraw/zinc/17/52/92/179175292.db2.gz ZEIYSCIIFIXONF-SSDOTTSWSA-N 0 0 237.259 0.539 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@@H](C)C(C)=O ZINC000039271078 347190042 /nfs/dbraw/zinc/19/00/42/347190042.db2.gz PLDXBVOWNZNRQP-ZETCQYMHSA-N 0 0 230.260 0.954 10 0 BCAERN CC(C)(O)C[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844122 347181620 /nfs/dbraw/zinc/18/16/20/347181620.db2.gz LBWGEIJZQBLBKF-UHFFFAOYSA-N 0 0 215.293 0.944 10 0 BCAERN C[C@@H](C(N)=O)[NH+]1CCC(C)(C(=O)[O-])CC1 ZINC000062844171 347182153 /nfs/dbraw/zinc/18/21/53/347182153.db2.gz UKNVDOWSNUVACL-ZETCQYMHSA-N 0 0 214.265 0.047 10 0 BCAERN Cn1c(=O)cc(NO)n(-c2ccccc2)c1=O ZINC000039216818 347185829 /nfs/dbraw/zinc/18/58/29/347185829.db2.gz BANIVMUQHFVBHX-UHFFFAOYSA-N 0 0 233.227 0.337 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](O)C(C)(C)C1 ZINC000388163723 347219384 /nfs/dbraw/zinc/21/93/84/347219384.db2.gz JGBJAHMUPMZPID-UTLUCORTSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](O)C(C)(C)C1 ZINC000388163717 347219546 /nfs/dbraw/zinc/21/95/46/347219546.db2.gz JGBJAHMUPMZPID-BBBLOLIVSA-N 0 0 227.304 0.641 10 0 BCAERN CC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1 ZINC000118362193 347232410 /nfs/dbraw/zinc/23/24/10/347232410.db2.gz LKDPJIGWTPEUEZ-UHFFFAOYSA-N 0 0 219.200 0.057 10 0 BCAERN C[C@@H]([C@H](O)C1=CCCC1)S(C)(=O)=O ZINC000167830885 347243239 /nfs/dbraw/zinc/24/32/39/347243239.db2.gz YENLOUVZUNKCKH-CBAPKCEASA-N 0 0 204.291 0.891 10 0 BCAERN CO[C@@H]([C@@H](C)NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000388278629 347286619 /nfs/dbraw/zinc/28/66/19/347286619.db2.gz KOGXHPGXNGFGSR-ZOFUNIGCSA-N 0 0 240.303 0.052 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N1CC[C@@H](O)C1 ZINC000188690667 347287358 /nfs/dbraw/zinc/28/73/58/347287358.db2.gz SEZFIQSHMRTXQW-BBBLOLIVSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CC[C@@H](O)C1 ZINC000188690649 347287989 /nfs/dbraw/zinc/28/79/89/347287989.db2.gz SEZFIQSHMRTXQW-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)c1ccon1 ZINC000188874835 347291410 /nfs/dbraw/zinc/29/14/10/347291410.db2.gz LFQQWXSBKZDYQX-ZETCQYMHSA-N 0 0 223.232 0.025 10 0 BCAERN C[N@H+]([C@@H]1CCOC1)[C@H]1CCC[C@@H]1C(=O)[O-] ZINC000250391556 362802881 /nfs/dbraw/zinc/80/28/81/362802881.db2.gz KXLCUZJXWLHLEZ-UTLUCORTSA-N 0 0 213.277 0.960 10 0 BCAERN COC(=O)[C@@H]1CN(C[C@H]2CCCO2)CCC1=O ZINC000250433284 362805246 /nfs/dbraw/zinc/80/52/46/362805246.db2.gz UUNZXGQVKWNLRC-NXEZZACHSA-N 0 0 241.287 0.229 10 0 BCAERN Nc1ccc([C@]23C[C@H]2C(=O)NC3=O)cc1 ZINC000013821326 362809608 /nfs/dbraw/zinc/80/96/08/362809608.db2.gz SGGCPUGLXWOPAP-GZMMTYOYSA-N 0 0 202.213 0.183 10 0 BCAERN O=S1(=O)CC2(C1)NCCc1sccc12 ZINC000725242913 537988297 /nfs/dbraw/zinc/98/82/97/537988297.db2.gz XDRCYBRHBQCQMU-UHFFFAOYSA-N 0 0 229.326 0.518 10 0 BCAERN CCCC(=O)OC[C@@H]1OC(=O)CS1 ZINC000021992111 168570280 /nfs/dbraw/zinc/57/02/80/168570280.db2.gz UHTGOHGMLQZWAT-MRVPVSSYSA-N 0 0 204.247 0.946 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncnc3c2CCC3)C1 ZINC000310904055 347326903 /nfs/dbraw/zinc/32/69/03/347326903.db2.gz WSQZWPDZQKKUSM-UWVGGRQHSA-N 0 0 249.314 0.551 10 0 BCAERN O=C([O-])C[C@@H]1CCC[N@H+]1[C@H]1CCC[C@H]1O ZINC000250664805 362816057 /nfs/dbraw/zinc/81/60/57/362816057.db2.gz RNUPDXSVLVNGMO-LPEHRKFASA-N 0 0 213.277 0.839 10 0 BCAERN CN1CC[C@H]([N@@H+]2CCC[C@]2(C)C(=O)[O-])C1 ZINC000250782299 362821217 /nfs/dbraw/zinc/82/12/17/362821217.db2.gz DNSCVLSSMQUJGI-GXSJLCMTSA-N 0 0 212.293 0.630 10 0 BCAERN CCOC(=O)Cn1nnc(C)c1[Si](C)(C)C ZINC000203752622 347440031 /nfs/dbraw/zinc/44/00/31/347440031.db2.gz NUHJKDAHUHHQGQ-UHFFFAOYSA-N 0 0 241.367 0.695 10 0 BCAERN COC(=O)[C@H](C)n1nnc([Si](C)(C)C)c1C ZINC000203751143 347440040 /nfs/dbraw/zinc/44/00/40/347440040.db2.gz DJVZYVIBOZRNJD-QMMMGPOBSA-N 0 0 241.367 0.866 10 0 BCAERN C[N@H+]([C@@H]1CCC[C@H]1O)C(C)(C)C(=O)[O-] ZINC000251013721 362831273 /nfs/dbraw/zinc/83/12/73/362831273.db2.gz ALIZGPPOLFHTML-HTQZYQBOSA-N 0 0 201.266 0.695 10 0 BCAERN CNC(=O)[C@H](C)[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000251022081 362833928 /nfs/dbraw/zinc/83/39/28/362833928.db2.gz DRTDTYGVENZFEQ-OIBJUYFYSA-N 0 0 214.265 0.060 10 0 BCAERN OC[C@@H]1COCCN1c1nccnc1Cl ZINC000159130855 347477128 /nfs/dbraw/zinc/47/71/28/347477128.db2.gz FSTODRVMEGHJRG-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN N[C@H](CNC(=O)CC1CC1)C(F)(F)F ZINC000669380435 537990514 /nfs/dbraw/zinc/99/05/14/537990514.db2.gz NGPUXXRBFCVACG-ZCFIWIBFSA-N 0 0 210.199 0.792 10 0 BCAERN COc1cccc(NC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000616945475 347515192 /nfs/dbraw/zinc/51/51/92/347515192.db2.gz YNFIWYYAVFQAKP-ZETCQYMHSA-N 0 0 235.243 0.165 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000616973964 347544713 /nfs/dbraw/zinc/54/47/13/347544713.db2.gz FLOVPORKMWOUAT-BZNPZCIMSA-N 0 0 208.261 0.037 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CC2CCC1CC2 ZINC000616957697 347531486 /nfs/dbraw/zinc/53/14/86/347531486.db2.gz VYZJMAQAMJLSRR-JPPWEJMLSA-N 0 0 236.315 0.817 10 0 BCAERN CCc1ccsc1C(=O)N[C@@H]1CCNC1=O ZINC000616966656 347540931 /nfs/dbraw/zinc/54/09/31/347540931.db2.gz UXJZTNJKEQGGRY-MRVPVSSYSA-N 0 0 238.312 0.929 10 0 BCAERN O=C(CC1CCSCC1)N[C@@H]1CCNC1=O ZINC000616963432 347542424 /nfs/dbraw/zinc/54/24/24/347542424.db2.gz ZHLRJAGDLRENLR-SECBINFHSA-N 0 0 242.344 0.524 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1[nH]nc2ccccc21 ZINC000616973193 347552603 /nfs/dbraw/zinc/55/26/03/347552603.db2.gz RXGCALKAUGAVMB-SECBINFHSA-N 0 0 244.254 0.181 10 0 BCAERN O=S1(=O)CC[C@H]([C@H](O)c2ccoc2)C1 ZINC000149904546 347553280 /nfs/dbraw/zinc/55/32/80/347553280.db2.gz SOMCWVIBDOULCW-DTWKUNHWSA-N 0 0 216.258 0.748 10 0 BCAERN CC(=O)CNC(=O)c1cc(F)ccc1O ZINC000149967335 347577348 /nfs/dbraw/zinc/57/73/48/347577348.db2.gz DESJSSVRNPZYBZ-UHFFFAOYSA-N 0 0 211.192 0.850 10 0 BCAERN Cc1oc(C)c(C(=O)N[C@@H]2CCNC2=O)c1C ZINC000616969815 347549720 /nfs/dbraw/zinc/54/97/20/347549720.db2.gz RYGOVQSENURZEB-SECBINFHSA-N 0 0 236.271 0.823 10 0 BCAERN O=C(c1cnccn1)[C@@H]1CCS(=O)(=O)C1 ZINC000149889921 347549841 /nfs/dbraw/zinc/54/98/41/347549841.db2.gz BWDXWUXRUVPRCX-SSDOTTSWSA-N 0 0 226.257 0.094 10 0 BCAERN O=C(COCc1ccccc1)N[C@@H]1CCNC1=O ZINC000616971064 347550348 /nfs/dbraw/zinc/55/03/48/347550348.db2.gz MCAXHTMIQUFQEL-LLVKDONJSA-N 0 0 248.282 0.208 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cc(F)cc(F)c1 ZINC000616971534 347550638 /nfs/dbraw/zinc/55/06/38/347550638.db2.gz RRADIMIJCACXAG-SECBINFHSA-N 0 0 240.209 0.583 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(F)cc1 ZINC000616972204 347551345 /nfs/dbraw/zinc/55/13/45/347551345.db2.gz CGNWFIVWBXZANW-SECBINFHSA-N 0 0 222.219 0.444 10 0 BCAERN O=C(NCCn1ccnn1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252870483 347664360 /nfs/dbraw/zinc/66/43/60/347664360.db2.gz SJVZBQVLECLTEY-ILWJIGKKSA-N 0 0 220.276 0.440 10 0 BCAERN Cc1ccccc1CN1C(=O)CC[C@@H](N)C1=O ZINC000057953655 179272336 /nfs/dbraw/zinc/27/23/36/179272336.db2.gz ZIXMSEAYXCPGDK-LLVKDONJSA-N 0 0 232.283 0.971 10 0 BCAERN N[C@H](CNC(=O)C1CCC1)C(F)(F)F ZINC000669380799 537992157 /nfs/dbraw/zinc/99/21/57/537992157.db2.gz WPFZXYQXLPQNEN-ZCFIWIBFSA-N 0 0 210.199 0.792 10 0 BCAERN CCN(C)S(=O)(=O)c1ccc(=O)[nH]c1 ZINC000036828985 347874438 /nfs/dbraw/zinc/87/44/38/347874438.db2.gz FIAPJOSXDRNSEQ-UHFFFAOYSA-N 0 0 216.262 0.015 10 0 BCAERN Cc1ccccc1[C@@H](C)NC(=O)[C@H]1C[NH2+]CCN1 ZINC000062813120 179319188 /nfs/dbraw/zinc/31/91/88/179319188.db2.gz WKTWVLXPABDJHD-DGCLKSJQSA-N 0 0 247.342 0.734 10 0 BCAERN CO[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)NC(=O)[C@H]12 ZINC000308673072 348027854 /nfs/dbraw/zinc/02/78/54/348027854.db2.gz AVEUUBJOUHKJEX-UGYAYLCHSA-N 0 0 207.229 0.240 10 0 BCAERN O=C1CC[C@@H]1CCN1CCS(=O)(=O)CC1 ZINC000669381542 537996395 /nfs/dbraw/zinc/99/63/95/537996395.db2.gz NQIOJKCRDPCOHS-SECBINFHSA-N 0 0 231.317 0.086 10 0 BCAERN C=CC(=O)Nc1ccccc1CC(N)=O ZINC000037000933 348000128 /nfs/dbraw/zinc/00/01/28/348000128.db2.gz VDZRAUIWVQPXOW-UHFFFAOYSA-N 0 0 204.229 0.839 10 0 BCAERN OCCCCCc1cn([C@H]2CNOC2)nn1 ZINC000669381563 537996158 /nfs/dbraw/zinc/99/61/58/537996158.db2.gz OJFJWDCYGSFBIZ-JTQLQIEISA-N 0 0 226.280 0.059 10 0 BCAERN CCC[C@@H]1COC[C@]12O[C@H]2C(=O)OC ZINC000669382449 537998169 /nfs/dbraw/zinc/99/81/69/537998169.db2.gz AVZHEDBRLCVBGY-WEDXCCLWSA-N 0 0 200.234 0.744 10 0 BCAERN CCNC(=O)c1cccc(N2CCOCC2=O)c1 ZINC000725244405 537997278 /nfs/dbraw/zinc/99/72/78/537997278.db2.gz NUJBTQJWSBTWDW-UHFFFAOYSA-N 0 0 248.282 0.800 10 0 BCAERN CCC[C@@H]1COC[C@@]12O[C@H]2C(=O)OC ZINC000669382439 537998627 /nfs/dbraw/zinc/99/86/27/537998627.db2.gz AVZHEDBRLCVBGY-KHQFGBGNSA-N 0 0 200.234 0.744 10 0 BCAERN CCC[C@H](C)NC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000251328896 362862228 /nfs/dbraw/zinc/86/22/28/362862228.db2.gz NAYXCZGEQPHSAL-AEJSXWLSSA-N 0 0 242.319 0.585 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)C[C@H]1CCOC1 ZINC000669382274 538000259 /nfs/dbraw/zinc/00/02/59/538000259.db2.gz DDZDVNKENSEHDO-WEDXCCLWSA-N 0 0 200.234 0.744 10 0 BCAERN OC[C@H]1COCCN1c1cccc(Cl)n1 ZINC000159134856 348255873 /nfs/dbraw/zinc/25/58/73/348255873.db2.gz FMGMPQLCHRIYDF-QMMMGPOBSA-N 0 0 228.679 0.933 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)C[C@@H]1CCOC1 ZINC000669382272 538000530 /nfs/dbraw/zinc/00/05/30/538000530.db2.gz DDZDVNKENSEHDO-NRPADANISA-N 0 0 200.234 0.744 10 0 BCAERN Cc1cccnc1CN1CCOC[C@H]1C(N)=O ZINC000093257065 179375870 /nfs/dbraw/zinc/37/58/70/179375870.db2.gz KJPUWRSQWOUKSA-NSHDSACASA-N 0 0 235.287 0.076 10 0 BCAERN CC[C@]1(C(=O)OC)OC12COCCOC2 ZINC000669382322 538000619 /nfs/dbraw/zinc/00/06/19/538000619.db2.gz GDHCTBINECKUPB-SNVBAGLBSA-N 0 0 216.233 0.124 10 0 BCAERN Cc1cccnc1CSC[C@H](O)CO ZINC000092856444 179386878 /nfs/dbraw/zinc/38/68/78/179386878.db2.gz MZVYRUVXULDZDF-SECBINFHSA-N 0 0 213.302 0.976 10 0 BCAERN Cc1cccnc1N(C)S(=O)(=O)N(C)C ZINC000288611940 179387947 /nfs/dbraw/zinc/38/79/47/179387947.db2.gz PFMDEOIGPXBYEY-UHFFFAOYSA-N 0 0 229.305 0.633 10 0 BCAERN CC[C@@]1(C(=O)OC)OC12COCCOC2 ZINC000669382320 538001160 /nfs/dbraw/zinc/00/11/60/538001160.db2.gz GDHCTBINECKUPB-JTQLQIEISA-N 0 0 216.233 0.124 10 0 BCAERN COC(=O)c1cc(CO)cc(S(C)(=O)=O)c1 ZINC000204326674 348297248 /nfs/dbraw/zinc/29/72/48/348297248.db2.gz HOCPETBSEIFQMV-UHFFFAOYSA-N 0 0 244.268 0.369 10 0 BCAERN O=S1(=O)CC[C@H]([C@H]2CCCC[C@H]2O)C1 ZINC000251469156 362878700 /nfs/dbraw/zinc/87/87/00/362878700.db2.gz VQWBARHGDIEQBI-IVZWLZJFSA-N 0 0 218.318 0.972 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12COC[C@H]2C(C)C ZINC000669382560 538001722 /nfs/dbraw/zinc/00/17/22/538001722.db2.gz BLWGBBVVPSGZOA-INTQDDNPSA-N 0 0 214.261 0.990 10 0 BCAERN Cc1cccnc1N[C@H]1CCS(=O)(=O)C1 ZINC000019813179 179395881 /nfs/dbraw/zinc/39/58/81/179395881.db2.gz DZVBKWLXXUJFJJ-VIFPVBQESA-N 0 0 226.301 0.989 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000122083290 362909053 /nfs/dbraw/zinc/90/90/53/362909053.db2.gz DEHFRRCBVMRYMR-NXEZZACHSA-N 0 0 215.293 0.831 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCOC[C@@H]2OC ZINC000669382700 538004108 /nfs/dbraw/zinc/00/41/08/538004108.db2.gz JMFKGIJLGUJMKP-JMJZKYOTSA-N 0 0 230.260 0.513 10 0 BCAERN CC(=O)CC(=O)NC(=O)c1cccnc1 ZINC000196710371 187396416 /nfs/dbraw/zinc/39/64/16/187396416.db2.gz YBZDRLFXIIUAQU-UHFFFAOYSA-N 0 0 206.201 0.317 10 0 BCAERN COC(=O)[C@@H]1O[C@@]1(C)C[C@@H]1CCCO1 ZINC000669382684 538005006 /nfs/dbraw/zinc/00/50/06/538005006.db2.gz IYAULVINAGDCQS-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN CCCn1cc([C@]2(C)O[C@@H]2C(=O)OC)nn1 ZINC000669382754 538005576 /nfs/dbraw/zinc/00/55/76/538005576.db2.gz CJXKQMJJUIFPQX-SCZZXKLOSA-N 0 0 225.248 0.475 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCOC[C@@H]2OC ZINC000669382698 538005599 /nfs/dbraw/zinc/00/55/99/538005599.db2.gz JMFKGIJLGUJMKP-GDPRMGEGSA-N 0 0 230.260 0.513 10 0 BCAERN COC(=O)[C@H]1CCN1NC(=O)OC(C)(C)C ZINC000584658039 490178770 /nfs/dbraw/zinc/17/87/70/490178770.db2.gz KUAUJSQIZRJIGN-SSDOTTSWSA-N 0 0 230.264 0.673 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@]12CCCOC2 ZINC000669383193 538007610 /nfs/dbraw/zinc/00/76/10/538007610.db2.gz GUVRAOOAJVXFIQ-UWVGGRQHSA-N 0 0 200.234 0.888 10 0 BCAERN Nc1n[nH]c(S[C@H]2CCC[C@@H]2O)n1 ZINC000037490274 348622864 /nfs/dbraw/zinc/62/28/64/348622864.db2.gz FXEKHQASWPQBBO-WHFBIAKZSA-N 0 0 200.267 0.392 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CO[C@H](C1CC1)C2 ZINC000669383440 538009506 /nfs/dbraw/zinc/00/95/06/538009506.db2.gz HVJBMRIKARDHNU-ATZCPNFKSA-N 0 0 212.245 0.886 10 0 BCAERN COCC1(COC)O[C@]1(C(=O)OC)C(C)C ZINC000669383577 538010372 /nfs/dbraw/zinc/01/03/72/538010372.db2.gz SKMZFLQKQYYZBT-NSHDSACASA-N 0 0 232.276 0.616 10 0 BCAERN CCO[C@@]1(C(=O)N2CC(O)(CC)C2)CCOC1 ZINC000401939832 348779333 /nfs/dbraw/zinc/77/93/33/348779333.db2.gz RHUNMDFZCVDBCO-LBPRGKRZSA-N 0 0 243.303 0.165 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@@]1(C)c1cnn(C)c1 ZINC000669383888 538013210 /nfs/dbraw/zinc/01/32/10/538013210.db2.gz WTLNERBWWKCCGX-QWRGUYRKSA-N 0 0 224.260 0.987 10 0 BCAERN CCC(CC)NC(=O)Cn1cnc(N)c1 ZINC000725247443 538012173 /nfs/dbraw/zinc/01/21/73/538012173.db2.gz YZNMLRKMUSFJRI-UHFFFAOYSA-N 0 0 210.281 0.770 10 0 BCAERN Cc1cncc(N[C@H]2CC[S@@](=O)C2)n1 ZINC000306355446 179683217 /nfs/dbraw/zinc/68/32/17/179683217.db2.gz CFLBNDMGKRKPCS-RMLUDKJBSA-N 0 0 211.290 0.718 10 0 BCAERN Cc1cncc(S(N)(=O)=O)c1OC1CC1 ZINC000095724336 179684356 /nfs/dbraw/zinc/68/43/56/179684356.db2.gz OGFPSLTXNUCSCP-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN CCCn1cc(N)c(=O)n(C(C)C)c1=O ZINC000725247635 538014503 /nfs/dbraw/zinc/01/45/03/538014503.db2.gz SOUCUOYFLJTRDR-UHFFFAOYSA-N 0 0 211.265 0.583 10 0 BCAERN COC(=O)[C@@]1(Cl)O[C@@]1(C)c1cn(C)nn1 ZINC000669384281 538015563 /nfs/dbraw/zinc/01/55/63/538015563.db2.gz RSPHCYXSXOTCKD-JGVFFNPUSA-N 0 0 231.639 0.169 10 0 BCAERN COC(=O)[C@@H](C)n1c(C)c(N)ccc1=O ZINC000725248973 538017926 /nfs/dbraw/zinc/01/79/26/538017926.db2.gz DJAKRYFCTBHOMK-SSDOTTSWSA-N 0 0 210.233 0.473 10 0 BCAERN CC(C)N(C)c1nc2nc[nH]c2c(N)n1 ZINC000669384908 538018004 /nfs/dbraw/zinc/01/80/04/538018004.db2.gz MSHOAIYTLSVWQU-UHFFFAOYSA-N 0 0 206.253 0.731 10 0 BCAERN CC[NH+]1CCC(CC(=O)[O-])(ON)CC1 ZINC000669384806 538018383 /nfs/dbraw/zinc/01/83/83/538018383.db2.gz GZHSLRSSQMZDPQ-UHFFFAOYSA-N 0 0 202.254 0.206 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CO[C@H](CC)C2 ZINC000669384599 538016231 /nfs/dbraw/zinc/01/62/31/538016231.db2.gz YMOGZKKUIRDFRV-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CO[C@@H](C1CC1)C2 ZINC000669384586 538016297 /nfs/dbraw/zinc/01/62/97/538016297.db2.gz YJQDGRGHWWQVPN-MIMYLULJSA-N 0 0 212.245 0.886 10 0 BCAERN CCSC1(CNC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000598335169 348927292 /nfs/dbraw/zinc/92/72/92/348927292.db2.gz LGFWNKKCEURRFP-MRVPVSSYSA-N 0 0 242.344 0.524 10 0 BCAERN CC[C@H](C(N)=O)n1cc(N)c(C)cc1=O ZINC000725248785 538018773 /nfs/dbraw/zinc/01/87/73/538018773.db2.gz NKOZEZTWNRDENR-MRVPVSSYSA-N 0 0 209.249 0.175 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1cc(N)nn1 ZINC000725249556 538020867 /nfs/dbraw/zinc/02/08/67/538020867.db2.gz AQKBQWJRTRKMFR-ZETCQYMHSA-N 0 0 211.269 0.021 10 0 BCAERN CCCCNC(=O)[C@H](C)n1cc(N)nn1 ZINC000725249576 538020892 /nfs/dbraw/zinc/02/08/92/538020892.db2.gz BDYLJBUBLZIHKG-ZETCQYMHSA-N 0 0 211.269 0.338 10 0 BCAERN CC(=O)Nc1ccc2c(c1)C(=O)N(C(C)=O)C2=O ZINC000005283596 187411567 /nfs/dbraw/zinc/41/15/67/187411567.db2.gz QHHOAQVGCGNLKI-UHFFFAOYSA-N 0 0 246.222 0.788 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1ncc(F)cn1 ZINC000399259547 323202324 /nfs/dbraw/zinc/20/23/24/323202324.db2.gz NZAMIESZJLRNIL-IONNQARKSA-N 0 0 211.240 0.965 10 0 BCAERN NC(=S)c1cccc(CN2C(=O)CNC2=O)c1 ZINC000019514908 187417186 /nfs/dbraw/zinc/41/71/86/187417186.db2.gz STFYMDSFUKQDKN-UHFFFAOYSA-N 0 0 249.295 0.373 10 0 BCAERN Cc1cc(N)n([C@]2(C)CCS(=O)(=O)C2)n1 ZINC000037760805 187418843 /nfs/dbraw/zinc/41/88/43/187418843.db2.gz NHECELJETTXVMQ-SECBINFHSA-N 0 0 229.305 0.307 10 0 BCAERN CC(=O)Nc1cnn(CC(=O)n2ccnc2)c1 ZINC000073711804 187424220 /nfs/dbraw/zinc/42/42/20/187424220.db2.gz YFXFDBCXHBNZNO-UHFFFAOYSA-N 0 0 233.231 0.378 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)CCC1CC1 ZINC000399330557 323203968 /nfs/dbraw/zinc/20/39/68/323203968.db2.gz OIRMTIKZYJAAAJ-GXSJLCMTSA-N 0 0 247.360 0.962 10 0 BCAERN CC1CC(Cn2cc(N)c(=O)[nH]c2=O)C1 ZINC000725249854 538022635 /nfs/dbraw/zinc/02/26/35/538022635.db2.gz LJUUQACQZOCOBO-UHFFFAOYSA-N 0 0 209.249 0.577 10 0 BCAERN Nc1ccc(=O)n(Cc2cscn2)c1 ZINC000725250039 538023044 /nfs/dbraw/zinc/02/30/44/538023044.db2.gz UULXFTZZAPSRNF-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1cc(N)nn1 ZINC000725249992 538023353 /nfs/dbraw/zinc/02/33/53/538023353.db2.gz SWRYUXHKSBXBLE-RNFRBKRXSA-N 0 0 211.269 0.336 10 0 BCAERN Nc1cnn(C[C@H]2CC[C@@H](C3CC3)O2)n1 ZINC000725249788 538023375 /nfs/dbraw/zinc/02/33/75/538023375.db2.gz MNYMNJWZIKBICP-BDAKNGLRSA-N 0 0 208.265 0.818 10 0 BCAERN CCC(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573428 349070035 /nfs/dbraw/zinc/07/00/35/349070035.db2.gz SAZONMLKLPNEJM-VIFPVBQESA-N 0 0 228.292 0.356 10 0 BCAERN CNCc1nnc(CN(C)C(=O)CC(C)C)o1 ZINC000616576159 349100901 /nfs/dbraw/zinc/10/09/01/349100901.db2.gz SDNWYWYFJWUCLK-UHFFFAOYSA-N 0 0 240.307 0.794 10 0 BCAERN CCOC(=O)[C@@H](N)CCC1OCCO1 ZINC000616577067 349105549 /nfs/dbraw/zinc/10/55/49/349105549.db2.gz HQKZIENAFWAZDY-ZETCQYMHSA-N 0 0 203.238 0.030 10 0 BCAERN CCOC(=O)C(=O)N1CCC[C@@H](C(C)(C)O)C1 ZINC000616572767 349062560 /nfs/dbraw/zinc/06/25/60/349062560.db2.gz VBEXJFSKNZQGRG-SECBINFHSA-N 0 0 243.303 0.559 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)cn1C ZINC000151210390 538025232 /nfs/dbraw/zinc/02/52/32/538025232.db2.gz LOBUPJWWJVXQPN-XPUUQOCRSA-N 0 0 221.260 0.262 10 0 BCAERN Cc1csc(CNC(=O)[C@H]2CNC(=O)C2)c1 ZINC000335890626 179775338 /nfs/dbraw/zinc/77/53/38/179775338.db2.gz MBXPPGYILMILTO-MRVPVSSYSA-N 0 0 238.312 0.809 10 0 BCAERN Cn1nnnc1N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000250807429 538026280 /nfs/dbraw/zinc/02/62/80/538026280.db2.gz QLZUCQYTNGNZBD-ONGXEEELSA-N 0 0 237.307 0.342 10 0 BCAERN CCC[C@@H](C)NC(=O)Cn1ncc(N)n1 ZINC000725250568 538027138 /nfs/dbraw/zinc/02/71/38/538027138.db2.gz LXPNNYSEGKNLEB-SSDOTTSWSA-N 0 0 211.269 0.165 10 0 BCAERN COC(=O)/C=C/Cn1cc(S(C)(=O)=O)cn1 ZINC000725250440 538025834 /nfs/dbraw/zinc/02/58/34/538025834.db2.gz FVVBJDBJLXZTGQ-ONEGZZNKSA-N 0 0 244.272 0.016 10 0 BCAERN Nc1cnn(CCCO[C@H]2CCOC2)n1 ZINC000725250593 538025861 /nfs/dbraw/zinc/02/58/61/538025861.db2.gz MKQPRAIEKYANMU-QMMMGPOBSA-N 0 0 212.253 0.056 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCCC[C@@H]2O)c1 ZINC000725252012 538032328 /nfs/dbraw/zinc/03/23/28/538032328.db2.gz OBYYUBIXALGLTE-UWVGGRQHSA-N 0 0 244.316 0.763 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ccccc2N)c1 ZINC000725252304 538033257 /nfs/dbraw/zinc/03/32/57/538033257.db2.gz QOCHSTNLPOWYGB-UHFFFAOYSA-N 0 0 237.284 0.858 10 0 BCAERN Nc1cnn(Cc2ccc(CO)cc2)n1 ZINC000725251309 538030277 /nfs/dbraw/zinc/03/02/77/538030277.db2.gz YWWLMMYYQFMCMB-UHFFFAOYSA-N 0 0 204.233 0.401 10 0 BCAERN Cc1[nH]nc(C(=O)Nc2cnn(C)c2)c1N ZINC000050305646 179816362 /nfs/dbraw/zinc/81/63/62/179816362.db2.gz WXOYUIIQOSMWCB-UHFFFAOYSA-N 0 0 220.236 0.286 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CC[C@@H](O)C2)c1 ZINC000725252671 538034536 /nfs/dbraw/zinc/03/45/36/538034536.db2.gz UUMDWTGUYHEJAT-HTQZYQBOSA-N 0 0 230.289 0.373 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ncccc2N)c1 ZINC000725252384 538034019 /nfs/dbraw/zinc/03/40/19/538034019.db2.gz RPEXOCYMYYFVEH-UHFFFAOYSA-N 0 0 238.272 0.253 10 0 BCAERN Cc1nccc(CNc2ncc(N)cn2)n1 ZINC000044987776 187434394 /nfs/dbraw/zinc/43/43/94/187434394.db2.gz IJTPQPJUYUUGTF-UHFFFAOYSA-N 0 0 216.248 0.769 10 0 BCAERN O=S1(=O)CC[C@](O)(c2cccnc2)C1 ZINC000062961846 349294065 /nfs/dbraw/zinc/29/40/65/349294065.db2.gz SQGORGNLRLBNAY-SECBINFHSA-N 0 0 213.258 0.088 10 0 BCAERN COC(=O)c1cnn(-c2ncsc2C=O)c1 ZINC000725253540 538037616 /nfs/dbraw/zinc/03/76/16/538037616.db2.gz RAEMQUWBMBSRSU-UHFFFAOYSA-N 0 0 237.240 0.928 10 0 BCAERN CCOC(=O)c1cnn(-c2ncn(C)c2C=O)c1 ZINC000725253309 538036119 /nfs/dbraw/zinc/03/61/19/538036119.db2.gz CHDVBYVHSFVAAM-UHFFFAOYSA-N 0 0 248.242 0.595 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)c1ccc(=O)[nH]n1 ZINC000036733912 179828905 /nfs/dbraw/zinc/82/89/05/179828905.db2.gz VCVPIIGGEOEICF-UHFFFAOYSA-N 0 0 233.231 0.774 10 0 BCAERN CCN1C(=O)N[C@H](CC(F)(F)F)C1=O ZINC000307266933 349258130 /nfs/dbraw/zinc/25/81/30/349258130.db2.gz HPXLGSDOAZWUJA-SCSAIBSYSA-N 0 0 210.155 0.879 10 0 BCAERN Cc1n[nH]cc1CN1C(=O)C[C@@H](C)C1=O ZINC000038051950 179845121 /nfs/dbraw/zinc/84/51/21/179845121.db2.gz BTWRJWDXHNESGC-ZCFIWIBFSA-N 0 0 207.233 0.613 10 0 BCAERN CN(CC1CC(O)C1)c1cc(F)ncn1 ZINC000150132199 349283198 /nfs/dbraw/zinc/28/31/98/349283198.db2.gz ONHCFDYFROZGQB-UHFFFAOYSA-N 0 0 211.240 0.823 10 0 BCAERN COC(=O)c1cnn(-c2cn(C)cn2)c1 ZINC000725253719 538039720 /nfs/dbraw/zinc/03/97/20/538039720.db2.gz WFZIZNNPPBBYTO-UHFFFAOYSA-N 0 0 206.205 0.392 10 0 BCAERN CC(=O)N1c2ccccc2NC[C@@H]1C(N)=O ZINC000616583046 349305900 /nfs/dbraw/zinc/30/59/00/349305900.db2.gz BQUSHDXCUXSQSY-SNVBAGLBSA-N 0 0 219.244 0.319 10 0 BCAERN Cc1nc(-c2ccncc2)cc2n[nH]c(=O)n21 ZINC000045955762 179869915 /nfs/dbraw/zinc/86/99/15/179869915.db2.gz FCEZVZPTWOUEHL-UHFFFAOYSA-N 0 0 227.227 0.788 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000300863831 349395662 /nfs/dbraw/zinc/39/56/62/349395662.db2.gz JNFRNLOPDZIXKE-DTWKUNHWSA-N 0 0 233.333 0.505 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCSC[C@@H]1C(=O)[O-] ZINC000300863830 349395776 /nfs/dbraw/zinc/39/57/76/349395776.db2.gz JNFRNLOPDZIXKE-BDAKNGLRSA-N 0 0 233.333 0.505 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000300875122 349396372 /nfs/dbraw/zinc/39/63/72/349396372.db2.gz LOSDKKYYWNOAHO-ZJUUUORDSA-N 0 0 215.293 0.800 10 0 BCAERN C[C@H]1CN(c2nncs2)C[C@H](CO)O1 ZINC000299904468 349402404 /nfs/dbraw/zinc/40/24/04/349402404.db2.gz FITKPNKDDTYXTP-NKWVEPMBSA-N 0 0 215.278 0.124 10 0 BCAERN CCCC1(O)CCN(S(=O)(=O)CC)CC1 ZINC000336315586 168603320 /nfs/dbraw/zinc/60/33/20/168603320.db2.gz DBLJLWWFAFNJLM-UHFFFAOYSA-N 0 0 235.349 0.963 10 0 BCAERN COC(=O)/C(=C/c1ccc(OC)cc1)NC=O ZINC000256162395 349384032 /nfs/dbraw/zinc/38/40/32/349384032.db2.gz WCPRPDREHAUYQI-XFFZJAGNSA-N 0 0 235.239 0.955 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12COC(C)(C)C2 ZINC000306838501 538045388 /nfs/dbraw/zinc/04/53/88/538045388.db2.gz XNSWPMHIEXPUJX-OIBJUYFYSA-N 0 0 200.234 0.886 10 0 BCAERN C[C@H]1CN(c2cc(C#N)cnn2)C[C@H](C)O1 ZINC000396996558 350028795 /nfs/dbraw/zinc/02/87/95/350028795.db2.gz QVFLWNOOHHSFQM-IUCAKERBSA-N 0 0 218.260 0.962 10 0 BCAERN CC(=O)[C@@]12C=C[C@@H](CC1)[C@@H]1C(=O)OC(=O)[C@H]12 ZINC000257352280 349415765 /nfs/dbraw/zinc/41/57/65/349415765.db2.gz KFLPXEJCCYFRLV-PHGLEFOZSA-N 0 0 220.224 0.857 10 0 BCAERN CC(=O)N[C@H](C(=O)NCc1cn[nH]c1)C(C)C ZINC000037983100 190992393 /nfs/dbraw/zinc/99/23/93/190992393.db2.gz NBFPFYHASBDDEZ-JTQLQIEISA-N 0 0 238.291 0.187 10 0 BCAERN COC(=O)c1cn(C[C@H](O)C(C)(C)C)nn1 ZINC000309135799 350080296 /nfs/dbraw/zinc/08/02/96/350080296.db2.gz MITUGNBOXZKAGV-QMMMGPOBSA-N 0 0 227.264 0.472 10 0 BCAERN NS(=O)(=O)C[C@H]1CCC[C@H](C(F)(F)F)O1 ZINC000725254677 538048686 /nfs/dbraw/zinc/04/86/86/538048686.db2.gz PDGACUDWUZABRF-PHDIDXHHSA-N 0 0 247.238 0.775 10 0 BCAERN Cc1ccc2nc(CS(N)(=O)=O)cn2c1 ZINC000725254644 538048740 /nfs/dbraw/zinc/04/87/40/538048740.db2.gz KSNDOJPBSYWXTP-UHFFFAOYSA-N 0 0 225.273 0.431 10 0 BCAERN CC(C)n1ncc(NN)c(Br)c1=O ZINC000167890311 350099516 /nfs/dbraw/zinc/09/95/16/350099516.db2.gz VIQQDLPVFDUXDO-UHFFFAOYSA-N 0 0 247.096 0.872 10 0 BCAERN Cc1nc(I)cnc1N ZINC000095929614 179995085 /nfs/dbraw/zinc/99/50/85/179995085.db2.gz FKNYEMVIVGBSGS-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@](C)(N)C(=O)[O-])[C@H](C)C1 ZINC000051747908 350087753 /nfs/dbraw/zinc/08/77/53/350087753.db2.gz HCYMKNVLWXRUGY-KKZNHRDASA-N 0 0 214.309 0.909 10 0 BCAERN Cc1nc(N[C@H]2CC(=O)N(C)C2=O)sc1C ZINC000104890577 180025702 /nfs/dbraw/zinc/02/57/02/180025702.db2.gz HOBVJXJJAPJIDA-ZETCQYMHSA-N 0 0 239.300 0.929 10 0 BCAERN COCCOC[C@@](C)(O)C(F)(F)F ZINC000725255307 538051935 /nfs/dbraw/zinc/05/19/35/538051935.db2.gz KPOUZUGFYXRSHH-ZCFIWIBFSA-N 0 0 202.172 0.963 10 0 BCAERN Cc1nc([C@@H](C)NCc2nnnn2C)cs1 ZINC000309765653 180037957 /nfs/dbraw/zinc/03/79/57/180037957.db2.gz JMKMETSSXRXUPT-ZCFIWIBFSA-N 0 0 238.320 0.826 10 0 BCAERN COC[C@H](C)C(=O)N(C)CCN1CCOCC1 ZINC000103434991 323248304 /nfs/dbraw/zinc/24/83/04/323248304.db2.gz TZEXBSYZFIGFIR-NSHDSACASA-N 0 0 244.335 0.060 10 0 BCAERN Cc1nc([C@H](C)N[C@H](C)C(N)=O)cs1 ZINC000036915622 180052078 /nfs/dbraw/zinc/05/20/78/180052078.db2.gz HZPXCTHOKLQQAY-NTSWFWBYSA-N 0 0 213.306 0.976 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000309176450 350120999 /nfs/dbraw/zinc/12/09/99/350120999.db2.gz CTCYCYUFVZLNGO-JXUBOQSCSA-N 0 0 224.304 0.803 10 0 BCAERN Cc1nc([S@](C)=O)cc([S@@](C)=O)n1 ZINC000207017964 180060708 /nfs/dbraw/zinc/06/07/08/180060708.db2.gz DXYDGJCLHSXJRY-BETUJISGSA-N 0 0 218.303 0.260 10 0 BCAERN O=C1CCN(C2CC2)C(=O)[C@H]1Br ZINC000148981135 350148617 /nfs/dbraw/zinc/14/86/17/350148617.db2.gz WQCCVENGIBHYPX-ZETCQYMHSA-N 0 0 232.077 0.714 10 0 BCAERN COc1ccc(OC)c2c1C[NH2+][C@H](C(=O)[O-])C2 ZINC000725255938 538054588 /nfs/dbraw/zinc/05/45/88/538054588.db2.gz QBLNOQWFENYZEH-VIFPVBQESA-N 0 0 237.255 0.803 10 0 BCAERN C[C@H](O)[C@@H]1CCN(S(=O)(=O)C(F)F)C1 ZINC000159423396 350135667 /nfs/dbraw/zinc/13/56/67/350135667.db2.gz IPABARIEOXFUHH-NTSWFWBYSA-N 0 0 229.248 0.242 10 0 BCAERN CO[C@H](C)C(=O)C=C(O)[C@@H]1CCOC1 ZINC000725257480 538062525 /nfs/dbraw/zinc/06/25/25/538062525.db2.gz RJBBIXXRUQWQKT-HTQZYQBOSA-N 0 0 200.234 0.586 10 0 BCAERN Cc1nc2n(c(=O)c1Br)CC(=O)N2 ZINC000106880083 180108504 /nfs/dbraw/zinc/10/85/04/180108504.db2.gz GHWYLWNKFROQNN-UHFFFAOYSA-N 0 0 244.048 0.266 10 0 BCAERN CCC1(CC)C(=O)CS(=O)(=O)N1C ZINC000725256475 538057592 /nfs/dbraw/zinc/05/75/92/538057592.db2.gz PJCSNCMAYUWZAP-UHFFFAOYSA-N 0 0 205.279 0.390 10 0 BCAERN CC1CCC2(CC1)C(=O)CS(=O)(=O)N2C ZINC000725256476 538058218 /nfs/dbraw/zinc/05/82/18/538058218.db2.gz PJDMRQZIJGKIDM-UHFFFAOYSA-N 0 0 231.317 0.780 10 0 BCAERN CCC[C@H](NC(=O)[C@H]([NH3+])C(C)(C)C)C(=O)[O-] ZINC000162681177 350161412 /nfs/dbraw/zinc/16/14/12/350161412.db2.gz DOOHMGGMPJWZIK-YUMQZZPRSA-N 0 0 230.308 0.729 10 0 BCAERN C[C@H](CC(=O)[O-])C[C@H]([NH3+])c1ccnn1C ZINC000725256829 538059347 /nfs/dbraw/zinc/05/93/47/538059347.db2.gz AZDNSHMHYZAETH-YUMQZZPRSA-N 0 0 211.265 0.921 10 0 BCAERN CNc1cc(C(=O)N2CC[C@H](O)C2)ccn1 ZINC000061713970 187439562 /nfs/dbraw/zinc/43/95/62/187439562.db2.gz BLLJIRPNWGTKFU-VIFPVBQESA-N 0 0 221.260 0.330 10 0 BCAERN COC(=O)c1cn(CCCc2cncn2C)nn1 ZINC000313938488 350165876 /nfs/dbraw/zinc/16/58/76/350165876.db2.gz ZLQSJDSXOYMVLB-UHFFFAOYSA-N 0 0 249.274 0.431 10 0 BCAERN Cc1nc2ccccc2n1CC(=O)NC(N)=O ZINC000005627804 180103697 /nfs/dbraw/zinc/10/36/97/180103697.db2.gz AICBYSFYHTWICB-UHFFFAOYSA-N 0 0 232.243 0.540 10 0 BCAERN Cc1ncc(C(=O)N[C@H](C)[C@@H](C)O)s1 ZINC000307116750 180133311 /nfs/dbraw/zinc/13/33/11/180133311.db2.gz PAJFGIGJMPDNPY-PHDIDXHHSA-N 0 0 214.290 0.951 10 0 BCAERN Cc1nc2sccn2c1C[NH2+]CC(=O)[O-] ZINC000037250857 180117527 /nfs/dbraw/zinc/11/75/27/180117527.db2.gz QJHDBYJQSVLPGL-UHFFFAOYSA-N 0 0 225.273 0.878 10 0 BCAERN Cc1nc[nH]c1CN[C@@H](C)c1nncn1C ZINC000054795320 180122186 /nfs/dbraw/zinc/12/21/86/180122186.db2.gz PLPOUKZDMXWYML-QMMMGPOBSA-N 0 0 220.280 0.697 10 0 BCAERN CCc1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725257431 538062842 /nfs/dbraw/zinc/06/28/42/538062842.db2.gz PAZYBATYXAAOGF-MRVPVSSYSA-N 0 0 222.248 0.642 10 0 BCAERN CC(=O)CC(=O)CN1C(=O)c2ccccc2C1=O ZINC000100103316 191062164 /nfs/dbraw/zinc/06/21/64/191062164.db2.gz BXZJQMPHLFGJME-UHFFFAOYSA-N 0 0 245.234 0.831 10 0 BCAERN CNc1nc([C@@H]2CCS(=O)(=O)C2)no1 ZINC000150328065 350194397 /nfs/dbraw/zinc/19/43/97/350194397.db2.gz NFVKGHKYKZLIQG-RXMQYKEDSA-N 0 0 217.250 0.013 10 0 BCAERN Cc1ncc(CSCO)c(CO)c1O ZINC000039109620 180161921 /nfs/dbraw/zinc/16/19/21/180161921.db2.gz HBMQTTWAYXMCSN-UHFFFAOYSA-N 0 0 215.274 0.771 10 0 BCAERN Cc1ncc(N)cc1C(=O)N[C@@H](C)CO ZINC000038095125 180163516 /nfs/dbraw/zinc/16/35/16/180163516.db2.gz BRFRQMRQVBRVNP-LURJTMIESA-N 0 0 209.249 0.083 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCCC[C@@H]1CO ZINC000038095202 180163695 /nfs/dbraw/zinc/16/36/95/180163695.db2.gz CXKFVSCTSARFAR-LLVKDONJSA-N 0 0 249.314 0.959 10 0 BCAERN CNc1nc([C@H]2CCS(=O)(=O)C2)no1 ZINC000150328286 350195212 /nfs/dbraw/zinc/19/52/12/350195212.db2.gz NFVKGHKYKZLIQG-YFKPBYRVSA-N 0 0 217.250 0.013 10 0 BCAERN CN(C)Cc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257773 538067927 /nfs/dbraw/zinc/06/79/27/538067927.db2.gz WBMYSHCQQACNLQ-UHFFFAOYSA-N 0 0 249.274 0.290 10 0 BCAERN Cn1nccc1-c1c(N)nnn1CCCF ZINC000725257836 538069751 /nfs/dbraw/zinc/06/97/51/538069751.db2.gz YBOWLNWDDSGQLK-UHFFFAOYSA-N 0 0 224.243 0.620 10 0 BCAERN Cc1nccc(CN[C@@H](C)C(=O)NC(C)C)n1 ZINC000038037965 180191679 /nfs/dbraw/zinc/19/16/79/180191679.db2.gz KZLGXAVVRIHLJU-VIFPVBQESA-N 0 0 236.319 0.788 10 0 BCAERN Cc1nccc(CNC(=O)c2cccnc2N)n1 ZINC000050707152 180188151 /nfs/dbraw/zinc/18/81/51/180188151.db2.gz IPPCCSHMMPXMPV-UHFFFAOYSA-N 0 0 243.270 0.692 10 0 BCAERN Cc1nccc(CNCc2cc[nH]n2)n1 ZINC000038037654 180189532 /nfs/dbraw/zinc/18/95/32/180189532.db2.gz SZQALXDAKBEQOS-UHFFFAOYSA-N 0 0 203.249 0.798 10 0 BCAERN Cc1nccn1-c1ncc(N)cc1C(N)=O ZINC000042139495 180230882 /nfs/dbraw/zinc/23/08/82/180230882.db2.gz ALFLQBYIMWVQBW-UHFFFAOYSA-N 0 0 217.232 0.257 10 0 BCAERN CC(C)c1cnn(CC[C@H]([NH3+])C(=O)[O-])c1 ZINC000108325035 538076047 /nfs/dbraw/zinc/07/60/47/538076047.db2.gz KUCMMBGUEIVICO-VIFPVBQESA-N 0 0 211.265 0.809 10 0 BCAERN Cc1cc(C(=O)[O-])c2cnn(C3C[NH2+]C3)c2n1 ZINC000725259246 538079598 /nfs/dbraw/zinc/07/95/98/538079598.db2.gz SHCCUKOWWPZYOJ-UHFFFAOYSA-N 0 0 232.243 0.582 10 0 BCAERN CCOC(=O)Cc1ccc(-n2cnnn2)nc1 ZINC000222920271 350255888 /nfs/dbraw/zinc/25/58/88/350255888.db2.gz NYDMLPORZQPRFL-UHFFFAOYSA-N 0 0 233.231 0.163 10 0 BCAERN CC(C)S(=O)(=O)N1CCCC[C@H]1CO ZINC000037657658 350283595 /nfs/dbraw/zinc/28/35/95/350283595.db2.gz YDRVGBAHASMRCW-VIFPVBQESA-N 0 0 221.322 0.571 10 0 BCAERN Cc1ncn(CC[C@@](C)([NH3+])C(=O)[O-])c1C ZINC000051928122 180286779 /nfs/dbraw/zinc/28/67/79/180286779.db2.gz BYUWIKRPESQTDT-SNVBAGLBSA-N 0 0 211.265 0.692 10 0 BCAERN CC(=O)c1cnc(S(C)(=O)=O)nc1 ZINC000039375350 350340345 /nfs/dbraw/zinc/34/03/45/350340345.db2.gz NAYRGDFWBNMBCV-UHFFFAOYSA-N 0 0 200.219 0.083 10 0 BCAERN Cc1ncoc1C(=O)N[C@H]1CCO[C@@H]1C ZINC000336613418 180300710 /nfs/dbraw/zinc/30/07/10/180300710.db2.gz JCPLHIGIAAHBAL-SFYZADRCSA-N 0 0 210.233 0.890 10 0 BCAERN O=C(Nc1ccc(F)nc1)[C@@H]1CNC(=O)C1 ZINC000224609241 350330881 /nfs/dbraw/zinc/33/08/81/350330881.db2.gz XSFKPDLLGUFYSJ-LURJTMIESA-N 0 0 223.207 0.295 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)n1ccnc1 ZINC000073711283 180334363 /nfs/dbraw/zinc/33/43/63/180334363.db2.gz PIDQZDZGQXSUDK-UHFFFAOYSA-N 0 0 204.233 0.922 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)NCc1cn[nH]c1 ZINC000038007005 180334624 /nfs/dbraw/zinc/33/46/24/180334624.db2.gz CCSUNVJJVCJPPB-UHFFFAOYSA-N 0 0 233.275 0.690 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)c1nonc1N ZINC000054432253 180343111 /nfs/dbraw/zinc/34/31/11/180343111.db2.gz FXAVFNHHYQGRKN-UHFFFAOYSA-N 0 0 236.235 0.254 10 0 BCAERN Cc1nn(C)c(C)c1[C@@H](N)c1ncon1 ZINC000036762082 180346413 /nfs/dbraw/zinc/34/64/13/180346413.db2.gz USZNQSZWPFTPKE-MRVPVSSYSA-N 0 0 207.237 0.468 10 0 BCAERN Cc1nn(C)c(C)c1[C@H](N)c1ncon1 ZINC000036762081 180348567 /nfs/dbraw/zinc/34/85/67/180348567.db2.gz USZNQSZWPFTPKE-QMMMGPOBSA-N 0 0 207.237 0.468 10 0 BCAERN Cc1nn(C)c(Cl)c1C[NH2+]CC(=O)[O-] ZINC000035384744 180350705 /nfs/dbraw/zinc/35/07/05/180350705.db2.gz YYVSYIFAZFLFAX-UHFFFAOYSA-N 0 0 217.656 0.556 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H](O)C2)c1N ZINC000036749390 180355009 /nfs/dbraw/zinc/35/50/09/180355009.db2.gz NUAYCSSNMHNMMJ-MRVPVSSYSA-N 0 0 210.281 0.272 10 0 BCAERN Cc1nn(C)c(N2CCC[C@H]2CO)c1N ZINC000042433961 180356161 /nfs/dbraw/zinc/35/61/61/180356161.db2.gz HVCMPNCLUZGXAA-QMMMGPOBSA-N 0 0 210.281 0.272 10 0 BCAERN Cc1nn(C)c(N2C[C@H](C)O[C@@H](C)C2)c1N ZINC000036748913 180356437 /nfs/dbraw/zinc/35/64/37/180356437.db2.gz IRPPOETXFVOREC-YUMQZZPRSA-N 0 0 224.308 0.924 10 0 BCAERN Cc1nn(C)c(NC[C@@H]2CCCO2)c1N ZINC000036749093 180357942 /nfs/dbraw/zinc/35/79/42/180357942.db2.gz SFHMLPBMORTQAX-QMMMGPOBSA-N 0 0 210.281 0.902 10 0 BCAERN Cc1nn(C)c(NC[C@@H](C)[NH+](C)C)c1C(=O)[O-] ZINC000104313684 180358701 /nfs/dbraw/zinc/35/87/01/180358701.db2.gz LJJOJUUHMJXOET-SSDOTTSWSA-N 0 0 240.307 0.789 10 0 BCAERN CC(C)C[NH+]1CCN(C[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000725265265 538092263 /nfs/dbraw/zinc/09/22/63/538092263.db2.gz VOIHUGKREAWHEG-NEPJUHHUSA-N 0 0 240.347 0.981 10 0 BCAERN Cc1n[nH]cc1C(=O)N1CC[C@@H](CCO)C1 ZINC000162947091 350482444 /nfs/dbraw/zinc/48/24/44/350482444.db2.gz ARFHBWSSUGLYLA-VIFPVBQESA-N 0 0 223.276 0.563 10 0 BCAERN Cc1nn(CC(=O)N(C)C(C)C)c(C)c1N ZINC000019869488 180383944 /nfs/dbraw/zinc/38/39/44/180383944.db2.gz QESOLAXBEPDDEP-UHFFFAOYSA-N 0 0 224.308 0.949 10 0 BCAERN Cc1nn(C[C@](C)([NH3+])C(=O)[O-])c(C)c1C ZINC000045437938 180391463 /nfs/dbraw/zinc/39/14/63/180391463.db2.gz KJINMJHQUUHERL-JTQLQIEISA-N 0 0 211.265 0.610 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@@H]1C[C@@H]1C(=O)[O-])C2 ZINC000725265734 538093951 /nfs/dbraw/zinc/09/39/51/538093951.db2.gz YAMMGDRFUBUAKT-LRPJSKTQSA-N 0 0 238.287 0.045 10 0 BCAERN Cn1cnnc1C(C)(C)S(C)(=O)=O ZINC000228237807 350534633 /nfs/dbraw/zinc/53/46/33/350534633.db2.gz GJLDJVHPHCCQKK-UHFFFAOYSA-N 0 0 203.267 0.095 10 0 BCAERN CCc1nccn1[C@@H](C)[C@@H](N)C(=O)OC ZINC000710776763 538095415 /nfs/dbraw/zinc/09/54/15/538095415.db2.gz YNBLAKSDWSXXSB-IONNQARKSA-N 0 0 211.265 0.507 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@H](CO)C1 ZINC000051885888 350543788 /nfs/dbraw/zinc/54/37/88/350543788.db2.gz WGYCNYCWOGPBKN-QMMMGPOBSA-N 0 0 207.295 0.039 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)N(C)C)CC2 ZINC000220571055 490613185 /nfs/dbraw/zinc/61/31/85/490613185.db2.gz TYOGIRZERFHAGB-QMMMGPOBSA-N 0 0 207.277 0.911 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1ccnn1CC ZINC000725266637 538096546 /nfs/dbraw/zinc/09/65/46/538096546.db2.gz YBXAIXMPOSYMLL-UHFFFAOYSA-N 0 0 235.247 0.865 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccncc2)CC1 ZINC000616594862 350596975 /nfs/dbraw/zinc/59/69/75/350596975.db2.gz REHPIFCMQUYGQK-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN C[C@H]1CN(Cc2ncnn2C)CCS1 ZINC000177120803 365980324 /nfs/dbraw/zinc/98/03/24/365980324.db2.gz VFTDMMABKGDFSS-QMMMGPOBSA-N 0 0 212.322 0.752 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnn(CC)n1 ZINC000725266642 538096735 /nfs/dbraw/zinc/09/67/35/538096735.db2.gz ZGXWPEPJJHYOMX-UHFFFAOYSA-N 0 0 236.235 0.260 10 0 BCAERN Cc1cnc(CNC[C@@H]2CN(C)CCO2)o1 ZINC000231696611 350633704 /nfs/dbraw/zinc/63/37/04/350633704.db2.gz KRONPMRMXIVWRU-SNVBAGLBSA-N 0 0 225.292 0.403 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000618577299 350659080 /nfs/dbraw/zinc/65/90/80/350659080.db2.gz SKDALDCKDDPTQH-UTLUCORTSA-N 0 0 240.303 0.196 10 0 BCAERN O=S(=O)(c1ccccc1)[C@@H]1CCOCCN1 ZINC000616598329 350659086 /nfs/dbraw/zinc/65/90/86/350659086.db2.gz PBJLAUPCVXDYSA-LLVKDONJSA-N 0 0 241.312 0.796 10 0 BCAERN C[C@H]1CCC[C@@H]1NC(=O)[C@H]1COCCN1 ZINC000309509105 350685436 /nfs/dbraw/zinc/68/54/36/350685436.db2.gz OMGZFASLDCWDOK-LPEHRKFASA-N 0 0 212.293 0.280 10 0 BCAERN OCCN1CCCO[C@@H](c2cocn2)C1 ZINC000616598712 350688325 /nfs/dbraw/zinc/68/83/25/350688325.db2.gz PUAKFJLSUYAINB-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN COC(=O)c1cnc(NCC2CC(O)C2)cn1 ZINC000234574822 350699650 /nfs/dbraw/zinc/69/96/50/350699650.db2.gz QSSZXYKGSHMOHR-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CC(C)[N@@H+]1CCOCC[C@@H]1c1nnn[n-]1 ZINC000616599639 350755318 /nfs/dbraw/zinc/75/53/18/350755318.db2.gz TTXUNDODKSXEJU-MRVPVSSYSA-N 0 0 211.269 0.372 10 0 BCAERN NC(=O)[C@@H]1CCN(Cc2nnc(Cl)s2)C1 ZINC000236278765 350732895 /nfs/dbraw/zinc/73/28/95/350732895.db2.gz MMYGILWGCGUVOQ-RXMQYKEDSA-N 0 0 246.723 0.499 10 0 BCAERN Nc1c[nH+]cc(Br)c1NCC(=O)[O-] ZINC000236371791 350736075 /nfs/dbraw/zinc/73/60/75/350736075.db2.gz CSVAIJVSRNZFOL-UHFFFAOYSA-N 0 0 246.064 0.923 10 0 BCAERN O=C([O-])N1CCN[C@@H](c2ccccc2CO)C1 ZINC000616600136 350779615 /nfs/dbraw/zinc/77/96/15/350779615.db2.gz DHZNQVFQCXNYNZ-LLVKDONJSA-N 0 0 236.271 0.803 10 0 BCAERN CN1CCOC[C@H]1S(=O)(=O)c1ccccc1 ZINC000616600887 350781103 /nfs/dbraw/zinc/78/11/03/350781103.db2.gz JQTNIUMGIXYTHC-LLVKDONJSA-N 0 0 241.312 0.748 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccccc1CO ZINC000616602597 350791757 /nfs/dbraw/zinc/79/17/57/350791757.db2.gz SQRHRLXAAOMPMB-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC1=O ZINC000005760061 191122602 /nfs/dbraw/zinc/12/26/02/191122602.db2.gz UPOUGDHEEGKEGS-IUCAKERBSA-N 0 0 212.293 0.672 10 0 biogenic,in-vitro BCAERN CS(=O)(=O)N1CC[C@H](c2cn[nH]c2)C1 ZINC000616610799 350807207 /nfs/dbraw/zinc/80/72/07/350807207.db2.gz FELMIWZIZMZEJF-ZETCQYMHSA-N 0 0 215.278 0.159 10 0 BCAERN CCOC(=O)N1CC[C@H](c2nnc[nH]2)C1 ZINC000616610361 350808600 /nfs/dbraw/zinc/80/86/00/350808600.db2.gz OQTVCSKAOCTXET-ZETCQYMHSA-N 0 0 210.237 0.751 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cocn2)C1 ZINC000616611608 350809966 /nfs/dbraw/zinc/80/99/66/350809966.db2.gz PUYUBIRPHILQSW-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN O=S(=O)(c1ncc[n-]1)N1C[C@H]2CCC[C@@H]21 ZINC000632107319 350813433 /nfs/dbraw/zinc/81/34/33/350813433.db2.gz UVSZCCVIRLNECP-SFYZADRCSA-N 0 0 227.289 0.583 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2conn2)C1 ZINC000616617416 350867523 /nfs/dbraw/zinc/86/75/23/350867523.db2.gz CVNGBWOYRNETEG-ZETCQYMHSA-N 0 0 231.277 0.209 10 0 BCAERN C[N@@H+]1CCC[C@@H]1Cn1cc(C(=O)[O-])cn1 ZINC000306678897 350833361 /nfs/dbraw/zinc/83/33/61/350833361.db2.gz ANQNPXITTBPGQR-SECBINFHSA-N 0 0 209.249 0.676 10 0 BCAERN O=C(CN1CC(O)C1)c1cccc(F)c1 ZINC000306681526 350838072 /nfs/dbraw/zinc/83/80/72/350838072.db2.gz OEOWCWOZOFMPEY-UHFFFAOYSA-N 0 0 209.220 0.685 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ncccn1 ZINC000616615155 350845522 /nfs/dbraw/zinc/84/55/22/350845522.db2.gz HDPNYDCVNMLHQS-MRVPVSSYSA-N 0 0 242.304 0.207 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cnno1 ZINC000616615254 350846288 /nfs/dbraw/zinc/84/62/88/350846288.db2.gz JVIRIZGFJQVRSE-SSDOTTSWSA-N 0 0 231.277 0.556 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cocn1 ZINC000616615970 350852041 /nfs/dbraw/zinc/85/20/41/350852041.db2.gz HDJDRNDZFIQCKE-QMMMGPOBSA-N 0 0 231.277 0.405 10 0 BCAERN O[C@@H]1CN(CC(F)F)CCC1(F)F ZINC000306707287 350854974 /nfs/dbraw/zinc/85/49/74/350854974.db2.gz JRHMMCQLGCCGGB-RXMQYKEDSA-N 0 0 201.163 0.953 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H]1c1ccnnc1 ZINC000616616523 350855937 /nfs/dbraw/zinc/85/59/37/350855937.db2.gz XPWMZDYKHQUHET-JTQLQIEISA-N 0 0 241.316 0.963 10 0 BCAERN COC(=O)N1CCC[C@H](c2nnc[nH]2)C1 ZINC000616617275 350864157 /nfs/dbraw/zinc/86/41/57/350864157.db2.gz LLEYONKGNMVVON-ZETCQYMHSA-N 0 0 210.237 0.751 10 0 BCAERN COc1ncc(Br)cc1CC(N)=O ZINC000306676498 350827686 /nfs/dbraw/zinc/82/76/86/350827686.db2.gz WFYUJTRGNVNLRB-UHFFFAOYSA-N 0 0 245.076 0.881 10 0 BCAERN Cc1oc(C(=O)[O-])cc1CN1CC[NH2+]CC1 ZINC000051361479 180529379 /nfs/dbraw/zinc/52/93/79/180529379.db2.gz UOSHUFSVLMTOHO-UHFFFAOYSA-N 0 0 224.260 0.691 10 0 BCAERN O=C1CN[C@@]2(CCC[C@@H](C(F)F)C2)N1 ZINC000306736272 350907311 /nfs/dbraw/zinc/90/73/11/350907311.db2.gz XHIYZFHHVOJYOY-MUWHJKNJSA-N 0 0 204.220 0.857 10 0 BCAERN NC(=O)N1CCC[C@H](c2ccncn2)C1 ZINC000616618400 350907494 /nfs/dbraw/zinc/90/74/94/350907494.db2.gz XQXZPXZKIFXMDB-QMMMGPOBSA-N 0 0 206.249 0.735 10 0 BCAERN Cc1ncc(C(=O)c2cn(C)cn2)n1C ZINC000306737894 350909986 /nfs/dbraw/zinc/90/99/86/350909986.db2.gz ZRACJWFMPXQXJM-UHFFFAOYSA-N 0 0 204.233 0.693 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccnnc1 ZINC000616618827 350925108 /nfs/dbraw/zinc/92/51/08/350925108.db2.gz NQWOEBBXYUCANM-VIFPVBQESA-N 0 0 242.304 0.207 10 0 BCAERN NC(=O)N1CCC(c2cccnn2)CC1 ZINC000616619631 350927532 /nfs/dbraw/zinc/92/75/32/350927532.db2.gz HYINGERMDIKNTJ-UHFFFAOYSA-N 0 0 206.249 0.735 10 0 BCAERN NC(=O)N1CCC(c2cccc(N)n2)CC1 ZINC000616619457 350927676 /nfs/dbraw/zinc/92/76/76/350927676.db2.gz HURLLQHKTGBGJD-UHFFFAOYSA-N 0 0 220.276 0.922 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2ccon2)C1 ZINC000616619970 350928563 /nfs/dbraw/zinc/92/85/63/350928563.db2.gz MAFFSZDDZGWBBJ-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN CS(=O)(=O)N1CCC(c2cnno2)CC1 ZINC000616619859 350928589 /nfs/dbraw/zinc/92/85/89/350928589.db2.gz JUBMJYLWZMBPLQ-UHFFFAOYSA-N 0 0 231.277 0.209 10 0 BCAERN [NH3+][C@@H]1COCCN(C(=O)NCc2ccccc2)C1 ZINC000306748816 350934738 /nfs/dbraw/zinc/93/47/38/350934738.db2.gz CYLOCDZYRBZLAF-LBPRGKRZSA-N 0 0 249.314 0.556 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@@H](C)[C@@H](C2CC2)N1 ZINC000228652363 350936406 /nfs/dbraw/zinc/93/64/06/350936406.db2.gz FLUCGFSTPKPEGM-FJXKBIBVSA-N 0 0 203.307 0.560 10 0 BCAERN COc1nc([C@H](O)c2cn[nH]n2)cs1 ZINC000306713645 350875040 /nfs/dbraw/zinc/87/50/40/350875040.db2.gz VWBBIGYXUCDWRR-ZCFIWIBFSA-N 0 0 212.234 0.352 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cocn2)C1 ZINC000616618000 350881217 /nfs/dbraw/zinc/88/12/17/350881217.db2.gz OGYZDYVNFVJIGD-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN O[C@H](CNc1ncns1)[C@H]1CCOC1 ZINC000306723877 350890928 /nfs/dbraw/zinc/89/09/28/350890928.db2.gz HRUSZJZZQQZLOL-NKWVEPMBSA-N 0 0 215.278 0.347 10 0 BCAERN COc1cc(F)cc(F)c1S(N)(=O)=O ZINC000306724945 350892023 /nfs/dbraw/zinc/89/20/23/350892023.db2.gz WAFSOOCJSNNPKH-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1ncncc1C(N)=S ZINC000306725958 350897149 /nfs/dbraw/zinc/89/71/49/350897149.db2.gz LJIDWSANRVDDHD-VDTYLAMSSA-N 0 0 208.290 0.931 10 0 BCAERN CNc1nc(N)c(C(=O)N(C)C)s1 ZINC000128923649 350897301 /nfs/dbraw/zinc/89/73/01/350897301.db2.gz GISSHAWLCOVSTI-UHFFFAOYSA-N 0 0 200.267 0.469 10 0 BCAERN O=C([C@H]1CCS(=O)(=O)C1)C1CCOCC1 ZINC000052176231 350960365 /nfs/dbraw/zinc/96/03/65/350960365.db2.gz XIJKMBAZQDJLEG-VIFPVBQESA-N 0 0 232.301 0.417 10 0 BCAERN NS(=O)(=O)N1CCC(c2cnco2)CC1 ZINC000616621108 350967941 /nfs/dbraw/zinc/96/79/41/350967941.db2.gz YCKIWJCNTBPUNI-UHFFFAOYSA-N 0 0 231.277 0.058 10 0 BCAERN Cc1nc(NC(=O)C(F)(F)Cl)n[nH]1 ZINC000306756583 350969900 /nfs/dbraw/zinc/96/99/00/350969900.db2.gz MJWCJAUNKVGERK-UHFFFAOYSA-N 0 0 210.571 0.883 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ncn(C)c1Cl ZINC000052288767 350976265 /nfs/dbraw/zinc/97/62/65/350976265.db2.gz WUTMAEGAOYHEOA-WDSKDSINSA-N 0 0 249.723 0.760 10 0 BCAERN CC(C)(C(N)=O)n1ccc(=O)[nH]c1=S ZINC000052313371 350979796 /nfs/dbraw/zinc/97/97/96/350979796.db2.gz DAVAHBXCSPCJQX-UHFFFAOYSA-N 0 0 213.262 0.126 10 0 BCAERN C[C@@H]1C[C@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000052298325 350981792 /nfs/dbraw/zinc/98/17/92/350981792.db2.gz VWPTWXHLIUKVCT-IYSWYEEDSA-N 0 0 201.251 0.096 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@H]1CCS[C@H]1C ZINC000306762207 350988521 /nfs/dbraw/zinc/98/85/21/350988521.db2.gz DKAHFOPACGQIMU-RNJXMRFFSA-N 0 0 200.307 0.658 10 0 BCAERN OC1CN(c2nc(Cl)nnc2Cl)C1 ZINC000306764947 351000536 /nfs/dbraw/zinc/00/05/36/351000536.db2.gz LELUDVOCUKNFLP-UHFFFAOYSA-N 0 0 221.047 0.359 10 0 BCAERN Nc1ncc(C2(O)CCOCC2)s1 ZINC000159803010 351003698 /nfs/dbraw/zinc/00/36/98/351003698.db2.gz REIGYWLLOSRIOV-UHFFFAOYSA-N 0 0 200.263 0.723 10 0 BCAERN NS(=O)(=O)N1CCC(c2ccno2)CC1 ZINC000616620681 350944837 /nfs/dbraw/zinc/94/48/37/350944837.db2.gz RDBSRGXZCHHYAL-UHFFFAOYSA-N 0 0 231.277 0.058 10 0 BCAERN CCOC(=O)COCC1CCOCC1 ZINC000052145149 350955853 /nfs/dbraw/zinc/95/58/53/350955853.db2.gz USNAGSOYZWBXLB-UHFFFAOYSA-N 0 0 202.250 0.993 10 0 BCAERN C[C@H](NN)c1cnn(C)c1Br ZINC000306775509 351016739 /nfs/dbraw/zinc/01/67/39/351016739.db2.gz WXXJUSOBVIDEQT-BYPYZUCNSA-N 0 0 219.086 0.707 10 0 BCAERN NC(=O)c1[nH]c(=O)ccc1C(F)(F)F ZINC000306782440 351030434 /nfs/dbraw/zinc/03/04/34/351030434.db2.gz QTCNHHBQHBZRET-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN C[C@@]1(N2C[C@H](O)CO2)CCC[C@]1(C)O ZINC000306784784 351036116 /nfs/dbraw/zinc/03/61/16/351036116.db2.gz IPQZRHOPBPDHMN-AEJSXWLSSA-N 0 0 201.266 0.288 10 0 BCAERN O=C(c1cncc(Cl)n1)N1CCOC1 ZINC000306791701 351041249 /nfs/dbraw/zinc/04/12/49/351041249.db2.gz YRRUORJMBMFMCO-UHFFFAOYSA-N 0 0 213.624 0.560 10 0 BCAERN O=C1CNC(=O)N1Cc1ccnc(Cl)n1 ZINC000306806331 351056099 /nfs/dbraw/zinc/05/60/99/351056099.db2.gz JJUQMQVHRSUVLR-UHFFFAOYSA-N 0 0 226.623 0.182 10 0 BCAERN COC(=O)[C@H]1CCCN([S@](C)=O)C1 ZINC000306804103 351058611 /nfs/dbraw/zinc/05/86/11/351058611.db2.gz WYSJPCSIGYCMSS-CPFSXVBKSA-N 0 0 205.279 0.165 10 0 BCAERN C[S@](=O)Nc1nc(Cl)ncc1F ZINC000306807953 351060154 /nfs/dbraw/zinc/06/01/54/351060154.db2.gz NOQIFWKPXJREIN-LBPRGKRZSA-N 0 0 209.633 0.975 10 0 BCAERN C[C@H](O)C[C@@H]1CCCCN1[S@](C)=O ZINC000306810320 351064089 /nfs/dbraw/zinc/06/40/89/351064089.db2.gz UHPQLOVUTDQPFO-RVBZMBCESA-N 0 0 205.323 0.905 10 0 BCAERN Nc1ncc([C@@]2(O)CCCOC2)s1 ZINC000159831630 351010491 /nfs/dbraw/zinc/01/04/91/351010491.db2.gz HUSRJFLRFDNMLR-MRVPVSSYSA-N 0 0 200.263 0.723 10 0 BCAERN CCC(=O)CN1CCCCS1(=O)=O ZINC000306771228 351013219 /nfs/dbraw/zinc/01/32/19/351013219.db2.gz RFRQRYQIJRXOGV-UHFFFAOYSA-N 0 0 205.279 0.391 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ncc[nH]2)CC1 ZINC000616630198 351102398 /nfs/dbraw/zinc/10/23/98/351102398.db2.gz MRYYDFLOCHQOCJ-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cc[nH]n2)CC1 ZINC000616630495 351103671 /nfs/dbraw/zinc/10/36/71/351103671.db2.gz ZMOKIRSRNCUTLU-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](C(F)F)CC1 ZINC000616631121 351104705 /nfs/dbraw/zinc/10/47/05/351104705.db2.gz RPADUEYCXXZYBB-LURJTMIESA-N 0 0 228.264 0.557 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](n2ccnc2)CC1 ZINC000616631327 351105106 /nfs/dbraw/zinc/10/51/06/351105106.db2.gz XVVWKSRHEVHXDX-JTQLQIEISA-N 0 0 243.332 0.870 10 0 BCAERN NC(=O)N1CCC[C@@H]1c1cccc(N)n1 ZINC000616631610 351105259 /nfs/dbraw/zinc/10/52/59/351105259.db2.gz BJJYKTAHZJIHAG-MRVPVSSYSA-N 0 0 206.249 0.879 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2cn[nH]n2)C1 ZINC000616631290 351105426 /nfs/dbraw/zinc/10/54/26/351105426.db2.gz VXWCHQOEYDTJQL-SSDOTTSWSA-N 0 0 209.253 0.453 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ccno2)CC1 ZINC000616627197 351107886 /nfs/dbraw/zinc/10/78/86/351107886.db2.gz FULXYCFCWABRHU-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cccc(N)n2)C1 ZINC000616632937 351113823 /nfs/dbraw/zinc/11/38/23/351113823.db2.gz FIQHYSHOXFMFRR-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2conn2)C1 ZINC000616633095 351114751 /nfs/dbraw/zinc/11/47/51/351114751.db2.gz IGFOJKPIZBEQRM-SSDOTTSWSA-N 0 0 226.236 0.172 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cncnc2)C1 ZINC000616633381 351114948 /nfs/dbraw/zinc/11/49/48/351114948.db2.gz SPEWGNTVQBVDMU-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccccn2)C1 ZINC000616635298 351119174 /nfs/dbraw/zinc/11/91/74/351119174.db2.gz OWAZVDODLMLQJA-VIFPVBQESA-N 0 0 206.249 0.107 10 0 BCAERN CC[C@H](C)[C@@H](O)C(=O)NCCSC ZINC000388801021 363010273 /nfs/dbraw/zinc/01/02/73/363010273.db2.gz OOXDBLZGHXJXQC-JGVFFNPUSA-N 0 0 205.323 0.873 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ccncc2)C1 ZINC000616621862 351084699 /nfs/dbraw/zinc/08/46/99/351084699.db2.gz XGJWEUUHIZOFBH-SNVBAGLBSA-N 0 0 241.316 0.465 10 0 BCAERN NC(=O)N1CCCCC[C@H]1c1nc[nH]n1 ZINC000616624696 351091696 /nfs/dbraw/zinc/09/16/96/351091696.db2.gz WFDKGGYFDYZHFP-ZETCQYMHSA-N 0 0 209.253 0.801 10 0 BCAERN CC(=O)[C@H]1CCCCCN1S(N)(=O)=O ZINC000616624782 351092985 /nfs/dbraw/zinc/09/29/85/351092985.db2.gz JOJHZXIYPZHQCI-MRVPVSSYSA-N 0 0 220.294 0.024 10 0 BCAERN CC(=O)N1CCCC[C@@H](c2cn[nH]n2)C1 ZINC000616627434 351094637 /nfs/dbraw/zinc/09/46/37/351094637.db2.gz DBPLTZHZVBPTQP-SECBINFHSA-N 0 0 208.265 0.921 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2c[nH]cn2)C1 ZINC000616629389 351099997 /nfs/dbraw/zinc/09/99/97/351099997.db2.gz JMOSXAYFFAIOLM-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ccncn1 ZINC000616640450 351146033 /nfs/dbraw/zinc/14/60/33/351146033.db2.gz ZKKZRFBLTWDDAK-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2c[nH]cn2)C1 ZINC000616654993 351192045 /nfs/dbraw/zinc/19/20/45/351192045.db2.gz QATZZDXBWCFFNR-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN OC[C@@]1(Cc2cnns2)CCCOC1 ZINC000306836285 351146937 /nfs/dbraw/zinc/14/69/37/351146937.db2.gz UFWBGYLXCNOPIK-VIFPVBQESA-N 0 0 214.290 0.870 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1cnco1 ZINC000616640947 351148350 /nfs/dbraw/zinc/14/83/50/351148350.db2.gz DAAACQRXVUHUTL-SSDOTTSWSA-N 0 0 232.261 0.008 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1ccccc1N ZINC000616641765 351151016 /nfs/dbraw/zinc/15/10/16/351151016.db2.gz NGSCTVOFDXBVAG-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1ccon1 ZINC000616641965 351152261 /nfs/dbraw/zinc/15/22/61/351152261.db2.gz SVFVDWDXTVGFMS-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1cn[nH]c1 ZINC000616641798 351152496 /nfs/dbraw/zinc/15/24/96/351152496.db2.gz PWQQFYVZGBWRMM-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccncc1 ZINC000616642780 351154562 /nfs/dbraw/zinc/15/45/62/351154562.db2.gz WJGJXMMTHMABEJ-VIFPVBQESA-N 0 0 207.233 0.534 10 0 BCAERN CCOC(=O)N1CCO[C@H](n2ccnc2)C1 ZINC000616643338 351156059 /nfs/dbraw/zinc/15/60/59/351156059.db2.gz HXDTYZWPFRGMST-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2cocn2)C1 ZINC000616655172 351192733 /nfs/dbraw/zinc/19/27/33/351192733.db2.gz VPAPEJRLZUCKSM-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cccc(N)n2)C1 ZINC000616655165 351192783 /nfs/dbraw/zinc/19/27/83/351192783.db2.gz VGXLLBYRHASVDC-SECBINFHSA-N 0 0 236.275 0.506 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccncn2)C1 ZINC000616655122 351192867 /nfs/dbraw/zinc/19/28/67/351192867.db2.gz SYBPVKUXFCJSRS-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)c1ccccc1[C@@H]1CN(C(N)=O)CCO1 ZINC000616643961 351159901 /nfs/dbraw/zinc/15/99/01/351159901.db2.gz KSUNWDVELJVGMI-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN CC(=O)N[C@H]1CN(Cc2ccccc2)CCO1 ZINC000616644028 351160729 /nfs/dbraw/zinc/16/07/29/351160729.db2.gz CELUQUWVEQVXRG-CYBMUJFWSA-N 0 0 234.299 0.981 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ncco2)C1 ZINC000616644539 351161584 /nfs/dbraw/zinc/16/15/84/351161584.db2.gz ZOGGZDMFXVOZIU-ZETCQYMHSA-N 0 0 232.261 0.008 10 0 BCAERN OCCN1CCCOC[C@H]1c1ncccn1 ZINC000616644717 351161918 /nfs/dbraw/zinc/16/19/18/351161918.db2.gz GXLSSANGCZNKPO-JTQLQIEISA-N 0 0 223.276 0.232 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccnnc2)C1 ZINC000616647089 351164061 /nfs/dbraw/zinc/16/40/61/351164061.db2.gz ATWWHHNBHMKOAL-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN OCCN1CCCOC[C@H]1c1cocn1 ZINC000616645862 351169614 /nfs/dbraw/zinc/16/96/14/351169614.db2.gz QCWSCOVNNNHIMC-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCCOC[C@@H]1c1cnco1 ZINC000616646160 351170304 /nfs/dbraw/zinc/17/03/04/351170304.db2.gz OTTJMDGYUFHSSN-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN CC(C)(C)OC(=O)NCCN1CCO[C@@H](O)C1 ZINC000616646821 351172034 /nfs/dbraw/zinc/17/20/34/351172034.db2.gz NCXFTWRZDRKKBC-SECBINFHSA-N 0 0 246.307 0.162 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1CCO ZINC000616649965 351172130 /nfs/dbraw/zinc/17/21/30/351172130.db2.gz ROCPQHQKEWIRNS-SECBINFHSA-N 0 0 217.265 0.616 10 0 BCAERN OCCN1CCCOC[C@@H]1c1ccno1 ZINC000616646807 351172536 /nfs/dbraw/zinc/17/25/36/351172536.db2.gz WKQQXPWKCOFDKM-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN CC(=O)N1CCCO[C@H](c2nc[nH]n2)C1 ZINC000616650227 351173006 /nfs/dbraw/zinc/17/30/06/351173006.db2.gz AUYXYQMVALWJNI-QMMMGPOBSA-N 0 0 210.237 0.115 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1cn[nH]n1 ZINC000616650126 351173480 /nfs/dbraw/zinc/17/34/80/351173480.db2.gz XXPSLUBYAMGNPB-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cncnc1 ZINC000616647930 351174789 /nfs/dbraw/zinc/17/47/89/351174789.db2.gz JRKIFKWIMYWOJR-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN Nc1ccc([C@@H]2CN(CCO)CCO2)cc1 ZINC000616649514 351178910 /nfs/dbraw/zinc/17/89/10/351178910.db2.gz WTAIDUHUPMZPQL-LBPRGKRZSA-N 0 0 222.288 0.634 10 0 BCAERN CCOC(=O)[C@@H]1COCCCN1C(=O)OC ZINC000616649592 351179215 /nfs/dbraw/zinc/17/92/15/351179215.db2.gz MHUSGUCOCUNAFT-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cnco1 ZINC000616649753 351179831 /nfs/dbraw/zinc/17/98/31/351179831.db2.gz XUZPWCWFZBUCQQ-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccncn1 ZINC000616649735 351180177 /nfs/dbraw/zinc/18/01/77/351180177.db2.gz XFODKBNYLMVKBQ-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cccnn2)C1 ZINC000616651131 351181689 /nfs/dbraw/zinc/18/16/89/351181689.db2.gz QFKFVCOSCSHQMZ-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](c2nnn[n-]2)C1 ZINC000616651297 351181900 /nfs/dbraw/zinc/18/19/00/351181900.db2.gz GURNAPRDXCWJAF-SSDOTTSWSA-N 0 0 241.251 0.120 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2cocn2)C1 ZINC000616651561 351182541 /nfs/dbraw/zinc/18/25/41/351182541.db2.gz VPAPEJRLZUCKSM-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cn[nH]c2)C1 ZINC000616651509 351182740 /nfs/dbraw/zinc/18/27/40/351182740.db2.gz VDGYYWCWZWRKPK-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)N1CCCO[C@H](c2cc[nH]n2)C1 ZINC000616650583 351184339 /nfs/dbraw/zinc/18/43/39/351184339.db2.gz DHPFOYADNMTBEN-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ncc[nH]2)C1 ZINC000616650576 351184355 /nfs/dbraw/zinc/18/43/55/351184355.db2.gz HLVJKPKCWHWGQE-ZETCQYMHSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)N1CCCO[C@H](n2cccn2)C1 ZINC000616650555 351184449 /nfs/dbraw/zinc/18/44/49/351184449.db2.gz CSSNHCIZOAFZCL-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN CCOC(=O)[C@H]1CN(C(=O)OC)CCCO1 ZINC000616651804 351188782 /nfs/dbraw/zinc/18/87/82/351188782.db2.gz JXERKHUZTFFMBY-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN NC(=O)N1CCN[C@@H](c2ccccc2F)C1 ZINC000616653239 351189244 /nfs/dbraw/zinc/18/92/44/351189244.db2.gz KARUWFSRCHQUKB-SNVBAGLBSA-N 0 0 223.251 0.851 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccncn1 ZINC000616636658 351128124 /nfs/dbraw/zinc/12/81/24/351128124.db2.gz WUILPYIEYCXPHQ-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cocn1 ZINC000616636661 351128201 /nfs/dbraw/zinc/12/82/01/351128201.db2.gz ADCMXJXDJVOASC-SECBINFHSA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ccon1 ZINC000616637371 351132389 /nfs/dbraw/zinc/13/23/89/351132389.db2.gz LRUGKZIQWWDJGD-SECBINFHSA-N 0 0 225.248 0.777 10 0 BCAERN Nc1ccccc1[C@H]1COCCN1CCO ZINC000616637702 351134837 /nfs/dbraw/zinc/13/48/37/351134837.db2.gz PAPGXGWGHKCOAR-GFCCVEGCSA-N 0 0 222.288 0.634 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ncccn1 ZINC000616637934 351136515 /nfs/dbraw/zinc/13/65/15/351136515.db2.gz SDZYMJFIWUPXMN-VIFPVBQESA-N 0 0 236.275 0.579 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccno1 ZINC000616638688 351140566 /nfs/dbraw/zinc/14/05/66/351140566.db2.gz DLFDQMCONZVLHV-SSDOTTSWSA-N 0 0 212.205 0.814 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cnco1 ZINC000616638561 351140687 /nfs/dbraw/zinc/14/06/87/351140687.db2.gz YGKYIBAIBXPOAZ-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cncnc1 ZINC000616638703 351140820 /nfs/dbraw/zinc/14/08/20/351140820.db2.gz DRJFNHWBAUMRHR-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000616639213 351142096 /nfs/dbraw/zinc/14/20/96/351142096.db2.gz IBWQZSSJSPTQOU-MRVPVSSYSA-N 0 0 211.221 0.549 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccno2)C1 ZINC000616675572 351243068 /nfs/dbraw/zinc/24/30/68/351243068.db2.gz GSUKHXKYFRCGHL-MRVPVSSYSA-N 0 0 212.205 0.814 10 0 BCAERN OCC[C@@H]1CN(CCO)c2ccccc2N1 ZINC000616680336 351246691 /nfs/dbraw/zinc/24/66/91/351246691.db2.gz BNOKJQDTMYRFSE-SNVBAGLBSA-N 0 0 222.288 0.662 10 0 BCAERN [NH3+]CCN1CCc2ccccc2[C@H]1c1nnn[n-]1 ZINC000616678988 351249208 /nfs/dbraw/zinc/24/92/08/351249208.db2.gz AUZBEZBPTPCDKO-NSHDSACASA-N 0 0 244.302 0.106 10 0 BCAERN OCCN1CCc2ccccc2[C@H]1c1nc[nH]n1 ZINC000616679474 351250120 /nfs/dbraw/zinc/25/01/20/351250120.db2.gz UNHBLERUKFOAPL-LBPRGKRZSA-N 0 0 244.298 0.745 10 0 BCAERN Cc1c(N)noc1[C@@H](C)S(C)(=O)=O ZINC000168002868 351250206 /nfs/dbraw/zinc/25/02/06/351250206.db2.gz HNDDVFNNVLVPMS-RXMQYKEDSA-N 0 0 204.251 0.671 10 0 BCAERN OCC[C@H]1CN(CCO)c2ccccc2N1 ZINC000616681959 351252198 /nfs/dbraw/zinc/25/21/98/351252198.db2.gz BNOKJQDTMYRFSE-JTQLQIEISA-N 0 0 222.288 0.662 10 0 BCAERN OCCN1c2ccccc2NC[C@@H]1CO ZINC000616682748 351253519 /nfs/dbraw/zinc/25/35/19/351253519.db2.gz BULXSOAPDUCNGC-SECBINFHSA-N 0 0 208.261 0.272 10 0 BCAERN OCCN1c2ccccc2NC[C@H]1CO ZINC000616682754 351253528 /nfs/dbraw/zinc/25/35/28/351253528.db2.gz BULXSOAPDUCNGC-VIFPVBQESA-N 0 0 208.261 0.272 10 0 BCAERN CC(=O)N1C[C@H](C(N)=O)Nc2ccccc21 ZINC000616684490 351255237 /nfs/dbraw/zinc/25/52/37/351255237.db2.gz KILGKCUNGUBJNF-SECBINFHSA-N 0 0 219.244 0.319 10 0 BCAERN [NH3+]CCN1C[C@H](c2nnn[n-]2)Nc2ccccc21 ZINC000616685525 351257599 /nfs/dbraw/zinc/25/75/99/351257599.db2.gz PDOSDTKUHVVEKQ-SECBINFHSA-N 0 0 245.290 0.132 10 0 BCAERN NC(=O)N1CCCO[C@@H](OC(F)(F)F)C1 ZINC000616654417 351195463 /nfs/dbraw/zinc/19/54/63/351195463.db2.gz AZYDJHVGUQCRSX-YFKPBYRVSA-N 0 0 228.170 0.650 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cnoc2)C1 ZINC000616654398 351195622 /nfs/dbraw/zinc/19/56/22/351195622.db2.gz AGPISYCSXURDTP-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cn[nH]n2)C1 ZINC000616654495 351195725 /nfs/dbraw/zinc/19/57/25/351195725.db2.gz FXACLMIXDKSCPO-SECBINFHSA-N 0 0 210.237 0.115 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccccc2CO)C1 ZINC000616656812 351197047 /nfs/dbraw/zinc/19/70/47/351197047.db2.gz SSRLWMAPMAOKBR-CYBMUJFWSA-N 0 0 234.299 0.672 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1ncc[nH]1 ZINC000616656781 351197403 /nfs/dbraw/zinc/19/74/03/351197403.db2.gz GZBAABOIWUIXQK-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cn[nH]c1 ZINC000616657213 351198173 /nfs/dbraw/zinc/19/81/73/351198173.db2.gz RRBJQIMPAHQRMQ-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ccncn2)C1 ZINC000616657336 351198340 /nfs/dbraw/zinc/19/83/40/351198340.db2.gz DZKOJZVRWMSWAU-SECBINFHSA-N 0 0 237.259 0.659 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1cc[nH]n1 ZINC000616657491 351198886 /nfs/dbraw/zinc/19/88/86/351198886.db2.gz CTFLEPPNBZDCAT-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccncn1 ZINC000616657774 351198938 /nfs/dbraw/zinc/19/89/38/351198938.db2.gz OFWFHJYWBUXSEP-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1CCO ZINC000616657500 351199104 /nfs/dbraw/zinc/19/91/04/351199104.db2.gz BEFRAWJSIAIHMN-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cccc(N)n1 ZINC000616657896 351199658 /nfs/dbraw/zinc/19/96/58/351199658.db2.gz ZKAVMNZWKNSUSO-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccon1 ZINC000616657854 351199824 /nfs/dbraw/zinc/19/98/24/351199824.db2.gz XMKSZWDLVOEGNL-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cnoc1 ZINC000616657823 351199937 /nfs/dbraw/zinc/19/99/37/351199937.db2.gz QEJGVADRCIHQHQ-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1ccno1 ZINC000616657790 351200075 /nfs/dbraw/zinc/20/00/75/351200075.db2.gz OSSKUTPTBJACJU-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccccc2N)C1 ZINC000616658156 351200483 /nfs/dbraw/zinc/20/04/83/351200483.db2.gz XYTBXEOOVVMRRJ-GFCCVEGCSA-N 0 0 219.288 0.762 10 0 BCAERN CCOC(=O)[C@@H]1CCOCCN1C(=O)OCC ZINC000616656128 351201602 /nfs/dbraw/zinc/20/16/02/351201602.db2.gz BFMALJDXJSFYKQ-VIFPVBQESA-N 0 0 245.275 0.797 10 0 BCAERN OCCN1CCOCC[C@H]1c1ncco1 ZINC000616656170 351202439 /nfs/dbraw/zinc/20/24/39/351202439.db2.gz LJPGAKFAHHGMEL-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1c1cnno1 ZINC000616660332 351203120 /nfs/dbraw/zinc/20/31/20/351203120.db2.gz XQTJUJZENRPNPQ-QMMMGPOBSA-N 0 0 241.247 0.990 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1C(=O)OC ZINC000616660310 351203188 /nfs/dbraw/zinc/20/31/88/351203188.db2.gz WETLZBQXTJYIHG-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cn[nH]c1 ZINC000616658343 351204262 /nfs/dbraw/zinc/20/42/62/351204262.db2.gz RRBJQIMPAHQRMQ-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1c1cocn1 ZINC000616658569 351204544 /nfs/dbraw/zinc/20/45/44/351204544.db2.gz VSUIFUMDFDMYRD-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1c[nH]cn1 ZINC000616659002 351205208 /nfs/dbraw/zinc/20/52/08/351205208.db2.gz XLYVSFCWHMWORR-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1CCOC[C@@H](c2ccon2)C1 ZINC000616659238 351205946 /nfs/dbraw/zinc/20/59/46/351205946.db2.gz DKUOEIVXMLCWFZ-VIFPVBQESA-N 0 0 212.249 0.083 10 0 BCAERN COC(=O)N1CCOC[C@H](CCO)C1 ZINC000616659062 351205956 /nfs/dbraw/zinc/20/59/56/351205956.db2.gz NLUMMGMOEOYINJ-MRVPVSSYSA-N 0 0 203.238 0.084 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1cn[nH]c1 ZINC000616660724 351213499 /nfs/dbraw/zinc/21/34/99/351213499.db2.gz WMMXHMMLVCCJKZ-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2cn[nH]c2)C1 ZINC000616661204 351214061 /nfs/dbraw/zinc/21/40/61/351214061.db2.gz LSPVMYNUQQIWBL-JTQLQIEISA-N 0 0 239.275 0.982 10 0 BCAERN CC(=O)N1CCOC[C@H](n2cccn2)C1 ZINC000616663076 351214665 /nfs/dbraw/zinc/21/46/65/351214665.db2.gz IDOIHHVXRGMHAN-SNVBAGLBSA-N 0 0 209.249 0.303 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cocn2)C1 ZINC000616663147 351214822 /nfs/dbraw/zinc/21/48/22/351214822.db2.gz IJBGZCUGAYPWPZ-VIFPVBQESA-N 0 0 210.233 0.637 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cccnn2)C1 ZINC000616663089 351214828 /nfs/dbraw/zinc/21/48/28/351214828.db2.gz IOVYVKCPTGHADZ-SNVBAGLBSA-N 0 0 221.260 0.439 10 0 BCAERN COC(=O)N1CCO[C@H](n2ccnc2)CC1 ZINC000616663421 351215222 /nfs/dbraw/zinc/21/52/22/351215222.db2.gz HZMXZZVZQIHDDG-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN CCOC(=O)N1CCO[C@@H](C(=O)OC)CC1 ZINC000616662319 351217492 /nfs/dbraw/zinc/21/74/92/351217492.db2.gz GMHSHBKMOATOPB-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ccno2)C1 ZINC000616662424 351218506 /nfs/dbraw/zinc/21/85/06/351218506.db2.gz ATFJPNOCYJBGHN-ZETCQYMHSA-N 0 0 211.221 0.169 10 0 BCAERN NC(=O)N1CCOC[C@@H](c2ncco2)C1 ZINC000616662838 351218740 /nfs/dbraw/zinc/21/87/40/351218740.db2.gz GJBZWQNCSDYARK-ZETCQYMHSA-N 0 0 211.221 0.169 10 0 BCAERN COC(=O)N1CCO[C@H](c2ncc[nH]2)CC1 ZINC000616664170 351219010 /nfs/dbraw/zinc/21/90/10/351219010.db2.gz PJMMHIKTIJEZHS-QMMMGPOBSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)[C@@H]1COCCN(C(C)=O)C1 ZINC000616662801 351219122 /nfs/dbraw/zinc/21/91/22/351219122.db2.gz FQMBMUXJAZUFOC-VIFPVBQESA-N 0 0 215.249 0.044 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cnoc2)C1 ZINC000616664606 351219695 /nfs/dbraw/zinc/21/96/95/351219695.db2.gz ZDAKSZWTTFHOKG-SNVBAGLBSA-N 0 0 210.233 0.637 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cnoc2)C1 ZINC000616664388 351219700 /nfs/dbraw/zinc/21/97/00/351219700.db2.gz SRNQGHKUSMYJTI-MRVPVSSYSA-N 0 0 211.221 0.169 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2ccno2)C1 ZINC000616664424 351219834 /nfs/dbraw/zinc/21/98/34/351219834.db2.gz UTLRVUBFXFRACM-MRVPVSSYSA-N 0 0 246.288 0.050 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2ccon2)C1 ZINC000616664778 351220724 /nfs/dbraw/zinc/22/07/24/351220724.db2.gz XMVBRBOZNARBJV-QMMMGPOBSA-N 0 0 246.288 0.050 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](C(F)(F)F)C1 ZINC000616664770 351220924 /nfs/dbraw/zinc/22/09/24/351220924.db2.gz XEMDLQCDBAEEAT-LURJTMIESA-N 0 0 247.238 0.457 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cnoc2)CC1 ZINC000616664835 351220929 /nfs/dbraw/zinc/22/09/29/351220929.db2.gz ARRXBQBMVICHTQ-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccon2)CC1 ZINC000616665026 351221381 /nfs/dbraw/zinc/22/13/81/351221381.db2.gz HWVXWLITDJUCKL-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ncccn2)CC1 ZINC000616664899 351221439 /nfs/dbraw/zinc/22/14/39/351221439.db2.gz DXYXPEUCKDTCMX-MRVPVSSYSA-N 0 0 222.248 0.319 10 0 BCAERN CC(C)[C@H]1CCN(S(C)(=O)=O)CCO1 ZINC000616665013 351221451 /nfs/dbraw/zinc/22/14/51/351221451.db2.gz HHRZXZNBJDRXKC-SECBINFHSA-N 0 0 221.322 0.693 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cnoc2)CC1 ZINC000616665350 351222526 /nfs/dbraw/zinc/22/25/26/351222526.db2.gz UJZBFJFQJYLDFT-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ncco2)CC1 ZINC000616665303 351222658 /nfs/dbraw/zinc/22/26/58/351222658.db2.gz RLQMYULSROPOAH-SSDOTTSWSA-N 0 0 211.221 0.517 10 0 BCAERN OCCN1CCO[C@H](OC(F)(F)F)CC1 ZINC000616665546 351223290 /nfs/dbraw/zinc/22/32/90/351223290.db2.gz LSPREZKXBXVHDB-SSDOTTSWSA-N 0 0 229.198 0.564 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccon2)CC1 ZINC000616665799 351223304 /nfs/dbraw/zinc/22/33/04/351223304.db2.gz YCYKFPDHCUCAAB-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN NS(=O)(=O)N1C[C@H](F)Cc2ccccc21 ZINC000616667923 351224782 /nfs/dbraw/zinc/22/47/82/351224782.db2.gz FATIQONACVWKIO-MRVPVSSYSA-N 0 0 230.264 0.591 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cncnc2)CC1 ZINC000616666335 351226523 /nfs/dbraw/zinc/22/65/23/351226523.db2.gz OQOILFHVMSYSRT-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCO[C@@H](n2cccn2)CC1 ZINC000616666446 351226744 /nfs/dbraw/zinc/22/67/44/351226744.db2.gz SIHBSJBMXDVGCW-SNVBAGLBSA-N 0 0 209.249 0.651 10 0 BCAERN CC(C)(C)N1CCO[C@@H](S(C)(=O)=O)CC1 ZINC000616666556 351226746 /nfs/dbraw/zinc/22/67/46/351226746.db2.gz YGGJCFJPNCWIQK-VIFPVBQESA-N 0 0 235.349 0.878 10 0 BCAERN Cc1cnc([C@H](C)N2CC(=O)CC2=O)o1 ZINC000231745708 351288678 /nfs/dbraw/zinc/28/86/78/351288678.db2.gz JKGQBEGVBNODIR-ZETCQYMHSA-N 0 0 208.217 0.845 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000306888975 351296315 /nfs/dbraw/zinc/29/63/15/351296315.db2.gz WWMYQGIGUVSXTM-BQBZGAKWSA-N 0 0 210.233 0.961 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000306888981 351296346 /nfs/dbraw/zinc/29/63/46/351296346.db2.gz WWMYQGIGUVSXTM-NKWVEPMBSA-N 0 0 210.233 0.961 10 0 BCAERN CNC(=S)N(C)[C@@H]1COC(C)(C)C1 ZINC000306902132 351317839 /nfs/dbraw/zinc/31/78/39/351317839.db2.gz HRMCAZZPUDHAOU-ZETCQYMHSA-N 0 0 202.323 0.990 10 0 BCAERN C[C@@H]1C[C@H](Nc2nnc(N)o2)CS1 ZINC000306911000 351324764 /nfs/dbraw/zinc/32/47/64/351324764.db2.gz QHWNCXXTBQMVCU-UHNVWZDZSA-N 0 0 200.267 0.958 10 0 BCAERN Nc1nc(CN2CCC[C@H](O)C2)cs1 ZINC000306914775 351327458 /nfs/dbraw/zinc/32/74/58/351327458.db2.gz VDYOAAVCIWHJRQ-QMMMGPOBSA-N 0 0 213.306 0.682 10 0 BCAERN CC(=O)CSCC(=O)N[C@H]1C[C@H]1C ZINC000336662391 187477177 /nfs/dbraw/zinc/47/71/77/187477177.db2.gz WGIHYDPBQHGYGH-SVRRBLITSA-N 0 0 201.291 0.833 10 0 BCAERN NC(=O)[C@@H](N)c1cscc1Br ZINC000306875255 351268897 /nfs/dbraw/zinc/26/88/97/351268897.db2.gz GRWKYNAFRMIOQA-YFKPBYRVSA-N 0 0 235.106 0.996 10 0 BCAERN CSCCn1nc(N)nc1Br ZINC000231802706 351370683 /nfs/dbraw/zinc/37/06/83/351370683.db2.gz UQIVQDZRDAIDAH-UHFFFAOYSA-N 0 0 237.126 0.986 10 0 BCAERN C[C@H](O)Cn1nc(N)nc1Br ZINC000231803002 351370743 /nfs/dbraw/zinc/37/07/43/351370743.db2.gz UDGQODGVYDXZTB-VKHMYHEASA-N 0 0 221.058 0.004 10 0 BCAERN Nc1nc(Br)n(-c2cnccn2)n1 ZINC000231803940 351371743 /nfs/dbraw/zinc/37/17/43/351371743.db2.gz HEZQVDBLDLZOOU-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN COC(=O)c1cn([C@H]2CCC[C@@H]2O)nn1 ZINC000231845840 351405368 /nfs/dbraw/zinc/40/53/68/351405368.db2.gz JPZKEEHDUZTHEI-YUMQZZPRSA-N 0 0 211.221 0.151 10 0 BCAERN CC(=O)[C@H](C)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000035020694 351384444 /nfs/dbraw/zinc/38/44/44/351384444.db2.gz RJMLYKJYCXTLAE-IONNQARKSA-N 0 0 219.306 0.083 10 0 BCAERN O=C([N-]CC12CCC(CC1)[NH2+]2)C(F)(F)F ZINC000306975937 351396326 /nfs/dbraw/zinc/39/63/26/351396326.db2.gz ANJQXIKKMPJRPZ-UHFFFAOYSA-N 0 0 222.210 0.950 10 0 BCAERN CCN(CC)C(=O)COc1cccnc1N ZINC000034957977 351364602 /nfs/dbraw/zinc/36/46/02/351364602.db2.gz XUYDVRYSKOVPSY-UHFFFAOYSA-N 0 0 223.276 0.911 10 0 BCAERN C[C@@H](NCc1ccccc1)c1nc(=O)[nH][nH]1 ZINC000307022146 351426775 /nfs/dbraw/zinc/42/67/75/351426775.db2.gz UQEXPPRUHMXSCM-MRVPVSSYSA-N 0 0 218.260 0.949 10 0 BCAERN CC1(C)[C@H]([N-]C(=O)C(F)(F)F)C[C@@H]1[NH3+] ZINC000307021526 351429789 /nfs/dbraw/zinc/42/97/89/351429789.db2.gz XEIKVRHULZKXMJ-CRCLSJGQSA-N 0 0 210.199 0.791 10 0 BCAERN COc1cc(N)ccc1N[S@](C)=O ZINC000307032922 351433018 /nfs/dbraw/zinc/43/30/18/351433018.db2.gz LJLUMCHWVFLCCO-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN NC1=NC(=O)[C@@H]([C@@H]2CCCSC2)O1 ZINC000307025352 351434319 /nfs/dbraw/zinc/43/43/19/351434319.db2.gz HATUVFWXGJRHIH-PHDIDXHHSA-N 0 0 200.263 0.370 10 0 BCAERN CCN1CC[C@@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 ZINC000307063401 351460999 /nfs/dbraw/zinc/46/09/99/351460999.db2.gz OELWVLLTLMLTSE-NXEZZACHSA-N 0 0 212.293 0.630 10 0 BCAERN NN=c1[nH]c(CN2CCSCC2)cs1 ZINC000307066427 351462558 /nfs/dbraw/zinc/46/25/58/351462558.db2.gz VYRXFHYGTAWIMQ-UHFFFAOYSA-N 0 0 230.362 0.978 10 0 BCAERN CCOC(=O)C1(O)C[C@@H](C)O[C@H](C)C1 ZINC000133626050 351412672 /nfs/dbraw/zinc/41/26/72/351412672.db2.gz ZPGJGKSFVIULQM-HTQZYQBOSA-N 0 0 202.250 0.868 10 0 BCAERN CN([C@H]1CCS(=O)(=O)C1)C(F)(F)F ZINC000307013063 351421497 /nfs/dbraw/zinc/42/14/97/351421497.db2.gz LNAFRPTZEFPIBP-YFKPBYRVSA-N 0 0 217.212 0.625 10 0 BCAERN O=C1CN(c2ccsc2Cl)C(=O)CN1 ZINC000307019010 351423710 /nfs/dbraw/zinc/42/37/10/351423710.db2.gz ROPRKIQEBQQNOH-UHFFFAOYSA-N 0 0 230.676 0.864 10 0 BCAERN Cc1cscc1N1CC(=O)NCC1=O ZINC000307017694 351424235 /nfs/dbraw/zinc/42/42/35/351424235.db2.gz QCDKZGWGVREXCH-UHFFFAOYSA-N 0 0 210.258 0.519 10 0 BCAERN CCCNC1=N[C@]2(CCSC2)C(=O)N1 ZINC000133633433 351426332 /nfs/dbraw/zinc/42/63/32/351426332.db2.gz SYFIPLCFVWGDMY-VIFPVBQESA-N 0 0 213.306 0.348 10 0 BCAERN [NH3+][C@H]1C[C@H]([N-]C(=O)C(F)(F)F)C12CCC2 ZINC000404537245 351497595 /nfs/dbraw/zinc/49/75/95/351497595.db2.gz CWKYMTIKPDPHST-WDSKDSINSA-N 0 0 222.210 0.935 10 0 BCAERN O=C1NCC[C@@H]1N[C@@H]1CCCC1(F)F ZINC000307147384 351499961 /nfs/dbraw/zinc/49/99/61/351499961.db2.gz OSAATALUYMTCHQ-NKWVEPMBSA-N 0 0 204.220 0.652 10 0 BCAERN Cc1nnsc1[C@H](N)c1ccn(C)n1 ZINC000232005946 351504526 /nfs/dbraw/zinc/50/45/26/351504526.db2.gz IOBLAFOVWIIFTA-SSDOTTSWSA-N 0 0 209.278 0.628 10 0 BCAERN Cc1cnc([C@H]2NC(=S)NC2=O)s1 ZINC000307153173 351505661 /nfs/dbraw/zinc/50/56/61/351505661.db2.gz CDHIXCBGDJIRFJ-BYPYZUCNSA-N 0 0 213.287 0.908 10 0 BCAERN Cn1cc(Br)c(CNC=O)n1 ZINC000307159106 351509679 /nfs/dbraw/zinc/50/96/79/351509679.db2.gz IWDQDDVKSGAJLJ-UHFFFAOYSA-N 0 0 218.054 0.429 10 0 BCAERN NC(=O)c1cc(O)c(Br)cc1N ZINC000307101901 351476358 /nfs/dbraw/zinc/47/63/58/351476358.db2.gz BHGADEBXNXUWTC-UHFFFAOYSA-N 0 0 231.049 0.836 10 0 BCAERN NNC[C@H]1CCO[C@]2(CCSC2)C1 ZINC000228898892 351477672 /nfs/dbraw/zinc/47/76/72/351477672.db2.gz GNCJMOPVUQECGM-DTWKUNHWSA-N 0 0 202.323 0.752 10 0 BCAERN NC(=O)N1CCO[C@H](C(F)(F)F)CC1 ZINC000606281823 351480330 /nfs/dbraw/zinc/48/03/30/351480330.db2.gz WXAUSGSVLZSNFY-YFKPBYRVSA-N 0 0 212.171 0.718 10 0 BCAERN Cc1noc([C@H]2CCS(=O)(=O)C2)n1 ZINC000307124513 351490655 /nfs/dbraw/zinc/49/06/55/351490655.db2.gz YROFXWBSTSKCJA-LURJTMIESA-N 0 0 202.235 0.280 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC(C)(C)C ZINC000307167139 351536223 /nfs/dbraw/zinc/53/62/23/351536223.db2.gz QSZRBUMPUICNFY-SFYZADRCSA-N 0 0 200.282 0.278 10 0 BCAERN CCn1nncc1C(=O)[C@H]1CCO[C@@H]1C ZINC000300851185 363067683 /nfs/dbraw/zinc/06/76/83/363067683.db2.gz KXVHBCMGDQFSHH-SFYZADRCSA-N 0 0 209.249 0.906 10 0 BCAERN CNc1nc(C)cc(SCC(N)=O)n1 ZINC000300856513 363069258 /nfs/dbraw/zinc/06/92/58/363069258.db2.gz UIUROXWMPRCBCD-UHFFFAOYSA-N 0 0 212.278 0.404 10 0 BCAERN C[C@](CO)(Nc1ccc(Cl)cc1)C(N)=O ZINC000307211523 351611369 /nfs/dbraw/zinc/61/13/69/351611369.db2.gz SXKJJVBEGKURDN-SNVBAGLBSA-N 0 0 228.679 0.988 10 0 BCAERN O=c1sccn1CO[C@H]1CCOC1 ZINC000307177742 351565596 /nfs/dbraw/zinc/56/55/96/351565596.db2.gz WXQPYOQSVFCILX-ZETCQYMHSA-N 0 0 201.247 0.673 10 0 BCAERN O=C(Nc1nnns1)c1cnc(Cl)nc1 ZINC000307211958 351612541 /nfs/dbraw/zinc/61/25/41/351612541.db2.gz UNVRWUDHWPLGLD-UHFFFAOYSA-N 0 0 242.651 0.629 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1C[C@H]1CO ZINC000307198521 351599995 /nfs/dbraw/zinc/59/99/95/351599995.db2.gz VHANBPIHNZBYEK-CRCLSJGQSA-N 0 0 232.081 0.673 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@@H](O)c2ccccc2)C1 ZINC000191487613 187488296 /nfs/dbraw/zinc/48/82/96/187488296.db2.gz YZXZEIZIQUSYIP-LBPRGKRZSA-N 0 0 248.282 0.067 10 0 BCAERN Cc1nnsc1CN[C@H]1CCOC1=O ZINC000307206559 351608539 /nfs/dbraw/zinc/60/85/39/351608539.db2.gz LBVMSIDZLHKAEK-LURJTMIESA-N 0 0 213.262 0.252 10 0 BCAERN O[C@H](C[C@@H](O)C(F)(F)F)[C@@H]1CCCO1 ZINC000606304089 351560509 /nfs/dbraw/zinc/56/05/09/351560509.db2.gz OCTASVFCCBICHE-DSYKOEDSSA-N 0 0 214.183 0.840 10 0 BCAERN CC[S@@](=O)Nc1c(N)c(C)nn1C ZINC000307217249 351617535 /nfs/dbraw/zinc/61/75/35/351617535.db2.gz MQMQDRKQINRAQN-CYBMUJFWSA-N 0 0 202.283 0.406 10 0 BCAERN CCOC(=O)C(=O)Nc1cncc(C)c1 ZINC000232080709 351703260 /nfs/dbraw/zinc/70/32/60/351703260.db2.gz UFHPCHYCXKBFDW-UHFFFAOYSA-N 0 0 208.217 0.892 10 0 BCAERN Cc1cc([C@@H](O)c2nnn(C)n2)cs1 ZINC000307242392 351747224 /nfs/dbraw/zinc/74/72/24/351747224.db2.gz JHEGAJPDROZFGR-SSDOTTSWSA-N 0 0 210.262 0.662 10 0 BCAERN CCn1cnc(C(=O)c2ccn(C)n2)c1 ZINC000307252813 351781640 /nfs/dbraw/zinc/78/16/40/351781640.db2.gz TWKJRSLTVPOLSE-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN CCNC(=S)N1C[C@@H](C)[C@H](CO)C1 ZINC000307254395 351788857 /nfs/dbraw/zinc/78/88/57/351788857.db2.gz XSPJJAMNAFEJRR-SFYZADRCSA-N 0 0 202.323 0.441 10 0 BCAERN Cc1nc([C@H](N)[C@@H](C)S(C)(=O)=O)cs1 ZINC000307255746 351789077 /nfs/dbraw/zinc/78/90/77/351789077.db2.gz ZRWNMODQIZHRSR-SVGQVSJJSA-N 0 0 234.346 0.884 10 0 BCAERN Cc1cc([C@@H](N)c2nnn(C)n2)cs1 ZINC000307252237 351770448 /nfs/dbraw/zinc/77/04/48/351770448.db2.gz RSTYIPZEEMQGAE-SSDOTTSWSA-N 0 0 209.278 0.628 10 0 BCAERN Cn1cc(CNC(=O)c2sccc2N)cn1 ZINC000041054623 180648046 /nfs/dbraw/zinc/64/80/46/180648046.db2.gz ORSAEQBGVDYABE-UHFFFAOYSA-N 0 0 236.300 0.994 10 0 BCAERN CC1(C)CN(C(=O)C2(C(N)=S)CC2)C1 ZINC000307273740 351828281 /nfs/dbraw/zinc/82/82/81/351828281.db2.gz KJVMOHLTXCKCCS-UHFFFAOYSA-N 0 0 212.318 0.921 10 0 BCAERN CNc1cccc(C(=O)N[C@H]2CCCNC2=O)c1 ZINC000637956744 351832182 /nfs/dbraw/zinc/83/21/82/351832182.db2.gz BRSNEISXUSMZFH-NSHDSACASA-N 0 0 247.298 0.737 10 0 BCAERN CNc1cccc(C(=O)N[C@@H]2CCCNC2=O)c1 ZINC000637956739 351832584 /nfs/dbraw/zinc/83/25/84/351832584.db2.gz BRSNEISXUSMZFH-LLVKDONJSA-N 0 0 247.298 0.737 10 0 BCAERN COC(=O)/C=C1/CCS(=O)(=O)[C@@H]1C ZINC000307285883 351851507 /nfs/dbraw/zinc/85/15/07/351851507.db2.gz POMWOGRPGCMKIQ-XOQWBGJWSA-N 0 0 204.247 0.293 10 0 BCAERN CC1(C)OC[C@@H]([C@H](O)CNC(=O)CC2CC2)O1 ZINC000725268868 538101440 /nfs/dbraw/zinc/10/14/40/538101440.db2.gz DFJYOCBYBVZCBB-ZJUUUORDSA-N 0 0 243.303 0.415 10 0 BCAERN CCC(=O)NC[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000725269274 538101458 /nfs/dbraw/zinc/10/14/58/538101458.db2.gz NXWZWFKSHJWAAU-SFYZADRCSA-N 0 0 217.265 0.025 10 0 BCAERN CCn1cc(C(=O)c2cn(C)nn2)cn1 ZINC000307280890 351844914 /nfs/dbraw/zinc/84/49/14/351844914.db2.gz GPXUIFAFZCFTJB-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN Cn1cc(N)cc1C(=O)N1CCC[C@@H]1CO ZINC000042433060 180655188 /nfs/dbraw/zinc/65/51/88/180655188.db2.gz FOJJISNAOHINRE-SECBINFHSA-N 0 0 223.276 0.204 10 0 BCAERN Cn1cc(N)cc1C(=O)Nc1nncs1 ZINC000036862259 180655587 /nfs/dbraw/zinc/65/55/87/180655587.db2.gz IKIYTQXCICSEIH-UHFFFAOYSA-N 0 0 223.261 0.711 10 0 BCAERN Cn1cc(N)cc1C(=O)OC1CCOCC1 ZINC000041046669 180654941 /nfs/dbraw/zinc/65/49/41/180654941.db2.gz HHIHFHPKURPMAT-UHFFFAOYSA-N 0 0 224.260 0.943 10 0 BCAERN NNC(=S)Nc1ccc2c(c1)COC2 ZINC000300888527 363098174 /nfs/dbraw/zinc/09/81/74/363098174.db2.gz CDLZYPCADABAJN-UHFFFAOYSA-N 0 0 209.274 0.877 10 0 BCAERN C[C@@H]1CN(C(=O)CC(F)(F)F)CC[NH2+]1 ZINC000083814172 351947908 /nfs/dbraw/zinc/94/79/08/351947908.db2.gz ITOQNVNFXFAHSF-ZCFIWIBFSA-N 0 0 210.199 0.759 10 0 BCAERN C[N@@H+]1CC[C@@H](Oc2ncc(C(=O)[O-])s2)C1 ZINC000307293783 351903040 /nfs/dbraw/zinc/90/30/40/351903040.db2.gz OTQWWFBESOQSHC-ZCFIWIBFSA-N 0 0 228.273 0.924 10 0 BCAERN C[S@@](N)(=O)=Nc1ccc(Cl)nn1 ZINC000404754747 352046862 /nfs/dbraw/zinc/04/68/62/352046862.db2.gz KDTKYVKNMULXLV-LBPRGKRZSA-N 0 0 206.658 0.733 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1CCCNC1=O ZINC000336613302 352213714 /nfs/dbraw/zinc/21/37/14/352213714.db2.gz CDMBLBPIKIUYKX-HTQZYQBOSA-N 0 0 210.277 0.427 10 0 BCAERN COC(=O)C[C@@H](C(=O)OC)C(C)(C)C(=O)OC ZINC000196826224 363166981 /nfs/dbraw/zinc/16/69/81/363166981.db2.gz JQZBCMNJXDJLFQ-ZETCQYMHSA-N 0 0 246.259 0.538 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC1CC=CC1 ZINC000638493698 352310502 /nfs/dbraw/zinc/31/05/02/352310502.db2.gz LFBZIAZVMORADK-KOLCDFICSA-N 0 0 224.304 0.446 10 0 BCAERN NC(=S)c1cnn(-c2ncns2)c1 ZINC000307356377 352325211 /nfs/dbraw/zinc/32/52/11/352325211.db2.gz XWLPEIKYPFVINE-UHFFFAOYSA-N 0 0 211.275 0.358 10 0 BCAERN Cn1ccc([C@@H]2CS(=O)(=O)CCN2)c1 ZINC000071519042 180713420 /nfs/dbraw/zinc/71/34/20/180713420.db2.gz JZPZSAUREUMJMK-VIFPVBQESA-N 0 0 214.290 0.084 10 0 BCAERN CSc1cnc(N[C@@H]2C[C@@H]2CO)nc1 ZINC000307359694 352343028 /nfs/dbraw/zinc/34/30/28/352343028.db2.gz FNMBNSPLUIZJEK-HTRCEHHLSA-N 0 0 211.290 0.991 10 0 BCAERN CCCCCCNC(=O)c1nonc1N ZINC000049834884 168667558 /nfs/dbraw/zinc/66/75/58/168667558.db2.gz YVIYPECNEZJQSH-UHFFFAOYSA-N 0 0 212.253 0.962 10 0 BCAERN Cc1cnc(C)c(NS(N)(=O)=O)c1 ZINC000404781542 352430720 /nfs/dbraw/zinc/43/07/20/352430720.db2.gz QVPSNCNGFANKEM-UHFFFAOYSA-N 0 0 201.251 0.314 10 0 BCAERN C[C@H]1CC(F)(F)CCN1C(=O)[C@@H]1COCCN1 ZINC000638629015 352469148 /nfs/dbraw/zinc/46/91/48/352469148.db2.gz DLZZBFQQGIEKGP-IUCAKERBSA-N 0 0 248.273 0.621 10 0 BCAERN CC(C)CNC(=O)NCC1(F)CNC1 ZINC000725272471 538104269 /nfs/dbraw/zinc/10/42/69/538104269.db2.gz GLGYDAIARCGWFE-UHFFFAOYSA-N 0 0 203.261 0.253 10 0 BCAERN C[C@@H](C[S@@](C)=O)N1CCCNC1=O ZINC000229099627 352547341 /nfs/dbraw/zinc/54/73/41/352547341.db2.gz NHHWLMQYZDUJMF-WPPNPWJKSA-N 0 0 204.295 0.169 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](COC(F)(F)F)[NH2+]C1 ZINC000725271823 538103991 /nfs/dbraw/zinc/10/39/91/538103991.db2.gz UFGBCVDAVOTVKT-WDSKDSINSA-N 0 0 227.182 0.976 10 0 BCAERN C[C@H](O)C[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000307384247 352510881 /nfs/dbraw/zinc/51/08/81/352510881.db2.gz IOTXEKVUHKRLLL-HRDYMLBCSA-N 0 0 201.266 0.410 10 0 BCAERN CC(C)C[C@@H]([NH3+])C(=O)N1CCO[C@H](CCF)C1 ZINC000638683889 352521495 /nfs/dbraw/zinc/52/14/95/352521495.db2.gz NBFPRCVQLIKYJP-GHMZBOCLSA-N 0 0 246.326 0.947 10 0 BCAERN CN1C[C@H]([NH2+]Cc2ccccc2)C(=O)N1 ZINC000307431529 352594939 /nfs/dbraw/zinc/59/49/39/352594939.db2.gz LPJIKEIJBCYBDC-JTQLQIEISA-N 0 0 205.261 0.121 10 0 BCAERN O=C(c1cscn1)N1CCCC(=O)C1 ZINC000133844733 352606854 /nfs/dbraw/zinc/60/68/54/352606854.db2.gz QITWIQFAIVUGFC-UHFFFAOYSA-N 0 0 210.258 0.948 10 0 BCAERN CC(C)(CS(C)(=O)=O)N1CCC(=O)C1 ZINC000307459698 352609473 /nfs/dbraw/zinc/60/94/73/352609473.db2.gz DPCBHSSNDNJTNE-UHFFFAOYSA-N 0 0 219.306 0.084 10 0 BCAERN O=C1N[C@@H]2COC[C@H]2C(=O)N1Cc1ccccc1 ZINC000232305243 352611087 /nfs/dbraw/zinc/61/10/87/352611087.db2.gz CNNVAKBXJGTZOF-GHMZBOCLSA-N 0 0 246.266 0.753 10 0 BCAERN CC(C)(O)[C@@](O)(Cn1cncn1)c1ccccc1 ZINC000026010314 187755400 /nfs/dbraw/zinc/75/54/00/187755400.db2.gz LFBOIMWHYNZQRM-CYBMUJFWSA-N 0 0 247.298 0.937 10 0 BCAERN O=C(Nc1cncc(F)c1)OCCO ZINC000300889338 352577461 /nfs/dbraw/zinc/57/74/61/352577461.db2.gz BFMIXYYHNQOTBC-UHFFFAOYSA-N 0 0 200.169 0.762 10 0 BCAERN CCn1nncc1C(=O)c1cncnc1 ZINC000300918533 352579111 /nfs/dbraw/zinc/57/91/11/352579111.db2.gz SULWZTQJPQFTOI-UHFFFAOYSA-N 0 0 203.205 0.319 10 0 BCAERN CN(C)c1nc(Cl)nc(NCCF)n1 ZINC000307531594 352638498 /nfs/dbraw/zinc/63/84/98/352638498.db2.gz VNGFFFAVEZREDG-UHFFFAOYSA-N 0 0 219.651 0.972 10 0 BCAERN COc1cc(S(N)(=O)=O)c(F)cc1F ZINC000307537298 352640847 /nfs/dbraw/zinc/64/08/47/352640847.db2.gz UXIGGIPXLZVMJZ-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN C[C@H]1C[C@H](O)CN(Cc2cnns2)C1 ZINC000307534921 352642011 /nfs/dbraw/zinc/64/20/11/352642011.db2.gz JPCAWLJXBLUPKC-YUMQZZPRSA-N 0 0 213.306 0.741 10 0 BCAERN OC[C@H]1CCCC2(COCCOC2)O1 ZINC000307536790 352642833 /nfs/dbraw/zinc/64/28/33/352642833.db2.gz SYYLINGEIOJZIU-SECBINFHSA-N 0 0 202.250 0.333 10 0 BCAERN NC(=S)C1(C(=O)N2C[C@@H]3C[C@@H]3C2)CC1 ZINC000307539321 352643459 /nfs/dbraw/zinc/64/34/59/352643459.db2.gz UIWQKCMUHDNLPW-KNVOCYPGSA-N 0 0 210.302 0.531 10 0 BCAERN Nc1nc(SC2COC2)ncc1F ZINC000307539106 352643491 /nfs/dbraw/zinc/64/34/91/352643491.db2.gz XMYHPUHKPPREBF-UHFFFAOYSA-N 0 0 201.226 0.689 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@@H]1CCC=CO1 ZINC000307537861 352643625 /nfs/dbraw/zinc/64/36/25/352643625.db2.gz RLQHUNSXNYXNMW-LURJTMIESA-N 0 0 213.262 0.553 10 0 BCAERN O=c1[nH]ncc(N2CCC2)c1Br ZINC000307550232 352647389 /nfs/dbraw/zinc/64/73/89/352647389.db2.gz OJPCRWFNMSXWFE-UHFFFAOYSA-N 0 0 230.065 0.743 10 0 BCAERN Cc1nc([C@H](NN)c2ccsn2)co1 ZINC000307548857 352647491 /nfs/dbraw/zinc/64/74/91/352647491.db2.gz VPBCYGMWTVALRR-MRVPVSSYSA-N 0 0 210.262 0.992 10 0 BCAERN O=C([O-])C1C[NH+](C[C@H]2CCCC[C@@H]2O)C1 ZINC000307553774 352648677 /nfs/dbraw/zinc/64/86/77/352648677.db2.gz FMVDNWASZXYVCR-SCZZXKLOSA-N 0 0 213.277 0.554 10 0 BCAERN CC(C)N(CCO)C(=O)c1cc(N)cn1C ZINC000036863569 187767968 /nfs/dbraw/zinc/76/79/68/187767968.db2.gz XXJFUOZXMVLIIU-UHFFFAOYSA-N 0 0 225.292 0.450 10 0 BCAERN O=S1CCC(Nc2nncs2)CC1 ZINC000229240555 352664604 /nfs/dbraw/zinc/66/46/04/352664604.db2.gz HDAKDRAOPHYUCZ-UHFFFAOYSA-N 0 0 217.319 0.861 10 0 BCAERN CC1(C)CC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000122363138 352666966 /nfs/dbraw/zinc/66/69/66/352666966.db2.gz IBARRWFRZQAAJG-IUCAKERBSA-N 0 0 224.304 0.817 10 0 BCAERN O=c1[nH][nH]c(=S)n1-c1ccc(F)cc1 ZINC000059049914 352668546 /nfs/dbraw/zinc/66/85/46/352668546.db2.gz ZTMWBTYXZKZOEB-UHFFFAOYSA-N 0 0 211.221 0.988 10 0 BCAERN CC1N=NC(=S)N1C1CCS(=O)CC1 ZINC000229247992 352669966 /nfs/dbraw/zinc/66/99/66/352669966.db2.gz MPYBCEZJITZBHS-UHFFFAOYSA-N 0 0 231.346 0.959 10 0 BCAERN COC[C@H](O)CN(C)c1cc(C)nc(C)n1 ZINC000042525550 352623644 /nfs/dbraw/zinc/62/36/44/352623644.db2.gz KNCFHQKKNYJJAF-SNVBAGLBSA-N 0 0 225.292 0.537 10 0 BCAERN CO[C@H]1COCC[C@@H]1NC(=O)n1ccnc1 ZINC000307494136 352624722 /nfs/dbraw/zinc/62/47/22/352624722.db2.gz QVMMRLYZBFRUBN-IUCAKERBSA-N 0 0 225.248 0.245 10 0 BCAERN C[C@H]1CSCCN1c1ncnc(N)n1 ZINC000307499006 352627046 /nfs/dbraw/zinc/62/70/46/352627046.db2.gz KTSXHWBXSRBHGE-LURJTMIESA-N 0 0 211.294 0.396 10 0 BCAERN C[C@H]1[C@@](O)(C2CCC2)CCS1(=O)=O ZINC000307499596 352627083 /nfs/dbraw/zinc/62/70/83/352627083.db2.gz RHMKXYSIRHKCOL-IONNQARKSA-N 0 0 204.291 0.725 10 0 BCAERN Cc1oncc1C(=O)N1CCCC(=O)C1 ZINC000133879785 352632982 /nfs/dbraw/zinc/63/29/82/352632982.db2.gz NMMGDHVOWRISPO-UHFFFAOYSA-N 0 0 208.217 0.788 10 0 BCAERN CSc1nc(N)n([C@@H]2CCOC2)n1 ZINC000307527231 352634681 /nfs/dbraw/zinc/63/46/81/352634681.db2.gz KEFKDYXVRNSCJP-RXMQYKEDSA-N 0 0 200.267 0.544 10 0 BCAERN Cc1nsc(N[C@H]2COC[C@H]2O)n1 ZINC000307530148 352635590 /nfs/dbraw/zinc/63/55/90/352635590.db2.gz VHPJXMLAAQIOAB-NTSWFWBYSA-N 0 0 201.251 0.018 10 0 BCAERN CCN1C(=O)[C@@H](C)N[C@]12CCSC2 ZINC000307531758 352638285 /nfs/dbraw/zinc/63/82/85/352638285.db2.gz XUPFPWMYVMGGRT-VXNVDRBHSA-N 0 0 200.307 0.660 10 0 BCAERN O=C(Cc1csnn1)[C@H]1CCS(=O)(=O)C1 ZINC000307531119 352638439 /nfs/dbraw/zinc/63/84/39/352638439.db2.gz SUTDEVIOQMJIPQ-LURJTMIESA-N 0 0 246.313 0.084 10 0 BCAERN CCCNC(=O)N1CCCC2(C1)OCCO2 ZINC000133923403 352704781 /nfs/dbraw/zinc/70/47/81/352704781.db2.gz KVJFXDKXPFVTKL-UHFFFAOYSA-N 0 0 228.292 0.945 10 0 BCAERN Cn1nnc(Br)c1/C=C/CO ZINC000307628026 352708115 /nfs/dbraw/zinc/70/81/15/352708115.db2.gz KAOJJNCYQVKELJ-NSCUHMNNSA-N 0 0 218.054 0.583 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCNC(=O)[C@H]1C ZINC000106516419 187820610 /nfs/dbraw/zinc/82/06/10/187820610.db2.gz KJNPDNTVUXFNQL-DTWKUNHWSA-N 0 0 227.308 0.561 10 0 BCAERN Nc1ccncc1S(=O)(=O)N1CCC1 ZINC000307656343 352744231 /nfs/dbraw/zinc/74/42/31/352744231.db2.gz YKKGMRBCQXCAAJ-UHFFFAOYSA-N 0 0 213.262 0.058 10 0 BCAERN Cn1c(C=O)nc2ncnc(Br)c21 ZINC000096988564 187873420 /nfs/dbraw/zinc/87/34/20/187873420.db2.gz XCALXTNZAYTSCB-UHFFFAOYSA-N 0 0 241.048 0.938 10 0 BCAERN CCCCS(=O)(=O)NCCCC(=O)OC ZINC000342869320 352884028 /nfs/dbraw/zinc/88/40/28/352884028.db2.gz WKOUUQKOMGQSOP-UHFFFAOYSA-N 0 0 237.321 0.659 10 0 BCAERN Cc1cc(N(C)CC(N)=O)nc(Cl)n1 ZINC000052814339 352983381 /nfs/dbraw/zinc/98/33/81/352983381.db2.gz BKXOJTFESXIPIE-UHFFFAOYSA-N 0 0 214.656 0.360 10 0 BCAERN O=C([C@H]1CCO1)N1CCCSCC1 ZINC000306441731 353015017 /nfs/dbraw/zinc/01/50/17/353015017.db2.gz UPONZWQDLVLTFL-MRVPVSSYSA-N 0 0 201.291 0.741 10 0 BCAERN NC(=O)c1c(F)cc(C(N)=S)cc1F ZINC000306494713 353019790 /nfs/dbraw/zinc/01/97/90/353019790.db2.gz UETYRZFFQWLAFL-UHFFFAOYSA-N 0 0 216.212 0.698 10 0 BCAERN O=C(CO)Oc1cncc(Br)c1 ZINC000306491360 353019903 /nfs/dbraw/zinc/01/99/03/353019903.db2.gz LIWVRVDCJHSMQF-UHFFFAOYSA-N 0 0 232.033 0.742 10 0 BCAERN C[C@@H]1C[N@H+]([C@@H]2COC[C@@H]2O)C[C@H](C)S1 ZINC000306530432 353022291 /nfs/dbraw/zinc/02/22/91/353022291.db2.gz DLWNYZGEEKONHZ-RGOKHQFPSA-N 0 0 217.334 0.572 10 0 BCAERN CC(C)(C)[C@@H](O)CN1CCCNC1=O ZINC000306678547 353033915 /nfs/dbraw/zinc/03/39/15/353033915.db2.gz BNRKJLWSXPMQFW-QMMMGPOBSA-N 0 0 200.282 0.809 10 0 BCAERN O[C@H]1CCN(c2nc(Cl)ns2)C1 ZINC000306330433 353005109 /nfs/dbraw/zinc/00/51/09/353005109.db2.gz PDETVROCOLLQJS-BYPYZUCNSA-N 0 0 205.670 0.763 10 0 BCAERN NC(=O)c1cc(C(F)(F)F)cc(=O)[nH]1 ZINC000307433875 353076872 /nfs/dbraw/zinc/07/68/72/353076872.db2.gz OJVRLABFJDRZMG-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Nc1cc(Br)ncc1CO ZINC000307324685 353069007 /nfs/dbraw/zinc/06/90/07/353069007.db2.gz DZRSDNSQZDIMFZ-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CCC(C)(C)CCNC(=O)[C@H]1COCCN1 ZINC000638865860 353039696 /nfs/dbraw/zinc/03/96/96/353039696.db2.gz LSICFQVYBBQOJO-SNVBAGLBSA-N 0 0 228.336 0.917 10 0 BCAERN Clc1csc(NCCc2nn[nH]n2)n1 ZINC000307419452 353076080 /nfs/dbraw/zinc/07/60/80/353076080.db2.gz KWSQRVDVUOXVPN-UHFFFAOYSA-N 0 0 230.684 0.964 10 0 BCAERN O=C([C@H]1CSC(=O)C1)N1CC(F)C1 ZINC000307015255 353050149 /nfs/dbraw/zinc/05/01/49/353050149.db2.gz NNUNGFTYPVOLBR-RXMQYKEDSA-N 0 0 203.238 0.446 10 0 BCAERN Cn1ccnc1-n1cc(C(N)=S)cn1 ZINC000307126546 353055949 /nfs/dbraw/zinc/05/59/49/353055949.db2.gz BNMSGNCKCUTTGP-UHFFFAOYSA-N 0 0 207.262 0.240 10 0 BCAERN Cc1c[nH]cc(C(=O)N[C@@H]2CCO[C@@H]2C)c1=O ZINC000344766976 353112899 /nfs/dbraw/zinc/11/28/99/353112899.db2.gz YBIGSLDSLXSLFT-PSASIEDQSA-N 0 0 236.271 0.591 10 0 BCAERN CC(C)CNc1cc(C(N)=O)c(N)cn1 ZINC000232600143 353140651 /nfs/dbraw/zinc/14/06/51/353140651.db2.gz FFBUDZAUJQEUIZ-UHFFFAOYSA-N 0 0 208.265 0.831 10 0 BCAERN O=C1C[C@H](O)CN1CC1CCSCC1 ZINC000229396852 353145396 /nfs/dbraw/zinc/14/53/96/353145396.db2.gz FQVXRDFKZVGHGS-VIFPVBQESA-N 0 0 215.318 0.723 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CCCC2(C1)OCCO2 ZINC000134020769 353145433 /nfs/dbraw/zinc/14/54/33/353145433.db2.gz WVDGZTPRLYQBBD-VIFPVBQESA-N 0 0 229.276 0.689 10 0 BCAERN CCCCCNC(=O)[C@@H](C)N[C@H](C)C(=O)OC ZINC000049360499 168709797 /nfs/dbraw/zinc/70/97/97/168709797.db2.gz PNEVYGFYPAOIHK-NXEZZACHSA-N 0 0 244.335 0.832 10 0 BCAERN CC1(C)C(=O)CC[C@H]1[C@@H]1NC(=O)NC1=O ZINC000026460604 188081592 /nfs/dbraw/zinc/08/15/92/188081592.db2.gz RKOHFYGRKLTPAK-FSPLSTOPSA-N 0 0 210.233 0.200 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1cnsn1 ZINC000268624840 188089498 /nfs/dbraw/zinc/08/94/98/188089498.db2.gz KZSVGBLPYFFAMA-SSDOTTSWSA-N 0 0 229.305 0.675 10 0 BCAERN [NH3+][C@@H](CSC[C@H](O)c1ccccc1)C(=O)[O-] ZINC000037492248 188098886 /nfs/dbraw/zinc/09/88/86/188098886.db2.gz ZOYQWRJVUKUOQC-UWVGGRQHSA-N 0 0 241.312 0.865 10 0 BCAERN CC(C)N1C(=S)O[C@H]2CS(=O)(=O)C[C@H]21 ZINC000003043028 188100935 /nfs/dbraw/zinc/10/09/35/188100935.db2.gz CANKANXTIFYIQD-RQJHMYQMSA-N 0 0 235.330 0.178 10 0 BCAERN CCn1ncc(NC(=O)c2nn(C)cc2N)c1C ZINC000002537290 188101281 /nfs/dbraw/zinc/10/12/81/188101281.db2.gz FXZZUGJYNQXRJP-UHFFFAOYSA-N 0 0 248.290 0.779 10 0 BCAERN CC(=O)NCC[N@@H+]1CCCC[C@H]1C(=O)[O-] ZINC000035297804 188102801 /nfs/dbraw/zinc/10/28/01/188102801.db2.gz ATJAYPXIRHTAIW-VIFPVBQESA-N 0 0 214.265 0.062 10 0 BCAERN CC(C)[NH+]1CCC([NH2+]CC(=O)[O-])CC1 ZINC000036723267 188103801 /nfs/dbraw/zinc/10/38/01/188103801.db2.gz QBUADCOVVXOMEL-UHFFFAOYSA-N 0 0 200.282 0.533 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)N1CC[NH2+]CC1 ZINC000036785045 188104319 /nfs/dbraw/zinc/10/43/19/188104319.db2.gz KQOKRLDNFCVJCP-VIFPVBQESA-N 0 0 211.309 0.742 10 0 BCAERN CC(=O)N(CC(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000012176363 188105316 /nfs/dbraw/zinc/10/53/16/188105316.db2.gz JTAKCJAJPPESDH-SNVBAGLBSA-N 0 0 233.333 0.678 10 0 BCAERN NC(=O)c1ccccc1C[NH2+]CCCC(=O)[O-] ZINC000035415448 188111308 /nfs/dbraw/zinc/11/13/08/188111308.db2.gz KMNNZXPLQGERIP-UHFFFAOYSA-N 0 0 236.271 0.740 10 0 BCAERN CCOC(=O)CCC(=O)N1CCCC[C@H]1CO ZINC000035215491 188111311 /nfs/dbraw/zinc/11/13/11/188111311.db2.gz SGHBJGJJNLGJBM-JTQLQIEISA-N 0 0 243.303 0.703 10 0 BCAERN Cn1nnnc1NCCOc1cccc(N)c1 ZINC000062939474 180876070 /nfs/dbraw/zinc/87/60/70/180876070.db2.gz FMZVRCJCAPFTMK-UHFFFAOYSA-N 0 0 234.263 0.283 10 0 BCAERN Cn1nnnc1SCc1cc(N)ccc1O ZINC000037285528 180877246 /nfs/dbraw/zinc/87/72/46/180877246.db2.gz FJAIXPRAVARSPA-UHFFFAOYSA-N 0 0 237.288 0.790 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@@H]1CCCO1 ZINC000309068318 538110222 /nfs/dbraw/zinc/11/02/22/538110222.db2.gz ARKLGYQHRLUGPY-VIFPVBQESA-N 0 0 216.233 0.313 10 0 BCAERN COc1ccncc1Cn1ccc(N)n1 ZINC000309063758 538110231 /nfs/dbraw/zinc/11/02/31/538110231.db2.gz XUEJPWARTVPBIS-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CC(C)N(CC1CC1)C(=O)C1=NNC(=O)CC1 ZINC000042278154 188119583 /nfs/dbraw/zinc/11/95/83/188119583.db2.gz PKWSDGYORIMUOH-UHFFFAOYSA-N 0 0 237.303 0.899 10 0 BCAERN Cc1cc(C[C@@H](O)c2cn[nH]c2)n(C)n1 ZINC000309093068 538110391 /nfs/dbraw/zinc/11/03/91/538110391.db2.gz FOTCPRKLOWYPJL-SNVBAGLBSA-N 0 0 206.249 0.728 10 0 BCAERN Cc1cnc(N2CC(CO)C2)nc1Cl ZINC000095090427 188145138 /nfs/dbraw/zinc/14/51/38/188145138.db2.gz NMFNVRJWBZGHBC-UHFFFAOYSA-N 0 0 213.668 0.867 10 0 BCAERN C[N@@H+]1CCC[C@@H](C(=O)N2CCC[C@H]2C(=O)[O-])C1 ZINC000049474721 188124362 /nfs/dbraw/zinc/12/43/62/188124362.db2.gz ABMSQTMXMWDSHS-ZJUUUORDSA-N 0 0 240.303 0.404 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@H](C)C(=O)N1CCCC1 ZINC000049372700 188124765 /nfs/dbraw/zinc/12/47/65/188124765.db2.gz SNALQXCSRGHQIC-NXEZZACHSA-N 0 0 242.319 0.539 10 0 BCAERN COc1cnn(C)c1[C@H](O)c1cn[nH]c1 ZINC000309112992 538110490 /nfs/dbraw/zinc/11/04/90/538110490.db2.gz PIEHSAQIKDMIKM-SECBINFHSA-N 0 0 208.221 0.234 10 0 BCAERN COc1cncc([C@H](O)c2cn[nH]c2)c1 ZINC000309120022 538110499 /nfs/dbraw/zinc/11/04/99/538110499.db2.gz SUVUXFYTFKAMPW-JTQLQIEISA-N 0 0 205.217 0.895 10 0 BCAERN CC(C)(NC(=O)[C@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070502913 188130103 /nfs/dbraw/zinc/13/01/03/188130103.db2.gz ICAXQOLKMYMKSV-YUMQZZPRSA-N 0 0 228.292 0.483 10 0 BCAERN COc1ccccc1NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000082549114 188138853 /nfs/dbraw/zinc/13/88/53/188138853.db2.gz NQLQKYMUEKPJRJ-ZETCQYMHSA-N 0 0 238.243 0.436 10 0 BCAERN CC(=O)N1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000112065481 188152756 /nfs/dbraw/zinc/15/27/56/188152756.db2.gz OJABNMUOUZYBBW-NSHDSACASA-N 0 0 223.276 0.439 10 0 BCAERN CN(c1ccc(C=O)o1)[C@@H]1CCS(=O)(=O)C1 ZINC000050544182 188154133 /nfs/dbraw/zinc/15/41/33/188154133.db2.gz FSJRMQCAPNNBOC-MRVPVSSYSA-N 0 0 243.284 0.715 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)NCCC[C@@H](C)CO ZINC000226698325 188155288 /nfs/dbraw/zinc/15/52/88/188155288.db2.gz CKSHGUZFBUFVSA-ZJUUUORDSA-N 0 0 216.325 0.495 10 0 BCAERN CC(=O)NCCNc1cc(F)ccc1N ZINC000052120370 188157041 /nfs/dbraw/zinc/15/70/41/188157041.db2.gz FOVSGONKSHSHEW-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CC(C)[C@H](C)NS(=O)(=O)C1COC1 ZINC000335916196 188162760 /nfs/dbraw/zinc/16/27/60/188162760.db2.gz ZFIIJYQJZOEGFO-ZETCQYMHSA-N 0 0 207.295 0.349 10 0 BCAERN Cc1nc(N)sc1SCC(=O)NC(N)=O ZINC000019503200 188172784 /nfs/dbraw/zinc/17/27/84/188172784.db2.gz RVZYOFFUIPRNRZ-UHFFFAOYSA-N 0 0 246.317 0.321 10 0 BCAERN COc1ccc([C@H]([NH3+])c2nnn[n-]2)cc1 ZINC000019729454 188173479 /nfs/dbraw/zinc/17/34/79/188173479.db2.gz ULMWLFYPRSOCKA-QMMMGPOBSA-N 0 0 205.221 0.256 10 0 BCAERN CC1=NC=C[C@@H](NS(C)(=O)=O)[C@@H]1OC1CC1 ZINC000095721704 188147024 /nfs/dbraw/zinc/14/70/24/188147024.db2.gz HGBPELCIRJHNHD-NXEZZACHSA-N 0 0 244.316 0.440 10 0 BCAERN Cc1cnc(N)nc1I ZINC000095831022 188148269 /nfs/dbraw/zinc/14/82/69/188148269.db2.gz GHMZUNDAOGXMOE-UHFFFAOYSA-N 0 0 235.028 0.972 10 0 BCAERN Cc1c(Br)c(=N)n(C)n1C ZINC000100269706 188149738 /nfs/dbraw/zinc/14/97/38/188149738.db2.gz AUGIFHKBFKKXNY-UHFFFAOYSA-N 0 0 204.071 0.914 10 0 BCAERN CCCn1ncnc1CN[C@H](C)COC ZINC000083977346 538112719 /nfs/dbraw/zinc/11/27/19/538112719.db2.gz HPECQWSZRIASEN-SECBINFHSA-N 0 0 212.297 0.813 10 0 BCAERN CC(C)Cc1noc(-c2nonc2N)n1 ZINC000055163524 188178621 /nfs/dbraw/zinc/17/86/21/188178621.db2.gz LAKHUKRRIARBIM-UHFFFAOYSA-N 0 0 209.209 0.900 10 0 BCAERN CN(Cc1ncc[nH]1)C(=O)[C@H]1CC(F)(F)CN1 ZINC000639013380 353270961 /nfs/dbraw/zinc/27/09/61/353270961.db2.gz MBPXCBZPCZZPGG-SSDOTTSWSA-N 0 0 244.245 0.365 10 0 BCAERN CC(C)[C@H](N)C(=O)/N=c1/sccn1C ZINC000122998642 188219249 /nfs/dbraw/zinc/21/92/49/188219249.db2.gz FSZBOYLHSUACGH-MCTJWZARSA-N 0 0 213.306 0.497 10 0 BCAERN O=C(CC1CCC1)N1CCO[C@@H](CO)C1 ZINC000225972608 363211464 /nfs/dbraw/zinc/21/14/64/363211464.db2.gz RRXZLHWINBBGDY-SNVBAGLBSA-N 0 0 213.277 0.396 10 0 BCAERN CC1(C)CCC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000122298798 324040174 /nfs/dbraw/zinc/04/01/74/324040174.db2.gz ZUCGDZYDIPZHQL-DTWKUNHWSA-N 0 0 224.304 0.817 10 0 BCAERN Cn1ncc(Cl)c1[C@H](N)c1cnsn1 ZINC000165300096 353287188 /nfs/dbraw/zinc/28/71/88/353287188.db2.gz ZXDPCVMTTUWLGS-ZCFIWIBFSA-N 0 0 229.696 0.973 10 0 BCAERN CC[C@H](C)C[C@@H](C)NC(=O)[C@H]1COCCN1 ZINC000251951807 353293433 /nfs/dbraw/zinc/29/34/33/353293433.db2.gz UNQYUKIDEVFNFW-HBNTYKKESA-N 0 0 228.336 0.916 10 0 BCAERN O=S1(=O)CC(NCc2cccc(F)c2)C1 ZINC000216407993 538115457 /nfs/dbraw/zinc/11/54/57/538115457.db2.gz JTLLKVBCADIRQL-UHFFFAOYSA-N 0 0 229.276 0.712 10 0 BCAERN COC(=O)C(=O)N1CCC[C@H]2CCC[C@@H]21 ZINC000165499815 353365541 /nfs/dbraw/zinc/36/55/41/353365541.db2.gz KJHMXICCMGIDRP-BDAKNGLRSA-N 0 0 211.261 0.951 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccns1 ZINC000639060548 353367547 /nfs/dbraw/zinc/36/75/47/353367547.db2.gz MUJOTELWOJNSRF-SFYZADRCSA-N 0 0 214.290 0.071 10 0 BCAERN CN(C)S(=O)(=O)c1cccc(N)c1O ZINC000090502728 353386382 /nfs/dbraw/zinc/38/63/82/353386382.db2.gz KVCIVTWVYVONJS-UHFFFAOYSA-N 0 0 216.262 0.225 10 0 BCAERN C[C@@H]1CCC[N@@H+]1[C@H]1COC[C@]1(C)C(=O)[O-] ZINC000252222776 363223205 /nfs/dbraw/zinc/22/32/05/363223205.db2.gz ZMPNGMCSFKMFOQ-YWVKMMECSA-N 0 0 213.277 0.960 10 0 BCAERN NC(=S)c1ccc(S(N)(=O)=O)s1 ZINC000230351965 353489237 /nfs/dbraw/zinc/48/92/37/353489237.db2.gz OJUHORMNZFDOJW-UHFFFAOYSA-N 0 0 222.316 0.030 10 0 BCAERN COc1ccc(N)cc1C(=O)N[C@@H](C)CO ZINC000040303433 188473523 /nfs/dbraw/zinc/47/35/23/188473523.db2.gz XNGITENXIURDIY-ZETCQYMHSA-N 0 0 224.260 0.388 10 0 BCAERN CC(=O)[C@@H](CO)NC(=O)OC(C)(C)C ZINC000082192237 188493867 /nfs/dbraw/zinc/49/38/67/188493867.db2.gz FYWDYTKRLCAHLY-SSDOTTSWSA-N 0 0 203.238 0.461 10 0 BCAERN CCOC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](C)COC ZINC000248444856 353850332 /nfs/dbraw/zinc/85/03/32/353850332.db2.gz GDMAUHGRDCWDHL-OPRDCNLKSA-N 0 0 245.319 0.973 10 0 BCAERN C[C@@H]1COCC[C@@]12NC(=S)NC2=O ZINC000301017882 363296348 /nfs/dbraw/zinc/29/63/48/363296348.db2.gz MXOOSIRVJYQQJS-SVGQVSJJSA-N 0 0 200.263 0.197 10 0 BCAERN Cc1cnc([C@H](C)NCCOCCO)o1 ZINC000230645434 363316131 /nfs/dbraw/zinc/31/61/31/363316131.db2.gz COHKAAAQPPAZLW-VIFPVBQESA-N 0 0 214.265 0.643 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NC2CC(CO)C2)[C@@H](C)O1 ZINC000630086446 363334612 /nfs/dbraw/zinc/33/46/12/363334612.db2.gz DWTXZLXCOCQBHK-NBQXLRJMSA-N 0 0 227.304 0.687 10 0 BCAERN Cc1nocc1C(=O)NC1CC(CO)C1 ZINC000630086362 363334643 /nfs/dbraw/zinc/33/46/43/363334643.db2.gz DCQXQTNYPIQGQI-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCOC[C@@H]2C ZINC000301039723 363360987 /nfs/dbraw/zinc/36/09/87/363360987.db2.gz VRVUYWCDZGWUJM-UJNFCWOMSA-N 0 0 200.234 0.744 10 0 BCAERN Cn1ncc(Br)c1[C@]12COC[C@H]1O2 ZINC000521401593 259455763 /nfs/dbraw/zinc/45/57/63/259455763.db2.gz LEVGVWMLMADJBW-SVRRBLITSA-N 0 0 245.076 0.807 10 0 BCAERN CN(C(=O)N1CC[C@@](C)(O)C1)C1CCOCC1 ZINC000335923807 134007763 /nfs/dbraw/zinc/00/77/63/134007763.db2.gz DRDMCNUMWFJJNS-GFCCVEGCSA-N 0 0 242.319 0.674 10 0 BCAERN CCC1(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)CC1 ZINC000334749470 354474531 /nfs/dbraw/zinc/47/45/31/354474531.db2.gz ALRNRDGHTLIYQZ-BDAKNGLRSA-N 0 0 224.304 0.960 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CCOC(C)C)C1 ZINC000345476449 354664094 /nfs/dbraw/zinc/66/40/94/354664094.db2.gz COQZRQILCVBQJJ-MNOVXSKESA-N 0 0 245.319 0.410 10 0 BCAERN CC[C@@H](CO)N(C)Cc1nnnn1C(C)C ZINC000345888188 354797950 /nfs/dbraw/zinc/79/79/50/354797950.db2.gz PQNVLXGIGSLWPO-VIFPVBQESA-N 0 0 227.312 0.457 10 0 BCAERN CC[C@@](C)(O)CN[C@H](C(=O)OC)C1CC1 ZINC000233978636 363411844 /nfs/dbraw/zinc/41/18/44/363411844.db2.gz QYTGJIVUTPYSBE-GXSJLCMTSA-N 0 0 215.293 0.689 10 0 BCAERN CCOCCN(CC)C(=O)[C@H]1CNC(=O)C1 ZINC000113424094 354984781 /nfs/dbraw/zinc/98/47/81/354984781.db2.gz LIKIWRPUVACKAC-SECBINFHSA-N 0 0 228.292 0.008 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1ccnc(C#N)n1 ZINC000389583276 355216444 /nfs/dbraw/zinc/21/64/44/355216444.db2.gz ICAFWESMDYNOIL-JGVFFNPUSA-N 0 0 204.233 0.359 10 0 BCAERN [NH3+]C1CC(Oc2nc[n-]c(=O)c2Cl)C1 ZINC000166437532 355455929 /nfs/dbraw/zinc/45/59/29/355455929.db2.gz UFNSKXMQGLDYDK-UHFFFAOYSA-N 0 0 215.640 0.292 10 0 BCAERN NC(=O)c1cnn(-c2nccs2)c1N ZINC000137323520 355708337 /nfs/dbraw/zinc/70/83/37/355708337.db2.gz PZSINODOSRATRF-UHFFFAOYSA-N 0 0 209.234 0.010 10 0 BCAERN NC(=O)C(F)(F)[C@@H](O)c1cccnc1 ZINC000022057444 181212629 /nfs/dbraw/zinc/21/26/29/181212629.db2.gz GNDJRERNXNTLQZ-LURJTMIESA-N 0 0 202.160 0.236 10 0 in-vitro BCAERN C[C@H]1CC[C@H](O)CN1c1ccnc(C#N)n1 ZINC000399203644 355852001 /nfs/dbraw/zinc/85/20/01/355852001.db2.gz APXJHAIRYMKEOH-IUCAKERBSA-N 0 0 218.260 0.698 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)c1cc[nH]n1 ZINC000223393626 355854510 /nfs/dbraw/zinc/85/45/10/355854510.db2.gz JBIWYFRZIURSLV-ZETCQYMHSA-N 0 0 215.278 0.583 10 0 BCAERN O=C1CNC(=O)N1Cc1nnsc1Cl ZINC000035163580 355862033 /nfs/dbraw/zinc/86/20/33/355862033.db2.gz DHUXZCFJODTRDZ-UHFFFAOYSA-N 0 0 232.652 0.243 10 0 BCAERN CCCNC(=O)NC1CCC(O)CC1 ZINC000035115086 355830113 /nfs/dbraw/zinc/83/01/13/355830113.db2.gz IBAVWWNBFUCLHD-UHFFFAOYSA-N 0 0 200.282 0.999 10 0 BCAERN NC(=O)CCCNc1ccc(C(N)=O)cc1N ZINC000037658448 181223227 /nfs/dbraw/zinc/22/32/27/181223227.db2.gz NZJBNHFIXSMJIR-UHFFFAOYSA-N 0 0 236.275 0.045 10 0 BCAERN NC(=O)C[NH2+]Cc1cccc2cccnc21 ZINC000020083205 181235415 /nfs/dbraw/zinc/23/54/15/181235415.db2.gz CMJFCOIYKFRQNV-UHFFFAOYSA-N 0 0 215.256 0.810 10 0 BCAERN NC(=O)C[NH2+]C[C@H]1Cc2ccccc2O1 ZINC000037999738 181235657 /nfs/dbraw/zinc/23/56/57/181235657.db2.gz HEJYEYPASFVNPC-SECBINFHSA-N 0 0 206.245 0.065 10 0 BCAERN NC(=O)CNc1ncccc1C(F)(F)F ZINC000020005556 181238508 /nfs/dbraw/zinc/23/85/08/181238508.db2.gz LKNVVEXJABZTDW-UHFFFAOYSA-N 0 0 219.166 0.998 10 0 BCAERN NC(=O)CSc1nc2cc(N)ccc2o1 ZINC000042143026 181240252 /nfs/dbraw/zinc/24/02/52/181240252.db2.gz HALUPRPKQKHQDY-UHFFFAOYSA-N 0 0 223.257 0.987 10 0 BCAERN NC(=O)CCNCc1cnn(-c2ccccc2)n1 ZINC000036746812 181225805 /nfs/dbraw/zinc/22/58/05/181225805.db2.gz ACRFUZATZJBSBW-UHFFFAOYSA-N 0 0 245.286 0.232 10 0 BCAERN NC(=O)CCNC(=O)c1cc(Cl)ccc1N ZINC000036746681 181225812 /nfs/dbraw/zinc/22/58/12/181225812.db2.gz OHFUXBGUEWBYRX-UHFFFAOYSA-N 0 0 241.678 0.527 10 0 BCAERN NC(=O)CCNc1ccc(N)c2nonc21 ZINC000036746762 181226178 /nfs/dbraw/zinc/22/61/78/181226178.db2.gz QNUQHCGSVVKMDZ-UHFFFAOYSA-N 0 0 221.220 0.092 10 0 BCAERN NC(=O)CCNc1ccc(Cl)nn1 ZINC000036747525 181226745 /nfs/dbraw/zinc/22/67/45/181226745.db2.gz YTTCLEJRTAHOGA-UHFFFAOYSA-N 0 0 200.629 0.417 10 0 BCAERN NC(=O)CC[S@](=O)c1ccc(N)cc1 ZINC000042375875 181227648 /nfs/dbraw/zinc/22/76/48/181227648.db2.gz OHPFFHNMFBXSNF-CQSZACIVSA-N 0 0 212.274 0.252 10 0 BCAERN NC(=O)CCN1C(=S)N=NC1c1ccncc1 ZINC000036747563 181227820 /nfs/dbraw/zinc/22/78/20/181227820.db2.gz YSIGMTHHXLSQKL-UHFFFAOYSA-N 0 0 249.299 0.504 10 0 BCAERN NC(=O)CCn1c2cc(N)ccc2oc1=O ZINC000035328708 181228250 /nfs/dbraw/zinc/22/82/50/181228250.db2.gz XSISWHBJLCTCFS-UHFFFAOYSA-N 0 0 221.216 0.052 10 0 BCAERN NC(=O)CCn1ncc2ccc(N)cc21 ZINC000036867332 181228728 /nfs/dbraw/zinc/22/87/28/181228728.db2.gz FGDMFCRJJBEDJD-UHFFFAOYSA-N 0 0 204.233 0.494 10 0 BCAERN NC(=O)CNC(=O)c1cc(Cl)ccc1N ZINC000022149981 181234274 /nfs/dbraw/zinc/23/42/74/181234274.db2.gz IQIMDWJZWKBEFS-UHFFFAOYSA-N 0 0 227.651 0.137 10 0 BCAERN NC(=O)N1CCC([NH2+]Cc2cc[nH]n2)CC1 ZINC000041015516 181250581 /nfs/dbraw/zinc/25/05/81/181250581.db2.gz LCLCUMGPCGLZNC-UHFFFAOYSA-N 0 0 223.280 0.042 10 0 BCAERN NC(=O)C[C@@H](N)c1nc2c(s1)CCC2 ZINC000083346698 181241238 /nfs/dbraw/zinc/24/12/38/181241238.db2.gz JIVLVEDZBKTRNR-RXMQYKEDSA-N 0 0 211.290 0.507 10 0 BCAERN NC(=O)C[C@H](N)c1nc2c(s1)CCC2 ZINC000083346699 181245377 /nfs/dbraw/zinc/24/53/77/181245377.db2.gz JIVLVEDZBKTRNR-YFKPBYRVSA-N 0 0 211.290 0.507 10 0 BCAERN NC(=O)Cc1nc(N)nc(-c2ccccc2)n1 ZINC000104387348 181247276 /nfs/dbraw/zinc/24/72/76/181247276.db2.gz AZOPYOQMFWTRCU-UHFFFAOYSA-N 0 0 229.243 0.149 10 0 BCAERN NC(=O)Cn1c2ccccc2nc1CC(N)=S ZINC000104329711 181248736 /nfs/dbraw/zinc/24/87/36/181248736.db2.gz TXXHXRKYUKKEDQ-UHFFFAOYSA-N 0 0 248.311 0.350 10 0 BCAERN NC(=O)NC(=O)Cn1ccc2cc(F)ccc21 ZINC000104422577 181255582 /nfs/dbraw/zinc/25/55/82/181255582.db2.gz BEWCWUWVLIDZJE-UHFFFAOYSA-N 0 0 235.218 0.975 10 0 BCAERN NC(=O)NC(=O)CNc1ccc2c(c1)CCC2 ZINC000020048620 181255800 /nfs/dbraw/zinc/25/58/00/181255800.db2.gz FILBNEWSOBVIQE-UHFFFAOYSA-N 0 0 233.271 0.782 10 0 BCAERN NC(=O)Nc1cc2c(cc1N)OCCO2 ZINC000036744061 181263253 /nfs/dbraw/zinc/26/32/53/181263253.db2.gz YNOCDPKEYNPEHO-UHFFFAOYSA-N 0 0 209.205 0.531 10 0 BCAERN NC(=O)Nc1ccc(C(=O)Nc2nc[nH]n2)cc1 ZINC000057378571 181262725 /nfs/dbraw/zinc/26/27/25/181262725.db2.gz WGRLFYWREAMHIC-UHFFFAOYSA-N 0 0 246.230 0.548 10 0 BCAERN NC(=O)[C@@H](O)c1ccc(Br)cc1 ZINC000039134956 181266463 /nfs/dbraw/zinc/26/64/63/181266463.db2.gz SDCWNZRNYDRILA-ZETCQYMHSA-N 0 0 230.061 0.968 10 0 BCAERN NC(=O)[C@@H]1CCC[C@@H]1Nc1ncccn1 ZINC000301633387 181270986 /nfs/dbraw/zinc/27/09/86/181270986.db2.gz DIVXJSOFXJKEII-SFYZADRCSA-N 0 0 206.249 0.543 10 0 BCAERN NC(=O)[C@@H]1CCC[C@H]1Nc1ncccn1 ZINC000301633385 181271104 /nfs/dbraw/zinc/27/11/04/181271104.db2.gz DIVXJSOFXJKEII-HTQZYQBOSA-N 0 0 206.249 0.543 10 0 BCAERN NC(=O)[C@@H]1COCCN1C/C=C/c1ccccc1 ZINC000092229785 181271858 /nfs/dbraw/zinc/27/18/58/181271858.db2.gz CHNKARBHJKJKRI-LVDDQXARSA-N 0 0 246.310 0.886 10 0 BCAERN C[C@@H]1CN(CC(=O)c2ccc[nH]2)CCO1 ZINC000035224562 356420539 /nfs/dbraw/zinc/42/05/39/356420539.db2.gz NSPKJOWTLROERZ-SECBINFHSA-N 0 0 208.261 0.918 10 0 BCAERN NC(=O)[C@H](N)c1cc2c(c(Cl)c1)OCO2 ZINC000037460151 181277532 /nfs/dbraw/zinc/27/75/32/181277532.db2.gz ARBDBLQXKWBIIR-SSDOTTSWSA-N 0 0 228.635 0.554 10 0 BCAERN COc1ccncc1NS(C)(=O)=O ZINC000140042848 356453556 /nfs/dbraw/zinc/45/35/56/356453556.db2.gz ZIVMQYZXKZYWGM-UHFFFAOYSA-N 0 0 202.235 0.462 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@@H]2C[C@@H]2C2CC2)C1 ZINC000190493171 356446347 /nfs/dbraw/zinc/44/63/47/356446347.db2.gz TVWGDXICPGSVOJ-GHMZBOCLSA-N 0 0 222.288 0.379 10 0 BCAERN CCOC(=O)C(OC(C)=O)=C(O)CC ZINC000137506673 356448207 /nfs/dbraw/zinc/44/82/07/356448207.db2.gz PSYYVBOSHIMNKN-QMMMGPOBSA-N 0 0 202.206 0.460 10 0 BCAERN CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)O ZINC000146236664 356486375 /nfs/dbraw/zinc/48/63/75/356486375.db2.gz FUQXYPLSMHKAGB-SSDOTTSWSA-N 0 0 246.307 0.397 10 0 BCAERN N[C@H](CO)c1noc([C@@H]2CCSC2)n1 ZINC000129741283 356473725 /nfs/dbraw/zinc/47/37/25/356473725.db2.gz MMTYHTHLSOOCDO-PHDIDXHHSA-N 0 0 215.278 0.282 10 0 BCAERN NC(=O)[C@H]1CCCN(C(=O)c2ccc(O)cc2)C1 ZINC000019839248 181280450 /nfs/dbraw/zinc/28/04/50/181280450.db2.gz LYUAHZBEKXDRIV-JTQLQIEISA-N 0 0 248.282 0.730 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)c1ccsc1 ZINC000091785814 181283813 /nfs/dbraw/zinc/28/38/13/181283813.db2.gz MSFYOTHWDFZUNT-MRVPVSSYSA-N 0 0 240.284 0.074 10 0 BCAERN NC(=O)[C@H]1COCCN1[C@@H]1C=CCCC1 ZINC000092228636 181283977 /nfs/dbraw/zinc/28/39/77/181283977.db2.gz CWFSOCWZZIMRAR-NXEZZACHSA-N 0 0 210.277 0.281 10 0 BCAERN C[C@@H](O)CCNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000087924138 491093279 /nfs/dbraw/zinc/09/32/79/491093279.db2.gz MKHYSUVTWNDERA-HLTSFMKQSA-N 0 0 201.266 0.441 10 0 BCAERN OC[C@H]1C[C@@H](F)CN1Cc1ccccn1 ZINC000336208746 134133088 /nfs/dbraw/zinc/13/30/88/134133088.db2.gz YUWCOMUBJUQWQU-MWLCHTKSSA-N 0 0 210.252 0.986 10 0 BCAERN C[C@@H](CN(C)C(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000387149270 363521275 /nfs/dbraw/zinc/52/12/75/363521275.db2.gz NWTVYHKEKRVGQO-JOYOIKCWSA-N 0 0 242.319 0.698 10 0 BCAERN NC(=O)c1cc(Br)cc(C(N)=O)c1 ZINC000117223196 181287411 /nfs/dbraw/zinc/28/74/11/181287411.db2.gz DJXPGIBWWMREIX-UHFFFAOYSA-N 0 0 243.060 0.647 10 0 BCAERN CC(C)(C(N)=S)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000040350135 356648918 /nfs/dbraw/zinc/64/89/18/356648918.db2.gz IWLWEOHYVFCMAK-SYDPRGILSA-N 0 0 212.274 0.056 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1CC[C@@H](C(N)=O)CN1 ZINC000675051086 538473674 /nfs/dbraw/zinc/47/36/74/538473674.db2.gz KJVHDRWQMRQMJP-SFYZADRCSA-N 0 0 228.292 0.182 10 0 BCAERN CNS(=O)(=O)C[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000675055470 538475907 /nfs/dbraw/zinc/47/59/07/538475907.db2.gz UHVUFMDGPNYJRZ-AYMMMOKOSA-N 0 0 221.322 0.739 10 0 BCAERN Cc1nnc(CNC(=O)N[C@@H](C)C(C)C)[nH]1 ZINC000675055973 538477217 /nfs/dbraw/zinc/47/72/17/538477217.db2.gz FTVDUSCSUPOTHH-ZETCQYMHSA-N 0 0 225.296 0.957 10 0 BCAERN CNC(=O)C[C@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000322574457 363536563 /nfs/dbraw/zinc/53/65/63/363536563.db2.gz ZUDUFJYMNOZMJS-QEYWKRMJSA-N 0 0 224.304 0.673 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](C2CCOCC2)C[NH2+]1 ZINC000675059556 538484546 /nfs/dbraw/zinc/48/45/46/538484546.db2.gz IVLGMEVWJSHEDS-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC[C@]2(CO)CCC[C@@H]12 ZINC000675061303 538486802 /nfs/dbraw/zinc/48/68/02/538486802.db2.gz YYDQHNYAURTHCO-WZRBSPASSA-N 0 0 239.315 0.786 10 0 BCAERN O=c1c(-c2ccc(F)cc2)cnc2n1[C@@H](O)CN2 ZINC000675062414 538488615 /nfs/dbraw/zinc/48/86/15/538488615.db2.gz DRMPMFNUAAVHPL-JTQLQIEISA-N 0 0 247.229 0.966 10 0 BCAERN COC(=O)c1cccc(Cn2cnc(C=O)c2)n1 ZINC000675062736 538489151 /nfs/dbraw/zinc/48/91/51/538489151.db2.gz NMKSJAQWQSOTGT-UHFFFAOYSA-N 0 0 245.238 0.926 10 0 BCAERN O=Cc1ccc(N2CCC[C@H](O)C2)cn1 ZINC000675064509 538491191 /nfs/dbraw/zinc/49/11/91/538491191.db2.gz MAINQWXWVMMCES-NSHDSACASA-N 0 0 206.245 0.855 10 0 BCAERN COC(=O)[C@H]1CCCN1c1cnc(C=O)cn1 ZINC000675067418 538494154 /nfs/dbraw/zinc/49/41/54/538494154.db2.gz FWNPJOKALWPPGK-SECBINFHSA-N 0 0 235.243 0.431 10 0 BCAERN NC(=O)NC(=O)Cc1ccc2c(c1)OCCO2 ZINC000675067986 538495764 /nfs/dbraw/zinc/49/57/64/538495764.db2.gz PQGIPFGZSAQHQR-UHFFFAOYSA-N 0 0 236.227 0.195 10 0 BCAERN O=C([O-])c1nnc2n1CCC[NH2+][C@@H]2CCF ZINC000675069743 538498943 /nfs/dbraw/zinc/49/89/43/538498943.db2.gz XTRRMHMZAILLCS-ZCFIWIBFSA-N 0 0 228.227 0.370 10 0 BCAERN COCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]12 ZINC000675070168 538500367 /nfs/dbraw/zinc/50/03/67/538500367.db2.gz MVWGONGXBKZIHF-XFWSIPNHSA-N 0 0 213.277 0.156 10 0 BCAERN COCCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]12 ZINC000675070278 538501245 /nfs/dbraw/zinc/50/12/45/538501245.db2.gz NSNWULTZQXUOJU-LMLFDSFASA-N 0 0 227.304 0.546 10 0 BCAERN CC[C@H](C(N)=S)N1C(=O)C[C@@H](C)C1=O ZINC000040365160 356672337 /nfs/dbraw/zinc/67/23/37/356672337.db2.gz VPEWOPARGHUSIL-PHDIDXHHSA-N 0 0 214.290 0.446 10 0 BCAERN CC(C)(C)OC(=O)N1CC(C[S@](N)=O)C1 ZINC000675072094 538502558 /nfs/dbraw/zinc/50/25/58/538502558.db2.gz XLZGVFQCLFQPTG-OAHLLOKOSA-N 0 0 234.321 0.476 10 0 BCAERN COC(=O)CC(=O)NC1(c2ncon2)CCC1 ZINC000675076743 538511105 /nfs/dbraw/zinc/51/11/05/538511105.db2.gz QLVPHBLNIXIBGA-UHFFFAOYSA-N 0 0 239.231 0.128 10 0 BCAERN COCN1c2cc(N)ccc2OCC1=O ZINC000083748893 538521655 /nfs/dbraw/zinc/52/16/55/538521655.db2.gz LDNCDNIZMIDTEZ-UHFFFAOYSA-N 0 0 208.217 0.598 10 0 BCAERN Nc1cccn(CC[C@H]2CCCO2)c1=O ZINC000083526964 538512591 /nfs/dbraw/zinc/51/25/91/538512591.db2.gz FAJVALWZEHZHGF-SECBINFHSA-N 0 0 208.261 1.000 10 0 BCAERN Nc1ccc(=O)n(CC[C@@H]2CCCO2)c1 ZINC000083526939 538512604 /nfs/dbraw/zinc/51/26/04/538512604.db2.gz QGSDKNPQDSDTOF-JTQLQIEISA-N 0 0 208.261 1.000 10 0 BCAERN CC1(O)CN(c2ncc(F)cc2F)C1 ZINC000160382391 356698675 /nfs/dbraw/zinc/69/86/75/356698675.db2.gz JNLAIQTXSWCREP-UHFFFAOYSA-N 0 0 200.188 0.931 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@H](O)c1ccc(Cl)c(F)c1 ZINC000085275176 538537950 /nfs/dbraw/zinc/53/79/50/538537950.db2.gz AZRQLRJVXWCXTH-JGVFFNPUSA-N 0 0 233.626 0.924 10 0 BCAERN CCc1ccc(CS(N)(=O)=O)nc1 ZINC000086737893 538558929 /nfs/dbraw/zinc/55/89/29/538558929.db2.gz GTAYWGWWDSIOII-UHFFFAOYSA-N 0 0 200.263 0.433 10 0 BCAERN CCCC(=O)N1C[C@@H](C)[C@H](N2CCOCC2)C1 ZINC000173881342 535341776 /nfs/dbraw/zinc/34/17/76/535341776.db2.gz AUVKAMPGQQBLCS-VXGBXAGGSA-N 0 0 240.347 0.966 10 0 BCAERN CCCn1ccnc1CS(N)(=O)=O ZINC000086753568 538559476 /nfs/dbraw/zinc/55/94/76/538559476.db2.gz MTUAPXPYUKDGKD-UHFFFAOYSA-N 0 0 203.267 0.082 10 0 BCAERN Cc1cn(C[C@@H]2CN(C)CCO2)nc1N ZINC000086005885 538549816 /nfs/dbraw/zinc/54/98/16/538549816.db2.gz IMMUUZBPHBZROX-VIFPVBQESA-N 0 0 210.281 0.104 10 0 BCAERN Cc1cc(=O)n(C[C@H]2CCCO2)cc1N ZINC000086237580 538553732 /nfs/dbraw/zinc/55/37/32/538553732.db2.gz CQZLIXOGVVHTGK-SECBINFHSA-N 0 0 208.261 0.918 10 0 BCAERN Cn1c(Cl)cnc1Cn1cc(N)nn1 ZINC000086491329 538554658 /nfs/dbraw/zinc/55/46/58/538554658.db2.gz XENTXHUVNAUPHW-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN COc1cc(C)nc(CS(N)(=O)=O)c1 ZINC000125976376 538526819 /nfs/dbraw/zinc/52/68/19/538526819.db2.gz HBNGZAIPYHQZAK-UHFFFAOYSA-N 0 0 216.262 0.187 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H](n2cccn2)C1 ZINC000086604661 538557809 /nfs/dbraw/zinc/55/78/09/538557809.db2.gz FIYOWOSVVFHFGB-PSASIEDQSA-N 0 0 209.249 0.780 10 0 BCAERN CCn1nc(C)cc1Cn1cnc(N)n1 ZINC000084244908 538528430 /nfs/dbraw/zinc/52/84/30/538528430.db2.gz RLNIUXDJBDVAHL-UHFFFAOYSA-N 0 0 206.253 0.433 10 0 BCAERN CCn1nc(CS(N)(=O)=O)c2ccccc21 ZINC000084242858 538528524 /nfs/dbraw/zinc/52/85/24/538528524.db2.gz FIAISBKYOLVFCN-UHFFFAOYSA-N 0 0 239.300 0.845 10 0 BCAERN CCc1cc(Cn2ccc(N)n2)n(C)n1 ZINC000084244895 538529490 /nfs/dbraw/zinc/52/94/90/538529490.db2.gz IGTGNODCERUYAW-UHFFFAOYSA-N 0 0 205.265 0.810 10 0 BCAERN Cc1cc(Cn2cc(C)c(N)n2)n(C)n1 ZINC000084244925 538529507 /nfs/dbraw/zinc/52/95/07/538529507.db2.gz RFGWIBOHZKLMBZ-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN Cc1nccn1[C@@H]1CC[C@]([NH3+])(C(=O)[O-])C1 ZINC000086626623 538557946 /nfs/dbraw/zinc/55/79/46/538557946.db2.gz HMDSXZCKDQSDSZ-PSASIEDQSA-N 0 0 209.249 0.699 10 0 BCAERN COCn1cc(N)cc(Br)c1=O ZINC000087606903 538567728 /nfs/dbraw/zinc/56/77/28/538567728.db2.gz PNIZLLXUHOPHQJ-UHFFFAOYSA-N 0 0 233.065 0.797 10 0 BCAERN Nc1cc(Br)c(=O)n(CCO)c1 ZINC000087606951 538568069 /nfs/dbraw/zinc/56/80/69/538568069.db2.gz CIZYNOXQZGWDPF-UHFFFAOYSA-N 0 0 233.065 0.185 10 0 BCAERN Nc1ccc2c(c1)OCC(=O)N2CCF ZINC000087775436 538569200 /nfs/dbraw/zinc/56/92/00/538569200.db2.gz CIUAJQCFJBTSII-UHFFFAOYSA-N 0 0 210.208 0.964 10 0 BCAERN O=Cc1ccc(N2CCC[C@H]2CO)nc1 ZINC000087717683 538569505 /nfs/dbraw/zinc/56/95/05/538569505.db2.gz FRFYWNZZEUYQIY-JTQLQIEISA-N 0 0 206.245 0.855 10 0 BCAERN Cc1nonc1Cn1ccc(=O)c(N)c1 ZINC000133157645 538601440 /nfs/dbraw/zinc/60/14/40/538601440.db2.gz DEANXAWXNIJOQP-UHFFFAOYSA-N 0 0 206.205 0.170 10 0 BCAERN NC(=O)Cc1ccc(N2CCOCC2=O)cc1 ZINC000116840056 538725313 /nfs/dbraw/zinc/72/53/13/538725313.db2.gz MCOHDDBZMYQFGM-UHFFFAOYSA-N 0 0 234.255 0.078 10 0 BCAERN NC(=O)c1cc(N)ccc1N1CCC[C@H]1CO ZINC000042435281 181290015 /nfs/dbraw/zinc/29/00/15/181290015.db2.gz LZNAXNSDQDNQHL-VIFPVBQESA-N 0 0 235.287 0.329 10 0 BCAERN C[C@H](O)Cn1cc(N)c(=O)c(Br)c1 ZINC000160454749 356981732 /nfs/dbraw/zinc/98/17/32/356981732.db2.gz LMDCBMUVTYWCGZ-YFKPBYRVSA-N 0 0 247.092 0.574 10 0 BCAERN NC(=O)c1cc(N)cnc1NCc1cn[nH]c1 ZINC000042358715 181289554 /nfs/dbraw/zinc/28/95/54/181289554.db2.gz KGAUKJIODPOOEF-UHFFFAOYSA-N 0 0 232.247 0.098 10 0 BCAERN NC(=O)c1cc(N)cnc1NCC1CC1 ZINC000042138431 181289573 /nfs/dbraw/zinc/28/95/73/181289573.db2.gz UNSGYETVMHKZHM-UHFFFAOYSA-N 0 0 206.249 0.585 10 0 BCAERN NC(=O)c1cc(N)cnc1OC[C@H]1CCOC1 ZINC000049688519 181289742 /nfs/dbraw/zinc/28/97/42/181289742.db2.gz LBBPRJFWBRGJCS-ZETCQYMHSA-N 0 0 237.259 0.178 10 0 BCAERN NC(=O)[C@@H](N)c1ccc(Br)cn1 ZINC000129876638 357009775 /nfs/dbraw/zinc/00/97/75/357009775.db2.gz XFRGSZPKNDKZAT-LURJTMIESA-N 0 0 230.065 0.329 10 0 BCAERN CN[C@@H](C(N)=O)c1ccc(Br)cn1 ZINC000129879483 357012637 /nfs/dbraw/zinc/01/26/37/357012637.db2.gz GMUSNBXQMJSVCQ-SSDOTTSWSA-N 0 0 244.092 0.590 10 0 BCAERN COc1cc(NCCC2(O)CC2)nn1C ZINC000389880396 357059567 /nfs/dbraw/zinc/05/95/67/357059567.db2.gz NZTUXTPOGCBXQL-UHFFFAOYSA-N 0 0 211.265 0.756 10 0 BCAERN CC[C@@H](c1ccc(F)cn1)S(N)(=O)=O ZINC000156687782 538794020 /nfs/dbraw/zinc/79/40/20/538794020.db2.gz RVCNYEUSXHNMMV-QMMMGPOBSA-N 0 0 218.253 0.960 10 0 BCAERN CC1([N-]C(=O)C(F)(F)F)CC[NH2+]CC1 ZINC000160573366 357079826 /nfs/dbraw/zinc/07/98/26/357079826.db2.gz IHPSRJWBJOMQNK-UHFFFAOYSA-N 0 0 210.199 0.807 10 0 BCAERN C[C@@H](Nc1cc(Br)ncn1)C(N)=O ZINC000160581416 357089884 /nfs/dbraw/zinc/08/98/84/357089884.db2.gz UJXVLGJAUUDIOC-SCSAIBSYSA-N 0 0 245.080 0.525 10 0 BCAERN CC(=O)[C@@H](C)NC(=O)c1ccc(F)cn1 ZINC000129972637 357092043 /nfs/dbraw/zinc/09/20/43/357092043.db2.gz KZZIQEJULPBOHU-ZCFIWIBFSA-N 0 0 210.208 0.928 10 0 BCAERN C[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1CC[NH2+]C1 ZINC000160630967 357141679 /nfs/dbraw/zinc/14/16/79/357141679.db2.gz KZRAEUURIZWBII-RITPCOANSA-N 0 0 210.199 0.663 10 0 BCAERN O=C1N(C[C@@H]2CCCS2)CNC12CC2 ZINC000130042097 357159848 /nfs/dbraw/zinc/15/98/48/357159848.db2.gz IMWNOBAFARLCDU-QMMMGPOBSA-N 0 0 212.318 0.804 10 0 BCAERN CC1CC(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)C1 ZINC000582372333 357117932 /nfs/dbraw/zinc/11/79/32/357117932.db2.gz KAIYQMGPFPZHOQ-RVXWLBMTSA-N 0 0 224.304 0.816 10 0 BCAERN C[C@H]1NCN(C[C@H]2CCCS2)C1=O ZINC000129995086 357127552 /nfs/dbraw/zinc/12/75/52/357127552.db2.gz IJKHPPRCHYORFD-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H](NC1=NCC(C)(C)CS1)C(N)=O ZINC000168733631 357202352 /nfs/dbraw/zinc/20/23/52/357202352.db2.gz NOHMAPJZSOFZDI-ZCFIWIBFSA-N 0 0 215.322 0.579 10 0 BCAERN NNS(=O)(=O)c1ccc(F)cc1Cl ZINC000035431058 357241306 /nfs/dbraw/zinc/24/13/06/357241306.db2.gz DIVKSYJMDSMGCA-UHFFFAOYSA-N 0 0 224.644 0.631 10 0 BCAERN COc1ccc(F)c(OC)c1S(N)(=O)=O ZINC000396120983 357263670 /nfs/dbraw/zinc/26/36/70/357263670.db2.gz PACWTKAXBVQIEO-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN Cn1cnnc1Sc1ncc(N)cn1 ZINC000040456213 357263821 /nfs/dbraw/zinc/26/38/21/357263821.db2.gz YLNIKKABRHAZAW-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN CC(C)SCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393319858 357280614 /nfs/dbraw/zinc/28/06/14/357280614.db2.gz FLZFWOVWRLVZBO-DTWKUNHWSA-N 0 0 244.360 0.911 10 0 BCAERN CCOC(=O)[C@H]1CCC2N=NC(=O)N2CC1 ZINC000575444711 357356404 /nfs/dbraw/zinc/35/64/04/357356404.db2.gz AAQFDDREWJOJFM-ZETCQYMHSA-N 0 0 225.248 0.499 10 0 BCAERN CCOC(=O)[C@@H]1CCC2N=NC(=O)N2CC1 ZINC000575444710 357356418 /nfs/dbraw/zinc/35/64/18/357356418.db2.gz AAQFDDREWJOJFM-SSDOTTSWSA-N 0 0 225.248 0.499 10 0 BCAERN CCN(C)C(=O)N[C@H]1C[C@H](O)C1(C)C ZINC000168378947 134197738 /nfs/dbraw/zinc/19/77/38/134197738.db2.gz HWBRSZISSAFTFX-YUMQZZPRSA-N 0 0 200.282 0.807 10 0 BCAERN O=C(N[C@@H]1CC12CCCC2)[C@@H]1CNC(=O)C1 ZINC000395683186 357444645 /nfs/dbraw/zinc/44/46/45/357444645.db2.gz OTUJWDYNLXERNK-DTWKUNHWSA-N 0 0 222.288 0.571 10 0 BCAERN O=C(N[C@H]1CC12CCCC2)[C@@H]1CNC(=O)C1 ZINC000395683188 357445446 /nfs/dbraw/zinc/44/54/46/357445446.db2.gz OTUJWDYNLXERNK-IUCAKERBSA-N 0 0 222.288 0.571 10 0 BCAERN Cc1ccc(C(=O)NCC2CC(O)C2)nn1 ZINC000396443391 357492300 /nfs/dbraw/zinc/49/23/00/357492300.db2.gz AMRYLQRTWFKCGV-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)[C@H]2CSCN2)o1 ZINC000231743473 357623970 /nfs/dbraw/zinc/62/39/70/357623970.db2.gz VDDOKBPVFKAJBJ-JGVFFNPUSA-N 0 0 241.316 0.823 10 0 BCAERN Cc1nnsc1-c1nc(N)[nH]c(=S)n1 ZINC000137344757 538871793 /nfs/dbraw/zinc/87/17/93/538871793.db2.gz QSZAMDRYRADQBA-UHFFFAOYSA-N 0 0 226.290 0.569 10 0 BCAERN Cn1cc(-c2nc(N)[nH]c(=S)n2)cn1 ZINC000137340269 538872236 /nfs/dbraw/zinc/87/22/36/538872236.db2.gz ADRIVKZRVPATRV-UHFFFAOYSA-N 0 0 208.250 0.143 10 0 BCAERN CCOC(=O)CCCN1CCCNC(=O)[C@H]1C ZINC000189303353 357629582 /nfs/dbraw/zinc/62/95/82/357629582.db2.gz VEWZDNHWGYXOGV-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN O=Cc1ccc(N2CCOC[C@@H]2CO)s1 ZINC000159105125 538874338 /nfs/dbraw/zinc/87/43/38/538874338.db2.gz YXDXRSXTSMHPQG-QMMMGPOBSA-N 0 0 227.285 0.758 10 0 BCAERN CC(C)OCC1(S(N)(=O)=O)CCC1 ZINC000685947044 538888918 /nfs/dbraw/zinc/88/89/18/538888918.db2.gz ZQQUGBJLASRFKB-UHFFFAOYSA-N 0 0 207.295 0.623 10 0 BCAERN Cn1ncc(N)c1-c1ccc(C=O)nc1 ZINC000685948234 538890595 /nfs/dbraw/zinc/89/05/95/538890595.db2.gz CBIBUZKHLMXVCW-UHFFFAOYSA-N 0 0 202.217 0.877 10 0 BCAERN FC(F)CN1C(=S)N=NC1C1COC1 ZINC000685949635 538893135 /nfs/dbraw/zinc/89/31/35/538893135.db2.gz DRMPFVJTXZYNEI-UHFFFAOYSA-N 0 0 221.232 0.946 10 0 BCAERN C[C@H](O)[C@H](N)c1n[nH]c(=S)n1CC(C)(C)C ZINC000685950180 538893632 /nfs/dbraw/zinc/89/36/32/538893632.db2.gz REVCWLXYNMQZAP-BQBZGAKWSA-N 0 0 244.364 0.994 10 0 BCAERN O=C(Cn1ccnc1)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398759138 357881022 /nfs/dbraw/zinc/88/10/22/357881022.db2.gz GWRLGHMCBXHDFJ-SRVKXCTJSA-N 0 0 249.314 0.503 10 0 BCAERN COc1ccc(CN2CC[C@@H](O)C[C@H]2C)nn1 ZINC000639938935 357945291 /nfs/dbraw/zinc/94/52/91/357945291.db2.gz RFIIPBZLWXUAII-MWLCHTKSSA-N 0 0 237.303 0.830 10 0 BCAERN CC(C)[C@@H](C)NC(=O)C[N@@H+]1CC[C@@H](O)C[C@H]1C ZINC000639941153 357957686 /nfs/dbraw/zinc/95/76/86/357957686.db2.gz UOYOYSPZTSLIMX-IJLUTSLNSA-N 0 0 242.363 0.992 10 0 BCAERN O=C1CSC(N2CCSCC2)=N1 ZINC000169018957 358009291 /nfs/dbraw/zinc/00/92/91/358009291.db2.gz FZSLYACFZLMFIX-UHFFFAOYSA-N 0 0 202.304 0.665 10 0 BCAERN CC(C)[C@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000584599315 358104126 /nfs/dbraw/zinc/10/41/26/358104126.db2.gz WPESXJPSAZRFED-SECBINFHSA-N 0 0 240.307 0.385 10 0 BCAERN CCc1ncnc(OS(C)(=O)=O)c1F ZINC000584639657 358125704 /nfs/dbraw/zinc/12/57/04/358125704.db2.gz GHXANMKGJHNKEK-UHFFFAOYSA-N 0 0 220.225 0.517 10 0 BCAERN COC(=O)CCCS(=O)(=O)N[C@@H]1C[C@@H]1C ZINC000052276781 358157602 /nfs/dbraw/zinc/15/76/02/358157602.db2.gz UFDAUGKCVAKDAM-JGVFFNPUSA-N 0 0 235.305 0.267 10 0 BCAERN COC(=O)CCCS(=O)(=O)N[C@H]1C[C@H]1C ZINC000052276772 358157328 /nfs/dbraw/zinc/15/73/28/358157328.db2.gz UFDAUGKCVAKDAM-SFYZADRCSA-N 0 0 235.305 0.267 10 0 BCAERN NC(=O)c1ccc(C[NH2+]CCC(=O)[O-])c(F)c1 ZINC000035386804 181296174 /nfs/dbraw/zinc/29/61/74/181296174.db2.gz SSFKEOJWCWFFIF-UHFFFAOYSA-N 0 0 240.234 0.489 10 0 BCAERN COc1cc(O)c(C(=O)CO)c(OC)c1 ZINC000224896113 358237836 /nfs/dbraw/zinc/23/78/36/358237836.db2.gz DFZHMBWCYKVLBH-UHFFFAOYSA-N 0 0 212.201 0.584 10 0 BCAERN O=C1NC(=O)[C@@]2(C=Cc3ccccc32)N1 ZINC000039124147 358221289 /nfs/dbraw/zinc/22/12/89/358221289.db2.gz MKLFFNKZWLBAEI-NSHDSACASA-N 0 0 200.197 0.748 10 0 BCAERN O=C1CCCN1c1cnc2cnccn21 ZINC000584613786 358277925 /nfs/dbraw/zinc/27/79/25/358277925.db2.gz IHVKWDLCYBJFSZ-UHFFFAOYSA-N 0 0 202.217 0.856 10 0 BCAERN CCOC(=O)N(O)CCN(O)C(=O)OCC ZINC000584614313 358278705 /nfs/dbraw/zinc/27/87/05/358278705.db2.gz ABIFQYOFARRXIV-UHFFFAOYSA-N 0 0 236.224 0.682 10 0 BCAERN c1ncn(Cc2ccccc2Cn2cncn2)n1 ZINC000584614354 358279065 /nfs/dbraw/zinc/27/90/65/358279065.db2.gz FFNPOCYAZAQCGK-UHFFFAOYSA-N 0 0 240.270 0.966 10 0 BCAERN CC(CO)(CO)c1cc(Cl)nn2ccnc12 ZINC000584614815 358279453 /nfs/dbraw/zinc/27/94/53/358279453.db2.gz FSHOFGUECUEYGO-UHFFFAOYSA-N 0 0 241.678 0.625 10 0 BCAERN COC(=O)CNC(=O)c1cc(C)c(C)[nH]c1=O ZINC000584604710 358263881 /nfs/dbraw/zinc/26/38/81/358263881.db2.gz NIJIQCSCWQDWIM-UHFFFAOYSA-N 0 0 238.243 0.307 10 0 BCAERN CO[C@H]1O[C@H](C)[C@H]2OC(C)(C)O[C@@H]2[C@H]1O ZINC000584607041 358267140 /nfs/dbraw/zinc/26/71/40/358267140.db2.gz UONDNTMXANWPHZ-OKNNCHMLSA-N 0 0 218.249 0.259 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](OC)CN1C(C)=S ZINC000584608851 358268948 /nfs/dbraw/zinc/26/89/48/358268948.db2.gz WDCOJPHIBSLTMB-SFYZADRCSA-N 0 0 217.290 0.596 10 0 BCAERN C[C@@H](COC(=O)C(C)(C)C)C[C@H](O)CO ZINC000584608700 358269081 /nfs/dbraw/zinc/26/90/81/358269081.db2.gz CIDMAOFKOUGSKZ-BDAKNGLRSA-N 0 0 218.293 0.955 10 0 BCAERN NC(=O)OCCOCCOCCOC(N)=O ZINC000584610392 358273379 /nfs/dbraw/zinc/27/33/79/358273379.db2.gz PBAYVLKJXGDODZ-UHFFFAOYSA-N 0 0 236.224 0.038 10 0 BCAERN CN1C[C@@H]2CCc3ccccc3N2C(=O)C1=O ZINC000584619030 358285364 /nfs/dbraw/zinc/28/53/64/358285364.db2.gz BMNXMHCCQCBUJL-JTQLQIEISA-N 0 0 230.267 0.806 10 0 BCAERN CCOC(=O)[C@](C)(N)c1cn(C)nc1C ZINC000584619205 358285523 /nfs/dbraw/zinc/28/55/23/358285523.db2.gz GTEUYOUGXXFZFK-SNVBAGLBSA-N 0 0 211.265 0.466 10 0 BCAERN CCOC(=O)[C@@](C)(N)c1cnn(C)c1C ZINC000584619224 358285742 /nfs/dbraw/zinc/28/57/42/358285742.db2.gz HOLZQRVQLLYFNI-JTQLQIEISA-N 0 0 211.265 0.466 10 0 BCAERN CCOC(=O)[C@H]1C(=O)CCN(C(C)C)C1=O ZINC000584619910 358286778 /nfs/dbraw/zinc/28/67/78/358286778.db2.gz LSMRMEHYCPHYIG-VIFPVBQESA-N 0 0 227.260 0.376 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1COCCO1 ZINC000172573721 134268179 /nfs/dbraw/zinc/26/81/79/134268179.db2.gz SZNQHUMISDXMPS-AEJSXWLSSA-N 0 0 229.276 0.038 10 0 BCAERN CC(=O)OCCC1=CCC[C@H](O)[C@@H]1O ZINC000584623985 358291699 /nfs/dbraw/zinc/29/16/99/358291699.db2.gz KDEUHSBENVSGFU-VHSXEESVSA-N 0 0 200.234 0.382 10 0 BCAERN C[C@@H](CO)c1cnc(N)c(Br)n1 ZINC000584628814 358297800 /nfs/dbraw/zinc/29/78/00/358297800.db2.gz WNUZUXRSFNMHDW-BYPYZUCNSA-N 0 0 232.081 0.917 10 0 BCAERN NC(=O)c1ncc(F)c(Br)n1 ZINC000584629507 358298418 /nfs/dbraw/zinc/29/84/18/358298418.db2.gz WTSWHPQCPZOWBA-UHFFFAOYSA-N 0 0 220.001 0.477 10 0 BCAERN O=C1N[C@H](CO)C[C@H]1COCc1ccccc1 ZINC000584630223 358299817 /nfs/dbraw/zinc/29/98/17/358299817.db2.gz SPKZBCVKORSQTB-RYUDHWBXSA-N 0 0 235.283 0.700 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H]1CNC1=O ZINC000584630784 358301196 /nfs/dbraw/zinc/30/11/96/358301196.db2.gz IKBXVBJVHAFIIW-ZCFIWIBFSA-N 0 0 200.238 0.257 10 0 BCAERN CC(C)CNc1nnc(NCC(C)C)nn1 ZINC000584648089 358302697 /nfs/dbraw/zinc/30/26/97/358302697.db2.gz YVNONLBYARQJHA-UHFFFAOYSA-N 0 0 224.312 0.246 10 0 BCAERN O=C1NC(=O)[C@]2(CCc3ncccc32)N1 ZINC000584648367 358302918 /nfs/dbraw/zinc/30/29/18/358302918.db2.gz CXDMWWRCTIFJJV-SNVBAGLBSA-N 0 0 203.201 0.063 10 0 BCAERN N=C1NC(=O)C2(Cc3cc(F)c(F)cc3C2)O1 ZINC000584649078 358304087 /nfs/dbraw/zinc/30/40/87/358304087.db2.gz XYKMNDBBAYVNAY-UHFFFAOYSA-N 0 0 238.193 0.883 10 0 BCAERN COc1cccc2c1C[C@@]1(C2)OC(=N)NC1=O ZINC000584649054 358304166 /nfs/dbraw/zinc/30/41/66/358304166.db2.gz WTSVRGFJLBMOFT-GFCCVEGCSA-N 0 0 232.239 0.614 10 0 BCAERN CCS[C@@H]1NC2=C(CSC2)C(=O)N1 ZINC000584652331 358307580 /nfs/dbraw/zinc/30/75/80/358307580.db2.gz OWNCWOPOMZMGFW-MRVPVSSYSA-N 0 0 216.331 0.743 10 0 BCAERN C[NH2+][C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000584656755 358308397 /nfs/dbraw/zinc/30/83/97/358308397.db2.gz GHZMMZILCUWXOJ-SCZZXKLOSA-N 0 0 236.271 0.478 10 0 BCAERN Cn1cc(NNc2ccccc2)c(=O)[nH]c1=O ZINC000584656828 358308455 /nfs/dbraw/zinc/30/84/55/358308455.db2.gz AZWIERPOTCPWBQ-UHFFFAOYSA-N 0 0 232.243 0.925 10 0 BCAERN C[NH2+][C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)[O-] ZINC000584656757 358308475 /nfs/dbraw/zinc/30/84/75/358308475.db2.gz GHZMMZILCUWXOJ-WPRPVWTQSA-N 0 0 236.271 0.478 10 0 BCAERN Cn1c(=O)cc(NO)n(C2CCCCC2)c1=O ZINC000584657062 358308936 /nfs/dbraw/zinc/30/89/36/358308936.db2.gz ZFDGYFYBPZCYMC-UHFFFAOYSA-N 0 0 239.275 0.853 10 0 BCAERN COC(=O)C1(C(=O)OC)C[C@@H](OC)[C@H](OC)C1 ZINC000584658663 358310493 /nfs/dbraw/zinc/31/04/93/358310493.db2.gz FWGLGDQHEMJDFC-HTQZYQBOSA-N 0 0 246.259 0.143 10 0 BCAERN Cc1cccc(NC(=O)CN2C(=O)C=CC2=O)n1 ZINC000584658650 358310513 /nfs/dbraw/zinc/31/05/13/358310513.db2.gz DWKWERGFWCBWTN-UHFFFAOYSA-N 0 0 245.238 0.254 10 0 BCAERN C[C@@H](c1ccccn1)n1nnc2c[nH]nc2c1=O ZINC000584660477 358311925 /nfs/dbraw/zinc/31/19/25/358311925.db2.gz KLVAEVUADVBIFZ-ZETCQYMHSA-N 0 0 242.242 0.519 10 0 BCAERN O=C1O[C@@H]1[C@@H]1O[C@H](c2ccccc2)O[C@@H]1CO ZINC000584660820 358311970 /nfs/dbraw/zinc/31/19/70/358311970.db2.gz DXJUROMHHCMLTB-DNRKLUKYSA-N 0 0 236.223 0.387 10 0 BCAERN COC(=O)c1n[nH]c2ccc(CO)cc21 ZINC000584617958 358283529 /nfs/dbraw/zinc/28/35/29/358283529.db2.gz WLSJCJIVKAQMRE-UHFFFAOYSA-N 0 0 206.201 0.842 10 0 BCAERN COC(=O)[C@]1(O)Cc2ccc(C)cc2C1 ZINC000584618874 358285002 /nfs/dbraw/zinc/28/50/02/358285002.db2.gz XVQUISUMANVZQJ-LBPRGKRZSA-N 0 0 206.241 0.998 10 0 BCAERN CS(=O)(=O)N1CCC(n2cc(N)cn2)CC1 ZINC000584645170 358330196 /nfs/dbraw/zinc/33/01/96/358330196.db2.gz VQIJMIIADCZUFP-UHFFFAOYSA-N 0 0 244.320 0.062 10 0 BCAERN CCc1cc(C(=O)NCCO)c(=O)[nH]c1C ZINC000584633097 358316072 /nfs/dbraw/zinc/31/60/72/358316072.db2.gz WOGKLZCWEGSDTG-UHFFFAOYSA-N 0 0 224.260 0.380 10 0 BCAERN CCc1[nH]c(=O)c(C(=O)NCCO)cc1Cl ZINC000584633218 358317006 /nfs/dbraw/zinc/31/70/06/358317006.db2.gz ZEYVHXBQIHXDFG-UHFFFAOYSA-N 0 0 244.678 0.725 10 0 BCAERN c1ccc2nn(N3CCOCC3)nc2c1 ZINC000584633424 358317139 /nfs/dbraw/zinc/31/71/39/358317139.db2.gz DMUKECPCSHRDAL-UHFFFAOYSA-N 0 0 204.233 0.400 10 0 BCAERN O[C@@H](c1ccco1)[C@H]1CC[C@@H](O)[C@@H](O)C1 ZINC000584634613 358318859 /nfs/dbraw/zinc/31/88/59/358318859.db2.gz RTXRQPVFXNCBAF-QCBRBAQYSA-N 0 0 212.245 0.835 10 0 BCAERN O=C(n1cc(C2CC2)nn1)N1CCOCC1 ZINC000584635901 358319951 /nfs/dbraw/zinc/31/99/51/358319951.db2.gz NRJKOCLMWAIEKK-UHFFFAOYSA-N 0 0 222.248 0.456 10 0 BCAERN Cc1nn2c3ccccc3nc2n(N)c1=O ZINC000584635625 358320138 /nfs/dbraw/zinc/32/01/38/358320138.db2.gz BPLYLUIBPFSPNM-UHFFFAOYSA-N 0 0 215.216 0.066 10 0 BCAERN C[C@H]1CN(C(=O)c2cnc(N)cn2)CCS1 ZINC000228572962 358379115 /nfs/dbraw/zinc/37/91/15/358379115.db2.gz RQBUZVDWJXFILH-ZETCQYMHSA-N 0 0 238.316 0.636 10 0 BCAERN NC(=O)c1ccc(F)c(Cn2cncn2)c1 ZINC000104294414 181297188 /nfs/dbraw/zinc/29/71/88/181297188.db2.gz PBGFTWYJRQWSLH-UHFFFAOYSA-N 0 0 220.207 0.564 10 0 BCAERN Cc1cnn(CCNC(=O)c2cccc(=O)[nH]2)c1 ZINC000227881293 358365525 /nfs/dbraw/zinc/36/55/25/358365525.db2.gz FWIHNHFKCUCJOE-UHFFFAOYSA-N 0 0 246.270 0.310 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@H](C)[C@H]1C(=O)[O-] ZINC000300228103 358570148 /nfs/dbraw/zinc/57/01/48/358570148.db2.gz JOFIZXFKBWPLRI-XKNYDFJKSA-N 0 0 215.293 0.941 10 0 BCAERN CC(C)[C@@H](Nc1nncs1)C(N)=O ZINC000231052044 358578834 /nfs/dbraw/zinc/57/88/34/358578834.db2.gz KMTZCYDIVMBHDW-RXMQYKEDSA-N 0 0 200.267 0.460 10 0 BCAERN CC(C)[C@H](NC1=N[C@@H](C)CS1)C(N)=O ZINC000231055294 358579628 /nfs/dbraw/zinc/57/96/28/358579628.db2.gz VEKZAFCJZXYXJE-BQBZGAKWSA-N 0 0 215.322 0.577 10 0 BCAERN CC(C)[C@H](NC1=N[C@H](C)CS1)C(N)=O ZINC000231055298 358579666 /nfs/dbraw/zinc/57/96/66/358579666.db2.gz VEKZAFCJZXYXJE-RQJHMYQMSA-N 0 0 215.322 0.577 10 0 BCAERN CC(C)[C@H](NC1=NCCCS1)C(N)=O ZINC000231055365 358579707 /nfs/dbraw/zinc/57/97/07/358579707.db2.gz MXNAIKUVNDYDAZ-ZETCQYMHSA-N 0 0 215.322 0.579 10 0 BCAERN CCOC(=O)[C@H](N)C(=O)N[C@@H](C)C1CCCC1 ZINC000224126007 358530847 /nfs/dbraw/zinc/53/08/47/358530847.db2.gz FLIGESCFPNXCEZ-WCBMZHEXSA-N 0 0 242.319 0.572 10 0 BCAERN COC1CC([N@@H+]2CC[C@@H](C(=O)[O-])[C@H]2C)C1 ZINC000300212615 358538040 /nfs/dbraw/zinc/53/80/40/358538040.db2.gz CCIPFPICKIIQSR-SEZDTBSWSA-N 0 0 213.277 0.959 10 0 BCAERN OC[C@@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 ZINC000129626977 358590450 /nfs/dbraw/zinc/59/04/50/358590450.db2.gz DQOKCVIRFJUSIZ-JTQLQIEISA-N 0 0 247.298 0.756 10 0 BCAERN COCCOCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130836736 358649141 /nfs/dbraw/zinc/64/91/41/358649141.db2.gz VSSVNNJDNWZPFK-GHMZBOCLSA-N 0 0 245.319 0.675 10 0 BCAERN CC(C)c1c(Cl)[nH]c(=O)n(N(C)C)c1=O ZINC000160801023 358649188 /nfs/dbraw/zinc/64/91/88/358649188.db2.gz VQCQFFIOWYSFCS-UHFFFAOYSA-N 0 0 231.683 0.511 10 0 BCAERN COC(=O)CC[NH+]1[C@@H](C)COC[C@@H]1C ZINC000133196380 358746915 /nfs/dbraw/zinc/74/69/15/358746915.db2.gz HHEJXPXDMJWFGR-IUCAKERBSA-N 0 0 201.266 0.659 10 0 BCAERN NC(=S)c1cnn(-c2nccs2)c1 ZINC000306148906 358758377 /nfs/dbraw/zinc/75/83/77/358758377.db2.gz DARIMLIXCBAPPD-UHFFFAOYSA-N 0 0 210.287 0.963 10 0 BCAERN CCC[C@@H](C(=O)N1CCNC(=O)CC1)[NH+](C)C ZINC000133760172 358766771 /nfs/dbraw/zinc/76/67/71/358766771.db2.gz XNLPEQRNXONSDI-JTQLQIEISA-N 0 0 241.335 0.065 10 0 BCAERN NC(=O)CN1C(=O)C(=O)c2cccc(Cl)c21 ZINC000039288018 358708810 /nfs/dbraw/zinc/70/88/10/358708810.db2.gz LZMWVYOAPNSCQZ-UHFFFAOYSA-N 0 0 238.630 0.355 10 0 BCAERN O=C([C@@H]1CCCO1)N1CCC[C@@H]1CCCO ZINC000052758645 358792424 /nfs/dbraw/zinc/79/24/24/358792424.db2.gz ZJQUZOKMMFFBMA-MNOVXSKESA-N 0 0 227.304 0.929 10 0 BCAERN CCCn1ncnc1CN[C@@H]1CCO[C@H]1C ZINC000134545972 358795546 /nfs/dbraw/zinc/79/55/46/358795546.db2.gz QXIXEZOKDRAHNC-VHSXEESVSA-N 0 0 224.308 0.955 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)CNCC(F)(F)F ZINC000134554818 358795624 /nfs/dbraw/zinc/79/56/24/358795624.db2.gz DTXZCIKIMKGXNG-NKWVEPMBSA-N 0 0 240.225 0.432 10 0 BCAERN CSCCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000134721392 358802857 /nfs/dbraw/zinc/80/28/57/358802857.db2.gz YFHUZIDJAJBVEM-SNVBAGLBSA-N 0 0 246.376 0.576 10 0 BCAERN COCCOCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000223647087 491137961 /nfs/dbraw/zinc/13/79/61/491137961.db2.gz JKXZEEJEASNGPW-VHSXEESVSA-N 0 0 231.292 0.069 10 0 BCAERN Nc1nnc(-c2ncncc2Br)o1 ZINC000306161059 358966180 /nfs/dbraw/zinc/96/61/80/358966180.db2.gz GEVLDMRRTSWDDI-UHFFFAOYSA-N 0 0 242.036 0.871 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C1CCC1 ZINC000160855713 358969060 /nfs/dbraw/zinc/96/90/60/358969060.db2.gz FCDCERPCLUODNM-UHFFFAOYSA-N 0 0 200.625 0.915 10 0 BCAERN Cc1cc([C@@H](C)NS(C)(=O)=O)no1 ZINC000306154930 358941324 /nfs/dbraw/zinc/94/13/24/358941324.db2.gz BQTMCOFORPIVNI-ZCFIWIBFSA-N 0 0 204.251 0.593 10 0 BCAERN OC[C@]1(O)CCN(c2cccc(F)n2)C1 ZINC000306158205 358953786 /nfs/dbraw/zinc/95/37/86/358953786.db2.gz DQHLHTFSINVHDM-JTQLQIEISA-N 0 0 212.224 0.154 10 0 BCAERN Cc1nnc(N(C)C(=O)[C@@H](C)O)s1 ZINC000306177181 358986698 /nfs/dbraw/zinc/98/66/98/358986698.db2.gz OLCCNQZILUCOMR-SCSAIBSYSA-N 0 0 201.251 0.190 10 0 BCAERN Cc1nnc(N[C@@H]2COC[C@H]2O)s1 ZINC000306184980 359002562 /nfs/dbraw/zinc/00/25/62/359002562.db2.gz QOUMJJNZZCXLCM-PHDIDXHHSA-N 0 0 201.251 0.018 10 0 BCAERN CC1(C)CC[C@@H]1NC(=O)[C@@H]1CSCN1 ZINC000306189567 359006482 /nfs/dbraw/zinc/00/64/82/359006482.db2.gz DGIJKXMZGWXGAH-YUMQZZPRSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(C(F)(F)F)no1 ZINC000130291071 359013603 /nfs/dbraw/zinc/01/36/03/359013603.db2.gz HRJAPKMGCOQBMV-HRFVKAFMSA-N 0 0 211.143 0.469 10 0 BCAERN C[C@@H](O)[C@@H](N)c1nc(C(F)(F)F)no1 ZINC000130291780 359013623 /nfs/dbraw/zinc/01/36/23/359013623.db2.gz HRJAPKMGCOQBMV-PWNYCUMCSA-N 0 0 211.143 0.469 10 0 BCAERN Nc1ccc([S@](=O)CCO)cc1F ZINC000130296692 359080495 /nfs/dbraw/zinc/08/04/95/359080495.db2.gz QBRBLHLXGOJXKV-ZDUSSCGKSA-N 0 0 203.238 0.508 10 0 BCAERN O=C1OCC[C@@H]1N1CC[C@H](Oc2cccnc2)C1 ZINC000246980166 359180342 /nfs/dbraw/zinc/18/03/42/359180342.db2.gz YCBMFASLBAKSPG-RYUDHWBXSA-N 0 0 248.282 0.850 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2cccnc2)C1 ZINC000074773329 359128521 /nfs/dbraw/zinc/12/85/21/359128521.db2.gz SFMVMHUNPZGZNP-LLVKDONJSA-N 0 0 235.287 0.142 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000246654165 359154806 /nfs/dbraw/zinc/15/48/06/359154806.db2.gz ZOYFMXFTRATHQM-HRDYMLBCSA-N 0 0 220.276 0.365 10 0 BCAERN OC1(c2ccsn2)COCCOC1 ZINC000306212386 359307124 /nfs/dbraw/zinc/30/71/24/359307124.db2.gz VOBHTUATUUTZJR-UHFFFAOYSA-N 0 0 201.247 0.378 10 0 BCAERN C[C@H](C[NH2+]CCCN1CCOCC1)C(=O)[O-] ZINC000035758654 359312318 /nfs/dbraw/zinc/31/23/18/359312318.db2.gz XKAZAVYHDMXDPN-SNVBAGLBSA-N 0 0 230.308 0.019 10 0 BCAERN CCCCOCCN1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000404241699 359367749 /nfs/dbraw/zinc/36/77/49/359367749.db2.gz XOPGDPKKUWPLMU-OLZOCXBDSA-N 0 0 242.363 0.866 10 0 BCAERN C[C@H]1CN[C@H](C2CCC2)CS1(=O)=O ZINC000306218241 359335808 /nfs/dbraw/zinc/33/58/08/359335808.db2.gz FECYKLFDDKIOLJ-CBAPKCEASA-N 0 0 203.307 0.562 10 0 BCAERN COC(C)(C)C[C@]1(C)NC(=O)[C@@H](C)N1 ZINC000306221345 359347979 /nfs/dbraw/zinc/34/79/79/359347979.db2.gz JKXMCXGDBCHRDJ-XCBNKYQSSA-N 0 0 200.282 0.626 10 0 BCAERN COC[C@@H](C)Nc1ncc(F)c(N)n1 ZINC000306239728 359408624 /nfs/dbraw/zinc/40/86/24/359408624.db2.gz JWLGMDPUPKWRAY-RXMQYKEDSA-N 0 0 200.217 0.645 10 0 BCAERN C[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000306248186 359437418 /nfs/dbraw/zinc/43/74/18/359437418.db2.gz XECMRRSFEGJOJU-RQJHMYQMSA-N 0 0 215.278 0.487 10 0 BCAERN Nc1nnc(CN2CCC(F)(F)C2)s1 ZINC000306245738 359430715 /nfs/dbraw/zinc/43/07/15/359430715.db2.gz VADSXQCVEORCCF-UHFFFAOYSA-N 0 0 220.248 0.961 10 0 BCAERN CNC(=O)[C@@H](C)[NH2+][C@H]1CCOC1(C)C ZINC000306246190 359432684 /nfs/dbraw/zinc/43/26/84/359432684.db2.gz VMAFVOXLNQWLGH-SFYZADRCSA-N 0 0 200.282 0.278 10 0 BCAERN C[C@H](O)/C=C/c1c(Br)nnn1C ZINC000306233570 359390997 /nfs/dbraw/zinc/39/09/97/359390997.db2.gz DSATXXBARDKQJV-BHYDHMSTSA-N 0 0 232.081 0.972 10 0 BCAERN C[N@H+](CC(=O)[O-])[C@]1(C)CCC[C@]1(C)O ZINC000306250205 359448039 /nfs/dbraw/zinc/44/80/39/359448039.db2.gz YLASBRVLNUWJNB-ZJUUUORDSA-N 0 0 201.266 0.696 10 0 BCAERN CCCC(=O)N[C@H]1CCCN(C(=O)NC)C1 ZINC000171002443 359526951 /nfs/dbraw/zinc/52/69/51/359526951.db2.gz UGCUKVMWFGOQRD-VIFPVBQESA-N 0 0 227.308 0.707 10 0 BCAERN O=C(N[C@H]1CCCSC1)[C@@H]1CCO1 ZINC000306298557 359541486 /nfs/dbraw/zinc/54/14/86/359541486.db2.gz XUVWGSQTKHZZER-YUMQZZPRSA-N 0 0 201.291 0.787 10 0 BCAERN NS(=O)(=O)N1C[C@H]2CCCCC[C@H]21 ZINC000306298579 359541607 /nfs/dbraw/zinc/54/16/07/359541607.db2.gz XVHNXYSBPBUFPZ-HTQZYQBOSA-N 0 0 204.295 0.454 10 0 BCAERN CC1(C)COC[C@@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000306312429 359593327 /nfs/dbraw/zinc/59/33/27/359593327.db2.gz KKMJMEUEYNPOPB-IUCAKERBSA-N 0 0 213.277 0.818 10 0 BCAERN NS(=O)(=O)Cc1cncc(Cl)c1 ZINC000306306090 359588287 /nfs/dbraw/zinc/58/82/87/359588287.db2.gz PTWAQEIZPSGDJA-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN C[C@@H]1CCNC2(COCCOC2)S1 ZINC000306317717 359596501 /nfs/dbraw/zinc/59/65/01/359596501.db2.gz GVLOXEDRUCJFKS-MRVPVSSYSA-N 0 0 203.307 0.845 10 0 BCAERN CCc1nnc(CSC[C@@H](O)CO)s1 ZINC000612021243 359605079 /nfs/dbraw/zinc/60/50/79/359605079.db2.gz IPFKTUDNOYLXOL-LURJTMIESA-N 0 0 234.346 0.687 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N1CCC(F)(F)C1 ZINC000306330904 359632511 /nfs/dbraw/zinc/63/25/11/359632511.db2.gz FASHNPXTNBTLQN-YFKPBYRVSA-N 0 0 222.260 0.776 10 0 BCAERN O[C@H]1COC[C@H]1Nc1ccc(Cl)nn1 ZINC000306339455 359643482 /nfs/dbraw/zinc/64/34/82/359643482.db2.gz KDODXIPGVCHIKX-RITPCOANSA-N 0 0 215.640 0.302 10 0 BCAERN CNC(=S)N1CC[S@](=O)CC[C@@H]1C ZINC000306361618 359695403 /nfs/dbraw/zinc/69/54/03/359695403.db2.gz PUYMPULZUKBSCM-WPPNPWJKSA-N 0 0 220.363 0.334 10 0 BCAERN C[C@@H]1[C@@](O)(CC2CC2)CCS1(=O)=O ZINC000306414880 359820793 /nfs/dbraw/zinc/82/07/93/359820793.db2.gz XXXJYTQASYMROR-APPZFPTMSA-N 0 0 204.291 0.725 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](C)[C@H](O)C2)O1 ZINC000351863610 366544031 /nfs/dbraw/zinc/54/40/31/366544031.db2.gz QRVWJIYNOQKRNI-SGIHWFKDSA-N 0 0 213.277 0.393 10 0 BCAERN COCCCCNC(=O)[C@@]1(OC)CCOC1 ZINC000352299009 366554721 /nfs/dbraw/zinc/55/47/21/366554721.db2.gz GUZPHRSOROSSOC-LLVKDONJSA-N 0 0 231.292 0.335 10 0 BCAERN CCCCNC(=O)[C@@]1(OC)CCOC1 ZINC000352229758 366552194 /nfs/dbraw/zinc/55/21/94/366552194.db2.gz UXPIWIIKJWZIEM-SNVBAGLBSA-N 0 0 201.266 0.708 10 0 BCAERN CC[NH2+][C@@H]1CCN([C@H]2CCSC2)C1=O ZINC000231355273 359905005 /nfs/dbraw/zinc/90/50/05/359905005.db2.gz UXBGJJAXNJHUNN-DTWKUNHWSA-N 0 0 214.334 0.702 10 0 BCAERN CCOC(=O)[C@@H](N)[C@@H](O)c1ccc(F)nc1 ZINC000536960517 360013935 /nfs/dbraw/zinc/01/39/35/360013935.db2.gz QDSNHYBFRVEMJU-IUCAKERBSA-N 0 0 228.223 0.145 10 0 BCAERN COc1cncnc1N1CCC(=O)CC1 ZINC000306474001 360097298 /nfs/dbraw/zinc/09/72/98/360097298.db2.gz VFHJRQRKOUVFLH-UHFFFAOYSA-N 0 0 207.233 0.655 10 0 BCAERN CC1(O)CN(C(=O)c2cnc(Cl)nc2)C1 ZINC000306460802 360069223 /nfs/dbraw/zinc/06/92/23/360069223.db2.gz FUDBXZBJEIGRIB-UHFFFAOYSA-N 0 0 227.651 0.337 10 0 BCAERN CCn1ncnc1C(=O)C1CCOCC1 ZINC000306464110 360075995 /nfs/dbraw/zinc/07/59/95/360075995.db2.gz IVBZMYRSZNXFFT-UHFFFAOYSA-N 0 0 209.249 0.907 10 0 BCAERN C[C@@H]1C[C@H]1[C@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000306465552 360079111 /nfs/dbraw/zinc/07/91/11/360079111.db2.gz FERRGMVONIFGMR-FNCVBFRFSA-N 0 0 203.307 0.418 10 0 BCAERN CC[C@@H](CSC)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000091148649 360105944 /nfs/dbraw/zinc/10/59/44/360105944.db2.gz KUCWFYZYDDQOPE-BDAKNGLRSA-N 0 0 244.360 0.723 10 0 BCAERN CCc1nn(C)cc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000091155046 360106987 /nfs/dbraw/zinc/10/69/87/360106987.db2.gz LSDMIZAMWRWMSV-ZETCQYMHSA-N 0 0 236.275 0.057 10 0 BCAERN CNC(=S)NN=c1[nH]c(C)cs1 ZINC000306475447 360115788 /nfs/dbraw/zinc/11/57/88/360115788.db2.gz HOOCZTRPCDQEAV-UHFFFAOYSA-N 0 0 202.308 0.872 10 0 BCAERN CCCCCCC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091779194 360129333 /nfs/dbraw/zinc/12/93/33/360129333.db2.gz BEPOSLGPGYOXGK-SNVBAGLBSA-N 0 0 242.319 0.670 10 0 BCAERN CC(C)CCN1CCOC[C@@H]1C(N)=O ZINC000092228946 360156466 /nfs/dbraw/zinc/15/64/66/360156466.db2.gz NEQKDEHVYZNDEW-SECBINFHSA-N 0 0 200.282 0.219 10 0 BCAERN CC[C@@H](C(N)=O)N(C)C[C@@H]1CCC[N@@H+]1CC ZINC000092665706 360187860 /nfs/dbraw/zinc/18/78/60/360187860.db2.gz OMDCATVHDHKBGD-QWRGUYRKSA-N 0 0 227.352 0.666 10 0 BCAERN O=C(C(F)F)N1CCC[S@@](=O)CC1 ZINC000306492329 360205485 /nfs/dbraw/zinc/20/54/85/360205485.db2.gz XDPXWKQQDCUGMM-CYBMUJFWSA-N 0 0 211.233 0.233 10 0 BCAERN Brc1cncnc1O[C@H]1CNOC1 ZINC000306490704 360206443 /nfs/dbraw/zinc/20/64/43/360206443.db2.gz NEVKLVBERNIKQI-YFKPBYRVSA-N 0 0 246.064 0.521 10 0 BCAERN Cc1ccnc(N(C)S(N)(=O)=O)c1 ZINC000306496728 360224128 /nfs/dbraw/zinc/22/41/28/360224128.db2.gz FGVXHEUYRVWIDI-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN NC1N=NC(=S)N1[C@@H]1CCSC1 ZINC000231419441 360274387 /nfs/dbraw/zinc/27/43/87/360274387.db2.gz XEJNYCIELHWTBR-SCSAIBSYSA-N 0 0 202.308 0.827 10 0 BCAERN CN(CC(C)(CO)CO)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000613035201 360286978 /nfs/dbraw/zinc/28/69/78/360286978.db2.gz LTFVZRYADOKOEU-JGPRNRPPSA-N 0 0 241.331 0.482 10 0 BCAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@@H]2CCCC[C@H]21 ZINC000306519860 360344711 /nfs/dbraw/zinc/34/47/11/360344711.db2.gz JLSCDRQYRSERNY-IVZWLZJFSA-N 0 0 213.277 0.696 10 0 BCAERN O=C([O-])[C@H](O)C[N@@H+]1CC[C@H]2CCCC[C@@H]21 ZINC000306519861 360345214 /nfs/dbraw/zinc/34/52/14/360345214.db2.gz JLSCDRQYRSERNY-KXUCPTDWSA-N 0 0 213.277 0.696 10 0 BCAERN CC1(C)CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000096513947 360350297 /nfs/dbraw/zinc/35/02/97/360350297.db2.gz MVDFUBUJMQTCKT-SECBINFHSA-N 0 0 224.304 0.771 10 0 BCAERN O=S(=O)(c1cn[nH]c1)N1CCSC1 ZINC000306509431 360324902 /nfs/dbraw/zinc/32/49/02/360324902.db2.gz JHIAODBIFFOWTP-UHFFFAOYSA-N 0 0 219.291 0.105 10 0 BCAERN COc1cc([C@H](N)c2nc[nH]n2)sn1 ZINC000306531274 360393773 /nfs/dbraw/zinc/39/37/73/360393773.db2.gz FLNADHDKDFZMAM-LURJTMIESA-N 0 0 211.250 0.318 10 0 BCAERN Cc1ccncc1NC1CS(=O)(=O)C1 ZINC000306536739 360397026 /nfs/dbraw/zinc/39/70/26/360397026.db2.gz HQIPCERJZORFEB-UHFFFAOYSA-N 0 0 212.274 0.599 10 0 BCAERN O[C@@H](Cc1csnn1)[C@H]1CCCO1 ZINC000306534635 360397362 /nfs/dbraw/zinc/39/73/62/360397362.db2.gz OFQUEDWYEBITJZ-JGVFFNPUSA-N 0 0 200.263 0.621 10 0 BCAERN NC(=O)CN1CCC(Cl)=C(Cl)C1 ZINC000306536879 360399040 /nfs/dbraw/zinc/39/90/40/360399040.db2.gz HXMTZNGQUQOYBM-UHFFFAOYSA-N 0 0 209.076 0.867 10 0 BCAERN O=C([O-])[C@]1([NH+]2CCNCC2)CC[C@H]2C[C@H]21 ZINC000306522197 360358561 /nfs/dbraw/zinc/35/85/61/360358561.db2.gz PDBACZTVBAGPHQ-NGZCFLSTSA-N 0 0 210.277 0.145 10 0 BCAERN C[C@H](N/C=C/C(=O)[O-])C1CC[NH+](C)CC1 ZINC000306562314 360440698 /nfs/dbraw/zinc/44/06/98/360440698.db2.gz CIMLNKFLARSKEL-SWTNXBIASA-N 0 0 212.293 0.905 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CCCO1 ZINC000614138822 363731449 /nfs/dbraw/zinc/73/14/49/363731449.db2.gz CLYZSHWXCDZEPA-OPRDCNLKSA-N 0 0 213.277 0.585 10 0 BCAERN NC(=S)c1cnn([C@H]2CCCOC2)c1 ZINC000306564314 360442768 /nfs/dbraw/zinc/44/27/68/360442768.db2.gz QGAUXGJOCGTHAG-QMMMGPOBSA-N 0 0 211.290 0.869 10 0 BCAERN Nc1nccnc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000614141851 363732201 /nfs/dbraw/zinc/73/22/01/363732201.db2.gz CNHFLPWNSNWAHN-JGVFFNPUSA-N 0 0 236.275 0.092 10 0 BCAERN Cc1ccccc1N[C@](C)(CO)C(N)=O ZINC000306567117 360447573 /nfs/dbraw/zinc/44/75/73/360447573.db2.gz ZIAACVFECICJAW-LLVKDONJSA-N 0 0 208.261 0.643 10 0 BCAERN NC(=S)C=C(O)N=S1(=O)CCCC1 ZINC000306537405 360403577 /nfs/dbraw/zinc/40/35/77/360403577.db2.gz INMKABLVJFKKQC-UHFFFAOYSA-N 0 0 220.319 0.451 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCC[C@H](O)C2)cn1 ZINC000614144515 363733716 /nfs/dbraw/zinc/73/37/16/363733716.db2.gz PSGUXLOOVXEISM-UWVGGRQHSA-N 0 0 223.276 0.453 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)cn1 ZINC000614144517 363733739 /nfs/dbraw/zinc/73/37/39/363733739.db2.gz PSGUXLOOVXEISM-VHSXEESVSA-N 0 0 223.276 0.453 10 0 BCAERN O[C@@H]1COC[C@H]1SC[C@H]1CCCO1 ZINC000306542213 360412796 /nfs/dbraw/zinc/41/27/96/360412796.db2.gz UPATWXISSDWGNP-IWSPIJDZSA-N 0 0 204.291 0.658 10 0 BCAERN Cc1ncsc1CN[C@@H]1CCOC1=O ZINC000306544092 360413556 /nfs/dbraw/zinc/41/35/56/360413556.db2.gz UGCOTUXAVLGIJH-SSDOTTSWSA-N 0 0 212.274 0.857 10 0 BCAERN COc1cc([C@@H](O)c2ncc[nH]2)sn1 ZINC000306546984 360417487 /nfs/dbraw/zinc/41/74/87/360417487.db2.gz WWCYHXKQVZNAME-SSDOTTSWSA-N 0 0 211.246 0.957 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@H]1CSCN1 ZINC000069762061 360423273 /nfs/dbraw/zinc/42/32/73/360423273.db2.gz RBBSYXONZLKKGY-JGVFFNPUSA-N 0 0 232.374 0.613 10 0 BCAERN Cc1nnc([C@@]2(O)CSC[C@@H]2C)n1C ZINC000306550894 360424664 /nfs/dbraw/zinc/42/46/64/360424664.db2.gz CQVVUAYEXXIRBZ-IMTBSYHQSA-N 0 0 213.306 0.694 10 0 BCAERN CC[C@H](CO)Nc1nnc(Cl)c(N)n1 ZINC000306554780 360427964 /nfs/dbraw/zinc/42/79/64/360427964.db2.gz LOOSSYAWFCBGSX-SCSAIBSYSA-N 0 0 217.660 0.290 10 0 BCAERN C[C@@H]1[C@@](O)(C(F)F)CCS1(=O)=O ZINC000306556942 360428919 /nfs/dbraw/zinc/42/89/19/360428919.db2.gz IVCXSNDAMZDWQE-INEUFUBQSA-N 0 0 200.206 0.190 10 0 BCAERN O=C([N-][C@@H]1CC[C@H]2C[NH2+]C[C@@H]21)C(F)(F)F ZINC000306555694 360430078 /nfs/dbraw/zinc/43/00/78/360430078.db2.gz CCTVTQAWAVQOAI-LYFYHCNISA-N 0 0 222.210 0.663 10 0 BCAERN Cc1ccnc(S[C@H]2COC[C@@H]2O)n1 ZINC000306558277 360431973 /nfs/dbraw/zinc/43/19/73/360431973.db2.gz PBGICEUJAHDTGJ-YUMQZZPRSA-N 0 0 212.274 0.637 10 0 BCAERN C[C@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])CCS1 ZINC000306558145 360432847 /nfs/dbraw/zinc/43/28/47/360432847.db2.gz JYEYTZUXOZPXGI-JGVFFNPUSA-N 0 0 218.322 0.226 10 0 BCAERN O=C1CSC(N2CCC[C@H](O)C2)=N1 ZINC000306560273 360435222 /nfs/dbraw/zinc/43/52/22/360435222.db2.gz RHKSKLFAUSMYAA-LURJTMIESA-N 0 0 200.263 0.073 10 0 BCAERN OC1CN(c2ncc3sccc3n2)C1 ZINC000306585290 360485212 /nfs/dbraw/zinc/48/52/12/360485212.db2.gz QTDGJFJQXJKTIB-UHFFFAOYSA-N 0 0 207.258 0.872 10 0 BCAERN O[C@@H]1CON(c2ccncc2Br)C1 ZINC000306578455 360467875 /nfs/dbraw/zinc/46/78/75/360467875.db2.gz WASIARFWVBYVML-LURJTMIESA-N 0 0 245.076 0.957 10 0 BCAERN O=C(Nc1cccnn1)[C@H]1CSCN1 ZINC000161098486 360524262 /nfs/dbraw/zinc/52/42/62/360524262.db2.gz KRCUKSWOYQWVLN-ZCFIWIBFSA-N 0 0 210.262 0.078 10 0 BCAERN Cc1nsc(NCc2c[nH]c(=O)[nH]2)n1 ZINC000306601917 360529999 /nfs/dbraw/zinc/52/99/99/360529999.db2.gz UXGYHXUHQYCYMK-UHFFFAOYSA-N 0 0 211.250 0.475 10 0 BCAERN O[C@@H]1COC[C@@H]1SC1CCOCC1 ZINC000306602392 360531222 /nfs/dbraw/zinc/53/12/22/360531222.db2.gz LIICNRUTLPWHSM-BDAKNGLRSA-N 0 0 204.291 0.658 10 0 BCAERN Cn1cnc([C@H](O)Cc2csnn2)c1 ZINC000306603526 360531807 /nfs/dbraw/zinc/53/18/07/360531807.db2.gz XSCLLCBCHXEMBZ-MRVPVSSYSA-N 0 0 210.262 0.548 10 0 BCAERN NC(=O)CSCC(=O)c1ccc(O)cc1 ZINC000300836712 360532388 /nfs/dbraw/zinc/53/23/88/360532388.db2.gz PWEBDJPBEUJWBQ-UHFFFAOYSA-N 0 0 225.269 0.793 10 0 BCAERN CC[C@H](C)Nc1cnc(N)cc1C(N)=O ZINC000300798418 360504295 /nfs/dbraw/zinc/50/42/95/360504295.db2.gz VVZNAJPNUSBVOK-LURJTMIESA-N 0 0 208.265 0.973 10 0 BCAERN C[C@@H]1CSC[C@H]1Nc1nnc(CN)o1 ZINC000306595780 360517057 /nfs/dbraw/zinc/51/70/57/360517057.db2.gz YFQYYYZZCJOFTQ-PHDIDXHHSA-N 0 0 214.294 0.692 10 0 BCAERN CC(C)n1nccc1C(=O)c1cn[nH]n1 ZINC000300812086 360517076 /nfs/dbraw/zinc/51/70/76/360517076.db2.gz YLJLHLWBGAWDKB-UHFFFAOYSA-N 0 0 205.221 0.813 10 0 BCAERN NC(=O)c1ccc2nc(CO)sc2c1 ZINC000075844621 181302297 /nfs/dbraw/zinc/30/22/97/181302297.db2.gz UGFYCTOHNYVGOJ-UHFFFAOYSA-N 0 0 208.242 0.888 10 0 BCAERN Nc1nc(N)nc(CN2C[C@H]3CCC[C@H]32)n1 ZINC000309545374 491150983 /nfs/dbraw/zinc/15/09/83/491150983.db2.gz HVPDSDSZNLNCCL-RNFRBKRXSA-N 0 0 220.280 0.020 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1COCCC1=O ZINC000628886916 360727506 /nfs/dbraw/zinc/72/75/06/360727506.db2.gz NAOCCTFSOVMMTQ-UTLUCORTSA-N 0 0 225.288 0.897 10 0 BCAERN CCC(F)(F)CNC(=O)[C@@]1(OC)CCOC1 ZINC000628841699 360698419 /nfs/dbraw/zinc/69/84/19/360698419.db2.gz VAIAHNWUQRILKY-SECBINFHSA-N 0 0 237.246 0.953 10 0 BCAERN NC(=O)c1ccccc1OCC(N)=S ZINC000019438874 181306723 /nfs/dbraw/zinc/30/67/23/181306723.db2.gz IJXMVCRQUUUAPO-UHFFFAOYSA-N 0 0 210.258 0.450 10 0 BCAERN NC(=O)c1cccnc1NCCCn1ccnc1 ZINC000020368558 181307117 /nfs/dbraw/zinc/30/71/17/181307117.db2.gz VQKHGKKNVSZRBP-UHFFFAOYSA-N 0 0 245.286 0.879 10 0 BCAERN NC(=O)c1cccnc1NC[C@@H]1COCCO1 ZINC000038062158 181307784 /nfs/dbraw/zinc/30/77/84/181307784.db2.gz NQCMSJYXSJUCBM-MRVPVSSYSA-N 0 0 237.259 0.008 10 0 BCAERN NC(=O)c1cncc(-c2ccnnc2)c1 ZINC000091366309 181308135 /nfs/dbraw/zinc/30/81/35/181308135.db2.gz JULSOIAHWUKJOW-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN CC(=O)Oc1cccc2c1C[C@@H](O)[C@H](O)C2 ZINC000071625231 200661124 /nfs/dbraw/zinc/66/11/24/200661124.db2.gz KJHALSUYGSKPQA-GHMZBOCLSA-N 0 0 222.240 0.432 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](CO)C[C@H]1CO ZINC000079061905 200663204 /nfs/dbraw/zinc/66/32/04/200663204.db2.gz WJEVPMAGBRSSAM-IUCAKERBSA-N 0 0 231.292 0.597 10 0 BCAERN NC(=O)c1cncc(NCC[C@H]2CCCO2)n1 ZINC000301586669 181309619 /nfs/dbraw/zinc/30/96/19/181309619.db2.gz PCNULSMQKLPLAV-MRVPVSSYSA-N 0 0 236.275 0.557 10 0 BCAERN C[C@H]1CC(N)=[NH+]N1c1nc(C(=O)[O-])cs1 ZINC000045809400 200655687 /nfs/dbraw/zinc/65/56/87/200655687.db2.gz IAJOOCPZZUVGHU-BYPYZUCNSA-N 0 0 226.261 0.712 10 0 BCAERN NC(=O)c1ncc(OC2CC2)cc1C=O ZINC000095722506 181312658 /nfs/dbraw/zinc/31/26/58/181312658.db2.gz IEEYGRHHIUUPNE-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN NC(=O)c1csc([C@@H]2CC[C@H](CO)O2)n1 ZINC000001620252 181312818 /nfs/dbraw/zinc/31/28/18/181312818.db2.gz BOSXZRVOIJIWQV-VDTYLAMSSA-N 0 0 228.273 0.454 10 0 BCAERN NC(=O)c1[nH]c(=O)ccc1Br ZINC000098179777 181313118 /nfs/dbraw/zinc/31/31/18/181313118.db2.gz PXQYYGWOQRRHQW-UHFFFAOYSA-N 0 0 217.022 0.649 10 0 BCAERN NC(=S)CCN(C(=O)[C@H]1CCCO1)C1CC1 ZINC000041625710 181315141 /nfs/dbraw/zinc/31/51/41/181315141.db2.gz SCNAYBJZLFIBKK-SECBINFHSA-N 0 0 242.344 0.833 10 0 BCAERN NC(=S)CN1C(=O)NC2(CCCCC2)C1=O ZINC000019475451 181316772 /nfs/dbraw/zinc/31/67/72/181316772.db2.gz ORVGYIFDDCPJBX-UHFFFAOYSA-N 0 0 241.316 0.527 10 0 BCAERN COc1cc(F)c(F)cc1S(N)(=O)=O ZINC000238348468 360909980 /nfs/dbraw/zinc/90/99/80/360909980.db2.gz JWQGOWRFGHBRQW-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN NC(=S)Cn1c(=O)cnc2ccccc21 ZINC000019503794 181317523 /nfs/dbraw/zinc/31/75/23/181317523.db2.gz NVKLQKFDQMFGIU-UHFFFAOYSA-N 0 0 219.269 0.683 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCSC1 ZINC000629234261 360964202 /nfs/dbraw/zinc/96/42/02/360964202.db2.gz KGZNTBJSVYFSMP-HLTSFMKQSA-N 0 0 231.317 0.006 10 0 BCAERN Cc1cscc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629234901 360964569 /nfs/dbraw/zinc/96/45/69/360964569.db2.gz MTFRNQQRSYDXSE-ZJUUUORDSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)C1CC=CC1 ZINC000629239482 360967356 /nfs/dbraw/zinc/96/73/56/360967356.db2.gz XNZGRDKFVKFIHG-UWVGGRQHSA-N 0 0 211.261 0.219 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccc(F)cn1 ZINC000629239298 360967636 /nfs/dbraw/zinc/96/76/36/360967636.db2.gz UREVFYHSAITWJL-SCZZXKLOSA-N 0 0 240.234 0.100 10 0 BCAERN CC(F)(F)CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629241866 360969285 /nfs/dbraw/zinc/96/92/85/360969285.db2.gz ZVFGCIHQKMNRPZ-NKWVEPMBSA-N 0 0 223.219 0.298 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CCC[C@@H]2C[C@@H]21 ZINC000629242652 360969333 /nfs/dbraw/zinc/96/93/33/360969333.db2.gz XDEZUULYPMCDKI-ZIQFBCGOSA-N 0 0 239.315 0.689 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2O)ccn1 ZINC000629243402 360970139 /nfs/dbraw/zinc/97/01/39/360970139.db2.gz PVGUONOZQISXKC-MNOVXSKESA-N 0 0 236.271 0.270 10 0 BCAERN COCC1(CC(=O)N[C@@H]2CCOC[C@@H]2O)CC1 ZINC000629247182 360970979 /nfs/dbraw/zinc/97/09/79/360970979.db2.gz TXJBOYSPQNFGGF-ZJUUUORDSA-N 0 0 243.303 0.069 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629247306 360971066 /nfs/dbraw/zinc/97/10/66/360971066.db2.gz XIBOUHNZDJDHPB-VGMNWLOBSA-N 0 0 213.277 0.299 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629247304 360971079 /nfs/dbraw/zinc/97/10/79/360971079.db2.gz XIBOUHNZDJDHPB-HRDYMLBCSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CCCCC1 ZINC000629216472 360953618 /nfs/dbraw/zinc/95/36/18/360953618.db2.gz GPLZCGUBVAZDFA-WDEREUQCSA-N 0 0 227.304 0.833 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccccc1 ZINC000629216324 360953628 /nfs/dbraw/zinc/95/36/28/360953628.db2.gz DDKYRFWWHMUQCE-WDEREUQCSA-N 0 0 221.256 0.566 10 0 BCAERN O=C(CCc1ccccc1)N[C@@H]1CCOC[C@@H]1O ZINC000629216484 360953652 /nfs/dbraw/zinc/95/36/52/360953652.db2.gz HAWPPLCJHBLNMG-OLZOCXBDSA-N 0 0 249.310 0.885 10 0 BCAERN Cc1ccccc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629218546 360954466 /nfs/dbraw/zinc/95/44/66/360954466.db2.gz PMBPWLNHRVYRAO-NEPJUHHUSA-N 0 0 235.283 0.875 10 0 BCAERN Cc1ccsc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629218227 360954590 /nfs/dbraw/zinc/95/45/90/360954590.db2.gz KJBSDEWEXRPLRE-IUCAKERBSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cccc(O)c1 ZINC000629217038 360954674 /nfs/dbraw/zinc/95/46/74/360954674.db2.gz UGOLPNSHGNNEGT-WDEREUQCSA-N 0 0 237.255 0.272 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)o1 ZINC000629219533 360955609 /nfs/dbraw/zinc/95/56/09/360955609.db2.gz GFPFWLZNNPFCLV-IUCAKERBSA-N 0 0 225.244 0.468 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629222568 360956408 /nfs/dbraw/zinc/95/64/08/360956408.db2.gz FUSGYJGLKIXCIN-YIZRAAEISA-N 0 0 201.266 0.299 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@@H]2O)cc1 ZINC000629218830 360956414 /nfs/dbraw/zinc/95/64/14/360956414.db2.gz VHVVQIMBUCHJGG-RYUDHWBXSA-N 0 0 235.283 0.875 10 0 BCAERN O=C(Cc1ccsc1)N[C@@H]1CCOC[C@@H]1O ZINC000629218660 360956438 /nfs/dbraw/zinc/95/64/38/360956438.db2.gz RSCVICPMQBFPPE-ZJUUUORDSA-N 0 0 241.312 0.557 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N[C@H]1CCOC[C@H]1O ZINC000629222874 360956757 /nfs/dbraw/zinc/95/67/57/360956757.db2.gz CBVQPPMEBIGGKP-OUAUKWLOSA-N 0 0 225.288 0.609 10 0 BCAERN CC(F)(F)CCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629223753 360957469 /nfs/dbraw/zinc/95/74/69/360957469.db2.gz DELIGQZIQXBERN-JGVFFNPUSA-N 0 0 237.246 0.688 10 0 BCAERN Cc1ncsc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629224549 360957550 /nfs/dbraw/zinc/95/75/50/360957550.db2.gz GITCJFWDYFZESJ-SFYZADRCSA-N 0 0 242.300 0.331 10 0 BCAERN CCC(CC)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629225883 360958102 /nfs/dbraw/zinc/95/81/02/360958102.db2.gz SFTGOZIBCISVSF-UWVGGRQHSA-N 0 0 215.293 0.689 10 0 BCAERN CCOCCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629226204 360958259 /nfs/dbraw/zinc/95/82/59/360958259.db2.gz LFTKDGIWXYVRBU-VHSXEESVSA-N 0 0 231.292 0.069 10 0 BCAERN Cc1occc1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629225779 360958480 /nfs/dbraw/zinc/95/84/80/360958480.db2.gz PBWPRHYZUGUCND-ZJUUUORDSA-N 0 0 225.244 0.468 10 0 BCAERN CC(C)(C)CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629222196 360959246 /nfs/dbraw/zinc/95/92/46/360959246.db2.gz ADQOXIYSIMYSKE-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN CC(C)(C)CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629222195 360959516 /nfs/dbraw/zinc/95/95/16/360959516.db2.gz ADQOXIYSIMYSKE-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccc(Cl)o1 ZINC000629228709 360959962 /nfs/dbraw/zinc/95/99/62/360959962.db2.gz RPODECMKTHBGHE-RQJHMYQMSA-N 0 0 245.662 0.813 10 0 BCAERN CC(C)[C@H](C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629233292 360961062 /nfs/dbraw/zinc/96/10/62/360961062.db2.gz SSFPZANSBOLUSL-AEJSXWLSSA-N 0 0 215.293 0.545 10 0 BCAERN NC(=S)c1ccccc1CN1C(=O)CCC1=O ZINC000019802387 181321693 /nfs/dbraw/zinc/32/16/93/181321693.db2.gz UEJBXMXRQKJRTE-UHFFFAOYSA-N 0 0 248.307 0.970 10 0 BCAERN NC(=S)c1ccc(N2CCNC(=O)C2)cc1 ZINC000019866993 181321007 /nfs/dbraw/zinc/32/10/07/181321007.db2.gz XKEXZZIDBTWJGE-UHFFFAOYSA-N 0 0 235.312 0.257 10 0 BCAERN NC(=S)c1cccnc1-n1cccn1 ZINC000019436591 181321988 /nfs/dbraw/zinc/32/19/88/181321988.db2.gz KILRXMPRMVYGJJ-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1nccn1-c1ccccn1 ZINC000075851868 181322511 /nfs/dbraw/zinc/32/25/11/181322511.db2.gz VWBPNQCKJDBPJW-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1nccnc1NC[C@H]1CCCO1 ZINC000054396997 181322607 /nfs/dbraw/zinc/32/26/07/181322607.db2.gz WPYQAJZITQPMCG-SSDOTTSWSA-N 0 0 238.316 0.702 10 0 BCAERN CCc1nc(CCNc2nnc(C)o2)no1 ZINC000288125413 361070329 /nfs/dbraw/zinc/07/03/29/361070329.db2.gz YDBNAAZDTOIQBT-UHFFFAOYSA-N 0 0 223.236 0.978 10 0 BCAERN NC(=S)c1nccnc1NC[C@H]1CCOC1 ZINC000061147272 181323069 /nfs/dbraw/zinc/32/30/69/181323069.db2.gz NVHNEJAIQWXJJL-SSDOTTSWSA-N 0 0 238.316 0.559 10 0 BCAERN NC(=O)N1CCC[C@@H]1c1cccnc1N ZINC000238576717 361157704 /nfs/dbraw/zinc/15/77/04/361157704.db2.gz CFEXEFWQORTZGA-MRVPVSSYSA-N 0 0 206.249 0.879 10 0 BCAERN CC(C)[C@@H]1OCCC[C@@H]1C(=O)NCCO ZINC000424521534 200931563 /nfs/dbraw/zinc/93/15/63/200931563.db2.gz FDEFMBGENJHABL-UWVGGRQHSA-N 0 0 215.293 0.546 10 0 BCAERN Nc1ncc(Cl)cc1[C@@]1(O)CCOC1 ZINC000069943309 361172950 /nfs/dbraw/zinc/17/29/50/361172950.db2.gz CQVBFWRKXXCTQQ-SECBINFHSA-N 0 0 214.652 0.925 10 0 BCAERN OC[C@]1(Nc2cc(F)ncn2)CCOC1 ZINC000306615400 361165584 /nfs/dbraw/zinc/16/55/84/361165584.db2.gz NOGFPMWMNFAZOW-SECBINFHSA-N 0 0 213.212 0.179 10 0 BCAERN C[C@@H]1C[C@H](O)C[N@@H+]1C[C@H]1COCCC1=O ZINC000306625937 361291274 /nfs/dbraw/zinc/29/12/74/361291274.db2.gz HKKJIPUGNJATHQ-UTLUCORTSA-N 0 0 213.277 0.047 10 0 BCAERN COc1ccnc(NC[C@@H](C)[S@@](C)=O)n1 ZINC000159872174 361292872 /nfs/dbraw/zinc/29/28/72/361292872.db2.gz JHUJCSDFPRXSCS-MLXNANBUSA-N 0 0 229.305 0.664 10 0 BCAERN O=C([C@H]1CCCS1)[C@@H]1COCCO1 ZINC000069985005 361318718 /nfs/dbraw/zinc/31/87/18/361318718.db2.gz PBRXWBKOEIKJOA-JGVFFNPUSA-N 0 0 202.275 0.867 10 0 BCAERN CC1CC(C(=O)NC[C@]2(O)CCO[C@H]2C)C1 ZINC000579193416 366731426 /nfs/dbraw/zinc/73/14/26/366731426.db2.gz LLFYFNDWVFGILH-RVOVVPELSA-N 0 0 227.304 0.689 10 0 BCAERN NC(=O)NC(=O)CC[C@@H]1CCCCO1 ZINC000070045008 361385303 /nfs/dbraw/zinc/38/53/03/361385303.db2.gz WLSSZKHFUCACKA-ZETCQYMHSA-N 0 0 200.238 0.531 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)Cc1ccn(C)n1 ZINC000181529292 366820656 /nfs/dbraw/zinc/82/06/56/366820656.db2.gz PLDFWEXQUYVSQK-AOOOYVTPSA-N 0 0 237.303 0.598 10 0 BCAERN Cn1ccc(=O)n(CC(F)(F)F)c1=O ZINC000070162664 361473176 /nfs/dbraw/zinc/47/31/76/361473176.db2.gz UFABSCQKGUUAKZ-UHFFFAOYSA-N 0 0 208.139 0.109 10 0 BCAERN CCC(O)(CC)CN(C)C(=O)[C@@H](C)NC(N)=O ZINC000629641151 361527538 /nfs/dbraw/zinc/52/75/38/361527538.db2.gz RQOXXNROKVDRDL-MRVPVSSYSA-N 0 0 245.323 0.053 10 0 BCAERN CO[C@@H]1CCC[C@@H]([NH+]2CC(C(=O)[O-])C2)C1 ZINC000070569819 361564760 /nfs/dbraw/zinc/56/47/60/361564760.db2.gz RLBYJTSKKYBLJW-NXEZZACHSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1C[C@H]1Nc1cnc(C(N)=S)cn1 ZINC000070582245 361571155 /nfs/dbraw/zinc/57/11/55/361571155.db2.gz GOLQUAFWMWALIY-PHDIDXHHSA-N 0 0 208.290 0.931 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cnc(C(N)=S)cn1 ZINC000070582244 361571386 /nfs/dbraw/zinc/57/13/86/361571386.db2.gz GOLQUAFWMWALIY-WDSKDSINSA-N 0 0 208.290 0.931 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCC2(CC2)CC1 ZINC000629651215 361556062 /nfs/dbraw/zinc/55/60/62/361556062.db2.gz CKDUCORESQBXOK-SNVBAGLBSA-N 0 0 236.315 0.915 10 0 BCAERN CSC1(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000306639880 361593174 /nfs/dbraw/zinc/59/31/74/361593174.db2.gz ITNQUZWVNZHNQH-ZETCQYMHSA-N 0 0 234.342 0.886 10 0 BCAERN OCc1ccnc(N[C@H]2CCC[C@@H](O)C2)n1 ZINC000310005037 491159055 /nfs/dbraw/zinc/15/90/55/491159055.db2.gz GFSMWHNHORHFCQ-WCBMZHEXSA-N 0 0 223.276 0.684 10 0 BCAERN OCc1ccnc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000310005036 491159069 /nfs/dbraw/zinc/15/90/69/491159069.db2.gz GFSMWHNHORHFCQ-SCZZXKLOSA-N 0 0 223.276 0.684 10 0 BCAERN CCNC(=S)N[C@@H]1C[C@H](C)OC1=O ZINC000007327058 361585409 /nfs/dbraw/zinc/58/54/09/361585409.db2.gz KAKUCFCFHCYBDF-NTSWFWBYSA-N 0 0 202.279 0.174 10 0 BCAERN CC(C)c1cc(=O)n2nc(N)sc2n1 ZINC000070601850 361585993 /nfs/dbraw/zinc/58/59/93/361585993.db2.gz SJYRYESVOBBEIB-UHFFFAOYSA-N 0 0 210.262 0.857 10 0 BCAERN O=S1(=O)CCN[C@@H]2CCCCC[C@@H]21 ZINC000070627601 361680594 /nfs/dbraw/zinc/68/05/94/361680594.db2.gz VUTCAKLBERIRTD-BDAKNGLRSA-N 0 0 203.307 0.706 10 0 BCAERN O=S1(=O)CCN[C@@H](c2ccsc2)C1 ZINC000070627604 361680915 /nfs/dbraw/zinc/68/09/15/361680915.db2.gz OLYMTTNEHHPACR-MRVPVSSYSA-N 0 0 217.315 0.807 10 0 BCAERN COC(=O)N1CCCC[C@H]1C(N)=S ZINC000070662940 361702864 /nfs/dbraw/zinc/70/28/64/361702864.db2.gz LSJAIDCKQXMWSN-LURJTMIESA-N 0 0 202.279 0.893 10 0 BCAERN CCNC(=O)N1CCCC[C@@H]1C(N)=S ZINC000070662947 361703032 /nfs/dbraw/zinc/70/30/32/361703032.db2.gz MMSPGHNAOVHYJZ-SSDOTTSWSA-N 0 0 215.322 0.857 10 0 BCAERN CC1(C)CC[C@@H](O)[C@H](S(C)(=O)=O)C1 ZINC000070655003 361698656 /nfs/dbraw/zinc/69/86/56/361698656.db2.gz SYOSPMFPSFCNTK-HTQZYQBOSA-N 0 0 206.307 0.971 10 0 BCAERN CC(=O)CC(=O)N1C[C@@H](C)OC(C)(C)C1 ZINC000041680540 361710205 /nfs/dbraw/zinc/71/02/05/361710205.db2.gz HRNSJKGQSVGEJD-SECBINFHSA-N 0 0 213.277 0.991 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000614455719 363821822 /nfs/dbraw/zinc/82/18/22/363821822.db2.gz NLVNGIPUENZBHV-FBDQPXRJSA-N 0 0 236.315 0.816 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@H](CO)C1)C(C)(F)F ZINC000328275989 363873045 /nfs/dbraw/zinc/87/30/45/363873045.db2.gz QUQLSDPJPZUIDR-YUMQZZPRSA-N 0 0 237.246 0.497 10 0 BCAERN Nc1ccn(CCCN2CCOCC2)n1 ZINC000070917686 541310443 /nfs/dbraw/zinc/31/04/43/541310443.db2.gz VFKFPZJOKUVRGP-UHFFFAOYSA-N 0 0 210.281 0.188 10 0 BCAERN CNc1nc2n(n1)[C@@H](C(OC)OC)CCN2 ZINC000234506905 541310559 /nfs/dbraw/zinc/31/05/59/541310559.db2.gz DRXSWFFDOLGWCT-ZCFIWIBFSA-N 0 0 227.268 0.295 10 0 BCAERN CNc1nc2n(n1)[C@@H]([C@H]1CCOC1)CCN2 ZINC000234526839 541310996 /nfs/dbraw/zinc/31/09/96/541310996.db2.gz BLHGUFAVNUQZMX-JGVFFNPUSA-N 0 0 223.280 0.713 10 0 BCAERN NC(=O)C1CN(c2ccc(C=O)s2)C1 ZINC000307154564 541314684 /nfs/dbraw/zinc/31/46/84/541314684.db2.gz LCZOOZDCPVZSBJ-UHFFFAOYSA-N 0 0 210.258 0.482 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]12CCOC2(C)C ZINC000307080206 541314795 /nfs/dbraw/zinc/31/47/95/541314795.db2.gz IHNSJTGAZAGULL-ZJUUUORDSA-N 0 0 200.234 0.886 10 0 BCAERN COc1cc(Cn2cc(N)nn2)sn1 ZINC000307257878 541315237 /nfs/dbraw/zinc/31/52/37/541315237.db2.gz BOBJXKKRYWPVDU-UHFFFAOYSA-N 0 0 211.250 0.374 10 0 BCAERN CC[C@@](C)(NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000618957306 364044012 /nfs/dbraw/zinc/04/40/12/364044012.db2.gz PWZFSJLSJIDCPM-QPUJVOFHSA-N 0 0 224.304 0.817 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(F)c(C(=O)[O-])c1 ZINC000037043311 181355614 /nfs/dbraw/zinc/35/56/14/181355614.db2.gz ADPIYDWBSIXSNX-UHFFFAOYSA-N 0 0 212.180 0.421 10 0 BCAERN CC(C)(C)NC(=O)N[C@H]1CCOC[C@H]1O ZINC000630396321 364121865 /nfs/dbraw/zinc/12/18/65/364121865.db2.gz AJNARVOMROLPGC-JGVFFNPUSA-N 0 0 216.281 0.234 10 0 BCAERN CC1(C(=O)NC[C@H](O)[C@@H]2COC(C)(C)O2)CC1 ZINC000725268966 541338620 /nfs/dbraw/zinc/33/86/20/541338620.db2.gz IRQCYGMCPJOVGY-IUCAKERBSA-N 0 0 243.303 0.415 10 0 BCAERN CC1(C(=O)NC[C@@H](O)[C@H]2COC(C)(C)O2)CC1 ZINC000725268967 541338638 /nfs/dbraw/zinc/33/86/38/541338638.db2.gz IRQCYGMCPJOVGY-RKDXNWHRSA-N 0 0 243.303 0.415 10 0 BCAERN CCNC(=O)c1cc(N)cc2c1OCO2 ZINC000725269805 541339145 /nfs/dbraw/zinc/33/91/45/541339145.db2.gz ZDKTWVXPLHXBEH-UHFFFAOYSA-N 0 0 208.217 0.747 10 0 BCAERN CO[C@@H](C)c1nsc(=N[C@@H]2CC[NH2+][C@H]2C)[n-]1 ZINC000630543338 364238551 /nfs/dbraw/zinc/23/85/51/364238551.db2.gz BJFDZTULVCZOJA-BIIVOSGPSA-N 0 0 242.348 0.830 10 0 BCAERN CC(C)NC(=O)CCNC(=O)N[C@@H]1C[C@@H]1C ZINC000170806221 364284049 /nfs/dbraw/zinc/28/40/49/364284049.db2.gz ZZFMUYINOULMGG-DTWKUNHWSA-N 0 0 227.308 0.609 10 0 BCAERN CC[C@H](N[C@H]1CCO[C@@H]1C)C(=O)OC ZINC000134533927 364403750 /nfs/dbraw/zinc/40/37/50/364403750.db2.gz FSTHOBCIJOEBNU-VGMNWLOBSA-N 0 0 201.266 0.705 10 0 BCAERN CCOC(=O)CCC(=O)N[C@H]1CCO[C@@H]1C ZINC000134524482 364404194 /nfs/dbraw/zinc/40/41/94/364404194.db2.gz LLJKBHNJLOUALD-BDAKNGLRSA-N 0 0 229.276 0.623 10 0 BCAERN CCN(CC(C)(C)O)C(=O)[C@@]1(OC)CCOC1 ZINC000356266659 366847435 /nfs/dbraw/zinc/84/74/35/366847435.db2.gz ANDOLSOFVKGZTQ-GFCCVEGCSA-N 0 0 245.319 0.411 10 0 BCAERN O=c1ccnc(S[C@@H]2CCC[C@H]2O)[nH]1 ZINC000037696955 364530990 /nfs/dbraw/zinc/53/09/90/364530990.db2.gz BMKARZDDFVPPLO-RNFRBKRXSA-N 0 0 212.274 0.775 10 0 BCAERN CC(C)S[C@H]1CS(=O)(=O)C[C@H]1O ZINC000037697403 364532327 /nfs/dbraw/zinc/53/23/27/364532327.db2.gz CHOGMMGTZKBPJH-RQJHMYQMSA-N 0 0 210.320 0.286 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000630762464 364541164 /nfs/dbraw/zinc/54/11/64/364541164.db2.gz BEONXOUPMBZEQZ-AXFHLTTASA-N 0 0 242.319 0.321 10 0 BCAERN CCOC(=O)C(=O)Nc1cc(C)nn1C ZINC000037714047 364544406 /nfs/dbraw/zinc/54/44/06/364544406.db2.gz RGVJZFFYRUAGJU-UHFFFAOYSA-N 0 0 211.221 0.230 10 0 BCAERN O=C(NCc1cc[nH]n1)N[C@@H]1CCCC[C@@H]1O ZINC000170897941 364591421 /nfs/dbraw/zinc/59/14/21/364591421.db2.gz MIKGJSPMNNZYCI-ZJUUUORDSA-N 0 0 238.291 0.512 10 0 BCAERN [NH3+]CCC(=O)Nc1ccccc1OCC(=O)[O-] ZINC000104323431 181370438 /nfs/dbraw/zinc/37/04/38/181370438.db2.gz QGGDWMDSSSSPJR-UHFFFAOYSA-N 0 0 238.243 0.437 10 0 BCAERN C[C@@H]1C(=O)NCCN1[C@H]1CCCC(=O)C1 ZINC000252657574 364731010 /nfs/dbraw/zinc/73/10/10/364731010.db2.gz AFIBIRHHHBSBFA-BDAKNGLRSA-N 0 0 210.277 0.318 10 0 BCAERN COC(OC)C1C(=O)CCCCC1=O ZINC000230796377 541415114 /nfs/dbraw/zinc/41/51/14/541415114.db2.gz VVFQIMWMDXMYFB-UHFFFAOYSA-N 0 0 200.234 0.934 10 0 BCAERN [NH3+]CCCCNC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] ZINC000037796935 181376776 /nfs/dbraw/zinc/37/67/76/181376776.db2.gz RWAMWXJWHJZTMR-NXEZZACHSA-N 0 0 240.303 0.509 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCCS(=O)(=O)CC2 ZINC000669384000 541437304 /nfs/dbraw/zinc/43/73/04/541437304.db2.gz MGVPUCVXPXARID-WCBMZHEXSA-N 0 0 248.300 0.286 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12COC[C@@H]2C(C)C ZINC000669384189 541437627 /nfs/dbraw/zinc/43/76/27/541437627.db2.gz PWRDOMIBGJAITJ-KHQFGBGNSA-N 0 0 200.234 0.599 10 0 BCAERN COC(=O)[C@@H]1O[C@]12COC[C@H]2C(C)C ZINC000669384190 541437740 /nfs/dbraw/zinc/43/77/40/541437740.db2.gz PWRDOMIBGJAITJ-NRPADANISA-N 0 0 200.234 0.599 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12COC[C@H]2C(C)C ZINC000669384191 541437822 /nfs/dbraw/zinc/43/78/22/541437822.db2.gz PWRDOMIBGJAITJ-OYNCUSHFSA-N 0 0 200.234 0.599 10 0 BCAERN [NH3+]CCNC(=O)NC1(C(=O)[O-])CCCCC1 ZINC000042429072 181394252 /nfs/dbraw/zinc/39/42/52/181394252.db2.gz IJUQKIMRIJOPPQ-UHFFFAOYSA-N 0 0 229.280 0.032 10 0 BCAERN [NH3+]CCSC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1 ZINC000026505197 181401433 /nfs/dbraw/zinc/40/14/33/181401433.db2.gz VYAQOYGLAUSTMZ-YFKPBYRVSA-N 0 0 246.313 0.237 10 0 BCAERN C[C@H]1CN(Cc2nncn2C)CCS1 ZINC000171686292 365225016 /nfs/dbraw/zinc/22/50/16/365225016.db2.gz JDACSDVNGDSUNT-QMMMGPOBSA-N 0 0 212.322 0.752 10 0 BCAERN COc1ccc(N2CCNCC2=O)cn1 ZINC000116588265 370807246 /nfs/dbraw/zinc/80/72/46/370807246.db2.gz ICVGHNRBRGHOSO-UHFFFAOYSA-N 0 0 207.233 0.026 10 0 BCAERN [NH3+]C[C@@H](Oc1ccc(F)c(F)c1)C(=O)[O-] ZINC000077308655 181423165 /nfs/dbraw/zinc/42/31/65/181423165.db2.gz UTSYNPDLQFORPP-MRVPVSSYSA-N 0 0 217.171 0.756 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H](C)COC ZINC000171533638 365212505 /nfs/dbraw/zinc/21/25/05/365212505.db2.gz NCPKMACEAGONCM-DTWKUNHWSA-N 0 0 203.282 0.668 10 0 BCAERN Cc1cnc(CNC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000172713670 365374869 /nfs/dbraw/zinc/37/48/69/365374869.db2.gz ONJAHZVTSUMGIQ-ZETCQYMHSA-N 0 0 239.300 0.204 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CC[C@@H](CO)C1 ZINC000675060394 541463374 /nfs/dbraw/zinc/46/33/74/541463374.db2.gz YMDGNKBFTZNXFS-BDAKNGLRSA-N 0 0 221.322 0.475 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CC[C@@H](CO)C1 ZINC000675060398 541463499 /nfs/dbraw/zinc/46/34/99/541463499.db2.gz YMDGNKBFTZNXFS-RKDXNWHRSA-N 0 0 221.322 0.475 10 0 BCAERN C[C@@H](O)C1CN(c2ncccc2C=O)C1 ZINC000675064819 541466889 /nfs/dbraw/zinc/46/68/89/541466889.db2.gz UKAHMDUWVQAWJT-MRVPVSSYSA-N 0 0 206.245 0.711 10 0 BCAERN O=Cc1cc(N2C[C@@H](O)C[C@H]2CO)cs1 ZINC000675064788 541467030 /nfs/dbraw/zinc/46/70/30/541467030.db2.gz SRDSGTPCEAOXJI-CBAPKCEASA-N 0 0 227.285 0.493 10 0 BCAERN COC[C@@H](C)C(=O)NCCCNC(=O)C(C)C ZINC000159040938 541492094 /nfs/dbraw/zinc/49/20/94/541492094.db2.gz AMHIZPRCOXFPPG-SNVBAGLBSA-N 0 0 244.335 0.547 10 0 BCAERN COCCCCCN[C@H](C)C(=O)OC ZINC000231665584 541503072 /nfs/dbraw/zinc/50/30/72/541503072.db2.gz HXSKTNMVDGJVMD-SECBINFHSA-N 0 0 203.282 0.954 10 0 BCAERN C[C@H]1CC[C@@H](Cn2cccc(N)c2=O)O1 ZINC000232000736 541503243 /nfs/dbraw/zinc/50/32/43/541503243.db2.gz CZUKCTXSFYPPQV-IUCAKERBSA-N 0 0 208.261 0.998 10 0 BCAERN c1ccc([C@H]2CNc3nnnn3C2)cc1 ZINC000232557490 541504428 /nfs/dbraw/zinc/50/44/28/541504428.db2.gz SMTXDGPLVAJIKP-VIFPVBQESA-N 0 0 201.233 0.882 10 0 BCAERN CC(C)(C)[C@H]1CCNc2nc(C(N)=O)nn21 ZINC000232519284 541504968 /nfs/dbraw/zinc/50/49/68/541504968.db2.gz VZOFLOMGXHAFPM-ZCFIWIBFSA-N 0 0 223.280 0.780 10 0 BCAERN CC[C@H]1[C@@H](C)CNc2nc(C(N)=O)nn21 ZINC000234078937 541510655 /nfs/dbraw/zinc/51/06/55/541510655.db2.gz RUYLPJQBUDNVNO-WDSKDSINSA-N 0 0 209.253 0.390 10 0 BCAERN CC[C@H]1[C@H](C)CNc2nc(C(N)=O)nn21 ZINC000234082849 541510713 /nfs/dbraw/zinc/51/07/13/541510713.db2.gz RUYLPJQBUDNVNO-RITPCOANSA-N 0 0 209.253 0.390 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(C)nn2[C@@H]1C ZINC000233990504 541510956 /nfs/dbraw/zinc/51/09/56/541510956.db2.gz SZJSSUSDBZLFRL-HTRCEHHLSA-N 0 0 224.264 0.752 10 0 BCAERN CCOC(=O)[C@@H]1CNc2nc(CC)nn2C1 ZINC000233990615 541511013 /nfs/dbraw/zinc/51/10/13/541511013.db2.gz YOFCYUCXVPBMRB-SSDOTTSWSA-N 0 0 224.264 0.445 10 0 BCAERN CCOC(=O)[C@@H]1CNc2ncnn2[C@H]1C ZINC000233990956 541511262 /nfs/dbraw/zinc/51/12/62/541511262.db2.gz LTTOZYHDLQEMMD-NKWVEPMBSA-N 0 0 210.237 0.444 10 0 BCAERN CCc1nc2ncc3c(n2n1)CC[NH2+]C3 ZINC000234212239 541511772 /nfs/dbraw/zinc/51/17/72/541511772.db2.gz BETKOGVFDKSJJJ-UHFFFAOYSA-N 0 0 203.249 0.332 10 0 BCAERN CC1([C@H]2CCNc3nc(CO)nn32)CC1 ZINC000232821408 541507921 /nfs/dbraw/zinc/50/79/21/541507921.db2.gz AVFNIDYZNFINBZ-SSDOTTSWSA-N 0 0 208.265 0.927 10 0 BCAERN CCCn1cc(CS(N)(=O)=O)cn1 ZINC000233364747 541508810 /nfs/dbraw/zinc/50/88/10/541508810.db2.gz CBXVHIZUMZPWAZ-UHFFFAOYSA-N 0 0 203.267 0.082 10 0 BCAERN CCCS(=O)(=O)CCn1cc(N)cn1 ZINC000233267201 541509074 /nfs/dbraw/zinc/50/90/74/541509074.db2.gz YZUPXAHSRLBRFS-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(C)nn2C1 ZINC000233692675 541510108 /nfs/dbraw/zinc/51/01/08/541510108.db2.gz NKXWEFMNZUNAGD-ZETCQYMHSA-N 0 0 210.237 0.191 10 0 BCAERN CCc1nnc(C[NH2+][C@H](COC)C2CC2)n1C ZINC000183445246 367024284 /nfs/dbraw/zinc/02/42/84/367024284.db2.gz RCSWLQCCBZQZAY-SNVBAGLBSA-N 0 0 238.335 0.892 10 0 BCAERN C[NH2+][C@H](C)C(=O)NC[C@H](OC)C(C)C ZINC000381208387 367364962 /nfs/dbraw/zinc/36/49/62/367364962.db2.gz XCIJJUYCFOYLFQ-BDAKNGLRSA-N 0 0 202.298 0.382 10 0 BCAERN CO[C@H](C)c1nc(=N[C@H](C)[C@@H](C)[NH3+])s[n-]1 ZINC000381729728 367451852 /nfs/dbraw/zinc/45/18/52/367451852.db2.gz KUNLIXQFVIKBLA-FSDSQADBSA-N 0 0 230.337 0.815 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000382580362 367543154 /nfs/dbraw/zinc/54/31/54/367543154.db2.gz VMUKWUDBGNZYNA-WCABBAIRSA-N 0 0 231.292 0.068 10 0 BCAERN CC(C)(C)[C@@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000382364914 367512288 /nfs/dbraw/zinc/51/22/88/367512288.db2.gz UQSUIQPIQWEOLT-VIFPVBQESA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)(C)[C@H](O)C[N@H+](CC(=O)[O-])C1CC1 ZINC000382364913 367512384 /nfs/dbraw/zinc/51/23/84/367512384.db2.gz UQSUIQPIQWEOLT-SECBINFHSA-N 0 0 215.293 0.942 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CC[C@H](O)CC1 ZINC000252701630 367691667 /nfs/dbraw/zinc/69/16/67/367691667.db2.gz DTMNWJSADZLBPJ-KYZUINATSA-N 0 0 221.322 0.618 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384508643 367695721 /nfs/dbraw/zinc/69/57/21/367695721.db2.gz ZATHLGQDVCBYAA-OPRDCNLKSA-N 0 0 242.319 0.600 10 0 BCAERN CCOC(=O)CN1CCC[C@H](O)[C@@H]1C ZINC000384796843 367732807 /nfs/dbraw/zinc/73/28/07/367732807.db2.gz WXNNFPDNDZOIMS-IUCAKERBSA-N 0 0 201.266 0.395 10 0 BCAERN CCCCNC(=O)N1CCO[C@H](C[NH+](C)C)C1 ZINC000117022261 370865994 /nfs/dbraw/zinc/86/59/94/370865994.db2.gz UTPRLXDEJLQXFM-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@H]1CCCO1 ZINC000384952171 367763861 /nfs/dbraw/zinc/76/38/61/367763861.db2.gz GHYBQSIRSQWVTK-KXUCPTDWSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@@]1(C)CCCO1 ZINC000384974838 367768920 /nfs/dbraw/zinc/76/89/20/367768920.db2.gz IWHWTZRHALZLFQ-JFGNBEQYSA-N 0 0 227.304 0.927 10 0 BCAERN CCOCCC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000385046564 367778550 /nfs/dbraw/zinc/77/85/50/367778550.db2.gz RYYZZQUFKIYUBM-UWVGGRQHSA-N 0 0 215.293 0.785 10 0 BCAERN OC[C@@H]1CN(c2ccnc3cccnc32)CCO1 ZINC000386055162 367904891 /nfs/dbraw/zinc/90/48/91/367904891.db2.gz ICCRBXKMDCGVEZ-JTQLQIEISA-N 0 0 245.282 0.827 10 0 BCAERN C[C@@H]1OCC[C@@H]1[N@H+](C)[C@H]1CC[C@@H]1C(=O)[O-] ZINC000252744831 367905976 /nfs/dbraw/zinc/90/59/76/367905976.db2.gz OIQQGVKUZFTVIW-XKNYDFJKSA-N 0 0 213.277 0.959 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1ncccc1N ZINC000399320868 368159238 /nfs/dbraw/zinc/15/92/38/368159238.db2.gz IKNWEMJWZMJEFA-DTWKUNHWSA-N 0 0 235.287 0.649 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000252850397 368162722 /nfs/dbraw/zinc/16/27/22/368162722.db2.gz FHPIOAGYOCKQFE-XFWSIPNHSA-N 0 0 213.277 0.552 10 0 BCAERN C[C@H]([C@H]1CCOC1)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000252945705 368170913 /nfs/dbraw/zinc/17/09/13/368170913.db2.gz MDGGOOYOBUOPBA-UTLUCORTSA-N 0 0 213.277 0.960 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cnns1 ZINC000615695090 368208355 /nfs/dbraw/zinc/20/83/55/368208355.db2.gz XHGJRMNTZNKOPK-NKWVEPMBSA-N 0 0 227.289 0.571 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)n(C)n1 ZINC000615695097 368209900 /nfs/dbraw/zinc/20/99/00/368209900.db2.gz XJNKKEYSFYCLEB-ZJUUUORDSA-N 0 0 237.303 0.762 10 0 BCAERN O[C@@H]1COC[C@@H]1[NH2+]C[C@H]1CSCCS1 ZINC000253028210 368304642 /nfs/dbraw/zinc/30/46/42/368304642.db2.gz PCBXDWKSVCJHDS-XHNCKOQMSA-N 0 0 235.374 0.184 10 0 BCAERN N=C1NC(=O)[C@H]2C=C3CCCC3=C[C@H]2N1 ZINC000231536918 368366682 /nfs/dbraw/zinc/36/66/82/368366682.db2.gz NQYSCRBHMIPYDR-DTWKUNHWSA-N 0 0 203.245 0.466 10 0 BCAERN CCOC(=O)Cc1ccc(-n2cnnn2)cn1 ZINC000146643477 368351040 /nfs/dbraw/zinc/35/10/40/368351040.db2.gz YRXHZPADLIFUHY-UHFFFAOYSA-N 0 0 233.231 0.163 10 0 BCAERN Nc1cc([S@@](=O)C(F)(F)F)c[nH]c1=O ZINC000221878201 368363305 /nfs/dbraw/zinc/36/33/05/368363305.db2.gz PDSGJRLYJXHBIJ-CQSZACIVSA-N 0 0 226.179 0.585 10 0 BCAERN COC(=O)c1nc(Cl)n2c1CCOCC2 ZINC000221821530 368363462 /nfs/dbraw/zinc/36/34/62/368363462.db2.gz MBDXJQUMUDGKKS-UHFFFAOYSA-N 0 0 230.651 0.896 10 0 BCAERN COC(=O)c1cc(C)c(-n2cnnn2)cn1 ZINC000223358984 368364177 /nfs/dbraw/zinc/36/41/77/368364177.db2.gz ZIANLAJSPWVLEY-UHFFFAOYSA-N 0 0 219.204 0.152 10 0 BCAERN NC(=O)C[C@H](O)CC(=O)OCc1ccccc1 ZINC000224049423 368366017 /nfs/dbraw/zinc/36/60/17/368366017.db2.gz ZCIAQCXPOPKKQH-JTQLQIEISA-N 0 0 237.255 0.356 10 0 BCAERN COc1cccc([C@H]2NC[C@H](C)NC2=O)c1 ZINC000212020973 368398153 /nfs/dbraw/zinc/39/81/53/368398153.db2.gz OIBOEJHWWZSLCV-GZMMTYOYSA-N 0 0 220.272 0.844 10 0 BCAERN COc1cccc([C@H]2NC[C@@H](C)NC2=O)c1 ZINC000212020910 368398216 /nfs/dbraw/zinc/39/82/16/368398216.db2.gz OIBOEJHWWZSLCV-LDYMZIIASA-N 0 0 220.272 0.844 10 0 BCAERN CC1C[C@@H]2C(=O)N(C[C@H]3CO3)C(=O)[C@H]2C1 ZINC000253215274 368623598 /nfs/dbraw/zinc/62/35/98/368623598.db2.gz CMIVIORIIAWGJS-CIUDSAMLSA-N 0 0 209.245 0.416 10 0 BCAERN O=C([C@H]1CC12CC2)N1CCO[C@@H](CO)C1 ZINC000622451249 370927007 /nfs/dbraw/zinc/92/70/07/370927007.db2.gz ZTWWLPVNVAWQEJ-RKDXNWHRSA-N 0 0 211.261 0.006 10 0 BCAERN O=C(NCc1ccc(F)cc1)[C@@H]1CNC(=O)C1 ZINC000110343034 368746791 /nfs/dbraw/zinc/74/67/91/368746791.db2.gz DPAKJTNSWAHJPU-VIFPVBQESA-N 0 0 236.246 0.578 10 0 BCAERN C[C@H](C1CC1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110352930 368747995 /nfs/dbraw/zinc/74/79/95/368747995.db2.gz ZPAFWQGMGAKVPF-VXNVDRBHSA-N 0 0 210.277 0.379 10 0 BCAERN CCC1(CO)COC(C(C)(C)CO)OC1 ZINC000113358607 368890374 /nfs/dbraw/zinc/89/03/74/368890374.db2.gz HXEWWQYSYQOUSD-UHFFFAOYSA-N 0 0 218.293 0.767 10 0 BCAERN COC(=O)Cn1cnc2c(C)c[nH]c2c1=O ZINC000114900543 368956302 /nfs/dbraw/zinc/95/63/02/368956302.db2.gz RVXASSGFZKXDPM-UHFFFAOYSA-N 0 0 221.216 0.206 10 0 BCAERN CN(C)S(=O)(=O)n1ccc(Cl)n1 ZINC000114922500 368959222 /nfs/dbraw/zinc/95/92/22/368959222.db2.gz XBDVJXXRYHXLCQ-UHFFFAOYSA-N 0 0 209.658 0.191 10 0 BCAERN Cc1oc2ccn(CC(O)O)c(=O)c2c1C ZINC000115629277 369004191 /nfs/dbraw/zinc/00/41/91/369004191.db2.gz AXWBMRZNRHXABU-UHFFFAOYSA-N 0 0 223.228 0.522 10 0 BCAERN Cc1cc2c(ccn(CC(O)O)c2=O)o1 ZINC000115627249 369004283 /nfs/dbraw/zinc/00/42/83/369004283.db2.gz VZYBPNVOFSAHHN-UHFFFAOYSA-N 0 0 209.201 0.214 10 0 BCAERN C[NH+]1CCC(n2cc(C(=O)[O-])cn2)CC1 ZINC000115892746 369012381 /nfs/dbraw/zinc/01/23/81/369012381.db2.gz INNRQLBISRQAHS-UHFFFAOYSA-N 0 0 209.249 0.848 10 0 BCAERN CCOC(=O)c1nc2n(c1C)[C@@H](O)CS2 ZINC000115905181 369012512 /nfs/dbraw/zinc/01/25/12/369012512.db2.gz LEPXAEIVXCWTTF-LURJTMIESA-N 0 0 228.273 0.965 10 0 BCAERN Nc1cc(Br)nc(NCCO)n1 ZINC000161452269 369094972 /nfs/dbraw/zinc/09/49/72/369094972.db2.gz IOMYZTSRVVOZQW-UHFFFAOYSA-N 0 0 233.069 0.226 10 0 BCAERN NC(=O)N1CCc2ccccc2[C@@H]1c1nnn[n-]1 ZINC000616693515 369115694 /nfs/dbraw/zinc/11/56/94/369115694.db2.gz YXHIXQSSQZYBCE-SECBINFHSA-N 0 0 244.258 0.226 10 0 BCAERN [NH3+]C[C@H](Cc1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000011979301 181445550 /nfs/dbraw/zinc/44/55/50/181445550.db2.gz QQFVOJSOWFSHHY-VIFPVBQESA-N 0 0 237.255 0.660 10 0 BCAERN CC(=O)c1cnc(N2CCS(=O)CC2)s1 ZINC000054863008 369106261 /nfs/dbraw/zinc/10/62/61/369106261.db2.gz NJQSBWBQKHPMEK-UHFFFAOYSA-N 0 0 244.341 0.914 10 0 BCAERN NC(=O)N1C[C@@H](c2cn[nH]n2)Nc2ccccc21 ZINC000616692032 369114854 /nfs/dbraw/zinc/11/48/54/369114854.db2.gz JAZDVTWKMWRCLO-VIFPVBQESA-N 0 0 244.258 0.857 10 0 BCAERN CCN1CCO[C@@H](CNCc2ncc[nH]2)C1 ZINC000123030653 369142983 /nfs/dbraw/zinc/14/29/83/369142983.db2.gz QECWKPMCABALRW-JTQLQIEISA-N 0 0 224.308 0.220 10 0 BCAERN O=[S@@](C1CCCC1)N1CCNCC1 ZINC000106880917 369215021 /nfs/dbraw/zinc/21/50/21/369215021.db2.gz GAKZQSWGKSYIPM-CYBMUJFWSA-N 0 0 202.323 0.498 10 0 BCAERN CCN1CCO[C@@H](CNc2ncccn2)C1 ZINC000123040160 369215923 /nfs/dbraw/zinc/21/59/23/369215923.db2.gz LWTYKFFTYHQIMB-JTQLQIEISA-N 0 0 222.292 0.609 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000146332542 259537170 /nfs/dbraw/zinc/53/71/70/259537170.db2.gz KWKVNKDJIRDXRH-SFYZADRCSA-N 0 0 217.265 0.661 10 0 BCAERN CCNC(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000107803675 369360088 /nfs/dbraw/zinc/36/00/88/369360088.db2.gz GPNKZXWWJKYTCP-MRVPVSSYSA-N 0 0 214.265 0.601 10 0 BCAERN Cc1cnn(CCNC(=O)[C@H]2C[C@H]2C)c1 ZINC000117815584 370972417 /nfs/dbraw/zinc/97/24/17/370972417.db2.gz DWJOVPIOIMFZSJ-ZJUUUORDSA-N 0 0 207.277 0.964 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCS(=O)CC1 ZINC000250812944 369593617 /nfs/dbraw/zinc/59/36/17/369593617.db2.gz DPWMBDUFRRLAAF-ILWJIGKKSA-N 0 0 227.329 0.623 10 0 BCAERN O=C(NCC1=CCCC1)[C@@H]1CNC(=O)C1 ZINC000620002713 369657392 /nfs/dbraw/zinc/65/73/92/369657392.db2.gz FEKHCGTZTUIWMC-VIFPVBQESA-N 0 0 208.261 0.349 10 0 BCAERN CC(NC(=O)[C@H]1CNC(=O)C1)(C1CC1)C1CC1 ZINC000620027186 369673553 /nfs/dbraw/zinc/67/35/53/369673553.db2.gz BFGYFRWGYJNAFZ-MRVPVSSYSA-N 0 0 236.315 0.817 10 0 BCAERN O=C(CCn1cccn1)N[C@H]1CCC[C@H](O)C1 ZINC000620229020 369778898 /nfs/dbraw/zinc/77/88/98/369778898.db2.gz MVECQJCTWVSGBK-QWRGUYRKSA-N 0 0 237.303 0.693 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](C)[C@@](C)(CO)C1 ZINC000620469480 369893285 /nfs/dbraw/zinc/89/32/85/369893285.db2.gz KQEMFZHRDUWJPR-HNCHTBHHSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](C)[C@](C)(CO)C1 ZINC000620469478 369893602 /nfs/dbraw/zinc/89/36/02/369893602.db2.gz KQEMFZHRDUWJPR-BLFANLJRSA-N 0 0 241.331 0.888 10 0 BCAERN Cc1ccccc1S(=O)(=O)NN(C)C ZINC000215219959 369898069 /nfs/dbraw/zinc/89/80/69/369898069.db2.gz VWBBZXJTLXVMCJ-UHFFFAOYSA-N 0 0 214.290 0.750 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc(=O)[nH]c1 ZINC000620889530 370045210 /nfs/dbraw/zinc/04/52/10/370045210.db2.gz ZBPXMMWBWMMULQ-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN O=C(COc1ccccc1)NC1CC(CO)C1 ZINC000620890384 370046881 /nfs/dbraw/zinc/04/68/81/370046881.db2.gz JCTSELGVNIHWCU-UHFFFAOYSA-N 0 0 235.283 0.953 10 0 BCAERN COCC1(CC(=O)NC2CC(CO)C2)CC1 ZINC000620880626 370035145 /nfs/dbraw/zinc/03/51/45/370035145.db2.gz VEVOBRROXKJSSF-UHFFFAOYSA-N 0 0 227.304 0.690 10 0 BCAERN CCc1nnc(C)cc1C(=O)NC1CC(CO)C1 ZINC000620882187 370037407 /nfs/dbraw/zinc/03/74/07/370037407.db2.gz FBHZFIOOCMOHLP-UHFFFAOYSA-N 0 0 249.314 0.848 10 0 BCAERN O=C(CCOCC(F)F)NC1CC(CO)C1 ZINC000620881741 370037722 /nfs/dbraw/zinc/03/77/22/370037722.db2.gz VKXBYKIHPFWWAS-UHFFFAOYSA-N 0 0 237.246 0.545 10 0 BCAERN CO[C@@H](C)CCC(=O)NC1CC(CO)C1 ZINC000620882504 370038412 /nfs/dbraw/zinc/03/84/12/370038412.db2.gz QWEDZZZEXCUDIE-IDKOKCKLSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1CCCOC1 ZINC000620884205 370041450 /nfs/dbraw/zinc/04/14/50/370041450.db2.gz AKBZEPBGWRMRLZ-KYHHOPLUSA-N 0 0 213.277 0.300 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1CCCS1 ZINC000620884068 370041512 /nfs/dbraw/zinc/04/15/12/370041512.db2.gz WRFRKNAFMXLJCS-AMDVSUOASA-N 0 0 215.318 0.769 10 0 BCAERN Cc1ncccc1C(=O)NC1CC(CO)C1 ZINC000620884751 370041722 /nfs/dbraw/zinc/04/17/22/370041722.db2.gz PZYPVOYQHNMYRY-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN COCCCC(=O)NC1CC(CO)C1 ZINC000620886878 370042965 /nfs/dbraw/zinc/04/29/65/370042965.db2.gz LNFDJVQYCWFFIJ-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccccc1O ZINC000620887227 370042970 /nfs/dbraw/zinc/04/29/70/370042970.db2.gz REQLKVYATVIZDD-UHFFFAOYSA-N 0 0 221.256 0.893 10 0 BCAERN O=C(C[C@@H]1CCCO1)NC1CC(CO)C1 ZINC000620887418 370044160 /nfs/dbraw/zinc/04/41/60/370044160.db2.gz WFRUUARFFLDIIZ-RTBKNWGFSA-N 0 0 213.277 0.443 10 0 BCAERN CCO[C@@H]1C[C@H]1C(=O)NC1CC(CO)C1 ZINC000620887555 370044170 /nfs/dbraw/zinc/04/41/70/370044170.db2.gz ZTHMKNIKOPYYCC-YDYPAMBWSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc(CO)cc1 ZINC000620889128 370045179 /nfs/dbraw/zinc/04/51/79/370045179.db2.gz IZYPNGGFEQENRT-UHFFFAOYSA-N 0 0 235.283 0.680 10 0 BCAERN C[C@@H]1CCC[N@@H+]1C[C@@]1(C(=O)[O-])CCOC1 ZINC000225306501 370117644 /nfs/dbraw/zinc/11/76/44/370117644.db2.gz OLPCUJJVLLEDAA-KOLCDFICSA-N 0 0 213.277 0.962 10 0 BCAERN Cn1nnnc1N[C@H](CO)c1ccccc1 ZINC000063001451 370116944 /nfs/dbraw/zinc/11/69/44/370116944.db2.gz LOEJEXSQMXVDFN-SECBINFHSA-N 0 0 219.248 0.356 10 0 BCAERN CN1C[C@@H](CNC(=O)C2CCC2)CC1=O ZINC000074863143 370049477 /nfs/dbraw/zinc/04/94/77/370049477.db2.gz JYIULGIYVNYICF-MRVPVSSYSA-N 0 0 210.277 0.381 10 0 BCAERN O=C(NCc1ccc(Cl)o1)[C@@H]1CNC(=O)C1 ZINC000621211350 370152251 /nfs/dbraw/zinc/15/22/51/370152251.db2.gz UIHJVFAIADWXLR-LURJTMIESA-N 0 0 242.662 0.685 10 0 BCAERN CCCNC(=O)CCNC(=O)N[C@H]1C[C@@H]1C ZINC000076076171 370210672 /nfs/dbraw/zinc/21/06/72/370210672.db2.gz XVTNDALETGOCAS-IUCAKERBSA-N 0 0 227.308 0.610 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCNC(=O)C1CC1 ZINC000075978215 370196314 /nfs/dbraw/zinc/19/63/14/370196314.db2.gz GQSVFGKGYAZFOL-IONNQARKSA-N 0 0 225.292 0.220 10 0 BCAERN CC[C@@](C)(O)C[N@@H+]1C[C@@H](C)O[C@H](C(=O)OC)C1 ZINC000161558423 370378503 /nfs/dbraw/zinc/37/85/03/370378503.db2.gz IOIZBJWZJZOPAL-JFGNBEQYSA-N 0 0 245.319 0.410 10 0 BCAERN CSc1nc(N)cc(CN2CCOCC2)n1 ZINC000113148199 370383591 /nfs/dbraw/zinc/38/35/91/370383591.db2.gz MHNWLYYUJWOORU-UHFFFAOYSA-N 0 0 240.332 0.613 10 0 BCAERN CCCc1noc([C@H]2CC(=O)N(C)C2)n1 ZINC000349878891 370617117 /nfs/dbraw/zinc/61/71/17/370617117.db2.gz MIGLUSVKPQOWHL-ZETCQYMHSA-N 0 0 209.249 0.968 10 0 BCAERN CCc1nc(Cn2cc(C(=O)OC)nn2)no1 ZINC000067098978 370629555 /nfs/dbraw/zinc/62/95/55/370629555.db2.gz ROPFLRDZKREHJD-UHFFFAOYSA-N 0 0 237.219 0.058 10 0 BCAERN O=C(NCCCC1CC1)[C@@H]1CNC(=O)C1 ZINC000124547991 371195938 /nfs/dbraw/zinc/19/59/38/371195938.db2.gz ANPDCOVMSRRDQV-VIFPVBQESA-N 0 0 210.277 0.429 10 0 BCAERN NS(=O)(=O)CSc1ccc(O)cc1 ZINC000013832211 181524873 /nfs/dbraw/zinc/52/48/73/181524873.db2.gz VSQABMMZYIXYSC-UHFFFAOYSA-N 0 0 219.287 0.730 10 0 BCAERN NS(=O)(=O)c1cc(OC2CC2)ccn1 ZINC000095724307 181530153 /nfs/dbraw/zinc/53/01/53/181530153.db2.gz YYCGRAYWMIEEED-UHFFFAOYSA-N 0 0 214.246 0.270 10 0 BCAERN NS(=O)(=O)c1ccc(OC2CC2)c(Cl)n1 ZINC000095721526 181531782 /nfs/dbraw/zinc/53/17/82/181531782.db2.gz WYFAMOCBSXDJNI-UHFFFAOYSA-N 0 0 248.691 0.924 10 0 BCAERN NS(=O)(=O)c1cnc(F)c(OC2CC2)c1 ZINC000095734439 181532565 /nfs/dbraw/zinc/53/25/65/181532565.db2.gz ULLDVZHNGNJAEN-UHFFFAOYSA-N 0 0 232.236 0.409 10 0 BCAERN NS(=O)(=O)c1cnc(F)cc1OC1CC1 ZINC000095734323 181532807 /nfs/dbraw/zinc/53/28/07/181532807.db2.gz BRJDSEQDMPVHSV-UHFFFAOYSA-N 0 0 232.236 0.409 10 0 BCAERN [NH3+][C@@H]1CCCN(Cc2cc(C(=O)[O-])co2)C1 ZINC000051330497 181579541 /nfs/dbraw/zinc/57/95/41/181579541.db2.gz LGRWNGPBLXKXID-SECBINFHSA-N 0 0 224.260 0.901 10 0 BCAERN [NH3+][C@@H]1CCN(Cc2occc2C(=O)[O-])C1 ZINC000050242027 181588729 /nfs/dbraw/zinc/58/87/29/181588729.db2.gz GDZUJLDYRHWJIH-SSDOTTSWSA-N 0 0 210.233 0.511 10 0 BCAERN N[C@H]1CCC(=O)N(Cc2ccncc2)C1=O ZINC000031992862 181638178 /nfs/dbraw/zinc/63/81/78/181638178.db2.gz NXUJUKZOJMULHD-VIFPVBQESA-N 0 0 219.244 0.058 10 0 BCAERN Nc1cc(=O)[nH]c(S[C@H]2CCCC[C@@H]2O)n1 ZINC000037490994 181675838 /nfs/dbraw/zinc/67/58/38/181675838.db2.gz KOVPJZYHDXSTBX-BQBZGAKWSA-N 0 0 241.316 0.748 10 0 BCAERN Nc1cc(C(=O)N2CCC[C@@H](O)C2)ccn1 ZINC000050709989 181678053 /nfs/dbraw/zinc/67/80/53/181678053.db2.gz VICYKTVFVFAOGT-SECBINFHSA-N 0 0 221.260 0.261 10 0 BCAERN Nc1n[nH]cc1C(=O)NCCc1nccs1 ZINC000063138949 181664981 /nfs/dbraw/zinc/66/49/81/181664981.db2.gz MWUMLFDGWXVPNW-UHFFFAOYSA-N 0 0 237.288 0.421 10 0 BCAERN Nc1cc2c(cc1NCCO)OCCO2 ZINC000020384320 181692896 /nfs/dbraw/zinc/69/28/96/181692896.db2.gz KIABNXGNLCFSNE-UHFFFAOYSA-N 0 0 210.233 0.444 10 0 BCAERN Nc1ccc(=O)n(CCCn2cccn2)c1 ZINC000037065309 181699045 /nfs/dbraw/zinc/69/90/45/181699045.db2.gz HHYAWAOSUUHITB-UHFFFAOYSA-N 0 0 218.260 0.717 10 0 BCAERN Nc1ccc(=O)n(CC(=O)NC2CCCC2)c1 ZINC000019817310 181699376 /nfs/dbraw/zinc/69/93/76/181699376.db2.gz WJZVOFBJURDYTL-UHFFFAOYSA-N 0 0 235.287 0.489 10 0 BCAERN Nc1ccc(C(=O)NCc2ccccn2)nn1 ZINC000050699648 181701174 /nfs/dbraw/zinc/70/11/74/181701174.db2.gz IRWABFGHMMWSCX-UHFFFAOYSA-N 0 0 229.243 0.384 10 0 BCAERN Nc1ccc(N2CCCS2(=O)=O)c(F)c1 ZINC000043474301 181713567 /nfs/dbraw/zinc/71/35/67/181713567.db2.gz PHBBLIGHSIZPRH-UHFFFAOYSA-N 0 0 230.264 0.948 10 0 BCAERN Nc1cccc(C(=O)NCCOCCO)c1 ZINC000040830747 181741301 /nfs/dbraw/zinc/74/13/01/181741301.db2.gz CDCGLZVUOLOGPB-UHFFFAOYSA-N 0 0 224.260 0.008 10 0 BCAERN Nc1ccc(S(=O)(=O)NC2CCC2)cn1 ZINC000052215188 181723958 /nfs/dbraw/zinc/72/39/58/181723958.db2.gz MFAJRDVEGBEXRL-UHFFFAOYSA-N 0 0 227.289 0.495 10 0 BCAERN Nc1ccc(S[C@@H]2CC(=O)NC2=O)c(F)c1 ZINC000102671961 181724769 /nfs/dbraw/zinc/72/47/69/181724769.db2.gz ANPOYKLHUCERAJ-MRVPVSSYSA-N 0 0 240.259 0.915 10 0 BCAERN Nc1ccsc1C(=O)NC[C@H]1COCCO1 ZINC000040306001 181766294 /nfs/dbraw/zinc/76/62/94/181766294.db2.gz PJPQGSKIWIPEPQ-ZETCQYMHSA-N 0 0 242.300 0.476 10 0 BCAERN Nc1cnc(Br)c(NCCO)n1 ZINC000211494673 181767682 /nfs/dbraw/zinc/76/76/82/181767682.db2.gz XAYBXLDGVMDJTI-UHFFFAOYSA-N 0 0 233.069 0.226 10 0 BCAERN Nc1cnc(N[C@@H]2CCCC[C@@H]2O)nc1 ZINC000052000224 181768466 /nfs/dbraw/zinc/76/84/66/181768466.db2.gz MLNXMGFLUQQQEA-BDAKNGLRSA-N 0 0 208.265 0.774 10 0 BCAERN Nc1ccccc1NC(=O)c1c[nH]c(=O)[nH]1 ZINC000036269934 181756430 /nfs/dbraw/zinc/75/64/30/181756430.db2.gz LKUWFFSBUSUWOO-UHFFFAOYSA-N 0 0 218.216 0.538 10 0 BCAERN Nc1cccnc1N[C@@H]1CCS(=O)(=O)C1 ZINC000020383195 181759244 /nfs/dbraw/zinc/75/92/44/181759244.db2.gz DNRKAJLISHTXBQ-SSDOTTSWSA-N 0 0 227.289 0.263 10 0 BCAERN Nc1n[nH]cc1C(=O)NCc1nccs1 ZINC000049540293 181774562 /nfs/dbraw/zinc/77/45/62/181774562.db2.gz GCLFFCZXWGSNOB-UHFFFAOYSA-N 0 0 223.261 0.378 10 0 BCAERN CCN1C(=O)N=C(N)[C@@H]1c1cncs1 ZINC000161843085 371569052 /nfs/dbraw/zinc/56/90/52/371569052.db2.gz NPADUKFBNXQUHS-LURJTMIESA-N 0 0 210.262 0.997 10 0 BCAERN C[C@@H]1CN(C2(CC(=O)[O-])C[NH2+]C2)C[C@H]1C ZINC000225744990 371572077 /nfs/dbraw/zinc/57/20/77/371572077.db2.gz VVEXVGZGSDEFTA-RKDXNWHRSA-N 0 0 212.293 0.391 10 0 BCAERN Nc1n[nH]c(-c2ccc3c(c2)OCO3)n1 ZINC000003723248 181776001 /nfs/dbraw/zinc/77/60/01/181776001.db2.gz XSVLXKDGTOHCKO-UHFFFAOYSA-N 0 0 204.189 0.783 10 0 BCAERN Nc1nc(C(=O)N2CCC[C@@H]2CO)cs1 ZINC000055188866 181779654 /nfs/dbraw/zinc/77/96/54/181779654.db2.gz WHKRSXPRIPPNSW-ZCFIWIBFSA-N 0 0 227.289 0.322 10 0 BCAERN C[C@@H](C[N@@H+]1C[C@@H](C)NC[C@@H]1C)C(=O)[O-] ZINC000226126339 371611555 /nfs/dbraw/zinc/61/15/55/371611555.db2.gz XZLCSEZIBCOPCV-YIZRAAEISA-N 0 0 200.282 0.389 10 0 BCAERN Nc1nc(N)nc(-c2cc(F)ccc2F)n1 ZINC000012959233 181784702 /nfs/dbraw/zinc/78/47/02/181784702.db2.gz WGALSIKMSCZESH-UHFFFAOYSA-N 0 0 223.186 0.981 10 0 BCAERN Nc1nc2nn(-c3ccccc3)nc2c(N)n1 ZINC000072417382 181784843 /nfs/dbraw/zinc/78/48/43/181784843.db2.gz ORDVTYXHXCJPEO-UHFFFAOYSA-N 0 0 227.231 0.375 10 0 BCAERN Cc1cc(C)cc(N(C)S(N)(=O)=O)c1 ZINC000162334101 371660765 /nfs/dbraw/zinc/66/07/65/371660765.db2.gz HAXHOIXBVNKINY-UHFFFAOYSA-N 0 0 214.290 0.943 10 0 BCAERN Cc1cc(F)cc(CS(N)(=O)=O)c1 ZINC000131918983 371714764 /nfs/dbraw/zinc/71/47/64/371714764.db2.gz YFPIWPAKGWCNOC-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN C[C@@H](Nc1nncs1)C(=O)NC1CC1 ZINC000162576483 371719361 /nfs/dbraw/zinc/71/93/61/371719361.db2.gz DYTVSBQZMLLMMM-RXMQYKEDSA-N 0 0 212.278 0.617 10 0 BCAERN Nc1csc([C@@H]2CCS(=O)(=O)C2)n1 ZINC000131847244 371695115 /nfs/dbraw/zinc/69/51/15/371695115.db2.gz WEUIURVAAHPTTK-RXMQYKEDSA-N 0 0 218.303 0.627 10 0 BCAERN CC[NH2+][C@]1(C(=O)[O-])CCN(C)[C@@H](C)C1 ZINC000226839483 371749416 /nfs/dbraw/zinc/74/94/16/371749416.db2.gz JIFRIXMTUPPWQO-WCBMZHEXSA-N 0 0 200.282 0.533 10 0 BCAERN CNC(=S)N(C)[C@@H]1CC[C@@H](C)OC1 ZINC000401407635 371773889 /nfs/dbraw/zinc/77/38/89/371773889.db2.gz HWIAZWGCJFBEIQ-HTQZYQBOSA-N 0 0 202.323 0.990 10 0 BCAERN C[C@H](NC(=O)n1ccnc1)c1cnn(C)c1 ZINC000304311524 371777623 /nfs/dbraw/zinc/77/76/23/371777623.db2.gz CYKMGMLTOVNXLU-QMMMGPOBSA-N 0 0 219.248 0.936 10 0 BCAERN Nc1ncccc1C(=O)N1CCC[C@@H]1CO ZINC000050709267 181801758 /nfs/dbraw/zinc/80/17/58/181801758.db2.gz FHDWRFMHDGSIEC-MRVPVSSYSA-N 0 0 221.260 0.261 10 0 BCAERN Nc1cnc(NC[C@@]2(O)CCOC2)s1 ZINC000227106355 371785766 /nfs/dbraw/zinc/78/57/66/371785766.db2.gz HWFJHROUTQDMDX-QMMMGPOBSA-N 0 0 215.278 0.289 10 0 BCAERN O=C1c2ccccc2C(=O)N1C[C@@]1(O)CCOC1 ZINC000227192084 371798211 /nfs/dbraw/zinc/79/82/11/371798211.db2.gz XYJZRBPJBJAGEF-ZDUSSCGKSA-N 0 0 247.250 0.434 10 0 BCAERN Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 ZINC000000040147 181810224 /nfs/dbraw/zinc/81/02/24/181810224.db2.gz WVXRAFOPTSTNLL-BQBZGAKWSA-N 0 0 235.247 0.078 10 0 BCAERN COCC(=O)C1=C(O)C(C)(C)OC1(C)C ZINC000132391275 371805932 /nfs/dbraw/zinc/80/59/32/371805932.db2.gz JPYAWQHWUCTBOJ-QMMMGPOBSA-N 0 0 214.261 0.975 10 0 BCAERN CC(C)[C@H]1CNC[C@@H](C)CS1(=O)=O ZINC000132399761 371807725 /nfs/dbraw/zinc/80/77/25/371807725.db2.gz HMNYUPULRATHDT-RKDXNWHRSA-N 0 0 205.323 0.665 10 0 BCAERN CC(C)[C@H]1CNCC[C@H](C)S1(=O)=O ZINC000132402428 371809218 /nfs/dbraw/zinc/80/92/18/371809218.db2.gz DHRVPXVVEPLKIB-DTWKUNHWSA-N 0 0 205.323 0.808 10 0 BCAERN C[C@H](C[S@@](C)=O)Nc1nccnc1N ZINC000230101241 371848853 /nfs/dbraw/zinc/84/88/53/371848853.db2.gz HMMOSFAWOPXZSC-RWBAJPLHSA-N 0 0 214.294 0.238 10 0 BCAERN Cc1cnc(C(=O)c2ccnn2C)nc1 ZINC000132574140 371864524 /nfs/dbraw/zinc/86/45/24/371864524.db2.gz OICPWSNLWRFYMC-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN O=C(c1cncs1)N1CC[C@H](CO)C1 ZINC000230188149 371866844 /nfs/dbraw/zinc/86/68/44/371866844.db2.gz XBCWGAAGDADAKA-ZETCQYMHSA-N 0 0 212.274 0.598 10 0 BCAERN C[C@@H]1CN=C(N[C@@H]2CCN(C)C2=O)S1 ZINC000230219790 371873682 /nfs/dbraw/zinc/87/36/82/371873682.db2.gz OHXRAQFOCNHPLK-RNFRBKRXSA-N 0 0 213.306 0.298 10 0 BCAERN CC(C)([NH3+])C(=O)NC[C@H]1CC[C@@H](O)C1 ZINC000227781062 371937915 /nfs/dbraw/zinc/93/79/15/371937915.db2.gz ZGWKBUDXBWYHAW-JGVFFNPUSA-N 0 0 200.282 0.001 10 0 BCAERN CNc1cc(S[C@H](C)CO)nc(N)n1 ZINC000162926204 371887443 /nfs/dbraw/zinc/88/74/43/371887443.db2.gz GRYMGTCKVXZJSP-RXMQYKEDSA-N 0 0 214.294 0.573 10 0 BCAERN C[C@@H](CO)Sc1cc[nH+]c(NN)n1 ZINC000162950386 371892277 /nfs/dbraw/zinc/89/22/77/371892277.db2.gz GTIRFLJMOKKUQS-YFKPBYRVSA-N 0 0 200.267 0.235 10 0 BCAERN CN[C@H](c1csnn1)c1ccnn1C ZINC000163009068 371910076 /nfs/dbraw/zinc/91/00/76/371910076.db2.gz VITSWTIMRFIQRM-MRVPVSSYSA-N 0 0 209.278 0.580 10 0 BCAERN Cn1cnnc1CNc1ccnc(F)c1 ZINC000227643195 371912935 /nfs/dbraw/zinc/91/29/35/371912935.db2.gz WSBHCLRZMBANMO-UHFFFAOYSA-N 0 0 207.212 0.961 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCCO[C@@H](C)C1 ZINC000217583781 371981223 /nfs/dbraw/zinc/98/12/23/371981223.db2.gz BOJZSMUXRVPXAH-BDAKNGLRSA-N 0 0 201.266 0.960 10 0 BCAERN NS(=O)(=O)Oc1ccccc1C=O ZINC000217643825 371991432 /nfs/dbraw/zinc/99/14/32/371991432.db2.gz RYOXFYDCFLMEPM-UHFFFAOYSA-N 0 0 201.203 0.081 10 0 BCAERN CCN1C(=S)N=NC1C(C)(C)CO ZINC000228198497 372003236 /nfs/dbraw/zinc/00/32/36/372003236.db2.gz WYAHTNOYTZOQEX-UHFFFAOYSA-N 0 0 201.295 0.857 10 0 BCAERN CC(=O)c1c[nH]c(=O)n(Cc2ccccc2)c1=O ZINC000163205490 371951073 /nfs/dbraw/zinc/95/10/73/371951073.db2.gz WALZKKWCLRMQHK-UHFFFAOYSA-N 0 0 244.250 0.788 10 0 BCAERN COC[C@@]1(C(C)C)NC(=S)NC1=O ZINC000133291229 372019078 /nfs/dbraw/zinc/01/90/78/372019078.db2.gz LLKPNRYWYXWWFY-QMMMGPOBSA-N 0 0 202.279 0.443 10 0 BCAERN COc1ncn(C)c(=O)c1Br ZINC000163634028 372022400 /nfs/dbraw/zinc/02/24/00/372022400.db2.gz VQXUZGLCLCEGJL-UHFFFAOYSA-N 0 0 219.038 0.551 10 0 BCAERN O=C(C(C1CC1)C1CC1)N1CCO[C@@H](CO)C1 ZINC000310181710 181853731 /nfs/dbraw/zinc/85/37/31/181853731.db2.gz UHQDAVDPPJPIJQ-LLVKDONJSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@H]1NC(=S)N(CC(F)(F)F)C1=O ZINC000306631177 372049014 /nfs/dbraw/zinc/04/90/14/372049014.db2.gz DAPXRQHZNDIOGG-GSVOUGTGSA-N 0 0 212.196 0.654 10 0 BCAERN CC(C)(C[N@@H+]1CC[C@H](O)C1(C)C)C(=O)[O-] ZINC000306339324 372011090 /nfs/dbraw/zinc/01/10/90/372011090.db2.gz JYCZITAEJCEGLM-QMMMGPOBSA-N 0 0 215.293 0.942 10 0 BCAERN O=C(Cc1cccnc1)[C@@H]1COCCO1 ZINC000228644266 372063014 /nfs/dbraw/zinc/06/30/14/372063014.db2.gz ACZIOPBRTIQNGG-NSHDSACASA-N 0 0 207.229 0.609 10 0 BCAERN C[C@H](CNc1cc(N)ncn1)[S@@](C)=O ZINC000228674783 372067539 /nfs/dbraw/zinc/06/75/39/372067539.db2.gz YJHMCKVMTRPASY-RWBAJPLHSA-N 0 0 214.294 0.238 10 0 BCAERN O=C1CCC[C@H]1CN1CCOC[C@H]1CO ZINC000228693533 372070274 /nfs/dbraw/zinc/07/02/74/372070274.db2.gz LYIFRIAVNSWYIP-VHSXEESVSA-N 0 0 213.277 0.049 10 0 BCAERN CC[C@H]([C@H](C)O)N1C[C@H](C)CS1(=O)=O ZINC000306842937 372071859 /nfs/dbraw/zinc/07/18/59/372071859.db2.gz CCNSXMFCQFBYQO-XHNCKOQMSA-N 0 0 221.322 0.427 10 0 BCAERN O=C(C1CC1)N1CC[C@H](n2ccnn2)C1 ZINC000206922475 181863744 /nfs/dbraw/zinc/86/37/44/181863744.db2.gz KMIJKVCEWUJAFC-VIFPVBQESA-N 0 0 206.249 0.462 10 0 BCAERN O=C(NCc1ccccc1)N1C[C@@H](O)CO1 ZINC000307411163 372119522 /nfs/dbraw/zinc/11/95/22/372119522.db2.gz GZCTWSNPCJQKQR-SNVBAGLBSA-N 0 0 222.244 0.504 10 0 BCAERN C[C@H](Nc1cnc(Cl)cn1)C(N)=O ZINC000306905201 372077220 /nfs/dbraw/zinc/07/72/20/372077220.db2.gz WJWJRJUOPYAUGX-BYPYZUCNSA-N 0 0 200.629 0.416 10 0 BCAERN CCCNC1=N[C@@]2(CCSC2)C(=O)N1 ZINC000133633192 372082879 /nfs/dbraw/zinc/08/28/79/372082879.db2.gz SYFIPLCFVWGDMY-SECBINFHSA-N 0 0 213.306 0.348 10 0 BCAERN CC1(Nc2ncc(N)cc2C(N)=O)CC1 ZINC000228828463 372083544 /nfs/dbraw/zinc/08/35/44/372083544.db2.gz FJCSKNIBNUBHPG-UHFFFAOYSA-N 0 0 206.249 0.727 10 0 BCAERN Cn1ncc(CC(=O)[C@H]2CCSC2)n1 ZINC000307105465 372085158 /nfs/dbraw/zinc/08/51/58/372085158.db2.gz BUXNQHDSTIAIIA-ZETCQYMHSA-N 0 0 211.290 0.680 10 0 BCAERN Cn1cnc(C(=O)[C@@](C)(N)C(F)(F)F)c1 ZINC000307166756 372089141 /nfs/dbraw/zinc/08/91/41/372089141.db2.gz PUKZCUPPYFTRTO-SSDOTTSWSA-N 0 0 221.182 0.883 10 0 BCAERN Nc1cc(C[C@@H]2CCCO2)nn1CCO ZINC000606302712 372091942 /nfs/dbraw/zinc/09/19/42/372091942.db2.gz IWXMXABXCZWTFF-VIFPVBQESA-N 0 0 211.265 0.179 10 0 BCAERN Nc1cc(C[C@H]2CCCO2)nn1CCO ZINC000606302708 372092234 /nfs/dbraw/zinc/09/22/34/372092234.db2.gz IWXMXABXCZWTFF-SECBINFHSA-N 0 0 211.265 0.179 10 0 BCAERN C[C@H](C[S@@](C)=O)Nc1ncc(N)cn1 ZINC000228961158 372097441 /nfs/dbraw/zinc/09/74/41/372097441.db2.gz VIAVRIOUEXAEKT-RWBAJPLHSA-N 0 0 214.294 0.238 10 0 BCAERN C[C@@H]1SCCS[C@@H]1C(=O)c1nnn(C)n1 ZINC000307241885 372102133 /nfs/dbraw/zinc/10/21/33/372102133.db2.gz IXGKZFVLZITSAD-FSPLSTOPSA-N 0 0 244.345 0.630 10 0 BCAERN CN(C)Cc1cc(F)ccc1S(N)(=O)=O ZINC000133937927 372135903 /nfs/dbraw/zinc/13/59/03/372135903.db2.gz PGMLNTWLDRVVNN-UHFFFAOYSA-N 0 0 232.280 0.535 10 0 BCAERN Fc1cnc(Cl)nc1NCc1nnn[n-]1 ZINC000229296245 372137118 /nfs/dbraw/zinc/13/71/18/372137118.db2.gz MYIACEJPXYINQZ-UHFFFAOYSA-N 0 0 229.606 0.394 10 0 BCAERN CC(C)NC(=O)c1c(N)nsc1N ZINC000232671079 372151088 /nfs/dbraw/zinc/15/10/88/372151088.db2.gz PXWROHRJGCSPOO-UHFFFAOYSA-N 0 0 200.267 0.446 10 0 BCAERN CC(C)NC(=O)[C@H](C)N1CCCC(=O)C1 ZINC000134215410 372181149 /nfs/dbraw/zinc/18/11/49/372181149.db2.gz ACAVCIRTSDUCLR-VIFPVBQESA-N 0 0 212.293 0.564 10 0 BCAERN C[C@H]([C@H](O)C1CCOCC1)S(C)(=O)=O ZINC000229506760 372160025 /nfs/dbraw/zinc/16/00/25/372160025.db2.gz OIOKAVNIWPNFMX-APPZFPTMSA-N 0 0 222.306 0.207 10 0 BCAERN O=S1(=O)CC[C@@H](CO)c2ccccc21 ZINC000134124739 372163403 /nfs/dbraw/zinc/16/34/03/372163403.db2.gz RBKTXRCGOITJHP-QMMMGPOBSA-N 0 0 212.270 0.940 10 0 BCAERN C[C@@H]1CCCC[N@@H+]1C[C@@](C)(N)C(=O)[O-] ZINC000218955771 372174682 /nfs/dbraw/zinc/17/46/82/372174682.db2.gz ANKIYHKTYNECQI-PSASIEDQSA-N 0 0 200.282 0.663 10 0 BCAERN [NH3+][C@H]1CC(=O)N(C[C@@H]2CSCCS2)C1 ZINC000229640891 372176388 /nfs/dbraw/zinc/17/63/88/372176388.db2.gz XIBBPGBBJKEUSH-JGVFFNPUSA-N 0 0 232.374 0.395 10 0 BCAERN O=C1CNC(=O)N1C1(C(F)(F)F)CC1 ZINC000229669582 372179283 /nfs/dbraw/zinc/17/92/83/372179283.db2.gz YWVCDWOIUKJEFC-UHFFFAOYSA-N 0 0 208.139 0.633 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCCC2(C1)OCCO2 ZINC000134233362 372184855 /nfs/dbraw/zinc/18/48/55/372184855.db2.gz HONWBIJPLTXDIP-VIFPVBQESA-N 0 0 229.276 0.689 10 0 BCAERN C[C@H]1N=C(NCC(N)=O)SC[C@H]1C ZINC000229744096 372189869 /nfs/dbraw/zinc/18/98/69/372189869.db2.gz OZVYDWHOPHGRLC-PHDIDXHHSA-N 0 0 201.295 0.189 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(C(N)=O)s1 ZINC000171048573 372275481 /nfs/dbraw/zinc/27/54/81/372275481.db2.gz JLQYPGSNPHXEAQ-NTSWFWBYSA-N 0 0 224.285 0.985 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)C(=O)c1cnn(C)c1 ZINC000171048380 372275632 /nfs/dbraw/zinc/27/56/32/372275632.db2.gz YHDRLCCKBGUSAC-POYBYMJQSA-N 0 0 207.233 0.127 10 0 BCAERN Cc1cc(N2CC[C@@H](O)C[C@H]2C)n2ncnc2n1 ZINC000631434567 372361860 /nfs/dbraw/zinc/36/18/60/372361860.db2.gz LSGJUYZLOIXXGN-NXEZZACHSA-N 0 0 247.302 0.782 10 0 BCAERN COCCC(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000171275596 372530202 /nfs/dbraw/zinc/53/02/02/372530202.db2.gz JRRZMAMZGDKBGO-JTQLQIEISA-N 0 0 228.292 0.150 10 0 BCAERN COC[C@H](C)C(=O)N(C)CC(=O)NC1CC1 ZINC000171431629 372583048 /nfs/dbraw/zinc/58/30/48/372583048.db2.gz PCESNEXDFJLTJT-QMMMGPOBSA-N 0 0 228.292 0.006 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)C1CSC1 ZINC000631814736 372589958 /nfs/dbraw/zinc/58/99/58/372589958.db2.gz CRNNCXBZXTVJSE-MRVPVSSYSA-N 0 0 217.334 0.873 10 0 BCAERN O=C(CCc1ccccc1)N[C@@H]1COC1=O ZINC000058540741 181929997 /nfs/dbraw/zinc/92/99/97/181929997.db2.gz UUEMOTWYJKOUPP-SNVBAGLBSA-N 0 0 219.240 0.661 10 0 BCAERN O=C(CNC(=O)c1ccco1)NCc1cn[nH]c1 ZINC000037983284 181975132 /nfs/dbraw/zinc/97/51/32/181975132.db2.gz SGCZQHRDHNYADR-UHFFFAOYSA-N 0 0 248.242 0.049 10 0 BCAERN C[C@H](NS(=O)(=O)C[C@@H]1CCOC1)C1CC1 ZINC000171954980 372840343 /nfs/dbraw/zinc/84/03/43/372840343.db2.gz VQKAIDKUHASZIP-DTWKUNHWSA-N 0 0 233.333 0.741 10 0 BCAERN CC(=O)n1c(=O)oc(=O)c2ccccc21 ZINC000008731219 372867239 /nfs/dbraw/zinc/86/72/39/372867239.db2.gz JGRQVOJYPHEEEL-UHFFFAOYSA-N 0 0 205.169 0.615 10 0 BCAERN COC(=O)Cn1c(=O)oc(=O)c2cccc(C)c21 ZINC000039287819 372930120 /nfs/dbraw/zinc/93/01/20/372930120.db2.gz VWNVKVFVIGDYES-UHFFFAOYSA-N 0 0 249.222 0.436 10 0 BCAERN O=C1C(CO)=CC2=CC=C[C@@H]3CCN1[C@H]23 ZINC000039287350 372930213 /nfs/dbraw/zinc/93/02/13/372930213.db2.gz DRNLKKXJONQMLK-KCJUWKMLSA-N 0 0 203.241 0.632 10 0 BCAERN Nc1cnc(Cl)nc1N1CCOCC1 ZINC000039287030 372930363 /nfs/dbraw/zinc/93/03/63/372930363.db2.gz RCWIKZANLOEEJS-UHFFFAOYSA-N 0 0 214.656 0.549 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@@H]1CCN(C)C1=O ZINC000172343218 372950540 /nfs/dbraw/zinc/95/05/40/372950540.db2.gz UIZUPJGBEZHLHA-DTWKUNHWSA-N 0 0 227.308 0.561 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@H]1CCN(C)C1=O ZINC000172343221 372950590 /nfs/dbraw/zinc/95/05/90/372950590.db2.gz UIZUPJGBEZHLHA-BDAKNGLRSA-N 0 0 227.308 0.561 10 0 BCAERN C[C@H]1CN(C2=NC(=O)CS2)C[C@H](C)O1 ZINC000141653314 373003149 /nfs/dbraw/zinc/00/31/49/373003149.db2.gz ZXGOZTARKVHXEQ-BQBZGAKWSA-N 0 0 214.290 0.725 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1S(=O)(=O)CCC1CC1 ZINC000632623282 373039026 /nfs/dbraw/zinc/03/90/26/373039026.db2.gz HOVIPXXCDRKUEQ-MWLCHTKSSA-N 0 0 247.360 0.962 10 0 BCAERN CC1(S(=O)(=O)NCc2cn[nH]c2)CC1 ZINC000632588623 373022270 /nfs/dbraw/zinc/02/22/70/373022270.db2.gz PBODAZYJCSMZJH-UHFFFAOYSA-N 0 0 215.278 0.382 10 0 BCAERN O=C(Cc1nc(CO)cs1)N1CCOCC1 ZINC000040542796 182061530 /nfs/dbraw/zinc/06/15/30/182061530.db2.gz PGMLUORPRPEYHL-UHFFFAOYSA-N 0 0 242.300 0.037 10 0 BCAERN COC(=O)C1=C(N)C(=O)N(Cc2ccccc2)C1 ZINC000040163722 373112098 /nfs/dbraw/zinc/11/20/98/373112098.db2.gz DRTGNFVKZGRBND-UHFFFAOYSA-N 0 0 246.266 0.415 10 0 BCAERN CC(C)(C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000040167484 373112111 /nfs/dbraw/zinc/11/21/11/373112111.db2.gz KMFOVQPLRIDEKP-SNVBAGLBSA-N 0 0 248.348 0.661 10 0 BCAERN O=C(Cn1cccn1)Nc1ccc(=O)[nH]c1 ZINC000336652761 182069992 /nfs/dbraw/zinc/06/99/92/182069992.db2.gz IZGHZUBXHIAWSD-UHFFFAOYSA-N 0 0 218.216 0.622 10 0 BCAERN C[N@@H+]1CC[C@@H]2C[NH+](/C=C\C(=O)[O-])C[C@H]2C1 ZINC000379848741 373072709 /nfs/dbraw/zinc/07/27/09/373072709.db2.gz IMAFVMWOGWLTRR-QBNQYXCASA-N 0 0 210.277 0.468 10 0 BCAERN CCCS(=O)(=O)N1CC[C@@H](CO)C[C@@H]1C ZINC000632790716 373142934 /nfs/dbraw/zinc/14/29/34/373142934.db2.gz HFZMSNZIGARLTC-VHSXEESVSA-N 0 0 235.349 0.819 10 0 BCAERN C[C@H]1C[C@H](CO)CCN1S(=O)(=O)CC1CC1 ZINC000632790889 373143286 /nfs/dbraw/zinc/14/32/86/373143286.db2.gz NPKIUHBKJBMZKQ-GXSJLCMTSA-N 0 0 247.360 0.819 10 0 BCAERN O=C(N1C[C@@H]2CC[C@H](O)[C@H]2C1)N1CCOCC1 ZINC000124927476 182082445 /nfs/dbraw/zinc/08/24/45/182082445.db2.gz IXPYVYMOZKKNTF-DCAQKATOSA-N 0 0 240.303 0.141 10 0 BCAERN O=C(N1CC[C@@H](CCO)C1)N1CCSCC1 ZINC000336528324 182082500 /nfs/dbraw/zinc/08/25/00/182082500.db2.gz YATUSIPIGNXYRV-JTQLQIEISA-N 0 0 244.360 0.860 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)N[C@H]1CCOC1 ZINC000633133575 373300510 /nfs/dbraw/zinc/30/05/10/373300510.db2.gz AGTINOVMEGQJTK-KXUCPTDWSA-N 0 0 228.292 0.330 10 0 BCAERN N[C@](C(=O)[O-])([C@@H]1CCCC[NH2+]1)C(F)(F)F ZINC000069548592 373454157 /nfs/dbraw/zinc/45/41/57/373454157.db2.gz DIJSVONTYUGKSS-FSPLSTOPSA-N 0 0 226.198 0.473 10 0 BCAERN CCS(=O)(=O)c1ncc(Cl)cn1 ZINC000040541920 373464324 /nfs/dbraw/zinc/46/43/24/373464324.db2.gz UDXAKHSFQHNAAN-UHFFFAOYSA-N 0 0 206.654 0.924 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)C2CSC2)C1 ZINC000633364569 373498248 /nfs/dbraw/zinc/49/82/48/373498248.db2.gz DDULGXWUBFGSBQ-IONNQARKSA-N 0 0 215.318 0.579 10 0 BCAERN Cc1conc1C(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000633364407 373498840 /nfs/dbraw/zinc/49/88/40/373498840.db2.gz AMYDAMDLPYWWIC-CBAPKCEASA-N 0 0 224.260 0.826 10 0 BCAERN CCC[C@@H](C)C(=O)N1CC(NC(C)=O)C1 ZINC000190453510 259565840 /nfs/dbraw/zinc/56/58/40/259565840.db2.gz PDIXXZKKUZPXFM-MRVPVSSYSA-N 0 0 212.293 0.770 10 0 BCAERN COc1c(F)ccc(F)c1S(N)(=O)=O ZINC000040571982 373523835 /nfs/dbraw/zinc/52/38/35/373523835.db2.gz GWCAVMUBOBCCHB-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN O=C(C1CSC1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000633450920 373557236 /nfs/dbraw/zinc/55/72/36/373557236.db2.gz QLAVUPBNPCRPLF-ATZCPNFKSA-N 0 0 241.356 0.969 10 0 BCAERN Cc1conc1C(=O)N1C[C@@H](O)CC[C@@H]1C ZINC000633465127 373565795 /nfs/dbraw/zinc/56/57/95/373565795.db2.gz HSQGMCSUUOXFLL-IUCAKERBSA-N 0 0 224.260 0.968 10 0 BCAERN C[C@H](CN1C(=O)C[C@H](C)C1=O)C(N)=S ZINC000040740056 373671252 /nfs/dbraw/zinc/67/12/52/373671252.db2.gz FBKMOQYMXFYSFE-NTSWFWBYSA-N 0 0 214.290 0.304 10 0 BCAERN O=C(N1CC=CCN1)[C@]12CCC[C@H]1OCC2 ZINC000633670436 373672844 /nfs/dbraw/zinc/67/28/44/373672844.db2.gz GTPQSMHUFQUCKO-PWSUYJOCSA-N 0 0 222.288 0.849 10 0 BCAERN CCOC(C)(C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000633690286 373688029 /nfs/dbraw/zinc/68/80/29/373688029.db2.gz CSGGLXSUXIGMNB-DTWKUNHWSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@H]1OCC[C@@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871084 373829749 /nfs/dbraw/zinc/82/97/49/373829749.db2.gz QMPDGFIXGJOYQF-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN CCC[C@H](CCO)NC(=O)[C@@]1(OC)CCOC1 ZINC000633831014 373785175 /nfs/dbraw/zinc/78/51/75/373785175.db2.gz QKWULRVRESMBSE-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC[C@H](O)C(F)F ZINC000634001368 373886904 /nfs/dbraw/zinc/88/69/04/373886904.db2.gz IVIFECGLPIFTPL-CSMHCCOUSA-N 0 0 237.246 0.544 10 0 BCAERN CC[C@H]1C[C@](C(=O)[O-])([NH+](C)C)CCO1 ZINC000069897082 373972316 /nfs/dbraw/zinc/97/23/16/373972316.db2.gz JOKSUYQVAHXGAP-WCBMZHEXSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@@]1(C)C[C@H](S(N)(=O)=O)CCO1 ZINC000069898956 373974290 /nfs/dbraw/zinc/97/42/90/373974290.db2.gz MOUPRXZMVUNMRE-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN CC(=O)CCn1nc2ccccn2c1=O ZINC000070162262 374125382 /nfs/dbraw/zinc/12/53/82/374125382.db2.gz ZIKPRWSQKAWVGA-UHFFFAOYSA-N 0 0 205.217 0.475 10 0 BCAERN O=C(NC[C@@H]1CCc2nccn2C1)c1ccn[nH]1 ZINC000275298273 182227773 /nfs/dbraw/zinc/22/77/73/182227773.db2.gz GUEWGBGBRGLGKD-VIFPVBQESA-N 0 0 245.286 0.599 10 0 BCAERN O=C(NC[C@@H]1CCc2nccn2C1)c1ccon1 ZINC000275351133 182228714 /nfs/dbraw/zinc/22/87/14/182228714.db2.gz MMXJEQHOCXOKJB-VIFPVBQESA-N 0 0 246.270 0.864 10 0 BCAERN CS(=O)(=O)c1ccc2c(c1)C(=O)CO2 ZINC000142848342 374106289 /nfs/dbraw/zinc/10/62/89/374106289.db2.gz RFGJDWPYVMTQCL-UHFFFAOYSA-N 0 0 212.226 0.665 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1cnc[nH]1 ZINC000084377495 182242372 /nfs/dbraw/zinc/24/23/72/182242372.db2.gz CQLLXBVVEUWUSM-VXNVDRBHSA-N 0 0 209.249 0.301 10 0 BCAERN C[C@@H](c1nccs1)N1C[C@@H](O)CC1=O ZINC000070735198 374183252 /nfs/dbraw/zinc/18/32/52/374183252.db2.gz UPPNFHXFLSEWAU-BQBZGAKWSA-N 0 0 212.274 0.797 10 0 BCAERN O=C(NC[C@H]1CC[C@H](O)C1)N1CCSCC1 ZINC000336614821 182244841 /nfs/dbraw/zinc/24/48/41/182244841.db2.gz KHCDUUIZVDGVII-UWVGGRQHSA-N 0 0 244.360 0.906 10 0 BCAERN C[C@H](NC(=S)NN)c1nccs1 ZINC000070734152 374184337 /nfs/dbraw/zinc/18/43/37/374184337.db2.gz XQQVHANIUOLGKW-BYPYZUCNSA-N 0 0 202.308 0.542 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1ccon1 ZINC000077206022 182237528 /nfs/dbraw/zinc/23/75/28/182237528.db2.gz PJVALFIUPLBJDG-PSASIEDQSA-N 0 0 224.260 0.956 10 0 BCAERN CC(C)C(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000174343058 374184541 /nfs/dbraw/zinc/18/45/41/374184541.db2.gz QKPJDRCPHFWAQR-GHMZBOCLSA-N 0 0 228.336 0.556 10 0 BCAERN C[C@@H](O)CNC(=O)C(C)(C)Br ZINC000041707366 374178912 /nfs/dbraw/zinc/17/89/12/374178912.db2.gz PMGWLGCIIAFDRK-RXMQYKEDSA-N 0 0 224.098 0.657 10 0 BCAERN O=S(=O)(NC1CCC(O)CC1)C1CC1 ZINC000070909421 374209578 /nfs/dbraw/zinc/20/95/78/374209578.db2.gz XAXBSBPJDPCCRG-UHFFFAOYSA-N 0 0 219.306 0.372 10 0 BCAERN C[C@@H]([NH3+])c1csc([N-]S(C)(=O)=O)n1 ZINC000070885529 374224053 /nfs/dbraw/zinc/22/40/53/374224053.db2.gz MYIHVDNYVFOXRP-SCSAIBSYSA-N 0 0 221.307 0.534 10 0 BCAERN O=S1(=O)CC[C@@](O)(CCC(F)(F)F)C1 ZINC000070917018 374229852 /nfs/dbraw/zinc/22/98/52/374229852.db2.gz SSXSRYGTLUPAGU-LURJTMIESA-N 0 0 232.223 0.879 10 0 BCAERN Cc1csc([C@H](C)NC(=S)NN)n1 ZINC000070734157 374186411 /nfs/dbraw/zinc/18/64/11/374186411.db2.gz KEVQCXVMWZGFDE-YFKPBYRVSA-N 0 0 216.335 0.850 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@H]2C)C1 ZINC000246189980 374189497 /nfs/dbraw/zinc/18/94/97/374189497.db2.gz IMUVGEAEXCTGAT-MIMYLULJSA-N 0 0 224.304 0.770 10 0 BCAERN CN(C(=O)NC[C@@H]1CN(C)CCO1)C1CCC1 ZINC000174748280 374258544 /nfs/dbraw/zinc/25/85/44/374258544.db2.gz XPMHXCJNUVGOCZ-LLVKDONJSA-N 0 0 241.335 0.511 10 0 BCAERN O=C(NCc1cccnc1)c1cccc[n+]1[O-] ZINC000054200350 182261073 /nfs/dbraw/zinc/26/10/73/182261073.db2.gz KLAYALAMNZYSMR-UHFFFAOYSA-N 0 0 229.239 0.645 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@H]1C ZINC000246741580 374293020 /nfs/dbraw/zinc/29/30/20/374293020.db2.gz MXQLWZTXOCVIIN-WISYIIOYSA-N 0 0 240.347 0.556 10 0 BCAERN O=C(NCc1cn[nH]c1)c1ncccc1O ZINC000038006700 182270179 /nfs/dbraw/zinc/27/01/79/182270179.db2.gz OOHAGWXQRIXZJI-UHFFFAOYSA-N 0 0 218.216 0.440 10 0 BCAERN O=C(NCc1cn[nH]c1)c1ccc(=O)oc1 ZINC000038006725 182270341 /nfs/dbraw/zinc/27/03/41/182270341.db2.gz PYQVCHCNIBTWGH-UHFFFAOYSA-N 0 0 219.200 0.293 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]1O)c1cnns1 ZINC000133297833 182299034 /nfs/dbraw/zinc/29/90/34/182299034.db2.gz OJKUGKPPZZFGEJ-RITPCOANSA-N 0 0 213.262 0.181 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1CO)c1cnsn1 ZINC000225672225 182293216 /nfs/dbraw/zinc/29/32/16/182293216.db2.gz AWMILLDTEYRVKU-HTQZYQBOSA-N 0 0 241.316 0.819 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccnnc1 ZINC000158884305 182294142 /nfs/dbraw/zinc/29/41/42/182294142.db2.gz YPTPETFNOSJWFL-ZJUUUORDSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@@H]1CCCn2ncnc21)c1cccnc1 ZINC000177597145 182301341 /nfs/dbraw/zinc/30/13/41/182301341.db2.gz AZPZBFSNTJMRDH-SNVBAGLBSA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@@H]1CCCC[C@H]1CO ZINC000300408587 182306281 /nfs/dbraw/zinc/30/62/81/182306281.db2.gz ZUNMICOEGORBEZ-HBNTYKKESA-N 0 0 242.319 0.626 10 0 BCAERN O=C(N[C@@H]1CNC1=O)OCc1ccccc1 ZINC000039309541 182314877 /nfs/dbraw/zinc/31/48/77/182314877.db2.gz NQXRQYKIEKLAHI-SECBINFHSA-N 0 0 220.228 0.411 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccc[nH]1 ZINC000082277582 182315071 /nfs/dbraw/zinc/31/50/71/182315071.db2.gz GJDHOWRBDVQIPR-MRVPVSSYSA-N 0 0 231.259 0.351 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1cnsn1 ZINC000225672312 182328194 /nfs/dbraw/zinc/32/81/94/182328194.db2.gz AWMILLDTEYRVKU-YUMQZZPRSA-N 0 0 241.316 0.819 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1ccon1 ZINC000225658020 182328360 /nfs/dbraw/zinc/32/83/60/182328360.db2.gz PFVUCYRJXNWFEE-IUCAKERBSA-N 0 0 224.260 0.956 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)C1CC1 ZINC000177609812 182334291 /nfs/dbraw/zinc/33/42/91/182334291.db2.gz MYGNSFPGFOOCSZ-QMMMGPOBSA-N 0 0 206.249 0.639 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1ccncc1 ZINC000177583219 182334901 /nfs/dbraw/zinc/33/49/01/182334901.db2.gz ZNTSSHSAZXYGSS-JTQLQIEISA-N 0 0 243.270 0.938 10 0 BCAERN O=C(N[C@H]1CNC1=O)OCc1ccccc1 ZINC000039309542 182341687 /nfs/dbraw/zinc/34/16/87/182341687.db2.gz NQXRQYKIEKLAHI-VIFPVBQESA-N 0 0 220.228 0.411 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1cc[nH]c1 ZINC000112652685 182341756 /nfs/dbraw/zinc/34/17/56/182341756.db2.gz AYDYSFJQEQKFTM-VIFPVBQESA-N 0 0 231.259 0.351 10 0 BCAERN O=C(Nc1cccc(CO)c1)c1c[nH]c(=O)cn1 ZINC000038003642 182367858 /nfs/dbraw/zinc/36/78/58/182367858.db2.gz YRUQGYXRYZVXKQ-UHFFFAOYSA-N 0 0 245.238 0.515 10 0 BCAERN O=C([O-])C1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000037690758 182429400 /nfs/dbraw/zinc/42/94/00/182429400.db2.gz SUWYVOVESWWKBB-ZJUUUORDSA-N 0 0 213.277 0.696 10 0 BCAERN O=C([O-])CCNC(=O)CC[NH+]1CCCCCC1 ZINC000049475057 182446117 /nfs/dbraw/zinc/44/61/17/182446117.db2.gz BPJUKQDKARVRAV-UHFFFAOYSA-N 0 0 242.319 0.843 10 0 BCAERN O=C([O-])CCc1csc(N2CC[NH2+]CC2)n1 ZINC000071490104 182455128 /nfs/dbraw/zinc/45/51/28/182455128.db2.gz ASJAAYGYDLCZNA-UHFFFAOYSA-N 0 0 241.316 0.570 10 0 BCAERN O=C([O-])C[C@@H]1CCCN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062116383 182480006 /nfs/dbraw/zinc/48/00/06/182480006.db2.gz NTCWJFWOOHEZHB-BDAKNGLRSA-N 0 0 226.276 0.062 10 0 BCAERN O=C([O-])C[S@](=O)CCC[NH+]1CCCC1 ZINC000044388007 182488055 /nfs/dbraw/zinc/48/80/55/182488055.db2.gz UDYJFUHILZMNNH-AWEZNQCLSA-N 0 0 219.306 0.306 10 0 BCAERN O=C([O-])[C@H](C1CCOCC1)[NH+]1CCCC1 ZINC000052179600 182525747 /nfs/dbraw/zinc/52/57/47/182525747.db2.gz MWALVLJUPRWBOX-JTQLQIEISA-N 0 0 213.277 0.962 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](Oc2cccc(O)c2)C[NH2+]1 ZINC000071340415 182521802 /nfs/dbraw/zinc/52/18/02/182521802.db2.gz VWOQEWQGZKVROT-UWVGGRQHSA-N 0 0 223.228 0.586 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](Cc2ccccn2)[NH2+]1 ZINC000082932084 182539698 /nfs/dbraw/zinc/53/96/98/182539698.db2.gz QGCGMQVGKUHQCU-VHSXEESVSA-N 0 0 206.245 0.829 10 0 BCAERN O=C([O-])c1cc(N2CCC[NH2+]CC2)ccn1 ZINC000042420251 182556151 /nfs/dbraw/zinc/55/61/51/182556151.db2.gz HYGYADWOIGMYNY-UHFFFAOYSA-N 0 0 221.260 0.580 10 0 BCAERN O=C([O-])c1ccc(N2CCC[NH2+]CC2)o1 ZINC000050908707 182568356 /nfs/dbraw/zinc/56/83/56/182568356.db2.gz ZWTVLNLYNDQDKW-UHFFFAOYSA-N 0 0 210.233 0.778 10 0 BCAERN O=C([O-])c1cnn(CC[NH+]2CCCC2)c1 ZINC000036777932 182591448 /nfs/dbraw/zinc/59/14/48/182591448.db2.gz TUPLVAHKTNKIOP-UHFFFAOYSA-N 0 0 209.249 0.677 10 0 BCAERN CCCCOC(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000002564532 168886019 /nfs/dbraw/zinc/88/60/19/168886019.db2.gz AZMOQIQEIZNEFH-ZETCQYMHSA-N 0 0 203.238 0.522 10 0 BCAERN O=C([C@@H]1CSCN1)N1CCCC[C@@H]1CCO ZINC000019486957 182625944 /nfs/dbraw/zinc/62/59/44/182625944.db2.gz ILLKLPRXXADYOT-ZJUUUORDSA-N 0 0 244.360 0.412 10 0 BCAERN O=C(c1cc(Cl)c[nH]1)N1CCO[C@H](CO)C1 ZINC000088093247 182647911 /nfs/dbraw/zinc/64/79/11/182647911.db2.gz NEEDXJBMMXAQMP-QMMMGPOBSA-N 0 0 244.678 0.501 10 0 BCAERN O=C(c1ccon1)N1CCC[C@@H](CO)C1 ZINC000044586918 182694101 /nfs/dbraw/zinc/69/41/01/182694101.db2.gz STXKZTHEGFCIML-MRVPVSSYSA-N 0 0 210.233 0.519 10 0 BCAERN O=C1C(=O)N(CCO)c2ccc(F)cc21 ZINC000019967071 182713219 /nfs/dbraw/zinc/71/32/19/182713219.db2.gz UOUSOFNGSGTRBA-UHFFFAOYSA-N 0 0 209.176 0.347 10 0 BCAERN O=C([O-])[C@H]1CN(c2ccccc2)CC[NH2+]1 ZINC000107147372 259579805 /nfs/dbraw/zinc/57/98/05/259579805.db2.gz PKJZUNDIXQIYOE-SNVBAGLBSA-N 0 0 206.245 0.549 10 0 BCAERN O=C1CN(Cc2ccccc2F)CC(=O)N1 ZINC000034225699 182762822 /nfs/dbraw/zinc/76/28/22/182762822.db2.gz QJLIASLJIGNVCP-UHFFFAOYSA-N 0 0 222.219 0.284 10 0 BCAERN O=C(NCC1CCCCC1)[C@@H]1CNC(=O)C1 ZINC000110341760 182781867 /nfs/dbraw/zinc/78/18/67/182781867.db2.gz UWHPBOCUPZXKPZ-JTQLQIEISA-N 0 0 224.304 0.819 10 0 BCAERN O=C1N[C@H](c2ccc(F)cc2)N2CCOC[C@@H]12 ZINC000093884109 182820723 /nfs/dbraw/zinc/82/07/23/182820723.db2.gz SCQLDIYCGVWNMV-QWRGUYRKSA-N 0 0 236.246 0.655 10 0 BCAERN O=C1NCCN[C@@H]1Cc1ccc(F)c(F)c1 ZINC000071532746 182804580 /nfs/dbraw/zinc/80/45/80/182804580.db2.gz WPDAGQLPGADNAP-SNVBAGLBSA-N 0 0 226.226 0.595 10 0 BCAERN O=C1[C@H]2CCCC2=NN1[C@@H]1CCS(=O)(=O)C1 ZINC000103751872 182841498 /nfs/dbraw/zinc/84/14/98/182841498.db2.gz NXCBETRTWBMEBP-SFYZADRCSA-N 0 0 242.300 0.172 10 0 BCAERN CCOCC(=O)NCc1ccc(OC)c(N)c1 ZINC000037905694 170345016 /nfs/dbraw/zinc/34/50/16/170345016.db2.gz XUCKZKROMYCMEJ-UHFFFAOYSA-N 0 0 238.287 0.930 10 0 BCAERN O=S(=O)(CCCO)N1CCCCCC1 ZINC000057514252 182888336 /nfs/dbraw/zinc/88/83/36/182888336.db2.gz XESSGQVHVFSJJZ-UHFFFAOYSA-N 0 0 221.322 0.575 10 0 BCAERN CCCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178724045 134310531 /nfs/dbraw/zinc/31/05/31/134310531.db2.gz PGGVQIXIRGVLQW-SECBINFHSA-N 0 0 200.282 0.673 10 0 BCAERN CNC(=O)[C@H](NC(=O)CCOC(C)C)C(C)C ZINC000178714604 134310542 /nfs/dbraw/zinc/31/05/42/134310542.db2.gz KBGDVFFCDIPWBJ-LLVKDONJSA-N 0 0 244.335 0.688 10 0 BCAERN CCNC(=O)c1cccnc1N1CCN(C)CC1 ZINC000033756148 535449920 /nfs/dbraw/zinc/44/99/20/535449920.db2.gz KCRYVRIFQJRTDD-UHFFFAOYSA-N 0 0 248.330 0.583 10 0 in-vitro BCAERN O=S1(=O)CCN[C@H](c2ccc(F)cc2)C1 ZINC000070674885 182909963 /nfs/dbraw/zinc/90/99/63/182909963.db2.gz VLEFAFSKYBLLOF-JTQLQIEISA-N 0 0 229.276 0.885 10 0 BCAERN O=S1(=O)CC[C@H](Nc2cccc(F)n2)C1 ZINC000040711928 182912819 /nfs/dbraw/zinc/91/28/19/182912819.db2.gz NVXOPAWHWQNEEE-ZETCQYMHSA-N 0 0 230.264 0.820 10 0 BCAERN CCN(CCC1CC1)C(=O)[C@H]1CNC(=O)C1 ZINC000354866273 169822482 /nfs/dbraw/zinc/82/24/82/169822482.db2.gz SNUPXTMWMFZASI-SNVBAGLBSA-N 0 0 224.304 0.771 10 0 BCAERN CCCCS(=O)(=O)NC(C)(C)C(N)=S ZINC000040350105 168925360 /nfs/dbraw/zinc/92/53/60/168925360.db2.gz HLDUEXQPTGPVAD-UHFFFAOYSA-N 0 0 238.378 0.771 10 0 BCAERN O=c1[nH]c(CN2CC(O)C2)nc2ccccc21 ZINC000071214447 183009576 /nfs/dbraw/zinc/00/95/76/183009576.db2.gz YPGUBOCVSCGBSS-UHFFFAOYSA-N 0 0 231.255 0.100 10 0 BCAERN O=c1nc(O)nc(Cc2ccccc2)s1 ZINC000003612466 183009830 /nfs/dbraw/zinc/00/98/30/183009830.db2.gz PREWKURSUZZSQV-UHFFFAOYSA-N 0 0 220.253 0.782 10 0 BCAERN OC1(C2CC2)CN(Cc2nnc3n2CCCC3)C1 ZINC000217322902 183015478 /nfs/dbraw/zinc/01/54/78/183015478.db2.gz GVGJIPXJKUDOPP-UHFFFAOYSA-N 0 0 248.330 0.571 10 0 BCAERN OCCNc1nc(Cl)nc(-n2ccnc2)n1 ZINC000061535856 183080747 /nfs/dbraw/zinc/08/07/47/183080747.db2.gz JONNGIIRHZAVHK-UHFFFAOYSA-N 0 0 240.654 0.115 10 0 BCAERN OCCOc1ccc(CNc2nc[nH]n2)cc1 ZINC000026482010 183088503 /nfs/dbraw/zinc/08/85/03/183088503.db2.gz RCCWKOWKCNRCTH-UHFFFAOYSA-N 0 0 234.259 0.788 10 0 BCAERN OCC[C@@H](O)[C@@H]1COc2ccccc2O1 ZINC000095078864 183090544 /nfs/dbraw/zinc/09/05/44/183090544.db2.gz SAFKLHDTRITDAH-KCJUWKMLSA-N 0 0 210.229 0.570 10 0 BCAERN OC[C@@H](O)CNc1ccc2c(c1)CCC2 ZINC000037877633 183111862 /nfs/dbraw/zinc/11/18/62/183111862.db2.gz CLLBYWIYKVQBMC-LBPRGKRZSA-N 0 0 207.273 0.940 10 0 BCAERN OC[C@@H](O)CSc1cncc(Cl)n1 ZINC000086659750 183112439 /nfs/dbraw/zinc/11/24/39/183112439.db2.gz ZYEOWNQXRZGAQW-RXMQYKEDSA-N 0 0 220.681 0.575 10 0 BCAERN OC[C@@H](O)COc1ccc(-c2ncc[nH]2)cc1 ZINC000039410250 183113206 /nfs/dbraw/zinc/11/32/06/183113206.db2.gz QITBVXNICZOICT-SNVBAGLBSA-N 0 0 234.255 0.809 10 0 BCAERN OC[C@@H](O)CSc1ncnc2[nH]ccc21 ZINC000267290519 183113776 /nfs/dbraw/zinc/11/37/76/183113776.db2.gz XMWIXGJKTIOPLX-ZCFIWIBFSA-N 0 0 225.273 0.403 10 0 BCAERN OC[C@@H](O)[C@H](O)Cc1c[nH]c2ccccc12 ZINC000014517355 183114659 /nfs/dbraw/zinc/11/46/59/183114659.db2.gz HGOGRPFWQNMKHP-VXGBXAGGSA-N 0 0 221.256 0.425 10 0 BCAERN CCCC[C@H](NC(=O)[C@H]([NH3+])CCOC)C(=O)[O-] ZINC000052809463 169010901 /nfs/dbraw/zinc/01/09/01/169010901.db2.gz DQMHKCZAYQAHAI-BDAKNGLRSA-N 0 0 246.307 0.110 10 0 BCAERN CCCC[C@H]1OC(=O)C(O)=C1C(=O)OCC ZINC000034850447 169015380 /nfs/dbraw/zinc/01/53/80/169015380.db2.gz WHOGIEUNBCUTTP-SFYZADRCSA-N 0 0 228.244 0.850 10 0 BCAERN OC[C@H](NCc1cn[nH]n1)c1ccccc1 ZINC000284001527 183141416 /nfs/dbraw/zinc/14/14/16/183141416.db2.gz NGAOLHDNLQSMEO-NSHDSACASA-N 0 0 218.260 0.628 10 0 BCAERN OC[C@H](O)CNc1ccc(F)c(F)c1F ZINC000077549013 183143550 /nfs/dbraw/zinc/14/35/50/183143550.db2.gz VJZHDYZYTQIXMG-RXMQYKEDSA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@H](O)CNc1cccc(F)c1F ZINC000077558498 183144481 /nfs/dbraw/zinc/14/44/81/183144481.db2.gz POKZILPWGYPAFA-ZCFIWIBFSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H]1CN(Cc2cncs2)CCO1 ZINC000157712814 183127541 /nfs/dbraw/zinc/12/75/41/183127541.db2.gz FEPLKMSERGFABM-QMMMGPOBSA-N 0 0 214.290 0.336 10 0 BCAERN CCCCn1cnc2c(nnc3ccnn32)c1=O ZINC000072449671 169037004 /nfs/dbraw/zinc/03/70/04/169037004.db2.gz SIQHJECMJNSGKB-UHFFFAOYSA-N 0 0 244.258 0.634 10 0 BCAERN OC[C@H]1CN(CCCCCF)CCO1 ZINC000336674275 183154819 /nfs/dbraw/zinc/15/48/19/183154819.db2.gz BCEMYRLUWMWQQD-SNVBAGLBSA-N 0 0 205.273 0.819 10 0 BCAERN OC[C@H]1CN(CCc2ccccn2)CCO1 ZINC000086831703 183154854 /nfs/dbraw/zinc/15/48/54/183154854.db2.gz KPOXAYPLPZRQTA-GFCCVEGCSA-N 0 0 222.288 0.317 10 0 BCAERN CCCCn1nnnc1[C@H]1CCOC1=O ZINC000084669631 169041420 /nfs/dbraw/zinc/04/14/20/169041420.db2.gz DDLIQJLJCNWEBD-SSDOTTSWSA-N 0 0 210.237 0.504 10 0 BCAERN O[C@@H](Cc1nc(-c2cnccn2)no1)C(F)F ZINC000104052848 183184285 /nfs/dbraw/zinc/18/42/85/183184285.db2.gz PWQPAHMFWWBSCJ-LURJTMIESA-N 0 0 242.185 0.695 10 0 BCAERN OCc1ccnc(NC[C@H]2CCC[C@@H]2O)n1 ZINC000309664132 183169184 /nfs/dbraw/zinc/16/91/84/183169184.db2.gz ZPIQPMCRZYZKDH-SCZZXKLOSA-N 0 0 223.276 0.542 10 0 BCAERN O[C@@H]1CCC[C@H]1n1cnc2cncnc21 ZINC000001667415 183197538 /nfs/dbraw/zinc/19/75/38/183197538.db2.gz ALNZAMNUNABSQB-RKDXNWHRSA-N 0 0 204.233 0.912 10 0 BCAERN O[C@H](Cc1nc(-c2ncccn2)no1)C(F)F ZINC000104070022 183228231 /nfs/dbraw/zinc/22/82/31/183228231.db2.gz HJACPPOYMHTPHQ-RXMQYKEDSA-N 0 0 242.185 0.695 10 0 BCAERN CCCN(C)c1ncc(N)cc1C(N)=O ZINC000042138930 169090056 /nfs/dbraw/zinc/09/00/56/169090056.db2.gz RMLULEPJCFUHGZ-UHFFFAOYSA-N 0 0 208.265 0.609 10 0 BCAERN O[C@@H]1C=CO[C@@H](COCc2ccccc2)[C@H]1O ZINC000098091910 183213005 /nfs/dbraw/zinc/21/30/05/183213005.db2.gz RHDGBCAJRWMYHR-AGIUHOORSA-N 0 0 236.267 0.838 10 0 BCAERN CCC[N@H+](CC(=O)[O-])[C@H]1CCC[C@@H]1O ZINC000038021992 169099258 /nfs/dbraw/zinc/09/92/58/169099258.db2.gz ZCEVITVSZCBKGT-IUCAKERBSA-N 0 0 201.266 0.696 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H](O)[C@H]1C ZINC000306660253 170614490 /nfs/dbraw/zinc/61/44/90/170614490.db2.gz MOHROBWXIXHVFQ-SFYZADRCSA-N 0 0 207.295 0.181 10 0 BCAERN CCCN(CC(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000353860935 169108821 /nfs/dbraw/zinc/10/88/21/169108821.db2.gz HLRDCRSSSQCXEE-SSDOTTSWSA-N 0 0 234.246 0.626 10 0 BCAERN O[C@H]1CCN(c2cncc(Br)n2)C1 ZINC000044117906 183241469 /nfs/dbraw/zinc/24/14/69/183241469.db2.gz CRBPCLGXNJYCPS-LURJTMIESA-N 0 0 244.092 0.810 10 0 BCAERN O[C@H]1CN(Cc2nc(C3CC3)cs2)C[C@@H]1O ZINC000328601816 183244153 /nfs/dbraw/zinc/24/41/53/183244153.db2.gz GDTUMRGOOIOBEU-UWVGGRQHSA-N 0 0 240.328 0.558 10 0 BCAERN CCCN(CC1CC1)C(=O)C1=NNC(=O)CC1 ZINC000035132810 169135561 /nfs/dbraw/zinc/13/55/61/169135561.db2.gz UBGNBWFIOZBMRW-UHFFFAOYSA-N 0 0 237.303 0.901 10 0 BCAERN CCCN(CCO)C(=O)c1oncc1C ZINC000085502454 169165254 /nfs/dbraw/zinc/16/52/54/169165254.db2.gz RPEKVKPZWDANQC-UHFFFAOYSA-N 0 0 212.249 0.828 10 0 BCAERN c1cc(-c2nccnn2)nc(-c2nccnn2)c1 ZINC000038977038 183331697 /nfs/dbraw/zinc/33/16/97/183331697.db2.gz PSTDUOXXYPXDEG-UHFFFAOYSA-N 0 0 237.226 0.786 10 0 BCAERN S=C(NCc1cccnc1)N1CCOCC1 ZINC000035279966 183310911 /nfs/dbraw/zinc/31/09/11/183310911.db2.gz GWUNWJXCWOFAKG-UHFFFAOYSA-N 0 0 237.328 0.788 10 0 BCAERN CCCNC(=O)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124369228 169225296 /nfs/dbraw/zinc/22/52/96/169225296.db2.gz GVCZQHVYSXAWRD-IUCAKERBSA-N 0 0 228.292 0.196 10 0 BCAERN CCCNC(=O)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124369551 169225433 /nfs/dbraw/zinc/22/54/33/169225433.db2.gz GVCZQHVYSXAWRD-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCNC(=O)C[NH2+][C@@H](CCC)C(=O)[O-] ZINC000036839300 169226877 /nfs/dbraw/zinc/22/68/77/169226877.db2.gz VZUWHPAVBOPGEO-QMMMGPOBSA-N 0 0 216.281 0.356 10 0 BCAERN CCCNC(=O)CNc1cc(C)cc2ncnn21 ZINC000035047987 169230744 /nfs/dbraw/zinc/23/07/44/169230744.db2.gz VXUQOSWZAXIBOZ-UHFFFAOYSA-N 0 0 247.302 0.976 10 0 BCAERN CCCNC(=O)COc1cccnc1N ZINC000020483708 169232036 /nfs/dbraw/zinc/23/20/36/169232036.db2.gz DDDICFVYZAIJQQ-UHFFFAOYSA-N 0 0 209.249 0.569 10 0 BCAERN CCCNC(=O)CN(C)C(=O)c1cccc(N)c1 ZINC000037799316 169217839 /nfs/dbraw/zinc/21/78/39/169217839.db2.gz YRMDLXZIDBCSGK-UHFFFAOYSA-N 0 0 249.314 0.867 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000037799311 169217842 /nfs/dbraw/zinc/21/78/42/169217842.db2.gz YGWTWZXAYDBWLG-JTQLQIEISA-N 0 0 241.335 0.113 10 0 BCAERN c1cc(NCCN2CCOCC2)ncn1 ZINC000040863000 183357505 /nfs/dbraw/zinc/35/75/05/183357505.db2.gz NTYSBAOEQGJBLT-UHFFFAOYSA-N 0 0 208.265 0.221 10 0 BCAERN CCCNC1=NS(=O)(=O)c2cnccc2N1 ZINC000100859916 169256020 /nfs/dbraw/zinc/25/60/20/169256020.db2.gz YORFMVVTMLIVJL-UHFFFAOYSA-N 0 0 240.288 0.551 10 0 BCAERN CCCNC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000307081161 169234369 /nfs/dbraw/zinc/23/43/69/169234369.db2.gz STDWGQCPDPXSIV-DTWKUNHWSA-N 0 0 200.282 0.951 10 0 BCAERN CCCNC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000171864907 169238154 /nfs/dbraw/zinc/23/81/54/169238154.db2.gz OTJSZNUGCMMRHJ-MRVPVSSYSA-N 0 0 223.280 0.302 10 0 BCAERN CCCNC(=O)Nc1cnn(CC(=O)OC)c1 ZINC000038030584 169240703 /nfs/dbraw/zinc/24/07/03/169240703.db2.gz UNXUOAUBEWQYMT-UHFFFAOYSA-N 0 0 240.263 0.588 10 0 BCAERN CCCNC(=O)[C@H](NC(N)=O)[C@H](C)CC ZINC000058164962 169248819 /nfs/dbraw/zinc/24/88/19/169248819.db2.gz ZMSXQIBDFCXSIN-HTQZYQBOSA-N 0 0 215.297 0.596 10 0 BCAERN CCCNC(=O)c1[nH]cnc1C(=O)OC ZINC000238246125 169250039 /nfs/dbraw/zinc/25/00/39/169250039.db2.gz KEWBPSJNWRPTQU-UHFFFAOYSA-N 0 0 211.221 0.336 10 0 BCAERN CCC[NH2+][C@@]1(C(N)=O)CCCSC1 ZINC000061590442 169284136 /nfs/dbraw/zinc/28/41/36/169284136.db2.gz VXSMAJUBYUEGOO-VIFPVBQESA-N 0 0 202.323 0.737 10 0 BCAERN CCCOCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345474704 169304233 /nfs/dbraw/zinc/30/42/33/169304233.db2.gz NZKMMOVCCHVHKA-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN CCCOCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337795366 169306745 /nfs/dbraw/zinc/30/67/45/169306745.db2.gz VUSYZLHQOGIBEG-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCOCCOC[C@H](NC(C)C)C(=O)OC ZINC000104230227 169309770 /nfs/dbraw/zinc/30/97/70/169309770.db2.gz XUFFVRRJDIYYNP-NSHDSACASA-N 0 0 247.335 0.969 10 0 BCAERN CCCNc1nc(Cl)nc(-n2cncn2)n1 ZINC000061535923 169296208 /nfs/dbraw/zinc/29/62/08/169296208.db2.gz VEQQIRDELOVIOC-UHFFFAOYSA-N 0 0 239.670 0.928 10 0 BCAERN CCCS(=O)(=O)c1nc(N)ns1 ZINC000034849668 169335210 /nfs/dbraw/zinc/33/52/10/169335210.db2.gz MQVFMPSYSJEBPA-UHFFFAOYSA-N 0 0 207.280 0.304 10 0 BCAERN CCC[C@@H](C)NC(=O)C[N@H+](C)C[C@@H](C)C(=O)[O-] ZINC000042705921 169367060 /nfs/dbraw/zinc/36/70/60/169367060.db2.gz ARAACBYSZDLBCF-NXEZZACHSA-N 0 0 244.335 0.944 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028001900 169368740 /nfs/dbraw/zinc/36/87/40/169368740.db2.gz PUEZOSRCZGUCIS-RQJHMYQMSA-N 0 0 202.254 0.093 10 0 BCAERN CCC[C@@H](C)Nc1c(N)n(C)c(=O)[nH]c1=O ZINC000037486410 169371605 /nfs/dbraw/zinc/37/16/05/169371605.db2.gz HHVNJBZFVUKYPY-ZCFIWIBFSA-N 0 0 226.280 0.256 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CC[C@@H](C(=O)[O-])C1 ZINC000062135780 169388533 /nfs/dbraw/zinc/38/85/33/169388533.db2.gz QQMRBYGOBTYWMN-HTQZYQBOSA-N 0 0 214.265 0.047 10 0 BCAERN Cc1cnc([C@H](C)NCCN2CCOCC2)o1 ZINC000220881533 134316824 /nfs/dbraw/zinc/31/68/24/134316824.db2.gz AWTSJVUZHGKTLJ-NSHDSACASA-N 0 0 239.319 0.966 10 0 BCAERN CC[C@@H]1CC[C@@H](C)N1C(=O)[C@@H]1CNC(=O)C1 ZINC000221226081 134322571 /nfs/dbraw/zinc/32/25/71/134322571.db2.gz HDPNYDIQIMQRQR-KXUCPTDWSA-N 0 0 224.304 0.912 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1O ZINC000221217371 134322580 /nfs/dbraw/zinc/32/25/80/134322580.db2.gz KZOTYDMHSKBVRF-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NCC1CCC1)C(=O)[O-] ZINC000185029044 169399474 /nfs/dbraw/zinc/39/94/74/169399474.db2.gz MSSBGONLIREGIH-SNVBAGLBSA-N 0 0 242.319 0.746 10 0 BCAERN CCC[C@@H]([NH2+]CCCN1CCOCC1)C(=O)[O-] ZINC000127308690 169399528 /nfs/dbraw/zinc/39/95/28/169399528.db2.gz QBCJUINPIQHPHA-LLVKDONJSA-N 0 0 244.335 0.552 10 0 BCAERN CC(C)(C)OC(=O)N1CCC(=O)[C@@H](N)C1 ZINC000082371115 166645211 /nfs/dbraw/zinc/64/52/11/166645211.db2.gz CWPKANIQLBZAMM-ZETCQYMHSA-N 0 0 214.265 0.524 10 0 BCAERN CC(C)(C)OC(=O)N1CCOC[C@H]1C(N)=S ZINC000098113593 166650954 /nfs/dbraw/zinc/65/09/54/166650954.db2.gz RFPPICGQVBEXDH-ZETCQYMHSA-N 0 0 246.332 0.908 10 0 BCAERN C[C@@H](C(F)(F)F)S(=O)(=O)N(C)C ZINC000182355267 134344529 /nfs/dbraw/zinc/34/45/29/134344529.db2.gz UJKXFMXRKXPKKJ-BYPYZUCNSA-N 0 0 205.201 0.829 10 0 BCAERN CCN(CC)C(=O)N[C@@H]1CCC[C@H]1O ZINC000170275440 535457638 /nfs/dbraw/zinc/45/76/38/535457638.db2.gz LTYDQLPSXKCZLP-RKDXNWHRSA-N 0 0 200.282 0.951 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@H]1CCNO1 ZINC000039091364 166662087 /nfs/dbraw/zinc/66/20/87/166662087.db2.gz BOISPEGIIMDJJW-ZETCQYMHSA-N 0 0 202.254 0.805 10 0 BCAERN CCCn1c(N)c(NC2CC2)c(=O)[nH]c1=O ZINC000037486812 169614580 /nfs/dbraw/zinc/61/45/80/169614580.db2.gz JWHQYXSNRAQHMC-UHFFFAOYSA-N 0 0 224.264 0.103 10 0 BCAERN CCN(C(=O)c1nc(N)n[nH]1)C1CCCC1 ZINC000055164885 169662578 /nfs/dbraw/zinc/66/25/78/169662578.db2.gz LLULFNLAUOGORL-UHFFFAOYSA-N 0 0 223.280 0.792 10 0 BCAERN COCC(=O)NC1CN(C(=O)[C@@H](C)C(C)C)C1 ZINC000185266929 134375982 /nfs/dbraw/zinc/37/59/82/134375982.db2.gz RHGOOSSLZFKDHG-VIFPVBQESA-N 0 0 242.319 0.252 10 0 BCAERN OC[C@@H](O)CSCc1cn2ccsc2n1 ZINC000131829906 383869307 /nfs/dbraw/zinc/86/93/07/383869307.db2.gz MFJXASALEYHEJZ-MRVPVSSYSA-N 0 0 244.341 0.982 10 0 BCAERN COc1c(C(=O)N[C@H]2C[C@H]2C)c(C)nn1C ZINC000112285665 383908633 /nfs/dbraw/zinc/90/86/33/383908633.db2.gz MCQFVPFHUJUBQP-SVRRBLITSA-N 0 0 223.276 0.875 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2cc[nH]n2)C1 ZINC000112283813 383910032 /nfs/dbraw/zinc/91/00/32/383910032.db2.gz KLTORBKFTRAWNS-MRVPVSSYSA-N 0 0 237.259 0.435 10 0 BCAERN CO[C@@]1(C(=O)N[C@H]2CC[C@H](O)CC2)CCOC1 ZINC000402375713 533020299 /nfs/dbraw/zinc/02/02/99/533020299.db2.gz ISOMYUOYBQMBIK-NHCYSSNCSA-N 0 0 243.303 0.212 10 0 BCAERN Cc1cnn(C[C@H]2CN(C(=O)C3CC3)CCO2)c1 ZINC000112062412 383894274 /nfs/dbraw/zinc/89/42/74/383894274.db2.gz YIDIQTIWKLHNPT-GFCCVEGCSA-N 0 0 249.314 0.829 10 0 BCAERN CN(C)C[C@@H](NS(C)(=O)=O)c1ccccc1 ZINC000070247556 383896813 /nfs/dbraw/zinc/89/68/13/383896813.db2.gz SKGVZQCRQQKARL-LLVKDONJSA-N 0 0 242.344 0.839 10 0 BCAERN C[C@@H]1CN=C(C(=O)N(CCO)c2ccccc2)N1 ZINC000256029714 383899398 /nfs/dbraw/zinc/89/93/98/383899398.db2.gz DBRZUYPBHLOUCB-SNVBAGLBSA-N 0 0 247.298 0.402 10 0 BCAERN O=C(Nc1ccc(O)cc1)C1=NCCN1 ZINC000256029907 383900891 /nfs/dbraw/zinc/90/08/91/383900891.db2.gz FOIHTTMNJPVWOV-UHFFFAOYSA-N 0 0 205.217 0.332 10 0 BCAERN CN(C[C@H](O)c1ccccc1)C(=O)C1=NCCN1 ZINC000256029884 383901052 /nfs/dbraw/zinc/90/10/52/383901052.db2.gz FEPANNQXLVYXBF-NSHDSACASA-N 0 0 247.298 0.180 10 0 BCAERN O=C(Nc1cccc(O)c1)C1=NCCN1 ZINC000256030657 383901174 /nfs/dbraw/zinc/90/11/74/383901174.db2.gz QZJBCBONENELRL-UHFFFAOYSA-N 0 0 205.217 0.332 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCc3ncnn3C2)[nH]n1 ZINC000112648520 383937387 /nfs/dbraw/zinc/93/73/87/383937387.db2.gz MRCLGFAZFZWWOI-QMMMGPOBSA-N 0 0 246.274 0.054 10 0 BCAERN CCCCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112649103 383938470 /nfs/dbraw/zinc/93/84/70/383938470.db2.gz RHZDJVGIYOYZTR-SECBINFHSA-N 0 0 222.292 0.899 10 0 BCAERN Cc1c(C(=O)NC[C@@H]2CCC[C@@H]2O)cnn1C ZINC000089160345 383939397 /nfs/dbraw/zinc/93/93/97/383939397.db2.gz DWDJRIRFLXIVSO-ONGXEEELSA-N 0 0 237.303 0.619 10 0 BCAERN O=C(Nc1ccc(Cl)nc1)[C@@H]1CNC(=O)C1 ZINC000112749844 383948900 /nfs/dbraw/zinc/94/89/00/383948900.db2.gz UPRNKPOCNGQHRE-LURJTMIESA-N 0 0 239.662 0.810 10 0 BCAERN Cc1[nH]c(=O)c2c(c1Br)C(=O)NC2 ZINC000089212259 383948884 /nfs/dbraw/zinc/94/88/84/383948884.db2.gz CRKIKKGIUCCBOF-UHFFFAOYSA-N 0 0 243.060 0.689 10 0 BCAERN O=C1CC[C@H]2NC(=O)[C@@H](Cc3ccccc3)N12 ZINC000027422184 383960534 /nfs/dbraw/zinc/96/05/34/383960534.db2.gz OBRJNCVNOYGTEH-MNOVXSKESA-N 0 0 230.267 0.676 10 0 BCAERN Nc1nc2c(-c3cccnc3)nccn2n1 ZINC000112959666 383960962 /nfs/dbraw/zinc/96/09/62/383960962.db2.gz YCICLCAKOACYCD-UHFFFAOYSA-N 0 0 212.216 0.769 10 0 BCAERN COCc1noc(C[C@@H](O)C(C)C)n1 ZINC000070999418 383967915 /nfs/dbraw/zinc/96/79/15/383967915.db2.gz SOXPWRFBAHTBQB-SSDOTTSWSA-N 0 0 200.238 0.775 10 0 BCAERN [NH3+][C@@H](Cc1ncnc2ccccc21)C(=O)[O-] ZINC000068591654 384001693 /nfs/dbraw/zinc/00/16/93/384001693.db2.gz BMPJQRDVKYHXNB-QMMMGPOBSA-N 0 0 217.228 0.584 10 0 BCAERN O=C(c1cn[nH]n1)N1CCCC[C@@H]1c1cn[nH]c1 ZINC000113892805 384010956 /nfs/dbraw/zinc/01/09/56/384010956.db2.gz VTZCVAUNUXFHCY-SNVBAGLBSA-N 0 0 246.274 0.895 10 0 BCAERN O=C1NCCC[C@H]1Nc1cccc(F)n1 ZINC000050398473 384014658 /nfs/dbraw/zinc/01/46/58/384014658.db2.gz XFIIKBSIYWALAC-SSDOTTSWSA-N 0 0 209.224 0.911 10 0 BCAERN C[C@@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@H]1O ZINC000003872286 384032283 /nfs/dbraw/zinc/03/22/83/384032283.db2.gz FFHPXOJTVQDVMO-RRKCRQDMSA-N 0 0 235.247 0.077 10 0 BCAERN CCN(CC)C(=O)[C@H](CC(C)C)NC(N)=O ZINC000070237272 384090383 /nfs/dbraw/zinc/09/03/83/384090383.db2.gz WJGXFFZLKKAXJL-VIFPVBQESA-N 0 0 229.324 0.938 10 0 BCAERN CON(C)C(=O)c1ccnc(SC)n1 ZINC000090556475 384059930 /nfs/dbraw/zinc/05/99/30/384059930.db2.gz CLGXFZSMXWRVQL-UHFFFAOYSA-N 0 0 213.262 0.832 10 0 BCAERN CCOc1c(C#N)ccc(C(N)=O)c1C=O ZINC000575645616 384091002 /nfs/dbraw/zinc/09/10/02/384091002.db2.gz RDPJYVUAOYWBPN-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CCOc1ccc(S(N)(=O)=O)s1 ZINC000039099529 384103259 /nfs/dbraw/zinc/10/32/59/384103259.db2.gz HSCMOJBCRFZUGZ-UHFFFAOYSA-N 0 0 207.276 0.794 10 0 BCAERN CC(=O)c1cc(C[C@H]([NH3+])C(=O)[O-])ccc1O ZINC000005167538 384104503 /nfs/dbraw/zinc/10/45/03/384104503.db2.gz QORSWSUKHPLZDP-VIFPVBQESA-N 0 0 223.228 0.549 10 0 in-vitro BCAERN Nc1nc(CSc2ncccn2)cc(=O)[nH]1 ZINC000072417265 384134715 /nfs/dbraw/zinc/13/47/15/384134715.db2.gz NIBIKDYPFHYCJC-UHFFFAOYSA-N 0 0 235.272 0.434 10 0 BCAERN C[C@H](NCC(=O)N(C)C)c1nccs1 ZINC000070634411 384127550 /nfs/dbraw/zinc/12/75/50/384127550.db2.gz HZUGIUGOPTYSCR-ZETCQYMHSA-N 0 0 213.306 0.882 10 0 BCAERN CN(CCC[C@@H](O)c1ccc[n+]([O-])c1)N=O ZINC000005965557 384141061 /nfs/dbraw/zinc/14/10/61/384141061.db2.gz DKBKTKUNVONEGX-SNVBAGLBSA-N 0 0 225.248 0.747 10 0 endogenous,in-man BCAERN O=S(=O)(NO)c1cccc2cccnc21 ZINC000006095038 384145465 /nfs/dbraw/zinc/14/54/65/384145465.db2.gz JFTDZIDCQPHSCN-UHFFFAOYSA-N 0 0 224.241 0.902 10 0 BCAERN CC(C)(C)/C=C/C(=O)N1CCOC[C@@H]1C(N)=O ZINC000091782853 384145566 /nfs/dbraw/zinc/14/55/66/384145566.db2.gz UMHQGHJQYLJLKT-XNPJLODASA-N 0 0 240.303 0.301 10 0 BCAERN Cc1cnn(CCNC(=O)N2CCOCC2)c1 ZINC000117951572 384185315 /nfs/dbraw/zinc/18/53/15/384185315.db2.gz BAKHIUWPROIOKZ-UHFFFAOYSA-N 0 0 238.291 0.233 10 0 BCAERN CC1(C)Cc2nc(N)sc2C(O)(O)C1 ZINC000071863909 384183375 /nfs/dbraw/zinc/18/33/75/384183375.db2.gz ACXZPVOBDJPJAH-UHFFFAOYSA-N 0 0 214.290 0.835 10 0 BCAERN O=C(Nc1ccccc1)[C@@H]1COC(=O)N1 ZINC000062634862 384183740 /nfs/dbraw/zinc/18/37/40/384183740.db2.gz JETROLMJAIWCBC-QMMMGPOBSA-N 0 0 206.201 0.734 10 0 BCAERN O=C1C=CC(=O)N1c1ccc(CO)cc1 ZINC000072236115 384202535 /nfs/dbraw/zinc/20/25/35/384202535.db2.gz VLOGBEWQXSVORU-UHFFFAOYSA-N 0 0 203.197 0.608 10 0 BCAERN CCOCCNC(=O)NCCn1cc(C)cn1 ZINC000118057793 384189220 /nfs/dbraw/zinc/18/92/20/384189220.db2.gz JZABBFPCUWSTIR-UHFFFAOYSA-N 0 0 240.307 0.527 10 0 BCAERN C/C=C\CNC(=O)[C@]1(OCC)CCOC1 ZINC000401891652 384230468 /nfs/dbraw/zinc/23/04/68/384230468.db2.gz HRQKYXHULWQYRU-MZBZXASESA-N 0 0 213.277 0.874 10 0 BCAERN Cc1cnn(CCNC(=O)Cc2cc(C)[nH]n2)c1 ZINC000119086991 384233760 /nfs/dbraw/zinc/23/37/60/384233760.db2.gz CLIDQSDJJMTNQL-UHFFFAOYSA-N 0 0 247.302 0.582 10 0 BCAERN c1c[nH]c(CN2CCC[C@H](Cn3ccnn3)C2)n1 ZINC000118946207 384218646 /nfs/dbraw/zinc/21/86/46/384218646.db2.gz PRSZWNOOKSKEEQ-NSHDSACASA-N 0 0 246.318 0.913 10 0 BCAERN Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1C=O ZINC000072481961 384222601 /nfs/dbraw/zinc/22/26/01/384222601.db2.gz JLDZUPVPIFNZKH-UHFFFAOYSA-N 0 0 235.287 0.523 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000282302280 384228722 /nfs/dbraw/zinc/22/87/22/384228722.db2.gz ZDIBMNWDVRPJKI-IONNQARKSA-N 0 0 249.270 0.184 10 0 BCAERN Cc1cc(CC(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]n1 ZINC000132669212 384243513 /nfs/dbraw/zinc/24/35/13/384243513.db2.gz IKDFRYNBGRGEHA-NXEZZACHSA-N 0 0 237.303 0.896 10 0 BCAERN Cc1nnc([C@H]2CN(CCCCO)CCO2)[nH]1 ZINC000173683094 384249285 /nfs/dbraw/zinc/24/92/85/384249285.db2.gz HUBVZQAMKHTAPR-SNVBAGLBSA-N 0 0 240.307 0.259 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000158654360 384254090 /nfs/dbraw/zinc/25/40/90/384254090.db2.gz JXFWPDNTQJEOIJ-SCZZXKLOSA-N 0 0 236.271 0.293 10 0 BCAERN C[C@@H](O)CCNC(=O)c1ccc(Cl)nn1 ZINC000082994218 384273525 /nfs/dbraw/zinc/27/35/25/384273525.db2.gz YLPLQEBVCOACSM-ZCFIWIBFSA-N 0 0 229.667 0.631 10 0 BCAERN O=C1N[C@H](c2ccc(F)cc2)N2CCOC[C@H]12 ZINC000093884107 384275374 /nfs/dbraw/zinc/27/53/74/384275374.db2.gz SCQLDIYCGVWNMV-MNOVXSKESA-N 0 0 236.246 0.655 10 0 BCAERN CN[C@@H](CC[C@@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000012506619 384322503 /nfs/dbraw/zinc/32/25/03/384322503.db2.gz VFVDDEWOIORIBQ-UHNVWZDZSA-N 0 0 214.187 0.329 10 0 BCAERN CCO[C@]1(C(=O)N2C[C@H](O)[C@@H](C)C2)CCOC1 ZINC000401944897 384316970 /nfs/dbraw/zinc/31/69/70/384316970.db2.gz VKUCGIXJCOQSKU-JBLDHEPKSA-N 0 0 243.303 0.021 10 0 BCAERN O=C1N[C@@H](c2cccs2)N2CCOC[C@@H]12 ZINC000093885524 384280561 /nfs/dbraw/zinc/28/05/61/384280561.db2.gz TZOSBRGIKKQVRR-IONNQARKSA-N 0 0 224.285 0.577 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)C[C@@H]1CCCO1 ZINC000083154061 384287441 /nfs/dbraw/zinc/28/74/41/384287441.db2.gz TWBNKKDZFGJFTK-VIFPVBQESA-N 0 0 249.332 0.310 10 0 BCAERN CC1(C)CCCN(C(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000643645958 384290262 /nfs/dbraw/zinc/29/02/62/384290262.db2.gz SGULHEVGUCELIL-NSHDSACASA-N 0 0 240.347 0.871 10 0 BCAERN COC(C)(C)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000335476816 384295450 /nfs/dbraw/zinc/29/54/50/384295450.db2.gz YTULONLLAGQKOF-DTWKUNHWSA-N 0 0 215.293 0.783 10 0 BCAERN [NH3+]CCS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000011896438 384302019 /nfs/dbraw/zinc/30/20/19/384302019.db2.gz HPUSTUHAXXCQJR-UHFFFAOYSA-N 0 0 243.284 0.190 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@H]1C[NH2+]CCO1 ZINC000075772295 384336960 /nfs/dbraw/zinc/33/69/60/384336960.db2.gz CSBAYRDPGXSOBY-DTWKUNHWSA-N 0 0 230.308 0.888 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC2CC2)C1 ZINC000308836083 384338752 /nfs/dbraw/zinc/33/87/52/384338752.db2.gz LICKTNBUNXIDHA-ZJUUUORDSA-N 0 0 213.277 0.395 10 0 BCAERN CSc1nccnc1CN1CC(CO)C1 ZINC000095076757 384352290 /nfs/dbraw/zinc/35/22/90/384352290.db2.gz LMZUKQAMXSQXMY-UHFFFAOYSA-N 0 0 225.317 0.623 10 0 BCAERN OC[C@H]1CCCCN1c1ncc(F)cn1 ZINC000095078471 384354795 /nfs/dbraw/zinc/35/47/95/384354795.db2.gz XCHXTRCXZFCWQX-SECBINFHSA-N 0 0 211.240 0.967 10 0 BCAERN O=C([O-])[C@@H]1CN(c2nc3ccccc3o2)CC[NH2+]1 ZINC000095078166 384355043 /nfs/dbraw/zinc/35/50/43/384355043.db2.gz VLZHDYXPMMUXNN-VIFPVBQESA-N 0 0 247.254 0.691 10 0 BCAERN O=C(CN1CCC(CO)CC1)c1ccccn1 ZINC000095078669 384355096 /nfs/dbraw/zinc/35/50/96/384355096.db2.gz NPGZURRSDQQWMP-UHFFFAOYSA-N 0 0 234.299 0.969 10 0 BCAERN NC[C@@H]([NH3+])c1c[nH]c2c1cccc2C(=O)[O-] ZINC000044470269 384332646 /nfs/dbraw/zinc/33/26/46/384332646.db2.gz GDULGVCIPWORHX-SECBINFHSA-N 0 0 219.244 0.825 10 0 BCAERN Cc1nc(N)nc(N2C[C@@H](C)O[C@H](C)C2)n1 ZINC000304500694 384334817 /nfs/dbraw/zinc/33/48/17/384334817.db2.gz QGNXOQATUTVPDC-RNFRBKRXSA-N 0 0 223.280 0.376 10 0 BCAERN CCCS(=O)(=O)NCC1CC(O)C1 ZINC000084448384 384396972 /nfs/dbraw/zinc/39/69/72/384396972.db2.gz BASKDAZLQFAXMA-UHFFFAOYSA-N 0 0 207.295 0.087 10 0 BCAERN CO[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 ZINC000077302776 384401978 /nfs/dbraw/zinc/40/19/78/384401978.db2.gz VSLFAGQONKVTAA-MXWKQRLJSA-N 0 0 244.243 0.409 10 0 in-vitro BCAERN O=c1[nH]ccn2nc([C@H]3CCCO3)cc12 ZINC000095883531 384404539 /nfs/dbraw/zinc/40/45/39/384404539.db2.gz RFCGONYCJUVDHB-SECBINFHSA-N 0 0 205.217 0.874 10 0 BCAERN O=S(=O)(c1ccc(F)cc1)[C@@H](O)CF ZINC000095934983 384412123 /nfs/dbraw/zinc/41/21/23/384412123.db2.gz FWBYMVVNDIDWOX-MRVPVSSYSA-N 0 0 222.212 0.887 10 0 BCAERN C[C@@H](O)S(=O)(=O)c1cccc(F)c1 ZINC000095935343 384413827 /nfs/dbraw/zinc/41/38/27/384413827.db2.gz BRLWWLMRMVXVPW-LURJTMIESA-N 0 0 204.222 0.938 10 0 BCAERN CSCC(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084224047 384379210 /nfs/dbraw/zinc/37/92/10/384379210.db2.gz JGPDTSJNJXPTJA-YUMQZZPRSA-N 0 0 203.307 0.627 10 0 BCAERN O=C1CNC(=O)N1CCC1CCOCC1 ZINC000308915542 384383508 /nfs/dbraw/zinc/38/35/08/384383508.db2.gz XURSUEGZCYBREL-UHFFFAOYSA-N 0 0 212.249 0.355 10 0 BCAERN COC[C@H](C)C(=O)Nc1nc(C(N)=O)cs1 ZINC000135745522 384465295 /nfs/dbraw/zinc/46/52/95/384465295.db2.gz LMRMJBUHFLHQQT-YFKPBYRVSA-N 0 0 243.288 0.463 10 0 BCAERN COC(=O)c1cncc(N[C@H]2CCO[C@H]2C)n1 ZINC000149925541 384484393 /nfs/dbraw/zinc/48/43/93/384484393.db2.gz QMHOTUJDAIILJM-YUMQZZPRSA-N 0 0 237.259 0.853 10 0 BCAERN COC(=O)c1cncc(N[C@@H]2CCO[C@@H]2C)n1 ZINC000149924904 384484575 /nfs/dbraw/zinc/48/45/75/384484575.db2.gz QMHOTUJDAIILJM-HTQZYQBOSA-N 0 0 237.259 0.853 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CCCS2)CCOC1 ZINC000352985031 384497569 /nfs/dbraw/zinc/49/75/69/384497569.db2.gz DZFQXWWUESOGAY-MWLCHTKSSA-N 0 0 245.344 0.804 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2C(=O)NC(=O)[C@@H]2C1 ZINC000238130918 384511836 /nfs/dbraw/zinc/51/18/36/384511836.db2.gz USCALLITBKYYAE-RNFRBKRXSA-N 0 0 240.259 0.126 10 0 BCAERN CCC1(C)CN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000335705823 384486547 /nfs/dbraw/zinc/48/65/47/384486547.db2.gz BWTHHMSDXYKUNR-QMMMGPOBSA-N 0 0 210.277 0.381 10 0 BCAERN C[C@H]([NH2+][C@H]1CCCSC1)c1nnn[n-]1 ZINC000061589356 384519131 /nfs/dbraw/zinc/51/91/31/384519131.db2.gz BRQKVFQUVLJKEW-BQBZGAKWSA-N 0 0 213.310 0.746 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@@H](CO)C2)CCOC1 ZINC000353446883 384519855 /nfs/dbraw/zinc/51/98/55/384519855.db2.gz GSCZKXHYFZXIBB-ZYHUDNBSSA-N 0 0 243.303 0.023 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CCc1ccnn1C ZINC000122917781 384523462 /nfs/dbraw/zinc/52/34/62/384523462.db2.gz PASCBANGWSXABE-SCZZXKLOSA-N 0 0 207.277 0.877 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)on1 ZINC000335849425 384524094 /nfs/dbraw/zinc/52/40/94/384524094.db2.gz NVMROZCUJTUUPF-YUMQZZPRSA-N 0 0 237.259 0.380 10 0 BCAERN CSCC(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000308295155 384571674 /nfs/dbraw/zinc/57/16/74/384571674.db2.gz HSWFGGBECBLTFC-NKWVEPMBSA-N 0 0 207.270 0.281 10 0 BCAERN CNS(=O)(=O)c1cc(C)c(F)c(N)c1 ZINC000011801163 384585822 /nfs/dbraw/zinc/58/58/22/384585822.db2.gz AYDMLOBIPVGCPK-UHFFFAOYSA-N 0 0 218.253 0.624 10 0 BCAERN CCN(CCC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000354866272 384564672 /nfs/dbraw/zinc/56/46/72/384564672.db2.gz SNUPXTMWMFZASI-JTQLQIEISA-N 0 0 224.304 0.771 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H](O)C(C)(C)C)CCOC1 ZINC000356360287 384632675 /nfs/dbraw/zinc/63/26/75/384632675.db2.gz RFFBAVNQFXZLMT-BXKDBHETSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@@H](C)CO[C@H](C)CO[C@H](C)CO ZINC000100048650 384613311 /nfs/dbraw/zinc/61/33/11/384613311.db2.gz WAEVWDZKMBQDEJ-KXUCPTDWSA-N 0 0 206.282 0.824 10 0 BCAERN CC[N@@H+]1CCC[C@H]1CN(C)S(C)(=O)=O ZINC000086190364 384617842 /nfs/dbraw/zinc/61/78/42/384617842.db2.gz ANSYKNFEVJZLMK-VIFPVBQESA-N 0 0 220.338 0.362 10 0 BCAERN COC[C@@H](C)C(=O)NCCCN1CCCC1=O ZINC000103426331 384622466 /nfs/dbraw/zinc/62/24/66/384622466.db2.gz SXJBRRNMUOMQIY-SNVBAGLBSA-N 0 0 242.319 0.398 10 0 BCAERN COC(=O)[C@H](NC(=O)CC(C)=O)c1ccccc1 ZINC000050512609 384632021 /nfs/dbraw/zinc/63/20/21/384632021.db2.gz RTBXKVQLAMSPRX-GFCCVEGCSA-N 0 0 249.266 0.996 10 0 BCAERN NCc1cc(C(=O)N2CCC(=O)CC2)co1 ZINC000098096454 384593765 /nfs/dbraw/zinc/59/37/65/384593765.db2.gz HIZVXDGKOLWBJK-UHFFFAOYSA-N 0 0 222.244 0.543 10 0 BCAERN CC(C)(C)OC(=O)N1CCOC[C@@H]1C(N)=S ZINC000098113592 384593879 /nfs/dbraw/zinc/59/38/79/384593879.db2.gz RFPPICGQVBEXDH-SSDOTTSWSA-N 0 0 246.332 0.908 10 0 BCAERN CN(C)S(=O)(=O)Nc1cccc(F)n1 ZINC000162257325 384594329 /nfs/dbraw/zinc/59/43/29/384594329.db2.gz HBPQQTODSXPJBL-UHFFFAOYSA-N 0 0 219.241 0.439 10 0 BCAERN Cc1cnc(CN[C@H]2CCC(=O)N[C@H]2C)o1 ZINC000309768769 384596432 /nfs/dbraw/zinc/59/64/32/384596432.db2.gz JZBZDUOKHXJRDI-IUCAKERBSA-N 0 0 223.276 0.740 10 0 BCAERN O=C(CN1CCC(CO)CC1)c1ccc[nH]1 ZINC000050131927 384596436 /nfs/dbraw/zinc/59/64/36/384596436.db2.gz AFDGOUSNFSSIJW-UHFFFAOYSA-N 0 0 222.288 0.902 10 0 BCAERN COC(=O)[C@H](NC(N)=O)c1ccccc1 ZINC000050512044 384632201 /nfs/dbraw/zinc/63/22/01/384632201.db2.gz ZCRYFQFIOANGRQ-MRVPVSSYSA-N 0 0 208.217 0.569 10 0 BCAERN CC(C)[C@H](C)NC(=O)CNC(=O)c1ccccn1 ZINC000172502159 384598757 /nfs/dbraw/zinc/59/87/57/384598757.db2.gz VTFQTISJPCHTAG-JTQLQIEISA-N 0 0 249.314 0.972 10 0 BCAERN Nc1nc(C(=O)Nc2cnoc2)cs1 ZINC000061684959 384663359 /nfs/dbraw/zinc/66/33/59/384663359.db2.gz MWGDLRYGLXOJLO-UHFFFAOYSA-N 0 0 210.218 0.966 10 0 BCAERN COC(=O)CCc1cn2cccnc2n1 ZINC000238360338 384666883 /nfs/dbraw/zinc/66/68/83/384666883.db2.gz RGLJDWXWFNVUMG-UHFFFAOYSA-N 0 0 205.217 0.835 10 0 BCAERN COC[C@H](C)C(=O)NC[C@]1(C)CCCO1 ZINC000124515106 384649191 /nfs/dbraw/zinc/64/91/91/384649191.db2.gz DMAZQWRFILAPLV-ONGXEEELSA-N 0 0 215.293 0.954 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](O)[C@H](C)C2)CCOC1 ZINC000356778417 384651386 /nfs/dbraw/zinc/65/13/86/384651386.db2.gz LUCKSTZYSOPNMR-CKYFFXLPSA-N 0 0 243.303 0.021 10 0 BCAERN OC[C@H](O)CSCCn1cc(Cl)cn1 ZINC000312825983 384658142 /nfs/dbraw/zinc/65/81/42/384658142.db2.gz FCDYGPPUNIASOF-QMMMGPOBSA-N 0 0 236.724 0.623 10 0 BCAERN COC[C@H](C)C(=O)Nc1nnc2n1CCCC2 ZINC000162655935 384661500 /nfs/dbraw/zinc/66/15/00/384661500.db2.gz SYAULRAKCPNKOP-QMMMGPOBSA-N 0 0 238.291 0.835 10 0 BCAERN COC(=O)[C@H](C)NCc1cnn(C)c1C ZINC000086551953 384661856 /nfs/dbraw/zinc/66/18/56/384661856.db2.gz WIOABGJVRSKPPP-ZETCQYMHSA-N 0 0 211.265 0.380 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)NC(CO)CO)o1 ZINC000173465302 384683359 /nfs/dbraw/zinc/68/33/59/384683359.db2.gz WGGUQIMGPWLHED-QMMMGPOBSA-N 0 0 242.275 0.301 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccnc(Cl)c1 ZINC000185130888 384683781 /nfs/dbraw/zinc/68/37/81/384683781.db2.gz SGYZJJIWUXRHDR-NXEZZACHSA-N 0 0 242.706 0.663 10 0 BCAERN CC(C)n1ccc(CN2C[C@@H](O)C[C@@H]2CO)n1 ZINC000185137574 384685674 /nfs/dbraw/zinc/68/56/74/384685674.db2.gz HVQYGTSYBGCVAY-NEPJUHHUSA-N 0 0 239.319 0.392 10 0 BCAERN CN(C(=O)C(F)(F)F)[C@@H]1CCN(C)C1 ZINC000258894515 384690076 /nfs/dbraw/zinc/69/00/76/384690076.db2.gz ZGLBJGIMUACAAN-ZCFIWIBFSA-N 0 0 210.199 0.711 10 0 BCAERN CCONC(=O)NCCn1cc(C)cn1 ZINC000124991774 384691409 /nfs/dbraw/zinc/69/14/09/384691409.db2.gz DNIULAOMOMECTJ-UHFFFAOYSA-N 0 0 212.253 0.442 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC(F)(F)CO)O1 ZINC000183876049 384694720 /nfs/dbraw/zinc/69/47/20/384694720.db2.gz PAJLCCBFOUESMU-RNFRBKRXSA-N 0 0 223.219 0.298 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H](C)C2)CCOC1 ZINC000335372369 384700135 /nfs/dbraw/zinc/70/01/35/384700135.db2.gz VSTHHGCMJAFQJL-GXSJLCMTSA-N 0 0 213.277 0.660 10 0 BCAERN CCOCCC[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000643879528 384719840 /nfs/dbraw/zinc/71/98/40/384719840.db2.gz VAAILVJKOGUAGU-LBPRGKRZSA-N 0 0 245.319 0.979 10 0 BCAERN COC(=O)/C(=C/c1ccccc1)NC=O ZINC000021997441 384721142 /nfs/dbraw/zinc/72/11/42/384721142.db2.gz GADUKJRRWYPPEI-YFHOEESVSA-N 0 0 205.213 0.947 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2cccc(N)c2)C1 ZINC000083888783 384774637 /nfs/dbraw/zinc/77/46/37/384774637.db2.gz AMQDCFBGWSAYLB-LBPRGKRZSA-N 0 0 249.314 0.329 10 0 BCAERN C[C@H]1C[C@@H](O)C[N@H+](CC(=O)NC2CCCC2)C1 ZINC000334826639 384741931 /nfs/dbraw/zinc/74/19/31/384741931.db2.gz NSUVIDZBYLGSMS-CMPLNLGQSA-N 0 0 240.347 0.748 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H](O)C2)O1 ZINC000648156709 384748838 /nfs/dbraw/zinc/74/88/38/384748838.db2.gz XMTDWWXFBBHJOP-GWOFURMSSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H]1CN(C(=O)CCc2nnc[nH]2)C[C@H](C)O1 ZINC000176758926 384772342 /nfs/dbraw/zinc/77/23/42/384772342.db2.gz USYPQZGTZDBNBT-IUCAKERBSA-N 0 0 238.291 0.373 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CCN1C(=O)c1cccs1 ZINC000084022926 384828616 /nfs/dbraw/zinc/82/86/16/384828616.db2.gz MMQYNFHMOIEHFV-ZETCQYMHSA-N 0 0 240.284 0.247 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C[C@H]2C=CCC2)C1 ZINC000310097744 384829682 /nfs/dbraw/zinc/82/96/82/384829682.db2.gz AILAAZUHTRHABE-SDDRHHMPSA-N 0 0 239.315 0.951 10 0 BCAERN Cc1cnn(CCNc2nccn(C)c2=O)c1 ZINC000174743003 384831208 /nfs/dbraw/zinc/83/12/08/384831208.db2.gz FROQRFYRVMGNAZ-UHFFFAOYSA-N 0 0 233.275 0.397 10 0 BCAERN C[C@H]1CN(c2nccn(C)c2=O)CCS1 ZINC000174727904 384834032 /nfs/dbraw/zinc/83/40/32/384834032.db2.gz DVTFVIRRAHQYHJ-QMMMGPOBSA-N 0 0 225.317 0.722 10 0 BCAERN O=C(NCCC(F)(F)F)[C@H]1COCCN1 ZINC000083873656 384806485 /nfs/dbraw/zinc/80/64/85/384806485.db2.gz GYQNZFJXHYSCBY-ZCFIWIBFSA-N 0 0 226.198 0.043 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCCS(C)(=O)=O ZINC000077369852 384881080 /nfs/dbraw/zinc/88/10/80/384881080.db2.gz KPAUMARPTYDUEL-NXEZZACHSA-N 0 0 235.349 0.530 10 0 BCAERN CCO[C@@]1(C(=O)NCCC(C)(C)O)CCOC1 ZINC000401546547 384842656 /nfs/dbraw/zinc/84/26/56/384842656.db2.gz LZKSIVPWCREREU-LBPRGKRZSA-N 0 0 245.319 0.459 10 0 BCAERN CO[C@]1(C(=O)N(C)[C@H]2CCSC2)CCOC1 ZINC000336037603 384844308 /nfs/dbraw/zinc/84/43/08/384844308.db2.gz SBWJXOVQNAVSAS-GXSJLCMTSA-N 0 0 245.344 0.756 10 0 BCAERN CC[C@@H](NC(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)OC ZINC000236938841 384853664 /nfs/dbraw/zinc/85/36/64/384853664.db2.gz DPXKFYIXZGWQIO-BXKDBHETSA-N 0 0 242.319 0.586 10 0 BCAERN CSc1ccc(N)cc1S(N)(=O)=O ZINC000127034742 384854517 /nfs/dbraw/zinc/85/45/17/384854517.db2.gz NOGAQMIULYNUML-UHFFFAOYSA-N 0 0 218.303 0.638 10 0 BCAERN CCOCCNC(=O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000084678604 384888906 /nfs/dbraw/zinc/88/89/06/384888906.db2.gz BJJXQZZPNFPCIX-GHMZBOCLSA-N 0 0 244.335 0.248 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)C[C@@H](C)O)CCOC1 ZINC000401556176 384863816 /nfs/dbraw/zinc/86/38/16/384863816.db2.gz SZNFZDVNXNCZFZ-HOSYDEDBSA-N 0 0 245.319 0.458 10 0 BCAERN C[C@H](O)CNC(=O)N[C@H]1COc2ccccc21 ZINC000186659460 384865230 /nfs/dbraw/zinc/86/52/30/384865230.db2.gz OJHXUXSVSYJCSM-WPRPVWTQSA-N 0 0 236.271 0.800 10 0 BCAERN O=C1OCC[C@H]1N1CCC(Cn2cccn2)CC1 ZINC000105886663 384889353 /nfs/dbraw/zinc/88/93/53/384889353.db2.gz PLHNRQSCQUJPHU-GFCCVEGCSA-N 0 0 249.314 0.911 10 0 BCAERN CNS(=O)(=O)c1ccc(N[C@H]2C[C@@H]2C)nc1 ZINC000301267618 384868488 /nfs/dbraw/zinc/86/84/88/384868488.db2.gz QARZNRBBKVLAIE-CBAPKCEASA-N 0 0 241.316 0.810 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2coc(C)c2)C1 ZINC000310160316 384868560 /nfs/dbraw/zinc/86/85/60/384868560.db2.gz RBUZMASJTPSWCC-QWRGUYRKSA-N 0 0 239.271 0.810 10 0 BCAERN CC(C)C1(NC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000335290996 384895979 /nfs/dbraw/zinc/89/59/79/384895979.db2.gz FFXHOXYOVRTLGD-QMMMGPOBSA-N 0 0 210.277 0.427 10 0 BCAERN CC1(CC(=O)N2CCO[C@H](CO)C2)CC1 ZINC000336113740 384906651 /nfs/dbraw/zinc/90/66/51/384906651.db2.gz MTDJEPBLODHWPB-VIFPVBQESA-N 0 0 213.277 0.396 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(O)c1N ZINC000575725149 384910929 /nfs/dbraw/zinc/91/09/29/384910929.db2.gz FXNSVRZFKHUGHS-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN C[C@@H](CO)CNc1nccc(N(C)C)n1 ZINC000301747826 384917849 /nfs/dbraw/zinc/91/78/49/384917849.db2.gz ZNBGDQQJZWXCRI-MRVPVSSYSA-N 0 0 210.281 0.583 10 0 BCAERN Cn1cccc1CN1CCO[C@H](CO)C1 ZINC000128407786 384944988 /nfs/dbraw/zinc/94/49/88/384944988.db2.gz GDKDNIWVKHIUJR-NSHDSACASA-N 0 0 210.277 0.218 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NCC(F)(F)F ZINC000306437956 384945507 /nfs/dbraw/zinc/94/55/07/384945507.db2.gz FXQHJSPOGGZNMX-WDSKDSINSA-N 0 0 210.199 0.805 10 0 BCAERN Cc1cncc(NCCC(=O)N(C)C)n1 ZINC000302204322 384972168 /nfs/dbraw/zinc/97/21/68/384972168.db2.gz CKAUEPLIKBRQOU-UHFFFAOYSA-N 0 0 208.265 0.675 10 0 BCAERN COC[C@H](O)CNc1cc(C)c(C)nn1 ZINC000302262123 384984873 /nfs/dbraw/zinc/98/48/73/384984873.db2.gz DNFUBLXGENKMBL-SECBINFHSA-N 0 0 211.265 0.513 10 0 BCAERN CO[C@@]1(C(=O)N[C@H]2CCSC2)CCOC1 ZINC000336289786 385002131 /nfs/dbraw/zinc/00/21/31/385002131.db2.gz IHRSCRUPCGEGHF-WPRPVWTQSA-N 0 0 231.317 0.414 10 0 BCAERN COC[C@H](O)CCNc1cc(C)c(C)nn1 ZINC000302817491 385009955 /nfs/dbraw/zinc/00/99/55/385009955.db2.gz MKUNMAHKKMQCLO-SNVBAGLBSA-N 0 0 225.292 0.903 10 0 BCAERN OC[C@H](O)CSCc1nnc2n1CCCC2 ZINC000226357031 385023052 /nfs/dbraw/zinc/02/30/52/385023052.db2.gz MYLCXFHKOPZVNF-QMMMGPOBSA-N 0 0 243.332 0.201 10 0 BCAERN Cc1c[nH]c(CN2CCOCC2)c(C)c1=O ZINC000058823355 385025348 /nfs/dbraw/zinc/02/53/48/385025348.db2.gz CJFGPKYWXFZEIX-UHFFFAOYSA-N 0 0 222.288 0.824 10 0 BCAERN COC[C@@H](C)C(=O)Nc1cn(C)c(=O)cc1C ZINC000176162928 385027554 /nfs/dbraw/zinc/02/75/54/385027554.db2.gz OUZBZTNPHBQYKX-SECBINFHSA-N 0 0 238.287 0.915 10 0 BCAERN Nc1nc(=O)cc(N2CCCCCC2)[nH]1 ZINC000058825149 385028763 /nfs/dbraw/zinc/02/87/63/385028763.db2.gz HLAVUBJSPFOWFG-UHFFFAOYSA-N 0 0 208.265 0.733 10 0 BCAERN O=C(CCC1CC1)N1CCO[C@@H](CO)C1 ZINC000339946497 385030814 /nfs/dbraw/zinc/03/08/14/385030814.db2.gz IPDVERWUNFRALH-SNVBAGLBSA-N 0 0 213.277 0.396 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1CCOC1 ZINC000177507244 385038928 /nfs/dbraw/zinc/03/89/28/385038928.db2.gz BPTXZGJMGHSRNT-GARJFASQSA-N 0 0 245.319 0.579 10 0 BCAERN C[C@H](CN1CCn2ccnc2C1)C(=O)[O-] ZINC000062253775 385110665 /nfs/dbraw/zinc/11/06/65/385110665.db2.gz ZDJVWXBQAVGGMD-MRVPVSSYSA-N 0 0 209.249 0.419 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CN(C)CCO2)co1 ZINC000189157324 385131734 /nfs/dbraw/zinc/13/17/34/385131734.db2.gz XCFZIHVNBOWVIE-LLVKDONJSA-N 0 0 238.287 0.648 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](C)COC)CCOC1 ZINC000401645579 385132387 /nfs/dbraw/zinc/13/23/87/385132387.db2.gz MQSIPIAQMRBZGI-KOLCDFICSA-N 0 0 231.292 0.333 10 0 BCAERN CCO[C@@]1(C(=O)NCC2(CO)CC2)CCOC1 ZINC000401633688 385087445 /nfs/dbraw/zinc/08/74/45/385087445.db2.gz CPGQDGQJMSSVMI-LBPRGKRZSA-N 0 0 243.303 0.071 10 0 BCAERN CCO[C@]1(C(=O)NCCCOC)CCOC1 ZINC000401635898 385089501 /nfs/dbraw/zinc/08/95/01/385089501.db2.gz HHCKWLXLBDLZAZ-LLVKDONJSA-N 0 0 231.292 0.335 10 0 BCAERN CCCNC(=O)[C@]1(OCC)CCOC1 ZINC000401638541 385089920 /nfs/dbraw/zinc/08/99/20/385089920.db2.gz GMRSVCZNKKCJCZ-JTQLQIEISA-N 0 0 201.266 0.708 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2cc(C)no2)C1 ZINC000310488891 385091569 /nfs/dbraw/zinc/09/15/69/385091569.db2.gz GRVOGQIDLDYQAP-RKDXNWHRSA-N 0 0 240.259 0.205 10 0 BCAERN O=C(C1CC1)N1CC[C@@H](n2ccnn2)C1 ZINC000206922432 385191510 /nfs/dbraw/zinc/19/15/10/385191510.db2.gz KMIJKVCEWUJAFC-SECBINFHSA-N 0 0 206.249 0.462 10 0 BCAERN CCC1(C(=O)N2CCO[C@H](CO)C2)CC1 ZINC000308824848 385191953 /nfs/dbraw/zinc/19/19/53/385191953.db2.gz RUQUZSZWTUESHM-VIFPVBQESA-N 0 0 213.277 0.396 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](CC)CO)CCOC1 ZINC000401659196 385148710 /nfs/dbraw/zinc/14/87/10/385148710.db2.gz UFGAPJMVRJFKMF-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN OC[C@@H](O)CSCCOC[C@@H]1CCCO1 ZINC000530907215 385160078 /nfs/dbraw/zinc/16/00/78/385160078.db2.gz VNGROJZFQCYCNP-ZJUUUORDSA-N 0 0 236.333 0.268 10 0 BCAERN Cc1nocc1C(=O)N1CC[C@H](CCO)C1 ZINC000402708211 385160241 /nfs/dbraw/zinc/16/02/41/385160241.db2.gz GZXLZUZKLYVVQY-SECBINFHSA-N 0 0 224.260 0.828 10 0 BCAERN COC[C@H](C)C(=O)Nc1c(C)ccn(C)c1=O ZINC000152201527 385162355 /nfs/dbraw/zinc/16/23/55/385162355.db2.gz JUAXGZREAGDCAU-VIFPVBQESA-N 0 0 238.287 0.915 10 0 BCAERN CCO[C@]1(C(=O)N2CCCCO2)CCOC1 ZINC000401664398 385174760 /nfs/dbraw/zinc/17/47/60/385174760.db2.gz WKQZXVYZIGMNEZ-LLVKDONJSA-N 0 0 229.276 0.736 10 0 BCAERN CCO[C@]1(C(=O)N(C)C2CC2)CCOC1 ZINC000401688883 385211709 /nfs/dbraw/zinc/21/17/09/385211709.db2.gz OXKUQMSJAUOWAJ-LLVKDONJSA-N 0 0 213.277 0.803 10 0 BCAERN CCS(=O)(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000306863045 385219004 /nfs/dbraw/zinc/21/90/04/385219004.db2.gz ICQSXLDRJVNSCC-YUMQZZPRSA-N 0 0 207.295 0.039 10 0 BCAERN CCOC(=O)[C@@]1(N)COc2ccccc21 ZINC000260971707 385220972 /nfs/dbraw/zinc/22/09/72/385220972.db2.gz TUDXIXDQPREOTQ-LLVKDONJSA-N 0 0 207.229 0.796 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](Cc2cscn2)C[NH2+]1 ZINC000199482650 385225006 /nfs/dbraw/zinc/22/50/06/385225006.db2.gz UDEHZRASWYDPBH-XPUUQOCRSA-N 0 0 212.274 0.748 10 0 BCAERN O=C(NCCc1ccc(O)cc1)[C@@H]1CNC(=O)C1 ZINC000110367816 385231806 /nfs/dbraw/zinc/23/18/06/385231806.db2.gz UYIGEISWKKUEPB-JTQLQIEISA-N 0 0 248.282 0.187 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C2CCC2)C1 ZINC000308866507 385233169 /nfs/dbraw/zinc/23/31/69/385233169.db2.gz XDIBZXPZDQTIJB-UWVGGRQHSA-N 0 0 213.277 0.395 10 0 BCAERN CCc1nnc(CN(C)C[C@@H]2CCOC2)n1C ZINC000178366338 385236628 /nfs/dbraw/zinc/23/66/28/385236628.db2.gz VJZMMHWUFWHACO-JTQLQIEISA-N 0 0 238.335 0.846 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@@](C)(O)C2)O1 ZINC000178412244 385248209 /nfs/dbraw/zinc/24/82/09/385248209.db2.gz DBKJOSDATTUSJD-WCABBAIRSA-N 0 0 213.277 0.537 10 0 BCAERN O=C(NCCC1=CCCC1)[C@@H]1CNC(=O)C1 ZINC000131180896 385316011 /nfs/dbraw/zinc/31/60/11/385316011.db2.gz WCXWXGROJCLSKJ-JTQLQIEISA-N 0 0 222.288 0.739 10 0 BCAERN CNC(=O)[C@H](NC(=O)C(C)C)C(C)C ZINC000178694976 385319119 /nfs/dbraw/zinc/31/91/19/385319119.db2.gz CZNVWBIULYFXGU-MRVPVSSYSA-N 0 0 200.282 0.529 10 0 BCAERN O=C([O-])[C@H]1CCC[C@@H]1[N@@H+]1CCCOCC1 ZINC000062757086 385260318 /nfs/dbraw/zinc/26/03/18/385260318.db2.gz VPTFQYQTLKSMJW-UWVGGRQHSA-N 0 0 213.277 0.962 10 0 BCAERN Nc1nonc1I ZINC000033944643 385269714 /nfs/dbraw/zinc/26/97/14/385269714.db2.gz PUUUWZMEKKWRPU-UHFFFAOYSA-N 0 0 210.962 0.256 10 0 BCAERN O=S(=O)(Cc1ccc(F)cc1)C[C@@H](O)CO ZINC000177674221 385272532 /nfs/dbraw/zinc/27/25/32/385272532.db2.gz PVIARWCEARRPMB-JTQLQIEISA-N 0 0 248.275 0.094 10 0 BCAERN Cc1csc([C@H]2CN(CCO)CCO2)n1 ZINC000177697848 385274056 /nfs/dbraw/zinc/27/40/56/385274056.db2.gz GEMVEYIIWZJPFF-SECBINFHSA-N 0 0 228.317 0.817 10 0 BCAERN CCCCNC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178446488 385275083 /nfs/dbraw/zinc/27/50/83/385275083.db2.gz TVKVFKVZFKMINC-SECBINFHSA-N 0 0 229.324 0.856 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)NC(C)C)C1 ZINC000308921817 385295018 /nfs/dbraw/zinc/29/50/18/385295018.db2.gz PBEJOXWAIGYSPP-DTWKUNHWSA-N 0 0 216.281 0.186 10 0 BCAERN O=C(c1ccc(F)cc1)N1CCO[C@@H](CO)C1 ZINC000167908111 385340596 /nfs/dbraw/zinc/34/05/96/385340596.db2.gz DBLGMJNUNVYDEJ-LLVKDONJSA-N 0 0 239.246 0.659 10 0 BCAERN NCC(F)(F)CNC(=O)CC(F)(F)F ZINC000164903281 385328594 /nfs/dbraw/zinc/32/85/94/385328594.db2.gz QAGDWGIVAGDNMZ-UHFFFAOYSA-N 0 0 220.141 0.649 10 0 BCAERN NS(=O)(=O)c1cc2c(cc1Cl)NCC2 ZINC000169329515 385411962 /nfs/dbraw/zinc/41/19/62/385411962.db2.gz ADXUYNMMPBQZAT-UHFFFAOYSA-N 0 0 232.692 0.955 10 0 BCAERN CC(C)OCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000182358889 385441787 /nfs/dbraw/zinc/44/17/87/385441787.db2.gz TZNBDCRFLRPTGV-SNVBAGLBSA-N 0 0 242.319 0.444 10 0 BCAERN O=C(c1ccnnc1)N1CCN2CCCC[C@@H]2C1 ZINC000178959171 385429833 /nfs/dbraw/zinc/42/98/33/385429833.db2.gz SEHNEIZYVIOHLV-GFCCVEGCSA-N 0 0 246.314 0.787 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])C[C@@H]1C ZINC000221720160 385457580 /nfs/dbraw/zinc/45/75/80/385457580.db2.gz RZHYICTVORDHNE-HRDYMLBCSA-N 0 0 200.282 0.376 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)NC1=NCCS1 ZINC000171172672 385472053 /nfs/dbraw/zinc/47/20/53/385472053.db2.gz ZZFZOYAZGJAFPK-RITPCOANSA-N 0 0 228.273 0.015 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccco1 ZINC000282086599 385500457 /nfs/dbraw/zinc/50/04/57/385500457.db2.gz LTQZWGGQZSHDCW-YUMQZZPRSA-N 0 0 222.244 0.677 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2cncs2)C1 ZINC000309258533 385502278 /nfs/dbraw/zinc/50/22/78/385502278.db2.gz HCTUYSOMTVZQJL-HTQZYQBOSA-N 0 0 242.300 0.365 10 0 BCAERN O=S1(=O)CCCN[C@@H](C2CCC2)C1 ZINC000257866871 385504968 /nfs/dbraw/zinc/50/49/68/385504968.db2.gz PTCQANFYSDPQMD-SECBINFHSA-N 0 0 203.307 0.563 10 0 BCAERN CC[C@H](NC(=O)c1cc(C)ccc1O)C(N)=O ZINC000291431801 385511311 /nfs/dbraw/zinc/51/13/11/385511311.db2.gz ALIFPMZTICXOKI-VIFPVBQESA-N 0 0 236.271 0.694 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)[C@@H](C)C1 ZINC000302318404 385512531 /nfs/dbraw/zinc/51/25/31/385512531.db2.gz HIVFEEGVDPWRBY-LPEHRKFASA-N 0 0 240.303 0.148 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccoc2)C1 ZINC000309319392 385533143 /nfs/dbraw/zinc/53/31/43/385533143.db2.gz ZZIVUQBIMSGBRA-UWVGGRQHSA-N 0 0 225.244 0.501 10 0 BCAERN C[C@@H](NC(=O)N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000171866248 385523590 /nfs/dbraw/zinc/52/35/90/385523590.db2.gz IAWCIQQVDHVCIV-SCZZXKLOSA-N 0 0 249.318 0.691 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc[nH]c1=O ZINC000282229815 385526903 /nfs/dbraw/zinc/52/69/03/385526903.db2.gz QYFZHRWCDGWNQZ-CBAPKCEASA-N 0 0 249.270 0.184 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCCS2)C1 ZINC000309313209 385527297 /nfs/dbraw/zinc/52/72/97/385527297.db2.gz XVQZCLPHDGKKNS-AEJSXWLSSA-N 0 0 245.344 0.490 10 0 BCAERN CC(C)(C)OCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000308568536 259670474 /nfs/dbraw/zinc/67/04/74/259670474.db2.gz WETIRROXOKWWEW-QMMMGPOBSA-N 0 0 228.292 0.054 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H]1C ZINC000228219315 385552493 /nfs/dbraw/zinc/55/24/93/385552493.db2.gz LBTVZMKXIQLRFJ-YIZRAAEISA-N 0 0 210.277 0.237 10 0 BCAERN Cc1nnc(NC[C@@H](C)N2CCOCC2)o1 ZINC000309470929 385599548 /nfs/dbraw/zinc/59/95/48/385599548.db2.gz QYIIFONEXVIBBH-MRVPVSSYSA-N 0 0 226.280 0.511 10 0 BCAERN CC(C)C(=O)N[C@@H]1CCCN(C(N)=O)C1 ZINC000108158875 385613950 /nfs/dbraw/zinc/61/39/50/385613950.db2.gz XKKRUENMVCDDRV-MRVPVSSYSA-N 0 0 213.281 0.302 10 0 BCAERN Cc1c(CNc2ncn(C)n2)cnn1C ZINC000292337394 385634794 /nfs/dbraw/zinc/63/47/94/385634794.db2.gz DAJZPTQNQZUXIA-UHFFFAOYSA-N 0 0 206.253 0.469 10 0 BCAERN CC(C)C(=O)N[C@H]1CCCN(C(N)=O)C1 ZINC000108158879 385613716 /nfs/dbraw/zinc/61/37/16/385613716.db2.gz XKKRUENMVCDDRV-QMMMGPOBSA-N 0 0 213.281 0.302 10 0 BCAERN CNc1ccc(NS(C)(=O)=O)cn1 ZINC000259132677 385661124 /nfs/dbraw/zinc/66/11/24/385661124.db2.gz LXLCTWKWFAWFRG-UHFFFAOYSA-N 0 0 201.251 0.495 10 0 BCAERN Cc1cnc(C(=O)c2ncnn2C)nc1 ZINC000307290971 385682626 /nfs/dbraw/zinc/68/26/26/385682626.db2.gz BBGWLHWRCNJYAI-UHFFFAOYSA-N 0 0 203.205 0.145 10 0 BCAERN CC[C@@H](NC(=O)C(C)(Cl)Cl)C(N)=O ZINC000291695594 385686935 /nfs/dbraw/zinc/68/69/35/385686935.db2.gz NBBSYPHIUPYZQR-SCSAIBSYSA-N 0 0 227.091 0.560 10 0 BCAERN COC(=O)[C@H]1Cc2cc(N)ccc2CN1 ZINC000211855367 385698241 /nfs/dbraw/zinc/69/82/41/385698241.db2.gz XGLHSRWBNAKIEJ-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN Cn1ccnc1-c1cc2[nH]ccc(=O)n2n1 ZINC000255004339 385702497 /nfs/dbraw/zinc/70/24/97/385702497.db2.gz ZCKUOWZFODIFAU-UHFFFAOYSA-N 0 0 215.216 0.835 10 0 BCAERN CC1(C)OCC[C@@H]1NN1CCOCC1 ZINC000306948711 385670241 /nfs/dbraw/zinc/67/02/41/385670241.db2.gz UKTNAZQADDIPNV-VIFPVBQESA-N 0 0 200.282 0.391 10 0 BCAERN COCCC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000185679214 385736125 /nfs/dbraw/zinc/73/61/25/385736125.db2.gz SUTNWRSSEABUBG-VIFPVBQESA-N 0 0 242.319 0.301 10 0 BCAERN CC[C@H](NC(=O)c1cccnc1F)C(N)=O ZINC000291835250 385737963 /nfs/dbraw/zinc/73/79/63/385737963.db2.gz ZZTNADWFDKNLME-ZETCQYMHSA-N 0 0 225.223 0.214 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ccon2)C1 ZINC000616621289 385747898 /nfs/dbraw/zinc/74/78/98/385747898.db2.gz MZNCYEQHHTXQDC-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN C[C@H](NS(=O)(=O)N1CCC1)C1CC1 ZINC000308217806 385751895 /nfs/dbraw/zinc/75/18/95/385751895.db2.gz AVFAFGKCTJEEFM-ZETCQYMHSA-N 0 0 204.295 0.325 10 0 BCAERN CC(C)(C)[C@@H](O)CNc1nccc(CO)n1 ZINC000336698370 385753853 /nfs/dbraw/zinc/75/38/53/385753853.db2.gz ZMYJCFHJEBPSEU-VIFPVBQESA-N 0 0 225.292 0.788 10 0 BCAERN CC[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)[O-] ZINC000309656646 385775747 /nfs/dbraw/zinc/77/57/47/385775747.db2.gz ZMPCVPGGVLZCPE-IUCAKERBSA-N 0 0 226.276 0.156 10 0 BCAERN CSC[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337784520 385782824 /nfs/dbraw/zinc/78/28/24/385782824.db2.gz OLWFTSWEXQIUNL-XHNCKOQMSA-N 0 0 244.360 0.769 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccc(C)o2)C1 ZINC000334453859 385804629 /nfs/dbraw/zinc/80/46/29/385804629.db2.gz DQASWGUHZODBCU-UWVGGRQHSA-N 0 0 239.271 0.810 10 0 BCAERN CCN(CC)c1oc2c[n+]([O-])n(O)c2c1N ZINC000216015041 385857216 /nfs/dbraw/zinc/85/72/16/385857216.db2.gz HGWVWLFWKAXFFC-UHFFFAOYSA-N 0 0 226.236 0.533 10 0 BCAERN Cc1occc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112656053 385841835 /nfs/dbraw/zinc/84/18/35/385841835.db2.gz ZTHLYUIEBOQUME-SECBINFHSA-N 0 0 246.270 0.924 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCc3ncnn3C2)o1 ZINC000112651949 385841911 /nfs/dbraw/zinc/84/19/11/385841911.db2.gz ANPABMPJFDGVTL-VIFPVBQESA-N 0 0 246.270 0.924 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(C)COC1 ZINC000112616771 385848096 /nfs/dbraw/zinc/84/80/96/385848096.db2.gz ZAQWTFWWZCGVEE-MRVPVSSYSA-N 0 0 201.266 0.422 10 0 BCAERN C[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCS1(=O)=O ZINC000307312396 385849680 /nfs/dbraw/zinc/84/96/80/385849680.db2.gz RWNXTASINOUZGQ-CRCLSJGQSA-N 0 0 245.222 0.241 10 0 BCAERN CCc1cc(N[C@@H](CC)C(N)=O)ncn1 ZINC000308966495 385922722 /nfs/dbraw/zinc/92/27/22/385922722.db2.gz WDNWAQZREJWOGK-QMMMGPOBSA-N 0 0 208.265 0.715 10 0 BCAERN OC[C@]1(Nc2nncs2)CCOC1 ZINC000307049792 385864798 /nfs/dbraw/zinc/86/47/98/385864798.db2.gz QOUGFAPBHYJJDZ-SSDOTTSWSA-N 0 0 201.251 0.101 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ccc(F)cn2)C1 ZINC000284575820 385877048 /nfs/dbraw/zinc/87/70/48/385877048.db2.gz OSBMJPBGZIANBB-VHSXEESVSA-N 0 0 226.251 0.807 10 0 BCAERN C[C@H](C[NH+]1C[C@@H](C)N(C)[C@H](C)C1)C(=O)[O-] ZINC000127781203 385932731 /nfs/dbraw/zinc/93/27/31/385932731.db2.gz WCFWJYZCAZWHPJ-OPRDCNLKSA-N 0 0 214.309 0.732 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@@H]1CC[C@H]1O ZINC000575541443 385950217 /nfs/dbraw/zinc/95/02/17/385950217.db2.gz CNYQSCJMEVECBX-RFZPGFLSSA-N 0 0 201.251 0.136 10 0 BCAERN C[C@H]1CNC(=O)N(C/C=C/Cl)C1=O ZINC000307671786 385973889 /nfs/dbraw/zinc/97/38/89/385973889.db2.gz XIOQLLIPKKCRHN-SZKDQXIBSA-N 0 0 202.641 0.927 10 0 BCAERN C[C@H]1CC[NH2+]C[C@H]1[N-]C(=O)C(F)(F)F ZINC000306578436 386000787 /nfs/dbraw/zinc/00/07/87/386000787.db2.gz WAQXQDZQKQGXSP-NTSWFWBYSA-N 0 0 210.199 0.663 10 0 BCAERN C[C@H]([NH2+]Cc1n[nH]c(=O)[n-]1)[C@@H]1CCCO1 ZINC000336751633 386011384 /nfs/dbraw/zinc/01/13/84/386011384.db2.gz GNZJHOWDOGRKNG-BQBZGAKWSA-N 0 0 212.253 0.167 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N(C)CC(C)(CO)CO ZINC000345156218 386016283 /nfs/dbraw/zinc/01/62/83/386016283.db2.gz VXVWCGALZOWENS-WDEREUQCSA-N 0 0 243.347 0.872 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N(C)CC(C)(CO)CO ZINC000345156215 386018006 /nfs/dbraw/zinc/01/80/06/386018006.db2.gz VXVWCGALZOWENS-QWRGUYRKSA-N 0 0 243.347 0.872 10 0 BCAERN Cc1csc([C@@H]2C[C@H]2S(N)(=O)=O)n1 ZINC000575562088 386028828 /nfs/dbraw/zinc/02/88/28/386028828.db2.gz RWUAGKFHXKQMHR-PHDIDXHHSA-N 0 0 218.303 0.596 10 0 BCAERN CCOC(=O)[C@@H]1NCCc2[nH]c(=O)ccc21 ZINC000261508607 386028974 /nfs/dbraw/zinc/02/89/74/386028974.db2.gz VEHBKAFLYSEQJC-SNVBAGLBSA-N 0 0 222.244 0.537 10 0 BCAERN Cc1ccc([C@@H](C)N[C@@H](C)C(=O)NC(N)=O)o1 ZINC000037977814 386111114 /nfs/dbraw/zinc/11/11/14/386111114.db2.gz URDNDGHKZUEILE-SFYZADRCSA-N 0 0 239.275 0.822 10 0 BCAERN C[C@H]1C(=O)NN[C@]12CCCS[C@H]2C ZINC000575564589 386061298 /nfs/dbraw/zinc/06/12/98/386061298.db2.gz VXQRUQLDKDCFNN-ACLDMZEESA-N 0 0 200.307 0.911 10 0 BCAERN O=C1CSC[C@@H]1C[C@H]1COCCO1 ZINC000575566919 386085900 /nfs/dbraw/zinc/08/59/00/386085900.db2.gz HHVZKCUKGHQECK-YUMQZZPRSA-N 0 0 202.275 0.724 10 0 BCAERN CC[C@@H](C(N)=S)N1C[C@@H](C)CS1(=O)=O ZINC000224948645 386156852 /nfs/dbraw/zinc/15/68/52/386156852.db2.gz FEWBYRKBRDGUAY-RQJHMYQMSA-N 0 0 236.362 0.333 10 0 BCAERN COC(=O)c1cc(CO)cc(C(=O)OC)n1 ZINC000077300698 386159984 /nfs/dbraw/zinc/15/99/84/386159984.db2.gz UJJJESXBXYFZCR-UHFFFAOYSA-N 0 0 225.200 0.147 10 0 in-vitro BCAERN Cn1cncc1C(=O)N[C@@H]1CCCCC[C@H]1O ZINC000236078883 386223149 /nfs/dbraw/zinc/22/31/49/386223149.db2.gz ABRWNKJBGNBNJU-MWLCHTKSSA-N 0 0 237.303 0.844 10 0 BCAERN C[C@@H]1CC[C@]2(CS1)NC(=S)NC2=O ZINC000575577167 386193094 /nfs/dbraw/zinc/19/30/94/386193094.db2.gz ZOXJCVQESFXYAI-SVGQVSJJSA-N 0 0 216.331 0.645 10 0 BCAERN CO[C@]1(C(=O)Nc2ccccn2)CCOC1 ZINC000276432635 386321734 /nfs/dbraw/zinc/32/17/34/386321734.db2.gz LELBUIAVTGTBAC-LLVKDONJSA-N 0 0 222.244 0.826 10 0 BCAERN CC(C)=CC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000282166203 386396586 /nfs/dbraw/zinc/39/65/86/386396586.db2.gz QMECHYGNAQSUGP-IUCAKERBSA-N 0 0 210.277 0.736 10 0 BCAERN OC[C@H](O)CSCCOCC1CCC1 ZINC000416904969 386411217 /nfs/dbraw/zinc/41/12/17/386411217.db2.gz FPAGAWPRKOFKLZ-JTQLQIEISA-N 0 0 220.334 0.890 10 0 BCAERN Cc1nnc(CN[C@H]2CCC(=O)N[C@H]2C)s1 ZINC000336777263 386416450 /nfs/dbraw/zinc/41/64/50/386416450.db2.gz HVPAZHFHPNWSKR-XPUUQOCRSA-N 0 0 240.332 0.603 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1ccc(=O)[nH]c1 ZINC000399167206 386429966 /nfs/dbraw/zinc/42/99/66/386429966.db2.gz FLMNZZUGYSJUFA-WCBMZHEXSA-N 0 0 236.271 0.773 10 0 BCAERN CCOC(=O)[C@H](C)[C@H](C)NC(=O)[C@@H](C)COC ZINC000184734570 386431727 /nfs/dbraw/zinc/43/17/27/386431727.db2.gz GDMAUHGRDCWDHL-AEJSXWLSSA-N 0 0 245.319 0.973 10 0 BCAERN C[C@H](NC(=O)Cc1cc[nH]n1)[C@@H]1CCCO1 ZINC000121061989 386466165 /nfs/dbraw/zinc/46/61/65/386466165.db2.gz MYHBWCPANVRBOM-WPRPVWTQSA-N 0 0 223.276 0.636 10 0 BCAERN COC(=O)c1ccc(Br)[n+]([O-])c1 ZINC000238380751 386474794 /nfs/dbraw/zinc/47/47/94/386474794.db2.gz IHFMSWABMAMBAL-UHFFFAOYSA-N 0 0 232.033 0.869 10 0 BCAERN CCc1nc(CN2C[C@H](O)CC[C@H]2C)no1 ZINC000399276280 386475159 /nfs/dbraw/zinc/47/51/59/386475159.db2.gz YFYWAMSPRXKVRF-RKDXNWHRSA-N 0 0 225.292 0.977 10 0 BCAERN Nc1ncnc2cc3c(cc12)OCCO3 ZINC000238626797 386512354 /nfs/dbraw/zinc/51/23/54/386512354.db2.gz JDZPEADBJXLTPQ-UHFFFAOYSA-N 0 0 203.201 0.983 10 0 BCAERN COC(=O)CCCN1CCn2ccnc2C1 ZINC000062253746 386576340 /nfs/dbraw/zinc/57/63/40/386576340.db2.gz CPRVBSNSQGHRRY-UHFFFAOYSA-N 0 0 223.276 0.652 10 0 BCAERN CCOc1c(C#N)cc(C(N)=O)cc1C=O ZINC000575642969 386578246 /nfs/dbraw/zinc/57/82/46/386578246.db2.gz BKRYGFWAUSMZQM-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN O=S1(=O)CC[C@](O)(c2ccoc2)C1 ZINC000068978973 386545017 /nfs/dbraw/zinc/54/50/17/386545017.db2.gz YMPJEKFUKSIWJR-MRVPVSSYSA-N 0 0 202.231 0.286 10 0 BCAERN COC(=O)Cc1c(O)c(N)ccc1[N+](=O)[O-] ZINC000575639354 386560411 /nfs/dbraw/zinc/56/04/11/386560411.db2.gz IABPPUYGGAHNJN-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1ccc([N+](=O)[O-])c(N)c1OC ZINC000575640816 386570153 /nfs/dbraw/zinc/57/01/53/386570153.db2.gz PHQGDSHBXKHGEL-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN CC[C@H](Nc1ncc(Cl)cn1)C(N)=O ZINC000292443355 386635246 /nfs/dbraw/zinc/63/52/46/386635246.db2.gz WBURESNUMVMISO-LURJTMIESA-N 0 0 214.656 0.806 10 0 BCAERN CC[C@H](NC(=O)C1CC2(CCC2)C1)C(N)=O ZINC000648397473 386615857 /nfs/dbraw/zinc/61/58/57/386615857.db2.gz MYPNSOGBQMUYBS-VIFPVBQESA-N 0 0 224.304 0.947 10 0 BCAERN COCC1(O)CN(c2ccnc(F)c2)C1 ZINC000306682120 386666528 /nfs/dbraw/zinc/66/65/28/386666528.db2.gz QEJODAZQQMAPCD-UHFFFAOYSA-N 0 0 212.224 0.418 10 0 BCAERN CN(CCC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000336760296 386709982 /nfs/dbraw/zinc/70/99/82/386709982.db2.gz MDVFOMZHOGASDE-VIFPVBQESA-N 0 0 210.277 0.381 10 0 BCAERN O=S1(=O)CC(Nc2nccnc2Cl)C1 ZINC000307496830 386689839 /nfs/dbraw/zinc/68/98/39/386689839.db2.gz JJJILWQAZOULBK-UHFFFAOYSA-N 0 0 233.680 0.339 10 0 BCAERN CC[C@@H](C(=O)OC)N1CCn2ccnc2C1 ZINC000357058482 386704919 /nfs/dbraw/zinc/70/49/19/386704919.db2.gz WTTGYSKGACWPQP-VIFPVBQESA-N 0 0 223.276 0.650 10 0 BCAERN Cc1sc(C(=O)NC[C@H](C)O)cc1N ZINC000040303428 386715874 /nfs/dbraw/zinc/71/58/74/386715874.db2.gz LMZMJHZPZBNTSA-YFKPBYRVSA-N 0 0 214.290 0.749 10 0 BCAERN N[C@@H](C(=O)NCC[C@@H]1CCCO1)C(F)(F)F ZINC000645333701 386742559 /nfs/dbraw/zinc/74/25/59/386742559.db2.gz GQHQMGWMXGFYHQ-BQBZGAKWSA-N 0 0 240.225 0.561 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2ccon2)C1 ZINC000344891897 386792148 /nfs/dbraw/zinc/79/21/48/386792148.db2.gz BSIBHNKCZDQZCZ-ZJUUUORDSA-N 0 0 212.249 0.256 10 0 BCAERN CC(C)(C)OC(=O)N1CC2(C1)CC(=O)NN2 ZINC000575451501 386800785 /nfs/dbraw/zinc/80/07/85/386800785.db2.gz LMDZTWPPVHDRLK-UHFFFAOYSA-N 0 0 227.264 0.000 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)c2nccnc2N)o1 ZINC000352873058 386809659 /nfs/dbraw/zinc/80/96/59/386809659.db2.gz HRLBQLNECLXSJN-ZETCQYMHSA-N 0 0 247.258 0.846 10 0 BCAERN CO[C@@H](C)c1nc(=NC[C@H](C)C[NH3+])s[n-]1 ZINC000336671893 386814921 /nfs/dbraw/zinc/81/49/21/386814921.db2.gz GHXCYPFYAXRRLJ-RQJHMYQMSA-N 0 0 230.337 0.674 10 0 BCAERN O=C([O-])CC[NH2+]CC(=O)c1ccncc1 ZINC000005778206 386815828 /nfs/dbraw/zinc/81/58/28/386815828.db2.gz NNVBAKRJHHNERW-UHFFFAOYSA-N 0 0 208.217 0.329 10 0 BCAERN CN(Cc1ncnn1C)c1cccc(F)n1 ZINC000301418236 386840078 /nfs/dbraw/zinc/84/00/78/386840078.db2.gz GPXSIPVQSHWTRO-UHFFFAOYSA-N 0 0 221.239 0.986 10 0 BCAERN CCC[C@@H](N[C@@H](CC)C(N)=O)C(=O)OCC ZINC000336675555 386853009 /nfs/dbraw/zinc/85/30/09/386853009.db2.gz BLJGDPOLUIUOJH-DTWKUNHWSA-N 0 0 230.308 0.572 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@H](CO)CC(F)F)O1 ZINC000430520282 386867040 /nfs/dbraw/zinc/86/70/40/386867040.db2.gz NZCSCYDCLWHTDO-CSMHCCOUSA-N 0 0 237.246 0.686 10 0 BCAERN C[C@H]1C[C@H](O)CN1C(=O)N[C@H]1CCO[C@H]1C ZINC000349642506 386895891 /nfs/dbraw/zinc/89/58/91/386895891.db2.gz BNEQDZPKSKVOPE-XKNYDFJKSA-N 0 0 228.292 0.329 10 0 BCAERN CC(C)CCNC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000040177278 386904729 /nfs/dbraw/zinc/90/47/29/386904729.db2.gz KFOTTYXCKYSZRB-ZJUUUORDSA-N 0 0 242.319 0.442 10 0 BCAERN CN(C)c1nccnc1NCC(=O)NCC1CC1 ZINC000302195021 386912647 /nfs/dbraw/zinc/91/26/47/386912647.db2.gz NYEDSFOEVGVWLW-UHFFFAOYSA-N 0 0 249.318 0.481 10 0 BCAERN COC[C@@H]1CN(c2ncns2)C[C@H](C)O1 ZINC000302549136 386923969 /nfs/dbraw/zinc/92/39/69/386923969.db2.gz JLLGBTZLKHUXOC-YUMQZZPRSA-N 0 0 229.305 0.778 10 0 BCAERN O=C([C@@H]1CCCO1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398687590 386948453 /nfs/dbraw/zinc/94/84/53/386948453.db2.gz BJKVPBXUUDUANP-QCNOEVLYSA-N 0 0 239.315 0.785 10 0 BCAERN COCCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398685756 386948460 /nfs/dbraw/zinc/94/84/60/386948460.db2.gz AXPSHGISYZMKDX-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1cnn(CCNC(=O)c2cc(C)n[nH]2)c1 ZINC000117816004 387030754 /nfs/dbraw/zinc/03/07/54/387030754.db2.gz MHWDIIXEVDNLLF-UHFFFAOYSA-N 0 0 233.275 0.653 10 0 BCAERN Cn1nnc(-c2nnc(Br)o2)n1 ZINC000575456869 387030984 /nfs/dbraw/zinc/03/09/84/387030984.db2.gz YCYBOFJQFZGZFQ-UHFFFAOYSA-N 0 0 231.013 0.023 10 0 BCAERN O[C@@H](c1cscn1)[C@@H]1COCCN1 ZINC000575462274 387034424 /nfs/dbraw/zinc/03/44/24/387034424.db2.gz NBUMVXTUXJVKCV-POYBYMJQSA-N 0 0 200.263 0.165 10 0 BCAERN COC(=O)COc1cc(C(F)(F)F)[nH]n1 ZINC000575422863 387036553 /nfs/dbraw/zinc/03/65/53/387036553.db2.gz JPDOHQXBJCGDMT-UHFFFAOYSA-N 0 0 224.138 0.980 10 0 BCAERN Cn1nnnc1C1N=NC(=S)S1 ZINC000575459662 387036595 /nfs/dbraw/zinc/03/65/95/387036595.db2.gz AWNDRZMKDAUBNM-UHFFFAOYSA-N 0 0 200.252 0.017 10 0 BCAERN NS(=O)(=O)C[C@H]1CC12CCOCC2 ZINC000575459715 387037584 /nfs/dbraw/zinc/03/75/84/387037584.db2.gz IWFNSWDRHOGPGF-SSDOTTSWSA-N 0 0 205.279 0.092 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000399065015 387050859 /nfs/dbraw/zinc/05/08/59/387050859.db2.gz JZDNSCMKMRZJFH-SRVKXCTJSA-N 0 0 239.315 0.975 10 0 BCAERN Cn1cccc1C(=O)CN1CC[C@@H](CCO)C1 ZINC000227573329 387057000 /nfs/dbraw/zinc/05/70/00/387057000.db2.gz WZNMBNNNCAXLNX-NSHDSACASA-N 0 0 236.315 0.912 10 0 BCAERN NS(=O)(=O)N[C@@H]1CCCSCC1 ZINC000575464837 387059203 /nfs/dbraw/zinc/05/92/03/387059203.db2.gz VNTUZIWRDSEGII-ZCFIWIBFSA-N 0 0 210.324 0.065 10 0 BCAERN CC(C)(O)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398915066 387019131 /nfs/dbraw/zinc/01/91/31/387019131.db2.gz PHZGXXXUBNJWNC-IVZWLZJFSA-N 0 0 227.304 0.377 10 0 BCAERN Cn1ncc(Br)c1-c1n[nH]c(N)n1 ZINC000575458127 387021847 /nfs/dbraw/zinc/02/18/47/387021847.db2.gz LWGMZZCHBDUCNL-UHFFFAOYSA-N 0 0 243.068 0.380 10 0 BCAERN NC(=O)[C@@H](N)c1ccncc1Br ZINC000575577024 387028427 /nfs/dbraw/zinc/02/84/27/387028427.db2.gz CTAHGFJPBSCQRU-LURJTMIESA-N 0 0 230.065 0.329 10 0 BCAERN Cn1nc(Br)cc1[C@@H]1CC(=O)NN1 ZINC000575576720 387028949 /nfs/dbraw/zinc/02/89/49/387028949.db2.gz NVQFZBSEBXYNRO-BYPYZUCNSA-N 0 0 245.080 0.248 10 0 BCAERN CCn1cc(CNN)nc1Br ZINC000575576979 387029311 /nfs/dbraw/zinc/02/93/11/387029311.db2.gz AFEBWVWWYLRFKF-UHFFFAOYSA-N 0 0 219.086 0.629 10 0 BCAERN Cn1nnc(-c2ccc(Br)nn2)n1 ZINC000575467204 387077812 /nfs/dbraw/zinc/07/78/12/387077812.db2.gz ZXFBWAFBWJFCFG-UHFFFAOYSA-N 0 0 241.052 0.430 10 0 BCAERN N[C@]1(c2ccsn2)CCS(=O)(=O)C1 ZINC000575469852 387085393 /nfs/dbraw/zinc/08/53/93/387085393.db2.gz WAKCKCZNTPOMAO-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN CN1CCOC[C@@H]1c1nc(Cl)n[nH]1 ZINC000575468886 387094785 /nfs/dbraw/zinc/09/47/85/387094785.db2.gz APNQEFWZHVIMQV-RXMQYKEDSA-N 0 0 202.645 0.461 10 0 BCAERN CCN(C(=O)N1CCOC[C@@H]1C(N)=O)C(C)C ZINC000119196689 387103688 /nfs/dbraw/zinc/10/36/88/387103688.db2.gz XBGPLYSENUOKLC-SECBINFHSA-N 0 0 243.307 0.023 10 0 BCAERN Cn1ncc(Cl)c1C1N=NC(=O)O1 ZINC000575472050 387109585 /nfs/dbraw/zinc/10/95/85/387109585.db2.gz BDOBJEOXGIOOKZ-UHFFFAOYSA-N 0 0 200.585 0.829 10 0 BCAERN C[C@H](CN1[C@H](C)COC[C@H]1C)CS(C)(=O)=O ZINC000119365717 387122496 /nfs/dbraw/zinc/12/24/96/387122496.db2.gz ISXWAJWSBGUUQF-GMTAPVOTSA-N 0 0 249.376 0.776 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)N1CCOCC1 ZINC000085696634 134524820 /nfs/dbraw/zinc/52/48/20/134524820.db2.gz WSNULNWDMZDMSR-ZJUUUORDSA-N 0 0 228.292 0.189 10 0 BCAERN COC(=O)CN1C(=O)CCc2ncccc21 ZINC000575442679 387145428 /nfs/dbraw/zinc/14/54/28/387145428.db2.gz CFRUIQZMWKWNEH-UHFFFAOYSA-N 0 0 220.228 0.534 10 0 BCAERN CCCCOC[C@H](O)Cn1nnc(C2CC2)n1 ZINC000193417637 387146539 /nfs/dbraw/zinc/14/65/39/387146539.db2.gz ZQWTYXQNCLHGMS-SNVBAGLBSA-N 0 0 240.307 0.728 10 0 BCAERN COC(=O)C1(CNC(=O)N[C@H]2C[C@H]2C)CC1 ZINC000186851802 387148932 /nfs/dbraw/zinc/14/89/32/387148932.db2.gz XOUDFKQOMKWMHF-SFYZADRCSA-N 0 0 226.276 0.647 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1ccccn1 ZINC000085274925 387154884 /nfs/dbraw/zinc/15/48/84/387154884.db2.gz OSHMQQLYKVDOGG-DTWKUNHWSA-N 0 0 210.233 0.005 10 0 BCAERN CCOC(=O)Cc1cnc(N(C)C)[nH]c1=O ZINC000260720139 387159040 /nfs/dbraw/zinc/15/90/40/387159040.db2.gz KGXIUXFINCXHBZ-UHFFFAOYSA-N 0 0 225.248 0.354 10 0 BCAERN [NH3+]C[C@@H](c1cc[nH]n1)C1(C(=O)[O-])CCC1 ZINC000536953159 387164732 /nfs/dbraw/zinc/16/47/32/387164732.db2.gz HHSRJNBDEYITOZ-ZETCQYMHSA-N 0 0 209.249 0.707 10 0 BCAERN CC(C)N(C)[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000536957400 387170383 /nfs/dbraw/zinc/17/03/83/387170383.db2.gz DLJRBZCYZPQYFS-BDAKNGLRSA-N 0 0 200.282 0.389 10 0 BCAERN NS(=O)(=O)c1cnn2ccc(Cl)nc12 ZINC000536957086 387170414 /nfs/dbraw/zinc/17/04/14/387170414.db2.gz CKAAMVXVCWYVMN-UHFFFAOYSA-N 0 0 232.652 0.030 10 0 BCAERN CCN(CC)Cc1nc(N2CCOCC2)n[nH]1 ZINC000536958174 387171447 /nfs/dbraw/zinc/17/14/47/387171447.db2.gz WSIFIIXZKPNUOS-UHFFFAOYSA-N 0 0 239.323 0.483 10 0 BCAERN CN([C@H]1CCCC12CC2)S(N)(=O)=O ZINC000575589399 387185475 /nfs/dbraw/zinc/18/54/75/387185475.db2.gz FBQOUWHNSNERHH-ZETCQYMHSA-N 0 0 204.295 0.454 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CSCN2)[C@@H]1C ZINC000575590950 387204826 /nfs/dbraw/zinc/20/48/26/387204826.db2.gz UDKBAMXSLHEBMY-PRJMDXOYSA-N 0 0 200.307 0.516 10 0 BCAERN Cn1ncc(N2CN=NC2=S)c1Cl ZINC000575592895 387219730 /nfs/dbraw/zinc/21/97/30/387219730.db2.gz SEDNISRJTBCXHK-UHFFFAOYSA-N 0 0 215.669 0.943 10 0 BCAERN CCN(CC)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000187925833 387220936 /nfs/dbraw/zinc/22/09/36/387220936.db2.gz AYQYXENYGWMUAF-UHFFFAOYSA-N 0 0 239.319 0.659 10 0 BCAERN CC[C@H](O)CN1CC(NC(=O)C2CCC2)C1 ZINC000187967515 387222687 /nfs/dbraw/zinc/22/26/87/387222687.db2.gz VMSQTNHWUPHQBI-NSHDSACASA-N 0 0 226.320 0.358 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CCNC(=O)C1 ZINC000230169242 387238794 /nfs/dbraw/zinc/23/87/94/387238794.db2.gz JKESECKYADGBIX-IUCAKERBSA-N 0 0 210.277 0.381 10 0 BCAERN CNS(=O)(=O)N[C@H](C)c1cccs1 ZINC000284993308 387247787 /nfs/dbraw/zinc/24/77/87/387247787.db2.gz CPDAUIJEASUBHR-ZCFIWIBFSA-N 0 0 220.319 0.863 10 0 BCAERN CNS(=O)(=O)N[C@@H](C)c1cccs1 ZINC000284993303 387247897 /nfs/dbraw/zinc/24/78/97/387247897.db2.gz CPDAUIJEASUBHR-LURJTMIESA-N 0 0 220.319 0.863 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1Cc1nncn1C ZINC000120763154 387194891 /nfs/dbraw/zinc/19/48/91/387194891.db2.gz CEDXVBVUKPCHAC-RKDXNWHRSA-N 0 0 210.281 0.424 10 0 BCAERN CO[C@]1(C(=O)NCCCCF)CCOC1 ZINC000360820988 387198772 /nfs/dbraw/zinc/19/87/72/387198772.db2.gz YGWGEDFWYGNPFL-SNVBAGLBSA-N 0 0 219.256 0.658 10 0 BCAERN Cn1ncc(Br)c1CNC#N ZINC000575485072 387255036 /nfs/dbraw/zinc/25/50/36/387255036.db2.gz YLCWMNHTOUKBQU-UHFFFAOYSA-N 0 0 215.054 0.753 10 0 BCAERN C[C@@H]1N[C@@H](C)C(=O)N1CC1CSC1 ZINC000575490324 387264076 /nfs/dbraw/zinc/26/40/76/387264076.db2.gz KIBKCUSECOHXOR-NKWVEPMBSA-N 0 0 200.307 0.516 10 0 BCAERN COc1ccc([C@H]2NC(=O)[C@H](C)N2)s1 ZINC000306545106 387287448 /nfs/dbraw/zinc/28/74/48/387287448.db2.gz VOAIPIMUOKBYNU-YLWLKBPMSA-N 0 0 212.274 0.863 10 0 BCAERN COC(=O)c1ccc(NCC(F)(F)CN)nn1 ZINC000162663843 387357407 /nfs/dbraw/zinc/35/74/07/387357407.db2.gz FHFPAXFDHGFTPE-UHFFFAOYSA-N 0 0 246.217 0.269 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NCC2CC(O)C2)CO1 ZINC000162205915 387327333 /nfs/dbraw/zinc/32/73/33/387327333.db2.gz OMGQMDAKLVAAKH-RJQCTPFPSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)(C)NC(=O)Nc1nnns1 ZINC000575497393 387328946 /nfs/dbraw/zinc/32/89/46/387328946.db2.gz XPNGTKOHMIMNQR-UHFFFAOYSA-N 0 0 201.255 0.853 10 0 BCAERN C[N@H+](C[C@H](O)C(F)(F)F)[C@H]1CCC[C@@H]1O ZINC000352702721 387441619 /nfs/dbraw/zinc/44/16/19/387441619.db2.gz YDELRCAKRINJCO-FXQIFTODSA-N 0 0 227.226 0.755 10 0 BCAERN CCN(CCO)Cc1ncccc1C(=O)OC ZINC000304174283 387444740 /nfs/dbraw/zinc/44/47/40/387444740.db2.gz MOMFNGURHHLKSM-UHFFFAOYSA-N 0 0 238.287 0.682 10 0 BCAERN Cc1cnc(CSC[C@H](O)CO)nc1 ZINC000361006643 387388093 /nfs/dbraw/zinc/38/80/93/387388093.db2.gz JAYPSTFLKUYETH-MRVPVSSYSA-N 0 0 214.290 0.371 10 0 BCAERN Cc1nnc(N[C@@H]2CCc3ncnn3C2)s1 ZINC000265862084 387399608 /nfs/dbraw/zinc/39/96/08/387399608.db2.gz SEBWCAKYNCJTKK-SSDOTTSWSA-N 0 0 236.304 0.865 10 0 BCAERN CS(=O)(=O)Cc1noc(NC2CC2)n1 ZINC000053750687 387494042 /nfs/dbraw/zinc/49/40/42/387494042.db2.gz NPUQXHATUMRPNL-UHFFFAOYSA-N 0 0 217.250 0.189 10 0 BCAERN C[C@H]1Cn2ncc(N3CCOC3=O)c2CN1 ZINC000584626998 387504137 /nfs/dbraw/zinc/50/41/37/387504137.db2.gz AKEPFYUJNVNHTC-ZETCQYMHSA-N 0 0 222.248 0.331 10 0 BCAERN CC(=O)NC1CN(c2cncc(Cl)n2)C1 ZINC000278577434 387543632 /nfs/dbraw/zinc/54/36/32/387543632.db2.gz CINOHKDXFADSCX-UHFFFAOYSA-N 0 0 226.667 0.455 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CCC(=O)NC1 ZINC000324735947 387518196 /nfs/dbraw/zinc/51/81/96/387518196.db2.gz KPGBQKULVPFKOJ-BDAKNGLRSA-N 0 0 242.319 0.036 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)Nc1cc(F)cc(F)c1 ZINC000027027579 387527450 /nfs/dbraw/zinc/52/74/50/387527450.db2.gz VRIZQEUGPVKQPH-RXMQYKEDSA-N 0 0 243.213 0.960 10 0 BCAERN O=C(/C=C/C1CC1)N1CCOC[C@H]1c1nc[nH]n1 ZINC000375323984 387529493 /nfs/dbraw/zinc/52/94/93/387529493.db2.gz MVONORNBGPMHNB-FSIBCCDJSA-N 0 0 248.286 0.671 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)NCCSC ZINC000388801023 387487013 /nfs/dbraw/zinc/48/70/13/387487013.db2.gz OOXDBLZGHXJXQC-YUMQZZPRSA-N 0 0 205.323 0.873 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1cccnn1 ZINC000527535344 387628295 /nfs/dbraw/zinc/62/82/95/387628295.db2.gz LKMDQJXSQJLLPI-WPRPVWTQSA-N 0 0 221.260 0.462 10 0 BCAERN CC[C@H](NC(=O)C12CCC(CC1)C2)C(N)=O ZINC000362258775 387590064 /nfs/dbraw/zinc/59/00/64/387590064.db2.gz BSVIQAIPRUVYQP-XEVUQIKYSA-N 0 0 224.304 0.947 10 0 BCAERN NS(=O)(=O)c1sc(Cl)cc1C=O ZINC000306347507 387594785 /nfs/dbraw/zinc/59/47/85/387594785.db2.gz RCDDWEIXLDQMSU-UHFFFAOYSA-N 0 0 225.678 0.861 10 0 BCAERN COCc1nc(CSC[C@@H](O)CO)cs1 ZINC000362307881 387594968 /nfs/dbraw/zinc/59/49/68/387594968.db2.gz CDNZULFHIBJMOR-QMMMGPOBSA-N 0 0 249.357 0.876 10 0 BCAERN O=S1(=O)CCN[C@@H]2[C@@H]1CCC21CC1 ZINC000575545538 387628877 /nfs/dbraw/zinc/62/88/77/387628877.db2.gz MNQPUZNWCCIJSP-JGVFFNPUSA-N 0 0 201.291 0.316 10 0 BCAERN C[C@H]1CCC[C@]1(O)CNC(=O)[C@@H]1CCCO1 ZINC000327966899 387599633 /nfs/dbraw/zinc/59/96/33/387599633.db2.gz FAZZKZGKFAPEHW-NHCYSSNCSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@H](NS(=O)(=O)C1CC1)[C@H]1CCCO1 ZINC000122879935 387609102 /nfs/dbraw/zinc/60/91/02/387609102.db2.gz WBOZQASYLAOUNY-IONNQARKSA-N 0 0 219.306 0.636 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1cccnn1 ZINC000527535253 387629222 /nfs/dbraw/zinc/62/92/22/387629222.db2.gz KUCGKFJTCYDRLL-SCZZXKLOSA-N 0 0 221.260 0.510 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCc3ncnn3C2)on1 ZINC000112663208 387544854 /nfs/dbraw/zinc/54/48/54/387544854.db2.gz HMHPMZSGFNKWNO-MRVPVSSYSA-N 0 0 247.258 0.319 10 0 BCAERN C[C@@H](NC(=O)c1ccc(=O)[nH]c1)[C@@H]1CCCO1 ZINC000035236859 387560758 /nfs/dbraw/zinc/56/07/58/387560758.db2.gz AFZPCPCUUYHABO-SCZZXKLOSA-N 0 0 236.271 0.672 10 0 BCAERN O=C(NCC1CC=CC1)[C@H]1CNC(=O)C1 ZINC000527536484 387630526 /nfs/dbraw/zinc/63/05/26/387630526.db2.gz RZZSLUMFIPQLIL-SECBINFHSA-N 0 0 208.261 0.205 10 0 BCAERN CC(C)[C@H]1NCC(=O)N1C1CSC1 ZINC000575550244 387643559 /nfs/dbraw/zinc/64/35/59/387643559.db2.gz QUANJNITEHSBFW-VIFPVBQESA-N 0 0 200.307 0.516 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)NC1CCOCC1 ZINC000125674016 387663222 /nfs/dbraw/zinc/66/32/22/387663222.db2.gz UODNUXWPEBQAER-WPRPVWTQSA-N 0 0 228.292 0.642 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCN(C)C(=O)C1)C1CC1 ZINC000044332188 387677619 /nfs/dbraw/zinc/67/76/19/387677619.db2.gz ZPOJXPQWCBHIHS-WPRPVWTQSA-N 0 0 224.304 0.770 10 0 BCAERN NS(=O)(=O)c1c[nH]nc1C1(Cl)CC1 ZINC000575560770 387699124 /nfs/dbraw/zinc/69/91/24/387699124.db2.gz XGMBZDPRTSRTMU-UHFFFAOYSA-N 0 0 221.669 0.285 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CC[C@H](CCO)C1 ZINC000126936493 387699595 /nfs/dbraw/zinc/69/95/95/387699595.db2.gz DAOOFRJOOCOULR-SECBINFHSA-N 0 0 236.271 0.219 10 0 BCAERN Cc1c(Cl)cncc1NS(N)(=O)=O ZINC000575559476 387700940 /nfs/dbraw/zinc/70/09/40/387700940.db2.gz PUBPHXPBFDYFAJ-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN C[C@]12CCCC[C@H]1CN2C(=O)[C@H]1CNC(=O)C1 ZINC000629614272 387717661 /nfs/dbraw/zinc/71/76/61/387717661.db2.gz WZJJIZKEFACXKI-NRUUGDAUSA-N 0 0 236.315 0.914 10 0 BCAERN COC(=O)C1(C(=O)N[C@@H](C)[C@@H]2CCCO2)CC1 ZINC000127774982 387725412 /nfs/dbraw/zinc/72/54/12/387725412.db2.gz BMBAPOHUISZMSM-IUCAKERBSA-N 0 0 241.287 0.623 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12COC[C@@H]2C ZINC000575566918 387734390 /nfs/dbraw/zinc/73/43/90/387734390.db2.gz WRXCLLVIQSFPSD-GEVIPFJHSA-N 0 0 206.625 0.530 10 0 BCAERN O=C1CSC[C@@H]1C[C@@H]1COCCO1 ZINC000575566911 387734540 /nfs/dbraw/zinc/73/45/40/387734540.db2.gz HHVZKCUKGHQECK-JGVFFNPUSA-N 0 0 202.275 0.724 10 0 BCAERN C[C@@H]1C(=O)NN[C@]12CCCSCC2 ZINC000575567190 387735569 /nfs/dbraw/zinc/73/55/69/387735569.db2.gz OAKHHDPLRPBLOI-APPZFPTMSA-N 0 0 200.307 0.913 10 0 BCAERN COC[C@H](C)C(=O)NCCOCC(F)F ZINC000188763249 387798895 /nfs/dbraw/zinc/79/88/95/387798895.db2.gz KJJRGWUVNBBHBP-ZETCQYMHSA-N 0 0 225.235 0.667 10 0 BCAERN NC(=O)c1c[nH]cc(Br)c1=O ZINC000575624320 387811747 /nfs/dbraw/zinc/81/17/47/387811747.db2.gz ZGGGIPGGPMUENV-UHFFFAOYSA-N 0 0 217.022 0.236 10 0 BCAERN Cc1ccccc1[C@@H]1C[C@@H]2C(=O)NCCN2N1 ZINC000575627306 387825352 /nfs/dbraw/zinc/82/53/52/387825352.db2.gz UYSKZAOJRPVHKX-NWDGAFQWSA-N 0 0 231.299 0.745 10 0 BCAERN COC(=O)Cc1cc(N)c(OC)cc1N ZINC000575637797 387831980 /nfs/dbraw/zinc/83/19/80/387831980.db2.gz KYZKYWWISUQPCZ-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)Cc1cc(O)c([N+](=O)[O-])cc1N ZINC000575638620 387832408 /nfs/dbraw/zinc/83/24/08/387832408.db2.gz DWUNZMJOCWYGJU-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1c(OC)cc(N)cc1[N+](=O)[O-] ZINC000575638835 387833694 /nfs/dbraw/zinc/83/36/94/387833694.db2.gz DIKIFWAOTULWSO-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1c(N)cc([N+](=O)[O-])cc1O ZINC000575638534 387837234 /nfs/dbraw/zinc/83/72/34/387837234.db2.gz CKMXQKXBCSNPFW-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)c1cc([N+](=O)[O-])cc(N)c1OC ZINC000575640383 387839244 /nfs/dbraw/zinc/83/92/44/387839244.db2.gz MKXTYAQXIRBRQN-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN COC(=O)Cc1ccc([N+](=O)[O-])c(N)c1OC ZINC000575640763 387840108 /nfs/dbraw/zinc/84/01/08/387840108.db2.gz OTWNHPUAJMNJOJ-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)c1ccc(O)c(N)c1[N+](=O)[O-] ZINC000575641995 387846554 /nfs/dbraw/zinc/84/65/54/387846554.db2.gz ZERUWZHRLRWPFL-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1ccc(OC)c([N+](=O)[O-])c1N ZINC000575641387 387846965 /nfs/dbraw/zinc/84/69/65/387846965.db2.gz SJYITGOSINVHMV-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1c(N)c([N+](=O)[O-])ccc1OC ZINC000575641377 387847866 /nfs/dbraw/zinc/84/78/66/387847866.db2.gz SEBVFBKKAVHHRB-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN CCNS(=O)(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000062521619 387853748 /nfs/dbraw/zinc/85/37/48/387853748.db2.gz UEKLDPFSYWOFDV-VHSXEESVSA-N 0 0 248.348 0.484 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)[C@H](C)C1CC1 ZINC000192874304 387857260 /nfs/dbraw/zinc/85/72/60/387857260.db2.gz YTNIENPLAGHRQL-RNFRBKRXSA-N 0 0 213.281 0.300 10 0 BCAERN CN(C)S(=O)(=O)N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000645850758 387867740 /nfs/dbraw/zinc/86/77/40/387867740.db2.gz RCJCEGZTOWOTKD-DJLDLDEBSA-N 0 0 218.322 0.571 10 0 BCAERN COc1cc([N+](=O)[O-])cc(C#N)c1CO ZINC000575645857 387876962 /nfs/dbraw/zinc/87/69/62/387876962.db2.gz GJZLFYJHPYAVKW-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CCCC1(CNC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000151934283 387879528 /nfs/dbraw/zinc/87/95/28/387879528.db2.gz IETBGWWIAOZSSR-VIFPVBQESA-N 0 0 224.304 0.819 10 0 BCAERN CCOc1c(C#N)ccc(C(N)=O)c1O ZINC000575646860 387881412 /nfs/dbraw/zinc/88/14/12/387881412.db2.gz WXVYJEVLXPTEJG-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN NC(=O)c1cc(OC(F)(F)F)cc(=O)[nH]1 ZINC000238617347 387885773 /nfs/dbraw/zinc/88/57/73/387885773.db2.gz KKDAVUCRPLZUEY-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN CC[C@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194618962 387887243 /nfs/dbraw/zinc/88/72/43/387887243.db2.gz AQJLVRRNPPETKA-VHSXEESVSA-N 0 0 214.309 0.479 10 0 BCAERN CCc1nnc(CN2CCOCC2(C)C)n1C ZINC000195102672 387906185 /nfs/dbraw/zinc/90/61/85/387906185.db2.gz ZRKPAVJBMAXCBD-UHFFFAOYSA-N 0 0 238.335 0.988 10 0 BCAERN C[C@H](CO)NC(=O)N[C@@H]1COc2ccccc21 ZINC000195198373 387907802 /nfs/dbraw/zinc/90/78/02/387907802.db2.gz VZRPHQSNMWRTSD-PSASIEDQSA-N 0 0 236.271 0.800 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660230 135092929 /nfs/dbraw/zinc/09/29/29/135092929.db2.gz AVBSDBLIPOUXSC-BDAKNGLRSA-N 0 0 249.376 0.766 10 0 BCAERN C[C@H](O)[C@H]1CCN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000246084840 388006990 /nfs/dbraw/zinc/00/69/90/388006990.db2.gz IDQYDAWZPOOMJE-VPOLOUISSA-N 0 0 227.304 0.783 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCC[C@@H]2O)n(C)n1 ZINC000090121761 177789250 /nfs/dbraw/zinc/78/92/50/177789250.db2.gz PUDOKGLGDWDWBJ-ONGXEEELSA-N 0 0 237.303 0.619 10 0 BCAERN O=C(c1ccc[nH]1)N1CC[C@@H](N2CCOCC2)C1 ZINC000082277663 388021381 /nfs/dbraw/zinc/02/13/81/388021381.db2.gz VKHXBMDLIRPRIN-LLVKDONJSA-N 0 0 249.314 0.561 10 0 BCAERN Nc1cc(Br)c(CO)cn1 ZINC000306316613 388034779 /nfs/dbraw/zinc/03/47/79/388034779.db2.gz CUQQIYNZKPSPJO-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2ccccc2N)C1 ZINC000083888779 388065063 /nfs/dbraw/zinc/06/50/63/388065063.db2.gz YMNFPUTWWBYCMK-JTQLQIEISA-N 0 0 249.314 0.329 10 0 BCAERN CN1C(=O)CC[C@@H](Nc2ccccn2)C1=O ZINC000084407205 388077863 /nfs/dbraw/zinc/07/78/63/388077863.db2.gz VNFAYEFVVUWAIJ-MRVPVSSYSA-N 0 0 219.244 0.641 10 0 BCAERN CCc1nnc(CN2CCO[C@H](CC)C2)n1C ZINC000195061685 388085857 /nfs/dbraw/zinc/08/58/57/388085857.db2.gz JTRIWCOHQWSNHF-SNVBAGLBSA-N 0 0 238.335 0.988 10 0 BCAERN C[C@@H](N)c1nc2c(s1)CS(=O)(=O)CC2 ZINC000042332441 388087476 /nfs/dbraw/zinc/08/74/76/388087476.db2.gz MNXSKAJLIYVDDT-RXMQYKEDSA-N 0 0 232.330 0.634 10 0 BCAERN CCn1c(C)nnc1CN1C[C@@H](O)C(C)(C)C1 ZINC000447799551 388094006 /nfs/dbraw/zinc/09/40/06/388094006.db2.gz JOWLSSVMAMFFKB-SNVBAGLBSA-N 0 0 238.335 0.809 10 0 BCAERN CCS(=O)(=O)c1cnc(Cl)nc1 ZINC000071494412 388095229 /nfs/dbraw/zinc/09/52/29/388095229.db2.gz IIECMHFGFSSLAN-UHFFFAOYSA-N 0 0 206.654 0.924 10 0 BCAERN Cc1nc(N)nc(NC[C@@H](O)C(C)(C)C)n1 ZINC000324426015 388118583 /nfs/dbraw/zinc/11/85/83/388118583.db2.gz VAMZPFIFJRYOFR-SSDOTTSWSA-N 0 0 225.296 0.581 10 0 BCAERN Cc1cc(C(=O)NC(=O)NC(C)C)no1 ZINC000003623631 177773032 /nfs/dbraw/zinc/77/30/32/177773032.db2.gz JMGUHFZZLVKKGZ-UHFFFAOYSA-N 0 0 211.221 0.831 10 0 BCAERN Nc1cccnc1S(=O)(=O)CC(F)F ZINC000042193390 388273739 /nfs/dbraw/zinc/27/37/39/388273739.db2.gz STZHIVFJHHJQBE-UHFFFAOYSA-N 0 0 222.216 0.703 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)N1CCCO[C@H](C)C1 ZINC000371303770 388346133 /nfs/dbraw/zinc/34/61/33/388346133.db2.gz PTOKEMCDIPDOMW-OUAUKWLOSA-N 0 0 242.319 0.984 10 0 BCAERN CO[C@]1(C(=O)Nc2cccnc2)CCOC1 ZINC000276455470 388349204 /nfs/dbraw/zinc/34/92/04/388349204.db2.gz OACQXKKNMDSVNE-LLVKDONJSA-N 0 0 222.244 0.826 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2CCC[C@@H]2O)nn1 ZINC000277053048 388352409 /nfs/dbraw/zinc/35/24/09/388352409.db2.gz HEDJUWLXOWMWMD-APPZFPTMSA-N 0 0 237.259 0.589 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CC(F)(F)CN1 ZINC000646417353 388353863 /nfs/dbraw/zinc/35/38/63/388353863.db2.gz GRDRZAHOWRXQRN-HRDYMLBCSA-N 0 0 248.273 0.403 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CC(F)(F)CN1 ZINC000646417354 388353937 /nfs/dbraw/zinc/35/39/37/388353937.db2.gz GRDRZAHOWRXQRN-IWSPIJDZSA-N 0 0 248.273 0.403 10 0 BCAERN CN1C=NN2C=C(c3ccccc3)N(C)[C@H]12 ZINC000057471588 388360425 /nfs/dbraw/zinc/36/04/25/388360425.db2.gz MYDWPPFUKCIXDJ-LBPRGKRZSA-N 0 0 214.272 0.768 10 0 BCAERN CN1C=NN2C=C(c3ccccc3)N(C)[C@@H]12 ZINC000057471589 388360758 /nfs/dbraw/zinc/36/07/58/388360758.db2.gz MYDWPPFUKCIXDJ-GFCCVEGCSA-N 0 0 214.272 0.768 10 0 BCAERN COC(=O)CN1CCO[C@@H]2CCCC[C@H]21 ZINC000217347120 388370686 /nfs/dbraw/zinc/37/06/86/388370686.db2.gz APAKGGOCHHORSB-NXEZZACHSA-N 0 0 213.277 0.803 10 0 BCAERN CC[C@H](NC(=O)c1cccc(F)n1)C(N)=O ZINC000291737090 388377474 /nfs/dbraw/zinc/37/74/74/388377474.db2.gz SDMLHBUEKKETJM-LURJTMIESA-N 0 0 225.223 0.214 10 0 BCAERN CCN1C(=O)CN[C@]12CCCSC2 ZINC000307300263 388390005 /nfs/dbraw/zinc/39/00/05/388390005.db2.gz VYPKFUBWUBQEEJ-SECBINFHSA-N 0 0 200.307 0.661 10 0 BCAERN CC(C)(C)OC(=O)N1C(=O)CC[C@@]12COC2=O ZINC000209950321 256674016 /nfs/dbraw/zinc/67/40/16/256674016.db2.gz GETMGTXKOWZOHG-NSHDSACASA-N 0 0 241.243 0.840 10 0 BCAERN CCc1cc(NC(=O)[C@H]2NCCO[C@@H]2C)n[nH]1 ZINC000328122183 388402736 /nfs/dbraw/zinc/40/27/36/388402736.db2.gz LMVJYSPDEYLQDA-XCBNKYQSSA-N 0 0 238.291 0.288 10 0 BCAERN O=c1[nH]cnc2c1cnn2-c1cccnc1 ZINC000090646494 388443016 /nfs/dbraw/zinc/44/30/16/388443016.db2.gz SNGKJKRAKWLJBM-UHFFFAOYSA-N 0 0 213.200 0.504 10 0 BCAERN CSCCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000335087140 388448258 /nfs/dbraw/zinc/44/82/58/388448258.db2.gz RJHGKXRKTIFUJW-IUCAKERBSA-N 0 0 217.334 0.969 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1CCCS1 ZINC000337800740 388473677 /nfs/dbraw/zinc/47/36/77/388473677.db2.gz YRFFDPGNTMVUDN-XHNCKOQMSA-N 0 0 242.344 0.665 10 0 BCAERN CCCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337782120 388473946 /nfs/dbraw/zinc/47/39/46/388473946.db2.gz MVSHIJDFBVSZET-IUCAKERBSA-N 0 0 212.293 0.960 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1CCCCO1 ZINC000337774958 388474301 /nfs/dbraw/zinc/47/43/01/388474301.db2.gz JKSBQQGZOFJVRH-IVZWLZJFSA-N 0 0 240.303 0.339 10 0 BCAERN CSCCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337794946 388474411 /nfs/dbraw/zinc/47/44/11/388474411.db2.gz VOYXGQZQZSHLBO-BDAKNGLRSA-N 0 0 244.360 0.913 10 0 BCAERN Cc1ccc(CN2CC[C@@]([NH3+])(C(=O)[O-])C2)o1 ZINC000067784887 388407294 /nfs/dbraw/zinc/40/72/94/388407294.db2.gz ZKISVCNQDDYKLL-NSHDSACASA-N 0 0 224.260 0.576 10 0 BCAERN Nc1nn([C@@H]2CCOC2=O)cc1Br ZINC000040516102 388420246 /nfs/dbraw/zinc/42/02/46/388420246.db2.gz HFRFEBGQSLKYGY-RXMQYKEDSA-N 0 0 246.064 0.716 10 0 BCAERN CC[C@H](NC(=O)c1ccc(O)c(C)c1)C(N)=O ZINC000298327344 388438568 /nfs/dbraw/zinc/43/85/68/388438568.db2.gz REODNXQKKSNWPB-VIFPVBQESA-N 0 0 236.271 0.694 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](CO)CC(C)C)CCOC1 ZINC000353453249 388542245 /nfs/dbraw/zinc/54/22/45/388542245.db2.gz YEYIRDBNYFZKRB-ZYHUDNBSSA-N 0 0 245.319 0.315 10 0 BCAERN CC[C@H](NC(=O)C1CCSCC1)C(N)=O ZINC000355262436 388546333 /nfs/dbraw/zinc/54/63/33/388546333.db2.gz GSDNHLDIDXDIBZ-QMMMGPOBSA-N 0 0 230.333 0.510 10 0 BCAERN CO[C@]1(C(=O)Nc2nccs2)CCOC1 ZINC000355477016 388547450 /nfs/dbraw/zinc/54/74/50/388547450.db2.gz QNGNKNYDOLDASF-SECBINFHSA-N 0 0 228.273 0.887 10 0 BCAERN CO[C@@]1(C(=O)NCC2(O)CCCC2)CCOC1 ZINC000356337601 388548181 /nfs/dbraw/zinc/54/81/81/388548181.db2.gz XOBNXVGWHYOBRS-LBPRGKRZSA-N 0 0 243.303 0.213 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC(C)(C)O)CCOC1 ZINC000356325984 388548222 /nfs/dbraw/zinc/54/82/22/388548222.db2.gz CNXYSRLJMZOMTH-NSHDSACASA-N 0 0 231.292 0.021 10 0 BCAERN O=C(/C=C\c1cccnc1)N1CCO[C@@H](CO)C1 ZINC000310560164 388484577 /nfs/dbraw/zinc/48/45/77/388484577.db2.gz RMPJPGMLWHPSAF-VSQXVHSFSA-N 0 0 248.282 0.315 10 0 BCAERN CSCCCC(=O)N1CCO[C@H](CO)C1 ZINC000339942781 388487807 /nfs/dbraw/zinc/48/78/07/388487807.db2.gz XVSXBNZCPJDPFN-VIFPVBQESA-N 0 0 233.333 0.349 10 0 BCAERN C[C@H](NC(=O)c1ccc(=O)n(C)c1)C1CC1 ZINC000194400745 388489352 /nfs/dbraw/zinc/48/93/52/388489352.db2.gz VUSWZSINOQKZDC-QMMMGPOBSA-N 0 0 220.272 0.914 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2C[C@H](O)C2(C)C)CCOC1 ZINC000356796398 388550786 /nfs/dbraw/zinc/55/07/86/388550786.db2.gz OLIQZGXFNUSKDL-VDDIYKPWSA-N 0 0 243.303 0.068 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CSC[C@@H]2C)CCOC1 ZINC000342339639 388498105 /nfs/dbraw/zinc/49/81/05/388498105.db2.gz FAYFGZPFDMQOIB-IQJOONFLSA-N 0 0 245.344 0.660 10 0 BCAERN CO[C@]1(C(=O)N(C)[C@@H]2CCOC2)CCOC1 ZINC000342687991 388499277 /nfs/dbraw/zinc/49/92/77/388499277.db2.gz NGHCCIGTWGKHPZ-MWLCHTKSSA-N 0 0 229.276 0.039 10 0 BCAERN CCS(=O)(=O)NC[C@H]1CCO[C@@H]1C(C)C ZINC000343737943 388502367 /nfs/dbraw/zinc/50/23/67/388502367.db2.gz BKAJKMXBBVCYLB-NXEZZACHSA-N 0 0 235.349 0.987 10 0 BCAERN COCc1ccc(CN[C@H]2CCCNC2=O)o1 ZINC000344012690 388504907 /nfs/dbraw/zinc/50/49/07/388504907.db2.gz YWFJMJFHGSSMBK-NSHDSACASA-N 0 0 238.287 0.794 10 0 BCAERN CNC(=O)[C@H](NC(=O)C(C)(C)C)C(C)C ZINC000178861533 388506217 /nfs/dbraw/zinc/50/62/17/388506217.db2.gz VCZWRAQGZGENLW-MRVPVSSYSA-N 0 0 214.309 0.919 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CC[C@@H](O)C2)CCOC1 ZINC000356618497 388549291 /nfs/dbraw/zinc/54/92/91/388549291.db2.gz JDYBXQHTZIBSHO-CKYFFXLPSA-N 0 0 243.303 0.069 10 0 BCAERN CC1(C)CC(CNC(=O)[C@H]2CNC(=O)C2)C1 ZINC000548059842 388507314 /nfs/dbraw/zinc/50/73/14/388507314.db2.gz JHPWMAZEPLSHQO-SECBINFHSA-N 0 0 224.304 0.675 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2ncccn2)C1 ZINC000344852648 388509993 /nfs/dbraw/zinc/50/99/93/388509993.db2.gz YZMBSLWMILQWNT-ZJUUUORDSA-N 0 0 223.276 0.058 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345295910 388510925 /nfs/dbraw/zinc/51/09/25/388510925.db2.gz FJAZIXMEKBBHEF-GMTAPVOTSA-N 0 0 245.319 0.267 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC(C)(C)OC)C1 ZINC000345517766 388514581 /nfs/dbraw/zinc/51/45/81/388514581.db2.gz IWNBURXFPHNILB-NXEZZACHSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)c2ccccn2)C1 ZINC000345548851 388514667 /nfs/dbraw/zinc/51/46/67/388514667.db2.gz VRSRYIGNFYWZCL-NXEZZACHSA-N 0 0 236.271 0.303 10 0 BCAERN C[C@H]1OCC[C@H]1NCc1ncnn1CCF ZINC000348209106 388526617 /nfs/dbraw/zinc/52/66/17/388526617.db2.gz IVEWMMGBMGTMSH-RKDXNWHRSA-N 0 0 228.271 0.515 10 0 BCAERN CO[C@]1(C(=O)N(C)CC(C)C)CCOC1 ZINC000352578752 388536900 /nfs/dbraw/zinc/53/69/00/388536900.db2.gz ZXLAIYWAVVADDW-LLVKDONJSA-N 0 0 215.293 0.906 10 0 BCAERN Nc1nc(C(=O)N2CCOCC2)cs1 ZINC000055176906 388596135 /nfs/dbraw/zinc/59/61/35/388596135.db2.gz RFACAHRYEXABPC-UHFFFAOYSA-N 0 0 213.262 0.198 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC(C)(F)F)C1 ZINC000328308171 388598188 /nfs/dbraw/zinc/59/81/88/388598188.db2.gz ZIKGTNOBUUPQEY-HTQZYQBOSA-N 0 0 237.246 0.640 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CC(C)(F)F)C1 ZINC000328308174 388598416 /nfs/dbraw/zinc/59/84/16/388598416.db2.gz ZIKGTNOBUUPQEY-SFYZADRCSA-N 0 0 237.246 0.640 10 0 BCAERN CC[C@H](NC(=O)c1ccccc1NC)C(N)=O ZINC000379303493 388606424 /nfs/dbraw/zinc/60/64/24/388606424.db2.gz QZLVOFCQHPJBHW-VIFPVBQESA-N 0 0 235.287 0.722 10 0 BCAERN CC[N@H+](CCO)CCNC(=O)N[C@H](C)C(C)C ZINC000187069413 388606517 /nfs/dbraw/zinc/60/65/17/388606517.db2.gz IEJBVGBPQHRVRV-LLVKDONJSA-N 0 0 245.367 0.644 10 0 BCAERN COC1(C(=O)NCC2CC(O)C2)CCCC1 ZINC000530089484 388607969 /nfs/dbraw/zinc/60/79/69/388607969.db2.gz ILKRSGDODITNDJ-UHFFFAOYSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N[C@H]2CCCC[C@@H]2O)O1 ZINC000187402788 388608444 /nfs/dbraw/zinc/60/84/44/388608444.db2.gz BWOVJLLBZKAVRX-NAKRPEOUSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@](C)(O)C2)O1 ZINC000245962710 388611312 /nfs/dbraw/zinc/61/13/12/388611312.db2.gz DBKJOSDATTUSJD-KKZNHRDASA-N 0 0 213.277 0.537 10 0 BCAERN COC[C@H](C)C(=O)NCC(F)(F)CO ZINC000183874105 388571249 /nfs/dbraw/zinc/57/12/49/388571249.db2.gz QOQADYLVKUULOR-LURJTMIESA-N 0 0 211.208 0.013 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)C[C@@H]1CCCO1 ZINC000385060094 388573659 /nfs/dbraw/zinc/57/36/59/388573659.db2.gz UQYQTQSUMGEJSQ-VWYCJHECSA-N 0 0 227.304 0.927 10 0 BCAERN COC(=O)c1c[n+]([O-])c(C)c(C)c1OC ZINC000065739702 388678502 /nfs/dbraw/zinc/67/85/02/388678502.db2.gz AIKNJHYSIMPFPP-UHFFFAOYSA-N 0 0 211.217 0.732 10 0 in-vitro BCAERN O=C1O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@H]12 ZINC000065748697 388678681 /nfs/dbraw/zinc/67/86/81/388678681.db2.gz PPHFUIUOGMRDON-HLTSFMKQSA-N 0 0 228.244 0.349 10 0 in-vitro BCAERN CS(=O)(=O)CCNc1ccc(N)nc1 ZINC000037750280 388630173 /nfs/dbraw/zinc/63/01/73/388630173.db2.gz CKTFHZZVBXDCEK-UHFFFAOYSA-N 0 0 215.278 0.120 10 0 BCAERN O=C(c1ccccc1)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000403984550 388632749 /nfs/dbraw/zinc/63/27/49/388632749.db2.gz HATANQGXUNLPTM-STQMWFEESA-N 0 0 246.310 0.890 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@H]2C[C@H]2C2CC2)C1 ZINC000246464488 388637894 /nfs/dbraw/zinc/63/78/94/388637894.db2.gz NQBOBDDHGQDXNS-WOPDTQHZSA-N 0 0 238.331 0.479 10 0 BCAERN CNC(=O)[C@H](NC(=O)N(C)C(C)C)C(C)C ZINC000190863018 388657720 /nfs/dbraw/zinc/65/77/20/388657720.db2.gz CBBKCMAXPKEDCN-SECBINFHSA-N 0 0 229.324 0.807 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)[C@H]1CCSC1 ZINC000123846215 388658145 /nfs/dbraw/zinc/65/81/45/388658145.db2.gz TZVSKQNMZCNYPJ-SFYZADRCSA-N 0 0 228.317 0.086 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(CCO)C1CC1 ZINC000124165128 388661438 /nfs/dbraw/zinc/66/14/38/388661438.db2.gz VEPAMCUSGNSJLJ-SCZZXKLOSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H](O)C[C@H](C)CNC(=O)[C@@H]1CCCO1 ZINC000124689903 388664067 /nfs/dbraw/zinc/66/40/67/388664067.db2.gz SWSUZXBXUSPPCU-AEJSXWLSSA-N 0 0 215.293 0.689 10 0 BCAERN COc1cccnc1NC[C@@H]1CN(C)CCO1 ZINC000128173709 388739789 /nfs/dbraw/zinc/73/97/89/388739789.db2.gz VLEYHGDNVJMIOP-SNVBAGLBSA-N 0 0 237.303 0.833 10 0 BCAERN C[C@H](NC(=O)Cc1cnn(C)c1)[C@@H]1CCCO1 ZINC000194792988 388742989 /nfs/dbraw/zinc/74/29/89/388742989.db2.gz GMASROJNCGSGNC-ONGXEEELSA-N 0 0 237.303 0.646 10 0 BCAERN O[C@@H](c1ccns1)[C@H]1COCCN1 ZINC000575453707 388751799 /nfs/dbraw/zinc/75/17/99/388751799.db2.gz KAUJDNKKXHFTGQ-HTRCEHHLSA-N 0 0 200.263 0.165 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](CO)OC[C@H]1C ZINC000251702739 388751894 /nfs/dbraw/zinc/75/18/94/388751894.db2.gz OFLXULGNUKSWBF-ZNSHCXBVSA-N 0 0 243.303 0.020 10 0 BCAERN COC(=O)[C@@H](C)CN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000225796901 388690553 /nfs/dbraw/zinc/69/05/53/388690553.db2.gz AETKCOAUVKWGAE-LPEHRKFASA-N 0 0 243.303 0.679 10 0 BCAERN NC1(C(F)(F)C(F)(F)F)OCCO1 ZINC000521398958 388704446 /nfs/dbraw/zinc/70/44/46/388704446.db2.gz LXHZOUJRUMBHIA-UHFFFAOYSA-N 0 0 207.098 0.843 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)N1CCN(C)C(=O)[C@H]1C ZINC000249276722 388714181 /nfs/dbraw/zinc/71/41/81/388714181.db2.gz MQNWWARXYXEYKE-HLTSFMKQSA-N 0 0 225.292 0.267 10 0 BCAERN COc1n[nH]c(NC(=O)[C@H]2CC[C@H](C)O2)n1 ZINC000127826112 388732028 /nfs/dbraw/zinc/73/20/28/388732028.db2.gz LDNKTUBWAFUJMT-NTSWFWBYSA-N 0 0 226.236 0.319 10 0 BCAERN CCCC[C@H](COC)NC(=O)[C@H]1CNC(=O)C1 ZINC000128881033 388801688 /nfs/dbraw/zinc/80/16/88/388801688.db2.gz ZSFRGXHULMVWNT-NXEZZACHSA-N 0 0 242.319 0.444 10 0 BCAERN NS(=O)(=O)C1([C@@H]2CCCOC2)CC1 ZINC000575459214 388802734 /nfs/dbraw/zinc/80/27/34/388802734.db2.gz IBDQGRMKEHFXTI-SSDOTTSWSA-N 0 0 205.279 0.234 10 0 BCAERN CC(=O)N[C@@H]1CCCS(=O)(=O)CC1 ZINC000575459586 388803003 /nfs/dbraw/zinc/80/30/03/388803003.db2.gz ISSPIQDEAKEJQZ-MRVPVSSYSA-N 0 0 205.279 0.090 10 0 BCAERN CN(C)c1ccc(C(=O)NCC2CC(O)C2)cn1 ZINC000091424973 388764019 /nfs/dbraw/zinc/76/40/19/388764019.db2.gz MNGGNHNSFMCTQZ-UHFFFAOYSA-N 0 0 249.314 0.648 10 0 BCAERN CCCOCC(=O)N1CC[C@@H](CCO)C1 ZINC000230187220 388818948 /nfs/dbraw/zinc/81/89/48/388818948.db2.gz NCFZNLQGJDFIFV-JTQLQIEISA-N 0 0 215.293 0.644 10 0 BCAERN O[C@@H](c1cscn1)[C@H]1COCCN1 ZINC000575462273 388823509 /nfs/dbraw/zinc/82/35/09/388823509.db2.gz NBUMVXTUXJVKCV-HTRCEHHLSA-N 0 0 200.263 0.165 10 0 BCAERN COC(=O)C=C1N[C@H]2CCCC[C@H]2NC1=O ZINC000101573351 388875005 /nfs/dbraw/zinc/87/50/05/388875005.db2.gz PUHJBOPVEDEGAS-HNEQRXQUSA-N 0 0 224.260 0.074 10 0 BCAERN C[C@@H]1NCC(=O)N1CC1SCCS1 ZINC000575486726 388875702 /nfs/dbraw/zinc/87/57/02/388875702.db2.gz GQVBXAIKIGZVHL-ZCFIWIBFSA-N 0 0 218.347 0.570 10 0 BCAERN C(C[N@@H+]1CC[C@H]2OCCN[C@@H]2C1)[C@H]1CCOC1 ZINC000404010150 388939471 /nfs/dbraw/zinc/93/94/71/388939471.db2.gz PPWGUDZZXZQTKE-YNEHKIRRSA-N 0 0 240.347 0.476 10 0 BCAERN CSCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337789391 389054309 /nfs/dbraw/zinc/05/43/09/389054309.db2.gz SGZMYWPMUOETSR-YUMQZZPRSA-N 0 0 230.333 0.523 10 0 BCAERN NC(=O)c1cccnc1N1CCC(=O)CC1 ZINC000019426739 132324919 /nfs/dbraw/zinc/32/49/19/132324919.db2.gz PMMSIHLENJZAJP-UHFFFAOYSA-N 0 0 219.244 0.350 10 0 BCAERN C[C@@H]1CN(c2ccc(C(N)=S)cn2)CCO1 ZINC000019474860 132325393 /nfs/dbraw/zinc/32/53/93/132325393.db2.gz SRAPPBVJYKSADK-MRVPVSSYSA-N 0 0 237.328 0.941 10 0 BCAERN NC(=S)c1ccc(N2CCOCC2)nc1 ZINC000019504856 132325635 /nfs/dbraw/zinc/32/56/35/132325635.db2.gz JAJHXTTWMSRYKE-UHFFFAOYSA-N 0 0 223.301 0.552 10 0 BCAERN C[C@H]1COCCN1c1ncnc(Cl)c1N ZINC000062362748 132387341 /nfs/dbraw/zinc/38/73/41/132387341.db2.gz GIMFBYYNBOTKSA-LURJTMIESA-N 0 0 228.683 0.937 10 0 BCAERN CCN(C)S(=O)(=O)c1cccnc1N ZINC000050651755 169712170 /nfs/dbraw/zinc/71/21/70/169712170.db2.gz JEVYXXQSJMVDCS-UHFFFAOYSA-N 0 0 215.278 0.304 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)no1 ZINC000084446818 322835723 /nfs/dbraw/zinc/83/57/23/322835723.db2.gz VXYXEUAURJXARA-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN O=C(NCC1CC(O)C1)c1cscn1 ZINC000084446770 322835730 /nfs/dbraw/zinc/83/57/30/322835730.db2.gz LCGYOKVCPIYXTQ-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN OC[C@@H]1CN(c2ccc3nccnc3n2)CCO1 ZINC000094267257 132239224 /nfs/dbraw/zinc/23/92/24/132239224.db2.gz XZWMHFPCYYJHDS-VIFPVBQESA-N 0 0 246.270 0.222 10 0 BCAERN C[C@@H]1CN(c2cncc3nncn32)C[C@@H](C)O1 ZINC000330050974 132244398 /nfs/dbraw/zinc/24/43/98/132244398.db2.gz MRGZBBZFUFWBCQ-RKDXNWHRSA-N 0 0 233.275 0.738 10 0 BCAERN C[C@H]1CN(c2ccc(C(N)=O)cc2N)C[C@H](C)O1 ZINC000035059318 132268818 /nfs/dbraw/zinc/26/88/18/132268818.db2.gz BTBMNCBYCNJXKF-IUCAKERBSA-N 0 0 249.314 0.981 10 0 BCAERN CC(C)c1nccnc1N1CCO[C@@H](CO)C1 ZINC000357789727 132274868 /nfs/dbraw/zinc/27/48/68/132274868.db2.gz LJTVFFIQOJFFGV-SNVBAGLBSA-N 0 0 237.303 0.798 10 0 BCAERN O=C1N[C@H](CO)CN(c2ccccc2)N1 ZINC000027315707 132293353 /nfs/dbraw/zinc/29/33/53/132293353.db2.gz KWGIXVFJNNHVHD-QMMMGPOBSA-N 0 0 207.233 0.082 10 0 BCAERN O=C([O-])c1cc(N2CC[NH2+]CC2)ccn1 ZINC000048822611 132299841 /nfs/dbraw/zinc/29/98/41/132299841.db2.gz NFKULWJGPJMQJZ-UHFFFAOYSA-N 0 0 207.233 0.189 10 0 BCAERN O=C1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1 ZINC000057329636 132301015 /nfs/dbraw/zinc/30/10/15/132301015.db2.gz XFCMMCNXPWOJHG-UHFFFAOYSA-N 0 0 233.271 0.428 10 0 BCAERN O=c1[nH]c(N2CCSCC2)nc2c1CCC2 ZINC000057330870 132301063 /nfs/dbraw/zinc/30/10/63/132301063.db2.gz CTTHKNYDWLGBDF-UHFFFAOYSA-N 0 0 237.328 0.812 10 0 BCAERN COCc1cc(=O)[nH]c(N2CCSCC2)n1 ZINC000057330878 132301265 /nfs/dbraw/zinc/30/12/65/132301265.db2.gz VUZGPPUWTCMNBL-UHFFFAOYSA-N 0 0 241.316 0.470 10 0 BCAERN O=c1[nH]c(N2CCOCC2)nc2c1CCC2 ZINC000005423658 132308850 /nfs/dbraw/zinc/30/88/50/132308850.db2.gz DZQPZSMOSWJWOZ-UHFFFAOYSA-N 0 0 221.260 0.095 10 0 BCAERN CCn1c(=O)cc(N2CCCCC2)[nH]c1=O ZINC000002961182 132315233 /nfs/dbraw/zinc/31/52/33/132315233.db2.gz BRSXIMWCWJEAGZ-UHFFFAOYSA-N 0 0 223.276 0.547 10 0 BCAERN O=C1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000019428203 132324952 /nfs/dbraw/zinc/32/49/52/132324952.db2.gz GRAJZGYEPGHHPV-UHFFFAOYSA-N 0 0 217.232 0.522 10 0 BCAERN C[C@H]1CN(c2cc(C(N)=S)ccn2)CCO1 ZINC000019515349 132326068 /nfs/dbraw/zinc/32/60/68/132326068.db2.gz BDGHYXGLMUXCQY-QMMMGPOBSA-N 0 0 237.328 0.941 10 0 BCAERN Nc1ccc2c(c1)CCCN2S(N)(=O)=O ZINC000019874842 132328822 /nfs/dbraw/zinc/32/88/22/132328822.db2.gz IWPFVDCABMJWTB-UHFFFAOYSA-N 0 0 227.289 0.225 10 0 BCAERN NC(=O)C1CCN(c2ccc(CO)cc2)CC1 ZINC000020434983 132331831 /nfs/dbraw/zinc/33/18/31/132331831.db2.gz NYMXBKGCEGJFSB-UHFFFAOYSA-N 0 0 234.299 0.881 10 0 BCAERN NC(=O)[C@@H]1CCCN(c2ccccc2N)C1 ZINC000022164109 132332343 /nfs/dbraw/zinc/33/23/43/132332343.db2.gz FAGBHCGSWLUMOQ-SECBINFHSA-N 0 0 219.288 0.971 10 0 BCAERN CN1CC[C@]2(NC(=O)NC2=O)c2ccccc21 ZINC000026492122 132333683 /nfs/dbraw/zinc/33/36/83/132333683.db2.gz UTZSUGAXSPSXPA-LBPRGKRZSA-N 0 0 231.255 0.561 10 0 BCAERN COC(=O)CN1CCN(c2ccccc2N)CC1 ZINC000035081327 132337582 /nfs/dbraw/zinc/33/75/82/132337582.db2.gz YGGZWTJPSLKSPD-UHFFFAOYSA-N 0 0 249.314 0.564 10 0 BCAERN CNC(=O)C1CCN(c2ccc(N)cn2)CC1 ZINC000036132229 132340060 /nfs/dbraw/zinc/34/00/60/132340060.db2.gz NPHKEQNMMFHYDG-UHFFFAOYSA-N 0 0 234.303 0.626 10 0 BCAERN Cc1cc(N)cnc1N1CCC(C(N)=O)CC1 ZINC000036241508 132341284 /nfs/dbraw/zinc/34/12/84/132341284.db2.gz JCMCSIXQDIZXHA-UHFFFAOYSA-N 0 0 234.303 0.674 10 0 BCAERN Nc1cc(Cl)ccc1N1C(=O)COCC1=O ZINC000041044240 132349174 /nfs/dbraw/zinc/34/91/74/132349174.db2.gz IHJNSLUXGQBXRG-UHFFFAOYSA-N 0 0 240.646 0.812 10 0 BCAERN Cc1c(N)cccc1N1C(=O)COCC1=O ZINC000041044250 132349321 /nfs/dbraw/zinc/34/93/21/132349321.db2.gz IOLVWNDNIILKCY-UHFFFAOYSA-N 0 0 220.228 0.467 10 0 BCAERN CC(=O)N1CCN(c2ncccc2CO)CC1 ZINC000041265678 132350132 /nfs/dbraw/zinc/35/01/32/132350132.db2.gz JCPQFDJOMCLRRT-UHFFFAOYSA-N 0 0 235.287 0.242 10 0 BCAERN C[C@H]1CC[C@@H](C(N)=O)CN1c1ncccc1N ZINC000042427749 132351994 /nfs/dbraw/zinc/35/19/94/132351994.db2.gz HSWJYGCKWIUKSW-DTWKUNHWSA-N 0 0 234.303 0.754 10 0 BCAERN CS(=O)(=O)CCN1CCNc2ccccc21 ZINC000044594683 132354293 /nfs/dbraw/zinc/35/42/93/132354293.db2.gz ZAFQJTPTBQPYNR-UHFFFAOYSA-N 0 0 240.328 0.963 10 0 BCAERN Cc1cccc(N2CC(=O)NC(=O)C2)c1C ZINC000049816651 132358146 /nfs/dbraw/zinc/35/81/46/132358146.db2.gz RJDGJNICOSEUBZ-UHFFFAOYSA-N 0 0 218.256 0.766 10 0 BCAERN O=C1CN(c2ccccc2F)CC(=O)N1 ZINC000049814145 132358160 /nfs/dbraw/zinc/35/81/60/132358160.db2.gz YSXGVTXMSCEKFB-UHFFFAOYSA-N 0 0 208.192 0.289 10 0 BCAERN O=C1CN(c2ccc(F)cc2F)CC(=O)N1 ZINC000049820344 132358220 /nfs/dbraw/zinc/35/82/20/132358220.db2.gz MGZOJQFMEFCTAV-UHFFFAOYSA-N 0 0 226.182 0.428 10 0 BCAERN CNC(=O)CN1CCCc2ccc(N)cc21 ZINC000051296818 132359832 /nfs/dbraw/zinc/35/98/32/132359832.db2.gz KEVRTTBOJMJTAR-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN Cc1cc(N)cnc1N1CCS(=O)(=O)CC1 ZINC000052812821 132362312 /nfs/dbraw/zinc/36/23/12/132362312.db2.gz YZRKNOZITUSLKE-UHFFFAOYSA-N 0 0 241.316 0.207 10 0 BCAERN C[C@@H]1CCCN(c2ncc(CCO)c(=O)[nH]2)C1 ZINC000058823434 132368444 /nfs/dbraw/zinc/36/84/44/132368444.db2.gz SOIXRQVUXOLFOY-SECBINFHSA-N 0 0 237.303 0.541 10 0 BCAERN CNC(=O)CNc1ccc(N2CCOCC2)cc1 ZINC000058486762 132368462 /nfs/dbraw/zinc/36/84/62/132368462.db2.gz KFJYXAAVLFZULS-UHFFFAOYSA-N 0 0 249.314 0.681 10 0 BCAERN C[C@@H]1COCCN1c1ncnc(Cl)c1N ZINC000062362744 132387517 /nfs/dbraw/zinc/38/75/17/132387517.db2.gz GIMFBYYNBOTKSA-ZCFIWIBFSA-N 0 0 228.683 0.937 10 0 BCAERN O=C([O-])c1ccc(Cl)nc1N1CC[NH2+]CC1 ZINC000071026011 132390870 /nfs/dbraw/zinc/39/08/70/132390870.db2.gz MWMXSVZPYGXUSH-UHFFFAOYSA-N 0 0 241.678 0.843 10 0 BCAERN Nc1ccc(C(=O)NC[C@H]2CCCC[C@@H]2O)nc1 ZINC000156890641 133475193 /nfs/dbraw/zinc/47/51/93/133475193.db2.gz OKPPTMNDIRVKEM-SKDRFNHKSA-N 0 0 249.314 0.945 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)NC[C@@H]1CCCO1 ZINC000343077962 133619451 /nfs/dbraw/zinc/61/94/51/133619451.db2.gz XZLSOJFCUVUOFU-LPEHRKFASA-N 0 0 228.292 0.642 10 0 BCAERN COCC1(CSC[C@H](O)CO)CCC1 ZINC000308569073 133630226 /nfs/dbraw/zinc/63/02/26/133630226.db2.gz JFNQFKNKPJJGNL-SECBINFHSA-N 0 0 220.334 0.890 10 0 BCAERN Cc1ccncc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000334749555 133731159 /nfs/dbraw/zinc/73/11/59/133731159.db2.gz JNTNFDSIFUCJKE-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN CN(CC(C)(C)C)C(=O)N1C[C@@H](O)[C@H](O)C1 ZINC000335923584 134007991 /nfs/dbraw/zinc/00/79/91/134007991.db2.gz VYJSSHDEUTUBCX-RKDXNWHRSA-N 0 0 230.308 0.122 10 0 BCAERN C[C@H]1COCCN1C(=O)N[C@@H]1CCCOCC1 ZINC000335957857 134023621 /nfs/dbraw/zinc/02/36/21/134023621.db2.gz DFRXHESKIBSZJB-WDEREUQCSA-N 0 0 242.319 0.986 10 0 BCAERN CC(C)[C@@]1(CO)CCN(S(=O)(=O)C2CC2)C1 ZINC000336005454 134048990 /nfs/dbraw/zinc/04/89/90/134048990.db2.gz CYGDNFVCWANPIM-NSHDSACASA-N 0 0 247.360 0.819 10 0 BCAERN CC1(CS(=O)(=O)N2C[C@H]3CCC[C@H]32)COC1 ZINC000336078689 134074225 /nfs/dbraw/zinc/07/42/25/134074225.db2.gz TZHHSUMDHXOLEH-NXEZZACHSA-N 0 0 245.344 0.837 10 0 BCAERN Cc1nnc2c(N3CC[C@@H](CCO)C3)nccn12 ZINC000218058594 134251295 /nfs/dbraw/zinc/25/12/95/134251295.db2.gz URSJRLNPDWQCBK-JTQLQIEISA-N 0 0 247.302 0.641 10 0 BCAERN O=C(C1CCC1)N1CC[C@H](N2CCOCC2)C1 ZINC000172748750 134269205 /nfs/dbraw/zinc/26/92/05/134269205.db2.gz YWKGURYBEZSZFQ-LBPRGKRZSA-N 0 0 238.331 0.720 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H](C)CS(C)(=O)=O ZINC000176483436 134291763 /nfs/dbraw/zinc/29/17/63/134291763.db2.gz FAIABCCJVSEJKH-BDAKNGLRSA-N 0 0 235.349 0.828 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H](C)CS(C)(=O)=O ZINC000176483397 134291813 /nfs/dbraw/zinc/29/18/13/134291813.db2.gz FAIABCCJVSEJKH-DTWKUNHWSA-N 0 0 235.349 0.828 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)[C@H]1C ZINC000176989716 134295291 /nfs/dbraw/zinc/29/52/91/134295291.db2.gz WGNCWOWMERVRAU-HRDYMLBCSA-N 0 0 210.277 0.379 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cc(C)no1)C(C)C ZINC000178729280 134310981 /nfs/dbraw/zinc/31/09/81/134310981.db2.gz DMLFYYRQZUQVOT-SECBINFHSA-N 0 0 239.275 0.483 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1ccc(C)nc1)C(C)C ZINC000178677818 134312999 /nfs/dbraw/zinc/31/29/99/134312999.db2.gz ZVIRXWDUDGJEOJ-LLVKDONJSA-N 0 0 249.314 0.890 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cc(C)on1)C(C)C ZINC000178700207 134313407 /nfs/dbraw/zinc/31/34/07/134313407.db2.gz WLOAVNFECUSIRN-SECBINFHSA-N 0 0 239.275 0.483 10 0 BCAERN Cc1cnc([C@@H](C)N[C@H]2CCN(C)C2=O)o1 ZINC000220943966 134315334 /nfs/dbraw/zinc/31/53/34/134315334.db2.gz CBMINVOUKRJJBY-BDAKNGLRSA-N 0 0 223.276 0.864 10 0 BCAERN CNC(=O)[C@H](NC(=O)N(C)C)C(C)C ZINC000178822171 134315462 /nfs/dbraw/zinc/31/54/62/134315462.db2.gz HLOIUYYCEWXLPO-SSDOTTSWSA-N 0 0 201.270 0.028 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)N1CC[C@@H](CCO)C1 ZINC000221007556 134318183 /nfs/dbraw/zinc/31/81/83/134318183.db2.gz CXDONYJIMGJZSE-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H](CN1CCOC[C@@H]1C(N)=O)c1ccccc1 ZINC000179732078 134320391 /nfs/dbraw/zinc/32/03/91/134320391.db2.gz DHSLPCKCALZZOG-WCQYABFASA-N 0 0 248.326 0.976 10 0 BCAERN O=C1N[C@@H](C2CCCCC2)N2CCOC[C@@H]12 ZINC000180270221 134328281 /nfs/dbraw/zinc/32/82/81/134328281.db2.gz BKQLTSGQSHSVRF-WDEREUQCSA-N 0 0 224.304 0.723 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccc(Cl)o1 ZINC000224078360 134344433 /nfs/dbraw/zinc/34/44/33/134344433.db2.gz AJAZYIYJRAZWPA-ZCFIWIBFSA-N 0 0 242.662 0.941 10 0 BCAERN CC[C@@](NC(=O)[C@@H](C)COC)(C(N)=O)C(C)C ZINC000182555894 134346048 /nfs/dbraw/zinc/34/60/48/134346048.db2.gz CVMIKCDAVIFKDW-CABZTGNLSA-N 0 0 244.335 0.675 10 0 BCAERN CCC[C@@H](CCO)CNC(=O)[C@H]1CNC(=O)C1 ZINC000225026383 134352957 /nfs/dbraw/zinc/35/29/57/134352957.db2.gz XXSDXKAIOTXMMF-VHSXEESVSA-N 0 0 242.319 0.037 10 0 BCAERN Cc1csc(CN2C[C@H](O)C[C@@H]2CO)n1 ZINC000184009238 134356130 /nfs/dbraw/zinc/35/61/30/134356130.db2.gz DPTMREHGSVONPP-RKDXNWHRSA-N 0 0 228.317 0.379 10 0 BCAERN CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225639213 134356273 /nfs/dbraw/zinc/35/62/73/134356273.db2.gz BJDSVDXOQJFGGL-UHFFFAOYSA-N 0 0 234.255 0.246 10 0 BCAERN C[C@@H](CO)N(C)C(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225663214 134356642 /nfs/dbraw/zinc/35/66/42/134356642.db2.gz FRGRDZYTAVQATE-QMMMGPOBSA-N 0 0 248.282 0.634 10 0 BCAERN CCC[C@@H](C(=O)OCC)N1CCO[C@@H](CO)C1 ZINC000226816189 134369880 /nfs/dbraw/zinc/36/98/80/134369880.db2.gz CYXJSPYBUZSYGN-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@H](O)C(F)(F)F ZINC000186089930 134404797 /nfs/dbraw/zinc/40/47/97/134404797.db2.gz RAVCLVRSQCQWDM-BQBZGAKWSA-N 0 0 243.225 0.651 10 0 BCAERN C[C@@H]1SCCN(C(=O)[C@@H]2CNC(=O)C2)[C@H]1C ZINC000228936608 134432649 /nfs/dbraw/zinc/43/26/49/134432649.db2.gz ZIENWDUBQAZDRX-CIUDSAMLSA-N 0 0 242.344 0.475 10 0 BCAERN CC[C@@H](C)NC(=O)N1CCCNC(=O)[C@@H]1C ZINC000191143328 134569286 /nfs/dbraw/zinc/56/92/86/134569286.db2.gz UAARHXAZJCVUOJ-BDAKNGLRSA-N 0 0 227.308 0.705 10 0 BCAERN CCN1CN(C[C@](C)(O)CC)CC1=O ZINC000191565350 134575029 /nfs/dbraw/zinc/57/50/29/134575029.db2.gz VUVRKADPJMJHNG-SNVBAGLBSA-N 0 0 200.282 0.269 10 0 BCAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)C(C)(F)F ZINC000328275987 134602395 /nfs/dbraw/zinc/60/23/95/134602395.db2.gz QUQLSDPJPZUIDR-SFYZADRCSA-N 0 0 237.246 0.497 10 0 BCAERN CCC(=O)N1CC[C@@H](NC(=O)[C@H](C)COC)C1 ZINC000133081596 134674729 /nfs/dbraw/zinc/67/47/29/134674729.db2.gz NRQIFQCSYQDJDC-NXEZZACHSA-N 0 0 242.319 0.396 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@@]2(CCOC2)C1 ZINC000154783857 134676670 /nfs/dbraw/zinc/67/66/70/134676670.db2.gz PMAPJTPAINWVDE-CMPLNLGQSA-N 0 0 227.304 0.908 10 0 BCAERN O=C(c1cn[nH]c1)N1CCC[C@@H]1CCCO ZINC000052783036 134712289 /nfs/dbraw/zinc/71/22/89/134712289.db2.gz BAOSWZPDQTZMLN-SNVBAGLBSA-N 0 0 223.276 0.787 10 0 BCAERN CC(C)[C@@H](C)NC(=O)NCC(=O)NC1CC1 ZINC000055071622 134775888 /nfs/dbraw/zinc/77/58/88/134775888.db2.gz HNJYNBDDQUCWFH-MRVPVSSYSA-N 0 0 227.308 0.609 10 0 BCAERN CNS(=O)(=O)CCCC(F)(F)F ZINC000214854208 134785576 /nfs/dbraw/zinc/78/55/76/134785576.db2.gz ODDFYWXSMGIPBQ-UHFFFAOYSA-N 0 0 205.201 0.878 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@@H]([C@H](C)O)C1 ZINC000248414956 135006271 /nfs/dbraw/zinc/00/62/71/135006271.db2.gz NKEPMYPPZRXBRV-LPEHRKFASA-N 0 0 215.293 0.498 10 0 BCAERN CC(C)[C@H](O)Cc1nc(-c2nc[nH]n2)no1 ZINC000070998135 135016618 /nfs/dbraw/zinc/01/66/18/135016618.db2.gz SYLYYKMMGCXPNA-ZCFIWIBFSA-N 0 0 223.236 0.414 10 0 BCAERN CN(C)C(=O)N1CCN(CC(C)(C)O)CC1 ZINC000076402047 135033685 /nfs/dbraw/zinc/03/36/85/135033685.db2.gz RGHIOBJTMHHOTI-UHFFFAOYSA-N 0 0 229.324 0.057 10 0 BCAERN CC(C)CNC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000077369756 135062930 /nfs/dbraw/zinc/06/29/30/135062930.db2.gz YQAMQMXNRVTXRQ-PHIMTYICSA-N 0 0 228.336 0.868 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)N(C)CC1CC1 ZINC000077368025 135063222 /nfs/dbraw/zinc/06/32/22/135063222.db2.gz SPOCYFHWTYECJB-GHMZBOCLSA-N 0 0 240.347 0.964 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)NC1CC1 ZINC000077368312 135063250 /nfs/dbraw/zinc/06/32/50/135063250.db2.gz ABKOKBXMKUSKMI-IUCAKERBSA-N 0 0 212.293 0.374 10 0 BCAERN CC(C)Cn1ncnc1CSC[C@@H](O)CO ZINC000086660525 135091457 /nfs/dbraw/zinc/09/14/57/135091457.db2.gz JTYRCBZDWVAQAK-VIFPVBQESA-N 0 0 245.348 0.521 10 0 BCAERN COC(=O)[C@H](SC[C@H](O)CO)C1CC1 ZINC000086658906 135091935 /nfs/dbraw/zinc/09/19/35/135091935.db2.gz SBELRWCDMHFMKL-HTQZYQBOSA-N 0 0 220.290 0.024 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660824 135093197 /nfs/dbraw/zinc/09/31/97/135093197.db2.gz QDJYANCOTUALAF-LPEHRKFASA-N 0 0 249.376 0.766 10 0 BCAERN COC(=O)[C@@H](C)CN1CCC(=O)[C@H](C)C1 ZINC000253281202 135095462 /nfs/dbraw/zinc/09/54/62/135095462.db2.gz KUWLLZJLCAJBEM-BDAKNGLRSA-N 0 0 213.277 0.706 10 0 BCAERN COC(=O)[C@H](C)CN1CCC(=O)[C@H](C)C1 ZINC000253281203 135125625 /nfs/dbraw/zinc/12/56/25/135125625.db2.gz KUWLLZJLCAJBEM-RKDXNWHRSA-N 0 0 213.277 0.706 10 0 BCAERN O=C(NCc1ncc[nH]1)[C@@H]1CC(F)(F)CN1 ZINC000263209094 135125833 /nfs/dbraw/zinc/12/58/33/135125833.db2.gz KBXKTWWWYOTWLM-LURJTMIESA-N 0 0 230.218 0.023 10 0 BCAERN CCn1ccnc1CS(=O)(=O)CC ZINC000257877145 135131506 /nfs/dbraw/zinc/13/15/06/135131506.db2.gz JLDUVAYVMWOWFV-UHFFFAOYSA-N 0 0 202.279 0.838 10 0 BCAERN CCOC(=O)CCCN1CCO[C@@H](CO)C1 ZINC000261140175 135149145 /nfs/dbraw/zinc/14/91/45/135149145.db2.gz OZPAACFIIDTHGG-SNVBAGLBSA-N 0 0 231.292 0.023 10 0 BCAERN C[C@@H]1[C@@H](CO)CC[N@@H+]1Cc1cnc(N)s1 ZINC000261529638 135155700 /nfs/dbraw/zinc/15/57/00/135155700.db2.gz BFBYLBATGOUSGD-HTQZYQBOSA-N 0 0 227.333 0.928 10 0 BCAERN C[C@H]1SCCN(Cc2noc(CN)n2)[C@@H]1C ZINC000261532683 135163282 /nfs/dbraw/zinc/16/32/82/135163282.db2.gz CEYGGIIQWAVJHJ-HTQZYQBOSA-N 0 0 242.348 0.854 10 0 BCAERN CC[C@H]1COCCN1Cc1noc(CN)n1 ZINC000261535509 135169860 /nfs/dbraw/zinc/16/98/60/135169860.db2.gz ZZHOKJAGOYPMMM-QMMMGPOBSA-N 0 0 226.280 0.139 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)CCS1 ZINC000261538766 135177375 /nfs/dbraw/zinc/17/73/75/135177375.db2.gz ZFUAZNDXSMGQCR-ZETCQYMHSA-N 0 0 228.321 0.466 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000261540224 135179571 /nfs/dbraw/zinc/17/95/71/135179571.db2.gz DVGIHMLGBBSBJA-JGVFFNPUSA-N 0 0 218.247 0.852 10 0 BCAERN CCCCOCC[N@@H+]1C[C@H](OC)C[C@H]1CO ZINC000344654738 135182906 /nfs/dbraw/zinc/18/29/06/135182906.db2.gz JZCWAPNJWZOJNC-NWDGAFQWSA-N 0 0 231.336 0.885 10 0 BCAERN COC[C@@H](C)NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000261556818 135196910 /nfs/dbraw/zinc/19/69/10/135196910.db2.gz WJMWODIISPVTKF-RQJHMYQMSA-N 0 0 222.235 0.135 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@H](N)C(F)(F)F ZINC000261560561 135200953 /nfs/dbraw/zinc/20/09/53/135200953.db2.gz AATRHZXHRZUIDQ-ZLUOBGJFSA-N 0 0 226.198 0.170 10 0 BCAERN C[C@H]1CN(C(=O)[C@H](N)C(F)(F)F)CCS1 ZINC000261563832 135205931 /nfs/dbraw/zinc/20/59/31/135205931.db2.gz CBCAVZZYWDOYFN-WDSKDSINSA-N 0 0 242.266 0.840 10 0 BCAERN CCc1cc(NC(=O)[C@H](N)CC(N)=O)ccc1C ZINC000261563913 135206139 /nfs/dbraw/zinc/20/61/39/135206139.db2.gz HAWDWNFCTFRTLE-LLVKDONJSA-N 0 0 249.314 0.699 10 0 BCAERN Cc1ccc(N)cc1C(=O)N1CCCN1 ZINC000261568179 135210651 /nfs/dbraw/zinc/21/06/51/135210651.db2.gz FKRRZRUUJJQKLZ-UHFFFAOYSA-N 0 0 205.261 0.928 10 0 BCAERN OC1(C2CC2)CN(Cc2ncccn2)C1 ZINC000084377214 135215950 /nfs/dbraw/zinc/21/59/50/135215950.db2.gz GISWNWOQNRCCFG-UHFFFAOYSA-N 0 0 205.261 0.433 10 0 BCAERN NCC(F)(F)CNC(=O)[C@@H]1C[C@H]1C1CC1 ZINC000261589052 135230029 /nfs/dbraw/zinc/23/00/29/135230029.db2.gz SVXNZOIBHXPCKL-JGVFFNPUSA-N 0 0 218.247 0.743 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCO[C@@H](C)C1 ZINC000261853861 135257558 /nfs/dbraw/zinc/25/75/58/135257558.db2.gz BMILOJGJQLSOSZ-AXFHLTTASA-N 0 0 242.319 0.001 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261855573 135257604 /nfs/dbraw/zinc/25/76/04/135257604.db2.gz BRGDSSZMIRSYGZ-ZNSHCXBVSA-N 0 0 226.320 0.668 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2NCCO[C@@H]2C)CCS1 ZINC000261897955 135261241 /nfs/dbraw/zinc/26/12/41/135261241.db2.gz HHKATVGVECWSHG-BBBLOLIVSA-N 0 0 244.360 0.327 10 0 BCAERN C[C@H]1CN(C(=O)c2cnnn2C)C[C@H](C)O1 ZINC000342358097 135262067 /nfs/dbraw/zinc/26/20/67/135262067.db2.gz SWGPYZYQULRIKR-YUMQZZPRSA-N 0 0 224.264 0.065 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)[C@H]1C ZINC000261960142 135266991 /nfs/dbraw/zinc/26/69/91/135266991.db2.gz PNGPTPIXZKSYFF-MMWGEVLESA-N 0 0 226.320 0.620 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000262034941 135274950 /nfs/dbraw/zinc/27/49/50/135274950.db2.gz XVQJOIFFWWPZLO-KXNHARMFSA-N 0 0 240.347 0.868 10 0 BCAERN CC[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262035109 135275195 /nfs/dbraw/zinc/27/51/95/135275195.db2.gz XXSGZSOGSBIWCC-YIZRAAEISA-N 0 0 200.282 0.278 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@H]1CCCS1 ZINC000262066893 135276873 /nfs/dbraw/zinc/27/68/73/135276873.db2.gz BGUJWEWSQXGVBA-BBBLOLIVSA-N 0 0 244.360 0.375 10 0 BCAERN CS[C@@H](C)CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000262099989 135279134 /nfs/dbraw/zinc/27/91/34/135279134.db2.gz DPYPMWRGRJAPKW-YIZRAAEISA-N 0 0 232.349 0.231 10 0 BCAERN COC[C@H]([NH3+])C(=O)Nc1cccc(Cl)c1[O-] ZINC000262251830 135288425 /nfs/dbraw/zinc/28/84/25/135288425.db2.gz IRYXVAQDXNOHIK-ZETCQYMHSA-N 0 0 244.678 0.958 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)[C@@](C)(O)C1CC1 ZINC000342585619 135292990 /nfs/dbraw/zinc/29/29/90/135292990.db2.gz MDKMZWDOWIMNFH-ARENWVFISA-N 0 0 213.277 0.441 10 0 BCAERN O=C(NC[C@@H]1CCCOC1)[C@H]1CC(F)(F)CN1 ZINC000262913044 135323044 /nfs/dbraw/zinc/32/30/44/135323044.db2.gz FXPGNKXPZGWMOQ-DTWKUNHWSA-N 0 0 248.273 0.526 10 0 BCAERN Cn1ccnc1CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000263150667 135335334 /nfs/dbraw/zinc/33/53/34/135335334.db2.gz DAWKONAUQIESFW-SSDOTTSWSA-N 0 0 244.245 0.034 10 0 BCAERN O=C(NCCOCC1CC1)[C@@H]1CC(F)(F)CN1 ZINC000263283855 135344304 /nfs/dbraw/zinc/34/43/04/135344304.db2.gz UQPOTFMYUSLHHN-VIFPVBQESA-N 0 0 248.273 0.526 10 0 BCAERN NC(=O)[C@@H]1CSCCN1C(=O)[C@H]1CCCO1 ZINC000334351547 135368690 /nfs/dbraw/zinc/36/86/90/135368690.db2.gz GPMOKSHVVVHHLX-JGVFFNPUSA-N 0 0 244.316 0.645 10 0 BCAERN C[C@H]1CC(CN2C(=O)CNC2=O)C[C@H](C)O1 ZINC000334365999 135374215 /nfs/dbraw/zinc/37/42/15/135374215.db2.gz IMKQZPCTSNBYNR-YUMQZZPRSA-N 0 0 226.276 0.742 10 0 BCAERN CC(C)NC(=O)NC[C@H]1CN(C)CCO1 ZINC000074902126 135390641 /nfs/dbraw/zinc/39/06/41/135390641.db2.gz HPJGPQVQIALLJZ-VIFPVBQESA-N 0 0 215.297 0.025 10 0 BCAERN CC(C)[C@@H]1N(S(C)(=O)=O)C[C@]12CCCO2 ZINC000334402655 135390745 /nfs/dbraw/zinc/39/07/45/135390745.db2.gz HOHGJWULTKKGGJ-VHSXEESVSA-N 0 0 233.333 0.835 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CCSC2)CCOC1 ZINC000344651367 135464782 /nfs/dbraw/zinc/46/47/82/135464782.db2.gz ZAWLHIBJTOXOSE-MWLCHTKSSA-N 0 0 245.344 0.661 10 0 BCAERN CC(C)Cn1ccnc(NC[C@@H](C)CO)c1=O ZINC000086631234 135493894 /nfs/dbraw/zinc/49/38/94/135493894.db2.gz GFWFBRFLWKOMLY-SNVBAGLBSA-N 0 0 239.319 0.940 10 0 BCAERN CC[C@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000352229767 135500717 /nfs/dbraw/zinc/50/07/17/135500717.db2.gz VANDDAABNUMBRM-WCBMZHEXSA-N 0 0 201.266 0.707 10 0 BCAERN CCC[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000089472419 135535832 /nfs/dbraw/zinc/53/58/32/135535832.db2.gz ZRUWBXQVOAEFSR-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CN(CC1CC(O)C1)C(=O)c1ccc(=O)[nH]c1 ZINC000091460066 135562979 /nfs/dbraw/zinc/56/29/79/135562979.db2.gz YGGQNRMAKXHNDQ-UHFFFAOYSA-N 0 0 236.271 0.218 10 0 BCAERN CO[C@@H]1CCN(C(=O)N[C@@H]2CCO[C@@H]2C)C1 ZINC000343917324 135710030 /nfs/dbraw/zinc/71/00/30/135710030.db2.gz NEMXBWWSNALSAA-OPRDCNLKSA-N 0 0 228.292 0.594 10 0 BCAERN CC1(CS(=O)(=O)N2CC(CF)C2)COC1 ZINC000335246711 135981667 /nfs/dbraw/zinc/98/16/67/135981667.db2.gz PEWRTZCLHFIYKO-UHFFFAOYSA-N 0 0 237.296 0.254 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)[nH]n1 ZINC000335333430 136054651 /nfs/dbraw/zinc/05/46/51/136054651.db2.gz GRHYQOKSQCBOND-YUMQZZPRSA-N 0 0 227.239 0.263 10 0 BCAERN Cn1ccc(C(=O)N2C[C@@H](F)C[C@@H]2CO)c1 ZINC000335334593 136055007 /nfs/dbraw/zinc/05/50/07/136055007.db2.gz ONOWSYGGVOZVJW-VHSXEESVSA-N 0 0 226.251 0.570 10 0 BCAERN C[C@@H](C(F)(F)F)S(=O)(=O)[N-][C@@H]1CC[NH2+]C1 ZINC000335372696 136083886 /nfs/dbraw/zinc/08/38/86/136083886.db2.gz NTGCFRVRMFLKKF-NTSWFWBYSA-N 0 0 246.254 0.219 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054071076 322855078 /nfs/dbraw/zinc/85/50/78/322855078.db2.gz PGEHBMNRBSZYFF-RNJXMRFFSA-N 0 0 216.281 0.291 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cn[nH]n2)CC1 ZINC000616687295 397929092 /nfs/dbraw/zinc/92/90/92/397929092.db2.gz SKXKDPRYIJBXOT-VIFPVBQESA-N 0 0 240.263 0.725 10 0 BCAERN CNC(=S)N[C@H]1COC[C@H]1C(C)C ZINC000575460563 397944202 /nfs/dbraw/zinc/94/42/02/397944202.db2.gz GDMZZBPUWCRUQY-YUMQZZPRSA-N 0 0 202.323 0.751 10 0 BCAERN CSCC(=O)N1CC[C@@H](CCO)C1 ZINC000162959149 397960227 /nfs/dbraw/zinc/96/02/27/397960227.db2.gz KAWVSXLWDDAADY-QMMMGPOBSA-N 0 0 203.307 0.580 10 0 BCAERN C[C@]1([C@H]2OC(N)=NC2=O)CCCS1 ZINC000306983622 397963982 /nfs/dbraw/zinc/96/39/82/397963982.db2.gz KYBRCPHHNUQTGR-YLWLKBPMSA-N 0 0 200.263 0.512 10 0 BCAERN O=C1CCNC(=S)N1c1nccs1 ZINC000306865541 397923653 /nfs/dbraw/zinc/92/36/53/397923653.db2.gz MESOEYUTUVNOKP-UHFFFAOYSA-N 0 0 213.287 0.754 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cc(F)cc(F)c1 ZINC000273372836 397996943 /nfs/dbraw/zinc/99/69/43/397996943.db2.gz FNAOORZMNYCJDU-VXGBXAGGSA-N 0 0 243.253 0.892 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2NCCO[C@@H]2C)o1 ZINC000383062710 397998044 /nfs/dbraw/zinc/99/80/44/397998044.db2.gz NXFJYTCFCFKCRD-KOLCDFICSA-N 0 0 238.287 0.581 10 0 BCAERN [NH3+][C@@H](C[N-]C(=O)C(F)(F)F)[C@@H]1CCCO1 ZINC000307168001 397999894 /nfs/dbraw/zinc/99/98/94/397999894.db2.gz TUXSUSIONFFJDR-WDSKDSINSA-N 0 0 226.198 0.171 10 0 BCAERN Cn1c(Cl)cnc1CC1(F)CNC1 ZINC000575595947 398007510 /nfs/dbraw/zinc/00/75/10/398007510.db2.gz ZUYJJSIEDPPZPZ-UHFFFAOYSA-N 0 0 203.648 0.928 10 0 BCAERN CC(C)(O)Cn1cnc(Cl)cc1=O ZINC000575597240 398010693 /nfs/dbraw/zinc/01/06/93/398010693.db2.gz ZSYXDFNCIQEQPY-UHFFFAOYSA-N 0 0 202.641 0.668 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCC[C@@H](O)CC1 ZINC000307135352 397987076 /nfs/dbraw/zinc/98/70/76/397987076.db2.gz QQMCVKFRMNADSA-DTWKUNHWSA-N 0 0 201.266 0.696 10 0 BCAERN O=S1(=O)CCNc2cc(F)cnc21 ZINC000307135127 397987095 /nfs/dbraw/zinc/98/70/95/397987095.db2.gz PYBQPGVKZJUCEN-UHFFFAOYSA-N 0 0 202.210 0.420 10 0 BCAERN CCCCCS(=O)(=O)N1CC(NC(C)=O)C1 ZINC000188566149 398069965 /nfs/dbraw/zinc/06/99/65/398069965.db2.gz MWUBBJMQTAQQMN-UHFFFAOYSA-N 0 0 248.348 0.327 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1CCNC[C@H]1C(=O)[O-] ZINC000251351401 398078533 /nfs/dbraw/zinc/07/85/33/398078533.db2.gz SKJXLABFUMSGEM-IUCAKERBSA-N 0 0 200.282 0.389 10 0 BCAERN CCOC(=O)/C(=C/N(C)C)n1ccc(=O)cc1 ZINC000584645994 398085751 /nfs/dbraw/zinc/08/57/51/398085751.db2.gz IZZVBXPIJYGMAM-LUAWRHEFSA-N 0 0 236.271 0.771 10 0 BCAERN CCC1(C(=O)N[C@H]2CCC(=O)N[C@H]2C)CC1 ZINC000334749474 398086798 /nfs/dbraw/zinc/08/67/98/398086798.db2.gz ALRNRDGHTLIYQZ-IUCAKERBSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000223971378 398100782 /nfs/dbraw/zinc/10/07/82/398100782.db2.gz NXLJPIFLAHQVIY-BBBLOLIVSA-N 0 0 224.304 0.627 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CC=CCC1)C(N)=O ZINC000291602725 398096956 /nfs/dbraw/zinc/09/69/56/398096956.db2.gz GJUPJGBNWFSQLS-IUCAKERBSA-N 0 0 210.277 0.723 10 0 BCAERN CCOC(=O)[C@]1(N)COc2ccccc21 ZINC000260971708 398116958 /nfs/dbraw/zinc/11/69/58/398116958.db2.gz TUDXIXDQPREOTQ-NSHDSACASA-N 0 0 207.229 0.796 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2cscn2)C1 ZINC000284542182 398127315 /nfs/dbraw/zinc/12/73/15/398127315.db2.gz KUHYEASRDZYWGF-VHSXEESVSA-N 0 0 228.317 0.725 10 0 BCAERN CC[C@H](CO)NC(=O)c1sc(N)nc1C ZINC000055171360 171449702 /nfs/dbraw/zinc/44/97/02/171449702.db2.gz UQGRXGXXUCBYCH-ZCFIWIBFSA-N 0 0 229.305 0.534 10 0 BCAERN CC(C)COC(=O)CC[C@@H]([NH3+])C(=O)[O-] ZINC000034156639 167021346 /nfs/dbraw/zinc/02/13/46/167021346.db2.gz CUDVYDBQDIYMDI-SSDOTTSWSA-N 0 0 203.238 0.378 10 0 BCAERN CC(C)NCc1noc(-c2ccnn2C)n1 ZINC000061665744 167123528 /nfs/dbraw/zinc/12/35/28/167123528.db2.gz OKEXEVCGOKVRQX-UHFFFAOYSA-N 0 0 221.264 0.968 10 0 BCAERN CC(C)NS(=O)(=O)[C@@H](C)c1nccn1C ZINC000095088526 167127439 /nfs/dbraw/zinc/12/74/39/167127439.db2.gz IQTLUPSFMBEKHN-QMMMGPOBSA-N 0 0 231.321 0.809 10 0 BCAERN C[C@H](O)[C@H](N)C(=O)OC1CCCCC1 ZINC000048632107 177013256 /nfs/dbraw/zinc/01/32/56/177013256.db2.gz MTGNXPWTAIYCPV-CBAPKCEASA-N 0 0 201.266 0.570 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000393358594 487574057 /nfs/dbraw/zinc/57/40/57/487574057.db2.gz YEGGIDGSAZPXIH-YUMQZZPRSA-N 0 0 236.275 0.115 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)c1ccncc1 ZINC000074774713 487573863 /nfs/dbraw/zinc/57/38/63/487573863.db2.gz MPGTZHWJPNQJHS-LBPRGKRZSA-N 0 0 249.314 0.484 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393497919 487575079 /nfs/dbraw/zinc/57/50/79/487575079.db2.gz IQJIFEXQXRDUFR-HXFLIBJXSA-N 0 0 210.277 0.426 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N([C@@H](C)C(=O)[O-])C1CC1 ZINC000383156809 487589526 /nfs/dbraw/zinc/58/95/26/487589526.db2.gz MYXQWTGPSZVESO-WPRPVWTQSA-N 0 0 242.319 0.824 10 0 BCAERN CC(C)S(=O)(=O)N1CCNC[C@H]1C ZINC000054371150 167319993 /nfs/dbraw/zinc/31/99/93/167319993.db2.gz HHPBJTIVLGZBBO-MRVPVSSYSA-N 0 0 206.311 0.018 10 0 BCAERN CO[C@](C)(CO)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000655215051 409594531 /nfs/dbraw/zinc/59/45/31/409594531.db2.gz CDJKJGKTZTZIRJ-UMNHJUIQSA-N 0 0 229.320 0.936 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)C(C)(C)C(=O)[O-])C1 ZINC000215173058 409895689 /nfs/dbraw/zinc/89/56/89/409895689.db2.gz FKWWBWNRUKDONL-SECBINFHSA-N 0 0 242.319 0.698 10 0 BCAERN c1cn2c(n1)CC[C@H](NCc1csnn1)C2 ZINC000309611495 410125463 /nfs/dbraw/zinc/12/54/63/410125463.db2.gz MULFHWFFZVJDSF-QMMMGPOBSA-N 0 0 235.316 0.839 10 0 BCAERN CCC[C@@H](C)NC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000663412764 410195079 /nfs/dbraw/zinc/19/50/79/410195079.db2.gz GKEJMOUVFVWAFQ-ZJUUUORDSA-N 0 0 241.335 0.953 10 0 BCAERN O=C(NC1(C2CCC2)CC1)[C@@H]1CNC(=O)C1 ZINC000650664952 410288146 /nfs/dbraw/zinc/28/81/46/410288146.db2.gz GTWODPBDMHSXCY-QMMMGPOBSA-N 0 0 222.288 0.571 10 0 BCAERN CC(C)(C)NC(=O)O[C@@H]1CCC(=O)NC1 ZINC000216131201 166623581 /nfs/dbraw/zinc/62/35/81/166623581.db2.gz NFLUNXRRZDOLAW-SSDOTTSWSA-N 0 0 214.265 0.790 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1C[NH2+]C[C@@H]1CC(=O)[O-] ZINC000096985621 166668318 /nfs/dbraw/zinc/66/83/18/166668318.db2.gz YBVCUDBFFPUOMU-YUMQZZPRSA-N 0 0 244.291 0.574 10 0 BCAERN CC(C)CCNC(=O)[C@@H](C)[NH2+]CCCC(=O)[O-] ZINC000035415468 166852056 /nfs/dbraw/zinc/85/20/56/166852056.db2.gz LNXGTZQCRMOCHZ-SNVBAGLBSA-N 0 0 244.335 0.992 10 0 BCAERN CC(C)NC(=O)CNCc1nccn1C(F)F ZINC000036781764 167059007 /nfs/dbraw/zinc/05/90/07/167059007.db2.gz KDBAYUXWVNZGMB-UHFFFAOYSA-N 0 0 246.261 0.892 10 0 BCAERN CC(C)NC(=O)Cc1nnc(-c2ccncc2)[nH]1 ZINC000040177123 167064588 /nfs/dbraw/zinc/06/45/88/167064588.db2.gz PBTHKRBFJNWHFR-UHFFFAOYSA-N 0 0 245.286 0.934 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000336561634 167076071 /nfs/dbraw/zinc/07/60/71/167076071.db2.gz KBSAJYURZCWYBN-JGVFFNPUSA-N 0 0 213.281 0.361 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCCn2ncnc21 ZINC000176696813 167076448 /nfs/dbraw/zinc/07/64/48/167076448.db2.gz VRWOUBSRWLTUMQ-MRVPVSSYSA-N 0 0 223.280 0.821 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112739024 167077709 /nfs/dbraw/zinc/07/77/09/167077709.db2.gz QURHOBODFDCKQK-QMMMGPOBSA-N 0 0 223.280 0.301 10 0 BCAERN CC(C)[NH2+]CCC(=O)N1CC[C@@](C)(C(=O)[O-])C1 ZINC000062915706 167099887 /nfs/dbraw/zinc/09/98/87/167099887.db2.gz UPFRQNXOWLXBEI-GFCCVEGCSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)NCc1noc([C@@H]2COCCO2)n1 ZINC000055305650 167122822 /nfs/dbraw/zinc/12/28/22/167122822.db2.gz IBPHUCKXYVLYKN-QMMMGPOBSA-N 0 0 227.264 0.656 10 0 BCAERN CC(C)[NH2+][C@@]1(C(N)=O)CCCSC1 ZINC000061590410 167136087 /nfs/dbraw/zinc/13/60/87/167136087.db2.gz DWSXARMKIJMOGZ-VIFPVBQESA-N 0 0 202.323 0.736 10 0 BCAERN CC(C)Nc1ccnc2c1c(=O)n(C)c(=O)n2C ZINC000013969160 167150581 /nfs/dbraw/zinc/15/05/81/167150581.db2.gz LIXZZDLGCZFRFO-UHFFFAOYSA-N 0 0 248.286 0.453 10 0 BCAERN CC(C)OCC(=O)N1CCC[C@H](O)[C@H]1C ZINC000335476774 167182307 /nfs/dbraw/zinc/18/23/07/167182307.db2.gz YAFQCDMKWUKYMC-ZJUUUORDSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337801458 167192145 /nfs/dbraw/zinc/19/21/45/167192145.db2.gz ZCWPLZAATFOHRK-IUCAKERBSA-N 0 0 228.292 0.195 10 0 BCAERN CC(C)OCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337792212 167200301 /nfs/dbraw/zinc/20/03/01/167200301.db2.gz UGTWHNOFDBOJDB-VHSXEESVSA-N 0 0 242.319 0.585 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC(O)CC1 ZINC000020559925 167343996 /nfs/dbraw/zinc/34/39/96/167343996.db2.gz ABEQADFXYQAEHC-VIFPVBQESA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1CO ZINC000042433038 167344073 /nfs/dbraw/zinc/34/40/73/167344073.db2.gz VOVHXESWGHPWAL-BDAKNGLRSA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](C)C1 ZINC000036697033 167344303 /nfs/dbraw/zinc/34/43/03/167344303.db2.gz PNPRNOVWMYJROS-BDAKNGLRSA-N 0 0 201.266 0.816 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@H+](CC(N)=O)C1CCCC1 ZINC000042429913 167344513 /nfs/dbraw/zinc/34/45/13/167344513.db2.gz JVQKHKKFEIHWTI-NSHDSACASA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1 ZINC000020552232 167344526 /nfs/dbraw/zinc/34/45/26/167344526.db2.gz JOUGQVIPEYUEHV-JTQLQIEISA-N 0 0 214.309 0.733 10 0 BCAERN CC(C)[C@@H](C)N(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471649 167368131 /nfs/dbraw/zinc/36/81/31/167368131.db2.gz AQJZMPXQPCZXLB-SSDOTTSWSA-N 0 0 246.336 0.657 10 0 BCAERN CC(C)[C@@H](C)[N@H+](C)CCn1cc(C(=O)[O-])nn1 ZINC000036787661 167368842 /nfs/dbraw/zinc/36/88/42/167368842.db2.gz CYVAHTMCZPWYQO-SECBINFHSA-N 0 0 240.307 0.953 10 0 BCAERN CC(C)[C@@H](C)Nc1cncc2nnnn21 ZINC000044610244 167387236 /nfs/dbraw/zinc/38/72/36/167387236.db2.gz ZJECMLHUROQVPU-SSDOTTSWSA-N 0 0 206.253 0.976 10 0 BCAERN CNc1nc(F)ncc1Br ZINC000575519644 410966095 /nfs/dbraw/zinc/96/60/95/410966095.db2.gz PVKCGTKRHWNGKG-UHFFFAOYSA-N 0 0 206.018 1.420 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)C1CCCC1 ZINC000041909512 410945232 /nfs/dbraw/zinc/94/52/32/410945232.db2.gz AQZHAXUYWMZJCY-SSDOTTSWSA-N 0 0 213.281 0.444 10 0 BCAERN CCO[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110356326 411083257 /nfs/dbraw/zinc/08/32/57/411083257.db2.gz AZLPCIWUUCDDGF-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]([NH3+])C1CCC1)C(=O)[O-] ZINC000399126884 411017095 /nfs/dbraw/zinc/01/70/95/411017095.db2.gz LADVMCAAKLEJPA-NXEZZACHSA-N 0 0 242.319 0.873 10 0 BCAERN CCC1CCC(NC(=O)[C@@H](N)CC(N)=O)CC1 ZINC000042581849 411020181 /nfs/dbraw/zinc/02/01/81/411020181.db2.gz RJQZNPMGDVADDJ-RTBKNWGFSA-N 0 0 241.335 0.274 10 0 BCAERN CC(C)[C@@H](C)NC(=O)CCNS(C)(=O)=O ZINC000047667229 411163392 /nfs/dbraw/zinc/16/33/92/411163392.db2.gz RZSGQUKFNIJPJI-MRVPVSSYSA-N 0 0 236.337 0.086 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@@H]1CCC[C@H](O)C1 ZINC000300359379 411117811 /nfs/dbraw/zinc/11/78/11/411117811.db2.gz OWSGPQZVOFLYFJ-BBBLOLIVSA-N 0 0 228.292 0.378 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CCC(=O)NC1 ZINC000047983859 411170632 /nfs/dbraw/zinc/17/06/32/411170632.db2.gz ONFXDSRUTLKCOK-IUCAKERBSA-N 0 0 212.293 0.673 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163862550 411185838 /nfs/dbraw/zinc/18/58/38/411185838.db2.gz VKLPGWPCXOKDQF-GXSJLCMTSA-N 0 0 243.303 0.823 10 0 BCAERN CC1CC(C(=O)NCC[C@]2(O)CCOC2)C1 ZINC000652805468 411188936 /nfs/dbraw/zinc/18/89/36/411188936.db2.gz YZVAJIYEIMTLET-CBINBANVSA-N 0 0 227.304 0.690 10 0 BCAERN O=C1C[C@@H](NC2N=NC(=S)S2)CN1 ZINC000229252633 411190249 /nfs/dbraw/zinc/19/02/49/411190249.db2.gz UQPNGWZZGYFCFX-GSVOUGTGSA-N 0 0 216.291 0.127 10 0 BCAERN CC1CC(C(=O)NCC(C)(CO)CO)C1 ZINC000652348407 411210953 /nfs/dbraw/zinc/21/09/53/411210953.db2.gz CHLGXWDLMIYCML-UHFFFAOYSA-N 0 0 215.293 0.140 10 0 BCAERN CC(C)n1nnnc1CN(C[C@H](C)O)C1CC1 ZINC000653898759 411216565 /nfs/dbraw/zinc/21/65/65/411216565.db2.gz PSWVCKNOWOGQTB-VIFPVBQESA-N 0 0 239.323 0.599 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@H](O)C2)nc1 ZINC000128828683 411226690 /nfs/dbraw/zinc/22/66/90/411226690.db2.gz KATGRFYXGUEWFD-ZJUUUORDSA-N 0 0 235.287 0.697 10 0 BCAERN CC(=O)N1CCCO[C@H](n2ccc(N)n2)C1 ZINC000616650289 411232155 /nfs/dbraw/zinc/23/21/55/411232155.db2.gz FFDPIEIRXHPPDK-JTQLQIEISA-N 0 0 224.264 0.233 10 0 BCAERN CC(=O)N1CCCO[C@H](c2c[nH]nc2N)C1 ZINC000616651672 411232524 /nfs/dbraw/zinc/23/25/24/411232524.db2.gz WFISECBNASHOHN-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccnc(N)c2)C1 ZINC000616632681 411261365 /nfs/dbraw/zinc/26/13/65/411261365.db2.gz UVPFQFABOWNHPW-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN NC1N=NC(=S)N1C1(C(F)F)CC1 ZINC000575530108 411285451 /nfs/dbraw/zinc/28/54/51/411285451.db2.gz HOFUQGUSVJNNGW-UHFFFAOYSA-N 0 0 206.221 0.903 10 0 BCAERN COC(=O)c1cn(C)nc1CN1CCCC1 ZINC000575441383 411298153 /nfs/dbraw/zinc/29/81/53/411298153.db2.gz KIYYBIZKONQBMS-UHFFFAOYSA-N 0 0 223.276 0.803 10 0 BCAERN CC1(C)CC2=[N+]([O-])CN(O)[C@@H]2C(C)(C)N1O ZINC000164610571 167890147 /nfs/dbraw/zinc/89/01/47/167890147.db2.gz KQULIHSSMKZBDQ-QMMMGPOBSA-N 0 0 230.288 0.512 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1cc(C#N)cnn1 ZINC000396959750 411306245 /nfs/dbraw/zinc/30/62/45/411306245.db2.gz FRCYOAPSBUVIQY-CBAPKCEASA-N 0 0 204.233 0.938 10 0 BCAERN CC1(C)CCN(C(=O)C2=NNC(=O)CC2)C1 ZINC000085629235 167917025 /nfs/dbraw/zinc/91/70/25/167917025.db2.gz VPGUDVLBNUXESC-UHFFFAOYSA-N 0 0 223.276 0.511 10 0 BCAERN CC1(C)CN(Cc2nnsc2N)CCO1 ZINC000050814104 167963188 /nfs/dbraw/zinc/96/31/88/167963188.db2.gz NNCBEELAGRHBDN-UHFFFAOYSA-N 0 0 228.321 0.731 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)C1 ZINC000062966258 411334314 /nfs/dbraw/zinc/33/43/14/411334314.db2.gz JQNJHXZHURBKMS-IUCAKERBSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000403995743 411372259 /nfs/dbraw/zinc/37/22/59/411372259.db2.gz GFXLAJWWXDLYHH-VPOLOUISSA-N 0 0 224.304 0.232 10 0 BCAERN C[C@H](Cc1ccccn1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000654136483 411341846 /nfs/dbraw/zinc/34/18/46/411341846.db2.gz GQEQUPNXRZSXJH-ZJUUUORDSA-N 0 0 247.298 0.265 10 0 BCAERN CC1(C)[C@H]([NH3+])[C@@H](C(=O)[O-])C(C)(C)N1O ZINC000033794052 168004944 /nfs/dbraw/zinc/00/49/44/168004944.db2.gz GHKQHPXZQLBDJO-NTSWFWBYSA-N 0 0 202.254 0.277 10 0 BCAERN CC1(O)CN(C(=O)C[C@H]2CCCCC(=O)N2)C1 ZINC000328694308 168068058 /nfs/dbraw/zinc/06/80/58/168068058.db2.gz JXMZDCFCYGIVDT-SECBINFHSA-N 0 0 240.303 0.869 10 0 BCAERN CC1CCC(NC(=O)Cn2cnc(N)n2)CC1 ZINC000038038404 168162060 /nfs/dbraw/zinc/16/20/60/168162060.db2.gz JTRITCJSGLPTFN-UHFFFAOYSA-N 0 0 237.307 0.555 10 0 BCAERN C[C@H](O)[C@H](N)C(=O)OC1CCC(C)CC1 ZINC000048633029 168167180 /nfs/dbraw/zinc/16/71/80/168167180.db2.gz TZUTYMSEXWMYPS-LRHRNSLUSA-N 0 0 215.293 0.816 10 0 BCAERN CC1CCC2(CC1)NC(=O)N(CO)C2=O ZINC000005767828 168168858 /nfs/dbraw/zinc/16/88/58/168168858.db2.gz KDSCHUFYKGKZPC-UHFFFAOYSA-N 0 0 212.249 0.437 10 0 BCAERN CC1CCN(C(=O)[C@@H]([NH3+])CC(=O)[O-])CC1 ZINC000082533942 168175424 /nfs/dbraw/zinc/17/54/24/168175424.db2.gz NLQUPMSJORVKHN-QMMMGPOBSA-N 0 0 214.265 0.047 10 0 BCAERN CCC(=O)N1CCC(C(N)=S)CC1 ZINC000032009941 168215883 /nfs/dbraw/zinc/21/58/83/168215883.db2.gz YMCFMJZLALRBOD-UHFFFAOYSA-N 0 0 200.307 0.921 10 0 BCAERN CCC(=O)N1CCO[C@@H](c2nnc(CC)[nH]2)C1 ZINC000173578525 168220979 /nfs/dbraw/zinc/22/09/79/168220979.db2.gz KJACTKPYYOBUEF-MRVPVSSYSA-N 0 0 238.291 0.677 10 0 BCAERN CCC(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111085893 168221044 /nfs/dbraw/zinc/22/10/44/168221044.db2.gz AAXQMPOGAZTURY-SNVBAGLBSA-N 0 0 223.276 0.521 10 0 BCAERN CCC(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111085890 168221108 /nfs/dbraw/zinc/22/11/08/168221108.db2.gz AAXQMPOGAZTURY-JTQLQIEISA-N 0 0 223.276 0.521 10 0 BCAERN CCC(=O)N1CCN(c2nnc(C)s2)CC1 ZINC000077215313 168221955 /nfs/dbraw/zinc/22/19/55/168221955.db2.gz DIWUVXNMKRSDET-UHFFFAOYSA-N 0 0 240.332 0.905 10 0 BCAERN CCC(=O)N1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000112064550 168222079 /nfs/dbraw/zinc/22/20/79/168222079.db2.gz FUAMSADQGRPJHV-LLVKDONJSA-N 0 0 237.303 0.829 10 0 BCAERN CCC(=O)NC[C@@H](C)N1CCOCC1 ZINC000046269903 168229775 /nfs/dbraw/zinc/22/97/75/168229775.db2.gz FWJHTHLWWLWCAU-SECBINFHSA-N 0 0 200.282 0.233 10 0 BCAERN CCC(=O)NC[C@H](C)N1CCOCC1 ZINC000046269904 168231688 /nfs/dbraw/zinc/23/16/88/168231688.db2.gz FWJHTHLWWLWCAU-VIFPVBQESA-N 0 0 200.282 0.233 10 0 BCAERN CCC(=O)Nc1cccc(S(N)(=O)=O)c1C ZINC000041043260 168247436 /nfs/dbraw/zinc/24/74/36/168247436.db2.gz AVDRGFJAKJVJJM-UHFFFAOYSA-N 0 0 242.300 0.991 10 0 BCAERN CCC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000019282343 168257751 /nfs/dbraw/zinc/25/77/51/168257751.db2.gz YZWDAIVYYGSSFA-UHFFFAOYSA-N 0 0 218.212 0.809 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(CCCO)C1CC1 ZINC000404264213 411386559 /nfs/dbraw/zinc/38/65/59/411386559.db2.gz YSIJMXYABTXGSF-KOLCDFICSA-N 0 0 227.304 0.785 10 0 BCAERN CCC(C)(C)NS(=O)(=O)c1c[nH]nc1N ZINC000037471414 168299514 /nfs/dbraw/zinc/29/95/14/168299514.db2.gz HQZWUEOJMGKYBT-UHFFFAOYSA-N 0 0 232.309 0.459 10 0 BCAERN CCC[C@@H](C)NC(=O)N[C@H](CO)[C@@H](C)O ZINC000654862517 411457388 /nfs/dbraw/zinc/45/73/88/411457388.db2.gz LGCLZYAECHJYIM-IWSPIJDZSA-N 0 0 218.297 0.216 10 0 BCAERN CN(C)S(=O)(=O)N1C[C@@H]2CCC[C@H]21 ZINC000307048945 411464553 /nfs/dbraw/zinc/46/45/53/411464553.db2.gz CIAOSZFLFSSYCH-JGVFFNPUSA-N 0 0 204.295 0.277 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1nc[nH]n1 ZINC000616640501 411408323 /nfs/dbraw/zinc/40/83/23/411408323.db2.gz VSZCBEDBLCSUEE-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1c[nH]cn1 ZINC000616648189 411410981 /nfs/dbraw/zinc/41/09/81/411410981.db2.gz RPAZPIFKPCDCKG-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1OC ZINC000616648274 411411400 /nfs/dbraw/zinc/41/14/00/411411400.db2.gz DCTVBTYVXQEAQK-MRVPVSSYSA-N 0 0 203.238 0.838 10 0 BCAERN [NH3+]CCN1c2ccccc2NC[C@@H]1C(=O)[O-] ZINC000616683704 411414779 /nfs/dbraw/zinc/41/47/79/411414779.db2.gz IVLRZPFLDGHKHT-SNVBAGLBSA-N 0 0 221.260 0.330 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1CCn1ccnc1 ZINC000070618113 411431323 /nfs/dbraw/zinc/43/13/23/411431323.db2.gz BUACWKCNBYPRJA-NSHDSACASA-N 0 0 223.276 0.822 10 0 BCAERN Cc1nn(C[C@H](O)C(C)(C)C)c(=O)o1 ZINC000657278773 411439597 /nfs/dbraw/zinc/43/95/97/411439597.db2.gz GFWOONLBEPBUJY-ZETCQYMHSA-N 0 0 200.238 0.552 10 0 BCAERN Cc1c[nH]c(C[NH2+][C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000657458713 411517578 /nfs/dbraw/zinc/51/75/78/411517578.db2.gz OBTJYUSMQHGWLE-RKDXNWHRSA-N 0 0 222.292 0.475 10 0 BCAERN CN1CCC[C@@H]1C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000307067469 411465809 /nfs/dbraw/zinc/46/58/09/411465809.db2.gz KYPKRFPJGBAVKT-NXEZZACHSA-N 0 0 212.293 0.630 10 0 BCAERN CC[N@@H+]1CC[C@H](CN2C[C@H](C(=O)[O-])CC2=O)C1 ZINC000037643591 170015118 /nfs/dbraw/zinc/01/51/18/170015118.db2.gz LQGQPPJWKRPUHI-VHSXEESVSA-N 0 0 240.303 0.261 10 0 BCAERN CCNC(=O)C1CCN(C(=O)CC(C)=O)CC1 ZINC000037839437 170043737 /nfs/dbraw/zinc/04/37/37/170043737.db2.gz UARZSVPMDDVNJR-UHFFFAOYSA-N 0 0 240.303 0.340 10 0 BCAERN CCNC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000041262738 170044047 /nfs/dbraw/zinc/04/40/47/170044047.db2.gz DUPQOGZLTFTJBP-UHFFFAOYSA-N 0 0 224.304 0.771 10 0 BCAERN CCNC(=O)CCn1c2cc(N)ccc2oc1=O ZINC000051759419 170053683 /nfs/dbraw/zinc/05/36/83/170053683.db2.gz LBRZJFLGXQFLIW-UHFFFAOYSA-N 0 0 249.270 0.703 10 0 BCAERN CCNC(=O)CNC(=O)CCc1cccc(N)c1 ZINC000036779946 170062297 /nfs/dbraw/zinc/06/22/97/170062297.db2.gz RTIRRBFTRIBTMS-UHFFFAOYSA-N 0 0 249.314 0.454 10 0 BCAERN CCNC(=O)CNC1=N[C@@H](C)CS1 ZINC000036779938 170065154 /nfs/dbraw/zinc/06/51/54/170065154.db2.gz JMYMWNVPXVXCDJ-LURJTMIESA-N 0 0 201.295 0.203 10 0 BCAERN CCNC(=O)CSc1ncccc1N ZINC000037191019 170069939 /nfs/dbraw/zinc/06/99/39/170069939.db2.gz KXVARDSCCXYQLB-UHFFFAOYSA-N 0 0 211.290 0.892 10 0 BCAERN CCNC(=O)Cn1cc(Br)c(N)n1 ZINC000040515972 170071215 /nfs/dbraw/zinc/07/12/15/170071215.db2.gz NXRYSHHKUFIOHF-UHFFFAOYSA-N 0 0 247.096 0.364 10 0 BCAERN CCNC(=O)NC[C@H](O)c1ccc(N)cc1 ZINC000035367249 170080227 /nfs/dbraw/zinc/08/02/27/170080227.db2.gz VTDQKWNQPQFMDP-JTQLQIEISA-N 0 0 223.276 0.621 10 0 BCAERN CCNC(=O)NCc1ccccc1C[NH3+] ZINC000061841212 170081056 /nfs/dbraw/zinc/08/10/56/170081056.db2.gz GSPWHKPXRBTHCQ-UHFFFAOYSA-N 0 0 207.277 0.964 10 0 BCAERN CCNC(=O)[C@@H](C)[N@H+](CC)CCC(=O)[O-] ZINC000038025092 170085719 /nfs/dbraw/zinc/08/57/19/170085719.db2.gz AWIVUFICMOVCCP-MRVPVSSYSA-N 0 0 216.281 0.308 10 0 BCAERN CCNC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028045 170085876 /nfs/dbraw/zinc/08/58/76/170085876.db2.gz VEFRTWPQFIIFHD-NXEZZACHSA-N 0 0 242.319 0.840 10 0 BCAERN CCNC(=O)[C@H](C)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875971 170092471 /nfs/dbraw/zinc/09/24/71/170092471.db2.gz VMENHNCKMXDBHD-JOYOIKCWSA-N 0 0 242.319 0.698 10 0 BCAERN CCNC(=O)[C@H](C)NCc1cn2ccccc2n1 ZINC000042213524 170094625 /nfs/dbraw/zinc/09/46/25/170094625.db2.gz OUOPJZWFSNVWMJ-JTQLQIEISA-N 0 0 246.314 0.949 10 0 BCAERN CCNC(=O)[C@H](C)NC1=NC[C@@H](C)S1 ZINC000049221627 170094760 /nfs/dbraw/zinc/09/47/60/170094760.db2.gz QVXQVPJSIAEZCL-RQJHMYQMSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@H](C)Nc1c(N)c(C)nn1C ZINC000049193602 170096130 /nfs/dbraw/zinc/09/61/30/170096130.db2.gz JHUMLAPGGCEDDQ-ZETCQYMHSA-N 0 0 225.296 0.247 10 0 BCAERN CCNC(=O)[C@H](C)Nc1ccc(N)c2nonc21 ZINC000049193596 170096496 /nfs/dbraw/zinc/09/64/96/170096496.db2.gz ACRWSTHPLKMSSP-LURJTMIESA-N 0 0 249.274 0.742 10 0 BCAERN CCNC(=O)c1cc(N)cc(S(C)(=O)=O)c1 ZINC000042805149 170100079 /nfs/dbraw/zinc/10/00/79/170100079.db2.gz AFFXXOXRXWQNAE-UHFFFAOYSA-N 0 0 242.300 0.422 10 0 BCAERN CCNC(=O)c1ccc(N)c(N2CC[C@H](O)C2)c1 ZINC000103955823 170102163 /nfs/dbraw/zinc/10/21/63/170102163.db2.gz WKTCTIZGMCMPET-JTQLQIEISA-N 0 0 249.314 0.590 10 0 BCAERN CCNCc1noc(-c2cnn(C)c2C)n1 ZINC000051860793 170132242 /nfs/dbraw/zinc/13/22/42/170132242.db2.gz IPXAKGXMLQHEGP-UHFFFAOYSA-N 0 0 221.264 0.888 10 0 BCAERN CCNS(=O)(=O)Cc1nccn1C(C)C ZINC000095091690 170132699 /nfs/dbraw/zinc/13/26/99/170132699.db2.gz OKSSFCOYKOHYBX-UHFFFAOYSA-N 0 0 231.321 0.903 10 0 BCAERN CCNS(=O)(=O)Cc1nccn1CC ZINC000095091692 170133106 /nfs/dbraw/zinc/13/31/06/170133106.db2.gz JNZIDPJDZPDOFQ-UHFFFAOYSA-N 0 0 217.294 0.342 10 0 BCAERN CCNS(=O)(=O)[C@H](C)c1nccn1CC ZINC000095091587 170135930 /nfs/dbraw/zinc/13/59/30/170135930.db2.gz PTDZVVSOSHFSJZ-MRVPVSSYSA-N 0 0 231.321 0.903 10 0 BCAERN CCNS(=O)(=O)c1cccc(NC(C)=O)c1 ZINC000085344856 170137326 /nfs/dbraw/zinc/13/73/26/170137326.db2.gz BSIZNWRGMOEJMN-UHFFFAOYSA-N 0 0 242.300 0.943 10 0 BCAERN CCN[C@@H](C(N)=O)c1ccc(OC)cc1OC ZINC000037869660 170138427 /nfs/dbraw/zinc/13/84/27/170138427.db2.gz HLYWPBDPWLDUBO-LLVKDONJSA-N 0 0 238.287 0.840 10 0 BCAERN CCN[C@@H](c1cncnc1)c1ncccn1 ZINC000052887245 170149674 /nfs/dbraw/zinc/14/96/74/170149674.db2.gz ZYPPUFYTKYOIAE-JTQLQIEISA-N 0 0 215.260 0.966 10 0 BCAERN CC[NH2+][C@@](C)(C(N)=O)c1cccc(O)c1 ZINC000037447666 170155125 /nfs/dbraw/zinc/15/51/25/170155125.db2.gz VNWXXKXQYAEUIC-LLVKDONJSA-N 0 0 208.261 0.702 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N[C@@](C)(C(=O)[O-])C1CC1 ZINC000061273283 170156771 /nfs/dbraw/zinc/15/67/71/170156771.db2.gz CXELJHSZDWAUNA-PRHODGIISA-N 0 0 242.319 0.744 10 0 BCAERN CCN[C@H](CCn1ccnc1CC)C(=O)OC ZINC000062537301 170162519 /nfs/dbraw/zinc/16/25/19/170162519.db2.gz QFDNBWBNDSBFDI-SNVBAGLBSA-N 0 0 239.319 0.987 10 0 BCAERN CCN[C@H](c1cncnc1)c1ncccn1 ZINC000052887246 170165083 /nfs/dbraw/zinc/16/50/83/170165083.db2.gz ZYPPUFYTKYOIAE-SNVBAGLBSA-N 0 0 215.260 0.966 10 0 BCAERN COc1cc(CN2C[C@H](O)C[C@@H]2CO)sn1 ZINC000660149242 411546304 /nfs/dbraw/zinc/54/63/04/411546304.db2.gz VXLZURGCPYDXLK-HTQZYQBOSA-N 0 0 244.316 0.079 10 0 BCAERN CCNc1cc(S(N)(=O)=O)ccn1 ZINC000050649810 170172736 /nfs/dbraw/zinc/17/27/36/170172736.db2.gz XQZUOYJMPGVWOM-UHFFFAOYSA-N 0 0 201.251 0.161 10 0 BCAERN CCNc1nc(CN(C)C)nc2c1cnn2C ZINC000063077855 170176128 /nfs/dbraw/zinc/17/61/28/170176128.db2.gz MYFHHCAMLZUANP-UHFFFAOYSA-N 0 0 234.307 0.857 10 0 BCAERN CCNc1nc2nc(N)nc(N)c2s1 ZINC000005398342 170177659 /nfs/dbraw/zinc/17/76/59/170177659.db2.gz QEIREBASSXOGER-UHFFFAOYSA-N 0 0 210.266 0.683 10 0 BCAERN CCOC(=O)C=C1NC[C@@](C)(O)[C@H]1CC ZINC000039101700 170183109 /nfs/dbraw/zinc/18/31/09/170183109.db2.gz ZIYVTNGOWWBDEV-CPXYCWQVSA-N 0 0 213.277 0.814 10 0 BCAERN CCOC(=O)C(=O)Nc1cc(Cl)ncn1 ZINC000033872084 170183866 /nfs/dbraw/zinc/18/38/66/170183866.db2.gz OZMPERPPSYTMBL-UHFFFAOYSA-N 0 0 229.623 0.632 10 0 BCAERN CCOC(=O)C(O)=C1CCCOC1=O ZINC000095932346 170184855 /nfs/dbraw/zinc/18/48/55/170184855.db2.gz QOXATIJSJKOWHZ-ZCFIWIBFSA-N 0 0 200.190 0.072 10 0 BCAERN CCOC(=O)C(C(=O)OCC)C1OCCO1 ZINC000036421320 170185742 /nfs/dbraw/zinc/18/57/42/170185742.db2.gz BUHOCZDNXQLTSJ-UHFFFAOYSA-N 0 0 232.232 0.102 10 0 BCAERN CCOC(=O)CCCNC(=O)NCC[C@H](C)O ZINC000114823274 170202116 /nfs/dbraw/zinc/20/21/16/170202116.db2.gz YXSXWGATYUPPPP-VIFPVBQESA-N 0 0 246.307 0.400 10 0 BCAERN CCOC(=O)CCN1CCCNC(=O)[C@H]1C ZINC000189266215 170205548 /nfs/dbraw/zinc/20/55/48/170205548.db2.gz RUCJVHJJMUXNKU-SECBINFHSA-N 0 0 228.292 0.150 10 0 BCAERN CCOC(=O)CN(C(=O)[C@H](C)COC)C1CC1 ZINC000103385789 170212368 /nfs/dbraw/zinc/21/23/68/170212368.db2.gz GMCACXXZWVONPB-SECBINFHSA-N 0 0 243.303 0.823 10 0 BCAERN CCOC(=O)CN(C(=O)[C@@H](C)COC)C1CC1 ZINC000103385788 170212390 /nfs/dbraw/zinc/21/23/90/170212390.db2.gz GMCACXXZWVONPB-VIFPVBQESA-N 0 0 243.303 0.823 10 0 BCAERN CCOC(=O)CN(C)C(=O)c1ccc(=O)oc1 ZINC000042693950 170213906 /nfs/dbraw/zinc/21/39/06/170213906.db2.gz MGONQAXZDCWSGG-UHFFFAOYSA-N 0 0 239.227 0.275 10 0 BCAERN CCOC(=O)CN(C)C[C@@H]1CCOCO1 ZINC000050067054 170214596 /nfs/dbraw/zinc/21/45/96/170214596.db2.gz ZSZMDKGSTBTOFM-VIFPVBQESA-N 0 0 217.265 0.244 10 0 BCAERN CCOC(=O)CNC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000035735452 170223203 /nfs/dbraw/zinc/22/32/03/170223203.db2.gz WWZSZMVZSOLQBV-BDAKNGLRSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)N[C@@H]1CCC[C@@H]1OC ZINC000048334944 170223374 /nfs/dbraw/zinc/22/33/74/170223374.db2.gz LDSHRNNGPNUQPV-BDAKNGLRSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)NCc1ccncc1 ZINC000035082424 170223419 /nfs/dbraw/zinc/22/34/19/170223419.db2.gz SZLARYCJMYSTNH-UHFFFAOYSA-N 0 0 237.259 0.444 10 0 BCAERN CCOC(=O)CNC(=O)c1ccc(N)c(F)c1 ZINC000054412848 170224712 /nfs/dbraw/zinc/22/47/12/170224712.db2.gz HNMSUARITDPBQH-UHFFFAOYSA-N 0 0 240.234 0.701 10 0 BCAERN CCOC(=O)CNCc1cnn2ccccc12 ZINC000071373084 170225256 /nfs/dbraw/zinc/22/52/56/170225256.db2.gz JWTKFNMXLIGVCM-UHFFFAOYSA-N 0 0 233.271 0.987 10 0 BCAERN CCOC(=O)CNCc1ccc(OC)nc1 ZINC000062070732 170225509 /nfs/dbraw/zinc/22/55/09/170225509.db2.gz STYNBAWHGSGRHF-UHFFFAOYSA-N 0 0 224.260 0.743 10 0 BCAERN CCOC(=O)CNCC(=O)Nc1ccccc1 ZINC000037564098 170225638 /nfs/dbraw/zinc/22/56/38/170225638.db2.gz VQIZPRALQVJLOH-UHFFFAOYSA-N 0 0 236.271 0.778 10 0 BCAERN CCOC(=O)N1CCC(OC)(OC)[C@H](O)C1 ZINC000033607473 170239433 /nfs/dbraw/zinc/23/94/33/170239433.db2.gz WMFAMWJTLDIEKW-MRVPVSSYSA-N 0 0 233.264 0.199 10 0 BCAERN CCOC(=O)N1CCC(OC)(OC)[C@H](OC)C1 ZINC000033607414 170239556 /nfs/dbraw/zinc/23/95/56/170239556.db2.gz IRFADAQNHJWEIN-SECBINFHSA-N 0 0 247.291 0.853 10 0 BCAERN CCOC(=O)NC[C@]1(C)OCC(C)(C)N1O ZINC000044699515 170242472 /nfs/dbraw/zinc/24/24/72/170242472.db2.gz XJIFLIAKMYYWND-JTQLQIEISA-N 0 0 232.280 0.949 10 0 in-vitro BCAERN CCOC(=O)[C@@H](C)N(C)Cc1ccn(C)n1 ZINC000353610716 170247223 /nfs/dbraw/zinc/24/72/23/170247223.db2.gz XECMEJNOMVBQHO-SECBINFHSA-N 0 0 225.292 0.804 10 0 BCAERN CCOC(=O)[C@@H](CCOC1CCOCC1)NC ZINC000062541974 170251401 /nfs/dbraw/zinc/25/14/01/170251401.db2.gz AVWBDIKMZLHODX-LLVKDONJSA-N 0 0 245.319 0.723 10 0 BCAERN CCOC(=O)[C@@H](CCOC[C@@H]1CCCO1)NC ZINC000062543491 170251497 /nfs/dbraw/zinc/25/14/97/170251497.db2.gz WQUUYLOZGXNHDV-WDEREUQCSA-N 0 0 245.319 0.723 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cscn1 ZINC000044341666 170253772 /nfs/dbraw/zinc/25/37/72/170253772.db2.gz QNBNAJQUNMOHST-ZETCQYMHSA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1csc(C)n1 ZINC000044361774 170253912 /nfs/dbraw/zinc/25/39/12/170253912.db2.gz OHXGLUNAKPUINT-QMMMGPOBSA-N 0 0 214.290 0.884 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cccc(OC)n1 ZINC000084582119 170254227 /nfs/dbraw/zinc/25/42/27/170254227.db2.gz WZJOCVWUSKJUML-VIFPVBQESA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1nccs1 ZINC000044340971 170254244 /nfs/dbraw/zinc/25/42/44/170254244.db2.gz RZQBNUFPRVVUDR-LURJTMIESA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@@]1(CCO)C[C@@H](C)OC1=O ZINC000014807207 170263509 /nfs/dbraw/zinc/26/35/09/170263509.db2.gz AEECBUMKGSEYEP-GMSGAONNSA-N 0 0 216.233 0.254 10 0 BCAERN CCOC(=O)[C@H](C(=O)OC)C(F)(F)F ZINC000037637075 170264080 /nfs/dbraw/zinc/26/40/80/170264080.db2.gz ZGEOYNKXFJTRQU-BYPYZUCNSA-N 0 0 214.139 0.901 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@@H](O)COC(C)(C)C ZINC000049373505 170267891 /nfs/dbraw/zinc/26/78/91/170267891.db2.gz QMJRFJMRGDGGRT-VHSXEESVSA-N 0 0 247.335 0.704 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000309972678 170268043 /nfs/dbraw/zinc/26/80/43/170268043.db2.gz QHPXDAGRYHXJFC-HRDYMLBCSA-N 0 0 228.292 0.195 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccnc(C)n1 ZINC000061892986 170274741 /nfs/dbraw/zinc/27/47/41/170274741.db2.gz IHUPXPRCCCLNFL-SECBINFHSA-N 0 0 209.249 0.218 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cccc(OC)n1 ZINC000084582118 170274903 /nfs/dbraw/zinc/27/49/03/170274903.db2.gz WZJOCVWUSKJUML-SECBINFHSA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@H](N)Cn1cc(Cl)cn1 ZINC000045436775 170275679 /nfs/dbraw/zinc/27/56/79/170275679.db2.gz QKTZFEWOMJXWDA-SSDOTTSWSA-N 0 0 217.656 0.427 10 0 BCAERN CCOC(=O)[C@H](N)Cc1c(C)n[nH]c1C ZINC000044366753 170275684 /nfs/dbraw/zinc/27/56/84/170275684.db2.gz COYJIXYEGWUDEP-SECBINFHSA-N 0 0 211.265 0.459 10 0 BCAERN CCOC(=O)[C@H]1C(=O)NC[C@H]1c1cccc(O)c1 ZINC000096912841 170279069 /nfs/dbraw/zinc/27/90/69/170279069.db2.gz BRZDMYCGSFVPCE-WDEREUQCSA-N 0 0 249.266 0.785 10 0 BCAERN CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)OC ZINC000029474695 170280150 /nfs/dbraw/zinc/28/01/50/170280150.db2.gz OXQRLSIUMBHZJR-MRVPVSSYSA-N 0 0 243.259 0.104 10 0 BCAERN CCOC(=O)[C@H]1CCCCN1C(=O)CC(C)=O ZINC000037790654 170280247 /nfs/dbraw/zinc/28/02/47/170280247.db2.gz PVFGSPFZTHONOC-SNVBAGLBSA-N 0 0 241.287 0.910 10 0 BCAERN CCOC(=O)[C@H]1CNN[C@@H]1c1ccncc1 ZINC000071624570 170282348 /nfs/dbraw/zinc/28/23/48/170282348.db2.gz LMSIGVJPQZSJCH-VHSXEESVSA-N 0 0 221.260 0.410 10 0 BCAERN CCOC(=O)[C@H]1Cc2ccccc2C(=O)N1 ZINC000039076064 170282846 /nfs/dbraw/zinc/28/28/46/170282846.db2.gz SWDLVVJLTXRNTD-SNVBAGLBSA-N 0 0 219.240 0.904 10 0 BCAERN CCOC(=O)[C@H]1OC(OCC)=CN1C ZINC000039099044 170283151 /nfs/dbraw/zinc/28/31/51/170283151.db2.gz WIMRLOUKCPZMGA-MRVPVSSYSA-N 0 0 201.222 0.673 10 0 BCAERN CCOC(=O)[C@]1(C(N)=O)O[C@]1(C)C(C)C ZINC000003957692 170285811 /nfs/dbraw/zinc/28/58/11/170285811.db2.gz MHYJIDJBZIRGGN-ZJUUUORDSA-N 0 0 215.249 0.219 10 0 BCAERN CCOC(=O)c1c(C)c2c(cnn(C)c2=O)n1C ZINC000038814171 170287583 /nfs/dbraw/zinc/28/75/83/170287583.db2.gz HZWWPGOUPLLIAT-UHFFFAOYSA-N 0 0 249.270 0.757 10 0 BCAERN CCOC(=O)c1c(N)c2cccnc2n(C)c1=O ZINC000019732222 170288880 /nfs/dbraw/zinc/28/88/80/170288880.db2.gz VUWDSLHJYULRGQ-UHFFFAOYSA-N 0 0 247.254 0.692 10 0 BCAERN CCOC(=O)c1c(N)nc2n1CCS2 ZINC000002576257 170289129 /nfs/dbraw/zinc/28/91/29/170289129.db2.gz IILOAEULOQILMO-UHFFFAOYSA-N 0 0 213.262 0.748 10 0 BCAERN CCOC(=O)c1cc(N)nc(Cl)n1 ZINC000117528682 170292309 /nfs/dbraw/zinc/29/23/09/170292309.db2.gz FCJYXZSDBSDPTL-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)c1cc(Cl)nc(N)n1 ZINC000064033589 170292547 /nfs/dbraw/zinc/29/25/47/170292547.db2.gz XBFBLFCFZNOEKJ-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)c1ccc(OC[C@@H](O)CO)cc1 ZINC000001997713 170296686 /nfs/dbraw/zinc/29/66/86/170296686.db2.gz RHZUJSCGWUGANM-JTQLQIEISA-N 0 0 240.255 0.595 10 0 BCAERN CCOC(=O)c1ccc(NC[C@@H](O)CO)cc1 ZINC000041570550 170297289 /nfs/dbraw/zinc/29/72/89/170297289.db2.gz ASCDCPAWHPUGMN-LLVKDONJSA-N 0 0 239.271 0.628 10 0 BCAERN CCOC(=O)c1ccc(OC[C@H](O)CO)cc1 ZINC000001997712 170297365 /nfs/dbraw/zinc/29/73/65/170297365.db2.gz RHZUJSCGWUGANM-SNVBAGLBSA-N 0 0 240.255 0.595 10 0 BCAERN CCOC(=O)c1cccnc1NCc1nc[nH]n1 ZINC000037920122 170300006 /nfs/dbraw/zinc/30/00/06/170300006.db2.gz SKKXPOIRHPWBQW-UHFFFAOYSA-N 0 0 247.258 0.989 10 0 BCAERN CCOC(=O)c1cnn(Cc2nc(C)no2)c1 ZINC000094505993 170304573 /nfs/dbraw/zinc/30/45/73/170304573.db2.gz SFJDKPSSALYJDI-UHFFFAOYSA-N 0 0 236.231 0.800 10 0 BCAERN CCOC(=O)c1nc(CO)n(-c2ccccc2)n1 ZINC000103923546 170307112 /nfs/dbraw/zinc/30/71/12/170307112.db2.gz QUDLMVJONBDJSJ-UHFFFAOYSA-N 0 0 247.254 0.936 10 0 BCAERN CCOC(=O)c1nnc(Cl)cc1N ZINC000095936115 170309694 /nfs/dbraw/zinc/30/96/94/170309694.db2.gz XPLUFHDMTUCUDZ-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)c1noc2nc(C)[nH]c(=O)c12 ZINC000049454703 170310185 /nfs/dbraw/zinc/31/01/85/170310185.db2.gz SZBIXIYJPUEOHD-UHFFFAOYSA-N 0 0 223.188 0.396 10 0 BCAERN CCOC(=O)n1nc(SC)nc1N ZINC000039085134 170311962 /nfs/dbraw/zinc/31/19/62/170311962.db2.gz MUCFRFZJHKJHPZ-UHFFFAOYSA-N 0 0 202.239 0.587 10 0 BCAERN CCOC(C)(OCC)c1c(N)[nH]c(=O)[nH]c1=O ZINC000098087544 170314533 /nfs/dbraw/zinc/31/45/33/170314533.db2.gz VSGVHECDNGRWDV-UHFFFAOYSA-N 0 0 243.263 0.716 10 0 BCAERN CCOCC(=O)N(CCO)c1ccccc1N ZINC000036736635 170338525 /nfs/dbraw/zinc/33/85/25/170338525.db2.gz MUNXTYRAAXYESE-UHFFFAOYSA-N 0 0 238.287 0.631 10 0 BCAERN CCOCC(=O)N1CCC(S(C)(=O)=O)CC1 ZINC000096098147 170339720 /nfs/dbraw/zinc/33/97/20/170339720.db2.gz DXTQAXYRHIPOJL-UHFFFAOYSA-N 0 0 249.332 0.059 10 0 BCAERN CCOCC(=O)Nc1cc(C)c(N)cn1 ZINC000041040563 170348257 /nfs/dbraw/zinc/34/82/57/170348257.db2.gz DJBUJFCMTDMSSA-UHFFFAOYSA-N 0 0 209.249 0.947 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337797432 170361914 /nfs/dbraw/zinc/36/19/14/170361914.db2.gz XBOIECDJJQFIGO-DTWKUNHWSA-N 0 0 228.292 0.196 10 0 BCAERN CCOCCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337793995 170366446 /nfs/dbraw/zinc/36/64/46/170366446.db2.gz VAKKZIQFDPDYPW-ZJUUUORDSA-N 0 0 242.319 0.586 10 0 BCAERN COc1cc(CN2C[C@@H](C)C[C@H](O)C2)on1 ZINC000660758210 411621124 /nfs/dbraw/zinc/62/11/24/411621124.db2.gz NJMSHUWRDWGFKS-IUCAKERBSA-N 0 0 226.276 0.886 10 0 BCAERN c1cn2c(n1)CC[C@@H](Nc1cccnn1)C2 ZINC000381531605 411704848 /nfs/dbraw/zinc/70/48/48/411704848.db2.gz ZIFMKVCPJLRMKE-SECBINFHSA-N 0 0 215.260 1.100 10 0 BCAERN CCCc1nccnc1NCCC(=O)NC ZINC000663399926 411649207 /nfs/dbraw/zinc/64/92/07/411649207.db2.gz JICPPSAJTVUKEM-UHFFFAOYSA-N 0 0 222.292 0.977 10 0 BCAERN CCOc1ccc(S(C)(=O)=O)cn1 ZINC000021304082 170557179 /nfs/dbraw/zinc/55/71/79/170557179.db2.gz GVMWYRKSNIIRON-UHFFFAOYSA-N 0 0 201.247 0.884 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1nnc(-c2ccon2)s1 ZINC000378669108 411690806 /nfs/dbraw/zinc/69/08/06/411690806.db2.gz IPFQIVOITIDPBZ-CAHLUQPWSA-N 0 0 238.272 0.986 10 0 BCAERN Cc1ccc(N[C@@H]2CCOC[C@@H]2O)nn1 ZINC000624688416 411693727 /nfs/dbraw/zinc/69/37/27/411693727.db2.gz ZNHNGPSGDXWKLP-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN O[C@@H]1CCC[C@@H]1CNc1nnc(C2CC2)o1 ZINC000381503977 411694555 /nfs/dbraw/zinc/69/45/55/411694555.db2.gz RGLSCDQCUXSNCU-RKDXNWHRSA-N 0 0 223.276 1.520 10 0 BCAERN c1cc(N[C@@H]2CCC[C@@H]3C[C@@H]32)nn2nnnc12 ZINC000645383037 411701337 /nfs/dbraw/zinc/70/13/37/411701337.db2.gz VGVXSZLOYYQIQP-HRDYMLBCSA-N 0 0 230.275 1.120 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H](O)[C@@H]1C ZINC000306660255 170614174 /nfs/dbraw/zinc/61/41/74/170614174.db2.gz MOHROBWXIXHVFQ-YUMQZZPRSA-N 0 0 207.295 0.181 10 0 BCAERN O=C1NCC[C@H]1Nc1ncnc2sccc21 ZINC000664132276 411864431 /nfs/dbraw/zinc/86/44/31/411864431.db2.gz CXSILHLYTSTIQI-SSDOTTSWSA-N 0 0 234.284 0.992 10 0 BCAERN O=C1NCC[C@H]1Nc1ncnc2[nH]ccc21 ZINC000664132417 411864750 /nfs/dbraw/zinc/86/47/50/411864750.db2.gz HEJUYLHPJMJNOP-SSDOTTSWSA-N 0 0 217.232 0.258 10 0 BCAERN OC[C@H]1COCCN1CCOCC1CCC1 ZINC000661561064 411802566 /nfs/dbraw/zinc/80/25/66/411802566.db2.gz KHRMAGXTLBBTOK-LBPRGKRZSA-N 0 0 229.320 0.496 10 0 BCAERN OC[C@H]1COCCN1CCOC1CCC1 ZINC000661561338 411802878 /nfs/dbraw/zinc/80/28/78/411802878.db2.gz HYRPMWPURQQYJR-JTQLQIEISA-N 0 0 215.293 0.249 10 0 BCAERN Cc1nnc(CN2CCOC[C@@H]2CO)s1 ZINC000661563204 411803670 /nfs/dbraw/zinc/80/36/70/411803670.db2.gz WJINOFPNJRTDSE-QMMMGPOBSA-N 0 0 229.305 0.040 10 0 BCAERN CCc1cc(N[C@@H]2CCNC2=O)nc(C)n1 ZINC000664132346 411865269 /nfs/dbraw/zinc/86/52/69/411865269.db2.gz FKXPRWMYEUSIIP-SECBINFHSA-N 0 0 220.276 0.648 10 0 BCAERN CC[C@@H](C)N(CCOC)C(=O)c1nc(N)n[nH]1 ZINC000055169495 170731068 /nfs/dbraw/zinc/73/10/68/170731068.db2.gz NDLJWTMDWAGVFV-SSDOTTSWSA-N 0 0 241.295 0.274 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ccnc(N)c1 ZINC000616657846 411854813 /nfs/dbraw/zinc/85/48/13/411854813.db2.gz RFSFEDZTNMHZFJ-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN CC(=O)N1CCC[C@@H](n2ccc(N)n2)C1 ZINC000616620852 411854883 /nfs/dbraw/zinc/85/48/83/411854883.db2.gz UHLXROIUJGGWPJ-SECBINFHSA-N 0 0 208.265 0.649 10 0 BCAERN CC(=O)N1CC[C@H](c2ccnc(N)c2)C1 ZINC000616612129 411855114 /nfs/dbraw/zinc/85/51/14/411855114.db2.gz MKTNGYGHPVODKY-JTQLQIEISA-N 0 0 205.261 1.000 10 0 BCAERN CC(=O)N1CCC(c2c[nH]nc2N)CC1 ZINC000616619198 411855210 /nfs/dbraw/zinc/85/52/10/411855210.db2.gz AWVMQXHENLEWPH-UHFFFAOYSA-N 0 0 208.265 0.718 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cc(N)n[nH]2)CC1 ZINC000616666294 411855735 /nfs/dbraw/zinc/85/57/35/411855735.db2.gz MZQBLUCCJZZYNM-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CCN1CCOCC[C@H]1c1c[nH]nc1N ZINC000616659334 411856638 /nfs/dbraw/zinc/85/66/38/411856638.db2.gz QWJSQSGARNNNMX-VIFPVBQESA-N 0 0 210.281 0.775 10 0 BCAERN CCN1CCCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616645173 411858810 /nfs/dbraw/zinc/85/88/10/411858810.db2.gz HKRCIYNIQFHIGD-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN CC[C@@H](C)Nc1ncc(N)cc1C(N)=O ZINC000042138404 170760624 /nfs/dbraw/zinc/76/06/24/170760624.db2.gz LVJLHIUKSWBKKN-ZCFIWIBFSA-N 0 0 208.265 0.973 10 0 BCAERN CN(Cc1cn(C)nn1)C[C@H]1CCC[C@H](O)C1 ZINC000661743277 411861894 /nfs/dbraw/zinc/86/18/94/411861894.db2.gz FMTQXDSVBGHFMG-JQWIXIFHSA-N 0 0 238.335 0.798 10 0 BCAERN CCOC(=O)c1cccc2nc(N)nn21 ZINC000575442110 411863468 /nfs/dbraw/zinc/86/34/68/411863468.db2.gz IKWQNCDBOIWSBB-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CC(C)(C)[C@@H](O)CSc1nc(N)n[nH]1 ZINC000336695602 411863741 /nfs/dbraw/zinc/86/37/41/411863741.db2.gz SUZKWQSENWOOBC-YFKPBYRVSA-N 0 0 216.310 0.886 10 0 BCAERN CC1(S(=O)(=O)n2ccc(N)n2)CC1 ZINC000575514606 411890043 /nfs/dbraw/zinc/89/00/43/411890043.db2.gz LHCYAENDAJSRAH-UHFFFAOYSA-N 0 0 201.251 0.196 10 0 BCAERN CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccccn1 ZINC000664269235 411905589 /nfs/dbraw/zinc/90/55/89/411905589.db2.gz YHFXIAGRZBSMPM-RKDXNWHRSA-N 0 0 242.300 0.306 10 0 BCAERN Nc1cccnc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000132358341 411910816 /nfs/dbraw/zinc/91/08/16/411910816.db2.gz LDUWIZKROPUEGL-BDAKNGLRSA-N 0 0 235.287 0.697 10 0 BCAERN C[C@@H]1COC[C@H]1N1C(=S)N=NC1N ZINC000575488464 411912267 /nfs/dbraw/zinc/91/22/67/411912267.db2.gz SGDNIROBFXNVFP-RFZPGFLSSA-N 0 0 200.267 0.356 10 0 BCAERN COC[C@@H](OC)C(=O)N[C@@H](C)C(C)C ZINC000665847872 487620930 /nfs/dbraw/zinc/62/09/30/487620930.db2.gz DQQJBDHZRSHBGH-DTWKUNHWSA-N 0 0 203.282 0.809 10 0 BCAERN CC[C@@H](CCO)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356321327 170817370 /nfs/dbraw/zinc/81/73/70/170817370.db2.gz UDYGRWKULHLPLZ-CMPLNLGQSA-N 0 0 245.319 0.317 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCc1nnc(N)o1 ZINC000336645544 411927703 /nfs/dbraw/zinc/92/77/03/411927703.db2.gz AUSVEFKKFJLIOV-BQBZGAKWSA-N 0 0 224.264 0.704 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccc(N)nc1 ZINC000616633199 411870971 /nfs/dbraw/zinc/87/09/71/411870971.db2.gz KFHNYXMKTDFIDQ-SECBINFHSA-N 0 0 241.316 0.760 10 0 BCAERN NC1N=NC(=S)N1Cc1ccsn1 ZINC000575471233 411970805 /nfs/dbraw/zinc/97/08/05/411970805.db2.gz ADHPPUSDLXMUNF-UHFFFAOYSA-N 0 0 213.291 0.654 10 0 BCAERN NC(=O)N1CCCC[C@H](n2ccc(N)n2)C1 ZINC000616627516 411971715 /nfs/dbraw/zinc/97/17/15/411971715.db2.gz JEWFJVIVUUSMAD-QMMMGPOBSA-N 0 0 223.280 0.571 10 0 BCAERN NC(=O)Cc1cnc(-c2ccccc2)nc1N ZINC000584622820 411973425 /nfs/dbraw/zinc/97/34/25/411973425.db2.gz LXDXODWRSDVKSR-UHFFFAOYSA-N 0 0 228.255 0.754 10 0 BCAERN NC(=O)N1CCC[C@H](c2ccnc(N)c2)C1 ZINC000616621609 411977236 /nfs/dbraw/zinc/97/72/36/411977236.db2.gz UJULBFJVZYWPIW-VIFPVBQESA-N 0 0 220.276 0.922 10 0 BCAERN OCC1CC(Nc2nnnn2-c2ccccc2)C1 ZINC000664644122 412005159 /nfs/dbraw/zinc/00/51/59/412005159.db2.gz CNGXCHBTVMHWNX-UHFFFAOYSA-N 0 0 245.286 0.267 10 0 BCAERN C[C@@H](O)CC[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000133947186 412013950 /nfs/dbraw/zinc/01/39/50/412013950.db2.gz JPMCCIBYZFGDKP-SCZZXKLOSA-N 0 0 201.266 0.696 10 0 BCAERN Nc1cc([C@@H]2C[NH2+]CCN2C(=O)[O-])ccn1 ZINC000616635538 411947148 /nfs/dbraw/zinc/94/71/48/411947148.db2.gz HCIXVZKYVQXRLQ-QMMMGPOBSA-N 0 0 222.248 0.288 10 0 BCAERN Nc1ncc(C[C@@H]2COCCO2)s1 ZINC000575471130 411962553 /nfs/dbraw/zinc/96/25/53/411962553.db2.gz LQYSBNRJFXAJFG-ZCFIWIBFSA-N 0 0 200.263 0.683 10 0 BCAERN CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](N(C)C)C1 ZINC000220124720 412057725 /nfs/dbraw/zinc/05/77/25/412057725.db2.gz JQNJHXZHURBKMS-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN CC[C@@H]1CN(Cc2nnc(C)n2CC)C[C@H]1O ZINC000341034454 171090334 /nfs/dbraw/zinc/09/03/34/171090334.db2.gz MDCVLRYWFCRRIG-GHMZBOCLSA-N 0 0 238.335 0.809 10 0 BCAERN CC[C@@H]1CO[C@H](C)CN1C(=O)[C@H]1CNC(=O)C1 ZINC000110344305 171112648 /nfs/dbraw/zinc/11/26/48/171112648.db2.gz NQQDEMRXPKZCDZ-OPRDCNLKSA-N 0 0 240.303 0.148 10 0 BCAERN CC[C@@H]1C[C@@H](C)CN1C(=O)[C@H]1CNC(=O)C1 ZINC000362707849 171117811 /nfs/dbraw/zinc/11/78/11/171117811.db2.gz RBWOCQDDQFLIIJ-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN CC[C@@H]1C[C@@H](C)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000362707847 171118492 /nfs/dbraw/zinc/11/84/92/171118492.db2.gz RBWOCQDDQFLIIJ-KXUCPTDWSA-N 0 0 224.304 0.770 10 0 BCAERN CC[C@@H]1Nc2ccncc2S(=O)(=O)N1 ZINC000013555596 171151186 /nfs/dbraw/zinc/15/11/86/171151186.db2.gz WHKQNZOJJYEVAX-MRVPVSSYSA-N 0 0 213.262 0.522 10 0 BCAERN CC[C@@H]1[C@@H](CO)CCN1C(=O)N1CCOCC1 ZINC000335899361 171158376 /nfs/dbraw/zinc/15/83/76/171158376.db2.gz IKLKYZZRMIWPLT-GHMZBOCLSA-N 0 0 242.319 0.531 10 0 BCAERN CC[C@@](C)(O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356333741 171181347 /nfs/dbraw/zinc/18/13/47/171181347.db2.gz RJKBIPAXSLTDFY-GHMZBOCLSA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@@]1(C(=O)[O-])CCN(C(=O)C[NH2+]C2CC2)C1 ZINC000062917374 171197799 /nfs/dbraw/zinc/19/77/99/171197799.db2.gz DLCZYORCZDEQBB-GFCCVEGCSA-N 0 0 240.303 0.452 10 0 BCAERN CC[C@@]1(C)NC(=O)N(Cc2ccc(N)nc2)C1=O ZINC000050829116 171208710 /nfs/dbraw/zinc/20/87/10/171208710.db2.gz IZGOVQILOXKWEL-GFCCVEGCSA-N 0 0 248.286 0.884 10 0 BCAERN CC[C@@]1(C)NC(=O)N(CCCC(N)=S)C1=O ZINC000019442444 171209063 /nfs/dbraw/zinc/20/90/63/171209063.db2.gz TZRSKXZYLUOZED-SNVBAGLBSA-N 0 0 243.332 0.773 10 0 BCAERN CC[C@@]1(c2ccc(N)cc2)CC(=O)NC1=O ZINC000005140148 171216372 /nfs/dbraw/zinc/21/63/72/171216372.db2.gz QPJZAHJMZUCFMF-LBPRGKRZSA-N 0 0 218.256 0.963 10 0 in-vivo BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCCN(C(C)=O)CC1 ZINC000049934219 171236299 /nfs/dbraw/zinc/23/62/99/171236299.db2.gz BRJVLGBUHWKVFJ-SNVBAGLBSA-N 0 0 228.292 0.404 10 0 BCAERN CC[C@H](C(=O)[O-])[N@H+](C)[C@@H]1CCCN(C)C1 ZINC000053245908 171236319 /nfs/dbraw/zinc/23/63/19/171236319.db2.gz BZEMXOJROUOESA-NXEZZACHSA-N 0 0 214.309 0.876 10 0 BCAERN CC[C@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C(=O)[O-] ZINC000091365420 171239405 /nfs/dbraw/zinc/23/94/05/171239405.db2.gz XCCRKALFCAEKLZ-BQBZGAKWSA-N 0 0 217.265 0.766 10 0 BCAERN CC[C@H](C(=O)OC)N1CCn2ccnc2C1 ZINC000357058480 171241703 /nfs/dbraw/zinc/24/17/03/171241703.db2.gz WTTGYSKGACWPQP-SECBINFHSA-N 0 0 223.276 0.650 10 0 BCAERN CC[C@H](C)C(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000308871986 171250277 /nfs/dbraw/zinc/25/02/77/171250277.db2.gz ZJFTYRNSMCEPCJ-GUBZILKMSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337779087 171253243 /nfs/dbraw/zinc/25/32/43/171253243.db2.gz LBDMULUXSCZCEX-XHNCKOQMSA-N 0 0 212.293 0.816 10 0 BCAERN CC[C@H](C)N(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000105281520 171303170 /nfs/dbraw/zinc/30/31/70/171303170.db2.gz AZUBYMREIDLBHC-QWRGUYRKSA-N 0 0 243.351 0.757 10 0 BCAERN CC[C@H](C)N(CCO)Cc1nnnn1C(C)C ZINC000336678116 171315867 /nfs/dbraw/zinc/31/58/67/171315867.db2.gz AHPQAEXQALILHN-JTQLQIEISA-N 0 0 241.339 0.847 10 0 BCAERN CC[C@H](C)NC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000012175861 171330090 /nfs/dbraw/zinc/33/00/90/171330090.db2.gz ONSZMORFQQIWCM-WPRPVWTQSA-N 0 0 248.348 0.661 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040177234 171332316 /nfs/dbraw/zinc/33/23/16/171332316.db2.gz FAANLPWHOLMELY-DJLDLDEBSA-N 0 0 228.292 0.195 10 0 BCAERN CC[C@H](C)[C@@H](C)NC(=O)C1=NNC(=O)CC1 ZINC000042414939 171362271 /nfs/dbraw/zinc/36/22/71/171362271.db2.gz QZJJCRNEERMDIF-JGVFFNPUSA-N 0 0 225.292 0.803 10 0 BCAERN CC[C@H](C)[C@@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000020554930 171372789 /nfs/dbraw/zinc/37/27/89/171372789.db2.gz JSWJUUZVBFJKOH-NTSWFWBYSA-N 0 0 222.252 0.901 10 0 BCAERN CN(C)S(=O)(=O)N=c1[nH]ccs1 ZINC000005718173 412187466 /nfs/dbraw/zinc/18/74/66/412187466.db2.gz CNEPTGBPOXUGJX-UHFFFAOYSA-N 0 0 207.280 0.361 10 0 BCAERN CC[C@H](NC(=O)C1CCC([NH3+])CC1)C(=O)[O-] ZINC000040482329 171495395 /nfs/dbraw/zinc/49/53/95/171495395.db2.gz JGQQZBOWJOWUMQ-HACHORDNSA-N 0 0 228.292 0.483 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)C(C)(C)n1cc(N)cn1 ZINC000662501759 412196519 /nfs/dbraw/zinc/19/65/19/412196519.db2.gz DMBDGPUVPDCTJO-CBAPKCEASA-N 0 0 222.292 0.725 10 0 BCAERN COC[C@@H]([NH3+])C(=O)N[C@@]1(C)CC1(C)C ZINC000662708398 412272933 /nfs/dbraw/zinc/27/29/33/412272933.db2.gz WFQAXSIKEUCYST-XCBNKYQSSA-N 0 0 200.282 0.265 10 0 BCAERN CNc1ccc(C(=O)N2C[C@H](C)C[C@@H](O)C2)cn1 ZINC000401646104 412308000 /nfs/dbraw/zinc/30/80/00/412308000.db2.gz MUIVBJUGXJSXAY-MWLCHTKSSA-N 0 0 249.314 0.966 10 0 BCAERN CNc1ccc(C(=O)N2C[C@@H](C)C[C@H](O)C2)cn1 ZINC000401646108 412308106 /nfs/dbraw/zinc/30/81/06/412308106.db2.gz MUIVBJUGXJSXAY-ONGXEEELSA-N 0 0 249.314 0.966 10 0 BCAERN C[NH2+][C@H](C)C(=O)N1CCC[C@@H](OC)CC1 ZINC000662834391 412315416 /nfs/dbraw/zinc/31/54/16/412315416.db2.gz GKJHRCSTUZKGNM-NXEZZACHSA-N 0 0 214.309 0.622 10 0 BCAERN CNc1nc(C)cc(C(=O)N2C[C@@H]3CCC[C@@H]32)n1 ZINC000554514726 412315680 /nfs/dbraw/zinc/31/56/80/412315680.db2.gz OZUYKVVOBBCKBD-ONGXEEELSA-N 0 0 246.314 1.451 10 0 BCAERN CC[C@H]1COCCN1C(=O)[C@H](C)COC ZINC000115309258 171670007 /nfs/dbraw/zinc/67/00/07/171670007.db2.gz PCLHFKPHAHQGQN-ZJUUUORDSA-N 0 0 215.293 0.906 10 0 BCAERN CC(C)c1nccnc1NCC(=O)N(C)C ZINC000413028916 412324081 /nfs/dbraw/zinc/32/40/81/412324081.db2.gz QUQZQEDUXQLOMJ-UHFFFAOYSA-N 0 0 222.292 1.100 10 0 BCAERN CC(C)c1nccc(N[C@@H]2CC[S@](=O)C2)n1 ZINC000390504830 412324367 /nfs/dbraw/zinc/32/43/67/412324367.db2.gz WMQLRPWAAIOHMY-JDNHERCYSA-N 0 0 239.344 1.533 10 0 BCAERN CC(C)c1nccc(N[C@H]2CC[S@@](=O)C2)n1 ZINC000390504833 412324518 /nfs/dbraw/zinc/32/45/18/412324518.db2.gz WMQLRPWAAIOHMY-FVMDXXJSSA-N 0 0 239.344 1.533 10 0 BCAERN CC(C)c1nccnc1N[C@H](C)CC(N)=O ZINC000413169599 412324553 /nfs/dbraw/zinc/32/45/53/412324553.db2.gz YEGHKFSGBHCLLU-MRVPVSSYSA-N 0 0 222.292 1.276 10 0 BCAERN CC[C@H](C)CCNC(=O)[C@H]1COCCN1 ZINC000662855595 412326033 /nfs/dbraw/zinc/32/60/33/412326033.db2.gz JOJSVDICBDOANF-VHSXEESVSA-N 0 0 214.309 0.527 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2COCCN2)C[C@H](C)O1 ZINC000662889043 412335888 /nfs/dbraw/zinc/33/58/88/412335888.db2.gz QSQQFBDQUWCAJL-OUAUKWLOSA-N 0 0 242.319 0.001 10 0 BCAERN CN1C[C@H](CNC(=O)c2ccccc2N)CC1=O ZINC000662886319 412336359 /nfs/dbraw/zinc/33/63/59/412336359.db2.gz DIBIBEBYCKLNLV-VIFPVBQESA-N 0 0 247.298 0.477 10 0 BCAERN CC[C@]1(C)C(=O)NC(=S)N1C(C)=O ZINC000142523928 171711609 /nfs/dbraw/zinc/71/16/09/171711609.db2.gz ZHPXBLHVAYKOLP-MRVPVSSYSA-N 0 0 200.263 0.418 10 0 BCAERN CCc1c(O)c(=O)ccn1COCCO ZINC000038974655 171743754 /nfs/dbraw/zinc/74/37/54/171743754.db2.gz CWIFOTYPMXTVNK-UHFFFAOYSA-N 0 0 213.233 0.083 10 0 BCAERN CCc1c(OC2CC2)cncc1S(N)(=O)=O ZINC000095722393 171745128 /nfs/dbraw/zinc/74/51/28/171745128.db2.gz NHJVPCBPNSUBJU-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1cc(C[C@@H]2CC[C@@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083129517 171759303 /nfs/dbraw/zinc/75/93/03/171759303.db2.gz OXLRNSVVJWKJAD-ONGXEEELSA-N 0 0 237.303 0.730 10 0 BCAERN CCc1cc(N)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000034976218 171760719 /nfs/dbraw/zinc/76/07/19/171760719.db2.gz ZGCPMGSWGSMRIG-MRVPVSSYSA-N 0 0 229.305 0.387 10 0 BCAERN CCc1cc(N)nc(CS(C)(=O)=O)n1 ZINC000052789405 171761645 /nfs/dbraw/zinc/76/16/45/171761645.db2.gz MJAOUIAOVBWXBN-UHFFFAOYSA-N 0 0 215.278 0.166 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)C(C)C)CC2 ZINC000114863082 172015243 /nfs/dbraw/zinc/01/52/43/172015243.db2.gz OFIOHLQOFBYUDX-SECBINFHSA-N 0 0 236.319 0.928 10 0 BCAERN CCn1c(=O)[nH]c(=O)c2cc([C@H](C)O)c(C)nc21 ZINC000072416705 172132442 /nfs/dbraw/zinc/13/24/42/172132442.db2.gz KNXASCVISMKZEV-ZETCQYMHSA-N 0 0 249.270 0.466 10 0 BCAERN CCn1c(C)nnc1CN1C[C@@H](F)C[C@H]1CO ZINC000372510357 172139041 /nfs/dbraw/zinc/13/90/41/172139041.db2.gz BBIBCLSITALRER-UWVGGRQHSA-N 0 0 242.298 0.511 10 0 BCAERN CCn1cc(CNC(=O)c2c(N)cnn2C)cn1 ZINC000002537257 172168975 /nfs/dbraw/zinc/16/89/75/172168975.db2.gz XVYQMXUDWIEIOM-UHFFFAOYSA-N 0 0 248.290 0.149 10 0 BCAERN CCn1cc(N)cc1C(=O)N[C@H](C)CO ZINC000036863060 172178712 /nfs/dbraw/zinc/17/87/12/172178712.db2.gz YOBNXMBLYOBFQE-SSDOTTSWSA-N 0 0 211.265 0.201 10 0 BCAERN CCn1cc(NC(=O)Cn2cc(N)cn2)cn1 ZINC000035779620 172179084 /nfs/dbraw/zinc/17/90/84/172179084.db2.gz GHCSZBYFOZTDBI-UHFFFAOYSA-N 0 0 234.263 0.320 10 0 BCAERN CCn1ncc(Cl)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000015936570 172255356 /nfs/dbraw/zinc/25/53/56/172255356.db2.gz PPHQVVPGMPMAPL-ZCFIWIBFSA-N 0 0 217.656 0.511 10 0 BCAERN CCn1cc([C@@H](N)c2cnccn2)cn1 ZINC000043469336 172193716 /nfs/dbraw/zinc/19/37/16/172193716.db2.gz JZRRUYOABUAQBX-SNVBAGLBSA-N 0 0 203.249 0.741 10 0 BCAERN CCn1cc([C@@H]2CN(CCCO)CCO2)cn1 ZINC000190778642 172196205 /nfs/dbraw/zinc/19/62/05/172196205.db2.gz BRGCEOLSLOZURB-LBPRGKRZSA-N 0 0 239.319 0.659 10 0 BCAERN CCn1cc([C@H]2CN(CCO)CCO2)cn1 ZINC000190781970 172198940 /nfs/dbraw/zinc/19/89/40/172198940.db2.gz UEPKRXACCKVDAT-LLVKDONJSA-N 0 0 225.292 0.269 10 0 BCAERN CCn1ccc(NC(=O)c2nn(CC)cc2N)n1 ZINC000002537380 172200722 /nfs/dbraw/zinc/20/07/22/172200722.db2.gz LTOLJAOJRLHESR-UHFFFAOYSA-N 0 0 248.290 0.954 10 0 BCAERN CCn1ccc(NC(=O)c2nn(C)cc2N)n1 ZINC000002537293 172200769 /nfs/dbraw/zinc/20/07/69/172200769.db2.gz OPKZHYZAKJCOLX-UHFFFAOYSA-N 0 0 234.263 0.471 10 0 BCAERN CCn1ccnc(NCCCC(=O)OC)c1=O ZINC000296639855 172211358 /nfs/dbraw/zinc/21/13/58/172211358.db2.gz WLGLHUMARQVZSH-UHFFFAOYSA-N 0 0 239.275 0.628 10 0 BCAERN CCn1ccnc1CN[C@@H]1CCCNC1=O ZINC000051924339 172223868 /nfs/dbraw/zinc/22/38/68/172223868.db2.gz ATOHNQLNUPPTLT-SECBINFHSA-N 0 0 222.292 0.271 10 0 BCAERN CCn1ccnc1Cn1cnccc1=O ZINC000125311628 172226702 /nfs/dbraw/zinc/22/67/02/172226702.db2.gz RCOCJGPRNZUHJO-UHFFFAOYSA-N 0 0 204.233 0.508 10 0 BCAERN CCn1ccnc1[C@H](C)S(=O)(=O)NC ZINC000095091267 172229798 /nfs/dbraw/zinc/22/97/98/172229798.db2.gz FOVLQNFPMWNBLB-ZETCQYMHSA-N 0 0 217.294 0.513 10 0 BCAERN CCn1nnc(S(=O)(=O)C(C)C)c1N ZINC000062297884 172287557 /nfs/dbraw/zinc/28/75/57/172287557.db2.gz VYTSQZTUJKDVGD-UHFFFAOYSA-N 0 0 218.282 0.062 10 0 BCAERN CN(C(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000004504311 172297985 /nfs/dbraw/zinc/29/79/85/172297985.db2.gz WPPZMLSEOMPXGD-MRVPVSSYSA-N 0 0 217.290 0.042 10 0 BCAERN CN(C)C(=O)CCNc1ccc(C(N)=O)cc1 ZINC000037897822 172361262 /nfs/dbraw/zinc/36/12/62/172361262.db2.gz HPKRHKIFPZEKGL-UHFFFAOYSA-N 0 0 235.287 0.676 10 0 BCAERN CN(C)C(=O)CN(C)c1ccccc1N ZINC000037270837 172363902 /nfs/dbraw/zinc/36/39/02/172363902.db2.gz GTURRTCOORNJIC-UHFFFAOYSA-N 0 0 207.277 0.793 10 0 BCAERN CN(C)C(=O)COc1ccc(C(N)=S)cc1 ZINC000019473009 172373142 /nfs/dbraw/zinc/37/31/42/172373142.db2.gz RHNAROYSKLQSNB-UHFFFAOYSA-N 0 0 238.312 0.788 10 0 BCAERN CN(C)C(=O)CSc1ccc(N)nc1 ZINC000037192629 172373675 /nfs/dbraw/zinc/37/36/75/172373675.db2.gz LEVIIIWNBVSWGM-UHFFFAOYSA-N 0 0 211.290 0.844 10 0 BCAERN CN(C)C(=O)NC[C@H]1CCC[C@@H](O)C1 ZINC000122803354 172379834 /nfs/dbraw/zinc/37/98/34/172379834.db2.gz YJHIBZPVFWPDFZ-DTWKUNHWSA-N 0 0 200.282 0.809 10 0 BCAERN CN(C)C(=O)NCc1cccc(CO)c1 ZINC000082432453 172381325 /nfs/dbraw/zinc/38/13/25/172381325.db2.gz NUADOJWQJLVZFB-UHFFFAOYSA-N 0 0 208.261 0.950 10 0 BCAERN CN(C)C(=O)[C@@H]1CC(=O)OC12CCCC2 ZINC000016844420 172383586 /nfs/dbraw/zinc/38/35/86/172383586.db2.gz VSVFLPHMMNOFFC-QMMMGPOBSA-N 0 0 211.261 0.951 10 0 BCAERN CN(C)C(=O)S[C@H]1C=CS(=O)(=O)C1 ZINC000040166203 172383743 /nfs/dbraw/zinc/38/37/43/172383743.db2.gz LCTPWWBWOUYEOC-LURJTMIESA-N 0 0 221.303 0.712 10 0 BCAERN CN(C)C(=O)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000077335044 172384406 /nfs/dbraw/zinc/38/44/06/172384406.db2.gz WCQOWLFLWKSYBG-JTQLQIEISA-N 0 0 223.228 0.537 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1cn[nH]c1 ZINC000036164144 172386487 /nfs/dbraw/zinc/38/64/87/172386487.db2.gz YQDJODAKUWIACQ-SECBINFHSA-N 0 0 236.275 0.103 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)C1CC1 ZINC000042008734 172386741 /nfs/dbraw/zinc/38/67/41/172386741.db2.gz XWPXIZVFLFONOC-SECBINFHSA-N 0 0 210.277 0.476 10 0 BCAERN CN(C)C(=O)c1ccc(C(N)=O)cc1O ZINC000095711510 172390062 /nfs/dbraw/zinc/39/00/62/172390062.db2.gz QVZZOSNMAXFYAL-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1nc2c(cccc2N)[nH]1 ZINC000089195114 172393407 /nfs/dbraw/zinc/39/34/07/172393407.db2.gz SGFGFMXZDXLUQC-UHFFFAOYSA-N 0 0 204.233 0.847 10 0 BCAERN CN(C)C(=S)S[C@@H]1C=CS(=O)(=O)C1 ZINC000034477627 172394082 /nfs/dbraw/zinc/39/40/82/172394082.db2.gz CGBWLLIMDXRKRF-ZCFIWIBFSA-N 0 0 237.371 0.877 10 0 BCAERN C[NH+](C)CC1CCN(C(=O)NCC(=O)[O-])CC1 ZINC000044412358 172425765 /nfs/dbraw/zinc/42/57/65/172425765.db2.gz OJYMLVCWFIHDKL-UHFFFAOYSA-N 0 0 243.307 0.054 10 0 BCAERN C[NH+](C)CCCNC(=O)N(CC(=O)[O-])C1CC1 ZINC000042275397 172437311 /nfs/dbraw/zinc/43/73/11/172437311.db2.gz KQJSYAFEOBPCMS-UHFFFAOYSA-N 0 0 243.307 0.197 10 0 BCAERN CN(C)CC[NH2+][C@@H](C(=O)[O-])c1ccc(O)cc1 ZINC000037964537 172465664 /nfs/dbraw/zinc/46/56/64/172465664.db2.gz VUSQPEMCVDHTFF-LLVKDONJSA-N 0 0 238.287 0.669 10 0 BCAERN CN(C)S(=O)(=O)c1cc(N)c(F)cc1F ZINC000020550998 172516954 /nfs/dbraw/zinc/51/69/54/172516954.db2.gz ISISDVZLZIGIPU-UHFFFAOYSA-N 0 0 236.243 0.797 10 0 BCAERN CN(CC(N)=O)c1ccc(N)c2ncccc12 ZINC000035340800 172637531 /nfs/dbraw/zinc/63/75/31/172637531.db2.gz TZLIFGCEKFJKJL-UHFFFAOYSA-N 0 0 230.271 0.739 10 0 BCAERN CN(CC(N)=S)C(=O)Cc1ccccc1 ZINC000041240831 172638999 /nfs/dbraw/zinc/63/89/99/172638999.db2.gz HBVGLEPMCYGMOE-UHFFFAOYSA-N 0 0 222.313 0.974 10 0 BCAERN CN(CC1CC1)C(=O)C1=NNC(=O)CC1 ZINC000037841723 172645974 /nfs/dbraw/zinc/64/59/74/172645974.db2.gz OCRCXCDAWTVZKW-UHFFFAOYSA-N 0 0 209.249 0.121 10 0 BCAERN CN(CC1CCCC1)C(=O)[C@H]1CNC(=O)C1 ZINC000110397527 172659011 /nfs/dbraw/zinc/65/90/11/172659011.db2.gz VUVDBORJMDTSNB-SNVBAGLBSA-N 0 0 224.304 0.771 10 0 BCAERN CN(CCO)CC(=O)Nc1cc(N)ccc1F ZINC000037899065 172755174 /nfs/dbraw/zinc/75/51/74/172755174.db2.gz VTNRCCNTKBVVNO-UHFFFAOYSA-N 0 0 241.266 0.271 10 0 BCAERN CN(CCO)S(=O)(=O)c1ccc(F)cc1N ZINC000037383111 172759296 /nfs/dbraw/zinc/75/92/96/172759296.db2.gz HGLMKIHZIYAURK-UHFFFAOYSA-N 0 0 248.279 0.021 10 0 BCAERN CN(CCO)c1c(N)ccc(F)c1F ZINC000053164599 172761091 /nfs/dbraw/zinc/76/10/91/172761091.db2.gz GDMNUEJZKNKIAR-UHFFFAOYSA-N 0 0 202.204 0.976 10 0 BCAERN CCn1c(C)nnc1CN[C@@H](C)COC ZINC000309036897 487625433 /nfs/dbraw/zinc/62/54/33/487625433.db2.gz IQKSIWKNONECAD-QMMMGPOBSA-N 0 0 212.297 0.731 10 0 BCAERN CN(c1ccccc1N)[C@H]1CCS(=O)(=O)C1 ZINC000036869527 172951837 /nfs/dbraw/zinc/95/18/37/172951837.db2.gz ISUDWCCLUCSJLN-VIFPVBQESA-N 0 0 240.328 0.892 10 0 BCAERN CN(c1ncccc1N)[C@@H]1CCS(=O)(=O)C1 ZINC000037412369 172954577 /nfs/dbraw/zinc/95/45/77/172954577.db2.gz GDDMYFWXYGAQSC-MRVPVSSYSA-N 0 0 241.316 0.287 10 0 BCAERN CN1C(=O)C[C@H](C(N)=O)[C@@H]1c1ccc(F)cc1 ZINC000122645928 172965813 /nfs/dbraw/zinc/96/58/13/172965813.db2.gz DYEAQJOZDZDJRJ-ONGXEEELSA-N 0 0 236.246 0.830 10 0 BCAERN C[N@@H+]1CCCN(C(=O)CCC(=O)[O-])CC1 ZINC000020217561 173012318 /nfs/dbraw/zinc/01/23/18/173012318.db2.gz AKVRVGCXAKDVFW-UHFFFAOYSA-N 0 0 214.265 0.015 10 0 BCAERN C[N@@H+]1CCC[C@@H](NC(=O)c2csc(N)n2)C1 ZINC000055188443 173021615 /nfs/dbraw/zinc/02/16/15/173021615.db2.gz BDXXXQORSCQOJR-SSDOTTSWSA-N 0 0 240.332 0.549 10 0 BCAERN C[N@@H+]1CCC[C@H](NC(=O)c2cc(N)c[nH]2)C1 ZINC000040671568 173046070 /nfs/dbraw/zinc/04/60/70/173046070.db2.gz ACUIPWVLHVPCMY-VIFPVBQESA-N 0 0 222.292 0.421 10 0 BCAERN CN1CCN(C)C(=O)c2ccc(N)cc21 ZINC000090225735 173076771 /nfs/dbraw/zinc/07/67/71/173076771.db2.gz OXOROYNDTMBINO-UHFFFAOYSA-N 0 0 205.261 0.791 10 0 BCAERN CN1CC[NH2+][C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000076187744 173098874 /nfs/dbraw/zinc/09/88/74/173098874.db2.gz CHUBKLQAWPTEEK-NSHDSACASA-N 0 0 220.272 0.961 10 0 BCAERN CN(CC1CC1)C(=O)NC[C@H]1CN(C)CCO1 ZINC000104798457 173102292 /nfs/dbraw/zinc/10/22/92/173102292.db2.gz IZSGJNMZABPDJN-NSHDSACASA-N 0 0 241.335 0.368 10 0 BCAERN CN(C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000114959374 173107465 /nfs/dbraw/zinc/10/74/65/173107465.db2.gz MFPHNNPRBNYAGX-SNVBAGLBSA-N 0 0 227.308 0.121 10 0 BCAERN C[N@@H+]1CC[C@@H](CN2C[C@H](C(=O)[O-])CCC2=O)C1 ZINC000051603427 173113869 /nfs/dbraw/zinc/11/38/69/173113869.db2.gz PHHCMGUFQKDNNG-NXEZZACHSA-N 0 0 240.303 0.261 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)N[C@@H]1CC[N@H+](C)C1 ZINC000042549668 173121208 /nfs/dbraw/zinc/12/12/08/173121208.db2.gz VCAWUFNKENTYHO-SECBINFHSA-N 0 0 243.307 0.197 10 0 BCAERN C[N@@H+]1CC[C@@H](NC(=O)C2(C(=O)[O-])CCC2)C1 ZINC000050291825 173122647 /nfs/dbraw/zinc/12/26/47/173122647.db2.gz ZTFRZOXLSJYXLE-MRVPVSSYSA-N 0 0 226.276 0.062 10 0 BCAERN CN1CC[C@@](C(=O)[O-])([NH+]2CCCCC2)C1 ZINC000061992044 173134992 /nfs/dbraw/zinc/13/49/92/173134992.db2.gz XWPGNSVVHZDXDO-LLVKDONJSA-N 0 0 212.293 0.631 10 0 BCAERN C[N@@H+]1CC[C@H](Oc2ncccc2C(=O)[O-])C1 ZINC000034134470 173156435 /nfs/dbraw/zinc/15/64/35/173156435.db2.gz VINGYAOGKWXHLG-QMMMGPOBSA-N 0 0 222.244 0.863 10 0 BCAERN CN1CCc2cc(C[C@@H]([NH3+])C(=O)[O-])ccc21 ZINC000061893023 173169764 /nfs/dbraw/zinc/16/97/64/173169764.db2.gz WIYGIQMULOKXGE-SNVBAGLBSA-N 0 0 220.272 0.633 10 0 BCAERN CN1CCn2cnc(=O)c(Br)c21 ZINC000082348189 173176300 /nfs/dbraw/zinc/17/63/00/173176300.db2.gz FBGDVIMJFSQEQU-UHFFFAOYSA-N 0 0 230.065 0.456 10 0 BCAERN CNC(=O)C1CCN(CC(=O)OC(C)C)CC1 ZINC000049956618 173224201 /nfs/dbraw/zinc/22/42/01/173224201.db2.gz DFEVFTRBCKDXKT-UHFFFAOYSA-N 0 0 242.319 0.396 10 0 BCAERN CNC(=O)CCCC[C@H]1C[C@@H](O)[C@@H](O)C1 ZINC000102828347 173235280 /nfs/dbraw/zinc/23/52/80/173235280.db2.gz ZXYIPBUQGBKWFM-ILWJIGKKSA-N 0 0 215.293 0.425 10 0 BCAERN CNC(=O)CCCN(C)C(=O)N[C@H]1C[C@@H]1C ZINC000120012750 173238216 /nfs/dbraw/zinc/23/82/16/173238216.db2.gz NYUJNVOGPJHXKZ-IUCAKERBSA-N 0 0 227.308 0.562 10 0 BCAERN CNC(=O)CCN1c2ccc(C)cc2C(=O)C1=O ZINC000051760345 173252786 /nfs/dbraw/zinc/25/27/86/173252786.db2.gz DUASHLXCCKGTMQ-UHFFFAOYSA-N 0 0 246.266 0.660 10 0 BCAERN CNC(=O)CCNc1cc(C)c(C)nn1 ZINC000302619571 173260285 /nfs/dbraw/zinc/26/02/85/173260285.db2.gz DICKFRRJSKFEAJ-UHFFFAOYSA-N 0 0 208.265 0.641 10 0 BCAERN CNC(=O)CCOC(=O)c1ccc(N)cc1C ZINC000051762453 173261760 /nfs/dbraw/zinc/26/17/60/173261760.db2.gz DBVQSPSEYSFCDM-UHFFFAOYSA-N 0 0 236.271 0.870 10 0 BCAERN CNC(=O)CCOC(=O)c1cc(N)ccc1C ZINC000051762367 173261798 /nfs/dbraw/zinc/26/17/98/173261798.db2.gz TVMYRCDFOCERBR-UHFFFAOYSA-N 0 0 236.271 0.870 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc(N)c(C)c1 ZINC000037269962 173266110 /nfs/dbraw/zinc/26/61/10/173266110.db2.gz XYXHJPSYQZBOHX-UHFFFAOYSA-N 0 0 235.287 0.395 10 0 BCAERN CNC(=O)CN(C)c1cccc(N)c1C ZINC000062724641 173272573 /nfs/dbraw/zinc/27/25/73/173272573.db2.gz GJYDYXLOQFLYCO-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CN(C)c1c(F)cc(N)cc1F ZINC000038040083 173272578 /nfs/dbraw/zinc/27/25/78/173272578.db2.gz WFRWOALETAAAFW-UHFFFAOYSA-N 0 0 229.230 0.729 10 0 BCAERN CNC(=O)CNC(=O)c1cccc(C)c1N ZINC000037224565 173276438 /nfs/dbraw/zinc/27/64/38/173276438.db2.gz ZKMADJBRFAOGLC-UHFFFAOYSA-N 0 0 221.260 0.053 10 0 BCAERN CNC(=O)CNC1=NC(C)(C)CS1 ZINC000035295341 173277170 /nfs/dbraw/zinc/27/71/70/173277170.db2.gz PPPKRQLPBSVBMP-UHFFFAOYSA-N 0 0 201.295 0.203 10 0 BCAERN CNC(=O)C[NH2+][C@]1(CO)CCC[C@@H](C)C1 ZINC000053126512 173278397 /nfs/dbraw/zinc/27/83/97/173278397.db2.gz FZSOJTQNADZCBF-MWLCHTKSSA-N 0 0 214.309 0.263 10 0 BCAERN CNC(=O)CN[C@H](C)c1nc2ccccc2n1C ZINC000037224766 173278468 /nfs/dbraw/zinc/27/84/68/173278468.db2.gz MFZJGUNMJONSEJ-SECBINFHSA-N 0 0 246.314 0.970 10 0 BCAERN CNC(=O)C[NH2+][C@]1(CO)CCC[C@H](C)C1 ZINC000053126513 173278649 /nfs/dbraw/zinc/27/86/49/173278649.db2.gz FZSOJTQNADZCBF-GXSJLCMTSA-N 0 0 214.309 0.263 10 0 BCAERN CNC(=O)CNc1ccc(C(N)=S)cc1F ZINC000036887375 173278779 /nfs/dbraw/zinc/27/87/79/173278779.db2.gz IKSIDEHUHVXPKE-UHFFFAOYSA-N 0 0 241.291 0.618 10 0 BCAERN CNC(=O)CNc1ccc(N)c(OC(C)C)n1 ZINC000037224876 173278982 /nfs/dbraw/zinc/27/89/82/173278982.db2.gz QAJLZXQVGTWOJK-UHFFFAOYSA-N 0 0 238.291 0.609 10 0 BCAERN CNC(=O)COc1ccc(CC(N)=S)cc1 ZINC000019507425 173279383 /nfs/dbraw/zinc/27/93/83/173279383.db2.gz BCYGROABCADACT-UHFFFAOYSA-N 0 0 238.312 0.640 10 0 BCAERN CNC(=O)COc1ccccc1C(N)=S ZINC000019513106 173279660 /nfs/dbraw/zinc/27/96/60/173279660.db2.gz JQNMNNYOGSFVBX-UHFFFAOYSA-N 0 0 224.285 0.446 10 0 BCAERN CNC(=O)N1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000171914906 173285595 /nfs/dbraw/zinc/28/55/95/173285595.db2.gz KUXGBYOHBBCJBJ-SNVBAGLBSA-N 0 0 238.291 0.232 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)Oc1ccccc1 ZINC000070236203 173288973 /nfs/dbraw/zinc/28/89/73/173288973.db2.gz IMBDVGSCCIDKGI-QMMMGPOBSA-N 0 0 222.244 0.910 10 0 BCAERN CNC(=O)[C@@H](C)NC1=N[C@@H](C)CS1 ZINC000042572498 173295180 /nfs/dbraw/zinc/29/51/80/173295180.db2.gz NJLUWEMYSMXWTK-NTSWFWBYSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@@H](C)NCC(=O)Nc1ccccc1C ZINC000042569933 173295402 /nfs/dbraw/zinc/29/54/02/173295402.db2.gz OCHMLHJOGYPQAW-SNVBAGLBSA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@@H](C)N[C@H](C)C(=O)Nc1ccccc1 ZINC000042570092 173295695 /nfs/dbraw/zinc/29/56/95/173295695.db2.gz CEZSZHVMZNFQDW-NXEZZACHSA-N 0 0 249.314 0.738 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(C)cc2ncnn21 ZINC000042571598 173295829 /nfs/dbraw/zinc/29/58/29/173295829.db2.gz LDYYJLMVHRPOSL-MRVPVSSYSA-N 0 0 233.275 0.584 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nsnc1Cl ZINC000042576160 173295936 /nfs/dbraw/zinc/29/59/36/173295936.db2.gz AGJAGWUYGUBKID-GSVOUGTGSA-N 0 0 220.685 0.738 10 0 BCAERN CNC(=O)[C@@H](C)Oc1c(CO)cccc1OC ZINC000035413084 173296084 /nfs/dbraw/zinc/29/60/84/173296084.db2.gz DYRTXAARUBJOGD-MRVPVSSYSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@@H](C)Oc1cc(F)ccc1N ZINC000020389349 173296187 /nfs/dbraw/zinc/29/61/87/173296187.db2.gz IWXSHFCBQNBNJU-ZCFIWIBFSA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@@H]1CCCN1c1ccccc1N ZINC000044412404 173298689 /nfs/dbraw/zinc/29/86/89/173298689.db2.gz GXWRQRPGQJSSSV-NSHDSACASA-N 0 0 219.288 0.984 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)Cc1ccccc1N ZINC000042559824 173301685 /nfs/dbraw/zinc/30/16/85/173301685.db2.gz CDKAWXKCSALVAN-QMMMGPOBSA-N 0 0 235.287 0.062 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)Nc1cccc(N)c1 ZINC000042574325 173302253 /nfs/dbraw/zinc/30/22/53/173302253.db2.gz FTFQIOYUDIYZCA-ZETCQYMHSA-N 0 0 236.275 0.525 10 0 BCAERN CNC(=O)[C@H](C)NC1=N[C@@H](C)CS1 ZINC000042572493 173302323 /nfs/dbraw/zinc/30/23/23/173302323.db2.gz NJLUWEMYSMXWTK-WDSKDSINSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@H](C)NCc1cc(C(=O)OC)co1 ZINC000130746859 173302544 /nfs/dbraw/zinc/30/25/44/173302544.db2.gz CWBWCBUTNSFZCN-ZETCQYMHSA-N 0 0 240.259 0.290 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(N)cc(F)c1 ZINC000042561381 173304004 /nfs/dbraw/zinc/30/40/04/173304004.db2.gz KFRKZEZEPRFUPB-LURJTMIESA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccccc1C(N)=S ZINC000042573408 173304072 /nfs/dbraw/zinc/30/40/72/173304072.db2.gz HENPXOBJCPUWDW-ZETCQYMHSA-N 0 0 237.328 0.867 10 0 BCAERN CNC(=O)[C@H](C)Nc1ncnc(Cl)c1N ZINC000062363336 173304221 /nfs/dbraw/zinc/30/42/21/173304221.db2.gz DCWHKNDABAKZCC-BYPYZUCNSA-N 0 0 229.671 0.259 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)c1cc(N)c(C)s1 ZINC000041048137 173304270 /nfs/dbraw/zinc/30/42/70/173304270.db2.gz GMVODDGTDAPWSR-YFKPBYRVSA-N 0 0 242.300 0.930 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)Cc1cccc(N)c1 ZINC000052923907 173304398 /nfs/dbraw/zinc/30/43/98/173304398.db2.gz JIYPEUUSKFVRQB-QMMMGPOBSA-N 0 0 236.271 0.489 10 0 BCAERN CNC(=O)[C@H](C)Oc1cc(CO)ccc1OC ZINC000020422964 173304488 /nfs/dbraw/zinc/30/44/88/173304488.db2.gz FWBLOVJOEOYUBR-QMMMGPOBSA-N 0 0 239.271 0.701 10 0 BCAERN CNC(=O)[C@H]1C(NC)=CN=C[C@@H]1OC1CC1 ZINC000095730706 173305513 /nfs/dbraw/zinc/30/55/13/173305513.db2.gz DFDNKMADYFZPCU-UWVGGRQHSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@H](O)c1ccc(F)c(F)c1 ZINC000077296938 173305532 /nfs/dbraw/zinc/30/55/32/173305532.db2.gz HKQAQMPFWWEUHN-MRVPVSSYSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccc(N)cn1 ZINC000042393262 173307567 /nfs/dbraw/zinc/30/75/67/173307567.db2.gz XHQKUSOAYDOCSN-SECBINFHSA-N 0 0 220.276 0.379 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccc(N)c(OC)c1 ZINC000104230831 173307866 /nfs/dbraw/zinc/30/78/66/173307866.db2.gz JXPBBUVPNXKTMD-LLVKDONJSA-N 0 0 249.314 0.992 10 0 BCAERN CNC(=O)c1cc(OC)ncc1OC1CC1 ZINC000095723508 173309965 /nfs/dbraw/zinc/30/99/65/173309965.db2.gz VKTCSBZRDFSIFL-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cc(S(N)(=O)=O)c(C)s1 ZINC000006680006 173309989 /nfs/dbraw/zinc/30/99/89/173309989.db2.gz YIIKFZJUVRZFIZ-UHFFFAOYSA-N 0 0 234.302 0.064 10 0 BCAERN CNC(=O)c1cc(NCc2cn[nH]c2)ccn1 ZINC000038006509 173309999 /nfs/dbraw/zinc/30/99/99/173309999.db2.gz SJSJNVMNYGBZHQ-UHFFFAOYSA-N 0 0 231.259 0.776 10 0 BCAERN CNC(=O)c1cccc(NC(=O)CC(C)=O)c1 ZINC000019410578 173311722 /nfs/dbraw/zinc/31/17/22/173311722.db2.gz FPLRIYFAWXIFFG-UHFFFAOYSA-N 0 0 234.255 0.964 10 0 BCAERN CNC(=O)c1nc(N)ccc1OC1CC1 ZINC000095723181 173313986 /nfs/dbraw/zinc/31/39/86/173313986.db2.gz UAVIEXPJNZXYFH-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=S)C[C@@H](C)n1ncccc1=O ZINC000028109839 173315802 /nfs/dbraw/zinc/31/58/02/173315802.db2.gz FFEJXJLRXWNVPY-SSDOTTSWSA-N 0 0 211.290 0.741 10 0 BCAERN CNC(=S)Nc1ncnc2[nH]cnc21 ZINC000169316763 173316813 /nfs/dbraw/zinc/31/68/13/173316813.db2.gz PWMHFKCGTFOODG-UHFFFAOYSA-N 0 0 208.250 0.269 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000061318773 173318004 /nfs/dbraw/zinc/31/80/04/173318004.db2.gz IZRMDSOFNILJFG-MRVPVSSYSA-N 0 0 228.292 0.450 10 0 BCAERN CNCC1=NS(=O)(=O)c2ccccc2N1 ZINC000039095973 173338515 /nfs/dbraw/zinc/33/85/15/173338515.db2.gz MIYWZRKAJSDVTK-UHFFFAOYSA-N 0 0 225.273 0.419 10 0 BCAERN C[NH2+]Cc1cccc(NC(=O)C(=O)[O-])c1 ZINC000042431297 173389739 /nfs/dbraw/zinc/38/97/39/173389739.db2.gz IJNFMBQRWZJQNB-UHFFFAOYSA-N 0 0 208.217 0.429 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1ccccn1 ZINC000095075986 173408028 /nfs/dbraw/zinc/40/80/28/173408028.db2.gz FRLPYRMCLWZZDT-ZETCQYMHSA-N 0 0 200.263 0.692 10 0 BCAERN COC(C)(C)CC(=O)NCC1CC(O)C1 ZINC000230940984 487626630 /nfs/dbraw/zinc/62/66/30/487626630.db2.gz NTJZWFAACWVDOT-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN C[NH2+][C@H](Cc1cc(OC)ccc1OC)C(=O)[O-] ZINC000077384572 173453341 /nfs/dbraw/zinc/45/33/41/173453341.db2.gz HKFJEJRAZZVWGU-SNVBAGLBSA-N 0 0 239.271 0.919 10 0 BCAERN CNc1cc(OC2CC2)cnc1S(N)(=O)=O ZINC000095727050 173475048 /nfs/dbraw/zinc/47/50/48/173475048.db2.gz FURVRQVQSQHGFK-UHFFFAOYSA-N 0 0 243.288 0.312 10 0 BCAERN CNc1ccc(C(=O)Nc2cn[nH]c2)nn1 ZINC000050752623 173478293 /nfs/dbraw/zinc/47/82/93/173478293.db2.gz DWQJVRKOACJKAW-UHFFFAOYSA-N 0 0 218.220 0.494 10 0 BCAERN CNc1ccc(OCCC(=O)NC(N)=O)cc1 ZINC000038056964 173479778 /nfs/dbraw/zinc/47/97/78/173479778.db2.gz UOHOJYGZUROUEQ-UHFFFAOYSA-N 0 0 237.259 0.692 10 0 BCAERN CNc1ccnc(C(=O)N2CC[C@H](O)C2)c1 ZINC000061713886 173484010 /nfs/dbraw/zinc/48/40/10/173484010.db2.gz BPRUKMPEGGIISM-VIFPVBQESA-N 0 0 221.260 0.330 10 0 BCAERN CNc1snnc1CN1CCOCC1 ZINC000050792203 173490818 /nfs/dbraw/zinc/49/08/18/173490818.db2.gz ZHTNWRBPUUREGA-UHFFFAOYSA-N 0 0 214.294 0.412 10 0 BCAERN COC(=O)C(O)=CC(=O)c1cncnc1C ZINC000107108996 173498745 /nfs/dbraw/zinc/49/87/45/173498745.db2.gz RADTYOGZWGQGFG-UHFFFAOYSA-N 0 0 222.200 0.100 10 0 BCAERN COC(=O)C(C(=O)OC)=C1C(=O)OCC1(C)C ZINC000005640250 173500081 /nfs/dbraw/zinc/50/00/81/173500081.db2.gz CMLQUGKBPMCJQU-UHFFFAOYSA-N 0 0 242.227 0.212 10 0 BCAERN COC(=O)C1=CO[C@H](O)[C@@H]2[C@@H]1CC[C@]2(C)O ZINC000257485973 173517646 /nfs/dbraw/zinc/51/76/46/173517646.db2.gz MQIAEBGVYNLDCT-PFSJRZQVSA-N 0 0 228.244 0.169 10 0 BCAERN COC(=O)CN(C)C(=O)c1cccc(N)c1C ZINC000019966150 173576907 /nfs/dbraw/zinc/57/69/07/173576907.db2.gz WXXWTFMGJKKCPK-UHFFFAOYSA-N 0 0 236.271 0.822 10 0 BCAERN COC(=O)CN(C)c1cc(C(N)=S)ccn1 ZINC000019967205 173580758 /nfs/dbraw/zinc/58/07/58/173580758.db2.gz QFKJWDBLLJYDIA-UHFFFAOYSA-N 0 0 239.300 0.325 10 0 BCAERN COC(=O)CN(CC(=O)OC)c1ccccc1 ZINC000033834766 173581578 /nfs/dbraw/zinc/58/15/78/173581578.db2.gz RMEAGPNQGRGWLG-UHFFFAOYSA-N 0 0 237.255 0.839 10 0 BCAERN COC(=O)CN[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000020086403 173605856 /nfs/dbraw/zinc/60/58/56/173605856.db2.gz UVVRGXGHLSWHKE-ZETCQYMHSA-N 0 0 249.270 0.680 10 0 BCAERN COC(=O)CNCc1ccc(C(N)=O)cc1F ZINC000020037867 173606215 /nfs/dbraw/zinc/60/62/15/173606215.db2.gz ISLNXEBCEPBQJR-UHFFFAOYSA-N 0 0 240.234 0.187 10 0 BCAERN COC(=O)N[C@@H]1c2ccccc2CNC1=O ZINC000039251256 173662531 /nfs/dbraw/zinc/66/25/31/173662531.db2.gz PVPNCRWOTQKALN-SECBINFHSA-N 0 0 220.228 0.714 10 0 BCAERN COC(=O)[C@@H]1CCC[C@@H](C(=O)OC)N1C ZINC000014657974 173725292 /nfs/dbraw/zinc/72/52/92/173725292.db2.gz HXARLLLRNATPNR-YUMQZZPRSA-N 0 0 215.249 0.185 10 0 BCAERN COC(=O)C1=C(C)Nn2c(C)nnc2S1 ZINC000009280706 173752639 /nfs/dbraw/zinc/75/26/39/173752639.db2.gz NRAOGRFADFJBEW-ZCFIWIBFSA-N 0 0 226.261 0.458 10 0 BCAERN COC(=O)[C@H](C)NC1=NC[C@@H](C)S1 ZINC000049361068 173785835 /nfs/dbraw/zinc/78/58/35/173785835.db2.gz DECAGLRZAAURBH-RITPCOANSA-N 0 0 202.279 0.629 10 0 BCAERN COC(=O)[C@H](O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000300215262 173806590 /nfs/dbraw/zinc/80/65/90/173806590.db2.gz UUVSJCDIPNPAMP-IWSPIJDZSA-N 0 0 229.276 0.073 10 0 BCAERN COC(=O)c1c(N)cccc1N1C(=O)NC[C@@H]1C ZINC000061627230 173844282 /nfs/dbraw/zinc/84/42/82/173844282.db2.gz VPPGERAXHCEDGD-ZETCQYMHSA-N 0 0 249.270 0.974 10 0 BCAERN COC(=O)c1cc2cnccc2nc1N ZINC000031719796 173864730 /nfs/dbraw/zinc/86/47/30/173864730.db2.gz MVWPFJRMLUDJIZ-UHFFFAOYSA-N 0 0 203.201 0.999 10 0 BCAERN COC(=O)c1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000039117766 173880895 /nfs/dbraw/zinc/88/08/95/173880895.db2.gz DAXJBLVXVPYTPH-VIFPVBQESA-N 0 0 223.228 0.428 10 0 BCAERN COC(=O)c1ccsc1S(N)(=O)=O ZINC000002385401 173903928 /nfs/dbraw/zinc/90/39/28/173903928.db2.gz GHMGJRACJDYKDL-UHFFFAOYSA-N 0 0 221.259 0.182 10 0 BCAERN COC(=O)c1nc2ccc(N)cc2n1O ZINC000253579509 173916012 /nfs/dbraw/zinc/91/60/12/173916012.db2.gz ZSMKRWNQFAUKRX-UHFFFAOYSA-N 0 0 207.189 0.642 10 0 BCAERN COC(C)(C)CC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337799146 173932680 /nfs/dbraw/zinc/93/26/80/173932680.db2.gz XYVDMUAOWYFHED-IUCAKERBSA-N 0 0 242.319 0.585 10 0 BCAERN COC(Cc1ncnc2[nH]cnc21)OC ZINC000035070885 173964609 /nfs/dbraw/zinc/96/46/09/173964609.db2.gz YZILLAGCIVZLIH-UHFFFAOYSA-N 0 0 208.221 0.514 10 0 BCAERN COC1CC[NH+](C[C@H](C)C(=O)[O-])CC1 ZINC000035759735 174027752 /nfs/dbraw/zinc/02/77/52/174027752.db2.gz FVCAPGFCNBPMJF-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN COC1CCN(C(=O)c2n[nH]c(C)c2N)CC1 ZINC000050305603 174028299 /nfs/dbraw/zinc/02/82/99/174028299.db2.gz QPHPYXACDBHKFI-UHFFFAOYSA-N 0 0 238.291 0.551 10 0 BCAERN COC1CCN(c2c(CO)c(C)nn2C)CC1 ZINC000037266587 174032157 /nfs/dbraw/zinc/03/21/57/174032157.db2.gz FPLUTAKAFDJTEH-UHFFFAOYSA-N 0 0 239.319 0.836 10 0 BCAERN COCC(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000046495334 174044948 /nfs/dbraw/zinc/04/49/48/174044948.db2.gz WSACYHJASPMXCV-VHSXEESVSA-N 0 0 213.277 0.803 10 0 BCAERN COCC(=O)N1CCc2ccc(N)cc21 ZINC000019874736 174045329 /nfs/dbraw/zinc/04/53/29/174045329.db2.gz MAIMGEXLLWEKSE-UHFFFAOYSA-N 0 0 206.245 0.804 10 0 BCAERN COCC1=NNc2ncnc(Cl)c2N1 ZINC000001691764 174117102 /nfs/dbraw/zinc/11/71/02/174117102.db2.gz ITYRSGZBNHBOFB-UHFFFAOYSA-N 0 0 213.628 0.737 10 0 BCAERN COCCCNC(=O)NCCn1cc(C)cn1 ZINC000118051364 174241828 /nfs/dbraw/zinc/24/18/28/174241828.db2.gz FBPHKCHRJHEKDA-UHFFFAOYSA-N 0 0 240.307 0.527 10 0 BCAERN COCCCNS(=O)(=O)c1cccc(O)c1 ZINC000019733606 174248490 /nfs/dbraw/zinc/24/84/90/174248490.db2.gz YSLNZOUSTHCMLA-UHFFFAOYSA-N 0 0 245.300 0.707 10 0 BCAERN COCCN(C)Cc1ncccc1C(=O)OC ZINC000304154141 174280796 /nfs/dbraw/zinc/28/07/96/174280796.db2.gz DTZYWGXRGFSHDQ-UHFFFAOYSA-N 0 0 238.287 0.946 10 0 BCAERN COCCN(C)c1ccc(N)c2nonc21 ZINC000042459176 174283119 /nfs/dbraw/zinc/28/31/19/174283119.db2.gz YLVRRSDHKUTTGR-UHFFFAOYSA-N 0 0 222.248 0.888 10 0 BCAERN COCC[NH+]1CCC(CC(=O)[O-])CC1 ZINC000071508228 174303538 /nfs/dbraw/zinc/30/35/38/174303538.db2.gz FZUCRUDPTYLPCG-UHFFFAOYSA-N 0 0 201.266 0.820 10 0 BCAERN COCCN1CCN(C(=O)C2(C)CC2)C[C@H]1C ZINC000125451796 174308810 /nfs/dbraw/zinc/30/88/10/174308810.db2.gz CHNZUEOJOAQGSV-LLVKDONJSA-N 0 0 240.347 0.966 10 0 BCAERN COCCNC(=O)CCc1cccc(N)c1 ZINC000020186910 174320807 /nfs/dbraw/zinc/32/08/07/174320807.db2.gz SDEDAQLANGWCNU-UHFFFAOYSA-N 0 0 222.288 0.964 10 0 BCAERN COCCNC(=O)CSc1nccc(=O)[nH]1 ZINC000008012955 174321628 /nfs/dbraw/zinc/32/16/28/174321628.db2.gz XUWAHQIKFJIATC-UHFFFAOYSA-N 0 0 243.288 0.037 10 0 BCAERN COCCNC(=O)c1cc(F)ccc1N ZINC000036882801 174328292 /nfs/dbraw/zinc/32/82/92/174328292.db2.gz YVMOBRQDHTWUSU-UHFFFAOYSA-N 0 0 212.224 0.784 10 0 BCAERN COCCNC(=O)c1ccc2c[nH]nc2c1 ZINC000060393059 174329039 /nfs/dbraw/zinc/32/90/39/174329039.db2.gz FGDWNXSPUGWVHY-UHFFFAOYSA-N 0 0 219.244 0.939 10 0 BCAERN COCCNS(=O)(=O)c1ccc(CO)cc1 ZINC000049833640 174336584 /nfs/dbraw/zinc/33/65/84/174336584.db2.gz JJVIUOHVPUGWOQ-UHFFFAOYSA-N 0 0 245.300 0.104 10 0 BCAERN COCCN[C@@H]1CS(=O)(=O)c2ccccc21 ZINC000035687799 174339361 /nfs/dbraw/zinc/33/93/61/174339361.db2.gz IIFXHECHPRYDOS-SNVBAGLBSA-N 0 0 241.312 0.751 10 0 BCAERN COCCNc1nc(CC(C)=O)ns1 ZINC000002522970 174341565 /nfs/dbraw/zinc/34/15/65/174341565.db2.gz YXMQRSZGOAWVFM-UHFFFAOYSA-N 0 0 215.278 0.728 10 0 BCAERN COCCNc1nc(SC)ncc1CO ZINC000040448679 174341637 /nfs/dbraw/zinc/34/16/37/174341637.db2.gz UBYCWCRCDWNHHK-UHFFFAOYSA-N 0 0 229.305 0.749 10 0 BCAERN COCCOC(=O)C1=C(C)NC(=O)N[C@H]1C ZINC000038803975 174342297 /nfs/dbraw/zinc/34/22/97/174342297.db2.gz CBVKNSNYABFYSR-LURJTMIESA-N 0 0 228.248 0.151 10 0 BCAERN COCCOc1ccc(N)c2nonc21 ZINC000035675876 174369063 /nfs/dbraw/zinc/36/90/63/174369063.db2.gz QBRSDUGSSKTWLI-UHFFFAOYSA-N 0 0 209.205 0.830 10 0 BCAERN COCCOc1ncnc(Cl)c1N ZINC000062364930 174371278 /nfs/dbraw/zinc/37/12/78/174371278.db2.gz XRCQLQXICXENNN-UHFFFAOYSA-N 0 0 203.629 0.737 10 0 BCAERN COCCS(=O)(=O)c1ccncc1N ZINC000050472540 174374471 /nfs/dbraw/zinc/37/44/71/174374471.db2.gz YLSDEOFBKMGGRG-UHFFFAOYSA-N 0 0 216.262 0.084 10 0 BCAERN COCC[C@@H](C)NC(=O)[C@@H](C)COC ZINC000103391011 174381393 /nfs/dbraw/zinc/38/13/93/174381393.db2.gz NQZMZZUBXPENRK-DTWKUNHWSA-N 0 0 203.282 0.810 10 0 BCAERN COCC[S@](=O)c1ncccc1N ZINC000048758819 174422479 /nfs/dbraw/zinc/42/24/79/174422479.db2.gz NKRPEMLGUAWTSP-CYBMUJFWSA-N 0 0 200.263 0.418 10 0 BCAERN COCCn1nnnc1-c1cccc(N)c1 ZINC000042014135 174432484 /nfs/dbraw/zinc/43/24/84/174432484.db2.gz OQHUSKSDQUQJQH-UHFFFAOYSA-N 0 0 219.248 0.569 10 0 BCAERN COC[C@@H](CO)Nc1nc(C)nc(C)c1F ZINC000309641373 174477387 /nfs/dbraw/zinc/47/73/87/174477387.db2.gz KUGUQKXGLUULFZ-MRVPVSSYSA-N 0 0 229.255 0.652 10 0 BCAERN COC[C@@H](O)CN(C)c1ncc(C)cn1 ZINC000063049171 174492000 /nfs/dbraw/zinc/49/20/00/174492000.db2.gz IXCGDOPYBRUDFC-VIFPVBQESA-N 0 0 211.265 0.229 10 0 BCAERN COC[C@H](C)C(=O)N(C)CCn1cccn1 ZINC000110433954 174525165 /nfs/dbraw/zinc/52/51/65/174525165.db2.gz JBZFJBAHVDHKLY-JTQLQIEISA-N 0 0 225.292 0.624 10 0 BCAERN COC[C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000103355941 174527149 /nfs/dbraw/zinc/52/71/49/174527149.db2.gz BKERWLFLLBDFMS-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN COC[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000112942111 174602918 /nfs/dbraw/zinc/60/29/18/174602918.db2.gz LMYQQFUYGFZLLF-VHSXEESVSA-N 0 0 240.303 0.008 10 0 BCAERN COC[C@H]1CN(c2ncns2)C[C@@H](C)O1 ZINC000302549133 174614061 /nfs/dbraw/zinc/61/40/61/174614061.db2.gz JLLGBTZLKHUXOC-HTQZYQBOSA-N 0 0 229.305 0.778 10 0 BCAERN COCc1noc(-c2ccc(N)nc2)n1 ZINC000045894999 174647895 /nfs/dbraw/zinc/64/78/95/174647895.db2.gz IWPHRLOBTJBZRJ-UHFFFAOYSA-N 0 0 206.205 0.860 10 0 BCAERN CON(C)C(=O)[C@@H]1CNc2ccccc2O1 ZINC000040859560 174657982 /nfs/dbraw/zinc/65/79/82/174657982.db2.gz HWAPXELMLGLQQR-JTQLQIEISA-N 0 0 222.244 0.879 10 0 BCAERN CON(C)c1cc2c(cc1N)OCC(=O)N2 ZINC000036825549 174660473 /nfs/dbraw/zinc/66/04/73/174660473.db2.gz WTCNYHMMMKQQDY-UHFFFAOYSA-N 0 0 223.232 0.597 10 0 BCAERN CO[C@@H](C)CO[C@H](C)CO[C@@H](C)CO ZINC000031703624 174707568 /nfs/dbraw/zinc/70/75/68/174707568.db2.gz WAEVWDZKMBQDEJ-LPEHRKFASA-N 0 0 206.282 0.824 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCCCO2)C1 ZINC000345486880 174772911 /nfs/dbraw/zinc/77/29/11/174772911.db2.gz QRPDGNKMVFMPSO-HBNTYKKESA-N 0 0 243.303 0.164 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C[C@@H]2CCCO2)C1 ZINC000345484278 174775119 /nfs/dbraw/zinc/77/51/19/174775119.db2.gz HIXUUACPZSSRML-OUAUKWLOSA-N 0 0 243.303 0.164 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CO[C@H](C)C2)C1 ZINC000345520566 174776579 /nfs/dbraw/zinc/77/65/79/174776579.db2.gz LPPRDTWCGHVEGK-GWOFURMSSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000310470683 174776782 /nfs/dbraw/zinc/77/67/82/174776782.db2.gz BGKPSUTYRWKTNZ-JCIQBVFBSA-N 0 0 239.315 0.641 10 0 BCAERN CO[C@@]1(C(=O)N2CCC=C(C)C2)CCOC1 ZINC000280598081 174791654 /nfs/dbraw/zinc/79/16/54/174791654.db2.gz BZNRACAIXXYGAH-LBPRGKRZSA-N 0 0 225.288 0.971 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)CCCO)CCOC1 ZINC000353459927 174791825 /nfs/dbraw/zinc/79/18/25/174791825.db2.gz PDKXGRYACPTWCI-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@@H]2C)CCOC1 ZINC000336466011 174791938 /nfs/dbraw/zinc/79/19/38/174791938.db2.gz WUHAXHXLPMCYGU-ONGXEEELSA-N 0 0 213.277 0.803 10 0 BCAERN CO[C@@]1(O)CCOC[C@@H]1C(F)(F)F ZINC000039090756 174797063 /nfs/dbraw/zinc/79/70/63/174797063.db2.gz KBPNWXKJNOAPNB-WDSKDSINSA-N 0 0 200.156 0.920 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2cccnc2)C1 ZINC000345488304 174905325 /nfs/dbraw/zinc/90/53/25/174905325.db2.gz SKCNWXJWOJBJCL-MNOVXSKESA-N 0 0 236.271 0.303 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)C(C)C)CCOC1 ZINC000355486254 174912576 /nfs/dbraw/zinc/91/25/76/174912576.db2.gz QDZYJFDKGRYXOY-MWLCHTKSSA-N 0 0 215.293 0.953 10 0 BCAERN COc1c(C(=O)N[C@@H]2C[C@@H]2C)c(C)nn1C ZINC000112285660 174919571 /nfs/dbraw/zinc/91/95/71/174919571.db2.gz MCQFVPFHUJUBQP-POYBYMJQSA-N 0 0 223.276 0.875 10 0 BCAERN COc1c(O)cc([C@@H]([NH3+])C(=O)[O-])cc1O ZINC000038283894 174934940 /nfs/dbraw/zinc/93/49/40/174934940.db2.gz BSBIBZWVRWBOSX-SSDOTTSWSA-N 0 0 213.189 0.191 10 0 BCAERN COc1cc(N[C@@H]2CCC(=O)N[C@@H]2C)ncn1 ZINC000281665473 175004113 /nfs/dbraw/zinc/00/41/13/175004113.db2.gz PEFCCICSNUTIRD-HTQZYQBOSA-N 0 0 236.275 0.564 10 0 BCAERN COc1cc(OC)cc([C@@H]2NCCNC2=O)c1 ZINC000051924996 175010875 /nfs/dbraw/zinc/01/08/75/175010875.db2.gz JPHBBDFLKAWBBD-NSHDSACASA-N 0 0 236.271 0.464 10 0 BCAERN COc1cc([C@@]2(C)NC(=O)NC2=O)ccc1O ZINC000022172050 175015022 /nfs/dbraw/zinc/01/50/22/175015022.db2.gz SFJCJNSRJNXXJT-LLVKDONJSA-N 0 0 236.227 0.455 10 0 BCAERN COc1ccc(C(=O)NC(N)=O)c(N)c1 ZINC000082697301 175058855 /nfs/dbraw/zinc/05/88/55/175058855.db2.gz KZJMZRKVNWVRPF-UHFFFAOYSA-N 0 0 209.205 0.086 10 0 BCAERN COc1ccc(C(=O)NCCCO)c(N)c1 ZINC000082697431 175059227 /nfs/dbraw/zinc/05/92/27/175059227.db2.gz DLZMRMZXHFKKLO-UHFFFAOYSA-N 0 0 224.260 0.390 10 0 BCAERN COc1ccc(C(=O)NC[C@@H](C)O)c(N)c1 ZINC000082697411 175060339 /nfs/dbraw/zinc/06/03/39/175060339.db2.gz HVVVKASGPOOMJR-SSDOTTSWSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(C(=O)NN2CCN(C)CC2)cc1 ZINC000006126054 175061074 /nfs/dbraw/zinc/06/10/74/175061074.db2.gz WHOQDPJXKQGLDM-UHFFFAOYSA-N 0 0 249.314 0.587 10 0 BCAERN COc1ccc(C(=O)N[C@@H](C)CO)cc1N ZINC000035599201 175062494 /nfs/dbraw/zinc/06/24/94/175062494.db2.gz GZLIDDOZRJRVBX-ZETCQYMHSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(C)cc1[C@](C)(N)C(N)=O ZINC000037460059 175082738 /nfs/dbraw/zinc/08/27/38/175082738.db2.gz XMRCLLALPGDZCM-NSHDSACASA-N 0 0 208.261 0.663 10 0 BCAERN COc1ccc(CN2CC(O)C2)cc1OC ZINC000034224359 175098396 /nfs/dbraw/zinc/09/83/96/175098396.db2.gz SRHGHULCANREJT-UHFFFAOYSA-N 0 0 223.272 0.880 10 0 BCAERN COc1ccc(CO[C@@H]2NN(C)C=C2N)cc1 ZINC000100408634 175114060 /nfs/dbraw/zinc/11/40/60/175114060.db2.gz CETALCXQPBPEBU-LBPRGKRZSA-N 0 0 235.287 0.788 10 0 BCAERN COc1ccc(Cl)cc1[C@@H](O)C(N)=O ZINC000039134926 175121830 /nfs/dbraw/zinc/12/18/30/175121830.db2.gz GQRHDMBGHIVTRA-MRVPVSSYSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc(F)cc1[C@H]1NC(=O)NC1=O ZINC000028227969 175134239 /nfs/dbraw/zinc/13/42/39/175134239.db2.gz QCPHZQMFIQIUQC-MRVPVSSYSA-N 0 0 224.191 0.715 10 0 BCAERN COc1ccc(N)c(NC(=O)c2c[nH]c(=O)[nH]2)c1 ZINC000063209587 175137077 /nfs/dbraw/zinc/13/70/77/175137077.db2.gz OUGZASDNLGVWCA-UHFFFAOYSA-N 0 0 248.242 0.546 10 0 BCAERN COc1ccc(N)c(-c2nnnn2C)c1 ZINC000042014890 175137123 /nfs/dbraw/zinc/13/71/23/175137123.db2.gz NUMXVIMDMTXNPC-UHFFFAOYSA-N 0 0 205.221 0.468 10 0 BCAERN COc1ccc(N)c(C(=O)CCNC(C)=O)c1 ZINC000001651266 175137428 /nfs/dbraw/zinc/13/74/28/175137428.db2.gz RJQIZOKNUKRKTP-UHFFFAOYSA-N 0 0 236.271 0.986 10 0 in-vitro BCAERN COc1ccc(N)cc1O[C@@H]1CCOC1=O ZINC000019818009 175138524 /nfs/dbraw/zinc/13/85/24/175138524.db2.gz WHTMLCFSEGHNNM-SECBINFHSA-N 0 0 223.228 0.972 10 0 BCAERN COc1ccc(N2C(=O)[C@@H](O)[C@@H]2C)cc1 ZINC000215639283 175139534 /nfs/dbraw/zinc/13/95/34/175139534.db2.gz LHBVDQCWHBYIAJ-XVKPBYJWSA-N 0 0 207.229 0.791 10 0 BCAERN COc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000110342583 175146103 /nfs/dbraw/zinc/14/61/03/175146103.db2.gz MGCYEZDEKHMHPC-ZETCQYMHSA-N 0 0 235.243 0.165 10 0 BCAERN COc1ccc(NC(=O)c2c[nH]nc2N)cn1 ZINC000036939609 175148552 /nfs/dbraw/zinc/14/85/52/175148552.db2.gz IJLQQTJQQWCJKL-UHFFFAOYSA-N 0 0 233.231 0.648 10 0 BCAERN COc1ccc(NS(=O)(=O)N(C)C)c(N)c1 ZINC000020257544 175153289 /nfs/dbraw/zinc/15/32/89/175153289.db2.gz KUCTXOBVTNAXNC-UHFFFAOYSA-N 0 0 245.304 0.496 10 0 BCAERN COc1ccc(N[C@@H]2COC[C@H]2O)cc1 ZINC000037882537 175154578 /nfs/dbraw/zinc/15/45/78/175154578.db2.gz MQTIBINNRCLVAD-GHMZBOCLSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccc(OC)c([C@@](C)([NH3+])C(=O)[O-])c1 ZINC000019505490 175168014 /nfs/dbraw/zinc/16/80/14/175168014.db2.gz UZYPSCZGJZEHKJ-LLVKDONJSA-N 0 0 225.244 0.962 10 0 BCAERN COc1ccc(S(=O)(=O)NO)c(C)c1 ZINC000041229625 175174535 /nfs/dbraw/zinc/17/45/35/175174535.db2.gz ALIXXEILKYULIE-UHFFFAOYSA-N 0 0 217.246 0.671 10 0 BCAERN COc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])cc1F ZINC000077342991 175181260 /nfs/dbraw/zinc/18/12/60/175181260.db2.gz NHVNEVJTXFSOQS-RKDXNWHRSA-N 0 0 229.207 0.280 10 0 BCAERN COc1ccc([C@@H](O)Cn2ncccc2=O)cc1 ZINC000061404630 175181402 /nfs/dbraw/zinc/18/14/02/175181402.db2.gz UFTPQWULFZOPHN-LBPRGKRZSA-N 0 0 246.266 0.986 10 0 BCAERN COc1ccc([C@H]2NCCNC2=O)cc1 ZINC000084554314 175199417 /nfs/dbraw/zinc/19/94/17/175199417.db2.gz VTXPVECINSUFED-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN COc1cccc(NC(=O)[C@@H]([NH3+])CC(=O)[O-])c1 ZINC000082549116 175277159 /nfs/dbraw/zinc/27/71/59/175277159.db2.gz VQNPBXNJJDSXBI-VIFPVBQESA-N 0 0 238.243 0.436 10 0 BCAERN COc1cccc2c1[C@H]1CNC(=O)[C@H]1O2 ZINC000097758939 175305754 /nfs/dbraw/zinc/30/57/54/175305754.db2.gz OVJCLZCASDGMMZ-LDWIPMOCSA-N 0 0 205.213 0.670 10 0 BCAERN COc1cccc2oc(C(N)=O)cc(=O)c12 ZINC000003608740 175308197 /nfs/dbraw/zinc/30/81/97/175308197.db2.gz TYBAUWDPHYNKFQ-UHFFFAOYSA-N 0 0 219.196 0.901 10 0 BCAERN COc1ccccc1NS(N)(=O)=O ZINC000116761630 175338706 /nfs/dbraw/zinc/33/87/06/175338706.db2.gz BQCGLNIXLNTNMN-UHFFFAOYSA-N 0 0 202.235 0.311 10 0 BCAERN COc1ccccc1N[C@@H]1COC[C@H]1O ZINC000037874609 175338828 /nfs/dbraw/zinc/33/88/28/175338828.db2.gz LBXCXPXTFIGTIT-NXEZZACHSA-N 0 0 209.245 0.867 10 0 BCAERN COc1ccccc1N[C@H]1CC(=O)N(C)C1=O ZINC000102655002 175339081 /nfs/dbraw/zinc/33/90/81/175339081.db2.gz FDQRMQRJYHNZDQ-VIFPVBQESA-N 0 0 234.255 0.864 10 0 BCAERN COc1ccccc1OCC[NH2+]CC(=O)[O-] ZINC000057516928 175340511 /nfs/dbraw/zinc/34/05/11/175340511.db2.gz VSLJHJWHCURNBQ-UHFFFAOYSA-N 0 0 225.244 0.748 10 0 BCAERN COc1ccccc1[C@@H](N)CS(C)(=O)=O ZINC000052788796 175347936 /nfs/dbraw/zinc/34/79/36/175347936.db2.gz OMWRVOAYJDSUTO-VIFPVBQESA-N 0 0 229.301 0.740 10 0 BCAERN COc1ccccc1[C@@H]1CS(=O)(=O)CCN1 ZINC000070674911 175348883 /nfs/dbraw/zinc/34/88/83/175348883.db2.gz VIYHCSJMHOONSE-JTQLQIEISA-N 0 0 241.312 0.754 10 0 BCAERN COc1ccccc1[C@@]1(C)NCCNC1=O ZINC000051924567 175349777 /nfs/dbraw/zinc/34/97/77/175349777.db2.gz NODVYOXYZCERPV-GFCCVEGCSA-N 0 0 220.272 0.630 10 0 BCAERN COc1ccccc1[C@H]([NH3+])[C@@H](O)C(=O)[O-] ZINC000084477100 175352904 /nfs/dbraw/zinc/35/29/04/175352904.db2.gz GVANXUOIKFVRKN-DTWKUNHWSA-N 0 0 211.217 0.141 10 0 BCAERN COc1ccnc(N(C)CC2CC(O)C2)n1 ZINC000276017053 175361861 /nfs/dbraw/zinc/36/18/61/175361861.db2.gz JUDWOLWNVWEPLH-UHFFFAOYSA-N 0 0 223.276 0.692 10 0 BCAERN COc1ccncc1CSC[C@@H](O)CO ZINC000286657733 175373704 /nfs/dbraw/zinc/37/37/04/175373704.db2.gz XILWNVQNAHGVNT-VIFPVBQESA-N 0 0 229.301 0.677 10 0 BCAERN COc1cnn(CCO)c(=O)c1Br ZINC000035940515 175387906 /nfs/dbraw/zinc/38/79/06/175387906.db2.gz QZIYTKGQXAWWCE-UHFFFAOYSA-N 0 0 249.064 0.007 10 0 BCAERN COc1nc(N2CC[C@H](O)C2)ccc1N ZINC000061709371 175393329 /nfs/dbraw/zinc/39/33/29/175393329.db2.gz AJQLWUMAGBUDQG-ZETCQYMHSA-N 0 0 209.249 0.243 10 0 BCAERN COc1nc(N[C@@H]2C[C@@H]2C)nc(OC)n1 ZINC000061451995 175396164 /nfs/dbraw/zinc/39/61/64/175396164.db2.gz RRLGQPOGDVGZRN-NTSWFWBYSA-N 0 0 210.237 0.709 10 0 BCAERN COc1nc(OC)nc(-n2cccn2)n1 ZINC000104284875 175396876 /nfs/dbraw/zinc/39/68/76/175396876.db2.gz BGBFGULQTXTVKX-UHFFFAOYSA-N 0 0 207.193 0.075 10 0 BCAERN CS(=O)(=O)Nc1c(N)cccc1O ZINC000095722702 175432464 /nfs/dbraw/zinc/43/24/64/175432464.db2.gz XKBAMCDFVIRLMK-UHFFFAOYSA-N 0 0 202.235 0.346 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCCN(C)CC1 ZINC000035752109 175643400 /nfs/dbraw/zinc/64/34/00/175643400.db2.gz IAOMYDRQLYXXHU-VIFPVBQESA-N 0 0 200.282 0.487 10 0 BCAERN C[C@@H](NC(=O)Cn1cc(N)cn1)[C@H]1CCCO1 ZINC000035734259 175834721 /nfs/dbraw/zinc/83/47/21/175834721.db2.gz OZIZNJMLGSXYTF-PSASIEDQSA-N 0 0 238.291 0.149 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CSCN1)[C@H]1CCCO1 ZINC000237444593 175846244 /nfs/dbraw/zinc/84/62/44/175846244.db2.gz LFSXNULPPSOLGP-IWSPIJDZSA-N 0 0 230.333 0.333 10 0 BCAERN C[C@@H](NC(=O)c1cc[nH]c(=O)c1)[C@H]1CCCO1 ZINC000153040361 175848180 /nfs/dbraw/zinc/84/81/80/175848180.db2.gz OFDBOLJUSMVXIT-PSASIEDQSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@@H](NC(=O)c1nc(N)n[nH]1)c1cccs1 ZINC000055164871 175854314 /nfs/dbraw/zinc/85/43/14/175854314.db2.gz SOTWRENFHWVAOE-RXMQYKEDSA-N 0 0 237.288 0.939 10 0 BCAERN C[C@@H]([NH2+]C[C@@H]1CCCCN1C)C(=O)[O-] ZINC000044562851 175887428 /nfs/dbraw/zinc/88/74/28/175887428.db2.gz UCILSSJPRVNELW-BDAKNGLRSA-N 0 0 200.282 0.533 10 0 BCAERN C[C@@H](N[C@@H]1CC(=O)NC1=O)c1ccccc1F ZINC000103034010 175911770 /nfs/dbraw/zinc/91/17/70/175911770.db2.gz JACIBMOUDDLFKE-GMSGAONNSA-N 0 0 236.246 0.891 10 0 BCAERN C[C@@H](Nc1cc(F)cc(F)c1)C(=O)NC(N)=O ZINC000020362065 175929421 /nfs/dbraw/zinc/92/94/21/175929421.db2.gz PSCVNJRBZVCLGV-RXMQYKEDSA-N 0 0 243.213 0.960 10 0 BCAERN C[C@@H](O)CN(C)c1cc2nc[nH]c(=O)c2cc1N ZINC000051819812 175969397 /nfs/dbraw/zinc/96/93/97/175969397.db2.gz UQXZEMYIMJBBOI-SSDOTTSWSA-N 0 0 248.286 0.322 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@@H](O)c2ccc(N)cc2)C1=O ZINC000038051789 176048175 /nfs/dbraw/zinc/04/81/75/176048175.db2.gz AJBWRMLUYWXHOM-LDYMZIIASA-N 0 0 248.282 0.697 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@@H](O)C(C)(C)C)C1=O ZINC000105869116 176048378 /nfs/dbraw/zinc/04/83/78/176048378.db2.gz VMUDLQDZCGIJQD-HTQZYQBOSA-N 0 0 213.277 0.788 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@H](O)C(C)(C)C)C1=O ZINC000105869111 176048447 /nfs/dbraw/zinc/04/84/47/176048447.db2.gz VMUDLQDZCGIJQD-SFYZADRCSA-N 0 0 213.277 0.788 10 0 BCAERN C[C@@H]1CC(=O)N(Cc2nnsc2N)C1=O ZINC000084532816 176049009 /nfs/dbraw/zinc/04/90/09/176049009.db2.gz MUWVYJHWSJHYDV-SCSAIBSYSA-N 0 0 226.261 0.015 10 0 BCAERN C[C@@H]1CC(=O)N(c2ccc(N)nc2)C1=O ZINC000104855233 176049480 /nfs/dbraw/zinc/04/94/80/176049480.db2.gz CPMKNGGROCAGND-ZCFIWIBFSA-N 0 0 205.217 0.563 10 0 BCAERN C[C@@H]1CCCCN1C(=O)Cn1cc(N)cn1 ZINC000035320817 176066820 /nfs/dbraw/zinc/06/68/20/176066820.db2.gz KWQWDGVMGZYGID-SECBINFHSA-N 0 0 222.292 0.866 10 0 BCAERN C[C@@H]1CCCN(C(=O)Cn2cc(N)cn2)C1 ZINC000035320835 176093041 /nfs/dbraw/zinc/09/30/41/176093041.db2.gz IXKGQFXVFHUDQW-SECBINFHSA-N 0 0 222.292 0.724 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1ccc(N)nc1 ZINC000050631114 176110206 /nfs/dbraw/zinc/11/02/06/176110206.db2.gz RZIFCGCMAFDZHE-MRVPVSSYSA-N 0 0 241.316 0.837 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)C2=NNC(=O)CC2)C1 ZINC000035208081 176120804 /nfs/dbraw/zinc/12/08/04/176120804.db2.gz PMLILPRWISQNHE-RKDXNWHRSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N(C)CCOCCO ZINC000300938263 176125817 /nfs/dbraw/zinc/12/58/17/176125817.db2.gz CXMBYBYRPHUCTF-MNOVXSKESA-N 0 0 229.320 0.890 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N(C)CCOCCO ZINC000300938257 176146849 /nfs/dbraw/zinc/14/68/49/176146849.db2.gz CXMBYBYRPHUCTF-GHMZBOCLSA-N 0 0 229.320 0.890 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@H]1CCC(=O)NC1=O ZINC000300240389 176147626 /nfs/dbraw/zinc/14/76/26/176147626.db2.gz LSPUYTXGSMMGHP-HLTSFMKQSA-N 0 0 238.287 0.344 10 0 BCAERN C[C@@H]1CCC[C@](NC(=O)C[NH3+])(C(=O)[O-])C1 ZINC000041036594 176152370 /nfs/dbraw/zinc/15/23/70/176152370.db2.gz WEFHRCBCGQNINQ-GMSGAONNSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@@H]1CCN(C(=O)Cn2cc(N)cn2)C1 ZINC000040716648 176156680 /nfs/dbraw/zinc/15/66/80/176156680.db2.gz LXQWEQRMRLAYBL-MRVPVSSYSA-N 0 0 208.265 0.334 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2COCCN2)C[C@@H]1C ZINC000221673545 176161498 /nfs/dbraw/zinc/16/14/98/176161498.db2.gz QOISIZZJGWSCNW-OUAUKWLOSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2cccnc2N)C1 ZINC000050669656 176179108 /nfs/dbraw/zinc/17/91/08/176179108.db2.gz ONPCWVZLONEVLF-MRVPVSSYSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H](O)CC2)O1 ZINC000354987734 176194608 /nfs/dbraw/zinc/19/46/08/176194608.db2.gz RNGJVGSZWGYUBV-VWYCJHECSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@@H]2CCCO2)O1 ZINC000121686821 176195411 /nfs/dbraw/zinc/19/54/11/176195411.db2.gz UZURKXYOJCPDJF-UTLUCORTSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCCCCO)O1 ZINC000193053206 176195872 /nfs/dbraw/zinc/19/58/72/176195872.db2.gz CRXUCOSQNAQICA-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN C[C@@H]1CN(C(=O)C2=NNC(=O)CC2)C[C@H]1C ZINC000085629452 176242690 /nfs/dbraw/zinc/24/26/90/176242690.db2.gz SVHSJMRQRZFYCO-HTQZYQBOSA-N 0 0 223.276 0.367 10 0 BCAERN C[C@@H]1CN(C(=O)Cn2cc(N)cn2)[C@H](C)CO1 ZINC000035782292 176250058 /nfs/dbraw/zinc/25/00/58/176250058.db2.gz UJAWKXSAQCYLGX-RKDXNWHRSA-N 0 0 238.291 0.101 10 0 BCAERN C[C@@H]1CN(C(=O)c2c[nH]nc2N)CCCO1 ZINC000061938146 176259930 /nfs/dbraw/zinc/25/99/30/176259930.db2.gz IFSLTEXZDGWTLL-SSDOTTSWSA-N 0 0 224.264 0.243 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccnc(N)c2)CCO1 ZINC000050697924 176263641 /nfs/dbraw/zinc/26/36/41/176263641.db2.gz RRXXGQQSJXRCLU-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN CCc1nnc(CN[C@@H](C)COC)n1C ZINC000309064989 487633619 /nfs/dbraw/zinc/63/36/19/487633619.db2.gz YUJNWQRILHIAGH-QMMMGPOBSA-N 0 0 212.297 0.502 10 0 BCAERN C[C@@H]1CN(Cc2nnc(C3CC3)n2C)CCO1 ZINC000195046116 176313294 /nfs/dbraw/zinc/31/32/94/176313294.db2.gz VEYGOLNQQKPQMS-SECBINFHSA-N 0 0 236.319 0.913 10 0 BCAERN C[C@@H]1C[NH2+]C[C@H]1C(=O)N(C)CCCC(=O)[O-] ZINC000082559666 176330203 /nfs/dbraw/zinc/33/02/03/176330203.db2.gz WPYBYPCTHCJBRQ-RKDXNWHRSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@@H]1COCCN1Cc1csc(N)n1 ZINC000035776211 176337764 /nfs/dbraw/zinc/33/77/64/176337764.db2.gz GOGFOYQMIQUNDD-SSDOTTSWSA-N 0 0 213.306 0.946 10 0 BCAERN C[C@@H](NC1=N[C@H](C)CS1)C(=O)N(C)C ZINC000042572582 176348813 /nfs/dbraw/zinc/34/88/13/176348813.db2.gz RTHKYQGTYXHWPX-RNFRBKRXSA-N 0 0 215.322 0.544 10 0 BCAERN C[C@@H]1CSC(NC(C)(C)C(N)=O)=N1 ZINC000045108752 176348892 /nfs/dbraw/zinc/34/88/92/176348892.db2.gz ANCCQCOBMFCPOQ-RXMQYKEDSA-N 0 0 201.295 0.331 10 0 BCAERN C[C@@H]1CSC(NCC(=O)N(C)C)=N1 ZINC000035295344 176349058 /nfs/dbraw/zinc/34/90/58/176349058.db2.gz VFHOODJZWZSFQO-ZCFIWIBFSA-N 0 0 201.295 0.156 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055164336 176360665 /nfs/dbraw/zinc/36/06/65/176360665.db2.gz MSPDJCVNQPAIGJ-RNFRBKRXSA-N 0 0 223.280 0.505 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229619960 176399659 /nfs/dbraw/zinc/39/96/59/176399659.db2.gz FVCDZZZFGQUUKL-XCBNKYQSSA-N 0 0 205.261 0.731 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1ccccc1N ZINC000052271588 176404748 /nfs/dbraw/zinc/40/47/48/176404748.db2.gz REJHTTQHIOXTJV-APPZFPTMSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cc(N)cc(S(N)(=O)=O)c1 ZINC000052274477 176404935 /nfs/dbraw/zinc/40/49/35/176404935.db2.gz PNFBTXLQMNWHKR-LDWIPMOCSA-N 0 0 241.316 0.737 10 0 BCAERN C[C@@H]1C[C@H]1Nc1ncccc1S(N)(=O)=O ZINC000301281098 176447071 /nfs/dbraw/zinc/44/70/71/176447071.db2.gz QBAJZTLEBIQEEQ-RNFRBKRXSA-N 0 0 227.289 0.549 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@]1(C)CCCO1 ZINC000337793105 176455102 /nfs/dbraw/zinc/45/51/02/176455102.db2.gz URIBDSKAGRGZDC-AUTRQRHGSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H](C(=O)N[C@H]1CCO[C@H]1C)n1cncn1 ZINC000355852922 176471959 /nfs/dbraw/zinc/47/19/59/176471959.db2.gz CZJWCNLLXDSQBG-CIUDSAMLSA-N 0 0 224.264 0.133 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCO[C@H]1C)n1cncn1 ZINC000355852929 176479797 /nfs/dbraw/zinc/47/97/97/176479797.db2.gz CZJWCNLLXDSQBG-XHNCKOQMSA-N 0 0 224.264 0.133 10 0 BCAERN C[C@H](C(=O)NCc1ccco1)n1ccc(N)n1 ZINC000037418789 176574839 /nfs/dbraw/zinc/57/48/39/176574839.db2.gz JVACAJXHQKJTLD-MRVPVSSYSA-N 0 0 234.259 0.936 10 0 BCAERN C[C@H](CCCO)[NH+]1CCC(C(=O)[O-])CC1 ZINC000058826912 176621678 /nfs/dbraw/zinc/62/16/78/176621678.db2.gz CFGPDLNTZSTZQM-SECBINFHSA-N 0 0 215.293 0.944 10 0 BCAERN C[C@H](C[NH3+])c1nc(CC(=O)[O-])cs1 ZINC000011887434 176663416 /nfs/dbraw/zinc/66/34/16/176663416.db2.gz XLLYKVCENZDMHH-RXMQYKEDSA-N 0 0 200.263 0.832 10 0 BCAERN C[C@H](CO)NC(=O)Cc1cccc(N)c1 ZINC000052922457 176702784 /nfs/dbraw/zinc/70/27/84/176702784.db2.gz GKUWJSYTUSFZFY-MRVPVSSYSA-N 0 0 208.261 0.308 10 0 BCAERN C[C@H](NC(=O)[C@@H]1C[NH2+]Cc2ccccc21)C(=O)[O-] ZINC000082796542 176809805 /nfs/dbraw/zinc/80/98/05/176809805.db2.gz CJVWJZPGBNCWCB-GZMMTYOYSA-N 0 0 248.282 0.463 10 0 BCAERN C[C@H](NC(=O)c1c[nH]c2ccc(N)cc12)C(N)=O ZINC000062832528 176815968 /nfs/dbraw/zinc/81/59/68/176815968.db2.gz UZHJMIOBAYIKNI-LURJTMIESA-N 0 0 246.270 0.354 10 0 BCAERN C[C@H](NC(=O)c1nc(N)n[nH]1)c1cccc(O)c1 ZINC000055165298 176823175 /nfs/dbraw/zinc/82/31/75/176823175.db2.gz ITHPJDYYUTXWPO-LURJTMIESA-N 0 0 247.258 0.584 10 0 BCAERN C[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(=O)N(C)C ZINC000037561992 176828346 /nfs/dbraw/zinc/82/83/46/176828346.db2.gz ZWNYAVDURBIJPV-IDKOKCKLSA-N 0 0 242.319 0.696 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cccnc1N ZINC000051843875 176970213 /nfs/dbraw/zinc/97/02/13/176970213.db2.gz HNPGEDVYHHHEQD-ZETCQYMHSA-N 0 0 209.249 0.117 10 0 BCAERN C[C@H](O)CNC(=O)c1ccc(F)c(N)c1 ZINC000035599090 176987257 /nfs/dbraw/zinc/98/72/57/176987257.db2.gz FRSUTVOEMOODFZ-LURJTMIESA-N 0 0 212.224 0.519 10 0 BCAERN C[C@H](O)CNS(=O)(=O)CCCC(F)(F)F ZINC000213784032 176989221 /nfs/dbraw/zinc/98/92/21/176989221.db2.gz XTSOSXZYQVTBEO-LURJTMIESA-N 0 0 249.254 0.629 10 0 BCAERN C[C@H](O)CNc1cc2c(cc1N)CCC(=O)N2 ZINC000035600181 176992268 /nfs/dbraw/zinc/99/22/68/176992268.db2.gz LKAGJPYNCGGLBH-ZETCQYMHSA-N 0 0 235.287 0.946 10 0 BCAERN C[C@H](O)CNc1ccc(C(N)=O)cc1N ZINC000035600218 176992441 /nfs/dbraw/zinc/99/24/41/176992441.db2.gz GLFBZXPDTPCZQV-LURJTMIESA-N 0 0 209.249 0.160 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CO[C@H](C)C1)[C@H](C)O ZINC000307182303 177003755 /nfs/dbraw/zinc/00/37/55/177003755.db2.gz UFEKFYHSXZXAOZ-HXFLIBJXSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@@H](Nc1cn[nH]c(=O)c1Cl)[C@H](C)O ZINC000307630864 177005137 /nfs/dbraw/zinc/00/51/37/177005137.db2.gz YYSAMUVURFXXMN-UHNVWZDZSA-N 0 0 217.656 0.605 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCCS1 ZINC000307271842 177011178 /nfs/dbraw/zinc/01/11/78/177011178.db2.gz ISKKXNPLKNJPLQ-FXQIFTODSA-N 0 0 203.307 0.768 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCSC1 ZINC000306431597 177011194 /nfs/dbraw/zinc/01/11/94/177011194.db2.gz RLZRBTZJLIRLCU-BIIVOSGPSA-N 0 0 203.307 0.625 10 0 BCAERN C[C@H](O)[C@H]1CCCCN1C(=O)N1CCOCC1 ZINC000305881739 177013926 /nfs/dbraw/zinc/01/39/26/177013926.db2.gz VKBIUMHXRDDTQE-WDEREUQCSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@H](O)c1ccc2c(c1)n(C)c(=O)n2C ZINC000051392759 177017395 /nfs/dbraw/zinc/01/73/95/177017395.db2.gz AURGLKUNRBZLGL-ZETCQYMHSA-N 0 0 206.245 0.930 10 0 BCAERN C[C@H]1CCCC[N@@H+]1C[C@](C)(N)C(=O)[O-] ZINC000045226841 177076738 /nfs/dbraw/zinc/07/67/38/177076738.db2.gz ANKIYHKTYNECQI-WPRPVWTQSA-N 0 0 200.282 0.663 10 0 BCAERN C[C@H](c1nccs1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089168 177054487 /nfs/dbraw/zinc/05/44/87/177054487.db2.gz VJOJGQJLRCUZCS-SFYZADRCSA-N 0 0 241.316 0.563 10 0 BCAERN C[C@H]1C(=O)Nc2cc(N)ccc2[S@@]1=O ZINC000076973868 177060101 /nfs/dbraw/zinc/06/01/01/177060101.db2.gz QOHZPNSROFILBO-UWORMDEDSA-N 0 0 210.258 0.717 10 0 BCAERN C[C@H]1CC(=O)N(C[C@H](O)C(C)(C)C)C1=O ZINC000044187836 177061672 /nfs/dbraw/zinc/06/16/72/177061672.db2.gz VMUDLQDZCGIJQD-YUMQZZPRSA-N 0 0 213.277 0.788 10 0 BCAERN C[C@H]1CC(=O)N(C[C@H](O)c2ccc(N)cc2)C1=O ZINC000103104967 177061876 /nfs/dbraw/zinc/06/18/76/177061876.db2.gz AJBWRMLUYWXHOM-KWQFWETISA-N 0 0 248.282 0.697 10 0 BCAERN C[C@H]1CC(=O)N(C[C@@H](O)C(C)(C)C)C1=O ZINC000044187840 177061976 /nfs/dbraw/zinc/06/19/76/177061976.db2.gz VMUDLQDZCGIJQD-JGVFFNPUSA-N 0 0 213.277 0.788 10 0 BCAERN C[C@H]1CC(=O)N(c2ccc(N)cn2)C1=O ZINC000061628768 177062075 /nfs/dbraw/zinc/06/20/75/177062075.db2.gz IASQFPFLCVFPEH-LURJTMIESA-N 0 0 205.217 0.563 10 0 BCAERN C[C@H]1CCCCN1C(=O)C[NH2+]CC(=O)[O-] ZINC000035385428 177072547 /nfs/dbraw/zinc/07/25/47/177072547.db2.gz VJUSNVAXMCIPPP-QMMMGPOBSA-N 0 0 214.265 0.062 10 0 BCAERN C[C@H]1CCCCN1C(=O)c1nc(N)n[nH]1 ZINC000055163862 177074081 /nfs/dbraw/zinc/07/40/81/177074081.db2.gz KXNHSWXXBVHUDW-LURJTMIESA-N 0 0 209.253 0.402 10 0 BCAERN C[C@H]1CCCC[C@@H]1CNC(=O)c1nc(N)n[nH]1 ZINC000055169514 177079713 /nfs/dbraw/zinc/07/97/13/177079713.db2.gz QTBQPRROAPSIKX-JGVFFNPUSA-N 0 0 237.307 0.943 10 0 BCAERN C[C@H]1CCCC[C@@H]1Cn1c(N)cc(=O)[nH]c1=O ZINC000042864561 177081359 /nfs/dbraw/zinc/08/13/59/177081359.db2.gz JPQJTINOUXCOAC-DTWKUNHWSA-N 0 0 237.303 0.945 10 0 BCAERN C[C@H]1CCCC[C@H]1Cn1c(N)cc(=O)[nH]c1=O ZINC000042864565 177086048 /nfs/dbraw/zinc/08/60/48/177086048.db2.gz JPQJTINOUXCOAC-IUCAKERBSA-N 0 0 237.303 0.945 10 0 BCAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385497 177135630 /nfs/dbraw/zinc/13/56/30/177135630.db2.gz QUHODSNDYRGWSF-AEJSXWLSSA-N 0 0 242.319 0.602 10 0 BCAERN C[C@H]1CCC[C@H]2N(C)C=C(C(N)=O)C(=O)N12 ZINC000006037562 177143362 /nfs/dbraw/zinc/14/33/62/177143362.db2.gz PDYZVPFJLHCRGG-CBAPKCEASA-N 0 0 223.276 0.028 10 0 BCAERN C[C@H]1CN(C(=O)C2=NNC(=O)CC2)CC[C@@H]1C ZINC000161741761 177146436 /nfs/dbraw/zinc/14/64/36/177146436.db2.gz PHEQHDYEIXZFKO-IUCAKERBSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1[C@@H](C)CCN1C(=O)[C@H]1COCCN1 ZINC000237551915 177152402 /nfs/dbraw/zinc/15/24/02/177152402.db2.gz QCGUGRUINCTBRB-IVZWLZJFSA-N 0 0 212.293 0.232 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCCc2cn[nH]c2)O1 ZINC000357007642 177181134 /nfs/dbraw/zinc/18/11/34/177181134.db2.gz ZGYZDHNLSYVHRG-WPRPVWTQSA-N 0 0 223.276 0.636 10 0 BCAERN C[C@H]1CN(C(=O)Cn2cc(N)cn2)[C@@H](C)CO1 ZINC000035782298 177218971 /nfs/dbraw/zinc/21/89/71/177218971.db2.gz UJAWKXSAQCYLGX-IUCAKERBSA-N 0 0 238.291 0.101 10 0 BCAERN C[C@H]1CN(C(=O)c2csc(N)n2)CCCO1 ZINC000061920154 177231368 /nfs/dbraw/zinc/23/13/68/177231368.db2.gz XNHPXNYJVDYTHG-ZETCQYMHSA-N 0 0 241.316 0.976 10 0 BCAERN C[C@H]1COCCN1C(=O)C1=CCOCC1 ZINC000336378998 177289704 /nfs/dbraw/zinc/28/97/04/177289704.db2.gz XAFROPJWUMYBSG-VIFPVBQESA-N 0 0 211.261 0.580 10 0 BCAERN C[C@H]1COCCN1C(=O)NCC1=CCCOC1 ZINC000287885051 177290103 /nfs/dbraw/zinc/29/01/03/177290103.db2.gz FUUMBKWQWSGHCV-JTQLQIEISA-N 0 0 240.303 0.763 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccnc(N)c1 ZINC000050702785 177291422 /nfs/dbraw/zinc/29/14/22/177291422.db2.gz BNBLEJZBBKLVSK-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)C1=COCCO1 ZINC000130975092 177297473 /nfs/dbraw/zinc/29/74/73/177297473.db2.gz WXLJMWMOGGHFAD-DTORHVGOSA-N 0 0 227.260 0.510 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cnsn1 ZINC000131328942 177298626 /nfs/dbraw/zinc/29/86/26/177298626.db2.gz LCYCVXDQUAPFIF-KNVOCYPGSA-N 0 0 227.289 0.788 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccc(=O)[nH]c1 ZINC000062510052 177298755 /nfs/dbraw/zinc/29/87/55/177298755.db2.gz OOULZEXMWPZZFF-IUCAKERBSA-N 0 0 236.271 0.624 10 0 BCAERN C[C@@H]1CN(C(=O)c2c[nH]nc2N)[C@@H](C)CO1 ZINC000035789519 177300931 /nfs/dbraw/zinc/30/09/31/177300931.db2.gz UBOFZGNQJRVKAQ-NKWVEPMBSA-N 0 0 224.264 0.241 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)c2nonc2N)C1 ZINC000049834525 177312188 /nfs/dbraw/zinc/31/21/88/177312188.db2.gz RIGBDFAYRWMGKO-KNVOCYPGSA-N 0 0 224.264 0.770 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCc1cccc(C(N)=O)c1 ZINC000075981684 177346932 /nfs/dbraw/zinc/34/69/32/177346932.db2.gz OKQHKZFQMQYVCP-KWQFWETISA-N 0 0 247.298 0.993 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(CNC(N)=O)cc1 ZINC000075525737 177348797 /nfs/dbraw/zinc/34/87/97/177348797.db2.gz QPTACXKWQUUXAJ-KWQFWETISA-N 0 0 247.298 0.993 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(N)cc1N ZINC000052268547 177349408 /nfs/dbraw/zinc/34/94/08/177349408.db2.gz MRXVHYCKLIIEHY-WKEGUHRASA-N 0 0 205.261 0.989 10 0 BCAERN C[C@H]1C[C@@H]1Nc1ncc(N)cc1C(N)=O ZINC000052273395 177350650 /nfs/dbraw/zinc/35/06/50/177350650.db2.gz LFJGJOSYDRMKKO-XNCJUZBTSA-N 0 0 206.249 0.583 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035128227 177356717 /nfs/dbraw/zinc/35/67/17/177356717.db2.gz QADIPKWHIZGJCP-IUCAKERBSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)C[C@@H]2C)O1 ZINC000351817004 177373709 /nfs/dbraw/zinc/37/37/09/177373709.db2.gz VRXQQASCTSYDLJ-QCLAVDOMSA-N 0 0 213.277 0.536 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCc1ccnn1C ZINC000076073739 177384460 /nfs/dbraw/zinc/38/44/60/177384460.db2.gz MUDHJDHFNRYKCC-IONNQARKSA-N 0 0 208.265 0.628 10 0 BCAERN C[C@H]1Cn2c(=O)[nH]c3cccc(c32)CN1CCO ZINC000006495354 177392356 /nfs/dbraw/zinc/39/23/56/177392356.db2.gz CYAOZECYIGUAMM-VIFPVBQESA-N 0 0 247.298 0.938 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc[nH]c1=O ZINC000282229812 177393265 /nfs/dbraw/zinc/39/32/65/177393265.db2.gz QYFZHRWCDGWNQZ-APPZFPTMSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)CC1(C)CC1 ZINC000335320803 177393670 /nfs/dbraw/zinc/39/36/70/177393670.db2.gz XMWSBXHHDQHYBM-RKDXNWHRSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cccnc1 ZINC000281641713 177393732 /nfs/dbraw/zinc/39/37/32/177393732.db2.gz AUENIMUZRKRMOZ-SCZZXKLOSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NCc1cscn1 ZINC000282541166 177393959 /nfs/dbraw/zinc/39/39/59/177393959.db2.gz ZSJNVOZGLQRKTG-VXNVDRBHSA-N 0 0 225.317 0.900 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ncccc1O ZINC000282237242 177394172 /nfs/dbraw/zinc/39/41/72/177394172.db2.gz ROQCTILJDJUMMR-HTQZYQBOSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cccn1C ZINC000281721149 177394204 /nfs/dbraw/zinc/39/42/04/177394204.db2.gz GMUPOGKVBNXNIE-RKDXNWHRSA-N 0 0 235.287 0.422 10 0 BCAERN C[C@](NC[C@@H]1CCCO1)(C(N)=O)c1ccncc1 ZINC000037950575 177445855 /nfs/dbraw/zinc/44/58/55/177445855.db2.gz JDNHLPODRJHKEM-WCQYABFASA-N 0 0 249.314 0.551 10 0 BCAERN C[C@]1(C(=O)[O-])CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000062870267 177457719 /nfs/dbraw/zinc/45/77/19/177457719.db2.gz KJJZMYHUSZHQLW-CABZTGNLSA-N 0 0 240.303 0.452 10 0 BCAERN Cc1c(N)cccc1CN1C(=O)C(=O)N(C)C1=O ZINC000035649279 177613106 /nfs/dbraw/zinc/61/31/06/177613106.db2.gz BWKNQJSAPQZASV-UHFFFAOYSA-N 0 0 247.254 0.498 10 0 BCAERN Cc1c(O)c(=O)ccn1[C@@H]1CC[C@@H](CO)O1 ZINC000027435824 177621537 /nfs/dbraw/zinc/62/15/37/177621537.db2.gz ZNUBBTAJPLKMBM-WPRPVWTQSA-N 0 0 225.244 0.532 10 0 BCAERN C[C@H](C(=O)N1C[C@H](C)C[C@@H](O)C1)n1cccn1 ZINC000401727396 225227419 /nfs/dbraw/zinc/22/74/19/225227419.db2.gz BDVKHJWOSNMKRU-GMTAPVOTSA-N 0 0 237.303 0.673 10 0 BCAERN C[C@]([NH3+])(CC(=O)c1ccccc1N)C(=O)[O-] ZINC000504772308 226351541 /nfs/dbraw/zinc/35/15/41/226351541.db2.gz PQEUTGZYJPUCNX-NSHDSACASA-N 0 0 222.244 0.644 10 0 BCAERN Cc1cnc(N2C[C@H](C)C[C@@H](O)C2)nc1 ZINC000401744009 226361702 /nfs/dbraw/zinc/36/17/02/226361702.db2.gz MNECILCISSUYEU-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2cncc(O)c2)C1 ZINC000401767822 226362081 /nfs/dbraw/zinc/36/20/81/226362081.db2.gz VLNGGELSSWNNQK-KWQFWETISA-N 0 0 236.271 0.630 10 0 BCAERN COCCOCC[N@@H+]1C[C@H](C)C[C@H](O)C1 ZINC000401916211 226362880 /nfs/dbraw/zinc/36/28/80/226362880.db2.gz TTZHWVZQXVCKAM-MNOVXSKESA-N 0 0 217.309 0.352 10 0 BCAERN COCCOCC[N@@H+]1C[C@H](C)C[C@@H](O)C1 ZINC000401916209 226363027 /nfs/dbraw/zinc/36/30/27/226363027.db2.gz TTZHWVZQXVCKAM-GHMZBOCLSA-N 0 0 217.309 0.352 10 0 BCAERN Cc1cc(CO)cc(N2CCO[C@@H](CO)C2)n1 ZINC000228450979 487652146 /nfs/dbraw/zinc/65/21/46/487652146.db2.gz IPTPLUYTUMYFAF-LLVKDONJSA-N 0 0 238.287 0.080 10 0 BCAERN COc1cc(C(=O)N[C@H]2CCC[C@@H](O)C2)on1 ZINC000680865530 487659957 /nfs/dbraw/zinc/65/99/57/487659957.db2.gz NKPQOSZVHOCHDU-JGVFFNPUSA-N 0 0 240.259 0.717 10 0 BCAERN C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000310352144 487676653 /nfs/dbraw/zinc/67/66/53/487676653.db2.gz QVZRVLFAVWUEIY-VVULQXIFSA-N 0 0 240.303 0.210 10 0 BCAERN NC(=O)c1ncccc1I ZINC000575442502 487682759 /nfs/dbraw/zinc/68/27/59/487682759.db2.gz XSRVEVDKKQCPBF-UHFFFAOYSA-N 0 0 248.023 0.785 10 0 BCAERN CCn1ccc(NC(=O)[C@H]2NCCO[C@@H]2C)n1 ZINC000328456615 487689489 /nfs/dbraw/zinc/68/94/89/487689489.db2.gz IELHMXXJYGRNGH-SCZZXKLOSA-N 0 0 238.291 0.218 10 0 BCAERN COC(=O)N1CCN(C(=O)OC(C)C)CC1 ZINC000242721889 262926163 /nfs/dbraw/zinc/92/61/63/262926163.db2.gz DBWAEGVMUCSWLN-UHFFFAOYSA-N 0 0 230.264 0.915 10 0 BCAERN CCS(=O)(=O)N1CCCC[C@H]1C(C)=O ZINC000082645274 487703532 /nfs/dbraw/zinc/70/35/32/487703532.db2.gz CUPHHLQDHBRUKJ-VIFPVBQESA-N 0 0 219.306 0.780 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[NH2+][C@@H]1C ZINC000384307056 487707454 /nfs/dbraw/zinc/70/74/54/487707454.db2.gz AQMZSTKFCLENCP-ZJUUUORDSA-N 0 0 242.319 0.698 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCC[NH2+][C@H]1C ZINC000384339401 487710147 /nfs/dbraw/zinc/71/01/47/487710147.db2.gz CCLIGWWUXNBECX-IVZWLZJFSA-N 0 0 242.319 0.696 10 0 BCAERN COC[C@](C)(CO)NC(=O)C1CC(C)C1 ZINC000681071752 487712841 /nfs/dbraw/zinc/71/28/41/487712841.db2.gz BATAPKKFFSTTNA-AMUVOQDHSA-N 0 0 215.293 0.546 10 0 BCAERN O=C(NC[C@H]1Cc2ccccc21)[C@H]1COCCN1 ZINC000088370004 487722968 /nfs/dbraw/zinc/72/29/68/487722968.db2.gz OKJOXAVEDJZKGA-DGCLKSJQSA-N 0 0 246.310 0.431 10 0 BCAERN CN1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1=O ZINC000250387741 487731994 /nfs/dbraw/zinc/73/19/94/487731994.db2.gz OHQGVZVXNPHTRF-ILWJIGKKSA-N 0 0 222.288 0.333 10 0 BCAERN O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250864236 487743290 /nfs/dbraw/zinc/74/32/90/487743290.db2.gz QXYCGPAXVVWPQJ-JXUBOQSCSA-N 0 0 243.328 0.336 10 0 BCAERN NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000251517238 487760763 /nfs/dbraw/zinc/76/07/63/487760763.db2.gz WIHFMPIPATVAGX-CHWFTXMASA-N 0 0 236.315 0.756 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000666323313 487788052 /nfs/dbraw/zinc/78/80/52/487788052.db2.gz YJJREGMMVHREDL-GUBZILKMSA-N 0 0 231.292 0.332 10 0 BCAERN COC[C@@H](C)NCc1ncnn1CCF ZINC000309237499 487801034 /nfs/dbraw/zinc/80/10/34/487801034.db2.gz XTWZYCZALHYQHI-MRVPVSSYSA-N 0 0 216.260 0.372 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[C@H]1C[NH3+] ZINC000089458903 487821809 /nfs/dbraw/zinc/82/18/09/487821809.db2.gz VVXBKGIANUPMKX-UWVGGRQHSA-N 0 0 242.319 0.683 10 0 BCAERN C[C@@H](C[N@H+](C)C[C@H]1CCCN1C)C(=O)[O-] ZINC000252583599 487827249 /nfs/dbraw/zinc/82/72/49/487827249.db2.gz YEGNVYDRVVPLKP-VHSXEESVSA-N 0 0 214.309 0.733 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000666622099 487845985 /nfs/dbraw/zinc/84/59/85/487845985.db2.gz VDKPBJHPJGJTAC-GUBZILKMSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2COCCN2)C[C@H]1C ZINC000253075602 487846581 /nfs/dbraw/zinc/84/65/81/487846581.db2.gz QOISIZZJGWSCNW-GMTAPVOTSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccc(N)cn2)C[C@@H](C)O1 ZINC000156759653 487871601 /nfs/dbraw/zinc/87/16/01/487871601.db2.gz HCZPPKRKKASFBP-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC[C@H](O)C2)CO1 ZINC000682219080 487928242 /nfs/dbraw/zinc/92/82/42/487928242.db2.gz KNCRMYARDNJFCZ-RCWTZXSCSA-N 0 0 227.304 0.831 10 0 BCAERN Cc1nc(CN2CCOC[C@@H]2CO)co1 ZINC000381890579 487933476 /nfs/dbraw/zinc/93/34/76/487933476.db2.gz QWUCNHKBWOYBGL-JTQLQIEISA-N 0 0 212.249 0.176 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000676844622 487936521 /nfs/dbraw/zinc/93/65/21/487936521.db2.gz BZJDTDDUQVTHCH-UWVGGRQHSA-N 0 0 235.349 0.865 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]2COCCN2)o1 ZINC000083873491 487954916 /nfs/dbraw/zinc/95/49/16/487954916.db2.gz IOHSQBWFLZWTKU-SNVBAGLBSA-N 0 0 224.260 0.193 10 0 BCAERN CC[C@H](C)C[C@H](C)NC(=O)[C@@H]1COCCN1 ZINC000083874121 487956185 /nfs/dbraw/zinc/95/61/85/487956185.db2.gz UNQYUKIDEVFNFW-DCAQKATOSA-N 0 0 228.336 0.916 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000096810743 322978368 /nfs/dbraw/zinc/97/83/68/322978368.db2.gz VPKZRLXMLBLKOB-JGVFFNPUSA-N 0 0 228.317 0.086 10 0 BCAERN CCNC(=O)C(C)(C)CNC(=O)N[C@@H]1C[C@@H]1C ZINC000125996468 323002542 /nfs/dbraw/zinc/00/25/42/323002542.db2.gz ICBNGERPBZQORB-DTWKUNHWSA-N 0 0 241.335 0.856 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H]2C[C@@H]21)[C@@H]1CNC(=O)C1 ZINC000563028880 323080430 /nfs/dbraw/zinc/08/04/30/323080430.db2.gz PSAQUXXOXYARQH-XFWSIPNHSA-N 0 0 222.288 0.427 10 0 BCAERN CC[C@H]1CCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110340918 323116554 /nfs/dbraw/zinc/11/65/54/323116554.db2.gz HBLDRRGQJSAPJZ-ZJUUUORDSA-N 0 0 224.304 0.914 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCc2ccccc21 ZINC000110342034 323116606 /nfs/dbraw/zinc/11/66/06/323116606.db2.gz YRVNQALBKFYKRS-SNVBAGLBSA-N 0 0 230.267 0.712 10 0 BCAERN COc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110341223 323116638 /nfs/dbraw/zinc/11/66/38/323116638.db2.gz IINSYQKZXOKBGG-QMMMGPOBSA-N 0 0 234.255 0.770 10 0 BCAERN Cc1nc(NC(=O)[C@@H]2CNC(=O)C2)sc1C ZINC000110345404 323116722 /nfs/dbraw/zinc/11/67/22/323116722.db2.gz QWXLHATZYZIDTO-ZETCQYMHSA-N 0 0 239.300 0.835 10 0 BCAERN C[C@@H]1CCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110343158 323116748 /nfs/dbraw/zinc/11/67/48/323116748.db2.gz RIQKENZROLEFNH-RKDXNWHRSA-N 0 0 210.277 0.524 10 0 BCAERN COc1ccccc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000110342915 323116763 /nfs/dbraw/zinc/11/67/63/323116763.db2.gz HAKOZYOZTYRTIM-JTQLQIEISA-N 0 0 248.282 0.448 10 0 BCAERN C[C@H](c1ccncc1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110356617 323117067 /nfs/dbraw/zinc/11/70/67/323117067.db2.gz RLVXZNRVZJQRNH-MWLCHTKSSA-N 0 0 247.298 0.737 10 0 BCAERN Cc1cccc(CNC(=O)[C@H]2CNC(=O)C2)n1 ZINC000110361043 323117673 /nfs/dbraw/zinc/11/76/73/323117673.db2.gz IHUVJGHCDOYCHZ-SECBINFHSA-N 0 0 233.271 0.142 10 0 BCAERN Cc1cccc(CCNC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000111208052 323156546 /nfs/dbraw/zinc/15/65/46/323156546.db2.gz OOGRMHLNEBWPMH-LBPRGKRZSA-N 0 0 246.310 0.790 10 0 BCAERN CCS(=O)(=O)N1CCCC[C@H]1C(=O)OC ZINC000112829119 323172728 /nfs/dbraw/zinc/17/27/28/323172728.db2.gz QVCDXXBHEUCAQO-QMMMGPOBSA-N 0 0 235.305 0.364 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@@H](O)CC[C@H]2C)O1 ZINC000399256394 323202123 /nfs/dbraw/zinc/20/21/23/323202123.db2.gz RBKJUVFBFGUPGE-CHWFTXMASA-N 0 0 227.304 0.926 10 0 BCAERN Cc1nnc(N2C[C@@H](O)CC[C@@H]2C)nc1C ZINC000399255526 323202154 /nfs/dbraw/zinc/20/21/54/323202154.db2.gz LUYSDEVAGPVFBZ-XVKPBYJWSA-N 0 0 222.292 0.838 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@H](O)C(C)(C)C ZINC000324350539 323228929 /nfs/dbraw/zinc/22/89/29/323228929.db2.gz OVPXCUNHTUXCBT-VIFPVBQESA-N 0 0 225.292 0.855 10 0 BCAERN CC1CC(C(=O)NC[C@](C)(O)C[NH+](C)C)C1 ZINC000532790060 323298360 /nfs/dbraw/zinc/29/83/60/323298360.db2.gz DYTXYKIDGLEXPF-CBINBANVSA-N 0 0 228.336 0.461 10 0 BCAERN CC1CC(C(=O)N2CCO[C@@H](CO)C2)C1 ZINC000532876289 323304657 /nfs/dbraw/zinc/30/46/57/323304657.db2.gz WBUNNTMFSIVVLD-UDNWOFFPSA-N 0 0 213.277 0.252 10 0 BCAERN COC(=O)c1sc(S(C)(=O)=O)nc1C ZINC000259895076 323948087 /nfs/dbraw/zinc/94/80/87/323948087.db2.gz QXPYPMZZFPJRHX-UHFFFAOYSA-N 0 0 235.286 0.642 10 0 BCAERN O=Cc1c(Br)nc2n1CCOC2 ZINC000536948674 323950422 /nfs/dbraw/zinc/95/04/22/323950422.db2.gz VXIOXKJXGZLELY-UHFFFAOYSA-N 0 0 231.049 0.988 10 0 BCAERN COC(=O)[C@@H]1CCc2c(C)nnn2CC1 ZINC000536958180 323969736 /nfs/dbraw/zinc/96/97/36/323969736.db2.gz GAOKDXOGVGZQJY-MRVPVSSYSA-N 0 0 209.249 0.712 10 0 BCAERN CCC(CC)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000122603149 324050321 /nfs/dbraw/zinc/05/03/21/324050321.db2.gz ZFQGAWMFBQNADT-VIFPVBQESA-N 0 0 212.293 0.675 10 0 BCAERN CCn1ncnc1CN1[C@H](C)COC[C@H]1C ZINC000193356125 324201200 /nfs/dbraw/zinc/20/12/00/324201200.db2.gz DHTPEMFOQITHOO-NXEZZACHSA-N 0 0 224.308 0.907 10 0 BCAERN CCn1ncnc1CN1[C@@H](C)COC[C@@H]1C ZINC000193356108 324201278 /nfs/dbraw/zinc/20/12/78/324201278.db2.gz DHTPEMFOQITHOO-UWVGGRQHSA-N 0 0 224.308 0.907 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccsn1 ZINC000530087803 324464667 /nfs/dbraw/zinc/46/46/67/324464667.db2.gz AILBJRRAYYTKTI-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN CCNC(=O)C(C)(C)CNC(=O)N[C@H]1C[C@H]1C ZINC000125997077 324672795 /nfs/dbraw/zinc/67/27/95/324672795.db2.gz ICBNGERPBZQORB-BDAKNGLRSA-N 0 0 241.335 0.856 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CCCO2)CC[C@@H]1O ZINC000127098610 324745712 /nfs/dbraw/zinc/74/57/12/324745712.db2.gz ZDIHLXMDXGJYMC-LPEHRKFASA-N 0 0 213.277 0.395 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H](C)O1 ZINC000066894035 324768618 /nfs/dbraw/zinc/76/86/18/324768618.db2.gz AGAHCPKSEHLHKF-OPRDCNLKSA-N 0 0 213.277 0.659 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCc2ccnn2C)O1 ZINC000129715525 324980274 /nfs/dbraw/zinc/98/02/74/324980274.db2.gz UAPOCNCPWUECEK-WCBMZHEXSA-N 0 0 223.276 0.604 10 0 BCAERN C[C@H]1COC[C@H](C)N1CC(=O)N1CCCC1 ZINC000133174214 325275267 /nfs/dbraw/zinc/27/52/67/325275267.db2.gz BUOBRNCVSGYMIR-QWRGUYRKSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@](C)(O)C2)O1 ZINC000133970932 325334685 /nfs/dbraw/zinc/33/46/85/325334685.db2.gz XLPNERTXLDCBJS-JFGNBEQYSA-N 0 0 227.304 0.927 10 0 BCAERN COC[C@H](C)C(=O)N[C@H]1CC[C@H](O)CC1 ZINC000245554902 325513871 /nfs/dbraw/zinc/51/38/71/325513871.db2.gz RJZGSKFMYFYCEJ-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000247030798 325584829 /nfs/dbraw/zinc/58/48/29/325584829.db2.gz DSRQBHCCSPHHRT-GUBZILKMSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)[C@H]1C[C@H]1C1CC1 ZINC000248888710 325625803 /nfs/dbraw/zinc/62/58/03/325625803.db2.gz ANJRKCWOKTWGNJ-MIMYLULJSA-N 0 0 236.315 0.770 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1CCC[C@H]1O ZINC000251545963 325677971 /nfs/dbraw/zinc/67/79/71/325677971.db2.gz BTEATPIEJWWNAS-DBIOUOCHSA-N 0 0 227.304 0.689 10 0 BCAERN CCC[C@H](C(=O)N[C@H](C)C(=O)OC)[NH+](C)C ZINC000155063777 326182962 /nfs/dbraw/zinc/18/29/62/326182962.db2.gz ZBVBURFMTRFOEO-RKDXNWHRSA-N 0 0 230.308 0.394 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CCNC(=O)C2)C[C@@H](C)O1 ZINC000155132255 326186420 /nfs/dbraw/zinc/18/64/20/326186420.db2.gz OHRQKGZWTBRPNG-OPRDCNLKSA-N 0 0 240.303 0.148 10 0 BCAERN COC(=O)[C@H]1CCCCN1C[C@H]1CNC(=O)O1 ZINC000157262184 326264862 /nfs/dbraw/zinc/26/48/62/326264862.db2.gz BLLYDFWIFHUACK-RKDXNWHRSA-N 0 0 242.275 0.122 10 0 BCAERN CCCNC(=O)CNC(=O)[C@H](CCC)[NH+](C)C ZINC000159121507 326350214 /nfs/dbraw/zinc/35/02/14/326350214.db2.gz SOFMCHSVUPCJRA-JTQLQIEISA-N 0 0 243.351 0.359 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@@H]2CC(F)(F)CN2)CO1 ZINC000568634278 326369827 /nfs/dbraw/zinc/36/98/27/326369827.db2.gz FTPXIFQACPLBEK-PRJMDXOYSA-N 0 0 234.246 0.277 10 0 BCAERN CSCCNc1ncnc2c1CN(C)CC2 ZINC000381571960 487999994 /nfs/dbraw/zinc/99/99/94/487999994.db2.gz XRRROYYZDSPOGP-UHFFFAOYSA-N 0 0 238.360 1.239 10 0 BCAERN COc1cc(CN2CCO[C@@H](CO)C2)sn1 ZINC000401122929 488011263 /nfs/dbraw/zinc/01/12/63/488011263.db2.gz ONNSAABKTZGMMH-MRVPVSSYSA-N 0 0 244.316 0.345 10 0 BCAERN CC(C)[C@H](NCCC(N)=O)C(=O)OC(C)(C)C ZINC000065748492 488014073 /nfs/dbraw/zinc/01/40/73/488014073.db2.gz XVZGFLXDPWEXRA-JTQLQIEISA-N 0 0 244.335 0.818 10 0 in-vitro BCAERN CCCCOCCN1CCOC[C@@H]1CO ZINC000159256388 488016768 /nfs/dbraw/zinc/01/67/68/488016768.db2.gz GBKMFIKCQJDGJP-NSHDSACASA-N 0 0 217.309 0.496 10 0 BCAERN CC(C)CC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774525 488022081 /nfs/dbraw/zinc/02/20/81/488022081.db2.gz HAXWWXIUPNCCTR-NSHDSACASA-N 0 0 228.336 0.822 10 0 BCAERN CO[C@@]1(C(=O)N(C)C[C@H](O)C2CC2)CCOC1 ZINC000682731441 488027364 /nfs/dbraw/zinc/02/73/64/488027364.db2.gz IPZNEFJXTKXDRF-JQWIXIFHSA-N 0 0 243.303 0.021 10 0 BCAERN COc1c(N)ncnc1N1C[C@@H](C)C[C@H](O)C1 ZINC000401609517 488042184 /nfs/dbraw/zinc/04/21/84/488042184.db2.gz LSTRGSZIIBCIFJ-YUMQZZPRSA-N 0 0 238.291 0.275 10 0 BCAERN CCN1CCO[C@H](CNC(=O)NCC2CC2)C1 ZINC000604779030 488059064 /nfs/dbraw/zinc/05/90/64/488059064.db2.gz YYJMPMXSRWKPAI-LLVKDONJSA-N 0 0 241.335 0.416 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CCn2ccnc2C1 ZINC000062320441 488066105 /nfs/dbraw/zinc/06/61/05/488066105.db2.gz HIJJCHYJTHSJRT-UHFFFAOYSA-N 0 0 244.254 0.227 10 0 BCAERN C[C@@H]1CC(=O)NCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000669212954 488077097 /nfs/dbraw/zinc/07/70/97/488077097.db2.gz QRCJPCYPBLSQEM-CHWFTXMASA-N 0 0 236.315 0.770 10 0 BCAERN CC(C)C[C@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136414670 488101396 /nfs/dbraw/zinc/10/13/96/488101396.db2.gz BJVGWDXIQSEVRC-UWVGGRQHSA-N 0 0 244.335 0.975 10 0 BCAERN C[C@H](CO)Cn1cnc2c1ncnc2N ZINC000162081477 487536753 /nfs/dbraw/zinc/53/67/53/487536753.db2.gz VNZGPJQBQDMBAV-LURJTMIESA-N 0 0 207.237 0.037 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCSC[C@@H]1CC(=O)[O-] ZINC000300910428 487550141 /nfs/dbraw/zinc/55/01/41/487550141.db2.gz RQRPWIKRNNVQDD-VHSXEESVSA-N 0 0 247.360 0.895 10 0 BCAERN CCC[C@@H](C)NC(=O)N1CCO[C@@H](CO)C1 ZINC000674291509 487551532 /nfs/dbraw/zinc/55/15/32/487551532.db2.gz ZFTQNCFVUDRFGF-NXEZZACHSA-N 0 0 230.308 0.578 10 0 BCAERN COCCC(=O)N[C@H]1CCC[C@H](O)C1 ZINC000673908020 487476496 /nfs/dbraw/zinc/47/64/96/487476496.db2.gz WJTMWECMADELAF-IUCAKERBSA-N 0 0 201.266 0.443 10 0 BCAERN O=C(Cc1cc[nH]n1)N[C@H]1CCC[C@@H](O)C1 ZINC000673908110 487476578 /nfs/dbraw/zinc/47/65/78/487476578.db2.gz WQZMAFCDQVFSBU-WCBMZHEXSA-N 0 0 223.276 0.372 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000673909946 487476867 /nfs/dbraw/zinc/47/68/67/487476867.db2.gz WSKVSUYGRNATIU-NXEZZACHSA-N 0 0 237.303 0.762 10 0 BCAERN Cc1cccc(NC(=O)[C@@H]2COCCN2)c1O ZINC000093654726 487481122 /nfs/dbraw/zinc/48/11/22/487481122.db2.gz GUHMISNTVVOFBW-JTQLQIEISA-N 0 0 236.271 0.628 10 0 BCAERN Cc1c[nH]nc1C(=O)N1CC[C@@H](CCO)C1 ZINC000380837601 487488023 /nfs/dbraw/zinc/48/80/23/487488023.db2.gz SDFDNCCROJOKQN-VIFPVBQESA-N 0 0 223.276 0.563 10 0 BCAERN O=S1(=O)CCN(C[C@@H]2CCC[C@H](O)C2)CC1 ZINC000227726662 487494696 /nfs/dbraw/zinc/49/46/96/487494696.db2.gz KZLHKNFRUHFQAI-MNOVXSKESA-N 0 0 247.360 0.268 10 0 BCAERN CCc1noc(CN[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000685045508 487496764 /nfs/dbraw/zinc/49/67/64/487496764.db2.gz XATWKBWESKBVOE-HTQZYQBOSA-N 0 0 238.291 0.389 10 0 BCAERN COC[C@@H](OC)C(=O)N1CCS[C@@H](C)C1 ZINC000668235457 487511596 /nfs/dbraw/zinc/51/15/96/487511596.db2.gz LPHMFLZPUWNUQM-DTWKUNHWSA-N 0 0 233.333 0.612 10 0 BCAERN CC(C)n1ccnc1CN1C[C@@H](O)[C@H](CO)C1 ZINC000668235642 487513066 /nfs/dbraw/zinc/51/30/66/487513066.db2.gz PWMOHXHGIMFHGU-WDEREUQCSA-N 0 0 239.319 0.249 10 0 BCAERN COCCc1noc(CN[C@@H](C)COC)n1 ZINC000381464657 487508578 /nfs/dbraw/zinc/50/85/78/487508578.db2.gz MFOBYRPTOZGFTG-QMMMGPOBSA-N 0 0 229.280 0.383 10 0 BCAERN NC(=O)[C@H]1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000300534637 487520017 /nfs/dbraw/zinc/52/00/17/487520017.db2.gz WVDMCYPFVIETSD-QEYWKRMJSA-N 0 0 222.288 0.366 10 0 BCAERN [NH3+]C[C@H](NC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1CCCC1 ZINC000379909426 488156207 /nfs/dbraw/zinc/15/62/07/488156207.db2.gz LRBIAKAJHGFIQT-BBBLOLIVSA-N 0 0 240.303 0.341 10 0 BCAERN O=C(COCC(F)(F)F)NCC1CC(O)C1 ZINC000232335434 487559691 /nfs/dbraw/zinc/55/96/91/487559691.db2.gz RRQSPRCLVAOANQ-UHFFFAOYSA-N 0 0 241.209 0.452 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)[C@@H]1CCCO1 ZINC000677920229 488157485 /nfs/dbraw/zinc/15/74/85/488157485.db2.gz CLYZSHWXCDZEPA-AEJSXWLSSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CCC[C@H](O)C2)C[C@H](CO)O1 ZINC000380185071 488177521 /nfs/dbraw/zinc/17/75/21/488177521.db2.gz PFGQQDMAJKJFFZ-FVCCEPFGSA-N 0 0 243.347 0.619 10 0 BCAERN Nc1cccnc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000231314730 488197033 /nfs/dbraw/zinc/19/70/33/488197033.db2.gz QYIIWZFIFWIICU-GXSJLCMTSA-N 0 0 249.314 0.945 10 0 BCAERN CC(C)C[C@@H]([NH3+])C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000054071305 488207309 /nfs/dbraw/zinc/20/73/09/488207309.db2.gz WLCCRLCAGLWSKI-HTQZYQBOSA-N 0 0 216.281 0.291 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)Cn1ccnc1 ZINC000399240861 488228603 /nfs/dbraw/zinc/22/86/03/488228603.db2.gz MIXCRUVPSDOJQR-UWVGGRQHSA-N 0 0 223.276 0.255 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ncccc1O ZINC000679370244 488347713 /nfs/dbraw/zinc/34/77/13/488347713.db2.gz OQDFUHUKGGLABV-BDAKNGLRSA-N 0 0 236.271 0.821 10 0 BCAERN O=C(C1CC1)N1CCN([C@@H]2CCCC[C@H]2O)C1 ZINC000334989835 490103163 /nfs/dbraw/zinc/10/31/63/490103163.db2.gz RXDRUTPEEXQTLO-VXGBXAGGSA-N 0 0 238.331 0.802 10 0 BCAERN CCN(C[C@@H]1CCCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361684 490105174 /nfs/dbraw/zinc/10/51/74/490105174.db2.gz BNXQGVIMQVNYIB-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN NS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Cl ZINC000196049982 490111132 /nfs/dbraw/zinc/11/11/32/490111132.db2.gz SWRMNRZNXFVKGO-UHFFFAOYSA-N 0 0 247.663 0.157 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)C1(O)CCCCC1 ZINC000130087774 490220443 /nfs/dbraw/zinc/22/04/43/490220443.db2.gz ZUWFDYJGXZQPLP-UWVGGRQHSA-N 0 0 227.304 0.975 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCc2ncccc2C1 ZINC000123565316 490248773 /nfs/dbraw/zinc/24/87/73/490248773.db2.gz FFWBPWFXXFALOP-SNVBAGLBSA-N 0 0 245.282 0.102 10 0 BCAERN C[C@H]1C[C@@H](O)CN(Cc2csnn2)C1 ZINC000306890405 490293201 /nfs/dbraw/zinc/29/32/01/490293201.db2.gz VDYGKOMFWJGKPQ-IONNQARKSA-N 0 0 213.306 0.741 10 0 BCAERN CCc1nnc(CN(C)C[C@H](O)C2CC2)n1C ZINC000304788670 490385965 /nfs/dbraw/zinc/38/59/65/490385965.db2.gz QIQWJFKSLDPPAC-JTQLQIEISA-N 0 0 238.335 0.580 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CC[NH2+][C@@H]1CC)C(=O)[O-] ZINC000650781608 490539273 /nfs/dbraw/zinc/53/92/73/490539273.db2.gz HMJJQGVNIIVZRY-AEJSXWLSSA-N 0 0 242.319 0.744 10 0 BCAERN Cc1nnsc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000077102907 490584968 /nfs/dbraw/zinc/58/49/68/490584968.db2.gz JGBSMYONVUVKHM-HTQZYQBOSA-N 0 0 241.316 0.880 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCC[C@H](O)C2)CCOC1 ZINC000401915667 490588984 /nfs/dbraw/zinc/58/89/84/490588984.db2.gz XSKAWEVPBSRZGG-JFGNBEQYSA-N 0 0 243.303 0.212 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)N1CCOCC1)CC2 ZINC000220577525 490616551 /nfs/dbraw/zinc/61/65/51/490616551.db2.gz LWWHSDAWTYJSRU-SNVBAGLBSA-N 0 0 249.314 0.682 10 0 BCAERN COCCNC(=O)[C@H]1CCc2nc(C)[nH]c2C1 ZINC000220581014 490618131 /nfs/dbraw/zinc/61/81/31/490618131.db2.gz XUBVPZGENIHSIO-VIFPVBQESA-N 0 0 237.303 0.586 10 0 BCAERN C[C@@H](Oc1ncccc1N)C(=O)NCC(F)F ZINC000584646089 491071127 /nfs/dbraw/zinc/07/11/27/491071127.db2.gz JZKSTOURHFQYCU-ZCFIWIBFSA-N 0 0 245.229 0.812 10 0 BCAERN C[C@H](O)CC[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000252860187 491081258 /nfs/dbraw/zinc/08/12/58/491081258.db2.gz JPMCCIBYZFGDKP-WCBMZHEXSA-N 0 0 201.266 0.696 10 0 BCAERN CC[C@](C)(CCO)Nc1nccn(C)c1=O ZINC000230216739 491128685 /nfs/dbraw/zinc/12/86/85/491128685.db2.gz HWDOFARVQIMLOE-LLVKDONJSA-N 0 0 225.292 0.743 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(CO)CC2)O1 ZINC000132233482 491134839 /nfs/dbraw/zinc/13/48/39/491134839.db2.gz HLOGOAJJJGTFNX-DTWKUNHWSA-N 0 0 213.277 0.443 10 0 BCAERN Nc1nc(N)nc(CN2C[C@H]3CCC[C@@H]32)n1 ZINC000309545375 491150954 /nfs/dbraw/zinc/15/09/54/491150954.db2.gz HVPDSDSZNLNCCL-RQJHMYQMSA-N 0 0 220.280 0.020 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1cncc2ncnn21 ZINC000309838754 491156922 /nfs/dbraw/zinc/15/69/22/491156922.db2.gz BZDUTOTYJSVTSG-SFYZADRCSA-N 0 0 219.248 0.714 10 0 BCAERN C[C@H]1OCC[C@@H]1Nc1nccn2nnnc12 ZINC000309894578 491157946 /nfs/dbraw/zinc/15/79/46/491157946.db2.gz FIRYWLOLFBKUKK-RQJHMYQMSA-N 0 0 220.236 0.109 10 0 BCAERN CCc1cc(N2C[C@@H](OC)C[C@H]2CO)ncn1 ZINC000310524474 491161892 /nfs/dbraw/zinc/16/18/92/491161892.db2.gz OJYLKMHZIAOLQK-QWRGUYRKSA-N 0 0 237.303 0.625 10 0 BCAERN CC[C@@H](C)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069485957 574415534 /nfs/dbraw/zinc/41/55/34/574415534.db2.gz OCYROESYHWUPBP-IWSPIJDZSA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN CCOC(=O)C(O)=CC(=O)CCOC ZINC000104716544 582459492 /nfs/dbraw/zinc/45/94/92/582459492.db2.gz AGCIOIITEYWCIF-UHFFFAOYSA-N 0 0 202.206 0.114 10 0 BCAERN C[C@H]1N[C@]2(CCS(=O)(=O)C2)OCC12CC2 ZINC000757139016 582518818 /nfs/dbraw/zinc/51/88/18/582518818.db2.gz FKQLXTYVCWMCMT-PSASIEDQSA-N 0 0 231.317 0.290 10 0 BCAERN NC(=O)[C@H]1CCN1c1c(N)cccc1Cl ZINC000757140086 582520825 /nfs/dbraw/zinc/52/08/25/582520825.db2.gz DNDIIMKDRUAZFK-MRVPVSSYSA-N 0 0 225.679 0.986 10 0 BCAERN C[C@@H]1O[C@@]2(CCS(=O)(=O)C2)NCC1(C)C ZINC000757148368 582533195 /nfs/dbraw/zinc/53/31/95/582533195.db2.gz NDSHFBNHGBSNMV-WCBMZHEXSA-N 0 0 233.333 0.536 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1ccc(C=O)o1 ZINC000757153134 582536907 /nfs/dbraw/zinc/53/69/07/582536907.db2.gz STKZJBHICPZBEX-VIFPVBQESA-N 0 0 208.217 0.152 10 0 BCAERN CCC[C@H](C)NC(=O)N1CC[C@@H]1C(N)=O ZINC000757155925 582539767 /nfs/dbraw/zinc/53/97/67/582539767.db2.gz JDBHRZDMQNCCRE-JGVFFNPUSA-N 0 0 213.281 0.444 10 0 BCAERN O=S1(=O)CC[C@]2(CCC[C@H]2CO)C1 ZINC000757195210 582557947 /nfs/dbraw/zinc/55/79/47/582557947.db2.gz IJLVRRFFADVEIJ-DTWKUNHWSA-N 0 0 204.291 0.584 10 0 BCAERN CC1=C(C)C[C@@H](S(=O)(=O)[O-])[C@@H](C[NH3+])C1 ZINC000113645880 582599535 /nfs/dbraw/zinc/59/95/35/582599535.db2.gz HLZOPAHDRXODGX-RKDXNWHRSA-N 0 0 219.306 0.948 10 0 BCAERN C[C@@H](O)C[C@H]1CCCN1C(=O)[C@H]1CCCO1 ZINC000303433476 533763816 /nfs/dbraw/zinc/76/38/16/533763816.db2.gz IVTBFCULSXSNLE-GMTAPVOTSA-N 0 0 227.304 0.927 10 0 BCAERN NC(=O)c1cc2n(n1)[C@H](C(F)F)CCN2 ZINC000236251642 582643321 /nfs/dbraw/zinc/64/33/21/582643321.db2.gz QFCVHJLSLCWQHE-YFKPBYRVSA-N 0 0 216.191 0.604 10 0 BCAERN COC(=O)N1CCN(CC2(O)CCC2)CC1 ZINC000493376653 534001952 /nfs/dbraw/zinc/00/19/52/534001952.db2.gz MEHAVCXNICEZQN-UHFFFAOYSA-N 0 0 228.292 0.285 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)[C@@H](O)C2)cc1 ZINC000236611376 582661799 /nfs/dbraw/zinc/66/17/99/582661799.db2.gz VPYDBERMNWDDMO-PHIMTYICSA-N 0 0 207.229 0.041 10 0 BCAERN CCO[C@H]1CCCN(c2ccc(CO)nn2)C1 ZINC000042424493 535621515 /nfs/dbraw/zinc/62/15/15/535621515.db2.gz ALGNAWDLFIWCLC-NSHDSACASA-N 0 0 237.303 0.974 10 0 BCAERN CC(=O)NCC(=O)N1CCCc2c(N)cccc21 ZINC000126854644 534316437 /nfs/dbraw/zinc/31/64/37/534316437.db2.gz BNFMSNAXSFXITC-UHFFFAOYSA-N 0 0 247.298 0.684 10 0 BCAERN Cc1cnoc1C(=O)N[C@H]1C[C@H](O)C1(C)C ZINC000168324561 518191958 /nfs/dbraw/zinc/19/19/58/518191958.db2.gz HXHCVYMOGLPQSV-YUMQZZPRSA-N 0 0 224.260 0.872 10 0 BCAERN O=C(c1ccc2[nH]c(=O)[nH]c2c1)[C@@H]1COCCO1 ZINC000055297996 519110621 /nfs/dbraw/zinc/11/06/21/519110621.db2.gz LWRSKIWOYWOGAK-JTQLQIEISA-N 0 0 248.238 0.454 10 0 BCAERN S=C1N=c2cccc(Br)c2=N1 ZINC000306746882 534460934 /nfs/dbraw/zinc/46/09/34/534460934.db2.gz DNBDXYQPYKNBTH-UHFFFAOYSA-N 0 0 227.086 0.987 10 0 BCAERN CCOC(=O)[C@H](N)C[C@H](OC)C1CC1 ZINC000334163789 521260704 /nfs/dbraw/zinc/26/07/04/521260704.db2.gz FSKNFQWURWQYQF-BDAKNGLRSA-N 0 0 201.266 0.692 10 0 BCAERN COCCn1c(=O)[nH]c2cccc(F)c2c1=O ZINC000229008904 522054614 /nfs/dbraw/zinc/05/46/14/522054614.db2.gz IFYXBOATWALODP-UHFFFAOYSA-N 0 0 238.218 0.475 10 0 BCAERN COC(CNc1nc(CC(C)=O)ns1)OC ZINC000229009231 522536513 /nfs/dbraw/zinc/53/65/13/522536513.db2.gz LXQKXHDKGKPWJH-UHFFFAOYSA-N 0 0 245.304 0.700 10 0 BCAERN CCc1cc(=O)n2nc(N3CCCC3)[nH]c2n1 ZINC000229011185 523741173 /nfs/dbraw/zinc/74/11/73/523741173.db2.gz WSQKRVFJVGUSMV-UHFFFAOYSA-N 0 0 233.275 0.580 10 0 BCAERN CCc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229013701 523965848 /nfs/dbraw/zinc/96/58/48/523965848.db2.gz AAIAEYCZIBCRQB-UWVGGRQHSA-N 0 0 244.254 0.830 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1cccn1)NC ZINC000045435077 582879117 /nfs/dbraw/zinc/87/91/17/582879117.db2.gz UTAHPMQUNYSDJI-SNVBAGLBSA-N 0 0 211.265 0.424 10 0 BCAERN CC[NH2+][C@@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436756 582879169 /nfs/dbraw/zinc/87/91/69/582879169.db2.gz MTEZUYYCFPYCMQ-ZETCQYMHSA-N 0 0 217.656 0.599 10 0 BCAERN COC(=O)[C@](C)(N)Cn1nc(C)cc1C ZINC000045433954 582879224 /nfs/dbraw/zinc/87/92/24/582879224.db2.gz BMASAIAYVKJSPH-SNVBAGLBSA-N 0 0 211.265 0.390 10 0 BCAERN CCC[NH2+][C@H](Cn1cc(C)cn1)C(=O)[O-] ZINC000045436239 582879246 /nfs/dbraw/zinc/87/92/46/582879246.db2.gz JXQUEQUVHOKYTI-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN CCC[NH2+][C@@H](Cn1cc(C)cn1)C(=O)[O-] ZINC000045436237 582879387 /nfs/dbraw/zinc/87/93/87/582879387.db2.gz JXQUEQUVHOKYTI-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CCN[C@H](Cn1cc(C)cn1)C(=O)OC ZINC000045436274 582879533 /nfs/dbraw/zinc/87/95/33/582879533.db2.gz AGENNBSCZKRQCU-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN CC(C)[NH2+][C@](C)(Cn1ccnc1)C(=O)[O-] ZINC000045432426 582879553 /nfs/dbraw/zinc/87/95/53/582879553.db2.gz DDIUDWIAHYBGLJ-SNVBAGLBSA-N 0 0 211.265 0.724 10 0 BCAERN CC(C)c1ncn(C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000389670650 582881384 /nfs/dbraw/zinc/88/13/84/582881384.db2.gz UTDUPGVYVVMXMO-VIFPVBQESA-N 0 0 212.253 0.204 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1 ZINC000229013280 524986671 /nfs/dbraw/zinc/98/66/71/524986671.db2.gz ILDWHWCZGCAKEA-IUCAKERBSA-N 0 0 230.227 0.576 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1C ZINC000229013330 524988020 /nfs/dbraw/zinc/98/80/20/524988020.db2.gz IRHCLRLZKUZPRK-NXEZZACHSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1cc(-n2cc[nH]c(=O)c2=O)ccc1F ZINC000229015001 526070789 /nfs/dbraw/zinc/07/07/89/526070789.db2.gz QMKCKBCAYXTCOB-UHFFFAOYSA-N 0 0 220.203 0.973 10 0 BCAERN Cc1nn(CN2CCOCC2)c(C)c1N ZINC000062701596 526283349 /nfs/dbraw/zinc/28/33/49/526283349.db2.gz JBMOUNJQQVXCNR-UHFFFAOYSA-N 0 0 210.281 0.372 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2OCC(=O)[C@H]2C1 ZINC000306356646 526427531 /nfs/dbraw/zinc/42/75/31/526427531.db2.gz DBPSJEHUCPWPIW-APPZFPTMSA-N 0 0 227.260 0.821 10 0 BCAERN Brc1cncnc1N1CCCN1 ZINC000307617376 526652241 /nfs/dbraw/zinc/65/22/41/526652241.db2.gz VVKBZGUWNTWOFA-UHFFFAOYSA-N 0 0 229.081 0.954 10 0 BCAERN NC(=O)[C@H](O)c1cc(F)c(F)c(F)c1 ZINC000062720666 526996642 /nfs/dbraw/zinc/99/66/42/526996642.db2.gz BAYJBBDFQUYPSK-SSDOTTSWSA-N 0 0 205.135 0.623 10 0 BCAERN NC(=O)c1nc([C@H](N)c2ccc(F)cc2)no1 ZINC000095532882 527102539 /nfs/dbraw/zinc/10/25/39/527102539.db2.gz KZWRJKWTCHCIPM-SSDOTTSWSA-N 0 0 236.206 0.356 10 0 BCAERN NCc1nc([C@H](N)c2ccc(F)cc2)no1 ZINC000095532885 527265543 /nfs/dbraw/zinc/26/55/43/527265543.db2.gz PAKFIHWFBBPZPU-SECBINFHSA-N 0 0 222.223 0.716 10 0 BCAERN NNc1nccn(-c2ccccc2F)c1=O ZINC000229014352 527288484 /nfs/dbraw/zinc/28/84/84/527288484.db2.gz DUQLIZBZWPPDBN-UHFFFAOYSA-N 0 0 220.207 0.657 10 0 BCAERN O=c1cc(O)[nH]c(=S)n1C[C@H]1CCCO1 ZINC000095096530 527483518 /nfs/dbraw/zinc/48/35/18/527483518.db2.gz CFNNHDIZXLMIFZ-ZCFIWIBFSA-N 0 0 228.273 0.790 10 0 BCAERN CC(C)C(=O)O[C@@H]1C(=O)CCO[C@H]1C ZINC000504588152 527550374 /nfs/dbraw/zinc/55/03/74/527550374.db2.gz ZVTFQRAZSKYSCA-CBAPKCEASA-N 0 0 200.234 0.932 10 0 BCAERN CCN(CC(C)(C)O)C(=O)[C@@H](C)COC ZINC000176603865 527952041 /nfs/dbraw/zinc/95/20/41/527952041.db2.gz FGNDHQXGDLXZFP-VIFPVBQESA-N 0 0 217.309 0.888 10 0 BCAERN CCC[N@@H+]1[C@@H](CC(=O)[O-])CC[C@@H]1NC(N)=O ZINC000504677385 528328815 /nfs/dbraw/zinc/32/88/15/528328815.db2.gz QETUOKMLBVTOJA-HTQZYQBOSA-N 0 0 229.280 0.330 10 0 BCAERN CCOC(=O)NCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000172724647 529033938 /nfs/dbraw/zinc/03/39/38/529033938.db2.gz HKLFJJAWIFVHJE-DTORHVGOSA-N 0 0 244.291 0.368 10 0 BCAERN CCS[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1F ZINC000307539715 529222096 /nfs/dbraw/zinc/22/20/96/529222096.db2.gz VBNOARYWRIEUHP-LQOSVEJXSA-N 0 0 210.270 0.544 10 0 BCAERN CC1(CNC(=O)[C@H]2CNC(=O)C2)CCC1 ZINC000175096381 535148492 /nfs/dbraw/zinc/14/84/92/535148492.db2.gz HURPOSGJUYLQBJ-MRVPVSSYSA-N 0 0 210.277 0.429 10 0 BCAERN CC(C)[C@H]1CCO[C@H]1C(=O)N1CC(=O)N(C)C1 ZINC000335974768 535202499 /nfs/dbraw/zinc/20/24/99/535202499.db2.gz GZWDCOLFDKBDBM-MWLCHTKSSA-N 0 0 240.303 0.306 10 0 BCAERN CCCOC(=O)[C@@H](C)N1CCCNC(=O)[C@H]1C ZINC000249078478 535216141 /nfs/dbraw/zinc/21/61/41/535216141.db2.gz SFKODOLOYHCTJK-NXEZZACHSA-N 0 0 242.319 0.539 10 0 BCAERN CCCN(C)S(=O)(=O)NCC(=O)C(C)C ZINC000133696155 535266964 /nfs/dbraw/zinc/26/69/64/535266964.db2.gz BGNXERDFYSBDDC-UHFFFAOYSA-N 0 0 236.337 0.388 10 0 BCAERN CC(C)[C@]1(CO)CCN(S(=O)(=O)C2CC2)C1 ZINC000336005453 535310563 /nfs/dbraw/zinc/31/05/63/535310563.db2.gz CYGDNFVCWANPIM-LLVKDONJSA-N 0 0 247.360 0.819 10 0 BCAERN CCCCS(=O)(=O)N1CCCNC(=O)[C@H]1C ZINC000190985080 535331518 /nfs/dbraw/zinc/33/15/18/535331518.db2.gz WRANWUSVTGVGOP-SECBINFHSA-N 0 0 248.348 0.327 10 0 BCAERN CC(C)C1CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000163700514 535378051 /nfs/dbraw/zinc/37/80/51/535378051.db2.gz MIXFFZMJCCACPJ-JTQLQIEISA-N 0 0 241.335 0.084 10 0 BCAERN CCOCCNC(=O)[C@H]1CCCO[C@@H]1C ZINC000188876400 535621872 /nfs/dbraw/zinc/62/18/72/535621872.db2.gz TYNCAFXZIPJKMJ-ZJUUUORDSA-N 0 0 215.293 0.954 10 0 BCAERN CCOCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000132309941 535621898 /nfs/dbraw/zinc/62/18/98/535621898.db2.gz VPEJBJGFIQGAAA-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN CCS(=O)(=O)NC[C@H]1CCCC[C@H]1O ZINC000077208235 535673615 /nfs/dbraw/zinc/67/36/15/535673615.db2.gz GJWBEMVEBYXHRB-RKDXNWHRSA-N 0 0 221.322 0.477 10 0 BCAERN CN(C)c1cc(O)cc(NS(C)(=O)=O)c1 ZINC000095711791 536145395 /nfs/dbraw/zinc/14/53/95/536145395.db2.gz YHGQUNHQFRGNMZ-UHFFFAOYSA-N 0 0 230.289 0.830 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000226238521 536160184 /nfs/dbraw/zinc/16/01/84/536160184.db2.gz HALNMWGNJVJHDN-YIZRAAEISA-N 0 0 235.349 0.376 10 0 BCAERN Nc1ncn(Cc2cncc(Cl)c2)n1 ZINC000703023033 582929946 /nfs/dbraw/zinc/92/99/46/582929946.db2.gz QOBVYQANHWKFGT-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN COC[C@@H](C)C(=O)N(C)C1(C(N)=O)CCCC1 ZINC000182406836 536862344 /nfs/dbraw/zinc/86/23/44/536862344.db2.gz ZJYLGOQTQJSBTL-SECBINFHSA-N 0 0 242.319 0.525 10 0 BCAERN Nc1cnn(Cc2ccc(Cl)cn2)n1 ZINC000725250835 538028611 /nfs/dbraw/zinc/02/86/11/538028611.db2.gz TUGDWFLXGYLQRZ-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@@H](C)OC ZINC000725256909 538059972 /nfs/dbraw/zinc/05/99/72/538059972.db2.gz BEUNMAADARHFDM-ZCFIWIBFSA-N 0 0 204.222 0.169 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCC[C@@H]2O)c1 ZINC000725250947 538027762 /nfs/dbraw/zinc/02/77/62/538027762.db2.gz BTEAUUMBBDUJFS-IUCAKERBSA-N 0 0 230.289 0.373 10 0 BCAERN CO[C@@H](C)C(=O)C1=C(O)C(C)(C)OC1 ZINC000725257079 538061061 /nfs/dbraw/zinc/06/10/61/538061061.db2.gz HOPVAUJEGDWAJV-BQBZGAKWSA-N 0 0 200.234 0.585 10 0 BCAERN Cc1noc(CC(=O)c2ccnn2C)n1 ZINC000725257331 538064201 /nfs/dbraw/zinc/06/42/01/538064201.db2.gz KRROMEPLOFQPJC-UHFFFAOYSA-N 0 0 206.205 0.537 10 0 BCAERN Cc1c(N)ccc(=O)n1CC[S@](C)=O ZINC000307330698 566278618 /nfs/dbraw/zinc/27/86/18/566278618.db2.gz YFHPPIKZVMRGQD-AWEZNQCLSA-N 0 0 214.290 0.117 10 0 BCAERN CC[C@@H]1C[C@@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000723052251 566281175 /nfs/dbraw/zinc/28/11/75/566281175.db2.gz OMUVHFOQGQOMEQ-RNFRBKRXSA-N 0 0 208.265 0.610 10 0 BCAERN COC(=O)[C@H](C)n1cc(N)c(C)cc1=O ZINC000725249042 566301776 /nfs/dbraw/zinc/30/17/76/566301776.db2.gz VNJVODKNTULAPG-ZETCQYMHSA-N 0 0 210.233 0.473 10 0 BCAERN COC(=O)c1cnc([C@@H]2CCCO2)[nH]c1=O ZINC000300797851 566322582 /nfs/dbraw/zinc/32/25/82/566322582.db2.gz ANNGVLVZHSUOOA-ZETCQYMHSA-N 0 0 224.216 0.820 10 0 BCAERN O=C(NCCc1ccco1)[C@H]1CNC(=O)C1 ZINC000110345837 566345545 /nfs/dbraw/zinc/34/55/45/566345545.db2.gz HUUPXDBMMKKNHJ-MRVPVSSYSA-N 0 0 222.244 0.074 10 0 BCAERN CNS(=O)(=O)[C@H](C)[C@@H]1CCCCO1 ZINC000669376061 566421944 /nfs/dbraw/zinc/42/19/44/566421944.db2.gz DGVCWORMDGGYRI-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1cccnc1 ZINC000669375958 566422029 /nfs/dbraw/zinc/42/20/29/566422029.db2.gz ZVZAHUNSEGFODI-SSDOTTSWSA-N 0 0 200.263 0.692 10 0 BCAERN CCC[C@H]1COC[C@@H]1S(=O)(=O)NC ZINC000669376052 566422080 /nfs/dbraw/zinc/42/20/80/566422080.db2.gz CWNNWBRGGMTWJO-YUMQZZPRSA-N 0 0 207.295 0.351 10 0 BCAERN CNS(=O)(=O)[C@@H](C)[C@@H]1CCCCO1 ZINC000669376062 566422827 /nfs/dbraw/zinc/42/28/27/566422827.db2.gz DGVCWORMDGGYRI-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@H]1CO[C@H](C(C)C)C1 ZINC000669376111 566422870 /nfs/dbraw/zinc/42/28/70/566422870.db2.gz FZDSVHMNELBAEH-SFYZADRCSA-N 0 0 207.295 0.349 10 0 BCAERN CC(C)(C)c1cn([C@@H]2COC[C@H]2O)nn1 ZINC000669381279 566425764 /nfs/dbraw/zinc/42/57/64/566425764.db2.gz FCGLBZSMGCSNFE-HTQZYQBOSA-N 0 0 211.265 0.508 10 0 BCAERN CC[C@@H]1C[C@]2(CCO1)O[C@@H]2C(=O)OC ZINC000227520310 566466845 /nfs/dbraw/zinc/46/68/45/566466845.db2.gz AGLGJUPMPWBZAN-MRTMQBJTSA-N 0 0 200.234 0.886 10 0 BCAERN CC(C)OC(=O)Cn1ccc(=O)c(N)c1 ZINC000133152145 566456440 /nfs/dbraw/zinc/45/64/40/566456440.db2.gz VVQGIKYCGQCSTH-UHFFFAOYSA-N 0 0 210.233 0.382 10 0 BCAERN COC(=O)C1=CNC[C@@H]2C(CO)=CC[C@@H]12 ZINC000031414704 560089527 /nfs/dbraw/zinc/08/95/27/560089527.db2.gz XYHSTXNREBMIPY-RKDXNWHRSA-N 0 0 209.245 0.201 10 0 biogenic,in-vitro BCAERN CO[C@@H]1Nc2ccccc2C(=O)N2C[C@@H](O)C[C@@H]12 ZINC000005141115 560200937 /nfs/dbraw/zinc/20/09/37/560200937.db2.gz SSMFXCDUJJPFBJ-UWJYBYFXSA-N 0 0 248.282 0.660 10 0 in-vitro BCAERN Nc1nc2nc[nH]c2c(OC[C@@H]2CCCO2)n1 ZINC000005988650 560204200 /nfs/dbraw/zinc/20/42/00/560204200.db2.gz HNPVBOXKEKDGNE-LURJTMIESA-N 0 0 235.247 0.493 10 0 in-vitro BCAERN Cc1nn(CCn2ccnc2)c(C)c1N ZINC000395296311 583051762 /nfs/dbraw/zinc/05/17/62/583051762.db2.gz QTJVFOZSIMGIJH-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN Nc1cccn(CCC2(O)CCC2)c1=O ZINC000396760629 583090127 /nfs/dbraw/zinc/09/01/27/583090127.db2.gz JEGNLSUGXXXYSZ-UHFFFAOYSA-N 0 0 208.261 0.736 10 0 BCAERN CSCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002522504 571683112 /nfs/dbraw/zinc/68/31/12/571683112.db2.gz DZMGFGQBRYWJOR-JGVFFNPUSA-N 0 0 246.332 0.142 10 0 endogenous,in-man BCAERN CC(C)(C)OC(=O)CC1(ON)COC1 ZINC000675052548 583301014 /nfs/dbraw/zinc/30/10/14/583301014.db2.gz BDFVMTDGPKCIGV-UHFFFAOYSA-N 0 0 203.238 0.378 10 0 BCAERN COC(=O)c1nc2n(n1)[C@@H]1CCC[C@@H]1CN2 ZINC000234619810 582462883 /nfs/dbraw/zinc/46/28/83/582462883.db2.gz NJAKNKJXHVHWIS-RNFRBKRXSA-N 0 0 222.248 0.831 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCC[C@@H](OC)C2 ZINC000234807106 582490311 /nfs/dbraw/zinc/49/03/11/582490311.db2.gz OQCWUKFUDOUDPJ-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN NC(=S)c1nc(C2OCCO2)cs1 ZINC000757122867 582497644 /nfs/dbraw/zinc/49/76/44/582497644.db2.gz ZJVFLPSUHKPTPK-UHFFFAOYSA-N 0 0 216.287 0.823 10 0 BCAERN CCOC1=N[C@@H](COC)C(OCC)=NC1 ZINC000757126582 582501120 /nfs/dbraw/zinc/50/11/20/582501120.db2.gz ICLVPSKKFPBREV-QMMMGPOBSA-N 0 0 214.265 0.885 10 0 BCAERN COC(=O)Cc1cccc2nc(N)nn21 ZINC000757128497 582503168 /nfs/dbraw/zinc/50/31/68/582503168.db2.gz GAPGTARGKFYHLB-UHFFFAOYSA-N 0 0 206.205 0.027 10 0 BCAERN CO[C@H](C)[C@H]1NC(=S)N(CCF)C1=O ZINC000757129877 582503905 /nfs/dbraw/zinc/50/39/05/582503905.db2.gz JSBSKUTWYXDTTB-PHDIDXHHSA-N 0 0 220.269 0.076 10 0 BCAERN COC(=O)c1cnc([C@@H](O)[C@H](C)OC)s1 ZINC000757129266 582504453 /nfs/dbraw/zinc/50/44/53/582504453.db2.gz MPFQLFOOCFCYQW-FSPLSTOPSA-N 0 0 231.273 0.998 10 0 BCAERN COC[C@@H](O)c1nc(C(=O)OC)cs1 ZINC000757130397 582504597 /nfs/dbraw/zinc/50/45/97/582504597.db2.gz QEQSDJGJNREGFY-ZCFIWIBFSA-N 0 0 217.246 0.610 10 0 BCAERN CC(C)CNc1cnn(CCOCCO)c1 ZINC000757131137 582505782 /nfs/dbraw/zinc/50/57/82/582505782.db2.gz NZWPBJABOFYZGX-UHFFFAOYSA-N 0 0 227.308 0.960 10 0 BCAERN CC[C@H](COC)NC(=S)NCCF ZINC000757131764 582506232 /nfs/dbraw/zinc/50/62/32/582506232.db2.gz PFLQPSATKQZPHG-SSDOTTSWSA-N 0 0 208.302 0.845 10 0 BCAERN CC(C)Cn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000757132943 582508362 /nfs/dbraw/zinc/50/83/62/582508362.db2.gz YTVJRVHQFREMLA-VIFPVBQESA-N 0 0 211.265 0.494 10 0 BCAERN O=S(=O)(c1nnc2ccccn21)C(F)F ZINC000757135993 582514652 /nfs/dbraw/zinc/51/46/52/582514652.db2.gz JOZBLWJXAUBURD-UHFFFAOYSA-N 0 0 233.199 0.726 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cnn(CCOCCO)c1 ZINC000757137122 582515998 /nfs/dbraw/zinc/51/59/98/582515998.db2.gz WTVHVWPYJHTWDU-KOLCDFICSA-N 0 0 225.292 0.712 10 0 BCAERN c1ccc(C[C@@H]2CCOC3(CNC3)N2)cc1 ZINC000757140684 582521052 /nfs/dbraw/zinc/52/10/52/582521052.db2.gz BRTKTDNWDAVXKI-LBPRGKRZSA-N 0 0 218.300 0.907 10 0 BCAERN Cc1ccc(N2CC[C@H]2C(N)=O)c(N)c1 ZINC000757143898 582524586 /nfs/dbraw/zinc/52/45/86/582524586.db2.gz HVCIGQOSNKXADA-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@@H]1CCN1C[C@H]1CCCC(=O)C1 ZINC000757146237 582529772 /nfs/dbraw/zinc/52/97/72/582529772.db2.gz NVICXEJBMPZNIC-WPRPVWTQSA-N 0 0 210.277 0.305 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cncc(Cl)n1 ZINC000757146461 582530573 /nfs/dbraw/zinc/53/05/73/582530573.db2.gz QYJGFIUFLMHSBH-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)c1csc(Cl)n1 ZINC000757148249 582532239 /nfs/dbraw/zinc/53/22/39/582532239.db2.gz WSSZBGDPSFOHPR-RXMQYKEDSA-N 0 0 245.691 0.496 10 0 BCAERN C[C@@H]1O[C@]2(CCS(=O)(=O)C2)NCC1(C)C ZINC000757148388 582533083 /nfs/dbraw/zinc/53/30/83/582533083.db2.gz NDSHFBNHGBSNMV-WPRPVWTQSA-N 0 0 233.333 0.536 10 0 BCAERN CC1(C)CNC2(CNC2)O[C@]12CCOC2 ZINC000757151479 582536388 /nfs/dbraw/zinc/53/63/88/582536388.db2.gz ZNMINAPIHFSRDK-JTQLQIEISA-N 0 0 212.293 0.091 10 0 BCAERN [NH3+][C@@H](CS(=O)(=O)N1CCC1)c1ccncc1 ZINC000757153643 582538357 /nfs/dbraw/zinc/53/83/57/582538357.db2.gz PGPAAEFBVMLTED-JTQLQIEISA-N 0 0 241.316 0.117 10 0 BCAERN CC(C)Cc1nn2c(c1C(=O)[O-])C[NH2+]CC2 ZINC000757171564 582551204 /nfs/dbraw/zinc/55/12/04/582551204.db2.gz FVWUPDCLSHOBDD-UHFFFAOYSA-N 0 0 223.276 0.883 10 0 BCAERN CCc1nnsc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757186594 582555145 /nfs/dbraw/zinc/55/51/45/582555145.db2.gz ATRUBUZCQOTCBT-RITPCOANSA-N 0 0 227.289 0.488 10 0 BCAERN CCc1nnsc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757186597 582555353 /nfs/dbraw/zinc/55/53/53/582555353.db2.gz ATRUBUZCQOTCBT-WDSKDSINSA-N 0 0 227.289 0.488 10 0 BCAERN CCc1nnsc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757186592 582555426 /nfs/dbraw/zinc/55/54/26/582555426.db2.gz ATRUBUZCQOTCBT-PHDIDXHHSA-N 0 0 227.289 0.488 10 0 BCAERN Cn1nc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cc1C(F)F ZINC000757192026 582556500 /nfs/dbraw/zinc/55/65/00/582556500.db2.gz LNWZKCPRWRCVJT-RITPCOANSA-N 0 0 245.229 0.745 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1Cc1cccnc1 ZINC000757192519 582556941 /nfs/dbraw/zinc/55/69/41/582556941.db2.gz MHMBRSQWXMNCSG-ZJUUUORDSA-N 0 0 206.245 0.544 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cc[nH]c(=O)c1 ZINC000757194232 582558264 /nfs/dbraw/zinc/55/82/64/582558264.db2.gz WTQVBBVMYHZVAC-SFYZADRCSA-N 0 0 208.217 0.175 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cc[nH]c(=O)c1 ZINC000757194233 582558390 /nfs/dbraw/zinc/55/83/90/582558390.db2.gz WTQVBBVMYHZVAC-YUMQZZPRSA-N 0 0 208.217 0.175 10 0 BCAERN Cn1cncc1[C@H]1NCCc2nc[nH]c21 ZINC000400472628 582576470 /nfs/dbraw/zinc/57/64/70/582576470.db2.gz RMZRWJSRIKKFJD-SNVBAGLBSA-N 0 0 203.249 0.378 10 0 BCAERN CCOC(=O)c1ccnc(-c2nc[nH]n2)n1 ZINC000300761208 582579126 /nfs/dbraw/zinc/57/91/26/582579126.db2.gz WNUAUSSGPMBEPD-UHFFFAOYSA-N 0 0 219.204 0.438 10 0 BCAERN Cc1nc2n(n1)[C@@H](c1ccnn1C)CCN2 ZINC000236035874 582636912 /nfs/dbraw/zinc/63/69/12/582636912.db2.gz XKIZXGSNHCDJAM-SECBINFHSA-N 0 0 218.264 0.725 10 0 BCAERN Cn1cc([C@@H]2CCNc3c(N)cnn32)cn1 ZINC000236108305 582638662 /nfs/dbraw/zinc/63/86/62/582638662.db2.gz AESKYADEBQIQMH-VIFPVBQESA-N 0 0 218.264 0.604 10 0 BCAERN Cn1cncc1-c1nc(N)nc(Cl)n1 ZINC000236099726 582638731 /nfs/dbraw/zinc/63/87/31/582638731.db2.gz LIYPAQUXAACJIV-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN NC(=O)c1cnn2c1NC[C@@H]1CCC[C@H]12 ZINC000236253061 582643106 /nfs/dbraw/zinc/64/31/06/582643106.db2.gz TVUHLBWHDLTTRX-POYBYMJQSA-N 0 0 206.249 0.749 10 0 BCAERN NC(=O)C1CN(c2ccccc2C=O)C1 ZINC000306567431 582652880 /nfs/dbraw/zinc/65/28/80/582652880.db2.gz ZQRZDWQJZGWKNU-UHFFFAOYSA-N 0 0 204.229 0.421 10 0 BCAERN COc1cc(Cn2cc(N)cn2)sn1 ZINC000306679424 582654137 /nfs/dbraw/zinc/65/41/37/582654137.db2.gz HQACDGHSGPRWNE-UHFFFAOYSA-N 0 0 210.262 0.979 10 0 BCAERN OCC[C@@H]1CNc2nc(C(F)(F)F)nn2C1 ZINC000236494210 582657111 /nfs/dbraw/zinc/65/71/11/582657111.db2.gz YYVPMOJHUPCANU-RXMQYKEDSA-N 0 0 236.197 0.721 10 0 BCAERN O=Cc1cccnc1N1CCC[C@@H]1CO ZINC000236498032 582657336 /nfs/dbraw/zinc/65/73/36/582657336.db2.gz OCARVUNBIDPOHE-SNVBAGLBSA-N 0 0 206.245 0.855 10 0 BCAERN OCc1nc2n(n1)[C@@H]1CCCC[C@H]1CN2 ZINC000236526153 582658798 /nfs/dbraw/zinc/65/87/98/582658798.db2.gz PPSHZDYRJYNWRT-JGVFFNPUSA-N 0 0 208.265 0.927 10 0 BCAERN Nc1cn(C[C@@H]2CCCS2)c(=O)[nH]c1=O ZINC000258008547 582688139 /nfs/dbraw/zinc/68/81/39/582688139.db2.gz XNTHIFYLKNFVTQ-LURJTMIESA-N 0 0 227.289 0.427 10 0 BCAERN C[C@@H](O)CCN(C)C(=O)N1CCOCC1 ZINC000128305722 582712464 /nfs/dbraw/zinc/71/24/64/582712464.db2.gz QXPUKLWLQWTNKK-SECBINFHSA-N 0 0 216.281 0.141 10 0 BCAERN Nc1cn(Cc2cscn2)ccc1=O ZINC000725249738 582743204 /nfs/dbraw/zinc/74/32/04/582743204.db2.gz DVWXJLVMAOMILP-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN Nc1cccn(CCn2ccnc2)c1=O ZINC000386128662 582824246 /nfs/dbraw/zinc/82/42/46/582824246.db2.gz DOLUMUPAOINBFQ-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN COCC(=O)[C@@H](C)C(=O)[C@H]1CCOC1 ZINC000393674425 582858322 /nfs/dbraw/zinc/85/83/22/582858322.db2.gz RQFQPSOPUPYNNB-SFYZADRCSA-N 0 0 200.234 0.444 10 0 BCAERN CCN[C@@H](Cn1ccnc1)C(=O)OCC ZINC000045432037 582878125 /nfs/dbraw/zinc/87/81/25/582878125.db2.gz FCWVETSTWAAVMS-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CCN[C@@](C)(Cn1ccnc1)C(=O)OC ZINC000045432196 582878497 /nfs/dbraw/zinc/87/84/97/582878497.db2.gz RJJWQVRWHURALC-JTQLQIEISA-N 0 0 211.265 0.424 10 0 BCAERN CCc1nccn1CC[C@](C)([NH3+])C(=O)[O-] ZINC000045460396 582880068 /nfs/dbraw/zinc/88/00/68/582880068.db2.gz LJJDJDYOTFNUBB-JTQLQIEISA-N 0 0 211.265 0.638 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@H]2OC ZINC000393900167 582932395 /nfs/dbraw/zinc/93/23/95/582932395.db2.gz DRNPQGBBNBJRCL-WEDXCCLWSA-N 0 0 216.233 0.122 10 0 BCAERN [NH3+][C@H](CCn1ccnc1C1CC1)C(=O)[O-] ZINC000704214865 582941579 /nfs/dbraw/zinc/94/15/79/582941579.db2.gz YGKGESVQPIOJJN-MRVPVSSYSA-N 0 0 209.249 0.563 10 0 BCAERN COC(=O)[C@H](N)Cn1ccnc1C1CC1 ZINC000704212778 582941664 /nfs/dbraw/zinc/94/16/64/582941664.db2.gz KTTPHVVLTHVFRM-MRVPVSSYSA-N 0 0 209.249 0.261 10 0 BCAERN CC(C)S(=O)(=O)CCCn1ccc(N)n1 ZINC000706675902 582960448 /nfs/dbraw/zinc/96/04/48/582960448.db2.gz WZAXFKREJMSOMY-UHFFFAOYSA-N 0 0 231.321 0.679 10 0 BCAERN Nc1nn(CCO[C@H]2CCOC2)cc1Cl ZINC000706696795 582960764 /nfs/dbraw/zinc/96/07/64/582960764.db2.gz GEEUVEZKTNSTGW-ZETCQYMHSA-N 0 0 231.683 0.924 10 0 BCAERN Nc1cn(C[C@H]2CCCOC2)ccc1=O ZINC000708574412 582988063 /nfs/dbraw/zinc/98/80/63/582988063.db2.gz NQVSZHOZHIFJRS-SECBINFHSA-N 0 0 208.261 0.857 10 0 BCAERN O=C(N[C@H]1CCCC1(F)F)[C@H]1CNC(=O)C1 ZINC000398255733 583126289 /nfs/dbraw/zinc/12/62/89/583126289.db2.gz CJCKQZNLSSISRE-RQJHMYQMSA-N 0 0 232.230 0.427 10 0 BCAERN CC[C@@H]1CN(CC[C@@H]([NH3+])C(=O)[O-])C[C@H](CC)O1 ZINC000398578948 583143614 /nfs/dbraw/zinc/14/36/14/583143614.db2.gz HOOGMONMEMZUFS-OUAUKWLOSA-N 0 0 244.335 0.678 10 0 BCAERN Cc1cc(=O)n(Cc2cnsn2)cc1N ZINC000399867446 583213894 /nfs/dbraw/zinc/21/38/94/583213894.db2.gz XBGKQXLEERMKMU-UHFFFAOYSA-N 0 0 222.273 0.639 10 0 BCAERN Nc1ccn(CCCO[C@@H]2CCOC2)n1 ZINC000082452829 583594915 /nfs/dbraw/zinc/59/49/15/583594915.db2.gz OBAVBYXNZZHDAG-SECBINFHSA-N 0 0 211.265 0.661 10 0 BCAERN CCCCn1cnc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000145456181 583932365 /nfs/dbraw/zinc/93/23/65/583932365.db2.gz HJVCWUPFWMMXML-VIFPVBQESA-N 0 0 211.265 0.638 10 0 BCAERN CC[C@]1([C@H]2CCOC2)O[C@@H]1C(=O)OC ZINC000379508513 584203462 /nfs/dbraw/zinc/20/34/62/584203462.db2.gz OTQBHJGZGMBJBF-QXFUBDJGSA-N 0 0 200.234 0.744 10 0 BCAERN CCC/C=C/[C@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666305 584337340 /nfs/dbraw/zinc/33/73/40/584337340.db2.gz SRQISCIHIKKYAO-ZWNMCFTASA-N 0 0 249.314 0.943 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)NCCn1cc(C)cn1 ZINC000900744971 584348340 /nfs/dbraw/zinc/34/83/40/584348340.db2.gz HBCSLHFNDSGMNM-QWRGUYRKSA-N 0 0 239.319 0.715 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CC[C@@H](CCO)C1 ZINC000901144909 584390664 /nfs/dbraw/zinc/39/06/64/584390664.db2.gz WBFFMAAPVUOYMR-ADLDAWLNSA-N 0 0 213.277 0.154 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccnc(C)c1 ZINC000261014656 585024542 /nfs/dbraw/zinc/02/45/42/585024542.db2.gz YLUCJAUUJATMIR-UHFFFAOYSA-N 0 0 218.216 0.962 10 0 BCAERN O=S1(=O)CC[C@H](Cc2ccccc2)N1 ZINC000142296362 585030777 /nfs/dbraw/zinc/03/07/77/585030777.db2.gz HTUVCZTVVPLXQK-SNVBAGLBSA-N 0 0 211.286 0.921 10 0 BCAERN COCCCCOC(=O)[C@@H]1C[C@@H]1C(=O)OC ZINC000103334622 585095492 /nfs/dbraw/zinc/09/54/92/585095492.db2.gz WNTYSCPJHKAZLG-DTWKUNHWSA-N 0 0 230.260 0.765 10 0 BCAERN COC[C@H](C)C(=O)OC[C@H]1CCCO1 ZINC000103552391 585336041 /nfs/dbraw/zinc/33/60/41/585336041.db2.gz QZKGMMTZWJLGLT-DTWKUNHWSA-N 0 0 202.250 0.991 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)CCCO ZINC000300879534 585702558 /nfs/dbraw/zinc/70/25/58/585702558.db2.gz YZELDJGMLIKGDN-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN O=C(/C=C\C1CC1)N1CCOC[C@@H]1c1nc[nH]n1 ZINC000793508845 586021126 /nfs/dbraw/zinc/02/11/26/586021126.db2.gz MVONORNBGPMHNB-UMBAGQNISA-N 0 0 248.286 0.671 10 0 BCAERN COC[C@@H](C)n1nnc2c1ncnc2N ZINC000757564215 586254363 /nfs/dbraw/zinc/25/43/63/586254363.db2.gz CLCKWSYMXYJHHG-RXMQYKEDSA-N 0 0 208.225 0.011 10 0 BCAERN COC[C@@H](C)C(=O)OCC1(C)COC1 ZINC000103671413 586294219 /nfs/dbraw/zinc/29/42/19/586294219.db2.gz FSSGXCZAXNZOGA-MRVPVSSYSA-N 0 0 202.250 0.849 10 0 BCAERN Cn1nncc1[C@H]1CCCn2nc(N)cc21 ZINC000757567023 586306235 /nfs/dbraw/zinc/30/62/35/586306235.db2.gz MXSUVKFCYLACKL-ZETCQYMHSA-N 0 0 218.264 0.520 10 0 BCAERN C[C@@H](CCO)n1nnc2c1nc[nH]c2=S ZINC000757566930 586306349 /nfs/dbraw/zinc/30/63/49/586306349.db2.gz HFSAFCZHIBGKAP-YFKPBYRVSA-N 0 0 225.277 0.453 10 0 BCAERN CCNc1nc(CCO)nc2[nH]ccc21 ZINC000757568145 586336685 /nfs/dbraw/zinc/33/66/85/586336685.db2.gz PAGALSRNUJVUML-UHFFFAOYSA-N 0 0 206.249 0.876 10 0 BCAERN COC(Cn1nnc2c1ncnc2Cl)OC ZINC000757570300 586381409 /nfs/dbraw/zinc/38/14/09/586381409.db2.gz WJRIOPQGTHCHDY-UHFFFAOYSA-N 0 0 243.654 0.494 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1CCCn2nnnc21 ZINC000756957720 586420987 /nfs/dbraw/zinc/42/09/87/586420987.db2.gz KTOXMEMKVHBOTF-ZETCQYMHSA-N 0 0 224.264 0.892 10 0 BCAERN C/C=C/C(=O)N(C)[C@H]1CC[S@](=N)(=O)C1 ZINC000757056999 586423726 /nfs/dbraw/zinc/42/37/26/586423726.db2.gz LYSJSWDMFZIHCH-VJJPRRGKSA-N 0 0 216.306 0.840 10 0 BCAERN CC[C@@H](COC)NC(=S)NCCF ZINC000757131906 586426570 /nfs/dbraw/zinc/42/65/70/586426570.db2.gz PFLQPSATKQZPHG-ZETCQYMHSA-N 0 0 208.302 0.845 10 0 BCAERN COC[C@@H](C)CNC(=S)NCCF ZINC000757133550 586426799 /nfs/dbraw/zinc/42/67/99/586426799.db2.gz SFPJKUUTDWQYPH-ZETCQYMHSA-N 0 0 208.302 0.703 10 0 BCAERN COC[C@H](C)Nc1cnn(CCOCCO)c1 ZINC000757135134 586426912 /nfs/dbraw/zinc/42/69/12/586426912.db2.gz DMOOWTYEZPDTLM-JTQLQIEISA-N 0 0 243.307 0.339 10 0 BCAERN OC[C@H]1COCC2(CCSCC2)O1 ZINC000757137093 586426924 /nfs/dbraw/zinc/42/69/24/586426924.db2.gz JHFRVISHPVLFSS-QMMMGPOBSA-N 0 0 204.291 0.660 10 0 BCAERN COC[C@H](C)CNC(=S)NCCF ZINC000757133546 586427097 /nfs/dbraw/zinc/42/70/97/586427097.db2.gz SFPJKUUTDWQYPH-SSDOTTSWSA-N 0 0 208.302 0.703 10 0 BCAERN COC[C@@H](C)Nc1cnn(CCOCCO)c1 ZINC000757135136 586427174 /nfs/dbraw/zinc/42/71/74/586427174.db2.gz DMOOWTYEZPDTLM-SNVBAGLBSA-N 0 0 243.307 0.339 10 0 BCAERN Cc1ccc(N)c(N2CC[C@H]2C(N)=O)c1 ZINC000757140323 586427723 /nfs/dbraw/zinc/42/77/23/586427723.db2.gz BEXCEYLKZAAQMK-VIFPVBQESA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@@H]1CC[N@@H+]1CCCCCC(=O)[O-] ZINC000757144141 586428340 /nfs/dbraw/zinc/42/83/40/586428340.db2.gz ITKANOPFAWCOOU-QMMMGPOBSA-N 0 0 214.265 0.191 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1csc(C=O)c1 ZINC000757154547 586430243 /nfs/dbraw/zinc/43/02/43/586430243.db2.gz YWDOIAASSUJJPN-SECBINFHSA-N 0 0 224.285 0.620 10 0 BCAERN Cn1nc(C(=O)[O-])cc1C[NH2+]CC1CC1 ZINC000757180224 586433557 /nfs/dbraw/zinc/43/35/57/586433557.db2.gz XIAANKCHPXHNQY-UHFFFAOYSA-N 0 0 209.249 0.618 10 0 BCAERN [NH3+][C@]1(c2noc(CCC(=O)[O-])n2)CCSC1 ZINC000757182449 586433682 /nfs/dbraw/zinc/43/36/82/586433682.db2.gz IXXHZNKITLUPFK-SECBINFHSA-N 0 0 243.288 0.378 10 0 BCAERN COC(=O)c1cc(CNCCF)n(C)n1 ZINC000757180062 586433747 /nfs/dbraw/zinc/43/37/47/586433747.db2.gz SGWSUOUYSCGRRM-UHFFFAOYSA-N 0 0 215.228 0.266 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c(C)n1 ZINC000757187467 586434613 /nfs/dbraw/zinc/43/46/13/586434613.db2.gz DRBWTSOAQDNNKV-RKDXNWHRSA-N 0 0 223.276 0.599 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c(C)n1 ZINC000757187457 586434730 /nfs/dbraw/zinc/43/47/30/586434730.db2.gz DRBWTSOAQDNNKV-IUCAKERBSA-N 0 0 223.276 0.599 10 0 BCAERN COCc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])no1 ZINC000757191340 586435608 /nfs/dbraw/zinc/43/56/08/586435608.db2.gz KGIVZGIEWURVSO-YUMQZZPRSA-N 0 0 226.232 0.209 10 0 BCAERN CCc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])n(C)n1 ZINC000757192801 586436046 /nfs/dbraw/zinc/43/60/46/586436046.db2.gz OBNUXTGLVJFPIY-RKDXNWHRSA-N 0 0 223.276 0.370 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193330 586436242 /nfs/dbraw/zinc/43/62/42/586436242.db2.gz ZNWCGQQRWHJBQA-HGQQYVGVSA-N 0 0 227.304 0.966 10 0 BCAERN Cc1nn(-c2cccnn2)cc1C(N)=O ZINC000757195592 586436349 /nfs/dbraw/zinc/43/63/49/586436349.db2.gz IGBOHURMULBQHV-UHFFFAOYSA-N 0 0 203.205 0.070 10 0 BCAERN O=C([O-])[C@H]1CC[C@H](C2CCOCC2)[NH2+]C1 ZINC000757210982 586436970 /nfs/dbraw/zinc/43/69/70/586436970.db2.gz IHOASUKLNNOKIJ-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN [NH3+][C@@H]1CC[NH2+]C[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000757209011 586438042 /nfs/dbraw/zinc/43/80/42/586438042.db2.gz BQZAKUKNPBPDHE-WDEREUQCSA-N 0 0 220.272 0.789 10 0 BCAERN CC1(C)C[C@]2(CCO[C@H]2CS(N)(=O)=O)CO1 ZINC000757209315 586438567 /nfs/dbraw/zinc/43/85/67/586438567.db2.gz IPMFKUMBNPUYOB-WCBMZHEXSA-N 0 0 249.332 0.249 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)cn1 ZINC000757233177 586443174 /nfs/dbraw/zinc/44/31/74/586443174.db2.gz JUOPKSIJPMSSMO-IUCAKERBSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@@H]2CC[NH2+][C@@H](C(=O)[O-])C2)cn1 ZINC000757230055 586443341 /nfs/dbraw/zinc/44/33/41/586443341.db2.gz FZZKBNFYRHMUEH-PSASIEDQSA-N 0 0 223.276 0.823 10 0 BCAERN CCn1cc([C@H]2C[NH2+]CC[C@H]2C(=O)[O-])cn1 ZINC000757234080 586443460 /nfs/dbraw/zinc/44/34/60/586443460.db2.gz KJVXLOPQBMEWED-NXEZZACHSA-N 0 0 223.276 0.681 10 0 BCAERN CC[C@@H](CO)n1nnc2c1nc[nH]c2=S ZINC000757565835 586461645 /nfs/dbraw/zinc/46/16/45/586461645.db2.gz BQUSBWSFDTTWOY-YFKPBYRVSA-N 0 0 225.277 0.453 10 0 BCAERN CCOCCn1nnc2c1ncnc2Cl ZINC000757565844 586461820 /nfs/dbraw/zinc/46/18/20/586461820.db2.gz IKYUKMZAFRFCNM-UHFFFAOYSA-N 0 0 227.655 0.911 10 0 BCAERN COC[C@H](C)Cn1nnc2c1nc[nH]c2=S ZINC000757568882 586462101 /nfs/dbraw/zinc/46/21/01/586462101.db2.gz PWRLAKJDMZZYON-ZCFIWIBFSA-N 0 0 239.304 0.793 10 0 BCAERN O=C1OCC[C@H]1N1CCC[C@@H](n2cncn2)C1 ZINC000105898545 588229372 /nfs/dbraw/zinc/22/93/72/588229372.db2.gz RHYWHRZJRMQYJV-NXEZZACHSA-N 0 0 236.275 0.231 10 0 BCAERN COC(=O)N[C@H](C(=O)N[C@@H]1C[C@@H]1C)C(C)C ZINC000108796161 588484884 /nfs/dbraw/zinc/48/48/84/588484884.db2.gz JILYHVXGQWGYGO-YIZRAAEISA-N 0 0 228.292 0.892 10 0 BCAERN COC(=O)N[C@H](C(=O)N[C@H]1C[C@H]1C)C(C)C ZINC000108796152 588484921 /nfs/dbraw/zinc/48/49/21/588484921.db2.gz JILYHVXGQWGYGO-VGMNWLOBSA-N 0 0 228.292 0.892 10 0 BCAERN CO[C@H](C)CC(=O)NCCn1cc(C)cn1 ZINC000117814924 589128765 /nfs/dbraw/zinc/12/87/65/589128765.db2.gz LHHSNMZLJUMFKY-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCC1(COC(=O)[C@H]2C[C@H]2C(=O)OC)COC1 ZINC000118987370 589226491 /nfs/dbraw/zinc/22/64/91/589226491.db2.gz XCJMOPJCXIABTB-BDAKNGLRSA-N 0 0 242.271 0.765 10 0 BCAERN CC[C@@](C)(O)CN(C)CCS(C)(=O)=O ZINC000119427040 589283380 /nfs/dbraw/zinc/28/33/80/589283380.db2.gz KVDVHSNHYVXAHG-SECBINFHSA-N 0 0 223.338 0.124 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CCC(C)=O ZINC000120538017 589433707 /nfs/dbraw/zinc/43/37/07/589433707.db2.gz IVDSGJZRUQHCQR-JTQLQIEISA-N 0 0 213.277 0.993 10 0 BCAERN CNC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C ZINC000207836466 589607350 /nfs/dbraw/zinc/60/73/50/589607350.db2.gz GXHXEIACYQODEF-ZETCQYMHSA-N 0 0 214.265 0.742 10 0 BCAERN CCN1CCO[C@H](CNC(=O)OC)C1 ZINC000123893523 589850170 /nfs/dbraw/zinc/85/01/70/589850170.db2.gz MQMBITUVBLADBA-MRVPVSSYSA-N 0 0 202.254 0.063 10 0 BCAERN Cc1nc(COC(=O)[C@H]2CC[C@H](C)O2)no1 ZINC000124130024 589948988 /nfs/dbraw/zinc/94/89/88/589948988.db2.gz FWCZLAMUVLMAJM-POYBYMJQSA-N 0 0 226.232 0.989 10 0 BCAERN CC(=O)NCCCOC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124393937 589984288 /nfs/dbraw/zinc/98/42/88/589984288.db2.gz YDMJLLIRWCQWQC-PSASIEDQSA-N 0 0 229.276 0.623 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)O[C@@H]2CCOC2)O1 ZINC000124525317 590046177 /nfs/dbraw/zinc/04/61/77/590046177.db2.gz MZXVSELJXISFPN-IWSPIJDZSA-N 0 0 200.234 0.886 10 0 BCAERN NC(=O)c1cnn(-c2cncc(C=O)c2)c1 ZINC000125001773 590112135 /nfs/dbraw/zinc/11/21/35/590112135.db2.gz HSIVAINLHFCKBZ-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)NC[C@H](C)O ZINC000126777302 590443523 /nfs/dbraw/zinc/44/35/23/590443523.db2.gz XVULWZFVCQPFEH-DTWKUNHWSA-N 0 0 246.307 0.254 10 0 BCAERN CC(C)OC(=O)NC[C@H]1CN(C)CCN1C ZINC000127421551 590655185 /nfs/dbraw/zinc/65/51/85/590655185.db2.gz RTZPUTBLSBKJAA-JTQLQIEISA-N 0 0 229.324 0.367 10 0 BCAERN CCN(CC)C(=O)CNC(=O)OC(C)C ZINC000127750094 590767937 /nfs/dbraw/zinc/76/79/37/590767937.db2.gz GSXURTZEHWJOAM-UHFFFAOYSA-N 0 0 216.281 0.989 10 0 BCAERN COC[C@H](C)C(=O)OCCN1CCSCC1 ZINC000127911848 590842023 /nfs/dbraw/zinc/84/20/23/590842023.db2.gz GNSBDBDEPARMBB-JTQLQIEISA-N 0 0 247.360 0.861 10 0 BCAERN COC[C@@H](C)C(=O)NN1CCCCC1 ZINC000128395605 591018231 /nfs/dbraw/zinc/01/82/31/591018231.db2.gz MKQKUZDNWOJMDA-SECBINFHSA-N 0 0 200.282 0.786 10 0 BCAERN Cn1nncc1[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1 ZINC000128811015 591164239 /nfs/dbraw/zinc/16/42/39/591164239.db2.gz KWTFNBWDHDTIDU-NKWVEPMBSA-N 0 0 210.237 0.083 10 0 BCAERN O=C(n1ccnc1)N1CCC(CO)CC1 ZINC000129924055 591421555 /nfs/dbraw/zinc/42/15/55/591421555.db2.gz YFXGRUZSHHXESR-UHFFFAOYSA-N 0 0 209.249 0.556 10 0 BCAERN CC(C)C[C@H](N)c1nc(N2CCOCC2)no1 ZINC000130227565 591448432 /nfs/dbraw/zinc/44/84/32/591448432.db2.gz XENJISVPSXLFJL-VIFPVBQESA-N 0 0 240.307 0.952 10 0 BCAERN C[C@@H](O)c1ccc(N2CCO[C@H](CO)C2)nc1 ZINC000213300245 591460680 /nfs/dbraw/zinc/46/06/80/591460680.db2.gz VOGSAFQLFBKMFR-KOLCDFICSA-N 0 0 238.287 0.332 10 0 BCAERN Cc1cccnc1-c1noc([C@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000131733977 591649821 /nfs/dbraw/zinc/64/98/21/591649821.db2.gz JZHBWBDCVPOYLX-RKDXNWHRSA-N 0 0 246.270 0.835 10 0 BCAERN CC(C)CNC(=O)Cn1ccc([C@H](C)O)n1 ZINC000133721640 591851768 /nfs/dbraw/zinc/85/17/68/591851768.db2.gz CKPNLHFEQJMMNJ-VIFPVBQESA-N 0 0 225.292 0.709 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)N(C)C2CC2)n1 ZINC000133738979 591852586 /nfs/dbraw/zinc/85/25/86/591852586.db2.gz HDHSTLMPGHVIGV-QMMMGPOBSA-N 0 0 223.276 0.557 10 0 BCAERN COC[C@H](C)C(=O)N1CCC(OC(C)=O)CC1 ZINC000134059732 591879349 /nfs/dbraw/zinc/87/93/49/591879349.db2.gz PZCBGKPKNRONQN-VIFPVBQESA-N 0 0 243.303 0.823 10 0 BCAERN CC(C)CONC[C@@H](O)COC(C)C ZINC000134325891 591919466 /nfs/dbraw/zinc/91/94/66/591919466.db2.gz FFAVGFZADUFVJG-SNVBAGLBSA-N 0 0 205.298 0.950 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](CCO)COC ZINC000300704508 592517044 /nfs/dbraw/zinc/51/70/44/592517044.db2.gz YTNZPTMQHATZJE-VWYCJHECSA-N 0 0 245.319 0.315 10 0 BCAERN CCN(CCOCCO)C(=O)N1CCCCC1 ZINC000302440637 592548681 /nfs/dbraw/zinc/54/86/81/592548681.db2.gz UJHIXZCAFZHJEV-UHFFFAOYSA-N 0 0 244.335 0.923 10 0 BCAERN COC(=O)N[C@@H]1C[C@H](C)CN(C(=O)OC)C1 ZINC000108165518 592705660 /nfs/dbraw/zinc/70/56/60/592705660.db2.gz RUMYSEWGINECNB-JGVFFNPUSA-N 0 0 230.264 0.819 10 0 BCAERN O=C(Oc1cccc(F)c1)[C@H]1CNC(=O)C1 ZINC000194760980 634406463 /nfs/dbraw/zinc/40/64/63/634406463.db2.gz SIVJFSGMVASECI-SSDOTTSWSA-N 0 0 223.203 0.867 10 0 BCAERN COc1ccc(OC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000194761177 634407155 /nfs/dbraw/zinc/40/71/55/634407155.db2.gz QAJIRZHXNOARLV-MRVPVSSYSA-N 0 0 235.239 0.737 10 0 BCAERN O=C(Oc1ccc(F)cc1)[C@@H]1CNC(=O)C1 ZINC000194760706 634407332 /nfs/dbraw/zinc/40/73/32/634407332.db2.gz BDCHOTJHIYVERX-ZETCQYMHSA-N 0 0 223.203 0.867 10 0 BCAERN C[C@H]1COCCN1C(=O)NCC[C@H]1CCOC1 ZINC000332888589 634424083 /nfs/dbraw/zinc/42/40/83/634424083.db2.gz KNLMLDAALHYKSP-QWRGUYRKSA-N 0 0 242.319 0.843 10 0 BCAERN CC[C@@H]1CN(C(=O)N2CCOCC2)C[C@@H]1O ZINC000334180108 634454154 /nfs/dbraw/zinc/45/41/54/634454154.db2.gz DIGCJSPWPSORJK-ZJUUUORDSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@@H](O)C[C@@H]1CCCN1C(=O)N1CCOCC1 ZINC000093467819 634548529 /nfs/dbraw/zinc/54/85/29/634548529.db2.gz KSTOJDZELMKHIY-MNOVXSKESA-N 0 0 242.319 0.674 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nnc(C)[nH]2)C[C@H]1C ZINC000310116235 634586361 /nfs/dbraw/zinc/58/63/61/634586361.db2.gz HCMITQJLVBKYSW-APPZFPTMSA-N 0 0 238.291 0.354 10 0 BCAERN COc1cc(OC)nc(N[C@H](C)[C@@H](C)O)n1 ZINC000336684900 635219932 /nfs/dbraw/zinc/21/99/32/635219932.db2.gz IDNQFPCOBKOWPL-RNFRBKRXSA-N 0 0 227.264 0.097 10 0 BCAERN C[C@H](O)C1CCN(C(=O)n2ccnc2)CC1 ZINC000225824375 635419264 /nfs/dbraw/zinc/41/92/64/635419264.db2.gz DSJLHTCAJTUKSH-VIFPVBQESA-N 0 0 223.276 0.944 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)C(F)F ZINC000226404956 635434057 /nfs/dbraw/zinc/43/40/57/635434057.db2.gz IRUQTORWWRKENU-BQBZGAKWSA-N 0 0 207.220 0.919 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(C)(C)OC)C[C@@H]1C ZINC000228303396 635459127 /nfs/dbraw/zinc/45/91/27/635459127.db2.gz HPJQOWDYLURRBK-DTWKUNHWSA-N 0 0 243.303 0.679 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@H](C)OC)C[C@@H]1C ZINC000228260102 635459617 /nfs/dbraw/zinc/45/96/17/635459617.db2.gz WQOHPEWSKZZRRS-XHNCKOQMSA-N 0 0 229.276 0.289 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCC[C@H]1CO ZINC000234128653 635549238 /nfs/dbraw/zinc/54/92/38/635549238.db2.gz SGCBCRAYZKXESW-HBNTYKKESA-N 0 0 227.304 0.785 10 0 BCAERN NCc1nc(CN2CCC(F)(F)C2)no1 ZINC000313367718 631236099 /nfs/dbraw/zinc/23/60/99/631236099.db2.gz TYLSCFNUVGZWSM-UHFFFAOYSA-N 0 0 218.207 0.369 10 0 BCAERN CCCc1cc2[nH]c(=O)c(OC)cn2n1 ZINC000379823127 631243293 /nfs/dbraw/zinc/24/32/93/631243293.db2.gz VDUNOOJZJLDUSR-UHFFFAOYSA-N 0 0 207.233 0.984 10 0 BCAERN CSCCC(=O)N(C)[C@@H](C)C(N)=O ZINC000308306421 631279275 /nfs/dbraw/zinc/27/92/75/631279275.db2.gz OGQYUNUCCFYWRM-LURJTMIESA-N 0 0 204.295 0.072 10 0 BCAERN CSCCOC(=O)[C@@H]1CCC(=O)O1 ZINC000308306925 631279713 /nfs/dbraw/zinc/27/97/13/631279713.db2.gz OMPVBXQXDRGEFJ-LURJTMIESA-N 0 0 204.247 0.598 10 0 BCAERN COCCOC(=O)NCC(=O)C(C)C ZINC000308501263 631400281 /nfs/dbraw/zinc/40/02/81/631400281.db2.gz GQTNYHROJFZSEW-UHFFFAOYSA-N 0 0 203.238 0.584 10 0 BCAERN C[NH+](C)CC(C)(C)NC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000308579354 631433804 /nfs/dbraw/zinc/43/38/04/631433804.db2.gz QYHARGQTRDHVDX-JGVFFNPUSA-N 0 0 228.292 0.164 10 0 BCAERN CC(C)C1(O)CN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000088141938 631487592 /nfs/dbraw/zinc/48/75/92/631487592.db2.gz QCLSDMAXSZQXLU-NXEZZACHSA-N 0 0 227.304 0.783 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCOC2)C[C@@H]1C ZINC000094818197 631580313 /nfs/dbraw/zinc/58/03/13/631580313.db2.gz OZKGJBREQRYPED-IVZWLZJFSA-N 0 0 241.287 0.290 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C2CC2)C[C@H]1C ZINC000094818674 631580738 /nfs/dbraw/zinc/58/07/38/631580738.db2.gz XLMSVHFOPKBFLC-APPZFPTMSA-N 0 0 211.261 0.664 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)CCC(C)=O)C[C@H]1C ZINC000094895793 631581701 /nfs/dbraw/zinc/58/17/01/631581701.db2.gz BEPIHXBGIBLFDT-SCZZXKLOSA-N 0 0 241.287 0.623 10 0 BCAERN O=C(c1ccc(F)cc1)N1CCOC[C@@H]1CO ZINC000096644822 631652325 /nfs/dbraw/zinc/65/23/25/631652325.db2.gz YHVREWJTEJFKOZ-NSHDSACASA-N 0 0 239.246 0.659 10 0 BCAERN COC[C@H](C)COC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000249041056 635687811 /nfs/dbraw/zinc/68/78/11/635687811.db2.gz VANSGJNCMVZLCG-DJLDLDEBSA-N 0 0 230.260 0.621 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cncc2ncnn21 ZINC000309042500 631824654 /nfs/dbraw/zinc/82/46/54/631824654.db2.gz LZEUEHILDZKGJR-NKWVEPMBSA-N 0 0 207.237 0.306 10 0 BCAERN CCN[C@H](Cn1nc(C)nc1C)C(=O)OC ZINC000045459557 631837301 /nfs/dbraw/zinc/83/73/01/631837301.db2.gz GXTOLTUAZDARBI-SECBINFHSA-N 0 0 226.280 0.046 10 0 BCAERN CC(C)CCNC(=O)Cn1ccc(N)n1 ZINC000049284320 631870214 /nfs/dbraw/zinc/87/02/14/631870214.db2.gz JDDSORWGXDGLTG-UHFFFAOYSA-N 0 0 210.281 0.628 10 0 BCAERN CNS(=O)(=O)c1ccccc1C(=O)N(C)C ZINC000034397850 631894812 /nfs/dbraw/zinc/89/48/12/631894812.db2.gz LTFONCXAYXNMNX-UHFFFAOYSA-N 0 0 242.300 0.297 10 0 BCAERN CCC(=O)CCN1CCS(=O)(=O)[C@@H](C)[C@@H]1C ZINC000190240660 631971850 /nfs/dbraw/zinc/97/18/50/631971850.db2.gz KUZXBMBRUJDXCH-UWVGGRQHSA-N 0 0 247.360 0.863 10 0 BCAERN COC(=O)N1CC(NC(=O)N[C@H](C)C(C)C)C1 ZINC000178649152 631990645 /nfs/dbraw/zinc/99/06/45/631990645.db2.gz UJKRKCNYBDKMMZ-MRVPVSSYSA-N 0 0 243.307 0.781 10 0 BCAERN CN[C@H](Cn1nc(C)c(Cl)c1C)C(=O)OC ZINC000050588163 632029986 /nfs/dbraw/zinc/02/99/86/632029986.db2.gz JAURRYTZUONUMQ-MRVPVSSYSA-N 0 0 245.710 0.914 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@H]([NH3+])CC(=O)[O-] ZINC000059161593 635708547 /nfs/dbraw/zinc/70/85/47/635708547.db2.gz WXLFXYHUIHDMMU-RNFRBKRXSA-N 0 0 232.280 0.702 10 0 BCAERN CCCn1cc(NC(=O)[C@H]2COCCN2)cn1 ZINC000237040995 635718565 /nfs/dbraw/zinc/71/85/65/635718565.db2.gz NVIALSFPXSDGAX-SNVBAGLBSA-N 0 0 238.291 0.220 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2C[NH+]3CCC2CC3)n(C)n1 ZINC000222554712 635731376 /nfs/dbraw/zinc/73/13/76/635731376.db2.gz OPHKMPYPUPCUFU-LLVKDONJSA-N 0 0 248.330 0.553 10 0 BCAERN COC(=O)[C@@H]1CCN(C(=O)n2ccnc2)C1 ZINC000108280292 635766220 /nfs/dbraw/zinc/76/62/20/635766220.db2.gz FUHSJXOUISCDTK-MRVPVSSYSA-N 0 0 223.232 0.346 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC[C@H]1C1CCOCC1 ZINC000082371665 635816602 /nfs/dbraw/zinc/81/66/02/635816602.db2.gz LWCCURDLJHQGPQ-VHSXEESVSA-N 0 0 213.277 0.723 10 0 BCAERN COC(=O)c1cncc(N[C@H](C)[C@@H](C)O)n1 ZINC000309485524 632419003 /nfs/dbraw/zinc/41/90/03/632419003.db2.gz VIJKICGSNFCYCC-RNFRBKRXSA-N 0 0 225.248 0.444 10 0 BCAERN NC(=O)c1cc(Cl)nnc1N[C@@H]1C[C@H]1CO ZINC000309594132 632553869 /nfs/dbraw/zinc/55/38/69/632553869.db2.gz TYIDFULNYLPAJY-UJURSFKZSA-N 0 0 242.666 0.022 10 0 BCAERN COc1cncc(NCC2(C)COC2)n1 ZINC000308969203 632599791 /nfs/dbraw/zinc/59/97/91/632599791.db2.gz XZOQEBMNPKXUPL-UHFFFAOYSA-N 0 0 209.249 0.934 10 0 BCAERN CC(C)OC(=O)N(C)Cc1nncn1C ZINC000309039443 632621320 /nfs/dbraw/zinc/62/13/20/632621320.db2.gz IRWQWLPLSNEFOI-UHFFFAOYSA-N 0 0 212.253 0.792 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1nccn2cnnc12 ZINC000309051035 632630632 /nfs/dbraw/zinc/63/06/32/632630632.db2.gz RCQXWZKJDAUCGN-NKWVEPMBSA-N 0 0 207.237 0.306 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NNC(=O)N(C)C ZINC000190652404 632666774 /nfs/dbraw/zinc/66/67/74/632666774.db2.gz MEXHARCWVZTVQG-HTQZYQBOSA-N 0 0 229.280 0.104 10 0 BCAERN CN(Cc1nncn1C)C(=O)N1CCCCC1 ZINC000310346394 632725531 /nfs/dbraw/zinc/72/55/31/632725531.db2.gz FJBVXTYTUPSCAU-UHFFFAOYSA-N 0 0 237.307 0.853 10 0 BCAERN O=C(/C=C\c1ccccc1)N1CCOC[C@@H]1CO ZINC000310594048 632759657 /nfs/dbraw/zinc/75/96/57/632759657.db2.gz WKUMGACTTBVYPM-FWWRYZNZSA-N 0 0 247.294 0.920 10 0 BCAERN CC[NH2+][C@H](Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928142 632765849 /nfs/dbraw/zinc/76/58/49/632765849.db2.gz CTTULOJMAQPMIS-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN C[C@]1(COC(=O)[C@@H]2CNC(=O)C2)CCCO1 ZINC000177237478 632790707 /nfs/dbraw/zinc/79/07/07/632790707.db2.gz CHSDJBLTHPQLFD-GZMMTYOYSA-N 0 0 227.260 0.235 10 0 BCAERN Cc1nc(F)ccc1C[NH2+][C@@H]1C[C@H]1CO ZINC000309201262 632803646 /nfs/dbraw/zinc/80/36/46/632803646.db2.gz RGZIXUFBIFZBOM-VHSXEESVSA-N 0 0 210.252 1.000 10 0 BCAERN O=C(OCC[C@H]1CCCO1)[C@H]1CNC(=O)C1 ZINC000177922843 632906996 /nfs/dbraw/zinc/90/69/96/632906996.db2.gz NSZZEQLTPZSJNI-RKDXNWHRSA-N 0 0 227.260 0.235 10 0 BCAERN OC[C@@H](O)CSCOCC(F)(F)F ZINC000236495947 632949580 /nfs/dbraw/zinc/94/95/80/632949580.db2.gz DSBCOARUCPWYCV-RXMQYKEDSA-N 0 0 220.212 0.609 10 0 BCAERN O=C(c1ccc(Cl)o1)N1CCOC[C@@H]1CO ZINC000159155148 632952740 /nfs/dbraw/zinc/95/27/40/632952740.db2.gz NGHGGGSBMVOYAZ-ZETCQYMHSA-N 0 0 245.662 0.766 10 0 BCAERN O=C(c1cccnc1F)N1CCOC[C@H]1CO ZINC000236516167 632956646 /nfs/dbraw/zinc/95/66/46/632956646.db2.gz RUVAUGITUYAJTN-MRVPVSSYSA-N 0 0 240.234 0.054 10 0 BCAERN CCn1cc(CN2CCOC[C@H]2CO)cn1 ZINC000159289440 632958213 /nfs/dbraw/zinc/95/82/13/632958213.db2.gz HQOYDLRTHIBBHZ-LLVKDONJSA-N 0 0 225.292 0.096 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)CCCCO ZINC000092173606 633050352 /nfs/dbraw/zinc/05/03/52/633050352.db2.gz QLRZGYRUFZREKX-SNVBAGLBSA-N 0 0 242.319 0.228 10 0 BCAERN COC(=O)c1cnc(N[C@H](C)[C@H](C)O)nc1 ZINC000309458124 633090478 /nfs/dbraw/zinc/09/04/78/633090478.db2.gz NCSKGVSPLZLMOJ-RQJHMYQMSA-N 0 0 225.248 0.444 10 0 BCAERN Cc1nn([C@H](C)C(=O)NC2CC2)cc1N ZINC000704847861 633092578 /nfs/dbraw/zinc/09/25/78/633092578.db2.gz JTZAJPVSVOWXQL-SSDOTTSWSA-N 0 0 208.265 0.613 10 0 BCAERN Cc1cnn(CCn2ncc(N)c2C)c1 ZINC000704869614 633092596 /nfs/dbraw/zinc/09/25/96/633092596.db2.gz WXXGAYVPFITQQU-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN COC(=O)c1cncnc1NC1CC(OC)C1 ZINC000304145291 635937490 /nfs/dbraw/zinc/93/74/90/635937490.db2.gz DGGPTNNKWBFUIP-UHFFFAOYSA-N 0 0 237.259 0.853 10 0 BCAERN CCCCCn1nnc2c1ncnc2N ZINC000034076693 636011985 /nfs/dbraw/zinc/01/19/85/636011985.db2.gz AUZSTSQSXSVSIH-UHFFFAOYSA-N 0 0 206.253 0.994 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C(F)F ZINC000307050146 635980629 /nfs/dbraw/zinc/98/06/29/635980629.db2.gz QTQMULYPIBODSB-UHNVWZDZSA-N 0 0 206.192 0.035 10 0 BCAERN CC(C)(F)C(=O)N[C@@H]1CCCNC1=O ZINC000307038041 635981729 /nfs/dbraw/zinc/98/17/29/635981729.db2.gz GSPXFWCCRKMCKZ-ZCFIWIBFSA-N 0 0 202.229 0.129 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)(F)F)C[C@H]1C ZINC000328451819 633765081 /nfs/dbraw/zinc/76/50/81/633765081.db2.gz DHANAQPWFUFJCM-RQJHMYQMSA-N 0 0 235.230 0.909 10 0 BCAERN CC(F)(F)CC(=O)N1CCOC[C@@H]1CO ZINC000328460653 633766956 /nfs/dbraw/zinc/76/69/56/633766956.db2.gz HBSAWDKKKRYKNH-ZETCQYMHSA-N 0 0 223.219 0.251 10 0 BCAERN COCCOC(=O)N1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000310155509 634081187 /nfs/dbraw/zinc/08/11/87/634081187.db2.gz KCSYPSBIKFTOFU-BDAKNGLRSA-N 0 0 245.275 0.510 10 0 BCAERN CCCCN1CCOC[C@H]1C(=O)OCCOC ZINC000194202815 634309792 /nfs/dbraw/zinc/30/97/92/634309792.db2.gz HGFOJIRFVYOUNQ-NSHDSACASA-N 0 0 245.319 0.677 10 0 BCAERN Cc1nc(NC[C@H]2CN(C)CCO2)cc(=O)[nH]1 ZINC000162745280 634331723 /nfs/dbraw/zinc/33/17/23/634331723.db2.gz CSOYTVLJXVMCEF-VIFPVBQESA-N 0 0 238.291 0.233 10 0 BCAERN CN(C(=O)N1CCOCC1)[C@@H]1CCC[C@H]1O ZINC000336627793 635185765 /nfs/dbraw/zinc/18/57/65/635185765.db2.gz BDXDFCKZNRZVRI-NXEZZACHSA-N 0 0 228.292 0.284 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ccnc(N(C)C)n1 ZINC000336753485 635286939 /nfs/dbraw/zinc/28/69/39/635286939.db2.gz GRYIRALPDHXGEA-YUMQZZPRSA-N 0 0 210.281 0.146 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC1(CO)CCC1 ZINC000234087182 635547449 /nfs/dbraw/zinc/54/74/49/635547449.db2.gz UCGZRJXEPWZBKK-VHSXEESVSA-N 0 0 227.304 0.833 10 0 BCAERN COC(=O)[C@](C)(CO)NC(=O)C1CC(C)C1 ZINC000909595198 636295295 /nfs/dbraw/zinc/29/52/95/636295295.db2.gz UEMCISMZAGDPGF-AYVLWNQUSA-N 0 0 229.276 0.073 10 0 BCAERN CCc1cc(N)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000034976220 636342712 /nfs/dbraw/zinc/34/27/12/636342712.db2.gz ZGCPMGSWGSMRIG-QMMMGPOBSA-N 0 0 229.305 0.387 10 0 BCAERN C[C@@H](NS(=O)(=O)CC(C)(C)C)[C@H](C)O ZINC000344873386 636996491 /nfs/dbraw/zinc/99/64/91/636996491.db2.gz AUKBJUMGABEKSK-SFYZADRCSA-N 0 0 223.338 0.721 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccccc1F ZINC000344878321 636996999 /nfs/dbraw/zinc/99/69/99/636996999.db2.gz BFPYZKMRPMEMBB-YUMQZZPRSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1cccnc1 ZINC000344894291 636998869 /nfs/dbraw/zinc/99/88/69/636998869.db2.gz FNFISFLNWJGJIY-JGVFFNPUSA-N 0 0 230.289 0.129 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)Cc1cccnc1 ZINC000346361094 637090614 /nfs/dbraw/zinc/09/06/14/637090614.db2.gz AZENQKNMNJTJCE-DTWKUNHWSA-N 0 0 208.261 0.510 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@H](C)O)cn1 ZINC000346375208 637091140 /nfs/dbraw/zinc/09/11/40/637091140.db2.gz AYKSBCXAXJKSQO-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346372762 637092155 /nfs/dbraw/zinc/09/21/55/637092155.db2.gz GYOVSMZYZZWGQF-UYXSQOIJSA-N 0 0 201.266 0.297 10 0 BCAERN COc1ccc(C(=O)N[C@@H](C)[C@H](C)O)cn1 ZINC000346372725 637093651 /nfs/dbraw/zinc/09/36/51/637093651.db2.gz IUWWLXHHZRXHBU-YUMQZZPRSA-N 0 0 224.260 0.589 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ncccc1O ZINC000346386580 637096712 /nfs/dbraw/zinc/09/67/12/637096712.db2.gz QWMDIGCCZCWUCC-RNFRBKRXSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)[C@H](C)O ZINC000346390875 637097611 /nfs/dbraw/zinc/09/76/11/637097611.db2.gz IBIXBOFBLOHREG-PTRXPTGYSA-N 0 0 235.283 0.876 10 0 BCAERN Cc1[nH]nc(C(=O)N[C@H](C)[C@@H](C)O)c1C ZINC000346393562 637104461 /nfs/dbraw/zinc/10/44/61/637104461.db2.gz WJUZTAFXKBUOAI-HTQZYQBOSA-N 0 0 211.265 0.526 10 0 BCAERN CO[C@H](C(=O)N[C@H](C)[C@H](C)O)C1CC1 ZINC000346403204 637107344 /nfs/dbraw/zinc/10/73/44/637107344.db2.gz KJTZKJZZSSFLJI-FJXKBIBVSA-N 0 0 201.266 0.297 10 0 BCAERN Cc1c(C(=O)N[C@@H](C)[C@H](C)O)cnn1C ZINC000346408077 637108538 /nfs/dbraw/zinc/10/85/38/637108538.db2.gz MAHJTJOBNARQHD-XPUUQOCRSA-N 0 0 211.265 0.228 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cccc(C(N)=O)c1 ZINC000346412765 637110556 /nfs/dbraw/zinc/11/05/56/637110556.db2.gz QVNALLDOPZBQEN-JGVFFNPUSA-N 0 0 236.271 0.285 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@]1(C)CCOC1 ZINC000346417078 637112745 /nfs/dbraw/zinc/11/27/45/637112745.db2.gz SYFAYOCXQAFQLZ-NRPADANISA-N 0 0 201.266 0.299 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H](C)[C@@H](C)O ZINC000346429187 637123747 /nfs/dbraw/zinc/12/37/47/637123747.db2.gz YNDZMUPOGDSKRV-IWSPIJDZSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)Cc1ccncc1)[C@H](C)O ZINC000346438782 637138034 /nfs/dbraw/zinc/13/80/34/637138034.db2.gz YANOJQQRSSMKTQ-BDAKNGLRSA-N 0 0 208.261 0.510 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C)[C@@H](C)O)n1C ZINC000346438750 637138373 /nfs/dbraw/zinc/13/83/73/637138373.db2.gz XYSHJWJWKLAAHH-RKDXNWHRSA-N 0 0 210.277 0.833 10 0 BCAERN Cc1ccncc1C(=O)N[C@H](C)[C@H](C)O ZINC000346465048 637143289 /nfs/dbraw/zinc/14/32/89/637143289.db2.gz OISLGMRFLNJLHZ-BDAKNGLRSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(C(N)=O)cc1 ZINC000346466212 637144936 /nfs/dbraw/zinc/14/49/36/637144936.db2.gz PESFTQWANZFXRV-JGVFFNPUSA-N 0 0 236.271 0.285 10 0 BCAERN CCc1nnsc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346489433 637158862 /nfs/dbraw/zinc/15/88/62/637158862.db2.gz WVCBCCRYGWDIOG-NTSWFWBYSA-N 0 0 229.305 0.600 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CNC(=O)C(C)(C)C ZINC000346524256 637165029 /nfs/dbraw/zinc/16/50/29/637165029.db2.gz SQCICVRHUWCKLJ-JGVFFNPUSA-N 0 0 230.308 0.034 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1COCCN1)C(C)(C)C ZINC000149228774 638241218 /nfs/dbraw/zinc/24/12/18/638241218.db2.gz YOGOQOXRNBTODK-VHSXEESVSA-N 0 0 228.336 0.773 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)[N-]OCC(F)(F)F ZINC000149260397 638271308 /nfs/dbraw/zinc/27/13/08/638271308.db2.gz UHDNKEIZLQGTAG-NTSWFWBYSA-N 0 0 228.214 0.970 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000908001318 638543376 /nfs/dbraw/zinc/54/33/76/638543376.db2.gz CVFBFGMHNPIUTC-QEYWKRMJSA-N 0 0 242.319 0.177 10 0 BCAERN O=C(C=C1CCC1)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909173269 639162292 /nfs/dbraw/zinc/16/22/92/639162292.db2.gz NMLRWKNFMKTCEB-WZRBSPASSA-N 0 0 247.298 0.784 10 0 BCAERN CN1CCO[C@@H](CNc2cc(F)ncn2)C1 ZINC000150136725 639375829 /nfs/dbraw/zinc/37/58/29/639375829.db2.gz DDGSYPAIQNBLFS-QMMMGPOBSA-N 0 0 226.255 0.358 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000910470532 639462202 /nfs/dbraw/zinc/46/22/02/639462202.db2.gz SFNYJMIAATVAHI-ZNWQUNIBSA-N 0 0 239.315 0.543 10 0 BCAERN C[C@@H](C(N)=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1 ZINC000931117383 640069729 /nfs/dbraw/zinc/06/97/29/640069729.db2.gz WPWYTJVIXZBOCF-WCBMZHEXSA-N 0 0 249.318 0.276 10 0 BCAERN [NH3+][C@@H](Cc1ccncc1Cl)C(=O)[O-] ZINC000044287000 640172053 /nfs/dbraw/zinc/17/20/53/640172053.db2.gz OCQHBVISBRPALA-ZETCQYMHSA-N 0 0 200.625 0.689 10 0 BCAERN C[C@@H]1CN(C(=O)c2cnsn2)C[C@@H](C)O1 ZINC000047607907 640286449 /nfs/dbraw/zinc/28/64/49/640286449.db2.gz XLWZXNKNLRSYIW-RNFRBKRXSA-N 0 0 227.289 0.788 10 0 BCAERN CCCc1nc(-c2c[nH]nc2N)n(C)n1 ZINC000054697543 640303889 /nfs/dbraw/zinc/30/38/89/640303889.db2.gz ZCWYFUOFIISLHK-UHFFFAOYSA-N 0 0 206.253 0.740 10 0 BCAERN CC[C@@H](C)NC(=O)CCNC(=O)n1ccnc1 ZINC000045006632 640486907 /nfs/dbraw/zinc/48/69/07/640486907.db2.gz SMMSLYYBWUIONT-SECBINFHSA-N 0 0 238.291 0.746 10 0 BCAERN CCN[C@@H](Cn1ccnc1C)C(=O)OCC ZINC000045432821 640556933 /nfs/dbraw/zinc/55/69/33/640556933.db2.gz YURUMLMNQZDQMO-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN CCOC(=O)[C@@H](Cn1ccnc1)NC1CC1 ZINC000045431619 640557389 /nfs/dbraw/zinc/55/73/89/640557389.db2.gz FPSKMFJKYRSAMY-SNVBAGLBSA-N 0 0 223.276 0.567 10 0 BCAERN Cc1cc(C)n(C[C@@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000045433522 640557570 /nfs/dbraw/zinc/55/75/70/640557570.db2.gz BTYNPDGFYSPALG-SNVBAGLBSA-N 0 0 225.292 0.951 10 0 BCAERN CN[C@](C)(Cn1nc(C)cc1C)C(=O)OC ZINC000045433632 640557631 /nfs/dbraw/zinc/55/76/31/640557631.db2.gz RLCUIWISPPKLHT-LLVKDONJSA-N 0 0 225.292 0.651 10 0 BCAERN CN[C@@H](Cn1ccnc1C(C)C)C(=O)OC ZINC000045430445 640558047 /nfs/dbraw/zinc/55/80/47/640558047.db2.gz YJSKYNBTWFTUKK-VIFPVBQESA-N 0 0 225.292 0.768 10 0 BCAERN CN[C@](C)(CCn1cc(C)cn1)C(=O)OC ZINC000045436458 640558876 /nfs/dbraw/zinc/55/88/76/640558876.db2.gz MMLUIRYOJDAENR-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN CCc1c(C)nn(C[C@@H]([NH2+]C)C(=O)[O-])c1C ZINC000045459022 640564203 /nfs/dbraw/zinc/56/42/03/640564203.db2.gz YAOXAIXCMQQYQY-SNVBAGLBSA-N 0 0 225.292 0.735 10 0 BCAERN C[NH2+][C@@](C)(Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045458882 640564690 /nfs/dbraw/zinc/56/46/90/640564690.db2.gz WJOHEFYVEMLDFB-NSHDSACASA-N 0 0 225.292 0.871 10 0 BCAERN CC[NH2+][C@](C)(Cn1ccnc1CC)C(=O)[O-] ZINC000045460739 640565563 /nfs/dbraw/zinc/56/55/63/640565563.db2.gz CEFFCBYIEHCKNP-LLVKDONJSA-N 0 0 225.292 0.898 10 0 BCAERN CN(CCCCO)C(=O)N1CCOCC1 ZINC000349465471 640612382 /nfs/dbraw/zinc/61/23/82/640612382.db2.gz UGNKGHOBOGFEKI-UHFFFAOYSA-N 0 0 216.281 0.143 10 0 BCAERN O=C(NCCCO)c1nn2c(c1Cl)OCC2 ZINC000223839598 640590034 /nfs/dbraw/zinc/59/00/34/640590034.db2.gz BWOGAXXXCNQTGX-UHFFFAOYSA-N 0 0 245.666 0.041 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)N1CCOCC1 ZINC000224777493 640642746 /nfs/dbraw/zinc/64/27/46/640642746.db2.gz KSUXXTCKCCIEFB-UWVGGRQHSA-N 0 0 228.292 0.332 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@@H]1CSC(=O)N1 ZINC000157244091 640654817 /nfs/dbraw/zinc/65/48/17/640654817.db2.gz SPJXUSRXIYODSP-BQBZGAKWSA-N 0 0 246.332 0.335 10 0 BCAERN CNC(=O)Cn1ccc2cccc(N)c21 ZINC000166797938 640678837 /nfs/dbraw/zinc/67/88/37/640678837.db2.gz QZYFVCZPNROCDV-UHFFFAOYSA-N 0 0 203.245 0.970 10 0 BCAERN C[C@@H](NC(=O)C1=COCCO1)[C@@H]1CCCO1 ZINC000046218175 640710054 /nfs/dbraw/zinc/71/00/54/640710054.db2.gz SZLWLRCMUBROEO-BDAKNGLRSA-N 0 0 227.260 0.558 10 0 BCAERN C[C@H](NC(=O)C1=COCCO1)[C@@H]1CCCO1 ZINC000046218173 640710353 /nfs/dbraw/zinc/71/03/53/640710353.db2.gz SZLWLRCMUBROEO-IUCAKERBSA-N 0 0 227.260 0.558 10 0 BCAERN O=C(N1CCO[C@@H](CO)C1)C(F)(F)C(F)F ZINC000225972192 640722593 /nfs/dbraw/zinc/72/25/93/640722593.db2.gz QXSQPEAXIJDFQZ-RXMQYKEDSA-N 0 0 245.172 0.107 10 0 BCAERN Cn1nc(C(C)(C)C)nc1-c1nonc1N ZINC000055163734 640730843 /nfs/dbraw/zinc/73/08/43/640730843.db2.gz OORBXEXVUSDRHA-UHFFFAOYSA-N 0 0 222.252 0.745 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)C(C)(C)C ZINC000168400603 640803380 /nfs/dbraw/zinc/80/33/80/640803380.db2.gz YFLWSEYFIXJQNZ-ZCFIWIBFSA-N 0 0 200.234 0.980 10 0 BCAERN COC(=O)[C@@H]1CN(S(=O)(=O)C2CC2)C[C@@H]1C ZINC000227812976 640849344 /nfs/dbraw/zinc/84/93/44/640849344.db2.gz VIIFZQQIBKIIAR-IONNQARKSA-N 0 0 247.316 0.220 10 0 BCAERN Cc1coc(C)c1C(=O)N1CCOC[C@H]1CO ZINC000169796500 640877521 /nfs/dbraw/zinc/87/75/21/640877521.db2.gz DRXMGGGKYXLAOP-SNVBAGLBSA-N 0 0 239.271 0.730 10 0 BCAERN O=C1NCCC[C@H]1Nc1ncnc2c1CCC2 ZINC000061277383 640948097 /nfs/dbraw/zinc/94/80/97/640948097.db2.gz FUUMPEVGWIQUEY-SNVBAGLBSA-N 0 0 232.287 0.656 10 0 BCAERN O=Cc1ccc(N2C[C@H](O)C[C@@H]2CO)o1 ZINC000675064050 640958544 /nfs/dbraw/zinc/95/85/44/640958544.db2.gz HOUSRWRIZXSNIB-HTQZYQBOSA-N 0 0 211.217 0.024 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1cccnc1 ZINC000171174543 640961556 /nfs/dbraw/zinc/96/15/56/640961556.db2.gz XDGBSBUCVDQACQ-NXEZZACHSA-N 0 0 235.239 0.934 10 0 BCAERN CCC1(O)CN(c2ccc(C=O)nc2)C1 ZINC000675064608 640964257 /nfs/dbraw/zinc/96/42/57/640964257.db2.gz OTUFEWDVCAQTEV-UHFFFAOYSA-N 0 0 206.245 0.855 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCCOC(C)C ZINC000171229236 640964906 /nfs/dbraw/zinc/96/49/06/640964906.db2.gz HUARQYOXMOERJZ-BDAKNGLRSA-N 0 0 230.260 0.764 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCCC(C)=O ZINC000171229587 640965767 /nfs/dbraw/zinc/96/57/67/640965767.db2.gz ZPDLEBWHTJXOLH-RKDXNWHRSA-N 0 0 228.244 0.708 10 0 BCAERN O=C(OCCOc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000171482994 640978766 /nfs/dbraw/zinc/97/87/66/640978766.db2.gz JWXBWMHOJJTYRM-JTQLQIEISA-N 0 0 249.266 0.745 10 0 BCAERN O=C(OCCc1cccs1)[C@H]1CNC(=O)C1 ZINC000171498637 640985442 /nfs/dbraw/zinc/98/54/42/640985442.db2.gz LSLFEAWGMJDEND-MRVPVSSYSA-N 0 0 239.296 0.970 10 0 BCAERN C[C@@H]1COCCN1c1cnc(CO)cn1 ZINC000230080124 641016676 /nfs/dbraw/zinc/01/66/76/641016676.db2.gz NXQRXWITSJFCOX-MRVPVSSYSA-N 0 0 209.249 0.194 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2cn(C)nn2)C[C@@H]1C ZINC000230351365 641048936 /nfs/dbraw/zinc/04/89/36/641048936.db2.gz XNSAWQFNLJWSSO-WCBMZHEXSA-N 0 0 238.291 0.056 10 0 BCAERN CC[NH2+][C@H](CCn1cnc(C)c1C)C(=O)[O-] ZINC000062538590 641056649 /nfs/dbraw/zinc/05/66/49/641056649.db2.gz DYQHJEGTHIJNHZ-SNVBAGLBSA-N 0 0 225.292 0.953 10 0 BCAERN CN[C@H](CCn1ccnc1C)C(=O)OC ZINC000062535118 641057855 /nfs/dbraw/zinc/05/78/55/641057855.db2.gz VEBORHVKAUVVOH-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN CCCN[C@@H](CCn1cncn1)C(=O)OC ZINC000062535694 641057911 /nfs/dbraw/zinc/05/79/11/641057911.db2.gz IFMFWVYTKMJVBQ-VIFPVBQESA-N 0 0 226.280 0.209 10 0 BCAERN O=C([O-])[C@H](CCn1cccn1)[NH2+]C1CC1 ZINC000062535596 641058485 /nfs/dbraw/zinc/05/84/85/641058485.db2.gz MXVGZBKSVMSOGT-VIFPVBQESA-N 0 0 209.249 0.478 10 0 BCAERN [NH3+][C@@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536057 641058939 /nfs/dbraw/zinc/05/89/39/641058939.db2.gz NNSXVGJYWUNLBI-LURJTMIESA-N 0 0 203.629 0.339 10 0 BCAERN C[NH2+][C@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536179 641060393 /nfs/dbraw/zinc/06/03/93/641060393.db2.gz CCJDXORCRANYCY-SSDOTTSWSA-N 0 0 217.656 0.599 10 0 BCAERN CCCCNC(=O)[C@H]1COC(=O)N1C ZINC000062618034 641063332 /nfs/dbraw/zinc/06/33/32/641063332.db2.gz AWXBRVWHOQUGQN-SSDOTTSWSA-N 0 0 200.238 0.353 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NC1CCCCC1 ZINC000062618701 641065017 /nfs/dbraw/zinc/06/50/17/641065017.db2.gz UTRZTVUGBOXBBT-SECBINFHSA-N 0 0 226.276 0.886 10 0 BCAERN COC1CC(Nc2nccn3cnnc23)C1 ZINC000230598966 641071887 /nfs/dbraw/zinc/07/18/87/641071887.db2.gz NRIQRHNFVZJRNF-UHFFFAOYSA-N 0 0 219.248 0.714 10 0 BCAERN COC1CC(NC(=O)c2c[nH]nc2C)C1 ZINC000230628904 641072784 /nfs/dbraw/zinc/07/27/84/641072784.db2.gz RMZKGAGKKFJYCM-UHFFFAOYSA-N 0 0 209.249 0.625 10 0 BCAERN COCCNC(=S)NC1CC(OC)C1 ZINC000230688346 641087769 /nfs/dbraw/zinc/08/77/69/641087769.db2.gz QYSTUMVNTXMGDL-UHFFFAOYSA-N 0 0 218.322 0.274 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cncnc2)C[C@@H]1C ZINC000230879352 641109257 /nfs/dbraw/zinc/10/92/57/641109257.db2.gz KDSMYUOSLZRJRH-WCBMZHEXSA-N 0 0 249.270 0.358 10 0 BCAERN C[C@H](NC(=O)c1c(N)cnn1C)[C@H]1CCCO1 ZINC000087871781 641109810 /nfs/dbraw/zinc/10/98/10/641109810.db2.gz PTCIHGQECRNJGJ-IONNQARKSA-N 0 0 238.291 0.300 10 0 BCAERN Nc1cccn(C[C@@H]2CCCCO2)c1=O ZINC000050445597 641152510 /nfs/dbraw/zinc/15/25/10/641152510.db2.gz UQQDAMHJKPMXKZ-VIFPVBQESA-N 0 0 208.261 1.000 10 0 BCAERN C[C@@H]1CN(Cc2cnc(N)cn2)C[C@@H](C)O1 ZINC000231294134 641153308 /nfs/dbraw/zinc/15/33/08/641153308.db2.gz VVDZRPJNBDBASL-RKDXNWHRSA-N 0 0 222.292 0.668 10 0 BCAERN C[C@H]1CN(Cc2cnc(N)cn2)C[C@H](C)O1 ZINC000231294140 641156051 /nfs/dbraw/zinc/15/60/51/641156051.db2.gz VVDZRPJNBDBASL-IUCAKERBSA-N 0 0 222.292 0.668 10 0 BCAERN CCn1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000234256590 641158642 /nfs/dbraw/zinc/15/86/42/641158642.db2.gz IONSGRFGSXXQPK-RKDXNWHRSA-N 0 0 209.249 0.291 10 0 BCAERN CCOCCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000174560728 641303571 /nfs/dbraw/zinc/30/35/71/641303571.db2.gz FHNNUVYJVVPWDN-VIFPVBQESA-N 0 0 229.276 0.482 10 0 BCAERN CC(C)(C)SCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093276 641313898 /nfs/dbraw/zinc/31/38/98/641313898.db2.gz AUEPZWKNVOOHDB-SECBINFHSA-N 0 0 247.360 0.738 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccc(N)cn1 ZINC000088137601 641317993 /nfs/dbraw/zinc/31/79/93/641317993.db2.gz OSTGHPVXVSVPGO-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN CC(C)O[C@]1(C(=O)Nc2cn[nH]n2)CCOC1 ZINC000935597986 641443723 /nfs/dbraw/zinc/44/37/23/641443723.db2.gz REOZMXIBGGGQEG-SNVBAGLBSA-N 0 0 240.263 0.327 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@@H]1C(=O)[O-] ZINC000039941175 641502224 /nfs/dbraw/zinc/50/22/24/641502224.db2.gz XEGBCPOWLQGVHZ-JGVFFNPUSA-N 0 0 244.291 0.798 10 0 BCAERN COCCONC[C@@H](O)COCc1ccco1 ZINC000156096752 641592758 /nfs/dbraw/zinc/59/27/58/641592758.db2.gz SSNOOECIUGWZGE-SNVBAGLBSA-N 0 0 245.275 0.325 10 0 BCAERN C[C@](CCn1cccn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435182 641612415 /nfs/dbraw/zinc/61/24/15/641612415.db2.gz ILDSRVYAQMDNKI-LLVKDONJSA-N 0 0 223.276 0.869 10 0 BCAERN CCN[C@@](C)(Cn1cccn1)C(=O)OCC ZINC000045435094 641613605 /nfs/dbraw/zinc/61/36/05/641613605.db2.gz CXNWFJTXHBIRCM-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN CCCN[C@](C)(Cn1cncn1)C(=O)OC ZINC000045435810 641613612 /nfs/dbraw/zinc/61/36/12/641613612.db2.gz PVBIVGMGCYJHOM-SNVBAGLBSA-N 0 0 226.280 0.209 10 0 BCAERN OC[C@H]1COCCN1Cc1cnc(Cl)s1 ZINC000159038524 641661873 /nfs/dbraw/zinc/66/18/73/641661873.db2.gz UAYLOYFUIKVINM-ZETCQYMHSA-N 0 0 248.735 0.990 10 0 BCAERN O=C(CC(F)(F)F)N1CCOC[C@H]1CO ZINC000159152407 641667680 /nfs/dbraw/zinc/66/76/80/641667680.db2.gz LEPBHNFOWSAWOK-ZCFIWIBFSA-N 0 0 227.182 0.159 10 0 BCAERN O=C([C@@H]1CCCCS1)N1CCOC[C@@H]1CO ZINC000159151116 641667714 /nfs/dbraw/zinc/66/77/14/641667714.db2.gz RUIIEJQUEVGFRJ-UWVGGRQHSA-N 0 0 245.344 0.492 10 0 BCAERN CCOCCCC(=O)N1CCOC[C@@H]1CO ZINC000159145207 641668594 /nfs/dbraw/zinc/66/85/94/641668594.db2.gz PWGPFQXUKKPCMX-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)n1ccnc1 ZINC000324308183 641696811 /nfs/dbraw/zinc/69/68/11/641696811.db2.gz YDQVSIKOFCUXQZ-MRVPVSSYSA-N 0 0 211.265 0.848 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NNC(=O)C(C)(C)C ZINC000188779187 641768287 /nfs/dbraw/zinc/76/82/87/641768287.db2.gz RVUWGFCAROZDMZ-IUCAKERBSA-N 0 0 242.319 0.995 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000189304584 641802340 /nfs/dbraw/zinc/80/23/40/641802340.db2.gz BKLDQPQYHWNTDL-RKDXNWHRSA-N 0 0 238.291 0.394 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)O[C@H]1CCOC1 ZINC000190077278 641833635 /nfs/dbraw/zinc/83/36/35/641833635.db2.gz SKHYCZOWCFNDKF-XLPZGREQSA-N 0 0 214.217 0.128 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NNC(=O)N(C)C ZINC000190652423 641879074 /nfs/dbraw/zinc/87/90/74/641879074.db2.gz MEXHARCWVZTVQG-JGVFFNPUSA-N 0 0 229.280 0.104 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H](C)NC(C)=O ZINC000190774168 641885813 /nfs/dbraw/zinc/88/58/13/641885813.db2.gz VKKPBYPKQHIFAM-JGVFFNPUSA-N 0 0 217.265 0.479 10 0 BCAERN CC(=O)N1CC(C(=O)O[C@@H](C)[C@@H]2CCOC2)C1 ZINC000190822967 641889192 /nfs/dbraw/zinc/88/91/92/641889192.db2.gz SGYOFMLETGKASO-WCBMZHEXSA-N 0 0 241.287 0.433 10 0 BCAERN CCn1cc(OC(=O)[C@H]2C[C@H]2C(=O)OC)cn1 ZINC000192024493 641955775 /nfs/dbraw/zinc/95/57/75/641955775.db2.gz BDLUBTQQBIZAMP-BDAKNGLRSA-N 0 0 238.243 0.618 10 0 BCAERN COCCOC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192105312 641961284 /nfs/dbraw/zinc/96/12/84/641961284.db2.gz XAOKCLCBWBDTEM-RKDXNWHRSA-N 0 0 202.250 0.991 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192105202 641961969 /nfs/dbraw/zinc/96/19/69/641961969.db2.gz GWGYHWQNJWEYHX-NXEZZACHSA-N 0 0 243.303 0.869 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCCCF)C(C)C ZINC000154418778 642072451 /nfs/dbraw/zinc/07/24/51/642072451.db2.gz CYSVGZCJDOXFRJ-MRVPVSSYSA-N 0 0 234.271 0.843 10 0 BCAERN CC(C)(C)[C@H](C#N)OC(=O)[C@@H]1CNC(=O)C1 ZINC000154516914 642118769 /nfs/dbraw/zinc/11/87/69/642118769.db2.gz QRXYDQZCPNRXFC-YUMQZZPRSA-N 0 0 224.260 0.604 10 0 BCAERN CCOC(=O)CCNC(=O)[C@H]1CCO[C@@H]1CC ZINC000233664070 642684053 /nfs/dbraw/zinc/68/40/53/642684053.db2.gz PVUKAQUGTHUNAB-VHSXEESVSA-N 0 0 243.303 0.871 10 0 BCAERN CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000233687040 642689359 /nfs/dbraw/zinc/68/93/59/642689359.db2.gz BWRIWJABHUAQCY-IVZWLZJFSA-N 0 0 243.303 0.869 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](CO)CCOC ZINC000305900971 642710192 /nfs/dbraw/zinc/71/01/92/642710192.db2.gz BKEJXASHOXBMNM-DCAQKATOSA-N 0 0 245.319 0.315 10 0 BCAERN CC[NH2+][C@@](Cn1cccn1)(C(=O)[O-])C1CC1 ZINC000068943128 642812203 /nfs/dbraw/zinc/81/22/03/642812203.db2.gz WXEJNCMIVXEAHQ-LLVKDONJSA-N 0 0 223.276 0.726 10 0 BCAERN CC(=O)[C@H]1CCCN(CCCS(C)(=O)=O)C1 ZINC000070074494 642962193 /nfs/dbraw/zinc/96/21/93/642962193.db2.gz IAJHTQQBQPZGTQ-NSHDSACASA-N 0 0 247.360 0.722 10 0 BCAERN CCS(=O)(=O)N[C@@H]1CN2CCC1CC2 ZINC000070267189 643011478 /nfs/dbraw/zinc/01/14/78/643011478.db2.gz AOMGGBZYJCILMR-SECBINFHSA-N 0 0 218.322 0.020 10 0 BCAERN Cc1ccn(C[C@](C)([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686313 643059271 /nfs/dbraw/zinc/05/92/71/643059271.db2.gz WCYGPUSNVGAYHY-NSHDSACASA-N 0 0 223.276 0.787 10 0 BCAERN COC(=O)[C@@H](Cn1nccc1C)NC1CC1 ZINC000070687111 643060307 /nfs/dbraw/zinc/06/03/07/643060307.db2.gz LACJDYRELDHJPN-SNVBAGLBSA-N 0 0 223.276 0.485 10 0 BCAERN CC#CCCCCOC(=O)[C@H]1CNC(=O)C1 ZINC000183961985 643185539 /nfs/dbraw/zinc/18/55/39/643185539.db2.gz PPCVSPIBWCKGTA-SNVBAGLBSA-N 0 0 223.272 0.859 10 0 BCAERN C[C@@H]1CC(OC(=O)[C@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000184250857 643199517 /nfs/dbraw/zinc/19/95/17/643199517.db2.gz IKZWXXZEANEQAP-IWSPIJDZSA-N 0 0 241.287 0.622 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cnc(Cl)cn1 ZINC000306740596 643223879 /nfs/dbraw/zinc/22/38/79/643223879.db2.gz CHGRRLZPRVFTDU-NTSWFWBYSA-N 0 0 229.667 0.629 10 0 BCAERN CCC[C@@H]([NH2+][C@H]1CCN(C(C)C)C1=O)C(=O)[O-] ZINC000185053783 643261373 /nfs/dbraw/zinc/26/13/73/643261373.db2.gz OUBIASUBPMLTII-VHSXEESVSA-N 0 0 242.319 0.839 10 0 BCAERN C[C@H](F)CNc1cnn(CCOCCO)c1 ZINC000757136670 643281935 /nfs/dbraw/zinc/28/19/35/643281935.db2.gz ONUIHNBBIGTAHV-VIFPVBQESA-N 0 0 231.271 0.662 10 0 BCAERN C/C=C/C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000082275540 643291703 /nfs/dbraw/zinc/29/17/03/643291703.db2.gz JQBPYIUAIMUHAD-VUDBWIFFSA-N 0 0 224.304 0.496 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCC2(C)OCCO2)O1 ZINC000185509092 643319816 /nfs/dbraw/zinc/31/98/16/643319816.db2.gz DOBQPSPOGTWWDF-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN CC1(COC(=O)[C@@H]2CNC(=O)C2)CCOCC1 ZINC000185567690 643336893 /nfs/dbraw/zinc/33/68/93/643336893.db2.gz BKKOGRREBSQHMV-VIFPVBQESA-N 0 0 241.287 0.482 10 0 BCAERN COC[C@H](C)COC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000185674437 643357941 /nfs/dbraw/zinc/35/79/41/643357941.db2.gz VANSGJNCMVZLCG-CIUDSAMLSA-N 0 0 230.260 0.621 10 0 BCAERN CC(C)(C)OC(=O)N1CC(C(CO)CO)C1 ZINC000757190660 643362092 /nfs/dbraw/zinc/36/20/92/643362092.db2.gz CZICGZFMLIHHGA-UHFFFAOYSA-N 0 0 231.292 0.454 10 0 BCAERN CC(=O)[C@@H]1CCCN([C@@H]2CCOC2=O)C1 ZINC000082647194 643362993 /nfs/dbraw/zinc/36/29/93/643362993.db2.gz HUWFBMFMNFBUOB-NXEZZACHSA-N 0 0 211.261 0.603 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000082645397 643363040 /nfs/dbraw/zinc/36/30/40/643363040.db2.gz NFHDVLHWLIZLGO-SECBINFHSA-N 0 0 219.306 0.637 10 0 BCAERN CC(=O)[C@H]1CCCN([C@@H]2CCOC2=O)C1 ZINC000082647195 643363928 /nfs/dbraw/zinc/36/39/28/643363928.db2.gz HUWFBMFMNFBUOB-VHSXEESVSA-N 0 0 211.261 0.603 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cncc(F)c1 ZINC000757192642 643366755 /nfs/dbraw/zinc/36/67/55/643366755.db2.gz NDBZMECWIFDARV-RKDXNWHRSA-N 0 0 210.208 0.608 10 0 BCAERN CN[C@](C)(C[C@@H](C)n1ccnc1)C(=O)OC ZINC000082800118 643381852 /nfs/dbraw/zinc/38/18/52/643381852.db2.gz UKRXRWWXEGYDKG-MWLCHTKSSA-N 0 0 225.292 0.985 10 0 BCAERN CN[C@](C)(C[C@H](C)n1ccnc1)C(=O)OC ZINC000082800117 643382908 /nfs/dbraw/zinc/38/29/08/643382908.db2.gz UKRXRWWXEGYDKG-GXSJLCMTSA-N 0 0 225.292 0.985 10 0 BCAERN O=C(N1CC[C@H](CO)C1)N1CCCCC1 ZINC000082829258 643384226 /nfs/dbraw/zinc/38/42/26/643384226.db2.gz CSDSJSLIJPIOQY-JTQLQIEISA-N 0 0 212.293 0.907 10 0 BCAERN Cc1noc(C)c1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000082950878 643392015 /nfs/dbraw/zinc/39/20/15/643392015.db2.gz MNJIEPGCVGDRIQ-HTQZYQBOSA-N 0 0 210.233 0.679 10 0 BCAERN Cc1nc(N)sc1C(=O)NCC[C@H](C)O ZINC000082996115 643397370 /nfs/dbraw/zinc/39/73/70/643397370.db2.gz RZNXPNMCLSTXQX-YFKPBYRVSA-N 0 0 229.305 0.534 10 0 BCAERN CCN1C[C@@H](NC(=O)n2ccnc2)CC1=O ZINC000307150254 643415092 /nfs/dbraw/zinc/41/50/92/643415092.db2.gz TWNXYUQDPPRYMW-QMMMGPOBSA-N 0 0 222.248 0.062 10 0 BCAERN NC(=O)[C@@H]([NH3+])Cc1cc(Br)cs1 ZINC000083144728 643416312 /nfs/dbraw/zinc/41/63/12/643416312.db2.gz GSAQAHAFLBMVGU-LURJTMIESA-N 0 0 249.133 0.866 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1Cc1cn[nH]c1 ZINC000307188047 643418325 /nfs/dbraw/zinc/41/83/25/643418325.db2.gz QMCANUJIOJXAPJ-JTQLQIEISA-N 0 0 209.249 0.849 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1cc(F)ncn1 ZINC000307261262 643425493 /nfs/dbraw/zinc/42/54/93/643425493.db2.gz PCELUNRURCGXDW-YUMQZZPRSA-N 0 0 211.240 0.965 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1c1cc(F)ncn1 ZINC000307261260 643426858 /nfs/dbraw/zinc/42/68/58/643426858.db2.gz PCELUNRURCGXDW-JGVFFNPUSA-N 0 0 211.240 0.965 10 0 BCAERN C[NH2+][C@@](Cn1ccnc1C)(C(=O)[O-])C1CC1 ZINC000068943092 643432802 /nfs/dbraw/zinc/43/28/02/643432802.db2.gz SQHCLGUNNKAJQC-LLVKDONJSA-N 0 0 223.276 0.644 10 0 BCAERN CC[NH2+][C@](Cn1cncn1)(C(=O)[O-])C1CC1 ZINC000068943160 643433006 /nfs/dbraw/zinc/43/30/06/643433006.db2.gz AXEWTUDRCGYIGN-JTQLQIEISA-N 0 0 224.264 0.121 10 0 BCAERN C[NH2+][C@@](Cn1cc(C)cn1)(C(=O)[O-])C1CC1 ZINC000068943197 643433098 /nfs/dbraw/zinc/43/30/98/643433098.db2.gz PWNXXZXSCWQQSH-LLVKDONJSA-N 0 0 223.276 0.644 10 0 BCAERN CCCOC(=O)[C@H](C)SC[C@@H](O)CO ZINC000177407452 643436840 /nfs/dbraw/zinc/43/68/40/643436840.db2.gz CJPURHSTIOIMSL-YUMQZZPRSA-N 0 0 222.306 0.415 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1cc(F)ncn1 ZINC000307331920 643445838 /nfs/dbraw/zinc/44/58/38/643445838.db2.gz ZVHRIPAAMCABPM-SFYZADRCSA-N 0 0 211.240 0.965 10 0 BCAERN C[C@H]1CCn2ncc(C(=O)N(C)C)c2N1 ZINC000235642906 643450332 /nfs/dbraw/zinc/45/03/32/643450332.db2.gz ZQEWYEANNALTNT-ZETCQYMHSA-N 0 0 208.265 0.789 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCNC(=O)CC1 ZINC000234081848 643451084 /nfs/dbraw/zinc/45/10/84/643451084.db2.gz ITPVAZDUKNEPQS-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CCCc1nccn1C[C@H](N)C(=O)OCC ZINC000069964579 643452151 /nfs/dbraw/zinc/45/21/51/643452151.db2.gz ZNGOBXSRMFQPFA-VIFPVBQESA-N 0 0 225.292 0.726 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCC[C@H](O)C1 ZINC000234081134 643452681 /nfs/dbraw/zinc/45/26/81/643452681.db2.gz OFGLBPAEFOXAGB-GARJFASQSA-N 0 0 227.304 0.785 10 0 BCAERN CCOC(=O)[C@@H](CCn1ccc(C)n1)NC ZINC000070686610 643465594 /nfs/dbraw/zinc/46/55/94/643465594.db2.gz WTQSDIOIIHSAOB-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CN[C@](C)(Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704360 643466396 /nfs/dbraw/zinc/46/63/96/643466396.db2.gz PFCYAGUZKYYCJU-SNVBAGLBSA-N 0 0 245.710 0.996 10 0 BCAERN CN[C@@](C)(Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704252 643466458 /nfs/dbraw/zinc/46/64/58/643466458.db2.gz CTMQARSLDMIUJZ-JTQLQIEISA-N 0 0 245.710 0.996 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC[C@H](C)O ZINC000234093022 643470456 /nfs/dbraw/zinc/47/04/56/643470456.db2.gz IGVJJVUSSIYGQV-XHNCKOQMSA-N 0 0 201.266 0.299 10 0 BCAERN CCC[C@H]([NH3+])C(=O)[N-]O[C@H]1CCCCO1 ZINC000236898465 643478637 /nfs/dbraw/zinc/47/86/37/643478637.db2.gz CJGTWJVXZCXSAR-IUCAKERBSA-N 0 0 216.281 0.688 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC1(CO)CCC1 ZINC000234133817 643506539 /nfs/dbraw/zinc/50/65/39/643506539.db2.gz UCGZRJXEPWZBKK-NXEZZACHSA-N 0 0 227.304 0.833 10 0 BCAERN CN[C@](C)(C[C@H](C)n1cncn1)C(=O)OC ZINC000082800461 643526283 /nfs/dbraw/zinc/52/62/83/643526283.db2.gz NZUHQWPNQLZNCS-WCBMZHEXSA-N 0 0 226.280 0.380 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)NCC(=O)C(C)C ZINC000083154036 643529755 /nfs/dbraw/zinc/52/97/55/643529755.db2.gz JDJQCFPPZFMAIY-UHFFFAOYSA-N 0 0 245.304 0.222 10 0 BCAERN CCc1c(N)n(C)nc1-c1cn(C)cn1 ZINC000234146975 643533066 /nfs/dbraw/zinc/53/30/66/643533066.db2.gz IABBFCOSDUYGJH-UHFFFAOYSA-N 0 0 205.265 0.965 10 0 BCAERN CC(C)OCCS(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000344925645 643552262 /nfs/dbraw/zinc/55/22/62/643552262.db2.gz XVWCQYATMIHQGV-RKDXNWHRSA-N 0 0 239.337 0.100 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@@H](C)[C@@H](C)O ZINC000346429186 643564394 /nfs/dbraw/zinc/56/43/94/643564394.db2.gz YNDZMUPOGDSKRV-HRDYMLBCSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N(C)C)nc1)[C@H](C)O ZINC000346537010 643575645 /nfs/dbraw/zinc/57/56/45/643575645.db2.gz XFPWGBGVEWYOTA-BDAKNGLRSA-N 0 0 237.303 0.647 10 0 BCAERN Cc1csc(C(=O)N2CCOC[C@@H]2CO)c1 ZINC000085469686 643613590 /nfs/dbraw/zinc/61/35/90/643613590.db2.gz QYZCMXBDLHSYOA-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN CCc1nc(CC)n(C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000084065991 643642398 /nfs/dbraw/zinc/64/23/98/643642398.db2.gz VWIHZUYNCVWSLM-JTQLQIEISA-N 0 0 226.280 0.205 10 0 BCAERN CCCCS(=O)(=O)c1c[nH]nc1N ZINC000087196686 643651583 /nfs/dbraw/zinc/65/15/83/643651583.db2.gz SVHNZRHRSDBPTN-UHFFFAOYSA-N 0 0 203.267 0.566 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H]1CSC(=O)N1 ZINC000084226727 643653266 /nfs/dbraw/zinc/65/32/66/643653266.db2.gz VKCHGIUSBZQSPK-FXQIFTODSA-N 0 0 244.316 0.089 10 0 BCAERN Nc1nc2n(n1)[C@@H]([C@H]1CCCO1)CCN2 ZINC000236400326 643663963 /nfs/dbraw/zinc/66/39/63/643663963.db2.gz XAGYKOJLUAUBDZ-RNFRBKRXSA-N 0 0 209.253 0.396 10 0 BCAERN Cn1cc([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)cn1 ZINC000756955670 643665602 /nfs/dbraw/zinc/66/56/02/643665602.db2.gz MUNFCTWUODWTMO-SFYZADRCSA-N 0 0 209.249 0.198 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1nccn1C ZINC000091109030 643713315 /nfs/dbraw/zinc/71/33/15/643713315.db2.gz QWUOPLCBHSKKBU-YUMQZZPRSA-N 0 0 238.243 0.272 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)NCCc1ccnn1C ZINC000186551635 644039786 /nfs/dbraw/zinc/03/97/86/644039786.db2.gz PICJHRIXNPUIBQ-WCBMZHEXSA-N 0 0 222.292 0.670 10 0 BCAERN CN[C@@]1(C(=O)OC)CC[C@@H](n2cccn2)C1 ZINC000086626776 644156561 /nfs/dbraw/zinc/15/65/61/644156561.db2.gz UUDOBFFVNZVWHR-KOLCDFICSA-N 0 0 223.276 0.739 10 0 BCAERN CNC(=O)Cn1c2ccccc2nc1[C@@H](C)O ZINC000192709845 644177488 /nfs/dbraw/zinc/17/74/88/644177488.db2.gz WYMMKPHWWOULSA-MRVPVSSYSA-N 0 0 233.271 0.836 10 0 BCAERN COC(=O)C[C@](C)(N)c1nccs1 ZINC000086851602 644188394 /nfs/dbraw/zinc/18/83/94/644188394.db2.gz CKHZTWXSUAFTHY-QMMMGPOBSA-N 0 0 200.263 0.880 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+][C@@H](C2CCOCC2)C1 ZINC000074141801 644265094 /nfs/dbraw/zinc/26/50/94/644265094.db2.gz FNAQUCAJCJCXNG-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN Cn1cc([C@@H]2C[C@@H](C(=O)[O-])CC[NH2+]2)cn1 ZINC000074155924 644272829 /nfs/dbraw/zinc/27/28/29/644272829.db2.gz COUOYPUGZZPXHG-CBAPKCEASA-N 0 0 209.249 0.545 10 0 BCAERN Cn1cc([C@H]2CC[NH2+][C@@H](C(=O)[O-])C2)cn1 ZINC000074156140 644273201 /nfs/dbraw/zinc/27/32/01/644273201.db2.gz NFRUUCBQRIACFN-IONNQARKSA-N 0 0 209.249 0.340 10 0 BCAERN O=C(OC[C@H]1CCCCO1)[C@@H]1CNC(=O)C1 ZINC000194764487 644346153 /nfs/dbraw/zinc/34/61/53/644346153.db2.gz HOYKGHPXPXZWDS-DTWKUNHWSA-N 0 0 227.260 0.235 10 0 BCAERN NC(=O)CCNC(=O)N[C@H]1COc2ccccc21 ZINC000195195610 644365151 /nfs/dbraw/zinc/36/51/51/644365151.db2.gz NRNVEBLEDDYVBH-VIFPVBQESA-N 0 0 249.270 0.295 10 0 BCAERN CC1CC(C(=O)NCC[S@](C)=O)C1 ZINC000084760439 644433739 /nfs/dbraw/zinc/43/37/39/644433739.db2.gz ZJVWOEQYMAVIMB-KTRLOWJHSA-N 0 0 203.307 0.527 10 0 BCAERN O=C(C1CCCC1)N1CCOC[C@H]1CO ZINC000085469459 644440906 /nfs/dbraw/zinc/44/09/06/644440906.db2.gz MWAOJDNGLLVCCE-SNVBAGLBSA-N 0 0 213.277 0.396 10 0 BCAERN C[C@@H](N)c1nc(C(=O)NCC[C@H](C)O)cs1 ZINC000085549208 644442741 /nfs/dbraw/zinc/44/27/41/644442741.db2.gz KMQZNUWYXXWCGH-NKWVEPMBSA-N 0 0 243.332 0.664 10 0 BCAERN C[C@H](O)CCNC(=O)c1csc([C@H](C)N)n1 ZINC000085549217 644443701 /nfs/dbraw/zinc/44/37/01/644443701.db2.gz KMQZNUWYXXWCGH-BQBZGAKWSA-N 0 0 243.332 0.664 10 0 BCAERN C[C@@H](O)CN(C)C(=O)N1CCCCC1 ZINC000085962449 644453881 /nfs/dbraw/zinc/45/38/81/644453881.db2.gz BPDWMWJDGZGQRC-SECBINFHSA-N 0 0 200.282 0.905 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@H]1CCOC1 ZINC000245407108 644524669 /nfs/dbraw/zinc/52/46/69/644524669.db2.gz ZNRSSDFNABGTSQ-DJLDLDEBSA-N 0 0 228.244 0.375 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCCC[C@@H]1C[NH3+] ZINC000089398274 644548846 /nfs/dbraw/zinc/54/88/46/644548846.db2.gz WKHFAWPGJJSATQ-OPRDCNLKSA-N 0 0 242.319 0.683 10 0 BCAERN C[C@H](NC(=O)[C@H]1CSC(=O)N1)[C@@H]1CCCO1 ZINC000246828931 644607471 /nfs/dbraw/zinc/60/74/71/644607471.db2.gz GQYYATFELWDGKW-RNJXMRFFSA-N 0 0 244.316 0.495 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC[C@H]1CCCO1 ZINC000247404328 644636851 /nfs/dbraw/zinc/63/68/51/644636851.db2.gz XUJPOBSDWVFGGJ-OPRDCNLKSA-N 0 0 242.271 0.908 10 0 BCAERN CCC1(CC)CCN(C(=O)[C@@H](N)CC(N)=O)C1 ZINC000094802236 644726500 /nfs/dbraw/zinc/72/65/00/644726500.db2.gz FIBQGJLZQGFJEY-VIFPVBQESA-N 0 0 241.335 0.228 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@@H]1C ZINC000094819335 644728769 /nfs/dbraw/zinc/72/87/69/644728769.db2.gz MEWZEIMVPWNLMT-JGVFFNPUSA-N 0 0 237.259 0.291 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)C(C)C)C[C@@H]1C ZINC000094818325 644728986 /nfs/dbraw/zinc/72/89/86/644728986.db2.gz ZZAPMELIKOADOG-DTWKUNHWSA-N 0 0 213.277 0.910 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2cn[nH]c2)C[C@@H]1C ZINC000094853897 644731509 /nfs/dbraw/zinc/73/15/09/644731509.db2.gz ZNOUDEDNVSLYMP-IONNQARKSA-N 0 0 237.259 0.291 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)CSC)C[C@H]1C ZINC000094818718 644731630 /nfs/dbraw/zinc/73/16/30/644731630.db2.gz SGNUVVHDBHOWHR-SFYZADRCSA-N 0 0 231.317 0.617 10 0 BCAERN COC(=O)[C@H]1CN(Cc2ncnn2C)C[C@@H]1C ZINC000094996949 644734307 /nfs/dbraw/zinc/73/43/07/644734307.db2.gz INUYKZWHARSRQJ-IUCAKERBSA-N 0 0 238.291 0.056 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2noc(C)n2)C[C@@H]1C ZINC000094997025 644738353 /nfs/dbraw/zinc/73/83/53/644738353.db2.gz DYXPCWPBQOEFKR-IONNQARKSA-N 0 0 239.275 0.619 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)CCCCO)C[C@@H]1C ZINC000095022286 644739342 /nfs/dbraw/zinc/73/93/42/644739342.db2.gz FFUVJTSDWCJMFR-VHSXEESVSA-N 0 0 243.303 0.417 10 0 BCAERN NNc1nc(Cl)nn1[C@@H]1CCCCO1 ZINC000095116182 644742476 /nfs/dbraw/zinc/74/24/76/644742476.db2.gz YUMZCGRIEIOALH-YFKPBYRVSA-N 0 0 217.660 0.916 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nnc(C)o2)C[C@H]1C ZINC000250833764 644782381 /nfs/dbraw/zinc/78/23/81/644782381.db2.gz GPWZLITXHKFVOR-APPZFPTMSA-N 0 0 239.275 0.619 10 0 BCAERN COC(=O)[C@@H](C)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000251731314 644818436 /nfs/dbraw/zinc/81/84/36/644818436.db2.gz KIKBAXNPPZTAKI-DJLDLDEBSA-N 0 0 229.276 0.289 10 0 BCAERN O=C(c1cccc(F)c1)N1CCOC[C@H]1CO ZINC000096644829 644829536 /nfs/dbraw/zinc/82/95/36/644829536.db2.gz PMZVQIMRNSDCKR-LLVKDONJSA-N 0 0 239.246 0.659 10 0 BCAERN C/C=C(/C)C[N@@H+]1CC[C@H](O)C[C@@H]1C(=O)[O-] ZINC000096839927 644841966 /nfs/dbraw/zinc/84/19/66/644841966.db2.gz AMRGZEVUGSESAW-NRCMDQDQSA-N 0 0 213.277 0.863 10 0 BCAERN CN(C[C@@H]1CCC[N@@H+]1C)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000252579581 644867902 /nfs/dbraw/zinc/86/79/02/644867902.db2.gz OBYQECQWVDNTTG-LPEHRKFASA-N 0 0 240.303 0.260 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](CO)C1)[C@@H]1CCOC1 ZINC000304524436 644913952 /nfs/dbraw/zinc/91/39/52/644913952.db2.gz ARZIZPXRKRMXQC-HBNTYKKESA-N 0 0 227.304 0.690 10 0 BCAERN COC[C@H](C)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000253131197 644938331 /nfs/dbraw/zinc/93/83/31/644938331.db2.gz WIBSGXZLGCIGAH-BDAKNGLRSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@H](O)[C@H](O)C[N@@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000929513646 646162421 /nfs/dbraw/zinc/16/24/21/646162421.db2.gz FZNVCDARKBAWII-MVWJERBFSA-N 0 0 239.319 0.299 10 0 BCAERN C[C@H](O)[C@@H](O)C[N@@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000929513647 646163318 /nfs/dbraw/zinc/16/33/18/646163318.db2.gz FZNVCDARKBAWII-WCQGTBRESA-N 0 0 239.319 0.299 10 0 BCAERN CCOCCONC(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000187318691 646295193 /nfs/dbraw/zinc/29/51/93/646295193.db2.gz CRMDESPHFLHURI-ZJUUUORDSA-N 0 0 246.307 0.821 10 0 BCAERN CC[C@H](NC(=O)[C@H](C)[C@@H]1CCCO1)C(N)=O ZINC000723898989 711543896 /nfs/dbraw/zinc/54/38/96/711543896.db2.gz SVLZVXOABMKNPX-VGMNWLOBSA-N 0 0 228.292 0.182 10 0 BCAERN COc1nc(C)cc(N[C@H](C)[C@@H](C)O)n1 ZINC000309083709 711588507 /nfs/dbraw/zinc/58/85/07/711588507.db2.gz UGDYXEMRRRKVET-HTQZYQBOSA-N 0 0 211.265 0.975 10 0 BCAERN O=C(C1=COCCO1)N1CCC[C@@H]1CCCO ZINC000052758026 711636960 /nfs/dbraw/zinc/63/69/60/711636960.db2.gz FJUDJEZIKVXVMG-SNVBAGLBSA-N 0 0 241.287 0.638 10 0 BCAERN CON(C)C(=O)[C@@H]1CCC[C@@H]1C(=O)N(C)OC ZINC000179132792 711655786 /nfs/dbraw/zinc/65/57/86/711655786.db2.gz OGPBCIPOFLUNRX-DTORHVGOSA-N 0 0 244.291 0.442 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)c1cc(N)n(C)n1 ZINC000725180626 711658939 /nfs/dbraw/zinc/65/89/39/711658939.db2.gz ZGDGDAUGWMQQIE-JGVFFNPUSA-N 0 0 222.292 0.921 10 0 BCAERN C[C@H](NC(=O)c1cc(N)n(C)n1)C1CC1 ZINC000725187823 711658942 /nfs/dbraw/zinc/65/89/42/711658942.db2.gz YOKVEBBVTMMRJM-LURJTMIESA-N 0 0 208.265 0.531 10 0 BCAERN C[C@H]1CCC(=O)CN1CCC(=O)N(C)C ZINC000725650251 711668636 /nfs/dbraw/zinc/66/86/36/711668636.db2.gz YLVOYJBYHRKTRP-VIFPVBQESA-N 0 0 212.293 0.518 10 0 BCAERN C[C@@H]1CCC(=O)CN1[C@@H]1CCCNC1=O ZINC000725637511 711667667 /nfs/dbraw/zinc/66/76/67/711667667.db2.gz GFSPWJXIVGICON-PSASIEDQSA-N 0 0 210.277 0.318 10 0 BCAERN CCc1cc(N[C@H]2CNOC2)nc(C)n1 ZINC000722495590 711759727 /nfs/dbraw/zinc/75/97/27/711759727.db2.gz JWCMVKNKRVWMJA-VIFPVBQESA-N 0 0 208.265 0.663 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC1CC(CO)C1 ZINC000705091430 712122327 /nfs/dbraw/zinc/12/23/27/712122327.db2.gz AEDWCTYCVKHTMR-TVUZUIDESA-N 0 0 227.304 0.689 10 0 BCAERN COCCNC(=S)N1C[C@H]2CCC[C@@H]21 ZINC000706847909 712156413 /nfs/dbraw/zinc/15/64/13/712156413.db2.gz MOIVTYXESDPILE-BDAKNGLRSA-N 0 0 214.334 0.992 10 0 BCAERN Cn1cc(C(=O)NC[C@@H](O)C(C)(C)C)[nH]c1=O ZINC000708339983 712189275 /nfs/dbraw/zinc/18/92/75/712189275.db2.gz JUAIGROWLMXOGT-MRVPVSSYSA-N 0 0 241.291 0.263 10 0 BCAERN CCC1CCC(NC(=O)CON)CC1 ZINC000708759099 712198135 /nfs/dbraw/zinc/19/81/35/712198135.db2.gz WXBVELOLLGQHAQ-UHFFFAOYSA-N 0 0 200.282 0.962 10 0 BCAERN Cc1ccc(O)cc1C(=O)N(C)[C@@H](C)C(N)=O ZINC000711063558 712277354 /nfs/dbraw/zinc/27/73/54/712277354.db2.gz WTPSBOXGBAEGQF-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccc(O)c1 ZINC000711064738 712277885 /nfs/dbraw/zinc/27/78/85/712277885.db2.gz FQOROQSWCJJQBM-ZETCQYMHSA-N 0 0 222.244 0.338 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccccc1 ZINC000711087826 712279656 /nfs/dbraw/zinc/27/96/56/712279656.db2.gz QCKLBXQLTTYFGF-MRVPVSSYSA-N 0 0 206.245 0.632 10 0 BCAERN CCCCNC(=O)N(C)[C@H](C)C(N)=O ZINC000711092778 712280016 /nfs/dbraw/zinc/28/00/16/712280016.db2.gz BMMXUCIPBWVOSJ-SSDOTTSWSA-N 0 0 201.270 0.302 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)N1CCCCCC1 ZINC000711096092 712280363 /nfs/dbraw/zinc/28/03/63/712280363.db2.gz YITROWSDZHNQHF-VIFPVBQESA-N 0 0 227.308 0.788 10 0 BCAERN CNc1ccccc1C(=O)N(C)[C@@H](C)C(N)=O ZINC000711101698 712280683 /nfs/dbraw/zinc/28/06/83/712280683.db2.gz ZJGLMOFLOIRAER-QMMMGPOBSA-N 0 0 235.287 0.674 10 0 BCAERN CC1(C)CC[C@H](CN2CCOC[C@@H]2CO)OC1 ZINC000713572156 712465389 /nfs/dbraw/zinc/46/53/89/712465389.db2.gz XVYJSMGKTFTTRD-NWDGAFQWSA-N 0 0 243.347 0.885 10 0 BCAERN COCC1CC(NC(=O)C(C)(C)O)C1 ZINC000713975272 712475330 /nfs/dbraw/zinc/47/53/30/712475330.db2.gz XBPVWMBUDDQGLU-UHFFFAOYSA-N 0 0 201.266 0.299 10 0 BCAERN CC1CC(C(=O)NCC2OCCCO2)C1 ZINC000716335725 712555340 /nfs/dbraw/zinc/55/53/40/712555340.db2.gz GMCWSWNCPNHKHD-UHFFFAOYSA-N 0 0 213.277 0.912 10 0 BCAERN CC[C@@H](C[C@@H](C)O)NC(=O)N1CCOCC1 ZINC000716854490 712578473 /nfs/dbraw/zinc/57/84/73/712578473.db2.gz IBLBBQMMEPEGFJ-ZJUUUORDSA-N 0 0 230.308 0.578 10 0 BCAERN CC[C@H](C[C@@H](C)O)NC(=O)[C@]1(OC)CCOC1 ZINC000716955861 712599683 /nfs/dbraw/zinc/59/96/83/712599683.db2.gz WRPWIYSZUJXPPP-FOGDFJRCSA-N 0 0 245.319 0.458 10 0 BCAERN CNc1nc(C(=O)N[C@H](C)[C@H](C)O)cs1 ZINC000379965371 712637116 /nfs/dbraw/zinc/63/71/16/712637116.db2.gz YNSCBRUEHNBIQL-RITPCOANSA-N 0 0 229.305 0.106 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)C1CCC1 ZINC000717798036 712678939 /nfs/dbraw/zinc/67/89/39/712678939.db2.gz NGRCQLCPVAMIOU-UHFFFAOYSA-N 0 0 219.306 0.683 10 0 BCAERN C[C@H](O)CCNC(=O)c1cnc(N)s1 ZINC000720259875 712830653 /nfs/dbraw/zinc/83/06/53/712830653.db2.gz CNDCDRQLCWKSKJ-YFKPBYRVSA-N 0 0 215.278 0.226 10 0 BCAERN C[C@H](NC(=O)C(F)F)c1cn(C)nn1 ZINC000720569622 712852293 /nfs/dbraw/zinc/85/22/93/712852293.db2.gz LHHONQUPQCOVRW-BYPYZUCNSA-N 0 0 204.180 0.257 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1scnc1Cl ZINC000721952676 710694578 /nfs/dbraw/zinc/69/45/78/710694578.db2.gz AGSHIDAIMOCHGG-RQJHMYQMSA-N 0 0 248.735 0.724 10 0 BCAERN COC(=O)c1ccc(N[C@H]2CNOC2)nc1C ZINC000722501024 710713803 /nfs/dbraw/zinc/71/38/03/710713803.db2.gz BLCPCKVTWWGRAB-QMMMGPOBSA-N 0 0 237.259 0.492 10 0 BCAERN CN(C)C(=O)c1ccc(N[C@H]2CNOC2)nc1 ZINC000722502196 710714491 /nfs/dbraw/zinc/71/44/91/710714491.db2.gz JUHLBRPXZUHXAV-VIFPVBQESA-N 0 0 236.275 0.099 10 0 BCAERN Cn1nc(C(=O)NCC[C@@H]2CCCO2)cc1N ZINC000725164252 710755302 /nfs/dbraw/zinc/75/53/02/710755302.db2.gz YHOXVWWWZPYATC-QMMMGPOBSA-N 0 0 238.291 0.301 10 0 BCAERN Cn1nc(C(=O)NC[C@@H](O)C(C)(C)C)cc1N ZINC000725163599 710755566 /nfs/dbraw/zinc/75/55/66/710755566.db2.gz RQVYOIJOCVWHME-MRVPVSSYSA-N 0 0 240.307 0.139 10 0 BCAERN CC[C@@H](CNC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133500207 710970236 /nfs/dbraw/zinc/97/02/36/710970236.db2.gz YJDMRXDWSXFIEZ-CABZTGNLSA-N 0 0 242.319 0.746 10 0 BCAERN CN1C[C@H](CNc2cc(F)ncn2)CC1=O ZINC000723363086 711508988 /nfs/dbraw/zinc/50/89/88/711508988.db2.gz MQRAYCDHULULGD-ZETCQYMHSA-N 0 0 224.239 0.506 10 0 BCAERN Cc1cc(C)nc(CN2CCOC[C@@H]2CO)c1 ZINC000723878044 711541883 /nfs/dbraw/zinc/54/18/83/711541883.db2.gz CQBHBOMYAKOAQF-ZDUSSCGKSA-N 0 0 236.315 0.892 10 0 BCAERN OC[C@H]1CN(c2cc(C(F)F)ncn2)CCO1 ZINC000724653825 711605873 /nfs/dbraw/zinc/60/58/73/711605873.db2.gz MIMOCEXXZQZVNB-SSDOTTSWSA-N 0 0 245.229 0.612 10 0 BCAERN N[C@H](CC(=O)N[C@@H]1CCC[C@@H](O)C1)C(F)F ZINC000724771765 711611321 /nfs/dbraw/zinc/61/13/21/711611321.db2.gz OGCJERFVNNUFQK-BWZBUEFSSA-N 0 0 236.262 0.389 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CC23CC(O)C3)O1 ZINC000724918500 711628190 /nfs/dbraw/zinc/62/81/90/711628190.db2.gz UFSDPKNRLGHWDJ-BXIJZRHWSA-N 0 0 225.288 0.584 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)n(C)n2)C[C@@H](C)O1 ZINC000725162527 711658528 /nfs/dbraw/zinc/65/85/28/711658528.db2.gz HWVUOZZJBWODEJ-HTQZYQBOSA-N 0 0 238.291 0.252 10 0 BCAERN Cn1nc(N)cc1C(=O)NCC[C@H]1CCCO1 ZINC000725160918 711658572 /nfs/dbraw/zinc/65/85/72/711658572.db2.gz RRVXBDPUKAKXFF-MRVPVSSYSA-N 0 0 238.291 0.301 10 0 BCAERN COC(=O)c1ccc(N[C@H](C)[C@@H](C)O)nn1 ZINC000309645452 711659554 /nfs/dbraw/zinc/65/95/54/711659554.db2.gz MBYJSZYWPHDFIX-RNFRBKRXSA-N 0 0 225.248 0.444 10 0 BCAERN Nc1ccc(CC(=O)N[C@@H]2CCCOC2)nc1 ZINC000229622724 711676534 /nfs/dbraw/zinc/67/65/34/711676534.db2.gz FJKWPPBWGWGODH-LLVKDONJSA-N 0 0 235.287 0.502 10 0 BCAERN O=C([C@H]1Cc2ccccc21)N1CCOC[C@@H]1CO ZINC000168510982 711684477 /nfs/dbraw/zinc/68/44/77/711684477.db2.gz XCYRRLGBPWOKDN-AAEUAGOBSA-N 0 0 247.294 0.546 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NN1CCOCC1 ZINC000191977288 711707553 /nfs/dbraw/zinc/70/75/53/711707553.db2.gz DQNIVYFLYWOTKI-VHSXEESVSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@@H](NS(=O)(=O)c1cccc(N)c1)[C@H](C)O ZINC000336644505 711742881 /nfs/dbraw/zinc/74/28/81/711742881.db2.gz ABZIXGXBPNSMCT-SFYZADRCSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1nnc(CN2CC(=O)CC[C@@H]2C)[nH]1 ZINC000725628852 711753793 /nfs/dbraw/zinc/75/37/93/711753793.db2.gz KOBWJGRLLGPRLM-ZETCQYMHSA-N 0 0 208.265 0.667 10 0 BCAERN COc1cc(CN(C)[C@@H](C)C(N)=O)sn1 ZINC000722405069 711754461 /nfs/dbraw/zinc/75/44/61/711754461.db2.gz YJWGRCXJACSWEY-LURJTMIESA-N 0 0 229.305 0.457 10 0 BCAERN COc1cc(CN(C)[C@H](C)C(N)=O)sn1 ZINC000722405071 711754663 /nfs/dbraw/zinc/75/46/63/711754663.db2.gz YJWGRCXJACSWEY-ZCFIWIBFSA-N 0 0 229.305 0.457 10 0 BCAERN CCc1nsc(N[C@@H]2CNOC2)n1 ZINC000722486601 711759305 /nfs/dbraw/zinc/75/93/05/711759305.db2.gz PGUROHZUPYQBDF-RXMQYKEDSA-N 0 0 200.267 0.416 10 0 BCAERN Brc1cnccc1N[C@H]1CNOC1 ZINC000722485150 711759354 /nfs/dbraw/zinc/75/93/54/711759354.db2.gz BWQWUZXUCPSHBH-LURJTMIESA-N 0 0 244.092 0.581 10 0 BCAERN CC(C)c1cc(N[C@@H]2CNOC2)ncn1 ZINC000722494698 711759769 /nfs/dbraw/zinc/75/97/69/711759769.db2.gz BIYCESRZVCFPRS-MRVPVSSYSA-N 0 0 208.265 0.915 10 0 BCAERN COc1cc(C)nc(N[C@H]2CNOC2)n1 ZINC000722499200 711759961 /nfs/dbraw/zinc/75/99/61/711759961.db2.gz LZZHTJHWAQSLHJ-ZETCQYMHSA-N 0 0 210.237 0.109 10 0 BCAERN COC(=O)[C@]1(C(C)C)O[C@]12COC[C@H]2C ZINC000669383276 711790017 /nfs/dbraw/zinc/79/00/17/711790017.db2.gz HLMOFLQQFKKQIQ-MIMYLULJSA-N 0 0 214.261 0.990 10 0 BCAERN COC(=O)[C@H]1CCCN(C(=O)C[C@H](C)OC)C1 ZINC000171470573 711839022 /nfs/dbraw/zinc/83/90/22/711839022.db2.gz FMTUQYGGFFPSNU-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC(C)(C)C#N ZINC000180172110 711887100 /nfs/dbraw/zinc/88/71/00/711887100.db2.gz MNMXBOWZBWVSNL-HTQZYQBOSA-N 0 0 225.244 0.888 10 0 BCAERN CN(CCCO)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700548791 711997236 /nfs/dbraw/zinc/99/72/36/711997236.db2.gz CJOGOQHOTHCACC-ZDUSSCGKSA-N 0 0 249.310 0.969 10 0 BCAERN O=C([C@H](O)c1ccccc1)N1CC[C@@H](CCO)C1 ZINC000700577590 711997721 /nfs/dbraw/zinc/99/77/21/711997721.db2.gz UGYBKWZWFWRTAV-WCQYABFASA-N 0 0 249.310 0.951 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H](O)c1ccccc1 ZINC000700578416 711997777 /nfs/dbraw/zinc/99/77/77/711997777.db2.gz SJHMZVDJOAHABN-NHNAUAITSA-N 0 0 235.283 0.607 10 0 BCAERN C[C@@H](NC(=O)[C@H](O)c1ccccc1)[C@H](C)O ZINC000700580740 711998288 /nfs/dbraw/zinc/99/82/88/711998288.db2.gz CWJYYZHHJRZCGR-WCABBAIRSA-N 0 0 223.272 0.606 10 0 BCAERN C[C@@H](NC(=O)[C@@H](O)c1ccccc1)[C@H](C)O ZINC000700580742 711998473 /nfs/dbraw/zinc/99/84/73/711998473.db2.gz CWJYYZHHJRZCGR-YWVKMMECSA-N 0 0 223.272 0.606 10 0 BCAERN C[C@@H](NC(=O)[C@H]1Cc2ccccc2CO1)C(N)=O ZINC000700639896 712003537 /nfs/dbraw/zinc/00/35/37/712003537.db2.gz ANHVHDCDXCBDNR-LDYMZIIASA-N 0 0 248.282 0.118 10 0 BCAERN O=C([C@H]1Cc2ccccc2CO1)N1CC(O)C1 ZINC000700699066 712003849 /nfs/dbraw/zinc/00/38/49/712003849.db2.gz OHSCMGMXELRGDT-GFCCVEGCSA-N 0 0 233.267 0.331 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000701834751 712030737 /nfs/dbraw/zinc/03/07/37/712030737.db2.gz SGGCBIPPSDKPRW-XPUUQOCRSA-N 0 0 209.249 0.284 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1C[C@H](CO)[C@H](CO)C1 ZINC000705341056 712129213 /nfs/dbraw/zinc/12/92/13/712129213.db2.gz LLFHQFOFLCZYCF-WISYIIOYSA-N 0 0 241.331 0.482 10 0 BCAERN O=C1CNCCN1Cc1nc([C@H]2CC23CC3)no1 ZINC000705757776 712135999 /nfs/dbraw/zinc/13/59/99/712135999.db2.gz MDJMYWIHUGMXPO-MRVPVSSYSA-N 0 0 248.286 0.269 10 0 BCAERN COC(=O)c1cc(N[C@H](C)[C@H](C)O)ncn1 ZINC000705832479 712136654 /nfs/dbraw/zinc/13/66/54/712136654.db2.gz DTRBDTNRECORSB-RQJHMYQMSA-N 0 0 225.248 0.444 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccc(F)nc1 ZINC000706718931 712152425 /nfs/dbraw/zinc/15/24/25/712152425.db2.gz SXIHGFZYBNFVPW-BDAKNGLRSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)OC1CCC1 ZINC000706681066 712152630 /nfs/dbraw/zinc/15/26/30/712152630.db2.gz SAVBOGDPMFNRTO-IUCAKERBSA-N 0 0 215.249 0.415 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccc(F)nc1 ZINC000706718933 712152645 /nfs/dbraw/zinc/15/26/45/712152645.db2.gz SXIHGFZYBNFVPW-DTWKUNHWSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cccc(F)n1 ZINC000706718384 712152680 /nfs/dbraw/zinc/15/26/80/712152680.db2.gz GMPMMDMORMXJOZ-CBAPKCEASA-N 0 0 240.234 0.100 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncnc2c1CCC2 ZINC000706729697 712153535 /nfs/dbraw/zinc/15/35/35/712153535.db2.gz WFEGYOXLWLNMJY-WDEREUQCSA-N 0 0 235.287 0.527 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000706744224 712153978 /nfs/dbraw/zinc/15/39/78/712153978.db2.gz HMMULGABIUKGLB-IUCAKERBSA-N 0 0 241.316 0.891 10 0 BCAERN Cc1cnnc(N[C@@H]2CCOC[C@@H]2O)c1 ZINC000706749108 712153999 /nfs/dbraw/zinc/15/39/99/712153999.db2.gz KNPDMCXSVDFALJ-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN Fc1nccnc1N1CC(n2cccn2)C1 ZINC000706962304 712160912 /nfs/dbraw/zinc/16/09/12/712160912.db2.gz XWNGEGTUILEXQR-UHFFFAOYSA-N 0 0 219.223 0.874 10 0 BCAERN Nc1nc(Cl)cc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000707073536 712164615 /nfs/dbraw/zinc/16/46/15/712164615.db2.gz KGGLYMBNMSYKFP-RITPCOANSA-N 0 0 244.682 0.274 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)N[C@@H]2CCOC2)C1 ZINC000707882261 712172466 /nfs/dbraw/zinc/17/24/66/712172466.db2.gz TZIWUYBFWSHTLF-WDEREUQCSA-N 0 0 240.303 0.786 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](CC)[C@H](C)C(=O)[O-] ZINC000707924650 712173131 /nfs/dbraw/zinc/17/31/31/712173131.db2.gz GPPZBULJVOMERK-MNOVXSKESA-N 0 0 247.335 0.959 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707842374 712179677 /nfs/dbraw/zinc/17/96/77/712179677.db2.gz XWSQCANDJCPMDE-GZMMTYOYSA-N 0 0 240.303 0.339 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707842379 712179842 /nfs/dbraw/zinc/17/98/42/712179842.db2.gz XWSQCANDJCPMDE-KWQFWETISA-N 0 0 240.303 0.339 10 0 BCAERN CCCOC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000707856425 712180386 /nfs/dbraw/zinc/18/03/86/712180386.db2.gz RXGNBAPMRPCQFD-JTQLQIEISA-N 0 0 230.308 0.795 10 0 BCAERN Cc1c(F)ncnc1N1C[C@@H](C)[C@H](CO)C1 ZINC000708079476 712181225 /nfs/dbraw/zinc/18/12/25/712181225.db2.gz FNWIFADZIODGHC-APPZFPTMSA-N 0 0 225.267 0.989 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)[nH]c1=O ZINC000708357607 712191300 /nfs/dbraw/zinc/19/13/00/712191300.db2.gz UCEAZBUMAIPNLP-SFYZADRCSA-N 0 0 239.275 0.159 10 0 BCAERN O=C(N[C@H]1CCN(C2CCC2)C1=O)n1ccnc1 ZINC000708634286 712195644 /nfs/dbraw/zinc/19/56/44/712195644.db2.gz UBFMZKQYFWTMNC-JTQLQIEISA-N 0 0 248.286 0.594 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CC23CC3)C[C@H]1CO ZINC000708684854 712196829 /nfs/dbraw/zinc/19/68/29/712196829.db2.gz GZABZIAERKLFTE-KXUCPTDWSA-N 0 0 209.289 0.873 10 0 BCAERN CCN1CC[C@H](NC(=O)OC(C)C)C1=O ZINC000709087708 712208073 /nfs/dbraw/zinc/20/80/73/712208073.db2.gz UTGRYTXPNJGFLI-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN CC[C@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000710635297 712264172 /nfs/dbraw/zinc/26/41/72/712264172.db2.gz GGOPXTLKZSWEFB-LBPRGKRZSA-N 0 0 242.319 0.676 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccc(O)c1 ZINC000711050584 712276779 /nfs/dbraw/zinc/27/67/79/712276779.db2.gz FQOROQSWCJJQBM-SSDOTTSWSA-N 0 0 222.244 0.338 10 0 BCAERN CCC[C@@H](C(=O)OCC)N(C)[C@H](C)C(N)=O ZINC000711063716 712277173 /nfs/dbraw/zinc/27/71/73/712277173.db2.gz PWMZXNFDUNRDPY-BDAKNGLRSA-N 0 0 230.308 0.524 10 0 BCAERN CCCC[C@H](C(=O)OC)N(C)[C@H](C)C(N)=O ZINC000711063128 712277246 /nfs/dbraw/zinc/27/72/46/712277246.db2.gz LBZUJMWSOABPMM-RKDXNWHRSA-N 0 0 230.308 0.524 10 0 BCAERN CCC[C@H](C)NC(=O)N(C)[C@H](C)C(N)=O ZINC000711095921 712280102 /nfs/dbraw/zinc/28/01/02/712280102.db2.gz VRNYOMWKBXSDFN-JGVFFNPUSA-N 0 0 215.297 0.690 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)NC(C)(C)C ZINC000711095087 712280341 /nfs/dbraw/zinc/28/03/41/712280341.db2.gz SDLDGAIAOXTIQC-ZCFIWIBFSA-N 0 0 201.270 0.300 10 0 BCAERN CCC[C@@H](C)NC(=O)N(C)[C@@H](C)C(N)=O ZINC000711109923 712281297 /nfs/dbraw/zinc/28/12/97/712281297.db2.gz VRNYOMWKBXSDFN-SFYZADRCSA-N 0 0 215.297 0.690 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)NCc1ccccc1 ZINC000711110047 712281582 /nfs/dbraw/zinc/28/15/82/712281582.db2.gz ZTNKCPBHBVIHDY-VIFPVBQESA-N 0 0 235.287 0.702 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1n[nH]c2ccccc21 ZINC000711130931 712286072 /nfs/dbraw/zinc/28/60/72/712286072.db2.gz WAMHKMHNLRRNHG-SSDOTTSWSA-N 0 0 246.270 0.509 10 0 BCAERN C[C@H](C(N)=O)N(C)Cc1ccc(Cl)nn1 ZINC000711130445 712286081 /nfs/dbraw/zinc/28/60/81/712286081.db2.gz RILWCKMAWIODNW-ZCFIWIBFSA-N 0 0 228.683 0.436 10 0 BCAERN C[C@H](C(N)=O)N(C)Cc1cnc(Cl)cn1 ZINC000711130419 712286126 /nfs/dbraw/zinc/28/61/26/712286126.db2.gz QVEJLYPXTWAJTJ-ZCFIWIBFSA-N 0 0 228.683 0.436 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccncc1F ZINC000711168112 712287310 /nfs/dbraw/zinc/28/73/10/712287310.db2.gz MEYXEKXWLOVVIU-ZCFIWIBFSA-N 0 0 225.223 0.167 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc(F)nc1 ZINC000711168188 712287335 /nfs/dbraw/zinc/28/73/35/712287335.db2.gz OULACUYTNTYMPZ-ZCFIWIBFSA-N 0 0 225.223 0.167 10 0 BCAERN CC[C@H](NC(=O)c1cc(O)ccc1C)C(N)=O ZINC000379187752 712371148 /nfs/dbraw/zinc/37/11/48/712371148.db2.gz SDSQLJLPDKBFKM-JTQLQIEISA-N 0 0 236.271 0.694 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)C(C)(Cl)Cl ZINC000379379299 712379896 /nfs/dbraw/zinc/37/98/96/712379896.db2.gz BPLMFAJNEZCCTB-BYPYZUCNSA-N 0 0 227.091 0.512 10 0 BCAERN O=C(OC/C=C\Br)[C@@H]1CNC(=O)C1 ZINC000379390796 712381547 /nfs/dbraw/zinc/38/15/47/712381547.db2.gz PALHNCYNVDNDSX-UDIFJAKLSA-N 0 0 248.076 0.574 10 0 BCAERN CC1(C)C[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000232912561 712385712 /nfs/dbraw/zinc/38/57/12/712385712.db2.gz HNCSRXHOPLEVTL-IUCAKERBSA-N 0 0 213.277 0.252 10 0 BCAERN Cn1ncc(CN[C@@H]2CCNC2=O)c1Cl ZINC000712407143 712429097 /nfs/dbraw/zinc/42/90/97/712429097.db2.gz PWHIDZHOXYPSAM-SSDOTTSWSA-N 0 0 228.683 0.052 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2CCC3(CCC3)O2)CCO1 ZINC000712497410 712431274 /nfs/dbraw/zinc/43/12/74/712431274.db2.gz PDEBOEXYVJYYQG-RYUDHWBXSA-N 0 0 241.331 0.781 10 0 BCAERN CC1(C)CC[C@H](CN2CCO[C@@H](CO)C2)OC1 ZINC000713568402 712464762 /nfs/dbraw/zinc/46/47/62/712464762.db2.gz DHMWZSAVZOKYPF-VXGBXAGGSA-N 0 0 243.347 0.885 10 0 BCAERN COCC1CC(NC(=O)N[C@H]2CCOC2)C1 ZINC000713990131 712476377 /nfs/dbraw/zinc/47/63/77/712476377.db2.gz PVVVUKVKISDTQA-KYHHOPLUSA-N 0 0 228.292 0.500 10 0 BCAERN CCNC(=S)NC1CC(COC)C1 ZINC000713990160 712476535 /nfs/dbraw/zinc/47/65/35/712476535.db2.gz VAQDSVHABMMKLY-UHFFFAOYSA-N 0 0 202.323 0.895 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)CC(OC)OC ZINC000714581882 712487876 /nfs/dbraw/zinc/48/78/76/712487876.db2.gz DGMCWBBIGJPDNG-MRVPVSSYSA-N 0 0 219.281 0.489 10 0 BCAERN COC(=O)C1(O)CN(C(=O)[C@H]2CCC[C@H]2C)C1 ZINC000714512625 712493662 /nfs/dbraw/zinc/49/36/62/712493662.db2.gz HNMRWNMPVBCBEP-BDAKNGLRSA-N 0 0 241.287 0.169 10 0 BCAERN CCC[C@@H]([NH2+][C@@H](C)C(=O)NCC(C)C)C(=O)[O-] ZINC000036839985 712499709 /nfs/dbraw/zinc/49/97/09/712499709.db2.gz RMPNVVPMYZSSQC-VHSXEESVSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@@H]([NH2+]CCN1CCOCC1)C(=O)[O-] ZINC000036839925 712499980 /nfs/dbraw/zinc/49/99/80/712499980.db2.gz LPIHERSYXKYQMT-SNVBAGLBSA-N 0 0 230.308 0.162 10 0 BCAERN CCCn1cc([C@@H](C)NCCn2cncn2)nn1 ZINC000715875042 712538018 /nfs/dbraw/zinc/53/80/18/712538018.db2.gz DKHMTRFNPDBRJB-SNVBAGLBSA-N 0 0 249.322 0.630 10 0 BCAERN C[C@H](NCc1ccc(=O)[nH]c1)c1cn(C)nn1 ZINC000715874595 712538040 /nfs/dbraw/zinc/53/80/40/712538040.db2.gz BJLPTUUKDWSIHC-QMMMGPOBSA-N 0 0 233.275 0.767 10 0 BCAERN COC(=O)CCN[C@@H](C)c1cn(C)nn1 ZINC000715877882 712538508 /nfs/dbraw/zinc/53/85/08/712538508.db2.gz PJLIYQYTKZLKCP-ZETCQYMHSA-N 0 0 212.253 0.029 10 0 BCAERN COC(=O)[C@@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715878456 712538614 /nfs/dbraw/zinc/53/86/14/712538614.db2.gz QVAWUNUFFYGJHI-RNFRBKRXSA-N 0 0 212.253 0.027 10 0 BCAERN COC(=O)CCN[C@H](C)c1cn(C)nn1 ZINC000715877878 712538790 /nfs/dbraw/zinc/53/87/90/712538790.db2.gz PJLIYQYTKZLKCP-SSDOTTSWSA-N 0 0 212.253 0.029 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CCOC[C@H]1CO ZINC000716486443 712565631 /nfs/dbraw/zinc/56/56/31/712565631.db2.gz DWHDZEVLUIXYMF-LDMBFOFVSA-N 0 0 239.315 0.498 10 0 BCAERN NC(=O)C1CC(NC(=O)NCc2ccccc2)C1 ZINC000716659913 712569227 /nfs/dbraw/zinc/56/92/27/712569227.db2.gz IKGRWWSVBIQRTB-UHFFFAOYSA-N 0 0 247.298 0.750 10 0 BCAERN C[C@H](NC1CC(C(N)=O)C1)C(=O)OC(C)(C)C ZINC000716722666 712570759 /nfs/dbraw/zinc/57/07/59/712570759.db2.gz JYWNRKOJYRRXDL-UEJVZZJDSA-N 0 0 242.319 0.570 10 0 BCAERN O=C(NC1CC(=O)C1)[C@@H]1Cc2ccccc2CO1 ZINC000716994781 712603010 /nfs/dbraw/zinc/60/30/10/712603010.db2.gz NRVYCANUPZWCPP-ZDUSSCGKSA-N 0 0 245.278 0.976 10 0 BCAERN CCCCCC[C@@H](C)NC(=O)[C@H](N)CC(N)=O ZINC000037629843 712639120 /nfs/dbraw/zinc/63/91/20/712639120.db2.gz LEEFUGLBJMHUAZ-NXEZZACHSA-N 0 0 243.351 0.664 10 0 BCAERN CCCc1nccnc1NC[C@@H](O)[C@@H](C)O ZINC000717333361 712649190 /nfs/dbraw/zinc/64/91/90/712649190.db2.gz UAQKBHZWUBGGEP-PSASIEDQSA-N 0 0 225.292 0.583 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)COC1CC1 ZINC000717692708 712664972 /nfs/dbraw/zinc/66/49/72/712664972.db2.gz ASXRBWGWMLHAEB-SECBINFHSA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(S(=O)(=O)C2CCC2)C1 ZINC000717778544 712675558 /nfs/dbraw/zinc/67/55/58/712675558.db2.gz LUTMLCRNFLIHRX-RKDXNWHRSA-N 0 0 233.333 0.571 10 0 BCAERN CC(C)OCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000717779310 712675611 /nfs/dbraw/zinc/67/56/11/712675611.db2.gz VOJCSQSBDACVTB-ZJUUUORDSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccns1 ZINC000717784722 712676177 /nfs/dbraw/zinc/67/61/77/712676177.db2.gz AVMYVWKXGQKARC-WDSKDSINSA-N 0 0 236.318 0.191 10 0 BCAERN COC(=O)NNC(=O)[C@@H]1CCCO[C@H]1C ZINC000191955516 712726041 /nfs/dbraw/zinc/72/60/41/712726041.db2.gz XUTMAXQWMWUKML-NKWVEPMBSA-N 0 0 216.237 0.189 10 0 BCAERN Cc1coc(CN[C@@H]2CCCNC2=O)c1 ZINC000718146110 712748771 /nfs/dbraw/zinc/74/87/71/712748771.db2.gz PZCULNPVMRUBIX-SNVBAGLBSA-N 0 0 208.261 0.956 10 0 BCAERN Cc1coc(C(=O)N2CCO[C@H](CO)C2)c1 ZINC000718524583 712770475 /nfs/dbraw/zinc/77/04/75/712770475.db2.gz GBNQPGOBXJOODY-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN C[C@H]1CO[C@H](C(=O)NCC2CC(O)C2)C1 ZINC000718562575 712773038 /nfs/dbraw/zinc/77/30/38/712773038.db2.gz ZAEQPQZPHSEHDY-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@H]1CO[C@@H](C(=O)NCC2CC(O)C2)C1 ZINC000718562572 712773134 /nfs/dbraw/zinc/77/31/34/712773134.db2.gz ZAEQPQZPHSEHDY-SEZDTBSWSA-N 0 0 213.277 0.299 10 0 BCAERN COC1CC(Nc2ncnc3c2ncn3C)C1 ZINC000720188999 712829198 /nfs/dbraw/zinc/82/91/98/712829198.db2.gz SSCBJCVEKYVUFB-UHFFFAOYSA-N 0 0 233.275 0.953 10 0 BCAERN CC(C)CNC(=S)N[C@H](C)c1cn(C)nn1 ZINC000720540758 712850181 /nfs/dbraw/zinc/85/01/81/712850181.db2.gz KLYRMNVDXJQNSB-MRVPVSSYSA-N 0 0 241.364 0.996 10 0 BCAERN COC(=O)/C(C)=C/CN[C@H](C)c1cn(C)nn1 ZINC000720567953 712852243 /nfs/dbraw/zinc/85/22/43/712852243.db2.gz DHPZYJRGOZWOOW-WHXYTISESA-N 0 0 238.291 0.585 10 0 BCAERN C[C@H](Nc1cc(F)ncn1)c1cn(C)nn1 ZINC000720569774 712852346 /nfs/dbraw/zinc/85/23/46/712852346.db2.gz ALPPKTVBBLKIMA-LURJTMIESA-N 0 0 222.227 0.917 10 0 BCAERN CCOC(=O)/C=C\CN[C@@H](C)c1cn(C)nn1 ZINC000720567558 712852420 /nfs/dbraw/zinc/85/24/20/712852420.db2.gz ATNZFILLUCURMY-UDIARPCQSA-N 0 0 238.291 0.585 10 0 BCAERN COC(=O)[C@H](N[C@H](C)c1cn(C)nn1)C1CC1 ZINC000720567574 712852461 /nfs/dbraw/zinc/85/24/61/712852461.db2.gz BFRDAYZSEFBRTG-GMSGAONNSA-N 0 0 238.291 0.417 10 0 BCAERN Cc1nnc(N[C@@H](C)c2cn(C)nn2)nc1C ZINC000720592166 712855932 /nfs/dbraw/zinc/85/59/32/712855932.db2.gz TZRMZNYUPRYGJA-QMMMGPOBSA-N 0 0 233.279 0.790 10 0 BCAERN C[C@H](NC(=O)c1ccc(=O)[nH]c1)c1cn(C)nn1 ZINC000720602747 712857276 /nfs/dbraw/zinc/85/72/76/712857276.db2.gz NDAXONGTDYYAPT-ZETCQYMHSA-N 0 0 247.258 0.407 10 0 BCAERN C[C@H](NC(=O)c1ncccc1N)c1cn(C)nn1 ZINC000720617829 712859791 /nfs/dbraw/zinc/85/97/91/712859791.db2.gz FSCSFKSOEWLBGQ-ZETCQYMHSA-N 0 0 246.274 0.283 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC[C@H]1C[C@@H](O)C1 ZINC000720905528 712876405 /nfs/dbraw/zinc/87/64/05/712876405.db2.gz ZMCYBXJNRAJMHJ-LMLFDSFASA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H]1C[C@H](O)C1 ZINC000720938887 712880618 /nfs/dbraw/zinc/88/06/18/712880618.db2.gz ZMCYBXJNRAJMHJ-NAKRPEOUSA-N 0 0 227.304 0.689 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCCO1 ZINC000685953506 538898316 /nfs/dbraw/zinc/89/83/16/538898316.db2.gz LADATNMMXYQDFL-LURJTMIESA-N 0 0 211.221 0.833 10 0 BCAERN CC[NH2+]Cc1[n-]nnc1C(=O)OC(C)(C)C ZINC000685953735 538898979 /nfs/dbraw/zinc/89/89/79/538898979.db2.gz PGPZTZZJUFSZBU-UHFFFAOYSA-N 0 0 226.280 0.870 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])CC(F)F ZINC000685954591 538899294 /nfs/dbraw/zinc/89/92/94/538899294.db2.gz UJWCLLSPZCHCRJ-SCSAIBSYSA-N 0 0 234.206 0.636 10 0 BCAERN CCOC(=O)c1n[nH]nc1C1CCOCC1 ZINC000685954646 538899488 /nfs/dbraw/zinc/89/94/88/538899488.db2.gz VEMRPTQZUNAYIP-UHFFFAOYSA-N 0 0 225.248 0.875 10 0 BCAERN O=C([O-])C(F)(F)CN1CCC[C@@H](O)C1 ZINC000685957090 538903579 /nfs/dbraw/zinc/90/35/79/538903579.db2.gz MCYNTPWBRXBTEN-ZCFIWIBFSA-N 0 0 209.192 0.163 10 0 BCAERN COC[C@@H]1CCCN1CC(F)(F)CN ZINC000685957181 538903594 /nfs/dbraw/zinc/90/35/94/538903594.db2.gz TVCDENKRILRETQ-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN CNCC(F)(F)CN(C)[C@H](C)COC ZINC000685958232 538905509 /nfs/dbraw/zinc/90/55/09/538905509.db2.gz UXQJWYGARSOQGH-MRVPVSSYSA-N 0 0 210.268 0.808 10 0 BCAERN CCOCCN(C)CC(F)(F)CNC ZINC000685958397 538905998 /nfs/dbraw/zinc/90/59/98/538905998.db2.gz YEPBWSHZGOWJAN-UHFFFAOYSA-N 0 0 210.268 0.809 10 0 BCAERN O=C1C[C@@]2(CCCOC2)C2(CCOCC2)N1 ZINC000685958693 538906287 /nfs/dbraw/zinc/90/62/87/538906287.db2.gz DQRQUUZZQIUZLB-LLVKDONJSA-N 0 0 225.288 0.852 10 0 BCAERN C[C@H]1C(=O)NC2(CCOCC2)[C@@]12CCOC2 ZINC000685959466 538906868 /nfs/dbraw/zinc/90/68/68/538906868.db2.gz OFFBIVCOQSYYPP-GXSJLCMTSA-N 0 0 225.288 0.708 10 0 BCAERN C[C@]1(C(=O)[O-])CC2(C[C@@H]1[NH3+])CCOCC2 ZINC000685960006 538907144 /nfs/dbraw/zinc/90/71/44/538907144.db2.gz XFVRJXAMLCEBNI-WPRPVWTQSA-N 0 0 213.277 0.995 10 0 BCAERN C[C@@]1(C(=O)[O-])CC2(C[C@@H]1[NH3+])CCOCC2 ZINC000685960005 538907253 /nfs/dbraw/zinc/90/72/53/538907253.db2.gz XFVRJXAMLCEBNI-WCBMZHEXSA-N 0 0 213.277 0.995 10 0 BCAERN Cn1nnnc1N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000160775866 538910586 /nfs/dbraw/zinc/91/05/86/538910586.db2.gz QLZUCQYTNGNZBD-KOLCDFICSA-N 0 0 237.307 0.342 10 0 BCAERN Cc1cc(C)n(CCSC[C@H](O)CO)n1 ZINC000267277284 177928075 /nfs/dbraw/zinc/92/80/75/177928075.db2.gz ULGGDDGGWUIQMD-SNVBAGLBSA-N 0 0 230.333 0.586 10 0 BCAERN C[C@@H]([NH3+])c1nn(C2CCOCC2)cc1[O-] ZINC000685965911 538909962 /nfs/dbraw/zinc/90/99/62/538909962.db2.gz YRRRYNWDDUFTEZ-SSDOTTSWSA-N 0 0 211.265 0.960 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)CCC(=O)[O-])C2 ZINC000685952329 538896403 /nfs/dbraw/zinc/89/64/03/538896403.db2.gz GEBMEWYDEZZFPT-YIZRAAEISA-N 0 0 226.276 0.189 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cnns1 ZINC000685953246 538897401 /nfs/dbraw/zinc/89/74/01/538897401.db2.gz IBRNCTZSHXVKEK-UHFFFAOYSA-N 0 0 225.233 0.500 10 0 BCAERN C[NH2+]Cc1[n-]nnc1C(=O)OC(C)(C)C ZINC000685954365 538897569 /nfs/dbraw/zinc/89/75/69/538897569.db2.gz VSOARKDWIAGTPA-UHFFFAOYSA-N 0 0 212.253 0.479 10 0 BCAERN CCC(=O)N[C@@H]1CCO[C@H]1c1nccn1C ZINC000623078756 398138413 /nfs/dbraw/zinc/13/84/13/398138413.db2.gz TXWLWYIAOJBVFN-PSASIEDQSA-N 0 0 223.276 0.776 10 0 BCAERN COc1ncccc1Cn1cnc(N)c1 ZINC000685964295 538911216 /nfs/dbraw/zinc/91/12/16/538911216.db2.gz MWQUVYVJOYLUIS-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN C[C@@H](C(N)=O)n1cc2ccc(N)cc2n1 ZINC000685965350 538911848 /nfs/dbraw/zinc/91/18/48/538911848.db2.gz AWMNDZBAKJNMJB-LURJTMIESA-N 0 0 204.233 0.665 10 0 BCAERN C[C@@H]([NH3+])c1nn(-c2ccncn2)cc1[O-] ZINC000685965559 538911953 /nfs/dbraw/zinc/91/19/53/538911953.db2.gz JSERHPPGYAJNRT-ZCFIWIBFSA-N 0 0 205.221 0.388 10 0 BCAERN Nc1cc(Br)nc(OC2COC2)n1 ZINC000165793160 343977837 /nfs/dbraw/zinc/97/78/37/343977837.db2.gz WNRYCZXEXJMSKY-UHFFFAOYSA-N 0 0 246.064 0.599 10 0 BCAERN COC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)CN1N ZINC000071186588 398144955 /nfs/dbraw/zinc/14/49/55/398144955.db2.gz NWUBZNQZQIIAEE-JGVFFNPUSA-N 0 0 244.291 0.065 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2cnco2)C1 ZINC000616611948 349474900 /nfs/dbraw/zinc/47/49/00/349474900.db2.gz IILYXLIVYCISIJ-SSDOTTSWSA-N 0 0 216.262 0.424 10 0 BCAERN CCOC(=O)N1CCCC[C@@H]1S(C)(=O)=O ZINC000616612284 349508576 /nfs/dbraw/zinc/50/85/76/349508576.db2.gz IMFOXZWYIOLJLZ-QMMMGPOBSA-N 0 0 235.305 1.000 10 0 BCAERN Cn1cnnc1-c1c(Br)nnn1C ZINC000307398392 398159778 /nfs/dbraw/zinc/15/97/78/398159778.db2.gz YECORCHDRXQZES-UHFFFAOYSA-N 0 0 243.068 0.373 10 0 BCAERN Cc1cc(CN[C@H]2CCS(=O)(=O)C2)no1 ZINC000044293727 178040798 /nfs/dbraw/zinc/04/07/98/178040798.db2.gz MQPLEJUINQVKEO-QMMMGPOBSA-N 0 0 230.289 0.260 10 0 BCAERN CC1(C)CCN(C(=O)[C@H]2COCCN2)CC1 ZINC000083873600 398187290 /nfs/dbraw/zinc/18/72/90/398187290.db2.gz LIFUXJQBVRVOCL-SNVBAGLBSA-N 0 0 226.320 0.623 10 0 BCAERN O=C([O-])[C@H]1CS[C@@H](C2CCOCC2)[NH2+]1 ZINC000052175665 398190273 /nfs/dbraw/zinc/19/02/73/398190273.db2.gz GNGZRMMEOSFJAG-SFYZADRCSA-N 0 0 217.290 0.529 10 0 BCAERN O=C([O-])[C@@H]1CCS[C@H](C2CCOCC2)[NH2+]1 ZINC000052175666 398190404 /nfs/dbraw/zinc/19/04/04/398190404.db2.gz BBQYQJOXJWZPLZ-DTWKUNHWSA-N 0 0 231.317 0.919 10 0 BCAERN O=C([O-])[C@@H](C1CCOCC1)[NH+]1CCCC1 ZINC000052179602 398191013 /nfs/dbraw/zinc/19/10/13/398191013.db2.gz MWALVLJUPRWBOX-SNVBAGLBSA-N 0 0 213.277 0.962 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)NC[C@@H](C)O ZINC000035599590 178106559 /nfs/dbraw/zinc/10/65/59/178106559.db2.gz JDYSCYRSUSDVFE-MRVPVSSYSA-N 0 0 244.316 0.236 10 0 BCAERN Cc1cc(N2C(=O)C[C@H](C)C2=O)ncc1N ZINC000041040831 178111547 /nfs/dbraw/zinc/11/15/47/178111547.db2.gz ZMFSZYRKWKKQPC-ZETCQYMHSA-N 0 0 219.244 0.872 10 0 BCAERN Cc1cc(N2CC(NC(=O)C3CC3)C2)nc(C)n1 ZINC000275901214 178112710 /nfs/dbraw/zinc/11/27/10/178112710.db2.gz ZMSAHESWKBOVIY-UHFFFAOYSA-N 0 0 246.314 0.808 10 0 BCAERN Cc1cc(NC(=O)CC(N)=S)n(C)n1 ZINC000034956419 178126641 /nfs/dbraw/zinc/12/66/41/178126641.db2.gz QQBKHAIFTUXZFZ-UHFFFAOYSA-N 0 0 212.278 0.343 10 0 BCAERN CN1CN(C(=O)C(F)(F)Cl)CC1=O ZINC000306814514 398205130 /nfs/dbraw/zinc/20/51/30/398205130.db2.gz BMCRXJIJVXTHSM-UHFFFAOYSA-N 0 0 212.583 0.076 10 0 BCAERN O=c1[nH]ccnc1N(CCO)Cc1ccccc1 ZINC000162990309 538925870 /nfs/dbraw/zinc/92/58/70/538925870.db2.gz OBDUMPHSWSDRQD-UHFFFAOYSA-N 0 0 245.282 0.769 10 0 BCAERN NC(=O)N1CCC[C@H](c2cccnc2N)C1 ZINC000616622001 398207042 /nfs/dbraw/zinc/20/70/42/398207042.db2.gz XQGAHUDNTRXHFO-QMMMGPOBSA-N 0 0 220.276 0.922 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CCN(Cc2ccccc2)C1 ZINC000037180810 361736286 /nfs/dbraw/zinc/73/62/86/361736286.db2.gz WMPKHFFALSAWFD-ZDUSSCGKSA-N 0 0 234.299 0.935 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@@H](C)O1 ZINC000217806212 398211280 /nfs/dbraw/zinc/21/12/80/398211280.db2.gz DYGVBHSOVYMPRK-OPRDCNLKSA-N 0 0 240.303 0.291 10 0 BCAERN Cc1cc(NCCN2CCOCC2)ncc1N ZINC000036244984 178161769 /nfs/dbraw/zinc/16/17/69/178161769.db2.gz ACPNFTHALZKIDE-UHFFFAOYSA-N 0 0 236.319 0.716 10 0 BCAERN Cc1cc(NCCO)n2ncc(N)c2n1 ZINC000090376820 178162212 /nfs/dbraw/zinc/16/22/12/178162212.db2.gz OIAATOHBNVCLJY-UHFFFAOYSA-N 0 0 207.237 0.024 10 0 BCAERN Cc1cc(NCCOCCO)nnc1C ZINC000302814664 178162274 /nfs/dbraw/zinc/16/22/74/178162274.db2.gz KFRZRULYQGOFGS-UHFFFAOYSA-N 0 0 211.265 0.514 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cn[nH]c1 ZINC000616648354 398221950 /nfs/dbraw/zinc/22/19/50/398221950.db2.gz MDBJVIJYPLAIKZ-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN Cc1cc2ncnn2c(N[C@H](C)C(=O)N(C)C)c1 ZINC000042571998 178183784 /nfs/dbraw/zinc/18/37/84/178183784.db2.gz WQCBCRFNDCMKBH-SECBINFHSA-N 0 0 247.302 0.926 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)N(C)C ZINC000175772942 365593508 /nfs/dbraw/zinc/59/35/08/365593508.db2.gz RPWFZBBDMWBYNR-MRVPVSSYSA-N 0 0 213.281 0.221 10 0 BCAERN Cc1cccnc1N(C)S(N)(=O)=O ZINC000306608347 398223682 /nfs/dbraw/zinc/22/36/82/398223682.db2.gz VWHLKYQEHKPZJU-UHFFFAOYSA-N 0 0 201.251 0.030 10 0 BCAERN C[C@](O)(CN1CCNC(=O)C1)c1ccccc1 ZINC000075665305 398226069 /nfs/dbraw/zinc/22/60/69/398226069.db2.gz RQNKFWNVEXBEAM-ZDUSSCGKSA-N 0 0 234.299 0.326 10 0 BCAERN COC[C@H](O)CN(C)c1ncc(Cl)cn1 ZINC000093537289 398227665 /nfs/dbraw/zinc/22/76/65/398227665.db2.gz AYCJZJHPFSUFJQ-MRVPVSSYSA-N 0 0 231.683 0.574 10 0 BCAERN Cc1cc(O)ccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000097988520 178201346 /nfs/dbraw/zinc/20/13/46/178201346.db2.gz UGMDKONRQIWJFG-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN C[NH+](C)C(C)(C)C1=N[C@H](C(=O)[O-])CS1 ZINC000306643102 361779351 /nfs/dbraw/zinc/77/93/51/361779351.db2.gz VVJRFJJIKPNJKI-LURJTMIESA-N 0 0 216.306 0.925 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCC(C)(C)O)O1 ZINC000379804519 361779838 /nfs/dbraw/zinc/77/98/38/361779838.db2.gz NKFRABUVKGCFRN-RKDXNWHRSA-N 0 0 215.293 0.831 10 0 BCAERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(COC)C1 ZINC000381186009 398233619 /nfs/dbraw/zinc/23/36/19/398233619.db2.gz SCPDFBINFGBPPS-GXSJLCMTSA-N 0 0 213.277 0.984 10 0 BCAERN COC(=O)c1nn(CC(F)(F)F)cc1N ZINC000229717987 538940462 /nfs/dbraw/zinc/94/04/62/538940462.db2.gz FICNYKRQUPDDOX-UHFFFAOYSA-N 0 0 223.154 0.814 10 0 BCAERN Cc1cc(C)n(-c2nc(C)cc3n[nH]c(=O)n32)n1 ZINC000045955714 178299726 /nfs/dbraw/zinc/29/97/26/178299726.db2.gz YRDCXOFTXCAEBN-UHFFFAOYSA-N 0 0 244.258 0.529 10 0 BCAERN Cc1cc2nc(N)c(C(N)=O)cc2nn1 ZINC000039391986 178302806 /nfs/dbraw/zinc/30/28/06/178302806.db2.gz VWUMKZHKSRNZOS-UHFFFAOYSA-N 0 0 203.205 0.014 10 0 BCAERN CC(=O)CCC(=O)NCCn1cc(C)cn1 ZINC000232466983 136229299 /nfs/dbraw/zinc/22/92/99/136229299.db2.gz HARMIVXBWUOWOF-UHFFFAOYSA-N 0 0 223.276 0.677 10 0 BCAERN CO[C@]1(C(=O)NCCC[C@@H](C)CO)CCOC1 ZINC000356380013 398247414 /nfs/dbraw/zinc/24/74/14/398247414.db2.gz BLAOSHSKFLKKFC-ZYHUDNBSSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@@]1(C(=O)NCCC[C@@H](C)CO)CCOC1 ZINC000356380012 398247542 /nfs/dbraw/zinc/24/75/42/398247542.db2.gz BLAOSHSKFLKKFC-PWSUYJOCSA-N 0 0 245.319 0.317 10 0 BCAERN Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(=O)CC1 ZINC000034371374 178308687 /nfs/dbraw/zinc/30/86/87/178308687.db2.gz OAEORMFHROERRX-UHFFFAOYSA-N 0 0 248.282 0.742 10 0 BCAERN Cc1ccc(-n2c(N)c(N)c(=O)[nH]c2=O)cc1C ZINC000020354464 178345650 /nfs/dbraw/zinc/34/56/50/178345650.db2.gz IKLDMWNJBZYBLK-UHFFFAOYSA-N 0 0 246.270 0.307 10 0 BCAERN COC(=O)c1cc(N)cn1CC[S@](C)=O ZINC000400596249 538949705 /nfs/dbraw/zinc/94/97/05/538949705.db2.gz RINOLCYCEIVZNE-HNNXBMFYSA-N 0 0 230.289 0.235 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@H]1CCCC1(C)C ZINC000175002144 538949742 /nfs/dbraw/zinc/94/97/42/538949742.db2.gz MCKNQKOKFWSOQW-SFYZADRCSA-N 0 0 227.308 0.738 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CCC[C@@H](O)C2)C[C@@H](CO)O1 ZINC000380185072 488177677 /nfs/dbraw/zinc/17/76/77/488177677.db2.gz PFGQQDMAJKJFFZ-LPWJVIDDSA-N 0 0 243.347 0.619 10 0 BCAERN CC1(CS(=O)(=O)N[C@@H]2C[C@H]3C[C@H]3C2)COC1 ZINC000335084801 136232860 /nfs/dbraw/zinc/23/28/60/136232860.db2.gz DFGOVMJQAAXHHH-ILWJIGKKSA-N 0 0 245.344 0.741 10 0 BCAERN C[C@@H](CO)Cn1nc(N)nc1Br ZINC000231802115 538952815 /nfs/dbraw/zinc/95/28/15/538952815.db2.gz JALTWCVVRNCHRT-SCSAIBSYSA-N 0 0 235.085 0.251 10 0 BCAERN Cc1c(C[N@@H+]2C[C@@H](C)C[C@H](O)C2)cnn1C ZINC000334744984 136232411 /nfs/dbraw/zinc/23/24/11/136232411.db2.gz BSTITEATCBROHD-CABZTGNLSA-N 0 0 223.320 0.931 10 0 BCAERN CCOC(=O)Cn1nc(N)nc1Br ZINC000231802260 538952939 /nfs/dbraw/zinc/95/29/39/538952939.db2.gz HBSKNXXWLRRWHJ-UHFFFAOYSA-N 0 0 249.068 0.186 10 0 BCAERN O=C(N[C@@]1(CO)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000393872210 343999496 /nfs/dbraw/zinc/99/94/96/343999496.db2.gz HNOVXEDEVRUJCY-DTHBNOIPSA-N 0 0 225.288 0.300 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@H](CO)C2)n1C ZINC000168386389 178394338 /nfs/dbraw/zinc/39/43/38/178394338.db2.gz YIRSWTUFOILNNT-JTQLQIEISA-N 0 0 238.287 0.167 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@@H]2C(N)=O)cc1 ZINC000091780283 178394439 /nfs/dbraw/zinc/39/44/39/178394439.db2.gz RZNIWDWLWYMGDZ-LLVKDONJSA-N 0 0 248.282 0.321 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ccc2nccnc2n1 ZINC000378766508 346828960 /nfs/dbraw/zinc/82/89/60/346828960.db2.gz CYGUOMYFYIICFD-IONNQARKSA-N 0 0 216.244 0.191 10 0 BCAERN CCOC(=O)c1noc(-c2c[nH]cn2)n1 ZINC000709744340 538954074 /nfs/dbraw/zinc/95/40/74/538954074.db2.gz KCAAORRDPVGHTK-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN CCOC(=O)N1CCCC[C@@H]1S(N)(=O)=O ZINC000616612721 349582669 /nfs/dbraw/zinc/58/26/69/349582669.db2.gz MWGLQUAFRHUVEX-ZETCQYMHSA-N 0 0 236.293 0.243 10 0 BCAERN CCC(CC)NC(=O)CN(C)CC(=O)OC ZINC000048583823 168377195 /nfs/dbraw/zinc/37/71/95/168377195.db2.gz MVGNNMVVRYIHAB-UHFFFAOYSA-N 0 0 230.308 0.396 10 0 BCAERN CCC[C@H](C)NC(=O)Cn1cc(N)cn1 ZINC000035320983 538956592 /nfs/dbraw/zinc/95/65/92/538956592.db2.gz VTSBUUJTZTVZQI-QMMMGPOBSA-N 0 0 210.281 0.770 10 0 BCAERN C[C@@H](NC(=O)Cc1ccn(C)n1)[C@@H]1CCCO1 ZINC000181005035 538959698 /nfs/dbraw/zinc/95/96/98/538959698.db2.gz WVVOUIGKIZUTJU-KOLCDFICSA-N 0 0 237.303 0.646 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1ncccc1N ZINC000384722634 344001091 /nfs/dbraw/zinc/00/10/91/344001091.db2.gz HOIZGBTXWIDJSL-SCZZXKLOSA-N 0 0 235.287 0.649 10 0 BCAERN CCn1cc(CN2CCCNC(=O)[C@H]2C)cn1 ZINC000189089207 346857625 /nfs/dbraw/zinc/85/76/25/346857625.db2.gz YURSXTGJJFYWRB-SNVBAGLBSA-N 0 0 236.319 0.613 10 0 BCAERN Nc1ccn(CC(=O)NCc2ccccc2)n1 ZINC000037418898 538962866 /nfs/dbraw/zinc/96/28/66/538962866.db2.gz UOXSAQVOOSXHTQ-UHFFFAOYSA-N 0 0 230.271 0.782 10 0 BCAERN COC(=O)c1cnc(N)nc1C(F)(F)F ZINC000001027218 342696073 /nfs/dbraw/zinc/69/60/73/342696073.db2.gz QJQMINFLRJGFDC-UHFFFAOYSA-N 0 0 221.138 0.864 10 0 BCAERN COC(=O)C1=C(NC(C)=O)CCS1 ZINC000004072206 342741521 /nfs/dbraw/zinc/74/15/21/342741521.db2.gz NRIIDHDSSSISFE-UHFFFAOYSA-N 0 0 201.247 0.644 10 0 BCAERN CCC(CC)NC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040176519 168382784 /nfs/dbraw/zinc/38/27/84/168382784.db2.gz ZELBPALCFCJXNQ-WCBMZHEXSA-N 0 0 242.319 0.585 10 0 BCAERN CNC(=O)[C@H](NC(=O)Nc1ccon1)C(C)C ZINC000183612413 538967121 /nfs/dbraw/zinc/96/71/21/538967121.db2.gz KVDPTHBRXJKIER-MRVPVSSYSA-N 0 0 240.263 0.567 10 0 BCAERN Cc1c(C(N)=S)ccc(=O)n1CCF ZINC000306658242 361867813 /nfs/dbraw/zinc/86/78/13/361867813.db2.gz IPQQEVASEOFWQM-UHFFFAOYSA-N 0 0 214.265 0.760 10 0 BCAERN CO[C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000054847572 398283820 /nfs/dbraw/zinc/28/38/20/398283820.db2.gz VNCCBUKTHNVPMB-XHNCKOQMSA-N 0 0 201.266 0.657 10 0 BCAERN CCCCCCC(=O)OCC(CO)(CO)CO ZINC000005511441 342765226 /nfs/dbraw/zinc/76/52/26/342765226.db2.gz PBHMHFVAFKKQIA-UHFFFAOYSA-N 0 0 248.319 0.463 10 0 BCAERN Nc1snnc1Cn1ccsc1=O ZINC000070914923 361880315 /nfs/dbraw/zinc/88/03/15/361880315.db2.gz CSDXMZIGTVJPMC-UHFFFAOYSA-N 0 0 214.275 0.392 10 0 BCAERN Nc1cc(Cl)ccc1C(=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000006092008 342773538 /nfs/dbraw/zinc/77/35/38/342773538.db2.gz HQLHZNDJQSRKDT-MRVPVSSYSA-N 0 0 242.662 0.907 10 0 in-man BCAERN O=C1c2ccccc2CN1C1CC(=O)NC(=O)C1 ZINC000006117313 342773756 /nfs/dbraw/zinc/77/37/56/342773756.db2.gz HQJCJCCAXMOMEU-UHFFFAOYSA-N 0 0 244.250 0.448 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCC[C@H](C)[C@@H]1C(=O)[O-] ZINC000232018381 342777666 /nfs/dbraw/zinc/77/76/66/342777666.db2.gz TWJXBNUCGHCMMR-LPEHRKFASA-N 0 0 242.319 0.826 10 0 BCAERN Cc1cc(=O)[nH]c(SC[C@@H]2CCC(=O)O2)n1 ZINC000008548778 342800464 /nfs/dbraw/zinc/80/04/64/342800464.db2.gz PFNFJOLSPGIWEM-ZETCQYMHSA-N 0 0 240.284 0.876 10 0 BCAERN CCOC(=O)C1(NC(=O)c2cncnc2)CC1 ZINC000148538949 342791750 /nfs/dbraw/zinc/79/17/50/342791750.db2.gz JCUNXRNHSZXCLA-UHFFFAOYSA-N 0 0 235.243 0.302 10 0 BCAERN COC[C@@H](O)C[C@H]1O[C@@H](O)C[C@@H](OC)C1(C)C ZINC000148613563 342792005 /nfs/dbraw/zinc/79/20/05/342792005.db2.gz OFBNBCTXLHTUIS-LNFKQOIKSA-N 0 0 248.319 0.532 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@H](CO)O1 ZINC000299963226 342794270 /nfs/dbraw/zinc/79/42/70/342794270.db2.gz LTCMVCLYRLKIRK-RMPHRYRLSA-N 0 0 239.315 0.641 10 0 BCAERN NS(=O)(=O)Nc1cccnc1Cl ZINC000157529059 342796005 /nfs/dbraw/zinc/79/60/05/342796005.db2.gz BISDZVRGMTYVNS-UHFFFAOYSA-N 0 0 207.642 0.350 10 0 BCAERN COc1nc(CC(C)=O)nc(OC)c1C ZINC000008300208 342797714 /nfs/dbraw/zinc/79/77/14/342797714.db2.gz DUBOUABSSXXGHA-UHFFFAOYSA-N 0 0 210.233 0.934 10 0 BCAERN CC(=O)N1CC(C(=O)N[C@@H](C)[C@H]2CCCO2)C1 ZINC000188193303 538977958 /nfs/dbraw/zinc/97/79/58/538977958.db2.gz XNGZQVXZZFRMRJ-GZMMTYOYSA-N 0 0 240.303 0.148 10 0 BCAERN Cc1ccnc(N[C@H]2CCOC[C@@H]2O)c1 ZINC000624686452 342816277 /nfs/dbraw/zinc/81/62/77/342816277.db2.gz MFYMFERLYFRNRH-UWVGGRQHSA-N 0 0 208.261 0.952 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncc(Cl)cn1 ZINC000624687915 342816568 /nfs/dbraw/zinc/81/65/68/342816568.db2.gz RGLWFRJTYOIJCA-SFYZADRCSA-N 0 0 229.667 0.692 10 0 BCAERN Cc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)[NH3+] ZINC000037043187 178443089 /nfs/dbraw/zinc/44/30/89/178443089.db2.gz DPWDVPCLIHEHGO-ZETCQYMHSA-N 0 0 222.244 0.979 10 0 BCAERN COc1ccnc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624678448 342818475 /nfs/dbraw/zinc/81/84/75/342818475.db2.gz FGGBZWQCHKNBBG-YUMQZZPRSA-N 0 0 225.248 0.047 10 0 BCAERN Cc1nnc(N[C@H]2CCOC[C@H]2O)nc1C ZINC000624680713 342818748 /nfs/dbraw/zinc/81/87/48/342818748.db2.gz CMMMJBYYLUDYGD-DTWKUNHWSA-N 0 0 224.264 0.050 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1ncnc2c1CCCC2 ZINC000624682056 342818854 /nfs/dbraw/zinc/81/88/54/342818854.db2.gz GVWWMCISOJVMFQ-NEPJUHHUSA-N 0 0 249.314 0.917 10 0 BCAERN [NH3+][C@@H](COc1c[nH]c2ccccc12)C(=O)[O-] ZINC000009970321 342830236 /nfs/dbraw/zinc/83/02/36/342830236.db2.gz KGLVITHJSQIMPC-QMMMGPOBSA-N 0 0 220.228 0.959 10 0 BCAERN O=C(Cn1ccnc1)N[C@H]1CCCC[C@@H]1CO ZINC000379916529 538981692 /nfs/dbraw/zinc/98/16/92/538981692.db2.gz OMQBCUHFNACRQQ-MNOVXSKESA-N 0 0 237.303 0.550 10 0 BCAERN Cc1nccnc1N[C@H]1CCC[C@H](O)C1 ZINC000380008840 538983877 /nfs/dbraw/zinc/98/38/77/538983877.db2.gz QQLBYALMJLUVOQ-UWVGGRQHSA-N 0 0 207.277 0.922 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NC(C)(C)CO ZINC000189794491 538985120 /nfs/dbraw/zinc/98/51/20/538985120.db2.gz BZEYBIAGEGUBBM-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN COC(=O)[C@@H]1O[C@]12COc1ccccc1C2 ZINC000382010506 539007952 /nfs/dbraw/zinc/00/79/52/539007952.db2.gz MHRQIFHLRPJFGP-CMPLNLGQSA-N 0 0 220.224 0.932 10 0 BCAERN COC(=O)[C@H]1O[C@@]12COc1ccccc1C2 ZINC000382010508 539008315 /nfs/dbraw/zinc/00/83/15/539008315.db2.gz MHRQIFHLRPJFGP-PWSUYJOCSA-N 0 0 220.224 0.932 10 0 BCAERN C[C@@H](c1ccc2c(c1)CCO2)S(N)(=O)=O ZINC000050349623 539010419 /nfs/dbraw/zinc/01/04/19/539010419.db2.gz SJYSTPWMFGRQJB-ZETCQYMHSA-N 0 0 227.285 0.971 10 0 BCAERN Cc1ncsc1[C@H](C)S(N)(=O)=O ZINC000050349681 539010629 /nfs/dbraw/zinc/01/06/29/539010629.db2.gz HRXUUMLHOSTFAG-YFKPBYRVSA-N 0 0 206.292 0.801 10 0 BCAERN CCOc1cccc(CS(N)(=O)=O)c1OC ZINC000050349772 539010841 /nfs/dbraw/zinc/01/08/41/539010841.db2.gz GYTAUDFAKGNXJG-UHFFFAOYSA-N 0 0 245.300 0.882 10 0 BCAERN COC(=O)c1cc(CS(N)(=O)=O)oc1C ZINC000050349606 539010873 /nfs/dbraw/zinc/01/08/73/539010873.db2.gz LVCDZSNXLKQNQS-UHFFFAOYSA-N 0 0 233.245 0.163 10 0 BCAERN O=Cc1ccc(N2CCS(=O)(=O)CC2)o1 ZINC000050544166 539011008 /nfs/dbraw/zinc/01/10/08/539011008.db2.gz ZLNXNSXIXBMDBB-UHFFFAOYSA-N 0 0 229.257 0.327 10 0 BCAERN NN[C@H](C1CC1)[C@H]1CCCCS1(=O)=O ZINC000097747942 342835886 /nfs/dbraw/zinc/83/58/86/342835886.db2.gz VWCYGGWAIWPPRK-RKDXNWHRSA-N 0 0 218.322 0.196 10 0 BCAERN COC(=O)Cc1cc2c(cc1N)OCO2 ZINC000107263466 539021027 /nfs/dbraw/zinc/02/10/27/539021027.db2.gz JPINSPDUWLHKEJ-UHFFFAOYSA-N 0 0 209.201 0.713 10 0 BCAERN Nc1ccc(=O)n(Cc2ccccc2)n1 ZINC000143989361 361984118 /nfs/dbraw/zinc/98/41/18/361984118.db2.gz UHCSELKPNZOKAM-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN CC[NH2+][C@H](C(=O)[O-])[C@@H](C)n1cc(C)cn1 ZINC000710755659 539028108 /nfs/dbraw/zinc/02/81/08/539028108.db2.gz BJPCQUIWQXOKFL-BDAKNGLRSA-N 0 0 211.265 0.815 10 0 BCAERN CCC(=O)N[C@@H](CO)[C@@H](O)c1ccc(N)cc1 ZINC000066142206 539028194 /nfs/dbraw/zinc/02/81/94/539028194.db2.gz XOGVPDDNCOIVNA-JQWIXIFHSA-N 0 0 238.287 0.189 10 0 BCAERN C[C@@H]1OCC[C@H]1[N@H+](C)C(C)(C)C(=O)[O-] ZINC000134459587 342855289 /nfs/dbraw/zinc/85/52/89/342855289.db2.gz IPPXRMQPZBBSKK-JGVFFNPUSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@H]1OCC[C@@H]1[N@H+](C)C(C)(C)C(=O)[O-] ZINC000134459608 342855440 /nfs/dbraw/zinc/85/54/40/342855440.db2.gz IPPXRMQPZBBSKK-SFYZADRCSA-N 0 0 201.266 0.959 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000134560543 342865951 /nfs/dbraw/zinc/86/59/51/342865951.db2.gz USUGNROWQCYACN-RRKCRQDMSA-N 0 0 216.306 0.202 10 0 BCAERN O=C1CSC[C@@H]1[C@H]1CCS(=O)(=O)C1 ZINC000134564020 342868201 /nfs/dbraw/zinc/86/82/01/342868201.db2.gz IZFNYHGMGGWFSQ-NKWVEPMBSA-N 0 0 220.315 0.353 10 0 BCAERN CC(C)S(=O)(=O)c1ccc(N)nc1 ZINC000165011519 342868546 /nfs/dbraw/zinc/86/85/46/342868546.db2.gz MLJIYVLLYLKGLT-UHFFFAOYSA-N 0 0 200.263 0.846 10 0 BCAERN COC(=O)C[C@@H](NO)c1cccc(O)c1 ZINC000308765474 342870039 /nfs/dbraw/zinc/87/00/39/342870039.db2.gz ZPRRDHVSVAFVKI-SECBINFHSA-N 0 0 211.217 0.975 10 0 BCAERN C=CCOC(=O)N[C@H]1CCSC1=O ZINC000232700180 342870971 /nfs/dbraw/zinc/87/09/71/342870971.db2.gz HDMBOOUTYLRJFL-LURJTMIESA-N 0 0 201.247 0.931 10 0 BCAERN C[C@@H](CO)Nc1cn[nH]c(=O)c1Br ZINC000165096046 342874730 /nfs/dbraw/zinc/87/47/30/342874730.db2.gz XJUHSZUVDCKXGY-BYPYZUCNSA-N 0 0 248.080 0.325 10 0 BCAERN CS(=O)(=O)CC[C@@H]1CSC[C@@H]1O ZINC000134664162 342875871 /nfs/dbraw/zinc/87/58/71/342875871.db2.gz UJLDSOBOXSGISK-RQJHMYQMSA-N 0 0 210.320 0.145 10 0 BCAERN CCN1CCO[C@H](CNC(=O)C(C)C)C1 ZINC000134692098 342877425 /nfs/dbraw/zinc/87/74/25/342877425.db2.gz AQHBWZOLAKFOEL-SNVBAGLBSA-N 0 0 214.309 0.479 10 0 BCAERN CCN(CC)C(=O)NC[C@@H]1CN(CC)CCO1 ZINC000134702615 342877834 /nfs/dbraw/zinc/87/78/34/342877834.db2.gz RYASQJXJZYGCJY-LLVKDONJSA-N 0 0 243.351 0.759 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)N2CCCC2)C1 ZINC000134705095 342878311 /nfs/dbraw/zinc/87/83/11/342878311.db2.gz PIGWRJDAUDHRAK-NSHDSACASA-N 0 0 241.335 0.513 10 0 BCAERN CCOC1CC2(C1)NC(=S)NC2=O ZINC000233734320 342879393 /nfs/dbraw/zinc/87/93/93/342879393.db2.gz CBAVNDDERASSNQ-UHFFFAOYSA-N 0 0 200.263 0.340 10 0 BCAERN COCc1noc([C@@H]2CSCC2=O)n1 ZINC000134761123 342883630 /nfs/dbraw/zinc/88/36/30/342883630.db2.gz AJWJNXFFZWCRLH-RXMQYKEDSA-N 0 0 214.246 0.616 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@H]1CCOC1 ZINC000177335627 229497800 /nfs/dbraw/zinc/49/78/00/229497800.db2.gz FLTGTNVUUAGDSV-VHSXEESVSA-N 0 0 215.293 0.764 10 0 BCAERN C[C@H](CC(=O)N[C@@H]1CCNC1=O)C(F)(F)F ZINC000628036135 342889636 /nfs/dbraw/zinc/88/96/36/342889636.db2.gz OBIACLWIUDKZIT-PHDIDXHHSA-N 0 0 238.209 0.580 10 0 BCAERN C[NH+](C)C1(Cn2nn[n-]c2=S)CCC1 ZINC000165258916 342892629 /nfs/dbraw/zinc/89/26/29/342892629.db2.gz LZZRTSWDGLFUAP-UHFFFAOYSA-N 0 0 213.310 0.446 10 0 BCAERN COC(=O)CCNc1nnnn1-c1ccccc1 ZINC000015170814 342893093 /nfs/dbraw/zinc/89/30/93/342893093.db2.gz GJLHMOFMCPZAFK-UHFFFAOYSA-N 0 0 247.258 0.637 10 0 BCAERN Cc1nnc(CN(C)[C@H]2CCC[C@H]2O)o1 ZINC000352657232 398322934 /nfs/dbraw/zinc/32/29/34/398322934.db2.gz FORSMKLHACAUNT-DTWKUNHWSA-N 0 0 211.265 0.723 10 0 BCAERN CC(C)[N@@H+]1CC[C@@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000226597324 342901427 /nfs/dbraw/zinc/90/14/27/342901427.db2.gz RGLLNUNZMTUGLN-PSASIEDQSA-N 0 0 230.333 0.586 10 0 BCAERN C[N@@H+]1CCC[C@]2(CC1)N[C@@H](C(=O)[O-])CS2 ZINC000226597844 342903057 /nfs/dbraw/zinc/90/30/57/342903057.db2.gz LGHAEIGKMGRENZ-SCZZXKLOSA-N 0 0 230.333 0.588 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+](Cc2ccccc2)C1 ZINC000116177775 342921956 /nfs/dbraw/zinc/92/19/56/342921956.db2.gz KAGQKUPTQWTGOJ-VXGBXAGGSA-N 0 0 235.283 0.954 10 0 BCAERN CC(C)OCC(C)(C)NC(=O)[C@H]1CNC(=O)C1 ZINC000396338645 398324593 /nfs/dbraw/zinc/32/45/93/398324593.db2.gz BEMPTTIGJGQYIG-SECBINFHSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@H]1NCN(CC(F)(F)C(F)F)C1=O ZINC000230692064 346882683 /nfs/dbraw/zinc/88/26/83/346882683.db2.gz KIRDLCYTRDWIEF-SCSAIBSYSA-N 0 0 214.162 0.665 10 0 BCAERN C[C@@]1(O)CCN(c2nc(N)ns2)C1 ZINC000235393747 398337232 /nfs/dbraw/zinc/33/72/32/398337232.db2.gz HGAOFLVVYMERQG-SSDOTTSWSA-N 0 0 200.267 0.081 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCO[C@H](O)C1 ZINC000034522357 346892569 /nfs/dbraw/zinc/89/25/69/346892569.db2.gz NGVMBDRNBGESPW-JTQLQIEISA-N 0 0 243.284 0.026 10 0 BCAERN COC(=O)C1=CO[C@H](O)[C@@H]2[C@H]1CC[C@@]2(C)O ZINC000257485974 398343950 /nfs/dbraw/zinc/34/39/50/398343950.db2.gz MQIAEBGVYNLDCT-SCFXILDESA-N 0 0 228.244 0.169 10 0 BCAERN CN(C)S(=O)(=O)c1ccc(C(N)=S)cc1 ZINC000019487786 342950125 /nfs/dbraw/zinc/95/01/25/342950125.db2.gz CHNSHXYVKCLSBK-UHFFFAOYSA-N 0 0 244.341 0.571 10 0 BCAERN O=C([C@@H]1CCCOC1)N1CC[C@@H](CCO)C1 ZINC000162403040 349692645 /nfs/dbraw/zinc/69/26/45/349692645.db2.gz YUYZSQSYBFWNDH-WDEREUQCSA-N 0 0 227.304 0.644 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CC[C@@H]2C[C@@H]2C1)C(N)=O ZINC000403321184 529542777 /nfs/dbraw/zinc/54/27/77/529542777.db2.gz ABQKYVWHLFFCNA-KYXWUPHJSA-N 0 0 224.304 0.803 10 0 BCAERN C[NH2+][C@@H](CC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000387493845 342980041 /nfs/dbraw/zinc/98/00/41/342980041.db2.gz ZXCQRLPUGKMNLD-IUCAKERBSA-N 0 0 244.335 0.942 10 0 BCAERN C[C@@H]([NH3+])CCNC(=O)c1ccc(F)cc1[O-] ZINC000235153172 342988168 /nfs/dbraw/zinc/98/81/68/342988168.db2.gz VHIJTTBHZWOUIZ-SSDOTTSWSA-N 0 0 226.251 0.998 10 0 BCAERN COC(=O)c1cc(OC)nc(N(C)C)n1 ZINC000260639568 349737534 /nfs/dbraw/zinc/73/75/34/349737534.db2.gz DHKRNYBXAGCHMN-UHFFFAOYSA-N 0 0 211.221 0.338 10 0 BCAERN OCCOCCOCCOc1ccncc1 ZINC000117760424 343015023 /nfs/dbraw/zinc/01/50/23/343015023.db2.gz IFQJIIKFKHPQTO-UHFFFAOYSA-N 0 0 227.260 0.486 10 0 BCAERN Cc1cc(C)nc(SC[C@@H](O)CO)n1 ZINC000025493043 343026743 /nfs/dbraw/zinc/02/67/43/343026743.db2.gz RNQAXUZUDDIMDT-QMMMGPOBSA-N 0 0 214.290 0.539 10 0 BCAERN CC(C)(C)OC(=O)N1CCNC[C@H]1O ZINC000022000546 343032813 /nfs/dbraw/zinc/03/28/13/343032813.db2.gz WUKZUNJGKSNVOO-SSDOTTSWSA-N 0 0 202.254 0.145 10 0 BCAERN Cc1nc(CNN2CCOCC2)cs1 ZINC000214691027 349789873 /nfs/dbraw/zinc/78/98/73/349789873.db2.gz MQBUQHYJMZRMHV-UHFFFAOYSA-N 0 0 213.306 0.788 10 0 BCAERN CCOC(C)(C)C(=O)N1CCO[C@@H](CO)C1 ZINC000384119284 343051215 /nfs/dbraw/zinc/05/12/15/343051215.db2.gz MHUKRNQNHZFPMW-SECBINFHSA-N 0 0 231.292 0.021 10 0 BCAERN Cc1cc([C@H](C)NS(N)(=O)=O)c(C)o1 ZINC000067432923 343078801 /nfs/dbraw/zinc/07/88/01/343078801.db2.gz NQIBHFWSSSLXGY-LURJTMIESA-N 0 0 218.278 0.751 10 0 BCAERN [NH3+]Cc1cccc2c1CCO[C@H]2C(=O)[O-] ZINC000584880259 343080685 /nfs/dbraw/zinc/08/06/85/343080685.db2.gz JYZUJNJSDFPLHX-SNVBAGLBSA-N 0 0 207.229 0.844 10 0 BCAERN [NH3+]Cc1ccc([C@H]2CNC(=O)[C@@H](C(=O)[O-])C2)cc1 ZINC000584880654 343081321 /nfs/dbraw/zinc/08/13/21/343081321.db2.gz AAXMGPWQGYMLLC-MNOVXSKESA-N 0 0 248.282 0.450 10 0 BCAERN CC(C)(C)OC(=O)[C@@]1(C)C[NH2+]CCO1 ZINC000584881097 343082051 /nfs/dbraw/zinc/08/20/51/343082051.db2.gz LTWCUCLTUUFZLU-SNVBAGLBSA-N 0 0 201.266 0.707 10 0 BCAERN COC(=O)c1cc(N)ccc1-n1cnnn1 ZINC000584882464 343084575 /nfs/dbraw/zinc/08/45/75/343084575.db2.gz KOOOVHXDGIHVQE-UHFFFAOYSA-N 0 0 219.204 0.031 10 0 BCAERN CC(C)O[C@H]1CS(=O)(=O)CCC1=O ZINC000584883496 343086196 /nfs/dbraw/zinc/08/61/96/343086196.db2.gz QCWCZUBOESGGOA-QMMMGPOBSA-N 0 0 206.263 0.168 10 0 BCAERN CCOC(=O)[C@@]1(CC)NCCc2nc[nH]c21 ZINC000584883921 343087442 /nfs/dbraw/zinc/08/74/42/343087442.db2.gz YYQPKXMZSNRRNT-NSHDSACASA-N 0 0 223.276 0.724 10 0 BCAERN CCNC(=O)N[C@@H]1CCOC[C@@H]1OC ZINC000306669307 362031838 /nfs/dbraw/zinc/03/18/38/362031838.db2.gz GNUCSZNHDFVCMM-SFYZADRCSA-N 0 0 202.254 0.109 10 0 BCAERN COCC1(O)CN(c2nccnc2Cl)C1 ZINC000306669832 362031921 /nfs/dbraw/zinc/03/19/21/362031921.db2.gz GWOYZTPQVATWKM-UHFFFAOYSA-N 0 0 229.667 0.328 10 0 BCAERN COC(=O)[C@](N)(c1cccn1C)C(F)(F)F ZINC000043464774 343076350 /nfs/dbraw/zinc/07/63/50/343076350.db2.gz DNWANWVOESUSPM-MRVPVSSYSA-N 0 0 236.193 0.914 10 0 BCAERN CC(=O)Nc1ncc2c(n1)CC[C@H](O)C2 ZINC000043464134 343077089 /nfs/dbraw/zinc/07/70/89/343077089.db2.gz TWNLDFWWQYJHSH-QMMMGPOBSA-N 0 0 207.233 0.285 10 0 BCAERN C[NH+](C)C[C@@H](O)CC1(C(=O)[O-])CCCC1 ZINC000309064814 343077482 /nfs/dbraw/zinc/07/74/82/343077482.db2.gz YPLGAJIANUTLEV-VIFPVBQESA-N 0 0 215.293 0.944 10 0 BCAERN O=C([O-])C[N@@H+]1CC[C@@H](NC(=O)C2CCC2)C1 ZINC000390186998 343077921 /nfs/dbraw/zinc/07/79/21/343077921.db2.gz MAEQNXPWOCNWQD-SECBINFHSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)[C@H](O)[C@H](C)C(OC)OC ZINC000142321026 343107529 /nfs/dbraw/zinc/10/75/29/343107529.db2.gz ISHVLOCFVRNIRU-NKWVEPMBSA-N 0 0 206.238 0.165 10 0 BCAERN Cc1nc(S(C)(=O)=O)ncc1Cl ZINC000141457021 343095026 /nfs/dbraw/zinc/09/50/26/343095026.db2.gz JAEBRIOOHLIKRB-UHFFFAOYSA-N 0 0 206.654 0.842 10 0 BCAERN Cc1nc(CN2CCCNC(=O)[C@H]2C)no1 ZINC000189289698 136270772 /nfs/dbraw/zinc/27/07/72/136270772.db2.gz UKASZSIJDWAMNK-SSDOTTSWSA-N 0 0 224.264 0.088 10 0 BCAERN O=C1CCCCC[C@H]1N1CCN(CCO)CC1 ZINC000028005413 343126344 /nfs/dbraw/zinc/12/63/44/343126344.db2.gz JPQDXHYQIOBCDX-GFCCVEGCSA-N 0 0 240.347 0.498 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)c1ccc[nH]1 ZINC000028659808 343131083 /nfs/dbraw/zinc/13/10/83/343131083.db2.gz BWBPFZBDXCPJJJ-VIFPVBQESA-N 0 0 208.261 0.654 10 0 BCAERN Cn1ncc(C(=O)NC[C@H](O)C(C)(C)C)c1N ZINC000680498282 488204366 /nfs/dbraw/zinc/20/43/66/488204366.db2.gz UEJMJAJVISKSKJ-QMMMGPOBSA-N 0 0 240.307 0.139 10 0 BCAERN CN(C)S(=O)(=O)N[C@@H]1COc2ccccc21 ZINC000058507066 136271917 /nfs/dbraw/zinc/27/19/17/136271917.db2.gz UJAZPWIJUFUARV-SECBINFHSA-N 0 0 242.300 0.516 10 0 BCAERN CC[C@@H]1OCC[C@@H]1CN1CCC(=O)C1=O ZINC000233955179 343156130 /nfs/dbraw/zinc/15/61/30/343156130.db2.gz ROAZNIHZOGYAIW-SCZZXKLOSA-N 0 0 211.261 0.603 10 0 BCAERN C[NH2+][C@H](C)C(=O)N1CCS[C@H](C)C1 ZINC000123371600 343162154 /nfs/dbraw/zinc/16/21/54/343162154.db2.gz IXMWRDAOCGCDJO-HTQZYQBOSA-N 0 0 202.323 0.558 10 0 BCAERN CN(CC(F)(F)F)C(=O)C1([NH3+])CCOCC1 ZINC000149672535 343196498 /nfs/dbraw/zinc/19/64/98/343196498.db2.gz SMBBZBLOPGEYEO-UHFFFAOYSA-N 0 0 240.225 0.515 10 0 BCAERN CS(=O)(=O)Oc1ccc(N)cc1CO ZINC000145590686 343197565 /nfs/dbraw/zinc/19/75/65/343197565.db2.gz RXTKSFMITZCTTL-UHFFFAOYSA-N 0 0 217.246 0.100 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)NC1COC1 ZINC000082488410 136276544 /nfs/dbraw/zinc/27/65/44/136276544.db2.gz QCUUWMGSKDDAFI-SNVBAGLBSA-N 0 0 200.326 0.951 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H](C[NH3+])C[C@@H]1C(=O)[O-] ZINC000034382990 343268766 /nfs/dbraw/zinc/26/87/66/343268766.db2.gz VWFCKAANOBELKO-HTQZYQBOSA-N 0 0 244.291 0.655 10 0 BCAERN CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O ZINC000034985628 343282471 /nfs/dbraw/zinc/28/24/71/343282471.db2.gz KDIFLHQRDPSWHT-IYKVGLELSA-N 0 0 246.303 0.617 10 0 in-vitro BCAERN CNS(=O)(=O)c1cnc(Cl)nc1 ZINC000035357341 343295224 /nfs/dbraw/zinc/29/52/24/343295224.db2.gz CKMOBKIEKKHGSS-UHFFFAOYSA-N 0 0 207.642 0.038 10 0 BCAERN CCOCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000070226219 343314956 /nfs/dbraw/zinc/31/49/56/343314956.db2.gz MSJRJZNALRCIJU-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN CN(CCO)C(=O)c1n[nH]c2ccccc21 ZINC000037854324 343358177 /nfs/dbraw/zinc/35/81/77/343358177.db2.gz SBNLKVUEYXZOOS-UHFFFAOYSA-N 0 0 219.244 0.627 10 0 BCAERN O=C(Cc1ccccn1)[C@H]1COCCO1 ZINC000055302385 343366252 /nfs/dbraw/zinc/36/62/52/343366252.db2.gz VQSRZRSDDDODEM-LLVKDONJSA-N 0 0 207.229 0.609 10 0 BCAERN O=C(NCCCC1CCC1)[C@@H]1CNC(=O)C1 ZINC000618616891 343374402 /nfs/dbraw/zinc/37/44/02/343374402.db2.gz NYABZGFZPVXWNB-JTQLQIEISA-N 0 0 224.304 0.819 10 0 BCAERN CN(C)S(=O)(=O)Nc1cnccc1Cl ZINC000234231716 343374861 /nfs/dbraw/zinc/37/48/61/343374861.db2.gz STDVAKDSXMWTFR-UHFFFAOYSA-N 0 0 235.696 0.953 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@@H]1CCC[C@@H]1O ZINC000060285934 343352900 /nfs/dbraw/zinc/35/29/00/343352900.db2.gz NATDTFZVQDSUIV-NTSWFWBYSA-N 0 0 215.278 0.114 10 0 BCAERN C[C@]1(C(=O)NC[C@H]2CCC[C@H]2O)CCOC1 ZINC000348932125 136309336 /nfs/dbraw/zinc/30/93/36/136309336.db2.gz DSCBCYRIOKKNSO-FOGDFJRCSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@]1(C(=O)NC[C@@H]2CCC[C@@H]2O)CCOC1 ZINC000348932126 136309419 /nfs/dbraw/zinc/30/94/19/136309419.db2.gz DSCBCYRIOKKNSO-NHCYSSNCSA-N 0 0 227.304 0.690 10 0 BCAERN CCOc1ncnc(OCCF)c1N ZINC000039099028 343382994 /nfs/dbraw/zinc/38/29/94/343382994.db2.gz LBMQKSGOTJEIPL-UHFFFAOYSA-N 0 0 201.201 0.806 10 0 BCAERN CCc1cc(C)nc2c1c(=O)[nH]c(=O)n2C ZINC000039100441 343383577 /nfs/dbraw/zinc/38/35/77/343383577.db2.gz COALVWPAALSNIO-UHFFFAOYSA-N 0 0 219.244 0.493 10 0 BCAERN CCc1[nH]c(=O)[nH]c(=O)c1Br ZINC000039630852 343390912 /nfs/dbraw/zinc/39/09/12/343390912.db2.gz IATIGENTEQUFJC-UHFFFAOYSA-N 0 0 219.038 0.388 10 0 BCAERN C[Si](C)(C)COC(=O)[C@H]1COCCN1 ZINC000201994146 343392425 /nfs/dbraw/zinc/39/24/25/343392425.db2.gz FXUCINLGGJUUIB-MRVPVSSYSA-N 0 0 217.341 0.395 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)C[C@H]1CN(C)CCO1 ZINC000609261598 343396337 /nfs/dbraw/zinc/39/63/37/343396337.db2.gz RODYSBLVOQQJBV-GHMZBOCLSA-N 0 0 244.335 0.200 10 0 BCAERN O=C(CCCCO)N[C@H]1CCCC[C@@H]1CO ZINC000231624602 488216158 /nfs/dbraw/zinc/21/61/58/488216158.db2.gz YZLFSYVDQYELAP-MNOVXSKESA-N 0 0 229.320 0.816 10 0 BCAERN C[C@H]1CN(S(=O)(=O)CC(F)(F)F)CCO1 ZINC000335728876 136348252 /nfs/dbraw/zinc/34/82/52/136348252.db2.gz UWHGPKPPAJDRAN-LURJTMIESA-N 0 0 247.238 0.599 10 0 BCAERN O=S(=O)(c1ccccc1)[C@@H]1CNCCO1 ZINC000149469063 343428788 /nfs/dbraw/zinc/42/87/88/343428788.db2.gz IXYCQZXROQCJII-SNVBAGLBSA-N 0 0 227.285 0.406 10 0 BCAERN NC(=S)c1cc(OC2COC2)ccn1 ZINC000165483584 343448607 /nfs/dbraw/zinc/44/86/07/343448607.db2.gz JBWNESHOUSZNCX-UHFFFAOYSA-N 0 0 210.258 0.493 10 0 BCAERN COC(=O)[C@@H](CC(C)C)N1CCO[C@@H](CO)C1 ZINC000351873990 136371093 /nfs/dbraw/zinc/37/10/93/136371093.db2.gz ZDQGLLCVEGUFFR-GHMZBOCLSA-N 0 0 245.319 0.267 10 0 BCAERN CC(C)(C)[NH+]1CCC(S(N)(=O)=O)CC1 ZINC000616619491 343523440 /nfs/dbraw/zinc/52/34/40/343523440.db2.gz RIQZBAYVYUFIEN-UHFFFAOYSA-N 0 0 220.338 0.538 10 0 BCAERN CS(=O)(=O)[C@@H]1CCCCCN1CCO ZINC000616624599 343525011 /nfs/dbraw/zinc/52/50/11/343525011.db2.gz CCJUKFREFRIOBA-SECBINFHSA-N 0 0 221.322 0.225 10 0 BCAERN CC(=O)N1CC[NH2+]C[C@H]1c1ccccc1C(=O)[O-] ZINC000616638203 343528948 /nfs/dbraw/zinc/52/89/48/343528948.db2.gz GZFWXYXYFNBLOM-LBPRGKRZSA-N 0 0 248.282 0.878 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccon1 ZINC000616649764 343531081 /nfs/dbraw/zinc/53/10/81/343531081.db2.gz YHHCKHBBHUWLNQ-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN COC(=O)[C@@H]1COCCCN1C(=O)OC ZINC000616649611 343531119 /nfs/dbraw/zinc/53/11/19/343531119.db2.gz NIJLJDSKDCDRRB-ZETCQYMHSA-N 0 0 217.221 0.017 10 0 BCAERN CC(C)(C)[N@@H+]1CCCO[C@@H](C(=O)[O-])C1 ZINC000616653630 343532038 /nfs/dbraw/zinc/53/20/38/343532038.db2.gz RDVDEKHGIXMJNX-MRVPVSSYSA-N 0 0 201.266 0.960 10 0 BCAERN CC(=O)N1CCOC[C@H](n2ccnc2)C1 ZINC000616663085 343533948 /nfs/dbraw/zinc/53/39/48/343533948.db2.gz IMRDWZMBOBUQEX-SNVBAGLBSA-N 0 0 209.249 0.303 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@H]1CO ZINC000616685190 343537668 /nfs/dbraw/zinc/53/76/68/343537668.db2.gz QTZLFPRZAQLFBM-ZETCQYMHSA-N 0 0 207.233 0.358 10 0 BCAERN CC1(C(=O)N[C@@H]2C[C@H](O)[C@H]2n2cccn2)CC1 ZINC000616773061 343564007 /nfs/dbraw/zinc/56/40/07/343564007.db2.gz KWRVWAVDHGHQFD-UTLUCORTSA-N 0 0 235.287 0.474 10 0 BCAERN COC(=O)CNCc1nccn1C1CC1 ZINC000711789639 537782559 /nfs/dbraw/zinc/78/25/59/537782559.db2.gz WHZOSDDPUWDNGB-UHFFFAOYSA-N 0 0 209.249 0.481 10 0 BCAERN Nc1cn(C[C@H]2CCC3(CCC3)O2)nn1 ZINC000712443103 537787728 /nfs/dbraw/zinc/78/77/28/537787728.db2.gz LZJZZFVVNVPSKY-MRVPVSSYSA-N 0 0 208.265 0.962 10 0 BCAERN Cn1nnc([C@@H]2NCCc3ccsc32)n1 ZINC000712515915 537786516 /nfs/dbraw/zinc/78/65/16/537786516.db2.gz OMEHVYUHHIHDAI-SSDOTTSWSA-N 0 0 221.289 0.507 10 0 BCAERN COC(=O)Cc1ccc2c(c1)N(C)C(=O)C2 ZINC000261282505 349820453 /nfs/dbraw/zinc/82/04/53/349820453.db2.gz PPFKHCLGFPMSRY-UHFFFAOYSA-N 0 0 219.240 0.921 10 0 BCAERN Cc1cc(-n2cncn2)cc2c(=O)oc(=O)[nH]c12 ZINC000205409380 343626977 /nfs/dbraw/zinc/62/69/77/343626977.db2.gz JFFRBILFVWWXHV-UHFFFAOYSA-N 0 0 244.210 0.370 10 0 BCAERN CNC(=O)[C@H](C)n1ccc(=O)[nH]c1=S ZINC000052313291 343633571 /nfs/dbraw/zinc/63/35/71/343633571.db2.gz BAJUBCNGQAWCGY-YFKPBYRVSA-N 0 0 213.262 0.213 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@@H]1CCNCC1(F)F ZINC000335866876 344036140 /nfs/dbraw/zinc/03/61/40/344036140.db2.gz MZSBQCRMDKETOP-IUCAKERBSA-N 0 0 248.273 0.479 10 0 BCAERN [NH3+][C@@H](Cc1ccc2c(c1)CC(=O)N2)C(=O)[O-] ZINC000071522212 343689972 /nfs/dbraw/zinc/68/99/72/343689972.db2.gz GWQLYRODLADULD-QMMMGPOBSA-N 0 0 220.228 0.136 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@@H]2CO)O1 ZINC000088141872 343709147 /nfs/dbraw/zinc/70/91/47/343709147.db2.gz CLXIERSGFJSXIX-BBBLOLIVSA-N 0 0 213.277 0.537 10 0 BCAERN CC[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093074 343704913 /nfs/dbraw/zinc/70/49/13/343704913.db2.gz PNRDWYRAPCMQFC-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093293 343705029 /nfs/dbraw/zinc/70/50/29/343705029.db2.gz GYYONOGFHRUEGI-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN Nc1cn(Cc2cccs2)c(=O)[nH]c1=O ZINC000082614658 537808866 /nfs/dbraw/zinc/80/88/66/537808866.db2.gz GNAVFDLRDYRDHT-UHFFFAOYSA-N 0 0 223.257 0.229 10 0 BCAERN CN(C)CC(=O)Nc1cnc(Cl)cn1 ZINC000234243548 343747930 /nfs/dbraw/zinc/74/79/30/343747930.db2.gz CPQGPXFAURNMGT-UHFFFAOYSA-N 0 0 214.656 0.630 10 0 BCAERN Cc1cc(Cl)nc(NC(=O)CN(C)C)n1 ZINC000234243637 343747945 /nfs/dbraw/zinc/74/79/45/343747945.db2.gz GPZXEAMVFGRQGG-UHFFFAOYSA-N 0 0 228.683 0.939 10 0 BCAERN CCOC(=O)Nc1c(O)nc(N)[nH]c1=O ZINC000114321904 343764166 /nfs/dbraw/zinc/76/41/66/343764166.db2.gz RQRTZWLAEIQXNZ-UHFFFAOYSA-N 0 0 214.181 0.038 10 0 BCAERN COC(=O)CCC(=O)N1CCC[C@H]1C(=O)OC ZINC000096560692 343779156 /nfs/dbraw/zinc/77/91/56/343779156.db2.gz TWDYSSDURXSHNU-QMMMGPOBSA-N 0 0 243.259 0.104 10 0 BCAERN Cn1cnn(CC[C@@H]2CCCC2=O)c1=O ZINC000128379773 346975632 /nfs/dbraw/zinc/97/56/32/346975632.db2.gz OYDIFVPFVQGAGC-QMMMGPOBSA-N 0 0 209.249 0.341 10 0 BCAERN CCn1cc([C@H]2NCCc3nc[nH]c32)nn1 ZINC000714459514 537816348 /nfs/dbraw/zinc/81/63/48/537816348.db2.gz PWBUYPFDXZGLFW-SNVBAGLBSA-N 0 0 218.264 0.256 10 0 BCAERN COCCOCOc1cccc([C@@H](O)CO)c1 ZINC000097975272 344038767 /nfs/dbraw/zinc/03/87/67/344038767.db2.gz PSFYHOBMTFQKKS-LBPRGKRZSA-N 0 0 242.271 0.712 10 0 BCAERN OC[C@@H]1COCCN1Cc1cccs1 ZINC000159249686 349872782 /nfs/dbraw/zinc/87/27/82/349872782.db2.gz DWGFDGMECGVPIB-SECBINFHSA-N 0 0 213.302 0.941 10 0 BCAERN COc1cccc2c1C[C@H](C(=O)[O-])[NH2+]C2 ZINC000238362980 537820172 /nfs/dbraw/zinc/82/01/72/537820172.db2.gz OPCZPPDELMJUTC-SECBINFHSA-N 0 0 207.229 0.794 10 0 BCAERN CC(C)COCn1cc(N)c(=O)[nH]c1=O ZINC000714547518 537824129 /nfs/dbraw/zinc/82/41/29/537824129.db2.gz RCNZSFHNKSIZCD-UHFFFAOYSA-N 0 0 213.237 0.161 10 0 BCAERN CN(C)Nc1[nH]c(=NN)ncc1Br ZINC000215357107 349875547 /nfs/dbraw/zinc/87/55/47/349875547.db2.gz GMDJVDRDWVFWGU-UHFFFAOYSA-N 0 0 247.100 0.413 10 0 BCAERN CC1CN(C(=O)[C@@H]2CC[C@H](C(=O)N(C)C)O2)C1 ZINC000334229424 343840948 /nfs/dbraw/zinc/84/09/48/343840948.db2.gz QETIZAFRKLUSND-ZJUUUORDSA-N 0 0 240.303 0.101 10 0 BCAERN Cc1cn(CCN2CCOC2=O)nc1N ZINC000714525590 537822409 /nfs/dbraw/zinc/82/24/09/537822409.db2.gz HAYRHZQEUVGELP-UHFFFAOYSA-N 0 0 210.237 0.226 10 0 BCAERN C[C@]12C[C@@H]3CC[C@@H](CO)N(C1=O)C(=O)[C@@]32C ZINC000208802393 343851220 /nfs/dbraw/zinc/85/12/20/343851220.db2.gz IISPMBHPWWFFJP-RJVLYZLMSA-N 0 0 223.272 0.542 10 0 BCAERN CC[NH+](CC)Cc1ncc(C(=O)[O-])c(=O)[nH]1 ZINC000328358263 537829237 /nfs/dbraw/zinc/82/92/37/537829237.db2.gz PILSZZRJDGPNET-UHFFFAOYSA-N 0 0 225.248 0.722 10 0 BCAERN Nc1nn(CC(=O)NC2CC2)cc1Cl ZINC000069759806 537831815 /nfs/dbraw/zinc/83/18/15/537831815.db2.gz QQMRQXAXFYZTHE-UHFFFAOYSA-N 0 0 214.656 0.397 10 0 BCAERN Cn1cc(CC(=O)c2csnn2)cn1 ZINC000159066705 347000337 /nfs/dbraw/zinc/00/03/37/347000337.db2.gz WTTBWSFHQPSNGF-UHFFFAOYSA-N 0 0 208.246 0.697 10 0 BCAERN Cc1ncccc1CSC[C@H](O)CO ZINC000393688067 343911622 /nfs/dbraw/zinc/91/16/22/343911622.db2.gz WYTRWTSMYZLMTA-SNVBAGLBSA-N 0 0 213.302 0.976 10 0 BCAERN CNC(=O)CCCn1cc(Cl)c(N)n1 ZINC000069759627 537832486 /nfs/dbraw/zinc/83/24/86/537832486.db2.gz UKRIAXOMCJCNPZ-UHFFFAOYSA-N 0 0 216.672 0.645 10 0 BCAERN CN1CCN(N=c2cc(N)[nH]s2)CC1 ZINC000234332799 343941661 /nfs/dbraw/zinc/94/16/61/343941661.db2.gz RXTBSCJOOYTRNN-UHFFFAOYSA-N 0 0 213.310 0.300 10 0 BCAERN CN1CCSC[C@@H]1c1ncnc(N)n1 ZINC000234332463 343942393 /nfs/dbraw/zinc/94/23/93/343942393.db2.gz LMSWHHUPSJOUIB-ZCFIWIBFSA-N 0 0 211.294 0.174 10 0 BCAERN CC[C@H](C(N)=O)n1cc(Cl)c(N)n1 ZINC000069759769 343942810 /nfs/dbraw/zinc/94/28/10/343942810.db2.gz CMUBNHDHOWHNND-RXMQYKEDSA-N 0 0 202.645 0.555 10 0 BCAERN CC(C)CNC(=O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000048418335 343945079 /nfs/dbraw/zinc/94/50/79/343945079.db2.gz URAGMKMFLMKNET-GHMZBOCLSA-N 0 0 228.336 0.868 10 0 BCAERN CNS(=O)(=O)c1cccc(F)c1N ZINC000070008547 343946070 /nfs/dbraw/zinc/94/60/70/343946070.db2.gz UZLZQGPWQBSQHV-UHFFFAOYSA-N 0 0 204.226 0.316 10 0 BCAERN Brc1nnc([C@H]2COCCO2)o1 ZINC000157813518 343918912 /nfs/dbraw/zinc/91/89/12/343918912.db2.gz PURFSEJQBJTLTG-SCSAIBSYSA-N 0 0 235.037 0.920 10 0 BCAERN Brc1nnc(-c2cn[nH]n2)o1 ZINC000157816613 343919505 /nfs/dbraw/zinc/91/95/05/343919505.db2.gz DUTXSLJYEGWYEL-UHFFFAOYSA-N 0 0 215.998 0.617 10 0 BCAERN CCN1CCO[C@@H](CNc2cccnn2)C1 ZINC000126492474 343924288 /nfs/dbraw/zinc/92/42/88/343924288.db2.gz KZIRDICYICFEKD-JTQLQIEISA-N 0 0 222.292 0.609 10 0 BCAERN CNC(=O)c1c(C)[nH]c(=O)nc1SC ZINC000070024244 343947000 /nfs/dbraw/zinc/94/70/00/343947000.db2.gz ALVMROPETMUSMB-UHFFFAOYSA-N 0 0 213.262 0.572 10 0 BCAERN C[C@@H](C[N@@H+]1CCOC(C)(C)C1)C(=O)[O-] ZINC000036232785 343973253 /nfs/dbraw/zinc/97/32/53/343973253.db2.gz IHVIZZMZWIOIDL-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN O=C1O[C@@H]2O[C@H](c3ccccc3)O[C@@H]2[C@@H]1O ZINC000097974013 344042270 /nfs/dbraw/zinc/04/22/70/344042270.db2.gz MEIDXIAKOPACSF-SCVMZPAESA-N 0 0 222.196 0.344 10 0 BCAERN C[C@H](C(=O)NC1CC1)n1cc(C(C)(C)[NH3+])nn1 ZINC000070118854 343948305 /nfs/dbraw/zinc/94/83/05/343948305.db2.gz BJGOPUODGGVEHW-SSDOTTSWSA-N 0 0 237.307 0.312 10 0 BCAERN C[C@H]1C(=O)NCC(=O)N1C/C=C/Cl ZINC000235290130 343950520 /nfs/dbraw/zinc/95/05/20/343950520.db2.gz UEALLTLBPMWZAM-SZKDQXIBSA-N 0 0 202.641 0.086 10 0 BCAERN C[C@@H](N/C=C\C(=O)[O-])C1CC[NH+](C)CC1 ZINC000396472648 347022126 /nfs/dbraw/zinc/02/21/26/347022126.db2.gz CIMLNKFLARSKEL-JVBZPZKUSA-N 0 0 212.293 0.905 10 0 BCAERN CNS(=O)(=O)Nc1ccnc(Cl)c1 ZINC000234393170 343963422 /nfs/dbraw/zinc/96/34/22/343963422.db2.gz OZWWGXUTDUNAJI-UHFFFAOYSA-N 0 0 221.669 0.611 10 0 BCAERN COC(=O)c1cn(Cc2nccnc2C)nn1 ZINC000603252464 349899809 /nfs/dbraw/zinc/89/98/09/349899809.db2.gz CGJFFZUKVUMIHD-UHFFFAOYSA-N 0 0 233.231 0.211 10 0 BCAERN FC(F)CNc1cncc2nnnn21 ZINC000098000802 344109192 /nfs/dbraw/zinc/10/91/92/344109192.db2.gz BAXKJIHFKQWYDL-UHFFFAOYSA-N 0 0 200.152 0.196 10 0 BCAERN Cc1c(F)cccc1NC[C@@H]([NH3+])C(=O)[O-] ZINC000235745512 344079281 /nfs/dbraw/zinc/07/92/81/344079281.db2.gz JHNIAAPPNTVIFD-MRVPVSSYSA-N 0 0 212.224 0.958 10 0 BCAERN CS(=O)(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000082995354 133514041 /nfs/dbraw/zinc/51/40/41/133514041.db2.gz IBWTYJLTTZQSIS-YUMQZZPRSA-N 0 0 207.295 0.087 10 0 BCAERN [NH3+][C@H](Cc1c[nH]cn1)c1ocnc1C(=O)[O-] ZINC000616569310 344170235 /nfs/dbraw/zinc/17/02/35/344170235.db2.gz SMBWROFMFKEWGC-ZCFIWIBFSA-N 0 0 222.204 0.338 10 0 BCAERN O=C([O-])[C@@H](CC1CC[NH2+]CC1)NC(=O)C1CC1 ZINC000616570839 344176250 /nfs/dbraw/zinc/17/62/50/344176250.db2.gz CVOFJQTWIPEGQZ-SNVBAGLBSA-N 0 0 240.303 0.356 10 0 BCAERN C[C@](N)(C(=O)c1cncnc1)C(F)(F)F ZINC000226698996 344140520 /nfs/dbraw/zinc/14/05/20/344140520.db2.gz GVCOLUUHGICDBG-ZETCQYMHSA-N 0 0 219.166 0.939 10 0 BCAERN OCc1nc([C@H]2COCCN2)cs1 ZINC000165852125 344156280 /nfs/dbraw/zinc/15/62/80/344156280.db2.gz OLISRWTUBYUSFJ-ZCFIWIBFSA-N 0 0 200.263 0.296 10 0 BCAERN COC(=O)c1ccnc(N2CCC[C@@H]2CO)c1 ZINC000234628179 344157438 /nfs/dbraw/zinc/15/74/38/344157438.db2.gz MTINZWFFDWXHSO-SNVBAGLBSA-N 0 0 236.271 0.829 10 0 BCAERN Cc1cc(N)cc(S(N)(=O)=O)c1Cl ZINC000165916333 344212340 /nfs/dbraw/zinc/21/23/40/344212340.db2.gz PAYDRBCJCGTONI-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN CSCCCN1CCO[C@H](CO)C1 ZINC000129633612 344215029 /nfs/dbraw/zinc/21/50/29/344215029.db2.gz ZXCWXLHKKLRPGV-VIFPVBQESA-N 0 0 205.323 0.433 10 0 BCAERN CC(=O)N1CCC(C(=O)c2cncn2C)CC1 ZINC000217068535 344182473 /nfs/dbraw/zinc/18/24/73/344182473.db2.gz HHLCTKNYRUNKQG-UHFFFAOYSA-N 0 0 235.287 0.861 10 0 BCAERN CCOC(=O)CNCCn1nc(C)cc1C ZINC000395332056 344237569 /nfs/dbraw/zinc/23/75/69/344237569.db2.gz TUGAGZHUTOUVFW-UHFFFAOYSA-N 0 0 225.292 0.653 10 0 BCAERN CCOC(=O)[C@H](O)COc1ccc(C#N)cc1 ZINC000217474673 344196925 /nfs/dbraw/zinc/19/69/25/344196925.db2.gz GBIVJROKWFCOGF-LLVKDONJSA-N 0 0 235.239 0.861 10 0 BCAERN O=C1CCCC[C@@H]1CN1CCS(=O)CC1 ZINC000060720329 344198455 /nfs/dbraw/zinc/19/84/55/344198455.db2.gz SMNSLWKIRVLYRM-SNVBAGLBSA-N 0 0 229.345 0.810 10 0 BCAERN COC1CC(C(=O)NC[C@H]2CCC[C@H]2O)C1 ZINC000625870284 344245344 /nfs/dbraw/zinc/24/53/44/344245344.db2.gz LYPZPYHAUKUJGY-AGVGLQIMSA-N 0 0 227.304 0.689 10 0 BCAERN COC1CC(N2C(=S)N=NC2N)C1 ZINC000234809198 344268818 /nfs/dbraw/zinc/26/88/18/344268818.db2.gz XQHYMTXBSONHDU-UHFFFAOYSA-N 0 0 200.267 0.499 10 0 BCAERN O=C([C@H]1CCS(=O)(=O)C1)[C@H]1CCCO1 ZINC000149423344 347043781 /nfs/dbraw/zinc/04/37/81/347043781.db2.gz BWRNILMKSKUDJL-JGVFFNPUSA-N 0 0 218.274 0.169 10 0 BCAERN Cc1nccc(N2CC[C@H](CCO)C2)n1 ZINC000161928110 133517039 /nfs/dbraw/zinc/51/70/39/133517039.db2.gz XETZYKMSQAMGQI-SNVBAGLBSA-N 0 0 207.277 0.994 10 0 BCAERN CCOC[C@H](C)N[C@@H](C)c1nncn1C ZINC000133242361 344316189 /nfs/dbraw/zinc/31/61/89/344316189.db2.gz UVVPDPSJGFBPDD-IUCAKERBSA-N 0 0 212.297 0.891 10 0 BCAERN C[C@H](O)CN1CCN(c2cccccc2=O)CC1 ZINC000027999469 344324301 /nfs/dbraw/zinc/32/43/01/344324301.db2.gz VDBDYTLFWHTZSO-LBPRGKRZSA-N 0 0 248.326 0.550 10 0 BCAERN Cn1nnnc1N[C@@H]1CCc2cc(N)ccc21 ZINC000094093029 344326117 /nfs/dbraw/zinc/32/61/17/344326117.db2.gz CJQOGVSCTRFDGP-SNVBAGLBSA-N 0 0 230.275 0.892 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@H]1O ZINC000395472942 344330211 /nfs/dbraw/zinc/33/02/11/344330211.db2.gz IWDOGDXZGDKEQM-RCZSTQMZSA-N 0 0 225.288 0.251 10 0 BCAERN CSCCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000600592970 344331541 /nfs/dbraw/zinc/33/15/41/344331541.db2.gz RNBGKKSAGSDTBL-BDAKNGLRSA-N 0 0 233.333 0.396 10 0 BCAERN CSCCC(=O)N[C@H]1CCOC[C@H]1O ZINC000600582814 344303605 /nfs/dbraw/zinc/30/36/05/344303605.db2.gz AWJPVNUVVRHLBI-JGVFFNPUSA-N 0 0 219.306 0.006 10 0 BCAERN CC[C@]1(C(=O)N(C)[C@@H](C)C(=O)[O-])CCC[NH2+]1 ZINC000215341558 344437127 /nfs/dbraw/zinc/43/71/27/344437127.db2.gz QJEHAYPQMQLFNF-GZMMTYOYSA-N 0 0 228.292 0.450 10 0 BCAERN Cn1nc2ccc(Br)cn2c1=O ZINC000217978664 344428286 /nfs/dbraw/zinc/42/82/86/344428286.db2.gz XHIRGJOCHASTDA-UHFFFAOYSA-N 0 0 228.049 0.796 10 0 BCAERN NN1C(=S)N=NC1C1CCSCC1 ZINC000402125176 344433013 /nfs/dbraw/zinc/43/30/13/344433013.db2.gz FWZXRFZUDXONOR-UHFFFAOYSA-N 0 0 216.335 0.891 10 0 BCAERN O=C1CCOC[C@@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000236413143 344373924 /nfs/dbraw/zinc/37/39/24/344373924.db2.gz LUQMAOPTBGBMAH-HTQZYQBOSA-N 0 0 218.274 0.027 10 0 BCAERN C[C@@H]1C[C@@H](C)N(S(=O)(=O)CCO)C1 ZINC000158071809 344396479 /nfs/dbraw/zinc/39/64/79/344396479.db2.gz WGKNOZXLIYYIAG-HTQZYQBOSA-N 0 0 207.295 0.039 10 0 BCAERN C[C@H]1C[C@H](C)N(S(=O)(=O)CCO)C1 ZINC000158071659 344396567 /nfs/dbraw/zinc/39/65/67/344396567.db2.gz WGKNOZXLIYYIAG-YUMQZZPRSA-N 0 0 207.295 0.039 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C[C@@H]1CCC(=O)N1 ZINC000220473858 344401300 /nfs/dbraw/zinc/40/13/00/344401300.db2.gz PXRWBQDDITVLRD-UWVGGRQHSA-N 0 0 240.303 0.293 10 0 BCAERN C[C@@H](C1N=NC(=S)N1)S(C)(=O)=O ZINC000167781664 347051870 /nfs/dbraw/zinc/05/18/70/347051870.db2.gz MPIQQBCAQLWEAT-VKHMYHEASA-N 0 0 207.280 0.199 10 0 BCAERN CC(C)(C)N1CCC[C@H]1S(N)(=O)=O ZINC000616607007 344464501 /nfs/dbraw/zinc/46/45/01/344464501.db2.gz BKQWPVZWHYVDBQ-SSDOTTSWSA-N 0 0 206.311 0.495 10 0 BCAERN NS(=O)(=O)Cc1cn2ccsc2n1 ZINC000149432795 347052374 /nfs/dbraw/zinc/05/23/74/347052374.db2.gz KKSYQCWWTSPIKX-UHFFFAOYSA-N 0 0 217.275 0.184 10 0 BCAERN O=S1(=O)CCCC[C@H]1C1N=NC(=S)N1 ZINC000167781406 347052462 /nfs/dbraw/zinc/05/24/62/347052462.db2.gz LGAVFFFWSDBSOH-YFKPBYRVSA-N 0 0 233.318 0.733 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(F)cc(F)c1O ZINC000044329890 344538479 /nfs/dbraw/zinc/53/84/79/344538479.db2.gz DXWDDTDVIZZNFC-QMMMGPOBSA-N 0 0 231.198 0.713 10 0 BCAERN CC(C)[C@@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110361849 344552697 /nfs/dbraw/zinc/55/26/97/344552697.db2.gz FOTRVVNOWVYRPF-UWVGGRQHSA-N 0 0 224.304 0.770 10 0 BCAERN O=c1cc[nH]c(=O)n1Cc1cncs1 ZINC000220658199 344563392 /nfs/dbraw/zinc/56/33/92/344563392.db2.gz OOVBPUZPDLPJQT-UHFFFAOYSA-N 0 0 209.230 0.041 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)[C@@H]1CCOC1 ZINC000158233304 344568652 /nfs/dbraw/zinc/56/86/52/344568652.db2.gz RHUIPRLWQJWFOG-ZJUUUORDSA-N 0 0 213.277 0.049 10 0 BCAERN CCOC(=O)Cc1cnc(N)c(C#N)c1 ZINC000396049435 344589987 /nfs/dbraw/zinc/58/99/87/344589987.db2.gz BPEGVLULILRHRX-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(C#N)n1 ZINC000396063234 344593002 /nfs/dbraw/zinc/59/30/02/344593002.db2.gz XOACAPJATVNSQX-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN O=C(CN1CCSC1=O)[C@@H]1CCOC1 ZINC000158298157 344582559 /nfs/dbraw/zinc/58/25/59/344582559.db2.gz FXYQUXGGMHPUDG-SSDOTTSWSA-N 0 0 215.274 0.761 10 0 BCAERN O=C(CN1C(=O)CCC1=O)C1CCCC1 ZINC000158291050 344583958 /nfs/dbraw/zinc/58/39/58/344583958.db2.gz YYVQZLAUFROTFO-UHFFFAOYSA-N 0 0 209.245 0.895 10 0 BCAERN COC(=O)c1cc(C#N)cc(CO)c1F ZINC000396145467 344618540 /nfs/dbraw/zinc/61/85/40/344618540.db2.gz STECZIXXENZLTM-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1cc(CO)c(C#N)cc1F ZINC000396143347 344617045 /nfs/dbraw/zinc/61/70/45/344617045.db2.gz MHATYPAHQLRKMM-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN O=c1cc[nH]c(=O)n1Cc1cccs1 ZINC000220841008 344603989 /nfs/dbraw/zinc/60/39/89/344603989.db2.gz GUAXPTNJGYETSS-UHFFFAOYSA-N 0 0 208.242 0.646 10 0 BCAERN NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1F ZINC000396110225 344605539 /nfs/dbraw/zinc/60/55/39/344605539.db2.gz GLWNTQNIQJEFJJ-UHFFFAOYSA-N 0 0 238.171 0.520 10 0 BCAERN C[C@H](NC(=O)c1ccc(N)nc1)[C@@H]1CCCO1 ZINC000050212352 344657526 /nfs/dbraw/zinc/65/75/26/344657526.db2.gz JEXWFHLLPFGHRE-WPRPVWTQSA-N 0 0 235.287 0.961 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)nc1)[C@H]1CCCO1 ZINC000050212355 344657554 /nfs/dbraw/zinc/65/75/54/344657554.db2.gz JEXWFHLLPFGHRE-PSASIEDQSA-N 0 0 235.287 0.961 10 0 BCAERN CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CO ZINC000113531995 344665540 /nfs/dbraw/zinc/66/55/40/344665540.db2.gz ZFMZQYSBINYTHP-SECBINFHSA-N 0 0 230.308 0.530 10 0 BCAERN CCOC(=O)Cc1c(N)cc(N)cc1C#N ZINC000396147027 344620568 /nfs/dbraw/zinc/62/05/68/344620568.db2.gz DOWGIDNKQVXBIK-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1ccc(CO)c(C#N)c1F ZINC000396149338 344623050 /nfs/dbraw/zinc/62/30/50/344623050.db2.gz IMGDUQTWQUTBGI-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(N)c(N)cc1C#N ZINC000396150165 344623247 /nfs/dbraw/zinc/62/32/47/344623247.db2.gz JTKQWBGGUITWGD-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1ccc(C#N)c(N)c1N ZINC000396151433 344624175 /nfs/dbraw/zinc/62/41/75/344624175.db2.gz LNDNTSNZCBWBKD-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN CCOC(=O)c1c(N)ccc(N)c1C#N ZINC000396156932 344628132 /nfs/dbraw/zinc/62/81/32/344628132.db2.gz IVYDCSUZFQQDRX-UHFFFAOYSA-N 0 0 205.217 0.899 10 0 BCAERN Cc1n[nH]c(=S)n1[C@H]1CCCNC1=O ZINC000050396784 344682421 /nfs/dbraw/zinc/68/24/21/344682421.db2.gz WGPBRHQKVADJHQ-LURJTMIESA-N 0 0 212.278 0.700 10 0 BCAERN C[C@@H](NC(=S)NC1CC1)c1nc[nH]n1 ZINC000230417526 344649088 /nfs/dbraw/zinc/64/90/88/344649088.db2.gz QIRPPEPICCIHQW-RXMQYKEDSA-N 0 0 211.294 0.492 10 0 BCAERN [NH3+][C@H]1CCN(c2ccc(C(=O)[O-])nc2)C1 ZINC000158718157 344731233 /nfs/dbraw/zinc/73/12/33/344731233.db2.gz SHROGMAYZXVCTR-ZETCQYMHSA-N 0 0 207.233 0.317 10 0 BCAERN COC(=O)C1=C(NC(N)=O)CCS1 ZINC000117240961 344742397 /nfs/dbraw/zinc/74/23/97/344742397.db2.gz PFAOCDSQAKKRGE-UHFFFAOYSA-N 0 0 202.235 0.176 10 0 BCAERN CO[C@H]1CCN(C2N=NC(=S)N2C)C1 ZINC000235003907 344744121 /nfs/dbraw/zinc/74/41/21/344744121.db2.gz KXBDIVUZKWMJQF-LURJTMIESA-N 0 0 214.294 0.329 10 0 BCAERN Cc1cc(C(=N)NO)nc(N(C)C(C)C)n1 ZINC000115415583 344708935 /nfs/dbraw/zinc/70/89/35/344708935.db2.gz LXEAHQAXBOJMQK-UHFFFAOYSA-N 0 0 223.280 0.934 10 0 BCAERN Nc1cn(CC[C@H]2CCOC2)ccc1=O ZINC000400583948 537858925 /nfs/dbraw/zinc/85/89/25/537858925.db2.gz MNJAZPFYIBHQLZ-VIFPVBQESA-N 0 0 208.261 0.857 10 0 BCAERN COC(=O)c1cncnc1N[C@H]1CCO[C@@H]1C ZINC000304153194 537860149 /nfs/dbraw/zinc/86/01/49/537860149.db2.gz ICCWRIQLBLEDIF-APPZFPTMSA-N 0 0 237.259 0.853 10 0 BCAERN Nc1c(Cl)ncn(C[C@@H]2CCOC2)c1=O ZINC000166277255 344840017 /nfs/dbraw/zinc/84/00/17/344840017.db2.gz FXECXBLTWRQCAU-LURJTMIESA-N 0 0 229.667 0.515 10 0 BCAERN C[NH2+][C@@H](CCn1cc(C)nc1C)C(=O)[O-] ZINC000715151497 537865807 /nfs/dbraw/zinc/86/58/07/537865807.db2.gz VWPINICVVIGFHO-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN NC(=O)Cn1cnc(Cl)c(Cl)c1=O ZINC000166296054 344846338 /nfs/dbraw/zinc/84/63/38/344846338.db2.gz GWSINXHBZVAFDG-UHFFFAOYSA-N 0 0 222.031 0.035 10 0 BCAERN CS[C@H]1CCC[C@H](NC(=S)NN)C1 ZINC000235216929 344846644 /nfs/dbraw/zinc/84/66/44/344846644.db2.gz OAOAYPMTZZCHAX-BQBZGAKWSA-N 0 0 219.379 0.998 10 0 BCAERN COC(=O)C(=O)N(Cc1ccoc1)C1CC1 ZINC000675053405 537865777 /nfs/dbraw/zinc/86/57/77/537865777.db2.gz JZMLLLSTGZNYSJ-UHFFFAOYSA-N 0 0 223.228 0.944 10 0 BCAERN CO[C@@]1(C(=O)NCC(C)C)CCOC1 ZINC000352215655 344852357 /nfs/dbraw/zinc/85/23/57/344852357.db2.gz AIVUOAXIERISHR-JTQLQIEISA-N 0 0 201.266 0.564 10 0 BCAERN CS[C@@H]1CCC[C@H]1N1CNCC1=O ZINC000235234857 344853040 /nfs/dbraw/zinc/85/30/40/344853040.db2.gz ZJYCNCHUYDUYHW-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H](O)[C@@H](O)c1cc(Cl)cnc1N ZINC000235242950 344856231 /nfs/dbraw/zinc/85/62/31/344856231.db2.gz UMTMMNZRRUQPFD-CLZZGJSISA-N 0 0 202.641 0.731 10 0 BCAERN C[C@@H]1CC(=O)N(C[C@@H](O)C(F)F)C1=O ZINC000235262069 344862588 /nfs/dbraw/zinc/86/25/88/344862588.db2.gz OSPKZHJACPQOJI-RFZPGFLSSA-N 0 0 207.176 0.007 10 0 BCAERN Cc1cc(N)nn1CCn1ccnc1C ZINC000300913950 537869034 /nfs/dbraw/zinc/86/90/34/537869034.db2.gz SHQVBQZQPASEHH-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN O=S(=O)(c1cccc(F)c1)N1CC(O)C1 ZINC000062809635 347084773 /nfs/dbraw/zinc/08/47/73/347084773.db2.gz NRGACQNPQMWRKI-UHFFFAOYSA-N 0 0 231.248 0.191 10 0 BCAERN CCN(CC)C(=O)C[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000385098091 344888133 /nfs/dbraw/zinc/88/81/33/344888133.db2.gz ZERDINHBRDKYJH-QWRGUYRKSA-N 0 0 228.336 0.700 10 0 BCAERN C[C@@H]1SCC[C@@]1(O)Cc1nnn(C)n1 ZINC000235352746 344893510 /nfs/dbraw/zinc/89/35/10/344893510.db2.gz QIVPTAOOWVCQLT-POYBYMJQSA-N 0 0 214.294 0.009 10 0 BCAERN C[C@@H]1SCC[C@H]1[NH+]1CC(C(=O)[O-])C1 ZINC000235367004 344894610 /nfs/dbraw/zinc/89/46/10/344894610.db2.gz AGMIETRDGDPFHP-POYBYMJQSA-N 0 0 201.291 0.897 10 0 BCAERN CCCNC(=O)[C@H](C)n1cc(C)c(N)n1 ZINC000069760282 537871457 /nfs/dbraw/zinc/87/14/57/537871457.db2.gz CGTLTHYWGCVQQC-QMMMGPOBSA-N 0 0 210.281 0.861 10 0 BCAERN C[C@@]1(O)CCN(c2ccc(C=O)cn2)C1 ZINC000235383359 344899053 /nfs/dbraw/zinc/89/90/53/344899053.db2.gz LPPCPGUYOWJFGP-LLVKDONJSA-N 0 0 206.245 0.855 10 0 BCAERN O[C@@H]1CCOC[C@@H]1OCC(F)(F)F ZINC000044192027 344899175 /nfs/dbraw/zinc/89/91/75/344899175.db2.gz NXRJFEXBUYLXAO-RITPCOANSA-N 0 0 200.156 0.715 10 0 BCAERN CC(=O)C[C@@H](C)N1CCCS(=O)(=O)CC1 ZINC000235404935 344904213 /nfs/dbraw/zinc/90/42/13/344904213.db2.gz BCDBZPZMERTVTA-SECBINFHSA-N 0 0 233.333 0.475 10 0 BCAERN Cc1nn([C@@H]2CCN(C)C2=O)c(C)c1N ZINC000070583505 537872141 /nfs/dbraw/zinc/87/21/41/537872141.db2.gz YIOGOASTOSWIPB-MRVPVSSYSA-N 0 0 208.265 0.485 10 0 BCAERN C[C@@H]1C[C@@H](NCc2ncn(C)n2)CS1 ZINC000235421597 344906288 /nfs/dbraw/zinc/90/62/88/344906288.db2.gz AXJPXNYUJSWIEK-HTQZYQBOSA-N 0 0 212.322 0.799 10 0 BCAERN C[C@H](CO)NC(=O)c1cc(F)cnc1Cl ZINC000235486233 344923910 /nfs/dbraw/zinc/92/39/10/344923910.db2.gz POCNXQQFUDAPAG-RXMQYKEDSA-N 0 0 232.642 0.985 10 0 BCAERN C[C@@H](CC[NH3+])Nc1nc[n-]c(=O)c1Cl ZINC000166511340 344913943 /nfs/dbraw/zinc/91/39/43/344913943.db2.gz FFTVYGPLWMDQAJ-YFKPBYRVSA-N 0 0 216.672 0.573 10 0 BCAERN C[C@H](CC[NH3+])Nc1nc[n-]c(=O)c1Cl ZINC000166511450 344914372 /nfs/dbraw/zinc/91/43/72/344914372.db2.gz FFTVYGPLWMDQAJ-RXMQYKEDSA-N 0 0 216.672 0.573 10 0 BCAERN C[C@@]1(O)CCN(Cc2nnsc2N)C1 ZINC000235464754 344920845 /nfs/dbraw/zinc/92/08/45/344920845.db2.gz OASZKUUVNTZJGU-MRVPVSSYSA-N 0 0 214.294 0.077 10 0 BCAERN C[NH2+][C@@H](Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704363 537879985 /nfs/dbraw/zinc/87/99/85/537879985.db2.gz OBLOHKNZVLATHI-ZETCQYMHSA-N 0 0 217.656 0.518 10 0 BCAERN C[C@H](O)[C@@H](O)c1cc(Cl)cnc1N ZINC000235603659 344953130 /nfs/dbraw/zinc/95/31/30/344953130.db2.gz UMTMMNZRRUQPFD-MHTLYPKNSA-N 0 0 202.641 0.731 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1ncc(Cl)c1C ZINC000070704515 537880230 /nfs/dbraw/zinc/88/02/30/537880230.db2.gz RFBXXXHFBAANGH-QMMMGPOBSA-N 0 0 231.683 0.735 10 0 BCAERN Cc1ccn(C[C@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000070686367 537877674 /nfs/dbraw/zinc/87/76/74/537877674.db2.gz PSSVNORHIQKZLD-SNVBAGLBSA-N 0 0 209.249 0.384 10 0 BCAERN Cc1ccnn1C[C@@H]([NH2+]C(C)C)C(=O)[O-] ZINC000070686881 537878692 /nfs/dbraw/zinc/87/86/92/537878692.db2.gz FPTTVCRDHMBRKM-SECBINFHSA-N 0 0 211.265 0.643 10 0 BCAERN CCN[C@H](Cn1ccc(C)n1)C(=O)OC ZINC000070686420 537878725 /nfs/dbraw/zinc/87/87/25/537878725.db2.gz FBFCVLLWSYPURU-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](C)[C@@H]1C(=O)[O-] ZINC000235557684 344941079 /nfs/dbraw/zinc/94/10/79/344941079.db2.gz JOFIZXFKBWPLRI-XFWSIPNHSA-N 0 0 215.293 0.941 10 0 BCAERN C[C@H](c1nccc(=S)[nH]1)S(C)(=O)=O ZINC000235580135 344946587 /nfs/dbraw/zinc/94/65/87/344946587.db2.gz XXKCYCHEXACCIL-RXMQYKEDSA-N 0 0 218.303 0.871 10 0 BCAERN C[C@H](O)[C@H]1CCN(c2cc(N)ns2)C1 ZINC000235577287 344947887 /nfs/dbraw/zinc/94/78/87/344947887.db2.gz UQIKRHQZHYQKBA-BQBZGAKWSA-N 0 0 213.306 0.932 10 0 BCAERN CO[C@@H]1CCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000061591262 345011039 /nfs/dbraw/zinc/01/10/39/345011039.db2.gz VMZGYGJDPDXPBY-PHDIDXHHSA-N 0 0 215.278 0.974 10 0 BCAERN O=c1[nH][nH]c(=S)n1C1CCOCC1 ZINC000061591214 345011057 /nfs/dbraw/zinc/01/10/57/345011057.db2.gz MLJLPQDZDWZTBB-UHFFFAOYSA-N 0 0 201.251 0.585 10 0 BCAERN CO[C@H]1CCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000061591263 345011136 /nfs/dbraw/zinc/01/11/36/345011136.db2.gz VMZGYGJDPDXPBY-RITPCOANSA-N 0 0 215.278 0.974 10 0 BCAERN Cc1nn(C[C@@](C)([NH3+])C(=O)[O-])cc1Cl ZINC000070704315 537881055 /nfs/dbraw/zinc/88/10/55/537881055.db2.gz FCPMDWUOEQKBDR-MRVPVSSYSA-N 0 0 217.656 0.647 10 0 BCAERN C[C@H](c1ccccn1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000247960375 344990980 /nfs/dbraw/zinc/99/09/80/344990980.db2.gz DIVQVSIIZCONJF-KOLCDFICSA-N 0 0 235.287 0.501 10 0 BCAERN NC(=O)[C@@]1(O)CCCN(c2ccncc2F)C1 ZINC000641584680 362522235 /nfs/dbraw/zinc/52/22/35/362522235.db2.gz XWLLFWPKVKKFDX-LLVKDONJSA-N 0 0 239.250 0.037 10 0 BCAERN Nc1ncn(C[C@@H]2C[C@@H]3CCC[C@H]3O2)n1 ZINC000720858651 537888145 /nfs/dbraw/zinc/88/81/45/537888145.db2.gz BAKCZFPHMPQJBB-XHNCKOQMSA-N 0 0 208.265 0.818 10 0 BCAERN Cc1ccc(S(=O)(=O)NC[C@H](C)O)c(N)c1 ZINC000035599596 178825491 /nfs/dbraw/zinc/82/54/91/178825491.db2.gz LMKZSNFPIOMVQZ-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN NS(=O)(=O)c1cccnc1OC(F)(F)F ZINC000238628212 345097612 /nfs/dbraw/zinc/09/76/12/345097612.db2.gz QGMFODYOVVEZMY-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN C[C@H]1OCC[C@@H]1CN1C(=S)N=NC1N ZINC000235681881 345166676 /nfs/dbraw/zinc/16/66/76/345166676.db2.gz ZNYABMRTVAYFTB-PHDIDXHHSA-N 0 0 214.294 0.574 10 0 BCAERN CCc1cnn(C[C@@](C)(N)C(=O)OC)c1 ZINC000402030606 537889818 /nfs/dbraw/zinc/88/98/18/537889818.db2.gz VZXAENZOCONUIW-SNVBAGLBSA-N 0 0 211.265 0.336 10 0 BCAERN [NH3+][C@@H](Cn1cc(C2CCC2)cn1)C(=O)[O-] ZINC000402085231 537890449 /nfs/dbraw/zinc/89/04/49/537890449.db2.gz DESRYFUYOCXHOV-VIFPVBQESA-N 0 0 209.249 0.563 10 0 BCAERN CCNc1noc(N)c1S(C)(=O)=O ZINC000227699888 345157973 /nfs/dbraw/zinc/15/79/73/345157973.db2.gz ILJBNMLWRQVKBC-UHFFFAOYSA-N 0 0 205.239 0.092 10 0 BCAERN O=C(NCCC1(F)CCC1)[C@@H]1CNC(=O)C1 ZINC000561701102 345219894 /nfs/dbraw/zinc/21/98/94/345219894.db2.gz HVBBSNOSXDFPOX-QMMMGPOBSA-N 0 0 228.267 0.521 10 0 BCAERN NC(=O)c1nn(C[C@@H]2CCCS2)cc1N ZINC000715883082 537894353 /nfs/dbraw/zinc/89/43/53/537894353.db2.gz RAHMNHGLZSUJCC-LURJTMIESA-N 0 0 226.305 0.460 10 0 BCAERN CCCCOC[C@H](O)CN1CCOC[C@H]1C ZINC000300228707 345284891 /nfs/dbraw/zinc/28/48/91/345284891.db2.gz AJTUMKAMCXEINP-VXGBXAGGSA-N 0 0 231.336 0.885 10 0 BCAERN Cn1nc(Cl)n([C@H]2CCOC2)c1=O ZINC000148167618 345287392 /nfs/dbraw/zinc/28/73/92/345287392.db2.gz RJQBIRHNXBONHQ-YFKPBYRVSA-N 0 0 203.629 0.197 10 0 BCAERN CNc1cc(C(=O)N(C)OC)ccc1N ZINC000168224526 345294771 /nfs/dbraw/zinc/29/47/71/345294771.db2.gz GSXVWRDXOMUAKS-UHFFFAOYSA-N 0 0 209.249 0.944 10 0 BCAERN CC(=O)c1c[nH]c(=O)n(CC(F)F)c1=O ZINC000148209901 345323823 /nfs/dbraw/zinc/32/38/23/345323823.db2.gz LBQPTYBGDNASES-UHFFFAOYSA-N 0 0 218.159 0.004 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@H]2COCCN2)C1 ZINC000158475590 345337962 /nfs/dbraw/zinc/33/79/62/345337962.db2.gz NPKWRYRBCYVTIN-WDEREUQCSA-N 0 0 226.320 0.479 10 0 BCAERN N=C1NC(=O)[C@H](c2cccc(Cl)c2)N1 ZINC000133429981 345374385 /nfs/dbraw/zinc/37/43/85/345374385.db2.gz LLPWVDMMNHTLCD-ZETCQYMHSA-N 0 0 209.636 0.826 10 0 BCAERN CC(C)c1cc(NC(=O)[C@@H]2CNC(=O)C2)n[nH]1 ZINC000134445900 345412819 /nfs/dbraw/zinc/41/28/19/345412819.db2.gz QEHUFALTGMDIMY-ZETCQYMHSA-N 0 0 236.275 0.608 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@H](CO)C2)s1 ZINC000088093255 133547060 /nfs/dbraw/zinc/54/70/60/133547060.db2.gz CSQBKEANJDBJJJ-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN CSC(C)(C)CN1C[C@H](O)CC1=O ZINC000229138782 345440540 /nfs/dbraw/zinc/44/05/40/345440540.db2.gz CZTXIFATMVAJAX-SSDOTTSWSA-N 0 0 203.307 0.721 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000070212418 345493412 /nfs/dbraw/zinc/49/34/12/345493412.db2.gz NOFIEXINAIWSOC-BDAKNGLRSA-N 0 0 223.276 0.751 10 0 BCAERN CC[C@H]1c2cc3n(c(=O)c2COC1=O)CCC3=O ZINC000136309377 345502811 /nfs/dbraw/zinc/50/28/11/345502811.db2.gz PUGYUNLZHPTCON-ZETCQYMHSA-N 0 0 247.250 0.985 10 0 BCAERN O=S1(=O)CCc2nnc(Cl)cc2C1 ZINC000054930891 345563516 /nfs/dbraw/zinc/56/35/16/345563516.db2.gz KEESSZFEXPEZAL-UHFFFAOYSA-N 0 0 218.665 0.601 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1ncnc2c1CCC2 ZINC000378800054 345575688 /nfs/dbraw/zinc/57/56/88/345575688.db2.gz SWOMFEUZVUEILF-OIBJUYFYSA-N 0 0 205.261 0.758 10 0 BCAERN Nc1nn(CCc2cnccn2)cc1Cl ZINC000402793611 537899497 /nfs/dbraw/zinc/89/94/97/537899497.db2.gz LYINNJTZDTZBGE-UHFFFAOYSA-N 0 0 223.667 0.982 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1cc(C2CC2)ncn1 ZINC000641689111 362609266 /nfs/dbraw/zinc/60/92/66/362609266.db2.gz PCRFHSFKTIVFON-GXSJLCMTSA-N 0 0 235.287 0.916 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1cc(C2CC2)ncn1 ZINC000641689117 362609588 /nfs/dbraw/zinc/60/95/88/362609588.db2.gz PCRFHSFKTIVFON-ONGXEEELSA-N 0 0 235.287 0.916 10 0 BCAERN CCOC(=O)c1noc(-c2cc(C)[nH]n2)n1 ZINC000716675756 537902628 /nfs/dbraw/zinc/90/26/28/537902628.db2.gz VTKHYVGZBAZSFB-UHFFFAOYSA-N 0 0 222.204 0.945 10 0 BCAERN CC(C)OC(=O)NCCCC(=O)N(C)C ZINC000390259362 259384199 /nfs/dbraw/zinc/38/41/99/259384199.db2.gz HGBYVORXUCJXGR-UHFFFAOYSA-N 0 0 216.281 0.989 10 0 BCAERN Cc1nc2nc(=O)c3c(n2[nH]1)CO[C@@H]3C ZINC000405854374 537906876 /nfs/dbraw/zinc/90/68/76/537906876.db2.gz NNOCZTMTJVWFHF-SCSAIBSYSA-N 0 0 206.205 0.317 10 0 BCAERN C[C@@H](c1ccc[nH]1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253605843 345692266 /nfs/dbraw/zinc/69/22/66/345692266.db2.gz CWRGNUXMUJZJBV-WCBMZHEXSA-N 0 0 223.276 0.434 10 0 BCAERN C[C@@H](c1ccccn1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253606153 345692308 /nfs/dbraw/zinc/69/23/08/345692308.db2.gz JKMZMVXXKJMENX-GXSJLCMTSA-N 0 0 235.287 0.501 10 0 BCAERN C[C@@H](c1nccs1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000253605392 345692353 /nfs/dbraw/zinc/69/23/53/345692353.db2.gz VJOJGQJLRCUZCS-JGVFFNPUSA-N 0 0 241.316 0.563 10 0 BCAERN CCOC(=O)C1=C(O)[C@@H](C(=O)OCC)CC1 ZINC000084231309 345751688 /nfs/dbraw/zinc/75/16/88/345751688.db2.gz ZDFAMXRFONKUCX-YUMQZZPRSA-N 0 0 228.244 0.708 10 0 BCAERN CCOC(=O)C1=C(O)[C@H](C(=O)OCC)CC1 ZINC000084231307 345751884 /nfs/dbraw/zinc/75/18/84/345751884.db2.gz ZDFAMXRFONKUCX-OCAPTIKFSA-N 0 0 228.244 0.708 10 0 BCAERN O=C1COCCN1c1cc(F)cc(CO)c1F ZINC000114361034 345756586 /nfs/dbraw/zinc/75/65/86/345756586.db2.gz NGAPNLAMKFGIAQ-UHFFFAOYSA-N 0 0 243.209 0.820 10 0 BCAERN COC(=O)C1=C(C)[C@@H](C(=O)OC)CCC1=O ZINC000117779603 345756671 /nfs/dbraw/zinc/75/66/71/345756671.db2.gz RMZIYNYYCVNEQS-ZETCQYMHSA-N 0 0 226.228 0.628 10 0 BCAERN CC1CC(C(=O)N(C)Cc2nc[nH]n2)C1 ZINC000562917833 345707610 /nfs/dbraw/zinc/70/76/10/345707610.db2.gz VIMKVQIINVPGBI-UHFFFAOYSA-N 0 0 208.265 0.809 10 0 BCAERN CCOC(=O)[C@@H](CC)N[C@@H](C)COC ZINC000082757697 345721071 /nfs/dbraw/zinc/72/10/71/345721071.db2.gz DGUSFIYOTVRNJG-DTWKUNHWSA-N 0 0 203.282 0.953 10 0 BCAERN Cn1ncc(Cl)c1[C@@H](O)c1cn[nH]c1 ZINC000306149322 537908497 /nfs/dbraw/zinc/90/84/97/537908497.db2.gz AGAVBNZJLAVLHO-QMMMGPOBSA-N 0 0 212.640 0.878 10 0 BCAERN CCOC(=O)C(=O)C[C@H]1COC(C)(C)O1 ZINC000207488713 345758450 /nfs/dbraw/zinc/75/84/50/345758450.db2.gz QOEBQPHGJGOOLE-ZETCQYMHSA-N 0 0 216.233 0.660 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[S@@](=O)C1 ZINC000033802810 345811654 /nfs/dbraw/zinc/81/16/54/345811654.db2.gz SWQRSKOVULLJEE-MDAAJZPYSA-N 0 0 221.278 0.574 10 0 BCAERN C[C@@](O)(C(N)=O)c1ccc(F)cc1F ZINC000050977481 345766862 /nfs/dbraw/zinc/76/68/62/345766862.db2.gz JNYIQELMJBPKOK-VIFPVBQESA-N 0 0 201.172 0.658 10 0 BCAERN CCCC[C@@H]1C(=O)NC2=C(C1=O)[C@@H](C)C(=O)N2 ZINC000257351578 345773454 /nfs/dbraw/zinc/77/34/54/345773454.db2.gz FYNNMPMUFJBCEZ-CSMHCCOUSA-N 0 0 236.271 0.683 10 0 BCAERN NC(=S)c1ncn([C@H]2CCCCO2)n1 ZINC000139124157 345792039 /nfs/dbraw/zinc/79/20/39/345792039.db2.gz VIVLGPWOYUQLGI-ZCFIWIBFSA-N 0 0 212.278 0.611 10 0 BCAERN NC(=O)N[C@@H]1NC(=O)Oc2ccccc21 ZINC000169527454 345847210 /nfs/dbraw/zinc/84/72/10/345847210.db2.gz MJRBAZQOEOURPT-SSDOTTSWSA-N 0 0 207.189 0.456 10 0 BCAERN Cn1nc(N2CCC(C=O)CC2)ccc1=O ZINC000141927117 345859496 /nfs/dbraw/zinc/85/94/96/345859496.db2.gz WFFNQRLYNQCFGX-UHFFFAOYSA-N 0 0 221.260 0.196 10 0 BCAERN Cn1ncc(N)c1N1CCC[C@@](C)(O)CC1 ZINC000219612785 345859520 /nfs/dbraw/zinc/85/95/20/345859520.db2.gz XFUPFUDRJWDPLR-LLVKDONJSA-N 0 0 224.308 0.744 10 0 BCAERN COc1ncc([C@@H](O)c2cn[nH]c2)s1 ZINC000306200895 537912942 /nfs/dbraw/zinc/91/29/42/537912942.db2.gz MVFKQCMEKCFRLT-ZETCQYMHSA-N 0 0 211.246 0.957 10 0 BCAERN CC1(C)CN(CC(F)(F)CN)CCO1 ZINC000306255307 537912974 /nfs/dbraw/zinc/91/29/74/537912974.db2.gz VHNSYFIXMODOEI-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN CC(=O)OC[C@@H](CO)NC(=O)OC(C)(C)C ZINC000034566889 345832266 /nfs/dbraw/zinc/83/22/66/345832266.db2.gz XUMANEYOPMWIJX-MRVPVSSYSA-N 0 0 233.264 0.435 10 0 BCAERN Cn1cc(C(F)(F)F)c(=O)n(C)c1=O ZINC000034484929 345835231 /nfs/dbraw/zinc/83/52/31/345835231.db2.gz SUXBKBBIKGHKFK-UHFFFAOYSA-N 0 0 208.139 0.103 10 0 BCAERN CC(=O)[C@@H](O)[C@H](O)COCc1ccccc1 ZINC000034623679 345836367 /nfs/dbraw/zinc/83/63/67/345836367.db2.gz RWZATQKQMVVYJV-VXGBXAGGSA-N 0 0 224.256 0.514 10 0 BCAERN COC(=O)C(C(=O)OC)[C@H]1CCCC1=O ZINC000034612614 345837812 /nfs/dbraw/zinc/83/78/12/345837812.db2.gz DCGJLNFXYMYCDE-LURJTMIESA-N 0 0 214.217 0.318 10 0 BCAERN OC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O ZINC000034606544 345837906 /nfs/dbraw/zinc/83/79/06/345837906.db2.gz LKKVZRZAEJIXKO-UTINFBMNSA-N 0 0 230.260 0.140 10 0 BCAERN O[C@@H](c1cn[nH]c1)c1cnc2n1CCC2 ZINC000717911495 537915479 /nfs/dbraw/zinc/91/54/79/537915479.db2.gz SABJFQOSEBNHFA-JTQLQIEISA-N 0 0 204.233 0.634 10 0 BCAERN COC(=O)COc1ccc(Cl)[n+]([O-])c1 ZINC000143315018 345898293 /nfs/dbraw/zinc/89/82/93/345898293.db2.gz DGNJMDUTIKYNBT-UHFFFAOYSA-N 0 0 217.608 0.525 10 0 BCAERN Cc1ccn([C@H](C)C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000082800598 537923338 /nfs/dbraw/zinc/92/33/38/537923338.db2.gz RHSLIRLHGPNLJA-PSASIEDQSA-N 0 0 211.265 0.945 10 0 BCAERN Cc1cc(C(=O)Cc2nnn(C)n2)co1 ZINC000235810911 345923929 /nfs/dbraw/zinc/92/39/29/345923929.db2.gz VGPIBALELXAKQL-UHFFFAOYSA-N 0 0 206.205 0.537 10 0 BCAERN Cc1cnc(Cl)c(NS(N)(=O)=O)c1 ZINC000235813656 345924717 /nfs/dbraw/zinc/92/47/17/345924717.db2.gz RDHKWLOJKBTZDC-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@H]1c1nccs1 ZINC000402714602 345924800 /nfs/dbraw/zinc/92/48/00/345924800.db2.gz SWSGHTDZPKARMK-UHNVWZDZSA-N 0 0 204.276 0.288 10 0 BCAERN O=C([O-])c1cnc([C@H]2C[NH2+]CCN2)s1 ZINC000118153809 537925827 /nfs/dbraw/zinc/92/58/27/537925827.db2.gz VIRBVEAKKAAXST-RXMQYKEDSA-N 0 0 213.262 0.075 10 0 BCAERN Cc1cnccc1C(=O)N1CC=CCN1 ZINC000628219896 345954305 /nfs/dbraw/zinc/95/43/05/345954305.db2.gz CIWPUZKJLZACML-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN Cc1cc(C(=O)N2CC=CCN2)c(C)nn1 ZINC000628222572 345955993 /nfs/dbraw/zinc/95/59/93/345955993.db2.gz XHVKRCCLPMEZCE-UHFFFAOYSA-N 0 0 218.260 0.610 10 0 BCAERN O=C(COCC(F)(F)F)N1CC=CCN1 ZINC000628222523 345956017 /nfs/dbraw/zinc/95/60/17/345956017.db2.gz VREFVQDCXSRLQZ-UHFFFAOYSA-N 0 0 224.182 0.468 10 0 BCAERN Cc1ncccc1C(=O)N1CC=CCN1 ZINC000628224501 345966311 /nfs/dbraw/zinc/96/63/11/345966311.db2.gz QFAGOHVFSSMLBU-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN CC(=O)N[C@@H](CC(C)C)C(=O)N1CC=CCN1 ZINC000628222440 345960850 /nfs/dbraw/zinc/96/08/50/345960850.db2.gz RVOANTQFBLLGHJ-NSHDSACASA-N 0 0 239.319 0.440 10 0 BCAERN C[NH2+][C@@](C)(C[C@@H](C)n1cccn1)C(=O)[O-] ZINC000082800448 537923636 /nfs/dbraw/zinc/92/36/36/537923636.db2.gz DNQNCYFMRWABAB-SCZZXKLOSA-N 0 0 211.265 0.897 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1C(=O)N1CC=CCN1 ZINC000628218802 345947944 /nfs/dbraw/zinc/94/79/44/345947944.db2.gz REBBCWDSLNVKJG-YTWAJWBKSA-N 0 0 224.304 0.949 10 0 BCAERN CCO[C@@]1(C(=O)N2CC=CCN2)CCOC1 ZINC000628219313 345950095 /nfs/dbraw/zinc/95/00/95/345950095.db2.gz IWOVASHSXUASFN-NSHDSACASA-N 0 0 226.276 0.085 10 0 BCAERN CC1(C)CO[C@H](CSC[C@@H](O)CO)C1 ZINC000601079177 346020533 /nfs/dbraw/zinc/02/05/33/346020533.db2.gz XGHJNVGUFNRNAY-IUCAKERBSA-N 0 0 220.334 0.888 10 0 BCAERN [NH3+]CCN1CC[C@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077583 346021023 /nfs/dbraw/zinc/02/10/23/346021023.db2.gz KVCXYGBPGIJEME-KOLCDFICSA-N 0 0 212.293 0.522 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)C1CSC1 ZINC000601010916 345997750 /nfs/dbraw/zinc/99/77/50/345997750.db2.gz PKAKESWWJJCJIT-VIFPVBQESA-N 0 0 243.328 0.904 10 0 BCAERN O=C(C1CCC=CCC1)N1CCO[C@H](CO)C1 ZINC000635709504 345997969 /nfs/dbraw/zinc/99/79/69/345997969.db2.gz NIHNRJYEBUJMAR-LBPRGKRZSA-N 0 0 239.315 0.953 10 0 BCAERN Cc1cc(C)nc(Cn2cc(N)nn2)c1 ZINC000723663683 537936716 /nfs/dbraw/zinc/93/67/16/537936716.db2.gz DHXKCRIUUMMLGG-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN Nc1c(-c2nn[nH]n2)cnn1-c1cccc(F)c1 ZINC000095221377 346031710 /nfs/dbraw/zinc/03/17/10/346031710.db2.gz IDKPAXREBZIDCC-UHFFFAOYSA-N 0 0 245.221 0.774 10 0 BCAERN Cc1cn(Cc2nn(C)cc2C)nc1N ZINC000723964677 537942292 /nfs/dbraw/zinc/94/22/92/537942292.db2.gz ORKHKYRGXDDIKA-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN O=C(Nc1cc2n(n1)CCNC2)C1CC1 ZINC000669372187 537949022 /nfs/dbraw/zinc/94/90/22/537949022.db2.gz LNIJFMCSNHKJOB-UHFFFAOYSA-N 0 0 206.249 0.335 10 0 BCAERN CCC[C@@H](C)NC(=O)N[C@@H]1CCCNC1=O ZINC000586785371 346110225 /nfs/dbraw/zinc/11/02/25/346110225.db2.gz ZEECFVSOKLACRK-RKDXNWHRSA-N 0 0 227.308 0.753 10 0 BCAERN CC[C@@H](Nc1ncnc2c1cnn2C)C(N)=O ZINC000290897088 346131535 /nfs/dbraw/zinc/13/15/35/346131535.db2.gz DODRCZWTZPKLPM-SSDOTTSWSA-N 0 0 234.263 0.039 10 0 BCAERN CNS(=O)(=O)Cc1ccc2c(c1)CCO2 ZINC000669375419 537954303 /nfs/dbraw/zinc/95/43/03/537954303.db2.gz JRMMFXNZODNCIR-UHFFFAOYSA-N 0 0 227.285 0.671 10 0 BCAERN Cc1cc(C(=O)N2CC=CCN2)nn1C ZINC000628225097 346171891 /nfs/dbraw/zinc/17/18/91/346171891.db2.gz LIPMIYCLVCVZKL-UHFFFAOYSA-N 0 0 206.249 0.245 10 0 BCAERN Cc1c(C(=O)N2CC=CCN2)cnn1C ZINC000628226283 346173011 /nfs/dbraw/zinc/17/30/11/346173011.db2.gz HYTIUENFQJXDMW-UHFFFAOYSA-N 0 0 206.249 0.245 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)nc1 ZINC000669375456 537954690 /nfs/dbraw/zinc/95/46/90/537954690.db2.gz KUUJZQMIXJRFIT-UHFFFAOYSA-N 0 0 216.262 0.139 10 0 BCAERN Cc1ncc(C(=O)c2cnnn2C)s1 ZINC000235949249 346174079 /nfs/dbraw/zinc/17/40/79/346174079.db2.gz LSNLNVMHBGZWBG-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN O=C(c1ccc(CO)cc1)N1CC=CCN1 ZINC000628227233 346174625 /nfs/dbraw/zinc/17/46/25/346174625.db2.gz YOPDAQJOVOXCJQ-UHFFFAOYSA-N 0 0 218.256 0.696 10 0 BCAERN C[C@H]1CN(C(=O)CC(N)=S)CCCO1 ZINC000061932375 346177100 /nfs/dbraw/zinc/17/71/00/346177100.db2.gz NECQQWMIIQFQQM-ZETCQYMHSA-N 0 0 216.306 0.300 10 0 BCAERN C[C@H](C(N)=S)C(=O)N1CCCOCC1 ZINC000061932431 346177178 /nfs/dbraw/zinc/17/71/78/346177178.db2.gz HKWVYPFTJTYBLT-SSDOTTSWSA-N 0 0 216.306 0.158 10 0 BCAERN CNS(=O)(=O)Cc1cccc(COC)c1 ZINC000669375023 537952040 /nfs/dbraw/zinc/95/20/40/537952040.db2.gz CQNCVOAJNFXTEX-UHFFFAOYSA-N 0 0 229.301 0.882 10 0 BCAERN CCn1cc([C@H](C)S(=O)(=O)NC)cn1 ZINC000669374801 537952061 /nfs/dbraw/zinc/95/20/61/537952061.db2.gz BATJMOFUTPJPRO-ZETCQYMHSA-N 0 0 217.294 0.513 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cnn(C)c1 ZINC000669375417 537953784 /nfs/dbraw/zinc/95/37/84/537953784.db2.gz JRBOASVZJVBQJR-LURJTMIESA-N 0 0 203.267 0.030 10 0 BCAERN COc1cc(CSC[C@H](O)CO)sn1 ZINC000401079471 346158538 /nfs/dbraw/zinc/15/85/38/346158538.db2.gz MOLJRXDHXNLVDQ-ZCFIWIBFSA-N 0 0 235.330 0.738 10 0 BCAERN C[C@@H](Cc1ccsc1)S(N)(=O)=O ZINC000669375218 537952952 /nfs/dbraw/zinc/95/29/52/537952952.db2.gz GMPPTRKHOKVYSP-LURJTMIESA-N 0 0 205.304 0.968 10 0 BCAERN CC[C@]1(C)C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375510 537956430 /nfs/dbraw/zinc/95/64/30/537956430.db2.gz MDSHLJHAVKVEBY-RKDXNWHRSA-N 0 0 221.322 0.883 10 0 BCAERN CO[C@H]1CCC[C@H](S(N)(=O)=O)CC1 ZINC000669375519 537955067 /nfs/dbraw/zinc/95/50/67/537955067.db2.gz MLXDTPJLLDALFL-YUMQZZPRSA-N 0 0 207.295 0.623 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCOC(C)(C)C1 ZINC000669375512 537955607 /nfs/dbraw/zinc/95/56/07/537955607.db2.gz MHPIATJKDHYOIR-SSDOTTSWSA-N 0 0 207.295 0.493 10 0 BCAERN O=C([N-]C1C[NH2+]C1)C(F)(F)C(F)(F)F ZINC000236149213 346197721 /nfs/dbraw/zinc/19/77/21/346197721.db2.gz FNNHUQPKGNEJJR-UHFFFAOYSA-N 0 0 218.125 0.272 10 0 BCAERN CCc1nn(C)cc1CS(=O)(=O)NC ZINC000669375612 537955688 /nfs/dbraw/zinc/95/56/88/537955688.db2.gz OOTHMLXUTKHLKI-UHFFFAOYSA-N 0 0 217.294 0.032 10 0 BCAERN O=C1CCC[C@H]1N1CCn2ccnc2C1 ZINC000062254351 346228107 /nfs/dbraw/zinc/22/81/07/346228107.db2.gz XUAXVBRFZDBHEX-SECBINFHSA-N 0 0 205.261 0.820 10 0 BCAERN NS(=O)(=O)[C@@H]1CC[C@@H]2COCC[C@H]2C1 ZINC000669375778 537957640 /nfs/dbraw/zinc/95/76/40/537957640.db2.gz UHOMHRCBBRBEEP-DJLDLDEBSA-N 0 0 219.306 0.480 10 0 BCAERN Cc1cccc(C(=O)CN2CCNC(=O)[C@H]2C)c1 ZINC000104143747 179004563 /nfs/dbraw/zinc/00/45/63/179004563.db2.gz RUGJBUVERRAMER-LLVKDONJSA-N 0 0 246.310 0.998 10 0 BCAERN Cc1cccc(C(=O)N(C)CCO)c1N ZINC000037374970 179004702 /nfs/dbraw/zinc/00/47/02/179004702.db2.gz FDEIQFHXFDQKKI-UHFFFAOYSA-N 0 0 208.261 0.642 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](Oc2ccccc2)C[NH2+]1 ZINC000034226362 346230759 /nfs/dbraw/zinc/23/07/59/346230759.db2.gz RWSHAZYNUOFZMI-ZJUUUORDSA-N 0 0 207.229 0.881 10 0 BCAERN Nc1cc(Cc2nccs2)nc(N)n1 ZINC000236351280 346231001 /nfs/dbraw/zinc/23/10/01/346231001.db2.gz WSBUHURKORVNRR-UHFFFAOYSA-N 0 0 207.262 0.688 10 0 BCAERN Nc1nsc(N)c1S(=O)(=O)C1CC1 ZINC000236371427 346231590 /nfs/dbraw/zinc/23/15/90/346231590.db2.gz UJNVBMPTRPLWQV-UHFFFAOYSA-N 0 0 219.291 0.244 10 0 BCAERN Nc1cncc(NC[C@H](O)C(F)F)n1 ZINC000236378751 346231855 /nfs/dbraw/zinc/23/18/55/346231855.db2.gz UEVQCSUXCDEKJH-BYPYZUCNSA-N 0 0 204.180 0.097 10 0 BCAERN CNS(=O)(=O)Cc1cc(OC)ccc1OC ZINC000669375623 537958016 /nfs/dbraw/zinc/95/80/16/537958016.db2.gz OULSVJMWDLFWDS-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN NC(=O)c1c(N)nsc1NCC(F)F ZINC000236254918 346216145 /nfs/dbraw/zinc/21/61/45/346216145.db2.gz UOVKYGDTBRIWKE-UHFFFAOYSA-N 0 0 222.220 0.501 10 0 BCAERN CCO[C@H]1CCC[C@H](S(N)(=O)=O)C1 ZINC000669375777 537958239 /nfs/dbraw/zinc/95/82/39/537958239.db2.gz UHJWSHIRVZFOEZ-YUMQZZPRSA-N 0 0 207.295 0.623 10 0 BCAERN CCO[C@@H]1CCC[C@H](S(N)(=O)=O)C1 ZINC000669375776 537958293 /nfs/dbraw/zinc/95/82/93/537958293.db2.gz UHJWSHIRVZFOEZ-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN NCc1nnc(N[C@H]2CCSC2)o1 ZINC000236280271 346218219 /nfs/dbraw/zinc/21/82/19/346218219.db2.gz GTVCUIQMNCRIFI-YFKPBYRVSA-N 0 0 200.267 0.446 10 0 BCAERN NC(=O)[C@H]1CCN(c2ccc(C=O)o2)C1 ZINC000236284494 346220713 /nfs/dbraw/zinc/22/07/13/346220713.db2.gz NRUROQGQSASNQG-ZETCQYMHSA-N 0 0 208.217 0.404 10 0 BCAERN NS(=O)(=O)Nc1cc(Cl)nc(Cl)n1 ZINC000236285584 346220738 /nfs/dbraw/zinc/22/07/38/346220738.db2.gz VMZSRGCLOHKTSD-UHFFFAOYSA-N 0 0 243.075 0.399 10 0 BCAERN C[C@H]1C[C@@H]1CNC(=O)c1nnc(N)s1 ZINC000167265290 346224089 /nfs/dbraw/zinc/22/40/89/346224089.db2.gz MEEGCAZPAGGLJH-CRCLSJGQSA-N 0 0 212.278 0.506 10 0 BCAERN Nc1ccn(C[C@@H]2C[C@H]3COC[C@@H]3O2)n1 ZINC000724588359 537956770 /nfs/dbraw/zinc/95/67/70/537956770.db2.gz ZMIQWGUPLIHBBF-CIUDSAMLSA-N 0 0 209.249 0.269 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1Cl ZINC000236319446 346224966 /nfs/dbraw/zinc/22/49/66/346224966.db2.gz KFCDPXUVHGJPOH-HTQZYQBOSA-N 0 0 233.626 0.924 10 0 BCAERN NS(=O)(=O)c1nccc2ccccc21 ZINC000034217105 346226095 /nfs/dbraw/zinc/22/60/95/346226095.db2.gz GZZCYMXZJQCAJU-UHFFFAOYSA-N 0 0 208.242 0.882 10 0 BCAERN CCO[C@@H]1CCC[C@H](S(=O)(=O)NC)C1 ZINC000669376474 537961462 /nfs/dbraw/zinc/96/14/62/537961462.db2.gz UPLDQWMSQBBQHA-BDAKNGLRSA-N 0 0 221.322 0.883 10 0 BCAERN CNS(=O)(=O)[C@@H]1COC[C@H]1CC(C)C ZINC000669376547 537961755 /nfs/dbraw/zinc/96/17/55/537961755.db2.gz XUVKRPCBOGPOJP-RKDXNWHRSA-N 0 0 221.322 0.597 10 0 BCAERN O=C(NCCO)C1=CC(=S)CS1 ZINC000236499903 346244894 /nfs/dbraw/zinc/24/48/94/346244894.db2.gz JYXFZSFRAJQPMK-UHFFFAOYSA-N 0 0 203.288 0.759 10 0 BCAERN Cn1ccn(Cc2ccc(Cl)nn2)c1=O ZINC000167423723 346246643 /nfs/dbraw/zinc/24/66/43/346246643.db2.gz CQYHGQGLYCBNBX-UHFFFAOYSA-N 0 0 224.651 0.679 10 0 BCAERN O=Cc1cccnc1N1CCC[C@@H](O)C1 ZINC000236529709 346246816 /nfs/dbraw/zinc/24/68/16/346246816.db2.gz UAAUGCXIPLEABW-SNVBAGLBSA-N 0 0 206.245 0.855 10 0 BCAERN COc1nccnc1C(=O)[C@@H]1CCOC1 ZINC000167484070 346254440 /nfs/dbraw/zinc/25/44/40/346254440.db2.gz SATIUAAVRPDLAU-SSDOTTSWSA-N 0 0 208.217 0.704 10 0 BCAERN CNS(=O)(=O)[C@@H]1CC[C@@H]2COCC[C@@H]2C1 ZINC000669376584 537960716 /nfs/dbraw/zinc/96/07/16/537960716.db2.gz ZCDJQRSARFZHEG-OPRDCNLKSA-N 0 0 233.333 0.741 10 0 BCAERN Cc1cccc(C(=O)NCCCO)c1N ZINC000036961432 179015689 /nfs/dbraw/zinc/01/56/89/179015689.db2.gz CYPMFMFFDXYLJW-UHFFFAOYSA-N 0 0 208.261 0.689 10 0 BCAERN CNS(=O)(=O)[C@H]1C[C@H](OC)C12CCC2 ZINC000669376218 537961066 /nfs/dbraw/zinc/96/10/66/537961066.db2.gz JVWDJNGBDFKMRW-YUMQZZPRSA-N 0 0 219.306 0.493 10 0 BCAERN Cc1ncc(C[NH2+][C@H]2CCC(=O)N[C@H]2C)o1 ZINC000628261582 346260825 /nfs/dbraw/zinc/26/08/25/346260825.db2.gz BSJWZWQOPIDCTP-XVKPBYJWSA-N 0 0 223.276 0.740 10 0 BCAERN CNS(=O)(=O)Cc1cncc(Cl)c1 ZINC000669376366 537961289 /nfs/dbraw/zinc/96/12/89/537961289.db2.gz PYAXTMOSPPJTHZ-UHFFFAOYSA-N 0 0 220.681 0.784 10 0 BCAERN CNS(=O)(=O)[C@@H]1COC[C@@H]1CC(C)C ZINC000669376545 537961302 /nfs/dbraw/zinc/96/13/02/537961302.db2.gz XUVKRPCBOGPOJP-DTWKUNHWSA-N 0 0 221.322 0.597 10 0 BCAERN O=c1ccc2nnc(C(F)(F)F)n2[nH]1 ZINC000236610601 346258681 /nfs/dbraw/zinc/25/86/81/346258681.db2.gz HYPLIXXAFDFWSX-UHFFFAOYSA-N 0 0 204.111 0.849 10 0 BCAERN CNS(=O)(=O)[C@H]1COC[C@@H]1C(C)C ZINC000669376305 537961391 /nfs/dbraw/zinc/96/13/91/537961391.db2.gz MXHAXQVTPAVECY-SFYZADRCSA-N 0 0 207.295 0.207 10 0 BCAERN Cc1cccc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000282114953 179024921 /nfs/dbraw/zinc/02/49/21/179024921.db2.gz NJJQFFCNCYUESR-UWVGGRQHSA-N 0 0 247.298 0.787 10 0 BCAERN C[C@H]1OCC[C@H]1N(C)CC(F)(F)CN ZINC000308590158 537964745 /nfs/dbraw/zinc/96/47/45/537964745.db2.gz UUYWJAVRWMFETL-HTQZYQBOSA-N 0 0 208.252 0.690 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCC(=O)NC2)c1N ZINC000104338445 179020779 /nfs/dbraw/zinc/02/07/79/179020779.db2.gz OLBNVVHESHMMAY-SECBINFHSA-N 0 0 247.298 0.586 10 0 BCAERN COc1ccc(S(N)(=O)=O)c(F)c1F ZINC000062615327 346292392 /nfs/dbraw/zinc/29/23/92/346292392.db2.gz HEEMINABBIVODM-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN Cc1nn(CCO[C@H]2CCOC2)cc1N ZINC000724975848 537967157 /nfs/dbraw/zinc/96/71/57/537967157.db2.gz RXPPXGOUDPFWDD-VIFPVBQESA-N 0 0 211.265 0.579 10 0 BCAERN Cc1nn(S(=O)(=O)C(C)C)cc1N ZINC000148574610 346332229 /nfs/dbraw/zinc/33/22/29/346332229.db2.gz WZDAYBTZCSBRJB-UHFFFAOYSA-N 0 0 203.267 0.360 10 0 BCAERN C[NH+](C)CCc1nc(Cl)cc(C(=O)[O-])n1 ZINC000669378272 537968352 /nfs/dbraw/zinc/96/83/52/537968352.db2.gz CFFIIYNLJVBZOR-UHFFFAOYSA-N 0 0 229.667 0.932 10 0 BCAERN COCC[C@@](C)(O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300706804 346343252 /nfs/dbraw/zinc/34/32/52/346343252.db2.gz IGSBHZGPNPOTPM-LSCVPOLPSA-N 0 0 241.331 0.936 10 0 BCAERN COC(=O)[C@@H]1CCCN(c2ncns2)C1 ZINC000157315986 346380415 /nfs/dbraw/zinc/38/04/15/346380415.db2.gz AFVYDNSPUMWDKJ-SSDOTTSWSA-N 0 0 227.289 0.928 10 0 BCAERN COC(=O)C(=O)N1CCSC[C@@H]1C ZINC000159264452 346414311 /nfs/dbraw/zinc/41/43/11/346414311.db2.gz QXOGCQSQMOPPFC-LURJTMIESA-N 0 0 203.263 0.123 10 0 BCAERN N[C@H]1C[NH2+]CC[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000725241213 537977238 /nfs/dbraw/zinc/97/72/38/537977238.db2.gz CEIUXFACAGSEQW-MNOVXSKESA-N 0 0 220.272 0.789 10 0 BCAERN CN(C)n1c(N)nc2cc(Cl)cnc21 ZINC000148730255 346420590 /nfs/dbraw/zinc/42/05/90/346420590.db2.gz PSIVQHPPMDIVDZ-UHFFFAOYSA-N 0 0 211.656 0.865 10 0 BCAERN Nc1cnn2c1N(S(=O)(=O)C1CC1)CCC2 ZINC000669379501 537979696 /nfs/dbraw/zinc/97/96/96/537979696.db2.gz DVISWVZYAKFGOL-UHFFFAOYSA-N 0 0 242.304 0.168 10 0 BCAERN CCOC(=O)[C@@H]1COC2(CCC(O)CC2)N1 ZINC000669379367 537980162 /nfs/dbraw/zinc/98/01/62/537980162.db2.gz CHKQVIMKOAVNRU-YUCVTWSNSA-N 0 0 229.276 0.169 10 0 BCAERN Cc1ccc(N)cc1[C@H]1CNC(=O)CN1 ZINC000669379363 537978822 /nfs/dbraw/zinc/97/88/22/537978822.db2.gz ZAGVZCRLJRLHIA-SNVBAGLBSA-N 0 0 205.261 0.338 10 0 BCAERN Cc1cccc(C[NH2+]CCS(=O)(=O)[O-])c1 ZINC000083356884 179092082 /nfs/dbraw/zinc/09/20/82/179092082.db2.gz KFWFDYYSPMOXBY-UHFFFAOYSA-N 0 0 229.301 0.972 10 0 in-vitro BCAERN Cc1cccc(CON2CC(=O)NC2=O)c1 ZINC000003627394 179103383 /nfs/dbraw/zinc/10/33/83/179103383.db2.gz NGNOHQSSXCPAJC-UHFFFAOYSA-N 0 0 220.228 0.978 10 0 BCAERN C[C@@H]1SC[C@H](C(=O)[O-])[NH2+][C@@H]1C1CC1 ZINC000226830021 346499706 /nfs/dbraw/zinc/49/97/06/346499706.db2.gz RGKALFQLORUWLU-ARDNSNSESA-N 0 0 201.291 0.943 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@H](C)C(=O)N(C)C ZINC000036797794 179119276 /nfs/dbraw/zinc/11/92/76/179119276.db2.gz TWUDELQHZFMEPB-SECBINFHSA-N 0 0 249.314 0.784 10 0 BCAERN C[C@@H](NC1=NCCS1)C(=O)NC1CC1 ZINC000162601279 346530454 /nfs/dbraw/zinc/53/04/54/346530454.db2.gz LCUFTPYOIMRPFO-ZCFIWIBFSA-N 0 0 213.306 0.346 10 0 BCAERN NS(=O)(=O)Cc1nc(C2CC2)cs1 ZINC000164714505 346619636 /nfs/dbraw/zinc/61/96/36/346619636.db2.gz VBNHBVGTQFPQQK-UHFFFAOYSA-N 0 0 218.303 0.809 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)NC[C@H](C)O ZINC000035599555 179120804 /nfs/dbraw/zinc/12/08/04/179120804.db2.gz BPVKYAGGFPHNDP-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN Cc1cccc(N)c1NC(=O)CN1CCOCC1 ZINC000037271985 179121169 /nfs/dbraw/zinc/12/11/69/179121169.db2.gz JDZPPWNMVHTRGH-UHFFFAOYSA-N 0 0 249.314 0.848 10 0 BCAERN COc1ccc(Cl)cc1NS(N)(=O)=O ZINC000163921402 346582661 /nfs/dbraw/zinc/58/26/61/346582661.db2.gz LRERLDSHKXZFBR-UHFFFAOYSA-N 0 0 236.680 0.964 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@H]1CCOC[C@@H]1O ZINC000636453894 346583934 /nfs/dbraw/zinc/58/39/34/346583934.db2.gz NEKWVUBBEDTMLD-GUBZILKMSA-N 0 0 230.308 0.624 10 0 BCAERN COC1CCC2(C[NH2+]C[C@H]2C(=O)[O-])CC1 ZINC000164337308 346601543 /nfs/dbraw/zinc/60/15/43/346601543.db2.gz AHPOGABCJRZWRR-YUCVTWSNSA-N 0 0 213.277 0.866 10 0 BCAERN Cc1cccc(N)c1C(=O)NCCCO ZINC000037382866 179119472 /nfs/dbraw/zinc/11/94/72/179119472.db2.gz JAQCHWWHKRRBQY-UHFFFAOYSA-N 0 0 208.261 0.689 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@@H](C)C(=O)N(C)C ZINC000036797792 179120020 /nfs/dbraw/zinc/12/00/20/179120020.db2.gz TWUDELQHZFMEPB-VIFPVBQESA-N 0 0 249.314 0.784 10 0 BCAERN CC1(C)CC[C@H](CNC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000187305269 346568720 /nfs/dbraw/zinc/56/87/20/346568720.db2.gz ABIWEXPMBLHVRF-DTWKUNHWSA-N 0 0 240.303 0.196 10 0 BCAERN CC1(C)CC[C@@H](CNC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000187305287 346569218 /nfs/dbraw/zinc/56/92/18/346569218.db2.gz ABIWEXPMBLHVRF-IUCAKERBSA-N 0 0 240.303 0.196 10 0 BCAERN Cn1c(=O)[nH]cc(-c2ccccc2)c1=O ZINC000006161078 346644915 /nfs/dbraw/zinc/64/49/15/346644915.db2.gz HJFJJVHHYCDFME-UHFFFAOYSA-N 0 0 202.213 0.741 10 0 BCAERN COc1nc(C(N)=O)ccc1Br ZINC000585672684 346652320 /nfs/dbraw/zinc/65/23/20/346652320.db2.gz OSLWMAMYOTZDNP-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN CCOC(=O)C1=CN=C2C=NC=CN2[C@@H]1O ZINC000585656015 346653136 /nfs/dbraw/zinc/65/31/36/346653136.db2.gz GIYLUFAHODMKFT-SECBINFHSA-N 0 0 221.216 0.022 10 0 BCAERN Cc1cccc(NC(=O)C[NH2+]CC(=O)[O-])c1C ZINC000035385365 179128466 /nfs/dbraw/zinc/12/84/66/179128466.db2.gz RNECFPABMODLAM-UHFFFAOYSA-N 0 0 236.271 0.916 10 0 BCAERN Cc1cccc(NC(=O)CN[C@@H](C)C(N)=O)c1 ZINC000035794801 179128734 /nfs/dbraw/zinc/12/87/34/179128734.db2.gz OGKZZYYRFIPLGU-VIFPVBQESA-N 0 0 235.287 0.397 10 0 BCAERN N[C@H](CNC(=O)[C@H]1CCOC1)C(F)(F)F ZINC000669380110 537985212 /nfs/dbraw/zinc/98/52/12/537985212.db2.gz JMAGNHRQBKXTPJ-NTSWFWBYSA-N 0 0 226.198 0.029 10 0 BCAERN CC(=O)O[C@@H]1OC(=O)[C@](C)(C(C)=O)[C@@H]1C ZINC000006031703 346634706 /nfs/dbraw/zinc/63/47/06/346634706.db2.gz OYMZTORLGBISLR-RHFNHBFPSA-N 0 0 214.217 0.664 10 0 BCAERN Cc1cccc(NC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000110360430 179138979 /nfs/dbraw/zinc/13/89/79/179138979.db2.gz HFLYINSTOMQAEL-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN Cc1cccc(NC(=O)c2n[nH]c(N)n2)c1 ZINC000055164403 179142666 /nfs/dbraw/zinc/14/26/66/179142666.db2.gz BTICUTNJWCHQGM-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN CCC(=O)Cn1cc(Cl)cnc1=O ZINC000168190660 346729232 /nfs/dbraw/zinc/72/92/32/346729232.db2.gz JVDJMNTUQKINHV-UHFFFAOYSA-N 0 0 200.625 0.876 10 0 BCAERN CSc1ccc(N2CC[C@H](O)C2)nn1 ZINC000301337682 187371148 /nfs/dbraw/zinc/37/11/48/187371148.db2.gz CYTDTHBRCHIJLB-ZETCQYMHSA-N 0 0 211.290 0.770 10 0 BCAERN CNS(=O)(=O)Nc1nccnc1Cl ZINC000230688565 346755243 /nfs/dbraw/zinc/75/52/43/346755243.db2.gz VJXVOQOCURGZHN-UHFFFAOYSA-N 0 0 222.657 0.006 10 0 BCAERN Cc1cccc(Nc2nc[nH]c(=O)c2N)n1 ZINC000040685698 179158443 /nfs/dbraw/zinc/15/84/43/179158443.db2.gz PKIICSMGKGVWRJ-UHFFFAOYSA-N 0 0 217.232 0.799 10 0 BCAERN COC(=O)[C@](C)(O)[C@@H](O)c1ccccc1 ZINC000039647489 347193289 /nfs/dbraw/zinc/19/32/89/347193289.db2.gz OZYJYYVYBYNROU-GXSJLCMTSA-N 0 0 210.229 0.644 10 0 BCAERN COC(=O)[C@](C)(O)[C@H](O)c1ccccc1 ZINC000039647487 347193309 /nfs/dbraw/zinc/19/33/09/347193309.db2.gz OZYJYYVYBYNROU-MWLCHTKSSA-N 0 0 210.229 0.644 10 0 BCAERN CCOC(=O)c1c(C)cc(=O)n(N)c1C ZINC000117680618 347194197 /nfs/dbraw/zinc/19/41/97/347194197.db2.gz BYAXHKQASGHPKJ-UHFFFAOYSA-N 0 0 210.233 0.356 10 0 BCAERN CC(C)OC(=O)Cn1nnnc1Br ZINC000059275163 347228158 /nfs/dbraw/zinc/22/81/58/347228158.db2.gz LIRVSOBWNLYITE-UHFFFAOYSA-N 0 0 249.068 0.387 10 0 BCAERN Cc1cccc([C@H]2NC(=O)[C@@H]3COCCN32)c1 ZINC000093883285 179205133 /nfs/dbraw/zinc/20/51/33/179205133.db2.gz PYLXFUSSMXWWND-RYUDHWBXSA-N 0 0 232.283 0.824 10 0 BCAERN OC[C@@H](O)CSC[C@H]1CCCOC1 ZINC000388339414 347333741 /nfs/dbraw/zinc/33/37/41/347333741.db2.gz IYZLXMLXFZUAGX-DTWKUNHWSA-N 0 0 206.307 0.499 10 0 BCAERN Cc1c(S(=O)(=O)NC2CC2)cnn1C ZINC000013938457 362818788 /nfs/dbraw/zinc/81/87/88/362818788.db2.gz GHZLSNDJJKJIHE-UHFFFAOYSA-N 0 0 215.278 0.169 10 0 BCAERN C[C@]1(C(=O)[O-])CCC[N@@H+]([C@H]2CCOC2)C1 ZINC000250813137 362823267 /nfs/dbraw/zinc/82/32/67/362823267.db2.gz VRFDOJJVOWADMA-ONGXEEELSA-N 0 0 213.277 0.962 10 0 BCAERN CC(=O)[C@H](C)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000251048688 362835023 /nfs/dbraw/zinc/83/50/23/362835023.db2.gz RJMLYKJYCXTLAE-CBAPKCEASA-N 0 0 219.306 0.083 10 0 BCAERN C[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(=O)N(C)C ZINC000251073775 362835724 /nfs/dbraw/zinc/83/57/24/362835724.db2.gz ZLUUCHQBNYQPFN-QEYWKRMJSA-N 0 0 224.304 0.625 10 0 BCAERN CC1(C)CCCC[C@H]1NS(N)(=O)=O ZINC000152498321 362832830 /nfs/dbraw/zinc/83/28/30/362832830.db2.gz HRUPXXVXXJEFQY-SSDOTTSWSA-N 0 0 206.311 0.748 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@H](C)OC)CCOC1 ZINC000401641302 347465530 /nfs/dbraw/zinc/46/55/30/347465530.db2.gz KBTABAVSAZHRDV-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN CCCCNC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380453 537990452 /nfs/dbraw/zinc/99/04/52/537990452.db2.gz NOGATIVOHLNUIO-ZCFIWIBFSA-N 0 0 227.230 0.975 10 0 BCAERN Cc1c(F)cccc1C(=O)N[C@@H]1CCNC1=O ZINC000616973380 347544034 /nfs/dbraw/zinc/54/40/34/347544034.db2.gz WMRBOLYNFFVVRH-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN C[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616973301 347544186 /nfs/dbraw/zinc/54/41/86/347544186.db2.gz VBKDTMRGGZDXBO-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCCC(F)(F)C1 ZINC000616957265 347530665 /nfs/dbraw/zinc/53/06/65/347530665.db2.gz MIKZCUCRVWJLSA-JGVFFNPUSA-N 0 0 246.257 0.817 10 0 BCAERN CC1(C)CCC[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616959545 347531972 /nfs/dbraw/zinc/53/19/72/347531972.db2.gz SQZOGLXZLLJPIE-DTWKUNHWSA-N 0 0 224.304 0.817 10 0 BCAERN Nc1nc([C@@H]2CCS(=O)(=O)C2)ns1 ZINC000149843472 347533784 /nfs/dbraw/zinc/53/37/84/347533784.db2.gz OPPYZQNKUIYOKZ-SCSAIBSYSA-N 0 0 219.291 0.022 10 0 BCAERN Cc1ccccc1C(=O)n1cnc(N)n1 ZINC000000052467 179253898 /nfs/dbraw/zinc/25/38/98/179253898.db2.gz WYHBRRKDVYJMLJ-UHFFFAOYSA-N 0 0 202.217 0.857 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCCCS1 ZINC000616960616 347535495 /nfs/dbraw/zinc/53/54/95/347535495.db2.gz IQEWDHWAZFWZIH-SFYZADRCSA-N 0 0 228.317 0.277 10 0 BCAERN C[C@@H]1CCC[C@@H](C(=O)N[C@@H]2CCNC2=O)C1 ZINC000616962968 347541597 /nfs/dbraw/zinc/54/15/97/347541597.db2.gz UGJLKYDECFELBW-OPRDCNLKSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(CC1=CCCCC1)N[C@@H]1CCNC1=O ZINC000616964836 347543192 /nfs/dbraw/zinc/54/31/92/347543192.db2.gz POSMYDWUQLZBHP-SNVBAGLBSA-N 0 0 222.288 0.882 10 0 BCAERN Cc1ccccc1C(=O)N1CCO[C@H](CO)C1 ZINC000168350101 179247804 /nfs/dbraw/zinc/24/78/04/179247804.db2.gz DHWZAIKTQGSDDA-NSHDSACASA-N 0 0 235.283 0.828 10 0 BCAERN O=S1(=O)CC[C@@H]([C@H](O)c2ccoc2)C1 ZINC000149904188 347553297 /nfs/dbraw/zinc/55/32/97/347553297.db2.gz SOMCWVIBDOULCW-RKDXNWHRSA-N 0 0 216.258 0.748 10 0 BCAERN Nc1ccc([C@@H]2CN(C(=O)[O-])CCO2)cn1 ZINC000149997094 347581795 /nfs/dbraw/zinc/58/17/95/347581795.db2.gz GGPOMIUFXQCOAW-QMMMGPOBSA-N 0 0 223.232 0.715 10 0 BCAERN N[C@@H]1C[NH2+]CC[C@@H]1c1cccc(C(=O)[O-])c1 ZINC000616569146 347591517 /nfs/dbraw/zinc/59/15/17/347591517.db2.gz IGWMZESNHKHFNW-GHMZBOCLSA-N 0 0 220.272 0.789 10 0 BCAERN N[C@H]1C[NH2+]CC[C@@H]1c1cccc(C(=O)[O-])c1 ZINC000616569149 347591596 /nfs/dbraw/zinc/59/15/96/347591596.db2.gz IGWMZESNHKHFNW-MNOVXSKESA-N 0 0 220.272 0.789 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cc(Cl)c[nH]1 ZINC000616969167 347549119 /nfs/dbraw/zinc/54/91/19/347549119.db2.gz ISEMOMGMBRASQQ-ZCFIWIBFSA-N 0 0 227.651 0.286 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cc(C2CC2)on1 ZINC000616968505 347549216 /nfs/dbraw/zinc/54/92/16/347549216.db2.gz YZAQWDXQOWICDK-SSDOTTSWSA-N 0 0 235.243 0.170 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cc(Cl)ccn1 ZINC000616969999 347549484 /nfs/dbraw/zinc/54/94/84/347549484.db2.gz XGYGEQXCSHCACY-SSDOTTSWSA-N 0 0 239.662 0.353 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cc(F)ccc1F ZINC000616971852 347550271 /nfs/dbraw/zinc/55/02/71/347550271.db2.gz WOWMEIQVEHVOCN-SECBINFHSA-N 0 0 240.209 0.583 10 0 BCAERN C[S@](=N)(=O)C1CCS(=O)(=O)CC1 ZINC000616569406 347698501 /nfs/dbraw/zinc/69/85/01/347698501.db2.gz TXZRJGYWWXLKEL-NSHDSACASA-N 0 0 211.308 0.240 10 0 BCAERN COC(=O)[C@H]1CO[C@@]2(COC(C)(C)C2)N1 ZINC000669381023 537992743 /nfs/dbraw/zinc/99/27/43/537992743.db2.gz VXDFUKUCPLHBRC-XCBNKYQSSA-N 0 0 215.249 0.043 10 0 BCAERN Cc1ccccc1Cn1nnc(C(N)=O)c1N ZINC000058823526 179294272 /nfs/dbraw/zinc/29/42/72/179294272.db2.gz FNFHXJURHKFXDP-UHFFFAOYSA-N 0 0 231.259 0.316 10 0 BCAERN Cc1ccccc1Cn1ccc(=O)[nH]c1=O ZINC000104300431 179294325 /nfs/dbraw/zinc/29/43/25/179294325.db2.gz NDVZLKPYZFUHIS-UHFFFAOYSA-N 0 0 216.240 0.893 10 0 BCAERN CCOC(=O)C1(C(=O)[O-])CC[NH+](C)CC1 ZINC000725243743 537994413 /nfs/dbraw/zinc/99/44/13/537994413.db2.gz FYNXVLQLJULCBM-UHFFFAOYSA-N 0 0 215.249 0.346 10 0 BCAERN CC(C)(Cl)c1cn([C@H]2CNOC2)nn1 ZINC000669381171 537994447 /nfs/dbraw/zinc/99/44/47/537994447.db2.gz AGTMHMAFMUMPKJ-LURJTMIESA-N 0 0 216.672 0.828 10 0 BCAERN Cc1ccccc1O[C@H](C)C(=O)NC(N)=O ZINC000005866247 179312631 /nfs/dbraw/zinc/31/26/31/179312631.db2.gz WANOTXODCTUSTL-MRVPVSSYSA-N 0 0 222.244 0.957 10 0 BCAERN CC(C)C[C@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000360935184 187382590 /nfs/dbraw/zinc/38/25/90/187382590.db2.gz ASPQJLFEBKWJSR-QWRGUYRKSA-N 0 0 229.320 0.888 10 0 BCAERN COC(=O)c1cc(C(=O)OC)c(=O)oc1C ZINC000196491138 347909794 /nfs/dbraw/zinc/90/97/94/347909794.db2.gz HMFDEPNLUCSISJ-UHFFFAOYSA-N 0 0 226.184 0.521 10 0 BCAERN Cc1ccccc1[C@@H](C)[NH2+]C(CO)CO ZINC000083691536 179320370 /nfs/dbraw/zinc/32/03/70/179320370.db2.gz GGZNDVCPTJJVGM-SNVBAGLBSA-N 0 0 209.289 0.999 10 0 BCAERN Cc1nc(C)c(Cn2nnc(CO)c2C)o1 ZINC000669381547 537995945 /nfs/dbraw/zinc/99/59/45/537995945.db2.gz NWNCXJFIOINPAK-UHFFFAOYSA-N 0 0 222.248 0.732 10 0 BCAERN Nc1c[nH]c(C(=O)NCC(F)(F)F)c1 ZINC000036862134 347954414 /nfs/dbraw/zinc/95/44/14/347954414.db2.gz PVNZACPQYVINFS-UHFFFAOYSA-N 0 0 207.155 0.889 10 0 BCAERN C[C@@H]([NH2+][C@H]1CCSC1)c1nncn1C ZINC000037016772 348014898 /nfs/dbraw/zinc/01/48/98/348014898.db2.gz IJTCHBFPAWRADZ-SFYZADRCSA-N 0 0 212.322 0.971 10 0 BCAERN Cc1ccc(N)c(C)c1S(N)(=O)=O ZINC000037055114 348018379 /nfs/dbraw/zinc/01/83/79/348018379.db2.gz KSIUFTSCPQFFHU-UHFFFAOYSA-N 0 0 200.263 0.533 10 0 BCAERN Cc1ccccc1[C@@]1(C)NCCNC1=O ZINC000051924657 179332813 /nfs/dbraw/zinc/33/28/13/179332813.db2.gz BVGJCEJRSYQTQJ-GFCCVEGCSA-N 0 0 204.273 0.930 10 0 BCAERN O=C1CN(CO)C(=O)N1c1ccccc1 ZINC000196883864 348049773 /nfs/dbraw/zinc/04/97/73/348049773.db2.gz UIHMCQMQNSDXOI-UHFFFAOYSA-N 0 0 206.201 0.405 10 0 BCAERN Cc1nc(C)c(Cn2cc([C@H](C)O)nn2)o1 ZINC000669381798 537998484 /nfs/dbraw/zinc/99/84/84/537998484.db2.gz VQOKOYCHEVTMNE-ZETCQYMHSA-N 0 0 222.248 0.985 10 0 BCAERN CCOC(=O)[C@@]1(C(=O)[O-])C[NH+]2CCC1CC2 ZINC000725244483 537998932 /nfs/dbraw/zinc/99/89/32/537998932.db2.gz VTSYTAFSXYXIOT-NSHDSACASA-N 0 0 227.260 0.346 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCS(=O)(=O)[C@H]2C ZINC000669382289 537999686 /nfs/dbraw/zinc/99/96/86/537999686.db2.gz DVKINOIBFNZQHG-SFGNSQDASA-N 0 0 248.300 0.284 10 0 BCAERN [NH3+][C@H](C(=O)[O-])C1=CCC2(CC1)OCCO2 ZINC000167848314 348200062 /nfs/dbraw/zinc/20/00/62/348200062.db2.gz LMLCHDNAROXDMC-QMMMGPOBSA-N 0 0 213.233 0.252 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])C1=CCC2(CC1)OCCO2 ZINC000167848424 348200533 /nfs/dbraw/zinc/20/05/33/348200533.db2.gz LMLCHDNAROXDMC-MRVPVSSYSA-N 0 0 213.233 0.252 10 0 BCAERN CCOC(=O)Cc1cnc(-n2cnnn2)cc1C ZINC000222916823 348226720 /nfs/dbraw/zinc/22/67/20/348226720.db2.gz LBICPNAFJBLEFS-UHFFFAOYSA-N 0 0 247.258 0.471 10 0 BCAERN COC(=O)C1(C(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000725245153 538001010 /nfs/dbraw/zinc/00/10/10/538001010.db2.gz QMVWVDLWRADICR-UHFFFAOYSA-N 0 0 227.260 0.489 10 0 BCAERN Cc1cccnc1NC(=O)Cn1cnc(N)n1 ZINC000038038591 179390658 /nfs/dbraw/zinc/39/06/58/179390658.db2.gz FQWJWWKRRVYOCX-UHFFFAOYSA-N 0 0 232.247 0.202 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@H]2OCC ZINC000669382812 538001791 /nfs/dbraw/zinc/00/17/91/538001791.db2.gz MESIHBCZTUFNMA-YWVKMMECSA-N 0 0 230.260 0.513 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]1(C)c1cn(C)cn1 ZINC000669382117 538001813 /nfs/dbraw/zinc/00/18/13/538001813.db2.gz AJEXQUGUWLKXIM-UWVGGRQHSA-N 0 0 210.233 0.597 10 0 BCAERN Cc1cccnc1NC(=O)c1nonc1N ZINC000049834616 179393929 /nfs/dbraw/zinc/39/39/29/179393929.db2.gz OJNFEMDZWHAKFJ-UHFFFAOYSA-N 0 0 219.204 0.608 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CCCO[C@H](C)C1 ZINC000251559136 362886048 /nfs/dbraw/zinc/88/60/48/362886048.db2.gz BOJZSMUXRVPXAH-RKDXNWHRSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCCN2CCC[C@H]2C1 ZINC000251586729 362887749 /nfs/dbraw/zinc/88/77/49/362887749.db2.gz ZSNWJXKCCZDUDM-ZJUUUORDSA-N 0 0 212.293 0.630 10 0 BCAERN CC[C@H]1C(=O)NCCN1[C@H]1CCCC1=O ZINC000251754959 362907536 /nfs/dbraw/zinc/90/75/36/362907536.db2.gz UVMHDAHBFDRGRR-IUCAKERBSA-N 0 0 210.277 0.318 10 0 BCAERN COC(=O)c1nnc(-c2cscn2)o1 ZINC000159294564 349985139 /nfs/dbraw/zinc/98/51/39/349985139.db2.gz LRBBEPJEDQGWSO-UHFFFAOYSA-N 0 0 211.202 0.980 10 0 BCAERN C[C@@H]1C[N@H+]([C@@H]2CC[C@H]2C(=O)[O-])[C@@H](C)CO1 ZINC000251776141 362911263 /nfs/dbraw/zinc/91/12/63/362911263.db2.gz VRLQRNPIOZTNGW-SGIHWFKDSA-N 0 0 213.277 0.959 10 0 BCAERN C[C@@H]1CCS(=O)(=O)[C@@H]2CCC[C@H]2N1 ZINC000251773864 362913027 /nfs/dbraw/zinc/91/30/27/362913027.db2.gz VKZFSEVUPPZRLG-IWSPIJDZSA-N 0 0 203.307 0.704 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)[C@H]1CCN(C)[C@H](C)C1 ZINC000251780290 362914609 /nfs/dbraw/zinc/91/46/09/362914609.db2.gz FMTMNFXXOXJDFH-BBBLOLIVSA-N 0 0 214.309 0.874 10 0 BCAERN [NH3+][C@H](Cc1ccc2c(c1)CCO2)C(=O)[O-] ZINC000037362343 348356222 /nfs/dbraw/zinc/35/62/22/348356222.db2.gz HKGMTLHJHVAQAL-SECBINFHSA-N 0 0 207.229 0.576 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]1(C)c1cnn(C)c1 ZINC000669382739 538004562 /nfs/dbraw/zinc/00/45/62/538004562.db2.gz KWBZSWCQSLBWRQ-NXEZZACHSA-N 0 0 210.233 0.597 10 0 BCAERN COC[C@@H](C)NCC(=O)OC(C)(C)C ZINC000037394175 348404946 /nfs/dbraw/zinc/40/49/46/348404946.db2.gz ZHTAOTUTSJZNJT-MRVPVSSYSA-N 0 0 203.282 0.953 10 0 BCAERN CC[C@@H]1C[C@@]2(CO1)O[C@@]2(C)C(=O)OC ZINC000669382517 538005511 /nfs/dbraw/zinc/00/55/11/538005511.db2.gz BHCFIIIHTFCFIU-JEZHCXPESA-N 0 0 200.234 0.886 10 0 BCAERN CC(C)NS(=O)(=O)N1CCC[C@H](O)[C@H]1C ZINC000395130552 323188410 /nfs/dbraw/zinc/18/84/10/323188410.db2.gz QDEVUKVWSWWAQM-BDAKNGLRSA-N 0 0 236.337 0.074 10 0 BCAERN CC(=O)c1cccc([C@H]2COCCN2)n1 ZINC000205430619 348516492 /nfs/dbraw/zinc/51/64/92/348516492.db2.gz KHNKARXHRVFVDR-LLVKDONJSA-N 0 0 206.245 0.945 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]1(C)c1cn(CC)nn1 ZINC000669383102 538007016 /nfs/dbraw/zinc/00/70/16/538007016.db2.gz GCYOCPLAUGSHAR-WCBMZHEXSA-N 0 0 225.248 0.475 10 0 BCAERN Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=S ZINC000006491736 179560588 /nfs/dbraw/zinc/56/05/88/179560588.db2.gz FLRWGUIHNUCNJN-JGVFFNPUSA-N 0 0 242.300 0.884 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]1(C)c1cn(C)cn1 ZINC000669383492 538009026 /nfs/dbraw/zinc/00/90/26/538009026.db2.gz RWCRVCRQYDPOAM-BDAKNGLRSA-N 0 0 230.651 0.774 10 0 BCAERN Cc1cnc(CNCc2cnn(C)c2)cn1 ZINC000060394312 179606266 /nfs/dbraw/zinc/60/62/66/179606266.db2.gz JCPWASHKNMLUOC-UHFFFAOYSA-N 0 0 217.276 0.808 10 0 BCAERN COC(=O)[C@H](N)c1ccc2c(c1)OCO2 ZINC000037459743 348614741 /nfs/dbraw/zinc/61/47/41/348614741.db2.gz MJOZIZCNTVZUHB-SECBINFHSA-N 0 0 209.201 0.588 10 0 BCAERN Cn1nnnc1S[C@@H]1CCC[C@H]1O ZINC000037489825 348622214 /nfs/dbraw/zinc/62/22/14/348622214.db2.gz RYUILQJAEKZSJG-PHDIDXHHSA-N 0 0 200.267 0.216 10 0 BCAERN O=C([O-])C1=NO[C@@]2(C1)C[NH+]1CCC2CC1 ZINC000725246859 538008605 /nfs/dbraw/zinc/00/86/05/538008605.db2.gz ZBTGWIWFOQLKIN-JTQLQIEISA-N 0 0 210.233 0.312 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCCS(=O)(=O)CC2 ZINC000669383630 538011427 /nfs/dbraw/zinc/01/14/27/538011427.db2.gz UFAYHHLNRHJNEM-UWVGGRQHSA-N 0 0 248.300 0.286 10 0 BCAERN CCC[C@@H](C)n1c(=O)c(N)cn(C)c1=O ZINC000725247380 538010884 /nfs/dbraw/zinc/01/08/84/538010884.db2.gz PFGKWWRHHUJNOU-SSDOTTSWSA-N 0 0 211.265 0.490 10 0 BCAERN CCC(CC)n1c(=O)c(N)cn(C)c1=O ZINC000725247344 538010970 /nfs/dbraw/zinc/01/09/70/538010970.db2.gz JPNBFLUSXPVKKE-UHFFFAOYSA-N 0 0 211.265 0.490 10 0 BCAERN Cc1cncc(NS(=O)(=O)N(C)C)c1 ZINC000074831766 179682697 /nfs/dbraw/zinc/68/26/97/179682697.db2.gz KVSDIQRMGUEOGS-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1cnc(N)c1 ZINC000725247548 538012730 /nfs/dbraw/zinc/01/27/30/538012730.db2.gz PVGZYNPBRJLFOZ-YUMQZZPRSA-N 0 0 210.281 0.941 10 0 BCAERN Nc1ccc2c(c1)CC(=O)N2C1COC1 ZINC000725247411 538014015 /nfs/dbraw/zinc/01/40/15/538014015.db2.gz UFFWEERLIXXALC-UHFFFAOYSA-N 0 0 204.229 0.557 10 0 BCAERN COc1ccc(Cn2cnc(N)c2)nn1 ZINC000725247166 538014191 /nfs/dbraw/zinc/01/41/91/538014191.db2.gz JKOKXBFJKZDJGT-UHFFFAOYSA-N 0 0 205.221 0.312 10 0 BCAERN CC(C)CNC(=O)[C@H](C)n1cnc(N)c1 ZINC000725247550 538014257 /nfs/dbraw/zinc/01/42/57/538014257.db2.gz QCUCXZZHXKUZGC-QMMMGPOBSA-N 0 0 210.281 0.799 10 0 BCAERN CCn1cc([C@@]2(C)O[C@@H]2C(=O)OC)nn1 ZINC000669384434 538015091 /nfs/dbraw/zinc/01/50/91/538015091.db2.gz VXYAEAVWKBVWNV-VXNVDRBHSA-N 0 0 211.221 0.085 10 0 BCAERN COCCC(=O)N1CC[C@]2(CO)CCC[C@H]12 ZINC000669384317 538015770 /nfs/dbraw/zinc/01/57/70/538015770.db2.gz SNLLWNURTWPYMD-JQWIXIFHSA-N 0 0 227.304 0.786 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CC[C@@H]2OC ZINC000669384309 538015811 /nfs/dbraw/zinc/01/58/11/538015811.db2.gz SJCBWEXKEBLGOY-SFGNSQDASA-N 0 0 200.234 0.886 10 0 BCAERN C[C@@H]1CN[C@@H]2CCCC[C@H]2S1(=O)=O ZINC000251838944 362932673 /nfs/dbraw/zinc/93/26/73/362932673.db2.gz QGIYNTUHKVFSIQ-IWSPIJDZSA-N 0 0 203.307 0.704 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CO[C@@H](CC)C2 ZINC000669384600 538017314 /nfs/dbraw/zinc/01/73/14/538017314.db2.gz YMOGZKKUIRDFRV-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN C[C@@H](C[N@@H+]1CCN(C)C[C@H]1C)C(=O)[O-] ZINC000251842092 362934901 /nfs/dbraw/zinc/93/49/01/362934901.db2.gz QOMKLKJQRYFNRN-DTWKUNHWSA-N 0 0 200.282 0.343 10 0 BCAERN COC[C@H](C)n1nc(N)nc1Br ZINC000725248919 538018194 /nfs/dbraw/zinc/01/81/94/538018194.db2.gz DXQILCDONKKYKO-BYPYZUCNSA-N 0 0 235.085 0.830 10 0 BCAERN CCOC(=O)[C@@H](C)n1ccc(=O)c(N)c1 ZINC000725248828 538018531 /nfs/dbraw/zinc/01/85/31/538018531.db2.gz AWBNTQJCQHUSHJ-SSDOTTSWSA-N 0 0 210.233 0.555 10 0 BCAERN CCNC(=O)[C@H](C)n1cc(N)ccc1=O ZINC000725248857 538018651 /nfs/dbraw/zinc/01/86/51/538018651.db2.gz HNEQSYMVSDDNMN-ZETCQYMHSA-N 0 0 209.249 0.128 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@]12CCCS(=O)(=O)C2 ZINC000669384538 538016287 /nfs/dbraw/zinc/01/62/87/538016287.db2.gz XUXKLWKPAQGEIK-VHSXEESVSA-N 0 0 248.300 0.286 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@@]12CCCS(=O)(=O)C2 ZINC000669384539 538016877 /nfs/dbraw/zinc/01/68/77/538016877.db2.gz XUXKLWKPAQGEIK-ZJUUUORDSA-N 0 0 248.300 0.286 10 0 BCAERN CSCCNC(=O)[C@H]1CC(F)(F)CN1 ZINC000308870844 348980717 /nfs/dbraw/zinc/98/07/17/348980717.db2.gz JLFJMGXRNXGONC-ZCFIWIBFSA-N 0 0 224.276 0.463 10 0 BCAERN COC(=O)c1cc(N)cn1[C@@H]1CCOC1 ZINC000725249161 538019535 /nfs/dbraw/zinc/01/95/35/538019535.db2.gz RAQJTJSZXHUUGZ-MRVPVSSYSA-N 0 0 210.233 0.818 10 0 BCAERN CCOCCOCCn1cc(C)c(N)n1 ZINC000725249311 538019879 /nfs/dbraw/zinc/01/98/79/538019879.db2.gz OHUSGWSTOCLPIB-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN Cc1c(N)cnn1[C@H](C)C(=O)NC(C)C ZINC000725249367 538020266 /nfs/dbraw/zinc/02/02/66/538020266.db2.gz AKPOPQFSLAVMIX-MRVPVSSYSA-N 0 0 210.281 0.859 10 0 BCAERN CC(=O)O[C@@H]1C=COC[C@@H]1OC(C)=O ZINC000004284520 187410736 /nfs/dbraw/zinc/41/07/36/187410736.db2.gz OWKCFBYWQGPLSJ-BDAKNGLRSA-N 0 0 200.190 0.394 10 0 BCAERN NC(=O)c1nn(Cc2cscn2)cc1N ZINC000725249826 538022605 /nfs/dbraw/zinc/02/26/05/538022605.db2.gz JKTGCWLSJLHLTR-UHFFFAOYSA-N 0 0 223.261 0.069 10 0 BCAERN Nc1c[nH]c(C(=O)N(CCO)C2CC2)c1 ZINC000036863614 187414241 /nfs/dbraw/zinc/41/42/41/187414241.db2.gz VLVRYNBJXFXMDU-UHFFFAOYSA-N 0 0 209.249 0.194 10 0 BCAERN C[C@H](Cn1cc(N)c(C(N)=O)n1)C1CC1 ZINC000725249851 538022960 /nfs/dbraw/zinc/02/29/60/538022960.db2.gz LGMZHQSSBUUCAV-ZCFIWIBFSA-N 0 0 208.265 0.610 10 0 BCAERN CCC(C)(C)NC(=O)Cn1cc(N)nn1 ZINC000725249900 538023236 /nfs/dbraw/zinc/02/32/36/538023236.db2.gz QFLRGMOUMZGAJS-UHFFFAOYSA-N 0 0 211.269 0.165 10 0 BCAERN Nc1cnn(C[C@@H]2CC[C@H](C3CC3)O2)n1 ZINC000725249789 538023498 /nfs/dbraw/zinc/02/34/98/538023498.db2.gz MNYMNJWZIKBICP-DTWKUNHWSA-N 0 0 208.265 0.818 10 0 BCAERN COc1cc(NC(=O)[C@H]2CCOC2)cnc1N ZINC000616574154 349076739 /nfs/dbraw/zinc/07/67/39/349076739.db2.gz XNZNENDPVCXRPF-ZETCQYMHSA-N 0 0 237.259 0.647 10 0 BCAERN Cn1nnnc1N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000250807424 538026306 /nfs/dbraw/zinc/02/63/06/538026306.db2.gz QLZUCQYTNGNZBD-GXSJLCMTSA-N 0 0 237.307 0.342 10 0 BCAERN O=C([O-])C[NH2+][C@H]1CCCN2CCSC[C@@H]12 ZINC000616578362 349124442 /nfs/dbraw/zinc/12/44/42/349124442.db2.gz NLYIXNPQUGIAEM-IUCAKERBSA-N 0 0 230.333 0.240 10 0 BCAERN Cc1csc(CNc2nnnn2C)n1 ZINC000062939060 349127875 /nfs/dbraw/zinc/12/78/75/349127875.db2.gz JTVKZAFIOVGGOV-UHFFFAOYSA-N 0 0 210.266 0.587 10 0 BCAERN CC(C)N1CC[C@@H](n2ncc(N)n2)C1=O ZINC000725250415 538027199 /nfs/dbraw/zinc/02/71/99/538027199.db2.gz ILHYLQCQXMDRNP-SSDOTTSWSA-N 0 0 209.253 0.042 10 0 BCAERN Cc1cc(C[NH2+]CC(=O)NCC(F)F)ccn1 ZINC000623512580 362939793 /nfs/dbraw/zinc/93/97/93/362939793.db2.gz NJZNESSQOCCAJH-UHFFFAOYSA-N 0 0 243.257 0.861 10 0 BCAERN CS(=O)(=O)c1cnn(CCCCO)c1 ZINC000725251951 538032414 /nfs/dbraw/zinc/03/24/14/538032414.db2.gz NGVKLCQPROMBFH-UHFFFAOYSA-N 0 0 218.278 0.059 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCCC[C@@H]2O)c1 ZINC000725252014 538032444 /nfs/dbraw/zinc/03/24/44/538032444.db2.gz OBYYUBIXALGLTE-ZJUUUORDSA-N 0 0 244.316 0.763 10 0 BCAERN CC[C@@H](O)[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251481 538029396 /nfs/dbraw/zinc/02/93/96/538029396.db2.gz IUYBRBVRBQMFJI-IONNQARKSA-N 0 0 232.305 0.619 10 0 BCAERN CC(C)(C)S(=O)(=O)CCn1ncc(N)n1 ZINC000725251337 538029478 /nfs/dbraw/zinc/02/94/78/538029478.db2.gz ZFXAADOBSOXSCL-UHFFFAOYSA-N 0 0 232.309 0.074 10 0 BCAERN CC(C)[C@@](C)(O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252703 538032929 /nfs/dbraw/zinc/03/29/29/538032929.db2.gz WCSYAZJQLDQHIH-JTQLQIEISA-N 0 0 246.332 0.694 10 0 BCAERN C[C@H]([C@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725251394 538029891 /nfs/dbraw/zinc/02/98/91/538029891.db2.gz GHZTXLWGKYCXLI-RQJHMYQMSA-N 0 0 218.278 0.228 10 0 BCAERN CC[C@H](C)[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725251435 538029944 /nfs/dbraw/zinc/02/99/44/538029944.db2.gz IDANZECXOCGSSJ-WCBMZHEXSA-N 0 0 246.332 0.694 10 0 BCAERN Cc1n[nH]c(C(=O)NCc2nccs2)c1N ZINC000050306465 179816847 /nfs/dbraw/zinc/81/68/47/179816847.db2.gz DSXYITBRCLBYAX-UHFFFAOYSA-N 0 0 237.288 0.687 10 0 BCAERN CC(C)(C)[C@H](O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252888 538034657 /nfs/dbraw/zinc/03/46/57/538034657.db2.gz YLQHKMSZJLSJOR-SECBINFHSA-N 0 0 246.332 0.694 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ccc(N)cn2)c1 ZINC000725252627 538033601 /nfs/dbraw/zinc/03/36/01/538033601.db2.gz OLNWFNNXJQBVIA-UHFFFAOYSA-N 0 0 238.272 0.253 10 0 BCAERN Cc1csc([C@@]2(N)CCS(=O)(=O)C2)n1 ZINC000062963227 349292362 /nfs/dbraw/zinc/29/23/62/349292362.db2.gz AQUDETBWLHFWRS-MRVPVSSYSA-N 0 0 232.330 0.424 10 0 BCAERN Nc1c(Cl)cnn1[C@H]1CCS(=O)(=O)C1 ZINC000062962316 349294591 /nfs/dbraw/zinc/29/45/91/349294591.db2.gz RXLHNRNKHBCJOH-YFKPBYRVSA-N 0 0 235.696 0.478 10 0 BCAERN O=CC1=Nc2ccccc2-n2nnnc2C1 ZINC000616582462 349296549 /nfs/dbraw/zinc/29/65/49/349296549.db2.gz QCKBZSSDKREUKL-UHFFFAOYSA-N 0 0 213.200 0.490 10 0 BCAERN CO[C@H](c1ccc(O)cc1)[C@H]([NH3+])C(=O)[O-] ZINC000059756823 349252781 /nfs/dbraw/zinc/25/27/81/349252781.db2.gz GGCZGJOSDPRIIM-DTWKUNHWSA-N 0 0 211.217 0.492 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)c1nonc1N ZINC000054420121 179829365 /nfs/dbraw/zinc/82/93/65/179829365.db2.gz BQAOJIKXIXKMOG-UHFFFAOYSA-N 0 0 222.208 0.244 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@@H](C)O ZINC000034632871 349258982 /nfs/dbraw/zinc/25/89/82/349258982.db2.gz IWQAPLLGORGQAW-ZCFIWIBFSA-N 0 0 204.222 0.110 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)N(C)[C@H]1CCSC1 ZINC000037175662 179835322 /nfs/dbraw/zinc/83/53/22/179835322.db2.gz GLGZCTMJCMIDOX-ZETCQYMHSA-N 0 0 240.332 0.878 10 0 BCAERN Nc1ccc2n[nH]c(C(=O)NCCCO)c2c1 ZINC000048277976 187434630 /nfs/dbraw/zinc/43/46/30/187434630.db2.gz RACWYKNKSHSBAS-UHFFFAOYSA-N 0 0 234.259 0.257 10 0 BCAERN CCn1cc(C[C@@H](O)c2cn[nH]c2)nn1 ZINC000725253678 538038817 /nfs/dbraw/zinc/03/88/17/538038817.db2.gz FFBOCEOMMFDAIK-SECBINFHSA-N 0 0 207.237 0.297 10 0 BCAERN CCC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)C ZINC000300828111 349343065 /nfs/dbraw/zinc/34/30/65/349343065.db2.gz BWNNMTKOTIGNHU-SECBINFHSA-N 0 0 203.282 0.800 10 0 BCAERN CCC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)C ZINC000300828114 349343343 /nfs/dbraw/zinc/34/33/43/349343343.db2.gz BWNNMTKOTIGNHU-VIFPVBQESA-N 0 0 203.282 0.800 10 0 BCAERN CC(=O)N1C[C@@H](C(N)=O)Nc2ccccc21 ZINC000616583629 349318079 /nfs/dbraw/zinc/31/80/79/349318079.db2.gz KILGKCUNGUBJNF-VIFPVBQESA-N 0 0 219.244 0.319 10 0 BCAERN O=S1(=O)CC(NCc2cccs2)C1 ZINC000306831690 538045201 /nfs/dbraw/zinc/04/52/01/538045201.db2.gz MVMHBQUVQKZQFG-UHFFFAOYSA-N 0 0 217.315 0.635 10 0 BCAERN CC[N@@H+]1CCc2c(C(=O)[O-])nn(C)c2C1 ZINC000107469083 538045322 /nfs/dbraw/zinc/04/53/22/538045322.db2.gz PUTDZPIQVSUTMH-UHFFFAOYSA-N 0 0 209.249 0.496 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1c1ccc(C#N)nn1 ZINC000396978459 350023575 /nfs/dbraw/zinc/02/35/75/350023575.db2.gz UADNKQSFUPSXQJ-SCZZXKLOSA-N 0 0 218.260 0.698 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000070577177 350024815 /nfs/dbraw/zinc/02/48/15/350024815.db2.gz LZPUTDMFWWESPW-VHSXEESVSA-N 0 0 242.319 0.826 10 0 BCAERN CC(C)[C@H](O)C[N@@H+]1CCC[C@@H]1CC(=O)[O-] ZINC000300884571 349413527 /nfs/dbraw/zinc/41/35/27/349413527.db2.gz NKSPUDSAKCVNQD-NXEZZACHSA-N 0 0 215.293 0.942 10 0 BCAERN Cc1nc(CNC(=O)c2nc(N)n[nH]2)cs1 ZINC000055169384 179965576 /nfs/dbraw/zinc/96/55/76/179965576.db2.gz RIAQHRVOQLQUEU-UHFFFAOYSA-N 0 0 238.276 0.082 10 0 BCAERN COC(=O)c1nn(C)c(N)c1CC(F)(F)F ZINC000725254600 538048008 /nfs/dbraw/zinc/04/80/08/538048008.db2.gz CXDHFAHXAQMOOQ-UHFFFAOYSA-N 0 0 237.181 0.894 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccccn1 ZINC000084223610 191007981 /nfs/dbraw/zinc/00/79/81/191007981.db2.gz OZNBFDSJTBTORA-ONGXEEELSA-N 0 0 220.272 0.972 10 0 BCAERN CC[C@H](Cn1cc(C(=O)OC)nn1)OC ZINC000397081632 350082341 /nfs/dbraw/zinc/08/23/41/350082341.db2.gz QSOGTVOOSKOLCK-SSDOTTSWSA-N 0 0 213.237 0.490 10 0 BCAERN CC[N@H+](CC(C)C)C[C@@](C)(O)C(=O)[O-] ZINC000070714179 350052302 /nfs/dbraw/zinc/05/23/02/350052302.db2.gz ADGJZQRERFBKGJ-SNVBAGLBSA-N 0 0 203.282 0.800 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CO[C@H](C)C2)CCOC1 ZINC000402212635 350065462 /nfs/dbraw/zinc/06/54/62/350065462.db2.gz KMMLJUBVWFWDCH-FXPVBKGRSA-N 0 0 229.276 0.086 10 0 BCAERN Cc1nc(N)sc1S[C@@H](C)C(N)=O ZINC000020422430 180001373 /nfs/dbraw/zinc/00/13/73/180001373.db2.gz FQGGNBAEPYYHGR-BYPYZUCNSA-N 0 0 217.319 1.000 10 0 BCAERN Cc1nc(NC(=O)c2nonc2N)sc1C ZINC000049834772 180013133 /nfs/dbraw/zinc/01/31/33/180013133.db2.gz CLHSSTGNSJDQDW-UHFFFAOYSA-N 0 0 239.260 0.977 10 0 BCAERN Cc1nc(N)sc1C(=O)NC[C@H]1CCOC1 ZINC000055172999 187437733 /nfs/dbraw/zinc/43/77/33/187437733.db2.gz LMNMXWRGJUUKNS-SSDOTTSWSA-N 0 0 241.316 0.800 10 0 BCAERN C[C@H](c1nc(Cl)no1)S(C)(=O)=O ZINC000167890411 350098946 /nfs/dbraw/zinc/09/89/46/350098946.db2.gz JBPXLCMYDCPESQ-GSVOUGTGSA-N 0 0 210.642 0.829 10 0 BCAERN Cc1nc([C@@H](C)N)ncc1S(C)(=O)=O ZINC000082370336 180032670 /nfs/dbraw/zinc/03/26/70/180032670.db2.gz NNBSVPACPBFYBT-RXMQYKEDSA-N 0 0 215.278 0.208 10 0 BCAERN CCCS(=O)(=O)[N-]c1n[nH]cc1C ZINC000159419731 350128405 /nfs/dbraw/zinc/12/84/05/350128405.db2.gz SMHOEFWEFRMOON-UHFFFAOYSA-N 0 0 203.267 0.870 10 0 BCAERN Cc1nc([C@@H]2NC(=O)[C@@H]3COCCN23)cs1 ZINC000180265057 180046131 /nfs/dbraw/zinc/04/61/31/180046131.db2.gz DVUPYUIAAOSURX-DTWKUNHWSA-N 0 0 239.300 0.281 10 0 BCAERN Cc1nc([C@H]2NC(=O)[C@H]3COCCN32)cs1 ZINC000180265037 180057013 /nfs/dbraw/zinc/05/70/13/180057013.db2.gz DVUPYUIAAOSURX-BDAKNGLRSA-N 0 0 239.300 0.281 10 0 BCAERN COC(=O)c1nnn(CCO)c1C1CCCC1 ZINC000725255774 538053871 /nfs/dbraw/zinc/05/38/71/538053871.db2.gz APHRNOFMYHQMKW-UHFFFAOYSA-N 0 0 239.275 0.715 10 0 BCAERN CC(=O)Nc1cccc([C@@H](C)S(N)(=O)=O)c1 ZINC000050350474 538056708 /nfs/dbraw/zinc/05/67/08/538056708.db2.gz WYENOVJPOYKGAK-SSDOTTSWSA-N 0 0 242.300 0.995 10 0 BCAERN Cc1nc2[nH]c(-c3ccnn3C)cc(=O)n2n1 ZINC000725257100 538062140 /nfs/dbraw/zinc/06/21/40/538062140.db2.gz GSOYNSNOIHDWGL-UHFFFAOYSA-N 0 0 230.231 0.539 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1ccc(=O)[nH]c1 ZINC000133258397 191038681 /nfs/dbraw/zinc/03/86/81/191038681.db2.gz PRXGNJZXEHABIV-SECBINFHSA-N 0 0 238.287 0.924 10 0 BCAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccn[nH]1 ZINC000081579153 180111201 /nfs/dbraw/zinc/11/12/01/180111201.db2.gz MFNBKWUWCWVGMB-MRVPVSSYSA-N 0 0 246.274 0.575 10 0 BCAERN Cc1nc2ccccc2c(=O)n1C[C@@H](O)CO ZINC000001995496 180102241 /nfs/dbraw/zinc/10/22/41/180102241.db2.gz NTGLQWGMESPVBV-SECBINFHSA-N 0 0 234.255 0.058 10 0 in-man BCAERN CCOC(=O)c1nnn(Cc2ccccc2)n1 ZINC000034101829 350171090 /nfs/dbraw/zinc/17/10/90/350171090.db2.gz JZPJXOPGWMQZEX-UHFFFAOYSA-N 0 0 232.243 0.898 10 0 BCAERN Cn1nccc1-c1c(C(=O)[O-])[nH+]c(N)n1C ZINC000725257380 538064128 /nfs/dbraw/zinc/06/41/28/538064128.db2.gz MMBIQOBRSQGYHL-UHFFFAOYSA-N 0 0 221.220 0.101 10 0 BCAERN Cn1nccc1-c1c(N)nnn1[C@H]1CCOC1 ZINC000725257568 538065058 /nfs/dbraw/zinc/06/50/58/538065058.db2.gz RFDQDZGXTKACFA-ZETCQYMHSA-N 0 0 234.263 0.222 10 0 BCAERN Cc1ncc(CN2CCO[C@H](CO)C2)s1 ZINC000086831608 180142490 /nfs/dbraw/zinc/14/24/90/180142490.db2.gz HDRZVQXKVWOWIW-VIFPVBQESA-N 0 0 228.317 0.645 10 0 BCAERN Cc1nc2s/c(=C\c3cccnc3)c(=O)n2n1 ZINC000047154611 180116365 /nfs/dbraw/zinc/11/63/65/180116365.db2.gz GJBCVMVSCYBSCV-UITAMQMPSA-N 0 0 244.279 0.402 10 0 BCAERN CCn1c(=O)[nH]cc(Br)c1=O ZINC000220688417 350182175 /nfs/dbraw/zinc/18/21/75/350182175.db2.gz BBMYRXDICTVFEH-UHFFFAOYSA-N 0 0 219.038 0.319 10 0 BCAERN C[C@@H]1C[C@@H]1Cn1nnc(N)c1-c1ccnn1C ZINC000725257609 538067141 /nfs/dbraw/zinc/06/71/41/538067141.db2.gz TWOZLENSYLLDNW-HTQZYQBOSA-N 0 0 232.291 0.917 10 0 BCAERN Cc1ncc(CN[C@H]2CC(=O)N(C)C2=O)s1 ZINC000104232726 180158711 /nfs/dbraw/zinc/15/87/11/180158711.db2.gz OGUJDZPWJHGMDV-QMMMGPOBSA-N 0 0 239.300 0.298 10 0 BCAERN Cc1ncc(CO)c(-c2ncc[nH]2)c1O ZINC000003820069 180160635 /nfs/dbraw/zinc/16/06/35/180160635.db2.gz QDSUBQFUHXJNOT-UHFFFAOYSA-N 0 0 205.217 0.978 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCC[C@@H](CO)C1 ZINC000038095241 180164052 /nfs/dbraw/zinc/16/40/52/180164052.db2.gz HPXZQOJEOZGGOE-SNVBAGLBSA-N 0 0 249.314 0.817 10 0 BCAERN Cc1ncc(N)cc1C(=O)NCc1nccn1C ZINC000071274833 180164102 /nfs/dbraw/zinc/16/41/02/180164102.db2.gz MBYHQTMQJNRGHV-UHFFFAOYSA-N 0 0 245.286 0.636 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCN(C)[C@@H](C)C1 ZINC000104139772 180164577 /nfs/dbraw/zinc/16/45/77/180164577.db2.gz ASEBKDGCENICSZ-VIFPVBQESA-N 0 0 248.330 0.748 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCC[C@H]1C(N)=O ZINC000038095030 180164657 /nfs/dbraw/zinc/16/46/57/180164657.db2.gz AUDZKJRCIBUSGQ-JTQLQIEISA-N 0 0 248.286 0.062 10 0 BCAERN CCCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000345552197 168617669 /nfs/dbraw/zinc/61/76/69/168617669.db2.gz ZUVCXEVFQNMKFO-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CC(C)(O)c1ccc(C[C@@H](O)CO)cc1 ZINC000116157133 191071831 /nfs/dbraw/zinc/07/18/31/191071831.db2.gz CNOZKCOEBRYPJD-LLVKDONJSA-N 0 0 210.273 0.810 10 0 BCAERN Cc1nccc(CNCC(=O)NC(C)C)n1 ZINC000038038032 180188838 /nfs/dbraw/zinc/18/88/38/180188838.db2.gz SYEQJTFFJDWUPS-UHFFFAOYSA-N 0 0 222.292 0.399 10 0 BCAERN Cc1ncccc1CN1CCO[C@@H](CO)C1 ZINC000128406756 180220523 /nfs/dbraw/zinc/22/05/23/180220523.db2.gz LZLICZKOQSRXAM-GFCCVEGCSA-N 0 0 222.288 0.583 10 0 BCAERN CC(C)c1cnn(CC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000108325037 538076073 /nfs/dbraw/zinc/07/60/73/538076073.db2.gz KUCMMBGUEIVICO-SECBINFHSA-N 0 0 211.265 0.809 10 0 BCAERN Cn1[n-]nnc1=N[C@@H](CCC[NH3+])c1ccccc1 ZINC000386229521 362951735 /nfs/dbraw/zinc/95/17/35/362951735.db2.gz AEILFXZUWBKXIR-NSHDSACASA-N 0 0 246.318 0.524 10 0 BCAERN O=C(Cn1ccnc1)NC1CCC(=O)CC1 ZINC000222931710 350256612 /nfs/dbraw/zinc/25/66/12/350256612.db2.gz SKYBHNWATGNQBY-UHFFFAOYSA-N 0 0 221.260 0.511 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCO[C@H](C)C2 ZINC000252147121 538079636 /nfs/dbraw/zinc/07/96/36/538079636.db2.gz OBTSJCGTNLUJHB-FKTZTGRPSA-N 0 0 200.234 0.886 10 0 BCAERN CCOC(=O)/C=C(/OC)C(=O)OCC ZINC000389118395 350253323 /nfs/dbraw/zinc/25/33/23/350253323.db2.gz ZANMURAVXCBFQH-VOTSOKGWSA-N 0 0 202.206 0.643 10 0 BCAERN CC(C)S(=O)(=O)N1CCC[C@@H](CO)C1 ZINC000037657662 350283370 /nfs/dbraw/zinc/28/33/70/350283370.db2.gz GLGZUOSJZRZFLI-SECBINFHSA-N 0 0 221.322 0.429 10 0 BCAERN CC(C)S(=O)(=O)NC1CCC(=O)CC1 ZINC000037657569 350283534 /nfs/dbraw/zinc/28/35/34/350283534.db2.gz BATLCOWFXHJLJJ-UHFFFAOYSA-N 0 0 219.306 0.826 10 0 BCAERN CC(C)CNC(=O)N=S1(=O)CCNCC1 ZINC000725261177 538085871 /nfs/dbraw/zinc/08/58/71/538085871.db2.gz STJSMZNRYXESLO-UHFFFAOYSA-N 0 0 233.337 0.423 10 0 BCAERN CCN1C(=O)C[C@H](C(C(C)=O)C(C)=O)C1=O ZINC000223288339 350271729 /nfs/dbraw/zinc/27/17/29/350271729.db2.gz BDPLBMIEECXCEA-MRVPVSSYSA-N 0 0 225.244 0.176 10 0 BCAERN CSc1ccc(S(N)(=O)=O)cc1N ZINC000038063464 350301135 /nfs/dbraw/zinc/30/11/35/350301135.db2.gz LQSUBQQPVZIUNY-UHFFFAOYSA-N 0 0 218.303 0.638 10 0 BCAERN C[C@@H](Cn1cc(Br)cn1)C(N)=O ZINC000038074846 350305059 /nfs/dbraw/zinc/30/50/59/350305059.db2.gz NAHNDNGHQIFNRQ-YFKPBYRVSA-N 0 0 232.081 0.767 10 0 BCAERN CON(C)S(=O)(=O)c1cnc(Cl)nc1 ZINC000038106008 350306358 /nfs/dbraw/zinc/30/63/58/350306358.db2.gz PNRZBKRXFFJQJJ-UHFFFAOYSA-N 0 0 237.668 0.312 10 0 BCAERN C[NH2+]CC/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000038189170 350309317 /nfs/dbraw/zinc/30/93/17/350309317.db2.gz IHYOGZYKPLPWBZ-KPKJPENVSA-N 0 0 223.232 0.939 10 0 BCAERN CC(C)(C)OCCSC[C@H](O)CO ZINC000157624638 191093635 /nfs/dbraw/zinc/09/36/35/191093635.db2.gz VSLXJKIODCTTLD-MRVPVSSYSA-N 0 0 208.323 0.888 10 0 BCAERN C[C@@H]1CCCN1C(=O)[C@H]1CSCN1 ZINC000037911962 350290705 /nfs/dbraw/zinc/29/07/05/350290705.db2.gz DXVREANSVZEJGW-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN COc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])c(OC)c1 ZINC000077387220 187446054 /nfs/dbraw/zinc/44/60/54/187446054.db2.gz XCRMRZLCGAJLMD-UWVGGRQHSA-N 0 0 241.243 0.149 10 0 BCAERN Cc1nn(C)c(N(C)CC(=O)NC2CC2)c1N ZINC000036131377 180350787 /nfs/dbraw/zinc/35/07/87/180350787.db2.gz GRNOWWQVGQTRQH-UHFFFAOYSA-N 0 0 237.307 0.026 10 0 BCAERN Cc1nn(C)c(N(CCO)C2CC2)c1N ZINC000042479034 180353802 /nfs/dbraw/zinc/35/38/02/180353802.db2.gz YULUDBGVLIAXBW-UHFFFAOYSA-N 0 0 210.281 0.272 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H](CO)C2)c1N ZINC000036227021 180354564 /nfs/dbraw/zinc/35/45/64/180354564.db2.gz BTYHLYAYZGPTQO-SECBINFHSA-N 0 0 224.308 0.519 10 0 BCAERN Cc1nn(C)c(N2CCCO[C@H](C)C2)c1N ZINC000061916812 180355638 /nfs/dbraw/zinc/35/56/38/180355638.db2.gz YRORZNQDRLVGEL-MRVPVSSYSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N2CCN(C)CC2)c1N ZINC000036748909 180356198 /nfs/dbraw/zinc/35/61/98/180356198.db2.gz GDPVOWQDLJWPRA-UHFFFAOYSA-N 0 0 209.297 0.063 10 0 BCAERN Cc1nn(C)c(N2C[C@H](C)OC[C@@H]2C)c1CO ZINC000035788015 180356274 /nfs/dbraw/zinc/35/62/74/180356274.db2.gz ZWPYAZZHTUTRBA-IUCAKERBSA-N 0 0 239.319 0.834 10 0 BCAERN Cc1nn(C)c(NC2CCOCC2)c1N ZINC000036319270 180357792 /nfs/dbraw/zinc/35/77/92/180357792.db2.gz HHKVRGVSLWYKQO-UHFFFAOYSA-N 0 0 210.281 0.902 10 0 BCAERN Cc1nn(C)c(Sc2nccc(=O)[nH]2)c1N ZINC000036749654 180362251 /nfs/dbraw/zinc/36/22/51/180362251.db2.gz DOSXBFMLNIZYQV-UHFFFAOYSA-N 0 0 237.288 0.545 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1CS(N)(=O)=O ZINC000226706097 350449338 /nfs/dbraw/zinc/44/93/38/350449338.db2.gz WUGCIIOOGWFYEO-CWKFCGSDSA-N 0 0 207.295 0.334 10 0 BCAERN Cc1nn(C)cc1-c1cnc2n1CCNC2 ZINC000082368985 180366096 /nfs/dbraw/zinc/36/60/96/180366096.db2.gz RNUAITOFMCOCFR-UHFFFAOYSA-N 0 0 217.276 0.695 10 0 BCAERN COC(=O)N1CCc2onc(OC)c2C1 ZINC000034108750 350463269 /nfs/dbraw/zinc/46/32/69/350463269.db2.gz STPDMHCNVMHRTK-UHFFFAOYSA-N 0 0 212.205 0.808 10 0 BCAERN Cc1nn(C)cc1NC(=O)c1c(N)cnn1C ZINC000002537243 180376560 /nfs/dbraw/zinc/37/65/60/180376560.db2.gz OWVXNUULCJWFNM-UHFFFAOYSA-N 0 0 234.263 0.297 10 0 BCAERN [NH3+][C@H]1C[C@H]2C[C@@H](C1)N(C(=O)CCCC(=O)[O-])C2 ZINC000725265742 538093769 /nfs/dbraw/zinc/09/37/69/538093769.db2.gz YFLXDJBWAVADFY-GUBZILKMSA-N 0 0 240.303 0.580 10 0 BCAERN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(N)c1C ZINC000036938548 180392170 /nfs/dbraw/zinc/39/21/70/180392170.db2.gz XGGVLVFJPCWHOG-MRVPVSSYSA-N 0 0 229.305 0.442 10 0 BCAERN Cc1nn([C@H]2CCS(=O)(=O)C2)c(N)c1C ZINC000036938550 180393151 /nfs/dbraw/zinc/39/31/51/180393151.db2.gz XGGVLVFJPCWHOG-QMMMGPOBSA-N 0 0 229.305 0.442 10 0 BCAERN Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1N ZINC000037761019 180393331 /nfs/dbraw/zinc/39/33/31/180393331.db2.gz JTPQTWIKXRCBIH-SNVBAGLBSA-N 0 0 243.332 0.616 10 0 BCAERN Cc1nn(CCC(=O)N(C)C)c(C)c1N ZINC000037897953 180388267 /nfs/dbraw/zinc/38/82/67/180388267.db2.gz OVYUTTNODACZLJ-UHFFFAOYSA-N 0 0 210.281 0.560 10 0 BCAERN Cc1nn(CCN2CC[NH+]=C2[O-])c(C)c1N ZINC000019869483 180388848 /nfs/dbraw/zinc/38/88/48/180388848.db2.gz UEVHOCLMAFQSEO-UHFFFAOYSA-N 0 0 223.280 0.107 10 0 BCAERN Cc1nn(CCO)c(N)c1Br ZINC000043664887 180389821 /nfs/dbraw/zinc/38/98/21/180389821.db2.gz XRFYMKCTYOJTQC-UHFFFAOYSA-N 0 0 220.070 0.529 10 0 BCAERN CCn1cnnc1[C@@H]1CCS(=O)(=O)C1 ZINC000228234590 350534320 /nfs/dbraw/zinc/53/43/20/350534320.db2.gz FDXNMSWTPYBVPP-SSDOTTSWSA-N 0 0 215.278 0.200 10 0 BCAERN C[C@H](NC(=O)N[C@@H](C)C1CC1)c1nncn1C ZINC000043841474 323378270 /nfs/dbraw/zinc/37/82/70/323378270.db2.gz KBTFGVGLGCPXHA-YUMQZZPRSA-N 0 0 237.307 0.974 10 0 BCAERN CO[C@]1(C(=O)NC2CC=CC2)CCOC1 ZINC000401533914 490580399 /nfs/dbraw/zinc/58/03/99/490580399.db2.gz CTPNQOYJCAVRQW-LLVKDONJSA-N 0 0 211.261 0.627 10 0 BCAERN NC(=O)CNc1nc(Cl)ccc1N ZINC000228439269 350542439 /nfs/dbraw/zinc/54/24/39/350542439.db2.gz PAZBYHWUNOLJDQ-UHFFFAOYSA-N 0 0 200.629 0.214 10 0 BCAERN CCCn1c(=O)c(N)c(N)n(CC(C)C)c1=O ZINC000616593569 350581982 /nfs/dbraw/zinc/58/19/82/350581982.db2.gz XPBPWEYCEOOHDK-UHFFFAOYSA-N 0 0 240.307 0.240 10 0 BCAERN Cc1n[nH]c(=O)c(C(=O)N[C@H]2C[C@H]2C)c1C ZINC000075521368 180437737 /nfs/dbraw/zinc/43/77/37/180437737.db2.gz DJTFUMIQKWDRIN-XRGYYRRGSA-N 0 0 221.260 0.937 10 0 BCAERN CCN1CCO[C@@H](S(C)(=O)=O)CC1 ZINC000616594665 350596137 /nfs/dbraw/zinc/59/61/37/350596137.db2.gz RBQLSWOURPEJDX-QMMMGPOBSA-N 0 0 207.295 0.099 10 0 BCAERN C/C=C\C(=O)N1C(=O)c2cccc(N)c2C1=O ZINC000095936616 187456616 /nfs/dbraw/zinc/45/66/16/187456616.db2.gz NMXNOJGVNMWATH-RQOWECAXSA-N 0 0 230.223 0.968 10 0 BCAERN Cc1nnsc1C(=O)N[C@H](C)[C@H](C)O ZINC000307260901 180455862 /nfs/dbraw/zinc/45/58/62/180455862.db2.gz UDSSTRWSLNUQCA-XINAWCOVSA-N 0 0 215.278 0.346 10 0 BCAERN Cc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 ZINC000003649896 180458319 /nfs/dbraw/zinc/45/83/19/180458319.db2.gz DCHTVANWMDHNOB-UHFFFAOYSA-N 0 0 240.240 0.449 10 0 BCAERN Cc1noc(C)c1C(=O)NCc1cn[nH]c1 ZINC000037983091 180463916 /nfs/dbraw/zinc/46/39/16/180463916.db2.gz KDEIGPWJPHBYSP-UHFFFAOYSA-N 0 0 220.232 0.945 10 0 BCAERN CC(C)(C)N1CCOCC[C@H]1S(C)(=O)=O ZINC000616597650 350653697 /nfs/dbraw/zinc/65/36/97/350653697.db2.gz GUXRIZJZTAHHQE-SECBINFHSA-N 0 0 235.349 0.878 10 0 BCAERN Cc1noc(CNCc2csnn2)n1 ZINC000038034184 180488791 /nfs/dbraw/zinc/48/87/91/180488791.db2.gz MIJKDHFRUGENAN-UHFFFAOYSA-N 0 0 211.250 0.519 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](CO)C2CCC2)CCOC1 ZINC000617311401 350721376 /nfs/dbraw/zinc/72/13/76/350721376.db2.gz CAHTTXBCEFPGND-PWSUYJOCSA-N 0 0 243.303 0.069 10 0 BCAERN CCN1C(=O)CO[C@H](C(N)=O)[C@@H]1c1ccccc1 ZINC000238854242 350775539 /nfs/dbraw/zinc/77/55/39/350775539.db2.gz NBILJQGMAXBBCA-RYUDHWBXSA-N 0 0 248.282 0.460 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cccnc1N ZINC000616600660 350779542 /nfs/dbraw/zinc/77/95/42/350779542.db2.gz HABCFNQCHVDPFO-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN O=S1(=O)CC[C@H](NOC2CCCC2)C1 ZINC000136941582 350784550 /nfs/dbraw/zinc/78/45/50/350784550.db2.gz RYSDMKLYLNILAM-QMMMGPOBSA-N 0 0 219.306 0.637 10 0 BCAERN Nc1ncccc1[C@H]1CCCN1S(N)(=O)=O ZINC000616606644 350798004 /nfs/dbraw/zinc/79/80/04/350798004.db2.gz HAYBJLRNLWKRCM-MRVPVSSYSA-N 0 0 242.304 0.004 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H]1c1cocn1 ZINC000616607994 350802639 /nfs/dbraw/zinc/80/26/39/350802639.db2.gz VNLVNOSJXSHYJW-SSDOTTSWSA-N 0 0 217.250 0.015 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ncco1 ZINC000616610811 350806895 /nfs/dbraw/zinc/80/68/95/350806895.db2.gz XJCCTMIOJGWQAS-ZETCQYMHSA-N 0 0 216.262 0.771 10 0 BCAERN CCC[S@](=O)N1CC[C@@H](C)[C@@H](O)C1 ZINC000306678438 350832673 /nfs/dbraw/zinc/83/26/73/350832673.db2.gz AXZTXMGCKQOVRQ-ZDMBXUJBSA-N 0 0 205.323 0.763 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ncco1 ZINC000616615053 350844595 /nfs/dbraw/zinc/84/45/95/350844595.db2.gz DTNZDADCEAWNNR-SSDOTTSWSA-N 0 0 231.277 0.405 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccno1 ZINC000616615454 350845630 /nfs/dbraw/zinc/84/56/30/350845630.db2.gz OQBWRWHIBYOSEZ-SSDOTTSWSA-N 0 0 231.277 0.405 10 0 BCAERN CO[C@@H]1COCC[C@@]12CC(=O)CCO2 ZINC000306698419 350847641 /nfs/dbraw/zinc/84/76/41/350847641.db2.gz CMRWRRCQGSVNBW-NXEZZACHSA-N 0 0 200.234 0.540 10 0 BCAERN COc1ccncc1S(=O)(=O)N(C)C ZINC000306710592 350859560 /nfs/dbraw/zinc/85/95/60/350859560.db2.gz QZEJFXPHERXLGV-UHFFFAOYSA-N 0 0 216.262 0.341 10 0 BCAERN Cn1ncnc1-c1ncnc(Cl)c1N ZINC000306733646 350903249 /nfs/dbraw/zinc/90/32/49/350903249.db2.gz TXNBYDMJSJWTAJ-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN O=C1CN[C@]2(CCC[C@H](C(F)F)C2)N1 ZINC000306736270 350907443 /nfs/dbraw/zinc/90/74/43/350907443.db2.gz XHIYZFHHVOJYOY-IMTBSYHQSA-N 0 0 204.220 0.857 10 0 BCAERN CN([C@H]1CCS(=O)(=O)C1)[C@H]1CCCC1=O ZINC000252425492 350911577 /nfs/dbraw/zinc/91/15/77/350911577.db2.gz NVTRHUFTTJSCIV-IUCAKERBSA-N 0 0 231.317 0.227 10 0 BCAERN CCS(=O)(=O)N1C[C@H](OC)C[C@H]1COC ZINC000343175864 350914523 /nfs/dbraw/zinc/91/45/23/350914523.db2.gz WPSBTGKVYRVMDT-DTWKUNHWSA-N 0 0 237.321 0.072 10 0 BCAERN CCCC[C@H](C(=O)OC)N1CCOC[C@H]1CO ZINC000253076529 350918777 /nfs/dbraw/zinc/91/87/77/350918777.db2.gz RIRGIBKDDSIKKZ-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN Nc1cccc([C@@H]2CCC[N@H+](CCO)C2)n1 ZINC000616620077 350932499 /nfs/dbraw/zinc/93/24/99/350932499.db2.gz FAWDZBKPSPYHHD-SNVBAGLBSA-N 0 0 221.304 0.836 10 0 BCAERN COc1ccc(N[S@](C)=O)c(N)c1 ZINC000306717824 350878387 /nfs/dbraw/zinc/87/83/87/350878387.db2.gz HWHZZOOZCLEFSX-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)[C@H]2CCS(=O)(=O)C2)O1 ZINC000251927168 362987353 /nfs/dbraw/zinc/98/73/53/362987353.db2.gz VADZATXTNCCAKF-HRDYMLBCSA-N 0 0 232.301 0.558 10 0 BCAERN Cc1ncc([C@H](O)CC2OCCO2)n1C ZINC000306725589 350895430 /nfs/dbraw/zinc/89/54/30/350895430.db2.gz KVSHASMNUHTERC-SECBINFHSA-N 0 0 212.249 0.525 10 0 BCAERN COc1cc(S(N)(=O)=O)cc(F)c1F ZINC000306725425 350895527 /nfs/dbraw/zinc/89/55/27/350895527.db2.gz XHOJMYJLILDPBW-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN CC(C)[C@@H](C)[N@@H+]1CCNC[C@H]1C(=O)[O-] ZINC000251351400 350895859 /nfs/dbraw/zinc/89/58/59/350895859.db2.gz SKJXLABFUMSGEM-BDAKNGLRSA-N 0 0 200.282 0.389 10 0 BCAERN CCOC(=O)C[C@@H](O)C1CCOCC1 ZINC000052248795 350972318 /nfs/dbraw/zinc/97/23/18/350972318.db2.gz ZOXRWJZAGQBVLE-SECBINFHSA-N 0 0 202.250 0.727 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@H]1C[C@H]1C ZINC000052298360 350981537 /nfs/dbraw/zinc/98/15/37/350981537.db2.gz BPJMFWPJDKSMGS-VDTYLAMSSA-N 0 0 215.278 0.405 10 0 BCAERN C[C@H]1NCC(=O)N1[C@H]1CCS[C@H]1C ZINC000306762206 350988373 /nfs/dbraw/zinc/98/83/73/350988373.db2.gz DKAHFOPACGQIMU-FXQIFTODSA-N 0 0 200.307 0.658 10 0 BCAERN CS(=O)(=O)N1CCC(c2conn2)CC1 ZINC000616621193 350989137 /nfs/dbraw/zinc/98/91/37/350989137.db2.gz ZMVQQSPPABNYFR-UHFFFAOYSA-N 0 0 231.277 0.209 10 0 BCAERN Cc1nccn1CC(=O)c1ncnn1C ZINC000306763994 350994927 /nfs/dbraw/zinc/99/49/27/350994927.db2.gz GWLVERQAVNEFHZ-UHFFFAOYSA-N 0 0 205.221 0.203 10 0 BCAERN C[C@H](O)c1cn(Cc2cncs2)nn1 ZINC000159754326 350995849 /nfs/dbraw/zinc/99/58/49/350995849.db2.gz FNLGVRFIJTYHOL-LURJTMIESA-N 0 0 210.262 0.836 10 0 BCAERN O[C@H]1CSC[C@H]1Cc1cnns1 ZINC000306764139 350995961 /nfs/dbraw/zinc/99/59/61/350995961.db2.gz YXZIOVRSQYTMNH-VDTYLAMSSA-N 0 0 202.304 0.805 10 0 BCAERN Nc1ncc([C@H](O)[C@H]2CCOC2)s1 ZINC000159817175 351006420 /nfs/dbraw/zinc/00/64/20/351006420.db2.gz NTBJKNVWRCXMCA-CAHLUQPWSA-N 0 0 200.263 0.795 10 0 BCAERN CS(=O)(=O)N1CCC(c2cocn2)CC1 ZINC000616620612 350944097 /nfs/dbraw/zinc/94/40/97/350944097.db2.gz QJVZDNRWBZEFBX-UHFFFAOYSA-N 0 0 230.289 0.814 10 0 BCAERN NS(=O)(=O)N1CCC(OC(F)(F)F)CC1 ZINC000616621058 350948872 /nfs/dbraw/zinc/94/88/72/350948872.db2.gz WDJGGLRYJMOMKR-UHFFFAOYSA-N 0 0 248.226 0.191 10 0 BCAERN CO[C@@H]1COCC[C@@]1(O)C1=COCC1 ZINC000306774636 351015851 /nfs/dbraw/zinc/01/58/51/351015851.db2.gz WASHDOIIKBLQAN-NXEZZACHSA-N 0 0 200.234 0.457 10 0 BCAERN O=C1SCC[C@@H]1NC[C@@H]1CCCO1 ZINC000306782480 351030561 /nfs/dbraw/zinc/03/05/61/351030561.db2.gz KEJKYRPPMLBZKJ-YUMQZZPRSA-N 0 0 201.291 0.787 10 0 BCAERN Cc1cnn(CC(=O)c2cnn(C)c2)c1 ZINC000306787127 351035503 /nfs/dbraw/zinc/03/55/03/351035503.db2.gz QBHZNPXXSMMWQX-UHFFFAOYSA-N 0 0 204.233 0.808 10 0 BCAERN C[C@H]1CSC[C@H]1N1CC(=O)NC1=O ZINC000306795310 351043000 /nfs/dbraw/zinc/04/30/00/351043000.db2.gz INWFPOCDJJFQMD-NTSWFWBYSA-N 0 0 200.263 0.290 10 0 BCAERN NC(=O)N1CCC[C@H](c2ncccn2)C1 ZINC000616621564 351043588 /nfs/dbraw/zinc/04/35/88/351043588.db2.gz SNHBZTFAQIDHDT-QMMMGPOBSA-N 0 0 206.249 0.735 10 0 BCAERN O=[S@@](C1CCCC1)N1CC[C@H](O)C1 ZINC000306796013 351048592 /nfs/dbraw/zinc/04/85/92/351048592.db2.gz HGSQQWPBLNDZOJ-SDBXPKJASA-N 0 0 203.307 0.659 10 0 BCAERN Cn1cc(N)c(-n2cc(Br)cn2)n1 ZINC000231662777 351052491 /nfs/dbraw/zinc/05/24/91/351052491.db2.gz VFJPKXKCERNQPT-UHFFFAOYSA-N 0 0 242.080 0.951 10 0 BCAERN Cn1cc(N)c(Sc2cnccn2)n1 ZINC000231666693 351053293 /nfs/dbraw/zinc/05/32/93/351053293.db2.gz MAVMIYFHFIKOKV-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN COc1cc([C@@H]2COC(=O)N2)sn1 ZINC000306803800 351058666 /nfs/dbraw/zinc/05/86/66/351058666.db2.gz WJOVBOYFTRTNLQ-BYPYZUCNSA-N 0 0 200.219 0.933 10 0 BCAERN Nc1ncc([C@H](O)[C@@H]2CCCO2)s1 ZINC000159864878 351014707 /nfs/dbraw/zinc/01/47/07/351014707.db2.gz HMGCZUHUGITSPV-CAHLUQPWSA-N 0 0 200.263 0.938 10 0 BCAERN OCC1(C[C@H]2CSC[C@H]2O)COC1 ZINC000306774321 351014964 /nfs/dbraw/zinc/01/49/64/351014964.db2.gz VLOZXDKVTOQECT-JGVFFNPUSA-N 0 0 204.291 0.109 10 0 BCAERN NC(=O)N1CCC[C@H](n2ccnc2)CC1 ZINC000616630451 351102591 /nfs/dbraw/zinc/10/25/91/351102591.db2.gz YHNOCYHOBSRIBI-VIFPVBQESA-N 0 0 208.265 0.989 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cn[nH]c2)CC1 ZINC000616630519 351103350 /nfs/dbraw/zinc/10/33/50/351103350.db2.gz ZUZBXWDTLABKTF-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN COC(=O)N1CCN[C@H](c2ncccn2)C1 ZINC000616631538 351105158 /nfs/dbraw/zinc/10/51/58/351105158.db2.gz ALNHTEQFJDMXSV-QMMMGPOBSA-N 0 0 222.248 0.189 10 0 BCAERN NC(=O)N1CCCC[C@H](n2cccn2)C1 ZINC000616626929 351107224 /nfs/dbraw/zinc/10/72/24/351107224.db2.gz DVUKITIDYSMCDM-VIFPVBQESA-N 0 0 208.265 0.989 10 0 BCAERN COC(=O)N1CCN[C@H](c2ccnnc2)C1 ZINC000616632592 351112866 /nfs/dbraw/zinc/11/28/66/351112866.db2.gz RHOLAKVJCFJXPT-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cccnc2N)C1 ZINC000616632949 351113905 /nfs/dbraw/zinc/11/39/05/351113905.db2.gz FUBMJSUULLCURP-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cnno2)C1 ZINC000616632998 351114340 /nfs/dbraw/zinc/11/43/40/351114340.db2.gz VEZMFPLEPMZTIJ-ZETCQYMHSA-N 0 0 226.236 0.172 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccc(C(N)=O)cc2)C1 ZINC000616634916 351117878 /nfs/dbraw/zinc/11/78/78/351117878.db2.gz DCRMIWDVSBXTPA-LBPRGKRZSA-N 0 0 247.298 0.278 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccc(CCO)cc2)C1 ZINC000616635038 351118690 /nfs/dbraw/zinc/11/86/90/351118690.db2.gz IWJQOEMCKAAZNR-LBPRGKRZSA-N 0 0 249.314 0.246 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccc(N)n2)C1 ZINC000616635834 351121732 /nfs/dbraw/zinc/12/17/32/351121732.db2.gz UJABGGZQKRRVGN-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1C[C@H](C(N)=O)CC[C@H]1C ZINC000252001630 363008886 /nfs/dbraw/zinc/00/88/86/363008886.db2.gz ZYUKGTBUDKHWDK-BWZBUEFSSA-N 0 0 214.265 0.045 10 0 BCAERN Cc1cc(C(=O)c2ncnn2C)n(C)n1 ZINC000306812186 351081618 /nfs/dbraw/zinc/08/16/18/351081618.db2.gz YNFMVEACDGGTJS-UHFFFAOYSA-N 0 0 205.221 0.088 10 0 BCAERN CC(C)[C@@](C)(NC1=NCCS1)C(N)=O ZINC000306820376 351086917 /nfs/dbraw/zinc/08/69/17/351086917.db2.gz JBFQLPXSBWELBU-SECBINFHSA-N 0 0 215.322 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1OC(F)(F)F ZINC000616636298 351124885 /nfs/dbraw/zinc/12/48/85/351124885.db2.gz ICNDNVQKKVEZEF-LURJTMIESA-N 0 0 242.197 0.911 10 0 BCAERN CS(=O)(=O)[C@H]1CCCCCN1C(N)=O ZINC000616623343 351089562 /nfs/dbraw/zinc/08/95/62/351089562.db2.gz DMDXWDLWZDSBGL-ZETCQYMHSA-N 0 0 220.294 0.312 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cnoc1 ZINC000616624544 351091793 /nfs/dbraw/zinc/09/17/93/351091793.db2.gz SAPUVCWLFQNLKN-VIFPVBQESA-N 0 0 245.304 0.795 10 0 BCAERN OCCN1CCCCC[C@H]1c1cn[nH]n1 ZINC000616625024 351092727 /nfs/dbraw/zinc/09/27/27/351092727.db2.gz KFXNRXGBHOIMNJ-JTQLQIEISA-N 0 0 210.281 0.714 10 0 BCAERN CC(=O)N1CCCC[C@@H](c2nnc[nH]2)C1 ZINC000616628200 351097435 /nfs/dbraw/zinc/09/74/35/351097435.db2.gz HTXQRDGQDCWBRE-SECBINFHSA-N 0 0 208.265 0.921 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2ccno2)C1 ZINC000616628522 351098548 /nfs/dbraw/zinc/09/85/48/351098548.db2.gz CDTAGHYBLVPSIN-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CC(=O)N1CCC[C@H](S(C)(=O)=O)CC1 ZINC000616628467 351098629 /nfs/dbraw/zinc/09/86/29/351098629.db2.gz LSJLAZIEYYCBDE-VIFPVBQESA-N 0 0 219.306 0.432 10 0 BCAERN CCOC(=O)[C@H]1CN(C(C)=O)CCCO1 ZINC000616654884 351191942 /nfs/dbraw/zinc/19/19/42/351191942.db2.gz LCUJAPWNXHAFSH-SECBINFHSA-N 0 0 215.249 0.187 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1ccncc1 ZINC000616640901 351147801 /nfs/dbraw/zinc/14/78/01/351147801.db2.gz BXULYTLLRHFDKC-SNVBAGLBSA-N 0 0 242.300 0.415 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1ccc(N)cc1 ZINC000616642003 351152043 /nfs/dbraw/zinc/15/20/43/351152043.db2.gz BJAXBSVVTJKUNG-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN NC(=O)c1cccc([C@@H]2COCCN2C(N)=O)c1 ZINC000616642790 351154406 /nfs/dbraw/zinc/15/44/06/351154406.db2.gz WUJXCMLYWNKBSV-JTQLQIEISA-N 0 0 249.270 0.238 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1cccnc1N ZINC000616642782 351154579 /nfs/dbraw/zinc/15/45/79/351154579.db2.gz WNPAJVMYJZKFRK-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2conn2)C1 ZINC000616643184 351155242 /nfs/dbraw/zinc/15/52/42/351155242.db2.gz DIADPFVRQLLKKD-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cc[nH]n2)C1 ZINC000616643547 351156529 /nfs/dbraw/zinc/15/65/29/351156529.db2.gz RYEGGOGWFSFGKB-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2cccnc2)C1 ZINC000616655297 351192814 /nfs/dbraw/zinc/19/28/14/351192814.db2.gz WZDNOFXCEASPEM-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2ccno2)C1 ZINC000616643907 351159209 /nfs/dbraw/zinc/15/92/09/351159209.db2.gz ICNRDMSKUUUODE-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN C[C@@H]1[C@@H](C)[C@H](C)C(=O)N1CC(N)=S ZINC000306850079 351159274 /nfs/dbraw/zinc/15/92/74/351159274.db2.gz OEHRYSBTNBWYIJ-LYFYHCNISA-N 0 0 200.307 0.775 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cnco1 ZINC000616655391 351192991 /nfs/dbraw/zinc/19/29/91/351192991.db2.gz DBRAGUXFDLKKPK-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCCOC[C@H]1c1cncnc1 ZINC000616644719 351162062 /nfs/dbraw/zinc/16/20/62/351162062.db2.gz GYLOTQNXVVTRBN-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN NC(=O)N1CCO[C@H](c2cccc(N)n2)C1 ZINC000616644451 351163524 /nfs/dbraw/zinc/16/35/24/351163524.db2.gz YAAJRMZUVFOJKQ-QMMMGPOBSA-N 0 0 222.248 0.116 10 0 BCAERN Nc1cccc([C@@H]2CN(CCO)CCO2)n1 ZINC000616645507 351167462 /nfs/dbraw/zinc/16/74/62/351167462.db2.gz CWOSVLJIFCJUTE-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccc(CO)cc2)C1 ZINC000616645389 351168086 /nfs/dbraw/zinc/16/80/86/351168086.db2.gz IKMCWKYILPKOLA-LLVKDONJSA-N 0 0 236.271 0.631 10 0 BCAERN OCCN1CCCOC[C@H]1c1cnco1 ZINC000616645550 351168532 /nfs/dbraw/zinc/16/85/32/351168532.db2.gz OTTJMDGYUFHSSN-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCCOC[C@H]1c1ncc[nH]1 ZINC000616645992 351169440 /nfs/dbraw/zinc/16/94/40/351169440.db2.gz REFZJOKHALNBRZ-VIFPVBQESA-N 0 0 211.265 0.165 10 0 BCAERN NC(=O)c1cccc([C@H]2CN(C(N)=O)CCO2)c1 ZINC000616646335 351170708 /nfs/dbraw/zinc/17/07/08/351170708.db2.gz NJCXKERROANNCJ-SNVBAGLBSA-N 0 0 249.270 0.238 10 0 BCAERN OCCN1CCCOC[C@H]1c1ncco1 ZINC000616646565 351171352 /nfs/dbraw/zinc/17/13/52/351171352.db2.gz YKEMJZMTYBNJGA-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN O=C([N-]C[C@@H]1C[NH2+]CCCO1)C(F)(F)F ZINC000306853310 351177278 /nfs/dbraw/zinc/17/72/78/351177278.db2.gz SVOPALTZXOQONJ-LURJTMIESA-N 0 0 226.198 0.043 10 0 BCAERN OCCN1CCCO[C@H](C(F)(F)F)C1 ZINC000616649398 351177732 /nfs/dbraw/zinc/17/77/32/351177732.db2.gz HZYMQPYOEZBOPX-ZETCQYMHSA-N 0 0 213.199 0.632 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1c[nH]cn1 ZINC000616649263 351177892 /nfs/dbraw/zinc/17/78/92/351177892.db2.gz UHORIZBRCFQXFI-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccncn1 ZINC000616649722 351180220 /nfs/dbraw/zinc/18/02/20/351180220.db2.gz XFODKBNYLMVKBQ-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN COC(=O)N1CCCO[C@H](c2cnno2)C1 ZINC000616650941 351180693 /nfs/dbraw/zinc/18/06/93/351180693.db2.gz JDHOPESYNZZTFN-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cccnc2N)C1 ZINC000616650942 351180717 /nfs/dbraw/zinc/18/07/17/351180717.db2.gz MENVGSOMTPUPBB-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2cnco2)C1 ZINC000616651061 351182101 /nfs/dbraw/zinc/18/21/01/351182101.db2.gz OMSGXRBORMCBQZ-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN NC(=O)c1nc(C(F)(F)F)ccc1O ZINC000306857186 351183673 /nfs/dbraw/zinc/18/36/73/351183673.db2.gz ZKQCJQRSXIGDBJ-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CC(C)(C)OC(=O)NCCN1CCN[C@@H](F)C1 ZINC000616653806 351194471 /nfs/dbraw/zinc/19/44/71/351194471.db2.gz KTNVHCVUVDBGPR-SECBINFHSA-N 0 0 247.314 0.712 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2cn[nH]n2)C1 ZINC000616653031 351187296 /nfs/dbraw/zinc/18/72/96/351187296.db2.gz SODVMDCPQXKBND-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cccc(N)n1 ZINC000616637138 351132792 /nfs/dbraw/zinc/13/27/92/351132792.db2.gz UCWWLXMPIVMIJL-SECBINFHSA-N 0 0 236.275 0.377 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ncc[nH]1 ZINC000616637627 351134940 /nfs/dbraw/zinc/13/49/40/351134940.db2.gz ORXATDCWLDPIEX-QMMMGPOBSA-N 0 0 224.264 0.513 10 0 BCAERN O=C(NC[C@@H]1CNC(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398405276 351137427 /nfs/dbraw/zinc/13/74/27/351137427.db2.gz ORXNBYPKTSURIQ-QEYWKRMJSA-N 0 0 222.288 0.285 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ncc[nH]1 ZINC000616639243 351141358 /nfs/dbraw/zinc/14/13/58/351141358.db2.gz IVIZFVXJGYYNFC-SSDOTTSWSA-N 0 0 211.221 0.549 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1CCO ZINC000616639198 351142139 /nfs/dbraw/zinc/14/21/39/351142139.db2.gz HPGFZNPVWMLBRF-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H](O)C1)N1CCOCC1 ZINC000231693115 351143133 /nfs/dbraw/zinc/14/31/33/351143133.db2.gz FYWQTIBYPMPPKV-MNOVXSKESA-N 0 0 242.319 0.579 10 0 BCAERN OCCN1c2ccccc2CC[C@@H]1c1nnn[n-]1 ZINC000616669905 351229363 /nfs/dbraw/zinc/22/93/63/351229363.db2.gz SQCLWRKAKNMILQ-LLVKDONJSA-N 0 0 245.286 0.686 10 0 BCAERN CC(=O)N1c2ccccc2CC[C@@H]1C(N)=O ZINC000616669656 351229811 /nfs/dbraw/zinc/22/98/11/351229811.db2.gz UPXNJOZYWUICQU-LLVKDONJSA-N 0 0 218.256 0.840 10 0 BCAERN CO[C@@H]1CCc2ccccc2N1S(N)(=O)=O ZINC000616670846 351230961 /nfs/dbraw/zinc/23/09/61/351230961.db2.gz ZCBBSZUQHFAGIX-SNVBAGLBSA-N 0 0 242.300 0.615 10 0 BCAERN CN1CC[C@@H](S(N)(=O)=O)c2ccccc21 ZINC000616670958 351231007 /nfs/dbraw/zinc/23/10/07/351231007.db2.gz FJDGVCWZCWFCOB-SNVBAGLBSA-N 0 0 226.301 0.856 10 0 BCAERN NC(=O)N1c2ccccc2CC[C@@H]1CO ZINC000616670118 351231939 /nfs/dbraw/zinc/23/19/39/351231939.db2.gz ZCVDRLYKEPMYCK-SECBINFHSA-N 0 0 206.245 0.879 10 0 BCAERN NC(=O)[C@H]1CCc2ccccc2N1CCO ZINC000616670383 351232504 /nfs/dbraw/zinc/23/25/04/351232504.db2.gz XQLQTBSILPKMRQ-LLVKDONJSA-N 0 0 220.272 0.285 10 0 BCAERN OCCN1CC[C@@H](c2nn[nH]n2)c2ccccc21 ZINC000616673253 351240504 /nfs/dbraw/zinc/24/05/04/351240504.db2.gz TXXFAKITUBWWPO-SNVBAGLBSA-N 0 0 245.286 0.534 10 0 BCAERN CC(C)S(=O)(=O)n1cc(Cl)c(N)n1 ZINC000306861394 351240870 /nfs/dbraw/zinc/24/08/70/351240870.db2.gz GFDGRCGIPPDCHF-UHFFFAOYSA-N 0 0 223.685 0.705 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ncc[nH]2)C1 ZINC000616675403 351243116 /nfs/dbraw/zinc/24/31/16/351243116.db2.gz BCJAUJISYSRUQA-SSDOTTSWSA-N 0 0 211.221 0.549 10 0 BCAERN CN1CCc2ccccc2[C@@H]1S(N)(=O)=O ZINC000616677844 351245364 /nfs/dbraw/zinc/24/53/64/351245364.db2.gz ZFKFDRFQISOONG-JTQLQIEISA-N 0 0 226.301 0.462 10 0 BCAERN CO[C@@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616679990 351246995 /nfs/dbraw/zinc/24/69/95/351246995.db2.gz IYEJXFFVSVSXBU-SECBINFHSA-N 0 0 243.288 0.095 10 0 BCAERN O=C1C=CC(=O)N1CCc1nccs1 ZINC000063134299 351247119 /nfs/dbraw/zinc/24/71/19/351247119.db2.gz JLXAZGPFQKNZRP-UHFFFAOYSA-N 0 0 208.242 0.611 10 0 BCAERN C[C@@H]1CN(S(N)(=O)=O)c2ccccc2N1 ZINC000616680759 351247964 /nfs/dbraw/zinc/24/79/64/351247964.db2.gz OWYCHFGCOHACFM-SSDOTTSWSA-N 0 0 227.289 0.511 10 0 BCAERN CCN1CCc2ccccc2[C@H]1S(N)(=O)=O ZINC000616679099 351249393 /nfs/dbraw/zinc/24/93/93/351249393.db2.gz JYSPQAGGMXSWGT-LLVKDONJSA-N 0 0 240.328 0.852 10 0 BCAERN NC(=O)[C@@H]1c2ccccc2CCN1C(N)=O ZINC000616679178 351250450 /nfs/dbraw/zinc/25/04/50/351250450.db2.gz DSBPXIHFRVJELW-VIFPVBQESA-N 0 0 219.244 0.150 10 0 BCAERN CCN1C[C@H](S(N)(=O)=O)Nc2ccccc21 ZINC000616681991 351252300 /nfs/dbraw/zinc/25/23/00/351252300.db2.gz DFKVAXBURHTANS-JTQLQIEISA-N 0 0 241.316 0.553 10 0 BCAERN CS(=O)(=O)N1c2ccccc2NC[C@H]1CO ZINC000616685203 351254275 /nfs/dbraw/zinc/25/42/75/351254275.db2.gz RGGSPQYAJZPQPZ-QMMMGPOBSA-N 0 0 242.300 0.239 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccon2)C1 ZINC000616654535 351196353 /nfs/dbraw/zinc/19/63/53/351196353.db2.gz HCHIDOLEANZRGN-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CC(=O)N1CCN[C@@H](c2cccc(N)c2)C1 ZINC000616654689 351196713 /nfs/dbraw/zinc/19/67/13/351196713.db2.gz MLKWJXVWOJWIOW-GFCCVEGCSA-N 0 0 219.288 0.762 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616658217 351196736 /nfs/dbraw/zinc/19/67/36/351196736.db2.gz HLGXBOROMPUHJQ-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CCOC(=O)[C@@H]1CCOCCN1C(=O)OC ZINC000616656909 351197040 /nfs/dbraw/zinc/19/70/40/351197040.db2.gz JRJFTUXUDFNZDY-QMMMGPOBSA-N 0 0 231.248 0.407 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1conn1 ZINC000616656869 351197619 /nfs/dbraw/zinc/19/76/19/351197619.db2.gz OZSIRPYIWJFMDT-VIFPVBQESA-N 0 0 211.221 0.380 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1OC(F)(F)F ZINC000616657077 351197621 /nfs/dbraw/zinc/19/76/21/351197621.db2.gz JROCKWOIKSUJBX-YFKPBYRVSA-N 0 0 228.170 0.650 10 0 BCAERN NC(=O)[C@@H]1CCOCCN1Cc1ccccc1 ZINC000616657564 351198943 /nfs/dbraw/zinc/19/89/43/351198943.db2.gz DEXGNIBCFKEMDC-LBPRGKRZSA-N 0 0 234.299 0.763 10 0 BCAERN CCOC(=O)[C@H]1CCOCCN1C(=O)OCC ZINC000616657504 351199144 /nfs/dbraw/zinc/19/91/44/351199144.db2.gz BFMALJDXJSFYKQ-SECBINFHSA-N 0 0 245.275 0.797 10 0 BCAERN COC(=O)N1CCOC[C@H](c2ncco2)C1 ZINC000616657982 351199959 /nfs/dbraw/zinc/19/99/59/351199959.db2.gz HBNLZSAGKHTLOE-MRVPVSSYSA-N 0 0 226.232 0.857 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1conn1 ZINC000616657796 351200016 /nfs/dbraw/zinc/20/00/16/351200016.db2.gz OZSIRPYIWJFMDT-SECBINFHSA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCN[C@@H](c2ccc(CCO)cc2)C1 ZINC000616658178 351200878 /nfs/dbraw/zinc/20/08/78/351200878.db2.gz YEAXZANZKUIIHJ-CQSZACIVSA-N 0 0 248.326 0.714 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cn[nH]c1 ZINC000616656526 351203276 /nfs/dbraw/zinc/20/32/76/351203276.db2.gz CXEWLVGATRPNRS-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)N1CCOC[C@H](C(F)F)C1 ZINC000616659155 351206522 /nfs/dbraw/zinc/20/65/22/351206522.db2.gz OBJWMTPVQCECRJ-ZCFIWIBFSA-N 0 0 209.192 0.966 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2nnc[nH]2)C1 ZINC000616659673 351207876 /nfs/dbraw/zinc/20/78/76/351207876.db2.gz DAASGFDVZIHUNJ-QMMMGPOBSA-N 0 0 240.263 0.377 10 0 BCAERN O=S(=O)(c1ccccc1)[C@H]1CCOCCN1 ZINC000616659753 351207883 /nfs/dbraw/zinc/20/78/83/351207883.db2.gz PBJLAUPCVXDYSA-NSHDSACASA-N 0 0 241.312 0.796 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](C(=O)OC)C1 ZINC000616659797 351207935 /nfs/dbraw/zinc/20/79/35/351207935.db2.gz FTJCTAXEGRDZLD-QMMMGPOBSA-N 0 0 231.248 0.264 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1ccncn1 ZINC000616659712 351208289 /nfs/dbraw/zinc/20/82/89/351208289.db2.gz OFWFHJYWBUXSEP-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(C)[N@@H+]1CCOC[C@H](c2nnn[n-]2)C1 ZINC000616661954 351210523 /nfs/dbraw/zinc/21/05/23/351210523.db2.gz WTXLCJJQOZVRAH-MRVPVSSYSA-N 0 0 211.269 0.024 10 0 BCAERN COC(=O)N1CCO[C@H](n2cccn2)CC1 ZINC000616663396 351215259 /nfs/dbraw/zinc/21/52/59/351215259.db2.gz GUOFGMRDCKFVBL-VIFPVBQESA-N 0 0 225.248 0.870 10 0 BCAERN NC(=O)N1CCOC[C@H](Nc2ccccn2)C1 ZINC000616663270 351215283 /nfs/dbraw/zinc/21/52/83/351215283.db2.gz IVLJZDZCJBZUPT-SECBINFHSA-N 0 0 236.275 0.273 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cnco2)C1 ZINC000616663377 351215627 /nfs/dbraw/zinc/21/56/27/351215627.db2.gz LDJJNHCOWUAOSL-SSDOTTSWSA-N 0 0 211.221 0.169 10 0 BCAERN CC(C)(C)[C@@H]1COCCN(S(N)(=O)=O)C1 ZINC000616663258 351215709 /nfs/dbraw/zinc/21/57/09/351215709.db2.gz MWMPXFVIOFWTSY-QMMMGPOBSA-N 0 0 236.337 0.184 10 0 BCAERN COC(=O)N1CCO[C@@H](C(C)=O)CC1 ZINC000616663990 351216936 /nfs/dbraw/zinc/21/69/36/351216936.db2.gz YXUKKYHRXSNYFJ-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN COC(=O)N1CCO[C@@H](c2nc[nH]n2)CC1 ZINC000616662150 351217314 /nfs/dbraw/zinc/21/73/14/351217314.db2.gz CFWMSXJZNRDTBS-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN CCOC(=O)N1CCO[C@@H](OC)CC1 ZINC000616662259 351217600 /nfs/dbraw/zinc/21/76/00/351217600.db2.gz FPINZLIZCCQNIW-MRVPVSSYSA-N 0 0 203.238 0.838 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cc[nH]n2)C1 ZINC000616662788 351218998 /nfs/dbraw/zinc/21/89/98/351218998.db2.gz FMLNASISQLWRBE-VIFPVBQESA-N 0 0 209.249 0.372 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](c2cnoc2)C1 ZINC000616664475 351219649 /nfs/dbraw/zinc/21/96/49/351219649.db2.gz URKCTGBFBZKOTC-VIFPVBQESA-N 0 0 246.288 0.050 10 0 BCAERN CC(=O)N1CCOC[C@H](c2cnno2)C1 ZINC000616664621 351219762 /nfs/dbraw/zinc/21/97/62/351219762.db2.gz ZWGKNAONENFNEE-MRVPVSSYSA-N 0 0 211.221 0.032 10 0 BCAERN NC(=O)N1CCO[C@@H](Nc2ccccn2)CC1 ZINC000616665172 351221457 /nfs/dbraw/zinc/22/14/57/351221457.db2.gz PSJMUKCQHOOWPX-SNVBAGLBSA-N 0 0 236.275 0.621 10 0 BCAERN CC(=O)N1CCO[C@H](c2cnno2)CC1 ZINC000616665632 351223326 /nfs/dbraw/zinc/22/33/26/351223326.db2.gz PKZNROXXVMJPPJ-QMMMGPOBSA-N 0 0 211.221 0.380 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2c[nH]cn2)CC1 ZINC000616666184 351225517 /nfs/dbraw/zinc/22/55/17/351225517.db2.gz HULQWLVVJLYUGI-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cc[nH]n2)CC1 ZINC000616666441 351226706 /nfs/dbraw/zinc/22/67/06/351226706.db2.gz RWZPOXMLYRCADJ-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccno2)CC1 ZINC000616666761 351227204 /nfs/dbraw/zinc/22/72/04/351227204.db2.gz VCARIKSDUIRWQY-ZETCQYMHSA-N 0 0 211.221 0.517 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cocn2)CC1 ZINC000616666805 351227495 /nfs/dbraw/zinc/22/74/95/351227495.db2.gz XEYBQFQKSZKCQX-VIFPVBQESA-N 0 0 246.288 0.398 10 0 BCAERN C[C@@H](Nc1cc[nH+]cc1C(=O)[O-])[C@H](C)O ZINC000306888993 351296370 /nfs/dbraw/zinc/29/63/70/351296370.db2.gz WWMYQGIGUVSXTM-RQJHMYQMSA-N 0 0 210.233 0.961 10 0 BCAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1[C@@H]1CCOC1 ZINC000306890183 351298114 /nfs/dbraw/zinc/29/81/14/351298114.db2.gz UXQBHEXITHQZTH-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1[C@H]1CCOC1 ZINC000306890184 351298281 /nfs/dbraw/zinc/29/82/81/351298281.db2.gz UXQBHEXITHQZTH-KXUCPTDWSA-N 0 0 213.277 0.960 10 0 BCAERN CC(=O)CC(=O)N[C@@H]1CCS[C@H]1C ZINC000306881521 351280044 /nfs/dbraw/zinc/28/00/44/351280044.db2.gz MBRFXARJAZCICA-JGVFFNPUSA-N 0 0 201.291 0.976 10 0 BCAERN Cn1ccnc1C(=O)C(C)(C)S(C)(=O)=O ZINC000168284393 351367697 /nfs/dbraw/zinc/36/76/97/351367697.db2.gz KCZUFZGIGWSSOY-UHFFFAOYSA-N 0 0 230.289 0.426 10 0 BCAERN [NH3+]Cc1cnc(CC(F)(F)F)[n-]c1=O ZINC000168318411 351376036 /nfs/dbraw/zinc/37/60/36/351376036.db2.gz JKRMJORDSZTURU-UHFFFAOYSA-N 0 0 207.155 0.333 10 0 BCAERN Brc1noc(CN2CCOCC2)n1 ZINC000306966629 351385176 /nfs/dbraw/zinc/38/51/76/351385176.db2.gz OSZBRYNCPRAZFT-UHFFFAOYSA-N 0 0 248.080 0.664 10 0 BCAERN NC(=O)NC(=O)c1ccncc1Br ZINC000306967036 351385625 /nfs/dbraw/zinc/38/56/25/351385625.db2.gz GBVIYAWWWCFRHX-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN COC(=O)c1cn(CCn2ccnc2C)nn1 ZINC000231844008 351406309 /nfs/dbraw/zinc/40/63/09/351406309.db2.gz OQNPVKQKXNXTDC-UHFFFAOYSA-N 0 0 235.247 0.270 10 0 BCAERN C=C(Cl)C(=O)N[C@H]1CC(=O)N(C)C1 ZINC000306981824 351399907 /nfs/dbraw/zinc/39/99/07/351399907.db2.gz IKROPRPMEKTKMC-LURJTMIESA-N 0 0 202.641 0.086 10 0 BCAERN NC(=O)[C@H](O)c1ccc2ncccc2c1 ZINC000069050997 351348077 /nfs/dbraw/zinc/34/80/77/351348077.db2.gz VYYHRTIYVREBIM-SNVBAGLBSA-N 0 0 202.213 0.754 10 0 BCAERN CC(=O)NC1=CCCCN(C(C)=O)C1=O ZINC000207622577 187479455 /nfs/dbraw/zinc/47/94/55/187479455.db2.gz XCKPYDOREJZSCC-UHFFFAOYSA-N 0 0 210.233 0.175 10 0 BCAERN COC(=O)c1cn([C@@H]2CCC[C@@H]2O)nn1 ZINC000231845837 351403700 /nfs/dbraw/zinc/40/37/00/351403700.db2.gz JPZKEEHDUZTHEI-SFYZADRCSA-N 0 0 211.221 0.151 10 0 BCAERN C[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@@H]1CO ZINC000168261590 351355466 /nfs/dbraw/zinc/35/54/66/351355466.db2.gz TZFIUXUVSQMITE-UWVGGRQHSA-N 0 0 245.319 0.410 10 0 BCAERN C[S@@](=O)Nc1n[nH]cc1Br ZINC000306932842 351359123 /nfs/dbraw/zinc/35/91/23/351359123.db2.gz FKBZUNRRSSDKJV-SNVBAGLBSA-N 0 0 224.083 0.878 10 0 BCAERN COC(=O)c1cn(CCc2ccnn2C)nn1 ZINC000231845657 351403984 /nfs/dbraw/zinc/40/39/84/351403984.db2.gz LRXVJYWLSKSINR-UHFFFAOYSA-N 0 0 235.247 0.041 10 0 BCAERN Cc1cc(C)nc(NC(=O)CC(N)=S)n1 ZINC000034956434 351362060 /nfs/dbraw/zinc/36/20/60/351362060.db2.gz YIKUODIIXQVSPP-UHFFFAOYSA-N 0 0 224.289 0.708 10 0 BCAERN CC(C)CNC(=O)[C@@H]1NCCO[C@@H]1C ZINC000307030184 351431839 /nfs/dbraw/zinc/43/18/39/351431839.db2.gz NJBRRJIXHLNBMO-RKDXNWHRSA-N 0 0 200.282 0.136 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)N1CCCCC1 ZINC000307024675 351433885 /nfs/dbraw/zinc/43/38/85/351433885.db2.gz WLBUAYFHCKQZLL-IUCAKERBSA-N 0 0 200.282 0.951 10 0 BCAERN NC1=NC(=O)[C@@H]([C@H]2CCCSC2)O1 ZINC000307025351 351434871 /nfs/dbraw/zinc/43/48/71/351434871.db2.gz HATUVFWXGJRHIH-NTSWFWBYSA-N 0 0 200.263 0.370 10 0 BCAERN Cc1nn(C)cc1C(=O)c1cncn1C ZINC000307039326 351437061 /nfs/dbraw/zinc/43/70/61/351437061.db2.gz QDDAFLOMUIARCI-UHFFFAOYSA-N 0 0 204.233 0.693 10 0 BCAERN CC1(C)SC[C@@H]1NC(=O)[C@@H]1CCO1 ZINC000307039338 351437408 /nfs/dbraw/zinc/43/74/08/351437408.db2.gz QEGZIWGVFOBOKI-BQBZGAKWSA-N 0 0 201.291 0.786 10 0 BCAERN O=S1(=O)CC(Nc2nsnc2Cl)C1 ZINC000307040531 351439268 /nfs/dbraw/zinc/43/92/68/351439268.db2.gz JMAJPRIIUHUDOR-UHFFFAOYSA-N 0 0 239.709 0.400 10 0 BCAERN Nc1cc(Br)cnc1N1CC(O)C1 ZINC000307055159 351454828 /nfs/dbraw/zinc/45/48/28/351454828.db2.gz YLQRPAHWFWRFBF-UHFFFAOYSA-N 0 0 244.092 0.607 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nccc(C(N)=S)n1 ZINC000231915477 351461614 /nfs/dbraw/zinc/46/16/14/351461614.db2.gz XFIPSUBBLRPGGT-FSPLSTOPSA-N 0 0 208.290 0.931 10 0 BCAERN Nc1cccn(Cc2csnn2)c1=O ZINC000307067371 351462339 /nfs/dbraw/zinc/46/23/39/351462339.db2.gz XIRPUBRXLGYUFY-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN COC(=O)c1cn(Cc2cncs2)nn1 ZINC000231846557 351407721 /nfs/dbraw/zinc/40/77/21/351407721.db2.gz NYECNCIBCJMYAI-UHFFFAOYSA-N 0 0 224.245 0.570 10 0 BCAERN C[C@H]1CSCCN1S(=O)(=O)C(F)F ZINC000307001031 351413954 /nfs/dbraw/zinc/41/39/54/351413954.db2.gz BYLZFDJPKXZKRL-YFKPBYRVSA-N 0 0 231.289 0.976 10 0 BCAERN CC(C)(C)OC(=O)NC1CNC(=S)NC1 ZINC000307006146 351415265 /nfs/dbraw/zinc/41/52/65/351415265.db2.gz KOWIYZVYKAGZEC-UHFFFAOYSA-N 0 0 231.321 0.769 10 0 BCAERN Cc1cn(Cc2cnn(C)n2)c(=S)[nH]1 ZINC000307022121 351426375 /nfs/dbraw/zinc/42/63/75/351426375.db2.gz UOSFDMSLJLYWAW-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN Cc1nnsc1C(=O)c1ccn(C)n1 ZINC000231999238 351502031 /nfs/dbraw/zinc/50/20/31/351502031.db2.gz FNMCAEQFWUIVOX-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN Cc1nc([C@@]2(O)CCS(=O)(=O)C2)cs1 ZINC000307148680 351503023 /nfs/dbraw/zinc/50/30/23/351503023.db2.gz QKLJBVLTECLBJG-MRVPVSSYSA-N 0 0 233.314 0.458 10 0 BCAERN CC(C)[S@](=O)Nc1c(N)cnn1C ZINC000307153397 351506748 /nfs/dbraw/zinc/50/67/48/351506748.db2.gz AOOALPQRGNKHOY-ZDUSSCGKSA-N 0 0 202.283 0.486 10 0 BCAERN CC(C)[S@@](=O)Nc1c(N)cnn1C ZINC000307153394 351506763 /nfs/dbraw/zinc/50/67/63/351506763.db2.gz AOOALPQRGNKHOY-CYBMUJFWSA-N 0 0 202.283 0.486 10 0 BCAERN CNC(=S)N1C[C@@H](F)C[C@H]1COC ZINC000307160126 351510446 /nfs/dbraw/zinc/51/04/46/351510446.db2.gz JQTMZJABFOOQKN-BQBZGAKWSA-N 0 0 206.286 0.550 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@H]1[N@@H+]1CCC2(C1)OCCO2 ZINC000307085028 351474310 /nfs/dbraw/zinc/47/43/10/351474310.db2.gz JDJLPLYZSMHJBL-BDAKNGLRSA-N 0 0 227.260 0.298 10 0 BCAERN O=C(N[C@@H]1CCNC(=O)CC1)C(F)(F)F ZINC000307110450 351480965 /nfs/dbraw/zinc/48/09/65/351480965.db2.gz NQBGJAYOYHXQQV-YFKPBYRVSA-N 0 0 224.182 0.334 10 0 BCAERN O=C(N[C@H]1CCNC(=O)CC1)C(F)(F)F ZINC000307110445 351481396 /nfs/dbraw/zinc/48/13/96/351481396.db2.gz NQBGJAYOYHXQQV-RXMQYKEDSA-N 0 0 224.182 0.334 10 0 BCAERN O=[S@](c1ccccc1F)[C@H]1COC[C@H]1O ZINC000307166917 351538354 /nfs/dbraw/zinc/53/83/54/351538354.db2.gz QIPNCDYAALXLQH-UYNUJQBQSA-N 0 0 230.260 0.693 10 0 BCAERN C[S@](=O)C1(CN2CCC(=O)CC2)CCC1 ZINC000307166803 351538493 /nfs/dbraw/zinc/53/84/93/351538493.db2.gz PZLFDVZJGRALDM-HNNXBMFYSA-N 0 0 229.345 0.953 10 0 BCAERN Cc1cc(NC(=O)CC(N)=S)nn1C ZINC000300857787 363067250 /nfs/dbraw/zinc/06/72/50/363067250.db2.gz ILPALZFDUNUDQG-UHFFFAOYSA-N 0 0 212.278 0.343 10 0 BCAERN CCCCCC(=O)N1CCO[C@H](CO)C1 ZINC000088093147 351564143 /nfs/dbraw/zinc/56/41/43/351564143.db2.gz FBFSHKPIWMDFBU-JTQLQIEISA-N 0 0 215.293 0.786 10 0 BCAERN C[C@@](CO)(Nc1ccc(Cl)cc1)C(N)=O ZINC000307211522 351611628 /nfs/dbraw/zinc/61/16/28/351611628.db2.gz SXKJJVBEGKURDN-JTQLQIEISA-N 0 0 228.679 0.988 10 0 BCAERN OCC(CO)Nc1cc(Cl)nc(Cl)n1 ZINC000307195600 351596616 /nfs/dbraw/zinc/59/66/16/351596616.db2.gz MMNZEROOJVKCOY-UHFFFAOYSA-N 0 0 238.074 0.549 10 0 BCAERN Cn1nnc(Br)c1[C@H]1NCCS1 ZINC000307195387 351596715 /nfs/dbraw/zinc/59/67/15/351596715.db2.gz LUERLMNBFOQYGM-LURJTMIESA-N 0 0 249.137 0.913 10 0 BCAERN C[C@H]1CCCN[C@@H]1C(=O)N=S(C)(C)=O ZINC000307198828 351599825 /nfs/dbraw/zinc/59/98/25/351599825.db2.gz VSLRYVQGLXPQMV-YUMQZZPRSA-N 0 0 218.322 0.629 10 0 BCAERN C[C@H](C[S@@](C)=O)Nc1ccc(N)nc1 ZINC000228961914 351602537 /nfs/dbraw/zinc/60/25/37/351602537.db2.gz HUJYTMXAPFYDNX-NXSYQRQQSA-N 0 0 213.306 0.843 10 0 BCAERN O[C@H](C[C@@H](O)C(F)(F)F)[C@H]1CCCO1 ZINC000606304090 351560277 /nfs/dbraw/zinc/56/02/77/351560277.db2.gz OCTASVFCCBICHE-FSDSQADBSA-N 0 0 214.183 0.840 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC(=O)CC2)O1 ZINC000088141409 351660644 /nfs/dbraw/zinc/66/06/44/351660644.db2.gz KJCTTWBIQRDSLN-WPRPVWTQSA-N 0 0 211.261 0.745 10 0 BCAERN CC(C)N1C(=O)O[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000227123260 187496411 /nfs/dbraw/zinc/49/64/11/187496411.db2.gz USFXXPFFDBTXRO-BQBZGAKWSA-N 0 0 219.262 0.013 10 0 BCAERN NC(=O)C1CN(c2nc(Cl)cs2)C1 ZINC000307245934 351751535 /nfs/dbraw/zinc/75/15/35/351751535.db2.gz WWLVFSTXTMEIQK-UHFFFAOYSA-N 0 0 217.681 0.718 10 0 BCAERN COc1ccccc1NC(=O)[C@@H](C)NC(N)=O ZINC000041779614 351737485 /nfs/dbraw/zinc/73/74/85/351737485.db2.gz PYWHPHHTWMNUAU-SSDOTTSWSA-N 0 0 237.259 0.691 10 0 BCAERN CS(=O)(=O)Cc1nccc(Cl)n1 ZINC000052788585 351787834 /nfs/dbraw/zinc/78/78/34/351787834.db2.gz JAMLYKIDLCPFPP-UHFFFAOYSA-N 0 0 206.654 0.675 10 0 BCAERN Cc1nc([C@@H](N)[C@H](C)S(C)(=O)=O)cs1 ZINC000307255747 351789482 /nfs/dbraw/zinc/78/94/82/351789482.db2.gz ZRWNMODQIZHRSR-XNCJUZBTSA-N 0 0 234.346 0.884 10 0 BCAERN CCN(C[C@H]1CCCO1)C(=O)[C@H]1COCCN1 ZINC000088371949 351769832 /nfs/dbraw/zinc/76/98/32/351769832.db2.gz ZJOSGXXLFYRVDK-GHMZBOCLSA-N 0 0 242.319 0.002 10 0 BCAERN Cc1nc([C@H](O)[C@H]2COCCO2)cs1 ZINC000307251930 351772872 /nfs/dbraw/zinc/77/28/72/351772872.db2.gz RBTUOTXCVAZJAG-BDAKNGLRSA-N 0 0 215.274 0.900 10 0 BCAERN Cn1cnc(C(=O)c2csc(CN)n2)c1 ZINC000307251903 351773328 /nfs/dbraw/zinc/77/33/28/351773328.db2.gz RAKGVRQEBPEFBG-UHFFFAOYSA-N 0 0 222.273 0.566 10 0 BCAERN CCC(=O)NC[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000725269266 538101420 /nfs/dbraw/zinc/10/14/20/538101420.db2.gz NXWZWFKSHJWAAU-HTQZYQBOSA-N 0 0 217.265 0.025 10 0 BCAERN CCCC(=O)NC[C@H](O)[C@H]1COC(C)(C)O1 ZINC000725269320 538101468 /nfs/dbraw/zinc/10/14/68/538101468.db2.gz QULFTCYFWBHADU-DTWKUNHWSA-N 0 0 231.292 0.415 10 0 BCAERN C[S@@](N)(=O)=Nc1sccc1C(N)=O ZINC000404723076 351947666 /nfs/dbraw/zinc/94/76/66/351947666.db2.gz OJGCTSUVVBVIET-ZDUSSCGKSA-N 0 0 219.291 0.450 10 0 BCAERN Cc1ncsc1[C@H](O)c1cn(C)nn1 ZINC000307305390 351932646 /nfs/dbraw/zinc/93/26/46/351932646.db2.gz XKJBNRDYRWIFGE-SSDOTTSWSA-N 0 0 210.262 0.662 10 0 BCAERN CNC(=O)c1c(N)nsc1N1CCC1 ZINC000307292882 351905270 /nfs/dbraw/zinc/90/52/70/351905270.db2.gz CVOJOGUHTAFXSQ-UHFFFAOYSA-N 0 0 212.278 0.295 10 0 BCAERN C[C@H](C[NH3+])Nc1ncc(Cl)c(=O)[n-]1 ZINC000307319104 351991667 /nfs/dbraw/zinc/99/16/67/351991667.db2.gz RVIVTWRXHYNFGT-SCSAIBSYSA-N 0 0 202.645 0.595 10 0 BCAERN Cn1cc([C@@H]2CCN(C(=O)[C@H]3CCOC3)C2)cn1 ZINC000116122343 180666554 /nfs/dbraw/zinc/66/65/54/180666554.db2.gz ZIOYWURKWNISBB-MNOVXSKESA-N 0 0 249.314 0.773 10 0 BCAERN C[S@](N)(=O)=Nc1ccc(Cl)nn1 ZINC000404754745 352046739 /nfs/dbraw/zinc/04/67/39/352046739.db2.gz KDTKYVKNMULXLV-GFCCVEGCSA-N 0 0 206.658 0.733 10 0 BCAERN C[C@H]1SCC[C@H]1Nc1ncnc(N)n1 ZINC000307341700 352091785 /nfs/dbraw/zinc/09/17/85/352091785.db2.gz AFSZZROJKOVNBR-PHDIDXHHSA-N 0 0 211.294 0.760 10 0 BCAERN C[C@@H]1CN[C@@]2(CCS(=O)(=O)[C@@H]2C)S1 ZINC000307345998 352098903 /nfs/dbraw/zinc/09/89/03/352098903.db2.gz LFSSYHHMCOHIKC-PRJMDXOYSA-N 0 0 221.347 0.615 10 0 BCAERN CC[NH2+][C@@H](C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000638279537 352115407 /nfs/dbraw/zinc/11/54/07/352115407.db2.gz SLOUWWRUOCUJAI-DTWKUNHWSA-N 0 0 216.325 0.508 10 0 BCAERN COc1cc(N2CCC(=O)CC2)nn1C ZINC000300901706 363115218 /nfs/dbraw/zinc/11/52/18/363115218.db2.gz CYUXQIFIYOFNRB-UHFFFAOYSA-N 0 0 209.249 0.598 10 0 BCAERN CC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O ZINC000204071543 363108723 /nfs/dbraw/zinc/10/87/23/363108723.db2.gz LLSKZGUHVWJKMX-MRVPVSSYSA-N 0 0 242.275 0.311 10 0 BCAERN CCC[C@H](CNC(=O)[C@@H]1COCCN1)OCC ZINC000638458300 352269363 /nfs/dbraw/zinc/26/93/63/352269363.db2.gz QWTCWYXLNUZUHW-MNOVXSKESA-N 0 0 244.335 0.296 10 0 BCAERN COC(=O)[C@H](CNC(=O)OC(C)(C)C)NO ZINC000300933690 363169624 /nfs/dbraw/zinc/16/96/24/363169624.db2.gz DDKQMMSFPKLKRG-LURJTMIESA-N 0 0 234.252 0.032 10 0 BCAERN CCc1nc(C)cc(SC[C@@H](O)CO)n1 ZINC000288471395 363171958 /nfs/dbraw/zinc/17/19/58/363171958.db2.gz QMGVAYMWHFGSFF-QMMMGPOBSA-N 0 0 228.317 0.793 10 0 BCAERN OCc1ccnc(N2C[C@@H]3CC[C@H](O)C[C@H]3C2)n1 ZINC000425287475 191177766 /nfs/dbraw/zinc/17/77/66/191177766.db2.gz RYLJDHCSDOETBG-NHCYSSNCSA-N 0 0 249.314 0.566 10 0 BCAERN CSc1cnc(N[C@H]2C[C@@H]2CO)nc1 ZINC000307359696 352342953 /nfs/dbraw/zinc/34/29/53/352342953.db2.gz FNMBNSPLUIZJEK-SVRRBLITSA-N 0 0 211.290 0.991 10 0 BCAERN COC(=O)CN[C@H]1CCC[C@@]23C[C@@H](CO2)[C@H]13 ZINC000725270848 538102847 /nfs/dbraw/zinc/10/28/47/538102847.db2.gz FQUYYODQOCTOMV-XPXLGCRWSA-N 0 0 225.288 0.707 10 0 BCAERN CNc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000638562384 352386973 /nfs/dbraw/zinc/38/69/73/352386973.db2.gz COSSZAINUDNKSW-QMMMGPOBSA-N 0 0 233.271 0.803 10 0 BCAERN CCCCCCNC(=O)n1ccc(=O)[nH]c1=O ZINC000095590647 168667591 /nfs/dbraw/zinc/66/75/91/168667591.db2.gz URIQHRVESCIELP-UHFFFAOYSA-N 0 0 239.275 0.675 10 0 BCAERN O=C(NCC[C@H]1CC=CCC1)[C@@H]1COCCN1 ZINC000638597732 352428421 /nfs/dbraw/zinc/42/84/21/352428421.db2.gz AEHZNNHKBUOCPG-RYUDHWBXSA-N 0 0 238.331 0.837 10 0 BCAERN O=C(NCC[C@H]1CC=CCC1)[C@H]1COCCN1 ZINC000638597731 352428512 /nfs/dbraw/zinc/42/85/12/352428512.db2.gz AEHZNNHKBUOCPG-NWDGAFQWSA-N 0 0 238.331 0.837 10 0 BCAERN CCNC(=O)[C@@H]1Cn2c(nnc2C(C)C)CN1 ZINC000725271503 538103409 /nfs/dbraw/zinc/10/34/09/538103409.db2.gz NWFQGUYIMUUWJE-QMMMGPOBSA-N 0 0 237.307 0.009 10 0 BCAERN CS[C@H](C)C(=O)NC1=CCC(=O)N1 ZINC000307362103 352444469 /nfs/dbraw/zinc/44/44/69/352444469.db2.gz IJJDVCHFKACIDB-RXMQYKEDSA-N 0 0 200.263 0.215 10 0 BCAERN NC(=O)[C@@H](N)c1cccc(O)c1Cl ZINC000307380174 352477474 /nfs/dbraw/zinc/47/74/74/352477474.db2.gz FGWGQWKJDNSDBQ-ZETCQYMHSA-N 0 0 200.625 0.531 10 0 BCAERN O=C([O-])C1C[NH+]([C@H]2CCC[C@@]34C[C@@H](CO3)[C@@H]24)C1 ZINC000725271926 538103577 /nfs/dbraw/zinc/10/35/77/538103577.db2.gz WACSMYAVTCFCCS-DJFWLOJKSA-N 0 0 237.299 0.960 10 0 BCAERN C[C@H](N[C@@H]1CCOC1=O)C(=O)N1CCCCC1 ZINC000040176509 352481799 /nfs/dbraw/zinc/48/17/99/352481799.db2.gz QIIWGRBBPXVLFG-VHSXEESVSA-N 0 0 240.303 0.293 10 0 BCAERN COC(=O)/C=C/N1CCC[C@]12CCOC2 ZINC000307386508 352543788 /nfs/dbraw/zinc/54/37/88/352543788.db2.gz KHQAZRRMVFNXCJ-CGAJTASUSA-N 0 0 211.261 0.928 10 0 BCAERN CCc1cnc([C@@H]2NC(=O)[C@@H](C)N2)s1 ZINC000307386930 352547497 /nfs/dbraw/zinc/54/74/97/352547497.db2.gz BWSUQBZPJPGNTM-VDTYLAMSSA-N 0 0 211.290 0.812 10 0 BCAERN CCOC(=O)C(F)(F)Cn1cc(C(C)=O)nn1 ZINC000725272497 538104060 /nfs/dbraw/zinc/10/40/60/538104060.db2.gz MVDZAARSFWDWNT-UHFFFAOYSA-N 0 0 247.201 0.679 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CCO[C@H]2C ZINC000300032828 352553174 /nfs/dbraw/zinc/55/31/74/352553174.db2.gz WEPSXKPXPPDXQD-ARDNSNSESA-N 0 0 206.625 0.672 10 0 BCAERN Cc1cc(C(=O)N2CCCC(=O)C2)no1 ZINC000133827502 352586419 /nfs/dbraw/zinc/58/64/19/352586419.db2.gz DIXLYSXVHKNLJD-UHFFFAOYSA-N 0 0 208.217 0.788 10 0 BCAERN CN(C)c1ccc(N)cc1C(=O)N1CCOCC1 ZINC000039295845 352587185 /nfs/dbraw/zinc/58/71/85/352587185.db2.gz DMZMKXJCGHJUBE-UHFFFAOYSA-N 0 0 249.314 0.807 10 0 BCAERN Clc1cccc(NCCc2nn[nH]n2)n1 ZINC000307449289 352602875 /nfs/dbraw/zinc/60/28/75/352602875.db2.gz MPJTYRBXWRUPPB-UHFFFAOYSA-N 0 0 224.655 0.903 10 0 BCAERN O=S1CCC(Nc2cnns2)CC1 ZINC000232290798 352606774 /nfs/dbraw/zinc/60/67/74/352606774.db2.gz RGUBCPHYWIRBAB-UHFFFAOYSA-N 0 0 217.319 0.861 10 0 BCAERN O=C1N[C@H]2COC[C@@H]2C(=O)N1Cc1ccccc1 ZINC000232305241 352611200 /nfs/dbraw/zinc/61/12/00/352611200.db2.gz CNNVAKBXJGTZOF-QWRGUYRKSA-N 0 0 246.266 0.753 10 0 BCAERN Cn1nc(N)n(Cc2ccccc2)c1=O ZINC000232309040 352614600 /nfs/dbraw/zinc/61/46/00/352614600.db2.gz UXDLDAVWUMMYLT-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN O[C@]1(C(F)(F)F)CCN(C[C@@H]2CO2)C1 ZINC000307467509 352616676 /nfs/dbraw/zinc/61/66/76/352616676.db2.gz LFHJYZABMZTNIN-RNFRBKRXSA-N 0 0 211.183 0.384 10 0 BCAERN O=C(c1cncc(Cl)n1)N1CC[C@@H](O)C1 ZINC000232245577 352575226 /nfs/dbraw/zinc/57/52/26/352575226.db2.gz NQZBSAAXKJSLLZ-ZCFIWIBFSA-N 0 0 227.651 0.337 10 0 BCAERN Cn1nncc1-n1cc(Br)c(N)n1 ZINC000300961046 352580726 /nfs/dbraw/zinc/58/07/26/352580726.db2.gz PMMDXEFBPIPAKU-UHFFFAOYSA-N 0 0 243.068 0.346 10 0 BCAERN CC(=O)c1cnn(C[C@H]2CCC(=O)N2)c1 ZINC000307535729 352640698 /nfs/dbraw/zinc/64/06/98/352640698.db2.gz NOXSMFZENOWMOU-SECBINFHSA-N 0 0 207.233 0.364 10 0 BCAERN Cc1cnc(Cl)nc1NC1CS(=O)(=O)C1 ZINC000307536570 352641903 /nfs/dbraw/zinc/64/19/03/352641903.db2.gz PRMBQOOSYQFYSK-UHFFFAOYSA-N 0 0 247.707 0.647 10 0 BCAERN OC[C@@H]1CCCC2(COCCOC2)O1 ZINC000307536791 352642698 /nfs/dbraw/zinc/64/26/98/352642698.db2.gz SYYLINGEIOJZIU-VIFPVBQESA-N 0 0 202.250 0.333 10 0 BCAERN C[C@H]1CCN(c2n[nH]c(N)n2)CCS1 ZINC000307538654 352643436 /nfs/dbraw/zinc/64/34/36/352643436.db2.gz SGWQGKPDUWXKEC-LURJTMIESA-N 0 0 213.310 0.719 10 0 BCAERN O=C(CN1CCCN1)Nc1nccs1 ZINC000307541029 352645019 /nfs/dbraw/zinc/64/50/19/352645019.db2.gz ROSBJSHGBCVKRZ-UHFFFAOYSA-N 0 0 212.278 0.292 10 0 BCAERN O=C1CC[C@@H](N2CCC[S@@](=O)CC2)C1 ZINC000307542520 352646052 /nfs/dbraw/zinc/64/60/52/352646052.db2.gz QFYJTRKQAOCRFH-YMTOWFKASA-N 0 0 215.318 0.562 10 0 BCAERN CC(C)(O)C[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070501883 187769146 /nfs/dbraw/zinc/76/91/46/187769146.db2.gz PNIGAOPMQVRSKP-RKDXNWHRSA-N 0 0 215.293 0.990 10 0 BCAERN CCNc1cccc(NS(N)(=O)=O)c1 ZINC000037130909 187769247 /nfs/dbraw/zinc/76/92/47/187769247.db2.gz LACRFUPOLAJDAT-UHFFFAOYSA-N 0 0 215.278 0.734 10 0 BCAERN Cn1nncc1CNc1ncc(N)s1 ZINC000307589029 352661227 /nfs/dbraw/zinc/66/12/27/352661227.db2.gz ZEHAVTLDKINJBR-UHFFFAOYSA-N 0 0 210.266 0.466 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)NC(C)(C)CC ZINC000049372393 187779717 /nfs/dbraw/zinc/77/97/17/187779717.db2.gz RSFOPONNTSIKRC-SECBINFHSA-N 0 0 244.335 0.832 10 0 BCAERN COc1ccc(C[C@H]2CC(=O)NC2=O)cc1OC ZINC000057956597 187783056 /nfs/dbraw/zinc/78/30/56/187783056.db2.gz HZFIFJLKJCWJEJ-VIFPVBQESA-N 0 0 249.266 0.909 10 0 BCAERN O=C1CSC([C@@H]2CCS(=O)(=O)C2)=N1 ZINC000307527077 352634728 /nfs/dbraw/zinc/63/47/28/352634728.db2.gz KFOFDAVGNHCAAR-RXMQYKEDSA-N 0 0 219.287 0.751 10 0 BCAERN Cn1nnnc1S[C@@H]1CCC[C@]1(C)O ZINC000307521274 352635334 /nfs/dbraw/zinc/63/53/34/352635334.db2.gz UORASWYZMZKWQY-SVRRBLITSA-N 0 0 214.294 0.606 10 0 BCAERN Nc1cc([C@H]([NH3+])C(=O)[O-])c(F)cc1F ZINC000072191195 187788565 /nfs/dbraw/zinc/78/85/65/187788565.db2.gz OSKZUYFZSLISNR-ZETCQYMHSA-N 0 0 202.160 0.631 10 0 BCAERN CCN1C(=O)[C@@H](C)N[C@@]12CCSC2 ZINC000307531755 352638315 /nfs/dbraw/zinc/63/83/15/352638315.db2.gz XUPFPWMYVMGGRT-APPZFPTMSA-N 0 0 200.307 0.660 10 0 BCAERN CNc1cc(C(=O)N2CCNC(=O)[C@H]2C)ccn1 ZINC000104136751 187804473 /nfs/dbraw/zinc/80/44/73/187804473.db2.gz UJVQSDASDSPHCU-MRVPVSSYSA-N 0 0 248.286 0.084 10 0 BCAERN Cn1cnc([C@H](O)c2cnc(N)s2)c1 ZINC000307632044 352725318 /nfs/dbraw/zinc/72/53/18/352725318.db2.gz AJZDRMJKMQQMPZ-ZETCQYMHSA-N 0 0 210.262 0.541 10 0 BCAERN O=C(NC1CCSCC1)[C@@H]1CCO1 ZINC000307659901 352745288 /nfs/dbraw/zinc/74/52/88/352745288.db2.gz CRXICABNANKLCL-QMMMGPOBSA-N 0 0 201.291 0.787 10 0 BCAERN O=C1CN=C(c2cncc(Br)c2)N1 ZINC000232485317 352746967 /nfs/dbraw/zinc/74/69/67/352746967.db2.gz NHGQTSKRQDXZJV-UHFFFAOYSA-N 0 0 240.060 0.721 10 0 BCAERN C[C@@H]1C[C@@H]([NH+]2CC(CC(=O)[O-])C2)[C@H](C)O1 ZINC000307669774 352749417 /nfs/dbraw/zinc/74/94/17/352749417.db2.gz SXCLHQPNVYAXEE-KHQFGBGNSA-N 0 0 213.277 0.959 10 0 BCAERN CC(C)n1ccc(NC(=O)[C@H]2CNC(=O)C2)n1 ZINC000280447030 187854550 /nfs/dbraw/zinc/85/45/50/187854550.db2.gz KPPHTHOTNXGWEP-MRVPVSSYSA-N 0 0 236.275 0.539 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1(C)C ZINC000307690989 352935498 /nfs/dbraw/zinc/93/54/98/352935498.db2.gz NYSDUWJDJOMVQD-SFYZADRCSA-N 0 0 201.266 0.695 10 0 BCAERN CNS(=O)(=O)Nc1cccc(Cl)n1 ZINC000161155363 363199984 /nfs/dbraw/zinc/19/99/84/363199984.db2.gz IMTHPMYZNBJLCU-UHFFFAOYSA-N 0 0 221.669 0.611 10 0 BCAERN O=C(NC[C@H]1CCCC12CC2)[C@@H]1COCCN1 ZINC000638804142 352978352 /nfs/dbraw/zinc/97/83/52/352978352.db2.gz DGGSYONTZHCEAD-MNOVXSKESA-N 0 0 238.331 0.671 10 0 BCAERN Cn1ncc(Cl)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000015936568 180818999 /nfs/dbraw/zinc/81/89/99/180818999.db2.gz VNTFKTZOEBHEMT-RXMQYKEDSA-N 0 0 203.629 0.028 10 0 BCAERN Cn1c(Cl)cnc1[C@H]1COC(=N)N1 ZINC000300954386 363199952 /nfs/dbraw/zinc/19/99/52/363199952.db2.gz FREKVDBAZHZLCX-SCSAIBSYSA-N 0 0 200.629 0.460 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@H](C)[C@@H](C2CCC2)N1 ZINC000306485760 353018989 /nfs/dbraw/zinc/01/89/89/353018989.db2.gz HXTXRFOVJNGMSV-MRTMQBJTSA-N 0 0 217.334 0.950 10 0 BCAERN CCn1ccn(Cc2cnns2)c1=O ZINC000306549270 353023816 /nfs/dbraw/zinc/02/38/16/353023816.db2.gz DFUHGULKMUQBDY-UHFFFAOYSA-N 0 0 210.262 0.570 10 0 BCAERN CSC(C)(C)[C@H](N)c1nnn(C)n1 ZINC000306558934 353024969 /nfs/dbraw/zinc/02/49/69/353024969.db2.gz KYWJMVDOXWCLOW-RXMQYKEDSA-N 0 0 201.299 0.352 10 0 BCAERN CC1(C)CN(S(N)(=O)=O)[C@H]1C1CC1 ZINC000306656545 353031961 /nfs/dbraw/zinc/03/19/61/353031961.db2.gz HDMYUURDTIWLEX-ZETCQYMHSA-N 0 0 204.295 0.310 10 0 BCAERN CC1(C)OCC[C@H]1N1CCC(=O)CC1=O ZINC000306209045 352994760 /nfs/dbraw/zinc/99/47/60/352994760.db2.gz HRPDSWBFIZFJBE-SECBINFHSA-N 0 0 211.261 0.745 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CCN(C)CC1(C)C ZINC000306299826 353002532 /nfs/dbraw/zinc/00/25/32/353002532.db2.gz FJYGDTHUJDHFPK-MRVPVSSYSA-N 0 0 200.282 0.486 10 0 BCAERN CNC(=S)N1CCC(F)(F)[C@@H](O)C1 ZINC000306428872 353013435 /nfs/dbraw/zinc/01/34/35/353013435.db2.gz NNCYCRIFLRZMBP-YFKPBYRVSA-N 0 0 210.249 0.193 10 0 BCAERN C[C@H]1OCCN[C@H]1C(=O)NC(C)(C)C ZINC000307167137 353058778 /nfs/dbraw/zinc/05/87/78/353058778.db2.gz QSZRBUMPUICNFY-HTQZYQBOSA-N 0 0 200.282 0.278 10 0 BCAERN OC[C@@]1(Nc2nccs2)CCOC1 ZINC000306906692 353045005 /nfs/dbraw/zinc/04/50/05/353045005.db2.gz ZRVUJTXWDZCDRU-QMMMGPOBSA-N 0 0 200.263 0.706 10 0 BCAERN Cn1ncc(C(=O)c2cccc(N)c2)n1 ZINC000307426520 353076047 /nfs/dbraw/zinc/07/60/47/353076047.db2.gz QGYWUEFTCZFPBD-UHFFFAOYSA-N 0 0 202.217 0.628 10 0 BCAERN CN(C)c1cc(Br)nc(N)n1 ZINC000307143535 353057498 /nfs/dbraw/zinc/05/74/98/353057498.db2.gz GOHPLRDEOLWZFR-UHFFFAOYSA-N 0 0 217.070 0.887 10 0 BCAERN Cc1cc([C@H](NN)c2cn[nH]n2)sn1 ZINC000307713187 353107037 /nfs/dbraw/zinc/10/70/37/353107037.db2.gz ZRNGLEWWJXYMHH-SSDOTTSWSA-N 0 0 210.266 0.122 10 0 BCAERN O=S1(=O)CC[C@@H](Cc2ccccc2)N1 ZINC000208226635 538107962 /nfs/dbraw/zinc/10/79/62/538107962.db2.gz HTUVCZTVVPLXQK-JTQLQIEISA-N 0 0 211.286 0.921 10 0 BCAERN C=C(Cl)C(=O)NC1CN(C(C)C)C1 ZINC000307505849 353080158 /nfs/dbraw/zinc/08/01/58/353080158.db2.gz QOBJPLURSJBIAY-UHFFFAOYSA-N 0 0 202.685 0.948 10 0 BCAERN C[C@H]1COCCN1C(=O)C(=O)NC1CCCC1 ZINC000334413700 353095635 /nfs/dbraw/zinc/09/56/35/353095635.db2.gz OGSODMUAJWRXEH-VIFPVBQESA-N 0 0 240.303 0.293 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1CC[S@@](=O)C1 ZINC000307746680 353099252 /nfs/dbraw/zinc/09/92/52/353099252.db2.gz WBSGDQXTLURLHJ-OLZXVPHOSA-N 0 0 211.233 0.279 10 0 BCAERN COCc1nc(Cl)cc(-n2cncn2)n1 ZINC000160055228 353124226 /nfs/dbraw/zinc/12/42/26/353124226.db2.gz NBQDOXHQCRMVGG-UHFFFAOYSA-N 0 0 225.639 0.857 10 0 BCAERN O[C@@H]1CN(c2csc(Cl)n2)C[C@H]1O ZINC000307746428 353125610 /nfs/dbraw/zinc/12/56/10/353125610.db2.gz VIJQLFMNNKQLTD-RFZPGFLSSA-N 0 0 220.681 0.338 10 0 BCAERN Cc1ccc(OS(N)(=O)=O)cc1F ZINC000307746264 353125660 /nfs/dbraw/zinc/12/56/60/353125660.db2.gz UYVMULIVQPJPFS-UHFFFAOYSA-N 0 0 205.210 0.716 10 0 BCAERN Nc1nccnc1C(=O)OC(F)(F)F ZINC000307757180 353131141 /nfs/dbraw/zinc/13/11/41/353131141.db2.gz KEMFPXPYTQEOFC-UHFFFAOYSA-N 0 0 207.111 0.735 10 0 BCAERN CC(C)S(=O)(=O)Nc1ncccc1O ZINC000129455705 353131947 /nfs/dbraw/zinc/13/19/47/353131947.db2.gz WYEFZDAWDVRGOL-UHFFFAOYSA-N 0 0 216.262 0.937 10 0 BCAERN CC(=O)CNC(=O)c1c(O)cccc1F ZINC000232568983 353134628 /nfs/dbraw/zinc/13/46/28/353134628.db2.gz YSUZOHNBRVNSFM-UHFFFAOYSA-N 0 0 211.192 0.850 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1[C@H](C)CCC[C@@H]1CN ZINC000252181250 363205002 /nfs/dbraw/zinc/20/50/02/363205002.db2.gz QBNQVLFHFXHDSQ-IWSPIJDZSA-N 0 0 200.282 0.661 10 0 BCAERN CC(=O)NC1CN(C(=O)c2cc(C)ccc2O)C1 ZINC000191498195 188081525 /nfs/dbraw/zinc/08/15/25/188081525.db2.gz ZOGZCMOHAOBNPX-UHFFFAOYSA-N 0 0 248.282 0.661 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@@H](NN)C1 ZINC000041702129 188084637 /nfs/dbraw/zinc/08/46/37/188084637.db2.gz CEZFVNQLHGIYJN-MRVPVSSYSA-N 0 0 215.297 0.849 10 0 BCAERN COC(=O)Cn1ccc(C2CC2)cc1=O ZINC000536959178 323970981 /nfs/dbraw/zinc/97/09/81/323970981.db2.gz LOEXOYVSAOKOAY-UHFFFAOYSA-N 0 0 207.229 0.899 10 0 BCAERN Cn1nnc(CO)c1Cc1cccs1 ZINC000062298439 180860471 /nfs/dbraw/zinc/86/04/71/180860471.db2.gz BCFPITZLAXDKCH-UHFFFAOYSA-N 0 0 209.274 0.960 10 0 BCAERN CC1(c2ccccc2)C(=O)NC(=O)NC1=O ZINC000004217285 188102149 /nfs/dbraw/zinc/10/21/49/188102149.db2.gz LSAOZCAKUIANSQ-UHFFFAOYSA-N 0 0 218.212 0.310 10 0 in-vivo BCAERN CC(C)(C)OC(=O)N[C@H]1CCC[NH2+][C@H]1C(=O)[O-] ZINC000006022881 188102716 /nfs/dbraw/zinc/10/27/16/188102716.db2.gz HOLNCBNWYPBBFQ-JGVFFNPUSA-N 0 0 244.291 0.716 10 0 BCAERN CC[C@@H](C)OCn1cc(N)c(=O)[nH]c1=O ZINC000309014005 538110025 /nfs/dbraw/zinc/11/00/25/538110025.db2.gz QHAKUSLTIFQMDZ-ZCFIWIBFSA-N 0 0 213.237 0.304 10 0 BCAERN C[N@H+](CCn1cc(C(=O)[O-])nn1)C1CCCC1 ZINC000037092945 188113639 /nfs/dbraw/zinc/11/36/39/188113639.db2.gz HTJSHWOPTXVPMT-UHFFFAOYSA-N 0 0 238.291 0.851 10 0 BCAERN CCC(=O)NC1CCN(C(=O)CC(C)=O)CC1 ZINC000037839370 188115282 /nfs/dbraw/zinc/11/52/82/188115282.db2.gz LUAMLISVIAZTBQ-UHFFFAOYSA-N 0 0 240.303 0.483 10 0 BCAERN COc1ccncc1[C@H](O)c1cn[nH]c1 ZINC000309035065 538110195 /nfs/dbraw/zinc/11/01/95/538110195.db2.gz FKWJNLFGFBKUJN-SNVBAGLBSA-N 0 0 205.217 0.895 10 0 BCAERN CN1CC[NH2+][C@@H](c2cccc(C(=O)[O-])c2)C1 ZINC000076187745 188116726 /nfs/dbraw/zinc/11/67/26/188116726.db2.gz CHUBKLQAWPTEEK-LLVKDONJSA-N 0 0 220.272 0.961 10 0 BCAERN c1cnc(C2=NO[C@H]3NCCCC=C23)cn1 ZINC000038805241 188117631 /nfs/dbraw/zinc/11/76/31/188117631.db2.gz WZNCNVTZCNUUQD-LLVKDONJSA-N 0 0 216.244 0.847 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)C1([NH3+])CCCC1 ZINC000040483424 188118676 /nfs/dbraw/zinc/11/86/76/188118676.db2.gz IVPSRMVRLNKMLN-UHFFFAOYSA-N 0 0 228.292 0.580 10 0 BCAERN CC(=O)N1CCC(C[C@@H]([NH3+])C(=O)[O-])CC1 ZINC000082371096 188119242 /nfs/dbraw/zinc/11/92/42/188119242.db2.gz CTTCRGUMQLDLLI-SECBINFHSA-N 0 0 214.265 0.047 10 0 BCAERN CCOC(OCC)[C@H](C)C(=O)C(=O)OC ZINC000122018476 538110433 /nfs/dbraw/zinc/11/04/33/538110433.db2.gz IQPZDZWIBFWSPH-SSDOTTSWSA-N 0 0 218.249 0.764 10 0 BCAERN CCCn1ncnc1[C@H](O)c1cn[nH]c1 ZINC000309108185 538110440 /nfs/dbraw/zinc/11/04/40/538110440.db2.gz NAAAXAWCXNVNEB-MRVPVSSYSA-N 0 0 207.237 0.493 10 0 BCAERN CC(=O)N1CCCN(c2ccc(N)nc2)CC1 ZINC000042614783 188120505 /nfs/dbraw/zinc/12/05/05/188120505.db2.gz FZGMQSXJVUJOGP-UHFFFAOYSA-N 0 0 234.303 0.722 10 0 BCAERN CC(C)(Nc1nsnc1Cl)C(N)=O ZINC000045112778 188124045 /nfs/dbraw/zinc/12/40/45/188124045.db2.gz QHGCBQHICMHZOL-UHFFFAOYSA-N 0 0 220.685 0.867 10 0 BCAERN CC(=O)NCC(=O)Nc1ccccc1[C@H](C)O ZINC000049549684 188125082 /nfs/dbraw/zinc/12/50/82/188125082.db2.gz IXKUEKANQPCDOW-QMMMGPOBSA-N 0 0 236.271 0.815 10 0 BCAERN CN(C(=O)Cn1cc(N)ccc1=O)C1CC1 ZINC000049305414 188125127 /nfs/dbraw/zinc/12/51/27/188125127.db2.gz XBTLJCRTISRQIT-UHFFFAOYSA-N 0 0 221.260 0.051 10 0 BCAERN CCOC(CC(=O)C(OC)OC)OCC ZINC000122011112 538110487 /nfs/dbraw/zinc/11/04/87/538110487.db2.gz BPCXEBCOLUJJGL-UHFFFAOYSA-N 0 0 220.265 0.964 10 0 BCAERN CCCn1ccnc(N2CCC[C@@H]2CO)c1=O ZINC000061769429 188128388 /nfs/dbraw/zinc/12/83/88/188128388.db2.gz OWCPFWXMEJNDQK-SNVBAGLBSA-N 0 0 237.303 0.614 10 0 BCAERN COc1ccc2[nH]c(=O)cc(NN)c2c1 ZINC000090613140 188129813 /nfs/dbraw/zinc/12/98/13/188129813.db2.gz LOVYEWZAELGTAT-UHFFFAOYSA-N 0 0 205.217 0.822 10 0 BCAERN CC(C)(C)OC(=O)C1CCN(N)CC1 ZINC000071186576 188130082 /nfs/dbraw/zinc/13/00/82/188130082.db2.gz BTYHAYZTYOWFQL-UHFFFAOYSA-N 0 0 200.282 0.914 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070577012 188130537 /nfs/dbraw/zinc/13/05/37/188130537.db2.gz RCBONPNNILXFJL-GUBZILKMSA-N 0 0 242.319 0.729 10 0 BCAERN Cn1ncc(Br)c1C(N)=S ZINC000075851970 188133661 /nfs/dbraw/zinc/13/36/61/188133661.db2.gz LDERJPORGUCTJI-UHFFFAOYSA-N 0 0 220.095 0.817 10 0 BCAERN COc1ccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])cc1C ZINC000082360870 188138111 /nfs/dbraw/zinc/13/81/11/188138111.db2.gz BRMVGWDPJIJYDS-VHSXEESVSA-N 0 0 225.244 0.449 10 0 BCAERN CC(C)C[C@H](NC(=O)[C@@H]1C[NH2+]C[C@H]1C)C(=O)[O-] ZINC000111270305 188152808 /nfs/dbraw/zinc/15/28/08/188152808.db2.gz ZRTUBAQKGQNXHV-BBBLOLIVSA-N 0 0 242.319 0.457 10 0 BCAERN C[C@H](CC1CCC1)NC(=O)[C@@H]1COCCN1 ZINC000638996506 353233028 /nfs/dbraw/zinc/23/30/28/353233028.db2.gz MMYRPPWNWJLDFS-KOLCDFICSA-N 0 0 226.320 0.670 10 0 BCAERN Nc1cccn(C[C@H]2CCCCO2)c1=O ZINC000050445598 188154277 /nfs/dbraw/zinc/15/42/77/188154277.db2.gz UQQDAMHJKPMXKZ-SECBINFHSA-N 0 0 208.261 1.000 10 0 BCAERN CC(C)(C[NH+]1CCN(C2CC2)CC1)C(=O)[O-] ZINC000051291038 188156341 /nfs/dbraw/zinc/15/63/41/188156341.db2.gz JJXZIENETRJTIQ-UHFFFAOYSA-N 0 0 226.320 0.877 10 0 BCAERN Nc1cccn(CC2CCOCC2)c1=O ZINC000052172766 188157849 /nfs/dbraw/zinc/15/78/49/188157849.db2.gz OUPKIYPDDOWZCS-UHFFFAOYSA-N 0 0 208.261 0.857 10 0 BCAERN CCOC(=O)C(O)=CC(=O)c1cnccn1 ZINC000100407719 188158710 /nfs/dbraw/zinc/15/87/10/188158710.db2.gz HAZIQQYVXHOTGF-UHFFFAOYSA-N 0 0 222.200 0.182 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)N[C@@H]1CCOC1 ZINC000305235841 188161959 /nfs/dbraw/zinc/16/19/59/188161959.db2.gz WYTOEZQHXGLZGF-BDAKNGLRSA-N 0 0 230.308 0.482 10 0 BCAERN CC(C)C[C@H]1CN(CC(=O)[O-])CC[NH2+]1 ZINC000095757999 188146912 /nfs/dbraw/zinc/14/69/12/188146912.db2.gz JVMJRJPCQJPCHW-VIFPVBQESA-N 0 0 200.282 0.391 10 0 BCAERN O=C1C=c2c(cc(Br)cc2F)=N1 ZINC000095935931 188148089 /nfs/dbraw/zinc/14/80/89/188148089.db2.gz DDDRQUKUQAXHAT-UHFFFAOYSA-N 0 0 228.020 0.529 10 0 BCAERN O=C([O-])C[N@H+]1CC[C@@]2(CC[C@H](CO)C2)C1 ZINC000100281812 188149688 /nfs/dbraw/zinc/14/96/88/188149688.db2.gz RUGLEROSJAFULU-GXSJLCMTSA-N 0 0 213.277 0.556 10 0 BCAERN CC(=O)Nc1ccc(NCC(N)=O)cc1 ZINC000020037943 188174957 /nfs/dbraw/zinc/17/49/57/188174957.db2.gz SRCLDIQPAFAFQA-UHFFFAOYSA-N 0 0 207.233 0.542 10 0 BCAERN CC(C)COCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110358445 188176379 /nfs/dbraw/zinc/17/63/79/188176379.db2.gz SCNUUKMIORBLAW-JTQLQIEISA-N 0 0 242.319 0.301 10 0 BCAERN CC(C)(C)[C@H](O)Cn1ncsc1=O ZINC000306968454 188178760 /nfs/dbraw/zinc/17/87/60/188178760.db2.gz QWSFFQAGPYQFRQ-ZCFIWIBFSA-N 0 0 202.279 0.712 10 0 BCAERN O=C1CNCN1CC1CCSCC1 ZINC000229461030 353258855 /nfs/dbraw/zinc/25/88/55/353258855.db2.gz KSMVTPQTVVFDHZ-UHFFFAOYSA-N 0 0 200.307 0.519 10 0 BCAERN Cn1nc([C@@H]2CCS(=O)(=O)C2)[nH]c1=S ZINC000127804814 353274606 /nfs/dbraw/zinc/27/46/06/353274606.db2.gz JUKBWRVPPVJPGY-RXMQYKEDSA-N 0 0 233.318 0.006 10 0 BCAERN CC(=O)NC1CN(c2cc(Cl)nc(C)n2)C1 ZINC000276159658 188202068 /nfs/dbraw/zinc/20/20/68/188202068.db2.gz REYWMCHCVOEBJU-UHFFFAOYSA-N 0 0 240.694 0.763 10 0 BCAERN C[C@H](O)C(C)(C)N1CCCS1(=O)=O ZINC000128536988 353292692 /nfs/dbraw/zinc/29/26/92/353292692.db2.gz GIXOXVBGCSFRTF-ZETCQYMHSA-N 0 0 207.295 0.181 10 0 BCAERN C=CC(=O)N1CC[C@@H]2NC(=O)CC[C@H]2C1 ZINC000160151073 353341039 /nfs/dbraw/zinc/34/10/39/353341039.db2.gz AXQNSIDVKGDCID-IUCAKERBSA-N 0 0 208.261 0.300 10 0 BCAERN C[C@@H]1CN(c2ncns2)C[C@@H](CO)O1 ZINC000230006348 353420989 /nfs/dbraw/zinc/42/09/89/353420989.db2.gz RJIOVCMSIOFMGV-RQJHMYQMSA-N 0 0 215.278 0.124 10 0 BCAERN O=S(=O)(c1cc[nH]n1)N1CCCC1 ZINC000223246925 353398634 /nfs/dbraw/zinc/39/86/34/353398634.db2.gz JCNXWOFUIHQQRY-UHFFFAOYSA-N 0 0 201.251 0.194 10 0 BCAERN CCOC(=O)C1(C(=O)[O-])CC[NH2+]CC1 ZINC000116326513 538117878 /nfs/dbraw/zinc/11/78/78/538117878.db2.gz ZEAUFJCWFOZCLW-UHFFFAOYSA-N 0 0 201.222 0.004 10 0 BCAERN O=c1[nH]ncn1-c1cnc(Br)cn1 ZINC000230393431 353491984 /nfs/dbraw/zinc/49/19/84/353491984.db2.gz LAYSRJVVLKXEEO-UHFFFAOYSA-N 0 0 242.036 0.113 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N(C)[C@H]1CCSC1 ZINC000162920501 324136450 /nfs/dbraw/zinc/13/64/50/324136450.db2.gz JVPXYDVDLNXOOP-RQJHMYQMSA-N 0 0 231.321 0.007 10 0 BCAERN CNS(=O)(=O)Nc1cccc(N)c1 ZINC000160196787 353521983 /nfs/dbraw/zinc/52/19/83/353521983.db2.gz LVBCCIMRQZGLNE-UHFFFAOYSA-N 0 0 201.251 0.145 10 0 BCAERN Cc1nn(C)c(Cl)c1C[C@H]([NH3+])C(=O)[O-] ZINC000135138226 353536090 /nfs/dbraw/zinc/53/60/90/353536090.db2.gz PPGXHSVPHDZJGQ-LURJTMIESA-N 0 0 217.656 0.336 10 0 BCAERN CC(=O)NC1CN(C(=O)OCC(F)(F)F)C1 ZINC000189248232 188436254 /nfs/dbraw/zinc/43/62/54/188436254.db2.gz IXFUSKGKLRGCRP-UHFFFAOYSA-N 0 0 240.181 0.506 10 0 BCAERN CNS(=O)(=O)Nc1ccc(F)cc1N ZINC000160202254 353637372 /nfs/dbraw/zinc/63/73/72/353637372.db2.gz RJHCPUTUPVXYNE-UHFFFAOYSA-N 0 0 219.241 0.284 10 0 BCAERN C[C@H]1CCC[C@@](CO)(NS(C)(=O)=O)C1 ZINC000053108732 353638339 /nfs/dbraw/zinc/63/83/39/353638339.db2.gz NDEYWSLYWXTTDR-DTWKUNHWSA-N 0 0 221.322 0.477 10 0 BCAERN C1COCCOCCCOCCOC1 ZINC000034108145 188452659 /nfs/dbraw/zinc/45/26/59/188452659.db2.gz PVDDBYSFGBWICV-UHFFFAOYSA-N 0 0 204.266 0.847 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCc2cnn(C)c2)O1 ZINC000178140498 366099345 /nfs/dbraw/zinc/09/93/45/366099345.db2.gz PVEWRFFVNCXZRJ-SCZZXKLOSA-N 0 0 223.276 0.604 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CCCC[C@@H]1CO ZINC000035215378 188467010 /nfs/dbraw/zinc/46/70/10/188467010.db2.gz GVWWCZSWMKTSJV-SNVBAGLBSA-N 0 0 236.271 0.362 10 0 BCAERN C/C=C/[C@@H]1O[C@H]2C(=C[C@@H]1O)C(=O)O[C@H]2C ZINC000038302067 188472589 /nfs/dbraw/zinc/47/25/89/188472589.db2.gz UNUOWDGIBRAPFZ-ZVKNTUASSA-N 0 0 210.229 0.563 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCOC[C@H]1C ZINC000055171492 188484333 /nfs/dbraw/zinc/48/43/33/188484333.db2.gz FQKNEAOPATWPJN-ZCFIWIBFSA-N 0 0 241.316 0.895 10 0 BCAERN Cc1nc(N)sc1C(=O)NC[C@H](C)O ZINC000055171374 188484637 /nfs/dbraw/zinc/48/46/37/188484637.db2.gz MMZSYWHXNRFXAC-BYPYZUCNSA-N 0 0 215.278 0.144 10 0 BCAERN Fc1cccc(NC[C@@H]2CN3CCN2CC3)n1 ZINC000301752583 181001621 /nfs/dbraw/zinc/00/16/21/181001621.db2.gz BOEDLOTWBDMVNN-SNVBAGLBSA-N 0 0 236.294 0.632 10 0 BCAERN CC(=O)N1CCC(C(=O)N(C)C[C@H](C)O)CC1 ZINC000051818227 188482279 /nfs/dbraw/zinc/48/22/79/188482279.db2.gz YJAMTUSQJJLHQI-VIFPVBQESA-N 0 0 242.319 0.084 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000252447729 363254460 /nfs/dbraw/zinc/25/44/60/363254460.db2.gz OFMLAGRAJRUHAJ-IWSPIJDZSA-N 0 0 201.266 0.959 10 0 BCAERN O=C1C[C@]2(CN1)CCCC1(C2)OCCO1 ZINC000238643612 188511538 /nfs/dbraw/zinc/51/15/38/188511538.db2.gz HLYMUGTYXGBYEC-SNVBAGLBSA-N 0 0 211.261 0.810 10 0 BCAERN C/C=C/[C@@H]1O[C@H]2C(=C[C@H]1O)C(=O)O[C@H]2C ZINC000140268705 188514130 /nfs/dbraw/zinc/51/41/30/188514130.db2.gz UNUOWDGIBRAPFZ-WRIIKHCESA-N 0 0 210.229 0.563 10 0 BCAERN COC[C@H]([NH3+])C(=O)N(C)[C@@H]1CCCC[C@@H]1C ZINC000220161812 353824777 /nfs/dbraw/zinc/82/47/77/353824777.db2.gz HJQIRGJLAOOYSW-GARJFASQSA-N 0 0 228.336 0.997 10 0 BCAERN Cn1nccc1Cn1ncc(Cl)c1N ZINC000160224404 353788606 /nfs/dbraw/zinc/78/86/06/353788606.db2.gz UTUVJPGRTYWVMK-UHFFFAOYSA-N 0 0 211.656 0.901 10 0 BCAERN CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@H]1O[C@H]1C ZINC000004212014 188518762 /nfs/dbraw/zinc/51/87/62/188518762.db2.gz SPKNARKFCOPTSY-ZJRNDGRSSA-N 0 0 212.201 0.187 10 0 in-man BCAERN CC(C)C[C@H](C)NC(=O)c1nonc1N ZINC000054420047 188535525 /nfs/dbraw/zinc/53/55/25/188535525.db2.gz GMEKZQBZIAIARK-LURJTMIESA-N 0 0 212.253 0.816 10 0 BCAERN C[C@H]1COCC[C@@]12NC(=S)NC2=O ZINC000301017885 363296868 /nfs/dbraw/zinc/29/68/68/363296868.db2.gz MXOOSIRVJYQQJS-YLWLKBPMSA-N 0 0 200.263 0.197 10 0 BCAERN COC1(C(=O)N2CCO[C@@H](CO)C2)CCCC1 ZINC000519678887 259456096 /nfs/dbraw/zinc/45/60/96/259456096.db2.gz AWXXOVXFBUDZIP-SNVBAGLBSA-N 0 0 243.303 0.165 10 0 BCAERN N#Cc1nccc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000383656179 354715637 /nfs/dbraw/zinc/71/56/37/354715637.db2.gz FKOHMYOXAFDRJY-NXEZZACHSA-N 0 0 232.287 0.733 10 0 BCAERN N#Cc1nccc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000383656180 354715646 /nfs/dbraw/zinc/71/56/46/354715646.db2.gz FKOHMYOXAFDRJY-UWVGGRQHSA-N 0 0 232.287 0.733 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482373 358492104 /nfs/dbraw/zinc/49/21/04/358492104.db2.gz SKJZIPYDMKILIZ-NXEZZACHSA-N 0 0 242.319 0.888 10 0 BCAERN CCOCCN(CC)C(=O)[C@@H]1CNC(=O)C1 ZINC000113424098 354984737 /nfs/dbraw/zinc/98/47/37/354984737.db2.gz LIKIWRPUVACKAC-VIFPVBQESA-N 0 0 228.292 0.008 10 0 BCAERN CCNC(=S)N[C@@H]1CO[C@@H](C)[C@H]1C ZINC000405815372 355313473 /nfs/dbraw/zinc/31/34/73/355313473.db2.gz YLNACCVWUUWVFS-GJMOJQLCSA-N 0 0 202.323 0.894 10 0 BCAERN CCCNc1cccnc1S(N)(=O)=O ZINC000233199655 355645315 /nfs/dbraw/zinc/64/53/15/355645315.db2.gz HORQFFJQINRXKF-UHFFFAOYSA-N 0 0 215.278 0.551 10 0 BCAERN CCC[C@@H](C[NH2+][C@@H]1CCNC1=O)OC ZINC000639302435 355647716 /nfs/dbraw/zinc/64/77/16/355647716.db2.gz FLEPUSIAKJSSIF-DTWKUNHWSA-N 0 0 200.282 0.280 10 0 BCAERN N=C1NC(=O)[C@H](c2ncc(Cl)s2)N1 ZINC000223349236 355741284 /nfs/dbraw/zinc/74/12/84/355741284.db2.gz IGXJIKVUURBMJG-GSVOUGTGSA-N 0 0 216.653 0.282 10 0 BCAERN CSCCc1nc(N)nc(=S)[nH]1 ZINC000137344821 355804467 /nfs/dbraw/zinc/80/44/67/355804467.db2.gz GFRWRGYYNOPSDM-UHFFFAOYSA-N 0 0 202.308 0.648 10 0 BCAERN NC(=O)C1CCN(C(=O)c2cccc(O)c2)CC1 ZINC000019836650 181216702 /nfs/dbraw/zinc/21/67/02/181216702.db2.gz YPWHJGLRYHXNDM-UHFFFAOYSA-N 0 0 248.282 0.730 10 0 BCAERN CC(C)NC(=O)CN(C)C(=O)OC(C)C ZINC000127165101 324751099 /nfs/dbraw/zinc/75/10/99/324751099.db2.gz QLOXGXQYZVZCLU-UHFFFAOYSA-N 0 0 216.281 0.988 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCCO2)CC[C@H]1O ZINC000127099690 324745552 /nfs/dbraw/zinc/74/55/52/324745552.db2.gz ZDIHLXMDXGJYMC-AEJSXWLSSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1CC[C@H](O)CN1c1cc(C#N)ncn1 ZINC000399268296 355874069 /nfs/dbraw/zinc/87/40/69/355874069.db2.gz SSVAANXOWZUGIN-WPRPVWTQSA-N 0 0 218.260 0.698 10 0 BCAERN COCc1cc(Cl)n2nc(OC)nc2n1 ZINC000129701620 355884299 /nfs/dbraw/zinc/88/42/99/355884299.db2.gz OAMYRZXZZVYKNB-UHFFFAOYSA-N 0 0 228.639 0.933 10 0 BCAERN NC(=O)CCN1CCc2cc(N)ccc21 ZINC000036925761 181223974 /nfs/dbraw/zinc/22/39/74/181223974.db2.gz JQTTVKSMBXIHSJ-UHFFFAOYSA-N 0 0 205.261 0.507 10 0 BCAERN NC(=O)C[NH2+]Cc1cc2c(c(Cl)c1)OCO2 ZINC000034937732 181234958 /nfs/dbraw/zinc/23/49/58/181234958.db2.gz YNCPFSUOQJTTMT-UHFFFAOYSA-N 0 0 242.662 0.644 10 0 BCAERN NC(=O)C[NH2+]Cc1c[nH]c2ccccc12 ZINC000048462761 181235168 /nfs/dbraw/zinc/23/51/68/181235168.db2.gz FRQRWTAVQMDELW-UHFFFAOYSA-N 0 0 203.245 0.743 10 0 BCAERN NC(=O)COC(=O)c1cc(N)ccc1F ZINC000041042295 181238428 /nfs/dbraw/zinc/23/84/28/181238428.db2.gz TVQPCTLCCGZGBK-UHFFFAOYSA-N 0 0 212.180 0.050 10 0 BCAERN NC(=O)COc1cc(Cl)ccc1N ZINC000051609017 181238506 /nfs/dbraw/zinc/23/85/06/181238506.db2.gz FLPRFYKGTKDGJD-UHFFFAOYSA-N 0 0 200.625 0.786 10 0 BCAERN CC(C)OC(=O)N1CCN2C(=O)CC[C@H]2C1 ZINC000127657850 324780439 /nfs/dbraw/zinc/78/04/39/324780439.db2.gz PFZWPSIXAXCVHI-VIFPVBQESA-N 0 0 226.276 0.838 10 0 BCAERN NC(=O)CCNC(=O)c1cc(N)ccc1F ZINC000036746666 181225362 /nfs/dbraw/zinc/22/53/62/181225362.db2.gz HLXVEXXCZLTMOJ-UHFFFAOYSA-N 0 0 225.223 0.013 10 0 BCAERN NC(=O)CCNC(=O)c1cc(N)ccc1Cl ZINC000036746685 181225821 /nfs/dbraw/zinc/22/58/21/181225821.db2.gz HAOBUFONNLHWRT-UHFFFAOYSA-N 0 0 241.678 0.527 10 0 BCAERN NC(=O)CCNc1cc2c(cc1N)NC(=O)CC2 ZINC000036747100 181226214 /nfs/dbraw/zinc/22/62/14/181226214.db2.gz BJWWQTPFXMBFRR-UHFFFAOYSA-N 0 0 248.286 0.441 10 0 BCAERN NC(=O)CCNc1nsnc1Cl ZINC000037372434 181226931 /nfs/dbraw/zinc/22/69/31/181226931.db2.gz OKXIPCJJJPFTRC-UHFFFAOYSA-N 0 0 206.658 0.479 10 0 BCAERN NC(=O)CC[S@@](=O)c1ccc(N)cc1 ZINC000042375876 181227618 /nfs/dbraw/zinc/22/76/18/181227618.db2.gz OHPFFHNMFBXSNF-AWEZNQCLSA-N 0 0 212.274 0.252 10 0 BCAERN NC(=O)CCn1cc(Br)c(N)n1 ZINC000042359889 181227886 /nfs/dbraw/zinc/22/78/86/181227886.db2.gz JOCVPCAQEUGOFF-UHFFFAOYSA-N 0 0 233.069 0.103 10 0 BCAERN NC(=O)CN1CCc2c(N)cccc2C1 ZINC000042255634 181233688 /nfs/dbraw/zinc/23/36/88/181233688.db2.gz YPNVMAIPUHBDHN-UHFFFAOYSA-N 0 0 205.261 0.112 10 0 BCAERN NC(=O)CNC(=O)c1cc(N)ccc1Cl ZINC000021968588 181234012 /nfs/dbraw/zinc/23/40/12/181234012.db2.gz LRWZYQOKCAWWCT-UHFFFAOYSA-N 0 0 227.651 0.137 10 0 BCAERN NC(=O)C[C@H](N)c1ccc(Br)o1 ZINC000020578191 181245254 /nfs/dbraw/zinc/24/52/54/181245254.db2.gz NVFDVXSDUHWAHD-BYPYZUCNSA-N 0 0 233.065 0.917 10 0 BCAERN NC(=O)Cc1cc(O)c(Br)cc1O ZINC000082309908 181246571 /nfs/dbraw/zinc/24/65/71/181246571.db2.gz LYDYDISRMAKSTG-UHFFFAOYSA-N 0 0 246.060 0.888 10 0 BCAERN NC(=O)Cn1cc(NC2CCSCC2)cn1 ZINC000036998703 181248651 /nfs/dbraw/zinc/24/86/51/181248651.db2.gz VVVDMCLBBFLIFR-UHFFFAOYSA-N 0 0 240.332 0.676 10 0 BCAERN NC(=O)NC(=O)COc1ccc(N)cc1Cl ZINC000022178362 181255861 /nfs/dbraw/zinc/25/58/61/181255861.db2.gz BCIUHKPVGAXMIK-UHFFFAOYSA-N 0 0 243.650 0.496 10 0 BCAERN CCCC[C@@H]1C(=O)NC2=C(C1=O)[C@H](C)C(=O)N2 ZINC000100102891 356323211 /nfs/dbraw/zinc/32/32/11/356323211.db2.gz FYNNMPMUFJBCEZ-FXQIFTODSA-N 0 0 236.271 0.683 10 0 BCAERN CCC(F)(F)CN1CCO[C@@H](CO)C1 ZINC000639512930 356349948 /nfs/dbraw/zinc/34/99/48/356349948.db2.gz DQEVDAOYBXVQRN-MRVPVSSYSA-N 0 0 209.236 0.725 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(CO)cc1F ZINC000020435049 181270312 /nfs/dbraw/zinc/27/03/12/181270312.db2.gz HCMTXZRIPIYFAS-NSHDSACASA-N 0 0 238.262 0.772 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(C(N)=S)cc1 ZINC000020295152 181270402 /nfs/dbraw/zinc/27/04/02/181270402.db2.gz GNTZDSZGOVHOTH-JTQLQIEISA-N 0 0 249.339 0.775 10 0 BCAERN NC(=O)[C@@H]1COCCN1Cc1ccc(F)cc1 ZINC000092228604 181271741 /nfs/dbraw/zinc/27/17/41/181271741.db2.gz DUEZOBYBJSLTJT-NSHDSACASA-N 0 0 238.262 0.512 10 0 BCAERN Cn1ccc(C(=O)NC[C@H]2CCCC[C@H]2O)n1 ZINC000226139947 358503676 /nfs/dbraw/zinc/50/36/76/358503676.db2.gz UPRPYWLJRAMKNN-MWLCHTKSSA-N 0 0 237.303 0.701 10 0 BCAERN NC(=O)[C@@](O)(c1ccccc1)C(F)(F)F ZINC000003991719 181275406 /nfs/dbraw/zinc/27/54/06/181275406.db2.gz KCCGYHFRRRMLAU-QMMMGPOBSA-N 0 0 219.162 0.922 10 0 BCAERN CCOC(=O)C[C@H](NC(=O)C1CC1)C(C)=O ZINC000223484174 356459489 /nfs/dbraw/zinc/45/94/89/356459489.db2.gz PKSFTZQUOSRWTL-VIFPVBQESA-N 0 0 227.260 0.423 10 0 BCAERN C[C@H]([C@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000167832119 356445040 /nfs/dbraw/zinc/44/50/40/356445040.db2.gz HZRVGZWTGVRFHP-SVRRBLITSA-N 0 0 203.263 0.481 10 0 BCAERN NC(=O)[C@H](NC1CC1)c1cccc(O)c1 ZINC000037870500 181278557 /nfs/dbraw/zinc/27/85/57/181278557.db2.gz FDJLPZUGOCMZDT-SNVBAGLBSA-N 0 0 206.245 0.671 10 0 BCAERN CC[N@@H+]1CC[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000146201345 356486071 /nfs/dbraw/zinc/48/60/71/356486071.db2.gz QILWJSVKVHARBW-LURJTMIESA-N 0 0 210.199 0.759 10 0 BCAERN NS(=O)(=O)c1cc(CO)c(F)cc1Cl ZINC000143452551 356472792 /nfs/dbraw/zinc/47/27/92/356472792.db2.gz MACWSXGAHRIUBU-UHFFFAOYSA-N 0 0 239.655 0.619 10 0 BCAERN NC(=O)[C@H]1C(=O)OC2(CC2)[C@H]1c1ccccc1 ZINC000001701133 181279772 /nfs/dbraw/zinc/27/97/72/181279772.db2.gz UIWOEEOOFYZUBE-UWVGGRQHSA-N 0 0 231.251 0.961 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)C1(C)CC1 ZINC000420720441 192256559 /nfs/dbraw/zinc/25/65/59/192256559.db2.gz BOPUVINWWDYHKS-DTWKUNHWSA-N 0 0 233.333 0.714 10 0 BCAERN NC(=O)[C@]1(NC=O)CCc2ccccc21 ZINC000026488354 181284613 /nfs/dbraw/zinc/28/46/13/181284613.db2.gz PAWQKARGVIYDRF-NSHDSACASA-N 0 0 204.229 0.059 10 0 BCAERN NC(=O)[C@]1(NCC(F)(F)F)CCSC1 ZINC000037971338 181284723 /nfs/dbraw/zinc/28/47/23/181284723.db2.gz SPKCIWBOLIYKMC-LURJTMIESA-N 0 0 228.239 0.499 10 0 BCAERN NC(=O)c1nnc2c3c[nH][nH]c3ccc12 ZINC000014945789 181286047 /nfs/dbraw/zinc/28/60/47/181286047.db2.gz KWKWTBFZIUSWFJ-UHFFFAOYSA-N 0 0 201.189 0.538 10 0 BCAERN NC(=O)[C@]1(O)CCCN(C(=O)c2ccccc2)C1 ZINC000285486829 181285149 /nfs/dbraw/zinc/28/51/49/181285149.db2.gz LMBVDXBVJLHQGE-ZDUSSCGKSA-N 0 0 248.282 0.139 10 0 BCAERN NC(=O)c1cc(-n2ccnc2)c(F)cc1N ZINC000050033905 181286952 /nfs/dbraw/zinc/28/69/52/181286952.db2.gz VRIICXMWGUIGKH-UHFFFAOYSA-N 0 0 220.207 0.693 10 0 BCAERN C[C@H](CN(C)C(=O)[C@@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000387149267 363521372 /nfs/dbraw/zinc/52/13/72/363521372.db2.gz NWTVYHKEKRVGQO-BXKDBHETSA-N 0 0 242.319 0.698 10 0 BCAERN CCN1C(=O)c2ccc(N)cc2S1(=O)=O ZINC000052125720 538470367 /nfs/dbraw/zinc/47/03/67/538470367.db2.gz LGMCWHXXBRGBKT-UHFFFAOYSA-N 0 0 226.257 0.433 10 0 BCAERN CON(C)C(=O)C[C@H](N)C(F)(F)F ZINC000675050939 538473383 /nfs/dbraw/zinc/47/33/83/538473383.db2.gz CIXQVFXFXIUMTD-BYPYZUCNSA-N 0 0 200.160 0.286 10 0 BCAERN CCN1C[C@@H](C(=O)OC(C)(C)C)NCC1=O ZINC000675055945 538477342 /nfs/dbraw/zinc/47/73/42/538477342.db2.gz DZJSJCBKEPIFQT-QMMMGPOBSA-N 0 0 228.292 0.148 10 0 BCAERN CC(C)(C)NC(=O)NC[C@@]1(C)C[NH2+]CCO1 ZINC000675058938 538483687 /nfs/dbraw/zinc/48/36/87/538483687.db2.gz CWKJSRUCVQGQKH-LLVKDONJSA-N 0 0 229.324 0.463 10 0 BCAERN C[C@H](O)[C@H]([NH3+])c1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056377 538478158 /nfs/dbraw/zinc/47/81/58/538478158.db2.gz OVLAYJRNVGZGHF-CDUCUWFYSA-N 0 0 235.243 0.642 10 0 BCAERN CCOC(=O)[C@H]1CC[C@H](C(=O)N(C)C)CN1 ZINC000675056568 538478912 /nfs/dbraw/zinc/47/89/12/538478912.db2.gz SAOVTKQBUXAROX-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN N[S@](=O)C[C@H]1CCC2(CCOCC2)CO1 ZINC000675068437 538496187 /nfs/dbraw/zinc/49/61/87/538496187.db2.gz XQBUFFFFRXHQBW-RFAUZJTJSA-N 0 0 233.333 0.585 10 0 BCAERN CC(C)n1cc(O[C@H]2COC[C@@H]2O)cn1 ZINC000675060960 538487017 /nfs/dbraw/zinc/48/70/17/538487017.db2.gz SOVIZTBNJBCTMH-UWVGGRQHSA-N 0 0 212.249 0.603 10 0 BCAERN CC[C@@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068710 538497090 /nfs/dbraw/zinc/49/70/90/538497090.db2.gz RWNXDZIRMPJBHK-LURJTMIESA-N 0 0 210.237 0.421 10 0 BCAERN Cc1nn(C)c(C)c1[C@@H]1NCCCNC1=O ZINC000675067163 538493010 /nfs/dbraw/zinc/49/30/10/538493010.db2.gz AWSOXOVTGKINRV-JTQLQIEISA-N 0 0 222.292 0.188 10 0 BCAERN CCOC(=O)N1CCC2(CC1)O[C@H]1C[C@H]1C2=O ZINC000675069978 538499467 /nfs/dbraw/zinc/49/94/67/538499467.db2.gz KDQACIACGQFZQC-BDAKNGLRSA-N 0 0 239.271 0.965 10 0 BCAERN O=C(N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]12)C1CC1 ZINC000675070262 538499719 /nfs/dbraw/zinc/49/97/19/538499719.db2.gz NKHRFGHPEKMDMJ-APHKKCJPSA-N 0 0 209.289 0.920 10 0 BCAERN C[C@@H](C(N)=S)N1C(=O)CCCCC1=O ZINC000040365137 356672449 /nfs/dbraw/zinc/67/24/49/356672449.db2.gz GOWUNHDDABKNEP-LURJTMIESA-N 0 0 214.290 0.590 10 0 BCAERN CC(C)(C)OC(=O)NCCC[S@@](N)=O ZINC000675071864 538502424 /nfs/dbraw/zinc/50/24/24/538502424.db2.gz SKEUVWLIPZTEAK-AWEZNQCLSA-N 0 0 222.310 0.524 10 0 BCAERN N[S@](=O)C1CN(C(=O)C2CCCC2)C1 ZINC000675072055 538502804 /nfs/dbraw/zinc/50/28/04/538502804.db2.gz WBLJKNIKSMWTMW-CQSZACIVSA-N 0 0 216.306 0.010 10 0 BCAERN CCOC(=O)C[C@H]([S@@](N)=O)C(F)(F)F ZINC000675071425 538502928 /nfs/dbraw/zinc/50/29/28/538502928.db2.gz LHIWUBQLAGTKNW-QNAWMNDKSA-N 0 0 233.211 0.493 10 0 BCAERN COCCOCc1noc(C[C@@H](O)C(C)C)n1 ZINC000350650671 366315862 /nfs/dbraw/zinc/31/58/62/366315862.db2.gz PZOZAPIPBXTYRC-SECBINFHSA-N 0 0 244.291 0.792 10 0 BCAERN CCOC(=O)CC(=O)NC[C@H](C)c1ncon1 ZINC000675072796 538503901 /nfs/dbraw/zinc/50/39/01/538503901.db2.gz MMUPIPHYXAEDHP-ZETCQYMHSA-N 0 0 241.247 0.243 10 0 BCAERN CC(C)S(=O)(=O)NCc1csc(N)n1 ZINC000675073343 538505357 /nfs/dbraw/zinc/50/53/57/538505357.db2.gz NCZBIORVRKWNHE-UHFFFAOYSA-N 0 0 235.334 0.553 10 0 BCAERN Cc1nn(C)cc1[C@H](C)S(N)(=O)=O ZINC000083569953 538514723 /nfs/dbraw/zinc/51/47/23/538514723.db2.gz WEVMVMMUOZAFMG-LURJTMIESA-N 0 0 203.267 0.078 10 0 BCAERN Nc1ccc(=O)n(CC[C@H]2CCCO2)c1 ZINC000083526940 538512877 /nfs/dbraw/zinc/51/28/77/538512877.db2.gz QGSDKNPQDSDTOF-SNVBAGLBSA-N 0 0 208.261 1.000 10 0 BCAERN Cc1cnn([C@@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)c1 ZINC000086626893 538558085 /nfs/dbraw/zinc/55/80/85/538558085.db2.gz UXXFUFRGNIFNOV-SCZZXKLOSA-N 0 0 209.249 0.699 10 0 BCAERN Cn1ncc(Br)c1C(=O)CN ZINC000126215196 538532322 /nfs/dbraw/zinc/53/23/22/538532322.db2.gz KMKHCJUVWACMOT-UHFFFAOYSA-N 0 0 218.054 0.324 10 0 BCAERN CO[C@H]1C[C@@H](C(=O)N2CCCCO2)N(C)C1 ZINC000346548380 538534229 /nfs/dbraw/zinc/53/42/29/538534229.db2.gz IRTANLYJSOWOBE-UWVGGRQHSA-N 0 0 228.292 0.260 10 0 BCAERN CCOC(=O)c1cnc([C@H](C)OC)[nH]c1=O ZINC000086590563 538558373 /nfs/dbraw/zinc/55/83/73/538558373.db2.gz QQOMAEHKAXCABO-LURJTMIESA-N 0 0 226.232 0.654 10 0 BCAERN O=Cc1c(Cl)ncnc1N1CC[C@@H](O)C1 ZINC000085502753 538541603 /nfs/dbraw/zinc/54/16/03/538541603.db2.gz BXJRCTNSBAMQIX-ZCFIWIBFSA-N 0 0 227.651 0.514 10 0 BCAERN COC(=O)[C@@]1(C)O[C@@]12CCCOCC2 ZINC000085657920 538544093 /nfs/dbraw/zinc/54/40/93/538544093.db2.gz SCXDKJZXELMSRH-NXEZZACHSA-N 0 0 200.234 0.888 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCCOCC2 ZINC000085657919 538545350 /nfs/dbraw/zinc/54/53/50/538545350.db2.gz SCXDKJZXELMSRH-VHSXEESVSA-N 0 0 200.234 0.888 10 0 BCAERN NCc1nc([C@H]2CN3CCC[C@H]3CO2)no1 ZINC000085792094 538546789 /nfs/dbraw/zinc/54/67/89/538546789.db2.gz UGNYTAOKQXIOTQ-JGVFFNPUSA-N 0 0 224.264 0.064 10 0 BCAERN NS(=O)(=O)[C@H]1CCOC2(CCC2)C1 ZINC000086904912 538562010 /nfs/dbraw/zinc/56/20/10/538562010.db2.gz AIDPIVMZRXLPKZ-ZETCQYMHSA-N 0 0 205.279 0.377 10 0 BCAERN Nc1cn(CCOc2ccccc2)nn1 ZINC000086491411 538554720 /nfs/dbraw/zinc/55/47/20/538554720.db2.gz QWSFDEOZHPMALL-UHFFFAOYSA-N 0 0 204.233 0.939 10 0 BCAERN COc1ccccc1Cn1cc(N)nn1 ZINC000086491296 538555013 /nfs/dbraw/zinc/55/50/13/538555013.db2.gz OFKGLPKXIZDXRC-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@H](n2cccn2)C1 ZINC000086604662 538556942 /nfs/dbraw/zinc/55/69/42/538556942.db2.gz FIYOWOSVVFHFGB-WCBMZHEXSA-N 0 0 209.249 0.780 10 0 BCAERN CCOC(=O)c1noc(-c2cn[nH]n2)n1 ZINC000087601930 538567978 /nfs/dbraw/zinc/56/79/78/538567978.db2.gz PZAJDDOBBPXXGJ-UHFFFAOYSA-N 0 0 209.165 0.031 10 0 BCAERN Nc1ccc2c(c1)C(=O)N(CCF)C2=O ZINC000087775418 538569228 /nfs/dbraw/zinc/56/92/28/538569228.db2.gz ZHNYEKHIYBNRTB-UHFFFAOYSA-N 0 0 208.192 0.834 10 0 BCAERN Nc1ccc2c(c1)N(CCF)C(=O)CO2 ZINC000087775424 538569387 /nfs/dbraw/zinc/56/93/87/538569387.db2.gz QANYHHRZLCKWGF-UHFFFAOYSA-N 0 0 210.208 0.964 10 0 BCAERN CCSCCCn1cc(N)c(=O)[nH]c1=O ZINC000129118038 538572275 /nfs/dbraw/zinc/57/22/75/538572275.db2.gz UUFJIVXRIBBACD-UHFFFAOYSA-N 0 0 229.305 0.262 10 0 BCAERN C[C@@H](COCc1ccccc1)S(N)(=O)=O ZINC000222231469 538576976 /nfs/dbraw/zinc/57/69/76/538576976.db2.gz GVRBPIRAUXBVEI-VIFPVBQESA-N 0 0 229.301 0.880 10 0 BCAERN COCCN1C(=S)N=NC1c1ccnnc1 ZINC000132516162 538600560 /nfs/dbraw/zinc/60/05/60/538600560.db2.gz IUFBVGDETZNHOG-UHFFFAOYSA-N 0 0 237.288 0.670 10 0 BCAERN Nc1cn(C[C@@H]2CCCCO2)ccc1=O ZINC000133165000 538601381 /nfs/dbraw/zinc/60/13/81/538601381.db2.gz OYYFKGZYZVGNPI-VIFPVBQESA-N 0 0 208.261 1.000 10 0 BCAERN COC(=O)c1cc(N)cn1CC[C@H](C)O ZINC000133760100 538603946 /nfs/dbraw/zinc/60/39/46/538603946.db2.gz DCIXGLNXNDLZTH-ZETCQYMHSA-N 0 0 212.249 0.628 10 0 BCAERN [NH3+]CCCC[C@H](C(=O)[O-])[C@H]1CCOC1 ZINC000128623801 538565773 /nfs/dbraw/zinc/56/57/73/538565773.db2.gz KEVZWJYYGXHEEO-IUCAKERBSA-N 0 0 201.266 0.853 10 0 BCAERN [NH3+]CCCC[C@@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000128623159 538567315 /nfs/dbraw/zinc/56/73/15/538567315.db2.gz KEVZWJYYGXHEEO-RKDXNWHRSA-N 0 0 201.266 0.853 10 0 BCAERN CC1(C)CN(CC[C@@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000226442392 538611602 /nfs/dbraw/zinc/61/16/02/538611602.db2.gz NGMHJYMUCLBALJ-SECBINFHSA-N 0 0 244.335 0.678 10 0 BCAERN NC(=O)c1cc(C(N)=O)c2ccccc2n1 ZINC000145496285 181289153 /nfs/dbraw/zinc/28/91/53/181289153.db2.gz ZTKFFLQRUZSGFH-UHFFFAOYSA-N 0 0 215.212 0.433 10 0 BCAERN NC(=O)c1cc(N)n(-c2ccccc2)n1 ZINC000082822326 181290047 /nfs/dbraw/zinc/29/00/47/181290047.db2.gz CGPXOYVECBUHTJ-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN NC(=O)c1cc(N)cnc1NCC1CCC1 ZINC000042138963 181289505 /nfs/dbraw/zinc/28/95/05/181289505.db2.gz OYUJGUKPHXZXPW-UHFFFAOYSA-N 0 0 220.276 0.975 10 0 BCAERN NC(=S)c1cccn1[C@H]1CCOC1=O ZINC000160470832 356986888 /nfs/dbraw/zinc/98/68/88/356986888.db2.gz NKEQDKWNAPVIGI-ZETCQYMHSA-N 0 0 210.258 0.610 10 0 BCAERN O=C([O-])c1cncc(CN2CC[NH2+]CC2)c1 ZINC000257944278 538772131 /nfs/dbraw/zinc/77/21/31/538772131.db2.gz RGTZEHPWCUENNY-UHFFFAOYSA-N 0 0 221.260 0.185 10 0 BCAERN COC(=O)c1cn(C[C@@H](O)C(C)C)nn1 ZINC000300826541 357072437 /nfs/dbraw/zinc/07/24/37/357072437.db2.gz BPSJKGBVFINDCB-MRVPVSSYSA-N 0 0 213.237 0.082 10 0 BCAERN NC(=O)c1ccn(-c2ccc(C=O)s2)n1 ZINC000160581813 357090298 /nfs/dbraw/zinc/09/02/98/357090298.db2.gz YVODIVBBJNSMRI-UHFFFAOYSA-N 0 0 221.241 0.845 10 0 BCAERN CC(=O)[C@H](C)NC(=O)c1ccc(F)cn1 ZINC000129972442 357092054 /nfs/dbraw/zinc/09/20/54/357092054.db2.gz KZZIQEJULPBOHU-LURJTMIESA-N 0 0 210.208 0.928 10 0 BCAERN NC(=O)[C@@H](O)c1ccc(Br)cn1 ZINC000130042052 357159634 /nfs/dbraw/zinc/15/96/34/357159634.db2.gz LTICGZRJRGAMRX-LURJTMIESA-N 0 0 231.049 0.363 10 0 BCAERN C[C@]1(O)CC[N@H+](CC(=O)[C@H]2CCOC2)C1 ZINC000300035430 357174255 /nfs/dbraw/zinc/17/42/55/357174255.db2.gz ZGKFCUZQZAFYFB-ONGXEEELSA-N 0 0 213.277 0.049 10 0 BCAERN NC(=O)c1cc(N2CCC[C@@H]2CCCO)ccn1 ZINC000052761272 181290190 /nfs/dbraw/zinc/29/01/90/181290190.db2.gz ZCXPMJAPVSNYNV-SNVBAGLBSA-N 0 0 249.314 0.922 10 0 BCAERN CCS(=O)(=O)c1ccccc1NN ZINC000035348454 357193082 /nfs/dbraw/zinc/19/30/82/357193082.db2.gz XUWMWRPEDDBEQD-UHFFFAOYSA-N 0 0 200.263 0.766 10 0 BCAERN C[C@H](NC1=NCC(C)(C)CS1)C(N)=O ZINC000168733525 357202261 /nfs/dbraw/zinc/20/22/61/357202261.db2.gz NOHMAPJZSOFZDI-LURJTMIESA-N 0 0 215.322 0.579 10 0 BCAERN Cc1cc(S(=O)(=O)NN)c(C)s1 ZINC000035431049 357241255 /nfs/dbraw/zinc/24/12/55/357241255.db2.gz QWTZGCDGLHIORD-UHFFFAOYSA-N 0 0 206.292 0.517 10 0 BCAERN CC(C)SCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393319861 357280569 /nfs/dbraw/zinc/28/05/69/357280569.db2.gz FLZFWOVWRLVZBO-RKDXNWHRSA-N 0 0 244.360 0.911 10 0 BCAERN COC(=O)C(=Cc1ccccn1)C(=O)OC ZINC000049818078 357335846 /nfs/dbraw/zinc/33/58/46/357335846.db2.gz HTBLZUWHISKOJT-UHFFFAOYSA-N 0 0 221.212 0.811 10 0 BCAERN COC(=O)c1cn(Cc2ncc(C)o2)nn1 ZINC000610270087 357403463 /nfs/dbraw/zinc/40/34/63/357403463.db2.gz FQMYNDIFBMMZRC-UHFFFAOYSA-N 0 0 222.204 0.409 10 0 BCAERN COC(C)(C)C(=O)N1CCC(O)CC1 ZINC000224037902 357466865 /nfs/dbraw/zinc/46/68/65/357466865.db2.gz DMDRPZBSFQLTJQ-UHFFFAOYSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1CCC[C@@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000230709708 357573140 /nfs/dbraw/zinc/57/31/40/357573140.db2.gz XUNIBBIPSGIOHB-BBBLOLIVSA-N 0 0 224.304 0.675 10 0 BCAERN CCN1CCO[C@H](CNc2ncc(F)cn2)C1 ZINC000158202308 538854016 /nfs/dbraw/zinc/85/40/16/538854016.db2.gz NUEKPSPELLRAMO-SNVBAGLBSA-N 0 0 240.282 0.748 10 0 BCAERN CCN1CCO[C@@H](CNc2ncc(F)cn2)C1 ZINC000158202463 538854588 /nfs/dbraw/zinc/85/45/88/538854588.db2.gz NUEKPSPELLRAMO-JTQLQIEISA-N 0 0 240.282 0.748 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)[C@@H]2CSCN2)o1 ZINC000231743465 357623981 /nfs/dbraw/zinc/62/39/81/357623981.db2.gz VDDOKBPVFKAJBJ-SFYZADRCSA-N 0 0 241.316 0.823 10 0 BCAERN CCOC(=O)c1ccnc(CN2CCC2)n1 ZINC000261292281 538861355 /nfs/dbraw/zinc/86/13/55/538861355.db2.gz MAOAVNRKUUNATI-UHFFFAOYSA-N 0 0 221.260 0.859 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)Cc1cccnc1 ZINC000188869275 357593435 /nfs/dbraw/zinc/59/34/35/357593435.db2.gz PTHIIWHBAFBKCL-SNVBAGLBSA-N 0 0 247.298 0.361 10 0 BCAERN NC(=O)c1cc2ccc(N)cc2[nH]c1=O ZINC000028296529 181291991 /nfs/dbraw/zinc/29/19/91/181291991.db2.gz YTZQIWUPQIHJAY-UHFFFAOYSA-N 0 0 203.201 0.209 10 0 BCAERN O=Cc1cc(N2CCCNC(=O)C2)cs1 ZINC000160563314 538885351 /nfs/dbraw/zinc/88/53/51/538885351.db2.gz AFFAOECRACHVQD-UHFFFAOYSA-N 0 0 224.285 0.887 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)OCC1CC1 ZINC000189616604 357649795 /nfs/dbraw/zinc/64/97/95/357649795.db2.gz ZONXVGGCPCYWRN-VIFPVBQESA-N 0 0 236.275 0.729 10 0 BCAERN CCOC(=O)N1C[C@@H]2COC(=O)N[C@@H]2C1 ZINC000685949153 538892688 /nfs/dbraw/zinc/89/26/88/538892688.db2.gz LJSDYIHYRZRZDB-RNFRBKRXSA-N 0 0 214.221 0.183 10 0 BCAERN COCC1N=NC(=S)N1CC(F)F ZINC000685949557 538893078 /nfs/dbraw/zinc/89/30/78/538893078.db2.gz CICJLLXBMZCDBJ-UHFFFAOYSA-N 0 0 209.221 0.978 10 0 BCAERN COC(=O)Cn1c(C(F)(F)F)n[nH]c1=S ZINC000685950146 538893629 /nfs/dbraw/zinc/89/36/29/538893629.db2.gz PAORKXSYUNUZOE-UHFFFAOYSA-N 0 0 241.194 0.759 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000189935711 357676908 /nfs/dbraw/zinc/67/69/08/357676908.db2.gz ARTLHKVCFSXWPE-BDAKNGLRSA-N 0 0 228.292 0.135 10 0 BCAERN COCCNC(=O)[C@H]1CCCO[C@H]1C ZINC000190201915 357692718 /nfs/dbraw/zinc/69/27/18/357692718.db2.gz AJSRQQJZQDEDFG-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)Nc1nncn1C ZINC000190281528 357698674 /nfs/dbraw/zinc/69/86/74/357698674.db2.gz IYLFNRXSAODRTF-SFYZADRCSA-N 0 0 224.264 0.569 10 0 BCAERN COCCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190316697 357700478 /nfs/dbraw/zinc/70/04/78/357700478.db2.gz WXZSBAACAVFIIF-VHSXEESVSA-N 0 0 215.293 0.954 10 0 BCAERN CC(C)CNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000191113687 357752001 /nfs/dbraw/zinc/75/20/01/357752001.db2.gz QFDDZBSTNFWSEC-VIFPVBQESA-N 0 0 227.308 0.562 10 0 BCAERN CCn1ncnc1CN1C[C@H](C)O[C@@H](C)C1 ZINC000193291740 357873177 /nfs/dbraw/zinc/87/31/77/357873177.db2.gz PFTVSLIMJXRPMB-UWVGGRQHSA-N 0 0 224.308 0.907 10 0 BCAERN C[C@@H]1C[C@H](O)CC[N@@H+]1CC(=O)NC(C)(C)C ZINC000639940656 357955538 /nfs/dbraw/zinc/95/55/38/357955538.db2.gz LAWGUPMLJSMODE-NXEZZACHSA-N 0 0 228.336 0.746 10 0 BCAERN CO[C@@H](C)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000168652251 134238734 /nfs/dbraw/zinc/23/87/34/134238734.db2.gz VIAMWJJSWNTKRL-WDEREUQCSA-N 0 0 226.320 0.718 10 0 BCAERN NN[C@H](c1cccnc1N)C(F)(F)F ZINC000169055507 358098606 /nfs/dbraw/zinc/09/86/06/358098606.db2.gz QJWFDROTXARUBF-RXMQYKEDSA-N 0 0 206.171 0.731 10 0 BCAERN NN[C@@H](c1cccnc1N)C(F)(F)F ZINC000169055434 358098981 /nfs/dbraw/zinc/09/89/81/358098981.db2.gz QJWFDROTXARUBF-YFKPBYRVSA-N 0 0 206.171 0.731 10 0 BCAERN NC(=O)c1ccc(CN2CCOC2=O)c(N)c1 ZINC000037274003 181295260 /nfs/dbraw/zinc/29/52/60/181295260.db2.gz TZNGZIUOEOIPGC-UHFFFAOYSA-N 0 0 235.243 0.320 10 0 BCAERN OCC#Cc1cc2c(ncnc2Cl)[nH]1 ZINC000222453184 358173424 /nfs/dbraw/zinc/17/34/24/358173424.db2.gz REEDMCOLUHXDJZ-UHFFFAOYSA-N 0 0 207.620 0.955 10 0 BCAERN O=C1CCCN1c1cnc2cccnn21 ZINC000584613704 358278010 /nfs/dbraw/zinc/27/80/10/358278010.db2.gz DLUUNEHRDRBSAW-UHFFFAOYSA-N 0 0 202.217 0.856 10 0 BCAERN COC(=O)[C@@H]1NCCOc2cc(OC)ccc21 ZINC000584614966 358279550 /nfs/dbraw/zinc/27/95/50/358279550.db2.gz BKFFWJULOKKADI-LLVKDONJSA-N 0 0 237.255 0.891 10 0 BCAERN Nc1ccc(S(N)(=O)=O)c(OC(F)F)c1 ZINC000584596558 358254111 /nfs/dbraw/zinc/25/41/11/358254111.db2.gz UUFBUFHRAINRJA-UHFFFAOYSA-N 0 0 238.215 0.518 10 0 BCAERN OC1CN(c2cccc(C3OCCO3)n2)C1 ZINC000584631047 358255737 /nfs/dbraw/zinc/25/57/37/358255737.db2.gz NQQWPFPNKXZJBD-UHFFFAOYSA-N 0 0 222.244 0.308 10 0 BCAERN CC(=O)O[C@@H]1CC[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000584601440 358258574 /nfs/dbraw/zinc/25/85/74/358258574.db2.gz RZQKLDYWJBDSNR-URLYPYJESA-N 0 0 244.243 0.575 10 0 BCAERN CC(=O)OC1[C@H](OC(C)=O)CC[C@H]1OC(C)=O ZINC000584601439 358258839 /nfs/dbraw/zinc/25/88/39/358258839.db2.gz RZQKLDYWJBDSNR-NXEZZACHSA-N 0 0 244.243 0.575 10 0 BCAERN CC(=O)C[C@H]1[C@@H](OC(C)=O)CC(=O)N1C ZINC000584608779 358269041 /nfs/dbraw/zinc/26/90/41/358269041.db2.gz IJFWVGIYWXSOTM-IUCAKERBSA-N 0 0 213.233 0.128 10 0 BCAERN CC(=O)OC[C@@H]1[C@@H](OC(C)=O)CCN1C(C)=O ZINC000584608469 358269160 /nfs/dbraw/zinc/26/91/60/358269160.db2.gz VXUQLCYOZGDFPZ-MNOVXSKESA-N 0 0 243.259 0.102 10 0 BCAERN CC[C@@H]1NS(=O)(=O)N[C@@H]1c1ccccc1 ZINC000584609010 358269822 /nfs/dbraw/zinc/26/98/22/358269822.db2.gz VCWOAICEGMQEQV-VHSXEESVSA-N 0 0 226.301 0.944 10 0 BCAERN C/C=C(\COCOC)C(=O)NC(=O)OC ZINC000584610266 358273318 /nfs/dbraw/zinc/27/33/18/358273318.db2.gz VXBINCZPZYJISP-QPJJXVBHSA-N 0 0 217.221 0.436 10 0 BCAERN CC(=O)[C@]1(O)Cc2cc(F)ccc2C1=O ZINC000584610539 358273799 /nfs/dbraw/zinc/27/37/99/358273799.db2.gz OGTWPRZGJDAXCM-LLVKDONJSA-N 0 0 208.188 0.885 10 0 BCAERN CO[C@H](C)C(=O)N1[C@@H](C)COC[C@@H]1C ZINC000172574652 134268240 /nfs/dbraw/zinc/26/82/40/134268240.db2.gz AQKAQSCAHZHATL-XHNCKOQMSA-N 0 0 201.266 0.657 10 0 BCAERN COC(=O)C(C)(CC[C@H]1CO1)C(=O)OC ZINC000584626453 358295780 /nfs/dbraw/zinc/29/57/80/358295780.db2.gz BLAYRRPMMVSLHW-ZETCQYMHSA-N 0 0 216.233 0.518 10 0 BCAERN CCOC(=O)c1cnc(N)c(Br)n1 ZINC000584628178 358297291 /nfs/dbraw/zinc/29/72/91/358297291.db2.gz BUMFRCRCLKTOAX-UHFFFAOYSA-N 0 0 246.064 0.998 10 0 BCAERN COC(=O)c1ccc(N2CCOCC2)cn1 ZINC000584629719 358299110 /nfs/dbraw/zinc/29/91/10/358299110.db2.gz PFAUODSVIDRPDO-UHFFFAOYSA-N 0 0 222.244 0.705 10 0 BCAERN CO[C@@H]1CO[C@H]2O[C@H](C)O[C@@H]2[C@H]1OC ZINC000584630659 358300425 /nfs/dbraw/zinc/30/04/25/358300425.db2.gz RXDIZIHHHMUOFM-ZEBDFXRSSA-N 0 0 204.222 0.134 10 0 BCAERN CS(=O)(=O)c1nc2c(c[n+]([O-])cc2F)s1 ZINC000584649621 358304208 /nfs/dbraw/zinc/30/42/08/358304208.db2.gz DNOWVRFLOKBYND-UHFFFAOYSA-N 0 0 248.260 0.472 10 0 BCAERN O=C1c2ccccc2[C@@]2(O)N=C3CCCN3[C@]12O ZINC000584653962 358308368 /nfs/dbraw/zinc/30/83/68/358308368.db2.gz BKJLHPHRCLFLAW-STQMWFEESA-N 0 0 244.250 0.225 10 0 BCAERN CCCCCC[C@H]1NS(=O)(=O)N=C1N ZINC000584657230 358308634 /nfs/dbraw/zinc/30/86/34/358308634.db2.gz DXNYYPRXFRMOOQ-SSDOTTSWSA-N 0 0 219.310 0.740 10 0 BCAERN COC(=O)C1=C[C@]2(C)OC[C@@H](C(C)C)N2C1=O ZINC000584659670 358311404 /nfs/dbraw/zinc/31/14/04/358311404.db2.gz PJEURVCXMFQVDE-CABZTGNLSA-N 0 0 239.271 0.699 10 0 BCAERN COC(=O)[C@@H]1C(=O)CC2(CCCCC2)NC1=O ZINC000584616585 358281453 /nfs/dbraw/zinc/28/14/53/358281453.db2.gz GZWYLGCVCKFSEC-SECBINFHSA-N 0 0 239.271 0.568 10 0 BCAERN CN(C)C1=C(Cl)C(=O)O[C@@H]1N(C)C ZINC000584631247 358282708 /nfs/dbraw/zinc/28/27/08/358282708.db2.gz HRFUQZGCEZBGAJ-ZETCQYMHSA-N 0 0 204.657 0.443 10 0 BCAERN CCOC(=O)/C(NC=O)=C(/C)Br ZINC000584647225 358332076 /nfs/dbraw/zinc/33/20/76/358332076.db2.gz SKZNZFRVOAZNRW-AATRIKPKSA-N 0 0 236.065 0.922 10 0 BCAERN CN(C)c1cc(C(=O)N2CCCC(=O)C2)ccn1 ZINC000584633349 358317016 /nfs/dbraw/zinc/31/70/16/358317016.db2.gz FYKIKJSWPPELQR-UHFFFAOYSA-N 0 0 247.298 0.953 10 0 BCAERN CS(=O)(=O)N1CCC2=C(C1)OCC2 ZINC000584639750 358325645 /nfs/dbraw/zinc/32/56/45/358325645.db2.gz JNMQUIPVWGAHDW-UHFFFAOYSA-N 0 0 203.263 0.326 10 0 BCAERN CN(C(=O)NCCO)C(=O)OC(C)(C)C ZINC000584642431 358327888 /nfs/dbraw/zinc/32/78/88/358327888.db2.gz UDSGROXXADRBKG-UHFFFAOYSA-N 0 0 218.253 0.555 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)CC1CC(O)C1 ZINC000084452217 535421763 /nfs/dbraw/zinc/42/17/63/535421763.db2.gz YRRIDSDFNZFITA-XNWIYYODSA-N 0 0 215.293 0.641 10 0 BCAERN Cc1nnc([C@H]2CN(C(=O)C3CC3)CCO2)[nH]1 ZINC000173547220 134275608 /nfs/dbraw/zinc/27/56/08/134275608.db2.gz ZKDCKIKEQJSFRD-SECBINFHSA-N 0 0 236.275 0.423 10 0 BCAERN CCCCOC[C@@H](O)CNCc1nc(C)no1 ZINC000227889552 358365464 /nfs/dbraw/zinc/36/54/64/358365464.db2.gz PFBUNABWXWUCBX-JTQLQIEISA-N 0 0 243.307 0.645 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](CC(=O)[O-])C(C)C ZINC000227903150 358366306 /nfs/dbraw/zinc/36/63/06/358366306.db2.gz DVHTUQRIYZXGLR-NSHDSACASA-N 0 0 247.335 0.959 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](O)[C@H](CCO)C1 ZINC000160753987 358432553 /nfs/dbraw/zinc/43/25/53/358432553.db2.gz FVRXDXYQJSOHPF-ZJUUUORDSA-N 0 0 245.319 0.987 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)[C@@H]2CCCO2)C1 ZINC000135096900 325392727 /nfs/dbraw/zinc/39/27/27/325392727.db2.gz BJTHMWGPVNZWDR-BBBLOLIVSA-N 0 0 213.277 0.395 10 0 BCAERN COCC[C@](C)(O)CNC(=O)[C@@H](C)COC ZINC000174875935 134285106 /nfs/dbraw/zinc/28/51/06/134285106.db2.gz ZNTXOSRFFIIROQ-ONGXEEELSA-N 0 0 233.308 0.173 10 0 BCAERN C[C@H](CNC(=O)[C@H](C)C1CC1)N1CCOCC1 ZINC000175239307 134286466 /nfs/dbraw/zinc/28/64/66/134286466.db2.gz XOYJQWDBDQXWOT-GHMZBOCLSA-N 0 0 240.347 0.869 10 0 BCAERN O=C(N[C@@H]1CCCCC[C@@H]1O)[C@@H]1CCCO1 ZINC000130875004 358651119 /nfs/dbraw/zinc/65/11/19/358651119.db2.gz DIEHNVSHYIIJKM-VWYCJHECSA-N 0 0 227.304 0.975 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1CC(F)F ZINC000160799048 358658880 /nfs/dbraw/zinc/65/88/80/358658880.db2.gz JSYZERCOSXODAO-UHFFFAOYSA-N 0 0 210.567 0.455 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H](C)CS(C)(=O)=O ZINC000176483410 134291574 /nfs/dbraw/zinc/29/15/74/134291574.db2.gz FAIABCCJVSEJKH-IUCAKERBSA-N 0 0 235.349 0.828 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C[C@@H]1CCCO1 ZINC000160806214 358718553 /nfs/dbraw/zinc/71/85/53/358718553.db2.gz CSMUZPCZHKKOMQ-LURJTMIESA-N 0 0 230.651 0.369 10 0 BCAERN CSc1cncc(N[C@@H]2C[C@H]2CO)n1 ZINC000306151771 358917825 /nfs/dbraw/zinc/91/78/25/358917825.db2.gz DHFVOFSXJPKKKW-NKWVEPMBSA-N 0 0 211.290 0.991 10 0 BCAERN C[C@@H]1C[C@@H]1n1c(=O)cc(Cl)[nH]c1=O ZINC000160852947 358969097 /nfs/dbraw/zinc/96/90/97/358969097.db2.gz JQUKEWYQLXDDDG-UHNVWZDZSA-N 0 0 200.625 0.771 10 0 BCAERN CS(=O)(=O)c1cccc2c1NCCN2 ZINC000130240211 358974191 /nfs/dbraw/zinc/97/41/91/358974191.db2.gz WWCSZBUQBZBANC-UHFFFAOYSA-N 0 0 212.274 0.928 10 0 BCAERN COc1ccc([C@@H](O)c2cn[nH]n2)s1 ZINC000306159763 358954538 /nfs/dbraw/zinc/95/45/38/358954538.db2.gz DWYZCCKLOIKKJE-QMMMGPOBSA-N 0 0 211.246 0.957 10 0 BCAERN CO[C@@H](C)CC(=O)N[C@H]1CCCn2ncnc21 ZINC000177567977 134300293 /nfs/dbraw/zinc/30/02/93/134300293.db2.gz HDQNZUHZYRXAQC-IUCAKERBSA-N 0 0 238.291 0.654 10 0 BCAERN C[C@](N)(CO)c1nc(C(F)(F)F)no1 ZINC000306159358 358954993 /nfs/dbraw/zinc/95/49/93/358954993.db2.gz FFLCCVVMQUSQER-YFKPBYRVSA-N 0 0 211.143 0.255 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1Cc1nccs1 ZINC000160839356 358956826 /nfs/dbraw/zinc/95/68/26/358956826.db2.gz GOJAWENKNKTTCS-UHFFFAOYSA-N 0 0 243.675 0.695 10 0 BCAERN COc1nc(N2CCOCC2)c(C=O)s1 ZINC000306194683 359023480 /nfs/dbraw/zinc/02/34/80/359023480.db2.gz MYKXUCYSJKMOSC-UHFFFAOYSA-N 0 0 228.273 0.801 10 0 BCAERN Cc1nnc(S[C@@H]2COC[C@H]2O)s1 ZINC000306200381 359028314 /nfs/dbraw/zinc/02/83/14/359028314.db2.gz SUCAPVJMPAWRNW-PHDIDXHHSA-N 0 0 218.303 0.698 10 0 BCAERN O=C(c1[nH]ncc1Br)N1CC(F)C1 ZINC000306174924 358984276 /nfs/dbraw/zinc/98/42/76/358984276.db2.gz MKYGDUIENFTFJJ-UHFFFAOYSA-N 0 0 248.055 0.966 10 0 BCAERN C[C@@]1([C@H]2NC(=O)NC2=O)CCCS1 ZINC000306176178 358985739 /nfs/dbraw/zinc/98/57/39/358985739.db2.gz NQFOFXFBZMWGTR-XNCJUZBTSA-N 0 0 200.263 0.480 10 0 BCAERN CS[C@H]1CCCC[C@H]1NC(=S)NN ZINC000300393170 358987668 /nfs/dbraw/zinc/98/76/68/358987668.db2.gz WKRKFKUCEXXBNQ-RQJHMYQMSA-N 0 0 219.379 0.998 10 0 BCAERN CCN1C(=O)[C@@H](C)N[C@@H]1c1nccs1 ZINC000306179804 358992638 /nfs/dbraw/zinc/99/26/38/358992638.db2.gz RIBZUOAYSUDNTH-RQJHMYQMSA-N 0 0 211.290 0.982 10 0 BCAERN NS(=O)(=O)NNc1cccc(Cl)c1 ZINC000306183113 359000191 /nfs/dbraw/zinc/00/01/91/359000191.db2.gz YMUDCIRHSODIET-UHFFFAOYSA-N 0 0 221.669 0.460 10 0 BCAERN Nc1ccc(Cl)cc1S(=O)(=O)CCO ZINC000130279141 359001689 /nfs/dbraw/zinc/00/16/89/359001689.db2.gz ZAVQQIAOIIMSBO-UHFFFAOYSA-N 0 0 235.692 0.688 10 0 BCAERN Nc1ccc([S@](=O)CCO)c(F)c1 ZINC000130282526 359002689 /nfs/dbraw/zinc/00/26/89/359002689.db2.gz WFHSLJLKQZCSHE-ZDUSSCGKSA-N 0 0 203.238 0.508 10 0 BCAERN Nc1cccc(Cl)c1S(=O)(=O)CCO ZINC000130286833 359012512 /nfs/dbraw/zinc/01/25/12/359012512.db2.gz LHEZEQYEKKDJQC-UHFFFAOYSA-N 0 0 235.692 0.688 10 0 BCAERN CC[C@H](O)CN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000246987436 359180173 /nfs/dbraw/zinc/18/01/73/359180173.db2.gz NAXAWQRVJWGKKZ-VHSXEESVSA-N 0 0 240.307 0.257 10 0 BCAERN C[C@@H](CN1[C@H](C)COC[C@@H]1C)CS(C)(=O)=O ZINC000246497079 359127809 /nfs/dbraw/zinc/12/78/09/359127809.db2.gz ISXWAJWSBGUUQF-GARJFASQSA-N 0 0 249.376 0.776 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2cccnc2)C1 ZINC000074773330 359128866 /nfs/dbraw/zinc/12/88/66/359128866.db2.gz SFMVMHUNPZGZNP-NSHDSACASA-N 0 0 235.287 0.142 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2ccccn2)C1 ZINC000074884830 359133640 /nfs/dbraw/zinc/13/36/40/359133640.db2.gz SQSMYBJTGIBOPD-JTQLQIEISA-N 0 0 235.287 0.142 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@H]2CCOC2=O)cn1 ZINC000247532912 359231907 /nfs/dbraw/zinc/23/19/07/359231907.db2.gz OJVFDJAZEDEMCJ-QWRGUYRKSA-N 0 0 235.287 0.873 10 0 BCAERN CSC[C@H]1NC(=S)N(C(C)C)C1=O ZINC000306206284 359296449 /nfs/dbraw/zinc/29/64/49/359296449.db2.gz BVHUETFEPWNOFJ-ZCFIWIBFSA-N 0 0 218.347 0.843 10 0 BCAERN CC1(C)OCC[C@@H]1N1CCC(=O)CC1=O ZINC000306209046 359301943 /nfs/dbraw/zinc/30/19/43/359301943.db2.gz HRPDSWBFIZFJBE-VIFPVBQESA-N 0 0 211.261 0.745 10 0 BCAERN CC1(C)C[C@@]2(C[NH2+]C[C@@H]2C(=O)[O-])CCO1 ZINC000069548232 359309938 /nfs/dbraw/zinc/30/99/38/359309938.db2.gz OQIPYWMBDMIQTC-LDYMZIIASA-N 0 0 213.277 0.866 10 0 BCAERN O=C([C@H]1[C@@H]2COC[C@@H]21)N1CC[C@H](CCO)C1 ZINC000385558521 359329825 /nfs/dbraw/zinc/32/98/25/359329825.db2.gz ONNBCQRGCDYERV-ZNSHCXBVSA-N 0 0 225.288 0.110 10 0 BCAERN CN1CC(NC(=O)c2cncc(Cl)n2)C1 ZINC000306217177 359330658 /nfs/dbraw/zinc/33/06/58/359330658.db2.gz QDOIRIBRSJXBRM-UHFFFAOYSA-N 0 0 226.667 0.174 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCOC1(C)C ZINC000306241795 359424162 /nfs/dbraw/zinc/42/41/62/359424162.db2.gz RVPFSWRJMBZVPO-MRVPVSSYSA-N 0 0 221.322 0.882 10 0 BCAERN Cc1ccc(OS(N)(=O)=O)c(Cl)n1 ZINC000306260570 359478663 /nfs/dbraw/zinc/47/86/63/359478663.db2.gz KKVWDUODKQRAQE-UHFFFAOYSA-N 0 0 222.653 0.626 10 0 BCAERN C[N@H+](CC(=O)[O-])[C@@]1(C)CCC[C@]1(C)O ZINC000306250203 359448242 /nfs/dbraw/zinc/44/82/42/359448242.db2.gz YLASBRVLNUWJNB-UWVGGRQHSA-N 0 0 201.266 0.696 10 0 BCAERN CCNC(=O)C(C)(C)Nc1ncns1 ZINC000306249836 359450181 /nfs/dbraw/zinc/45/01/81/359450181.db2.gz YEYJYOZHVXHNGJ-UHFFFAOYSA-N 0 0 214.294 0.865 10 0 BCAERN CC[C@@H]1CC[C@H](C)N(S(N)(=O)=O)C1 ZINC000306253391 359462375 /nfs/dbraw/zinc/46/23/75/359462375.db2.gz SOBGCEVBPQHCSD-JGVFFNPUSA-N 0 0 206.311 0.700 10 0 BCAERN CC[C@H](O)C(=O)N1CCS[C@@H](C)C1 ZINC000306247157 359439033 /nfs/dbraw/zinc/43/90/33/359439033.db2.gz VYWBTQCANCGQKA-YUMQZZPRSA-N 0 0 203.307 0.721 10 0 BCAERN O[C@@H]1COCC[C@@H]1NCc1cscn1 ZINC000623765322 359644286 /nfs/dbraw/zinc/64/42/86/359644286.db2.gz QVUUKIYCPYOLAW-DTWKUNHWSA-N 0 0 214.290 0.383 10 0 BCAERN Nc1ccc(C(=O)CN2CCOCC2)cc1N ZINC000036197445 359661551 /nfs/dbraw/zinc/66/15/51/359661551.db2.gz NHNQTYFDVRYDOC-UHFFFAOYSA-N 0 0 235.287 0.366 10 0 BCAERN C[C@@H](O)CNC(=O)c1cnc(Cl)nc1 ZINC000306356758 359683273 /nfs/dbraw/zinc/68/32/73/359683273.db2.gz UAWZNUPCCOWHIA-RXMQYKEDSA-N 0 0 215.640 0.241 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)OC2CCC2)C1 ZINC000322180059 259493810 /nfs/dbraw/zinc/49/38/10/259493810.db2.gz HDFRRWFRJKSUNZ-WPRPVWTQSA-N 0 0 229.276 0.757 10 0 BCAERN O=C1CN(C/C(Cl)=C\Cl)CCN1 ZINC000306359375 359685604 /nfs/dbraw/zinc/68/56/04/359685604.db2.gz BYVJJJUFIWEAFF-ZZXKWVIFSA-N 0 0 209.076 0.737 10 0 BCAERN Cc1cc([C@@H](N)CS(C)(=O)=O)c(C)o1 ZINC000069693789 359796733 /nfs/dbraw/zinc/79/67/33/359796733.db2.gz KJPMCIYWSXQTLH-VIFPVBQESA-N 0 0 217.290 0.941 10 0 BCAERN C[NH2+][C@H]1CCN([C@H]2CCSC2)C1=O ZINC000231355338 359905390 /nfs/dbraw/zinc/90/53/90/359905390.db2.gz DKLZORNSSJLCHS-YUMQZZPRSA-N 0 0 200.307 0.312 10 0 BCAERN CON(C)C(=O)c1ccc(Br)nn1 ZINC000306434406 359930724 /nfs/dbraw/zinc/93/07/24/359930724.db2.gz ZXEPTFICYFBGOP-UHFFFAOYSA-N 0 0 246.064 0.873 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NC(C)(C)CO)O1 ZINC000088141815 359938349 /nfs/dbraw/zinc/93/83/49/359938349.db2.gz VEJNALLIMKKDEX-JGVFFNPUSA-N 0 0 201.266 0.441 10 0 BCAERN O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCO[C@H](CO)C1 ZINC000612626272 359944604 /nfs/dbraw/zinc/94/46/04/359944604.db2.gz KCECPSNYMGRXIW-ZDCRXTMVSA-N 0 0 225.288 0.252 10 0 BCAERN CN(C[C@@H]1CCCCO1)C(=O)[C@H]1COCCN1 ZINC000088371944 359949675 /nfs/dbraw/zinc/94/96/75/359949675.db2.gz XVOMIYGHKQKQFF-WDEREUQCSA-N 0 0 242.319 0.002 10 0 BCAERN Brc1ccn(Cc2nn[nH]n2)n1 ZINC000306438579 359950378 /nfs/dbraw/zinc/95/03/78/359950378.db2.gz MRTVUMQSABBXCB-UHFFFAOYSA-N 0 0 229.041 0.207 10 0 BCAERN O=C1NCC[C@H]1Sc1nncs1 ZINC000306442476 360012263 /nfs/dbraw/zinc/01/22/63/360012263.db2.gz KRKJRUFERZBAEQ-SCSAIBSYSA-N 0 0 201.276 0.519 10 0 BCAERN O=C1CN[C@@H](c2occc2Br)N1 ZINC000306448406 360023928 /nfs/dbraw/zinc/02/39/28/360023928.db2.gz ICQMGPUJIJWPNQ-SSDOTTSWSA-N 0 0 231.049 0.760 10 0 BCAERN NC(=O)[C@H]1CSCN1C1CCCC1 ZINC000306452866 360034662 /nfs/dbraw/zinc/03/46/62/360034662.db2.gz XPCRLBOPUUFCBR-MRVPVSSYSA-N 0 0 200.307 0.789 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000628521481 360037254 /nfs/dbraw/zinc/03/72/54/360037254.db2.gz LLFHQFOFLCZYCF-BJDJZHNGSA-N 0 0 241.331 0.482 10 0 BCAERN NC(=S)N1CCC2(C1)CCOCC2 ZINC000306471178 360094607 /nfs/dbraw/zinc/09/46/07/360094607.db2.gz RRWOFXVPZDRALG-UHFFFAOYSA-N 0 0 200.307 0.733 10 0 BCAERN COC(=O)[C@]1(O)CCO[C@H](C(F)(F)F)C1 ZINC000306460000 360058154 /nfs/dbraw/zinc/05/81/54/360058154.db2.gz FGPFKBOXSVVVFM-FSPLSTOPSA-N 0 0 228.166 0.632 10 0 BCAERN CCC(=O)[C@H](C)N1CCC[S@](=O)CC1 ZINC000306463642 360070197 /nfs/dbraw/zinc/07/01/97/360070197.db2.gz BLBQSOQCPKIONU-XPTSAGLGSA-N 0 0 217.334 0.808 10 0 BCAERN C[C@H](CC(F)F)Nc1ncnc(N)n1 ZINC000306461864 360072323 /nfs/dbraw/zinc/07/23/23/360072323.db2.gz GQKLWVZFKOYDOK-SCSAIBSYSA-N 0 0 203.196 0.909 10 0 BCAERN Cn1ncnc1C(=O)[C@]1(C)CCCCO1 ZINC000306466929 360078872 /nfs/dbraw/zinc/07/88/72/360078872.db2.gz LIRSOTQTKXPMRA-JTQLQIEISA-N 0 0 209.249 0.957 10 0 BCAERN Cc1n[nH]c(C(=O)N2CC2)c1Br ZINC000306481475 360142583 /nfs/dbraw/zinc/14/25/83/360142583.db2.gz HFVNEASADDOSCS-UHFFFAOYSA-N 0 0 230.065 0.936 10 0 BCAERN CCn1ncnc1C(=O)c1cn(C)cn1 ZINC000306476101 360110482 /nfs/dbraw/zinc/11/04/82/360110482.db2.gz XPMUPNBCEHTZSL-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN CCC[C@@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000091785177 360131082 /nfs/dbraw/zinc/13/10/82/360131082.db2.gz FHSLSZJDPVUIBU-RKDXNWHRSA-N 0 0 228.292 0.135 10 0 BCAERN CCCCCCN1CCOC[C@@H]1C(N)=O ZINC000092230395 360157701 /nfs/dbraw/zinc/15/77/01/360157701.db2.gz IXJLSDLUJQRJRY-SNVBAGLBSA-N 0 0 214.309 0.753 10 0 BCAERN CNC(=O)C[C@@H](C)Nc1ncc(N)s1 ZINC000306488274 360165683 /nfs/dbraw/zinc/16/56/83/360165683.db2.gz JZHTWQDXCNLPKW-RXMQYKEDSA-N 0 0 214.294 0.662 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCCC[C@@H]1O ZINC000309376004 491147731 /nfs/dbraw/zinc/14/77/31/491147731.db2.gz QFFHKQMGNFXNBI-ZJUUUORDSA-N 0 0 223.276 0.303 10 0 BCAERN CC[C@H](C(N)=O)N(C)C[C@@H]1CCC[N@@H+]1CC ZINC000092665709 360187934 /nfs/dbraw/zinc/18/79/34/360187934.db2.gz OMDCATVHDHKBGD-WDEREUQCSA-N 0 0 227.352 0.666 10 0 BCAERN CC(C)C(=O)N1CCC[S@](=O)CC1 ZINC000306492661 360219418 /nfs/dbraw/zinc/21/94/18/360219418.db2.gz XXXDOLRBWYVAMD-ZDUSSCGKSA-N 0 0 203.307 0.623 10 0 BCAERN CNC(=O)N(C)C1CCS(=O)CC1 ZINC000306503864 360301187 /nfs/dbraw/zinc/30/11/87/360301187.db2.gz XDMFGWJBBMQAPG-UHFFFAOYSA-N 0 0 204.295 0.169 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@@H]1CCSC1 ZINC000231416485 360273390 /nfs/dbraw/zinc/27/33/90/360273390.db2.gz LWIBEHKDFAPRJD-SCSAIBSYSA-N 0 0 203.292 0.538 10 0 BCAERN C[C@@H]1CCC[C@H]([C@@H]2NC(=O)[C@H]3COCCN32)C1 ZINC000093884206 360286218 /nfs/dbraw/zinc/28/62/18/360286218.db2.gz MLWRCQQOYRXAON-WRWGMCAJSA-N 0 0 238.331 0.969 10 0 BCAERN Cc1nnsc1Cn1cc(C=O)nn1 ZINC000306514726 360338090 /nfs/dbraw/zinc/33/80/90/360338090.db2.gz BCDDPOULEQNWKJ-UHFFFAOYSA-N 0 0 209.234 0.299 10 0 BCAERN Cn1nncc1-n1ccc(Br)n1 ZINC000306515247 360341092 /nfs/dbraw/zinc/34/10/92/360341092.db2.gz VYUWEVKGUSYDKZ-UHFFFAOYSA-N 0 0 228.053 0.763 10 0 BCAERN CN1CC[C@H]([N@H+](C)[C@@H]2CC[C@@H]2C(=O)[O-])C1 ZINC000306517493 360344326 /nfs/dbraw/zinc/34/43/26/360344326.db2.gz FXWHYLYCMLFOEG-LPEHRKFASA-N 0 0 212.293 0.486 10 0 BCAERN NC(=O)NC(=O)c1ncncc1Br ZINC000306518183 360345503 /nfs/dbraw/zinc/34/55/03/360345503.db2.gz BENLVQMQHZIWMG-UHFFFAOYSA-N 0 0 245.036 0.048 10 0 BCAERN CC(C)[C@@H]1CCCC[C@@H]1NS(N)(=O)=O ZINC000161037896 360345586 /nfs/dbraw/zinc/34/55/86/360345586.db2.gz DFRAHVBHQCHWEA-IUCAKERBSA-N 0 0 220.338 0.994 10 0 BCAERN O=C(N=S1(=O)CCCC1)[C@H]1CCN1 ZINC000306519098 360346991 /nfs/dbraw/zinc/34/69/91/360346991.db2.gz IBUVAXXZYIREMZ-SSDOTTSWSA-N 0 0 202.279 0.137 10 0 BCAERN O=C(Nc1cc(Cl)[nH]n1)[C@@H]1CCO1 ZINC000306529012 360377985 /nfs/dbraw/zinc/37/79/85/360377985.db2.gz FCJANHBGFCUPKU-BYPYZUCNSA-N 0 0 201.613 0.791 10 0 BCAERN Cc1c[nH]c([C@@H](O)CS(C)(=O)=O)c1C ZINC000306529159 360378042 /nfs/dbraw/zinc/37/80/42/360378042.db2.gz CBWMGGZYLGWHKY-QMMMGPOBSA-N 0 0 217.290 0.710 10 0 BCAERN CC(C)[C@@H]1CCCC[C@H]1NS(N)(=O)=O ZINC000161038113 360357715 /nfs/dbraw/zinc/35/77/15/360357715.db2.gz DFRAHVBHQCHWEA-DTWKUNHWSA-N 0 0 220.338 0.994 10 0 BCAERN C[C@H]1C[C@H](Nc2ncnc(N)n2)CS1 ZINC000306561809 360437839 /nfs/dbraw/zinc/43/78/39/360437839.db2.gz CANQWTQWINQMSZ-WDSKDSINSA-N 0 0 211.294 0.760 10 0 BCAERN N[C@@H](CC(F)F)c1nn2cnnc2s1 ZINC000306561678 360438830 /nfs/dbraw/zinc/43/88/30/360438830.db2.gz NLSBBEKNQQVHIJ-VKHMYHEASA-N 0 0 219.220 0.841 10 0 BCAERN COC1(C(=O)[O-])CC[NH+](C2CSC2)CC1 ZINC000306563196 360439967 /nfs/dbraw/zinc/43/99/67/360439967.db2.gz DBKDMQZPUNRLLH-UHFFFAOYSA-N 0 0 231.317 0.667 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CCCO1 ZINC000614138821 363731283 /nfs/dbraw/zinc/73/12/83/363731283.db2.gz CLYZSHWXCDZEPA-KXUCPTDWSA-N 0 0 213.277 0.585 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cnccn1 ZINC000614141202 363732459 /nfs/dbraw/zinc/73/24/59/363732459.db2.gz LRLMBSTYOKHFKO-BDAKNGLRSA-N 0 0 221.260 0.510 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccn[nH]1 ZINC000614143944 363733425 /nfs/dbraw/zinc/73/34/25/363733425.db2.gz LDLKSOQOALUPQJ-JGVFFNPUSA-N 0 0 209.249 0.443 10 0 BCAERN CCC(=O)CN1C[C@H](C)CS1(=O)=O ZINC000306540248 360405479 /nfs/dbraw/zinc/40/54/79/360405479.db2.gz ONRVGCIWBJKYTR-ZETCQYMHSA-N 0 0 205.279 0.247 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000614144506 363733827 /nfs/dbraw/zinc/73/38/27/363733827.db2.gz PSGUXLOOVXEISM-NXEZZACHSA-N 0 0 223.276 0.453 10 0 BCAERN CN(C)C(=O)Cn1cc(Cl)c(N)n1 ZINC000069759682 360408123 /nfs/dbraw/zinc/40/81/23/360408123.db2.gz YKHDVLKZGNSOBD-UHFFFAOYSA-N 0 0 202.645 0.207 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)C1CCOCC1 ZINC000614147307 363734909 /nfs/dbraw/zinc/73/49/09/363734909.db2.gz WYXIBNQSCWQLTR-MNOVXSKESA-N 0 0 227.304 0.833 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000614146793 363734988 /nfs/dbraw/zinc/73/49/88/363734988.db2.gz XGEHXNYGROSYOE-VPOLOUISSA-N 0 0 227.304 0.831 10 0 BCAERN CNc1ccc(C(=O)N2CC(O)C2)s1 ZINC000306544363 360413286 /nfs/dbraw/zinc/41/32/86/360413286.db2.gz UWDKAVBCASCUPA-UHFFFAOYSA-N 0 0 212.274 0.607 10 0 BCAERN C[C@@H]1N[C@H](C)N([C@@H]2CCSC2)C1=O ZINC000231457751 360415308 /nfs/dbraw/zinc/41/53/08/360415308.db2.gz WZWOFYNQVBZNHI-BIIVOSGPSA-N 0 0 200.307 0.658 10 0 BCAERN CC(=O)CC(=O)N1CCSC[C@@H]1C ZINC000069762209 360423392 /nfs/dbraw/zinc/42/33/92/360423392.db2.gz UMXXZMOPDCXHRO-ZETCQYMHSA-N 0 0 201.291 0.929 10 0 BCAERN Cc1nnc([C@]2(O)CSC[C@@H]2C)n1C ZINC000306550896 360424572 /nfs/dbraw/zinc/42/45/72/360424572.db2.gz CQVVUAYEXXIRBZ-RCOVLWMOSA-N 0 0 213.306 0.694 10 0 BCAERN COc1nc([C@H](N)c2cn[nH]c2)cs1 ZINC000306553777 360426775 /nfs/dbraw/zinc/42/67/75/360426775.db2.gz HAKUSGQTUCMJOZ-SSDOTTSWSA-N 0 0 210.262 0.923 10 0 BCAERN CC(=O)N1CC[C@@H](C)S(=O)(=O)CC1 ZINC000306554117 360428940 /nfs/dbraw/zinc/42/89/40/360428940.db2.gz KAVSEDXBOSGIGQ-SSDOTTSWSA-N 0 0 205.279 0.042 10 0 BCAERN OCc1csc(N2CCC[C@@H]2CO)n1 ZINC000306558552 360432685 /nfs/dbraw/zinc/43/26/85/360432685.db2.gz PNIBUKNVEBIIPG-MRVPVSSYSA-N 0 0 214.290 0.597 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])CCS1 ZINC000306558144 360432693 /nfs/dbraw/zinc/43/26/93/360432693.db2.gz JYEYTZUXOZPXGI-HTQZYQBOSA-N 0 0 218.322 0.226 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](N)C(=O)[O-])CCS1 ZINC000306558146 360432870 /nfs/dbraw/zinc/43/28/70/360432870.db2.gz JYEYTZUXOZPXGI-SFYZADRCSA-N 0 0 218.322 0.226 10 0 BCAERN CC[C@H]1NCN([C@H]2CCSC2)C1=O ZINC000231468183 360432950 /nfs/dbraw/zinc/43/29/50/360432950.db2.gz XJRXWDDADSQZFI-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN Cn1cc(Br)c(CNC(N)=S)n1 ZINC000306559984 360434083 /nfs/dbraw/zinc/43/40/83/360434083.db2.gz RAUNHMLNYSSSAA-UHFFFAOYSA-N 0 0 249.137 0.516 10 0 BCAERN CC1(C)C[C@@H]1[C@@H]1CS(=O)(=O)CCN1 ZINC000306580376 360471877 /nfs/dbraw/zinc/47/18/77/360471877.db2.gz NTMRQYHWJLLVKN-SFYZADRCSA-N 0 0 203.307 0.419 10 0 BCAERN Nc1nnc(S[C@H]2CCNC2=O)s1 ZINC000306581678 360478896 /nfs/dbraw/zinc/47/88/96/360478896.db2.gz ZXPSIXAOQQJCOG-VKHMYHEASA-N 0 0 216.291 0.101 10 0 BCAERN C[C@@H](O)CNC(=O)C1=CCCSC1 ZINC000306582061 360479808 /nfs/dbraw/zinc/47/98/08/360479808.db2.gz HYTSLWBOQJQPNG-SSDOTTSWSA-N 0 0 201.291 0.547 10 0 BCAERN NC(=O)c1ccc(OCCn2ccc(N)n2)cc1 ZINC000071378921 181301547 /nfs/dbraw/zinc/30/15/47/181301547.db2.gz XVPVUJPZFCZSNM-UHFFFAOYSA-N 0 0 246.270 0.643 10 0 BCAERN CNC(=O)CSc1nc(N)ncc1Cl ZINC000300775122 360488164 /nfs/dbraw/zinc/48/81/64/360488164.db2.gz DPFJHZHIPMCSSW-UHFFFAOYSA-N 0 0 232.696 0.550 10 0 BCAERN Cc1nnc(C(=O)c2nccn2C)n1C ZINC000306586902 360492503 /nfs/dbraw/zinc/49/25/03/360492503.db2.gz ULNOCKPPRCZHRE-UHFFFAOYSA-N 0 0 205.221 0.088 10 0 BCAERN CC(C)[C@@](C)(CO)Nc1nc(N)ns1 ZINC000306589422 360494469 /nfs/dbraw/zinc/49/44/69/360494469.db2.gz UJRBAOIHWUUSKP-MRVPVSSYSA-N 0 0 216.310 0.939 10 0 BCAERN CNC(=O)NCCNc1ncc(N)s1 ZINC000306589836 360495269 /nfs/dbraw/zinc/49/52/69/360495269.db2.gz XLNIYURSSMZXLW-UHFFFAOYSA-N 0 0 215.282 0.066 10 0 BCAERN C[C@H]1C[C@@H](Nc2nnc(CN)o2)CS1 ZINC000306573468 360463190 /nfs/dbraw/zinc/46/31/90/360463190.db2.gz IFRPUEQJLLLBQZ-NTSWFWBYSA-N 0 0 214.294 0.834 10 0 BCAERN Cn1nncc1Sc1ncccc1N ZINC000300827062 360524047 /nfs/dbraw/zinc/52/40/47/360524047.db2.gz GWSUCASWLHICNP-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN O[C@@H]1COC[C@H]1SC1CCOCC1 ZINC000306602395 360531194 /nfs/dbraw/zinc/53/11/94/360531194.db2.gz LIICNRUTLPWHSM-RKDXNWHRSA-N 0 0 204.291 0.658 10 0 BCAERN CC(C)CNC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000006616091 360536092 /nfs/dbraw/zinc/53/60/92/360536092.db2.gz ATKVIIYVTZIEPA-JTQLQIEISA-N 0 0 248.348 0.519 10 0 BCAERN Cc1nonc1Cn1cc(Cl)c(N)n1 ZINC000069795329 360557049 /nfs/dbraw/zinc/55/70/49/360557049.db2.gz SWIWUCPGASFJSA-UHFFFAOYSA-N 0 0 213.628 0.858 10 0 BCAERN NC(=O)c1cccc(OC2CC2)c1C(N)=O ZINC000095736921 181305610 /nfs/dbraw/zinc/30/56/10/181305610.db2.gz FPOKPGVMBLISLK-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN O=C1CCOC2(CCS(=O)(=O)CC2)C1 ZINC000069853212 360726959 /nfs/dbraw/zinc/72/69/59/360726959.db2.gz RYTLFDXQQBWYNJ-UHFFFAOYSA-N 0 0 218.274 0.313 10 0 BCAERN NC(=O)c1cccnc1N[C@@H]1CCCC[C@H]1O ZINC000052007197 181307390 /nfs/dbraw/zinc/30/73/90/181307390.db2.gz UCWNGYZZPFRNSZ-NXEZZACHSA-N 0 0 235.287 0.896 10 0 BCAERN NC(=O)c1cccnc1NC[C@H]1COCCO1 ZINC000038062159 181307162 /nfs/dbraw/zinc/30/71/62/181307162.db2.gz NQCMSJYXSJUCBM-QMMMGPOBSA-N 0 0 237.259 0.008 10 0 BCAERN NC(=O)c1cnc(-c2cccs2)nc1N ZINC000076900952 181308448 /nfs/dbraw/zinc/30/84/48/181308448.db2.gz XEVPVQKWWRSBRO-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN NC(=O)c1cnc(CCc2ccccc2)nc1N ZINC000076898868 181308697 /nfs/dbraw/zinc/30/86/97/181308697.db2.gz UIGCBSDSLXWRTC-UHFFFAOYSA-N 0 0 242.282 0.943 10 0 BCAERN NC(=O)c1cccnc1NC[C@H]1CCCO1 ZINC000020549222 181307787 /nfs/dbraw/zinc/30/77/87/181307787.db2.gz CKESWKYBTDXHAC-MRVPVSSYSA-N 0 0 221.260 0.771 10 0 BCAERN NC(=O)c1nccnc1Br ZINC000098181184 181312315 /nfs/dbraw/zinc/31/23/15/181312315.db2.gz LPDAVYRYSWZHHX-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN O=C(NC[C@H]1C[C@@H](O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000629075119 360863940 /nfs/dbraw/zinc/86/39/40/360863940.db2.gz JPGVEENEULZHNT-HBKXCPMBSA-N 0 0 209.289 0.920 10 0 BCAERN NC(=O)c1snc(-c2cccnc2)c1N ZINC000077013058 181315294 /nfs/dbraw/zinc/31/52/94/181315294.db2.gz QNIQNVBFOSKOHR-UHFFFAOYSA-N 0 0 220.257 0.886 10 0 BCAERN NC(=S)CCN1C(=O)NC2(CCCC2)C1=O ZINC000019483769 181315068 /nfs/dbraw/zinc/31/50/68/181315068.db2.gz UZXILYZZYRYSLM-UHFFFAOYSA-N 0 0 241.316 0.527 10 0 BCAERN NC(=S)CN1C(=O)NC2(CCCC2)C1=O ZINC000019518359 181316325 /nfs/dbraw/zinc/31/63/25/181316325.db2.gz NBQQNLGLQGGXER-UHFFFAOYSA-N 0 0 227.289 0.137 10 0 BCAERN NC(=S)CCn1cc(F)ccc1=O ZINC000057836844 181316682 /nfs/dbraw/zinc/31/66/82/181316682.db2.gz HQKNUEKSYDABMU-UHFFFAOYSA-N 0 0 200.238 0.664 10 0 BCAERN Cc1[nH]ccc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629236314 360963543 /nfs/dbraw/zinc/96/35/43/360963543.db2.gz SCEHIZUJXYHYGK-VHSXEESVSA-N 0 0 224.260 0.203 10 0 BCAERN CC1CC(C(=O)N[C@@H]2CCOC[C@H]2O)C1 ZINC000629235613 360963648 /nfs/dbraw/zinc/96/36/48/360963648.db2.gz PPXSAIQDZXFKNQ-YDYPAMBWSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@H](C(=O)N[C@H]1CCOC[C@H]1O)C1CC1 ZINC000629235832 360963804 /nfs/dbraw/zinc/96/38/04/360963804.db2.gz QBOSKXDUNDJXJP-UJNFCWOMSA-N 0 0 213.277 0.299 10 0 BCAERN Cc1cscc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629234899 360964220 /nfs/dbraw/zinc/96/42/20/360964220.db2.gz MTFRNQQRSYDXSE-VHSXEESVSA-N 0 0 241.312 0.936 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629239869 360964462 /nfs/dbraw/zinc/96/44/62/360964462.db2.gz VTUWTQPBNJTUER-RCWTZXSCSA-N 0 0 227.304 0.689 10 0 BCAERN Cc1cscc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629234897 360964844 /nfs/dbraw/zinc/96/48/44/360964844.db2.gz MTFRNQQRSYDXSE-UWVGGRQHSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@@H]1CCOC[C@H]1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000629237594 360965070 /nfs/dbraw/zinc/96/50/70/360965070.db2.gz KGFRFTXPGMYVBB-RCZSTQMZSA-N 0 0 225.288 0.299 10 0 BCAERN Cc1ccncc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629238095 360966523 /nfs/dbraw/zinc/96/65/23/360966523.db2.gz UAPCUZKQGCKRHD-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN CO[C@H](C)CCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629240703 360968099 /nfs/dbraw/zinc/96/80/99/360968099.db2.gz XMDHETBMPIAZFY-UTLUCORTSA-N 0 0 231.292 0.068 10 0 BCAERN CC(F)(F)CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629241865 360969073 /nfs/dbraw/zinc/96/90/73/360969073.db2.gz ZVFGCIHQKMNRPZ-BQBZGAKWSA-N 0 0 223.219 0.298 10 0 BCAERN Cc1csc(C(=O)N[C@@H]2CCOC[C@@H]2O)c1 ZINC000629245710 360970146 /nfs/dbraw/zinc/97/01/46/360970146.db2.gz NGDQWNMMLOCAMV-BDAKNGLRSA-N 0 0 241.312 0.936 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2O)cs1 ZINC000629246972 360970994 /nfs/dbraw/zinc/97/09/94/360970994.db2.gz ZUZIXDVKSUKWNN-UWVGGRQHSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CCC(F)(F)C1 ZINC000629245145 360973102 /nfs/dbraw/zinc/97/31/02/360973102.db2.gz USSOKGOXLCHUEL-YIZRAAEISA-N 0 0 249.257 0.688 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629216796 360953846 /nfs/dbraw/zinc/95/38/46/360953846.db2.gz LPJWHGZHXZRRTN-BDAKNGLRSA-N 0 0 201.266 0.299 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccc(F)cc1 ZINC000629216971 360954196 /nfs/dbraw/zinc/95/41/96/360954196.db2.gz RAXWDMDHXHOMLW-QWRGUYRKSA-N 0 0 239.246 0.705 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cc(Cl)c[nH]1 ZINC000629219648 360955836 /nfs/dbraw/zinc/95/58/36/360955836.db2.gz CCPWLXOHLCEIDH-CBAPKCEASA-N 0 0 244.678 0.548 10 0 BCAERN CCCCCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629222529 360956433 /nfs/dbraw/zinc/95/64/33/360956433.db2.gz CICSFCMSLMDPGD-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN CCCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629224912 360958028 /nfs/dbraw/zinc/95/80/28/360958028.db2.gz NQVCSEGGUWSUPU-IUCAKERBSA-N 0 0 201.266 0.443 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccccc1O ZINC000629227723 360959092 /nfs/dbraw/zinc/95/90/92/360959092.db2.gz YREMQLXJFGVTFW-KOLCDFICSA-N 0 0 237.255 0.272 10 0 BCAERN Cc1ccccc1CC(=O)N[C@H]1CCOC[C@@H]1O ZINC000629227497 360959361 /nfs/dbraw/zinc/95/93/61/360959361.db2.gz UWTYWJUKCXUUMH-STQMWFEESA-N 0 0 249.310 0.804 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccc(Cl)o1 ZINC000629228704 360959935 /nfs/dbraw/zinc/95/99/35/360959935.db2.gz RPODECMKTHBGHE-NKWVEPMBSA-N 0 0 245.662 0.813 10 0 BCAERN CC(C)[C@H](C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629233293 360961004 /nfs/dbraw/zinc/96/10/04/360961004.db2.gz SSFPZANSBOLUSL-GUBZILKMSA-N 0 0 215.293 0.545 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1cncc(F)c1 ZINC000629232579 360962362 /nfs/dbraw/zinc/96/23/62/360962362.db2.gz FABZOXGRPLMMSB-UWVGGRQHSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(CC1CCC1)N[C@H]1CCOC[C@@H]1O ZINC000629235468 360963056 /nfs/dbraw/zinc/96/30/56/360963056.db2.gz JJYLUIQCHKQAQI-UWVGGRQHSA-N 0 0 213.277 0.443 10 0 BCAERN CSc1nc2[nH]c(=S)[nH]c2c(N)n1 ZINC000238388318 360989037 /nfs/dbraw/zinc/98/90/37/360989037.db2.gz SEZGXTGNCXSEAA-UHFFFAOYSA-N 0 0 213.291 0.946 10 0 BCAERN NC(=S)c1nc2c(s1)COCC2 ZINC000075851818 181321278 /nfs/dbraw/zinc/32/12/78/181321278.db2.gz HGVUXHNZAJGJMB-UHFFFAOYSA-N 0 0 200.288 0.850 10 0 BCAERN NC(=S)c1cncc(-n2ccnc2)n1 ZINC000013000294 181321725 /nfs/dbraw/zinc/32/17/25/181321725.db2.gz AHFRTCGOSSPEJB-UHFFFAOYSA-N 0 0 205.246 0.297 10 0 BCAERN NC(=S)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000019484592 181321000 /nfs/dbraw/zinc/32/10/00/181321000.db2.gz JMYLQEXXLNAZJH-UHFFFAOYSA-N 0 0 234.280 0.974 10 0 BCAERN NC(=S)c1ccccc1CN1C(=O)CNC1=O ZINC000019439752 181321807 /nfs/dbraw/zinc/32/18/07/181321807.db2.gz YTAFNFQLTIJCLM-UHFFFAOYSA-N 0 0 249.295 0.373 10 0 BCAERN NC(=S)c1nccnc1NC1CCOCC1 ZINC000054397459 181323287 /nfs/dbraw/zinc/32/32/87/181323287.db2.gz RAUJRVOHZGXTPC-UHFFFAOYSA-N 0 0 238.316 0.702 10 0 BCAERN NC(=S)c1ncn2c1NC(=S)CC2 ZINC000000007604 181322763 /nfs/dbraw/zinc/32/27/63/181322763.db2.gz KAPMDAGUWONALY-UHFFFAOYSA-N 0 0 212.303 0.660 10 0 BCAERN NC(=O)c1ccc(=O)[nH]c1OC(F)(F)F ZINC000238623510 361166953 /nfs/dbraw/zinc/16/69/53/361166953.db2.gz MWXGNXQQHYSTHV-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN NS(=O)(=O)c1ccncc1OC(F)(F)F ZINC000238629149 361167868 /nfs/dbraw/zinc/16/78/68/361167868.db2.gz RMBCHSOTEANXDG-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN NC(=O)c1[nH]ccc(=O)c1OC(F)(F)F ZINC000238662850 361175155 /nfs/dbraw/zinc/17/51/55/361175155.db2.gz QDKRDQYFMRRTDA-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN CCN(C)S(=O)(=O)c1cc(N)cs1 ZINC000041043938 361182103 /nfs/dbraw/zinc/18/21/03/361182103.db2.gz XUAQOROIRLDUDC-UHFFFAOYSA-N 0 0 220.319 0.971 10 0 BCAERN CC(C)(C)OCC(=O)NCC1CC(O)C1 ZINC000158171213 361183145 /nfs/dbraw/zinc/18/31/45/361183145.db2.gz LIFZJZCOPBUEJT-UHFFFAOYSA-N 0 0 215.293 0.689 10 0 BCAERN COC(=O)[C@@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000249100968 361203151 /nfs/dbraw/zinc/20/31/51/361203151.db2.gz PLDYQTWLUKNKLC-HTQZYQBOSA-N 0 0 235.305 0.077 10 0 BCAERN C[C@H](NC(=O)C1CC(F)(F)C1)C(N)=O ZINC000306614942 361164571 /nfs/dbraw/zinc/16/45/71/361164571.db2.gz AVURMRVNXBSXRF-BYPYZUCNSA-N 0 0 206.192 0.022 10 0 BCAERN CCNC(=O)[C@H](C)Nc1nncs1 ZINC000069966295 361239251 /nfs/dbraw/zinc/23/92/51/361239251.db2.gz MZOXPAOBRZREIJ-YFKPBYRVSA-N 0 0 200.267 0.475 10 0 BCAERN C/C=C/CS(=O)(=O)Cc1nnnn1C(C)C ZINC000171063224 361297721 /nfs/dbraw/zinc/29/77/21/361297721.db2.gz INSQHEYFTYEEDD-SNAWJCMRSA-N 0 0 244.320 0.745 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)C(F)(F)CN)[C@@H]1C ZINC000306629586 361299743 /nfs/dbraw/zinc/29/97/43/361299743.db2.gz KBONSXKXOHNKGU-FSDSQADBSA-N 0 0 206.236 0.741 10 0 BCAERN Nn1c(=S)[nH]nc1[C@H]1CCSC1 ZINC000069985365 361320281 /nfs/dbraw/zinc/32/02/81/361320281.db2.gz YUJQANDBMIIPBU-BYPYZUCNSA-N 0 0 202.308 0.875 10 0 BCAERN [NH3+]C1(C(=O)[O-])CCC(O)(C(F)(F)F)CC1 ZINC000068576962 181329745 /nfs/dbraw/zinc/32/97/45/181329745.db2.gz WMLNROFNNLPEMH-UHFFFAOYSA-N 0 0 227.182 0.636 10 0 BCAERN CCOCCC(=O)N1CC[C@H](CCO)C1 ZINC000162398620 361350353 /nfs/dbraw/zinc/35/03/53/361350353.db2.gz STVVHHOBPDYFTN-SNVBAGLBSA-N 0 0 215.293 0.644 10 0 BCAERN C[C@@H](Nc1ncnc(Cl)c1N)[C@H](C)O ZINC000231521570 361333870 /nfs/dbraw/zinc/33/38/70/361333870.db2.gz HLCIADODRYBTST-UHNVWZDZSA-N 0 0 216.672 0.893 10 0 BCAERN COCCC(=O)N1CC[C@@H](CCO)C1 ZINC000162409482 361349854 /nfs/dbraw/zinc/34/98/54/361349854.db2.gz PPMHAXDKLBZQMT-VIFPVBQESA-N 0 0 201.266 0.254 10 0 BCAERN NC(=O)NC(=O)CC[C@H]1CCCCO1 ZINC000070045013 361384926 /nfs/dbraw/zinc/38/49/26/361384926.db2.gz WLSSZKHFUCACKA-SSDOTTSWSA-N 0 0 200.238 0.531 10 0 BCAERN CC1(O)CN(c2ccc(S(C)(=O)=O)cn2)C1 ZINC000381389702 361385838 /nfs/dbraw/zinc/38/58/38/361385838.db2.gz NBOLNTGFNLIKKS-UHFFFAOYSA-N 0 0 242.300 0.056 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCO[C@@H]2C)CCOC1 ZINC000353456811 366789120 /nfs/dbraw/zinc/78/91/20/366789120.db2.gz DVHIVNQNARWZPB-FXPVBKGRSA-N 0 0 229.276 0.086 10 0 BCAERN CCONCC(=O)NCc1ccccc1 ZINC000070267359 361501543 /nfs/dbraw/zinc/50/15/43/361501543.db2.gz KZXLTWLRDRWZRH-UHFFFAOYSA-N 0 0 208.261 0.844 10 0 BCAERN Nc1ccncc1C(=O)CN1CCCC1 ZINC000306639068 361590930 /nfs/dbraw/zinc/59/09/30/361590930.db2.gz CVIZXGJKZWBRAY-UHFFFAOYSA-N 0 0 205.261 0.942 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@H](O)[C@@H]1C ZINC000448549060 201215869 /nfs/dbraw/zinc/21/58/69/201215869.db2.gz JNAUBRLJONCGLS-UWVGGRQHSA-N 0 0 239.323 0.599 10 0 BCAERN [NH3+]C1CC(NS(=O)(=O)c2cccs2)C1 ZINC000036265936 181340298 /nfs/dbraw/zinc/34/02/98/181340298.db2.gz OKKJBHBWDPUMHJ-UHFFFAOYSA-N 0 0 232.330 0.516 10 0 BCAERN CCc1nc2sc(N)nn2c(=O)c1C ZINC000070601852 361586050 /nfs/dbraw/zinc/58/60/50/361586050.db2.gz WEMLUGZFIQGWFO-UHFFFAOYSA-N 0 0 210.262 0.604 10 0 BCAERN C[C@H]1C(=O)NCCN1c1ccc(C=O)s1 ZINC000070609446 361614741 /nfs/dbraw/zinc/61/47/41/361614741.db2.gz XQTFPZVYFZHFSW-ZETCQYMHSA-N 0 0 224.285 0.885 10 0 BCAERN CC1(C)CC[C@H](O)[C@@H](S(C)(=O)=O)C1 ZINC000070655004 361698892 /nfs/dbraw/zinc/69/88/92/361698892.db2.gz SYOSPMFPSFCNTK-YUMQZZPRSA-N 0 0 206.307 0.971 10 0 BCAERN [NH3+]C1CCN(Cc2cc(C(=O)[O-])co2)CC1 ZINC000051330491 181345465 /nfs/dbraw/zinc/34/54/65/181345465.db2.gz PNQJDZQIWYRHJD-UHFFFAOYSA-N 0 0 224.260 0.901 10 0 BCAERN Cc1ccn([C@H]2CCS(=O)(=O)C2)n1 ZINC000070687905 361722562 /nfs/dbraw/zinc/72/25/62/361722562.db2.gz MQJWTIXXSCRSCF-QMMMGPOBSA-N 0 0 200.263 0.551 10 0 BCAERN O=C1CC[C@@H](CNc2nsnc2Cl)N1 ZINC000070681421 361713940 /nfs/dbraw/zinc/71/39/40/361713940.db2.gz YNLSEYFPBFAKLC-BYPYZUCNSA-N 0 0 232.696 0.882 10 0 BCAERN O=C(NC[C@@H]1CCCC12CC2)[C@H]1CNC(=O)C1 ZINC000629833421 361731742 /nfs/dbraw/zinc/73/17/42/361731742.db2.gz KLNNRQWNCHAZFZ-ZJUUUORDSA-N 0 0 236.315 0.819 10 0 BCAERN O=C(NC[C@H]1CCCC12CC2)[C@@H]1CNC(=O)C1 ZINC000629833419 361732394 /nfs/dbraw/zinc/73/23/94/361732394.db2.gz KLNNRQWNCHAZFZ-VHSXEESVSA-N 0 0 236.315 0.819 10 0 BCAERN COC(=O)CNC(=O)NCc1ccccc1 ZINC000027357672 363913397 /nfs/dbraw/zinc/91/33/97/363913397.db2.gz AACINJLVXUDHBK-UHFFFAOYSA-N 0 0 222.244 0.659 10 0 BCAERN CO[C@@H](Cn1cccc(N)c1=O)C1CC1 ZINC000400193570 541306150 /nfs/dbraw/zinc/30/61/50/541306150.db2.gz YFNMQUZZIRFOHY-JTQLQIEISA-N 0 0 208.261 0.856 10 0 BCAERN O=S1(=O)CC[C@H](COc2ccccc2)N1 ZINC000142234286 541307863 /nfs/dbraw/zinc/30/78/63/541307863.db2.gz PWNOTOHJYUPKNK-SECBINFHSA-N 0 0 227.285 0.757 10 0 BCAERN COC(OC)C1C(=O)CC(C)CC1=O ZINC000307407403 541315606 /nfs/dbraw/zinc/31/56/06/541315606.db2.gz DMYNDXHEVROFII-UHFFFAOYSA-N 0 0 200.234 0.790 10 0 BCAERN CCC(=O)[C@H](C)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000252602542 363986902 /nfs/dbraw/zinc/98/69/02/363986902.db2.gz NFQBXCPJHAKNMC-ZXFLCMHBSA-N 0 0 220.290 0.007 10 0 BCAERN Nc1nc(Br)n([C@@H]2CCOC2)n1 ZINC000725249139 541330607 /nfs/dbraw/zinc/33/06/07/541330607.db2.gz NKKZGVPWOOIPBT-SCSAIBSYSA-N 0 0 233.069 0.584 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250639407 364045713 /nfs/dbraw/zinc/04/57/13/364045713.db2.gz GTMMOPGZQNGFNH-JXUBOQSCSA-N 0 0 222.288 0.427 10 0 BCAERN CC12CCC(CS(N)(=O)=O)(CC1)CO2 ZINC000725254584 541331708 /nfs/dbraw/zinc/33/17/08/541331708.db2.gz ABYRFCBENUHGLW-UHFFFAOYSA-N 0 0 219.306 0.624 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000040469512 181354930 /nfs/dbraw/zinc/35/49/30/181354930.db2.gz SOHLEIBBXFHYGU-UHFFFAOYSA-N 0 0 228.635 0.935 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1CSC1 ZINC000630391772 364098323 /nfs/dbraw/zinc/09/83/23/364098323.db2.gz DIBFNCZAMLNZMR-XPUUQOCRSA-N 0 0 228.317 0.133 10 0 BCAERN CC1(C)OC[C@@H]([C@@H](O)CNC(=O)C2CCC2)O1 ZINC000725269041 541338098 /nfs/dbraw/zinc/33/80/98/541338098.db2.gz JIPQTPMTSJTMQQ-UWVGGRQHSA-N 0 0 243.303 0.415 10 0 BCAERN CC1(C)OC[C@H]([C@H](O)CNC(=O)C2CCC2)O1 ZINC000725269040 541338106 /nfs/dbraw/zinc/33/81/06/541338106.db2.gz JIPQTPMTSJTMQQ-NXEZZACHSA-N 0 0 243.303 0.415 10 0 BCAERN CC(C)C(=O)NC[C@@H](O)[C@@H]1COC(C)(C)O1 ZINC000725268952 541338632 /nfs/dbraw/zinc/33/86/32/541338632.db2.gz IGJIGHAGYSWMRO-BDAKNGLRSA-N 0 0 231.292 0.271 10 0 BCAERN CCOC(=O)c1nc(N)nc(N2CCCC2)n1 ZINC000725269880 541338979 /nfs/dbraw/zinc/33/89/79/541338979.db2.gz GHEHDRHIJLEFBK-UHFFFAOYSA-N 0 0 237.263 0.231 10 0 BCAERN CN(C)c1ccc(C(=O)N[C@@H]2CCNC2=O)cc1 ZINC000622134068 370728406 /nfs/dbraw/zinc/72/84/06/370728406.db2.gz UWJSQSTUHLLVJW-LLVKDONJSA-N 0 0 247.298 0.371 10 0 BCAERN C[NH2+]CCOCCN=c1nc(C(C)C)[n-]s1 ZINC000630531785 364224571 /nfs/dbraw/zinc/22/45/71/364224571.db2.gz ZJSZIDOXDCIYAN-UHFFFAOYSA-N 0 0 244.364 0.731 10 0 BCAERN CCOC(=O)c1nn(CCF)cc1N ZINC000229727453 541355643 /nfs/dbraw/zinc/35/56/43/541355643.db2.gz PFDXGJDXAGGHQT-UHFFFAOYSA-N 0 0 201.201 0.612 10 0 BCAERN CCOC(=O)c1noc(C[C@H]2CCCO2)n1 ZINC000080109150 541355774 /nfs/dbraw/zinc/35/57/74/541355774.db2.gz SBSOVECUTWPQTM-SSDOTTSWSA-N 0 0 226.232 0.968 10 0 BCAERN CCCS(=O)(=O)N[C@@H]1CCO[C@H]1C ZINC000134272293 364396862 /nfs/dbraw/zinc/39/68/62/364396862.db2.gz UFVIXADZHZUPRO-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CO[C@]1(C(=O)N2C[C@@H](C)[C@H](C)C2)CCOC1 ZINC000356038542 366842844 /nfs/dbraw/zinc/84/28/44/366842844.db2.gz NNNJDCRTQXUGHN-CKYFFXLPSA-N 0 0 227.304 0.906 10 0 BCAERN [NH3+][C@@H]1C[C@H](S(=O)(=O)[O-])[C@@H]2CCCC[C@H]2[C@H]1O ZINC000245224569 364524769 /nfs/dbraw/zinc/52/47/69/364524769.db2.gz YXCMEZXASDZXGG-GRDBIXFFSA-N 0 0 249.332 0.141 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)C1CSC1 ZINC000630764681 364543073 /nfs/dbraw/zinc/54/30/73/364543073.db2.gz ZHWLFXNXTBJPMJ-IUCAKERBSA-N 0 0 215.318 0.769 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)[C@H]1C ZINC000247101886 364617957 /nfs/dbraw/zinc/61/79/57/364617957.db2.gz WGNCWOWMERVRAU-VGMNWLOBSA-N 0 0 210.277 0.379 10 0 BCAERN [NH3+]CCC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501562 181369099 /nfs/dbraw/zinc/36/90/99/181369099.db2.gz JZFLYLQSHRNSAH-JGVFFNPUSA-N 0 0 214.265 0.095 10 0 BCAERN [NH3+]CCCCCNc1ccn([O-])c(=O)n1 ZINC000049050580 181375393 /nfs/dbraw/zinc/37/53/93/181375393.db2.gz ZAPMQYOCCLDIJN-UHFFFAOYSA-N 0 0 212.253 0.022 10 0 BCAERN [NH3+]CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000037796940 181376250 /nfs/dbraw/zinc/37/62/50/181376250.db2.gz QMODQSKSCJIRQG-ZJUUUORDSA-N 0 0 242.319 0.733 10 0 BCAERN [NH3+]CCCCNC(=O)CC1(C(=O)[O-])CCCC1 ZINC000037796948 181376320 /nfs/dbraw/zinc/37/63/20/181376320.db2.gz FLKGUOZGKFDVBQ-UHFFFAOYSA-N 0 0 242.319 0.877 10 0 BCAERN COC(=O)CNC[C@]12CCC[C@H]1OCC2 ZINC000675054334 541434108 /nfs/dbraw/zinc/43/41/08/541434108.db2.gz GMTDNJIOFUMUGZ-MWLCHTKSSA-N 0 0 213.277 0.708 10 0 BCAERN CC1CC(CNC(=O)[C@H]2CNC(=O)C2)C1 ZINC000622240082 370790122 /nfs/dbraw/zinc/79/01/22/370790122.db2.gz AKNSXERJCJKOGZ-AMDVSUOASA-N 0 0 210.277 0.285 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000112282853 541453737 /nfs/dbraw/zinc/45/37/37/541453737.db2.gz OMCGHRRIURMVND-NXEZZACHSA-N 0 0 241.287 0.577 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H](C)COC)CCO1 ZINC000171526460 365209215 /nfs/dbraw/zinc/20/92/15/365209215.db2.gz VZGHLPKCTKYXLV-NXEZZACHSA-N 0 0 215.293 0.906 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@H](C)COC ZINC000171532526 365211281 /nfs/dbraw/zinc/21/12/81/365211281.db2.gz XZBXQMOTYWMBLO-SECBINFHSA-N 0 0 231.292 0.681 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H](OC)C1 ZINC000171541453 365212290 /nfs/dbraw/zinc/21/22/90/365212290.db2.gz DEFDRIVJRNKCJX-ZJUUUORDSA-N 0 0 215.293 0.906 10 0 BCAERN C[C@H]1CN(C(=O)C(=O)NC2CC2)CCS1 ZINC000172216189 365301710 /nfs/dbraw/zinc/30/17/10/365301710.db2.gz IRWMKKCEWDNACU-ZETCQYMHSA-N 0 0 228.317 0.229 10 0 BCAERN CCC(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000174348624 365482712 /nfs/dbraw/zinc/48/27/12/365482712.db2.gz QZOKHYSZAYXXEY-VHSXEESVSA-N 0 0 214.309 0.310 10 0 BCAERN O=Cc1cnc(N2CC3(COC3)C2)nc1 ZINC000675064023 541466047 /nfs/dbraw/zinc/46/60/47/541466047.db2.gz GIFUMPLCLAHIOW-UHFFFAOYSA-N 0 0 205.217 0.126 10 0 BCAERN CC[C@H]1N[C@@H](CC)[C@@H](C)S(=O)(=O)[C@H]1C(=O)[O-] ZINC000675074350 541467485 /nfs/dbraw/zinc/46/74/85/541467485.db2.gz FQWOOJVEORYBEH-BZNPZCIMSA-N 0 0 249.332 0.403 10 0 BCAERN COCC(=O)c1cnnn1CC(F)F ZINC000675080353 541468327 /nfs/dbraw/zinc/46/83/27/541468327.db2.gz OKOOQUZCFRSKAD-UHFFFAOYSA-N 0 0 205.164 0.372 10 0 BCAERN OCC[C@H]1CNc2nc(C(F)F)nn2C1 ZINC000312901203 541468982 /nfs/dbraw/zinc/46/89/82/541468982.db2.gz TYSVOPIIWIDDPU-YFKPBYRVSA-N 0 0 218.207 0.640 10 0 BCAERN OCC[C@@H]1CNc2nc(C(F)F)nn2C1 ZINC000312901199 541468989 /nfs/dbraw/zinc/46/89/89/541468989.db2.gz TYSVOPIIWIDDPU-RXMQYKEDSA-N 0 0 218.207 0.640 10 0 BCAERN Cc1nnsc1-c1nc(N)nc(Cl)n1 ZINC000137373782 541491889 /nfs/dbraw/zinc/49/18/89/541491889.db2.gz XZNIJJNLORKKAI-UHFFFAOYSA-N 0 0 228.668 0.934 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H](C)C[C@H](C)N2 ZINC000232307591 541504146 /nfs/dbraw/zinc/50/41/46/541504146.db2.gz WUJIAXLVOMDBGU-NTSWFWBYSA-N 0 0 210.237 0.830 10 0 BCAERN COC(=O)[C@@H]1Cc2ccc3c(c2O1)OCO3 ZINC000685952029 541497293 /nfs/dbraw/zinc/49/72/93/541497293.db2.gz POTZEVGHBGKUTK-QMMMGPOBSA-N 0 0 222.196 0.892 10 0 BCAERN CCOC(=O)[C@@H]1CNc2cc(C)nn2C1 ZINC000233989916 541510353 /nfs/dbraw/zinc/51/03/53/541510353.db2.gz NMSXCQSLVTWXTO-MRVPVSSYSA-N 0 0 209.249 0.796 10 0 BCAERN CCOC(=O)[C@@H]1CNc2ncnn2[C@@H]1C ZINC000233990947 541511100 /nfs/dbraw/zinc/51/11/00/541511100.db2.gz LTTOZYHDLQEMMD-RNFRBKRXSA-N 0 0 210.237 0.444 10 0 BCAERN CC(C)c1nc2n(n1)C[C@H](CCO)CN2 ZINC000232806396 541508012 /nfs/dbraw/zinc/50/80/12/541508012.db2.gz OWIZDHBWMBXVPM-MRVPVSSYSA-N 0 0 210.281 0.826 10 0 BCAERN [NH3+][C@@H](Cn1ncc2ccccc21)C(=O)[O-] ZINC000006118694 541508861 /nfs/dbraw/zinc/50/88/61/541508861.db2.gz VXGGDWZWROEXQG-QMMMGPOBSA-N 0 0 205.217 0.448 10 0 BCAERN CCOC(=O)c1noc(COCCOC)n1 ZINC000233703913 541509457 /nfs/dbraw/zinc/50/94/57/541509457.db2.gz FVKHIMPUNJGFRD-UHFFFAOYSA-N 0 0 230.220 0.409 10 0 BCAERN CCOC(=O)c1noc(-c2cn(C)cn2)n1 ZINC000233717889 541509837 /nfs/dbraw/zinc/50/98/37/541509837.db2.gz UQXGCSNLPHAFAC-UHFFFAOYSA-N 0 0 222.204 0.647 10 0 BCAERN CC[C@@H]1[C@@H](C)CNc2nc(C(N)=O)nn21 ZINC000233929094 541510088 /nfs/dbraw/zinc/51/00/88/541510088.db2.gz RUYLPJQBUDNVNO-NTSWFWBYSA-N 0 0 209.253 0.390 10 0 BCAERN COC(=O)c1cn(Cc2nc(C)c(C)o2)nn1 ZINC000068918615 370860205 /nfs/dbraw/zinc/86/02/05/370860205.db2.gz JYLIKROIBIUPOH-UHFFFAOYSA-N 0 0 236.231 0.718 10 0 BCAERN CCOCCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000385046565 367778391 /nfs/dbraw/zinc/77/83/91/367778391.db2.gz RYYZZQUFKIYUBM-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN CCOC(=O)CCN(C)C(=O)[C@@H]1OCC[C@@H]1C ZINC000163864499 202791983 /nfs/dbraw/zinc/79/19/83/202791983.db2.gz OIGPNUYIMATUQT-GXSJLCMTSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](O)[C@@H]2C)O1 ZINC000385094382 367788025 /nfs/dbraw/zinc/78/80/25/367788025.db2.gz YNOKGCFLWQXPJR-VPOLOUISSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](O)[C@H]2C)O1 ZINC000385094060 367788182 /nfs/dbraw/zinc/78/81/82/367788182.db2.gz YNOKGCFLWQXPJR-CHWFTXMASA-N 0 0 227.304 0.926 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)CCCCO ZINC000399218283 367907898 /nfs/dbraw/zinc/90/78/98/367907898.db2.gz VAGQVUNYDDINNM-UWVGGRQHSA-N 0 0 215.293 0.521 10 0 BCAERN CC[C@H]1[C@@H](CO)CCN1C(=O)[C@H]1CCCO1 ZINC000386014860 367897210 /nfs/dbraw/zinc/89/72/10/367897210.db2.gz UXFAJIFVHYFPFG-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H](NC1=N[C@H](C)C[C@H](C)S1)C(N)=O ZINC000252754050 368016333 /nfs/dbraw/zinc/01/63/33/368016333.db2.gz IDIRZJAVJBACCX-DSYKOEDSSA-N 0 0 215.322 0.720 10 0 BCAERN C[C@H](C[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1)C(=O)[O-] ZINC000252865043 368161994 /nfs/dbraw/zinc/16/19/94/368161994.db2.gz LSKKPKHPBMQUCQ-KATARQTJSA-N 0 0 213.277 0.410 10 0 BCAERN CO[C@H]1[C@H](OC2CCOCC2)C[C@@H]1O ZINC000252864507 368162052 /nfs/dbraw/zinc/16/20/52/368162052.db2.gz PXYNRYINHAAJQM-IVZWLZJFSA-N 0 0 202.250 0.330 10 0 BCAERN C[C@H]([C@@H]1CCOC1)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000252945704 368170147 /nfs/dbraw/zinc/17/01/47/368170147.db2.gz MDGGOOYOBUOPBA-BBBLOLIVSA-N 0 0 213.277 0.960 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000615751292 368250111 /nfs/dbraw/zinc/25/01/11/368250111.db2.gz WSAYODFUVMKCIF-AEJSXWLSSA-N 0 0 231.292 0.020 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cnns1 ZINC000615695089 368208591 /nfs/dbraw/zinc/20/85/91/368208591.db2.gz XHGJRMNTZNKOPK-BQBZGAKWSA-N 0 0 227.289 0.571 10 0 BCAERN O[C@@H]1COC[C@H]1[NH2+]C[C@H]1CSCCS1 ZINC000253028209 368303443 /nfs/dbraw/zinc/30/34/43/368303443.db2.gz PCBXDWKSVCJHDS-DJLDLDEBSA-N 0 0 235.374 0.184 10 0 BCAERN COC(=O)C[C@H](C(=O)OC)C(C)(C)C(=O)OC ZINC000196826234 368309830 /nfs/dbraw/zinc/30/98/30/368309830.db2.gz JQZBCMNJXDJLFQ-SSDOTTSWSA-N 0 0 246.259 0.538 10 0 BCAERN Cn1c(Cl)cc(N2CCOCC2)cc1=O ZINC000225982024 368368135 /nfs/dbraw/zinc/36/81/35/368368135.db2.gz CYNHETLKBXAIEE-UHFFFAOYSA-N 0 0 228.679 0.875 10 0 BCAERN COC(=O)NCc1cc(C(N)=O)ccc1C ZINC000224778647 368368369 /nfs/dbraw/zinc/36/83/69/368368369.db2.gz BCECVGQLNZOUQZ-UHFFFAOYSA-N 0 0 222.244 0.950 10 0 BCAERN CCOC(=O)Cn1c(C#N)cnc(Cl)c1=O ZINC000137382822 368344397 /nfs/dbraw/zinc/34/43/97/368344397.db2.gz MAJCRFANKOMQFP-UHFFFAOYSA-N 0 0 241.634 0.331 10 0 BCAERN CCOC(=O)C[C@H]1C[C@H](CO)OC(C)(C)O1 ZINC000147417910 368350838 /nfs/dbraw/zinc/35/08/38/368350838.db2.gz CHYUYMSRHNTVHQ-RKDXNWHRSA-N 0 0 232.276 0.842 10 0 BCAERN COC(=O)C[C@@H]1NC(=O)c2cc(O)ccc21 ZINC000201083645 368353950 /nfs/dbraw/zinc/35/39/50/368353950.db2.gz PENPNQLCTYZFIS-VIFPVBQESA-N 0 0 221.212 0.740 10 0 BCAERN Cc1c(Br)c(CO)nn1C ZINC000142561065 368391295 /nfs/dbraw/zinc/39/12/95/368391295.db2.gz XSECUJSMUXCNJW-UHFFFAOYSA-N 0 0 205.055 0.983 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@H]1CO ZINC000079034302 368463760 /nfs/dbraw/zinc/46/37/60/368463760.db2.gz VWVWYFVYZSIVFW-RKDXNWHRSA-N 0 0 231.292 0.739 10 0 BCAERN CCCC(=O)N[C@H]1CCCN(C(C)=O)C1 ZINC000060352707 368539241 /nfs/dbraw/zinc/53/92/41/368539241.db2.gz SAIOHDZQKHWZFJ-JTQLQIEISA-N 0 0 212.293 0.914 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H](O)CCO ZINC000085345061 368864910 /nfs/dbraw/zinc/86/49/10/368864910.db2.gz IKSJHCSYVPCOJA-SSDOTTSWSA-N 0 0 205.254 0.254 10 0 BCAERN [NH3+][C@H](CC(=O)[O-])C(=O)N[C@H]1C[C@H]1c1ccccc1 ZINC000085817755 368871092 /nfs/dbraw/zinc/87/10/92/368871092.db2.gz GVEQUKDNHONRRU-AXFHLTTASA-N 0 0 248.282 0.461 10 0 BCAERN CO[C@]1(C(=O)NCC2CSC2)CCOC1 ZINC000616056027 368923782 /nfs/dbraw/zinc/92/37/82/368923782.db2.gz WPKJJGAZDPRMNA-SNVBAGLBSA-N 0 0 231.317 0.271 10 0 BCAERN CCO[C@@]1(C(=O)NCC2CSC2)CCOC1 ZINC000616070192 368934852 /nfs/dbraw/zinc/93/48/52/368934852.db2.gz IOXYUZLZTDEHKS-NSHDSACASA-N 0 0 245.344 0.661 10 0 BCAERN CN[C@@H](c1cnns1)c1cncnc1 ZINC000161430257 369014989 /nfs/dbraw/zinc/01/49/89/369014989.db2.gz SHSHAHPONOTTIZ-MRVPVSSYSA-N 0 0 207.262 0.637 10 0 BCAERN COc1ccc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000117204504 259535987 /nfs/dbraw/zinc/53/59/87/259535987.db2.gz PJMXSRWOACCNPD-IUCAKERBSA-N 0 0 222.244 0.478 10 0 BCAERN C[C@H](Cn1nn[n-]c1=S)[NH+]1CCCC1 ZINC000161439051 369087281 /nfs/dbraw/zinc/08/72/81/369087281.db2.gz WQFWUQWBSSSRPS-SSDOTTSWSA-N 0 0 213.310 0.446 10 0 BCAERN OCCN1CCOC[C@H]1c1ccccc1CO ZINC000616602679 369101209 /nfs/dbraw/zinc/10/12/09/369101209.db2.gz UADCGVVSWZTMGN-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN COC(=O)[C@@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616692704 369115585 /nfs/dbraw/zinc/11/55/85/369115585.db2.gz NBGZOGDBDMSJBB-QMMMGPOBSA-N 0 0 235.243 0.539 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(C)=O)CCCO1 ZINC000616678634 369111319 /nfs/dbraw/zinc/11/13/19/369111319.db2.gz LCUJAPWNXHAFSH-VIFPVBQESA-N 0 0 215.249 0.187 10 0 BCAERN CC(=O)[C@@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616692039 369114712 /nfs/dbraw/zinc/11/47/12/369114712.db2.gz JMXYVQJZBHFKQS-VIFPVBQESA-N 0 0 219.244 0.955 10 0 BCAERN C[C@@H]1CCCC[C@@H]1N(C)S(N)(=O)=O ZINC000055482503 369252894 /nfs/dbraw/zinc/25/28/94/369252894.db2.gz GRTNNLMRXPTCKY-SFYZADRCSA-N 0 0 206.311 0.700 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2ccc(OC)[nH]c1-2 ZINC000108340336 369389113 /nfs/dbraw/zinc/38/91/13/369389113.db2.gz JQXFXJPWOARYAD-MRVPVSSYSA-N 0 0 236.227 0.689 10 0 BCAERN CCCCC(=O)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000404065241 369418569 /nfs/dbraw/zinc/41/85/69/369418569.db2.gz NQWUCCKKETUQCO-WDEREUQCSA-N 0 0 226.320 0.766 10 0 BCAERN Cn1ccc2cccc(S(N)(=O)=O)c21 ZINC000203684256 369477007 /nfs/dbraw/zinc/47/70/07/369477007.db2.gz JLLDNQZEOSZNNN-UHFFFAOYSA-N 0 0 210.258 0.826 10 0 BCAERN Cc1cnn(CCNC(=O)[C@@H]2C[C@@H]2C)c1 ZINC000117815576 370972118 /nfs/dbraw/zinc/97/21/18/370972118.db2.gz DWJOVPIOIMFZSJ-VHSXEESVSA-N 0 0 207.277 0.964 10 0 BCAERN CCC(O)(CC)CN1CCO[C@@H](C(=O)OC)C1 ZINC000165479572 203386591 /nfs/dbraw/zinc/38/65/91/203386591.db2.gz JCXYJADDRCRCKU-SNVBAGLBSA-N 0 0 245.319 0.411 10 0 BCAERN CC1(C)C[C@]1(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000620080413 369717185 /nfs/dbraw/zinc/71/71/85/369717185.db2.gz NWERJXHZGJFZPD-CPCISQLKSA-N 0 0 210.277 0.427 10 0 BCAERN CCCCN(CC(N)=O)c1c(N)c(C)nn1C ZINC000042691355 168790420 /nfs/dbraw/zinc/79/04/20/168790420.db2.gz VMGOWBWAEFGGBQ-UHFFFAOYSA-N 0 0 239.323 0.403 10 0 BCAERN C[C@]1(C(=O)NC2CC(CO)C2)CCOC1 ZINC000620882422 370038407 /nfs/dbraw/zinc/03/84/07/370038407.db2.gz NKKKCYIBHFVMFV-AMUVOQDHSA-N 0 0 213.277 0.300 10 0 BCAERN C[C@@]1(C(=O)NC2CC(CO)C2)CCCO1 ZINC000620883925 370040953 /nfs/dbraw/zinc/04/09/53/370040953.db2.gz QPMIFJBIIQLEBP-AMUVOQDHSA-N 0 0 213.277 0.443 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CN1CCCCCC1=O ZINC000075529799 370142767 /nfs/dbraw/zinc/14/27/67/370142767.db2.gz KJJGSIIRUFJUBA-UWVGGRQHSA-N 0 0 224.304 0.914 10 0 BCAERN COCCOCCNC(=O)N[C@H]1C[C@@H]1C ZINC000076074728 370210821 /nfs/dbraw/zinc/21/08/21/370210821.db2.gz QRVDNYPBDOIDNP-IUCAKERBSA-N 0 0 216.281 0.357 10 0 BCAERN O=C1NCC[C@H]1Nc1nccc2nccnc21 ZINC000621334505 370268816 /nfs/dbraw/zinc/26/88/16/370268816.db2.gz HXPNFSCFNUKIQQ-MRVPVSSYSA-N 0 0 229.243 0.325 10 0 BCAERN CN(C)c1nc(N)cc(Br)n1 ZINC000161551257 370369631 /nfs/dbraw/zinc/36/96/31/370369631.db2.gz KGBNYHFXYDUAIA-UHFFFAOYSA-N 0 0 217.070 0.887 10 0 BCAERN O=C(NCC[C@@H]1CC1(F)F)[C@H]1COCCN1 ZINC000621674034 370427274 /nfs/dbraw/zinc/42/72/74/370427274.db2.gz MAHRDMHTRFJGEH-HTQZYQBOSA-N 0 0 234.246 0.136 10 0 BCAERN CCn1nc(CC(=O)N2CCCC2)cc1N ZINC000114406726 370557507 /nfs/dbraw/zinc/55/75/07/370557507.db2.gz OQMKWBZWIAXWJR-UHFFFAOYSA-N 0 0 222.292 0.650 10 0 BCAERN CCc1noc(CN2CC[C@H](CCO)C2)n1 ZINC000161603875 370569168 /nfs/dbraw/zinc/56/91/68/370569168.db2.gz IELIFRXNMDCUDA-SECBINFHSA-N 0 0 225.292 0.836 10 0 BCAERN CNS(=O)(=O)c1ccc(N)c(C)c1 ZINC000070006618 371001949 /nfs/dbraw/zinc/00/19/49/371001949.db2.gz ZMWYKECBBKNZFB-UHFFFAOYSA-N 0 0 200.263 0.485 10 0 BCAERN CO[C@@H](C)C(=O)NCC[C@H]1CCCO1 ZINC000079179213 370629775 /nfs/dbraw/zinc/62/97/75/370629775.db2.gz GFHJIKDXXYCTBR-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN N[C@H](CC[C@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000095939033 181544942 /nfs/dbraw/zinc/54/49/42/181544942.db2.gz OFXDKSSZYVHWQA-IUYQGCFVSA-N 0 0 200.160 0.068 10 0 BCAERN NS(=O)(=O)c1cc(CO)ccc1Cl ZINC000084152232 181529807 /nfs/dbraw/zinc/52/98/07/181529807.db2.gz SVXLFINAAAFSNV-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN NS(=O)(=O)c1ccc(Br)nc1 ZINC000034445054 181530687 /nfs/dbraw/zinc/53/06/87/181530687.db2.gz HLXUFFXEZONGGG-UHFFFAOYSA-N 0 0 237.078 0.492 10 0 BCAERN NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl ZINC000005784214 181530707 /nfs/dbraw/zinc/53/07/07/181530707.db2.gz WWLSMOPMWRIXJL-UHFFFAOYSA-N 0 0 248.647 0.422 10 0 BCAERN NS(=O)(=O)c1ncccc1OC1CC1 ZINC000095721586 181532708 /nfs/dbraw/zinc/53/27/08/181532708.db2.gz WWHOUSSEBZALMI-UHFFFAOYSA-N 0 0 214.246 0.270 10 0 BCAERN [NH3+][C@@H](Cc1ccc(Br)o1)C(=O)[O-] ZINC000019481654 181553866 /nfs/dbraw/zinc/55/38/66/181553866.db2.gz AHFZOTSGNQDYDD-YFKPBYRVSA-N 0 0 234.049 0.997 10 0 BCAERN [NH3+][C@@H]1C[C@@H]1[N-]S(=O)(=O)c1c(F)cccc1F ZINC000036264734 181599229 /nfs/dbraw/zinc/59/92/29/181599229.db2.gz DEJXCYYONXHJIV-SFYZADRCSA-N 0 0 248.254 0.343 10 0 BCAERN Nc1cc(=O)[nH]c(S[C@@H]2CCC[C@@H]2O)n1 ZINC000037490266 181676641 /nfs/dbraw/zinc/67/66/41/181676641.db2.gz VCCFBJCCXFIQGP-NTSWFWBYSA-N 0 0 227.289 0.358 10 0 BCAERN Nc1cc(C(=O)N2CCOCC2)ccn1 ZINC000050697026 181677817 /nfs/dbraw/zinc/67/78/17/181677817.db2.gz YHUURGYMNLVNQJ-UHFFFAOYSA-N 0 0 207.233 0.136 10 0 BCAERN Nc1cc(N)cc(C(=O)OCc2ncccn2)c1 ZINC000054462014 181688265 /nfs/dbraw/zinc/68/82/65/181688265.db2.gz VGIHAQQWHFCEAU-UHFFFAOYSA-N 0 0 244.254 0.998 10 0 BCAERN Nc1cc(N)cc(C(=O)Nc2nncs2)c1 ZINC000040301731 181688452 /nfs/dbraw/zinc/68/84/52/181688452.db2.gz DXFAMHYXUNYGQL-UHFFFAOYSA-N 0 0 235.272 0.955 10 0 BCAERN Nc1cc(N)cc(C(=O)N2CC[C@@H](O)C2)c1 ZINC000061707247 181688471 /nfs/dbraw/zinc/68/84/71/181688471.db2.gz XTIKGODEJMKUDL-SNVBAGLBSA-N 0 0 221.260 0.058 10 0 BCAERN Nc1ccc(=O)n(Cc2ncccn2)c1 ZINC000054459837 181698534 /nfs/dbraw/zinc/69/85/34/181698534.db2.gz LVVQSAVELHTPFO-UHFFFAOYSA-N 0 0 202.217 0.269 10 0 BCAERN Nc1ccc(=O)n(CCOC[C@H]2CCOC2)c1 ZINC000049688869 181698548 /nfs/dbraw/zinc/69/85/48/181698548.db2.gz XDLOXJLWJUPFBC-JTQLQIEISA-N 0 0 238.287 0.484 10 0 BCAERN Nc1ccc(N2CCNC(=O)CC2)c2nonc21 ZINC000062100423 181713036 /nfs/dbraw/zinc/71/30/36/181713036.db2.gz WXSJZNPOAGBTAY-UHFFFAOYSA-N 0 0 247.258 0.131 10 0 BCAERN Nc1ccc(N(CCO)CCO)c(C(F)F)c1 ZINC000104221162 181713545 /nfs/dbraw/zinc/71/35/45/181713545.db2.gz BHYGQBGIQCHDTN-UHFFFAOYSA-N 0 0 246.257 0.997 10 0 BCAERN Nc1ccc2c(c1)C[C@]([NH3+])(C(=O)[O-])CC2 ZINC000025993325 181730926 /nfs/dbraw/zinc/73/09/26/181730926.db2.gz XTRLDDVIFDDDBC-NSHDSACASA-N 0 0 206.245 0.540 10 0 BCAERN Nc1cccc(NC(=O)N[C@H]2CCCNC2=O)c1 ZINC000050398124 181745641 /nfs/dbraw/zinc/74/56/41/181745641.db2.gz GQWYDJYUSNAYBA-JTQLQIEISA-N 0 0 248.286 0.669 10 0 BCAERN Nc1cccc(NC(=O)Cn2cccnc2=O)c1 ZINC000022211699 181746104 /nfs/dbraw/zinc/74/61/04/181746104.db2.gz PFMZGHZPFPRYML-UHFFFAOYSA-N 0 0 244.254 0.464 10 0 BCAERN Nc1ccc(OC[C@@H](O)CO)c(F)c1 ZINC000076851762 181722187 /nfs/dbraw/zinc/72/21/87/181722187.db2.gz KMSXJJGAOHPWGT-ZETCQYMHSA-N 0 0 201.197 0.140 10 0 BCAERN Nc1ccn(CC(=O)N2CCCSCC2)n1 ZINC000050468154 181759960 /nfs/dbraw/zinc/75/99/60/181759960.db2.gz XMDKXJBAEWHKEQ-UHFFFAOYSA-N 0 0 240.332 0.431 10 0 BCAERN CCn1c(C)nnc1[C@@H]1CSCCN1 ZINC000126775309 371549302 /nfs/dbraw/zinc/54/93/02/371549302.db2.gz VNLPXWPWDIVWCS-QMMMGPOBSA-N 0 0 212.322 0.984 10 0 BCAERN C[S@](=O)CCNc1ccnc(Cl)n1 ZINC000131068969 371552859 /nfs/dbraw/zinc/55/28/59/371552859.db2.gz PVQMRPCWUNUMCN-CYBMUJFWSA-N 0 0 219.697 0.920 10 0 BCAERN COC(=O)[C@H](O)C(F)(F)Br ZINC000225654710 371563664 /nfs/dbraw/zinc/56/36/64/371563664.db2.gz FMIWNZMCBMCTBQ-REOHCLBHSA-N 0 0 218.981 0.508 10 0 BCAERN O=C1N(CC(F)F)CNC12CCCC2 ZINC000131299974 371583783 /nfs/dbraw/zinc/58/37/83/371583783.db2.gz ZQPICDKMRIGRCM-UHFFFAOYSA-N 0 0 204.220 0.954 10 0 BCAERN Nc1nc(C(=O)NC[C@H]2CCOC2)cs1 ZINC000055186876 181779475 /nfs/dbraw/zinc/77/94/75/181779475.db2.gz GCBNWCHLEZANQA-ZCFIWIBFSA-N 0 0 227.289 0.492 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CCCC(=O)C2)CO1 ZINC000162101601 371611868 /nfs/dbraw/zinc/61/18/68/371611868.db2.gz KANMVYWSWDPRSI-RKDXNWHRSA-N 0 0 211.261 0.603 10 0 BCAERN CC[C@H](C)[C@@H]1CS(=O)(=O)[C@@H](C)CN1 ZINC000226417904 371664106 /nfs/dbraw/zinc/66/41/06/371664106.db2.gz DGAFWRAXFLSWQN-CIUDSAMLSA-N 0 0 205.323 0.808 10 0 BCAERN O=C(c1ccncc1F)[C@@H]1COCCN1 ZINC000226431079 371667732 /nfs/dbraw/zinc/66/77/32/371667732.db2.gz HGJYYASFWWFKOD-VIFPVBQESA-N 0 0 210.208 0.392 10 0 BCAERN Cc1ccc(N(C)S(N)(=O)=O)cc1 ZINC000162373693 371667973 /nfs/dbraw/zinc/66/79/73/371667973.db2.gz XSNFGXFHPMIQOT-UHFFFAOYSA-N 0 0 200.263 0.635 10 0 BCAERN CSCCN1C(=O)CNC(=O)C[C@@H]1C ZINC000131588047 371629485 /nfs/dbraw/zinc/62/94/85/371629485.db2.gz JEZSYOHBMCWYSB-ZETCQYMHSA-N 0 0 216.306 0.086 10 0 BCAERN CC(C)[C@@H]1CN=C(N[C@@H](C)C(N)=O)S1 ZINC000230001805 371632690 /nfs/dbraw/zinc/63/26/90/371632690.db2.gz BMSSMEVKADNZKD-BQBZGAKWSA-N 0 0 215.322 0.577 10 0 BCAERN CC(C)[C@H]1CN=C(N[C@@H](C)C(N)=O)S1 ZINC000230001808 371632782 /nfs/dbraw/zinc/63/27/82/371632782.db2.gz BMSSMEVKADNZKD-NKWVEPMBSA-N 0 0 215.322 0.577 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1ccccc1F ZINC000162309423 371654684 /nfs/dbraw/zinc/65/46/84/371654684.db2.gz YTQDUTGJVYZBKG-ZCFIWIBFSA-N 0 0 218.253 0.680 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000226386089 371658879 /nfs/dbraw/zinc/65/88/79/371658879.db2.gz KXELJTMGMOLFDI-IWSPIJDZSA-N 0 0 201.266 0.441 10 0 BCAERN Cc1ccc(N(C)S(N)(=O)=O)c(C)c1 ZINC000162333579 371660627 /nfs/dbraw/zinc/66/06/27/371660627.db2.gz WCQIUPGFEHMRDI-UHFFFAOYSA-N 0 0 214.290 0.943 10 0 BCAERN CC(C)NC(=O)[C@H](C)Nc1nncs1 ZINC000162566383 371716503 /nfs/dbraw/zinc/71/65/03/371716503.db2.gz MSQLQWKSLACAIQ-LURJTMIESA-N 0 0 214.294 0.863 10 0 BCAERN C[C@H](NC1=NCCS1)C(=O)NC1CC1 ZINC000162601150 371726759 /nfs/dbraw/zinc/72/67/59/371726759.db2.gz LCUFTPYOIMRPFO-LURJTMIESA-N 0 0 213.306 0.346 10 0 BCAERN CNC(=O)[C@H](C)Nc1ncc(N)s1 ZINC000226734025 371732218 /nfs/dbraw/zinc/73/22/18/371732218.db2.gz RZFSKRDTGXYQMH-BYPYZUCNSA-N 0 0 200.267 0.272 10 0 BCAERN Nc1ncc(S(=O)(=O)c2ccccn2)s1 ZINC000000004842 181798132 /nfs/dbraw/zinc/79/81/32/181798132.db2.gz HHWJMFOQYCBMDA-UHFFFAOYSA-N 0 0 241.297 0.953 10 0 BCAERN Cc1sc(CS(C)(=O)=O)nc1N ZINC000131873483 371702977 /nfs/dbraw/zinc/70/29/77/371702977.db2.gz IQSWXNBXGLMGIX-UHFFFAOYSA-N 0 0 206.292 0.578 10 0 BCAERN C[C@H](CS(C)(=O)=O)N1CCC(=O)[C@@H](C)C1 ZINC000226899937 371755841 /nfs/dbraw/zinc/75/58/41/371755841.db2.gz UEOPOBGXSGUNPI-DTWKUNHWSA-N 0 0 233.333 0.330 10 0 BCAERN Nc1ncccc1C(=O)N1CCCC[C@H]1CO ZINC000050709870 181800667 /nfs/dbraw/zinc/80/06/67/181800667.db2.gz FZDDCNDULNOGRP-VIFPVBQESA-N 0 0 235.287 0.651 10 0 BCAERN CC[C@H](C(=O)[O-])[NH+]1C[C@H](C)N[C@@H](C)C1 ZINC000227082808 371781919 /nfs/dbraw/zinc/78/19/19/371781919.db2.gz YLOZFGNQADLLEX-XHNCKOQMSA-N 0 0 200.282 0.532 10 0 BCAERN C[N@@H+]1CCC[C@]2(C1)N[C@@H](C(=O)[O-])CS2 ZINC000227315692 371831026 /nfs/dbraw/zinc/83/10/26/371831026.db2.gz QWBHNJWJAPJEOV-APPZFPTMSA-N 0 0 216.306 0.198 10 0 BCAERN Nc1nonc1C(=O)Nc1ccc(O)cc1 ZINC000054421311 181818771 /nfs/dbraw/zinc/81/87/71/181818771.db2.gz HNMJJXHZQWLIED-UHFFFAOYSA-N 0 0 220.188 0.610 10 0 BCAERN C[C@H](NC(=O)C(C)(C)Br)C(N)=O ZINC000162688757 371819258 /nfs/dbraw/zinc/81/92/58/371819258.db2.gz VZBBFVQKKKJTKN-BYPYZUCNSA-N 0 0 237.097 0.150 10 0 BCAERN Nc1nnc(CNC(=O)c2ccco2)s1 ZINC000020205841 181813783 /nfs/dbraw/zinc/81/37/83/181813783.db2.gz WZBZQUFMWNETGY-UHFFFAOYSA-N 0 0 224.245 0.643 10 0 BCAERN Nn1c(=O)c(-c2ccc(O)cc2)n[nH]c1=S ZINC000103532901 181822383 /nfs/dbraw/zinc/82/23/83/181822383.db2.gz OZRYKYURXAZKBF-UHFFFAOYSA-N 0 0 236.256 0.013 10 0 BCAERN Nn1cnc2c(ncn2Cc2ccccc2)c1=O ZINC000034070585 181823257 /nfs/dbraw/zinc/82/32/57/181823257.db2.gz SGHJHJRVYSTJOP-UHFFFAOYSA-N 0 0 241.254 0.355 10 0 BCAERN Cc1cnc(C(=O)c2nccn2C)nc1 ZINC000132584105 371866849 /nfs/dbraw/zinc/86/68/49/371866849.db2.gz ORNQQDVTLSYVDN-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN O[C@@H]1CCOC[C@H]1OC[C@@H]1CCCO1 ZINC000217020751 371869631 /nfs/dbraw/zinc/86/96/31/371869631.db2.gz CSUPPVHKBJSBEL-IVZWLZJFSA-N 0 0 202.250 0.332 10 0 BCAERN CN1CC[C@H](NC2=NCCCS2)C1=O ZINC000230219457 371873267 /nfs/dbraw/zinc/87/32/67/371873267.db2.gz VMFBLZBIHIYVEE-ZETCQYMHSA-N 0 0 213.306 0.300 10 0 BCAERN Nc1snnc1Cn1ccccc1=O ZINC000050818452 181820271 /nfs/dbraw/zinc/82/02/71/181820271.db2.gz CGAMPPJFWCFLEW-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN C[C@@H]1CNc2cnccc2S(=O)(=O)C1 ZINC000162929328 371887579 /nfs/dbraw/zinc/88/75/79/371887579.db2.gz HUFRLAHVAVPIFH-SSDOTTSWSA-N 0 0 212.274 0.917 10 0 BCAERN CC[C@@H]1CS(=O)(=O)[C@@H](C)[C@@H](CC)N1 ZINC000227584084 371900224 /nfs/dbraw/zinc/90/02/24/371900224.db2.gz AKJDTBQCINBIDD-DJLDLDEBSA-N 0 0 205.323 0.950 10 0 BCAERN CN(CC(=O)[O-])[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000227926274 371958648 /nfs/dbraw/zinc/95/86/48/371958648.db2.gz BCZOKDFSIYPWAX-UWVGGRQHSA-N 0 0 212.293 0.630 10 0 BCAERN CCNC(=S)N1CCCN(C)C(=O)C1 ZINC000228031959 371977546 /nfs/dbraw/zinc/97/75/46/371977546.db2.gz LTBQKTZQGZBIFQ-UHFFFAOYSA-N 0 0 215.322 0.045 10 0 BCAERN Cn1cc(N)cc1C(=O)NCC(F)F ZINC000228029608 371978525 /nfs/dbraw/zinc/97/85/25/371978525.db2.gz QXHLKLKPVUDXOY-UHFFFAOYSA-N 0 0 203.192 0.602 10 0 BCAERN C[C@@H]1C[N@H+]([C@@H]2CC[C@@H]2C(=O)[O-])[C@@H](C)CO1 ZINC000217649416 371991552 /nfs/dbraw/zinc/99/15/52/371991552.db2.gz VRLQRNPIOZTNGW-QCLAVDOMSA-N 0 0 213.277 0.959 10 0 BCAERN Cc1nnsc1[C@@H](NN)c1ccoc1 ZINC000132927530 371951437 /nfs/dbraw/zinc/95/14/37/371951437.db2.gz MZIXNZPWDIBUFF-ZETCQYMHSA-N 0 0 210.262 0.992 10 0 BCAERN C[C@@]1(c2ccccn2)NC(=S)NC1=O ZINC000133268810 372015956 /nfs/dbraw/zinc/01/59/56/372015956.db2.gz IAUYYNBZXZRJEE-VIFPVBQESA-N 0 0 207.258 0.712 10 0 BCAERN C[C@]1(c2ccccn2)NC(=S)NC1=O ZINC000133268976 372016030 /nfs/dbraw/zinc/01/60/30/372016030.db2.gz IAUYYNBZXZRJEE-SECBINFHSA-N 0 0 207.258 0.712 10 0 BCAERN C[C@H]1C[C@@]2(CCO1)NC(=S)NC2=O ZINC000133289897 372019087 /nfs/dbraw/zinc/01/90/87/372019087.db2.gz RDFLIIDVDILDNN-YLWLKBPMSA-N 0 0 200.263 0.340 10 0 BCAERN Cc1ccncc1[C@@H]1NC(=S)NC1=O ZINC000133307310 372020563 /nfs/dbraw/zinc/02/05/63/372020563.db2.gz RTHFXRHZUZJPBN-ZETCQYMHSA-N 0 0 207.258 0.847 10 0 BCAERN C[C@@H]1CC[C@H]([C@H]2NC(=S)NC2=O)O1 ZINC000133309166 372020834 /nfs/dbraw/zinc/02/08/34/372020834.db2.gz PFQXOAVRRRPZRH-HSUXUTPPSA-N 0 0 200.263 0.338 10 0 BCAERN O=C1NC(=S)N[C@]12CCCOCC2 ZINC000133322158 372022608 /nfs/dbraw/zinc/02/26/08/372022608.db2.gz CEENVEKNIDCZEN-QMMMGPOBSA-N 0 0 200.263 0.341 10 0 BCAERN CC(C)(C)S(=O)(=O)N[C@H]1CCC[C@@H]1O ZINC000306497581 372026725 /nfs/dbraw/zinc/02/67/25/372026725.db2.gz BIWPCSAAUFNMJL-YUMQZZPRSA-N 0 0 221.322 0.618 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](O)C[C@H]1C ZINC000306513506 372029069 /nfs/dbraw/zinc/02/90/69/372029069.db2.gz AOFRIJMGUNGLEC-HTQZYQBOSA-N 0 0 201.266 0.393 10 0 BCAERN C[C@@](O)(C[N@@H+]1CCSC(C)(C)C1)C(=O)[O-] ZINC000133366419 372030759 /nfs/dbraw/zinc/03/07/59/372030759.db2.gz GHCAGZYXVLCHBA-SNVBAGLBSA-N 0 0 233.333 0.649 10 0 BCAERN N=C1NC(=O)[C@H](c2ccccc2Cl)N1 ZINC000133388989 372035573 /nfs/dbraw/zinc/03/55/73/372035573.db2.gz MEMZVVKDWNONEY-ZETCQYMHSA-N 0 0 209.636 0.826 10 0 BCAERN NC(=O)NCCNc1cccc(Cl)n1 ZINC000133420874 372045704 /nfs/dbraw/zinc/04/57/04/372045704.db2.gz FPNWVPZXMWMFLD-UHFFFAOYSA-N 0 0 214.656 0.815 10 0 BCAERN Cc1cc(NCCNC(N)=O)nc(Cl)n1 ZINC000133420046 372045811 /nfs/dbraw/zinc/04/58/11/372045811.db2.gz MKWPGFLZDUMFBL-UHFFFAOYSA-N 0 0 229.671 0.519 10 0 BCAERN C[C@@H](C(=O)N1C[C@@H](O)CO1)C(C)(F)F ZINC000306683949 372054745 /nfs/dbraw/zinc/05/47/45/372054745.db2.gz YCJNCYILWSLBED-NTSWFWBYSA-N 0 0 209.192 0.412 10 0 BCAERN C[C@H]1CCCCC[N@@H+]1C[C@@H](O)C(=O)[O-] ZINC000306694881 372056368 /nfs/dbraw/zinc/05/63/68/372056368.db2.gz VFFRGLRRUWWCEE-DTWKUNHWSA-N 0 0 201.266 0.696 10 0 BCAERN Cn1cc(Br)c(CNC(N)=O)n1 ZINC000307323272 372111835 /nfs/dbraw/zinc/11/18/35/372111835.db2.gz CYSUPDCGCHBNDG-UHFFFAOYSA-N 0 0 233.069 0.351 10 0 BCAERN CC(C)(O)C(C)(C)N1C(=O)CNC1=O ZINC000229056513 372111837 /nfs/dbraw/zinc/11/18/37/372111837.db2.gz VXWOYVOOHXWKEN-UHFFFAOYSA-N 0 0 200.238 0.088 10 0 BCAERN CCOC(=O)N1CCCN(C)C(=O)C1 ZINC000229089654 372116759 /nfs/dbraw/zinc/11/67/59/372116759.db2.gz ONSUEHYPZRNVLS-UHFFFAOYSA-N 0 0 200.238 0.307 10 0 BCAERN C[C@@H](CNc1cc(N)ncn1)[S@@](C)=O ZINC000228674772 372066938 /nfs/dbraw/zinc/06/69/38/372066938.db2.gz YJHMCKVMTRPASY-DXRPGJJCSA-N 0 0 214.294 0.238 10 0 BCAERN CC(=O)NC1CN([C@@H]2CCCCC2=O)C1 ZINC000306887894 372076506 /nfs/dbraw/zinc/07/65/06/372076506.db2.gz VEPRTTVNAMIENU-SNVBAGLBSA-N 0 0 210.277 0.318 10 0 BCAERN CCNC1=NC2(CCSCC2)C(=O)N1 ZINC000133582265 372077173 /nfs/dbraw/zinc/07/71/73/372077173.db2.gz WOPZZXKTMPFVCQ-UHFFFAOYSA-N 0 0 213.306 0.348 10 0 BCAERN C[C@@]1(C(=O)N2CCSC2)CCOC1 ZINC000306928210 372078926 /nfs/dbraw/zinc/07/89/26/372078926.db2.gz XGKVTTLYVZHJPQ-SECBINFHSA-N 0 0 201.291 0.946 10 0 BCAERN Cn1cnc(C(=O)[C@](C)(N)C(F)(F)F)c1 ZINC000307166757 372089497 /nfs/dbraw/zinc/08/94/97/372089497.db2.gz PUKZCUPPYFTRTO-ZETCQYMHSA-N 0 0 221.182 0.883 10 0 BCAERN c1csc(NC2COCCOC2)n1 ZINC000307165261 372090040 /nfs/dbraw/zinc/09/00/40/372090040.db2.gz MVSDSSQJXQKQAF-UHFFFAOYSA-N 0 0 200.263 0.970 10 0 BCAERN CNc1nc(CN2CCOCC2)ns1 ZINC000307443296 372120599 /nfs/dbraw/zinc/12/05/99/372120599.db2.gz BJQVVYZIIMOOKL-UHFFFAOYSA-N 0 0 214.294 0.412 10 0 BCAERN CC[S@@](N)(=O)=Nc1ccc(=O)[nH]c1 ZINC000404597214 372095948 /nfs/dbraw/zinc/09/59/48/372095948.db2.gz YQKCCSNMEUENMG-ZDUSSCGKSA-N 0 0 201.251 0.780 10 0 BCAERN C[S@](N)(=O)=Nc1ccnc(Cl)n1 ZINC000404596544 372096002 /nfs/dbraw/zinc/09/60/02/372096002.db2.gz YBLISTXIFVUPCU-GFCCVEGCSA-N 0 0 206.658 0.733 10 0 BCAERN CO[C@H]1COCC[C@H]1NC(=O)C(C)C ZINC000307260303 372104332 /nfs/dbraw/zinc/10/43/32/372104332.db2.gz SGZKBPSDHLOTHP-BDAKNGLRSA-N 0 0 201.266 0.563 10 0 BCAERN Cc1nc(Cl)nc(NCCO)c1N ZINC000229305285 372138757 /nfs/dbraw/zinc/13/87/57/372138757.db2.gz QQNWXWZZASLCNZ-UHFFFAOYSA-N 0 0 202.645 0.425 10 0 BCAERN CC1(C(=O)N[C@@H]2CC[S@@](=O)C2)CC1 ZINC000307701178 372139290 /nfs/dbraw/zinc/13/92/90/372139290.db2.gz RFTHYKMSQLWMOI-FUXBKTLASA-N 0 0 201.291 0.424 10 0 BCAERN COC(=O)[C@]1(C)O[C@]1(C)[C@@H]1CCOC1 ZINC000229673658 372180597 /nfs/dbraw/zinc/18/05/97/372180597.db2.gz SCKWUBJFYDGMBK-QNSHHTMESA-N 0 0 200.234 0.744 10 0 BCAERN CC(C)NC(=O)[C@@H](C)N1CCCC(=O)C1 ZINC000134215390 372181037 /nfs/dbraw/zinc/18/10/37/372181037.db2.gz ACAVCIRTSDUCLR-SECBINFHSA-N 0 0 212.293 0.564 10 0 BCAERN N[C@H](C(=O)NC1COC1)c1cccs1 ZINC000134064593 372154733 /nfs/dbraw/zinc/15/47/33/372154733.db2.gz XUKBQKFFKYMTIH-QMMMGPOBSA-N 0 0 212.274 0.263 10 0 BCAERN C[C@@H]([C@@H](O)C1CCOCC1)S(C)(=O)=O ZINC000229506733 372159283 /nfs/dbraw/zinc/15/92/83/372159283.db2.gz OIOKAVNIWPNFMX-IONNQARKSA-N 0 0 222.306 0.207 10 0 BCAERN C[C@@]1(Nc2nc(N)ns2)CCOC1 ZINC000229502728 372159518 /nfs/dbraw/zinc/15/95/18/372159518.db2.gz SXPKHMWPWGXAKF-SSDOTTSWSA-N 0 0 200.267 0.711 10 0 BCAERN Cc1nn(C)c(NC(=O)C(F)(F)F)c1N ZINC000229559627 372165961 /nfs/dbraw/zinc/16/59/61/372165961.db2.gz NDASZSBGKKGSEW-UHFFFAOYSA-N 0 0 222.170 0.812 10 0 BCAERN Cc1nccn1CCN1CCCC(=O)C1 ZINC000134139298 372166072 /nfs/dbraw/zinc/16/60/72/372166072.db2.gz KFNGATAMLMYTEW-UHFFFAOYSA-N 0 0 207.277 0.856 10 0 BCAERN CCn1cc(Br)c(=O)[nH]c1=O ZINC000032297579 372173782 /nfs/dbraw/zinc/17/37/82/372173782.db2.gz KIFUECYLAZKTOI-UHFFFAOYSA-N 0 0 219.038 0.319 10 0 BCAERN NNC(=S)NC[C@@H]1CSCCS1 ZINC000229621461 372174954 /nfs/dbraw/zinc/17/49/54/372174954.db2.gz RSHPLVFFKANHOT-RXMQYKEDSA-N 0 0 223.392 0.173 10 0 BCAERN [NH3+][C@@H]1CC(=O)N(C[C@H]2CSCCS2)C1 ZINC000229640914 372176647 /nfs/dbraw/zinc/17/66/47/372176647.db2.gz XIBBPGBBJKEUSH-SFYZADRCSA-N 0 0 232.374 0.395 10 0 BCAERN C[C@]1([C@H]2CCOC2)[NH2+][C@H](C(=O)[O-])CS1 ZINC000229650673 372177636 /nfs/dbraw/zinc/17/76/36/372177636.db2.gz OTZFPHJYQDWMFR-ZKWXMUAHSA-N 0 0 217.290 0.529 10 0 BCAERN C[C@]1([C@@H]2CCOC2)[NH2+][C@H](C(=O)[O-])CS1 ZINC000229650022 372178127 /nfs/dbraw/zinc/17/81/27/372178127.db2.gz OTZFPHJYQDWMFR-FJXKBIBVSA-N 0 0 217.290 0.529 10 0 BCAERN O=C([C@@H]1CCCOC1)N1CCCC(=O)C1 ZINC000133919823 372131762 /nfs/dbraw/zinc/13/17/62/372131762.db2.gz VATPUKPNNYRYOB-SECBINFHSA-N 0 0 211.261 0.605 10 0 BCAERN Cc1nccnc1NC[C@@H](C)[S@@](C)=O ZINC000229739939 372188037 /nfs/dbraw/zinc/18/80/37/372188037.db2.gz PRSLRWCXEKTRSX-NXSYQRQQSA-N 0 0 213.306 0.964 10 0 BCAERN C[C@H](CN1C(=S)N=NC1C)[S@@](C)=O ZINC000229741916 372189774 /nfs/dbraw/zinc/18/97/74/372189774.db2.gz SXGNVNFLFIKLGS-OLZXVPHOSA-N 0 0 219.335 0.642 10 0 BCAERN Clc1cc(OC2COC2)n2ncnc2n1 ZINC000229752706 372191114 /nfs/dbraw/zinc/19/11/14/372191114.db2.gz QFBOLKWVYWSZQI-UHFFFAOYSA-N 0 0 226.623 0.555 10 0 BCAERN C[N@@H+]1CCC[C@@]2(C1)N[C@H](C(=O)[O-])CS2 ZINC000134329554 372195617 /nfs/dbraw/zinc/19/56/17/372195617.db2.gz QWBHNJWJAPJEOV-IONNQARKSA-N 0 0 216.306 0.198 10 0 BCAERN COCCOCCC(=O)N[C@@H]1C[C@@H]1C ZINC000171045201 372273552 /nfs/dbraw/zinc/27/35/52/372273552.db2.gz SPHXMQDSPMUGPW-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1ncc(F)cn1 ZINC000631434662 372345206 /nfs/dbraw/zinc/34/52/06/372345206.db2.gz UYEYOBKWMAATHD-VXNVDRBHSA-N 0 0 211.240 0.965 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000631539881 372413910 /nfs/dbraw/zinc/41/39/10/372413910.db2.gz HPJNYFCDZFDQHH-DCAQKATOSA-N 0 0 242.319 0.178 10 0 BCAERN CCc1cc(NC(=O)[C@H]2C[C@@H]2C(=O)OC)n[nH]1 ZINC000171191833 372443153 /nfs/dbraw/zinc/44/31/53/372443153.db2.gz LVFSOEOPPMMDAU-YUMQZZPRSA-N 0 0 237.259 0.720 10 0 BCAERN CC[C@@H](NC(C)=O)C(=O)NC[C@H](O)C(C)(C)C ZINC000631814822 372589875 /nfs/dbraw/zinc/58/98/75/372589875.db2.gz FSAVIODHUIYINE-ZJUUUORDSA-N 0 0 244.335 0.424 10 0 BCAERN C[C@H]1CN(CC(=O)N(C)C)CCS1 ZINC000171701613 372736953 /nfs/dbraw/zinc/73/69/53/372736953.db2.gz JEXPGYBTFZOGEZ-QMMMGPOBSA-N 0 0 202.323 0.512 10 0 BCAERN Nc1ncc(CCO)c(C(F)(F)F)n1 ZINC000039169319 372890794 /nfs/dbraw/zinc/89/07/94/372890794.db2.gz JXBKSSCERPGNAU-UHFFFAOYSA-N 0 0 207.155 0.612 10 0 BCAERN CNS(=O)(=O)c1cnccc1Cl ZINC000039194528 372894957 /nfs/dbraw/zinc/89/49/57/372894957.db2.gz UTYBZCHKLNWPCU-UHFFFAOYSA-N 0 0 206.654 0.643 10 0 BCAERN O=C(C[C@H]1CCCCC(=O)N1)N1CC[C@@H](O)C1 ZINC000328644311 182025873 /nfs/dbraw/zinc/02/58/73/182025873.db2.gz AONVJGPQHLAONC-NXEZZACHSA-N 0 0 240.303 0.869 10 0 BCAERN CNc1ccc(S(=O)(=O)N(C)C)cn1 ZINC000039771032 373038966 /nfs/dbraw/zinc/03/89/66/373038966.db2.gz UHJIFVZMVPHZNQ-UHFFFAOYSA-N 0 0 215.278 0.374 10 0 BCAERN O=C(c1cc[nH]c1)N1CC[C@H](N2CCOCC2)C1 ZINC000172749214 373063156 /nfs/dbraw/zinc/06/31/56/373063156.db2.gz FGSVWSJHGLWQMU-LBPRGKRZSA-N 0 0 249.314 0.561 10 0 BCAERN CC(C)(C)S(=O)(=O)N1CCC(O)CC1 ZINC000068890551 373079328 /nfs/dbraw/zinc/07/93/28/373079328.db2.gz VBHXAIGOMCUYIR-UHFFFAOYSA-N 0 0 221.322 0.571 10 0 BCAERN O=S1(=O)CCC[C@H](N2CN=NC2=S)C1 ZINC000068941948 373094281 /nfs/dbraw/zinc/09/42/81/373094281.db2.gz CUYUGSRQXUDBCH-LURJTMIESA-N 0 0 233.318 0.317 10 0 BCAERN CC(C)[NH2+][C@@]1(C(=O)[O-])CCCS(=O)(=O)C1 ZINC000068939501 373094509 /nfs/dbraw/zinc/09/45/09/373094509.db2.gz MHTHFKIRZGZALR-VIFPVBQESA-N 0 0 235.305 0.016 10 0 BCAERN O=C(N1CCN(O)CC1)C(F)(F)Cl ZINC000038803620 182081314 /nfs/dbraw/zinc/08/13/14/182081314.db2.gz UTHHCHWORBAFNA-UHFFFAOYSA-N 0 0 214.599 0.351 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)Cn2cnc(N)n2)o1 ZINC000040345972 373196396 /nfs/dbraw/zinc/19/63/96/373196396.db2.gz VGQUSMVNSGJAOS-MRVPVSSYSA-N 0 0 249.274 0.639 10 0 BCAERN O=C(N1C[C@@H]2CC[C@@H](O)[C@H]2C1)N1CCOCC1 ZINC000124927732 182082096 /nfs/dbraw/zinc/08/20/96/182082096.db2.gz IXPYVYMOZKKNTF-GARJFASQSA-N 0 0 240.303 0.141 10 0 BCAERN Nc1ccc([C@H]2C[NH2+]CCN2C(=O)[O-])cn1 ZINC000142379785 373225837 /nfs/dbraw/zinc/22/58/37/373225837.db2.gz NQWBBOOYWHDODK-MRVPVSSYSA-N 0 0 222.248 0.288 10 0 BCAERN C[C@](N)(C[N@@H+]1CCCC(C)(C)C1)C(=O)[O-] ZINC000069516556 373351185 /nfs/dbraw/zinc/35/11/85/373351185.db2.gz MOCPSPDABFXJSZ-NSHDSACASA-N 0 0 214.309 0.910 10 0 BCAERN CCCCNC(=O)C[NH2+][C@H](CCC)C(=O)[O-] ZINC000049281016 168845640 /nfs/dbraw/zinc/84/56/40/168845640.db2.gz ROWZGKYINALRNM-SECBINFHSA-N 0 0 230.308 0.746 10 0 BCAERN O=C(Nc1cnn(CC2CC2)c1)[C@@H]1CNC(=O)C1 ZINC000173352440 373389451 /nfs/dbraw/zinc/38/94/51/373389451.db2.gz OVBODQCIVHHEBH-VIFPVBQESA-N 0 0 248.286 0.368 10 0 BCAERN CN[C@@]1(C(=O)OC)CCOC(C)(C)C1 ZINC000069543370 373446649 /nfs/dbraw/zinc/44/66/49/373446649.db2.gz ORUGXSRMXFJEEZ-JTQLQIEISA-N 0 0 201.266 0.707 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)C1CSC1 ZINC000633293311 373456353 /nfs/dbraw/zinc/45/63/53/373456353.db2.gz YRSPEUDGIDOBQI-IONNQARKSA-N 0 0 215.318 0.721 10 0 BCAERN O=C(NCC1(O)CCCCC1)N1CCOCC1 ZINC000111357078 182133082 /nfs/dbraw/zinc/13/30/82/182133082.db2.gz VPFFFPGXKAWFRA-UHFFFAOYSA-N 0 0 242.319 0.723 10 0 BCAERN Cc1conc1C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000633364409 373498316 /nfs/dbraw/zinc/49/83/16/373498316.db2.gz AMYDAMDLPYWWIC-VXNVDRBHSA-N 0 0 224.260 0.826 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCNC1=O ZINC000069632782 373561969 /nfs/dbraw/zinc/56/19/69/373561969.db2.gz WHDIRZFRPQDRCE-UHFFFAOYSA-N 0 0 209.180 0.386 10 0 BCAERN O=C(c1ccc(F)nc1)N1CC[C@@H](O)C1 ZINC000069632933 373562018 /nfs/dbraw/zinc/56/20/18/373562018.db2.gz OVHLPYWGYNDBGT-MRVPVSSYSA-N 0 0 210.208 0.428 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CC=CCN2)[C@@H](C)O1 ZINC000633672807 373675322 /nfs/dbraw/zinc/67/53/22/373675322.db2.gz YZWIPIDSFYPRNP-BBBLOLIVSA-N 0 0 210.277 0.703 10 0 BCAERN CCOC(C)(C)C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000633690197 373688284 /nfs/dbraw/zinc/68/82/84/373688284.db2.gz CSGGLXSUXIGMNB-BDAKNGLRSA-N 0 0 231.292 0.068 10 0 BCAERN O=C(NCCCN1CC1)C(=O)Nc1ccccc1 ZINC000001756791 182167659 /nfs/dbraw/zinc/16/76/59/182167659.db2.gz DLVVCOBSIFYMLQ-UHFFFAOYSA-N 0 0 247.298 0.447 10 0 BCAERN C[C@H]1OCC[C@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871085 373830025 /nfs/dbraw/zinc/83/00/25/373830025.db2.gz QMPDGFIXGJOYQF-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN O=C(NCCO)c1ccc(-c2nnco2)cc1 ZINC000035114757 182193842 /nfs/dbraw/zinc/19/38/42/182193842.db2.gz ZCSQCBOVSWFFRL-UHFFFAOYSA-N 0 0 233.227 0.459 10 0 BCAERN O=C(NCCOCCO)c1ccc2[nH]cnc2c1 ZINC000040419168 182197771 /nfs/dbraw/zinc/19/77/71/182197771.db2.gz DCDULJRWBFKGEX-UHFFFAOYSA-N 0 0 249.270 0.302 10 0 BCAERN CC[C@@H]1C[C@](C(=O)[O-])([NH+](C)C)CCO1 ZINC000069897079 373972023 /nfs/dbraw/zinc/97/20/23/373972023.db2.gz JOKSUYQVAHXGAP-PSASIEDQSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@]1(C)C[C@@](O)(C(=O)OC)CCO1 ZINC000069898252 373973406 /nfs/dbraw/zinc/97/34/06/373973406.db2.gz JFMOIFULJAZGCA-NXEZZACHSA-N 0 0 202.250 0.870 10 0 BCAERN O=C(NCCn1ncccc1=O)C1CCCCC1 ZINC000011856235 182216216 /nfs/dbraw/zinc/21/62/16/182216216.db2.gz NVASTPQCNIZXOX-UHFFFAOYSA-N 0 0 249.314 0.940 10 0 BCAERN O=S1(=O)CC[C@@H](NCc2nccs2)C1 ZINC000041012994 374046036 /nfs/dbraw/zinc/04/60/36/374046036.db2.gz TUUHMPSULLOAPC-SSDOTTSWSA-N 0 0 232.330 0.420 10 0 BCAERN Nc1ccc(C(=O)[C@@H]2COCCO2)cc1 ZINC000070041844 374114724 /nfs/dbraw/zinc/11/47/24/374114724.db2.gz ZXWDPQGHFCSLJE-JTQLQIEISA-N 0 0 207.229 0.867 10 0 BCAERN O=C(NC[C@H](O)C1CCC1)N1CCSCC1 ZINC000333668440 182233983 /nfs/dbraw/zinc/23/39/83/182233983.db2.gz IKJFQUDWGIVTDJ-JTQLQIEISA-N 0 0 244.360 0.906 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1cn[nH]c1 ZINC000082992550 182224675 /nfs/dbraw/zinc/22/46/75/182224675.db2.gz NQTAPAHYHGBVOS-WPRPVWTQSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1cnsn1 ZINC000082992277 182224923 /nfs/dbraw/zinc/22/49/23/182224923.db2.gz AULXNBUGZXTHLS-CBAPKCEASA-N 0 0 241.316 0.819 10 0 BCAERN CCOC[C@H](NC(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000190991249 205925274 /nfs/dbraw/zinc/92/52/74/205925274.db2.gz NNMRNPMDJYPJFG-UWVGGRQHSA-N 0 0 242.319 0.300 10 0 BCAERN O=C(NC[C@@H]1CCc2nccn2C1)[C@@H]1CCCO1 ZINC000276312761 182228474 /nfs/dbraw/zinc/22/84/74/182228474.db2.gz OPZNKJQZCPLXLT-QWRGUYRKSA-N 0 0 249.314 0.741 10 0 BCAERN CS(=O)(=O)[C@H]1NCCc2ccccc21 ZINC000142836178 374103176 /nfs/dbraw/zinc/10/31/76/374103176.db2.gz CSCPALDFWCASQM-SNVBAGLBSA-N 0 0 211.286 0.876 10 0 BCAERN c1nnc(NC[C@H]2COCCO2)s1 ZINC000069966105 374104111 /nfs/dbraw/zinc/10/41/11/374104111.db2.gz HMHKSVMCNQTLHH-LURJTMIESA-N 0 0 201.251 0.365 10 0 BCAERN CC(C)(C)CS(=O)(=O)NCc1cn[nH]c1 ZINC000070712565 374181415 /nfs/dbraw/zinc/18/14/15/374181415.db2.gz QAEKNIWQDBUMRR-UHFFFAOYSA-N 0 0 231.321 0.875 10 0 BCAERN C[C@](O)(C[N@@H+]1CCCC1(C)C)C(=O)[O-] ZINC000070714705 374181600 /nfs/dbraw/zinc/18/16/00/374181600.db2.gz LZBYDXFTOISQKC-JTQLQIEISA-N 0 0 201.266 0.696 10 0 BCAERN CC(C)CS(=O)(=O)Nc1cn[nH]c1 ZINC000070712560 374182595 /nfs/dbraw/zinc/18/25/95/374182595.db2.gz YHIDZJAUMYVLIM-UHFFFAOYSA-N 0 0 203.267 0.807 10 0 BCAERN O=C(NC[C@H]1CCc2nccn2C1)c1ccon1 ZINC000275351131 182245527 /nfs/dbraw/zinc/24/55/27/182245527.db2.gz MMXJEQHOCXOKJB-SECBINFHSA-N 0 0 246.270 0.864 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1cn[nH]c1 ZINC000084225221 182242528 /nfs/dbraw/zinc/24/25/28/182242528.db2.gz JYWDJSKQQXFGAC-VXNVDRBHSA-N 0 0 209.249 0.301 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccncn1 ZINC000275201751 182242890 /nfs/dbraw/zinc/24/28/90/182242890.db2.gz YRPNEGGOLUFEJH-PSASIEDQSA-N 0 0 221.260 0.367 10 0 BCAERN Cc1csc([C@@H](C)NC(=S)NN)n1 ZINC000070734156 374183926 /nfs/dbraw/zinc/18/39/26/374183926.db2.gz KEVQCXVMWZGFDE-RXMQYKEDSA-N 0 0 216.335 0.850 10 0 BCAERN CC(C)C(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000174343071 374184446 /nfs/dbraw/zinc/18/44/46/374184446.db2.gz QKPJDRCPHFWAQR-WDEREUQCSA-N 0 0 228.336 0.556 10 0 BCAERN CC(=O)c1csc(N2CCS(=O)CC2)n1 ZINC000070849601 374204706 /nfs/dbraw/zinc/20/47/06/374204706.db2.gz DPEALJOAESSQOI-UHFFFAOYSA-N 0 0 244.341 0.914 10 0 BCAERN C[C@H](O)S(=O)(=O)c1cccc(N)c1 ZINC000143620874 374232557 /nfs/dbraw/zinc/23/25/57/374232557.db2.gz ZCHMLGXAGKCCEZ-ZCFIWIBFSA-N 0 0 201.247 0.381 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@H]1CCCOC1 ZINC000070882995 374224365 /nfs/dbraw/zinc/22/43/65/374224365.db2.gz NXLDGCILEKLZFK-ZCFIWIBFSA-N 0 0 214.294 0.949 10 0 BCAERN CC[C@@]1(C)CSC(NCC(N)=O)=N1 ZINC000070890094 374224573 /nfs/dbraw/zinc/22/45/73/374224573.db2.gz ABDQIZUHBRYZCX-QMMMGPOBSA-N 0 0 201.295 0.333 10 0 BCAERN CN[C@H](C)c1csc(NC(N)=O)n1 ZINC000070885596 374224761 /nfs/dbraw/zinc/22/47/61/374224761.db2.gz GORDNPMRGASNHC-SCSAIBSYSA-N 0 0 200.267 0.914 10 0 BCAERN CCCC[C@H](NC(N)=O)C(=O)N[C@H]1C[C@H]1C ZINC000246247915 374230099 /nfs/dbraw/zinc/23/00/99/374230099.db2.gz YQBZCNPPOKFEJO-VGMNWLOBSA-N 0 0 227.308 0.738 10 0 BCAERN Cc1ccncc1-n1c(=O)[nH][nH]c1=S ZINC000070959508 374235199 /nfs/dbraw/zinc/23/51/99/374235199.db2.gz CDTLZQYRTXZWPT-UHFFFAOYSA-N 0 0 208.246 0.553 10 0 BCAERN O=S1(=O)CC[C@H](C[C@@H](O)C2CC2)C1 ZINC000071007667 374240925 /nfs/dbraw/zinc/24/09/25/374240925.db2.gz JRRWLEIHBBFYHR-VXNVDRBHSA-N 0 0 204.291 0.582 10 0 BCAERN O=C(NN1CC=CCC1)c1ccncc1 ZINC000033605144 182275160 /nfs/dbraw/zinc/27/51/60/182275160.db2.gz JBPWDTQELHPIPV-UHFFFAOYSA-N 0 0 203.245 0.988 10 0 BCAERN O=C(NCc1cn[nH]c1)c1ccccn1 ZINC000037983124 182270245 /nfs/dbraw/zinc/27/02/45/182270245.db2.gz XKSSYAZAXUSTNQ-UHFFFAOYSA-N 0 0 202.217 0.735 10 0 BCAERN O=C(NCc1nc[nH]n1)c1ccc2[nH]cnc2c1 ZINC000037920182 182272500 /nfs/dbraw/zinc/27/25/00/182272500.db2.gz MHSADWKQZRPHLS-UHFFFAOYSA-N 0 0 242.242 0.611 10 0 BCAERN O=C([O-])[C@H](NC(=O)[C@H]1CCCC[NH2+]1)C1CC1 ZINC000054523748 182284942 /nfs/dbraw/zinc/28/49/42/182284942.db2.gz SRHYZRJIIQQRST-RKDXNWHRSA-N 0 0 226.276 0.108 10 0 BCAERN O=C([O-])[C@H](NC(=O)[C@@H]1CCCC[NH2+]1)C1CC1 ZINC000054523747 182284552 /nfs/dbraw/zinc/28/45/52/182284552.db2.gz SRHYZRJIIQQRST-DTWKUNHWSA-N 0 0 226.276 0.108 10 0 BCAERN O=C(Nc1c[nH][nH]c1=O)OCc1ccccc1 ZINC000100135566 182288843 /nfs/dbraw/zinc/28/88/43/182288843.db2.gz CKKIFYNOFYXCHA-SECBINFHSA-N 0 0 233.227 0.397 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)c1ccncn1 ZINC000275113792 182294309 /nfs/dbraw/zinc/29/43/09/182294309.db2.gz GXAMYTXMIJXZSU-VHSXEESVSA-N 0 0 235.287 0.758 10 0 BCAERN O=C(N[C@H]1C=CS(=O)(=O)C1)C1CCCCC1 ZINC000011639148 182326143 /nfs/dbraw/zinc/32/61/43/182326143.db2.gz VGHAANHJAREYEX-JTQLQIEISA-N 0 0 243.328 0.994 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1O)c1cnns1 ZINC000133298392 182332881 /nfs/dbraw/zinc/33/28/81/182332881.db2.gz OJKUGKPPZZFGEJ-NTSWFWBYSA-N 0 0 213.262 0.181 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cncc(O)c1 ZINC000104424051 182332886 /nfs/dbraw/zinc/33/28/86/182332886.db2.gz MEZZNGKLWLDVJW-UWVGGRQHSA-N 0 0 236.271 0.821 10 0 BCAERN O=C([O-])[C@@H](NC(=O)[C@@H]1CCCC[NH2+]1)C1CC1 ZINC000054523745 182322809 /nfs/dbraw/zinc/32/28/09/182322809.db2.gz SRHYZRJIIQQRST-IUCAKERBSA-N 0 0 226.276 0.108 10 0 BCAERN O=C(N[C@H]1CCCn2ncnc21)c1ccc[nH]1 ZINC000175711041 182335080 /nfs/dbraw/zinc/33/50/80/182335080.db2.gz PUXWOILTWDHCPC-QMMMGPOBSA-N 0 0 231.259 0.871 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)C1=COCCC1 ZINC000112646698 182342581 /nfs/dbraw/zinc/34/25/81/182342581.db2.gz ISDBEAQUBRZNLP-JTQLQIEISA-N 0 0 248.286 0.403 10 0 BCAERN O=C(Nc1cccnc1)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240740 182384288 /nfs/dbraw/zinc/38/42/88/182384288.db2.gz PKIJOLJCHXDUED-MRVPVSSYSA-N 0 0 243.270 0.943 10 0 BCAERN CCNS(=O)(=O)c1ccc(C(N)=S)cc1 ZINC000005807774 170136871 /nfs/dbraw/zinc/13/68/71/170136871.db2.gz IBSMGWYPJWXMPX-UHFFFAOYSA-N 0 0 244.341 0.619 10 0 BCAERN O=C([O-])c1cn(CC[NH+]2CCCC2)nn1 ZINC000020596773 182587378 /nfs/dbraw/zinc/58/73/78/182587378.db2.gz MFEXIBKLCFMRQR-UHFFFAOYSA-N 0 0 210.237 0.072 10 0 BCAERN O=C(Oc1ccccc1)N1C[C@@H](O)[C@H](O)C1 ZINC000045805539 182610656 /nfs/dbraw/zinc/61/06/56/182610656.db2.gz ALJVVYVXMGVUQM-NXEZZACHSA-N 0 0 223.228 0.223 10 0 BCAERN O=C([C@@H]1CC=CCC1)N1CCO[C@@H](CO)C1 ZINC000088093213 182614793 /nfs/dbraw/zinc/61/47/93/182614793.db2.gz IMYYUIMVHVYNBF-GHMZBOCLSA-N 0 0 225.288 0.562 10 0 BCAERN O=C(c1c[nH]c(=O)[nH]1)N(CCO)C1CCCC1 ZINC000042514996 182645274 /nfs/dbraw/zinc/64/52/74/182645274.db2.gz WZCYOINMTWQUMI-UHFFFAOYSA-N 0 0 239.275 0.080 10 0 BCAERN O=C(c1ccc[nH]c1=O)N1CCCC[C@@H]1CO ZINC000035215640 182670252 /nfs/dbraw/zinc/67/02/52/182670252.db2.gz CYVDBNYDHZOZLM-SECBINFHSA-N 0 0 236.271 0.362 10 0 BCAERN O=C(c1csnn1)N1CCC[C@@H](CO)C1 ZINC000088329967 182705973 /nfs/dbraw/zinc/70/59/73/182705973.db2.gz JCYQEHICJZUTJN-SSDOTTSWSA-N 0 0 227.289 0.383 10 0 BCAERN O=C([O-])[C@@H]1CN(c2ccccc2)CC[NH2+]1 ZINC000107147370 259579847 /nfs/dbraw/zinc/57/98/47/259579847.db2.gz PKJZUNDIXQIYOE-JTQLQIEISA-N 0 0 206.245 0.549 10 0 BCAERN O=C1CC[C@@H](Cn2cnc3ccncc3c2=O)N1 ZINC000032533138 182747329 /nfs/dbraw/zinc/74/73/29/182747329.db2.gz RHUCDMMPHQNWJL-QMMMGPOBSA-N 0 0 244.254 0.070 10 0 BCAERN O=C(NCCCOCC1CC1)[C@H]1CNC(=O)C1 ZINC000110358188 182773250 /nfs/dbraw/zinc/77/32/50/182773250.db2.gz UGPJCWSXFBXMEZ-SNVBAGLBSA-N 0 0 240.303 0.055 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@H](O)C1CC1 ZINC000070917300 170267499 /nfs/dbraw/zinc/26/74/99/170267499.db2.gz RHOAHXGDOVNKCR-CBAPKCEASA-N 0 0 201.266 0.299 10 0 BCAERN O=C1NC(=O)[C@]2(CCc3ccc(O)cc32)N1 ZINC000026492322 182794388 /nfs/dbraw/zinc/79/43/88/182794388.db2.gz XLWRCBYIGKQONC-LLVKDONJSA-N 0 0 218.212 0.373 10 0 BCAERN O=C1N[C@H]2CS[C@@H](CCCCCO)[C@H]2N1 ZINC000034182012 182818886 /nfs/dbraw/zinc/81/88/86/182818886.db2.gz RGIKRHKHRAAZIO-CIUDSAMLSA-N 0 0 230.333 0.705 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cc(C)nn1C ZINC000044343283 170275202 /nfs/dbraw/zinc/27/52/02/170275202.db2.gz ARKRSGZQBSOTBY-SECBINFHSA-N 0 0 211.265 0.161 10 0 BCAERN O=C1NCCN[C@H]1c1cc(F)c(F)c(F)c1 ZINC000062720876 182804810 /nfs/dbraw/zinc/80/48/10/182804810.db2.gz WDJVHJJJFUQUMZ-VIFPVBQESA-N 0 0 230.189 0.864 10 0 BCAERN O=C1OCC[C@@H]1Oc1ccccc1CO ZINC000020032658 182830358 /nfs/dbraw/zinc/83/03/58/182830358.db2.gz YWQNPLNGEPOALX-JTQLQIEISA-N 0 0 208.213 0.873 10 0 BCAERN O=S(=O)(C[C@H]1CCC[NH2+]1)[N-]c1nncs1 ZINC000049631675 182891353 /nfs/dbraw/zinc/89/13/53/182891353.db2.gz XDOPOPZREJYRSU-ZCFIWIBFSA-N 0 0 248.333 0.032 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H](C)SC)C(C)C ZINC000178720896 134310472 /nfs/dbraw/zinc/31/04/72/134310472.db2.gz MTWRYEXCCGHRPM-HTQZYQBOSA-N 0 0 232.349 0.625 10 0 BCAERN O=S1(=O)CCC(Nc2cccnn2)CC1 ZINC000052816087 182907080 /nfs/dbraw/zinc/90/70/80/182907080.db2.gz QJEGCYANPJEGFX-UHFFFAOYSA-N 0 0 227.289 0.466 10 0 BCAERN O=[N+]([O-])O[C@@H]1COc2c(O)cccc2C1 ZINC000039424135 182920370 /nfs/dbraw/zinc/92/03/70/182920370.db2.gz ASEQEMBUGMPNFA-ZETCQYMHSA-N 0 0 211.173 0.904 10 0 BCAERN O=c1ccn(CCNc2ccccc2F)c(=O)[nH]1 ZINC000053526288 183004015 /nfs/dbraw/zinc/00/40/15/183004015.db2.gz AZKOOUBBJUSEAH-UHFFFAOYSA-N 0 0 249.245 0.788 10 0 BCAERN O=c1ncc(-c2ccc(CO)cc2)c[nH]1 ZINC000065344543 183012099 /nfs/dbraw/zinc/01/20/99/183012099.db2.gz AWBYQPQZAONZQB-UHFFFAOYSA-N 0 0 202.213 0.929 10 0 BCAERN OC1CCC(c2nc(-c3nc[nH]n3)no2)CC1 ZINC000104072602 183028790 /nfs/dbraw/zinc/02/87/90/183028790.db2.gz VLIOFLFEXSMRJS-UHFFFAOYSA-N 0 0 235.247 0.873 10 0 BCAERN CCOCCOCC[C@@H](NC1CC1)C(=O)OC ZINC000062543705 170419342 /nfs/dbraw/zinc/41/93/42/170419342.db2.gz CLCUNCLMAOEBHB-LLVKDONJSA-N 0 0 245.319 0.723 10 0 BCAERN OC1(CCCCC2OCCO2)COC1 ZINC000095699099 183015545 /nfs/dbraw/zinc/01/55/45/183015545.db2.gz XECDLNAWVAMIIE-UHFFFAOYSA-N 0 0 202.250 0.681 10 0 BCAERN OC1(CCN2CCn3ncnc3C2)CC1 ZINC000333031689 183015887 /nfs/dbraw/zinc/01/58/87/183015887.db2.gz CITHBISSWIWMPE-UHFFFAOYSA-N 0 0 208.265 0.009 10 0 BCAERN CCCC[C@@]1(CC)C(=O)N=C(N)NC1=O ZINC000039101539 168978955 /nfs/dbraw/zinc/97/89/55/168978955.db2.gz MVQRCCMWJNYPNM-UHFFFAOYSA-N 0 0 211.265 0.544 10 0 BCAERN CCCC[C@@H](NC(=O)C[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000042170902 168971918 /nfs/dbraw/zinc/97/19/18/168971918.db2.gz ZFTKCYDYUVKUFG-VHSXEESVSA-N 0 0 242.319 0.888 10 0 BCAERN CC(C)(C)NC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000151742485 166622559 /nfs/dbraw/zinc/62/25/59/166622559.db2.gz XWJNDSPBXHRPJQ-MRVPVSSYSA-N 0 0 237.307 0.691 10 0 BCAERN OCC[C@H](O)c1ccc2c(c1)OCCO2 ZINC000039135193 183096624 /nfs/dbraw/zinc/09/66/24/183096624.db2.gz SCPSSMPKRBJSLT-VIFPVBQESA-N 0 0 210.229 0.874 10 0 BCAERN OC[C@@H](O)/C=C\c1cnc2ccccc2n1 ZINC000090697554 183111742 /nfs/dbraw/zinc/11/17/42/183111742.db2.gz VMLSCIVPFGAFEP-OMMCCPJFSA-N 0 0 216.240 0.996 10 0 BCAERN OCCn1nnnc1NC/C=C/c1ccccc1 ZINC000041689068 183103129 /nfs/dbraw/zinc/10/31/29/183103129.db2.gz PFNSHGMTQGCDOU-QPJJXVBHSA-N 0 0 245.286 0.791 10 0 BCAERN OC[C@@H](NCc1cn[nH]n1)c1ccccc1 ZINC000284001526 183109869 /nfs/dbraw/zinc/10/98/69/183109869.db2.gz NGAOLHDNLQSMEO-LLVKDONJSA-N 0 0 218.260 0.628 10 0 BCAERN OC[C@H](O)CSC[C@H]1CCC[C@H](O)C1 ZINC000308590578 183143929 /nfs/dbraw/zinc/14/39/29/183143929.db2.gz VBYPHLXPEGRSIZ-GUBZILKMSA-N 0 0 220.334 0.624 10 0 BCAERN OC[C@H](O)CCc1cnc2ccccc2n1 ZINC000022057653 183142205 /nfs/dbraw/zinc/14/22/05/183142205.db2.gz NGCLMYCHHSCHBB-SNVBAGLBSA-N 0 0 218.256 0.916 10 0 in-vitro BCAERN OC[C@@H]1CN(CCOCC2CC2)CCO1 ZINC000336646279 183126764 /nfs/dbraw/zinc/12/67/64/183126764.db2.gz KBMWKRCLMDWUFD-NSHDSACASA-N 0 0 215.293 0.106 10 0 BCAERN OC[C@@H]1CN(Cc2cnc(Cl)s2)CCO1 ZINC000079328827 183127888 /nfs/dbraw/zinc/12/78/88/183127888.db2.gz GDOJXWCCIXGMHX-ZETCQYMHSA-N 0 0 248.735 0.990 10 0 BCAERN CCO[C@@H]1C[C@](O)(C(F)(F)F)NC1=O ZINC000039099940 170495540 /nfs/dbraw/zinc/49/55/40/170495540.db2.gz ZUHVLAMNMFMKLF-XINAWCOVSA-N 0 0 213.155 0.162 10 0 BCAERN O[C@@H](Cc1nc(-c2ncccn2)no1)C(F)F ZINC000104070019 183184410 /nfs/dbraw/zinc/18/44/10/183184410.db2.gz HJACPPOYMHTPHQ-YFKPBYRVSA-N 0 0 242.185 0.695 10 0 BCAERN OCc1nc(I)c[nH]1 ZINC000095616567 183170320 /nfs/dbraw/zinc/17/03/20/183170320.db2.gz LIAQQAMRANDLPN-UHFFFAOYSA-N 0 0 224.001 0.507 10 0 BCAERN O[C@@H]1CCC[C@@H]1CNc1ncnc2n[nH]cc21 ZINC000266258963 183195904 /nfs/dbraw/zinc/19/59/04/183195904.db2.gz ORIBSHBABZNGSG-VXNVDRBHSA-N 0 0 233.275 0.926 10 0 BCAERN CCCN(C)c1ccc(S(N)(=O)=O)cc1N ZINC000037022388 169088561 /nfs/dbraw/zinc/08/85/61/169088561.db2.gz SJHYQYJQXPOULL-UHFFFAOYSA-N 0 0 243.332 0.762 10 0 BCAERN O[C@@H]1COC[C@H](OCc2ccccc2)[C@@H]1O ZINC000017045773 183209628 /nfs/dbraw/zinc/20/96/28/183209628.db2.gz RANXZJAPWYSNOD-GRYCIOLGSA-N 0 0 224.256 0.324 10 0 BCAERN CCCN(CC(=O)N(C)C)C(=O)[C@H](C)COC ZINC000103384086 169092630 /nfs/dbraw/zinc/09/26/30/169092630.db2.gz HLVMCLVRJADRBW-SNVBAGLBSA-N 0 0 244.335 0.596 10 0 BCAERN CCC[N@H+](CC(=O)[O-])[C@@H]1CCC[C@@H]1O ZINC000038021991 169099148 /nfs/dbraw/zinc/09/91/48/169099148.db2.gz ZCEVITVSZCBKGT-BDAKNGLRSA-N 0 0 201.266 0.696 10 0 BCAERN O[C@H]1COC[C@@H]1NCc1ccc(F)cc1F ZINC000051017279 183247100 /nfs/dbraw/zinc/24/71/00/183247100.db2.gz JZEGUDHCQQJFPW-QWRGUYRKSA-N 0 0 229.226 0.814 10 0 BCAERN [O-][C@]1(C(F)(F)F)ON=C2CC[NH2+]C[C@@H]21 ZINC000043464119 183250392 /nfs/dbraw/zinc/25/03/92/183250392.db2.gz BCLPOFHYPHGKJR-NJGYIYPDSA-N 0 0 210.155 0.233 10 0 BCAERN O[C@H]1c2ccccc2OC[C@@H]1N1CCOCC1 ZINC000044115531 183251032 /nfs/dbraw/zinc/25/10/32/183251032.db2.gz ZQWCSLURBJEZNM-AAEUAGOBSA-N 0 0 235.283 0.813 10 0 BCAERN CCCN(CCC(=O)NCC)CC(=O)OC ZINC000051779553 169138622 /nfs/dbraw/zinc/13/86/22/169138622.db2.gz XBINWUUGCFVQEK-UHFFFAOYSA-N 0 0 230.308 0.398 10 0 BCAERN CCCN(CCC)C(=O)[C@@H]1CNC(=O)C1 ZINC000110349536 169143282 /nfs/dbraw/zinc/14/32/82/169143282.db2.gz QFIFXVAEDDSVLG-VIFPVBQESA-N 0 0 212.293 0.771 10 0 BCAERN CCCN(CCNC(C)=O)CC(=O)OC ZINC000050065964 169159824 /nfs/dbraw/zinc/15/98/24/169159824.db2.gz MYFUIUDGSQHJPM-UHFFFAOYSA-N 0 0 216.281 0.008 10 0 BCAERN CCCN1C(=O)NC2NC(=O)N(CCC)C21 ZINC000002476569 169184435 /nfs/dbraw/zinc/18/44/35/169184435.db2.gz IQCCLOCUHBTKJQ-UHFFFAOYSA-N 0 0 226.280 0.509 10 0 BCAERN c1c[nH]c(CN2CCC[C@H](Cn3cncn3)C2)n1 ZINC000111229144 183325781 /nfs/dbraw/zinc/32/57/81/183325781.db2.gz HKIOTQGPAKPVJM-NSHDSACASA-N 0 0 246.318 0.913 10 0 BCAERN CCCN1CC[NH+]([C@H](C)C(=O)[O-])CC1 ZINC000020551147 169203501 /nfs/dbraw/zinc/20/35/01/169203501.db2.gz IJJOGOHOEBBPTI-SECBINFHSA-N 0 0 200.282 0.487 10 0 BCAERN c1cc2c(c(CNC3COC3)c1)OCO2 ZINC000076640921 183350490 /nfs/dbraw/zinc/35/04/90/183350490.db2.gz AEANVMBDVDLQCW-UHFFFAOYSA-N 0 0 207.229 0.904 10 0 BCAERN CCCNC(=O)Cn1cccc(O)c1=O ZINC000029469738 169233546 /nfs/dbraw/zinc/23/35/46/169233546.db2.gz WOKYKDOQLDUXCB-UHFFFAOYSA-N 0 0 210.233 0.080 10 0 BCAERN CCCNC(=O)CCNC(=O)[C@@H](C)COC ZINC000103431599 169215741 /nfs/dbraw/zinc/21/57/41/169215741.db2.gz OPEUMRCOBYZDSK-VIFPVBQESA-N 0 0 230.308 0.301 10 0 BCAERN CCCNC(=O)CN(C)C(=O)c1ccc(N)cc1 ZINC000037799317 169218008 /nfs/dbraw/zinc/21/80/08/169218008.db2.gz WGTLQKKOSOGOMG-UHFFFAOYSA-N 0 0 249.314 0.867 10 0 BCAERN CCCNC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000343276305 169235086 /nfs/dbraw/zinc/23/50/86/169235086.db2.gz NTHGISQRBZVHBP-IUCAKERBSA-N 0 0 216.281 0.188 10 0 BCAERN CCCNC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000135789214 169238855 /nfs/dbraw/zinc/23/88/55/169238855.db2.gz NQUBQDNMUDPHPU-VIFPVBQESA-N 0 0 234.321 0.273 10 0 BCAERN CCCNC(=O)[C@H](C)[N@H+](CC)CCC(=O)[O-] ZINC000038025075 169245186 /nfs/dbraw/zinc/24/51/86/169245186.db2.gz NSXHXZFTWSSNEC-VIFPVBQESA-N 0 0 230.308 0.698 10 0 BCAERN CCCNC(=O)[C@H](C)N[C@H](C(=O)OC)C(C)C ZINC000035084761 169247385 /nfs/dbraw/zinc/24/73/85/169247385.db2.gz UWZDMMPJPYJVAN-UWVGGRQHSA-N 0 0 244.335 0.688 10 0 BCAERN CCC[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037182867 169284048 /nfs/dbraw/zinc/28/40/48/169284048.db2.gz IOAHERGAYRHJOD-NSHDSACASA-N 0 0 212.293 0.535 10 0 BCAERN CCCN[C@H](CCN1CCOCC1)C(=O)OC ZINC000062440117 169289338 /nfs/dbraw/zinc/28/93/38/169289338.db2.gz GARHGUIPUXTBNV-LLVKDONJSA-N 0 0 244.335 0.250 10 0 BCAERN COCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000193108273 259594320 /nfs/dbraw/zinc/59/43/20/259594320.db2.gz LNWFMHOKJBQBIM-IUCAKERBSA-N 0 0 209.245 0.584 10 0 BCAERN CCC[NH2+][C@@H](CCN1CCO[C@H](C)C1)C(=O)[O-] ZINC000062441351 169278361 /nfs/dbraw/zinc/27/83/61/169278361.db2.gz FSROLCDQIQELDA-MNOVXSKESA-N 0 0 244.335 0.550 10 0 BCAERN CCCOCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000123999112 169303335 /nfs/dbraw/zinc/30/33/35/169303335.db2.gz IFKVFZVZQLZWFY-SNVBAGLBSA-N 0 0 242.319 0.492 10 0 BCAERN CCCOCC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112652255 169307097 /nfs/dbraw/zinc/30/70/97/169307097.db2.gz PQLUXTGYIHEZPI-SECBINFHSA-N 0 0 238.291 0.136 10 0 BCAERN CCCO[C@H]1CCCN(C(=O)C(=O)OCC)C1 ZINC000042426591 169312186 /nfs/dbraw/zinc/31/21/86/169312186.db2.gz PLVXIYSNCPASBN-JTQLQIEISA-N 0 0 243.303 0.967 10 0 BCAERN CCCS(=O)(=O)N[C@H](C(N)=S)C(C)C ZINC000057529479 169333344 /nfs/dbraw/zinc/33/33/44/169333344.db2.gz LLMWTRGVMSFRFM-ZETCQYMHSA-N 0 0 238.378 0.627 10 0 BCAERN CCC[C@@H](C)N(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471652 169366025 /nfs/dbraw/zinc/36/60/25/169366025.db2.gz YFDZAGIUHCGPFB-SSDOTTSWSA-N 0 0 246.336 0.801 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@H](C)N[C@@H](C)C(=O)OC ZINC000049360555 169368875 /nfs/dbraw/zinc/36/88/75/169368875.db2.gz BDITXSQBUIAMIG-UTLUCORTSA-N 0 0 244.335 0.831 10 0 BCAERN CCC[C@@H](C)N(C)C(=O)C1=NNC(=O)CC1 ZINC000035238993 169362512 /nfs/dbraw/zinc/36/25/12/169362512.db2.gz BWCKYHMPNQWFNX-MRVPVSSYSA-N 0 0 225.292 0.899 10 0 BCAERN c1cnc(NCNc2cnccn2)cn1 ZINC000207528908 183481091 /nfs/dbraw/zinc/48/10/91/183481091.db2.gz XNKYPFCWWPVMAW-UHFFFAOYSA-N 0 0 202.221 0.748 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)[O-] ZINC000040483112 169397240 /nfs/dbraw/zinc/39/72/40/169397240.db2.gz DOOHMGGMPJWZIK-HTQZYQBOSA-N 0 0 230.308 0.729 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](CO)C2)O1 ZINC000222393487 134334272 /nfs/dbraw/zinc/33/42/72/134334272.db2.gz GBUVRYOFVTVBMX-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN CCC[C@@](C)(O)C(=O)NCCn1cc(C)cn1 ZINC000126256640 169455013 /nfs/dbraw/zinc/45/50/13/169455013.db2.gz KKSYZYSCLURVCX-GFCCVEGCSA-N 0 0 239.319 0.859 10 0 BCAERN CCC[C@H]([NH2+]CCOCCOC)C(=O)[O-] ZINC000070028163 169511185 /nfs/dbraw/zinc/51/11/85/169511185.db2.gz PTFQSHTZSFKCPF-VIFPVBQESA-N 0 0 219.281 0.492 10 0 BCAERN COCCOCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000194190618 259616495 /nfs/dbraw/zinc/61/64/95/259616495.db2.gz MSQNVJQSWNNLQG-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN CCC[C@H](CCO)CNC(=O)[C@H]1CNC(=O)C1 ZINC000225026425 134353180 /nfs/dbraw/zinc/35/31/80/134353180.db2.gz XXSDXKAIOTXMMF-NXEZZACHSA-N 0 0 242.319 0.037 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCO[C@H](CO)C1 ZINC000164475846 535469284 /nfs/dbraw/zinc/46/92/84/535469284.db2.gz CZPGFXVNLYBDQC-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)C[C@H](C)C(=O)N1CCOC[C@H]1C(N)=O ZINC000184931341 134371493 /nfs/dbraw/zinc/37/14/93/134371493.db2.gz JWACRRDVGPWWIG-UWVGGRQHSA-N 0 0 242.319 0.381 10 0 BCAERN Cc1cccc(CS(N)(=O)=O)c1F ZINC000156961267 383850529 /nfs/dbraw/zinc/85/05/29/383850529.db2.gz YZYCHCDREOJMHJ-UHFFFAOYSA-N 0 0 203.238 0.923 10 0 BCAERN Nc1nccnc1C(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000309592660 383881517 /nfs/dbraw/zinc/88/15/17/383881517.db2.gz HJBSBTXZUOIOBY-YUMQZZPRSA-N 0 0 218.260 0.683 10 0 BCAERN O=C(NCC1CC1)[C@H]1Cn2cccc2C(=O)N1 ZINC000257180802 383866412 /nfs/dbraw/zinc/86/64/12/383866412.db2.gz LXMRLHJJNJOTMB-SECBINFHSA-N 0 0 233.271 0.126 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@H]2C[NH2+]CCOC2)C1 ZINC000643733765 383869995 /nfs/dbraw/zinc/86/99/95/383869995.db2.gz LREMFKONJMCXIY-RYUDHWBXSA-N 0 0 240.347 0.727 10 0 BCAERN COC(=O)c1cc(=O)nc2ccc(Cl)nn21 ZINC000000153237 383833314 /nfs/dbraw/zinc/83/33/14/383833314.db2.gz LMBWGLASLBYYEV-UHFFFAOYSA-N 0 0 239.618 0.530 10 0 BCAERN CC(=O)N[C@H](COC(C)=O)[C@H](C)OC(C)=O ZINC000001594628 383910191 /nfs/dbraw/zinc/91/01/91/383910191.db2.gz YADOXUWHQQGDPR-QUBYGPBYSA-N 0 0 231.248 0.006 10 0 BCAERN C[C@H]1CN=C(C(=O)N(CCO)c2ccccc2)N1 ZINC000256029713 383901048 /nfs/dbraw/zinc/90/10/48/383901048.db2.gz DBRZUYPBHLOUCB-JTQLQIEISA-N 0 0 247.298 0.402 10 0 BCAERN C[C@@H]1CN=C(C(=O)Nc2ccc(O)cc2)N1 ZINC000256029637 383901082 /nfs/dbraw/zinc/90/10/82/383901082.db2.gz BCWBYPIPUYIONQ-SSDOTTSWSA-N 0 0 219.244 0.721 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H](C)CCCO)CCOC1 ZINC000401741706 383902969 /nfs/dbraw/zinc/90/29/69/383902969.db2.gz LDAPKTPNOVOKQW-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN O=C([O-])[C@@H](C1CCCC1)[NH+]1CCOCC1 ZINC000050272943 383988078 /nfs/dbraw/zinc/98/80/78/383988078.db2.gz OVQJXNGSSPYHGC-SNVBAGLBSA-N 0 0 213.277 0.962 10 0 BCAERN O=S1(=O)CCN[C@H](c2ccccc2)C1 ZINC000068593710 384002856 /nfs/dbraw/zinc/00/28/56/384002856.db2.gz HJFOLVLLDKHEIQ-JTQLQIEISA-N 0 0 211.286 0.746 10 0 BCAERN CC(=O)c1nc2cc(S(N)(=O)=O)ccc2[nH]1 ZINC000089195002 383941803 /nfs/dbraw/zinc/94/18/03/383941803.db2.gz ANBXFBCWKHFXJZ-UHFFFAOYSA-N 0 0 239.256 0.413 10 0 BCAERN Nc1ccc(NCCO)c2cnn(O)c21 ZINC000089200696 383944271 /nfs/dbraw/zinc/94/42/71/383944271.db2.gz UGBGXWNLKKRSEY-UHFFFAOYSA-N 0 0 208.221 0.260 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@]1(CO)CCOC1 ZINC000348231471 383948621 /nfs/dbraw/zinc/94/86/21/383948621.db2.gz XYHXBLWSJXABNS-FOGDFJRCSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@]1(CO)CCOC1 ZINC000348231474 383948725 /nfs/dbraw/zinc/94/87/25/383948725.db2.gz XYHXBLWSJXABNS-SCVCMEIPSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@@]1(CO)CCOC1 ZINC000348231468 383949914 /nfs/dbraw/zinc/94/99/14/383949914.db2.gz XYHXBLWSJXABNS-CKYFFXLPSA-N 0 0 227.304 0.690 10 0 BCAERN CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C(N)=O ZINC000098087655 383964579 /nfs/dbraw/zinc/96/45/79/383964579.db2.gz VLAGXRRGXCNITB-BWZBUEFSSA-N 0 0 226.276 0.870 10 0 BCAERN O=C(OCCOCCO)C(=O)c1ccccc1 ZINC000113287571 383973319 /nfs/dbraw/zinc/97/33/19/383973319.db2.gz RQGSZGCFMVGVJR-UHFFFAOYSA-N 0 0 238.239 0.421 10 0 BCAERN COC[C@H](O)CNC(=O)C1CC(C)C1 ZINC000518569561 384020992 /nfs/dbraw/zinc/02/09/92/384020992.db2.gz FQPNUVVUFGTVMC-AMDVSUOASA-N 0 0 201.266 0.156 10 0 BCAERN Nc1ncnc2c1cnn2[C@H]1CC[C@@H](CO)O1 ZINC000003792209 384026149 /nfs/dbraw/zinc/02/61/49/384026149.db2.gz VXDZBUXUMQZMGN-POYBYMJQSA-N 0 0 235.247 0.078 10 0 BCAERN C[C@@H](c1nn(C)c(=S)[nH]1)n1cccn1 ZINC000235282675 384087149 /nfs/dbraw/zinc/08/71/49/384087149.db2.gz IVAMRDKSUVSIBM-LURJTMIESA-N 0 0 209.278 0.910 10 0 BCAERN O=C1[C@H](Sc2cn[nH]n2)CCN1C1CC1 ZINC000155988770 384076213 /nfs/dbraw/zinc/07/62/13/384076213.db2.gz KJHNCRFEWRTOSQ-SSDOTTSWSA-N 0 0 224.289 0.660 10 0 BCAERN C[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CO ZINC000039093331 384100771 /nfs/dbraw/zinc/10/07/71/384100771.db2.gz LQZNGCKFWOIZCE-RQJHMYQMSA-N 0 0 205.254 0.253 10 0 BCAERN COC(=O)c1cn(C)c(C(=O)OC)c1N ZINC000072416573 384118026 /nfs/dbraw/zinc/11/80/26/384118026.db2.gz RTDVKRFZVNMQMB-UHFFFAOYSA-N 0 0 212.205 0.181 10 0 BCAERN COC(=O)C(=O)Nc1ncc(Cl)s1 ZINC000039123829 384105234 /nfs/dbraw/zinc/10/52/34/384105234.db2.gz TZGVXHPEPWKAIH-UHFFFAOYSA-N 0 0 220.637 0.908 10 0 BCAERN CON(C)C(=O)c1cnc(SC)nc1N ZINC000091302052 384113931 /nfs/dbraw/zinc/11/39/31/384113931.db2.gz QNWQUZXWVUANME-UHFFFAOYSA-N 0 0 228.277 0.414 10 0 BCAERN C[C@@H]1Cc2[nH]c(=O)c(C(N)=O)cc2[C@H](O)C1 ZINC000072416504 384116741 /nfs/dbraw/zinc/11/67/41/384116741.db2.gz HYXMCPVZLNQWLL-MLUIRONXSA-N 0 0 222.244 0.090 10 0 BCAERN COC(=O)c1ncn(-c2cccc(O)c2)n1 ZINC000091351909 384120561 /nfs/dbraw/zinc/12/05/61/384120561.db2.gz LHLDGJYGTLIBPG-UHFFFAOYSA-N 0 0 219.200 0.760 10 0 BCAERN COC(=O)COc1cnnc(Cl)c1 ZINC000091351923 384121390 /nfs/dbraw/zinc/12/13/90/384121390.db2.gz PKIGUQASUGQUMZ-UHFFFAOYSA-N 0 0 202.597 0.682 10 0 BCAERN CNc1cc(S(=O)(=O)NC)ccn1 ZINC000050637990 384121620 /nfs/dbraw/zinc/12/16/20/384121620.db2.gz LVEQXELGXRPZPX-UHFFFAOYSA-N 0 0 201.251 0.031 10 0 BCAERN O=NN(O)C[C@H](O)COc1ccccc1 ZINC000005665240 384124433 /nfs/dbraw/zinc/12/44/33/384124433.db2.gz JVJFMNVZEUOKHK-QMMMGPOBSA-N 0 0 212.205 0.799 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc2n[nH]nc2c1 ZINC000091525914 384129923 /nfs/dbraw/zinc/12/99/23/384129923.db2.gz IDFFEKMEICBELB-UHFFFAOYSA-N 0 0 246.270 0.459 10 0 BCAERN CCS(=O)(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116371096 384131642 /nfs/dbraw/zinc/13/16/42/384131642.db2.gz JELPMZAHAJGGBI-SECBINFHSA-N 0 0 243.332 0.559 10 0 BCAERN O=C([O-])C1CCN(C(=O)[C@@H]2CCCC[NH2+]2)CC1 ZINC000040471471 384154704 /nfs/dbraw/zinc/15/47/04/384154704.db2.gz YNPXRLCIISJFFA-JTQLQIEISA-N 0 0 240.303 0.452 10 0 BCAERN CNS(=O)(=O)c1cc(N)cc(F)c1 ZINC000070954039 384144131 /nfs/dbraw/zinc/14/41/31/384144131.db2.gz STQADXPMCZMRRX-UHFFFAOYSA-N 0 0 204.226 0.316 10 0 BCAERN C[C@H](O)CCNC(=O)CNCC(F)(F)F ZINC000080115431 384160147 /nfs/dbraw/zinc/16/01/47/384160147.db2.gz ONUPQIQGPYOGHY-LURJTMIESA-N 0 0 228.214 0.025 10 0 BCAERN C[C@@H](O)CCNC(=O)CNCC(F)(F)F ZINC000080115435 384160584 /nfs/dbraw/zinc/16/05/84/384160584.db2.gz ONUPQIQGPYOGHY-ZCFIWIBFSA-N 0 0 228.214 0.025 10 0 BCAERN COC(=O)[C@@H]1CCCN1Cc1cccc(N)n1 ZINC000092368579 384176063 /nfs/dbraw/zinc/17/60/63/384176063.db2.gz KXJPWGJYOWKGIX-JTQLQIEISA-N 0 0 235.287 0.801 10 0 BCAERN COCC1(CC(=O)NCC2CC(O)C2)CC1 ZINC000401277910 384167626 /nfs/dbraw/zinc/16/76/26/384167626.db2.gz BVXHOQLIAGXGDF-UHFFFAOYSA-N 0 0 227.304 0.690 10 0 BCAERN Cc1ccc(CN2CCOC[C@@H]2C(N)=O)cc1 ZINC000092230601 384168878 /nfs/dbraw/zinc/16/88/78/384168878.db2.gz XMQROYYQWOTQQN-GFCCVEGCSA-N 0 0 234.299 0.681 10 0 BCAERN Cc1csc(CN2CCOC[C@H]2C(N)=O)n1 ZINC000092421486 384177950 /nfs/dbraw/zinc/17/79/50/384177950.db2.gz QEQFQMXCONCDJB-QMMMGPOBSA-N 0 0 241.316 0.138 10 0 BCAERN Cc1cnn(CCNC(=O)c2cccn2C)c1 ZINC000117818830 384181656 /nfs/dbraw/zinc/18/16/56/384181656.db2.gz WIYUYOIHVQWYEQ-UHFFFAOYSA-N 0 0 232.287 0.960 10 0 BCAERN Cc1cnn(CCNC(=O)c2cnc(C)cn2)c1 ZINC000117809580 384181814 /nfs/dbraw/zinc/18/18/14/384181814.db2.gz AALGQFUCZJOUPT-UHFFFAOYSA-N 0 0 245.286 0.720 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccc[nH]2)c1 ZINC000117816633 384182178 /nfs/dbraw/zinc/18/21/78/384182178.db2.gz DEBRSUNHUQZQMU-UHFFFAOYSA-N 0 0 218.260 0.950 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cncc(OCCO)n1 ZINC000132342266 384186542 /nfs/dbraw/zinc/18/65/42/384186542.db2.gz JGQZPRPEEPCKQZ-SFYZADRCSA-N 0 0 209.249 0.668 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2cnn(C)c2)c1 ZINC000118009651 384186629 /nfs/dbraw/zinc/18/66/29/384186629.db2.gz VDCKBJHITQTZGP-UHFFFAOYSA-N 0 0 248.290 0.747 10 0 BCAERN O=c1[nH]nc(Br)c2nccnc12 ZINC000072338663 384207451 /nfs/dbraw/zinc/20/74/51/384207451.db2.gz CGDYJJCLDPYBHA-UHFFFAOYSA-N 0 0 227.021 0.476 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@@H]3C[C@@H]3C2)CCOC1 ZINC000401893207 384230608 /nfs/dbraw/zinc/23/06/08/384230608.db2.gz IKZCFPKUPGISSD-NGZCFLSTSA-N 0 0 211.261 0.270 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)no1 ZINC000282298374 384218985 /nfs/dbraw/zinc/21/89/85/384218985.db2.gz YWSQWJULISHCQZ-SFYZADRCSA-N 0 0 237.259 0.380 10 0 BCAERN O=C1N[C@@H](c2cccc(O)c2)N2CCOC[C@@H]12 ZINC000093883312 384277032 /nfs/dbraw/zinc/27/70/32/384277032.db2.gz QVLOOBJXYRRHCF-WDEREUQCSA-N 0 0 234.255 0.221 10 0 BCAERN Cc1nc(N)nc(N[C@@H](C)[C@H]2CCCO2)n1 ZINC000304399682 384267676 /nfs/dbraw/zinc/26/76/76/384267676.db2.gz ANICWWPIYMAJMH-POYBYMJQSA-N 0 0 223.280 0.742 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@H](SC)C2)CCOC1 ZINC000335434970 384275590 /nfs/dbraw/zinc/27/55/90/384275590.db2.gz MDWLKQJAIFYZFX-GXSJLCMTSA-N 0 0 245.344 0.756 10 0 BCAERN O=C(N[C@@H]1COc2ccccc21)[C@@H]1CCC(=O)N1 ZINC000074911512 384310907 /nfs/dbraw/zinc/31/09/07/384310907.db2.gz HYMFNIXQTSKNKD-VHSXEESVSA-N 0 0 246.266 0.515 10 0 BCAERN CN(Cc1nccs1)C(=O)[C@@H]1CNC(=O)C1 ZINC000173848869 384278679 /nfs/dbraw/zinc/27/86/79/384278679.db2.gz NXCDLLMARNLFJK-ZETCQYMHSA-N 0 0 239.300 0.238 10 0 BCAERN Cc1ccc([C@H]2NC(=O)[C@@H]3COCCN32)cc1 ZINC000093885537 384279013 /nfs/dbraw/zinc/27/90/13/384279013.db2.gz SHEMAJLJPFIWAI-RYUDHWBXSA-N 0 0 232.283 0.824 10 0 BCAERN O=C1N[C@H](c2cccs2)N2CCOC[C@H]12 ZINC000093885523 384279203 /nfs/dbraw/zinc/27/92/03/384279203.db2.gz TZOSBRGIKKQVRR-APPZFPTMSA-N 0 0 224.285 0.577 10 0 BCAERN [NH3+][C@@H](COS(=O)(=O)[O-])Cc1ccccc1 ZINC000097758248 384281042 /nfs/dbraw/zinc/28/10/42/384281042.db2.gz LHQMNZCLMGUAMY-SECBINFHSA-N 0 0 231.273 0.376 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)c1cccnc1 ZINC000083154121 384286963 /nfs/dbraw/zinc/28/69/63/384286963.db2.gz RGRQGNWANAMGHY-UHFFFAOYSA-N 0 0 242.300 0.585 10 0 BCAERN Cn1cncc1C(=O)NC[C@@H](O)C(C)(C)C ZINC000289864802 384289542 /nfs/dbraw/zinc/28/95/42/384289542.db2.gz QXKVQIWIAGABDS-SECBINFHSA-N 0 0 225.292 0.557 10 0 BCAERN CO[C@H]1C[C@H](CO)N(c2nnc(C)s2)C1 ZINC000308804832 384303726 /nfs/dbraw/zinc/30/37/26/384303726.db2.gz ANRPLNBIMJNTEI-SFYZADRCSA-N 0 0 229.305 0.433 10 0 BCAERN CN(CC[NH+](C)C)Cc1ccc(N)nc1 ZINC000075769051 384335754 /nfs/dbraw/zinc/33/57/54/384335754.db2.gz YGVGONPUJLPQCP-UHFFFAOYSA-N 0 0 208.309 0.657 10 0 BCAERN Cc1cc(CC(=O)N2[C@H](C)COC[C@@H]2C)[nH]n1 ZINC000120283178 384343257 /nfs/dbraw/zinc/34/32/57/384343257.db2.gz HBPFGVNPJYJRSX-AOOOYVTPSA-N 0 0 237.303 0.896 10 0 BCAERN CC(C)C[C@H](O)CNc1ccc2nnnn2n1 ZINC000224289439 384351863 /nfs/dbraw/zinc/35/18/63/384351863.db2.gz QJAMKBNBCJWAMJ-QMMMGPOBSA-N 0 0 236.279 0.338 10 0 BCAERN COc1nccnc1CN1CCCC[C@H]1CO ZINC000095076470 384353217 /nfs/dbraw/zinc/35/32/17/384353217.db2.gz AXKRWEQJCFVOTC-JTQLQIEISA-N 0 0 237.303 0.832 10 0 BCAERN COc1nccnc1CN1CCC[C@H](CO)C1 ZINC000095076459 384353355 /nfs/dbraw/zinc/35/33/55/384353355.db2.gz OLEWBCWJCXBTQZ-JTQLQIEISA-N 0 0 237.303 0.690 10 0 BCAERN O=C(CN1CC[C@@H](CO)C1)c1ccc[nH]1 ZINC000095078662 384354598 /nfs/dbraw/zinc/35/45/98/384354598.db2.gz XFWOAGKHOYWOHQ-SECBINFHSA-N 0 0 208.261 0.512 10 0 BCAERN O=C([O-])[C@@H]1CN(Cc2cncs2)CC[NH2+]1 ZINC000095078096 384355152 /nfs/dbraw/zinc/35/51/52/384355152.db2.gz AVWFICPEHPCXGQ-QMMMGPOBSA-N 0 0 227.289 0.002 10 0 BCAERN Cc1ccc(S(=O)(=O)NC2CC2)nn1 ZINC000095090605 384361022 /nfs/dbraw/zinc/36/10/22/384361022.db2.gz OQAWKLQKZMKQBN-UHFFFAOYSA-N 0 0 213.262 0.226 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1cncc(O)c1 ZINC000134566369 384366281 /nfs/dbraw/zinc/36/62/81/384366281.db2.gz JHQNDTSJHZTYQL-XVKPBYJWSA-N 0 0 222.244 0.694 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000075523274 384330183 /nfs/dbraw/zinc/33/01/83/384330183.db2.gz AAAMKEZKOXHOOA-SCZZXKLOSA-N 0 0 248.282 0.689 10 0 BCAERN COC(=O)/C=C\c1c(N)cncc1OC ZINC000077020715 384393523 /nfs/dbraw/zinc/39/35/23/384393523.db2.gz FFKKGZUKXYPUMX-ARJAWSKDSA-N 0 0 208.217 0.859 10 0 BCAERN Cn1cccc1C(=O)NCC1CC(O)C1 ZINC000084447068 384398000 /nfs/dbraw/zinc/39/80/00/384398000.db2.gz XVIUBQOUAPJKPO-UHFFFAOYSA-N 0 0 208.261 0.526 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C(=O)OC ZINC000238272125 384402696 /nfs/dbraw/zinc/40/26/96/384402696.db2.gz UOKUPRSUYRDFEB-FXQIFTODSA-N 0 0 217.265 0.071 10 0 BCAERN O=Cc1cn(CC[NH+]2CCCCCC2)nn1 ZINC000095936803 384413985 /nfs/dbraw/zinc/41/39/85/384413985.db2.gz GMZJWCZAKHHVIA-UHFFFAOYSA-N 0 0 222.292 0.967 10 0 BCAERN COC(=O)c1ccn2c(=O)cc([O-])nc2c1 ZINC000095936287 384415086 /nfs/dbraw/zinc/41/50/86/384415086.db2.gz QPJRMRNNDLIWPO-UHFFFAOYSA-N 0 0 220.184 0.187 10 0 BCAERN COC(=O)[C@@H]1C[C@H]2[C@@H](N1)[C@@H]2C(F)(F)F ZINC000095939029 384416484 /nfs/dbraw/zinc/41/64/84/384416484.db2.gz LIRVRIJXYGMRMG-JGWLITMVSA-N 0 0 209.167 0.698 10 0 BCAERN CS(=O)(=O)n1cc(C=O)c2cccnc21 ZINC000095937221 384417573 /nfs/dbraw/zinc/41/75/73/384417573.db2.gz BRYWKWRHFPJKPA-UHFFFAOYSA-N 0 0 224.241 0.657 10 0 BCAERN C[C@@H]1O[C@@]2(C[S@]1=O)CN1CCC2CC1 ZINC000013886702 384378906 /nfs/dbraw/zinc/37/89/06/384378906.db2.gz CFUGNFXJXCPICM-PWZJLYFZSA-N 0 0 215.318 0.576 10 0 BCAERN O[C@@H]1CCC[C@H]1CNCc1csnn1 ZINC000084225254 384380330 /nfs/dbraw/zinc/38/03/30/384380330.db2.gz MEHADVMDQHTMKZ-IONNQARKSA-N 0 0 213.306 0.789 10 0 BCAERN CN(C[C@@H]1CC=CCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000334192087 384380897 /nfs/dbraw/zinc/38/08/97/384380897.db2.gz JASYEUNTQLZLIU-MNOVXSKESA-N 0 0 236.315 0.937 10 0 BCAERN C[C@@H]1Cn2c(nnc2C(F)(F)F)CN1 ZINC000095627645 384382460 /nfs/dbraw/zinc/38/24/60/384382460.db2.gz IHUNMXWBWPGWCX-SCSAIBSYSA-N 0 0 206.171 0.789 10 0 BCAERN COc1ccc(S(N)(=O)=O)c([O-])c1 ZINC000095720973 384389535 /nfs/dbraw/zinc/38/95/35/384389535.db2.gz ZJIRUFKWDHDTQI-UHFFFAOYSA-N 0 0 203.219 0.048 10 0 BCAERN COc1cc(CCNC(C)=O)c(OC)cc1N ZINC000096300458 384448871 /nfs/dbraw/zinc/44/88/71/384448871.db2.gz YYPBXBIBNKNOQS-UHFFFAOYSA-N 0 0 238.287 0.965 10 0 BCAERN COC(=O)c1cc2cnc(OC)nc2[nH]c1=O ZINC000039120982 384427623 /nfs/dbraw/zinc/42/76/23/384427623.db2.gz NMTHBAGOFSULOR-UHFFFAOYSA-N 0 0 235.199 0.113 10 0 BCAERN CC(C)(C)OC(=O)[C@]1(C(=O)[O-])CCC[C@H]1[NH3+] ZINC000078062595 384428157 /nfs/dbraw/zinc/42/81/57/384428157.db2.gz NZBULEMJQQIFQG-RDDDGLTNSA-N 0 0 229.276 0.910 10 0 BCAERN COc1cnn(C)c1[C@@H](N)C(F)(F)F ZINC000157270543 384459475 /nfs/dbraw/zinc/45/94/75/384459475.db2.gz FJQNRPHJLJRBAR-ZCFIWIBFSA-N 0 0 209.171 0.991 10 0 BCAERN C[C@H](Nc1nc(Cl)nc(Cl)n1)C(N)=O ZINC000061518318 384475011 /nfs/dbraw/zinc/47/50/11/384475011.db2.gz YPMKDYIKLHIANY-REOHCLBHSA-N 0 0 236.062 0.464 10 0 BCAERN Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)c(C)n1 ZINC000122355745 384479024 /nfs/dbraw/zinc/47/90/24/384479024.db2.gz CBQXGTTWRBELHI-SECBINFHSA-N 0 0 233.271 0.773 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](CO)C[C@H]1CO ZINC000079061899 384481446 /nfs/dbraw/zinc/48/14/46/384481446.db2.gz WJEVPMAGBRSSAM-BDAKNGLRSA-N 0 0 231.292 0.597 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2C[NH2+]CCOC2)[C@@H]1C ZINC000643671030 384497915 /nfs/dbraw/zinc/49/79/15/384497915.db2.gz IJWRZCKIQOKBAZ-UTUOFQBUSA-N 0 0 240.347 0.869 10 0 BCAERN CO[C@@]1(C(=O)N[C@H]2CSC2(C)C)CCOC1 ZINC000334399433 384486585 /nfs/dbraw/zinc/48/65/85/384486585.db2.gz MJJULUYJQBTSHG-KWQFWETISA-N 0 0 245.344 0.802 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)NC(C)(C)C ZINC000335753210 384495083 /nfs/dbraw/zinc/49/50/83/384495083.db2.gz JWRXGSYBYVWKGG-YUMQZZPRSA-N 0 0 227.308 0.751 10 0 BCAERN CCOCCNC(=O)CN1CCS[C@@H](C)C1 ZINC000175957046 384516448 /nfs/dbraw/zinc/51/64/48/384516448.db2.gz WZWJRCXAHYXYBO-JTQLQIEISA-N 0 0 246.376 0.576 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCCSC1)c1nnn[n-]1 ZINC000061589354 384519538 /nfs/dbraw/zinc/51/95/38/384519538.db2.gz BRQKVFQUVLJKEW-NKWVEPMBSA-N 0 0 213.310 0.746 10 0 BCAERN Cc1nc(N)nc(NC[C@@H]2CCCC[C@@H]2O)n1 ZINC000302656208 384545657 /nfs/dbraw/zinc/54/56/57/384545657.db2.gz XALGLGSZWNMXMR-IUCAKERBSA-N 0 0 237.307 0.725 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000335880019 384549494 /nfs/dbraw/zinc/54/94/94/384549494.db2.gz CSWOEPLZHLVCGW-BDAKNGLRSA-N 0 0 248.348 0.229 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1cncn1C ZINC000309733708 384571297 /nfs/dbraw/zinc/57/12/97/384571297.db2.gz BTMODAKAXNFMSB-WCBMZHEXSA-N 0 0 222.292 0.177 10 0 BCAERN COC(=O)C1CCC(C(=O)N2CC(O)C2)CC1 ZINC000180398571 384573777 /nfs/dbraw/zinc/57/37/77/384573777.db2.gz JINHFCSZXWKUFN-UHFFFAOYSA-N 0 0 241.287 0.169 10 0 BCAERN C/C(=C/C(N)=O)NC(=O)Cc1ccccc1 ZINC000256881414 384563665 /nfs/dbraw/zinc/56/36/65/384563665.db2.gz PXFLNHFUTIVCHQ-CLFYSBASSA-N 0 0 218.256 0.734 10 0 BCAERN CCc1nnc(CNC(C)(C)COC)n1C ZINC000171202976 384563867 /nfs/dbraw/zinc/56/38/67/384563867.db2.gz KSJGEEIWWPLEPN-UHFFFAOYSA-N 0 0 226.324 0.892 10 0 BCAERN COC(=O)C=C(NC(C)C)C(=O)OC ZINC000100016681 384608964 /nfs/dbraw/zinc/60/89/64/384608964.db2.gz LOBVHVXHSVFWRF-ALCCZGGFSA-N 0 0 201.222 0.214 10 0 BCAERN CO[C@]1(C(=O)NCC(C)(C)CCO)CCOC1 ZINC000356321158 384622546 /nfs/dbraw/zinc/62/25/46/384622546.db2.gz JQYOYRUNBMCHQO-GFCCVEGCSA-N 0 0 245.319 0.317 10 0 BCAERN Cc1n[nH]cc1C(=O)NCC1CC(O)C1 ZINC000084447529 384623897 /nfs/dbraw/zinc/62/38/97/384623897.db2.gz OULORJFTZBGXRX-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@H](C)Cn1cccn1 ZINC000103430773 384627123 /nfs/dbraw/zinc/62/71/23/384627123.db2.gz IFXYYMRURFKEOQ-GHMZBOCLSA-N 0 0 239.319 0.918 10 0 BCAERN CO[C@]1(C(=O)NC[C@@H]2CCC[C@H]2O)CCOC1 ZINC000356327316 384633749 /nfs/dbraw/zinc/63/37/49/384633749.db2.gz WETJIXJBVWMYJH-HOSYDEDBSA-N 0 0 243.303 0.069 10 0 BCAERN CCC(O)(CC)CNC(=O)[C@]1(OC)CCOC1 ZINC000356329132 384631586 /nfs/dbraw/zinc/63/15/86/384631586.db2.gz YORWGNAKPHRNLJ-LBPRGKRZSA-N 0 0 245.319 0.459 10 0 BCAERN CN(C)S(=O)(=O)Nc1cncc(Cl)n1 ZINC000162249177 384592561 /nfs/dbraw/zinc/59/25/61/384592561.db2.gz SCBDNKCUINLSPU-UHFFFAOYSA-N 0 0 236.684 0.348 10 0 BCAERN COC(=O)c1nc(Cl)c(N)cc1N ZINC000098181217 384602385 /nfs/dbraw/zinc/60/23/85/384602385.db2.gz KLZDVVGZLIISLV-UHFFFAOYSA-N 0 0 201.613 0.686 10 0 BCAERN Cc1nsc(SC[C@@H](O)CO)n1 ZINC000086659917 384672035 /nfs/dbraw/zinc/67/20/35/384672035.db2.gz CIHDBUAWRIBLBG-YFKPBYRVSA-N 0 0 206.292 0.292 10 0 BCAERN CNc1nc2c(s1)CS(=O)(=O)CC2 ZINC000061714269 384673863 /nfs/dbraw/zinc/67/38/63/384673863.db2.gz CDABKOSHFIFOIP-UHFFFAOYSA-N 0 0 218.303 0.656 10 0 BCAERN COC(=O)[C@@H](O)CCCNC(=O)OC(C)(C)C ZINC000139960077 384636581 /nfs/dbraw/zinc/63/65/81/384636581.db2.gz SXRIHRGQDXYDBS-QMMMGPOBSA-N 0 0 247.291 0.825 10 0 BCAERN CC/C=C/CCN1CCOC[C@@H]1C(N)=O ZINC000184708976 384639145 /nfs/dbraw/zinc/63/91/45/384639145.db2.gz IBNOLABRDIANCL-HMDXOVGESA-N 0 0 212.293 0.529 10 0 BCAERN O=S(=O)([O-])OCC[NH2+]Cc1ccccc1 ZINC000082048783 384643691 /nfs/dbraw/zinc/64/36/91/384643691.db2.gz COMXZAIDKIXIKT-UHFFFAOYSA-N 0 0 231.273 0.596 10 0 BCAERN CN(C)S(=O)(=O)c1ccccc1CO ZINC000082034515 384644817 /nfs/dbraw/zinc/64/48/17/384644817.db2.gz KBDKCOUCORRGTM-UHFFFAOYSA-N 0 0 215.274 0.429 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H]2CC2(C)C)CCOC1 ZINC000356489662 384644908 /nfs/dbraw/zinc/64/49/08/384644908.db2.gz ZXEVQJBOIUUROX-SKDRFNHKSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H]2CC2(C)C)CCOC1 ZINC000356489656 384646249 /nfs/dbraw/zinc/64/62/49/384646249.db2.gz ZXEVQJBOIUUROX-CABZTGNLSA-N 0 0 227.304 0.954 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C2CC(C)C2)CCO1 ZINC000531000969 384646929 /nfs/dbraw/zinc/64/69/29/384646929.db2.gz BOMQEFVDFWUHCG-UDNWOFFPSA-N 0 0 241.287 0.433 10 0 BCAERN Cn1cnnc1SCc1nnsc1N ZINC000050834192 384647471 /nfs/dbraw/zinc/64/74/71/384647471.db2.gz AGBRRWUJGXSYBZ-UHFFFAOYSA-N 0 0 228.306 0.541 10 0 BCAERN NN1C(=S)N=NC1[C@H]1CCCCO1 ZINC000050964232 384654545 /nfs/dbraw/zinc/65/45/45/384654545.db2.gz MWVBDKNTIWQHSU-RXMQYKEDSA-N 0 0 200.267 0.522 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000335913406 384678206 /nfs/dbraw/zinc/67/82/06/384678206.db2.gz XHAXUWPWWVMTON-BDAKNGLRSA-N 0 0 212.293 0.816 10 0 BCAERN CC[C@H](C)[C@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054071072 384726647 /nfs/dbraw/zinc/72/66/47/384726647.db2.gz PGEHBMNRBSZYFF-FXQIFTODSA-N 0 0 216.281 0.291 10 0 BCAERN CC[C@@H](NC(=O)[C@](C)(CC)OC)C(N)=O ZINC000357846267 384691534 /nfs/dbraw/zinc/69/15/34/384691534.db2.gz DWGDUIBBFJEWRB-XCBNKYQSSA-N 0 0 216.281 0.182 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC(F)(F)CO)O1 ZINC000183876082 384694807 /nfs/dbraw/zinc/69/48/07/384694807.db2.gz PAJLCCBFOUESMU-RQJHMYQMSA-N 0 0 223.219 0.298 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)N[C@@H]2CCOC2)C1 ZINC000401485757 384698530 /nfs/dbraw/zinc/69/85/30/384698530.db2.gz CLZVKHZYFKCZRS-OPRDCNLKSA-N 0 0 228.292 0.188 10 0 BCAERN CCC1(CC)CN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000309920788 384716771 /nfs/dbraw/zinc/71/67/71/384716771.db2.gz QPLKPNMQKQUFHI-VIFPVBQESA-N 0 0 224.304 0.771 10 0 BCAERN CCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643880289 384720715 /nfs/dbraw/zinc/72/07/15/384720715.db2.gz LOATUGRSOYAIJQ-SNVBAGLBSA-N 0 0 201.266 0.962 10 0 BCAERN CC[C@H](N[C@H]1CCC(=O)N[C@H]1C)C(=O)OC ZINC000310004607 384777974 /nfs/dbraw/zinc/77/79/74/384777974.db2.gz GBMFBYNWMFGBSM-CIUDSAMLSA-N 0 0 228.292 0.195 10 0 BCAERN C[C@@H](O)CCNC(=O)c1ccc(O)cc1O ZINC000082994184 384734383 /nfs/dbraw/zinc/73/43/83/384734383.db2.gz VNTISTJBMGSEKH-SSDOTTSWSA-N 0 0 225.244 0.599 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000648156482 384747727 /nfs/dbraw/zinc/74/77/27/384747727.db2.gz JSMFODAXDIEZGQ-RCWTZXSCSA-N 0 0 227.304 0.831 10 0 BCAERN COC[C@@H](C)C(=O)NCc1cccnc1 ZINC000103356528 384762400 /nfs/dbraw/zinc/76/24/00/384762400.db2.gz DMIAWZUFZOOXRL-SECBINFHSA-N 0 0 208.261 0.980 10 0 BCAERN CCS(=O)(=O)NCCn1cc(C)cn1 ZINC000117927708 384769915 /nfs/dbraw/zinc/76/99/15/384769915.db2.gz QBHWWHZOQADXEF-UHFFFAOYSA-N 0 0 217.294 0.131 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)[nH]n1 ZINC000054056241 384819431 /nfs/dbraw/zinc/81/94/31/384819431.db2.gz FOBJVODNSGMGER-RKDXNWHRSA-N 0 0 223.276 0.968 10 0 BCAERN Cc1cc(O)cc(=O)n1CC(=O)N[C@@H]1C[C@@H]1C ZINC000126842730 384834133 /nfs/dbraw/zinc/83/41/33/384834133.db2.gz YLRZPQYEGRTSCW-OIBJUYFYSA-N 0 0 236.271 0.387 10 0 BCAERN CCOc1cc(SC[C@H](O)CO)ncn1 ZINC000126360224 384796302 /nfs/dbraw/zinc/79/63/02/384796302.db2.gz PQQPOZWVVVLRHK-SSDOTTSWSA-N 0 0 230.289 0.321 10 0 BCAERN CCO[C@@]1(C(=O)NCC(=O)C2CC2)CCOC1 ZINC000644416173 384871805 /nfs/dbraw/zinc/87/18/05/384871805.db2.gz HWRBDFKIRLIRNV-LBPRGKRZSA-N 0 0 241.287 0.277 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cc(C)on2)C1 ZINC000310172853 384871912 /nfs/dbraw/zinc/87/19/12/384871912.db2.gz ULTGESRJTOHGRY-IUCAKERBSA-N 0 0 240.259 0.205 10 0 BCAERN O=C(CN1CCC[C@@H](n2cncn2)C1)NC1CC1 ZINC000105898170 384889594 /nfs/dbraw/zinc/88/95/94/384889594.db2.gz TUWANXQMPGJWDO-LLVKDONJSA-N 0 0 249.318 0.194 10 0 BCAERN Cn1ncnc1CNc1ncc(Cl)cn1 ZINC000301493731 384879695 /nfs/dbraw/zinc/87/96/95/384879695.db2.gz RDVDMEQCSLLZQJ-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN CSC[C@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000300761473 384882700 /nfs/dbraw/zinc/88/27/00/384882700.db2.gz KRXSKAONNSLUQX-IUCAKERBSA-N 0 0 233.333 0.205 10 0 BCAERN COC[C@@]1(C)CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000336100124 384890345 /nfs/dbraw/zinc/89/03/45/384890345.db2.gz NWMSPKILEDTZKT-SKDRFNHKSA-N 0 0 240.303 0.008 10 0 BCAERN CO[C@]1(C(=O)N(C)[C@@H]2CCSC2)CCOC1 ZINC000336037607 384844593 /nfs/dbraw/zinc/84/45/93/384844593.db2.gz SBWJXOVQNAVSAS-MWLCHTKSSA-N 0 0 245.344 0.756 10 0 BCAERN Cc1n[nH]cc1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000084226072 384848875 /nfs/dbraw/zinc/84/88/75/384848875.db2.gz DSTGUGRRMVYXMQ-WCBMZHEXSA-N 0 0 223.276 0.609 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)CC(C)=O)CCOC1 ZINC000644404452 384860010 /nfs/dbraw/zinc/86/00/10/384860010.db2.gz IDIMMXIWRGZRNX-JOYOIKCWSA-N 0 0 243.303 0.666 10 0 BCAERN CCC[C@@H](SC[C@H](O)CO)C(=O)OCC ZINC000147964785 384864904 /nfs/dbraw/zinc/86/49/04/384864904.db2.gz IYFUCRNGMKEOHT-RKDXNWHRSA-N 0 0 236.333 0.805 10 0 BCAERN CNS(=O)(=O)c1ccc(N[C@@H]2C[C@H]2C)nc1 ZINC000301267620 384866956 /nfs/dbraw/zinc/86/69/56/384866956.db2.gz QARZNRBBKVLAIE-VXNVDRBHSA-N 0 0 241.316 0.810 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)c1ccccc1 ZINC000107152977 384951797 /nfs/dbraw/zinc/95/17/97/384951797.db2.gz MSHZIRXASNIKOH-KOLCDFICSA-N 0 0 232.283 1.000 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000175329900 384891781 /nfs/dbraw/zinc/89/17/81/384891781.db2.gz ZUGAMQZQGZXVON-WCBMZHEXSA-N 0 0 234.303 0.755 10 0 BCAERN CCO[C@@]1(C(=O)NCC[C@@H](O)CC)CCOC1 ZINC000401564932 384892695 /nfs/dbraw/zinc/89/26/95/384892695.db2.gz ZXDJALWMUUQKCX-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN NS(=O)(=O)Cc1ccc(Cl)cn1 ZINC000156960039 384895421 /nfs/dbraw/zinc/89/54/21/384895421.db2.gz PFYYXFOZUURYMM-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN O=C1N[C@H]2[C@@H](N1)NC(=O)N2Cc1ccccc1 ZINC000148660345 384896739 /nfs/dbraw/zinc/89/67/39/384896739.db2.gz IVLKGZWCBQYQIC-DTWKUNHWSA-N 0 0 232.243 0.177 10 0 BCAERN COc1nc(I)no1 ZINC000156601379 384900620 /nfs/dbraw/zinc/90/06/20/384900620.db2.gz IRIMPKOMMOCGIC-UHFFFAOYSA-N 0 0 225.973 0.683 10 0 BCAERN CCO[C@@]1(C(=O)NCC(C)(F)F)CCOC1 ZINC000644487201 384909361 /nfs/dbraw/zinc/90/93/61/384909361.db2.gz FSSWNXJBAOKVDW-JTQLQIEISA-N 0 0 237.246 0.953 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)COC(C)(C)C)C1 ZINC000310233184 384914798 /nfs/dbraw/zinc/91/47/98/384914798.db2.gz KDTYNPYBMRNXJS-UWVGGRQHSA-N 0 0 245.319 0.410 10 0 BCAERN O=C(C1CC1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000127547666 384916230 /nfs/dbraw/zinc/91/62/30/384916230.db2.gz DBMDFAKVLZMXRV-SNVBAGLBSA-N 0 0 234.303 0.927 10 0 BCAERN Cc1nsc(N[C@H]2CCC[C@H]2C(N)=O)n1 ZINC000301754445 384918648 /nfs/dbraw/zinc/91/86/48/384918648.db2.gz WUEILSCMDHIWSJ-RQJHMYQMSA-N 0 0 226.305 0.912 10 0 BCAERN O=C([O-])[C@H]1CSC(C2CC[NH2+]CC2)=N1 ZINC000259270364 384919960 /nfs/dbraw/zinc/91/99/60/384919960.db2.gz GXKIYAPEKMBDHJ-SSDOTTSWSA-N 0 0 214.290 0.585 10 0 BCAERN C[C@@H](CO)[C@H](C)Nc1nccc(N(C)C)n1 ZINC000301796254 384921391 /nfs/dbraw/zinc/92/13/91/384921391.db2.gz YRYJDQGLAQWBKF-IUCAKERBSA-N 0 0 224.308 0.971 10 0 BCAERN Cc1cc(C(=O)N2CCOC[C@@H]2C)n(C)n1 ZINC000119660392 384928057 /nfs/dbraw/zinc/92/80/57/384928057.db2.gz KFYVTLYTMWDVRE-VIFPVBQESA-N 0 0 223.276 0.589 10 0 BCAERN CC(C)(C)OC(=O)NC[C@](C)(O)CO ZINC000085250069 384932004 /nfs/dbraw/zinc/93/20/04/384932004.db2.gz AUEMRKAOFFIHFN-VIFPVBQESA-N 0 0 205.254 0.254 10 0 BCAERN O=c1[nH]cnc2ccc(N3CCOCC3)cc21 ZINC000085348072 384939366 /nfs/dbraw/zinc/93/93/66/384939366.db2.gz LNUACJNTNFFFCF-UHFFFAOYSA-N 0 0 231.255 0.760 10 0 BCAERN CCCNC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000336187888 384945603 /nfs/dbraw/zinc/94/56/03/384945603.db2.gz SGGVPMFVDAWTCS-SFYZADRCSA-N 0 0 213.281 0.363 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](C)CCO)CCOC1 ZINC000401596782 384964806 /nfs/dbraw/zinc/96/48/06/384964806.db2.gz WRYQGAQMMBTOAG-ONGXEEELSA-N 0 0 231.292 0.069 10 0 BCAERN CN(C)c1nccnc1NCC(C)(C)O ZINC000302211621 384971331 /nfs/dbraw/zinc/97/13/31/384971331.db2.gz ZNOCUXVPNBIGIC-UHFFFAOYSA-N 0 0 210.281 0.725 10 0 BCAERN CC[N@H+](CCO)CCNc1cccc(F)n1 ZINC000302229288 384971394 /nfs/dbraw/zinc/97/13/94/384971394.db2.gz WBBRPMGZCVXVJA-UHFFFAOYSA-N 0 0 227.283 0.947 10 0 BCAERN [NH3+]CCS(=O)(=O)CCc1ccccc1 ZINC000057939236 384973496 /nfs/dbraw/zinc/97/34/96/384973496.db2.gz YBQPIFYUTHKPFB-UHFFFAOYSA-N 0 0 213.302 0.603 10 0 BCAERN C[C@H](CO)CNc1nccnc1N(C)C ZINC000302180138 384979020 /nfs/dbraw/zinc/97/90/20/384979020.db2.gz DPYYDRLMMVIPMQ-QMMMGPOBSA-N 0 0 210.281 0.583 10 0 BCAERN CN(C)c1nccnc1N[C@@H]1CCOC1 ZINC000302184024 384979248 /nfs/dbraw/zinc/97/92/48/384979248.db2.gz GMFHCQHRWLDXSN-MRVPVSSYSA-N 0 0 208.265 0.743 10 0 BCAERN COC[C@@H](O)CNc1cc(C)c(C)nn1 ZINC000302262126 384986680 /nfs/dbraw/zinc/98/66/80/384986680.db2.gz DNFUBLXGENKMBL-VIFPVBQESA-N 0 0 211.265 0.513 10 0 BCAERN O=S(=O)(NC1CC1)N1CCCC[C@@H]1CCO ZINC000164437668 384988301 /nfs/dbraw/zinc/98/83/01/384988301.db2.gz KYSAORSMGALVKY-SNVBAGLBSA-N 0 0 248.348 0.220 10 0 BCAERN O=C1NCCC[C@H]1NCc1ccns1 ZINC000404424254 384992452 /nfs/dbraw/zinc/99/24/52/384992452.db2.gz WQLUPVARCADGJF-MRVPVSSYSA-N 0 0 211.290 0.511 10 0 BCAERN COC(=O)CN1CC[C@@H](Oc2cccnc2)C1 ZINC000152191323 384993898 /nfs/dbraw/zinc/99/38/98/384993898.db2.gz KHEVFVQEJDXXBW-LLVKDONJSA-N 0 0 236.271 0.708 10 0 BCAERN CCN(C)C(=O)CNc1cc(C)c(C)nn1 ZINC000302487841 384994187 /nfs/dbraw/zinc/99/41/87/384994187.db2.gz SGMZCLKLOYHZSJ-UHFFFAOYSA-N 0 0 222.292 0.984 10 0 BCAERN CS(=O)(=O)N1Cc2cccc(CO)c2C1 ZINC000143956228 384961947 /nfs/dbraw/zinc/96/19/47/384961947.db2.gz AMRDXLNIOLBBGU-UHFFFAOYSA-N 0 0 227.285 0.454 10 0 BCAERN OC[C@H]1CN(c2ccc(Cl)cn2)CCO1 ZINC000086831505 385051836 /nfs/dbraw/zinc/05/18/36/385051836.db2.gz WEJAJJSEZNAHJH-SECBINFHSA-N 0 0 228.679 0.933 10 0 BCAERN OC[C@H]1CN(c2cccc(F)n2)CCO1 ZINC000086831447 385052114 /nfs/dbraw/zinc/05/21/14/385052114.db2.gz MHZIHCMHHIHHJB-MRVPVSSYSA-N 0 0 212.224 0.418 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C[C@@H]2CCCO2)C1 ZINC000345484275 385060313 /nfs/dbraw/zinc/06/03/13/385060313.db2.gz HIXUUACPZSSRML-GARJFASQSA-N 0 0 243.303 0.164 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000096810745 385060792 /nfs/dbraw/zinc/06/07/92/385060792.db2.gz VPKZRLXMLBLKOB-SFYZADRCSA-N 0 0 228.317 0.086 10 0 BCAERN COc1cc(N)c(Cl)cc1S(N)(=O)=O ZINC000059963508 385062504 /nfs/dbraw/zinc/06/25/04/385062504.db2.gz SKMJUEWPNQRJST-UHFFFAOYSA-N 0 0 236.680 0.578 10 0 BCAERN Cc1c[nH]c(CN2CCN(C)CC2)c(C)c1=O ZINC000058823357 385024411 /nfs/dbraw/zinc/02/44/11/385024411.db2.gz AHVJJXZGMBNSNS-UHFFFAOYSA-N 0 0 235.331 0.739 10 0 BCAERN C[C@@H](CCCO)[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000058826902 385029249 /nfs/dbraw/zinc/02/92/49/385029249.db2.gz CZCBJUQOZKVRRB-UWVGGRQHSA-N 0 0 215.293 0.944 10 0 BCAERN CCCCn1nnnc1CSC[C@H](O)CO ZINC000086660360 385037639 /nfs/dbraw/zinc/03/76/39/385037639.db2.gz FDBJSKUZFCZMBC-MRVPVSSYSA-N 0 0 246.336 0.060 10 0 BCAERN FC(F)c1nc([C@@H]2C[NH2+]CCO2)no1 ZINC000156819364 385116556 /nfs/dbraw/zinc/11/65/56/385116556.db2.gz XNGRZKUKQDTJOW-BYPYZUCNSA-N 0 0 205.164 0.668 10 0 BCAERN FC(F)c1nc([C@H]2C[NH2+]CCO2)no1 ZINC000156819504 385116629 /nfs/dbraw/zinc/11/66/29/385116629.db2.gz XNGRZKUKQDTJOW-SCSAIBSYSA-N 0 0 205.164 0.668 10 0 BCAERN Cn1nnnc1[C@@H]1CCCN(C(=O)C2CC2)C1 ZINC000257175535 385121578 /nfs/dbraw/zinc/12/15/78/385121578.db2.gz BDGDAPCBBXCXNL-SECBINFHSA-N 0 0 235.291 0.326 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CN(C)CCO2)co1 ZINC000189157344 385131027 /nfs/dbraw/zinc/13/10/27/385131027.db2.gz XCFZIHVNBOWVIE-NSHDSACASA-N 0 0 238.287 0.648 10 0 BCAERN O=C(CN1CC[C@@H](O)C1)c1cccs1 ZINC000061710884 385136685 /nfs/dbraw/zinc/13/66/85/385136685.db2.gz CLYAJSLYMRYIGS-MRVPVSSYSA-N 0 0 211.286 0.997 10 0 BCAERN CN(CCO)c1ncnc(Cl)c1N ZINC000062362556 385136905 /nfs/dbraw/zinc/13/69/05/385136905.db2.gz OIOKIWKZFHROHN-UHFFFAOYSA-N 0 0 202.645 0.141 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@H](O)C2CC2)CCOC1 ZINC000401633890 385086532 /nfs/dbraw/zinc/08/65/32/385086532.db2.gz CUWYKXOHKSBLGG-JQWIXIFHSA-N 0 0 243.303 0.069 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H](O)C2CC2)CCOC1 ZINC000401633893 385086651 /nfs/dbraw/zinc/08/66/51/385086651.db2.gz CUWYKXOHKSBLGG-ZYHUDNBSSA-N 0 0 243.303 0.069 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)c[nH]1 ZINC000176433394 385086832 /nfs/dbraw/zinc/08/68/32/385086832.db2.gz FLUBOEPLCGUNJR-VDTYLAMSSA-N 0 0 207.233 0.252 10 0 BCAERN CCO[C@]1(C(=O)NC[C@H](O)C2CC2)CCOC1 ZINC000401633888 385086801 /nfs/dbraw/zinc/08/68/01/385086801.db2.gz CUWYKXOHKSBLGG-CMPLNLGQSA-N 0 0 243.303 0.069 10 0 BCAERN Cn1cc([C@@H]2CCCN2Cc2ncnn2C)cn1 ZINC000177118406 385184390 /nfs/dbraw/zinc/18/43/90/385184390.db2.gz VCJLGJYPLHMNCY-NSHDSACASA-N 0 0 246.318 0.886 10 0 BCAERN CCO[C@@]1(C(=O)N[C@H]2CCOC2)CCOC1 ZINC000401654960 385146801 /nfs/dbraw/zinc/14/68/01/385146801.db2.gz RJHGUISBPLKDKY-ONGXEEELSA-N 0 0 229.276 0.087 10 0 BCAERN Cc1nnc(CNc2ncc(C)c(N)n2)o1 ZINC000032582022 385173922 /nfs/dbraw/zinc/17/39/22/385173922.db2.gz DJAKERQVZMFROV-UHFFFAOYSA-N 0 0 220.236 0.671 10 0 BCAERN O=c1cc[nH]c(=O)n1OCc1ccccc1 ZINC000165948923 385209695 /nfs/dbraw/zinc/20/96/95/385209695.db2.gz QRJINZKIJSAZDG-UHFFFAOYSA-N 0 0 218.212 0.165 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncccn2)C1 ZINC000308840672 385213464 /nfs/dbraw/zinc/21/34/64/385213464.db2.gz NGGZGNHSFDHYKL-IUCAKERBSA-N 0 0 209.249 0.063 10 0 BCAERN O=C([C@H]1Cn2cccc2C(=O)N1)N1CCCCC1 ZINC000257177787 385250280 /nfs/dbraw/zinc/25/02/80/385250280.db2.gz FGRNXZGXOIGWGL-SNVBAGLBSA-N 0 0 247.298 0.613 10 0 BCAERN Cc1ocnc1C(=O)N[C@H]1CCCn2ncnc21 ZINC000177592171 385262776 /nfs/dbraw/zinc/26/27/76/385262776.db2.gz WKVQDCYKYCZEOF-QMMMGPOBSA-N 0 0 247.258 0.839 10 0 BCAERN CCO[C@]1(C(=O)N[C@H]2C[C@H]2C)CCOC1 ZINC000401701618 385270902 /nfs/dbraw/zinc/27/09/02/385270902.db2.gz ZYPAIDJVOFUKEW-WCABBAIRSA-N 0 0 213.277 0.707 10 0 BCAERN CCOCCNC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178455953 385283640 /nfs/dbraw/zinc/28/36/40/385283640.db2.gz QVFNSYLPSKYWGF-SECBINFHSA-N 0 0 245.323 0.093 10 0 BCAERN NC(=O)c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 ZINC000015498459 385296437 /nfs/dbraw/zinc/29/64/37/385296437.db2.gz OLRHZTJDJGPMFQ-VIFPVBQESA-N 0 0 247.254 0.003 10 0 BCAERN COc1cc(C)nc(NCC(F)(F)CN)n1 ZINC000164933872 385333187 /nfs/dbraw/zinc/33/31/87/385333187.db2.gz ZCLLLNKEZXKQJK-UHFFFAOYSA-N 0 0 232.234 0.800 10 0 BCAERN C[C@@H](NC(=O)c1cn(C)cn1)[C@@H]1CCCO1 ZINC000178190432 385343788 /nfs/dbraw/zinc/34/37/88/385343788.db2.gz QXRUUROKLATPQK-SCZZXKLOSA-N 0 0 223.276 0.717 10 0 BCAERN COC(C)(C)C(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000335360394 385349106 /nfs/dbraw/zinc/34/91/06/385349106.db2.gz WSHRVHTYMJZOEG-RKDXNWHRSA-N 0 0 215.293 0.641 10 0 BCAERN C[C@H]1CCO[C@H]1C(=O)NCC(C)(C)O ZINC000154878420 385362753 /nfs/dbraw/zinc/36/27/53/385362753.db2.gz YKTFATOPVJHGHJ-JGVFFNPUSA-N 0 0 201.266 0.299 10 0 BCAERN OCC1N=NC(=S)N1[C@H]1CCCOC1 ZINC000155659319 385405095 /nfs/dbraw/zinc/40/50/95/385405095.db2.gz SOBLHOKIMRAMQQ-LURJTMIESA-N 0 0 215.278 0.411 10 0 BCAERN C[C@@](O)(C[N@@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000170777353 385443970 /nfs/dbraw/zinc/44/39/70/385443970.db2.gz UZNRCISMJGOEHH-CQSZACIVSA-N 0 0 248.326 0.716 10 0 BCAERN O=[S@@]1CCN[C@@H](c2ccc(F)cn2)C1 ZINC000156482016 385454369 /nfs/dbraw/zinc/45/43/69/385454369.db2.gz IRCFRQNTIGGSPG-OTYXRUKQSA-N 0 0 214.265 0.614 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCCC[C@@H]2CO)c1 ZINC000179256239 385455373 /nfs/dbraw/zinc/45/53/73/385455373.db2.gz GZOFNMFGKVLZPK-ZJUUUORDSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Cn1c2ccccc2[nH]c1=O ZINC000171050819 385465018 /nfs/dbraw/zinc/46/50/18/385465018.db2.gz NDLOLSRBURXCPB-SCZZXKLOSA-N 0 0 245.282 0.854 10 0 BCAERN Cc1cnn(CCNC(=O)c2cn(C)cn2)c1 ZINC000179486389 385470223 /nfs/dbraw/zinc/47/02/23/385470223.db2.gz CLUNOFGYHAZIIV-UHFFFAOYSA-N 0 0 233.275 0.355 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1ccccn1 ZINC000171361589 385478466 /nfs/dbraw/zinc/47/84/66/385478466.db2.gz ZTWIDQYZZIYBSE-YUMQZZPRSA-N 0 0 220.228 0.829 10 0 BCAERN Cc1nnsc1C[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000257671423 385484378 /nfs/dbraw/zinc/48/43/78/385484378.db2.gz MIDSQLRVBXCEAJ-ZETCQYMHSA-N 0 0 227.289 0.753 10 0 BCAERN CC(=O)CN1CCCNC(=O)[C@@H]1CC(C)C ZINC000257794190 385496337 /nfs/dbraw/zinc/49/63/37/385496337.db2.gz RTCRBTGOPNANSC-NSHDSACASA-N 0 0 226.320 0.812 10 0 BCAERN COC[C@@H](C)C(=O)NCCC[S@](C)=O ZINC000110855825 385497206 /nfs/dbraw/zinc/49/72/06/385497206.db2.gz XTABGEIWWRMRLZ-XLKFXECMSA-N 0 0 221.322 0.154 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCSC2)C1 ZINC000309281000 385511393 /nfs/dbraw/zinc/51/13/93/385511393.db2.gz NFKGUCDIFMHVLL-LPEHRKFASA-N 0 0 245.344 0.348 10 0 BCAERN Cc1cnc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)cn1 ZINC000282181631 385515471 /nfs/dbraw/zinc/51/54/71/385515471.db2.gz RKRJNBRXLIEPKR-RKDXNWHRSA-N 0 0 248.286 0.182 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C(N)=O ZINC000309298657 385516271 /nfs/dbraw/zinc/51/62/71/385516271.db2.gz LLQWQQFDGHQFJH-CIUDSAMLSA-N 0 0 228.292 0.324 10 0 BCAERN C/C=C/C=C/C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000282183363 385517205 /nfs/dbraw/zinc/51/72/05/385517205.db2.gz RMSQQHCQPPQGKG-CHYWWQAASA-N 0 0 222.288 0.902 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCc2ncnn2C1 ZINC000172002105 385541795 /nfs/dbraw/zinc/54/17/95/385541795.db2.gz PCWBKKXYKVDYKY-QMMMGPOBSA-N 0 0 246.274 0.054 10 0 BCAERN CC(C)(C(=O)[O-])[C@@H]([NH3+])[C@H]1CCCOC1 ZINC000258174103 385547005 /nfs/dbraw/zinc/54/70/05/385547005.db2.gz UMYUVUNHQZBKQR-YUMQZZPRSA-N 0 0 201.266 0.851 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)cn1 ZINC000282201684 385519590 /nfs/dbraw/zinc/51/95/90/385519590.db2.gz SQJPZDQUIKQARB-GXSJLCMTSA-N 0 0 247.298 0.787 10 0 BCAERN Cc1cnn(CCNC(=O)[C@@H](C)n2cncn2)c1 ZINC000172127133 385552234 /nfs/dbraw/zinc/55/22/34/385552234.db2.gz FPZLYTQDOPAXGM-SNVBAGLBSA-N 0 0 248.290 0.160 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cncs1 ZINC000282274378 385553559 /nfs/dbraw/zinc/55/35/59/385553559.db2.gz XNJCQIKXJISNQM-BQBZGAKWSA-N 0 0 239.300 0.540 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2ncnn2C)c1 ZINC000181266968 385569189 /nfs/dbraw/zinc/56/91/89/385569189.db2.gz MEJVWVQACRMUFU-UHFFFAOYSA-N 0 0 249.278 0.142 10 0 BCAERN Cc1cnc([C@H](C)NS(=O)(=O)N(C)C)o1 ZINC000336679808 385625949 /nfs/dbraw/zinc/62/59/49/385625949.db2.gz IRQXVQBOKSCRLA-ZETCQYMHSA-N 0 0 233.293 0.440 10 0 BCAERN CC(=O)NCCNc1nsnc1Cl ZINC000037372432 385638909 /nfs/dbraw/zinc/63/89/09/385638909.db2.gz BTJMMDUKGJTDFO-UHFFFAOYSA-N 0 0 220.685 0.740 10 0 BCAERN CN(C)S(=O)(=O)N1C[C@H]2CCC[C@@H]21 ZINC000307048946 385651583 /nfs/dbraw/zinc/65/15/83/385651583.db2.gz CIAOSZFLFSSYCH-SFYZADRCSA-N 0 0 204.295 0.277 10 0 BCAERN C[C@@H]1C[N@@H+](C2CSC2)C[C@H]1C(=O)[O-] ZINC000306941776 385655807 /nfs/dbraw/zinc/65/58/07/385655807.db2.gz RFWUIFMKCJAPIO-HTRCEHHLSA-N 0 0 201.291 0.754 10 0 BCAERN Nc1nc(Cl)cc(N2C[C@H](F)C[C@@H]2CO)n1 ZINC000309536842 385676214 /nfs/dbraw/zinc/67/62/14/385676214.db2.gz FQPZTZPAKFSPPO-PHDIDXHHSA-N 0 0 246.673 0.621 10 0 BCAERN CCCn1nnc2c1nc([C@H](C)O)[nH]c2=O ZINC000253560789 385681101 /nfs/dbraw/zinc/68/11/01/385681101.db2.gz BGIKWIHMCVSHMY-YFKPBYRVSA-N 0 0 223.236 0.390 10 0 BCAERN CCO[C@H]1CCC[C@@H](NC(C)=O)[C@@H]1O ZINC000211772500 385693761 /nfs/dbraw/zinc/69/37/61/385693761.db2.gz FMEDLLUIWSQVGW-UTLUCORTSA-N 0 0 201.266 0.441 10 0 BCAERN COC(=O)[C@H]1Cc2cccc(N)c2CN1 ZINC000211855722 385698493 /nfs/dbraw/zinc/69/84/93/385698493.db2.gz UUHYNDQHSMJRFY-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN CCN(C[C@]1(C)O[C@@H](C)CC1=O)C(C)=O ZINC000211852726 385698829 /nfs/dbraw/zinc/69/88/29/385698829.db2.gz KKHIQUZPUUVUHI-KWQFWETISA-N 0 0 213.277 0.991 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cc(C)ccn2)C1 ZINC000343322680 385704210 /nfs/dbraw/zinc/70/42/10/385704210.db2.gz RPQNYSOHIOGCIV-QWRGUYRKSA-N 0 0 222.288 0.976 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2ncccc2F)C1 ZINC000343356502 385705856 /nfs/dbraw/zinc/70/58/56/385705856.db2.gz BQCUAPYVNSCTCX-IUCAKERBSA-N 0 0 226.251 0.807 10 0 BCAERN COCCC(=O)N1CCC2(CC[C@@H]2O)CC1 ZINC000257194681 385709051 /nfs/dbraw/zinc/70/90/51/385709051.db2.gz UMYJWBCYTLNZBL-JTQLQIEISA-N 0 0 227.304 0.786 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000307677418 385764182 /nfs/dbraw/zinc/76/41/82/385764182.db2.gz IYUCEUWPEAUMJV-LLVKDONJSA-N 0 0 244.291 0.234 10 0 BCAERN O=C(C1CC2(CCC2)C1)N1CCO[C@@H](CO)C1 ZINC000335564687 385798632 /nfs/dbraw/zinc/79/86/32/385798632.db2.gz FFXQHQLOELAUJK-LLVKDONJSA-N 0 0 239.315 0.786 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2cn[nH]c2)C1 ZINC000112284598 385837275 /nfs/dbraw/zinc/83/72/75/385837275.db2.gz CJGLHUWMYKGWNB-MRVPVSSYSA-N 0 0 237.259 0.435 10 0 BCAERN CC[C@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000112447447 385845072 /nfs/dbraw/zinc/84/50/72/385845072.db2.gz QSAXHJDPYODXCU-IUCAKERBSA-N 0 0 210.277 0.524 10 0 BCAERN C[C@@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCS1(=O)=O ZINC000307312418 385849632 /nfs/dbraw/zinc/84/96/32/385849632.db2.gz RWNXTASINOUZGQ-UHNVWZDZSA-N 0 0 245.222 0.241 10 0 BCAERN CO[C@@](C)(CNC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000336708307 385794256 /nfs/dbraw/zinc/79/42/56/385794256.db2.gz MEUNMKNWQGPINA-PELKAZGASA-N 0 0 240.303 0.054 10 0 BCAERN C[C@@H](NC(=O)N1CCOCC1)[C@H]1CCCO1 ZINC000071876753 385883600 /nfs/dbraw/zinc/88/36/00/385883600.db2.gz BTHPWXIQKXZOPW-NXEZZACHSA-N 0 0 228.292 0.596 10 0 BCAERN C[C@@H](O)[C@@H]1CCCCN1C(=O)N1CCOCC1 ZINC000305881737 385885407 /nfs/dbraw/zinc/88/54/07/385885407.db2.gz VKBIUMHXRDDTQE-MNOVXSKESA-N 0 0 242.319 0.674 10 0 BCAERN CC[C@H](NC(=O)c1ccc(O)cc1O)C(N)=O ZINC000291719724 385902422 /nfs/dbraw/zinc/90/24/22/385902422.db2.gz QBAAEPOREBCEQI-QMMMGPOBSA-N 0 0 238.243 0.092 10 0 BCAERN O=C([O-])[C@@]1(F)C[NH2+]C[C@@H]1C(F)(F)F ZINC000575535037 385902964 /nfs/dbraw/zinc/90/29/64/385902964.db2.gz OFKCRSRWHGJUCV-WVZVXSGGSA-N 0 0 201.119 0.561 10 0 BCAERN OC[C@@]1(Nc2nncs2)CCOC1 ZINC000307049802 385864380 /nfs/dbraw/zinc/86/43/80/385864380.db2.gz QOUGFAPBHYJJDZ-ZETCQYMHSA-N 0 0 201.251 0.101 10 0 BCAERN CO[C@H](C)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000189124990 385938232 /nfs/dbraw/zinc/93/82/32/385938232.db2.gz AUBBPUQFVOAHAK-HLTSFMKQSA-N 0 0 201.266 0.705 10 0 BCAERN CCOC(=O)[C@@H]1CCCCN(C(N)=O)C1 ZINC000261009196 386001549 /nfs/dbraw/zinc/00/15/49/386001549.db2.gz VTDWGPBYEFKARE-MRVPVSSYSA-N 0 0 214.265 0.730 10 0 BCAERN O=C([O-])C1([NH+]2CCNCC2)CCCCC1 ZINC000037963394 386105849 /nfs/dbraw/zinc/10/58/49/386105849.db2.gz ALNXTOAZJAOJTG-UHFFFAOYSA-N 0 0 212.293 0.679 10 0 BCAERN Cc1ccc([C@@H](C)N[C@H](C)C(=O)NC(N)=O)o1 ZINC000037977816 386112532 /nfs/dbraw/zinc/11/25/32/386112532.db2.gz URDNDGHKZUEILE-HTQZYQBOSA-N 0 0 239.275 0.822 10 0 BCAERN CNS(=O)(=O)c1ccc(SC)c(N)c1 ZINC000038063473 386118732 /nfs/dbraw/zinc/11/87/32/386118732.db2.gz BJJFJTDSMDVFIJ-UHFFFAOYSA-N 0 0 232.330 0.899 10 0 BCAERN C1=C[C@@H](C2OCCO2)[C@H](C2OCCO2)S1 ZINC000222898565 386068840 /nfs/dbraw/zinc/06/88/40/386068840.db2.gz LGCASADUXFIQLF-HTQZYQBOSA-N 0 0 230.285 0.978 10 0 BCAERN Cc1cn(S(=O)(=O)C2CC2)nc1N ZINC000307178195 386084960 /nfs/dbraw/zinc/08/49/60/386084960.db2.gz YKCQCERKMLLOTK-UHFFFAOYSA-N 0 0 201.251 0.114 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CC[C@H]2C[C@H]2C1)C(N)=O ZINC000403321183 386097416 /nfs/dbraw/zinc/09/74/16/386097416.db2.gz ABQKYVWHLFFCNA-JXUBOQSCSA-N 0 0 224.304 0.803 10 0 BCAERN Cc1nnc(N[C@H]2CCN(C)C2=O)s1 ZINC000077226616 386163275 /nfs/dbraw/zinc/16/32/75/386163275.db2.gz DCCHIGGOSDPYKK-LURJTMIESA-N 0 0 212.278 0.489 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1c[nH]cn1 ZINC000616648425 386167006 /nfs/dbraw/zinc/16/70/06/386167006.db2.gz NFIFOONNPXNUIM-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN O=C(c1ccncc1F)N1C[C@@H](F)C[C@H]1CO ZINC000334466820 386129837 /nfs/dbraw/zinc/12/98/37/386129837.db2.gz DPKHGLKQZDQOSU-YUMQZZPRSA-N 0 0 242.225 0.766 10 0 BCAERN Cc1ncoc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393460413 386139964 /nfs/dbraw/zinc/13/99/64/386139964.db2.gz WRJGEDGXPZSBFK-SVRRBLITSA-N 0 0 237.259 0.380 10 0 BCAERN CSCCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000188216336 386294149 /nfs/dbraw/zinc/29/41/49/386294149.db2.gz KWFJJJYNQFHMQP-VIFPVBQESA-N 0 0 244.360 0.772 10 0 BCAERN O=C1CCN(Cc2ccncn2)C(=O)C1 ZINC000236406485 386264901 /nfs/dbraw/zinc/26/49/01/386264901.db2.gz ACNTVLDJDCYBJS-UHFFFAOYSA-N 0 0 205.217 0.168 10 0 BCAERN CC(C)n1nnnc1CN(CCO)CC1CC1 ZINC000336717290 386436672 /nfs/dbraw/zinc/43/66/72/386436672.db2.gz WFKRIQQZORLXED-UHFFFAOYSA-N 0 0 239.323 0.458 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399194132 386450885 /nfs/dbraw/zinc/45/08/85/386450885.db2.gz ALIMEZDGAIQZHF-MMWGEVLESA-N 0 0 227.304 0.783 10 0 BCAERN COC[C@@H]1CCCN1Cc1noc(CN)n1 ZINC000647891605 386393221 /nfs/dbraw/zinc/39/32/21/386393221.db2.gz WKTKJPQPBTVZCX-QMMMGPOBSA-N 0 0 226.280 0.139 10 0 BCAERN COC[C@H]1CCCN1Cc1noc(CN)n1 ZINC000647891604 386393341 /nfs/dbraw/zinc/39/33/41/386393341.db2.gz WKTKJPQPBTVZCX-MRVPVSSYSA-N 0 0 226.280 0.139 10 0 BCAERN CC(C)n1nnnc1CN(C)CCCCCO ZINC000336700838 386402202 /nfs/dbraw/zinc/40/22/02/386402202.db2.gz DDCPFOFHTSRJGS-UHFFFAOYSA-N 0 0 241.339 0.848 10 0 BCAERN Cc1nnc(CN[C@@H]2CCC(=O)N[C@@H]2C)s1 ZINC000336777260 386416768 /nfs/dbraw/zinc/41/67/68/386416768.db2.gz HVPAZHFHPNWSKR-HTRCEHHLSA-N 0 0 240.332 0.603 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)[C@H]1CCCO1 ZINC000399156766 386426315 /nfs/dbraw/zinc/42/63/15/386426315.db2.gz AGFPAMYMUIRHIY-LPEHRKFASA-N 0 0 213.277 0.537 10 0 BCAERN CC(C)OCC(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399278985 386476304 /nfs/dbraw/zinc/47/63/04/386476304.db2.gz ZDZUWAVLFUPVDQ-VHSXEESVSA-N 0 0 215.293 0.783 10 0 BCAERN COC[C@@H](O)CN(C)c1cc(Cl)nc(N)n1 ZINC000060378739 386492423 /nfs/dbraw/zinc/49/24/23/386492423.db2.gz YRPWLPOCELEGRQ-LURJTMIESA-N 0 0 246.698 0.156 10 0 BCAERN CS(=O)(=O)c1cccc2c(N)noc21 ZINC000299888898 386495466 /nfs/dbraw/zinc/49/54/66/386495466.db2.gz AFWCUYLWUNTLBT-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN CN(Cc1nc[nH]n1)C[C@H]1CCC[C@H](O)C1 ZINC000647972019 386515277 /nfs/dbraw/zinc/51/52/77/386515277.db2.gz GJNYFFFGJGVOHP-UWVGGRQHSA-N 0 0 224.308 0.788 10 0 BCAERN Cn1cc(C(=O)NC[C@H]2CCCC[C@@H]2O)nn1 ZINC000289846015 386580277 /nfs/dbraw/zinc/58/02/77/386580277.db2.gz UULUGFBPCDFUMO-SCZZXKLOSA-N 0 0 238.291 0.096 10 0 BCAERN CC[C@H](NC(=O)C[C@H]1C=CCC1)C(N)=O ZINC000291810905 386585063 /nfs/dbraw/zinc/58/50/63/386585063.db2.gz XXWJRHFRWCNXBS-IUCAKERBSA-N 0 0 210.277 0.723 10 0 BCAERN CS(=O)(=O)N1CC[C@H](Oc2ccccn2)C1 ZINC000238855355 386536943 /nfs/dbraw/zinc/53/69/43/386536943.db2.gz JWMZOYQYLAZXAN-VIFPVBQESA-N 0 0 242.300 0.494 10 0 BCAERN Cc1nc(CS(C)(=O)=O)sc1C[NH3+] ZINC000052789465 386596856 /nfs/dbraw/zinc/59/68/56/386596856.db2.gz ISJPIDXTEQFJPM-UHFFFAOYSA-N 0 0 220.319 0.455 10 0 BCAERN COC(=O)Cc1ccc(OC)c(N)c1O ZINC000575640685 386570435 /nfs/dbraw/zinc/57/04/35/386570435.db2.gz VLJRBJYNNMHNQU-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN NS(=O)(=O)Oc1cccc(F)c1F ZINC000307417584 386648194 /nfs/dbraw/zinc/64/81/94/386648194.db2.gz WEWDCKXWPTVWEA-UHFFFAOYSA-N 0 0 209.173 0.547 10 0 BCAERN O=C(NCC1CC=CC1)[C@@H]1COCCN1 ZINC000638490589 386616308 /nfs/dbraw/zinc/61/63/08/386616308.db2.gz AVWJZQQYWZWUDF-JTQLQIEISA-N 0 0 210.277 0.057 10 0 BCAERN COc1nc(C(=O)[C@@]2(N)CCOC2)cs1 ZINC000307469981 386676084 /nfs/dbraw/zinc/67/60/84/386676084.db2.gz PBYVCNCAEVEEAK-SECBINFHSA-N 0 0 228.273 0.452 10 0 BCAERN C[C@H](C(=O)c1ccccc1)N1CC(O)C1 ZINC000306683300 386676746 /nfs/dbraw/zinc/67/67/46/386676746.db2.gz VIZIWJUWRNVKPL-SECBINFHSA-N 0 0 205.257 0.934 10 0 BCAERN C[C@H](Nc1ccc2nnnn2n1)C1CC1 ZINC000030773326 386697158 /nfs/dbraw/zinc/69/71/58/386697158.db2.gz NVWSVQNTHHHFAZ-LURJTMIESA-N 0 0 204.237 0.730 10 0 BCAERN Cc1cnn([C@H]2CCCN([C@H](C)C(N)=O)C2)c1 ZINC000247240423 386703606 /nfs/dbraw/zinc/70/36/06/386703606.db2.gz SHNYOERQCSLGHX-MNOVXSKESA-N 0 0 236.319 0.702 10 0 BCAERN NC(N)c1cc(Br)ccn1 ZINC000575448714 386731310 /nfs/dbraw/zinc/73/13/10/386731310.db2.gz MRUTWKOXPNNTBM-UHFFFAOYSA-N 0 0 202.055 0.760 10 0 BCAERN C[C@H](O)CNC(=O)c1sccc1N ZINC000040303429 386715579 /nfs/dbraw/zinc/71/55/79/386715579.db2.gz MWXAYZSPHTVCJA-YFKPBYRVSA-N 0 0 200.263 0.441 10 0 BCAERN O=C(c1cccnc1)N1CC[C@H](n2ccnn2)C1 ZINC000585321121 386755457 /nfs/dbraw/zinc/75/54/57/386755457.db2.gz HKVQWOPQRSSCRP-NSHDSACASA-N 0 0 243.270 0.760 10 0 BCAERN O=C(c1cccnc1)N1CC[C@@H](n2ccnn2)C1 ZINC000585321120 386755957 /nfs/dbraw/zinc/75/59/57/386755957.db2.gz HKVQWOPQRSSCRP-LLVKDONJSA-N 0 0 243.270 0.760 10 0 BCAERN CSCC[C@H](O)C(=O)N[C@H]1C[C@H]1C ZINC000336664171 386756413 /nfs/dbraw/zinc/75/64/13/386756413.db2.gz WWXAXZKLMMNTAU-CSMHCCOUSA-N 0 0 203.307 0.625 10 0 BCAERN NC1(c2cncs2)COCCOC1 ZINC000575449445 386792023 /nfs/dbraw/zinc/79/20/23/386792023.db2.gz KKJBUPRAMVKXIZ-UHFFFAOYSA-N 0 0 200.263 0.344 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCC[C@H]2O)[nH]n1 ZINC000269359410 386782901 /nfs/dbraw/zinc/78/29/01/386782901.db2.gz KFMGVFDNNDOBMJ-WCBMZHEXSA-N 0 0 223.276 0.751 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1ncc(S(N)(=O)=O)s1 ZINC000301177459 386823410 /nfs/dbraw/zinc/82/34/10/386823410.db2.gz XFQVSIRTUXQNHG-UHNVWZDZSA-N 0 0 233.318 0.611 10 0 BCAERN CO[C@H](C)c1nc(=NC[C@H](C)C[NH3+])s[n-]1 ZINC000336671881 386814647 /nfs/dbraw/zinc/81/46/47/386814647.db2.gz GHXCYPFYAXRRLJ-RNFRBKRXSA-N 0 0 230.337 0.674 10 0 BCAERN CC[C@H]1CN(Cc2nnc(C)n2CC)C[C@@H]1O ZINC000341034457 386826777 /nfs/dbraw/zinc/82/67/77/386826777.db2.gz MDCVLRYWFCRRIG-QWRGUYRKSA-N 0 0 238.335 0.809 10 0 BCAERN CCCn1ncnc1CN1C[C@H](C)C[C@H](O)C1 ZINC000401940080 386892284 /nfs/dbraw/zinc/89/22/84/386892284.db2.gz GVMKWPOTCJWSAI-MNOVXSKESA-N 0 0 238.335 0.891 10 0 BCAERN CNC(=O)CN[C@H](C)c1cncc(F)c1 ZINC000166398034 386892853 /nfs/dbraw/zinc/89/28/53/386892853.db2.gz HEOFCILWCYUIRV-SSDOTTSWSA-N 0 0 211.240 0.617 10 0 BCAERN CO[C@H]1CCC[C@H](Nc2ccc3nnnn3n2)C1 ZINC000301790746 386880426 /nfs/dbraw/zinc/88/04/26/386880426.db2.gz RDDBEGXPZUVGNI-IUCAKERBSA-N 0 0 248.290 0.889 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@H]1C1CC1)C(N)=O ZINC000358029907 386881071 /nfs/dbraw/zinc/88/10/71/386881071.db2.gz XLENPUFHFJXQGN-YIZRAAEISA-N 0 0 210.277 0.413 10 0 BCAERN CN(C)c1nccnc1NCCCn1ccnn1 ZINC000302176845 386911192 /nfs/dbraw/zinc/91/11/92/386911192.db2.gz CMWNGLSZCWVDAZ-UHFFFAOYSA-N 0 0 247.306 0.636 10 0 BCAERN CCN(C)S(=O)(=O)CC1(C)COC1 ZINC000308439016 386935874 /nfs/dbraw/zinc/93/58/74/386935874.db2.gz YBOOTDUJZHVHOP-UHFFFAOYSA-N 0 0 207.295 0.304 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCOCC(F)F)O1 ZINC000191470933 386954625 /nfs/dbraw/zinc/95/46/25/386954625.db2.gz FYIAJFLNWLBPGW-HTQZYQBOSA-N 0 0 237.246 0.952 10 0 BCAERN COC(=O)CC(=O)CNC(=O)OC(C)(C)C ZINC000085345092 386963561 /nfs/dbraw/zinc/96/35/61/386963561.db2.gz WOBLFZAAUVEUJC-UHFFFAOYSA-N 0 0 231.248 0.643 10 0 BCAERN Cn1cc(CNN)nc1Br ZINC000575575160 386992877 /nfs/dbraw/zinc/99/28/77/386992877.db2.gz DZFHYCSMBLTOLS-UHFFFAOYSA-N 0 0 205.059 0.146 10 0 BCAERN O=C([C@@H]1CCCO1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398688062 386948297 /nfs/dbraw/zinc/94/82/97/386948297.db2.gz BJKVPBXUUDUANP-USZNOCQGSA-N 0 0 239.315 0.785 10 0 BCAERN Cn1cc(-c2nncn2C)nc1Br ZINC000575461326 387030903 /nfs/dbraw/zinc/03/09/03/387030903.db2.gz VWUGIUGDZXXGRQ-UHFFFAOYSA-N 0 0 242.080 0.978 10 0 BCAERN CC[C@H]1N[C@H](C)C(=O)N1C1CSC1 ZINC000575462261 387033322 /nfs/dbraw/zinc/03/33/22/387033322.db2.gz KCMWSJDBCCBQKD-SVRRBLITSA-N 0 0 200.307 0.658 10 0 BCAERN O[C@H](c1ccsn1)[C@@H]1COCCN1 ZINC000575462347 387033851 /nfs/dbraw/zinc/03/38/51/387033851.db2.gz FBJCUKIRKFQJPS-JGVFFNPUSA-N 0 0 200.263 0.165 10 0 BCAERN CC(=O)NC1=C[C@H]2C=CC=C[C@@H]2OC1=O ZINC000575423066 387037394 /nfs/dbraw/zinc/03/73/94/387037394.db2.gz QAZKJXYHEIHXNI-SCZZXKLOSA-N 0 0 205.213 0.674 10 0 BCAERN Cn1nccc1-n1ncc(Br)c1N ZINC000575464367 387045079 /nfs/dbraw/zinc/04/50/79/387045079.db2.gz XDKKGZSPQNGPRX-UHFFFAOYSA-N 0 0 242.080 0.951 10 0 BCAERN CCn1nnc2c1C[C@H](C(F)(F)F)NC2 ZINC000575434030 387057823 /nfs/dbraw/zinc/05/78/23/387057823.db2.gz FIMCJYBVAZOOAY-SSDOTTSWSA-N 0 0 220.198 0.875 10 0 BCAERN [NH3+][C@H](Cc1ccc(C=O)c(F)c1)C(=O)[O-] ZINC000575408799 387010526 /nfs/dbraw/zinc/01/05/26/387010526.db2.gz VOLUWZIBXBLNAV-SECBINFHSA-N 0 0 211.192 0.593 10 0 BCAERN CCOCCN1CCN(C(=O)C2CC2)C[C@@H]1C ZINC000117275544 387016101 /nfs/dbraw/zinc/01/61/01/387016101.db2.gz FBPHTQUZUUDZOV-NSHDSACASA-N 0 0 240.347 0.966 10 0 BCAERN [NH3+]C1(C[N-]C(=O)C(F)(F)F)CCCC1 ZINC000575458808 387025924 /nfs/dbraw/zinc/02/59/24/387025924.db2.gz WDCLHHZXULLCGM-UHFFFAOYSA-N 0 0 210.199 0.936 10 0 BCAERN O=c1[nH]ccn1C[C@]1(O)CCSC1 ZINC000575456601 387029620 /nfs/dbraw/zinc/02/96/20/387029620.db2.gz ZTLSEOIBQHDBHS-MRVPVSSYSA-N 0 0 200.263 0.457 10 0 BCAERN O[C@H](c1cncs1)[C@H]1COCCN1 ZINC000575467004 387077506 /nfs/dbraw/zinc/07/75/06/387077506.db2.gz KFLDWMVKRRADGO-SVRRBLITSA-N 0 0 200.263 0.165 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1C[C@@H](C)CC[NH2+]1)C(=O)[O-] ZINC000228163222 387079115 /nfs/dbraw/zinc/07/91/15/387079115.db2.gz XRVOMWNZSKIPMB-GUBZILKMSA-N 0 0 242.319 0.744 10 0 BCAERN CC1CCN([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)CC1 ZINC000536960446 387130696 /nfs/dbraw/zinc/13/06/96/387130696.db2.gz VPAQORSUNWEZMY-GHMZBOCLSA-N 0 0 226.320 0.781 10 0 BCAERN O=C1NNC(=C2CCCS2(=O)=O)O1 ZINC000575469021 387085192 /nfs/dbraw/zinc/08/51/92/387085192.db2.gz PEWQLRGKGGJGFS-BYPYZUCNSA-N 0 0 204.207 0.025 10 0 BCAERN Cn1nnnc1-c1ccc(Br)nn1 ZINC000575470856 387104771 /nfs/dbraw/zinc/10/47/71/387104771.db2.gz WELYUAKQLZWXHZ-UHFFFAOYSA-N 0 0 241.052 0.430 10 0 BCAERN COC[C@@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000112942108 387112583 /nfs/dbraw/zinc/11/25/83/387112583.db2.gz LMYQQFUYGFZLLF-NXEZZACHSA-N 0 0 240.303 0.008 10 0 BCAERN Cc1c(CNC(=O)[C@H]2CC[C@H](C)O2)cnn1C ZINC000119303382 387119831 /nfs/dbraw/zinc/11/98/31/387119831.db2.gz RRYWYCLIMKUISN-GZMMTYOYSA-N 0 0 237.303 0.912 10 0 BCAERN O=C(NC(CO)CO)[C@H]1C[C@H]1C1CCCCC1 ZINC000119617578 387142442 /nfs/dbraw/zinc/14/24/42/387142442.db2.gz YNKSAUXVARMSMO-RYUDHWBXSA-N 0 0 241.331 0.672 10 0 BCAERN COCCNCc1cn(C[C@H]2CCOC2)nn1 ZINC000090299198 387154200 /nfs/dbraw/zinc/15/42/00/387154200.db2.gz YMVVACPRASJREH-SNVBAGLBSA-N 0 0 240.307 0.051 10 0 BCAERN C/C=C/C=C\C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393310963 387154855 /nfs/dbraw/zinc/15/48/55/387154855.db2.gz RMSQQHCQPPQGKG-ACTCBVFRSA-N 0 0 222.288 0.902 10 0 BCAERN CCOC(=O)c1nnc([C@H]2CCC[NH2+]2)[n-]1 ZINC000085443362 387155339 /nfs/dbraw/zinc/15/53/39/387155339.db2.gz NONKSYXBBZHGBX-ZCFIWIBFSA-N 0 0 210.237 0.406 10 0 BCAERN CCN(CC)[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000107190030 387155423 /nfs/dbraw/zinc/15/54/23/387155423.db2.gz KJXLYHDXKHEUBR-IUCAKERBSA-N 0 0 200.282 0.391 10 0 BCAERN CCOC(=O)[C@]1(COC)CCCCN1 ZINC000260433505 387159249 /nfs/dbraw/zinc/15/92/49/387159249.db2.gz OLDSJSGJDOHHTJ-SNVBAGLBSA-N 0 0 201.266 0.708 10 0 BCAERN O=S(=O)([C@@H]1CCOC1)N1[C@@H]2CCC[C@@H]21 ZINC000536950720 387162547 /nfs/dbraw/zinc/16/25/47/387162547.db2.gz KLMDUKAIKSATPK-HNJRMYHASA-N 0 0 217.290 0.342 10 0 BCAERN C[C@@H]1CCCN([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)C1 ZINC000536957654 387171674 /nfs/dbraw/zinc/17/16/74/387171674.db2.gz DVTAKFIOBPYDMN-OUAUKWLOSA-N 0 0 226.320 0.781 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCO1 ZINC000120731987 387193807 /nfs/dbraw/zinc/19/38/07/387193807.db2.gz HCZBUURWVUSHKF-UTLUCORTSA-N 0 0 242.319 0.585 10 0 BCAERN CN([C@@H]1CCCC12CC2)S(N)(=O)=O ZINC000575589397 387187101 /nfs/dbraw/zinc/18/71/01/387187101.db2.gz FBQOUWHNSNERHH-SSDOTTSWSA-N 0 0 204.295 0.454 10 0 BCAERN C[C@@H]1CC(CNc2nnnn2C)C[C@@H](C)O1 ZINC000309752014 387133406 /nfs/dbraw/zinc/13/34/06/387133406.db2.gz GYWXZYMOLIPYEM-HTQZYQBOSA-N 0 0 225.296 0.826 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NC(CO)CO)CC(C)(C)C1 ZINC000119499847 387137895 /nfs/dbraw/zinc/13/78/95/387137895.db2.gz MJAAPMNDGPDZHV-ZJUUUORDSA-N 0 0 243.347 0.918 10 0 BCAERN Cc1ncc([C@@H]2NC(=S)NC2=O)s1 ZINC000306487131 387211336 /nfs/dbraw/zinc/21/13/36/387211336.db2.gz SZFWAZVLNFILQW-YFKPBYRVSA-N 0 0 213.287 0.908 10 0 BCAERN C[C@@H]1COC[C@]12N[C@@H](C(=O)[O-])CS2 ZINC000575484674 387252945 /nfs/dbraw/zinc/25/29/45/387252945.db2.gz VQBXHUSPIOGWCC-ATRFCDNQSA-N 0 0 203.263 0.139 10 0 BCAERN Cc1c(Cl)ncnc1N[C@@H]1COC[C@@H]1O ZINC000306499361 387219810 /nfs/dbraw/zinc/21/98/10/387219810.db2.gz JFTBZNYMHDXGCZ-RQJHMYQMSA-N 0 0 229.667 0.610 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1COC[C@H]1O ZINC000323050863 387223042 /nfs/dbraw/zinc/22/30/42/387223042.db2.gz IJSBWOWGWYOTKE-UTINFBMNSA-N 0 0 213.277 0.299 10 0 BCAERN Cc1ccoc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000292067779 387246330 /nfs/dbraw/zinc/24/63/30/387246330.db2.gz ICQOQYRXVGURTB-MRVPVSSYSA-N 0 0 222.244 0.340 10 0 BCAERN CC[C@@](C)(CCO)Nc1ccc2nnnn2n1 ZINC000230216700 387250180 /nfs/dbraw/zinc/25/01/80/387250180.db2.gz MHRPBXREUSBPLF-JTQLQIEISA-N 0 0 236.279 0.482 10 0 BCAERN CC(C)(O)C(=O)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000230102413 387252004 /nfs/dbraw/zinc/25/20/04/387252004.db2.gz FHWKKUYRSHRLGE-VHSXEESVSA-N 0 0 227.304 0.927 10 0 BCAERN O=C(c1cc[nH]n1)N1CC(n2cccn2)C1 ZINC000360280861 387256236 /nfs/dbraw/zinc/25/62/36/387256236.db2.gz XPRJUFMINCXGFN-UHFFFAOYSA-N 0 0 217.232 0.303 10 0 BCAERN O=C1CCN(CC2SCCS2)C1=O ZINC000575487148 387257220 /nfs/dbraw/zinc/25/72/20/387257220.db2.gz METYGJFNECSBHR-UHFFFAOYSA-N 0 0 217.315 0.594 10 0 BCAERN CC/C=C(\C)C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000285308563 387258729 /nfs/dbraw/zinc/25/87/29/387258729.db2.gz JZKOBXWCETYBKJ-BIPYJSMBSA-N 0 0 240.303 0.182 10 0 BCAERN COC(=O)CN1CC(F)(F)C(F)(F)C1 ZINC000306215804 387266541 /nfs/dbraw/zinc/26/65/41/387266541.db2.gz BICKEQACXBBYSU-UHFFFAOYSA-N 0 0 215.146 0.746 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@@H]1CCC(=O)N[C@H]1C ZINC000392888661 387297518 /nfs/dbraw/zinc/29/75/18/387297518.db2.gz YAZHWICRRLSYAW-LPEHRKFASA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]([NH2+][C@H]1CCC(=O)N[C@@H]1C)c1cnccn1 ZINC000392917925 387303816 /nfs/dbraw/zinc/30/38/16/387303816.db2.gz ILBMAACOSJYOJU-UTLUCORTSA-N 0 0 234.303 0.794 10 0 BCAERN Cn1nc(Br)cc1[C@H]1CNC(=O)C1 ZINC000575502088 387356309 /nfs/dbraw/zinc/35/63/09/387356309.db2.gz MVYMFXIEQWRJQZ-RXMQYKEDSA-N 0 0 244.092 0.786 10 0 BCAERN COc1cccc2c(N)c(C(N)=O)nnc12 ZINC000575601271 387361043 /nfs/dbraw/zinc/36/10/43/387361043.db2.gz VAJWUIOJVFXSST-UHFFFAOYSA-N 0 0 218.216 0.320 10 0 BCAERN Cc1ccc(C)c2c(N)c(C(N)=O)nnc12 ZINC000575601232 387362488 /nfs/dbraw/zinc/36/24/88/387362488.db2.gz QYDPBPKPJKVEBN-UHFFFAOYSA-N 0 0 216.244 0.928 10 0 BCAERN CNS(=O)(=O)c1cccc(C(N)=S)c1 ZINC000006378922 387374090 /nfs/dbraw/zinc/37/40/90/387374090.db2.gz JOPWHESSPBTKME-UHFFFAOYSA-N 0 0 230.314 0.229 10 0 BCAERN O=c1[nH]ncn1Cc1ccc(Br)o1 ZINC000306225582 387324996 /nfs/dbraw/zinc/32/49/96/387324996.db2.gz FRLAUHXNXVRSNP-UHFFFAOYSA-N 0 0 244.048 0.975 10 0 BCAERN C[C@](N)(C(N)=O)c1ccc(Br)cn1 ZINC000575499387 387340032 /nfs/dbraw/zinc/34/00/32/387340032.db2.gz KUGPMBYKZAZEPI-MRVPVSSYSA-N 0 0 244.092 0.503 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)[C@@H]1CCSC1 ZINC000306233047 387343770 /nfs/dbraw/zinc/34/37/70/387343770.db2.gz KVSCETYWGLNCSX-GJMOJQLCSA-N 0 0 201.291 0.237 10 0 BCAERN C[C@@](O)(C(N)=O)c1cncc(Br)c1 ZINC000575499835 387344229 /nfs/dbraw/zinc/34/42/29/387344229.db2.gz OUJFMYRUGKKRCF-QMMMGPOBSA-N 0 0 245.076 0.537 10 0 BCAERN CCn1ncc(NNC)c(Br)c1=O ZINC000575597463 387345495 /nfs/dbraw/zinc/34/54/95/387345495.db2.gz LBTSDGMRSUYNFC-UHFFFAOYSA-N 0 0 247.096 0.572 10 0 BCAERN C[C@]1(C2CC2)CN(C(N)=S)CCO1 ZINC000575500792 387346368 /nfs/dbraw/zinc/34/63/68/387346368.db2.gz WLYNUQYIUGONEU-SECBINFHSA-N 0 0 200.307 0.731 10 0 BCAERN CNC(=S)N[C@@H]1CO[C@H](C(C)C)C1 ZINC000575501459 387352237 /nfs/dbraw/zinc/35/22/37/387352237.db2.gz LSOFBZDORUNFNT-YUMQZZPRSA-N 0 0 202.323 0.894 10 0 BCAERN O=C1CC(=O)[C@H](c2ncc(Cl)s2)N1 ZINC000575516321 387420023 /nfs/dbraw/zinc/42/00/23/387420023.db2.gz ZTFWZINBZYHNLE-ZCFIWIBFSA-N 0 0 216.649 0.927 10 0 BCAERN O=C(NN1CCOCC1)c1nnc(Cl)s1 ZINC000214836664 387514589 /nfs/dbraw/zinc/51/45/89/387514589.db2.gz YQIVHWYEKGWFIW-UHFFFAOYSA-N 0 0 248.695 0.169 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)[C@H]1CCC(=O)NC1 ZINC000324736369 387518223 /nfs/dbraw/zinc/51/82/23/387518223.db2.gz KPGBQKULVPFKOJ-IUCAKERBSA-N 0 0 242.319 0.036 10 0 BCAERN O=C(/C=C/C1CC1)N1CCOC[C@@H]1c1nc[nH]n1 ZINC000375323985 387529717 /nfs/dbraw/zinc/52/97/17/387529717.db2.gz MVONORNBGPMHNB-HMDXOVGESA-N 0 0 248.286 0.671 10 0 BCAERN Cn1ncc(Cl)c1[C@@H]1COCC1=O ZINC000575530147 387544627 /nfs/dbraw/zinc/54/46/27/387544627.db2.gz GZFSCNHZZGADMN-RXMQYKEDSA-N 0 0 200.625 0.756 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@H]1CC[C@@H]1O ZINC000575541447 387587151 /nfs/dbraw/zinc/58/71/51/387587151.db2.gz CNYQSCJMEVECBX-WHFBIAKZSA-N 0 0 201.251 0.136 10 0 BCAERN CC[C@H](NC(=O)c1c(C)noc1C)C(N)=O ZINC000362265229 387590357 /nfs/dbraw/zinc/59/03/57/387590357.db2.gz FNEJFOWNMDIFRQ-ZETCQYMHSA-N 0 0 225.248 0.285 10 0 BCAERN CNC(=O)Nc1cnn(C)c1Br ZINC000575527808 387547029 /nfs/dbraw/zinc/54/70/29/387547029.db2.gz LUAFVSFKNDJXBY-UHFFFAOYSA-N 0 0 233.069 0.934 10 0 BCAERN C[C@@H]1[C@@H](C)[C@H](C)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000399632113 387564557 /nfs/dbraw/zinc/56/45/57/387564557.db2.gz VCQZQRBNHDFTQT-RGOKHQFPSA-N 0 0 224.304 0.625 10 0 BCAERN CC[C@@H]1[NH2+]CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000575547320 387638678 /nfs/dbraw/zinc/63/86/78/387638678.db2.gz ZNTKXZSLXBLGOI-NTSWFWBYSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@H]1CC[C@H](NS(N)(=O)=O)CS1 ZINC000575547649 387641457 /nfs/dbraw/zinc/64/14/57/387641457.db2.gz OQBHQBIBWYITPZ-WDSKDSINSA-N 0 0 210.324 0.064 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1C(=O)CN[C@@H]1C ZINC000575548353 387645224 /nfs/dbraw/zinc/64/52/24/387645224.db2.gz CVISCLBLINGJKP-BIIVOSGPSA-N 0 0 200.307 0.658 10 0 BCAERN CC(C)[C@H]1NCN(C2CSC2)C1=O ZINC000575551611 387649309 /nfs/dbraw/zinc/64/93/09/387649309.db2.gz WZMJROPSLBUYQW-MRVPVSSYSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@@H]1CC[C@H](N(C)S(N)(=O)=O)CS1 ZINC000575552032 387651512 /nfs/dbraw/zinc/65/15/12/387651512.db2.gz LPQKMBNBSNRXAS-RQJHMYQMSA-N 0 0 224.351 0.406 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)CC(C)=O)CCOC1 ZINC000356400547 387653484 /nfs/dbraw/zinc/65/34/84/387653484.db2.gz VJMUQCDAKCNVMN-KWQFWETISA-N 0 0 229.276 0.276 10 0 BCAERN CCOC(=O)c1cnn(C)c1C(F)F ZINC000575447228 387662483 /nfs/dbraw/zinc/66/24/83/387662483.db2.gz APGWRQODNKJOFS-UHFFFAOYSA-N 0 0 203.168 0.803 10 0 BCAERN N[C@]1(c2cnsc2)CCS(=O)(=O)C1 ZINC000575569891 387743353 /nfs/dbraw/zinc/74/33/53/387743353.db2.gz ISUICGMAVUASHT-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN O=C1CC[C@H]([S@@](=O)[C@H]2CCOC2)C1 ZINC000575560150 387702172 /nfs/dbraw/zinc/70/21/72/387702172.db2.gz GTYGFGSXQVXBTM-MWODSPESSA-N 0 0 202.275 0.646 10 0 BCAERN O=Cc1nnc([C@@H]2COCCO2)s1 ZINC000575565195 387727129 /nfs/dbraw/zinc/72/71/29/387727129.db2.gz ABYSADXDNXGHPI-YFKPBYRVSA-N 0 0 200.219 0.439 10 0 BCAERN CC(C)(O)Cn1ncc(Br)c1N ZINC000575567467 387735448 /nfs/dbraw/zinc/73/54/48/387735448.db2.gz JYIVUWHGZACDNG-UHFFFAOYSA-N 0 0 234.097 0.999 10 0 BCAERN Cc1nn(C)c(C)c1S(=O)(=O)NC1CC1 ZINC000013938454 387763335 /nfs/dbraw/zinc/76/33/35/387763335.db2.gz GEIRYMBBDRIASC-UHFFFAOYSA-N 0 0 229.305 0.478 10 0 BCAERN O=C1NCCC[C@@H]1NCc1cscn1 ZINC000050395488 387794940 /nfs/dbraw/zinc/79/49/40/387794940.db2.gz UDNZDAHIFHNNDY-QMMMGPOBSA-N 0 0 211.290 0.511 10 0 BCAERN CC[C@@H](CCO)CNC(=O)[C@@H](C)COC ZINC000129060766 387761722 /nfs/dbraw/zinc/76/17/22/387761722.db2.gz CCXFQLXBDVNSDG-UWVGGRQHSA-N 0 0 217.309 0.794 10 0 BCAERN COC(=O)Cc1c(N)ccc(N)c1OC ZINC000575637666 387832197 /nfs/dbraw/zinc/83/21/97/387832197.db2.gz HKFQBDKXIKZYKB-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])cc(N)c1O ZINC000575638731 387832970 /nfs/dbraw/zinc/83/29/70/387832970.db2.gz GEZPKCHRLAAKCF-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1c(N)ccc(OC)c1O ZINC000575639363 387835531 /nfs/dbraw/zinc/83/55/31/387835531.db2.gz IGZLCBJRPOBJKL-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1cc(N)cc([N+](=O)[O-])c1O ZINC000575639543 387837260 /nfs/dbraw/zinc/83/72/60/387837260.db2.gz JFWLYEXUOOBNOV-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1cc(OC)c(N)cc1O ZINC000575638516 387837281 /nfs/dbraw/zinc/83/72/81/387837281.db2.gz CETOWZNAGYSGBB-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])cc(OC)c1N ZINC000575641423 387842717 /nfs/dbraw/zinc/84/27/17/387842717.db2.gz UAYFYXNUUKFDSY-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN CCOC(=O)c1csc2ncnn2c1=O ZINC000006892126 387853988 /nfs/dbraw/zinc/85/39/88/387853988.db2.gz PUAAONCDIFAHRZ-UHFFFAOYSA-N 0 0 225.229 0.328 10 0 BCAERN CCOc1cc(C(N)=O)c(C=O)cc1C#N ZINC000575643214 387867820 /nfs/dbraw/zinc/86/78/20/387867820.db2.gz DHBNZOSLWSVIKE-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CCOc1cc(C#N)c(O)cc1C(N)=O ZINC000575644003 387870485 /nfs/dbraw/zinc/87/04/85/387870485.db2.gz KEGYOFGZXXAPJG-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN COc1cc(C#N)c([N+](=O)[O-])c(C(N)=O)c1 ZINC000575650797 387891599 /nfs/dbraw/zinc/89/15/99/387891599.db2.gz ZMTYTIVPXXIIAS-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COc1c(C#N)ccc(C(N)=O)c1[N+](=O)[O-] ZINC000575650811 387891633 /nfs/dbraw/zinc/89/16/33/387891633.db2.gz ZWBHJJXNNJKAMU-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COc1cc(C#N)cc(CO)c1[N+](=O)[O-] ZINC000575648386 387892438 /nfs/dbraw/zinc/89/24/38/387892438.db2.gz QADHMLYWTDDVMM-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc(C#N)c(C(N)=O)c([N+](=O)[O-])c1 ZINC000575648301 387892944 /nfs/dbraw/zinc/89/29/44/387892944.db2.gz OPOZFQWSZVDDAD-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CNC(=O)CNC(=O)N[C@@H]1COc2ccccc21 ZINC000194701054 387893645 /nfs/dbraw/zinc/89/36/45/387893645.db2.gz AECYREPLGGIXMR-SECBINFHSA-N 0 0 249.270 0.165 10 0 BCAERN COC[C@H](C)C(=O)N1CCOC[C@@]12CCOC2 ZINC000194424914 387881781 /nfs/dbraw/zinc/88/17/81/387881781.db2.gz BCOBMQSIPSWKJJ-JQWIXIFHSA-N 0 0 243.303 0.287 10 0 BCAERN CS[C@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194610389 387886273 /nfs/dbraw/zinc/88/62/73/387886273.db2.gz CWDRVAILUOPAPU-RKDXNWHRSA-N 0 0 232.349 0.185 10 0 BCAERN CC[C@@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194618953 387887461 /nfs/dbraw/zinc/88/74/61/387887461.db2.gz AQJLVRRNPPETKA-NXEZZACHSA-N 0 0 214.309 0.479 10 0 BCAERN COc1cc([N+](=O)[O-])c(C#N)cc1C(N)=O ZINC000575649748 387888566 /nfs/dbraw/zinc/88/85/66/387888566.db2.gz UESNJCXOKRTNCQ-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195315596 387918191 /nfs/dbraw/zinc/91/81/91/387918191.db2.gz SVJMHBPMPFWHCZ-MXWKQRLJSA-N 0 0 208.305 0.949 10 0 BCAERN CC(C)n1nnnc1CN1CCOCC1(C)C ZINC000195102759 387904982 /nfs/dbraw/zinc/90/49/82/387904982.db2.gz KOWQLZVDUBTPCF-UHFFFAOYSA-N 0 0 239.323 0.865 10 0 BCAERN CNC(=O)CNc1ncc(SC)cn1 ZINC000306612391 387908489 /nfs/dbraw/zinc/90/84/89/387908489.db2.gz IMENCRYMLGXLJO-UHFFFAOYSA-N 0 0 212.278 0.356 10 0 BCAERN Cc1cccc(NC[C@@H]2CN3CCN2CC3)n1 ZINC000158134549 387921595 /nfs/dbraw/zinc/92/15/95/387921595.db2.gz VZNDLHBSZLQVNF-GFCCVEGCSA-N 0 0 232.331 0.802 10 0 BCAERN C[C@H](CS(C)(=O)=O)C(=O)N[C@H]1C[C@@H]1C ZINC000245436293 387945823 /nfs/dbraw/zinc/94/58/23/387945823.db2.gz UXPPRQONBJFNJK-RNJXMRFFSA-N 0 0 219.306 0.192 10 0 BCAERN O=C(COCC1CC1)N1C[C@@H](F)C[C@H]1CO ZINC000347363342 387949485 /nfs/dbraw/zinc/94/94/85/387949485.db2.gz BJUZLPUDKJJDNZ-UWVGGRQHSA-N 0 0 231.267 0.344 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)no1 ZINC000282298376 177813482 /nfs/dbraw/zinc/81/34/82/177813482.db2.gz YWSQWJULISHCQZ-YUMQZZPRSA-N 0 0 237.259 0.380 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)[nH]n1 ZINC000269107524 177802738 /nfs/dbraw/zinc/80/27/38/177802738.db2.gz IXGDGLRZFWUSKS-NXEZZACHSA-N 0 0 237.303 0.999 10 0 BCAERN CNS(=O)(=O)Cc1cccc(N)c1 ZINC000037052941 388085608 /nfs/dbraw/zinc/08/56/08/388085608.db2.gz ARGWQOHRWZXJEX-UHFFFAOYSA-N 0 0 200.263 0.318 10 0 BCAERN Cc1cc(C)c(C(=O)[O-])c(NCC[NH3+])n1 ZINC000042420395 388093326 /nfs/dbraw/zinc/09/33/26/388093326.db2.gz IFRRYEWRUBTDAS-UHFFFAOYSA-N 0 0 209.249 0.767 10 0 BCAERN CCCN(CCO)Cc1nnc(C2CC2)n1C ZINC000195076428 388096575 /nfs/dbraw/zinc/09/65/75/388096575.db2.gz KXULUANXXOUUFL-UHFFFAOYSA-N 0 0 238.335 0.897 10 0 BCAERN Cn1nccc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000085977533 388097168 /nfs/dbraw/zinc/09/71/68/388097168.db2.gz VSSQTOYCBANRGJ-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN CCCOCC(=O)N1CCCC[C@H]1C(=O)OC ZINC000195182855 388115761 /nfs/dbraw/zinc/11/57/61/388115761.db2.gz LHIYDFMHMXMCSD-JTQLQIEISA-N 0 0 243.303 0.967 10 0 BCAERN CN(C)[S@](C)(=O)=NC(=O)c1ccc(N)cc1 ZINC000521399043 256515066 /nfs/dbraw/zinc/51/50/66/256515066.db2.gz FCKJIPBWPMFHKG-MRXNPFEDSA-N 0 0 241.316 0.983 10 0 BCAERN O=S1(=O)CCN[C@H](c2cccs2)C1 ZINC000070627625 388135311 /nfs/dbraw/zinc/13/53/11/388135311.db2.gz WRDIBILKHDTCCB-ZETCQYMHSA-N 0 0 217.315 0.807 10 0 BCAERN COCCCC(=O)N1CC[C@@H](CCO)C1 ZINC000162947856 388254870 /nfs/dbraw/zinc/25/48/70/388254870.db2.gz MSFATAKQBZXKCY-JTQLQIEISA-N 0 0 215.293 0.644 10 0 BCAERN Nc1cccnc1S(=O)(=O)CC1CC1 ZINC000042193749 388273506 /nfs/dbraw/zinc/27/35/06/388273506.db2.gz ZXYBTKRMXSTNNF-UHFFFAOYSA-N 0 0 212.274 0.848 10 0 BCAERN O=C([O-])CC[NH2+]CCC[NH+]1CCCC1 ZINC000042211135 388274331 /nfs/dbraw/zinc/27/43/31/388274331.db2.gz FWKDGQHZVJFPBG-UHFFFAOYSA-N 0 0 200.282 0.537 10 0 BCAERN N[C@H](C(=O)N[C@H]1CCC[C@@H](O)C1)C(F)(F)F ZINC000646418013 388354141 /nfs/dbraw/zinc/35/41/41/388354141.db2.gz UHLCHVPXUULFTH-RRKCRQDMSA-N 0 0 240.225 0.296 10 0 BCAERN CON(C)C(=O)c1ncncc1Br ZINC000217712668 388380308 /nfs/dbraw/zinc/38/03/08/388380308.db2.gz AWXZDSPXMFMBIW-UHFFFAOYSA-N 0 0 246.064 0.873 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1C(F)(F)F ZINC000528512136 388402247 /nfs/dbraw/zinc/40/22/47/388402247.db2.gz YABHQRXUYDWTSU-YFKPBYRVSA-N 0 0 217.212 0.973 10 0 BCAERN O=C(NC[C@H]1CCCC1(F)F)[C@@H]1CNC(=O)C1 ZINC000335416448 388449692 /nfs/dbraw/zinc/44/96/92/388449692.db2.gz NXQBEDHKRHJJPQ-JGVFFNPUSA-N 0 0 246.257 0.674 10 0 BCAERN COC(=O)NCCOC(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176145800 388450131 /nfs/dbraw/zinc/45/01/31/388450131.db2.gz ABAPGUYGJUGLLL-RKDXNWHRSA-N 0 0 227.260 0.932 10 0 BCAERN Cc1nocc1CN[C@H]1CCCNC1=O ZINC000339212183 388480891 /nfs/dbraw/zinc/48/08/91/388480891.db2.gz BRQILCQWBUCPRJ-VIFPVBQESA-N 0 0 209.249 0.351 10 0 BCAERN CCN(CC)C(=O)C(=O)Nc1cccnc1 ZINC000038719737 388456543 /nfs/dbraw/zinc/45/65/43/388456543.db2.gz FFGASBLEPCBWLX-UHFFFAOYSA-N 0 0 221.260 0.889 10 0 BCAERN COC1(CNC(=O)[C@H]2CNC(=O)C2)CCCC1 ZINC000336654632 388458361 /nfs/dbraw/zinc/45/83/61/388458361.db2.gz HSTAOSGNPRSUKC-SECBINFHSA-N 0 0 240.303 0.198 10 0 BCAERN CC(C)(O)C[N@@H+]1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000336676561 388462524 /nfs/dbraw/zinc/46/25/24/388462524.db2.gz PUUNKJQHURXVFO-SNVBAGLBSA-N 0 0 249.376 0.514 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@@H]2CCC(=O)N[C@H]2C)CO1 ZINC000337697061 388474207 /nfs/dbraw/zinc/47/42/07/388474207.db2.gz BTENWNBSKGNKQJ-XFWSIPNHSA-N 0 0 240.303 0.195 10 0 BCAERN CCCCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000337782122 388474247 /nfs/dbraw/zinc/47/42/47/388474247.db2.gz MVSHIJDFBVSZET-RKDXNWHRSA-N 0 0 212.293 0.960 10 0 BCAERN CC(C)n1cncc1C[N@@H+]1C[C@H](O)[C@@H](CO)C1 ZINC000316440635 388412706 /nfs/dbraw/zinc/41/27/06/388412706.db2.gz FAQSQUHFSDJMHM-PWSUYJOCSA-N 0 0 239.319 0.249 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1cncc(O)c1 ZINC000296120156 388417799 /nfs/dbraw/zinc/41/77/99/388417799.db2.gz QOTXRCWNOUPZGR-GZMMTYOYSA-N 0 0 236.271 0.773 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](CO)CC(C)C)CCOC1 ZINC000353453248 388542025 /nfs/dbraw/zinc/54/20/25/388542025.db2.gz YEYIRDBNYFZKRB-PWSUYJOCSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)CCCO)CCOC1 ZINC000353459926 388542859 /nfs/dbraw/zinc/54/28/59/388542859.db2.gz PDKXGRYACPTWCI-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@H](NC(=O)C(C1CC1)C1CC1)C(N)=O ZINC000355273821 388546147 /nfs/dbraw/zinc/54/61/47/388546147.db2.gz OXVWAGFLZHJWLN-VIFPVBQESA-N 0 0 224.304 0.803 10 0 BCAERN CO[C@]1(C(=O)N(C)CC(F)F)CCOC1 ZINC000355500160 388547141 /nfs/dbraw/zinc/54/71/41/388547141.db2.gz PFNNTFUPZYKTFJ-SECBINFHSA-N 0 0 223.219 0.515 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2nccs2)C1 ZINC000343978741 388503218 /nfs/dbraw/zinc/50/32/18/388503218.db2.gz LEHBXHDFWNDEBF-BDAKNGLRSA-N 0 0 228.317 0.725 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(Cc2nccs2)C1 ZINC000343978749 388503565 /nfs/dbraw/zinc/50/35/65/388503565.db2.gz LEHBXHDFWNDEBF-RKDXNWHRSA-N 0 0 228.317 0.725 10 0 BCAERN CCC[C@]1(NC(=O)[C@H]2CNC(=O)C2)CCOC1 ZINC000356468748 388549671 /nfs/dbraw/zinc/54/96/71/388549671.db2.gz BUIZDZUBTZDUCH-SKDRFNHKSA-N 0 0 240.303 0.198 10 0 BCAERN O=C(NCC[C@@H]1CC=CCC1)[C@H]1CNC(=O)C1 ZINC000529871343 388594535 /nfs/dbraw/zinc/59/45/35/388594535.db2.gz XVFQSXWFQPGFCP-GHMZBOCLSA-N 0 0 236.315 0.985 10 0 BCAERN CCC(=O)NC1=CC[C@@H]2N[C@@H](N)SC2=C1 ZINC000054967557 388595136 /nfs/dbraw/zinc/59/51/36/388595136.db2.gz XCKTVIZGRNFWRE-OIBJUYFYSA-N 0 0 225.317 0.631 10 0 BCAERN CO[C@H](C(=O)NCC1CC(O)C1)C1CCC1 ZINC000530086811 388606819 /nfs/dbraw/zinc/60/68/19/388606819.db2.gz CPEXYYYANUVFCZ-RFBVYIQQSA-N 0 0 227.304 0.689 10 0 BCAERN CO[C@H](C(=O)NCC1CC(O)C1)C1CC1 ZINC000530089186 388608148 /nfs/dbraw/zinc/60/81/48/388608148.db2.gz FPFSETCXGCBEPR-GDRRJGKNSA-N 0 0 213.277 0.299 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)CSC ZINC000187682505 388610190 /nfs/dbraw/zinc/61/01/90/388610190.db2.gz UGPAMBIWAWCXIA-SNVBAGLBSA-N 0 0 231.317 0.904 10 0 BCAERN CC(C)[C@H](C)NC(=O)N1CCN(C)C(=O)[C@H]1C ZINC000186068786 256861743 /nfs/dbraw/zinc/86/17/43/256861743.db2.gz UCUBUYFZZXYIOU-VHSXEESVSA-N 0 0 241.335 0.903 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2C[C@@H](O)C2(C)C)CCOC1 ZINC000356796397 388551072 /nfs/dbraw/zinc/55/10/72/388551072.db2.gz OLIQZGXFNUSKDL-KBVBSXBZSA-N 0 0 243.303 0.068 10 0 BCAERN CSC[C@@H](C)NC(=O)[C@H]1CC(F)(F)CN1 ZINC000261560470 135201457 /nfs/dbraw/zinc/20/14/57/135201457.db2.gz ZZLHXDOINZPSHX-RNFRBKRXSA-N 0 0 238.303 0.851 10 0 BCAERN CC[C@@H](CNC(=O)[C@@]1(OC)CCOC1)OC ZINC000359674026 388556036 /nfs/dbraw/zinc/55/60/36/388556036.db2.gz BRGAPDJQHURTFX-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN COC(=O)Cn1ncc2cc(N)ccc21 ZINC000075937694 388575679 /nfs/dbraw/zinc/57/56/79/388575679.db2.gz QKYUYKMNZHXVOM-UHFFFAOYSA-N 0 0 205.217 0.792 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1cccnn1 ZINC000528843613 388578331 /nfs/dbraw/zinc/57/83/31/388578331.db2.gz YGKROTLLTPCQGL-ZJUUUORDSA-N 0 0 235.287 0.758 10 0 BCAERN Cc1cocc1C(=O)N1CCO[C@@H](CO)C1 ZINC000528866901 388579595 /nfs/dbraw/zinc/57/95/95/388579595.db2.gz YOHXDOXHLXTPTM-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN Cc1cc(C)c(C(=O)N2CCNC(=O)C2(C)C)[nH]1 ZINC000154669130 388668620 /nfs/dbraw/zinc/66/86/20/388668620.db2.gz FUGONKHWOBGUCX-UHFFFAOYSA-N 0 0 249.314 0.982 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCNC(=O)C[C@@H]2C)O1 ZINC000648984390 388679635 /nfs/dbraw/zinc/67/96/35/388679635.db2.gz OVIYMGGJGUXMQF-IVZWLZJFSA-N 0 0 240.303 0.291 10 0 BCAERN O=C(C1CCCC1)N1CC[C@H]2OCC[NH2+][C@H]2C1 ZINC000403990743 388632062 /nfs/dbraw/zinc/63/20/62/388632062.db2.gz JEYUOQPYLAYKIM-NWDGAFQWSA-N 0 0 238.331 0.766 10 0 BCAERN C[C@H](C(=O)N1CC[C@@H]2OCC[NH2+][C@@H]2C1)C1CC1 ZINC000403988986 388632161 /nfs/dbraw/zinc/63/21/61/388632161.db2.gz IMWMJNGVSZHZAT-WCQGTBRESA-N 0 0 238.331 0.622 10 0 BCAERN C[C@@H]1CC[C@H](C)N1C(=O)[C@@H]1CNC(=O)C1 ZINC000246443996 388636907 /nfs/dbraw/zinc/63/69/07/388636907.db2.gz DSOMEFAHJJCRKL-YIZRAAEISA-N 0 0 210.277 0.522 10 0 BCAERN CCC(CC)NC(=O)N1CC(NC(C)=O)C1 ZINC000189717173 388641995 /nfs/dbraw/zinc/64/19/95/388641995.db2.gz PYRPDDYLHYUXGG-UHFFFAOYSA-N 0 0 227.308 0.705 10 0 BCAERN CCc1cnc(CN2C[C@H](OC)C[C@H]2CO)o1 ZINC000551927858 388646938 /nfs/dbraw/zinc/64/69/38/388646938.db2.gz DQSBDWRKUDFVBC-GXSJLCMTSA-N 0 0 240.303 0.819 10 0 BCAERN CSC[C@H](C)C(=O)N1CC(NC(C)=O)C1 ZINC000190472145 388651046 /nfs/dbraw/zinc/65/10/46/388651046.db2.gz ZYOHFGJKEATHNO-ZETCQYMHSA-N 0 0 230.333 0.332 10 0 BCAERN CSCCCCC(=O)N1CC(NC(C)=O)C1 ZINC000190460214 388651196 /nfs/dbraw/zinc/65/11/96/388651196.db2.gz MROFJYRZYDFZQV-UHFFFAOYSA-N 0 0 244.360 0.867 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O ZINC000124183580 388661428 /nfs/dbraw/zinc/66/14/28/388661428.db2.gz PTQPHMOHDTZJBX-ZNSHCXBVSA-N 0 0 227.304 0.831 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCc2ccc(F)cc21 ZINC000194903694 388746300 /nfs/dbraw/zinc/74/63/00/388746300.db2.gz OJQMTJHACUNZRT-SECBINFHSA-N 0 0 248.257 0.851 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000251545975 388749380 /nfs/dbraw/zinc/74/93/80/388749380.db2.gz BTEATPIEJWWNAS-YTWAJWBKSA-N 0 0 227.304 0.689 10 0 BCAERN CNS(=O)(=O)c1ccc(Cl)nc1F ZINC000575453931 388753761 /nfs/dbraw/zinc/75/37/61/388753761.db2.gz OZVOLWCOIUZUTE-UHFFFAOYSA-N 0 0 224.644 0.782 10 0 BCAERN CC(C)OC(=O)N(C)CC(=O)N(C)C ZINC000126985998 388710882 /nfs/dbraw/zinc/71/08/82/388710882.db2.gz DTEFZXZNQIQQRW-UHFFFAOYSA-N 0 0 202.254 0.551 10 0 BCAERN CC(C)OC(=O)N[C@@H](C)CN1CCOCC1 ZINC000127105953 388714388 /nfs/dbraw/zinc/71/43/88/388714388.db2.gz VUSYZXYIOPWESV-JTQLQIEISA-N 0 0 230.308 0.842 10 0 BCAERN C[C@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1CO ZINC000226339658 388715994 /nfs/dbraw/zinc/71/59/94/388715994.db2.gz YRRVSAYBYWNKNX-LPEHRKFASA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)[C@@H]1CO ZINC000226328170 388716377 /nfs/dbraw/zinc/71/63/77/388716377.db2.gz YRRVSAYBYWNKNX-AEJSXWLSSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H](c1nnnn1C)N1CCS[C@@H](C)C1 ZINC000249386570 388719122 /nfs/dbraw/zinc/71/91/22/388719122.db2.gz REOIVAGMXDVQMJ-JGVFFNPUSA-N 0 0 227.337 0.708 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCC(=O)N(C)C1=O ZINC000127527924 388725847 /nfs/dbraw/zinc/72/58/47/388725847.db2.gz OJULXLBNLMCXDU-SSDOTTSWSA-N 0 0 228.248 0.268 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCCOCCO ZINC000230169875 388819466 /nfs/dbraw/zinc/81/94/66/388819466.db2.gz KIQUOODVKLGPQR-VHSXEESVSA-N 0 0 215.293 0.548 10 0 BCAERN CC(=O)CCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000334410845 135392299 /nfs/dbraw/zinc/39/22/99/135392299.db2.gz MXOMLDGWINAESD-DTORHVGOSA-N 0 0 213.277 0.991 10 0 BCAERN Cn1nnc(-c2nc(Br)ns2)n1 ZINC000575463748 388831465 /nfs/dbraw/zinc/83/14/65/388831465.db2.gz VOQYJEPODJXTTO-UHFFFAOYSA-N 0 0 247.081 0.491 10 0 BCAERN Cn1c(Cl)ncc1[C@H]1COC[C@@H]1O ZINC000575464540 388832711 /nfs/dbraw/zinc/83/27/11/388832711.db2.gz MWDJIUZKLQKJMQ-VDTYLAMSSA-N 0 0 202.641 0.548 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2cnsc2)C1 ZINC000575465131 388834545 /nfs/dbraw/zinc/83/45/45/388834545.db2.gz IAKDAMUCGKVQRM-ZCFIWIBFSA-N 0 0 218.303 0.742 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]2C[C@H]21)c1cn[nH]n1 ZINC000649121029 388836369 /nfs/dbraw/zinc/83/63/69/388836369.db2.gz HLWXFVPVLHPXJX-XLPZGREQSA-N 0 0 206.249 0.723 10 0 BCAERN CC1(C)[C@H](CO)[C@@]12CCS(=O)(=O)C2 ZINC000301030539 388845235 /nfs/dbraw/zinc/84/52/35/388845235.db2.gz UPQHNCAGSNHIRO-CBAPKCEASA-N 0 0 204.291 0.440 10 0 BCAERN O=C([N-]C[C@H]1CCC2(C[NH2+]C2)O1)C(F)(F)F ZINC000575478915 388860445 /nfs/dbraw/zinc/86/04/45/388860445.db2.gz BHHHAQKSURJBCY-ZCFIWIBFSA-N 0 0 238.209 0.186 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CCCOC1 ZINC000337693940 388870358 /nfs/dbraw/zinc/87/03/58/388870358.db2.gz AAASWQPLEMRUOU-AEJSXWLSSA-N 0 0 240.303 0.196 10 0 BCAERN C(C[N@@H+]1CC[C@H]2OCCN[C@@H]2C1)[C@@H]1CCOC1 ZINC000404010141 388939319 /nfs/dbraw/zinc/93/93/19/388939319.db2.gz PPWGUDZZXZQTKE-JHJVBQTASA-N 0 0 240.347 0.476 10 0 BCAERN c1nscc1NC1COCCOC1 ZINC000575493134 388945986 /nfs/dbraw/zinc/94/59/86/388945986.db2.gz AFHZQDDKFORQGD-UHFFFAOYSA-N 0 0 200.263 0.970 10 0 BCAERN Cn1nnc(Br)c1[C@H]1CC(=O)CO1 ZINC000575501676 388990508 /nfs/dbraw/zinc/99/05/08/388990508.db2.gz DLNXKQFDVBSODN-RXMQYKEDSA-N 0 0 246.064 0.608 10 0 BCAERN Cc1nnc(N[C@H]2CCc3ncnn3C2)s1 ZINC000265862087 388994301 /nfs/dbraw/zinc/99/43/01/388994301.db2.gz SEBWCAKYNCJTKK-ZETCQYMHSA-N 0 0 236.304 0.865 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccncn1 ZINC000275201754 389054284 /nfs/dbraw/zinc/05/42/84/389054284.db2.gz YRPNEGGOLUFEJH-WPRPVWTQSA-N 0 0 221.260 0.367 10 0 BCAERN Cc1c(N)c(Cl)ccc1S(N)(=O)=O ZINC000083428472 177627019 /nfs/dbraw/zinc/62/70/19/177627019.db2.gz LNIYGVNSCHBUII-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN Cc1cc(N)ccc1N1CCS(=O)(=O)CC1 ZINC000036948292 132342905 /nfs/dbraw/zinc/34/29/05/132342905.db2.gz ZOXVCVFERPZYJX-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN CCN(C)C(=O)C[NH2+]C1CCC(C(=O)[O-])CC1 ZINC000037561984 169674172 /nfs/dbraw/zinc/67/41/72/169674172.db2.gz YUZOQRMEURHDNG-UHFFFAOYSA-N 0 0 242.319 0.698 10 0 BCAERN C(c1noc([C@@H]2COCCN2)n1)C1CC1 ZINC000087580321 533379143 /nfs/dbraw/zinc/37/91/43/533379143.db2.gz IVPBTSXXUPKXHY-QMMMGPOBSA-N 0 0 209.249 0.683 10 0 BCAERN CCC(=O)Nc1nnc([C@H](C)N)s1 ZINC000058231333 168248398 /nfs/dbraw/zinc/24/83/98/168248398.db2.gz DOTLTGKKVIXNQP-BYPYZUCNSA-N 0 0 200.267 0.906 10 0 BCAERN O=C(NCC1CC(O)C1)c1ncccc1O ZINC000084447274 322835418 /nfs/dbraw/zinc/83/54/18/322835418.db2.gz CEAXWBYXWJAOAC-UHFFFAOYSA-N 0 0 222.244 0.288 10 0 BCAERN C[C@H]1COCCN1c1cncc2nncn21 ZINC000330048474 132244454 /nfs/dbraw/zinc/24/44/54/132244454.db2.gz KBYUPKQIKCYNJE-QMMMGPOBSA-N 0 0 219.248 0.349 10 0 BCAERN CCC(=O)N1CCN(c2cncc(C)n2)CC1 ZINC000302209623 132261895 /nfs/dbraw/zinc/26/18/95/132261895.db2.gz FZUKSEWAZCLBED-UHFFFAOYSA-N 0 0 234.303 0.844 10 0 BCAERN O=C1CCN(c2ccc3nncn3n2)CC1 ZINC000073736957 132303224 /nfs/dbraw/zinc/30/32/24/132303224.db2.gz HMPDYNDKOMOVTK-UHFFFAOYSA-N 0 0 217.232 0.294 10 0 BCAERN Cc1cc(N2CCSCC2)nc(=N)n1O ZINC000101366805 132311954 /nfs/dbraw/zinc/31/19/54/132311954.db2.gz NZKFTIRWVNBKGT-UHFFFAOYSA-N 0 0 226.305 0.461 10 0 BCAERN Cc1c([O-])[nH]c(=O)n(-c2ccccc2)c1=O ZINC000003630912 132315521 /nfs/dbraw/zinc/31/55/21/132315521.db2.gz NYIHIUHCYVISJZ-ZETCQYMHSA-N 0 0 218.212 0.906 10 0 BCAERN CC1=NS(=O)(=O)c2cnccc2N1C ZINC000013555593 132321906 /nfs/dbraw/zinc/32/19/06/132321906.db2.gz KFAXSDHBMRKJRY-UHFFFAOYSA-N 0 0 211.246 0.639 10 0 BCAERN O=C1COc2ccccc2N1C[C@H]1CO1 ZINC000019387183 132324666 /nfs/dbraw/zinc/32/46/66/132324666.db2.gz QWVKXCICPDRDRO-QMMMGPOBSA-N 0 0 205.213 0.811 10 0 BCAERN NC(=S)c1ccnc(N2CCC(O)CC2)c1 ZINC000019504350 132325802 /nfs/dbraw/zinc/32/58/02/132325802.db2.gz APTVIGINFBNAQD-UHFFFAOYSA-N 0 0 237.328 0.677 10 0 BCAERN NC(=O)[C@H]1CCCN(c2ccccc2CO)C1 ZINC000020434917 132331758 /nfs/dbraw/zinc/33/17/58/132331758.db2.gz GIGJWAJZPBRKOX-JTQLQIEISA-N 0 0 234.299 0.881 10 0 BCAERN CNc1nc(Cl)cc(N2CCN(C)CC2)n1 ZINC000029231372 132334415 /nfs/dbraw/zinc/33/44/15/132334415.db2.gz ZBVINRICLNEJJF-UHFFFAOYSA-N 0 0 241.726 0.924 10 0 BCAERN COc1nc(N2CCC[C@H](O)C2)ccc1N ZINC000035612305 132338533 /nfs/dbraw/zinc/33/85/33/132338533.db2.gz QHDMCKCSKCAJDB-QMMMGPOBSA-N 0 0 223.276 0.634 10 0 BCAERN COc1nc(N2CCOC[C@H]2C)ccc1N ZINC000035774335 132339042 /nfs/dbraw/zinc/33/90/42/132339042.db2.gz IINHMGWOSSEYOG-MRVPVSSYSA-N 0 0 223.276 0.898 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1c1ccc(C(N)=O)cc1N ZINC000035783703 132339582 /nfs/dbraw/zinc/33/95/82/132339582.db2.gz XUXZTCFMEDAACD-BDAKNGLRSA-N 0 0 249.314 0.981 10 0 BCAERN C[C@@H]1CN(c2ccc(C(N)=O)cc2N)[C@H](C)CO1 ZINC000035783701 132339776 /nfs/dbraw/zinc/33/97/76/132339776.db2.gz XUXZTCFMEDAACD-RKDXNWHRSA-N 0 0 249.314 0.981 10 0 BCAERN Nc1ccc(N2CCC[C@@H](CO)C2)nc1 ZINC000036227023 132340928 /nfs/dbraw/zinc/34/09/28/132340928.db2.gz MINZLHRDQJFFTR-SECBINFHSA-N 0 0 207.277 0.873 10 0 BCAERN COc1nc(N2CCOCC2)ccc1N ZINC000037066264 132343359 /nfs/dbraw/zinc/34/33/59/132343359.db2.gz CMUDOFHQRLSOFU-UHFFFAOYSA-N 0 0 209.249 0.509 10 0 BCAERN Cn1ncc2c1ncnc2N1CCCC[C@H]1CO ZINC000040429135 132347311 /nfs/dbraw/zinc/34/73/11/132347311.db2.gz CDRNUNCEIASVKD-VIFPVBQESA-N 0 0 247.302 0.715 10 0 BCAERN CC1CCN(c2ncnc(N)c2N)CC1 ZINC000040723756 132348412 /nfs/dbraw/zinc/34/84/12/132348412.db2.gz BFVKOVDRDIEFQJ-UHFFFAOYSA-N 0 0 207.281 0.877 10 0 BCAERN NC(=O)c1cc(N)ccc1N1CCC(O)CC1 ZINC000041082087 132349578 /nfs/dbraw/zinc/34/95/78/132349578.db2.gz HTUVERLMBIZRRC-UHFFFAOYSA-N 0 0 235.287 0.329 10 0 BCAERN NC(=O)[C@@H]1CCCCN1c1ccc(N)cn1 ZINC000042406170 132351251 /nfs/dbraw/zinc/35/12/51/132351251.db2.gz PKFKJIURGWYPIE-VIFPVBQESA-N 0 0 220.276 0.508 10 0 BCAERN C[C@@H]1CC[C@H](C(N)=O)CN1c1ccc(N)nc1 ZINC000042427634 132351888 /nfs/dbraw/zinc/35/18/88/132351888.db2.gz RRXWARNMNWAVBB-BDAKNGLRSA-N 0 0 234.303 0.754 10 0 BCAERN C[C@H]1CC[C@@H](C(N)=O)CN1c1ccc(N)nc1 ZINC000042427637 132352005 /nfs/dbraw/zinc/35/20/05/132352005.db2.gz RRXWARNMNWAVBB-DTWKUNHWSA-N 0 0 234.303 0.754 10 0 BCAERN CC1(C)COCCN1c1ccc(N)cc1C(N)=O ZINC000042460820 132352281 /nfs/dbraw/zinc/35/22/81/132352281.db2.gz QKHCWNLZVHGSDV-UHFFFAOYSA-N 0 0 249.314 0.983 10 0 BCAERN Nc1ccc(Cl)c(N2C(=O)COCC2=O)c1 ZINC000043493288 132353427 /nfs/dbraw/zinc/35/34/27/132353427.db2.gz JUHNVUDJXUBTJG-UHFFFAOYSA-N 0 0 240.646 0.812 10 0 BCAERN NC(=O)[C@H]1CCCCN1c1ncccc1N ZINC000044412552 132354009 /nfs/dbraw/zinc/35/40/09/132354009.db2.gz DWFJOZBUBXTKKZ-SECBINFHSA-N 0 0 220.276 0.508 10 0 BCAERN Cc1ccc(N2CC(=O)NC(=O)C2)cc1C ZINC000049816645 132358095 /nfs/dbraw/zinc/35/80/95/132358095.db2.gz UDHGYHLHHQSWRO-UHFFFAOYSA-N 0 0 218.256 0.766 10 0 BCAERN NC(=O)CN1CCCc2ccc(N)cc21 ZINC000051296797 132359806 /nfs/dbraw/zinc/35/98/06/132359806.db2.gz OBWVWFDACCVQPP-UHFFFAOYSA-N 0 0 205.261 0.507 10 0 BCAERN Nc1ccc(F)cc1N1CCS(=O)CC1 ZINC000052121794 132362066 /nfs/dbraw/zinc/36/20/66/132362066.db2.gz WRFWMBXKNHCRDB-UHFFFAOYSA-N 0 0 228.292 0.977 10 0 BCAERN OCC[C@@H]1CCCN(c2cncc3nnnn32)C1 ZINC000051895041 132362068 /nfs/dbraw/zinc/36/20/68/132362068.db2.gz QVURNILRHKEZJS-VIFPVBQESA-N 0 0 248.290 0.118 10 0 BCAERN Nc1ccc2c(c1)CNC(=O)N2CCO ZINC000057219162 132365574 /nfs/dbraw/zinc/36/55/74/132365574.db2.gz XMMPWIWZILOXNN-UHFFFAOYSA-N 0 0 207.233 0.291 10 0 BCAERN Cc1ccc(N2CC[NH+](CC(=O)[O-])CC2)nc1 ZINC000058022121 132367911 /nfs/dbraw/zinc/36/79/11/132367911.db2.gz QRTLGNDEDYUBPI-UHFFFAOYSA-N 0 0 235.287 0.597 10 0 BCAERN CC1CCN(c2cc(=O)nc(N)[nH]2)CC1 ZINC000058824781 132368415 /nfs/dbraw/zinc/36/84/15/132368415.db2.gz QMOOCAFZNAPOFV-UHFFFAOYSA-N 0 0 208.265 0.588 10 0 BCAERN CC(C)n1ccnc(N2CCC[C@@H](O)C2)c1=O ZINC000061769132 132387246 /nfs/dbraw/zinc/38/72/46/132387246.db2.gz ZKAAQPRXEGPOJI-SNVBAGLBSA-N 0 0 237.303 0.785 10 0 BCAERN O=C1CNCCN1c1ccc2c(c1)OCCO2 ZINC000071543639 132393874 /nfs/dbraw/zinc/39/38/74/132393874.db2.gz PQPMAVUDFNZWCC-UHFFFAOYSA-N 0 0 234.255 0.394 10 0 BCAERN NC(=O)c1cnc(N2CCCCC2)nc1 ZINC000072416200 132397423 /nfs/dbraw/zinc/39/74/23/132397423.db2.gz GUNGJQRWNBAEJN-UHFFFAOYSA-N 0 0 206.249 0.566 10 0 BCAERN O=c1[nH]c(N2CCCCC2)nc2[nH]cnc21 ZINC000072417113 132397541 /nfs/dbraw/zinc/39/75/41/132397541.db2.gz SGPJTNQZTQRVNK-UHFFFAOYSA-N 0 0 219.248 0.637 10 0 BCAERN C[C@@H]1C(=O)NCCN1c1ccccc1N ZINC000082475457 132414007 /nfs/dbraw/zinc/41/40/07/132414007.db2.gz GPIJBZGTAYJDMR-MRVPVSSYSA-N 0 0 205.261 0.594 10 0 BCAERN CC(C)CS(=O)(=O)N1CC[C@H](CCO)C1 ZINC000162377989 133520523 /nfs/dbraw/zinc/52/05/23/133520523.db2.gz FAOGNAQGQPNMEI-SNVBAGLBSA-N 0 0 235.349 0.677 10 0 BCAERN O=C(CC1CCCC1)N1CCO[C@@H](CO)C1 ZINC000088093290 133547043 /nfs/dbraw/zinc/54/70/43/133547043.db2.gz JUJLBXRUHKXSAZ-LLVKDONJSA-N 0 0 227.304 0.786 10 0 BCAERN NC(=O)[C@H]1CSCCN1C(=O)[C@H]1CCOC1 ZINC000334184754 133579147 /nfs/dbraw/zinc/57/91/47/133579147.db2.gz FGXDOOSWKDUSCR-JGVFFNPUSA-N 0 0 244.316 0.502 10 0 BCAERN CSCCC(=O)N1CC[C@@H](CCO)C1 ZINC000162951436 133656441 /nfs/dbraw/zinc/65/64/41/133656441.db2.gz FKORUOCASAKWGF-VIFPVBQESA-N 0 0 217.334 0.970 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)[C@H]2CCCOC2)C1 ZINC000334509070 133665111 /nfs/dbraw/zinc/66/51/11/133665111.db2.gz OLYCEJAXRVVZII-ZJUUUORDSA-N 0 0 233.333 0.837 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCCNC2=O)C1 ZINC000345611798 133784616 /nfs/dbraw/zinc/78/46/16/133784616.db2.gz YNRKTSVZNSZIFN-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]1CN(C(=O)N2CCSCC2)CC[C@H]1O ZINC000335744142 133889439 /nfs/dbraw/zinc/88/94/39/133889439.db2.gz DYKVLQWWDMUBAV-VHSXEESVSA-N 0 0 244.360 0.858 10 0 BCAERN Cc1noc(CN2C[C@H](F)C[C@H]2CO)n1 ZINC000351629740 133977105 /nfs/dbraw/zinc/97/71/05/133977105.db2.gz PYZQDIMILJDYSU-SFYZADRCSA-N 0 0 215.228 0.283 10 0 BCAERN O=C(N1CC[C@H](CO)C1)N1CCSCC1 ZINC000335941563 134017866 /nfs/dbraw/zinc/01/78/66/134017866.db2.gz OPBXFANYSAAFDT-VIFPVBQESA-N 0 0 230.333 0.469 10 0 BCAERN CCS(=O)(=O)N1CC[C@](CO)(C(C)C)C1 ZINC000336005540 134048937 /nfs/dbraw/zinc/04/89/37/134048937.db2.gz OZVLHSCIQIYUJI-JTQLQIEISA-N 0 0 235.349 0.677 10 0 BCAERN CCS(=O)(=O)N1CC[C@@](CO)(C(C)C)C1 ZINC000336005541 134048938 /nfs/dbraw/zinc/04/89/38/134048938.db2.gz OZVLHSCIQIYUJI-SNVBAGLBSA-N 0 0 235.349 0.677 10 0 BCAERN CN1CCN(S(=O)(=O)CCC2(C)CC2)CC1 ZINC000336059337 134067643 /nfs/dbraw/zinc/06/76/43/134067643.db2.gz XKYNICKYZABDAE-UHFFFAOYSA-N 0 0 246.376 0.754 10 0 BCAERN O=C(N1C[C@H]2CCC[C@H]21)N1CCOCC1 ZINC000336125778 134093201 /nfs/dbraw/zinc/09/32/01/134093201.db2.gz GYYFLRGDQPPONB-NXEZZACHSA-N 0 0 210.277 0.923 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CCc3n[nH]nc3C2)no1 ZINC000170240669 134252161 /nfs/dbraw/zinc/25/21/61/134252161.db2.gz DZGWHQHTHWAVER-SSDOTTSWSA-N 0 0 247.258 0.845 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)NC1CCC(O)CC1 ZINC000171349044 134256620 /nfs/dbraw/zinc/25/66/20/134256620.db2.gz NCBSJJALXHGMSR-HORUIINNSA-N 0 0 241.287 0.215 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@H](C)C(=O)OC(C)C ZINC000173002752 134271710 /nfs/dbraw/zinc/27/17/10/134271710.db2.gz ZBISENBGBFBWJZ-NXEZZACHSA-N 0 0 245.319 0.973 10 0 BCAERN C[C@@H](CNC(=O)[C@@H](C)C1CC1)N1CCOCC1 ZINC000175239259 134286210 /nfs/dbraw/zinc/28/62/10/134286210.db2.gz XOYJQWDBDQXWOT-QWRGUYRKSA-N 0 0 240.347 0.869 10 0 BCAERN C[C@@H](C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000175285685 134286234 /nfs/dbraw/zinc/28/62/34/134286234.db2.gz ZQNYYIBILUBRRF-MWLCHTKSSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@H](CNC(=O)[C@@H](C)C1CC1)N1CCOCC1 ZINC000175239274 134286532 /nfs/dbraw/zinc/28/65/32/134286532.db2.gz XOYJQWDBDQXWOT-MNOVXSKESA-N 0 0 240.347 0.869 10 0 BCAERN Cn1ncnc1CN1CCC(c2cc[nH]n2)CC1 ZINC000177091924 134297367 /nfs/dbraw/zinc/29/73/67/134297367.db2.gz MNLTXVQVUABQSF-UHFFFAOYSA-N 0 0 246.318 0.918 10 0 BCAERN COC[C@H](C)CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000178157501 134306958 /nfs/dbraw/zinc/30/69/58/134306958.db2.gz FAZMQTREBDJJLS-OPRDCNLKSA-N 0 0 215.293 0.953 10 0 BCAERN Cc1cnc([C@@H](C)N[C@@H]2CCN(C)C2=O)o1 ZINC000220943854 134314773 /nfs/dbraw/zinc/31/47/73/134314773.db2.gz CBMINVOUKRJJBY-RKDXNWHRSA-N 0 0 223.276 0.864 10 0 BCAERN C[C@H]1CCN(C(=O)Cc2cc[nH]n2)C[C@@H]1O ZINC000221907123 134326602 /nfs/dbraw/zinc/32/66/02/134326602.db2.gz MTOLZNODXSIXFR-WPRPVWTQSA-N 0 0 223.276 0.182 10 0 BCAERN NC(=O)CONC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000180370904 134326903 /nfs/dbraw/zinc/32/69/03/134326903.db2.gz HYJQZSAMFZHWKW-UWVGGRQHSA-N 0 0 240.303 0.736 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H](C)SC[C@@H](O)CO ZINC000226242081 134362102 /nfs/dbraw/zinc/36/21/02/134362102.db2.gz QDJYANCOTUALAF-GUBZILKMSA-N 0 0 249.376 0.766 10 0 BCAERN CNC(=O)CC(=O)N[C@@H]1COc2ccccc21 ZINC000184301144 134362411 /nfs/dbraw/zinc/36/24/11/134362411.db2.gz KPOMNXGXRQILNA-SECBINFHSA-N 0 0 234.255 0.372 10 0 BCAERN CCc1nnc(CN[C@@H](C(=O)NC)C(C)C)[nH]1 ZINC000184624797 134366502 /nfs/dbraw/zinc/36/65/02/134366502.db2.gz QPNSYDUEHFEWCA-SNVBAGLBSA-N 0 0 239.323 0.227 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NC[C@@](C)(O)CO ZINC000226625364 134368181 /nfs/dbraw/zinc/36/81/81/134368181.db2.gz BCOTUOHEXFDMJS-FXPVBKGRSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@H](CO)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000227939633 134399286 /nfs/dbraw/zinc/39/92/86/134399286.db2.gz JTHWDBSFTTXULO-IWSPIJDZSA-N 0 0 201.266 0.393 10 0 BCAERN COCCOCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000150860918 134457234 /nfs/dbraw/zinc/45/72/34/134457234.db2.gz DBBBGGIONPGXCW-UWVGGRQHSA-N 0 0 231.292 0.333 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCCCS(N)(=O)=O ZINC000230170587 134486693 /nfs/dbraw/zinc/48/66/93/134486693.db2.gz OTRHKGQHASFDJH-BDAKNGLRSA-N 0 0 248.348 0.217 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCC[C@H](O)C1 ZINC000188305365 134505975 /nfs/dbraw/zinc/50/59/75/134505975.db2.gz YUIWVVZVOPISCU-DCAQKATOSA-N 0 0 227.304 0.785 10 0 BCAERN O=C(NCCCF)N[C@H]1CCc2ncnn2C1 ZINC000152757982 134516693 /nfs/dbraw/zinc/51/66/93/134516693.db2.gz MVGDLFRCEBMLFO-QMMMGPOBSA-N 0 0 241.270 0.252 10 0 BCAERN CC(C)CCNC(=O)N1CCCNC(=O)[C@@H]1C ZINC000190095217 134555773 /nfs/dbraw/zinc/55/57/73/134555773.db2.gz OZMDHRFUUNTHHM-JTQLQIEISA-N 0 0 241.335 0.953 10 0 BCAERN COCCOCC(=O)NC[C@H]1CCCC[C@@H]1O ZINC000085982625 134560800 /nfs/dbraw/zinc/56/08/00/134560800.db2.gz SXYHCLYNLNYBQH-MNOVXSKESA-N 0 0 245.319 0.317 10 0 BCAERN Cc1noc(NC(=O)[C@H]2CC[C@H](C)O2)n1 ZINC000133929509 134695135 /nfs/dbraw/zinc/69/51/35/134695135.db2.gz FBOFHBRAMAIZRM-CAHLUQPWSA-N 0 0 211.221 0.884 10 0 BCAERN CC(C)(C)CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000136307245 134771511 /nfs/dbraw/zinc/77/15/11/134771511.db2.gz AKOUCTCPRRRFOS-QMMMGPOBSA-N 0 0 212.293 0.675 10 0 BCAERN Cc1ccnc(NC[C@H](C)[S@@](C)=O)n1 ZINC000159864368 134792652 /nfs/dbraw/zinc/79/26/52/134792652.db2.gz YVNSYIQFJWZIGY-RTHLEPHNSA-N 0 0 213.306 0.964 10 0 BCAERN O=S(=O)(c1ccc(O)cc1)N1CC[C@H](O)C1 ZINC000061712823 134801835 /nfs/dbraw/zinc/80/18/35/134801835.db2.gz QEGWUTSKGCJCBJ-VIFPVBQESA-N 0 0 243.284 0.148 10 0 BCAERN CCN(C)C(=O)N[C@@H]1C[C@@H](O)C1(C)C ZINC000168379062 134875265 /nfs/dbraw/zinc/87/52/65/134875265.db2.gz HWBRSZISSAFTFX-HTQZYQBOSA-N 0 0 200.282 0.807 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@@H]1CCCO[C@H]1C ZINC000190399888 134948380 /nfs/dbraw/zinc/94/83/80/134948380.db2.gz HXIOWIJPYLTLHE-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN CCCCS(=O)(=O)Cc1nnnn1C(C)C ZINC000195426250 134962248 /nfs/dbraw/zinc/96/22/48/134962248.db2.gz UKTZVLAYTTYIAQ-UHFFFAOYSA-N 0 0 246.336 0.969 10 0 BCAERN CC(C)[C@@H]1C[C@H]1C(=O)NC[C@H]1CN(C)CCO1 ZINC000249278768 135027727 /nfs/dbraw/zinc/02/77/27/135027727.db2.gz FJBZFIXYCQYIDM-SDDRHHMPSA-N 0 0 240.347 0.725 10 0 BCAERN CCn1cc([C@@H]2CN(C[C@H](C)O)CCO2)cn1 ZINC000249632761 135042370 /nfs/dbraw/zinc/04/23/70/135042370.db2.gz VSNFCEONNQXBJD-JQWIXIFHSA-N 0 0 239.319 0.657 10 0 BCAERN CO[C@H](C)C(=O)N1CCN2CCCC[C@H]2C1 ZINC000250243920 135050890 /nfs/dbraw/zinc/05/08/90/135050890.db2.gz VIAMWJJSWNTKRL-MNOVXSKESA-N 0 0 226.320 0.718 10 0 BCAERN COC(=O)[C@@H](SC[C@@H](O)CO)C1CC1 ZINC000086658909 135091569 /nfs/dbraw/zinc/09/15/69/135091569.db2.gz SBELRWCDMHFMKL-YUMQZZPRSA-N 0 0 220.290 0.024 10 0 BCAERN CCOC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086658948 135091792 /nfs/dbraw/zinc/09/17/92/135091792.db2.gz CERNGIVQDMRXQS-RNFRBKRXSA-N 0 0 208.279 0.024 10 0 BCAERN Cc1cc(NC(=O)CSC[C@H](O)CO)on1 ZINC000086660662 135092230 /nfs/dbraw/zinc/09/22/30/135092230.db2.gz SJIZTNDQHTZLLB-SSDOTTSWSA-N 0 0 246.288 0.008 10 0 BCAERN CC(C)[C@@H](C)NC(=O)CSC[C@@H](O)CO ZINC000086660288 135092834 /nfs/dbraw/zinc/09/28/34/135092834.db2.gz BDIITTMNNZUXCH-BDAKNGLRSA-N 0 0 235.349 0.234 10 0 BCAERN CCCCNC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000086660352 135092920 /nfs/dbraw/zinc/09/29/20/135092920.db2.gz NIBZBAQZFSRZDA-BDAKNGLRSA-N 0 0 235.349 0.378 10 0 BCAERN CC(C)CCNC(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660925 135093468 /nfs/dbraw/zinc/09/34/68/135093468.db2.gz IGVKPSTXUPRKMF-NXEZZACHSA-N 0 0 249.376 0.624 10 0 BCAERN CC(C)Cc1noc(CSC[C@@H](O)CO)n1 ZINC000086660703 135093613 /nfs/dbraw/zinc/09/36/13/135093613.db2.gz COIQDHSIDGONMD-QMMMGPOBSA-N 0 0 246.332 0.855 10 0 BCAERN OC[C@@H]1CN(C[C@H]2CCCCO2)CCO1 ZINC000086831593 135097502 /nfs/dbraw/zinc/09/75/02/135097502.db2.gz XWKQMIRTKBCHEP-MNOVXSKESA-N 0 0 215.293 0.249 10 0 BCAERN CC(C)OCCN1CCO[C@@H](CO)C1 ZINC000086831709 135097520 /nfs/dbraw/zinc/09/75/20/135097520.db2.gz FEJOXLNZVFLVMP-SNVBAGLBSA-N 0 0 203.282 0.105 10 0 BCAERN COC(=O)[C@@H](C)CN1CCCC[C@H]1C(=O)OC ZINC000252893416 135115840 /nfs/dbraw/zinc/11/58/40/135115840.db2.gz QMVCSDUSKZXOKC-UWVGGRQHSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H]1CN(Cc2noc(CN)n2)CCS1 ZINC000261538765 135176922 /nfs/dbraw/zinc/17/69/22/135176922.db2.gz ZFUAZNDXSMGQCR-SSDOTTSWSA-N 0 0 228.321 0.466 10 0 BCAERN CC[C@H]1CO[C@@H](C)CN1Cc1noc(CN)n1 ZINC000261542199 135182794 /nfs/dbraw/zinc/18/27/94/135182794.db2.gz NRWNMUOSCDFULB-IUCAKERBSA-N 0 0 240.307 0.528 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCNCC1(F)F ZINC000261550855 135189948 /nfs/dbraw/zinc/18/99/48/135189948.db2.gz PTTIEKYTNNIQDF-CSMHCCOUSA-N 0 0 218.247 0.756 10 0 BCAERN O=C(NCC1CCC1)[C@H]1CC(F)(F)CN1 ZINC000261559709 135200011 /nfs/dbraw/zinc/20/00/11/135200011.db2.gz ZGMDDVVSDUGWRF-MRVPVSSYSA-N 0 0 218.247 0.900 10 0 BCAERN C[C@@H]1C[C@H]1CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000261559398 135200156 /nfs/dbraw/zinc/20/01/56/135200156.db2.gz ZARSTNDZHRFJRY-GJMOJQLCSA-N 0 0 218.247 0.756 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@H](N)C(F)(F)F ZINC000261560559 135201045 /nfs/dbraw/zinc/20/10/45/135201045.db2.gz AATRHZXHRZUIDQ-JKUQZMGJSA-N 0 0 226.198 0.170 10 0 BCAERN CO[C@H](C)C(=O)N(C)CC1CC(O)C1 ZINC000163870601 135209916 /nfs/dbraw/zinc/20/99/16/135209916.db2.gz QJTCLJNAEWLXAM-AFPNSQJFSA-N 0 0 201.266 0.251 10 0 BCAERN Cc1cccc([C@@H](C)NS(N)(=O)=O)c1 ZINC000163941633 135211338 /nfs/dbraw/zinc/21/13/38/135211338.db2.gz RYKOJUPERDEOFF-MRVPVSSYSA-N 0 0 214.290 0.849 10 0 BCAERN Cc1nnc(CN2CC(O)(C3CC3)C2)o1 ZINC000084376978 135214548 /nfs/dbraw/zinc/21/45/48/135214548.db2.gz UZUDXJLWWXLBOR-UHFFFAOYSA-N 0 0 209.249 0.335 10 0 BCAERN N[C@@H](C(=O)N[C@@H]1CCCOC1)C(F)(F)F ZINC000261578564 135219716 /nfs/dbraw/zinc/21/97/16/135219716.db2.gz LQXHLRZLZAWXEB-RITPCOANSA-N 0 0 226.198 0.171 10 0 BCAERN C[C@H]1CCN(Cc2noc(CN)n2)[C@H]1C ZINC000261597513 135236522 /nfs/dbraw/zinc/23/65/22/135236522.db2.gz ZDVJOQYSSFMJND-YUMQZZPRSA-N 0 0 210.281 0.759 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261805726 135254222 /nfs/dbraw/zinc/25/42/22/135254222.db2.gz OLOVULMNRNLKBD-CKYFFXLPSA-N 0 0 240.347 0.855 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC(C1CC1)C1CC1 ZINC000261845367 135257136 /nfs/dbraw/zinc/25/71/36/135257136.db2.gz AUCKSNHMDXBRMP-KCJUWKMLSA-N 0 0 238.331 0.668 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCC(F)(F)F ZINC000261888049 135259592 /nfs/dbraw/zinc/25/95/92/135259592.db2.gz GDJXKVUWAIHQPD-RQJHMYQMSA-N 0 0 240.225 0.432 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC1C(C)(C)C1(C)C ZINC000262034923 135274469 /nfs/dbraw/zinc/27/44/69/135274469.db2.gz XVINJFHSSKIULG-BDAKNGLRSA-N 0 0 240.347 0.914 10 0 BCAERN CC(C)n1ccnc1CN1C[C@@H](O)C[C@@H]1CO ZINC000342571965 135290887 /nfs/dbraw/zinc/29/08/87/135290887.db2.gz FRNARKGXAFLYIK-MNOVXSKESA-N 0 0 239.319 0.392 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@](C)(O)C1CC1 ZINC000342585621 135292489 /nfs/dbraw/zinc/29/24/89/135292489.db2.gz MDKMZWDOWIMNFH-JVUFJMBOSA-N 0 0 213.277 0.441 10 0 BCAERN CSC(C)(C)CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000262378468 135297364 /nfs/dbraw/zinc/29/73/64/135297364.db2.gz WVFNFOUBXIEIKZ-BDAKNGLRSA-N 0 0 246.376 0.621 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@H]1CCCOC1 ZINC000084453017 135310734 /nfs/dbraw/zinc/31/07/34/135310734.db2.gz HOHYHHVSAYIWKL-YVNMAJEFSA-N 0 0 227.304 0.642 10 0 BCAERN O=C(NC[C@H]1CCCOC1)[C@H]1CC(F)(F)CN1 ZINC000262913066 135322949 /nfs/dbraw/zinc/32/29/49/135322949.db2.gz FXPGNKXPZGWMOQ-RKDXNWHRSA-N 0 0 248.273 0.526 10 0 BCAERN O=C(NC[C@@H]1CCCOC1)[C@@H]1CC(F)(F)CN1 ZINC000262913054 135323529 /nfs/dbraw/zinc/32/35/29/135323529.db2.gz FXPGNKXPZGWMOQ-IUCAKERBSA-N 0 0 248.273 0.526 10 0 BCAERN O=C(N[C@H]1CCCOCC1)[C@H]1CC(F)(F)CN1 ZINC000262972111 135325321 /nfs/dbraw/zinc/32/53/21/135325321.db2.gz LYRQWQUOIPIJCB-DTWKUNHWSA-N 0 0 248.273 0.669 10 0 BCAERN Cc1ocnc1CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000263215119 135340411 /nfs/dbraw/zinc/34/04/11/135340411.db2.gz KVBXGFHJNXBPDT-ZETCQYMHSA-N 0 0 245.229 0.596 10 0 BCAERN O=C(N[C@@H]1CCCOC1)[C@@H]1CC(F)(F)CN1 ZINC000263279493 135344276 /nfs/dbraw/zinc/34/42/76/135344276.db2.gz UBAUIZQZPVGWKZ-SFYZADRCSA-N 0 0 234.246 0.279 10 0 BCAERN COCC(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000343120524 135358396 /nfs/dbraw/zinc/35/83/96/135358396.db2.gz DIAFPXGHEAUCCY-ILWJIGKKSA-N 0 0 215.293 0.953 10 0 BCAERN C[C@@H]1CC[C@@H](CN2CCO[C@H](CO)C2)O1 ZINC000299996408 135383598 /nfs/dbraw/zinc/38/35/98/135383598.db2.gz RGZFZXIUAVXQGK-VWYCJHECSA-N 0 0 215.293 0.247 10 0 BCAERN CCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000074773134 135390117 /nfs/dbraw/zinc/39/01/17/135390117.db2.gz ATYZDDZADGPWDH-SECBINFHSA-N 0 0 200.282 0.233 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)NC1(CO)CCC1 ZINC000334411779 135395406 /nfs/dbraw/zinc/39/54/06/135395406.db2.gz LKEXTLDCNYWOAR-IUCAKERBSA-N 0 0 228.292 0.378 10 0 BCAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)C(C)(C)C ZINC000334205721 135399066 /nfs/dbraw/zinc/39/90/66/135399066.db2.gz VCASUONVZJTMPJ-ZJUUUORDSA-N 0 0 229.320 0.888 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)NC1CCC1 ZINC000334390920 135399551 /nfs/dbraw/zinc/39/95/51/135399551.db2.gz ULFMIKHVQIIKRE-CBAPKCEASA-N 0 0 225.292 0.505 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)N1CCCC1 ZINC000334607792 135401609 /nfs/dbraw/zinc/40/16/09/135401609.db2.gz ROPIOLZDTFPBFQ-DTWKUNHWSA-N 0 0 225.292 0.459 10 0 BCAERN CC(C)OCC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000335098088 135409089 /nfs/dbraw/zinc/40/90/89/135409089.db2.gz PLSQMPCVLMFNQW-ZJUUUORDSA-N 0 0 215.293 0.641 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1COCCN1)c1ccccc1 ZINC000088371889 135519945 /nfs/dbraw/zinc/51/99/45/135519945.db2.gz RLZBXYCYDUFBMG-YPMHNXCESA-N 0 0 248.326 0.895 10 0 BCAERN CCC[C@H](C)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000091781973 135564975 /nfs/dbraw/zinc/56/49/75/135564975.db2.gz XZAMSNAEKQOJBQ-UWVGGRQHSA-N 0 0 242.319 0.525 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N(C)CC(C)(CO)CO ZINC000345156212 135884720 /nfs/dbraw/zinc/88/47/20/135884720.db2.gz VXVWCGALZOWENS-MNOVXSKESA-N 0 0 243.347 0.872 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCSCC2)C[C@H]1CO ZINC000335282915 136000427 /nfs/dbraw/zinc/00/04/27/136000427.db2.gz WRRYKXSDXLZSAI-ZJUUUORDSA-N 0 0 244.360 0.715 10 0 BCAERN O=C(N1C[C@H](F)C[C@@H]1CO)N1CCSCC1 ZINC000335311742 136030171 /nfs/dbraw/zinc/03/01/71/136030171.db2.gz DUMPCHRVTAGZIT-RKDXNWHRSA-N 0 0 248.323 0.560 10 0 BCAERN CC(C)N(C)C(=O)N1CCC(O)CC1 ZINC000335383794 136088099 /nfs/dbraw/zinc/08/80/99/136088099.db2.gz UXCJZFXTHHDUFI-UHFFFAOYSA-N 0 0 200.282 0.903 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)Cc2ccn(C)n2)C1 ZINC000335553685 136098946 /nfs/dbraw/zinc/09/89/46/136098946.db2.gz PBSKFRBOAREMFN-MWLCHTKSSA-N 0 0 237.303 0.192 10 0 BCAERN Cc1ccn(C)c1C(=O)N1C[C@@H](F)C[C@H]1CO ZINC000335583484 136101369 /nfs/dbraw/zinc/10/13/69/136101369.db2.gz ZMMQWTGOQMSBHN-UWVGGRQHSA-N 0 0 240.278 0.878 10 0 BCAERN CCN(C)C(=O)C[N@@H+]1CCC[C@H](O)[C@H]1C ZINC000335595254 136104624 /nfs/dbraw/zinc/10/46/24/136104624.db2.gz AOWZRSBVEPSYFT-ZJUUUORDSA-N 0 0 214.309 0.310 10 0 BCAERN C[C@H](O)CN(C)S(=O)(=O)c1ccc(O)cc1 ZINC000051840609 322852199 /nfs/dbraw/zinc/85/21/99/322852199.db2.gz QNQAZZVSTZHGBN-QMMMGPOBSA-N 0 0 245.300 0.394 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCSCCCO)O1 ZINC000161477703 397734378 /nfs/dbraw/zinc/73/43/78/397734378.db2.gz WMRCDHAYVCSZSQ-NXEZZACHSA-N 0 0 247.360 0.786 10 0 BCAERN C[C@H](CO)NC(=O)C(C)(C)Br ZINC000062153028 397734815 /nfs/dbraw/zinc/73/48/15/397734815.db2.gz XJFFUIIYEPJEGI-RXMQYKEDSA-N 0 0 224.098 0.657 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000103393141 397779158 /nfs/dbraw/zinc/77/91/58/397779158.db2.gz DTNHKGTWWLKWFA-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN COc1cc(C(N)=O)nn1-c1ccccc1 ZINC000169344134 397811495 /nfs/dbraw/zinc/81/14/95/397811495.db2.gz OZNHVZXXQWVIER-UHFFFAOYSA-N 0 0 217.228 0.980 10 0 BCAERN CO[C@H]1CNc2ccccc2N1S(C)(=O)=O ZINC000616686248 397927432 /nfs/dbraw/zinc/92/74/32/397927432.db2.gz YIXFQUICWQWFGE-JTQLQIEISA-N 0 0 242.300 0.851 10 0 BCAERN NC(=O)c1ccnc(OC(F)(F)F)c1O ZINC000238631407 397938401 /nfs/dbraw/zinc/93/84/01/397938401.db2.gz AXNQRUKQXBJERI-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN Cc1nn(C[C@@H](O)CO)cc1Br ZINC000306618048 397941533 /nfs/dbraw/zinc/94/15/33/397941533.db2.gz RRZNQYOQFXLUPE-ZCFIWIBFSA-N 0 0 235.081 0.307 10 0 BCAERN C[C@@H](c1nccc(F)n1)S(C)(=O)=O ZINC000575461891 397943238 /nfs/dbraw/zinc/94/32/38/397943238.db2.gz PMTYSYXZTOQKEZ-YFKPBYRVSA-N 0 0 204.226 0.721 10 0 BCAERN O=C1NC(=O)[C@]2(CC(=O)c3ccccc32)N1 ZINC000196052446 397948571 /nfs/dbraw/zinc/94/85/71/397948571.db2.gz BCORIAMJYXYJLN-LLVKDONJSA-N 0 0 216.196 0.308 10 0 BCAERN Cn1nc(Br)cc1[C@@H](N)C[NH3+] ZINC000575465734 397949752 /nfs/dbraw/zinc/94/97/52/397949752.db2.gz NHOFSKRVNKRKEN-BYPYZUCNSA-N 0 0 219.086 0.141 10 0 BCAERN CSCC(=O)N1CC[C@H](CCO)C1 ZINC000162959026 397960189 /nfs/dbraw/zinc/96/01/89/397960189.db2.gz KAWVSXLWDDAADY-MRVPVSSYSA-N 0 0 203.307 0.580 10 0 BCAERN CCCc1cc(NC(=O)[C@@H]2CNC(=O)C2)n[nH]1 ZINC000110849202 397905303 /nfs/dbraw/zinc/90/53/03/397905303.db2.gz PNHXVJNPRSPTFZ-ZETCQYMHSA-N 0 0 236.275 0.437 10 0 BCAERN O=C1NCC[C@@H]1n1cc(Br)cn1 ZINC000575462814 397964300 /nfs/dbraw/zinc/96/43/00/397964300.db2.gz CGTBZLARFPNAJZ-LURJTMIESA-N 0 0 230.065 0.707 10 0 BCAERN C[C@@H](C(=O)[O-])[NH+]1CCC(C(N)=S)CC1 ZINC000070664041 397991171 /nfs/dbraw/zinc/99/11/71/397991171.db2.gz PDNUZDIDZJLIHS-LURJTMIESA-N 0 0 216.306 0.458 10 0 BCAERN CCn1ncc(N(C)N)c(Br)c1=O ZINC000575597745 398016869 /nfs/dbraw/zinc/01/68/69/398016869.db2.gz VVHMRVKPWMGDBQ-UHFFFAOYSA-N 0 0 247.096 0.336 10 0 BCAERN COC(=O)Cc1cc(N)cc(OC)c1[N+](=O)[O-] ZINC000575638437 398037726 /nfs/dbraw/zinc/03/77/26/398037726.db2.gz AIYWJTMGGCPYEI-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN C[C@@H]1CCC[C@@H](CNC(=S)NN)O1 ZINC000575509895 397970709 /nfs/dbraw/zinc/97/07/09/397970709.db2.gz QNXWUADTYXNGQY-RQJHMYQMSA-N 0 0 203.311 0.282 10 0 BCAERN COC1(CCNC(=O)[C@@H]2CNC(=O)C2)CCC1 ZINC000383835641 398041931 /nfs/dbraw/zinc/04/19/31/398041931.db2.gz JPMOOXZGEJNWQB-VIFPVBQESA-N 0 0 240.303 0.198 10 0 BCAERN Cc1ncc(C(=O)[C@@]2(N)CCOC2)n1C ZINC000307120544 397981470 /nfs/dbraw/zinc/98/14/70/397981470.db2.gz HUJNFGKDUDAZLV-SNVBAGLBSA-N 0 0 209.249 0.029 10 0 BCAERN CO[C@@H]1CCC[C@@H]1[C@]1(C(=O)[O-])CC[NH2+]C1 ZINC000307120617 397981759 /nfs/dbraw/zinc/98/17/59/397981759.db2.gz IVSAQUKPGKLFAN-NGZCFLSTSA-N 0 0 213.277 0.866 10 0 BCAERN O=Cc1sc(N2CC(O)C2)nc1Cl ZINC000307131845 397987686 /nfs/dbraw/zinc/98/76/86/397987686.db2.gz GPZCJQJWCIPPEG-UHFFFAOYSA-N 0 0 218.665 0.790 10 0 BCAERN CO[C@H](C)c1nsc(=N[C@@H]2CC[NH2+]C2)[n-]1 ZINC000389357825 398077306 /nfs/dbraw/zinc/07/73/06/398077306.db2.gz MMINRTFVNUPTAN-RNFRBKRXSA-N 0 0 228.321 0.441 10 0 BCAERN O=S1(=O)c2ccccc2[C@@H]2COCCN21 ZINC000584613908 398077846 /nfs/dbraw/zinc/07/78/46/398077846.db2.gz NFXBIFGGWYMBTD-VIFPVBQESA-N 0 0 225.269 0.762 10 0 BCAERN COC(=O)/C=C(\Cl)c1nnc(C)nn1 ZINC000584658121 398081926 /nfs/dbraw/zinc/08/19/26/398081926.db2.gz NNJOCNRJWHONFO-HYXAFXHYSA-N 0 0 214.612 0.328 10 0 BCAERN CC(C)(C)OC(=O)NCCN1CC2(COC2)C1 ZINC000214464414 398103456 /nfs/dbraw/zinc/10/34/56/398103456.db2.gz ZRCFEOGZVNDJGT-UHFFFAOYSA-N 0 0 242.319 0.843 10 0 BCAERN CCn1ncnc1CN1CCC[C@H](O)[C@@H]1C ZINC000384759565 398104966 /nfs/dbraw/zinc/10/49/66/398104966.db2.gz AGNNITSUMAIYKO-UWVGGRQHSA-N 0 0 224.308 0.643 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000236931738 398118169 /nfs/dbraw/zinc/11/81/69/398118169.db2.gz ONNSLZXPAJFSKJ-HRDYMLBCSA-N 0 0 214.334 0.954 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1Cc1ncnn1C ZINC000384983871 398121652 /nfs/dbraw/zinc/12/16/52/398121652.db2.gz ZLDGTCIDYXVKIA-BDAKNGLRSA-N 0 0 210.281 0.160 10 0 BCAERN CC[C@H](C)[C@@H]1NC(=O)[C@@H](C(C)C)NC1=O ZINC000013416185 171381538 /nfs/dbraw/zinc/38/15/38/171381538.db2.gz XIQXUFYJMBDYSU-YIZRAAEISA-N 0 0 212.293 0.672 10 0 BCAERN CC(C)NC(=O)CNc1ccc(C(N)=O)cc1 ZINC000020046889 167060522 /nfs/dbraw/zinc/06/05/22/167060522.db2.gz APGHRZKHSPEBGN-UHFFFAOYSA-N 0 0 235.287 0.722 10 0 BCAERN C[C@H](O)[C@@H](N)C(=O)OC1CCCCC1 ZINC000048632109 177006925 /nfs/dbraw/zinc/00/69/25/177006925.db2.gz MTGNXPWTAIYCPV-IONNQARKSA-N 0 0 201.266 0.570 10 0 BCAERN CC(C)OCC(=O)N1CC[C@@H](CCO)C1 ZINC000126899586 167181821 /nfs/dbraw/zinc/18/18/21/167181821.db2.gz XHGFPCAPVYNHLI-JTQLQIEISA-N 0 0 215.293 0.642 10 0 BCAERN CCc1cnc(CSC[C@H](O)CO)o1 ZINC000530907367 322898254 /nfs/dbraw/zinc/89/82/54/322898254.db2.gz ZISIOBJKFGNQQA-SSDOTTSWSA-N 0 0 217.290 0.823 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000393497930 487575160 /nfs/dbraw/zinc/57/51/60/487575160.db2.gz IQJIFEXQXRDUFR-RYPBNFRJSA-N 0 0 210.277 0.426 10 0 BCAERN CC(C)OC[C@H](O)CN1CC(n2cccn2)C1 ZINC000368665797 167268406 /nfs/dbraw/zinc/26/84/06/167268406.db2.gz BFEVFNAERYFXMZ-GFCCVEGCSA-N 0 0 239.319 0.526 10 0 BCAERN CN1C[C@@H](CNC(=O)NCC(C)(C)C)CC1=O ZINC000074904929 487590602 /nfs/dbraw/zinc/59/06/02/487590602.db2.gz BGWLVTISYZOIRP-SECBINFHSA-N 0 0 241.335 0.810 10 0 BCAERN COC(C)(C)CN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000404187941 322914711 /nfs/dbraw/zinc/91/47/11/322914711.db2.gz CVIBXJGUPQTNDU-MRVPVSSYSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@]1(C(=O)N[C@H]2CCC[C@H](O)C2)CCOC1 ZINC000680424686 487591499 /nfs/dbraw/zinc/59/14/99/487591499.db2.gz BADYXYGEQWZZIE-NHCYSSNCSA-N 0 0 227.304 0.833 10 0 BCAERN CN1C[C@H](CNC(=O)NC(C)(C)C)CC1=O ZINC000074904924 487591176 /nfs/dbraw/zinc/59/11/76/487591176.db2.gz XFLZDIWBNWVMMF-QMMMGPOBSA-N 0 0 227.308 0.562 10 0 BCAERN CC(C)S(=O)(=O)Nc1ccc(N)nc1 ZINC000037657729 167319881 /nfs/dbraw/zinc/31/98/81/167319881.db2.gz OHHGYWZCILIAFL-UHFFFAOYSA-N 0 0 215.278 0.814 10 0 BCAERN CC(C)S(=O)(=O)N1CCN2C(=O)CC[C@H]2C1 ZINC000040848910 167319998 /nfs/dbraw/zinc/31/99/98/167319998.db2.gz HJSZPMUUGJDPPW-VIFPVBQESA-N 0 0 246.332 0.031 10 0 BCAERN CCC[C@H](C)NC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000671523075 487608044 /nfs/dbraw/zinc/60/80/44/487608044.db2.gz JDRKSWYVJMXKGJ-DCAQKATOSA-N 0 0 244.335 0.966 10 0 BCAERN COC[C@@H](C)C(=O)NC1CCOCC1 ZINC000103382909 487610886 /nfs/dbraw/zinc/61/08/86/487610886.db2.gz UNBOFWODXUSTHQ-MRVPVSSYSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@H]1OCC[C@@H]1CNC(=O)C(C)(C)O ZINC000235626876 410053057 /nfs/dbraw/zinc/05/30/57/410053057.db2.gz ANNUKPKCNJZFSG-HTQZYQBOSA-N 0 0 201.266 0.299 10 0 BCAERN CCC[C@@H](NC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133335108 410300211 /nfs/dbraw/zinc/30/02/11/410300211.db2.gz VGMNRIONFUVBNU-SKDRFNHKSA-N 0 0 242.319 0.888 10 0 BCAERN CCN(CC)C(=O)CN(C)c1ccc(N)cn1 ZINC000042517500 169747339 /nfs/dbraw/zinc/74/73/39/169747339.db2.gz NCIMHKURALBPPI-UHFFFAOYSA-N 0 0 236.319 0.968 10 0 BCAERN CCN(CC)C(=O)Cn1cc(N)ccc1=O ZINC000019271036 169751451 /nfs/dbraw/zinc/75/14/51/169751451.db2.gz ZASDFCPTAPWIJG-UHFFFAOYSA-N 0 0 223.276 0.299 10 0 BCAERN C[C@]1(C(=O)N[C@H]2CCC[C@H](O)C2)CCCO1 ZINC000674779843 487617501 /nfs/dbraw/zinc/61/75/01/487617501.db2.gz BURKDQLZKKXAJZ-JBLDHEPKSA-N 0 0 227.304 0.975 10 0 BCAERN CC(C)(C)NC(=O)O[C@H]1CCC(=O)NC1 ZINC000216131155 166624514 /nfs/dbraw/zinc/62/45/14/166624514.db2.gz NFLUNXRRZDOLAW-ZETCQYMHSA-N 0 0 214.265 0.790 10 0 BCAERN CC(C)(C)OC(=O)N1CCC[C@H](NN)C1 ZINC000041702124 166648208 /nfs/dbraw/zinc/64/82/08/166648208.db2.gz CEZFVNQLHGIYJN-QMMMGPOBSA-N 0 0 215.297 0.849 10 0 BCAERN CC(C)CN(CC(C)C)S(N)(=O)=O ZINC000013488086 166950120 /nfs/dbraw/zinc/95/01/20/166950120.db2.gz UEJUDXAOVYNHFC-UHFFFAOYSA-N 0 0 208.327 0.804 10 0 BCAERN CC(C)Cn1cc2[nH]c(N)ncc-2c1=O ZINC000046087136 166977967 /nfs/dbraw/zinc/97/79/67/166977967.db2.gz DHJDQOUXJCVLPU-UHFFFAOYSA-N 0 0 206.249 0.671 10 0 BCAERN CC(C)C[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037965584 167013101 /nfs/dbraw/zinc/01/31/01/167013101.db2.gz SPOZPHPLQXOQNY-LBPRGKRZSA-N 0 0 226.320 0.781 10 0 BCAERN CC(C)C[NH2+][C@]1(C(N)=O)CCSC1 ZINC000037946084 167015603 /nfs/dbraw/zinc/01/56/03/167015603.db2.gz ANTSGIMJTZIARY-SECBINFHSA-N 0 0 202.323 0.593 10 0 BCAERN CC(C)NC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000041363442 167053598 /nfs/dbraw/zinc/05/35/98/167053598.db2.gz HYXMOCWQNWHASP-UWVGGRQHSA-N 0 0 214.309 0.620 10 0 BCAERN CC(C)NC(=O)NC[C@H]1Cn2ccnc2CO1 ZINC000096269277 167073734 /nfs/dbraw/zinc/07/37/34/167073734.db2.gz NUMVYPIFFLCBEZ-VIFPVBQESA-N 0 0 238.291 0.490 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000336561633 167075927 /nfs/dbraw/zinc/07/59/27/167075927.db2.gz KBSAJYURZCWYBN-HTQZYQBOSA-N 0 0 213.281 0.361 10 0 BCAERN CC(C)NS(=O)(=O)c1ccc(O)c(N)c1 ZINC000005314709 167130195 /nfs/dbraw/zinc/13/01/95/167130195.db2.gz FTKHOHJWUYHTPW-UHFFFAOYSA-N 0 0 230.289 0.661 10 0 BCAERN CC(C)Nc1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934009 167143601 /nfs/dbraw/zinc/14/36/01/167143601.db2.gz OGSGBBOETCASDD-UHFFFAOYSA-N 0 0 229.305 0.737 10 0 BCAERN CC(C)Nc1cc(C(N)=O)cc(C(N)=O)c1 ZINC000020185865 167145762 /nfs/dbraw/zinc/14/57/62/167145762.db2.gz WUTRCTAFKSHBIR-UHFFFAOYSA-N 0 0 221.260 0.705 10 0 BCAERN CC(C)Oc1cc(O)ccc1S(N)(=O)=O ZINC000095710670 167288197 /nfs/dbraw/zinc/28/81/97/167288197.db2.gz GZADTWVDOCXMGR-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)Oc1ccc(CNn2nnnc2N)cc1 ZINC000026482426 167295160 /nfs/dbraw/zinc/29/51/60/167295160.db2.gz HDNFEKHKMJDVJA-UHFFFAOYSA-N 0 0 248.290 0.786 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000036697053 167344615 /nfs/dbraw/zinc/34/46/15/167344615.db2.gz DKLJXBMYOLVUBQ-IUCAKERBSA-N 0 0 228.292 0.293 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)Cn1cc(N)cn1 ZINC000036786363 167363560 /nfs/dbraw/zinc/36/35/60/167363560.db2.gz KMYOVUNOWBNADM-SECBINFHSA-N 0 0 224.308 0.968 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1ccc(N)nc1 ZINC000050650863 167383674 /nfs/dbraw/zinc/38/36/74/167383674.db2.gz UESPPFWLRLFLJS-MRVPVSSYSA-N 0 0 243.332 0.987 10 0 BCAERN CC(C)[C@@H](CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-])[NH+](C)C ZINC000037792143 167398129 /nfs/dbraw/zinc/39/81/29/167398129.db2.gz WRFHWAKFGMOKHV-KXUCPTDWSA-N 0 0 242.319 0.410 10 0 BCAERN CC(C)[C@@H](CNC(=O)CC(=O)[O-])[NH+]1CCCC1 ZINC000050917825 167398792 /nfs/dbraw/zinc/39/87/92/167398792.db2.gz JYCSJQWSCSRXHG-SNVBAGLBSA-N 0 0 242.319 0.698 10 0 BCAERN CC(C)[C@@H](CNC(=O)[C@H]1C[C@@H]1C(=O)[O-])[NH+](C)C ZINC000037792145 167399574 /nfs/dbraw/zinc/39/95/74/167399574.db2.gz WRFHWAKFGMOKHV-LPEHRKFASA-N 0 0 242.319 0.410 10 0 BCAERN CC(C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000042164457 167413235 /nfs/dbraw/zinc/41/32/35/167413235.db2.gz LDCBODOWWXYIDF-PSASIEDQSA-N 0 0 228.292 0.435 10 0 BCAERN CC(C)[C@@H](NC(=O)C1CC1)C(N)=S ZINC000057490734 167425252 /nfs/dbraw/zinc/42/52/52/167425252.db2.gz AVHUMOOHWUDRLK-SSDOTTSWSA-N 0 0 200.307 0.823 10 0 BCAERN C[C@@H](NC(=O)CNC(N)=O)c1cccs1 ZINC000058137539 411127719 /nfs/dbraw/zinc/12/77/19/411127719.db2.gz FWWQJKHIOGJHCH-ZCFIWIBFSA-N 0 0 227.289 0.594 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@H]1CCC[C@H](O)C1 ZINC000300359378 411118365 /nfs/dbraw/zinc/11/83/65/411118365.db2.gz OWSGPQZVOFLYFJ-AEJSXWLSSA-N 0 0 228.292 0.378 10 0 BCAERN COc1c(N)ncnc1N[C@@H]1CCC[C@@H](O)C1 ZINC000656109859 411180508 /nfs/dbraw/zinc/18/05/08/411180508.db2.gz KFJRACMOXWDDJX-HTQZYQBOSA-N 0 0 238.291 0.783 10 0 BCAERN CCC[C@@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000128981833 411194671 /nfs/dbraw/zinc/19/46/71/411194671.db2.gz DLFOFWIBXPNNOC-DTWKUNHWSA-N 0 0 230.308 0.729 10 0 BCAERN Nc1ccc(C(=O)N2CCn3ccnc3C2)cn1 ZINC000062330582 411203079 /nfs/dbraw/zinc/20/30/79/411203079.db2.gz WLDBWRXZFQCYKF-UHFFFAOYSA-N 0 0 243.270 0.516 10 0 BCAERN CCc1noc(CN2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401510926 411207517 /nfs/dbraw/zinc/20/75/17/411207517.db2.gz VVBLUQSIWYAXNL-IUCAKERBSA-N 0 0 225.292 0.835 10 0 BCAERN CCn1c(C)nnc1CN(C[C@@H](C)O)C1CC1 ZINC000653899006 411214673 /nfs/dbraw/zinc/21/46/73/411214673.db2.gz VILKYHZXLZYDJL-SECBINFHSA-N 0 0 238.335 0.952 10 0 BCAERN CO[C@@H](C)CN1CCO[C@@H](c2noc(C)n2)C1 ZINC000367805171 411228636 /nfs/dbraw/zinc/22/86/36/411228636.db2.gz WAJBBVYPOGTMQH-WCBMZHEXSA-N 0 0 241.291 0.786 10 0 BCAERN CC(=O)N1CCO[C@H](n2ccc(N)n2)CC1 ZINC000616665430 411232296 /nfs/dbraw/zinc/23/22/96/411232296.db2.gz IPKGEEUVSXFTSC-JTQLQIEISA-N 0 0 224.264 0.233 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccncc1 ZINC000049498247 411237851 /nfs/dbraw/zinc/23/78/51/411237851.db2.gz ZDUVDDMFRCMCCP-SECBINFHSA-N 0 0 219.244 0.090 10 0 BCAERN Cc1nnc(CN2CCC[C@]2(C)C(=O)[O-])[nH]1 ZINC000309402437 411241626 /nfs/dbraw/zinc/24/16/26/411241626.db2.gz VMJSOFUUVQSBCQ-SNVBAGLBSA-N 0 0 224.264 0.552 10 0 BCAERN O=S(=O)(NC1CC(CO)C1)N1CCCCC1 ZINC000660147161 411262383 /nfs/dbraw/zinc/26/23/83/411262383.db2.gz RDHHVIKPJNYIID-UHFFFAOYSA-N 0 0 248.348 0.078 10 0 BCAERN O=S(=O)(CCC1CC1)NC1CC(CO)C1 ZINC000660147224 411262543 /nfs/dbraw/zinc/26/25/43/411262543.db2.gz SNUATTLLZLQCTO-UHFFFAOYSA-N 0 0 233.333 0.477 10 0 BCAERN CCNc1ncc(CC(=O)OC)c(=O)[nH]1 ZINC000536953733 411264953 /nfs/dbraw/zinc/26/49/53/411264953.db2.gz JEGBIQWPCMFFJJ-UHFFFAOYSA-N 0 0 211.221 0.330 10 0 BCAERN CCNc1nc(C)c(CC(=O)OC)c(=O)[nH]1 ZINC000536952646 411265004 /nfs/dbraw/zinc/26/50/04/411265004.db2.gz DCSUYHYOYAGJMX-UHFFFAOYSA-N 0 0 225.248 0.638 10 0 BCAERN CC/C=C\[C@H](O)[C@@H](CO)NC(=O)CCC ZINC000306146995 167861605 /nfs/dbraw/zinc/86/16/05/167861605.db2.gz RFUHJMNJCTZWHV-LZDAAXCASA-N 0 0 215.293 0.591 10 0 BCAERN Nc1nsc(N2CC(C(F)F)C2)n1 ZINC000575451956 411287823 /nfs/dbraw/zinc/28/78/23/411287823.db2.gz SOHLXVCJYUJUQF-UHFFFAOYSA-N 0 0 206.221 0.822 10 0 BCAERN C[C@H](CC(=O)[O-])[NH+]1CCN(CC(F)F)CC1 ZINC000575441625 411298079 /nfs/dbraw/zinc/29/80/79/411298079.db2.gz MNBNBAORVSBKPU-MRVPVSSYSA-N 0 0 236.262 0.732 10 0 BCAERN CC[NH+](CC)Cc1nn(C)cc1C(=O)[O-] ZINC000575441613 411298110 /nfs/dbraw/zinc/29/81/10/411298110.db2.gz ZPNYPGDSKCPTPA-UHFFFAOYSA-N 0 0 211.265 0.960 10 0 BCAERN COC(=O)[C@H]1CCCCN(S(C)(=O)=O)C1 ZINC000260381779 411300876 /nfs/dbraw/zinc/30/08/76/411300876.db2.gz ASRJBIVTQHKTDN-QMMMGPOBSA-N 0 0 235.305 0.221 10 0 BCAERN COC(=O)N1CCCO[C@@H](n2ccc(N)n2)C1 ZINC000616652597 411259515 /nfs/dbraw/zinc/25/95/15/411259515.db2.gz QXVIRESQFJADBG-SECBINFHSA-N 0 0 240.263 0.453 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]([NH3+])COC)[C@@H](CC)CO1 ZINC000403827687 411361234 /nfs/dbraw/zinc/36/12/34/411361234.db2.gz OZQLVAVHSQMFNW-HBNTYKKESA-N 0 0 244.335 0.376 10 0 BCAERN O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@H]1COCCN1 ZINC000403300106 411336333 /nfs/dbraw/zinc/33/63/33/411336333.db2.gz XUWZCGMENFIQDJ-GWOFURMSSA-N 0 0 224.304 0.280 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC[C@@]1(O)CCOC1 ZINC000403275842 411340760 /nfs/dbraw/zinc/34/07/60/411340760.db2.gz TZZISYOFRLHWAQ-JFGNBEQYSA-N 0 0 243.303 0.069 10 0 BCAERN C[C@@H](Cc1ccccn1)NC(=O)[C@H]1CNC(=O)C1 ZINC000654136482 411341757 /nfs/dbraw/zinc/34/17/57/411341757.db2.gz GQEQUPNXRZSXJH-VHSXEESVSA-N 0 0 247.298 0.265 10 0 BCAERN CC1(CNC(=O)[C@H]2CNC(=O)C2)CCCC1 ZINC000108753481 168036987 /nfs/dbraw/zinc/03/69/87/168036987.db2.gz SZBIVDULNCTODD-SECBINFHSA-N 0 0 224.304 0.819 10 0 BCAERN CC1(CNC(=O)c2cc[nH]c(=O)c2)COC1 ZINC000121502996 168037281 /nfs/dbraw/zinc/03/72/81/168037281.db2.gz YTTAGKGXACGKMM-UHFFFAOYSA-N 0 0 222.244 0.141 10 0 BCAERN CC1(CS(=O)(=O)N2CC[C@@H](F)C2)COC1 ZINC000336302545 168051729 /nfs/dbraw/zinc/05/17/29/168051729.db2.gz NLUIAPTXHMPZFV-MRVPVSSYSA-N 0 0 237.296 0.397 10 0 BCAERN CC1=CCS(=O)(=O)/C1=C/S(C)(=O)=O ZINC000100272657 168116682 /nfs/dbraw/zinc/11/66/82/168116682.db2.gz RELISYFRXVLMPS-FNORWQNLSA-N 0 0 222.287 0.247 10 0 BCAERN CC1=CN([C@H]2C[C@H]3OCC[C@H]3O2)CNC1=O ZINC000306120521 168122398 /nfs/dbraw/zinc/12/23/98/168122398.db2.gz DUAIOAOZPLZDCD-OPRDCNLKSA-N 0 0 224.260 0.183 10 0 BCAERN CC1C2(CCC13OCCO3)OCCO2 ZINC000039112798 168139475 /nfs/dbraw/zinc/13/94/75/168139475.db2.gz ZPMNQRFGCKQIQV-UHFFFAOYSA-N 0 0 200.234 0.903 10 0 BCAERN CC1CCC(N(C)C(=O)C[NH2+]CC(=O)[O-])CC1 ZINC000035385279 168158578 /nfs/dbraw/zinc/15/85/78/168158578.db2.gz ZTFKAIHAWKWRPZ-UHFFFAOYSA-N 0 0 242.319 0.698 10 0 BCAERN CC1CCC(NC(=O)c2nonc2N)CC1 ZINC000049834541 168163047 /nfs/dbraw/zinc/16/30/47/168163047.db2.gz OGSJKGOTIBMLGS-UHFFFAOYSA-N 0 0 224.264 0.960 10 0 BCAERN CC1CCC2(CC1)NC(=O)N(C[C@H]1CO1)C2=O ZINC000019264945 168169183 /nfs/dbraw/zinc/16/91/83/168169183.db2.gz NPIOHMTWJIDETK-XEVUQIKYSA-N 0 0 238.287 0.886 10 0 BCAERN CC1CCC2(CC1)NC(=O)N(C[C@@H]1CO1)C2=O ZINC000019264943 168169712 /nfs/dbraw/zinc/16/97/12/168169712.db2.gz NPIOHMTWJIDETK-NBBOBHDQSA-N 0 0 238.287 0.886 10 0 BCAERN CC1CCN(C(=O)N2CCO[C@@H](CO)C2)CC1 ZINC000127936873 168173136 /nfs/dbraw/zinc/17/31/36/168173136.db2.gz DADNEDAMHRHXCY-LLVKDONJSA-N 0 0 242.319 0.531 10 0 BCAERN CCC(=O)NC[C@H](O)c1ccc(N)cc1 ZINC000035366963 168232226 /nfs/dbraw/zinc/23/22/26/168232226.db2.gz QZJIFEWXATXUNG-JTQLQIEISA-N 0 0 208.261 0.828 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H](C)N[C@H](C)C(=O)OC ZINC000049360569 168293412 /nfs/dbraw/zinc/29/34/12/168293412.db2.gz NLZGJEPXUPHZJU-RKDXNWHRSA-N 0 0 244.335 0.831 10 0 BCAERN CCC[C@H](C)NC(=O)N[C@H](CO)[C@@H](C)O ZINC000654862509 411457524 /nfs/dbraw/zinc/45/75/24/411457524.db2.gz LGCLZYAECHJYIM-DJLDLDEBSA-N 0 0 218.297 0.216 10 0 BCAERN O=C(N[C@@H]1CNc2ccccc2C1)c1nnc[nH]1 ZINC000404433353 411396209 /nfs/dbraw/zinc/39/62/09/411396209.db2.gz PCTNVZCRLSRLEX-VIFPVBQESA-N 0 0 243.270 0.571 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)C[C@@H](O)C2CC2)O1 ZINC000305076428 411400288 /nfs/dbraw/zinc/40/02/88/411400288.db2.gz OABQLHDWLPPUCL-FBIMIBRVSA-N 0 0 227.304 0.783 10 0 BCAERN CCN(CCO)C(=O)c1ccc(N)cc1N ZINC000040305863 169851351 /nfs/dbraw/zinc/85/13/51/169851351.db2.gz OSDCSDMEWZKFNL-UHFFFAOYSA-N 0 0 223.276 0.305 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1conn1 ZINC000616640498 411408575 /nfs/dbraw/zinc/40/85/75/411408575.db2.gz VETYLXYJCJAMHW-SSDOTTSWSA-N 0 0 213.193 0.209 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1cn[nH]n1 ZINC000616648894 411411441 /nfs/dbraw/zinc/41/14/41/411411441.db2.gz XXPSLUBYAMGNPB-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN CC(=O)N1CCOC[C@@H](n2ccnc2)C1 ZINC000616663160 411412338 /nfs/dbraw/zinc/41/23/38/411412338.db2.gz IMRDWZMBOBUQEX-JTQLQIEISA-N 0 0 209.249 0.303 10 0 BCAERN CN1C[C@H](S(C)(=O)=O)Nc2ccccc21 ZINC000616683848 411414421 /nfs/dbraw/zinc/41/44/21/411414421.db2.gz UZOOJNBSSIIFDN-JTQLQIEISA-N 0 0 226.301 0.919 10 0 BCAERN C[C@H]1C[C@H]1NCc1nnn(C(C)(C)C)n1 ZINC000657347147 411471654 /nfs/dbraw/zinc/47/16/54/411471654.db2.gz UYKHANUPPVKSOH-JGVFFNPUSA-N 0 0 209.297 0.926 10 0 BCAERN O=c1[nH]ncc(N2CCCCN2)c1Cl ZINC000307343846 411471781 /nfs/dbraw/zinc/47/17/81/411471781.db2.gz MBANPHYBBGXJSL-UHFFFAOYSA-N 0 0 214.656 0.528 10 0 BCAERN CCCCOCCCNC(=O)[C@@H](C)NC(N)=O ZINC000127619516 411496954 /nfs/dbraw/zinc/49/69/54/411496954.db2.gz VACDROXHJBKCDN-SECBINFHSA-N 0 0 245.323 0.366 10 0 BCAERN CCN1CC[NH+]([C@H]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000062749808 169998605 /nfs/dbraw/zinc/99/86/05/169998605.db2.gz RYDBAPXCSRKRBQ-QWRGUYRKSA-N 0 0 226.320 0.877 10 0 BCAERN CCN1CCS(=O)(=O)c2ccc(N)cc2C1 ZINC000238852556 170006618 /nfs/dbraw/zinc/00/66/18/170006618.db2.gz GMXVNVGHEDDOEH-UHFFFAOYSA-N 0 0 240.328 0.878 10 0 BCAERN CC[N@@H+]1C[C@@H](O)c2cc(O)ccc2[C@H]1C(=O)[O-] ZINC000255961914 170031748 /nfs/dbraw/zinc/03/17/48/170031748.db2.gz AEZYBASQRZFBDR-MNOVXSKESA-N 0 0 237.255 0.887 10 0 BCAERN CCN1C[C@H](C(=O)N(CCO)C(C)C)CC1=O ZINC000036792782 170032462 /nfs/dbraw/zinc/03/24/62/170032462.db2.gz MTYJTNWCQDEOLU-SNVBAGLBSA-N 0 0 242.319 0.084 10 0 BCAERN CC[N@H+]1C[C@H](NCc2cnnn2C)[C@@H](C)C1 ZINC000336780098 170036670 /nfs/dbraw/zinc/03/66/70/170036670.db2.gz QJVFSRXQURATAT-ONGXEEELSA-N 0 0 223.324 0.245 10 0 BCAERN CC[N@H+]1C[C@H](NCc2ccn(C)n2)[C@@H](C)C1 ZINC000309482147 170037130 /nfs/dbraw/zinc/03/71/30/170037130.db2.gz UEMAHDQIUSSZEW-JQWIXIFHSA-N 0 0 222.336 0.850 10 0 BCAERN CCNC(=O)CC[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000051761381 170049920 /nfs/dbraw/zinc/04/99/20/170049920.db2.gz LOOXWLPBEFWWOM-SNVBAGLBSA-N 0 0 242.319 0.842 10 0 BCAERN CCc1nc(CN[C@@H]2CCNC2=O)cs1 ZINC000657524683 411542050 /nfs/dbraw/zinc/54/20/50/411542050.db2.gz NEWGTNJROCXRRG-MRVPVSSYSA-N 0 0 225.317 0.684 10 0 BCAERN CCNC(=O)CCNC(=O)c1ccccc1 ZINC000010463336 170053579 /nfs/dbraw/zinc/05/35/79/170053579.db2.gz RCGDWNLRWPTGGP-UHFFFAOYSA-N 0 0 220.272 0.943 10 0 BCAERN CCNC(=O)CN(C)c1ncc(N)cc1C ZINC000052813240 170054915 /nfs/dbraw/zinc/05/49/15/170054915.db2.gz RVFZRQGYGDRXRZ-UHFFFAOYSA-N 0 0 222.292 0.545 10 0 BCAERN CCNC(=O)CN(C)c1ccc(N)c2nonc21 ZINC000049726869 170055507 /nfs/dbraw/zinc/05/55/07/170055507.db2.gz ZQNCOCLBCSTIIC-UHFFFAOYSA-N 0 0 249.274 0.377 10 0 BCAERN CCNC(=O)CN(C)c1ccc(N)c(OC)n1 ZINC000049726819 170055831 /nfs/dbraw/zinc/05/58/31/170055831.db2.gz SKOXBEJFZQSEEG-UHFFFAOYSA-N 0 0 238.291 0.245 10 0 BCAERN CCNC(=O)CN1c2ccc(C)cc2C(=O)C1=O ZINC000019966958 170059051 /nfs/dbraw/zinc/05/90/51/170059051.db2.gz IUEFCZQCPICSBH-UHFFFAOYSA-N 0 0 246.266 0.660 10 0 BCAERN CCNC(=O)CNCc1ccnc(C)n1 ZINC000038038039 170064912 /nfs/dbraw/zinc/06/49/12/170064912.db2.gz RZJNHKMTFDTPEK-UHFFFAOYSA-N 0 0 208.265 0.011 10 0 BCAERN CCNC(=O)CNc1cc(F)ccc1N ZINC000052120439 170066945 /nfs/dbraw/zinc/06/69/45/170066945.db2.gz HHWHYOCXMOPVFU-UHFFFAOYSA-N 0 0 211.240 0.956 10 0 BCAERN CCNC(=O)COc1ccccc1C(N)=S ZINC000019427526 170068567 /nfs/dbraw/zinc/06/85/67/170068567.db2.gz AHXASXAYKYMQBM-UHFFFAOYSA-N 0 0 238.312 0.836 10 0 BCAERN CCNC(=O)N[C@H]1CCCn2nc(CC)nc21 ZINC000086990656 170083882 /nfs/dbraw/zinc/08/38/82/170083882.db2.gz KNQJJORBFNNFTQ-QMMMGPOBSA-N 0 0 237.307 0.995 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)c1cccc(C)c1N ZINC000035141174 170086771 /nfs/dbraw/zinc/08/67/71/170086771.db2.gz SCZOOQNTLZARRE-SECBINFHSA-N 0 0 249.314 0.832 10 0 BCAERN CCNC(=O)[C@@H](C)[NH2+][C@H]1CN2CCC1CC2 ZINC000020306795 170088955 /nfs/dbraw/zinc/08/89/55/170088955.db2.gz GMDSESJDZAFKOX-KOLCDFICSA-N 0 0 225.336 0.195 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)c1c(C)n[nH]c1C ZINC000036164528 170094037 /nfs/dbraw/zinc/09/40/37/170094037.db2.gz KYCHSLMDLSAVSY-QMMMGPOBSA-N 0 0 238.291 0.281 10 0 BCAERN CCNC(=O)[C@H](C)Sc1nnc(N)n1C ZINC000042238688 170096751 /nfs/dbraw/zinc/09/67/51/170096751.db2.gz UHMDRYCLLDMDIU-YFKPBYRVSA-N 0 0 229.309 0.014 10 0 BCAERN CCNC(=S)N1Cc2nc(N)sc2C1 ZINC000062215293 170105828 /nfs/dbraw/zinc/10/58/28/170105828.db2.gz CLKSITSQWYOPNU-UHFFFAOYSA-N 0 0 228.346 0.935 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N(CC)C[C@@H](C)C(=O)[O-] ZINC000061299577 170106638 /nfs/dbraw/zinc/10/66/38/170106638.db2.gz FKGNQUJAKFRTQX-SECBINFHSA-N 0 0 244.335 0.944 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000061297441 170107087 /nfs/dbraw/zinc/10/70/87/170107087.db2.gz YGNFPVNOJJUFDU-VIFPVBQESA-N 0 0 244.335 0.990 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000061297568 170107698 /nfs/dbraw/zinc/10/76/98/170107698.db2.gz WHGQSXCSZKICAZ-IUCAKERBSA-N 0 0 244.335 0.990 10 0 BCAERN CCNCc1nnc([C@H]2COCCO2)o1 ZINC000055305845 170131737 /nfs/dbraw/zinc/13/17/37/170131737.db2.gz AUYPRZOLOGFVMS-SSDOTTSWSA-N 0 0 213.237 0.267 10 0 BCAERN CCNS(=O)(=O)c1c(C)cccc1N ZINC000035346786 170135951 /nfs/dbraw/zinc/13/59/51/170135951.db2.gz YZPRQBPVWSHHAP-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN CCNS(=O)(=O)c1ccc(C)cn1 ZINC000095091591 170136842 /nfs/dbraw/zinc/13/68/42/170136842.db2.gz NWFRQZKUDPBINT-UHFFFAOYSA-N 0 0 200.263 0.688 10 0 BCAERN CCNS(=O)(=O)c1ccc(NN)cc1 ZINC000035348990 170137170 /nfs/dbraw/zinc/13/71/70/170137170.db2.gz LLFZQSWZAULDMI-UHFFFAOYSA-N 0 0 215.278 0.270 10 0 BCAERN CCNS(=O)(=O)c1cc(F)ccc1N ZINC000034017276 170137392 /nfs/dbraw/zinc/13/73/92/170137392.db2.gz DZLOYRBUNGDYHI-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N(CCC(=O)[O-])C1CC1 ZINC000061273350 170139564 /nfs/dbraw/zinc/13/95/64/170139564.db2.gz SKRSZZBDLHLDIH-VIFPVBQESA-N 0 0 242.319 0.840 10 0 BCAERN CC[NH2+][C@@H](CCN1CCO[C@@H](CC)C1)C(=O)[O-] ZINC000062448696 170145078 /nfs/dbraw/zinc/14/50/78/170145078.db2.gz PVMQAQKHHUBWFP-QWRGUYRKSA-N 0 0 244.335 0.550 10 0 BCAERN CC[NH2+][C@@H](CCN(CCOC)C1CC1)C(=O)[O-] ZINC000062462183 170145190 /nfs/dbraw/zinc/14/51/90/170145190.db2.gz VGFJKANOOKWQPF-NSHDSACASA-N 0 0 244.335 0.550 10 0 BCAERN CC[NH2+][C@H](CCN(CCOC)C1CC1)C(=O)[O-] ZINC000062462188 170161885 /nfs/dbraw/zinc/16/18/85/170161885.db2.gz VGFJKANOOKWQPF-LLVKDONJSA-N 0 0 244.335 0.550 10 0 BCAERN CCNc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000062668092 170170256 /nfs/dbraw/zinc/17/02/56/170170256.db2.gz RIQVFKFSQQAGDB-UHFFFAOYSA-N 0 0 215.278 0.312 10 0 BCAERN CCN[C@]1(C(=O)OC)COc2cc(O)ccc21 ZINC000037446714 170170421 /nfs/dbraw/zinc/17/04/21/170170421.db2.gz LNMXQVKLXLQKOA-GFCCVEGCSA-N 0 0 237.255 0.762 10 0 BCAERN CC[NH2+][C@](C)(COCC1CCOCC1)C(=O)[O-] ZINC000052170462 170170544 /nfs/dbraw/zinc/17/05/44/170170544.db2.gz SBWLHDLTRYTTFJ-GFCCVEGCSA-N 0 0 245.319 0.882 10 0 BCAERN CCOC(=O)C(=O)c1ccc2c(c1)CC(=O)N2C ZINC000042898749 170185104 /nfs/dbraw/zinc/18/51/04/170185104.db2.gz YWHDSODIKDSWDC-UHFFFAOYSA-N 0 0 247.250 0.951 10 0 BCAERN CCOC(=O)C(C)(C)c1nc(CN(C)C)no1 ZINC000093247805 170188421 /nfs/dbraw/zinc/18/84/21/170188421.db2.gz UPMURRWKJSZEHY-UHFFFAOYSA-N 0 0 241.291 0.972 10 0 BCAERN CCOC(=O)C1CCN(C(N)=S)CC1 ZINC000039124938 170193421 /nfs/dbraw/zinc/19/34/21/170193421.db2.gz QEEKJMVMSZJXOT-UHFFFAOYSA-N 0 0 216.306 0.505 10 0 BCAERN CCOC(=O)CC(=O)Cn1ccnc1C ZINC000072416156 170193653 /nfs/dbraw/zinc/19/36/53/170193653.db2.gz GFKQZHNGUADUCV-UHFFFAOYSA-N 0 0 210.233 0.714 10 0 BCAERN CCOC(=O)CC(=O)Cn1nnc2ccccc21 ZINC000036439846 170193923 /nfs/dbraw/zinc/19/39/23/170193923.db2.gz CFFRFZNIDGLWSN-UHFFFAOYSA-N 0 0 247.254 0.954 10 0 BCAERN CCOC(=O)CCCNC(=O)[C@@H](C)COC ZINC000103426519 170202249 /nfs/dbraw/zinc/20/22/49/170202249.db2.gz PRLWQTSKUWRXNI-VIFPVBQESA-N 0 0 231.292 0.728 10 0 BCAERN CCOC(=O)CC[C@@H](CO)NC(=O)OC ZINC000038867551 170211138 /nfs/dbraw/zinc/21/11/38/170211138.db2.gz JWLAVKHZMHBLHV-ZETCQYMHSA-N 0 0 219.237 0.047 10 0 in-vitro BCAERN CCOC(=O)CN(C)C(=O)c1cccc(N)c1 ZINC000049608029 170213959 /nfs/dbraw/zinc/21/39/59/170213959.db2.gz MITKOHWGMPXBHC-UHFFFAOYSA-N 0 0 236.271 0.904 10 0 BCAERN CCOC(=O)CN(C)C[C@](C)(O)CC ZINC000119486513 170214994 /nfs/dbraw/zinc/21/49/94/170214994.db2.gz PWSWFMCQFRUXJI-SNVBAGLBSA-N 0 0 203.282 0.642 10 0 BCAERN CCOC(=O)CN1C(=O)c2cccc(N)c2C1=O ZINC000019269825 170217981 /nfs/dbraw/zinc/21/79/81/170217981.db2.gz JBUHPROFLCKZMH-UHFFFAOYSA-N 0 0 248.238 0.428 10 0 BCAERN CCOC(=O)CNC(=O)N[C@@H]1CCC[C@H]1OC ZINC000048334947 170223132 /nfs/dbraw/zinc/22/31/32/170223132.db2.gz LDSHRNNGPNUQPV-RKDXNWHRSA-N 0 0 244.291 0.416 10 0 BCAERN CCOC(=O)CNC(=O)N1CCO[C@H](CC)C1 ZINC000036770699 170223313 /nfs/dbraw/zinc/22/33/13/170223313.db2.gz OBQUFJAUWURAMN-SECBINFHSA-N 0 0 244.291 0.370 10 0 BCAERN CCOC(=O)CNC(=O)NCc1c[nH]nc1C ZINC000042248432 170223322 /nfs/dbraw/zinc/22/33/22/170223322.db2.gz WPFMQXCQCNYPJX-UHFFFAOYSA-N 0 0 240.263 0.080 10 0 BCAERN CCOC(=O)CNCc1ccc(C(N)=O)cc1 ZINC000037394311 170225754 /nfs/dbraw/zinc/22/57/54/170225754.db2.gz SICIQSOVVOEHEC-UHFFFAOYSA-N 0 0 236.271 0.438 10 0 BCAERN CCOC(=O)CNCCC(=O)N[C@H](C)CC ZINC000038014543 170225761 /nfs/dbraw/zinc/22/57/61/170225761.db2.gz VOJWVFPSVVGVGL-SECBINFHSA-N 0 0 230.308 0.444 10 0 BCAERN CCOC(=O)CN[C@H](C)[C@H]1CCCO1 ZINC000035735726 170226313 /nfs/dbraw/zinc/22/63/13/170226313.db2.gz HITHZMREIGEMKP-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN CCOC(=O)CN[C@H](C)[C@@H]1CCCO1 ZINC000035735724 170226375 /nfs/dbraw/zinc/22/63/75/170226375.db2.gz HITHZMREIGEMKP-BDAKNGLRSA-N 0 0 201.266 0.707 10 0 BCAERN CCOC(=O)Cn1c(CO)nc2cc(N)ccc21 ZINC000053736520 170236614 /nfs/dbraw/zinc/23/66/14/170236614.db2.gz IMOAGVYHWZIRBH-UHFFFAOYSA-N 0 0 249.270 0.674 10 0 BCAERN CCOC(=O)Cc1nc(OC)ccc1N ZINC000098180033 170236682 /nfs/dbraw/zinc/23/66/82/170236682.db2.gz LKUBFQIMZRMFLR-UHFFFAOYSA-N 0 0 210.233 0.778 10 0 BCAERN CCOC(=O)Cc1nc2n[nH]cc2c(N)n1 ZINC000089222867 170236783 /nfs/dbraw/zinc/23/67/83/170236783.db2.gz IESGZNGFWZBXOE-UHFFFAOYSA-N 0 0 221.220 0.041 10 0 BCAERN CCOC(=O)N1CCC(OC)(OC)[C@@H](OC)C1 ZINC000033607412 170239071 /nfs/dbraw/zinc/23/90/71/170239071.db2.gz IRFADAQNHJWEIN-VIFPVBQESA-N 0 0 247.291 0.853 10 0 BCAERN CCOC(=O)N1CCN(CC(C)(C)O)CC1 ZINC000032015933 170240146 /nfs/dbraw/zinc/24/01/46/170240146.db2.gz VFXCHJBZLIYXQO-UHFFFAOYSA-N 0 0 230.308 0.531 10 0 BCAERN CCOC(=O)N1CCc2nnc(N)cc2C1 ZINC000095835912 170240376 /nfs/dbraw/zinc/24/03/76/170240376.db2.gz XNIBDJVAWIHXIR-UHFFFAOYSA-N 0 0 222.248 0.573 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)Cc1ncccn1 ZINC000361865912 170247701 /nfs/dbraw/zinc/24/77/01/170247701.db2.gz RHPNYVJSJGDWLA-SECBINFHSA-N 0 0 223.276 0.860 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](C)C(=O)OCC ZINC000031623602 170249178 /nfs/dbraw/zinc/24/91/78/170249178.db2.gz LKIOCESELMFMOE-NKWVEPMBSA-N 0 0 203.238 0.076 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cc(C)nn1C ZINC000044343288 170253242 /nfs/dbraw/zinc/25/32/42/170253242.db2.gz ARKRSGZQBSOTBY-VIFPVBQESA-N 0 0 211.265 0.161 10 0 BCAERN CCOC(=O)[C@@H](N)COCC(F)(F)F ZINC000045506389 170253568 /nfs/dbraw/zinc/25/35/68/170253568.db2.gz YREQBTSHNNHNRG-YFKPBYRVSA-N 0 0 215.171 0.456 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1nc(C)cc1C ZINC000045433539 170253558 /nfs/dbraw/zinc/25/35/58/170253558.db2.gz KJHXHCQBCNCZGJ-VIFPVBQESA-N 0 0 211.265 0.390 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cncs1 ZINC000044343055 170254140 /nfs/dbraw/zinc/25/41/40/170254140.db2.gz FZDOKSOXWKSDFM-ZETCQYMHSA-N 0 0 200.263 0.576 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1ccnc1CC ZINC000045460457 170254267 /nfs/dbraw/zinc/25/42/67/170254267.db2.gz NNKUFTCUPFYVPU-QMMMGPOBSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@@H](NCC1CC1)[C@H]1CCOC1 ZINC000037968215 170255247 /nfs/dbraw/zinc/25/52/47/170255247.db2.gz JVPIRUWZYKOEID-QWRGUYRKSA-N 0 0 227.304 0.954 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1CCNC(C)=O ZINC000050064672 170257912 /nfs/dbraw/zinc/25/79/12/170257912.db2.gz CUJDRORVIKISAH-JTQLQIEISA-N 0 0 228.292 0.150 10 0 BCAERN CCOC(=O)[C@@H]1CCCN(C(N)=S)C1 ZINC000039124923 170258448 /nfs/dbraw/zinc/25/84/48/170258448.db2.gz NQXFTVUTQZFHQE-SSDOTTSWSA-N 0 0 216.306 0.505 10 0 BCAERN CCOC(=O)C1=C(O)CC(C)(C)OC1 ZINC000012652711 170259898 /nfs/dbraw/zinc/25/98/98/170259898.db2.gz GZTMIKWNNMDBJS-SSDOTTSWSA-N 0 0 200.234 0.934 10 0 BCAERN [NH3+]Cc1cc(C(=O)NCC[C@H]2CCCO2)ccn1 ZINC000130140695 411560589 /nfs/dbraw/zinc/56/05/89/411560589.db2.gz ITSOSFSEGMTCOV-GFCCVEGCSA-N 0 0 249.314 0.839 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@H](O)COC(C)(C)C ZINC000049373501 170267894 /nfs/dbraw/zinc/26/78/94/170267894.db2.gz QMJRFJMRGDGGRT-UWVGGRQHSA-N 0 0 247.335 0.704 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)N[C@H](C)CC ZINC000049373660 170268319 /nfs/dbraw/zinc/26/83/19/170268319.db2.gz PBCNCUHKJLDNOW-UTLUCORTSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](CCO)C(=O)C(F)(F)F ZINC000075885182 170272626 /nfs/dbraw/zinc/27/26/26/170272626.db2.gz RNCRPWNTWRGSSE-RXMQYKEDSA-N 0 0 228.166 0.680 10 0 BCAERN CCOC(=O)[C@H](N)CCOC1CCC1 ZINC000062595774 170274166 /nfs/dbraw/zinc/27/41/66/170274166.db2.gz BNAFCRSCIHGIST-SECBINFHSA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccccc1O ZINC000044339233 170275438 /nfs/dbraw/zinc/27/54/38/170275438.db2.gz AKXACSSFMCWJOB-SECBINFHSA-N 0 0 209.245 0.825 10 0 BCAERN CCOC(=O)[C@H](N)c1ccc(OC)c(O)c1 ZINC000034431961 170276937 /nfs/dbraw/zinc/27/69/37/170276937.db2.gz WPFDLIUWOUOHJG-SNVBAGLBSA-N 0 0 225.244 0.964 10 0 BCAERN CCOC(=O)[C@H]1C(=O)C2(CC2)CN1C(C)=O ZINC000095080514 170278672 /nfs/dbraw/zinc/27/86/72/170278672.db2.gz VCOIFCLDXQELCW-MRVPVSSYSA-N 0 0 225.244 0.130 10 0 BCAERN CCOC(=O)[C@H]1C(=O)NC[C@H]1CC(C)C ZINC000059083302 170279108 /nfs/dbraw/zinc/27/91/08/170279108.db2.gz XIJZITDBXHJYII-RKDXNWHRSA-N 0 0 213.277 0.958 10 0 BCAERN CCOC(=O)[C@H]1SC(=S)N(C)[C@]1(C)O ZINC000003616204 170282653 /nfs/dbraw/zinc/28/26/53/170282653.db2.gz DOJFITTUVHSVNO-SVGQVSJJSA-N 0 0 235.330 0.590 10 0 BCAERN CCOC(=O)[C@]1(CCO)C[C@@H](C)OC1=O ZINC000014807211 170285995 /nfs/dbraw/zinc/28/59/95/170285995.db2.gz AEECBUMKGSEYEP-XCBNKYQSSA-N 0 0 216.233 0.254 10 0 BCAERN CCOC(=O)[C@]1(NC[C@@H]2CCCO2)CCOC1 ZINC000104056605 170286375 /nfs/dbraw/zinc/28/63/75/170286375.db2.gz WHKHBJSYFWRVCX-JQWIXIFHSA-N 0 0 243.303 0.477 10 0 BCAERN CCOC(=O)c1cc(C(=O)N[C@H]2C[C@H]2C)on1 ZINC000346146166 170290766 /nfs/dbraw/zinc/29/07/66/170290766.db2.gz HICQISGJZITUGT-RQJHMYQMSA-N 0 0 238.243 0.990 10 0 BCAERN CCOC(=O)c1ccc(C(N)=O)cc1N ZINC000039087081 170295728 /nfs/dbraw/zinc/29/57/28/170295728.db2.gz WZCCHHRQRNLDEP-UHFFFAOYSA-N 0 0 208.217 0.544 10 0 BCAERN CCOC(=O)c1cnc(N)nc1C(C)=O ZINC000196576527 170301498 /nfs/dbraw/zinc/30/14/98/170301498.db2.gz IMRWZWKVWJJCPL-UHFFFAOYSA-N 0 0 209.205 0.438 10 0 BCAERN CCOC(=O)c1cnn(-c2cc(C)ncn2)c1N ZINC000011568485 170303870 /nfs/dbraw/zinc/30/38/70/170303870.db2.gz HOABDAZRMJXFGC-UHFFFAOYSA-N 0 0 247.258 0.730 10 0 BCAERN CCOC(=O)c1nc(Cl)nc2c1CNCC2 ZINC000095642182 170307074 /nfs/dbraw/zinc/30/70/74/170307074.db2.gz MVAWYLSPJAGCKV-UHFFFAOYSA-N 0 0 241.678 0.952 10 0 BCAERN CCOC(=O)c1ncn([C@H]2CCCOC2)c1N ZINC000103956019 170309244 /nfs/dbraw/zinc/30/92/44/170309244.db2.gz YYLLWJJEJRILRU-QMMMGPOBSA-N 0 0 239.275 0.994 10 0 BCAERN CCOC(=O)c1n[nH]c2c3ncnc-3ncn12 ZINC000103954608 170309535 /nfs/dbraw/zinc/30/95/35/170309535.db2.gz YNJJMJGAEQEWBJ-UHFFFAOYSA-N 0 0 232.203 0.177 10 0 BCAERN CCOC(=O)c1nsc(C(=O)OC)c1N ZINC000002522312 170309850 /nfs/dbraw/zinc/30/98/50/170309850.db2.gz DMOZGZGAMUJWAX-UHFFFAOYSA-N 0 0 230.245 0.689 10 0 BCAERN CCOC(=O)c1noc(N2CCCC2)n1 ZINC000095774203 170309939 /nfs/dbraw/zinc/30/99/39/170309939.db2.gz WDHLBTYNQFBKQB-UHFFFAOYSA-N 0 0 211.221 0.847 10 0 BCAERN CCOC(=O)c1nnc(SC)nc1N ZINC000034068580 170310121 /nfs/dbraw/zinc/31/01/21/170310121.db2.gz XJCBTOVGYMXJDR-UHFFFAOYSA-N 0 0 214.250 0.352 10 0 BCAERN CCOC(=O)n1c2cccnc2[nH]c1=O ZINC000034077467 170310755 /nfs/dbraw/zinc/31/07/55/170310755.db2.gz KQBKIOUQPWQMLC-UHFFFAOYSA-N 0 0 207.189 0.729 10 0 BCAERN CCOC(=O)n1ccn2cncc2c1=O ZINC000013283429 170311267 /nfs/dbraw/zinc/31/12/67/170311267.db2.gz RGUXKSJUMBZYEL-UHFFFAOYSA-N 0 0 207.189 0.501 10 0 BCAERN CCOC(=O)n1c(N)nnc1SC ZINC000039085147 170311365 /nfs/dbraw/zinc/31/13/65/170311365.db2.gz NEBUESNYUGTAMH-UHFFFAOYSA-N 0 0 202.239 0.587 10 0 BCAERN CCOC1(OCC)C[NH2+][C@H](C(=O)[O-])C1 ZINC000039099257 170320031 /nfs/dbraw/zinc/32/00/31/170320031.db2.gz XYZNAPXKDLKKRG-ZETCQYMHSA-N 0 0 203.238 0.202 10 0 BCAERN CCOCCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000309312825 170359620 /nfs/dbraw/zinc/35/96/20/170359620.db2.gz XPWJFDVDJBYOSP-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN CCOCCCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000310140526 170365026 /nfs/dbraw/zinc/36/50/26/170365026.db2.gz MXBOPDBKCIFVRV-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CCOCCNC(=O)c1[nH]nc(C(C)C)c1N ZINC000050309988 170411975 /nfs/dbraw/zinc/41/19/75/170411975.db2.gz FHHGFZQFYDYENP-UHFFFAOYSA-N 0 0 240.307 0.882 10 0 BCAERN CCOCCS(=O)(=O)c1ncccc1N ZINC000042193743 170424019 /nfs/dbraw/zinc/42/40/19/170424019.db2.gz QIWAAYLVPUJFFO-UHFFFAOYSA-N 0 0 230.289 0.474 10 0 BCAERN CCOCc1nnc(NC(C)(C)C)n1C ZINC000336752291 411712206 /nfs/dbraw/zinc/71/22/06/411712206.db2.gz GATRJLVWGGTHCH-UHFFFAOYSA-N 0 0 212.297 1.562 10 0 BCAERN COCc1nnc(NC[C@H]2CCC[C@H]2O)s1 ZINC000336712265 411662401 /nfs/dbraw/zinc/66/24/01/411662401.db2.gz SQZSTKGGZSBHAB-HTQZYQBOSA-N 0 0 243.332 1.257 10 0 BCAERN CCOc1noc(-c2nnn(C)n2)c1C ZINC000034520567 170606003 /nfs/dbraw/zinc/60/60/03/170606003.db2.gz AEPFSHSWKQZIDP-UHFFFAOYSA-N 0 0 209.209 0.572 10 0 BCAERN CCS(=O)(=O)N1CCc2cc(N)ccc21 ZINC000011847728 170614951 /nfs/dbraw/zinc/61/49/51/170614951.db2.gz VSBZVFRUSHGUEP-UHFFFAOYSA-N 0 0 226.301 0.981 10 0 BCAERN Cc1nc(C)c(F)c(N[C@@H](C)C[S@](C)=O)n1 ZINC000336756965 411759747 /nfs/dbraw/zinc/75/97/47/411759747.db2.gz YUIQAOMJLSZVBQ-XABCROFNSA-N 0 0 245.323 1.411 10 0 BCAERN CC[C@@H](C(=O)[O-])N(C)C(=O)C[C@H]1CCC[NH2+]C1 ZINC000054309006 170668171 /nfs/dbraw/zinc/66/81/71/170668171.db2.gz AGRGVFFPHSYMSQ-ZJUUUORDSA-N 0 0 242.319 0.698 10 0 BCAERN CSc1ccnc(N[C@@H]2CCNC2=O)n1 ZINC000664135147 411864324 /nfs/dbraw/zinc/86/43/24/411864324.db2.gz PGIQZLLQQIYJLU-ZCFIWIBFSA-N 0 0 224.289 0.499 10 0 BCAERN CCc1noc(C)c1CN1CCOC[C@@H]1CO ZINC000661565431 411804661 /nfs/dbraw/zinc/80/46/61/411804661.db2.gz OCKDWQRBOTWHKC-JTQLQIEISA-N 0 0 240.303 0.739 10 0 BCAERN O=C1NCC[C@H]1Nc1nnc(C(F)F)s1 ZINC000664135148 411866241 /nfs/dbraw/zinc/86/62/41/411866241.db2.gz PHRQUKDWQOGEFK-GSVOUGTGSA-N 0 0 234.231 0.776 10 0 BCAERN O=C1NCC[C@H]1Nc1ccc(OC(F)F)cn1 ZINC000664136108 411866377 /nfs/dbraw/zinc/86/63/77/411866377.db2.gz VZOWTYXUAKKKAI-SSDOTTSWSA-N 0 0 243.213 0.983 10 0 BCAERN O=C1NCC[C@H]1Nc1nc(C2CC2)ns1 ZINC000664133997 411866610 /nfs/dbraw/zinc/86/66/10/411866610.db2.gz KHPZSMLYYPCIHG-ZCFIWIBFSA-N 0 0 224.289 0.716 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ccc(Br)nn1 ZINC000575556030 411833581 /nfs/dbraw/zinc/83/35/81/411833581.db2.gz FUOWYDWDIPUZCD-PHDIDXHHSA-N 0 0 246.108 1.420 10 0 BCAERN CC[C@@H](C)N(C)S(=O)(=O)c1cn(C)nc1N ZINC000037471572 170726073 /nfs/dbraw/zinc/72/60/73/170726073.db2.gz FUQPKEXTEUBBSA-SSDOTTSWSA-N 0 0 246.336 0.421 10 0 BCAERN Cc1cc(C)nc(N[C@@H]2CCNC2=O)n1 ZINC000664134269 411866810 /nfs/dbraw/zinc/86/68/10/411866810.db2.gz WSUUUVKGAHCYLP-MRVPVSSYSA-N 0 0 206.249 0.394 10 0 BCAERN CC[C@@H](C)Oc1ncc(N)cc1C(N)=O ZINC000042139972 170766731 /nfs/dbraw/zinc/76/67/31/170766731.db2.gz DXSWXFGZMONTDH-ZCFIWIBFSA-N 0 0 209.249 0.940 10 0 BCAERN CCC1=NN(c2ccc(N)nc2)C(=O)[C@@H]1F ZINC000584880408 411897019 /nfs/dbraw/zinc/89/70/19/411897019.db2.gz YZTSVHKWEBUPLB-SECBINFHSA-N 0 0 222.223 1.115 10 0 BCAERN C[C@@H](NC(=O)c1ncccc1N)[C@H]1CCCO1 ZINC000132334412 411897171 /nfs/dbraw/zinc/89/71/71/411897171.db2.gz NVSGJUHVUZEQQZ-PSASIEDQSA-N 0 0 235.287 0.961 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCc1nnc(N)o1 ZINC000336645551 411904633 /nfs/dbraw/zinc/90/46/33/411904633.db2.gz AUSVEFKKFJLIOV-RNFRBKRXSA-N 0 0 224.264 0.704 10 0 BCAERN COC(=O)N1CCC(c2c[nH]nc2N)CC1 ZINC000616620569 411909133 /nfs/dbraw/zinc/90/91/33/411909133.db2.gz DHXGJPAJKHTFEP-UHFFFAOYSA-N 0 0 224.264 0.938 10 0 BCAERN CC(C)N1CCOC[C@H]1c1cc(N)n[nH]1 ZINC000616641614 411872424 /nfs/dbraw/zinc/87/24/24/411872424.db2.gz KVORDGOCWWRSMW-VIFPVBQESA-N 0 0 210.281 0.774 10 0 BCAERN CS[C@H]1CC[C@@H]1N=c1nc(N)[nH]s1 ZINC000575454543 411874788 /nfs/dbraw/zinc/87/47/88/411874788.db2.gz QWWYQKKOVQNNEZ-WHFBIAKZSA-N 0 0 216.335 0.848 10 0 BCAERN C[C@@H](CF)Nc1nc(N)ncc1Br ZINC000575569817 411880909 /nfs/dbraw/zinc/88/09/09/411880909.db2.gz DVPYOLTWHIBACG-BYPYZUCNSA-N 0 0 249.087 1.013 10 0 BCAERN C[C@@H](CF)Nc1nc(N)ncc1Cl ZINC000575572883 411881663 /nfs/dbraw/zinc/88/16/63/411881663.db2.gz RKYZCUSKEXZGQF-BYPYZUCNSA-N 0 0 204.636 0.904 10 0 BCAERN Cc1nc(N)nc(N[C@H]2CCC[C@@H](O)C2)n1 ZINC000631066530 411967914 /nfs/dbraw/zinc/96/79/14/411967914.db2.gz FVCAHNCHFXXOPD-JGVFFNPUSA-N 0 0 223.280 0.478 10 0 BCAERN NC(=O)N1CCC[C@H](n2ccc(N)n2)C1 ZINC000616619999 411970528 /nfs/dbraw/zinc/97/05/28/411970528.db2.gz DGTAPZWEBAWCEW-ZETCQYMHSA-N 0 0 209.253 0.181 10 0 BCAERN Nc1nc(C(=O)NC2CSC2)cs1 ZINC000575578935 411970548 /nfs/dbraw/zinc/97/05/48/411970548.db2.gz JGRVKQPGJKHCHO-UHFFFAOYSA-N 0 0 215.303 0.571 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616629350 411972361 /nfs/dbraw/zinc/97/23/61/411972361.db2.gz IFYGTRUFLXVBIW-SSDOTTSWSA-N 0 0 223.280 0.640 10 0 BCAERN NC(=O)N1CCC[C@@H](c2ccnc(N)c2)C1 ZINC000616620876 411976256 /nfs/dbraw/zinc/97/62/56/411976256.db2.gz UJULBFJVZYWPIW-SECBINFHSA-N 0 0 220.276 0.922 10 0 BCAERN NC(=O)N1CC[C@@H](c2ccc(N)nc2)C1 ZINC000616612248 411977042 /nfs/dbraw/zinc/97/70/42/411977042.db2.gz OOBJPGAVFAFAON-MRVPVSSYSA-N 0 0 206.249 0.532 10 0 BCAERN Nc1nc(=NCC2SCCS2)s[nH]1 ZINC000575491881 411979525 /nfs/dbraw/zinc/97/95/25/411979525.db2.gz PJOKTIVSKFNKMZ-UHFFFAOYSA-N 0 0 234.375 0.760 10 0 BCAERN CC[C@@H](NC(=O)[C@@H](N)CC(N)=O)c1ccccc1 ZINC000051628362 170880932 /nfs/dbraw/zinc/88/09/32/170880932.db2.gz FSTBOKCVQAGBNB-WDEREUQCSA-N 0 0 249.314 0.457 10 0 BCAERN COc1cc(C)nc(NC2CC(CO)C2)n1 ZINC000664644051 412002769 /nfs/dbraw/zinc/00/27/69/412002769.db2.gz BFKFQSQIRODRSL-UHFFFAOYSA-N 0 0 223.276 0.976 10 0 BCAERN Cn1cc(-c2nc(N)no2)nc1Br ZINC000575497508 411950360 /nfs/dbraw/zinc/95/03/60/411950360.db2.gz YTBNWCHDSZEWCF-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN Cn1cc(-c2cc(N)n[nH]2)nc1Br ZINC000575458323 411950606 /nfs/dbraw/zinc/95/06/06/411950606.db2.gz ICDNZLNTYQIGJM-UHFFFAOYSA-N 0 0 242.080 1.155 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000111015572 171069774 /nfs/dbraw/zinc/06/97/74/171069774.db2.gz KKYSGSNMIIIIKQ-OPRDCNLKSA-N 0 0 240.303 0.148 10 0 BCAERN CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)C(=O)[O-] ZINC000309656644 171098824 /nfs/dbraw/zinc/09/88/24/171098824.db2.gz ZMPCVPGGVLZCPE-BDAKNGLRSA-N 0 0 226.276 0.156 10 0 BCAERN CC[C@@H]1COCCN1C(=O)c1cc(N)c[nH]1 ZINC000036863741 171104309 /nfs/dbraw/zinc/10/43/09/171104309.db2.gz IOCSZGHGJOZMDH-SECBINFHSA-N 0 0 223.276 0.848 10 0 BCAERN CC[C@@H]1CO[C@@H](C)CN1C(=O)CC(N)=S ZINC000042451837 171107542 /nfs/dbraw/zinc/10/75/42/171107542.db2.gz WRVSMLDRTHTGRF-JGVFFNPUSA-N 0 0 230.333 0.689 10 0 BCAERN CC[C@@H]1COCC[N@@H+]1[C@@H](C)CC(=O)[O-] ZINC000036327060 171107979 /nfs/dbraw/zinc/10/79/79/171107979.db2.gz NRJLPDOKBFJQBX-DTWKUNHWSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)N1CCCNC(=O)[C@@H]1C ZINC000368529787 171135390 /nfs/dbraw/zinc/13/53/90/171135390.db2.gz FLXKIFGGDOTHKV-IVZWLZJFSA-N 0 0 239.319 0.705 10 0 BCAERN CC[C@@]1(C(=O)NC[C@@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062861169 171196346 /nfs/dbraw/zinc/19/63/46/171196346.db2.gz UAXSHXRBDPUTJO-BXKDBHETSA-N 0 0 242.319 0.603 10 0 BCAERN CC[C@@]1(C)OC(=S)N[C@@H]1C(=O)OC ZINC000238272618 171209319 /nfs/dbraw/zinc/20/93/19/171209319.db2.gz YYODJHMNKLLPPI-SVGQVSJJSA-N 0 0 203.263 0.601 10 0 BCAERN CC[C@@]1(O)CC(=O)OCc2c(=O)[nH]ccc21 ZINC000033994372 171213149 /nfs/dbraw/zinc/21/31/49/171213149.db2.gz RVBWWMADTISCJE-LLVKDONJSA-N 0 0 223.228 0.419 10 0 BCAERN CC[C@@]1(c2ccc(O)cc2)NCCNC1=O ZINC000051925176 171216139 /nfs/dbraw/zinc/21/61/39/171216139.db2.gz KDBNSHIIXILZGS-LBPRGKRZSA-N 0 0 220.272 0.717 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CCCC[C@@H]1CO ZINC000042432370 171236372 /nfs/dbraw/zinc/23/63/72/171236372.db2.gz OIPREENXFMEDFX-RKDXNWHRSA-N 0 0 201.266 0.696 10 0 BCAERN CC[C@H](C)N(C(C)=O)[C@H]1CCS(=O)(=O)C1 ZINC000034387844 171301495 /nfs/dbraw/zinc/30/14/95/171301495.db2.gz HZKKFEWQSDWQSK-WPRPVWTQSA-N 0 0 233.333 0.821 10 0 BCAERN CC[C@H](C)N(C)S(=O)(=O)c1cn(C)nc1N ZINC000037471573 171309976 /nfs/dbraw/zinc/30/99/76/171309976.db2.gz FUQPKEXTEUBBSA-ZETCQYMHSA-N 0 0 246.336 0.421 10 0 BCAERN CC[C@H](C)NS(=O)(=O)c1cn(C)nc1N ZINC000037471440 171344852 /nfs/dbraw/zinc/34/48/52/171344852.db2.gz CVAMQDACWOFAAO-LURJTMIESA-N 0 0 232.309 0.079 10 0 BCAERN CC[C@H](C)NS(=O)(=O)c1ccc(NN)nc1 ZINC000021035667 171345223 /nfs/dbraw/zinc/34/52/23/171345223.db2.gz KTHYTSZPTCJDGM-ZETCQYMHSA-N 0 0 244.320 0.444 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC(N)=O)C(C)C ZINC000036134818 171369272 /nfs/dbraw/zinc/36/92/72/171369272.db2.gz KUYXXOXWZZGZFN-WCBMZHEXSA-N 0 0 229.324 0.082 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)N1CCCC1 ZINC000046467106 171373223 /nfs/dbraw/zinc/37/32/23/171373223.db2.gz JWDOQPQDZZLNJB-DTWKUNHWSA-N 0 0 227.308 0.692 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@@H](C)COC)C(=O)OC ZINC000103359388 171373844 /nfs/dbraw/zinc/37/38/44/171373844.db2.gz QVESTZKSDGPBAP-LPEHRKFASA-N 0 0 245.319 0.973 10 0 BCAERN CC[C@H](C)[C@@H](O)C(=O)N[C@H](C)C(=O)OC ZINC000308757846 171375205 /nfs/dbraw/zinc/37/52/05/171375205.db2.gz UOKUPRSUYRDFEB-XLPZGREQSA-N 0 0 217.265 0.071 10 0 BCAERN CC[C@H](C)[C@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000020554935 171398262 /nfs/dbraw/zinc/39/82/62/171398262.db2.gz JSWJUUZVBFJKOH-WDSKDSINSA-N 0 0 222.252 0.901 10 0 BCAERN CC[C@H](CO)NC(=O)c1cccc(F)c1N ZINC000082697556 171450417 /nfs/dbraw/zinc/45/04/17/171450417.db2.gz ZBYKWNJGKNZSMZ-SSDOTTSWSA-N 0 0 226.251 0.909 10 0 BCAERN C[C@H](O)CCNC(=O)C(C)(C)n1cc(N)cn1 ZINC000662471098 412186481 /nfs/dbraw/zinc/18/64/81/412186481.db2.gz KZVMXDCUHMKFFD-QMMMGPOBSA-N 0 0 240.307 0.088 10 0 BCAERN CC[C@H](NC(=O)[C@H]1C[C@@H]1C1CC1)C(N)=O ZINC000358029905 171508719 /nfs/dbraw/zinc/50/87/19/171508719.db2.gz XLENPUFHFJXQGN-VGMNWLOBSA-N 0 0 210.277 0.413 10 0 BCAERN CC[C@H]([NH2+]CCNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000095934294 171522217 /nfs/dbraw/zinc/52/22/17/171522217.db2.gz XMVYTXNLHWKVMR-QMMMGPOBSA-N 0 0 246.307 0.964 10 0 BCAERN CC[C@H](Nc1ncnc2[nH]ccc21)C(N)=O ZINC000292368336 171552852 /nfs/dbraw/zinc/55/28/52/171552852.db2.gz PIKSLXQZCQHGNA-ZETCQYMHSA-N 0 0 219.248 0.634 10 0 BCAERN NC(=O)N1CCCC[C@H](Nc2cc[nH]n2)C1 ZINC000616629552 412289835 /nfs/dbraw/zinc/28/98/35/412289835.db2.gz SGZCSZMOIVLCFR-QMMMGPOBSA-N 0 0 223.280 0.755 10 0 BCAERN O=C(NCCc1ccoc1)[C@H]1CC(F)(F)CN1 ZINC000662662846 412262670 /nfs/dbraw/zinc/26/26/70/412262670.db2.gz JFPRSSLMPKDAJV-SECBINFHSA-N 0 0 244.241 0.936 10 0 BCAERN CN1C[C@@H](CNC(=O)c2cccc(N)c2)CC1=O ZINC000662695606 412274254 /nfs/dbraw/zinc/27/42/54/412274254.db2.gz OEMIIZHJEASMRU-SECBINFHSA-N 0 0 247.298 0.477 10 0 BCAERN CC[C@H]1CCN1C(=O)[C@H]1CSCN1C(C)=O ZINC000336585075 171635364 /nfs/dbraw/zinc/63/53/64/171635364.db2.gz JHIYRMDBFFZGIM-VHSXEESVSA-N 0 0 242.344 0.919 10 0 BCAERN C[C@H](O)CNc1nc(F)ncc1Cl ZINC000575519689 412249842 /nfs/dbraw/zinc/24/98/42/412249842.db2.gz RGQLDMXBZZASCC-BYPYZUCNSA-N 0 0 205.620 1.062 10 0 BCAERN CNc1ccc(C(=O)N2C[C@H](C)C[C@H](O)C2)cn1 ZINC000401646099 412307690 /nfs/dbraw/zinc/30/76/90/412307690.db2.gz MUIVBJUGXJSXAY-KOLCDFICSA-N 0 0 249.314 0.966 10 0 BCAERN CC[C@H]1Nc2ccncc2S(=O)(=O)N1 ZINC000013555599 171683006 /nfs/dbraw/zinc/68/30/06/171683006.db2.gz WHKQNZOJJYEVAX-QMMMGPOBSA-N 0 0 213.262 0.522 10 0 BCAERN COC(=O)c1cc(NCC2CC(O)C2)ncn1 ZINC000603416737 412338382 /nfs/dbraw/zinc/33/83/82/412338382.db2.gz NNMQOHSFFADWJQ-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN CC[S@](=O)CC(=O)Nc1ccccc1N ZINC000040965395 171730080 /nfs/dbraw/zinc/73/00/80/171730080.db2.gz SDXPOBMTXNCGMP-OAHLLOKOSA-N 0 0 226.301 0.976 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2CCC[C@H](O)C2)nn1 ZINC000608752707 412293607 /nfs/dbraw/zinc/29/36/07/412293607.db2.gz KZEAPXBYECIDRT-SFYZADRCSA-N 0 0 236.275 0.291 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)[C@@H]1C[C@@H]1C)CC2 ZINC000114862537 172014982 /nfs/dbraw/zinc/01/49/82/172014982.db2.gz SOLWTLCEYUOXLA-IVZWLZJFSA-N 0 0 248.330 0.928 10 0 BCAERN CCc1nc2ncc3c(ccoc3=O)n2n1 ZINC000072416007 172015165 /nfs/dbraw/zinc/01/51/65/172015165.db2.gz RASRQXOPCCHIFI-UHFFFAOYSA-N 0 0 216.200 0.793 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)NC1CC1)CC2 ZINC000114875365 172015402 /nfs/dbraw/zinc/01/54/02/172015402.db2.gz BVPPIVJYWZAXHA-VIFPVBQESA-N 0 0 249.318 0.617 10 0 BCAERN CCc1ncc(OC2CC2)cc1S(N)(=O)=O ZINC000095724520 172023950 /nfs/dbraw/zinc/02/39/50/172023950.db2.gz CRAWXPFJPLSVIQ-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1nn([C@@H]2CCS(=O)(=O)C2)c(N)c1C ZINC000036938564 172045458 /nfs/dbraw/zinc/04/54/58/172045458.db2.gz CMTVRANKQGCANZ-MRVPVSSYSA-N 0 0 243.332 0.696 10 0 BCAERN CCc1nnnn1-c1ccc(N)cc1OC ZINC000036335793 172068272 /nfs/dbraw/zinc/06/82/72/172068272.db2.gz DODUJHXHPVGGPS-UHFFFAOYSA-N 0 0 219.248 0.816 10 0 BCAERN CCc1noc(C)c1C(=O)NCc1nc[nH]n1 ZINC000037920916 172076357 /nfs/dbraw/zinc/07/63/57/172076357.db2.gz KKEHURCEMFRCSO-UHFFFAOYSA-N 0 0 235.247 0.594 10 0 BCAERN CCn1c(=O)[nH]c2ccc(N)cc2c1=O ZINC000082319146 172131843 /nfs/dbraw/zinc/13/18/43/172131843.db2.gz ZIRUOSXZAKFSCI-UHFFFAOYSA-N 0 0 205.217 0.292 10 0 BCAERN CCn1c(=O)[nH]c(=O)c2cc(C(C)=O)c(C)nc21 ZINC000072416706 172132094 /nfs/dbraw/zinc/13/20/94/172132094.db2.gz PCVCQCZPQAZZIM-UHFFFAOYSA-N 0 0 247.254 0.616 10 0 BCAERN CCn1c(=O)[nH]c2cc(C)n(C)c2c1=O ZINC000073665616 172132694 /nfs/dbraw/zinc/13/26/94/172132694.db2.gz RYMHYBOBYBXEIE-UHFFFAOYSA-N 0 0 207.233 0.357 10 0 BCAERN CCn1c(C)nnc1CN(CCO)CC(F)F ZINC000194867372 172138783 /nfs/dbraw/zinc/13/87/83/172138783.db2.gz QXSDVQGTMWNVDI-UHFFFAOYSA-N 0 0 248.277 0.666 10 0 BCAERN CCn1c(C)nnc1CN(C)[C@H](C)CO ZINC000305692261 172139896 /nfs/dbraw/zinc/13/98/96/172139896.db2.gz RYAJVGCSTJUTLZ-MRVPVSSYSA-N 0 0 212.297 0.419 10 0 BCAERN CCn1c(Sc2ccncc2N)n[nH]c1=O ZINC000061593918 172147778 /nfs/dbraw/zinc/14/77/78/172147778.db2.gz NMJRVCNCEXBVDO-UHFFFAOYSA-N 0 0 237.288 0.720 10 0 BCAERN CCn1c(Sc2ncccc2N)n[nH]c1=O ZINC000061593905 172147904 /nfs/dbraw/zinc/14/79/04/172147904.db2.gz LESGAYWZSGOZPT-UHFFFAOYSA-N 0 0 237.288 0.720 10 0 BCAERN CCn1cc(N)c(=O)n(Cc2cccnc2)c1=O ZINC000104296781 172178132 /nfs/dbraw/zinc/17/81/32/172178132.db2.gz QVNVKULTAFCFKT-UHFFFAOYSA-N 0 0 246.270 0.055 10 0 BCAERN CCn1cc(N)cc1C(=O)N1CC[C@H](O)C1 ZINC000061707196 172178391 /nfs/dbraw/zinc/17/83/91/172178391.db2.gz MKZPWLZRHVYFDO-VIFPVBQESA-N 0 0 223.276 0.297 10 0 BCAERN CCn1cc(N)cc1C(=O)N(C)CCO ZINC000036862699 172178597 /nfs/dbraw/zinc/17/85/97/172178597.db2.gz JIEMDRXHLAHOGY-UHFFFAOYSA-N 0 0 211.265 0.155 10 0 BCAERN CCn1ccc(=O)n(Cc2ccco2)c1=O ZINC000104295583 172200359 /nfs/dbraw/zinc/20/03/59/172200359.db2.gz LZUUYYXXVNRDCZ-UHFFFAOYSA-N 0 0 220.228 0.671 10 0 BCAERN CCn1cccc1C(=O)NCC(=O)OC ZINC000036855726 172203693 /nfs/dbraw/zinc/20/36/93/172203693.db2.gz MWLFJDQEJQNPML-UHFFFAOYSA-N 0 0 210.233 0.411 10 0 BCAERN CCn1ccnc(NCc2cnc(C)cn2)c1=O ZINC000061766860 172212430 /nfs/dbraw/zinc/21/24/30/172212430.db2.gz SLQCLRCZQBPBSH-UHFFFAOYSA-N 0 0 245.286 0.974 10 0 BCAERN CCn1ccnc1CS(=O)(=O)NC1CC1 ZINC000095091279 172226554 /nfs/dbraw/zinc/22/65/54/172226554.db2.gz QEDNXKOZYZNLGD-UHFFFAOYSA-N 0 0 229.305 0.485 10 0 BCAERN CCn1ccnc1[C@@H](C)S(=O)(=O)NC ZINC000095091266 172229441 /nfs/dbraw/zinc/22/94/41/172229441.db2.gz FOVLQNFPMWNBLB-SSDOTTSWSA-N 0 0 217.294 0.513 10 0 BCAERN CCn1cnnc1Cc1csc(N)n1 ZINC000054497686 172236610 /nfs/dbraw/zinc/23/66/10/172236610.db2.gz YJIJDEODIGYXIJ-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN CCn1ncnc1CN1C[C@H](F)C[C@H]1CO ZINC000365834187 172280796 /nfs/dbraw/zinc/28/07/96/172280796.db2.gz BFKOBHMKEKGESL-BDAKNGLRSA-N 0 0 228.271 0.203 10 0 BCAERN CCn1ncnc1[C@@H]1CC(=O)Nc2n[nH]cc21 ZINC000065461833 172285311 /nfs/dbraw/zinc/28/53/11/172285311.db2.gz DIDXUCIONAEXEA-ZCFIWIBFSA-N 0 0 232.247 0.495 10 0 BCAERN CN(C(=O)CC[NH3+])c1ccccc1C(=O)[O-] ZINC000040470349 172304602 /nfs/dbraw/zinc/30/46/02/172304602.db2.gz HVRWXIJKNOBEQO-UHFFFAOYSA-N 0 0 222.244 0.696 10 0 BCAERN CN(C(=O)[C@@H]1CCCC(=O)N1)[C@@H]1CCC[C@H]1O ZINC000329270391 172326418 /nfs/dbraw/zinc/32/64/18/172326418.db2.gz HBOGWVMSAAWRLG-IVZWLZJFSA-N 0 0 240.303 0.867 10 0 BCAERN CN(C(=O)[C@@H]1CCC[NH2+]1)C(C)(C)C(=O)[O-] ZINC000061150781 172327191 /nfs/dbraw/zinc/32/71/91/172327191.db2.gz PIYSWEWKPOROLW-ZETCQYMHSA-N 0 0 214.265 0.060 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)C1CCCC1 ZINC000110348004 172334965 /nfs/dbraw/zinc/33/49/65/172334965.db2.gz FVWVGQFOLKKWGP-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN CN(C(=O)c1c[nH]nc1N)C1CCOCC1 ZINC000036322057 172336461 /nfs/dbraw/zinc/33/64/61/172336461.db2.gz VZLVGVGQIVUNBI-UHFFFAOYSA-N 0 0 224.264 0.243 10 0 BCAERN CN(C(=O)c1cc[nH]c(=O)c1)[C@@H]1CCOC1 ZINC000156293744 172339411 /nfs/dbraw/zinc/33/94/11/172339411.db2.gz HOPUYQXQXHXAQR-SECBINFHSA-N 0 0 222.244 0.236 10 0 BCAERN CN(C)C(=O)CCS(=O)(=O)c1ccccc1 ZINC000007055668 172361247 /nfs/dbraw/zinc/36/12/47/172361247.db2.gz GGSXGKSEGVPPFQ-UHFFFAOYSA-N 0 0 241.312 0.939 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(N)c2nonc21 ZINC000035675722 172364408 /nfs/dbraw/zinc/36/44/08/172364408.db2.gz XQQNULJGYUYPER-UHFFFAOYSA-N 0 0 249.274 0.329 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(N)nc1 ZINC000037270817 172364432 /nfs/dbraw/zinc/36/44/32/172364432.db2.gz FZIJSBUWPNQJJH-UHFFFAOYSA-N 0 0 208.265 0.188 10 0 BCAERN CN(C)C(=O)CNC(=O)Nc1cccc(N)c1 ZINC000037225656 172368951 /nfs/dbraw/zinc/36/89/51/172368951.db2.gz LHEACUOZBLNGFZ-UHFFFAOYSA-N 0 0 236.275 0.479 10 0 BCAERN CN(C)C(=O)CNc1nccnc1N(C)C ZINC000302201252 172373063 /nfs/dbraw/zinc/37/30/63/172373063.db2.gz SBJWHSXTKPKAHH-UHFFFAOYSA-N 0 0 223.280 0.043 10 0 BCAERN CN(C)C(=O)CNc1ncnc(Cl)c1N ZINC000062362641 172373297 /nfs/dbraw/zinc/37/32/97/172373297.db2.gz KOWBJTWQAWZHBZ-UHFFFAOYSA-N 0 0 229.671 0.212 10 0 BCAERN CN(C)C(=O)COc1cccc(C(N)=S)c1 ZINC000019515623 172373208 /nfs/dbraw/zinc/37/32/08/172373208.db2.gz JZUCDIZSSKUGKT-UHFFFAOYSA-N 0 0 238.312 0.788 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1ccnn1C ZINC000122724155 172386223 /nfs/dbraw/zinc/38/62/23/172386223.db2.gz NZYALJIAXIADJB-LLVKDONJSA-N 0 0 236.319 0.473 10 0 BCAERN CN(C)C(=O)c1cc(F)c(NN)c(F)c1 ZINC000063007529 172389151 /nfs/dbraw/zinc/38/91/51/172389151.db2.gz ZFXHURGDJRVACX-UHFFFAOYSA-N 0 0 215.203 0.952 10 0 BCAERN CN(C)C(=O)c1ccnc(N)c1OC1CC1 ZINC000095724130 172392027 /nfs/dbraw/zinc/39/20/27/172392027.db2.gz MXHAAVNDYLOCBS-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cncc(N)c1OC1CC1 ZINC000095713835 172392387 /nfs/dbraw/zinc/39/23/87/172392387.db2.gz PMDKXWPBIMYHGB-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1ncc(OC2CC2)cc1N ZINC000095725207 172394093 /nfs/dbraw/zinc/39/40/93/172394093.db2.gz GDNZTUNCIVLAKJ-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)CCCS(=O)(=O)c1cccc(N)c1 ZINC000019789053 172445235 /nfs/dbraw/zinc/44/52/35/172445235.db2.gz URYABIAHKHHTQZ-UHFFFAOYSA-N 0 0 242.344 0.994 10 0 BCAERN CN(C)S(=O)(=O)c1ccsc1CO ZINC000020215601 172517230 /nfs/dbraw/zinc/51/72/30/172517230.db2.gz WAZSUNMMZMZEEY-UHFFFAOYSA-N 0 0 221.303 0.491 10 0 BCAERN CN(C)S(=O)(=O)c1ccc(CO)o1 ZINC000032500904 172517295 /nfs/dbraw/zinc/51/72/95/172517295.db2.gz UXNSHRIOOJPJNG-UHFFFAOYSA-N 0 0 205.235 0.022 10 0 BCAERN C[NH+](C)[C@H]1C(C(=O)[O-])=NC=C[C@H]1OC1CC1 ZINC000095720072 172535813 /nfs/dbraw/zinc/53/58/13/172535813.db2.gz JEXFNLKOYDWESY-PSASIEDQSA-N 0 0 224.260 0.517 10 0 BCAERN CN(C)c1cc(-c2nc(N)n[nH]2)ccn1 ZINC000029395937 172543333 /nfs/dbraw/zinc/54/33/33/172543333.db2.gz LJSSPQRYKZTFBZ-UHFFFAOYSA-N 0 0 204.237 0.515 10 0 BCAERN CN(C)c1cc(OC2CC2)cnc1C(N)=O ZINC000095720145 172545931 /nfs/dbraw/zinc/54/59/31/172545931.db2.gz BKFKJGSTVAOBGU-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CN(C)c1nc(Cl)nc(NC(C)(C)CO)n1 ZINC000061537400 172576169 /nfs/dbraw/zinc/57/61/69/172576169.db2.gz MPBUCLSTTHTIJT-UHFFFAOYSA-N 0 0 245.714 0.774 10 0 BCAERN CN(C)c1nccnc1N[C@H]1CCOC1 ZINC000302184025 172586259 /nfs/dbraw/zinc/58/62/59/172586259.db2.gz GMFHCQHRWLDXSN-QMMMGPOBSA-N 0 0 208.265 0.743 10 0 BCAERN CN(CC1(O)CCCC1)C(=O)N1CCOCC1 ZINC000124569395 172643075 /nfs/dbraw/zinc/64/30/75/172643075.db2.gz TWEKTIZJZWCKCR-UHFFFAOYSA-N 0 0 242.319 0.676 10 0 BCAERN CN(CC1CC(O)C1)C(=O)NC1CCC1 ZINC000127531812 172646059 /nfs/dbraw/zinc/64/60/59/172646059.db2.gz JEQUJFZXXZRHCX-UHFFFAOYSA-N 0 0 212.293 0.951 10 0 BCAERN CN(C[C@@H]1CCCCO1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361524 172808692 /nfs/dbraw/zinc/80/86/92/172808692.db2.gz GZKUKPCFMNXHBJ-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN CN(C[C@@H]1CCC[C@H]1O)C(=O)N1CCOCC1 ZINC000305372784 172815187 /nfs/dbraw/zinc/81/51/87/172815187.db2.gz YCOWZMWTPKZEIV-WDEREUQCSA-N 0 0 242.319 0.531 10 0 BCAERN CN1CCC[C@H]([N@H+](C)C(C)(C)C(=O)[O-])C1 ZINC000053250785 173043711 /nfs/dbraw/zinc/04/37/11/173043711.db2.gz BCDSUJBYTDPCFR-VIFPVBQESA-N 0 0 214.309 0.876 10 0 BCAERN C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)C(=O)[O-] ZINC000309679687 173058792 /nfs/dbraw/zinc/05/87/92/173058792.db2.gz MWOZABBUQODJBV-DTWKUNHWSA-N 0 0 226.276 0.156 10 0 BCAERN CN1CCN(C(=O)c2ccc(N)c(N)c2)CC1 ZINC000021982424 173071664 /nfs/dbraw/zinc/07/16/64/173071664.db2.gz MPLUORBCRRXCBP-UHFFFAOYSA-N 0 0 234.303 0.239 10 0 BCAERN CN1CCN(CC(=O)c2ccccc2)C(=O)C1=O ZINC000061797833 173078330 /nfs/dbraw/zinc/07/83/30/173078330.db2.gz GGZRILAAKUSJFY-UHFFFAOYSA-N 0 0 246.266 0.170 10 0 BCAERN CN1CCN(NC(=O)/C=C\c2ccco2)CC1 ZINC000034869629 173090965 /nfs/dbraw/zinc/09/09/65/173090965.db2.gz KBHZQOZOVXUMRG-PLNGDYQASA-N 0 0 235.287 0.571 10 0 BCAERN CN1CCN(NCc2ccc(O)cc2)CC1 ZINC000075423619 173091616 /nfs/dbraw/zinc/09/16/16/173091616.db2.gz LXNTWUDFMAFZIE-UHFFFAOYSA-N 0 0 221.304 0.644 10 0 BCAERN CN1CCO[C@@H](CN[C@H]2CCn3ccnc32)C1 ZINC000294169478 173103163 /nfs/dbraw/zinc/10/31/63/173103163.db2.gz RFNYWBNMRRXVDJ-QWRGUYRKSA-N 0 0 236.319 0.248 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC000109264645 173107617 /nfs/dbraw/zinc/10/76/17/173107617.db2.gz FUJQKRCFNLYVPT-SNVBAGLBSA-N 0 0 223.276 0.075 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@H]2CC2(C)C)C1 ZINC000119858099 173108222 /nfs/dbraw/zinc/10/82/22/173108222.db2.gz BTJCFJGMBVMRAL-NXEZZACHSA-N 0 0 226.320 0.479 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2cc(C(=O)[O-])ccn2)C1 ZINC000042549468 173125867 /nfs/dbraw/zinc/12/58/67/173125867.db2.gz HIVQNEBTHHNMOD-SECBINFHSA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2cccc(C(=O)[O-])n2)C1 ZINC000051043677 173126419 /nfs/dbraw/zinc/12/64/19/173126419.db2.gz FVQHHRUZXZYVNA-MRVPVSSYSA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@H](n2cnnc2SCC(=O)[O-])C1 ZINC000042548425 173158513 /nfs/dbraw/zinc/15/85/13/173158513.db2.gz BOTKDUXKVWNHJI-ZETCQYMHSA-N 0 0 242.304 0.331 10 0 BCAERN CN1CC[C@](C(=O)[O-])([NH+]2CCCCC2)C1 ZINC000061992045 173162574 /nfs/dbraw/zinc/16/25/74/173162574.db2.gz XWPGNSVVHZDXDO-NSHDSACASA-N 0 0 212.293 0.631 10 0 BCAERN C[N@@H+]1CCc2c(N)c(C(=O)[O-])ccc2C1 ZINC000050225685 173169291 /nfs/dbraw/zinc/16/92/91/173169291.db2.gz UINWHWUTTZROAL-UHFFFAOYSA-N 0 0 206.245 0.955 10 0 BCAERN CN1CCc2ncnc(NCCCO)c2C1 ZINC000299563224 173174892 /nfs/dbraw/zinc/17/48/92/173174892.db2.gz DUEKAMIKXCUBQJ-UHFFFAOYSA-N 0 0 222.292 0.259 10 0 BCAERN Cn1cc2[nH]c(N3CCCC3)ncc-2c1=O ZINC000033901175 173202598 /nfs/dbraw/zinc/20/25/98/173202598.db2.gz FFNNWPRCYPVLOF-UHFFFAOYSA-N 0 0 218.260 0.662 10 0 BCAERN CNC(=O)CN(C)C(=O)c1cccc(C)c1N ZINC000037269950 173267436 /nfs/dbraw/zinc/26/74/36/173267436.db2.gz JWIOHCBKBUKQNU-UHFFFAOYSA-N 0 0 235.287 0.395 10 0 BCAERN CNC(=O)CN(C)[C@@H]1CNc2ccccc2C1 ZINC000037761123 173269024 /nfs/dbraw/zinc/26/90/24/173269024.db2.gz YZJNUYOWRDYYGA-NSHDSACASA-N 0 0 233.315 0.701 10 0 BCAERN CNC(=O)CN(C)c1ncc(N)cc1C ZINC000052812656 173271231 /nfs/dbraw/zinc/27/12/31/173271231.db2.gz ZBQBRSXUQDNKBB-UHFFFAOYSA-N 0 0 208.265 0.154 10 0 BCAERN CNC(=O)CN(C)c1ccc(N)cc1F ZINC000037270761 173271486 /nfs/dbraw/zinc/27/14/86/173271486.db2.gz HCLZANFJFIRTQX-UHFFFAOYSA-N 0 0 211.240 0.590 10 0 BCAERN CNC(=O)CN1c2ccc(F)cc2C(=O)C1=O ZINC000019967074 173273318 /nfs/dbraw/zinc/27/33/18/173273318.db2.gz IFPKTHHKNRWCLW-UHFFFAOYSA-N 0 0 236.202 0.101 10 0 BCAERN CNC(=O)CN1CCc2cccc(N)c2C1 ZINC000082790057 173275329 /nfs/dbraw/zinc/27/53/29/173275329.db2.gz BVZIZLYBXNKNMY-UHFFFAOYSA-N 0 0 219.288 0.373 10 0 BCAERN CNC(=O)CNC(=O)c1cc(Cl)ccc1N ZINC000037224570 173276569 /nfs/dbraw/zinc/27/65/69/173276569.db2.gz SZQWIWVBZMXXQA-UHFFFAOYSA-N 0 0 241.678 0.398 10 0 BCAERN CNC(=O)COc1ccc(C(N)=S)cc1 ZINC000019485384 173279439 /nfs/dbraw/zinc/27/94/39/173279439.db2.gz LATAQZTVYGRTJW-UHFFFAOYSA-N 0 0 224.285 0.446 10 0 BCAERN CNC(=O)Cc1nc(-c2ccccn2)n[nH]1 ZINC000032607163 173283732 /nfs/dbraw/zinc/28/37/32/173283732.db2.gz KONBEAXJQQNDIH-UHFFFAOYSA-N 0 0 217.232 0.155 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2ccc(F)cc21 ZINC000052122925 173284060 /nfs/dbraw/zinc/28/40/60/173284060.db2.gz QBISSGVTKUNMDO-UHFFFAOYSA-N 0 0 222.223 0.504 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2cc(F)ccc21 ZINC000036899711 173284145 /nfs/dbraw/zinc/28/41/45/173284145.db2.gz AUTPHPCGXOPUNF-UHFFFAOYSA-N 0 0 222.223 0.504 10 0 BCAERN CNC(=O)Cn1cnc2cc(N)ccc21 ZINC000052852488 173284386 /nfs/dbraw/zinc/28/43/86/173284386.db2.gz UQIUGOZPWUVYPT-UHFFFAOYSA-N 0 0 204.233 0.365 10 0 BCAERN CNC(=O)N1CCC(Nc2cccnn2)CC1 ZINC000172589591 173284900 /nfs/dbraw/zinc/28/49/00/173284900.db2.gz YKBQXEGDDBTZEY-UHFFFAOYSA-N 0 0 235.291 0.692 10 0 BCAERN CNC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1 ZINC000131931299 173285583 /nfs/dbraw/zinc/28/55/83/173285583.db2.gz WKTKAGYVGXKEOO-ONGXEEELSA-N 0 0 212.293 0.953 10 0 BCAERN CNC(=O)NC(=O)CSc1ccccc1N ZINC000037035374 173287916 /nfs/dbraw/zinc/28/79/16/173287916.db2.gz FABFKJUZUWYYIQ-UHFFFAOYSA-N 0 0 239.300 0.817 10 0 BCAERN CNC(=O)[C@@H](C)N(C)Cc1ccccc1N ZINC000035360949 173294539 /nfs/dbraw/zinc/29/45/39/173294539.db2.gz OSWGSUDDIKIGMP-SECBINFHSA-N 0 0 221.304 0.835 10 0 BCAERN CNC(=O)[C@@H](C)NC1=NC(C)(C)CS1 ZINC000042572475 173294578 /nfs/dbraw/zinc/29/45/78/173294578.db2.gz QFZKOYADQJAFIE-ZCFIWIBFSA-N 0 0 215.322 0.592 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1sccc1N ZINC000042560029 173294721 /nfs/dbraw/zinc/29/47/21/173294721.db2.gz RIDXVQXBUSSRDH-RXMQYKEDSA-N 0 0 227.289 0.195 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1cccc(C)c1N ZINC000042559839 173294862 /nfs/dbraw/zinc/29/48/62/173294862.db2.gz GURBYGAAGFKMOR-MRVPVSSYSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@@H](C)NC1=NC[C@H](C)S1 ZINC000042572489 173295009 /nfs/dbraw/zinc/29/50/09/173295009.db2.gz SKCISSCOYGUATE-NTSWFWBYSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(C(N)=S)cn1 ZINC000042573393 173295574 /nfs/dbraw/zinc/29/55/74/173295574.db2.gz UYMGIGZLLYSXKD-ZCFIWIBFSA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@@H](C)Nc1cc(F)ccc1N ZINC000052121406 173295691 /nfs/dbraw/zinc/29/56/91/173295691.db2.gz CGZVUBWEHKUXNI-ZCFIWIBFSA-N 0 0 211.240 0.954 10 0 BCAERN CNC(=O)[C@@H](C)N[C@H]1COc2cc(O)ccc21 ZINC000042560756 173295834 /nfs/dbraw/zinc/29/58/34/173295834.db2.gz PSTKAMQYOBABSD-XCBNKYQSSA-N 0 0 236.271 0.550 10 0 BCAERN CNC(=O)[C@@H](C)Sc1ncccc1N ZINC000037190925 173295921 /nfs/dbraw/zinc/29/59/21/173295921.db2.gz XPAAWTBQMIHFET-ZCFIWIBFSA-N 0 0 211.290 0.890 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)Cc1cccc(N)c1 ZINC000052923908 173296007 /nfs/dbraw/zinc/29/60/07/173296007.db2.gz JIYPEUUSKFVRQB-MRVPVSSYSA-N 0 0 236.271 0.489 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(F)cc1N ZINC000052064910 173296042 /nfs/dbraw/zinc/29/60/42/173296042.db2.gz OEKULXPPZNYJKO-ZCFIWIBFSA-N 0 0 212.224 0.921 10 0 BCAERN CNC(=O)[C@@H](C)Sc1nnc(N)s1 ZINC000020306873 173296202 /nfs/dbraw/zinc/29/62/02/173296202.db2.gz CHDHCTCVQSPYIV-GSVOUGTGSA-N 0 0 218.307 0.347 10 0 BCAERN CNC(=O)[C@@H](Nc1ncns1)C(C)C ZINC000301849358 173297409 /nfs/dbraw/zinc/29/74/09/173297409.db2.gz DAZMWEBXIDNEIP-LURJTMIESA-N 0 0 214.294 0.721 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1cc(N)ccc1F ZINC000042559894 173302269 /nfs/dbraw/zinc/30/22/69/173302269.db2.gz XJFFDIBQEJIBBY-LURJTMIESA-N 0 0 239.250 0.272 10 0 BCAERN CNC(=O)[C@H](C)NC1=NC[C@H](C)S1 ZINC000042572486 173302327 /nfs/dbraw/zinc/30/23/27/173302327.db2.gz SKCISSCOYGUATE-WDSKDSINSA-N 0 0 201.295 0.202 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1ccccc1N ZINC000042559754 173302580 /nfs/dbraw/zinc/30/25/80/173302580.db2.gz DYHRFXRMTFEOES-ZETCQYMHSA-N 0 0 221.260 0.133 10 0 BCAERN CNC(=O)[C@H](C)NCC(=O)Nc1ccccc1C ZINC000042569930 173302650 /nfs/dbraw/zinc/30/26/50/173302650.db2.gz OCHMLHJOGYPQAW-JTQLQIEISA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@H](C)NC1=NC(C)(C)CS1 ZINC000042572473 173302673 /nfs/dbraw/zinc/30/26/73/173302673.db2.gz QFZKOYADQJAFIE-LURJTMIESA-N 0 0 215.322 0.592 10 0 BCAERN CNC(=O)[C@H](C)NCc1nc(C)c(C)o1 ZINC000042562460 173302828 /nfs/dbraw/zinc/30/28/28/173302828.db2.gz FXVKKFIZVDHBIS-ZETCQYMHSA-N 0 0 211.265 0.516 10 0 BCAERN CNC(=O)[C@H](C)NCc1cccc(OC)n1 ZINC000069637602 173302992 /nfs/dbraw/zinc/30/29/92/173302992.db2.gz SYUVETFMPRBDBB-QMMMGPOBSA-N 0 0 223.276 0.314 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(N)c2nonc21 ZINC000042561338 173304091 /nfs/dbraw/zinc/30/40/91/173304091.db2.gz RSMFSJWSTQQRGW-YFKPBYRVSA-N 0 0 235.247 0.351 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)c1ccc(N)c(F)c1 ZINC000054413836 173304494 /nfs/dbraw/zinc/30/44/94/173304494.db2.gz CWBFQNMQTJOORI-LURJTMIESA-N 0 0 240.234 0.699 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)Nc1cccnc1 ZINC000124726914 173306723 /nfs/dbraw/zinc/30/67/23/173306723.db2.gz VOGFSLRCADRPAT-SNVBAGLBSA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)[C@H]1CCCN1Cc1ccnc(NC)c1 ZINC000052730733 173306910 /nfs/dbraw/zinc/30/69/10/173306910.db2.gz XRWRDHFVNWLYQK-LLVKDONJSA-N 0 0 248.330 0.834 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1c(N)c(C)nn1C ZINC000042393425 173307800 /nfs/dbraw/zinc/30/78/00/173307800.db2.gz NLFUXIZLXYUYFJ-MRVPVSSYSA-N 0 0 237.307 0.026 10 0 BCAERN CNC(=O)c1cc(-n2ccnc2C)ccn1 ZINC000104155485 173309110 /nfs/dbraw/zinc/30/91/10/173309110.db2.gz ICPFFILJQDYQIL-UHFFFAOYSA-N 0 0 216.244 0.935 10 0 BCAERN CNC(=O)c1ccc(NC(=O)CC(C)=O)cc1 ZINC000019410617 173310811 /nfs/dbraw/zinc/31/08/11/173310811.db2.gz LDSWSFFINCCPBF-UHFFFAOYSA-N 0 0 234.255 0.964 10 0 BCAERN CNC(=S)NCCCCc1c[nH]cn1 ZINC000013831238 173315858 /nfs/dbraw/zinc/31/58/58/173315858.db2.gz HXRBAVXGYZUSED-UHFFFAOYSA-N 0 0 212.322 0.826 10 0 in-vitro BCAERN C[NH2+]C(C)(C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000061317935 173317643 /nfs/dbraw/zinc/31/76/43/173317643.db2.gz KMLOJXSVYHFNFL-ZETCQYMHSA-N 0 0 214.265 0.060 10 0 BCAERN CNC1(C(=O)OC)Cc2ccccc2C1 ZINC000037447956 173321642 /nfs/dbraw/zinc/32/16/42/173321642.db2.gz KAGNUGARVYCFNQ-UHFFFAOYSA-N 0 0 205.257 0.916 10 0 BCAERN CNC1(c2nccs2)CCS(=O)(=O)CC1 ZINC000042333196 173321968 /nfs/dbraw/zinc/32/19/68/173321968.db2.gz ZWSUQRWLWWBLOO-UHFFFAOYSA-N 0 0 246.357 0.766 10 0 BCAERN C[NH2+]CCCC[C@@H](C(=O)[O-])c1c[nH]cn1 ZINC000026250517 173346019 /nfs/dbraw/zinc/34/60/19/173346019.db2.gz FKWZRTDRIWYJKY-MRVPVSSYSA-N 0 0 211.265 0.968 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000104266994 173347737 /nfs/dbraw/zinc/34/77/37/173347737.db2.gz IMXKCOMSQAWVHF-VHSXEESVSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]CCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000042430528 173348241 /nfs/dbraw/zinc/34/82/41/173348241.db2.gz MRHNELRPZHBNMF-NXEZZACHSA-N 0 0 242.319 0.603 10 0 BCAERN C[NH2+]Cc1ccccc1NC(=O)NCC(=O)[O-] ZINC000042430974 173390711 /nfs/dbraw/zinc/39/07/11/173390711.db2.gz ATRZJAAGFMVPKF-UHFFFAOYSA-N 0 0 237.259 0.612 10 0 BCAERN CNc1ccc(S(N)(=O)=O)cc1O ZINC000095723234 173480588 /nfs/dbraw/zinc/48/05/88/173480588.db2.gz MBEONAFUVCZQSG-UHFFFAOYSA-N 0 0 202.235 0.081 10 0 BCAERN CNc1nc2cc3c(cc2[nH]1)nc[nH]c3=O ZINC000095921288 173488178 /nfs/dbraw/zinc/48/81/78/173488178.db2.gz DGRUEIDKEKQZFU-UHFFFAOYSA-N 0 0 215.216 0.841 10 0 in-vitro BCAERN CNc1snnc1CN1CCC[C@H]1C(N)=O ZINC000050812474 173490976 /nfs/dbraw/zinc/49/09/76/173490976.db2.gz FPXRPRLJBDNAFI-ZETCQYMHSA-N 0 0 241.320 0.030 10 0 BCAERN COC(=O)/C=C1/S[C@](C)(OC)NC1=O ZINC000035549320 173497558 /nfs/dbraw/zinc/49/75/58/173497558.db2.gz YMDOTCWRQCVMTM-ZJELKQJVSA-N 0 0 217.246 0.226 10 0 BCAERN COC(=O)C1(NCC(F)(F)F)CCOCC1 ZINC000037973634 173514094 /nfs/dbraw/zinc/51/40/94/173514094.db2.gz XRWTVJDKAWPHLU-UHFFFAOYSA-N 0 0 241.209 0.861 10 0 BCAERN COC(=O)CN(C)C(=O)c1cnoc1C ZINC000035177007 173575709 /nfs/dbraw/zinc/57/57/09/173575709.db2.gz XYOYWINPOJAQRW-UHFFFAOYSA-N 0 0 212.205 0.228 10 0 BCAERN COC(=O)CNc1cn[nH]c(=O)c1Cl ZINC000073736205 173610859 /nfs/dbraw/zinc/61/08/59/173610859.db2.gz LLUXOHOMWQPSTG-UHFFFAOYSA-N 0 0 217.612 0.008 10 0 BCAERN COC(=O)C[C@@H](O)[C@@H]1COc2ccccc2O1 ZINC000095076231 173625970 /nfs/dbraw/zinc/62/59/70/173625970.db2.gz JLLZWHABSHWSGD-KCJUWKMLSA-N 0 0 238.239 0.750 10 0 BCAERN COC(=O)C[C@@H]1CCCCN1C(=O)CC(C)=O ZINC000038102009 173626513 /nfs/dbraw/zinc/62/65/13/173626513.db2.gz JOGVLNRKKNWBEA-JTQLQIEISA-N 0 0 241.287 0.910 10 0 BCAERN COC(=O)C[C@H](O)[C@@H]1COc2ccccc2O1 ZINC000095076230 173636145 /nfs/dbraw/zinc/63/61/45/173636145.db2.gz JLLZWHABSHWSGD-KWQFWETISA-N 0 0 238.239 0.750 10 0 BCAERN COC(=O)Cn1cc2c(cc(C)n(C)c2=O)n1 ZINC000072416717 173645910 /nfs/dbraw/zinc/64/59/10/173645910.db2.gz HUMWTJKJYNTYPO-UHFFFAOYSA-N 0 0 235.243 0.216 10 0 BCAERN COC(=O)Cn1cnc2ccc(N)cc2c1=O ZINC000035328598 173647723 /nfs/dbraw/zinc/64/77/23/173647723.db2.gz FPFRLSARVBOEGR-UHFFFAOYSA-N 0 0 233.227 0.152 10 0 BCAERN COC(=O)N1CC[C@@H](Nc2cnccn2)C1 ZINC000301428843 173653238 /nfs/dbraw/zinc/65/32/38/173653238.db2.gz FJYMTAKHUZGPRO-MRVPVSSYSA-N 0 0 222.248 0.729 10 0 BCAERN COC(=O)[C@@H](N[C@H](C)C(=O)NC(C)C)C(C)C ZINC000035084724 173712819 /nfs/dbraw/zinc/71/28/19/173712819.db2.gz IYRZZKNEWAHWGG-ZJUUUORDSA-N 0 0 244.335 0.687 10 0 BCAERN COC(=O)[C@@H]1CCCc2c1ccc[n+]2[O-] ZINC000205819780 173725284 /nfs/dbraw/zinc/72/52/84/173725284.db2.gz FBJXQUPZRLVOHB-SECBINFHSA-N 0 0 207.229 0.913 10 0 BCAERN COC(=O)[C@H](C)NCc1cn2ccccc2n1 ZINC000049800999 173785085 /nfs/dbraw/zinc/78/50/85/173785085.db2.gz DVAPETVJVOEWEP-VIFPVBQESA-N 0 0 233.271 0.985 10 0 BCAERN COC(=O)[C@H](C)Nc1c(N)c(C)nn1C ZINC000049352300 173787943 /nfs/dbraw/zinc/78/79/43/173787943.db2.gz ZRGAFLVHYOAMNC-LURJTMIESA-N 0 0 212.253 0.284 10 0 BCAERN COC(=O)[C@H](CO)Nc1cccc(OC)n1 ZINC000104150822 173798777 /nfs/dbraw/zinc/79/87/77/173798777.db2.gz CNUXYGIQEVQGKS-ZETCQYMHSA-N 0 0 226.232 0.036 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)Nc1cc(C)on1 ZINC000171355550 173829196 /nfs/dbraw/zinc/82/91/96/173829196.db2.gz SVVLMBLTMVTQHY-RQJHMYQMSA-N 0 0 224.216 0.731 10 0 BCAERN COC(=O)[C@H]1Cc2ccc(N)cc2CN1C(C)=O ZINC000211855473 173830572 /nfs/dbraw/zinc/83/05/72/173830572.db2.gz MNUAUZGHPDQDQW-GFCCVEGCSA-N 0 0 248.282 0.715 10 0 BCAERN COC(=O)c1ccc(=O)n2c1CCCC2 ZINC000034586043 173867909 /nfs/dbraw/zinc/86/79/09/173867909.db2.gz QRGWYGYVCJSIKS-UHFFFAOYSA-N 0 0 207.229 0.971 10 0 BCAERN COC(=O)c1ccc2[nH]c(=O)c3nccn3c2c1 ZINC000095836028 173888133 /nfs/dbraw/zinc/88/81/33/173888133.db2.gz FWGPDBBTRBUUNH-UHFFFAOYSA-N 0 0 243.222 0.962 10 0 BCAERN COC(=O)c1ccc2c(c1)C(=O)C(=O)N2C ZINC000003590615 173890636 /nfs/dbraw/zinc/89/06/36/173890636.db2.gz HENVEYFKOOGIOO-UHFFFAOYSA-N 0 0 219.196 0.632 10 0 BCAERN COC(=O)c1cccnc1-n1cnc(N)n1 ZINC000050046238 173901341 /nfs/dbraw/zinc/90/13/41/173901341.db2.gz KYQJWQUFNSHDGZ-UHFFFAOYSA-N 0 0 219.204 0.031 10 0 BCAERN COC(CNC(=O)c1cccc(N)c1)OC ZINC000040832221 173961360 /nfs/dbraw/zinc/96/13/60/173961360.db2.gz WMRRGFIPNSFUKA-UHFFFAOYSA-N 0 0 224.260 0.618 10 0 BCAERN COC1(OC)CC2(C1)C(=O)N[C@@H]2C(C)C ZINC000390822094 174009685 /nfs/dbraw/zinc/00/96/85/174009685.db2.gz BQUXVLLODVUBOL-MRVPVSSYSA-N 0 0 213.277 0.910 10 0 BCAERN COC1=C[C@H](O)C[C@@H]2CCO[C@]12OC ZINC000039090703 174014055 /nfs/dbraw/zinc/01/40/55/174014055.db2.gz USCXIQPICIHFKB-XKSSXDPKSA-N 0 0 200.234 0.661 10 0 BCAERN COC1=C[C@@H](O)C[C@@H]2CCO[C@]12OC ZINC000039090704 174014749 /nfs/dbraw/zinc/01/47/49/174014749.db2.gz USCXIQPICIHFKB-NRPADANISA-N 0 0 200.234 0.661 10 0 BCAERN COC1CCN([C@H]2C[C@@H](C)OC2=O)CC1 ZINC000069489888 174032551 /nfs/dbraw/zinc/03/25/51/174032551.db2.gz JXHHFWBPDZUOAW-SCZZXKLOSA-N 0 0 213.277 0.801 10 0 BCAERN COCC(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000126901980 174041597 /nfs/dbraw/zinc/04/15/97/174041597.db2.gz NKWACEHYZFXXSO-SNVBAGLBSA-N 0 0 238.291 0.163 10 0 BCAERN COCC(=O)Nc1c(C)nc(N(C)C)nc1C ZINC000224292070 174056932 /nfs/dbraw/zinc/05/69/32/174056932.db2.gz KBDVJSRHJVDSOE-UHFFFAOYSA-N 0 0 238.291 0.744 10 0 BCAERN COCC(=O)Nc1nnc([C@@H](C)N)s1 ZINC000058231385 174060794 /nfs/dbraw/zinc/06/07/94/174060794.db2.gz MMNBUKIGLGZPMF-SCSAIBSYSA-N 0 0 216.266 0.143 10 0 BCAERN COCC1(CSC[C@@H](O)CO)CCC1 ZINC000308569074 174106368 /nfs/dbraw/zinc/10/63/68/174106368.db2.gz JFNQFKNKPJJGNL-VIFPVBQESA-N 0 0 220.334 0.890 10 0 BCAERN COCCC(=O)N(C)c1ccncc1N ZINC000053730823 174121356 /nfs/dbraw/zinc/12/13/56/174121356.db2.gz FFQSFCKJBQIYEN-UHFFFAOYSA-N 0 0 209.249 0.663 10 0 BCAERN COCCC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000105855682 174124258 /nfs/dbraw/zinc/12/42/58/174124258.db2.gz TVIRTYNJXPFWLN-JTQLQIEISA-N 0 0 238.291 0.478 10 0 BCAERN COCCCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000345507473 174163394 /nfs/dbraw/zinc/16/33/94/174163394.db2.gz NBXHAJVSEDQSHL-ZJUUUORDSA-N 0 0 231.292 0.021 10 0 BCAERN COCCCC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000337695469 174167327 /nfs/dbraw/zinc/16/73/27/174167327.db2.gz AVCDAMUXTIBZLC-DTWKUNHWSA-N 0 0 228.292 0.196 10 0 BCAERN COCCCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177591528 174167664 /nfs/dbraw/zinc/16/76/64/174167664.db2.gz FZVHPXJVNPYSHC-VIFPVBQESA-N 0 0 238.291 0.656 10 0 BCAERN COCCC[N@H+](C)C[C@@]1(C(=O)[O-])CCCOC1 ZINC000104319970 174218468 /nfs/dbraw/zinc/21/84/68/174218468.db2.gz OBSDQVUMCLZAQZ-LBPRGKRZSA-N 0 0 245.319 0.836 10 0 BCAERN COCCC[N@H+](CCOC)[C@@H](C)C(=O)[O-] ZINC000042423130 174226009 /nfs/dbraw/zinc/22/60/09/174226009.db2.gz LEUFMVLKFOQHOR-VIFPVBQESA-N 0 0 219.281 0.444 10 0 BCAERN COCCCNC(=O)[C@@H](C)NCC(F)(F)F ZINC000034939946 174243760 /nfs/dbraw/zinc/24/37/60/174243760.db2.gz UJTBBMQYVQOUBH-SSDOTTSWSA-N 0 0 242.241 0.680 10 0 BCAERN COCCCNc1ncccc1C(N)=O ZINC000036924436 174252918 /nfs/dbraw/zinc/25/29/18/174252918.db2.gz IJMDCXWBCYWANT-UHFFFAOYSA-N 0 0 209.249 0.629 10 0 BCAERN COCCN(CC(C)C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110351613 174287213 /nfs/dbraw/zinc/28/72/13/174287213.db2.gz XXZRJKLMQUHORD-JTQLQIEISA-N 0 0 242.319 0.254 10 0 BCAERN COCCN1CCN(C(=O)C2CCC2)C[C@H]1C ZINC000117288317 174308382 /nfs/dbraw/zinc/30/83/82/174308382.db2.gz AOUVEOWUPZZMIO-LLVKDONJSA-N 0 0 240.347 0.966 10 0 BCAERN COCCNC(=O)Cn1cccc1C=O ZINC000033508745 174322313 /nfs/dbraw/zinc/32/23/13/174322313.db2.gz KYNSLRRMXMAMFP-UHFFFAOYSA-N 0 0 210.233 0.063 10 0 BCAERN COCCNC(=O)[C@@H](C)Oc1ccccc1N ZINC000037985391 174326028 /nfs/dbraw/zinc/32/60/28/174326028.db2.gz USIAKQMEEFJVDG-SECBINFHSA-N 0 0 238.287 0.799 10 0 BCAERN COCCNC(=O)c1sccc1N ZINC000040292241 174329318 /nfs/dbraw/zinc/32/93/18/174329318.db2.gz GJTVRADHDCRMPJ-UHFFFAOYSA-N 0 0 200.263 0.707 10 0 BCAERN COCCNC(=O)c1cccc(C)c1N ZINC000021954243 174329522 /nfs/dbraw/zinc/32/95/22/174329522.db2.gz SPFKAQWUHRMUOK-UHFFFAOYSA-N 0 0 208.261 0.953 10 0 BCAERN COCCNc1nc(C(F)(F)F)cc(=O)[nH]1 ZINC000057342922 174341975 /nfs/dbraw/zinc/34/19/75/174341975.db2.gz FWERUNISGIMFRY-UHFFFAOYSA-N 0 0 237.181 0.847 10 0 BCAERN COCCOCC(=O)Nc1c(C)n[nH]c1C ZINC000036733723 174346873 /nfs/dbraw/zinc/34/68/73/174346873.db2.gz FMUTWQAGLMKCGH-UHFFFAOYSA-N 0 0 227.264 0.628 10 0 BCAERN COCCOc1cc(N)nc(C2CC2)n1 ZINC000082491711 174367384 /nfs/dbraw/zinc/36/73/84/174367384.db2.gz TTZBUDCVJMKDQY-UHFFFAOYSA-N 0 0 209.249 0.961 10 0 BCAERN COCC[C@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000352568605 174404698 /nfs/dbraw/zinc/40/46/98/174404698.db2.gz CEPHVRBITBWUCG-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN COCNC(=O)CNC(=O)OC(C)(C)C ZINC000039094063 174432170 /nfs/dbraw/zinc/43/21/70/174432170.db2.gz NTLGHJCKGGSOKQ-UHFFFAOYSA-N 0 0 218.253 0.231 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000103363901 174435768 /nfs/dbraw/zinc/43/57/68/174435768.db2.gz JFOGUBBNJAMKAB-ZJUUUORDSA-N 0 0 243.303 0.823 10 0 BCAERN COC[C@@H](C)C(=O)NCc1ccncc1 ZINC000103356519 174437096 /nfs/dbraw/zinc/43/70/96/174437096.db2.gz KDLBKZQJSFABLP-SECBINFHSA-N 0 0 208.261 0.980 10 0 BCAERN COC[C@@H](C)C(=O)NCc1cccnc1OC ZINC000103372407 174437351 /nfs/dbraw/zinc/43/73/51/174437351.db2.gz KWOMQIDKHSHVNU-SECBINFHSA-N 0 0 238.287 0.989 10 0 BCAERN COC[C@H](C)C(=O)N1CCN(C2CC2)CC1 ZINC000103432560 174525592 /nfs/dbraw/zinc/52/55/92/174525592.db2.gz LPQVRZBLJFOUEV-JTQLQIEISA-N 0 0 226.320 0.576 10 0 BCAERN COC[C@H](C)N(C)C(=O)c1cc(N)ccn1 ZINC000050707128 174536181 /nfs/dbraw/zinc/53/61/81/174536181.db2.gz MMNRDNQQBHKBOT-QMMMGPOBSA-N 0 0 223.276 0.771 10 0 BCAERN COCc1nc(CSC[C@H](O)CO)cs1 ZINC000362307880 174642677 /nfs/dbraw/zinc/64/26/77/174642677.db2.gz CDNZULFHIBJMOR-MRVPVSSYSA-N 0 0 249.357 0.876 10 0 BCAERN CON(C)S(=O)(=O)c1cc(F)ccc1N ZINC000037929850 174660302 /nfs/dbraw/zinc/66/03/02/174660302.db2.gz MWSMUXYNASYMDO-UHFFFAOYSA-N 0 0 234.252 0.590 10 0 BCAERN CO[C@@H]1CCN(S(=O)(=O)CC(F)(F)F)C1 ZINC000334781209 174761471 /nfs/dbraw/zinc/76/14/71/174761471.db2.gz MOQPZNUYRZHDLF-ZCFIWIBFSA-N 0 0 247.238 0.599 10 0 BCAERN CO[C@@H]1CN[C@@H](C(=O)OC2CCCC2)C1 ZINC000048632262 174770194 /nfs/dbraw/zinc/77/01/94/174770194.db2.gz VQCHCHASAXAHMZ-VHSXEESVSA-N 0 0 213.277 0.849 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)COC(C)(C)C)C1 ZINC000310233183 174775068 /nfs/dbraw/zinc/77/50/68/174775068.db2.gz KDTYNPYBMRNXJS-NXEZZACHSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CC[C@H](C)O2)C1 ZINC000310109796 174776930 /nfs/dbraw/zinc/77/69/30/174776930.db2.gz FBZDHQHDSVDKMM-ZDCRXTMVSA-N 0 0 243.303 0.162 10 0 BCAERN CO[C@@]1(C(=O)NCCCSC)CCOC1 ZINC000352970998 174791499 /nfs/dbraw/zinc/79/14/99/174791499.db2.gz ODOXCSJILMLWJU-JTQLQIEISA-N 0 0 233.333 0.661 10 0 BCAERN CO[C@H]1CN[C@@H](C(=O)OC2CCOCC2)C1 ZINC000040991948 174899756 /nfs/dbraw/zinc/89/97/56/174899756.db2.gz YWLCLYPOBCJXHE-NXEZZACHSA-N 0 0 229.276 0.086 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCSC2)CCOC1 ZINC000336289783 174912592 /nfs/dbraw/zinc/91/25/92/174912592.db2.gz IHRSCRUPCGEGHF-PSASIEDQSA-N 0 0 231.317 0.414 10 0 BCAERN COc1cc(C(N)=S)ccc1OCCO ZINC000019966599 174952911 /nfs/dbraw/zinc/95/29/11/174952911.db2.gz KUPLSFBERDLBKH-UHFFFAOYSA-N 0 0 227.285 0.701 10 0 BCAERN COc1cc(N(CC(N)=O)C(C)C)ccc1N ZINC000104234111 174995710 /nfs/dbraw/zinc/99/57/10/174995710.db2.gz QPGTUKIAGWILBO-UHFFFAOYSA-N 0 0 237.303 0.978 10 0 BCAERN COc1cc(NC(=S)NN)cc(OC)c1 ZINC000034940183 175000515 /nfs/dbraw/zinc/00/05/15/175000515.db2.gz AXEVMXHTFOUXNT-UHFFFAOYSA-N 0 0 227.289 0.864 10 0 BCAERN COc1cc(OC)c(C(=O)CO)c(O)c1C ZINC000014760750 175006578 /nfs/dbraw/zinc/00/65/78/175006578.db2.gz GIXBAQKEJVBQMA-UHFFFAOYSA-N 0 0 226.228 0.893 10 0 BCAERN COc1cc2c(c(OC)c1)[C@H](O)OC2=O ZINC000034194771 175008652 /nfs/dbraw/zinc/00/86/52/175008652.db2.gz QDYDSSIAOAIEGY-SNVBAGLBSA-N 0 0 210.185 0.865 10 0 BCAERN COc1cc(OC)cc(O[C@@H](C[NH3+])C(=O)[O-])c1 ZINC000077387234 175009969 /nfs/dbraw/zinc/00/99/69/175009969.db2.gz SSPDIDWWVNLYLI-JTQLQIEISA-N 0 0 241.243 0.495 10 0 BCAERN COc1cc(OC)cc([C@@H](O)[C@H]([NH3+])C(=O)[O-])c1 ZINC000001714329 175011613 /nfs/dbraw/zinc/01/16/13/175011613.db2.gz GTDVDQOKULTDJQ-VHSXEESVSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cc([C@H](O)CO)cc(OC)c1OC ZINC000038221619 175016732 /nfs/dbraw/zinc/01/67/32/175016732.db2.gz VRYUDXCGWXDNLR-MRVPVSSYSA-N 0 0 228.244 0.738 10 0 BCAERN COc1cc2ncn(N)c(=O)c2cc1OC ZINC000095932146 175027906 /nfs/dbraw/zinc/02/79/06/175027906.db2.gz TVDLGBXMAMNVGY-UHFFFAOYSA-N 0 0 221.216 0.128 10 0 BCAERN COc1ccc(-c2cc(=O)[nH]c(NN)n2)cc1 ZINC000072417248 175030001 /nfs/dbraw/zinc/03/00/01/175030001.db2.gz DWFBAYWEKDIVOC-UHFFFAOYSA-N 0 0 232.243 0.731 10 0 BCAERN COc1ccc(C2=NNC(=O)CO2)cc1 ZINC000039291020 175085670 /nfs/dbraw/zinc/08/56/70/175085670.db2.gz FNYSSWBDYKBAMD-UHFFFAOYSA-N 0 0 206.201 0.503 10 0 BCAERN COc1ccc(CN2C(=O)CC[C@H](N)C2=O)cc1 ZINC000031992938 175097302 /nfs/dbraw/zinc/09/73/02/175097302.db2.gz UUKOQJRVGJFSMK-NSHDSACASA-N 0 0 248.282 0.672 10 0 BCAERN COc1ccc(COC[C@@H](O)CO)cc1 ZINC000006018258 175113137 /nfs/dbraw/zinc/11/31/37/175113137.db2.gz MFKMOLJNQHPVHC-JTQLQIEISA-N 0 0 212.245 0.565 10 0 BCAERN COc1ccc(CO)cc1OC[C@H](C)C(N)=O ZINC000037227731 175113693 /nfs/dbraw/zinc/11/36/93/175113693.db2.gz NFEVCZKLJHHAQP-QMMMGPOBSA-N 0 0 239.271 0.688 10 0 BCAERN COc1ccc(COC[C@H](O)CO)cc1 ZINC000006018256 175114360 /nfs/dbraw/zinc/11/43/60/175114360.db2.gz MFKMOLJNQHPVHC-SNVBAGLBSA-N 0 0 212.245 0.565 10 0 BCAERN COc1ccc(N)cc1N(CCO)CCO ZINC000038632887 175138201 /nfs/dbraw/zinc/13/82/01/175138201.db2.gz XQLSOIDBDQGCNO-UHFFFAOYSA-N 0 0 226.276 0.068 10 0 BCAERN COc1ccc(N)cc1NC(=O)[C@H](C)O ZINC000036949443 175138305 /nfs/dbraw/zinc/13/83/05/175138305.db2.gz WPGSBLIPBVHPQF-LURJTMIESA-N 0 0 210.233 0.597 10 0 BCAERN COc1ccc(NC(=O)NC(=O)CO)cc1 ZINC000021952249 175143416 /nfs/dbraw/zinc/14/34/16/175143416.db2.gz FLSLVJKSTYPYBZ-UHFFFAOYSA-N 0 0 224.216 0.336 10 0 BCAERN COc1ccc(NC(=O)[C@@H]([NH3+])CC(=O)[O-])cc1 ZINC000082549118 175145133 /nfs/dbraw/zinc/14/51/33/175145133.db2.gz APVHRVBLTXGBKA-VIFPVBQESA-N 0 0 238.243 0.436 10 0 BCAERN COc1ccc(NC(=O)[C@H]([NH3+])CC(=O)[O-])cc1 ZINC000082549117 175146331 /nfs/dbraw/zinc/14/63/31/175146331.db2.gz APVHRVBLTXGBKA-SECBINFHSA-N 0 0 238.243 0.436 10 0 BCAERN COc1ccc(NC(=O)[C@H](C)O)c(N)c1 ZINC000036949426 175146835 /nfs/dbraw/zinc/14/68/35/175146835.db2.gz SIDHMWPJSIPONS-LURJTMIESA-N 0 0 210.233 0.597 10 0 BCAERN COc1ccc(NC[C@@H](O)CO)cc1OC ZINC000041579010 175151887 /nfs/dbraw/zinc/15/18/87/175151887.db2.gz YFGLCQHTQGSQGM-SECBINFHSA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(NS(N)(=O)=O)cc1OC ZINC000039121728 175152916 /nfs/dbraw/zinc/15/29/16/175152916.db2.gz PTKOGRWVHKACNS-UHFFFAOYSA-N 0 0 232.261 0.319 10 0 BCAERN COc1ccc(N[C@@H]2COC[C@@H]2O)cn1 ZINC000037872699 175154670 /nfs/dbraw/zinc/15/46/70/175154670.db2.gz DFTREEWGIYBHRH-BDAKNGLRSA-N 0 0 210.233 0.262 10 0 BCAERN COc1ccc(OC)c(CNCC(N)=O)c1 ZINC000022162424 175165712 /nfs/dbraw/zinc/16/57/12/175165712.db2.gz UMYTXYFNCQPWLI-UHFFFAOYSA-N 0 0 224.260 0.279 10 0 BCAERN COc1ccc([C@@H]2NCCNC2=O)c(OC)c1 ZINC000095751005 175185439 /nfs/dbraw/zinc/18/54/39/175185439.db2.gz XFHIZZDDEYAPPG-NSHDSACASA-N 0 0 236.271 0.464 10 0 BCAERN COc1ccc2[nH]nc(CC(N)=O)c2c1 ZINC000089195918 175202755 /nfs/dbraw/zinc/20/27/55/175202755.db2.gz FTFPXMFLEAJSHE-UHFFFAOYSA-N 0 0 205.217 0.599 10 0 BCAERN COc1ccc2c(c1)S(=O)(=O)N=CN2 ZINC000090548469 175213218 /nfs/dbraw/zinc/21/32/18/175213218.db2.gz FOGLAAJMVBSRKU-UHFFFAOYSA-N 0 0 212.230 0.838 10 0 BCAERN COc1ccc2c(c1)nnn1c(=O)cc(C)n21 ZINC000021988859 175219773 /nfs/dbraw/zinc/21/97/73/175219773.db2.gz JKBJSXAWCAWOHV-UHFFFAOYSA-N 0 0 230.227 0.659 10 0 BCAERN COc1ccc2c(c1C=O)C[C@@H](O)OC2=O ZINC000040847734 175220498 /nfs/dbraw/zinc/22/04/98/175220498.db2.gz JTWDUAARTVHRFU-JTQLQIEISA-N 0 0 222.196 0.539 10 0 BCAERN COc1ccc2c(c1OC)C[C@H](C(=O)[O-])[NH2+]C2 ZINC000071621784 175222625 /nfs/dbraw/zinc/22/26/25/175222625.db2.gz WCHPMJJDLVSNCO-SECBINFHSA-N 0 0 237.255 0.803 10 0 BCAERN COc1cccc(Cc2nc(N)n[nH]2)c1 ZINC000003723240 175272679 /nfs/dbraw/zinc/27/26/79/175272679.db2.gz VCRWHTNNLNJWDQ-UHFFFAOYSA-N 0 0 204.233 0.986 10 0 BCAERN COc1cccc(Cl)c1[C@H](O)C(N)=O ZINC000039135113 175273808 /nfs/dbraw/zinc/27/38/08/175273808.db2.gz YUJYVSIJMJJPLB-QMMMGPOBSA-N 0 0 215.636 0.867 10 0 BCAERN COc1cccc(N[C@@H]2COC[C@H]2O)c1 ZINC000037882141 175279766 /nfs/dbraw/zinc/27/97/66/175279766.db2.gz ROEHNXIIWBSJDS-GHMZBOCLSA-N 0 0 209.245 0.867 10 0 BCAERN COc1cccc(N[C@H](C)C(=O)NC(N)=O)c1 ZINC000020307450 175280012 /nfs/dbraw/zinc/28/00/12/175280012.db2.gz VSQINNHNOIMDAO-SSDOTTSWSA-N 0 0 237.259 0.691 10 0 BCAERN COc1cccc(N[C@@H]2COC[C@@H]2O)c1 ZINC000037882139 175280051 /nfs/dbraw/zinc/28/00/51/175280051.db2.gz ROEHNXIIWBSJDS-MNOVXSKESA-N 0 0 209.245 0.867 10 0 BCAERN COc1cccc([C@@H]2NCCNC2=O)c1 ZINC000041214702 175290979 /nfs/dbraw/zinc/29/09/79/175290979.db2.gz AVNDXVHROMRZRS-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN COc1cccc([C@@]2(C)NCCNC2=O)c1 ZINC000051924606 175291851 /nfs/dbraw/zinc/29/18/51/175291851.db2.gz GVDMBUBXRFIZPH-GFCCVEGCSA-N 0 0 220.272 0.630 10 0 BCAERN COc1ccccc1C(=O)C[NH2+][C@H](C)C(=O)[O-] ZINC000098126191 175316591 /nfs/dbraw/zinc/31/65/91/175316591.db2.gz HEWVTTHZMBEJPS-MRVPVSSYSA-N 0 0 237.255 0.941 10 0 BCAERN COc1ccccc1CNC(=O)CC(N)=S ZINC000020433093 175328613 /nfs/dbraw/zinc/32/86/13/175328613.db2.gz DEFGSFQEWMVUQI-UHFFFAOYSA-N 0 0 238.312 0.988 10 0 BCAERN COc1ccccc1C[C@@H]1NCCNC1=O ZINC000095751017 175332593 /nfs/dbraw/zinc/33/25/93/175332593.db2.gz CYFDIHXQLSWLRU-JTQLQIEISA-N 0 0 220.272 0.326 10 0 BCAERN COc1ccccc1Cc1nnc(C(N)=O)o1 ZINC000006822305 175335004 /nfs/dbraw/zinc/33/50/04/175335004.db2.gz NRVGOCVAZSQWNR-UHFFFAOYSA-N 0 0 233.227 0.768 10 0 BCAERN COc1ccccc1OCCNC(N)=S ZINC000041247293 175340461 /nfs/dbraw/zinc/34/04/61/175340461.db2.gz VZSZAKQGAOXCNZ-UHFFFAOYSA-N 0 0 226.301 0.907 10 0 BCAERN COc1ccccc1O[C@@H](C)C(=O)NCCO ZINC000011636470 175342533 /nfs/dbraw/zinc/34/25/33/175342533.db2.gz XWGAYTRNLGGPKY-VIFPVBQESA-N 0 0 239.271 0.571 10 0 BCAERN COc1nc(C)nc(N(C)Cc2nc[nH]n2)c1C ZINC000302857642 175392116 /nfs/dbraw/zinc/39/21/16/175392116.db2.gz MSOPUTNGVRNRGX-UHFFFAOYSA-N 0 0 248.290 0.857 10 0 BCAERN COc1nc(N2CCCOCC2)ccc1N ZINC000061916866 175392473 /nfs/dbraw/zinc/39/24/73/175392473.db2.gz IVASAOHVGHDJJC-UHFFFAOYSA-N 0 0 223.276 0.899 10 0 BCAERN COc1nc(N2CCC[C@H]2CO)ccc1N ZINC000042433933 175392873 /nfs/dbraw/zinc/39/28/73/175392873.db2.gz OHVWGGWMMFHIDY-QMMMGPOBSA-N 0 0 223.276 0.634 10 0 BCAERN COc1nc(Cl)nc(N[C@@H](C)CO)n1 ZINC000061514039 175392875 /nfs/dbraw/zinc/39/28/75/175392875.db2.gz WYSAPDDVUGCJMS-BYPYZUCNSA-N 0 0 218.644 0.326 10 0 BCAERN COc1n[nH]c(NC(=O)[C@@H]2OCC[C@@H]2C)n1 ZINC000129489219 175393440 /nfs/dbraw/zinc/39/34/40/175393440.db2.gz ZPGGSYGYSSGALP-NTSWFWBYSA-N 0 0 226.236 0.177 10 0 BCAERN COc1nc(NCC(=O)N(C)C)ccc1N ZINC000037225447 175395913 /nfs/dbraw/zinc/39/59/13/175395913.db2.gz FAZOJPLCLZUMSH-UHFFFAOYSA-N 0 0 224.264 0.173 10 0 BCAERN COc1ncc([C@@H](O)c2ccncc2)cn1 ZINC000075871131 175401280 /nfs/dbraw/zinc/40/12/80/175401280.db2.gz HFOJFWVBVCTNFW-JTQLQIEISA-N 0 0 217.228 0.962 10 0 BCAERN COc1ncnc(OC)c1CNc1cn[nH]c1 ZINC000036746054 175414002 /nfs/dbraw/zinc/41/40/02/175414002.db2.gz NWBMJBBJOMIZJE-UHFFFAOYSA-N 0 0 235.247 0.829 10 0 BCAERN CS(=O)(=O)c1cc[n+]([O-])c2ccccc21 ZINC000005734488 175437051 /nfs/dbraw/zinc/43/70/51/175437051.db2.gz OCKDUBUWILOJFM-UHFFFAOYSA-N 0 0 223.253 0.877 10 0 BCAERN CSCCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337794950 175471732 /nfs/dbraw/zinc/47/17/32/175471732.db2.gz VOYXGQZQZSHLBO-IUCAKERBSA-N 0 0 244.360 0.913 10 0 BCAERN CS[C@@H](C)CC(=O)NC[C@H]1CN(C)CCO1 ZINC000161678193 175538461 /nfs/dbraw/zinc/53/84/61/175538461.db2.gz NZBCXHFSOOWEHB-UWVGGRQHSA-N 0 0 246.376 0.575 10 0 BCAERN C[C@@H](CO)NC(=O)Cc1ccccc1N ZINC000035599193 175753005 /nfs/dbraw/zinc/75/30/05/175753005.db2.gz IHHWTJPUMXQPNJ-QMMMGPOBSA-N 0 0 208.261 0.308 10 0 BCAERN C[C@@H](NC(=O)CCCS(C)(=O)=O)C1CC1 ZINC000108680489 175830351 /nfs/dbraw/zinc/83/03/51/175830351.db2.gz DISKDERDYDLUIV-MRVPVSSYSA-N 0 0 233.333 0.726 10 0 BCAERN C[C@@H](NC(=O)Cn1cc(N)cn1)c1ccco1 ZINC000035738399 175834593 /nfs/dbraw/zinc/83/45/93/175834593.db2.gz JOQPQDJCPKMBJP-MRVPVSSYSA-N 0 0 234.259 0.936 10 0 BCAERN C[C@@H](NC(=O)c1n[nH]cc1N)c1ccccn1 ZINC000062810882 175854504 /nfs/dbraw/zinc/85/45/04/175854504.db2.gz FVZVGALDKOCBNZ-SSDOTTSWSA-N 0 0 231.259 0.878 10 0 BCAERN C[C@@H](NCC(=O)NC(N)=O)c1ccco1 ZINC000035139170 175863494 /nfs/dbraw/zinc/86/34/94/175863494.db2.gz OMIBOULWBQNPGA-ZCFIWIBFSA-N 0 0 211.221 0.125 10 0 BCAERN C[C@@H]([NH2+][C@H]1CCCc2c1cnn2C)C(=O)[O-] ZINC000049355909 175925211 /nfs/dbraw/zinc/92/52/11/175925211.db2.gz PNJZTQFPZXIPDU-APPZFPTMSA-N 0 0 223.276 0.860 10 0 BCAERN C[C@@H](Nc1ccccc1F)C(=O)NC(N)=O ZINC000020300983 175933752 /nfs/dbraw/zinc/93/37/52/175933752.db2.gz ARJJTLPGNKJXJL-ZCFIWIBFSA-N 0 0 225.223 0.821 10 0 BCAERN C[C@@H](Nc1ncnc(Cl)c1N)C(=O)N(C)C ZINC000062363349 175939068 /nfs/dbraw/zinc/93/90/68/175939068.db2.gz HLNOSJBXNZMEQM-RXMQYKEDSA-N 0 0 243.698 0.601 10 0 BCAERN C[C@@H](O)CN(C)c1ncnc(Cl)c1N ZINC000062364419 175969023 /nfs/dbraw/zinc/96/90/23/175969023.db2.gz MKFNWTKSVXWOKB-RXMQYKEDSA-N 0 0 216.672 0.529 10 0 BCAERN C[C@@H](O)C[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027901 175971683 /nfs/dbraw/zinc/97/16/83/175971683.db2.gz ONOIGWHZTXIESF-RKDXNWHRSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@@H](O)CNC(=O)N1CCSCC1 ZINC000306207754 175977627 /nfs/dbraw/zinc/97/76/27/175977627.db2.gz DCWROHIXQPEKHD-SSDOTTSWSA-N 0 0 204.295 0.126 10 0 BCAERN C[C@@H](O)CNC(=O)c1ccc2c(c1)CCN2 ZINC000035605720 175979193 /nfs/dbraw/zinc/97/91/93/175979193.db2.gz LFAWYIIATMNLTD-MRVPVSSYSA-N 0 0 220.272 0.765 10 0 BCAERN C[C@@H](O)C[C@]1(O)C(=O)Nc2ccccc21 ZINC000008046433 175990425 /nfs/dbraw/zinc/99/04/25/175990425.db2.gz VHVQUCYGLSMVNS-RDDDGLTNSA-N 0 0 207.229 0.597 10 0 BCAERN C[C@@H](O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1 ZINC000049549540 176000082 /nfs/dbraw/zinc/00/00/82/176000082.db2.gz GGJHZYFLRGQDFQ-KCJUWKMLSA-N 0 0 248.282 0.957 10 0 BCAERN C[C@@H](Oc1ccc2c(c1)OCO2)C(N)=O ZINC000025584181 176004764 /nfs/dbraw/zinc/00/47/64/176004764.db2.gz VRMCPMJXAIRCBE-ZCFIWIBFSA-N 0 0 209.201 0.668 10 0 BCAERN C[C@@H](Oc1ccccc1F)C(=O)NC(N)=O ZINC000005860120 176006368 /nfs/dbraw/zinc/00/63/68/176006368.db2.gz YDTSXBRHTKZALH-ZCFIWIBFSA-N 0 0 226.207 0.788 10 0 BCAERN C[C@@H](c1ccccn1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089163 176027780 /nfs/dbraw/zinc/02/77/80/176027780.db2.gz JKMZMVXXKJMENX-ONGXEEELSA-N 0 0 235.287 0.501 10 0 BCAERN C[C@@H](c1cnccn1)S(=O)(=O)NC1CC1 ZINC000095088646 176037631 /nfs/dbraw/zinc/03/76/31/176037631.db2.gz HCRSLLUMNOTHGR-ZETCQYMHSA-N 0 0 227.289 0.619 10 0 BCAERN C[C@@H]1CCC(C)(C)C12C(=O)NC(=O)NC2=O ZINC000006030761 176061461 /nfs/dbraw/zinc/06/14/61/176061461.db2.gz RJSOSRALKPYMAO-ZCFIWIBFSA-N 0 0 224.260 0.795 10 0 BCAERN C[C@@H]1CCCCN1S(=O)(=O)N1CCC[C@@H]1N ZINC000020258017 176074177 /nfs/dbraw/zinc/07/41/77/176074177.db2.gz JOEYLWJRBBMXJV-NXEZZACHSA-N 0 0 247.364 0.486 10 0 BCAERN C[C@@H]1CCCC[C@@H]1Cn1c(N)cc(=O)[nH]c1=O ZINC000042864558 176077443 /nfs/dbraw/zinc/07/74/43/176077443.db2.gz JPQJTINOUXCOAC-RKDXNWHRSA-N 0 0 237.303 0.945 10 0 BCAERN C[C@@H]1CCCC[C@]1(C(=O)[O-])[NH+]1CCNCC1 ZINC000037963242 176090066 /nfs/dbraw/zinc/09/00/66/176090066.db2.gz ANSPUWKFMUSJSI-PWSUYJOCSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@@H]1CCCN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035128207 176091228 /nfs/dbraw/zinc/09/12/28/176091228.db2.gz HRFUZAKMHRPDPX-MRVPVSSYSA-N 0 0 223.276 0.511 10 0 BCAERN C[C@@H]1CCCN(C(=O)C[NH2+]CCCC(=O)[O-])C1 ZINC000035415625 176092172 /nfs/dbraw/zinc/09/21/72/176092172.db2.gz SPECABOPVURRRH-SNVBAGLBSA-N 0 0 242.319 0.699 10 0 BCAERN C[C@@H]1CCCN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055163892 176097186 /nfs/dbraw/zinc/09/71/86/176097186.db2.gz YWIOKWSCHJFMOF-ZCFIWIBFSA-N 0 0 209.253 0.259 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@]1(O)CCOC1 ZINC000300360557 176126943 /nfs/dbraw/zinc/12/69/43/176126943.db2.gz UJIWEEXUKLFZRJ-JFGNBEQYSA-N 0 0 227.304 0.690 10 0 BCAERN C[C@@H]1CCC[C@@H]1NC(=O)C1=NNC(=O)CC1 ZINC000070836067 176128340 /nfs/dbraw/zinc/12/83/40/176128340.db2.gz JPXJQXPXZPNAER-SFYZADRCSA-N 0 0 223.276 0.557 10 0 BCAERN C[C@@H]1CCC[C@@]1(O)CNC(=O)N(C)C ZINC000306796650 176134940 /nfs/dbraw/zinc/13/49/40/176134940.db2.gz WVIBKPBKYUAQSA-PSASIEDQSA-N 0 0 200.282 0.809 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@H](N)CC(N)=O)[C@@H]1C ZINC000037623116 176142462 /nfs/dbraw/zinc/14/24/62/176142462.db2.gz KUFIVFNBSRPFFE-KYXWUPHJSA-N 0 0 241.335 0.130 10 0 BCAERN C[C@@H]1CCN(CCC2(O)CC2)CCS1(=O)=O ZINC000330259812 176168657 /nfs/dbraw/zinc/16/86/57/176168657.db2.gz SGRVZOJCGRSCGU-SNVBAGLBSA-N 0 0 247.360 0.410 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@@H](O)C2(C)C)O1 ZINC000336694292 176194904 /nfs/dbraw/zinc/19/49/04/176194904.db2.gz YAFJHTBPCSQOAW-KXUCPTDWSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(CCO)CC(F)F)O1 ZINC000194843827 176195046 /nfs/dbraw/zinc/19/50/46/176195046.db2.gz OZARUHHTXUGGHZ-SFYZADRCSA-N 0 0 237.246 0.640 10 0 BCAERN C[C@@H]1CC[C@@H](C)C12C(=O)NC(=O)NC2=O ZINC000006031074 176196329 /nfs/dbraw/zinc/19/63/29/176196329.db2.gz AYSCKFJUEHEIFG-PHDIDXHHSA-N 0 0 210.233 0.405 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)C(C)(C)C2)O1 ZINC000344773968 176220315 /nfs/dbraw/zinc/22/03/15/176220315.db2.gz VFFYBSQVTRSDIM-BBBLOLIVSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)O1 ZINC000337694475 176221443 /nfs/dbraw/zinc/22/14/43/176221443.db2.gz AHWMGHOTZWEEDA-ZYUZMQFOSA-N 0 0 240.303 0.337 10 0 BCAERN C[C@@H]1CN(C(=O)c2cccnc2N)C[C@@H](C)O1 ZINC000050201136 176262735 /nfs/dbraw/zinc/26/27/35/176262735.db2.gz MVNBXNRYLFGYHV-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)CCO1 ZINC000055176961 176265035 /nfs/dbraw/zinc/26/50/35/176265035.db2.gz TXHNOOSTJGPPTB-ZCFIWIBFSA-N 0 0 227.289 0.586 10 0 BCAERN C[C@@H]1CN(CCCS(C)(=O)=O)C[C@@H](C)O1 ZINC000103138496 176288928 /nfs/dbraw/zinc/28/89/28/176288928.db2.gz ZRKWQFMBRRDTGX-NXEZZACHSA-N 0 0 235.349 0.530 10 0 BCAERN C[C@@H]1CN(Cc2csc(N)n2)CCO1 ZINC000034960597 176310903 /nfs/dbraw/zinc/31/09/03/176310903.db2.gz YUAOVZGSJBEWOH-SSDOTTSWSA-N 0 0 213.306 0.946 10 0 BCAERN C[C@@H]1CN(c2ncnc(Cl)c2N)CCO1 ZINC000060837049 176322113 /nfs/dbraw/zinc/32/21/13/176322113.db2.gz BTOJZPICZFIWIR-ZCFIWIBFSA-N 0 0 228.683 0.937 10 0 BCAERN C[C@@H]1CNCCN1S(=O)(=O)c1ccn(C)c1 ZINC000054371851 176328308 /nfs/dbraw/zinc/32/83/08/176328308.db2.gz MBFHJHMPBPPSDG-SECBINFHSA-N 0 0 243.332 0.008 10 0 BCAERN C[C@@H]1COCCN1CCn1cc(N)cn1 ZINC000050614682 176335286 /nfs/dbraw/zinc/33/52/86/176335286.db2.gz GKLUGNLVVHNZJP-SECBINFHSA-N 0 0 210.281 0.186 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CCn1cccn1 ZINC000077369962 176347306 /nfs/dbraw/zinc/34/73/06/176347306.db2.gz KLEJVXRSONBWIS-GHMZBOCLSA-N 0 0 209.293 0.992 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)Cn2cc(N)cn2)C1 ZINC000035320905 176359625 /nfs/dbraw/zinc/35/96/25/176359625.db2.gz ASGGXNIGYWGMKV-NXEZZACHSA-N 0 0 236.319 0.970 10 0 BCAERN C[C@@H]1C[C@@H](C)CN(C(=O)C[NH2+]CCC(=O)[O-])C1 ZINC000035386535 176359805 /nfs/dbraw/zinc/35/98/05/176359805.db2.gz RWEYHTVGUATIPL-NXEZZACHSA-N 0 0 242.319 0.555 10 0 BCAERN C[C@@H]1C[C@@H]([NH+](C)C)[C@H](C(=O)[O-])C[N@@H+]1C ZINC000082383164 176371254 /nfs/dbraw/zinc/37/12/54/176371254.db2.gz XAUBVOKLIGENJZ-IWSPIJDZSA-N 0 0 200.282 0.341 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CCSC1 ZINC000337783650 176455334 /nfs/dbraw/zinc/45/53/34/176455334.db2.gz NYPKIIWBVLIHCQ-YIZRAAEISA-N 0 0 242.344 0.523 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cscn1 ZINC000282175720 176456355 /nfs/dbraw/zinc/45/63/55/176456355.db2.gz QZOFSJSXHPYZRW-NKWVEPMBSA-N 0 0 239.300 0.540 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229635254 176478595 /nfs/dbraw/zinc/47/85/95/176478595.db2.gz ZTXKGWHJWMYGIF-GZMMTYOYSA-N 0 0 235.287 0.500 10 0 BCAERN C[C@H](C1CC1)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055164937 176593011 /nfs/dbraw/zinc/59/30/11/176593011.db2.gz FHQXVQUKEDXCPT-RXMQYKEDSA-N 0 0 209.253 0.257 10 0 BCAERN C[C@H](CN(C)C(=O)NC1CC[NH2+]CC1)C(=O)[O-] ZINC000042709412 176648863 /nfs/dbraw/zinc/64/88/63/176648863.db2.gz HVPNSUZTXOLBFF-MRVPVSSYSA-N 0 0 243.307 0.101 10 0 BCAERN C[C@H](C[NH3+])C(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000054342829 176657525 /nfs/dbraw/zinc/65/75/25/176657525.db2.gz FSXNFPFRHBKYNL-SSDOTTSWSA-N 0 0 222.244 0.918 10 0 BCAERN C[C@H](NC(=O)c1ccc(=O)[nH]c1)[C@@H]1CCCO1 ZINC000035236858 176817269 /nfs/dbraw/zinc/81/72/69/176817269.db2.gz AFZPCPCUUYHABO-WPRPVWTQSA-N 0 0 236.271 0.672 10 0 BCAERN C[C@H](NC(=O)c1ccco1)C(=O)Nc1cc[nH]n1 ZINC000042414281 176820157 /nfs/dbraw/zinc/82/01/57/176820157.db2.gz UROKJIJDRNNCOL-ZETCQYMHSA-N 0 0 248.242 0.760 10 0 BCAERN C[C@H]([NH2+]CC1CCOCC1)c1nnn[n-]1 ZINC000052178649 176839632 /nfs/dbraw/zinc/83/96/32/176839632.db2.gz JMAPJZYTWUJYEW-ZETCQYMHSA-N 0 0 211.269 0.277 10 0 BCAERN C[C@H](Nc1ccnc(Cl)n1)C(N)=O ZINC000051849543 176937247 /nfs/dbraw/zinc/93/72/47/176937247.db2.gz SENPVGZXDNDGOH-BYPYZUCNSA-N 0 0 200.629 0.416 10 0 BCAERN C[C@H](O)CN(C)c1ccc(C(N)=O)cc1N ZINC000051819771 176973870 /nfs/dbraw/zinc/97/38/70/176973870.db2.gz OMWOXVGZJMVRDO-ZETCQYMHSA-N 0 0 223.276 0.185 10 0 BCAERN C[C@H](O)CNC(=O)N[C@@H]1COc2ccccc21 ZINC000186659439 176984797 /nfs/dbraw/zinc/98/47/97/176984797.db2.gz OJHXUXSVSYJCSM-WCBMZHEXSA-N 0 0 236.271 0.800 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CC[C@@H](C)O1)[C@H](C)O ZINC000306885362 177003850 /nfs/dbraw/zinc/00/38/50/177003850.db2.gz RGILHJPSEFOXCE-LURQLKTLSA-N 0 0 201.266 0.439 10 0 BCAERN C[C@@H](Nc1ncnc(N)c1Cl)[C@H](C)O ZINC000306239615 177005375 /nfs/dbraw/zinc/00/53/75/177005375.db2.gz RZGDCYORKLEKCD-UHNVWZDZSA-N 0 0 216.672 0.893 10 0 BCAERN C[C@H](O)[C@@H](N)c1nc(-c2ccncc2)no1 ZINC000020564525 177006917 /nfs/dbraw/zinc/00/69/17/177006917.db2.gz RFGQQFKHHQYYBZ-POYBYMJQSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](Oc1cccnc1N)C(=O)NC1CC1 ZINC000026514784 177024962 /nfs/dbraw/zinc/02/49/62/177024962.db2.gz MUVCQMFTHVAIFW-ZETCQYMHSA-N 0 0 221.260 0.710 10 0 BCAERN C[C@H](Oc1cccnc1N)C(=O)N(C)C ZINC000034957953 177025152 /nfs/dbraw/zinc/02/51/52/177025152.db2.gz BXWANRDLTZNTMW-ZETCQYMHSA-N 0 0 209.249 0.519 10 0 BCAERN C[C@H](Sc1ccc(N)nc1)C(=O)NC(N)=O ZINC000037192557 177029103 /nfs/dbraw/zinc/02/91/03/177029103.db2.gz CKQOKIFQDQODBW-YFKPBYRVSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@H]([C@@H]1CCCO1)n1nnnc1CNC1CC1 ZINC000054746154 177031190 /nfs/dbraw/zinc/03/11/90/177031190.db2.gz ZUEUDCZCRZHGKM-SCZZXKLOSA-N 0 0 237.307 0.665 10 0 BCAERN C[C@H](c1ccc[nH]1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000095068301 177035413 /nfs/dbraw/zinc/03/54/13/177035413.db2.gz LAMJXAMQSNANMF-PSASIEDQSA-N 0 0 223.276 0.434 10 0 BCAERN C[C@H](c1cccnc1)n1c(N)cc(=O)[nH]c1=O ZINC000035692241 177046046 /nfs/dbraw/zinc/04/60/46/177046046.db2.gz MAWMPWOONAUJQA-SSDOTTSWSA-N 0 0 232.243 0.123 10 0 BCAERN C[C@H]1CC(=O)N1c1nnn(Cc2ccccc2)n1 ZINC000104840581 177062747 /nfs/dbraw/zinc/06/27/47/177062747.db2.gz DUQLETMGORQWFS-VIFPVBQESA-N 0 0 243.270 0.847 10 0 BCAERN C[C@@H]([NH2+]CC(=O)N1CCCC[C@@H]1C)C(=O)[O-] ZINC000035388393 177072049 /nfs/dbraw/zinc/07/20/49/177072049.db2.gz JWOQEDCUKDXPFJ-DTWKUNHWSA-N 0 0 228.292 0.450 10 0 BCAERN C[C@H]1CCCC[C@@H]1NC(=O)c1nc(N)n[nH]1 ZINC000055164289 177082800 /nfs/dbraw/zinc/08/28/00/177082800.db2.gz NWAXNKMEBCPDMX-BQBZGAKWSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@H]1CCCN(C(=O)c2nonc2N)[C@H]1C ZINC000054432669 177095829 /nfs/dbraw/zinc/09/58/29/177095829.db2.gz IMVHJVQIXHTWRW-BQBZGAKWSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@H]1CCC[N@@H+]1C[C@]1(C(=O)[O-])CCOC1 ZINC000051286375 177111196 /nfs/dbraw/zinc/11/11/96/177111196.db2.gz OLPCUJJVLLEDAA-GXSJLCMTSA-N 0 0 213.277 0.962 10 0 BCAERN C[C@H]1CCC[C@](NC(=O)C[NH3+])(C(=O)[O-])C1 ZINC000041036595 177143491 /nfs/dbraw/zinc/14/34/91/177143491.db2.gz WEFHRCBCGQNINQ-OIBJUYFYSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@H]1CCN(C(=O)N2CC[C@](F)(CO)C2)C1 ZINC000336248295 177149781 /nfs/dbraw/zinc/14/97/81/177149781.db2.gz SNJJDQFPYMQFMK-GXSJLCMTSA-N 0 0 230.283 0.855 10 0 BCAERN C[C@H]1CCN(C(=O)c2csc(=O)[nH]2)C[C@H]1O ZINC000329953234 177156211 /nfs/dbraw/zinc/15/62/11/177156211.db2.gz NRPSHZGDISQBAE-POYBYMJQSA-N 0 0 242.300 0.692 10 0 BCAERN C[C@H]1CCN(C(=O)c2csc(=O)[nH]2)C[C@@H]1O ZINC000329953237 177156314 /nfs/dbraw/zinc/15/63/14/177156314.db2.gz NRPSHZGDISQBAE-XPUUQOCRSA-N 0 0 242.300 0.692 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCN(C)CC2)O1 ZINC000126369050 177181181 /nfs/dbraw/zinc/18/11/81/177181181.db2.gz LTARVADAPPEJBS-UWVGGRQHSA-N 0 0 212.293 0.328 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCN(C)CC2)O1 ZINC000126368626 177196333 /nfs/dbraw/zinc/19/63/33/177196333.db2.gz LTARVADAPPEJBS-VHSXEESVSA-N 0 0 212.293 0.328 10 0 BCAERN C[C@H]1CN(C(=O)C2CC[NH2+]CC2)C[C@H]1C(=O)[O-] ZINC000104218957 177214109 /nfs/dbraw/zinc/21/41/09/177214109.db2.gz CIQRJLXYHGFSBU-WCBMZHEXSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@H]1CN(C(=O)Cc2ccc(N)cn2)C[C@H](C)O1 ZINC000229596876 177218010 /nfs/dbraw/zinc/21/80/10/177218010.db2.gz MVDYMSIHTHWKBS-UWVGGRQHSA-N 0 0 249.314 0.842 10 0 BCAERN C[C@H]1CN(C(=O)Cc2cnn(C)c2)CCS1 ZINC000171567730 177219250 /nfs/dbraw/zinc/21/92/50/177219250.db2.gz MBDWLMNXGUDMTN-VIFPVBQESA-N 0 0 239.344 0.927 10 0 BCAERN C[C@H]1CN(C(=O)Nc2ncnn2C)C[C@H](C)O1 ZINC000161719265 177222479 /nfs/dbraw/zinc/22/24/79/177222479.db2.gz ZHVFKSXZZDRSLK-YUMQZZPRSA-N 0 0 239.279 0.456 10 0 BCAERN C[C@H]1CN(C(=O)c2cccnc2N)C[C@H](C)O1 ZINC000050201134 177229240 /nfs/dbraw/zinc/22/92/40/177229240.db2.gz MVNBXNRYLFGYHV-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)[O-] ZINC000035759290 177255910 /nfs/dbraw/zinc/25/59/10/177255910.db2.gz AGTYHCHYACUEJE-HLTSFMKQSA-N 0 0 201.266 0.816 10 0 BCAERN C[C@H]1CN=C(N[C@@H]2CCCNC2=O)S1 ZINC000050396867 177281580 /nfs/dbraw/zinc/28/15/80/177281580.db2.gz RZBZRIXBHOJFCR-NKWVEPMBSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@H]1COCCN1C(=O)Cc1ccc(N)cn1 ZINC000229602119 177288949 /nfs/dbraw/zinc/28/89/49/177288949.db2.gz YJHFTRIKRWZHIY-VIFPVBQESA-N 0 0 235.287 0.454 10 0 BCAERN C[C@H]1COCCN1C(=O)C(C)(C)S(C)(=O)=O ZINC000353506327 177289670 /nfs/dbraw/zinc/28/96/70/177289670.db2.gz KTINGDVWNQSTLP-QMMMGPOBSA-N 0 0 249.332 0.057 10 0 BCAERN C[C@H]1COCCN1C(=O)c1cc[nH]c(=O)c1 ZINC000153002436 177289751 /nfs/dbraw/zinc/28/97/51/177289751.db2.gz BXDZTJIPZAPYJN-QMMMGPOBSA-N 0 0 222.244 0.236 10 0 BCAERN C[C@H]1COCCN1C(=O)Nc1ccnn1C ZINC000124449469 177289862 /nfs/dbraw/zinc/28/98/62/177289862.db2.gz RSUIGTJSZYTRLC-QMMMGPOBSA-N 0 0 224.264 0.673 10 0 BCAERN C[C@H]1COCC[N@@H+]1CC(C)(C)C(=O)[O-] ZINC000051287893 177291298 /nfs/dbraw/zinc/29/12/98/177291298.db2.gz CPJYYKJDVFWREM-QMMMGPOBSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@H]1COCC[C@@H]1S(=O)(=O)NC1CC1 ZINC000095091042 177295854 /nfs/dbraw/zinc/29/58/54/177295854.db2.gz WFGUJQHSNGSKKN-CBAPKCEASA-N 0 0 219.306 0.493 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)c1cc[nH]n1 ZINC000076361988 177298278 /nfs/dbraw/zinc/29/82/78/177298278.db2.gz QZMTZXABNXTFMM-OCAPTIKFSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1CCC(=O)NC1 ZINC000353872716 177298441 /nfs/dbraw/zinc/29/84/41/177298441.db2.gz UJCSPCFTCQQYPA-AEJSXWLSSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@H]1CSC(NCC(=O)N(C)C)=N1 ZINC000035295345 177303153 /nfs/dbraw/zinc/30/31/53/177303153.db2.gz VFHOODJZWZSFQO-LURJTMIESA-N 0 0 201.295 0.156 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)c2nc(N)n[nH]2)C1 ZINC000055164331 177312354 /nfs/dbraw/zinc/31/23/54/177312354.db2.gz MSPDJCVNQPAIGJ-KNVOCYPGSA-N 0 0 223.280 0.505 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CCc1ccnn1C ZINC000122917980 177346424 /nfs/dbraw/zinc/34/64/24/177346424.db2.gz PASCBANGWSXABE-WPRPVWTQSA-N 0 0 207.277 0.877 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CCc1ccncn1 ZINC000192343765 177346794 /nfs/dbraw/zinc/34/67/94/177346794.db2.gz UEEVITIJDZUCKD-WPRPVWTQSA-N 0 0 205.261 0.934 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccc(O)c(N)c1 ZINC000052271655 177349948 /nfs/dbraw/zinc/34/99/48/177349948.db2.gz KNBUJDHSOWQTHV-RCOVLWMOSA-N 0 0 242.300 0.661 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nccnc1C(N)=S ZINC000054398364 177350684 /nfs/dbraw/zinc/35/06/84/177350684.db2.gz KOBIFSNNGGOQQD-WDSKDSINSA-N 0 0 208.290 0.931 10 0 BCAERN C[C@H]1C[C@H](C)N1S(=O)(=O)CC1(C)COC1 ZINC000336539816 177360716 /nfs/dbraw/zinc/36/07/16/177360716.db2.gz KTKISWCMPAKMSS-IUCAKERBSA-N 0 0 233.333 0.835 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CCc1ccncn1 ZINC000192343775 177382484 /nfs/dbraw/zinc/38/24/84/177382484.db2.gz UEEVITIJDZUCKD-WCBMZHEXSA-N 0 0 205.261 0.934 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccn(C)c(=O)c1 ZINC000171053730 177385489 /nfs/dbraw/zinc/38/54/89/177385489.db2.gz LMMZXDOQBQWJIW-IONNQARKSA-N 0 0 206.245 0.524 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1cccc(N)c1 ZINC000052271566 177386072 /nfs/dbraw/zinc/38/60/72/177386072.db2.gz DGXFOZLALWFUJS-OIBJUYFYSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1Cc2[nH]c(=O)c(C(N)=O)cc2[C@H](O)C1 ZINC000072416505 177388045 /nfs/dbraw/zinc/38/80/45/177388045.db2.gz HYXMCPVZLNQWLL-SSDLBLMSSA-N 0 0 222.244 0.090 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1CCC1 ZINC000337711122 177392968 /nfs/dbraw/zinc/39/29/68/177392968.db2.gz DVUUAQDVCGFEBL-APPZFPTMSA-N 0 0 210.277 0.570 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1CCCC1 ZINC000336551462 177393537 /nfs/dbraw/zinc/39/35/37/177393537.db2.gz ULXFBYBDVTVLGT-SCZZXKLOSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccccn1 ZINC000281753471 177394005 /nfs/dbraw/zinc/39/40/05/177394005.db2.gz IAYUVLOJKCMFTA-RKDXNWHRSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCc1cnn(C)c1 ZINC000189970914 177397683 /nfs/dbraw/zinc/39/76/83/177397683.db2.gz ABFLCRUYRKYMRH-KOLCDFICSA-N 0 0 237.303 0.851 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCc1cnn(C)c1 ZINC000189970882 177397699 /nfs/dbraw/zinc/39/76/99/177397699.db2.gz ABFLCRUYRKYMRH-MWLCHTKSSA-N 0 0 237.303 0.851 10 0 BCAERN Cc1c(C(=O)NCc2cn[nH]c2)cnn1C ZINC000038006980 177567758 /nfs/dbraw/zinc/56/77/58/177567758.db2.gz KNUOCGFLZNUHLP-UHFFFAOYSA-N 0 0 219.248 0.382 10 0 BCAERN Cc1c(C(=O)[O-])cnn1[C@@H]1CCC[NH2+]C1 ZINC000238853343 177572100 /nfs/dbraw/zinc/57/21/00/177572100.db2.gz JEJHTIILYQSIGH-MRVPVSSYSA-N 0 0 209.249 0.814 10 0 BCAERN Cc1c(N(C)C)c(=O)[nH]c(=O)n1-c1ccccc1 ZINC000003624397 177610501 /nfs/dbraw/zinc/61/05/01/177610501.db2.gz XAMZAUGUBOIFKY-UHFFFAOYSA-N 0 0 245.282 0.900 10 0 BCAERN Cc1c(N)cnn1[C@@H]1CCS(=O)(=O)C1 ZINC000048218383 177615494 /nfs/dbraw/zinc/61/54/94/177615494.db2.gz ZEHNNHRCGCKXID-SSDOTTSWSA-N 0 0 215.278 0.133 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1Cc1cnns1 ZINC000307062913 487642813 /nfs/dbraw/zinc/64/28/13/487642813.db2.gz NKXQZCHIPCWRFJ-JGVFFNPUSA-N 0 0 213.306 0.883 10 0 BCAERN CO[C@@H](C(=O)N1CC[C@H](CCO)C1)C1CC1 ZINC000472357096 225096890 /nfs/dbraw/zinc/09/68/90/225096890.db2.gz XYVVGNLWTPXSQC-MWLCHTKSSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCCO2)C1 ZINC000401894588 226362834 /nfs/dbraw/zinc/36/28/34/226362834.db2.gz JDLWMHJHGJHBSD-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@H](NC(=O)c1cnc(N)cn1)[C@@H]1CCCO1 ZINC000228570600 487678913 /nfs/dbraw/zinc/67/89/13/487678913.db2.gz CHIHJCVQTWNOGR-CBAPKCEASA-N 0 0 236.275 0.356 10 0 BCAERN C[C@@H](NC(=O)c1cnc(N)cn1)[C@@H]1CCCO1 ZINC000228570595 487679099 /nfs/dbraw/zinc/67/90/99/487679099.db2.gz CHIHJCVQTWNOGR-APPZFPTMSA-N 0 0 236.275 0.356 10 0 BCAERN CCCS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398780861 262769366 /nfs/dbraw/zinc/76/93/66/262769366.db2.gz KEBFOJXBGDOMKY-GARJFASQSA-N 0 0 247.360 0.819 10 0 BCAERN O=C([C@@H]1CCOC1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398791435 262770354 /nfs/dbraw/zinc/77/03/54/262770354.db2.gz PWTNFEWQXVYWFL-QCNOEVLYSA-N 0 0 239.315 0.642 10 0 BCAERN COc1ccnc(N[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000393087911 262814176 /nfs/dbraw/zinc/81/41/76/262814176.db2.gz KHBGSIDWEKGNRI-SFYZADRCSA-N 0 0 236.275 0.564 10 0 BCAERN COC1(CNC(=O)N[C@H]2C[C@@H]2C)CCOCC1 ZINC000120837788 490069932 /nfs/dbraw/zinc/06/99/32/490069932.db2.gz OLDBNARJVVKURA-UWVGGRQHSA-N 0 0 242.319 0.890 10 0 BCAERN Cc1ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc1N ZINC000226337343 487713713 /nfs/dbraw/zinc/71/37/13/487713713.db2.gz TVSRWZKXOWHXEQ-NSHDSACASA-N 0 0 249.314 0.817 10 0 BCAERN Cc1nc(N)nc(N[C@@H]2CCC[C@H](O)C2)n1 ZINC000631066531 487719943 /nfs/dbraw/zinc/71/99/43/487719943.db2.gz FVCAHNCHFXXOPD-SFYZADRCSA-N 0 0 223.280 0.478 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000669596416 487721362 /nfs/dbraw/zinc/72/13/62/487721362.db2.gz LVJOFBRQMJOSGO-DTWKUNHWSA-N 0 0 223.276 0.751 10 0 BCAERN CCC[C@@H](NC(=O)[C@]1(CC)CCC[NH2+]1)C(=O)[O-] ZINC000215345327 487723415 /nfs/dbraw/zinc/72/34/15/487723415.db2.gz YGWWABCLFMNZQL-SKDRFNHKSA-N 0 0 242.319 0.888 10 0 BCAERN [NH3+]C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000310499656 487742872 /nfs/dbraw/zinc/74/28/72/487742872.db2.gz QRFKEGMVZWSFIU-JLIMGVALSA-N 0 0 240.303 0.341 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[C@H]1C[NH3+] ZINC000251213857 487751159 /nfs/dbraw/zinc/75/11/59/487751159.db2.gz KTKVRIFOZKGTMW-LPEHRKFASA-N 0 0 242.319 0.683 10 0 BCAERN C[C@H](O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000251265672 487752834 /nfs/dbraw/zinc/75/28/34/487752834.db2.gz WPMNGLNAPYAJMN-IVZWLZJFSA-N 0 0 223.272 0.709 10 0 BCAERN COc1ccc(CN2CC(=O)CC2=O)cc1 ZINC000038351102 487801668 /nfs/dbraw/zinc/80/16/68/487801668.db2.gz DMGFIDULBDJTJF-UHFFFAOYSA-N 0 0 219.240 0.997 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458872 487821507 /nfs/dbraw/zinc/82/15/07/487821507.db2.gz MBJOJQZVWIXLST-UTLUCORTSA-N 0 0 242.319 0.731 10 0 BCAERN CC(F)(F)CCC(=O)N1CCO[C@@H](CO)C1 ZINC000676214377 487821774 /nfs/dbraw/zinc/82/17/74/487821774.db2.gz WJNBEYKCGHYLAI-MRVPVSSYSA-N 0 0 237.246 0.642 10 0 BCAERN COC(=O)C1(N(C)C)CCSCC1 ZINC000095533103 522835764 /nfs/dbraw/zinc/83/57/64/522835764.db2.gz FBHMUVIJPHSVHZ-UHFFFAOYSA-N 0 0 203.307 0.987 10 0 BCAERN C1OCC12CCO[C@@]1(CCSC1)N2 ZINC000757152842 586429368 /nfs/dbraw/zinc/42/93/68/586429368.db2.gz UZVUKUMZMVHSQM-SECBINFHSA-N 0 0 201.291 0.599 10 0 BCAERN O=C(NCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C1CC1 ZINC000252966963 487840763 /nfs/dbraw/zinc/84/07/63/487840763.db2.gz XTWGOAPOWRFGKS-JGPRNRPPSA-N 0 0 236.315 0.675 10 0 BCAERN C[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252981775 487841353 /nfs/dbraw/zinc/84/13/53/487841353.db2.gz SQZVIFRVDMXSRK-LURQLKTLSA-N 0 0 210.277 0.413 10 0 BCAERN CC1(NC(=O)[C@H]2CNC(=O)C2)CC=CC1 ZINC000654008073 487848994 /nfs/dbraw/zinc/84/89/94/487848994.db2.gz VHGWAWHLKFPZQI-MRVPVSSYSA-N 0 0 208.261 0.347 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000677082388 487861199 /nfs/dbraw/zinc/86/11/99/487861199.db2.gz AENFHCYDFOJPJB-ZJUUUORDSA-N 0 0 235.287 0.818 10 0 BCAERN OC[C@H]1COCCN1Cc1nccn1C(F)F ZINC000157468399 487912408 /nfs/dbraw/zinc/91/24/08/487912408.db2.gz LURNQOVAGVGSOK-QMMMGPOBSA-N 0 0 247.245 0.471 10 0 BCAERN CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)NC1=O ZINC000005759838 487919860 /nfs/dbraw/zinc/91/98/60/487919860.db2.gz UPOUGDHEEGKEGS-RKDXNWHRSA-N 0 0 212.293 0.672 10 0 BCAERN CC(C)CS(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000676844625 487936118 /nfs/dbraw/zinc/93/61/18/487936118.db2.gz BZJDTDDUQVTHCH-VHSXEESVSA-N 0 0 235.349 0.865 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@H](O)C1)N1CCCC1 ZINC000676845350 487936544 /nfs/dbraw/zinc/93/65/44/487936544.db2.gz LDXSURLOBXWUTN-ZJUUUORDSA-N 0 0 248.348 0.220 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000676844621 487936601 /nfs/dbraw/zinc/93/66/01/487936601.db2.gz BZJDTDDUQVTHCH-NXEZZACHSA-N 0 0 235.349 0.865 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2COCCN2)o1 ZINC000083873490 487954882 /nfs/dbraw/zinc/95/48/82/487954882.db2.gz IOHSQBWFLZWTKU-JTQLQIEISA-N 0 0 224.260 0.193 10 0 BCAERN CN(Cc1ccsc1)C(=O)[C@@H]1COCCN1 ZINC000083872467 487955091 /nfs/dbraw/zinc/95/50/91/487955091.db2.gz XZBVFAUSYSCKSO-JTQLQIEISA-N 0 0 240.328 0.695 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)[C@H]1COCCN1 ZINC000083872579 487955270 /nfs/dbraw/zinc/95/52/70/487955270.db2.gz NJUUOWILOKBVMO-WCBMZHEXSA-N 0 0 212.293 0.232 10 0 BCAERN O=c1/c(=C\c2ccco2)sc2nncn12 ZINC000000515464 322809880 /nfs/dbraw/zinc/80/98/80/322809880.db2.gz ZISOILGPJPNLCI-QPJJXVBHSA-N 0 0 219.225 0.292 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@]1(C)CCCO1 ZINC000124515331 322999415 /nfs/dbraw/zinc/99/94/15/322999415.db2.gz DMAZQWRFILAPLV-KOLCDFICSA-N 0 0 215.293 0.954 10 0 BCAERN COC[C@H]([NH3+])C(=O)N(Cc1ccccn1)C1CC1 ZINC000159720588 323044684 /nfs/dbraw/zinc/04/46/84/323044684.db2.gz HZPBSGIIUWDYEJ-LBPRGKRZSA-N 0 0 249.314 0.546 10 0 BCAERN O=C(NCC(F)(F)C(F)F)[C@H]1C[C@H](F)C[NH2+]1 ZINC000570207243 323052824 /nfs/dbraw/zinc/05/28/24/323052824.db2.gz GSHSCBWDDMBBFU-CRCLSJGQSA-N 0 0 246.179 0.703 10 0 BCAERN OCc1cn2cc(Br)ncc2n1 ZINC000216322372 323090143 /nfs/dbraw/zinc/09/01/43/323090143.db2.gz XRLVVJXWSSPBMS-UHFFFAOYSA-N 0 0 228.049 0.984 10 0 BCAERN CC(C)OC(=O)NCCCCS(C)(=O)=O ZINC000496047098 323091548 /nfs/dbraw/zinc/09/15/48/323091548.db2.gz FUKCLKOWRLEWPK-UHFFFAOYSA-N 0 0 237.321 0.946 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@@H](CO)C(C)(C)C ZINC000393933641 323097569 /nfs/dbraw/zinc/09/75/69/323097569.db2.gz KAMKFRFVABOFQF-UTLUCORTSA-N 0 0 229.320 0.935 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)[C@@H]1CCSC1 ZINC000123846469 323102846 /nfs/dbraw/zinc/10/28/46/323102846.db2.gz TZVSKQNMZCNYPJ-JGVFFNPUSA-N 0 0 228.317 0.086 10 0 BCAERN COc1ccc(NC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110341217 323116598 /nfs/dbraw/zinc/11/65/98/323116598.db2.gz IINSYQKZXOKBGG-MRVPVSSYSA-N 0 0 234.255 0.770 10 0 BCAERN COc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110342299 323116632 /nfs/dbraw/zinc/11/66/32/323116632.db2.gz QNDWMBFRJCYJNN-JTQLQIEISA-N 0 0 248.282 0.448 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)CC1 ZINC000110356671 323116996 /nfs/dbraw/zinc/11/69/96/323116996.db2.gz ISSBGPHOGMKARM-VHSXEESVSA-N 0 0 224.304 0.771 10 0 BCAERN Cc1ccc([C@@H](C)NC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000110360060 323117117 /nfs/dbraw/zinc/11/71/17/323117117.db2.gz VIMNTHINMVFZQK-BDAKNGLRSA-N 0 0 236.271 0.901 10 0 BCAERN Cc1ccc(CN(C)C(=O)[C@H]2CNC(=O)C2)o1 ZINC000110357656 323117140 /nfs/dbraw/zinc/11/71/40/323117140.db2.gz RPGDVFLUCLBRDK-SECBINFHSA-N 0 0 236.271 0.683 10 0 BCAERN CC(C)OCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110357535 323117172 /nfs/dbraw/zinc/11/71/72/323117172.db2.gz YIFDXDLUXVMQKO-SECBINFHSA-N 0 0 228.292 0.054 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000110360069 323117186 /nfs/dbraw/zinc/11/71/86/323117186.db2.gz VIMNTHINMVFZQK-IUCAKERBSA-N 0 0 236.271 0.901 10 0 BCAERN CC1(S(=O)(=O)N2CC[C@H](CCO)C2)CC1 ZINC000571344008 323142109 /nfs/dbraw/zinc/14/21/09/323142109.db2.gz NSEJMAPOEBWLAM-SECBINFHSA-N 0 0 233.333 0.573 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)ccn1 ZINC000235809974 323153219 /nfs/dbraw/zinc/15/32/19/323153219.db2.gz QSDXHTKJOKFKPW-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN CN(CCc1ccncc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000111134200 323156345 /nfs/dbraw/zinc/15/63/45/323156345.db2.gz MUQUGMQPNYOLDD-NSHDSACASA-N 0 0 247.298 0.219 10 0 BCAERN CN(C[C@H]1CCC[C@H]1O)C(=O)[C@H]1CCCO1 ZINC000535199588 323168398 /nfs/dbraw/zinc/16/83/98/323168398.db2.gz CWOROTKJPFBLPA-GMTAPVOTSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)CC[C@@H]2C)O1 ZINC000399256399 323202083 /nfs/dbraw/zinc/20/20/83/323202083.db2.gz RBKJUVFBFGUPGE-LNFKQOIKSA-N 0 0 227.304 0.926 10 0 BCAERN CC(C)CS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399350707 323204381 /nfs/dbraw/zinc/20/43/81/323204381.db2.gz YIVXJSXJKGGVHF-VHSXEESVSA-N 0 0 235.349 0.817 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@H](C)C(=O)N(C)C ZINC000043067076 323258764 /nfs/dbraw/zinc/25/87/64/323258764.db2.gz FQWWBBDIVOWBNE-DTWKUNHWSA-N 0 0 229.324 0.807 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@@H]2COCCN2)C1 ZINC000158475291 487960206 /nfs/dbraw/zinc/96/02/06/487960206.db2.gz NPKWRYRBCYVTIN-QWRGUYRKSA-N 0 0 226.320 0.479 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1cnccc1C ZINC000135558311 323943694 /nfs/dbraw/zinc/94/36/94/323943694.db2.gz VKKCYLYDNCAYRO-NXEZZACHSA-N 0 0 224.260 0.314 10 0 BCAERN C[C@H]1CN[C@H](c2cccc(F)c2)C(=O)N1 ZINC000108319551 323943711 /nfs/dbraw/zinc/94/37/11/323943711.db2.gz VLMFSFCOASKLLN-OIBJUYFYSA-N 0 0 208.236 0.975 10 0 BCAERN O=c1c(Br)cnc2[nH]ccn21 ZINC000196244884 323945464 /nfs/dbraw/zinc/94/54/64/323945464.db2.gz URUOAWXLSHOGHW-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN COC(=O)CN1CC[C@H](c2cccnc2)CC1=O ZINC000536957311 323968059 /nfs/dbraw/zinc/96/80/59/323968059.db2.gz CYTLCUSROYWZSE-JTQLQIEISA-N 0 0 248.282 0.961 10 0 BCAERN COC(=O)CN1CC[C@H](c2ccncc2)CC1=O ZINC000536959416 323971177 /nfs/dbraw/zinc/97/11/77/323971177.db2.gz NGCUHICFSYOVNY-NSHDSACASA-N 0 0 248.282 0.961 10 0 BCAERN CCn1nnc(Br)c1CO ZINC000536959571 323972035 /nfs/dbraw/zinc/97/20/35/323972035.db2.gz LHVRUNORNIRDCP-UHFFFAOYSA-N 0 0 206.043 0.553 10 0 BCAERN CCC(CC)CNC(=O)[C@H]1CNC(=O)C1 ZINC000122602919 324050099 /nfs/dbraw/zinc/05/00/99/324050099.db2.gz ZFQGAWMFBQNADT-SECBINFHSA-N 0 0 212.293 0.675 10 0 BCAERN CC1(C)O[C@@H]2C[N@@H+]3CCC[C@H](O)[C@@H]3[C@H]2O1 ZINC000255976050 324192597 /nfs/dbraw/zinc/19/25/97/324192597.db2.gz HEVZREBCOASZGR-JLIMGVALSA-N 0 0 213.277 0.345 10 0 BCAERN Cc1cocc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000529276794 324268450 /nfs/dbraw/zinc/26/84/50/324268450.db2.gz UZVLFWYQMHMDTQ-WPRPVWTQSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1cocc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000529276793 324268878 /nfs/dbraw/zinc/26/88/78/324268878.db2.gz UZVLFWYQMHMDTQ-WCBMZHEXSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1ccc(O)cc1NC(=O)[C@H]1CNC(=O)C1 ZINC000529922458 324433263 /nfs/dbraw/zinc/43/32/63/324433263.db2.gz FYEHXEQEOSIGNC-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN CCO[C@H]1C[C@H]1C(=O)NCC1CC(O)C1 ZINC000530091944 324464078 /nfs/dbraw/zinc/46/40/78/324464078.db2.gz XXBTZHBFXLOIMX-BMNUFHGDSA-N 0 0 213.277 0.299 10 0 BCAERN CN(OCC(F)(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000530258197 324561975 /nfs/dbraw/zinc/56/19/75/324561975.db2.gz NIWTVWIWEQJZJR-YFKPBYRVSA-N 0 0 240.181 0.075 10 0 BCAERN CN(OCC(F)(F)F)C(=O)[C@H]1CNC(=O)C1 ZINC000530258196 324562190 /nfs/dbraw/zinc/56/21/90/324562190.db2.gz NIWTVWIWEQJZJR-RXMQYKEDSA-N 0 0 240.181 0.075 10 0 BCAERN CC(C)OC(=O)N1CCCC[C@@H]1C(N)=O ZINC000127136897 324746770 /nfs/dbraw/zinc/74/67/70/324746770.db2.gz VKLNAHNIPKUKHS-MRVPVSSYSA-N 0 0 214.265 0.871 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000130523620 325062854 /nfs/dbraw/zinc/06/28/54/325062854.db2.gz TZSMEWHARAYQRS-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN CCN(C)S(=O)(=O)N[C@@H](C)C(C)C ZINC000072676510 325164737 /nfs/dbraw/zinc/16/47/37/325164737.db2.gz HRMFYNYJSTWZCF-QMMMGPOBSA-N 0 0 208.327 0.817 10 0 BCAERN CNC(=O)Cn1cc(NC[C@@H](C)COC)cn1 ZINC000131882229 325189034 /nfs/dbraw/zinc/18/90/34/325189034.db2.gz XBRLBHMFLRIGAB-SECBINFHSA-N 0 0 240.307 0.324 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)CN1CCCC1=O ZINC000132977140 325257757 /nfs/dbraw/zinc/25/77/57/325257757.db2.gz BOFCSZJXLAAVGI-SECBINFHSA-N 0 0 242.319 0.132 10 0 BCAERN CCNC(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000133203693 325277002 /nfs/dbraw/zinc/27/70/02/325277002.db2.gz CVCMPVUIHGLBCJ-IUCAKERBSA-N 0 0 200.282 0.232 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1C[C@@H](C)O[C@@H](CO)C1 ZINC000248713648 325618182 /nfs/dbraw/zinc/61/81/82/325618182.db2.gz QXONJPPVRUCTIW-GMTAPVOTSA-N 0 0 244.335 0.822 10 0 BCAERN O=C(NCC1CC(O)C1)c1cn2ccccc2n1 ZINC000091524960 325687257 /nfs/dbraw/zinc/68/72/57/325687257.db2.gz BMSKOGXILVINGS-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN C[C@H](O)CCNC(=O)[C@H]1[C@@H](C)[C@@H](C)O[C@H]1C ZINC000252680878 325690125 /nfs/dbraw/zinc/69/01/25/325690125.db2.gz DNFHBDSNZQWPCT-HHKYUTTNSA-N 0 0 229.320 0.933 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2cccn(C)c2=O)O1 ZINC000154480775 326145575 /nfs/dbraw/zinc/14/55/75/326145575.db2.gz AFCGJPBUQHKYAR-WCBMZHEXSA-N 0 0 236.271 0.891 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1cnn(C)c1 ZINC000154773897 326163625 /nfs/dbraw/zinc/16/36/25/326163625.db2.gz KWOKWAAVFCPEDU-LLVKDONJSA-N 0 0 236.319 0.473 10 0 BCAERN COC(=O)CCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000155949854 326215370 /nfs/dbraw/zinc/21/53/70/326215370.db2.gz WYOKVVUJLPVHRL-IONNQARKSA-N 0 0 215.249 0.091 10 0 BCAERN COC(=O)C[C@H]1CN(C(=O)OC(C)C)CCO1 ZINC000157043876 326254123 /nfs/dbraw/zinc/25/41/23/326254123.db2.gz BNOXJRROAQLBHZ-VIFPVBQESA-N 0 0 245.275 0.795 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@H]2CC(F)(F)CN2)CO1 ZINC000568634004 326369663 /nfs/dbraw/zinc/36/96/63/326369663.db2.gz FTPXIFQACPLBEK-GJMOJQLCSA-N 0 0 234.246 0.277 10 0 BCAERN CC(C)CCOCCN1CCOC[C@H]1CO ZINC000159243236 488010651 /nfs/dbraw/zinc/01/06/51/488010651.db2.gz AKBDURCOFLKYFM-GFCCVEGCSA-N 0 0 231.336 0.742 10 0 BCAERN COC(=O)CN(C)C(=O)C(=O)c1ccccc1 ZINC000280745333 488018193 /nfs/dbraw/zinc/01/81/93/488018193.db2.gz HNXWTVNETKDNAW-UHFFFAOYSA-N 0 0 235.239 0.501 10 0 BCAERN CC(C)(C)[C@H](O)CNc1cc(C#N)cnn1 ZINC000396945782 488022140 /nfs/dbraw/zinc/02/21/40/488022140.db2.gz KUIUDKYNYNLMKO-SECBINFHSA-N 0 0 220.276 1.167 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1CCSC1 ZINC000084447200 488052220 /nfs/dbraw/zinc/05/22/20/488052220.db2.gz UNMLRARYYZYDRN-MGURRDGZSA-N 0 0 215.318 0.627 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1CCCS1 ZINC000084447189 488052527 /nfs/dbraw/zinc/05/25/27/488052527.db2.gz JHGKZMZXUCNNTK-HACHORDNSA-N 0 0 215.318 0.769 10 0 BCAERN CCOCCC(=O)NCC1CC(O)C1 ZINC000084447376 488052397 /nfs/dbraw/zinc/05/23/97/488052397.db2.gz LXNMBENXMGJZOH-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN [NH3+]C[C@H](NC(=O)Cc1ccncc1)C(F)(F)F ZINC000401800835 488068993 /nfs/dbraw/zinc/06/89/93/488068993.db2.gz MUJKUPUAWGNMNA-QMMMGPOBSA-N 0 0 247.220 0.630 10 0 BCAERN COc1cc(NC(=O)[C@H]2COCCN2)ccn1 ZINC000310523899 488070067 /nfs/dbraw/zinc/07/00/67/488070067.db2.gz VTANXCCRODMRAU-SECBINFHSA-N 0 0 237.259 0.017 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@H](O)C[C@H](C)C1 ZINC000401922614 488074023 /nfs/dbraw/zinc/07/40/23/488074023.db2.gz XNFOOSXVARNYTM-IONNQARKSA-N 0 0 223.276 0.561 10 0 BCAERN OC[C@H]1COCCN1Cc1nc(C2CC2)no1 ZINC000168826432 487543298 /nfs/dbraw/zinc/54/32/98/487543298.db2.gz NLZIYBPBHHRIKL-VIFPVBQESA-N 0 0 239.275 0.140 10 0 BCAERN OC[C@H]1COCCN1Cc1noc(C2CC2)n1 ZINC000168880961 487550050 /nfs/dbraw/zinc/55/00/50/487550050.db2.gz FYTRBKQOFFJHAB-VIFPVBQESA-N 0 0 239.275 0.140 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cnc[nH]1 ZINC000673903119 487473595 /nfs/dbraw/zinc/47/35/95/487473595.db2.gz ADLIWBGKNSAHSO-JGVFFNPUSA-N 0 0 209.249 0.443 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cnc[nH]1 ZINC000673903120 487473669 /nfs/dbraw/zinc/47/36/69/487473669.db2.gz ADLIWBGKNSAHSO-SFYZADRCSA-N 0 0 209.249 0.443 10 0 BCAERN CCOCCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000673905579 487474740 /nfs/dbraw/zinc/47/47/40/487474740.db2.gz GDDMBANLZJDGSP-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN CCOCCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000673905576 487474781 /nfs/dbraw/zinc/47/47/81/487474781.db2.gz GDDMBANLZJDGSP-NXEZZACHSA-N 0 0 215.293 0.833 10 0 BCAERN O=C(CCn1ccnn1)N[C@H]1CCC[C@H](O)C1 ZINC000673906574 487475424 /nfs/dbraw/zinc/47/54/24/487475424.db2.gz RIUASARFJBVBTB-UWVGGRQHSA-N 0 0 238.291 0.088 10 0 BCAERN O=C(CCn1ccnc1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673908789 487476734 /nfs/dbraw/zinc/47/67/34/487476734.db2.gz QRXTXXXOTWIYPL-GHMZBOCLSA-N 0 0 237.303 0.693 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000673909947 487476902 /nfs/dbraw/zinc/47/69/02/487476902.db2.gz WSKVSUYGRNATIU-UWVGGRQHSA-N 0 0 237.303 0.762 10 0 BCAERN Cc1c[nH]nc1C(=O)N1CC[C@H](CCO)C1 ZINC000380837599 487488262 /nfs/dbraw/zinc/48/82/62/487488262.db2.gz SDFDNCCROJOKQN-SECBINFHSA-N 0 0 223.276 0.563 10 0 BCAERN CCc1noc(CN[C@H]2CCC(=O)N[C@@H]2C)n1 ZINC000685045510 487496663 /nfs/dbraw/zinc/49/66/63/487496663.db2.gz XATWKBWESKBVOE-SFYZADRCSA-N 0 0 238.291 0.389 10 0 BCAERN CC(C)[C@](C)(C[NH3+])NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000381522717 487511802 /nfs/dbraw/zinc/51/18/02/487511802.db2.gz VGHIPIRBYNFJMB-XLDPMVHQSA-N 0 0 228.292 0.197 10 0 BCAERN CC(C)n1ccnc1CN1C[C@H](O)[C@@H](CO)C1 ZINC000668235640 487513289 /nfs/dbraw/zinc/51/32/89/487513289.db2.gz PWMOHXHGIMFHGU-MNOVXSKESA-N 0 0 239.319 0.249 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000300712005 487525082 /nfs/dbraw/zinc/52/50/82/487525082.db2.gz SUOWQHKQVRZPBQ-JXUBOQSCSA-N 0 0 224.304 0.659 10 0 BCAERN Cn1cncc1C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000685422207 487520027 /nfs/dbraw/zinc/52/00/27/487520027.db2.gz LQSKLNUEIUVFTC-BDAKNGLRSA-N 0 0 223.276 0.453 10 0 BCAERN CN(CCC(C)(C)C)C(=O)[C@H]1COCCN1 ZINC000258977867 488145550 /nfs/dbraw/zinc/14/55/50/488145550.db2.gz PKOOZQLEJPDISM-SNVBAGLBSA-N 0 0 228.336 0.869 10 0 BCAERN CCNC(=O)[C@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250226888 487728550 /nfs/dbraw/zinc/72/85/50/487728550.db2.gz FPDPXKSXKIRMJQ-QEYWKRMJSA-N 0 0 224.304 0.673 10 0 BCAERN Cc1noc2ncnc(SC[C@H](O)CO)c12 ZINC000192477666 488139067 /nfs/dbraw/zinc/13/90/67/488139067.db2.gz CYIKZCXBYSUWFW-ZCFIWIBFSA-N 0 0 241.272 0.372 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000077103091 488151107 /nfs/dbraw/zinc/15/11/07/488151107.db2.gz SKXGLAJJAQKKAE-BDAKNGLRSA-N 0 0 200.282 0.998 10 0 BCAERN CC(C)(C)OC(=O)Cn1cnc2c1ncnc2N ZINC000039299455 488156914 /nfs/dbraw/zinc/15/69/14/488156914.db2.gz DLXYCJXQTOWEKX-UHFFFAOYSA-N 0 0 249.274 0.750 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)o1 ZINC000134918749 488169223 /nfs/dbraw/zinc/16/92/23/488169223.db2.gz QRKWGHZGGZPYEU-QMMMGPOBSA-N 0 0 222.244 0.340 10 0 BCAERN Nc1cccnc1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000231314723 488196871 /nfs/dbraw/zinc/19/68/71/488196871.db2.gz QYIIWZFIFWIICU-MWLCHTKSSA-N 0 0 249.314 0.945 10 0 BCAERN CC(C)[C@H](C)NC(=O)CCNS(C)(=O)=O ZINC000047667230 488214306 /nfs/dbraw/zinc/21/43/06/488214306.db2.gz RZSGQUKFNIJPJI-QMMMGPOBSA-N 0 0 236.337 0.086 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1COCCN1)C1CC1 ZINC000158004474 488225310 /nfs/dbraw/zinc/22/53/10/488225310.db2.gz WVMGOEZUJYRIDE-WCBMZHEXSA-N 0 0 212.293 0.137 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000678354105 488246201 /nfs/dbraw/zinc/24/62/01/488246201.db2.gz FFNDLWWTHZMIPY-NAKRPEOUSA-N 0 0 227.304 0.831 10 0 BCAERN CCn1ccnc(N[C@H]2CCC[C@H](O)C2)c1=O ZINC000678610987 488272586 /nfs/dbraw/zinc/27/25/86/488272586.db2.gz JMADZRMNIPGELH-UWVGGRQHSA-N 0 0 237.303 0.979 10 0 BCAERN Cc1nc(C)c(CN2CCO[C@H](CO)C2)o1 ZINC000684837175 488348421 /nfs/dbraw/zinc/34/84/21/488348421.db2.gz CSXLSMLXPWUIML-JTQLQIEISA-N 0 0 226.276 0.485 10 0 BCAERN O=C(N[C@H]1CCCc2occc21)[C@H]1CNC(=O)C1 ZINC000110359530 490105039 /nfs/dbraw/zinc/10/50/39/490105039.db2.gz LFTUFCVNOBQQFP-SCZZXKLOSA-N 0 0 248.282 0.909 10 0 BCAERN C[C@H](NC(=O)[C@H]1CNC(=O)C1)c1cccnc1 ZINC000110358028 490105322 /nfs/dbraw/zinc/10/53/22/490105322.db2.gz CUPTUXQJOYAKAN-WCBMZHEXSA-N 0 0 233.271 0.395 10 0 BCAERN Cc1nc2c([nH]1)C[C@@H](C(=O)NCCCO)CC2 ZINC000220581488 490236460 /nfs/dbraw/zinc/23/64/60/490236460.db2.gz GBWDNTYMALOILZ-VIFPVBQESA-N 0 0 237.303 0.322 10 0 BCAERN CCCCS(=O)(=O)NC[C@H]1CC(=O)N(C)C1 ZINC000074863228 490506804 /nfs/dbraw/zinc/50/68/04/490506804.db2.gz IKVPVRYWCMEDLT-SECBINFHSA-N 0 0 248.348 0.184 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H](C)C2CC2)CCOC1 ZINC000401706544 490584445 /nfs/dbraw/zinc/58/44/45/490584445.db2.gz HBDMHFKPSZZJGK-SKDRFNHKSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CCOC1 ZINC000401915660 490589020 /nfs/dbraw/zinc/58/90/20/490589020.db2.gz XSKAWEVPBSRZGG-CKYFFXLPSA-N 0 0 243.303 0.212 10 0 BCAERN Cn1ccc(C(=O)N[C@@H]2CCCC[C@H]2CO)n1 ZINC000230181691 491127956 /nfs/dbraw/zinc/12/79/56/491127956.db2.gz YWOQYVHLBYXTLF-VHSXEESVSA-N 0 0 237.303 0.701 10 0 BCAERN CCc1cc(N2C[C@H](OC)C[C@H]2CO)ncn1 ZINC000310524475 491161883 /nfs/dbraw/zinc/16/18/83/491161883.db2.gz OJYLKMHZIAOLQK-WDEREUQCSA-N 0 0 237.303 0.625 10 0 BCAERN CC[C@H]1CCN[C@@]2(CCS(=O)(=O)C2)O1 ZINC000757138676 582518280 /nfs/dbraw/zinc/51/82/80/582518280.db2.gz DACADCVRJLNHIC-IUCAKERBSA-N 0 0 219.306 0.290 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(C=O)s1 ZINC000757146043 582528971 /nfs/dbraw/zinc/52/89/71/582528971.db2.gz PXPJZPFAYKRMRZ-SSDOTTSWSA-N 0 0 210.258 0.625 10 0 BCAERN NC(=O)[C@@H]1CCN1C[C@@H]1CCCC(=O)C1 ZINC000757146223 582529640 /nfs/dbraw/zinc/52/96/40/582529640.db2.gz NVICXEJBMPZNIC-SCZZXKLOSA-N 0 0 210.277 0.305 10 0 BCAERN NC(=O)[C@H]1CCN1c1cc(Cl)nnc1Cl ZINC000757148057 582531936 /nfs/dbraw/zinc/53/19/36/582531936.db2.gz WIKVNOYLWQDOOH-SCSAIBSYSA-N 0 0 247.085 0.847 10 0 BCAERN NC(=O)[C@H]1CCN1CC(=O)c1cccs1 ZINC000757151976 582536096 /nfs/dbraw/zinc/53/60/96/582536096.db2.gz QXGPRZQZBQCISF-SSDOTTSWSA-N 0 0 224.285 0.490 10 0 BCAERN CC1(C)C[NH2+][C@@]2(CCOC2)O[C@]12CCOC2 ZINC000757151374 582536243 /nfs/dbraw/zinc/53/62/43/582536243.db2.gz ZJRVBQUFWFVQPI-RYUDHWBXSA-N 0 0 227.304 0.908 10 0 BCAERN C1OCC12CCO[C@@]1(CCCSC1)N2 ZINC000757153459 582538129 /nfs/dbraw/zinc/53/81/29/582538129.db2.gz WRDVCCIBGNZLKA-SNVBAGLBSA-N 0 0 215.318 0.989 10 0 BCAERN CNc1ncc(CN2CC[C@@H]2C(N)=O)s1 ZINC000757156341 582539524 /nfs/dbraw/zinc/53/95/24/582539524.db2.gz JYOUUCQOHUQHLZ-SSDOTTSWSA-N 0 0 226.305 0.244 10 0 BCAERN CCn1cnc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])c1 ZINC000757191898 582556256 /nfs/dbraw/zinc/55/62/56/582556256.db2.gz LGXBJAOZYRVHPR-HTQZYQBOSA-N 0 0 209.249 0.291 10 0 BCAERN CCn1nc(C)cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193480 582557445 /nfs/dbraw/zinc/55/74/45/582557445.db2.gz QYCXVBCDIQRAEM-RKDXNWHRSA-N 0 0 223.276 0.599 10 0 BCAERN Cn1cncc1[C@@H]1NCCc2nc[nH]c21 ZINC000400472626 582577031 /nfs/dbraw/zinc/57/70/31/582577031.db2.gz RMZRWJSRIKKFJD-JTQLQIEISA-N 0 0 203.249 0.378 10 0 BCAERN CCC[C@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000091785179 535588940 /nfs/dbraw/zinc/58/89/40/535588940.db2.gz FHSLSZJDPVUIBU-DTWKUNHWSA-N 0 0 228.292 0.135 10 0 BCAERN O=Cc1cccnc1N1CC[C@H](CO)C1 ZINC000236513056 582658076 /nfs/dbraw/zinc/65/80/76/582658076.db2.gz PWCHYBZCJFSFBE-VIFPVBQESA-N 0 0 206.245 0.713 10 0 BCAERN Cn1cc(CC[C@H](O)c2cn[nH]c2)cn1 ZINC000379772700 582683530 /nfs/dbraw/zinc/68/35/30/582683530.db2.gz BEUKOXXTRPEEDY-JTQLQIEISA-N 0 0 206.249 0.809 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2CCO)O1 ZINC000303742611 534208288 /nfs/dbraw/zinc/20/82/88/534208288.db2.gz UMLZQVQTRSJZIT-GMTAPVOTSA-N 0 0 227.304 0.927 10 0 BCAERN COC(=O)[C@@H](CC(C)C)SC[C@@H](O)CO ZINC000505533309 534244631 /nfs/dbraw/zinc/24/46/31/534244631.db2.gz PUIZXENZJMAHSE-DTWKUNHWSA-N 0 0 236.333 0.661 10 0 BCAERN CC1(C)C[C@H](N2C(=O)CCC2=O)C(=O)O1 ZINC000033874569 517514144 /nfs/dbraw/zinc/51/41/44/517514144.db2.gz ZICJNBJSTOSWKM-LURJTMIESA-N 0 0 211.217 0.230 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC2(CCC2)CC1 ZINC000308728700 518201858 /nfs/dbraw/zinc/20/18/58/518201858.db2.gz PCYBGTSDOIITSK-SNVBAGLBSA-N 0 0 236.315 0.915 10 0 BCAERN Cc1cc(C)nc(Cn2cnc(N)n2)n1 ZINC000700479549 582797709 /nfs/dbraw/zinc/79/77/09/582797709.db2.gz GZMOFTSNLYIMEY-UHFFFAOYSA-N 0 0 204.237 0.315 10 0 BCAERN CCOc1ccc(-n2ccnc(NN)c2=O)cc1 ZINC000229014143 520839073 /nfs/dbraw/zinc/83/90/73/520839073.db2.gz PNCSKYGLKUTBGP-UHFFFAOYSA-N 0 0 246.270 0.917 10 0 BCAERN CCOC(=O)[C@@H](N)C[C@@H](OC)C1CC1 ZINC000334163790 521075159 /nfs/dbraw/zinc/07/51/59/521075159.db2.gz FSKNFQWURWQYQF-DTWKUNHWSA-N 0 0 201.266 0.692 10 0 BCAERN CCC(CC)[C@H](N)c1noc(C(N)=O)n1 ZINC000095532866 521617983 /nfs/dbraw/zinc/61/79/83/521617983.db2.gz AMFCGKMZQATNRE-LURJTMIESA-N 0 0 212.253 0.605 10 0 BCAERN CC(=O)N[C@@H]1CCCN(C(=O)NC(C)C)C1 ZINC000079011603 534576569 /nfs/dbraw/zinc/57/65/69/534576569.db2.gz BVKGSZYDGZGSRA-SNVBAGLBSA-N 0 0 227.308 0.705 10 0 BCAERN COCCn1c(=O)[nH]c2cc(F)ccc2c1=O ZINC000229008887 522054965 /nfs/dbraw/zinc/05/49/65/522054965.db2.gz XFVFVRFMNDMUIU-UHFFFAOYSA-N 0 0 238.218 0.475 10 0 BCAERN CNS(=O)(=O)c1ccc2c(c1)NCCC2 ZINC000070562067 522299696 /nfs/dbraw/zinc/29/96/96/522299696.db2.gz URFBRYAWUDKHCQ-UHFFFAOYSA-N 0 0 226.301 0.953 10 0 BCAERN CCc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013584 524071879 /nfs/dbraw/zinc/07/18/79/524071879.db2.gz VWVSXGJJDCBNMQ-ZJUUUORDSA-N 0 0 244.254 0.830 10 0 BCAERN Cc1cccc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013217 524569742 /nfs/dbraw/zinc/56/97/42/524569742.db2.gz ZUFBFCDLEGSKPC-BDAKNGLRSA-N 0 0 230.227 0.576 10 0 BCAERN CCN[C@@H](Cn1cc(C)cn1)C(=O)OC ZINC000045436273 582878929 /nfs/dbraw/zinc/87/89/29/582878929.db2.gz AGENNBSCZKRQCU-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CCOC(=O)[C@H](Cn1ccnc1C)NC ZINC000045432806 582878934 /nfs/dbraw/zinc/87/89/34/582878934.db2.gz MEIXKARAJSBRCB-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN C[C@@]([NH3+])(CCCCn1cncn1)C(=O)[O-] ZINC000045435735 582879115 /nfs/dbraw/zinc/87/91/15/582879115.db2.gz DEHIKAHWZAMGNJ-SECBINFHSA-N 0 0 212.253 0.250 10 0 BCAERN CCCN[C@H](Cn1cccn1)C(=O)OC ZINC000045434948 582879428 /nfs/dbraw/zinc/87/94/28/582879428.db2.gz QMTMFVLEIFSCQL-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN COC(=O)[C@@](C)(N)Cn1nc(C)cc1C ZINC000045433951 582879492 /nfs/dbraw/zinc/87/94/92/582879492.db2.gz BMASAIAYVKJSPH-JTQLQIEISA-N 0 0 211.265 0.390 10 0 BCAERN CC[NH2+][C@H](Cn1ccnc1CC)C(=O)[O-] ZINC000045460439 582880102 /nfs/dbraw/zinc/88/01/02/582880102.db2.gz GLAFPISJNPAGKY-MRVPVSSYSA-N 0 0 211.265 0.508 10 0 BCAERN COC(=O)[C@@H](N)Cn1nc(C)c(C)c1C ZINC000045437979 582880333 /nfs/dbraw/zinc/88/03/33/582880333.db2.gz AYMCMQYEEUHCDF-VIFPVBQESA-N 0 0 211.265 0.309 10 0 BCAERN C[NH2+][C@@](C)(CCn1cc(Cl)cn1)C(=O)[O-] ZINC000045436954 582880339 /nfs/dbraw/zinc/88/03/39/582880339.db2.gz NLKBNPHFLKZWTA-VIFPVBQESA-N 0 0 231.683 0.989 10 0 BCAERN C[C@]([NH3+])(Cn1cc(Br)cn1)C(=O)[O-] ZINC000045437228 582880396 /nfs/dbraw/zinc/88/03/96/582880396.db2.gz BAZGFJIRVWZCIC-ZETCQYMHSA-N 0 0 248.080 0.448 10 0 BCAERN CCOc1cnn(C[C@](C)([NH3+])C(=O)[O-])c1 ZINC000389385925 582881207 /nfs/dbraw/zinc/88/12/07/582881207.db2.gz SOFTWZZUSSPSRQ-VIFPVBQESA-N 0 0 213.237 0.084 10 0 BCAERN CCc1c(C)nn(C[C@H]([NH3+])C(=O)[O-])c1C ZINC000045459122 582879995 /nfs/dbraw/zinc/87/99/95/582879995.db2.gz FYXIPFAAAWCBKH-VIFPVBQESA-N 0 0 211.265 0.474 10 0 BCAERN CC[NH2+][C@@](C)(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045437047 582880093 /nfs/dbraw/zinc/88/00/93/582880093.db2.gz OPQKVNYENNLZPF-VIFPVBQESA-N 0 0 231.683 0.989 10 0 BCAERN Cc1ccc(N)c(S(=O)(=O)N(C)C)c1 ZINC000057340235 524905924 /nfs/dbraw/zinc/90/59/24/524905924.db2.gz IHJGOYZWIYMYQK-UHFFFAOYSA-N 0 0 214.290 0.828 10 0 BCAERN Cc1cc(=O)[nH]c(CCn2cccn2)n1 ZINC000072221192 526120226 /nfs/dbraw/zinc/12/02/26/526120226.db2.gz LOESBPAQGKCDRW-UHFFFAOYSA-N 0 0 204.233 0.518 10 0 BCAERN COC(=O)CN1c2cc(N)ccc2OCC1=O ZINC000035453750 536473101 /nfs/dbraw/zinc/47/31/01/536473101.db2.gz QACIQVBCSSTOPJ-UHFFFAOYSA-N 0 0 236.227 0.167 10 0 BCAERN O=C1NC(=O)[C@H]2C1=NNN2c1cccc(F)c1 ZINC000229014472 527054977 /nfs/dbraw/zinc/05/49/77/527054977.db2.gz ZMSRQJYJOJDMHQ-HTQZYQBOSA-N 0 0 234.190 0.407 10 0 BCAERN NNc1nccn(-c2ccc(F)cc2)c1=O ZINC000229014527 527288741 /nfs/dbraw/zinc/28/87/41/527288741.db2.gz FCEVZDZPVJSMHF-UHFFFAOYSA-N 0 0 220.207 0.657 10 0 BCAERN Nc1c(Cl)ncnc1NCCCO ZINC000025492449 527432106 /nfs/dbraw/zinc/43/21/06/527432106.db2.gz AQYOZAZSTDPWMK-UHFFFAOYSA-N 0 0 202.645 0.507 10 0 BCAERN CCOC(=O)[C@@](C)(O)C(=O)OC(C)(C)C ZINC000504633126 527917134 /nfs/dbraw/zinc/91/71/34/527917134.db2.gz JLOOPQLKCDRXPR-SNVBAGLBSA-N 0 0 218.249 0.642 10 0 BCAERN CCOC(=O)[C@H](C)N1C[C@H](C)C[C@H](O)C1 ZINC000401607140 527959390 /nfs/dbraw/zinc/95/93/90/527959390.db2.gz GLQHPYXCEALFLX-UTLUCORTSA-N 0 0 215.293 0.641 10 0 BCAERN CCC[N@@H+]1[C@H](CC(=O)[O-])CC[C@H]1NC(N)=O ZINC000504677389 528329230 /nfs/dbraw/zinc/32/92/30/528329230.db2.gz QETUOKMLBVTOJA-YUMQZZPRSA-N 0 0 229.280 0.330 10 0 BCAERN CCCOCC(=O)NC[C@H](O)C(C)(C)C ZINC000305124340 528589153 /nfs/dbraw/zinc/58/91/53/528589153.db2.gz HYDQYYSQRKTYNC-VIFPVBQESA-N 0 0 217.309 0.936 10 0 BCAERN Nc1ccn(CCO[C@H]2CC2(F)F)n1 ZINC000701543745 582917330 /nfs/dbraw/zinc/91/73/30/582917330.db2.gz WDWOZGZRTCKMDI-LURJTMIESA-N 0 0 203.192 0.890 10 0 BCAERN CCOC(=O)CN1C[C@@H](C)C[C@H](O)C1 ZINC000401911402 528810343 /nfs/dbraw/zinc/81/03/43/528810343.db2.gz QMGGYRSZIRKBIS-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN CC1(C)[C@@H]2CN(Cc3noc(CN)n3)C[C@@H]21 ZINC000262138343 535043345 /nfs/dbraw/zinc/04/33/45/535043345.db2.gz DSASXMLIZVDSGS-OCAPTIKFSA-N 0 0 222.292 0.616 10 0 BCAERN CCCCc1nc(CSC[C@H](O)CO)no1 ZINC000177416130 535107537 /nfs/dbraw/zinc/10/75/37/535107537.db2.gz NOMYYCIEGNEARU-MRVPVSSYSA-N 0 0 246.332 0.999 10 0 BCAERN CC1(NC(=O)NCC(=O)NCC2CC2)CCC1 ZINC000183774691 535180696 /nfs/dbraw/zinc/18/06/96/535180696.db2.gz CMTFHBLBSAMEHW-UHFFFAOYSA-N 0 0 239.319 0.754 10 0 BCAERN CC(C)(NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000227507939 535233790 /nfs/dbraw/zinc/23/37/90/535233790.db2.gz JAYLBRATZWILEE-ZETCQYMHSA-N 0 0 210.277 0.427 10 0 BCAERN CC1(C)CCN(Cc2noc(CN)n2)C1 ZINC000261537826 535317544 /nfs/dbraw/zinc/31/75/44/535317544.db2.gz WJBXOHKQFZZTNW-UHFFFAOYSA-N 0 0 210.281 0.760 10 0 BCAERN CCN(CC)C(=O)N1CCCNC(=O)[C@H]1C ZINC000190988468 535450626 /nfs/dbraw/zinc/45/06/26/535450626.db2.gz IMIWJCPMRMNTGX-SECBINFHSA-N 0 0 227.308 0.659 10 0 BCAERN CCN(CC)C(=O)N1CCC[C@H]1CO ZINC000085959006 535450936 /nfs/dbraw/zinc/45/09/36/535450936.db2.gz KEWKYLXDVPHXDE-VIFPVBQESA-N 0 0 200.282 0.905 10 0 BCAERN CCN(CC)C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000334607528 535455625 /nfs/dbraw/zinc/45/56/25/535455625.db2.gz ASQKPAZDBHRDDU-DTWKUNHWSA-N 0 0 227.308 0.705 10 0 BCAERN CCOCCN(CC)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261934720 535583553 /nfs/dbraw/zinc/58/35/53/535583553.db2.gz MBRRIOPJHAVHDL-MNOVXSKESA-N 0 0 244.335 0.248 10 0 BCAERN COC[C@@H](C)S(=O)(=O)NCC(=O)C(C)C ZINC000185928787 536561115 /nfs/dbraw/zinc/56/11/15/536561115.db2.gz ZCAGBDVKJIZHTD-MRVPVSSYSA-N 0 0 237.321 0.166 10 0 BCAERN COC1(C)CN(C(=O)N[C@H]2CCO[C@H]2C)C1 ZINC000334418916 536578719 /nfs/dbraw/zinc/57/87/19/536578719.db2.gz PWDFLPCDTGNZCR-IUCAKERBSA-N 0 0 228.292 0.594 10 0 BCAERN COC(C)(C)C(=O)N1CCn2ccnc2C1 ZINC000226956024 536882086 /nfs/dbraw/zinc/88/20/86/536882086.db2.gz KBVLXJJSOJPDLT-UHFFFAOYSA-N 0 0 223.276 0.650 10 0 BCAERN COCCOCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130836535 536899668 /nfs/dbraw/zinc/89/96/68/536899668.db2.gz VSSVNNJDNWZPFK-QWRGUYRKSA-N 0 0 245.319 0.675 10 0 BCAERN COC(=O)[C@H](N)Cn1ncc(Cl)c1C ZINC000070704481 537881689 /nfs/dbraw/zinc/88/16/89/537881689.db2.gz VIOZPKCTQSXDJE-SSDOTTSWSA-N 0 0 217.656 0.345 10 0 BCAERN C[NH2+][C@](C)(Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704511 537881838 /nfs/dbraw/zinc/88/18/38/537881838.db2.gz KZBHKMSDZSDERZ-SECBINFHSA-N 0 0 231.683 0.908 10 0 BCAERN CCOC(=O)c1noc([C@H]2COCCO2)n1 ZINC000071047571 537886064 /nfs/dbraw/zinc/88/60/64/537886064.db2.gz BSRRBNKACGKLFL-ZCFIWIBFSA-N 0 0 228.204 0.334 10 0 BCAERN CCCNS(=O)(=O)C[C@H](O)C(C)C ZINC000725245727 538003500 /nfs/dbraw/zinc/00/35/00/538003500.db2.gz FIRQKZBSGDJOBD-QMMMGPOBSA-N 0 0 209.311 0.333 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C[C@H]1CCOC1 ZINC000725256880 538059835 /nfs/dbraw/zinc/05/98/35/538059835.db2.gz CLJPHJSOECPWRV-MRVPVSSYSA-N 0 0 248.290 0.297 10 0 BCAERN CCOC(=O)c1nnn(CC)c1-c1ccnn1C ZINC000725257007 538060043 /nfs/dbraw/zinc/06/00/43/538060043.db2.gz DYEQJHFBWCRQHM-UHFFFAOYSA-N 0 0 249.274 0.875 10 0 BCAERN COC(OC)C(=O)CC(=O)[C@H](C)OC ZINC000725256903 538060211 /nfs/dbraw/zinc/06/02/11/538060211.db2.gz BEUNMAADARHFDM-LURJTMIESA-N 0 0 204.222 0.169 10 0 BCAERN Cc1nc(C)c(Cn2ncc(N)n2)s1 ZINC000725250773 538027979 /nfs/dbraw/zinc/02/79/79/538027979.db2.gz RDYPVWGCCGLWFS-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1ncc(N)n1 ZINC000725250692 538028286 /nfs/dbraw/zinc/02/82/86/538028286.db2.gz OQCRDIMTSGNLRU-BQBZGAKWSA-N 0 0 211.269 0.336 10 0 BCAERN Cc1nccn1CCCn1ncc(N)n1 ZINC000725250921 538028387 /nfs/dbraw/zinc/02/83/87/538028387.db2.gz UPDOKLNFVRTDSN-UHFFFAOYSA-N 0 0 206.253 0.456 10 0 BCAERN CCN(CC)C(=O)[C@H](C)n1ncc(N)n1 ZINC000725250738 538027804 /nfs/dbraw/zinc/02/78/04/538027804.db2.gz QCGXUQLXYYKHHO-ZETCQYMHSA-N 0 0 211.269 0.290 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1ncc(N)n1 ZINC000725250737 538027852 /nfs/dbraw/zinc/02/78/52/538027852.db2.gz QCGXUQLXYYKHHO-SSDOTTSWSA-N 0 0 211.269 0.290 10 0 BCAERN CCC[C@@H](C(=O)OCC)n1ncc(N)n1 ZINC000725250672 538028553 /nfs/dbraw/zinc/02/85/53/538028553.db2.gz NYOMQPBMOHDRSJ-ZETCQYMHSA-N 0 0 212.253 0.765 10 0 BCAERN CN(C)c1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725256996 538061531 /nfs/dbraw/zinc/06/15/31/538061531.db2.gz DOPPDVQDUPXJPR-MRVPVSSYSA-N 0 0 237.263 0.145 10 0 BCAERN C[C@@H](CC(=O)[O-])C[C@H]([NH3+])c1ccnn1C ZINC000725256828 538060338 /nfs/dbraw/zinc/06/03/38/538060338.db2.gz AZDNSHMHYZAETH-SFYZADRCSA-N 0 0 211.265 0.921 10 0 BCAERN Cn1nccc1-c1nn(C)c2[nH]nc(N)c12 ZINC000725257161 538061225 /nfs/dbraw/zinc/06/12/25/538061225.db2.gz JNDDWHXVKOCBQJ-UHFFFAOYSA-N 0 0 217.236 0.279 10 0 BCAERN CO[C@H](C)C(=O)C1=C(O)C(C)(C)OC1 ZINC000725257085 538061887 /nfs/dbraw/zinc/06/18/87/538061887.db2.gz HOPVAUJEGDWAJV-RQJHMYQMSA-N 0 0 200.234 0.585 10 0 BCAERN Cn1nccc1-c1[nH]nc(Cl)c1CO ZINC000725257333 538064212 /nfs/dbraw/zinc/06/42/12/538064212.db2.gz KRZVLPIOKBZTQW-UHFFFAOYSA-N 0 0 212.640 0.956 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(C)(C)O ZINC000394010028 582940236 /nfs/dbraw/zinc/94/02/36/582940236.db2.gz UJAKPGYEOBVXCU-VGMNWLOBSA-N 0 0 215.293 0.830 10 0 BCAERN CCOC(=O)c1noc([C@H]2COC[C@H]2C)n1 ZINC000705172150 582954210 /nfs/dbraw/zinc/95/42/10/582954210.db2.gz MSJJRKHPCOAVFG-RQJHMYQMSA-N 0 0 226.232 0.996 10 0 BCAERN Nc1ccn(CCOC[C@H]2CCCO2)n1 ZINC000070946198 566272510 /nfs/dbraw/zinc/27/25/10/566272510.db2.gz URVVVEWYUQCDTH-SECBINFHSA-N 0 0 211.265 0.661 10 0 BCAERN O=Cc1ccc(N2CCOC[C@@H](O)C2)o1 ZINC000307347461 566278634 /nfs/dbraw/zinc/27/86/34/566278634.db2.gz QBUVTXYMBHMOGP-QMMMGPOBSA-N 0 0 211.217 0.290 10 0 BCAERN CC[C@H]1C[C@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000723052249 566281290 /nfs/dbraw/zinc/28/12/90/566281290.db2.gz OMUVHFOQGQOMEQ-BQBZGAKWSA-N 0 0 208.265 0.610 10 0 BCAERN CNC(=O)[C@H](C)n1cc(N)c(C)cc1=O ZINC000725248663 566301589 /nfs/dbraw/zinc/30/15/89/566301589.db2.gz AARVABVRIILVHN-ZETCQYMHSA-N 0 0 209.249 0.046 10 0 BCAERN CCCCNC(=O)N=S1(=O)CCNCC1 ZINC000725260995 566308022 /nfs/dbraw/zinc/30/80/22/566308022.db2.gz DMDLRTBGOYXSGD-UHFFFAOYSA-N 0 0 233.337 0.567 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)Cn1ccnc1 ZINC000324318408 566369651 /nfs/dbraw/zinc/36/96/51/566369651.db2.gz GXKUCAUIKUXKNA-SECBINFHSA-N 0 0 225.292 0.406 10 0 BCAERN CNS(=O)(=O)[C@H]1CCc2ncccc2C1 ZINC000669376069 566422881 /nfs/dbraw/zinc/42/28/81/566422881.db2.gz DPMQDLBNZHDMNV-VIFPVBQESA-N 0 0 226.301 0.488 10 0 BCAERN CNS(=O)(=O)[C@@H]1CO[C@H](C(C)C)C1 ZINC000669376112 566423158 /nfs/dbraw/zinc/42/31/58/566423158.db2.gz FZDSVHMNELBAEH-YUMQZZPRSA-N 0 0 207.295 0.349 10 0 BCAERN CC(C)(CNC(=O)CC1CC1)CS(C)(=O)=O ZINC000669381271 566424631 /nfs/dbraw/zinc/42/46/31/566424631.db2.gz DTLAMZVEIVOGIK-UHFFFAOYSA-N 0 0 247.360 0.974 10 0 BCAERN CCN(C[C@@H](O)CO)C(=O)OC(C)(C)C ZINC000669381261 566425766 /nfs/dbraw/zinc/42/57/66/566425766.db2.gz DHPRRQUKLLFPAU-MRVPVSSYSA-N 0 0 219.281 0.597 10 0 BCAERN CSCC[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000004556854 571686923 /nfs/dbraw/zinc/68/69/23/571686923.db2.gz DZMGFGQBRYWJOR-HTQZYQBOSA-N 0 0 246.332 0.142 10 0 endogenous,in-man BCAERN CC[C@H](C)CC[C@H](O)[C@H]1C(=O)OC[C@H]1CO ZINC000005924734 560203854 /nfs/dbraw/zinc/20/38/54/560203854.db2.gz LOMGRMLVVBQVNJ-VLEAKVRGSA-N 0 0 230.304 0.955 10 0 in-vitro BCAERN CCC(=O)OC[C@H](COC(C)=O)OC(C)=O ZINC000015261745 571738364 /nfs/dbraw/zinc/73/83/64/571738364.db2.gz LVONJPHZHFUJEU-VIFPVBQESA-N 0 0 232.232 0.434 10 0 endogenous,in-man BCAERN CC[C@@H]1CN(CC[C@@H]([NH3+])C(=O)[O-])C[C@@H](CC)O1 ZINC000398578935 583143176 /nfs/dbraw/zinc/14/31/76/583143176.db2.gz HOOGMONMEMZUFS-GMTAPVOTSA-N 0 0 244.335 0.678 10 0 BCAERN [NH3+]CCc1ccc(OS(=O)(=O)[O-])cc1 ZINC000006092852 571691202 /nfs/dbraw/zinc/69/12/02/571691202.db2.gz DYDUXGMDSXJQFT-UHFFFAOYSA-N 0 0 217.246 0.369 10 0 endogenous,in-man BCAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000043561941 574414839 /nfs/dbraw/zinc/41/48/39/574414839.db2.gz JWBXCSQZLLIOCI-OPRDCNLKSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN CCOC(=O)[C@@H](O)C1=CCSCC1 ZINC000675052211 583301136 /nfs/dbraw/zinc/30/11/36/583301136.db2.gz AXRLTHILCANDRP-QMMMGPOBSA-N 0 0 202.275 0.974 10 0 BCAERN CC(=O)N[C@H]1CCCN(C(=O)C(F)(F)F)C1 ZINC000112021853 588780451 /nfs/dbraw/zinc/78/04/51/588780451.db2.gz ZWQQENFTLRCXNJ-ZETCQYMHSA-N 0 0 238.209 0.676 10 0 BCAERN C[C@@H]1CN(C(=O)n2ccnc2)CCCO1 ZINC000112345055 588794802 /nfs/dbraw/zinc/79/48/02/588794802.db2.gz XRYJKMAYTOUMTN-SECBINFHSA-N 0 0 209.249 0.962 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)N[C@H](C)CC2 ZINC000234586236 582460234 /nfs/dbraw/zinc/46/02/34/582460234.db2.gz BYWXBBZNZCTVQG-ZCFIWIBFSA-N 0 0 244.320 0.532 10 0 BCAERN N[C@@H](C[NH3+])c1nc(N2C[C@@H]3CCC[C@@H]3C2)no1 ZINC000757124866 582499954 /nfs/dbraw/zinc/49/99/54/582499954.db2.gz QKZBGBRUXLLRNO-YIZRAAEISA-N 0 0 237.307 0.264 10 0 BCAERN CO[C@@H](C)[C@@H]1NC(=S)N(CCF)C1=O ZINC000757129880 582503971 /nfs/dbraw/zinc/50/39/71/582503971.db2.gz JSBSKUTWYXDTTB-WDSKDSINSA-N 0 0 220.269 0.076 10 0 BCAERN COCC[C@H]1NC(=S)N(CCF)C1=O ZINC000757130749 582504526 /nfs/dbraw/zinc/50/45/26/582504526.db2.gz MJLCZYUEJYNRCN-ZCFIWIBFSA-N 0 0 220.269 0.078 10 0 BCAERN CC(C)[C@@H]1NC(=S)N(CCF)C1=O ZINC000757130952 582504810 /nfs/dbraw/zinc/50/48/10/582504810.db2.gz NBTZCXGONWARRS-LURJTMIESA-N 0 0 204.270 0.697 10 0 BCAERN C[C@@H](O)CCNc1cnn(CCOCCO)c1 ZINC000757137131 582516752 /nfs/dbraw/zinc/51/67/52/582516752.db2.gz XHTZXPZXLQQPPD-SNVBAGLBSA-N 0 0 243.307 0.075 10 0 BCAERN CC1(C)CNC2(CNC2)OC12CCOCC2 ZINC000757139336 582518908 /nfs/dbraw/zinc/51/89/08/582518908.db2.gz GTJKLCORQZEORI-UHFFFAOYSA-N 0 0 226.320 0.481 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccnc(Cl)c1N ZINC000757139509 582519451 /nfs/dbraw/zinc/51/94/51/582519451.db2.gz CFJJSVZPQBGWCP-ZCFIWIBFSA-N 0 0 226.667 0.381 10 0 BCAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])O[C@@]12CCCOC2 ZINC000757139242 582519601 /nfs/dbraw/zinc/51/96/01/582519601.db2.gz GHIKBCBNYRCZJH-LDYMZIIASA-N 0 0 229.276 0.592 10 0 BCAERN Cc1cc(N)cc(N2CC[C@@H]2C(N)=O)c1 ZINC000757139268 582519854 /nfs/dbraw/zinc/51/98/54/582519854.db2.gz AIYFEAJMZWCDDV-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN CC1(C)C[NH2+][C@@H](C(=O)[O-])O[C@@]12CCOC2 ZINC000757139805 582520385 /nfs/dbraw/zinc/52/03/85/582520385.db2.gz HMEJYVXSHXWOCN-GMSGAONNSA-N 0 0 215.249 0.202 10 0 BCAERN Cc1cc(N)ccc1N1CC[C@H]1C(N)=O ZINC000757142535 582523111 /nfs/dbraw/zinc/52/31/11/582523111.db2.gz GAVKFAVYTVGJPK-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccnc(Cl)n1 ZINC000757146285 582529826 /nfs/dbraw/zinc/52/98/26/582529826.db2.gz PTRMQMNOXSGAEV-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN C1CC2(C1)CNC1(CNC1)OC21CCC1 ZINC000757146933 582530453 /nfs/dbraw/zinc/53/04/53/582530453.db2.gz RMWFEAYHEOYZIZ-UHFFFAOYSA-N 0 0 208.305 0.999 10 0 BCAERN C[C@H]1O[C@]2(CCS(=O)(=O)C2)NCC1(C)C ZINC000757148352 582533235 /nfs/dbraw/zinc/53/32/35/582533235.db2.gz NDSHFBNHGBSNMV-SCZZXKLOSA-N 0 0 233.333 0.536 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(Cl)cc1N ZINC000757153543 582537459 /nfs/dbraw/zinc/53/74/59/582537459.db2.gz UHUVRXHSJWEZDX-SECBINFHSA-N 0 0 225.679 0.986 10 0 BCAERN CCC[C@@H](C)NC(=O)N1CC[C@H]1C(N)=O ZINC000757155926 582539675 /nfs/dbraw/zinc/53/96/75/582539675.db2.gz JDBHRZDMQNCCRE-SFYZADRCSA-N 0 0 213.281 0.444 10 0 BCAERN NC(=O)[C@@H]1CCN1Cc1nnc(Cl)s1 ZINC000757158220 582540258 /nfs/dbraw/zinc/54/02/58/582540258.db2.gz OWGDQNWTKOVDEG-BYPYZUCNSA-N 0 0 232.696 0.251 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)c1sccc1N ZINC000757163435 582544736 /nfs/dbraw/zinc/54/47/36/582544736.db2.gz ZTZUWPKLYPBHKC-ZCFIWIBFSA-N 0 0 225.273 0.030 10 0 BCAERN CCOC(=O)[C@@H]1C[C@@](OC)(C(F)F)CN1 ZINC000757170854 582550528 /nfs/dbraw/zinc/55/05/28/582550528.db2.gz KGNPCUZWQZDXDI-RCOVLWMOSA-N 0 0 223.219 0.562 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC12CCSCC2 ZINC000757184851 582554332 /nfs/dbraw/zinc/55/43/32/582554332.db2.gz MLCLEMUATFNADG-SSDOTTSWSA-N 0 0 201.291 0.804 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H](NC(=O)c2ccccc2)C1 ZINC000757191909 582556320 /nfs/dbraw/zinc/55/63/20/582556320.db2.gz GHEQJPZSQFECGM-GHMZBOCLSA-N 0 0 248.282 0.479 10 0 BCAERN Cc1nnccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193447 582557263 /nfs/dbraw/zinc/55/72/63/582557263.db2.gz QCDSYTIBCBVRRS-BDAKNGLRSA-N 0 0 207.233 0.173 10 0 BCAERN CCn1nc(C)cc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193479 582557462 /nfs/dbraw/zinc/55/74/62/582557462.db2.gz QYCXVBCDIQRAEM-IUCAKERBSA-N 0 0 223.276 0.599 10 0 BCAERN CCc1nnc(C)cc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757193873 582557802 /nfs/dbraw/zinc/55/78/02/582557802.db2.gz UCUSQYZNUUKULL-ZJUUUORDSA-N 0 0 235.287 0.735 10 0 BCAERN O=S1(=O)CC[C@@]2(CCC[C@H]2CO)C1 ZINC000757195211 582557965 /nfs/dbraw/zinc/55/79/65/582557965.db2.gz IJLVRRFFADVEIJ-IUCAKERBSA-N 0 0 204.291 0.584 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@H]1COc2ccccc2O1 ZINC000757194087 582558000 /nfs/dbraw/zinc/55/80/00/582558000.db2.gz VVFPCBATQSVLHI-KBVBSXBZSA-N 0 0 249.266 0.747 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1cccn2nccc12 ZINC000757194084 582558385 /nfs/dbraw/zinc/55/83/85/582558385.db2.gz VSIONSWUJRTMIE-UWVGGRQHSA-N 0 0 231.255 0.722 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc2n[nH]cc2c1 ZINC000757195121 582558412 /nfs/dbraw/zinc/55/84/12/582558412.db2.gz ZTQITVCCMMICTM-VHSXEESVSA-N 0 0 231.255 0.951 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@H](c2cncnc2)[NH2+]1 ZINC000757218603 582562090 /nfs/dbraw/zinc/56/20/90/582562090.db2.gz VFKOKWAMQUHYKR-NQMVMOMDSA-N 0 0 221.260 0.990 10 0 BCAERN C[C@@H]1CCn2nc([C@H]3CCOC3)nc2N1 ZINC000235398331 582576531 /nfs/dbraw/zinc/57/65/31/582576531.db2.gz IXPYNDFIUAVZQE-SFYZADRCSA-N 0 0 208.265 0.986 10 0 BCAERN C[C@@H]1CCn2nc([C@@H]3CCOC3)nc2N1 ZINC000235398210 582577010 /nfs/dbraw/zinc/57/70/10/582577010.db2.gz IXPYNDFIUAVZQE-HTQZYQBOSA-N 0 0 208.265 0.986 10 0 BCAERN Cc1cc(=O)n(C[C@@H](O)C(C)C)cc1N ZINC000300830596 582592489 /nfs/dbraw/zinc/59/24/89/582592489.db2.gz CJKGHEXCAZXFNI-SNVBAGLBSA-N 0 0 210.277 0.756 10 0 BCAERN Cc1cc(N)nn1CCc1ccnn1C ZINC000300841450 582592602 /nfs/dbraw/zinc/59/26/02/582592602.db2.gz FKTIVJXWADXGPK-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN C[C@]1(O)CCN(c2ncccc2C=O)C1 ZINC000235783344 582610042 /nfs/dbraw/zinc/61/00/42/582610042.db2.gz HYZXDZGUIZJUKX-NSHDSACASA-N 0 0 206.245 0.855 10 0 BCAERN NC(=O)[C@H]1CCN(c2csc(C=O)c2)C1 ZINC000236285385 582646485 /nfs/dbraw/zinc/64/64/85/582646485.db2.gz DEKOKKUSIWRCBZ-ZETCQYMHSA-N 0 0 224.285 0.872 10 0 BCAERN O=Cc1ccccc1N1C[C@H](O)[C@@H](O)C1 ZINC000236614623 582661964 /nfs/dbraw/zinc/66/19/64/582661964.db2.gz SDWOUGPFNDIJKL-QWRGUYRKSA-N 0 0 207.229 0.041 10 0 BCAERN O=Cc1sc(N2C[C@@H](O)[C@@H](O)C2)nc1Cl ZINC000236616335 582662164 /nfs/dbraw/zinc/66/21/64/582662164.db2.gz OWBZHZSKUMTRFC-SYDPRGILSA-N 0 0 248.691 0.151 10 0 BCAERN COc1ncc([C@@H](O)c2cn[nH]c2)cn1 ZINC000379846703 582684226 /nfs/dbraw/zinc/68/42/26/582684226.db2.gz IBWHPKRWEBHYIV-MRVPVSSYSA-N 0 0 206.205 0.290 10 0 BCAERN CC(C)N1CC[C@H](n2cc(N)nn2)C1=O ZINC000725249701 582742974 /nfs/dbraw/zinc/74/29/74/582742974.db2.gz JSRMYUYMSMLKOC-ZETCQYMHSA-N 0 0 209.253 0.042 10 0 BCAERN CN(C)c1nc(Cn2cc(N)nn2)cs1 ZINC000700012490 582748199 /nfs/dbraw/zinc/74/81/99/582748199.db2.gz KUPBHJJDIZIZJR-UHFFFAOYSA-N 0 0 224.293 0.431 10 0 BCAERN Cc1cc(C)nc(Cn2ccc(N)n2)n1 ZINC000700479325 582798206 /nfs/dbraw/zinc/79/82/06/582798206.db2.gz CWGDSNXFZGLDAA-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN COC(=O)[C@@H](Cn1ccnc1)NC1CC1 ZINC000045431614 582878090 /nfs/dbraw/zinc/87/80/90/582878090.db2.gz MBWQGZZWRNZSGX-SECBINFHSA-N 0 0 209.249 0.177 10 0 BCAERN CCOc1cnn(C[C@@](C)([NH3+])C(=O)[O-])c1 ZINC000389385924 582881356 /nfs/dbraw/zinc/88/13/56/582881356.db2.gz SOFTWZZUSSPSRQ-SECBINFHSA-N 0 0 213.237 0.084 10 0 BCAERN CCc1nnc(Cn2cc(N)nn2)s1 ZINC000702716282 582927068 /nfs/dbraw/zinc/92/70/68/582927068.db2.gz FMLQBNJZXUMPCU-UHFFFAOYSA-N 0 0 210.266 0.323 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CCOC[C@H]2OC ZINC000393900163 582932569 /nfs/dbraw/zinc/93/25/69/582932569.db2.gz DRNPQGBBNBJRCL-KHQFGBGNSA-N 0 0 216.233 0.122 10 0 BCAERN C[C@@H]([C@@H]([NH3+])C(=O)[O-])n1ccnc1C1CC1 ZINC000704169044 582938548 /nfs/dbraw/zinc/93/85/48/582938548.db2.gz RNPSDKWCDBZCAT-POYBYMJQSA-N 0 0 209.249 0.733 10 0 BCAERN Cc1nn(CCCCS(C)(=O)=O)cc1N ZINC000707347143 582965205 /nfs/dbraw/zinc/96/52/05/582965205.db2.gz HBYKYUJOUDOYGN-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN Cc1c(N)cnn1Cc1ncc(C)cn1 ZINC000707914553 582968497 /nfs/dbraw/zinc/96/84/97/582968497.db2.gz DUHSULGFLJBFAI-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN CC[C@@H](Cn1nc(N)nc1Br)OC ZINC000397117970 583097045 /nfs/dbraw/zinc/09/70/45/583097045.db2.gz WYJXLAZBURXBAG-YFKPBYRVSA-N 0 0 249.112 0.878 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1cc(N)cn1 ZINC000020420488 583130687 /nfs/dbraw/zinc/13/06/87/583130687.db2.gz ZESGKEDCZKMZDF-MRVPVSSYSA-N 0 0 210.281 0.799 10 0 BCAERN CCCCNC(=O)[C@H](C)n1cc(N)cn1 ZINC000020420463 583130852 /nfs/dbraw/zinc/13/08/52/583130852.db2.gz INDMSECMCIQHCX-QMMMGPOBSA-N 0 0 210.281 0.943 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1cc(N)cn1 ZINC000020420490 583130985 /nfs/dbraw/zinc/13/09/85/583130985.db2.gz YLVHLKPMPJIBKK-ZETCQYMHSA-N 0 0 210.281 0.941 10 0 BCAERN CCOC(=O)[C@H](O)C1=CCSCC1 ZINC000675052210 583300974 /nfs/dbraw/zinc/30/09/74/583300974.db2.gz AXRLTHILCANDRP-MRVPVSSYSA-N 0 0 202.275 0.974 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CCC[C@H](NC(C)=O)C1 ZINC000900251210 584289191 /nfs/dbraw/zinc/28/91/91/584289191.db2.gz GZOFHDHATHFLFY-NBLPHYOQSA-N 0 0 240.303 0.051 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CCC[C@@H](NC(C)=O)C1 ZINC000900251212 584289304 /nfs/dbraw/zinc/28/93/04/584289304.db2.gz GZOFHDHATHFLFY-YYMQPOIQSA-N 0 0 240.303 0.051 10 0 BCAERN Cc1ncc(C(=O)N2CCn3ccnc3C2)n1C ZINC000900666037 584337355 /nfs/dbraw/zinc/33/73/55/584337355.db2.gz PQSAYNZRQGFFTD-UHFFFAOYSA-N 0 0 245.286 0.581 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666975 584337616 /nfs/dbraw/zinc/33/76/16/584337616.db2.gz XWRHNRQOZSYSPH-HPOULIHZSA-N 0 0 221.260 0.162 10 0 BCAERN CCC/C=C\[C@@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666302 584337654 /nfs/dbraw/zinc/33/76/54/584337654.db2.gz SRQISCIHIKKYAO-DOGVGXBMSA-N 0 0 249.314 0.943 10 0 BCAERN C/C=C/[C@@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666974 584337657 /nfs/dbraw/zinc/33/76/57/584337657.db2.gz XWRHNRQOZSYSPH-GKQMSVHHSA-N 0 0 221.260 0.162 10 0 BCAERN CCC/C=C\[C@H](O)C(=O)N[C@@H]1CCO[C@@H]1C ZINC000901263573 584417466 /nfs/dbraw/zinc/41/74/66/584417466.db2.gz ISWSOPOYPIBDPP-ZLQXEKKBSA-N 0 0 227.304 0.997 10 0 BCAERN CC(C)OC(=O)NC[C@H]1COCCO1 ZINC000127044054 584944182 /nfs/dbraw/zinc/94/41/82/584944182.db2.gz XHHIAIHKWHGNKK-QMMMGPOBSA-N 0 0 203.238 0.536 10 0 BCAERN O=C(C1CCOCC1)[C@H]1CCCOC1=O ZINC000200817146 585014661 /nfs/dbraw/zinc/01/46/61/585014661.db2.gz TWFKTBIFMQZWRL-SECBINFHSA-N 0 0 212.245 0.935 10 0 BCAERN COCCCCOC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000103334627 585095253 /nfs/dbraw/zinc/09/52/53/585095253.db2.gz WNTYSCPJHKAZLG-BDAKNGLRSA-N 0 0 230.260 0.765 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@H]1CCCO1 ZINC000103552395 585335989 /nfs/dbraw/zinc/33/59/89/585335989.db2.gz QZKGMMTZWJLGLT-RKDXNWHRSA-N 0 0 202.250 0.991 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@H]1CCOC1 ZINC000103552148 585336046 /nfs/dbraw/zinc/33/60/46/585336046.db2.gz NYOJQENMNKOUNF-BDAKNGLRSA-N 0 0 202.250 0.849 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC(F)F ZINC000103651740 586266069 /nfs/dbraw/zinc/26/60/69/586266069.db2.gz QCQDEBUZAZZXKZ-RFZPGFLSSA-N 0 0 208.160 0.604 10 0 BCAERN O[C@@H](Cn1nnc2c1nc[nH]c2=S)C1CC1 ZINC000757565976 586305256 /nfs/dbraw/zinc/30/52/56/586305256.db2.gz CXEYGDPKKJQHJT-LURJTMIESA-N 0 0 237.288 0.281 10 0 BCAERN NS(=O)(=O)c1c[nH]c2cc(C=O)ccc21 ZINC000757127538 586426060 /nfs/dbraw/zinc/42/60/60/586426060.db2.gz LFIJOBZZUIZKCN-UHFFFAOYSA-N 0 0 224.241 0.628 10 0 BCAERN OCCOCCn1cc(NC2CC2)cn1 ZINC000757129032 586426127 /nfs/dbraw/zinc/42/61/27/586426127.db2.gz HWDHRJHYQHOYTL-UHFFFAOYSA-N 0 0 211.265 0.466 10 0 BCAERN NC(=O)[C@H]1CCN1c1nsnc1Cl ZINC000757144012 586428293 /nfs/dbraw/zinc/42/82/93/586428293.db2.gz HORZMNSLIPYPSS-GSVOUGTGSA-N 0 0 218.669 0.256 10 0 BCAERN NS(=O)(=O)c1cncc2sccc21 ZINC000757168960 586432413 /nfs/dbraw/zinc/43/24/13/586432413.db2.gz QHEUWDBKCIYHPP-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN Nc1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cc1 ZINC000757183077 586433601 /nfs/dbraw/zinc/43/36/01/586433601.db2.gz DLRPZSNDRAGYMU-VHSXEESVSA-N 0 0 206.245 0.656 10 0 BCAERN [NH3+][C@@]1(c2noc(CCC(=O)[O-])n2)CCSC1 ZINC000757182450 586433728 /nfs/dbraw/zinc/43/37/28/586433728.db2.gz IXXHZNKITLUPFK-VIFPVBQESA-N 0 0 243.288 0.378 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ncccc1F ZINC000757188569 586435167 /nfs/dbraw/zinc/43/51/67/586435167.db2.gz KJKMMKQDBPIEIU-BQBZGAKWSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cccc(=O)[nH]1 ZINC000757189467 586435211 /nfs/dbraw/zinc/43/52/11/586435211.db2.gz HPOUUHYWXMLHSC-BQBZGAKWSA-N 0 0 208.217 0.175 10 0 BCAERN Cc1cccnc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757190227 586435352 /nfs/dbraw/zinc/43/53/52/586435352.db2.gz ITCDFZBVAATLML-RKDXNWHRSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cnn2ccncc12 ZINC000757190045 586435409 /nfs/dbraw/zinc/43/54/09/586435409.db2.gz IOJKRRVBHQNDFY-VXNVDRBHSA-N 0 0 232.243 0.117 10 0 BCAERN Cc1cncc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757190543 586435614 /nfs/dbraw/zinc/43/56/14/586435614.db2.gz JLIAASLTNYYEHO-ZJUUUORDSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1Cc1cccnc1 ZINC000757192505 586436143 /nfs/dbraw/zinc/43/61/43/586436143.db2.gz MHMBRSQWXMNCSG-UWVGGRQHSA-N 0 0 206.245 0.544 10 0 BCAERN [NH3+][C@H]1CC[NH2+]C[C@H]1c1ccc(C(=O)[O-])cc1 ZINC000757209005 586438084 /nfs/dbraw/zinc/43/80/84/586438084.db2.gz BQZAKUKNPBPDHE-QWRGUYRKSA-N 0 0 220.272 0.789 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@H](c2cnn(C)c2)[NH2+]1 ZINC000757210255 586438617 /nfs/dbraw/zinc/43/86/17/586438617.db2.gz AKXZLFKXMBCXSJ-NQMVMOMDSA-N 0 0 223.276 0.934 10 0 BCAERN CCn1cc([C@H]2CC[NH2+][C@@H](C(=O)[O-])C2)cn1 ZINC000757230063 586443103 /nfs/dbraw/zinc/44/31/03/586443103.db2.gz FZZKBNFYRHMUEH-WCBMZHEXSA-N 0 0 223.276 0.823 10 0 BCAERN CCn1cc([C@H]2C[NH2+]CC[C@@H]2C(=O)[O-])cn1 ZINC000757234197 586443342 /nfs/dbraw/zinc/44/33/42/586443342.db2.gz KJVXLOPQBMEWED-VHSXEESVSA-N 0 0 223.276 0.681 10 0 BCAERN CCn1cc([C@@H]2CC[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000757237098 586443559 /nfs/dbraw/zinc/44/35/59/586443559.db2.gz PKIJJRVMRGYTFS-UWVGGRQHSA-N 0 0 223.276 0.681 10 0 BCAERN CN(CC(=O)N1CCCC1)C(=O)n1ccnc1 ZINC000106033343 588243509 /nfs/dbraw/zinc/24/35/09/588243509.db2.gz WKKIXRODFWVQEA-UHFFFAOYSA-N 0 0 236.275 0.405 10 0 BCAERN COC[C@@H](C)C(=O)OCC(=O)C1CC1 ZINC000109373829 588558298 /nfs/dbraw/zinc/55/82/98/588558298.db2.gz ZHRZINYZCNSCCO-SSDOTTSWSA-N 0 0 200.234 0.791 10 0 BCAERN CCS(=O)(=O)CCN1C[C@@H](C)O[C@H](C)C1 ZINC000118390168 589169942 /nfs/dbraw/zinc/16/99/42/589169942.db2.gz AEWKXNGTTDDSLV-NXEZZACHSA-N 0 0 235.349 0.530 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCCc1cn[nH]c1 ZINC000120436994 589413300 /nfs/dbraw/zinc/41/33/00/589413300.db2.gz GZRCIHWKRAGKQM-RKDXNWHRSA-N 0 0 238.243 0.305 10 0 BCAERN O=S(=O)(/C=C\c1ccccc1)NCCO ZINC000208814629 589746860 /nfs/dbraw/zinc/74/68/60/589746860.db2.gz PCDNSJOCVNUWLT-TWGQIWQCSA-N 0 0 227.285 0.569 10 0 BCAERN CCN1CCO[C@H](CNC(=S)NC2CC2)C1 ZINC000123889061 589848445 /nfs/dbraw/zinc/84/84/45/589848445.db2.gz VCHCJPQQDKZSSC-SNVBAGLBSA-N 0 0 243.376 0.334 10 0 BCAERN CCN1CCO[C@@H](CNC(=S)NC2CC2)C1 ZINC000123889247 589848685 /nfs/dbraw/zinc/84/86/85/589848685.db2.gz VCHCJPQQDKZSSC-JTQLQIEISA-N 0 0 243.376 0.334 10 0 BCAERN CCOC(=O)COC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000124037735 589907055 /nfs/dbraw/zinc/90/70/55/589907055.db2.gz JIWQROHYVKXXDX-SFYZADRCSA-N 0 0 216.233 0.660 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NC2=NCCS2)O1 ZINC000124430954 589990882 /nfs/dbraw/zinc/99/08/82/589990882.db2.gz APGLJKIDLGJXBV-NKWVEPMBSA-N 0 0 214.290 0.773 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)O[C@@H]2CCOC2)O1 ZINC000124525655 590046272 /nfs/dbraw/zinc/04/62/72/590046272.db2.gz MZXVSELJXISFPN-HLTSFMKQSA-N 0 0 200.234 0.886 10 0 BCAERN O=C(n1ccnc1)N1CC[C@@H](CCO)C1 ZINC000124568674 590059247 /nfs/dbraw/zinc/05/92/47/590059247.db2.gz ZTQQMOFJMZZMHS-VIFPVBQESA-N 0 0 209.249 0.556 10 0 BCAERN Cc1nccc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])n1 ZINC000124949504 590103096 /nfs/dbraw/zinc/10/30/96/590103096.db2.gz ANFGQAPQDSURBH-JGVFFNPUSA-N 0 0 207.233 0.173 10 0 BCAERN Cc1nc2c(n1C[C@@H]([NH3+])C(=O)[O-])CCCC2 ZINC000127268121 590604618 /nfs/dbraw/zinc/60/46/18/590604618.db2.gz LNTDRIAOWHMUOP-MRVPVSSYSA-N 0 0 223.276 0.482 10 0 BCAERN CC(C)OC(=O)N[C@H](C)C[S@](C)=O ZINC000127816158 590789998 /nfs/dbraw/zinc/78/99/98/590789998.db2.gz AVJZVQYXKGWYAL-FUXBKTLASA-N 0 0 207.295 0.888 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)NCC2CC2)n1 ZINC000128837322 591165383 /nfs/dbraw/zinc/16/53/83/591165383.db2.gz XHMCZCJCAZMRLH-MRVPVSSYSA-N 0 0 223.276 0.463 10 0 BCAERN [NH3+][C@@H](Cc1cncc(Cl)c1)C(=O)[O-] ZINC000214253819 591542476 /nfs/dbraw/zinc/54/24/76/591542476.db2.gz HDGGQBDUJVVCBA-ZETCQYMHSA-N 0 0 200.625 0.689 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)N(C)C2CC2)n1 ZINC000133739177 591852348 /nfs/dbraw/zinc/85/23/48/591852348.db2.gz HDHSTLMPGHVIGV-MRVPVSSYSA-N 0 0 223.276 0.557 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)N2CCCCC2)n1 ZINC000133772917 591856097 /nfs/dbraw/zinc/85/60/97/591856097.db2.gz JNIFIYOHHXJTSB-SNVBAGLBSA-N 0 0 237.303 0.949 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC(OC(C)=O)CC1 ZINC000134059913 591878847 /nfs/dbraw/zinc/87/88/47/591878847.db2.gz PZCBGKPKNRONQN-SECBINFHSA-N 0 0 243.303 0.823 10 0 BCAERN Cc1ccncc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000135538179 592017047 /nfs/dbraw/zinc/01/70/47/592017047.db2.gz SGHJRILWMDSZQH-ZJUUUORDSA-N 0 0 206.245 0.778 10 0 BCAERN Cn1cc(/C=C\C(=O)NCC2CC(O)C2)cn1 ZINC000217715541 592148528 /nfs/dbraw/zinc/14/85/28/592148528.db2.gz LYSFYMASQYIDGN-IHWYPQMZSA-N 0 0 235.287 0.320 10 0 BCAERN COC(CN1[C@@H](C)COC[C@@H]1C)OC ZINC000136771979 592150421 /nfs/dbraw/zinc/15/04/21/592150421.db2.gz KOVYVUIMCRXKTR-IUCAKERBSA-N 0 0 203.282 0.715 10 0 BCAERN CCc1nnc(COC(=O)[C@@H](C)COC)n1C ZINC000137621437 592205906 /nfs/dbraw/zinc/20/59/06/592205906.db2.gz VABRFXUQWWGMFN-QMMMGPOBSA-N 0 0 241.291 0.703 10 0 BCAERN CO[C@@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000219592887 592229594 /nfs/dbraw/zinc/22/95/94/592229594.db2.gz XTNGWGKNDKXNDW-SECBINFHSA-N 0 0 209.249 0.962 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC[C@H]1COC(C)(C)O1 ZINC000300239881 592505302 /nfs/dbraw/zinc/50/53/02/592505302.db2.gz MFPMHYCJWPFBIX-UTLUCORTSA-N 0 0 243.303 0.679 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@H](O)C(C)C ZINC000300372537 592509516 /nfs/dbraw/zinc/50/95/16/592509516.db2.gz FYCJFEJXDRFKHY-DCAQKATOSA-N 0 0 229.320 0.935 10 0 BCAERN CCCC[C@@H](NC(=O)[C@H]([NH3+])CC1CC1)C(=O)[O-] ZINC000302711561 592552882 /nfs/dbraw/zinc/55/28/82/592552882.db2.gz YAIDNKNOROOYRY-NXEZZACHSA-N 0 0 242.319 0.873 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)n1ccnc1 ZINC000129887480 592733498 /nfs/dbraw/zinc/73/34/98/592733498.db2.gz MUXPQPMSFDHDGX-BDAKNGLRSA-N 0 0 209.249 0.744 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)n1ccnc1 ZINC000129888164 592733456 /nfs/dbraw/zinc/73/34/56/592733456.db2.gz MUXPQPMSFDHDGX-DTWKUNHWSA-N 0 0 209.249 0.744 10 0 BCAERN Cc1nnc2c(N[C@H](C)[C@@H](C)O)nccn12 ZINC000336777206 635287028 /nfs/dbraw/zinc/28/70/28/635287028.db2.gz HRJZNFYXXLPDJH-RNFRBKRXSA-N 0 0 221.264 0.036 10 0 BCAERN C[C@@H](Nc1cncc(OCCO)n1)[C@H](C)O ZINC000336779691 635288961 /nfs/dbraw/zinc/28/89/61/635288961.db2.gz PFPDFVQHOHGNLG-SFYZADRCSA-N 0 0 227.264 0.029 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@@H]2COC(C)(C)O2)O1 ZINC000225824244 635418511 /nfs/dbraw/zinc/41/85/11/635418511.db2.gz NBGCNYZGZPMODH-OPRDCNLKSA-N 0 0 243.303 0.822 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCCNC(=O)C1 ZINC000234126372 635548544 /nfs/dbraw/zinc/54/85/44/635548544.db2.gz DIXDNHZDNUVBQB-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCc1c[nH]cn1 ZINC000234139121 635548957 /nfs/dbraw/zinc/54/89/57/635548957.db2.gz YWHUSMJHXUOVPL-NXEZZACHSA-N 0 0 223.276 0.841 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)Nc1nc(OC)n[nH]1 ZINC000234161497 635549678 /nfs/dbraw/zinc/54/96/78/635549678.db2.gz GGNOMQGKLFJZMO-RNFRBKRXSA-N 0 0 240.263 0.567 10 0 BCAERN CCc1ncnc(N2CCOC[C@@H]2CO)c1F ZINC000234178486 635550388 /nfs/dbraw/zinc/55/03/88/635550388.db2.gz BQWSORCISNKVKV-QMMMGPOBSA-N 0 0 241.266 0.376 10 0 BCAERN CCOC(=O)/C=C\CSC[C@H](O)CO ZINC000308317982 631217492 /nfs/dbraw/zinc/21/74/92/631217492.db2.gz KFITYXNTFHDXQL-TUUFMJSCSA-N 0 0 220.290 0.192 10 0 BCAERN CSCCC(=O)N(C)[C@H](C)C(N)=O ZINC000308306425 631279098 /nfs/dbraw/zinc/27/90/98/631279098.db2.gz OGQYUNUCCFYWRM-ZCFIWIBFSA-N 0 0 204.295 0.072 10 0 BCAERN O=C(OC/C=C\Cl)[C@@H]1CCC(=O)O1 ZINC000308387925 631307877 /nfs/dbraw/zinc/30/78/77/631307877.db2.gz VZOMMRVHTORZRF-WFEAHWDDSA-N 0 0 204.609 0.988 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)Nc1nnn(C)n1 ZINC000932259456 635626102 /nfs/dbraw/zinc/62/61/02/635626102.db2.gz ZXJPXQGVTIQIRZ-NKWVEPMBSA-N 0 0 224.268 0.520 10 0 BCAERN COCc1nnc(N[C@@H](C)[C@@H](C)O)s1 ZINC000308751032 631362736 /nfs/dbraw/zinc/36/27/36/631362736.db2.gz ULNHLFCBFRHAKC-NTSWFWBYSA-N 0 0 217.294 0.866 10 0 BCAERN CC[C@H](NC(=O)/C=C\SC)C(N)=O ZINC000308504521 631413060 /nfs/dbraw/zinc/41/30/60/631413060.db2.gz YNTYCMDQZYAGSM-XSIKTDMUSA-N 0 0 202.279 0.243 10 0 BCAERN NS(=O)(=O)c1c2nsnc2ccc1Cl ZINC000083833483 631430695 /nfs/dbraw/zinc/43/06/95/631430695.db2.gz CZQKWIHMHRELLT-UHFFFAOYSA-N 0 0 249.704 0.992 10 0 BCAERN CCCOC(=O)[C@@H](C)N[C@H](C)COC ZINC000308616371 631447468 /nfs/dbraw/zinc/44/74/68/631447468.db2.gz RTQPWEBHJLRFRF-RKDXNWHRSA-N 0 0 203.282 0.953 10 0 BCAERN CCCS(=O)(=O)N1CCC[NH2+]CC12CC2 ZINC000725241463 631529471 /nfs/dbraw/zinc/52/94/71/631529471.db2.gz FTUVGCRJFBFWGT-UHFFFAOYSA-N 0 0 232.349 0.554 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nncn2C)C[C@@H]1C ZINC000094997052 631584269 /nfs/dbraw/zinc/58/42/69/631584269.db2.gz VQMBRXMTXFEZNE-IUCAKERBSA-N 0 0 238.291 0.056 10 0 BCAERN CNc1ncc(C(=O)N[C@@H](C)[C@H](C)O)s1 ZINC000308912029 631721656 /nfs/dbraw/zinc/72/16/56/631721656.db2.gz DYTBDVMZQJNESV-WDSKDSINSA-N 0 0 229.305 0.684 10 0 BCAERN Cc1c(N)cnn1CCn1ccsc1=O ZINC000700272125 631728650 /nfs/dbraw/zinc/72/86/50/631728650.db2.gz GPIHYPRUNDHWIA-UHFFFAOYSA-N 0 0 224.289 0.697 10 0 BCAERN CC(C)(C)[C@@H](O)CN[C@]1(C)CCOC1=O ZINC000308976164 631771137 /nfs/dbraw/zinc/77/11/37/631771137.db2.gz GRJQPMHDSUHCFI-GZMMTYOYSA-N 0 0 215.293 0.689 10 0 BCAERN [NH3+][C@H](Cc1ccnc(Cl)c1)C(=O)[O-] ZINC000039120757 631765993 /nfs/dbraw/zinc/76/59/93/631765993.db2.gz LHQLWGWKBFFKJA-ZCFIWIBFSA-N 0 0 200.625 0.689 10 0 BCAERN CC(C)(C)[C@@H](O)CN[C@@]1(C)CCOC1=O ZINC000308976168 631772425 /nfs/dbraw/zinc/77/24/25/631772425.db2.gz GRJQPMHDSUHCFI-KWQFWETISA-N 0 0 215.293 0.689 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CNCC(F)(F)F ZINC000309038712 631808387 /nfs/dbraw/zinc/80/83/87/631808387.db2.gz JTXNJIRQGCQWAS-NTSWFWBYSA-N 0 0 228.214 0.024 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cncc2ncnn21 ZINC000309042501 631825766 /nfs/dbraw/zinc/82/57/66/631825766.db2.gz LZEUEHILDZKGJR-RNFRBKRXSA-N 0 0 207.237 0.306 10 0 BCAERN CC(=O)[C@@H]1CCCN(Cc2cnn(C)n2)C1 ZINC000309240677 631981710 /nfs/dbraw/zinc/98/17/10/631981710.db2.gz KRIDAXOMMFXUAF-SNVBAGLBSA-N 0 0 222.292 0.616 10 0 BCAERN C[C@]([NH3+])(Cn1ncc2ccccc21)C(=O)[O-] ZINC000050528062 631997540 /nfs/dbraw/zinc/99/75/40/631997540.db2.gz FLULIJKAPYINRI-NSHDSACASA-N 0 0 219.244 0.838 10 0 BCAERN COC1CC(Nc2ncnc3n[nH]cc32)C1 ZINC000309379802 632025564 /nfs/dbraw/zinc/02/55/64/632025564.db2.gz ADSSKGUQOBPKIH-UHFFFAOYSA-N 0 0 219.248 0.942 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nonc2C)C[C@H]1C ZINC000252625786 635710871 /nfs/dbraw/zinc/71/08/71/635710871.db2.gz OCMAAXZHTTXKIK-APPZFPTMSA-N 0 0 239.275 0.619 10 0 BCAERN CC[NH+]1CCC(O)(C(F)(F)C(=O)[O-])CC1 ZINC000052265676 632114092 /nfs/dbraw/zinc/11/40/92/632114092.db2.gz IZWPRDKNEGERBP-UHFFFAOYSA-N 0 0 223.219 0.553 10 0 BCAERN OC[C@H]1COCCN1CC(F)(F)C(F)F ZINC000308902628 632116228 /nfs/dbraw/zinc/11/62/28/632116228.db2.gz URZGCDBCQUWCRP-LURJTMIESA-N 0 0 231.189 0.580 10 0 BCAERN C[C@@H](NC(=O)[C@@H](N)CC(N)=O)C1CCCCC1 ZINC000052342236 632132674 /nfs/dbraw/zinc/13/26/74/632132674.db2.gz LPRWVKXNFHTWIL-SCZZXKLOSA-N 0 0 241.335 0.274 10 0 BCAERN CO[C@H]1CN[C@@H](c2nc(N(C)C)no2)C1 ZINC000161899874 632448486 /nfs/dbraw/zinc/44/84/86/632448486.db2.gz UPISFUPJENZTKT-RNFRBKRXSA-N 0 0 212.253 0.185 10 0 BCAERN COC(=O)c1cc(N)cn1C[C@@H](C)CO ZINC000161949392 632460035 /nfs/dbraw/zinc/46/00/35/632460035.db2.gz PUYIUQIKNSRXSO-SSDOTTSWSA-N 0 0 212.249 0.485 10 0 BCAERN CCC(CC)C(=O)N1CCOC[C@H]1CO ZINC000159157023 632510743 /nfs/dbraw/zinc/51/07/43/632510743.db2.gz LNISOTRPAQWGRB-SNVBAGLBSA-N 0 0 215.293 0.642 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(C)OCCO2)O1 ZINC000179204429 632601146 /nfs/dbraw/zinc/60/11/46/632601146.db2.gz XCYDNXNHILOQDK-DTWKUNHWSA-N 0 0 229.276 0.433 10 0 BCAERN COCCOC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000310155510 632705829 /nfs/dbraw/zinc/70/58/29/632705829.db2.gz KCSYPSBIKFTOFU-DTWKUNHWSA-N 0 0 245.275 0.510 10 0 BCAERN CCc1nc(C)cc(N2CCOC[C@H]2CO)n1 ZINC000310259731 632711901 /nfs/dbraw/zinc/71/19/01/632711901.db2.gz KJODWXRUJJQXNC-SNVBAGLBSA-N 0 0 237.303 0.545 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)C1CCC1 ZINC000177279103 632800135 /nfs/dbraw/zinc/80/01/35/632800135.db2.gz FSJZJWXEGGXYPF-CBAPKCEASA-N 0 0 211.261 0.854 10 0 BCAERN C[C@@H](OC(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000177279092 632800727 /nfs/dbraw/zinc/80/07/27/632800727.db2.gz FSJZJWXEGGXYPF-VXNVDRBHSA-N 0 0 211.261 0.854 10 0 BCAERN Cc1c(N)n[nH]c1-c1c[nH]c(C)cc1=O ZINC000235899261 632847608 /nfs/dbraw/zinc/84/76/08/632847608.db2.gz HDZHWOZQKDCQPV-UHFFFAOYSA-N 0 0 204.233 0.964 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000332772080 632976086 /nfs/dbraw/zinc/97/60/86/632976086.db2.gz GXTDFOVHJKHJAS-JXUBOQSCSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)nc(Cl)c1)[C@H](C)O ZINC000309402385 633017824 /nfs/dbraw/zinc/01/78/24/633017824.db2.gz VKXWBJLVVIPQKG-RITPCOANSA-N 0 0 243.694 0.816 10 0 BCAERN CCC[C@H](N)c1nc(N2CCOCC2)no1 ZINC000162223559 633024470 /nfs/dbraw/zinc/02/44/70/633024470.db2.gz MZHLUZJEWBLXAU-QMMMGPOBSA-N 0 0 226.280 0.706 10 0 BCAERN CC(C)[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000162225545 633024879 /nfs/dbraw/zinc/02/48/79/633024879.db2.gz YSKVGCACLLXZKI-MRVPVSSYSA-N 0 0 226.280 0.562 10 0 BCAERN CCONC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000166574057 633117894 /nfs/dbraw/zinc/11/78/94/633117894.db2.gz SGCPSYZZFXUXEG-JTQLQIEISA-N 0 0 245.323 0.300 10 0 BCAERN C[C@@H](C[C@H](O)c1cn[nH]c1)CS(C)(=O)=O ZINC000705782960 633127748 /nfs/dbraw/zinc/12/77/48/633127748.db2.gz LBBRWKDHJOXIIF-CBAPKCEASA-N 0 0 232.305 0.514 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCO[C@@H](CO)C1 ZINC000167909215 633135746 /nfs/dbraw/zinc/13/57/46/633135746.db2.gz SSGZFKQDXHTAEQ-SECBINFHSA-N 0 0 240.234 0.054 10 0 BCAERN O=C(c1ccnc(F)c1)N1CCOC[C@H]1CO ZINC000168063051 633137178 /nfs/dbraw/zinc/13/71/78/633137178.db2.gz WIRCQPVUUNSTNS-SECBINFHSA-N 0 0 240.234 0.054 10 0 BCAERN O=C(C[C@H]1CCCCO1)N1CCOC[C@H]1CO ZINC000168555557 633145064 /nfs/dbraw/zinc/14/50/64/633145064.db2.gz KCPUNGQRWGZQJX-GHMZBOCLSA-N 0 0 243.303 0.165 10 0 BCAERN CCC1(C)CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000062957866 633158172 /nfs/dbraw/zinc/15/81/72/633158172.db2.gz MWKITXGZYOVNDY-VIFPVBQESA-N 0 0 241.335 0.228 10 0 BCAERN CCCCOCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171483454 633196066 /nfs/dbraw/zinc/19/60/66/633196066.db2.gz XVFMXFOXKYAKIE-VIFPVBQESA-N 0 0 229.276 0.482 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](CO)C1)[C@H]1CCOC1 ZINC000304524434 635942883 /nfs/dbraw/zinc/94/28/83/635942883.db2.gz ARZIZPXRKRMXQC-GARJFASQSA-N 0 0 227.304 0.690 10 0 BCAERN CCC(CC)NC(=O)Cn1ccc(N)n1 ZINC000049285896 636051617 /nfs/dbraw/zinc/05/16/17/636051617.db2.gz KXQTYLMVJDRMQP-UHFFFAOYSA-N 0 0 210.281 0.770 10 0 BCAERN C[C@@H](C(=O)N1CCOC[C@@H]1CO)C(C)(F)F ZINC000328444928 633765846 /nfs/dbraw/zinc/76/58/46/633765846.db2.gz BPKOKKANJDEUQP-YUMQZZPRSA-N 0 0 237.246 0.497 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@H]1CO)C(C)(F)F ZINC000328444925 633765949 /nfs/dbraw/zinc/76/59/49/633765949.db2.gz BPKOKKANJDEUQP-HTQZYQBOSA-N 0 0 237.246 0.497 10 0 BCAERN Cc1nc(C(=O)N[C@H]2CCCn3ncnc32)no1 ZINC000329144983 633861322 /nfs/dbraw/zinc/86/13/22/633861322.db2.gz WPVGGFMWFOFQQK-ZETCQYMHSA-N 0 0 248.246 0.234 10 0 BCAERN C[C@H]1CN(CN2CC(=O)N(C)C2=O)CCS1 ZINC000182278390 633942968 /nfs/dbraw/zinc/94/29/68/633942968.db2.gz WSSWAIONHWNDKC-QMMMGPOBSA-N 0 0 243.332 0.275 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncnc2c1ncn2C ZINC000309901965 634039358 /nfs/dbraw/zinc/03/93/58/634039358.db2.gz IEGKVUCEWYXFGI-RNFRBKRXSA-N 0 0 221.264 0.545 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)OCCCNC(N)=O ZINC000192233883 634226827 /nfs/dbraw/zinc/22/68/27/634226827.db2.gz AKAUQRRSNXNGID-RKDXNWHRSA-N 0 0 244.291 0.403 10 0 BCAERN O=c1[nH]cnc2cc3c(cc21)OCCO3 ZINC000095931332 635156143 /nfs/dbraw/zinc/15/61/43/635156143.db2.gz MHABSYQYYBSPNV-UHFFFAOYSA-N 0 0 204.185 0.694 10 0 BCAERN CC(C)OC(=O)NCCCCS(N)(=O)=O ZINC000310134640 635188117 /nfs/dbraw/zinc/18/81/17/635188117.db2.gz BQAMFYMAGNQTAG-UHFFFAOYSA-N 0 0 238.309 0.190 10 0 BCAERN CN(C[C@H]1CCOC1)CC(F)(F)CN ZINC000398997738 635201237 /nfs/dbraw/zinc/20/12/37/635201237.db2.gz SSSQJRPECVSOBM-MRVPVSSYSA-N 0 0 208.252 0.549 10 0 BCAERN CCc1cc(C(=O)N(C)[C@@H](C)C(=O)OC)no1 ZINC000259857132 635259932 /nfs/dbraw/zinc/25/99/32/635259932.db2.gz GHAGOWXRJLAHKW-ZETCQYMHSA-N 0 0 240.259 0.871 10 0 BCAERN Cc1cn2nc(N[C@@H](C)[C@H](C)O)sc2n1 ZINC000336756643 635283240 /nfs/dbraw/zinc/28/32/40/635283240.db2.gz IWYYDYBSYRHZJU-BQBZGAKWSA-N 0 0 226.305 0.702 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CC(O)(CC)C1 ZINC000234078210 635547079 /nfs/dbraw/zinc/54/70/79/635547079.db2.gz CENGUEDCMPCONF-VHSXEESVSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCC[C@@H]1CO ZINC000234080897 635548012 /nfs/dbraw/zinc/54/80/12/635548012.db2.gz SGCBCRAYZKXESW-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN Nc1cc([C@H]2CCCCS2(=O)=O)[nH]n1 ZINC000167744952 636267857 /nfs/dbraw/zinc/26/78/57/636267857.db2.gz DCPJFESNBPZIGU-SSDOTTSWSA-N 0 0 215.278 0.632 10 0 BCAERN Cc1ccccc1CC(=O)N1CCOC[C@@H]1CO ZINC000168584463 636415360 /nfs/dbraw/zinc/41/53/60/636415360.db2.gz HNSOGIUDYBITHO-ZDUSSCGKSA-N 0 0 249.310 0.757 10 0 BCAERN [NH3+][C@H](Cc1cncc(Cl)c1)C(=O)[O-] ZINC000214253879 636712891 /nfs/dbraw/zinc/71/28/91/636712891.db2.gz HDGGQBDUJVVCBA-SSDOTTSWSA-N 0 0 200.625 0.689 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1 ZINC000344884214 636995560 /nfs/dbraw/zinc/99/55/60/636995560.db2.gz NLZACNIOJXBCAL-JGVFFNPUSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1cccc(F)c1 ZINC000344886946 636996327 /nfs/dbraw/zinc/99/63/27/636996327.db2.gz HIAQMWVEMZLTLG-HTQZYQBOSA-N 0 0 247.291 0.873 10 0 BCAERN CC(C)OCCC(=O)N[C@@H](C)[C@H](C)O ZINC000346365983 637088829 /nfs/dbraw/zinc/08/88/29/637088829.db2.gz DZUSSBZXSVKOLO-IUCAKERBSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)CN1CCCCCC1=O)[C@H](C)O ZINC000346359141 637089012 /nfs/dbraw/zinc/08/90/12/637089012.db2.gz ABLBWJMIYJDZSJ-ZJUUUORDSA-N 0 0 242.319 0.275 10 0 BCAERN C[C@@H](NC(=O)c1ccnc(N(C)C)c1)[C@H](C)O ZINC000346364293 637090431 /nfs/dbraw/zinc/09/04/31/637090431.db2.gz CIQPTWARQHNGBF-BDAKNGLRSA-N 0 0 237.303 0.647 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc2n[nH]nc2c1 ZINC000346370955 637092328 /nfs/dbraw/zinc/09/23/28/637092328.db2.gz GIMWBUCGVICPGH-NKWVEPMBSA-N 0 0 234.259 0.457 10 0 BCAERN COc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)cn1 ZINC000346372723 637092994 /nfs/dbraw/zinc/09/29/94/637092994.db2.gz IUWWLXHHZRXHBU-JGVFFNPUSA-N 0 0 224.260 0.589 10 0 BCAERN COc1ccc(C(=O)N[C@H](C)[C@@H](C)O)cn1 ZINC000346372722 637093446 /nfs/dbraw/zinc/09/34/46/637093446.db2.gz IUWWLXHHZRXHBU-HTQZYQBOSA-N 0 0 224.260 0.589 10 0 BCAERN Cc1[nH]nc(C(=O)N[C@@H](C)[C@H](C)O)c1C ZINC000346393565 637104347 /nfs/dbraw/zinc/10/43/47/637104347.db2.gz WJUZTAFXKBUOAI-YUMQZZPRSA-N 0 0 211.265 0.526 10 0 BCAERN CO[C@H](C(=O)N[C@@H](C)[C@H](C)O)C1CC1 ZINC000346403206 637107123 /nfs/dbraw/zinc/10/71/23/637107123.db2.gz KJTZKJZZSSFLJI-ZKWXMUAHSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)C ZINC000346422745 637119559 /nfs/dbraw/zinc/11/95/59/637119559.db2.gz BPGMBPDBPWDJIC-HRDYMLBCSA-N 0 0 244.335 0.423 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)C ZINC000346422747 637119793 /nfs/dbraw/zinc/11/97/93/637119793.db2.gz BPGMBPDBPWDJIC-XHNCKOQMSA-N 0 0 244.335 0.423 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H](C)NC(=O)C(C)(C)C ZINC000346422744 637120358 /nfs/dbraw/zinc/12/03/58/637120358.db2.gz BPGMBPDBPWDJIC-CIUDSAMLSA-N 0 0 244.335 0.423 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)Cc1cccc(O)c1 ZINC000346431547 637129334 /nfs/dbraw/zinc/12/93/34/637129334.db2.gz FBBXNHBKZKICFP-RKDXNWHRSA-N 0 0 223.272 0.820 10 0 BCAERN CCOCCCC(=O)N[C@@H](C)[C@@H](C)O ZINC000346444252 637139432 /nfs/dbraw/zinc/13/94/32/637139432.db2.gz GKGKWQQIHVHYCS-DTWKUNHWSA-N 0 0 203.282 0.689 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N[C@@H](C)[C@@H](C)O ZINC000346450720 637142709 /nfs/dbraw/zinc/14/27/09/637142709.db2.gz JKSOZZTUEDZZNC-IMTBSYHQSA-N 0 0 225.292 0.455 10 0 BCAERN COC1(CC(=O)N[C@H](C)[C@H](C)O)CCC1 ZINC000346511925 637160392 /nfs/dbraw/zinc/16/03/92/637160392.db2.gz PAFPUNDATAICIG-BDAKNGLRSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H](NC(=O)CCc1ccccn1)[C@H](C)O ZINC000346512007 637160701 /nfs/dbraw/zinc/16/07/01/637160701.db2.gz PEELAINLLUAXAY-ZJUUUORDSA-N 0 0 222.288 0.900 10 0 BCAERN CCc1cnn([C@H]2CCS(=O)(=O)C2)c1N ZINC000042413662 637231290 /nfs/dbraw/zinc/23/12/90/637231290.db2.gz FFMATHFPBKBPDF-QMMMGPOBSA-N 0 0 229.305 0.387 10 0 BCAERN COC(=O)CC(=O)NCC[C@@H]1CCCO1 ZINC000905854091 637963762 /nfs/dbraw/zinc/96/37/62/637963762.db2.gz CHGBPIHWENHJSH-QMMMGPOBSA-N 0 0 215.249 0.235 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@H]1n1cccn1)c1ccoc1 ZINC000909159452 639160104 /nfs/dbraw/zinc/16/01/04/639160104.db2.gz HJIWLKNOLAUYJM-MXWKQRLJSA-N 0 0 247.254 0.580 10 0 BCAERN O=C(C=C1CCC1)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909173266 639162507 /nfs/dbraw/zinc/16/25/07/639162507.db2.gz NMLRWKNFMKTCEB-NQBHXWOUSA-N 0 0 247.298 0.784 10 0 BCAERN CC1(C(=O)N[C@@H]2C[C@@H](O)[C@@H]2n2cccn2)CC1 ZINC000909172822 639168363 /nfs/dbraw/zinc/16/83/63/639168363.db2.gz KWRVWAVDHGHQFD-OPRDCNLKSA-N 0 0 235.287 0.474 10 0 BCAERN Fc1cc(N2CCn3ccnc3C2)ncn1 ZINC000150078961 639297819 /nfs/dbraw/zinc/29/78/19/639297819.db2.gz HVQCHYSVUHUIFW-UHFFFAOYSA-N 0 0 219.223 0.832 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000911190131 639590837 /nfs/dbraw/zinc/59/08/37/639590837.db2.gz DQKWDWGIYVZSOI-VUCKIDGMSA-N 0 0 213.277 0.295 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1C[C@H](O)CC[C@H]1C ZINC000911190132 639591476 /nfs/dbraw/zinc/59/14/76/639591476.db2.gz DQKWDWGIYVZSOI-XWUSIBNTSA-N 0 0 213.277 0.295 10 0 BCAERN O=C([C@@H]1CCC=CO1)N1CC[C@@H](n2ccnn2)C1 ZINC000911830384 639842377 /nfs/dbraw/zinc/84/23/77/639842377.db2.gz LIKBOLPFNYOSDP-MNOVXSKESA-N 0 0 248.286 0.744 10 0 BCAERN O=C([C@@H]1CCC=CO1)N1CC[C@H](n2ccnn2)C1 ZINC000911830385 639842870 /nfs/dbraw/zinc/84/28/70/639842870.db2.gz LIKBOLPFNYOSDP-QWRGUYRKSA-N 0 0 248.286 0.744 10 0 BCAERN Cc1nc(C)c(C(=O)NC2CC(CO)C2)[nH]1 ZINC000912730790 640184447 /nfs/dbraw/zinc/18/44/47/640184447.db2.gz ZXAOCXRZAIXUTN-UHFFFAOYSA-N 0 0 223.276 0.527 10 0 BCAERN CC(C)c1nc(Cn2cc(N)cn2)n(C)n1 ZINC000054697709 640303065 /nfs/dbraw/zinc/30/30/65/640303065.db2.gz YMVSHGGNOSNBQH-UHFFFAOYSA-N 0 0 220.280 0.766 10 0 BCAERN CC(C)Cc1nc(-c2c[nH]nc2N)n(C)n1 ZINC000054699045 640318674 /nfs/dbraw/zinc/31/86/74/640318674.db2.gz YTFNDELAPUDNGT-UHFFFAOYSA-N 0 0 220.280 0.986 10 0 BCAERN C[C@@H](OC(=O)[C@H]1CNC(=O)C1)C1CCOCC1 ZINC000151474062 640391539 /nfs/dbraw/zinc/39/15/39/640391539.db2.gz DFHVTGXTVHJCDQ-PSASIEDQSA-N 0 0 241.287 0.481 10 0 BCAERN OC[C@H]1COCCN1c1ncncc1Cl ZINC000163713327 640410988 /nfs/dbraw/zinc/41/09/88/640410988.db2.gz BEAQEZBZOGVXOQ-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN CC(C)(C)OCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000164561712 640491862 /nfs/dbraw/zinc/49/18/62/640491862.db2.gz DVYRLGIXYFOPPJ-QMMMGPOBSA-N 0 0 229.276 0.481 10 0 BCAERN CC(C)NC(=O)c1ccc(-n2cnnc2)nc1 ZINC000223054551 640528214 /nfs/dbraw/zinc/52/82/14/640528214.db2.gz OPTUERUMJVRXFG-UHFFFAOYSA-N 0 0 231.259 0.801 10 0 BCAERN CC(=O)NC[C@H](C)OC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000157015583 640553795 /nfs/dbraw/zinc/55/37/95/640553795.db2.gz OASPTNXPFBSHQN-WEDXCCLWSA-N 0 0 229.276 0.622 10 0 BCAERN O=c1cc(NC[C@H]2CCC[C@H]2O)nc[nH]1 ZINC000165293932 640555003 /nfs/dbraw/zinc/55/50/03/640555003.db2.gz YPHROESUAOXZFZ-HTQZYQBOSA-N 0 0 209.249 0.343 10 0 BCAERN CN[C@@](C)(CCn1ccnc1C)C(=O)OC ZINC000045433094 640556200 /nfs/dbraw/zinc/55/62/00/640556200.db2.gz CIICRONAPCJNQR-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN Cc1cc(C)n(C[C@@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000045433527 640557008 /nfs/dbraw/zinc/55/70/08/640557008.db2.gz VZWVRCGQANCTCT-SNVBAGLBSA-N 0 0 223.276 0.705 10 0 BCAERN COC(=O)[C@@H](Cn1cc(C)cn1)NC(C)C ZINC000045436298 640557364 /nfs/dbraw/zinc/55/73/64/640557364.db2.gz HNEJEPRNLJEQAG-SNVBAGLBSA-N 0 0 225.292 0.731 10 0 BCAERN CN[C@@](C)(CCn1cc(C)cn1)C(=O)OC ZINC000045436457 640560174 /nfs/dbraw/zinc/56/01/74/640560174.db2.gz MMLUIRYOJDAENR-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CSC(=O)N1 ZINC000157037948 640563774 /nfs/dbraw/zinc/56/37/74/640563774.db2.gz VNWNTCXBGRGDRB-RQJHMYQMSA-N 0 0 216.306 0.972 10 0 BCAERN CC[NH2+][C@@](C)(Cn1nc(C)nc1C)C(=O)[O-] ZINC000045459812 640565045 /nfs/dbraw/zinc/56/50/45/640565045.db2.gz RARRUFQILGUIHJ-JTQLQIEISA-N 0 0 226.280 0.348 10 0 BCAERN Cc1nn(C)c2cnn(CCC(=O)NC3CC3)c12 ZINC000223857390 640590892 /nfs/dbraw/zinc/59/08/92/640590892.db2.gz YZSDYARGQVEVRD-UHFFFAOYSA-N 0 0 247.302 0.747 10 0 BCAERN Cc1nc(N2CCC[C@@H]2CO)cc(=O)[nH]1 ZINC000166165182 640620126 /nfs/dbraw/zinc/62/01/26/640620126.db2.gz NWLGQNGOAGMZGJ-MRVPVSSYSA-N 0 0 209.249 0.452 10 0 BCAERN COC(=O)[C@@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224940326 640651330 /nfs/dbraw/zinc/65/13/30/640651330.db2.gz MUPZCONUQOETNK-PSASIEDQSA-N 0 0 213.277 0.849 10 0 BCAERN COC(=O)C(O)=C(C)C(=O)C(C)(C)C ZINC000168400513 640803470 /nfs/dbraw/zinc/80/34/70/640803470.db2.gz YFLWSEYFIXJQNZ-LURJTMIESA-N 0 0 200.234 0.980 10 0 BCAERN O=C(/C=C/c1ccco1)N1CCOC[C@H]1CO ZINC000168502849 640809699 /nfs/dbraw/zinc/80/96/99/640809699.db2.gz MFBUCIWFBQHYRM-HMDXOVGESA-N 0 0 237.255 0.513 10 0 BCAERN Cc1ccc(CC(=O)N2CCOC[C@H]2CO)cc1 ZINC000168600297 640816487 /nfs/dbraw/zinc/81/64/87/640816487.db2.gz UMOSWTIJLRBBKF-CYBMUJFWSA-N 0 0 249.310 0.757 10 0 BCAERN CO[C@@H](c1noc([C@@H]2COCCN2)n1)C1CC1 ZINC000227333046 640828019 /nfs/dbraw/zinc/82/80/19/640828019.db2.gz FGIJTUJAZZIRQT-DTWKUNHWSA-N 0 0 239.275 0.828 10 0 BCAERN COC(=O)Cc1ccccc1CS(N)(=O)=O ZINC000169132740 640843479 /nfs/dbraw/zinc/84/34/79/640843479.db2.gz CLFYZGPKMHMTJL-UHFFFAOYSA-N 0 0 243.284 0.191 10 0 BCAERN CCCCOC[C@@H](O)Cn1cc([C@@H](C)O)nn1 ZINC000227913731 640853461 /nfs/dbraw/zinc/85/34/61/640853461.db2.gz RHVGREUPDQOTBR-ZJUUUORDSA-N 0 0 243.307 0.509 10 0 BCAERN CCCOCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000228302534 640868741 /nfs/dbraw/zinc/86/87/41/640868741.db2.gz VVPUZCDKIMSXCZ-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN Cc1coc(C)c1C(=O)N1CCOC[C@@H]1CO ZINC000169796499 640877487 /nfs/dbraw/zinc/87/74/87/640877487.db2.gz DRXMGGGKYXLAOP-JTQLQIEISA-N 0 0 239.271 0.730 10 0 BCAERN CC1(C)CCCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000087657924 640959612 /nfs/dbraw/zinc/95/96/12/640959612.db2.gz HADGIDOEZFPHQQ-VIFPVBQESA-N 0 0 241.335 0.228 10 0 BCAERN O=Cc1ccc(N2CCC[C@@H]2CO)cn1 ZINC000675064420 640962313 /nfs/dbraw/zinc/96/23/13/640962313.db2.gz INPSFOIFHBOBTI-LLVKDONJSA-N 0 0 206.245 0.855 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@@H]1CCCCO1 ZINC000171177513 640963177 /nfs/dbraw/zinc/96/31/77/640963177.db2.gz OSSABMSHEZZGBS-IVZWLZJFSA-N 0 0 242.271 0.908 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCC(C)C ZINC000171228781 640964929 /nfs/dbraw/zinc/96/49/29/640964929.db2.gz NZULDEUWUZSULQ-YUMQZZPRSA-N 0 0 200.234 0.995 10 0 BCAERN CCOCCOC(=O)[C@H]1C[C@H]1C(=O)OC ZINC000171229080 640965032 /nfs/dbraw/zinc/96/50/32/640965032.db2.gz JOJYWBRCOSDPDZ-SFYZADRCSA-N 0 0 216.233 0.375 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCCCC(C)=O ZINC000171229576 640965283 /nfs/dbraw/zinc/96/52/83/640965283.db2.gz ZPDLEBWHTJXOLH-DTWKUNHWSA-N 0 0 228.244 0.708 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C[C@@H](C)OC)C1 ZINC000171470587 640977696 /nfs/dbraw/zinc/97/76/96/640977696.db2.gz FMTUQYGGFFPSNU-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN CCSCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171483407 640979555 /nfs/dbraw/zinc/97/95/55/640979555.db2.gz QANQKHXZZHIUFK-ZETCQYMHSA-N 0 0 217.290 0.419 10 0 BCAERN CC(C)OC(=O)NCCCCC(N)=O ZINC000230044854 641007727 /nfs/dbraw/zinc/00/77/27/641007727.db2.gz XDLGCYFTBJIRFD-UHFFFAOYSA-N 0 0 202.254 0.777 10 0 BCAERN C[NH2+][C@H](CCn1cnc(C)c1C)C(=O)[O-] ZINC000062538662 641057134 /nfs/dbraw/zinc/05/71/34/641057134.db2.gz AJXJUAPKLRWBSA-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN CCCN[C@@H](CCn1ccnc1)C(=O)OC ZINC000062534857 641057440 /nfs/dbraw/zinc/05/74/40/641057440.db2.gz WELWAULAXPEODH-JTQLQIEISA-N 0 0 225.292 0.814 10 0 BCAERN CCN[C@@H](CCn1cccn1)C(=O)OC ZINC000062535555 641057850 /nfs/dbraw/zinc/05/78/50/641057850.db2.gz LXRQMJMQQFFCTQ-VIFPVBQESA-N 0 0 211.265 0.424 10 0 BCAERN CC[NH2+][C@@H](CCn1ccnc1C)C(=O)[O-] ZINC000062535043 641057868 /nfs/dbraw/zinc/05/78/68/641057868.db2.gz BWHSHDWZVUJEFM-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CCCN[C@H](CCn1cncn1)C(=O)OC ZINC000062535700 641057914 /nfs/dbraw/zinc/05/79/14/641057914.db2.gz IFMFWVYTKMJVBQ-SECBINFHSA-N 0 0 226.280 0.209 10 0 BCAERN CCCN[C@H](CCn1ccnc1)C(=O)OC ZINC000062534859 641057934 /nfs/dbraw/zinc/05/79/34/641057934.db2.gz WELWAULAXPEODH-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN CCc1nccn1CC[C@@H](NC)C(=O)OC ZINC000062537359 641059129 /nfs/dbraw/zinc/05/91/29/641059129.db2.gz NTXKRTMRXRAQEG-SECBINFHSA-N 0 0 225.292 0.597 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H]1COC(=O)N1C ZINC000062618273 641065042 /nfs/dbraw/zinc/06/50/42/641065042.db2.gz CZGXEEGUKYLTLQ-RNFRBKRXSA-N 0 0 200.238 0.352 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCc1ccncc1 ZINC000062630624 641066783 /nfs/dbraw/zinc/06/67/83/641066783.db2.gz ULPAVPVDHXQKOD-VIFPVBQESA-N 0 0 235.243 0.148 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@H]2COC(=O)N2C)C1 ZINC000062634601 641066951 /nfs/dbraw/zinc/06/69/51/641066951.db2.gz JDUYRGUFQSXKOD-RKDXNWHRSA-N 0 0 226.276 0.696 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NCc1cccnc1 ZINC000062630507 641067352 /nfs/dbraw/zinc/06/73/52/641067352.db2.gz RODRZKKWLVCYHS-VIFPVBQESA-N 0 0 235.243 0.148 10 0 BCAERN COC(=O)[C@@H](NC1CC(OC)C1)C1CC1 ZINC000230696497 641083702 /nfs/dbraw/zinc/08/37/02/641083702.db2.gz MODOVRWWKCEAJB-RTBKNWGFSA-N 0 0 213.277 0.705 10 0 BCAERN C[C@@H]1CN(C(=O)c2c(N)cnn2C)C[C@@H](C)O1 ZINC000087871527 641107124 /nfs/dbraw/zinc/10/71/24/641107124.db2.gz WDQCAERUELFDTP-HTQZYQBOSA-N 0 0 238.291 0.252 10 0 BCAERN COC[C@@H](C)C(=O)NC(C)(C)CC(=O)OC ZINC000172788151 641108654 /nfs/dbraw/zinc/10/86/54/641108654.db2.gz QPJQJPZMONKLBM-MRVPVSSYSA-N 0 0 231.292 0.727 10 0 BCAERN CC(C)OCCC(=O)N[C@H](C)[C@H](C)O ZINC000346365970 641166664 /nfs/dbraw/zinc/16/66/64/641166664.db2.gz DZUSSBZXSVKOLO-BDAKNGLRSA-N 0 0 203.282 0.687 10 0 BCAERN CC(C)OCCC(=O)N[C@@H](C)[C@@H](C)O ZINC000346365972 641166908 /nfs/dbraw/zinc/16/69/08/641166908.db2.gz DZUSSBZXSVKOLO-DTWKUNHWSA-N 0 0 203.282 0.687 10 0 BCAERN COC[C@@H](N)c1nc(-c2ccncc2)no1 ZINC000088001069 641225669 /nfs/dbraw/zinc/22/56/69/641225669.db2.gz JDZWRHLQOYPGAK-MRVPVSSYSA-N 0 0 220.232 0.778 10 0 BCAERN COCCCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000174515361 641299187 /nfs/dbraw/zinc/29/91/87/641299187.db2.gz YXPFJMFVOSUILK-VIFPVBQESA-N 0 0 229.276 0.482 10 0 BCAERN CC(C)CCS(=O)(=O)c1c[nH]nc1N ZINC000232574605 641301592 /nfs/dbraw/zinc/30/15/92/641301592.db2.gz YIFZMFWZWZZESS-UHFFFAOYSA-N 0 0 217.294 0.812 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC(=O)OCC2CC2)O1 ZINC000151572331 641419167 /nfs/dbraw/zinc/41/91/67/641419167.db2.gz USEPGRROZBGGTG-WPRPVWTQSA-N 0 0 241.287 0.623 10 0 BCAERN CC[C@@H]1OCCC[C@H]1C(=O)Nc1cn[nH]n1 ZINC000935597155 641441102 /nfs/dbraw/zinc/44/11/02/641441102.db2.gz IFKKNZHWHZMOSX-SFYZADRCSA-N 0 0 224.264 0.948 10 0 BCAERN CCOC(=O)[C@H](Cn1cccn1)NC(C)C ZINC000045434972 641612573 /nfs/dbraw/zinc/61/25/73/641612573.db2.gz NOQHXKBDCXOFGX-JTQLQIEISA-N 0 0 225.292 0.813 10 0 BCAERN CCOC(=O)[C@@](C)(CCn1cccn1)NC ZINC000045435211 641612619 /nfs/dbraw/zinc/61/26/19/641612619.db2.gz NEIGMBNFOCWAOI-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CCOC(=O)[C@@H](Cn1cccn1)NC(C)C ZINC000045434969 641613173 /nfs/dbraw/zinc/61/31/73/641613173.db2.gz NOQHXKBDCXOFGX-SNVBAGLBSA-N 0 0 225.292 0.813 10 0 BCAERN C[C@](CCn1cncn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435858 641613343 /nfs/dbraw/zinc/61/33/43/641613343.db2.gz ZEBUFOHWOSQJBV-SNVBAGLBSA-N 0 0 224.264 0.264 10 0 BCAERN CSCC[C@H](C)NC(=O)[C@@H]1COCCN1 ZINC000158318216 641631411 /nfs/dbraw/zinc/63/14/11/641631411.db2.gz ANBWQAREOMOBFH-IUCAKERBSA-N 0 0 232.349 0.233 10 0 BCAERN CCOCCCC(=O)N1CCOC[C@H]1CO ZINC000159145316 641667301 /nfs/dbraw/zinc/66/73/01/641667301.db2.gz PWGPFQXUKKPCMX-SNVBAGLBSA-N 0 0 231.292 0.023 10 0 BCAERN O=C([C@H]1CCCCS1)N1CCOC[C@@H]1CO ZINC000159151234 641667796 /nfs/dbraw/zinc/66/77/96/641667796.db2.gz RUIIEJQUEVGFRJ-VHSXEESVSA-N 0 0 245.344 0.492 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@H]1CO)C1CC1 ZINC000159172292 641670822 /nfs/dbraw/zinc/67/08/22/641670822.db2.gz IUPGYTQQNVZZCN-WCBMZHEXSA-N 0 0 213.277 0.252 10 0 BCAERN COC[C@@H](N)c1nc(-c2ccc(F)cn2)no1 ZINC000159356990 641679114 /nfs/dbraw/zinc/67/91/14/641679114.db2.gz UXVCARRLUHEUJL-SSDOTTSWSA-N 0 0 238.222 0.917 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N1CCOC[C@H]1CO ZINC000232813805 641692303 /nfs/dbraw/zinc/69/23/03/641692303.db2.gz HNCSRXHOPLEVTL-RKDXNWHRSA-N 0 0 213.277 0.252 10 0 BCAERN [NH3+][C@@H](CCOCC(F)(F)F)C(=O)[O-] ZINC000049311207 641715317 /nfs/dbraw/zinc/71/53/17/641715317.db2.gz UXDYGIBAJYJFCB-BYPYZUCNSA-N 0 0 201.144 0.367 10 0 BCAERN O=C1[C@@H](N2CCOCC2)CCCN1CC1CC1 ZINC000075403517 641753836 /nfs/dbraw/zinc/75/38/36/641753836.db2.gz UNMFDWQHUHXJJF-LBPRGKRZSA-N 0 0 238.331 0.720 10 0 BCAERN Cc1n[nH]nc1C(=O)N1CCS[C@@H](C)C1 ZINC000188918303 641777044 /nfs/dbraw/zinc/77/70/44/641777044.db2.gz PUBYOHGEBACQQN-LURJTMIESA-N 0 0 226.305 0.691 10 0 BCAERN CC1(C)CC[C@H](COC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000190645080 641879088 /nfs/dbraw/zinc/87/90/88/641879088.db2.gz RVWZKUNPFWYFIS-DTWKUNHWSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cn1cc(Cl)cn1 ZINC000190698619 641881234 /nfs/dbraw/zinc/88/12/34/641881234.db2.gz LFJJCCXVHNIJGB-MRVPVSSYSA-N 0 0 242.710 0.704 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(C)OCCCO2)O1 ZINC000191148723 641905046 /nfs/dbraw/zinc/90/50/46/641905046.db2.gz VHUFMHXNHKVWOO-VHSXEESVSA-N 0 0 243.303 0.823 10 0 BCAERN C[C@@H](OCC1CC1)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000191877438 641949856 /nfs/dbraw/zinc/94/98/56/641949856.db2.gz GFGNPKMTGLEYJA-FOGDFJRCSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CCCO[C@@H]1C)C(N)=O ZINC000192105224 641961736 /nfs/dbraw/zinc/96/17/36/641961736.db2.gz DSGTVSWKHFSEFC-GJMOJQLCSA-N 0 0 215.249 0.219 10 0 BCAERN COCCOC(=O)[C@H]1CCCO[C@@H]1C ZINC000192105322 641962534 /nfs/dbraw/zinc/96/25/34/641962534.db2.gz XAOKCLCBWBDTEM-BDAKNGLRSA-N 0 0 202.250 0.991 10 0 BCAERN O=Cc1c(-n2cncn2)nc2ccccn12 ZINC000035433368 642330377 /nfs/dbraw/zinc/33/03/77/642330377.db2.gz AHDKDCDYMGGLMM-UHFFFAOYSA-N 0 0 213.200 0.728 10 0 BCAERN Nc1ccc(=O)n(CCOCC2CC2)c1 ZINC000037065799 642431605 /nfs/dbraw/zinc/43/16/05/642431605.db2.gz KIWNUIQJAUTTPL-UHFFFAOYSA-N 0 0 208.261 0.857 10 0 BCAERN C[C@@H](C(=O)NC(C)(C)C)n1cnc(N)n1 ZINC000037730133 642433288 /nfs/dbraw/zinc/43/32/88/642433288.db2.gz JCNCNHRQASMYHJ-LURJTMIESA-N 0 0 211.269 0.336 10 0 BCAERN CC(=O)NCCN(C)C(=O)N1CCCCC1 ZINC000308146388 642439156 /nfs/dbraw/zinc/43/91/56/642439156.db2.gz LWBFNXFTKDFODB-UHFFFAOYSA-N 0 0 227.308 0.660 10 0 BCAERN CCN1CCO[C@H](CNc2ccnc(C)n2)C1 ZINC000135242455 642476159 /nfs/dbraw/zinc/47/61/59/642476159.db2.gz JBHIIKZWFATCGF-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)C(F)(F)F ZINC000174911008 642586905 /nfs/dbraw/zinc/58/69/05/642586905.db2.gz MBFNGEQDSQFPNB-WHFBIAKZSA-N 0 0 225.166 0.617 10 0 BCAERN CC(=O)N(C)CC(=O)O[C@@H](C)[C@H]1CCOC1 ZINC000175232133 642662338 /nfs/dbraw/zinc/66/23/38/642662338.db2.gz YSUXIQOBZAVLCV-WPRPVWTQSA-N 0 0 229.276 0.433 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1ncc(C)o1 ZINC000175408522 642680953 /nfs/dbraw/zinc/68/09/53/642680953.db2.gz WRPPRQCBZFIPKF-HTQZYQBOSA-N 0 0 239.227 0.835 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCc1ncc[nH]1 ZINC000233939676 642709449 /nfs/dbraw/zinc/70/94/49/642709449.db2.gz MXMAWVGGVQCVAH-UWVGGRQHSA-N 0 0 237.303 0.884 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)CCO ZINC000233939963 642709935 /nfs/dbraw/zinc/70/99/35/642709935.db2.gz DQKQETXYPQWGCO-DCAQKATOSA-N 0 0 229.320 0.936 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC[C@@H]1CO ZINC000233933491 642711107 /nfs/dbraw/zinc/71/11/07/642711107.db2.gz SGCBCRAYZKXESW-VWYCJHECSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCc1ncc[nH]1 ZINC000233941606 642712329 /nfs/dbraw/zinc/71/23/29/642712329.db2.gz XACAOQVWLJXUGH-IUCAKERBSA-N 0 0 223.276 0.841 10 0 BCAERN COC[C@H](C)C(=O)Nc1ccc2nncn2c1 ZINC000181061566 642834020 /nfs/dbraw/zinc/83/40/20/642834020.db2.gz WRABLGLHTOWPEL-QMMMGPOBSA-N 0 0 234.259 0.950 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@@H]1COC(C)(C)O1 ZINC000181211928 642848385 /nfs/dbraw/zinc/84/83/85/642848385.db2.gz JCVKMRHQDMCORY-RKDXNWHRSA-N 0 0 232.276 0.964 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NCCCCCCO ZINC000182223978 642980230 /nfs/dbraw/zinc/98/02/30/642980230.db2.gz UVIQEZUHPSMRDN-UWVGGRQHSA-N 0 0 243.303 0.464 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070577159 643044470 /nfs/dbraw/zinc/04/44/70/643044470.db2.gz ZMQMXSUZAMGDJU-KXUCPTDWSA-N 0 0 242.319 0.873 10 0 BCAERN CCN[C@@](C)(Cn1nccc1C)C(=O)OC ZINC000070686779 643058390 /nfs/dbraw/zinc/05/83/90/643058390.db2.gz RSLFZRABXQPBRO-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN Cc1ccnn1CC[C@@H]([NH2+]C1CC1)C(=O)[O-] ZINC000070687124 643060528 /nfs/dbraw/zinc/06/05/28/643060528.db2.gz FNFCVWNSCLFRAU-SNVBAGLBSA-N 0 0 223.276 0.787 10 0 BCAERN CN[C@](C)(Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704254 643062530 /nfs/dbraw/zinc/06/25/30/643062530.db2.gz CTMQARSLDMIUJZ-SNVBAGLBSA-N 0 0 245.710 0.996 10 0 BCAERN CCOC(=O)[C@@H](Cn1cc(Cl)c(C)n1)NC ZINC000070704278 643062829 /nfs/dbraw/zinc/06/28/29/643062829.db2.gz MREBRONHTYIFTH-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN CO[C@H](C)C(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000175281636 643089463 /nfs/dbraw/zinc/08/94/63/643089463.db2.gz NBAPKKJMEVLPEO-DJLDLDEBSA-N 0 0 202.250 0.990 10 0 BCAERN Cc1c(F)cccc1NC(=O)[C@@H](N)CC(N)=O ZINC000043322067 643155336 /nfs/dbraw/zinc/15/53/36/643155336.db2.gz CQPFRPBYESMURY-QMMMGPOBSA-N 0 0 239.250 0.275 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1nccs1 ZINC000306537166 643177474 /nfs/dbraw/zinc/17/74/74/643177474.db2.gz NSLUFHRLCGUAIN-PHDIDXHHSA-N 0 0 200.263 0.642 10 0 BCAERN CC(Cl)(Cl)C(=O)N[C@@H]1C[C@H]1CO ZINC000306541887 643182756 /nfs/dbraw/zinc/18/27/56/643182756.db2.gz UIZTWXXMLUMNIY-CRCLSJGQSA-N 0 0 212.076 0.677 10 0 BCAERN NS(=O)(=O)c1ccccc1-n1cccn1 ZINC000034069786 643243831 /nfs/dbraw/zinc/24/38/31/643243831.db2.gz NKYLSWYWAZBKIO-UHFFFAOYSA-N 0 0 223.257 0.520 10 0 BCAERN C#CCC(C)(C)COC(=O)[C@H]1CNC(=O)C1 ZINC000185362387 643300564 /nfs/dbraw/zinc/30/05/64/643300564.db2.gz BEFVOUMWDAMXJZ-SECBINFHSA-N 0 0 223.272 0.715 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC1(CCCC1)CO2 ZINC000757142087 643302805 /nfs/dbraw/zinc/30/28/05/643302805.db2.gz LSOZSMBXZHOEHR-LLVKDONJSA-N 0 0 245.344 0.681 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1csc(Cl)n1 ZINC000757155290 643345942 /nfs/dbraw/zinc/34/59/42/643345942.db2.gz GAPDQFQQMLNSQS-ZCFIWIBFSA-N 0 0 231.708 0.856 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccc(Cl)nc1 ZINC000757155248 643346197 /nfs/dbraw/zinc/34/61/97/643346197.db2.gz FOQLZQHIXYQVLT-MRVPVSSYSA-N 0 0 225.679 0.795 10 0 BCAERN NC(=O)[C@H]1CCN1CCCCC(N)=S ZINC000757155350 643346855 /nfs/dbraw/zinc/34/68/55/643346855.db2.gz GMXMIIHOGPOLJI-SSDOTTSWSA-N 0 0 215.322 0.002 10 0 BCAERN Nc1cccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757182977 643358360 /nfs/dbraw/zinc/35/83/60/643358360.db2.gz CWHMQCSXPWBEFD-ZJUUUORDSA-N 0 0 206.245 0.656 10 0 BCAERN CCNC(=O)CN1CCC[C@@H](C(C)=O)C1 ZINC000082644506 643359910 /nfs/dbraw/zinc/35/99/10/643359910.db2.gz CDPCTJGVLUPGKP-SNVBAGLBSA-N 0 0 212.293 0.424 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC12CCC1(CC2)OCCO1 ZINC000757183597 643360035 /nfs/dbraw/zinc/36/00/35/643360035.db2.gz DEPKAONDNRMVOJ-VIFPVBQESA-N 0 0 241.287 0.594 10 0 BCAERN Cc1nn(C(C)(C)C)cc1CS(N)(=O)=O ZINC000757196734 643368733 /nfs/dbraw/zinc/36/87/33/643368733.db2.gz WWPYVWDEPJVQGM-UHFFFAOYSA-N 0 0 231.321 0.735 10 0 BCAERN O=C([O-])[C@@H]1CCC[NH2+][C@@H]1C1CCOCC1 ZINC000757211087 643371949 /nfs/dbraw/zinc/37/19/49/643371949.db2.gz JDEZPCFDAXCTCN-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN CN[C@@](C)(C[C@@H](C)n1cccn1)C(=O)OC ZINC000082800421 643382302 /nfs/dbraw/zinc/38/23/02/643382302.db2.gz HTSMZGFSCZHFHN-KOLCDFICSA-N 0 0 225.292 0.985 10 0 BCAERN C[C@H](O)CCNC(=O)c1ccc(F)cc1N ZINC000082998084 643397493 /nfs/dbraw/zinc/39/74/93/643397493.db2.gz VUXQVLWUQDDGDB-ZETCQYMHSA-N 0 0 226.251 0.909 10 0 BCAERN Cc1nn(C)cc1[C@H]1NCCc2nc[nH]c21 ZINC000400677142 643415872 /nfs/dbraw/zinc/41/58/72/643415872.db2.gz XFDGNCWSTQCUJA-SNVBAGLBSA-N 0 0 217.276 0.687 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)[C@@H]1CO[C@H](C)C1 ZINC000307182302 643416709 /nfs/dbraw/zinc/41/67/09/643416709.db2.gz UFEKFYHSXZXAOZ-BGZDPUMWSA-N 0 0 201.266 0.297 10 0 BCAERN Cc1nn(C)cc1[C@@H]1NCCc2nc[nH]c21 ZINC000400677140 643417337 /nfs/dbraw/zinc/41/73/37/643417337.db2.gz XFDGNCWSTQCUJA-JTQLQIEISA-N 0 0 217.276 0.687 10 0 BCAERN COC(=O)[C@](N)(Cn1cc(C)cn1)C1CC1 ZINC000068943195 643432815 /nfs/dbraw/zinc/43/28/15/643432815.db2.gz OITKXPFEDCKWCX-NSHDSACASA-N 0 0 223.276 0.472 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1CCCNC(=O)C1 ZINC000234079973 643452523 /nfs/dbraw/zinc/45/25/23/643452523.db2.gz DIXDNHZDNUVBQB-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncnc2c1cnn2C ZINC000336776609 643460148 /nfs/dbraw/zinc/46/01/48/643460148.db2.gz GDNFTWFXUYVSMB-RNFRBKRXSA-N 0 0 221.264 0.545 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncnc2nc[nH]c21 ZINC000336756153 643461588 /nfs/dbraw/zinc/46/15/88/643461588.db2.gz IMLPFUHPTZZCMI-NTSWFWBYSA-N 0 0 207.237 0.534 10 0 BCAERN CN[C@@](C)(Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704358 643466433 /nfs/dbraw/zinc/46/64/33/643466433.db2.gz PFCYAGUZKYYCJU-JTQLQIEISA-N 0 0 245.710 0.996 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCC1(O)CCC1 ZINC000234089066 643470595 /nfs/dbraw/zinc/47/05/95/643470595.db2.gz OQLHEMROMNEYIU-VHSXEESVSA-N 0 0 227.304 0.833 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC[C@@H](C)O ZINC000234091702 643470798 /nfs/dbraw/zinc/47/07/98/643470798.db2.gz IGVJJVUSSIYGQV-HRDYMLBCSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](O)CCNC(=O)N1CCCCC1 ZINC000078782124 643479921 /nfs/dbraw/zinc/47/99/21/643479921.db2.gz LJYKIQBSJHRZDO-SECBINFHSA-N 0 0 200.282 0.953 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCC(=O)OC ZINC000234135751 643507983 /nfs/dbraw/zinc/50/79/83/643507983.db2.gz FWJFZPKRYHVPME-RKDXNWHRSA-N 0 0 229.276 0.481 10 0 BCAERN Cc1noc(C)c1S(=O)(=O)N[C@@H](C)[C@@H](C)O ZINC000344918400 643549817 /nfs/dbraw/zinc/54/98/17/643549817.db2.gz RCWYKVXDORIICJ-CAHLUQPWSA-N 0 0 248.304 0.339 10 0 BCAERN CCCCN(C)S(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000344967939 643550622 /nfs/dbraw/zinc/55/06/22/643550622.db2.gz XZIQEGKRVIBSEU-IUCAKERBSA-N 0 0 238.353 0.322 10 0 BCAERN CCCCN(C)S(=O)(=O)N[C@H](C)[C@@H](C)O ZINC000344967940 643551234 /nfs/dbraw/zinc/55/12/34/643551234.db2.gz XZIQEGKRVIBSEU-RKDXNWHRSA-N 0 0 238.353 0.322 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cc(Cl)nc(N)n1 ZINC000307657735 643568923 /nfs/dbraw/zinc/56/89/23/643568923.db2.gz BOQCNXFOTQAITL-WHFBIAKZSA-N 0 0 216.672 0.893 10 0 BCAERN COc1ccc(O)c(C(=O)N[C@@H](C)[C@@H](C)O)c1 ZINC000346543054 643578147 /nfs/dbraw/zinc/57/81/47/643578147.db2.gz ZNTWESVKWNCTIC-JGVFFNPUSA-N 0 0 239.271 0.900 10 0 BCAERN CCn1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000234220192 643605794 /nfs/dbraw/zinc/60/57/94/643605794.db2.gz IONSGRFGSXXQPK-IUCAKERBSA-N 0 0 209.249 0.291 10 0 BCAERN NC(=O)c1nc2n(n1)[C@H]1CCCC[C@H]1CN2 ZINC000236180171 643609488 /nfs/dbraw/zinc/60/94/88/643609488.db2.gz VYBRTJRMJSFYLI-BQBZGAKWSA-N 0 0 221.264 0.534 10 0 BCAERN c1cc(-c2noc([C@H]3COCCN3)n2)co1 ZINC000083876465 643628178 /nfs/dbraw/zinc/62/81/78/643628178.db2.gz JHDSKZFHXLGVKJ-MRVPVSSYSA-N 0 0 221.216 0.991 10 0 BCAERN c1cc(-c2noc([C@@H]3COCCN3)n2)co1 ZINC000083876461 643629019 /nfs/dbraw/zinc/62/90/19/643629019.db2.gz JHDSKZFHXLGVKJ-QMMMGPOBSA-N 0 0 221.216 0.991 10 0 BCAERN Cc1nc(C)n([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627061 643636128 /nfs/dbraw/zinc/63/61/28/643636128.db2.gz MEOGTLUKROVUBX-WPRPVWTQSA-N 0 0 224.264 0.402 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2ncnn2C)C1 ZINC000083971371 643637165 /nfs/dbraw/zinc/63/71/65/643637165.db2.gz MXFDYUKWLIHRKX-JTQLQIEISA-N 0 0 222.292 0.616 10 0 BCAERN CCOC(=O)/C=C/CSC[C@@H](O)CO ZINC000087344686 643654026 /nfs/dbraw/zinc/65/40/26/643654026.db2.gz KFITYXNTFHDXQL-RTMURIBGSA-N 0 0 220.290 0.192 10 0 BCAERN Nc1nc2n(n1)[C@H](c1ccncc1)CCN2 ZINC000236400235 643664129 /nfs/dbraw/zinc/66/41/29/643664129.db2.gz ISYNDDGHQFKWHS-QMMMGPOBSA-N 0 0 216.248 0.660 10 0 BCAERN N[C@@H](C(=O)N[C@H]1CCCNC1=O)c1ccccc1 ZINC000050397692 643696227 /nfs/dbraw/zinc/69/62/27/643696227.db2.gz AUGAUUCNSYMJHX-WDEREUQCSA-N 0 0 247.298 0.081 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1nccn1C ZINC000091109031 643712272 /nfs/dbraw/zinc/71/22/72/643712272.db2.gz QWUOPLCBHSKKBU-HTQZYQBOSA-N 0 0 238.243 0.272 10 0 BCAERN CS[C@@H](CO)[C@H](C)NC(=O)n1ccnc1 ZINC000228450817 644126557 /nfs/dbraw/zinc/12/65/57/644126557.db2.gz GDXMUIXGCUPWLW-YUMQZZPRSA-N 0 0 229.305 0.553 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N1CCCS1(=O)=O ZINC000192195391 644136377 /nfs/dbraw/zinc/13/63/77/644136377.db2.gz XLLUPBLZNHHRHH-RKDXNWHRSA-N 0 0 247.316 0.364 10 0 BCAERN CNC(=O)[C@H](C#N)C(=O)[C@@H]1CCCO[C@H]1C ZINC000192199368 644136627 /nfs/dbraw/zinc/13/66/27/644136627.db2.gz FKUYCEBXFOHZLB-DJLDLDEBSA-N 0 0 224.260 0.256 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1CSC(=O)N1 ZINC000073923112 644146312 /nfs/dbraw/zinc/14/63/12/644146312.db2.gz CJTQNQAHBZMYAL-PRJMDXOYSA-N 0 0 244.316 0.447 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+][C@@H](C2CCOCC2)C1 ZINC000074141796 644264459 /nfs/dbraw/zinc/26/44/59/644264459.db2.gz FNAQUCAJCJCXNG-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN Cn1cc([C@@H]2CC[NH2+][C@@H](C(=O)[O-])C2)cn1 ZINC000074156139 644272726 /nfs/dbraw/zinc/27/27/26/644272726.db2.gz NFRUUCBQRIACFN-VXNVDRBHSA-N 0 0 209.249 0.340 10 0 BCAERN Cn1cc([C@@H]2CC[NH2+]C[C@@H]2C(=O)[O-])cn1 ZINC000074155935 644273762 /nfs/dbraw/zinc/27/37/62/644273762.db2.gz OXFYKMWTSSONGN-IUCAKERBSA-N 0 0 209.249 0.198 10 0 BCAERN O=C(OC1CCCCC1)[C@@H]1CNC(=O)C1 ZINC000194760453 644345154 /nfs/dbraw/zinc/34/51/54/644345154.db2.gz CBHMVEGDZQMOKO-QMMMGPOBSA-N 0 0 211.261 0.998 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N[C@@H]1COc2ccccc21 ZINC000194857991 644350858 /nfs/dbraw/zinc/35/08/58/644350858.db2.gz FBZNEJYLTFTEBE-LDYMZIIASA-N 0 0 248.282 0.761 10 0 BCAERN CN1C(=O)S/C(=C\N2CCN(C)CC2)C1=O ZINC000083312631 644403663 /nfs/dbraw/zinc/40/36/63/644403663.db2.gz MSHXZOLOMSFXPK-FPLPWBNLSA-N 0 0 241.316 0.400 10 0 BCAERN Cc1cnc(NS(=O)(=O)N(C)C)cn1 ZINC000244149817 644505756 /nfs/dbraw/zinc/50/57/56/644505756.db2.gz UUFLAIDGBOOEOT-UHFFFAOYSA-N 0 0 216.266 0.003 10 0 BCAERN O=C(NCc1nc[nH]n1)N1CCCCC1 ZINC000088442230 644520080 /nfs/dbraw/zinc/52/00/80/644520080.db2.gz HDOIPQDJMYHBRX-UHFFFAOYSA-N 0 0 209.253 0.500 10 0 BCAERN C[C@H](NC(=O)[C@H]1CSC(=O)N1)[C@H]1CCCO1 ZINC000246829231 644607673 /nfs/dbraw/zinc/60/76/73/644607673.db2.gz GQYYATFELWDGKW-XLPZGREQSA-N 0 0 244.316 0.495 10 0 BCAERN Cc1cc(OCC(=O)NCC2CC(O)C2)no1 ZINC000091415677 644624196 /nfs/dbraw/zinc/62/41/96/644624196.db2.gz NCMYJTJUDPMUFW-UHFFFAOYSA-N 0 0 240.259 0.249 10 0 BCAERN C[C@H](OC(=O)[C@H]1COCCO1)[C@@H]1CCOC1 ZINC000247334639 644633505 /nfs/dbraw/zinc/63/35/05/644633505.db2.gz ZBGCYZZDDHGTRV-IVZWLZJFSA-N 0 0 230.260 0.370 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H]1CCO[C@H]1C ZINC000248745137 644697620 /nfs/dbraw/zinc/69/76/20/644697620.db2.gz SBZKQLXCFOSVDQ-UYXSQOIJSA-N 0 0 228.244 0.516 10 0 BCAERN CC[C@H](N)c1nc([C@H]2CN3CCN2CC3)no1 ZINC000094506368 644719324 /nfs/dbraw/zinc/71/93/24/644719324.db2.gz LUKZWORCEYOYLH-DTWKUNHWSA-N 0 0 237.307 0.152 10 0 BCAERN CCOCCC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094818022 644728141 /nfs/dbraw/zinc/72/81/41/644728141.db2.gz WKNFIAKURSRGOK-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)C[C@@H]1C ZINC000094818373 644728953 /nfs/dbraw/zinc/72/89/53/644728953.db2.gz WBRSCWUDJWXDCJ-AXTSPUMRSA-N 0 0 225.288 0.910 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@@H]1C ZINC000094818159 644729620 /nfs/dbraw/zinc/72/96/20/644729620.db2.gz MTJIROGRZUGVRR-GUBZILKMSA-N 0 0 241.287 0.433 10 0 BCAERN CCNC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094807922 644729655 /nfs/dbraw/zinc/72/96/55/644729655.db2.gz MOWLIYHQRPPVCV-JGVFFNPUSA-N 0 0 214.265 0.457 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2nc(C)no2)C[C@@H]1C ZINC000094996730 644737993 /nfs/dbraw/zinc/73/79/93/644737993.db2.gz WGSMKBCRJJLGKF-IONNQARKSA-N 0 0 239.275 0.619 10 0 BCAERN CCOC(=O)[C@H](C)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000250663665 644775004 /nfs/dbraw/zinc/77/50/04/644775004.db2.gz GVDNWVHBWVZBOI-GUBZILKMSA-N 0 0 243.303 0.679 10 0 BCAERN Nc1cc([C@@H]2C[C@H]3C[C@H]3C2)nn1CCO ZINC000250755723 644778751 /nfs/dbraw/zinc/77/87/51/644778751.db2.gz GGTDGQSKDIJLNL-AYMMMOKOSA-N 0 0 207.277 0.971 10 0 BCAERN O=C(NN1CCOCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250828948 644782643 /nfs/dbraw/zinc/78/26/43/644782643.db2.gz IIFHZOSSEKHNCX-ILWJIGKKSA-N 0 0 210.277 0.396 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCCC[C@H]1C[NH3+] ZINC000251575539 644810142 /nfs/dbraw/zinc/81/01/42/644810142.db2.gz WKHFAWPGJJSATQ-UTLUCORTSA-N 0 0 242.319 0.683 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CCCC[C@H]1C[NH3+] ZINC000251575530 644810356 /nfs/dbraw/zinc/81/03/56/644810356.db2.gz WKHFAWPGJJSATQ-KXUCPTDWSA-N 0 0 242.319 0.683 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@@H](N)C(F)F)C[C@H](C)O1 ZINC000724755960 711610767 /nfs/dbraw/zinc/61/07/67/711610767.db2.gz WQGMFEMLYNJRBE-GJMOJQLCSA-N 0 0 236.262 0.605 10 0 BCAERN C[C@@H](NC(=O)C[C@H](N)C(F)F)C1CC1 ZINC000724722501 711610145 /nfs/dbraw/zinc/61/01/45/711610145.db2.gz WTEAKNAUEJSUBW-VDTYLAMSSA-N 0 0 206.236 0.884 10 0 BCAERN C[C@H]1CCC(=O)CN1Cc1cnn(C)n1 ZINC000725628985 711667519 /nfs/dbraw/zinc/66/75/19/711667519.db2.gz ULYQASHWGDVBHX-QMMMGPOBSA-N 0 0 208.265 0.369 10 0 BCAERN C[C@@H](C(=O)N(C)C)N1CC(=O)CC[C@H]1C ZINC000725649894 711668414 /nfs/dbraw/zinc/66/84/14/711668414.db2.gz DUTZTODLHADLRO-BDAKNGLRSA-N 0 0 212.293 0.517 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000332747530 711712246 /nfs/dbraw/zinc/71/22/46/711712246.db2.gz BXNSZACTWUKVAB-MAUMQABQSA-N 0 0 210.277 0.426 10 0 BCAERN CCOCCNC(=S)N[C@H]1C[C@H]1C ZINC000379355728 711799985 /nfs/dbraw/zinc/79/99/85/711799985.db2.gz AYXLFDOHWINMPT-SFYZADRCSA-N 0 0 202.323 0.895 10 0 BCAERN Cc1nnccc1C(=O)N[C@H](C)[C@H](C)O ZINC000701834743 711863146 /nfs/dbraw/zinc/86/31/46/711863146.db2.gz SGGCBIPPSDKPRW-SVRRBLITSA-N 0 0 209.249 0.284 10 0 BCAERN CC[N@H+](C[C@H](O)COC(C)C)[C@H](C)C(=O)[O-] ZINC000707911042 712173526 /nfs/dbraw/zinc/17/35/26/712173526.db2.gz BSBMIQOICRKLOQ-ZJUUUORDSA-N 0 0 233.308 0.567 10 0 BCAERN CN(CCn1cccn1)C(=O)n1ccnc1 ZINC000707453687 712170999 /nfs/dbraw/zinc/17/09/99/712170999.db2.gz VQGYXLVHOYASJY-UHFFFAOYSA-N 0 0 219.248 0.680 10 0 BCAERN CC(C)OC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000709410327 712221168 /nfs/dbraw/zinc/22/11/68/712221168.db2.gz ZEBDDKZIQXQXTO-SNVBAGLBSA-N 0 0 230.308 0.794 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccc(F)cc1 ZINC000711040344 712275487 /nfs/dbraw/zinc/27/54/87/712275487.db2.gz HQDWTMOHPHOKQR-ZETCQYMHSA-N 0 0 224.235 0.772 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccc(F)cc1N ZINC000711060693 712277277 /nfs/dbraw/zinc/27/72/77/712277277.db2.gz FJCWORSCJAUYMQ-LURJTMIESA-N 0 0 239.250 0.354 10 0 BCAERN COCC1CC(NC(=O)c2c[nH]nc2C)C1 ZINC000714013219 712477564 /nfs/dbraw/zinc/47/75/64/712477564.db2.gz XDVJFRGVFXUYPN-UHFFFAOYSA-N 0 0 223.276 0.873 10 0 BCAERN CCCn1cc(CN[C@@H]2CCCNC2=O)nn1 ZINC000714516741 712493471 /nfs/dbraw/zinc/49/34/71/712493471.db2.gz XFODDQBPEDSRFL-SNVBAGLBSA-N 0 0 237.307 0.056 10 0 BCAERN C[C@@H](N[C@H](C)c1cn(C)nn1)C(=O)NC1CC1 ZINC000715881007 712539425 /nfs/dbraw/zinc/53/94/25/712539425.db2.gz WPKONOKWGKUQMT-HTQZYQBOSA-N 0 0 237.307 0.133 10 0 BCAERN O=C(NCC[C@@H]1CCCS1)[C@@H]1COCCN1 ZINC000715896155 712540783 /nfs/dbraw/zinc/54/07/83/712540783.db2.gz SRQQUNNBQGYQRR-UWVGGRQHSA-N 0 0 244.360 0.377 10 0 BCAERN COC1(OC)CC[C@@H]1N[C@H](C)c1cn(C)nn1 ZINC000715891720 712540170 /nfs/dbraw/zinc/54/01/70/712540170.db2.gz LGWOTMXOVYUAJC-SCZZXKLOSA-N 0 0 240.307 0.617 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@](C)(CO)COC ZINC000716958490 712600335 /nfs/dbraw/zinc/60/03/35/712600335.db2.gz SBFLQZHGAUGQNS-JBLDHEPKSA-N 0 0 245.319 0.315 10 0 BCAERN Cc1ccc(F)c(NC(=O)[C@@H](N)CC(N)=O)c1 ZINC000037623432 712686945 /nfs/dbraw/zinc/68/69/45/712686945.db2.gz AWHSROFLVWFQDX-QMMMGPOBSA-N 0 0 239.250 0.275 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1C[C@H](C)CO1 ZINC000718434319 712761075 /nfs/dbraw/zinc/76/10/75/712761075.db2.gz QBWATRZLZFBHIZ-JBDRJPRFSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@@H](O)CCNC(=O)c1cnc(N)s1 ZINC000720259872 712830771 /nfs/dbraw/zinc/83/07/71/712830771.db2.gz CNDCDRQLCWKSKJ-RXMQYKEDSA-N 0 0 215.278 0.226 10 0 BCAERN COCCOC(=O)N[C@H]1CCCC[C@H]1CO ZINC000381357834 710628634 /nfs/dbraw/zinc/62/86/34/710628634.db2.gz DDZMVZIIOVTJGZ-UWVGGRQHSA-N 0 0 231.292 0.910 10 0 BCAERN COC(=O)c1ccc(N[C@@H]2CNOC2)nc1C ZINC000722501023 710713318 /nfs/dbraw/zinc/71/33/18/710713318.db2.gz BLCPCKVTWWGRAB-MRVPVSSYSA-N 0 0 237.259 0.492 10 0 BCAERN CCCc1nsc(N[C@@H]2CNOC2)n1 ZINC000722489110 710713374 /nfs/dbraw/zinc/71/33/74/710713374.db2.gz HMZWUQMMENCFOE-ZCFIWIBFSA-N 0 0 214.294 0.806 10 0 BCAERN CCc1ncnc(N[C@@H]2CNOC2)c1F ZINC000722499805 710713549 /nfs/dbraw/zinc/71/35/49/710713549.db2.gz PNAJMLJPUZDYLC-ZCFIWIBFSA-N 0 0 212.228 0.493 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1cc(N)nn1C ZINC000725161416 710754619 /nfs/dbraw/zinc/75/46/19/710754619.db2.gz ZQBUYKRWFKXFNH-MRVPVSSYSA-N 0 0 238.291 0.253 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)NCC2CCC2)C1 ZINC000722666093 711463678 /nfs/dbraw/zinc/46/36/78/711463678.db2.gz TXIWXONEOAPTEX-PSASIEDQSA-N 0 0 224.304 0.817 10 0 BCAERN CC(C)(C)OC(=O)CNC(C)(C)CO ZINC000037473276 711467117 /nfs/dbraw/zinc/46/71/17/711467117.db2.gz ZOHDEHQMSQAKTH-UHFFFAOYSA-N 0 0 203.282 0.689 10 0 BCAERN Cn1nccc1[C@@H]1CCNc2c(N)cnn21 ZINC000236084698 711488935 /nfs/dbraw/zinc/48/89/35/711488935.db2.gz LSPIEHMIZSSDJY-VIFPVBQESA-N 0 0 218.264 0.604 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H](C1CC1)CCN2 ZINC000236177170 711490801 /nfs/dbraw/zinc/49/08/01/711490801.db2.gz LMZXNBIUZOSACA-ZCFIWIBFSA-N 0 0 207.237 0.144 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)C1 ZINC000718468701 711497397 /nfs/dbraw/zinc/49/73/97/711497397.db2.gz WVRTXMVQWAKUMQ-ZRUFSTJUSA-N 0 0 227.304 0.498 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCOC ZINC000723676962 711533769 /nfs/dbraw/zinc/53/37/69/711533769.db2.gz YDJPBMXEKXPRTQ-RKDXNWHRSA-N 0 0 201.266 0.564 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C)C(N)=O ZINC000723893691 711544139 /nfs/dbraw/zinc/54/41/39/711544139.db2.gz MRBRYJLIGBQPMD-OEZYJKACSA-N 0 0 224.304 0.659 10 0 BCAERN C[C@@H](NC(=O)c1ncoc1CN)[C@H]1CCCO1 ZINC000721481103 711558350 /nfs/dbraw/zinc/55/83/50/711558350.db2.gz YMIVJKXOKOWQLA-HTQZYQBOSA-N 0 0 239.275 0.431 10 0 BCAERN C[C@H](NC(=O)c1ncoc1CN)[C@H]1CCCO1 ZINC000721481106 711558388 /nfs/dbraw/zinc/55/83/88/711558388.db2.gz YMIVJKXOKOWQLA-JGVFFNPUSA-N 0 0 239.275 0.431 10 0 BCAERN OC[C@H]1COCCN1c1cc(C(F)F)ncn1 ZINC000724653573 711605723 /nfs/dbraw/zinc/60/57/23/711605723.db2.gz IRTIJUCPZSUDAY-ZETCQYMHSA-N 0 0 245.229 0.612 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@H](N)C(F)F)C[C@@H](C)O1 ZINC000724773256 711611952 /nfs/dbraw/zinc/61/19/52/711611952.db2.gz WQGMFEMLYNJRBE-PRJMDXOYSA-N 0 0 236.262 0.605 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CC12CC(O)C2 ZINC000724917387 711628162 /nfs/dbraw/zinc/62/81/62/711628162.db2.gz GRAAUPBDYHZHSV-CGZNRLHXSA-N 0 0 225.288 0.441 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)n(C)n1)[C@H]1CCCO1 ZINC000725162034 711658506 /nfs/dbraw/zinc/65/85/06/711658506.db2.gz CIDGEQDKQXCMNF-VXNVDRBHSA-N 0 0 238.291 0.300 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)nn1C)C1CC1 ZINC000725183384 711658734 /nfs/dbraw/zinc/65/87/34/711658734.db2.gz PEXXISGMLLXGNK-ZCFIWIBFSA-N 0 0 208.265 0.531 10 0 BCAERN Cc1cncc(C(=O)N2CCOC[C@@H]2CO)c1 ZINC000168546717 711684576 /nfs/dbraw/zinc/68/45/76/711684576.db2.gz IIRCEAMRFIIVMU-NSHDSACASA-N 0 0 236.271 0.223 10 0 BCAERN CCc1cc(CC)nc(N[C@H]2CNOC2)n1 ZINC000722472405 711758505 /nfs/dbraw/zinc/75/85/05/711758505.db2.gz LFDREERVZGYYMN-JTQLQIEISA-N 0 0 222.292 0.917 10 0 BCAERN c1ccc2c(c1)ncnc2N[C@@H]1CNOC1 ZINC000722497988 711760016 /nfs/dbraw/zinc/76/00/16/711760016.db2.gz DPGKOZSOVSCYAQ-MRVPVSSYSA-N 0 0 216.244 0.945 10 0 BCAERN c1cnc2c(c1)nccc2N[C@@H]1CNOC1 ZINC000722502704 711760096 /nfs/dbraw/zinc/76/00/96/711760096.db2.gz ZMFUYKBGJKWTGZ-MRVPVSSYSA-N 0 0 216.244 0.367 10 0 BCAERN CNC(=S)NCCCc1nnc2ccccn21 ZINC000222456543 711764841 /nfs/dbraw/zinc/76/48/41/711764841.db2.gz ZAAMDSDFHZUOIW-UHFFFAOYSA-N 0 0 249.343 0.756 10 0 BCAERN CN[C@H](C(=O)N[C@@H](C)C(C)C)c1cnn(C)c1 ZINC000262066909 711772450 /nfs/dbraw/zinc/77/24/50/711772450.db2.gz JDAZOEIXPBSJEU-ONGXEEELSA-N 0 0 238.335 0.841 10 0 BCAERN C[C@@H](NC(=O)Cc1ccc(N)cn1)[C@H]1CCCO1 ZINC000229601998 711838406 /nfs/dbraw/zinc/83/84/06/711838406.db2.gz QPDDICJWVIXAFX-BXKDBHETSA-N 0 0 249.314 0.890 10 0 BCAERN COC(=O)N[C@@H](C(=O)OC)C(C)(C)C ZINC000238315324 711889321 /nfs/dbraw/zinc/88/93/21/711889321.db2.gz UEVABOCTUCGAPH-LURJTMIESA-N 0 0 203.238 0.930 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CO ZINC000700388894 711991590 /nfs/dbraw/zinc/99/15/90/711991590.db2.gz GPKZZGJOAZPLHS-QWRGUYRKSA-N 0 0 242.319 0.389 10 0 BCAERN C[C@H](O)CNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700552013 711997091 /nfs/dbraw/zinc/99/70/91/711997091.db2.gz WOQSUAJTHIZLSI-CABZTGNLSA-N 0 0 235.283 0.625 10 0 BCAERN C[C@H](CO)N(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700554342 711997145 /nfs/dbraw/zinc/99/71/45/711997145.db2.gz IQJWYXJELIASPL-MFKMUULPSA-N 0 0 249.310 0.967 10 0 BCAERN CCN(CCO)C(=O)[C@H]1Cc2ccccc2CO1 ZINC000700703956 712003605 /nfs/dbraw/zinc/00/36/05/712003605.db2.gz FITJBJVFOPLLRH-CYBMUJFWSA-N 0 0 249.310 0.969 10 0 BCAERN COC1(C(=O)N[C@@H](C)[C@H](C)O)CCCC1 ZINC000700868831 712009110 /nfs/dbraw/zinc/00/91/10/712009110.db2.gz UNOVPQSOQMCLRX-IUCAKERBSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCOC[C@H]1CCO ZINC000702214032 712042279 /nfs/dbraw/zinc/04/22/79/712042279.db2.gz ZJSBRTPNPQECCG-MXWKQRLJSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)/C=C\c1cnn(C)c1 ZINC000705081599 712122489 /nfs/dbraw/zinc/12/24/89/712122489.db2.gz SLQJWDPLUDFEQB-YZKQYGISSA-N 0 0 249.314 0.805 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1CC=CCN1 ZINC000705205487 712124159 /nfs/dbraw/zinc/12/41/59/712124159.db2.gz SDWBAQFCXVNAHZ-ZJUUUORDSA-N 0 0 210.277 0.705 10 0 BCAERN CCOC(=O)CN(C)CC1CC(OC)C1 ZINC000705905177 712139037 /nfs/dbraw/zinc/13/90/37/712139037.db2.gz LMAVSBXONSTLNB-UHFFFAOYSA-N 0 0 215.293 0.906 10 0 BCAERN CC(C)(C)SCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000706689221 712152477 /nfs/dbraw/zinc/15/24/77/712152477.db2.gz MKWVWSWGWWTBAH-IUCAKERBSA-N 0 0 247.360 0.784 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)c1ccc(F)nc1 ZINC000706718936 712152563 /nfs/dbraw/zinc/15/25/63/712152563.db2.gz SXIHGFZYBNFVPW-IUCAKERBSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1sccc1F ZINC000706688464 712152589 /nfs/dbraw/zinc/15/25/89/712152589.db2.gz BYZGJFLVLLEYBW-JGVFFNPUSA-N 0 0 245.275 0.767 10 0 BCAERN O=C(/C=C/c1ccco1)N[C@@H]1CCOC[C@@H]1O ZINC000706719078 712152804 /nfs/dbraw/zinc/15/28/04/712152804.db2.gz YJGJXULMKOUWDE-YHROSDCASA-N 0 0 237.255 0.559 10 0 BCAERN CSC1CC(NC(=O)c2cnn(C)c2N)C1 ZINC000707186207 712166161 /nfs/dbraw/zinc/16/61/61/712166161.db2.gz ODJLCBHHDXMOIF-UHFFFAOYSA-N 0 0 240.332 0.626 10 0 BCAERN CSC1CC(NC(=O)N[C@H]2CCOC2)C1 ZINC000707233873 712167087 /nfs/dbraw/zinc/16/70/87/712167087.db2.gz IFJKMGKTNRPBKJ-UEJVZZJDSA-N 0 0 230.333 0.969 10 0 BCAERN CC[N@H+](C[C@@H](O)COC(C)C)[C@@H](C)C(=O)[O-] ZINC000707911041 712173460 /nfs/dbraw/zinc/17/34/60/712173460.db2.gz BSBMIQOICRKLOQ-VHSXEESVSA-N 0 0 233.308 0.567 10 0 BCAERN CN1CCC[C@@H](NC(=O)n2ccnc2)C1=O ZINC000707739129 712176653 /nfs/dbraw/zinc/17/66/53/712176653.db2.gz KBXIDVVDVPGEMO-MRVPVSSYSA-N 0 0 222.248 0.062 10 0 BCAERN CN1CCC[C@H](NC(=O)n2ccnc2)C1=O ZINC000707739130 712176868 /nfs/dbraw/zinc/17/68/68/712176868.db2.gz KBXIDVVDVPGEMO-QMMMGPOBSA-N 0 0 222.248 0.062 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)Cc2ccn(C)n2)C1 ZINC000707804106 712178194 /nfs/dbraw/zinc/17/81/94/712178194.db2.gz BUQVJIXLHGJNGV-NSHDSACASA-N 0 0 249.314 0.790 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707809110 712179035 /nfs/dbraw/zinc/17/90/35/712179035.db2.gz WYRUOAINZHKEMZ-NXEZZACHSA-N 0 0 213.277 0.849 10 0 BCAERN CO[C@@H](C)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707809111 712179133 /nfs/dbraw/zinc/17/91/33/712179133.db2.gz WYRUOAINZHKEMZ-UWVGGRQHSA-N 0 0 213.277 0.849 10 0 BCAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707807787 712179347 /nfs/dbraw/zinc/17/93/47/712179347.db2.gz PJVBDWOPZAHMRW-GMTAPVOTSA-N 0 0 225.288 0.849 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707842380 712180058 /nfs/dbraw/zinc/18/00/58/712180058.db2.gz XWSQCANDJCPMDE-LDYMZIIASA-N 0 0 240.303 0.339 10 0 BCAERN CCCOC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000707856426 712180485 /nfs/dbraw/zinc/18/04/85/712180485.db2.gz RXGNBAPMRPCQFD-SNVBAGLBSA-N 0 0 230.308 0.795 10 0 BCAERN COCCOCC(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707848199 712180591 /nfs/dbraw/zinc/18/05/91/712180591.db2.gz RQTLSPVUVKDTSS-NSHDSACASA-N 0 0 243.303 0.477 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)n1ccnc1 ZINC000707852299 712180598 /nfs/dbraw/zinc/18/05/98/712180598.db2.gz BEUHWMVYRZQGSM-JTQLQIEISA-N 0 0 238.291 0.114 10 0 BCAERN C[C@@H]1CN(c2cc(F)ncn2)C[C@H]1CO ZINC000708138764 712183104 /nfs/dbraw/zinc/18/31/04/712183104.db2.gz NYDJMHZYHXRGGI-SFYZADRCSA-N 0 0 211.240 0.680 10 0 BCAERN C[C@@H](O)c1cccc(N2CCO[C@@H](CO)C2)n1 ZINC000709140971 712209896 /nfs/dbraw/zinc/20/98/96/712209896.db2.gz IQHOIOMMRJWLPE-NXEZZACHSA-N 0 0 238.287 0.332 10 0 BCAERN C[C@@H](O)c1cccc(N2CCO[C@H](CO)C2)n1 ZINC000709140974 712210184 /nfs/dbraw/zinc/21/01/84/712210184.db2.gz IQHOIOMMRJWLPE-ZJUUUORDSA-N 0 0 238.287 0.332 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)[C@@H](C)O1 ZINC000708603852 712214147 /nfs/dbraw/zinc/21/41/47/712214147.db2.gz ZKDGHCPOFUFFHK-PZWNZHSQSA-N 0 0 241.331 0.887 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)N1CCCC1 ZINC000709402343 712220796 /nfs/dbraw/zinc/22/07/96/712220796.db2.gz DRFIERAUAFYJSK-LLVKDONJSA-N 0 0 241.335 0.465 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)N1CCCC1 ZINC000709402348 712220824 /nfs/dbraw/zinc/22/08/24/712220824.db2.gz DRFIERAUAFYJSK-NSHDSACASA-N 0 0 241.335 0.465 10 0 BCAERN Cc1cnnc(N2C[C@@H](C)[C@H](CO)C2)c1 ZINC000709497092 712223444 /nfs/dbraw/zinc/22/34/44/712223444.db2.gz AOZZYDGHGJSMOV-ZJUUUORDSA-N 0 0 207.277 0.850 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccc(F)nc1 ZINC000711041915 712276198 /nfs/dbraw/zinc/27/61/98/712276198.db2.gz OULACUYTNTYMPZ-LURJTMIESA-N 0 0 225.223 0.167 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccc(Cl)nc1 ZINC000711043264 712276255 /nfs/dbraw/zinc/27/62/55/712276255.db2.gz VCKKMBQFKMFWLW-LURJTMIESA-N 0 0 241.678 0.681 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccnc(Cl)c1 ZINC000711042305 712276331 /nfs/dbraw/zinc/27/63/31/712276331.db2.gz PGZFUNNPIUBHGY-LURJTMIESA-N 0 0 241.678 0.681 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)Cc1ccccc1O ZINC000711052332 712276766 /nfs/dbraw/zinc/27/67/66/712276766.db2.gz PIZMGINVRVGZOB-MRVPVSSYSA-N 0 0 236.271 0.267 10 0 BCAERN C[C@@H](C(N)=O)N(C)CC(=O)c1cccn1C ZINC000711051521 712276768 /nfs/dbraw/zinc/27/67/68/712276768.db2.gz LNBOUCBHATYTEU-QMMMGPOBSA-N 0 0 223.276 0.013 10 0 BCAERN Cc1cccc(O)c1C(=O)N(C)[C@@H](C)C(N)=O ZINC000711063148 712277561 /nfs/dbraw/zinc/27/75/61/712277561.db2.gz SEDZQMDIIJPWAT-QMMMGPOBSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cccs1 ZINC000711101509 712279962 /nfs/dbraw/zinc/27/99/62/712279962.db2.gz HMSZTABWPHDXLC-LURJTMIESA-N 0 0 212.274 0.694 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1C[NH2+]CC1(C)C)C(=O)[O-] ZINC000711384804 712298063 /nfs/dbraw/zinc/29/80/63/712298063.db2.gz JEURUTZGMGCXJW-IUCAKERBSA-N 0 0 242.319 0.602 10 0 BCAERN Cn1ncc(CN[C@H]2CCCNC2=O)c1Cl ZINC000378742410 712359906 /nfs/dbraw/zinc/35/99/06/712359906.db2.gz JREJBSFLSLCACQ-QMMMGPOBSA-N 0 0 242.710 0.442 10 0 BCAERN CC(C)COC(=O)CN[C@@H]1CCO[C@@H]1C ZINC000378768446 712360300 /nfs/dbraw/zinc/36/03/00/712360300.db2.gz DRBOMXFWBYKVGD-NXEZZACHSA-N 0 0 215.293 0.953 10 0 BCAERN CC/C=C(\C)C(=O)N1CCOC[C@H]1CO ZINC000379733004 712392993 /nfs/dbraw/zinc/39/29/93/712392993.db2.gz PUDLRDVIPPEIFH-WXLQGSQKSA-N 0 0 213.277 0.562 10 0 BCAERN OC[C@H]1CN(C[C@H]2CCC3(CCC3)O2)CCO1 ZINC000712497416 712431512 /nfs/dbraw/zinc/43/15/12/712431512.db2.gz PDEBOEXYVJYYQG-VXGBXAGGSA-N 0 0 241.331 0.781 10 0 BCAERN CC(C)[C@@H]([NH3+])C(C)(C)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000713009899 712451144 /nfs/dbraw/zinc/45/11/44/712451144.db2.gz QGVKVUSSASRSMF-DTWKUNHWSA-N 0 0 244.335 0.927 10 0 BCAERN COCC1CC(Nc2nccn3cnnc23)C1 ZINC000713915897 712472931 /nfs/dbraw/zinc/47/29/31/712472931.db2.gz LIYVPKBHFHRZRT-UHFFFAOYSA-N 0 0 233.275 0.961 10 0 BCAERN COCC1CC(NC(=O)[C@H](C)OC)C1 ZINC000713970783 712475334 /nfs/dbraw/zinc/47/53/34/712475334.db2.gz JQZZDEYIXJLIMY-UEJVZZJDSA-N 0 0 201.266 0.563 10 0 BCAERN COC[C@@H](C)NC(=S)NC1CC(COC)C1 ZINC000713989748 712476586 /nfs/dbraw/zinc/47/65/86/712476586.db2.gz JGCYAXSFTHMOSO-XNWIYYODSA-N 0 0 246.376 0.910 10 0 BCAERN COCC1CC(NC(=O)c2ccc(=O)[nH]c2)C1 ZINC000714013227 712477484 /nfs/dbraw/zinc/47/74/84/712477484.db2.gz YCTOJMDRIMLIBV-UHFFFAOYSA-N 0 0 236.271 0.942 10 0 BCAERN CCCn1cc(CNCCn2cc(C)cn2)nn1 ZINC000714506160 712493079 /nfs/dbraw/zinc/49/30/79/712493079.db2.gz FJEQMNGGGYRAKY-UHFFFAOYSA-N 0 0 248.334 0.983 10 0 BCAERN CCCNC(=O)[C@@H](C)N[C@H](C)c1cn(C)nn1 ZINC000715901140 712541435 /nfs/dbraw/zinc/54/14/35/712541435.db2.gz JFTKIQLRGLWYLN-RKDXNWHRSA-N 0 0 239.323 0.380 10 0 BCAERN CCCNC(=S)NC1CC(C(N)=O)C1 ZINC000716775036 712573342 /nfs/dbraw/zinc/57/33/42/712573342.db2.gz PWUXMGFISPUFJF-UHFFFAOYSA-N 0 0 215.322 0.124 10 0 BCAERN CCC(C)(C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716660803 712569088 /nfs/dbraw/zinc/56/90/88/712569088.db2.gz LDAAGEOXAJZSOA-UHFFFAOYSA-N 0 0 227.308 0.738 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccc(N)cc2)C1 ZINC000716676300 712569471 /nfs/dbraw/zinc/56/94/71/712569471.db2.gz AXBIBXAOBBPEQG-UHFFFAOYSA-N 0 0 233.271 0.263 10 0 BCAERN NC(=O)C1CC(NC(=O)c2cccc(O)c2)C1 ZINC000716676931 712569602 /nfs/dbraw/zinc/56/96/02/712569602.db2.gz SUZDFSAYUGMWKR-UHFFFAOYSA-N 0 0 234.255 0.386 10 0 BCAERN NC(=O)C1CC(Nc2cc(F)ncn2)C1 ZINC000716754054 712572553 /nfs/dbraw/zinc/57/25/53/712572553.db2.gz DDLDWYQDFWIGCR-UHFFFAOYSA-N 0 0 210.212 0.292 10 0 BCAERN NC(=O)C1CC(NC(=O)NC2CCCC2)C1 ZINC000716779029 712573120 /nfs/dbraw/zinc/57/31/20/712573120.db2.gz OXCKSQJSZYAYEH-UHFFFAOYSA-N 0 0 225.292 0.492 10 0 BCAERN CCCCNC(=O)NC1CC(C(N)=O)C1 ZINC000716777627 712573267 /nfs/dbraw/zinc/57/32/67/712573267.db2.gz KCHCLGTZUJKWIB-UHFFFAOYSA-N 0 0 213.281 0.350 10 0 BCAERN CC(C)NC(=S)NC1CC(C(N)=O)C1 ZINC000716775157 712573372 /nfs/dbraw/zinc/57/33/72/712573372.db2.gz QXTPROTUGNNHAW-UHFFFAOYSA-N 0 0 215.322 0.123 10 0 BCAERN C[C@H](Nc1nc(N)nc(C(F)(F)F)n1)C1CC1 ZINC000379896666 712621727 /nfs/dbraw/zinc/62/17/27/712621727.db2.gz GJSWPDHNBGNQDI-BYPYZUCNSA-N 0 0 247.224 1.105 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2nccn(C)c2=O)C1 ZINC000111691124 712688080 /nfs/dbraw/zinc/68/80/80/712688080.db2.gz SZZLPPJWCBVYCP-SNVBAGLBSA-N 0 0 235.287 0.586 10 0 BCAERN COC(=O)c1cn2nc(C)nc2nc1C ZINC000950757468 712726390 /nfs/dbraw/zinc/72/63/90/712726390.db2.gz HTOBGHOLSURBPI-UHFFFAOYSA-N 0 0 206.205 0.528 10 0 BCAERN O=C(C1CCC=CCC1)N1CCOC[C@H]1CO ZINC000718058908 712739949 /nfs/dbraw/zinc/73/99/49/712739949.db2.gz QXQPKYOBZJCGNJ-GFCCVEGCSA-N 0 0 239.315 0.953 10 0 BCAERN Cc1coc(C(=O)N[C@H]2CCC(=O)N[C@@H]2C)c1 ZINC000718415969 712759986 /nfs/dbraw/zinc/75/99/86/712759986.db2.gz SZTOINLXIIGOOL-BDAKNGLRSA-N 0 0 236.271 0.985 10 0 BCAERN C[C@H]1CO[C@@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)C1 ZINC000718468690 712764253 /nfs/dbraw/zinc/76/42/53/712764253.db2.gz WVRTXMVQWAKUMQ-CHWFTXMASA-N 0 0 227.304 0.498 10 0 BCAERN CN(CC1CCCCC1)C(=O)[C@@H](N)CC(N)=O ZINC000037818894 712764936 /nfs/dbraw/zinc/76/49/36/712764936.db2.gz OKDVLKBUCRBWLX-JTQLQIEISA-N 0 0 241.335 0.228 10 0 BCAERN CC1(C(=O)N2CCO[C@@H](CO)C2)CC(F)(F)C1 ZINC000720488700 712847392 /nfs/dbraw/zinc/84/73/92/712847392.db2.gz QBNTVZFFOPWHTM-MRVPVSSYSA-N 0 0 249.257 0.642 10 0 BCAERN C[C@H](NC(=O)c1cccc(F)n1)c1cn(C)nn1 ZINC000720523421 712849227 /nfs/dbraw/zinc/84/92/27/712849227.db2.gz LLPFVEOGHCDFFF-ZETCQYMHSA-N 0 0 249.249 0.840 10 0 BCAERN C[C@@H](NC(=O)c1ccc(F)nc1)c1cn(C)nn1 ZINC000720525098 712849274 /nfs/dbraw/zinc/84/92/74/712849274.db2.gz RDVSZGRRXFCMIL-SSDOTTSWSA-N 0 0 249.249 0.840 10 0 BCAERN CCCNC(=S)N[C@H](C)c1cn(C)nn1 ZINC000720540201 712850139 /nfs/dbraw/zinc/85/01/39/712850139.db2.gz IOBMLCLNFPMKFI-SSDOTTSWSA-N 0 0 227.337 0.750 10 0 BCAERN CCCNC(=S)N[C@@H](C)c1cn(C)nn1 ZINC000720540202 712850175 /nfs/dbraw/zinc/85/01/75/712850175.db2.gz IOBMLCLNFPMKFI-ZETCQYMHSA-N 0 0 227.337 0.750 10 0 BCAERN COC(=O)[C@@H](N[C@@H](C)c1cn(C)nn1)C1CC1 ZINC000720567577 712851916 /nfs/dbraw/zinc/85/19/16/712851916.db2.gz BFRDAYZSEFBRTG-XVKPBYJWSA-N 0 0 238.291 0.417 10 0 BCAERN CCOC(=O)/C=C\CN[C@H](C)c1cn(C)nn1 ZINC000720567557 712852062 /nfs/dbraw/zinc/85/20/62/712852062.db2.gz ATNZFILLUCURMY-SSJHQANKSA-N 0 0 238.291 0.585 10 0 BCAERN CCOCC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720572335 712852595 /nfs/dbraw/zinc/85/25/95/712852595.db2.gz HIUIMGQZAMKPBB-ZETCQYMHSA-N 0 0 212.253 0.029 10 0 BCAERN CC(C)OC[C@H](O)CN[C@H](C)c1cn(C)nn1 ZINC000720601531 712857438 /nfs/dbraw/zinc/85/74/38/712857438.db2.gz HKOBAVVJTMNCDR-NXEZZACHSA-N 0 0 242.323 0.252 10 0 BCAERN CC(C)OC[C@@H](O)CN[C@@H](C)c1cn(C)nn1 ZINC000720601534 712857550 /nfs/dbraw/zinc/85/75/50/712857550.db2.gz HKOBAVVJTMNCDR-UWVGGRQHSA-N 0 0 242.323 0.252 10 0 BCAERN C[C@@H](Nc1ncnc2nc[nH]c21)c1cn(C)nn1 ZINC000720602703 712857585 /nfs/dbraw/zinc/85/75/85/712857585.db2.gz MDWGCSYMZZDLOG-ZCFIWIBFSA-N 0 0 244.262 0.655 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC[C@H]1C[C@H](O)C1 ZINC000720938888 712880717 /nfs/dbraw/zinc/88/07/17/712880717.db2.gz ZMCYBXJNRAJMHJ-XWLWVQCSSA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@H]1CC[C@@H](c2n[nH]nc2C(=O)[O-])[NH2+]1 ZINC000685953539 538898189 /nfs/dbraw/zinc/89/81/89/538898189.db2.gz LLICZQZSZPXPCB-WDSKDSINSA-N 0 0 210.237 0.706 10 0 BCAERN CCc1cc(-c2n[nH]nc2C(=O)OC)no1 ZINC000685953576 538898249 /nfs/dbraw/zinc/89/82/49/538898249.db2.gz MEAFKHIEQUDEFH-UHFFFAOYSA-N 0 0 222.204 0.809 10 0 BCAERN CCOCc1c(N)n(C)nc1C(=O)OCC ZINC000685953623 538898301 /nfs/dbraw/zinc/89/83/01/538898301.db2.gz XIVBHCSCWZKTMA-UHFFFAOYSA-N 0 0 227.264 0.716 10 0 BCAERN CC[C@@H](C)[C@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685954035 538898545 /nfs/dbraw/zinc/89/85/45/538898545.db2.gz PXQDXUIJYNRXJV-RITPCOANSA-N 0 0 212.253 0.637 10 0 BCAERN CN1CCC(=O)C12CN(C(=O)OC(C)(C)C)C2 ZINC000685954038 538898674 /nfs/dbraw/zinc/89/86/74/538898674.db2.gz KQUQUELQUMDOPN-UHFFFAOYSA-N 0 0 240.303 0.881 10 0 BCAERN O=C([O-])c1n[nH]nc1[C@@H]1CCCCC[NH2+]1 ZINC000685953873 538899010 /nfs/dbraw/zinc/89/90/10/538899010.db2.gz OFUFRYNSLJFFNQ-LURJTMIESA-N 0 0 210.237 0.708 10 0 BCAERN C[NH+](C)CCCNCC(F)(F)C(=O)[O-] ZINC000685956781 538899398 /nfs/dbraw/zinc/89/93/98/538899398.db2.gz FVYNABOYYBGSKQ-UHFFFAOYSA-N 0 0 210.224 0.248 10 0 BCAERN COCCC(C)(C)c1n[nH]nc1C(=O)OC ZINC000685955034 538899999 /nfs/dbraw/zinc/89/99/99/538899999.db2.gz ZGKOEEDUUZIDSW-UHFFFAOYSA-N 0 0 227.264 0.905 10 0 BCAERN CC[C@@H]1CC[C@@H](c2[n-]nnc2C(=O)OC)[NH2+]1 ZINC000685955016 538900026 /nfs/dbraw/zinc/90/00/26/538900026.db2.gz YHZAHPHJUPVKRK-RQJHMYQMSA-N 0 0 224.264 0.794 10 0 BCAERN CNCC(F)(F)CN1CC2(COC2)C1 ZINC000685955181 538900527 /nfs/dbraw/zinc/90/05/27/538900527.db2.gz AGNJEAIMEJYEGA-UHFFFAOYSA-N 0 0 206.236 0.173 10 0 BCAERN CCOC(=O)C(F)(F)C[S@@](C)=O ZINC000685956319 538902044 /nfs/dbraw/zinc/90/20/44/538902044.db2.gz CDDZXTQHDYWNAT-GFCCVEGCSA-N 0 0 200.206 0.563 10 0 BCAERN [NH3+][C@@H]1CCCN(CC(F)(F)C(=O)[O-])C1 ZINC000685956316 538902400 /nfs/dbraw/zinc/90/24/00/538902400.db2.gz CAHLUZDZHUOJFO-ZCFIWIBFSA-N 0 0 208.208 0.129 10 0 BCAERN CCOC(=O)C(F)(F)CNCCCO ZINC000685957554 538904740 /nfs/dbraw/zinc/90/47/40/538904740.db2.gz VANNPFBNSYBNIJ-UHFFFAOYSA-N 0 0 211.208 0.157 10 0 BCAERN CN(CC(C)(C)O)CC(F)(F)C(=O)[O-] ZINC000685957688 538904788 /nfs/dbraw/zinc/90/47/88/538904788.db2.gz YADLBYLSCDKSCB-UHFFFAOYSA-N 0 0 211.208 0.409 10 0 BCAERN CCO[C@H]1CCN(CC(F)(F)CN)C1 ZINC000685957677 538905034 /nfs/dbraw/zinc/90/50/34/538905034.db2.gz XSWBQQVETUXWCV-QMMMGPOBSA-N 0 0 208.252 0.691 10 0 BCAERN O=C1CC2(CS(=O)(=O)C2)C2(CCCCC2)N1 ZINC000685958327 538905215 /nfs/dbraw/zinc/90/52/15/538905215.db2.gz IPJNDHLPONSKIV-UHFFFAOYSA-N 0 0 243.328 0.624 10 0 BCAERN CNCC(F)(F)CN(C)[C@@H](C)COC ZINC000685958233 538905618 /nfs/dbraw/zinc/90/56/18/538905618.db2.gz UXQJWYGARSOQGH-QMMMGPOBSA-N 0 0 210.268 0.808 10 0 BCAERN COC[C@@]1(C)[C@@H](C)C(=O)NC12CCOCC2 ZINC000685959046 538906241 /nfs/dbraw/zinc/90/62/41/538906241.db2.gz ISUBDDAIGUOUIG-ONGXEEELSA-N 0 0 227.304 0.954 10 0 BCAERN C[C@H]1C(=O)NC2(CCOCC2)C12COC2 ZINC000685959323 538906621 /nfs/dbraw/zinc/90/66/21/538906621.db2.gz MNEGFBROKDYNCN-QMMMGPOBSA-N 0 0 211.261 0.318 10 0 BCAERN C[C@H]1C(=O)NC2(CCOCC2)[C@]12CCOC2 ZINC000685959471 538906812 /nfs/dbraw/zinc/90/68/12/538906812.db2.gz OFFBIVCOQSYYPP-ONGXEEELSA-N 0 0 225.288 0.708 10 0 BCAERN CCC(CC)(CC(=O)NCC[NH+](C)C)C(=O)[O-] ZINC000035721159 168313346 /nfs/dbraw/zinc/31/33/46/168313346.db2.gz HEDZRYBJAZHPRQ-UHFFFAOYSA-N 0 0 244.335 0.945 10 0 BCAERN COC(=O)[C@@H](C)NCCC[C@@H](C)OC ZINC000685961772 538908680 /nfs/dbraw/zinc/90/86/80/538908680.db2.gz WFYRRBZLHNSXBQ-RKDXNWHRSA-N 0 0 203.282 0.953 10 0 BCAERN [NH3+][C@H]1C[C@H]2C[C@@H](C1)N(C(=O)CCC(=O)[O-])C2 ZINC000685952328 538896536 /nfs/dbraw/zinc/89/65/36/538896536.db2.gz GEBMEWYDEZZFPT-CIUDSAMLSA-N 0 0 226.276 0.189 10 0 BCAERN C[C@H]1C[NH2+]CC[C@@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953068 538896610 /nfs/dbraw/zinc/89/66/10/538896610.db2.gz FKHOMMIFACMDLX-WDSKDSINSA-N 0 0 210.237 0.216 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]1CCCC[NH2+]1 ZINC000685952776 538896840 /nfs/dbraw/zinc/89/68/40/538896840.db2.gz CBWVIHZDQQIDEL-ZCFIWIBFSA-N 0 0 210.237 0.406 10 0 BCAERN CC[C@H]1[NH2+]CC[C@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953260 538897140 /nfs/dbraw/zinc/89/71/40/538897140.db2.gz IMZMHIFVPVOYSQ-PHDIDXHHSA-N 0 0 210.237 0.358 10 0 BCAERN COc1cccc(Cn2cnc(N)c2)n1 ZINC000685964315 538910997 /nfs/dbraw/zinc/91/09/97/538910997.db2.gz YZYYIRXPABDESH-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CC(C)S(=O)(=O)CCn1cnc(N)c1 ZINC000685964282 538911124 /nfs/dbraw/zinc/91/11/24/538911124.db2.gz HOPUOSYYQJRCCT-UHFFFAOYSA-N 0 0 217.294 0.289 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H](C)[C@H](CO)SC ZINC000247339882 343977241 /nfs/dbraw/zinc/97/72/41/343977241.db2.gz HMTUBFYIJYZPGM-CIUDSAMLSA-N 0 0 235.349 0.498 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cccnc2N)C1 ZINC000616611761 349462294 /nfs/dbraw/zinc/46/22/94/349462294.db2.gz RYQBKBWZPBIKSY-QMMMGPOBSA-N 0 0 241.316 0.413 10 0 BCAERN Nc1ncn(C[C@H]2CSCCS2)n1 ZINC000307377151 398143904 /nfs/dbraw/zinc/14/39/04/398143904.db2.gz BWZTVSHUERMOSG-LURJTMIESA-N 0 0 216.335 0.709 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccno2)C1 ZINC000616611861 349473716 /nfs/dbraw/zinc/47/37/16/349473716.db2.gz VGUOEIPHVNFUNW-ZETCQYMHSA-N 0 0 216.262 0.424 10 0 BCAERN CN(Cc1cn[nH]c1)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000649335197 398152166 /nfs/dbraw/zinc/15/21/66/398152166.db2.gz KURPSGXBDSEDBM-QMMMGPOBSA-N 0 0 244.245 0.365 10 0 BCAERN Cc1cc(CNC(=O)c2c[nH]nc2N)no1 ZINC000044728693 178016054 /nfs/dbraw/zinc/01/60/54/178016054.db2.gz PDGYSNNERRKOMK-UHFFFAOYSA-N 0 0 221.220 0.218 10 0 BCAERN CC[C@H]1CN(Cc2nnnn2C(C)C)C[C@H]1O ZINC000341031585 398183425 /nfs/dbraw/zinc/18/34/25/398183425.db2.gz WHRWKFBAZOYCOC-VHSXEESVSA-N 0 0 239.323 0.457 10 0 BCAERN Cc1cc(CN[C@H]2CCS(=O)(=O)C2)on1 ZINC000044298676 178040786 /nfs/dbraw/zinc/04/07/86/178040786.db2.gz XOMGQTFXLNIBMD-QMMMGPOBSA-N 0 0 230.289 0.260 10 0 BCAERN Cc1cc(CNc2ncc(N)cn2)no1 ZINC000044690986 178044493 /nfs/dbraw/zinc/04/44/93/178044493.db2.gz MNZXPWRLBOXHOB-UHFFFAOYSA-N 0 0 205.221 0.967 10 0 BCAERN O=S1(=O)CCCN(C2CCC2)CC1 ZINC000307579540 398176742 /nfs/dbraw/zinc/17/67/42/398176742.db2.gz PSAZRPIIIVJVEA-UHFFFAOYSA-N 0 0 203.307 0.659 10 0 BCAERN Cc1cc(C[C@H]2CC[C@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083053825 178058193 /nfs/dbraw/zinc/05/81/93/178058193.db2.gz LIYUXNZNMBCSGK-PSASIEDQSA-N 0 0 223.276 0.476 10 0 BCAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(C)c1N ZINC000215430719 178058351 /nfs/dbraw/zinc/05/83/51/178058351.db2.gz MMXFOJSYRDUIKR-VIFPVBQESA-N 0 0 208.261 0.840 10 0 BCAERN Cc1cc(F)ccc1NC(=O)[C@@H](N)CC(N)=O ZINC000037623214 178088909 /nfs/dbraw/zinc/08/89/09/178088909.db2.gz FWLDLUPDZZJFME-QMMMGPOBSA-N 0 0 239.250 0.275 10 0 BCAERN Cc1cc(F)ccc1NC(=O)Cn1cnc(N)n1 ZINC000038038453 178088929 /nfs/dbraw/zinc/08/89/29/178088929.db2.gz DPKUEGHSGCRIRC-UHFFFAOYSA-N 0 0 249.249 0.947 10 0 BCAERN Cc1cc(F)ccc1[C@@H]([NH3+])c1nnn[n-]1 ZINC000050580855 178092308 /nfs/dbraw/zinc/09/23/08/178092308.db2.gz MYWREWISJVUFJQ-MRVPVSSYSA-N 0 0 207.212 0.695 10 0 BCAERN Cc1cc(N)ccc1C(=O)N[C@H](C)CO ZINC000044748348 178105927 /nfs/dbraw/zinc/10/59/27/178105927.db2.gz XCJGZZIDAFKGJS-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cc(N)ccc1SCC(=O)NC(N)=O ZINC000037193908 178106663 /nfs/dbraw/zinc/10/66/63/178106663.db2.gz BENLNVXJBVYPKK-UHFFFAOYSA-N 0 0 239.300 0.864 10 0 BCAERN Cc1cc(N)ccc1NS(=O)(=O)N(C)C ZINC000020257555 178107287 /nfs/dbraw/zinc/10/72/87/178107287.db2.gz SYRKGSOZLBRIJF-UHFFFAOYSA-N 0 0 229.305 0.796 10 0 BCAERN Cc1cc(N)nn1[C@]1(C)CCS(=O)(=O)C1 ZINC000054404717 178111271 /nfs/dbraw/zinc/11/12/71/178111271.db2.gz JJPOWJMAGXRJRO-SECBINFHSA-N 0 0 229.305 0.307 10 0 BCAERN C[C@@H]1C[C@@H]1[C@H]1CS(=O)(=O)[C@@H](C)CN1 ZINC000306466420 398202181 /nfs/dbraw/zinc/20/21/81/398202181.db2.gz FVRRUSVYCRDDDS-RYPBNFRJSA-N 0 0 203.307 0.418 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@@H](C)[C@@H](C2CCC2)N1 ZINC000306485762 398203811 /nfs/dbraw/zinc/20/38/11/398203811.db2.gz HXTXRFOVJNGMSV-WEDXCCLWSA-N 0 0 217.334 0.950 10 0 BCAERN NC1(C(=O)N=S2(=O)CCCC2)CC1 ZINC000306818339 398206933 /nfs/dbraw/zinc/20/69/33/398206933.db2.gz BTLWUBQOOJTFQH-UHFFFAOYSA-N 0 0 202.279 0.266 10 0 BCAERN Cc1cc(NC(=O)Cn2ccc(N)n2)no1 ZINC000050465759 178136060 /nfs/dbraw/zinc/13/60/60/178136060.db2.gz MVAYLTVVYCOYKM-UHFFFAOYSA-N 0 0 221.220 0.400 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CSCN2)no1 ZINC000019473556 178144950 /nfs/dbraw/zinc/14/49/50/178144950.db2.gz IPLJWKRMDPOSGL-LURJTMIESA-N 0 0 213.262 0.584 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2CSCN2)on1 ZINC000019480715 178145425 /nfs/dbraw/zinc/14/54/25/178145425.db2.gz WTLQALKXRQMWID-LURJTMIESA-N 0 0 213.262 0.584 10 0 BCAERN COC(=O)C[C@H](NC(=O)c1ccccc1)C(C)=O ZINC000034119812 349520874 /nfs/dbraw/zinc/52/08/74/349520874.db2.gz CLKFNPGWMPRGHS-NSHDSACASA-N 0 0 249.266 0.937 10 0 BCAERN C[C@H](O)[C@H](C)[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 ZINC000306640722 361749474 /nfs/dbraw/zinc/74/94/74/361749474.db2.gz KNLWCWWPIIFFON-AATLWQCWSA-N 0 0 215.293 0.798 10 0 BCAERN Cc1cc(OC2CC2)cnc1S(N)(=O)=O ZINC000095724599 178207881 /nfs/dbraw/zinc/20/78/81/178207881.db2.gz VKDBWXGNAMJKKI-UHFFFAOYSA-N 0 0 228.273 0.579 10 0 BCAERN CNc1nnc(S[C@H]2COC[C@H]2O)s1 ZINC000306642322 361759226 /nfs/dbraw/zinc/75/92/26/361759226.db2.gz SLYGOCOAOCYXDG-UHNVWZDZSA-N 0 0 233.318 0.432 10 0 BCAERN CCC(CC)CNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000083348616 168356993 /nfs/dbraw/zinc/35/69/93/168356993.db2.gz PRZMEAHKOUIPDD-MRVPVSSYSA-N 0 0 216.281 0.341 10 0 BCAERN CCN1CCO[C@H](CNc2nccnc2C)C1 ZINC000166110939 538939223 /nfs/dbraw/zinc/93/92/23/538939223.db2.gz YDXOTIRXDDGPST-LLVKDONJSA-N 0 0 236.319 0.918 10 0 BCAERN NC(=O)c1nn(CC2CCCC2)cc1N ZINC000229727851 538940480 /nfs/dbraw/zinc/94/04/80/538940480.db2.gz DTVILWIXICBJOT-UHFFFAOYSA-N 0 0 208.265 0.754 10 0 BCAERN COC(=O)c1nn([C@H]2CCOC2)cc1N ZINC000229720608 538940489 /nfs/dbraw/zinc/94/04/89/538940489.db2.gz WSCGUOAWVUKYTM-LURJTMIESA-N 0 0 211.221 0.213 10 0 BCAERN COC(=O)c1nn(CCSC)cc1N ZINC000229718677 538940537 /nfs/dbraw/zinc/94/05/37/538940537.db2.gz NZXICSVLQKBNSY-UHFFFAOYSA-N 0 0 215.278 0.615 10 0 BCAERN CCOCCn1cc(N)c(C(=O)OC)n1 ZINC000229718208 538940663 /nfs/dbraw/zinc/94/06/63/538940663.db2.gz QEWMUKVAMNLHAO-UHFFFAOYSA-N 0 0 213.237 0.288 10 0 BCAERN CCSCCCn1cc(N)c(C(N)=O)n1 ZINC000229733095 538940725 /nfs/dbraw/zinc/94/07/25/538940725.db2.gz OAYKRRXQMAQRJP-UHFFFAOYSA-N 0 0 228.321 0.707 10 0 BCAERN CCOCCC(O)=CC(=O)[C@@H]1CCOC1 ZINC000229651229 538940005 /nfs/dbraw/zinc/94/00/05/538940005.db2.gz GANFPHPCRRPRNB-SECBINFHSA-N 0 0 214.261 0.978 10 0 BCAERN Cc1ccc(-n2cc[nH]c(=O)c2=O)c(F)c1 ZINC000229015241 178346572 /nfs/dbraw/zinc/34/65/72/178346572.db2.gz LODNUXVRZLGVDO-UHFFFAOYSA-N 0 0 220.203 0.973 10 0 BCAERN Cc1ccc(/C=C\C(=O)NN2CCN(C)CC2)o1 ZINC000034798369 178357153 /nfs/dbraw/zinc/35/71/53/178357153.db2.gz NXZBYGPOPBKYRT-WAYWQWQTSA-N 0 0 249.314 0.880 10 0 BCAERN Cc1ccc(=O)n(CCn2cc(N)cn2)n1 ZINC000061809970 178361151 /nfs/dbraw/zinc/36/11/51/178361151.db2.gz MEVYIYDORFNTCA-UHFFFAOYSA-N 0 0 219.248 0.031 10 0 BCAERN CCc1nn(CC[S@](C)=O)c(CC)c1N ZINC000400512537 538949549 /nfs/dbraw/zinc/94/95/49/538949549.db2.gz AAAMGONTETVWPK-HNNXBMFYSA-N 0 0 229.349 0.969 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC(=O)O[C@@H]2C1 ZINC000204090085 538952844 /nfs/dbraw/zinc/95/28/44/538952844.db2.gz XZAVZXYVYKZUTE-RNFRBKRXSA-N 0 0 228.248 0.714 10 0 BCAERN CCC(CC)N(CCO)C(=O)C1=COCCO1 ZINC000042509317 168372954 /nfs/dbraw/zinc/37/29/54/168372954.db2.gz GAOSSOVPFIHKBM-UHFFFAOYSA-N 0 0 243.303 0.884 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@@H]1COCCO1 ZINC000042508488 168373335 /nfs/dbraw/zinc/37/33/35/168373335.db2.gz RXAWHVVIJHZGLA-NSHDSACASA-N 0 0 245.319 0.411 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCNc2ccccc21 ZINC000386532557 398265130 /nfs/dbraw/zinc/26/51/30/398265130.db2.gz AWHSHSRMECVPDM-SECBINFHSA-N 0 0 245.282 0.581 10 0 BCAERN CCOCCn1nc(N)nc1Br ZINC000231802606 538952943 /nfs/dbraw/zinc/95/29/43/538952943.db2.gz LPLJFYAPZLDXDN-UHFFFAOYSA-N 0 0 235.085 0.659 10 0 BCAERN Cc1ccc(C(=O)N2CCO[C@@H](CO)C2)cc1 ZINC000168334804 178393518 /nfs/dbraw/zinc/39/35/18/178393518.db2.gz LDGNYDQWBBWQTL-GFCCVEGCSA-N 0 0 235.283 0.828 10 0 BCAERN Cn1cnc([N+](=O)[O-])c1N[C@@H]1C[C@H]1CO ZINC000378765262 346829342 /nfs/dbraw/zinc/82/93/42/346829342.db2.gz CNIRPIFOBLYMES-NTSWFWBYSA-N 0 0 212.209 0.121 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)NCC(C)(C)C ZINC000179252091 538954771 /nfs/dbraw/zinc/95/47/71/538954771.db2.gz ZOPRTGUKNXIOMX-SECBINFHSA-N 0 0 241.335 0.953 10 0 BCAERN CCc1nc2nc(=O)cc(C(F)F)n2[n-]1 ZINC000712055221 538954909 /nfs/dbraw/zinc/95/49/09/538954909.db2.gz CSUMJDFXENJWKC-UHFFFAOYSA-N 0 0 214.175 0.918 10 0 BCAERN C[C@@H]([C@@H](N)c1ccco1)S(C)(=O)=O ZINC000167676961 346835421 /nfs/dbraw/zinc/83/54/21/346835421.db2.gz YGEWJPULGFTJHO-POYBYMJQSA-N 0 0 203.263 0.713 10 0 BCAERN NC(=O)c1cnc(N[C@@H]2C[C@H]2CO)c(Cl)c1 ZINC000378806682 346838838 /nfs/dbraw/zinc/83/88/38/346838838.db2.gz XJVLUAVGMJHUAL-POYBYMJQSA-N 0 0 241.678 0.627 10 0 BCAERN Cc1ccc(C(=O)NCc2nc[nH]n2)cc1N ZINC000037920064 178417221 /nfs/dbraw/zinc/41/72/21/178417221.db2.gz GFXNKNKRHYSBRT-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN COCCCOCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000179791349 538955946 /nfs/dbraw/zinc/95/59/46/538955946.db2.gz CGHRXBKZJGWZNA-QWRGUYRKSA-N 0 0 245.319 0.723 10 0 BCAERN O=C1CCC[C@@H]1CCN1CCS1(=O)=O ZINC000306644005 361830083 /nfs/dbraw/zinc/83/00/83/361830083.db2.gz YKRHQYNXINQHBF-MRVPVSSYSA-N 0 0 217.290 0.391 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cccn1C ZINC000189085659 346856904 /nfs/dbraw/zinc/85/69/04/346856904.db2.gz MCHSMAKDQDWHHD-SNVBAGLBSA-N 0 0 221.304 0.736 10 0 BCAERN NS(=O)(=O)c1cc2ccncc2s1 ZINC000000002320 342669494 /nfs/dbraw/zinc/66/94/94/342669494.db2.gz SHCPWNDWHIFLQM-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN COc1cc(N2C(=O)N[C@@H]3C[C@@H]32)ccn1 ZINC000143956000 342691314 /nfs/dbraw/zinc/69/13/14/342691314.db2.gz VADJKXOGUIBFFX-SFYZADRCSA-N 0 0 205.217 0.761 10 0 BCAERN Nc1ccn(CC(=O)NC2CCCC2)n1 ZINC000037418602 538962851 /nfs/dbraw/zinc/96/28/51/538962851.db2.gz IFKFBGOGYQAAEJ-UHFFFAOYSA-N 0 0 208.265 0.524 10 0 BCAERN O=C1NC(=O)C2=Cc3ccccc3O[C@@H]2N1 ZINC000001029466 342696253 /nfs/dbraw/zinc/69/62/53/342696253.db2.gz STJYSVRMZRMXHP-JTQLQIEISA-N 0 0 216.196 0.628 10 0 BCAERN COC(=O)[C@@H]1C(=O)COc2ccccc21 ZINC000001557469 342702777 /nfs/dbraw/zinc/70/27/77/342702777.db2.gz PESOGYSRCPWDHV-JTQLQIEISA-N 0 0 206.197 0.905 10 0 BCAERN COC[C@H](NC(C)=O)[C@@H](C)OC(C)=O ZINC000001594615 342704803 /nfs/dbraw/zinc/70/48/03/342704803.db2.gz QIIHFMMHALLOMM-MUWHJKNJSA-N 0 0 203.238 0.089 10 0 BCAERN NC(=O)CCCCc1nc2c(c(N)n1)CCC2 ZINC000001604734 342705345 /nfs/dbraw/zinc/70/53/45/342705345.db2.gz ZVRVVHSUZMUTMT-UHFFFAOYSA-N 0 0 234.303 0.746 10 0 BCAERN C[C@@H]1C[C@H](CNC(=S)NN)CCO1 ZINC000306649834 361845710 /nfs/dbraw/zinc/84/57/10/361845710.db2.gz DWUCJIRRKLMRNN-RNFRBKRXSA-N 0 0 203.311 0.139 10 0 BCAERN Cc1cn(C[C@@H]2CC(=O)N(C)C2)nc1N ZINC000722748606 538962300 /nfs/dbraw/zinc/96/23/00/538962300.db2.gz ZXSRXURXKSAVBL-MRVPVSSYSA-N 0 0 208.265 0.252 10 0 BCAERN CC1(C)CN(S(N)(=O)=O)[C@@H]1C1CC1 ZINC000306656538 361864391 /nfs/dbraw/zinc/86/43/91/361864391.db2.gz HDMYUURDTIWLEX-SSDOTTSWSA-N 0 0 204.295 0.310 10 0 BCAERN COC(=O)[C@@H](C)c1nc(OC)cc(OC)n1 ZINC000002525572 342722506 /nfs/dbraw/zinc/72/25/06/342722506.db2.gz VMBCPFVAQGLPDL-LURJTMIESA-N 0 0 226.232 0.770 10 0 BCAERN CC(C)(C)OC(=O)NN1CCN(CCO)CC1 ZINC000002541585 342723639 /nfs/dbraw/zinc/72/36/39/342723639.db2.gz DVRIBOVAGPONOE-UHFFFAOYSA-N 0 0 245.323 0.036 10 0 BCAERN CCOC(=O)C(=O)c1ccnc(OC)n1 ZINC000144667558 342749405 /nfs/dbraw/zinc/74/94/05/342749405.db2.gz WWJMVIUHVSXCRD-UHFFFAOYSA-N 0 0 210.189 0.231 10 0 BCAERN C[C@H]1CN(C(=O)Cc2ccn(C)n2)C[C@H](C)O1 ZINC000182953233 538965424 /nfs/dbraw/zinc/96/54/24/538965424.db2.gz WWTXUKRXFGIQSZ-UWVGGRQHSA-N 0 0 237.303 0.598 10 0 BCAERN COC[C@H](OC)C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000616379089 342737649 /nfs/dbraw/zinc/73/76/49/342737649.db2.gz BRCLZAADVKXXCX-AEJSXWLSSA-N 0 0 231.292 0.020 10 0 BCAERN CCCCOC[C@@H](O)CNCc1noc(C)n1 ZINC000231803755 342739651 /nfs/dbraw/zinc/73/96/51/342739651.db2.gz MVWCGMSMTIBOJM-JTQLQIEISA-N 0 0 243.307 0.645 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N1CCC[C@@H](C)[C@H]1C(=O)[O-] ZINC000232018383 342777787 /nfs/dbraw/zinc/77/77/87/342777787.db2.gz TWJXBNUCGHCMMR-UTLUCORTSA-N 0 0 242.319 0.826 10 0 BCAERN O=C(c1cnsn1)N1CCC(O)CC1 ZINC000035687481 342755302 /nfs/dbraw/zinc/75/53/02/342755302.db2.gz KJNBZLIPASUSAW-UHFFFAOYSA-N 0 0 213.262 0.135 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1C[C@](O)(CO)C1 ZINC000145181571 342760332 /nfs/dbraw/zinc/76/03/32/342760332.db2.gz WVGQYGVDTNVRFC-WKFQBHICSA-N 0 0 217.265 0.397 10 0 BCAERN C[C@@H](NC1N=NC(=S)S1)C(N)=O ZINC000035795933 342760648 /nfs/dbraw/zinc/76/06/48/342760648.db2.gz YTQSODJYKPEETR-UWTATZPHSA-N 0 0 204.280 0.113 10 0 BCAERN CCOC(=O)C1(CO)CCC(=O)CC1 ZINC000146253563 342768426 /nfs/dbraw/zinc/76/84/26/342768426.db2.gz GVWGADAWRSJKLF-UHFFFAOYSA-N 0 0 200.234 0.671 10 0 BCAERN O=C(c1cnccn1)n1nnc2ccccc21 ZINC000005705134 342768522 /nfs/dbraw/zinc/76/85/22/342768522.db2.gz HOCNMEZBRJSDGV-UHFFFAOYSA-N 0 0 225.211 0.910 10 0 BCAERN CCOC(=O)c1c[nH]c2cc(=O)[nH]n2c1=O ZINC000259962439 349617601 /nfs/dbraw/zinc/61/76/01/349617601.db2.gz FMYSMXWNFNBOGG-UHFFFAOYSA-N 0 0 223.188 0.317 10 0 BCAERN Cc1cc(C2N=NC(=S)N2C)n(C)n1 ZINC000006271297 342775910 /nfs/dbraw/zinc/77/59/10/342775910.db2.gz XZAGUHACPNXLFM-UHFFFAOYSA-N 0 0 209.278 0.813 10 0 BCAERN Cc1cc(=O)[nH]c(SC[C@H]2CCC(=O)O2)n1 ZINC000008548779 342800332 /nfs/dbraw/zinc/80/03/32/342800332.db2.gz PFNFJOLSPGIWEM-SSDOTTSWSA-N 0 0 240.284 0.876 10 0 BCAERN CC[C@@H](Nc1ncc(C#N)c(Cl)n1)C(N)=O ZINC000149110807 342793219 /nfs/dbraw/zinc/79/32/19/342793219.db2.gz DZNZKYXRIJSKQW-ZCFIWIBFSA-N 0 0 239.666 0.677 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCC(C)(C)O ZINC000188497709 538978567 /nfs/dbraw/zinc/97/85/67/538978567.db2.gz UJEKCXSBXKWRQV-DTWKUNHWSA-N 0 0 215.293 0.689 10 0 BCAERN CCc1ncnc(N[C@@H]2CCOC[C@@H]2O)c1F ZINC000624688156 342817462 /nfs/dbraw/zinc/81/74/62/342817462.db2.gz UADNVLGDVOKPLA-BDAKNGLRSA-N 0 0 241.266 0.740 10 0 BCAERN CCc1cc(N[C@H]2CCOC[C@H]2O)ncn1 ZINC000624688927 342820393 /nfs/dbraw/zinc/82/03/93/342820393.db2.gz XLZMVJOQOISTQY-VHSXEESVSA-N 0 0 223.276 0.601 10 0 BCAERN CCc1cc(N[C@H]2CCOC[C@@H]2O)ncn1 ZINC000624688926 342820585 /nfs/dbraw/zinc/82/05/85/342820585.db2.gz XLZMVJOQOISTQY-UWVGGRQHSA-N 0 0 223.276 0.601 10 0 BCAERN CC[NH+](CC)C[C@H](C)NC(=O)N(C)CC(=O)[O-] ZINC000041683505 538976151 /nfs/dbraw/zinc/97/61/51/538976151.db2.gz QLJZIGBOMULGQC-VIFPVBQESA-N 0 0 245.323 0.443 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCOCC1 ZINC000190278304 538988361 /nfs/dbraw/zinc/98/83/61/538988361.db2.gz CAHAJCHBFRTNDC-VHSXEESVSA-N 0 0 213.277 0.660 10 0 BCAERN NC(=O)c1ccc(N)c(-n2cccn2)c1 ZINC000071009905 361930848 /nfs/dbraw/zinc/93/08/48/361930848.db2.gz QTEREHWNKPBLIJ-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NC(C)(C)CO ZINC000189794440 538985456 /nfs/dbraw/zinc/98/54/56/538985456.db2.gz BZEYBIAGEGUBBM-RKDXNWHRSA-N 0 0 215.293 0.689 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N(CC)CC)C(=O)[O-] ZINC000036839057 398294673 /nfs/dbraw/zinc/29/46/73/398294673.db2.gz OQXWJKIDPDSOLP-SECBINFHSA-N 0 0 230.308 0.698 10 0 BCAERN NS(=O)(=O)Cc1ccc(-n2ccnc2)cc1 ZINC000050350679 539010831 /nfs/dbraw/zinc/01/08/31/539010831.db2.gz QCYIMEXRIRTUMT-UHFFFAOYSA-N 0 0 237.284 0.661 10 0 BCAERN NS(=O)(=O)Cc1ccc(-n2cccn2)cc1 ZINC000050349639 539010834 /nfs/dbraw/zinc/01/08/34/539010834.db2.gz JEXAYPURCMNFES-UHFFFAOYSA-N 0 0 237.284 0.661 10 0 BCAERN COc1ccc2c(c1)[C@H](S(N)(=O)=O)CCO2 ZINC000050349644 539010911 /nfs/dbraw/zinc/01/09/11/539010911.db2.gz MWIDOYGWWWFJGB-SNVBAGLBSA-N 0 0 243.284 0.807 10 0 BCAERN Nc1cnn(CCn2ccccc2=O)c1 ZINC000050614939 539011153 /nfs/dbraw/zinc/01/11/53/539011153.db2.gz HHSIKGFPSJQMQI-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nccnc1N[C@H]1C[C@@H]1C ZINC000381260117 538997162 /nfs/dbraw/zinc/99/71/62/538997162.db2.gz RRLAZEAWEGOHSU-JXUBOQSCSA-N 0 0 218.304 0.961 10 0 BCAERN CON(C)C(=O)[C@@H]1C[C@H]1c1cncnc1 ZINC000238344644 259325580 /nfs/dbraw/zinc/32/55/80/259325580.db2.gz STGYWBOEIKXJEP-DTWKUNHWSA-N 0 0 207.233 0.600 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H](C2CCOCC2)C1 ZINC000107471267 539022854 /nfs/dbraw/zinc/02/28/54/539022854.db2.gz DCHOSLZFMHHUFB-NXEZZACHSA-N 0 0 213.277 0.723 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cn(CC)cn1 ZINC000725266647 539027026 /nfs/dbraw/zinc/02/70/26/539027026.db2.gz ZRALZDXZWQESSK-UHFFFAOYSA-N 0 0 235.247 0.865 10 0 BCAERN Cc1cn(Cc2cnc(C)cn2)nc1N ZINC000710586612 539028079 /nfs/dbraw/zinc/02/80/79/539028079.db2.gz HUKLQDNZPLNYAI-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN CC(C)c1nccn1[C@@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000710719142 539028182 /nfs/dbraw/zinc/02/81/82/539028182.db2.gz OCOAETIZSXUMNT-YUMQZZPRSA-N 0 0 211.265 0.979 10 0 BCAERN COC(=O)[C@H](N)[C@@H](C)n1cc(Cl)c(C)n1 ZINC000710773609 539028259 /nfs/dbraw/zinc/02/82/59/539028259.db2.gz PYHVFSHCFPNAJI-HTRCEHHLSA-N 0 0 231.683 0.906 10 0 BCAERN Cc1nn([C@@H](C)[C@@H]([NH3+])C(=O)[O-])cc1Cl ZINC000710720134 539028338 /nfs/dbraw/zinc/02/83/38/539028338.db2.gz TXUCERRCDCAMCY-CAHLUQPWSA-N 0 0 217.656 0.818 10 0 BCAERN CC[C@@H]1COCCN1CC(F)(F)CN ZINC000389254041 539015652 /nfs/dbraw/zinc/01/56/52/539015652.db2.gz DHSWYTPRAVAPMB-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN Cc1nn(C)c(N2CC[C@@H](O)C2)c1C=O ZINC000061710707 539015703 /nfs/dbraw/zinc/01/57/03/539015703.db2.gz AUDSKKARFQAGTP-MRVPVSSYSA-N 0 0 209.249 0.112 10 0 BCAERN C[C@H]1CCC[C@H](N(C)S(N)(=O)=O)C1 ZINC000042240560 361973709 /nfs/dbraw/zinc/97/37/09/361973709.db2.gz VRXOIUZGDYJAIP-YUMQZZPRSA-N 0 0 206.311 0.700 10 0 BCAERN CCc1cnc(NC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000173057082 346867213 /nfs/dbraw/zinc/86/72/13/346867213.db2.gz GHYJNHRDBFTMEG-LURJTMIESA-N 0 0 239.300 0.780 10 0 BCAERN CC[C@H](C)n1cc(S(N)(=O)=O)cn1 ZINC000042415287 361998791 /nfs/dbraw/zinc/99/87/91/361998791.db2.gz URAVVFKZDLQODG-LURJTMIESA-N 0 0 203.267 0.502 10 0 BCAERN C[C@H]1OCC[C@H]1[N@H+](C)C(C)(C)C(=O)[O-] ZINC000134459563 342855408 /nfs/dbraw/zinc/85/54/08/342855408.db2.gz IPPXRMQPZBBSKK-HTQZYQBOSA-N 0 0 201.266 0.959 10 0 BCAERN CCNC(=O)CNc1cc(N)ns1 ZINC000233486976 342867960 /nfs/dbraw/zinc/86/79/60/342867960.db2.gz NCMRLLUWNBTJMD-UHFFFAOYSA-N 0 0 200.267 0.273 10 0 BCAERN CC(C)([NH2+][C@@H]1CCCC[C@H]1O)C(=O)[O-] ZINC000059833461 342871449 /nfs/dbraw/zinc/87/14/49/342871449.db2.gz DUBMHALTORNNON-HTQZYQBOSA-N 0 0 201.266 0.743 10 0 BCAERN CCOC(=O)N1CCC[C@H](S(C)(=O)=O)C1 ZINC000308985738 342878930 /nfs/dbraw/zinc/87/89/30/342878930.db2.gz LWFFJGYLMWUXCC-QMMMGPOBSA-N 0 0 235.305 0.652 10 0 BCAERN CS(=O)(=O)CC[C@H]1CSC[C@@H]1O ZINC000134664183 342875847 /nfs/dbraw/zinc/87/58/47/342875847.db2.gz UJLDSOBOXSGISK-BQBZGAKWSA-N 0 0 210.320 0.145 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C(C)(C)C)C1 ZINC000134689423 342877452 /nfs/dbraw/zinc/87/74/52/342877452.db2.gz OKHFWKIAWLOGLX-JTQLQIEISA-N 0 0 228.336 0.869 10 0 BCAERN CC(C)(C)ON[C@H]1CCCCNC1=O ZINC000134504427 342859656 /nfs/dbraw/zinc/85/96/56/342859656.db2.gz GZXWUHQTTCOWFR-QMMMGPOBSA-N 0 0 200.282 0.975 10 0 BCAERN CCOC1CC(N2C(=S)N=NC2N)C1 ZINC000233774112 342881802 /nfs/dbraw/zinc/88/18/02/342881802.db2.gz JWCPYODHCGOFOM-UHFFFAOYSA-N 0 0 214.294 0.889 10 0 BCAERN COC[C@H](C)C(=O)NCCCn1ccnc1 ZINC000103519495 398321579 /nfs/dbraw/zinc/32/15/79/398321579.db2.gz IRQIRQIBHRMACP-JTQLQIEISA-N 0 0 225.292 0.672 10 0 BCAERN C[C@H]1C(=O)NC(=O)CN1c1nc(Cl)cs1 ZINC000165207850 342883599 /nfs/dbraw/zinc/88/35/99/342883599.db2.gz IBNBBUMTYUSEKE-BYPYZUCNSA-N 0 0 245.691 0.648 10 0 BCAERN C[C@@H]1C(=O)NC(=O)CN1c1nc(Cl)cs1 ZINC000165207732 342883624 /nfs/dbraw/zinc/88/36/24/342883624.db2.gz IBNBBUMTYUSEKE-SCSAIBSYSA-N 0 0 245.691 0.648 10 0 BCAERN COC(=O)C(=O)c1cccc(C(=O)OC)c1 ZINC000309043940 342883754 /nfs/dbraw/zinc/88/37/54/342883754.db2.gz ONTKPUAMMAVHRN-UHFFFAOYSA-N 0 0 222.196 0.829 10 0 BCAERN CCS(=O)(=O)c1c(N)nsc1N ZINC000233833384 342888340 /nfs/dbraw/zinc/88/83/40/342888340.db2.gz LOPWABSYFHEDBR-UHFFFAOYSA-N 0 0 207.280 0.101 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCCC12CC2 ZINC000628035744 342888382 /nfs/dbraw/zinc/88/83/82/342888382.db2.gz AZYOJDLRMANIKH-DTWKUNHWSA-N 0 0 222.288 0.571 10 0 BCAERN Cn1[nH]c(N)cc1=NC(=O)OC(C)(C)C ZINC000309080983 342888933 /nfs/dbraw/zinc/88/89/33/342888933.db2.gz PMZQTNGRAZVARL-UHFFFAOYSA-N 0 0 212.253 0.771 10 0 BCAERN Cn1c(=O)[nH]nc1Sc1cc(F)ncn1 ZINC000150180126 349648438 /nfs/dbraw/zinc/64/84/38/349648438.db2.gz UTLHRFKNEXUONU-UHFFFAOYSA-N 0 0 227.224 0.189 10 0 BCAERN CCNC(=O)c1cc(Cl)nc(NN)c1 ZINC000051095705 346879026 /nfs/dbraw/zinc/87/90/26/346879026.db2.gz AETJTXLNJWWRMR-UHFFFAOYSA-N 0 0 214.656 0.770 10 0 BCAERN CCCCS(=O)(=O)NCc1cn[nH]c1 ZINC000038007131 398335677 /nfs/dbraw/zinc/33/56/77/398335677.db2.gz CGPAMCYWAUPWAQ-UHFFFAOYSA-N 0 0 217.294 0.629 10 0 BCAERN CCN(CC)S(=O)(=O)NCc1cn[nH]c1 ZINC000038007150 398335710 /nfs/dbraw/zinc/33/57/10/398335710.db2.gz XBIXKUDPESTQTG-UHFFFAOYSA-N 0 0 232.309 0.086 10 0 BCAERN COc1ccc([C@H](C)NC(=O)CO)cc1OC ZINC000136484349 398342459 /nfs/dbraw/zinc/34/24/59/398342459.db2.gz JCOPUBPTHOWGFR-QMMMGPOBSA-N 0 0 239.271 0.873 10 0 BCAERN CN(C)C(=O)c1ncncc1Br ZINC000307716248 398344235 /nfs/dbraw/zinc/34/42/35/398344235.db2.gz KBKUQNDFAMBWHJ-UHFFFAOYSA-N 0 0 230.065 0.941 10 0 BCAERN O=C([O-])CC[NH+]1CCN(CC(F)F)CC1 ZINC000037756332 342951882 /nfs/dbraw/zinc/95/18/82/342951882.db2.gz MZHLPNPFMCACAY-UHFFFAOYSA-N 0 0 222.235 0.344 10 0 BCAERN CCN1CCC[C@@H]([NH2+]Cc2ccnn2C)C1 ZINC000040502718 346902765 /nfs/dbraw/zinc/90/27/65/346902765.db2.gz NUUFXJKNSLVUAQ-LLVKDONJSA-N 0 0 222.336 0.994 10 0 BCAERN O=C([C@H]1CCCOC1)N1CC[C@H](CCO)C1 ZINC000162402664 349692699 /nfs/dbraw/zinc/69/26/99/349692699.db2.gz YUYZSQSYBFWNDH-MNOVXSKESA-N 0 0 227.304 0.644 10 0 BCAERN Cc1csc(N2CCOC[C@@H]2CO)n1 ZINC000159212528 349697849 /nfs/dbraw/zinc/69/78/49/349697849.db2.gz VNFISYBGBWGXBY-QMMMGPOBSA-N 0 0 214.290 0.649 10 0 BCAERN CC(=O)Nc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 ZINC000079382686 259336576 /nfs/dbraw/zinc/33/65/76/259336576.db2.gz VPHBBPORANRKLD-SECBINFHSA-N 0 0 208.217 0.729 10 0 BCAERN CC(=O)N1CCNC[C@H]1c1ccccn1 ZINC000220108048 344020997 /nfs/dbraw/zinc/02/09/97/344020997.db2.gz NZHXKWUYJLVZRB-NSHDSACASA-N 0 0 205.261 0.574 10 0 BCAERN C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000387597056 346910284 /nfs/dbraw/zinc/91/02/84/346910284.db2.gz UZIYANLGSNGBRR-SGIHWFKDSA-N 0 0 215.293 0.281 10 0 BCAERN CCc1nnc(CN[C@@H]2C[C@@H](O)C2(C)C)n1C ZINC000516935450 259337088 /nfs/dbraw/zinc/33/70/88/259337088.db2.gz YWNIHQBAHMPGJR-RKDXNWHRSA-N 0 0 238.335 0.627 10 0 BCAERN C[C@]1(O)CO[C@H](c2ccccc2)O[C@@H]1CO ZINC000036373356 342979869 /nfs/dbraw/zinc/97/98/69/342979869.db2.gz JHJFGCPLHDPBDJ-WOPDTQHZSA-N 0 0 224.256 0.844 10 0 BCAERN C[NH2+][C@H](CC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000387493844 342980051 /nfs/dbraw/zinc/98/00/51/342980051.db2.gz ZXCQRLPUGKMNLD-DTWKUNHWSA-N 0 0 244.335 0.942 10 0 BCAERN O=c1[nH]ccnc1I ZINC000144807942 343006650 /nfs/dbraw/zinc/00/66/50/343006650.db2.gz QPFQIDREVIRSRP-UHFFFAOYSA-N 0 0 221.985 0.375 10 0 BCAERN CCN1C[C@@H](CO)c2c1nc(N)nc2Cl ZINC000164874956 343014491 /nfs/dbraw/zinc/01/44/91/343014491.db2.gz AIUZZNCLTZDZLM-YFKPBYRVSA-N 0 0 228.683 0.628 10 0 BCAERN C[C@H]1C[C@@H]1Nc1cncc(-n2cncn2)n1 ZINC000309820599 343020893 /nfs/dbraw/zinc/02/08/93/343020893.db2.gz WFDRHKPCTZEKCY-YUMQZZPRSA-N 0 0 216.248 0.878 10 0 BCAERN O=C([C@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 ZINC000043299748 343041079 /nfs/dbraw/zinc/04/10/79/343041079.db2.gz ONGYJZWRFZQWSI-JGVFFNPUSA-N 0 0 218.274 0.027 10 0 BCAERN CC[N@@H+]1CCC[C@H]1CN(C)C(=O)c1cc[nH]n1 ZINC000177030742 346921008 /nfs/dbraw/zinc/92/10/08/346921008.db2.gz QNAGRXMQNJYUTP-JTQLQIEISA-N 0 0 236.319 0.966 10 0 BCAERN C[C@@H](c1cc(N)n(C)n1)S(C)(=O)=O ZINC000167745943 346922571 /nfs/dbraw/zinc/92/25/71/346922571.db2.gz SLGXARVTRJJDTH-YFKPBYRVSA-N 0 0 203.267 0.108 10 0 BCAERN NC(=S)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000043426724 343066897 /nfs/dbraw/zinc/06/68/97/343066897.db2.gz MJOFDMNGFROCIR-JGVFFNPUSA-N 0 0 200.307 0.873 10 0 BCAERN CCC(O)(CC)CNC(=O)[C@@]1(OC)CCOC1 ZINC000356329131 168422116 /nfs/dbraw/zinc/42/21/16/168422116.db2.gz YORWGNAKPHRNLJ-GFCCVEGCSA-N 0 0 245.319 0.459 10 0 BCAERN O=C([N-][C@@H]1CCC[NH2+]CC1)C(F)(F)F ZINC000144236010 362014467 /nfs/dbraw/zinc/01/44/67/362014467.db2.gz KGFPOBACDVNRNZ-ZCFIWIBFSA-N 0 0 210.199 0.807 10 0 BCAERN CN1SC[C@H](NC(=O)OC(C)(C)C)C1=O ZINC000584879894 343079744 /nfs/dbraw/zinc/07/97/44/343079744.db2.gz NFBOSHPXMDWYFS-LURJTMIESA-N 0 0 232.305 1.000 10 0 BCAERN Cc1cc(C(=O)[O-])nn1[C@H]1CCC[NH2+]C1 ZINC000584880633 343081220 /nfs/dbraw/zinc/08/12/20/343081220.db2.gz GBQFRMGPRZWCDH-QMMMGPOBSA-N 0 0 209.249 0.814 10 0 BCAERN COc1cc(OC)c(NCCO)c(OC)c1N ZINC000140869028 343084339 /nfs/dbraw/zinc/08/43/39/343084339.db2.gz WZZIODDPXRZCKL-UHFFFAOYSA-N 0 0 242.275 0.699 10 0 BCAERN COCc1cc(=O)n(-c2cc(N)ccn2)[n-]1 ZINC000584882709 343085193 /nfs/dbraw/zinc/08/51/93/343085193.db2.gz ZRBOXTDVZAQZBF-UHFFFAOYSA-N 0 0 220.232 0.403 10 0 BCAERN O=C([O-])[C@H]1CCc2nnn([C@@H]3CC[NH2+]C3)c2C1 ZINC000584883087 343085850 /nfs/dbraw/zinc/08/58/50/343085850.db2.gz GMELRXZWOVLUSY-JGVFFNPUSA-N 0 0 236.275 0.002 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883812 343086922 /nfs/dbraw/zinc/08/69/22/343086922.db2.gz MWPDOCXHFPXKDI-SECBINFHSA-N 0 0 228.292 0.308 10 0 BCAERN CCCC(=O)N[C@@H]1CC[N@H+](CC(=O)[O-])C1 ZINC000584883750 343086989 /nfs/dbraw/zinc/08/69/89/343086989.db2.gz CWNQTEKZUXVZDP-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN CC(C)C[C@]1(C(=O)[O-])[NH2+]CCc2nc[nH]c21 ZINC000584883914 343087297 /nfs/dbraw/zinc/08/72/97/343087297.db2.gz XRAOYMLOEKUBQU-NSHDSACASA-N 0 0 223.276 0.881 10 0 BCAERN CCOC(=O)[C@]1(C)N[C@@H](C)Cc2nc[nH]c21 ZINC000584883901 343087391 /nfs/dbraw/zinc/08/73/91/343087391.db2.gz WFSJCZXHZXGWCO-WRWORJQWSA-N 0 0 223.276 0.722 10 0 BCAERN C[C@H](c1ccc[nH]1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000248024832 343091386 /nfs/dbraw/zinc/09/13/86/343091386.db2.gz LAMJXAMQSNANMF-SCZZXKLOSA-N 0 0 223.276 0.434 10 0 BCAERN CNC(=O)[C@H](C)n1c(C)n[nH]c1=S ZINC000042572192 362008925 /nfs/dbraw/zinc/00/89/25/362008925.db2.gz WBHMNNBFXYOHMP-BYPYZUCNSA-N 0 0 200.267 0.556 10 0 BCAERN CNC(=O)[C@@H](C)n1c(C)n[nH]c1=S ZINC000042572195 362009504 /nfs/dbraw/zinc/00/95/04/362009504.db2.gz WBHMNNBFXYOHMP-SCSAIBSYSA-N 0 0 200.267 0.556 10 0 BCAERN CCC(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000308816748 343077501 /nfs/dbraw/zinc/07/75/01/343077501.db2.gz AUNGAMZGAXNYSF-UHFFFAOYSA-N 0 0 214.265 0.062 10 0 BCAERN Cc1ccc2c(c1)C(=O)N(C)[C@@]21CC(=O)NC1=O ZINC000013651402 343099681 /nfs/dbraw/zinc/09/96/81/343099681.db2.gz YFMPWAABRUHMPV-ZDUSSCGKSA-N 0 0 244.250 0.322 10 0 BCAERN CCOC(=O)c1c(C(=O)OC)ccn1N ZINC000142207784 343107059 /nfs/dbraw/zinc/10/70/59/343107059.db2.gz QYRDQEQZZBQCLN-UHFFFAOYSA-N 0 0 212.205 0.165 10 0 BCAERN C[C@H](NC(=O)C1=NN(C)C(=O)CC1)C1CC1 ZINC000025594174 343092927 /nfs/dbraw/zinc/09/29/27/343092927.db2.gz KKYJMQQUKVBANO-ZETCQYMHSA-N 0 0 223.276 0.509 10 0 BCAERN COc1cc(OC(=O)C(C)=O)ccc1O ZINC000013545928 343093737 /nfs/dbraw/zinc/09/37/37/343093737.db2.gz CLXZHLVQQZXJNR-UHFFFAOYSA-N 0 0 210.185 0.895 10 0 BCAERN C[C@@H]1CCCC[C@@H]1CNC(=O)[C@@H](N)CC(N)=O ZINC000218460729 136270283 /nfs/dbraw/zinc/27/02/83/136270283.db2.gz ARFPBEBTZKWXBL-BBBLOLIVSA-N 0 0 241.335 0.132 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](OC(=O)c2ccccc2)C[NH2+]1 ZINC000014507896 343125254 /nfs/dbraw/zinc/12/52/54/343125254.db2.gz SNGFONXAAYKVPO-ZJUUUORDSA-N 0 0 235.239 0.659 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)c1ccc[nH]1 ZINC000028659805 343131042 /nfs/dbraw/zinc/13/10/42/343131042.db2.gz BWBPFZBDXCPJJJ-SECBINFHSA-N 0 0 208.261 0.654 10 0 BCAERN C[C@@H]1CCC[C@H](C)[C@H]1NS(N)(=O)=O ZINC000247190121 343133402 /nfs/dbraw/zinc/13/34/02/343133402.db2.gz SINZKUQDHPJJOZ-JIGDXULJSA-N 0 0 206.311 0.604 10 0 BCAERN COC(=O)[C@@H](NC(=O)n1ccnc1)C(C)C ZINC000026185403 343141057 /nfs/dbraw/zinc/14/10/57/343141057.db2.gz FIESZNOTTXYIRS-QMMMGPOBSA-N 0 0 225.248 0.638 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)CCS(C)(=O)=O ZINC000037729916 343144186 /nfs/dbraw/zinc/14/41/86/343144186.db2.gz OQWXPVKVJYFTKV-ZETCQYMHSA-N 0 0 237.321 0.090 10 0 BCAERN Nc1nnc(SCc2ncno2)s1 ZINC000030533218 343179706 /nfs/dbraw/zinc/17/97/06/343179706.db2.gz XLXZBKMNFHBIFS-UHFFFAOYSA-N 0 0 215.263 0.796 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NC[C@@H](CC(C)C)C(=O)[O-] ZINC000094703850 343156650 /nfs/dbraw/zinc/15/66/50/343156650.db2.gz USZUHMMSXIRSEN-ZJUUUORDSA-N 0 0 244.335 0.977 10 0 BCAERN C[C@@H]([NH3+])c1cccc(S(=O)(=O)[O-])c1 ZINC000238803006 259354236 /nfs/dbraw/zinc/35/42/36/259354236.db2.gz JWZXSESGDAIHQY-ZCFIWIBFSA-N 0 0 201.247 0.953 10 0 BCAERN CCN(Cc1noc(CN)n1)Cc1ccccn1 ZINC000261551813 136272551 /nfs/dbraw/zinc/27/25/51/136272551.db2.gz YPDWMQZZYJONPJ-UHFFFAOYSA-N 0 0 247.302 0.945 10 0 BCAERN COc1cc(S(=O)(=O)N(C)C)ccc1N ZINC000138342536 343197498 /nfs/dbraw/zinc/19/74/98/343197498.db2.gz AFLAJUZTWQUJRZ-UHFFFAOYSA-N 0 0 230.289 0.528 10 0 BCAERN COc1ccc(N(C)C(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000134918482 343192364 /nfs/dbraw/zinc/19/23/64/343192364.db2.gz IFJXNOTVROVCTO-VIFPVBQESA-N 0 0 248.282 0.794 10 0 BCAERN Cn1cc(-c2cc3[nH]ccn3c(=O)n2)cn1 ZINC000165855529 343242252 /nfs/dbraw/zinc/24/22/52/343242252.db2.gz FMKMDJDCGLADOP-UHFFFAOYSA-N 0 0 215.216 0.423 10 0 BCAERN CC(C)[NH+](C(C)C)[C@@H](CC(N)=O)C(=O)[O-] ZINC000238197566 343251169 /nfs/dbraw/zinc/25/11/69/343251169.db2.gz SHEHIWAMHZQCNU-QMMMGPOBSA-N 0 0 216.281 0.434 10 0 BCAERN COC(=O)[C@@H](C)c1ccc(NCCO)nc1 ZINC000146223722 343284048 /nfs/dbraw/zinc/28/40/48/343284048.db2.gz VTHQRNQGNQBJEY-QMMMGPOBSA-N 0 0 224.260 0.762 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccc(O)cc1 ZINC000238802297 343258600 /nfs/dbraw/zinc/25/86/00/343258600.db2.gz AZFCFXSNZURYQO-UHFFFAOYSA-N 0 0 219.200 0.964 10 0 BCAERN CCc1c(O)c(=O)ccn1N1CCOCC1 ZINC000033801337 343261533 /nfs/dbraw/zinc/26/15/33/343261533.db2.gz XUDPYDAYVOJAPM-UHFFFAOYSA-N 0 0 224.260 0.085 10 0 BCAERN COC(=O)c1cscc1S(N)(=O)=O ZINC000033824383 343261727 /nfs/dbraw/zinc/26/17/27/343261727.db2.gz BMRZKWAGTSKCLW-UHFFFAOYSA-N 0 0 221.259 0.182 10 0 BCAERN CSc1nc(N)c2ccc(=O)[nH]c2n1 ZINC000034091625 343264405 /nfs/dbraw/zinc/26/44/05/343264405.db2.gz LDVLIYWOZDWNJO-UHFFFAOYSA-N 0 0 208.246 0.622 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@@H]1CCCCO1 ZINC000084223965 136290948 /nfs/dbraw/zinc/29/09/48/136290948.db2.gz NUXNJEUUNIISLC-DCAQKATOSA-N 0 0 227.304 0.833 10 0 BCAERN COCCn1c2ccccc2c(=O)oc1=O ZINC000034618056 343276264 /nfs/dbraw/zinc/27/62/64/343276264.db2.gz JIUVAEUHOKVLAX-UHFFFAOYSA-N 0 0 221.212 0.601 10 0 BCAERN CN(C1CCCCCC1)S(N)(=O)=O ZINC000035220577 343290260 /nfs/dbraw/zinc/29/02/60/343290260.db2.gz DSBOZFVIJBVSJS-UHFFFAOYSA-N 0 0 206.311 0.845 10 0 BCAERN Cn1cc(CSc2nc(N)cc(=O)[nH]2)cn1 ZINC000034937177 343281550 /nfs/dbraw/zinc/28/15/50/343281550.db2.gz YIYAJTBRZXBHEV-UHFFFAOYSA-N 0 0 237.288 0.378 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1C[C@H](C)[C@H](C)C1 ZINC000219886585 343329964 /nfs/dbraw/zinc/32/99/64/343329964.db2.gz MFKDQJCPPZIMBL-HRDYMLBCSA-N 0 0 221.322 0.285 10 0 BCAERN COc1cc(N)ccc1S(=O)(=O)N(C)C ZINC000037063443 343332453 /nfs/dbraw/zinc/33/24/53/343332453.db2.gz QFUHGAYWBVJFIS-UHFFFAOYSA-N 0 0 230.289 0.528 10 0 BCAERN CC(C)(C)S(=O)(=O)N1CCOCC1 ZINC000038812482 343379532 /nfs/dbraw/zinc/37/95/32/343379532.db2.gz BFOHUVYGIVRMOB-UHFFFAOYSA-N 0 0 207.295 0.447 10 0 BCAERN C[C@H]1CCC[N@H+](C[C@@H](N)C(=O)[O-])CC1 ZINC000216827347 343378508 /nfs/dbraw/zinc/37/85/08/343378508.db2.gz GMYJSMBYNZYDEP-DTWKUNHWSA-N 0 0 200.282 0.520 10 0 BCAERN Cn1c(=O)[nH]nc1S[C@@H]1CCC[C@H]1O ZINC000060285938 343352753 /nfs/dbraw/zinc/35/27/53/343352753.db2.gz NATDTFZVQDSUIV-PHDIDXHHSA-N 0 0 215.278 0.114 10 0 BCAERN O=C([O-])c1ccc(NC(=O)N2CC[NH2+]CC2)cc1 ZINC000039073089 343381442 /nfs/dbraw/zinc/38/14/42/343381442.db2.gz GMAHHHZCSNRWLK-UHFFFAOYSA-N 0 0 249.270 0.822 10 0 BCAERN CCOc1cc(C(N)=O)c(N)cc1OC ZINC000039099728 343383446 /nfs/dbraw/zinc/38/34/46/343383446.db2.gz STWBUPJBAVSMKH-UHFFFAOYSA-N 0 0 210.233 0.775 10 0 BCAERN CCOc1cc(NC(=O)CO)ccc1O ZINC000039099762 343383511 /nfs/dbraw/zinc/38/35/11/343383511.db2.gz JYTORTMSTFBNEG-UHFFFAOYSA-N 0 0 211.217 0.722 10 0 BCAERN CCOc1nc2[nH]c(=O)[nH]c(=O)c2s1 ZINC000039099988 343383685 /nfs/dbraw/zinc/38/36/85/343383685.db2.gz XNJWSXJUODMKCP-UHFFFAOYSA-N 0 0 213.218 0.484 10 0 BCAERN Cc1csc(=O)n1Cc1nnnn1C(C)C ZINC000113774560 136323008 /nfs/dbraw/zinc/32/30/08/136323008.db2.gz MJCOOMGUABBLOS-UHFFFAOYSA-N 0 0 239.304 0.834 10 0 BCAERN C[C@H]1NCN(NCCO)c2cc(N)sc21 ZINC000039110922 343385379 /nfs/dbraw/zinc/38/53/79/343385379.db2.gz IMMIXXUCDHRPHI-ZCFIWIBFSA-N 0 0 228.321 0.255 10 0 BCAERN CN(C)c1ccc2[nH]c(=O)oc(=O)c2c1 ZINC000039271608 343388033 /nfs/dbraw/zinc/38/80/33/343388033.db2.gz AXWIAWCOIXYGJJ-UHFFFAOYSA-N 0 0 206.201 0.547 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040166699 343398028 /nfs/dbraw/zinc/39/80/28/343398028.db2.gz YNVKZWXOINQFRR-SSDOTTSWSA-N 0 0 233.289 0.822 10 0 BCAERN C[C@H](NC(=O)NC(C)(C)C)C(N)=S ZINC000040361077 343401186 /nfs/dbraw/zinc/40/11/86/343401186.db2.gz JRYVPEAJOBJHHY-YFKPBYRVSA-N 0 0 203.311 0.759 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@H]2CCC[C@H]21 ZINC000349368234 136343505 /nfs/dbraw/zinc/34/35/05/136343505.db2.gz NQJATUKZGUEYLU-HRDYMLBCSA-N 0 0 208.261 0.133 10 0 BCAERN CC(C)Oc1ccc(S(N)(=O)=O)cc1N ZINC000204776300 343430468 /nfs/dbraw/zinc/43/04/68/343430468.db2.gz UNZNLLIRZYWTEV-UHFFFAOYSA-N 0 0 230.289 0.703 10 0 BCAERN COC(=O)C(=O)N1C[C@@H](C)OC(C)(C)C1 ZINC000165475822 343435171 /nfs/dbraw/zinc/43/51/71/343435171.db2.gz CXHYHVXTYMOWRJ-SSDOTTSWSA-N 0 0 215.249 0.185 10 0 BCAERN COCCOCC(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000349348430 136342643 /nfs/dbraw/zinc/34/26/43/136342643.db2.gz MXVSKDWVKRJABH-UWVGGRQHSA-N 0 0 213.277 0.660 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1cscn1 ZINC000350269183 136357564 /nfs/dbraw/zinc/35/75/64/136357564.db2.gz QZTPIYZKJJCAMA-RKDXNWHRSA-N 0 0 214.290 0.071 10 0 BCAERN C[C@@H]1CN(C)CCN1C(=O)[C@]1(O)CCSC1 ZINC000335896380 136359038 /nfs/dbraw/zinc/35/90/38/136359038.db2.gz OCLZJNJGUTYVFU-KOLCDFICSA-N 0 0 244.360 0.017 10 0 BCAERN N[C@H]1CCCN1S(=O)(=O)c1cncc(F)c1 ZINC000044261446 343496751 /nfs/dbraw/zinc/49/67/51/343496751.db2.gz AHLRXNHIEUHYFW-SECBINFHSA-N 0 0 245.279 0.290 10 0 BCAERN CCCCC(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@@H]21 ZINC000202731486 343461969 /nfs/dbraw/zinc/46/19/69/343461969.db2.gz VMZIZPVLLXQYBP-JZSSXWJLSA-N 0 0 230.260 0.247 10 0 BCAERN CC[N@@H+]1CCC[C@H]1CN(C)C(=O)C(=O)[O-] ZINC000083889421 343505984 /nfs/dbraw/zinc/50/59/84/343505984.db2.gz RDKBVHOBWZAMOK-QMMMGPOBSA-N 0 0 214.265 0.014 10 0 BCAERN CS(=O)(=O)[C@@H]1CCCCCN1C(N)=O ZINC000616622533 343524373 /nfs/dbraw/zinc/52/43/73/343524373.db2.gz DMDXWDLWZDSBGL-SSDOTTSWSA-N 0 0 220.294 0.312 10 0 BCAERN CO[C@@H]1CCCCCN1S(C)(=O)=O ZINC000616624557 343525026 /nfs/dbraw/zinc/52/50/26/343525026.db2.gz SLHOAZQWSLHZLG-MRVPVSSYSA-N 0 0 207.295 0.795 10 0 BCAERN OCCN1CCCCC[C@H]1c1nc[nH]n1 ZINC000616625919 343526075 /nfs/dbraw/zinc/52/60/75/343526075.db2.gz YBTNJYKJMNDPLQ-VIFPVBQESA-N 0 0 210.281 0.714 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2c[nH]cn2)C1 ZINC000616631477 343527118 /nfs/dbraw/zinc/52/71/18/343527118.db2.gz ZXMMLQZEWGSAGQ-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cccnc1N ZINC000616638262 343528724 /nfs/dbraw/zinc/52/87/24/343528724.db2.gz HABCFNQCHVDPFO-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1CCO ZINC000616638278 343528810 /nfs/dbraw/zinc/52/88/10/343528810.db2.gz HPGFZNPVWMLBRF-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ncco2)C1 ZINC000616647470 343531049 /nfs/dbraw/zinc/53/10/49/343531049.db2.gz ZOGGZDMFXVOZIU-SSDOTTSWSA-N 0 0 232.261 0.008 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ncco1 ZINC000616659057 343532417 /nfs/dbraw/zinc/53/24/17/343532417.db2.gz YKULPTMUAITEEM-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN OCCN1CCOCC[C@H]1C(F)(F)F ZINC000616657902 343533587 /nfs/dbraw/zinc/53/35/87/343533587.db2.gz ZRGDBKXXLCBPHN-ZETCQYMHSA-N 0 0 213.199 0.632 10 0 BCAERN NS(=O)(=O)N=c1[nH]c2ccccc2[nH]1 ZINC000045817450 343534953 /nfs/dbraw/zinc/53/49/53/343534953.db2.gz NKQWCGUPZOXEBM-UHFFFAOYSA-N 0 0 212.234 0.178 10 0 BCAERN CS(=O)(=O)N1C[C@H](CO)Nc2ccccc21 ZINC000616690136 343540971 /nfs/dbraw/zinc/54/09/71/343540971.db2.gz BRRGQUZUQJYQBS-MRVPVSSYSA-N 0 0 242.300 0.239 10 0 BCAERN COC(=O)C[C@@H]1CNc2nc(N)nc(Cl)c21 ZINC000165144724 343548471 /nfs/dbraw/zinc/54/84/71/343548471.db2.gz ONLGIYYYGQCXCJ-SCSAIBSYSA-N 0 0 242.666 0.784 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1C[C@H](O)[C@H]1n1cccn1 ZINC000616769066 343563448 /nfs/dbraw/zinc/56/34/48/343563448.db2.gz XLQABUHNUQZKRA-UTLUCORTSA-N 0 0 237.303 0.720 10 0 BCAERN C[C@H]([NH2+][C@H]1CCOC[C@@H]1O)c1ccccn1 ZINC000624236975 343583680 /nfs/dbraw/zinc/58/36/80/343583680.db2.gz NLQJKUJMZDBQFV-DLOVCJGASA-N 0 0 222.288 0.882 10 0 BCAERN CC(C)CC(=O)N=S1(=O)CCNCC1 ZINC000712137830 537783965 /nfs/dbraw/zinc/78/39/65/537783965.db2.gz RHXAHVUIKRGFRK-UHFFFAOYSA-N 0 0 218.322 0.630 10 0 BCAERN C[C@H](c1nnc(Cl)o1)S(C)(=O)=O ZINC000157783301 343593790 /nfs/dbraw/zinc/59/37/90/343593790.db2.gz HQTZKKDQUIKYQQ-GSVOUGTGSA-N 0 0 210.642 0.829 10 0 BCAERN Cc1cccnc1NCCS(C)(=O)=O ZINC000051040966 343622110 /nfs/dbraw/zinc/62/21/10/343622110.db2.gz YHPRITZJUJLHOR-UHFFFAOYSA-N 0 0 214.290 0.847 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@@H](C)C(C)C)C1 ZINC000189719894 537791569 /nfs/dbraw/zinc/79/15/69/537791569.db2.gz YVLQPYWYFQGIHO-QMMMGPOBSA-N 0 0 227.308 0.561 10 0 BCAERN CC(C)(C)C(=O)CN1CCCS1(=O)=O ZINC000050130720 343609927 /nfs/dbraw/zinc/60/99/27/343609927.db2.gz JCVBUJMDLPJMPB-UHFFFAOYSA-N 0 0 219.306 0.637 10 0 BCAERN NNc1snnc1COC1CCC1 ZINC000051148017 343622930 /nfs/dbraw/zinc/62/29/30/343622930.db2.gz YVJPANOVJZIZNI-UHFFFAOYSA-N 0 0 200.267 0.893 10 0 BCAERN C[NH+](C)CCNc1nc(CC(=O)[O-])cs1 ZINC000087665140 343657088 /nfs/dbraw/zinc/65/70/88/343657088.db2.gz YVHGGGSZUNAZAL-UHFFFAOYSA-N 0 0 229.305 0.744 10 0 BCAERN COC(=O)[C@@]1(N)CCN(C)c2ccccc21 ZINC000145248675 343696850 /nfs/dbraw/zinc/69/68/50/343696850.db2.gz ZHEOCOZPOMISOA-GFCCVEGCSA-N 0 0 220.272 0.854 10 0 BCAERN Cc1nccn1C[C@]([NH3+])(C(=O)[O-])C1CC1 ZINC000068943101 537804236 /nfs/dbraw/zinc/80/42/36/537804236.db2.gz MWKCYIBOODEZPK-SNVBAGLBSA-N 0 0 209.249 0.384 10 0 BCAERN CN(C)NS(=O)(=O)c1cccnc1Cl ZINC000214939759 349837443 /nfs/dbraw/zinc/83/74/43/349837443.db2.gz NSNSUILULCDQMR-UHFFFAOYSA-N 0 0 235.696 0.490 10 0 BCAERN [NH3+][C@H](CN1CCc2sccc2C1)C(=O)[O-] ZINC000043699920 343703811 /nfs/dbraw/zinc/70/38/11/343703811.db2.gz WRMBSIQXCWJZJC-MRVPVSSYSA-N 0 0 226.301 0.518 10 0 BCAERN CCCCC(=O)N1CCO[C@H](CO)C1 ZINC000088093229 343704725 /nfs/dbraw/zinc/70/47/25/343704725.db2.gz LLPCVZDCLNFWQC-VIFPVBQESA-N 0 0 201.266 0.396 10 0 BCAERN CC[C@@H](C)Cn1c(=O)c(N)cn(C)c1=O ZINC000082614673 537808903 /nfs/dbraw/zinc/80/89/03/537808903.db2.gz DGDBKQUUWAAHKP-SSDOTTSWSA-N 0 0 211.265 0.175 10 0 BCAERN CN(C)CC(=O)Nc1nccnc1Cl ZINC000234243948 343747924 /nfs/dbraw/zinc/74/79/24/343747924.db2.gz YBABZKFQBATDCA-UHFFFAOYSA-N 0 0 214.656 0.630 10 0 BCAERN CC(=O)c1cnn(Cc2cnn(C)c2)c1 ZINC000054716101 343750124 /nfs/dbraw/zinc/75/01/24/343750124.db2.gz SDYRFRFHZVCLOK-UHFFFAOYSA-N 0 0 204.233 0.868 10 0 BCAERN Nc1cn(Cc2ccccc2)c(=O)[nH]c1=O ZINC000082614616 537809229 /nfs/dbraw/zinc/80/92/29/537809229.db2.gz IBMUDMZTPWATGN-UHFFFAOYSA-N 0 0 217.228 0.167 10 0 BCAERN CNC(=O)[C@H](NC(=O)C[C@@H]1CCCO1)C(C)C ZINC000178720648 346963901 /nfs/dbraw/zinc/96/39/01/346963901.db2.gz GCDPZUYJAFPUEL-GXSJLCMTSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@@]1(C)CCOC1 ZINC000343951409 343754807 /nfs/dbraw/zinc/75/48/07/343754807.db2.gz LGVVGIPEQAYAEL-QXEWZRGKSA-N 0 0 228.292 0.642 10 0 BCAERN CC(C)(NC(=O)c1cn[nH]c1)C(N)=S ZINC000062777555 346964530 /nfs/dbraw/zinc/96/45/30/346964530.db2.gz XVDWRMMQJQSCTN-UHFFFAOYSA-N 0 0 212.278 0.204 10 0 BCAERN COc1cc(C)nc(N2CC=CCN2)n1 ZINC000624417286 343780887 /nfs/dbraw/zinc/78/08/87/343780887.db2.gz HVCXWDHYPOLBNU-UHFFFAOYSA-N 0 0 206.249 0.674 10 0 BCAERN CNCC(F)(F)CN1CCN(C)CC1 ZINC000238323592 537818207 /nfs/dbraw/zinc/81/82/07/537818207.db2.gz SKEJUROTDAOMOC-UHFFFAOYSA-N 0 0 207.268 0.089 10 0 BCAERN Cn1cc([C@H](O)C(N)=O)c(C(C)(C)C)n1 ZINC000128599355 349874780 /nfs/dbraw/zinc/87/47/80/349874780.db2.gz BGKMSHDZQVRKHO-ZETCQYMHSA-N 0 0 211.265 0.236 10 0 BCAERN CC(C)COCn1cc(N)c(C(N)=O)n1 ZINC000714547235 537822734 /nfs/dbraw/zinc/82/27/34/537822734.db2.gz OXLYGSBIEWKYRM-UHFFFAOYSA-N 0 0 212.253 0.194 10 0 BCAERN Nc1nn(CCOCCO)cc1Cl ZINC000069759770 537832115 /nfs/dbraw/zinc/83/21/15/537832115.db2.gz UFPWMKIANHJTAG-UHFFFAOYSA-N 0 0 205.645 0.128 10 0 BCAERN OC[C@@H](O)CSCc1cncs1 ZINC000156989307 343889078 /nfs/dbraw/zinc/88/90/78/343889078.db2.gz HFGDDJXKUIEFRG-ZCFIWIBFSA-N 0 0 205.304 0.730 10 0 BCAERN Cc1nccc(C(=O)NC[C@H]2CCC[C@H]2O)n1 ZINC000396446851 347008516 /nfs/dbraw/zinc/00/85/16/347008516.db2.gz QGAWOKNCYATREL-MWLCHTKSSA-N 0 0 235.287 0.676 10 0 BCAERN Cc1[nH]nc(NC(=O)[C@@H]2CNC(=O)C2)c1C ZINC000157078853 343910244 /nfs/dbraw/zinc/91/02/44/343910244.db2.gz VOOGMMGUCZLRTH-ZETCQYMHSA-N 0 0 222.248 0.101 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000678354104 488246159 /nfs/dbraw/zinc/24/61/59/488246159.db2.gz FFNDLWWTHZMIPY-MMWGEVLESA-N 0 0 227.304 0.831 10 0 BCAERN CCNS(=O)(=O)c1ccc(N)c(C)c1 ZINC000070006621 343946000 /nfs/dbraw/zinc/94/60/00/343946000.db2.gz CVIODPNFRNBKRY-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN O=C(N[C@H]1CCCSC1)C1COC1 ZINC000135097937 343934337 /nfs/dbraw/zinc/93/43/37/343934337.db2.gz MYEOQAMOVADLDC-QMMMGPOBSA-N 0 0 201.291 0.645 10 0 BCAERN CC1(C)CN(C(=O)CC(N)=S)CCO1 ZINC000036232628 343972824 /nfs/dbraw/zinc/97/28/24/343972824.db2.gz HOAIKIZMHBEDGK-UHFFFAOYSA-N 0 0 216.306 0.300 10 0 BCAERN O=C(c1nnc(Cl)s1)N1CC[C@H](CO)C1 ZINC000165770164 343974514 /nfs/dbraw/zinc/97/45/14/343974514.db2.gz NMTFSSXMBUNXMV-YFKPBYRVSA-N 0 0 247.707 0.646 10 0 BCAERN C[C@H]([NH3+])C(=O)N1[C@H](C(=O)[O-])C[C@H]2CCC[C@@H]21 ZINC000097973780 344041967 /nfs/dbraw/zinc/04/19/67/344041967.db2.gz LFRBCLJVMRACEC-KZVJFYERSA-N 0 0 226.276 0.188 10 0 BCAERN Cc1nc(CS(N)(=O)=O)sc1[C@H](C)O ZINC000127218980 344042184 /nfs/dbraw/zinc/04/21/84/344042184.db2.gz ZXGHXSDIZQUELH-YFKPBYRVSA-N 0 0 236.318 0.293 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@@H]1CN ZINC000235290962 343949476 /nfs/dbraw/zinc/94/94/76/343949476.db2.gz XTMSRSOVHLYNSH-IWSPIJDZSA-N 0 0 200.282 0.519 10 0 BCAERN CC(C)(C)NS(=O)(=O)N1CCCC1 ZINC000070225508 343949638 /nfs/dbraw/zinc/94/96/38/343949638.db2.gz LDCULXXZNKMLMV-UHFFFAOYSA-N 0 0 206.311 0.715 10 0 BCAERN O=C(N[C@@H]1CCC12CCCC2)[C@H]1CNC(=O)C1 ZINC000335878153 344045694 /nfs/dbraw/zinc/04/56/94/344045694.db2.gz ZQDLYYQYEVIKPE-NXEZZACHSA-N 0 0 236.315 0.962 10 0 BCAERN O=Cc1ccc(N2CCNC(=O)CC2)s1 ZINC000070609431 343952876 /nfs/dbraw/zinc/95/28/76/343952876.db2.gz RHGDRDJJMBNMGD-UHFFFAOYSA-N 0 0 224.285 0.887 10 0 BCAERN CN1CCSC[C@H]1c1noc(=NN)[n-]1 ZINC000234364744 343954369 /nfs/dbraw/zinc/95/43/69/343954369.db2.gz CQOWUELJRUBWGQ-YFKPBYRVSA-N 0 0 215.282 0.075 10 0 BCAERN CN1CCSC[C@H]1c1noc(N)n1 ZINC000234364720 343954380 /nfs/dbraw/zinc/95/43/80/343954380.db2.gz HMWYCFHASQXPCQ-YFKPBYRVSA-N 0 0 200.267 0.372 10 0 BCAERN O=C([O-])C[C@]1([NH+]2CCOCC2)CCSC1 ZINC000070821355 343956361 /nfs/dbraw/zinc/95/63/61/343956361.db2.gz GGEPJYIADFZQBA-SNVBAGLBSA-N 0 0 231.317 0.669 10 0 BCAERN CNS(=O)(=O)Nc1cc(Cl)ncn1 ZINC000234391494 343963518 /nfs/dbraw/zinc/96/35/18/343963518.db2.gz CFBZYTHPARQFPP-UHFFFAOYSA-N 0 0 222.657 0.006 10 0 BCAERN CC(C)[C@H](NN)[C@@H]1CCCCS1(=O)=O ZINC000126822004 344115929 /nfs/dbraw/zinc/11/59/29/344115929.db2.gz WZDXYAZYXUFNGX-IUCAKERBSA-N 0 0 220.338 0.442 10 0 BCAERN CC(C)(C)c1nc([C@H](O)C(N)=O)cs1 ZINC000126768066 344096375 /nfs/dbraw/zinc/09/63/75/344096375.db2.gz PSUKCWKHLUMZPL-LURJTMIESA-N 0 0 214.290 0.959 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2nc(C(=O)[O-])co2)C1 ZINC000165872280 344170251 /nfs/dbraw/zinc/17/02/51/344170251.db2.gz SAQPOPCRJHKJHR-ZCFIWIBFSA-N 0 0 211.221 0.489 10 0 BCAERN C[Si](C)(C)CCOCn1ncnn1 ZINC000215250294 344121442 /nfs/dbraw/zinc/12/14/42/344121442.db2.gz XZTDRAMTKWTVBH-UHFFFAOYSA-N 0 0 200.318 0.985 10 0 BCAERN COC(=O)C(C)(C)[C@@H]1CCC(=O)CO1 ZINC000215621492 344130382 /nfs/dbraw/zinc/13/03/82/344130382.db2.gz QASAFFOTOSOSFE-QMMMGPOBSA-N 0 0 200.234 0.934 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CCCOC2 ZINC000234594524 344154821 /nfs/dbraw/zinc/15/48/21/344154821.db2.gz PYHQDBVXNJQBIH-SFYZADRCSA-N 0 0 206.625 0.674 10 0 BCAERN O=C([O-])[C@@H]1C[N@@H+]([C@@H]2CC[C@H]3C[C@H]32)CCO1 ZINC000107212516 344162499 /nfs/dbraw/zinc/16/24/99/344162499.db2.gz HDKRXAGFDMGYEJ-JLIMGVALSA-N 0 0 211.261 0.570 10 0 BCAERN CNC(=O)c1cc(-n2cncn2)cc(C)c1N ZINC000217875211 344209310 /nfs/dbraw/zinc/20/93/10/344209310.db2.gz XNGSYGWIVAIWMB-UHFFFAOYSA-N 0 0 231.259 0.518 10 0 BCAERN CCSCCN1CCO[C@H](CO)C1 ZINC000129633167 344215170 /nfs/dbraw/zinc/21/51/70/344215170.db2.gz LYTHDDRDJUKLQT-VIFPVBQESA-N 0 0 205.323 0.433 10 0 BCAERN C/C=C/C(=O)NC1CCS(=O)CC1 ZINC000135361398 344228351 /nfs/dbraw/zinc/22/83/51/344228351.db2.gz XCSPBFXEMVOYOF-NSCUHMNNSA-N 0 0 201.291 0.590 10 0 BCAERN CO[C@@H]1CCCC[C@@]12NC(=S)NC2=O ZINC000234770532 344252490 /nfs/dbraw/zinc/25/24/90/344252490.db2.gz KBNPYJLUEIJYJF-HZGVNTEJSA-N 0 0 214.290 0.730 10 0 BCAERN C/C(=C\C(=O)[O-])C[N@@H+]1CCC[C@@](C)(O)C1 ZINC000135396168 344254626 /nfs/dbraw/zinc/25/46/26/344254626.db2.gz UAULUCYXJDPGQU-OALRPVAKSA-N 0 0 213.277 0.864 10 0 BCAERN CC(C)NC(=O)Cn1ccsc1=O ZINC000127376668 344258525 /nfs/dbraw/zinc/25/85/25/344258525.db2.gz FLWXJRVAYUEHPJ-UHFFFAOYSA-N 0 0 200.263 0.434 10 0 BCAERN COC1CC(O)(c2cnc(N)s2)C1 ZINC000234805103 344268789 /nfs/dbraw/zinc/26/87/89/344268789.db2.gz IGFWRTXGARINJJ-UHFFFAOYSA-N 0 0 200.263 0.722 10 0 BCAERN NC(=O)CNC(=O)c1cc(F)cnc1Cl ZINC000220395628 344274651 /nfs/dbraw/zinc/27/46/51/344274651.db2.gz XALARWBULYSNNX-UHFFFAOYSA-N 0 0 231.614 0.089 10 0 BCAERN C[C@@]1(c2ccnc(Cl)c2)NC(=O)COC1=O ZINC000219349462 344275165 /nfs/dbraw/zinc/27/51/65/344275165.db2.gz ZZBGXYNTLIKPHE-JTQLQIEISA-N 0 0 240.646 0.623 10 0 BCAERN COC(=O)c1ccc(N)cc1S(C)(=O)=O ZINC000219394091 344275719 /nfs/dbraw/zinc/27/57/19/344275719.db2.gz WARVTIRNXJHRIC-UHFFFAOYSA-N 0 0 229.257 0.459 10 0 BCAERN CCN1CCO[C@H](CNc2ccncc2F)C1 ZINC000641360659 362376313 /nfs/dbraw/zinc/37/63/13/362376313.db2.gz QHVRZDITPUTLLJ-SNVBAGLBSA-N 0 0 239.294 0.775 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](Oc2ccccc2)C[NH2+]1 ZINC000034226360 344321555 /nfs/dbraw/zinc/32/15/55/344321555.db2.gz RWSHAZYNUOFZMI-NXEZZACHSA-N 0 0 207.229 0.881 10 0 BCAERN Cn1nnnc1N[C@H]1CCc2cc(N)ccc21 ZINC000094093031 344326012 /nfs/dbraw/zinc/32/60/12/344326012.db2.gz CJQOGVSCTRFDGP-JTQLQIEISA-N 0 0 230.275 0.892 10 0 BCAERN CSC[C@H](C)C(=O)N[C@H]1CCOC[C@H]1O ZINC000600593855 344333581 /nfs/dbraw/zinc/33/35/81/344333581.db2.gz UXNBWSPDYZHOBL-XHNCKOQMSA-N 0 0 233.333 0.252 10 0 BCAERN Nc1cncnc1NC[C@@H](O)C(F)F ZINC000236389947 344366949 /nfs/dbraw/zinc/36/69/49/344366949.db2.gz UDOHVNMJWWSTPR-RXMQYKEDSA-N 0 0 204.180 0.097 10 0 BCAERN Cc1csc([N-]S(=O)(=O)CC[NH3+])n1 ZINC000011570307 344375823 /nfs/dbraw/zinc/37/58/23/344375823.db2.gz OAJWIYOOCBORGR-UHFFFAOYSA-N 0 0 221.307 0.152 10 0 BCAERN CNC(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000096812170 344381929 /nfs/dbraw/zinc/38/19/29/344381929.db2.gz AGBCGRVZEBKTIW-SSDOTTSWSA-N 0 0 200.238 0.211 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@@H](C)CC=O ZINC000037627330 344405019 /nfs/dbraw/zinc/40/50/19/344405019.db2.gz GOVWEZNPUNFOSA-QMMMGPOBSA-N 0 0 230.260 0.954 10 0 BCAERN O=C(NCCCOCCO)C(F)(F)F ZINC000227551726 344503163 /nfs/dbraw/zinc/50/31/63/344503163.db2.gz LMGZSCKYBGAGGS-UHFFFAOYSA-N 0 0 215.171 0.064 10 0 BCAERN CO[C@H](CSC[C@@H](O)CO)C1CC1 ZINC000400250941 344448357 /nfs/dbraw/zinc/44/83/57/344448357.db2.gz BZJICWLKTMDLID-DTWKUNHWSA-N 0 0 206.307 0.498 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)NCC(C)C ZINC000153728302 537845858 /nfs/dbraw/zinc/84/58/58/537845858.db2.gz RAGPYYVNPUMUEM-SECBINFHSA-N 0 0 227.308 0.562 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)[C@@H](O)C1 ZINC000230265885 344476572 /nfs/dbraw/zinc/47/65/72/344476572.db2.gz HWXWZYBHIYIZCY-HLTSFMKQSA-N 0 0 201.266 0.552 10 0 BCAERN [NH3+][C@@H]1CC[C@@H]2CN(C(=O)c3ncccc3O)C[C@H]12 ZINC000381171991 344482297 /nfs/dbraw/zinc/48/22/97/344482297.db2.gz LOGZLGRFKMLNSE-KXUCPTDWSA-N 0 0 247.298 0.597 10 0 BCAERN N#Cc1cnccc1NC[C@H]1CCC[C@H]1O ZINC000381477239 344511062 /nfs/dbraw/zinc/51/10/62/344511062.db2.gz ABXIXZWPUAXIMF-BXKDBHETSA-N 0 0 217.272 0.948 10 0 BCAERN CC[C@@H](C)[C@H](C)NC(=O)[C@H]1COCCN1 ZINC000381556804 344520167 /nfs/dbraw/zinc/52/01/67/344520167.db2.gz PJFBFHCRAYPBIS-KXUCPTDWSA-N 0 0 214.309 0.526 10 0 BCAERN Cn1ncc2c1ncnc2N[C@@H]1C[C@H]1CO ZINC000381594840 344525084 /nfs/dbraw/zinc/52/50/84/344525084.db2.gz LDGTULWSTXQFAD-POYBYMJQSA-N 0 0 219.248 0.156 10 0 BCAERN COC(=O)/C=C/N1CCC[C@@](C)(O)CC1 ZINC000230357829 344537185 /nfs/dbraw/zinc/53/71/85/344537185.db2.gz APSWLWGOABHGJH-SOZJPDODSA-N 0 0 213.277 0.910 10 0 BCAERN OC[C@@H](O)CSc1cc(C2CC2)ncn1 ZINC000641419483 362405829 /nfs/dbraw/zinc/40/58/29/362405829.db2.gz VROQCSLXOQVMIH-MRVPVSSYSA-N 0 0 226.301 0.799 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1CCNC(=O)C1 ZINC000119785939 344547411 /nfs/dbraw/zinc/54/74/11/344547411.db2.gz WOKGLVBJAFCCBG-IUCAKERBSA-N 0 0 212.293 0.673 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCCCC1CC1 ZINC000382010001 347057280 /nfs/dbraw/zinc/05/72/80/347057280.db2.gz MCYBCHOSJWJQBJ-KOLCDFICSA-N 0 0 226.320 0.670 10 0 BCAERN CNC(=O)[C@H]1CC[C@H](C(=O)OC(C)(C)C)NC1 ZINC000675056209 537848260 /nfs/dbraw/zinc/84/82/60/537848260.db2.gz LSJRTQSZVVWHLJ-DTWKUNHWSA-N 0 0 242.319 0.442 10 0 BCAERN CCOC(=O)Cc1nc(C#N)ccc1N ZINC000396055932 344589549 /nfs/dbraw/zinc/58/95/49/344589549.db2.gz LAGHBXHPSIDWLU-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COC(=O)c1cc(F)cc(CO)c1C#N ZINC000396141768 344615895 /nfs/dbraw/zinc/61/58/95/344615895.db2.gz GGFRFNIWEMZOQP-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN Cc1c(F)c([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000396098615 344602308 /nfs/dbraw/zinc/60/23/08/344602308.db2.gz BDMNNGGGKTVYNK-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN Cc1cc(F)cc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000396102127 344602816 /nfs/dbraw/zinc/60/28/16/344602816.db2.gz IAVNGNNXSWTXRL-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN [NH3+][C@@H]1CN(C[C@@H]2CCCCS2)C1=O ZINC000227627701 344680177 /nfs/dbraw/zinc/68/01/77/344680177.db2.gz XUIVIEBAULSUOO-JGVFFNPUSA-N 0 0 200.307 0.442 10 0 BCAERN [NH3+][C@@H]1CN(C[C@H]2CCCCS2)C1=O ZINC000227627711 344680239 /nfs/dbraw/zinc/68/02/39/344680239.db2.gz XUIVIEBAULSUOO-HTQZYQBOSA-N 0 0 200.307 0.442 10 0 BCAERN C[C@@H]1C[C@@](CC(=O)[O-])(N(C)C)C[N@@H+]1C ZINC000127787853 344652000 /nfs/dbraw/zinc/65/20/00/344652000.db2.gz KAKLTZNQTPGUEP-SCZZXKLOSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H](NC(=O)c1ccc(N)nc1)[C@@H]1CCCO1 ZINC000050212353 344657509 /nfs/dbraw/zinc/65/75/09/344657509.db2.gz JEXWFHLLPFGHRE-SCZZXKLOSA-N 0 0 235.287 0.961 10 0 BCAERN CCOC(=O)Cc1ccc(N)c(C#N)c1N ZINC000396147031 344620475 /nfs/dbraw/zinc/62/04/75/344620475.db2.gz DPCDNENTMBZYDS-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1ccc(N)c(N)c1C#N ZINC000396148692 344622560 /nfs/dbraw/zinc/62/25/60/344622560.db2.gz HIKIUZPGGYSZEY-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)Cc1c(N)ccc(N)c1C#N ZINC000396148725 344622607 /nfs/dbraw/zinc/62/26/07/344622607.db2.gz HPZKBZBIMMYTPT-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN COC(=O)c1cc(F)c(CO)c(C#N)c1 ZINC000396148471 344622644 /nfs/dbraw/zinc/62/26/44/344622644.db2.gz ZZHXKQHHMLIIAM-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)Cc1cc(N)cc(N)c1C#N ZINC000396149391 344622778 /nfs/dbraw/zinc/62/27/78/344622778.db2.gz ISJQOSPTQKZGDY-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN CCOC(=O)Cc1cc(C#N)cc(N)c1N ZINC000396149379 344623043 /nfs/dbraw/zinc/62/30/43/344623043.db2.gz IQHDKAGJOVCYCR-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1ccc(O)c(C=O)c1C#N ZINC000396154304 344626190 /nfs/dbraw/zinc/62/61/90/344626190.db2.gz DEKFWPAXPFKCAZ-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN COC(=O)Cc1ccc(C=O)c(C#N)c1O ZINC000396154402 344626573 /nfs/dbraw/zinc/62/65/73/344626573.db2.gz DSBXNIPQUPDGNS-UHFFFAOYSA-N 0 0 219.196 0.792 10 0 BCAERN COC(=O)Cc1cc(CO)c(F)cc1C#N ZINC000396155255 344626980 /nfs/dbraw/zinc/62/69/80/344626980.db2.gz GQHLXPICODFJDZ-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1cc(C#N)c(N)cc1N ZINC000396155838 344627280 /nfs/dbraw/zinc/62/72/80/344627280.db2.gz QVVYHVADYVPXSY-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1ccc(F)c(C#N)c1CO ZINC000396158902 344631845 /nfs/dbraw/zinc/63/18/45/344631845.db2.gz WHBRLTBJENVMGI-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1cc(N)c(C#N)c(N)c1 ZINC000396158775 344632106 /nfs/dbraw/zinc/63/21/06/344632106.db2.gz VWTCHSYQLDHLHI-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1cc(N)c(C#N)c(N)c1 ZINC000396159562 344633146 /nfs/dbraw/zinc/63/31/46/344633146.db2.gz WRRUHUJJRYCLPQ-UHFFFAOYSA-N 0 0 205.217 0.438 10 0 BCAERN Cc1c([C@H]2NCCc3nc[nH]c32)cnn1C ZINC000400406974 537853842 /nfs/dbraw/zinc/85/38/42/537853842.db2.gz WMIUBCZXMASHMF-SNVBAGLBSA-N 0 0 217.276 0.687 10 0 BCAERN O=C1CCN(C[C@H]2CCS(=O)(=O)C2)CC1 ZINC000050602352 344722000 /nfs/dbraw/zinc/72/20/00/344722000.db2.gz UOWCHDXJUZANSX-SECBINFHSA-N 0 0 231.317 0.086 10 0 BCAERN Cc1nc([C@@H](O)c2cnnn2C)cs1 ZINC000128057012 344727875 /nfs/dbraw/zinc/72/78/75/344727875.db2.gz GXKWOYWASZQZOZ-MRVPVSSYSA-N 0 0 210.262 0.662 10 0 BCAERN Cc1ccncc1[C@H]1CC[NH2+][C@H]1C(=O)[O-] ZINC000135565995 344751874 /nfs/dbraw/zinc/75/18/74/344751874.db2.gz XGGLJSJOELTJTO-PSASIEDQSA-N 0 0 206.245 0.920 10 0 BCAERN CCOc1ccccc1OCCS(N)(=O)=O ZINC000070048353 537855143 /nfs/dbraw/zinc/85/51/43/537855143.db2.gz BTQPCVLIPRNQRZ-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN CCN(CC(N)=O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300069496 344700302 /nfs/dbraw/zinc/70/03/02/344700302.db2.gz BQJPHBFDNBSSCS-AYMMMOKOSA-N 0 0 210.277 0.366 10 0 BCAERN Cc1cn(CC(O)O)c(=O)c2occc21 ZINC000115626721 344712891 /nfs/dbraw/zinc/71/28/91/344712891.db2.gz LYFRJLMRIRGLSA-UHFFFAOYSA-N 0 0 209.201 0.214 10 0 BCAERN CCS(=O)(=O)N1CCC(C(N)=S)CC1 ZINC000033465849 344758271 /nfs/dbraw/zinc/75/82/71/344758271.db2.gz GQQMPCWCEOETCZ-UHFFFAOYSA-N 0 0 236.362 0.334 10 0 BCAERN Cn1c2ccc(C[C@@H]([NH3+])C(=O)[O-])cc2oc1=O ZINC000082331759 344769427 /nfs/dbraw/zinc/76/94/27/344769427.db2.gz QFBHHJZKYHJPAU-SSDOTTSWSA-N 0 0 236.227 0.086 10 0 BCAERN CSC1(CN2CNCC2=O)CCC1 ZINC000235059412 344754377 /nfs/dbraw/zinc/75/43/77/344754377.db2.gz MMRJSDFMVZFIOQ-UHFFFAOYSA-N 0 0 200.307 0.661 10 0 BCAERN Cc1nnsc1[C@@H]1NCCc2nc[nH]c21 ZINC000400544872 537858109 /nfs/dbraw/zinc/85/81/09/537858109.db2.gz YUFMMSPNMYINFU-MRVPVSSYSA-N 0 0 221.289 0.805 10 0 BCAERN Cc1nc(Cl)cc(=O)n1CC(=O)N(C)C ZINC000166219231 344802727 /nfs/dbraw/zinc/80/27/27/344802727.db2.gz JHGVYYNSJZWEJO-UHFFFAOYSA-N 0 0 229.667 0.293 10 0 BCAERN COC(=O)[C@@H](N)[C@@H](C)n1cc(C)nc1C ZINC000715106997 537863225 /nfs/dbraw/zinc/86/32/25/537863225.db2.gz HXAVFSCBHJMPSW-APPZFPTMSA-N 0 0 211.265 0.561 10 0 BCAERN Cc1ccc(NC(=O)Cn2cc(N)cn2)nc1 ZINC000035321089 178730472 /nfs/dbraw/zinc/73/04/72/178730472.db2.gz UNPYTVZZUADUOD-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN C[C@H](CO)Cn1cnc(Cl)cc1=O ZINC000166244824 344821058 /nfs/dbraw/zinc/82/10/58/344821058.db2.gz GHWAZQRATDNEFE-LURJTMIESA-N 0 0 202.641 0.525 10 0 BCAERN C[C@@H](CO)Cn1cnc(Cl)cc1=O ZINC000166244940 344820640 /nfs/dbraw/zinc/82/06/40/344820640.db2.gz GHWAZQRATDNEFE-ZCFIWIBFSA-N 0 0 202.641 0.525 10 0 BCAERN CS[C@@H]1CCCC[C@H]1NC(=S)NN ZINC000235176461 344835029 /nfs/dbraw/zinc/83/50/29/344835029.db2.gz WKRKFKUCEXXBNQ-RNFRBKRXSA-N 0 0 219.379 0.998 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CC1(C)C)C(N)=S ZINC000235191983 344841720 /nfs/dbraw/zinc/84/17/20/344841720.db2.gz FGKWKUUSAVNURD-PHDIDXHHSA-N 0 0 200.307 0.823 10 0 BCAERN COC(=O)[C@](C)(N)Cn1cc(C)nc1C ZINC000715150656 537865212 /nfs/dbraw/zinc/86/52/12/537865212.db2.gz KHTKCNRSJPRRRH-SNVBAGLBSA-N 0 0 211.265 0.390 10 0 BCAERN O=c1[nH]cnc2cc(N3CCOCC3)c(F)cc12 ZINC000118862536 344829744 /nfs/dbraw/zinc/82/97/44/344829744.db2.gz LJNDHTHDFQHTRE-UHFFFAOYSA-N 0 0 249.245 0.899 10 0 BCAERN Cc1cc(N)nn1[C@H](C)C(=O)NC(C)C ZINC000300929225 537867943 /nfs/dbraw/zinc/86/79/43/537867943.db2.gz VQZNFUQJXUYNEQ-MRVPVSSYSA-N 0 0 210.281 0.859 10 0 BCAERN Cc1cc(N)nn1CC(=O)N(C)C1CC1 ZINC000300931327 537868491 /nfs/dbraw/zinc/86/84/91/537868491.db2.gz WCDMVFOHAHTYEM-UHFFFAOYSA-N 0 0 208.265 0.395 10 0 BCAERN O=c1ccn(C[C@@H]2CCOC2)c(=S)[nH]1 ZINC000061148313 344869306 /nfs/dbraw/zinc/86/93/06/344869306.db2.gz HKKNFLHBWNDCTP-ZETCQYMHSA-N 0 0 212.274 0.942 10 0 BCAERN COC(=O)c1cnc(CC2CC2)[nH]c1=O ZINC000300907338 537868585 /nfs/dbraw/zinc/86/85/85/537868585.db2.gz OHLFYHZQMLALGR-UHFFFAOYSA-N 0 0 208.217 0.921 10 0 BCAERN Cc1cc(C(=O)[O-])cc(N[C@@H](C)CO)[nH+]1 ZINC000166407339 344888579 /nfs/dbraw/zinc/88/85/79/344888579.db2.gz SXPQBKIQKQJRBS-ZETCQYMHSA-N 0 0 210.233 0.881 10 0 BCAERN NS(=O)(=O)C[C@H]1OCCc2ccccc21 ZINC000070561921 537871052 /nfs/dbraw/zinc/87/10/52/537871052.db2.gz KWMCBGPEVDTBGA-SNVBAGLBSA-N 0 0 227.285 0.589 10 0 BCAERN C[C@@H]1C[C@@H](C(F)(F)F)n2nnnc2N1 ZINC000235353467 344893536 /nfs/dbraw/zinc/89/35/36/344893536.db2.gz VJLQUXZFLLAUSO-DMTCNVIQSA-N 0 0 207.159 0.981 10 0 BCAERN [NH3+]Cc1ccncc1Sc1nc[nH]n1 ZINC000135794353 344893881 /nfs/dbraw/zinc/89/38/81/344893881.db2.gz XKMSUMASPJCIKP-UHFFFAOYSA-N 0 0 207.262 0.810 10 0 BCAERN CCS(=O)(=O)CCCn1nc(N)cc1C ZINC000300953165 537872286 /nfs/dbraw/zinc/87/22/86/537872286.db2.gz ZXELDFVGJWIGTG-UHFFFAOYSA-N 0 0 231.321 0.599 10 0 BCAERN Cc1cnc(CN2CN=NC2=S)cn1 ZINC000061321989 344908607 /nfs/dbraw/zinc/90/86/07/344908607.db2.gz KJFZAXGRNORSAK-UHFFFAOYSA-N 0 0 207.262 0.714 10 0 BCAERN C[C@H]1CC(=O)N(CC(F)(F)F)C(=O)N1 ZINC000166532792 344922576 /nfs/dbraw/zinc/92/25/76/344922576.db2.gz QXBCOCFHKGVDCL-BYPYZUCNSA-N 0 0 210.155 0.879 10 0 BCAERN C[C@@H]1CC(=O)N(CC(F)(F)F)C(=O)N1 ZINC000166532693 344922587 /nfs/dbraw/zinc/92/25/87/344922587.db2.gz QXBCOCFHKGVDCL-SCSAIBSYSA-N 0 0 210.155 0.879 10 0 BCAERN Cn1nc(Cl)n(CC(F)(F)F)c1=O ZINC000166581707 344933186 /nfs/dbraw/zinc/93/31/86/344933186.db2.gz HALWONMBVHXNRT-UHFFFAOYSA-N 0 0 215.562 0.798 10 0 BCAERN C[C@H](O)[C@@H]1CCN(c2cc(N)ns2)C1 ZINC000235542449 344937385 /nfs/dbraw/zinc/93/73/85/344937385.db2.gz UQIKRHQZHYQKBA-NKWVEPMBSA-N 0 0 213.306 0.932 10 0 BCAERN C[C@H](CN1C[C@@H](C)CC1=O)C(N)=S ZINC000062816780 347085863 /nfs/dbraw/zinc/08/58/63/347085863.db2.gz QRUGNTHUPWYKPK-NKWVEPMBSA-N 0 0 200.307 0.777 10 0 BCAERN COc1nc(Cl)nc(-n2cccn2)n1 ZINC000061515202 344955390 /nfs/dbraw/zinc/95/53/90/344955390.db2.gz PSMAKPGSDIPKIT-UHFFFAOYSA-N 0 0 211.612 0.719 10 0 BCAERN CCOc1nc(Cl)nc(-n2cncn2)n1 ZINC000061517467 344955583 /nfs/dbraw/zinc/95/55/83/344955583.db2.gz IHWKOYRFKPEGGU-UHFFFAOYSA-N 0 0 226.627 0.504 10 0 BCAERN Cc1ccnn1C[C@H]([NH2+]C1CC1)C(=O)[O-] ZINC000070687180 537877136 /nfs/dbraw/zinc/87/71/36/537877136.db2.gz FFERTBMCDKVCNG-VIFPVBQESA-N 0 0 209.249 0.397 10 0 BCAERN CC[NH2+][C@@](C)(Cn1ccc(C)n1)C(=O)[O-] ZINC000070686432 537877207 /nfs/dbraw/zinc/87/72/07/537877207.db2.gz WKNUNZOIWFEHIE-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CC[NH2+][C@@H](CCn1nccc1C)C(=O)[O-] ZINC000070687062 537878661 /nfs/dbraw/zinc/87/86/61/537878661.db2.gz UTWLVYNHMDTCKI-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CCCS(=O)(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000082416841 344948901 /nfs/dbraw/zinc/94/89/01/344948901.db2.gz FJMUPLKPUKYGTR-VIFPVBQESA-N 0 0 220.338 0.362 10 0 BCAERN C[C@H]1CCO[C@H]1C(=O)Cc1cn(C)nn1 ZINC000235591274 344950773 /nfs/dbraw/zinc/95/07/73/344950773.db2.gz ODQKVSWEJPJQBQ-OIBJUYFYSA-N 0 0 209.249 0.352 10 0 BCAERN C[C@@H]1COC[C@H](C)[C@H]1S(=O)(=O)N(C)C ZINC000247969985 344996385 /nfs/dbraw/zinc/99/63/85/344996385.db2.gz UJCWMROFSSCRIG-BRPSZJMVSA-N 0 0 221.322 0.549 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1Nc1ccncc1F ZINC000641557173 362498843 /nfs/dbraw/zinc/49/88/43/362498843.db2.gz ZKQPCTLWDQCXNB-VXNVDRBHSA-N 0 0 223.251 0.722 10 0 BCAERN CC(=O)NCCn1cnc2ccc(N)cc2c1=O ZINC000011848650 345030182 /nfs/dbraw/zinc/03/01/82/345030182.db2.gz BEPSNLRNNWTIPF-UHFFFAOYSA-N 0 0 246.270 0.115 10 0 BCAERN C[C@H](c1ccco1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000248081566 345032743 /nfs/dbraw/zinc/03/27/43/345032743.db2.gz PUDZUQVRAIRGOX-BDAKNGLRSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@@H](c1ccco1)N1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000248081569 345032779 /nfs/dbraw/zinc/03/27/79/345032779.db2.gz PUDZUQVRAIRGOX-IUCAKERBSA-N 0 0 224.260 0.699 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2cc(C3CC3)ncn2)C1 ZINC000641569621 362510602 /nfs/dbraw/zinc/51/06/02/362510602.db2.gz MPVKPMFFJHVPJU-WDEREUQCSA-N 0 0 249.314 0.940 10 0 BCAERN C[C@@]([NH3+])(C(=O)[O-])c1ccc(Cl)cn1 ZINC000238414560 345044029 /nfs/dbraw/zinc/04/40/29/345044029.db2.gz MIWKBBZNMUZXGX-QMMMGPOBSA-N 0 0 200.625 0.994 10 0 BCAERN CO[C@H](C(=O)N[C@@H]1CCC[C@@H](O)C1)C1CC1 ZINC000684261455 488281977 /nfs/dbraw/zinc/28/19/77/488281977.db2.gz YVJSEOIENCTGKO-MXWKQRLJSA-N 0 0 227.304 0.831 10 0 BCAERN CCOC(=O)c1noc(C(C)(C)CO)n1 ZINC000720862584 537887991 /nfs/dbraw/zinc/88/79/91/537887991.db2.gz OGTPWJZGWSEHFU-UHFFFAOYSA-N 0 0 214.221 0.516 10 0 BCAERN Cc1ccc(S(=O)(=O)NC[C@@H](C)O)cc1N ZINC000035599668 178825348 /nfs/dbraw/zinc/82/53/48/178825348.db2.gz KLXREQKHAKIUQQ-MRVPVSSYSA-N 0 0 244.316 0.236 10 0 BCAERN CCOC(=O)c1noc(CC[C@@H](C)O)n1 ZINC000720863482 537888677 /nfs/dbraw/zinc/88/86/77/537888677.db2.gz UIZVNUMGIPPRON-ZCFIWIBFSA-N 0 0 214.221 0.560 10 0 BCAERN COC(=O)c1c[nH]c(Br)cc1=O ZINC000216325439 345155240 /nfs/dbraw/zinc/15/52/40/345155240.db2.gz TXQBIIOJFOYYSY-UHFFFAOYSA-N 0 0 232.033 0.924 10 0 BCAERN CC1(C)CN(CC[C@H]([NH3+])C(=O)[O-])CC(C)(C)O1 ZINC000226442395 537891734 /nfs/dbraw/zinc/89/17/34/537891734.db2.gz NGMHJYMUCLBALJ-VIFPVBQESA-N 0 0 244.335 0.678 10 0 BCAERN NS(=O)(=O)[C@@H]1C[C@H]1c1cccs1 ZINC000402600823 345252168 /nfs/dbraw/zinc/25/21/68/345252168.db2.gz CNAOPCDEYXDVSI-CAHLUQPWSA-N 0 0 203.288 0.893 10 0 BCAERN CCS(=O)(=O)Nc1ncccc1N ZINC000129325106 345254442 /nfs/dbraw/zinc/25/44/42/345254442.db2.gz PFVZZBQXLLKZRB-UHFFFAOYSA-N 0 0 201.251 0.425 10 0 BCAERN Cc1ccn([C@@H](C)C[C@](C)([NH3+])C(=O)[O-])n1 ZINC000082800595 537894020 /nfs/dbraw/zinc/89/40/20/537894020.db2.gz RHSLIRLHGPNLJA-WPRPVWTQSA-N 0 0 211.265 0.945 10 0 BCAERN Cn1nncc1C(=O)c1ncccc1F ZINC000128146973 345288898 /nfs/dbraw/zinc/28/88/98/345288898.db2.gz LEFFQAWIIFNEMP-UHFFFAOYSA-N 0 0 206.180 0.580 10 0 BCAERN O=C1NC(=S)N[C@H]1[C@H]1CCCOC1 ZINC000133288834 345368075 /nfs/dbraw/zinc/36/80/75/345368075.db2.gz AYFDOTRDQAJQES-WDSKDSINSA-N 0 0 200.263 0.197 10 0 BCAERN CN(C)Nc1ccc(S(C)(=O)=O)cc1 ZINC000148215564 345335130 /nfs/dbraw/zinc/33/51/30/345335130.db2.gz DGAPHDHMBBWHOX-UHFFFAOYSA-N 0 0 214.290 0.979 10 0 BCAERN C[C@@H](CCO)Nc1nc(N)ncc1Cl ZINC000134285031 345406904 /nfs/dbraw/zinc/40/69/04/345406904.db2.gz UJXWVEZVMIIIDP-YFKPBYRVSA-N 0 0 216.672 0.895 10 0 BCAERN NNC[C@@H]1CCO[C@@]2(CCSC2)C1 ZINC000228898857 345413506 /nfs/dbraw/zinc/41/35/06/345413506.db2.gz GNCJMOPVUQECGM-BDAKNGLRSA-N 0 0 202.323 0.752 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1nc(N)ns1 ZINC000134603180 345416875 /nfs/dbraw/zinc/41/68/75/345416875.db2.gz LMGNQPCQIMSMAM-CRCLSJGQSA-N 0 0 200.267 0.710 10 0 BCAERN CCc1noc([C@@H]2CSC[C@@H]2O)n1 ZINC000134770584 345421292 /nfs/dbraw/zinc/42/12/92/345421292.db2.gz RHJFBCDBIFCAQX-RITPCOANSA-N 0 0 200.263 0.823 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300246691 345434443 /nfs/dbraw/zinc/43/44/43/345434443.db2.gz MKLYLXPLTVYCKA-CHWFTXMASA-N 0 0 238.331 0.873 10 0 BCAERN O=S1CCC(N2CN=NC2=S)CC1 ZINC000229247962 345467305 /nfs/dbraw/zinc/46/73/05/345467305.db2.gz PNTXLULWGHEOLK-UHFFFAOYSA-N 0 0 217.319 0.650 10 0 BCAERN OC[C@@H]1OC=C[C@H](O)[C@@H]1OCc1ccccc1 ZINC000000403306 345473137 /nfs/dbraw/zinc/47/31/37/345473137.db2.gz OIWQZGBSQDJVJN-AVGNSLFASA-N 0 0 236.267 0.838 10 0 BCAERN CC1CC(C(=O)N2CCN(CCO)CC2)C1 ZINC000084964834 345530551 /nfs/dbraw/zinc/53/05/51/345530551.db2.gz STPKBVWGHFRMAA-UHFFFAOYSA-N 0 0 226.320 0.169 10 0 BCAERN CCn1cc([C@H](O)c2csnn2)cn1 ZINC000158829784 345539474 /nfs/dbraw/zinc/53/94/74/345539474.db2.gz RISJNQDFGGSCOV-QMMMGPOBSA-N 0 0 210.262 0.836 10 0 BCAERN CO[C@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616692910 345559573 /nfs/dbraw/zinc/55/95/73/345559573.db2.gz WNAWNWDRFDWJQI-VIFPVBQESA-N 0 0 207.233 0.970 10 0 BCAERN Nc1nc(Cl)nc([C@@H]2COCCO2)n1 ZINC000137356985 345613581 /nfs/dbraw/zinc/61/35/81/345613581.db2.gz YGBOWYQRNKWQSX-BYPYZUCNSA-N 0 0 216.628 0.195 10 0 BCAERN NS(=O)(=O)C[C@H]1CCC2(CCC2)CO1 ZINC000716275099 537900629 /nfs/dbraw/zinc/90/06/29/537900629.db2.gz CVGKHPYTSFKLGN-MRVPVSSYSA-N 0 0 219.306 0.624 10 0 BCAERN C[C@H](CNc1cc(Cl)nc(N)n1)[S@](C)=O ZINC000159881675 345581723 /nfs/dbraw/zinc/58/17/23/345581723.db2.gz ZHRUJNMDLTUOKG-MQWCLQQTSA-N 0 0 248.739 0.891 10 0 BCAERN Cc1cnn2c3c(c(=O)[nH]c12)[C@H](C)OC3 ZINC000405772835 537906600 /nfs/dbraw/zinc/90/66/00/537906600.db2.gz CCIYZBNXTJWYFV-LURJTMIESA-N 0 0 205.217 0.922 10 0 BCAERN Cc1cc2[nH]c(=O)c3c(n2n1)CO[C@H]3C ZINC000405840463 537906815 /nfs/dbraw/zinc/90/68/15/537906815.db2.gz ILKOZTLOARFTTK-LURJTMIESA-N 0 0 205.217 0.922 10 0 BCAERN CS(=O)(=O)N[C@H](C[NH3+])c1ccccc1Cl ZINC000113412984 345753476 /nfs/dbraw/zinc/75/34/76/345753476.db2.gz BTRZJTZSMOQCHV-SECBINFHSA-N 0 0 248.735 0.889 10 0 BCAERN CCO/C=C\c1cnc(C(=O)OC)c(N)n1 ZINC000205787500 345757430 /nfs/dbraw/zinc/75/74/30/345757430.db2.gz FFTIMDNSOFPZLZ-PLNGDYQASA-N 0 0 223.232 0.853 10 0 BCAERN COC(=O)[C@@H](OS(C)(=O)=O)c1ccccc1 ZINC000032134201 345726071 /nfs/dbraw/zinc/72/60/71/345726071.db2.gz CXCJKSOSQLMDDM-VIFPVBQESA-N 0 0 244.268 0.877 10 0 BCAERN O=C1NC(=O)[C@]2(C[C@@H](O)c3ccccc32)N1 ZINC000034090113 345817280 /nfs/dbraw/zinc/81/72/80/345817280.db2.gz ZIWCGDTXUPRVJG-LDYMZIIASA-N 0 0 218.212 0.158 10 0 BCAERN C[C@](O)(C(N)=O)c1ccc(F)c(F)c1 ZINC000050977455 345770281 /nfs/dbraw/zinc/77/02/81/345770281.db2.gz PEMJEYUYMNFJHT-SECBINFHSA-N 0 0 201.172 0.658 10 0 BCAERN Cn1ccc(C(=O)CN2CC[C@@H](O)C2)c1 ZINC000061710925 345843362 /nfs/dbraw/zinc/84/33/62/345843362.db2.gz ZCCFXPBFQXJXQD-SNVBAGLBSA-N 0 0 208.261 0.274 10 0 BCAERN CS(=O)(=O)n1cc(O)c2ccccc21 ZINC000142933272 345864498 /nfs/dbraw/zinc/86/44/98/345864498.db2.gz GAUKSXBUOHYULJ-UHFFFAOYSA-N 0 0 211.242 0.649 10 0 BCAERN CCOC(=O)[C@](C)(O)c1cn(C)nc1C ZINC000143032974 345864777 /nfs/dbraw/zinc/86/47/77/345864777.db2.gz CSYMQKQNPACMRL-SNVBAGLBSA-N 0 0 212.249 0.499 10 0 BCAERN CCOC(=O)c1noc(CCOC2CC2)n1 ZINC000717692753 537913134 /nfs/dbraw/zinc/91/31/34/537913134.db2.gz BCRJURSPRNFULU-UHFFFAOYSA-N 0 0 226.232 0.968 10 0 BCAERN CCOC(=O)N1C(=O)CC[C@H]1C(=O)OC ZINC000034612683 345837947 /nfs/dbraw/zinc/83/79/47/345837947.db2.gz IFIYBOIMAHJCJR-LURJTMIESA-N 0 0 215.205 0.307 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1O ZINC000143212300 345896224 /nfs/dbraw/zinc/89/62/24/345896224.db2.gz HNLMWPFLARBUPS-SFYZADRCSA-N 0 0 207.295 0.228 10 0 BCAERN O=c1ccn(Cc2cncs2)c(=O)[nH]1 ZINC000166856151 345885799 /nfs/dbraw/zinc/88/57/99/345885799.db2.gz YHTNFNMBKLSSMQ-UHFFFAOYSA-N 0 0 209.230 0.041 10 0 BCAERN Cc1cnn([C@@H](C)C[C@](C)([NH3+])C(=O)[O-])c1 ZINC000082800511 537923143 /nfs/dbraw/zinc/92/31/43/537923143.db2.gz ORCDMGVMEDBJLN-WPRPVWTQSA-N 0 0 211.265 0.945 10 0 BCAERN [NH3+]CC(=O)Nc1ccccc1CCC(=O)[O-] ZINC000145406578 345936082 /nfs/dbraw/zinc/93/60/82/345936082.db2.gz HLJMULBTDFSLAF-UHFFFAOYSA-N 0 0 222.244 0.601 10 0 BCAERN Cc1ccncc1C(=O)N1CC=CCN1 ZINC000628223608 345964914 /nfs/dbraw/zinc/96/49/14/345964914.db2.gz LCSQMMWLCGTMGH-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN CC1(C)C[C@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000722669062 537927482 /nfs/dbraw/zinc/92/74/82/537927482.db2.gz BJLISVWTNOLYMI-LURJTMIESA-N 0 0 209.249 0.577 10 0 BCAERN CC(C)(CCCO)CNC(=O)[C@H]1CNC(=O)C1 ZINC000221771374 535017128 /nfs/dbraw/zinc/01/71/28/535017128.db2.gz TZMGYPRRTZTQNS-SECBINFHSA-N 0 0 242.319 0.037 10 0 BCAERN CC(=O)Oc1ccc(-c2nn[nH]n2)cc1 ZINC000095133555 346027716 /nfs/dbraw/zinc/02/77/16/346027716.db2.gz WGDGFEZJGWSZLH-UHFFFAOYSA-N 0 0 204.189 0.792 10 0 BCAERN N#Cc1cncc(OC(F)(F)F)c1C(N)=O ZINC000390542279 346103930 /nfs/dbraw/zinc/10/39/30/346103930.db2.gz RVEHPSMXHZZMKV-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN O=C(CC1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000149896558 346163912 /nfs/dbraw/zinc/16/39/12/346163912.db2.gz CGGQFJFOWFNUSH-QMMMGPOBSA-N 0 0 202.275 0.790 10 0 BCAERN CC(C)(C)C(=O)NCCC(=O)N1CC=CCN1 ZINC000628226373 346172758 /nfs/dbraw/zinc/17/27/58/346172758.db2.gz LGLMKGSYWMYGSI-UHFFFAOYSA-N 0 0 239.319 0.442 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N2CC=CCN2)C1 ZINC000628226381 346172794 /nfs/dbraw/zinc/17/27/94/346172794.db2.gz LRJPZGCYFDMNKX-NSHDSACASA-N 0 0 237.303 0.148 10 0 BCAERN CC(C)(C)[C@H]1C[C@@H](S(N)(=O)=O)CCO1 ZINC000669375425 537954579 /nfs/dbraw/zinc/95/45/79/537954579.db2.gz KBOJXXPLHUAURL-JGVFFNPUSA-N 0 0 221.322 0.869 10 0 BCAERN CC(C)(C)[C@@H]1C[C@H](S(N)(=O)=O)CCO1 ZINC000669375426 537954616 /nfs/dbraw/zinc/95/46/16/537954616.db2.gz KBOJXXPLHUAURL-SFYZADRCSA-N 0 0 221.322 0.869 10 0 BCAERN Cc1c(N)cn(CCO)c(=O)c1Br ZINC000166981977 346176153 /nfs/dbraw/zinc/17/61/53/346176153.db2.gz MKBXUHHGQLFUGW-UHFFFAOYSA-N 0 0 247.092 0.494 10 0 BCAERN Cc1cnn(CCN2CN=NC2=S)c1 ZINC000235962875 346176168 /nfs/dbraw/zinc/17/61/68/346176168.db2.gz QHMNLBHIZGKKIX-UHFFFAOYSA-N 0 0 209.278 0.772 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCCC[C@H]1OC ZINC000669375146 537953470 /nfs/dbraw/zinc/95/34/70/537953470.db2.gz FKKYMBJGOSVMGU-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN Cc1n[nH]c(=O)c(C(=O)N2CC=CCN2)c1C ZINC000628225988 346177378 /nfs/dbraw/zinc/17/73/78/346177378.db2.gz WDRRMGCGKIKAEO-UHFFFAOYSA-N 0 0 234.259 0.316 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1c(C)nn(C)c1C ZINC000669375000 537951823 /nfs/dbraw/zinc/95/18/23/537951823.db2.gz CHZJOCGBKVPKMQ-MRVPVSSYSA-N 0 0 231.321 0.647 10 0 BCAERN Cc1ncsc1Cn1cnnc1CO ZINC000149760546 346152692 /nfs/dbraw/zinc/15/26/92/346152692.db2.gz QORGBTRPDYZHPD-UHFFFAOYSA-N 0 0 210.262 0.584 10 0 BCAERN CNS(=O)(=O)[C@H]1COc2ccccc2C1 ZINC000669375025 537952063 /nfs/dbraw/zinc/95/20/63/537952063.db2.gz CVKLXGSRLUDDPD-SECBINFHSA-N 0 0 227.285 0.539 10 0 BCAERN NS(=O)(=O)C[C@@]12CCC[C@@H]1OCC2 ZINC000669374785 537952123 /nfs/dbraw/zinc/95/21/23/537952123.db2.gz AFUGHTJRDDIJAC-YUMQZZPRSA-N 0 0 205.279 0.234 10 0 BCAERN CNS(=O)(=O)[C@H]1CCCC[C@@H]1OC ZINC000669375150 537952834 /nfs/dbraw/zinc/95/28/34/537952834.db2.gz FKKYMBJGOSVMGU-YUMQZZPRSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1ccc(F)cn1 ZINC000669375060 537953198 /nfs/dbraw/zinc/95/31/98/537953198.db2.gz DBVOSGKAXVVKHZ-LURJTMIESA-N 0 0 218.253 0.831 10 0 BCAERN Cc1cccc(-n2cc[nH]c(=O)c2=O)c1 ZINC000021729577 179000048 /nfs/dbraw/zinc/00/00/48/179000048.db2.gz IPIKKUMJCALALW-UHFFFAOYSA-N 0 0 202.213 0.834 10 0 BCAERN CCC[C@H]1C[C@H](S(=O)(=O)NC)CCO1 ZINC000669375553 537955759 /nfs/dbraw/zinc/95/57/59/537955759.db2.gz NCMIXLBTAPTJDE-DTWKUNHWSA-N 0 0 221.322 0.883 10 0 BCAERN C[C@H](NN)[C@@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000167151367 346204397 /nfs/dbraw/zinc/20/43/97/346204397.db2.gz WPEOFDJXWYQNPV-YIZRAAEISA-N 0 0 220.338 0.442 10 0 BCAERN Cc1ccc(CN2CCC(=O)C2=O)cn1 ZINC000062053388 346194623 /nfs/dbraw/zinc/19/46/23/346194623.db2.gz XYJGHLIXDSPLHN-UHFFFAOYSA-N 0 0 204.229 0.691 10 0 BCAERN Cn1nnc(Br)c1C(=O)C(C)(C)O ZINC000236102003 346196133 /nfs/dbraw/zinc/19/61/33/346196133.db2.gz OQZSRXIQGFWLSN-UHFFFAOYSA-N 0 0 248.080 0.531 10 0 BCAERN O=C(NC1CCS(=O)CC1)C(F)F ZINC000236134151 346197441 /nfs/dbraw/zinc/19/74/41/346197441.db2.gz AWKVPPNZJYSQDU-UHFFFAOYSA-N 0 0 211.233 0.279 10 0 BCAERN CNS(=O)(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000669375767 537957620 /nfs/dbraw/zinc/95/76/20/537957620.db2.gz TZSZOQAJGCVNBP-RNFRBKRXSA-N 0 0 207.295 0.492 10 0 BCAERN Nc1ccc(NC[C@H](O)C(F)F)nc1 ZINC000236352830 346230734 /nfs/dbraw/zinc/23/07/34/346230734.db2.gz MGIZNECPPCQOHU-LURJTMIESA-N 0 0 203.192 0.702 10 0 BCAERN Nc1ccnc(NC[C@H](O)C(F)F)n1 ZINC000236351400 346231134 /nfs/dbraw/zinc/23/11/34/346231134.db2.gz FWSYUBCCRSNVEB-BYPYZUCNSA-N 0 0 204.180 0.097 10 0 BCAERN Nc1cc(NCCn2ccnn2)sn1 ZINC000236361683 346232348 /nfs/dbraw/zinc/23/23/48/346232348.db2.gz LEESWXCFIGKMNU-UHFFFAOYSA-N 0 0 210.266 0.429 10 0 BCAERN C[C@@]([NH3+])(Cc1ccc(O)c(F)c1)C(=O)[O-] ZINC000167326205 346234535 /nfs/dbraw/zinc/23/45/35/346234535.db2.gz STUMEFJLAPRRME-SNVBAGLBSA-N 0 0 213.208 0.876 10 0 BCAERN CNS(=O)(=O)Cc1ccc(OC)c(OC)c1 ZINC000669375839 537958162 /nfs/dbraw/zinc/95/81/62/537958162.db2.gz WEKOYWDWRIXAFJ-UHFFFAOYSA-N 0 0 245.300 0.753 10 0 BCAERN Cc1cccc(C(=O)N2CCOC[C@H]2CO)c1 ZINC000085469496 179009700 /nfs/dbraw/zinc/00/97/00/179009700.db2.gz CNHOGKOLYLXODE-GFCCVEGCSA-N 0 0 235.283 0.828 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCCc2c1cnn2C ZINC000669375667 537957202 /nfs/dbraw/zinc/95/72/02/537957202.db2.gz QCZORQVVBVRJHS-SECBINFHSA-N 0 0 229.305 0.347 10 0 BCAERN CNS(=O)(=O)Cc1cncc(OC)c1 ZINC000669376558 537961452 /nfs/dbraw/zinc/96/14/52/537961452.db2.gz YEIPVJJEPPOCMP-UHFFFAOYSA-N 0 0 216.262 0.139 10 0 BCAERN O=C1COCCN1Cc1ccc(Cl)nn1 ZINC000167423167 346246834 /nfs/dbraw/zinc/24/68/34/346246834.db2.gz AMVGINZYZXQOMG-UHFFFAOYSA-N 0 0 227.651 0.489 10 0 BCAERN COc1nccnc1C(=O)[C@H]1CCCO1 ZINC000167483933 346254216 /nfs/dbraw/zinc/25/42/16/346254216.db2.gz HZDPZEXLHJEOQK-SSDOTTSWSA-N 0 0 208.217 0.847 10 0 BCAERN Cc1cccc(C(=O)NCC(=O)NC2CC2)c1N ZINC000036782123 179015148 /nfs/dbraw/zinc/01/51/48/179015148.db2.gz JFWSDQAGMIJQRL-UHFFFAOYSA-N 0 0 247.298 0.586 10 0 BCAERN Cc1cccc(O)c1NS(N)(=O)=O ZINC000167500239 346255818 /nfs/dbraw/zinc/25/58/18/346255818.db2.gz ISKDGKCTUSXDMU-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(O)c1 ZINC000167499876 346255902 /nfs/dbraw/zinc/25/59/02/346255902.db2.gz PRQNNVOAZHKBRC-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN COC(=O)C(=O)[C@@H](N)c1ccc(OC)cc1 ZINC000669376699 537963060 /nfs/dbraw/zinc/96/30/60/537963060.db2.gz IXQLJHMSFBFCJK-VIFPVBQESA-N 0 0 223.228 0.437 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1C[C@@H]1C)C(C)C ZINC000246199877 537963632 /nfs/dbraw/zinc/96/36/32/537963632.db2.gz MBVYOAIULAQIJP-XHNCKOQMSA-N 0 0 212.293 0.529 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1C[C@H]1C)C(C)C ZINC000246199872 537964152 /nfs/dbraw/zinc/96/41/52/537964152.db2.gz MBVYOAIULAQIJP-IWSPIJDZSA-N 0 0 212.293 0.529 10 0 BCAERN CCN(C)C(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300680196 346277669 /nfs/dbraw/zinc/27/76/69/346277669.db2.gz KJFFEXFKELVLJA-ILWJIGKKSA-N 0 0 224.304 0.627 10 0 BCAERN Cc1cn(CCO[C@H]2CCOC2)nc1N ZINC000724964108 537966985 /nfs/dbraw/zinc/96/69/85/537966985.db2.gz CFYBWZJXZBTWPZ-VIFPVBQESA-N 0 0 211.265 0.579 10 0 BCAERN CCCC(=O)NCCCc1nnc(N)s1 ZINC000020206003 168549740 /nfs/dbraw/zinc/54/97/40/168549740.db2.gz VWMGHFKPJZTGRT-UHFFFAOYSA-N 0 0 228.321 0.969 10 0 BCAERN Nc1ccn(C2CCS(=O)(=O)CC2)n1 ZINC000215371947 537968276 /nfs/dbraw/zinc/96/82/76/537968276.db2.gz IPKAPMRTTITJHB-UHFFFAOYSA-N 0 0 215.278 0.215 10 0 BCAERN O=C(N[C@@H]1CNC(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300697613 346318848 /nfs/dbraw/zinc/31/88/48/346318848.db2.gz LAXMGMDWCONYOG-KZVJFYERSA-N 0 0 208.261 0.037 10 0 BCAERN COCCC(=O)NCC[C@@](C)([NH3+])C(F)F ZINC000669378463 537968510 /nfs/dbraw/zinc/96/85/10/537968510.db2.gz GVJPFBWNODBSAA-SECBINFHSA-N 0 0 224.251 0.512 10 0 BCAERN CC(C)[N@@H+]1CCc2c(C(=O)[O-])nn(C)c2C1 ZINC000215472695 537969402 /nfs/dbraw/zinc/96/94/02/537969402.db2.gz ICEFWIIKMMXXIG-UHFFFAOYSA-N 0 0 223.276 0.885 10 0 BCAERN C[N@@H+]1CC[C@H](c2nccc(C(=O)[O-])n2)C1 ZINC000669378307 537969419 /nfs/dbraw/zinc/96/94/19/537969419.db2.gz DRFJOXJJGCSAEN-ZETCQYMHSA-N 0 0 207.233 0.594 10 0 BCAERN CCn1ccnc1[C@@H]1OCC[C@H]1NC(C)=O ZINC000636269997 346373988 /nfs/dbraw/zinc/37/39/88/346373988.db2.gz VRIRFXYMZACHQV-NXEZZACHSA-N 0 0 223.276 0.869 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@@]2(CCO[C@@H](C)C2)N1 ZINC000669379251 537976653 /nfs/dbraw/zinc/97/66/53/537976653.db2.gz ARUDFFFRRYYOHP-ATZCPNFKSA-N 0 0 229.276 0.433 10 0 BCAERN Cc1cccc(CN2C(=O)CC[C@H](N)C2=O)c1 ZINC000057953593 179071467 /nfs/dbraw/zinc/07/14/67/179071467.db2.gz MBMSTILTEBLDDZ-NSHDSACASA-N 0 0 232.283 0.971 10 0 BCAERN COC(=O)C(=O)Nc1nc(C)c(C)s1 ZINC000159239796 346412858 /nfs/dbraw/zinc/41/28/58/346412858.db2.gz MITWEQJHJZBPFI-UHFFFAOYSA-N 0 0 214.246 0.871 10 0 BCAERN CNS(=O)(=O)Nc1ccc(N)c(C)c1 ZINC000160223171 346444258 /nfs/dbraw/zinc/44/42/58/346444258.db2.gz BXXKXQANNDVAPQ-UHFFFAOYSA-N 0 0 215.278 0.453 10 0 BCAERN CCS(=O)(=O)N1CCCn2ncc(N)c21 ZINC000669379472 537979353 /nfs/dbraw/zinc/97/93/53/537979353.db2.gz CWFIDTIJTKNZGY-UHFFFAOYSA-N 0 0 230.293 0.025 10 0 BCAERN CCNC(=O)N1CCCn2ncc(N)c21 ZINC000669379451 537979797 /nfs/dbraw/zinc/97/97/97/537979797.db2.gz CDSDIJRTFYSGOD-UHFFFAOYSA-N 0 0 209.253 0.405 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@@](C)(O)C2CC2)O1 ZINC000393810702 259389766 /nfs/dbraw/zinc/38/97/66/259389766.db2.gz UTGSWCWVWHSVHG-HLUHBDAQSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@H](C(=O)NCC[C@@H](O)CO)C(C)(C)C ZINC000725241685 537981106 /nfs/dbraw/zinc/98/11/06/537981106.db2.gz MNDUZGNSCJPJPM-RKDXNWHRSA-N 0 0 217.309 0.528 10 0 BCAERN C[NH+](C)[C@H]1CCN(C(=O)COCC2CC2)C1 ZINC000170866213 346466774 /nfs/dbraw/zinc/46/67/74/346466774.db2.gz ASVJBIOEWKYZRV-NSHDSACASA-N 0 0 226.320 0.576 10 0 BCAERN COC(=O)c1cc(N2CC=CCN2)ncn1 ZINC000603413613 349962865 /nfs/dbraw/zinc/96/28/65/349962865.db2.gz WAQSQHXAFHYKRC-UHFFFAOYSA-N 0 0 220.232 0.144 10 0 BCAERN CSC1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000300771808 346502950 /nfs/dbraw/zinc/50/29/50/346502950.db2.gz ABWGTOYLSUTLGV-JTQLQIEISA-N 0 0 244.360 0.329 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000387820684 347098794 /nfs/dbraw/zinc/09/87/94/347098794.db2.gz MEPOZOWGOHIBND-IJLUTSLNSA-N 0 0 241.331 0.888 10 0 BCAERN C[C@H](CO)Nc1nc(N)cc(Br)n1 ZINC000161457167 346488788 /nfs/dbraw/zinc/48/87/88/346488788.db2.gz IBYUNUTYARFRET-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN O=C1c2ccccc2C(=O)N1CCCOCCO ZINC000230764381 347095848 /nfs/dbraw/zinc/09/58/48/347095848.db2.gz XUBXAMMSXZKRKG-UHFFFAOYSA-N 0 0 249.266 0.682 10 0 BCAERN O=C(Cn1cc[nH]c1=S)N1CCCC1 ZINC000161672160 346496335 /nfs/dbraw/zinc/49/63/35/346496335.db2.gz URPWTAVFSGYFDN-UHFFFAOYSA-N 0 0 211.290 0.794 10 0 BCAERN Cc1cccc(N)c1C(=O)N1CC[C@H](O)C1 ZINC000061707156 179119080 /nfs/dbraw/zinc/11/90/80/179119080.db2.gz OPPJHXKCXNOZLT-VIFPVBQESA-N 0 0 220.272 0.784 10 0 BCAERN CCCN(CC(N)=O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000381647749 346543217 /nfs/dbraw/zinc/54/32/17/346543217.db2.gz QVRLKDMOMZERBU-ILWJIGKKSA-N 0 0 224.304 0.756 10 0 BCAERN Cc1cccc(Cn2c(N)cc(=O)[nH]c2=O)c1 ZINC000048266217 179109131 /nfs/dbraw/zinc/10/91/31/179109131.db2.gz HCUGZMGLJHWRRY-UHFFFAOYSA-N 0 0 231.255 0.476 10 0 BCAERN Clc1nsnc1NCCn1ccnn1 ZINC000163921155 346582607 /nfs/dbraw/zinc/58/26/07/346582607.db2.gz ZARBTNBECCWFSB-UHFFFAOYSA-N 0 0 230.684 0.895 10 0 BCAERN Cc1cc(NS(N)(=O)=O)ccc1F ZINC000163929799 346583317 /nfs/dbraw/zinc/58/33/17/346583317.db2.gz DWQCSZUACTYTML-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN Cc1ccccc1N(C)S(N)(=O)=O ZINC000163932795 346583448 /nfs/dbraw/zinc/58/34/48/346583448.db2.gz JDGAWXXEBCZIJS-UHFFFAOYSA-N 0 0 200.263 0.635 10 0 BCAERN O=C1NC[C@H](COC2CCC(=O)CC2)O1 ZINC000164157787 346593222 /nfs/dbraw/zinc/59/32/22/346593222.db2.gz ZMYGDGRRRKTTCM-SECBINFHSA-N 0 0 213.233 0.623 10 0 BCAERN Cc1noc(CNC(=S)NC(C)C)n1 ZINC000164273101 346597596 /nfs/dbraw/zinc/59/75/96/346597596.db2.gz PULOLZSBXXKIOR-UHFFFAOYSA-N 0 0 214.294 0.751 10 0 BCAERN CCC[C@H](C)C(=O)N1CCOC(=O)N1 ZINC000675055136 537984659 /nfs/dbraw/zinc/98/46/59/537984659.db2.gz NRPLOZGYNNRJRR-ZETCQYMHSA-N 0 0 200.238 0.906 10 0 BCAERN C[C@@]1(C(=O)NCC(N)=S)CCCS1 ZINC000164666424 346615728 /nfs/dbraw/zinc/61/57/28/346615728.db2.gz OWJFCWQYYHADHO-QMMMGPOBSA-N 0 0 218.347 0.674 10 0 BCAERN Cc1cccc(N)c1C(=O)NCCC(N)=O ZINC000036746673 179119965 /nfs/dbraw/zinc/11/99/65/179119965.db2.gz VJBQCDXBIROKDG-UHFFFAOYSA-N 0 0 221.260 0.182 10 0 BCAERN Cc1nc(CSC[C@H](O)CO)co1 ZINC000381860981 346655460 /nfs/dbraw/zinc/65/54/60/346655460.db2.gz IEVWCWRBAVWCPG-MRVPVSSYSA-N 0 0 203.263 0.569 10 0 BCAERN Cc1cccc(NC(=O)[C@@H]([NH3+])CC(=O)[O-])c1 ZINC000082538908 179137578 /nfs/dbraw/zinc/13/75/78/179137578.db2.gz ZMVJKFHSOAKEEM-VIFPVBQESA-N 0 0 222.244 0.736 10 0 BCAERN CC1(C)OC[C@H]2O[C@]3(CCCO3)C[C@@H](O)[C@@H]2O1 ZINC000169541805 346764858 /nfs/dbraw/zinc/76/48/58/346764858.db2.gz PWFSOXPYANDJIM-MWGHHZFTSA-N 0 0 244.287 0.794 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)CN1CSCC1=O ZINC000171063875 346805610 /nfs/dbraw/zinc/80/56/10/346805610.db2.gz MSZIYSUVOXHPDR-RQJHMYQMSA-N 0 0 214.290 0.044 10 0 BCAERN CNc1cnn(CCO)c(=O)c1Br ZINC000167797096 347171233 /nfs/dbraw/zinc/17/12/33/347171233.db2.gz JLHBVGAZWRZRSL-UHFFFAOYSA-N 0 0 248.080 0.040 10 0 BCAERN COC(=O)C/C=C/[C@@H](C)N1CCOCC1 ZINC000039242501 347187710 /nfs/dbraw/zinc/18/77/10/347187710.db2.gz XPBIOJTYNQOQBS-HMDXOVGESA-N 0 0 213.277 0.826 10 0 BCAERN C[C@H](O)C[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875606 347237443 /nfs/dbraw/zinc/23/74/43/347237443.db2.gz JKVQSBZTRGXYFF-WCBMZHEXSA-N 0 0 201.266 0.554 10 0 BCAERN COC(=O)[C@@H]1CCC[N@@H+]1[C@H]1CCC[C@@H]1O ZINC000250364364 362800954 /nfs/dbraw/zinc/80/09/54/362800954.db2.gz IIIZSERXKADEHF-GUBZILKMSA-N 0 0 213.277 0.537 10 0 BCAERN COC(=O)[C@@H]1CS[C@H]2CCC[C@H]2N1 ZINC000250365769 362801146 /nfs/dbraw/zinc/80/11/46/362801146.db2.gz JMOVUDYDTFNKTK-CSMHCCOUSA-N 0 0 201.291 0.786 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1CCC1 ZINC000188927188 347292532 /nfs/dbraw/zinc/29/25/32/347292532.db2.gz FWWWTNDLNVPRHB-QMMMGPOBSA-N 0 0 210.277 0.524 10 0 BCAERN CN([C@H]1CCC(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000250403439 362803774 /nfs/dbraw/zinc/80/37/74/362803774.db2.gz MOVNBOJBEGHNJY-IUCAKERBSA-N 0 0 231.317 0.227 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)O1 ZINC000187402757 347255239 /nfs/dbraw/zinc/25/52/39/347255239.db2.gz BWOVJLLBZKAVRX-XWLWVQCSSA-N 0 0 227.304 0.974 10 0 BCAERN Cc1cccc2c(=O)ccn(CC(N)=O)c12 ZINC000040174633 179208325 /nfs/dbraw/zinc/20/83/25/179208325.db2.gz DHDDWJFOTORTSP-UHFFFAOYSA-N 0 0 216.240 0.795 10 0 BCAERN COC(=O)C(=O)c1cccc(OC(C)=O)c1 ZINC000390159434 347264323 /nfs/dbraw/zinc/26/43/23/347264323.db2.gz YSZQAGXDGMXMTF-UHFFFAOYSA-N 0 0 222.196 0.968 10 0 BCAERN Cc1cccc([C@H]([NH3+])c2nnn[n-]2)c1C ZINC000049796289 179201260 /nfs/dbraw/zinc/20/12/60/179201260.db2.gz WGIHCAUATUZKTM-VIFPVBQESA-N 0 0 203.249 0.865 10 0 BCAERN CC1(S(=O)(=O)N2CC[C@@H](CCO)C2)CC1 ZINC000571344009 323142169 /nfs/dbraw/zinc/14/21/69/323142169.db2.gz NSEJMAPOEBWLAM-VIFPVBQESA-N 0 0 233.333 0.573 10 0 BCAERN C[C@@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCCOC2)C1 ZINC000250805055 362822234 /nfs/dbraw/zinc/82/22/34/362822234.db2.gz QOVQDUAJMVPFRO-GXSJLCMTSA-N 0 0 213.277 0.962 10 0 BCAERN C[C@]1(C(=O)[O-])CC[N@@H+]([C@H]2CCCOC2)C1 ZINC000250805057 362822387 /nfs/dbraw/zinc/82/23/87/362822387.db2.gz QOVQDUAJMVPFRO-ONGXEEELSA-N 0 0 213.277 0.962 10 0 BCAERN COC(=O)C(=O)c1n[nH]c2ccccc21 ZINC000150288097 347398491 /nfs/dbraw/zinc/39/84/91/347398491.db2.gz HASBENSLENOXSU-UHFFFAOYSA-N 0 0 204.185 0.919 10 0 BCAERN CN1CCN(Nc2cncc(Cl)n2)CC1 ZINC000149682177 347431277 /nfs/dbraw/zinc/43/12/77/347431277.db2.gz AGMYLKUPSBGYES-UHFFFAOYSA-N 0 0 227.699 0.704 10 0 BCAERN Clc1ns[nH]c1=NN1CCOCC1 ZINC000149684767 347431858 /nfs/dbraw/zinc/43/18/58/347431858.db2.gz RKYQSQOGAKBSGC-UHFFFAOYSA-N 0 0 220.685 0.851 10 0 BCAERN CC1(C)CCCC[C@@H]1NS(N)(=O)=O ZINC000152498241 362832281 /nfs/dbraw/zinc/83/22/81/362832281.db2.gz HRUPXXVXXJEFQY-ZETCQYMHSA-N 0 0 206.311 0.748 10 0 BCAERN CC[S@@](=N)(=O)C1CCS(=O)(=O)CC1 ZINC000616568268 347444811 /nfs/dbraw/zinc/44/48/11/347444811.db2.gz IANHDJITOJOKIC-CYBMUJFWSA-N 0 0 225.335 0.630 10 0 BCAERN CCNS(=O)(=O)c1cccc(O)c1F ZINC000616568329 347446943 /nfs/dbraw/zinc/44/69/43/347446943.db2.gz INFMRYQYBDWTDV-UHFFFAOYSA-N 0 0 219.237 0.830 10 0 BCAERN CCS(=O)(=O)c1c(N)c(C)nn1C ZINC000036748903 347449118 /nfs/dbraw/zinc/44/91/18/347449118.db2.gz CRHKWSIZWQFMAD-UHFFFAOYSA-N 0 0 203.267 0.104 10 0 BCAERN Cc1ccc(NCCS(N)(=O)=O)nc1 ZINC000036745954 347449306 /nfs/dbraw/zinc/44/93/06/347449306.db2.gz NZYTZEMHMIZFMM-UHFFFAOYSA-N 0 0 215.278 0.090 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CCC(F)(F)C1 ZINC000616957208 347530542 /nfs/dbraw/zinc/53/05/42/347530542.db2.gz LEPKZPRZHLOGOL-RNFRBKRXSA-N 0 0 232.230 0.427 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ncccc1Cl ZINC000616957156 347530805 /nfs/dbraw/zinc/53/08/05/347530805.db2.gz KJJPLZGZAPYOQK-SSDOTTSWSA-N 0 0 239.662 0.353 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616959415 347532041 /nfs/dbraw/zinc/53/20/41/347532041.db2.gz RDWLHUMUZTYKAA-GXSJLCMTSA-N 0 0 232.283 0.795 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CCC(F)(F)CC1 ZINC000616960373 347534665 /nfs/dbraw/zinc/53/46/65/347534665.db2.gz DCWIRKRYZHXMSS-MRVPVSSYSA-N 0 0 246.257 0.817 10 0 BCAERN Cc1cc(F)ccc1C(=O)N[C@@H]1CCNC1=O ZINC000616960641 347535411 /nfs/dbraw/zinc/53/54/11/347535411.db2.gz JCSONUSVWOUEDP-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN CC1(C(=O)N[C@@H]2CCNC2=O)CCCC1 ZINC000616966177 347540965 /nfs/dbraw/zinc/54/09/65/347540965.db2.gz KNJULRXPLQQESA-MRVPVSSYSA-N 0 0 210.277 0.571 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2c(c1)COC2 ZINC000616966654 347541100 /nfs/dbraw/zinc/54/11/00/347541100.db2.gz UUJIJBCBBQVMHI-LLVKDONJSA-N 0 0 246.266 0.335 10 0 BCAERN CCNC(=O)Cn1c(C)n[nH]c1=S ZINC000036779877 347576402 /nfs/dbraw/zinc/57/64/02/347576402.db2.gz DJQHQSLKXLALND-UHFFFAOYSA-N 0 0 200.267 0.385 10 0 BCAERN Fc1cc(NCCn2ccnc2)ncn1 ZINC000150016062 347588785 /nfs/dbraw/zinc/58/87/85/347588785.db2.gz CVIRSEZSZCLKSK-UHFFFAOYSA-N 0 0 207.212 0.924 10 0 BCAERN Fc1cc(NCCn2cccn2)ncn1 ZINC000150015821 347588967 /nfs/dbraw/zinc/58/89/67/347588967.db2.gz WPKGKCZFQLKKRP-UHFFFAOYSA-N 0 0 207.212 0.924 10 0 BCAERN COC(=O)CC[C@H]([NH3+])c1ocnc1C(=O)[O-] ZINC000616569164 347591433 /nfs/dbraw/zinc/59/14/33/347591433.db2.gz RBFZBSPRZXIUGH-YFKPBYRVSA-N 0 0 228.204 0.326 10 0 BCAERN CC(C)C(=O)Nc1nc2n[nH]cc2c(=O)[nH]1 ZINC000150073738 347600467 /nfs/dbraw/zinc/60/04/67/347600467.db2.gz VPRKPOKUQCTKCG-UHFFFAOYSA-N 0 0 221.220 0.653 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CC2(CCC2)C1 ZINC000616974995 347546462 /nfs/dbraw/zinc/54/64/62/347546462.db2.gz WXPYVLHBVHEQMT-SECBINFHSA-N 0 0 222.288 0.571 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCNC2=O)n1 ZINC000616968299 347548072 /nfs/dbraw/zinc/54/80/72/347548072.db2.gz VIWFMEQMLQHDLB-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccccc1O ZINC000616968323 347548264 /nfs/dbraw/zinc/54/82/64/347548264.db2.gz VRMUBNHCFHZICK-MRVPVSSYSA-N 0 0 220.228 0.011 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1CC[C@H]2C[C@H]2C1 ZINC000616972429 347551385 /nfs/dbraw/zinc/55/13/85/347551385.db2.gz GCXCAKSMCLJFES-QCLAVDOMSA-N 0 0 222.288 0.427 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C1CCCCC1 ZINC000616972371 347551389 /nfs/dbraw/zinc/55/13/89/347551389.db2.gz FDTDEYCTYDHBHI-SECBINFHSA-N 0 0 210.277 0.571 10 0 BCAERN COc1cccc(C(=O)N[C@@H]2CCNC2=O)c1C ZINC000616972529 347551944 /nfs/dbraw/zinc/55/19/44/347551944.db2.gz HITPUFUILPTHAZ-SNVBAGLBSA-N 0 0 248.282 0.622 10 0 BCAERN COC(=O)c1cn(CCOCC2CCC2)nn1 ZINC000591364626 347654218 /nfs/dbraw/zinc/65/42/18/347654218.db2.gz KPNKYLJLXBHKFR-UHFFFAOYSA-N 0 0 239.275 0.881 10 0 BCAERN CCC[C@H](C)NC(=O)NC[C@@H]1CN(C)CCO1 ZINC000591404862 347656431 /nfs/dbraw/zinc/65/64/31/347656431.db2.gz SEWPIJACXAMLTP-WDEREUQCSA-N 0 0 243.351 0.805 10 0 BCAERN O=C1CC[C@@H](Nc2cc(F)ncn2)CN1 ZINC000150090495 347611140 /nfs/dbraw/zinc/61/11/40/347611140.db2.gz XBSHGXDJAKJOQB-ZCFIWIBFSA-N 0 0 210.212 0.306 10 0 BCAERN Cc1ccccc1CN1CCOC[C@@H]1C(N)=O ZINC000092228856 179274005 /nfs/dbraw/zinc/27/40/05/179274005.db2.gz CRXKWFNXGFYJKW-GFCCVEGCSA-N 0 0 234.299 0.681 10 0 BCAERN CCCNC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380389 537991897 /nfs/dbraw/zinc/99/18/97/537991897.db2.gz MOZSIOLNQNDZLJ-RXMQYKEDSA-N 0 0 213.203 0.585 10 0 BCAERN Cc1ccccc1CNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000083363133 179279298 /nfs/dbraw/zinc/27/92/98/179279298.db2.gz GUTTXXREGDBKNO-SNVBAGLBSA-N 0 0 236.271 0.413 10 0 BCAERN COc1cc(F)c(C[C@@H]([NH3+])C(=O)[O-])cc1OC ZINC000199943509 347777304 /nfs/dbraw/zinc/77/73/04/347777304.db2.gz DFOGJHFCUVXMFI-MRVPVSSYSA-N 0 0 243.234 0.797 10 0 BCAERN CCOC(=O)[C@H]1CO[C@@]2(COC(C)(C)C2)N1 ZINC000669380947 537992881 /nfs/dbraw/zinc/99/28/81/537992881.db2.gz UAUCWJMTEPTPJU-KCJUWKMLSA-N 0 0 229.276 0.433 10 0 BCAERN Cc1ccccc1C[C@H]1NCCNC1=O ZINC000071508985 179291853 /nfs/dbraw/zinc/29/18/53/179291853.db2.gz OAVQARKVLSMGOR-LLVKDONJSA-N 0 0 204.273 0.626 10 0 BCAERN CNS(=O)(=O)c1cccc(O)c1F ZINC000616569849 347850190 /nfs/dbraw/zinc/85/01/90/347850190.db2.gz YMDUJDRYLUFSRS-UHFFFAOYSA-N 0 0 205.210 0.439 10 0 BCAERN Cc1ccccc1NC(=O)CN[C@@H](C)C(N)=O ZINC000035794793 179298563 /nfs/dbraw/zinc/29/85/63/179298563.db2.gz WUIYYFRWOFJKIU-VIFPVBQESA-N 0 0 235.287 0.397 10 0 BCAERN CCS(=O)(=O)NC[C@@H]1CCO[C@H]1C(C)C ZINC000343737944 133705655 /nfs/dbraw/zinc/70/56/55/133705655.db2.gz BKAJKMXBBVCYLB-UWVGGRQHSA-N 0 0 235.349 0.987 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1CNC(=O)C1)c1ccccn1 ZINC000617079406 347871655 /nfs/dbraw/zinc/87/16/55/347871655.db2.gz QJROBNZRUXVJAR-ZJUUUORDSA-N 0 0 247.298 0.437 10 0 BCAERN CCC[C@@H](C(=O)OCC)N1CCOC[C@H]1CO ZINC000253074726 347926783 /nfs/dbraw/zinc/92/67/83/347926783.db2.gz PUZNGTHZLKURBV-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CCC[C@H](C(=O)OCC)N1CCOC[C@H]1CO ZINC000253074725 347926898 /nfs/dbraw/zinc/92/68/98/347926898.db2.gz PUZNGTHZLKURBV-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN C[C@@H](C(=O)OC(C)(C)C)N1CCOC[C@H]1CO ZINC000253078727 347929844 /nfs/dbraw/zinc/92/98/44/347929844.db2.gz TZFIUXUVSQMITE-VHSXEESVSA-N 0 0 245.319 0.410 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(Cl)nn1 ZINC000036923434 347964883 /nfs/dbraw/zinc/96/48/83/347964883.db2.gz KJBATCOEWCEXMH-ZCFIWIBFSA-N 0 0 226.667 0.584 10 0 BCAERN CC(=O)N[C@H]1Cc2cccnc2[C@H](O)C1 ZINC000168526908 187385126 /nfs/dbraw/zinc/38/51/26/187385126.db2.gz VNSNKAHPBXFOAF-VHSXEESVSA-N 0 0 206.245 0.566 10 0 BCAERN CCOC(=O)N1CC[C@@H](c2cn[nH]n2)C1 ZINC000616613539 349978898 /nfs/dbraw/zinc/97/88/98/349978898.db2.gz VQZFHKHZQPRQLH-SSDOTTSWSA-N 0 0 210.237 0.751 10 0 BCAERN CCCOCC(=O)NCC1CC(O)C1 ZINC000233224950 490118475 /nfs/dbraw/zinc/11/84/75/490118475.db2.gz VXUFUBBMCZRDJG-UHFFFAOYSA-N 0 0 201.266 0.300 10 0 BCAERN O=C(OC1CC1)N1CCC2(C1)OCCO2 ZINC000669381747 537997603 /nfs/dbraw/zinc/99/76/03/537997603.db2.gz UGNTYDCJRLYPPM-UHFFFAOYSA-N 0 0 213.233 0.734 10 0 BCAERN NS(=O)(=O)Cc1cccc2c1CCOC2 ZINC000725244508 537998322 /nfs/dbraw/zinc/99/83/22/537998322.db2.gz IXRSJLPZSGVNMD-UHFFFAOYSA-N 0 0 227.285 0.548 10 0 BCAERN CCOC(=O)C1(C(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000725244617 537998343 /nfs/dbraw/zinc/99/83/43/537998343.db2.gz ZVQPKVOCYLEHSP-UHFFFAOYSA-N 0 0 241.287 0.879 10 0 BCAERN CN(C)C(=O)N[C@H]1CC[C@@H](CO)CC1 ZINC000152771589 362871875 /nfs/dbraw/zinc/87/18/75/362871875.db2.gz UYKMHASZOOFPAC-KYZUINATSA-N 0 0 200.282 0.809 10 0 BCAERN O=C1C/C(=C\c2ccc(O)cc2O)C(=O)N1 ZINC000225023556 348274463 /nfs/dbraw/zinc/27/44/63/348274463.db2.gz PTHHGONJHHJYIU-XVNBXDOJSA-N 0 0 219.196 0.528 10 0 BCAERN Cc1cccnc1NC(=O)C1=NNC(=O)CC1 ZINC000035133929 179387925 /nfs/dbraw/zinc/38/79/25/179387925.db2.gz BVJGDWTUNYVMIH-UHFFFAOYSA-N 0 0 232.243 0.595 10 0 BCAERN Cc1cccnc1Nc1nc[nH]c(=O)c1N ZINC000040758134 179395125 /nfs/dbraw/zinc/39/51/25/179395125.db2.gz UNZRFHYYDMAVGZ-UHFFFAOYSA-N 0 0 217.232 0.799 10 0 BCAERN Cc1cccnc1NC(=O)c1n[nH]c(N)n1 ZINC000055164500 179393907 /nfs/dbraw/zinc/39/39/07/179393907.db2.gz OPBHGRXUIMCQGM-UHFFFAOYSA-N 0 0 218.220 0.343 10 0 BCAERN CC(=O)O[C@H]1Oc2ccccc2NC1=O ZINC000014443639 362884877 /nfs/dbraw/zinc/88/48/77/362884877.db2.gz UPZQKQYNCLTMCB-JTQLQIEISA-N 0 0 207.185 0.907 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000122083492 362909116 /nfs/dbraw/zinc/90/91/16/362909116.db2.gz DEHFRRCBVMRYMR-VHSXEESVSA-N 0 0 215.293 0.831 10 0 BCAERN Cc1ccc(F)cc1S(=O)(=O)NN ZINC000037377070 348383027 /nfs/dbraw/zinc/38/30/27/348383027.db2.gz XQHVEOOFJRZIHO-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN O=c1[nH]nc2cc(-c3cccnc3)ncn21 ZINC000045955556 187395148 /nfs/dbraw/zinc/39/51/48/187395148.db2.gz DNFUJRZYOFJZKS-UHFFFAOYSA-N 0 0 213.200 0.480 10 0 BCAERN O=C([O-])[C@H]([C@H]1CCOC1)[NH+]1CCCCC1 ZINC000037362064 348355800 /nfs/dbraw/zinc/35/58/00/348355800.db2.gz RCMHLIKSBVMBCL-UWVGGRQHSA-N 0 0 213.277 0.962 10 0 BCAERN CC(=O)CC(=O)NC(=O)c1ccccn1 ZINC000196710354 187396655 /nfs/dbraw/zinc/39/66/55/187396655.db2.gz ZTAMCHPWFDCPGF-UHFFFAOYSA-N 0 0 206.201 0.317 10 0 BCAERN CC[C@@]1(C(=O)OC)O[C@@]1(C)c1cn(C)cn1 ZINC000669382749 538004502 /nfs/dbraw/zinc/00/45/02/538004502.db2.gz LERHQMGJUGIWEX-QWRGUYRKSA-N 0 0 224.260 0.987 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCOC[C@H]2OC ZINC000669382697 538004521 /nfs/dbraw/zinc/00/45/21/538004521.db2.gz JMFKGIJLGUJMKP-FBIMIBRVSA-N 0 0 230.260 0.513 10 0 BCAERN COC[C@H](C)NCC(=O)OC(C)(C)C ZINC000037394174 348404643 /nfs/dbraw/zinc/40/46/43/348404643.db2.gz ZHTAOTUTSJZNJT-QMMMGPOBSA-N 0 0 203.282 0.953 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)C[C@@H]1CCCO1 ZINC000669382685 538005140 /nfs/dbraw/zinc/00/51/40/538005140.db2.gz IYAULVINAGDCQS-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN Cc1ccncc1NC(=O)C(=O)N[C@@H]1C[C@@H]1C ZINC000105537564 179490671 /nfs/dbraw/zinc/49/06/71/179490671.db2.gz CJQFSQRLWIMFST-DTWKUNHWSA-N 0 0 233.271 0.853 10 0 BCAERN COC(=O)[C@@H]1C(=O)CC(C)(C)N(O)C1(C)C ZINC000205414359 348512441 /nfs/dbraw/zinc/51/24/41/348512441.db2.gz OCIVDEYOYRSQIF-QMMMGPOBSA-N 0 0 228.268 0.953 10 0 BCAERN N#Cc1ccc(N2CC[C@H](CCO)C2)nn1 ZINC000396936274 349999383 /nfs/dbraw/zinc/99/93/83/349999383.db2.gz DOXZPHPAVUMUTH-SECBINFHSA-N 0 0 218.260 0.557 10 0 BCAERN COC(=O)c1cncnc1NC1CC(CO)C1 ZINC000596570531 348590978 /nfs/dbraw/zinc/59/09/78/348590978.db2.gz YYUHYRZGOXIGDX-UHFFFAOYSA-N 0 0 237.259 0.446 10 0 BCAERN COC(=O)[C@@]1(C)O[C@]12CCCS(=O)(=O)CC2 ZINC000669383634 538011183 /nfs/dbraw/zinc/01/11/83/538011183.db2.gz UFAYHHLNRHJNEM-ZJUUUORDSA-N 0 0 248.300 0.286 10 0 BCAERN CCCn1ncnc1Cn1cnc(N)c1 ZINC000725247428 538011315 /nfs/dbraw/zinc/01/13/15/538011315.db2.gz XCTMNSPXJHEJEE-UHFFFAOYSA-N 0 0 206.253 0.515 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1cnc(N)c1 ZINC000725247269 538011514 /nfs/dbraw/zinc/01/15/14/538011514.db2.gz FUCSRBKAYZUQOB-MRVPVSSYSA-N 0 0 210.281 0.626 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCc1ncccc1C2 ZINC000669384136 538012648 /nfs/dbraw/zinc/01/26/48/538012648.db2.gz OGQNQBDYNDVARY-JQWIXIFHSA-N 0 0 219.240 0.881 10 0 BCAERN CC[C@@H]1COC[C@]12O[C@]2(Cl)C(=O)OC ZINC000669384334 538015787 /nfs/dbraw/zinc/01/57/87/538015787.db2.gz TVYHXDKXTTYFQU-BWVDBABLSA-N 0 0 220.652 0.920 10 0 BCAERN CC[C@]1(C(=O)OC)OC12CCOCC2 ZINC000669384370 538015343 /nfs/dbraw/zinc/01/53/43/538015343.db2.gz UQYLFDAWIOFLPY-SNVBAGLBSA-N 0 0 200.234 0.888 10 0 BCAERN COCC[C@@H](C)n1cc(N)c(=O)[nH]c1=O ZINC000725248831 538017796 /nfs/dbraw/zinc/01/77/96/538017796.db2.gz AXFWWKKPXAIMIP-ZCFIWIBFSA-N 0 0 213.237 0.129 10 0 BCAERN CC(C)NS(=O)(=O)CCO[C@H]1CCOC1 ZINC000669384904 538018034 /nfs/dbraw/zinc/01/80/34/538018034.db2.gz MDMJKYUVOQKMRE-VIFPVBQESA-N 0 0 237.321 0.120 10 0 BCAERN COCC[C@H](C)n1cc(N)c(=O)[nH]c1=O ZINC000725248830 538018241 /nfs/dbraw/zinc/01/82/41/538018241.db2.gz AXFWWKKPXAIMIP-LURJTMIESA-N 0 0 213.237 0.129 10 0 BCAERN CC(C)NS(=O)(=O)CCO[C@@H]1CCOC1 ZINC000669384903 538018308 /nfs/dbraw/zinc/01/83/08/538018308.db2.gz MDMJKYUVOQKMRE-SECBINFHSA-N 0 0 237.321 0.120 10 0 BCAERN Nc1nc(Br)n([C@@H]2CCCOC2)n1 ZINC000725248783 538018696 /nfs/dbraw/zinc/01/86/96/538018696.db2.gz NJJFMJXROAUMFQ-RXMQYKEDSA-N 0 0 247.096 0.974 10 0 BCAERN COC(=O)[C@@H](CC(C)C)n1cc(N)nn1 ZINC000725249649 538020988 /nfs/dbraw/zinc/02/09/88/538020988.db2.gz GRAVPPODACAGJA-SSDOTTSWSA-N 0 0 212.253 0.621 10 0 BCAERN CCC[C@@H](C(=O)OCC)n1cc(N)nn1 ZINC000725249668 538021098 /nfs/dbraw/zinc/02/10/98/538021098.db2.gz HRPNVVCBIUJHJQ-ZETCQYMHSA-N 0 0 212.253 0.765 10 0 BCAERN Cc1cnn(Cc2nnnn2CC(F)(F)F)c1 ZINC000191499261 179743879 /nfs/dbraw/zinc/74/38/79/179743879.db2.gz QJQWJHSQTQNAFZ-UHFFFAOYSA-N 0 0 246.196 0.789 10 0 BCAERN C[C@H](Nc1ccc(C(N)=S)cc1)C(N)=O ZINC000035795968 187413908 /nfs/dbraw/zinc/41/39/08/187413908.db2.gz JKVAEPUOPQNOEK-LURJTMIESA-N 0 0 223.301 0.607 10 0 BCAERN Cc1cn(Cc2cn(C)nc2C)nc1N ZINC000725249832 538023437 /nfs/dbraw/zinc/02/34/37/538023437.db2.gz KCQMAPVCYMCYSP-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN CC(C)(C)C(=O)N1CCC(CO)(CO)CC1 ZINC000616574200 349077168 /nfs/dbraw/zinc/07/71/68/349077168.db2.gz YALRRXBCCSRHOP-UHFFFAOYSA-N 0 0 229.320 0.626 10 0 BCAERN CCOC(=O)[C@@H]1Cc2ccc(O)cc2CN1 ZINC000394661032 349086244 /nfs/dbraw/zinc/08/62/44/349086244.db2.gz DKVDNEJRIFFXAX-NSHDSACASA-N 0 0 221.256 0.970 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1cc(C(N)=O)cn1C ZINC000151210525 538024733 /nfs/dbraw/zinc/02/47/33/538024733.db2.gz LOBUPJWWJVXQPN-POYBYMJQSA-N 0 0 221.260 0.262 10 0 BCAERN CC(C)CCNC(=O)Cn1ncc(N)n1 ZINC000725250376 538026506 /nfs/dbraw/zinc/02/65/06/538026506.db2.gz HVUDPCWUWXOWOE-UHFFFAOYSA-N 0 0 211.269 0.023 10 0 BCAERN Cc1nc(Cn2ncc(N)n2)sc1C ZINC000725250448 538026768 /nfs/dbraw/zinc/02/67/68/538026768.db2.gz IYNADYKOVYIILJ-UHFFFAOYSA-N 0 0 209.278 0.982 10 0 BCAERN Nc1cnn(CCOc2ccccc2)n1 ZINC000725250698 538027653 /nfs/dbraw/zinc/02/76/53/538027653.db2.gz OSMOYSSOLKHOGT-UHFFFAOYSA-N 0 0 204.233 0.939 10 0 BCAERN CC[C@@H](O)[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251482 538029528 /nfs/dbraw/zinc/02/95/28/538029528.db2.gz IUYBRBVRBQMFJI-VXNVDRBHSA-N 0 0 232.305 0.619 10 0 BCAERN COC(=O)[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251042 538029558 /nfs/dbraw/zinc/02/95/58/538029558.db2.gz UHVLEUIJFAZCKP-ZCFIWIBFSA-N 0 0 232.261 0.021 10 0 BCAERN C[C@@H](O)C[C@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725251021 538029576 /nfs/dbraw/zinc/02/95/76/538029576.db2.gz CTQZKTQSERIYKH-JGVFFNPUSA-N 0 0 232.305 0.619 10 0 BCAERN O[C@]1(COc2cccc(F)c2)C[NH2+]CCOC1 ZINC000616579485 349163787 /nfs/dbraw/zinc/16/37/87/349163787.db2.gz RDYBTAMVERBJFU-GFCCVEGCSA-N 0 0 241.262 0.555 10 0 BCAERN O[C@@]1(COc2cccc(F)c2)C[NH2+]CCOC1 ZINC000616579486 349163830 /nfs/dbraw/zinc/16/38/30/349163830.db2.gz RDYBTAMVERBJFU-LBPRGKRZSA-N 0 0 241.262 0.555 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@@H]3CCC[C@H]3O2)n1 ZINC000725251128 538030308 /nfs/dbraw/zinc/03/03/08/538030308.db2.gz XEDUXSCEYCSBCR-XHNCKOQMSA-N 0 0 208.265 0.818 10 0 BCAERN CC[C@](C)(O)Cn1cc(S(C)(=O)=O)cn1 ZINC000725252825 538034560 /nfs/dbraw/zinc/03/45/60/538034560.db2.gz YLBVHRJSIPFROU-VIFPVBQESA-N 0 0 232.305 0.448 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)NCC1(C)COC1 ZINC000083523336 179819130 /nfs/dbraw/zinc/81/91/30/179819130.db2.gz ZZQRWLZBRXKSNS-UHFFFAOYSA-N 0 0 237.303 0.722 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCC[C@H](O)C2)c1 ZINC000725252321 538033846 /nfs/dbraw/zinc/03/38/46/538033846.db2.gz QOTKAVLYOOMAKH-IUCAKERBSA-N 0 0 244.316 0.763 10 0 BCAERN CC(=O)c1cnn(-c2ncn(C)c2C=O)c1 ZINC000725253448 538037340 /nfs/dbraw/zinc/03/73/40/538037340.db2.gz LFTQHYYEZTYGQP-UHFFFAOYSA-N 0 0 218.216 0.621 10 0 BCAERN COC(=O)c1cnn(-c2csc(C=O)n2)c1 ZINC000725253322 538036139 /nfs/dbraw/zinc/03/61/39/538036139.db2.gz FGYRCQJMMDANAZ-UHFFFAOYSA-N 0 0 237.240 0.928 10 0 BCAERN O=C1C=C(Cl)S(=O)(=O)N1C1CC1 ZINC000616583119 349309272 /nfs/dbraw/zinc/30/92/72/349309272.db2.gz XFEKYMSHMGTJPV-UHFFFAOYSA-N 0 0 207.638 0.401 10 0 BCAERN Cc1nc(-c2ccccn2)cc2n[nH]c(=O)n21 ZINC000045955768 179867836 /nfs/dbraw/zinc/86/78/36/179867836.db2.gz WXOPCFLNHDPNSI-UHFFFAOYSA-N 0 0 227.227 0.788 10 0 BCAERN O[C@@H]1CCOC[C@@H]1OC[C@@H]1CCCO1 ZINC000217020707 350030249 /nfs/dbraw/zinc/03/02/49/350030249.db2.gz CSUPPVHKBJSBEL-AEJSXWLSSA-N 0 0 202.250 0.332 10 0 BCAERN COC(C)(C)CC1N=NC(=S)N1N ZINC000230939179 350081538 /nfs/dbraw/zinc/08/15/38/350081538.db2.gz QLUVJRYRJVPIPS-UHFFFAOYSA-N 0 0 202.283 0.248 10 0 BCAERN COC(=O)c1nn(C)c(N)c1[C@H]1CCOC1 ZINC000725254403 538047420 /nfs/dbraw/zinc/04/74/20/538047420.db2.gz NVYZEMOCRXAIMC-LURJTMIESA-N 0 0 225.248 0.293 10 0 BCAERN CCO[C@@]1(C(=O)N2CCCCN2)CCOC1 ZINC000402203729 350042937 /nfs/dbraw/zinc/04/29/37/350042937.db2.gz HJIMVUIOLQCISD-NSHDSACASA-N 0 0 228.292 0.309 10 0 BCAERN CCOC(=O)C(NC(C)=O)=C([O-])C(F)(F)F ZINC000217363268 350052124 /nfs/dbraw/zinc/05/21/24/350052124.db2.gz GFSOTHVPRBQQSH-RXMQYKEDSA-N 0 0 241.165 0.186 10 0 BCAERN CO[C@H]1O[C@@H](C)[C@@H]2OC(C)(C)O[C@H]2[C@H]1O ZINC000616591080 350071077 /nfs/dbraw/zinc/07/10/77/350071077.db2.gz UONDNTMXANWPHZ-BGKGJTHRSA-N 0 0 218.249 0.259 10 0 BCAERN Cc1n[nH]cc1C(=O)N1CC(n2cccn2)C1 ZINC000604324981 350103163 /nfs/dbraw/zinc/10/31/63/350103163.db2.gz KQICLAZRDVBGJS-UHFFFAOYSA-N 0 0 231.259 0.612 10 0 BCAERN O=C1N[C@@H](O)c2c1c(Cl)nc(F)c2F ZINC000218217038 350086411 /nfs/dbraw/zinc/08/64/11/350086411.db2.gz OJKXBPMNEIRBIC-LURJTMIESA-N 0 0 220.562 0.748 10 0 BCAERN Cc1nc(N)sc1S[C@H](C)C(N)=O ZINC000020422429 180000422 /nfs/dbraw/zinc/00/04/22/180000422.db2.gz FQGGNBAEPYYHGR-SCSAIBSYSA-N 0 0 217.319 1.000 10 0 BCAERN COc1ccc(C(=O)C[C@H]([NH3+])C(=O)[O-])cc1F ZINC000057955602 187438283 /nfs/dbraw/zinc/43/82/83/187438283.db2.gz BAAJGKMNWQDCHZ-QMMMGPOBSA-N 0 0 241.218 0.819 10 0 BCAERN Cc1nc(N[C@@H]2C[C@H]2C)sc1S(N)(=O)=O ZINC000336716856 180024165 /nfs/dbraw/zinc/02/41/65/180024165.db2.gz XOVGGZVTVJWUDZ-INEUFUBQSA-N 0 0 247.345 0.919 10 0 BCAERN Cc1nc([C@@H](C)NCC(=O)NC(N)=O)cs1 ZINC000309552682 180034945 /nfs/dbraw/zinc/03/49/45/180034945.db2.gz ITGFOKYIEQXPKL-RXMQYKEDSA-N 0 0 242.304 0.297 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC1CC(C)(C)C1 ZINC000395205166 490325321 /nfs/dbraw/zinc/32/53/21/490325321.db2.gz IXWXMQUSHJIGGT-SCZZXKLOSA-N 0 0 226.320 0.668 10 0 BCAERN Cc1nc([C@H](C)N)ncc1S(C)(=O)=O ZINC000082370337 180047760 /nfs/dbraw/zinc/04/77/60/180047760.db2.gz NNBSVPACPBFYBT-YFKPBYRVSA-N 0 0 215.278 0.208 10 0 BCAERN COC(=O)[C@H](N)[C@@H](C)n1ncc(Cl)c1C ZINC000725256166 538055386 /nfs/dbraw/zinc/05/53/86/538055386.db2.gz XTXPSFBBUUSDFJ-HTRCEHHLSA-N 0 0 231.683 0.906 10 0 BCAERN NS(=O)(=O)Cc1ccc(Br)o1 ZINC000050350087 538055844 /nfs/dbraw/zinc/05/58/44/538055844.db2.gz GSRNMAOERCWRSL-UHFFFAOYSA-N 0 0 240.078 0.831 10 0 BCAERN Cc1nc2c(c(=O)n1C)[C@@H](CCO)C(=O)S2 ZINC000100286137 180068054 /nfs/dbraw/zinc/06/80/54/180068054.db2.gz KGTSDASCSXJZEN-ZCFIWIBFSA-N 0 0 240.284 0.187 10 0 BCAERN Cc1nc2ccccc2nc1[C@@H](O)CO ZINC000090697445 180106093 /nfs/dbraw/zinc/10/60/93/180106093.db2.gz QBUKUSLUHOGZCT-JTQLQIEISA-N 0 0 204.229 0.964 10 0 BCAERN COC(=O)c1cn(CCn2cc(C)cn2)nn1 ZINC000304400357 350156058 /nfs/dbraw/zinc/15/60/58/350156058.db2.gz OAKBKYIILXVUPT-UHFFFAOYSA-N 0 0 235.247 0.270 10 0 BCAERN CCCC[C@@]1(C)C(=O)CS(=O)(=O)N1C ZINC000725256536 538057723 /nfs/dbraw/zinc/05/77/23/538057723.db2.gz SQOOCUVREFXLJX-VIFPVBQESA-N 0 0 219.306 0.780 10 0 BCAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)c1ccon1 ZINC000081587792 180110525 /nfs/dbraw/zinc/11/05/25/180110525.db2.gz OIYHEGOLRLZKPD-MRVPVSSYSA-N 0 0 247.258 0.839 10 0 BCAERN Cc1nc2n(c1S(N)(=O)=O)CCCC2 ZINC000238857059 180111203 /nfs/dbraw/zinc/11/12/03/180111203.db2.gz XYKCJXLRGAYRTJ-UHFFFAOYSA-N 0 0 215.278 0.175 10 0 BCAERN Cc1nc2ccccc2n(CC(N)=O)c1=O ZINC000000366689 180101483 /nfs/dbraw/zinc/10/14/83/180101483.db2.gz DORABKIMFQQELF-UHFFFAOYSA-N 0 0 217.228 0.190 10 0 BCAERN NS(=O)(=O)c1cnccc1Br ZINC000033966738 350170170 /nfs/dbraw/zinc/17/01/70/350170170.db2.gz PXYZMOHBVKYFKN-UHFFFAOYSA-N 0 0 237.078 0.492 10 0 BCAERN Cc1ncc(C(=O)N[C@H](C)[C@H](C)O)s1 ZINC000307116751 180133303 /nfs/dbraw/zinc/13/33/03/180133303.db2.gz PAJFGIGJMPDNPY-RITPCOANSA-N 0 0 214.290 0.951 10 0 BCAERN CSc1nccc(N2CC(CO)C2)n1 ZINC000095076696 191053892 /nfs/dbraw/zinc/05/38/92/191053892.db2.gz FOBYSICDPVPSPP-UHFFFAOYSA-N 0 0 211.290 0.627 10 0 BCAERN CO[C@H](C)C(=O)[C@@H](C)C(=O)[C@H]1CCOC1 ZINC000725257289 538064895 /nfs/dbraw/zinc/06/48/95/538064895.db2.gz NPJIZJWJZCLBPI-HLTSFMKQSA-N 0 0 214.261 0.832 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000336212992 180119616 /nfs/dbraw/zinc/11/96/16/180119616.db2.gz XEBPLEIPTLPWHR-OIBJUYFYSA-N 0 0 223.276 0.902 10 0 BCAERN Cc1nc[nH]c1CNCc1nncn1C ZINC000054796871 180121707 /nfs/dbraw/zinc/12/17/07/180121707.db2.gz BWWJTNOHIZWOEM-UHFFFAOYSA-N 0 0 206.253 0.136 10 0 BCAERN Cc1nc(CN[C@@H]2CCCNC2=O)c[nH]1 ZINC000054822575 180155869 /nfs/dbraw/zinc/15/58/69/180155869.db2.gz NQHBHNGRACYBIA-SECBINFHSA-N 0 0 208.265 0.086 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C1CC1 ZINC000725257598 538067515 /nfs/dbraw/zinc/06/75/15/538067515.db2.gz SMEGGOZSJJTSQH-UHFFFAOYSA-N 0 0 204.237 0.596 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCO[C@@H](C)C1 ZINC000038094810 180164217 /nfs/dbraw/zinc/16/42/17/180164217.db2.gz NTEUKRCOBDOULQ-QMMMGPOBSA-N 0 0 235.287 0.833 10 0 BCAERN CONC(=O)c1c[nH]c(=O)c(Cl)c1 ZINC000054148437 350197127 /nfs/dbraw/zinc/19/71/27/350197127.db2.gz VQJFKXFIEOJIMJ-UHFFFAOYSA-N 0 0 202.597 0.320 10 0 BCAERN Cc1ncc([C@@H]2NC(=O)[C@H]3COCCN32)s1 ZINC000093883949 180173313 /nfs/dbraw/zinc/17/33/13/180173313.db2.gz WAQUPCREWDXTSG-VXNVDRBHSA-N 0 0 239.300 0.281 10 0 BCAERN Cc1nccc(CNCc2nncn2C)n1 ZINC000054790773 180191083 /nfs/dbraw/zinc/19/10/83/180191083.db2.gz LKKIPBZHXZJPPF-UHFFFAOYSA-N 0 0 218.264 0.203 10 0 BCAERN Cc1nccc(CNCc2ncc[nH]2)n1 ZINC000049715613 180191111 /nfs/dbraw/zinc/19/11/11/180191111.db2.gz CETFYRKLMJABCM-UHFFFAOYSA-N 0 0 203.249 0.798 10 0 BCAERN Cc1nccc(CN[C@@H]2CCS(=O)(=O)C2)n1 ZINC000038037823 180191472 /nfs/dbraw/zinc/19/14/72/180191472.db2.gz CURDECZVJMZRCI-SNVBAGLBSA-N 0 0 241.316 0.062 10 0 BCAERN CCn1c(C)nnc1CN(C)C[C@H](O)C1CC1 ZINC000304789041 490386862 /nfs/dbraw/zinc/38/68/62/490386862.db2.gz QMVDLZUKYNMUDN-NSHDSACASA-N 0 0 238.335 0.809 10 0 BCAERN Cc1nccn1-c1ncnc2nc[nH]c21 ZINC000034076488 180231058 /nfs/dbraw/zinc/23/10/58/180231058.db2.gz TXJAFEHFFMTVNE-UHFFFAOYSA-N 0 0 200.205 0.847 10 0 BCAERN Cc1nccn1-c1ncnc2c1cnn2C ZINC000041495779 180231367 /nfs/dbraw/zinc/23/13/67/180231367.db2.gz UAZYZXXJKWCHTO-UHFFFAOYSA-N 0 0 214.232 0.857 10 0 BCAERN O[C@H]1COC[C@H]1OC1CCC2(CC1)OCCO2 ZINC000304194182 350238432 /nfs/dbraw/zinc/23/84/32/350238432.db2.gz BBLAAGHTPJFXCO-WDEREUQCSA-N 0 0 244.287 0.448 10 0 BCAERN Cc1ccnc(NC(=O)c2cnn(C)c2)n1 ZINC000027937898 350241256 /nfs/dbraw/zinc/24/12/56/350241256.db2.gz PXIXRSYSYXTBOG-UHFFFAOYSA-N 0 0 217.232 0.771 10 0 BCAERN Cc1nccn1CCCSC[C@H](O)CO ZINC000267261119 180248009 /nfs/dbraw/zinc/24/80/09/180248009.db2.gz QEOZESSYOZOUQG-SNVBAGLBSA-N 0 0 230.333 0.668 10 0 BCAERN Cc1nccn1CC[N@H+]1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000104217582 180255398 /nfs/dbraw/zinc/25/53/98/180255398.db2.gz ZQTKMNYLACAKCO-GXSJLCMTSA-N 0 0 237.303 0.844 10 0 BCAERN CC(C)NC(=O)N=S1(=O)CCNCC1 ZINC000725261154 538085811 /nfs/dbraw/zinc/08/58/11/538085811.db2.gz QKXDLDGEKBQQRP-UHFFFAOYSA-N 0 0 219.310 0.176 10 0 BCAERN C[C@@H]1CCC[C@@H]([C@](O)(C[NH3+])CC(=O)[O-])C1 ZINC000725260421 538082292 /nfs/dbraw/zinc/08/22/92/538082292.db2.gz ROWBYLOGGGXTHS-FXPVBKGRSA-N 0 0 215.293 0.977 10 0 BCAERN Cc1nccn1C[C@H]1CCCN1S(C)(=O)=O ZINC000173742916 180269687 /nfs/dbraw/zinc/26/96/87/180269687.db2.gz JKKQUNIOPQBCNJ-SNVBAGLBSA-N 0 0 243.332 0.616 10 0 BCAERN CC(=O)O[C@@H]1OC(=O)[C@@H](C)[C@]1(C)C(C)=O ZINC000223566744 350279512 /nfs/dbraw/zinc/27/95/12/350279512.db2.gz UJNBXNWRTVYPJC-UAINPKIQSA-N 0 0 214.217 0.664 10 0 BCAERN CC(=O)O[C@@H]1OC(=O)[C@H](C)[C@]1(C)C(C)=O ZINC000223566800 350279618 /nfs/dbraw/zinc/27/96/18/350279618.db2.gz UJNBXNWRTVYPJC-MPWNKIQUSA-N 0 0 214.217 0.664 10 0 BCAERN Cc1ncnc(C)c1C(=O)N1CCC(=O)CC1 ZINC000095630574 180291538 /nfs/dbraw/zinc/29/15/38/180291538.db2.gz AJHNINIQLLSGRM-UHFFFAOYSA-N 0 0 233.271 0.899 10 0 BCAERN COC(=O)c1ccnc(C(=O)OC)c1N ZINC000039084123 350327824 /nfs/dbraw/zinc/32/78/24/350327824.db2.gz KMHOHYPNROGYKT-UHFFFAOYSA-N 0 0 210.189 0.237 10 0 BCAERN CC(C)C[NH+]1CCN(C[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000725265268 538091564 /nfs/dbraw/zinc/09/15/64/538091564.db2.gz VOIHUGKREAWHEG-VXGBXAGGSA-N 0 0 240.347 0.981 10 0 BCAERN Cc1nn(C)c(C)c1C1N=NC(=S)N1N ZINC000026515021 180333189 /nfs/dbraw/zinc/33/31/89/180333189.db2.gz JHSFFUKQCIBPPO-UHFFFAOYSA-N 0 0 224.293 0.298 10 0 BCAERN Cc1nn(C)c(N[C@H](C)C(=O)N(C)C)c1N ZINC000042561882 180360304 /nfs/dbraw/zinc/36/03/04/180360304.db2.gz RBAXUZLHXOEXSP-SSDOTTSWSA-N 0 0 225.296 0.199 10 0 BCAERN Cc1nn(C)c(N(C)CC(=O)N(C)C)c1C=O ZINC000037271133 180351309 /nfs/dbraw/zinc/35/13/09/180351309.db2.gz CDABHCYISHDJRQ-UHFFFAOYSA-N 0 0 238.291 0.065 10 0 BCAERN Cc1nn(C)c(N2CCC(CO)CC2)c1N ZINC000036749245 180355232 /nfs/dbraw/zinc/35/52/32/180355232.db2.gz XSBDHDCLTSLVQG-UHFFFAOYSA-N 0 0 224.308 0.519 10 0 BCAERN Cc1nn(C)c(N2C[C@@H](C)OC[C@@H]2C)c1CO ZINC000035788019 180356181 /nfs/dbraw/zinc/35/61/81/180356181.db2.gz ZWPYAZZHTUTRBA-DTWKUNHWSA-N 0 0 239.319 0.834 10 0 BCAERN Cc1nn(C)c(N[C@@H](C)C(=O)N(C)C)c1N ZINC000042561880 180357811 /nfs/dbraw/zinc/35/78/11/180357811.db2.gz RBAXUZLHXOEXSP-ZETCQYMHSA-N 0 0 225.296 0.199 10 0 BCAERN Cc1nn(C)c(NCCn2ccnc2)c1N ZINC000041050929 180358266 /nfs/dbraw/zinc/35/82/66/180358266.db2.gz JRUIZQZVACXOKQ-UHFFFAOYSA-N 0 0 220.280 0.619 10 0 BCAERN Cc1nn(C)c(NC[C@H]2COCCO2)c1N ZINC000038062638 180358432 /nfs/dbraw/zinc/35/84/32/180358432.db2.gz YSMWONRFFSBPBK-QMMMGPOBSA-N 0 0 226.280 0.138 10 0 BCAERN Cc1nn(C)c(NCCc2nncn2C)c1N ZINC000104051875 180358647 /nfs/dbraw/zinc/35/86/47/180358647.db2.gz MIIOEFMROPQBBW-UHFFFAOYSA-N 0 0 235.295 0.094 10 0 BCAERN Cc1nn(C)c(N[C@H]2CCCNC2=O)c1N ZINC000050397398 180359514 /nfs/dbraw/zinc/35/95/14/180359514.db2.gz LESLZNSLTSXOHP-ZETCQYMHSA-N 0 0 223.280 0.001 10 0 BCAERN CC1(C(N)=S)CCN(C(N)=O)CC1 ZINC000226322941 350418675 /nfs/dbraw/zinc/41/86/75/350418675.db2.gz NKPSIFWDGZKFFJ-UHFFFAOYSA-N 0 0 201.295 0.453 10 0 BCAERN CCOC(=O)c1nn(-c2cnccn2)c(N)c1C ZINC000725265337 538092217 /nfs/dbraw/zinc/09/22/17/538092217.db2.gz FCCGXVIKENPVLL-UHFFFAOYSA-N 0 0 247.258 0.730 10 0 BCAERN Cc1nn(C)c(C)c1C[NH2+]C(C)(C)CO ZINC000020196859 180339611 /nfs/dbraw/zinc/33/96/11/180339611.db2.gz DHJCCURGVKCNBL-UHFFFAOYSA-N 0 0 211.309 0.897 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)[C@@H](O)c1ccncc1 ZINC000725264602 538091722 /nfs/dbraw/zinc/09/17/22/538091722.db2.gz XRWFGMXZYGJRRT-ZJUUUORDSA-N 0 0 238.287 0.784 10 0 BCAERN Cc1nn(C)c2cnn(CCC(N)=S)c12 ZINC000045921174 180362980 /nfs/dbraw/zinc/36/29/80/180362980.db2.gz YBQUXKZNDCCHLU-UHFFFAOYSA-N 0 0 223.305 0.754 10 0 BCAERN Cc1c(C(=O)[O-])[n+](=O)c2ccccc2n1O ZINC000033414701 350449838 /nfs/dbraw/zinc/44/98/38/350449838.db2.gz GZABCSRMMDZYRS-UHFFFAOYSA-O 0 0 221.192 0.800 10 0 BCAERN Cc1nn(C)cc1C(=O)N1CCOC[C@@H]1C ZINC000113025058 180366819 /nfs/dbraw/zinc/36/68/19/180366819.db2.gz ZKBCVPMHFUUPSF-QMMMGPOBSA-N 0 0 223.276 0.589 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000130425591 180370481 /nfs/dbraw/zinc/37/04/81/180370481.db2.gz PLUJRVOEHVTWBS-WDEREUQCSA-N 0 0 237.303 0.762 10 0 BCAERN COc1ccc(OCC[C@H](O)CO)cc1 ZINC000034493908 350469727 /nfs/dbraw/zinc/46/97/27/350469727.db2.gz TZDUCFUNYUIJLZ-VIFPVBQESA-N 0 0 212.245 0.817 10 0 BCAERN Cc1nn(CC(=O)N[C@H](C)C2CC2)c(C)c1N ZINC000035732584 180385518 /nfs/dbraw/zinc/38/55/18/180385518.db2.gz KSIAIZRBIRKJQA-SSDOTTSWSA-N 0 0 236.319 0.997 10 0 BCAERN CCOC(=O)[C@H](O)[C@H](O)c1ccccc1 ZINC000034583578 350472444 /nfs/dbraw/zinc/47/24/44/350472444.db2.gz JROKOHPROVLFFB-NXEZZACHSA-N 0 0 210.229 0.644 10 0 BCAERN COC(=O)c1[n-]n(C)c(=O)c1C1=CC[NH2+]CC1 ZINC000725264921 538093116 /nfs/dbraw/zinc/09/31/16/538093116.db2.gz VRWXJQPTQUERNS-UHFFFAOYSA-N 0 0 237.259 0.289 10 0 BCAERN Cc1nn([C@H](C)C(=O)NC2CC2)c(C)c1N ZINC000020420519 180393567 /nfs/dbraw/zinc/39/35/67/180393567.db2.gz KOFJMXPCWDMPGI-MRVPVSSYSA-N 0 0 222.292 0.922 10 0 BCAERN Cc1nnc(-c2cc(N)n[nH]2)n1C1CC1 ZINC000070647457 180394362 /nfs/dbraw/zinc/39/43/62/180394362.db2.gz XTWWTSOCCYHPAX-UHFFFAOYSA-N 0 0 204.237 0.894 10 0 BCAERN Cc1nn2c3ccccc3nc2n(C)c1=O ZINC000000546939 180394643 /nfs/dbraw/zinc/39/46/43/180394643.db2.gz REDGHDDXMBCAKD-UHFFFAOYSA-N 0 0 214.228 0.890 10 0 BCAERN Cc1nn(CC[C@H]([NH3+])C(=O)[O-])c(C)c1C ZINC000062536547 180389493 /nfs/dbraw/zinc/38/94/93/180389493.db2.gz RWYAVGZSRUKWJV-VIFPVBQESA-N 0 0 211.265 0.610 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cccnn2)C1 ZINC000616597296 350649639 /nfs/dbraw/zinc/64/96/39/350649639.db2.gz IOVYVKCPTGHADZ-JTQLQIEISA-N 0 0 221.260 0.439 10 0 BCAERN Cc1noc(C)c1CC(=O)NCc1cn[nH]c1 ZINC000037983253 180465712 /nfs/dbraw/zinc/46/57/12/180465712.db2.gz SFUHMTPZEHBVFI-UHFFFAOYSA-N 0 0 234.259 0.873 10 0 BCAERN Cc1noc(CCC(=O)N2CCC[C@@H](O)C2)n1 ZINC000035233671 180479936 /nfs/dbraw/zinc/47/99/36/180479936.db2.gz OGGJPGLZUVLQGE-SECBINFHSA-N 0 0 239.275 0.294 10 0 BCAERN COC(=O)[C@@H]1CCCCN1S(=O)(=O)C1CC1 ZINC000097602673 350710002 /nfs/dbraw/zinc/71/00/02/350710002.db2.gz SUZCBDAMAOSXCR-VIFPVBQESA-N 0 0 247.316 0.506 10 0 BCAERN CC[C@@H]1C[N@@H+]([C@@H]2CC[C@H]2C(=O)[O-])CCO1 ZINC000251896860 362979847 /nfs/dbraw/zinc/97/98/47/362979847.db2.gz WLSIMVUWNBCQQH-OPRDCNLKSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H](CO)C1CCC1 ZINC000617315378 350724521 /nfs/dbraw/zinc/72/45/21/350724521.db2.gz RXGIFOSWEZCGNF-IEBDPFPHSA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)c1cnn(C)n1 ZINC000306673984 350820298 /nfs/dbraw/zinc/82/02/98/350820298.db2.gz PADOUKSOXKQYQG-VXNVDRBHSA-N 0 0 209.249 0.813 10 0 BCAERN Cc1nc(NC[C@@H](O)C(N)=O)sc1C ZINC000228596985 350822397 /nfs/dbraw/zinc/82/23/97/350822397.db2.gz RXUYNPXXOHICAX-ZCFIWIBFSA-N 0 0 215.278 0.018 10 0 BCAERN COC(=O)Cc1cc(OC)cc(N)c1O ZINC000167918458 350784470 /nfs/dbraw/zinc/78/44/70/350784470.db2.gz ZOBNBDDRGDAWTJ-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1cccnc1N ZINC000616602943 350788945 /nfs/dbraw/zinc/78/89/45/350788945.db2.gz WNPAJVMYJZKFRK-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCNC[C@H]1c1ccccc1C(N)=O ZINC000616604784 350793232 /nfs/dbraw/zinc/79/32/32/350793232.db2.gz NKTKDHXRTZKQRS-LBPRGKRZSA-N 0 0 247.298 0.278 10 0 BCAERN OCC[N@@H+]1CCCCC[C@@H]1c1nnn[n-]1 ZINC000616604455 350793324 /nfs/dbraw/zinc/79/33/24/350793324.db2.gz DFDCSBGDEBLFPJ-MRVPVSSYSA-N 0 0 211.269 0.109 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1conn1 ZINC000616609510 350802626 /nfs/dbraw/zinc/80/26/26/350802626.db2.gz CPSAGMSALXEQPF-ZETCQYMHSA-N 0 0 217.250 0.166 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccno1 ZINC000616610846 350806678 /nfs/dbraw/zinc/80/66/78/350806678.db2.gz YLNVGIHUYADXMM-ZETCQYMHSA-N 0 0 216.262 0.771 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1cccc(N)n1 ZINC000616610150 350807973 /nfs/dbraw/zinc/80/79/73/350807973.db2.gz NUEOCQVGVVGXCT-VIFPVBQESA-N 0 0 241.316 0.760 10 0 BCAERN CC(=O)N1CC[C@H](c2cccc(N)n2)C1 ZINC000616611464 350809147 /nfs/dbraw/zinc/80/91/47/350809147.db2.gz DZXAUVBCDKWVPQ-VIFPVBQESA-N 0 0 205.261 1.000 10 0 BCAERN CC(=O)N1CC[C@@H](c2cccc(N)n2)C1 ZINC000616611459 350809337 /nfs/dbraw/zinc/80/93/37/350809337.db2.gz DZXAUVBCDKWVPQ-SECBINFHSA-N 0 0 205.261 1.000 10 0 BCAERN CCOC(=O)C[C@H](C)CNC(=O)[C@@H](C)COC ZINC000089991839 362984773 /nfs/dbraw/zinc/98/47/73/362984773.db2.gz QLZKXQNHARKHIL-UWVGGRQHSA-N 0 0 245.319 0.974 10 0 BCAERN CCC[S@](=O)N1CC[C@H](C)[C@H](O)C1 ZINC000306678436 350832570 /nfs/dbraw/zinc/83/25/70/350832570.db2.gz AXZTXMGCKQOVRQ-RWEMILLDSA-N 0 0 205.323 0.763 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1cocn1 ZINC000616615152 350845560 /nfs/dbraw/zinc/84/55/60/350845560.db2.gz HDJDRNDZFIQCKE-MRVPVSSYSA-N 0 0 231.277 0.405 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1cncnc1 ZINC000616615255 350846201 /nfs/dbraw/zinc/84/62/01/350846201.db2.gz JWEVBQZKRSGPFS-SNVBAGLBSA-N 0 0 241.316 0.963 10 0 BCAERN C[C@@H]1C[C@H]([N@@H+]2CCO[C@@H](C(=O)[O-])C2)[C@@H]1C ZINC000306694609 350846595 /nfs/dbraw/zinc/84/65/95/350846595.db2.gz UWSDSPSSAQKQIR-DOLQZWNJSA-N 0 0 213.277 0.816 10 0 BCAERN COc1nc([C@@H](O)c2nc[nH]n2)cs1 ZINC000306706677 350854639 /nfs/dbraw/zinc/85/46/39/350854639.db2.gz MDBGFQBRYCTCDV-RXMQYKEDSA-N 0 0 212.234 0.352 10 0 BCAERN Cn1ncc(C(=O)[C@@H]2CSCCO2)n1 ZINC000306734574 350904862 /nfs/dbraw/zinc/90/48/62/350904862.db2.gz UWDFYTDJMMVAGB-ZETCQYMHSA-N 0 0 213.262 0.130 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1CCC[C@H](C)C1 ZINC000252208062 350910429 /nfs/dbraw/zinc/91/04/29/350910429.db2.gz VOECMZNIHZYXLE-DTWKUNHWSA-N 0 0 221.322 0.429 10 0 BCAERN COC(=O)N1CCC[C@@H](c2cn[nH]n2)C1 ZINC000616618723 350925370 /nfs/dbraw/zinc/92/53/70/350925370.db2.gz UGOSWEMRNSWKFL-SSDOTTSWSA-N 0 0 210.237 0.751 10 0 BCAERN CS(=O)(=O)N1CCC(c2ccnnc2)CC1 ZINC000616620504 350941689 /nfs/dbraw/zinc/94/16/89/350941689.db2.gz OOBQKXXZGSEUDZ-UHFFFAOYSA-N 0 0 241.316 0.616 10 0 BCAERN O=S(=O)(N[C@@H]1CCCC[C@H]1O)C(F)F ZINC000052005320 350882447 /nfs/dbraw/zinc/88/24/47/350882447.db2.gz CVQXJRSRQKGBNC-PHDIDXHHSA-N 0 0 229.248 0.432 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1[C@H]1CCCC1=O ZINC000250960787 350887787 /nfs/dbraw/zinc/88/77/87/350887787.db2.gz VLMYJFXFPMEDCB-BDAKNGLRSA-N 0 0 231.317 0.780 10 0 BCAERN OCC1(Cc2cnns2)CCOCC1 ZINC000306726495 350896472 /nfs/dbraw/zinc/89/64/72/350896472.db2.gz LYQAGWIALUMBHV-UHFFFAOYSA-N 0 0 214.290 0.870 10 0 BCAERN Cc1nnsc1C[C@@]1(CO)CCOC1 ZINC000306728977 350897724 /nfs/dbraw/zinc/89/77/24/350897724.db2.gz OBRMUHBYMGGDFW-SECBINFHSA-N 0 0 214.290 0.788 10 0 BCAERN O=Cc1c[nH]nc1C1CCS(=O)(=O)CC1 ZINC000159700003 350972568 /nfs/dbraw/zinc/97/25/68/350972568.db2.gz BQCUWEVBFZCMPJ-UHFFFAOYSA-N 0 0 228.273 0.514 10 0 BCAERN O[C@@H]1CSC[C@H]1Cc1cnns1 ZINC000306764138 350995739 /nfs/dbraw/zinc/99/57/39/350995739.db2.gz YXZIOVRSQYTMNH-IYSWYEEDSA-N 0 0 202.304 0.805 10 0 BCAERN O=C(c1cnc(Cl)nc1)N1CCOC1 ZINC000306765110 351000891 /nfs/dbraw/zinc/00/08/91/351000891.db2.gz HSQQJZZPWCMCDI-UHFFFAOYSA-N 0 0 213.624 0.560 10 0 BCAERN NC(=O)N1CCC(c2ccnnc2)CC1 ZINC000616620575 350944292 /nfs/dbraw/zinc/94/42/92/350944292.db2.gz PRRFICZZFCTMHV-UHFFFAOYSA-N 0 0 206.249 0.735 10 0 BCAERN Nc1cccn(Cc2cncs2)c1=O ZINC000159617503 350953505 /nfs/dbraw/zinc/95/35/05/350953505.db2.gz OQHXDNLVZIRYDX-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN Cc1sc(C(=O)NC[C@@H](C)O)cc1N ZINC000040303427 180557637 /nfs/dbraw/zinc/55/76/37/180557637.db2.gz LMZMJHZPZBNTSA-RXMQYKEDSA-N 0 0 214.290 0.749 10 0 BCAERN O=C(NCc1cn[nH]n1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000398331342 351037196 /nfs/dbraw/zinc/03/71/96/351037196.db2.gz APFIRHDJPVOUMX-RNLVFQAGSA-N 0 0 206.249 0.467 10 0 BCAERN C[C@H]1CSC[C@@H]1N1CC(=O)NC1=O ZINC000306795328 351042889 /nfs/dbraw/zinc/04/28/89/351042889.db2.gz INWFPOCDJJFQMD-WDSKDSINSA-N 0 0 200.263 0.290 10 0 BCAERN CC(C)[S@](=O)N1CCCC[C@H]1CO ZINC000306795961 351048522 /nfs/dbraw/zinc/04/85/22/351048522.db2.gz HDSBIYBWKPDVDM-ZANVPECISA-N 0 0 205.323 0.905 10 0 BCAERN CCN1CC(NC(=O)c2nnc(Cl)s2)C1 ZINC000306806329 351056021 /nfs/dbraw/zinc/05/60/21/351056021.db2.gz JJGZUBGYBHFARF-UHFFFAOYSA-N 0 0 246.723 0.625 10 0 BCAERN C[S@@](=O)Nc1nc(Cl)ncc1F ZINC000306807952 351060237 /nfs/dbraw/zinc/06/02/37/351060237.db2.gz NOQIFWKPXJREIN-GFCCVEGCSA-N 0 0 209.633 0.975 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)CC(N)=S)C1 ZINC000129213478 351011149 /nfs/dbraw/zinc/01/11/49/351011149.db2.gz QCYSRGSBONIOHW-BQBZGAKWSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@H]1OCC[C@@]1(O)c1cnc(N)s1 ZINC000159864326 351014879 /nfs/dbraw/zinc/01/48/79/351014879.db2.gz CMELGPSCPNRZPL-XRGYYRRGSA-N 0 0 200.263 0.722 10 0 BCAERN CCOC(=O)N1CCC[C@H](C(N)=O)CC1 ZINC000616630087 351101572 /nfs/dbraw/zinc/10/15/72/351101572.db2.gz OVFKXNQUORGVHS-QMMMGPOBSA-N 0 0 214.265 0.730 10 0 BCAERN CCOC(=O)N1CCC[C@@H](C(N)=O)CC1 ZINC000616631036 351104550 /nfs/dbraw/zinc/10/45/50/351104550.db2.gz OVFKXNQUORGVHS-MRVPVSSYSA-N 0 0 214.265 0.730 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2cn[nH]c2)C1 ZINC000616632522 351112929 /nfs/dbraw/zinc/11/29/29/351112929.db2.gz KTSAFMUQUGJBHG-VIFPVBQESA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCN[C@H](c2cccnn2)C1 ZINC000616632931 351113765 /nfs/dbraw/zinc/11/37/65/351113765.db2.gz ZHKBOBYHDCMWFU-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN C[C@@H]1C[C@@H](CNc2nnnn2C)C[C@H](C)O1 ZINC000309752012 323455468 /nfs/dbraw/zinc/45/54/68/323455468.db2.gz GYWXZYMOLIPYEM-AYMMMOKOSA-N 0 0 225.296 0.826 10 0 BCAERN CNc1cccc([C@@H]2CN(C(N)=O)CCN2)c1 ZINC000616634854 351118069 /nfs/dbraw/zinc/11/80/69/351118069.db2.gz ATGDEFZLBLYYKR-NSHDSACASA-N 0 0 234.303 0.753 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccc(N)cc2)C1 ZINC000616635201 351118565 /nfs/dbraw/zinc/11/85/65/351118565.db2.gz NOOCOOKQXSVRQY-LBPRGKRZSA-N 0 0 219.288 0.762 10 0 BCAERN O=C([O-])N1CC[NH2+]C[C@H]1c1ccc(CO)cc1 ZINC000616635152 351118602 /nfs/dbraw/zinc/11/86/02/351118602.db2.gz CBHNWPRJIPCKFE-NSHDSACASA-N 0 0 236.271 0.803 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1c[nH]cn1 ZINC000616635743 351121320 /nfs/dbraw/zinc/12/13/20/351121320.db2.gz LNVOYLWFGWBPGN-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN NC(=O)N1CCN[C@H](c2ccc(N)cc2)C1 ZINC000616635810 351121352 /nfs/dbraw/zinc/12/13/52/351121352.db2.gz SQQPEGIBIMFKAJ-JTQLQIEISA-N 0 0 220.276 0.294 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cccnn1 ZINC000616636195 351124140 /nfs/dbraw/zinc/12/41/40/351124140.db2.gz RGPPCWANLJDSNB-VIFPVBQESA-N 0 0 222.248 0.189 10 0 BCAERN NC(=O)c1ccc([C@@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616636268 351124819 /nfs/dbraw/zinc/12/48/19/351124819.db2.gz UNBJRPBTFFRNSP-JTQLQIEISA-N 0 0 249.270 0.410 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1ncc[nH]1 ZINC000616623934 351090025 /nfs/dbraw/zinc/09/00/25/351090025.db2.gz PCGQAKQYZUXKHM-QMMMGPOBSA-N 0 0 244.320 0.530 10 0 BCAERN COC(=O)N1CCCCC[C@H]1S(N)(=O)=O ZINC000616624097 351091247 /nfs/dbraw/zinc/09/12/47/351091247.db2.gz SYNKYJZJYBEAPX-SSDOTTSWSA-N 0 0 236.293 0.243 10 0 BCAERN OCC[N@@H+]1CCCCC[C@H]1c1nnn[n-]1 ZINC000616624624 351092223 /nfs/dbraw/zinc/09/22/23/351092223.db2.gz DFDCSBGDEBLFPJ-QMMMGPOBSA-N 0 0 211.269 0.109 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1conn1 ZINC000616624780 351092869 /nfs/dbraw/zinc/09/28/69/351092869.db2.gz JMCQZKWLKKNIKH-MRVPVSSYSA-N 0 0 246.292 0.190 10 0 BCAERN CC(=O)N1CCC[C@@H](S(C)(=O)=O)CC1 ZINC000616627383 351094607 /nfs/dbraw/zinc/09/46/07/351094607.db2.gz LSJLAZIEYYCBDE-SECBINFHSA-N 0 0 219.306 0.432 10 0 BCAERN CO[C@H]1CCCCN(S(C)(=O)=O)C1 ZINC000616627509 351095576 /nfs/dbraw/zinc/09/55/76/351095576.db2.gz IUOBSAVDYGEPLO-QMMMGPOBSA-N 0 0 207.295 0.447 10 0 BCAERN CS(=O)(=O)N1CCCC[C@H](c2nnc[nH]2)C1 ZINC000616627531 351095891 /nfs/dbraw/zinc/09/58/91/351095891.db2.gz KCUJJTFYKWWJBY-QMMMGPOBSA-N 0 0 244.320 0.334 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2cn[nH]c2)C1 ZINC000616628101 351097868 /nfs/dbraw/zinc/09/78/68/351097868.db2.gz AOAAPFPNYJSSHY-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2cn[nH]c2)C1 ZINC000616628418 351098564 /nfs/dbraw/zinc/09/85/64/351098564.db2.gz AOAAPFPNYJSSHY-QMMMGPOBSA-N 0 0 244.320 0.183 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2cn[nH]c2)C1 ZINC000616629409 351100021 /nfs/dbraw/zinc/10/00/21/351100021.db2.gz JZZXITMAGGCMNM-SECBINFHSA-N 0 0 243.332 0.939 10 0 BCAERN CO[C@@H]1CCCCN(S(C)(=O)=O)C1 ZINC000616629368 351100331 /nfs/dbraw/zinc/10/03/31/351100331.db2.gz IUOBSAVDYGEPLO-MRVPVSSYSA-N 0 0 207.295 0.447 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2ncco2)C1 ZINC000616629387 351100386 /nfs/dbraw/zinc/10/03/86/351100386.db2.gz JJUXEGPCOBDQML-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN COC(=O)N1CCCC[C@@H](NC(C)=O)C1 ZINC000616655539 351192021 /nfs/dbraw/zinc/19/20/21/351192021.db2.gz YHFHREVANHRVBI-SECBINFHSA-N 0 0 214.265 0.743 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ncccn2)C1 ZINC000616655097 351192037 /nfs/dbraw/zinc/19/20/37/351192037.db2.gz SBYJBTAOPMNHOK-SNVBAGLBSA-N 0 0 221.260 0.787 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H]1c1ccno1 ZINC000616640929 351147895 /nfs/dbraw/zinc/14/78/95/351147895.db2.gz CJIKLRUAGIVJJH-SSDOTTSWSA-N 0 0 232.261 0.008 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1nc[nH]n1 ZINC000616642109 351152208 /nfs/dbraw/zinc/15/22/08/351152208.db2.gz VSZCBEDBLCSUEE-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ccnnc1 ZINC000616642468 351152732 /nfs/dbraw/zinc/15/27/32/351152732.db2.gz MHYTUDJHGJWZOP-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN NC(=O)N1CCOC[C@H]1c1cccc(CO)c1 ZINC000616642544 351152999 /nfs/dbraw/zinc/15/29/99/351152999.db2.gz OYVFJWFRQZGROJ-NSHDSACASA-N 0 0 236.271 0.631 10 0 BCAERN COC(=O)N1CCO[C@H](c2cnoc2)C1 ZINC000616643140 351154969 /nfs/dbraw/zinc/15/49/69/351154969.db2.gz CIQBYWQUFAPWEO-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2conn2)C1 ZINC000616655347 351192702 /nfs/dbraw/zinc/19/27/02/351192702.db2.gz XRDBPEIRASXIFV-SECBINFHSA-N 0 0 211.221 0.380 10 0 BCAERN OCc1nc(N2CC(O)C2)ccc1Cl ZINC000306841485 351156880 /nfs/dbraw/zinc/15/68/80/351156880.db2.gz BKUKKYVLGHSSMV-UHFFFAOYSA-N 0 0 214.652 0.408 10 0 BCAERN COC(=O)N1CCO[C@H](c2ncco2)C1 ZINC000616643506 351157243 /nfs/dbraw/zinc/15/72/43/351157243.db2.gz QCOYXLXJZZYSBG-ZETCQYMHSA-N 0 0 212.205 0.814 10 0 BCAERN CCOC(=O)N1CCO[C@H](C(C)=O)C1 ZINC000616643754 351157432 /nfs/dbraw/zinc/15/74/32/351157432.db2.gz YZZPZOSZHWTGGN-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cn[nH]n2)C1 ZINC000616643686 351158127 /nfs/dbraw/zinc/15/81/27/351158127.db2.gz WNZPIUIBWYEWRO-QMMMGPOBSA-N 0 0 226.236 0.335 10 0 BCAERN NC(=O)N1CCO[C@@H](OC(F)(F)F)C1 ZINC000616646931 351164218 /nfs/dbraw/zinc/16/42/18/351164218.db2.gz PNTZWXLIIUUYGR-BYPYZUCNSA-N 0 0 214.143 0.260 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccno1 ZINC000616647190 351164913 /nfs/dbraw/zinc/16/49/13/351164913.db2.gz BIBCNLGUTWDOCR-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccncc2)C1 ZINC000616644891 351165495 /nfs/dbraw/zinc/16/54/95/351165495.db2.gz DPYDXYWSHWPICT-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN OCCN1CCCOC[C@H]1OC(F)(F)F ZINC000616644881 351165795 /nfs/dbraw/zinc/16/57/95/351165795.db2.gz ISVGQPXMKBVQTC-SSDOTTSWSA-N 0 0 229.198 0.564 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cnoc2)C1 ZINC000616644834 351166171 /nfs/dbraw/zinc/16/61/71/351166171.db2.gz CXEVUMLFYGQJIJ-MRVPVSSYSA-N 0 0 232.261 0.008 10 0 BCAERN CC(C)(C)N1CCCOC[C@@H]1S(C)(=O)=O ZINC000616645169 351166752 /nfs/dbraw/zinc/16/67/52/351166752.db2.gz HKCVGDPEKFOVPT-VIFPVBQESA-N 0 0 235.349 0.878 10 0 BCAERN CC(C)N1CCO[C@@H](S(C)(=O)=O)C1 ZINC000616646104 351169700 /nfs/dbraw/zinc/16/97/00/351169700.db2.gz XJMUZVWJFKYKPE-QMMMGPOBSA-N 0 0 207.295 0.098 10 0 BCAERN CC(C)(C)OC(=O)N1CCCO[C@H](O)C1 ZINC000616653478 351193617 /nfs/dbraw/zinc/19/36/17/351193617.db2.gz XBMXYBRIMZDCDE-QMMMGPOBSA-N 0 0 217.265 0.962 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2ncc[nH]2)C1 ZINC000616650242 351173456 /nfs/dbraw/zinc/17/34/56/351173456.db2.gz BSKLTYVLRLPINK-QMMMGPOBSA-N 0 0 245.304 0.133 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1conn1 ZINC000616647525 351174445 /nfs/dbraw/zinc/17/44/45/351174445.db2.gz MUCOPTOVIKBHNH-MRVPVSSYSA-N 0 0 227.220 0.599 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1ccno1 ZINC000616647731 351175026 /nfs/dbraw/zinc/17/50/26/351175026.db2.gz INROXQCRCUAHGJ-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccc(C(N)=O)c2)C1 ZINC000616648041 351175446 /nfs/dbraw/zinc/17/54/46/351175446.db2.gz KWIDHSJQLGZMAN-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccon1 ZINC000616649196 351177536 /nfs/dbraw/zinc/17/75/36/351177536.db2.gz RVUJDGYZIPGZGE-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cnno1 ZINC000616649121 351177539 /nfs/dbraw/zinc/17/75/39/351177539.db2.gz RHPFVJXTCJXLFC-MRVPVSSYSA-N 0 0 211.221 0.380 10 0 BCAERN NC(=O)N1CCCOC[C@H]1OC(F)(F)F ZINC000616649199 351177584 /nfs/dbraw/zinc/17/75/84/351177584.db2.gz RYOYJVSFUJQBMX-RXMQYKEDSA-N 0 0 228.170 0.650 10 0 BCAERN CC(=O)N1CCO[C@H](c2cccnc2N)C1 ZINC000616649243 351177630 /nfs/dbraw/zinc/17/76/30/351177630.db2.gz XFIGWKMARNQYRH-JTQLQIEISA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cncnc1 ZINC000616649217 351177792 /nfs/dbraw/zinc/17/77/92/351177792.db2.gz SHIVFEABWAREFH-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccnnc1 ZINC000616649225 351177932 /nfs/dbraw/zinc/17/79/32/351177932.db2.gz SRCINZQGZDKYLK-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cncnc1 ZINC000616649198 351177976 /nfs/dbraw/zinc/17/79/76/351177976.db2.gz SHIVFEABWAREFH-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1nc[nH]n1 ZINC000616649564 351178462 /nfs/dbraw/zinc/17/84/62/351178462.db2.gz KVOFTWCMAUQOEB-ZETCQYMHSA-N 0 0 226.236 0.335 10 0 BCAERN CC(C)(C)N1CCO[C@H](c2nc[nH]n2)C1 ZINC000616649536 351179260 /nfs/dbraw/zinc/17/92/60/351179260.db2.gz XUGQXWSDWACMGS-QMMMGPOBSA-N 0 0 210.281 0.977 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ccncn1 ZINC000616649680 351179658 /nfs/dbraw/zinc/17/96/58/351179658.db2.gz WLMKCCNYDIZNGF-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCO[C@H](c2cnco2)C1 ZINC000616651127 351181572 /nfs/dbraw/zinc/18/15/72/351181572.db2.gz QDJUGSKYPIPRRX-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN O=c1[nH]c2cncc(Br)c2[nH]c1=O ZINC000306856891 351182907 /nfs/dbraw/zinc/18/29/07/351182907.db2.gz YRWUMEWPBITWBU-UHFFFAOYSA-N 0 0 242.032 0.738 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cc[nH]n2)C1 ZINC000616650596 351184362 /nfs/dbraw/zinc/18/43/62/351184362.db2.gz HRNLOLOFDQIVSU-JTQLQIEISA-N 0 0 209.249 0.720 10 0 BCAERN COC(=O)N1CCCO[C@@H](N(C)C)C1 ZINC000616652513 351185133 /nfs/dbraw/zinc/18/51/33/351185133.db2.gz OIOZCBPLXJWPED-MRVPVSSYSA-N 0 0 202.254 0.363 10 0 BCAERN CCOC(=O)N1CCCO[C@H](CO)C1 ZINC000616652714 351186174 /nfs/dbraw/zinc/18/61/74/351186174.db2.gz VSCZTOQUIZNRME-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CCOC(=O)N1CCCO[C@H](N(C)C)C1 ZINC000616653087 351186870 /nfs/dbraw/zinc/18/68/70/351186870.db2.gz XOMRMYDXYBCOPW-VIFPVBQESA-N 0 0 216.281 0.753 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](CO)C1 ZINC000616653159 351187812 /nfs/dbraw/zinc/18/78/12/351187812.db2.gz VSCZTOQUIZNRME-MRVPVSSYSA-N 0 0 203.238 0.226 10 0 BCAERN COc1ccccc1[C@H]1CN(C(N)=O)CCN1 ZINC000616653288 351189651 /nfs/dbraw/zinc/18/96/51/351189651.db2.gz KZWZBYUTWXLALU-SNVBAGLBSA-N 0 0 235.287 0.720 10 0 BCAERN CC(C)(C)[C@@H]1CN(S(N)(=O)=O)CCCO1 ZINC000616652148 351190044 /nfs/dbraw/zinc/19/00/44/351190044.db2.gz YVJCVASIHFSOPX-QMMMGPOBSA-N 0 0 236.337 0.327 10 0 BCAERN Nc1ccc([C@H]2C[NH2+]CCN2C(=O)[O-])cc1 ZINC000616637094 351129462 /nfs/dbraw/zinc/12/94/62/351129462.db2.gz SEBPMJLDYPXHHX-SNVBAGLBSA-N 0 0 221.260 0.893 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1ccon1 ZINC000616637368 351131973 /nfs/dbraw/zinc/13/19/73/351131973.db2.gz LRUGKZIQWWDJGD-VIFPVBQESA-N 0 0 225.248 0.777 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cccnn1 ZINC000616638065 351136925 /nfs/dbraw/zinc/13/69/25/351136925.db2.gz UXVFTVINKKGQJU-JTQLQIEISA-N 0 0 236.275 0.579 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccno2)C1 ZINC000616654889 351191732 /nfs/dbraw/zinc/19/17/32/351191732.db2.gz LHCPBOIUBQLLBA-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ncc[nH]2)C1 ZINC000616655074 351191743 /nfs/dbraw/zinc/19/17/43/351191743.db2.gz RNLLSVHICJXKOT-SECBINFHSA-N 0 0 209.249 0.720 10 0 BCAERN CCN1C[C@H](S(N)(=O)=O)Cc2ccccc21 ZINC000616669676 351229722 /nfs/dbraw/zinc/22/97/22/351229722.db2.gz HKMKHWVNFNEPEP-SNVBAGLBSA-N 0 0 240.328 0.726 10 0 BCAERN COC(=O)[C@H]1Cc2ccccc2N(CCO)C1 ZINC000616671186 351231851 /nfs/dbraw/zinc/23/18/51/351231851.db2.gz AFKXYTATVFSQAM-NSHDSACASA-N 0 0 235.283 0.831 10 0 BCAERN CN1C[C@@H](S(N)(=O)=O)Cc2ccccc21 ZINC000616672998 351240260 /nfs/dbraw/zinc/24/02/60/351240260.db2.gz ZXSVADUKKVDSGW-VIFPVBQESA-N 0 0 226.301 0.336 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cn[nH]c2)C1 ZINC000616676884 351241583 /nfs/dbraw/zinc/24/15/83/351241583.db2.gz NTRROCAMSDFOEJ-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN COC(=O)N1CCO[C@@H](OC(F)(F)F)C1 ZINC000616676735 351241684 /nfs/dbraw/zinc/24/16/84/351241684.db2.gz KKGZUDHBLYPPRY-YFKPBYRVSA-N 0 0 229.154 0.948 10 0 BCAERN OCCN1CC[C@H](CO)c2ccccc21 ZINC000616675081 351242309 /nfs/dbraw/zinc/24/23/09/351242309.db2.gz LMXSKWSMDNQXHD-SNVBAGLBSA-N 0 0 207.273 0.965 10 0 BCAERN C[C@@H]1CC[C@]2(C[NH2+]1)N[C@@H](C(=O)[O-])CS2 ZINC000306862185 351244620 /nfs/dbraw/zinc/24/46/20/351244620.db2.gz HACXGCLXWBCSML-BHNWBGBOSA-N 0 0 216.306 0.244 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cn[nH]c2)C1 ZINC000616678274 351246303 /nfs/dbraw/zinc/24/63/03/351246303.db2.gz WONNQWOVPGGDKM-MRVPVSSYSA-N 0 0 211.221 0.549 10 0 BCAERN OCCN1C[C@@H](c2nc[nH]n2)Nc2ccccc21 ZINC000616680767 351247986 /nfs/dbraw/zinc/24/79/86/351247986.db2.gz GXHXIBVUXIXZSN-JTQLQIEISA-N 0 0 245.286 0.770 10 0 BCAERN OCCN1C[C@@H](CO)Nc2ccccc21 ZINC000616681213 351248714 /nfs/dbraw/zinc/24/87/14/351248714.db2.gz OADNINGMOQATDQ-VIFPVBQESA-N 0 0 208.261 0.272 10 0 BCAERN CCc1c(N)noc1[C@@H](C)S(C)(=O)=O ZINC000168003736 351250057 /nfs/dbraw/zinc/25/00/57/351250057.db2.gz QFVPFZJCAOCNMS-RXMQYKEDSA-N 0 0 218.278 0.925 10 0 BCAERN CCc1c(N)noc1[C@H](C)S(C)(=O)=O ZINC000168003845 351250364 /nfs/dbraw/zinc/25/03/64/351250364.db2.gz QFVPFZJCAOCNMS-YFKPBYRVSA-N 0 0 218.278 0.925 10 0 BCAERN CCOC(=O)[C@H]1CNc2ccccc2N1C(N)=O ZINC000616683598 351252854 /nfs/dbraw/zinc/25/28/54/351252854.db2.gz IBAZIQUGDGUDGW-SNVBAGLBSA-N 0 0 249.270 0.929 10 0 BCAERN CCN1c2ccccc2NC[C@H]1C(N)=O ZINC000616682400 351252869 /nfs/dbraw/zinc/25/28/69/351252869.db2.gz AMOHOWAJQRHNDJ-JTQLQIEISA-N 0 0 205.261 0.792 10 0 BCAERN COC(=O)[C@@H]1CNc2ccccc2N1C(N)=O ZINC000616682563 351252876 /nfs/dbraw/zinc/25/28/76/351252876.db2.gz AXFHXMLWMMKFCO-VIFPVBQESA-N 0 0 235.243 0.539 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@@H]1CCO ZINC000616685254 351254397 /nfs/dbraw/zinc/25/43/97/351254397.db2.gz RLYRFAPWMUPKHX-QMMMGPOBSA-N 0 0 221.260 0.748 10 0 BCAERN COC(=O)N1C[C@H](C(N)=O)Nc2ccccc21 ZINC000616684946 351255886 /nfs/dbraw/zinc/25/58/86/351255886.db2.gz MMZVNEVDMHLQSE-MRVPVSSYSA-N 0 0 235.243 0.539 10 0 BCAERN COC(=O)N1C[C@@H](C(N)=O)Nc2ccccc21 ZINC000616686473 351256858 /nfs/dbraw/zinc/25/68/58/351256858.db2.gz MMZVNEVDMHLQSE-QMMMGPOBSA-N 0 0 235.243 0.539 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ncc[nH]2)C1 ZINC000616654546 351196610 /nfs/dbraw/zinc/19/66/10/351196610.db2.gz HLVJKPKCWHWGQE-SSDOTTSWSA-N 0 0 210.237 0.252 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1ccncc1 ZINC000616657073 351197310 /nfs/dbraw/zinc/19/73/10/351197310.db2.gz JGZBKTUQZYOHIK-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cnoc1 ZINC000616656920 351197590 /nfs/dbraw/zinc/19/75/90/351197590.db2.gz QEJGVADRCIHQHQ-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2nnc[nH]2)C1 ZINC000616657249 351198240 /nfs/dbraw/zinc/19/82/40/351198240.db2.gz DAASGFDVZIHUNJ-MRVPVSSYSA-N 0 0 240.263 0.377 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1c1cn[nH]n1 ZINC000616657652 351199014 /nfs/dbraw/zinc/19/90/14/351199014.db2.gz DBIGSXMPJTZZKF-SECBINFHSA-N 0 0 240.263 0.725 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cc[nH]n1 ZINC000616657779 351199667 /nfs/dbraw/zinc/19/96/67/351199667.db2.gz OLWTTZMFPTULQT-MRVPVSSYSA-N 0 0 210.237 0.252 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cn[nH]c2)C1 ZINC000616658146 351200554 /nfs/dbraw/zinc/20/05/54/351200554.db2.gz JUMUPGBMALPFPT-SECBINFHSA-N 0 0 225.248 0.592 10 0 BCAERN NC(=O)N1CCOCC[C@H]1OC(F)(F)F ZINC000616656114 351201448 /nfs/dbraw/zinc/20/14/48/351201448.db2.gz JROCKWOIKSUJBX-RXMQYKEDSA-N 0 0 228.170 0.650 10 0 BCAERN CCOC(=O)N1CCOCC[C@H]1c1nc[nH]n1 ZINC000616660395 351203298 /nfs/dbraw/zinc/20/32/98/351203298.db2.gz YWQYNANXGYCEGR-QMMMGPOBSA-N 0 0 240.263 0.725 10 0 BCAERN NC(=O)N1CCOCC[C@@H]1c1cccnc1 ZINC000616656547 351203349 /nfs/dbraw/zinc/20/33/49/351203349.db2.gz DPPSEJGGSIVFBV-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN COC(=O)N1CCOC[C@H](c2cccnn2)C1 ZINC000616658416 351204040 /nfs/dbraw/zinc/20/40/40/351204040.db2.gz LQRCFXQVXVAOFQ-SECBINFHSA-N 0 0 237.259 0.659 10 0 BCAERN COC(=O)N1CCOC[C@H](c2conn2)C1 ZINC000616658326 351204127 /nfs/dbraw/zinc/20/41/27/351204127.db2.gz LGFDLIVRCCGZNL-SSDOTTSWSA-N 0 0 227.220 0.252 10 0 BCAERN OCCN1CCOC[C@H](c2cnoc2)C1 ZINC000616659335 351207378 /nfs/dbraw/zinc/20/73/78/351207378.db2.gz IMTDHDFFCDMVIP-SNVBAGLBSA-N 0 0 212.249 0.083 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cncnc1 ZINC000616659897 351208931 /nfs/dbraw/zinc/20/89/31/351208931.db2.gz RUTIRBDZYNBNCD-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN OCCN1CCOC[C@@H](c2cocn2)C1 ZINC000616659975 351209099 /nfs/dbraw/zinc/20/90/99/351209099.db2.gz HVSFYIGTPFYWDB-VIFPVBQESA-N 0 0 212.249 0.083 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2ncc[nH]2)C1 ZINC000616661321 351210208 /nfs/dbraw/zinc/21/02/08/351210208.db2.gz PMFMSVQWIZUMHA-VIFPVBQESA-N 0 0 239.275 0.982 10 0 BCAERN COC(=O)N1CCOC[C@@H](n2cccn2)C1 ZINC000616661880 351211439 /nfs/dbraw/zinc/21/14/39/351211439.db2.gz UJBSEWIKGRBILJ-VIFPVBQESA-N 0 0 225.248 0.523 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](n2cccn2)C1 ZINC000616660614 351212395 /nfs/dbraw/zinc/21/23/95/351212395.db2.gz LGNIGNFXHWGBPO-JTQLQIEISA-N 0 0 239.275 0.913 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2conn2)C1 ZINC000616660611 351212702 /nfs/dbraw/zinc/21/27/02/351212702.db2.gz LGFDLIVRCCGZNL-ZETCQYMHSA-N 0 0 227.220 0.252 10 0 BCAERN CCOC(=O)N1CCOC[C@H](CO)C1 ZINC000616660998 351213896 /nfs/dbraw/zinc/21/38/96/351213896.db2.gz YZFUXODBDQIDLM-QMMMGPOBSA-N 0 0 203.238 0.084 10 0 BCAERN COC(=O)N1CCOC[C@@H](C(F)F)C1 ZINC000616661272 351213909 /nfs/dbraw/zinc/21/39/09/351213909.db2.gz OBJWMTPVQCECRJ-LURJTMIESA-N 0 0 209.192 0.966 10 0 BCAERN CC(=O)N1CCOC[C@H](c2conn2)C1 ZINC000616663034 351214684 /nfs/dbraw/zinc/21/46/84/351214684.db2.gz GSFLHDCSLNAJCR-MRVPVSSYSA-N 0 0 211.221 0.032 10 0 BCAERN COC(=O)N1CCO[C@H](c2cnno2)CC1 ZINC000616664117 351216289 /nfs/dbraw/zinc/21/62/89/351216289.db2.gz OBAAHKYTDITHTL-ZETCQYMHSA-N 0 0 227.220 0.599 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cccnc2)C1 ZINC000616663875 351216601 /nfs/dbraw/zinc/21/66/01/351216601.db2.gz QFNYJUBBPBBDNQ-SNVBAGLBSA-N 0 0 221.260 0.576 10 0 BCAERN CC(=O)N1CCOC[C@@H](Nc2ccccn2)C1 ZINC000616663850 351216778 /nfs/dbraw/zinc/21/67/78/351216778.db2.gz NMKLHGXMZXVQPD-NSHDSACASA-N 0 0 235.287 0.741 10 0 BCAERN CC(C)(C)[C@@H]1COCCN(S(C)(=O)=O)C1 ZINC000616662576 351218415 /nfs/dbraw/zinc/21/84/15/351218415.db2.gz BXPCPXPMCSNEDR-VIFPVBQESA-N 0 0 235.349 0.941 10 0 BCAERN NC(=O)N1CCOC[C@H](c2ccccc2N)C1 ZINC000616664505 351219950 /nfs/dbraw/zinc/21/99/50/351219950.db2.gz WLTPYBGHHONRHN-SECBINFHSA-N 0 0 235.287 0.763 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2cncnc2)C1 ZINC000616664797 351220544 /nfs/dbraw/zinc/22/05/44/351220544.db2.gz YQAHJEKLCPLFDM-NSHDSACASA-N 0 0 221.260 0.439 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccncn2)CC1 ZINC000616664861 351220693 /nfs/dbraw/zinc/22/06/93/351220693.db2.gz CALHNHNYVGYYMY-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN CCOC(=O)[C@@H]1CCN(C(=O)OCC)CCO1 ZINC000616664651 351220719 /nfs/dbraw/zinc/22/07/19/351220719.db2.gz RFLZIYINWYMWOE-VIFPVBQESA-N 0 0 245.275 0.797 10 0 BCAERN COC(=O)N1CCO[C@H](CCO)CC1 ZINC000616664711 351220954 /nfs/dbraw/zinc/22/09/54/351220954.db2.gz TZOPGPFESWFEKX-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cccc(N)n2)C1 ZINC000616664703 351221011 /nfs/dbraw/zinc/22/10/11/351221011.db2.gz ZOXNVDAOOWCCES-MRVPVSSYSA-N 0 0 236.275 0.158 10 0 BCAERN OCC[N@@H+]1CCO[C@H](c2cc[nH]n2)CC1 ZINC000616665207 351221714 /nfs/dbraw/zinc/22/17/14/351221714.db2.gz AVGYTJJQDMMLJU-JTQLQIEISA-N 0 0 211.265 0.165 10 0 BCAERN CC(C)(C)[N@@H+]1CCO[C@H](c2nnn[n-]2)CC1 ZINC000616665241 351222256 /nfs/dbraw/zinc/22/22/56/351222256.db2.gz CQTQBXMMAVDJKU-QMMMGPOBSA-N 0 0 225.296 0.762 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2ccno2)CC1 ZINC000616665491 351222662 /nfs/dbraw/zinc/22/26/62/351222662.db2.gz WRXGMTZWBWNMMP-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CC(=O)N1CCO[C@H](c2cnco2)CC1 ZINC000616665836 351223111 /nfs/dbraw/zinc/22/31/11/351223111.db2.gz ZPBAXNZAISRXRF-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccncn2)CC1 ZINC000616665803 351223419 /nfs/dbraw/zinc/22/34/19/351223419.db2.gz YIBMMNGWIIELOD-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCO[C@H](OC(F)(F)F)CC1 ZINC000616665669 351223524 /nfs/dbraw/zinc/22/35/24/351223524.db2.gz RIFORRNJWITZEY-RXMQYKEDSA-N 0 0 228.170 0.650 10 0 BCAERN CC(C)N1CCO[C@@H](S(C)(=O)=O)CC1 ZINC000616666121 351225937 /nfs/dbraw/zinc/22/59/37/351225937.db2.gz HGTKLCWZOZOBRW-VIFPVBQESA-N 0 0 221.322 0.488 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1cc[nH+]cc1C(=O)[O-] ZINC000306888987 351296308 /nfs/dbraw/zinc/29/63/08/351296308.db2.gz WWMYQGIGUVSXTM-RNFRBKRXSA-N 0 0 210.233 0.961 10 0 BCAERN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1[C@@H]1CCOC1 ZINC000306890185 351297997 /nfs/dbraw/zinc/29/79/97/351297997.db2.gz UXQBHEXITHQZTH-OPRDCNLKSA-N 0 0 213.277 0.960 10 0 BCAERN Nc1nc(CN2CCC[C@@H](O)C2)cs1 ZINC000306914774 351327106 /nfs/dbraw/zinc/32/71/06/351327106.db2.gz VDYOAAVCIWHJRQ-MRVPVSSYSA-N 0 0 213.306 0.682 10 0 BCAERN Nc1ccc(NC(=O)CO)c(Cl)c1 ZINC000034978156 351371627 /nfs/dbraw/zinc/37/16/27/351371627.db2.gz OHSHMDYHYJAMIS-UHFFFAOYSA-N 0 0 200.625 0.853 10 0 BCAERN C[C@H]1[C@H](CO)CCN1Cc1cnns1 ZINC000306949337 351374491 /nfs/dbraw/zinc/37/44/91/351374491.db2.gz VRUACJDMIFVVBH-YUMQZZPRSA-N 0 0 213.306 0.741 10 0 BCAERN NC(=O)[C@@H](O)c1cc(F)cc(Cl)c1 ZINC000168319434 351375826 /nfs/dbraw/zinc/37/58/26/351375826.db2.gz XGUUFODFUYGGNG-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN C[C@H]1C[C@@]1(O)c1c(Br)nnn1C ZINC000306966661 351385396 /nfs/dbraw/zinc/38/53/96/351385396.db2.gz LNMGIGVJKBAYLE-FFWSUHOLSA-N 0 0 232.081 0.805 10 0 BCAERN C[C@@H]1CSC[C@H]1NC(=O)[C@H]1CCO1 ZINC000306968455 351386300 /nfs/dbraw/zinc/38/63/00/351386300.db2.gz QWTMDTQLJRSOOC-BWZBUEFSSA-N 0 0 201.291 0.643 10 0 BCAERN CC(C)(C)OC(=O)NCCNCc1ncon1 ZINC000231782722 351339962 /nfs/dbraw/zinc/33/99/62/351339962.db2.gz WXWUSHVOGZHXLO-UHFFFAOYSA-N 0 0 242.279 0.684 10 0 BCAERN C[C@@H]1C[C@H](N[C@H]2CCSC2)C(=O)O1 ZINC000306926193 351342693 /nfs/dbraw/zinc/34/26/93/351342693.db2.gz PHXHRAYARUOPMU-CSMHCCOUSA-N 0 0 201.291 0.786 10 0 BCAERN C[C@@H]1C[C@@H](N[C@@H]2CCSC2)C(=O)O1 ZINC000306926192 351343041 /nfs/dbraw/zinc/34/30/41/351343041.db2.gz PHXHRAYARUOPMU-BWZBUEFSSA-N 0 0 201.291 0.786 10 0 BCAERN CCS(=O)(=O)[C@H]1CSCCN1C#N ZINC000168217224 351343772 /nfs/dbraw/zinc/34/37/72/351343772.db2.gz LLVMLPDPJAHXLD-ZETCQYMHSA-N 0 0 220.319 0.277 10 0 BCAERN CC(C)(Br)C(=O)NCc1ncon1 ZINC000231792508 351351185 /nfs/dbraw/zinc/35/11/85/351351185.db2.gz DXPTVAWNWWDKOP-UHFFFAOYSA-N 0 0 248.080 0.859 10 0 BCAERN COC(=O)CN[C@H](C)C(=O)NCCC(C)C ZINC000034939927 351355476 /nfs/dbraw/zinc/35/54/76/351355476.db2.gz IKACMHQUYUHDCJ-SECBINFHSA-N 0 0 230.308 0.300 10 0 BCAERN CNC(=S)NCc1ncc(Cl)n1C ZINC000306932926 351359150 /nfs/dbraw/zinc/35/91/50/351359150.db2.gz FIWSXQCCNYQHNJ-UHFFFAOYSA-N 0 0 218.713 0.667 10 0 BCAERN CNC(=S)N1CCC[C@@](F)(CO)C1 ZINC000306986840 351403932 /nfs/dbraw/zinc/40/39/32/351403932.db2.gz PKLQHJAGBQAHST-QMMMGPOBSA-N 0 0 206.286 0.287 10 0 BCAERN CN(C)Nc1cc(=O)c(Cl)nn1C ZINC000307022695 351426708 /nfs/dbraw/zinc/42/67/08/351426708.db2.gz GZWRDPTZTFOUJN-UHFFFAOYSA-N 0 0 202.645 0.322 10 0 BCAERN Cn1cnc(C[N@@H+]2CC[C@@H](C(=O)[O-])C2)c1 ZINC000307021616 351430038 /nfs/dbraw/zinc/43/00/38/351430038.db2.gz CBCOENADPPRDAC-MRVPVSSYSA-N 0 0 209.249 0.327 10 0 BCAERN Cc1c(N)ccnc1CS(C)(=O)=O ZINC000307077402 351465674 /nfs/dbraw/zinc/46/56/74/351465674.db2.gz MEUGOJOFRKOAHU-UHFFFAOYSA-N 0 0 200.263 0.517 10 0 BCAERN CC1(C)SC[C@H]1NC(=O)[C@@H]1CCO1 ZINC000307039339 351437047 /nfs/dbraw/zinc/43/70/47/351437047.db2.gz QEGZIWGVFOBOKI-NKWVEPMBSA-N 0 0 201.291 0.786 10 0 BCAERN Cc1ncsc1NC(=O)NCCO ZINC000307045214 351445740 /nfs/dbraw/zinc/44/57/40/351445740.db2.gz VCFDUIWZMHCCQV-UHFFFAOYSA-N 0 0 201.251 0.565 10 0 BCAERN O=C1NCCCC[C@@H]1Cc1csnn1 ZINC000307056716 351455216 /nfs/dbraw/zinc/45/52/16/351455216.db2.gz CYWDSUKASLIBTN-SSDOTTSWSA-N 0 0 211.290 0.997 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCC[C@H]1CO ZINC000231909793 351457042 /nfs/dbraw/zinc/45/70/42/351457042.db2.gz HOENOWKKGUFMQD-VIFPVBQESA-N 0 0 246.270 0.326 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCC[C@@H](O)C1 ZINC000231909657 351457111 /nfs/dbraw/zinc/45/71/11/351457111.db2.gz ITVLPWSCBDFZGY-SECBINFHSA-N 0 0 246.270 0.326 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1nccc(C(N)=S)n1 ZINC000231915475 351461647 /nfs/dbraw/zinc/46/16/47/351461647.db2.gz XFIPSUBBLRPGGT-VDTYLAMSSA-N 0 0 208.290 0.931 10 0 BCAERN CN(O)S(=O)(=O)c1ccnc(Cl)c1 ZINC000307066912 351462639 /nfs/dbraw/zinc/46/26/39/351462639.db2.gz WPTYEMJCAUFUJK-UHFFFAOYSA-N 0 0 222.653 0.745 10 0 BCAERN CN1CCO[C@@H](C(=O)c2ccsn2)C1 ZINC000306992620 351409834 /nfs/dbraw/zinc/40/98/34/351409834.db2.gz WZKOVNAGOWJLHM-MRVPVSSYSA-N 0 0 212.274 0.656 10 0 BCAERN NNCc1ccncc1Br ZINC000306998298 351412998 /nfs/dbraw/zinc/41/29/98/351412998.db2.gz BNNWLSGIQJYGQV-UHFFFAOYSA-N 0 0 202.055 0.807 10 0 BCAERN C[C@@H]1CSCCN1S(=O)(=O)C(F)F ZINC000307001027 351413893 /nfs/dbraw/zinc/41/38/93/351413893.db2.gz BYLZFDJPKXZKRL-RXMQYKEDSA-N 0 0 231.289 0.976 10 0 BCAERN COc1cc(F)c(F)c(S(N)(=O)=O)c1 ZINC000307006566 351415390 /nfs/dbraw/zinc/41/53/90/351415390.db2.gz KYVNYGXTNHRAPH-UHFFFAOYSA-N 0 0 223.200 0.621 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC2CCC(O)CC2)O1 ZINC000087908492 351425613 /nfs/dbraw/zinc/42/56/13/351425613.db2.gz YTPNBXTUDUZQIH-SFXRXQKFSA-N 0 0 227.304 0.974 10 0 BCAERN O=C1NCC[C@H]1N[C@@H]1CCCC1(F)F ZINC000307147385 351499977 /nfs/dbraw/zinc/49/99/77/351499977.db2.gz OSAATALUYMTCHQ-RNFRBKRXSA-N 0 0 204.220 0.652 10 0 BCAERN C[S@](=O)CCC(=O)Nc1nccs1 ZINC000307143430 351502074 /nfs/dbraw/zinc/50/20/74/351502074.db2.gz KVQNAFUIDKSNPU-ZDUSSCGKSA-N 0 0 218.303 0.850 10 0 BCAERN O=C(N1CC[NH2+]CC1)C1(Br)CCC1 ZINC000307152636 351505749 /nfs/dbraw/zinc/50/57/49/351505749.db2.gz YWGYFGDDHULDPF-UHFFFAOYSA-N 0 0 247.136 0.736 10 0 BCAERN O=C1[C@@H]2CCC[C@H]2C(=O)N1CC[C@H]1CO1 ZINC000307156518 351507313 /nfs/dbraw/zinc/50/73/13/351507313.db2.gz XCUFQFVACGFIMC-DJLDLDEBSA-N 0 0 209.245 0.560 10 0 BCAERN Cc1nnc(C(=O)[C@H]2OCC[C@H]2C)n1C ZINC000307116905 351487899 /nfs/dbraw/zinc/48/78/99/351487899.db2.gz GEEWFEPMYXARLF-MUWHJKNJSA-N 0 0 209.249 0.731 10 0 BCAERN CN[C@@H](c1ccn(C)n1)c1cnsn1 ZINC000232014727 351528087 /nfs/dbraw/zinc/52/80/87/351528087.db2.gz PLXAYPAEADLHDM-QMMMGPOBSA-N 0 0 209.278 0.580 10 0 BCAERN NS(=O)(=O)N1CCCC12CCCC2 ZINC000307166373 351535179 /nfs/dbraw/zinc/53/51/79/351535179.db2.gz OXFLAMILKWWKPR-UHFFFAOYSA-N 0 0 204.295 0.599 10 0 BCAERN CC(=O)NC1CN(C(=O)NCc2ccccn2)C1 ZINC000191752767 187487499 /nfs/dbraw/zinc/48/74/99/187487499.db2.gz PZTSGBTXXSBIAQ-UHFFFAOYSA-N 0 0 248.286 0.112 10 0 BCAERN O=C(CC(F)(F)F)N1CCO[C@H](CO)C1 ZINC000088093185 351563675 /nfs/dbraw/zinc/56/36/75/351563675.db2.gz RBAKOZHLVZMCHR-LURJTMIESA-N 0 0 227.182 0.159 10 0 BCAERN CCC(CC)C(=O)N1CCO[C@H](CO)C1 ZINC000088093081 351564040 /nfs/dbraw/zinc/56/40/40/351564040.db2.gz LFLZXHGQQAHBPJ-JTQLQIEISA-N 0 0 215.293 0.642 10 0 BCAERN O=C(CCC(F)(F)F)N1CCO[C@@H](CO)C1 ZINC000088093222 351564057 /nfs/dbraw/zinc/56/40/57/351564057.db2.gz OFSXUFJKUXBVAW-SSDOTTSWSA-N 0 0 241.209 0.549 10 0 BCAERN Cn1nncc1NC[C@@H](O)C(F)(F)F ZINC000300864851 363074854 /nfs/dbraw/zinc/07/48/54/363074854.db2.gz LBKUMEQINLOGLM-SCSAIBSYSA-N 0 0 210.159 0.150 10 0 BCAERN NC(=O)COc1cccc2c1C(=O)CC2 ZINC000307185726 351585006 /nfs/dbraw/zinc/58/50/06/351585006.db2.gz JUKDUONCUYCKNN-UHFFFAOYSA-N 0 0 205.213 0.680 10 0 BCAERN Cn1ccc([C@@H](NN)[C@@H]2CCSC2)n1 ZINC000232052939 351605665 /nfs/dbraw/zinc/60/56/65/351605665.db2.gz XXDYDAGVHOBKQD-APPZFPTMSA-N 0 0 212.322 0.678 10 0 BCAERN CC(C)[C@](C)(O)CNc1nc(N)ns1 ZINC000307203291 351606272 /nfs/dbraw/zinc/60/62/72/351606272.db2.gz GRUMSZZHOFKCEY-MRVPVSSYSA-N 0 0 216.310 0.939 10 0 BCAERN CS[C@@H]1CCC[C@@H]1N1C(=O)CNC1=O ZINC000226053512 351553504 /nfs/dbraw/zinc/55/35/04/351553504.db2.gz OLGPKDSDZPQRIR-NKWVEPMBSA-N 0 0 214.290 0.822 10 0 BCAERN Cn1c(N)c(NC2CCCC2)c(=O)[nH]c1=O ZINC000037486400 180621050 /nfs/dbraw/zinc/62/10/50/180621050.db2.gz TUGBRIKGKKTWOD-UHFFFAOYSA-N 0 0 224.264 0.010 10 0 BCAERN Cn1cc(/C=C/C(=O)NCc2cn[nH]c2)cn1 ZINC000038006949 180628665 /nfs/dbraw/zinc/62/86/65/180628665.db2.gz AXCAORWETBAMLM-NSCUHMNNSA-N 0 0 231.259 0.473 10 0 BCAERN Cn1cc(-n2ccc(=O)c(Cl)n2)cn1 ZINC000113672580 180628698 /nfs/dbraw/zinc/62/86/98/180628698.db2.gz UHDVIPMNAFRMKB-UHFFFAOYSA-N 0 0 210.624 0.619 10 0 BCAERN NNC(=S)NC1CCC(F)(F)CC1 ZINC000307225828 351668116 /nfs/dbraw/zinc/66/81/16/351668116.db2.gz DXVAVHRBYPYOLZ-UHFFFAOYSA-N 0 0 209.265 0.902 10 0 BCAERN CC(=O)c1nnn(-c2cncnc2)c1C ZINC000232092517 351753317 /nfs/dbraw/zinc/75/33/17/351753317.db2.gz UJENLZSGLCNJEP-UHFFFAOYSA-N 0 0 203.205 0.568 10 0 BCAERN CC1(C)CC[C@H](CN2C[C@@H](O)CO2)O1 ZINC000307261640 351804044 /nfs/dbraw/zinc/80/40/44/351804044.db2.gz QAMACNHVZBGEJF-RKDXNWHRSA-N 0 0 201.266 0.552 10 0 BCAERN [NH3+][C@@H]([C@H]1CCCOC1)C1(C(=O)[O-])CCC1 ZINC000307253466 351780419 /nfs/dbraw/zinc/78/04/19/351780419.db2.gz VHNVAOUMWAKPDW-IUCAKERBSA-N 0 0 213.277 0.995 10 0 BCAERN Cn1nnc([C@@H](O)[C@H]2CCCCS2)n1 ZINC000307254472 351789433 /nfs/dbraw/zinc/78/94/33/351789433.db2.gz XXLCERXWKPHWQV-RQJHMYQMSA-N 0 0 214.294 0.529 10 0 BCAERN Cn1cnnc1C(=O)c1ccc(F)cn1 ZINC000307254467 351789511 /nfs/dbraw/zinc/78/95/11/351789511.db2.gz XXICBYCCFIHHFT-UHFFFAOYSA-N 0 0 206.180 0.580 10 0 BCAERN Cc1ncc(Br)c(=O)n1CCON ZINC000307254850 351789627 /nfs/dbraw/zinc/78/96/27/351789627.db2.gz YNXCEGRNOHFSGD-UHFFFAOYSA-N 0 0 248.080 0.205 10 0 BCAERN O=C1CNCCN1CC1CC(F)(F)C1 ZINC000307255500 351790324 /nfs/dbraw/zinc/79/03/24/351790324.db2.gz ZLOSMIKYEMLZRA-UHFFFAOYSA-N 0 0 204.220 0.464 10 0 BCAERN CC1(C)OC[C@H](Cc2cnns2)[C@H]1O ZINC000307252142 351769943 /nfs/dbraw/zinc/76/99/43/351769943.db2.gz RNJCLOUGGOIHLA-POYBYMJQSA-N 0 0 214.290 0.867 10 0 BCAERN CC1(C)OC[C@H]([C@@H](O)CNC(=O)CC2CC2)O1 ZINC000725268867 538101355 /nfs/dbraw/zinc/10/13/55/538101355.db2.gz DFJYOCBYBVZCBB-VHSXEESVSA-N 0 0 243.303 0.415 10 0 BCAERN C[C@H]1OCCN(c2nc(N)ns2)[C@@H]1C ZINC000307262693 351809318 /nfs/dbraw/zinc/80/93/18/351809318.db2.gz XLPUURVRECRNCE-PHDIDXHHSA-N 0 0 214.294 0.734 10 0 BCAERN COC[C@]1(C(=O)N[C@H]2C[C@@H]2C)CCCC[NH2+]1 ZINC000637933206 351810502 /nfs/dbraw/zinc/81/05/02/351810502.db2.gz ACHGPZJQNYJTFA-NHCYSSNCSA-N 0 0 226.320 0.670 10 0 BCAERN COCCC1(S(=O)(=O)NC(C)C)CC1 ZINC000725268858 538101473 /nfs/dbraw/zinc/10/14/73/538101473.db2.gz CURNBTZFJAQXPV-UHFFFAOYSA-N 0 0 221.322 0.883 10 0 BCAERN [NH3+]Cc1c([C@H]2CCCCO2)nnn1CC(=O)[O-] ZINC000725269123 538101595 /nfs/dbraw/zinc/10/15/95/538101595.db2.gz LSUALESUIOGJIT-MRVPVSSYSA-N 0 0 240.263 0.063 10 0 BCAERN C[S@](N)(=O)=Nc1sccc1C(N)=O ZINC000404723075 351947415 /nfs/dbraw/zinc/94/74/15/351947415.db2.gz OJGCTSUVVBVIET-CYBMUJFWSA-N 0 0 219.291 0.450 10 0 BCAERN C[C@@]1(CO)CCN(c2nc(N)ns2)C1 ZINC000307305205 351932859 /nfs/dbraw/zinc/93/28/59/351932859.db2.gz CRFBCCQJVMYLJQ-MRVPVSSYSA-N 0 0 214.294 0.329 10 0 BCAERN Cc1ncsc1[C@@H](O)c1cn(C)nn1 ZINC000307305391 351932901 /nfs/dbraw/zinc/93/29/01/351932901.db2.gz XKJBNRDYRWIFGE-ZETCQYMHSA-N 0 0 210.262 0.662 10 0 BCAERN CC(C)N(C)C(=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000336543925 187543405 /nfs/dbraw/zinc/54/34/05/187543405.db2.gz IWAWYINUMUSNED-ZJUUUORDSA-N 0 0 230.308 0.528 10 0 BCAERN Nc1cnc(N2CCC3(C2)OCCO3)s1 ZINC000307292916 351905176 /nfs/dbraw/zinc/90/51/76/351905176.db2.gz DBPCZFDITXWJFD-UHFFFAOYSA-N 0 0 227.289 0.679 10 0 BCAERN COc1ccc(N[S@](C)=O)cc1N ZINC000307320982 352015392 /nfs/dbraw/zinc/01/53/92/352015392.db2.gz WCOULIHKGDWUQW-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN C[S@@](N)(=O)=Nc1nccc(Cl)n1 ZINC000404769112 352092732 /nfs/dbraw/zinc/09/27/32/352092732.db2.gz VGQJCERJONLVCB-LBPRGKRZSA-N 0 0 206.658 0.733 10 0 BCAERN Cc1nc(N)sc1S[C@H]1COC[C@@H]1O ZINC000307345916 352096317 /nfs/dbraw/zinc/09/63/17/352096317.db2.gz ALGPRXMVTWJEKQ-WDSKDSINSA-N 0 0 232.330 0.886 10 0 BCAERN Cc1cc(-c2nn(C)c(=S)[nH]2)nn1C ZINC000300898763 363109529 /nfs/dbraw/zinc/10/95/29/363109529.db2.gz NLEBVUJMVYZZCF-UHFFFAOYSA-N 0 0 209.278 0.813 10 0 BCAERN CC(C)n1ncc(S(N)(=O)=O)c1F ZINC000300893243 363110907 /nfs/dbraw/zinc/11/09/07/363110907.db2.gz HWLAUYCDOYWFLG-UHFFFAOYSA-N 0 0 207.230 0.251 10 0 BCAERN Cc1nnc(N[C@H]2CC[S@@](=O)C2)o1 ZINC000307352143 352258914 /nfs/dbraw/zinc/25/89/14/352258914.db2.gz BSBIHSDKWQYNIL-DAZKTRTLSA-N 0 0 201.251 0.311 10 0 BCAERN COC1CCC(NC(=O)[C@H]2COCCN2)CC1 ZINC000638444943 352251947 /nfs/dbraw/zinc/25/19/47/352251947.db2.gz KSGRQRAXWWWQIW-VQXHTEKXSA-N 0 0 242.319 0.049 10 0 BCAERN COC(=O)CN[C@@H]1CCC[C@@]23C[C@@H](CO2)[C@@H]13 ZINC000725270841 538102607 /nfs/dbraw/zinc/10/26/07/538102607.db2.gz FQUYYODQOCTOMV-QCMRWSPLSA-N 0 0 225.288 0.707 10 0 BCAERN O=C([C@@H]1CC(F)(F)CN1)N1C[C@@H]2C[C@@H]2C1 ZINC000638474840 352284381 /nfs/dbraw/zinc/28/43/81/352284381.db2.gz QZRPTPQSIJANGE-RNJXMRFFSA-N 0 0 216.231 0.462 10 0 BCAERN O=c1cc[nH]c(=O)n1Cc1ccccc1 ZINC000014825795 363178706 /nfs/dbraw/zinc/17/87/06/363178706.db2.gz BSEJPLRKVHTOGU-UHFFFAOYSA-N 0 0 202.213 0.585 10 0 BCAERN Cc1n[nH]c(=S)n1NC(=O)C(C)C ZINC000307355196 352324625 /nfs/dbraw/zinc/32/46/25/352324625.db2.gz UDPFNVLOLLIXPB-UHFFFAOYSA-N 0 0 200.267 0.975 10 0 BCAERN COc1nc(-n2cncn2)c(CO)s1 ZINC000307356701 352330201 /nfs/dbraw/zinc/33/02/01/352330201.db2.gz ZQTREJYARHMNLG-UHFFFAOYSA-N 0 0 212.234 0.225 10 0 BCAERN Cn1ccc(N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000037471954 180712513 /nfs/dbraw/zinc/71/25/13/180712513.db2.gz WNYMSQFNDURZMZ-SSDOTTSWSA-N 0 0 215.278 0.019 10 0 BCAERN NC1=[NH+][C@H]2CS[C@@H](CCCCC(=O)[O-])[C@@H]2N1 ZINC000003870810 352383843 /nfs/dbraw/zinc/38/38/43/352383843.db2.gz WWVANQJRLPIHNS-ACLDMZEESA-N 0 0 243.332 0.402 10 0 BCAERN CN(C(=O)N1CCOC[C@@H](O)C1)C1CCCC1 ZINC000335237644 352429663 /nfs/dbraw/zinc/42/96/63/352429663.db2.gz AGOFODWCCNCTRX-NSHDSACASA-N 0 0 242.319 0.674 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)NCC[C@@H]1CC=CCC1 ZINC000638602732 352438362 /nfs/dbraw/zinc/43/83/62/352438362.db2.gz YKDCIJVXLKNGNL-NXEZZACHSA-N 0 0 239.319 0.052 10 0 BCAERN CS[C@@H](C)C(=O)NC1=CCC(=O)N1 ZINC000307362104 352444529 /nfs/dbraw/zinc/44/45/29/352444529.db2.gz IJJDVCHFKACIDB-YFKPBYRVSA-N 0 0 200.263 0.215 10 0 BCAERN Cn1cc(I)nc1N ZINC000307373598 352472003 /nfs/dbraw/zinc/47/20/03/352472003.db2.gz SKSYUQOKWPMAOR-UHFFFAOYSA-N 0 0 223.017 0.607 10 0 BCAERN OC[C@H](O)CSCCc1ccccn1 ZINC000086660557 352481181 /nfs/dbraw/zinc/48/11/81/352481181.db2.gz SNWWHLLSGYAOOJ-JTQLQIEISA-N 0 0 213.302 0.711 10 0 BCAERN NNC(=S)NC[C@H]1CCCSC1 ZINC000307410100 352586168 /nfs/dbraw/zinc/58/61/68/352586168.db2.gz GNPPYBGROVWRRW-ZCFIWIBFSA-N 0 0 205.352 0.467 10 0 BCAERN NN[C@@H]([C@H]1CCOC1)C1CCOCC1 ZINC000229118589 352587396 /nfs/dbraw/zinc/58/73/96/352587396.db2.gz YUWTUIGWJQMIRU-VHSXEESVSA-N 0 0 200.282 0.281 10 0 BCAERN NN[C@H]([C@@H]1CCOC1)C1CCOCC1 ZINC000229118579 352587521 /nfs/dbraw/zinc/58/75/21/352587521.db2.gz YUWTUIGWJQMIRU-ZJUUUORDSA-N 0 0 200.282 0.281 10 0 BCAERN O=c1[nH]nc2cc(-c3ccccn3)ncn21 ZINC000045955559 187744083 /nfs/dbraw/zinc/74/40/83/187744083.db2.gz NJDJPOXAYLTUPS-UHFFFAOYSA-N 0 0 213.200 0.480 10 0 BCAERN O=c1cc(N2CCC3(C2)OCCO3)nc[nH]1 ZINC000307426169 352593258 /nfs/dbraw/zinc/59/32/58/352593258.db2.gz XDOFTLSJWRQPIP-UHFFFAOYSA-N 0 0 223.232 0.135 10 0 BCAERN C[C@@H]1CC[C@@H](NC(=O)C(F)(F)CN)C1 ZINC000307461170 352610976 /nfs/dbraw/zinc/61/09/76/352610976.db2.gz BFTOUGJXOGAIMM-RNFRBKRXSA-N 0 0 206.236 0.885 10 0 BCAERN C[C@@H](Nc1ccc(C(N)=S)cn1)C(N)=O ZINC000035795986 187760002 /nfs/dbraw/zinc/76/00/02/187760002.db2.gz YSINWEJXARZNMO-RXMQYKEDSA-N 0 0 224.289 0.002 10 0 BCAERN CC(=O)NCc1c(O)c(=O)cc(C)n1C ZINC000013558681 187760849 /nfs/dbraw/zinc/76/08/49/187760849.db2.gz QGEXLHBUSCYXJR-UHFFFAOYSA-N 0 0 210.233 0.035 10 0 BCAERN CC(C)n1ccc(NS(N)(=O)=O)n1 ZINC000300839094 352576953 /nfs/dbraw/zinc/57/69/53/352576953.db2.gz DVZORXKSNHFEIZ-UHFFFAOYSA-N 0 0 204.255 0.079 10 0 BCAERN CNC(=O)CSc1cc(Cl)ncn1 ZINC000300843499 352577068 /nfs/dbraw/zinc/57/70/68/352577068.db2.gz REEPBULBHTYHCF-UHFFFAOYSA-N 0 0 217.681 0.968 10 0 BCAERN Nc1cc(SCCO)cc(S(N)(=O)=O)c1 ZINC000037934376 187762909 /nfs/dbraw/zinc/76/29/09/187762909.db2.gz BVUOJFWJTGOYKU-UHFFFAOYSA-N 0 0 248.329 0.001 10 0 BCAERN CSC[C@@H](C)c1nnc2n1CCNC2 ZINC000300978025 352581721 /nfs/dbraw/zinc/58/17/21/352581721.db2.gz RPWGMCSDIXIZIG-SSDOTTSWSA-N 0 0 212.322 0.848 10 0 BCAERN CN(CC1CC(O)C1)C1=NC(=O)CS1 ZINC000307532614 352638549 /nfs/dbraw/zinc/63/85/49/352638549.db2.gz ZNZNVPOXNQXKOG-UHFFFAOYSA-N 0 0 214.290 0.319 10 0 BCAERN Nc1cccc(F)c1NC(CO)CO ZINC000307548856 352647520 /nfs/dbraw/zinc/64/75/20/352647520.db2.gz VOSXRSCYCQUBSP-UHFFFAOYSA-N 0 0 200.213 0.173 10 0 BCAERN CC1CN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000307546669 352648208 /nfs/dbraw/zinc/64/82/08/352648208.db2.gz KTSNHWBDADEJND-UHFFFAOYSA-N 0 0 201.251 0.050 10 0 BCAERN Cc1cc(C)nc(CS(N)(=O)=O)c1 ZINC000307546628 352648221 /nfs/dbraw/zinc/64/82/21/352648221.db2.gz ZZOHIDZIONWGPC-UHFFFAOYSA-N 0 0 200.263 0.487 10 0 BCAERN Cn1ncc(C[C@H](O)[C@@H]2CCSC2)n1 ZINC000307555537 352648674 /nfs/dbraw/zinc/64/86/74/352648674.db2.gz NPILSZORYGEWFH-APPZFPTMSA-N 0 0 213.306 0.472 10 0 BCAERN O[C@@H]1CCN(c2nc(Cl)ns2)C1 ZINC000307551163 352648779 /nfs/dbraw/zinc/64/87/79/352648779.db2.gz PDETVROCOLLQJS-SCSAIBSYSA-N 0 0 205.670 0.763 10 0 BCAERN C[C@@H](O)Cn1ncc(Br)c1N ZINC000307563377 352652064 /nfs/dbraw/zinc/65/20/64/352652064.db2.gz CBZIQLLQLAWKNG-SCSAIBSYSA-N 0 0 220.070 0.609 10 0 BCAERN CCOC(=O)[C@H]1C(=O)CC(C)(C)NC1=O ZINC000059043817 352667659 /nfs/dbraw/zinc/66/76/59/352667659.db2.gz LRNBTAUZXVJQMH-ZETCQYMHSA-N 0 0 213.233 0.033 10 0 BCAERN C[C@@H]1CSC[C@@]1([NH2+]C1CC1)C(=O)[O-] ZINC000307481534 352620813 /nfs/dbraw/zinc/62/08/13/352620813.db2.gz PSMZKZOQFNNDKL-MUWHJKNJSA-N 0 0 201.291 0.945 10 0 BCAERN C[C@@H]1[C@@](O)(C2CCC2)CCS1(=O)=O ZINC000307499597 352626570 /nfs/dbraw/zinc/62/65/70/352626570.db2.gz RHMKXYSIRHKCOL-VXNVDRBHSA-N 0 0 204.291 0.725 10 0 BCAERN Cc1csc(=O)n1[C@@H]1COC(=O)O1 ZINC000307510670 352628434 /nfs/dbraw/zinc/62/84/34/352628434.db2.gz KURGGQYBPNUGSZ-YFKPBYRVSA-N 0 0 201.203 0.884 10 0 BCAERN COCC(=O)[C@H]1CCCCS1(=O)=O ZINC000229182629 352633797 /nfs/dbraw/zinc/63/37/97/352633797.db2.gz VULLQVVQUZTARA-MRVPVSSYSA-N 0 0 206.263 0.169 10 0 BCAERN Cn1nnnc1S[C@@H]1CCC[C@@]1(C)O ZINC000307521272 352635348 /nfs/dbraw/zinc/63/53/48/352635348.db2.gz UORASWYZMZKWQY-HTRCEHHLSA-N 0 0 214.294 0.606 10 0 BCAERN Cn1nnnc1S[C@H]1CCC[C@]1(C)O ZINC000307521275 352635408 /nfs/dbraw/zinc/63/54/08/352635408.db2.gz UORASWYZMZKWQY-XPUUQOCRSA-N 0 0 214.294 0.606 10 0 BCAERN Cc1nc(C[N@@H+]2CC[C@@H](C(=O)[O-])C2)co1 ZINC000307614418 352670896 /nfs/dbraw/zinc/67/08/96/352670896.db2.gz OFLDTQGAYIDTCP-MRVPVSSYSA-N 0 0 210.233 0.890 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H](C)C(=O)OC ZINC000043627955 187805160 /nfs/dbraw/zinc/80/51/60/187805160.db2.gz CIDZKSFVMUEPKF-NKWVEPMBSA-N 0 0 203.238 0.089 10 0 BCAERN NS(=O)(=O)N1C[C@H]2CC=CC[C@@H]2C1 ZINC000307625251 352702636 /nfs/dbraw/zinc/70/26/36/352702636.db2.gz SIWPRRMJQQVOOK-HTQZYQBOSA-N 0 0 202.279 0.088 10 0 BCAERN O[C@H]1COC[C@@H]1Nc1ncc(Cl)s1 ZINC000307625758 352702669 /nfs/dbraw/zinc/70/26/69/352702669.db2.gz SSWVJVWUADDSIQ-WHFBIAKZSA-N 0 0 220.681 0.968 10 0 BCAERN Cc1cc(CS(N)(=O)=O)cc(Cl)n1 ZINC000307631859 352722819 /nfs/dbraw/zinc/72/28/19/352722819.db2.gz ZJWQUXXVZXJBGZ-UHFFFAOYSA-N 0 0 220.681 0.832 10 0 BCAERN Cc1nsc(-n2cc(C(N)=S)cn2)n1 ZINC000307662429 352748379 /nfs/dbraw/zinc/74/83/79/352748379.db2.gz YFAFIQAVLQSQJO-UHFFFAOYSA-N 0 0 225.302 0.666 10 0 BCAERN C[C@@H]1C[C@H]([NH+]2CC(CC(=O)[O-])C2)[C@H](C)O1 ZINC000307669777 352749358 /nfs/dbraw/zinc/74/93/58/352749358.db2.gz SXCLHQPNVYAXEE-WEDXCCLWSA-N 0 0 213.277 0.959 10 0 BCAERN Cn1cnnc1CNCc1ccccn1 ZINC000037989049 180795045 /nfs/dbraw/zinc/79/50/45/180795045.db2.gz BPEWFQKWORAEGZ-UHFFFAOYSA-N 0 0 203.249 0.500 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCCCC[C@H]2O)n1 ZINC000287947996 180812594 /nfs/dbraw/zinc/81/25/94/180812594.db2.gz BZKULYIDAONYAM-PSASIEDQSA-N 0 0 238.291 0.239 10 0 BCAERN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CC(C)(C)O ZINC000307699533 352976020 /nfs/dbraw/zinc/97/60/20/352976020.db2.gz KIWJMXBNMRIZLP-BDAKNGLRSA-N 0 0 215.293 0.942 10 0 BCAERN Cc1cc(N2CCNC(=O)C2)nc(Cl)n1 ZINC000052814206 352983236 /nfs/dbraw/zinc/98/32/36/352983236.db2.gz RWVQYYQAXDHOTQ-UHFFFAOYSA-N 0 0 226.667 0.375 10 0 BCAERN CO[C@H]1C[C@@H](CNC(=O)[C@@H]2CC(F)(F)CN2)C1 ZINC000638808342 352985188 /nfs/dbraw/zinc/98/51/88/352985188.db2.gz OBTVVTCGKIWZRF-YIZRAAEISA-N 0 0 248.273 0.525 10 0 BCAERN OC[C@@]1(O)CCN(c2nsnc2Cl)C1 ZINC000306172454 352987444 /nfs/dbraw/zinc/98/74/44/352987444.db2.gz LLKWNCMTOXPSGP-SSDOTTSWSA-N 0 0 235.696 0.125 10 0 BCAERN C[C@H](NC(=O)CCCCO)[C@H]1CCCO1 ZINC000092173567 538106142 /nfs/dbraw/zinc/10/61/42/538106142.db2.gz GQSBEOFOPNPQGK-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@@H](C)[C@H](C2CCC2)N1 ZINC000306485759 353018956 /nfs/dbraw/zinc/01/89/56/353018956.db2.gz HXTXRFOVJNGMSV-KHQFGBGNSA-N 0 0 217.334 0.950 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@H](C)[C@H](C2CCC2)N1 ZINC000306485761 353019204 /nfs/dbraw/zinc/01/92/04/353019204.db2.gz HXTXRFOVJNGMSV-NQMVMOMDSA-N 0 0 217.334 0.950 10 0 BCAERN O=C(Nc1nc[nH]n1)[C@H]1CC1(Cl)Cl ZINC000306507931 353020663 /nfs/dbraw/zinc/02/06/63/353020663.db2.gz ZSBIGNYMKBGNAF-GSVOUGTGSA-N 0 0 221.047 0.937 10 0 BCAERN Cc1nnsc1[C@H](O)c1cn(C)nn1 ZINC000306734010 353036700 /nfs/dbraw/zinc/03/67/00/353036700.db2.gz UFFXOVXVRWMSPV-ZCFIWIBFSA-N 0 0 211.250 0.057 10 0 BCAERN COc1cc([C@@H](N)c2nc[nH]n2)sn1 ZINC000306531275 353022561 /nfs/dbraw/zinc/02/25/61/353022561.db2.gz FLNADHDKDFZMAM-ZCFIWIBFSA-N 0 0 211.250 0.318 10 0 BCAERN CSC1(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000306639879 353031358 /nfs/dbraw/zinc/03/13/58/353031358.db2.gz ITNQUZWVNZHNQH-SSDOTTSWSA-N 0 0 234.342 0.886 10 0 BCAERN Clc1cncc(O[C@H]2CNOC2)n1 ZINC000306393904 353009021 /nfs/dbraw/zinc/00/90/21/353009021.db2.gz HQTDOLPKLNFDRW-YFKPBYRVSA-N 0 0 201.613 0.412 10 0 BCAERN O=c1[nH]nc(NCc2cscn2)s1 ZINC000306423862 353012754 /nfs/dbraw/zinc/01/27/54/353012754.db2.gz BVGGNNSLXFSKQO-UHFFFAOYSA-N 0 0 214.275 0.900 10 0 BCAERN O=C(NC1=CCC(=O)N1)C(F)(F)Cl ZINC000307323181 353068154 /nfs/dbraw/zinc/06/81/54/353068154.db2.gz APPYISIPQGXKDY-UHFFFAOYSA-N 0 0 210.567 0.296 10 0 BCAERN CN(CNc1ccccc1)S(C)(=O)=O ZINC000306789417 353038612 /nfs/dbraw/zinc/03/86/12/353038612.db2.gz SZDKMKNJODOYMU-UHFFFAOYSA-N 0 0 214.290 0.947 10 0 BCAERN CO[C@]1(C2N=NC(=S)N2)CCOC1 ZINC000306847233 353042256 /nfs/dbraw/zinc/04/22/56/353042256.db2.gz JNWMPJAPOCHIJZ-SSDOTTSWSA-N 0 0 201.251 0.355 10 0 BCAERN CS(C)(=O)=NC(=O)Cc1csc(N)n1 ZINC000307036295 353050925 /nfs/dbraw/zinc/05/09/25/353050925.db2.gz WXCRTVPNXLCFEV-UHFFFAOYSA-N 0 0 233.318 0.522 10 0 BCAERN Cc1cc([C@@H](NN)c2cn[nH]n2)sn1 ZINC000307713188 353106880 /nfs/dbraw/zinc/10/68/80/353106880.db2.gz ZRNGLEWWJXYMHH-ZETCQYMHSA-N 0 0 210.266 0.122 10 0 BCAERN CC[C@H]1CN(C(=O)NC(C)C)C[C@H]1O ZINC000307719259 353109183 /nfs/dbraw/zinc/10/91/83/353109183.db2.gz QYQSGLSSYYSWJN-DTWKUNHWSA-N 0 0 200.282 0.807 10 0 BCAERN C[C@H](NC(=O)[C@@H]1C[C@@H](F)C[NH2+]1)C1CC1 ZINC000307725014 353113329 /nfs/dbraw/zinc/11/33/29/353113329.db2.gz BGJNJWNQSIWHOX-ZQARSLAVSA-N 0 0 200.257 0.601 10 0 BCAERN Cn1cc(C(=O)Cc2ccccn2)nn1 ZINC000307745236 353099465 /nfs/dbraw/zinc/09/94/65/353099465.db2.gz RFHUOCDACKEKMX-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN Cn1nccc1CNC(=O)c1ccnc(N)c1 ZINC000071336455 180843714 /nfs/dbraw/zinc/84/37/14/180843714.db2.gz VWEJMMMDMNEQMQ-UHFFFAOYSA-N 0 0 231.259 0.327 10 0 BCAERN CCN1C(=O)[C@@]2(CCSC2)NC1=S ZINC000307755803 353129757 /nfs/dbraw/zinc/12/97/57/353129757.db2.gz FOTGQQBVRDINKQ-QMMMGPOBSA-N 0 0 216.331 0.599 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)C(C)(C)S(C)(=O)=O ZINC000344800822 353118502 /nfs/dbraw/zinc/11/85/02/353118502.db2.gz WLYDREHTHSEJLI-HTQZYQBOSA-N 0 0 249.332 0.103 10 0 BCAERN Cn1ccc(N2[C@H](C[NH3+])CC[C@H]2C(=O)[O-])c1 ZINC000536955191 323965337 /nfs/dbraw/zinc/96/53/37/323965337.db2.gz PFGUPNGAIVTCBX-WPRPVWTQSA-N 0 0 223.276 0.406 10 0 BCAERN CC(=O)CC(=O)NC(=O)c1ccncc1 ZINC000196710388 188086316 /nfs/dbraw/zinc/08/63/16/188086316.db2.gz DHTGTJHRGHLHPD-UHFFFAOYSA-N 0 0 206.201 0.317 10 0 BCAERN Cc1ccc2onc(CS(N)(=O)=O)c2c1 ZINC000169335044 188078543 /nfs/dbraw/zinc/07/85/43/188078543.db2.gz YTCRQUMLHUCZMA-UHFFFAOYSA-N 0 0 226.257 0.925 10 0 BCAERN COc1ccc(Cc2nc(N)n[nH]2)cc1OC ZINC000003723228 188101605 /nfs/dbraw/zinc/10/16/05/188101605.db2.gz AIMXSVPSHICVKL-UHFFFAOYSA-N 0 0 234.259 0.995 10 0 BCAERN CC(C)(CO)NC(=O)C1([NH3+])CCCCC1 ZINC000035605273 188103888 /nfs/dbraw/zinc/10/38/88/188103888.db2.gz ZJBFYKQAFSCOIG-UHFFFAOYSA-N 0 0 214.309 0.535 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000035734966 188104211 /nfs/dbraw/zinc/10/42/11/188104211.db2.gz NMHFVUMHHKEWPM-UTLUCORTSA-N 0 0 214.309 0.653 10 0 BCAERN CC(=O)N(CC(C)C)[C@H]1CCS(=O)(=O)C1 ZINC000012176366 188105061 /nfs/dbraw/zinc/10/50/61/188105061.db2.gz JTAKCJAJPPESDH-JTQLQIEISA-N 0 0 233.333 0.678 10 0 BCAERN CC(=O)O[C@@H]1CCCN2C(=O)C[C@H](C)N[C@H]12 ZINC000255978629 188086850 /nfs/dbraw/zinc/08/68/50/188086850.db2.gz IHJKEXKQZOVXCL-NMLBEHRDSA-N 0 0 226.276 0.248 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1 ZINC000020552231 188108718 /nfs/dbraw/zinc/10/87/18/188108718.db2.gz JOUGQVIPEYUEHV-SNVBAGLBSA-N 0 0 214.309 0.733 10 0 BCAERN COc1cc(N)ccc1NC(=O)Cn1cncn1 ZINC000022222326 188109324 /nfs/dbraw/zinc/10/93/24/188109324.db2.gz QFWPKRBZQBQAGX-UHFFFAOYSA-N 0 0 247.258 0.508 10 0 BCAERN Cc1nn(CO[C@H]2CCOC2)c(C)c1N ZINC000309020442 538110024 /nfs/dbraw/zinc/11/00/24/538110024.db2.gz UGKXBLHGLBPSGI-VIFPVBQESA-N 0 0 211.265 0.845 10 0 BCAERN Cc1cc(N)cnc1NCCN1CCOCC1 ZINC000036241438 188112961 /nfs/dbraw/zinc/11/29/61/188112961.db2.gz WMMJTLPFVFKSSE-UHFFFAOYSA-N 0 0 236.319 0.716 10 0 BCAERN COc1ccncc1Cn1cc(N)cn1 ZINC000309033768 538110131 /nfs/dbraw/zinc/11/01/31/538110131.db2.gz DLLCBCLAYLERON-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN Cc1nn(CCn2cncn2)c(C)c1N ZINC000309045469 538110164 /nfs/dbraw/zinc/11/01/64/538110164.db2.gz MVDNCZHSKFFBKE-UHFFFAOYSA-N 0 0 206.253 0.374 10 0 BCAERN CCc1ccc([C@@H](O)[C@H]([NH3+])C(=O)[O-])cc1 ZINC000077302612 188117215 /nfs/dbraw/zinc/11/72/15/188117215.db2.gz ULUUBGLWZDIXQZ-VHSXEESVSA-N 0 0 209.245 0.694 10 0 BCAERN COc1ccc(CNc2nc[nH]c(=O)c2N)cc1 ZINC000040753947 188117769 /nfs/dbraw/zinc/11/77/69/188117769.db2.gz BHEYXEDKZZSHTI-UHFFFAOYSA-N 0 0 246.270 0.973 10 0 BCAERN CC(C)N(CC(N)=O)c1ccc(N)c2nonc21 ZINC000042428381 188119296 /nfs/dbraw/zinc/11/92/96/188119296.db2.gz AOGHIPMGUTYJNJ-UHFFFAOYSA-N 0 0 249.274 0.505 10 0 BCAERN CC(C)C[C@@H](C)N(C)C(=O)Cn1cnc(N)n1 ZINC000042271304 188119797 /nfs/dbraw/zinc/11/97/97/188119797.db2.gz DKFXJUYNXISGFX-SECBINFHSA-N 0 0 239.323 0.753 10 0 BCAERN CN1CCN(C)[C@@H](c2ncc(C=O)s2)C1 ZINC000226077682 353193376 /nfs/dbraw/zinc/19/33/76/353193376.db2.gz WSNYCQDOUIOXCE-SECBINFHSA-N 0 0 225.317 0.874 10 0 BCAERN CC(=O)N(C(C)=O)c1nc2c(c(=O)[n-]1)N=NC2 ZINC000089212141 188144467 /nfs/dbraw/zinc/14/44/67/188144467.db2.gz NTMDHGMZXBLJNV-UHFFFAOYSA-N 0 0 235.203 0.267 10 0 BCAERN O=C([O-])C[N@H+]1CC[C@]2(CC[C@@H](CO)C2)C1 ZINC000095078460 188145507 /nfs/dbraw/zinc/14/55/07/188145507.db2.gz RUGLEROSJAFULU-KOLCDFICSA-N 0 0 213.277 0.556 10 0 BCAERN CCOC(=O)[C@@H](C)NCC(=O)N[C@H](C)C(C)C ZINC000049372434 188124748 /nfs/dbraw/zinc/12/47/48/188124748.db2.gz SDBUAPWUUOQRKX-NXEZZACHSA-N 0 0 244.335 0.688 10 0 BCAERN CC(=O)N(C)CC(=O)Nc1ccccc1CO ZINC000049361876 188124913 /nfs/dbraw/zinc/12/49/13/188124913.db2.gz OUHARRDBIGKJMV-UHFFFAOYSA-N 0 0 236.271 0.596 10 0 BCAERN Cc1cc([N-]S(=O)(=O)[C@H]2CCC[NH2+]C2)on1 ZINC000049632290 188125392 /nfs/dbraw/zinc/12/53/92/188125392.db2.gz HROAONHBWNMYIM-QMMMGPOBSA-N 0 0 245.304 0.477 10 0 BCAERN Cc1cnc(N)c([C@H](O)c2cn[nH]c2)c1 ZINC000309121189 538110508 /nfs/dbraw/zinc/11/05/08/538110508.db2.gz UEYJTROOEACQIY-SECBINFHSA-N 0 0 204.233 0.777 10 0 BCAERN CC(C)(c1cc(N)n[nH]1)S(C)(=O)=O ZINC000069714430 188130828 /nfs/dbraw/zinc/13/08/28/188130828.db2.gz JEGIQZFLPMPIQO-UHFFFAOYSA-N 0 0 203.267 0.272 10 0 BCAERN CCOc1cncc(C(=O)N2CCNC(=O)C2)c1 ZINC000075403633 188132631 /nfs/dbraw/zinc/13/26/31/188132631.db2.gz CGJPCMDIWXLNKE-UHFFFAOYSA-N 0 0 249.270 0.052 10 0 BCAERN CC(C)(C)OC(=O)N1CCn2c(N)nnc2C1 ZINC000075843716 188132898 /nfs/dbraw/zinc/13/28/98/188132898.db2.gz CODGMJXYPMPBHR-UHFFFAOYSA-N 0 0 239.279 0.611 10 0 BCAERN COc1cc(Br)cn(CCO)c1=O ZINC000076981649 188135581 /nfs/dbraw/zinc/13/55/81/188135581.db2.gz AUOYRYUJYONAHW-UHFFFAOYSA-N 0 0 248.076 0.612 10 0 BCAERN C[C@H](NC(=O)c1cnn(C)c1N)[C@H]1CCCO1 ZINC000134408826 538112041 /nfs/dbraw/zinc/11/20/41/538112041.db2.gz AXGFHYWKOGFRPA-IONNQARKSA-N 0 0 238.291 0.300 10 0 BCAERN C[C@H](CC1CCC1)NC(=O)[C@H]1COCCN1 ZINC000638996507 353232890 /nfs/dbraw/zinc/23/28/90/353232890.db2.gz MMYRPPWNWJLDFS-MWLCHTKSSA-N 0 0 226.320 0.670 10 0 BCAERN COc1cccc(C(=O)C(=O)N(C)C)c1 ZINC000049813701 188153591 /nfs/dbraw/zinc/15/35/91/188153591.db2.gz YFCBVFSFDCBAKC-UHFFFAOYSA-N 0 0 207.229 0.966 10 0 BCAERN CC1(C)C[C@@H]1NC(=O)Cn1ccc(N)n1 ZINC000050468665 188153958 /nfs/dbraw/zinc/15/39/58/188153958.db2.gz PYMSJTUQPXIRKM-ZETCQYMHSA-N 0 0 208.265 0.380 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)N[C@@H]1CCCOC1 ZINC000358924139 188154109 /nfs/dbraw/zinc/15/41/09/188154109.db2.gz XEVCADOLUBVTOP-ZJUUUORDSA-N 0 0 244.335 0.872 10 0 BCAERN CC(=O)NC(=O)c1c(C)oc(C)cc1=O ZINC000206418046 188161246 /nfs/dbraw/zinc/16/12/46/188161246.db2.gz WFGYVGXMLAJVLN-UHFFFAOYSA-N 0 0 209.201 0.533 10 0 BCAERN COC(=O)[C@@H]1Cc2ccc(OC)cc2C(=O)O1 ZINC000229962874 538111615 /nfs/dbraw/zinc/11/16/15/538111615.db2.gz XRADGQDHTVGMAE-JTQLQIEISA-N 0 0 236.223 0.950 10 0 BCAERN Cc1cc(N)cc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000638991847 353222979 /nfs/dbraw/zinc/22/29/79/353222979.db2.gz COCJORTYMOOOOM-QMMMGPOBSA-N 0 0 233.271 0.652 10 0 BCAERN NS(=O)(=O)CCCCC1CCOCC1 ZINC000300735492 538111668 /nfs/dbraw/zinc/11/16/68/538111668.db2.gz HAJOKZQFJXNTLN-UHFFFAOYSA-N 0 0 221.322 0.872 10 0 BCAERN OCc1ccnc(NC[C@@H]2CCC[C@@H]2O)n1 ZINC000309664134 188169004 /nfs/dbraw/zinc/16/90/04/188169004.db2.gz ZPIQPMCRZYZKDH-WPRPVWTQSA-N 0 0 223.276 0.542 10 0 BCAERN CC(C)C[C@H]1CNCC[N@@H+]1CCC(=O)[O-] ZINC000095760815 188147062 /nfs/dbraw/zinc/14/70/62/188147062.db2.gz CDLOOAJMTXFSTL-JTQLQIEISA-N 0 0 214.309 0.781 10 0 BCAERN CC(C)C[C@@H](C)NC(=O)c1nonc1N ZINC000054420045 188177050 /nfs/dbraw/zinc/17/70/50/188177050.db2.gz GMEKZQBZIAIARK-ZCFIWIBFSA-N 0 0 212.253 0.816 10 0 BCAERN C/C(=C\C(N)=O)NC(=O)Cc1ccccc1 ZINC000065748426 188184811 /nfs/dbraw/zinc/18/48/11/188184811.db2.gz PXFLNHFUTIVCHQ-VQHVLOKHSA-N 0 0 218.256 0.734 10 0 in-vitro BCAERN C[C@@]1(c2ccc(N)cc2)CC(=O)NC1=O ZINC000027559202 363211476 /nfs/dbraw/zinc/21/14/76/363211476.db2.gz MAUIJSRGENXQBY-NSHDSACASA-N 0 0 204.229 0.573 10 0 in-vivo BCAERN CC[C@H](C)C[C@H](C)NC(=O)[C@H]1COCCN1 ZINC000251951806 353293752 /nfs/dbraw/zinc/29/37/52/353293752.db2.gz UNQYUKIDEVFNFW-GARJFASQSA-N 0 0 228.336 0.916 10 0 BCAERN CCNC(=O)c1sc(N(C)C)nc1N ZINC000128914132 353305381 /nfs/dbraw/zinc/30/53/81/353305381.db2.gz AYPOAZRWDWFYSZ-UHFFFAOYSA-N 0 0 214.294 0.541 10 0 BCAERN Cn1ccc(C(=O)N2CCC[C@@H]2CCCO)n1 ZINC000225907633 538114586 /nfs/dbraw/zinc/11/45/86/538114586.db2.gz JKHJBBCIIJJOPI-SNVBAGLBSA-N 0 0 237.303 0.797 10 0 BCAERN CCn1ccnc1C(=O)c1cnsn1 ZINC000160160678 353347038 /nfs/dbraw/zinc/34/70/38/353347038.db2.gz MMBJVEOUHXYKDO-UHFFFAOYSA-N 0 0 208.246 0.986 10 0 BCAERN COC(=O)c1nnc(-c2snnc2C)o1 ZINC000165558232 353386184 /nfs/dbraw/zinc/38/61/84/353386184.db2.gz MWZZWWDZJLPKHT-UHFFFAOYSA-N 0 0 226.217 0.683 10 0 BCAERN COC(=O)c1nnc([C@@H]2CCO[C@@H]2C)o1 ZINC000165562273 353387009 /nfs/dbraw/zinc/38/70/09/353387009.db2.gz KJEHARWIMPHWRL-PHDIDXHHSA-N 0 0 212.205 0.749 10 0 BCAERN O=S(=O)(c1cc[nH]n1)N1CCCCO1 ZINC000223248903 353398007 /nfs/dbraw/zinc/39/80/07/353398007.db2.gz DWTMMTHCJGDVTL-UHFFFAOYSA-N 0 0 217.250 0.126 10 0 BCAERN CC[C@H](C)OCn1cc(N)c(=O)[nH]c1=O ZINC000309014004 538117576 /nfs/dbraw/zinc/11/75/76/538117576.db2.gz QHAKUSLTIFQMDZ-LURJTMIESA-N 0 0 213.237 0.304 10 0 BCAERN CC(C)[C@H](Nc1nc(N)ns1)C(N)=O ZINC000231062927 353560395 /nfs/dbraw/zinc/56/03/95/353560395.db2.gz ORQIZVQFAFEENO-BYPYZUCNSA-N 0 0 215.282 0.042 10 0 BCAERN CC1(CN2CCC(=O)C2=O)CCOCC1 ZINC000232821181 353624404 /nfs/dbraw/zinc/62/44/04/353624404.db2.gz DKCPREVWZBYOIO-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN C[C@@H]1CCC[C@](CO)(NS(C)(=O)=O)C1 ZINC000053108735 353638510 /nfs/dbraw/zinc/63/85/10/353638510.db2.gz NDEYWSLYWXTTDR-BDAKNGLRSA-N 0 0 221.322 0.477 10 0 BCAERN CCOCn1nc(N)nc1Br ZINC000231803012 353662226 /nfs/dbraw/zinc/66/22/26/353662226.db2.gz QHNSJRGLANFSMQ-UHFFFAOYSA-N 0 0 221.058 0.617 10 0 BCAERN CN(CC(F)(F)F)[C@H]1COCC[C@H]1O ZINC000252430153 363244308 /nfs/dbraw/zinc/24/43/08/363244308.db2.gz YKARJEMXFIUMRH-NKWVEPMBSA-N 0 0 213.199 0.630 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccc[nH]1 ZINC000084227990 188480363 /nfs/dbraw/zinc/48/03/63/188480363.db2.gz LMZDENNWCADOCB-WPRPVWTQSA-N 0 0 208.261 0.906 10 0 BCAERN CC(C)Cn1ccnc(N2CC(CO)C2)c1=O ZINC000091488383 188488292 /nfs/dbraw/zinc/48/82/92/188488292.db2.gz YNUOKXQYILAZNU-UHFFFAOYSA-N 0 0 237.303 0.328 10 0 BCAERN COC(=O)c1cc(Cl)nnc1OC ZINC000223301209 353752153 /nfs/dbraw/zinc/75/21/53/353752153.db2.gz PKXXKDJDYMOWHE-UHFFFAOYSA-N 0 0 202.597 0.925 10 0 BCAERN CNc1nc(C)cc(C)c1S(N)(=O)=O ZINC000606303549 353859216 /nfs/dbraw/zinc/85/92/16/353859216.db2.gz UTKJWUCHVXWDDV-UHFFFAOYSA-N 0 0 215.278 0.388 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2ccns2)C1 ZINC000639151704 353849535 /nfs/dbraw/zinc/84/95/35/353849535.db2.gz OQDMZIIEWICIBT-IUCAKERBSA-N 0 0 228.317 0.725 10 0 BCAERN O=C(CC1CCC1)N[C@H]1CCc2ncnn2C1 ZINC000173371713 188522052 /nfs/dbraw/zinc/52/20/52/188522052.db2.gz JMMWFPTYTXSSJZ-JTQLQIEISA-N 0 0 234.303 0.899 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[NH+]1CCC(C(N)=O)CC1 ZINC000011957129 188523023 /nfs/dbraw/zinc/52/30/23/188523023.db2.gz HIZSFHAGLRVCIR-SECBINFHSA-N 0 0 228.292 0.293 10 0 BCAERN N#CN1CC[C@@H](NC(=O)c2ccccc2)C1 ZINC000013529442 181053353 /nfs/dbraw/zinc/05/33/53/181053353.db2.gz TVMSXSKMOZBDQG-LLVKDONJSA-N 0 0 215.256 0.972 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCC(O)CC1 ZINC000343949538 354069617 /nfs/dbraw/zinc/06/96/17/354069617.db2.gz JEZKJMMXVDUBIX-SCZZXKLOSA-N 0 0 228.292 0.330 10 0 BCAERN COC[C@@H](O)CN[C@@H](C)c1ncc(C)o1 ZINC000230643644 363315545 /nfs/dbraw/zinc/31/55/45/363315545.db2.gz XOIOQWODQSOZLO-IUCAKERBSA-N 0 0 214.265 0.641 10 0 BCAERN CNC(=O)CCN[C@@H](C)c1ncc(C)o1 ZINC000230646189 363315959 /nfs/dbraw/zinc/31/59/59/363315959.db2.gz PQXSKYBNHFWCAG-QMMMGPOBSA-N 0 0 211.265 0.770 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NC2CC(CO)C2)[C@H](C)O1 ZINC000630086448 363334525 /nfs/dbraw/zinc/33/45/25/363334525.db2.gz DWTXZLXCOCQBHK-QNDJDPKUSA-N 0 0 227.304 0.687 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NC2CC(CO)C2)[C@H](C)O1 ZINC000630086445 363334530 /nfs/dbraw/zinc/33/45/30/363334530.db2.gz DWTXZLXCOCQBHK-JOUYRYFISA-N 0 0 227.304 0.687 10 0 BCAERN C[C@@H]1CC[C@H](CSC[C@@H](O)CO)O1 ZINC000232017919 363359724 /nfs/dbraw/zinc/35/97/24/363359724.db2.gz VTNGDSXMNFRICM-HRDYMLBCSA-N 0 0 206.307 0.640 10 0 BCAERN CC(C)(O)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000185720649 535257987 /nfs/dbraw/zinc/25/79/87/535257987.db2.gz YVEOUNLXDWNOBK-RKDXNWHRSA-N 0 0 215.293 0.425 10 0 BCAERN COCc1nc(CN[C@@H](C)COC)no1 ZINC000309188600 491063503 /nfs/dbraw/zinc/06/35/03/491063503.db2.gz PIKQQEGJMRAIAG-ZETCQYMHSA-N 0 0 215.253 0.341 10 0 BCAERN CC(C)c1nc(CN2C[C@@H](O)C[C@@H]2CO)no1 ZINC000179173760 366217733 /nfs/dbraw/zinc/21/77/33/366217733.db2.gz PEVCRPZXDWCXBA-BDAKNGLRSA-N 0 0 241.291 0.121 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)C1(C)CCC1 ZINC000334749515 354474208 /nfs/dbraw/zinc/47/42/08/354474208.db2.gz DTUKROOSIKPEDE-RKDXNWHRSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@@H](C(=O)NC1CC1)N1CCCC(=O)C1 ZINC000134202152 354599890 /nfs/dbraw/zinc/59/98/90/354599890.db2.gz LGHDVALEPWVJER-QMMMGPOBSA-N 0 0 210.277 0.318 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CCOC(C)C)C1 ZINC000345476450 354664288 /nfs/dbraw/zinc/66/42/88/354664288.db2.gz COQZRQILCVBQJJ-QWRGUYRKSA-N 0 0 245.319 0.410 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000345470676 354663567 /nfs/dbraw/zinc/66/35/67/354663567.db2.gz JWVULZNZSWWWRL-CHWFTXMASA-N 0 0 243.303 0.020 10 0 BCAERN CC(C)NS(=O)(=O)Nc1ncc[nH]1 ZINC000160779025 358488603 /nfs/dbraw/zinc/48/86/03/358488603.db2.gz AJAWCKCVIPQQGL-UHFFFAOYSA-N 0 0 204.255 0.064 10 0 BCAERN O=C1NCCN[C@@H]1c1ccc(Cl)nc1 ZINC000075089122 363413053 /nfs/dbraw/zinc/41/30/53/363413053.db2.gz FKDNPTDMTNIXEL-MRVPVSSYSA-N 0 0 211.652 0.496 10 0 BCAERN Cc1conc1C(=O)N1CC[C@@H](CCO)C1 ZINC000631988191 363435897 /nfs/dbraw/zinc/43/58/97/363435897.db2.gz ZZIRKHNUHLJZLP-VIFPVBQESA-N 0 0 224.260 0.828 10 0 BCAERN Cc1nc(Cl)cc(=O)n1C[C@@H](C)O ZINC000166205361 355327747 /nfs/dbraw/zinc/32/77/47/355327747.db2.gz NCFCTCIUEUJHFX-RXMQYKEDSA-N 0 0 202.641 0.586 10 0 BCAERN NC(=[NH2+])NCCc1cccc(C(=O)[O-])c1 ZINC000003591779 181190241 /nfs/dbraw/zinc/19/02/41/181190241.db2.gz QUYICSLJBMAOBK-UHFFFAOYSA-N 0 0 207.233 0.410 10 0 BCAERN NC(=[NH2+])c1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1 ZINC000096927717 181195497 /nfs/dbraw/zinc/19/54/97/181195497.db2.gz FMFJDMQBKYAGQW-MRVPVSSYSA-N 0 0 229.176 0.106 10 0 in-vitro BCAERN NN=C(N)c1ccc(C(F)(F)F)cn1 ZINC000000127223 181198709 /nfs/dbraw/zinc/19/87/09/181198709.db2.gz XMUIHNJDFNILOA-UHFFFAOYSA-N 0 0 204.155 0.889 10 0 BCAERN N=C(NO)c1nncn1Cc1ccccc1 ZINC000075848257 181200185 /nfs/dbraw/zinc/20/01/85/181200185.db2.gz GTVJUZYZDOLUDA-UHFFFAOYSA-N 0 0 217.232 0.631 10 0 BCAERN C[C@@H]1C[C@H](CNC(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000389074816 355596956 /nfs/dbraw/zinc/59/69/56/355596956.db2.gz XLKHDLQAUSZXCU-BBBLOLIVSA-N 0 0 240.303 0.054 10 0 BCAERN CCCOCC(=O)N[C@H]1CC[N@H+](CC)C1 ZINC000389165852 355740664 /nfs/dbraw/zinc/74/06/64/355740664.db2.gz MOONCEKQXBIOKV-JTQLQIEISA-N 0 0 214.309 0.623 10 0 BCAERN NC1=NC(=O)[C@H](c2ncc(Cl)s2)O1 ZINC000223357829 355759722 /nfs/dbraw/zinc/75/97/22/355759722.db2.gz RXKWNEPIFSFNMA-GSVOUGTGSA-N 0 0 217.637 0.709 10 0 BCAERN Nc1nc(Cl)nc([C@H]2COCCO2)n1 ZINC000137357043 355809123 /nfs/dbraw/zinc/80/91/23/355809123.db2.gz YGBOWYQRNKWQSX-SCSAIBSYSA-N 0 0 216.628 0.195 10 0 BCAERN NC(=O)C1CCN(C(=O)c2cc[nH]c2)CC1 ZINC000068228185 181216696 /nfs/dbraw/zinc/21/66/96/181216696.db2.gz YLMHXIMOKZENOY-UHFFFAOYSA-N 0 0 221.260 0.352 10 0 BCAERN COC(=O)[C@@H](C)N1CCSC[C@@H]1C ZINC000226395946 355868955 /nfs/dbraw/zinc/86/89/55/355868955.db2.gz PTMMMTZVEXSXMJ-JGVFFNPUSA-N 0 0 203.307 0.985 10 0 BCAERN NC(=O)C1CCC(Nc2cccnn2)CC1 ZINC000052830971 181216108 /nfs/dbraw/zinc/21/61/08/181216108.db2.gz SFZQVFADKSWCCV-UHFFFAOYSA-N 0 0 220.276 0.933 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000223462390 355929995 /nfs/dbraw/zinc/92/99/95/355929995.db2.gz DBICCLLZUMKENH-NTSWFWBYSA-N 0 0 201.251 0.096 10 0 BCAERN NC(=O)CCNC(=O)CCc1cccc(N)c1 ZINC000036748882 181224231 /nfs/dbraw/zinc/22/42/31/181224231.db2.gz YMIXHUOJJYIDRH-UHFFFAOYSA-N 0 0 235.287 0.193 10 0 BCAERN C[C@H]([NH2+][C@@H]1CCC[C@]1(C)CO)C(N)=O ZINC000389281978 355948843 /nfs/dbraw/zinc/94/88/43/355948843.db2.gz SGKHNDRKLHNAMP-QXFUBDJGSA-N 0 0 200.282 0.001 10 0 BCAERN NC(=O)CCN1C(=O)Cc2ccccc2C1=O ZINC000029342056 181222551 /nfs/dbraw/zinc/22/25/51/181222551.db2.gz GZDVHPWQIPPPJN-UHFFFAOYSA-N 0 0 232.239 0.087 10 0 BCAERN Cc1noc(CN2C[C@@H](F)C[C@@H]2CO)n1 ZINC000351629738 356035594 /nfs/dbraw/zinc/03/55/94/356035594.db2.gz PYZQDIMILJDYSU-JGVFFNPUSA-N 0 0 215.228 0.283 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc(O)c(Cl)c1 ZINC000043476587 181235604 /nfs/dbraw/zinc/23/56/04/181235604.db2.gz CGLGQMOQFRWIJH-UHFFFAOYSA-N 0 0 214.652 0.621 10 0 BCAERN NC(=O)CNC1=N[C@H](Cc2ccccc2)CS1 ZINC000063220122 181236108 /nfs/dbraw/zinc/23/61/08/181236108.db2.gz MESSRCKTFOHSBZ-SNVBAGLBSA-N 0 0 249.339 0.775 10 0 BCAERN NC(=O)CNc1ccc2scnc2c1N ZINC000035344287 181236551 /nfs/dbraw/zinc/23/65/51/181236551.db2.gz WHHSAHGYLXZGQX-UHFFFAOYSA-N 0 0 222.273 0.776 10 0 BCAERN NC(=O)CNc1ccc(C(N)=S)cc1 ZINC000019866615 181236760 /nfs/dbraw/zinc/23/67/60/181236760.db2.gz ORSSQDRZSSXJIP-UHFFFAOYSA-N 0 0 209.274 0.218 10 0 BCAERN NC(=O)CNc1cnc2ccccc2n1 ZINC000052076681 181236954 /nfs/dbraw/zinc/23/69/54/181236954.db2.gz SFUVYYRXFFXRLB-UHFFFAOYSA-N 0 0 202.217 0.527 10 0 BCAERN NC(=O)CNc1ncccc1Br ZINC000048759072 181237877 /nfs/dbraw/zinc/23/78/77/181237877.db2.gz WQINEJPOHHONSW-UHFFFAOYSA-N 0 0 230.065 0.741 10 0 BCAERN NC(=O)CNc1nc(Cl)nc(Cl)n1 ZINC000061518141 181238333 /nfs/dbraw/zinc/23/83/33/181238333.db2.gz JRQSLBYHZSDDQS-UHFFFAOYSA-N 0 0 222.035 0.076 10 0 BCAERN NC(=O)COc1ccc(N)cc1Cl ZINC000022218237 181239136 /nfs/dbraw/zinc/23/91/36/181239136.db2.gz VHEHLIWNIBTECT-UHFFFAOYSA-N 0 0 200.625 0.786 10 0 BCAERN NC(=O)COc1cccc(C(N)=S)c1 ZINC000019513761 181239347 /nfs/dbraw/zinc/23/93/47/181239347.db2.gz XHOBCVVBOSUVNA-UHFFFAOYSA-N 0 0 210.258 0.185 10 0 BCAERN NC(=O)COc1cccc(NCc2ncc[nH]2)c1 ZINC000049715179 181239599 /nfs/dbraw/zinc/23/95/99/181239599.db2.gz COJNWASCIQROEC-UHFFFAOYSA-N 0 0 246.270 0.886 10 0 BCAERN NC(=O)CCNC(=O)c1ccc(Cl)cc1N ZINC000036746684 181225662 /nfs/dbraw/zinc/22/56/62/181225662.db2.gz CODBWMOWNRMWOE-UHFFFAOYSA-N 0 0 241.678 0.527 10 0 BCAERN NC(=O)CCNC(=O)[C@H]1CCc2ccccc2N1 ZINC000036747580 181225796 /nfs/dbraw/zinc/22/57/96/181225796.db2.gz DRBANXSNIWLPMD-LLVKDONJSA-N 0 0 247.298 0.405 10 0 BCAERN NC(=O)CCOc1ccc2c(c1)OCO2 ZINC000033433126 181226631 /nfs/dbraw/zinc/22/66/31/181226631.db2.gz BQYIHAOKIQVPMR-UHFFFAOYSA-N 0 0 209.201 0.670 10 0 BCAERN NC(=O)CCNc1nncc2ccccc21 ZINC000036747463 181226736 /nfs/dbraw/zinc/22/67/36/181226736.db2.gz SYEFUQGSDMCPFS-UHFFFAOYSA-N 0 0 216.244 0.917 10 0 BCAERN NC(=O)CCNc1cc2c(cc1N)CC(=O)N2 ZINC000036747096 181226829 /nfs/dbraw/zinc/22/68/29/181226829.db2.gz CGWIGZUUAVTIQZ-UHFFFAOYSA-N 0 0 234.259 0.051 10 0 BCAERN NC(=O)CC[S@@](=O)c1c(F)cc(N)cc1F ZINC000048758838 181228033 /nfs/dbraw/zinc/22/80/33/181228033.db2.gz IAOMUMDLWQYAOH-INIZCTEOSA-N 0 0 248.254 0.530 10 0 BCAERN NC(=O)CCN1C(=S)N=NC1c1cccnc1 ZINC000036747562 181228374 /nfs/dbraw/zinc/22/83/74/181228374.db2.gz SLWFKINGSYSGHE-UHFFFAOYSA-N 0 0 249.299 0.504 10 0 BCAERN NC(=O)CSc1nnc(-c2ccccn2)o1 ZINC000001378670 181240787 /nfs/dbraw/zinc/24/07/87/181240787.db2.gz CDHNQNUYYJMRFR-UHFFFAOYSA-N 0 0 236.256 0.709 10 0 BCAERN CC(C)OC(=O)NCCNC(=O)C1CC1 ZINC000127809117 324785972 /nfs/dbraw/zinc/78/59/72/324785972.db2.gz UQJXJPOHQXELBQ-UHFFFAOYSA-N 0 0 214.265 0.647 10 0 BCAERN NC(=O)N1CCC([N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042548 181250410 /nfs/dbraw/zinc/25/04/10/181250410.db2.gz XKQCYERPPPNGGQ-SECBINFHSA-N 0 0 241.291 0.079 10 0 BCAERN NC(=O)C[C@@H]1CC(c2ccc(O)cc2)=NO1 ZINC000035567335 181243154 /nfs/dbraw/zinc/24/31/54/181243154.db2.gz SLUQAYLMKYXVPU-VIFPVBQESA-N 0 0 220.228 0.761 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1cccc(Cl)c1 ZINC000037481742 181245457 /nfs/dbraw/zinc/24/54/57/181245457.db2.gz IPNYWTAAJDIUOD-QMMMGPOBSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)Cc1nc(COc2ccccc2)n[nH]1 ZINC000040358892 181247159 /nfs/dbraw/zinc/24/71/59/181247159.db2.gz QHTSGTRISPEGEV-UHFFFAOYSA-N 0 0 232.243 0.412 10 0 BCAERN CCn1c(C)nnc1CN1C[C@H](C)[C@H](O)C1 ZINC000351821229 356090673 /nfs/dbraw/zinc/09/06/73/356090673.db2.gz GZJUISBJTYLJTJ-WCBMZHEXSA-N 0 0 224.308 0.419 10 0 BCAERN NC(=O)Cn1ccnc1-c1cccc(N)c1 ZINC000037471400 181248787 /nfs/dbraw/zinc/24/87/87/181248787.db2.gz FWIIIRQQBKTJHK-UHFFFAOYSA-N 0 0 216.244 0.618 10 0 BCAERN NC(=O)Cn1ccc2c1cccc2C=O ZINC000020436682 181248793 /nfs/dbraw/zinc/24/87/93/181248793.db2.gz VZDYAWSYLSKDEO-UHFFFAOYSA-N 0 0 202.213 0.939 10 0 BCAERN NC(=O)Nc1cc2c(cc1N)OCCCO2 ZINC000036744214 181263075 /nfs/dbraw/zinc/26/30/75/181263075.db2.gz FTGHILLKWAMZHU-UHFFFAOYSA-N 0 0 223.232 0.921 10 0 BCAERN O=C(N1C[C@H]2CCC[C@@H]21)N1CCOCC1 ZINC000336125781 134093138 /nfs/dbraw/zinc/09/31/38/134093138.db2.gz GYYFLRGDQPPONB-ZJUUUORDSA-N 0 0 210.277 0.923 10 0 BCAERN NC(=O)[C@@H](N)c1cc(F)c(F)c(F)c1 ZINC000062712274 181264972 /nfs/dbraw/zinc/26/49/72/181264972.db2.gz RTNBPFFKZXVZBE-ZETCQYMHSA-N 0 0 204.151 0.589 10 0 BCAERN NC(=O)[C@@H](SC[C@@H](O)CO)c1ccccc1 ZINC000177420103 181266295 /nfs/dbraw/zinc/26/62/95/181266295.db2.gz AOQDJWOEGCZELA-UWVGGRQHSA-N 0 0 241.312 0.299 10 0 BCAERN NC(=O)[C@@H]1CCCN1Cc1cc(F)ccc1N ZINC000035308483 181269967 /nfs/dbraw/zinc/26/99/67/181269967.db2.gz HWIXSXMWRIZRMJ-NSHDSACASA-N 0 0 237.278 0.858 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1cccc(F)c1N ZINC000037419121 181270616 /nfs/dbraw/zinc/27/06/16/181270616.db2.gz OOGPJQMVJGKBPI-VIFPVBQESA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1cc(N)cc(F)c1 ZINC000037666645 181271016 /nfs/dbraw/zinc/27/10/16/181271016.db2.gz OFNAYXKXNWKGQF-JTQLQIEISA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(F)cc1N ZINC000020294081 181271065 /nfs/dbraw/zinc/27/10/65/181271065.db2.gz NLAKSTMIKZIXQK-JTQLQIEISA-N 0 0 223.251 0.862 10 0 BCAERN C[C@]([NH3+])(Cc1ccnc(C(=O)[O-])c1)C(=O)[O-] ZINC000137799018 356424697 /nfs/dbraw/zinc/42/46/97/356424697.db2.gz HHIBNEJCBHSOQL-JTQLQIEISA-N 0 0 224.216 0.124 10 0 BCAERN NC(=O)[C@@H]1C[C@@H](F)CN1C/C=C/Cl ZINC000284886943 181273901 /nfs/dbraw/zinc/27/39/01/181273901.db2.gz SGVRKCXVMGYTGC-RIKBEKRRSA-N 0 0 206.648 0.637 10 0 BCAERN NC(=O)[C@H](SC[C@H](O)CO)c1ccccc1 ZINC000177420092 181278537 /nfs/dbraw/zinc/27/85/37/181278537.db2.gz AOQDJWOEGCZELA-NXEZZACHSA-N 0 0 241.312 0.299 10 0 BCAERN CS(=O)(=O)CCc1ncc(N)cc1F ZINC000146039843 356484162 /nfs/dbraw/zinc/48/41/62/356484162.db2.gz LCWJOOZEVOOUAK-UHFFFAOYSA-N 0 0 218.253 0.390 10 0 BCAERN C[C@H](c1ocnc1CN)S(C)(=O)=O ZINC000168014980 356491561 /nfs/dbraw/zinc/49/15/61/356491561.db2.gz RSNSNJQYZPVSBX-RXMQYKEDSA-N 0 0 204.251 0.239 10 0 BCAERN C=CS(=O)(=O)NCc1cc(C)on1 ZINC000618255344 356469128 /nfs/dbraw/zinc/46/91/28/356469128.db2.gz BEBJTDAHESHQGD-UHFFFAOYSA-N 0 0 202.235 0.546 10 0 BCAERN NC(=O)[C@H]1CCCCN1Cc1ccc(O)c(N)c1 ZINC000042403920 181279860 /nfs/dbraw/zinc/27/98/60/181279860.db2.gz QFYHCQHWMSFXPM-LLVKDONJSA-N 0 0 249.314 0.814 10 0 BCAERN NC(=O)[C@H](O)c1ccc(F)c(Cl)c1 ZINC000077297666 181277823 /nfs/dbraw/zinc/27/78/23/181277823.db2.gz XNQGUEWQOSJKEU-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN NC(=O)[C@H]1CCC[N@@H+]1CCc1ccccc1N ZINC000052918233 181282593 /nfs/dbraw/zinc/28/25/93/181282593.db2.gz NANVJXJEFNHNQA-GFCCVEGCSA-N 0 0 233.315 0.761 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)C[C@@H]1C=CCC1 ZINC000091785934 181283575 /nfs/dbraw/zinc/28/35/75/181283575.db2.gz JHDFNHZWHFDMSW-NXEZZACHSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@H]1COCCN1C(=O)[C@@H]1CC=CCC1 ZINC000091779157 181283647 /nfs/dbraw/zinc/28/36/47/181283647.db2.gz WAWPEFYHLNHVDX-NXEZZACHSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@H]1COCCN1C/C(Cl)=C/Cl ZINC000092421272 181283768 /nfs/dbraw/zinc/28/37/68/181283768.db2.gz FFTINJSILRCHGE-FXHNIGACSA-N 0 0 239.102 0.492 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCCCCO)O1 ZINC000193053188 356526079 /nfs/dbraw/zinc/52/60/79/356526079.db2.gz CRXUCOSQNAQICA-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](O)CC[C@H]1C ZINC000421032730 192308776 /nfs/dbraw/zinc/30/87/76/192308776.db2.gz ZDHUPDOYHCZTMT-ZJUUUORDSA-N 0 0 239.323 0.599 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000613549855 363482809 /nfs/dbraw/zinc/48/28/09/363482809.db2.gz VAFLEARISRIROR-WYFGTUCQSA-N 0 0 227.304 0.546 10 0 BCAERN COC1CCN(CC(F)(F)CN)CC1 ZINC000379658117 538455925 /nfs/dbraw/zinc/45/59/25/538455925.db2.gz NDGNUVAXGHFOOY-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN C[C@@H](CN(C)C(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000387149269 363521110 /nfs/dbraw/zinc/52/11/10/363521110.db2.gz NWTVYHKEKRVGQO-CABZTGNLSA-N 0 0 242.319 0.698 10 0 BCAERN CCS(=O)(=O)c1cccnc1C(N)=S ZINC000675057644 538479760 /nfs/dbraw/zinc/47/97/60/538479760.db2.gz GUCFVSDHFPQUBU-UHFFFAOYSA-N 0 0 230.314 0.509 10 0 BCAERN CC(C)(C(N)=S)N1C(=O)CCC1=O ZINC000040350139 356648904 /nfs/dbraw/zinc/64/89/04/356648904.db2.gz SNWQHEWDXRQADH-UHFFFAOYSA-N 0 0 200.263 0.200 10 0 BCAERN COCCC(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675055454 538475750 /nfs/dbraw/zinc/47/57/50/538475750.db2.gz UAFVFRVBQAIUEF-NXEZZACHSA-N 0 0 243.303 0.069 10 0 BCAERN [NH3+]C[C@@H](O)Cc1nc2cc(C(=O)[O-])ccc2[nH]1 ZINC000675056201 538477571 /nfs/dbraw/zinc/47/75/71/538477571.db2.gz LNLQJIBVILVNFA-ZETCQYMHSA-N 0 0 235.243 0.123 10 0 BCAERN N[S@@](=O)C[C@H]1CCC2(CCOCC2)CO1 ZINC000675068436 538496452 /nfs/dbraw/zinc/49/64/52/538496452.db2.gz XQBUFFFFRXHQBW-PSLIRLAXSA-N 0 0 233.333 0.585 10 0 BCAERN Cn1ncc(N)c1-c1cncc(C=O)c1 ZINC000675068497 538496849 /nfs/dbraw/zinc/49/68/49/538496849.db2.gz AXOLHEWDAYEUTF-UHFFFAOYSA-N 0 0 202.217 0.877 10 0 BCAERN C[C@H](NC(=O)C1CCCC1)C(N)=S ZINC000040351761 356652056 /nfs/dbraw/zinc/65/20/56/356652056.db2.gz PGDXBJZVSFIZLZ-LURJTMIESA-N 0 0 200.307 0.967 10 0 BCAERN CC(=O)N1CCCC[C@H]1CC[S@@](N)=O ZINC000675068785 538497005 /nfs/dbraw/zinc/49/70/05/538497005.db2.gz SUAGSDMAMCSBET-XPTSAGLGSA-N 0 0 218.322 0.400 10 0 BCAERN COC(=O)[C@@H]1CCN(c2ccc(C=O)cn2)C1 ZINC000675067867 538495637 /nfs/dbraw/zinc/49/56/37/538495637.db2.gz KRDVQNYUTJJCHH-SNVBAGLBSA-N 0 0 234.255 0.893 10 0 BCAERN N=c1nc2[nH][nH]cc-2c(Br)n1 ZINC000675067969 538495680 /nfs/dbraw/zinc/49/56/80/538495680.db2.gz PJBXYNIVGXEBTC-UHFFFAOYSA-N 0 0 214.026 0.480 10 0 BCAERN Cc1ccc([C@H]2CNC(=O)CN2)cc1N ZINC000675069896 538499044 /nfs/dbraw/zinc/49/90/44/538499044.db2.gz LYDOYMJSNBOCLH-SNVBAGLBSA-N 0 0 205.261 0.338 10 0 BCAERN CC(C)[C@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675069760 538499131 /nfs/dbraw/zinc/49/91/31/538499131.db2.gz YDCFGWDPOZGHCI-SSDOTTSWSA-N 0 0 224.264 0.667 10 0 BCAERN COC(=O)[C@H]1CCN(c2ccnc(C=O)c2)C1 ZINC000675069612 538499438 /nfs/dbraw/zinc/49/94/38/538499438.db2.gz ZKGACHNNFKAPLW-VIFPVBQESA-N 0 0 234.255 0.893 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1C[C@H]([S@@](N)=O)C1 ZINC000675070760 538500841 /nfs/dbraw/zinc/50/08/41/538500841.db2.gz CCOMQVHKPZXXBP-LEJLMFORSA-N 0 0 219.306 0.729 10 0 BCAERN CC[C@@H](C(N)=S)N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000040365149 356672467 /nfs/dbraw/zinc/67/24/67/356672467.db2.gz BQRSJIPFBIVPKR-JKUQZMGJSA-N 0 0 212.274 0.056 10 0 BCAERN C[C@@H](C(N)=S)N1C(=O)C[C@H](C)C1=O ZINC000040365078 356672725 /nfs/dbraw/zinc/67/27/25/356672725.db2.gz XJVAILRPIXIPAH-WHFBIAKZSA-N 0 0 200.263 0.056 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000323992039 356673089 /nfs/dbraw/zinc/67/30/89/356673089.db2.gz KPBUURAZDQOGLC-GXSJLCMTSA-N 0 0 224.304 0.673 10 0 BCAERN CC[C@@](C)(C(N)=S)N1C(=O)CCC1=O ZINC000040365546 356673188 /nfs/dbraw/zinc/67/31/88/356673188.db2.gz YJDVZVSSQGRCJQ-VIFPVBQESA-N 0 0 214.290 0.590 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](C[S@](N)=O)C1 ZINC000675071775 538502516 /nfs/dbraw/zinc/50/25/16/538502516.db2.gz QQAORBPMGCPWJG-ZKANADHPSA-N 0 0 248.348 0.866 10 0 BCAERN COC(=O)C1([S@](N)=O)CCCCC1 ZINC000675071834 538502566 /nfs/dbraw/zinc/50/25/66/538502566.db2.gz RUVFEIPJHBWHEI-CYBMUJFWSA-N 0 0 205.279 0.485 10 0 BCAERN CCCCNC(=O)NC1CC(N)(C(=O)OC)C1 ZINC000675072596 538503235 /nfs/dbraw/zinc/50/32/35/538503235.db2.gz ABZUQVSZYOCWMA-UHFFFAOYSA-N 0 0 243.307 0.119 10 0 BCAERN COC[C@H](CNC(=O)C(=O)OC)C(C)C ZINC000675073063 538504842 /nfs/dbraw/zinc/50/48/42/538504842.db2.gz QDYXWNNCLDLFSO-QMMMGPOBSA-N 0 0 217.265 0.194 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1C[C@H]2OCC[C@H]2N1 ZINC000675074019 538506917 /nfs/dbraw/zinc/50/69/17/538506917.db2.gz QBQWPQLUEWVORV-HRDYMLBCSA-N 0 0 213.277 0.848 10 0 BCAERN COC(=O)C(=O)N1C[C@@H](C(F)F)C2(CC2)C1 ZINC000675075639 538509592 /nfs/dbraw/zinc/50/95/92/538509592.db2.gz SXQHNLYCBVZQNF-LURJTMIESA-N 0 0 233.214 0.663 10 0 BCAERN C=CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000040378206 356690014 /nfs/dbraw/zinc/69/00/14/356690014.db2.gz ATAZOHSLMIURAO-UHFFFAOYSA-N 0 0 226.257 0.459 10 0 BCAERN OC1CC[NH+](C[C@@H]2C[C@H]3COC[C@H]3O2)CC1 ZINC000675079398 538517554 /nfs/dbraw/zinc/51/75/54/538517554.db2.gz FSSLUNRXIOGIDV-ZMLRMANQSA-N 0 0 227.304 0.247 10 0 BCAERN Cc1nn(C)c(Cl)c1Cn1cc(N)nn1 ZINC000125620816 538519544 /nfs/dbraw/zinc/51/95/44/538519544.db2.gz FJGNOLJZRJILFS-UHFFFAOYSA-N 0 0 226.671 0.604 10 0 BCAERN COC[C@@H](O)c1cnnn1CCSC ZINC000675081006 538521097 /nfs/dbraw/zinc/52/10/97/538521097.db2.gz ZEGXPAGBCAJVRE-MRVPVSSYSA-N 0 0 217.294 0.321 10 0 BCAERN O=Cc1ccc(N2CCCNC(=O)C2)s1 ZINC000083747864 538521103 /nfs/dbraw/zinc/52/11/03/538521103.db2.gz VOOVFUTUFBFTMY-UHFFFAOYSA-N 0 0 224.285 0.887 10 0 BCAERN COCN1C(=O)c2cccc(N)c2C1=O ZINC000083748877 538521774 /nfs/dbraw/zinc/52/17/74/538521774.db2.gz QATNBALKJMEENP-UHFFFAOYSA-N 0 0 206.201 0.469 10 0 BCAERN Cc1cn(CCc2nccn2C)nc1N ZINC000126160898 538531965 /nfs/dbraw/zinc/53/19/65/538531965.db2.gz RZIIVJXQEXRZQM-UHFFFAOYSA-N 0 0 205.265 0.750 10 0 BCAERN Cc1ccn([C@H]2CC[C@@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627187 538558233 /nfs/dbraw/zinc/55/82/33/538558233.db2.gz HCDHUBZMBJKFCE-WPRPVWTQSA-N 0 0 209.249 0.699 10 0 BCAERN NS(=O)(=O)[C@@H]1CCOC2(CCC2)C1 ZINC000086904909 538561585 /nfs/dbraw/zinc/56/15/85/538561585.db2.gz AIDPIVMZRXLPKZ-SSDOTTSWSA-N 0 0 205.279 0.377 10 0 BCAERN Cc1cn(C[C@H]2CN(C)CCO2)nc1N ZINC000086005888 538549314 /nfs/dbraw/zinc/54/93/14/538549314.db2.gz IMMUUZBPHBZROX-SECBINFHSA-N 0 0 210.281 0.104 10 0 BCAERN NC(=S)Cc1ccc(S(N)(=O)=O)cc1 ZINC000086064516 538550444 /nfs/dbraw/zinc/55/04/44/538550444.db2.gz WZMKFMWYFPQLIK-UHFFFAOYSA-N 0 0 230.314 0.163 10 0 BCAERN Nc1cn(CCCOCC(F)(F)F)nn1 ZINC000086491442 538554619 /nfs/dbraw/zinc/55/46/19/538554619.db2.gz NLQOKXUOPNCLEJ-UHFFFAOYSA-N 0 0 224.186 0.829 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@H](n2ccnc2)C1 ZINC000086626585 538557530 /nfs/dbraw/zinc/55/75/30/538557530.db2.gz WJSWILLVDBOQGP-WPRPVWTQSA-N 0 0 209.249 0.651 10 0 BCAERN CCCn1ncnc1Cn1ccc(N)n1 ZINC000083978507 538525501 /nfs/dbraw/zinc/52/55/01/538525501.db2.gz QIJICBSPHXSBPA-UHFFFAOYSA-N 0 0 206.253 0.515 10 0 BCAERN Cn1ncnc1Cn1cc(Cl)c(N)n1 ZINC000083971295 538526142 /nfs/dbraw/zinc/52/61/42/538526142.db2.gz NZUPEAHAPMQXEP-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN CNS(=O)(=O)c1cc(CO)ccc1OC ZINC000084152046 538527136 /nfs/dbraw/zinc/52/71/36/538527136.db2.gz HSSOJRRSXJPGNC-UHFFFAOYSA-N 0 0 231.273 0.096 10 0 BCAERN Cc1ccn([C@@H]2CC[C@]([NH3+])(C(=O)[O-])C2)n1 ZINC000086627177 538557817 /nfs/dbraw/zinc/55/78/17/538557817.db2.gz HCDHUBZMBJKFCE-PSASIEDQSA-N 0 0 209.249 0.699 10 0 BCAERN CCc1cc(Cn2cc(N)cn2)n(C)n1 ZINC000084244885 538528315 /nfs/dbraw/zinc/52/83/15/538528315.db2.gz JQSWQILRRZDGBD-UHFFFAOYSA-N 0 0 205.265 0.810 10 0 BCAERN CCc1nn(C)c(CS(N)(=O)=O)c1Cl ZINC000084297216 538528343 /nfs/dbraw/zinc/52/83/43/538528343.db2.gz SFRAHSPMOHCCND-UHFFFAOYSA-N 0 0 237.712 0.424 10 0 BCAERN Nc1cn(Cc2cccnc2)ccc1=O ZINC000133163616 538602351 /nfs/dbraw/zinc/60/23/51/538602351.db2.gz GIJMIPWSEHUPDS-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN COC(OC)C(=O)C=C(O)C1(C)CC1 ZINC000087364762 538566058 /nfs/dbraw/zinc/56/60/58/538566058.db2.gz NJGMKTZKPGFGBT-UHFFFAOYSA-N 0 0 200.234 0.934 10 0 BCAERN Nc1cc(=O)[nH]c2c(Br)cnn21 ZINC000095910935 538610073 /nfs/dbraw/zinc/61/00/73/538610073.db2.gz UCYRFRKAUMHZGC-UHFFFAOYSA-N 0 0 229.037 0.780 10 0 BCAERN NC(=O)c1cc(Cc2c[nH]cn2)ccc1O ZINC000033902082 181289048 /nfs/dbraw/zinc/28/90/48/181289048.db2.gz PCZBZLIVMVUXLV-UHFFFAOYSA-N 0 0 217.228 0.805 10 0 BCAERN CO[C@@]1(C(=O)N2CCCOCC2)CCOC1 ZINC000352568527 538722386 /nfs/dbraw/zinc/72/23/86/538722386.db2.gz AQRZRHDRAAJODZ-NSHDSACASA-N 0 0 229.276 0.041 10 0 BCAERN NC(=O)c1cc(N)ccc1N[C@H]1CCCNC1=O ZINC000050393038 181289918 /nfs/dbraw/zinc/28/99/18/181289918.db2.gz UKMMUJKQGIGHTG-JTQLQIEISA-N 0 0 248.286 0.058 10 0 BCAERN CC(=O)c1ccc(S(C)(=O)=O)n1C ZINC000082326528 166469024 /nfs/dbraw/zinc/46/90/24/166469024.db2.gz MWHGCKPKDPZBLF-UHFFFAOYSA-N 0 0 201.247 0.631 10 0 BCAERN CC[C@H](c1ccc(F)cn1)S(N)(=O)=O ZINC000156687929 538793894 /nfs/dbraw/zinc/79/38/94/538793894.db2.gz RVCNYEUSXHNMMV-MRVPVSSYSA-N 0 0 218.253 0.960 10 0 BCAERN CN1CCN(c2csc(C=O)c2)CC1=O ZINC000160562754 357071193 /nfs/dbraw/zinc/07/11/93/357071193.db2.gz HZFKKKVSYIRYHL-UHFFFAOYSA-N 0 0 224.285 0.839 10 0 BCAERN NC(=O)c1cnn(-c2csc(C=O)c2)c1 ZINC000160582250 357090401 /nfs/dbraw/zinc/09/04/01/357090401.db2.gz XOHCQFBXMLFDQC-UHFFFAOYSA-N 0 0 221.241 0.845 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cn[nH]c1 ZINC000040445259 357139010 /nfs/dbraw/zinc/13/90/10/357139010.db2.gz YIHNIGLKYKPTCP-DTWKUNHWSA-N 0 0 209.249 0.443 10 0 BCAERN Cc1nnsc1C(=O)N1CC(n2cccn2)C1 ZINC000585570596 538801945 /nfs/dbraw/zinc/80/19/45/538801945.db2.gz QMYOJPYHIMOUMH-UHFFFAOYSA-N 0 0 249.299 0.740 10 0 BCAERN NC(=O)c1cc(N)ccc1N1CCC[C@@H]1CO ZINC000042435280 181290284 /nfs/dbraw/zinc/29/02/84/181290284.db2.gz LZNAXNSDQDNQHL-SECBINFHSA-N 0 0 235.287 0.329 10 0 BCAERN CNS(=O)(=O)Nc1cc(F)ccc1O ZINC000160643270 357156681 /nfs/dbraw/zinc/15/66/81/357156681.db2.gz VVJVLHIZEYTSQZ-UHFFFAOYSA-N 0 0 220.225 0.407 10 0 BCAERN C[C@@H](O)[C@H]1CCN(c2cc(N)ns2)C1 ZINC000300034312 357174317 /nfs/dbraw/zinc/17/43/17/357174317.db2.gz UQIKRHQZHYQKBA-RQJHMYQMSA-N 0 0 213.306 0.932 10 0 BCAERN C[C@H]1CN(c2cc(N)ns2)CC[C@H]1O ZINC000300030894 357174347 /nfs/dbraw/zinc/17/43/47/357174347.db2.gz LUTRCGDWVVSQLR-NKWVEPMBSA-N 0 0 213.306 0.932 10 0 BCAERN C[C@H]1NCN(C[C@@H]2CCCS2)C1=O ZINC000129994732 357127749 /nfs/dbraw/zinc/12/77/49/357127749.db2.gz IJKHPPRCHYORFD-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN Cc1nnc(N2CCOC[C@@H]2CO)s1 ZINC000168716094 357194360 /nfs/dbraw/zinc/19/43/60/357194360.db2.gz FRJXMRBLNZQWHL-ZETCQYMHSA-N 0 0 215.278 0.044 10 0 BCAERN C[C@@H]([NH2+]CN1C(=O)c2ccccc2C1=O)C(=O)[O-] ZINC000035387584 357211490 /nfs/dbraw/zinc/21/14/90/357211490.db2.gz RONDBEDFHABXEG-SSDOTTSWSA-N 0 0 248.238 0.303 10 0 BCAERN C[C@H](O)C(=O)[C@@H]1CCO[C@]2(CCOC2)C1 ZINC000300041270 357175187 /nfs/dbraw/zinc/17/51/87/357175187.db2.gz XSQIXTLKJWVWIH-IQJOONFLSA-N 0 0 214.261 0.522 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+]C[C@H]1C(=O)[O-] ZINC000259276732 538810130 /nfs/dbraw/zinc/81/01/30/538810130.db2.gz MDPOFMUBXKEMFT-HTQZYQBOSA-N 0 0 244.291 0.574 10 0 BCAERN C[N@@H+]1CC[C@H](c2nc(C(=O)[O-])cc(=O)[nH]2)C1 ZINC000259455023 538818324 /nfs/dbraw/zinc/81/83/24/538818324.db2.gz WKDJXPRXBHRDPF-LURJTMIESA-N 0 0 223.232 0.300 10 0 BCAERN NC(=O)c1cc(OC2CC2)cc(C=O)n1 ZINC000095741365 181291206 /nfs/dbraw/zinc/29/12/06/181291206.db2.gz KHYJFQZJALBMDG-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN C[C@H](CC(F)(F)F)NC(=O)[C@@H]1CNC(=O)C1 ZINC000231753210 357625073 /nfs/dbraw/zinc/62/50/73/357625073.db2.gz ZTNFZDWMNWZGQI-RITPCOANSA-N 0 0 238.209 0.580 10 0 BCAERN Cc1cnc(C(=O)N2CCCNC(=O)[C@@H]2C)cn1 ZINC000188895292 357595404 /nfs/dbraw/zinc/59/54/04/357595404.db2.gz RCGBBJURBGXCRJ-VIFPVBQESA-N 0 0 248.286 0.136 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CC[NH+]1CCCCC1 ZINC000189319015 357631462 /nfs/dbraw/zinc/63/14/62/357631462.db2.gz FVWRHYOZBOEBTR-GFCCVEGCSA-N 0 0 239.363 0.683 10 0 BCAERN COC[C@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188935027 357604678 /nfs/dbraw/zinc/60/46/78/357604678.db2.gz JXHGCECMBKUOGH-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN O=Cc1cc(N2CCNC(=O)CC2)cs1 ZINC000160554575 538885065 /nfs/dbraw/zinc/88/50/65/538885065.db2.gz ZIIIRISRMBBPRR-UHFFFAOYSA-N 0 0 224.285 0.887 10 0 BCAERN COCC(=O)NCC[C@H]1CCCC[C@@H]1O ZINC000685946776 538886450 /nfs/dbraw/zinc/88/64/50/538886450.db2.gz FIVDRGKQLFTQCL-ZJUUUORDSA-N 0 0 215.293 0.690 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CCOC1 ZINC000189714914 357654914 /nfs/dbraw/zinc/65/49/14/357654914.db2.gz MXBYDLBFTWYKAU-AEJSXWLSSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H]1CNCC[N@@H+]1CCC1(C(=O)[O-])CCC1 ZINC000685947675 538889806 /nfs/dbraw/zinc/88/98/06/538889806.db2.gz NPROCFUDNDKKPU-JTQLQIEISA-N 0 0 226.320 0.925 10 0 BCAERN CCO[C@@H]1CCCC[C@@H]1S(N)(=O)=O ZINC000685948383 538891270 /nfs/dbraw/zinc/89/12/70/538891270.db2.gz LJBGASSHGHHHCS-SFYZADRCSA-N 0 0 207.295 0.623 10 0 BCAERN COCC(=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1 ZINC000685948836 538891800 /nfs/dbraw/zinc/89/18/00/538891800.db2.gz GUMPMZJJDDKGCE-OPRDCNLKSA-N 0 0 229.276 0.086 10 0 BCAERN COCC(=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1 ZINC000685948837 538891951 /nfs/dbraw/zinc/89/19/51/538891951.db2.gz GUMPMZJJDDKGCE-UTLUCORTSA-N 0 0 229.276 0.086 10 0 BCAERN CNC(=O)C12CCC(OC)(CC1)CC2=O ZINC000685949716 538892902 /nfs/dbraw/zinc/89/29/02/538892902.db2.gz BALREKARMUBGMD-UHFFFAOYSA-N 0 0 211.261 0.651 10 0 BCAERN CCn1nc(C2CC2)cc1S(=O)(=O)NC ZINC000685949771 538893112 /nfs/dbraw/zinc/89/31/12/538893112.db2.gz XIOJCHTVRGMJAR-UHFFFAOYSA-N 0 0 229.305 0.689 10 0 BCAERN COC(=O)NCCCc1cnn(CCO)c1 ZINC000685949998 538893343 /nfs/dbraw/zinc/89/33/43/538893343.db2.gz YGIQOHNULGEZSU-UHFFFAOYSA-N 0 0 227.264 0.164 10 0 BCAERN COC(=O)CN1C(=S)N=NC1C(C)(C)OC ZINC000685949996 538893432 /nfs/dbraw/zinc/89/34/32/538893432.db2.gz LNJXORIEHHUIBZ-UHFFFAOYSA-N 0 0 245.304 0.621 10 0 BCAERN CC(C)N1CC[NH+](C[C@H]2C[C@H]2C(=O)[O-])CC1 ZINC000685950809 538894495 /nfs/dbraw/zinc/89/44/95/538894495.db2.gz ZLVKDEYHCCJQQP-GHMZBOCLSA-N 0 0 226.320 0.733 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NC(C)(C)CC(N)=O ZINC000190227655 357695853 /nfs/dbraw/zinc/69/58/53/357695853.db2.gz GKYPPJBFGIJOMK-BDAKNGLRSA-N 0 0 242.319 0.572 10 0 BCAERN CCC(=O)CC[N@@H+]1CC[C@@H](N2CCOCC2)C1 ZINC000190252444 357697879 /nfs/dbraw/zinc/69/78/79/357697879.db2.gz CVNAAESVFBUMED-GFCCVEGCSA-N 0 0 240.347 0.762 10 0 BCAERN CC[C@@](C)(O)CN[C@@H](C(=O)OC)C1CC1 ZINC000233980716 357764135 /nfs/dbraw/zinc/76/41/35/357764135.db2.gz QYTGJIVUTPYSBE-MWLCHTKSSA-N 0 0 215.293 0.689 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C(C)(C)O)C1 ZINC000234535837 357812190 /nfs/dbraw/zinc/81/21/90/357812190.db2.gz BDDAZJJLAVVXSC-MRVPVSSYSA-N 0 0 229.276 0.169 10 0 BCAERN NC(=O)c1ccc(Br)c(=O)[nH]1 ZINC000098179774 181293261 /nfs/dbraw/zinc/29/32/61/181293261.db2.gz OIUOAASCZXPURD-UHFFFAOYSA-N 0 0 217.022 0.649 10 0 BCAERN CC(C)CNC(=O)CNc1ncnc2nc[nH]c21 ZINC000064538764 357849630 /nfs/dbraw/zinc/84/96/30/357849630.db2.gz CHDBCILOCBNYJR-UHFFFAOYSA-N 0 0 248.290 0.537 10 0 BCAERN CCNC(=O)[C@H](Cc1ccccc1)n1cnnn1 ZINC000050825351 357921207 /nfs/dbraw/zinc/92/12/07/357921207.db2.gz ZASBTIDOCQTJSN-NSHDSACASA-N 0 0 245.286 0.593 10 0 BCAERN Cc1noc(CN2CC[C@@H](O)C[C@H]2C)n1 ZINC000639938967 357945557 /nfs/dbraw/zinc/94/55/57/357945557.db2.gz SRFUNHRPGPPCND-VXNVDRBHSA-N 0 0 211.265 0.723 10 0 BCAERN CCc1nnc(CN2CC[C@@H](O)C[C@H]2C)n1C ZINC000639941229 357952676 /nfs/dbraw/zinc/95/26/76/357952676.db2.gz KWXNFRPDLWCJML-NXEZZACHSA-N 0 0 238.335 0.723 10 0 BCAERN C[C@H](O)c1noc([C@@H]2COCCO2)n1 ZINC000168882130 357969416 /nfs/dbraw/zinc/96/94/16/357969416.db2.gz MCQGFBGPUBDMMW-WDSKDSINSA-N 0 0 200.194 0.211 10 0 BCAERN C[C@@H](O)c1noc([C@@H]2COCCO2)n1 ZINC000168882209 357969587 /nfs/dbraw/zinc/96/95/87/357969587.db2.gz MCQGFBGPUBDMMW-RITPCOANSA-N 0 0 200.194 0.211 10 0 BCAERN CC(C)C1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000163700397 535378288 /nfs/dbraw/zinc/37/82/88/535378288.db2.gz MIXFFZMJCCACPJ-SNVBAGLBSA-N 0 0 241.335 0.084 10 0 BCAERN Nc1nsc(NCC2(CO)CC2)n1 ZINC000169014401 358006364 /nfs/dbraw/zinc/00/63/64/358006364.db2.gz UVJKFNZVLDAZMB-UHFFFAOYSA-N 0 0 200.267 0.305 10 0 BCAERN COC(=O)[C@@H]1C(=O)CC(C)(C)N(O)C1(C)C ZINC000035645002 358016633 /nfs/dbraw/zinc/01/66/33/358016633.db2.gz UAYSUDOSGQPQSI-QMMMGPOBSA-N 0 0 229.276 0.997 10 0 in-vitro BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@@H]1C1CCC1 ZINC000170853028 134254078 /nfs/dbraw/zinc/25/40/78/134254078.db2.gz FAYAHUOWYUQYRK-PSASIEDQSA-N 0 0 239.319 0.834 10 0 BCAERN COC(=O)Cc1cc(-n2cnnn2)ccc1F ZINC000584606838 358105435 /nfs/dbraw/zinc/10/54/35/358105435.db2.gz BHSZOKYPAQTPRU-UHFFFAOYSA-N 0 0 236.206 0.517 10 0 BCAERN COC(=O)CCc1nc(OC)cc(OC)n1 ZINC000001742166 358178570 /nfs/dbraw/zinc/17/85/70/358178570.db2.gz LMSUTSWNZSNJOQ-UHFFFAOYSA-N 0 0 226.232 0.599 10 0 BCAERN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCO ZINC000039253915 358224616 /nfs/dbraw/zinc/22/46/16/358224616.db2.gz WAXPZJXJQDBHIW-IUCAKERBSA-N 0 0 209.245 0.320 10 0 BCAERN COc1ccc(Cn2ncc(C(N)=O)c2N)cc1 ZINC000225106987 358246823 /nfs/dbraw/zinc/24/68/23/358246823.db2.gz SNEIQNSBTZTRAQ-UHFFFAOYSA-N 0 0 246.270 0.621 10 0 BCAERN COc1ccc2c(c1N)C(=O)N[C@@H](C)C2 ZINC000584613071 358276971 /nfs/dbraw/zinc/27/69/71/358276971.db2.gz WHQFYHLLUKQRQZ-LURJTMIESA-N 0 0 206.245 0.952 10 0 BCAERN CC1(C)OCC(N)(c2nnc(C3CC3)o2)CO1 ZINC000584614810 358279282 /nfs/dbraw/zinc/27/92/82/358279282.db2.gz JXXRCLULJXKMJE-UHFFFAOYSA-N 0 0 239.275 0.884 10 0 BCAERN Cn1ccc(C2(N)COC(C)(C)OC2)n1 ZINC000584614866 358279538 /nfs/dbraw/zinc/27/95/38/358279538.db2.gz MPQRQYXABNVBHL-UHFFFAOYSA-N 0 0 211.265 0.357 10 0 BCAERN Cn1cnc(-c2ccc(O)c(C(N)=O)c2)c1 ZINC000584592471 358250421 /nfs/dbraw/zinc/25/04/21/358250421.db2.gz MSRCYCODDUKVDM-UHFFFAOYSA-N 0 0 217.228 0.892 10 0 BCAERN NS(=O)(=O)c1c(Cl)cccc1CO ZINC000584596579 358253885 /nfs/dbraw/zinc/25/38/85/358253885.db2.gz KZSHRQKQAAZKME-UHFFFAOYSA-N 0 0 221.665 0.480 10 0 BCAERN CCOC(=O)[C@@]1(O)C(=O)Oc2ccccc21 ZINC000584604493 358263007 /nfs/dbraw/zinc/26/30/07/358263007.db2.gz IHKAFHXHVCIHFB-LLVKDONJSA-N 0 0 222.196 0.356 10 0 BCAERN CCOC(=O)c1nnc(-c2ccccn2)nc1N ZINC000584604466 358263210 /nfs/dbraw/zinc/26/32/10/358263210.db2.gz HTUWASOJKRTVAK-UHFFFAOYSA-N 0 0 245.242 0.693 10 0 BCAERN COC(=O)/C=C/OC(C)(C)C(=O)OC ZINC000584606912 358266500 /nfs/dbraw/zinc/26/65/00/358266500.db2.gz ROPHJJKJUAFWDK-AATRIKPKSA-N 0 0 202.206 0.641 10 0 BCAERN C[C@H](O)[C@@H](O)/C=C/C(=O)OC(C)(C)C ZINC000584609181 358270025 /nfs/dbraw/zinc/27/00/25/358270025.db2.gz JXPKSDKKUSPCRM-JBGJSGBSSA-N 0 0 202.250 0.626 10 0 BCAERN CN1NC(c2nc3ccccc3[nH]2)NN(C)C1=O ZINC000584623127 358291161 /nfs/dbraw/zinc/29/11/61/358291161.db2.gz KYWIPEMFPFPNEL-UHFFFAOYSA-N 0 0 246.274 0.568 10 0 BCAERN C[C@H](O)Cc1cnc(N)c(Br)n1 ZINC000584628821 358298058 /nfs/dbraw/zinc/29/80/58/358298058.db2.gz WWHBSQWKDFKXSB-BYPYZUCNSA-N 0 0 232.081 0.745 10 0 BCAERN O=Cc1ccc(C2N=NC(=O)O2)cc1CO ZINC000584652273 358307755 /nfs/dbraw/zinc/30/77/55/358307755.db2.gz LTJCLUDVTXFJIP-IUNAMMOKSA-N 0 0 220.184 0.034 10 0 BCAERN COC(=O)[C@@H]1C(=O)CC(=O)CC12CCOCC2 ZINC000584631880 358314200 /nfs/dbraw/zinc/31/42/00/358314200.db2.gz ZGGDCJHFHVCZDF-JTQLQIEISA-N 0 0 240.255 0.504 10 0 BCAERN COC(=O)[C@H]([C@@H](C)O)[C@@H](O)c1ccccc1 ZINC000584657580 358309380 /nfs/dbraw/zinc/30/93/80/358309380.db2.gz JIIGTRBYXHJALA-IEBDPFPHSA-N 0 0 224.256 0.890 10 0 BCAERN Cn1c(=O)n2n(c1=O)C1(C3CC3)CCC2CC1 ZINC000584658615 358310517 /nfs/dbraw/zinc/31/05/17/358310517.db2.gz BNXBMVBRGLVWKN-UHFFFAOYSA-N 0 0 235.287 0.583 10 0 BCAERN COC(=O)C(C)(C)[C@H]1C=CCN(C(C)=O)C1=O ZINC000584658983 358310708 /nfs/dbraw/zinc/31/07/08/358310708.db2.gz ULNNMLRBDHIYKR-VIFPVBQESA-N 0 0 239.271 0.747 10 0 BCAERN Cc1ccc(Cn2nnc3c[nH]nc3c2=O)cc1 ZINC000584660613 358311913 /nfs/dbraw/zinc/31/19/13/358311913.db2.gz XBDGWGQKMWTWEE-UHFFFAOYSA-N 0 0 241.254 0.871 10 0 BCAERN O=C1O[C@@H]1[C@@H]1O[C@@H](c2ccccc2)O[C@@H]1CO ZINC000584660817 358311936 /nfs/dbraw/zinc/31/19/36/358311936.db2.gz DXJUROMHHCMLTB-BFLSOPEQSA-N 0 0 236.223 0.387 10 0 BCAERN COC(=O)[C@H]1C(=O)CC2(CCCCC2)NC1=O ZINC000584616586 358281471 /nfs/dbraw/zinc/28/14/71/358281471.db2.gz GZWYLGCVCKFSEC-VIFPVBQESA-N 0 0 239.271 0.568 10 0 BCAERN CCc1cc(C(=O)NCCO)c(=O)[nH]c1CC ZINC000584632809 358316315 /nfs/dbraw/zinc/31/63/15/358316315.db2.gz KJHAVLIPHSSJEL-UHFFFAOYSA-N 0 0 238.287 0.634 10 0 BCAERN O=C(CC[C@H](O)CO)Nc1ccccc1 ZINC000584634519 358318145 /nfs/dbraw/zinc/31/81/45/358318145.db2.gz IPBMGGILSVCQFL-JTQLQIEISA-N 0 0 209.245 0.759 10 0 BCAERN CC(C)C[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O ZINC000584636146 358320350 /nfs/dbraw/zinc/32/03/50/358320350.db2.gz DEBKWLNFVVGCIL-AFTWZWCASA-N 0 0 248.319 0.265 10 0 BCAERN CCCCc1cn(C(=O)N2CCOCC2)nn1 ZINC000584636012 358320421 /nfs/dbraw/zinc/32/04/21/358320421.db2.gz OMZMPZJLWQUABW-UHFFFAOYSA-N 0 0 238.291 0.921 10 0 BCAERN CCCCCSC[C@H]1OC(=O)[C@H](O)[C@@H]1O ZINC000584639307 358324708 /nfs/dbraw/zinc/32/47/08/358324708.db2.gz MXVGUFPXVJUKPD-IWSPIJDZSA-N 0 0 234.317 0.557 10 0 BCAERN NC(=O)c1ccc(N(CCO)C2CC2)c(N)c1 ZINC000044414746 181297579 /nfs/dbraw/zinc/29/75/79/181297579.db2.gz ZTFXFVHWMVWSKY-UHFFFAOYSA-N 0 0 235.287 0.329 10 0 BCAERN NC(=O)c1ccc(Cn2cc(N)cn2)o1 ZINC000040538992 181297581 /nfs/dbraw/zinc/29/75/81/181297581.db2.gz YVMNYNMIAYOHJK-UHFFFAOYSA-N 0 0 206.205 0.206 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2COCCN2)C[C@H](C)S1 ZINC000227786243 358363789 /nfs/dbraw/zinc/36/37/89/358363789.db2.gz JNLSZNVVLFZFEN-KXUCPTDWSA-N 0 0 244.360 0.327 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)c1cnn(C)c1N ZINC000230698842 491130604 /nfs/dbraw/zinc/13/06/04/491130604.db2.gz YDNJWSOVWKBKJW-IONNQARKSA-N 0 0 222.292 0.921 10 0 BCAERN CCCCOC[C@@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000227902963 358365908 /nfs/dbraw/zinc/36/59/08/358365908.db2.gz YYVTYFVRSBPZOL-WDEREUQCSA-N 0 0 245.319 0.713 10 0 BCAERN C[C@H](C(=O)[O-])C(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000229360464 358402742 /nfs/dbraw/zinc/40/27/42/358402742.db2.gz NYKCCCOYANDKRO-GUBZILKMSA-N 0 0 240.303 0.402 10 0 BCAERN C[C@@H](c1ccco1)N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000252370670 491132853 /nfs/dbraw/zinc/13/28/53/491132853.db2.gz YPNLOZLJMFXQNM-DTWKUNHWSA-N 0 0 224.260 0.699 10 0 BCAERN NC(=O)c1ccc(N)c(N[C@H]2CCCNC2=O)c1 ZINC000103961019 181297731 /nfs/dbraw/zinc/29/77/31/181297731.db2.gz RIJIZFYPZLQUAC-VIFPVBQESA-N 0 0 248.286 0.058 10 0 BCAERN Cc1nc(CN[C@@H]2CCCC[C@H]2O)no1 ZINC000231242962 358416308 /nfs/dbraw/zinc/41/63/08/358416308.db2.gz WWCBDIUVPKRRQZ-RKDXNWHRSA-N 0 0 211.265 0.771 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@@H](O)[C@H](CCO)C1 ZINC000160754124 358431276 /nfs/dbraw/zinc/43/12/76/358431276.db2.gz FVRXDXYQJSOHPF-NXEZZACHSA-N 0 0 245.319 0.987 10 0 BCAERN NC(=O)c1ccc(N)c(OC[C@H]2CCCO2)c1 ZINC000103954663 181297827 /nfs/dbraw/zinc/29/78/27/181297827.db2.gz BAPQNNYUTIEQKC-SECBINFHSA-N 0 0 236.271 0.926 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)[C@@H]2CCCO2)C1 ZINC000135096941 325392809 /nfs/dbraw/zinc/39/28/09/325392809.db2.gz BJTHMWGPVNZWDR-UTLUCORTSA-N 0 0 213.277 0.395 10 0 BCAERN CC(C)[C@@H](NC1=N[C@@H](C)CS1)C(N)=O ZINC000231055291 358579641 /nfs/dbraw/zinc/57/96/41/358579641.db2.gz VEKZAFCJZXYXJE-NKWVEPMBSA-N 0 0 215.322 0.577 10 0 BCAERN CCOC(=O)[C@@H](N)C(=O)N[C@@H](C)C1CCCC1 ZINC000224125955 358530408 /nfs/dbraw/zinc/53/04/08/358530408.db2.gz FLIGESCFPNXCEZ-WPRPVWTQSA-N 0 0 242.319 0.572 10 0 BCAERN Cc1c(Cl)[nH]c(=O)n([C@H]2CCOC2)c1=O ZINC000160797234 358643051 /nfs/dbraw/zinc/64/30/51/358643051.db2.gz SQOSUVINGSVMMB-LURJTMIESA-N 0 0 230.651 0.460 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCC(=O)NC1)[C@H]1CCCO1 ZINC000048111164 358616822 /nfs/dbraw/zinc/61/68/22/358616822.db2.gz FBAOUEFVVKJMMG-IVZWLZJFSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H](C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000175285721 134286460 /nfs/dbraw/zinc/28/64/60/134286460.db2.gz ZQNYYIBILUBRRF-KOLCDFICSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@H](C(=O)NC[C@@H]1CN(C)CCO1)C1CC1 ZINC000175285671 134286463 /nfs/dbraw/zinc/28/64/63/134286463.db2.gz ZQNYYIBILUBRRF-GXSJLCMTSA-N 0 0 226.320 0.479 10 0 BCAERN OC[C@H]1CN(Cc2nc3ccccc3[nH]2)CCO1 ZINC000129627181 358591614 /nfs/dbraw/zinc/59/16/14/358591614.db2.gz DQOKCVIRFJUSIZ-SNVBAGLBSA-N 0 0 247.298 0.756 10 0 BCAERN CC(C)[C@@H](Nc1nc(N)ns1)C(N)=O ZINC000231062926 358597948 /nfs/dbraw/zinc/59/79/48/358597948.db2.gz ORQIZVQFAFEENO-SCSAIBSYSA-N 0 0 215.282 0.042 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000048727662 358652217 /nfs/dbraw/zinc/65/22/17/358652217.db2.gz DOHOLVJZLXSAGG-IUCAKERBSA-N 0 0 248.348 0.517 10 0 BCAERN Cc1c(C(=O)N[C@H]2CCCC[C@H]2O)cnn1C ZINC000052001058 358771099 /nfs/dbraw/zinc/77/10/99/358771099.db2.gz FOSPCQUHCSHFNJ-WDEREUQCSA-N 0 0 237.303 0.762 10 0 BCAERN O=C([C@H]1CCCO1)N1CCC[C@H]1CCCO ZINC000052758651 358792806 /nfs/dbraw/zinc/79/28/06/358792806.db2.gz ZJQUZOKMMFFBMA-WDEREUQCSA-N 0 0 227.304 0.929 10 0 BCAERN C[C@H](CS(C)(=O)=O)C(=O)N[C@@H](C)C1CC1 ZINC000176436924 134291966 /nfs/dbraw/zinc/29/19/66/134291966.db2.gz AGCDPDPOYQQXLB-SFYZADRCSA-N 0 0 233.333 0.582 10 0 BCAERN C[C@H](NC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)N(C)C ZINC000136169831 358866096 /nfs/dbraw/zinc/86/60/96/358866096.db2.gz BZLWTRNNCAIEEN-CABZTGNLSA-N 0 0 241.335 0.112 10 0 BCAERN CCOCCOCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000056971770 358901195 /nfs/dbraw/zinc/90/11/95/358901195.db2.gz IZGDLILWBIZDOH-QWRGUYRKSA-N 0 0 245.319 0.723 10 0 BCAERN O=C(NCC(F)F)[C@H]1CSC(=O)C1 ZINC000306161465 358965911 /nfs/dbraw/zinc/96/59/11/358965911.db2.gz GCOGWYSVZRZFNE-SCSAIBSYSA-N 0 0 209.217 0.647 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1CNC(=O)C1 ZINC000306161416 358966048 /nfs/dbraw/zinc/96/60/48/358966048.db2.gz RNDITQYXAWNOJI-BYPYZUCNSA-N 0 0 245.080 0.181 10 0 BCAERN CC[C@@H]1CN(C)CCC[N@@H+]1CC(=O)[O-] ZINC000300368662 358975177 /nfs/dbraw/zinc/97/51/77/358975177.db2.gz PSHGAWNBISNVKS-SECBINFHSA-N 0 0 200.282 0.487 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CCCC12CC2)C(N)=O ZINC000627436619 358975634 /nfs/dbraw/zinc/97/56/34/358975634.db2.gz ZJRWEJGGOGDEJM-IUCAKERBSA-N 0 0 224.304 0.947 10 0 BCAERN C[C@@H](C[N@@H+]1CCCN(C)C[C@H]1C)C(=O)[O-] ZINC000300373975 358977351 /nfs/dbraw/zinc/97/73/51/358977351.db2.gz ZZAPBKLUSCYQAL-VHSXEESVSA-N 0 0 214.309 0.733 10 0 BCAERN COC[C@@H](C)n1c(=O)cc(Cl)[nH]c1=O ZINC000160824647 358952122 /nfs/dbraw/zinc/95/21/22/358952122.db2.gz BYJHEDQSZXBBLP-RXMQYKEDSA-N 0 0 218.640 0.397 10 0 BCAERN C[C@]1([C@@H]2NC(=O)NC2=O)CCCS1 ZINC000306176177 358985847 /nfs/dbraw/zinc/98/58/47/358985847.db2.gz NQFOFXFBZMWGTR-SVGQVSJJSA-N 0 0 200.263 0.480 10 0 BCAERN CC1(C)CC[C@H]1NC(=O)[C@@H]1CSCN1 ZINC000306189565 359006501 /nfs/dbraw/zinc/00/65/01/359006501.db2.gz DGIJKXMZGWXGAH-JGVFFNPUSA-N 0 0 214.334 0.954 10 0 BCAERN Nc1ccc(F)cc1[S@](=O)CCO ZINC000130292925 359014059 /nfs/dbraw/zinc/01/40/59/359014059.db2.gz QXLHQUPUGAECMT-ZDUSSCGKSA-N 0 0 203.238 0.508 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@H]2CCOC2=O)cn1 ZINC000247532895 359231874 /nfs/dbraw/zinc/23/18/74/359231874.db2.gz OJVFDJAZEDEMCJ-MNOVXSKESA-N 0 0 235.287 0.873 10 0 BCAERN CCOC(=O)CN1CCC[C@@H]1C(=O)N(C)C ZINC000247952087 359249921 /nfs/dbraw/zinc/24/99/21/359249921.db2.gz CFUFVDYXIALCKA-SECBINFHSA-N 0 0 228.292 0.102 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])COc2ccccc2C1 ZINC000306205309 359297052 /nfs/dbraw/zinc/29/70/52/359297052.db2.gz ONRHFOSQILGMHC-NSHDSACASA-N 0 0 207.229 0.664 10 0 BCAERN C[C@@H](C[NH2+]CCCN1CCOCC1)C(=O)[O-] ZINC000035758651 359312531 /nfs/dbraw/zinc/31/25/31/359312531.db2.gz XKAZAVYHDMXDPN-JTQLQIEISA-N 0 0 230.308 0.019 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](O)C[N@H+]1Cc1cccs1 ZINC000228180512 359332664 /nfs/dbraw/zinc/33/26/64/359332664.db2.gz ITUKCFHMMOHFIW-APPZFPTMSA-N 0 0 227.285 0.768 10 0 BCAERN CC[C@H](O)C(=O)N1CCCSCC1 ZINC000306221869 359343095 /nfs/dbraw/zinc/34/30/95/359343095.db2.gz JSWOTFFAAUGVRD-QMMMGPOBSA-N 0 0 203.307 0.723 10 0 BCAERN C[C@@H]([NH3+])[C@]1(CC(=O)[O-])COCC1(C)C ZINC000306221877 359343482 /nfs/dbraw/zinc/34/34/82/359343482.db2.gz JTPSFZLZYDSLIQ-XCBNKYQSSA-N 0 0 201.266 0.851 10 0 BCAERN C[C@H]1CC[C@@H]1NS(=O)(=O)c1cc[nH]n1 ZINC000306248180 359437142 /nfs/dbraw/zinc/43/71/42/359437142.db2.gz XECMRRSFEGJOJU-BQBZGAKWSA-N 0 0 215.278 0.487 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)[C@@H](COC)OC ZINC000611719878 359428748 /nfs/dbraw/zinc/42/87/48/359428748.db2.gz DFUOYCHGJWYFJU-KXUCPTDWSA-N 0 0 215.293 0.953 10 0 BCAERN CC(=O)N1CCC[C@@H](S(C)(=O)=O)C1 ZINC000306232592 359389154 /nfs/dbraw/zinc/38/91/54/359389154.db2.gz CIZLNGKZIPGBFY-MRVPVSSYSA-N 0 0 205.279 0.042 10 0 BCAERN NC(=S)N1CC(F)(F)C(F)(F)C1 ZINC000306282280 359513433 /nfs/dbraw/zinc/51/34/33/359513433.db2.gz MWEKXFAFLCEROM-UHFFFAOYSA-N 0 0 202.176 0.816 10 0 BCAERN C[C@H]1[C@@]2(CCS1(=O)=O)NCCCS2 ZINC000306266948 359489117 /nfs/dbraw/zinc/48/91/17/359489117.db2.gz HQYGGMZLLMAELH-YUMQZZPRSA-N 0 0 221.347 0.616 10 0 BCAERN NS(=O)(=O)N1C[C@H]2CCCCC[C@@H]21 ZINC000306298584 359541659 /nfs/dbraw/zinc/54/16/59/359541659.db2.gz XVHNXYSBPBUFPZ-SFYZADRCSA-N 0 0 204.295 0.454 10 0 BCAERN OCc1sc(N2CC(O)C2)nc1Cl ZINC000306312461 359592969 /nfs/dbraw/zinc/59/29/69/359592969.db2.gz NLXDJYGALLCCJJ-UHFFFAOYSA-N 0 0 220.681 0.470 10 0 BCAERN Cc1ncc(C(N)=S)c(NC2CC2)n1 ZINC000306309961 359592163 /nfs/dbraw/zinc/59/21/63/359592163.db2.gz LXHDKXJDHJXPAS-UHFFFAOYSA-N 0 0 208.290 0.994 10 0 BCAERN C[C@H]1CCNC2(COCCOC2)S1 ZINC000306317719 359596728 /nfs/dbraw/zinc/59/67/28/359596728.db2.gz GVLOXEDRUCJFKS-QMMMGPOBSA-N 0 0 203.307 0.845 10 0 BCAERN CN(C)S(=O)(=O)c1ccc(NO)nc1 ZINC000306330091 359611783 /nfs/dbraw/zinc/61/17/83/359611783.db2.gz DLUNESSKNJQFEA-UHFFFAOYSA-N 0 0 217.250 0.133 10 0 BCAERN CC[C@H](O)C(=O)N[C@@H]1CCCSC1 ZINC000306355089 359683331 /nfs/dbraw/zinc/68/33/31/359683331.db2.gz RNQNNGVSNMCRIJ-SFYZADRCSA-N 0 0 203.307 0.769 10 0 BCAERN O[C@H]1CON(c2ccc(Cl)nn2)C1 ZINC000306358344 359684303 /nfs/dbraw/zinc/68/43/03/359684303.db2.gz ZWBUACLLLQDZAA-RXMQYKEDSA-N 0 0 201.613 0.243 10 0 BCAERN CNC(=S)N1CC[S@@](=O)CC[C@@H]1C ZINC000306361615 359695620 /nfs/dbraw/zinc/69/56/20/359695620.db2.gz PUYMPULZUKBSCM-CPFSXVBKSA-N 0 0 220.363 0.334 10 0 BCAERN CC[N@@H+]1C[C@@H](C)[C@@H](NCc2csnn2)C1 ZINC000309059664 491143577 /nfs/dbraw/zinc/14/35/77/491143577.db2.gz VUIHXPGBFIRXKS-SCZZXKLOSA-N 0 0 226.349 0.968 10 0 BCAERN OC[C@@H]1C[C@H]1Nc1nnc(C(F)F)o1 ZINC000306393103 359759862 /nfs/dbraw/zinc/75/98/62/359759862.db2.gz GWHXWPCJSYMHHV-IUYQGCFVSA-N 0 0 205.164 0.800 10 0 BCAERN Cc1ccc([C@@H](N)CS(C)(=O)=O)o1 ZINC000069693765 359796672 /nfs/dbraw/zinc/79/66/72/359796672.db2.gz PHFBXJUKUWUJNF-ZETCQYMHSA-N 0 0 203.263 0.632 10 0 BCAERN NS(=O)(=O)N1CCNc2ccccc21 ZINC000306399748 359761618 /nfs/dbraw/zinc/76/16/18/359761618.db2.gz MJNYMNDIBCCUQN-UHFFFAOYSA-N 0 0 213.262 0.122 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CCCO2)CCOC1 ZINC000352230254 366552091 /nfs/dbraw/zinc/55/20/91/366552091.db2.gz XGDPNQBFPOQVLE-MWLCHTKSSA-N 0 0 229.276 0.087 10 0 BCAERN CC1(C)Oc2ccc(N)cc2-n2nnnc21 ZINC000116985459 359812774 /nfs/dbraw/zinc/81/27/74/359812774.db2.gz HPNHHXUQLHULNE-UHFFFAOYSA-N 0 0 217.232 0.872 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000612498264 359867909 /nfs/dbraw/zinc/86/79/09/359867909.db2.gz MVOOYJKOTCNMRO-MXWKQRLJSA-N 0 0 245.319 0.315 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2cccc(F)n2)C1 ZINC000040711926 359884724 /nfs/dbraw/zinc/88/47/24/359884724.db2.gz NVXOPAWHWQNEEE-SSDOTTSWSA-N 0 0 230.264 0.820 10 0 BCAERN O=C([C@@H]1CCC[C@@H]2C[C@@H]21)N1CCO[C@H](CO)C1 ZINC000612626682 359944642 /nfs/dbraw/zinc/94/46/42/359944642.db2.gz OYHHBPUNQRAVIL-KXNHARMFSA-N 0 0 239.315 0.642 10 0 BCAERN Cc1ccc(CN(C)C(=O)[C@H]2COCCN2)cc1 ZINC000088357862 359948375 /nfs/dbraw/zinc/94/83/75/359948375.db2.gz UNTJJYJVIHDOTB-CYBMUJFWSA-N 0 0 248.326 0.942 10 0 BCAERN COC(=O)[C@H](C1CC1)N1CCn2ccnc2C1 ZINC000088796503 359979408 /nfs/dbraw/zinc/97/94/08/359979408.db2.gz PUECGCAONVUKGF-NSHDSACASA-N 0 0 235.287 0.650 10 0 BCAERN O=C1NCC[C@@H]1Sc1nncs1 ZINC000306442475 360012323 /nfs/dbraw/zinc/01/23/23/360012323.db2.gz KRKJRUFERZBAEQ-BYPYZUCNSA-N 0 0 201.276 0.519 10 0 BCAERN CC1CCN([C@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000536960449 360014311 /nfs/dbraw/zinc/01/43/11/360014311.db2.gz VPAQORSUNWEZMY-WDEREUQCSA-N 0 0 226.320 0.781 10 0 BCAERN NC(=O)c1cc(N)c(Br)cc1N ZINC000306448907 360015788 /nfs/dbraw/zinc/01/57/88/360015788.db2.gz JYQRBMNFQSSQNU-UHFFFAOYSA-N 0 0 230.065 0.712 10 0 BCAERN C[C@]1(O)CCC[C@H]1[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000306449545 360017179 /nfs/dbraw/zinc/01/71/79/360017179.db2.gz APSWSGLFDWKCOH-DVVUODLYSA-N 0 0 213.277 0.602 10 0 BCAERN Cc1cnn(C)c1[C@H](O)CC1OCCO1 ZINC000306450180 360019197 /nfs/dbraw/zinc/01/91/97/360019197.db2.gz BSNBNXUDUNTHAT-MRVPVSSYSA-N 0 0 212.249 0.525 10 0 BCAERN O=C1CN[C@@H](c2ccc(Br)o2)N1 ZINC000306447457 360021261 /nfs/dbraw/zinc/02/12/61/360021261.db2.gz DZKRHHSLDDBZOT-SSDOTTSWSA-N 0 0 231.049 0.760 10 0 BCAERN CCC[C@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CCO1 ZINC000089472420 360022984 /nfs/dbraw/zinc/02/29/84/360022984.db2.gz ZRUWBXQVOAEFSR-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN Cn1cnc(Cn2ncc(Cl)c2N)c1 ZINC000306473146 360092900 /nfs/dbraw/zinc/09/29/00/360092900.db2.gz UELKPYAWOZUMSQ-UHFFFAOYSA-N 0 0 211.656 0.901 10 0 BCAERN CN1CCN(C)[C@H](C(=O)c2ccc[nH]2)C1 ZINC000306458796 360056153 /nfs/dbraw/zinc/05/61/53/360056153.db2.gz CZQJYRNDNAEQBT-JTQLQIEISA-N 0 0 207.277 0.443 10 0 BCAERN O=S1(=O)CCCN1C[C@@H](O)C1CCC1 ZINC000306459201 360057343 /nfs/dbraw/zinc/05/73/43/360057343.db2.gz DJMDSKLYVMLGLU-SECBINFHSA-N 0 0 219.306 0.183 10 0 BCAERN C[C@H]1C[C@H]1[C@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000306465553 360078413 /nfs/dbraw/zinc/07/84/13/360078413.db2.gz FERRGMVONIFGMR-JQCXWYLXSA-N 0 0 203.307 0.418 10 0 BCAERN Cn1ncnc1C(=O)[C@@]1(C)CCCCO1 ZINC000306466930 360078946 /nfs/dbraw/zinc/07/89/46/360078946.db2.gz LIRSOTQTKXPMRA-SNVBAGLBSA-N 0 0 209.249 0.957 10 0 BCAERN C1C[NH+]=C(NC2COCCOC2)SC1 ZINC000306468530 360082860 /nfs/dbraw/zinc/08/28/60/360082860.db2.gz NVJIRDJWTTWQQF-UHFFFAOYSA-N 0 0 216.306 0.484 10 0 BCAERN O=C1CCCC[C@@H]1N1CCC[S@@](=O)CC1 ZINC000306481331 360140935 /nfs/dbraw/zinc/14/09/35/360140935.db2.gz JXXGQBQKPSGEGK-ZUZCIYMTSA-N 0 0 229.345 0.953 10 0 BCAERN Cc1ncc([C@H](O)c2cn(C)nn2)s1 ZINC000306474710 360113664 /nfs/dbraw/zinc/11/36/64/360113664.db2.gz WCGFWNZNKVKLPW-MRVPVSSYSA-N 0 0 210.262 0.662 10 0 BCAERN O=C(Nn1cc(Br)cn1)C1COC1 ZINC000306479824 360119871 /nfs/dbraw/zinc/11/98/71/360119871.db2.gz BPYXYYJELXWAOG-UHFFFAOYSA-N 0 0 246.064 0.362 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[S@@](=O)CC1 ZINC000306488374 360166773 /nfs/dbraw/zinc/16/67/73/360166773.db2.gz RBLSAMGZIMJKAS-BJOHPYRUSA-N 0 0 233.333 0.550 10 0 BCAERN Cc1csc(N[C@H]2COC[C@@H]2O)n1 ZINC000306489190 360176527 /nfs/dbraw/zinc/17/65/27/360176527.db2.gz LDMNHZVGYTZOTP-BQBZGAKWSA-N 0 0 200.263 0.623 10 0 BCAERN O=C(N1CCC[S@@](=O)CC1)C(F)(F)F ZINC000306488811 360190546 /nfs/dbraw/zinc/19/05/46/360190546.db2.gz SGNWLGPDLVPOPM-CQSZACIVSA-N 0 0 229.223 0.530 10 0 BCAERN C[C@@H]1CC[C@H]([N-]C(=O)C(F)(F)F)C[NH2+]1 ZINC000306497296 360226382 /nfs/dbraw/zinc/22/63/82/360226382.db2.gz RONUOMPBHNCKOS-RITPCOANSA-N 0 0 210.199 0.805 10 0 BCAERN COC(=O)N1CC[S@@](=O)CC[C@H]1C ZINC000306498114 360233642 /nfs/dbraw/zinc/23/36/42/360233642.db2.gz SWVPIUMGTBTIRX-UHLUBPPHSA-N 0 0 205.279 0.596 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@H]1CCSC1 ZINC000231416510 360273498 /nfs/dbraw/zinc/27/34/98/360273498.db2.gz LWIBEHKDFAPRJD-BYPYZUCNSA-N 0 0 203.292 0.538 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@H]1CCCO ZINC000613034248 360284402 /nfs/dbraw/zinc/28/44/02/360284402.db2.gz QMUZIVHGVDFJNL-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN O=C1N[C@@H](c2ccccc2F)N2CCOC[C@@H]12 ZINC000093883308 360286268 /nfs/dbraw/zinc/28/62/68/360286268.db2.gz KJCBWGFYKWOYCN-WDEREUQCSA-N 0 0 236.246 0.655 10 0 BCAERN C[C@H]1CCCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000096578366 360349915 /nfs/dbraw/zinc/34/99/15/360349915.db2.gz FYQSSLXLSCPITM-UWVGGRQHSA-N 0 0 224.304 0.914 10 0 BCAERN O=C(Nc1nc[nH]n1)[C@@H]1CC1(Cl)Cl ZINC000306507932 360310213 /nfs/dbraw/zinc/31/02/13/360310213.db2.gz ZSBIGNYMKBGNAF-VKHMYHEASA-N 0 0 221.047 0.937 10 0 BCAERN NC1(c2nccs2)COCCOC1 ZINC000306532356 360391476 /nfs/dbraw/zinc/39/14/76/360391476.db2.gz LRWRTAWYEJYCED-UHFFFAOYSA-N 0 0 200.263 0.344 10 0 BCAERN C[C@H](O)Cn1c(Br)cccc1=O ZINC000306533195 360394415 /nfs/dbraw/zinc/39/44/15/360394415.db2.gz NAIBGBRUUMGMJB-LURJTMIESA-N 0 0 232.077 0.992 10 0 BCAERN Cn1[nH]c(=O)nc1S[C@H]1CCCO1 ZINC000306533551 360394421 /nfs/dbraw/zinc/39/44/21/360394421.db2.gz KGSSJCIIGDHYNV-YFKPBYRVSA-N 0 0 201.251 0.337 10 0 BCAERN C[C@H](NN)c1ncncc1Br ZINC000306533017 360394434 /nfs/dbraw/zinc/39/44/34/360394434.db2.gz JWKCXMCAYXGZMO-BYPYZUCNSA-N 0 0 217.070 0.763 10 0 BCAERN C[C@@H](O)Cn1c(Br)cccc1=O ZINC000306533196 360394818 /nfs/dbraw/zinc/39/48/18/360394818.db2.gz NAIBGBRUUMGMJB-ZCFIWIBFSA-N 0 0 232.077 0.992 10 0 BCAERN Cc1cc([C@@H](O)c2cnn(C)n2)sn1 ZINC000306536660 360396128 /nfs/dbraw/zinc/39/61/28/360396128.db2.gz HJJJQJGWEXTHFO-QMMMGPOBSA-N 0 0 210.262 0.662 10 0 BCAERN NC(=O)c1ccc(OCC(N)=S)cc1 ZINC000020297013 181301200 /nfs/dbraw/zinc/30/12/00/181301200.db2.gz KUKMTEWWDUOVAH-UHFFFAOYSA-N 0 0 210.258 0.450 10 0 BCAERN NC(=O)CSc1nsnc1Cl ZINC000300741442 360436672 /nfs/dbraw/zinc/43/66/72/360436672.db2.gz AVAZPPKQSCPHSF-UHFFFAOYSA-N 0 0 209.683 0.769 10 0 BCAERN O=C(CN1CCCC1=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000614139954 363731576 /nfs/dbraw/zinc/73/15/76/363731576.db2.gz CSAIPSNXWQJQEU-NXEZZACHSA-N 0 0 240.303 0.029 10 0 BCAERN NC(=S)c1cnn([C@@H]2CCCOC2)c1 ZINC000306564313 360442883 /nfs/dbraw/zinc/44/28/83/360442883.db2.gz QGAUXGJOCGTHAG-MRVPVSSYSA-N 0 0 211.290 0.869 10 0 BCAERN CC(C)[C@@](C)(O)CN1CCCNC1=O ZINC000306564974 360443627 /nfs/dbraw/zinc/44/36/27/360443627.db2.gz QXONTWHYSGIMLH-JTQLQIEISA-N 0 0 200.282 0.809 10 0 BCAERN Cc1cn(Cc2cnnn2C)c(=S)[nH]1 ZINC000306564980 360443819 /nfs/dbraw/zinc/44/38/19/360443819.db2.gz QYHHALYAEVINNJ-UHFFFAOYSA-N 0 0 209.278 0.657 10 0 BCAERN Cc1ncc([C@@H]2C(N)=NC(=O)N2C)s1 ZINC000306566286 360444717 /nfs/dbraw/zinc/44/47/17/360444717.db2.gz SEBFNEIXWIJSOG-ZCFIWIBFSA-N 0 0 210.262 0.915 10 0 BCAERN Cc1csc(Cn2nc(N)sc2=O)n1 ZINC000306566282 360445245 /nfs/dbraw/zinc/44/52/45/360445245.db2.gz SDBWXDQXAVMLCL-UHFFFAOYSA-N 0 0 228.302 0.700 10 0 BCAERN Cc1cc(C)c(S(N)(=O)=O)c(C=O)c1 ZINC000306539642 360405513 /nfs/dbraw/zinc/40/55/13/360405513.db2.gz NOBZWIVYHVDTMO-UHFFFAOYSA-N 0 0 213.258 0.763 10 0 BCAERN O=C(Cn1cccn1)N[C@@H]1CCC[C@H](O)C1 ZINC000614142778 363733886 /nfs/dbraw/zinc/73/38/86/363733886.db2.gz FUPFNHVHEBOARE-ZJUUUORDSA-N 0 0 223.276 0.303 10 0 BCAERN Cn1cnc([C@@H](NN)c2cncs2)c1 ZINC000306541102 360410052 /nfs/dbraw/zinc/41/00/52/360410052.db2.gz PKWKCSITOBBWPH-MRVPVSSYSA-N 0 0 209.278 0.429 10 0 BCAERN COC(=O)C(=O)N[C@H]1CC2CCC1CC2 ZINC000306542763 360411584 /nfs/dbraw/zinc/41/15/84/360411584.db2.gz RGNNOMLCGPAPEE-HACHORDNSA-N 0 0 211.261 0.854 10 0 BCAERN C[C@](O)(Cc1csnn1)[C@@H]1CCOC1 ZINC000306545046 360413325 /nfs/dbraw/zinc/41/33/25/360413325.db2.gz AMLLZGBRGNPVBN-APPZFPTMSA-N 0 0 214.290 0.868 10 0 BCAERN C[C@H]1SCC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000306545548 360414352 /nfs/dbraw/zinc/41/43/52/360414352.db2.gz CNQGMLZRQBHTAX-RFZPGFLSSA-N 0 0 217.319 0.927 10 0 BCAERN Cc1nnc([C@H](O)c2csnn2)n1C ZINC000306546822 360417542 /nfs/dbraw/zinc/41/75/42/360417542.db2.gz ANRMNEQGXNTMLD-ZCFIWIBFSA-N 0 0 211.250 0.057 10 0 BCAERN COc1nc([C@@H](N)c2cn[nH]c2)cs1 ZINC000306553778 360426765 /nfs/dbraw/zinc/42/67/65/360426765.db2.gz HAKUSGQTUCMJOZ-ZETCQYMHSA-N 0 0 210.262 0.923 10 0 BCAERN CNC(=O)C1CN(c2nsnc2Cl)C1 ZINC000306554005 360426891 /nfs/dbraw/zinc/42/68/91/360426891.db2.gz LGMOZQUTRQEORF-UHFFFAOYSA-N 0 0 232.696 0.374 10 0 BCAERN Cc1ccc(CN2CC(=O)CC2=O)nc1 ZINC000306581491 360478628 /nfs/dbraw/zinc/47/86/28/360478628.db2.gz ORVQUFDWUHZQNK-UHFFFAOYSA-N 0 0 204.229 0.691 10 0 BCAERN C=C(Cl)C(=O)Nc1nc(OC)n[nH]1 ZINC000306572611 360461300 /nfs/dbraw/zinc/46/13/00/360461300.db2.gz AWOVPWCNYZVWHZ-UHFFFAOYSA-N 0 0 202.601 0.504 10 0 BCAERN CNC(=O)N1CCC(CC(N)=S)CC1 ZINC000306573720 360464045 /nfs/dbraw/zinc/46/40/45/360464045.db2.gz HPRHCONPLTVDFS-UHFFFAOYSA-N 0 0 215.322 0.714 10 0 BCAERN OC[C@]1(Cc2csnn2)CCOC1 ZINC000306601690 360526215 /nfs/dbraw/zinc/52/62/15/360526215.db2.gz KEZVNBDEYVPQBL-MRVPVSSYSA-N 0 0 200.263 0.480 10 0 BCAERN NC(=S)NN[S@@](=O)C1CCCCC1 ZINC000306591653 360507666 /nfs/dbraw/zinc/50/76/66/360507666.db2.gz YRRJIGMYTKVICF-ZDUSSCGKSA-N 0 0 221.351 0.321 10 0 BCAERN C[S@](=O)CCn1cc(Cl)c(N)n1 ZINC000306590891 360509833 /nfs/dbraw/zinc/50/98/33/360509833.db2.gz YHVRECOXEXFMFI-LBPRGKRZSA-N 0 0 207.686 0.497 10 0 BCAERN O=c1[nH]ncn1-c1cncc(Br)c1 ZINC000300808917 360513792 /nfs/dbraw/zinc/51/37/92/360513792.db2.gz DWENWPFNRBFKSG-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN Cc1nc(Cl)cc(=O)n1CC[S@](C)=O ZINC000306595754 360517142 /nfs/dbraw/zinc/51/71/42/360517142.db2.gz YDIKSTMAFRKLPY-AWEZNQCLSA-N 0 0 234.708 0.584 10 0 BCAERN Cc1nc(Cl)cc(=O)n1CC[S@@](C)=O ZINC000306595755 360517360 /nfs/dbraw/zinc/51/73/60/360517360.db2.gz YDIKSTMAFRKLPY-CQSZACIVSA-N 0 0 234.708 0.584 10 0 BCAERN NC(=O)c1cc(N)ncc1N1CCCC1 ZINC000300818913 360517562 /nfs/dbraw/zinc/51/75/62/360517562.db2.gz ZVOUXOCXSTXYAG-UHFFFAOYSA-N 0 0 206.249 0.363 10 0 BCAERN O=C(N1CCSC1)[C@]1(O)CCSC1 ZINC000306598850 360519333 /nfs/dbraw/zinc/51/93/33/360519333.db2.gz GNVJRMPVEKXLNB-QMMMGPOBSA-N 0 0 219.331 0.387 10 0 BCAERN CC[C@H](NC(=O)C1(C)CCCC1)C(N)=O ZINC000379211197 360545413 /nfs/dbraw/zinc/54/54/13/360545413.db2.gz DXWGJMLWDMGJAZ-QMMMGPOBSA-N 0 0 212.293 0.947 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1COCCC1=O ZINC000628886914 360727066 /nfs/dbraw/zinc/72/70/66/360727066.db2.gz NAOCCTFSOVMMTQ-KXUCPTDWSA-N 0 0 225.288 0.897 10 0 BCAERN COC(=O)c1ncn(CC(C)=O)c1C(=O)OC ZINC000006751001 360729801 /nfs/dbraw/zinc/72/98/01/360729801.db2.gz FHPCLSCQMCNRCH-UHFFFAOYSA-N 0 0 240.215 0.045 10 0 BCAERN NC(=O)c1cccnc1N[C@H]1CCCC[C@@H]1O ZINC000052007194 181307534 /nfs/dbraw/zinc/30/75/34/181307534.db2.gz UCWNGYZZPFRNSZ-UWVGGRQHSA-N 0 0 235.287 0.896 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)C1CSC1 ZINC000631540036 360710188 /nfs/dbraw/zinc/71/01/88/360710188.db2.gz LBJRYFAUJUNLDP-VXNVDRBHSA-N 0 0 215.318 0.627 10 0 BCAERN NC(=O)c1cccnc1NC[C@H]1CCOC1 ZINC000037988191 181307875 /nfs/dbraw/zinc/30/78/75/181307875.db2.gz ULVOADMCYPWNRY-MRVPVSSYSA-N 0 0 221.260 0.629 10 0 BCAERN NC(=O)c1cn2c(cncc2Br)n1 ZINC000026185933 181308178 /nfs/dbraw/zinc/30/81/78/181308178.db2.gz SSWXOKCIIPJWMF-UHFFFAOYSA-N 0 0 241.048 0.591 10 0 BCAERN NC(=O)c1cncc(-c2cccnn2)c1 ZINC000091366305 181308219 /nfs/dbraw/zinc/30/82/19/181308219.db2.gz TZLYPVZQNRLGCC-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN NC(=O)c1cnccc1Br ZINC000001606797 181310159 /nfs/dbraw/zinc/31/01/59/181310159.db2.gz QIGQCXFDOXURPZ-UHFFFAOYSA-N 0 0 201.023 0.943 10 0 BCAERN Cc1nccc(N2CC[C@@H](CCO)C2)n1 ZINC000161928264 360779596 /nfs/dbraw/zinc/77/95/96/360779596.db2.gz XETZYKMSQAMGQI-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN NC(=O)c1nc(C(F)(F)F)n2c1CNCC2 ZINC000089195519 181312700 /nfs/dbraw/zinc/31/27/00/181312700.db2.gz IYQUOZXROLJXSS-UHFFFAOYSA-N 0 0 234.181 0.104 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1sccc1Cl ZINC000306611702 360852498 /nfs/dbraw/zinc/85/24/98/360852498.db2.gz HAOHUFJFWZQWKK-RFZPGFLSSA-N 0 0 221.665 0.847 10 0 BCAERN NC(=S)CC(=O)NCCOC1CCCC1 ZINC000082627905 181314946 /nfs/dbraw/zinc/31/49/46/181314946.db2.gz SVBFWGQMNYLXMG-UHFFFAOYSA-N 0 0 230.333 0.738 10 0 BCAERN NC(=S)CCn1cnc2c1ncnc2N ZINC000043461217 181316781 /nfs/dbraw/zinc/31/67/81/181316781.db2.gz CUSVDHUGQXDEGM-UHFFFAOYSA-N 0 0 222.277 0.085 10 0 BCAERN NC(=S)CNC(=O)c1cccs1 ZINC000040349388 181316804 /nfs/dbraw/zinc/31/68/04/181316804.db2.gz ULICREJEQNAYBN-UHFFFAOYSA-N 0 0 200.288 0.764 10 0 BCAERN NC(=S)CNC(=O)CCOc1ccccc1 ZINC000040349348 181316310 /nfs/dbraw/zinc/31/63/10/181316310.db2.gz LWLMZENKEYAUTC-UHFFFAOYSA-N 0 0 238.312 0.858 10 0 BCAERN NC(=S)CNC(=O)c1ccc(F)cc1 ZINC000040349471 181316358 /nfs/dbraw/zinc/31/63/58/181316358.db2.gz QGHDVEWRCBRIOU-UHFFFAOYSA-N 0 0 212.249 0.842 10 0 BCAERN NC(=S)CNS(=O)(=O)c1ccccc1 ZINC000040349569 181316642 /nfs/dbraw/zinc/31/66/42/181316642.db2.gz VZIGPJUVNBTKJT-UHFFFAOYSA-N 0 0 230.314 0.251 10 0 BCAERN NC(=S)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000031945345 181316669 /nfs/dbraw/zinc/31/66/69/181316669.db2.gz SZPWTAQQZZBAPC-LURJTMIESA-N 0 0 202.279 0.069 10 0 BCAERN Cc1[nH]ccc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629236310 360963766 /nfs/dbraw/zinc/96/37/66/360963766.db2.gz SCEHIZUJXYHYGK-UWVGGRQHSA-N 0 0 224.260 0.203 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000629235958 360963811 /nfs/dbraw/zinc/96/38/11/360963811.db2.gz KVJPUMVONKNBGH-LVEVGFFFSA-N 0 0 239.315 0.689 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CCSC1 ZINC000629234265 360964426 /nfs/dbraw/zinc/96/44/26/360964426.db2.gz KGZNTBJSVYFSMP-YIZRAAEISA-N 0 0 231.317 0.006 10 0 BCAERN CC1(CC(=O)N[C@H]2CCOC[C@@H]2O)CC1 ZINC000629238643 360966311 /nfs/dbraw/zinc/96/63/11/360966311.db2.gz RXHWSSUGLFUGIV-IUCAKERBSA-N 0 0 213.277 0.443 10 0 BCAERN CC1(CC(=O)N[C@@H]2CCOC[C@@H]2O)CC1 ZINC000629238641 360966344 /nfs/dbraw/zinc/96/63/44/360966344.db2.gz RXHWSSUGLFUGIV-BDAKNGLRSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)C1CC=CC1 ZINC000629239483 360967254 /nfs/dbraw/zinc/96/72/54/360967254.db2.gz XNZGRDKFVKFIHG-VHSXEESVSA-N 0 0 211.261 0.219 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C1CC=CC1 ZINC000629239484 360967366 /nfs/dbraw/zinc/96/73/66/360967366.db2.gz XNZGRDKFVKFIHG-ZJUUUORDSA-N 0 0 211.261 0.219 10 0 BCAERN CC(C)(C(=O)N[C@H]1CCOC[C@@H]1O)C(F)F ZINC000629241466 360968111 /nfs/dbraw/zinc/96/81/11/360968111.db2.gz LUYYOOIYAIUZCR-BQBZGAKWSA-N 0 0 237.246 0.544 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(C)C[C@H]1C[C@@H](O)C1 ZINC000629256845 360977831 /nfs/dbraw/zinc/97/78/31/360977831.db2.gz YVDYOHWSRCLEIS-ZNSHCXBVSA-N 0 0 227.304 0.641 10 0 BCAERN O=C(Cc1cccs1)N[C@H]1CCOC[C@H]1O ZINC000629217003 360953613 /nfs/dbraw/zinc/95/36/13/360953613.db2.gz RYIDIUBKHAVEGT-VHSXEESVSA-N 0 0 241.312 0.557 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccc(F)cc1 ZINC000629216972 360954079 /nfs/dbraw/zinc/95/40/79/360954079.db2.gz RAXWDMDHXHOMLW-WDEREUQCSA-N 0 0 239.246 0.705 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccccc1F ZINC000629217722 360954788 /nfs/dbraw/zinc/95/47/88/360954788.db2.gz FXHUFKSPWFVERG-WDEREUQCSA-N 0 0 239.246 0.705 10 0 BCAERN Cc1ccccc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629218547 360954844 /nfs/dbraw/zinc/95/48/44/360954844.db2.gz PMBPWLNHRVYRAO-NWDGAFQWSA-N 0 0 235.283 0.875 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cc(Cl)c[nH]1 ZINC000629219649 360955518 /nfs/dbraw/zinc/95/55/18/360955518.db2.gz CCPWLXOHLCEIDH-IONNQARKSA-N 0 0 244.678 0.548 10 0 BCAERN O=C(C[C@@H]1C=CCC1)N[C@H]1CCOC[C@@H]1O ZINC000629222875 360956181 /nfs/dbraw/zinc/95/61/81/360956181.db2.gz CBVQPPMEBIGGKP-VWYCJHECSA-N 0 0 225.288 0.609 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccccc1O ZINC000629227722 360959111 /nfs/dbraw/zinc/95/91/11/360959111.db2.gz YREMQLXJFGVTFW-GXSJLCMTSA-N 0 0 237.255 0.272 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CC=CCC1 ZINC000629221459 360959207 /nfs/dbraw/zinc/95/92/07/360959207.db2.gz NSUWYHJZABAPPU-MXWKQRLJSA-N 0 0 225.288 0.609 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cscn1 ZINC000629232863 360963270 /nfs/dbraw/zinc/96/32/70/360963270.db2.gz MNTUAOKJMYBETN-POYBYMJQSA-N 0 0 228.273 0.023 10 0 BCAERN Cc1cnccc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629235159 360963280 /nfs/dbraw/zinc/96/32/80/360963280.db2.gz GSSFTPSBPBAPKA-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN NC(=S)c1ccc(-n2cncn2)cc1 ZINC000019867064 181320272 /nfs/dbraw/zinc/32/02/72/181320272.db2.gz HWUUVPYBIXSNKY-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1ccc(-n2cccn2)nc1 ZINC000019517648 181320782 /nfs/dbraw/zinc/32/07/82/181320782.db2.gz MHASKNVAAZGDID-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1cnc(N2CCOCC2)s1 ZINC000082418782 181321285 /nfs/dbraw/zinc/32/12/85/181321285.db2.gz QEVZOGPANVHPAP-UHFFFAOYSA-N 0 0 229.330 0.614 10 0 BCAERN NC(=S)c1ccccc1CN1CCNC(=O)C1 ZINC000019435528 181321675 /nfs/dbraw/zinc/32/16/75/181321675.db2.gz ZIQRLERENPBFJA-UHFFFAOYSA-N 0 0 249.339 0.253 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(OC)c(O)c1 ZINC000036439245 361138200 /nfs/dbraw/zinc/13/82/00/361138200.db2.gz AKOBVLCFNXIOQK-QMMMGPOBSA-N 0 0 225.244 0.444 10 0 BCAERN COC(=O)c1nc(Cl)c(N)c(OC)n1 ZINC000036467463 361156081 /nfs/dbraw/zinc/15/60/81/361156081.db2.gz NISOUGYKDBGHSH-UHFFFAOYSA-N 0 0 217.612 0.507 10 0 BCAERN NC(=O)c1c[nH]c(=O)cc1OC(F)(F)F ZINC000238640055 361167427 /nfs/dbraw/zinc/16/74/27/361167427.db2.gz WGDRPXJMQFTZPJ-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN O=C([O-])c1cccc([C@H]2C[NH2+]CCN2)c1 ZINC000238665410 361175360 /nfs/dbraw/zinc/17/53/60/361175360.db2.gz VRBZNVCYWGJQNE-SNVBAGLBSA-N 0 0 206.245 0.619 10 0 BCAERN CN(c1ccc(N)cc1C(N)=O)C1CC1 ZINC000041046317 361183002 /nfs/dbraw/zinc/18/30/02/361183002.db2.gz MWPLBXBIVQYTOA-UHFFFAOYSA-N 0 0 205.261 0.966 10 0 BCAERN C[C@H]1C[NH2+]C[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000306619176 361194844 /nfs/dbraw/zinc/19/48/44/361194844.db2.gz UPFLPSBZAYPODU-RITPCOANSA-N 0 0 210.199 0.663 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncnc(Cl)c1N ZINC000231521531 361334382 /nfs/dbraw/zinc/33/43/82/361334382.db2.gz HLCIADODRYBTST-RFZPGFLSSA-N 0 0 216.672 0.893 10 0 BCAERN CCOCC(=O)N1CC[C@@H](CCO)C1 ZINC000162395844 361349550 /nfs/dbraw/zinc/34/95/50/361349550.db2.gz BGFNOQRBQMIUDK-VIFPVBQESA-N 0 0 201.266 0.254 10 0 BCAERN OCC[C@H]1CCN(c2ncc(F)cn2)C1 ZINC000162518905 361354043 /nfs/dbraw/zinc/35/40/43/361354043.db2.gz JRCYQHCFTIHPII-MRVPVSSYSA-N 0 0 211.240 0.824 10 0 BCAERN CCS(=O)(=O)c1nccc(C)c1N ZINC000070062601 361393836 /nfs/dbraw/zinc/39/38/36/361393836.db2.gz CMYUHHNDYUHYIM-UHFFFAOYSA-N 0 0 200.263 0.766 10 0 BCAERN Nc1cnccc1[S@](=O)[C@@H]1CCOC1 ZINC000070072848 361402613 /nfs/dbraw/zinc/40/26/13/361402613.db2.gz IJUVCLQKYYYQHZ-UOWDBTKRSA-N 0 0 212.274 0.560 10 0 BCAERN CO[C@@H]1CN(C(=O)C2CC(C)C2)C[C@H]1O ZINC000579441985 366800364 /nfs/dbraw/zinc/80/03/64/366800364.db2.gz LNKDONSHADKYGY-YDYPAMBWSA-N 0 0 213.277 0.251 10 0 BCAERN COc1cccc(CN[C@@H]2CCNC2=O)n1 ZINC000309929352 491158335 /nfs/dbraw/zinc/15/83/35/491158335.db2.gz XBKVUFCEFVIMGN-SECBINFHSA-N 0 0 221.260 0.068 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCCN(C)C1 ZINC000070228043 361487841 /nfs/dbraw/zinc/48/78/41/361487841.db2.gz DMGSHWFRNXYSSJ-SECBINFHSA-N 0 0 220.338 0.408 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000070228004 361487916 /nfs/dbraw/zinc/48/79/16/361487916.db2.gz CTUBREAQHNGVNE-BDAKNGLRSA-N 0 0 221.322 0.618 10 0 BCAERN Cc1ccc(C(=O)Nc2ccc(N)nc2)c(=O)[nH]1 ZINC000151701462 201171459 /nfs/dbraw/zinc/17/14/59/201171459.db2.gz STJKDERNTNAWNW-UHFFFAOYSA-N 0 0 244.254 0.913 10 0 BCAERN C[C@H]1C[C@H]1Nc1cnc(C(N)=S)cn1 ZINC000070582246 361571597 /nfs/dbraw/zinc/57/15/97/361571597.db2.gz GOLQUAFWMWALIY-NTSWFWBYSA-N 0 0 208.290 0.931 10 0 BCAERN C=CC(=O)N[C@H](CC(C)C)C(=O)N(C)C ZINC000037002538 361592186 /nfs/dbraw/zinc/59/21/86/361592186.db2.gz QBHKKYNPWPEVBA-SECBINFHSA-N 0 0 212.293 0.792 10 0 BCAERN [NH3+]C1CCC(C(=O)N[C@@H](C(=O)[O-])C2CC2)CC1 ZINC000054523872 181340139 /nfs/dbraw/zinc/34/01/39/181340139.db2.gz SMTCORZFBWXIMA-UDNWOFFPSA-N 0 0 240.303 0.483 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H]1[N@H+]1CCSC[C@@H]1CO ZINC000306640173 361588999 /nfs/dbraw/zinc/58/89/99/361588999.db2.gz PBUDMSHZDHMKEP-DJLDLDEBSA-N 0 0 231.317 0.259 10 0 BCAERN C[C@H]1CCC(=O)N(CC(N)=S)CC1 ZINC000070612310 361628187 /nfs/dbraw/zinc/62/81/87/361628187.db2.gz RHUFTPYLEQTDRB-ZETCQYMHSA-N 0 0 200.307 0.921 10 0 BCAERN O=S1(=O)CCN[C@H](c2ccsc2)C1 ZINC000070627603 361680649 /nfs/dbraw/zinc/68/06/49/361680649.db2.gz OLYMTTNEHHPACR-QMMMGPOBSA-N 0 0 217.315 0.807 10 0 BCAERN [NH3+]C1CCN(Cc2ccc(C(=O)[O-])o2)CC1 ZINC000036754341 181344613 /nfs/dbraw/zinc/34/46/13/181344613.db2.gz AYXDURAAPSQGCZ-UHFFFAOYSA-N 0 0 224.260 0.901 10 0 BCAERN CC(C)NC(=O)N1CCC[C@H]1C(N)=S ZINC000070661812 361699532 /nfs/dbraw/zinc/69/95/32/361699532.db2.gz QQHPLARWWMLMIF-ZETCQYMHSA-N 0 0 215.322 0.855 10 0 BCAERN O=C(NC[C@H]1CCCC12CC2)[C@H]1CNC(=O)C1 ZINC000629833417 361731955 /nfs/dbraw/zinc/73/19/55/361731955.db2.gz KLNNRQWNCHAZFZ-NXEZZACHSA-N 0 0 236.315 0.819 10 0 BCAERN [NH3+]CC(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000040481768 181350191 /nfs/dbraw/zinc/35/01/91/181350191.db2.gz HWUFMSJGMJFMIP-UHFFFAOYSA-N 0 0 214.265 0.239 10 0 BCAERN CC(=O)[C@H](O)CNC(=O)OCc1ccccc1 ZINC000224912502 363900425 /nfs/dbraw/zinc/90/04/25/363900425.db2.gz JWBBKQQMGBFHET-LLVKDONJSA-N 0 0 237.255 0.863 10 0 BCAERN COC(=O)c1nnn2c1NCC[C@@H]2C1CC1 ZINC000234562397 541311483 /nfs/dbraw/zinc/31/14/83/541311483.db2.gz WJIRWRWHOCQGEY-SSDOTTSWSA-N 0 0 222.248 0.831 10 0 BCAERN O=Cc1cc(N2C[C@@H](O)[C@H](CO)C2)cs1 ZINC000306338180 541312522 /nfs/dbraw/zinc/31/25/22/541312522.db2.gz XGMYCQCRXRTTGR-OIBJUYFYSA-N 0 0 227.285 0.350 10 0 BCAERN Cn1ncc(Cn2cc(Cl)c(N)n2)n1 ZINC000306380739 541312597 /nfs/dbraw/zinc/31/25/97/541312597.db2.gz VTWGMODRAYVRHD-UHFFFAOYSA-N 0 0 212.644 0.296 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCOC[C@@H]2OC ZINC000306387096 541312985 /nfs/dbraw/zinc/31/29/85/541312985.db2.gz CNPGQUWDZVLWBA-UJNFCWOMSA-N 0 0 216.233 0.122 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCOC[C@@H]2OC ZINC000306387092 541313160 /nfs/dbraw/zinc/31/31/60/541313160.db2.gz CNPGQUWDZVLWBA-HGNGGELXSA-N 0 0 216.233 0.122 10 0 BCAERN Cc1cc([C@@H](C)NS(N)(=O)=O)c(C)o1 ZINC000065794645 363929940 /nfs/dbraw/zinc/92/99/40/363929940.db2.gz NQIBHFWSSSLXGY-ZCFIWIBFSA-N 0 0 218.278 0.751 10 0 BCAERN [NH3+]CC(=O)N[C@H](C(=O)[O-])C1CCCCC1 ZINC000040486631 181354563 /nfs/dbraw/zinc/35/45/63/181354563.db2.gz UKVFMCXZRVJJFP-VIFPVBQESA-N 0 0 214.265 0.095 10 0 BCAERN O=Cc1ccc(CN2CCCS2(=O)=O)o1 ZINC000161298828 363991574 /nfs/dbraw/zinc/99/15/74/363991574.db2.gz HTZPUCXXNMHVRV-UHFFFAOYSA-N 0 0 229.257 0.628 10 0 BCAERN [NH3+]CC(=O)Nc1cc(C(=O)[O-])c(F)cc1F ZINC000037001897 181355139 /nfs/dbraw/zinc/35/51/39/181355139.db2.gz YKEMGFJWMMCQHG-UHFFFAOYSA-N 0 0 230.170 0.560 10 0 BCAERN [NH3+]CC(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000042417663 181355463 /nfs/dbraw/zinc/35/54/63/181355463.db2.gz CPMMIQFIGMTVFG-UHFFFAOYSA-N 0 0 228.635 0.935 10 0 BCAERN O=C(NC1CCCCC1)N[C@H]1CCOC[C@@H]1O ZINC000630397206 364122792 /nfs/dbraw/zinc/12/27/92/364122792.db2.gz SVGZHAABOVTULP-QWRGUYRKSA-N 0 0 242.319 0.768 10 0 BCAERN NCC(F)(F)CNc1nccn(C2CC2)c1=O ZINC000162664558 181357732 /nfs/dbraw/zinc/35/77/32/181357732.db2.gz FHSVZICYIVRXHC-UHFFFAOYSA-N 0 0 244.245 0.584 10 0 BCAERN C[C@H](CO)N(C)S(=O)(=O)NC1CCCC1 ZINC000349934092 370723927 /nfs/dbraw/zinc/72/39/27/370723927.db2.gz SANPHDGOMWSUMU-MRVPVSSYSA-N 0 0 236.337 0.076 10 0 BCAERN O=C(NCC[C@H]1CC1(F)F)[C@H]1CNC(=O)C1 ZINC000622202072 370764069 /nfs/dbraw/zinc/76/40/69/370764069.db2.gz XRRUXTPNPITNCV-RQJHMYQMSA-N 0 0 232.230 0.284 10 0 BCAERN [NH3+]CCCOCCN=c1nc(C2CC2)[n-]s1 ZINC000630537424 364233736 /nfs/dbraw/zinc/23/37/36/364233736.db2.gz NZTSDTPVHVXCOP-UHFFFAOYSA-N 0 0 242.348 0.615 10 0 BCAERN C[C@@H]1[NH2+]CC[C@H]1N=c1nc(C2CC2)[n-]s1 ZINC000630544399 364238533 /nfs/dbraw/zinc/23/85/33/364238533.db2.gz HJLCVRRUTRBADM-POYBYMJQSA-N 0 0 224.333 1.000 10 0 BCAERN Cn1[n-]nnc1=NCC[C@H]([NH3+])Cc1ccccc1 ZINC000630550265 364244118 /nfs/dbraw/zinc/24/41/18/364244118.db2.gz HJYACJZYAUIFPY-NSHDSACASA-N 0 0 246.318 0.004 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1cnc(N)n1 ZINC000038038641 364338592 /nfs/dbraw/zinc/33/85/92/364338592.db2.gz SOXNKYDGOSHARB-ZETCQYMHSA-N 0 0 211.269 0.021 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCc1ccc(C(N)=O)cc1 ZINC000170805714 364282902 /nfs/dbraw/zinc/28/29/02/364282902.db2.gz OZYLCNMQOGWJDL-KWQFWETISA-N 0 0 247.298 0.993 10 0 BCAERN CC(C)NC(=O)CCNC(=O)N[C@H]1C[C@H]1C ZINC000170806216 364284372 /nfs/dbraw/zinc/28/43/72/364284372.db2.gz ZZFMUYINOULMGG-BDAKNGLRSA-N 0 0 227.308 0.609 10 0 BCAERN [NH3+]Cc1cc(=O)n(-c2ccc(F)cc2)[n-]1 ZINC000082640292 181364308 /nfs/dbraw/zinc/36/43/08/181364308.db2.gz OPFMBCNOOBYILJ-UHFFFAOYSA-N 0 0 207.208 0.877 10 0 BCAERN C[C@@H](C(N)=O)N1CCC[C@H]1c1cnn(C)c1 ZINC000247193799 364619813 /nfs/dbraw/zinc/61/98/13/364619813.db2.gz BUXNYTKBWHPBSO-WPRPVWTQSA-N 0 0 222.292 0.431 10 0 BCAERN Nc1ccc2ccn(C[C@@H](O)CO)c2c1 ZINC000122075684 541387003 /nfs/dbraw/zinc/38/70/03/541387003.db2.gz AZGPZBGYXILUTE-SNVBAGLBSA-N 0 0 206.245 0.577 10 0 BCAERN Cn1ccc(C(=O)NC[C@H](O)C(C)(C)C)n1 ZINC000324343184 541392883 /nfs/dbraw/zinc/39/28/83/541392883.db2.gz NEYNAHHXPBGTDB-VIFPVBQESA-N 0 0 225.292 0.557 10 0 BCAERN C[C@@H]1C[C@H]([C@@H]2CNC(=O)C[C@@H]2C(=O)[O-])CC[NH2+]1 ZINC000675053950 541433055 /nfs/dbraw/zinc/43/30/55/541433055.db2.gz BKZXFCNKZMOBAG-IMSYWVGJSA-N 0 0 240.303 0.211 10 0 BCAERN CNS(=O)(=O)[C@@H](C)C[C@H]1CCOC1 ZINC000669376275 541436333 /nfs/dbraw/zinc/43/63/33/541436333.db2.gz MEHPBDUCBMOZIE-JGVFFNPUSA-N 0 0 207.295 0.351 10 0 BCAERN [NH3+]CCN1Cc2ccc(C(=O)[O-])cc2C1 ZINC000058011975 181393319 /nfs/dbraw/zinc/39/33/19/181393319.db2.gz PFRBRANSKUXIMQ-UHFFFAOYSA-N 0 0 206.245 0.659 10 0 BCAERN [NH3+]CCNC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000042420502 181394727 /nfs/dbraw/zinc/39/47/27/181394727.db2.gz JQVZKPUIUXUSQT-UHFFFAOYSA-N 0 0 223.232 0.465 10 0 BCAERN [NH3+]CCNC(=O)c1cc(F)c(F)c([O-])c1F ZINC000019836445 181395152 /nfs/dbraw/zinc/39/51/52/181395152.db2.gz VBUYLCXECVAMJE-UHFFFAOYSA-N 0 0 234.177 0.498 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2cccnn2)C1 ZINC000379773742 365162503 /nfs/dbraw/zinc/16/25/03/365162503.db2.gz BVGLZOOSNYDUFE-IUCAKERBSA-N 0 0 209.249 0.063 10 0 BCAERN CC(C)NC(=O)CN1CCS[C@@H](C)C1 ZINC000171701286 365226819 /nfs/dbraw/zinc/22/68/19/365226819.db2.gz MCYPOKCXXFCJMS-VIFPVBQESA-N 0 0 216.350 0.948 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCCCC1 ZINC000171347500 365191946 /nfs/dbraw/zinc/19/19/46/365191946.db2.gz NWGGPWAFWCYLCS-IUCAKERBSA-N 0 0 211.261 0.808 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)N1CCOC(C)(C)C1 ZINC000171374329 365195049 /nfs/dbraw/zinc/19/50/49/365195049.db2.gz MMIKNSMHOOEORD-IUCAKERBSA-N 0 0 241.287 0.433 10 0 BCAERN COC(=O)NCC(=O)N1CCS[C@@H](C)C1 ZINC000171569143 365217035 /nfs/dbraw/zinc/21/70/35/365217035.db2.gz RYSBDHHOYCSVMW-ZETCQYMHSA-N 0 0 232.305 0.306 10 0 BCAERN CCN(CC)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000334607527 365239932 /nfs/dbraw/zinc/23/99/32/365239932.db2.gz ASQKPAZDBHRDDU-BDAKNGLRSA-N 0 0 227.308 0.705 10 0 BCAERN CNC(=O)CCN(C)C(=O)N[C@@H](C)C(C)C ZINC000171897497 365252283 /nfs/dbraw/zinc/25/22/83/365252283.db2.gz REQFMMXNMJMPAV-VIFPVBQESA-N 0 0 229.324 0.808 10 0 BCAERN Cc1nc(C(=O)N2C[C@H](F)C[C@H]2CO)c[nH]1 ZINC000444582764 193050170 /nfs/dbraw/zinc/05/01/70/193050170.db2.gz ZUTIDPXKMVUJLU-SFYZADRCSA-N 0 0 227.239 0.263 10 0 BCAERN Cc1ocnc1C(=O)N1C[C@H](F)C[C@@H]1CO ZINC000444582140 193050669 /nfs/dbraw/zinc/05/06/69/193050669.db2.gz XXLHHXZPWHZUCZ-HTQZYQBOSA-N 0 0 228.223 0.528 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCCC(C)(C)O ZINC000379790649 365272138 /nfs/dbraw/zinc/27/21/38/365272138.db2.gz JDFLLTVHDRYNDZ-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN CC(C)NC(=O)N[C@H]1CC[C@H](CO)C1 ZINC000675060361 541463398 /nfs/dbraw/zinc/46/33/98/541463398.db2.gz XSIBLRBTXCOUHT-IUCAKERBSA-N 0 0 200.282 0.855 10 0 BCAERN C[C@H]1C[C@@H](O)CN1c1ccc(C=O)nc1 ZINC000675064703 541466575 /nfs/dbraw/zinc/46/65/75/541466575.db2.gz PZYKEYKVKUYLAU-GZMMTYOYSA-N 0 0 206.245 0.854 10 0 BCAERN C[C@@H]1C[C@@H](N(C)CC(F)(F)CN)CO1 ZINC000401368345 541500727 /nfs/dbraw/zinc/50/07/27/541500727.db2.gz BFPAWGZYMBOPNW-HTQZYQBOSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@H]1C[C@@H](N(C)CC(F)(F)CN)CO1 ZINC000401368346 541500966 /nfs/dbraw/zinc/50/09/66/541500966.db2.gz BFPAWGZYMBOPNW-JGVFFNPUSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@H]1C[C@H](N(C)CC(F)(F)CN)CO1 ZINC000401368348 541501428 /nfs/dbraw/zinc/50/14/28/541501428.db2.gz BFPAWGZYMBOPNW-YUMQZZPRSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@@H]1CN(C(=O)c2cn(C)cn2)C[C@@H](C)O1 ZINC000178145996 541502825 /nfs/dbraw/zinc/50/28/25/541502825.db2.gz MISBBPNYOFJDOX-RKDXNWHRSA-N 0 0 223.276 0.670 10 0 BCAERN COCCCOCCn1cc(C)c(N)n1 ZINC000232218134 541502913 /nfs/dbraw/zinc/50/29/13/541502913.db2.gz NKRYCXFSWVYJPI-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN COCCCCCN[C@@H](C)C(=O)OC ZINC000231665580 541503115 /nfs/dbraw/zinc/50/31/15/541503115.db2.gz HXSKTNMVDGJVMD-VIFPVBQESA-N 0 0 203.282 0.954 10 0 BCAERN CC(C)[C@@H]1CCNc2cc(C(N)=O)nn21 ZINC000232690326 541504567 /nfs/dbraw/zinc/50/45/67/541504567.db2.gz UABFOSAGPNIBEF-QMMMGPOBSA-N 0 0 208.265 0.995 10 0 BCAERN CC(C)(C)S(=O)(=O)CCn1cnc(N)n1 ZINC000232701982 541505110 /nfs/dbraw/zinc/50/51/10/541505110.db2.gz WWBIDZWOMZUPNH-UHFFFAOYSA-N 0 0 232.309 0.074 10 0 BCAERN CC(C)(C)[C@@H]1CCNc2nc(C(N)=O)nn21 ZINC000232510559 541505162 /nfs/dbraw/zinc/50/51/62/541505162.db2.gz VZOFLOMGXHAFPM-LURJTMIESA-N 0 0 223.280 0.780 10 0 BCAERN C[N@@H+]1CCCC[C@@H]1CCS(N)(=O)=O ZINC000234315712 541512900 /nfs/dbraw/zinc/51/29/00/541512900.db2.gz LGSXZGFVBSRNQY-MRVPVSSYSA-N 0 0 206.311 0.149 10 0 BCAERN CC1([C@H]2CCNc3nc(C(N)=O)nn32)CC1 ZINC000232821029 541507923 /nfs/dbraw/zinc/50/79/23/541507923.db2.gz RULYCIRZAGUHAH-ZCFIWIBFSA-N 0 0 221.264 0.534 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(C)nn2[C@H]1C ZINC000233692705 541509701 /nfs/dbraw/zinc/50/97/01/541509701.db2.gz SZJSSUSDBZLFRL-XPUUQOCRSA-N 0 0 224.264 0.752 10 0 BCAERN CC[C@@H](NC(=O)[C@H]1CCC[C@@H]1C)C(N)=O ZINC000382180398 367494474 /nfs/dbraw/zinc/49/44/74/367494474.db2.gz OAKWXEBRXXJOJB-XHNCKOQMSA-N 0 0 212.293 0.803 10 0 BCAERN CCC[C@H]1C[C@H]1NC(=O)[C@H]1COCCN1 ZINC000381864641 367464236 /nfs/dbraw/zinc/46/42/36/367464236.db2.gz WYSGUIPUVRWTNR-IVZWLZJFSA-N 0 0 212.293 0.280 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N([C@@H](C)C(=O)[O-])C1CC1 ZINC000383441818 367623469 /nfs/dbraw/zinc/62/34/69/367623469.db2.gz YMUHUYAYZIVFCW-IONNQARKSA-N 0 0 228.292 0.578 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)[C@]1(C)CCCO1 ZINC000384974839 367768965 /nfs/dbraw/zinc/76/89/65/367768965.db2.gz IWHWTZRHALZLFQ-SCVCMEIPSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)Cn1ccnc1 ZINC000385036024 367777322 /nfs/dbraw/zinc/77/73/22/367777322.db2.gz QOQJXLNJVFAKGU-ZJUUUORDSA-N 0 0 223.276 0.255 10 0 BCAERN CCc1nc(CN2CCC[C@H](O)[C@H]2C)no1 ZINC000385094864 367787892 /nfs/dbraw/zinc/78/78/92/367787892.db2.gz YQEMIECKOUMPGA-BDAKNGLRSA-N 0 0 225.292 0.977 10 0 BCAERN CC[C@@H]1CC[C@@H](NS(N)(=O)=O)[C@H]1C ZINC000252743211 367906693 /nfs/dbraw/zinc/90/66/93/367906693.db2.gz OZNSJAIVWJRKSR-XLPZGREQSA-N 0 0 206.311 0.604 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)CCCCO ZINC000399218285 367908579 /nfs/dbraw/zinc/90/85/79/367908579.db2.gz VAGQVUNYDDINNM-VHSXEESVSA-N 0 0 215.293 0.521 10 0 BCAERN CC[C@H]1[C@H](CO)CCN1C(=O)[C@H]1CCCO1 ZINC000386014852 367897502 /nfs/dbraw/zinc/89/75/02/367897502.db2.gz UXFAJIFVHYFPFG-GARJFASQSA-N 0 0 227.304 0.785 10 0 BCAERN CCn1ncnc1CN1C[C@H](O)CC[C@@H]1C ZINC000399201561 367903116 /nfs/dbraw/zinc/90/31/16/367903116.db2.gz CIYXDJGRDWNKPV-VHSXEESVSA-N 0 0 224.308 0.643 10 0 BCAERN CC(C)(C(=O)NCC1CC1)N1CC[NH2+]CC1 ZINC000087638898 367947236 /nfs/dbraw/zinc/94/72/36/367947236.db2.gz JSKGNOJLIPEVQO-UHFFFAOYSA-N 0 0 225.336 0.196 10 0 BCAERN O=C(CN1CCC[C@@H](O)C1)[C@H]1CCOC1 ZINC000252834496 368161183 /nfs/dbraw/zinc/16/11/83/368161183.db2.gz RHUIPRLWQJWFOG-VHSXEESVSA-N 0 0 213.277 0.049 10 0 BCAERN O=C(CN1CCC[C@H](O)C1)[C@H]1CCOC1 ZINC000252834495 368161891 /nfs/dbraw/zinc/16/18/91/368161891.db2.gz RHUIPRLWQJWFOG-UWVGGRQHSA-N 0 0 213.277 0.049 10 0 BCAERN O[C@@H]1CCC2(C[C@@H]1OCC(F)F)OCCO2 ZINC000130759599 368141476 /nfs/dbraw/zinc/14/14/76/368141476.db2.gz YRTCNKHTWCEEAU-SFYZADRCSA-N 0 0 238.230 0.925 10 0 BCAERN O[C@H]1CCC2(C[C@H]1OCC(F)F)OCCO2 ZINC000130760207 368141899 /nfs/dbraw/zinc/14/18/99/368141899.db2.gz YRTCNKHTWCEEAU-JGVFFNPUSA-N 0 0 238.230 0.925 10 0 BCAERN CN[C@@H](c1csnn1)c1cncnc1 ZINC000161398161 368142809 /nfs/dbraw/zinc/14/28/09/368142809.db2.gz WWBZVOYOPFTDTG-MRVPVSSYSA-N 0 0 207.262 0.637 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCC[C@H](O)C2)[nH]n1 ZINC000615694593 368208942 /nfs/dbraw/zinc/20/89/42/368208942.db2.gz NBMPONKQGDYDFZ-IUCAKERBSA-N 0 0 223.276 0.751 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@H](O)C2)nn1C ZINC000615694615 368208963 /nfs/dbraw/zinc/20/89/63/368208963.db2.gz PCVFDOOIDXAUBL-ZJUUUORDSA-N 0 0 237.303 0.762 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000041893594 368295020 /nfs/dbraw/zinc/29/50/20/368295020.db2.gz QNZHIEARLALYNT-DTWKUNHWSA-N 0 0 233.333 0.582 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000041893590 368295518 /nfs/dbraw/zinc/29/55/18/368295518.db2.gz QNZHIEARLALYNT-RKDXNWHRSA-N 0 0 233.333 0.582 10 0 BCAERN N=C1NC(=O)[C@H]2C=C3CCCC3=C[C@@H]2N1 ZINC000231536955 368368374 /nfs/dbraw/zinc/36/83/74/368368374.db2.gz NQYSCRBHMIPYDR-IUCAKERBSA-N 0 0 203.245 0.466 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccnc(OC)c1 ZINC000112954013 368342006 /nfs/dbraw/zinc/34/20/06/368342006.db2.gz VKKJEIBKKKWVJB-SECBINFHSA-N 0 0 224.260 0.523 10 0 BCAERN O=C(c1ccccc1)c1ccc2c(c1)=CC(=O)N=2 ZINC000201163610 368354406 /nfs/dbraw/zinc/35/44/06/368354406.db2.gz VZJAOSDJQNCDHF-UHFFFAOYSA-N 0 0 235.242 0.858 10 0 BCAERN CCOC(=O)C(NC=O)=C1CC[NH+](C)CC1 ZINC000223743291 368364710 /nfs/dbraw/zinc/36/47/10/368364710.db2.gz QUSXNCOGOMEZKQ-UHFFFAOYSA-N 0 0 226.276 0.275 10 0 BCAERN C[C@H](NC(=O)N[C@@H]1CCOC1)[C@H]1CCCO1 ZINC000159334252 201678761 /nfs/dbraw/zinc/67/87/61/201678761.db2.gz GIWQFBNIZFIKRA-IVZWLZJFSA-N 0 0 228.292 0.642 10 0 BCAERN C[C@H]([NH3+])C(=O)Nc1ccnc(Cl)n1 ZINC000161414171 368376688 /nfs/dbraw/zinc/37/66/88/368376688.db2.gz JTCFDSGFHMBYNA-BYPYZUCNSA-N 0 0 200.629 0.416 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CCCCC[C@H]1CO ZINC000253171059 368591619 /nfs/dbraw/zinc/59/16/19/368591619.db2.gz IETFASHMNIXBSF-IUCAKERBSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@@]1(O)CCCC[C@@]1(C)S(N)(=O)=O ZINC000203834716 368631239 /nfs/dbraw/zinc/63/12/39/368631239.db2.gz QFALKKDDUQMZMW-HTQZYQBOSA-N 0 0 207.295 0.359 10 0 BCAERN COC(=O)C1(NC(=O)OC(C)(C)C)CC(=O)C1 ZINC000082042958 370946771 /nfs/dbraw/zinc/94/67/71/370946771.db2.gz OCSGIAWSKKIAJF-UHFFFAOYSA-N 0 0 243.259 0.786 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCCc2nnc[nH]2)O1 ZINC000087924165 368900794 /nfs/dbraw/zinc/90/07/94/368900794.db2.gz MRNDAFQHPGCQGP-HTQZYQBOSA-N 0 0 224.264 0.031 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CC[C@@H]2CCCC[C@@H]21 ZINC000111249265 368853939 /nfs/dbraw/zinc/85/39/39/368853939.db2.gz SJVJVTJOKHAODR-AXFHLTTASA-N 0 0 236.315 0.914 10 0 BCAERN CS(=O)(=O)c1ccc2c(c1)O[C@H](CO)CO2 ZINC000115047216 368970521 /nfs/dbraw/zinc/97/05/21/368970521.db2.gz GHFSOMFFPIXDPZ-SSDOTTSWSA-N 0 0 244.268 0.222 10 0 BCAERN CC(=O)C1=C(O)CN(c2ccccc2)C1=O ZINC000115064535 368971537 /nfs/dbraw/zinc/97/15/37/368971537.db2.gz QBKVVMUXEOBMLS-NSHDSACASA-N 0 0 217.224 0.808 10 0 BCAERN CO[C@@]1(C(=O)NCC2CSC2)CCOC1 ZINC000616056021 368924035 /nfs/dbraw/zinc/92/40/35/368924035.db2.gz WPKJJGAZDPRMNA-JTQLQIEISA-N 0 0 231.317 0.271 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(=O)NC ZINC000616144400 368981132 /nfs/dbraw/zinc/98/11/32/368981132.db2.gz FEJYWHNPIYCWEL-JXUBOQSCSA-N 0 0 224.304 0.673 10 0 BCAERN CSc1ncn(-c2cc(C)nc(N)n2)n1 ZINC000027532414 369012458 /nfs/dbraw/zinc/01/24/58/369012458.db2.gz NADIKFHQQMWIAC-UHFFFAOYSA-N 0 0 222.277 0.670 10 0 BCAERN CCC1([C@@H](C)C[C@H](C)O)C(=O)NC(=O)NC1=O ZINC000005819450 369030347 /nfs/dbraw/zinc/03/03/47/369030347.db2.gz XYOPMDJVSWQZTM-BQBZGAKWSA-N 0 0 242.275 0.156 10 0 BCAERN Cc1cc(CO)nc(C[C@@H]2CCCO2)n1 ZINC000054830307 369102269 /nfs/dbraw/zinc/10/22/69/369102269.db2.gz DTTFLQSQJVQVKT-JTQLQIEISA-N 0 0 208.261 0.999 10 0 BCAERN Cc1cc(C=O)nc(CS(C)(=O)=O)n1 ZINC000054830522 369101567 /nfs/dbraw/zinc/10/15/67/369101567.db2.gz OPXQHDLHSQLQES-UHFFFAOYSA-N 0 0 214.246 0.142 10 0 BCAERN C[C@@H](CC(N)=S)N1C(=O)C[C@H](C)C1=O ZINC000106460520 369117661 /nfs/dbraw/zinc/11/76/61/369117661.db2.gz VUJVLYYICKLBNF-WDSKDSINSA-N 0 0 214.290 0.446 10 0 BCAERN [NH3+]C[C@H](Oc1ccc(F)cc1F)C(=O)[O-] ZINC000077308649 181452420 /nfs/dbraw/zinc/45/24/20/181452420.db2.gz CTIKUVDEKWQFNM-QMMMGPOBSA-N 0 0 217.171 0.756 10 0 BCAERN C[C@@H]1COCCN1c1ncc(CO)s1 ZINC000054911156 369109565 /nfs/dbraw/zinc/10/95/65/369109565.db2.gz LPQREFGSHZGVTR-SSDOTTSWSA-N 0 0 214.290 0.861 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@@H]1c1nc[nH]n1 ZINC000616690755 369113411 /nfs/dbraw/zinc/11/34/11/369113411.db2.gz GZMDTTWOIYHALD-SECBINFHSA-N 0 0 244.258 0.857 10 0 BCAERN CCOC(=O)[C@@H]1CN(C(N)=O)c2ccccc2N1 ZINC000616691982 369114875 /nfs/dbraw/zinc/11/48/75/369114875.db2.gz HEASSFBDMMXNDM-VIFPVBQESA-N 0 0 249.270 0.929 10 0 BCAERN COc1n[nH]c(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)n1 ZINC000250281271 369504079 /nfs/dbraw/zinc/50/40/79/369504079.db2.gz LAHXBNHEOIXLBP-KVSKUHBBSA-N 0 0 222.248 0.798 10 0 BCAERN O=C(NCCc1nnc[nH]1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250197781 369494157 /nfs/dbraw/zinc/49/41/57/369494157.db2.gz ZISGNLPEFFELCP-AYMMMOKOSA-N 0 0 220.276 0.510 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CC[C@@H](CO)C1 ZINC000250866569 369614365 /nfs/dbraw/zinc/61/43/65/369614365.db2.gz RNSVUISZINNEBW-CHWFTXMASA-N 0 0 209.289 0.873 10 0 BCAERN O=C(NCC1(O)CCOCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250877860 369615781 /nfs/dbraw/zinc/61/57/81/369615781.db2.gz UOBKDPFPNYPMAB-JGPRNRPPSA-N 0 0 239.315 0.690 10 0 BCAERN CC(C)CC1(NC(=O)[C@H]2CNC(=O)C2)CC1 ZINC000620280960 369796655 /nfs/dbraw/zinc/79/66/55/369796655.db2.gz ZNKGLUQJJOHDTQ-SECBINFHSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCCO2)C[C@]1(C)CO ZINC000620461160 369886482 /nfs/dbraw/zinc/88/64/82/369886482.db2.gz TYVMNIYCWFYTHG-JBLDHEPKSA-N 0 0 227.304 0.642 10 0 BCAERN O=C(NC1CC(CO)C1)c1cscn1 ZINC000620882406 370038762 /nfs/dbraw/zinc/03/87/62/370038762.db2.gz MSXQDTHPEROEKG-UHFFFAOYSA-N 0 0 212.274 0.644 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1CCSC1 ZINC000620883374 370040792 /nfs/dbraw/zinc/04/07/92/370040792.db2.gz VZHFINQRTUUPRA-QJAFJHJLSA-N 0 0 215.318 0.627 10 0 BCAERN Cc1ccncc1C(=O)NC1CC(CO)C1 ZINC000620883797 370041041 /nfs/dbraw/zinc/04/10/41/370041041.db2.gz LHEYIJVAVRAWDS-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN Cc1[nH]nc(C(=O)NC2CC(CO)C2)c1C ZINC000620885004 370041582 /nfs/dbraw/zinc/04/15/82/370041582.db2.gz ZRFCGRMXRRYORS-UHFFFAOYSA-N 0 0 223.276 0.527 10 0 BCAERN CCO[C@H]1C[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620887554 370043935 /nfs/dbraw/zinc/04/39/35/370043935.db2.gz ZTHMKNIKOPYYCC-QLEHZGMVSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)n1nnnc1CN[C@@H]1C[C@H](O)C1(C)C ZINC000568176226 326320512 /nfs/dbraw/zinc/32/05/12/326320512.db2.gz UPMAZIQWAMJGLO-BDAKNGLRSA-N 0 0 239.323 0.503 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C(=O)NCC[C@@H]2C1 ZINC000238209493 259543053 /nfs/dbraw/zinc/54/30/53/259543053.db2.gz UGRDCDSOKKHHIV-BDAKNGLRSA-N 0 0 240.303 0.989 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc2nncn2c1 ZINC000075511606 370140914 /nfs/dbraw/zinc/14/09/14/370140914.db2.gz HMRDYXHQZAVNOA-IONNQARKSA-N 0 0 216.244 0.868 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc2nncn2c1 ZINC000075511594 370141085 /nfs/dbraw/zinc/14/10/85/370141085.db2.gz HMRDYXHQZAVNOA-APPZFPTMSA-N 0 0 216.244 0.868 10 0 BCAERN CCNc1nc(C(=O)N[C@@H]2C[C@H]2CO)cs1 ZINC000309947730 370277235 /nfs/dbraw/zinc/27/72/35/370277235.db2.gz DWJWOLOPIPIJPW-NKWVEPMBSA-N 0 0 241.316 0.686 10 0 BCAERN CC1CC(CNC(=O)[C@H]2COCCN2)C1 ZINC000621676367 370428251 /nfs/dbraw/zinc/42/82/51/370428251.db2.gz JRQYMJHSWLHMKD-UDNWOFFPSA-N 0 0 212.293 0.137 10 0 BCAERN CO[C@H]1C[C@@H](CO)[N@H+](Cc2nccnc2C)C1 ZINC000621727000 370479951 /nfs/dbraw/zinc/47/99/51/370479951.db2.gz OZNJWDYJPVUAQE-QWRGUYRKSA-N 0 0 237.303 0.367 10 0 BCAERN CN(C)Nc1[nH]c(=NN)ncc1Cl ZINC000215314099 370527134 /nfs/dbraw/zinc/52/71/34/370527134.db2.gz GYJKXAMRBOERCR-UHFFFAOYSA-N 0 0 202.649 0.304 10 0 BCAERN CCCc1noc([C@@H]2CC(=O)N(C)C2)n1 ZINC000349878890 370616940 /nfs/dbraw/zinc/61/69/40/370616940.db2.gz MIGLUSVKPQOWHL-SSDOTTSWSA-N 0 0 209.249 0.968 10 0 BCAERN Brc1ccccc1C1NNNN1 ZINC000215351190 370631305 /nfs/dbraw/zinc/63/13/05/370631305.db2.gz KZEVEDUENXBKQG-UHFFFAOYSA-N 0 0 229.081 0.565 10 0 BCAERN CCN1CCO[C@H](CNC(=O)NC2CC2)C1 ZINC000123945825 371128914 /nfs/dbraw/zinc/12/89/14/371128914.db2.gz GRWUBQAJQCPCSJ-SNVBAGLBSA-N 0 0 227.308 0.169 10 0 BCAERN NNC(=S)N1CCc2ccccc2C1 ZINC000071510595 181517093 /nfs/dbraw/zinc/51/70/93/181517093.db2.gz AOCCJABYORGFBQ-UHFFFAOYSA-N 0 0 207.302 0.793 10 0 BCAERN NS(=O)(=O)[C@H]1C(F)=CN=C[C@@H]1OC1CC1 ZINC000095734428 181528539 /nfs/dbraw/zinc/52/85/39/181528539.db2.gz NNVCBVNFAQODBM-YUMQZZPRSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)[C@H]1C=NC=C(F)[C@H]1OC1CC1 ZINC000095734305 181529067 /nfs/dbraw/zinc/52/90/67/181529067.db2.gz NZJIVRMPLMHLNZ-JGVFFNPUSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)c1cc(F)cc(F)c1F ZINC000016159281 181530684 /nfs/dbraw/zinc/53/06/84/181530684.db2.gz AQXRXUMQOXDPKW-UHFFFAOYSA-N 0 0 211.164 0.751 10 0 BCAERN NS(=O)(=O)c1cnc(C=O)cc1OC1CC1 ZINC000095741790 181532846 /nfs/dbraw/zinc/53/28/46/181532846.db2.gz RGOALYWIYRJDHK-UHFFFAOYSA-N 0 0 242.256 0.083 10 0 BCAERN [NH3+][C@@H]1CCCN(C(=O)C2(C(=O)[O-])CCC2)C1 ZINC000050291414 181576756 /nfs/dbraw/zinc/57/67/56/181576756.db2.gz NEHVFOFJLSKUCX-MRVPVSSYSA-N 0 0 226.276 0.191 10 0 BCAERN [NH3+][C@@H]1CCCN(Cc2ccoc2C(=O)[O-])C1 ZINC000042430267 181579342 /nfs/dbraw/zinc/57/93/42/181579342.db2.gz QFEGOLNGVZOWKM-SECBINFHSA-N 0 0 224.260 0.901 10 0 BCAERN [NH3+][C@H](CN1CCc2ccccc21)C(=O)[O-] ZINC000043699989 181618109 /nfs/dbraw/zinc/61/81/09/181618109.db2.gz REKCTHBDOVVJFL-SECBINFHSA-N 0 0 206.245 0.461 10 0 BCAERN [NH3+][C@H]1CCN(c2cccc(C(=O)[O-])n2)C1 ZINC000051067470 181652240 /nfs/dbraw/zinc/65/22/40/181652240.db2.gz VOYHWXMLSHNMES-ZETCQYMHSA-N 0 0 207.233 0.317 10 0 BCAERN Nc1c(F)cccc1N1CCNC(=O)CC1 ZINC000062100427 181669493 /nfs/dbraw/zinc/66/94/93/181669493.db2.gz AOZQSGKMGBMOGS-UHFFFAOYSA-N 0 0 223.251 0.734 10 0 BCAERN Nc1cc(=O)[nH]c(SCc2ccno2)n1 ZINC000020304909 181676853 /nfs/dbraw/zinc/67/68/53/181676853.db2.gz PVDUHEDSKMHYAI-UHFFFAOYSA-N 0 0 224.245 0.632 10 0 BCAERN Nc1cc(F)ccc1NCCS(N)(=O)=O ZINC000036744690 181687262 /nfs/dbraw/zinc/68/72/62/181687262.db2.gz QHJAWDSNCFCQOQ-UHFFFAOYSA-N 0 0 233.268 0.108 10 0 BCAERN Nc1cc(F)ccc1C(=O)NC[C@@H](O)C1CC1 ZINC000071308977 181687378 /nfs/dbraw/zinc/68/73/78/181687378.db2.gz UEKDMMUVPYMJPJ-LLVKDONJSA-N 0 0 238.262 0.909 10 0 BCAERN Nc1cc(F)ccc1O[C@@H]1CCS(=O)(=O)C1 ZINC000052065004 181688291 /nfs/dbraw/zinc/68/82/91/181688291.db2.gz YCCKLBSWIHUNLC-MRVPVSSYSA-N 0 0 245.275 0.974 10 0 BCAERN [NH3+][C@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccccc2)C1 ZINC000056958629 181659128 /nfs/dbraw/zinc/65/91/28/181659128.db2.gz GTODXOQKGULQFP-VHSXEESVSA-N 0 0 234.255 0.313 10 0 BCAERN Nc1cc2c(cc1SCCO)NC(=O)CO2 ZINC000036335924 181692637 /nfs/dbraw/zinc/69/26/37/181692637.db2.gz KTSRDFIADYVZKR-UHFFFAOYSA-N 0 0 240.284 0.684 10 0 BCAERN Nc1ccc(C(=O)Nc2nncs2)c(N)c1 ZINC000040301730 181702388 /nfs/dbraw/zinc/70/23/88/181702388.db2.gz FJFWMAATYXHERO-UHFFFAOYSA-N 0 0 235.272 0.955 10 0 BCAERN COC1CC(C(=O)N[C@@H]2CCC[C@@H](O)C2)C1 ZINC000624262827 371448936 /nfs/dbraw/zinc/44/89/36/371448936.db2.gz XUTUTQUCWDRMPX-WYNUPADASA-N 0 0 227.304 0.831 10 0 BCAERN Nc1cccc(CN2C(=O)COCC2=O)c1 ZINC000041044887 181743191 /nfs/dbraw/zinc/74/31/91/181743191.db2.gz PQELTNLLRBFALO-UHFFFAOYSA-N 0 0 220.228 0.154 10 0 BCAERN Nc1cccc(NC(=O)CN2CCOC2=O)c1 ZINC000019841040 181745950 /nfs/dbraw/zinc/74/59/50/181745950.db2.gz CLIVVEQAUNMUGE-UHFFFAOYSA-N 0 0 235.243 0.660 10 0 BCAERN Nc1cccc(NC(=O)N[C@@H]2CCCNC2=O)c1 ZINC000050398123 181746545 /nfs/dbraw/zinc/74/65/45/181746545.db2.gz GQWYDJYUSNAYBA-SNVBAGLBSA-N 0 0 248.286 0.669 10 0 BCAERN Nc1ccsc1C(=O)N1CC[C@@H](O)C1 ZINC000061707279 181766395 /nfs/dbraw/zinc/76/63/95/181766395.db2.gz LODBWIFVJPPJBF-ZCFIWIBFSA-N 0 0 212.274 0.537 10 0 BCAERN Nc1ccsc1C(=O)N1CCNC(=O)CC1 ZINC000062100058 181767282 /nfs/dbraw/zinc/76/72/82/181767282.db2.gz DXNKLLMWEDZDMI-UHFFFAOYSA-N 0 0 239.300 0.292 10 0 BCAERN Nc1cccc2[nH]cc(C[C@H]([NH3+])C(=O)[O-])c21 ZINC000053683620 181748406 /nfs/dbraw/zinc/74/84/06/181748406.db2.gz JUDQOTGDEFNIKF-QMMMGPOBSA-N 0 0 219.244 0.705 10 0 in-vivo BCAERN Nc1cccc(NC(=O)CN2CCC(O)CC2)c1 ZINC000022175054 371525369 /nfs/dbraw/zinc/52/53/69/371525369.db2.gz LQCYKMHRMOFRQF-UHFFFAOYSA-N 0 0 249.314 0.664 10 0 BCAERN CCNC(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000126492873 371526606 /nfs/dbraw/zinc/52/66/06/371526606.db2.gz DWTZUHSJZRMXFI-JTQLQIEISA-N 0 0 227.308 0.122 10 0 BCAERN Nc1ccccc1CN1C(=O)COCC1=O ZINC000041044888 181755031 /nfs/dbraw/zinc/75/50/31/181755031.db2.gz FFTSBLDHSPUBJS-UHFFFAOYSA-N 0 0 220.228 0.154 10 0 BCAERN Nc1ccccc1SC[C@H]([NH3+])C(=O)[O-] ZINC000002046575 181758011 /nfs/dbraw/zinc/75/80/11/181758011.db2.gz MYHSTGDTIRTLEG-ZETCQYMHSA-N 0 0 212.274 0.773 10 0 BCAERN Nc1ccccc1S(=O)(=O)CCO ZINC000034144316 181758316 /nfs/dbraw/zinc/75/83/16/181758316.db2.gz FGJSJUYBQKAJKT-UHFFFAOYSA-N 0 0 201.247 0.035 10 0 BCAERN Nc1ccn(CC(=O)NCC2CCCC2)n1 ZINC000050466243 181760791 /nfs/dbraw/zinc/76/07/91/181760791.db2.gz GJOUOPVZKZGRRV-UHFFFAOYSA-N 0 0 222.292 0.772 10 0 BCAERN CC1(C)CCCN1C1(CC(=O)[O-])C[NH2+]C1 ZINC000225739753 371572979 /nfs/dbraw/zinc/57/29/79/371572979.db2.gz FAZGXNCTIMWXLP-UHFFFAOYSA-N 0 0 212.293 0.678 10 0 BCAERN Nc1nsc(NCC2(O)CCC2)n1 ZINC000131311190 371583723 /nfs/dbraw/zinc/58/37/23/371583723.db2.gz VFIXFTXZWPXPHE-UHFFFAOYSA-N 0 0 200.267 0.447 10 0 BCAERN Nc1nc2nc[nH]c2c(-c2cccnc2)n1 ZINC000090601644 181777544 /nfs/dbraw/zinc/77/75/44/181777544.db2.gz ICZONANJUHOKQH-UHFFFAOYSA-N 0 0 212.216 0.997 10 0 BCAERN Nc1nc(C(=O)Nc2ncccn2)cs1 ZINC000055185184 181779371 /nfs/dbraw/zinc/77/93/71/181779371.db2.gz SHEKRHGUVQWZTA-UHFFFAOYSA-N 0 0 221.245 0.768 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H](C)NC[C@@H]1C ZINC000226126323 371612346 /nfs/dbraw/zinc/61/23/46/371612346.db2.gz OXRPKBGWCHMSTM-HLTSFMKQSA-N 0 0 200.282 0.532 10 0 BCAERN Nc1nc(CSc2nncn2N)cs1 ZINC000041058948 181782611 /nfs/dbraw/zinc/78/26/11/181782611.db2.gz RTQKTYJRYXMGOI-UHFFFAOYSA-N 0 0 228.306 0.323 10 0 BCAERN Cc1nc(C)c([C@H](C)NS(N)(=O)=O)s1 ZINC000162334519 371660442 /nfs/dbraw/zinc/66/04/42/371660442.db2.gz FDSJEQNOWZYQLB-YFKPBYRVSA-N 0 0 235.334 0.614 10 0 BCAERN COc1ccccc1N(C)S(N)(=O)=O ZINC000162332555 371660824 /nfs/dbraw/zinc/66/08/24/371660824.db2.gz WICHQXHFKZYOCF-UHFFFAOYSA-N 0 0 216.262 0.335 10 0 BCAERN Brc1cnn(CCn2cncn2)c1 ZINC000131881861 371704533 /nfs/dbraw/zinc/70/45/33/371704533.db2.gz GGIBQAHOZZXILW-UHFFFAOYSA-N 0 0 242.080 0.937 10 0 BCAERN Nc1nc2ccc(F)cc2n2c(=O)[nH]nc12 ZINC000026379820 181792736 /nfs/dbraw/zinc/79/27/36/181792736.db2.gz NYXCDEFFZPTEHY-UHFFFAOYSA-N 0 0 219.179 0.292 10 0 BCAERN CC(C)NC(=O)[C@@H](C)NC1=NCCS1 ZINC000162598360 371724508 /nfs/dbraw/zinc/72/45/08/371724508.db2.gz RZGZJIFAQNOWTA-SSDOTTSWSA-N 0 0 215.322 0.592 10 0 BCAERN C[C@H](CO)S[C@@H]1CCS(=O)(=O)C1 ZINC000162617797 371729891 /nfs/dbraw/zinc/72/98/91/371729891.db2.gz AOECVYFISLSRRF-RNFRBKRXSA-N 0 0 210.320 0.288 10 0 BCAERN Nc1ncn(Cc2ccccc2)c2ncnc1-2 ZINC000013454035 181796046 /nfs/dbraw/zinc/79/60/46/181796046.db2.gz SNSNPCORSVPUTC-UHFFFAOYSA-O 0 0 226.263 0.876 10 0 in-vitro BCAERN Cc1nsc(NC(=O)[C@H](C)C(N)=S)n1 ZINC000131820545 371685127 /nfs/dbraw/zinc/68/51/27/371685127.db2.gz KNZHXHGXRFYNMZ-GSVOUGTGSA-N 0 0 230.318 0.707 10 0 BCAERN C[C@H]1CN([C@@H]2C=CS(=O)(=O)C2)CCC1=O ZINC000226527445 371688191 /nfs/dbraw/zinc/68/81/91/371688191.db2.gz GRVMMLPBORPTBR-DTWKUNHWSA-N 0 0 229.301 0.208 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCCOC2)O1 ZINC000178234585 134305489 /nfs/dbraw/zinc/30/54/89/134305489.db2.gz ITXHLXBLXFUKTH-BBBLOLIVSA-N 0 0 213.277 0.849 10 0 BCAERN COc1ccnc(NCC2CC(O)C2)n1 ZINC000166539465 326433464 /nfs/dbraw/zinc/43/34/64/326433464.db2.gz PYICIWVTIIJUKU-UHFFFAOYSA-N 0 0 209.249 0.668 10 0 BCAERN Nc1nonc1C(=O)NCCc1ccc(O)cc1 ZINC000054432082 181816940 /nfs/dbraw/zinc/81/69/40/181816940.db2.gz JVIMBJQADLIBCH-UHFFFAOYSA-N 0 0 248.242 0.330 10 0 BCAERN O=C([O-])[C@H]1CS[C@@]2(CC[N@@H+]3CCC[C@@H]32)N1 ZINC000227194839 371797506 /nfs/dbraw/zinc/79/75/06/371797506.db2.gz ZJEKWLWZNDVWCW-NQMVMOMDSA-N 0 0 228.317 0.340 10 0 BCAERN Nc1ncnc2c1ncn2C[C@H]1CC/C1=C/CO ZINC000035069999 181810137 /nfs/dbraw/zinc/81/01/37/181810137.db2.gz TVKRNIHKERLHNM-PTDYZRSTSA-N 0 0 245.286 0.737 10 0 BCAERN CC(C)[C@@H]1CNC[C@H](C)CS1(=O)=O ZINC000132400346 371809861 /nfs/dbraw/zinc/80/98/61/371809861.db2.gz HMNYUPULRATHDT-IUCAKERBSA-N 0 0 205.323 0.665 10 0 BCAERN CC(C)[C@@H]1CN[C@@H](C)CCS1(=O)=O ZINC000132397519 371810803 /nfs/dbraw/zinc/81/08/03/371810803.db2.gz YEUCWDALJZVQHC-IUCAKERBSA-N 0 0 205.323 0.808 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc2c(c1)OCO2 ZINC000057515527 371856628 /nfs/dbraw/zinc/85/66/28/371856628.db2.gz NVFBZYNRLBVZAG-MRVPVSSYSA-N 0 0 223.228 0.458 10 0 BCAERN O=C(c1ccnnc1)N1CCCC(=O)C1 ZINC000132495915 371840736 /nfs/dbraw/zinc/84/07/36/371840736.db2.gz NKOWHRJZTUWGQB-UHFFFAOYSA-N 0 0 205.217 0.282 10 0 BCAERN C[C@H]1CN(c2nc(N)ns2)[C@@H](C)CO1 ZINC000227348764 371841061 /nfs/dbraw/zinc/84/10/61/371841061.db2.gz NCJRAMZPQQZRTP-WDSKDSINSA-N 0 0 214.294 0.734 10 0 BCAERN Nc1snnc1CN1CCOC1=O ZINC000050829241 181820467 /nfs/dbraw/zinc/82/04/67/181820467.db2.gz UGMDDSZEZJENMP-UHFFFAOYSA-N 0 0 200.223 0.073 10 0 BCAERN O=C1CC[C@@H](Nc2ccnc(F)c2)CN1 ZINC000227644129 371912894 /nfs/dbraw/zinc/91/28/94/371912894.db2.gz YKUVGKRNZMFSNV-MRVPVSSYSA-N 0 0 209.224 0.911 10 0 BCAERN CN(C)c1cccc(NC(=S)NN)c1 ZINC000227992829 371969961 /nfs/dbraw/zinc/96/99/61/371969961.db2.gz FQJZPXCGTQJSFT-UHFFFAOYSA-N 0 0 210.306 0.913 10 0 BCAERN COc1cccc(C(N)=S)c1NC=O ZINC000231109987 371993332 /nfs/dbraw/zinc/99/33/32/371993332.db2.gz PFWJAJSWNMMIRZ-UHFFFAOYSA-N 0 0 210.258 0.898 10 0 BCAERN C[C@H]([C@H](C)O)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000227889374 371954992 /nfs/dbraw/zinc/95/49/92/371954992.db2.gz YFXRPERDIDDSFW-HRDYMLBCSA-N 0 0 201.266 0.552 10 0 BCAERN C[C@@H]1CC[C@@H]([C@H]2NC(=S)NC2=O)O1 ZINC000133309546 372022631 /nfs/dbraw/zinc/02/26/31/372022631.db2.gz PFQXOAVRRRPZRH-NGJCXOISSA-N 0 0 200.263 0.338 10 0 BCAERN CC(C)(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1O ZINC000306497580 372025803 /nfs/dbraw/zinc/02/58/03/372025803.db2.gz BIWPCSAAUFNMJL-SFYZADRCSA-N 0 0 221.322 0.618 10 0 BCAERN NS(=O)(=O)c1cccc(C=O)c1F ZINC000306518604 372031116 /nfs/dbraw/zinc/03/11/16/372031116.db2.gz BKLXMXWUBZJBBV-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN C[C@@H]1CC[C@H]1NC(=O)[C@H]1CSCN1 ZINC000306542428 372031691 /nfs/dbraw/zinc/03/16/91/372031691.db2.gz YVFYWOXTQCFORJ-BWZBUEFSSA-N 0 0 200.307 0.564 10 0 BCAERN C[C@@H]1CC[C@H]1NC(=O)[C@@H]1CSCN1 ZINC000306542431 372032774 /nfs/dbraw/zinc/03/27/74/372032774.db2.gz YVFYWOXTQCFORJ-PRJMDXOYSA-N 0 0 200.307 0.564 10 0 BCAERN CCC1(CNC(=S)NN)CCOCC1 ZINC000306553374 372036044 /nfs/dbraw/zinc/03/60/44/372036044.db2.gz BFYXBDIWYGUEQF-UHFFFAOYSA-N 0 0 217.338 0.531 10 0 BCAERN C[C@@H]1CCCCC[N@@H+]1C[C@@H](O)C(=O)[O-] ZINC000306694884 372056304 /nfs/dbraw/zinc/05/63/04/372056304.db2.gz VFFRGLRRUWWCEE-RKDXNWHRSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@H]1CC2(C[C@H](C)O1)NC(=S)NC2=O ZINC000133238005 372010783 /nfs/dbraw/zinc/01/07/83/372010783.db2.gz GLTDIVQDPBEGFB-WDSKDSINSA-N 0 0 214.290 0.728 10 0 BCAERN CC1(NC(=O)[C@@H]2CSC(=O)N2)CC1 ZINC000307282519 372107225 /nfs/dbraw/zinc/10/72/25/372107225.db2.gz LCWDNMGNBCECLX-YFKPBYRVSA-N 0 0 200.263 0.480 10 0 BCAERN Cc1cc(C=O)c(C)n1[C@H]1CNC(=O)C1 ZINC000229092033 372118136 /nfs/dbraw/zinc/11/81/36/372118136.db2.gz WKZPVBXEZLXMKT-SNVBAGLBSA-N 0 0 206.245 0.978 10 0 BCAERN COC(=O)[C@](C)(O)CNOCc1ccccc1 ZINC000228650268 372062528 /nfs/dbraw/zinc/06/25/28/372062528.db2.gz MSFIRDCQJRZFIF-GFCCVEGCSA-N 0 0 239.271 0.632 10 0 BCAERN C[C@@H](NC1=N[C@H](C)CCS1)C(N)=O ZINC000133503799 372065695 /nfs/dbraw/zinc/06/56/95/372065695.db2.gz JEMLKKKXBDKCOP-PHDIDXHHSA-N 0 0 201.295 0.331 10 0 BCAERN COc1cc(N[S@@](C)=O)ccc1N ZINC000306801995 372069148 /nfs/dbraw/zinc/06/91/48/372069148.db2.gz SNKKELBGOQBMTN-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN CNC1=N[C@@]2(CCCS[C@@H]2C)C(=O)N1 ZINC000133544259 372072090 /nfs/dbraw/zinc/07/20/90/372072090.db2.gz SPMMGFVVFOGKQH-HZGVNTEJSA-N 0 0 213.306 0.346 10 0 BCAERN COc1ccc(CS(N)(=O)=O)c(F)c1 ZINC000228824546 372083610 /nfs/dbraw/zinc/08/36/10/372083610.db2.gz WQWQGRRSMCBFDZ-UHFFFAOYSA-N 0 0 219.237 0.623 10 0 BCAERN Nc1cnc(N2CCCC3(C2)OCCO3)nc1 ZINC000133632399 372083957 /nfs/dbraw/zinc/08/39/57/372083957.db2.gz PMKBSPBLMWHXJH-UHFFFAOYSA-N 0 0 236.275 0.402 10 0 BCAERN CN1CCC[C@@H]([N@@H+]2CCC[C@@H]2C(=O)[O-])C1 ZINC000133708917 372089279 /nfs/dbraw/zinc/08/92/79/372089279.db2.gz GFQZCPQTWYQLDB-NXEZZACHSA-N 0 0 212.293 0.630 10 0 BCAERN CC[S@](N)(=O)=Nc1ccc(=O)[nH]c1 ZINC000404597213 372095729 /nfs/dbraw/zinc/09/57/29/372095729.db2.gz YQKCCSNMEUENMG-CYBMUJFWSA-N 0 0 201.251 0.780 10 0 BCAERN C[C@H]1SCCS[C@H]1C(=O)c1nnn(C)n1 ZINC000307241886 372101911 /nfs/dbraw/zinc/10/19/11/372101911.db2.gz IXGKZFVLZITSAD-IYSWYEEDSA-N 0 0 244.345 0.630 10 0 BCAERN O[C@H](C[C@@H]1COC[C@@H]1O)C1CCCC1 ZINC000307617530 372131961 /nfs/dbraw/zinc/13/19/61/372131961.db2.gz WEAPWKQGNQXFLL-MXWKQRLJSA-N 0 0 200.278 0.935 10 0 BCAERN C=C(Cl)C(=O)N[C@@H]1CCN(C)C1=O ZINC000307691655 372139072 /nfs/dbraw/zinc/13/90/72/372139072.db2.gz PZKUJZJDIIZRTB-ZCFIWIBFSA-N 0 0 202.641 0.086 10 0 BCAERN O=C1CCCN(S(=O)(=O)C(F)F)C1 ZINC000133973955 372143752 /nfs/dbraw/zinc/14/37/52/372143752.db2.gz UHDYTSYIEJIAFX-UHFFFAOYSA-N 0 0 213.205 0.204 10 0 BCAERN COC(=O)c1cccnc1COC(C)=O ZINC000059235809 372154903 /nfs/dbraw/zinc/15/49/03/372154903.db2.gz BAKMUJGTKVSJNI-UHFFFAOYSA-N 0 0 209.201 0.931 10 0 BCAERN Cn1ncc(N)c1NC(=O)C(F)(F)F ZINC000229559610 372165891 /nfs/dbraw/zinc/16/58/91/372165891.db2.gz OGWPOLQCGVGAQK-UHFFFAOYSA-N 0 0 208.143 0.503 10 0 BCAERN C[C@H]1CCCC[N@@H+]1C[C@@](C)(N)C(=O)[O-] ZINC000218955822 372173803 /nfs/dbraw/zinc/17/38/03/372173803.db2.gz ANKIYHKTYNECQI-WCBMZHEXSA-N 0 0 200.282 0.663 10 0 BCAERN Nc1nnnn1C[C@@H]1CSCCS1 ZINC000229657053 372177745 /nfs/dbraw/zinc/17/77/45/372177745.db2.gz RQJBJRFQRYUFNT-RXMQYKEDSA-N 0 0 217.323 0.104 10 0 BCAERN Nc1nc(NC[C@@H]2CSCCS2)n[nH]1 ZINC000229656938 372178277 /nfs/dbraw/zinc/17/82/77/372178277.db2.gz ZOASKZYCOVILOI-RXMQYKEDSA-N 0 0 231.350 0.647 10 0 BCAERN O=C1NCCN1C[C@@H]1CSCCS1 ZINC000229662318 372179078 /nfs/dbraw/zinc/17/90/78/372179078.db2.gz HGIGUDZUZNQKRA-SSDOTTSWSA-N 0 0 218.347 0.860 10 0 BCAERN COCc1ccc(S(N)(=O)=O)c(F)c1 ZINC000133893506 372127889 /nfs/dbraw/zinc/12/78/89/372127889.db2.gz XRNCDUMPZCRZRL-UHFFFAOYSA-N 0 0 219.237 0.620 10 0 BCAERN O=C(C=C1CCC1)N[C@H]1CCc2ncnn2C1 ZINC000154462551 181876421 /nfs/dbraw/zinc/87/64/21/181876421.db2.gz USBXMZLPZUUDIV-JTQLQIEISA-N 0 0 232.287 0.819 10 0 BCAERN C/C(=C\C(=O)[O-])C[N@@H+]1CCCC2(C1)OCCO2 ZINC000134233568 372184236 /nfs/dbraw/zinc/18/42/36/372184236.db2.gz JTOOBVAXRMIOIC-JXMROGBWSA-N 0 0 241.287 0.856 10 0 BCAERN CC[C@@H]1CN(S(=O)(=O)N(C)C)CCC1=O ZINC000229747184 372189152 /nfs/dbraw/zinc/18/91/52/372189152.db2.gz IBLVTHGXXBPPQA-MRVPVSSYSA-N 0 0 234.321 0.094 10 0 BCAERN CC[C@H]1CN(S(=O)(=O)C(F)F)CCC1=O ZINC000229747499 372189219 /nfs/dbraw/zinc/18/92/19/372189219.db2.gz ISHGNRFKKAKCPS-LURJTMIESA-N 0 0 241.259 0.840 10 0 BCAERN CC(C)CS(=O)(=O)CCC(=O)N[C@H]1C[C@@H]1C ZINC000171050909 372274971 /nfs/dbraw/zinc/27/49/71/372274971.db2.gz ZTAXQDBKIICSNU-UWVGGRQHSA-N 0 0 247.360 0.972 10 0 BCAERN COCCN1C[C@H](C(=O)N[C@@H]2C[C@@H]2C)CC1=O ZINC000171054387 372282065 /nfs/dbraw/zinc/28/20/65/372282065.db2.gz MTBZNSDACIRUFE-IVZWLZJFSA-N 0 0 240.303 0.006 10 0 BCAERN COC[C@@H](C)C(=O)N1CCOCC1(C)C ZINC000171458437 372593872 /nfs/dbraw/zinc/59/38/72/372593872.db2.gz ZKYZFRIJEXQNIH-SECBINFHSA-N 0 0 215.293 0.906 10 0 BCAERN O=C(CCc1ccccc1)N1CCO[C@@H](CO)C1 ZINC000168390638 181929905 /nfs/dbraw/zinc/92/99/05/181929905.db2.gz JDCKPRWJPXBPND-CYBMUJFWSA-N 0 0 249.310 0.839 10 0 BCAERN O=C(CCn1ccnc1)N1CCC(CO)CC1 ZINC000037896220 181949633 /nfs/dbraw/zinc/94/96/33/181949633.db2.gz UFEOEYAUEDHARJ-UHFFFAOYSA-N 0 0 237.303 0.504 10 0 BCAERN CC[C@H](NC(C)=O)C(=O)N1CC[C@@H](CCO)C1 ZINC000631987281 372713624 /nfs/dbraw/zinc/71/36/24/372713624.db2.gz BMYQYIZXDYZLFO-QWRGUYRKSA-N 0 0 242.319 0.132 10 0 BCAERN C[C@H](NS(=O)(=O)C[C@H]1CCOC1)C1CC1 ZINC000171954987 372839892 /nfs/dbraw/zinc/83/98/92/372839892.db2.gz VQKAIDKUHASZIP-IUCAKERBSA-N 0 0 233.333 0.741 10 0 BCAERN C[C@@H]1CCC[C@@H](C)C1NS(N)(=O)=O ZINC000172029313 372859001 /nfs/dbraw/zinc/85/90/01/372859001.db2.gz SINZKUQDHPJJOZ-RNFRBKRXSA-N 0 0 206.311 0.604 10 0 BCAERN O=C(CSC[C@H](O)CO)Nc1nccs1 ZINC000086660428 182009226 /nfs/dbraw/zinc/00/92/26/182009226.db2.gz AYFMGVZOQBGPKE-ZCFIWIBFSA-N 0 0 248.329 0.168 10 0 BCAERN O=C(C[C@@H]1CCC[NH2+]C1)N[C@@H](C(=O)[O-])C1CC1 ZINC000054523908 182019347 /nfs/dbraw/zinc/01/93/47/182019347.db2.gz RZZKGMUBYCQUID-GZMMTYOYSA-N 0 0 240.303 0.356 10 0 BCAERN O=C(C[C@H]1CCCCNC1=O)N1CC[C@H](O)C1 ZINC000328774761 182027228 /nfs/dbraw/zinc/02/72/28/182027228.db2.gz BWNLRCHVXZPNJR-ZJUUUORDSA-N 0 0 240.303 0.726 10 0 BCAERN Cn1c2cc3c(cc2cc(CO)c1=O)OCCO3 ZINC000039288616 372931738 /nfs/dbraw/zinc/93/17/38/372931738.db2.gz KVEXNKYHOTUWPJ-UHFFFAOYSA-N 0 0 247.250 0.802 10 0 BCAERN COC(=O)Cn1c2ccc(C)cc2c(=O)oc1=O ZINC000039288828 372932024 /nfs/dbraw/zinc/93/20/24/372932024.db2.gz DKISRAPRNXHKPP-UHFFFAOYSA-N 0 0 249.222 0.436 10 0 BCAERN O=C(Cc1ccc(F)cc1)N(CCO)CCO ZINC000040418093 182035966 /nfs/dbraw/zinc/03/59/66/182035966.db2.gz CUMGEADVIQKTEG-UHFFFAOYSA-N 0 0 241.262 0.181 10 0 BCAERN O=C([O-])[C@H]1CSC2(CCOCC2)[NH2+]1 ZINC000039438150 372972036 /nfs/dbraw/zinc/97/20/36/372972036.db2.gz JBSSRIXLYROGNF-ZCFIWIBFSA-N 0 0 203.263 0.283 10 0 BCAERN O=C(Cc1ccc[nH]1)NCCN1CCOCC1 ZINC000074701068 182039062 /nfs/dbraw/zinc/03/90/62/182039062.db2.gz OPPUWXWXKSHMED-UHFFFAOYSA-N 0 0 237.303 0.006 10 0 BCAERN O=C(Cc1ccccc1)N[C@H]1COC1=O ZINC000058600044 182043793 /nfs/dbraw/zinc/04/37/93/182043793.db2.gz SJFPLBXHHDXYOO-VIFPVBQESA-N 0 0 205.213 0.271 10 0 BCAERN O=C(Cc1ccccn1)N1CCC[C@@H](CO)C1 ZINC000036202682 182046752 /nfs/dbraw/zinc/04/67/52/182046752.db2.gz UIYGDZLRSHJCGF-LLVKDONJSA-N 0 0 234.299 0.855 10 0 BCAERN O=C(Cc1cccs1)N1CCO[C@@H](CO)C1 ZINC000088093258 182051395 /nfs/dbraw/zinc/05/13/95/182051395.db2.gz FAOXJAFJGVJGNF-SECBINFHSA-N 0 0 241.312 0.510 10 0 BCAERN O=C(Cc1ccsc1)N1CCO[C@H](CO)C1 ZINC000088093191 182058144 /nfs/dbraw/zinc/05/81/44/182058144.db2.gz BGBBNXXJDOBFCV-JTQLQIEISA-N 0 0 241.312 0.510 10 0 BCAERN CCN(CC)C(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000632629374 373042352 /nfs/dbraw/zinc/04/23/52/373042352.db2.gz RFKQGKSSPBAYTO-NSHDSACASA-N 0 0 243.351 0.711 10 0 BCAERN C[C@@H]1C[N@@H+](C2CCOCC2)C[C@@H]1C(=O)[O-] ZINC000068955866 373096908 /nfs/dbraw/zinc/09/69/08/373096908.db2.gz ZLJIKMSMQCEJRS-SCZZXKLOSA-N 0 0 213.277 0.818 10 0 BCAERN C[N@@H+]1CC[C@@H]2C[NH+](/C=C\C(=O)[O-])C[C@@H]2C1 ZINC000379848726 373071926 /nfs/dbraw/zinc/07/19/26/373071926.db2.gz IMAFVMWOGWLTRR-OSCQXZJKSA-N 0 0 210.277 0.468 10 0 BCAERN O=C(CN1CN=NC1=O)N1CC[C@@H]2CCC[C@H]21 ZINC000333555321 182073254 /nfs/dbraw/zinc/07/32/54/182073254.db2.gz QRFGQHWDELWHOO-DTWKUNHWSA-N 0 0 236.275 0.385 10 0 BCAERN NC(=S)CNC(=O)c1ccc(O)cc1 ZINC000040349372 373196936 /nfs/dbraw/zinc/19/69/36/373196936.db2.gz NHDAJILLHVTSOO-UHFFFAOYSA-N 0 0 210.258 0.408 10 0 BCAERN O=C(N1CCSCC1)N1CCC[C@H](CO)C1 ZINC000336485044 182081891 /nfs/dbraw/zinc/08/18/91/182081891.db2.gz GBYLFVUSHOSVQE-JTQLQIEISA-N 0 0 244.360 0.860 10 0 BCAERN O=C(NC1CCC(O)CC1)c1ccc(=O)oc1 ZINC000035101127 182104332 /nfs/dbraw/zinc/10/43/32/182104332.db2.gz WEGDVISTLAFLMC-UHFFFAOYSA-N 0 0 237.255 0.673 10 0 BCAERN C[C@@H]1CCC[C@H](C)CN1S(N)(=O)=O ZINC000173360330 373403605 /nfs/dbraw/zinc/40/36/05/373403605.db2.gz HPTHKQPDTUAPJO-JGVFFNPUSA-N 0 0 206.311 0.700 10 0 BCAERN COC(=O)[C@H](N)Cc1cccc(OC)c1OC ZINC000069554680 373458517 /nfs/dbraw/zinc/45/85/17/373458517.db2.gz FYVLPJMHHIXKFU-SECBINFHSA-N 0 0 239.271 0.747 10 0 BCAERN O=C(Nc1ncc[nH]1)c1ccc(F)nc1 ZINC000069632964 373561345 /nfs/dbraw/zinc/56/13/45/373561345.db2.gz DAFJULRMUPTOKQ-UHFFFAOYSA-N 0 0 206.180 0.618 10 0 BCAERN CS(=O)(=O)Cc1nnc2ccc(Cl)nn21 ZINC000069714682 373638308 /nfs/dbraw/zinc/63/83/08/373638308.db2.gz XBCDSKPGOARROI-UHFFFAOYSA-N 0 0 246.679 0.322 10 0 BCAERN O=C(NCCC1CC1)N[C@H]1CCc2ncnn2C1 ZINC000175110291 182154526 /nfs/dbraw/zinc/15/45/26/182154526.db2.gz GODSWGNRXNEPJJ-JTQLQIEISA-N 0 0 249.318 0.692 10 0 BCAERN O=C(NCC1CC(O)C1)[C@]12CCC[C@H]1OCC2 ZINC000633701594 373696389 /nfs/dbraw/zinc/69/63/89/373696389.db2.gz FUTWMDUQFNHECT-KMFOADKKSA-N 0 0 239.315 0.833 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633871483 373831037 /nfs/dbraw/zinc/83/10/37/373831037.db2.gz LEVKSQZANMYRHQ-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN O=C(NCCO)c1ccc2c(c1)CCN2 ZINC000037468727 182193125 /nfs/dbraw/zinc/19/31/25/182193125.db2.gz QJKDJTPKOPJTBZ-UHFFFAOYSA-N 0 0 206.245 0.377 10 0 BCAERN O=C(NCC[C@H]1CCCO1)[C@@H]1CSCN1 ZINC000038096861 182201306 /nfs/dbraw/zinc/20/13/06/182201306.db2.gz JCWQTIBALQBHDI-BDAKNGLRSA-N 0 0 230.333 0.334 10 0 BCAERN O=C(NCC[C@H]1CC[NH2+]C1)c1cncc(O)c1 ZINC000104414400 182201742 /nfs/dbraw/zinc/20/17/42/182201742.db2.gz ZGPQPOKCCFFAHD-SECBINFHSA-N 0 0 235.287 0.517 10 0 BCAERN O=C(NCCc1ccc(O)cc1)c1c[nH]c(=O)[nH]1 ZINC000038031699 182203280 /nfs/dbraw/zinc/20/32/80/182203280.db2.gz XMDJUAGEXSJELC-UHFFFAOYSA-N 0 0 247.254 0.381 10 0 BCAERN c1nnc(NC[C@@H]2COCCO2)s1 ZINC000069966102 374104567 /nfs/dbraw/zinc/10/45/67/374104567.db2.gz HMHKSVMCNQTLHH-ZCFIWIBFSA-N 0 0 201.251 0.365 10 0 BCAERN Cc1c(Cl)cnn1C[C@@](C)([NH3+])C(=O)[O-] ZINC000070704552 374180406 /nfs/dbraw/zinc/18/04/06/374180406.db2.gz FBFQSKDNQMIARP-MRVPVSSYSA-N 0 0 217.656 0.647 10 0 BCAERN C[C@@H](O)CN1CCN(C(=O)C2CC2)C[C@H]1C ZINC000174330818 374180606 /nfs/dbraw/zinc/18/06/06/374180606.db2.gz JXZSVPFEVPZUNK-NXEZZACHSA-N 0 0 226.320 0.310 10 0 BCAERN Cc1ccnn1Cc1nnsc1NN ZINC000070687226 374177077 /nfs/dbraw/zinc/17/70/77/374177077.db2.gz PIWMSIGRWPJBJT-UHFFFAOYSA-N 0 0 210.266 0.377 10 0 BCAERN C[C@H](O)CNC(=O)C(C)(C)Br ZINC000041707364 374178756 /nfs/dbraw/zinc/17/87/56/374178756.db2.gz PMGWLGCIIAFDRK-YFKPBYRVSA-N 0 0 224.098 0.657 10 0 BCAERN O=C(NCc1ccccc1)N[C@H]1COC1=O ZINC000059298316 182255579 /nfs/dbraw/zinc/25/55/79/182255579.db2.gz GDHGDHVKWNQBBY-VIFPVBQESA-N 0 0 220.228 0.411 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CCCN(C(N)=O)C1 ZINC000246225450 374211969 /nfs/dbraw/zinc/21/19/69/374211969.db2.gz RNGVCWNJNHCPKE-VGMNWLOBSA-N 0 0 225.292 0.302 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@@H]1CCCO1 ZINC000070880970 374221541 /nfs/dbraw/zinc/22/15/41/374221541.db2.gz MSGBXXLKUMHOIG-YFKPBYRVSA-N 0 0 200.267 0.702 10 0 BCAERN O=c1ccn(CCC(F)(F)F)c(=O)[nH]1 ZINC000070916647 374230073 /nfs/dbraw/zinc/23/00/73/374230073.db2.gz OOCRTVGVQGJZLE-UHFFFAOYSA-N 0 0 208.139 0.489 10 0 BCAERN CC(=O)N1CCC[C@H](C(=O)N[C@H]2C[C@@H]2C)C1 ZINC000246189974 374190441 /nfs/dbraw/zinc/19/04/41/374190441.db2.gz IMUVGEAEXCTGAT-LSJOCFKGSA-N 0 0 224.304 0.770 10 0 BCAERN O=C(NCc1ccco1)[C@H]1CCc2n[nH]nc2C1 ZINC000170240453 182263615 /nfs/dbraw/zinc/26/36/15/182263615.db2.gz UENZUJLQVBZFCR-QMMMGPOBSA-N 0 0 246.270 0.819 10 0 BCAERN COC(=O)c1[nH]cc(C(N)=O)c1Cl ZINC000144070832 374270258 /nfs/dbraw/zinc/27/02/58/374270258.db2.gz PKCMXASCKKMEPB-UHFFFAOYSA-N 0 0 202.597 0.554 10 0 BCAERN O=C(NCc1ccncc1)c1ccc(=O)[nH]n1 ZINC000045050804 182265908 /nfs/dbraw/zinc/26/59/08/182265908.db2.gz SPVYNRFVGSUUNX-UHFFFAOYSA-N 0 0 230.227 0.507 10 0 BCAERN O=C(N[C@@H]1CCOC1=O)c1ccccn1 ZINC000033874557 182305948 /nfs/dbraw/zinc/30/59/48/182305948.db2.gz RRPCHNPPWVCVCR-MRVPVSSYSA-N 0 0 206.201 0.127 10 0 BCAERN CC[C@H](C)[C@@H](C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000223969030 259570973 /nfs/dbraw/zinc/57/09/73/259570973.db2.gz BQSDXCCSVBWEAS-YIZRAAEISA-N 0 0 212.293 0.673 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cncc(O)c1 ZINC000104424059 182332202 /nfs/dbraw/zinc/33/22/02/182332202.db2.gz MEZZNGKLWLDVJW-VHSXEESVSA-N 0 0 236.271 0.821 10 0 BCAERN O=C(N[C@H]1COC[C@H]1O)OCc1ccccc1 ZINC000095742470 182342912 /nfs/dbraw/zinc/34/29/12/182342912.db2.gz UQMYJSTUMJIQJB-WDEREUQCSA-N 0 0 237.255 0.673 10 0 BCAERN CCNC(=O)CN(CC)C(=O)[C@@H](C)COC ZINC000103370383 170056451 /nfs/dbraw/zinc/05/64/51/170056451.db2.gz UEUFIMZVBCEQOM-VIFPVBQESA-N 0 0 230.308 0.254 10 0 BCAERN O=C(Nc1ccccc1)n1cc(F)c(=O)[nH]c1=O ZINC000003068994 182377896 /nfs/dbraw/zinc/37/78/96/182377896.db2.gz PXXNTSRWKSCFCK-UHFFFAOYSA-N 0 0 249.201 0.756 10 0 BCAERN O=C(Nc1cccn2cnnc12)[C@H]1CCOC1 ZINC000065228064 182382474 /nfs/dbraw/zinc/38/24/74/182382474.db2.gz ARFHZBQCXFMSGB-QMMMGPOBSA-N 0 0 232.243 0.704 10 0 BCAERN O=C(Nc1ncccc1O)[C@@H]1CSCN1 ZINC000125056301 182399002 /nfs/dbraw/zinc/39/90/02/182399002.db2.gz DOBWLGDSTHYGRY-LURJTMIESA-N 0 0 225.273 0.388 10 0 BCAERN CCNC(=O)[C@H](C)NC1=N[C@@H](C)CS1 ZINC000049221641 170094573 /nfs/dbraw/zinc/09/45/73/170094573.db2.gz ZXAWOGJMCQQQKV-BQBZGAKWSA-N 0 0 215.322 0.592 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](OC(F)(F)C(F)(F)F)C[NH2+]1 ZINC000091252421 182520588 /nfs/dbraw/zinc/52/05/88/182520588.db2.gz GORXVSLTMLNXST-IMJSIDKUSA-N 0 0 249.135 0.973 10 0 BCAERN O=C([O-])[C@H]1CCCN1C(=O)C[NH2+]C1CCCC1 ZINC000040470317 182534605 /nfs/dbraw/zinc/53/46/05/182534605.db2.gz KJUTXHQLAFOOCI-SNVBAGLBSA-N 0 0 240.303 0.594 10 0 BCAERN O=C([O-])c1ccoc1CN1CC[NH2+]CC1 ZINC000044381759 182585975 /nfs/dbraw/zinc/58/59/75/182585975.db2.gz GDCZNHTZWMMSFJ-UHFFFAOYSA-N 0 0 210.233 0.383 10 0 BCAERN O=C(OCC1CCCCC1)[C@@H]1C[C@@H](O)CN1 ZINC000052145282 182602302 /nfs/dbraw/zinc/60/23/02/182602302.db2.gz VSZWFFAOTDNXLV-MNOVXSKESA-N 0 0 227.304 0.833 10 0 BCAERN O=C([C@@H]1C[C@@H]1C1CC1)N1CCO[C@@H](CO)C1 ZINC000339940918 182625672 /nfs/dbraw/zinc/62/56/72/182625672.db2.gz AHCBKEWBJQHYDS-GMTAPVOTSA-N 0 0 225.288 0.252 10 0 BCAERN O=C(c1cnsn1)N1CCCC[C@@H]1CO ZINC000036792716 182703408 /nfs/dbraw/zinc/70/34/08/182703408.db2.gz PPXKNXBIMDMNNB-SSDOTTSWSA-N 0 0 227.289 0.525 10 0 BCAERN O=C(NC[C@@H]1CC=CCC1)C1=NNC(=O)CC1 ZINC000044572205 182723229 /nfs/dbraw/zinc/72/32/29/182723229.db2.gz FXOLQNFPEMGKBB-SECBINFHSA-N 0 0 235.287 0.725 10 0 BCAERN O=C([C@@H]1CCC(=O)N1)N(CCO)C1CCCC1 ZINC000042513325 182745466 /nfs/dbraw/zinc/74/54/66/182745466.db2.gz ADSCOVAELLDPFB-JTQLQIEISA-N 0 0 240.303 0.029 10 0 BCAERN O=C1CNC(=O)/C(=C/c2ccccc2)N1 ZINC000033891798 182763653 /nfs/dbraw/zinc/76/36/53/182763653.db2.gz AFBRZIIBSVQJPB-TWGQIWQCSA-N 0 0 202.213 0.274 10 0 BCAERN O=C(NCC1CC(F)(F)C1)[C@H]1CNC(=O)C1 ZINC000336442208 182773585 /nfs/dbraw/zinc/77/35/85/182773585.db2.gz IEBGHFNGAVFELX-SSDOTTSWSA-N 0 0 232.230 0.284 10 0 BCAERN O=C1CS(=O)(=O)c2ccc(F)cc2N1 ZINC000162870316 182770207 /nfs/dbraw/zinc/77/02/07/182770207.db2.gz NDQGETUGBDKZRY-UHFFFAOYSA-N 0 0 215.205 0.552 10 0 BCAERN O=C1Cc2cc([C@@H](O)[C@H]3COCCO3)ccc2N1 ZINC000055303309 182788692 /nfs/dbraw/zinc/78/86/92/182788692.db2.gz HGZVGMWSECQFBP-DGCLKSJQSA-N 0 0 249.266 0.630 10 0 BCAERN O=C1C[C@@H](Nc2ccccc2F)C(=O)N1 ZINC000102669285 182777012 /nfs/dbraw/zinc/77/70/12/182777012.db2.gz GKEJWNYUKFBVBR-MRVPVSSYSA-N 0 0 208.192 0.653 10 0 BCAERN O=C1N[C@@H](c2ccsc2)N2CCOC[C@H]12 ZINC000093885148 182819190 /nfs/dbraw/zinc/81/91/90/182819190.db2.gz XHOCUECQBPSJCY-RKDXNWHRSA-N 0 0 224.285 0.577 10 0 BCAERN O=C1NCCN(Cc2ccc(Cl)cc2)C1=O ZINC000090660453 182803750 /nfs/dbraw/zinc/80/37/50/182803750.db2.gz VFICMSZVACQIAM-UHFFFAOYSA-N 0 0 238.674 0.798 10 0 BCAERN O=C1[C@@H]2CCCC[C@@H]2C(=O)N1C[C@H](O)C1CC1 ZINC000103891620 182841595 /nfs/dbraw/zinc/84/15/95/182841595.db2.gz FGQNEQKZBJBSGI-AXFHLTTASA-N 0 0 237.299 0.933 10 0 BCAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC1OCCO1 ZINC000194622621 182838594 /nfs/dbraw/zinc/83/85/94/182838594.db2.gz ACPYSOLZRXIWMD-RKDXNWHRSA-N 0 0 237.255 0.311 10 0 BCAERN O=S(=O)(C1CC1)N1C[C@@H]2CCC[C@H]21 ZINC000307608057 182883001 /nfs/dbraw/zinc/88/30/01/182883001.db2.gz CKGKKAXTDABQQZ-IONNQARKSA-N 0 0 201.291 0.963 10 0 BCAERN CCN(CCC(=O)[O-])C(=O)C[NH2+]C1CCCC1 ZINC000051784637 169817574 /nfs/dbraw/zinc/81/75/74/169817574.db2.gz SZQMWTCJJYPRBX-UHFFFAOYSA-N 0 0 242.319 0.842 10 0 BCAERN O=Cc1ccc(N2C(=O)C=CC2=O)cc1 ZINC000140496544 182867428 /nfs/dbraw/zinc/86/74/28/182867428.db2.gz FSOSRAILPRQASZ-UHFFFAOYSA-N 0 0 201.181 0.929 10 0 BCAERN O=Cc1cnn([C@@H]2CCS(=O)(=O)C2)c1 ZINC000019424617 182875734 /nfs/dbraw/zinc/87/57/34/182875734.db2.gz CYERWMRKRWRBNU-MRVPVSSYSA-N 0 0 214.246 0.055 10 0 BCAERN CNC(=O)[C@H](NC(=O)CSC)C(C)C ZINC000178708309 134313242 /nfs/dbraw/zinc/31/32/42/134313242.db2.gz BWZFGUVQOGYUDK-MRVPVSSYSA-N 0 0 218.322 0.236 10 0 BCAERN O=S(=O)(NO)c1ccc2c(c1)OCO2 ZINC000041229480 182899268 /nfs/dbraw/zinc/89/92/68/182899268.db2.gz FJPNFBVDJBKRIC-UHFFFAOYSA-N 0 0 217.202 0.083 10 0 BCAERN O=S1(=O)CCNC[C@@H]1c1cccs1 ZINC000071520121 182910256 /nfs/dbraw/zinc/91/02/56/182910256.db2.gz LQLJUZOFXVTUJX-MRVPVSSYSA-N 0 0 217.315 0.807 10 0 BCAERN CCCCS(=O)(=O)Nc1cn[nH]c1 ZINC000035764607 168927676 /nfs/dbraw/zinc/92/76/76/168927676.db2.gz VUFWEPBQQQMRNZ-UHFFFAOYSA-N 0 0 203.267 0.952 10 0 BCAERN O=c1[nH]cc(Br)n2cncc12 ZINC000089195496 182975369 /nfs/dbraw/zinc/97/53/69/182975369.db2.gz XVJRFSSTVUERJS-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN O=c1c(Cl)cn2cc(Cl)c(=O)n12 ZINC000033806553 182984419 /nfs/dbraw/zinc/98/44/19/182984419.db2.gz CVFGQPBLHQKNBA-UHFFFAOYSA-N 0 0 205.000 0.504 10 0 BCAERN O=c1ccc2c(ccnc2-n2cncn2)[nH]1 ZINC000027551521 183001551 /nfs/dbraw/zinc/00/15/51/183001551.db2.gz CLSUCOYKBIKURC-UHFFFAOYSA-N 0 0 213.200 0.504 10 0 BCAERN O=c1ccn([C@@H]2CSCCS2)c(=O)[nH]1 ZINC000027619316 183003532 /nfs/dbraw/zinc/00/35/32/183003532.db2.gz IJEUXQXETLTYMT-ZETCQYMHSA-N 0 0 230.314 0.515 10 0 BCAERN O=c1ccnc2[nH]c(Br)cn21 ZINC000105665241 183004651 /nfs/dbraw/zinc/00/46/51/183004651.db2.gz XWTGGPFTLMBZTO-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN O=c1nc2[nH]c(=S)[nH]c2c2n1CCCS2 ZINC000003644394 183010415 /nfs/dbraw/zinc/01/04/15/183010415.db2.gz CKEWFMNZSAGZMS-UHFFFAOYSA-N 0 0 240.313 0.904 10 0 BCAERN O=c1nc[nH]c2ccc(Br)n21 ZINC000095917962 183011383 /nfs/dbraw/zinc/01/13/83/183011383.db2.gz PWLOPMSGBGBETO-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN O=c1nc2n(cc1Br)CCCO2 ZINC000082346454 183012087 /nfs/dbraw/zinc/01/20/87/183012087.db2.gz WMMNCQHDHCOEJD-UHFFFAOYSA-N 0 0 231.049 0.788 10 0 BCAERN OCCCc1nc2ccccc2n1CCO ZINC000040389157 183064085 /nfs/dbraw/zinc/06/40/85/183064085.db2.gz JIIKUIPAXFOMHQ-UHFFFAOYSA-N 0 0 220.272 0.954 10 0 BCAERN O=C1NN=C(C(F)(F)F)[C@]1(O)CCCO ZINC000043464846 183064677 /nfs/dbraw/zinc/06/46/77/183064677.db2.gz BKPZTSFONRGJAU-ZCFIWIBFSA-N 0 0 226.154 0.378 10 0 BCAERN OCCSc1n[nH]c(Br)n1 ZINC000095116241 183089781 /nfs/dbraw/zinc/08/97/81/183089781.db2.gz FAIIAEQFFZWDJM-UHFFFAOYSA-N 0 0 224.083 0.652 10 0 BCAERN OC[C@@H](O)CSc1ncc(F)cn1 ZINC000158647140 183113108 /nfs/dbraw/zinc/11/31/08/183113108.db2.gz HGDOOEVFBZPBDY-ZCFIWIBFSA-N 0 0 204.226 0.061 10 0 BCAERN OC[C@@H](O)CSCCc1cccnc1 ZINC000086660955 183113412 /nfs/dbraw/zinc/11/34/12/183113412.db2.gz BYZMAALKAOJJTE-SNVBAGLBSA-N 0 0 213.302 0.711 10 0 BCAERN OCNC(=S)c1cncc(Cl)n1 ZINC000196482536 183103362 /nfs/dbraw/zinc/10/33/62/183103362.db2.gz ADHIJKLEWVGNGG-UHFFFAOYSA-N 0 0 203.654 0.345 10 0 BCAERN CCCC[C@H](O)[C@@H]1CC(=O)CC(=O)O1 ZINC000090416689 169012907 /nfs/dbraw/zinc/01/29/07/169012907.db2.gz LMZJGHLGFXUZOF-IUCAKERBSA-N 0 0 200.234 0.812 10 0 BCAERN OC[C@@H]1CCN(c2nccc(Cl)n2)C1 ZINC000095078646 183123799 /nfs/dbraw/zinc/12/37/99/183123799.db2.gz JCNHMRRIOHSYAM-SSDOTTSWSA-N 0 0 213.668 0.949 10 0 BCAERN OC[C@H](O)CNc1ccc(F)c(F)c1 ZINC000041579786 183144303 /nfs/dbraw/zinc/14/43/03/183144303.db2.gz HNGHEFUGDHIZCZ-SSDOTTSWSA-N 0 0 203.188 0.730 10 0 BCAERN CCCC[P@@](=O)([O-])C[C@@](C)(O)C[NH3+] ZINC000013890340 169015872 /nfs/dbraw/zinc/01/58/72/169015872.db2.gz ZLMXUPUEJBWVFB-QMMMGPOBSA-N 0 0 209.226 0.767 10 0 BCAERN O[C@@H]1CCCN(c2nc3cccnc3[nH]2)C1 ZINC000095077678 183193279 /nfs/dbraw/zinc/19/32/79/183193279.db2.gz AKUFCGQXCSHANA-MRVPVSSYSA-N 0 0 218.260 0.919 10 0 BCAERN O[C@@H]1c2ccccc2OC[C@H]1N1CCOCC1 ZINC000044115528 183214351 /nfs/dbraw/zinc/21/43/51/183214351.db2.gz ZQWCSLURBJEZNM-DGCLKSJQSA-N 0 0 235.283 0.813 10 0 BCAERN CCCN(CC1CC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110349302 169135441 /nfs/dbraw/zinc/13/54/41/169135441.db2.gz INQBEIWNEKFQKG-JTQLQIEISA-N 0 0 224.304 0.771 10 0 BCAERN CCCN(CCC)C(=O)[C@H]1CNC(=O)C1 ZINC000110349532 169144764 /nfs/dbraw/zinc/14/47/64/169144764.db2.gz QFIFXVAEDDSVLG-SECBINFHSA-N 0 0 212.293 0.771 10 0 BCAERN CCCN1C(=O)C[C@@H](NCc2cn[nH]c2)C1=O ZINC000038006457 169184407 /nfs/dbraw/zinc/18/44/07/169184407.db2.gz FGILQJDNGMGPRJ-SECBINFHSA-N 0 0 236.275 0.037 10 0 BCAERN CCC[NH+]1CCC(NC(=O)/C=C/C(=O)[O-])CC1 ZINC000037792330 169187097 /nfs/dbraw/zinc/18/70/97/169187097.db2.gz FVVKZYYKVFAIQV-ONEGZZNKSA-N 0 0 240.303 0.618 10 0 BCAERN c1nc(CNCc2cccc3c2OCCO3)n[nH]1 ZINC000037919659 183352157 /nfs/dbraw/zinc/35/21/57/183352157.db2.gz IZWOLJJAZOXPML-UHFFFAOYSA-N 0 0 246.270 0.866 10 0 BCAERN CCCNC(=O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000078821485 169222227 /nfs/dbraw/zinc/22/22/27/169222227.db2.gz UOVAHZHQDSQYDE-NXEZZACHSA-N 0 0 214.309 0.622 10 0 BCAERN CCC[NH2+]C1(C(=O)[O-])CCN(C)CC1 ZINC000037182409 169254264 /nfs/dbraw/zinc/25/42/64/169254264.db2.gz YBESDYXWMPBQOU-UHFFFAOYSA-N 0 0 200.282 0.535 10 0 BCAERN c1cc2c(cc1CNC1COC1)OCCO2 ZINC000075149023 183368413 /nfs/dbraw/zinc/36/84/13/183368413.db2.gz SAQRDYOSDFKKGY-UHFFFAOYSA-N 0 0 221.256 0.946 10 0 BCAERN CCCNC(=O)N(C)Cc1cnn(C)c1 ZINC000049266176 169234628 /nfs/dbraw/zinc/23/46/28/169234628.db2.gz ORNGYSUKWZHQQQ-UHFFFAOYSA-N 0 0 210.281 0.972 10 0 BCAERN CCCNC(=O)[C@H]1CCCN1C(=O)C1CC1 ZINC000069532451 169249095 /nfs/dbraw/zinc/24/90/95/169249095.db2.gz FJIPZLSWZIGUGK-SNVBAGLBSA-N 0 0 224.304 0.914 10 0 BCAERN CCCNC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170239993 169249739 /nfs/dbraw/zinc/24/97/39/169249739.db2.gz BQVXJEAIPFZWSP-ZETCQYMHSA-N 0 0 208.265 0.436 10 0 BCAERN CCC[NH2+][C@H](CN(CC)CCOCC)C(=O)[O-] ZINC000104202948 169288774 /nfs/dbraw/zinc/28/87/74/169288774.db2.gz VEWWWVXXVPXGII-LLVKDONJSA-N 0 0 246.351 0.798 10 0 BCAERN CCC[NH2+][C@H](CCN1CCO[C@H](C)C1)C(=O)[O-] ZINC000062441353 169288946 /nfs/dbraw/zinc/28/89/46/169288946.db2.gz FSROLCDQIQELDA-GHMZBOCLSA-N 0 0 244.335 0.550 10 0 BCAERN CCC[NH2+][C@@H](CN1CCCCC1)C(=O)[O-] ZINC000045378126 169279157 /nfs/dbraw/zinc/27/91/57/169279157.db2.gz WVIVVGGJARWRPL-JTQLQIEISA-N 0 0 214.309 0.925 10 0 BCAERN CCCOCC(=O)N[C@H]1CCCn2ncnc21 ZINC000177540326 169306905 /nfs/dbraw/zinc/30/69/05/169306905.db2.gz UKUWCKXMCPPGKY-VIFPVBQESA-N 0 0 238.291 0.656 10 0 BCAERN CCCNc1ncccc1CN1C(=O)CNC1=O ZINC000052732178 169296753 /nfs/dbraw/zinc/29/67/53/169296753.db2.gz LKLBUKVZHNMGCD-UHFFFAOYSA-N 0 0 248.286 0.955 10 0 BCAERN c1nnc([C@@H]2COCCN2)n1Cc1ccccc1 ZINC000076136965 183414348 /nfs/dbraw/zinc/41/43/48/183414348.db2.gz LGHHSIFNNCGIFS-LBPRGKRZSA-N 0 0 244.298 0.987 10 0 BCAERN CCCOc1nc(N(C)CC(N)=O)ccc1N ZINC000037268667 169328301 /nfs/dbraw/zinc/32/83/01/169328301.db2.gz BGMGHPYGUXDYIT-UHFFFAOYSA-N 0 0 238.291 0.374 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@H](O)[C@@H]1C ZINC000306994296 169331052 /nfs/dbraw/zinc/33/10/52/169331052.db2.gz NEMYXPNWECAVGO-IUCAKERBSA-N 0 0 221.322 0.571 10 0 BCAERN CCCS(=O)(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000307458818 169331764 /nfs/dbraw/zinc/33/17/64/169331764.db2.gz GWBQETMIKWDMJL-RKDXNWHRSA-N 0 0 221.322 0.429 10 0 BCAERN CCCS(=O)(=O)c1ncccc1N ZINC000019424359 169334888 /nfs/dbraw/zinc/33/48/88/169334888.db2.gz PNHLVCCUXNZRNU-UHFFFAOYSA-N 0 0 200.263 0.848 10 0 BCAERN CCCS(=O)(=O)c1ncc(N)cn1 ZINC000040455750 169335368 /nfs/dbraw/zinc/33/53/68/169335368.db2.gz PXLGWWKHDWSQPA-UHFFFAOYSA-N 0 0 201.251 0.243 10 0 BCAERN CCC[C@@H](C)NC(=O)[C@@H](C)NCC(=O)OC ZINC000034939923 169368215 /nfs/dbraw/zinc/36/82/15/169368215.db2.gz OEFNPVJNELPFBF-RKDXNWHRSA-N 0 0 230.308 0.442 10 0 BCAERN CCC[C@@H](C)N(C)C(=O)c1nonc1N ZINC000049835152 169363585 /nfs/dbraw/zinc/36/35/85/169363585.db2.gz WPRSJPYHFUGUGX-ZCFIWIBFSA-N 0 0 212.253 0.912 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@H](CCC)c1nnn[n-]1 ZINC000236998832 169391654 /nfs/dbraw/zinc/39/16/54/169391654.db2.gz HXEMGKOUIGWWLG-HTQZYQBOSA-N 0 0 240.311 0.285 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ccc(Cl)nc1 ZINC000179184479 134318209 /nfs/dbraw/zinc/31/82/09/134318209.db2.gz KVIZCQNUMPHCDF-ZJUUUORDSA-N 0 0 242.706 0.663 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)Nc1cncc(C(=O)[O-])c1 ZINC000062947156 169391980 /nfs/dbraw/zinc/39/19/80/169391980.db2.gz NJWXRARGCWFBFW-SECBINFHSA-N 0 0 237.259 0.846 10 0 BCAERN CCC[C@@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000036830892 169393701 /nfs/dbraw/zinc/39/37/01/169393701.db2.gz HAPSZCUTPQDHLP-RXMQYKEDSA-N 0 0 208.225 0.655 10 0 BCAERN CCC[C@@H]([NH2+]CCC(=O)N(C)C)C(=O)[O-] ZINC000037898249 169399402 /nfs/dbraw/zinc/39/94/02/169399402.db2.gz BIWJOKPXXTUKAP-MRVPVSSYSA-N 0 0 216.281 0.308 10 0 BCAERN CCC[C@@H](O)CNC(=O)c1oncc1C ZINC000131488696 169408509 /nfs/dbraw/zinc/40/85/09/169408509.db2.gz RNDOVDJPALPSKO-MRVPVSSYSA-N 0 0 212.249 0.874 10 0 BCAERN COC[C@H](C)C(=O)NCC1(OC)CCC1 ZINC000181981817 134340915 /nfs/dbraw/zinc/34/09/15/134340915.db2.gz HPQPZUBHSVSNKY-VIFPVBQESA-N 0 0 215.293 0.954 10 0 BCAERN CCNC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000223664608 134340918 /nfs/dbraw/zinc/34/09/18/134340918.db2.gz YUXNHDLCJCVSOW-BDAKNGLRSA-N 0 0 200.282 0.857 10 0 BCAERN CCC[C@H](N)C(=O)/N=c1/sccn1C ZINC000236964815 169500047 /nfs/dbraw/zinc/50/00/47/169500047.db2.gz AUAFJZAGNIEAQU-MCTJWZARSA-N 0 0 213.306 0.641 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CC[C@H](C)O1)C(N)=O ZINC000309298663 169507392 /nfs/dbraw/zinc/50/73/92/169507392.db2.gz LLQWQQFDGHQFJH-XHNCKOQMSA-N 0 0 228.292 0.324 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC(=O)NC1=O ZINC000034146006 166666233 /nfs/dbraw/zinc/66/62/33/166666233.db2.gz ADNLCKRUARJETQ-RXMQYKEDSA-N 0 0 214.221 0.767 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@@H](CO)OC[C@@H]1C ZINC000226721078 259617448 /nfs/dbraw/zinc/61/74/48/259617448.db2.gz OFLXULGNUKSWBF-RCWTZXSCSA-N 0 0 243.303 0.020 10 0 BCAERN CC(C)(C)OC(=O)[C@]1(C(=O)[O-])C=C[C@@H]([NH3+])C1 ZINC000098091056 166674288 /nfs/dbraw/zinc/67/42/88/166674288.db2.gz FUFMPWOJSGKDTH-RDDDGLTNSA-N 0 0 227.260 0.686 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)SC[C@H](O)CO ZINC000086660368 535462623 /nfs/dbraw/zinc/46/26/23/535462623.db2.gz IFRZMYCIHCBXSO-RKDXNWHRSA-N 0 0 235.349 0.330 10 0 BCAERN CCCc1nnc(NC[C@H](O)COC)s1 ZINC000301690094 169598503 /nfs/dbraw/zinc/59/85/03/169598503.db2.gz XDHPZCJESFWGNL-ZETCQYMHSA-N 0 0 231.321 0.910 10 0 BCAERN C[C@@H](c1ccco1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194794558 259627894 /nfs/dbraw/zinc/62/78/94/259627894.db2.gz VBQUCFOHGXFVFD-IUCAKERBSA-N 0 0 236.271 0.935 10 0 BCAERN COC(=O)/C(=C\N(C)C)NC(=O)c1ccccc1 ZINC000000085182 383824679 /nfs/dbraw/zinc/82/46/79/383824679.db2.gz FVLTUIYGIXNEOM-PKNBQFBNSA-N 0 0 248.282 0.992 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2c[nH]cn2)C1 ZINC000066144537 383849857 /nfs/dbraw/zinc/84/98/57/383849857.db2.gz BTPNYJVBUHOZHE-MRVPVSSYSA-N 0 0 237.259 0.435 10 0 BCAERN O=C(c1ccc(F)cn1)N1C[C@@H](F)C[C@H]1CO ZINC000334277685 383850508 /nfs/dbraw/zinc/85/05/08/383850508.db2.gz SXGDYWQFIMCAPV-IUCAKERBSA-N 0 0 242.225 0.766 10 0 BCAERN O=C(N1C[C@H]2CC(=O)C[C@@H]2C1)C(F)(F)F ZINC000066348107 383860095 /nfs/dbraw/zinc/86/00/95/383860095.db2.gz ISBFCMOGUHRWRM-PHDIDXHHSA-N 0 0 221.178 0.986 10 0 BCAERN CC(C)(CO)NS(=O)(=O)c1cccnc1 ZINC000035610473 383861881 /nfs/dbraw/zinc/86/18/81/383861881.db2.gz QWNFSTCKGGOQQJ-UHFFFAOYSA-N 0 0 230.289 0.131 10 0 BCAERN CC(C)[C@H]1CCN(C(=O)[C@@H]2C[NH2+]CCOC2)C1 ZINC000643733764 383868959 /nfs/dbraw/zinc/86/89/59/383868959.db2.gz LREMFKONJMCXIY-NWDGAFQWSA-N 0 0 240.347 0.727 10 0 BCAERN CC(C)C(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111085298 383830819 /nfs/dbraw/zinc/83/08/19/383830819.db2.gz BHUXRRWKVXJUBR-NSHDSACASA-N 0 0 237.303 0.767 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)c1ccc[nH]c1=O ZINC000296141011 383934666 /nfs/dbraw/zinc/93/46/66/383934666.db2.gz RQYVWUJGLHBPSR-WCBMZHEXSA-N 0 0 236.271 0.773 10 0 BCAERN CC1(C)CN(C(=O)Cn2cc(N)cn2)CCO1 ZINC000036231765 383889345 /nfs/dbraw/zinc/88/93/45/383889345.db2.gz DPUMYMFDAXFQHA-UHFFFAOYSA-N 0 0 238.291 0.103 10 0 BCAERN O=C(c1ccc[nH]1)N1C[C@@H](F)C[C@H]1CO ZINC000334443021 383897094 /nfs/dbraw/zinc/89/70/94/383897094.db2.gz APMJAZHCZCNNIV-YUMQZZPRSA-N 0 0 212.224 0.560 10 0 BCAERN C[C@H]1CN=C(C(=O)Nc2cccc(O)c2)N1 ZINC000256029906 383900615 /nfs/dbraw/zinc/90/06/15/383900615.db2.gz FMGUCEDVLYONPW-ZETCQYMHSA-N 0 0 219.244 0.721 10 0 BCAERN O=C(Nc1ccccc1O)C1=NCCN1 ZINC000256030861 383902690 /nfs/dbraw/zinc/90/26/90/383902690.db2.gz TYTWIBNHLPNIAZ-UHFFFAOYSA-N 0 0 205.217 0.332 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H]1CCc2ccccc2[C@H]1O ZINC000089630008 383981034 /nfs/dbraw/zinc/98/10/34/383981034.db2.gz FTNDQAPFRVRLGU-GMTAPVOTSA-N 0 0 221.256 0.694 10 0 BCAERN [NH3+][C@@H]1CCN(Cc2ccc(C(=O)[O-])o2)C1 ZINC000050241941 383985784 /nfs/dbraw/zinc/98/57/84/383985784.db2.gz IVEIYRFLVAEWQI-SSDOTTSWSA-N 0 0 210.233 0.511 10 0 BCAERN O=C(CC(F)(F)F)N[C@@H]1CCc2ncnn2C1 ZINC000112661636 383939021 /nfs/dbraw/zinc/93/90/21/383939021.db2.gz CFSKELXUTJEUCS-ZCFIWIBFSA-N 0 0 248.208 0.662 10 0 BCAERN CN1CCN(c2cccc3nc(C=O)cn32)CC1 ZINC000089201605 383944679 /nfs/dbraw/zinc/94/46/79/383944679.db2.gz ICFHDYFCVQPVHM-UHFFFAOYSA-N 0 0 244.298 0.899 10 0 BCAERN CC(C)(C)c1n[nH]c2c1nc(N)[nH]c2=O ZINC000089212185 383949902 /nfs/dbraw/zinc/94/99/02/383949902.db2.gz XJSCLSYDNYPBBD-UHFFFAOYSA-N 0 0 207.237 0.526 10 0 BCAERN COc1cc(C(N)=O)c(C#N)cc1[N+](=O)[O-] ZINC000575649403 383969123 /nfs/dbraw/zinc/96/91/23/383969123.db2.gz RKMGBBVYRWRDJS-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CCN(CC)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000113298899 383976673 /nfs/dbraw/zinc/97/66/73/383976673.db2.gz WGXJUPFCTWXWFD-SECBINFHSA-N 0 0 237.307 0.644 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)COC(C)C)C1 ZINC000345466729 384019075 /nfs/dbraw/zinc/01/90/75/384019075.db2.gz GRWDMGWIYGKNKJ-NXEZZACHSA-N 0 0 231.292 0.020 10 0 BCAERN CS[C@@H](CO)[C@H](C)NC(=O)[C@H]1CCCO1 ZINC000229824686 259643471 /nfs/dbraw/zinc/64/34/71/259643471.db2.gz AOPJKCYVUWSPMU-YIZRAAEISA-N 0 0 233.333 0.394 10 0 BCAERN Cn1cnnc1CNC1N=NC(=S)S1 ZINC000050420274 384031360 /nfs/dbraw/zinc/03/13/60/384031360.db2.gz RZDFYTHGDVJOKF-UHFFFAOYSA-N 0 0 228.306 0.567 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)CCCSC)C1 ZINC000345493417 384061819 /nfs/dbraw/zinc/06/18/19/384061819.db2.gz RMKAXSNPIJGYCZ-ZJUUUORDSA-N 0 0 247.360 0.738 10 0 BCAERN COC(=O)c1ccc2c(c1)nc(C)n2N ZINC000039086904 384100800 /nfs/dbraw/zinc/10/08/00/384100800.db2.gz LGSSUJWAMJGVSV-UHFFFAOYSA-N 0 0 205.217 0.845 10 0 BCAERN CCc1ccc2ncc(CC(N)=O)n2c1 ZINC000039100873 384102900 /nfs/dbraw/zinc/10/29/00/384102900.db2.gz LJLSOYXGHSSCHH-UHFFFAOYSA-N 0 0 203.245 0.925 10 0 BCAERN C[C@@H]1NCN(NCCO)c2cc(N)sc21 ZINC000039110923 384106981 /nfs/dbraw/zinc/10/69/81/384106981.db2.gz IMMIXXUCDHRPHI-LURJTMIESA-N 0 0 228.321 0.255 10 0 BCAERN COC(=O)[C@H]1NCCC[C@@H]1c1c[nH]cn1 ZINC000039224271 384111655 /nfs/dbraw/zinc/11/16/55/384111655.db2.gz SFLZHJMUTAPRND-APPZFPTMSA-N 0 0 209.249 0.418 10 0 BCAERN CC1(C)Cc2[nH]c(=O)c(C(N)=O)cc2[C@H](O)C1 ZINC000072416508 384117106 /nfs/dbraw/zinc/11/71/06/384117106.db2.gz YBKYJXLTZNDCJA-SECBINFHSA-N 0 0 236.271 0.480 10 0 BCAERN CN(C)C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000082276065 384093018 /nfs/dbraw/zinc/09/30/18/384093018.db2.gz FJGGFCPINZVNKZ-JTQLQIEISA-N 0 0 227.308 0.075 10 0 BCAERN CCONC(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116414192 384135097 /nfs/dbraw/zinc/13/50/97/384135097.db2.gz NEYGLBLUJONULI-SECBINFHSA-N 0 0 238.291 0.871 10 0 BCAERN Nc1nc(N2CCCC2)[nH]c(=O)c1N=O ZINC000072417122 384136331 /nfs/dbraw/zinc/13/63/31/384136331.db2.gz LFYFLGFJZXGRPK-UHFFFAOYSA-N 0 0 209.209 0.763 10 0 BCAERN O=c1[nH]c(N2CCCC2)nc2[nH]cnc21 ZINC000072417119 384136451 /nfs/dbraw/zinc/13/64/51/384136451.db2.gz BDRKEFXQNFLAKI-UHFFFAOYSA-N 0 0 205.221 0.246 10 0 BCAERN COC(=O)C=C1N=C(Nc2ccccc2)NC1=O ZINC000005526106 384119101 /nfs/dbraw/zinc/11/91/01/384119101.db2.gz FJCSZXSXTPRUSA-CLFYSBASSA-N 0 0 245.238 0.641 10 0 BCAERN CC[C@@H](C(=O)OC(C)(C)C)[C@H]([NH3+])C(=O)[O-] ZINC000091365421 384122710 /nfs/dbraw/zinc/12/27/10/384122710.db2.gz XCCRKALFCAEKLZ-RQJHMYQMSA-N 0 0 217.265 0.766 10 0 BCAERN Cc1n[nH]c(=S)n1CC(=O)N(C)C ZINC000005748764 384128087 /nfs/dbraw/zinc/12/80/87/384128087.db2.gz ORHLPOKMYPKCOT-UHFFFAOYSA-N 0 0 200.267 0.337 10 0 BCAERN Cc1cn(C)nc1C(=O)NC[C@H]1CCCO1 ZINC000082302513 384128815 /nfs/dbraw/zinc/12/88/15/384128815.db2.gz QUJPRKDGOVLBLV-SECBINFHSA-N 0 0 223.276 0.637 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CCC2CC2)C1 ZINC000345505305 384154549 /nfs/dbraw/zinc/15/45/49/384154549.db2.gz LGKODNBNTXTSJV-GHMZBOCLSA-N 0 0 227.304 0.785 10 0 BCAERN CCC(CC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000074773172 384141922 /nfs/dbraw/zinc/14/19/22/384141922.db2.gz LHYFTQKDWWGEQR-LLVKDONJSA-N 0 0 228.336 0.869 10 0 BCAERN CCCCC(=O)NC[C@@H]1CN(C)CCO1 ZINC000074773142 384143915 /nfs/dbraw/zinc/14/39/15/384143915.db2.gz IEKAKNQGKMQSST-SNVBAGLBSA-N 0 0 214.309 0.623 10 0 BCAERN O=C(Nc1ccc(F)cc1)[C@H]1COC(=O)N1 ZINC000062635664 384184703 /nfs/dbraw/zinc/18/47/03/384184703.db2.gz AYRWMERSKIGJMG-MRVPVSSYSA-N 0 0 224.191 0.873 10 0 BCAERN C[C@H]1OC(=O)[C@H]1NC(=O)OC(C)(C)C ZINC000039091302 384204313 /nfs/dbraw/zinc/20/43/13/384204313.db2.gz ZITVZMOAHYMMJY-RITPCOANSA-N 0 0 201.222 0.825 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@@H]1CCCNC1=O ZINC000050395008 384204971 /nfs/dbraw/zinc/20/49/71/384204971.db2.gz MTZBGXFBEKZSRJ-SECBINFHSA-N 0 0 208.265 0.086 10 0 BCAERN COC(OC)c1ccnn1-c1cnccn1 ZINC000072190445 384198367 /nfs/dbraw/zinc/19/83/67/384198367.db2.gz LDSIBAGADMAXCZ-UHFFFAOYSA-N 0 0 220.232 0.954 10 0 BCAERN C/C=C\CNC(=O)[C@@]1(OCC)CCOC1 ZINC000401891658 384231456 /nfs/dbraw/zinc/23/14/56/384231456.db2.gz HRQKYXHULWQYRU-USEMIUTHSA-N 0 0 213.277 0.874 10 0 BCAERN CC(=O)N[C@@H]1CCCN(c2cccnn2)C1 ZINC000118672944 384208929 /nfs/dbraw/zinc/20/89/29/384208929.db2.gz LQEVFOVCZRVAPA-SNVBAGLBSA-N 0 0 220.276 0.582 10 0 BCAERN CC(C)[C@@H]1CCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643636978 384227097 /nfs/dbraw/zinc/22/70/97/384227097.db2.gz MFBKUZCUKKOSBC-RYUDHWBXSA-N 0 0 240.347 0.869 10 0 BCAERN C[C@H]([NH2+]C[C@@H]1CNC(=O)O1)c1cccnc1 ZINC000291627780 384261875 /nfs/dbraw/zinc/26/18/75/384261875.db2.gz AFTHWWNQVSJZQY-WCBMZHEXSA-N 0 0 221.260 0.841 10 0 BCAERN Cc1n[nH]cc1C[NH2+][C@@H]1CCC(=O)N[C@H]1C ZINC000282421257 384271997 /nfs/dbraw/zinc/27/19/97/384271997.db2.gz QUKRBCBRNZVHAI-WCBMZHEXSA-N 0 0 222.292 0.475 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CCCCO)CCOC1 ZINC000401939840 384314278 /nfs/dbraw/zinc/31/42/78/384314278.db2.gz RHZMOEDENWPYBS-LBPRGKRZSA-N 0 0 245.319 0.413 10 0 BCAERN O=C1N[C@@H](c2cccs2)N2CCOC[C@H]12 ZINC000093885522 384279671 /nfs/dbraw/zinc/27/96/71/384279671.db2.gz TZOSBRGIKKQVRR-VXNVDRBHSA-N 0 0 224.285 0.577 10 0 BCAERN [NH3+][C@H](COS(=O)(=O)[O-])c1ccccc1 ZINC000097758243 384280948 /nfs/dbraw/zinc/28/09/48/384280948.db2.gz UJGATAFGNKAZLD-MRVPVSSYSA-N 0 0 217.246 0.506 10 0 BCAERN Clc1ncc(Br)c2nnnn21 ZINC000097758540 384283002 /nfs/dbraw/zinc/28/30/02/384283002.db2.gz BAJGDJYJFZZUON-UHFFFAOYSA-N 0 0 234.444 0.935 10 0 BCAERN COC(=O)[C@@H]1C[C@@H](O)[C@H](CC(C)C)N1 ZINC000097758778 384284318 /nfs/dbraw/zinc/28/43/18/384284318.db2.gz WBWDQRDZZVPXQD-XHNCKOQMSA-N 0 0 201.266 0.297 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000097015678 384284309 /nfs/dbraw/zinc/28/43/09/384284309.db2.gz LYYSFUAXTNGMOX-SNVBAGLBSA-N 0 0 242.300 0.494 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)CCCCO)C1 ZINC000401949587 384321571 /nfs/dbraw/zinc/32/15/71/384321571.db2.gz KVXVTXIZFDZJMU-UWVGGRQHSA-N 0 0 215.293 0.378 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000134265755 384343998 /nfs/dbraw/zinc/34/39/98/384343998.db2.gz GHDFJRFEKQXNAC-VXNVDRBHSA-N 0 0 222.244 0.694 10 0 BCAERN c1cnc2[nH]c(N3CC[NH2+]CC3)nc2c1 ZINC000075951373 384347581 /nfs/dbraw/zinc/34/75/81/384347581.db2.gz KHMRJZCFMQIOKU-UHFFFAOYSA-N 0 0 203.249 0.368 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCc1cccc(C(N)=O)c1 ZINC000075981683 384350759 /nfs/dbraw/zinc/35/07/59/384350759.db2.gz OKQHKZFQMQYVCP-KCJUWKMLSA-N 0 0 247.298 0.993 10 0 BCAERN COc1nccnc1CN1CCCC[C@@H]1CO ZINC000095076469 384353880 /nfs/dbraw/zinc/35/38/80/384353880.db2.gz AXKRWEQJCFVOTC-SNVBAGLBSA-N 0 0 237.303 0.832 10 0 BCAERN O=C(CN1CCC[C@H](CO)C1)c1cnccn1 ZINC000095078581 384355344 /nfs/dbraw/zinc/35/53/44/384355344.db2.gz IWYUHKRAAZJNSM-JTQLQIEISA-N 0 0 235.287 0.364 10 0 BCAERN O=C([O-])[C@H]1CN(Cc2cncs2)CC[NH2+]1 ZINC000095078097 384355712 /nfs/dbraw/zinc/35/57/12/384355712.db2.gz AVWFICPEHPCXGQ-MRVPVSSYSA-N 0 0 227.289 0.002 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)c2ncccc2N)C1 ZINC000401973923 384357387 /nfs/dbraw/zinc/35/73/87/384357387.db2.gz DPLOSPKLYMXLDJ-DTWKUNHWSA-N 0 0 235.287 0.507 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1C[NH2+]CCOC1)C1CC1 ZINC000643658062 384374301 /nfs/dbraw/zinc/37/43/01/384374301.db2.gz ODFRBHXBNBEGRZ-ONGXEEELSA-N 0 0 226.320 0.385 10 0 BCAERN CC(C)n1ccnc1CS(N)(=O)=O ZINC000095088217 384361106 /nfs/dbraw/zinc/36/11/06/384361106.db2.gz ORSSWTLKWHPHLZ-UHFFFAOYSA-N 0 0 203.267 0.253 10 0 BCAERN CCO[C@@H]1C[NH2+]C[C@@H](CCC(=O)[O-])C1 ZINC000095347926 384369304 /nfs/dbraw/zinc/36/93/04/384369304.db2.gz YLRPSXABHRJJHI-IUCAKERBSA-N 0 0 201.266 0.866 10 0 BCAERN NS(=O)(=O)c1cc(Cl)cc2c1OCC2 ZINC000095348168 384371520 /nfs/dbraw/zinc/37/15/20/384371520.db2.gz PLUKZPYEJUXQAE-UHFFFAOYSA-N 0 0 233.676 0.922 10 0 BCAERN CN[C@H](CC[C@H]([NH3+])C(=O)[O-])C(F)(F)F ZINC000012506625 384323516 /nfs/dbraw/zinc/32/35/16/384323516.db2.gz VFVDDEWOIORIBQ-CRCLSJGQSA-N 0 0 214.187 0.329 10 0 BCAERN Cc1nc(N)nc(NCC[C@@H]2CCCO2)n1 ZINC000304480118 384324966 /nfs/dbraw/zinc/32/49/66/384324966.db2.gz OIQDOCJWUJHECE-QMMMGPOBSA-N 0 0 223.280 0.743 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000075516241 384326983 /nfs/dbraw/zinc/32/69/83/384326983.db2.gz YBYCBAIJNOPZEN-MUWHJKNJSA-N 0 0 231.255 0.994 10 0 BCAERN Cc1nccc(N(C)CC2CC(O)C2)n1 ZINC000084453530 384398054 /nfs/dbraw/zinc/39/80/54/384398054.db2.gz SHFIFWOBNFOYHG-UHFFFAOYSA-N 0 0 207.277 0.992 10 0 BCAERN NC(=O)[C@H]1CCCN(c2cccnc2)C1 ZINC000095830331 384399994 /nfs/dbraw/zinc/39/99/94/384399994.db2.gz ZRBPSNDIJPFNEH-VIFPVBQESA-N 0 0 205.261 0.783 10 0 BCAERN NC(=O)[C@@H]1CCCCN1c1cccnc1 ZINC000095830334 384400457 /nfs/dbraw/zinc/40/04/57/384400457.db2.gz XJLQRDNXPQAOJS-JTQLQIEISA-N 0 0 205.261 0.926 10 0 BCAERN COc1nc(Br)ccc1C(N)=O ZINC000095830465 384400773 /nfs/dbraw/zinc/40/07/73/384400773.db2.gz AEWWBKBRONIXSX-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN CCOC(=O)[C@@H](C)CNC(=O)[C@H](C)COC ZINC000175185969 384408330 /nfs/dbraw/zinc/40/83/30/384408330.db2.gz JFCGSVAWSQDERR-DTWKUNHWSA-N 0 0 231.292 0.584 10 0 BCAERN O=C1NCCN[C@@H]1Cc1ccc2ccccc2n1 ZINC000095923070 384411058 /nfs/dbraw/zinc/41/10/58/384411058.db2.gz IIXIJZFQELNKSE-CYBMUJFWSA-N 0 0 241.294 0.865 10 0 BCAERN COC(=O)[C@H](C)c1nc(OC)cc(OC)n1 ZINC000095936152 384414469 /nfs/dbraw/zinc/41/44/69/384414469.db2.gz VMBCPFVAQGLPDL-ZCFIWIBFSA-N 0 0 226.232 0.770 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]2[C@H](N1)[C@H]2C(F)(F)F ZINC000095939030 384416760 /nfs/dbraw/zinc/41/67/60/384416760.db2.gz LIRVRIJXYGMRMG-BXKVDMCESA-N 0 0 209.167 0.698 10 0 BCAERN OC[C@@H]1CN(c2ccnc(Cl)c2)CCO1 ZINC000229736007 384417894 /nfs/dbraw/zinc/41/78/94/384417894.db2.gz GRHYOQZXWXNCHH-VIFPVBQESA-N 0 0 228.679 0.933 10 0 BCAERN CNC(=O)c1ccc(NCC2CC(O)C2)nn1 ZINC000095012264 384420357 /nfs/dbraw/zinc/42/03/57/384420357.db2.gz OIWIEYJEUGISJV-UHFFFAOYSA-N 0 0 236.275 0.019 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1C[NH2+]CCOC1)C1CC1 ZINC000643658061 384375311 /nfs/dbraw/zinc/37/53/11/384375311.db2.gz ODFRBHXBNBEGRZ-MWLCHTKSSA-N 0 0 226.320 0.385 10 0 BCAERN OC[C@H]1CN(c2cnc3c(n2)CCCC3)CCO1 ZINC000310981572 384383815 /nfs/dbraw/zinc/38/38/15/384383815.db2.gz TZEKMNURSZJNFL-SNVBAGLBSA-N 0 0 249.314 0.553 10 0 BCAERN Cc1csc(=O)n1Cc1nnsc1N ZINC000050829445 384447528 /nfs/dbraw/zinc/44/75/28/384447528.db2.gz ZAJPJXPKJPVUQA-UHFFFAOYSA-N 0 0 228.302 0.700 10 0 BCAERN CC(C)(C)OC(=O)[C@@]1(C(=O)[O-])CCC[C@@H]1[NH3+] ZINC000078062592 384428749 /nfs/dbraw/zinc/42/87/49/384428749.db2.gz NZBULEMJQQIFQG-CPCISQLKSA-N 0 0 229.276 0.910 10 0 BCAERN C[C@H](CO)N(C)S(=O)(=O)CC(F)(F)F ZINC000338419131 384436796 /nfs/dbraw/zinc/43/67/96/384436796.db2.gz CAIWBWXBEYEBPX-RXMQYKEDSA-N 0 0 235.227 0.191 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccco1 ZINC000049498316 384505402 /nfs/dbraw/zinc/50/54/02/384505402.db2.gz WZIWYCRXWNQCBL-ZETCQYMHSA-N 0 0 208.217 0.288 10 0 BCAERN CO[C@@]1(C(=O)N2CC=C(C)CC2)CCOC1 ZINC000335720327 384491271 /nfs/dbraw/zinc/49/12/71/384491271.db2.gz AGCJAGUXWVXTIT-LBPRGKRZSA-N 0 0 225.288 0.971 10 0 BCAERN O=C(C1CC(=O)C1)N1CCC[C@@H](n2cncn2)C1 ZINC000136959019 384515944 /nfs/dbraw/zinc/51/59/44/384515944.db2.gz TZKYVEARXXSUJE-SNVBAGLBSA-N 0 0 248.286 0.421 10 0 BCAERN CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000334687462 384532067 /nfs/dbraw/zinc/53/20/67/384532067.db2.gz CTWOMGJOOVLFRW-UWVGGRQHSA-N 0 0 235.349 0.675 10 0 BCAERN CCOC(=O)[C@H]1CCCCN(C(N)=O)C1 ZINC000261009197 384545997 /nfs/dbraw/zinc/54/59/97/384545997.db2.gz VTDWGPBYEFKARE-QMMMGPOBSA-N 0 0 214.265 0.730 10 0 BCAERN Cc1ccc(NC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000123274956 384547653 /nfs/dbraw/zinc/54/76/53/384547653.db2.gz HSUQBIYETIWGTP-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN CNC(=O)N(C)[C@H]1CCCN(c2cccnn2)C1 ZINC000172431938 384587554 /nfs/dbraw/zinc/58/75/54/384587554.db2.gz HDBRLLXNESGDMT-JTQLQIEISA-N 0 0 249.318 0.717 10 0 BCAERN COC[C@H]1NC(=O)N(c2cccc(N)c2)C1=O ZINC000098210047 384604773 /nfs/dbraw/zinc/60/47/73/384604773.db2.gz ZWPLZHVXDZVGHZ-SECBINFHSA-N 0 0 235.243 0.340 10 0 BCAERN C[C@H](Nc1nccc(CO)n1)[C@@H]1CCCO1 ZINC000309796537 384614499 /nfs/dbraw/zinc/61/44/99/384614499.db2.gz QGKLNIMKXPJVIT-WPRPVWTQSA-N 0 0 223.276 0.948 10 0 BCAERN O=c1c2c([n-]n1-c1ccccc1)C[NH2+]CC2 ZINC000100073584 384614884 /nfs/dbraw/zinc/61/48/84/384614884.db2.gz CXSJTBAKSSSZJL-UHFFFAOYSA-N 0 0 215.256 0.811 10 0 BCAERN CC(=O)NC1CN(C(=O)c2cc(C(C)=O)c[nH]2)C1 ZINC000189250827 384633230 /nfs/dbraw/zinc/63/32/30/384633230.db2.gz VYBUBONITHURMP-UHFFFAOYSA-N 0 0 249.270 0.178 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H](O)C(C)(C)C)CCOC1 ZINC000356360290 384633137 /nfs/dbraw/zinc/63/31/37/384633137.db2.gz RFFBAVNQFXZLMT-CABZTGNLSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@@]1(C(=O)NCC(C)(C)CCO)CCOC1 ZINC000356321160 384621016 /nfs/dbraw/zinc/62/10/16/384621016.db2.gz JQYOYRUNBMCHQO-LBPRGKRZSA-N 0 0 245.319 0.317 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](CCO)C(C)C)CCOC1 ZINC000356319474 384623779 /nfs/dbraw/zinc/62/37/79/384623779.db2.gz FVSJMOXWBHWZEJ-CMPLNLGQSA-N 0 0 245.319 0.315 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@H](O)C1 ZINC000103429952 384625186 /nfs/dbraw/zinc/62/51/86/384625186.db2.gz WGWCBCCVGJPLEH-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN O=S(=O)(NCC1CC(O)C1)c1cccnc1 ZINC000084448472 384628492 /nfs/dbraw/zinc/62/84/92/384628492.db2.gz OIBWQURQFPKANI-UHFFFAOYSA-N 0 0 242.300 0.131 10 0 BCAERN Cn1cccc1C(=O)CSC[C@H](O)CO ZINC000086661029 384671753 /nfs/dbraw/zinc/67/17/53/384671753.db2.gz VCKLOIIPGIUKKE-MRVPVSSYSA-N 0 0 229.301 0.294 10 0 BCAERN Nc1nc(Cl)cc(SC[C@@H](O)CO)n1 ZINC000086700125 384673524 /nfs/dbraw/zinc/67/35/24/384673524.db2.gz MKESTIOCLCSGQZ-BYPYZUCNSA-N 0 0 235.696 0.158 10 0 BCAERN Cn1[nH]c(=O)c2cccc(Cl)c2c1=O ZINC000169350348 384674982 /nfs/dbraw/zinc/67/49/82/384674982.db2.gz FOIIGRCQNWDFST-UHFFFAOYSA-N 0 0 210.620 0.880 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CCCC[C@H]2O)CCOC1 ZINC000356396579 384637426 /nfs/dbraw/zinc/63/74/26/384637426.db2.gz OZKDYRUHSSQQRO-HOSYDEDBSA-N 0 0 243.303 0.212 10 0 BCAERN COC(=O)c1cccc([C@@H](O)C(=O)OC)c1 ZINC000082163901 384647680 /nfs/dbraw/zinc/64/76/80/384647680.db2.gz UWBLWOABFXTUQI-SECBINFHSA-N 0 0 224.212 0.680 10 0 BCAERN Cc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1 ZINC000022011064 384723804 /nfs/dbraw/zinc/72/38/04/384723804.db2.gz XTYDBYBSBXUPEO-SKDRFNHKSA-N 0 0 201.225 0.909 10 0 BCAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CCCF ZINC000643878528 384723892 /nfs/dbraw/zinc/72/38/92/384723892.db2.gz WTWPQUNZHZKIHW-JTQLQIEISA-N 0 0 219.256 0.912 10 0 BCAERN CC(C)n1ccc(CN2C[C@H](O)C[C@@H]2CO)n1 ZINC000185137555 384684932 /nfs/dbraw/zinc/68/49/32/384684932.db2.gz HVQYGTSYBGCVAY-VXGBXAGGSA-N 0 0 239.319 0.392 10 0 BCAERN CCC1(CC)CN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000309920786 384713930 /nfs/dbraw/zinc/71/39/30/384713930.db2.gz QPLKPNMQKQUFHI-SECBINFHSA-N 0 0 224.304 0.771 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)NC2CCC2)C1 ZINC000335939051 384721473 /nfs/dbraw/zinc/72/14/73/384721473.db2.gz KLSSPOWJMXDSIC-VHSXEESVSA-N 0 0 228.292 0.330 10 0 BCAERN C[C@@H](COCc1ccccc1)NS(N)(=O)=O ZINC000173793934 384722281 /nfs/dbraw/zinc/72/22/81/384722281.db2.gz YNBMIZYSWLIGTM-VIFPVBQESA-N 0 0 244.316 0.385 10 0 BCAERN CCn1ncnc1CN1C[C@@H](C)C[C@H](O)C1 ZINC000401502310 384733310 /nfs/dbraw/zinc/73/33/10/384733310.db2.gz PQNXTBWSDPBWOZ-UWVGGRQHSA-N 0 0 224.308 0.501 10 0 BCAERN C[C@H]1C[C@H](O)C[N@H+](CC(=O)NC2CCCC2)C1 ZINC000334826641 384743257 /nfs/dbraw/zinc/74/32/57/384743257.db2.gz NSUVIDZBYLGSMS-JQWIXIFHSA-N 0 0 240.347 0.748 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC[C@@H](O)C2)O1 ZINC000648156710 384748670 /nfs/dbraw/zinc/74/86/70/384748670.db2.gz XMTDWWXFBBHJOP-LMLFDSFASA-N 0 0 227.304 0.974 10 0 BCAERN Cc1ccc(N2CC[NH2+]C[C@@H]2C(=O)[O-])nc1 ZINC000084024903 384829109 /nfs/dbraw/zinc/82/91/09/384829109.db2.gz RNDVLCICPGJUOD-SECBINFHSA-N 0 0 221.260 0.253 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1C[C@H]2CC[C@@H]1O2 ZINC000087689852 384832873 /nfs/dbraw/zinc/83/28/73/384832873.db2.gz OGQOFRQRTASHKM-JEZHCXPESA-N 0 0 221.260 0.768 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1S(=O)(=O)C1CC1 ZINC000188196143 384836033 /nfs/dbraw/zinc/83/60/33/384836033.db2.gz HCPMKBROAGJEJX-SNVBAGLBSA-N 0 0 247.316 0.506 10 0 BCAERN OC[C@@H]1CN(c2ncccc2Cl)CCO1 ZINC000087416166 384791226 /nfs/dbraw/zinc/79/12/26/384791226.db2.gz BUYHJVKLTLXMHK-QMMMGPOBSA-N 0 0 228.679 0.933 10 0 BCAERN COC(=O)CN(C)C[C@H]1CCC[C@@H](O)C1 ZINC000379892939 384800735 /nfs/dbraw/zinc/80/07/35/384800735.db2.gz BFICENUNJDHIDH-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@](C)(O)CC)CCOC1 ZINC000401537335 384804698 /nfs/dbraw/zinc/80/46/98/384804698.db2.gz FSYUIGMCOQQECJ-NEPJUHHUSA-N 0 0 245.319 0.459 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](CC)CCO)CCOC1 ZINC000401537408 384808164 /nfs/dbraw/zinc/80/81/64/384808164.db2.gz FVLBBMCKHVZBEC-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1COCCN1)CC(F)F ZINC000648194008 384811874 /nfs/dbraw/zinc/81/18/74/384811874.db2.gz QCLVICQSKWTKEX-YUMQZZPRSA-N 0 0 236.262 0.382 10 0 BCAERN CCC1(C(=O)N2CCC[C@@](O)(C(N)=O)C2)CC1 ZINC000310160224 384869815 /nfs/dbraw/zinc/86/98/15/384869815.db2.gz IGLVDYIPNKXDIV-LBPRGKRZSA-N 0 0 240.303 0.015 10 0 BCAERN CCCC(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000308617913 384869906 /nfs/dbraw/zinc/86/99/06/384869906.db2.gz ROJGKFSCJBPQKJ-BDAKNGLRSA-N 0 0 201.266 0.395 10 0 BCAERN Cc1ccc(C(=O)NCC2CC(O)C2)n1C ZINC000084446930 384870690 /nfs/dbraw/zinc/87/06/90/384870690.db2.gz QELJSCHZIXIFLI-UHFFFAOYSA-N 0 0 222.288 0.834 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2C=NN[C@]2(O)C1 ZINC000105640227 384879711 /nfs/dbraw/zinc/87/97/11/384879711.db2.gz RHQNBUOAURLQOG-XCBNKYQSSA-N 0 0 227.264 0.131 10 0 BCAERN O=C1CC[C@H]2NC(=O)[C@H](Cc3ccccc3)N12 ZINC000013887743 384880124 /nfs/dbraw/zinc/88/01/24/384880124.db2.gz OBRJNCVNOYGTEH-QWRGUYRKSA-N 0 0 230.267 0.676 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)OC(C)C ZINC000127098203 384840297 /nfs/dbraw/zinc/84/02/97/384840297.db2.gz WCZLXQRQUZSJDJ-SSDOTTSWSA-N 0 0 202.254 0.646 10 0 BCAERN [NH3+]Cc1nc(COc2ccccc2F)n[nH]1 ZINC000072236534 384840929 /nfs/dbraw/zinc/84/09/29/384840929.db2.gz XIONVRHGQNKSNG-UHFFFAOYSA-N 0 0 222.223 0.982 10 0 BCAERN [NH3+]CCc1nc(-c2ccccc2O)n[nH]1 ZINC000072236538 384843155 /nfs/dbraw/zinc/84/31/55/384843155.db2.gz PCVMKBHXRGFQIM-UHFFFAOYSA-N 0 0 204.233 0.679 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccncc2)C1 ZINC000310117724 384845871 /nfs/dbraw/zinc/84/58/71/384845871.db2.gz HMXYQJVCZHHSCA-QWRGUYRKSA-N 0 0 236.271 0.303 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)C1=COCCO1 ZINC000084226381 384848815 /nfs/dbraw/zinc/84/88/15/384848815.db2.gz STFOQZTZLNBFOE-IUCAKERBSA-N 0 0 227.260 0.152 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)[C@@H]2CSCN2)CC1 ZINC000225414209 384849316 /nfs/dbraw/zinc/84/93/16/384849316.db2.gz HJCWPMDFAWIIQB-SCZZXKLOSA-N 0 0 244.360 0.268 10 0 BCAERN Cc1nnsc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000084225921 384849446 /nfs/dbraw/zinc/84/94/46/384849446.db2.gz ZHGALIRSEUGEQE-SFYZADRCSA-N 0 0 241.316 0.737 10 0 BCAERN Cn1nccc1C(=O)NC[C@H]1CCC[C@@H]1O ZINC000084224586 384850268 /nfs/dbraw/zinc/85/02/68/384850268.db2.gz RURLNYHBXRCGTO-SCZZXKLOSA-N 0 0 223.276 0.311 10 0 BCAERN Cc1cnn([C@@H]2CCCN(CC(N)=O)C2)c1 ZINC000105899914 384889043 /nfs/dbraw/zinc/88/90/43/384889043.db2.gz UUNRTYSCBFWPNH-SNVBAGLBSA-N 0 0 222.292 0.314 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C(C)C)C1 ZINC000308605361 384863552 /nfs/dbraw/zinc/86/35/52/384863552.db2.gz GYNJYHJCQGYUSN-IUCAKERBSA-N 0 0 201.266 0.251 10 0 BCAERN Cc1nc(C)c(F)c(NC(C)(CO)CO)n1 ZINC000309843655 384868687 /nfs/dbraw/zinc/86/86/87/384868687.db2.gz FOVZSPMUVJVQDQ-UHFFFAOYSA-N 0 0 229.255 0.388 10 0 BCAERN CN(CC1CC(O)C1)c1ncc(F)cn1 ZINC000128537308 384951951 /nfs/dbraw/zinc/95/19/51/384951951.db2.gz XWSQLTZOYQDZRS-UHFFFAOYSA-N 0 0 211.240 0.823 10 0 BCAERN CN(C)S(=O)(=O)N1C[C@H]1Cc1ccccc1 ZINC000085486095 384952484 /nfs/dbraw/zinc/95/24/84/384952484.db2.gz BLDWVIFYJWKNPQ-JTDNENJMSA-N 0 0 240.328 0.720 10 0 BCAERN CCO[C@@]1(C(=O)NCC[C@H](O)CC)CCOC1 ZINC000401564933 384890940 /nfs/dbraw/zinc/89/09/40/384890940.db2.gz ZXDJALWMUUQKCX-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN O=C1N[C@@H]2NC(=O)N(Cc3ccccc3)[C@H]2N1 ZINC000148660805 384895803 /nfs/dbraw/zinc/89/58/03/384895803.db2.gz IVLKGZWCBQYQIC-RKDXNWHRSA-N 0 0 232.243 0.177 10 0 BCAERN CCCc1nnc(NCC(=O)N(C)C)s1 ZINC000301678758 384908408 /nfs/dbraw/zinc/90/84/08/384908408.db2.gz RVLSNCYHYVRJOI-UHFFFAOYSA-N 0 0 228.321 0.991 10 0 BCAERN CCO[C@@]1(C(=O)N2CC[C@H](F)C2)CCOC1 ZINC000644490679 384910440 /nfs/dbraw/zinc/91/04/40/384910440.db2.gz PRFMKOBSSPTZLN-ONGXEEELSA-N 0 0 231.267 0.752 10 0 BCAERN CCO[C@]1(C(=O)N2CC[C@H](F)C2)CCOC1 ZINC000644490675 384911313 /nfs/dbraw/zinc/91/13/13/384911313.db2.gz PRFMKOBSSPTZLN-GXSJLCMTSA-N 0 0 231.267 0.752 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643695686 384912460 /nfs/dbraw/zinc/91/24/60/384912460.db2.gz WSMVYNBTKXZIFD-VHSXEESVSA-N 0 0 244.360 0.186 10 0 BCAERN Cc1nnc(NC[C@@H]2CN3CCN2CC3)s1 ZINC000301779975 384920570 /nfs/dbraw/zinc/92/05/70/384920570.db2.gz MZZVMAKVQBJKHZ-SECBINFHSA-N 0 0 239.348 0.258 10 0 BCAERN CC(C)(C)[C@@H](O)CN1CCOC[C@H]1C(=O)[O-] ZINC000257596727 384925335 /nfs/dbraw/zinc/92/53/35/384925335.db2.gz KUGGTLLGSWHTSW-IUCAKERBSA-N 0 0 231.292 0.179 10 0 BCAERN N[C@@H](CO)c1noc(C(F)(F)Cl)n1 ZINC000156793015 384959678 /nfs/dbraw/zinc/95/96/78/384959678.db2.gz JKPGBBDOUXAXQR-REOHCLBHSA-N 0 0 213.571 0.350 10 0 BCAERN COc1nccc(NCc2cncn2C)n1 ZINC000279137073 384933819 /nfs/dbraw/zinc/93/38/19/384933819.db2.gz YUFZVQSZRMCUPN-UHFFFAOYSA-N 0 0 219.248 0.831 10 0 BCAERN Cn1cccc1CN1CCO[C@@H](CO)C1 ZINC000128408015 384945129 /nfs/dbraw/zinc/94/51/29/384945129.db2.gz GDKDNIWVKHIUJR-LLVKDONJSA-N 0 0 210.277 0.218 10 0 BCAERN O=C(CCN1CCO[C@@H](CO)C1)c1ccccc1 ZINC000127942417 384966402 /nfs/dbraw/zinc/96/64/02/384966402.db2.gz OFRXOLFKAXMAMK-CYBMUJFWSA-N 0 0 249.310 0.953 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCCO[C@H](C)C1 ZINC000061919420 385004268 /nfs/dbraw/zinc/00/42/68/385004268.db2.gz BOJZSMUXRVPXAH-DTWKUNHWSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@@H](NC(=O)Cc1cc[nH]n1)[C@H]1CCCO1 ZINC000121062455 385008999 /nfs/dbraw/zinc/00/89/99/385008999.db2.gz MYHBWCPANVRBOM-PSASIEDQSA-N 0 0 223.276 0.636 10 0 BCAERN CC[NH+]1CCN(c2ccc(C(=O)[O-])nc2)CC1 ZINC000077370880 384961314 /nfs/dbraw/zinc/96/13/14/384961314.db2.gz KBTXCHHEXXWERX-UHFFFAOYSA-N 0 0 235.287 0.922 10 0 BCAERN O=C(Nc1ccccc1O)[C@H]1C[NH2+]CCOC1 ZINC000643767995 385049195 /nfs/dbraw/zinc/04/91/95/385049195.db2.gz LGWLUJBSZXPPHI-VIFPVBQESA-N 0 0 236.271 0.567 10 0 BCAERN OC[C@H]1CN(c2cncc(Cl)n2)CCO1 ZINC000086831487 385052927 /nfs/dbraw/zinc/05/29/27/385052927.db2.gz KFPHFOUXJWJPIP-SSDOTTSWSA-N 0 0 229.667 0.328 10 0 BCAERN C/C=C(/CC)C(=O)N1CCOC[C@H]1C(N)=O ZINC000188617894 385071933 /nfs/dbraw/zinc/07/19/33/385071933.db2.gz UVAOUMNYQCUQSC-CHDHTGKKSA-N 0 0 226.276 0.055 10 0 BCAERN OC[C@@H]1CN(c2ncccc2F)CCO1 ZINC000087100306 385075307 /nfs/dbraw/zinc/07/53/07/385075307.db2.gz JYIOTMTYPGXZRS-QMMMGPOBSA-N 0 0 212.224 0.418 10 0 BCAERN OC[C@@H]1CN(c2ccc(F)cn2)CCO1 ZINC000088093858 385040467 /nfs/dbraw/zinc/04/04/67/385040467.db2.gz GYWXQBNWSVKSJW-VIFPVBQESA-N 0 0 212.224 0.418 10 0 BCAERN Nc1n[nH]cc1C(=O)Cc1cccnc1 ZINC000157124808 385083471 /nfs/dbraw/zinc/08/34/71/385083471.db2.gz LWOOZAJOHJVMIG-UHFFFAOYSA-N 0 0 202.217 0.812 10 0 BCAERN C[C@H](O)CNc1nc(Cl)nc(Cl)n1 ZINC000061518280 385117598 /nfs/dbraw/zinc/11/75/98/385117598.db2.gz BFRMRCXLRYZKKX-VKHMYHEASA-N 0 0 223.063 0.971 10 0 BCAERN Nc1c(Cl)ncnc1SCCO ZINC000062365405 385138533 /nfs/dbraw/zinc/13/85/33/385138533.db2.gz WUYBUBQJKDPWQB-UHFFFAOYSA-N 0 0 205.670 0.797 10 0 BCAERN CCO[C@@]1(C(=O)N2CCC[C@H](O)C2)CCOC1 ZINC000401637553 385090584 /nfs/dbraw/zinc/09/05/84/385090584.db2.gz FZURDGJTHDAFGV-JQWIXIFHSA-N 0 0 243.303 0.165 10 0 BCAERN CCO[C@@]1(C(=O)N2C[C@@H]3C[C@@H]3C2)CCOC1 ZINC000401639335 385091188 /nfs/dbraw/zinc/09/11/88/385091188.db2.gz GWAVGPPUYGEPIY-UMNHJUIQSA-N 0 0 225.288 0.660 10 0 BCAERN COC(=O)c1ccc2c(c1)OC[C@@H](CO)O2 ZINC000062721960 385184608 /nfs/dbraw/zinc/18/46/08/385184608.db2.gz TZDQZGZDSIQMCI-MRVPVSSYSA-N 0 0 224.212 0.605 10 0 BCAERN C[C@@H](N[C@H](CO)c1ccccc1)c1nnnn1C ZINC000189823924 385188968 /nfs/dbraw/zinc/18/89/68/385188968.db2.gz JYDBZNIEYWJZNP-MWLCHTKSSA-N 0 0 247.302 0.594 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCc1cnn(C)c1 ZINC000189970897 385199555 /nfs/dbraw/zinc/19/95/55/385199555.db2.gz ABFLCRUYRKYMRH-GXSJLCMTSA-N 0 0 237.303 0.851 10 0 BCAERN Nc1c[nH+]ccc1[N-]S(=O)(=O)C(F)F ZINC000062725937 385143840 /nfs/dbraw/zinc/14/38/40/385143840.db2.gz QPKBPPXFTGFFBU-UHFFFAOYSA-N 0 0 223.204 0.628 10 0 BCAERN C[C@@]1(Cc2ccccc2)NCCNC1=O ZINC000062181755 385162925 /nfs/dbraw/zinc/16/29/25/385162925.db2.gz HAHGCRAAUFIIMW-LBPRGKRZSA-N 0 0 204.273 0.707 10 0 BCAERN C[C@]1(Cc2ccccc2)NCCNC1=O ZINC000062181758 385163519 /nfs/dbraw/zinc/16/35/19/385163519.db2.gz HAHGCRAAUFIIMW-GFCCVEGCSA-N 0 0 204.273 0.707 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC2CC2)C1 ZINC000308836081 385200811 /nfs/dbraw/zinc/20/08/11/385200811.db2.gz LICKTNBUNXIDHA-UWVGGRQHSA-N 0 0 213.277 0.395 10 0 BCAERN CCO[C@]1(C(=O)N(C)CCCO)CCOC1 ZINC000401660520 385169481 /nfs/dbraw/zinc/16/94/81/385169481.db2.gz USNDEUKUZNKVTN-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN CCO[C@]1(C(=O)NC[C@@H]2C[C@@H]2C)CCOC1 ZINC000401666899 385176980 /nfs/dbraw/zinc/17/69/80/385176980.db2.gz XSLBLQSQGCLESV-JBLDHEPKSA-N 0 0 227.304 0.954 10 0 BCAERN C[C@@H](NS(N)(=O)=O)c1cccs1 ZINC000157530803 385207126 /nfs/dbraw/zinc/20/71/26/385207126.db2.gz HIMTVHRNPWVYRR-RXMQYKEDSA-N 0 0 206.292 0.602 10 0 BCAERN Nc1snnc1CN1CCC(O)CC1 ZINC000050792022 385213702 /nfs/dbraw/zinc/21/37/02/385213702.db2.gz CHVSGZVBIMWLRP-UHFFFAOYSA-N 0 0 214.294 0.077 10 0 BCAERN CNC(=O)[C@H](NC(=O)N(C)CC1CC1)C(C)C ZINC000178425211 385256608 /nfs/dbraw/zinc/25/66/08/385256608.db2.gz XNUFOJGFZPPNCP-SNVBAGLBSA-N 0 0 241.335 0.808 10 0 BCAERN CO[C@@H]1CCN(C(=O)[C@H]2CCNCC2(F)F)C1 ZINC000336390231 385223688 /nfs/dbraw/zinc/22/36/88/385223688.db2.gz DYTQLBDPYAOWKC-RKDXNWHRSA-N 0 0 248.273 0.479 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)cn1 ZINC000110354258 385229504 /nfs/dbraw/zinc/22/95/04/385229504.db2.gz MPZFGJBBUYUNFW-JTQLQIEISA-N 0 0 233.271 0.142 10 0 BCAERN C[C@H](NC(=O)c1cc[nH]c(=O)c1)[C@H]1CCCO1 ZINC000153040249 385232923 /nfs/dbraw/zinc/23/29/23/385232923.db2.gz OFDBOLJUSMVXIT-WCBMZHEXSA-N 0 0 236.271 0.672 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@H](O)c2ccccc2)C1 ZINC000191487599 385305750 /nfs/dbraw/zinc/30/57/50/385305750.db2.gz YZXZEIZIQUSYIP-GFCCVEGCSA-N 0 0 248.282 0.067 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H](C)COC)C(C)C ZINC000178675676 385316539 /nfs/dbraw/zinc/31/65/39/385316539.db2.gz KNJOBZDMMSGWDJ-DTWKUNHWSA-N 0 0 230.308 0.156 10 0 BCAERN CNC(=O)[C@@H](NC(=O)[C@H](C)COC)C(C)C ZINC000178675690 385316675 /nfs/dbraw/zinc/31/66/75/385316675.db2.gz KNJOBZDMMSGWDJ-BDAKNGLRSA-N 0 0 230.308 0.156 10 0 BCAERN COCCOCC(=O)N1[C@H](C)COC[C@H]1C ZINC000130566101 385259135 /nfs/dbraw/zinc/25/91/35/385259135.db2.gz KQDBSBSNQANYDM-NXEZZACHSA-N 0 0 231.292 0.285 10 0 BCAERN O=C(NC[C@H]1CCCCC(=O)N1)C1CCC1 ZINC000257179182 385270299 /nfs/dbraw/zinc/27/02/99/385270299.db2.gz IAUKCMYSWJTCCU-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCC(F)F)C(C)C ZINC000178438430 385270845 /nfs/dbraw/zinc/27/08/45/385270845.db2.gz NGFZEIHIUQPALV-SSDOTTSWSA-N 0 0 237.250 0.321 10 0 BCAERN CNC(=O)[C@H](NC(=O)NCC(C)C)C(C)C ZINC000178446283 385276206 /nfs/dbraw/zinc/27/62/06/385276206.db2.gz GBBNRGVEZXVKNG-SECBINFHSA-N 0 0 229.324 0.712 10 0 BCAERN O=C(NCC(F)(F)C(F)F)[C@H]1CNC(=O)C1 ZINC000191383575 385298735 /nfs/dbraw/zinc/29/87/35/385298735.db2.gz BKTZBLFUMAXSHN-SCSAIBSYSA-N 0 0 242.172 0.139 10 0 BCAERN CCOc1cncc(NCC(F)(F)CN)n1 ZINC000164922344 385330905 /nfs/dbraw/zinc/33/09/05/385330905.db2.gz RDXOTTFPKJYGPN-UHFFFAOYSA-N 0 0 232.234 0.881 10 0 BCAERN Cc1nsc(NCC(F)(F)CN)n1 ZINC000164930380 385332981 /nfs/dbraw/zinc/33/29/81/385332981.db2.gz MQROOWRWACCSFN-UHFFFAOYSA-N 0 0 208.237 0.852 10 0 BCAERN CO[C@]1(C(=O)N2CCC=C(C)C2)CCOC1 ZINC000280598078 385338956 /nfs/dbraw/zinc/33/89/56/385338956.db2.gz BZNRACAIXXYGAH-GFCCVEGCSA-N 0 0 225.288 0.971 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@@H]2CCNC2=O)cn1 ZINC000178197969 385344467 /nfs/dbraw/zinc/34/44/67/385344467.db2.gz NQLGIABTQPDEPD-GHMZBOCLSA-N 0 0 234.303 0.446 10 0 BCAERN O=C(c1cccc(O)c1)N1CCO[C@@H](CO)C1 ZINC000168090277 385348690 /nfs/dbraw/zinc/34/86/90/385348690.db2.gz UJEWJYVAKLAOPQ-LLVKDONJSA-N 0 0 237.255 0.226 10 0 BCAERN O=C(/C=C/c1ccccc1)N1CCO[C@H](CO)C1 ZINC000168361409 385364766 /nfs/dbraw/zinc/36/47/66/385364766.db2.gz CWORETWPLPNWED-YBJDMEARSA-N 0 0 247.294 0.920 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccnnc2)c1 ZINC000131854318 385365825 /nfs/dbraw/zinc/36/58/25/385365825.db2.gz WXSVQTXJDFRIOJ-UHFFFAOYSA-N 0 0 231.259 0.412 10 0 BCAERN OCC1N=NC(=S)N1Cc1nccs1 ZINC000155631139 385400816 /nfs/dbraw/zinc/40/08/16/385400816.db2.gz ZUQFFNDFEZQGOP-UHFFFAOYSA-N 0 0 228.302 0.564 10 0 BCAERN OCC1N=NC(=S)N1C[C@H]1CCCS1 ZINC000155682888 385406916 /nfs/dbraw/zinc/40/69/16/385406916.db2.gz YMESEAVZTXMBBS-ZCFIWIBFSA-N 0 0 231.346 0.955 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000110356273 385414152 /nfs/dbraw/zinc/41/41/52/385414152.db2.gz XYCGSDPCDNLRQB-DTWKUNHWSA-N 0 0 212.293 0.673 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCCc2cccnc21)C(N)=O ZINC000193905602 385417094 /nfs/dbraw/zinc/41/70/94/385417094.db2.gz WQKPCNFLRXYTQD-WPRPVWTQSA-N 0 0 247.298 0.492 10 0 BCAERN O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CC1OCCO1 ZINC000194622609 385443070 /nfs/dbraw/zinc/44/30/70/385443070.db2.gz ACPYSOLZRXIWMD-IUCAKERBSA-N 0 0 237.255 0.311 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)Nc1ccc(=O)n(C)c1 ZINC000170793187 385446008 /nfs/dbraw/zinc/44/60/08/385446008.db2.gz LYKXYGZTWUGXRX-APPZFPTMSA-N 0 0 221.260 0.915 10 0 BCAERN O=[S@]1CCN[C@H](c2ccc(F)cn2)C1 ZINC000156481638 385454227 /nfs/dbraw/zinc/45/42/27/385454227.db2.gz IRCFRQNTIGGSPG-LKFCYVNXSA-N 0 0 214.265 0.614 10 0 BCAERN c1cnn(C[C@@H]2CN(Cc3c[nH]cn3)CCO2)c1 ZINC000179533306 385472435 /nfs/dbraw/zinc/47/24/35/385472435.db2.gz QPOKGFSJFNAXGE-LBPRGKRZSA-N 0 0 247.302 0.507 10 0 BCAERN [NH3+]C[C@H]1CC[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000257638188 385482773 /nfs/dbraw/zinc/48/27/73/385482773.db2.gz AKCLGTXNEITKCR-WDSKDSINSA-N 0 0 210.199 0.792 10 0 BCAERN CO[C@@H]1CCC[C@H]1SC[C@H](O)CO ZINC000308129504 385461239 /nfs/dbraw/zinc/46/12/39/385461239.db2.gz HJEJVXPBBICPFR-IWSPIJDZSA-N 0 0 206.307 0.640 10 0 BCAERN Cn1cnc(C(=O)N[C@H]2CCCC[C@H]2O)c1 ZINC000179370753 385463073 /nfs/dbraw/zinc/46/30/73/385463073.db2.gz MEVSQZFYWUXWEX-WCBMZHEXSA-N 0 0 223.276 0.453 10 0 BCAERN O=C1CCC(N2CCO[C@H](CO)C2)CC1 ZINC000157254649 385494075 /nfs/dbraw/zinc/49/40/75/385494075.db2.gz PWCWMLFJHLQGFH-NSHDSACASA-N 0 0 213.277 0.191 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)o1 ZINC000282080297 385496298 /nfs/dbraw/zinc/49/62/98/385496298.db2.gz LLJFNNJRILTQQU-RKDXNWHRSA-N 0 0 236.271 0.985 10 0 BCAERN Cc1nc(N)nc(C)c1C(=O)N[C@H]1C[C@H]1C ZINC000309247928 385498746 /nfs/dbraw/zinc/49/87/46/385498746.db2.gz CVHZGLRLMNRUJE-XRGYYRRGSA-N 0 0 220.276 0.814 10 0 BCAERN C[C@@H](NCc1nccc(N)n1)[C@@H]1CCCO1 ZINC000183117352 385508258 /nfs/dbraw/zinc/50/82/58/385508258.db2.gz HGCROYOHFAGRBN-BDAKNGLRSA-N 0 0 222.292 0.716 10 0 BCAERN C[C@H](NCc1nccc(N)n1)[C@@H]1CCCO1 ZINC000183117332 385508529 /nfs/dbraw/zinc/50/85/29/385508529.db2.gz HGCROYOHFAGRBN-IUCAKERBSA-N 0 0 222.292 0.716 10 0 BCAERN CCN(CCOCCO)C(=O)[C@H]1CC[C@H](C)O1 ZINC000302346042 385516830 /nfs/dbraw/zinc/51/68/30/385516830.db2.gz IFBGQJKSZNPUTJ-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN Nc1ncnc2n[nH]c(C(F)(F)F)c21 ZINC000258023250 385529666 /nfs/dbraw/zinc/52/96/66/385529666.db2.gz IBUOVLYBEDSDKE-UHFFFAOYSA-N 0 0 203.127 0.954 10 0 BCAERN CC(C)c1nc(=NC[C@H]2C[NH2+]C[C@H]2O)s[n-]1 ZINC000643040215 385542195 /nfs/dbraw/zinc/54/21/95/385542195.db2.gz LONQSKOTMDYWDB-HTQZYQBOSA-N 0 0 242.348 0.076 10 0 BCAERN CC(C)c1nc(=NC[C@H]2C[NH2+]C[C@@H]2O)s[n-]1 ZINC000643040217 385543033 /nfs/dbraw/zinc/54/30/33/385543033.db2.gz LONQSKOTMDYWDB-SFYZADRCSA-N 0 0 242.348 0.076 10 0 BCAERN CCCCNC(=S)NC1=CCS(=O)(=O)C1 ZINC000012176006 385543763 /nfs/dbraw/zinc/54/37/63/385543763.db2.gz YJICZHMMLYEBOK-UHFFFAOYSA-N 0 0 248.373 0.563 10 0 BCAERN C[C@H](NC(=O)N[C@H]1CCc2ncnn2C1)C1CC1 ZINC000171866247 385524348 /nfs/dbraw/zinc/52/43/48/385524348.db2.gz IAWCIQQVDHVCIV-WPRPVWTQSA-N 0 0 249.318 0.691 10 0 BCAERN Cc1cnn(CCNC(=O)[C@H](C)n2cncn2)c1 ZINC000172127135 385551973 /nfs/dbraw/zinc/55/19/73/385551973.db2.gz FPZLYTQDOPAXGM-JTQLQIEISA-N 0 0 248.290 0.160 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc[nH]1 ZINC000282275142 385553388 /nfs/dbraw/zinc/55/33/88/385553388.db2.gz UYNVLUKZNKQWSI-JGVFFNPUSA-N 0 0 221.260 0.412 10 0 BCAERN CC(C)(C)C(=O)N[C@H]1CCCN(C(N)=O)C1 ZINC000108151468 385606508 /nfs/dbraw/zinc/60/65/08/385606508.db2.gz OCXLDHRCLCZPHJ-QMMMGPOBSA-N 0 0 227.308 0.692 10 0 BCAERN C[C@H](C(=O)NC[C@H]1CCC[C@H]1O)n1cncn1 ZINC000251569440 385626030 /nfs/dbraw/zinc/62/60/30/385626030.db2.gz UGJVDWHPIRMSDU-OPRDCNLKSA-N 0 0 238.291 0.116 10 0 BCAERN C[C@H]1C[N@@H+](C2CSC2)C[C@@H]1C(=O)[O-] ZINC000306941779 385656497 /nfs/dbraw/zinc/65/64/97/385656497.db2.gz RFWUIFMKCJAPIO-XPUUQOCRSA-N 0 0 201.291 0.754 10 0 BCAERN CC(F)(F)CCNC(=O)[C@H]1CNC(=O)C1 ZINC000357801356 385676601 /nfs/dbraw/zinc/67/66/01/385676601.db2.gz MNVVOALVKQOGAP-ZCFIWIBFSA-N 0 0 220.219 0.284 10 0 BCAERN O=c1[nH]c(N2CCCCC2)ncc1CCO ZINC000253575801 385684309 /nfs/dbraw/zinc/68/43/09/385684309.db2.gz VBHDMGKJMCFICK-UHFFFAOYSA-N 0 0 223.276 0.707 10 0 BCAERN COC(=O)[C@@H]1Cc2ccc(N)cc2CN1C(C)=O ZINC000211855544 385697207 /nfs/dbraw/zinc/69/72/07/385697207.db2.gz MNUAUZGHPDQDQW-LBPRGKRZSA-N 0 0 248.282 0.715 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccc2n[nH]cc2c1 ZINC000336698268 385752487 /nfs/dbraw/zinc/75/24/87/385752487.db2.gz ZMGZVLUAZRKILU-UHFFFAOYSA-N 0 0 240.288 0.781 10 0 BCAERN COC(=O)[C@@H]1CC(=O)N=C2C=CC=CN21 ZINC000257352214 385766696 /nfs/dbraw/zinc/76/66/96/385766696.db2.gz JVLSNEOMUVCZDG-ZETCQYMHSA-N 0 0 206.201 0.242 10 0 BCAERN Cc1nn(C[C@@H](C)O)c(N)c1Br ZINC000307312428 385848740 /nfs/dbraw/zinc/84/87/40/385848740.db2.gz CJURAZAXWVVAEO-SCSAIBSYSA-N 0 0 234.097 0.917 10 0 BCAERN Cn1ncc(C(=O)N[C@H]2CCCC[C@@H]2CO)n1 ZINC000285429455 385923180 /nfs/dbraw/zinc/92/31/80/385923180.db2.gz XQYIHKLBSZVWEH-BDAKNGLRSA-N 0 0 238.291 0.096 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cncc(O)c1 ZINC000282706871 385958826 /nfs/dbraw/zinc/95/88/26/385958826.db2.gz YDZVITITCGOWFX-OIBJUYFYSA-N 0 0 249.270 0.184 10 0 BCAERN COCCO[C@@H]1CCN(C(=O)[C@@H](C)COC)C1 ZINC000187984091 386007940 /nfs/dbraw/zinc/00/79/40/386007940.db2.gz WJRIQUJTPLCTEF-WDEREUQCSA-N 0 0 245.319 0.533 10 0 BCAERN C[C@H]([NH2+]Cc1n[nH]c(=O)[n-]1)[C@H]1CCCO1 ZINC000336751634 386011542 /nfs/dbraw/zinc/01/15/42/386011542.db2.gz GNZJHOWDOGRKNG-NKWVEPMBSA-N 0 0 212.253 0.167 10 0 BCAERN O=C1NCCn2c1cc1c2[C@@H](O)CCC1 ZINC000261506913 386027834 /nfs/dbraw/zinc/02/78/34/386027834.db2.gz CJELWSDASMNQOU-VIFPVBQESA-N 0 0 206.245 0.601 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(CCO)CC1 ZINC000188033751 386052194 /nfs/dbraw/zinc/05/21/94/386052194.db2.gz OOFDZHMSGLWYRJ-SECBINFHSA-N 0 0 215.293 0.548 10 0 BCAERN C[C@@H]1COC[C@H]1n1c(=O)[nH][nH]c1=S ZINC000575569613 386118657 /nfs/dbraw/zinc/11/86/57/386118657.db2.gz LYMWAPTWQJSOMA-RFZPGFLSSA-N 0 0 201.251 0.480 10 0 BCAERN C1=C[C@H](C2OCCO2)[C@@H](C2OCCO2)S1 ZINC000222898487 386069092 /nfs/dbraw/zinc/06/90/92/386069092.db2.gz LGCASADUXFIQLF-YUMQZZPRSA-N 0 0 230.285 0.978 10 0 BCAERN C[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)C[C@H]1C ZINC000097711973 386149057 /nfs/dbraw/zinc/14/90/57/386149057.db2.gz LBTVZMKXIQLRFJ-HRDYMLBCSA-N 0 0 210.277 0.237 10 0 BCAERN CNNc1cn[nH]c(=O)c1Br ZINC000575576367 386186938 /nfs/dbraw/zinc/18/69/38/386186938.db2.gz OWBNWQXQPWWZBI-UHFFFAOYSA-N 0 0 219.042 0.491 10 0 BCAERN Cn1cc(C(=O)N[C@@H]2CCCC[C@H]2CO)cn1 ZINC000225654561 386209418 /nfs/dbraw/zinc/20/94/18/386209418.db2.gz GJXYIAPOXSUORS-GXSJLCMTSA-N 0 0 237.303 0.701 10 0 BCAERN Cn1ncc(Br)c1[C@@H]1CC(=O)NN1 ZINC000575579276 386215049 /nfs/dbraw/zinc/21/50/49/386215049.db2.gz KNDXMRPRTVUGPP-YFKPBYRVSA-N 0 0 245.080 0.248 10 0 BCAERN Cn1cncc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000236079000 386222433 /nfs/dbraw/zinc/22/24/33/386222433.db2.gz LKSCRGHUEGSSAO-VHSXEESVSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@@H](NC(=O)C(C)(C)O)[C@H]1CCCO1 ZINC000188179574 386287992 /nfs/dbraw/zinc/28/79/92/386287992.db2.gz DGPDBDKOTJJJDA-HTQZYQBOSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)Nc2ccc(=O)[nH]n2)O1 ZINC000188215354 386291517 /nfs/dbraw/zinc/29/15/17/386291517.db2.gz STCMAMCLSFOMBJ-RQJHMYQMSA-N 0 0 223.232 0.688 10 0 BCAERN C[C@@H](C[N@@H+]1CC[C@H](CCO)C1)CS(C)(=O)=O ZINC000336673417 386306881 /nfs/dbraw/zinc/30/68/81/386306881.db2.gz KRGCHLRURXNZHV-WDEREUQCSA-N 0 0 249.376 0.371 10 0 BCAERN CC(C)(C)c1nsc(NCCNC(N)=O)n1 ZINC000133108832 386276404 /nfs/dbraw/zinc/27/64/04/386276404.db2.gz DHFUMVMFMRQUPZ-UHFFFAOYSA-N 0 0 243.336 0.916 10 0 BCAERN CCCOCC(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000401912638 386342724 /nfs/dbraw/zinc/34/27/24/386342724.db2.gz QZPKJOZZWBGYGK-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@H]1CCO ZINC000336688642 386350120 /nfs/dbraw/zinc/35/01/20/386350120.db2.gz GDTXPRNCSHXHSP-JTQLQIEISA-N 0 0 239.323 0.601 10 0 BCAERN COC(=O)c1coc(C=O)c1C(=O)OC ZINC000000334319 386328706 /nfs/dbraw/zinc/32/87/06/386328706.db2.gz CMWUJWYOQWLULK-UHFFFAOYSA-N 0 0 212.157 0.665 10 0 BCAERN CCN(CCCO)Cc1nnc(C)n1CC ZINC000336683847 386331030 /nfs/dbraw/zinc/33/10/30/386331030.db2.gz SYBVRFFSHMBCQQ-UHFFFAOYSA-N 0 0 226.324 0.811 10 0 BCAERN COC(=O)[C@@H]1NC[C@@]12CCC[C@H](OC)C2 ZINC000521400272 386442674 /nfs/dbraw/zinc/44/26/74/386442674.db2.gz HQXXLPFQVGEKIB-QXEWZRGKSA-N 0 0 213.277 0.707 10 0 BCAERN OC[C@H]1C[N@H+](CC[C@@H]2CCCCO2)CCO1 ZINC000347460604 386413289 /nfs/dbraw/zinc/41/32/89/386413289.db2.gz GWIWGNSLVCDBSN-NWDGAFQWSA-N 0 0 229.320 0.639 10 0 BCAERN CCN1C(=O)C[C@@H](CO)[C@@H]1c1cccnc1 ZINC000385862853 386417501 /nfs/dbraw/zinc/41/75/01/386417501.db2.gz SMQMOYAXAWTUKQ-JQWIXIFHSA-N 0 0 220.272 0.983 10 0 BCAERN O=C([O-])c1cc(C2=CC[NH2+]CC2)c[nH]c1=O ZINC000521399980 386433163 /nfs/dbraw/zinc/43/31/63/386433163.db2.gz KMBVIKGGBNJPSY-UHFFFAOYSA-N 0 0 220.228 0.862 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1S(=O)(=O)C1CC1 ZINC000307238067 386466327 /nfs/dbraw/zinc/46/63/27/386466327.db2.gz HCEZCPNFDHSCNX-CBAPKCEASA-N 0 0 219.306 0.324 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1S(=O)(=O)C1CC1 ZINC000307238066 386468450 /nfs/dbraw/zinc/46/84/50/386468450.db2.gz HCEZCPNFDHSCNX-APPZFPTMSA-N 0 0 219.306 0.324 10 0 BCAERN COC[C@@H](C)NCc1nnc2n1CCCC2 ZINC000165015764 386490863 /nfs/dbraw/zinc/49/08/63/386490863.db2.gz XAATUEQMNMEYFD-SECBINFHSA-N 0 0 224.308 0.739 10 0 BCAERN Nc1cccc(CN2CCC(=O)CC2=O)c1 ZINC000299889271 386497812 /nfs/dbraw/zinc/49/78/12/386497812.db2.gz GRGPNFLTNQIHGD-UHFFFAOYSA-N 0 0 218.256 0.960 10 0 BCAERN O=C1CCN(Cc2ccccc2CO)C(=O)C1 ZINC000299889299 386498254 /nfs/dbraw/zinc/49/82/54/386498254.db2.gz HEQDOSHQTJNDHX-UHFFFAOYSA-N 0 0 233.267 0.870 10 0 BCAERN Cn1ccc(=O)c(N)c1Br ZINC000299890359 386498483 /nfs/dbraw/zinc/49/84/83/386498483.db2.gz YGGWSLUQCXYJPN-UHFFFAOYSA-N 0 0 203.039 0.730 10 0 BCAERN COC(=O)Cc1cc(N)cc(OC)c1O ZINC000575641420 386576562 /nfs/dbraw/zinc/57/65/62/386576562.db2.gz UCPFEIDAOPVPFJ-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CC[C@](C)(CNC(=O)[C@@H]1CNC(=O)C1)OC ZINC000323144385 386547513 /nfs/dbraw/zinc/54/75/13/386547513.db2.gz KTNHHTBRZXOIMX-GZMMTYOYSA-N 0 0 228.292 0.054 10 0 BCAERN CC(C)C(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000187624197 386573618 /nfs/dbraw/zinc/57/36/18/386573618.db2.gz BGNBWCBKXHFKSB-VIFPVBQESA-N 0 0 226.320 0.921 10 0 BCAERN Cc1ccc([C@H](C)NCc2nnnn2C)o1 ZINC000336782270 386624731 /nfs/dbraw/zinc/62/47/31/386624731.db2.gz XCYCPXDPBRCEHP-QMMMGPOBSA-N 0 0 221.264 0.962 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@@H](O)CC1 ZINC000339785091 386633809 /nfs/dbraw/zinc/63/38/09/386633809.db2.gz YYBHSINSWXWUMF-SNVBAGLBSA-N 0 0 239.323 0.601 10 0 BCAERN Nc1ncncc1CNc1ncns1 ZINC000307429490 386650332 /nfs/dbraw/zinc/65/03/32/386650332.db2.gz VDOMZMVVHYHLQJ-UHFFFAOYSA-N 0 0 208.250 0.522 10 0 BCAERN COC(=O)[C@H](NC[C@@H](O)C(C)(C)C)C1CC1 ZINC000336757519 386603536 /nfs/dbraw/zinc/60/35/36/386603536.db2.gz HRZLQRSSPQUNFR-NXEZZACHSA-N 0 0 229.320 0.935 10 0 BCAERN Cc1nn(C)cc1C(=O)[C@@H]1CSCCN1 ZINC000307496846 386690356 /nfs/dbraw/zinc/69/03/56/386690356.db2.gz JJZONDMJIDFRAB-VIFPVBQESA-N 0 0 225.317 0.616 10 0 BCAERN CC1(C)C[C@H]1CNC(=O)[C@H]1COCCN1 ZINC000226350843 386733494 /nfs/dbraw/zinc/73/34/94/386733494.db2.gz RXUMDMDPVWCZDA-DTWKUNHWSA-N 0 0 212.293 0.137 10 0 BCAERN C[C@@H]1NCN([C@@H]2CCS[C@H]2C)C1=O ZINC000307583658 386737712 /nfs/dbraw/zinc/73/77/12/386737712.db2.gz ZKKSURRTVAOVNW-BIIVOSGPSA-N 0 0 200.307 0.658 10 0 BCAERN COC[C@H]1CN(c2ncns2)C[C@H](C)O1 ZINC000302549134 386716120 /nfs/dbraw/zinc/71/61/20/386716120.db2.gz JLLGBTZLKHUXOC-JGVFFNPUSA-N 0 0 229.305 0.778 10 0 BCAERN CC[C@H](NC(=O)c1cc(Cl)c[nH]1)C(N)=O ZINC000292956744 386754779 /nfs/dbraw/zinc/75/47/79/386754779.db2.gz VTIDJBJFEXBBAD-LURJTMIESA-N 0 0 229.667 0.662 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@H]2CCC[C@@H]2C)C[C@H]1O ZINC000395285214 386805122 /nfs/dbraw/zinc/80/51/22/386805122.db2.gz JWDJQRHGSLYYRE-UKKRHICBSA-N 0 0 227.304 0.641 10 0 BCAERN Cc1cccc2c1S(=O)(=O)N(C)S2(=O)=O ZINC000071783557 386831514 /nfs/dbraw/zinc/83/15/14/386831514.db2.gz GKYJBTHOKJNVSN-UHFFFAOYSA-N 0 0 247.297 0.318 10 0 BCAERN Cc1n[nH]c(C)c1CNc1ccc(C(N)=O)nn1 ZINC000301445609 386844803 /nfs/dbraw/zinc/84/48/03/386844803.db2.gz YBBPXRYKNYRHHJ-UHFFFAOYSA-N 0 0 246.274 0.528 10 0 BCAERN C[C@@H]1C[C@H](O)CN1C(=O)N[C@H]1CCO[C@H]1C ZINC000349642503 386894032 /nfs/dbraw/zinc/89/40/32/386894032.db2.gz BNEQDZPKSKVOPE-KATARQTJSA-N 0 0 228.292 0.329 10 0 BCAERN COC[C@H](O)CN(C)c1cc(C)c(C)nn1 ZINC000302308936 386920156 /nfs/dbraw/zinc/92/01/56/386920156.db2.gz OQBJWARYAIMWHV-SNVBAGLBSA-N 0 0 225.292 0.537 10 0 BCAERN NS(=O)(=O)C1([C@H]2CCSC2)CC1 ZINC000575462738 387034430 /nfs/dbraw/zinc/03/44/30/387034430.db2.gz GRVHYSWGFSMMCA-LURJTMIESA-N 0 0 207.320 0.561 10 0 BCAERN c1cnn(C2CN(c3cnccn3)C2)c1 ZINC000369245711 387034364 /nfs/dbraw/zinc/03/43/64/387034364.db2.gz SVCNKQDJAKZLAV-UHFFFAOYSA-N 0 0 201.233 0.734 10 0 BCAERN O[C@@H](c1ccsn1)[C@H]1COCCN1 ZINC000575462348 387034682 /nfs/dbraw/zinc/03/46/82/387034682.db2.gz FBJCUKIRKFQJPS-SFYZADRCSA-N 0 0 200.263 0.165 10 0 BCAERN COC(=O)COc1cc(C(F)F)nn1C ZINC000575422493 387037316 /nfs/dbraw/zinc/03/73/16/387037316.db2.gz HJFCUQIYIZDOKF-UHFFFAOYSA-N 0 0 220.175 0.910 10 0 BCAERN COC(=O)[C@@]1(N)COc2ccccc2C1 ZINC000260607899 387042651 /nfs/dbraw/zinc/04/26/51/387042651.db2.gz XAZVHOAGAUPUMS-NSHDSACASA-N 0 0 207.229 0.492 10 0 BCAERN Cn1ncc(Cl)c1[C@H]1CC(=O)NN1 ZINC000575580003 387047856 /nfs/dbraw/zinc/04/78/56/387047856.db2.gz QKXJJKFUWBHGMV-RXMQYKEDSA-N 0 0 200.629 0.139 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)[C@H](C)C1 ZINC000096866945 387055270 /nfs/dbraw/zinc/05/52/70/387055270.db2.gz XIOWTRIBTOGUAU-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN CN(C)C(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000186178403 387073583 /nfs/dbraw/zinc/07/35/83/387073583.db2.gz SYNJYEXEINRMTM-UHFFFAOYSA-N 0 0 225.292 0.269 10 0 BCAERN O=C1NNC(=C2CCCS2(=O)=O)O1 ZINC000575469022 387085175 /nfs/dbraw/zinc/08/51/75/387085175.db2.gz PEWQLRGKGGJGFS-SCSAIBSYSA-N 0 0 204.207 0.025 10 0 BCAERN CCOC(=O)c1coc(N2CCC[C@@H]2CO)n1 ZINC000228301254 387087718 /nfs/dbraw/zinc/08/77/18/387087718.db2.gz XBUDSKHQFXFKFS-MRVPVSSYSA-N 0 0 240.259 0.812 10 0 BCAERN CCOC(=O)c1coc(N2CCC[C@H]2CO)n1 ZINC000228301267 387088241 /nfs/dbraw/zinc/08/82/41/387088241.db2.gz XBUDSKHQFXFKFS-QMMMGPOBSA-N 0 0 240.259 0.812 10 0 BCAERN Cn1ncc(N[C@@H]2CNOC2)c1Cl ZINC000575472098 387110574 /nfs/dbraw/zinc/11/05/74/387110574.db2.gz QHOPTYBTYLEZNP-RXMQYKEDSA-N 0 0 202.645 0.389 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@H]1CCCC[C@@H]1CO ZINC000228791570 387114181 /nfs/dbraw/zinc/11/41/81/387114181.db2.gz ZUNMICOEGORBEZ-MXWKQRLJSA-N 0 0 242.319 0.626 10 0 BCAERN O=C(NC(CO)CO)[C@@H]1C[C@H]1C1CCCCC1 ZINC000119617852 387141953 /nfs/dbraw/zinc/14/19/53/387141953.db2.gz YNKSAUXVARMSMO-NWDGAFQWSA-N 0 0 241.331 0.672 10 0 BCAERN CCCCOC[C@@H](O)Cn1nnnc1C ZINC000193413160 387143037 /nfs/dbraw/zinc/14/30/37/387143037.db2.gz KRWGAMZEDMVBET-VIFPVBQESA-N 0 0 214.269 0.159 10 0 BCAERN CC(C)S(=O)(=O)N1[C@@H]2OCCC[C@@H]21 ZINC000536950299 387162333 /nfs/dbraw/zinc/16/23/33/387162333.db2.gz IPRYVNKKZWSJIW-ZQTLJVIJSA-N 0 0 205.279 0.545 10 0 BCAERN C[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])N1c1cnn(C)c1 ZINC000536952934 387164565 /nfs/dbraw/zinc/16/45/65/387164565.db2.gz GOPBZAJXFFVYHC-WCBMZHEXSA-N 0 0 238.291 0.062 10 0 BCAERN CCc1noc(C[C@]2(O)CO[C@H](C)C2)n1 ZINC000536952445 387165146 /nfs/dbraw/zinc/16/51/46/387165146.db2.gz CESFVTWMDRWOEN-XCBNKYQSSA-N 0 0 212.249 0.714 10 0 BCAERN CCCc1noc(C[C@]2(O)CCOC2)n1 ZINC000536955786 387169251 /nfs/dbraw/zinc/16/92/51/387169251.db2.gz QXLIFQDNTWPMMY-SNVBAGLBSA-N 0 0 212.249 0.716 10 0 BCAERN C[C@@H]1CCCN([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)C1 ZINC000536957649 387171728 /nfs/dbraw/zinc/17/17/28/387171728.db2.gz DVTAKFIOBPYDMN-GMTAPVOTSA-N 0 0 226.320 0.781 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CC[C@@H](CCO)C2)CO1 ZINC000229516760 387174868 /nfs/dbraw/zinc/17/48/68/387174868.db2.gz TTXGITCTMIDDEF-OUAUKWLOSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H]1C[C@@H](C(=O)NC(CO)CO)CC(C)(C)C1 ZINC000119500253 387138098 /nfs/dbraw/zinc/13/80/98/387138098.db2.gz MJAAPMNDGPDZHV-VHSXEESVSA-N 0 0 243.347 0.918 10 0 BCAERN O=C1N[C@H]2[NH2+]C=C[C@H]2C=C1Br ZINC000575441044 387138013 /nfs/dbraw/zinc/13/80/13/387138013.db2.gz OUVYCOZMZXPJIK-UJURSFKZSA-N 0 0 215.050 0.454 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ccn(C)n2)C1 ZINC000284520789 387202864 /nfs/dbraw/zinc/20/28/64/387202864.db2.gz IZRABNNFOPOEQA-WDEREUQCSA-N 0 0 225.292 0.002 10 0 BCAERN COC(=O)[C@@H]1C[C@H](OC(F)(F)F)CN1 ZINC000091252439 387206849 /nfs/dbraw/zinc/20/68/49/387206849.db2.gz HLCWMCBLNYEHHM-WHFBIAKZSA-N 0 0 213.155 0.426 10 0 BCAERN CCc1nnc(CN(C)C[C@@H]2CCCO2)n1C ZINC000187821435 387215804 /nfs/dbraw/zinc/21/58/04/387215804.db2.gz WZEGCHWMCHDJQC-JTQLQIEISA-N 0 0 238.335 0.988 10 0 BCAERN CC1(C(=O)N2CCO[C@@H](Cn3cccn3)C2)CC1 ZINC000120271570 387217470 /nfs/dbraw/zinc/21/74/70/387217470.db2.gz NSFKXSYAHMIVGE-LLVKDONJSA-N 0 0 249.314 0.911 10 0 BCAERN O=C(NC1(C(F)F)CC1)[C@H]1CNC(=O)C1 ZINC000336395479 387225429 /nfs/dbraw/zinc/22/54/29/387225429.db2.gz HKOCLXHGUUULSM-RXMQYKEDSA-N 0 0 218.203 0.036 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NCCCOCCO ZINC000230171555 387240653 /nfs/dbraw/zinc/24/06/53/387240653.db2.gz SYZZEEBIHHJMND-GHMZBOCLSA-N 0 0 229.320 0.938 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1=CCCCO1 ZINC000188081695 387247908 /nfs/dbraw/zinc/24/79/08/387247908.db2.gz PVGSFFVFYAJZOX-SECBINFHSA-N 0 0 238.287 0.418 10 0 BCAERN C[C@H]1COC[C@]12N[C@@H](C(=O)[O-])CS2 ZINC000575484690 387252023 /nfs/dbraw/zinc/25/20/23/387252023.db2.gz VQBXHUSPIOGWCC-SHYZEUOFSA-N 0 0 203.263 0.139 10 0 BCAERN NC1=NC(=O)N(Cc2ccccc2)C12COC2 ZINC000575483890 387194518 /nfs/dbraw/zinc/19/45/18/387194518.db2.gz RZILCIQQKMVACR-UHFFFAOYSA-N 0 0 231.255 0.958 10 0 BCAERN O=C1CC(=O)N(CC2SCCS2)C1 ZINC000575488322 387256312 /nfs/dbraw/zinc/25/63/12/387256312.db2.gz YNHMXJUOPNWAPZ-UHFFFAOYSA-N 0 0 217.315 0.594 10 0 BCAERN COC(=O)CCCN1CCCNC(=O)[C@H]1C ZINC000189265518 387276958 /nfs/dbraw/zinc/27/69/58/387276958.db2.gz INHRIKPDRJOHJF-SECBINFHSA-N 0 0 228.292 0.150 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)C1CCC(O)CC1 ZINC000336462102 387292123 /nfs/dbraw/zinc/29/21/23/387292123.db2.gz DSWAMAISGHXRDN-SFXRXQKFSA-N 0 0 227.304 0.831 10 0 BCAERN NC(=O)NC(=O)c1ccnc(Br)c1 ZINC000575599769 387355249 /nfs/dbraw/zinc/35/52/49/387355249.db2.gz PTCCVYPLZLAEJF-UHFFFAOYSA-N 0 0 244.048 0.653 10 0 BCAERN NC(=O)C1CN(c2nsnc2Cl)C1 ZINC000306557006 387343708 /nfs/dbraw/zinc/34/37/08/387343708.db2.gz NDDOSUOEDPTKKG-UHFFFAOYSA-N 0 0 218.669 0.113 10 0 BCAERN C[C@@H]1OCC[C@@H]1NS(=O)(=O)c1ccccn1 ZINC000121432042 387348875 /nfs/dbraw/zinc/34/88/75/387348875.db2.gz XFCZCRISEYIRGZ-IUCAKERBSA-N 0 0 242.300 0.537 10 0 BCAERN Cc1nnc(C(=O)c2cn(C)cn2)n1C ZINC000306576419 387437156 /nfs/dbraw/zinc/43/71/56/387437156.db2.gz KJJRFZIUEFMFAQ-UHFFFAOYSA-N 0 0 205.221 0.088 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)[C@@H]1CCCO1 ZINC000084225185 387440766 /nfs/dbraw/zinc/44/07/66/387440766.db2.gz ZFGLAQXUCSZRFW-UTLUCORTSA-N 0 0 213.277 0.443 10 0 BCAERN Cc1noc(CN(C)[C@@H]2CCC[C@@H]2O)n1 ZINC000352699133 387443298 /nfs/dbraw/zinc/44/32/98/387443298.db2.gz OTMIZGSQZLDMTB-BDAKNGLRSA-N 0 0 211.265 0.723 10 0 BCAERN COC(=O)[C@@]1(C(F)(F)F)N=C(C)C(=O)O1 ZINC000584659467 387505864 /nfs/dbraw/zinc/50/58/64/387505864.db2.gz PBUVAWNPVVHHTQ-ZCFIWIBFSA-N 0 0 225.122 0.436 10 0 BCAERN CCOCCOCCOCCOCCO ZINC000005650743 387516145 /nfs/dbraw/zinc/51/61/45/387516145.db2.gz GTAKOUPXIUWZIA-UHFFFAOYSA-N 0 0 222.281 0.065 10 0 BCAERN CCN(C(=O)NC[C@H]1CN(C)CCO1)C(C)C ZINC000107058586 387527837 /nfs/dbraw/zinc/52/78/37/387527837.db2.gz FSDOSPPJCQHMLF-NSHDSACASA-N 0 0 243.351 0.757 10 0 BCAERN C[C@H](O)CNc1cnn(C)c1Br ZINC000575530063 387541141 /nfs/dbraw/zinc/54/11/41/387541141.db2.gz ASBCQZVORVSEPI-YFKPBYRVSA-N 0 0 234.097 0.975 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCc3ncnn3C2)on1 ZINC000112663210 387544821 /nfs/dbraw/zinc/54/48/21/387544821.db2.gz HMHPMZSGFNKWNO-QMMMGPOBSA-N 0 0 247.258 0.319 10 0 BCAERN NS(=O)(=O)Nc1cccc2cccnc21 ZINC000013815868 387490528 /nfs/dbraw/zinc/49/05/28/387490528.db2.gz SBNOZHAASPSSDZ-UHFFFAOYSA-N 0 0 223.257 0.850 10 0 BCAERN CNC(=S)N1CCC[C@H]2OCC[C@H]21 ZINC000306299837 387585231 /nfs/dbraw/zinc/58/52/31/387585231.db2.gz YMYMTVBYIVPAOU-HTQZYQBOSA-N 0 0 200.307 0.744 10 0 BCAERN CCC1CCC(NC(=O)Cn2cnnn2)CC1 ZINC000123540014 387585621 /nfs/dbraw/zinc/58/56/21/387585621.db2.gz RWYDKBANZMTHDA-UHFFFAOYSA-N 0 0 237.307 0.758 10 0 BCAERN NC(=O)[C@H](N)c1ccsc1Br ZINC000575542686 387592873 /nfs/dbraw/zinc/59/28/73/387592873.db2.gz YLSJIFPORWAJPY-SCSAIBSYSA-N 0 0 235.106 0.996 10 0 BCAERN NC(=S)CC(=O)N1CCC[C@H](O)CC1 ZINC000306348481 387594380 /nfs/dbraw/zinc/59/43/80/387594380.db2.gz SJUGUBKSYZMRGU-ZETCQYMHSA-N 0 0 216.306 0.036 10 0 BCAERN CSCC[C@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000124592148 387622697 /nfs/dbraw/zinc/62/26/97/387622697.db2.gz VPSBYWAFWGADLW-DTWKUNHWSA-N 0 0 244.360 0.723 10 0 BCAERN CO[C@@H](C)CC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112650564 387545262 /nfs/dbraw/zinc/54/52/62/387545262.db2.gz DMYRRRMBSMABGL-DTWKUNHWSA-N 0 0 238.291 0.134 10 0 BCAERN Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)c(O)c1 ZINC000124611710 387626975 /nfs/dbraw/zinc/62/69/75/387626975.db2.gz IXZWTGMDFIAVHW-MRVPVSSYSA-N 0 0 234.255 0.775 10 0 BCAERN C[C@H]1CC[C@H](NC(=S)NN)CS1 ZINC000575533674 387554880 /nfs/dbraw/zinc/55/48/80/387554880.db2.gz CZGRQSNLOKAPPA-WDSKDSINSA-N 0 0 205.352 0.608 10 0 BCAERN CNC(=O)[C@H]1COCCN1C(=O)OC(C)(C)C ZINC000116550912 387578909 /nfs/dbraw/zinc/57/89/09/387578909.db2.gz FMODLLIUCLOYPO-MRVPVSSYSA-N 0 0 244.291 0.368 10 0 BCAERN CS[C@@H]1CC[C@@H]1N1CN[C@@H](C)C1=O ZINC000575548257 387643011 /nfs/dbraw/zinc/64/30/11/387643011.db2.gz BOVVAHJIMCYHMP-BIIVOSGPSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@H]1CC[C@H](N(C)S(N)(=O)=O)CS1 ZINC000575552027 387652568 /nfs/dbraw/zinc/65/25/68/387652568.db2.gz LPQKMBNBSNRXAS-BQBZGAKWSA-N 0 0 224.351 0.406 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)CC(C)=O)CCOC1 ZINC000356400543 387653189 /nfs/dbraw/zinc/65/31/89/387653189.db2.gz VJMUQCDAKCNVMN-GZMMTYOYSA-N 0 0 229.276 0.276 10 0 BCAERN NS(=O)(=O)N[C@H]1CCCc2cc(F)ccc21 ZINC000125401206 387654320 /nfs/dbraw/zinc/65/43/20/387654320.db2.gz GYFQZXRKRYZTON-JTQLQIEISA-N 0 0 244.291 0.996 10 0 BCAERN CCC[C@@]1(NC(=O)[C@H]2CNC(=O)C2)CCOC1 ZINC000356468745 387661284 /nfs/dbraw/zinc/66/12/84/387661284.db2.gz BUIZDZUBTZDUCH-BXKDBHETSA-N 0 0 240.303 0.198 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C(=O)NC(=O)[C@H]2C1 ZINC000238141040 387663653 /nfs/dbraw/zinc/66/36/53/387663653.db2.gz USCALLITBKYYAE-BQBZGAKWSA-N 0 0 240.259 0.126 10 0 BCAERN COC[C@H](O)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000126486983 387685469 /nfs/dbraw/zinc/68/54/69/387685469.db2.gz PVRCMQTXINADRK-LLVKDONJSA-N 0 0 239.319 0.596 10 0 BCAERN N[C@@]1(c2cnsc2)CCS(=O)(=O)C1 ZINC000575569897 387743773 /nfs/dbraw/zinc/74/37/73/387743773.db2.gz ISUICGMAVUASHT-ZETCQYMHSA-N 0 0 218.303 0.116 10 0 BCAERN CC[C@H](SC)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000128419319 387744523 /nfs/dbraw/zinc/74/45/23/387744523.db2.gz YZGOUVUBFQFMBW-ZJUUUORDSA-N 0 0 246.376 0.575 10 0 BCAERN CC[C@H]1[NH2+]CC[C@H]1[N-]C(=O)C(F)(F)F ZINC000575561491 387699922 /nfs/dbraw/zinc/69/99/22/387699922.db2.gz ZNTKXZSLXBLGOI-PHDIDXHHSA-N 0 0 210.199 0.805 10 0 BCAERN O=C1CC[C@H]([S@](=O)[C@@H]2CCOC2)C1 ZINC000575560160 387702838 /nfs/dbraw/zinc/70/28/38/387702838.db2.gz GTYGFGSXQVXBTM-RWEMILLDSA-N 0 0 202.275 0.646 10 0 BCAERN CC(C)CNC(=O)CNc1cnccn1 ZINC000157012396 387710942 /nfs/dbraw/zinc/71/09/42/387710942.db2.gz MGDXCKWGCZRJPX-UHFFFAOYSA-N 0 0 208.265 0.661 10 0 BCAERN CO[C@]1(C(=O)NCCC2CC(O)C2)CCOC1 ZINC000432481416 387797754 /nfs/dbraw/zinc/79/77/54/387797754.db2.gz ZFSDUQAWNAZZIN-RTYFJBAXSA-N 0 0 243.303 0.069 10 0 BCAERN Cc1ccccc1[C@H]1C[C@@H]2C(=O)NCCN2N1 ZINC000575627308 387824379 /nfs/dbraw/zinc/82/43/79/387824379.db2.gz UYSKZAOJRPVHKX-VXGBXAGGSA-N 0 0 231.299 0.745 10 0 BCAERN Cn1cncc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000236076359 387873137 /nfs/dbraw/zinc/87/31/37/387873137.db2.gz VGAZORJDVBQMFJ-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN COC(=O)Cc1cc(N)c(N)cc1OC ZINC000575637532 387832734 /nfs/dbraw/zinc/83/27/34/387832734.db2.gz CGQXSALIWRLAGO-UHFFFAOYSA-N 0 0 210.233 0.575 10 0 BCAERN COC(=O)Cc1ccc(N)c(O)c1OC ZINC000575639298 387836474 /nfs/dbraw/zinc/83/64/74/387836474.db2.gz HNLCSSHKDSMTRS-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1ccc([N+](=O)[O-])c(O)c1N ZINC000575640361 387838612 /nfs/dbraw/zinc/83/86/12/387838612.db2.gz MMDHGAYTIAVFGX-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1cc(O)cc(N)c1OC ZINC000575640343 387838681 /nfs/dbraw/zinc/83/86/81/387838681.db2.gz NFEBVFRMJJDWIK-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1c(N)ccc([N+](=O)[O-])c1OC ZINC000575640788 387839319 /nfs/dbraw/zinc/83/93/19/387839319.db2.gz PBTGDWVJAMFACA-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])cc(N)c1OC ZINC000575640524 387839888 /nfs/dbraw/zinc/83/98/88/387839888.db2.gz NHRMIWXGEHSNMD-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)c1c(N)ccc(O)c1[N+](=O)[O-] ZINC000575640721 387840065 /nfs/dbraw/zinc/84/00/65/387840065.db2.gz OJEVQOKBBPYYGT-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC[C@H](C)N1CCO[C@@H](c2noc(C)n2)C1 ZINC000369373824 387865056 /nfs/dbraw/zinc/86/50/56/387865056.db2.gz FQSBVFOFMBPUCF-WCBMZHEXSA-N 0 0 241.291 0.786 10 0 BCAERN CCOc1cc(O)c(C#N)c(C(N)=O)c1 ZINC000575643425 387865084 /nfs/dbraw/zinc/86/50/84/387865084.db2.gz FTVFSAKCXLSQBG-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN CCOc1cc(C=O)cc(C(N)=O)c1C#N ZINC000575645270 387879802 /nfs/dbraw/zinc/87/98/02/387879802.db2.gz NXJQYKOARMFTKK-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN COc1cc(CO)c(C#N)c([N+](=O)[O-])c1 ZINC000575649508 387888407 /nfs/dbraw/zinc/88/84/07/387888407.db2.gz RZABKCOSDOSISU-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN CC(C)OCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000194620615 387888577 /nfs/dbraw/zinc/88/85/77/387888577.db2.gz BRQGWINIHSUXEO-NSHDSACASA-N 0 0 244.335 0.248 10 0 BCAERN O=C(C1=COCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000195316310 387919762 /nfs/dbraw/zinc/91/97/62/387919762.db2.gz WZYNZWRZTUQKPV-SNVBAGLBSA-N 0 0 238.287 0.181 10 0 BCAERN COC(=O)CN1CCC(c2cc[nH]n2)CC1 ZINC000195513366 387923488 /nfs/dbraw/zinc/92/34/88/387923488.db2.gz BNPILLDFROBZSE-UHFFFAOYSA-N 0 0 223.276 0.762 10 0 BCAERN CC1CC(C(=O)NCC2(CO)CCOCC2)C1 ZINC000533040912 387925690 /nfs/dbraw/zinc/92/56/90/387925690.db2.gz LABGBEOUUJYAMH-UHFFFAOYSA-N 0 0 241.331 0.938 10 0 BCAERN Cc1c(C[NH2+][C@@H](C)CN(C)C)cnn1C ZINC000159074487 387982062 /nfs/dbraw/zinc/98/20/62/387982062.db2.gz OOYJMIOKOCLLGR-VIFPVBQESA-N 0 0 210.325 0.768 10 0 BCAERN C[C@@H](C(N)=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000246254057 388024282 /nfs/dbraw/zinc/02/42/82/388024282.db2.gz OTUGKGXSPOPEND-GXSJLCMTSA-N 0 0 235.287 0.409 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)C(C)C ZINC000246271616 388026080 /nfs/dbraw/zinc/02/60/80/388026080.db2.gz YUNHZUWONYKMJF-LPEHRKFASA-N 0 0 242.319 0.441 10 0 BCAERN O=C([O-])C[NH2+][C@H]1COCc2ccccc21 ZINC000225982511 388023397 /nfs/dbraw/zinc/02/33/97/388023397.db2.gz GSSSZPWUBLUEDQ-JTQLQIEISA-N 0 0 207.229 0.932 10 0 BCAERN CNC(=O)CNC(=O)N[C@@H](C)C(C)C ZINC000055071327 388075264 /nfs/dbraw/zinc/07/52/64/388075264.db2.gz DNUXLJDQGXLDMB-ZETCQYMHSA-N 0 0 201.270 0.076 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)[C@@H]1CCCOC1 ZINC000084225565 388075549 /nfs/dbraw/zinc/07/55/49/388075549.db2.gz RBQIKDZOUXMTTF-HBNTYKKESA-N 0 0 227.304 0.690 10 0 BCAERN CCc1nnc(CN2C[C@H](C)OC[C@@H]2C)n1C ZINC000195065305 388088470 /nfs/dbraw/zinc/08/84/70/388088470.db2.gz DBZBHANBAIRNPV-UWVGGRQHSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@@H](CO)Nc1cccc(C2OCCO2)n1 ZINC000306426956 388100470 /nfs/dbraw/zinc/10/04/70/388100470.db2.gz IKKHTDHELANXAM-QMMMGPOBSA-N 0 0 224.260 0.920 10 0 BCAERN Cc1cc(C(=O)N2[C@H](C)COC[C@H]2C)[nH]n1 ZINC000155153185 177770778 /nfs/dbraw/zinc/77/07/78/177770778.db2.gz FEZCFRRGDMZNSY-RKDXNWHRSA-N 0 0 223.276 0.968 10 0 BCAERN Cc1cc(C(=O)N2CC[C@H](O)C2)ccc1N ZINC000061707160 177765968 /nfs/dbraw/zinc/76/59/68/177765968.db2.gz ZYHDIBATVKBUCN-JTQLQIEISA-N 0 0 220.272 0.784 10 0 BCAERN CO[C@]1(C(=O)NCc2c[nH]nc2C)CCOC1 ZINC000276605735 388349821 /nfs/dbraw/zinc/34/98/21/388349821.db2.gz RNBBJCZXUMBTJP-LLVKDONJSA-N 0 0 239.275 0.140 10 0 BCAERN CO[C@@]1(C(=O)Nc2cnn(C)c2)CCOC1 ZINC000276638578 388351401 /nfs/dbraw/zinc/35/14/01/388351401.db2.gz VYRWFHZWZGPUND-JTQLQIEISA-N 0 0 225.248 0.164 10 0 BCAERN Cc1cc(C(=O)N2CCCC[C@H]2CO)no1 ZINC000035215915 177753060 /nfs/dbraw/zinc/75/30/60/177753060.db2.gz OMZMPXRNLOPURH-VIFPVBQESA-N 0 0 224.260 0.970 10 0 BCAERN Cc1csc(NC(=O)[C@H]2CNC(=O)N2)n1 ZINC000089705740 388362801 /nfs/dbraw/zinc/36/28/01/388362801.db2.gz PTQFYAMJABACIN-RXMQYKEDSA-N 0 0 226.261 0.071 10 0 BCAERN C[C@@H]1C(=O)Nc2cnc(Cl)nc2N1C ZINC000096032538 256643485 /nfs/dbraw/zinc/64/34/85/256643485.db2.gz HUWKYZADVNHZDG-SCSAIBSYSA-N 0 0 212.640 0.907 10 0 BCAERN COC(=O)CN1CCO[C@H]2CCCC[C@H]21 ZINC000217347191 388370675 /nfs/dbraw/zinc/37/06/75/388370675.db2.gz APAKGGOCHHORSB-ZJUUUORDSA-N 0 0 213.277 0.803 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Nc1ccc(C(N)=O)nc1 ZINC000163940442 388370969 /nfs/dbraw/zinc/37/09/69/388370969.db2.gz KTTNHUJNSPUDHH-IMTBSYHQSA-N 0 0 234.259 0.710 10 0 BCAERN COC[C@H]1CC[N@@H+]1Cc1ccnc(N)c1 ZINC000293551330 388389309 /nfs/dbraw/zinc/38/93/09/388389309.db2.gz LERXNVXCBAWEJA-SNVBAGLBSA-N 0 0 207.277 0.885 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1ccccc1Cl ZINC000059155166 388391416 /nfs/dbraw/zinc/39/14/16/388391416.db2.gz IHNIQIZZORTGDJ-SFYZADRCSA-N 0 0 215.636 0.785 10 0 BCAERN O=C([O-])c1csc(N2CCC[NH2+]CC2)n1 ZINC000071490133 388444370 /nfs/dbraw/zinc/44/43/70/388444370.db2.gz KPCILVXBWMNCLF-UHFFFAOYSA-N 0 0 227.289 0.641 10 0 BCAERN O=C(NC[C@H]1CCCC1(F)F)[C@H]1CNC(=O)C1 ZINC000335416447 388449830 /nfs/dbraw/zinc/44/98/30/388449830.db2.gz NXQBEDHKRHJJPQ-HTQZYQBOSA-N 0 0 246.257 0.674 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)CC1(C)CC1 ZINC000335320801 388450157 /nfs/dbraw/zinc/45/01/57/388450157.db2.gz XMWSBXHHDQHYBM-IUCAKERBSA-N 0 0 224.304 0.960 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)CC(C)(F)F ZINC000335702091 388454328 /nfs/dbraw/zinc/45/43/28/388454328.db2.gz XGCQKMONMNBSHW-RQJHMYQMSA-N 0 0 234.246 0.815 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C(C)(C)C ZINC000336551424 388457585 /nfs/dbraw/zinc/45/75/85/388457585.db2.gz KYKSDVPTSZCPSI-JGVFFNPUSA-N 0 0 212.293 0.816 10 0 BCAERN COC(=O)[C@H](O)CNc1cc(C)nc(C)n1 ZINC000133908153 388472469 /nfs/dbraw/zinc/47/24/69/388472469.db2.gz YBJZOPPLFDQMOH-MRVPVSSYSA-N 0 0 225.248 0.039 10 0 BCAERN CCCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337782118 388474007 /nfs/dbraw/zinc/47/40/07/388474007.db2.gz MVSHIJDFBVSZET-BDAKNGLRSA-N 0 0 212.293 0.960 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CCC(=O)N[C@H]2C)O1 ZINC000337694473 388474273 /nfs/dbraw/zinc/47/42/73/388474273.db2.gz AHWMGHOTZWEEDA-XFWSIPNHSA-N 0 0 240.303 0.337 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1CCC1 ZINC000337711124 388474288 /nfs/dbraw/zinc/47/42/88/388474288.db2.gz DVUUAQDVCGFEBL-CBAPKCEASA-N 0 0 210.277 0.570 10 0 BCAERN Cc1noc(-c2ccc(N3CC[C@H](O)C3)nn2)n1 ZINC000070458435 388436974 /nfs/dbraw/zinc/43/69/74/388436974.db2.gz VPZBLRVFEJUAEL-QMMMGPOBSA-N 0 0 247.258 0.406 10 0 BCAERN CO[C@]1(C(=O)N2CCOC[C@H]2C)CCOC1 ZINC000355317215 388546037 /nfs/dbraw/zinc/54/60/37/388546037.db2.gz PHILEUDIAMHISI-MWLCHTKSSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@H]1CCN(C(=O)[C@@]2(OC)CCOC2)C1 ZINC000356302608 388547851 /nfs/dbraw/zinc/54/78/51/388547851.db2.gz QQUZRYIVIKAGDE-GXSJLCMTSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C[C@H](C)O)CCOC1 ZINC000356225255 388548579 /nfs/dbraw/zinc/54/85/79/388548579.db2.gz RYIPWOJTWYMFMB-ATZCPNFKSA-N 0 0 231.292 0.068 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H]([NH3+])C1CCOCC1 ZINC000261555460 135194863 /nfs/dbraw/zinc/19/48/63/135194863.db2.gz UZYAEJAGLCEAJN-PSASIEDQSA-N 0 0 214.309 0.655 10 0 BCAERN CO[C@H]1C[C@H](CO)N(Cc2cncc(F)c2)C1 ZINC000343976323 388503700 /nfs/dbraw/zinc/50/37/00/388503700.db2.gz JDJQRRVNHFVBHN-NEPJUHHUSA-N 0 0 240.278 0.802 10 0 BCAERN CCN(CCCO)C(=O)[C@@]1(OC)CCOC1 ZINC000356430929 388549395 /nfs/dbraw/zinc/54/93/95/388549395.db2.gz MOHDFTUWEMVCJJ-LLVKDONJSA-N 0 0 231.292 0.023 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2ncccn2)C1 ZINC000344852647 388510250 /nfs/dbraw/zinc/51/02/50/388510250.db2.gz YZMBSLWMILQWNT-VHSXEESVSA-N 0 0 223.276 0.058 10 0 BCAERN CC[C@@H](C)OCC(=O)N[C@@H](C(=O)NC)C(C)C ZINC000179057151 388510562 /nfs/dbraw/zinc/51/05/62/388510562.db2.gz HAKLSAFXEQFKHZ-MWLCHTKSSA-N 0 0 244.335 0.688 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CCCSC)C1 ZINC000345492721 388514661 /nfs/dbraw/zinc/51/46/61/388514661.db2.gz RMKAXSNPIJGYCZ-UWVGGRQHSA-N 0 0 247.360 0.738 10 0 BCAERN CO[C@]1(C(=O)NC[C@H](C)C[C@@H](C)O)CCOC1 ZINC000356492443 388549654 /nfs/dbraw/zinc/54/96/54/388549654.db2.gz VBZYWUDMYCRTCI-CKYFFXLPSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H](CO)C(C)C)CCOC1 ZINC000345903796 388517710 /nfs/dbraw/zinc/51/77/10/388517710.db2.gz ZXSRYENLMUNSES-JQWIXIFHSA-N 0 0 245.319 0.173 10 0 BCAERN Cc1cnccc1C[N@@H+]1C[C@@H](O)C[C@@H]1CO ZINC000528427338 388523361 /nfs/dbraw/zinc/52/33/61/388523361.db2.gz JXWXZJLFMOOKNE-NEPJUHHUSA-N 0 0 222.288 0.318 10 0 BCAERN CO[C@]1(C(=O)NCC(=O)C(C)(C)C)CCOC1 ZINC000356413963 388550066 /nfs/dbraw/zinc/55/00/66/388550066.db2.gz SUPARCKWYQAGIS-GFCCVEGCSA-N 0 0 243.303 0.523 10 0 BCAERN O=C(NCc1ccoc1)[C@H]1CNC(=O)C1 ZINC000136307757 388529339 /nfs/dbraw/zinc/52/93/39/388529339.db2.gz ZAULRABGPGXDEI-MRVPVSSYSA-N 0 0 208.217 0.032 10 0 BCAERN O=C(NCC[C@H]1CC=CCC1)[C@H]1CNC(=O)C1 ZINC000529871346 388595381 /nfs/dbraw/zinc/59/53/81/388595381.db2.gz XVFQSXWFQPGFCP-WDEREUQCSA-N 0 0 236.315 0.985 10 0 BCAERN C[C@@H]1C[C@H]1NC(=O)Cc1csc(N)n1 ZINC000055273332 388598206 /nfs/dbraw/zinc/59/82/06/388598206.db2.gz QXEJLZJNQWBHJL-IYSWYEEDSA-N 0 0 211.290 0.792 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]2NC(=O)CO[C@H]2C1 ZINC000221029888 388609547 /nfs/dbraw/zinc/60/95/47/388609547.db2.gz YDGKPNUYHUQQDS-SFYZADRCSA-N 0 0 242.275 0.121 10 0 BCAERN CC[C@H](CNC(=O)[C@@]1(OC)CCOC1)OC ZINC000359674029 388556306 /nfs/dbraw/zinc/55/63/06/388556306.db2.gz BRGAPDJQHURTFX-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN CC(C)CCC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000367574408 388565554 /nfs/dbraw/zinc/56/55/54/388565554.db2.gz WESQNQLFWSKWNH-GFCCVEGCSA-N 0 0 242.319 0.261 10 0 BCAERN CC1CC(C(=O)NCC(C)(C)OCCO)C1 ZINC000521245593 388566524 /nfs/dbraw/zinc/56/65/24/388566524.db2.gz JGESKGNITOTQSZ-UHFFFAOYSA-N 0 0 229.320 0.936 10 0 BCAERN C[C@@H]1CC(NC(=O)[C@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000125906920 388681766 /nfs/dbraw/zinc/68/17/66/388681766.db2.gz NBRNHKOFYQXUSN-IWSPIJDZSA-N 0 0 240.303 0.195 10 0 BCAERN CS(=O)(=O)CCNc1ncccc1N ZINC000037750265 388629935 /nfs/dbraw/zinc/62/99/35/388629935.db2.gz GGQZSVOILIHRCF-UHFFFAOYSA-N 0 0 215.278 0.120 10 0 BCAERN CC(C)(C)C(=O)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403997797 388631806 /nfs/dbraw/zinc/63/18/06/388631806.db2.gz GVFMXPCNIJHYKI-NXEZZACHSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@H](C(=O)N1CC[C@H]2OCC[NH2+][C@@H]2C1)C1CC1 ZINC000403988984 388631912 /nfs/dbraw/zinc/63/19/12/388631912.db2.gz IMWMJNGVSZHZAT-MVWJERBFSA-N 0 0 238.331 0.622 10 0 BCAERN O=C(C1CC=CC1)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000403992193 388632743 /nfs/dbraw/zinc/63/27/43/388632743.db2.gz JQVUSKPUDXDWCU-NEPJUHHUSA-N 0 0 236.315 0.542 10 0 BCAERN C[C@@H](Nc1nccn(C)c1=O)[C@@H]1CCCO1 ZINC000061749891 388644620 /nfs/dbraw/zinc/64/46/20/388644620.db2.gz ICINGSDLKPCTBQ-BDAKNGLRSA-N 0 0 223.276 0.760 10 0 BCAERN CC[C@H](C)C(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246617261 388646410 /nfs/dbraw/zinc/64/64/10/388646410.db2.gz CUAKAJVTOKPHFL-SRVKXCTJSA-N 0 0 242.363 0.946 10 0 BCAERN COc1cc(N)nc(Br)n1 ZINC000075603876 388660595 /nfs/dbraw/zinc/66/05/95/388660595.db2.gz BOPJPJLVCGICEQ-UHFFFAOYSA-N 0 0 204.027 0.830 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N(C)CC(=O)N(C)C ZINC000191242484 388661371 /nfs/dbraw/zinc/66/13/71/388661371.db2.gz RZNPHAUREHZPCX-ZJUUUORDSA-N 0 0 242.319 0.348 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCOCC(F)F)O1 ZINC000191470953 388663902 /nfs/dbraw/zinc/66/39/02/388663902.db2.gz FYIAJFLNWLBPGW-SFYZADRCSA-N 0 0 237.246 0.952 10 0 BCAERN CCCN(CC(=O)OC)C(=O)[C@H]1CC[C@H](C)O1 ZINC000127992701 388735373 /nfs/dbraw/zinc/73/53/73/388735373.db2.gz JMAZMQKBOZRLIJ-VHSXEESVSA-N 0 0 243.303 0.966 10 0 BCAERN COCCOCCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000067917221 388744243 /nfs/dbraw/zinc/74/42/43/388744243.db2.gz KXSRUXUURZOGSZ-QWRGUYRKSA-N 0 0 245.319 0.723 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCc2ccc(F)cc21 ZINC000194903710 388746112 /nfs/dbraw/zinc/74/61/12/388746112.db2.gz OJQMTJHACUNZRT-VIFPVBQESA-N 0 0 248.257 0.851 10 0 BCAERN CC[C@H](O)CCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225847851 388691809 /nfs/dbraw/zinc/69/18/09/388691809.db2.gz JMVWAICNHVWREG-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN CC(C)c1nnc(CN(C)CCO)n1C ZINC000195079727 388694840 /nfs/dbraw/zinc/69/48/40/388694840.db2.gz UWOOJPJOAKFUIM-UHFFFAOYSA-N 0 0 212.297 0.363 10 0 BCAERN CN(C)c1ccc(-n2cnnc2)cc1C(N)=O ZINC000226279752 388713808 /nfs/dbraw/zinc/71/38/08/388713808.db2.gz SQXDEOBGHUZJMC-UHFFFAOYSA-N 0 0 231.259 0.432 10 0 BCAERN CC(C)OC(=O)N1CCCC[C@H]1C(N)=O ZINC000127137164 388716276 /nfs/dbraw/zinc/71/62/76/388716276.db2.gz VKLNAHNIPKUKHS-QMMMGPOBSA-N 0 0 214.265 0.871 10 0 BCAERN CC(C)CN(CC(N)=O)C(=O)OC(C)C ZINC000127172331 388717664 /nfs/dbraw/zinc/71/76/64/388717664.db2.gz OPUDPRCHAKRMCL-UHFFFAOYSA-N 0 0 216.281 0.975 10 0 BCAERN C[C@@H](NC(=O)NCCCCO)[C@@H]1CCCO1 ZINC000194259794 388727365 /nfs/dbraw/zinc/72/73/65/388727365.db2.gz WFOPMPUCBGLIFP-ZJUUUORDSA-N 0 0 230.308 0.626 10 0 BCAERN CC(C)OC(=O)N1CCN2C(=O)CC[C@@H]2C1 ZINC000127657601 388728256 /nfs/dbraw/zinc/72/82/56/388728256.db2.gz PFZWPSIXAXCVHI-SECBINFHSA-N 0 0 226.276 0.838 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC(=O)[C@@H](C)C2)O1 ZINC000229495394 388792023 /nfs/dbraw/zinc/79/20/23/388792023.db2.gz OEDXJVRSBNSQMU-IQJOONFLSA-N 0 0 225.288 0.991 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@@H]2CCC[C@@H]21 ZINC000227863191 388761195 /nfs/dbraw/zinc/76/11/95/388761195.db2.gz SCMWHYNPFMGTAB-DCAQKATOSA-N 0 0 236.315 0.914 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCC[C@H]2CCC[C@@H]21 ZINC000227863197 388761728 /nfs/dbraw/zinc/76/17/28/388761728.db2.gz SCMWHYNPFMGTAB-VWYCJHECSA-N 0 0 236.315 0.914 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NCCCS(N)(=O)=O ZINC000230170592 388819113 /nfs/dbraw/zinc/81/91/13/388819113.db2.gz OTRHKGQHASFDJH-IUCAKERBSA-N 0 0 248.348 0.217 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCNC(=O)C1 ZINC000230169238 388819782 /nfs/dbraw/zinc/81/97/82/388819782.db2.gz JKESECKYADGBIX-BDAKNGLRSA-N 0 0 210.277 0.381 10 0 BCAERN NS(=O)(=O)Cc1ncccc1Cl ZINC000575462354 388825941 /nfs/dbraw/zinc/82/59/41/388825941.db2.gz HIMAVFSTVZFTDS-UHFFFAOYSA-N 0 0 206.654 0.524 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ncccc2F)C1 ZINC000284441131 388828593 /nfs/dbraw/zinc/82/85/93/388828593.db2.gz BQCUAPYVNSCTCX-DTWKUNHWSA-N 0 0 226.251 0.807 10 0 BCAERN [NH3+][C@H](c1cncs1)[C@@H]1COCCO1 ZINC000575464132 388830640 /nfs/dbraw/zinc/83/06/40/388830640.db2.gz FJLBHRXYGMUASA-XPUUQOCRSA-N 0 0 200.263 0.558 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2occc2C)C1 ZINC000284735447 388831520 /nfs/dbraw/zinc/83/15/20/388831520.db2.gz DQCVKKTVQGQSCQ-VHSXEESVSA-N 0 0 239.271 0.810 10 0 BCAERN O[C@H]1COCC[C@@H]1[NH2+]Cc1ccccc1 ZINC000575465768 388835964 /nfs/dbraw/zinc/83/59/64/388835964.db2.gz UTSLYINVZSXZEP-RYUDHWBXSA-N 0 0 207.273 0.926 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]2C[C@H]21)c1nnc[nH]1 ZINC000649121003 388836185 /nfs/dbraw/zinc/83/61/85/388836185.db2.gz GTLFPVQDFRNIOC-XLPZGREQSA-N 0 0 206.249 0.723 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(CCO)CC(F)F ZINC000231334212 388836724 /nfs/dbraw/zinc/83/67/24/388836724.db2.gz UUAPLFHHFMYGFW-APPZFPTMSA-N 0 0 237.246 0.497 10 0 BCAERN CC(C)OC(=O)N1CC[C@@](C)(C(N)=O)C1 ZINC000232682012 388855940 /nfs/dbraw/zinc/85/59/40/388855940.db2.gz QKHHSIKOXTXDRG-SNVBAGLBSA-N 0 0 214.265 0.729 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N(C)C[C@@H](O)C1CC1 ZINC000649161124 388882378 /nfs/dbraw/zinc/88/23/78/388882378.db2.gz CJXGAVWJFJNNIW-IEBDPFPHSA-N 0 0 227.304 0.641 10 0 BCAERN COC(=O)C=C1N[C@H]2CCCC[C@@H]2NC1=O ZINC000101573357 388874621 /nfs/dbraw/zinc/87/46/21/388874621.db2.gz PUHJBOPVEDEGAS-YCZQLVKWSA-N 0 0 224.260 0.074 10 0 BCAERN C[C@H](O)CNc1ncnc2c1CN(C)CC2 ZINC000271095115 389017673 /nfs/dbraw/zinc/01/76/73/389017673.db2.gz MKQCOKGSIGBHFN-QMMMGPOBSA-N 0 0 222.292 0.257 10 0 BCAERN O=c1nc(N2CCCCC2)nc2[nH]snc1-2 ZINC000045921567 132298798 /nfs/dbraw/zinc/29/87/98/132298798.db2.gz TZLQQIIUCGFZFX-UHFFFAOYSA-N 0 0 237.288 0.765 10 0 BCAERN Cc1ccc(N)cc1N1C(=O)COCC1=O ZINC000041044241 132349202 /nfs/dbraw/zinc/34/92/02/132349202.db2.gz PVXNEXADHZYYJM-UHFFFAOYSA-N 0 0 220.228 0.467 10 0 BCAERN Nc1cc(F)ccc1N1CCS(=O)CC1 ZINC000049692512 132356171 /nfs/dbraw/zinc/35/61/71/132356171.db2.gz CNAKTAVSPGFLCP-UHFFFAOYSA-N 0 0 228.292 0.977 10 0 BCAERN Cc1ccc(N2CC(=O)NC(=O)C2)cc1 ZINC000049812855 132358107 /nfs/dbraw/zinc/35/81/07/132358107.db2.gz YXAMJRHDNDNVDQ-UHFFFAOYSA-N 0 0 204.229 0.458 10 0 BCAERN CCC(=O)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000221893638 168196800 /nfs/dbraw/zinc/19/68/00/168196800.db2.gz VYRCPKLGNYMENH-QMMMGPOBSA-N 0 0 215.249 0.279 10 0 BCAERN CCN(CC(=O)NC)c1ccc(F)cc1N ZINC000036131483 169722135 /nfs/dbraw/zinc/72/21/35/169722135.db2.gz KTLOQWBTFPILFC-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN CCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000070502955 169725681 /nfs/dbraw/zinc/72/56/81/169725681.db2.gz VSXBXCIIZQALTO-DTWKUNHWSA-N 0 0 228.292 0.437 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC(=O)NCC2CC2)O1 ZINC000179839946 322822255 /nfs/dbraw/zinc/82/22/55/322822255.db2.gz ZANNURIZNPTZIY-SCZZXKLOSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@H]1CN(c2nccc(CO)n2)CCS1 ZINC000341418933 132226382 /nfs/dbraw/zinc/22/63/82/132226382.db2.gz BQPSJPWFMUIZAW-QMMMGPOBSA-N 0 0 225.317 0.911 10 0 BCAERN C[C@@H](O)C1CCN(c2nccc(CO)n2)CC1 ZINC000341384725 132226417 /nfs/dbraw/zinc/22/64/17/132226417.db2.gz XOQYVUALGCVVIT-SECBINFHSA-N 0 0 237.303 0.566 10 0 BCAERN C[C@@H]1CN(c2nccc(CO)n2)CCS1 ZINC000341418932 132226490 /nfs/dbraw/zinc/22/64/90/132226490.db2.gz BQPSJPWFMUIZAW-MRVPVSSYSA-N 0 0 225.317 0.911 10 0 BCAERN c1cn2c(nnc2C2CC2)c(N2CCOCC2)n1 ZINC000302225700 132261949 /nfs/dbraw/zinc/26/19/49/132261949.db2.gz VNLCNKYIFQJIGU-UHFFFAOYSA-N 0 0 245.286 0.838 10 0 BCAERN Cn1cnc2nc(N3CCCCC3)[nH]c(=O)c21 ZINC000023115433 132286324 /nfs/dbraw/zinc/28/63/24/132286324.db2.gz SLBAZWWSHNNLPU-UHFFFAOYSA-N 0 0 233.275 0.647 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(N2CCCCC2)n1 ZINC000057330150 132301272 /nfs/dbraw/zinc/30/12/72/132301272.db2.gz LDTKHIMDYCSTBI-UHFFFAOYSA-N 0 0 233.275 0.716 10 0 BCAERN COc1nc(Cl)nc(N2CCOCC2)n1 ZINC000000053496 132312559 /nfs/dbraw/zinc/31/25/59/132312559.db2.gz QZVKLRQIMUKUBT-UHFFFAOYSA-N 0 0 230.655 0.370 10 0 BCAERN C[C@@H]1Oc2cc(N)ccc2N(CCCO)C1=O ZINC000011568836 132319642 /nfs/dbraw/zinc/31/96/42/132319642.db2.gz KYCAOUBDJRFROP-QMMMGPOBSA-N 0 0 236.271 0.765 10 0 BCAERN Nc1ccc2c(c1)OCC(=O)N2CCCO ZINC000011568795 132319767 /nfs/dbraw/zinc/31/97/67/132319767.db2.gz VTCDWOQODVVAFN-UHFFFAOYSA-N 0 0 222.244 0.377 10 0 BCAERN NC(=O)CCN1CC(=O)Nc2ccccc21 ZINC000014284274 132322660 /nfs/dbraw/zinc/32/26/60/132322660.db2.gz ZZDZSPVGXMDIPK-UHFFFAOYSA-N 0 0 219.244 0.321 10 0 BCAERN NC(=S)c1cccnc1N1CCC(O)CC1 ZINC000019517821 132325896 /nfs/dbraw/zinc/32/58/96/132325896.db2.gz HXJDWIXDFHNNGG-UHFFFAOYSA-N 0 0 237.328 0.677 10 0 BCAERN CC(=O)c1ccc(N2CCNC(=O)C2)cc1 ZINC000019871133 132328150 /nfs/dbraw/zinc/32/81/50/132328150.db2.gz DEQNBCXARRLYOK-UHFFFAOYSA-N 0 0 218.256 0.825 10 0 BCAERN CC[NH+]1CCN(c2ncncc2C(=O)[O-])CC1 ZINC000020385646 132331396 /nfs/dbraw/zinc/33/13/96/132331396.db2.gz SXMGKFPCXKTABP-UHFFFAOYSA-N 0 0 236.275 0.317 10 0 BCAERN Cc1ccc(N2CCS(=O)(=O)CC2)cc1N ZINC000034977877 132337306 /nfs/dbraw/zinc/33/73/06/132337306.db2.gz CFLQQLZGHUSDCV-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN Nc1cc2c(cc1N1CCOCC1)NC(=O)C2 ZINC000035345080 132338309 /nfs/dbraw/zinc/33/83/09/132338309.db2.gz CDKWULRSPLSDJU-UHFFFAOYSA-N 0 0 233.271 0.600 10 0 BCAERN Nc1ccc(N2CC[NH2+]CC2)c(C(=O)[O-])c1 ZINC000035576422 132338626 /nfs/dbraw/zinc/33/86/26/132338626.db2.gz YUYHNSIYKATXEU-UHFFFAOYSA-N 0 0 221.260 0.377 10 0 BCAERN Cc1c(N)cccc1N1CCS(=O)(=O)CC1 ZINC000036948301 132343061 /nfs/dbraw/zinc/34/30/61/132343061.db2.gz RNGWBAWTJZAFSJ-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN Cc1ccc(N2CCS(=O)(=O)CC2)c(N)c1 ZINC000037064687 132343274 /nfs/dbraw/zinc/34/32/74/132343274.db2.gz VXYJMXKDXWURHF-UHFFFAOYSA-N 0 0 240.328 0.812 10 0 BCAERN O=Cc1ccc(N2CCN(C=O)CC2)cc1 ZINC000039019226 132343636 /nfs/dbraw/zinc/34/36/36/132343636.db2.gz RLJBUQNWKLOTRV-UHFFFAOYSA-N 0 0 218.256 0.778 10 0 BCAERN CCNc1ncnc(N2CCN(C)CC2)c1N ZINC000040707226 132348264 /nfs/dbraw/zinc/34/82/64/132348264.db2.gz QEKPUAVFHDWBTK-UHFFFAOYSA-N 0 0 236.323 0.242 10 0 BCAERN C[C@@H]1COCCN1c1ncccc1CO ZINC000040877932 132348796 /nfs/dbraw/zinc/34/87/96/132348796.db2.gz VOYDTKKXZWMKHS-SECBINFHSA-N 0 0 208.261 0.799 10 0 BCAERN Cc1ccc(N2C(=O)COCC2=O)c(N)c1 ZINC000041044253 132349246 /nfs/dbraw/zinc/34/92/46/132349246.db2.gz PWDDIYRQTYDSIG-UHFFFAOYSA-N 0 0 220.228 0.467 10 0 BCAERN Nc1ccc(Cl)cc1N1C(=O)COCC1=O ZINC000041044247 132349318 /nfs/dbraw/zinc/34/93/18/132349318.db2.gz XZTHRLNWOPWISR-UHFFFAOYSA-N 0 0 240.646 0.812 10 0 BCAERN CNC(=O)CN1CCCc2cccc(N)c21 ZINC000042138166 132350964 /nfs/dbraw/zinc/35/09/64/132350964.db2.gz HOHWGYUKKKPKAG-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN C[C@H]1CC[C@@H](C(N)=O)CN1c1ncc(N)cn1 ZINC000042427796 132352027 /nfs/dbraw/zinc/35/20/27/132352027.db2.gz QSSNRHMZFHXZID-JGVFFNPUSA-N 0 0 235.291 0.149 10 0 BCAERN NC(=O)CC1CCN(c2ccc(N)cn2)CC1 ZINC000042427975 132352050 /nfs/dbraw/zinc/35/20/50/132352050.db2.gz VLHWVDXLRNNFEU-UHFFFAOYSA-N 0 0 234.303 0.756 10 0 BCAERN Nc1ncnc2nc(N3CCCCC3)ncc12 ZINC000049474023 132355916 /nfs/dbraw/zinc/35/59/16/132355916.db2.gz YPEZAJMOODCEGR-UHFFFAOYSA-N 0 0 230.275 0.992 10 0 BCAERN CCc1cc(N)nc(N2CCN(C)CC2)n1 ZINC000050846325 132359498 /nfs/dbraw/zinc/35/94/98/132359498.db2.gz MSXHQIXARZPCJS-UHFFFAOYSA-N 0 0 221.308 0.373 10 0 BCAERN [NH3+][C@H]1CCCN(c2cccc(C(=O)[O-])n2)C1 ZINC000051043504 132359699 /nfs/dbraw/zinc/35/96/99/132359699.db2.gz SMZNCGVIJXJJPH-QMMMGPOBSA-N 0 0 221.260 0.707 10 0 BCAERN CC(C)n1ccnc(N2CCC[C@H](O)C2)c1=O ZINC000061769131 132387312 /nfs/dbraw/zinc/38/73/12/132387312.db2.gz ZKAAQPRXEGPOJI-JTQLQIEISA-N 0 0 237.303 0.785 10 0 BCAERN NC(=O)[C@@H]1CN(C(=O)C2CC2)c2ccccc2O1 ZINC000070236906 132390782 /nfs/dbraw/zinc/39/07/82/132390782.db2.gz IWSHVLLEXYGFHW-NSHDSACASA-N 0 0 246.266 0.676 10 0 BCAERN Nc1ncc2c(=O)[nH]c(N3CCCCC3)nc2n1 ZINC000072416160 132397424 /nfs/dbraw/zinc/39/74/24/132397424.db2.gz DHMKGSHNICVEND-UHFFFAOYSA-N 0 0 246.274 0.286 10 0 BCAERN c1nc(N2CCOCC2)nc2c1CCC2 ZINC000072443389 132397534 /nfs/dbraw/zinc/39/75/34/132397534.db2.gz QDBGCQKGLOWABA-UHFFFAOYSA-N 0 0 205.261 0.802 10 0 BCAERN [NH3+][C@H](CC(=O)[O-])C(=O)N1CCCc2ccccc21 ZINC000082553979 132415037 /nfs/dbraw/zinc/41/50/37/132415037.db2.gz WVQBFYJTVDDRAC-SNVBAGLBSA-N 0 0 248.282 0.768 10 0 BCAERN OC[C@@H]1CN(c2cnc3c(n2)CCCC3)CCO1 ZINC000310981570 132428997 /nfs/dbraw/zinc/42/89/97/132428997.db2.gz TZEKMNURSZJNFL-JTQLQIEISA-N 0 0 249.314 0.553 10 0 BCAERN O=C(N[C@H]1CCCN(c2cccnn2)C1)C1CC1 ZINC000118673065 132438554 /nfs/dbraw/zinc/43/85/54/132438554.db2.gz BPFSOMDXWGJAFP-NSHDSACASA-N 0 0 246.314 0.972 10 0 BCAERN CC(=O)N(C)[C@H]1CCCN(c2cccnn2)C1 ZINC000122291583 132439125 /nfs/dbraw/zinc/43/91/25/132439125.db2.gz QMSOJIYXWDSIOE-NSHDSACASA-N 0 0 234.303 0.924 10 0 BCAERN CO[C@@H](C)C(=O)N1CC[C@H](CCO)C1 ZINC000162402197 133520522 /nfs/dbraw/zinc/52/05/22/133520522.db2.gz BRYRIUDSBCIUJG-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN CC(C)CS(=O)(=O)N1CC[C@@H](CCO)C1 ZINC000162378121 133520631 /nfs/dbraw/zinc/52/06/31/133520631.db2.gz FAOGNAQGQPNMEI-JTQLQIEISA-N 0 0 235.349 0.677 10 0 BCAERN CC(C)[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093285 133547057 /nfs/dbraw/zinc/54/70/57/133547057.db2.gz XJWQXBGYNPEXSM-NXEZZACHSA-N 0 0 215.293 0.498 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCSCC1 ZINC000334185749 133579298 /nfs/dbraw/zinc/57/92/98/133579298.db2.gz GFVHVYHIQWWCNV-UHFFFAOYSA-N 0 0 249.279 0.927 10 0 BCAERN C[C@@H](O)C[C@H](C)NC(=O)N1CCOCC1 ZINC000165184816 133633232 /nfs/dbraw/zinc/63/32/32/133633232.db2.gz LPBDMOQOELLHBL-DTWKUNHWSA-N 0 0 216.281 0.188 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ncc(Cl)s1 ZINC000351989819 134027076 /nfs/dbraw/zinc/02/70/76/134027076.db2.gz WPGDLUIGAOINMZ-RNFRBKRXSA-N 0 0 248.735 0.724 10 0 BCAERN CC1CC(NS(=O)(=O)[C@H]2CCCOC2)C1 ZINC000336008728 134049894 /nfs/dbraw/zinc/04/98/94/134049894.db2.gz DQZKOQONVYDFJL-RTBKNWGFSA-N 0 0 233.333 0.883 10 0 BCAERN COC1CCN(C(=O)N2CC[C@](C)(O)C2)CC1 ZINC000336054044 134065344 /nfs/dbraw/zinc/06/53/44/134065344.db2.gz GQBVQTSVSXNLMP-LBPRGKRZSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N1CC[C@H](N2CCOCC2)C1 ZINC000172745327 134269429 /nfs/dbraw/zinc/26/94/29/134269429.db2.gz DGJATYMOIJHMKI-GRYCIOLGSA-N 0 0 238.331 0.576 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1Cn1ccnc1 ZINC000173729636 134275189 /nfs/dbraw/zinc/27/51/89/134275189.db2.gz TVOFAVHVIAWSIB-VIFPVBQESA-N 0 0 229.305 0.307 10 0 BCAERN CCCC(=O)N1C[C@H](N2CCOCC2)[C@@H](C)C1 ZINC000173881354 134277833 /nfs/dbraw/zinc/27/78/33/134277833.db2.gz AUVKAMPGQQBLCS-RYUDHWBXSA-N 0 0 240.347 0.966 10 0 BCAERN CCn1ccnc1CS(=O)(=O)c1ncc[n-]1 ZINC000177512136 134298404 /nfs/dbraw/zinc/29/84/04/134298404.db2.gz IXXDISNPAQAJNE-UHFFFAOYSA-N 0 0 240.288 0.600 10 0 BCAERN O=C1OCC[C@H]1N1CC[N@@H+]2CCCC[C@H]2C1 ZINC000177758564 134300014 /nfs/dbraw/zinc/30/00/14/134300014.db2.gz JGFRXVGYAWSZFT-WDEREUQCSA-N 0 0 224.304 0.472 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCCn2ncnc21 ZINC000177610352 134300641 /nfs/dbraw/zinc/30/06/41/134300641.db2.gz UGSPLJWKIANLQV-HRDYMLBCSA-N 0 0 220.276 0.885 10 0 BCAERN O=C1NCC[C@H]1N1CC[C@@H](Oc2cccnc2)C1 ZINC000178211938 134305073 /nfs/dbraw/zinc/30/50/73/134305073.db2.gz OLQVPQJBRYLYOE-VXGBXAGGSA-N 0 0 247.298 0.423 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1C[C@@H]2CCCC[C@@H]2C1 ZINC000178323041 134308511 /nfs/dbraw/zinc/30/85/11/134308511.db2.gz RUKLWUXQYSZWOQ-OUAUKWLOSA-N 0 0 236.315 0.771 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178714891 134310609 /nfs/dbraw/zinc/31/06/09/134310609.db2.gz MDIHPOIOMKMNTA-DTWKUNHWSA-N 0 0 214.309 0.919 10 0 BCAERN CCNC(=O)CN[C@H](C)c1ncc(C)o1 ZINC000220894421 134313191 /nfs/dbraw/zinc/31/31/91/134313191.db2.gz MCNZBGJUTOIOPK-MRVPVSSYSA-N 0 0 211.265 0.770 10 0 BCAERN CNC(=O)[C@H](NC(=O)[C@H]1CC1(C)C)C(C)C ZINC000178853207 134315552 /nfs/dbraw/zinc/31/55/52/134315552.db2.gz PPHGVOXDTCZKBF-RKDXNWHRSA-N 0 0 226.320 0.919 10 0 BCAERN C[C@H](C(F)(F)F)S(=O)(=O)N(C)C ZINC000182355282 134344630 /nfs/dbraw/zinc/34/46/30/134344630.db2.gz UJKXFMXRKXPKKJ-SCSAIBSYSA-N 0 0 205.201 0.829 10 0 BCAERN C[C@H]1CCN(C(=O)Cc2cc[nH]n2)C[C@H]1O ZINC000221907234 134326556 /nfs/dbraw/zinc/32/65/56/134326556.db2.gz MTOLZNODXSIXFR-WCBMZHEXSA-N 0 0 223.276 0.182 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@@H]([C@@H](C)O)C1 ZINC000181049833 134333420 /nfs/dbraw/zinc/33/34/20/134333420.db2.gz NKEPMYPPZRXBRV-IVZWLZJFSA-N 0 0 215.293 0.498 10 0 BCAERN CCC(O)(CC)CN1CCCS(=O)(=O)CC1 ZINC000226014483 134358419 /nfs/dbraw/zinc/35/84/19/134358419.db2.gz MGQCSVHUVVVSFP-UHFFFAOYSA-N 0 0 249.376 0.658 10 0 BCAERN CCO[C@@H]1C[C@H](NC(N)=O)C12CCOCC2 ZINC000184707639 134368459 /nfs/dbraw/zinc/36/84/59/134368459.db2.gz HYHKZHLOXWQGBU-DTWKUNHWSA-N 0 0 228.292 0.629 10 0 BCAERN OC[C@H]1CN(C[C@@H]2CCCCO2)CCO1 ZINC000226813412 134369725 /nfs/dbraw/zinc/36/97/25/134369725.db2.gz XWKQMIRTKBCHEP-WDEREUQCSA-N 0 0 215.293 0.249 10 0 BCAERN COCCN1CCOC[C@@H]1c1nc(C)no1 ZINC000185083139 134373199 /nfs/dbraw/zinc/37/31/99/134373199.db2.gz HOZJGJJFSNDDSV-SECBINFHSA-N 0 0 227.264 0.398 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC(=O)[C@@H](C)C2)O1 ZINC000229495416 134454541 /nfs/dbraw/zinc/45/45/41/134454541.db2.gz OEDXJVRSBNSQMU-NGZCFLSTSA-N 0 0 225.288 0.991 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCNC(=O)CC1 ZINC000230171698 134486564 /nfs/dbraw/zinc/48/65/64/134486564.db2.gz LFLSNJBMBWGNDL-ZJUUUORDSA-N 0 0 224.304 0.771 10 0 BCAERN COC[C@H](CCO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000230174941 134486571 /nfs/dbraw/zinc/48/65/71/134486571.db2.gz NQVLCOFKZDZPLY-GARJFASQSA-N 0 0 229.320 0.936 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)C1CCCC1 ZINC000188927223 134538130 /nfs/dbraw/zinc/53/81/30/134538130.db2.gz QNKNJIRSAXIRCJ-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN CC[C@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188955034 134540451 /nfs/dbraw/zinc/54/04/51/134540451.db2.gz IHARICCVEZFDIF-DTWKUNHWSA-N 0 0 212.293 0.770 10 0 BCAERN CO[C@H](C)[C@H](C)NC(=O)NCC[C@@H](C)O ZINC000190677234 134562993 /nfs/dbraw/zinc/56/29/93/134562993.db2.gz TZOPNCXQRIKDID-HRDYMLBCSA-N 0 0 218.297 0.480 10 0 BCAERN CC(C)[C@H](CO)NS(=O)(=O)N(C)C(C)C ZINC000086129415 134589994 /nfs/dbraw/zinc/58/99/94/134589994.db2.gz JCZFQVUFBSXLKA-VIFPVBQESA-N 0 0 238.353 0.178 10 0 BCAERN CCN(CC(C)(C)O)C(=O)N1CCOCC1 ZINC000086273981 134595270 /nfs/dbraw/zinc/59/52/70/134595270.db2.gz OAELKZRIZAIKSJ-UHFFFAOYSA-N 0 0 230.308 0.531 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CCCN(C(N)=O)C1 ZINC000055174731 134776642 /nfs/dbraw/zinc/77/66/42/134776642.db2.gz SSYJKZCGPUNXIX-NXEZZACHSA-N 0 0 241.335 0.938 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)C1CC(C)(C)C1 ZINC000335658115 134851031 /nfs/dbraw/zinc/85/10/31/134851031.db2.gz VKMLJFBPDOAGJJ-MRVPVSSYSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@@H](NC(=O)[C@H](C)CS(C)(=O)=O)C1CC1 ZINC000176436952 134901104 /nfs/dbraw/zinc/90/11/04/134901104.db2.gz AGCDPDPOYQQXLB-HTQZYQBOSA-N 0 0 233.333 0.582 10 0 BCAERN CCOCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000070250896 134912709 /nfs/dbraw/zinc/91/27/09/134912709.db2.gz FORWXQPRMOGYDX-SECBINFHSA-N 0 0 228.292 0.102 10 0 BCAERN CCCOCC(=O)N1CC[C@H](CCO)C1 ZINC000230187226 135019858 /nfs/dbraw/zinc/01/98/58/135019858.db2.gz NCFZNLQGJDFIFV-SNVBAGLBSA-N 0 0 215.293 0.644 10 0 BCAERN O=C([C@H]1[C@@H]2CCCC[C@@H]21)N1CCO[C@H](CO)C1 ZINC000250885110 135060654 /nfs/dbraw/zinc/06/06/54/135060654.db2.gz WGKSVRGGIJLTKO-NNYUYHANSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCN1CCCC1=O ZINC000077365103 135062617 /nfs/dbraw/zinc/06/26/17/135062617.db2.gz HPZJLQABIYAEJY-QWRGUYRKSA-N 0 0 226.320 0.718 10 0 BCAERN C[C@@H]1COC[C@H](C)N1CC(=O)N(C)C1CC1 ZINC000077369972 135062639 /nfs/dbraw/zinc/06/26/39/135062639.db2.gz YOFMGBXZZPQUHN-AOOOYVTPSA-N 0 0 226.320 0.716 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCCS(C)(=O)=O ZINC000077369851 135063152 /nfs/dbraw/zinc/06/31/52/135063152.db2.gz KPAUMARPTYDUEL-UWVGGRQHSA-N 0 0 235.349 0.530 10 0 BCAERN COCCCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000077750637 135075803 /nfs/dbraw/zinc/07/58/03/135075803.db2.gz GFKNNBUNDVWRBC-QWRGUYRKSA-N 0 0 244.335 0.873 10 0 BCAERN OC[C@H](O)CSCC[C@H]1CCCO1 ZINC000086660274 135092546 /nfs/dbraw/zinc/09/25/46/135092546.db2.gz FZULNRAMMVTPFV-DTWKUNHWSA-N 0 0 206.307 0.642 10 0 BCAERN OC[C@H](O)CSc1nc(C2CC2)ns1 ZINC000086659981 135092569 /nfs/dbraw/zinc/09/25/69/135092569.db2.gz LKQJMNCLDAJXTF-LURJTMIESA-N 0 0 232.330 0.861 10 0 BCAERN CCCCNC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660351 135092696 /nfs/dbraw/zinc/09/26/96/135092696.db2.gz NIBZBAQZFSRZDA-DTWKUNHWSA-N 0 0 235.349 0.378 10 0 BCAERN CCCCCNC(=O)[C@H](C)SC[C@H](O)CO ZINC000086660071 135092748 /nfs/dbraw/zinc/09/27/48/135092748.db2.gz QTFHJQATASRTSU-VHSXEESVSA-N 0 0 249.376 0.768 10 0 BCAERN OC[C@@H]1CN(CCOCC(F)(F)F)CCO1 ZINC000086831792 135097611 /nfs/dbraw/zinc/09/76/11/135097611.db2.gz MYGRWJNPBNBQDC-QMMMGPOBSA-N 0 0 243.225 0.258 10 0 BCAERN C[C@H](CO)NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000253280846 135125621 /nfs/dbraw/zinc/12/56/21/135125621.db2.gz VYKBXPNHPUGSCN-IWSPIJDZSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC(=O)[C@H](C)C2)O1 ZINC000253285934 135126362 /nfs/dbraw/zinc/12/63/62/135126362.db2.gz OEDXJVRSBNSQMU-FXPVBKGRSA-N 0 0 225.288 0.991 10 0 BCAERN C[C@@H]1CSCCN1Cc1noc(CN)n1 ZINC000261537867 135175074 /nfs/dbraw/zinc/17/50/74/135175074.db2.gz WMYXZNLIGVGOMV-SSDOTTSWSA-N 0 0 228.321 0.466 10 0 BCAERN C[C@@H]1CCC[C@@H](NC(=O)[C@H](N)CC(N)=O)CC1 ZINC000261541310 135181108 /nfs/dbraw/zinc/18/11/08/135181108.db2.gz JSCAXQGWQAYMTM-OPRDCNLKSA-N 0 0 241.335 0.274 10 0 BCAERN C[C@@H]1C[C@@H]1CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000261559396 135200405 /nfs/dbraw/zinc/20/04/05/135200405.db2.gz ZARSTNDZHRFJRY-BWZBUEFSSA-N 0 0 218.247 0.756 10 0 BCAERN O=C([C@@H]1CCNCC1(F)F)N1CCCC1 ZINC000261559817 135200527 /nfs/dbraw/zinc/20/05/27/135200527.db2.gz ZJQRCNSIHCAUCF-QMMMGPOBSA-N 0 0 218.247 0.854 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCN(C)CC1 ZINC000163844399 135208704 /nfs/dbraw/zinc/20/87/04/135208704.db2.gz DAIRMSWDMLYDNL-ZJUUUORDSA-N 0 0 212.293 0.185 10 0 BCAERN CN(CC(F)F)C(=O)[C@H]1CC(F)(F)CN1 ZINC000261547020 135239601 /nfs/dbraw/zinc/23/96/01/135239601.db2.gz LONWEEMRMBLCFA-RXMQYKEDSA-N 0 0 228.189 0.707 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]([NH3+])C2CCOCC2)C[C@H]1C ZINC000261805729 135254840 /nfs/dbraw/zinc/25/48/40/135254840.db2.gz OLOVULMNRNLKBD-FOGDFJRCSA-N 0 0 240.347 0.855 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261855557 135257625 /nfs/dbraw/zinc/25/76/25/135257625.db2.gz BRGDSSZMIRSYGZ-DBIOUOCHSA-N 0 0 226.320 0.668 10 0 BCAERN CC(C)[C@@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261937476 135264358 /nfs/dbraw/zinc/26/43/58/135264358.db2.gz MMDVDJMTMCAMKM-UTUOFQBUSA-N 0 0 240.347 0.868 10 0 BCAERN CC[C@@H]1CCN(C(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000261981324 135268763 /nfs/dbraw/zinc/26/87/63/135268763.db2.gz RRPBXGWLOKDQGL-MXWKQRLJSA-N 0 0 226.320 0.622 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC1CCSCC1 ZINC000261991325 135269536 /nfs/dbraw/zinc/26/95/36/135269536.db2.gz SRPUZQOCSXWNQP-SCZZXKLOSA-N 0 0 244.360 0.375 10 0 BCAERN C[C@@H]1C[C@@H]1CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000262052710 135273302 /nfs/dbraw/zinc/27/33/02/135273302.db2.gz ZVGWSAHYRXVYPC-KYXWUPHJSA-N 0 0 212.293 0.136 10 0 BCAERN C[C@H]1CCCN1C(=O)[C@H]1NCCO[C@@H]1C ZINC000262129445 135280249 /nfs/dbraw/zinc/28/02/49/135280249.db2.gz GHSBAGGYBXJLGG-AEJSXWLSSA-N 0 0 212.293 0.374 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)C[C@H](C)O1 ZINC000262165922 135283053 /nfs/dbraw/zinc/28/30/53/135283053.db2.gz HHQPSCRPMNAFDV-DTWKUNHWSA-N 0 0 240.307 0.528 10 0 BCAERN CSC[C@@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262383686 135297997 /nfs/dbraw/zinc/29/79/97/135297997.db2.gz XFSRZBFKULUEGT-HLTSFMKQSA-N 0 0 232.349 0.231 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@@H]1CCCCO1 ZINC000084452967 135309102 /nfs/dbraw/zinc/30/91/02/135309102.db2.gz HGRMNEGVHDFKFU-ILDUYXDCSA-N 0 0 227.304 0.785 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@@H]1CCCOC1 ZINC000084453014 135310341 /nfs/dbraw/zinc/31/03/41/135310341.db2.gz HOHYHHVSAYIWKL-HSOILSAZSA-N 0 0 227.304 0.642 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@H]1CCSC1 ZINC000084453235 135313097 /nfs/dbraw/zinc/31/30/97/135313097.db2.gz WAPJDICJATTXRD-KYHHOPLUSA-N 0 0 229.345 0.969 10 0 BCAERN CN(CC1CC(O)C1)C(=O)c1cccn1C ZINC000084453216 135313247 /nfs/dbraw/zinc/31/32/47/135313247.db2.gz CVSWXNJHPJQEIR-UHFFFAOYSA-N 0 0 222.288 0.868 10 0 BCAERN OCCC[C@@H]1CCCN1c1nccn2cnnc12 ZINC000079472164 135322550 /nfs/dbraw/zinc/32/25/50/135322550.db2.gz FHYQZRZVIJCIGD-JTQLQIEISA-N 0 0 247.302 0.866 10 0 BCAERN O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)[C@@H]1CC(F)(F)CN1 ZINC000263126693 135334779 /nfs/dbraw/zinc/33/47/79/135334779.db2.gz BHBYGTQNFFSHAE-HXFLIBJXSA-N 0 0 246.257 0.420 10 0 BCAERN C[C@@]1(CNC(=O)[C@H]2CC(F)(F)CN2)CCOC1 ZINC000263248389 135342518 /nfs/dbraw/zinc/34/25/18/135342518.db2.gz PNEGEOAKEQYNNS-SCZZXKLOSA-N 0 0 248.273 0.526 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N[C@H]1CCSC1 ZINC000343122069 135358481 /nfs/dbraw/zinc/35/84/81/135358481.db2.gz PCSOSNBBQQPZSZ-CIUDSAMLSA-N 0 0 230.333 0.969 10 0 BCAERN Cn1cccc1C(=O)N1C[C@@H](F)C[C@H]1CO ZINC000334343369 135364464 /nfs/dbraw/zinc/36/44/64/135364464.db2.gz QXKOTSAPISSCSE-IUCAKERBSA-N 0 0 226.251 0.570 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](C)[C@H]2CO)O1 ZINC000299898361 135381191 /nfs/dbraw/zinc/38/11/91/135381191.db2.gz YCJGJJNTTUQNTM-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN CCCS(=O)(=O)N1CCn2ccnc2C1 ZINC000074785248 135390684 /nfs/dbraw/zinc/39/06/84/135390684.db2.gz BFTPOMRHFYAPQU-UHFFFAOYSA-N 0 0 229.305 0.439 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)NC1CCC1 ZINC000334390922 135399760 /nfs/dbraw/zinc/39/97/60/135399760.db2.gz ULFMIKHVQIIKRE-VXNVDRBHSA-N 0 0 225.292 0.505 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000335923737 135424395 /nfs/dbraw/zinc/42/43/95/135424395.db2.gz UAMWEFXAQBLEDZ-DTWKUNHWSA-N 0 0 236.271 0.985 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000335913408 135424504 /nfs/dbraw/zinc/42/45/04/135424504.db2.gz XHAXUWPWWVMTON-IUCAKERBSA-N 0 0 212.293 0.816 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CC1CC1 ZINC000335924007 135424535 /nfs/dbraw/zinc/42/45/35/135424535.db2.gz BDXZKXGWWOQYMV-IONNQARKSA-N 0 0 210.277 0.570 10 0 BCAERN COC[C@H](O)CN(C)c1ccc2nccnc2n1 ZINC000083420335 135448594 /nfs/dbraw/zinc/44/85/94/135448594.db2.gz HQLRUMOLYPAVDF-SECBINFHSA-N 0 0 248.286 0.468 10 0 BCAERN COC[C@@H](O)CN(C)c1nc(C)ns1 ZINC000083649318 135453330 /nfs/dbraw/zinc/45/33/30/135453330.db2.gz UXKDZAVEQGIHPH-ZETCQYMHSA-N 0 0 217.294 0.290 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1ccncc1 ZINC000084225116 135467774 /nfs/dbraw/zinc/46/77/74/135467774.db2.gz FGZMYPJEXRASKO-GHMZBOCLSA-N 0 0 220.272 0.972 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC2(C)CC2)C1 ZINC000345338364 135471046 /nfs/dbraw/zinc/47/10/46/135471046.db2.gz YCXGQKGMNOPLGL-UWVGGRQHSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@]1(CO)CCOC1 ZINC000348231473 135485079 /nfs/dbraw/zinc/48/50/79/135485079.db2.gz XYHXBLWSJXABNS-JFGNBEQYSA-N 0 0 227.304 0.690 10 0 BCAERN Cc1c[nH]cc(C(=O)N[C@H]2CCO[C@H]2C)c1=O ZINC000344766981 135793918 /nfs/dbraw/zinc/79/39/18/135793918.db2.gz YBIGSLDSLXSLFT-WPRPVWTQSA-N 0 0 236.271 0.591 10 0 BCAERN O=C(N1CCSCC1)N1CCC[C@@H](O)C1 ZINC000335067244 135883241 /nfs/dbraw/zinc/88/32/41/135883241.db2.gz UWNCVUHUCKGPBX-SECBINFHSA-N 0 0 230.333 0.612 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)Cc2ccn(C)n2)C1 ZINC000335553687 136098738 /nfs/dbraw/zinc/09/87/38/136098738.db2.gz PBSKFRBOAREMFN-ONGXEEELSA-N 0 0 237.303 0.192 10 0 BCAERN CCN(C)C(=O)C[N@@H+]1CCC[C@@H](O)[C@@H]1C ZINC000335595253 136104495 /nfs/dbraw/zinc/10/44/95/136104495.db2.gz AOWZRSBVEPSYFT-VHSXEESVSA-N 0 0 214.309 0.310 10 0 BCAERN CCN(C)C(=O)C[N@@H+]1CCC[C@H](O)[C@@H]1C ZINC000335595252 136104656 /nfs/dbraw/zinc/10/46/56/136104656.db2.gz AOWZRSBVEPSYFT-UWVGGRQHSA-N 0 0 214.309 0.310 10 0 BCAERN O=C(C1CC2(CCC2)C1)N1CCO[C@H](CO)C1 ZINC000335564688 136107221 /nfs/dbraw/zinc/10/72/21/136107221.db2.gz FFXQHQLOELAUJK-NSHDSACASA-N 0 0 239.315 0.786 10 0 BCAERN CCOC(=O)CN(C[C@H]1CNC(=O)O1)C1CC1 ZINC000050063843 322848829 /nfs/dbraw/zinc/84/88/29/322848829.db2.gz WFZXUMIDDWJFNC-SECBINFHSA-N 0 0 242.275 0.122 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccnc1 ZINC000281641715 397756180 /nfs/dbraw/zinc/75/61/80/397756180.db2.gz AUENIMUZRKRMOZ-WCBMZHEXSA-N 0 0 233.271 0.479 10 0 BCAERN COC(=O)c1cn(C[C@H](O)C(C)C)nn1 ZINC000300826542 397777603 /nfs/dbraw/zinc/77/76/03/397777603.db2.gz BPSJKGBVFINDCB-QMMMGPOBSA-N 0 0 213.237 0.082 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000103393138 397779272 /nfs/dbraw/zinc/77/92/72/397779272.db2.gz DTNHKGTWWLKWFA-ZJUUUORDSA-N 0 0 243.303 0.681 10 0 BCAERN Cc1cnc(NC(=O)[C@@H]2CNC(=O)C2)s1 ZINC000110343555 397812268 /nfs/dbraw/zinc/81/22/68/397812268.db2.gz FFJVTNDEANRUSW-LURJTMIESA-N 0 0 225.273 0.526 10 0 BCAERN C[C@]1(c2ccc(O)cc2)NNC(=O)CO1 ZINC000098084847 397812746 /nfs/dbraw/zinc/81/27/46/397812746.db2.gz GKJYQBFMKOVBMW-JTQLQIEISA-N 0 0 208.217 0.216 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1CCn1cccn1 ZINC000186335418 397877380 /nfs/dbraw/zinc/87/73/80/397877380.db2.gz ZRBMKKKILCTAIR-GFCCVEGCSA-N 0 0 237.303 0.911 10 0 BCAERN C[C@@H]1C[C@H](C)[C@@H](C)[N@H+](C[C@@H](O)C(=O)[O-])C1 ZINC000306868725 397927244 /nfs/dbraw/zinc/92/72/44/397927244.db2.gz QXPJERPNSANZSK-UTINFBMNSA-N 0 0 215.293 0.798 10 0 BCAERN CCOC(=O)N1CCO[C@H](c2cnno2)CC1 ZINC000616686391 397928431 /nfs/dbraw/zinc/92/84/31/397928431.db2.gz JHAYIUUGNRJRNY-QMMMGPOBSA-N 0 0 241.247 0.990 10 0 BCAERN C[C@H]1C(=O)NNC12CCC1(CC2)OCCO1 ZINC000575451068 397938291 /nfs/dbraw/zinc/93/82/91/397938291.db2.gz ZSCJXDACVMORBZ-QMMMGPOBSA-N 0 0 226.276 0.313 10 0 BCAERN C[C@@H]1C[C@@H](N2CN[C@@H](C)C2=O)CS1 ZINC000307010594 397967805 /nfs/dbraw/zinc/96/78/05/397967805.db2.gz JVQIDPBYMBNDKH-GJMOJQLCSA-N 0 0 200.307 0.658 10 0 BCAERN CC1(O)CN(c2ccc(Br)nn2)C1 ZINC000575597763 398016672 /nfs/dbraw/zinc/01/66/72/398016672.db2.gz YMWKKOLFIHUCDN-UHFFFAOYSA-N 0 0 244.092 0.810 10 0 BCAERN CC(C)(C)OC(=O)Cn1ccc(N)nc1=O ZINC000197448270 397988888 /nfs/dbraw/zinc/98/88/88/397988888.db2.gz NLIVDDNCTOPEAL-UHFFFAOYSA-N 0 0 225.248 0.167 10 0 BCAERN CC(C)[C@@H](O)C[C@H]1CCS(=O)(=O)C1 ZINC000043658033 398069981 /nfs/dbraw/zinc/06/99/81/398069981.db2.gz BDPHUTJVICINAN-BDAKNGLRSA-N 0 0 206.307 0.828 10 0 BCAERN [NH3+][C@H](CCn1cnc2ccccc21)C(=O)[O-] ZINC000062535359 398070703 /nfs/dbraw/zinc/07/07/03/398070703.db2.gz CQVUDPOAHFIFAF-MRVPVSSYSA-N 0 0 219.244 0.838 10 0 BCAERN c1nnc2ccc(N3CCCCN3)nn12 ZINC000650293636 398073592 /nfs/dbraw/zinc/07/35/92/398073592.db2.gz JXICHCVLVCSWLW-UHFFFAOYSA-N 0 0 204.237 0.229 10 0 BCAERN Cc1nc(=NC(=O)[C@H]2CCC[NH2+][C@@H]2C)s[n-]1 ZINC000384212304 398075405 /nfs/dbraw/zinc/07/54/05/398075405.db2.gz BVLLZIMHGWULIC-SVRRBLITSA-N 0 0 240.332 0.595 10 0 BCAERN COC(=O)C1=C(C)N2CCC[C@@]2(C(=O)CO)C1 ZINC000584658747 398082468 /nfs/dbraw/zinc/08/24/68/398082468.db2.gz MRXPSAUSCFYGEU-LBPRGKRZSA-N 0 0 239.271 0.233 10 0 BCAERN CCN(CC)C(=O)N1C[C@@H]2OCCN(C)[C@H]2C1 ZINC000128781820 398103527 /nfs/dbraw/zinc/10/35/27/398103527.db2.gz MQQDVLWTLGRDTO-QWRGUYRKSA-N 0 0 241.335 0.463 10 0 BCAERN CC(=O)NC1CN(c2cc(C#N)cc(C)n2)C1 ZINC000388524254 398106830 /nfs/dbraw/zinc/10/68/30/398106830.db2.gz QUCKHRCRUDXGGD-UHFFFAOYSA-N 0 0 230.271 0.586 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CC=CCC1)C(N)=O ZINC000291602720 398097226 /nfs/dbraw/zinc/09/72/26/398097226.db2.gz GJUPJGBNWFSQLS-BDAKNGLRSA-N 0 0 210.277 0.723 10 0 BCAERN COc1cccc2c1CC(=O)N(C)C2=O ZINC000521402055 398111845 /nfs/dbraw/zinc/11/18/45/398111845.db2.gz SZLDIUFMECMSJF-UHFFFAOYSA-N 0 0 205.213 0.850 10 0 BCAERN CN1C(=O)C[C@@H](NC/C=C/Cl)C1=O ZINC000234309668 398112238 /nfs/dbraw/zinc/11/22/38/398112238.db2.gz ALPANHMWHVLMGW-YRFDSLTASA-N 0 0 202.641 0.086 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000572006459 398129457 /nfs/dbraw/zinc/12/94/57/398129457.db2.gz ZJPYCOARFUECKV-PSASIEDQSA-N 0 0 248.286 0.182 10 0 BCAERN CNS(=O)(=O)c1c(C)cccc1N ZINC000035346784 173407883 /nfs/dbraw/zinc/40/78/83/173407883.db2.gz UBRKPYVNXKIYSQ-UHFFFAOYSA-N 0 0 200.263 0.485 10 0 BCAERN OC[C@@H](O)CSc1ncnc2c1CCC2 ZINC000086659848 322869070 /nfs/dbraw/zinc/86/90/70/322869070.db2.gz VXXHALZJDLRQOL-SSDOTTSWSA-N 0 0 226.301 0.411 10 0 BCAERN CC(C)[NH2+][C@@](C)(C(N)=O)c1ccncc1 ZINC000037446577 167136377 /nfs/dbraw/zinc/13/63/77/167136377.db2.gz NTCBNPGAELBLJP-LLVKDONJSA-N 0 0 207.277 0.780 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)C ZINC000300941390 487560022 /nfs/dbraw/zinc/56/00/22/487560022.db2.gz XWSNPAPYIMAPGH-SECBINFHSA-N 0 0 219.281 0.036 10 0 BCAERN CC(C)OCC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000335476773 167180528 /nfs/dbraw/zinc/18/05/28/167180528.db2.gz YAFQCDMKWUKYMC-VHSXEESVSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)OCC(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000122260099 167184217 /nfs/dbraw/zinc/18/42/17/167184217.db2.gz GMMKDMXDBFEXMJ-JTQLQIEISA-N 0 0 214.309 0.574 10 0 BCAERN COC(=O)[C@H]1COCCN1C(=O)C1CC(C)C1 ZINC000530762285 322892576 /nfs/dbraw/zinc/89/25/76/322892576.db2.gz AWZCQWRRUSNPRN-UDNWOFFPSA-N 0 0 241.287 0.433 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337801454 167191484 /nfs/dbraw/zinc/19/14/84/167191484.db2.gz ZCWPLZAATFOHRK-BDAKNGLRSA-N 0 0 228.292 0.195 10 0 BCAERN CCCNC(=O)CNc1nccnc1C(C)C ZINC000413031222 487572653 /nfs/dbraw/zinc/57/26/53/487572653.db2.gz WZTOASCVBGNXOS-UHFFFAOYSA-N 0 0 236.319 1.538 10 0 BCAERN COC[C@H](C)NCc1nnnn1C(C)C ZINC000393627524 487576884 /nfs/dbraw/zinc/57/68/84/487576884.db2.gz HCUWRXSDMPVOOH-QMMMGPOBSA-N 0 0 213.285 0.379 10 0 BCAERN CC(C)OC[C@@H](O)CN[C@@H](C)c1nncn1C ZINC000050418666 167260487 /nfs/dbraw/zinc/26/04/87/167260487.db2.gz NIPCWLXUFCOFLQ-UWVGGRQHSA-N 0 0 242.323 0.252 10 0 BCAERN CC(C)[C@@H]([NH3+])CC(=O)N([C@H](C)C(=O)[O-])C1CC1 ZINC000383156214 487589623 /nfs/dbraw/zinc/58/96/23/487589623.db2.gz MYXQWTGPSZVESO-SCZZXKLOSA-N 0 0 242.319 0.824 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N([C@H](C)C(=O)[O-])C1CC1 ZINC000383156213 487589828 /nfs/dbraw/zinc/58/98/28/487589828.db2.gz MYXQWTGPSZVESO-PSASIEDQSA-N 0 0 242.319 0.824 10 0 BCAERN CC(C)S(=O)(=O)N1CCN2C(=O)CC[C@@H]2C1 ZINC000040848908 167318895 /nfs/dbraw/zinc/31/88/95/167318895.db2.gz HJSZPMUUGJDPPW-SECBINFHSA-N 0 0 246.332 0.031 10 0 BCAERN CC1CCN([C@@H]2C[NH2+]C[C@@H](C(=O)[O-])C2)CC1 ZINC000536960448 487605400 /nfs/dbraw/zinc/60/54/00/487605400.db2.gz VPAQORSUNWEZMY-QWRGUYRKSA-N 0 0 226.320 0.781 10 0 BCAERN CC(C)SCCN1CCO[C@@H](CO)C1 ZINC000336690265 167325691 /nfs/dbraw/zinc/32/56/91/167325691.db2.gz OQRCYBZPPXPWBE-SNVBAGLBSA-N 0 0 219.350 0.821 10 0 BCAERN CCS(=O)(=O)c1ccc(N)nc1C ZINC000584880666 409711852 /nfs/dbraw/zinc/71/18/52/409711852.db2.gz AKJTVDRRFBKQNI-UHFFFAOYSA-N 0 0 200.263 0.766 10 0 BCAERN NC(=O)N1CCC[C@@H](c2ccc(N)nc2)C1 ZINC000616619254 409872196 /nfs/dbraw/zinc/87/21/96/409872196.db2.gz DJCVOADGERAZIS-SECBINFHSA-N 0 0 220.276 0.922 10 0 BCAERN C[C@@]1(CNC(=O)[C@@H]2COCCN2)CC1(F)F ZINC000662873846 409960767 /nfs/dbraw/zinc/96/07/67/409960767.db2.gz DUZRSVIYJAXKLX-CBAPKCEASA-N 0 0 234.246 0.136 10 0 BCAERN C[C@]1(CNC(=O)[C@@H]2COCCN2)CC1(F)F ZINC000662873847 409961012 /nfs/dbraw/zinc/96/10/12/409961012.db2.gz DUZRSVIYJAXKLX-IONNQARKSA-N 0 0 234.246 0.136 10 0 BCAERN COCCOCC(=O)NCC[C@@H]1CCCO1 ZINC000221419339 487613054 /nfs/dbraw/zinc/61/30/54/487613054.db2.gz XHXKHIJVYLNBHE-JTQLQIEISA-N 0 0 231.292 0.335 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccc(N)nc2)C1 ZINC000616612071 410184907 /nfs/dbraw/zinc/18/49/07/410184907.db2.gz ZCRXEYAUQBQDOW-VIFPVBQESA-N 0 0 241.316 0.413 10 0 BCAERN COC[C@H](C)NC(=O)[C@@H](N)C(F)(F)F ZINC000309016529 410197183 /nfs/dbraw/zinc/19/71/83/410197183.db2.gz UPKSTGSSSHOHLE-CRCLSJGQSA-N 0 0 214.187 0.027 10 0 BCAERN Cn1nccc(NCC(=O)OC(C)(C)C)c1=O ZINC000142035206 410520107 /nfs/dbraw/zinc/52/01/07/410520107.db2.gz PPRKFFQYYBBDTA-UHFFFAOYSA-N 0 0 239.275 0.534 10 0 BCAERN CC(C)(C)NC(=O)N[C@H]1CCc2ncnn2C1 ZINC000151742545 166623710 /nfs/dbraw/zinc/62/37/10/166623710.db2.gz XWJNDSPBXHRPJQ-QMMMGPOBSA-N 0 0 237.307 0.691 10 0 BCAERN CC(C)(C)OC(=O)C[C@H]([NH3+])CC(=O)[O-] ZINC000034212908 166640569 /nfs/dbraw/zinc/64/05/69/166640569.db2.gz AHBISXSASJMHLS-ZCFIWIBFSA-N 0 0 203.238 0.520 10 0 BCAERN Cc1ccc(C(=O)N[C@@H]2CCCNC2=O)cc1N ZINC000038676325 410759803 /nfs/dbraw/zinc/75/98/03/410759803.db2.gz YTNNYEYBKZCDEO-LLVKDONJSA-N 0 0 247.298 0.586 10 0 BCAERN COCC1(CNC(=O)[C@H]2CC(F)(F)CN2)CC1 ZINC000655490981 410810489 /nfs/dbraw/zinc/81/04/89/410810489.db2.gz YACNNLHQENBVJZ-MRVPVSSYSA-N 0 0 248.273 0.526 10 0 BCAERN CCCC[C@@H](NC(=O)C[NH2+]C1CC1)C(=O)[O-] ZINC000040482459 410876453 /nfs/dbraw/zinc/87/64/53/410876453.db2.gz QUJWXLACXQQHJG-SECBINFHSA-N 0 0 228.292 0.498 10 0 BCAERN CC(C)C[NH2+]C1(C(=O)[O-])CCN(C)CC1 ZINC000037965398 167003806 /nfs/dbraw/zinc/00/38/06/167003806.db2.gz LGKBJPJWNIYARF-UHFFFAOYSA-N 0 0 214.309 0.781 10 0 BCAERN CC(C)C[NH2+][C@]1(C(=O)[O-])CCN(C)C1 ZINC000061991568 167015744 /nfs/dbraw/zinc/01/57/44/167015744.db2.gz XIKCXZHBOAOGJJ-SNVBAGLBSA-N 0 0 200.282 0.391 10 0 BCAERN CC(C)NC(=O)Cn1c2cc(N)ccc2oc1=O ZINC000035059136 167065666 /nfs/dbraw/zinc/06/56/66/167065666.db2.gz VONLYRPWZZQQKH-UHFFFAOYSA-N 0 0 249.270 0.701 10 0 BCAERN CC(C)NC(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000306743431 167069679 /nfs/dbraw/zinc/06/96/79/167069679.db2.gz XFXFYPHKUSMANE-DTWKUNHWSA-N 0 0 200.282 0.950 10 0 BCAERN CC(C)NC(=O)NC[C@@H]1CCS(=O)(=O)C1 ZINC000040168789 167072613 /nfs/dbraw/zinc/07/26/13/167072613.db2.gz HCNZQOCJFYRVNP-QMMMGPOBSA-N 0 0 234.321 0.129 10 0 BCAERN CC(C)NC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000040168791 167074084 /nfs/dbraw/zinc/07/40/84/167074084.db2.gz HCNZQOCJFYRVNP-MRVPVSSYSA-N 0 0 234.321 0.129 10 0 BCAERN CC(C)Nc1ccc(S(N)(=O)=O)cc1N ZINC000036926789 167146241 /nfs/dbraw/zinc/14/62/41/167146241.db2.gz RDEZVFCCQUMTGA-UHFFFAOYSA-N 0 0 229.305 0.737 10 0 BCAERN CC(C)Nc1ncnc2c1ncn2CCC(N)=O ZINC000116400871 167151980 /nfs/dbraw/zinc/15/19/80/167151980.db2.gz BLIRHAAJRFLYNX-UHFFFAOYSA-N 0 0 248.290 0.522 10 0 BCAERN CC(C)OCC(=O)N1CCn2cnnc2C1 ZINC000122292195 167183006 /nfs/dbraw/zinc/18/30/06/167183006.db2.gz TYNHKYJMLBGKSW-UHFFFAOYSA-N 0 0 224.264 0.045 10 0 BCAERN CC(C)Oc1nc(N[C@@H](C)C(N)=O)ccc1N ZINC000035793970 167314304 /nfs/dbraw/zinc/31/43/04/167314304.db2.gz OGBMUECQNBRSHP-ZETCQYMHSA-N 0 0 238.291 0.737 10 0 BCAERN CC(C)Oc1nc(N[C@H](C)C(N)=O)ccc1N ZINC000035793974 167314868 /nfs/dbraw/zinc/31/48/68/167314868.db2.gz OGBMUECQNBRSHP-SSDOTTSWSA-N 0 0 238.291 0.737 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110368010 167366762 /nfs/dbraw/zinc/36/67/62/167366762.db2.gz NCIQEATYGMTQKN-RKDXNWHRSA-N 0 0 212.293 0.625 10 0 BCAERN CC(C)[C@@H](C)NC(=O)C(=O)Nc1ccn(C)n1 ZINC000077683887 167371839 /nfs/dbraw/zinc/37/18/39/167371839.db2.gz AKLCPVXPEDLLKC-MRVPVSSYSA-N 0 0 238.291 0.519 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)N1CCC1 ZINC000308146400 167384590 /nfs/dbraw/zinc/38/45/90/167384590.db2.gz LWGVCRLVQMUDHZ-MRVPVSSYSA-N 0 0 206.311 0.571 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)CCCC(=O)[O-] ZINC000049196639 167394581 /nfs/dbraw/zinc/39/45/81/167394581.db2.gz SJVRCHPCXZWGIK-SNVBAGLBSA-N 0 0 244.335 0.944 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)N1C[C@H](C(=O)[O-])CC1=O ZINC000049194593 167394627 /nfs/dbraw/zinc/39/46/27/167394627.db2.gz FCFZIRBJQFIAPY-NXEZZACHSA-N 0 0 242.319 0.506 10 0 BCAERN CC(C)[C@@H](C[NH+](C)C)NC(=O)NCCC(=O)[O-] ZINC000049230396 167395546 /nfs/dbraw/zinc/39/55/46/167395546.db2.gz TXOXHQLFLAKNRX-SECBINFHSA-N 0 0 245.323 0.347 10 0 BCAERN CCN(C[C@H]1CCOC1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361819 411085561 /nfs/dbraw/zinc/08/55/61/411085561.db2.gz HKKWGAAUWRAATQ-NXEZZACHSA-N 0 0 240.303 0.008 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)Cn2ccnc2)C1 ZINC000401893936 411170241 /nfs/dbraw/zinc/17/02/41/411170241.db2.gz IPAVMIWWKSYYQK-NXEZZACHSA-N 0 0 223.276 0.112 10 0 BCAERN COc1c(N)ncnc1N[C@H]1CCC[C@@H](O)C1 ZINC000656109860 411180531 /nfs/dbraw/zinc/18/05/31/411180531.db2.gz KFJRACMOXWDDJX-JGVFFNPUSA-N 0 0 238.291 0.783 10 0 BCAERN CC(C)[C@@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000128978754 411194051 /nfs/dbraw/zinc/19/40/51/411194051.db2.gz GJKCIRSYIOBNHM-WCBMZHEXSA-N 0 0 230.308 0.585 10 0 BCAERN CC(C)[C@H]([NH3+])CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000128978088 411194730 /nfs/dbraw/zinc/19/47/30/411194730.db2.gz GJKCIRSYIOBNHM-SCZZXKLOSA-N 0 0 230.308 0.585 10 0 BCAERN CC(C)n1ccnc(N2CC[C@@H](CO)C2)c1=O ZINC000061769695 167770934 /nfs/dbraw/zinc/77/09/34/167770934.db2.gz VBZNXQUVGDDTAC-SNVBAGLBSA-N 0 0 237.303 0.643 10 0 BCAERN COC(=O)[C@H]1NC[C@]12CC2(Cl)Cl ZINC000521400746 411211534 /nfs/dbraw/zinc/21/15/34/411211534.db2.gz OTZWPQBIEGJLER-INEUFUBQSA-N 0 0 210.060 0.695 10 0 BCAERN NS(=O)(=O)[C@H]1CCc2cc(O)ccc2C1 ZINC000521400726 411212029 /nfs/dbraw/zinc/21/20/29/411212029.db2.gz CNTHLDRMHZJWQG-JTQLQIEISA-N 0 0 227.285 0.538 10 0 BCAERN CCc1nnc(CN(C[C@@H](C)O)C2CC2)n1C ZINC000653899157 411214512 /nfs/dbraw/zinc/21/45/12/411214512.db2.gz ZOXLIAIQGMPQTK-SECBINFHSA-N 0 0 238.335 0.723 10 0 BCAERN CC(=O)N1CCOC[C@@H](c2ccc(N)nc2)C1 ZINC000616597411 411232176 /nfs/dbraw/zinc/23/21/76/411232176.db2.gz JBUKVJFWEABJIQ-NSHDSACASA-N 0 0 235.287 0.626 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ccnc(N)c1 ZINC000616648018 411232879 /nfs/dbraw/zinc/23/28/79/411232879.db2.gz JOZMTWKZAFFGRC-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1cc(N)n[nH]1 ZINC000616639838 411241822 /nfs/dbraw/zinc/24/18/22/411241822.db2.gz PFMULFMLENRXSX-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CC[C@@H](n2ccc(N)n2)C1 ZINC000616613123 411261305 /nfs/dbraw/zinc/26/13/05/411261305.db2.gz MTVWTZAHRLIHQU-SSDOTTSWSA-N 0 0 210.237 0.479 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccnc(N)c1 ZINC000616640476 411261545 /nfs/dbraw/zinc/26/15/45/411261545.db2.gz TYKJUNSSIUKOLP-SECBINFHSA-N 0 0 237.259 0.804 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)c1ccc(N)nc1 ZINC000050708285 411265110 /nfs/dbraw/zinc/26/51/10/411265110.db2.gz SYUGKGDOBGTEHY-SNVBAGLBSA-N 0 0 235.287 0.915 10 0 BCAERN CC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC ZINC000044699386 167857915 /nfs/dbraw/zinc/85/79/15/167857915.db2.gz RFUHJMNJCTZWHV-IUUOVRRDSA-N 0 0 215.293 0.591 10 0 in-vitro BCAERN CC1(C)C=C(S(C)(=O)=O)N2C(=O)C[C@@H]21 ZINC000104842416 167881954 /nfs/dbraw/zinc/88/19/54/167881954.db2.gz BBZOYZIFYCRPBG-ZCFIWIBFSA-N 0 0 215.274 0.513 10 0 BCAERN Cn1cc(C(=O)[O-])c(C[NH+]2CCCC2)n1 ZINC000575441533 411297941 /nfs/dbraw/zinc/29/79/41/411297941.db2.gz UAFQHPQGLONPLK-UHFFFAOYSA-N 0 0 209.249 0.714 10 0 BCAERN CCOC(=O)c1cn(C)nc1CN(C)C ZINC000575441496 411297973 /nfs/dbraw/zinc/29/79/73/411297973.db2.gz RSINHSRMLQAMNS-UHFFFAOYSA-N 0 0 211.265 0.658 10 0 BCAERN COCCOCc1nn(C)cc1C(=O)OC ZINC000575441593 411298031 /nfs/dbraw/zinc/29/80/31/411298031.db2.gz YYPJNRPMLDTTPS-UHFFFAOYSA-N 0 0 228.248 0.370 10 0 BCAERN Brc1ccc(-n2cncn2)nn1 ZINC000575451024 411307615 /nfs/dbraw/zinc/30/76/15/411307615.db2.gz WPPMUQGVYBJHDE-UHFFFAOYSA-N 0 0 226.037 0.820 10 0 BCAERN Nc1cccnc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000132358936 411322011 /nfs/dbraw/zinc/32/20/11/411322011.db2.gz LDUWIZKROPUEGL-DTWKUNHWSA-N 0 0 235.287 0.697 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC[C@]1(O)CCOC1 ZINC000403275848 411340672 /nfs/dbraw/zinc/34/06/72/411340672.db2.gz TZZISYOFRLHWAQ-SCVCMEIPSA-N 0 0 243.303 0.069 10 0 BCAERN CC1(NC(=O)c2nc(N)n[nH]2)CCCCC1 ZINC000055169609 168062384 /nfs/dbraw/zinc/06/23/84/168062384.db2.gz LZIHDVBMOKLAON-UHFFFAOYSA-N 0 0 223.280 0.840 10 0 BCAERN CC1=C(C(=O)[O-])N2C[C@@H]([NH3+])[C@@H]2SC1 ZINC000238245091 168080957 /nfs/dbraw/zinc/08/09/57/168080957.db2.gz NPKQMXWZPUPPDN-VDTYLAMSSA-N 0 0 200.263 0.061 10 0 BCAERN CC1=CC(=O)N([C@@H](CO)Cc2ccccc2)C1=O ZINC000063219136 168092120 /nfs/dbraw/zinc/09/21/20/168092120.db2.gz ZAZKKVWSHKKRPV-GFCCVEGCSA-N 0 0 245.278 0.905 10 0 BCAERN CC1=NS(=O)(=O)c2cc(O)ccc2N1 ZINC000039382066 168138035 /nfs/dbraw/zinc/13/80/35/168138035.db2.gz KCKUKOHHBNHACL-UHFFFAOYSA-N 0 0 212.230 0.925 10 0 BCAERN CC1CCN(C(=O)Cn2ccc(N)n2)CC1 ZINC000050465726 168171819 /nfs/dbraw/zinc/17/18/19/168171819.db2.gz SWVSPCFZCZSJLK-UHFFFAOYSA-N 0 0 222.292 0.724 10 0 BCAERN CC1CCN(C(=O)Cn2cc(N)cn2)CC1 ZINC000035320812 168172605 /nfs/dbraw/zinc/17/26/05/168172605.db2.gz NCAHARHJAFVELP-UHFFFAOYSA-N 0 0 222.292 0.724 10 0 BCAERN CC1CCN(C(=O)c2nonc2N)CC1 ZINC000003664258 168177289 /nfs/dbraw/zinc/17/72/89/168177289.db2.gz WKQUIBIJONDNFL-UHFFFAOYSA-N 0 0 210.237 0.524 10 0 BCAERN CCC(=O)C1(C(=O)OC)CCOCC1 ZINC000059756984 168198654 /nfs/dbraw/zinc/19/86/54/168198654.db2.gz UGDPPIJGLQLOQZ-UHFFFAOYSA-N 0 0 200.234 0.935 10 0 BCAERN CCC(=O)COc1nc(N)nc2nc[nH]c21 ZINC000013834530 168210146 /nfs/dbraw/zinc/21/01/46/168210146.db2.gz HKHVWPUUQMFZGF-UHFFFAOYSA-N 0 0 221.220 0.293 10 0 BCAERN CCC(=O)NCCc1nnc(N)s1 ZINC000020205987 168229810 /nfs/dbraw/zinc/22/98/10/168229810.db2.gz WFNVTCRBVVNOEJ-UHFFFAOYSA-N 0 0 200.267 0.189 10 0 BCAERN CCC(=O)c1ccccc1S(N)(=O)=O ZINC000054962330 168258539 /nfs/dbraw/zinc/25/85/39/168258539.db2.gz OTTQGWMXVGSRII-UHFFFAOYSA-N 0 0 213.258 0.927 10 0 BCAERN CCC(C)(C)NC(=O)[C@@H]1CSCN1 ZINC000019517738 168295422 /nfs/dbraw/zinc/29/54/22/168295422.db2.gz JJIKCOJFCYONGO-ZETCQYMHSA-N 0 0 202.323 0.954 10 0 BCAERN CC(C)[C@@H](O)C[N@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC000659801820 411457654 /nfs/dbraw/zinc/45/76/54/411457654.db2.gz NQXGGDXGWXIJKR-AEJSXWLSSA-N 0 0 215.293 0.798 10 0 BCAERN Nc1cccc(CC(=O)N[C@H]2CCCNC2=O)c1 ZINC000052923672 411458667 /nfs/dbraw/zinc/45/86/67/411458667.db2.gz QDEXHYOSUAAUHP-NSHDSACASA-N 0 0 247.298 0.206 10 0 BCAERN C[C@H]1CCCN(C(=O)N[C@@H]2CCNC2=O)C1 ZINC000657031250 411393880 /nfs/dbraw/zinc/39/38/80/411393880.db2.gz HTAZOLONMBLNIR-DTWKUNHWSA-N 0 0 225.292 0.316 10 0 BCAERN CC(C)N1CCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616645633 411410829 /nfs/dbraw/zinc/41/08/29/411410829.db2.gz GEMAHVYWLIONCO-VIFPVBQESA-N 0 0 210.281 0.774 10 0 BCAERN CCOC(=O)N1CCCOC[C@@H]1c1nc[nH]n1 ZINC000616648882 411411954 /nfs/dbraw/zinc/41/19/54/411411954.db2.gz XOMSRGPTKBYXCH-MRVPVSSYSA-N 0 0 240.263 0.725 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCC(F)(F)C1 ZINC000405124613 411418829 /nfs/dbraw/zinc/41/88/29/411418829.db2.gz YCAVQEZOOPIHFS-BDAKNGLRSA-N 0 0 248.273 0.621 10 0 BCAERN CC(=O)[C@@H](C)N1C[C@@H](CO)OC(C)(C)C1 ZINC000228918873 411435131 /nfs/dbraw/zinc/43/51/31/411435131.db2.gz QKPOKUUXOXITTN-SCZZXKLOSA-N 0 0 215.293 0.436 10 0 BCAERN C[C@@H]1C[C@H]1NCc1nnn(C(C)(C)C)n1 ZINC000657347146 411471956 /nfs/dbraw/zinc/47/19/56/411471956.db2.gz UYKHANUPPVKSOH-HTQZYQBOSA-N 0 0 209.297 0.926 10 0 BCAERN CCNC(=O)CC[N@@H+]1CC[C@@](CC)(C(=O)[O-])C1 ZINC000062936655 170051767 /nfs/dbraw/zinc/05/17/67/170051767.db2.gz SKEYTZYJQYBPAP-GFCCVEGCSA-N 0 0 242.319 0.699 10 0 BCAERN CCNC(=O)CN(C)Cc1ccc(NC)nc1 ZINC000050816402 170055130 /nfs/dbraw/zinc/05/51/30/170055130.db2.gz QOCZEUSOAHJQGI-UHFFFAOYSA-N 0 0 236.319 0.691 10 0 BCAERN CCNC(=O)CN(CC)c1ncc(N)cc1C ZINC000052813251 170058170 /nfs/dbraw/zinc/05/81/70/170058170.db2.gz JDJVBQFYKBJZCT-UHFFFAOYSA-N 0 0 236.319 0.935 10 0 BCAERN CCNC(=O)CN1CCC[C@H](n2cncn2)C1 ZINC000171635573 170059635 /nfs/dbraw/zinc/05/96/35/170059635.db2.gz YUMKTDGWPPNWBB-JTQLQIEISA-N 0 0 237.307 0.051 10 0 BCAERN CCNC(=O)CN1CCc2cc(N)ccc21 ZINC000019874945 170060768 /nfs/dbraw/zinc/06/07/68/170060768.db2.gz JFKNTVKWJRWOEC-UHFFFAOYSA-N 0 0 219.288 0.767 10 0 BCAERN CCNC(=O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000041363448 170061014 /nfs/dbraw/zinc/06/10/14/170061014.db2.gz DJJUCSCGGBGQJO-RKDXNWHRSA-N 0 0 200.282 0.232 10 0 BCAERN Cc1cnc(CN[C@@H]2CCNC2=O)s1 ZINC000657525373 411542898 /nfs/dbraw/zinc/54/28/98/411542898.db2.gz YVWUGAJKNHSHOA-SSDOTTSWSA-N 0 0 211.290 0.430 10 0 BCAERN CCNC(=O)Cn1c(CO)nc2cc(N)ccc21 ZINC000053736490 170070922 /nfs/dbraw/zinc/07/09/22/170070922.db2.gz OPLMZCFKNNAMAJ-UHFFFAOYSA-N 0 0 248.286 0.247 10 0 BCAERN CCNC(=O)N(CCO)c1ccccc1N ZINC000036743934 170072380 /nfs/dbraw/zinc/07/23/80/170072380.db2.gz NWPTYYWMMNZUEJ-UHFFFAOYSA-N 0 0 223.276 0.797 10 0 BCAERN CCNC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000172111027 170075314 /nfs/dbraw/zinc/07/53/14/170075314.db2.gz CTVUAFJVVLZETE-VIFPVBQESA-N 0 0 222.292 0.939 10 0 BCAERN CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000062875970 170085792 /nfs/dbraw/zinc/08/57/92/170085792.db2.gz VMENHNCKMXDBHD-BXKDBHETSA-N 0 0 242.319 0.698 10 0 BCAERN CCNC(=O)[C@@H](C)[NH+]1CCC(C(=O)[O-])CC1 ZINC000035083889 170085843 /nfs/dbraw/zinc/08/58/43/170085843.db2.gz HEQFZWDQVGTHJV-MRVPVSSYSA-N 0 0 228.292 0.308 10 0 BCAERN CCNC(=O)[C@@H](C)NCc1ccnc(C)n1 ZINC000038037969 170088184 /nfs/dbraw/zinc/08/81/84/170088184.db2.gz APCJPVWOEPKSBX-MRVPVSSYSA-N 0 0 222.292 0.399 10 0 BCAERN CCNC(=O)[C@H](C)[NH+]1CCC(C(=O)[O-])CC1 ZINC000035083890 170092700 /nfs/dbraw/zinc/09/27/00/170092700.db2.gz HEQFZWDQVGTHJV-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CCNC(=O)[C@H](C)Sc1nc(N)n[nH]1 ZINC000008292578 170096903 /nfs/dbraw/zinc/09/69/03/170096903.db2.gz UZLSHZSKGLIFMS-BYPYZUCNSA-N 0 0 215.282 0.004 10 0 BCAERN CCNC(=O)[C@H](C)NC1N=NC(=S)S1 ZINC000049219214 170096998 /nfs/dbraw/zinc/09/69/98/170096998.db2.gz LLRSQROIBMLHJN-BYPYZUCNSA-N 0 0 232.334 0.763 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N[C@@H](C(=O)[O-])C(C)(C)C ZINC000061297840 170107220 /nfs/dbraw/zinc/10/72/20/170107220.db2.gz NYKPJTGLAMGHOC-QMMMGPOBSA-N 0 0 244.335 0.990 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1C[C@H](C)[C@H](C(=O)[O-])C1 ZINC000104212916 170107260 /nfs/dbraw/zinc/10/72/60/170107260.db2.gz BNHNRXAZMDJVND-DTWKUNHWSA-N 0 0 242.319 0.554 10 0 BCAERN CC[NH2+]CCC(=O)N[C@@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070556451 170111451 /nfs/dbraw/zinc/11/14/51/170111451.db2.gz DLBCXEIFNVEQOT-VHSXEESVSA-N 0 0 242.319 0.746 10 0 BCAERN CCNCc1noc(-c2cnn(C)c2)n1 ZINC000051860510 170131514 /nfs/dbraw/zinc/13/15/14/170131514.db2.gz QUAYADUOROLAET-UHFFFAOYSA-N 0 0 207.237 0.580 10 0 BCAERN CCNCc1nnc([C@@H]2COCCO2)o1 ZINC000055305843 170131976 /nfs/dbraw/zinc/13/19/76/170131976.db2.gz AUYPRZOLOGFVMS-ZETCQYMHSA-N 0 0 213.237 0.267 10 0 BCAERN CCN[C@@H](C)c1nnc([C@H]2COCCO2)o1 ZINC000055305941 170143132 /nfs/dbraw/zinc/14/31/32/170143132.db2.gz ILAIZHMVCAESOK-JGVFFNPUSA-N 0 0 227.264 0.828 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N(CC(=O)[O-])CC1CC1 ZINC000061273338 170157115 /nfs/dbraw/zinc/15/71/15/170157115.db2.gz GEUVLXBAULLJFP-SECBINFHSA-N 0 0 242.319 0.698 10 0 BCAERN CCNc1cc(C)nc(CS(C)(=O)=O)n1 ZINC000052789417 170171968 /nfs/dbraw/zinc/17/19/68/170171968.db2.gz PLGAOUIJEBZTQR-UHFFFAOYSA-N 0 0 229.305 0.761 10 0 BCAERN CCNc1ccc(C(=O)N[C@H](C)C(N)=O)cn1 ZINC000050753809 170173399 /nfs/dbraw/zinc/17/33/99/170173399.db2.gz BGBSHGVBARBWDY-SSDOTTSWSA-N 0 0 236.275 0.117 10 0 BCAERN CCNc1ccc(C(=O)N[C@@H](C)C(=O)NC)cc1 ZINC000050787675 170173759 /nfs/dbraw/zinc/17/37/59/170173759.db2.gz VKVWGEHJKIAUME-VIFPVBQESA-N 0 0 249.314 0.983 10 0 BCAERN CCNc1n[n+]([O-])c2cccc(C)c2[n+]1[O-] ZINC000103065569 170175388 /nfs/dbraw/zinc/17/53/88/170175388.db2.gz BXTWHLLQDMOTBT-UHFFFAOYSA-N 0 0 220.232 0.242 10 0 BCAERN CCNc1ccnc(CS(C)(=O)=O)n1 ZINC000052789438 170175445 /nfs/dbraw/zinc/17/54/45/170175445.db2.gz JYGUFWHDAQBMGB-UHFFFAOYSA-N 0 0 215.278 0.453 10 0 BCAERN CCNc1nc(NC)nc2c1cnn2C ZINC000021929886 170177446 /nfs/dbraw/zinc/17/74/46/170177446.db2.gz VRZANRKUBLQREG-UHFFFAOYSA-N 0 0 206.253 0.837 10 0 BCAERN CCNc1ncccc1C(=O)N(C)C[C@H](C)O ZINC000051843725 170178401 /nfs/dbraw/zinc/17/84/01/170178401.db2.gz MOENTJBWGLEIEA-VIFPVBQESA-N 0 0 237.303 0.966 10 0 BCAERN CCNc1snnc1CN1CC[C@@H](O)C1 ZINC000061711590 170178811 /nfs/dbraw/zinc/17/88/11/170178811.db2.gz ZGLGQDVVNNFSEQ-SSDOTTSWSA-N 0 0 228.321 0.537 10 0 BCAERN CCOC(=O)/C(Cl)=C1\CCC(=O)N1 ZINC000090460907 170182297 /nfs/dbraw/zinc/18/22/97/170182297.db2.gz BFRSUJOWDFMEHA-ALCCZGGFSA-N 0 0 203.625 0.910 10 0 BCAERN CCOC(=O)C(=O)NCCc1cccs1 ZINC000020184838 170184428 /nfs/dbraw/zinc/18/44/28/170184428.db2.gz GQCLRAHUEUQFEI-UHFFFAOYSA-N 0 0 227.285 0.970 10 0 BCAERN CCOC(=O)CC(=O)Nc1cc(C)on1 ZINC000034428193 170197725 /nfs/dbraw/zinc/19/77/25/170197725.db2.gz GHJQJOUJIGRUBW-UHFFFAOYSA-N 0 0 212.205 0.875 10 0 BCAERN CCOC(=O)CC[N@H+](C)C[C@@H]1CCOCO1 ZINC000050067682 170203893 /nfs/dbraw/zinc/20/38/93/170203893.db2.gz KXQYBYDUSRGVJF-JTQLQIEISA-N 0 0 231.292 0.634 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H](C)COC ZINC000103521064 170214078 /nfs/dbraw/zinc/21/40/78/170214078.db2.gz RUADEEXZWJYCEE-MRVPVSSYSA-N 0 0 217.265 0.290 10 0 BCAERN CCOC(=O)CN(CC)[C@@H](C)C(=O)NC ZINC000050051538 170216537 /nfs/dbraw/zinc/21/65/37/170216537.db2.gz DORYXLPMILDLIJ-QMMMGPOBSA-N 0 0 216.281 0.006 10 0 BCAERN CCOC(=O)CN(CC)C(=O)c1cc(N)c[nH]1 ZINC000042553856 170216544 /nfs/dbraw/zinc/21/65/44/170216544.db2.gz ZMNHMBZEFPSYBG-UHFFFAOYSA-N 0 0 239.275 0.622 10 0 BCAERN CCOC(=O)CN(CC)[C@H](C)C(=O)NC ZINC000050051541 170216806 /nfs/dbraw/zinc/21/68/06/170216806.db2.gz DORYXLPMILDLIJ-MRVPVSSYSA-N 0 0 216.281 0.006 10 0 BCAERN CCOC(=O)CNC(=O)N(CCCO)C(C)C ZINC000042527555 170222982 /nfs/dbraw/zinc/22/29/82/170222982.db2.gz KFLDUDUKHSUTOM-UHFFFAOYSA-N 0 0 246.307 0.352 10 0 BCAERN CCOC(=O)CNC(CC)(CC)CO ZINC000053070608 170225577 /nfs/dbraw/zinc/22/55/77/170225577.db2.gz DTCDHQUNFQEYDD-UHFFFAOYSA-N 0 0 203.282 0.690 10 0 BCAERN CCOC(=O)COc1cn[nH]c(=O)c1Cl ZINC000091369043 170229352 /nfs/dbraw/zinc/22/93/52/170229352.db2.gz YRWMSROEWSBYDW-UHFFFAOYSA-N 0 0 232.623 0.778 10 0 BCAERN CCOC(=O)C[C@@H](C)N[C@@H](C)c1nncn1C ZINC000050418148 170231503 /nfs/dbraw/zinc/23/15/03/170231503.db2.gz WXEJMIVZRUZXLO-BDAKNGLRSA-N 0 0 240.307 0.807 10 0 BCAERN CCOC(=O)Cc1cc(N)c(C=O)cn1 ZINC000095773380 170235453 /nfs/dbraw/zinc/23/54/53/170235453.db2.gz ZCZXXXWNUGYWAD-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cc1cncc(N)c1C=O ZINC000095769146 170236507 /nfs/dbraw/zinc/23/65/07/170236507.db2.gz FDOJTALCPGJQJW-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cc1nc(OC)cc(OC)n1 ZINC000036421156 170236689 /nfs/dbraw/zinc/23/66/89/170236689.db2.gz MBIFTGLPQZUMGA-UHFFFAOYSA-N 0 0 226.232 0.599 10 0 BCAERN CCOC(=O)Cn1cnc(=O)c2ccccc21 ZINC000098180554 170237732 /nfs/dbraw/zinc/23/77/32/170237732.db2.gz XYTQXPSDLZLZBD-UHFFFAOYSA-N 0 0 232.239 0.960 10 0 BCAERN CCOC(=O)Cn1cnc2cncnc21 ZINC000001667240 170237791 /nfs/dbraw/zinc/23/77/91/170237791.db2.gz URAZDDGMVQJGCT-UHFFFAOYSA-N 0 0 206.205 0.389 10 0 BCAERN CCOC(=O)N(CC)[C@@H]1CCS(=O)(=O)C1 ZINC000070242013 170238640 /nfs/dbraw/zinc/23/86/40/170238640.db2.gz QKADVUARIVXOSI-MRVPVSSYSA-N 0 0 235.305 0.652 10 0 BCAERN CCOC(=O)N1CCC(=O)[C@]1(C)C(=O)OCC ZINC000098181416 170239102 /nfs/dbraw/zinc/23/91/02/170239102.db2.gz XMMQFJXJOMMXEH-LLVKDONJSA-N 0 0 243.259 0.740 10 0 BCAERN CCOC(=O)N1CC[C@H](C(=O)OC)C1 ZINC000088329823 170240027 /nfs/dbraw/zinc/24/00/27/170240027.db2.gz FEPWGCJDYYURLD-ZETCQYMHSA-N 0 0 201.222 0.638 10 0 BCAERN CCOC(=O)NC[C@@]1(C)OCC(C)(C)N1O ZINC000044699513 170242403 /nfs/dbraw/zinc/24/24/03/170242403.db2.gz XJIFLIAKMYYWND-SNVBAGLBSA-N 0 0 232.280 0.949 10 0 in-vitro BCAERN CCOC(=O)[C@@H](CC)Nc1nnns1 ZINC000196189799 170250918 /nfs/dbraw/zinc/25/09/18/170250918.db2.gz AWSNRKNRBDKFOS-RXMQYKEDSA-N 0 0 216.266 0.687 10 0 BCAERN CCOC(=O)[C@@H](N)CCOC1CCC1 ZINC000062595776 170252313 /nfs/dbraw/zinc/25/23/13/170252313.db2.gz BNAFCRSCIHGIST-VIFPVBQESA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@@H](N)CCN1CCO[C@@H](CC)C1 ZINC000062448782 170252620 /nfs/dbraw/zinc/25/26/20/170252620.db2.gz BNLFDMZGKYNDFR-QWRGUYRKSA-N 0 0 244.335 0.378 10 0 BCAERN CCOC(=O)[C@@H](N)CSCCOC ZINC000045550779 170254089 /nfs/dbraw/zinc/25/40/89/170254089.db2.gz BMIGIKSQDWPSTD-ZETCQYMHSA-N 0 0 207.295 0.256 10 0 BCAERN CCOC(=O)[C@@H](N)c1ccc(OC)c(O)c1 ZINC000037459946 170254774 /nfs/dbraw/zinc/25/47/74/170254774.db2.gz WPFDLIUWOUOHJG-JTQLQIEISA-N 0 0 225.244 0.964 10 0 BCAERN CCOC(=O)[C@@H](NCC1CC1)[C@@H]1CCOC1 ZINC000037968213 170255769 /nfs/dbraw/zinc/25/57/69/170255769.db2.gz JVPIRUWZYKOEID-MNOVXSKESA-N 0 0 227.304 0.954 10 0 BCAERN CCOC(=O)[C@@H](O)[C@H]1COC(C)(C)O1 ZINC000021996154 170256357 /nfs/dbraw/zinc/25/63/57/170256357.db2.gz HTZGTIDNENEORY-RQJHMYQMSA-N 0 0 204.222 0.062 10 0 BCAERN CCOC(=O)[C@@H]1OC(OCC)=CN1C ZINC000039099043 170260655 /nfs/dbraw/zinc/26/06/55/170260655.db2.gz WIMRLOUKCPZMGA-QMMMGPOBSA-N 0 0 201.222 0.673 10 0 BCAERN [NH3+]Cc1cc(C(=O)NCC[C@@H]2CCCO2)ccn1 ZINC000130140489 411560839 /nfs/dbraw/zinc/56/08/39/411560839.db2.gz ITSOSFSEGMTCOV-LBPRGKRZSA-N 0 0 249.314 0.839 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)NC(CC)CC ZINC000049372403 170267104 /nfs/dbraw/zinc/26/71/04/170267104.db2.gz SOAROVUJVGZVGW-VIFPVBQESA-N 0 0 244.335 0.832 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)N1CCCCC1 ZINC000049372582 170267911 /nfs/dbraw/zinc/26/79/11/170267911.db2.gz MCACWDOWEDHBSU-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN CCOC(=O)[C@H](C)N[C@H](C)C(=O)NCC(C)C ZINC000049372671 170267988 /nfs/dbraw/zinc/26/79/88/170267988.db2.gz CSTJEISGSJUANC-ZJUUUORDSA-N 0 0 244.335 0.688 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@@H](C)C(=O)OCC ZINC000014516373 170268473 /nfs/dbraw/zinc/26/84/73/170268473.db2.gz AYAHWQXUCZEGLE-OCAPTIKFSA-N 0 0 217.265 0.479 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)N(CC)CC ZINC000049373772 170268660 /nfs/dbraw/zinc/26/86/60/170268660.db2.gz HYJOMTLRHGTJRM-UWVGGRQHSA-N 0 0 244.335 0.785 10 0 BCAERN CCOC(=O)[C@H](CC)Nc1nnns1 ZINC000196189793 170272533 /nfs/dbraw/zinc/27/25/33/170272533.db2.gz AWSNRKNRBDKFOS-YFKPBYRVSA-N 0 0 216.266 0.687 10 0 BCAERN CCOC(=O)[C@H](N)COC[C@H]1CCCO1 ZINC000045476327 170275031 /nfs/dbraw/zinc/27/50/31/170275031.db2.gz HIIPQSBDRKOJRH-RKDXNWHRSA-N 0 0 217.265 0.072 10 0 BCAERN CCOC(=O)[C@H](N)c1cccc(OC)n1 ZINC000072201439 170276487 /nfs/dbraw/zinc/27/64/87/170276487.db2.gz HPSQQISEAPPGKO-SECBINFHSA-N 0 0 210.233 0.653 10 0 BCAERN CCOC(=O)[C@H](O)Cc1nccs1 ZINC000076164889 170278216 /nfs/dbraw/zinc/27/82/16/170278216.db2.gz VKBJGLGXYVCARV-ZCFIWIBFSA-N 0 0 201.247 0.610 10 0 BCAERN CCOC(=O)[C@H](O)[C@@H]1CCCCC1=O ZINC000003899101 170278344 /nfs/dbraw/zinc/27/83/44/170278344.db2.gz WVDWFVDYWPBRMC-VXNVDRBHSA-N 0 0 200.234 0.670 10 0 BCAERN CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cccc(O)c1 ZINC000096912843 170279031 /nfs/dbraw/zinc/27/90/31/170279031.db2.gz BRZDMYCGSFVPCE-GHMZBOCLSA-N 0 0 249.266 0.785 10 0 BCAERN CCOC(=O)[C@](N)(CC)Cc1c[nH]cn1 ZINC000169318637 170285633 /nfs/dbraw/zinc/28/56/33/170285633.db2.gz MJPSAKZJDVHCFS-JTQLQIEISA-N 0 0 211.265 0.623 10 0 BCAERN CCOC(=O)[C@]1(O)CCCCCOC1 ZINC000206577959 170286519 /nfs/dbraw/zinc/28/65/19/170286519.db2.gz YJYCUWMWQKFQJX-JTQLQIEISA-N 0 0 202.250 0.871 10 0 BCAERN CCOC(=O)[C@]12C=CC(=O)N[C@]1(O)CCCC2 ZINC000095883953 170286887 /nfs/dbraw/zinc/28/68/87/170286887.db2.gz XPTURZQOXLSXHN-RYUDHWBXSA-N 0 0 239.271 0.485 10 0 BCAERN CCOC(=O)[C@]1(O)c2ccccc2C(=O)N1C ZINC000098178120 170286946 /nfs/dbraw/zinc/28/69/46/170286946.db2.gz JILHGVIIRAXRTF-GFCCVEGCSA-N 0 0 235.239 0.480 10 0 BCAERN CCOC(=O)c1c[nH]c(=O)c(OCC)c1 ZINC000204913667 170289960 /nfs/dbraw/zinc/28/99/60/170289960.db2.gz AFMHBWWQPYINDI-UHFFFAOYSA-N 0 0 211.217 0.950 10 0 BCAERN CCOC(=O)c1cc(N)n(C(=O)OC)n1 ZINC000021985378 170292332 /nfs/dbraw/zinc/29/23/32/170292332.db2.gz OADQXZZMDYBNNH-UHFFFAOYSA-N 0 0 213.193 0.257 10 0 BCAERN CCOC(=O)c1nc2ncccc2c(=O)o1 ZINC000095830761 170307954 /nfs/dbraw/zinc/30/79/54/170307954.db2.gz OJGWLMIHLRBAAH-UHFFFAOYSA-N 0 0 220.184 0.760 10 0 BCAERN CCOC(CC[N@H+](CC(N)=O)C(C)C)OCC ZINC000104356124 170314947 /nfs/dbraw/zinc/31/49/47/170314947.db2.gz WBLVYWCSCWFGON-UHFFFAOYSA-N 0 0 246.351 0.971 10 0 BCAERN CCOCC(=O)N[C@H](C)c1nnc2n1CCC2 ZINC000070254982 170347479 /nfs/dbraw/zinc/34/74/79/170347479.db2.gz HHIBZPFKJZXHIF-MRVPVSSYSA-N 0 0 238.291 0.438 10 0 BCAERN CCOCC(=O)N[C@H]1CCCn2nc(C)nc21 ZINC000081580577 170347497 /nfs/dbraw/zinc/34/74/97/170347497.db2.gz AKKUSBNVIBYVQQ-VIFPVBQESA-N 0 0 238.291 0.574 10 0 BCAERN CCOCC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000310333631 170351255 /nfs/dbraw/zinc/35/12/55/170351255.db2.gz KRUNKPQSFPWYPU-VIFPVBQESA-N 0 0 242.319 0.301 10 0 BCAERN CCOCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112646667 170363224 /nfs/dbraw/zinc/36/32/24/170363224.db2.gz GEMYJSYCWZKGNX-VIFPVBQESA-N 0 0 238.291 0.136 10 0 BCAERN CCOCCN1CCN(C(=O)C2CC2)C[C@H]1C ZINC000117275548 170399861 /nfs/dbraw/zinc/39/98/61/170399861.db2.gz FBPHTQUZUUDZOV-LLVKDONJSA-N 0 0 240.347 0.966 10 0 BCAERN CCOCCNC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000071926795 170408406 /nfs/dbraw/zinc/40/84/06/170408406.db2.gz BGLNARUZIIFWOE-UWVGGRQHSA-N 0 0 230.308 0.890 10 0 BCAERN Cc1nc(CN[C@@H]2CCC(=O)N[C@@H]2C)co1 ZINC000660480402 411591288 /nfs/dbraw/zinc/59/12/88/411591288.db2.gz UFIPOTBPQPAPIF-GMSGAONNSA-N 0 0 223.276 0.740 10 0 BCAERN c1cn2c(n1)CC[C@H](Nc1cccnn1)C2 ZINC000381531606 411704493 /nfs/dbraw/zinc/70/44/93/411704493.db2.gz ZIFMKVCPJLRMKE-VIFPVBQESA-N 0 0 215.260 1.100 10 0 BCAERN Cc1cc2c(N[C@H]3CCOC[C@H]3O)nccn2n1 ZINC000624688586 411662171 /nfs/dbraw/zinc/66/21/71/411662171.db2.gz UYPPNINIUHDVPC-GXSJLCMTSA-N 0 0 248.286 0.599 10 0 BCAERN CO[C@H]1C[C@H](NC2N=NC(=S)S2)C1 ZINC000575580829 411679707 /nfs/dbraw/zinc/67/97/07/411679707.db2.gz HJUFPCWYUFMPRX-SYDPRGILSA-N 0 0 217.319 1.416 10 0 BCAERN CCOc1ccc(NC[C@H](O)CO)cc1 ZINC000037874613 170552894 /nfs/dbraw/zinc/55/28/94/170552894.db2.gz QSCCJXBPCGTOMT-JTQLQIEISA-N 0 0 211.261 0.850 10 0 BCAERN CCOc1ccc2c(c1)[nH]c(=O)[nH]c2=O ZINC000138787591 170567275 /nfs/dbraw/zinc/56/72/75/170567275.db2.gz WSVPSNJIEQKFKU-UHFFFAOYSA-N 0 0 206.201 0.615 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@]1(C)CCCC[NH2+]1 ZINC000133390021 411735896 /nfs/dbraw/zinc/73/58/96/411735896.db2.gz PCWBTRHNIQWBTC-SKDRFNHKSA-N 0 0 242.319 0.840 10 0 BCAERN CCOc1nc(N[C@H](C)C(=O)NC)ccc1N ZINC000042561154 170602872 /nfs/dbraw/zinc/60/28/72/170602872.db2.gz MYQOBAPSPVDSBU-SSDOTTSWSA-N 0 0 238.291 0.609 10 0 BCAERN CCOc1ncnc(NCCCOC)c1N ZINC000040757255 170605554 /nfs/dbraw/zinc/60/55/54/170605554.db2.gz ZGMWSDPOURETIG-UHFFFAOYSA-N 0 0 226.280 0.906 10 0 BCAERN Cc1nc(C)c(F)c(N[C@H](C)C[S@](C)=O)n1 ZINC000336756957 411759170 /nfs/dbraw/zinc/75/91/70/411759170.db2.gz YUIQAOMJLSZVBQ-ADNUTGFCSA-N 0 0 245.323 1.411 10 0 BCAERN Cc1nc(C)c(F)c(N[C@H](C)C[S@@](C)=O)n1 ZINC000336756952 411760229 /nfs/dbraw/zinc/76/02/29/411760229.db2.gz YUIQAOMJLSZVBQ-KXHHVGMCSA-N 0 0 245.323 1.411 10 0 BCAERN Cc1nc(Cl)nc(N[C@@H](C)CO)n1 ZINC000575492324 411760278 /nfs/dbraw/zinc/76/02/78/411760278.db2.gz BKSCVGZGVYOBJO-BYPYZUCNSA-N 0 0 202.645 0.626 10 0 BCAERN CCSc1nnc(N)n1C(=O)OC ZINC000039085149 170658315 /nfs/dbraw/zinc/65/83/15/170658315.db2.gz ZNQGDULSVPDLJP-UHFFFAOYSA-N 0 0 202.239 0.587 10 0 BCAERN CCOc1nccnc1N[C@@H]1C[C@H]1CO ZINC000378709333 411721122 /nfs/dbraw/zinc/72/11/22/411721122.db2.gz RXDPIZTUNMJKHB-JGVFFNPUSA-N 0 0 209.249 0.668 10 0 BCAERN O=C1NCC[C@H]1Nc1ccnc2cccnc21 ZINC000664133162 411863966 /nfs/dbraw/zinc/86/39/66/411863966.db2.gz DGHKILJHFSQDMX-SNVBAGLBSA-N 0 0 228.255 0.352 10 0 BCAERN O=C1NCC[C@H]1Nc1cnc2ccccc2n1 ZINC000664132389 411864790 /nfs/dbraw/zinc/86/47/90/411864790.db2.gz GKUVTFRPYQDMDR-SNVBAGLBSA-N 0 0 228.255 0.930 10 0 BCAERN CC[C@](C)(O)CN(C)Cc1cn(C)nn1 ZINC000661746282 411865223 /nfs/dbraw/zinc/86/52/23/411865223.db2.gz YRHUJGBJKPQBPT-JTQLQIEISA-N 0 0 212.297 0.408 10 0 BCAERN Cn1cc(NC2N=NC(=S)S2)nn1 ZINC000575469229 411835338 /nfs/dbraw/zinc/83/53/38/411835338.db2.gz UFORLFOBUQCSKG-UHFFFAOYSA-N 0 0 214.279 0.699 10 0 BCAERN CC(C)c1cc(N[C@@H]2CCNC2=O)ncn1 ZINC000664133705 411866919 /nfs/dbraw/zinc/86/69/19/411866919.db2.gz UJYQOSCBNONNPT-MRVPVSSYSA-N 0 0 220.276 0.900 10 0 BCAERN CC[C@@H](C)NC(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000336603613 170742421 /nfs/dbraw/zinc/74/24/21/170742421.db2.gz OJBNNEXQZJGRDF-KCJUWKMLSA-N 0 0 243.307 0.857 10 0 BCAERN CC(=O)N1CCC(c2cc(N)n[nH]2)CC1 ZINC000616619242 411851240 /nfs/dbraw/zinc/85/12/40/411851240.db2.gz DFHPPGSCQVBFCK-UHFFFAOYSA-N 0 0 208.265 0.718 10 0 BCAERN COC(=O)c1cc(Br)nnc1N ZINC000616568014 411855707 /nfs/dbraw/zinc/85/57/07/411855707.db2.gz WYPPJCNDMPMHTR-UHFFFAOYSA-N 0 0 232.037 0.608 10 0 BCAERN CC(=O)N1CCN[C@H](c2ccc(N)nc2)C1 ZINC000616635022 411855908 /nfs/dbraw/zinc/85/59/08/411855908.db2.gz HYEKKPRSCQMFTQ-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN CN(Cc1cn(C)nn1)C[C@@H]1CCC[C@@H](O)C1 ZINC000661743279 411863545 /nfs/dbraw/zinc/86/35/45/411863545.db2.gz FMTQXDSVBGHFMG-ZYHUDNBSSA-N 0 0 238.335 0.798 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCc1nnc(N)o1 ZINC000336645552 411903674 /nfs/dbraw/zinc/90/36/74/411903674.db2.gz AUSVEFKKFJLIOV-RQJHMYQMSA-N 0 0 224.264 0.704 10 0 BCAERN CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ccccn1 ZINC000664269232 411905652 /nfs/dbraw/zinc/90/56/52/411905652.db2.gz YHFXIAGRZBSMPM-BDAKNGLRSA-N 0 0 242.300 0.306 10 0 BCAERN COC(=O)N1CCC[C@@H](c2c[nH]nc2N)C1 ZINC000616618361 411910563 /nfs/dbraw/zinc/91/05/63/411910563.db2.gz QAQMKMYFFLMKPY-SSDOTTSWSA-N 0 0 224.264 0.938 10 0 BCAERN C[C@@H]1COC[C@]1(O)c1cnc(N)s1 ZINC000575531171 411911430 /nfs/dbraw/zinc/91/14/30/411911430.db2.gz NAIGMHHIYXPVRH-SVGQVSJJSA-N 0 0 200.263 0.579 10 0 BCAERN CC[C@@H](C)c1c(O)[nH]c(=S)[nH]c1=O ZINC000018205394 170801672 /nfs/dbraw/zinc/80/16/72/170801672.db2.gz NPJPORUORPNTHO-SCSAIBSYSA-N 0 0 200.263 0.591 10 0 BCAERN Nc1n[nH]c2cccc(-n3cncn3)c12 ZINC000584617886 411924958 /nfs/dbraw/zinc/92/49/58/411924958.db2.gz QJEOFRNWGNOLFW-UHFFFAOYSA-N 0 0 200.205 0.726 10 0 BCAERN CS(=O)(=O)N1CCC(c2c[nH]nc2N)CC1 ZINC000616620546 411872241 /nfs/dbraw/zinc/87/22/41/411872241.db2.gz PHGCJQRDKDIGGC-UHFFFAOYSA-N 0 0 244.320 0.131 10 0 BCAERN Nc1ncc(C[C@H]2COCCO2)s1 ZINC000575471129 411964224 /nfs/dbraw/zinc/96/42/24/411964224.db2.gz LQYSBNRJFXAJFG-LURJTMIESA-N 0 0 200.263 0.683 10 0 BCAERN CN1C[C@@H](CNc2nccn3cnnc23)CC1=O ZINC000664464289 411964665 /nfs/dbraw/zinc/96/46/65/411964665.db2.gz ZLCIXIWGSGCXCM-MRVPVSSYSA-N 0 0 246.274 0.015 10 0 BCAERN CN1C[C@H](CNc2nccn3cnnc23)CC1=O ZINC000664464291 411964834 /nfs/dbraw/zinc/96/48/34/411964834.db2.gz ZLCIXIWGSGCXCM-QMMMGPOBSA-N 0 0 246.274 0.015 10 0 BCAERN NC(=O)N1CCCC[C@@H](c2c[nH]nc2N)C1 ZINC000616630778 411972333 /nfs/dbraw/zinc/97/23/33/411972333.db2.gz RAPWEWNKWDEODG-SSDOTTSWSA-N 0 0 223.280 0.640 10 0 BCAERN NC(=O)N1CCC[C@H](c2ccc(N)nc2)C1 ZINC000616620013 411976564 /nfs/dbraw/zinc/97/65/64/411976564.db2.gz DJCVOADGERAZIS-VIFPVBQESA-N 0 0 220.276 0.922 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H](C)C(C)C ZINC000665847871 487621248 /nfs/dbraw/zinc/62/12/48/487621248.db2.gz DQQJBDHZRSHBGH-BDAKNGLRSA-N 0 0 203.282 0.809 10 0 BCAERN Nc1nn([C@H]2CCNC2=O)cc1Cl ZINC000575565860 411985866 /nfs/dbraw/zinc/98/58/66/411985866.db2.gz RQKRTFKGQMUZHU-YFKPBYRVSA-N 0 0 200.629 0.180 10 0 BCAERN Cc1nnc(NC2CC(CO)C2)nc1C ZINC000664644725 412005058 /nfs/dbraw/zinc/00/50/58/412005058.db2.gz HQQPJWSPWWZTRV-UHFFFAOYSA-N 0 0 208.265 0.671 10 0 BCAERN COc1ccnc(NC2CC(CO)C2)n1 ZINC000664645271 412005419 /nfs/dbraw/zinc/00/54/19/412005419.db2.gz OSWJBRNYPCWBGM-UHFFFAOYSA-N 0 0 209.249 0.668 10 0 BCAERN Nc1cc([C@@H]2CN(CCO)CCO2)ccn1 ZINC000616649467 411947430 /nfs/dbraw/zinc/94/74/30/411947430.db2.gz UXCXJDDNWFOMGS-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN Nc1cc([C@H]2CCCN2S(N)(=O)=O)ccn1 ZINC000616607261 411949974 /nfs/dbraw/zinc/94/99/74/411949974.db2.gz QBAMTZAGMPHMOH-MRVPVSSYSA-N 0 0 242.304 0.004 10 0 BCAERN Nc1ncn(CC(=O)N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000633561286 411950370 /nfs/dbraw/zinc/95/03/70/411950370.db2.gz JBMYDHBTFSGZLB-DJLDLDEBSA-N 0 0 235.291 0.165 10 0 BCAERN Nc1ccc([C@H]2CCS(=O)(=O)C2)cn1 ZINC000584628377 411960923 /nfs/dbraw/zinc/96/09/23/411960923.db2.gz LVYUCLWRHSIJKX-QMMMGPOBSA-N 0 0 212.274 0.566 10 0 BCAERN Nc1ccc([C@@H]2CCCN2S(N)(=O)=O)cn1 ZINC000616610129 411961298 /nfs/dbraw/zinc/96/12/98/411961298.db2.gz RSWRBCHGUYXVJI-QMMMGPOBSA-N 0 0 242.304 0.004 10 0 BCAERN CCc1nsc(NC[C@H]2CC(=O)N(C)C2)n1 ZINC000664457060 411963079 /nfs/dbraw/zinc/96/30/79/411963079.db2.gz OJXDXRRQUVDYGZ-SSDOTTSWSA-N 0 0 240.332 0.991 10 0 BCAERN Cc1cc(CO)cc(N2CCC[C@H]2CO)n1 ZINC000133985396 412022950 /nfs/dbraw/zinc/02/29/50/412022950.db2.gz QWIIKJHRJWNDJX-NSHDSACASA-N 0 0 222.288 0.843 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@@H](C)COC ZINC000106689484 170958235 /nfs/dbraw/zinc/95/82/35/170958235.db2.gz CZQQYJYLCLRRAM-DTWKUNHWSA-N 0 0 228.292 0.006 10 0 BCAERN CC[C@@H]1CC[C@]2(C[C@@H](O)[C@@H](CO)CO2)OC1 ZINC000005923355 171060672 /nfs/dbraw/zinc/06/06/72/171060672.db2.gz VDWRKBZMQNPUOB-KXNHARMFSA-N 0 0 230.304 0.909 10 0 endogenous,in-man BCAERN CC[C@@H]1COCCN1C(=O)[C@@H](C)COC ZINC000115309249 171104697 /nfs/dbraw/zinc/10/46/97/171104697.db2.gz PCLHFKPHAHQGQN-VHSXEESVSA-N 0 0 215.293 0.906 10 0 BCAERN CC[C@@H]1CSC(NC[C@@H]2COCCO2)=[NH+]1 ZINC000038062793 171114065 /nfs/dbraw/zinc/11/40/65/171114065.db2.gz CKWZIHKCWJKSOP-RKDXNWHRSA-N 0 0 230.333 0.873 10 0 BCAERN CC[C@@H]1NCCN(Cc2cnn(CC)c2)C1=O ZINC000104130828 171146464 /nfs/dbraw/zinc/14/64/64/171146464.db2.gz LCZZSOVBSOKBNL-NSHDSACASA-N 0 0 236.319 0.613 10 0 BCAERN CC[C@@]1(C(=O)[O-])CCN(C(=O)[C@H]2CC[NH2+]C2)C1 ZINC000062917891 171198155 /nfs/dbraw/zinc/19/81/55/171198155.db2.gz BBLQWVABJXJJOE-JOYOIKCWSA-N 0 0 240.303 0.309 10 0 BCAERN CC[C@@]1(C(=O)[O-])CCN(C(=O)[C@@H]2CC[NH2+]C2)C1 ZINC000062917887 171198169 /nfs/dbraw/zinc/19/81/69/171198169.db2.gz BBLQWVABJXJJOE-BXKDBHETSA-N 0 0 240.303 0.309 10 0 BCAERN CC[C@@]1(C)OC(=S)N[C@H]1C(=O)OC ZINC000238272646 171208907 /nfs/dbraw/zinc/20/89/07/171208907.db2.gz YYODJHMNKLLPPI-YLWLKBPMSA-N 0 0 203.263 0.601 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[S@@](=O)[C@H](C)C1 ZINC000306953040 171237194 /nfs/dbraw/zinc/23/71/94/171237194.db2.gz HPJCXWIBPHTTDN-WFEFGEHDSA-N 0 0 219.306 0.302 10 0 BCAERN CC[C@H](C)C(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000308871988 171249716 /nfs/dbraw/zinc/24/97/16/171249716.db2.gz ZJFTYRNSMCEPCJ-IVZWLZJFSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@H](C)N(CC)C(=O)c1nonc1N ZINC000054420027 171311713 /nfs/dbraw/zinc/31/17/13/171311713.db2.gz CPKVDGDXZBALKQ-LURJTMIESA-N 0 0 212.253 0.912 10 0 BCAERN CC[C@H](C)[NH+]1CCN(CCC(=O)[O-])CC1 ZINC000022787012 171319220 /nfs/dbraw/zinc/31/92/20/171319220.db2.gz FRNHWZCKRXGVIY-JTQLQIEISA-N 0 0 214.309 0.877 10 0 BCAERN CC[C@H](C)NC(=O)CCNC(=O)[C@@H](C)COC ZINC000103384062 171322250 /nfs/dbraw/zinc/32/22/50/171322250.db2.gz CVMUWEMBLLXBRK-UWVGGRQHSA-N 0 0 244.335 0.690 10 0 BCAERN CC[C@H](C)NC(=O)CNCc1nc(C)no1 ZINC000038034813 171326384 /nfs/dbraw/zinc/32/63/84/171326384.db2.gz ZWQZOQFKPHIIJJ-ZETCQYMHSA-N 0 0 226.280 0.382 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000054522480 171332659 /nfs/dbraw/zinc/33/26/59/171332659.db2.gz JIHRDINPDBKRMY-XKSSXDPKSA-N 0 0 242.319 0.742 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040177236 171334986 /nfs/dbraw/zinc/33/49/86/171334986.db2.gz FAANLPWHOLMELY-XHNCKOQMSA-N 0 0 228.292 0.195 10 0 BCAERN CC[C@H](C)NS(=O)(=O)c1nnc(N)s1 ZINC000041270783 171344970 /nfs/dbraw/zinc/34/49/70/171344970.db2.gz PTQHRJDEZUSKCW-BYPYZUCNSA-N 0 0 236.322 0.197 10 0 BCAERN CC[C@H](C)Nc1ncc(N)cc1C(N)=O ZINC000042138406 171350345 /nfs/dbraw/zinc/35/03/45/171350345.db2.gz LVJLHIUKSWBKKN-LURJTMIESA-N 0 0 208.265 0.973 10 0 BCAERN CC[C@H](C)Nc1nccc2n[nH]c(=O)n21 ZINC000057346255 171350420 /nfs/dbraw/zinc/35/04/20/171350420.db2.gz JYJCFKHQZPYCGM-LURJTMIESA-N 0 0 207.237 0.628 10 0 BCAERN CC[C@H](C)[C@@H](C)NC(=O)c1nc(N)n[nH]1 ZINC000055169438 171364119 /nfs/dbraw/zinc/36/41/19/171364119.db2.gz HMGTVFFWCATPBB-NTSWFWBYSA-N 0 0 211.269 0.551 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CC[C@@H](F)C1 ZINC000027554994 171369423 /nfs/dbraw/zinc/36/94/23/171369423.db2.gz INAAURZIHBQNQA-DJLDLDEBSA-N 0 0 202.273 0.930 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCOCC1(C)C ZINC000042462994 171369912 /nfs/dbraw/zinc/36/99/12/171369912.db2.gz BZPLDXTZGAXDPP-VHSXEESVSA-N 0 0 228.336 0.997 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000034689333 171370355 /nfs/dbraw/zinc/37/03/55/171370355.db2.gz ZTHGUAKPECKDKM-LPEHRKFASA-N 0 0 241.335 0.084 10 0 BCAERN CC(=O)N1CCOC[C@@H](Nc2cc[nH]n2)C1 ZINC000616663198 412158192 /nfs/dbraw/zinc/15/81/92/412158192.db2.gz IXEKOQVSXSLETE-VIFPVBQESA-N 0 0 224.264 0.069 10 0 BCAERN CC(=O)N1CCO[C@H](Nc2cc[nH]n2)CC1 ZINC000616665280 412158643 /nfs/dbraw/zinc/15/86/43/412158643.db2.gz FQTGHAQHTSZFBI-JTQLQIEISA-N 0 0 224.264 0.417 10 0 BCAERN C[C@@H]1OCC[C@H]1Nc1cc(C#N)cnn1 ZINC000396959751 412163175 /nfs/dbraw/zinc/16/31/75/412163175.db2.gz FRCYOAPSBUVIQY-IONNQARKSA-N 0 0 204.233 0.938 10 0 BCAERN C[C@H]1COC[C@H]1NC1N=NC(=S)S1 ZINC000575488246 412266827 /nfs/dbraw/zinc/26/68/27/412266827.db2.gz RCHRBYNHDYEZSY-CRCLSJGQSA-N 0 0 217.319 1.274 10 0 BCAERN N#Cc1cnnc(NCC[C@@H]2CCCO2)c1 ZINC000396890480 412279364 /nfs/dbraw/zinc/27/93/64/412279364.db2.gz AOYAFLIZSXOQOZ-JTQLQIEISA-N 0 0 218.260 1.329 10 0 BCAERN CC[C@H]1CCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037912848 171622514 /nfs/dbraw/zinc/62/25/14/171622514.db2.gz NUILZDOPKLCTJE-ZETCQYMHSA-N 0 0 244.320 0.555 10 0 BCAERN CC[C@H]1CN(c2c(CO)c(C)nn2C)CCO1 ZINC000036770328 171666609 /nfs/dbraw/zinc/66/66/09/171666609.db2.gz DZOOCXRNQCHJIG-JTQLQIEISA-N 0 0 239.319 0.836 10 0 BCAERN CC(C)c1nccc(N[C@@H]2CC[S@@](=O)C2)n1 ZINC000390504832 412323610 /nfs/dbraw/zinc/32/36/10/412323610.db2.gz WMQLRPWAAIOHMY-ABKXIKBNSA-N 0 0 239.344 1.533 10 0 BCAERN CC(C)c1nccnc1N[C@H]1CC(=O)N(C)C1 ZINC000413157264 412323831 /nfs/dbraw/zinc/32/38/31/412323831.db2.gz PULWVQLIFLWRNR-VIFPVBQESA-N 0 0 234.303 1.243 10 0 BCAERN CC(C)c1nccc(N[C@@H]2C[C@H]2CO)n1 ZINC000378672387 412324321 /nfs/dbraw/zinc/32/43/21/412324321.db2.gz LFSBABYYLMSLFG-DTWKUNHWSA-N 0 0 207.277 1.393 10 0 BCAERN CC[C@H](C)CCNC(=O)[C@H]1NCCO[C@@H]1C ZINC000662854619 412324803 /nfs/dbraw/zinc/32/48/03/412324803.db2.gz OLRLWQKRUVZDBB-AXFHLTTASA-N 0 0 228.336 0.916 10 0 BCAERN O=C([C@@H]1COCCN1)N1CCC[C@@H](CCF)C1 ZINC000662879636 412333288 /nfs/dbraw/zinc/33/32/88/412333288.db2.gz CNFVLKNUVKKFIN-QWRGUYRKSA-N 0 0 244.310 0.573 10 0 BCAERN COC(=O)N1CC[C@H](Nc2cc[nH]n2)C1 ZINC000616610830 412333594 /nfs/dbraw/zinc/33/35/94/412333594.db2.gz YPOZIHUHDSTCOV-ZETCQYMHSA-N 0 0 210.237 0.662 10 0 BCAERN COC(=O)c1cc(OC)nc(NC2CC2)n1 ZINC000584636770 412340500 /nfs/dbraw/zinc/34/05/00/412340500.db2.gz CBLGTOUJVFWVMO-UHFFFAOYSA-N 0 0 223.232 0.846 10 0 BCAERN CC[S@](=O)C[C@H](C)CS(C)(=O)=O ZINC000307990323 171730986 /nfs/dbraw/zinc/73/09/86/171730986.db2.gz SRPGQCDKAGUPAA-CPCISQLKSA-N 0 0 212.336 0.436 10 0 BCAERN CCc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)o1 ZINC000093884064 171837424 /nfs/dbraw/zinc/83/74/24/171837424.db2.gz HFPOYUCGVOZQKV-MWLCHTKSSA-N 0 0 236.271 0.671 10 0 BCAERN CCc1nc(CN2C[C@H](F)C[C@H]2CO)no1 ZINC000372512463 171981810 /nfs/dbraw/zinc/98/18/10/171981810.db2.gz IJNLBUXRHNSLBG-SFYZADRCSA-N 0 0 229.255 0.537 10 0 BCAERN CCc1nc(NC2CC2)n2c(=O)[nH]nc2c1C ZINC000057345998 171999627 /nfs/dbraw/zinc/99/96/27/171999627.db2.gz RKZBSTVNXKRDRT-UHFFFAOYSA-N 0 0 233.275 0.863 10 0 BCAERN CCc1nc([C@H](N)c2cnn(C)c2)no1 ZINC000036762561 172007919 /nfs/dbraw/zinc/00/79/19/172007919.db2.gz WVHFXALPZDBSJV-MRVPVSSYSA-N 0 0 207.237 0.414 10 0 BCAERN CCc1nccn1CC(=O)N[C@H](C)COC ZINC000104288401 172025934 /nfs/dbraw/zinc/02/59/34/172025934.db2.gz PGMHHYIJAOYVKB-SECBINFHSA-N 0 0 225.292 0.597 10 0 BCAERN CCc1nnc(CN[C@@H]2CCO[C@@H]2C)n1C ZINC000348152409 172054469 /nfs/dbraw/zinc/05/44/69/172054469.db2.gz PKXVUSIFVWRYGO-RKDXNWHRSA-N 0 0 224.308 0.645 10 0 BCAERN CCc1nnc(NCCNC(N)=O)nc1CC ZINC000097837617 172058992 /nfs/dbraw/zinc/05/89/92/172058992.db2.gz BHENXQWNSQLVBD-UHFFFAOYSA-N 0 0 238.295 0.077 10 0 BCAERN CCc1nnnn1-c1ccc(OC)cc1N ZINC000036335801 172068769 /nfs/dbraw/zinc/06/87/69/172068769.db2.gz XLOMLUDIBWMTPO-UHFFFAOYSA-N 0 0 219.248 0.816 10 0 BCAERN CCc1nnc2n1NC(C)=C(C(=O)OC)S2 ZINC000009280708 172069177 /nfs/dbraw/zinc/06/91/77/172069177.db2.gz HSGQFTVUHRTINY-SSDOTTSWSA-N 0 0 240.288 0.712 10 0 BCAERN CCn1c(=O)nc(-c2ccccc2)[nH]c1=O ZINC000196287588 172132840 /nfs/dbraw/zinc/13/28/40/172132840.db2.gz GWCFBSGBYFGJFO-UHFFFAOYSA-N 0 0 217.228 0.619 10 0 BCAERN CCn1c(C)nnc1CN(C)[C@@H](C)CO ZINC000305692262 172139328 /nfs/dbraw/zinc/13/93/28/172139328.db2.gz RYAJVGCSTJUTLZ-QMMMGPOBSA-N 0 0 212.297 0.419 10 0 BCAERN CCn1c(C)nnc1Cn1ccsc1=O ZINC000266260711 172140925 /nfs/dbraw/zinc/14/09/25/172140925.db2.gz UYSXGCJJXAKGEZ-UHFFFAOYSA-N 0 0 224.289 0.878 10 0 BCAERN CCn1cc(C)cc2c(=O)nc(N)nc1-2 ZINC000013601932 172158165 /nfs/dbraw/zinc/15/81/65/172158165.db2.gz PRYPFZDZHPVEEB-UHFFFAOYSA-N 0 0 204.233 0.654 10 0 BCAERN CCn1cc(C2CCN(CC(N)=O)CC2)cn1 ZINC000195500748 172159041 /nfs/dbraw/zinc/15/90/41/172159041.db2.gz HXACIAFJGRNMEM-UHFFFAOYSA-N 0 0 236.319 0.568 10 0 BCAERN CCn1cc(N[C@@H]2CC[N@H+](C)C2)ccc1=O ZINC000061989099 172186436 /nfs/dbraw/zinc/18/64/36/172186436.db2.gz XVRSOOYCWFKZHG-LLVKDONJSA-N 0 0 221.304 0.984 10 0 BCAERN CCn1cc(N[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000035781103 172187535 /nfs/dbraw/zinc/18/75/35/172187535.db2.gz YGTMTZDBODGZSR-MRVPVSSYSA-N 0 0 229.305 0.502 10 0 BCAERN CCn1cc(N[C@H]2CCS(=O)(=O)C2)cn1 ZINC000035781106 172188834 /nfs/dbraw/zinc/18/88/34/172188834.db2.gz YGTMTZDBODGZSR-QMMMGPOBSA-N 0 0 229.305 0.502 10 0 BCAERN CCn1ccc(NC(=O)c2c(N)cnn2C)n1 ZINC000002537250 172201000 /nfs/dbraw/zinc/20/10/00/172201000.db2.gz GVQIKLFUFFCETI-UHFFFAOYSA-N 0 0 234.263 0.471 10 0 BCAERN CCn1cccc1C(=O)N1CCNC(=O)C1(C)C ZINC000104129212 172204039 /nfs/dbraw/zinc/20/40/39/172204039.db2.gz PWGBCNCKURLHIL-UHFFFAOYSA-N 0 0 249.314 0.859 10 0 BCAERN CCn1ccnc(NC2CCC(O)CC2)c1=O ZINC000061762053 172211317 /nfs/dbraw/zinc/21/13/17/172211317.db2.gz XHUJNLPTZQITHX-UHFFFAOYSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc1CN(CCO)C[C@H](C)O ZINC000309334445 172219104 /nfs/dbraw/zinc/21/91/04/172219104.db2.gz UTQDGABQVKOPMT-JTQLQIEISA-N 0 0 227.308 0.078 10 0 BCAERN CCn1nnc2cc(C(=O)N[C@H](C)CO)ccc21 ZINC000035204780 172287530 /nfs/dbraw/zinc/28/75/30/172287530.db2.gz JBAXBUVFKIJYFB-MRVPVSSYSA-N 0 0 248.286 0.562 10 0 BCAERN CCn1nnnc1-c1cc(OC)ccc1N ZINC000042015941 172292587 /nfs/dbraw/zinc/29/25/87/172292587.db2.gz VMFKWVUNQXQNRR-UHFFFAOYSA-N 0 0 219.248 0.951 10 0 BCAERN CN(C(=O)C1=NNC(=O)CC1)c1ccccn1 ZINC000036166109 172298778 /nfs/dbraw/zinc/29/87/78/172298778.db2.gz DHDAXIUBQSVRNG-UHFFFAOYSA-N 0 0 232.243 0.310 10 0 BCAERN CN(C(=O)[C@@H]1CSCN1)c1ccccn1 ZINC000019814203 172330173 /nfs/dbraw/zinc/33/01/73/172330173.db2.gz KOMIGPKLEBKRFV-QMMMGPOBSA-N 0 0 223.301 0.707 10 0 BCAERN CN(C(=O)[C@H]1CC[NH2+]C1)c1ccccc1C(=O)[O-] ZINC000062115570 172333902 /nfs/dbraw/zinc/33/39/02/172333902.db2.gz LHKOAXJJIBVHHF-VIFPVBQESA-N 0 0 248.282 0.957 10 0 BCAERN CN(C(=O)c1cnn2ccncc12)C1CC(O)C1 ZINC000329316368 172347265 /nfs/dbraw/zinc/34/72/65/172347265.db2.gz CYIFDWYRMRCHJW-UHFFFAOYSA-N 0 0 246.270 0.325 10 0 BCAERN CN(C(=O)c1nonc1N)C1CCCC1 ZINC000054420009 172348414 /nfs/dbraw/zinc/34/84/14/172348414.db2.gz OUWGFKDRVJEUNQ-UHFFFAOYSA-N 0 0 210.237 0.666 10 0 BCAERN CN(C)C(=O)CC[S@](=O)c1ccncc1N ZINC000050478063 172361228 /nfs/dbraw/zinc/36/12/28/172361228.db2.gz BMAUNIYKFHIMJX-MRXNPFEDSA-N 0 0 241.316 0.250 10 0 BCAERN CN(C)C(=O)CNc1cc(F)ccc1N ZINC000052120116 172371779 /nfs/dbraw/zinc/37/17/79/172371779.db2.gz GDPDVVPKPQJZCA-UHFFFAOYSA-N 0 0 211.240 0.908 10 0 BCAERN CN(C)C(=O)CNc1ccc(N)c2nonc21 ZINC000035675697 172371836 /nfs/dbraw/zinc/37/18/36/172371836.db2.gz OLZRHGILLUZALZ-UHFFFAOYSA-N 0 0 235.247 0.305 10 0 BCAERN CN(C)C(=O)NC[C@@H]1CCC[C@@H](O)C1 ZINC000122803126 172379674 /nfs/dbraw/zinc/37/96/74/172379674.db2.gz YJHIBZPVFWPDFZ-RKDXNWHRSA-N 0 0 200.282 0.809 10 0 BCAERN CN(C)C(=O)S[C@@H]1C=CS(=O)(=O)C1 ZINC000040166204 172384121 /nfs/dbraw/zinc/38/41/21/172384121.db2.gz LCTPWWBWOUYEOC-ZCFIWIBFSA-N 0 0 221.303 0.712 10 0 BCAERN CN(C)C(=O)c1ccc(O)cc1C(N)=O ZINC000095711569 172390163 /nfs/dbraw/zinc/39/01/63/172390163.db2.gz OYJMHTRZMRPNAV-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)C(=O)c1ccc2c(c1)NCC(=O)N2 ZINC000095348177 172391062 /nfs/dbraw/zinc/39/10/62/172391062.db2.gz LRJWNYWKIHCEPO-UHFFFAOYSA-N 0 0 219.244 0.752 10 0 BCAERN CN(C)C(=S)S[C@H]1C=CS(=O)(=O)C1 ZINC000034477626 172394001 /nfs/dbraw/zinc/39/40/01/172394001.db2.gz CGBWLLIMDXRKRF-LURJTMIESA-N 0 0 237.371 0.877 10 0 BCAERN CN(C)C(=O)c1nccc(N)c1OC1CC1 ZINC000095720611 172394012 /nfs/dbraw/zinc/39/40/12/172394012.db2.gz DOMXDZDWYTXFQD-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000328163031 487624925 /nfs/dbraw/zinc/62/49/25/487624925.db2.gz VTGLYXAZCJDNTK-AEJSXWLSSA-N 0 0 214.309 0.668 10 0 BCAERN CN(C)S(=O)(=O)Oc1ccccc1 ZINC000001537106 172515428 /nfs/dbraw/zinc/51/54/28/172515428.db2.gz RGUWKIYBTFHADV-UHFFFAOYSA-N 0 0 201.247 0.872 10 0 BCAERN CN(C1CCC(=O)CC1)S(C)(=O)=O ZINC000085871543 172596618 /nfs/dbraw/zinc/59/66/18/172596618.db2.gz NSEKKLXXVSAVKS-UHFFFAOYSA-N 0 0 205.279 0.390 10 0 BCAERN CN(CC(N)=S)C(=O)c1cccnc1 ZINC000041218531 172639767 /nfs/dbraw/zinc/63/97/67/172639767.db2.gz MXQMQKUDIJLSEW-UHFFFAOYSA-N 0 0 209.274 0.440 10 0 BCAERN CN(CCO)C(=O)CCc1cccc(N)c1 ZINC000037899727 172748134 /nfs/dbraw/zinc/74/81/34/172748134.db2.gz JWYOPDMSQDLIAB-UHFFFAOYSA-N 0 0 222.288 0.652 10 0 BCAERN CN(CCO)C(=O)Nc1cccc(N)c1 ZINC000037899651 172751099 /nfs/dbraw/zinc/75/10/99/172751099.db2.gz HQYRJOVHRLFTNT-UHFFFAOYSA-N 0 0 209.249 0.725 10 0 BCAERN CN(CCO)c1ccc(N)c2nonc21 ZINC000035675644 172762106 /nfs/dbraw/zinc/76/21/06/172762106.db2.gz FEBBPPZPEKRVKM-UHFFFAOYSA-N 0 0 208.221 0.234 10 0 BCAERN CN(C[C@H]1CCCCO1)C(=O)c1c[nH]nc1N ZINC000042467010 172827330 /nfs/dbraw/zinc/82/73/30/172827330.db2.gz SYLRSKRGDIWHSX-MRVPVSSYSA-N 0 0 238.291 0.633 10 0 BCAERN CN(Cc1cc[nH]n1)[C@@H]1CCN(C2CC2)C1=O ZINC000328621382 172845327 /nfs/dbraw/zinc/84/53/27/172845327.db2.gz XOGZLIGYHKCPQZ-LLVKDONJSA-N 0 0 234.303 0.605 10 0 BCAERN CN(Cc1cccs1)C(=O)c1nonc1N ZINC000054420087 172892686 /nfs/dbraw/zinc/89/26/86/172892686.db2.gz SPZCUTDUXVOGEK-UHFFFAOYSA-N 0 0 238.272 0.986 10 0 BCAERN CN(Cc1ccncc1)C(=O)[C@@H]1CCC(=O)N1 ZINC000073704622 172899194 /nfs/dbraw/zinc/89/91/94/172899194.db2.gz XNZHGTVRAQYLHO-JTQLQIEISA-N 0 0 233.271 0.319 10 0 BCAERN CN(Cc1cnn(C)c1)Cc1nnsc1N ZINC000050817249 172918685 /nfs/dbraw/zinc/91/86/85/172918685.db2.gz LRAJPSAFDVGUOW-UHFFFAOYSA-N 0 0 238.320 0.486 10 0 BCAERN CN1C(=O)N[C@@]2(C[C@@H]2c2ccco2)C1=O ZINC000064475185 172970478 /nfs/dbraw/zinc/97/04/78/172970478.db2.gz IHSPGOFCJNRXIT-LHLIQPBNSA-N 0 0 206.201 0.687 10 0 BCAERN CN1CCCC[C@H](CN2CCCC2=O)C1=O ZINC000001456852 173007607 /nfs/dbraw/zinc/00/76/07/173007607.db2.gz GFSHKBQEFXJBBZ-SNVBAGLBSA-N 0 0 224.304 0.867 10 0 BCAERN C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)C(=O)[O-] ZINC000309679689 173058359 /nfs/dbraw/zinc/05/83/59/173058359.db2.gz MWOZABBUQODJBV-IUCAKERBSA-N 0 0 226.276 0.156 10 0 BCAERN CN1CCN(C(=O)c2ccnc(N)c2)CC1(C)C ZINC000104360444 173074254 /nfs/dbraw/zinc/07/42/54/173074254.db2.gz CVONHIBCGQJZGS-UHFFFAOYSA-N 0 0 248.330 0.830 10 0 BCAERN CN1CCN(C)C(C(F)(F)F)=CC1=O ZINC000075884579 173074488 /nfs/dbraw/zinc/07/44/88/173074488.db2.gz IWUWQMINKMEMMK-UHFFFAOYSA-N 0 0 208.183 0.836 10 0 BCAERN CN1CCN(Cc2cccnc2N)C1=O ZINC000052886360 173089066 /nfs/dbraw/zinc/08/90/66/173089066.db2.gz NKFWZTSTWCGZPN-UHFFFAOYSA-N 0 0 206.249 0.531 10 0 BCAERN CN1CCN(N2C(=O)c3ccccc3C2=O)CC1 ZINC000169652341 173089483 /nfs/dbraw/zinc/08/94/83/173089483.db2.gz NUSVBOSPXORUNE-UHFFFAOYSA-N 0 0 245.282 0.445 10 0 BCAERN CN1CCN(Nc2[nH+]cccc2C(=O)[O-])CC1 ZINC000074370639 173091939 /nfs/dbraw/zinc/09/19/39/173091939.db2.gz RMQGHVXNTSHMJI-UHFFFAOYSA-N 0 0 236.275 0.354 10 0 BCAERN CN1CCN(NCCc2ccccc2)CC1 ZINC000075437829 173092230 /nfs/dbraw/zinc/09/22/30/173092230.db2.gz AFROBCJNKUAMHO-UHFFFAOYSA-N 0 0 219.332 0.981 10 0 BCAERN CN1CC[NH+]([C@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC000062750174 173095095 /nfs/dbraw/zinc/09/50/95/173095095.db2.gz FCJKDCLRIBDFLM-MNOVXSKESA-N 0 0 226.320 0.877 10 0 BCAERN CN1CCO[C@H](CNC(=O)C2=COCCC2)C1 ZINC000107577883 173107433 /nfs/dbraw/zinc/10/74/33/173107433.db2.gz JNWXTWIAFJOEBF-LLVKDONJSA-N 0 0 240.303 0.128 10 0 BCAERN CN1CCO[C@H](CNc2cccc(F)n2)C1 ZINC000082643954 173108723 /nfs/dbraw/zinc/10/87/23/173108723.db2.gz DVAUEIYHSVOCFU-SECBINFHSA-N 0 0 225.267 0.963 10 0 BCAERN C[N@@H+]1CC[C@@H](C(=O)N(CC(=O)[O-])CC2CC2)C1 ZINC000037758588 173109523 /nfs/dbraw/zinc/10/95/23/173109523.db2.gz DOYNGODIKVDTTA-SNVBAGLBSA-N 0 0 240.303 0.261 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2ccc(C(=O)[O-])nn2)C1 ZINC000042549509 173125790 /nfs/dbraw/zinc/12/57/90/173125790.db2.gz SRQPWWUNAXNQPL-SSDOTTSWSA-N 0 0 222.248 0.291 10 0 BCAERN C[N@@H+]1CC[C@H](C(=O)N(CC(=O)[O-])CC2CC2)C1 ZINC000037758587 173141794 /nfs/dbraw/zinc/14/17/94/173141794.db2.gz DOYNGODIKVDTTA-JTQLQIEISA-N 0 0 240.303 0.261 10 0 BCAERN C[N@@H+]1CC[C@H](C(=O)Nc2ccnc(C(=O)[O-])c2)C1 ZINC000104340044 173143868 /nfs/dbraw/zinc/14/38/68/173143868.db2.gz GJJCQBPWWCRLTN-QMMMGPOBSA-N 0 0 249.270 0.670 10 0 BCAERN C[N@@H+]1CC[C@H](Nc2ccc(C(=O)[O-])nn2)C1 ZINC000042549507 173154523 /nfs/dbraw/zinc/15/45/23/173154523.db2.gz SRQPWWUNAXNQPL-ZETCQYMHSA-N 0 0 222.248 0.291 10 0 BCAERN CN1C[C@@H](C(=O)Nc2ccc(=O)[nH]c2)CC1=O ZINC000291360191 173181157 /nfs/dbraw/zinc/18/11/57/173181157.db2.gz VGESVAQEUPNCNH-ZETCQYMHSA-N 0 0 235.243 0.204 10 0 BCAERN CN1C[C@@H]2[C@H](C1)OCCN2C(=O)c1ccco1 ZINC000096081812 173189952 /nfs/dbraw/zinc/18/99/52/173189952.db2.gz AVUZNCIQKJRRPN-KOLCDFICSA-N 0 0 236.271 0.435 10 0 BCAERN CN1C[C@H](Nc2cnc3c(n2)CCCC3)CC1=O ZINC000328683664 173195924 /nfs/dbraw/zinc/19/59/24/173195924.db2.gz WISUTLGGOXAVCE-SECBINFHSA-N 0 0 246.314 0.998 10 0 BCAERN CNC(=O)C1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000042489091 173223736 /nfs/dbraw/zinc/22/37/36/173223736.db2.gz HAGJVRLQSGNQQM-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CNC(=O)C1CN(c2cccc(F)n2)C1 ZINC000302230074 173228301 /nfs/dbraw/zinc/22/83/01/173228301.db2.gz YEJCEMUBDBKKIF-UHFFFAOYSA-N 0 0 209.224 0.403 10 0 BCAERN CNC(=O)CCn1cnc2cc(N)ccc21 ZINC000052854874 173264824 /nfs/dbraw/zinc/26/48/24/173264824.db2.gz BKOQUDQYSIBKJH-UHFFFAOYSA-N 0 0 218.260 0.755 10 0 BCAERN CNC(=O)CN(C)Cc1ccccc1N ZINC000037115721 173269683 /nfs/dbraw/zinc/26/96/83/173269683.db2.gz YUEYZSAFIOZYPM-UHFFFAOYSA-N 0 0 207.277 0.447 10 0 BCAERN CNC(=O)CN(C)c1ccc(C)c(N)c1 ZINC000061701183 173271890 /nfs/dbraw/zinc/27/18/90/173271890.db2.gz SNEAMSLERXBNAC-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CN1c2ccc(N)cc2CCCC1=O ZINC000035058984 173272952 /nfs/dbraw/zinc/27/29/52/173272952.db2.gz APWQDRREKBYJRW-UHFFFAOYSA-N 0 0 247.298 0.684 10 0 BCAERN CNC(=O)CN(Cc1ccccc1N)C1CC1 ZINC000035366428 173273019 /nfs/dbraw/zinc/27/30/19/173273019.db2.gz RLPLMLKTJAVQTP-UHFFFAOYSA-N 0 0 233.315 0.979 10 0 BCAERN CNC(=O)CN1CCc2cc(N)ccc21 ZINC000019874966 173274471 /nfs/dbraw/zinc/27/44/71/173274471.db2.gz MNAXPGOKRAFUMR-UHFFFAOYSA-N 0 0 205.261 0.377 10 0 BCAERN CNC(=O)CNC(=O)Nc1cccc(N)c1 ZINC000037225088 173276242 /nfs/dbraw/zinc/27/62/42/173276242.db2.gz CWKKCMONBTWIAC-UHFFFAOYSA-N 0 0 222.248 0.136 10 0 BCAERN CNC(=O)CNC(=O)c1ccc(Cl)cc1N ZINC000037224573 173276411 /nfs/dbraw/zinc/27/64/11/173276411.db2.gz LBFSXXCPZJFYTK-UHFFFAOYSA-N 0 0 241.678 0.398 10 0 BCAERN CNC(=O)CNC(=O)c1ccc(NC)cc1 ZINC000050751233 173276630 /nfs/dbraw/zinc/27/66/30/173276630.db2.gz BOVIEVKVLAPYJI-UHFFFAOYSA-N 0 0 221.260 0.204 10 0 BCAERN CNC(=O)CNCc1nnc(-c2ccccc2)o1 ZINC000007663115 173277259 /nfs/dbraw/zinc/27/72/59/173277259.db2.gz PWMLJUVFCCCNMR-UHFFFAOYSA-N 0 0 246.270 0.572 10 0 BCAERN CNC(=O)CN[C@H](C)C(=O)Nc1ccccc1 ZINC000037207069 173278044 /nfs/dbraw/zinc/27/80/44/173278044.db2.gz QCSQOLOLQVNHIE-SECBINFHSA-N 0 0 235.287 0.349 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)NCc1ccco1 ZINC000020302840 173288810 /nfs/dbraw/zinc/28/88/10/173288810.db2.gz QYZSEFFIQQFOOO-ZETCQYMHSA-N 0 0 225.248 0.213 10 0 BCAERN CNC(=O)[C@@H](C)Nc1nnnn1-c1ccccc1 ZINC000042571677 173296156 /nfs/dbraw/zinc/29/61/56/173296156.db2.gz YVYBLZIONFRECU-MRVPVSSYSA-N 0 0 246.274 0.209 10 0 BCAERN CNC(=O)[C@@H](C)Oc1ccc(C)nc1N ZINC000050440993 173296212 /nfs/dbraw/zinc/29/62/12/173296212.db2.gz WGTONTLEODLGBI-SSDOTTSWSA-N 0 0 209.249 0.486 10 0 BCAERN CNC(=O)[C@@H]1CCCN1C(=O)NCC=C(C)C ZINC000190601582 173298122 /nfs/dbraw/zinc/29/81/22/173298122.db2.gz SRNLSLDWANGKSG-JTQLQIEISA-N 0 0 239.319 0.873 10 0 BCAERN CNC(=O)[C@H](C)Cn1cc(Cl)cn1 ZINC000032648253 173301801 /nfs/dbraw/zinc/30/18/01/173301801.db2.gz DBWVEEFZCMBVJP-ZCFIWIBFSA-N 0 0 201.657 0.919 10 0 BCAERN CNC(=O)[C@H](C)NCc1cnc2ccccc2n1 ZINC000042561837 173303100 /nfs/dbraw/zinc/30/31/00/173303100.db2.gz OTTUMAVDBWXWJZ-VIFPVBQESA-N 0 0 244.298 0.854 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(OC)c(F)cc1N ZINC000104143417 173303842 /nfs/dbraw/zinc/30/38/42/173303842.db2.gz DWAMUBRFZQCRFG-LURJTMIESA-N 0 0 241.266 0.963 10 0 BCAERN CNC(=O)[C@H](C)Nc1cc(Cl)ncn1 ZINC000042576170 173304045 /nfs/dbraw/zinc/30/40/45/173304045.db2.gz IEMQIKBXTSZJBA-YFKPBYRVSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccnc(Cl)n1 ZINC000051849805 173304058 /nfs/dbraw/zinc/30/40/58/173304058.db2.gz IIQJNWAPCXTSLL-YFKPBYRVSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@H](C)Nc1nsnc1Cl ZINC000042576158 173304224 /nfs/dbraw/zinc/30/42/24/173304224.db2.gz AGJAGWUYGUBKID-VKHMYHEASA-N 0 0 220.685 0.738 10 0 BCAERN CNC(=O)[C@H](C)n1ncc2ccc(N)cc21 ZINC000036867371 173304497 /nfs/dbraw/zinc/30/44/97/173304497.db2.gz WIZMAMOMSCXJKD-ZETCQYMHSA-N 0 0 218.260 0.926 10 0 BCAERN CNC(=O)[C@H](O)c1ccc(F)cc1F ZINC000077296940 173305567 /nfs/dbraw/zinc/30/55/67/173305567.db2.gz GBHHGPMDITVEHQ-MRVPVSSYSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@H](Nc1nccc(OC)n1)C(C)C ZINC000301788523 173305571 /nfs/dbraw/zinc/30/55/71/173305571.db2.gz PVYCGOBBOGASPJ-SECBINFHSA-N 0 0 238.291 0.668 10 0 BCAERN CNC(=O)[C@H](O)c1cc(F)ccc1F ZINC000077296936 173305660 /nfs/dbraw/zinc/30/56/60/173305660.db2.gz UCXHVTHWFTXTGD-MRVPVSSYSA-N 0 0 201.172 0.744 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)Nc1ccon1 ZINC000180502656 173306386 /nfs/dbraw/zinc/30/63/86/173306386.db2.gz MNOUAMNYOOQJOK-SSDOTTSWSA-N 0 0 238.247 0.417 10 0 BCAERN CNC(=O)c1c(N)cncc1OC1CC1 ZINC000095726279 173309155 /nfs/dbraw/zinc/30/91/55/173309155.db2.gz YLQJROTYAQVLRC-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1c(N)nccc1OC1CC1 ZINC000095723239 173309235 /nfs/dbraw/zinc/30/92/35/173309235.db2.gz JZASNLUQEQOPQZ-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1cc(N)c(OC2CC2)cn1 ZINC000095725211 173309391 /nfs/dbraw/zinc/30/93/91/173309391.db2.gz ARDNWAQYMWBDAC-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cnc1OC ZINC000095726401 173309720 /nfs/dbraw/zinc/30/97/20/173309720.db2.gz YXZANECSEIXUGN-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cnc1C=O ZINC000095713742 173309757 /nfs/dbraw/zinc/30/97/57/173309757.db2.gz YSAWPZQPPYPELP-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1ccc(N[C@@H]2C[C@H]2C)nn1 ZINC000074747137 173311129 /nfs/dbraw/zinc/31/11/29/173311129.db2.gz BRARVZDPHDEBGY-HTRCEHHLSA-N 0 0 206.249 0.657 10 0 BCAERN CNC(=O)c1cnc(N)cc1OC1CC1 ZINC000095724683 173313420 /nfs/dbraw/zinc/31/34/20/173313420.db2.gz QGDQRHZGEMRVTL-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1ncc(N)cc1OC1CC1 ZINC000095724169 173314200 /nfs/dbraw/zinc/31/42/00/173314200.db2.gz VSFIUVIQIYJCCA-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1nnn(-c2ccccc2)n1 ZINC000075163280 173314813 /nfs/dbraw/zinc/31/48/13/173314813.db2.gz RVAAQNATWXBZER-UHFFFAOYSA-N 0 0 203.205 0.022 10 0 BCAERN CNC1=NS(=O)(=O)C(Cl)=C1Cl ZINC000039097610 173322336 /nfs/dbraw/zinc/32/23/36/173322336.db2.gz XFDKKBQISYRCTI-UHFFFAOYSA-N 0 0 215.061 0.594 10 0 BCAERN CNCC(=O)OCc1ccccc1OC ZINC000077302648 173334753 /nfs/dbraw/zinc/33/47/53/173334753.db2.gz DKPLHHOLXIYVAK-UHFFFAOYSA-N 0 0 209.245 0.958 10 0 BCAERN C[NH2+]CCCNC(=O)[C@H]1CC=CC[C@H]1C(=O)[O-] ZINC000042430524 173348403 /nfs/dbraw/zinc/34/84/03/173348403.db2.gz RMACUAKOXRSQLC-VHSXEESVSA-N 0 0 240.303 0.379 10 0 BCAERN C[NH2+]CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000072284363 173358129 /nfs/dbraw/zinc/35/81/29/173358129.db2.gz KXQPIMFUKIWMJC-SSDOTTSWSA-N 0 0 232.280 0.574 10 0 BCAERN C[NH2+]C[C@@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 ZINC000042430632 173366644 /nfs/dbraw/zinc/36/66/44/173366644.db2.gz OICQJYXPMROSTB-MOVJSRMASA-N 0 0 226.276 0.085 10 0 BCAERN CNCc1c([N-]C(C)=O)[o+]nn1C(C)C ZINC000083251478 173384802 /nfs/dbraw/zinc/38/48/02/173384802.db2.gz JQCNDINRTKAXNO-UHFFFAOYSA-O 0 0 213.261 0.221 10 0 BCAERN CNCc1nc(Cc2ccncc2)no1 ZINC000053129607 173394970 /nfs/dbraw/zinc/39/49/70/173394970.db2.gz XHNCXKAHTBQKTC-UHFFFAOYSA-N 0 0 204.233 0.775 10 0 BCAERN C[NH2+][C@@H](C)C(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000054075763 173413752 /nfs/dbraw/zinc/41/37/52/173413752.db2.gz ZAWBTFCAIOINRN-LURJTMIESA-N 0 0 238.243 0.637 10 0 BCAERN CNc1c(F)cccc1C(=O)N(C)CCO ZINC000054208617 173471612 /nfs/dbraw/zinc/47/16/12/173471612.db2.gz NPCNIEJAMZNXJE-UHFFFAOYSA-N 0 0 226.251 0.932 10 0 BCAERN CNc1ccc(C(=O)N2CC[C@H](O)C2)cc1 ZINC000061714008 173476507 /nfs/dbraw/zinc/47/65/07/173476507.db2.gz NNABLEZPKUMFSD-NSHDSACASA-N 0 0 220.272 0.935 10 0 BCAERN CNc1ccc(C(=O)N[C@H](C)C(N)=O)cc1 ZINC000050753971 173477542 /nfs/dbraw/zinc/47/75/42/173477542.db2.gz HBKQSKSLAWAXBN-SSDOTTSWSA-N 0 0 221.260 0.332 10 0 BCAERN CNc1ccc(S(=O)(=O)N[C@@H]2C[C@H]2C)cn1 ZINC000052302264 173480926 /nfs/dbraw/zinc/48/09/26/173480926.db2.gz PAJOFHZYCQBWJZ-VXNVDRBHSA-N 0 0 241.316 0.810 10 0 BCAERN CNc1nc(Cl)nc(-n2cncn2)n1 ZINC000061536093 173487604 /nfs/dbraw/zinc/48/76/04/173487604.db2.gz HWEQDZUHAHVHBA-UHFFFAOYSA-N 0 0 211.616 0.147 10 0 BCAERN CNc1snnc1CN1CCOC[C@@H]1C ZINC000050813600 173490640 /nfs/dbraw/zinc/49/06/40/173490640.db2.gz JHOSQXBRHDJDFN-ZETCQYMHSA-N 0 0 228.321 0.801 10 0 BCAERN CNc1snnc1CN1CCC[C@@H]1C(N)=O ZINC000050812473 173491126 /nfs/dbraw/zinc/49/11/26/173491126.db2.gz FPXRPRLJBDNAFI-SSDOTTSWSA-N 0 0 241.320 0.030 10 0 BCAERN COC(=O)C1=Nc2ccnc(OC)c2C1 ZINC000103579738 173519696 /nfs/dbraw/zinc/51/96/96/173519696.db2.gz OASIGFGZZASRIR-UHFFFAOYSA-N 0 0 206.201 0.892 10 0 BCAERN COC(=O)CNCc1ccccc1OC ZINC000019885192 173606504 /nfs/dbraw/zinc/60/65/04/173606504.db2.gz LIFGSPKYNPGXLZ-UHFFFAOYSA-N 0 0 209.245 0.958 10 0 BCAERN COC(=O)Cn1cc(NC(=O)C=C(C)C)cn1 ZINC000038030350 173646049 /nfs/dbraw/zinc/64/60/49/173646049.db2.gz UAONLXWCRZSIES-UHFFFAOYSA-N 0 0 237.259 0.961 10 0 BCAERN COC(=O)Cn1c(N)nc2c1cccc2F ZINC000037421205 173646169 /nfs/dbraw/zinc/64/61/69/173646169.db2.gz WCPCDCJACZSPFL-UHFFFAOYSA-N 0 0 223.207 0.931 10 0 BCAERN COC(=O)Nc1cc2c(cc1N)OCC(=O)N2 ZINC000036743806 173662949 /nfs/dbraw/zinc/66/29/49/173662949.db2.gz HKTRKNZMRNWZIG-UHFFFAOYSA-N 0 0 237.215 0.778 10 0 BCAERN COC(=O)[C@@]1(NC2CC2)COc2cc(O)ccc21 ZINC000037513981 173761802 /nfs/dbraw/zinc/76/18/02/173761802.db2.gz JYOHHXFGRXUJIL-CYBMUJFWSA-N 0 0 249.266 0.905 10 0 BCAERN COC(=O)[C@H](Cc1ccc(OC)cc1)NC=O ZINC000066325705 173798533 /nfs/dbraw/zinc/79/85/33/173798533.db2.gz XMUBZKHLXLTPDE-NSHDSACASA-N 0 0 237.255 0.525 10 0 BCAERN COC(=O)[C@@H]1CC[C@H](C(=O)OC)CC1=O ZINC000062721436 173818121 /nfs/dbraw/zinc/81/81/21/173818121.db2.gz RQFWYVUBCLNHGG-NKWVEPMBSA-N 0 0 214.217 0.318 10 0 BCAERN COC(=O)c1cc(N)cn1CCn1cccn1 ZINC000049314528 173859367 /nfs/dbraw/zinc/85/93/67/173859367.db2.gz QDCQFACZGIZTBL-UHFFFAOYSA-N 0 0 234.259 0.754 10 0 BCAERN COC(=O)c1ccc2c(n1)SC(=O)CN2 ZINC000205325011 173891301 /nfs/dbraw/zinc/89/13/01/173891301.db2.gz PKQCENSNGALPQK-UHFFFAOYSA-N 0 0 224.241 0.912 10 0 BCAERN COC(=O)c1cccn2c(=O)ccnc12 ZINC000095705184 173901448 /nfs/dbraw/zinc/90/14/48/173901448.db2.gz KJAVBANLVGEDQO-UHFFFAOYSA-N 0 0 204.185 0.481 10 0 BCAERN COC(OC)c1cc(CO)nc(CO)c1 ZINC000090727578 173966111 /nfs/dbraw/zinc/96/61/11/173966111.db2.gz VGYVCUPQSBJIRD-UHFFFAOYSA-N 0 0 213.233 0.358 10 0 BCAERN COC1(OC)CC2(C1)C(=O)N[C@H]2C(C)C ZINC000390822095 174009650 /nfs/dbraw/zinc/00/96/50/174009650.db2.gz BQUXVLLODVUBOL-QMMMGPOBSA-N 0 0 213.277 0.910 10 0 BCAERN COC1CCN(C(=O)c2c[nH]nc2N)CC1 ZINC000037266925 174027247 /nfs/dbraw/zinc/02/72/47/174027247.db2.gz RDKBEZUIRUTVEI-UHFFFAOYSA-N 0 0 224.264 0.243 10 0 BCAERN COC1CCN(c2c(N)c(C)nn2C)CC1 ZINC000036749343 174032400 /nfs/dbraw/zinc/03/24/00/174032400.db2.gz XVEKHWQAHNHHOU-UHFFFAOYSA-N 0 0 224.308 0.926 10 0 BCAERN COCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116120911 174044020 /nfs/dbraw/zinc/04/40/20/174044020.db2.gz ONJZUUYOFMFGMI-VIFPVBQESA-N 0 0 223.276 0.382 10 0 BCAERN COCC(=O)Nc1cccc(C(N)=S)c1 ZINC000019428347 174060317 /nfs/dbraw/zinc/06/03/17/174060317.db2.gz SZORBHMMPQUQFY-UHFFFAOYSA-N 0 0 224.285 0.906 10 0 BCAERN COCC(=O)Nc1nnc([C@H](C)N)s1 ZINC000058231383 174060859 /nfs/dbraw/zinc/06/08/59/174060859.db2.gz MMNBUKIGLGZPMF-BYPYZUCNSA-N 0 0 216.266 0.143 10 0 BCAERN COCC(=O)Nc1nnc2n1CCCS2 ZINC000016942533 174061296 /nfs/dbraw/zinc/06/12/96/174061296.db2.gz IGFXWATXAXJXBE-UHFFFAOYSA-N 0 0 228.277 0.359 10 0 BCAERN COCCC(=O)N1CCN(CCOC)[C@@H](C)C1 ZINC000117296693 174125657 /nfs/dbraw/zinc/12/56/57/174125657.db2.gz GTCVHSCBIRJWGV-NSHDSACASA-N 0 0 244.335 0.202 10 0 BCAERN COCCCN1CCC(=O)[C@@H](C(=O)OC)C1 ZINC000049781663 174225544 /nfs/dbraw/zinc/22/55/44/174225544.db2.gz CVWSZWRKRHWMIE-VIFPVBQESA-N 0 0 229.276 0.087 10 0 BCAERN COCCCNC(=O)c1csc(N)n1 ZINC000055185334 174246433 /nfs/dbraw/zinc/24/64/33/174246433.db2.gz AGHCQKOQVBNLRE-UHFFFAOYSA-N 0 0 215.278 0.492 10 0 BCAERN COCCCOc1cc2nc[nH]c(=O)c2cc1N ZINC000037746822 174257183 /nfs/dbraw/zinc/25/71/83/174257183.db2.gz PCEXQGLBPVVQJM-UHFFFAOYSA-N 0 0 249.270 0.921 10 0 BCAERN COCCN(C(=O)c1cn[nH]c1)[C@H](C)COC ZINC000042613106 174269316 /nfs/dbraw/zinc/26/93/16/174269316.db2.gz UHLOQTMSJSMLRF-SECBINFHSA-N 0 0 241.291 0.533 10 0 BCAERN COCCN(CCC(N)=S)C(=O)C(C)C ZINC000041625130 174289341 /nfs/dbraw/zinc/28/93/41/174289341.db2.gz HCPJZTMLARWYOL-UHFFFAOYSA-N 0 0 232.349 0.794 10 0 BCAERN COCC[N@H+](CCC(=O)[O-])[C@H](C)COC ZINC000042608349 174289936 /nfs/dbraw/zinc/28/99/36/174289936.db2.gz AYELGAXMLPPPLV-SECBINFHSA-N 0 0 219.281 0.444 10 0 BCAERN COCCN(CCC(N)=S)C(C)=O ZINC000041625122 174289970 /nfs/dbraw/zinc/28/99/70/174289970.db2.gz MZKSYUIVSZLSDW-UHFFFAOYSA-N 0 0 204.295 0.158 10 0 BCAERN COCCN1CCCN(C(=O)CC(C)=O)CC1 ZINC000037839552 174306758 /nfs/dbraw/zinc/30/67/58/174306758.db2.gz SYORJYGMQJOFGC-UHFFFAOYSA-N 0 0 242.319 0.146 10 0 BCAERN COCCNC(=O)Cn1ccc2ccc(N)cc21 ZINC000049278492 174322215 /nfs/dbraw/zinc/32/22/15/174322215.db2.gz DDKRULPFNRGORI-UHFFFAOYSA-N 0 0 247.298 0.986 10 0 BCAERN COCCNS(=O)(=O)c1cc(C)cc(N)c1 ZINC000011736993 174336580 /nfs/dbraw/zinc/33/65/80/174336580.db2.gz YBKQRCGBHVQTKY-UHFFFAOYSA-N 0 0 244.316 0.502 10 0 BCAERN COCC[NH2+]Cc1nc(C)c(C(=O)[O-])s1 ZINC000049821684 174337225 /nfs/dbraw/zinc/33/72/25/174337225.db2.gz WVEOVPIEKWNKFW-UHFFFAOYSA-N 0 0 230.289 0.886 10 0 BCAERN COCCNc1cc2c(cc1N)OCC(=O)N2 ZINC000035452767 174340797 /nfs/dbraw/zinc/34/07/97/174340797.db2.gz FRHRQRCPNCPCRE-UHFFFAOYSA-N 0 0 237.259 0.658 10 0 BCAERN COCCNc1nc(-c2ccncc2)cc(=O)[nH]1 ZINC000057330922 174342082 /nfs/dbraw/zinc/34/20/82/174342082.db2.gz UYSYBNYGKCPEHZ-UHFFFAOYSA-N 0 0 246.270 0.890 10 0 BCAERN COCCn1cc(N2CCC(=O)[C@H](C)C2)cn1 ZINC000049693890 174429562 /nfs/dbraw/zinc/42/95/62/174429562.db2.gz XIAXZROYWCRHEY-SNVBAGLBSA-N 0 0 237.303 0.945 10 0 BCAERN COC[C@@H](C)C(=O)N(C)CCn1cccn1 ZINC000110433957 174434803 /nfs/dbraw/zinc/43/48/03/174434803.db2.gz JBZFJBAHVDHKLY-SNVBAGLBSA-N 0 0 225.292 0.624 10 0 BCAERN COC[C@@H](C)C(=O)NN1Cc2ccccc2C1=O ZINC000183820867 174437523 /nfs/dbraw/zinc/43/75/23/174437523.db2.gz MGXKEOPGBSAACW-SECBINFHSA-N 0 0 248.282 0.956 10 0 BCAERN COC[C@@H](O)CN(C)C(=O)c1cccc(N)c1 ZINC000042482356 174491429 /nfs/dbraw/zinc/49/14/29/174491429.db2.gz GEUBIYLGOQSXHI-NSHDSACASA-N 0 0 238.287 0.348 10 0 BCAERN COC[C@@H](O)CN(C)c1ncccc1F ZINC000054701139 174491899 /nfs/dbraw/zinc/49/18/99/174491899.db2.gz IXFXCQZIANOIQH-QMMMGPOBSA-N 0 0 214.240 0.664 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@@]12CCOC2=O ZINC000186535740 174525344 /nfs/dbraw/zinc/52/53/44/174525344.db2.gz FXMGNSUBXNHQJN-CABZTGNLSA-N 0 0 241.287 0.577 10 0 BCAERN COC[C@H](O)CN(C)C(=O)c1cccc(C)n1 ZINC000042505335 174591110 /nfs/dbraw/zinc/59/11/10/174591110.db2.gz USYDLOGQFWGPFZ-SNVBAGLBSA-N 0 0 238.287 0.469 10 0 BCAERN COC[C@H](O)CN(C)c1cncc(Cl)n1 ZINC000043538291 174591422 /nfs/dbraw/zinc/59/14/22/174591422.db2.gz YTZBEVNVLDKGRU-SSDOTTSWSA-N 0 0 231.683 0.574 10 0 BCAERN COCc1noc(-c2csc(N)n2)n1 ZINC000055189524 174648349 /nfs/dbraw/zinc/64/83/49/174648349.db2.gz RGPVNRURVCNIBZ-UHFFFAOYSA-N 0 0 212.234 0.922 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)C2CC(F)(F)C2)C1 ZINC000345224504 174772403 /nfs/dbraw/zinc/77/24/03/174772403.db2.gz WQQYLEBERWHRIF-DTWKUNHWSA-N 0 0 249.257 0.640 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H](C)C2CC2)C1 ZINC000309264032 174772625 /nfs/dbraw/zinc/77/26/25/174772625.db2.gz IWTRCDQEPUZQNR-INTQDDNPSA-N 0 0 227.304 0.641 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCCOC2)C1 ZINC000310107233 174777051 /nfs/dbraw/zinc/77/70/51/174777051.db2.gz DBQGQJFGIIOMBB-HBNTYKKESA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@@]1(C(=O)N(C)Cc2cc[nH]n2)CCOC1 ZINC000352930678 174790736 /nfs/dbraw/zinc/79/07/36/174790736.db2.gz MSLCTMDHHIPTQU-NSHDSACASA-N 0 0 239.275 0.174 10 0 BCAERN CO[C@@]1(C(=O)NCCCCF)CCOC1 ZINC000360820986 174791625 /nfs/dbraw/zinc/79/16/25/174791625.db2.gz YGWGEDFWYGNPFL-JTQLQIEISA-N 0 0 219.256 0.658 10 0 BCAERN CO[C@@]1(C(=O)NCc2ccoc2)CCOC1 ZINC000277209949 174791935 /nfs/dbraw/zinc/79/19/35/174791935.db2.gz ONFAVCKWYSXGHV-NSHDSACASA-N 0 0 225.244 0.701 10 0 BCAERN CO[C@H](C)C(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116122326 174803673 /nfs/dbraw/zinc/80/36/73/174803673.db2.gz WDYLAGCHGNEDPY-NXEZZACHSA-N 0 0 237.303 0.771 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cscn2)C1 ZINC000345547357 174903812 /nfs/dbraw/zinc/90/38/12/174903812.db2.gz TZIVCDNGDQUUNI-YUMQZZPRSA-N 0 0 242.300 0.365 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)COC(C)C)C1 ZINC000345466732 174905001 /nfs/dbraw/zinc/90/50/01/174905001.db2.gz GRWDMGWIYGKNKJ-ZJUUUORDSA-N 0 0 231.292 0.020 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@@H]2C)CCOC1 ZINC000336466008 174911643 /nfs/dbraw/zinc/91/16/43/174911643.db2.gz WUHAXHXLPMCYGU-GXSJLCMTSA-N 0 0 213.277 0.803 10 0 BCAERN CO[C@]1(C(=O)N(C)CC[C@@H](C)O)CCOC1 ZINC000356338111 174912255 /nfs/dbraw/zinc/91/22/55/174912255.db2.gz YAVKKLWYEXGGKE-MWLCHTKSSA-N 0 0 231.292 0.021 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CC[C@@H](O)C2)CCOC1 ZINC000356618499 174912531 /nfs/dbraw/zinc/91/25/31/174912531.db2.gz JDYBXQHTZIBSHO-HOSYDEDBSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@]1(C(=O)Nc2ccc(F)nc2)CCOC1 ZINC000277323024 174913109 /nfs/dbraw/zinc/91/31/09/174913109.db2.gz XGDAMCDNEJYVRC-LLVKDONJSA-N 0 0 240.234 0.965 10 0 BCAERN COc1c2c(c(CO)c(O)c1C)[C@@H](O)OC2=O ZINC000014951715 174920496 /nfs/dbraw/zinc/92/04/96/174920496.db2.gz DNYLYWCIKXVVFI-JTQLQIEISA-N 0 0 240.211 0.363 10 0 BCAERN COc1cc(NS(=O)(=O)N(C)C)ccn1 ZINC000336715420 175003538 /nfs/dbraw/zinc/00/35/38/175003538.db2.gz WOWYTRKIVLIBTH-UHFFFAOYSA-N 0 0 231.277 0.309 10 0 BCAERN COc1cc(OC)c(-c2nn[nH]n2)c(OC)c1 ZINC000083263579 175006223 /nfs/dbraw/zinc/00/62/23/175006223.db2.gz URLLOILTSZAPRI-UHFFFAOYSA-N 0 0 236.231 0.893 10 0 BCAERN COc1cc(OC2CC2)cc(S(N)(=O)=O)n1 ZINC000095730381 175012387 /nfs/dbraw/zinc/01/23/87/175012387.db2.gz XRPWCELQAUGCMM-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1cc(S(N)(=O)=O)ccc1OC1CC1 ZINC000095730904 175012903 /nfs/dbraw/zinc/01/29/03/175012903.db2.gz IWDRNDFKZWHZTM-UHFFFAOYSA-N 0 0 243.284 0.884 10 0 BCAERN COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1OC ZINC000071562724 175029900 /nfs/dbraw/zinc/02/99/00/175029900.db2.gz HNBBMGXWVDKYSV-UHFFFAOYSA-N 0 0 248.238 0.747 10 0 BCAERN COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)c(OC)c1 ZINC000071562726 175029903 /nfs/dbraw/zinc/02/99/03/175029903.db2.gz OXRVXSOGCGWJMS-UHFFFAOYSA-N 0 0 248.238 0.747 10 0 BCAERN COc1ccc(-n2cnnn2)cc1C=O ZINC000038996914 175044737 /nfs/dbraw/zinc/04/47/37/175044737.db2.gz PITHNUWDJUJELK-UHFFFAOYSA-N 0 0 204.189 0.483 10 0 BCAERN COc1ccc(-n2cnc(CO)n2)cc1 ZINC000090547812 175044958 /nfs/dbraw/zinc/04/49/58/175044958.db2.gz WWIOKCSSHPRDCQ-UHFFFAOYSA-N 0 0 205.217 0.768 10 0 BCAERN COc1ccc(C)cc1N1CC(=O)NC(=O)C1 ZINC000049826387 175077053 /nfs/dbraw/zinc/07/70/53/175077053.db2.gz IITYMYGJQODVAS-UHFFFAOYSA-N 0 0 234.255 0.466 10 0 BCAERN COc1ccc(C)cc1[C@@](C)(N)C(N)=O ZINC000037460060 175081205 /nfs/dbraw/zinc/08/12/05/175081205.db2.gz XMRCLLALPGDZCM-LLVKDONJSA-N 0 0 208.261 0.663 10 0 BCAERN COc1ccc(CN2C(=O)CNC(=O)[C@@H]2C)cc1 ZINC000071294612 175096966 /nfs/dbraw/zinc/09/69/66/175096966.db2.gz YVVKGWKPKGDDLZ-VIFPVBQESA-N 0 0 248.282 0.542 10 0 BCAERN COc1ccc(CN2CC(=O)NC2=O)cc1 ZINC000070064620 175098115 /nfs/dbraw/zinc/09/81/15/175098115.db2.gz JHSHOHXFVOEBTJ-UHFFFAOYSA-N 0 0 220.228 0.747 10 0 BCAERN COc1ccc(CN2CCNC(=O)C2)cc1N ZINC000020566270 175100232 /nfs/dbraw/zinc/10/02/32/175100232.db2.gz QWIWDDHSHCRJTJ-UHFFFAOYSA-N 0 0 235.287 0.209 10 0 BCAERN COc1ccc(CN2N=C[C@H](N)C2=O)cc1 ZINC000095616557 175103350 /nfs/dbraw/zinc/10/33/50/175103350.db2.gz UVKTUWDZSUIILS-JTQLQIEISA-N 0 0 219.244 0.351 10 0 BCAERN COc1ccc(CN[C@@H](C)C(N)=O)c(OC)c1 ZINC000035148741 175108071 /nfs/dbraw/zinc/10/80/71/175108071.db2.gz HYHTYIJRWNZNRQ-QMMMGPOBSA-N 0 0 238.287 0.667 10 0 BCAERN COc1ccc(Cl)cc1S(=O)(=O)NN ZINC000041272067 175122246 /nfs/dbraw/zinc/12/22/46/175122246.db2.gz WLZSDIDUPHIHPV-UHFFFAOYSA-N 0 0 236.680 0.501 10 0 BCAERN COc1ccc(N)c(C(=O)N[C@@H](C)CO)c1 ZINC000037846940 175137472 /nfs/dbraw/zinc/13/74/72/175137472.db2.gz DIJBKHDDTDEDAA-ZETCQYMHSA-N 0 0 224.260 0.388 10 0 BCAERN COc1ccc(N)c(C(=O)N(C)CCO)c1 ZINC000037846881 175137600 /nfs/dbraw/zinc/13/76/00/175137600.db2.gz BGROWBCTTKWNRE-UHFFFAOYSA-N 0 0 224.260 0.342 10 0 BCAERN COc1ccc(N)cc1NC(=O)C[S@@](C)=O ZINC000040972161 175138247 /nfs/dbraw/zinc/13/82/47/175138247.db2.gz YXPRWOOUJNXVSU-INIZCTEOSA-N 0 0 242.300 0.594 10 0 BCAERN COc1ccc(N)cc1S(=O)(=O)N(C)OC ZINC000036825490 175138358 /nfs/dbraw/zinc/13/83/58/175138358.db2.gz PSUYJYMGFVTNGS-UHFFFAOYSA-N 0 0 246.288 0.459 10 0 BCAERN COc1ccc(N)cc1NC(=O)[C@@H](C)O ZINC000036949444 175138647 /nfs/dbraw/zinc/13/86/47/175138647.db2.gz WPGSBLIPBVHPQF-ZCFIWIBFSA-N 0 0 210.233 0.597 10 0 BCAERN COc1ccc(NC(=O)[C@H]2CSCN2)cn1 ZINC000019424585 175147844 /nfs/dbraw/zinc/14/78/44/175147844.db2.gz AIRMPABRHVMUSR-MRVPVSSYSA-N 0 0 239.300 0.691 10 0 BCAERN COc1ccc(NCCN2CCOCC2)cn1 ZINC000020035242 175151113 /nfs/dbraw/zinc/15/11/13/175151113.db2.gz KGTIXMJHFZFFDL-UHFFFAOYSA-N 0 0 237.303 0.834 10 0 BCAERN COc1ccc(NS(=O)(=O)N(C)C)cc1N ZINC000032102161 175153585 /nfs/dbraw/zinc/15/35/85/175153585.db2.gz MKGGVOOATQLRPQ-UHFFFAOYSA-N 0 0 245.304 0.496 10 0 BCAERN COc1ccc(N[C@@H]2CCS(=O)(=O)C2)cn1 ZINC000019258531 175154122 /nfs/dbraw/zinc/15/41/22/175154122.db2.gz NECSNTBULJOMHS-SECBINFHSA-N 0 0 242.300 0.689 10 0 BCAERN COc1ccc(OC)c([C@@H]([NH3+])c2nnn[n-]2)c1 ZINC000019729481 175168223 /nfs/dbraw/zinc/16/82/23/175168223.db2.gz LAUKVIMJZZUEPH-SECBINFHSA-N 0 0 235.247 0.265 10 0 BCAERN COc1ccc(OC)c([C@H](N)C(N)=O)c1 ZINC000037870624 175168646 /nfs/dbraw/zinc/16/86/46/175168646.db2.gz QQRLGURVNNQHEH-VIFPVBQESA-N 0 0 210.233 0.189 10 0 BCAERN COc1ccc(S(=O)(=O)[C@H](C)O)cc1 ZINC000071609445 175174531 /nfs/dbraw/zinc/17/45/31/175174531.db2.gz TXWRLDRAYOFJMQ-SSDOTTSWSA-N 0 0 216.258 0.807 10 0 BCAERN COc1ccc([C@@H](O)C(N)=O)cc1Cl ZINC000077307769 175180795 /nfs/dbraw/zinc/18/07/95/175180795.db2.gz NJFYPJLCGQHVBD-MRVPVSSYSA-N 0 0 215.636 0.867 10 0 BCAERN COc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])cc1C ZINC000082360872 175181202 /nfs/dbraw/zinc/18/12/02/175181202.db2.gz BRMVGWDPJIJYDS-NXEZZACHSA-N 0 0 225.244 0.449 10 0 BCAERN COc1ccc([C@@H]2CS(=O)(=O)CCN2)cc1 ZINC000070674916 175184332 /nfs/dbraw/zinc/18/43/32/175184332.db2.gz XSGWYNXUPWOKHI-NSHDSACASA-N 0 0 241.312 0.754 10 0 BCAERN COc1ccc([C@H]2CNC(=O)CN2)cc1 ZINC000106886260 175195991 /nfs/dbraw/zinc/19/59/91/175195991.db2.gz IDEMMAJRIWORAD-SNVBAGLBSA-N 0 0 206.245 0.456 10 0 BCAERN COc1ccc([C@H]2NC(=O)NC2=O)cc1OC ZINC000001667945 175198177 /nfs/dbraw/zinc/19/81/77/175198177.db2.gz DAQRVONEYVCTSF-SECBINFHSA-N 0 0 236.227 0.584 10 0 BCAERN COc1ccc([C@]2(C)NCCNC2=O)cc1 ZINC000051924597 175200374 /nfs/dbraw/zinc/20/03/74/175200374.db2.gz NEWHKOAATOZFKV-LBPRGKRZSA-N 0 0 220.272 0.630 10 0 BCAERN COc1ccc([C@]2(C)NC(=O)NC2=O)cc1F ZINC000019508871 175200418 /nfs/dbraw/zinc/20/04/18/175200418.db2.gz IVSYJPFVGQTOOX-NSHDSACASA-N 0 0 238.218 0.889 10 0 BCAERN COc1ccc2c(NN)cc(=O)[nH]c2c1 ZINC000090548224 175205495 /nfs/dbraw/zinc/20/54/95/175205495.db2.gz QODSLANMQDCTBN-UHFFFAOYSA-N 0 0 205.217 0.822 10 0 BCAERN COc1ccc2c(c1)C(=O)C(=O)N2CCO ZINC000042102618 175206447 /nfs/dbraw/zinc/20/64/47/175206447.db2.gz NSIARJUNFGBKDZ-UHFFFAOYSA-N 0 0 221.212 0.217 10 0 BCAERN COc1ccc2c(c1)C[NH2+][C@H](C(=O)[O-])C2 ZINC000039643236 175210494 /nfs/dbraw/zinc/21/04/94/175210494.db2.gz YDNMAPUCPGTICT-JTQLQIEISA-N 0 0 207.229 0.794 10 0 BCAERN COc1ccc2c(c1)NC(=N)O[C@@]2(C)O ZINC000196649614 175211932 /nfs/dbraw/zinc/21/19/32/175211932.db2.gz VSUFEURMEIXXJT-SNVBAGLBSA-N 0 0 208.217 0.837 10 0 BCAERN COc1cccc(CN2C(=O)CC[C@@H](N)C2=O)c1 ZINC000057956442 175257041 /nfs/dbraw/zinc/25/70/41/175257041.db2.gz JRRRKLFPPYFBHY-LLVKDONJSA-N 0 0 248.282 0.672 10 0 BCAERN COc1cccc(NC(=O)c2nonc2N)c1 ZINC000049834391 175278436 /nfs/dbraw/zinc/27/84/36/175278436.db2.gz ZPZAYKXDTYOOHS-UHFFFAOYSA-N 0 0 234.215 0.913 10 0 BCAERN COc1cccc(NCC(=O)NC(N)=O)c1 ZINC000020055753 175278524 /nfs/dbraw/zinc/27/85/24/175278524.db2.gz MDUPGPFLJWZYKH-UHFFFAOYSA-N 0 0 223.232 0.302 10 0 BCAERN COc1cccc([C@@H]([NH3+])[C@H](O)C(=O)[O-])c1OC ZINC000105654274 175288560 /nfs/dbraw/zinc/28/85/60/175288560.db2.gz WIZUAKGGDWVKLC-BDAKNGLRSA-N 0 0 241.243 0.149 10 0 BCAERN COc1cccc2c1S(=O)(=O)[C@@H](C)[C@@H]2N ZINC000043636731 175305016 /nfs/dbraw/zinc/30/50/16/175305016.db2.gz JPVRVALSVXPMTI-RCOVLWMOSA-N 0 0 227.285 0.871 10 0 BCAERN COc1ccccc1-c1noc([C@@H](N)CO)n1 ZINC000035660810 175312080 /nfs/dbraw/zinc/31/20/80/175312080.db2.gz KFWAUYJRYGAQPJ-QMMMGPOBSA-N 0 0 235.243 0.737 10 0 BCAERN COc1ccccc1C(=O)C[NH2+][C@@H](C)C(=O)[O-] ZINC000098126190 175316711 /nfs/dbraw/zinc/31/67/11/175316711.db2.gz HEWVTTHZMBEJPS-QMMMGPOBSA-N 0 0 237.255 0.941 10 0 BCAERN COc1ccccc1C[C@H]1CC(=O)NC1=O ZINC000057939531 175333895 /nfs/dbraw/zinc/33/38/95/175333895.db2.gz FXQFDBLXKFMVME-VIFPVBQESA-N 0 0 219.240 0.900 10 0 BCAERN COc1ccccc1[C@H]1NC(=O)[C@H]2COCCN21 ZINC000093884999 175355037 /nfs/dbraw/zinc/35/50/37/175355037.db2.gz TXGDWOBTOIBBNG-PWSUYJOCSA-N 0 0 248.282 0.524 10 0 BCAERN COc1ccccc1[C@H]1NC(=O)NC1=O ZINC000049813313 175355304 /nfs/dbraw/zinc/35/53/04/175355304.db2.gz MSPRYRCVNUXVKV-MRVPVSSYSA-N 0 0 206.201 0.576 10 0 BCAERN COc1ccnc(N2C[C@H](F)C[C@@H]2CO)n1 ZINC000363743322 175363411 /nfs/dbraw/zinc/36/34/11/175363411.db2.gz JHMKOXKMKHHRBM-HTQZYQBOSA-N 0 0 227.239 0.394 10 0 BCAERN COc1ccnc(S(N)(=O)=O)c1OC1CC1 ZINC000095729616 175369035 /nfs/dbraw/zinc/36/90/35/175369035.db2.gz OPLBNWYYKLOHIC-UHFFFAOYSA-N 0 0 244.272 0.279 10 0 BCAERN COc1nc(N)nc2c1[C@H](C)CC(=O)N2 ZINC000034213394 175392446 /nfs/dbraw/zinc/39/24/46/175392446.db2.gz QFQBFFDHJDMIET-SCSAIBSYSA-N 0 0 208.221 0.513 10 0 BCAERN COc1nc(Cl)nc(NCc2cc[nH]n2)n1 ZINC000061514322 175392906 /nfs/dbraw/zinc/39/29/06/175392906.db2.gz OKMMJJOREKBSLX-UHFFFAOYSA-N 0 0 240.654 0.869 10 0 BCAERN COc1nc(N(C)CC(=O)N(C)C)ccc1N ZINC000037270801 175393033 /nfs/dbraw/zinc/39/30/33/175393033.db2.gz SGAGIFSDGDNUMQ-UHFFFAOYSA-N 0 0 238.291 0.197 10 0 BCAERN COc1nc(N[C@@H]2CCCNC2=O)ccc1N ZINC000050397353 175395931 /nfs/dbraw/zinc/39/59/31/175395931.db2.gz DAJCASSJLCPPIP-MRVPVSSYSA-N 0 0 236.275 0.363 10 0 BCAERN CS(=O)(=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000097015675 175427888 /nfs/dbraw/zinc/42/78/88/175427888.db2.gz LYYSFUAXTNGMOX-JTQLQIEISA-N 0 0 242.300 0.494 10 0 BCAERN CS(=O)(=O)c1nc2cc(N)ccc2o1 ZINC000042192923 175440331 /nfs/dbraw/zinc/44/03/31/175440331.db2.gz QFKZBXRANSXNCX-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN CSCC(=O)N1CCC[C@H](O)[C@@H]1C ZINC000307249984 175457388 /nfs/dbraw/zinc/45/73/88/175457388.db2.gz PCQKKFANPUMMSV-YUMQZZPRSA-N 0 0 203.307 0.721 10 0 BCAERN CSc1cnc2nc(N)nc(N)c2n1 ZINC000075616016 175585244 /nfs/dbraw/zinc/58/52/44/175585244.db2.gz DWTBHZLIFOGUMH-UHFFFAOYSA-N 0 0 208.250 0.306 10 0 BCAERN C[C@@H](Cc1ccco1)NC(=O)c1nonc1N ZINC000054420915 175774895 /nfs/dbraw/zinc/77/48/95/175774895.db2.gz IWHZXIIOAXAHHD-LURJTMIESA-N 0 0 236.231 0.606 10 0 BCAERN C[C@@H](Cn1c(=O)oc2cccnc21)C(N)=S ZINC000057877578 175778531 /nfs/dbraw/zinc/77/85/31/175778531.db2.gz UZPUCELAVOQETQ-LURJTMIESA-N 0 0 237.284 0.912 10 0 BCAERN C[C@@H](NC(=O)c1ccnc(N)c1)[C@H]1CCCO1 ZINC000050702524 175851219 /nfs/dbraw/zinc/85/12/19/175851219.db2.gz MHPUONOUNOYYQI-PSASIEDQSA-N 0 0 235.287 0.961 10 0 BCAERN C[C@@H](O)CNC(=O)c1cc(N)ccc1F ZINC000035651563 175979044 /nfs/dbraw/zinc/97/90/44/175979044.db2.gz IEHPTOWQLPPGTI-ZCFIWIBFSA-N 0 0 212.224 0.519 10 0 BCAERN C[C@@H](O)c1ccccc1NC(=O)Cn1cncn1 ZINC000049550422 176000020 /nfs/dbraw/zinc/00/00/20/176000020.db2.gz HTGQFEWVSZRYRP-SECBINFHSA-N 0 0 246.270 0.970 10 0 BCAERN C[C@@H](Sc1ccc(N)cc1)C(=O)NC(N)=O ZINC000037182384 176009612 /nfs/dbraw/zinc/00/96/12/176009612.db2.gz JPQCKDIZYCQMQA-ZCFIWIBFSA-N 0 0 239.300 0.944 10 0 BCAERN C[C@@H](c1ccc(N)cc1)N1CCNC(=O)C1 ZINC000040908715 176016001 /nfs/dbraw/zinc/01/60/01/176016001.db2.gz NVYHBUHIZJVPBE-VIFPVBQESA-N 0 0 219.288 0.762 10 0 BCAERN C[C@@H](c1ccco1)N1CC[NH2+]C[C@@H]1C(=O)[O-] ZINC000084022193 176032980 /nfs/dbraw/zinc/03/29/80/176032980.db2.gz PUDZUQVRAIRGOX-DTWKUNHWSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@@H]1C(=O)NCCN1C(=O)[C@H](N)c1ccccc1 ZINC000104134295 176045927 /nfs/dbraw/zinc/04/59/27/176045927.db2.gz UQCBJSGNVFPCOG-MWLCHTKSSA-N 0 0 247.298 0.033 10 0 BCAERN C[C@@H]1CC(N)=[NH+]N1c1nc(C(=O)[O-])cs1 ZINC000045809395 176053357 /nfs/dbraw/zinc/05/33/57/176053357.db2.gz IAJOOCPZZUVGHU-SCSAIBSYSA-N 0 0 226.261 0.712 10 0 BCAERN C[C@@H]1CCC=C2N(C)C=C(C(N)=O)C(=O)N21 ZINC000006030792 176062366 /nfs/dbraw/zinc/06/23/66/176062366.db2.gz OVTCEDCBXAYKQZ-SSDOTTSWSA-N 0 0 221.260 0.153 10 0 BCAERN C[C@@H]1CCCCN1C(=O)C[NH2+]CCCC(=O)[O-] ZINC000035422592 176067223 /nfs/dbraw/zinc/06/72/23/176067223.db2.gz HZJHPUXYICBOGO-SNVBAGLBSA-N 0 0 242.319 0.842 10 0 BCAERN C[C@@H]1CCCCN1C(=O)c1nonc1N ZINC000054419662 176069116 /nfs/dbraw/zinc/06/91/16/176069116.db2.gz PWPXWMLFXMPVQP-ZCFIWIBFSA-N 0 0 210.237 0.666 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)C[NH2+]CCC(=O)[O-] ZINC000035386380 176078384 /nfs/dbraw/zinc/07/83/84/176078384.db2.gz FBVSRSOZFAALFW-ZJUUUORDSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)C[NH2+]CCC(=O)[O-] ZINC000035386384 176086879 /nfs/dbraw/zinc/08/68/79/176086879.db2.gz FBVSRSOZFAALFW-NXEZZACHSA-N 0 0 242.319 0.746 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)c1nc(N)n[nH]1 ZINC000055164292 176087339 /nfs/dbraw/zinc/08/73/39/176087339.db2.gz NWAXNKMEBCPDMX-RNFRBKRXSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@@H]1CCC[N@H+](C[C@](C)(N)C(=O)[O-])C1 ZINC000045228317 176099172 /nfs/dbraw/zinc/09/91/72/176099172.db2.gz UPYZEKLPUANPQY-SCZZXKLOSA-N 0 0 200.282 0.520 10 0 BCAERN C[C@@H]1CCC[C@@H]1OC[C@H](O)CN1CCOCC1 ZINC000035590731 176132528 /nfs/dbraw/zinc/13/25/28/176132528.db2.gz PTNLBEFQQFGPBE-UPJWGTAASA-N 0 0 243.347 0.885 10 0 BCAERN C[C@@H]1CCC[C@@](NC(=O)C[NH3+])(C(=O)[O-])C1 ZINC000041036596 176134087 /nfs/dbraw/zinc/13/40/87/176134087.db2.gz WEFHRCBCGQNINQ-XCBNKYQSSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000306885361 176221406 /nfs/dbraw/zinc/22/14/06/176221406.db2.gz RGILHJPSEFOXCE-FNCVBFRFSA-N 0 0 201.266 0.439 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CC[C@H](O)C2(C)C)O1 ZINC000336694296 176194337 /nfs/dbraw/zinc/19/43/37/176194337.db2.gz YAFJHTBPCSQOAW-UTLUCORTSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCN(C)CC2)O1 ZINC000126368855 176194694 /nfs/dbraw/zinc/19/46/94/176194694.db2.gz LTARVADAPPEJBS-ZJUUUORDSA-N 0 0 212.293 0.328 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC[C@@H]1CC[C@@H](C)C1 ZINC000358034159 176205077 /nfs/dbraw/zinc/20/50/77/176205077.db2.gz TWADRKHNXMEGQD-IWSPIJDZSA-N 0 0 227.308 0.596 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)CC(=O)N(C)C)O1 ZINC000124338810 176218696 /nfs/dbraw/zinc/21/86/96/176218696.db2.gz BQMMGCBILOXNMN-RKDXNWHRSA-N 0 0 228.292 0.101 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(CCO)CC(F)F)O1 ZINC000194843788 176219711 /nfs/dbraw/zinc/21/97/11/176219711.db2.gz OZARUHHTXUGGHZ-HTQZYQBOSA-N 0 0 237.246 0.640 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@@H](O)C2(C)C)O1 ZINC000336694294 176219948 /nfs/dbraw/zinc/21/99/48/176219948.db2.gz YAFJHTBPCSQOAW-OPRDCNLKSA-N 0 0 227.304 0.926 10 0 BCAERN C[C@@H]1CC[C@H](CNC(=O)[C@H]2CNC(=O)C2)C1 ZINC000300242025 176227411 /nfs/dbraw/zinc/22/74/11/176227411.db2.gz LEPAHGPWWCEDSH-KXUCPTDWSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CCC[NH2+]C2)C[C@H]1C(=O)[O-] ZINC000104220416 176254880 /nfs/dbraw/zinc/25/48/80/176254880.db2.gz RTKJTAJXKHQIAA-OPRDCNLKSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@@H]1CN(C(=O)c2cccnc2N)[C@H](C)CO1 ZINC000050702927 176262670 /nfs/dbraw/zinc/26/26/70/176262670.db2.gz WSYJRCKFYWEULR-RKDXNWHRSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H]1CN(C(=O)c2cn[nH]c2)C[C@@H](C)O1 ZINC000036164936 176264043 /nfs/dbraw/zinc/26/40/43/176264043.db2.gz LNZDAZDNSYAIQL-HTQZYQBOSA-N 0 0 209.249 0.659 10 0 BCAERN COC[C@@H](C)NCc1nsc(N(C)C)n1 ZINC000309069989 487633708 /nfs/dbraw/zinc/63/37/08/487633708.db2.gz BAXAROBQTQHTGK-SSDOTTSWSA-N 0 0 230.337 0.729 10 0 BCAERN C[C@@H]1CN(Cc2nnsc2N)CCO1 ZINC000050792520 176313335 /nfs/dbraw/zinc/31/33/35/176313335.db2.gz FPFRRKXYTQBYQE-ZCFIWIBFSA-N 0 0 214.294 0.341 10 0 BCAERN C[C@@H]1CNC[C@@H](C)[NH+]1C(C)(C)C(=O)[O-] ZINC000077004123 176328437 /nfs/dbraw/zinc/32/84/37/176328437.db2.gz CNJMVOKMUZECHT-HTQZYQBOSA-N 0 0 200.282 0.532 10 0 BCAERN C[C@@H]1COCCN1CC(=O)Nc1cccc(N)c1 ZINC000035773707 176336682 /nfs/dbraw/zinc/33/66/82/176336682.db2.gz ZVRGNCJGQCTLMK-SNVBAGLBSA-N 0 0 249.314 0.928 10 0 BCAERN C[C@@H]1COC[C@@H](C)C1S(=O)(=O)N(C)C ZINC000095091012 176346093 /nfs/dbraw/zinc/34/60/93/176346093.db2.gz UJCWMROFSSCRIG-HTQZYQBOSA-N 0 0 221.322 0.549 10 0 BCAERN C[C@@H](NC1=N[C@H](C)CS1)c1nncn1C ZINC000050420810 176348912 /nfs/dbraw/zinc/34/89/12/176348912.db2.gz SUUYARKSBOMOGU-RNFRBKRXSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@@H]1C[C@@H](C)N1S(=O)(=O)CC1(C)COC1 ZINC000336539817 176363684 /nfs/dbraw/zinc/36/36/84/176363684.db2.gz KTKISWCMPAKMSS-RKDXNWHRSA-N 0 0 233.333 0.835 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1cc(N)cc(N)c1 ZINC000052268554 176403585 /nfs/dbraw/zinc/40/35/85/176403585.db2.gz BBKBZIOUDCGVPN-LDWIPMOCSA-N 0 0 205.261 0.989 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccon1 ZINC000281684576 176455312 /nfs/dbraw/zinc/45/53/12/176455312.db2.gz DLOZLCDKQTXKES-BQBZGAKWSA-N 0 0 223.232 0.072 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1CCCOC1 ZINC000337693946 176456256 /nfs/dbraw/zinc/45/62/56/176456256.db2.gz AAASWQPLEMRUOU-LPEHRKFASA-N 0 0 240.303 0.196 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCO[C@H]1C)n1cncn1 ZINC000355852924 176479741 /nfs/dbraw/zinc/47/97/41/176479741.db2.gz CZJWCNLLXDSQBG-HRDYMLBCSA-N 0 0 224.264 0.133 10 0 BCAERN C[C@@]1(NCc2ncc[nH]2)CCS(=O)(=O)C1 ZINC000044390591 176540486 /nfs/dbraw/zinc/54/04/86/176540486.db2.gz CQPXKSDGYYDJBW-SECBINFHSA-N 0 0 229.305 0.077 10 0 BCAERN C[C@@]1(c2ccccc2F)NCCNC1=O ZINC000051924709 176547457 /nfs/dbraw/zinc/54/74/57/176547457.db2.gz ZCINKQQDIXBFCJ-NSHDSACASA-N 0 0 208.236 0.760 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)NCCC[NH2+]C1CC1 ZINC000054055072 176582502 /nfs/dbraw/zinc/58/25/02/176582502.db2.gz XXEVPGUEHUDTSB-MRVPVSSYSA-N 0 0 243.307 0.243 10 0 BCAERN C[C@H](CO)Nc1ccc(C(N)=O)cc1N ZINC000035600350 176707953 /nfs/dbraw/zinc/70/79/53/176707953.db2.gz QXQWDDYDJYORCN-ZCFIWIBFSA-N 0 0 209.249 0.160 10 0 BCAERN C[C@H](NC(=O)c1nonc1N)c1ccco1 ZINC000049834656 176823034 /nfs/dbraw/zinc/82/30/34/176823034.db2.gz MQAFBHDEUWSMJS-YFKPBYRVSA-N 0 0 222.204 0.736 10 0 BCAERN C[C@H](NC1=NC[C@@H](C)S1)c1nncn1C ZINC000050420793 176826704 /nfs/dbraw/zinc/82/67/04/176826704.db2.gz SMUNBXPOFJXAND-RQJHMYQMSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@H](NCC(=O)NC(C)(C)C)c1nncn1C ZINC000050419592 176832758 /nfs/dbraw/zinc/83/27/58/176832758.db2.gz QNIWAROZAKLBFI-QMMMGPOBSA-N 0 0 239.323 0.380 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cccc(F)c1N ZINC000054213052 176969795 /nfs/dbraw/zinc/96/97/95/176969795.db2.gz QBZWOVFJSWZGOW-ZETCQYMHSA-N 0 0 226.251 0.861 10 0 BCAERN C[C@H](O)S(=O)(=O)c1ccc(N)cc1 ZINC000098090966 177003166 /nfs/dbraw/zinc/00/31/66/177003166.db2.gz GWGWUASZPVZJQS-ZCFIWIBFSA-N 0 0 201.247 0.381 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@]1(C)CCCO1 ZINC000306828977 177010897 /nfs/dbraw/zinc/01/08/97/177010897.db2.gz JBMKUIHQWBADMW-OYNCUSHFSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCCCO1 ZINC000306742988 177010920 /nfs/dbraw/zinc/01/09/20/177010920.db2.gz GPFQCJAGYWBYRF-XHNCKOQMSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cnns1 ZINC000306690016 177011930 /nfs/dbraw/zinc/01/19/30/177011930.db2.gz LQFZXDUMGWSWPD-WHFBIAKZSA-N 0 0 201.251 0.037 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(-c2ccncc2)no1 ZINC000020564528 177013082 /nfs/dbraw/zinc/01/30/82/177013082.db2.gz RFGQQFKHHQYYBZ-XPUUQOCRSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](O)c1cccc(OCC(=O)NC(N)=O)c1 ZINC000035627759 177017581 /nfs/dbraw/zinc/01/75/81/177017581.db2.gz CAKUTDPVESXKAK-ZETCQYMHSA-N 0 0 238.243 0.314 10 0 BCAERN C[C@H](O)c1ccccc1NC(=O)Cn1cncn1 ZINC000049550419 177018179 /nfs/dbraw/zinc/01/81/79/177018179.db2.gz HTGQFEWVSZRYRP-VIFPVBQESA-N 0 0 246.270 0.970 10 0 BCAERN C[C@H](O)c1nc2c(cnn2C2CC2)c(=O)[nH]1 ZINC000033358891 177018603 /nfs/dbraw/zinc/01/86/03/177018603.db2.gz YCTGPYWZCJIOMT-YFKPBYRVSA-N 0 0 220.232 0.508 10 0 BCAERN C[C@H](OCCCc1ccncc1)C(N)=O ZINC000061679625 177021284 /nfs/dbraw/zinc/02/12/84/177021284.db2.gz MFLWPBWPUONFJO-VIFPVBQESA-N 0 0 208.261 0.905 10 0 BCAERN C[C@H](Oc1ccc(CO)cc1)C(=O)NC(N)=O ZINC000020297268 177022722 /nfs/dbraw/zinc/02/27/22/177022722.db2.gz ZWISQXSNAGZSOV-ZETCQYMHSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@H](Sc1ccc(N)cn1)C(=O)NC(N)=O ZINC000037191735 177029538 /nfs/dbraw/zinc/02/95/38/177029538.db2.gz JUKWTHSWQVROBQ-YFKPBYRVSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@H](Sc1nc(N)n[nH]1)C(=O)N1CCCC1 ZINC000005472876 177030106 /nfs/dbraw/zinc/03/01/06/177030106.db2.gz IBZDLGZIMRHVAE-LURJTMIESA-N 0 0 241.320 0.490 10 0 BCAERN C[C@H](c1ccc(F)cc1)N1CC(=O)NC(=O)C1 ZINC000104255897 177033937 /nfs/dbraw/zinc/03/39/37/177033937.db2.gz CNQGXTMRHZYXPU-MRVPVSSYSA-N 0 0 236.246 0.845 10 0 BCAERN C[C@H](c1ccccc1)N(C)C(=O)CN1CC(O)C1 ZINC000071214570 177038135 /nfs/dbraw/zinc/03/81/35/177038135.db2.gz RJTJADXHOOGMGE-LLVKDONJSA-N 0 0 248.326 0.883 10 0 BCAERN C[C@H](c1nccn1C)S(=O)(=O)N1CCCC1 ZINC000095088653 177053922 /nfs/dbraw/zinc/05/39/22/177053922.db2.gz UEVMDQBDKNTFCX-SECBINFHSA-N 0 0 243.332 0.907 10 0 BCAERN C[C@H]1C(=O)Nc2ccc(C(=O)CO)cc21 ZINC000103659156 177060695 /nfs/dbraw/zinc/06/06/95/177060695.db2.gz GLBPCEAPSGUMPD-ZCFIWIBFSA-N 0 0 205.213 0.917 10 0 BCAERN C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CO ZINC000021953109 177063226 /nfs/dbraw/zinc/06/32/26/177063226.db2.gz CPQQNWCCEZJEJY-QMMMGPOBSA-N 0 0 234.255 0.743 10 0 BCAERN C[C@H]1CC(NC(=O)[C@@H](N)CC(N)=O)C[C@H](C)C1 ZINC000220541756 177064315 /nfs/dbraw/zinc/06/43/15/177064315.db2.gz GTVVQECNNJTAME-MRTMQBJTSA-N 0 0 241.335 0.130 10 0 BCAERN C[C@H]1CCCCN1S(=O)(=O)N1CCC[C@@H]1N ZINC000020258018 177079200 /nfs/dbraw/zinc/07/92/00/177079200.db2.gz JOEYLWJRBBMXJV-VHSXEESVSA-N 0 0 247.364 0.486 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@H](N)c2cnn(C)c2)C1 ZINC000098210033 177094395 /nfs/dbraw/zinc/09/43/95/177094395.db2.gz MCZFMIJBEUWKFA-GXSJLCMTSA-N 0 0 236.319 0.678 10 0 BCAERN C[C@H]1CCCN(C(=O)c2ccc(N)nn2)C1 ZINC000050697806 177095120 /nfs/dbraw/zinc/09/51/20/177095120.db2.gz MITBTTANTJETHE-QMMMGPOBSA-N 0 0 220.276 0.931 10 0 BCAERN C[C@H]1CCC[C@@H](NC(=O)C2=NNC(=O)CC2)C1 ZINC000035208082 177121682 /nfs/dbraw/zinc/12/16/82/177121682.db2.gz PMLILPRWISQNHE-DTWKUNHWSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@H]1CCC[C@@](NC(=O)CC[NH3+])(C(=O)[O-])C1 ZINC000041036609 177127407 /nfs/dbraw/zinc/12/74/07/177127407.db2.gz CGZPPNSCCYBRGV-KWQFWETISA-N 0 0 228.292 0.485 10 0 BCAERN C[C@H]1CCC[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000070836075 177140884 /nfs/dbraw/zinc/14/08/84/177140884.db2.gz JPXJQXPXZPNAER-JGVFFNPUSA-N 0 0 223.276 0.557 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCSCC2)C[C@@H]1O ZINC000336471379 177149797 /nfs/dbraw/zinc/14/97/97/177149797.db2.gz LHVUTGHDNXMWSK-UWVGGRQHSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@H]1CC[N@H+](C[C@]2(C(=O)[O-])CCOC2)C1 ZINC000051288766 177162632 /nfs/dbraw/zinc/16/26/32/177162632.db2.gz MEGNVTMXNFNEKU-GXSJLCMTSA-N 0 0 213.277 0.820 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)c2ccnc(N)c2)C1 ZINC000050669661 177170226 /nfs/dbraw/zinc/17/02/26/177170226.db2.gz WAFSMKOHLFGRLC-QMMMGPOBSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@H]1CCN(c2ncc(N)cc2C(N)=O)C1 ZINC000042139451 177172027 /nfs/dbraw/zinc/17/20/27/177172027.db2.gz OOHDYMFARQMDCN-ZETCQYMHSA-N 0 0 220.276 0.609 10 0 BCAERN C[C@@H]1CC[C@H](C)C12C(=O)NC(=O)NC2=O ZINC000006030958 177182318 /nfs/dbraw/zinc/18/23/18/177182318.db2.gz AYSCKFJUEHEIFG-OLQVQODUSA-N 0 0 210.233 0.405 10 0 BCAERN C[C@H]1CN(C(=O)C2([NH3+])CCOCC2)C[C@H](C)O1 ZINC000127695808 177212498 /nfs/dbraw/zinc/21/24/98/177212498.db2.gz JSYCAKHSQVVWDG-UWVGGRQHSA-N 0 0 242.319 0.130 10 0 BCAERN C[C@@H]1CO[C@@H](C)CN1C(=O)C1([NH3+])CCCC1 ZINC000037479505 177212510 /nfs/dbraw/zinc/21/25/10/177212510.db2.gz HOWVDQNHJYTECV-ZJUUUORDSA-N 0 0 226.320 0.894 10 0 BCAERN C[C@H]1CN(C(=O)c2c[nH]nc2N)CCCO1 ZINC000061938147 177225692 /nfs/dbraw/zinc/22/56/92/177225692.db2.gz IFSLTEXZDGWTLL-ZETCQYMHSA-N 0 0 224.264 0.243 10 0 BCAERN C[C@H]1CN(C(=O)c2cccnc2N)CCO1 ZINC000050202184 177228595 /nfs/dbraw/zinc/22/85/95/177228595.db2.gz BMSIOENKXQRGOE-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1CN(C(=O)c2ccnc(N)c2)C[C@H](C)O1 ZINC000050697706 177228973 /nfs/dbraw/zinc/22/89/73/177228973.db2.gz XHIVVXSYXYZZQC-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@H]1CN(C(=O)c2cccnc2N)[C@@H](C)CO1 ZINC000050702933 177228974 /nfs/dbraw/zinc/22/89/74/177228974.db2.gz WSYJRCKFYWEULR-IUCAKERBSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@@H](CC(=O)[O-])[N@@H+]1CCCO[C@@H](C)C1 ZINC000061919421 177273539 /nfs/dbraw/zinc/27/35/39/177273539.db2.gz BOJZSMUXRVPXAH-IUCAKERBSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@@H]1CCc2n[nH]cc2C1 ZINC000270093859 177289745 /nfs/dbraw/zinc/28/97/45/177289745.db2.gz DBHUVZJVVLDDPX-VHSXEESVSA-N 0 0 249.314 0.762 10 0 BCAERN C[C@H]1COCCN1Cc1ccc(C(N)=O)cc1N ZINC000035773416 177292809 /nfs/dbraw/zinc/29/28/09/177292809.db2.gz KPBHGHJTGZNZRR-VIFPVBQESA-N 0 0 249.314 0.588 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)C1=COCCO1 ZINC000130975283 177298691 /nfs/dbraw/zinc/29/86/91/177298691.db2.gz WXLJMWMOGGHFAD-IUCAKERBSA-N 0 0 227.260 0.510 10 0 BCAERN C[C@@H]1COC[C@H](C)N1Cc1nccc(N)n1 ZINC000269724033 177299125 /nfs/dbraw/zinc/29/91/25/177299125.db2.gz VMLVZVSJOPNZPP-DTORHVGOSA-N 0 0 222.292 0.668 10 0 BCAERN C[C@H]1COC[C@H](C)C1S(=O)(=O)NC1CC1 ZINC000095091017 177299306 /nfs/dbraw/zinc/29/93/06/177299306.db2.gz HWRWCVXYTKJKQS-YUMQZZPRSA-N 0 0 233.333 0.739 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCn1cccn1 ZINC000077369960 177300304 /nfs/dbraw/zinc/30/03/04/177300304.db2.gz KLEJVXRSONBWIS-QWRGUYRKSA-N 0 0 209.293 0.992 10 0 BCAERN C[C@H]1COC[C@H](C)N1Cc1nccc(N)n1 ZINC000269724036 177300563 /nfs/dbraw/zinc/30/05/63/177300563.db2.gz VMLVZVSJOPNZPP-IUCAKERBSA-N 0 0 222.292 0.668 10 0 BCAERN C[C@@H](NC1=N[C@@H](C)CS1)c1nncn1C ZINC000050420812 177302945 /nfs/dbraw/zinc/30/29/45/177302945.db2.gz SUUYARKSBOMOGU-NKWVEPMBSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@H]1C[C@@H]1CN(C)c1ncc(N)cc1C(N)=O ZINC000104406638 177342043 /nfs/dbraw/zinc/34/20/43/177342043.db2.gz WFBZXSHKCDHODG-JGVFFNPUSA-N 0 0 234.303 0.855 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)CNC(=O)c1ccccn1 ZINC000172537994 177346367 /nfs/dbraw/zinc/34/63/67/177346367.db2.gz DFQPPAAZONEUFU-WPRPVWTQSA-N 0 0 233.271 0.336 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1ccc(C(N)=O)cn1 ZINC000171044908 177349289 /nfs/dbraw/zinc/34/92/89/177349289.db2.gz FDIULPQMNKQPAO-RCOVLWMOSA-N 0 0 219.244 0.319 10 0 BCAERN C[C@@H]1CCN(C(=O)c2nonc2N)[C@@H](C)C1 ZINC000054432706 177356293 /nfs/dbraw/zinc/35/62/93/177356293.db2.gz DTPRQGJMDQCWGT-RQJHMYQMSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)C1=NN(C)C(=O)CC1 ZINC000171060938 177382734 /nfs/dbraw/zinc/38/27/34/177382734.db2.gz AFIGSFXNIBOZJY-POYBYMJQSA-N 0 0 209.249 0.119 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CCc1ccnn1C ZINC000122918359 177382811 /nfs/dbraw/zinc/38/28/11/177382811.db2.gz PASCBANGWSXABE-WCBMZHEXSA-N 0 0 207.277 0.877 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Cc1csc(N)n1 ZINC000055273333 177383501 /nfs/dbraw/zinc/38/35/01/177383501.db2.gz QXEJLZJNQWBHJL-CAHLUQPWSA-N 0 0 211.290 0.792 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Nc1nccn(C)c1=O ZINC000183887848 177384215 /nfs/dbraw/zinc/38/42/15/177384215.db2.gz DDNQETVWJRXNRJ-NKWVEPMBSA-N 0 0 222.248 0.310 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccc(CNC(N)=O)cc1 ZINC000075525740 177385031 /nfs/dbraw/zinc/38/50/31/177385031.db2.gz QPTACXKWQUUXAJ-GZMMTYOYSA-N 0 0 247.298 0.993 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000075523281 177385494 /nfs/dbraw/zinc/38/54/94/177385494.db2.gz AAAMKEZKOXHOOA-WCBMZHEXSA-N 0 0 248.282 0.689 10 0 BCAERN C[C@H]1C[C@H]1Nc1cc(N)cc(S(N)(=O)=O)c1 ZINC000052274483 177386066 /nfs/dbraw/zinc/38/60/66/177386066.db2.gz PNFBTXLQMNWHKR-QUBYGPBYSA-N 0 0 241.316 0.737 10 0 BCAERN C[C@H]1Cc2cc(N)ccc2N1S(C)(=O)=O ZINC000035207772 177388617 /nfs/dbraw/zinc/38/86/17/177388617.db2.gz DQVBKRBUKNVTCB-ZETCQYMHSA-N 0 0 226.301 0.979 10 0 BCAERN C[C@H]1[NH2+]CCC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000160646858 177395262 /nfs/dbraw/zinc/39/52/62/177395262.db2.gz JXGHTYZICWWYKJ-RITPCOANSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@H]1[NH2+]CCC[C@H]1[N-]C(=O)C(F)(F)F ZINC000160646622 177395962 /nfs/dbraw/zinc/39/59/62/177395962.db2.gz JXGHTYZICWWYKJ-PHDIDXHHSA-N 0 0 210.199 0.805 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCCC1 ZINC000328098587 177399320 /nfs/dbraw/zinc/39/93/20/177399320.db2.gz GVCDHSNBMXHNHY-ZJUUUORDSA-N 0 0 212.293 0.376 10 0 BCAERN C[C@]1(C(=O)NC2(C(=O)[O-])CCCC2)CC[NH2+]C1 ZINC000062898163 177454068 /nfs/dbraw/zinc/45/40/68/177454068.db2.gz UQJGMKKJTKKEHH-NSHDSACASA-N 0 0 240.303 0.500 10 0 BCAERN C[C@]1(C(=O)NCCO)CC1(Cl)Cl ZINC000098067089 177454635 /nfs/dbraw/zinc/45/46/35/177454635.db2.gz BIKCTXYMWDJSMK-ZCFIWIBFSA-N 0 0 212.076 0.679 10 0 BCAERN C[C@]1(Cc2ccccc2)NC(=O)COC1=O ZINC000196324481 177465578 /nfs/dbraw/zinc/46/55/78/177465578.db2.gz LQEKMWCFVOBELH-GFCCVEGCSA-N 0 0 219.240 0.661 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCO[C@H]1C ZINC000134587878 177547227 /nfs/dbraw/zinc/54/72/27/177547227.db2.gz USCYTWVATSPFHV-IONNQARKSA-N 0 0 209.249 0.625 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000282179855 177547270 /nfs/dbraw/zinc/54/72/70/177547270.db2.gz MXDYENYXIYEIFJ-APPZFPTMSA-N 0 0 236.275 0.115 10 0 BCAERN Cc1c(N)cc(C(=O)NCCO)cc1F ZINC000037483984 177610738 /nfs/dbraw/zinc/61/07/38/177610738.db2.gz BZRWEHURBMFERO-UHFFFAOYSA-N 0 0 212.224 0.438 10 0 BCAERN Cc1c(N)cccc1OCCN1CCNC1=O ZINC000035283089 177615756 /nfs/dbraw/zinc/61/57/56/177615756.db2.gz AZHYQXCJHSQQST-UHFFFAOYSA-N 0 0 235.287 0.981 10 0 BCAERN C[C@@]1(C(=O)NCC2CC(O)C2)CCCO1 ZINC000087230541 322933268 /nfs/dbraw/zinc/93/32/68/322933268.db2.gz XOCQYBVCZSJLOU-AMUVOQDHSA-N 0 0 213.277 0.443 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)[C@H]2CCCO2)C1 ZINC000401556269 226359408 /nfs/dbraw/zinc/35/94/08/226359408.db2.gz VWDATIACDNFLGQ-IVZWLZJFSA-N 0 0 213.277 0.395 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)c2ccc[nH]c2=O)C1 ZINC000401744199 226361685 /nfs/dbraw/zinc/36/16/85/226361685.db2.gz KSVALPHRNSFOAB-DTWKUNHWSA-N 0 0 236.271 0.630 10 0 BCAERN Cc1nccc(N2C[C@H](O)C[C@H](C)C2)n1 ZINC000401744367 226361719 /nfs/dbraw/zinc/36/17/19/226361719.db2.gz MQMMKMSCNPZPCA-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN Cc1nccc(N2C[C@H](C)C[C@@H](O)C2)n1 ZINC000401744365 226361790 /nfs/dbraw/zinc/36/17/90/226361790.db2.gz MQMMKMSCNPZPCA-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN Cc1cc(N2C[C@H](C)C[C@@H](O)C2)ncn1 ZINC000401753204 226361983 /nfs/dbraw/zinc/36/19/83/226361983.db2.gz RFOJTMFROANODD-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)c2cncc(O)c2)C1 ZINC000401767808 226362144 /nfs/dbraw/zinc/36/21/44/226362144.db2.gz VLNGGELSSWNNQK-GZMMTYOYSA-N 0 0 236.271 0.630 10 0 BCAERN C[C@H](NC(=O)c1cnc(N)cn1)C1CC1 ZINC000228568743 487679014 /nfs/dbraw/zinc/67/90/14/487679014.db2.gz IMVBCYNOOUKJJR-LURJTMIESA-N 0 0 206.249 0.587 10 0 BCAERN Cc1oncc1CN1CCO[C@@H](CO)C1 ZINC000527326214 262772890 /nfs/dbraw/zinc/77/28/90/262772890.db2.gz HVJJAODDZIKENQ-SNVBAGLBSA-N 0 0 212.249 0.176 10 0 BCAERN COc1ccnc(N[C@H]2CCC(=O)N[C@H]2C)n1 ZINC000393087912 262814192 /nfs/dbraw/zinc/81/41/92/262814192.db2.gz KHBGSIDWEKGNRI-YUMQZZPRSA-N 0 0 236.275 0.564 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1cccnn1 ZINC000527535338 262863182 /nfs/dbraw/zinc/86/31/82/262863182.db2.gz LKMDQJXSQJLLPI-SCZZXKLOSA-N 0 0 221.260 0.462 10 0 BCAERN COC1(CNC(=O)N[C@@H]2C[C@@H]2C)CCOCC1 ZINC000120838086 490069585 /nfs/dbraw/zinc/06/95/85/490069585.db2.gz OLDBNARJVVKURA-VHSXEESVSA-N 0 0 242.319 0.890 10 0 BCAERN CC1(C)C[C@@H]1CNC(=O)[C@@H]1COCCN1 ZINC000226350830 487716341 /nfs/dbraw/zinc/71/63/41/487716341.db2.gz RXUMDMDPVWCZDA-BDAKNGLRSA-N 0 0 212.293 0.137 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000669596418 487721044 /nfs/dbraw/zinc/72/10/44/487721044.db2.gz LVJOFBRQMJOSGO-RKDXNWHRSA-N 0 0 223.276 0.751 10 0 BCAERN CCC[C@@H](NC(=O)[C@@]1(CC)CCC[NH2+]1)C(=O)[O-] ZINC000215345416 487723670 /nfs/dbraw/zinc/72/36/70/487723670.db2.gz YGWWABCLFMNZQL-BXKDBHETSA-N 0 0 242.319 0.888 10 0 BCAERN CC(C)n1cc(NC(=O)[C@@H]2COCCN2)cn1 ZINC000088372310 487724150 /nfs/dbraw/zinc/72/41/50/487724150.db2.gz YQWCQYLVAQMPSB-JTQLQIEISA-N 0 0 238.291 0.391 10 0 BCAERN CCN(C[C@@H]1CCCO1)C(=O)[C@@H]1COCCN1 ZINC000088371946 487724017 /nfs/dbraw/zinc/72/40/17/487724017.db2.gz ZJOSGXXLFYRVDK-QWRGUYRKSA-N 0 0 242.319 0.002 10 0 BCAERN CN1C[C@@H](NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)CCC1=O ZINC000250622212 487736585 /nfs/dbraw/zinc/73/65/85/487736585.db2.gz PLZQYHYOYVFEGS-VLEAKVRGSA-N 0 0 236.315 0.770 10 0 BCAERN CC(=O)NCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250756459 487740205 /nfs/dbraw/zinc/74/02/05/487740205.db2.gz LEADXCHPJZKLPL-ILWJIGKKSA-N 0 0 210.277 0.285 10 0 BCAERN C[C@@H](O)CCNC(=O)Cc1ccccc1N ZINC000082990888 487768602 /nfs/dbraw/zinc/76/86/02/487768602.db2.gz JENWDUYELYEEIT-SECBINFHSA-N 0 0 222.288 0.698 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCC[C@@H]1C[NH3+] ZINC000089458898 487821534 /nfs/dbraw/zinc/82/15/34/487821534.db2.gz VVXBKGIANUPMKX-NXEZZACHSA-N 0 0 242.319 0.683 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089458568 487821645 /nfs/dbraw/zinc/82/16/45/487821645.db2.gz PGTXMOKSSATQJC-UTLUCORTSA-N 0 0 242.319 0.587 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@@H]1CCC[C@H]1C[NH3+] ZINC000089458901 487821729 /nfs/dbraw/zinc/82/17/29/487821729.db2.gz VVXBKGIANUPMKX-VHSXEESVSA-N 0 0 242.319 0.683 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CSCN1 ZINC000252392714 487823465 /nfs/dbraw/zinc/82/34/65/487823465.db2.gz WMLPWKZZPAYUTD-HRDYMLBCSA-N 0 0 230.333 0.069 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[C@@H]1C[NH3+] ZINC000089460963 487823990 /nfs/dbraw/zinc/82/39/90/487823990.db2.gz KTKVRIFOZKGTMW-KXUCPTDWSA-N 0 0 242.319 0.683 10 0 BCAERN NC(=O)[C@@H]1CCN1c1nc(Cl)cs1 ZINC000757149281 586428805 /nfs/dbraw/zinc/42/88/05/586428805.db2.gz ZRPLTMCJOFZWEA-BYPYZUCNSA-N 0 0 217.681 0.861 10 0 BCAERN CO[C@@H](C)C[N@@H+]1CCC[C@]1(C)C(=O)[O-] ZINC000252814804 487834292 /nfs/dbraw/zinc/83/42/92/487834292.db2.gz JGFYNCWAVAHWHD-WCBMZHEXSA-N 0 0 201.266 0.960 10 0 BCAERN CCc1nnsc1C(=O)NCC1CC(O)C1 ZINC000084446880 322960714 /nfs/dbraw/zinc/96/07/14/322960714.db2.gz BUDCXXSNUIPZBR-UHFFFAOYSA-N 0 0 241.316 0.601 10 0 BCAERN Cc1cc(C(=O)NCC2CC(O)C2)n(C)n1 ZINC000085165719 322961262 /nfs/dbraw/zinc/96/12/62/322961262.db2.gz FQFZKIKTHYLFCK-UHFFFAOYSA-N 0 0 223.276 0.229 10 0 BCAERN Nc1nccnc1C(=O)N1C[C@H]2CCC[C@H]21 ZINC000309592656 322964070 /nfs/dbraw/zinc/96/40/70/322964070.db2.gz HJBSBTXZUOIOBY-HTQZYQBOSA-N 0 0 218.260 0.683 10 0 BCAERN CCOC(=O)[C@H](CC)NC(C)(C)CO ZINC000082757930 643522612 /nfs/dbraw/zinc/52/26/12/643522612.db2.gz JWFFTXWQSOPUEH-QMMMGPOBSA-N 0 0 203.282 0.689 10 0 BCAERN NC(=O)C(F)(F)CNCCC1CCC1 ZINC000757122113 644863350 /nfs/dbraw/zinc/86/33/50/644863350.db2.gz PDKLTYYJPGNRPR-UHFFFAOYSA-N 0 0 206.236 0.887 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000083415129 487908814 /nfs/dbraw/zinc/90/88/14/487908814.db2.gz RXAJZRIVEFWKKI-IUCAKERBSA-N 0 0 201.266 0.816 10 0 BCAERN COC[C@@H](C)NCc1nc([C@@H](C)OC)no1 ZINC000309418068 487922711 /nfs/dbraw/zinc/92/27/11/487922711.db2.gz CZISBMCQDGNTCV-HTQZYQBOSA-N 0 0 229.280 0.902 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ccc(C)nn2)C1 ZINC000381588963 487932286 /nfs/dbraw/zinc/93/22/86/487932286.db2.gz COLZMBWZHGKVLQ-VHSXEESVSA-N 0 0 223.276 0.371 10 0 BCAERN COC[C@H](OC)C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000669090322 487951924 /nfs/dbraw/zinc/95/19/24/487951924.db2.gz UHOYGNPOYPLBDD-DCAQKATOSA-N 0 0 245.319 0.315 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NCCCF ZINC000154419109 323057070 /nfs/dbraw/zinc/05/70/70/323057070.db2.gz GVMFYSNSULSCMO-BQBZGAKWSA-N 0 0 203.213 0.271 10 0 BCAERN CC[C@@H]1CCCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110340911 323116429 /nfs/dbraw/zinc/11/64/29/323116429.db2.gz HBLDRRGQJSAPJZ-NXEZZACHSA-N 0 0 224.304 0.914 10 0 BCAERN O=C(Nc1ccc2c(c1)OCO2)[C@H]1CNC(=O)C1 ZINC000110340542 323116491 /nfs/dbraw/zinc/11/64/91/323116491.db2.gz PWQOHXJXTHLZIF-SSDOTTSWSA-N 0 0 248.238 0.490 10 0 BCAERN O=C(NCc1ccco1)[C@@H]1CNC(=O)C1 ZINC000110340652 323116528 /nfs/dbraw/zinc/11/65/28/323116528.db2.gz YLRWFJSBMVQIFK-ZETCQYMHSA-N 0 0 208.217 0.032 10 0 BCAERN CC[C@@H]1CCCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000110340923 323116552 /nfs/dbraw/zinc/11/65/52/323116552.db2.gz HBLDRRGQJSAPJZ-VHSXEESVSA-N 0 0 224.304 0.914 10 0 BCAERN COc1ccc(CNC(=O)[C@H]2CNC(=O)C2)cc1 ZINC000110342293 323116594 /nfs/dbraw/zinc/11/65/94/323116594.db2.gz QNDWMBFRJCYJNN-SNVBAGLBSA-N 0 0 248.282 0.448 10 0 BCAERN COc1ccccc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000110342906 323116760 /nfs/dbraw/zinc/11/67/60/323116760.db2.gz HAKOZYOZTYRTIM-SNVBAGLBSA-N 0 0 248.282 0.448 10 0 BCAERN O=C(Nc1ccc2n[nH]cc2c1)[C@@H]1CNC(=O)C1 ZINC000110350268 323116887 /nfs/dbraw/zinc/11/68/87/323116887.db2.gz DZDJEHVEVRMAQR-QMMMGPOBSA-N 0 0 244.254 0.638 10 0 BCAERN CN(C)c1ccccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110351700 323116949 /nfs/dbraw/zinc/11/69/49/323116949.db2.gz KEZZQXNRXINQOD-SECBINFHSA-N 0 0 247.298 0.827 10 0 BCAERN COCc1ccccc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000110353764 323116997 /nfs/dbraw/zinc/11/69/97/323116997.db2.gz PYASMWBKJQZZIE-JTQLQIEISA-N 0 0 248.282 0.908 10 0 BCAERN C[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000110356680 323117012 /nfs/dbraw/zinc/11/70/12/323117012.db2.gz ISSBGPHOGMKARM-UWVGGRQHSA-N 0 0 224.304 0.771 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCc2ccccc2C1 ZINC000110357250 323117021 /nfs/dbraw/zinc/11/70/21/323117021.db2.gz QUWBGTQNPSOOMQ-LBPRGKRZSA-N 0 0 244.294 0.707 10 0 BCAERN CC[C@H]1CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000110359871 323117168 /nfs/dbraw/zinc/11/71/68/323117168.db2.gz GRGBVHSVQSMPHP-VHSXEESVSA-N 0 0 224.304 0.771 10 0 BCAERN CN(Cc1cccc(O)c1)C(=O)[C@H]1CNC(=O)C1 ZINC000110367777 323117815 /nfs/dbraw/zinc/11/78/15/323117815.db2.gz JOSFDLBATNQAGV-SNVBAGLBSA-N 0 0 248.282 0.487 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)C(C1CC1)C1CC1 ZINC000050399579 323169975 /nfs/dbraw/zinc/16/99/75/323169975.db2.gz PLURUIDXMOUVTC-SNVBAGLBSA-N 0 0 236.315 0.770 10 0 BCAERN COC[C@H](CCO)NC(=O)C1CC(C)C1 ZINC000535941491 323194682 /nfs/dbraw/zinc/19/46/82/323194682.db2.gz BFKFOMWZPIBHPR-RTBKNWGFSA-N 0 0 215.293 0.546 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)CC1CC1 ZINC000399330991 323204419 /nfs/dbraw/zinc/20/44/19/323204419.db2.gz OOSIHOOIPGPDHG-WCBMZHEXSA-N 0 0 233.333 0.571 10 0 BCAERN O=C(NC1(C2CC2)CC1)[C@H]1CNC(=O)C1 ZINC000532377058 323256383 /nfs/dbraw/zinc/25/63/83/323256383.db2.gz ZIAQAJSWYYXWKU-SSDOTTSWSA-N 0 0 208.261 0.181 10 0 BCAERN Cc1nnccc1C(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000572006461 323522963 /nfs/dbraw/zinc/52/29/63/323522963.db2.gz ZJPYCOARFUECKV-WCBMZHEXSA-N 0 0 248.286 0.182 10 0 BCAERN O=C(NCC1CC(O)C1)c1c(O)cccc1O ZINC000232436127 323934866 /nfs/dbraw/zinc/93/48/66/323934866.db2.gz FZPFGYIZMDKARO-UHFFFAOYSA-N 0 0 237.255 0.599 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](N2CCCCC2)C1 ZINC000107214285 323942228 /nfs/dbraw/zinc/94/22/28/323942228.db2.gz JKQHMPFUDTULHQ-UWVGGRQHSA-N 0 0 212.293 0.535 10 0 BCAERN Cn1ccc(N2[C@@H](C[NH3+])CC[C@@H]2C(=O)[O-])c1 ZINC000536955181 323965376 /nfs/dbraw/zinc/96/53/76/323965376.db2.gz PFGUPNGAIVTCBX-PSASIEDQSA-N 0 0 223.276 0.406 10 0 BCAERN CC(=O)N1CCn2nc(Br)nc2C1 ZINC000536955455 323965861 /nfs/dbraw/zinc/96/58/61/323965861.db2.gz WNELERCRAXWMPP-UHFFFAOYSA-N 0 0 245.080 0.403 10 0 BCAERN COC(=O)CN1CC[C@@H](c2cccnc2)CC1=O ZINC000536957315 323967911 /nfs/dbraw/zinc/96/79/11/323967911.db2.gz CYTLCUSROYWZSE-SNVBAGLBSA-N 0 0 248.282 0.961 10 0 BCAERN COC[C@@](CC(C)(C)C)(ON)C(=O)OC ZINC000536959574 323971855 /nfs/dbraw/zinc/97/18/55/323971855.db2.gz KMAFBBQWHKEQGH-SNVBAGLBSA-N 0 0 219.281 0.871 10 0 BCAERN CC1(C)CCC[C@@H]1NC(=O)[C@H]1CNC(=O)C1 ZINC000122298110 324040077 /nfs/dbraw/zinc/04/00/77/324040077.db2.gz ZUCGDZYDIPZHQL-BDAKNGLRSA-N 0 0 224.304 0.817 10 0 BCAERN CC(=O)NC1CN(c2nc(C)nc(C)c2C)C1 ZINC000191903181 324196052 /nfs/dbraw/zinc/19/60/52/324196052.db2.gz HGHTWOZHNCWUCR-UHFFFAOYSA-N 0 0 234.303 0.727 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1C(=O)NC1CC(CO)C1 ZINC000529525463 324324767 /nfs/dbraw/zinc/32/47/67/324324767.db2.gz JFZSTZPULDNUQG-FEQXDSNMSA-N 0 0 241.331 0.933 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCC[C@H](O)C2)cn1 ZINC000637928538 487965768 /nfs/dbraw/zinc/96/57/68/487965768.db2.gz QZLULRJXCCVFAW-UWVGGRQHSA-N 0 0 235.287 0.697 10 0 BCAERN CCc1nnc(C)cc1C(=O)NCC1CC(O)C1 ZINC000229189338 324944014 /nfs/dbraw/zinc/94/40/14/324944014.db2.gz VQPKWKNFTDWIPY-UHFFFAOYSA-N 0 0 249.314 0.848 10 0 BCAERN C[C@H]1CC[C@H](C(=O)Nc2cnn(C)c2)O1 ZINC000130305105 325037237 /nfs/dbraw/zinc/03/72/37/325037237.db2.gz NAWYALYOOIKQHH-IONNQARKSA-N 0 0 209.249 0.926 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCNC(=O)C2(C)C)O1 ZINC000130453236 325053089 /nfs/dbraw/zinc/05/30/89/325053089.db2.gz FCJPRJLWZHMPEJ-BDAKNGLRSA-N 0 0 240.303 0.291 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(C)COC2)O1 ZINC000130512986 325060620 /nfs/dbraw/zinc/06/06/20/325060620.db2.gz GDRATAHWKLEION-DTWKUNHWSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NCC2(C)COC2)O1 ZINC000130513378 325060930 /nfs/dbraw/zinc/06/09/30/325060930.db2.gz GDRATAHWKLEION-IUCAKERBSA-N 0 0 213.277 0.707 10 0 BCAERN COCCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000130657296 325077199 /nfs/dbraw/zinc/07/71/99/325077199.db2.gz NWSJVWSFNHECPO-IUCAKERBSA-N 0 0 201.266 0.659 10 0 BCAERN CCOCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000131180106 325124009 /nfs/dbraw/zinc/12/40/09/325124009.db2.gz OOOCOAWYLHAGSQ-DTORHVGOSA-N 0 0 201.266 0.659 10 0 BCAERN CC(C)n1nnnc1CN1CCC[C@@]1(C)CO ZINC000544761580 325158981 /nfs/dbraw/zinc/15/89/81/325158981.db2.gz MTSAUZPZGQRCJX-NSHDSACASA-N 0 0 239.323 0.601 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)N1CCC(CC(N)=O)CC1 ZINC000076073719 325329786 /nfs/dbraw/zinc/32/97/86/325329786.db2.gz IOBOUDGAGBCCLB-WCBMZHEXSA-N 0 0 239.319 0.692 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc(CO)cc1 ZINC000091415672 325686524 /nfs/dbraw/zinc/68/65/24/325686524.db2.gz BNIVLEYBOCWTLQ-UHFFFAOYSA-N 0 0 235.283 0.680 10 0 BCAERN CC(=O)N[C@@H]1CCC[N@H+](CC2=CCCOC2)C1 ZINC000153922937 326120730 /nfs/dbraw/zinc/12/07/30/326120730.db2.gz PGGVFHPLWJSWRY-CYBMUJFWSA-N 0 0 238.331 0.934 10 0 BCAERN CNC(=O)CCCN(C)C(=O)[C@@H](C)COC ZINC000154209924 326135744 /nfs/dbraw/zinc/13/57/44/326135744.db2.gz ABARUZMNWRFQIT-VIFPVBQESA-N 0 0 230.308 0.254 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)c2cnn(C)c2)O1 ZINC000156179519 326221343 /nfs/dbraw/zinc/22/13/43/326221343.db2.gz ZDFKHSDMRSLLOG-WPRPVWTQSA-N 0 0 223.276 0.950 10 0 BCAERN Cn1ncc(NCC2CC(O)C2)c(Cl)c1=O ZINC000166876668 326436233 /nfs/dbraw/zinc/43/62/33/326436233.db2.gz CEPXAMBCGLNBTN-UHFFFAOYSA-N 0 0 243.694 0.617 10 0 BCAERN N#CC(=Cc1ccc(O)cc1)c1nn[nH]n1 ZINC000309058456 487985042 /nfs/dbraw/zinc/98/50/42/487985042.db2.gz AEGSGSKXVYVIGX-VMPITWQZSA-N 0 0 213.200 0.969 10 0 BCAERN C[N@H+](C[C@H](O)COC(C)(C)C)CC1(CO)CC1 ZINC000186792970 487993076 /nfs/dbraw/zinc/99/30/76/487993076.db2.gz RACYYGMTKFRNKI-NSHDSACASA-N 0 0 245.363 0.867 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)C(=O)C1CC1 ZINC000074774518 488021302 /nfs/dbraw/zinc/02/13/02/488021302.db2.gz WOQWYGVENNWIIZ-JTQLQIEISA-N 0 0 212.293 0.185 10 0 BCAERN O=C(N[C@@H]1CCSC1)[C@@H]1CC(F)(F)CN1 ZINC000309653343 488026255 /nfs/dbraw/zinc/02/62/55/488026255.db2.gz UOMQNJFBICBJCH-RQJHMYQMSA-N 0 0 236.287 0.605 10 0 BCAERN COc1c(N)ncnc1N1CC(n2cccn2)C1 ZINC000656121194 488052351 /nfs/dbraw/zinc/05/23/51/488052351.db2.gz IRBCTFSLRLZALR-UHFFFAOYSA-N 0 0 246.274 0.325 10 0 BCAERN CC(C)CCS(=O)(=O)NCC1CC(O)C1 ZINC000084448451 488053120 /nfs/dbraw/zinc/05/31/20/488053120.db2.gz BGTGLJUJZAPJIQ-UHFFFAOYSA-N 0 0 235.349 0.723 10 0 BCAERN O[C@H]1CCC[C@H](CN2CCn3cnnc3C2)C1 ZINC000310161704 488070089 /nfs/dbraw/zinc/07/00/89/488070089.db2.gz RIEWZLPGYHWNON-QWRGUYRKSA-N 0 0 236.319 0.645 10 0 BCAERN [NH3+]Cc1cn(CC(=O)NC(C2CC2)C2CC2)nn1 ZINC000123087927 488070169 /nfs/dbraw/zinc/07/01/69/488070169.db2.gz CEAGUPUQHQRXED-UHFFFAOYSA-N 0 0 249.318 0.042 10 0 BCAERN O[C@H]1CCC[C@@H](CN2CCn3cnnc3C2)C1 ZINC000310161703 488070461 /nfs/dbraw/zinc/07/04/61/488070461.db2.gz RIEWZLPGYHWNON-MNOVXSKESA-N 0 0 236.319 0.645 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000257581484 488070957 /nfs/dbraw/zinc/07/09/57/488070957.db2.gz BPPYRQNPMAEFCI-IUCAKERBSA-N 0 0 201.266 0.552 10 0 BCAERN Cc1nccc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000397026776 488073216 /nfs/dbraw/zinc/07/32/16/488073216.db2.gz VPISPPRRCBZXGP-VXNVDRBHSA-N 0 0 248.286 0.182 10 0 BCAERN C[C@@H]1CN(C[C@@H]2CCC(=O)N2)C[C@@H](C)O1 ZINC000117073176 488115872 /nfs/dbraw/zinc/11/58/72/488115872.db2.gz XXTHHCBTVGJISY-BBBLOLIVSA-N 0 0 212.293 0.374 10 0 BCAERN OC[C@H]1COCCN1CCO[C@@H]1CCCCO1 ZINC000168822722 487542919 /nfs/dbraw/zinc/54/29/19/487542919.db2.gz JCABSAWIFIVUQH-NWDGAFQWSA-N 0 0 245.319 0.223 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccon1 ZINC000673903311 487473468 /nfs/dbraw/zinc/47/34/68/487473468.db2.gz CAJAYDJJCOIQNI-SFYZADRCSA-N 0 0 210.233 0.708 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1ccon1 ZINC000673903310 487473618 /nfs/dbraw/zinc/47/36/18/487473618.db2.gz CAJAYDJJCOIQNI-JGVFFNPUSA-N 0 0 210.233 0.708 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)[C@H]1CCOC1 ZINC000673905501 487474361 /nfs/dbraw/zinc/47/43/61/487474361.db2.gz FSKKBQKZJNEPDY-IVZWLZJFSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(CCn1ccnn1)N[C@H]1CCC[C@@H](O)C1 ZINC000673906575 487475481 /nfs/dbraw/zinc/47/54/81/487475481.db2.gz RIUASARFJBVBTB-VHSXEESVSA-N 0 0 238.291 0.088 10 0 BCAERN C[C@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCN1C ZINC000086189023 487489720 /nfs/dbraw/zinc/48/97/20/487489720.db2.gz IVKJVVZPVXXTAQ-BDAKNGLRSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000162540674 487502070 /nfs/dbraw/zinc/50/20/70/487502070.db2.gz DSOMEFAHJJCRKL-IWSPIJDZSA-N 0 0 210.277 0.522 10 0 BCAERN Nc1ccc2c(c1)CC[C@@H]2NC(=O)c1nnc[nH]1 ZINC000094092297 487514174 /nfs/dbraw/zinc/51/41/74/487514174.db2.gz BPKHCHLURRXRKW-JTQLQIEISA-N 0 0 243.270 0.804 10 0 BCAERN Cn1cncc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000685422210 487520101 /nfs/dbraw/zinc/52/01/01/487520101.db2.gz LQSKLNUEIUVFTC-RKDXNWHRSA-N 0 0 223.276 0.453 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CC[C@H](C2CC2)[NH2+]1 ZINC000407359283 487524156 /nfs/dbraw/zinc/52/41/56/487524156.db2.gz PNEUVHWMGQILLA-QNSHHTMESA-N 0 0 240.303 0.449 10 0 BCAERN C[C@@H]1OCC[C@@H]1NS(=O)(=O)C1CC1 ZINC000121413244 487863915 /nfs/dbraw/zinc/86/39/15/487863915.db2.gz HDFJAKPRZQNZCD-XPUUQOCRSA-N 0 0 205.279 0.246 10 0 BCAERN CN(CCC(C)(C)C)C(=O)[C@@H]1COCCN1 ZINC000258977863 488145459 /nfs/dbraw/zinc/14/54/59/488145459.db2.gz PKOOZQLEJPDISM-JTQLQIEISA-N 0 0 228.336 0.869 10 0 BCAERN CC(C)NC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000077103094 488151022 /nfs/dbraw/zinc/15/10/22/488151022.db2.gz SKXGLAJJAQKKAE-DTWKUNHWSA-N 0 0 200.282 0.998 10 0 BCAERN [NH3+]CC[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000310580017 488171108 /nfs/dbraw/zinc/17/11/08/488171108.db2.gz QRVSDJUHYRPWCT-IVZWLZJFSA-N 0 0 240.303 0.437 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399193340 488228774 /nfs/dbraw/zinc/22/87/74/488228774.db2.gz AFPSLGCUDVQMHK-DTWKUNHWSA-N 0 0 223.276 0.704 10 0 BCAERN CCn1ccnc(N[C@@H]2CCC[C@@H](O)C2)c1=O ZINC000678610986 488272522 /nfs/dbraw/zinc/27/25/22/488272522.db2.gz JMADZRMNIPGELH-NXEZZACHSA-N 0 0 237.303 0.979 10 0 BCAERN COC(=O)Cc1ccc(C(=O)OC)cn1 ZINC000039018789 490116436 /nfs/dbraw/zinc/11/64/36/490116436.db2.gz LVCNFVWYRLQKKX-UHFFFAOYSA-N 0 0 209.201 0.584 10 0 BCAERN Nc1n[nH]c2cccc(-n3ccnn3)c12 ZINC000584617971 490177145 /nfs/dbraw/zinc/17/71/45/490177145.db2.gz YMHZIYBBHIEFLH-UHFFFAOYSA-N 0 0 200.205 0.726 10 0 BCAERN COC(=O)c1cc2ccncc2c(=O)n1C ZINC000584645281 490182795 /nfs/dbraw/zinc/18/27/95/490182795.db2.gz GCTJMOVXGOJMDH-UHFFFAOYSA-N 0 0 218.212 0.720 10 0 BCAERN CCN1CCO[C@H](CNC(=O)NC(C)(C)C)C1 ZINC000124581645 490377578 /nfs/dbraw/zinc/37/75/78/490377578.db2.gz LUWKUUOZPIKYNK-SNVBAGLBSA-N 0 0 243.351 0.805 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)C[C@H](O)C2CC2)O1 ZINC000305076430 490429536 /nfs/dbraw/zinc/42/95/36/490429536.db2.gz OABQLHDWLPPUCL-MIMYLULJSA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)[C@@H](C)[NH+]1CCN(C(=O)C(=O)[O-])CC1 ZINC000083960858 491120063 /nfs/dbraw/zinc/12/00/63/491120063.db2.gz PGYATOKTTAKCGB-SECBINFHSA-N 0 0 228.292 0.260 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cc[nH]c(=O)c1 ZINC000230177862 491127925 /nfs/dbraw/zinc/12/79/25/491127925.db2.gz VFPLYIGGNFVZEL-NXEZZACHSA-N 0 0 236.271 0.408 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1cc[nH]c(=O)c1 ZINC000230177868 491127947 /nfs/dbraw/zinc/12/79/47/491127947.db2.gz VFPLYIGGNFVZEL-VHSXEESVSA-N 0 0 236.271 0.408 10 0 BCAERN Cn1ccc(C(=O)N[C@H]2CCCC[C@@H]2CO)n1 ZINC000230181686 491127959 /nfs/dbraw/zinc/12/79/59/491127959.db2.gz YWOQYVHLBYXTLF-ZJUUUORDSA-N 0 0 237.303 0.701 10 0 BCAERN COCc1nc(CN[C@@H]2C[C@H]2CO)cs1 ZINC000309087197 491144361 /nfs/dbraw/zinc/14/43/61/491144361.db2.gz ZFBRLDZKBMFMKF-IONNQARKSA-N 0 0 228.317 0.760 10 0 BCAERN COC(=O)c1csc([C@H](O)[C@H](C)OC)n1 ZINC000757124737 582499166 /nfs/dbraw/zinc/49/91/66/582499166.db2.gz CPKIEQVUXAVIDE-CAHLUQPWSA-N 0 0 231.273 0.998 10 0 BCAERN COCC[C@H](O)c1nc(C(=O)OC)cs1 ZINC000757127483 582502494 /nfs/dbraw/zinc/50/24/94/582502494.db2.gz IPWHLOYTBQTBKI-ZETCQYMHSA-N 0 0 231.273 1.000 10 0 BCAERN [NH3+][C@H](Cc1cn(CC(F)(F)F)cn1)C(=O)[O-] ZINC000757131391 582505903 /nfs/dbraw/zinc/50/59/03/582505903.db2.gz JWDKBHZSONMKOL-ZCFIWIBFSA-N 0 0 237.181 0.400 10 0 BCAERN Cc1ccc(N)c(N2CC[C@@H]2C(N)=O)c1 ZINC000757140311 582520089 /nfs/dbraw/zinc/52/00/89/582520089.db2.gz BEXCEYLKZAAQMK-SECBINFHSA-N 0 0 205.261 0.641 10 0 BCAERN CCC(CC)[C@@H](N)c1noc(C(N)=O)n1 ZINC000095532868 521605341 /nfs/dbraw/zinc/60/53/41/521605341.db2.gz AMFCGKMZQATNRE-ZCFIWIBFSA-N 0 0 212.253 0.605 10 0 BCAERN NC(=O)[C@H]1CCN1C[C@@H]1CCCC(=O)C1 ZINC000757146200 582529230 /nfs/dbraw/zinc/52/92/30/582529230.db2.gz NVICXEJBMPZNIC-PSASIEDQSA-N 0 0 210.277 0.305 10 0 BCAERN CCOC(=O)C[C@@H]([NH3+])Cc1nccs1 ZINC000757170993 582550828 /nfs/dbraw/zinc/55/08/28/582550828.db2.gz MFYDPGBBDRLIMA-ZETCQYMHSA-N 0 0 214.290 0.966 10 0 BCAERN COC(=O)N[C@H]1CCN(C(=O)OC(C)C)C1 ZINC000127742977 582553528 /nfs/dbraw/zinc/55/35/28/582553528.db2.gz MCAXQSXZJWVJIT-QMMMGPOBSA-N 0 0 230.264 0.962 10 0 BCAERN CCc1nnsc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757186587 582555323 /nfs/dbraw/zinc/55/53/23/582555323.db2.gz ATRUBUZCQOTCBT-NTSWFWBYSA-N 0 0 227.289 0.488 10 0 BCAERN Nc1cnn(C[C@H]2CCCCNC2=O)c1 ZINC000721031468 582634061 /nfs/dbraw/zinc/63/40/61/582634061.db2.gz HOPGUVWNNHDKGO-MRVPVSSYSA-N 0 0 208.265 0.382 10 0 BCAERN Cc1c(N)ccc(=O)n1C[C@@H]1CCOC1 ZINC000379776640 582683460 /nfs/dbraw/zinc/68/34/60/582683460.db2.gz DGCAGRKMUSJBHX-VIFPVBQESA-N 0 0 208.261 0.775 10 0 BCAERN COc1ncc([C@H](O)c2cn[nH]c2)cn1 ZINC000379846706 582684176 /nfs/dbraw/zinc/68/41/76/582684176.db2.gz IBWHPKRWEBHYIV-QMMMGPOBSA-N 0 0 206.205 0.290 10 0 BCAERN COC(OC)C(=O)C1=C(O)C(C)(C)OC1 ZINC000382217836 582700648 /nfs/dbraw/zinc/70/06/48/582700648.db2.gz MFYYRTCOXOKNJP-ZCFIWIBFSA-N 0 0 216.233 0.169 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](C)C[C@H](O)C2)O1 ZINC000401915175 534209645 /nfs/dbraw/zinc/20/96/45/534209645.db2.gz SAJDDWVSKKKLAF-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@]([NH3+])(CC(=O)c1ccccc1N)C(=O)[O-] ZINC000504772307 534259807 /nfs/dbraw/zinc/25/98/07/534259807.db2.gz PQEUTGZYJPUCNX-LLVKDONJSA-N 0 0 222.244 0.644 10 0 BCAERN CC(=O)NCC(=O)N[C@@H](C)c1ccc(C)o1 ZINC000078486294 534343764 /nfs/dbraw/zinc/34/37/64/534343764.db2.gz MWDNSBOGAQVNFY-QMMMGPOBSA-N 0 0 224.260 0.901 10 0 BCAERN CCOC(=O)c1nc2[nH]c(=O)[nH]c(=O)c2s1 ZINC000334161757 521600488 /nfs/dbraw/zinc/60/04/88/521600488.db2.gz FMTKCPIXFLCQIF-UHFFFAOYSA-N 0 0 241.228 0.674 10 0 BCAERN CNc1cccc(S(=O)(=O)NCCCO)c1 ZINC000072206345 522656276 /nfs/dbraw/zinc/65/62/76/522656276.db2.gz IGSDUHXZWYZDQP-UHFFFAOYSA-N 0 0 244.316 0.389 10 0 BCAERN CNc1cccc(S(=O)(=O)NCCOC)c1 ZINC000072206344 522656237 /nfs/dbraw/zinc/65/62/37/522656237.db2.gz ZXLIQNUGVGHRIU-UHFFFAOYSA-N 0 0 244.316 0.653 10 0 BCAERN Cc1cc(C)cc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229013442 524415803 /nfs/dbraw/zinc/41/58/03/524415803.db2.gz NVYWURDPDVMJAZ-NXEZZACHSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1cc(C)cc(N2NN=C3C(=O)NC(=O)[C@H]32)c1 ZINC000229013475 524415945 /nfs/dbraw/zinc/41/59/45/524415945.db2.gz NVYWURDPDVMJAZ-UWVGGRQHSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1nccnc1N1C[C@H](C)C[C@@H](O)C1 ZINC000401748317 534785149 /nfs/dbraw/zinc/78/51/49/534785149.db2.gz OUHXWSMMFPWMMA-PSASIEDQSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@@]([NH3+])(CCCCn1cccn1)C(=O)[O-] ZINC000045435000 582878889 /nfs/dbraw/zinc/87/88/89/582878889.db2.gz DPLVIODXUQJNJD-SNVBAGLBSA-N 0 0 211.265 0.855 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1cc(C)cn1 ZINC000045436309 582879091 /nfs/dbraw/zinc/87/90/91/582879091.db2.gz IJQSRMIACYUXIY-JTQLQIEISA-N 0 0 211.265 0.472 10 0 BCAERN CC(C)[NH2+][C@](C)(Cn1cncn1)C(=O)[O-] ZINC000045435949 582879326 /nfs/dbraw/zinc/87/93/26/582879326.db2.gz OMCXVNVIOKUGMW-SECBINFHSA-N 0 0 212.253 0.119 10 0 BCAERN CN[C@](C)(Cn1cc(C)cn1)C(=O)OC ZINC000045436317 582879419 /nfs/dbraw/zinc/87/94/19/582879419.db2.gz AGMGWKGEXHZNKH-SNVBAGLBSA-N 0 0 211.265 0.343 10 0 BCAERN C[NH2+][C@@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436752 582879569 /nfs/dbraw/zinc/87/95/69/582879569.db2.gz DIUSLAJHBKNIJM-LURJTMIESA-N 0 0 203.629 0.209 10 0 BCAERN CCc1nccn1CC[C@](C)([NH3+])C(N)=O ZINC000045460668 582879987 /nfs/dbraw/zinc/87/99/87/582879987.db2.gz VBNDOLAFEAQAIK-JTQLQIEISA-N 0 0 210.281 0.038 10 0 BCAERN C[NH2+][C@@](C)(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045437046 582880001 /nfs/dbraw/zinc/88/00/01/582880001.db2.gz ZZFQVIDLMUCXKF-QMMMGPOBSA-N 0 0 217.656 0.599 10 0 BCAERN CC(C)SCCn1cc(N)c(C(N)=O)n1 ZINC000389338696 582881310 /nfs/dbraw/zinc/88/13/10/582881310.db2.gz POXULHFFDRLQPI-UHFFFAOYSA-N 0 0 228.321 0.706 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1F ZINC000229014903 524987931 /nfs/dbraw/zinc/98/79/31/524987931.db2.gz QMIRUVQUNCXJIU-RKDXNWHRSA-N 0 0 248.217 0.715 10 0 BCAERN COc1nc2nc(C=O)n(C)c2c(OC)n1 ZINC000057346996 524989431 /nfs/dbraw/zinc/98/94/31/524989431.db2.gz DAKGWZAMQYPJSM-UHFFFAOYSA-N 0 0 222.204 0.193 10 0 BCAERN O=C(C1CCCC1)N1CCc2n[nH]c(=O)cc2C1 ZINC000229018819 526297501 /nfs/dbraw/zinc/29/75/01/526297501.db2.gz SGNVBRHJKDSEGE-UHFFFAOYSA-N 0 0 247.298 0.845 10 0 BCAERN O=c1[nH]c2nncn2nc1-c1ccccc1 ZINC000026443335 526379507 /nfs/dbraw/zinc/37/95/07/526379507.db2.gz CMHCIPSQVDSOFL-UHFFFAOYSA-N 0 0 213.200 0.892 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2COC[C@@]2(CO)C1 ZINC000307618777 526428121 /nfs/dbraw/zinc/42/81/21/526428121.db2.gz UOQUBTKXKRNDDI-SKDRFNHKSA-N 0 0 243.303 0.862 10 0 BCAERN COC(=O)CN1c2ccc(N)cc2CCC1=O ZINC000035322899 536473109 /nfs/dbraw/zinc/47/31/09/536473109.db2.gz DZPXPYQWXNDNLA-UHFFFAOYSA-N 0 0 234.255 0.721 10 0 BCAERN COCCOCCN1[C@H](C)COC[C@@H]1C ZINC000079443701 536503417 /nfs/dbraw/zinc/50/34/17/536503417.db2.gz JGCJDKYMUIESMB-PHIMTYICSA-N 0 0 217.309 0.759 10 0 BCAERN O=C1CCN(Cc2cccc(CO)c2)C(=O)C1 ZINC000299889459 526988041 /nfs/dbraw/zinc/98/80/41/526988041.db2.gz JRKONOKDRVWRPJ-UHFFFAOYSA-N 0 0 233.267 0.870 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1ccccc1F ZINC000229014402 527051190 /nfs/dbraw/zinc/05/11/90/527051190.db2.gz CINCRLWCLOFLMD-SFYZADRCSA-N 0 0 234.190 0.407 10 0 BCAERN NNc1nccn(-c2ccc3c(c2)OCO3)c1=O ZINC000229014262 527288462 /nfs/dbraw/zinc/28/84/62/527288462.db2.gz MKNOOMBYMQWTPJ-UHFFFAOYSA-N 0 0 246.226 0.247 10 0 BCAERN CCC(C)(C)OCCNC(=O)[C@H]1CNC(=O)C1 ZINC000308553737 528589570 /nfs/dbraw/zinc/58/95/70/528589570.db2.gz HGFHAQZWFJYUMY-SECBINFHSA-N 0 0 242.319 0.444 10 0 BCAERN CCOCCC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401910683 528593328 /nfs/dbraw/zinc/59/33/28/528593328.db2.gz QCYFDTUZVJAMFD-ZJUUUORDSA-N 0 0 215.293 0.642 10 0 BCAERN CCCNC(=O)CN1[C@H](C)COC[C@@H]1C ZINC000077368370 535071458 /nfs/dbraw/zinc/07/14/58/535071458.db2.gz LFRBVHLFNAXCPC-AOOOYVTPSA-N 0 0 214.309 0.622 10 0 BCAERN CC1(C)[C@H](O)C[C@@H]1NC(=O)N1CCSCC1 ZINC000334239728 535087410 /nfs/dbraw/zinc/08/74/10/535087410.db2.gz LHDMCHGPKZSUFV-DTWKUNHWSA-N 0 0 244.360 0.904 10 0 BCAERN CC1(C)[C@H](O)C[C@H]1NC(=O)N1CCSCC1 ZINC000334239732 535091765 /nfs/dbraw/zinc/09/17/65/535091765.db2.gz LHDMCHGPKZSUFV-RKDXNWHRSA-N 0 0 244.360 0.904 10 0 BCAERN CC1(C)C[C@@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000226228133 535366799 /nfs/dbraw/zinc/36/67/99/535366799.db2.gz DEEJHVSUPUXDDE-JGVFFNPUSA-N 0 0 210.277 0.285 10 0 BCAERN CCO[C@@H]1C[C@@H](NC(=O)NC)C12CCOCC2 ZINC000184706545 535399246 /nfs/dbraw/zinc/39/92/46/535399246.db2.gz UDUVNXJJOODGAS-NXEZZACHSA-N 0 0 242.319 0.890 10 0 BCAERN CCCn1ccnc(N2CCN(C)CC2)c1=O ZINC000064543249 535619352 /nfs/dbraw/zinc/61/93/52/535619352.db2.gz DSLKGVAGWDYEBU-UHFFFAOYSA-N 0 0 236.319 0.405 10 0 BCAERN CCCn1ncnc1CSC[C@@H](O)CO ZINC000086660649 535649875 /nfs/dbraw/zinc/64/98/75/535649875.db2.gz ACRJAGUZBANQSY-QMMMGPOBSA-N 0 0 231.321 0.275 10 0 BCAERN CCN(C)C(=O)N1CCC(CO)CC1 ZINC000085967381 535728223 /nfs/dbraw/zinc/72/82/23/535728223.db2.gz UTBOXBFBBRTFOU-UHFFFAOYSA-N 0 0 200.282 0.762 10 0 BCAERN CC[C@@H]1CO[C@H](C)CN1C(=O)[C@@H]1CNC(=O)C1 ZINC000223961226 535848733 /nfs/dbraw/zinc/84/87/33/535848733.db2.gz NQQDEMRXPKZCDZ-KXUCPTDWSA-N 0 0 240.303 0.148 10 0 BCAERN CCn1nccc1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262187513 535884466 /nfs/dbraw/zinc/88/44/66/535884466.db2.gz LOQIAGYEIXCAJE-SCZZXKLOSA-N 0 0 238.291 0.218 10 0 BCAERN CC[C@H](N[C@@H]1CCO[C@H]1C)C(=O)OC ZINC000251219387 535940092 /nfs/dbraw/zinc/94/00/92/535940092.db2.gz FSTHOBCIJOEBNU-XHNCKOQMSA-N 0 0 201.266 0.705 10 0 BCAERN CC[C@@H]1[C@H](C)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000248476580 535960283 /nfs/dbraw/zinc/96/02/83/535960283.db2.gz NSVXYUAAGMSIDL-KXUCPTDWSA-N 0 0 224.304 0.770 10 0 BCAERN CCc1cc(SC[C@H](O)CO)nc(C)n1 ZINC000086659814 536157513 /nfs/dbraw/zinc/15/75/13/536157513.db2.gz FNWMWSOBNRXDCW-SECBINFHSA-N 0 0 228.317 0.793 10 0 BCAERN COCC1(COC)NCCc2nc[nH]c21 ZINC000702607979 582927379 /nfs/dbraw/zinc/92/73/79/582927379.db2.gz KPSDNURKHXAYJK-UHFFFAOYSA-N 0 0 211.265 0.044 10 0 BCAERN CN1C(=O)CC[C@H]1C(=O)N1CC(=O)CC1(C)C ZINC000334920873 536310839 /nfs/dbraw/zinc/31/08/39/536310839.db2.gz HMYLXYOOQUTMHP-VIFPVBQESA-N 0 0 238.287 0.187 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1(C)CC1)C(C)C ZINC000178839877 536378301 /nfs/dbraw/zinc/37/83/01/536378301.db2.gz PQPGBDFYBVHVSI-MRVPVSSYSA-N 0 0 212.293 0.673 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1CCOCC1)C(C)C ZINC000178679824 536378352 /nfs/dbraw/zinc/37/83/52/536378352.db2.gz CFGGAAPVMAHTEL-SNVBAGLBSA-N 0 0 242.319 0.300 10 0 BCAERN CC[NH2+][C@H](Cn1ncc(Cl)c1C)C(=O)[O-] ZINC000070704473 537881610 /nfs/dbraw/zinc/88/16/10/537881610.db2.gz GFQLFKNAVPBDME-MRVPVSSYSA-N 0 0 231.683 0.908 10 0 BCAERN Cc1nn(C[C@](C)([NH3+])C(=O)[O-])cc1Cl ZINC000070704314 537881365 /nfs/dbraw/zinc/88/13/65/537881365.db2.gz FCPMDWUOEQKBDR-QMMMGPOBSA-N 0 0 217.656 0.647 10 0 BCAERN CCOC(=O)c1noc(-c2ccon2)n1 ZINC000071047714 537885947 /nfs/dbraw/zinc/88/59/47/537885947.db2.gz OXFYDYCALIVBSY-UHFFFAOYSA-N 0 0 209.161 0.901 10 0 BCAERN Cc1cccc(CCn2ncc(N)n2)n1 ZINC000725250717 538028129 /nfs/dbraw/zinc/02/81/29/538028129.db2.gz PLCCOMYIFKBGJG-UHFFFAOYSA-N 0 0 203.249 0.806 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H](C)n1ncc(N)n1 ZINC000725250693 538028427 /nfs/dbraw/zinc/02/84/27/538028427.db2.gz OQCRDIMTSGNLRU-NKWVEPMBSA-N 0 0 211.269 0.336 10 0 BCAERN COC[C@H](C)n1nnc(N)c1-c1ccnn1C ZINC000725257067 538060968 /nfs/dbraw/zinc/06/09/68/538060968.db2.gz GGNKIQUIWWFNCL-ZETCQYMHSA-N 0 0 236.279 0.468 10 0 BCAERN Cn1nccc1-c1c(N)nnn1Cc1ccno1 ZINC000725257311 538063850 /nfs/dbraw/zinc/06/38/50/538063850.db2.gz KFQZLLVGOXDKMX-UHFFFAOYSA-N 0 0 245.246 0.297 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@@H]2C ZINC000300941899 566271849 /nfs/dbraw/zinc/27/18/49/566271849.db2.gz DRJJBKWMQYCHSI-NRPADANISA-N 0 0 200.234 0.744 10 0 BCAERN CC[C@@H]1C[C@@H]1Cn1cc(N)c(=O)[nH]c1=O ZINC000723051088 566280827 /nfs/dbraw/zinc/28/08/27/566280827.db2.gz GRBCFKYEQCMKIO-RNFRBKRXSA-N 0 0 209.249 0.577 10 0 BCAERN Cc1cncc(CCn2cnc(N)n2)n1 ZINC000402598380 566273787 /nfs/dbraw/zinc/27/37/87/566273787.db2.gz POMXCQJDCUSIGL-UHFFFAOYSA-N 0 0 204.237 0.032 10 0 BCAERN C[C@H](C(=O)N(C)C)n1cc(N)ccc1=O ZINC000725248668 566301676 /nfs/dbraw/zinc/30/16/76/566301676.db2.gz BSNVRPJOYWUMBJ-SSDOTTSWSA-N 0 0 209.249 0.080 10 0 BCAERN Cn1nnnc1N1CC[C@]2(O)CCCC[C@@H]2C1 ZINC000160775725 566324715 /nfs/dbraw/zinc/32/47/15/566324715.db2.gz QLZUCQYTNGNZBD-MWLCHTKSSA-N 0 0 237.307 0.342 10 0 BCAERN CN1SC[C@@H](NC(=O)OC(C)(C)C)C1=O ZINC000675051942 566375542 /nfs/dbraw/zinc/37/55/42/566375542.db2.gz NFBOSHPXMDWYFS-ZCFIWIBFSA-N 0 0 232.305 1.000 10 0 BCAERN CCC[C@H]1COC[C@H]1S(=O)(=O)NC ZINC000669376050 566422013 /nfs/dbraw/zinc/42/20/13/566422013.db2.gz CWNNWBRGGMTWJO-JGVFFNPUSA-N 0 0 207.295 0.351 10 0 BCAERN O=C(CC1CC1)N1CCCc2c(CO)[nH]nc21 ZINC000675073972 566454178 /nfs/dbraw/zinc/45/41/78/566454178.db2.gz ORKBFVZLNOVARP-UHFFFAOYSA-N 0 0 235.287 0.981 10 0 BCAERN CC[NH+](CC)C[C@@H]1CC[C@H](C(=O)[O-])O1 ZINC000051395109 566493849 /nfs/dbraw/zinc/49/38/49/566493849.db2.gz NWNPGVQDVJIPLG-DTWKUNHWSA-N 0 0 201.266 0.960 10 0 BCAERN c1csc([C@@H]2CCNc3nnnn32)n1 ZINC000232463749 566490887 /nfs/dbraw/zinc/49/08/87/566490887.db2.gz NQDNURDWPSYFBE-YFKPBYRVSA-N 0 0 208.250 0.535 10 0 BCAERN COC(=O)[C@@H](O)Cc1ccc(OC)c(O)c1 ZINC000095099397 560062539 /nfs/dbraw/zinc/06/25/39/560062539.db2.gz WCBOPUJMJSLEMZ-VIFPVBQESA-N 0 0 226.228 0.477 10 0 biogenic,in-vitro BCAERN C=Cc1cncc2c1[C@H](CO)COC2=O ZINC000000899635 560179449 /nfs/dbraw/zinc/17/94/49/560179449.db2.gz PGWRAJMYNMYBFM-MRVPVSSYSA-N 0 0 205.213 0.971 10 0 in-vitro BCAERN COc1cc(O)c2c(c1)cc(CO)oc2=O ZINC000006017646 560204265 /nfs/dbraw/zinc/20/42/65/560204265.db2.gz CAWNOJXNAUEIGB-UHFFFAOYSA-N 0 0 222.196 1.000 10 0 in-vitro BCAERN Cc1cc(N)nn1CC[C@H]1CCNC1=O ZINC000395898481 583071870 /nfs/dbraw/zinc/07/18/70/583071870.db2.gz PKTWRAUWGHYLRR-MRVPVSSYSA-N 0 0 208.265 0.130 10 0 BCAERN CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000006954252 574412765 /nfs/dbraw/zinc/41/27/65/574412765.db2.gz OCYROESYHWUPBP-XHNCKOQMSA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN CC[C@@H](C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040439686 574414665 /nfs/dbraw/zinc/41/46/65/574414665.db2.gz OCYROESYHWUPBP-HLTSFMKQSA-N 0 0 228.292 0.354 10 0 endogenous,in-vitro BCAERN C/C(=C\Cn1cnc2c1ncnc2N)CO ZINC000029464353 581097012 /nfs/dbraw/zinc/09/70/12/581097012.db2.gz YIWWRMQTCCDFRT-FARCUNLSSA-N 0 0 219.248 0.347 10 0 BCAERN Nc1nccc2c1ncn2C/C=C\CO ZINC000029467598 581100364 /nfs/dbraw/zinc/10/03/64/581100364.db2.gz UPOPWDPXTWJIEQ-UPHRSURJSA-N 0 0 204.233 0.562 10 0 BCAERN C[C@@H]1CC(=O)N(CN2C[C@@H](C)O[C@H](C)C2)C1 ZINC000113237672 588827532 /nfs/dbraw/zinc/82/75/32/588827532.db2.gz ACDXEEBKUPMZNY-GMTAPVOTSA-N 0 0 226.320 0.922 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)NCCC2 ZINC000234586172 582460548 /nfs/dbraw/zinc/46/05/48/582460548.db2.gz FVNWROWABCVSOE-UHFFFAOYSA-N 0 0 230.293 0.144 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)NCC[C@H]2C ZINC000234587283 582460614 /nfs/dbraw/zinc/46/06/14/582460614.db2.gz LAJOJDMMQALVMQ-ZCFIWIBFSA-N 0 0 244.320 0.705 10 0 BCAERN COC(=O)c1nc2n(n1)[C@H]1CCC[C@H]1CN2 ZINC000234619496 582462200 /nfs/dbraw/zinc/46/22/00/582462200.db2.gz NJAKNKJXHVHWIS-BQBZGAKWSA-N 0 0 222.248 0.831 10 0 BCAERN COC(=O)c1csc([C@H](O)[C@@H](C)OC)n1 ZINC000757124747 582499671 /nfs/dbraw/zinc/49/96/71/582499671.db2.gz CPKIEQVUXAVIDE-IYSWYEEDSA-N 0 0 231.273 0.998 10 0 BCAERN CO[C@H](C)[C@@H]1NC(=S)N(CCF)C1=O ZINC000757129878 582503900 /nfs/dbraw/zinc/50/39/00/582503900.db2.gz JSBSKUTWYXDTTB-RITPCOANSA-N 0 0 220.269 0.076 10 0 BCAERN CN1CCc2cc(NC[C@@H](O)CO)ccc21 ZINC000757129139 582504754 /nfs/dbraw/zinc/50/47/54/582504754.db2.gz KVIZOJVALJHRED-LLVKDONJSA-N 0 0 222.288 0.444 10 0 BCAERN [NH3+][C@@H](Cc1cn(CC(F)(F)F)cn1)C(=O)[O-] ZINC000757131378 582506019 /nfs/dbraw/zinc/50/60/19/582506019.db2.gz JWDKBHZSONMKOL-LURJTMIESA-N 0 0 237.181 0.400 10 0 BCAERN NC(=O)c1cccc2c1S(=O)(=O)C=C2 ZINC000757133082 582509094 /nfs/dbraw/zinc/50/90/94/582509094.db2.gz TTYCGKOTVKANTG-UHFFFAOYSA-N 0 0 209.226 0.544 10 0 BCAERN CCn1nnc(CO)c1-c1ccccn1 ZINC000757138065 582516590 /nfs/dbraw/zinc/51/65/90/582516590.db2.gz RTLSQWZLGCGTFX-UHFFFAOYSA-N 0 0 204.233 0.852 10 0 BCAERN NS(=O)(=O)C[C@H]1COCC2(CCCCC2)O1 ZINC000757137746 582516681 /nfs/dbraw/zinc/51/66/81/582516681.db2.gz MMQDNCFICIVYAB-SECBINFHSA-N 0 0 249.332 0.393 10 0 BCAERN OCc1c(Br)nnn1C1CC1 ZINC000757137995 582516693 /nfs/dbraw/zinc/51/66/93/582516693.db2.gz PZTCATCOSKVCPU-UHFFFAOYSA-N 0 0 218.054 0.868 10 0 BCAERN Cc1nnc(S(=O)(=O)C(F)F)n1C1CC1 ZINC000757137128 582516810 /nfs/dbraw/zinc/51/68/10/582516810.db2.gz XFDYFVHQPUIDRO-UHFFFAOYSA-N 0 0 237.231 0.918 10 0 BCAERN NC(=O)[C@@H]1CCN1c1ccnc(Cl)c1N ZINC000757139506 582519840 /nfs/dbraw/zinc/51/98/40/582519840.db2.gz CFJJSVZPQBGWCP-LURJTMIESA-N 0 0 226.667 0.381 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)nnc1Cl ZINC000757141161 582521530 /nfs/dbraw/zinc/52/15/30/582521530.db2.gz CUGRMZSTTVKWMM-GSVOUGTGSA-N 0 0 248.073 0.242 10 0 BCAERN CC(C)(CC[N@@H+]1CC[C@H]1C(N)=O)C(=O)[O-] ZINC000757150284 582534325 /nfs/dbraw/zinc/53/43/25/582534325.db2.gz PAQGYWVGHCLXQZ-ZETCQYMHSA-N 0 0 214.265 0.047 10 0 BCAERN C[NH+](C)CC(=O)N[C@H]1CC[C@@H](CC(=O)[O-])C1 ZINC000393389305 582536727 /nfs/dbraw/zinc/53/67/27/582536727.db2.gz AJLDXSSCSSBSGM-BDAKNGLRSA-N 0 0 228.292 0.308 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1nnsc1Cl ZINC000757163177 582545646 /nfs/dbraw/zinc/54/56/46/582545646.db2.gz YUUHKLGDMRWRLH-RXMQYKEDSA-N 0 0 232.696 0.251 10 0 BCAERN Cc1cnc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000757187854 582554949 /nfs/dbraw/zinc/55/49/49/582554949.db2.gz FIPDCNQNFHPUQA-HTQZYQBOSA-N 0 0 207.233 0.173 10 0 BCAERN C[N@@H+]1C[C@H](C(=O)[O-])[C@@H](c2ccccc2N)C1 ZINC000757188135 582555293 /nfs/dbraw/zinc/55/52/93/582555293.db2.gz ICNRPYJEGBTKOJ-ZJUUUORDSA-N 0 0 220.272 0.999 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@H]1CCSC1 ZINC000757188524 582555712 /nfs/dbraw/zinc/55/57/12/582555712.db2.gz FYEHFLHZWQSAHZ-BIIVOSGPSA-N 0 0 201.291 0.660 10 0 BCAERN CCn1cnc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000757191900 582556607 /nfs/dbraw/zinc/55/66/07/582556607.db2.gz LGXBJAOZYRVHPR-SFYZADRCSA-N 0 0 209.249 0.291 10 0 BCAERN CC[C@H](C)C(=O)N[C@@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000757191907 582556676 /nfs/dbraw/zinc/55/66/76/582556676.db2.gz FWGHEQBAGOQHIW-YIZRAAEISA-N 0 0 228.292 0.211 10 0 BCAERN CCc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])n(CC)n1 ZINC000757192045 582556709 /nfs/dbraw/zinc/55/67/09/582556709.db2.gz LTTRJOAHGYFIBS-NXEZZACHSA-N 0 0 237.303 0.853 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cnn2ccccc12 ZINC000757193416 582557247 /nfs/dbraw/zinc/55/72/47/582557247.db2.gz PBLFCDNBYQTIJF-WCBMZHEXSA-N 0 0 231.255 0.722 10 0 BCAERN CC[C@@H](C)n1cc(CS(N)(=O)=O)c(C)n1 ZINC000757194092 582557969 /nfs/dbraw/zinc/55/79/69/582557969.db2.gz ABHVRYWHRMEGBZ-SSDOTTSWSA-N 0 0 231.321 0.951 10 0 BCAERN Cn1nnc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1C(F)F ZINC000757195100 582558021 /nfs/dbraw/zinc/55/80/21/582558021.db2.gz ZOYVMNCCPLXQLR-WHFBIAKZSA-N 0 0 246.217 0.140 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1cccn2nccc12 ZINC000757194082 582558052 /nfs/dbraw/zinc/55/80/52/582558052.db2.gz VSIONSWUJRTMIE-NXEZZACHSA-N 0 0 231.255 0.722 10 0 BCAERN Cn1nnc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])c1C(F)F ZINC000757195099 582558381 /nfs/dbraw/zinc/55/83/81/582558381.db2.gz ZOYVMNCCPLXQLR-UHNVWZDZSA-N 0 0 246.217 0.140 10 0 BCAERN Cc1cc(N)nn1[C@@H](C)C(=O)NC1CC1 ZINC000300872637 582594682 /nfs/dbraw/zinc/59/46/82/582594682.db2.gz LCHAVNNTOMYMGC-ZETCQYMHSA-N 0 0 208.265 0.613 10 0 BCAERN NC(=O)c1cc2n(n1)[C@H]1CCC[C@@H]1CN2 ZINC000236283629 582645548 /nfs/dbraw/zinc/64/55/48/582645548.db2.gz JKGUYHBBDLSTHG-SVRRBLITSA-N 0 0 206.249 0.749 10 0 BCAERN NC(=O)c1cc2n(n1)[C@@H]1CCC[C@H]1CN2 ZINC000236283570 582645702 /nfs/dbraw/zinc/64/57/02/582645702.db2.gz JKGUYHBBDLSTHG-POYBYMJQSA-N 0 0 206.249 0.749 10 0 BCAERN OCC[C@H]1CNc2c3cccnc3nn2C1 ZINC000236511382 582658167 /nfs/dbraw/zinc/65/81/67/582658167.db2.gz XLZZREKQPZFUEV-QMMMGPOBSA-N 0 0 218.260 0.855 10 0 BCAERN CCN(CC)C(=O)[C@@H](C)n1ccc(N)n1 ZINC000037418878 582674966 /nfs/dbraw/zinc/67/49/66/582674966.db2.gz NXHJJUZMNLZCRO-MRVPVSSYSA-N 0 0 210.281 0.895 10 0 BCAERN CC(=O)[C@@H]1CCCN(c2ccnc(C(N)=O)c2)C1 ZINC000104411301 582666577 /nfs/dbraw/zinc/66/65/77/582666577.db2.gz JQGNHDQTMRYROW-SNVBAGLBSA-N 0 0 247.298 0.986 10 0 BCAERN CCCCOC(=O)CCS(N)(=O)=O ZINC000038136971 582675321 /nfs/dbraw/zinc/67/53/21/582675321.db2.gz XFLLDOLOMKKDFX-UHFFFAOYSA-N 0 0 209.267 0.008 10 0 BCAERN Nc1ccc2c(c1)CC(=O)N2CCCO ZINC000043444285 582763394 /nfs/dbraw/zinc/76/33/94/582763394.db2.gz YTDMMIBNDLDCBG-UHFFFAOYSA-N 0 0 206.245 0.540 10 0 BCAERN CCOC(=O)[C@](C)(Cn1ccnc1)NC ZINC000045432187 582878148 /nfs/dbraw/zinc/87/81/48/582878148.db2.gz ZRMAWYRYDDIXKH-JTQLQIEISA-N 0 0 211.265 0.424 10 0 BCAERN C[C@@]([NH3+])(CCCCn1ccnc1)C(=O)[O-] ZINC000045432102 582878348 /nfs/dbraw/zinc/87/83/48/582878348.db2.gz WIMWOGHIZDXFLN-SNVBAGLBSA-N 0 0 211.265 0.855 10 0 BCAERN COc1nccnc1[C@@H](O)c1cn[nH]c1 ZINC000389658193 582881256 /nfs/dbraw/zinc/88/12/56/582881256.db2.gz ZXYDQSINMRVMTF-QMMMGPOBSA-N 0 0 206.205 0.290 10 0 BCAERN COC(=O)c1nn(CC(C)(C)O)cc1N ZINC000702087778 582923639 /nfs/dbraw/zinc/92/36/39/582923639.db2.gz LFYLIFFSDJNLQU-UHFFFAOYSA-N 0 0 213.237 0.023 10 0 BCAERN C[C@@]([NH3+])(Cn1ccnc1C1CC1)C(=O)[O-] ZINC000704213652 582941567 /nfs/dbraw/zinc/94/15/67/582941567.db2.gz PTIHHIQLYZMMIL-SNVBAGLBSA-N 0 0 209.249 0.563 10 0 BCAERN CCOC(=O)c1noc([C@@H]2COC[C@@H]2C)n1 ZINC000705172145 582954594 /nfs/dbraw/zinc/95/45/94/582954594.db2.gz MSJJRKHPCOAVFG-NKWVEPMBSA-N 0 0 226.232 0.996 10 0 BCAERN CCCCCS(=O)(=O)c1c[nH]nc1N ZINC000115309175 583063119 /nfs/dbraw/zinc/06/31/19/583063119.db2.gz VZCHWUUUIVHRFK-UHFFFAOYSA-N 0 0 217.294 0.956 10 0 BCAERN O=C(N[C@@H]1CCCC1(F)F)[C@H]1CNC(=O)C1 ZINC000398255732 583126301 /nfs/dbraw/zinc/12/63/01/583126301.db2.gz CJCKQZNLSSISRE-RNFRBKRXSA-N 0 0 232.230 0.427 10 0 BCAERN Cc1cccc(CCn2cnc(N)n2)n1 ZINC000399660170 583194379 /nfs/dbraw/zinc/19/43/79/583194379.db2.gz GKOSEOOUHXJUTO-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12COC[C@@H]2C ZINC000669384528 583433216 /nfs/dbraw/zinc/43/32/16/583433216.db2.gz XQFYQYGANOFBQH-FXBDTBDDSA-N 0 0 200.234 0.744 10 0 BCAERN Nc1ccn(CCCO[C@H]2CCOC2)n1 ZINC000082452831 583594958 /nfs/dbraw/zinc/59/49/58/583594958.db2.gz OBAVBYXNZZHDAG-VIFPVBQESA-N 0 0 211.265 0.661 10 0 BCAERN C#CCN(CC1CC1)CC(F)(F)CN ZINC000393671255 583952792 /nfs/dbraw/zinc/95/27/92/583952792.db2.gz WBDXAALEXMSODP-UHFFFAOYSA-N 0 0 202.248 0.926 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@H]1c1nc[nH]n1 ZINC000899101582 584175425 /nfs/dbraw/zinc/17/54/25/584175425.db2.gz BRZRYCBRPBPMGU-BDAKNGLRSA-N 0 0 238.291 0.751 10 0 BCAERN CC[C@@H](O)[C@@H](C)C(=O)N1CCn2ccnc2C1 ZINC000900665304 584337703 /nfs/dbraw/zinc/33/77/03/584337703.db2.gz JOFWWGAHXFIQHN-NXEZZACHSA-N 0 0 237.303 0.632 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000900735805 584347270 /nfs/dbraw/zinc/34/72/70/584347270.db2.gz NYJWPCSNVINUNB-BMPPAVAUSA-N 0 0 249.314 0.673 10 0 BCAERN CCOC(=O)C(F)(F)Cn1cncn1 ZINC000260984127 585024308 /nfs/dbraw/zinc/02/43/08/585024308.db2.gz OCNLFKUNDCWTLD-UHFFFAOYSA-N 0 0 205.164 0.477 10 0 BCAERN COC[C@@H](C)C(=O)NCC(=O)OCC1CC1 ZINC000103434259 585102569 /nfs/dbraw/zinc/10/25/69/585102569.db2.gz WCWUHGKDHXUVHI-MRVPVSSYSA-N 0 0 229.276 0.338 10 0 BCAERN COC[C@H](C)C(=O)OCCCNC(C)=O ZINC000103551847 585336000 /nfs/dbraw/zinc/33/60/00/585336000.db2.gz LUBZPXVMFNSBPA-QMMMGPOBSA-N 0 0 217.265 0.338 10 0 BCAERN COCCCOC(=O)[C@@H]1C[C@H]1C(=O)OC ZINC000103658982 586272166 /nfs/dbraw/zinc/27/21/66/586272166.db2.gz DYBYSZUATBJKPL-HTQZYQBOSA-N 0 0 216.233 0.375 10 0 BCAERN C[C@@H](C1CC1)n1nnc2c1ncnc2N ZINC000757566071 586306291 /nfs/dbraw/zinc/30/62/91/586306291.db2.gz KLNYZSGTHLUGAV-YFKPBYRVSA-N 0 0 204.237 0.775 10 0 BCAERN O[C@@H](CNC(=S)NCCF)C1CC1 ZINC000757129030 586426118 /nfs/dbraw/zinc/42/61/18/586426118.db2.gz HVWXBNRIPPGYHQ-ZETCQYMHSA-N 0 0 206.286 0.191 10 0 BCAERN C[C@@H](Nc1cnn(CCOCCO)c1)[C@H](C)O ZINC000757136735 586427164 /nfs/dbraw/zinc/42/71/64/586427164.db2.gz POFVMBQJCGOYBW-ZJUUUORDSA-N 0 0 243.307 0.073 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)c1cccs1 ZINC000757145997 586428474 /nfs/dbraw/zinc/42/84/74/586428474.db2.gz MGSAKWATCDTHFB-ZCFIWIBFSA-N 0 0 210.258 0.448 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cccc(Cl)n1 ZINC000757156528 586430000 /nfs/dbraw/zinc/43/00/00/586430000.db2.gz LBKWDXPFAWSUDX-MRVPVSSYSA-N 0 0 225.679 0.795 10 0 BCAERN CCC(C)(C)NC(=O)N1CC[C@@H]1C(N)=O ZINC000757156847 586430553 /nfs/dbraw/zinc/43/05/53/586430553.db2.gz MBEGIUVVTSXBSR-SSDOTTSWSA-N 0 0 213.281 0.444 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)NCc1ccccc1 ZINC000757160648 586432042 /nfs/dbraw/zinc/43/20/42/586432042.db2.gz SFDWFTWJORZBDA-JTQLQIEISA-N 0 0 233.271 0.456 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)NC1CCCC1 ZINC000757161467 586432143 /nfs/dbraw/zinc/43/21/43/586432143.db2.gz SQIGHBKMYPHBNE-QMMMGPOBSA-N 0 0 211.265 0.198 10 0 BCAERN NC(=O)c1cn(-c2ccc(O)cc2)nc1N ZINC000757170436 586433089 /nfs/dbraw/zinc/43/30/89/586433089.db2.gz FEJPOFVTYIPENF-UHFFFAOYSA-N 0 0 218.216 0.259 10 0 BCAERN COC(=O)[C@@H]1C[C@@](OC)(C(F)F)CN1 ZINC000757171780 586433219 /nfs/dbraw/zinc/43/32/19/586433219.db2.gz XFZPKERXSSSPJU-XNCJUZBTSA-N 0 0 209.192 0.172 10 0 BCAERN COC(=O)c1ccc(C2(C(=O)[O-])CC([NH3+])C2)cc1 ZINC000757178500 586433510 /nfs/dbraw/zinc/43/35/10/586433510.db2.gz XHJPGNBHDDGCMI-UHFFFAOYSA-N 0 0 249.266 0.917 10 0 BCAERN Cn1nc(C(=O)[O-])cc1C[NH2+]C1CSC1 ZINC000757179957 586433539 /nfs/dbraw/zinc/43/35/39/586433539.db2.gz PIBULJAJMTXFOW-UHFFFAOYSA-N 0 0 227.289 0.323 10 0 BCAERN Nc1ccc(C2(C(=O)[O-])CC([NH3+])C2)cc1 ZINC000757177692 586433627 /nfs/dbraw/zinc/43/36/27/586433627.db2.gz ODAGODZHAKKEFI-UHFFFAOYSA-N 0 0 206.245 0.712 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@]12CCCSC2 ZINC000757184879 586434256 /nfs/dbraw/zinc/43/42/56/586434256.db2.gz NLCNZAMDYRFCAJ-APPZFPTMSA-N 0 0 201.291 0.804 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1[nH]nc2ccccc21 ZINC000757187129 586434606 /nfs/dbraw/zinc/43/46/06/586434606.db2.gz CSMFWHXEOOARCO-RKDXNWHRSA-N 0 0 231.255 0.951 10 0 BCAERN Cc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])sn1 ZINC000757189936 586435570 /nfs/dbraw/zinc/43/55/70/586435570.db2.gz IHGUOIDPQOKBKO-RNFRBKRXSA-N 0 0 212.274 0.839 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](NC(=O)C2CCCC2)C1 ZINC000757193090 586436044 /nfs/dbraw/zinc/43/60/44/586436044.db2.gz SYLIMOZRCHTYCE-UWVGGRQHSA-N 0 0 240.303 0.356 10 0 BCAERN Cc1nn(CC2CC2)cc1CS(N)(=O)=O ZINC000757194123 586436571 /nfs/dbraw/zinc/43/65/71/586436571.db2.gz ADWDFDFFLCXDRA-UHFFFAOYSA-N 0 0 229.305 0.390 10 0 BCAERN NS(=O)(=O)C[C@H]1OCC[C@]12CCSC2 ZINC000757209986 586438267 /nfs/dbraw/zinc/43/82/67/586438267.db2.gz JYZOBSRSWAECMZ-HTQZYQBOSA-N 0 0 237.346 0.187 10 0 BCAERN CCC1(CC)CCO[C@@H]1CS(N)(=O)=O ZINC000757210906 586438768 /nfs/dbraw/zinc/43/87/68/586438768.db2.gz LRFPNHDCOXZEQE-MRVPVSSYSA-N 0 0 221.322 0.870 10 0 BCAERN O=C([O-])[C@@H]1[NH2+]CCC[C@H]1C1CCOCC1 ZINC000757215111 586440227 /nfs/dbraw/zinc/44/02/27/586440227.db2.gz UZJVBZMVMIXGHW-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN CCn1cc([C@H]2CC[C@@H](C(=O)[O-])[NH2+]C2)cn1 ZINC000757239634 586444351 /nfs/dbraw/zinc/44/43/51/586444351.db2.gz UYVZNEGUWDELMB-WPRPVWTQSA-N 0 0 223.276 0.823 10 0 BCAERN COCCn1nnc2c1nc[nH]c2=S ZINC000757568945 586462230 /nfs/dbraw/zinc/46/22/30/586462230.db2.gz QUHGDHLRBCCEJO-UHFFFAOYSA-N 0 0 211.250 0.156 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)O[C@@H]1CCOC1 ZINC000107020013 588323070 /nfs/dbraw/zinc/32/30/70/588323070.db2.gz SKHYCZOWCFNDKF-BWZBUEFSSA-N 0 0 214.217 0.128 10 0 BCAERN [NH3+][C@H](Cc1cnc(Cl)cn1)C(=O)[O-] ZINC000107191229 588337753 /nfs/dbraw/zinc/33/77/53/588337753.db2.gz BRNQCNIJEIMUBT-RXMQYKEDSA-N 0 0 201.613 0.084 10 0 BCAERN COC(=O)NCCC(=O)N[C@H]1C[C@H]1C ZINC000107589888 588383864 /nfs/dbraw/zinc/38/38/64/588383864.db2.gz QCKQKQHQUQNWGO-RQJHMYQMSA-N 0 0 200.238 0.257 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC2(C1)OCCO2 ZINC000108810548 588488420 /nfs/dbraw/zinc/48/84/20/588488420.db2.gz DGJGPMBPOZHZCS-SECBINFHSA-N 0 0 229.276 0.244 10 0 BCAERN [NH3+][C@@H](C(=O)N[C@@H]1CCCOC1)c1ccccc1 ZINC000109549028 588568213 /nfs/dbraw/zinc/56/82/13/588568213.db2.gz FSGBFNRFTAJIED-VXGBXAGGSA-N 0 0 234.299 0.982 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCCCCC1 ZINC000110343182 588653305 /nfs/dbraw/zinc/65/33/05/588653305.db2.gz SVJUIJTZLIAASJ-SNVBAGLBSA-N 0 0 224.304 0.915 10 0 BCAERN CCOCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000118151045 589155473 /nfs/dbraw/zinc/15/54/73/589155473.db2.gz LVVUMGYOOOSMHJ-QMMMGPOBSA-N 0 0 215.249 0.092 10 0 BCAERN CC(C)(C1CCOCC1)S(N)(=O)=O ZINC000205665552 589460959 /nfs/dbraw/zinc/46/09/59/589460959.db2.gz STLVBWKJEQXREG-UHFFFAOYSA-N 0 0 207.295 0.480 10 0 BCAERN COC[C@H](C)NC(=S)N[C@@H]1C[C@@H]1C ZINC000122290971 589576922 /nfs/dbraw/zinc/57/69/22/589576922.db2.gz NEUIFXMWULVHHI-BIIVOSGPSA-N 0 0 202.323 0.894 10 0 BCAERN Cc1nc(C(=O)N2CCS[C@@H](C)C2)no1 ZINC000123421827 589704060 /nfs/dbraw/zinc/70/40/60/589704060.db2.gz SGAXLZHBWOHNTC-LURJTMIESA-N 0 0 227.289 0.956 10 0 BCAERN CCOC(=O)COC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124037246 589907289 /nfs/dbraw/zinc/90/72/89/589907289.db2.gz JIWQROHYVKXXDX-YUMQZZPRSA-N 0 0 216.233 0.660 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCCN2CCCC2=O)O1 ZINC000124370798 589982177 /nfs/dbraw/zinc/98/21/77/589982177.db2.gz YHKKNERILVOHHM-UWVGGRQHSA-N 0 0 241.287 0.720 10 0 BCAERN CC(=O)NCCCOC(=O)[C@H]1CC[C@H](C)O1 ZINC000124394138 589984430 /nfs/dbraw/zinc/98/44/30/589984430.db2.gz YDMJLLIRWCQWQC-WCBMZHEXSA-N 0 0 229.276 0.623 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)OCCCC(N)=O)O1 ZINC000125531442 590168086 /nfs/dbraw/zinc/16/80/86/590168086.db2.gz BEEZZMPDTFTMDT-YUMQZZPRSA-N 0 0 215.249 0.363 10 0 BCAERN CC(C)OC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000127025819 590534564 /nfs/dbraw/zinc/53/45/64/590534564.db2.gz SPWHRYOZRYTEAN-MRVPVSSYSA-N 0 0 235.305 0.650 10 0 BCAERN Cn1cc(/C=C/C(=O)N2CC[C@H](CCO)C2)cn1 ZINC000127032286 590535790 /nfs/dbraw/zinc/53/57/90/590535790.db2.gz RXAOOCLUWAKODR-KXMPLOMGSA-N 0 0 249.314 0.664 10 0 BCAERN CC(C)OC(=O)N[C@H]1CCCS(=O)(=O)C1 ZINC000127422035 590655799 /nfs/dbraw/zinc/65/57/99/590655799.db2.gz ZJFNXORHLOWERE-QMMMGPOBSA-N 0 0 235.305 0.698 10 0 BCAERN CC(C)OC(=O)N[C@@H](C)C[S@](C)=O ZINC000127815957 590789329 /nfs/dbraw/zinc/78/93/29/590789329.db2.gz AVJZVQYXKGWYAL-WPPNPWJKSA-N 0 0 207.295 0.888 10 0 BCAERN CSC(C)(C)CNC(=O)[C@H]1CNC(=O)C1 ZINC000128274245 590955492 /nfs/dbraw/zinc/95/54/92/590955492.db2.gz UTJGBURDUFWADJ-SSDOTTSWSA-N 0 0 230.333 0.380 10 0 BCAERN COC[C@H](C)C(=O)NN1CCCCC1 ZINC000128395389 591018529 /nfs/dbraw/zinc/01/85/29/591018529.db2.gz MKQKUZDNWOJMDA-VIFPVBQESA-N 0 0 200.282 0.786 10 0 BCAERN Cn1ncc(Br)c1[C@@H]([NH3+])CC(=O)[O-] ZINC000211135606 591138162 /nfs/dbraw/zinc/13/81/62/591138162.db2.gz ZALWLYUPKJZPGE-YFKPBYRVSA-N 0 0 248.080 0.657 10 0 BCAERN Cc1nn(C)cc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000128797391 591163323 /nfs/dbraw/zinc/16/33/23/591163323.db2.gz NFVJEOWNRXEJMN-JGVFFNPUSA-N 0 0 209.249 0.116 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)NCC2CC2)n1 ZINC000128837057 591165560 /nfs/dbraw/zinc/16/55/60/591165560.db2.gz XHMCZCJCAZMRLH-QMMMGPOBSA-N 0 0 223.276 0.463 10 0 BCAERN C/C=C\C(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000211455830 591174624 /nfs/dbraw/zinc/17/46/24/591174624.db2.gz YVYXFIHBRPQLIV-CGECUYNFSA-N 0 0 211.261 0.830 10 0 BCAERN CN1CCN(C(=O)n2ccnc2)CC1(C)C ZINC000129991351 591427391 /nfs/dbraw/zinc/42/73/91/591427391.db2.gz OXIHEYPNWFDXIX-UHFFFAOYSA-N 0 0 222.292 0.877 10 0 BCAERN CNC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000130009924 591429413 /nfs/dbraw/zinc/42/94/13/591429413.db2.gz QEXBOCRIJMJRQP-BQBZGAKWSA-N 0 0 200.238 0.067 10 0 BCAERN C[C@H](CC[S@](C)=O)NC(=O)N1CCOCC1 ZINC000130406344 591466006 /nfs/dbraw/zinc/46/60/06/591466006.db2.gz SZGVYRQJWNQXQS-JDNHERCYSA-N 0 0 248.348 0.185 10 0 BCAERN CCCS(=O)(=O)CCN1[C@H](C)COC[C@@H]1C ZINC000133198412 591776881 /nfs/dbraw/zinc/77/68/81/591776881.db2.gz ROUBHMUQMSDZAT-PHIMTYICSA-N 0 0 249.376 0.920 10 0 BCAERN CC(C)(CO)CNC(=O)N1CCOCC1 ZINC000133489414 591803965 /nfs/dbraw/zinc/80/39/65/591803965.db2.gz NRBQKPKLOZKELE-UHFFFAOYSA-N 0 0 216.281 0.047 10 0 BCAERN C[C@H](O)c1ccn(CC(=O)NCC2CCC2)n1 ZINC000133725091 591851339 /nfs/dbraw/zinc/85/13/39/591851339.db2.gz KZTNDBCYTVWRED-VIFPVBQESA-N 0 0 237.303 0.853 10 0 BCAERN CCN(CC)C(=O)Cn1ccc([C@H](C)O)n1 ZINC000133774533 591855365 /nfs/dbraw/zinc/85/53/65/591855365.db2.gz SGOKSFNDFAGTNP-VIFPVBQESA-N 0 0 225.292 0.805 10 0 BCAERN C[C@@H](O)c1ccn(CC(=O)NC(C)(C)C)n1 ZINC000133799160 591858474 /nfs/dbraw/zinc/85/84/74/591858474.db2.gz TVIIKPDBOBNGSC-MRVPVSSYSA-N 0 0 225.292 0.851 10 0 BCAERN C[C@@H](CNC(=O)N1CCOCC1)C[C@H](C)O ZINC000133900692 591867389 /nfs/dbraw/zinc/86/73/89/591867389.db2.gz FSDHREOBDHOEJB-ZJUUUORDSA-N 0 0 230.308 0.435 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@@H]1CCO[C@@H]1C ZINC000134550162 591936198 /nfs/dbraw/zinc/93/61/98/591936198.db2.gz CPFWOKZVLFTVOJ-RNFRBKRXSA-N 0 0 241.316 0.941 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@H]1CCO[C@H]1C ZINC000134586176 591939231 /nfs/dbraw/zinc/93/92/31/591939231.db2.gz WOJGPGPPRLVOLC-YUMQZZPRSA-N 0 0 245.304 0.174 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)N1CCCC1 ZINC000136404608 592117366 /nfs/dbraw/zinc/11/73/66/592117366.db2.gz ALYDINXZYKQZKV-MRVPVSSYSA-N 0 0 211.265 0.070 10 0 BCAERN CCCC[C@@H](NC(=O)C[C@H]([NH3+])C1CC1)C(=O)[O-] ZINC000137352931 592172766 /nfs/dbraw/zinc/17/27/66/592172766.db2.gz QQGFSOAFIJOSJC-VHSXEESVSA-N 0 0 242.319 0.873 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C(=O)OC ZINC000300607696 592516333 /nfs/dbraw/zinc/51/63/33/592516333.db2.gz OEVTWBKNNLEOEU-VGMNWLOBSA-N 0 0 229.276 0.479 10 0 BCAERN NC(=O)C[C@@H](N)c1ncc(Cl)s1 ZINC000223095933 592516961 /nfs/dbraw/zinc/51/69/61/592516961.db2.gz CYFJXFVPHSXBAN-GSVOUGTGSA-N 0 0 205.670 0.672 10 0 BCAERN Cc1cnccc1C(=O)N1CCOC[C@H]1CO ZINC000302548909 592549655 /nfs/dbraw/zinc/54/96/55/592549655.db2.gz VEWXZZHHXWOPIH-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)n1ccnc1 ZINC000129887950 592733469 /nfs/dbraw/zinc/73/34/69/592733469.db2.gz MUXPQPMSFDHDGX-RKDXNWHRSA-N 0 0 209.249 0.744 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCc1cnnn1C ZINC000332826313 634422478 /nfs/dbraw/zinc/42/24/78/634422478.db2.gz HQYYCPAFJOSVNR-PSASIEDQSA-N 0 0 238.291 0.246 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cscn1 ZINC000306918916 634614188 /nfs/dbraw/zinc/61/41/88/634614188.db2.gz DGRZEYPXCJDLHB-PHDIDXHHSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ccnc(C2CC2)n1 ZINC000336759983 635285736 /nfs/dbraw/zinc/28/57/36/635285736.db2.gz LJKSWZGWPRMZAS-YUMQZZPRSA-N 0 0 207.277 0.957 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncnc2c1cnn2C ZINC000336776607 635287462 /nfs/dbraw/zinc/28/74/62/635287462.db2.gz GDNFTWFXUYVSMB-BQBZGAKWSA-N 0 0 221.264 0.545 10 0 BCAERN Cc1nnc2c(N[C@@H](C)[C@@H](C)O)nccn12 ZINC000336777205 635287531 /nfs/dbraw/zinc/28/75/31/635287531.db2.gz HRJZNFYXXLPDJH-NKWVEPMBSA-N 0 0 221.264 0.036 10 0 BCAERN CCN1CCO[C@@H](CNc2cc(C)cnn2)C1 ZINC000233491463 635536673 /nfs/dbraw/zinc/53/66/73/635536673.db2.gz IZHLJTFLOSNHIO-NSHDSACASA-N 0 0 236.319 0.918 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(C)(C)CO ZINC000233938014 635545422 /nfs/dbraw/zinc/54/54/22/635545422.db2.gz YTJYTHNBBXNNGU-UWVGGRQHSA-N 0 0 229.320 0.936 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCOC[C@@H]1CO ZINC000233934670 635545455 /nfs/dbraw/zinc/54/54/55/635545455.db2.gz XBJRVDRBSFUTEK-DCAQKATOSA-N 0 0 243.303 0.021 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@@H]3COC[C@@H]3O2)c1 ZINC000724581028 631243788 /nfs/dbraw/zinc/24/37/88/631243788.db2.gz ZWWZKQCCCJLCOP-JEZHCXPESA-N 0 0 209.249 0.269 10 0 BCAERN CS/C=C/C(=O)N(C)[C@@H](C)C(N)=O ZINC000308315025 631277311 /nfs/dbraw/zinc/27/73/11/631277311.db2.gz VXUKXOVABFPMPT-OVCGOVNKSA-N 0 0 202.279 0.195 10 0 BCAERN CS/C=C/C(=O)O[C@@H]1CNC(=O)C1 ZINC000308313586 631277405 /nfs/dbraw/zinc/27/74/05/631277405.db2.gz UOOGKUAXQJHAQE-SZKDQXIBSA-N 0 0 201.247 0.295 10 0 BCAERN CS/C=C/C(=O)N(C)[C@H](C)C(N)=O ZINC000308315024 631277742 /nfs/dbraw/zinc/27/77/42/631277742.db2.gz VXUKXOVABFPMPT-BMMSZFGTSA-N 0 0 202.279 0.195 10 0 BCAERN Nc1ccc(=O)n(C[C@H]2CCCCO2)c1 ZINC000042295524 631418192 /nfs/dbraw/zinc/41/81/92/631418192.db2.gz WIAHCISIYJDFEK-SNVBAGLBSA-N 0 0 208.261 1.000 10 0 BCAERN O=C(OC1(C2CC2)CC1)[C@@H]1CNC(=O)C1 ZINC000176159781 631553219 /nfs/dbraw/zinc/55/32/19/631553219.db2.gz VMCNCHSJXPTKCD-ZETCQYMHSA-N 0 0 209.245 0.608 10 0 BCAERN CCOCC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000094818914 631580427 /nfs/dbraw/zinc/58/04/27/631580427.db2.gz NJWBXJABNJSAJQ-DTWKUNHWSA-N 0 0 229.276 0.290 10 0 BCAERN Cc1csc(=O)n1CCn1cnc(N)n1 ZINC000700241726 631728603 /nfs/dbraw/zinc/72/86/03/631728603.db2.gz LGWAELOFBSLTPJ-UHFFFAOYSA-N 0 0 225.277 0.092 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CNCC(F)(F)F ZINC000309038715 631808227 /nfs/dbraw/zinc/80/82/27/631808227.db2.gz JTXNJIRQGCQWAS-WDSKDSINSA-N 0 0 228.214 0.024 10 0 BCAERN C[C@@H](Nc1cncc2ncnn21)[C@H](C)O ZINC000309042502 631826088 /nfs/dbraw/zinc/82/60/88/631826088.db2.gz LZEUEHILDZKGJR-RQJHMYQMSA-N 0 0 207.237 0.306 10 0 BCAERN CN[C@@H](Cn1nc(C)c(C)c1C)C(=O)OC ZINC000045437991 631837171 /nfs/dbraw/zinc/83/71/71/631837171.db2.gz OLZTVQDNCPYZFC-JTQLQIEISA-N 0 0 225.292 0.569 10 0 BCAERN COC(=O)[C@@H](Cn1cc(Cl)cn1)NC1CC1 ZINC000045436540 631837822 /nfs/dbraw/zinc/83/78/22/631837822.db2.gz QHWUSMYISPZNNR-SECBINFHSA-N 0 0 243.694 0.830 10 0 BCAERN COc1cccc(CS(N)(=O)=O)c1F ZINC000157464249 632432121 /nfs/dbraw/zinc/43/21/21/632432121.db2.gz CPRRBWXWSUSSHC-UHFFFAOYSA-N 0 0 219.237 0.623 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cnn(C)c(=O)c1Cl ZINC000309029527 632619436 /nfs/dbraw/zinc/61/94/36/632619436.db2.gz CTCINEMSIDPONU-WDSKDSINSA-N 0 0 231.683 0.615 10 0 BCAERN CNc1snc(C)c1C(=O)N[C@H](C)[C@@H](C)O ZINC000309662091 632627150 /nfs/dbraw/zinc/62/71/50/632627150.db2.gz RQGUWZOTAPQCCK-IYSWYEEDSA-N 0 0 243.332 0.992 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1nccc(N(C)C)n1 ZINC000309052724 632631397 /nfs/dbraw/zinc/63/13/97/632631397.db2.gz RVJOVDCATJVQIH-JGVFFNPUSA-N 0 0 210.281 0.724 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ncnc2c1ncn2C ZINC000309901964 632678826 /nfs/dbraw/zinc/67/88/26/632678826.db2.gz IEGKVUCEWYXFGI-NKWVEPMBSA-N 0 0 221.264 0.545 10 0 BCAERN Cn1ncc(C(=O)N2CCC[C@H]2CCCO)n1 ZINC000310483633 632748832 /nfs/dbraw/zinc/74/88/32/632748832.db2.gz FMDRDJUEPJUWDT-VIFPVBQESA-N 0 0 238.291 0.192 10 0 BCAERN Cc1ncn(C[C@@H]([NH2+]C2CC2)C(=O)[O-])c1C ZINC000051928148 632765873 /nfs/dbraw/zinc/76/58/73/632765873.db2.gz TXWMSKUIAAUQNH-SNVBAGLBSA-N 0 0 223.276 0.705 10 0 BCAERN CCCCOC(=O)[C@@H](C)SC[C@@H](O)CO ZINC000177449296 632824149 /nfs/dbraw/zinc/82/41/49/632824149.db2.gz NRALZLDIELNDRJ-BDAKNGLRSA-N 0 0 236.333 0.805 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)Nc1cn[nH]n1 ZINC000935596185 632849300 /nfs/dbraw/zinc/84/93/00/632849300.db2.gz ADYZRHLARPPONM-NKWVEPMBSA-N 0 0 210.237 0.558 10 0 BCAERN O=C([C@H]1CCCCS1)N1CCOC[C@H]1CO ZINC000159151478 632953252 /nfs/dbraw/zinc/95/32/52/632953252.db2.gz RUIIEJQUEVGFRJ-NXEZZACHSA-N 0 0 245.344 0.492 10 0 BCAERN OC[C@@H]1COCCN1c1nccs1 ZINC000159219214 632955047 /nfs/dbraw/zinc/95/50/47/632955047.db2.gz MTAZWVCAWILELH-SSDOTTSWSA-N 0 0 200.263 0.341 10 0 BCAERN COC(=O)[C@@H]1CCCN(c2ncc[nH]c2=O)C1 ZINC000163002587 633043931 /nfs/dbraw/zinc/04/39/31/633043931.db2.gz SNIRWPFEQJHNLS-MRVPVSSYSA-N 0 0 237.259 0.159 10 0 BCAERN Cc1c(N)cnn1CO[C@@H]1CCCOC1 ZINC000704866537 633092519 /nfs/dbraw/zinc/09/25/19/633092519.db2.gz WOSHKPVQYQJLSA-SECBINFHSA-N 0 0 211.265 0.927 10 0 BCAERN Cc1nn(CC(=O)NC(C)(C)C)cc1N ZINC000704847765 633093006 /nfs/dbraw/zinc/09/30/06/633093006.db2.gz IWCWEFPWTSOJAK-UHFFFAOYSA-N 0 0 210.281 0.688 10 0 BCAERN O=C(c1cccc(F)n1)N1CCOC[C@H]1CO ZINC000168061531 633137898 /nfs/dbraw/zinc/13/78/98/633137898.db2.gz VRASFAZJGHSARW-MRVPVSSYSA-N 0 0 240.234 0.054 10 0 BCAERN OC[C@H]1COCCN1c1ccc2nccnc2n1 ZINC000168712483 633147612 /nfs/dbraw/zinc/14/76/12/633147612.db2.gz ZNWRXUXFMNDROU-VIFPVBQESA-N 0 0 246.270 0.222 10 0 BCAERN COCc1cc(CN2CCOC[C@@H]2CO)no1 ZINC000168862975 633150110 /nfs/dbraw/zinc/15/01/10/633150110.db2.gz IEZORTWCXZXOEZ-JTQLQIEISA-N 0 0 242.275 0.014 10 0 BCAERN CC(C)C(=O)N1CCCCS1(=O)=O ZINC000306494243 635968517 /nfs/dbraw/zinc/96/85/17/635968517.db2.gz SYBCIBQYPKNFQE-UHFFFAOYSA-N 0 0 205.279 0.595 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(C)CCOCCO ZINC000310071166 636005419 /nfs/dbraw/zinc/00/54/19/636005419.db2.gz WHSIJEVJPONGCL-WDEREUQCSA-N 0 0 245.319 0.269 10 0 BCAERN COC(=O)NCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000049093053 636012672 /nfs/dbraw/zinc/01/26/72/636012672.db2.gz JODWRJJADPGXBI-JGVFFNPUSA-N 0 0 230.264 0.026 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)C(C)(F)F)C1 ZINC000307514214 635988997 /nfs/dbraw/zinc/98/89/97/635988997.db2.gz ZTHYENVRXZSEEX-NKWVEPMBSA-N 0 0 207.220 0.871 10 0 BCAERN C[C@@H](NC(=O)c1ccnc(F)c1)[C@H](C)O ZINC000307604633 635991015 /nfs/dbraw/zinc/99/10/15/635991015.db2.gz WTDTXPGVOAIWLB-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccnc(F)c1 ZINC000307604630 635991247 /nfs/dbraw/zinc/99/12/47/635991247.db2.gz WTDTXPGVOAIWLB-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN COC(=O)c1nc2n(n1)[C@@H](C)C[C@@H](C)N2 ZINC000232307585 636060559 /nfs/dbraw/zinc/06/05/59/636060559.db2.gz WUJIAXLVOMDBGU-RITPCOANSA-N 0 0 210.237 0.830 10 0 BCAERN COC(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000074774747 636139535 /nfs/dbraw/zinc/13/95/35/636139535.db2.gz OQMMWFSTPYSRMO-QMMMGPOBSA-N 0 0 202.254 0.015 10 0 BCAERN COC(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000074774749 636139853 /nfs/dbraw/zinc/13/98/53/636139853.db2.gz OQMMWFSTPYSRMO-MRVPVSSYSA-N 0 0 202.254 0.015 10 0 BCAERN CCOC(=O)c1noc(CNC(C)(C)CO)n1 ZINC000314210729 633767950 /nfs/dbraw/zinc/76/79/50/633767950.db2.gz KPEBYNMDHIGLLY-UHFFFAOYSA-N 0 0 243.263 0.107 10 0 BCAERN CO[N-]C(=O)C[NH2+][C@H]1CCc2ccccc21 ZINC000309903422 633918676 /nfs/dbraw/zinc/91/86/76/633918676.db2.gz IYYKBRQQUAPXRN-NSHDSACASA-N 0 0 220.272 0.941 10 0 BCAERN COC(=O)c1cnc(N[C@H](C)[C@@H](C)O)nc1 ZINC000309458123 633922281 /nfs/dbraw/zinc/92/22/81/633922281.db2.gz NCSKGVSPLZLMOJ-RNFRBKRXSA-N 0 0 225.248 0.444 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCc1cncs1 ZINC000184636300 634012665 /nfs/dbraw/zinc/01/26/65/634012665.db2.gz STAVNXMWITWFFZ-SFYZADRCSA-N 0 0 241.268 0.995 10 0 BCAERN CON(C)C(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000185354656 634040924 /nfs/dbraw/zinc/04/09/24/634040924.db2.gz UBQCMWLSPMIXNO-JGVFFNPUSA-N 0 0 202.254 0.757 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCc1ccnn1C ZINC000186551597 634079484 /nfs/dbraw/zinc/07/94/84/634079484.db2.gz PICJHRIXNPUIBQ-WPRPVWTQSA-N 0 0 222.292 0.670 10 0 BCAERN O=C(c1cnsn1)N1CC[C@H](CCO)C1 ZINC000162412508 634135035 /nfs/dbraw/zinc/13/50/35/634135035.db2.gz MJWXFEREXPXBMS-SSDOTTSWSA-N 0 0 227.289 0.383 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NOC[C@@H]1CCOC1 ZINC000191352967 634210121 /nfs/dbraw/zinc/21/01/21/634210121.db2.gz JRCZSEOCVSTZKL-HLTSFMKQSA-N 0 0 214.265 0.662 10 0 BCAERN O=C(N[C@H](CO)C1CCCC1)N1CCOCC1 ZINC000336393474 635149766 /nfs/dbraw/zinc/14/97/66/635149766.db2.gz XATAEUDFNMOJLY-LLVKDONJSA-N 0 0 242.319 0.579 10 0 BCAERN Cc1ncc(C(=O)N2CCOC[C@@H]2CO)s1 ZINC000235938388 635590957 /nfs/dbraw/zinc/59/09/57/635590957.db2.gz OLLJEPVWCCGLRI-QMMMGPOBSA-N 0 0 242.300 0.285 10 0 BCAERN COC(=O)N1CC(NC(=O)N[C@@H]2C[C@@H]2C)C1 ZINC000178754079 635687299 /nfs/dbraw/zinc/68/72/99/635687299.db2.gz DWTZPBRKHCAQAU-POYBYMJQSA-N 0 0 227.264 0.145 10 0 BCAERN O=C(OC1CCCC1)N1CCOC[C@@H]1CO ZINC000304651461 635945962 /nfs/dbraw/zinc/94/59/62/635945962.db2.gz YLFGOTWVOFYTGL-VIFPVBQESA-N 0 0 229.276 0.759 10 0 BCAERN CC(=O)N[C@H](C)C(=O)O[C@H](C)[C@H]1CCOC1 ZINC000079175766 636253743 /nfs/dbraw/zinc/25/37/43/636253743.db2.gz QCIQBSPJNPACTM-MRTMQBJTSA-N 0 0 229.276 0.479 10 0 BCAERN Cc1nccnc1[C@H](C)S(N)(=O)=O ZINC000235229137 636575564 /nfs/dbraw/zinc/57/55/64/636575564.db2.gz NCGXEHHFGNJLCP-LURJTMIESA-N 0 0 201.251 0.135 10 0 BCAERN O=S1(=O)CCCN([C@@H]2CCC[C@H]2O)CC1 ZINC000236544224 636723409 /nfs/dbraw/zinc/72/34/09/636723409.db2.gz SESYORANRGMIIF-NXEZZACHSA-N 0 0 233.333 0.020 10 0 BCAERN O=C(OC1CCC1)N1CCOC[C@H]1CO ZINC000322198853 636809814 /nfs/dbraw/zinc/80/98/14/636809814.db2.gz FCLOBRMWZNBMTE-MRVPVSSYSA-N 0 0 215.249 0.369 10 0 BCAERN CNC(=O)C[C@@H](C)NC(=O)OC(C)C ZINC000323170928 636905169 /nfs/dbraw/zinc/90/51/69/636905169.db2.gz WLHABMVKGVRKDN-SSDOTTSWSA-N 0 0 202.254 0.646 10 0 BCAERN CC(C)CCS(=O)(=O)N[C@@H](C)[C@H](C)O ZINC000344882307 636996262 /nfs/dbraw/zinc/99/62/62/636996262.db2.gz DQQVAYONQCVJKP-IUCAKERBSA-N 0 0 223.338 0.721 10 0 BCAERN CC(C)[C@@H](CO)CNC(=O)N1CCOCC1 ZINC000344836363 636991354 /nfs/dbraw/zinc/99/13/54/636991354.db2.gz UKUOYCWCOZAHHT-SNVBAGLBSA-N 0 0 230.308 0.293 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CC1CCC1 ZINC000344892658 636998764 /nfs/dbraw/zinc/99/87/64/636998764.db2.gz BTZHBXHUYQBWKK-JGVFFNPUSA-N 0 0 221.322 0.475 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@@H](C)[C@H](C)O ZINC000346359203 637088359 /nfs/dbraw/zinc/08/83/59/637088359.db2.gz AGUPNXBVHUIDJW-NRPADANISA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CCOCC(F)F ZINC000346359221 637088869 /nfs/dbraw/zinc/08/88/69/637088869.db2.gz AKUGAXUDRABHEG-NKWVEPMBSA-N 0 0 225.235 0.544 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CN1CCCCCC1=O ZINC000346359140 637089592 /nfs/dbraw/zinc/08/95/92/637089592.db2.gz ABLBWJMIYJDZSJ-VHSXEESVSA-N 0 0 242.319 0.275 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@H]1CCCO1 ZINC000346361205 637091263 /nfs/dbraw/zinc/09/12/63/637091263.db2.gz BKGOCELKOZGRFC-XHNCKOQMSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@@H]1CCCO1 ZINC000346361201 637091374 /nfs/dbraw/zinc/09/13/74/637091374.db2.gz BKGOCELKOZGRFC-CIUDSAMLSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cn2ccccc2n1 ZINC000346375267 637092702 /nfs/dbraw/zinc/09/27/02/637092702.db2.gz BBGWUMLYHPAICJ-RKDXNWHRSA-N 0 0 233.271 0.833 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cn2ccccc2n1 ZINC000346375265 637093218 /nfs/dbraw/zinc/09/32/18/637093218.db2.gz BBGWUMLYHPAICJ-IUCAKERBSA-N 0 0 233.271 0.833 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CCOC[C@@H]1C ZINC000346380146 637094234 /nfs/dbraw/zinc/09/42/34/637094234.db2.gz CUBUINUXVJJXLA-XKNYDFJKSA-N 0 0 215.293 0.545 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N[C@H](C)[C@H](C)O ZINC000346378051 637095587 /nfs/dbraw/zinc/09/55/87/637095587.db2.gz BWVOHOKPTBXJTA-MUWHJKNJSA-N 0 0 225.292 0.536 10 0 BCAERN C[C@@H](NC(=O)C[C@H]1CCCCO1)[C@H](C)O ZINC000346388434 637096723 /nfs/dbraw/zinc/09/67/23/637096723.db2.gz HDZGVRLYUAPQPV-KXUCPTDWSA-N 0 0 215.293 0.831 10 0 BCAERN Cc1[nH]nc(C(=O)N[C@@H](C)[C@@H](C)O)c1C ZINC000346393563 637103606 /nfs/dbraw/zinc/10/36/06/637103606.db2.gz WJUZTAFXKBUOAI-JGVFFNPUSA-N 0 0 211.265 0.526 10 0 BCAERN C[C@@H](NC(=O)C[C@H]1CCOC1)[C@H](C)O ZINC000346398487 637104740 /nfs/dbraw/zinc/10/47/40/637104740.db2.gz KRFMNLWHZCSPOH-HRDYMLBCSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)COCC(F)(F)F ZINC000346398683 637104798 /nfs/dbraw/zinc/10/47/98/637104798.db2.gz YXCLKWSJRRYORO-PHDIDXHHSA-N 0 0 229.198 0.451 10 0 BCAERN COc1cc(C(=O)N[C@H](C)[C@H](C)O)on1 ZINC000346407988 637108574 /nfs/dbraw/zinc/10/85/74/637108574.db2.gz LVKICTOGYIFBAB-RITPCOANSA-N 0 0 214.221 0.182 10 0 BCAERN COC(C)(C)CC(=O)N[C@H](C)[C@H](C)O ZINC000346420953 637114009 /nfs/dbraw/zinc/11/40/09/637114009.db2.gz AMFMNJLYSILDBL-SFYZADRCSA-N 0 0 203.282 0.687 10 0 BCAERN CC(=O)c1cc(C(=O)N[C@@H](C)[C@@H](C)O)n(C)c1 ZINC000346429322 637123653 /nfs/dbraw/zinc/12/36/53/637123653.db2.gz RURCHYSMOBEKRY-JGVFFNPUSA-N 0 0 238.287 0.727 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cn2c(n1)CCCC2 ZINC000346431051 637126645 /nfs/dbraw/zinc/12/66/45/637126645.db2.gz ZODPUDKCGASCBZ-RKDXNWHRSA-N 0 0 237.303 0.719 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)COc1ccccc1O ZINC000346426911 637130287 /nfs/dbraw/zinc/13/02/87/637130287.db2.gz CLITYBITZUFHQI-RKDXNWHRSA-N 0 0 239.271 0.657 10 0 BCAERN C[C@@H](NC(=O)Cn1cnc2ccccc21)[C@H](C)O ZINC000346437951 637137288 /nfs/dbraw/zinc/13/72/88/637137288.db2.gz XMUOBEWZHVMCKT-ZJUUUORDSA-N 0 0 247.298 0.922 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CCNC(=O)C(C)(C)C ZINC000346436585 637137475 /nfs/dbraw/zinc/13/74/75/637137475.db2.gz WUVIKLZYUXZNEL-IUCAKERBSA-N 0 0 244.335 0.424 10 0 BCAERN C[C@@H](NC(=O)c1cncc(O)c1)[C@H](C)O ZINC000346471308 637145536 /nfs/dbraw/zinc/14/55/36/637145536.db2.gz QYXLVFGZWKCHAX-RQJHMYQMSA-N 0 0 210.233 0.286 10 0 BCAERN COC1(CC(=O)N[C@H](C)[C@@H](C)O)CCC1 ZINC000346511928 637160623 /nfs/dbraw/zinc/16/06/23/637160623.db2.gz PAFPUNDATAICIG-RKDXNWHRSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(N(C)C)nc1 ZINC000346537013 637163349 /nfs/dbraw/zinc/16/33/49/637163349.db2.gz XFPWGBGVEWYOTA-IUCAKERBSA-N 0 0 237.303 0.647 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)c(=O)[nH]1 ZINC000346543080 637164494 /nfs/dbraw/zinc/16/44/94/637164494.db2.gz ZOPWXXNLTPTCOX-JGVFFNPUSA-N 0 0 224.260 0.595 10 0 BCAERN Nc1ncc(-c2cn3c(n2)CCC3)cn1 ZINC000906179298 638089994 /nfs/dbraw/zinc/08/99/94/638089994.db2.gz NCAVUBOQLZPNFR-UHFFFAOYSA-N 0 0 201.233 0.869 10 0 BCAERN CCc1nc[nH]c1C(=O)N[C@@H]1C[C@H]1CO ZINC000907956000 638524015 /nfs/dbraw/zinc/52/40/15/638524015.db2.gz ZKZBWLYEZWFWNC-POYBYMJQSA-N 0 0 209.249 0.083 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909160879 639158754 /nfs/dbraw/zinc/15/87/54/639158754.db2.gz XLQABUHNUQZKRA-BBBLOLIVSA-N 0 0 237.303 0.720 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1 ZINC000909187041 639167167 /nfs/dbraw/zinc/16/71/67/639167167.db2.gz XECGFOLJZWBUGA-BWZBUEFSSA-N 0 0 245.229 0.329 10 0 BCAERN CC(C)[C@@H](NC(=O)CCC(N)=O)C(F)(F)F ZINC000910468736 639462630 /nfs/dbraw/zinc/46/26/30/639462630.db2.gz VUBFYQUIHVJGNX-MRVPVSSYSA-N 0 0 240.225 0.955 10 0 BCAERN CC(C)[C@@H](O)C(=O)N1CC[C@@H](n2ccnn2)C1 ZINC000911837188 639847257 /nfs/dbraw/zinc/84/72/57/639847257.db2.gz XJZKMVFECGSJKT-NXEZZACHSA-N 0 0 238.291 0.068 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2CCOC[C@H]2CO)CCO1 ZINC000912417739 640062893 /nfs/dbraw/zinc/06/28/93/640062893.db2.gz IUOCAUQDHPROPX-OUAUKWLOSA-N 0 0 243.303 0.021 10 0 BCAERN COCCC[C@H](C)C(=O)N1CCOC[C@H]1CO ZINC000912416882 640063525 /nfs/dbraw/zinc/06/35/25/640063525.db2.gz FKTMCIRQKDEYKR-WDEREUQCSA-N 0 0 245.319 0.269 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCOC[C@@H]2CO)CCO1 ZINC000912417738 640063721 /nfs/dbraw/zinc/06/37/21/640063721.db2.gz IUOCAUQDHPROPX-MXWKQRLJSA-N 0 0 243.303 0.021 10 0 BCAERN CCCCO[C@@H](C)C(=O)N1CCOC[C@H]1CO ZINC000912420325 640064860 /nfs/dbraw/zinc/06/48/60/640064860.db2.gz DBKKBETXYJQGBK-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN CCO[C@@H](CC)C(=O)N1CCOC[C@@H]1CO ZINC000912421769 640065823 /nfs/dbraw/zinc/06/58/23/640065823.db2.gz KDWHQNZOKQARGO-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN CCOC(=O)[C@H](N)Cc1ccns1 ZINC000044363435 640253210 /nfs/dbraw/zinc/25/32/10/640253210.db2.gz NYODMFAZMOYLGP-SSDOTTSWSA-N 0 0 200.263 0.576 10 0 BCAERN CCCc1nc(Cn2cc(N)cn2)n(C)n1 ZINC000054697375 640303791 /nfs/dbraw/zinc/30/37/91/640303791.db2.gz DOANUUAVSUSBSQ-UHFFFAOYSA-N 0 0 220.280 0.595 10 0 BCAERN CCOC(=O)c1noc([C@@H](C)OC)n1 ZINC000163926759 640426183 /nfs/dbraw/zinc/42/61/83/640426183.db2.gz JGKJCGJJSYEYME-RXMQYKEDSA-N 0 0 200.194 0.954 10 0 BCAERN Cn1cc([C@H]2CCC[C@H](C(=O)[O-])[NH2+]2)cn1 ZINC000163976372 640431163 /nfs/dbraw/zinc/43/11/63/640431163.db2.gz MYNNFOLLFJWMTH-RKDXNWHRSA-N 0 0 209.249 0.688 10 0 BCAERN Cn1cc([C@@H]2CCC[C@@H](C(=O)[O-])[NH2+]2)cn1 ZINC000163976482 640432501 /nfs/dbraw/zinc/43/25/01/640432501.db2.gz MYNNFOLLFJWMTH-IUCAKERBSA-N 0 0 209.249 0.688 10 0 BCAERN CNC(=O)[C@H]1CN(C(C)=O)Cc2cccnc21 ZINC000222657029 640498852 /nfs/dbraw/zinc/49/88/52/640498852.db2.gz PRZHOHPXEPGSEU-JTQLQIEISA-N 0 0 233.271 0.273 10 0 BCAERN CCCN[C@H](Cn1ccnc1)C(=O)OCC ZINC000045432058 640556795 /nfs/dbraw/zinc/55/67/95/640556795.db2.gz NTOMJPSWLKDUTF-SNVBAGLBSA-N 0 0 225.292 0.814 10 0 BCAERN CC[NH2+][C@](C)(Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433930 640557371 /nfs/dbraw/zinc/55/73/71/640557371.db2.gz XSJMDBJNWLWGJJ-LLVKDONJSA-N 0 0 225.292 0.953 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1ccnc1C(C)C ZINC000045430436 640557377 /nfs/dbraw/zinc/55/73/77/640557377.db2.gz QHWDGFNDFPECKO-VIFPVBQESA-N 0 0 225.292 0.897 10 0 BCAERN C[NH2+][C@@H](Cn1cnc2ccccc21)C(=O)[O-] ZINC000045434115 640557694 /nfs/dbraw/zinc/55/76/94/640557694.db2.gz YROBAFBNLBPKAQ-VIFPVBQESA-N 0 0 219.244 0.709 10 0 BCAERN CCN[C@H](Cn1cc(C)cn1)C(=O)OCC ZINC000045436278 640558130 /nfs/dbraw/zinc/55/81/30/640558130.db2.gz TVFJOELQZQVXKT-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@](C)(Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045458884 640563613 /nfs/dbraw/zinc/56/36/13/640563613.db2.gz WJOHEFYVEMLDFB-LLVKDONJSA-N 0 0 225.292 0.871 10 0 BCAERN CN[C@](C)(Cn1nc(C)nc1C)C(=O)OC ZINC000045459602 640563804 /nfs/dbraw/zinc/56/38/04/640563804.db2.gz OVZKPEVWOSBTJP-SNVBAGLBSA-N 0 0 226.280 0.046 10 0 BCAERN CCc1c(C)nn(C[C@](C)([NH3+])C(=O)[O-])c1C ZINC000045459011 640564742 /nfs/dbraw/zinc/56/47/42/640564742.db2.gz DUSSWNKYWOVQMB-NSHDSACASA-N 0 0 225.292 0.864 10 0 BCAERN CN[C@@](C)(Cn1nc(C)nc1C)C(=O)OC ZINC000045459599 640564920 /nfs/dbraw/zinc/56/49/20/640564920.db2.gz OVZKPEVWOSBTJP-JTQLQIEISA-N 0 0 226.280 0.046 10 0 BCAERN CCOC(=O)[C@H](Cn1ccnc1CC)NC ZINC000045460470 640567672 /nfs/dbraw/zinc/56/76/72/640567672.db2.gz QFMRQCGOPUXYMY-VIFPVBQESA-N 0 0 225.292 0.597 10 0 BCAERN Cc1c(C(=O)NCC(C)C)nn2c1OCC2 ZINC000223834228 640589092 /nfs/dbraw/zinc/58/90/92/640589092.db2.gz IFTXPJFSYMORCP-UHFFFAOYSA-N 0 0 223.276 0.970 10 0 BCAERN CCNC(=O)CCn1ncc2c1c(C)nn2C ZINC000223862083 640590412 /nfs/dbraw/zinc/59/04/12/640590412.db2.gz ICKGSMMGFMFKSJ-UHFFFAOYSA-N 0 0 235.291 0.604 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)N1CCOCC1 ZINC000224777345 640643485 /nfs/dbraw/zinc/64/34/85/640643485.db2.gz KSUXXTCKCCIEFB-NXEZZACHSA-N 0 0 228.292 0.332 10 0 BCAERN COC(=O)c1cc(N)cn1C[C@H](C)OC ZINC000167140523 640704491 /nfs/dbraw/zinc/70/44/91/640704491.db2.gz RQAXUJYUFYHMRX-ZETCQYMHSA-N 0 0 212.249 0.892 10 0 BCAERN Cc1nc(Cc2csc(N)n2)n(C)n1 ZINC000054499311 640705652 /nfs/dbraw/zinc/70/56/52/640705652.db2.gz CFBAMHQPVDSMCV-UHFFFAOYSA-N 0 0 209.278 0.753 10 0 BCAERN O=C(N1CCO[C@H](CO)C1)C(F)(F)C(F)F ZINC000225972200 640722431 /nfs/dbraw/zinc/72/24/31/640722431.db2.gz QXSQPEAXIJDFQZ-YFKPBYRVSA-N 0 0 245.172 0.107 10 0 BCAERN C[C@@H]1CN(C(=O)n2ccnc2)CC[C@H]1O ZINC000167899972 640759898 /nfs/dbraw/zinc/75/98/98/640759898.db2.gz PGCOGTKUVWQOFB-RKDXNWHRSA-N 0 0 209.249 0.554 10 0 BCAERN COC(OC)[C@@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000226716712 640791817 /nfs/dbraw/zinc/79/18/17/640791817.db2.gz IDUNOXGTENXJLS-DJLDLDEBSA-N 0 0 231.292 0.535 10 0 BCAERN O=C1NCCC[C@H]1[NH2+][C@H]1CCc2cccnc21 ZINC000226818498 640793957 /nfs/dbraw/zinc/79/39/57/640793957.db2.gz QQKCDVBUCDIKGH-WDEREUQCSA-N 0 0 231.299 0.937 10 0 BCAERN O=C1NCCC[C@H]1[NH2+][C@@H]1CCc2cccnc21 ZINC000226818484 640794203 /nfs/dbraw/zinc/79/42/03/640794203.db2.gz QQKCDVBUCDIKGH-GHMZBOCLSA-N 0 0 231.299 0.937 10 0 BCAERN OC[C@H]1COCCN1c1ncnc2c1CCCC2 ZINC000168738800 640822862 /nfs/dbraw/zinc/82/28/62/640822862.db2.gz STNWSRIMMZHNAK-JTQLQIEISA-N 0 0 249.314 0.553 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H](O)C1)n1ccnc1 ZINC000227843050 640850151 /nfs/dbraw/zinc/85/01/51/640850151.db2.gz CFRRKZKFGGSOJM-ZJUUUORDSA-N 0 0 223.276 0.992 10 0 BCAERN O=C(CNC(=O)n1ccnc1)N1CCCCC1 ZINC000228860169 640901369 /nfs/dbraw/zinc/90/13/69/640901369.db2.gz HLVGCVFAFUMENT-UHFFFAOYSA-N 0 0 236.275 0.453 10 0 BCAERN O=c1cc(N2CC[C@@]3(O)CCCC[C@H]3C2)nc[nH]1 ZINC000229198100 640933193 /nfs/dbraw/zinc/93/31/93/640933193.db2.gz ZJBSYCPREYYOCX-GWCFXTLKSA-N 0 0 249.314 0.901 10 0 BCAERN CN(c1csc(C=O)c1)[C@@H]1COC[C@H]1O ZINC000675063984 640959890 /nfs/dbraw/zinc/95/98/90/640959890.db2.gz CZHFMFKTWHEHMU-NXEZZACHSA-N 0 0 227.285 0.757 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCCC(C)=O ZINC000171229582 640964758 /nfs/dbraw/zinc/96/47/58/640964758.db2.gz ZPDLEBWHTJXOLH-IUCAKERBSA-N 0 0 228.244 0.708 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@@H]1CCCO1 ZINC000171229478 640964876 /nfs/dbraw/zinc/96/48/76/640964876.db2.gz OFPICTBZFDEGAQ-DJLDLDEBSA-N 0 0 228.244 0.518 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1cnn(C)c1 ZINC000171229513 640966018 /nfs/dbraw/zinc/96/60/18/640966018.db2.gz JHOOIAFMGGBKSD-DTWKUNHWSA-N 0 0 238.243 0.272 10 0 BCAERN C[C@H]1CN(C(=O)N2CCCCC2)C[C@H](CO)O1 ZINC000229952307 640998999 /nfs/dbraw/zinc/99/89/99/640998999.db2.gz NPNVKTCCHBCQNQ-WDEREUQCSA-N 0 0 242.319 0.674 10 0 BCAERN C[C@H]1CN(c2cnc(CO)cn2)C[C@H](C)O1 ZINC000230079596 641016272 /nfs/dbraw/zinc/01/62/72/641016272.db2.gz INPMTBMZDUVMCW-IUCAKERBSA-N 0 0 223.276 0.583 10 0 BCAERN CSC[C@@](C)(O)CNC(=O)n1ccnc1 ZINC000230189220 641035443 /nfs/dbraw/zinc/03/54/43/641035443.db2.gz UPOAVCJLMLLXBQ-VIFPVBQESA-N 0 0 229.305 0.555 10 0 BCAERN COC(=O)[C@H]1CN(Cc2cn(C)nn2)C[C@@H]1C ZINC000230351367 641049282 /nfs/dbraw/zinc/04/92/82/641049282.db2.gz XNSAWQFNLJWSSO-WPRPVWTQSA-N 0 0 238.291 0.056 10 0 BCAERN CN[C@H](CCn1nc(C)cc1C)C(=O)OC ZINC000062535297 641058409 /nfs/dbraw/zinc/05/84/09/641058409.db2.gz IWJGDNYYHNISDO-SNVBAGLBSA-N 0 0 225.292 0.651 10 0 BCAERN C[NH2+][C@H](CCn1nc(C)cc1C)C(=O)[O-] ZINC000062535304 641058559 /nfs/dbraw/zinc/05/85/59/641058559.db2.gz WKKQPEZRUGRSMP-SECBINFHSA-N 0 0 211.265 0.563 10 0 BCAERN CN[C@@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535992 641059646 /nfs/dbraw/zinc/05/96/46/641059646.db2.gz CEXPKFPMAHXYPI-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CN[C@H](CCn1cc(C)cn1)C(=O)OC ZINC000062535994 641060272 /nfs/dbraw/zinc/06/02/72/641060272.db2.gz CEXPKFPMAHXYPI-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)N1CCCCCC1 ZINC000062634775 641067037 /nfs/dbraw/zinc/06/70/37/641067037.db2.gz AUAYLBDGAIZMGB-VIFPVBQESA-N 0 0 226.276 0.840 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCc1cccnc1 ZINC000062630510 641067750 /nfs/dbraw/zinc/06/77/50/641067750.db2.gz RODRZKKWLVCYHS-SECBINFHSA-N 0 0 235.243 0.148 10 0 BCAERN Cc1cc(NC(=O)[C@@H]2COC(=O)N2C)no1 ZINC000062639275 641069892 /nfs/dbraw/zinc/06/98/92/641069892.db2.gz VJOFAZDCDTZNMF-LURJTMIESA-N 0 0 225.204 0.372 10 0 BCAERN CCn1ccnc(NC2CC(OC)C2)c1=O ZINC000230598305 641071622 /nfs/dbraw/zinc/07/16/22/641071622.db2.gz UQFAUEFELVTYIL-UHFFFAOYSA-N 0 0 223.276 0.853 10 0 BCAERN COC1CC(Nc2ncnc3nc[nH]c32)C1 ZINC000230600843 641071819 /nfs/dbraw/zinc/07/18/19/641071819.db2.gz RGMOTCNJHJDRNE-UHFFFAOYSA-N 0 0 219.248 0.942 10 0 BCAERN COC1CC(NC(=O)c2c[nH]c(C)cc2=O)C1 ZINC000230629907 641073621 /nfs/dbraw/zinc/07/36/21/641073621.db2.gz JJFXEXCFCAAGPW-UHFFFAOYSA-N 0 0 236.271 0.591 10 0 BCAERN [NH3+]CCn1ncc2cc(C(=O)[O-])ccc21 ZINC000075937348 641145758 /nfs/dbraw/zinc/14/57/58/641145758.db2.gz NHNMMTWVTAPSKV-UHFFFAOYSA-N 0 0 205.217 0.693 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](C)[C@H](C)O ZINC000346372763 641166823 /nfs/dbraw/zinc/16/68/23/641166823.db2.gz GYOVSMZYZZWGQF-XSPKLOCKSA-N 0 0 201.266 0.297 10 0 BCAERN C[C@H](O)C1CCN(CN2CCOC2=S)CC1 ZINC000173357480 641173747 /nfs/dbraw/zinc/17/37/47/641173747.db2.gz IPPIBVMZFRIEAX-VIFPVBQESA-N 0 0 244.360 0.654 10 0 BCAERN Nc1cc(-c2cnn3ccncc23)[nH]n1 ZINC000231903209 641217899 /nfs/dbraw/zinc/21/78/99/641217899.db2.gz UEPFZKOITNCCNT-UHFFFAOYSA-N 0 0 200.205 0.702 10 0 BCAERN CCCn1cc(NC(=O)[C@@H](C)NC(N)=O)cn1 ZINC000174266288 641260612 /nfs/dbraw/zinc/26/06/12/641260612.db2.gz XUBOILBPMIFWJM-SSDOTTSWSA-N 0 0 239.279 0.288 10 0 BCAERN CCCCSCC(=O)N1CCO[C@H](CO)C1 ZINC000088093279 641313412 /nfs/dbraw/zinc/31/34/12/641313412.db2.gz TYALVMSIQOAVEN-JTQLQIEISA-N 0 0 247.360 0.739 10 0 BCAERN CC(C)(C)C(=O)CCN1CCO[C@@H](CO)C1 ZINC000088094754 641313434 /nfs/dbraw/zinc/31/34/34/641313434.db2.gz BZEVFUJIVXMDIA-SNVBAGLBSA-N 0 0 229.320 0.685 10 0 BCAERN CC[C@H](O)c1cn(Cc2csc(N)n2)nn1 ZINC000675074246 641324517 /nfs/dbraw/zinc/32/45/17/641324517.db2.gz ZAGFJYJRSHNEMU-QMMMGPOBSA-N 0 0 239.304 0.809 10 0 BCAERN C[NH2+][C@H](Cn1cc(C(C)C)cn1)C(=O)[O-] ZINC000402122018 641379998 /nfs/dbraw/zinc/37/99/98/641379998.db2.gz LKESHHUZQVLTAR-SECBINFHSA-N 0 0 211.265 0.679 10 0 BCAERN CC(=O)c1cccc(NC(=O)[C@@H](N)CC(N)=O)c1 ZINC000040858408 641536427 /nfs/dbraw/zinc/53/64/27/641536427.db2.gz NSIIJJGIMAYJCB-JTQLQIEISA-N 0 0 249.270 0.030 10 0 BCAERN Cc1nc(C)n(-c2c(C=O)c(C)nn2C)n1 ZINC000041062842 641540203 /nfs/dbraw/zinc/54/02/03/641540203.db2.gz CRPZKUHEXWELTE-UHFFFAOYSA-N 0 0 219.248 0.739 10 0 BCAERN COC(=O)C1(C(=O)O[C@@H](C)[C@H]2CCOC2)CC1 ZINC000156095396 641592339 /nfs/dbraw/zinc/59/23/39/641592339.db2.gz IPMIDYRWGSSSGG-IUCAKERBSA-N 0 0 242.271 0.908 10 0 BCAERN CCN[C@@](C)(CCn1cncn1)C(=O)OC ZINC000045435885 641612832 /nfs/dbraw/zinc/61/28/32/641612832.db2.gz PVBVUSMHBNLABY-JTQLQIEISA-N 0 0 226.280 0.209 10 0 BCAERN CCN[C@](C)(CCn1cncn1)C(=O)OC ZINC000045435887 641612933 /nfs/dbraw/zinc/61/29/33/641612933.db2.gz PVBVUSMHBNLABY-SNVBAGLBSA-N 0 0 226.280 0.209 10 0 BCAERN O=C(OCC(F)(F)C(F)F)[C@@H]1CNC(=O)C1 ZINC000157508118 641620183 /nfs/dbraw/zinc/62/01/83/641620183.db2.gz NQZHWAJQXWVFIB-BYPYZUCNSA-N 0 0 243.156 0.566 10 0 BCAERN C[C@H]1CN(C(=O)c2cnsn2)C[C@H](C)O1 ZINC000047607905 641655054 /nfs/dbraw/zinc/65/50/54/641655054.db2.gz XLWZXNKNLRSYIW-BQBZGAKWSA-N 0 0 227.289 0.788 10 0 BCAERN C[C@@H](C(=O)N1CCOC[C@@H]1CO)C1CC1 ZINC000159172146 641669971 /nfs/dbraw/zinc/66/99/71/641669971.db2.gz IUPGYTQQNVZZCN-SCZZXKLOSA-N 0 0 213.277 0.252 10 0 BCAERN C[C@@H](NC(=O)c1cnsn1)[C@H]1CCCO1 ZINC000047828473 641663667 /nfs/dbraw/zinc/66/36/67/641663667.db2.gz CAUAUSYGMAUFQP-HTRCEHHLSA-N 0 0 227.289 0.835 10 0 BCAERN Cc1nc(Cl)cc(N2CCOC[C@H]2CO)n1 ZINC000159132674 641667071 /nfs/dbraw/zinc/66/70/71/641667071.db2.gz MDLTWKOJXFUELX-MRVPVSSYSA-N 0 0 243.694 0.636 10 0 BCAERN CCC[C@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159154034 641667653 /nfs/dbraw/zinc/66/76/53/641667653.db2.gz FSMMAFCCDASPJD-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN O=C(Cc1ccsc1)N1CCOC[C@@H]1CO ZINC000159142669 641668070 /nfs/dbraw/zinc/66/80/70/641668070.db2.gz NLHZSZHQBTWLBB-JTQLQIEISA-N 0 0 241.312 0.510 10 0 BCAERN CCC[C@H](C)C(=O)N1CCOC[C@@H]1CO ZINC000159153836 641668200 /nfs/dbraw/zinc/66/82/00/641668200.db2.gz FSMMAFCCDASPJD-UWVGGRQHSA-N 0 0 215.293 0.642 10 0 BCAERN O=C([C@H]1CCCS1)N1CCOC[C@H]1CO ZINC000159165110 641669829 /nfs/dbraw/zinc/66/98/29/641669829.db2.gz WUTYRZPJZILPDF-RKDXNWHRSA-N 0 0 231.317 0.102 10 0 BCAERN Cc1cscc1C(=O)N1CCOC[C@H]1CO ZINC000159160460 641670745 /nfs/dbraw/zinc/67/07/45/641670745.db2.gz GHPXNUJHBVVIOH-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN COC[C@H](C)C(=O)O[C@H]1CCO[C@@H]1C ZINC000187743554 641722812 /nfs/dbraw/zinc/72/28/12/641722812.db2.gz CLGAJBYPLZSTPX-YIZRAAEISA-N 0 0 202.250 0.990 10 0 BCAERN CNC(=O)[C@H](NC(=O)/C=C/c1ccc[nH]1)C(C)C ZINC000188588030 641762675 /nfs/dbraw/zinc/76/26/75/641762675.db2.gz UDTNVHVQCRVZND-NNNHXZLVSA-N 0 0 249.314 0.915 10 0 BCAERN CCC[C@@H](C(=O)[N-]OC[C@@H]1CCOC1)[NH+](C)C ZINC000189255889 641797486 /nfs/dbraw/zinc/79/74/86/641797486.db2.gz BYTWJPGUVTTYEV-MNOVXSKESA-N 0 0 244.335 0.801 10 0 BCAERN COC(=O)N[C@@H](C(=O)N1CCCCO1)C(C)C ZINC000189571022 641812769 /nfs/dbraw/zinc/81/27/69/641812769.db2.gz VVHCGQPMQUBSRE-SECBINFHSA-N 0 0 244.291 0.921 10 0 BCAERN C[C@H]1COC[C@H](C)N1CCS(C)(=O)=O ZINC000077365986 641850338 /nfs/dbraw/zinc/85/03/38/641850338.db2.gz VXIZPIAZOAUNSS-IUCAKERBSA-N 0 0 221.322 0.140 10 0 BCAERN CCOCCONC(=O)[C@H]1CCCO[C@H]1C ZINC000190379522 641862180 /nfs/dbraw/zinc/86/21/80/641862180.db2.gz YXDQHKFOEKYGBX-UWVGGRQHSA-N 0 0 231.292 0.886 10 0 BCAERN CO[C@H](C)CCOC(=O)[C@H]1CNC(=O)C1 ZINC000174821137 641872763 /nfs/dbraw/zinc/87/27/63/641872763.db2.gz HGZLGQXRLLJKCX-HTQZYQBOSA-N 0 0 215.249 0.091 10 0 BCAERN CO[C@@H](C)CCOC(=O)[C@@H]1CNC(=O)C1 ZINC000174821144 641872801 /nfs/dbraw/zinc/87/28/01/641872801.db2.gz HGZLGQXRLLJKCX-YUMQZZPRSA-N 0 0 215.249 0.091 10 0 BCAERN CCn1cc(OC(=O)[C@H]2C[C@@H]2C(=O)OC)cn1 ZINC000192024482 641956607 /nfs/dbraw/zinc/95/66/07/641956607.db2.gz BDLUBTQQBIZAMP-IUCAKERBSA-N 0 0 238.243 0.618 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@@H]1CCCO[C@H]1C ZINC000192105208 641961961 /nfs/dbraw/zinc/96/19/61/641961961.db2.gz GWGYHWQNJWEYHX-VHSXEESVSA-N 0 0 243.303 0.869 10 0 BCAERN COC(=O)COC(=O)[C@H]1CCCO[C@@H]1C ZINC000192105512 641962074 /nfs/dbraw/zinc/96/20/74/641962074.db2.gz MMCGGHARXMXCBP-SFYZADRCSA-N 0 0 216.233 0.518 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)OC[C@@H]1CCC(=O)N1 ZINC000192106109 641962385 /nfs/dbraw/zinc/96/23/85/641962385.db2.gz RRRBLUIHNURLKS-LPEHRKFASA-N 0 0 241.287 0.623 10 0 BCAERN COC(=O)COC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192105502 641962437 /nfs/dbraw/zinc/96/24/37/641962437.db2.gz MMCGGHARXMXCBP-HTQZYQBOSA-N 0 0 216.233 0.518 10 0 BCAERN O=C(OCC[C@H]1CCCO1)[C@@H]1CNC(=O)C1 ZINC000177922873 642329748 /nfs/dbraw/zinc/32/97/48/642329748.db2.gz NSZZEQLTPZSJNI-DTWKUNHWSA-N 0 0 227.260 0.235 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc2c(c1)OCCO2 ZINC000069273050 642390895 /nfs/dbraw/zinc/39/08/95/642390895.db2.gz AQEWMHVQDVFJLS-UWVGGRQHSA-N 0 0 249.266 0.845 10 0 BCAERN COc1c(C)cnc(CS(N)(=O)=O)c1C ZINC000036948440 642428382 /nfs/dbraw/zinc/42/83/82/642428382.db2.gz VHGKHJCSZDUYIQ-UHFFFAOYSA-N 0 0 230.289 0.496 10 0 BCAERN Nc1ccc(=O)n(CCn2ccnc2)c1 ZINC000037065318 642432165 /nfs/dbraw/zinc/43/21/65/642432165.db2.gz CWZIMTBSFHYBLK-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN C[C@H](OC(=O)[C@@H]1CNC(=O)C1)[C@@H]1CCOC1 ZINC000247332329 642445413 /nfs/dbraw/zinc/44/54/13/642445413.db2.gz YSQJYDZMPZPJEG-YIZRAAEISA-N 0 0 227.260 0.091 10 0 BCAERN CCOC(=O)CNC(=O)[C@H]1CCO[C@H]1CC ZINC000233673063 642683964 /nfs/dbraw/zinc/68/39/64/642683964.db2.gz CALSALRZQXLUHH-IUCAKERBSA-N 0 0 229.276 0.481 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCC(O)CC1 ZINC000233932153 642709164 /nfs/dbraw/zinc/70/91/64/642709164.db2.gz DOBZZYFFNIDUSR-QWRGUYRKSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC[C@@](C)(O)C1 ZINC000233935560 642709485 /nfs/dbraw/zinc/70/94/85/642709485.db2.gz VCKZRIZPRRJVGA-JBLDHEPKSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCC(=O)OC ZINC000233937872 642709590 /nfs/dbraw/zinc/70/95/90/642709590.db2.gz NZHJXXKWGOPKRO-YUMQZZPRSA-N 0 0 215.249 0.091 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)CO ZINC000233929090 642709689 /nfs/dbraw/zinc/70/96/89/642709689.db2.gz BVJXVPRIRUZMRE-GUBZILKMSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CC(O)(CC)C1 ZINC000233931716 642710393 /nfs/dbraw/zinc/71/03/93/642710393.db2.gz CENGUEDCMPCONF-UWVGGRQHSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](C)O ZINC000233940056 642710673 /nfs/dbraw/zinc/71/06/73/642710673.db2.gz IGVJJVUSSIYGQV-VGMNWLOBSA-N 0 0 201.266 0.299 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](CO)C(C)C ZINC000233944285 642712869 /nfs/dbraw/zinc/71/28/69/642712869.db2.gz IGWGLWYKFCSRKR-AXFHLTTASA-N 0 0 229.320 0.935 10 0 BCAERN CC[NH2+][C@](Cn1cccn1)(C(=O)[O-])C1CC1 ZINC000068943126 642811883 /nfs/dbraw/zinc/81/18/83/642811883.db2.gz WXEJNCMIVXEAHQ-NSHDSACASA-N 0 0 223.276 0.726 10 0 BCAERN COC(=O)[C@](N)(Cn1cc(Cl)cn1)C1CC1 ZINC000068943216 642812650 /nfs/dbraw/zinc/81/26/50/642812650.db2.gz AYCNOMLAEPEZNY-JTQLQIEISA-N 0 0 243.694 0.817 10 0 BCAERN COC[C@@H](C)C(=O)NN=c1cccc[nH]1 ZINC000181232443 642852487 /nfs/dbraw/zinc/85/24/87/642852487.db2.gz DVNYSAYWPGNNCK-MRVPVSSYSA-N 0 0 209.249 0.807 10 0 BCAERN CC[C@@H](CO)NC(=O)[C@H](NC(=O)OC)C(C)C ZINC000181321232 642861076 /nfs/dbraw/zinc/86/10/76/642861076.db2.gz RUEZEYNIIHKMJQ-DTWKUNHWSA-N 0 0 246.307 0.254 10 0 BCAERN CCCc1nccn1C[C@@](C)(N)C(=O)OC ZINC000069964574 642945143 /nfs/dbraw/zinc/94/51/43/642945143.db2.gz UOZCEQDGSXRFSS-LLVKDONJSA-N 0 0 225.292 0.726 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccc(F)nc1 ZINC000070084105 642970278 /nfs/dbraw/zinc/97/02/78/642970278.db2.gz UHIPACRMBPEYTM-MRVPVSSYSA-N 0 0 237.234 0.229 10 0 BCAERN Cc1ccn(C[C@@](C)([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686316 643058882 /nfs/dbraw/zinc/05/88/82/643058882.db2.gz WCYGPUSNVGAYHY-LLVKDONJSA-N 0 0 223.276 0.787 10 0 BCAERN CCOC(=O)[C@](C)(Cn1nccc1C)NC ZINC000070687022 643060779 /nfs/dbraw/zinc/06/07/79/643060779.db2.gz OCSOCVJDKPTIOZ-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN CN[C@H](CCn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704355 643061523 /nfs/dbraw/zinc/06/15/23/643061523.db2.gz WVWKPKFQTJUHOS-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN CCOC(=O)[C@H](Cn1ncc(Cl)c1C)NC ZINC000070704417 643062541 /nfs/dbraw/zinc/06/25/41/643062541.db2.gz CDRRSSPETSOGQP-VIFPVBQESA-N 0 0 245.710 0.996 10 0 BCAERN CCN[C@H](Cn1ncc(Cl)c1C)C(=O)OC ZINC000070704428 643062890 /nfs/dbraw/zinc/06/28/90/643062890.db2.gz YBRZVLUYKPQIBS-SECBINFHSA-N 0 0 245.710 0.996 10 0 BCAERN CCCc1cc2[nH]c(=O)c(C)c(N)n2n1 ZINC000711928572 643080882 /nfs/dbraw/zinc/08/08/82/643080882.db2.gz OPMHCUSOJSOHJY-UHFFFAOYSA-N 0 0 206.249 0.866 10 0 BCAERN CN(C[C@@H]1CC[N@H+](C)C1)C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000071188655 643105520 /nfs/dbraw/zinc/10/55/20/643105520.db2.gz BJXYFOQVKRVTOR-BBBLOLIVSA-N 0 0 240.303 0.117 10 0 BCAERN O=Cc1cnc(N2CCN3CCCC[C@H]3C2)nc1 ZINC000252811745 643120628 /nfs/dbraw/zinc/12/06/28/643120628.db2.gz GYTCDTHWGVWSBZ-LBPRGKRZSA-N 0 0 246.314 0.964 10 0 BCAERN COC(=O)CC[C@H](N)c1nc(N2CCC2)no1 ZINC000757121962 643238365 /nfs/dbraw/zinc/23/83/65/643238365.db2.gz SBYWXEJDFLRSBN-ZETCQYMHSA-N 0 0 240.263 0.233 10 0 BCAERN O=c1[n-]c(C2C[NH2+]C2)ncc1Br ZINC000757121895 643238632 /nfs/dbraw/zinc/23/86/32/643238632.db2.gz LVKRSYFBSHGKCB-UHFFFAOYSA-N 0 0 230.065 0.632 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000036373812 643255699 /nfs/dbraw/zinc/25/56/99/643255699.db2.gz DRBVUSUGMQAMIV-YUMQZZPRSA-N 0 0 244.291 0.716 10 0 BCAERN CCC[C@H]([NH2+]CC(=O)NCC1CCC1)C(=O)[O-] ZINC000185029026 643259387 /nfs/dbraw/zinc/25/93/87/643259387.db2.gz MSSBGONLIREGIH-JTQLQIEISA-N 0 0 242.319 0.746 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(F)nc1 ZINC000306836300 643259959 /nfs/dbraw/zinc/25/99/59/643259959.db2.gz UIOKDJOKMPGURX-RNFRBKRXSA-N 0 0 212.224 0.720 10 0 BCAERN O=C(N1CCCCC1)N1CCNC(=O)CC1 ZINC000082261490 643285684 /nfs/dbraw/zinc/28/56/84/643285684.db2.gz PSYHTYSXUMJNID-UHFFFAOYSA-N 0 0 225.292 0.414 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+][C@H](c2cncnc2)C1 ZINC000082378097 643304502 /nfs/dbraw/zinc/30/45/02/643304502.db2.gz WQDPTMYVSFZVRI-APPZFPTMSA-N 0 0 207.233 0.602 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+][C@@H](c2cncnc2)C1 ZINC000082378100 643305003 /nfs/dbraw/zinc/30/50/03/643305003.db2.gz WQDPTMYVSFZVRI-IONNQARKSA-N 0 0 207.233 0.602 10 0 BCAERN O=C(N1CCCCC1)N1CCCNC(=O)C1 ZINC000082382903 643308227 /nfs/dbraw/zinc/30/82/27/643308227.db2.gz HWFFDODNQDIAMJ-UHFFFAOYSA-N 0 0 225.292 0.414 10 0 BCAERN CC[C@H](CO)NC(=O)[C@H]1CCO[C@H]1CC ZINC000234033991 643310190 /nfs/dbraw/zinc/31/01/90/643310190.db2.gz QSMWSHOOMVYREF-UTLUCORTSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@H](CO)NC(=O)[C@@H]1CCO[C@@H]1CC ZINC000234032739 643310759 /nfs/dbraw/zinc/31/07/59/643310759.db2.gz QSMWSHOOMVYREF-OPRDCNLKSA-N 0 0 215.293 0.689 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccc(N)cc1F ZINC000757154472 643346026 /nfs/dbraw/zinc/34/60/26/643346026.db2.gz YHONJXYNNVZBMN-SECBINFHSA-N 0 0 209.224 0.472 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)c1cc(N)cs1 ZINC000757155111 643346901 /nfs/dbraw/zinc/34/69/01/643346901.db2.gz CZMIWZJVPKMEJU-ZCFIWIBFSA-N 0 0 225.273 0.030 10 0 BCAERN CCCNC(=O)CN1CCC[C@H](C(C)=O)C1 ZINC000082644675 643359668 /nfs/dbraw/zinc/35/96/68/643359668.db2.gz SEMGEXMXSBUODK-NSHDSACASA-N 0 0 226.320 0.814 10 0 BCAERN Cc1nc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])cs1 ZINC000757191217 643363238 /nfs/dbraw/zinc/36/32/38/643363238.db2.gz SCBPSFHBSSEYJD-RQJHMYQMSA-N 0 0 212.274 0.839 10 0 BCAERN Cc1nn(C2CCS(=O)(=O)CC2)cc1C=O ZINC000757196380 643366272 /nfs/dbraw/zinc/36/62/72/643366272.db2.gz SEXLIJSZRRAOJH-UHFFFAOYSA-N 0 0 242.300 0.754 10 0 BCAERN Cn1cc([C@@H]2CCC[NH2+][C@@H]2C(=O)[O-])cn1 ZINC000757230993 643372263 /nfs/dbraw/zinc/37/22/63/643372263.db2.gz GGSGGXVNWQDKFC-IUCAKERBSA-N 0 0 209.249 0.340 10 0 BCAERN CCC[C@@H]([NH2+]CCOCCOC)C(=O)[O-] ZINC000070028165 643382010 /nfs/dbraw/zinc/38/20/10/643382010.db2.gz PTFQSHTZSFKCPF-SECBINFHSA-N 0 0 219.281 0.492 10 0 BCAERN CN[C@](C)(C[C@@H](C)n1cncn1)C(=O)OC ZINC000082800462 643383009 /nfs/dbraw/zinc/38/30/09/643383009.db2.gz NZUHQWPNQLZNCS-PSASIEDQSA-N 0 0 226.280 0.380 10 0 BCAERN O=C1OCC[C@@H]1N1CCC[C@H](n2cncn2)C1 ZINC000247230261 643409203 /nfs/dbraw/zinc/40/92/03/643409203.db2.gz RHYWHRZJRMQYJV-UWVGGRQHSA-N 0 0 236.275 0.231 10 0 BCAERN C[C@H]1[C@H](O)CCCN1Cc1cnsn1 ZINC000307122951 643411070 /nfs/dbraw/zinc/41/10/70/643411070.db2.gz NBJUSYIJXIEKBQ-IONNQARKSA-N 0 0 213.306 0.883 10 0 BCAERN CSCCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000186025259 643426181 /nfs/dbraw/zinc/42/61/81/643426181.db2.gz XEPZZJSHBZCOAI-ZETCQYMHSA-N 0 0 217.290 0.419 10 0 BCAERN Cc1ncn(C[C@@]([NH3+])(C(=O)[O-])C2CC2)c1C ZINC000068943280 643433290 /nfs/dbraw/zinc/43/32/90/643433290.db2.gz JNBPKFDSCSSFCL-NSHDSACASA-N 0 0 223.276 0.692 10 0 BCAERN Cc1nc(C)n(C[C@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000068943256 643433415 /nfs/dbraw/zinc/43/34/15/643433415.db2.gz FQQZMSSMIFIMAM-SNVBAGLBSA-N 0 0 224.264 0.087 10 0 BCAERN C[NH2+][C@H](Cn1cc(C(F)(F)F)cn1)C(=O)[O-] ZINC000070019379 643452127 /nfs/dbraw/zinc/45/21/27/643452127.db2.gz ZKHXYQLQMBHUPG-ZCFIWIBFSA-N 0 0 237.181 0.575 10 0 BCAERN CCCN[C@H](Cn1nccc1C)C(=O)OC ZINC000070686817 643466514 /nfs/dbraw/zinc/46/65/14/643466514.db2.gz LEPMHBPGJHVJGV-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC1(CO)CC1 ZINC000234133787 643504706 /nfs/dbraw/zinc/50/47/06/643504706.db2.gz JFEPHNODJNSDCB-RKDXNWHRSA-N 0 0 213.277 0.443 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC(C)(C)CO ZINC000234134490 643508283 /nfs/dbraw/zinc/50/82/83/643508283.db2.gz YTJYTHNBBXNNGU-NXEZZACHSA-N 0 0 229.320 0.936 10 0 BCAERN Cc1cc(=O)c(-c2cc(N)n(C)n2)c[nH]1 ZINC000235899055 643531639 /nfs/dbraw/zinc/53/16/39/643531639.db2.gz FQYUJUGYLLAPFC-UHFFFAOYSA-N 0 0 204.233 0.666 10 0 BCAERN C[C@@H](NC(=O)COc1ccccc1)[C@H](C)O ZINC000346387235 643558545 /nfs/dbraw/zinc/55/85/45/643558545.db2.gz GNEJGSTXBSVVAM-ZJUUUORDSA-N 0 0 223.272 0.951 10 0 BCAERN C[C@@H](NC(=O)[C@@]1(C)CCOC1)[C@H](C)O ZINC000346417081 643559660 /nfs/dbraw/zinc/55/96/60/643559660.db2.gz SYFAYOCXQAFQLZ-WEDXCCLWSA-N 0 0 201.266 0.299 10 0 BCAERN CC(=O)c1c[nH]c(C(=O)N[C@H](C)[C@H](C)O)c1 ZINC000346405717 643559779 /nfs/dbraw/zinc/55/97/79/643559779.db2.gz YIEZTBSVPRMNRW-RQJHMYQMSA-N 0 0 224.260 0.716 10 0 BCAERN CC(C)(C)C[C@@H](CO)NC(=O)N1CCOCC1 ZINC000305228141 643604532 /nfs/dbraw/zinc/60/45/32/643604532.db2.gz WTMQXTZNVJCKQI-JTQLQIEISA-N 0 0 244.335 0.825 10 0 BCAERN CN[C@]1(C(=O)OC)CC[C@H](n2ccnc2)C1 ZINC000086626601 643637332 /nfs/dbraw/zinc/63/73/32/643637332.db2.gz BKPJMMHYIOMECS-GXSJLCMTSA-N 0 0 223.276 0.739 10 0 BCAERN NS(=O)(=O)Cc1cc(C(F)F)on1 ZINC000721562967 643648772 /nfs/dbraw/zinc/64/87/72/643648772.db2.gz LJAQLJHSYULRLC-UHFFFAOYSA-N 0 0 212.177 0.401 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)[C@@H]1CSC(=O)N1 ZINC000084226712 643653086 /nfs/dbraw/zinc/65/30/86/643653086.db2.gz VKCHGIUSBZQSPK-GJMOJQLCSA-N 0 0 244.316 0.089 10 0 BCAERN Nc1nc2n(n1)[C@@H]([C@@H]1CCCO1)CCN2 ZINC000236400295 643664836 /nfs/dbraw/zinc/66/48/36/643664836.db2.gz XAGYKOJLUAUBDZ-RQJHMYQMSA-N 0 0 209.253 0.396 10 0 BCAERN Nc1nc2n(n1)[C@@H](c1cccnc1)CCN2 ZINC000236400448 643665004 /nfs/dbraw/zinc/66/50/04/643665004.db2.gz OTTDGBZTWDQSSE-MRVPVSSYSA-N 0 0 216.248 0.660 10 0 BCAERN O=C(NC[C@@H]1CCC[C@H]1O)N1CCOCC1 ZINC000085696632 643769556 /nfs/dbraw/zinc/76/95/56/643769556.db2.gz WSNULNWDMZDMSR-VHSXEESVSA-N 0 0 228.292 0.189 10 0 BCAERN CCOC(=O)NCCC(=O)N[C@@H]1C[C@@H]1C ZINC000075520952 643814245 /nfs/dbraw/zinc/81/42/45/643814245.db2.gz JANRUKRTDLFSHM-JGVFFNPUSA-N 0 0 214.265 0.647 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CSC(=O)N1)[C@H]1CCCO1 ZINC000155033467 644045994 /nfs/dbraw/zinc/04/59/94/644045994.db2.gz GQYYATFELWDGKW-BIIVOSGPSA-N 0 0 244.316 0.495 10 0 BCAERN Nc1cnc(OCCO)c(Br)c1 ZINC000086481766 644140481 /nfs/dbraw/zinc/14/04/81/644140481.db2.gz FVYSATMCKKDKGU-UHFFFAOYSA-N 0 0 233.065 0.797 10 0 BCAERN CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2cncn2)C1 ZINC000086626842 644156189 /nfs/dbraw/zinc/15/61/89/644156189.db2.gz KEWGECZLYSHPAB-SCZZXKLOSA-N 0 0 224.264 0.436 10 0 BCAERN CN[C@]1(C(=O)OC)CC[C@@H](n2cccn2)C1 ZINC000086626773 644156627 /nfs/dbraw/zinc/15/66/27/644156627.db2.gz UUDOBFFVNZVWHR-MWLCHTKSSA-N 0 0 223.276 0.739 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2ccnc2C)C1 ZINC000086626656 644156777 /nfs/dbraw/zinc/15/67/77/644156777.db2.gz CNFNKMAONFAPTB-GXSJLCMTSA-N 0 0 223.276 0.959 10 0 BCAERN CCCC(=O)NCC(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000079177904 644158958 /nfs/dbraw/zinc/15/89/58/644158958.db2.gz GOCVWOZDTROWRI-NXEZZACHSA-N 0 0 243.303 0.871 10 0 BCAERN C[C@H](OC(=O)Cc1cnn(C)c1)[C@H]1CCOC1 ZINC000079177780 644159572 /nfs/dbraw/zinc/15/95/72/644159572.db2.gz NZPVLZAJUYRPIS-ONGXEEELSA-N 0 0 238.287 0.931 10 0 BCAERN CN(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C1CC1 ZINC000192563270 644165860 /nfs/dbraw/zinc/16/58/60/644165860.db2.gz BTEYZTIUDZUUSM-QWRGUYRKSA-N 0 0 234.299 0.989 10 0 BCAERN CCCCOC(=O)CN1CCO[C@@H](CO)C1 ZINC000086841563 644186174 /nfs/dbraw/zinc/18/61/74/644186174.db2.gz VSHSFXQVSJAQDD-SNVBAGLBSA-N 0 0 231.292 0.023 10 0 BCAERN Cc1cc(COC(=O)[C@@H]2CNC(=O)C2)ns1 ZINC000193538384 644251979 /nfs/dbraw/zinc/25/19/79/644251979.db2.gz PXPIMGMXOXWHHS-ZETCQYMHSA-N 0 0 240.284 0.631 10 0 BCAERN O=C([O-])[C@@H]1C[C@@H](C2CCOCC2)CC[NH2+]1 ZINC000074141829 644264790 /nfs/dbraw/zinc/26/47/90/644264790.db2.gz VJNGIAOOOGSLKH-UWVGGRQHSA-N 0 0 213.277 0.866 10 0 BCAERN O=C(OCc1cccnc1)[C@H]1CNC(=O)C1 ZINC000194762550 644344776 /nfs/dbraw/zinc/34/47/76/644344776.db2.gz KEHDTNUTSHFTHD-SECBINFHSA-N 0 0 220.228 0.261 10 0 BCAERN O=C(OC[C@@H]1CCCCO1)[C@@H]1CNC(=O)C1 ZINC000194764477 644346012 /nfs/dbraw/zinc/34/60/12/644346012.db2.gz HOYKGHPXPXZWDS-IUCAKERBSA-N 0 0 227.260 0.235 10 0 BCAERN CC(=O)N1CSC[C@H]1C(=O)N[C@H](C)C1CC1 ZINC000194792307 644347424 /nfs/dbraw/zinc/34/74/24/644347424.db2.gz MHMIOUQQDONDFW-XCBNKYQSSA-N 0 0 242.344 0.823 10 0 BCAERN NC(=O)CCNC(=O)N[C@@H]1COc2ccccc21 ZINC000195195601 644367162 /nfs/dbraw/zinc/36/71/62/644367162.db2.gz NRNVEBLEDDYVBH-SECBINFHSA-N 0 0 249.270 0.295 10 0 BCAERN CO[C@H](C)CC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000195430452 644390764 /nfs/dbraw/zinc/39/07/64/644390764.db2.gz XXCRSWHUNGTEMQ-NXEZZACHSA-N 0 0 242.319 0.491 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)C[C@@H](C)OC ZINC000195439591 644390987 /nfs/dbraw/zinc/39/09/87/644390987.db2.gz HTOYIKALSCBJQR-ZJUUUORDSA-N 0 0 243.303 0.966 10 0 BCAERN O=C(C1CCCC1)N1CCOC[C@@H]1CO ZINC000085469457 644439754 /nfs/dbraw/zinc/43/97/54/644439754.db2.gz MWAOJDNGLLVCCE-JTQLQIEISA-N 0 0 213.277 0.396 10 0 BCAERN COC[C@H](C1CC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000087499691 644497582 /nfs/dbraw/zinc/49/75/82/644497582.db2.gz DOQXNSCPEHKRSE-NXEZZACHSA-N 0 0 213.277 0.960 10 0 BCAERN Nc1ncn(CCCOCC(F)(F)F)n1 ZINC000049312487 644535853 /nfs/dbraw/zinc/53/58/53/644535853.db2.gz HPCAQUNVJOWMIE-UHFFFAOYSA-N 0 0 224.186 0.829 10 0 BCAERN CC[C@H](NC(=O)[C@H]1CCCC[C@@H]1C[NH3+])C(=O)[O-] ZINC000089394301 644549108 /nfs/dbraw/zinc/54/91/08/644549108.db2.gz GWLFTQYDCPXIDS-UTLUCORTSA-N 0 0 242.319 0.731 10 0 BCAERN C[C@H]1CN([C@H]2CCOC2=O)CCS1 ZINC000246075784 644561397 /nfs/dbraw/zinc/56/13/97/644561397.db2.gz CSCUIVRSHMQOFB-YUMQZZPRSA-N 0 0 201.291 0.739 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N[C@H]1C[C@H]1C ZINC000246168952 644568312 /nfs/dbraw/zinc/56/83/12/644568312.db2.gz CGPDUKXGKMULAR-BWVDBABLSA-N 0 0 228.317 0.432 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N[C@@H]1C[C@@H]1C ZINC000246168969 644568589 /nfs/dbraw/zinc/56/85/89/644568589.db2.gz CGPDUKXGKMULAR-NBEYISGCSA-N 0 0 228.317 0.432 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H](C)[C@@H]1CCOC1 ZINC000247237685 644627942 /nfs/dbraw/zinc/62/79/42/644627942.db2.gz SPAZFBUQVLRPSG-JLIMGVALSA-N 0 0 242.271 0.764 10 0 BCAERN C[C@H](OC(=O)[C@H]1COCCO1)[C@H]1CCOC1 ZINC000247334646 644635109 /nfs/dbraw/zinc/63/51/09/644635109.db2.gz ZBGCYZZDDHGTRV-LPEHRKFASA-N 0 0 230.260 0.370 10 0 BCAERN O=C([O-])[C@@H]1C[N@H+](Cc2ncc[nH]2)C[C@H]1C1CC1 ZINC000092077936 644647066 /nfs/dbraw/zinc/64/70/66/644647066.db2.gz SKOAADVNJTYIBA-VHSXEESVSA-N 0 0 235.287 0.952 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)O[C@H]2CCS(=O)(=O)C2)O1 ZINC000248114514 644664905 /nfs/dbraw/zinc/66/49/05/644664905.db2.gz CQUKEVKMXJYGSH-VGMNWLOBSA-N 0 0 248.300 0.284 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NOC[C@H]1CCOC1 ZINC000248858954 644702614 /nfs/dbraw/zinc/70/26/14/644702614.db2.gz ACVFREAMCIJDOK-GARJFASQSA-N 0 0 243.303 0.886 10 0 BCAERN CCC(=O)CCN1CCS(=O)(=O)[C@@H](C)[C@H]1C ZINC000249021734 644708110 /nfs/dbraw/zinc/70/81/10/644708110.db2.gz KUZXBMBRUJDXCH-ZJUUUORDSA-N 0 0 247.360 0.863 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cccnc2)C[C@H]1C ZINC000094819030 644730404 /nfs/dbraw/zinc/73/04/04/644730404.db2.gz DNCCWFXHOHGSEH-KOLCDFICSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2c[nH]cn2)C[C@@H]1C ZINC000094819816 644730820 /nfs/dbraw/zinc/73/08/20/644730820.db2.gz LVEINCJRFBVGFA-JGVFFNPUSA-N 0 0 237.259 0.291 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)N(C)C)C[C@H]1C ZINC000094855493 644730963 /nfs/dbraw/zinc/73/09/63/644730963.db2.gz WHAMRUWYBZFADI-SFYZADRCSA-N 0 0 214.265 0.409 10 0 BCAERN COCCCC(=O)N1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094818919 644731170 /nfs/dbraw/zinc/73/11/70/644731170.db2.gz ZJLBMWNCZVTDQI-UWVGGRQHSA-N 0 0 243.303 0.681 10 0 BCAERN COC(=O)[C@H]1CN(Cc2nccn2C)C[C@H]1C ZINC000094996625 644734045 /nfs/dbraw/zinc/73/40/45/644734045.db2.gz WZJPGFZURQBKMP-ZJUUUORDSA-N 0 0 237.303 0.661 10 0 BCAERN CO[C@@H]1CCC[C@@H](OC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000249843853 644742328 /nfs/dbraw/zinc/74/23/28/644742328.db2.gz ZNRLBLRVHVZAJT-IVZWLZJFSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@@H](N)CC(N)=O)[C@H]1C ZINC000251773348 644821237 /nfs/dbraw/zinc/82/12/37/644821237.db2.gz KUFIVFNBSRPFFE-KATARQTJSA-N 0 0 241.335 0.130 10 0 BCAERN O=C(c1cccc(F)c1)N1CCOC[C@@H]1CO ZINC000096644828 644830831 /nfs/dbraw/zinc/83/08/31/644830831.db2.gz PMZVQIMRNSDCKR-NSHDSACASA-N 0 0 239.246 0.659 10 0 BCAERN C/C=C(/C)CN1CCNC(=O)[C@@H]1CC(=O)OC ZINC000096840031 644841798 /nfs/dbraw/zinc/84/17/98/644841798.db2.gz ILHFSAIMJYKPJV-FWAPLPHYSA-N 0 0 240.303 0.316 10 0 BCAERN C[C@H](NCC(F)(F)C(N)=O)C1CCC1 ZINC000757120755 644864177 /nfs/dbraw/zinc/86/41/77/644864177.db2.gz APOGYVMARMURMD-LURJTMIESA-N 0 0 206.236 0.885 10 0 BCAERN COC(=O)C(C)(C)CNC(=O)n1ccnc1 ZINC000304364219 644896661 /nfs/dbraw/zinc/89/66/61/644896661.db2.gz FBZOFSAMTNHFNY-UHFFFAOYSA-N 0 0 225.248 0.640 10 0 BCAERN C[S@](=O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000252942944 644925097 /nfs/dbraw/zinc/92/50/97/644925097.db2.gz KEPSPVYHKNNQRH-OFYUCFFLSA-N 0 0 229.345 0.917 10 0 BCAERN COc1nc(C)cc(N[C@@H](C)[C@@H](C)O)n1 ZINC000309083710 711588627 /nfs/dbraw/zinc/58/86/27/711588627.db2.gz UGDYXEMRRRKVET-JGVFFNPUSA-N 0 0 211.265 0.975 10 0 BCAERN C/C=C/C(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1 ZINC000725689904 711673777 /nfs/dbraw/zinc/67/37/77/711673777.db2.gz MSMWUYCCDULKIA-AHQHDXANSA-N 0 0 229.301 0.208 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000332747529 711712145 /nfs/dbraw/zinc/71/21/45/711712145.db2.gz BXNSZACTWUKVAB-JBDRJPRFSA-N 0 0 210.277 0.426 10 0 BCAERN CCc1nc(C)cc(N[C@H]2CNOC2)n1 ZINC000722496832 711759736 /nfs/dbraw/zinc/75/97/36/711759736.db2.gz WXLRBVLPNUQFAU-QMMMGPOBSA-N 0 0 208.265 0.663 10 0 BCAERN CNc1cc(N[C@H]2CCOC[C@@H]2O)ncn1 ZINC000707062276 712164770 /nfs/dbraw/zinc/16/47/70/712164770.db2.gz JOZQYVVOSJBZDT-YUMQZZPRSA-N 0 0 224.264 0.080 10 0 BCAERN CSC1CC(NC(=O)[C@H]2CCC(=O)NC2)C1 ZINC000707294741 712169021 /nfs/dbraw/zinc/16/90/21/712169021.db2.gz YEYRKTBBNYFHCV-UEJVZZJDSA-N 0 0 242.344 0.523 10 0 BCAERN CSC1CC(NC(=O)c2ccc(=O)[nH]n2)C1 ZINC000707294746 712169258 /nfs/dbraw/zinc/16/92/58/712169258.db2.gz YHPPMTHSHUKXRG-UHFFFAOYSA-N 0 0 239.300 0.806 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@@H]2CC[N@@H+](C)C2)C1 ZINC000707786627 712178653 /nfs/dbraw/zinc/17/86/53/712178653.db2.gz QGCIZGMNBMEZEL-VXGBXAGGSA-N 0 0 238.331 0.766 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cnsn2)C1 ZINC000707770758 712177343 /nfs/dbraw/zinc/17/73/43/712177343.db2.gz AJKYBNBKPDHTOL-QMMMGPOBSA-N 0 0 239.300 0.979 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708631347 712195829 /nfs/dbraw/zinc/19/58/29/712195829.db2.gz IWBYUMCNKXATER-NOOOWODRSA-N 0 0 241.331 0.888 10 0 BCAERN Cc1c(F)ncnc1N1CCO[C@@H](CO)C1 ZINC000710243638 712248665 /nfs/dbraw/zinc/24/86/65/712248665.db2.gz GGHLGOWPMPAZLU-MRVPVSSYSA-N 0 0 227.239 0.122 10 0 BCAERN Cc1c(F)ncnc1N1CCO[C@H](CO)C1 ZINC000710243641 712248766 /nfs/dbraw/zinc/24/87/66/712248766.db2.gz GGHLGOWPMPAZLU-QMMMGPOBSA-N 0 0 227.239 0.122 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1c(O)cccc1O ZINC000711062605 712277361 /nfs/dbraw/zinc/27/73/61/712277361.db2.gz PIDKUVGPKWQGJW-LURJTMIESA-N 0 0 238.243 0.044 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)OCCC(F)(F)F ZINC000711102929 712280580 /nfs/dbraw/zinc/28/05/80/712280580.db2.gz RUDPECNBUVUNOO-RXMQYKEDSA-N 0 0 242.197 0.881 10 0 BCAERN C[C@H](C(N)=O)N(C)CC(=O)c1cccn1C ZINC000711139752 712285391 /nfs/dbraw/zinc/28/53/91/712285391.db2.gz LNBOUCBHATYTEU-MRVPVSSYSA-N 0 0 223.276 0.013 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NC[C@@H]1C=CCC1 ZINC000711770099 712326567 /nfs/dbraw/zinc/32/65/67/712326567.db2.gz XZTGGUFJYMYEMF-HTQZYQBOSA-N 0 0 211.265 0.126 10 0 BCAERN CC[C@](C)(NC(=O)OC(C)C)C(N)=O ZINC000379499780 712386044 /nfs/dbraw/zinc/38/60/44/712386044.db2.gz HDPQQDGZPWTMDC-VIFPVBQESA-N 0 0 202.254 0.775 10 0 BCAERN CC(C)[C@H]([NH3+])C(C)(C)C(=O)N(C)[C@H](C)C(=O)[O-] ZINC000713009898 712450999 /nfs/dbraw/zinc/45/09/99/712450999.db2.gz QGVKVUSSASRSMF-BDAKNGLRSA-N 0 0 244.335 0.927 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@@H]1CCNC1=O ZINC000712941028 712450236 /nfs/dbraw/zinc/45/02/36/712450236.db2.gz PWYHAXUEKAPQQZ-LPEHRKFASA-N 0 0 222.288 0.427 10 0 BCAERN COCC1CC(NC(=O)c2cnn(C)c2N)C1 ZINC000713997444 712476962 /nfs/dbraw/zinc/47/69/62/712476962.db2.gz ODLTWQHEKRJUPR-UHFFFAOYSA-N 0 0 238.291 0.157 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1C[C@H](CO)[C@H](CO)C1 ZINC000714013033 712477566 /nfs/dbraw/zinc/47/75/66/712477566.db2.gz LLFHQFOFLCZYCF-NNYUYHANSA-N 0 0 241.331 0.482 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CCOC[C@H]1CO ZINC000716486442 712565748 /nfs/dbraw/zinc/56/57/48/712565748.db2.gz DWHDZEVLUIXYMF-GCHJQGSQSA-N 0 0 239.315 0.498 10 0 BCAERN CC[C@H](C[C@H](C)O)NC(=O)N1CCOCC1 ZINC000716854489 712578532 /nfs/dbraw/zinc/57/85/32/712578532.db2.gz IBLBBQMMEPEGFJ-VHSXEESVSA-N 0 0 230.308 0.578 10 0 BCAERN CC1(CNC(=O)n2ccnc2)OCCO1 ZINC000716935617 712597529 /nfs/dbraw/zinc/59/75/29/712597529.db2.gz PMHWHEGSDIVNNA-UHFFFAOYSA-N 0 0 211.221 0.204 10 0 BCAERN CCCCC[C@H](C)NC(=O)[C@@H](N)CC(N)=O ZINC000037482265 712648352 /nfs/dbraw/zinc/64/83/52/712648352.db2.gz GLGFQYUXJTVXJN-IUCAKERBSA-N 0 0 229.324 0.274 10 0 BCAERN C[C@H](O)[C@H](O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000717410924 712656577 /nfs/dbraw/zinc/65/65/77/712656577.db2.gz BJZRCEKJFOCCMO-UTINFBMNSA-N 0 0 215.293 0.281 10 0 BCAERN O=C(N[C@H](CO)C1CCC1)N1CCOCC1 ZINC000717687638 712664556 /nfs/dbraw/zinc/66/45/56/712664556.db2.gz GPZKGFFYPKEXRB-SNVBAGLBSA-N 0 0 228.292 0.189 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)C1 ZINC000718468695 712764130 /nfs/dbraw/zinc/76/41/30/712764130.db2.gz WVRTXMVQWAKUMQ-VLEAKVRGSA-N 0 0 227.304 0.498 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)[C@H]1CCCO1 ZINC000720608802 712858582 /nfs/dbraw/zinc/85/85/82/712858582.db2.gz DRJIPHPKSNNTKG-ZRUFSTJUSA-N 0 0 243.303 0.068 10 0 BCAERN C[C@@H](Nc1ccncc1F)c1cn(C)nn1 ZINC000720616846 712859068 /nfs/dbraw/zinc/85/90/68/712859068.db2.gz ZEIVIYYNNMIHAU-SSDOTTSWSA-N 0 0 221.239 0.944 10 0 BCAERN CCOc1cc(N[C@@H]2CNOC2)ncn1 ZINC000722500332 710714604 /nfs/dbraw/zinc/71/46/04/710714604.db2.gz VBGQXBWYDILEQR-SSDOTTSWSA-N 0 0 210.237 0.191 10 0 BCAERN c1cnc2c(c1)ccnc2N[C@H]1CNOC1 ZINC000722501596 710714611 /nfs/dbraw/zinc/71/46/11/710714611.db2.gz FPHPDADUJVVMAC-VIFPVBQESA-N 0 0 216.244 0.945 10 0 BCAERN C[C@H](NC(=O)C[C@H](N)C(F)F)[C@H]1CCCO1 ZINC000724771386 710746226 /nfs/dbraw/zinc/74/62/26/710746226.db2.gz KQBLRCFUWXGKRW-BIIVOSGPSA-N 0 0 236.262 0.653 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)c1cc(N)nn1C ZINC000725161417 710754200 /nfs/dbraw/zinc/75/42/00/710754200.db2.gz ZQBUYKRWFKXFNH-QMMMGPOBSA-N 0 0 238.291 0.253 10 0 BCAERN CC(C)[C@H](C)NC(=O)c1cc(N)n(C)n1 ZINC000725190725 710755700 /nfs/dbraw/zinc/75/57/00/710755700.db2.gz BFRDUXQHBVUEIW-ZETCQYMHSA-N 0 0 210.281 0.777 10 0 BCAERN Nc1ccc([C@H]2CCNc3nnnn32)cc1 ZINC000236394841 711493460 /nfs/dbraw/zinc/49/34/60/711493460.db2.gz VCEMXTHSKMJLLS-SECBINFHSA-N 0 0 216.248 0.660 10 0 BCAERN CN1C[C@@H](CNc2cc(F)ncn2)CC1=O ZINC000723363085 711509042 /nfs/dbraw/zinc/50/90/42/711509042.db2.gz MQRAYCDHULULGD-SSDOTTSWSA-N 0 0 224.239 0.506 10 0 BCAERN Cc1cn(C)nc1CN(C)[C@H](C)C(N)=O ZINC000723499021 711513584 /nfs/dbraw/zinc/51/35/84/711513584.db2.gz BKOPRXFGLOZXCH-MRVPVSSYSA-N 0 0 210.281 0.034 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2nn(C)cc2C)C1 ZINC000723997399 711552560 /nfs/dbraw/zinc/55/25/60/711552560.db2.gz ACXIKYBGFAUFSU-QWRGUYRKSA-N 0 0 239.319 0.310 10 0 BCAERN C[C@@H](NC(=O)c1ncoc1CN)[C@@H]1CCCO1 ZINC000721481109 711558509 /nfs/dbraw/zinc/55/85/09/711558509.db2.gz YMIVJKXOKOWQLA-SFYZADRCSA-N 0 0 239.275 0.431 10 0 BCAERN CCC[C@@H]([NH2+]CCO[C@H]1CCOC1)C(=O)[O-] ZINC000724930647 711630263 /nfs/dbraw/zinc/63/02/63/711630263.db2.gz LZNCLGKXJPXZLF-VHSXEESVSA-N 0 0 231.292 0.635 10 0 BCAERN CCC[C@H]([NH2+]CCO[C@@H]1CCOC1)C(=O)[O-] ZINC000724930648 711630393 /nfs/dbraw/zinc/63/03/93/711630393.db2.gz LZNCLGKXJPXZLF-ZJUUUORDSA-N 0 0 231.292 0.635 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)c1cc(N)n(C)n1 ZINC000725180628 711658971 /nfs/dbraw/zinc/65/89/71/711658971.db2.gz ZGDGDAUGWMQQIE-YUMQZZPRSA-N 0 0 222.292 0.921 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NN1CCOCC1 ZINC000191977283 711707654 /nfs/dbraw/zinc/70/76/54/711707654.db2.gz DQNIVYFLYWOTKI-NXEZZACHSA-N 0 0 228.292 0.165 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NN1CCOCC1 ZINC000191977293 711707800 /nfs/dbraw/zinc/70/78/00/711707800.db2.gz DQNIVYFLYWOTKI-ZJUUUORDSA-N 0 0 228.292 0.165 10 0 BCAERN COc1ncc(Cl)c(N[C@@H]2CNOC2)n1 ZINC000722497538 711759817 /nfs/dbraw/zinc/75/98/17/711759817.db2.gz AGIOASFLCXENCZ-RXMQYKEDSA-N 0 0 230.655 0.454 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(C)OCCO2)O1 ZINC000179204441 711796344 /nfs/dbraw/zinc/79/63/44/711796344.db2.gz XCYDNXNHILOQDK-BDAKNGLRSA-N 0 0 229.276 0.433 10 0 BCAERN COC[C@H](C)C(=O)NOCCSC ZINC000379401999 711801473 /nfs/dbraw/zinc/80/14/73/711801473.db2.gz MAEHZGVESKNFFI-ZETCQYMHSA-N 0 0 207.295 0.680 10 0 BCAERN C[C@@H](O)CCCNC(=O)N1CCOCC1 ZINC000227982873 711833230 /nfs/dbraw/zinc/83/32/30/711833230.db2.gz QTJSZBOHYTUJFD-SECBINFHSA-N 0 0 216.281 0.189 10 0 BCAERN C/C=C\C(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000228133850 711833675 /nfs/dbraw/zinc/83/36/75/711833675.db2.gz UPPLMCDJATXEJV-XTULLQBASA-N 0 0 210.277 0.642 10 0 BCAERN CC[C@@H](C)[C@@H](N)c1nc(N2CCOCC2)no1 ZINC000228187873 711833986 /nfs/dbraw/zinc/83/39/86/711833986.db2.gz OFWGHMMRGIPYFL-RKDXNWHRSA-N 0 0 240.307 0.952 10 0 BCAERN O=C([C@@H]1CC12CC2)N1CCOC[C@H]1CO ZINC000705137478 711898631 /nfs/dbraw/zinc/89/86/31/711898631.db2.gz CZCPAHZPWGZNIG-BDAKNGLRSA-N 0 0 211.261 0.006 10 0 BCAERN CCC(F)(F)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000706792876 711926057 /nfs/dbraw/zinc/92/60/57/711926057.db2.gz XKQJSPLFLWZSJC-BQBZGAKWSA-N 0 0 223.219 0.298 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1nccnc1Cl ZINC000707068695 711931728 /nfs/dbraw/zinc/93/17/28/711931728.db2.gz YIAQQRRUGAIXPF-NKWVEPMBSA-N 0 0 229.667 0.692 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CCOCC2)C[C@H]1CO ZINC000700388892 711991122 /nfs/dbraw/zinc/99/11/22/711991122.db2.gz GPKZZGJOAZPLHS-MNOVXSKESA-N 0 0 242.319 0.389 10 0 BCAERN CC1(O)CN(C(=O)[C@@H]2Cc3ccccc3CO2)C1 ZINC000700548651 711997144 /nfs/dbraw/zinc/99/71/44/711997144.db2.gz MBFMGIMSRIOFRY-LBPRGKRZSA-N 0 0 247.294 0.721 10 0 BCAERN CN(CCO)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700552058 711997328 /nfs/dbraw/zinc/99/73/28/711997328.db2.gz XAMYTVSDNRFSDL-LBPRGKRZSA-N 0 0 235.283 0.579 10 0 BCAERN C[C@H](O)CN(C)C(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547870 711997344 /nfs/dbraw/zinc/99/73/44/711997344.db2.gz AFTCJKXEMPDRAC-GWCFXTLKSA-N 0 0 249.310 0.967 10 0 BCAERN O=C([C@@H]1Cc2ccccc2CO1)N1CCOCC1 ZINC000700647040 712002069 /nfs/dbraw/zinc/00/20/69/712002069.db2.gz VQSIDRSSVZJAKG-ZDUSSCGKSA-N 0 0 247.294 0.987 10 0 BCAERN C[C@@H](O)CNC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700699789 712003543 /nfs/dbraw/zinc/00/35/43/712003543.db2.gz WOQSUAJTHIZLSI-BXKDBHETSA-N 0 0 235.283 0.625 10 0 BCAERN COC(=O)c1cn(Cc2cnoc2C)nn1 ZINC000700799901 712005714 /nfs/dbraw/zinc/00/57/14/712005714.db2.gz SVJINGZFPHHRNV-UHFFFAOYSA-N 0 0 222.204 0.409 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NC1CC(CO)C1 ZINC000705091421 712122431 /nfs/dbraw/zinc/12/24/31/712122431.db2.gz AEDWCTYCVKHTMR-JPPWEJMLSA-N 0 0 227.304 0.689 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1c1cc(F)ncn1 ZINC000706126297 712140362 /nfs/dbraw/zinc/14/03/62/712140362.db2.gz LEIOJWHOHYYVPQ-HTQZYQBOSA-N 0 0 211.240 0.965 10 0 BCAERN C[C@H](CO)N(C)Cc1cc(Cl)n(C)n1 ZINC000706169046 712141526 /nfs/dbraw/zinc/14/15/26/712141526.db2.gz UPFREFFOKLKJNW-SSDOTTSWSA-N 0 0 217.700 0.886 10 0 BCAERN Cn1nc(CN2CCO[C@H](CO)C2)cc1Cl ZINC000706172832 712141599 /nfs/dbraw/zinc/14/15/99/712141599.db2.gz CDJAFKJQZBMWIB-VIFPVBQESA-N 0 0 245.710 0.267 10 0 BCAERN O=C(/C=C/c1cccnc1)N[C@@H]1CCOC[C@@H]1O ZINC000706702178 712152461 /nfs/dbraw/zinc/15/24/61/712152461.db2.gz ZUYYIBVSXAGMCE-LXYZTQFVSA-N 0 0 248.282 0.361 10 0 BCAERN CC1(C)CC(C(=O)N[C@H]2CCOC[C@@H]2O)C1 ZINC000706733695 712153336 /nfs/dbraw/zinc/15/33/36/712153336.db2.gz DJMYEYNSHGBZBE-UWVGGRQHSA-N 0 0 227.304 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706744303 712154095 /nfs/dbraw/zinc/15/40/95/712154095.db2.gz ZFPDVRZOEYHQIR-VLEAKVRGSA-N 0 0 243.303 0.068 10 0 BCAERN O=C(N[C@H]1CCOC[C@@H]1O)OC1CCCC1 ZINC000706759275 712154557 /nfs/dbraw/zinc/15/45/57/712154557.db2.gz QZWMRDVAHNMAFB-UWVGGRQHSA-N 0 0 229.276 0.805 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1nccnc1Cl ZINC000707068697 712164644 /nfs/dbraw/zinc/16/46/44/712164644.db2.gz YIAQQRRUGAIXPF-RQJHMYQMSA-N 0 0 229.667 0.692 10 0 BCAERN Nc1nc(Cl)cc(N[C@H]2CCOC[C@H]2O)n1 ZINC000707073530 712164658 /nfs/dbraw/zinc/16/46/58/712164658.db2.gz KGGLYMBNMSYKFP-NTSWFWBYSA-N 0 0 244.682 0.274 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1cncc(Cl)n1 ZINC000707067005 712164697 /nfs/dbraw/zinc/16/46/97/712164697.db2.gz CHNNRODXZOAOLJ-NKWVEPMBSA-N 0 0 229.667 0.692 10 0 BCAERN O=C([C@@H]1CCCC12CC2)N1CCOC[C@@H]1CO ZINC000707100583 712164750 /nfs/dbraw/zinc/16/47/50/712164750.db2.gz LHCFVNUKUZXDCX-QWRGUYRKSA-N 0 0 239.315 0.786 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC000707751242 712176664 /nfs/dbraw/zinc/17/66/64/712176664.db2.gz OYIRLUGOLQLSNC-NNYUYHANSA-N 0 0 237.299 0.706 10 0 BCAERN C/C=C/C(=O)N(C)C[C@@H]1CN(C)CCO1 ZINC000707830959 712179059 /nfs/dbraw/zinc/17/90/59/712179059.db2.gz LRUCIOIWQNBBKE-YEZKRMTDSA-N 0 0 212.293 0.352 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@H]2CC[N@@H+](C)C2)C1 ZINC000707786625 712178620 /nfs/dbraw/zinc/17/86/20/712178620.db2.gz QGCIZGMNBMEZEL-RYUDHWBXSA-N 0 0 238.331 0.766 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)[C@@H]2CCOC2)C1 ZINC000707804047 712178686 /nfs/dbraw/zinc/17/86/86/712178686.db2.gz AYYJVRWDOUHKJQ-WDEREUQCSA-N 0 0 225.288 0.851 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)Cc2cnn(C)c2)C1 ZINC000707805017 712178927 /nfs/dbraw/zinc/17/89/27/712178927.db2.gz HGHYRZKWLWTBIZ-GFCCVEGCSA-N 0 0 249.314 0.790 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cn[nH]n2)C1 ZINC000707809809 712179120 /nfs/dbraw/zinc/17/91/20/712179120.db2.gz ZCCUWOJPRDBXHO-QMMMGPOBSA-N 0 0 222.248 0.246 10 0 BCAERN CO[C@@H]1C[C@H]1C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707807788 712179362 /nfs/dbraw/zinc/17/93/62/712179362.db2.gz PJVBDWOPZAHMRW-HBNTYKKESA-N 0 0 225.288 0.849 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2cn(C)cn2)C1 ZINC000707832393 712180041 /nfs/dbraw/zinc/18/00/41/712180041.db2.gz GGVOAXFMEARCTG-JTQLQIEISA-N 0 0 235.287 0.861 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCC[C@H](O)C2)[nH]c1=O ZINC000708357609 712191241 /nfs/dbraw/zinc/19/12/41/712191241.db2.gz UCEAZBUMAIPNLP-YUMQZZPRSA-N 0 0 239.275 0.159 10 0 BCAERN CN(C[C@@H]1CCC[C@@H]1O)C(=O)n1ccnc1 ZINC000708394108 712191744 /nfs/dbraw/zinc/19/17/44/712191744.db2.gz ZOBZNEFFODEJPF-UWVGGRQHSA-N 0 0 223.276 0.944 10 0 BCAERN CN(C[C@H]1CCC[C@H]1O)C(=O)n1ccnc1 ZINC000708394107 712191950 /nfs/dbraw/zinc/19/19/50/712191950.db2.gz ZOBZNEFFODEJPF-NXEZZACHSA-N 0 0 223.276 0.944 10 0 BCAERN C[C@@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@H]1CO ZINC000708616456 712195631 /nfs/dbraw/zinc/19/56/31/712195631.db2.gz FKOWMBRZCPRWFP-YGEYTSGZSA-N 0 0 249.314 0.520 10 0 BCAERN C[C@@H]1CN(C(=O)N2CCCC2)C[C@H]1CO ZINC000709155621 712210640 /nfs/dbraw/zinc/21/06/40/712210640.db2.gz DZLLTPGUWNCPLR-ZJUUUORDSA-N 0 0 212.293 0.762 10 0 BCAERN C[C@@H]1CN(c2ccc3nncn3n2)C[C@H]1CO ZINC000709389220 712220945 /nfs/dbraw/zinc/22/09/45/712220945.db2.gz YILKRDTWXNNAAP-BDAKNGLRSA-N 0 0 233.275 0.189 10 0 BCAERN O=C(n1ccnc1)N1CCO[C@@H](C2CC2)C1 ZINC000710111815 712245019 /nfs/dbraw/zinc/24/50/19/712245019.db2.gz AMFGYTAQBFUCKC-SNVBAGLBSA-N 0 0 221.260 0.962 10 0 BCAERN Cc1c(F)ncnc1NC[C@H]1CN(C)CCO1 ZINC000710153911 712246134 /nfs/dbraw/zinc/24/61/34/712246134.db2.gz NRVYFSGBSGURCN-VIFPVBQESA-N 0 0 240.282 0.667 10 0 BCAERN OC[C@@H]1COCCN1c1cc(C2CC2)ncn1 ZINC000710156696 712246327 /nfs/dbraw/zinc/24/63/27/712246327.db2.gz CUWKGVRJAZCLEX-SNVBAGLBSA-N 0 0 235.287 0.552 10 0 BCAERN Cc1nc(Cl)cc(N(C)[C@@H](C)C(N)=O)n1 ZINC000711043574 712276296 /nfs/dbraw/zinc/27/62/96/712276296.db2.gz YJOKFSNVCIFSAR-YFKPBYRVSA-N 0 0 228.683 0.748 10 0 BCAERN C[C@@H](C(N)=O)N(C)CC(=O)c1ccccc1F ZINC000711059136 712277478 /nfs/dbraw/zinc/27/74/78/712277478.db2.gz OUDKYZQVXHJNKV-QMMMGPOBSA-N 0 0 238.262 0.814 10 0 BCAERN COC(=O)[C@H](CC(C)C)N(C)[C@H](C)C(N)=O ZINC000711083142 712279100 /nfs/dbraw/zinc/27/91/00/712279100.db2.gz QTHXRYRLAKOABR-BDAKNGLRSA-N 0 0 230.308 0.380 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)NC1CCCC1 ZINC000711092742 712279973 /nfs/dbraw/zinc/27/99/73/712279973.db2.gz ARBFTOKDENNFBZ-SSDOTTSWSA-N 0 0 213.281 0.444 10 0 BCAERN CCCC[C@@H](C(=O)OC)N(C)[C@@H](C)C(N)=O ZINC000711102068 712280735 /nfs/dbraw/zinc/28/07/35/712280735.db2.gz LBZUJMWSOABPMM-IUCAKERBSA-N 0 0 230.308 0.524 10 0 BCAERN COC(=O)[C@H](CC(C)C)N(C)[C@@H](C)C(N)=O ZINC000711121750 712285255 /nfs/dbraw/zinc/28/52/55/712285255.db2.gz QTHXRYRLAKOABR-IUCAKERBSA-N 0 0 230.308 0.380 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1cccnc1Cl ZINC000711168596 712287421 /nfs/dbraw/zinc/28/74/21/712287421.db2.gz ZATWOMMTVWQFBL-ZCFIWIBFSA-N 0 0 241.678 0.681 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N1CCO[C@H](CO)C1 ZINC000711855083 712336898 /nfs/dbraw/zinc/33/68/98/712336898.db2.gz ASLANCCUXSFLSO-SRVKXCTJSA-N 0 0 239.315 0.642 10 0 BCAERN CCOCCNC(=S)N[C@@H]1C[C@@H]1C ZINC000379355727 712375971 /nfs/dbraw/zinc/37/59/71/712375971.db2.gz AYXLFDOHWINMPT-JGVFFNPUSA-N 0 0 202.323 0.895 10 0 BCAERN COCC(C)(C)CSC[C@H](O)CO ZINC000712637135 712439141 /nfs/dbraw/zinc/43/91/41/712439141.db2.gz LFQONQSRWKOSGL-MRVPVSSYSA-N 0 0 208.323 0.745 10 0 BCAERN CC1(C)CC[C@@H](CN2CCO[C@@H](CO)C2)OC1 ZINC000713568399 712465081 /nfs/dbraw/zinc/46/50/81/712465081.db2.gz DHMWZSAVZOKYPF-NWDGAFQWSA-N 0 0 243.347 0.885 10 0 BCAERN CC1(C)CC[C@@H](CN2CCOC[C@@H]2CO)OC1 ZINC000713572157 712465306 /nfs/dbraw/zinc/46/53/06/712465306.db2.gz XVYJSMGKTFTTRD-RYUDHWBXSA-N 0 0 243.347 0.885 10 0 BCAERN CC(F)(F)CCC(=O)N1CCOC[C@H]1CO ZINC000713930628 712473862 /nfs/dbraw/zinc/47/38/62/712473862.db2.gz LEWBBRRYSHOFLC-MRVPVSSYSA-N 0 0 237.246 0.642 10 0 BCAERN COCC1CC(NC(=O)N[C@@H]2CCOC2)C1 ZINC000713990130 712476596 /nfs/dbraw/zinc/47/65/96/712476596.db2.gz PVVVUKVKISDTQA-HWOCKDDLSA-N 0 0 228.292 0.500 10 0 BCAERN CCC[C@H]([NH2+][C@H](C)C(=O)NCC(C)C)C(=O)[O-] ZINC000036839986 712499722 /nfs/dbraw/zinc/49/97/22/712499722.db2.gz RMPNVVPMYZSSQC-ZJUUUORDSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N1CCCCC1)C(=O)[O-] ZINC000036839420 712500095 /nfs/dbraw/zinc/50/00/95/712500095.db2.gz YMPSQHXEGRUIDP-SNVBAGLBSA-N 0 0 242.319 0.842 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CCCC1CC1 ZINC000715009835 712504076 /nfs/dbraw/zinc/50/40/76/712504076.db2.gz MEPAIFSPYLAKOC-DTWKUNHWSA-N 0 0 235.349 0.865 10 0 BCAERN C[C@H](NCCOC1CC1)c1cn(C)nn1 ZINC000715035754 712504789 /nfs/dbraw/zinc/50/47/89/712504789.db2.gz XHYPOLUAABCMSX-QMMMGPOBSA-N 0 0 210.281 0.645 10 0 BCAERN OC[C@@H]1CN(C[C@@H]2CC[C@@H](C3CC3)O2)CCO1 ZINC000715542308 712526482 /nfs/dbraw/zinc/52/64/82/712526482.db2.gz XXWKNKAHXKHHRH-AVGNSLFASA-N 0 0 241.331 0.637 10 0 BCAERN CCOC(CN[C@H](C)c1cn(C)nn1)OCC ZINC000715841067 712533142 /nfs/dbraw/zinc/53/31/42/712533142.db2.gz YQIVAFBMXYNTCY-SECBINFHSA-N 0 0 242.323 0.865 10 0 BCAERN C[C@H](NCc1cc[nH]c(=O)c1)c1cn(C)nn1 ZINC000715876244 712538836 /nfs/dbraw/zinc/53/88/36/712538836.db2.gz HKLFYGPUKXPIIH-QMMMGPOBSA-N 0 0 233.275 0.767 10 0 BCAERN O=C(NCC[C@H]1CCCS1)[C@@H]1COCCN1 ZINC000715896160 712540643 /nfs/dbraw/zinc/54/06/43/712540643.db2.gz SRQQUNNBQGYQRR-ZJUUUORDSA-N 0 0 244.360 0.377 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NCCCC(=O)OC ZINC000716509620 712566543 /nfs/dbraw/zinc/56/65/43/712566543.db2.gz XFCBMYSQWDDHCY-UWVGGRQHSA-N 0 0 243.303 0.871 10 0 BCAERN C[C@H]1CCCN(C(=O)NC2CC(C(N)=O)C2)C1 ZINC000716662218 712568950 /nfs/dbraw/zinc/56/89/50/712568950.db2.gz QDHFRNSAQIBQPL-IDKOKCKLSA-N 0 0 239.319 0.692 10 0 BCAERN Cc1cccc(C(=O)NC2CC(C(N)=O)C2)c1O ZINC000716675319 712569539 /nfs/dbraw/zinc/56/95/39/712569539.db2.gz KPBMGOHQRZZCGY-UHFFFAOYSA-N 0 0 248.282 0.694 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccccc2O)C1 ZINC000716674961 712569617 /nfs/dbraw/zinc/56/96/17/712569617.db2.gz HFHFPMUYWPCNSE-UHFFFAOYSA-N 0 0 234.255 0.386 10 0 BCAERN NC(=O)C1CC(NC(=O)c2cccnc2F)C1 ZINC000716732931 712571499 /nfs/dbraw/zinc/57/14/99/712571499.db2.gz VLASMUFFRPREOC-UHFFFAOYSA-N 0 0 237.234 0.214 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccnc(F)c2)C1 ZINC000716731795 712571708 /nfs/dbraw/zinc/57/17/08/712571708.db2.gz PLAMDCCYDGGJFO-UHFFFAOYSA-N 0 0 237.234 0.214 10 0 BCAERN CC(C)(C)OC(=O)NC1CC(C(N)=O)C1 ZINC000716774742 712573111 /nfs/dbraw/zinc/57/31/11/712573111.db2.gz HZTZJQYYPRKQFE-UHFFFAOYSA-N 0 0 214.265 0.775 10 0 BCAERN COc1cc(C)nc(NC2CC(C(N)=O)C2)n1 ZINC000716782356 712573242 /nfs/dbraw/zinc/57/32/42/712573242.db2.gz BNLVGGYAOHRAJN-UHFFFAOYSA-N 0 0 236.275 0.469 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)COC1CC1 ZINC000716915687 712582035 /nfs/dbraw/zinc/58/20/35/712582035.db2.gz KEKCLIKONCFNCW-JTQLQIEISA-N 0 0 241.287 0.720 10 0 BCAERN O=C(NCCCN1CCOCC1)n1ccnc1 ZINC000037393649 712596233 /nfs/dbraw/zinc/59/62/33/712596233.db2.gz NWHAGEVYCWMYJE-UHFFFAOYSA-N 0 0 238.291 0.163 10 0 BCAERN CNc1nc(C(=O)N[C@@H](C)[C@H](C)O)cs1 ZINC000379965376 712637025 /nfs/dbraw/zinc/63/70/25/712637025.db2.gz YNSCBRUEHNBIQL-WDSKDSINSA-N 0 0 229.305 0.106 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1COCCC1=O ZINC000717204958 712639324 /nfs/dbraw/zinc/63/93/24/712639324.db2.gz MIEYKFOQBHCFPL-NGZCFLSTSA-N 0 0 241.287 0.276 10 0 BCAERN COCc1nc(CNC[C@@H](O)[C@H](C)O)cs1 ZINC000717283260 712644896 /nfs/dbraw/zinc/64/48/96/712644896.db2.gz YOMAADRPAJDOPQ-IONNQARKSA-N 0 0 246.332 0.121 10 0 BCAERN CCCc1nccnc1NC[C@H](O)[C@@H](C)O ZINC000717333363 712649295 /nfs/dbraw/zinc/64/92/95/712649295.db2.gz UAQKBHZWUBGGEP-SCZZXKLOSA-N 0 0 225.292 0.583 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC/C=C\CO ZINC000717508692 712660398 /nfs/dbraw/zinc/66/03/98/712660398.db2.gz RZEQARHOLUHWGO-CMIOBCHKSA-N 0 0 213.277 0.466 10 0 BCAERN O=C(COC1CC1)N1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000717713810 712666659 /nfs/dbraw/zinc/66/66/59/712666659.db2.gz KGHWCPFNTFSCAN-AXFHLTTASA-N 0 0 239.315 0.785 10 0 BCAERN CCCc1ccc(NC(=O)[C@H](N)CC(N)=O)cc1 ZINC000037626159 712693730 /nfs/dbraw/zinc/69/37/30/712693730.db2.gz IYTZEZQGIBCBLB-LLVKDONJSA-N 0 0 249.314 0.780 10 0 BCAERN COC(=O)NNC(=O)[C@H]1CCCO[C@H]1C ZINC000191955527 712726001 /nfs/dbraw/zinc/72/60/01/712726001.db2.gz XUTMAXQWMWUKML-BQBZGAKWSA-N 0 0 216.237 0.189 10 0 BCAERN CNC(=O)Cn1cc(NCc2ccccn2)cn1 ZINC000037786967 712756855 /nfs/dbraw/zinc/75/68/55/712756855.db2.gz KHLOPNFACJTQAB-UHFFFAOYSA-N 0 0 245.286 0.636 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)NCC2CC(O)C2)C1 ZINC000718562569 712772850 /nfs/dbraw/zinc/77/28/50/712772850.db2.gz ZAEQPQZPHSEHDY-NFTFJBJSSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1CN(C(=O)c2cnc(N)s2)C[C@H](C)O1 ZINC000720152568 712828245 /nfs/dbraw/zinc/82/82/45/712828245.db2.gz DWTLUZHLSALFOF-KNVOCYPGSA-N 0 0 241.316 0.975 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)Cn2cccn2)C1 ZINC000722087020 712831271 /nfs/dbraw/zinc/83/12/71/712831271.db2.gz FSKNBYVZKFFPEA-LLVKDONJSA-N 0 0 235.287 0.711 10 0 BCAERN CC1(C(=O)N2CCO[C@H](CO)C2)CC(F)(F)C1 ZINC000720488703 712847321 /nfs/dbraw/zinc/84/73/21/712847321.db2.gz QBNTVZFFOPWHTM-QMMMGPOBSA-N 0 0 249.257 0.642 10 0 BCAERN CCNC(=S)N[C@@H](C)c1cn(C)nn1 ZINC000720541914 712850152 /nfs/dbraw/zinc/85/01/52/712850152.db2.gz PHXRQPNRMAPDPX-LURJTMIESA-N 0 0 213.310 0.360 10 0 BCAERN C[C@@H](NC(=O)NCC1CC1)c1cn(C)nn1 ZINC000720548866 712850426 /nfs/dbraw/zinc/85/04/26/712850426.db2.gz UYBMLKLJXUFPBF-SSDOTTSWSA-N 0 0 223.280 0.585 10 0 BCAERN CCOC(=O)[C@H](CC)N[C@@H](C)c1cn(C)nn1 ZINC000720567605 712852311 /nfs/dbraw/zinc/85/23/11/712852311.db2.gz CJCVCBICBPOVKO-IUCAKERBSA-N 0 0 240.307 0.807 10 0 BCAERN CCOC(=O)[C@@H](CC)N[C@@H](C)c1cn(C)nn1 ZINC000720567604 712852369 /nfs/dbraw/zinc/85/23/69/712852369.db2.gz CJCVCBICBPOVKO-DTWKUNHWSA-N 0 0 240.307 0.807 10 0 BCAERN CCOC(=O)/C=C/CN[C@H](C)c1cn(C)nn1 ZINC000720567559 712852381 /nfs/dbraw/zinc/85/23/81/712852381.db2.gz ATNZFILLUCURMY-VUHVRTRXSA-N 0 0 238.291 0.585 10 0 BCAERN C[C@@H](NC(=O)c1ccco1)c1cn(C)nn1 ZINC000720573357 712852906 /nfs/dbraw/zinc/85/29/06/712852906.db2.gz NBLRXTRESBSIJB-SSDOTTSWSA-N 0 0 220.232 0.899 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@H]1CO)[C@H]1CCCO1 ZINC000720581722 712854088 /nfs/dbraw/zinc/85/40/88/712854088.db2.gz UAFOFISXGYHWMB-HBNTYKKESA-N 0 0 243.303 0.021 10 0 BCAERN C[C@H](C(=O)N1CCOC[C@@H]1CO)[C@H]1CCCO1 ZINC000720581721 712854344 /nfs/dbraw/zinc/85/43/44/712854344.db2.gz UAFOFISXGYHWMB-GARJFASQSA-N 0 0 243.303 0.021 10 0 BCAERN C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)[O-] ZINC000033607208 717121586 /nfs/dbraw/zinc/12/15/86/717121586.db2.gz YKUSCXGLCUEWME-UHFFFAOYSA-O 0 0 229.300 0.230 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCO[C@@H]1C ZINC000685953636 538897853 /nfs/dbraw/zinc/89/78/53/538897853.db2.gz NSURQBZUTNWRSQ-RNFRBKRXSA-N 0 0 225.248 0.874 10 0 BCAERN CCOC(=O)c1nn[n-]c1C[NH2+][C@@H](C)CC ZINC000685953485 538897863 /nfs/dbraw/zinc/89/78/63/538897863.db2.gz KRFKEWZUTBPMCN-ZETCQYMHSA-N 0 0 226.280 0.870 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@](C)([NH3+])CC ZINC000685953439 538898309 /nfs/dbraw/zinc/89/83/09/538898309.db2.gz KDXSGSGPQYNOKK-SECBINFHSA-N 0 0 212.253 0.565 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCCN1C ZINC000685954996 538900034 /nfs/dbraw/zinc/90/00/34/538900034.db2.gz XTCQVBCTPAJDFF-LURJTMIESA-N 0 0 210.237 0.358 10 0 BCAERN NCC(F)(F)CN1C[C@@H]2CSC[C@H]2C1 ZINC000685956846 538901449 /nfs/dbraw/zinc/90/14/49/538901449.db2.gz LHMZMHBGTSAMLX-HTQZYQBOSA-N 0 0 222.304 0.875 10 0 BCAERN CCOC[C@H](C)NCC(F)(F)C(=O)[O-] ZINC000685956895 538901832 /nfs/dbraw/zinc/90/18/32/538901832.db2.gz IZQYASPBCITZNJ-LURJTMIESA-N 0 0 211.208 0.721 10 0 BCAERN C[C@@H]1CN(CC(F)(F)C(=O)[O-])C[C@@H]1O ZINC000685956115 538902091 /nfs/dbraw/zinc/90/20/91/538902091.db2.gz MXCALRGSFIPCGH-RITPCOANSA-N 0 0 209.192 0.019 10 0 BCAERN CCOC(=O)C(F)(F)CSCCO ZINC000685956144 538902136 /nfs/dbraw/zinc/90/21/36/538902136.db2.gz YMRKTKRXUZQFSI-UHFFFAOYSA-N 0 0 214.233 0.910 10 0 BCAERN CCOC(=O)C(F)(F)C[S@](C)=O ZINC000685956321 538902223 /nfs/dbraw/zinc/90/22/23/538902223.db2.gz CDDZXTQHDYWNAT-LBPRGKRZSA-N 0 0 200.206 0.563 10 0 BCAERN CO[C@H]1CC[C@H]1N(C)CC(F)(F)CN ZINC000685956213 538902262 /nfs/dbraw/zinc/90/22/62/538902262.db2.gz NXFQXWPHTAFDIQ-SFYZADRCSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@@H]1OCC[C@H]1NCC(F)(F)C(=O)[O-] ZINC000685957059 538903582 /nfs/dbraw/zinc/90/35/82/538903582.db2.gz LHWQVWKLHWVXBT-NTSWFWBYSA-N 0 0 209.192 0.473 10 0 BCAERN CNCC(F)(F)CN(C)[C@@H]1CCOC1 ZINC000685957254 538904038 /nfs/dbraw/zinc/90/40/38/538904038.db2.gz OSCRWDSJJUXNRN-MRVPVSSYSA-N 0 0 208.252 0.562 10 0 BCAERN CCOC(=O)C(F)(F)CNC1COC1 ZINC000685957697 538904695 /nfs/dbraw/zinc/90/46/95/538904695.db2.gz YDJJZGNIHOIXAM-UHFFFAOYSA-N 0 0 209.192 0.173 10 0 BCAERN O=C1C[C@@H]([C@H]2CCCO2)C2(CCOCC2)N1 ZINC000685958664 538906379 /nfs/dbraw/zinc/90/63/79/538906379.db2.gz DCBCIWZWKDAUMV-VHSXEESVSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@H]1C[C@@]2(CO1)CC(=O)NC21CCOCC1 ZINC000685959479 538906652 /nfs/dbraw/zinc/90/66/52/538906652.db2.gz OHDAJIWNHFKHJD-ONGXEEELSA-N 0 0 225.288 0.851 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H](C)COC ZINC000685952643 538896599 /nfs/dbraw/zinc/89/65/99/538896599.db2.gz BJPVJMVFNCTWAM-ZCFIWIBFSA-N 0 0 213.237 0.731 10 0 BCAERN CCn1cnc(-c2n[nH]nc2C(=O)OC)c1 ZINC000685952883 538896612 /nfs/dbraw/zinc/89/66/12/538896612.db2.gz FBDKROGJIAGQCH-UHFFFAOYSA-N 0 0 221.220 0.475 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]([NH3+])CSC ZINC000685952812 538896922 /nfs/dbraw/zinc/89/69/22/538896922.db2.gz CRTQSHOAMUXFFC-RXMQYKEDSA-N 0 0 230.293 0.344 10 0 BCAERN CC[C@H]1[NH2+]CC[C@@H]1c1n[nH]nc1C(=O)[O-] ZINC000685953254 538897116 /nfs/dbraw/zinc/89/71/16/538897116.db2.gz IMZMHIFVPVOYSQ-NTSWFWBYSA-N 0 0 210.237 0.358 10 0 BCAERN C=C(OCC)c1nc(N)nc2nc[nH]c21 ZINC000685965511 538911971 /nfs/dbraw/zinc/91/19/71/538911971.db2.gz HLPJMTKZZWEXND-UHFFFAOYSA-N 0 0 205.221 0.894 10 0 BCAERN Cc1cc(C)nc(SC[C@](C)([NH3+])C(=O)[O-])n1 ZINC000051608333 177947840 /nfs/dbraw/zinc/94/78/40/177947840.db2.gz BEPBIJKWHBJMOK-JTQLQIEISA-N 0 0 241.316 0.988 10 0 BCAERN C[C@H](C1CCOCC1)N1CC(=O)CC1=O ZINC000235400772 343977470 /nfs/dbraw/zinc/97/74/70/343977470.db2.gz LLNYNGVXISZSML-MRVPVSSYSA-N 0 0 211.261 0.603 10 0 BCAERN CC(C)(C)[C@@H](O)C[N@@H+]1CCSC[C@H]1C(=O)[O-] ZINC000257580359 349461137 /nfs/dbraw/zinc/46/11/37/349461137.db2.gz IXIHRPKMWNHVFD-IUCAKERBSA-N 0 0 247.360 0.895 10 0 BCAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1C[C@H]2CCC[C@@H]21 ZINC000572419760 398142688 /nfs/dbraw/zinc/14/26/88/398142688.db2.gz YMFCGKUDBJGYRG-LOWDOPEQSA-N 0 0 243.347 0.883 10 0 BCAERN CCC(CC)(NC(=O)[C@H](C)COC)C(N)=O ZINC000103433356 168330923 /nfs/dbraw/zinc/33/09/23/168330923.db2.gz KIKQTXGLSKJCFE-MRVPVSSYSA-N 0 0 230.308 0.429 10 0 BCAERN C[C@@H]1COC[C@H](C)N1Cc1nncn1C ZINC000120762848 322992760 /nfs/dbraw/zinc/99/27/60/322992760.db2.gz CEDXVBVUKPCHAC-DTORHVGOSA-N 0 0 210.281 0.424 10 0 BCAERN CCC(CC)C(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000310077781 168334637 /nfs/dbraw/zinc/33/46/37/168334637.db2.gz HGJDGCPCVYKCIS-GFCCVEGCSA-N 0 0 242.319 0.261 10 0 BCAERN Cc1cc(CNC(=O)c2cc(N)c[nH]2)on1 ZINC000044984885 178015141 /nfs/dbraw/zinc/01/51/41/178015141.db2.gz MIYWAJUZGGHKCN-UHFFFAOYSA-N 0 0 220.232 0.823 10 0 BCAERN C[C@@H](CO)Sc1ncnc2[nH]cnc21 ZINC000160956251 398156229 /nfs/dbraw/zinc/15/62/29/398156229.db2.gz IWLXFBXABICGJE-YFKPBYRVSA-N 0 0 210.262 0.826 10 0 BCAERN Cc1cc(CNC(=O)c2ccnc(N)c2)no1 ZINC000050707197 178016386 /nfs/dbraw/zinc/01/63/86/178016386.db2.gz QXAKVUWMCSPDTK-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN CN1CC(=O)NC(=O)[C@H]1c1cccs1 ZINC000307505027 398173446 /nfs/dbraw/zinc/17/34/46/398173446.db2.gz PVZXHIMLJQPKSI-MRVPVSSYSA-N 0 0 210.258 0.377 10 0 BCAERN Cc1cc(C[C@@H]2CC[C@@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083053827 178056816 /nfs/dbraw/zinc/05/68/16/178056816.db2.gz LIYUXNZNMBCSGK-WPRPVWTQSA-N 0 0 223.276 0.476 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC[C@@H]2CO)O1 ZINC000088141871 398182476 /nfs/dbraw/zinc/18/24/76/398182476.db2.gz CLXIERSGFJSXIX-IVZWLZJFSA-N 0 0 213.277 0.537 10 0 BCAERN Cc1cc(N(C)CC(=O)NC2CC2)nnc1C ZINC000302345433 178097109 /nfs/dbraw/zinc/09/71/09/178097109.db2.gz XJPUWASYJULAAL-UHFFFAOYSA-N 0 0 234.303 0.808 10 0 BCAERN Cc1cc(N)c(NC[C@@H]([NH3+])C(=O)[O-])cc1C ZINC000027517822 178104309 /nfs/dbraw/zinc/10/43/09/178104309.db2.gz LVJRKBWHPDWXQR-SECBINFHSA-N 0 0 223.276 0.709 10 0 BCAERN Cc1cc(N)ccc1N(C)S(C)(=O)=O ZINC000077306499 178105959 /nfs/dbraw/zinc/10/59/59/178105959.db2.gz LMRQQGNXGLSCEA-UHFFFAOYSA-N 0 0 214.290 0.973 10 0 BCAERN Cc1cc(N)ccc1NC(=O)Cn1cncn1 ZINC000019256180 178106143 /nfs/dbraw/zinc/10/61/43/178106143.db2.gz SSWNVDIIGZOSOA-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN CC(C)(C)OC(=O)[C@@H](N)[C@@H](O)c1ccccn1 ZINC000536961320 398200180 /nfs/dbraw/zinc/20/01/80/398200180.db2.gz XEIRTYBZMYPEFN-UWVGGRQHSA-N 0 0 238.287 0.784 10 0 BCAERN Cc1cc(N)ccc1S(=O)(=O)N[C@@H](C)CO ZINC000035599743 178107679 /nfs/dbraw/zinc/10/76/79/178107679.db2.gz IWQALXWPZPIHRB-QMMMGPOBSA-N 0 0 244.316 0.236 10 0 BCAERN COCC(=O)NCc1ccc(C=O)cc1 ZINC000536958469 398199088 /nfs/dbraw/zinc/19/90/88/398199088.db2.gz KLALUYAXGUPDEY-UHFFFAOYSA-N 0 0 207.229 0.762 10 0 BCAERN CC(C)(NC(=O)[C@H]1CNC(=O)C1)C(F)(F)F ZINC000393823877 343982747 /nfs/dbraw/zinc/98/27/47/343982747.db2.gz BNFUYOHXGNBIJW-RXMQYKEDSA-N 0 0 238.209 0.580 10 0 BCAERN C[C@H](N(C)C(=O)[C@@H]1CNC(=O)C1)C1(C)CC1 ZINC000175593515 365562183 /nfs/dbraw/zinc/56/21/83/365562183.db2.gz PXUYULXQBBFEKG-IUCAKERBSA-N 0 0 224.304 0.770 10 0 BCAERN Cc1cc(NC(=O)Cn2cc(N)cn2)n(C)n1 ZINC000035320933 178136390 /nfs/dbraw/zinc/13/63/90/178136390.db2.gz WUTXWINVOFTXSC-UHFFFAOYSA-N 0 0 234.263 0.146 10 0 BCAERN Cc1cc(NCc2nncn2C)n2ncnc2n1 ZINC000026706532 178175938 /nfs/dbraw/zinc/17/59/38/178175938.db2.gz KERFENXSIVAFEH-UHFFFAOYSA-N 0 0 244.262 0.173 10 0 BCAERN Cc1cc(N[C@H]2CCC[C@@H]2C(N)=O)ncn1 ZINC000301662349 178188952 /nfs/dbraw/zinc/18/89/52/178188952.db2.gz NCGPPECKVSADNI-IUCAKERBSA-N 0 0 220.276 0.851 10 0 BCAERN Cc1cc(=O)n2nc(N3CCCC3)[nH]c2n1 ZINC000040351210 178201883 /nfs/dbraw/zinc/20/18/83/178201883.db2.gz DVEHFFHBTIUVMH-UHFFFAOYSA-N 0 0 219.248 0.739 10 0 BCAERN Cc1cc(OCC(=O)NC(N)=O)c(C)cc1N ZINC000062997678 178208692 /nfs/dbraw/zinc/20/86/92/178208692.db2.gz SLYBZWVVOFCYBZ-UHFFFAOYSA-N 0 0 237.259 0.459 10 0 BCAERN Cc1cc(S(N)(=O)=O)cc(N)c1Cl ZINC000011801025 178217508 /nfs/dbraw/zinc/21/75/08/178217508.db2.gz UVWKUYDUYYNLFR-UHFFFAOYSA-N 0 0 220.681 0.878 10 0 BCAERN Cc1cc(SC[C@H]([NH3+])C(=O)[O-])n(C)n1 ZINC000052312083 178218220 /nfs/dbraw/zinc/21/82/20/178218220.db2.gz HCIKJYTZQGIWPH-LURJTMIESA-N 0 0 215.278 0.233 10 0 BCAERN O=S(=O)(NC[C@H]1CCCC[C@H]1O)NC1CC1 ZINC000164443944 538932910 /nfs/dbraw/zinc/93/29/10/538932910.db2.gz UUSMXFXVLRKHML-PSASIEDQSA-N 0 0 248.348 0.124 10 0 BCAERN CNC(=O)CSC1=NC(=O)CS1 ZINC000306642991 361774110 /nfs/dbraw/zinc/77/41/10/361774110.db2.gz VMWLNYMMRUICJV-UHFFFAOYSA-N 0 0 204.276 0.095 10 0 BCAERN CCCCN(CCO)c1cc(=O)[nH]cn1 ZINC000165396682 538935604 /nfs/dbraw/zinc/93/56/04/538935604.db2.gz IVDXOFKVMJUNEM-UHFFFAOYSA-N 0 0 211.265 0.369 10 0 BCAERN Cc1cc([C@H]2CS(=O)(=O)CCN2)c(C)o1 ZINC000068576099 178269149 /nfs/dbraw/zinc/26/91/49/178269149.db2.gz SWRJVJKQNMHTKN-SNVBAGLBSA-N 0 0 229.301 0.956 10 0 BCAERN COC(=O)c1nn(C[C@H](C)OC)cc1N ZINC000229723202 538940442 /nfs/dbraw/zinc/94/04/42/538940442.db2.gz RWTGSEZLLUJGFY-LURJTMIESA-N 0 0 213.237 0.287 10 0 BCAERN CCOC(=O)c1nn(CCCO)cc1N ZINC000229724733 538940733 /nfs/dbraw/zinc/94/07/33/538940733.db2.gz QBUOVNWCIAAFNX-UHFFFAOYSA-N 0 0 213.237 0.024 10 0 BCAERN COCC[C@@H](C)n1cc(N)c(C(N)=O)n1 ZINC000229730463 538940783 /nfs/dbraw/zinc/94/07/83/538940783.db2.gz NGZCSJCCKCENCH-ZCFIWIBFSA-N 0 0 212.253 0.162 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)Cn1cccn1 ZINC000167321086 538941161 /nfs/dbraw/zinc/94/11/61/538941161.db2.gz BPCMKSBCDLXKNJ-MRVPVSSYSA-N 0 0 211.265 0.552 10 0 BCAERN C[C@H](Nc1cc(N)ns1)C(=O)N(C)C ZINC000235534549 343994799 /nfs/dbraw/zinc/99/47/99/343994799.db2.gz AKSZXCSGXRUPRH-YFKPBYRVSA-N 0 0 214.294 0.614 10 0 BCAERN Cc1cc2n[nH]c(=O)n2c(-c2ccncc2)n1 ZINC000045955631 178300751 /nfs/dbraw/zinc/30/07/51/178300751.db2.gz AHXRYZJVNVHMKU-UHFFFAOYSA-N 0 0 227.227 0.788 10 0 BCAERN Cc1cc2c(s1)N[C@H](CNN)NC2=O ZINC000075422977 178292535 /nfs/dbraw/zinc/29/25/35/178292535.db2.gz UFKGXZVOSHBXLR-ZCFIWIBFSA-N 0 0 212.278 0.001 10 0 BCAERN C[C@@H](NC[C@H]1CN(C)CCO1)c1ncc[nH]1 ZINC000286279369 538943638 /nfs/dbraw/zinc/94/36/38/538943638.db2.gz VQRYKWKLBLVWKL-ZJUUUORDSA-N 0 0 224.308 0.391 10 0 BCAERN CN(C(=O)[C@@H]1COCCN1)c1nccs1 ZINC000381603216 398254266 /nfs/dbraw/zinc/25/42/66/398254266.db2.gz OUPXBCVRIUIQSX-ZETCQYMHSA-N 0 0 227.289 0.094 10 0 BCAERN Cc1ccc(=O)n(C[C@@H](C)C(N)=S)n1 ZINC000028088524 178361086 /nfs/dbraw/zinc/36/10/86/178361086.db2.gz RBIAUMKNYPHAMU-ZCFIWIBFSA-N 0 0 211.290 0.474 10 0 BCAERN Cc1ccc(C(=O)N(C)CC(N)=O)cc1N ZINC000037268257 178376203 /nfs/dbraw/zinc/37/62/03/178376203.db2.gz PTNGWMFSGCTBEH-UHFFFAOYSA-N 0 0 221.260 0.135 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@](C)(O)C1 ZINC000177340460 538951776 /nfs/dbraw/zinc/95/17/76/538951776.db2.gz QLRCUZCSQZLLSK-WPRPVWTQSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ccc(C(=O)C(F)(CO)CO)cc1 ZINC000039055587 178371838 /nfs/dbraw/zinc/37/18/38/178371838.db2.gz LSUOCGBKFPJUTN-UHFFFAOYSA-N 0 0 212.220 0.871 10 0 BCAERN OCc1csc(CN2CCOCC2)n1 ZINC000034447442 538954196 /nfs/dbraw/zinc/95/41/96/538954196.db2.gz MFFCVSYFPGCGLJ-UHFFFAOYSA-N 0 0 214.290 0.468 10 0 BCAERN COCCCOCC(=O)N[C@H]1C[C@H]1C ZINC000180299164 538957729 /nfs/dbraw/zinc/95/77/29/538957729.db2.gz PIOKRQCBRTUAPK-BDAKNGLRSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)Cc1ccoc1 ZINC000188832444 346844713 /nfs/dbraw/zinc/84/47/13/346844713.db2.gz GJTASSBWEUIUMN-SECBINFHSA-N 0 0 236.271 0.559 10 0 BCAERN COC[C@H](C)C(=O)NC1CCC(CO)CC1 ZINC000181029122 538959538 /nfs/dbraw/zinc/95/95/38/538959538.db2.gz YBZBAVPTQDLXIB-WHXUTIOJSA-N 0 0 229.320 0.936 10 0 BCAERN Cn1cnnc1C(=O)CNC(=O)OC(C)(C)C ZINC000405595488 538960584 /nfs/dbraw/zinc/96/05/84/538960584.db2.gz FOADEAIVYMSSTJ-UHFFFAOYSA-N 0 0 240.263 0.523 10 0 BCAERN Cc1cnc(CN2CCOC[C@@H]2C(N)=O)s1 ZINC000180853774 538958985 /nfs/dbraw/zinc/95/89/85/538958985.db2.gz DHEHTJAJXIBYDX-MRVPVSSYSA-N 0 0 241.316 0.138 10 0 BCAERN Cc1cc(Cn2c(N)n[nH]c2=S)no1 ZINC000070882639 361850162 /nfs/dbraw/zinc/85/01/62/361850162.db2.gz POJGLJBWIUEFOP-UHFFFAOYSA-N 0 0 211.250 0.868 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CCSC[C@@H](C)C1 ZINC000306656173 361862992 /nfs/dbraw/zinc/86/29/92/361862992.db2.gz IYYSZUJTOOJJGN-YUMQZZPRSA-N 0 0 202.323 0.545 10 0 BCAERN CCOC(=O)[C@@H](O)C1(C(=O)OCC)CC1 ZINC000144730750 342749245 /nfs/dbraw/zinc/74/92/45/342749245.db2.gz OYNNHRWOYLILCD-SSDOTTSWSA-N 0 0 216.233 0.254 10 0 BCAERN CC[C@]1(C)CSC(N[C@@H](C)C(N)=O)=N1 ZINC000070890893 361865680 /nfs/dbraw/zinc/86/56/80/361865680.db2.gz LZGKUHSCCIIYJK-IMTBSYHQSA-N 0 0 215.322 0.721 10 0 BCAERN C[C@H]1CCC[C@H](S(=O)(=O)CCO)C1 ZINC000306658572 361868482 /nfs/dbraw/zinc/86/84/82/361868482.db2.gz ITBDAZAXIWJHMN-IUCAKERBSA-N 0 0 206.307 0.972 10 0 BCAERN CC[C@@H](Nc1cnc(C#N)c(Cl)n1)C(N)=O ZINC000144285538 342727857 /nfs/dbraw/zinc/72/78/57/342727857.db2.gz RKONOWWVTTUGOL-RXMQYKEDSA-N 0 0 239.666 0.677 10 0 BCAERN CC[C@@H](C(N)=O)N1Cc2ccccc2C1=O ZINC000003626039 342735180 /nfs/dbraw/zinc/73/51/80/342735180.db2.gz NADNLPGWTSAQJI-JTQLQIEISA-N 0 0 218.256 0.906 10 0 BCAERN C[C@H](NC(=O)C1(O)CCC1)[C@@H]1CCCO1 ZINC000184652395 538969261 /nfs/dbraw/zinc/96/92/61/538969261.db2.gz LEXRXZBNACIRIF-IUCAKERBSA-N 0 0 213.277 0.585 10 0 BCAERN COc1cc(NC2CN(C(C)=O)C2)ccc1N ZINC000145007505 342757646 /nfs/dbraw/zinc/75/76/46/342757646.db2.gz QCAJPRITEGKKPY-UHFFFAOYSA-N 0 0 235.287 0.920 10 0 BCAERN OCc1c[nH]c(=S)n1N1CCOCC1 ZINC000215144362 398283880 /nfs/dbraw/zinc/28/38/80/398283880.db2.gz MCGYVUFCWUDBJW-UHFFFAOYSA-N 0 0 215.278 0.006 10 0 BCAERN CNc1snnc1Cn1ccsc1=O ZINC000070914933 361880451 /nfs/dbraw/zinc/88/04/51/361880451.db2.gz RTMDAUOOOWMBNU-UHFFFAOYSA-N 0 0 228.302 0.851 10 0 BCAERN Nc1cc(Cl)ccc1C(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000006092007 342773514 /nfs/dbraw/zinc/77/35/14/342773514.db2.gz HQLHZNDJQSRKDT-QMMMGPOBSA-N 0 0 242.662 0.907 10 0 in-man BCAERN NC(=O)[C@@H](O)c1cccc(Br)n1 ZINC000147521404 342776901 /nfs/dbraw/zinc/77/69/01/342776901.db2.gz VXKMBRIZMACFKH-LURJTMIESA-N 0 0 231.049 0.363 10 0 BCAERN Nc1cccc2[nH+]cc(N3CCOCC3)n21 ZINC000006402584 342777153 /nfs/dbraw/zinc/77/71/53/342777153.db2.gz RVHCDDMWEFSNDQ-UHFFFAOYSA-N 0 0 218.260 0.753 10 0 BCAERN CC(C)[C@H](C)NC(=O)N[C@@H]1CCCCNC1=O ZINC000043067747 342750938 /nfs/dbraw/zinc/75/09/38/342750938.db2.gz JLECXWCMLZHTDD-VHSXEESVSA-N 0 0 241.335 0.999 10 0 BCAERN COC(=O)CN1C(=O)c2cccc(O)c2C1=O ZINC000148726160 342792252 /nfs/dbraw/zinc/79/22/52/342792252.db2.gz NSXKKLNRVUYFSU-UHFFFAOYSA-N 0 0 235.195 0.161 10 0 BCAERN COC(=O)c1nc2c(s1)C(=O)N(C)CC2 ZINC000148908249 342792401 /nfs/dbraw/zinc/79/24/01/342792401.db2.gz NDLCFJDRSRKHMP-UHFFFAOYSA-N 0 0 226.257 0.558 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCC(C)(C)O ZINC000188497730 538978932 /nfs/dbraw/zinc/97/89/32/538978932.db2.gz UJEKCXSBXKWRQV-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cnc(N[C@@H]2CCOC[C@@H]2O)nc1 ZINC000624685507 342816090 /nfs/dbraw/zinc/81/60/90/342816090.db2.gz JPUYPWGPJFLAJO-BDAKNGLRSA-N 0 0 209.249 0.347 10 0 BCAERN Cc1ccnc(N[C@H]2CCOC[C@H]2O)c1 ZINC000624686453 342816365 /nfs/dbraw/zinc/81/63/65/342816365.db2.gz MFYMFERLYFRNRH-VHSXEESVSA-N 0 0 208.261 0.952 10 0 BCAERN Cc1ccnc(N[C@@H]2CCOC[C@@H]2O)c1 ZINC000624686454 342816371 /nfs/dbraw/zinc/81/63/71/342816371.db2.gz MFYMFERLYFRNRH-ZJUUUORDSA-N 0 0 208.261 0.952 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ccncc1Cl ZINC000624679541 342818275 /nfs/dbraw/zinc/81/82/75/342818275.db2.gz ACTGNBUDFNOFOS-VHSXEESVSA-N 0 0 228.679 0.719 10 0 BCAERN COc1cc(N[C@@H]2CCOC[C@@H]2O)ncn1 ZINC000624682942 342819173 /nfs/dbraw/zinc/81/91/73/342819173.db2.gz HSKSUFALRRCBCK-SFYZADRCSA-N 0 0 225.248 0.047 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1ncccc1F ZINC000624688905 342820420 /nfs/dbraw/zinc/82/04/20/342820420.db2.gz WWUCXFFPLMCAAA-IUCAKERBSA-N 0 0 212.224 0.782 10 0 BCAERN CSc1nc(N)nc(C(C)(C)O)n1 ZINC000126952285 342806737 /nfs/dbraw/zinc/80/67/37/342806737.db2.gz APRKRINRCJSGMW-UHFFFAOYSA-N 0 0 200.267 0.403 10 0 BCAERN CC(=O)NC1CN(C(=O)[C@@H](C)OCC2CC2)C1 ZINC000190474671 538989675 /nfs/dbraw/zinc/98/96/75/538989675.db2.gz STWXLJJPVBSAJQ-MRVPVSSYSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)NCCC1CC1 ZINC000191431238 538992333 /nfs/dbraw/zinc/99/23/33/538992333.db2.gz FVWPEJBQRQOQSC-SECBINFHSA-N 0 0 239.319 0.707 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCC1(C)COC1 ZINC000191655494 538992748 /nfs/dbraw/zinc/99/27/48/538992748.db2.gz RLVKQISGHLLMLM-VHSXEESVSA-N 0 0 227.304 0.954 10 0 BCAERN O=S1(=O)CC[C@@H](n2cnnc2Cl)C1 ZINC000071052884 361936511 /nfs/dbraw/zinc/93/65/11/361936511.db2.gz GRULHDYSDPEJBH-RXMQYKEDSA-N 0 0 221.669 0.291 10 0 BCAERN CCc1nnc(Cl)n1[C@@H]1CCS(=O)(=O)C1 ZINC000071052892 361936780 /nfs/dbraw/zinc/93/67/80/361936780.db2.gz ORBYEWGTQJAGGA-ZCFIWIBFSA-N 0 0 249.723 0.854 10 0 BCAERN COCCc1nc(CN[C@@H](C)COC)no1 ZINC000381595057 539004877 /nfs/dbraw/zinc/00/48/77/539004877.db2.gz JGRXDHPOOYEOJO-QMMMGPOBSA-N 0 0 229.280 0.383 10 0 BCAERN O=C([O-])C1CC[NH+](C2CSC2)CC1 ZINC000216119853 342838866 /nfs/dbraw/zinc/83/88/66/342838866.db2.gz NMVSNWIILMKUME-UHFFFAOYSA-N 0 0 201.291 0.898 10 0 BCAERN Cc1nc2ccccn2c1CS(N)(=O)=O ZINC000050349749 539010575 /nfs/dbraw/zinc/01/05/75/539010575.db2.gz SERJUYILTUVGHQ-UHFFFAOYSA-N 0 0 225.273 0.431 10 0 BCAERN Cn1ncc2c1CCC[C@H]2S(N)(=O)=O ZINC000050350525 539010744 /nfs/dbraw/zinc/01/07/44/539010744.db2.gz MPHYLCSJQJZMHQ-MRVPVSSYSA-N 0 0 215.278 0.086 10 0 BCAERN NS(=O)(=O)Cc1cnc2ccccc2n1 ZINC000050350683 539010877 /nfs/dbraw/zinc/01/08/77/539010877.db2.gz QPXYKAQKWYTGPH-UHFFFAOYSA-N 0 0 223.257 0.418 10 0 BCAERN CCn1c2ccccc2nc1CS(N)(=O)=O ZINC000050349863 539010970 /nfs/dbraw/zinc/01/09/70/539010970.db2.gz OAFMJAUSQUSTGK-UHFFFAOYSA-N 0 0 239.300 0.845 10 0 BCAERN COc1ccc(C)cc1CS(N)(=O)=O ZINC000050349799 539011044 /nfs/dbraw/zinc/01/10/44/539011044.db2.gz YYIDQFQAUPLGFG-UHFFFAOYSA-N 0 0 215.274 0.792 10 0 BCAERN O=C(N[C@@H]1CCC(F)(F)C1)[C@@H]1CNC(=O)C1 ZINC000381147009 538995092 /nfs/dbraw/zinc/99/50/92/538995092.db2.gz OAYZJAQHEXURKK-NKWVEPMBSA-N 0 0 232.230 0.427 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H](C2CCOCC2)C1 ZINC000107471264 539022602 /nfs/dbraw/zinc/02/26/02/539022602.db2.gz DCHOSLZFMHHUFB-UWVGGRQHSA-N 0 0 213.277 0.723 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1O ZINC000146333102 259324746 /nfs/dbraw/zinc/32/47/46/259324746.db2.gz KWKVNKDJIRDXRH-JGVFFNPUSA-N 0 0 217.265 0.661 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1O ZINC000146332718 259324795 /nfs/dbraw/zinc/32/47/95/259324795.db2.gz KWKVNKDJIRDXRH-YUMQZZPRSA-N 0 0 217.265 0.661 10 0 BCAERN CC(C)c1nccn1[C@@H](C)[C@@H]([NH3+])C(=O)[O-] ZINC000710719140 539028035 /nfs/dbraw/zinc/02/80/35/539028035.db2.gz OCOAETIZSXUMNT-JGVFFNPUSA-N 0 0 211.265 0.979 10 0 BCAERN CN[C@@H](C(=O)OC)[C@@H](C)n1cc(Cl)cn1 ZINC000710776750 539028055 /nfs/dbraw/zinc/02/80/55/539028055.db2.gz YLFSVKXOHGHEDI-HTRCEHHLSA-N 0 0 231.683 0.859 10 0 BCAERN C[C@H]([C@H]([NH3+])C(=O)[O-])n1cc(Cl)cn1 ZINC000710718320 539028213 /nfs/dbraw/zinc/02/82/13/539028213.db2.gz LINXZWMZTFLCBZ-XINAWCOVSA-N 0 0 203.629 0.509 10 0 BCAERN CCC(=O)N[C@H](CO)[C@@H](O)c1ccc(N)cc1 ZINC000066142207 539028312 /nfs/dbraw/zinc/02/83/12/539028312.db2.gz XOGVPDDNCOIVNA-PWSUYJOCSA-N 0 0 238.287 0.189 10 0 BCAERN COC(=O)CN1CCO[C@H]2CCCC[C@@H]21 ZINC000042251480 361977273 /nfs/dbraw/zinc/97/72/73/361977273.db2.gz APAKGGOCHHORSB-UWVGGRQHSA-N 0 0 213.277 0.803 10 0 BCAERN Cn1nc([C@H](N)c2cccs2)nc1N ZINC000128323865 346868274 /nfs/dbraw/zinc/86/82/74/346868274.db2.gz BKJQLHVZGBCSMV-ZCFIWIBFSA-N 0 0 209.278 0.507 10 0 BCAERN O=C1CCC[C@H]1[C@H]1CCS(=O)(=O)C1 ZINC000042397420 361995625 /nfs/dbraw/zinc/99/56/25/361995625.db2.gz ZTMATWQIDOETBJ-YUMQZZPRSA-N 0 0 202.275 0.790 10 0 BCAERN O=C(Nc1cc[nH]n1)[C@H]1CSC(=O)N1 ZINC000042414486 361998488 /nfs/dbraw/zinc/99/84/88/361998488.db2.gz HGRQKRMQFWOQLE-SCSAIBSYSA-N 0 0 212.234 0.173 10 0 BCAERN CC(C)(C)c1n[nH]cc1S(N)(=O)=O ZINC000042415340 361998883 /nfs/dbraw/zinc/99/88/83/361998883.db2.gz WIVKIKCAIIKTLW-UHFFFAOYSA-N 0 0 203.267 0.355 10 0 BCAERN CC[C@H]1CN(C(=O)[C@H]2CCCO2)C[C@@H]1O ZINC000400291762 323015942 /nfs/dbraw/zinc/01/59/42/323015942.db2.gz OFGDTSRWDUSEOW-LPEHRKFASA-N 0 0 213.277 0.395 10 0 BCAERN COCCN(C)CC(=O)Nc1cccc(N)c1 ZINC000042458290 362002222 /nfs/dbraw/zinc/00/22/22/362002222.db2.gz MUGDXIWGCPBAFB-UHFFFAOYSA-N 0 0 237.303 0.786 10 0 BCAERN C[C@@H](C(N)=S)C(=O)N[C@@H]1CCO[C@H]1C ZINC000134560567 342865975 /nfs/dbraw/zinc/86/59/75/342865975.db2.gz USUGNROWQCYACN-LYFYHCNISA-N 0 0 216.306 0.202 10 0 BCAERN OCC[C@H](NO)c1ccc2c(c1)OCO2 ZINC000308746259 342866484 /nfs/dbraw/zinc/86/64/84/342866484.db2.gz CJYLEVSPSCXRIU-QMMMGPOBSA-N 0 0 211.217 0.818 10 0 BCAERN CS(=O)(=O)c1ccc([C@@H](CO)NO)cc1 ZINC000308759971 342867630 /nfs/dbraw/zinc/86/76/30/342867630.db2.gz HYFAMQALSRKCKV-SECBINFHSA-N 0 0 231.273 0.102 10 0 BCAERN CCNC(=S)N1CCN(C)C[C@H]1C ZINC000233511561 342871949 /nfs/dbraw/zinc/87/19/49/342871949.db2.gz NRCFWRRDASDUGQ-MRVPVSSYSA-N 0 0 201.339 0.517 10 0 BCAERN CCNS(=O)(=O)Nc1ccc(F)nc1 ZINC000233514358 342872006 /nfs/dbraw/zinc/87/20/06/342872006.db2.gz IRUCVNKNABBANF-UHFFFAOYSA-N 0 0 219.241 0.487 10 0 BCAERN CCOC(=O)N1CCC[C@@H](S(C)(=O)=O)C1 ZINC000308985737 342878904 /nfs/dbraw/zinc/87/89/04/342878904.db2.gz LWFFJGYLMWUXCC-MRVPVSSYSA-N 0 0 235.305 0.652 10 0 BCAERN CN(C)Cc1nc2c(c(=O)[nH]1)CSC2 ZINC000134636309 342874405 /nfs/dbraw/zinc/87/44/05/342874405.db2.gz MRZFCVUCRYCMFK-UHFFFAOYSA-N 0 0 211.290 0.578 10 0 BCAERN CCn1cc(-c2cnc([S@@](C)=O)nn2)cn1 ZINC000220040225 398308880 /nfs/dbraw/zinc/30/88/80/398308880.db2.gz UWZANOFKHSUZER-MRXNPFEDSA-N 0 0 237.288 0.492 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)COC(C)C)C1 ZINC000134690121 342877560 /nfs/dbraw/zinc/87/75/60/342877560.db2.gz PUWQIIPOCQWTIS-NSHDSACASA-N 0 0 244.335 0.248 10 0 BCAERN CCS(=O)(=O)Nc1c(C)nn(C)c1C ZINC000014225728 342878276 /nfs/dbraw/zinc/87/82/76/342878276.db2.gz URDZXLOAEZTFSW-UHFFFAOYSA-N 0 0 217.294 0.799 10 0 BCAERN CC(C)(C)O[N-]C(=O)[C@H]1CCCC[NH2+]1 ZINC000134506588 342859616 /nfs/dbraw/zinc/85/96/16/342859616.db2.gz VOOUIGFEWGCEHN-MRVPVSSYSA-N 0 0 200.282 0.975 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCCC12CC2 ZINC000628035746 342888586 /nfs/dbraw/zinc/88/85/86/342888586.db2.gz AZYOJDLRMANIKH-RKDXNWHRSA-N 0 0 222.288 0.571 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](CC)CCO)CCOC1 ZINC000401537406 398323797 /nfs/dbraw/zinc/32/37/97/398323797.db2.gz FVLBBMCKHVZBEC-CMPLNLGQSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@H]1NCN(C[C@H]2CCSC2)C1=O ZINC000228628637 398325441 /nfs/dbraw/zinc/32/54/41/398325441.db2.gz BJXVYGAVVGIVJR-HTQZYQBOSA-N 0 0 200.307 0.517 10 0 BCAERN COC(=O)c1cc(Cl)nc(N(C)CCO)c1 ZINC000116573414 342929606 /nfs/dbraw/zinc/92/96/06/342929606.db2.gz NLDYWLPSYIJODC-UHFFFAOYSA-N 0 0 244.678 0.950 10 0 BCAERN C[C@H](NC(=O)[C@@H](N)CC(N)=O)c1cccs1 ZINC000037482138 398328367 /nfs/dbraw/zinc/32/83/67/398328367.db2.gz ILHJVKWUXYDYDN-BQBZGAKWSA-N 0 0 241.316 0.128 10 0 BCAERN CC[C@@H]1C[C@H]1NC(=O)[C@]1(OC)CCOC1 ZINC000401632422 529461230 /nfs/dbraw/zinc/46/12/30/529461230.db2.gz FQOCYNKTYYPYTR-KKZNHRDASA-N 0 0 213.277 0.707 10 0 BCAERN COC(=O)c1cc2[nH]c(=O)cnc2s1 ZINC000116879154 342938450 /nfs/dbraw/zinc/93/84/50/342938450.db2.gz BXAIERJVXPOGCA-UHFFFAOYSA-N 0 0 210.214 0.771 10 0 BCAERN O=S(=O)(NCc1cn[nH]c1)N1CCCCC1 ZINC000038007145 398335721 /nfs/dbraw/zinc/33/57/21/398335721.db2.gz DIOKWNPULUJMRN-UHFFFAOYSA-N 0 0 244.320 0.230 10 0 BCAERN CC1(C)CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000112633175 346894372 /nfs/dbraw/zinc/89/43/72/346894372.db2.gz URLPKLXDPYJHCF-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN O=C1Cc2ccccc2N1CCN1CCOCC1 ZINC000144270974 398344106 /nfs/dbraw/zinc/34/41/06/398344106.db2.gz KKEPSAVXZKWABJ-UHFFFAOYSA-N 0 0 246.310 0.908 10 0 BCAERN CCCCOC[C@H](O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000300301424 398344726 /nfs/dbraw/zinc/34/47/26/398344726.db2.gz YYVTYFVRSBPZOL-MNOVXSKESA-N 0 0 245.319 0.713 10 0 BCAERN COC(=O)c1ccc(CO)cc1C(=O)OC ZINC000144737803 342956977 /nfs/dbraw/zinc/95/69/77/342956977.db2.gz SFMGRZPVYXQKIZ-UHFFFAOYSA-N 0 0 224.212 0.752 10 0 BCAERN O=C(CC[C@@]1(O)CNC1=O)OCc1ccccc1 ZINC000036427939 342998260 /nfs/dbraw/zinc/99/82/60/342998260.db2.gz ZMBLAQRDDGZPLU-CYBMUJFWSA-N 0 0 249.266 0.371 10 0 BCAERN COc1ccc(CO)cc1S(C)(=O)=O ZINC000158989113 346918238 /nfs/dbraw/zinc/91/82/38/346918238.db2.gz QOXROCFLYBJAMS-UHFFFAOYSA-N 0 0 216.258 0.591 10 0 BCAERN CC(C)C[C@@H](O)[C@H]1CCS(=O)(=O)C1 ZINC000043303864 343043842 /nfs/dbraw/zinc/04/38/42/343043842.db2.gz ADSRXQUJPDHLNR-DTWKUNHWSA-N 0 0 206.307 0.828 10 0 BCAERN CC(C)C[C@H](O)[C@@H]1CCS(=O)(=O)C1 ZINC000043303858 343043997 /nfs/dbraw/zinc/04/39/97/343043997.db2.gz ADSRXQUJPDHLNR-BDAKNGLRSA-N 0 0 206.307 0.828 10 0 BCAERN CCn1cc(C(=O)c2ncccn2)cn1 ZINC000043468188 343079048 /nfs/dbraw/zinc/07/90/48/343079048.db2.gz ZYVRDECQKQBNEG-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN Cn1cnc(CN[C@@H]2CCCC[C@H]2O)n1 ZINC000236139584 343079937 /nfs/dbraw/zinc/07/99/37/343079937.db2.gz JUYJYOFPJBYZRS-RKDXNWHRSA-N 0 0 210.281 0.208 10 0 BCAERN Cc1cc(C(=O)[O-])nn1[C@@H]1CCC[NH2+]C1 ZINC000584880632 343081184 /nfs/dbraw/zinc/08/11/84/343081184.db2.gz GBQFRMGPRZWCDH-MRVPVSSYSA-N 0 0 209.249 0.814 10 0 BCAERN [NH3+]C[C@@H](O)CC1(C(=O)[O-])CCCCC1 ZINC000584881416 343082379 /nfs/dbraw/zinc/08/23/79/343082379.db2.gz TYEFYBNRZFNIAD-QMMMGPOBSA-N 0 0 201.266 0.731 10 0 BCAERN O=C([O-])[C@H]1CCc2nnn([C@H]3CC[NH2+]C3)c2C1 ZINC000584883091 343085865 /nfs/dbraw/zinc/08/58/65/343085865.db2.gz GMELRXZWOVLUSY-YUMQZZPRSA-N 0 0 236.275 0.002 10 0 BCAERN O=C([O-])C[N@@H+]1CCC[C@@H](NC(=O)C2CC2)C1 ZINC000584883925 343087311 /nfs/dbraw/zinc/08/73/11/343087311.db2.gz ZWDFBUUSYAKBHZ-SECBINFHSA-N 0 0 226.276 0.062 10 0 BCAERN CCCNc1ncc2c(N)nc(N)nc2n1 ZINC000071773053 343074621 /nfs/dbraw/zinc/07/46/21/343074621.db2.gz PEJSHSTXVIFQKH-UHFFFAOYSA-N 0 0 219.252 0.406 10 0 BCAERN CCc1n[nH]c(=S)n1[C@@H](C)C(=O)NC ZINC000042572197 362008860 /nfs/dbraw/zinc/00/88/60/362008860.db2.gz UXNNFVJDHLCFSD-YFKPBYRVSA-N 0 0 214.294 0.810 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C(C)(C)C)C[C@H]1C ZINC000246585514 362010474 /nfs/dbraw/zinc/01/04/74/362010474.db2.gz ANLOKKRWDZPCSY-MNOVXSKESA-N 0 0 242.363 0.946 10 0 BCAERN Cn1c(N)nnc1S[C@H]1CCC[C@H]1O ZINC000042584185 362011946 /nfs/dbraw/zinc/01/19/46/362011946.db2.gz UCSFCQDFIDKEMR-RITPCOANSA-N 0 0 214.294 0.403 10 0 BCAERN C[NH+](C)C[C@@H](O)CC1(C(=O)[O-])CCC1 ZINC000379584443 343077954 /nfs/dbraw/zinc/07/79/54/343077954.db2.gz OIFYNASBEXANPN-QMMMGPOBSA-N 0 0 201.266 0.554 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](O)C[C@H]2C)CCOC1 ZINC000640803428 362050950 /nfs/dbraw/zinc/05/09/50/362050950.db2.gz LHRPPZYDSRIQJY-CKYFFXLPSA-N 0 0 243.303 0.164 10 0 BCAERN Nc1nc2cc3c(cc2c(=O)[nH]1)CCC3 ZINC000238595428 259350428 /nfs/dbraw/zinc/35/04/28/259350428.db2.gz QQCUANWKXAIRAT-UHFFFAOYSA-N 0 0 201.229 0.994 10 0 BCAERN CC[C@@H](CO)Nc1nc(Cl)cnc1N ZINC000142615855 343111235 /nfs/dbraw/zinc/11/12/35/343111235.db2.gz BRIYOBNVBKVLPQ-YFKPBYRVSA-N 0 0 216.672 0.895 10 0 BCAERN C[C@@H]1C(=O)NCCCN1CCn1cccn1 ZINC000189286027 136270739 /nfs/dbraw/zinc/27/07/39/136270739.db2.gz IKLHAOCQAHQRNS-SNVBAGLBSA-N 0 0 222.292 0.094 10 0 BCAERN CC(C)(C)OC(=O)N1CCS[C@H](C(N)=O)C1 ZINC000143773439 343127333 /nfs/dbraw/zinc/12/73/33/343127333.db2.gz ZIUZTADUDAWASD-ZETCQYMHSA-N 0 0 246.332 0.824 10 0 BCAERN C[C@@]1(CNC(=O)[C@@H]2CNC(=O)C2)CC1(F)F ZINC000618604137 343129683 /nfs/dbraw/zinc/12/96/83/343129683.db2.gz OJTPHWZXTGLNMG-RCOVLWMOSA-N 0 0 232.230 0.284 10 0 BCAERN C=Cc1ccc(=O)n(CC(=O)OCC)n1 ZINC000144141970 343130341 /nfs/dbraw/zinc/13/03/41/343130341.db2.gz CCLULYKHDANJPM-UHFFFAOYSA-N 0 0 208.217 0.449 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2nccnc2Cl)C1 ZINC000043537599 343132959 /nfs/dbraw/zinc/13/29/59/343132959.db2.gz KLMXJDVXEAHBPR-ZCFIWIBFSA-N 0 0 247.707 0.729 10 0 BCAERN NC(=O)CCNc1nccnc1Cl ZINC000043537772 343133077 /nfs/dbraw/zinc/13/30/77/343133077.db2.gz UGSAEYFFOLNVIJ-UHFFFAOYSA-N 0 0 200.629 0.417 10 0 BCAERN O=c1ncc(-c2ccccc2CO)c[nH]1 ZINC000065344537 343138268 /nfs/dbraw/zinc/13/82/68/343138268.db2.gz ZZHYHIZBDFWUNA-UHFFFAOYSA-N 0 0 202.213 0.929 10 0 BCAERN CC[C@@H](C)[C@H](NC(N)=O)C(=O)N[C@@H](C)CC ZINC000070237169 343138317 /nfs/dbraw/zinc/13/83/17/343138317.db2.gz PDBMPLSDFMOQQL-VGMNWLOBSA-N 0 0 229.324 0.984 10 0 BCAERN O=C1CN(CCc2ccc(Cl)cn2)CCN1 ZINC000144832986 343139149 /nfs/dbraw/zinc/13/91/49/343139149.db2.gz USFLJJNESZVADE-UHFFFAOYSA-N 0 0 239.706 0.709 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC(=O)CCC(=O)[O-] ZINC000037796705 343144382 /nfs/dbraw/zinc/14/43/82/343144382.db2.gz SRTIMQFQWOIAES-JTQLQIEISA-N 0 0 244.335 0.944 10 0 BCAERN Cc1n[nH]c(NS(=O)(=O)N(C)C)c1C ZINC000129360955 343177386 /nfs/dbraw/zinc/17/73/86/343177386.db2.gz YABQWGCWKFAWGL-UHFFFAOYSA-N 0 0 218.282 0.245 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@@]1(C)CCCC[NH2+]1 ZINC000127511565 343178437 /nfs/dbraw/zinc/17/84/37/343178437.db2.gz PJEGAHJCXJKAQJ-GZMMTYOYSA-N 0 0 228.292 0.450 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)NC[C@H](CC(C)C)C(=O)[O-] ZINC000094703853 343156637 /nfs/dbraw/zinc/15/66/37/343156637.db2.gz USZUHMMSXIRSEN-VHSXEESVSA-N 0 0 244.335 0.977 10 0 BCAERN CC(C)C[C@@H](C[NH+](C)C)NC(=O)[C@@H](C)C(=O)[O-] ZINC000122062482 343158213 /nfs/dbraw/zinc/15/82/13/343158213.db2.gz FOCRUWAZMJIYJX-ZJUUUORDSA-N 0 0 244.335 0.800 10 0 BCAERN C[NH2+][C@@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000123372256 343162383 /nfs/dbraw/zinc/16/23/83/343162383.db2.gz IXMWRDAOCGCDJO-YUMQZZPRSA-N 0 0 202.323 0.558 10 0 BCAERN O=C(c1sccc1F)N1CCO[C@H](CO)C1 ZINC000309207294 136274813 /nfs/dbraw/zinc/27/48/13/136274813.db2.gz CQJRKYGADIEMJV-ZETCQYMHSA-N 0 0 245.275 0.721 10 0 BCAERN C[C@@H](NS(=O)(=O)c1c[nH]cn1)[C@@H]1CCCO1 ZINC000069948085 136278366 /nfs/dbraw/zinc/27/83/66/136278366.db2.gz QJDXWTZMWFQLMH-SFYZADRCSA-N 0 0 245.304 0.256 10 0 BCAERN Cn1cnc(CCNc2ncncc2Cl)n1 ZINC000163634823 136278917 /nfs/dbraw/zinc/27/89/17/136278917.db2.gz ILSAEPXSQWMDIQ-UHFFFAOYSA-N 0 0 238.682 0.913 10 0 BCAERN CC(C)(C)[C@H]1COC(NC2=NCCO2)=N1 ZINC000238102878 343249873 /nfs/dbraw/zinc/24/98/73/343249873.db2.gz VTMMQOHPMMJDHP-SSDOTTSWSA-N 0 0 211.265 0.763 10 0 BCAERN COCn1c(N)c2c(C)c[nH]c2nc1=O ZINC000238340960 343255825 /nfs/dbraw/zinc/25/58/25/343255825.db2.gz NQKMOACEJKUFMR-UHFFFAOYSA-N 0 0 208.221 0.219 10 0 BCAERN COC(=O)[C@H](C)C(=O)CCCNC(C)=O ZINC000238798551 343258530 /nfs/dbraw/zinc/25/85/30/343258530.db2.gz FETLWGAPWLEIAY-SSDOTTSWSA-N 0 0 215.249 0.281 10 0 BCAERN CC[C@@H]1CCCCCN1S(N)(=O)=O ZINC000151547163 362148725 /nfs/dbraw/zinc/14/87/25/362148725.db2.gz QAFOMUCNQXKXLA-MRVPVSSYSA-N 0 0 206.311 0.845 10 0 BCAERN [NH3+][C@H]1CCCC[C@H]1[N-]C(=O)C(F)(F)F ZINC000034612376 343275844 /nfs/dbraw/zinc/27/58/44/343275844.db2.gz VYRJWQVTRKFSII-NTSWFWBYSA-N 0 0 210.199 0.935 10 0 BCAERN O=C(c1cnccn1)N1CCCC[C@@H]1CO ZINC000035215527 343290197 /nfs/dbraw/zinc/29/01/97/343290197.db2.gz RLUILNZJHGCOHX-SECBINFHSA-N 0 0 221.260 0.464 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2ccnn2C)O1 ZINC000151344885 323041164 /nfs/dbraw/zinc/04/11/64/323041164.db2.gz NNWFNPMORIBVFA-YUMQZZPRSA-N 0 0 209.249 0.926 10 0 BCAERN COC[C@@H](C)CC(=O)N(C)CC1CC(O)C1 ZINC000087436610 536867091 /nfs/dbraw/zinc/86/70/91/536867091.db2.gz LDNJIKSXJUGGJO-WHXUTIOJSA-N 0 0 229.320 0.888 10 0 BCAERN Nc1cc(F)c(S(N)(=O)=O)c(F)c1 ZINC000037928224 343361187 /nfs/dbraw/zinc/36/11/87/343361187.db2.gz PIHOWGWNWYYKRB-UHFFFAOYSA-N 0 0 208.189 0.194 10 0 BCAERN NC(=S)c1cccc(CS(N)(=O)=O)c1 ZINC000038005220 343365048 /nfs/dbraw/zinc/36/50/48/343365048.db2.gz GSTLGKUWOPJIEP-UHFFFAOYSA-N 0 0 230.314 0.109 10 0 BCAERN CN(C)S(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000077614662 343370934 /nfs/dbraw/zinc/37/09/34/343370934.db2.gz AMWJMVCCKOBYSQ-UWVGGRQHSA-N 0 0 248.348 0.436 10 0 BCAERN O=C(NCCCC1CCC1)[C@H]1CNC(=O)C1 ZINC000618616892 343374190 /nfs/dbraw/zinc/37/41/90/343374190.db2.gz NYABZGFZPVXWNB-SNVBAGLBSA-N 0 0 224.304 0.819 10 0 BCAERN CCOC(=O)C1=NN(C)[C@@H]2C(=O)CCC[C@@H]12 ZINC000309381359 343351839 /nfs/dbraw/zinc/35/18/39/343351839.db2.gz YLLHTYWDOLAQHK-XVKPBYJWSA-N 0 0 224.260 0.589 10 0 BCAERN [NH3+][C@@H]1Cc2cccc(C(=O)[O-])c2NC1=O ZINC000039086911 343381899 /nfs/dbraw/zinc/38/18/99/343381899.db2.gz NSLJATRLMJYHTM-SSDOTTSWSA-N 0 0 206.201 0.207 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CNC1=S ZINC000039091368 343382089 /nfs/dbraw/zinc/38/20/89/343382089.db2.gz PWDUCXAPJUVXMH-YFKPBYRVSA-N 0 0 202.279 0.810 10 0 BCAERN COC(=O)C1=C(C)NC(=S)N[C@H]1C(C)C ZINC000039111111 343385474 /nfs/dbraw/zinc/38/54/74/343385474.db2.gz VZKGBGHRWUDKPU-QMMMGPOBSA-N 0 0 228.317 0.936 10 0 BCAERN NS(=O)(=O)N=c1[nH]c2ccccc2o1 ZINC000039121669 343385862 /nfs/dbraw/zinc/38/58/62/343385862.db2.gz HPGFHMSFCRLHBF-UHFFFAOYSA-N 0 0 213.218 0.443 10 0 BCAERN CCOC(=O)[C@H](C)N(C)C[C@@H]1CN(C)CCO1 ZINC000609261600 343396453 /nfs/dbraw/zinc/39/64/53/343396453.db2.gz RODYSBLVOQQJBV-QWRGUYRKSA-N 0 0 244.335 0.200 10 0 BCAERN Cc1ccc(C(=O)NCC(N)=S)cn1 ZINC000040349438 343401311 /nfs/dbraw/zinc/40/13/11/343401311.db2.gz AIARFMLKXDZNLA-UHFFFAOYSA-N 0 0 209.274 0.406 10 0 BCAERN Nc1ncc(F)c(-c2cnc3cccnn32)n1 ZINC000040435150 343402948 /nfs/dbraw/zinc/40/29/48/343402948.db2.gz HWXJEUZAPOXZGJ-UHFFFAOYSA-N 0 0 230.206 0.908 10 0 BCAERN CCN(CCOCCO)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000302346039 169868777 /nfs/dbraw/zinc/86/87/77/169868777.db2.gz IFBGQJKSZNPUTJ-GHMZBOCLSA-N 0 0 245.319 0.411 10 0 BCAERN CC1(C(=O)N[C@@H]2CCNC2=O)CCCCC1 ZINC000204760916 343418492 /nfs/dbraw/zinc/41/84/92/343418492.db2.gz CBYDZYDVJBRSJX-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN O=S(=O)(NC1CCCC1)N1CCC[C@@H](O)C1 ZINC000349453499 136350667 /nfs/dbraw/zinc/35/06/67/136350667.db2.gz OOQPIVTVCGQQQQ-SNVBAGLBSA-N 0 0 248.348 0.220 10 0 BCAERN COC(=O)C(C)(C)NCc1ccnc(C)n1 ZINC000054790485 136373017 /nfs/dbraw/zinc/37/30/17/136373017.db2.gz WUZYBRXORSSNBU-UHFFFAOYSA-N 0 0 223.276 0.826 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](OC(F)(F)F)C1 ZINC000616618396 343522944 /nfs/dbraw/zinc/52/29/44/343522944.db2.gz XLDUYGGHKVMMCU-LURJTMIESA-N 0 0 247.238 0.947 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1C(F)(F)F ZINC000616622608 343524501 /nfs/dbraw/zinc/52/45/01/343524501.db2.gz FJRWVOMLFCLBFQ-LURJTMIESA-N 0 0 246.254 0.997 10 0 BCAERN OCCN1CCCCC[C@@H]1c1conn1 ZINC000616625063 343525051 /nfs/dbraw/zinc/52/50/51/343525051.db2.gz VKRGDCBHGXAWKJ-SNVBAGLBSA-N 0 0 211.265 0.979 10 0 BCAERN CC[N@@H+]1CCN[C@@H](c2ccc(C(N)=O)cc2)C1 ZINC000616632648 343527744 /nfs/dbraw/zinc/52/77/44/343527744.db2.gz VMQPGYZGJLXYRR-GFCCVEGCSA-N 0 0 233.315 0.752 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ncccn1 ZINC000616635791 343528529 /nfs/dbraw/zinc/52/85/29/343528529.db2.gz MSDPLMORHYXMRG-QMMMGPOBSA-N 0 0 222.248 0.189 10 0 BCAERN CC(C)(C)N1CCCO[C@H](S(C)(=O)=O)C1 ZINC000616649472 343530803 /nfs/dbraw/zinc/53/08/03/343530803.db2.gz KMKJWBGUCQXTLW-SECBINFHSA-N 0 0 235.349 0.878 10 0 BCAERN CNC(=O)CNc1cc(Cl)nnc1Cl ZINC000127147636 343572686 /nfs/dbraw/zinc/57/26/86/343572686.db2.gz AGFCOXWVAKHGKF-UHFFFAOYSA-N 0 0 235.074 0.941 10 0 BCAERN O=C(CC1CC1)N=S1(=O)CCNCC1 ZINC000712137844 537783376 /nfs/dbraw/zinc/78/33/76/537783376.db2.gz ROBVQSBJMHJQON-UHFFFAOYSA-N 0 0 216.306 0.384 10 0 BCAERN CCc1cc2[nH]c(=O)c(CC)c(N)n2n1 ZINC000712009458 537783633 /nfs/dbraw/zinc/78/36/33/537783633.db2.gz KNGDQWSDRMBBTL-UHFFFAOYSA-N 0 0 206.249 0.730 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@H]1CO ZINC000079034307 343597408 /nfs/dbraw/zinc/59/74/08/343597408.db2.gz VWVWYFVYZSIVFW-BDAKNGLRSA-N 0 0 231.292 0.739 10 0 BCAERN O=C1NCCC[C@@H]1Nc1ccc2nccnc2n1 ZINC000083420706 343599325 /nfs/dbraw/zinc/59/93/25/343599325.db2.gz SMHGKJCGVYZBMB-VIFPVBQESA-N 0 0 243.270 0.715 10 0 BCAERN CC[C@H]1OCC[C@H]1CN1CCC(=O)C1=O ZINC000234176666 343603739 /nfs/dbraw/zinc/60/37/39/343603739.db2.gz ROAZNIHZOGYAIW-WCBMZHEXSA-N 0 0 211.261 0.603 10 0 BCAERN Nc1ccc(Cl)cc1C(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000000007614 343606067 /nfs/dbraw/zinc/60/60/67/343606067.db2.gz VCCXKKFHLAJBJJ-QMMMGPOBSA-N 0 0 242.662 0.907 10 0 BCAERN COC(=O)C(=O)N1CC[C@@H]2CCCC[C@@H]21 ZINC000165517357 343607457 /nfs/dbraw/zinc/60/74/57/343607457.db2.gz VDTRYTZIRLJNSV-IUCAKERBSA-N 0 0 211.261 0.951 10 0 BCAERN Cc1nc(NC=O)nc(OC(=O)N(C)C)c1C ZINC000196760942 343635061 /nfs/dbraw/zinc/63/50/61/343635061.db2.gz HCVMATMASZDREP-UHFFFAOYSA-N 0 0 238.247 0.722 10 0 BCAERN Cn1cc(N)c(=O)n(CC(C)(C)C)c1=O ZINC000713203106 537797466 /nfs/dbraw/zinc/79/74/66/537797466.db2.gz YENGOYQRHGBYJZ-UHFFFAOYSA-N 0 0 211.265 0.175 10 0 BCAERN C[C@@H]1CC[N@H+]([C@H]2CCN(C)C2)[C@H]1C(=O)[O-] ZINC000299908171 349828186 /nfs/dbraw/zinc/82/81/86/349828186.db2.gz IKLAFPJSAIUVOD-KXUCPTDWSA-N 0 0 212.293 0.486 10 0 BCAERN CO[C@H](C)c1nc(=NCC[C@H](C)[NH3+])s[n-]1 ZINC000379939177 343658576 /nfs/dbraw/zinc/65/85/76/343658576.db2.gz YLDHTGAUIFCARA-NKWVEPMBSA-N 0 0 230.337 0.817 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]1(C)[C@H]1CCOC1 ZINC000300024477 537802197 /nfs/dbraw/zinc/80/21/97/537802197.db2.gz GAFOPAVVXWVDSW-XVYDVKMFSA-N 0 0 220.652 0.920 10 0 BCAERN NS(=O)(=O)c1ccnc2ccccc21 ZINC000043674127 343698986 /nfs/dbraw/zinc/69/89/86/343698986.db2.gz YGATYPBGNZFXPX-UHFFFAOYSA-N 0 0 208.242 0.882 10 0 BCAERN CC[C@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000088093075 343704730 /nfs/dbraw/zinc/70/47/30/343704730.db2.gz PNRDWYRAPCMQFC-IUCAKERBSA-N 0 0 201.266 0.252 10 0 BCAERN CCn1cc(N)c(=O)n(CC(C)C)c1=O ZINC000082614724 537808673 /nfs/dbraw/zinc/80/86/73/537808673.db2.gz NWMFEVAINJTVHB-UHFFFAOYSA-N 0 0 211.265 0.268 10 0 BCAERN Cc1c(C(=O)N[C@H]2CCC[C@@H](O)C2)cnn1C ZINC000620195916 343713068 /nfs/dbraw/zinc/71/30/68/343713068.db2.gz ZGOPTZSVMBEBBN-VHSXEESVSA-N 0 0 237.303 0.762 10 0 BCAERN CO[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)CC[C@@H]1C ZINC000221257508 259369940 /nfs/dbraw/zinc/36/99/40/259369940.db2.gz GQDUPIMPMDXRSA-LPEHRKFASA-N 0 0 240.303 0.006 10 0 BCAERN CC(C)NC(=O)N1CC[C@H](CCO)C1 ZINC000089099739 343744779 /nfs/dbraw/zinc/74/47/79/343744779.db2.gz AVKWCGCGQHUKGG-SECBINFHSA-N 0 0 200.282 0.809 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCO[C@H]2C)[C@H]1C(=O)[O-] ZINC000299909749 349858470 /nfs/dbraw/zinc/85/84/70/349858470.db2.gz KRSXZTQLDGTFMN-UTINFBMNSA-N 0 0 213.277 0.959 10 0 BCAERN COC(=O)c1nnc([C@@H]2CCO[C@H]2C)o1 ZINC000165562392 343746573 /nfs/dbraw/zinc/74/65/73/343746573.db2.gz KJEHARWIMPHWRL-NTSWFWBYSA-N 0 0 212.205 0.749 10 0 BCAERN CN(C)c1snc(N)c1S(C)(=O)=O ZINC000234241889 343747928 /nfs/dbraw/zinc/74/79/28/343747928.db2.gz UOVFZVGGUMVVBZ-UHFFFAOYSA-N 0 0 221.307 0.195 10 0 BCAERN COCc1cc2c(N)ncnn2c1C=O ZINC000217771209 343759542 /nfs/dbraw/zinc/75/95/42/343759542.db2.gz PAPZVKMUDMAAAR-UHFFFAOYSA-N 0 0 206.205 0.270 10 0 BCAERN NN[C@@H](c1csnn1)c1cccnc1 ZINC000128376990 346976230 /nfs/dbraw/zinc/97/62/30/346976230.db2.gz MVTYOBYFSDHHHW-MRVPVSSYSA-N 0 0 207.262 0.486 10 0 BCAERN Cc1c(N)cnn1CCN1CCOC1=O ZINC000714536892 537823001 /nfs/dbraw/zinc/82/30/01/537823001.db2.gz JTCIBSZYVWXKBC-UHFFFAOYSA-N 0 0 210.237 0.226 10 0 BCAERN C[C@@H](C(=O)NC1CC1)n1cc(Cl)c(N)n1 ZINC000069759763 537831903 /nfs/dbraw/zinc/83/19/03/537831903.db2.gz SROVJXHRZLHWHC-YFKPBYRVSA-N 0 0 228.683 0.958 10 0 BCAERN C[C@@H](O)C[S@](=O)c1cc(F)ccc1N ZINC000235224083 343870455 /nfs/dbraw/zinc/87/04/55/343870455.db2.gz ABVQNECFFCXWNQ-RCNPXXIZSA-N 0 0 217.265 0.896 10 0 BCAERN CN(C(=O)Cn1cc(Cl)c(N)n1)C1CC1 ZINC000069759771 537831993 /nfs/dbraw/zinc/83/19/93/537831993.db2.gz YHUOYHZJJAEZCE-UHFFFAOYSA-N 0 0 228.683 0.740 10 0 BCAERN CCc1cc(NC(=O)[C@H]2CNC(=O)C2)n[nH]1 ZINC000157002185 343893062 /nfs/dbraw/zinc/89/30/62/343893062.db2.gz ZOXIPMWHGQFGOK-ZCFIWIBFSA-N 0 0 222.248 0.047 10 0 BCAERN Cc1nccc(C(=O)NC[C@@H]2CCC[C@@H]2O)n1 ZINC000396446856 347008305 /nfs/dbraw/zinc/00/83/05/347008305.db2.gz QGAWOKNCYATREL-ONGXEEELSA-N 0 0 235.287 0.676 10 0 BCAERN O[C@@H]1CCC2(C[C@H]1OC1COC1)OCCO2 ZINC000165623597 343939863 /nfs/dbraw/zinc/93/98/63/343939863.db2.gz BHEZKDLMCDIFFW-NXEZZACHSA-N 0 0 230.260 0.058 10 0 BCAERN CN[C@@H](C(N)=O)c1cncc(Br)c1 ZINC000135130356 343941623 /nfs/dbraw/zinc/94/16/23/343941623.db2.gz RYOLJKZGZFJWON-SSDOTTSWSA-N 0 0 244.092 0.590 10 0 BCAERN CNC(=O)CCNc1cc(N)ns1 ZINC000234331656 343942253 /nfs/dbraw/zinc/94/22/53/343942253.db2.gz FRDBZYWIDMLUPY-UHFFFAOYSA-N 0 0 200.267 0.273 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCCS1)C(N)=S ZINC000069982635 343945672 /nfs/dbraw/zinc/94/56/72/343945672.db2.gz ZIZQRWDBVKCFNJ-NTSWFWBYSA-N 0 0 218.347 0.673 10 0 BCAERN CC[C@@H]1C[C@H]1C(=O)N1C[C@H](OC)C[C@H]1CO ZINC000387684264 347015482 /nfs/dbraw/zinc/01/54/82/347015482.db2.gz SBSCPTTWRZVCGZ-LMLFDSFASA-N 0 0 227.304 0.641 10 0 BCAERN CNC(=O)c1c(N)nsc1SC ZINC000234352844 343947659 /nfs/dbraw/zinc/94/76/59/343947659.db2.gz XMVFIUBXUWIRJO-UHFFFAOYSA-N 0 0 203.292 0.807 10 0 BCAERN Cc1nc([C@@H]2NC(=S)NC2=O)cs1 ZINC000127175705 343919427 /nfs/dbraw/zinc/91/94/27/343919427.db2.gz FUNBPGQQTFKCKX-YFKPBYRVSA-N 0 0 213.287 0.908 10 0 BCAERN NC(=O)NC(=O)c1cc(Cl)ccc1O ZINC000070044906 343947721 /nfs/dbraw/zinc/94/77/21/343947721.db2.gz RYGURMOOKQZSAF-UHFFFAOYSA-N 0 0 214.608 0.854 10 0 BCAERN COC(=O)c1cn(Cc2c(C)noc2C)nn1 ZINC000068919510 343929238 /nfs/dbraw/zinc/92/92/38/343929238.db2.gz RKGWZURDSHAUOB-UHFFFAOYSA-N 0 0 236.231 0.718 10 0 BCAERN CCCNC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000135089680 343932384 /nfs/dbraw/zinc/93/23/84/343932384.db2.gz ASQDXLKOWAOBNV-LLVKDONJSA-N 0 0 241.335 0.513 10 0 BCAERN CN(CC(N)=O)c1ncc(N)cc1Cl ZINC000234263494 343933763 /nfs/dbraw/zinc/93/37/63/343933763.db2.gz ZENIWYOPYSXOGL-UHFFFAOYSA-N 0 0 214.656 0.239 10 0 BCAERN O=C(N[C@H]1CCC12CCCC2)[C@@H]1CNC(=O)C1 ZINC000335878154 344045669 /nfs/dbraw/zinc/04/56/69/344045669.db2.gz ZQDLYYQYEVIKPE-UWVGGRQHSA-N 0 0 236.315 0.962 10 0 BCAERN O=C(N[C@@H]1CCC12CCCC2)[C@@H]1CNC(=O)C1 ZINC000335878155 344045841 /nfs/dbraw/zinc/04/58/41/344045841.db2.gz ZQDLYYQYEVIKPE-VHSXEESVSA-N 0 0 236.315 0.962 10 0 BCAERN CN1CCSC[C@H]1c1nc(CO)n[nH]1 ZINC000234363937 343954301 /nfs/dbraw/zinc/95/43/01/343954301.db2.gz LQAMKWBYMPDSBY-LURJTMIESA-N 0 0 214.294 0.017 10 0 BCAERN CCOc1nc2c(nnc3ccnn32)c(=O)o1 ZINC000072417639 343958848 /nfs/dbraw/zinc/95/88/48/343958848.db2.gz YKNOEBAKBOJDLM-UHFFFAOYSA-N 0 0 233.187 0.024 10 0 BCAERN COC(=O)[C@H]1Cc2c(C)nccc2NC1=O ZINC000393798403 343959623 /nfs/dbraw/zinc/95/96/23/343959623.db2.gz MNFYZVBPGAKSJU-QMMMGPOBSA-N 0 0 220.228 0.674 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](N)C(=O)[O-])C[C@@H]1C ZINC000135202308 343966912 /nfs/dbraw/zinc/96/69/12/343966912.db2.gz RZHYICTVORDHNE-VGMNWLOBSA-N 0 0 200.282 0.376 10 0 BCAERN CNC(=O)CN(C)c1cc(Cl)nnc1Cl ZINC000127224714 344055367 /nfs/dbraw/zinc/05/53/67/344055367.db2.gz WKLATMULPDGVNU-UHFFFAOYSA-N 0 0 249.101 0.966 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCC[C@@](O)(CO)C1 ZINC000313684462 344087623 /nfs/dbraw/zinc/08/76/23/344087623.db2.gz ROCGVMDMIKOROE-NOHGZBONSA-N 0 0 239.315 0.378 10 0 BCAERN COCC(=O)Nc1ncc(N)cc1OC ZINC000616571074 344178393 /nfs/dbraw/zinc/17/83/93/344178393.db2.gz DVNNRBAHAPZWGZ-UHFFFAOYSA-N 0 0 211.221 0.257 10 0 BCAERN COC(=O)[C@H]1Cc2ccccc2NC1=O ZINC000166541850 344143060 /nfs/dbraw/zinc/14/30/60/344143060.db2.gz JDKYMNFPRFYLKN-QMMMGPOBSA-N 0 0 205.213 0.970 10 0 BCAERN CC1(C)OCC[C@@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000620513572 344207120 /nfs/dbraw/zinc/20/71/20/344207120.db2.gz XEOKUGAQOTXLLK-RKDXNWHRSA-N 0 0 240.303 0.054 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nc(C(N)=O)ccc1N ZINC000165928390 344232371 /nfs/dbraw/zinc/23/23/71/344232371.db2.gz JDFWDXFSYBGDHJ-XNCJUZBTSA-N 0 0 206.249 0.583 10 0 BCAERN CNc1nc(Cl)nc(N2CCN(C)CC2)n1 ZINC000087805933 344236592 /nfs/dbraw/zinc/23/65/92/344236592.db2.gz LFRGCSLFNFDQJV-UHFFFAOYSA-N 0 0 242.714 0.319 10 0 BCAERN CC(C)C(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616571401 344180822 /nfs/dbraw/zinc/18/08/22/344180822.db2.gz GHOAKEMQLJQPOG-JTQLQIEISA-N 0 0 242.319 0.602 10 0 BCAERN O=Cc1ccc(N2CC[C@H](CO)C2)nc1 ZINC000165888659 344185664 /nfs/dbraw/zinc/18/56/64/344185664.db2.gz AKSZRONNERHKPG-JTQLQIEISA-N 0 0 206.245 0.713 10 0 BCAERN COC1CC(C(=O)N2C[C@@H](C)C[C@H](O)C2)C1 ZINC000627694027 344207111 /nfs/dbraw/zinc/20/71/11/344207111.db2.gz IOKSCAYKXHSXJH-XEAZBWPWSA-N 0 0 227.304 0.641 10 0 BCAERN CO[C@@H]1C[C@H](N2CCC(=O)C2=O)C1(C)C ZINC000234779423 344253474 /nfs/dbraw/zinc/25/34/74/344253474.db2.gz SDYSUGJLCLRRDZ-DTWKUNHWSA-N 0 0 211.261 0.601 10 0 BCAERN C/C(=C\C(=O)[O-])C[N@@H+]1CCC[C@](C)(O)C1 ZINC000135396193 344254751 /nfs/dbraw/zinc/25/47/51/344254751.db2.gz UAULUCYXJDPGQU-LAHYYIKRSA-N 0 0 213.277 0.864 10 0 BCAERN CCN1CCO[C@@H](CNc2ccncc2F)C1 ZINC000641360658 362376266 /nfs/dbraw/zinc/37/62/66/362376266.db2.gz QHVRZDITPUTLLJ-JTQLQIEISA-N 0 0 239.294 0.775 10 0 BCAERN C[C@@H](O)CN1CCN(c2cccccc2=O)CC1 ZINC000027999465 344323572 /nfs/dbraw/zinc/32/35/72/344323572.db2.gz VDBDYTLFWHTZSO-GFCCVEGCSA-N 0 0 248.326 0.550 10 0 BCAERN Nc1nnc(NC[C@@H]2CCCS2)o1 ZINC000236377943 344358119 /nfs/dbraw/zinc/35/81/19/344358119.db2.gz BKGLVKQQQMEQRS-YFKPBYRVSA-N 0 0 200.267 0.959 10 0 BCAERN Cn1nnc(C[C@H]2CCCCCC2=O)n1 ZINC000236145826 344301068 /nfs/dbraw/zinc/30/10/68/344301068.db2.gz NQVPEGRJHLSSSL-MRVPVSSYSA-N 0 0 208.265 0.902 10 0 BCAERN COC(=O)c1nccc(N[C@@H]2CCO[C@H]2C)n1 ZINC000150080876 344429175 /nfs/dbraw/zinc/42/91/75/344429175.db2.gz BVAFEOVPJQHLHQ-JGVFFNPUSA-N 0 0 237.259 0.853 10 0 BCAERN CC(C)C(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000011638409 344395924 /nfs/dbraw/zinc/39/59/24/344395924.db2.gz CNBKXHAUOZAFRU-SSDOTTSWSA-N 0 0 203.263 0.069 10 0 BCAERN Cn1cc(I)nn1 ZINC000221868858 344411242 /nfs/dbraw/zinc/41/12/42/344411242.db2.gz AVPPAALOLZNNKT-UHFFFAOYSA-N 0 0 208.990 0.420 10 0 BCAERN CCOCc1cc2c(N)ncnn2c1C=O ZINC000218088484 344441163 /nfs/dbraw/zinc/44/11/63/344441163.db2.gz DDSMCTXCPYXCPO-UHFFFAOYSA-N 0 0 220.232 0.661 10 0 BCAERN COC[C@H](O)CN(C)c1cccc(C)n1 ZINC000042516602 344456515 /nfs/dbraw/zinc/45/65/15/344456515.db2.gz STDWXOFYMNNUMK-SNVBAGLBSA-N 0 0 210.277 0.834 10 0 BCAERN O[C@@H]1CCOC[C@H]1OC[C@@H]1CCOC1 ZINC000217043152 344458775 /nfs/dbraw/zinc/45/87/75/344458775.db2.gz LVZOMEXNEOQWKG-OPRDCNLKSA-N 0 0 202.250 0.189 10 0 BCAERN C[C@H]([NH3+])CNc1nc[n-]c(=O)c1Cl ZINC000166062539 344468111 /nfs/dbraw/zinc/46/81/11/344468111.db2.gz LBXFRTNZFDRYQC-BYPYZUCNSA-N 0 0 202.645 0.182 10 0 BCAERN O[C@@H]1CO[C@H](O)C[C@H]1OCc1ccccc1 ZINC000106403223 344475448 /nfs/dbraw/zinc/47/54/48/344475448.db2.gz GQYVRUFEIIOJBQ-UTUOFQBUSA-N 0 0 224.256 0.671 10 0 BCAERN O[C@]1(CNc2ncns2)CCOC1 ZINC000230344973 344527878 /nfs/dbraw/zinc/52/78/78/344527878.db2.gz DJDLWPLGOFUFFL-ZETCQYMHSA-N 0 0 201.251 0.101 10 0 BCAERN COC[C@H](O)CN(C)c1cc(C)ccn1 ZINC000043561854 344528649 /nfs/dbraw/zinc/52/86/49/344528649.db2.gz DHXZHUKKJNWKOU-SNVBAGLBSA-N 0 0 210.277 0.834 10 0 BCAERN Nc1cc(Cl)ccc1-n1cn[nH]c1=O ZINC000230390745 344574490 /nfs/dbraw/zinc/57/44/90/344574490.db2.gz RLEGRNXFSFMJHS-UHFFFAOYSA-N 0 0 210.624 0.796 10 0 BCAERN O=c1[nH]ncn1-c1ncccc1Br ZINC000230393426 344574700 /nfs/dbraw/zinc/57/47/00/344574700.db2.gz LQZRQGOEZRUMKI-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CCNC(=O)C1 ZINC000119785488 344547388 /nfs/dbraw/zinc/54/73/88/344547388.db2.gz WOKGLVBJAFCCBG-RKDXNWHRSA-N 0 0 212.293 0.673 10 0 BCAERN NC(=O)CN1CC[C@H](Oc2cccnc2)C1 ZINC000152476304 344575099 /nfs/dbraw/zinc/57/50/99/344575099.db2.gz OHQOEZFYQDLFGH-JTQLQIEISA-N 0 0 221.260 0.020 10 0 BCAERN O=c1[nH]ncn1-c1cccc(Br)n1 ZINC000230393329 344575804 /nfs/dbraw/zinc/57/58/04/344575804.db2.gz NBDRUBGLXWNMTP-UHFFFAOYSA-N 0 0 241.048 0.718 10 0 BCAERN CC[N@@H+]1CCC[C@@H](NC(=O)N(C)[C@@H](C)CO)C1 ZINC000338633509 344567364 /nfs/dbraw/zinc/56/73/64/344567364.db2.gz WXWXMVJNISVMEE-WDEREUQCSA-N 0 0 243.351 0.493 10 0 BCAERN NS(=O)(=O)c1n[nH]c(C2CCCC2)n1 ZINC000227598081 344568047 /nfs/dbraw/zinc/56/80/47/344568047.db2.gz JVHGIHNSOJVDQZ-UHFFFAOYSA-N 0 0 216.266 0.110 10 0 BCAERN CCOC(=O)Cc1nccc(C#N)c1N ZINC000396061794 344592944 /nfs/dbraw/zinc/59/29/44/344592944.db2.gz UTVNDCQMWQRBAT-UHFFFAOYSA-N 0 0 205.217 0.641 10 0 BCAERN COc1c(F)c(F)c(F)cc1S(N)(=O)=O ZINC000396123547 344609553 /nfs/dbraw/zinc/60/95/53/344609553.db2.gz ZVOLUBGNRPCWMO-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN COc1ccccc1OCCS(N)(=O)=O ZINC000070048496 537853698 /nfs/dbraw/zinc/85/36/98/537853698.db2.gz ITQNMHDFKYEFGP-UHFFFAOYSA-N 0 0 231.273 0.363 10 0 BCAERN COC(=O)c1c(O)c(C#N)ccc1C=O ZINC000396134077 344612619 /nfs/dbraw/zinc/61/26/19/344612619.db2.gz CIPNJWVWWYCCDE-UHFFFAOYSA-N 0 0 205.169 0.863 10 0 BCAERN COC(=O)c1cc(CO)cc(C#N)c1F ZINC000396141431 344615930 /nfs/dbraw/zinc/61/59/30/344615930.db2.gz DHVOPGKMABJLHW-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COc1cc(F)c(F)c(F)c1S(N)(=O)=O ZINC000396116655 344607025 /nfs/dbraw/zinc/60/70/25/344607025.db2.gz JKVGQFXVFPMRKT-UHFFFAOYSA-N 0 0 241.190 0.760 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccnc(OC)c1 ZINC000112954010 344653946 /nfs/dbraw/zinc/65/39/46/344653946.db2.gz VKKJEIBKKKWVJB-VIFPVBQESA-N 0 0 224.260 0.523 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@](C)(O)C(=O)[O-])CCS1 ZINC000220981843 344655124 /nfs/dbraw/zinc/65/51/24/344655124.db2.gz ZQQPXLRCJZQDAX-VXNVDRBHSA-N 0 0 219.306 0.259 10 0 BCAERN Cn1ncnc1Sc1ccc(N)nc1 ZINC000127872636 344669996 /nfs/dbraw/zinc/66/99/96/344669996.db2.gz IEHHIZUDFSNVCJ-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN CC(C)c1nn(C)cc1CS(N)(=O)=O ZINC000050349693 344676012 /nfs/dbraw/zinc/67/60/12/344676012.db2.gz VXIFUDONVAAENF-UHFFFAOYSA-N 0 0 217.294 0.332 10 0 BCAERN CCOC(=O)Cc1cc(N)c(N)cc1C#N ZINC000396152053 344624661 /nfs/dbraw/zinc/62/46/61/344624661.db2.gz MKZDULIWMWOXJZ-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN COC(=O)Cc1cc(F)c(CO)cc1C#N ZINC000396153669 344625608 /nfs/dbraw/zinc/62/56/08/344625608.db2.gz NVIZKYBNBFUPCZ-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(F)cc(C#N)c1CO ZINC000396155949 344627480 /nfs/dbraw/zinc/62/74/80/344627480.db2.gz RGWHYFFGCILVDB-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN CCOC(=O)Cc1cc(N)c(C#N)cc1N ZINC000396161223 344633758 /nfs/dbraw/zinc/63/37/58/344633758.db2.gz YWLYCYLHSOCSLP-UHFFFAOYSA-N 0 0 219.244 0.828 10 0 BCAERN C[C@H]1C[NH+](CC(N)=S)C[C@H](C)N1C ZINC000127743026 344639034 /nfs/dbraw/zinc/63/90/34/344639034.db2.gz JJGXROLSWRNFES-YUMQZZPRSA-N 0 0 201.339 0.297 10 0 BCAERN O=Cc1cccn1C[C@H]1CCS(=O)(=O)C1 ZINC000050603771 344719758 /nfs/dbraw/zinc/71/97/58/344719758.db2.gz WAPVIKUDFZJYAT-SECBINFHSA-N 0 0 227.285 0.735 10 0 BCAERN Cn1ncnc1C[C@@H](O)C(F)(F)Cl ZINC000158695761 344726509 /nfs/dbraw/zinc/72/65/09/344726509.db2.gz SSEUHIVQONTAHF-SCSAIBSYSA-N 0 0 211.599 0.550 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1CC1CC1 ZINC000158751858 344738991 /nfs/dbraw/zinc/73/89/91/344738991.db2.gz NZOXYHMPYODLJL-UHFFFAOYSA-N 0 0 200.625 0.600 10 0 BCAERN NC(=O)c1cc(=O)c(OC(F)(F)F)c[nH]1 ZINC000238615803 344685055 /nfs/dbraw/zinc/68/50/55/344685055.db2.gz VHYACFULCJDAEA-UHFFFAOYSA-N 0 0 222.122 0.785 10 0 BCAERN C[C@@H](c1nncn1C)N1CN=NC1=S ZINC000050420395 344686803 /nfs/dbraw/zinc/68/68/03/344686803.db2.gz PDPUAZXGEMYSLQ-YFKPBYRVSA-N 0 0 210.266 0.305 10 0 BCAERN CS(=O)(=O)CC[C@H]1COCCC1=O ZINC000235035612 344748428 /nfs/dbraw/zinc/74/84/28/344748428.db2.gz NUMXURLQXSQDFD-ZETCQYMHSA-N 0 0 206.263 0.027 10 0 BCAERN C[C@H]1C(=O)NCCN1c1ccnc(F)c1 ZINC000227644021 344710636 /nfs/dbraw/zinc/71/06/36/344710636.db2.gz IQJXQTLBBINIJQ-ZETCQYMHSA-N 0 0 209.224 0.545 10 0 BCAERN CSc1snc(N)c1S(C)(=O)=O ZINC000235080095 344769158 /nfs/dbraw/zinc/76/91/58/344769158.db2.gz QARNWRCARSKFAD-UHFFFAOYSA-N 0 0 224.332 0.851 10 0 BCAERN C[C@@H](CC(F)(F)F)N1C(=O)CNC1=O ZINC000235089277 344776594 /nfs/dbraw/zinc/77/65/94/344776594.db2.gz GVPSOPMTPKHLBI-BYPYZUCNSA-N 0 0 210.155 0.879 10 0 BCAERN CC[C@@H](Nc1nc([C@@H](C)OC)ns1)C(N)=O ZINC000309468908 347070821 /nfs/dbraw/zinc/07/08/21/347070821.db2.gz QCTQUTVRUFOQDO-PHDIDXHHSA-N 0 0 244.320 0.921 10 0 BCAERN COC[C@H](C)NCc1oncc1C(=O)OC ZINC000309468967 347070835 /nfs/dbraw/zinc/07/08/35/347070835.db2.gz QEMCPBYICZOZGP-ZETCQYMHSA-N 0 0 228.248 0.586 10 0 BCAERN Cc1nc(Cl)cc(=O)n1C[C@H](C)O ZINC000166205453 344788533 /nfs/dbraw/zinc/78/85/33/344788533.db2.gz NCFCTCIUEUJHFX-YFKPBYRVSA-N 0 0 202.641 0.586 10 0 BCAERN C[N@@H+]1CCO[C@@H]2CN(c3ccccn3)C[C@@H]21 ZINC000153164050 344793488 /nfs/dbraw/zinc/79/34/88/344793488.db2.gz YWULDXYPLBFICD-WDEREUQCSA-N 0 0 219.288 0.601 10 0 BCAERN C[C@H]1CC[C@H](n2nnc(C[NH3+])c2C(=O)[O-])C1 ZINC000675052685 537859032 /nfs/dbraw/zinc/85/90/32/537859032.db2.gz HSMVZFNNSGLWGH-BQBZGAKWSA-N 0 0 224.264 0.796 10 0 BCAERN C[C@@H]1CC[C@H](n2nnc(C[NH3+])c2C(=O)[O-])C1 ZINC000675052691 537859305 /nfs/dbraw/zinc/85/93/05/537859305.db2.gz HSMVZFNNSGLWGH-RQJHMYQMSA-N 0 0 224.264 0.796 10 0 BCAERN CCc1nc(C)cn1C[C@@](C)([NH3+])C(=O)[O-] ZINC000715103127 537862982 /nfs/dbraw/zinc/86/29/82/537862982.db2.gz DQWXYPHBMPKHTC-SNVBAGLBSA-N 0 0 211.265 0.556 10 0 BCAERN CCNC(=O)Cn1cnc(Cl)cc1=O ZINC000166232247 344810300 /nfs/dbraw/zinc/81/03/00/344810300.db2.gz YFMMBLSJRVOKPM-UHFFFAOYSA-N 0 0 215.640 0.033 10 0 BCAERN Nc1c[nH]nc1C(=O)NCc1ccccc1 ZINC000062810638 347082097 /nfs/dbraw/zinc/08/20/97/347082097.db2.gz HNIRCGJHLZEYEK-UHFFFAOYSA-N 0 0 216.244 0.922 10 0 BCAERN Nc1c(Cl)ncn(C[C@H]2CCCO2)c1=O ZINC000166266612 344836055 /nfs/dbraw/zinc/83/60/55/344836055.db2.gz RFXRTJRTRXKNFK-ZCFIWIBFSA-N 0 0 229.667 0.658 10 0 BCAERN C[C@@H](O)CCn1cnc(Cl)c(N)c1=O ZINC000166271564 344836735 /nfs/dbraw/zinc/83/67/35/344836735.db2.gz KKZQMHGLHMJQKN-RXMQYKEDSA-N 0 0 217.656 0.250 10 0 BCAERN CN[C@H](Cn1cc(C)nc1C)C(=O)OC ZINC000715150464 537865435 /nfs/dbraw/zinc/86/54/35/537865435.db2.gz GKVOAXCPTJCZBL-SECBINFHSA-N 0 0 211.265 0.261 10 0 BCAERN Cn1ncc(N[C@H]2CCC[C@H]2O)c(Cl)c1=O ZINC000077994279 344829289 /nfs/dbraw/zinc/82/92/89/344829289.db2.gz FFTASWGUCNZNJG-POYBYMJQSA-N 0 0 243.694 0.759 10 0 BCAERN CN1CCN(c2ccc(C=O)nc2)CC1 ZINC000214634360 537864256 /nfs/dbraw/zinc/86/42/56/537864256.db2.gz VMELMHKVXYUASS-UHFFFAOYSA-N 0 0 205.261 0.646 10 0 BCAERN O=C1CN(c2nc(Cl)nc(Cl)n2)CCN1 ZINC000061053221 344833741 /nfs/dbraw/zinc/83/37/41/344833741.db2.gz WSNBZYBUMYEBJJ-UHFFFAOYSA-N 0 0 248.073 0.115 10 0 BCAERN Cc1nn([C@H]2CCS(=O)(=O)C2)cc1N ZINC000135703405 344854083 /nfs/dbraw/zinc/85/40/83/344854083.db2.gz FASQCSVRSZQIPL-ZETCQYMHSA-N 0 0 215.278 0.133 10 0 BCAERN CC(C)[C@@H](O)Cn1nc(N)nc1Br ZINC000300874034 537867450 /nfs/dbraw/zinc/86/74/50/537867450.db2.gz LKYCHZLFTWNFMY-YFKPBYRVSA-N 0 0 249.112 0.640 10 0 BCAERN CCN(CC)C(=O)Cn1nc(N)cc1C ZINC000300922824 537869259 /nfs/dbraw/zinc/86/92/59/537869259.db2.gz UQNQVPCSXMLYPX-UHFFFAOYSA-N 0 0 210.281 0.642 10 0 BCAERN CS[C@@H]1CCC[C@H]1NC(=S)NN ZINC000235267253 344863813 /nfs/dbraw/zinc/86/38/13/344863813.db2.gz JYXCCQIQFBMVNI-PHDIDXHHSA-N 0 0 205.352 0.608 10 0 BCAERN O=c1ccn(C[C@H]2CCOC2)c(=S)[nH]1 ZINC000061148314 344869372 /nfs/dbraw/zinc/86/93/72/344869372.db2.gz HKKNFLHBWNDCTP-SSDOTTSWSA-N 0 0 212.274 0.942 10 0 BCAERN C[C@@H]1NC(=O)CN(C/C=C/Cl)C1=O ZINC000235291986 344874987 /nfs/dbraw/zinc/87/49/87/344874987.db2.gz TZBRUIPRCSPWHU-SZKDQXIBSA-N 0 0 202.641 0.086 10 0 BCAERN Cn1ccnc1C(n1cccn1)n1cccn1 ZINC000212815224 344878802 /nfs/dbraw/zinc/87/88/02/344878802.db2.gz UIVZGYNYNMJKHO-UHFFFAOYSA-N 0 0 228.259 0.908 10 0 BCAERN Cc1ccc(N[C@@H]2CCCNC2=O)nn1 ZINC000050396573 178772762 /nfs/dbraw/zinc/77/27/62/178772762.db2.gz HZPFOOHDLYNHQE-MRVPVSSYSA-N 0 0 206.249 0.476 10 0 BCAERN C[C@@H]1SCC[C@@]12NC(=S)NC2=O ZINC000235363097 344894492 /nfs/dbraw/zinc/89/44/92/344894492.db2.gz WWEJYJZSGCIVAV-MHTLYPKNSA-N 0 0 202.304 0.666 10 0 BCAERN Cc1csc(-c2nnc(N)n2N)c1N ZINC000166448274 344898661 /nfs/dbraw/zinc/89/86/61/344898661.db2.gz FGQJBUQBQRXYFH-UHFFFAOYSA-N 0 0 210.266 0.193 10 0 BCAERN O[C@H]1CCOC[C@H]1OCC(F)(F)F ZINC000044192036 344899223 /nfs/dbraw/zinc/89/92/23/344899223.db2.gz NXRJFEXBUYLXAO-NTSWFWBYSA-N 0 0 200.156 0.715 10 0 BCAERN Cc1cn([C@@H](C)C(=O)NC2CC2)nc1N ZINC000069760330 537871817 /nfs/dbraw/zinc/87/18/17/537871817.db2.gz CRABXDRHWVIYIB-ZETCQYMHSA-N 0 0 208.265 0.613 10 0 BCAERN Cc1cc(N)nn1CC(=O)NC(C)(C)C ZINC000300953182 537871992 /nfs/dbraw/zinc/87/19/92/537871992.db2.gz ZXVURYBXVMXWLV-UHFFFAOYSA-N 0 0 210.281 0.688 10 0 BCAERN C[C@@H]1CC(=O)N(Cc2nnsc2N)C1 ZINC000062817711 347085919 /nfs/dbraw/zinc/08/59/19/347085919.db2.gz YKGBFETUOCGKQP-RXMQYKEDSA-N 0 0 212.278 0.489 10 0 BCAERN Cc1ccnn1C[C@@]([NH3+])(C(=O)[O-])C1CC1 ZINC000070686850 537877498 /nfs/dbraw/zinc/87/74/98/537877498.db2.gz QUNAVCQXPOQUDK-JTQLQIEISA-N 0 0 209.249 0.384 10 0 BCAERN CCOC(=O)[C@@H](Cn1nccc1C)NC ZINC000070686884 537878602 /nfs/dbraw/zinc/87/86/02/537878602.db2.gz HBGAEOFHOMRBRO-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN C[C@H](O)C[S@@](=O)c1ccc(N)c(F)c1 ZINC000235554031 344940149 /nfs/dbraw/zinc/94/01/49/344940149.db2.gz YLTSLAMLTBWSTB-DXRPGJJCSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@H](O)C[S@](=O)c1ccc(N)c(F)c1 ZINC000235554640 344940380 /nfs/dbraw/zinc/94/03/80/344940380.db2.gz YLTSLAMLTBWSTB-MDAAJZPYSA-N 0 0 217.265 0.896 10 0 BCAERN CCN[C@@H](Cn1nccc1C)C(=O)OC ZINC000070686893 537878994 /nfs/dbraw/zinc/87/89/94/537878994.db2.gz PBSGSWBHHAPJMX-VIFPVBQESA-N 0 0 211.265 0.343 10 0 BCAERN CN[C@@](C)(Cn1nccc1C)C(=O)OC ZINC000070686807 537879588 /nfs/dbraw/zinc/87/95/88/537879588.db2.gz MONVBQHBVUSHCM-JTQLQIEISA-N 0 0 211.265 0.343 10 0 BCAERN CNS(=O)(=O)Oc1ccc(C)cc1 ZINC000145000138 344983161 /nfs/dbraw/zinc/98/31/61/344983161.db2.gz TYXJZJUSFYAZKM-UHFFFAOYSA-N 0 0 201.247 0.838 10 0 BCAERN C[C@@H]1COC[C@H](C)[C@H]1S(=O)(=O)NC1CC1 ZINC000247946137 344986047 /nfs/dbraw/zinc/98/60/47/344986047.db2.gz HWRWCVXYTKJKQS-MBTKJCJQSA-N 0 0 233.333 0.739 10 0 BCAERN Nc1ncn(C[C@H]2CC[C@H](C3CC3)O2)n1 ZINC000715390663 537883547 /nfs/dbraw/zinc/88/35/47/537883547.db2.gz UDMHOEUNQOQUCD-RKDXNWHRSA-N 0 0 208.265 0.818 10 0 BCAERN O=c1[nH][nH]c(=S)n1[C@H]1CCCC[C@H]1O ZINC000061591658 345008530 /nfs/dbraw/zinc/00/85/30/345008530.db2.gz ARQCNIQXLBXZMJ-NTSWFWBYSA-N 0 0 215.278 0.710 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](C)C(O)[C@@H](C)C1 ZINC000618277668 345047819 /nfs/dbraw/zinc/04/78/19/345047819.db2.gz OLUFCTGPCGENSA-WDCWCFNPSA-N 0 0 241.331 0.887 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc(O)cc1F ZINC000044331787 345026793 /nfs/dbraw/zinc/02/67/93/345026793.db2.gz VNYAAQYTKQTBGC-VIFPVBQESA-N 0 0 213.208 0.574 10 0 BCAERN COC[C@@H](C)C(=O)NCC(F)(F)CO ZINC000183874116 323082657 /nfs/dbraw/zinc/08/26/57/323082657.db2.gz QOQADYLVKUULOR-ZCFIWIBFSA-N 0 0 211.208 0.013 10 0 BCAERN CCOC(=O)c1noc(CCOC)n1 ZINC000071047556 537887141 /nfs/dbraw/zinc/88/71/41/537887141.db2.gz PNWIDIADJJVYLL-UHFFFAOYSA-N 0 0 200.194 0.435 10 0 BCAERN CCOC(=O)c1noc(CC[C@H](C)O)n1 ZINC000720863481 537888366 /nfs/dbraw/zinc/88/83/66/537888366.db2.gz UIZVNUMGIPPRON-LURJTMIESA-N 0 0 214.221 0.560 10 0 BCAERN OC1CCN(c2ncnc(Cl)n2)CC1 ZINC000238663508 345104927 /nfs/dbraw/zinc/10/49/27/345104927.db2.gz XPLKLFIURYFQCT-UHFFFAOYSA-N 0 0 214.656 0.486 10 0 BCAERN C[C@]1(C[N-]C(=O)C(F)(F)F)CCC[NH2+]1 ZINC000157198519 345248672 /nfs/dbraw/zinc/24/86/72/345248672.db2.gz KGNMSEURCOGQFL-SSDOTTSWSA-N 0 0 210.199 0.807 10 0 BCAERN CC(CO)(CO)Nc1ccc(F)cn1 ZINC000129268899 345253454 /nfs/dbraw/zinc/25/34/54/345253454.db2.gz VRUWPNVMZAVEJQ-UHFFFAOYSA-N 0 0 200.213 0.376 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)NCC(F)F ZINC000148012304 345195705 /nfs/dbraw/zinc/19/57/05/345195705.db2.gz FUDOTEGFRALBAF-UHFFFAOYSA-N 0 0 204.180 0.295 10 0 BCAERN CNC(=O)CNc1ncc(Cl)cc1N ZINC000148027620 345196530 /nfs/dbraw/zinc/19/65/30/345196530.db2.gz BQZRKYZWXAMXMH-UHFFFAOYSA-N 0 0 214.656 0.475 10 0 BCAERN C[C@@H](C(=O)N[C@H]1CNOC1)C(C)(C)C ZINC000675054421 537894578 /nfs/dbraw/zinc/89/45/78/537894578.db2.gz GUXAQNJZRSPHEM-YUMQZZPRSA-N 0 0 200.282 0.688 10 0 BCAERN C[C@@H]1C[C@H](C(F)F)n2ncc(C(N)=O)c2N1 ZINC000720940941 537892485 /nfs/dbraw/zinc/89/24/85/537892485.db2.gz MFNWELDIZSMVNH-INEUFUBQSA-N 0 0 230.218 0.992 10 0 BCAERN O=C(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 ZINC000130695944 345281403 /nfs/dbraw/zinc/28/14/03/345281403.db2.gz VRKNKJJTVQICGB-QMMMGPOBSA-N 0 0 228.269 0.826 10 0 BCAERN C[C@H]1C(=O)NN=C2CCc3ccc(N)cc3N21 ZINC000218236722 345287972 /nfs/dbraw/zinc/28/79/72/345287972.db2.gz GVPRBVWHRIKAOV-ZETCQYMHSA-N 0 0 230.271 0.853 10 0 BCAERN O=C1NC(=S)N[C@@]12CCCSC2 ZINC000133251381 345367038 /nfs/dbraw/zinc/36/70/38/345367038.db2.gz NWWIGFPQQWVNKP-SSDOTTSWSA-N 0 0 202.304 0.668 10 0 BCAERN CNC1=N[C@@]2(CCCS[C@H]2C)C(=O)N1 ZINC000133544455 345378880 /nfs/dbraw/zinc/37/88/80/345378880.db2.gz SPMMGFVVFOGKQH-IMTBSYHQSA-N 0 0 213.306 0.346 10 0 BCAERN c1nsc(N2CCCC3(C2)OCCO3)n1 ZINC000134218615 345404803 /nfs/dbraw/zinc/40/48/03/345404803.db2.gz NKJAAKUBBCVOON-UHFFFAOYSA-N 0 0 227.289 0.881 10 0 BCAERN COC(=O)c1cc(N[C@@H]2CCO[C@@H]2C)ncn1 ZINC000603335996 349927224 /nfs/dbraw/zinc/92/72/24/349927224.db2.gz XDEQNVAXVMLWCS-HTQZYQBOSA-N 0 0 237.259 0.853 10 0 BCAERN O[C@@H]1CSC[C@H]1CCN1CCOCC1 ZINC000134677260 345418933 /nfs/dbraw/zinc/41/89/33/345418933.db2.gz OXZYNRHLOWGUEV-NXEZZACHSA-N 0 0 217.334 0.433 10 0 BCAERN O=C(C1CC=CC1)N1CCO[C@@H](CO)C1 ZINC000088093210 133546891 /nfs/dbraw/zinc/54/68/91/133546891.db2.gz JDOXLMRYASZPBH-SNVBAGLBSA-N 0 0 211.261 0.172 10 0 BCAERN CC(C)(Br)C(=O)N[C@H]1CNC(=O)C1 ZINC000229035870 345429360 /nfs/dbraw/zinc/42/93/60/345429360.db2.gz OALBZEYBSNHKLO-RXMQYKEDSA-N 0 0 249.108 0.165 10 0 BCAERN NC(=O)CCn1cc2c(c1)C(=O)CCC2 ZINC000135388755 345439686 /nfs/dbraw/zinc/43/96/86/345439686.db2.gz MUDWTGXIGDSVBK-UHFFFAOYSA-N 0 0 206.245 0.883 10 0 BCAERN Nc1cc(Cl)cnc1NC[C@H](O)CO ZINC000148254954 345396894 /nfs/dbraw/zinc/39/68/94/345396894.db2.gz WTURQLZZLIZFAZ-LURJTMIESA-N 0 0 217.656 0.082 10 0 BCAERN CC(C)[C@H]1NC(=O)[C@]2(C)CCCN2C1=O ZINC000095914557 290753826 /nfs/dbraw/zinc/75/38/26/290753826.db2.gz XAMCMRHCZWDKAS-KCJUWKMLSA-N 0 0 210.277 0.522 10 0 biogenic,in-vitro BCAERN Cn1ncnc1Sc1ccnc(N)n1 ZINC000128172108 345490990 /nfs/dbraw/zinc/49/09/90/345490990.db2.gz AGROUSSSPUGZBI-UHFFFAOYSA-N 0 0 208.250 0.339 10 0 BCAERN COC(=O)c1cncc2c1C[C@H](O)[C@@H]2C ZINC000004098427 290754795 /nfs/dbraw/zinc/75/47/95/290754795.db2.gz MJGLQDXKEOEIFB-LDWIPMOCSA-N 0 0 207.229 0.889 10 0 biogenic,in-vitro BCAERN OCCN1c2ccccc2NC[C@@H]1c1nc[nH]n1 ZINC000616691834 345549190 /nfs/dbraw/zinc/54/91/90/345549190.db2.gz PJZQOQZDVUOWTR-LLVKDONJSA-N 0 0 245.286 0.770 10 0 BCAERN Cc1cc(NC[C@H](C)[S@](C)=O)ncn1 ZINC000159869731 345574707 /nfs/dbraw/zinc/57/47/07/345574707.db2.gz HXVXFMJCVDFIEM-RMLUDKJBSA-N 0 0 213.306 0.964 10 0 BCAERN Cc1ccc([C@@H]2NC(=O)[C@@H]3COCCN23)cc1 ZINC000093885536 178878817 /nfs/dbraw/zinc/87/88/17/178878817.db2.gz SHEMAJLJPFIWAI-NWDGAFQWSA-N 0 0 232.283 0.824 10 0 BCAERN C[C@@H]1OCC[C@H]1c1nc(N)nc(Cl)n1 ZINC000137349748 345613013 /nfs/dbraw/zinc/61/30/13/345613013.db2.gz FLPWINBHOCRVDW-CRCLSJGQSA-N 0 0 214.656 1.000 10 0 BCAERN C[C@@H](CNc1cc(Cl)nc(N)n1)[S@](C)=O ZINC000159881551 345581845 /nfs/dbraw/zinc/58/18/45/345581845.db2.gz ZHRUJNMDLTUOKG-AANKLQPISA-N 0 0 248.739 0.891 10 0 BCAERN Cn1ccc(Cn2cc(N)ccc2=O)n1 ZINC000123836243 537905400 /nfs/dbraw/zinc/90/54/00/537905400.db2.gz ILEIXHVGTMZVLJ-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN C[C@H](O)C#Cc1nc2c(ncn2C)c(Cl)n1 ZINC000113700544 345754261 /nfs/dbraw/zinc/75/42/61/345754261.db2.gz GCDYLEKWWNGNRX-LURJTMIESA-N 0 0 236.662 0.749 10 0 BCAERN NS(=O)(=O)c1cc(CO)c(Cl)cc1F ZINC000114194118 345756086 /nfs/dbraw/zinc/75/60/86/345756086.db2.gz VELTUKBJJYCRBZ-UHFFFAOYSA-N 0 0 239.655 0.619 10 0 BCAERN CCCCCC(=O)O[C@H]1C[NH2+][C@H](C(=O)[O-])C1 ZINC000206954740 345757971 /nfs/dbraw/zinc/75/79/71/345757971.db2.gz ALJHOCRUYQBTDE-BDAKNGLRSA-N 0 0 229.276 0.925 10 0 BCAERN Nc1nn(C[C@H]2CCC(=O)N2)cc1Cl ZINC000306155420 537908645 /nfs/dbraw/zinc/90/86/45/537908645.db2.gz BFUJCLNQYCHBBU-RXMQYKEDSA-N 0 0 214.656 0.397 10 0 BCAERN C[C@@H]1CN(CC(F)(F)CN)C[C@H](C)O1 ZINC000306184464 537912183 /nfs/dbraw/zinc/91/21/83/537912183.db2.gz POTNTOAGDPMKPJ-OCAPTIKFSA-N 0 0 208.252 0.690 10 0 BCAERN CCO[C@@H]1CCC[C@H](NC(C)=O)[C@H]1O ZINC000256164162 345766244 /nfs/dbraw/zinc/76/62/44/345766244.db2.gz FMEDLLUIWSQVGW-IVZWLZJFSA-N 0 0 201.266 0.441 10 0 BCAERN COC(=O)c1ccc(N)c(N)c1C(=O)OC ZINC000034320381 345820961 /nfs/dbraw/zinc/82/09/61/345820961.db2.gz ROPYKWJBZRXADC-UHFFFAOYSA-N 0 0 224.216 0.424 10 0 BCAERN Cc1nnc(Cl)n1[C@@H]1CCCS(=O)(=O)C1 ZINC000068942115 345778396 /nfs/dbraw/zinc/77/83/96/345778396.db2.gz LRPVGNSELQXFOQ-SSDOTTSWSA-N 0 0 249.723 0.990 10 0 BCAERN Cc1cccc(C)c1NS(N)(=O)=O ZINC000163923279 345781079 /nfs/dbraw/zinc/78/10/79/345781079.db2.gz ICJFFTWHXXLMKB-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCCO1 ZINC000164285299 345781138 /nfs/dbraw/zinc/78/11/38/345781138.db2.gz VDSRHWCLBPYLLJ-UHFFFAOYSA-N 0 0 213.262 0.811 10 0 BCAERN CCO[C@@]1(O)COC(=O)[C@@]1(F)Br ZINC000135773686 345790080 /nfs/dbraw/zinc/79/00/80/345790080.db2.gz OEGZBQHDHCEMJK-WDSKDSINSA-N 0 0 243.028 0.329 10 0 BCAERN C[C@H]1C[C@@H](NCc2ncn(C)n2)CS1 ZINC000235713020 345792642 /nfs/dbraw/zinc/79/26/42/345792642.db2.gz AXJPXNYUJSWIEK-JGVFFNPUSA-N 0 0 212.322 0.799 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@@H](O)C1 ZINC000147496956 537911574 /nfs/dbraw/zinc/91/15/74/537911574.db2.gz QLRJVNYCDQTYOU-VGMNWLOBSA-N 0 0 231.292 0.785 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12COCC2(C)C ZINC000306188243 537911953 /nfs/dbraw/zinc/91/19/53/537911953.db2.gz UNBCDFCYDQTXQC-IUCAKERBSA-N 0 0 220.652 0.920 10 0 BCAERN COc1cc(N2CCN(C)CC2=O)ccc1C=O ZINC000140886769 345858534 /nfs/dbraw/zinc/85/85/34/345858534.db2.gz ISSGTQHZFKOUFU-UHFFFAOYSA-N 0 0 248.282 0.786 10 0 BCAERN Cc1nc(N2CCS(=O)CC2)sc1C=O ZINC000054966891 345858658 /nfs/dbraw/zinc/85/86/58/345858658.db2.gz JUCJVKFYKPYBMH-UHFFFAOYSA-N 0 0 244.341 0.833 10 0 BCAERN O=c1[nH]cc(Br)cc1CO ZINC000219320594 345858770 /nfs/dbraw/zinc/85/87/70/345858770.db2.gz OGSDHARUPWHNQU-UHFFFAOYSA-N 0 0 204.023 0.630 10 0 BCAERN Cc1cc(N)ccc1CNS(C)(=O)=O ZINC000219552472 345859492 /nfs/dbraw/zinc/85/94/92/345859492.db2.gz MQIGJJREWMTJCE-UHFFFAOYSA-N 0 0 214.290 0.626 10 0 BCAERN CC(=O)OC[C@H]1OCCC[C@@H]1OC(C)=O ZINC000141317473 345860081 /nfs/dbraw/zinc/86/00/81/345860081.db2.gz AZVXOOCCJLTFGJ-VHSXEESVSA-N 0 0 216.233 0.660 10 0 BCAERN c1nc2ncnc(NCc3cnccn3)c2[nH]1 ZINC000220873310 345862483 /nfs/dbraw/zinc/86/24/83/345862483.db2.gz JHWDZCSHKKQPJT-UHFFFAOYSA-N 0 0 227.231 0.755 10 0 BCAERN COC(=O)c1c(CO)cn(C)c(=O)c1Cl ZINC000221231340 345862957 /nfs/dbraw/zinc/86/29/57/345862957.db2.gz ZVYWVLVVYDJTQU-UHFFFAOYSA-N 0 0 231.635 0.318 10 0 BCAERN O=Cc1ccc(N2CC[C@](O)(CO)C2)o1 ZINC000306197993 537912678 /nfs/dbraw/zinc/91/26/78/537912678.db2.gz OWPQSMXVJHTQCE-SNVBAGLBSA-N 0 0 211.217 0.026 10 0 BCAERN O=S1(=O)CC(NCc2ccsc2)C1 ZINC000306182669 537912950 /nfs/dbraw/zinc/91/29/50/537912950.db2.gz XYZFYPVOBJPMNN-UHFFFAOYSA-N 0 0 217.315 0.635 10 0 BCAERN C[C@H]1C[C@H](NCc2ncn(C)n2)CS1 ZINC000235750471 345840892 /nfs/dbraw/zinc/84/08/92/345840892.db2.gz AXJPXNYUJSWIEK-YUMQZZPRSA-N 0 0 212.322 0.799 10 0 BCAERN Nc1ncnc2nc(-c3ccco3)nn21 ZINC000143258623 345865272 /nfs/dbraw/zinc/86/52/72/345865272.db2.gz RGYXWLGGMGXWMA-UHFFFAOYSA-N 0 0 202.177 0.362 10 0 BCAERN C[C@H]1CN(c2ccc(C=O)o2)CC(=O)N1 ZINC000306740539 537917070 /nfs/dbraw/zinc/91/70/70/537917070.db2.gz CDBBUGMDEZQURE-ZETCQYMHSA-N 0 0 208.217 0.417 10 0 BCAERN CC[C@H]([C@H](C)O)[C@@H]1CCS(=O)(=O)C1 ZINC000221589491 345878603 /nfs/dbraw/zinc/87/86/03/345878603.db2.gz GCXJEIOQBJTWEC-DJLDLDEBSA-N 0 0 206.307 0.828 10 0 BCAERN COC1CN(c2c(C=O)c(C)nn2C)C1 ZINC000307524598 537923069 /nfs/dbraw/zinc/92/30/69/537923069.db2.gz ITJCMKACDMCOML-UHFFFAOYSA-N 0 0 209.249 0.376 10 0 BCAERN Cc1c[nH]nc1C(=O)NC1CC(CO)C1 ZINC000620880709 345930620 /nfs/dbraw/zinc/93/06/20/345930620.db2.gz YSZHXWFQBFTOKE-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN Nc1nn(CC2(CO)COC2)cc1Cl ZINC000306943916 537919789 /nfs/dbraw/zinc/91/97/89/537919789.db2.gz ALZLAAXJHJIFPQ-UHFFFAOYSA-N 0 0 217.656 0.128 10 0 BCAERN Cc1nc(Cl)nc(NCCCO)c1N ZINC000235819122 345924753 /nfs/dbraw/zinc/92/47/53/345924753.db2.gz VXSXONZOAQQMLH-UHFFFAOYSA-N 0 0 216.672 0.815 10 0 BCAERN COC(=O)Cc1ccc(CC(=O)OC)c(N)c1 ZINC000145739630 345943093 /nfs/dbraw/zinc/94/30/93/345943093.db2.gz RBSUBZTYADTLNG-UHFFFAOYSA-N 0 0 237.255 0.700 10 0 BCAERN CN(C)c1cc(C(=O)N2CC=CCN2)ccn1 ZINC000628224761 345966187 /nfs/dbraw/zinc/96/61/87/345966187.db2.gz ZTRHVVAJPJFZDA-UHFFFAOYSA-N 0 0 232.287 0.664 10 0 BCAERN CO[C@H](C(=O)N1CC=CCN1)C1CCC1 ZINC000628219570 345950608 /nfs/dbraw/zinc/95/06/08/345950608.db2.gz QZLIFNTXIOLPIA-JTQLQIEISA-N 0 0 210.277 0.705 10 0 BCAERN NC(=S)c1cc(-n2ccnc2)ccn1 ZINC000061813371 345951737 /nfs/dbraw/zinc/95/17/37/345951737.db2.gz ZTRSMNZIVPUNKI-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](C)[C@H](C)C(=O)[O-] ZINC000300228729 345994568 /nfs/dbraw/zinc/99/45/68/345994568.db2.gz BJNKWAKOPFBENE-NXEZZACHSA-N 0 0 233.308 0.569 10 0 BCAERN CCCC(=O)N1CCO[C@H](Cn2cccn2)C1 ZINC000111076735 168541117 /nfs/dbraw/zinc/54/11/17/168541117.db2.gz GVBHJAMXSOBGLR-NSHDSACASA-N 0 0 237.303 0.911 10 0 BCAERN CN1C[C@H](CNC(=O)C2CCCC2)CC1=O ZINC000074862902 345995671 /nfs/dbraw/zinc/99/56/71/345995671.db2.gz POTJDOYTDWULSV-VIFPVBQESA-N 0 0 224.304 0.771 10 0 BCAERN Cc1nn(C[C@H]2CC(=O)N(C)C2)cc1N ZINC000722735303 537929679 /nfs/dbraw/zinc/92/96/79/537929679.db2.gz QMBBUELVCKIZJF-QMMMGPOBSA-N 0 0 208.265 0.252 10 0 BCAERN CC1(C)CO[C@@H](CSC[C@@H](O)CO)C1 ZINC000601079176 346020599 /nfs/dbraw/zinc/02/05/99/346020599.db2.gz XGHJNVGUFNRNAY-DTWKUNHWSA-N 0 0 220.334 0.888 10 0 BCAERN CCOC(=O)c1nn(-c2ncccn2)c(N)c1C ZINC000082823081 537940936 /nfs/dbraw/zinc/94/09/36/537940936.db2.gz QZIOYJGMXWPUEA-UHFFFAOYSA-N 0 0 247.258 0.730 10 0 BCAERN COCC(C)(C)CCNCC(=O)OC ZINC000685960923 537944191 /nfs/dbraw/zinc/94/41/91/537944191.db2.gz HHNLQUKQFZHUKP-UHFFFAOYSA-N 0 0 203.282 0.812 10 0 BCAERN Cc1cnc(CN2C[C@@H](O)CC2=O)s1 ZINC000235932384 346172025 /nfs/dbraw/zinc/17/20/25/346172025.db2.gz CQJSOZPDKWVCJH-ZETCQYMHSA-N 0 0 212.274 0.545 10 0 BCAERN NC(=S)[C@H]1CCC[C@H]1NC(=O)C1CC1 ZINC000061886008 346172700 /nfs/dbraw/zinc/17/27/00/346172700.db2.gz LWAMPLUUHYIVGY-JGVFFNPUSA-N 0 0 212.318 0.967 10 0 BCAERN CCC(=O)N[C@H]1CCC[C@H]1C(N)=S ZINC000061885213 346173062 /nfs/dbraw/zinc/17/30/62/346173062.db2.gz IOKINZMVRXOMNC-RQJHMYQMSA-N 0 0 200.307 0.967 10 0 BCAERN Cc1n[nH]c(C)c1CC(=O)N1CC=CCN1 ZINC000628226558 346173353 /nfs/dbraw/zinc/17/33/53/346173353.db2.gz SSCRAVMUKGZELR-UHFFFAOYSA-N 0 0 220.276 0.472 10 0 BCAERN O=C(c1ccc2c(c1)OCCO2)N1CC=CCN1 ZINC000628227846 346176015 /nfs/dbraw/zinc/17/60/15/346176015.db2.gz VISVNWNZIXFZJD-UHFFFAOYSA-N 0 0 246.266 0.974 10 0 BCAERN Cc1cnc(C(=O)N2CC=CCN2)cn1 ZINC000628227940 346176171 /nfs/dbraw/zinc/17/61/71/346176171.db2.gz YHBJZKXEDWBGCF-UHFFFAOYSA-N 0 0 204.233 0.302 10 0 BCAERN Cc1cccc(C(=O)N2CC=CCN2)n1 ZINC000628225460 346176417 /nfs/dbraw/zinc/17/64/17/346176417.db2.gz AIPRGBXUQXJKIG-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN Cc1noc(CCC(=O)N2CC=CCN2)n1 ZINC000628225738 346177140 /nfs/dbraw/zinc/17/71/40/346177140.db2.gz MAZTWQTUXVDGLP-UHFFFAOYSA-N 0 0 222.248 0.214 10 0 BCAERN CNS(=O)(=O)[C@H](COC)c1ccccc1 ZINC000669374823 537951713 /nfs/dbraw/zinc/95/17/13/537951713.db2.gz BKSGXRGICNFWLV-SNVBAGLBSA-N 0 0 229.301 0.923 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)OCO2 ZINC000669374852 537951943 /nfs/dbraw/zinc/95/19/43/537951943.db2.gz BQVYQFFGWQTTGS-UHFFFAOYSA-N 0 0 215.230 0.204 10 0 BCAERN C[C@@H](COc1ccccc1)S(N)(=O)=O ZINC000669375167 537953266 /nfs/dbraw/zinc/95/32/66/537953266.db2.gz FUNQIAWPGRMGRO-QMMMGPOBSA-N 0 0 215.274 0.742 10 0 BCAERN CN1CCN(C)[C@H](Cc2nsc(Cl)n2)C1 ZINC000149873741 346162983 /nfs/dbraw/zinc/16/29/83/346162983.db2.gz LCSCDFHROPZQTO-SSDOTTSWSA-N 0 0 246.767 0.980 10 0 BCAERN Cc1cccc(-n2c(N)c(N)c(=O)[nH]c2=O)c1C ZINC000020354503 179000424 /nfs/dbraw/zinc/00/04/24/179000424.db2.gz DXBYEGGXSDDEAQ-UHFFFAOYSA-N 0 0 246.270 0.307 10 0 BCAERN NC(=O)CNc1cc(N)cc(Cl)n1 ZINC000236194339 346206013 /nfs/dbraw/zinc/20/60/13/346206013.db2.gz BBKGXEJYCKQSPL-UHFFFAOYSA-N 0 0 200.629 0.214 10 0 BCAERN CONS(=O)(=O)c1ccc(F)cc1 ZINC000062139359 346207136 /nfs/dbraw/zinc/20/71/36/346207136.db2.gz JANPLWMIHYQEBW-UHFFFAOYSA-N 0 0 205.210 0.665 10 0 BCAERN Cn1nnc(Br)c1C1(O)CCC1 ZINC000236078631 346189271 /nfs/dbraw/zinc/18/92/71/346189271.db2.gz HPOIHOPYSNDUHH-UHFFFAOYSA-N 0 0 232.081 0.949 10 0 BCAERN CNS(=O)(=O)Cc1ccoc1C(=O)OC ZINC000669375701 537955106 /nfs/dbraw/zinc/95/51/06/537955106.db2.gz RGWAGWTWJOAAOJ-UHFFFAOYSA-N 0 0 233.245 0.115 10 0 BCAERN Nc1cnc(Cl)nc1N1CCCO1 ZINC000236357849 346229774 /nfs/dbraw/zinc/22/97/74/346229774.db2.gz JDGMQPHBFVKEAV-UHFFFAOYSA-N 0 0 200.629 0.854 10 0 BCAERN CCCn1nccc1CS(=O)(=O)NC ZINC000669375820 537957600 /nfs/dbraw/zinc/95/76/00/537957600.db2.gz VTWACHUQYNZBND-UHFFFAOYSA-N 0 0 217.294 0.342 10 0 BCAERN Nc1cc(Sc2ncco2)nc(N)n1 ZINC000236350898 346231013 /nfs/dbraw/zinc/23/10/13/346231013.db2.gz FZOFQOBTHGRZIK-UHFFFAOYSA-N 0 0 209.234 0.780 10 0 BCAERN Nc1ncnc(NCCCO)c1Br ZINC000236361030 346232492 /nfs/dbraw/zinc/23/24/92/346232492.db2.gz CWUDMQDCNJUGMC-UHFFFAOYSA-N 0 0 247.096 0.616 10 0 BCAERN CCCn1cncc1CS(=O)(=O)NC ZINC000669375782 537957900 /nfs/dbraw/zinc/95/79/00/537957900.db2.gz UICHTBPWZWIDES-UHFFFAOYSA-N 0 0 217.294 0.342 10 0 BCAERN Nc1ncnc(OC2COC2)c1Br ZINC000236395877 346235246 /nfs/dbraw/zinc/23/52/46/346235246.db2.gz JGZUQVKWHFAJAS-UHFFFAOYSA-N 0 0 246.064 0.599 10 0 BCAERN NS(=O)(=O)[C@@H]1CC[C@H]2COCC[C@H]2C1 ZINC000669375781 537958153 /nfs/dbraw/zinc/95/81/53/537958153.db2.gz UHOMHRCBBRBEEP-XHNCKOQMSA-N 0 0 219.306 0.480 10 0 BCAERN NS(=O)(=O)Cc1cc(F)c(F)cc1F ZINC000236299930 346223470 /nfs/dbraw/zinc/22/34/70/346223470.db2.gz NDBWFKLJICGFFN-UHFFFAOYSA-N 0 0 225.191 0.892 10 0 BCAERN NC(=O)[C@H](N)c1ccc(F)cc1Cl ZINC000236300430 346223473 /nfs/dbraw/zinc/22/34/73/346223473.db2.gz OHTGDPIKCZJZMC-SSDOTTSWSA-N 0 0 202.616 0.964 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCCOC1)C(N)=S ZINC000062235465 346225548 /nfs/dbraw/zinc/22/55/48/346225548.db2.gz RPOTZESMHFSNHI-BQBZGAKWSA-N 0 0 216.306 0.204 10 0 BCAERN Cc1cccc(C(=O)N2CCN(C)CC2)c1N ZINC000021968538 179010471 /nfs/dbraw/zinc/01/04/71/179010471.db2.gz RLURBZHJPZBJRA-UHFFFAOYSA-N 0 0 233.315 0.965 10 0 BCAERN CCn1nc(C)c(CS(=O)(=O)NC)c1C ZINC000669376328 537961932 /nfs/dbraw/zinc/96/19/32/537961932.db2.gz OALJNOKACJXKCV-UHFFFAOYSA-N 0 0 231.321 0.569 10 0 BCAERN O=C1CNC(=O)N1Cc1ccc(Cl)nn1 ZINC000167416081 346246002 /nfs/dbraw/zinc/24/60/02/346246002.db2.gz BCTQGETUGJHQTC-UHFFFAOYSA-N 0 0 226.623 0.182 10 0 BCAERN CNS(=O)(=O)[C@@H]1C[C@@H](OC)C12CCC2 ZINC000669376215 537960651 /nfs/dbraw/zinc/96/06/51/537960651.db2.gz JVWDJNGBDFKMRW-HTQZYQBOSA-N 0 0 219.306 0.493 10 0 BCAERN COc1nccnc1C(=O)[C@H]1CCOC1 ZINC000167484178 346254116 /nfs/dbraw/zinc/25/41/16/346254116.db2.gz SATIUAAVRPDLAU-ZETCQYMHSA-N 0 0 208.217 0.704 10 0 BCAERN COc1nccnc1C(=O)[C@@H]1CCCO1 ZINC000167483841 346254385 /nfs/dbraw/zinc/25/43/85/346254385.db2.gz HZDPZEXLHJEOQK-ZETCQYMHSA-N 0 0 208.217 0.847 10 0 BCAERN CNS(=O)(=O)[C@H](C)C[C@@H]1CCCO1 ZINC000669376310 537960819 /nfs/dbraw/zinc/96/08/19/537960819.db2.gz NGDLHCRAQFYYAW-SFYZADRCSA-N 0 0 207.295 0.493 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cn(C)cn1 ZINC000669376516 537960911 /nfs/dbraw/zinc/96/09/11/537960911.db2.gz WJWLNUZBSMYANR-LURJTMIESA-N 0 0 203.267 0.030 10 0 BCAERN NS(=O)(=O)N1CC[C@H](O)c2ccccc21 ZINC000167505267 346256531 /nfs/dbraw/zinc/25/65/31/346256531.db2.gz JMHROUDLACYZDW-VIFPVBQESA-N 0 0 228.273 0.134 10 0 BCAERN CNS(=O)(=O)Cc1c(Cl)cnn1C ZINC000669376587 537961283 /nfs/dbraw/zinc/96/12/83/537961283.db2.gz ZDTVCUXYKCHTFB-UHFFFAOYSA-N 0 0 223.685 0.123 10 0 BCAERN Cc1cccc(C(=O)N[C@H](C)CO)c1N ZINC000035599188 179023775 /nfs/dbraw/zinc/02/37/75/179023775.db2.gz QQHCHGKXNNCVHZ-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN CO[C@@H]1CCC[C@H](NS(C)(=O)=O)C1 ZINC000148525124 346300219 /nfs/dbraw/zinc/30/02/19/346300219.db2.gz QUTRCKLCHPTLBM-JGVFFNPUSA-N 0 0 207.295 0.493 10 0 BCAERN CO[C@]1(C)CCN(CC(F)(F)CN)C1 ZINC000308580665 537965413 /nfs/dbraw/zinc/96/54/13/537965413.db2.gz PACMTWLOXDPWRE-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN COC[C@H]1CCN(CC(F)(F)CN)C1 ZINC000308567171 537965634 /nfs/dbraw/zinc/96/56/34/537965634.db2.gz IIBQVJFGCFXTAC-QMMMGPOBSA-N 0 0 208.252 0.549 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)C1CCCCC1 ZINC000110340943 323116513 /nfs/dbraw/zinc/11/65/13/323116513.db2.gz LOCMRGKOVOPMEA-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN CC[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110359877 323117087 /nfs/dbraw/zinc/11/70/87/323117087.db2.gz GRGBVHSVQSMPHP-ZJUUUORDSA-N 0 0 224.304 0.771 10 0 BCAERN O=C(NC1(CO)CCOCC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300708296 346344252 /nfs/dbraw/zinc/34/42/52/346344252.db2.gz FBYWRLDEUTWLJN-JGPRNRPPSA-N 0 0 239.315 0.690 10 0 BCAERN CN1CCC[C@H]1c1nccc(C(=O)[O-])n1 ZINC000669378678 537971351 /nfs/dbraw/zinc/97/13/51/537971351.db2.gz MLTRXCHPJVBHNV-QMMMGPOBSA-N 0 0 207.233 0.942 10 0 BCAERN COC(=O)c1cnc(CCSC)[nH]c1=O ZINC000669378503 537971429 /nfs/dbraw/zinc/97/14/29/537971429.db2.gz ISVXHVWLWNOFOB-UHFFFAOYSA-N 0 0 228.273 0.874 10 0 BCAERN OCC1N=NC(=S)N1N1CCCCC1 ZINC000148631412 346369431 /nfs/dbraw/zinc/36/94/31/346369431.db2.gz JKBPLVQYGXTMHS-UHFFFAOYSA-N 0 0 214.294 0.181 10 0 BCAERN Cc1cccc(CN2CC(=O)NC(=O)C2)c1 ZINC000049816631 179072179 /nfs/dbraw/zinc/07/21/79/179072179.db2.gz TUVHZJQKJHJPGK-UHFFFAOYSA-N 0 0 218.256 0.453 10 0 BCAERN COC(=O)C(=O)N1C[C@H](C)S[C@@H](C)C1 ZINC000159265466 346414242 /nfs/dbraw/zinc/41/42/42/346414242.db2.gz OMLUGCHDPMVKOD-BQBZGAKWSA-N 0 0 217.290 0.512 10 0 BCAERN CC[C@H](NCc1nc(CO)cs1)C(=O)OC ZINC000669379496 537979272 /nfs/dbraw/zinc/97/92/72/537979272.db2.gz DNMANCKXTCFVGZ-QMMMGPOBSA-N 0 0 244.316 0.677 10 0 BCAERN COC(=O)C(=O)N1CCC[C@H]1[C@H]1CCCCO1 ZINC000725241306 537979348 /nfs/dbraw/zinc/97/93/48/537979348.db2.gz JUMRHPNRQWNNOM-VHSXEESVSA-N 0 0 241.287 0.720 10 0 BCAERN COC(=O)c1cc(-n2cnnn2)ccc1C ZINC000148763695 346432826 /nfs/dbraw/zinc/43/28/26/346432826.db2.gz WWZXJXZRWGPFDB-UHFFFAOYSA-N 0 0 218.216 0.757 10 0 BCAERN CCNS(=O)(=O)c1ccc2oc(N)nc2c1 ZINC000725241668 537980430 /nfs/dbraw/zinc/98/04/30/537980430.db2.gz LWRUBYSSYPSXGW-UHFFFAOYSA-N 0 0 241.272 0.708 10 0 BCAERN C[C@@H]1C[C@@H](CO)CCN1C(=O)C1CC(=O)C1 ZINC000636395170 346458112 /nfs/dbraw/zinc/45/81/12/346458112.db2.gz ZCRBGTSJWTXYLP-BDAKNGLRSA-N 0 0 225.288 0.585 10 0 BCAERN C[C@@H](C(=O)NCC[C@H](O)CO)C(C)(C)C ZINC000725241684 537981991 /nfs/dbraw/zinc/98/19/91/537981991.db2.gz MNDUZGNSCJPJPM-IUCAKERBSA-N 0 0 217.309 0.528 10 0 BCAERN C[C@@H](C(=O)NCC[C@@H](O)CO)C(C)(C)C ZINC000725241683 537982103 /nfs/dbraw/zinc/98/21/03/537982103.db2.gz MNDUZGNSCJPJPM-DTWKUNHWSA-N 0 0 217.309 0.528 10 0 BCAERN Cc1cccc(CN[C@H](C)C(=O)N(C)C)n1 ZINC000051576480 179100229 /nfs/dbraw/zinc/10/02/29/179100229.db2.gz SKHJIPRLOLAULE-SNVBAGLBSA-N 0 0 221.304 0.956 10 0 BCAERN Cc1cccc(C[C@H]2NCCNC2=O)c1 ZINC000071508987 179105459 /nfs/dbraw/zinc/10/54/59/179105459.db2.gz OBUPQRWONPAPTE-LLVKDONJSA-N 0 0 204.273 0.626 10 0 BCAERN CC(C)Cn1cnc2c1cn[nH]c2=NN ZINC000725242235 537983531 /nfs/dbraw/zinc/98/35/31/537983531.db2.gz OYFTXEZLTDVQMC-UHFFFAOYSA-N 0 0 206.253 0.768 10 0 BCAERN Cc1cccc(N)c1C(=O)N(C)CC(=O)N(C)C ZINC000037269978 179119016 /nfs/dbraw/zinc/11/90/16/179119016.db2.gz ZKVTYZURAGPVSG-UHFFFAOYSA-N 0 0 249.314 0.737 10 0 BCAERN COCC[C@H](CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300808781 346537952 /nfs/dbraw/zinc/53/79/52/346537952.db2.gz FOJSTEOWTXPLNT-LMLFDSFASA-N 0 0 227.304 0.546 10 0 BCAERN CC[C@@H]([C@@H](C)O)n1cc(S(C)(=O)=O)cn1 ZINC000725242066 537982938 /nfs/dbraw/zinc/98/29/38/537982938.db2.gz DDEAJJBKXJWRMS-APPZFPTMSA-N 0 0 232.305 0.619 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N[C@H]1CCNC1=O ZINC000621036896 346555468 /nfs/dbraw/zinc/55/54/68/346555468.db2.gz URYOYNPDFVDOGK-CIUDSAMLSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1cccc(N)c1NC(=O)C[S@@](C)=O ZINC000040972071 179120713 /nfs/dbraw/zinc/12/07/13/179120713.db2.gz JBIGQTKLVJHCFO-HNNXBMFYSA-N 0 0 226.301 0.894 10 0 BCAERN CC(=O)CCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000201877951 346577071 /nfs/dbraw/zinc/57/70/71/346577071.db2.gz VBFKAJHEXRCJTJ-NXEZZACHSA-N 0 0 213.277 0.991 10 0 BCAERN Nc1cc(-c2nn3cnnc3s2)[nH]n1 ZINC000163879730 346580654 /nfs/dbraw/zinc/58/06/54/346580654.db2.gz BOSYYXIVIHBHCV-UHFFFAOYSA-N 0 0 207.222 0.158 10 0 BCAERN Cc1cccc(NS(N)(=O)=O)c1C ZINC000163923514 346582497 /nfs/dbraw/zinc/58/24/97/346582497.db2.gz FYPBZYOUMIETDC-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN COc1ccc(C)cc1NS(N)(=O)=O ZINC000163921539 346582939 /nfs/dbraw/zinc/58/29/39/346582939.db2.gz IVJPWSJXJQQDBK-UHFFFAOYSA-N 0 0 216.262 0.619 10 0 BCAERN NS(=O)(=O)Nc1cc(F)c(F)cc1F ZINC000163929681 346583325 /nfs/dbraw/zinc/58/33/25/346583325.db2.gz LPSKLZGJWZJTHM-UHFFFAOYSA-N 0 0 226.179 0.719 10 0 BCAERN COc1ccc(Cl)c(NS(N)(=O)=O)c1 ZINC000163932411 346583361 /nfs/dbraw/zinc/58/33/61/346583361.db2.gz RWAFNRRTYINROR-UHFFFAOYSA-N 0 0 236.680 0.964 10 0 BCAERN NC(=O)c1cccc(N)c1-n1cccn1 ZINC000164091347 346590274 /nfs/dbraw/zinc/59/02/74/346590274.db2.gz NGFXTOWULUYPKW-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN OCCOC1CCC2(CC1)OCCO2 ZINC000164143127 346592591 /nfs/dbraw/zinc/59/25/91/346592591.db2.gz GNUCFUZQHJZLNJ-UHFFFAOYSA-N 0 0 202.250 0.681 10 0 BCAERN O=C1NC[C@@H](COC2CCC(=O)CC2)O1 ZINC000164157672 346593162 /nfs/dbraw/zinc/59/31/62/346593162.db2.gz ZMYGDGRRRKTTCM-VIFPVBQESA-N 0 0 213.233 0.623 10 0 BCAERN COC1CCC2(C[NH2+]C[C@@H]2C(=O)[O-])CC1 ZINC000164337195 346601385 /nfs/dbraw/zinc/60/13/85/346601385.db2.gz AHPOGABCJRZWRR-INWMGODYSA-N 0 0 213.277 0.866 10 0 BCAERN CCOC(=O)C1=NN=C2C=CC(C)=CN2[C@@H]1O ZINC000585656090 346652907 /nfs/dbraw/zinc/65/29/07/346652907.db2.gz FSLLSNJYPVXQFM-SNVBAGLBSA-N 0 0 235.243 0.412 10 0 BCAERN CCOC(=O)C1=CN=C2C=C(C)C=CN2[C@H]1O ZINC000585656094 346653119 /nfs/dbraw/zinc/65/31/19/346653119.db2.gz BZIIIOKSDBJLGG-NSHDSACASA-N 0 0 234.255 0.940 10 0 BCAERN COC(=O)[C@H]1C(=O)Nc2cnc(F)cc21 ZINC000585656115 346653155 /nfs/dbraw/zinc/65/31/55/346653155.db2.gz YAYGEUMBYBATQU-SSDOTTSWSA-N 0 0 210.164 0.429 10 0 BCAERN CCOC(=O)C1=NN=C2C=C(C)C=CN2[C@H]1O ZINC000585656184 346653549 /nfs/dbraw/zinc/65/35/49/346653549.db2.gz XKJHESDVQDHWGQ-JTQLQIEISA-N 0 0 235.243 0.412 10 0 BCAERN OC[C@H](O)CSCc1cnns1 ZINC000308128032 346689693 /nfs/dbraw/zinc/68/96/93/346689693.db2.gz WCZJJVPMBCAJMW-YFKPBYRVSA-N 0 0 206.292 0.125 10 0 BCAERN CC(C)(CO)NC(=O)c1ccc2c(c1)COC2=O ZINC000038351706 347163094 /nfs/dbraw/zinc/16/30/94/347163094.db2.gz HNWLPTIKBKJXOX-UHFFFAOYSA-N 0 0 249.266 0.858 10 0 BCAERN CC[C@H](CO)N(C)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000382109259 347183545 /nfs/dbraw/zinc/18/35/45/347183545.db2.gz QOWUNAIVSGAXEW-AEJSXWLSSA-N 0 0 215.293 0.783 10 0 BCAERN CO[C@@H]([C@H](C)NC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000388278628 347286561 /nfs/dbraw/zinc/28/65/61/347286561.db2.gz KOGXHPGXNGFGSR-NMLBEHRDSA-N 0 0 240.303 0.052 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccoc1 ZINC000188847273 347290260 /nfs/dbraw/zinc/29/02/60/347290260.db2.gz AKJAQXDCQZQHSV-MRVPVSSYSA-N 0 0 222.244 0.630 10 0 BCAERN CNC(=S)NCCn1cc(Cl)cn1 ZINC000013770538 362804847 /nfs/dbraw/zinc/80/48/47/362804847.db2.gz VFVSTJDXMGGKBK-UHFFFAOYSA-N 0 0 218.713 0.630 10 0 BCAERN OC[C@H](O)CSC[C@@H]1CCCOC1 ZINC000388339413 347334000 /nfs/dbraw/zinc/33/40/00/347334000.db2.gz IYZLXMLXFZUAGX-BDAKNGLRSA-N 0 0 206.307 0.499 10 0 BCAERN CC(C)CNC(=O)NC[C@@H](N)C(F)(F)F ZINC000669380499 537989274 /nfs/dbraw/zinc/98/92/74/537989274.db2.gz OTGWESSXTOAUMW-ZCFIWIBFSA-N 0 0 227.230 0.831 10 0 BCAERN Cc1cccc2c1n(C)c(=O)c1n[nH]c(=O)n12 ZINC000101289149 179225319 /nfs/dbraw/zinc/22/53/19/179225319.db2.gz XVBNZFCOYSMFCV-UHFFFAOYSA-N 0 0 230.227 0.595 10 0 BCAERN CC1(C)C[NH+](C2(C(=O)[O-])CCOCC2)C1 ZINC000149612625 347372920 /nfs/dbraw/zinc/37/29/20/347372920.db2.gz SZGVIAGIMBRTKI-UHFFFAOYSA-N 0 0 213.277 0.962 10 0 BCAERN CCCCOC[C@@H](O)CN1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000193254376 347394025 /nfs/dbraw/zinc/39/40/25/347394025.db2.gz QNQMBNRDAYJEEU-LPEHRKFASA-N 0 0 241.287 0.169 10 0 BCAERN CCCCOC[C@@H](O)CN1C(=O)CN(C)C1=O ZINC000193253512 347394305 /nfs/dbraw/zinc/39/43/05/347394305.db2.gz BLDSRFJKPHYUJJ-VIFPVBQESA-N 0 0 244.291 0.058 10 0 BCAERN O=C(CO)Nc1ccc(Br)cn1 ZINC000036761513 347451704 /nfs/dbraw/zinc/45/17/04/347451704.db2.gz XGQFGOSSBJADAU-UHFFFAOYSA-N 0 0 231.049 0.775 10 0 BCAERN Cc1cccc2ncc(C(=O)NC3CC3)c(=O)n12 ZINC000033901651 179230979 /nfs/dbraw/zinc/23/09/79/179230979.db2.gz VALITZCLZVJAMH-UHFFFAOYSA-N 0 0 243.266 0.895 10 0 BCAERN Cc1cccc2ncc(C(N)=O)c(=O)n12 ZINC000000010761 179230984 /nfs/dbraw/zinc/23/09/84/179230984.db2.gz SMSPYNBHUOVNRR-UHFFFAOYSA-N 0 0 203.201 0.102 10 0 BCAERN COC(=O)[C@H](C)n1nnc(C)c1[Si](C)(C)C ZINC000203753458 347440008 /nfs/dbraw/zinc/44/00/08/347440008.db2.gz NIFHCUBMLXHORX-QMMMGPOBSA-N 0 0 241.367 0.866 10 0 BCAERN Cc1cccc2nc(C(=O)N[C@H](C)CO)cn21 ZINC000035203930 179228490 /nfs/dbraw/zinc/22/84/90/179228490.db2.gz JNBBOTIVOTXEPU-MRVPVSSYSA-N 0 0 233.271 0.753 10 0 BCAERN Cc1ncc(Cn2cnnc2CO)s1 ZINC000149703749 347459667 /nfs/dbraw/zinc/45/96/67/347459667.db2.gz NNNHMIQHENGLLE-UHFFFAOYSA-N 0 0 210.262 0.584 10 0 BCAERN CCS(=O)(=O)Nc1cnn2c1NCCC2 ZINC000669380438 537990561 /nfs/dbraw/zinc/99/05/61/537990561.db2.gz ZLNVQJXIPHVAML-UHFFFAOYSA-N 0 0 230.293 0.460 10 0 BCAERN Cc1scc(C(=O)N[C@@H]2CCNC2=O)c1C ZINC000616960534 347535388 /nfs/dbraw/zinc/53/53/88/347535388.db2.gz HBUZDIKWUAFCPO-SECBINFHSA-N 0 0 238.312 0.983 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H]1CCNC1=O ZINC000616961289 347536246 /nfs/dbraw/zinc/53/62/46/347536246.db2.gz URYOYNPDFVDOGK-HRDYMLBCSA-N 0 0 210.277 0.427 10 0 BCAERN CCC1(C(=O)N[C@@H]2CCNC2=O)CCCC1 ZINC000616962408 347537525 /nfs/dbraw/zinc/53/75/25/347537525.db2.gz LEXFILCXUPUAHC-SECBINFHSA-N 0 0 224.304 0.962 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)ccn1 ZINC000616959802 347539717 /nfs/dbraw/zinc/53/97/17/347539717.db2.gz WACNUNTZJDATNR-SECBINFHSA-N 0 0 219.244 0.008 10 0 BCAERN O=C(CC[C@H]1CCCCO1)N[C@@H]1CCNC1=O ZINC000616963834 347542236 /nfs/dbraw/zinc/54/22/36/347542236.db2.gz COOBPNZWZOMAES-NXEZZACHSA-N 0 0 240.303 0.340 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@@H]1Cc2ccccc21 ZINC000616963721 347542537 /nfs/dbraw/zinc/54/25/37/347542537.db2.gz BHHYGUVEHRRNLU-GHMZBOCLSA-N 0 0 230.267 0.331 10 0 BCAERN Cc1cccc(CC(=O)N[C@@H]2CCNC2=O)c1 ZINC000616964634 347543356 /nfs/dbraw/zinc/54/33/56/347543356.db2.gz MKIBNOXSZQPBKE-LLVKDONJSA-N 0 0 232.283 0.542 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCNC2=O)ccc1F ZINC000616964381 347543399 /nfs/dbraw/zinc/54/33/99/347543399.db2.gz IRDAGQSTIRRFEB-SNVBAGLBSA-N 0 0 236.246 0.752 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)N[C@H]1CCCOC1 ZINC000358924119 187378753 /nfs/dbraw/zinc/37/87/53/187378753.db2.gz XEVCADOLUBVTOP-UWVGGRQHSA-N 0 0 244.335 0.872 10 0 BCAERN COc1cc(C(=O)N[C@@H]2CCNC2=O)ccc1C ZINC000616969232 347549211 /nfs/dbraw/zinc/54/92/11/347549211.db2.gz JVKKREBCAZCYQY-SNVBAGLBSA-N 0 0 248.282 0.622 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CC=CCC1 ZINC000616969720 347549975 /nfs/dbraw/zinc/54/99/75/347549975.db2.gz PHMYBRKVOGAULM-DTWKUNHWSA-N 0 0 208.261 0.347 10 0 BCAERN Cc1ccccc1CC(=O)N[C@@H]1CCNC1=O ZINC000616971631 347550266 /nfs/dbraw/zinc/55/02/66/347550266.db2.gz TWHBDOUZTUMCFZ-LLVKDONJSA-N 0 0 232.283 0.542 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc2c(c1)CCC2 ZINC000616971321 347550373 /nfs/dbraw/zinc/55/03/73/347550373.db2.gz PLEYMIVENDRLDG-GFCCVEGCSA-N 0 0 244.294 0.794 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCNC1=O)C1CCC1 ZINC000616972457 347551320 /nfs/dbraw/zinc/55/13/20/347551320.db2.gz GKUJUAHLUDXMGK-VXNVDRBHSA-N 0 0 210.277 0.427 10 0 BCAERN Cc1ccccc1CN1C(=O)CNCC1=O ZINC000049816630 179272787 /nfs/dbraw/zinc/27/27/87/179272787.db2.gz JOCBUWPQTBZKAI-UHFFFAOYSA-N 0 0 218.256 0.453 10 0 BCAERN Nc1ncn(Cc2cn3ccsc3n2)n1 ZINC000148711926 537991549 /nfs/dbraw/zinc/99/15/49/537991549.db2.gz MHTLCEYTHJGONP-UHFFFAOYSA-N 0 0 220.261 0.618 10 0 BCAERN Cc1ccccc1CN1CCNCC1=O ZINC000016944223 179274640 /nfs/dbraw/zinc/27/46/40/179274640.db2.gz RGRQXBRWVFRFGQ-UHFFFAOYSA-N 0 0 204.273 0.927 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@]2(COC(C)(C)C2)N1 ZINC000669380946 537992118 /nfs/dbraw/zinc/99/21/18/537992118.db2.gz UAUCWJMTEPTPJU-GZMMTYOYSA-N 0 0 229.276 0.433 10 0 BCAERN N[C@@H](CNC(=O)C1CCC1)C(F)(F)F ZINC000669380798 537992718 /nfs/dbraw/zinc/99/27/18/537992718.db2.gz WPFZXYQXLPQNEN-LURJTMIESA-N 0 0 210.199 0.792 10 0 BCAERN Cc1ccccc1NC(=O)c1n[nH]c(N)n1 ZINC000055164424 179303931 /nfs/dbraw/zinc/30/39/31/179303931.db2.gz BDXOLYXAIUTXLA-UHFFFAOYSA-N 0 0 217.232 0.948 10 0 BCAERN C[C@H](c1ccccn1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000194831953 259398555 /nfs/dbraw/zinc/39/85/55/259398555.db2.gz HDUJJZSRHGHVME-ZJUUUORDSA-N 0 0 247.298 0.737 10 0 BCAERN CNS(=O)(=O)C[C@@H]1C[C@H]2CCC[C@@H]12 ZINC000669381713 537994629 /nfs/dbraw/zinc/99/46/29/537994629.db2.gz STEMCOUROBIHAX-HRDYMLBCSA-N 0 0 203.307 0.972 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1ccc(Cl)nn1 ZINC000036923436 347964698 /nfs/dbraw/zinc/96/46/98/347964698.db2.gz KJBATCOEWCEXMH-LURJTMIESA-N 0 0 226.667 0.584 10 0 BCAERN CC(C)(C)OC(=O)N(C[C@@H](O)CO)C1CC1 ZINC000669381782 537995608 /nfs/dbraw/zinc/99/56/08/537995608.db2.gz VHRKTTQJSRGAMB-SECBINFHSA-N 0 0 231.292 0.739 10 0 BCAERN COC(=O)Cc1ccc(N2CCOCC2=O)cc1 ZINC000725243988 537995713 /nfs/dbraw/zinc/99/57/13/537995713.db2.gz FRRBPLOWIQRWCS-UHFFFAOYSA-N 0 0 249.266 0.765 10 0 BCAERN C[C@@H]([NH2+][C@@H]1CCSC1)c1nncn1C ZINC000037016770 348014708 /nfs/dbraw/zinc/01/47/08/348014708.db2.gz IJTCHBFPAWRADZ-HTQZYQBOSA-N 0 0 212.322 0.971 10 0 BCAERN Nc1cc(NC(=O)CO)ccc1Cl ZINC000036949447 347978787 /nfs/dbraw/zinc/97/87/87/347978787.db2.gz YNKVOXZATOLWPG-UHFFFAOYSA-N 0 0 200.625 0.853 10 0 BCAERN O=C([O-])[C@H](CC1CC[NH2+]CC1)NC(=O)C1CC1 ZINC000616570834 348074557 /nfs/dbraw/zinc/07/45/57/348074557.db2.gz CVOFJQTWIPEGQZ-JTQLQIEISA-N 0 0 240.303 0.356 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)[C@@H]1CCCCO1 ZINC000669382208 537997444 /nfs/dbraw/zinc/99/74/44/537997444.db2.gz BQAQWWHVWHPPLX-OYNCUSHFSA-N 0 0 200.234 0.886 10 0 BCAERN CCCC(=O)N[C@@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616571026 348081651 /nfs/dbraw/zinc/08/16/51/348081651.db2.gz DMUQQNCUIAIUAV-JTQLQIEISA-N 0 0 242.319 0.746 10 0 BCAERN CC(C)N(C)C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000122476706 187387891 /nfs/dbraw/zinc/38/78/91/187387891.db2.gz OJYNUUVKQRDRPD-SECBINFHSA-N 0 0 237.307 0.643 10 0 BCAERN CCC[C@@H]1COC[C@]12O[C@@H]2C(=O)OC ZINC000669382441 537998525 /nfs/dbraw/zinc/99/85/25/537998525.db2.gz AVZHEDBRLCVBGY-MRTMQBJTSA-N 0 0 200.234 0.744 10 0 BCAERN COC(=O)[C@]1(C)O[C@]12CCC[C@@H]2OC ZINC000669382256 537999316 /nfs/dbraw/zinc/99/93/16/537999316.db2.gz CLTKLSHWQATUGM-HGNGGELXSA-N 0 0 200.234 0.886 10 0 BCAERN CC[C@H](C(N)=O)N1C[C@H](C)OC[C@H]1C ZINC000251263697 362852093 /nfs/dbraw/zinc/85/20/93/362852093.db2.gz YUGQIMQWNWADCQ-HRDYMLBCSA-N 0 0 200.282 0.360 10 0 BCAERN CC(=O)NC1CN(C(=O)c2ccc(C)c(O)c2)C1 ZINC000191482610 187391965 /nfs/dbraw/zinc/39/19/65/187391965.db2.gz QLPVSKAQYINJKN-UHFFFAOYSA-N 0 0 248.282 0.661 10 0 BCAERN O=S(=O)(CCC1CC1)NCC1CC(O)C1 ZINC000308831203 323179754 /nfs/dbraw/zinc/17/97/54/323179754.db2.gz UIXSZCNYMMGNCU-UHFFFAOYSA-N 0 0 233.333 0.477 10 0 BCAERN OC[C@@H]1COCCN1c1nsnc1Cl ZINC000159134458 348254101 /nfs/dbraw/zinc/25/41/01/348254101.db2.gz CDUZVQVDJRHBBA-RXMQYKEDSA-N 0 0 235.696 0.389 10 0 BCAERN CCN1C[C@@H](NC(=O)OC(C)C)CC1=O ZINC000391612428 323179532 /nfs/dbraw/zinc/17/95/32/323179532.db2.gz CRSKBEFKQVGRQU-QMMMGPOBSA-N 0 0 214.265 0.742 10 0 BCAERN COc1ccc(C[NH2+]CC(=O)[O-])c(OC)c1 ZINC000034613472 187392384 /nfs/dbraw/zinc/39/23/84/187392384.db2.gz AJVOIZUSHCYQHZ-UHFFFAOYSA-N 0 0 225.244 0.878 10 0 BCAERN O=C(NCC1CCCC1)[C@@H]1CSCN1 ZINC000037258793 348293970 /nfs/dbraw/zinc/29/39/70/348293970.db2.gz GTCZPEUGRILLIF-VIFPVBQESA-N 0 0 214.334 0.955 10 0 BCAERN CCc1n[nH]c(=S)n1CC(=O)NC ZINC000037225035 348272209 /nfs/dbraw/zinc/27/22/09/348272209.db2.gz XXWBESULIIMDGD-UHFFFAOYSA-N 0 0 200.267 0.249 10 0 BCAERN Cc1cccnc1N[C@@H]1CCS(=O)(=O)C1 ZINC000019813176 179395473 /nfs/dbraw/zinc/39/54/73/179395473.db2.gz DZVBKWLXXUJFJJ-SECBINFHSA-N 0 0 226.301 0.989 10 0 BCAERN CC(C)OCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000122082911 362909023 /nfs/dbraw/zinc/90/90/23/362909023.db2.gz DEHFRRCBVMRYMR-ZJUUUORDSA-N 0 0 215.293 0.831 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CO[C@H](C)C2 ZINC000669382594 538002676 /nfs/dbraw/zinc/00/26/76/538002676.db2.gz CBPYZOMVKHDPPY-FKTZTGRPSA-N 0 0 200.234 0.886 10 0 BCAERN CCSC1(CNC(=O)[C@@H]2COCCN2)CC1 ZINC000595984743 348419182 /nfs/dbraw/zinc/41/91/82/348419182.db2.gz BSYXXPAQRFYJCE-VIFPVBQESA-N 0 0 244.360 0.377 10 0 BCAERN CCCn1cc([C@]2(C)O[C@H]2C(=O)OC)nn1 ZINC000669382756 538004324 /nfs/dbraw/zinc/00/43/24/538004324.db2.gz CJXKQMJJUIFPQX-WPRPVWTQSA-N 0 0 225.248 0.475 10 0 BCAERN CO[C@@H]1C[C@H](C(N)=O)N(C(=O)OC(C)(C)C)C1 ZINC000113370022 323188204 /nfs/dbraw/zinc/18/82/04/323188204.db2.gz LQIVXFBGONNVSM-HTQZYQBOSA-N 0 0 244.291 0.496 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]1(C)c1cn(CC)nn1 ZINC000669383103 538006262 /nfs/dbraw/zinc/00/62/62/538006262.db2.gz GCYOCPLAUGSHAR-WPRPVWTQSA-N 0 0 225.248 0.475 10 0 BCAERN CCO[C@@H]1COCC[C@]12O[C@@H]2C(=O)OC ZINC000669383076 538006346 /nfs/dbraw/zinc/00/63/46/538006346.db2.gz MOBUPOLEUAKOCQ-MRTMQBJTSA-N 0 0 216.233 0.122 10 0 BCAERN CN(C)C(=O)N(O)S(=O)(=O)c1ccccc1 ZINC000584658014 490178640 /nfs/dbraw/zinc/17/86/40/490178640.db2.gz VVXSOVNZITYXQI-UHFFFAOYSA-N 0 0 244.272 0.748 10 0 BCAERN Cc1oc(=O)c(C)c2c1CC(CO)(CO)C2 ZINC000584658718 490179397 /nfs/dbraw/zinc/17/93/97/490179397.db2.gz LRZWXHVNYVGNNC-UHFFFAOYSA-N 0 0 224.256 0.326 10 0 BCAERN CC[C@@H]1COC[C@@]12O[C@]2(C)C(=O)OC ZINC000669383520 538008669 /nfs/dbraw/zinc/00/86/69/538008669.db2.gz ICPSHICLUWQQOT-SZEHBUNVSA-N 0 0 200.234 0.744 10 0 BCAERN Cc1cn(-c2ccc(N)c(C(N)=O)c2)cn1 ZINC000054967539 179557599 /nfs/dbraw/zinc/55/75/99/179557599.db2.gz PFBDDONSNICFIJ-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN COC(=O)[C@H](C)N[C@@H]1CO[C@H](C2CC2)C1 ZINC000597116253 348663138 /nfs/dbraw/zinc/66/31/38/348663138.db2.gz XGNAGKZZCJORCO-HGNGGELXSA-N 0 0 213.277 0.705 10 0 BCAERN COC(=O)[C@@H](C)N[C@H]1CO[C@@H](C2CC2)C1 ZINC000597118348 348663665 /nfs/dbraw/zinc/66/36/65/348663665.db2.gz XGNAGKZZCJORCO-SZEHBUNVSA-N 0 0 213.277 0.705 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12COC[C@H]2CC ZINC000669383552 538010300 /nfs/dbraw/zinc/01/03/00/538010300.db2.gz JEXGTKIKCKYEJV-KHQFGBGNSA-N 0 0 200.234 0.744 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]1(C)c1cnn(C)c1 ZINC000669383889 538013147 /nfs/dbraw/zinc/01/31/47/538013147.db2.gz WTLNERBWWKCCGX-WDEREUQCSA-N 0 0 224.260 0.987 10 0 BCAERN CCc1cc(Cn2cnc(N)c2)n(C)n1 ZINC000725247224 538012092 /nfs/dbraw/zinc/01/20/92/538012092.db2.gz CKUINELYHQSWFL-UHFFFAOYSA-N 0 0 205.265 0.810 10 0 BCAERN CC(C)CNC(=O)[C@@H](C)n1cnc(N)c1 ZINC000725247549 538012660 /nfs/dbraw/zinc/01/26/60/538012660.db2.gz QCUCXZZHXKUZGC-MRVPVSSYSA-N 0 0 210.281 0.799 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CC[C@H]2OC ZINC000669384450 538015025 /nfs/dbraw/zinc/01/50/25/538015025.db2.gz WHSPDTUALQBISM-DTLFHODZSA-N 0 0 206.625 0.672 10 0 BCAERN CCn1cc([C@]2(C)O[C@H]2C(=O)OC)nn1 ZINC000669384432 538015122 /nfs/dbraw/zinc/01/51/22/538015122.db2.gz VXYAEAVWKBVWNV-CBAPKCEASA-N 0 0 211.221 0.085 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@@]12CC[C@H]2OC ZINC000669384452 538015169 /nfs/dbraw/zinc/01/51/69/538015169.db2.gz WHSPDTUALQBISM-NJUXHZRNSA-N 0 0 206.625 0.672 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CO[C@H](CC)C2 ZINC000669384602 538017037 /nfs/dbraw/zinc/01/70/37/538017037.db2.gz YMOGZKKUIRDFRV-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN CCOC(=O)[C@@H](CC(=O)[C@H]1CCOC1)C(C)=O ZINC000725248514 538016164 /nfs/dbraw/zinc/01/61/64/538016164.db2.gz WOIJLXTXEFOAAW-UWVGGRQHSA-N 0 0 242.271 0.750 10 0 BCAERN Nc1nc(Br)n(C2CCOCC2)n1 ZINC000725248539 538016693 /nfs/dbraw/zinc/01/66/93/538016693.db2.gz RVHOBNOWJBVMQC-UHFFFAOYSA-N 0 0 247.096 0.974 10 0 BCAERN Cc1cc(=O)n([C@@H]2CCOC2=O)cc1N ZINC000725248986 538018751 /nfs/dbraw/zinc/01/87/51/538018751.db2.gz HYPMJFWRIGOHSE-MRVPVSSYSA-N 0 0 208.217 0.227 10 0 BCAERN NOC1(CC(=O)[O-])CC[NH+](C2CC2)CC1 ZINC000669385047 538018988 /nfs/dbraw/zinc/01/89/88/538018988.db2.gz VGGPGFHZWSJUQT-UHFFFAOYSA-N 0 0 214.265 0.348 10 0 BCAERN CC(C)C[C@H]1NC(=O)C2(CCCC2)NC1=O ZINC000003799353 187410931 /nfs/dbraw/zinc/41/09/31/187410931.db2.gz GGDUYBVMZSUBIU-SECBINFHSA-N 0 0 224.304 0.960 10 0 BCAERN CC(=O)CC(=O)N[C@@H](C)C(=O)N1CCCCC1 ZINC000037790734 187424612 /nfs/dbraw/zinc/42/46/12/187424612.db2.gz WBUAVJCATOEXBU-JTQLQIEISA-N 0 0 240.303 0.483 10 0 BCAERN CC(C)n1ccc(CS(N)(=O)=O)n1 ZINC000082866500 538024225 /nfs/dbraw/zinc/02/42/25/538024225.db2.gz ZRRFIMHJVAUJFU-UHFFFAOYSA-N 0 0 203.267 0.253 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1cc(N)nn1 ZINC000725249934 538023570 /nfs/dbraw/zinc/02/35/70/538023570.db2.gz QRIGMCQDSUUACC-ZCFIWIBFSA-N 0 0 211.269 0.336 10 0 BCAERN Nc1cccn(Cc2cscn2)c1=O ZINC000725250091 538024741 /nfs/dbraw/zinc/02/47/41/538024741.db2.gz XSHPRPJLJCSTPQ-UHFFFAOYSA-N 0 0 207.258 0.935 10 0 BCAERN C[C@H](Cn1cc(N)c(=O)[nH]c1=O)C1CC1 ZINC000725250142 538025039 /nfs/dbraw/zinc/02/50/39/538025039.db2.gz ZXPRYSAJZQEIHQ-ZCFIWIBFSA-N 0 0 209.249 0.577 10 0 BCAERN CCOC(=O)C[C@H](O)CN1[C@H](C)COC[C@@H]1C ZINC000599299904 349141143 /nfs/dbraw/zinc/14/11/43/349141143.db2.gz POEVRGDPWHVASX-AXFHLTTASA-N 0 0 245.319 0.410 10 0 BCAERN COC(=O)CCCCN1CCO[C@H](CO)C1 ZINC000599309580 349144252 /nfs/dbraw/zinc/14/42/52/349144252.db2.gz ZOGUMUMDNHCKPX-JTQLQIEISA-N 0 0 231.292 0.023 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCCC[C@H]2O)c1 ZINC000725252013 538032383 /nfs/dbraw/zinc/03/23/83/538032383.db2.gz OBYYUBIXALGLTE-VHSXEESVSA-N 0 0 244.316 0.763 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCCC[C@H]2OC ZINC000300214630 538032657 /nfs/dbraw/zinc/03/26/57/538032657.db2.gz TUGNPTQIUATVIZ-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN CC(C)n1ncnc1Cn1ncc(N)n1 ZINC000725251018 538029308 /nfs/dbraw/zinc/02/93/08/538029308.db2.gz VXUXVGBHPPYQSQ-UHFFFAOYSA-N 0 0 207.241 0.081 10 0 BCAERN O=C([O-])C[NH2+][C@H]1C2CCN(CC2)C12CC2 ZINC000616579531 349160200 /nfs/dbraw/zinc/16/02/00/349160200.db2.gz UPVPCSRKJXYUOJ-JTQLQIEISA-N 0 0 210.277 0.287 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@@H]3CCC[C@@H]3O2)n1 ZINC000725251113 538029432 /nfs/dbraw/zinc/02/94/32/538029432.db2.gz XEDUXSCEYCSBCR-CIUDSAMLSA-N 0 0 208.265 0.818 10 0 BCAERN Cc1csc(=O)n1CCn1ncc(N)n1 ZINC000725251142 538030117 /nfs/dbraw/zinc/03/01/17/538030117.db2.gz XMOFELBUYWJEQB-UHFFFAOYSA-N 0 0 225.277 0.092 10 0 BCAERN N[C@]1(c2nccs2)CCS(=O)(=O)C1 ZINC000062963229 349292315 /nfs/dbraw/zinc/29/23/15/349292315.db2.gz CWSGXESRYHFUJH-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN CO[C@@H](c1ccc(O)cc1)[C@H]([NH3+])C(=O)[O-] ZINC000059756822 349252648 /nfs/dbraw/zinc/25/26/48/349252648.db2.gz GGCZGJOSDPRIIM-IUCAKERBSA-N 0 0 211.217 0.492 10 0 BCAERN Cc1n[nH]c(C)c1NC(=O)[C@@H]1COCCO1 ZINC000036733649 179827442 /nfs/dbraw/zinc/82/74/42/179827442.db2.gz RRVZPTOJTLHZEF-QMMMGPOBSA-N 0 0 225.248 0.380 10 0 BCAERN Cc1n[nH]cc1CNS(=O)(=O)C(C)C ZINC000038012190 179854718 /nfs/dbraw/zinc/85/47/18/179854718.db2.gz KPQSEFPEDDDTQK-UHFFFAOYSA-N 0 0 217.294 0.546 10 0 BCAERN CC(=O)N1c2ccccc2NC[C@H]1CO ZINC000616584219 349334985 /nfs/dbraw/zinc/33/49/85/349334985.db2.gz JCNWKSWDTCDXMF-VIFPVBQESA-N 0 0 206.245 0.826 10 0 BCAERN CSC[C@H](C)C(=O)NCC1CC(O)C1 ZINC000300834211 349357784 /nfs/dbraw/zinc/35/77/84/349357784.db2.gz HUGFNBRIQLCRJB-UEJVZZJDSA-N 0 0 217.334 0.873 10 0 BCAERN C[C@@H]1CN(c2cc(C#N)cnn2)C[C@@H](C)O1 ZINC000396996559 350028586 /nfs/dbraw/zinc/02/85/86/350028586.db2.gz QVFLWNOOHHSFQM-RKDXNWHRSA-N 0 0 218.260 0.962 10 0 BCAERN CC(=O)[C@@]12C=C[C@@H](CC1)[C@H]1C(=O)OC(=O)[C@H]12 ZINC000257352279 349416509 /nfs/dbraw/zinc/41/65/09/349416509.db2.gz KFLPXEJCCYFRLV-KIKITERTSA-N 0 0 220.224 0.857 10 0 BCAERN O=C1CNC(=O)[C@H](CC2CCCCC2)N1 ZINC000217879861 350076063 /nfs/dbraw/zinc/07/60/63/350076063.db2.gz QQBJTXPCDXAUHC-VIFPVBQESA-N 0 0 210.277 0.571 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1CC[C@H](C)O1)[C@H](C)O ZINC000395738044 323240806 /nfs/dbraw/zinc/24/08/06/323240806.db2.gz IUOTZBDZTGMHKB-XKNYDFJKSA-N 0 0 215.293 0.830 10 0 BCAERN C[C@@H]1CCC[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000070836072 191003501 /nfs/dbraw/zinc/00/35/01/191003501.db2.gz JPXJQXPXZPNAER-HTQZYQBOSA-N 0 0 223.276 0.557 10 0 BCAERN Brc1cnc(-n2cnnn2)nc1 ZINC000222101508 350082386 /nfs/dbraw/zinc/08/23/86/350082386.db2.gz TYNBQKHYTUEJOM-UHFFFAOYSA-N 0 0 227.025 0.215 10 0 BCAERN CO[C@H](O)Cn1c(=O)ccc2ncccc21 ZINC000309149314 350107501 /nfs/dbraw/zinc/10/75/01/350107501.db2.gz PFBITUUEUIMOMO-NSHDSACASA-N 0 0 220.228 0.361 10 0 BCAERN Nc1nc(CC(=O)N2CCCO2)cs1 ZINC000228024861 350085908 /nfs/dbraw/zinc/08/59/08/350085908.db2.gz AWMAFHKMKYMHHV-UHFFFAOYSA-N 0 0 213.262 0.432 10 0 BCAERN Cc1nc(N)sc1S[C@@H]1CC(=O)NC1=O ZINC000102671542 180000501 /nfs/dbraw/zinc/00/05/01/180000501.db2.gz VVKJRZUATIUOBD-SCSAIBSYSA-N 0 0 243.313 0.541 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@@H]1C ZINC000218448729 350093412 /nfs/dbraw/zinc/09/34/12/350093412.db2.gz XGRVNQWUEPFHCK-DJLDLDEBSA-N 0 0 201.266 0.959 10 0 BCAERN Cc1nc([C@@H](C)NCC(N)=O)c(C)s1 ZINC000020083452 180034408 /nfs/dbraw/zinc/03/44/08/180034408.db2.gz REYOBPQDBKYWNO-RXMQYKEDSA-N 0 0 213.306 0.896 10 0 BCAERN Cc1nc(Br)c([C@H]([NH3+])C(=O)[O-])[nH]1 ZINC000082342605 180052505 /nfs/dbraw/zinc/05/25/05/180052505.db2.gz ACSIMLUTZBRVPN-VKHMYHEASA-N 0 0 234.053 0.565 10 0 BCAERN Cc1nc2[nH]nc(Br)c2c(=O)[nH]1 ZINC000089222638 180059838 /nfs/dbraw/zinc/05/98/38/180059838.db2.gz TVHDWXFEGVXMNE-UHFFFAOYSA-N 0 0 229.037 0.717 10 0 BCAERN COC(=O)Cc1cc(N2CC(F)C2)cc[nH+]1 ZINC000219514929 350129553 /nfs/dbraw/zinc/12/95/53/350129553.db2.gz PLTLSESHXPBQCQ-UHFFFAOYSA-N 0 0 224.235 0.955 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C[C@@H]1C ZINC000132495914 191032603 /nfs/dbraw/zinc/03/26/03/191032603.db2.gz RDIYWTXTWCOREL-KXUCPTDWSA-N 0 0 224.304 0.627 10 0 BCAERN COC(=O)[C@H](N)[C@H](C)n1ncc(Cl)c1C ZINC000725256167 538055528 /nfs/dbraw/zinc/05/55/28/538055528.db2.gz XTXPSFBBUUSDFJ-POYBYMJQSA-N 0 0 231.683 0.906 10 0 BCAERN CC[NH2+][C@H](C(=O)[O-])[C@H](C)n1nccc1C ZINC000725256138 538055565 /nfs/dbraw/zinc/05/55/65/538055565.db2.gz VQAVVSXLUBUETJ-IUCAKERBSA-N 0 0 211.265 0.815 10 0 BCAERN COC(=O)[C@H]1c2cc(N)ccc2N(C)C1=O ZINC000725256263 538056507 /nfs/dbraw/zinc/05/65/07/538056507.db2.gz ZSYSTADVFOXVIH-VIFPVBQESA-N 0 0 220.228 0.502 10 0 BCAERN C[C@@H](c1ccc2c(c1)OCCO2)S(N)(=O)=O ZINC000050350246 538056729 /nfs/dbraw/zinc/05/67/29/538056729.db2.gz QNNKELBSQFEQLZ-ZETCQYMHSA-N 0 0 243.284 0.807 10 0 BCAERN Cc1noc(C[C@@H](O)c2ccnn2C)n1 ZINC000725257358 538062518 /nfs/dbraw/zinc/06/25/18/538062518.db2.gz ONSKAORPFGVMER-MRVPVSSYSA-N 0 0 208.221 0.388 10 0 BCAERN Cc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccn[nH]1 ZINC000081579152 180111002 /nfs/dbraw/zinc/11/10/02/180111002.db2.gz MFNBKWUWCWVGMB-QMMMGPOBSA-N 0 0 246.274 0.575 10 0 BCAERN Cc1nc2n(c1S(N)(=O)=O)CCCCC2 ZINC000238854745 180111299 /nfs/dbraw/zinc/11/12/99/180111299.db2.gz PBGFFAHBNUQNBZ-UHFFFAOYSA-N 0 0 229.305 0.565 10 0 BCAERN CCCCOCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000133502743 191040513 /nfs/dbraw/zinc/04/05/13/191040513.db2.gz BWQXQXCQMISDML-JTQLQIEISA-N 0 0 242.319 0.446 10 0 BCAERN Cn1cncc1CCCSC[C@@H](O)CO ZINC000314141853 350167220 /nfs/dbraw/zinc/16/72/20/350167220.db2.gz GJSCIYCJOARIIC-JTQLQIEISA-N 0 0 230.333 0.439 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ncccc1N ZINC000392910744 350182048 /nfs/dbraw/zinc/18/20/48/350182048.db2.gz CHUZTJAGYMPIAD-CBAPKCEASA-N 0 0 248.286 0.061 10 0 BCAERN Cc1nc[nH]c1CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000334147832 180119372 /nfs/dbraw/zinc/11/93/72/180119372.db2.gz FGDJQQIGVFGUJH-ZETCQYMHSA-N 0 0 244.245 0.332 10 0 BCAERN Cc1ncc(N)cc1C(=O)N1CCCC[C@H]1CO ZINC000038095203 180164713 /nfs/dbraw/zinc/16/47/13/180164713.db2.gz CXKFVSCTSARFAR-NSHDSACASA-N 0 0 249.314 0.959 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C=NN[C@@]2(O)C1 ZINC000105640230 191067924 /nfs/dbraw/zinc/06/79/24/191067924.db2.gz RHQNBUOAURLQOG-OIBJUYFYSA-N 0 0 227.264 0.131 10 0 BCAERN Cc1cnn(CCNC(=O)Nc2cccnn2)c1 ZINC000151971801 538069171 /nfs/dbraw/zinc/06/91/71/538069171.db2.gz ZTKVUPNCNALHDZ-UHFFFAOYSA-N 0 0 246.274 0.803 10 0 BCAERN CC[C@H](C)NC(=O)NC[C@H]1CN(CC)CCO1 ZINC000604805414 350189223 /nfs/dbraw/zinc/18/92/23/350189223.db2.gz MOLNWYLPTUUUAY-QWRGUYRKSA-N 0 0 243.351 0.805 10 0 BCAERN Cc1nccc(-c2nnc3ncnn3c2C)n1 ZINC000072452351 180180190 /nfs/dbraw/zinc/18/01/90/180180190.db2.gz LCCBRWMCMQGJOJ-UHFFFAOYSA-N 0 0 227.231 0.593 10 0 BCAERN Cc1nccn1-c1ncccc1C(N)=O ZINC000104296953 180229862 /nfs/dbraw/zinc/22/98/62/180229862.db2.gz CCXBMLILKIQGOG-UHFFFAOYSA-N 0 0 202.217 0.675 10 0 BCAERN CC(C)(O)CCn1nc(N)nc1Br ZINC000231802191 538075965 /nfs/dbraw/zinc/07/59/65/538075965.db2.gz WDPMUQYJFCCVMU-UHFFFAOYSA-N 0 0 249.112 0.784 10 0 BCAERN Cc1nc2c(cnn2C2C[NH2+]C2)cc1C(=O)[O-] ZINC000725258901 538077618 /nfs/dbraw/zinc/07/76/18/538077618.db2.gz JLTCGSAEJWKCCS-UHFFFAOYSA-N 0 0 232.243 0.582 10 0 BCAERN CC(C)(C)NC(=O)N=S1(=O)CCNCC1 ZINC000725260975 538085087 /nfs/dbraw/zinc/08/50/87/538085087.db2.gz BZZLVAJJNFTKBN-UHFFFAOYSA-N 0 0 233.337 0.566 10 0 BCAERN CC(C)N(Cc1noc(CN)n1)C1CC1 ZINC000261557524 535121618 /nfs/dbraw/zinc/12/16/18/535121618.db2.gz XHNLLAXMKTUGLS-UHFFFAOYSA-N 0 0 210.281 0.901 10 0 BCAERN Cc1nccn1CCSC[C@H](O)CO ZINC000086660256 180261472 /nfs/dbraw/zinc/26/14/72/180261472.db2.gz CZOSJBPPACLMBQ-SECBINFHSA-N 0 0 216.306 0.278 10 0 BCAERN NOCc1cn(Cc2ccc(F)cc2)nn1 ZINC000725260471 538082421 /nfs/dbraw/zinc/08/24/21/538082421.db2.gz TVMSKQRXTJOONU-UHFFFAOYSA-N 0 0 222.223 0.856 10 0 BCAERN Cc1nccn1Cc1ccc(C(N)=O)cc1N ZINC000037273788 180269655 /nfs/dbraw/zinc/26/96/55/180269655.db2.gz ZMHKLDFYINTMKX-UHFFFAOYSA-N 0 0 230.271 0.921 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)NCCCCO ZINC000193293442 180334945 /nfs/dbraw/zinc/33/49/45/180334945.db2.gz KHKZTMLWKVZFJJ-UHFFFAOYSA-N 0 0 225.292 0.539 10 0 BCAERN O=C(c1ccnnc1)N1CCC(=O)CC1 ZINC000159457095 350393886 /nfs/dbraw/zinc/39/38/86/350393886.db2.gz SQDKDTDVVBNPKI-UHFFFAOYSA-N 0 0 205.217 0.282 10 0 BCAERN CN(C)S(=O)(=O)Nc1ccc2nccn2c1 ZINC000074859504 490506679 /nfs/dbraw/zinc/50/66/79/490506679.db2.gz UBNTWXXKLVAJAG-UHFFFAOYSA-N 0 0 240.288 0.553 10 0 BCAERN Cc1ccc(C(=O)[C@]2(N)CCOC2)cn1 ZINC000226469122 350434091 /nfs/dbraw/zinc/43/40/91/350434091.db2.gz RSOWGIHVDQYHGS-NSHDSACASA-N 0 0 206.245 0.691 10 0 BCAERN Cc1nn(C)c(C)c1NC(=O)c1cn(C)nn1 ZINC000082279547 180343864 /nfs/dbraw/zinc/34/38/64/180343864.db2.gz KIFKYBGGSXJINS-UHFFFAOYSA-N 0 0 234.263 0.418 10 0 BCAERN Cc1nn(C)c(N[C@@H]2CC[N@H+](C)C2)c1C(=O)[O-] ZINC000104320296 180360403 /nfs/dbraw/zinc/36/04/03/180360403.db2.gz SMEQAFPOQFAPII-MRVPVSSYSA-N 0 0 238.291 0.543 10 0 BCAERN Cc1nn(C)c(N(C)C[C@H]2CCCO2)c1N ZINC000042463714 180352276 /nfs/dbraw/zinc/35/22/76/180352276.db2.gz WABRFRSNOGILPT-SECBINFHSA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N)c1C(=O)N1CCCCO1 ZINC000309300303 180352937 /nfs/dbraw/zinc/35/29/37/180352937.db2.gz TUGKQHHIGDAETE-UHFFFAOYSA-N 0 0 224.264 0.478 10 0 BCAERN CNC(=O)c1ncn2c1N[C@H](C(F)(F)F)CC2 ZINC000725264762 538091927 /nfs/dbraw/zinc/09/19/27/538091927.db2.gz BSFVXDPAYSENCS-YFKPBYRVSA-N 0 0 248.208 0.989 10 0 BCAERN Cc1nn(C)c(N2CCC[C@@H]2CO)c1N ZINC000042433960 180354918 /nfs/dbraw/zinc/35/49/18/180354918.db2.gz HVCMPNCLUZGXAA-MRVPVSSYSA-N 0 0 210.281 0.272 10 0 BCAERN Cc1nn(C)c(N2C[C@@H](C)O[C@H](C)C2)c1N ZINC000036748912 180356950 /nfs/dbraw/zinc/35/69/50/180356950.db2.gz IRPPOETXFVOREC-HTQZYQBOSA-N 0 0 224.308 0.924 10 0 BCAERN CC(C)C[NH+]1CCN(C[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000725265267 538092069 /nfs/dbraw/zinc/09/20/69/538092069.db2.gz VOIHUGKREAWHEG-RYUDHWBXSA-N 0 0 240.347 0.981 10 0 BCAERN Nc1cnc(NCCn2ccnn2)s1 ZINC000226751591 350451960 /nfs/dbraw/zinc/45/19/60/350451960.db2.gz KZLFNVGMMGZEOQ-UHFFFAOYSA-N 0 0 210.266 0.429 10 0 BCAERN [NH3+][C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)[C@H]1C[C@@H]1C(=O)[O-])C2 ZINC000725265737 538093894 /nfs/dbraw/zinc/09/38/94/538093894.db2.gz YAMMGDRFUBUAKT-SVSWQMSJSA-N 0 0 238.287 0.045 10 0 BCAERN Cc1nn(C2CCCC2)c(N)c1C(N)=O ZINC000034553131 350471256 /nfs/dbraw/zinc/47/12/56/350471256.db2.gz ZYRBWJZUEGPDLZ-UHFFFAOYSA-N 0 0 208.265 0.988 10 0 BCAERN Cc1nn(CCC(=O)NC(C)C)c(C)c1N ZINC000054048421 180387505 /nfs/dbraw/zinc/38/75/05/180387505.db2.gz UOMRHQPLAYZYRW-UHFFFAOYSA-N 0 0 224.308 0.997 10 0 BCAERN Cc1nn(C[C@@](C)([NH3+])C(=O)[O-])c(C)c1C ZINC000045437940 180390743 /nfs/dbraw/zinc/39/07/43/180390743.db2.gz KJINMJHQUUHERL-SNVBAGLBSA-N 0 0 211.265 0.610 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1S(=O)(=O)N1CCCC1 ZINC000384797643 350536294 /nfs/dbraw/zinc/53/62/94/350536294.db2.gz XBYZSQMEEONIAF-ZJUUUORDSA-N 0 0 248.348 0.172 10 0 BCAERN CO[C@@]1(C(=O)N(C)Cc2cn[nH]c2)CCOC1 ZINC000401653777 490583565 /nfs/dbraw/zinc/58/35/65/490583565.db2.gz QVCHXHNPONMKIP-NSHDSACASA-N 0 0 239.275 0.174 10 0 BCAERN O=S(=O)(N1CC[C@H](CO)C1)C(F)(F)F ZINC000051886174 350543356 /nfs/dbraw/zinc/54/33/56/350543356.db2.gz ITASZMBDXCOBKM-YFKPBYRVSA-N 0 0 233.211 0.150 10 0 BCAERN COC(=O)[C@@H](N)CCOc1ccccc1 ZINC000062550171 350547816 /nfs/dbraw/zinc/54/78/16/350547816.db2.gz LXMVWXHZKLGRNS-JTQLQIEISA-N 0 0 209.245 0.956 10 0 BCAERN CCNC(=O)[C@@H]1CCc2nc(C)[nH]c2C1 ZINC000220579448 490616458 /nfs/dbraw/zinc/61/64/58/490616458.db2.gz RQUQFXSCPTZLPJ-MRVPVSSYSA-N 0 0 207.277 0.959 10 0 BCAERN Cc1nc2c([nH]1)C[C@H](C(=O)NC[C@@H](C)O)CC2 ZINC000220581709 490618117 /nfs/dbraw/zinc/61/81/17/490618117.db2.gz BUKUWPKVXXGKSA-VXNVDRBHSA-N 0 0 237.303 0.320 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H](C)n1cncn1 ZINC000725266522 538095993 /nfs/dbraw/zinc/09/59/93/538095993.db2.gz ITEFZAIGKAYOLC-LURJTMIESA-N 0 0 236.235 0.182 10 0 BCAERN CCn1cc([C@@H]2OCC[C@H]2NC(C)=O)cn1 ZINC000623079371 350593350 /nfs/dbraw/zinc/59/33/50/350593350.db2.gz XBWSGDIUKJZCEQ-MNOVXSKESA-N 0 0 223.276 0.869 10 0 BCAERN OCCN1CCOCC[C@H]1c1ccon1 ZINC000616596962 350638692 /nfs/dbraw/zinc/63/86/92/350638692.db2.gz BFEQQNQVKXXYMF-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN Cc1nnsc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000084225933 180455650 /nfs/dbraw/zinc/45/56/50/180455650.db2.gz ZHGALIRSEUGEQE-HTQZYQBOSA-N 0 0 241.316 0.737 10 0 BCAERN CC(=O)c1ccc(NC[C@@H](O)CO)cc1 ZINC000041570842 187458881 /nfs/dbraw/zinc/45/88/81/187458881.db2.gz UTEMKVWXXWVYJA-LLVKDONJSA-N 0 0 209.245 0.654 10 0 BCAERN C[C@@H]1C(=O)NCCN1c1ccc(C=O)o1 ZINC000082475559 538097890 /nfs/dbraw/zinc/09/78/90/538097890.db2.gz JYGZKVXTKYHQCS-SSDOTTSWSA-N 0 0 208.217 0.417 10 0 BCAERN OCCN1CCOCC[C@H]1c1ccnnc1 ZINC000616597493 350651819 /nfs/dbraw/zinc/65/18/19/350651819.db2.gz ISXLAEVSMIEHTR-NSHDSACASA-N 0 0 223.276 0.232 10 0 BCAERN CS(=O)(=O)N1c2ccccc2CC[C@H]1CO ZINC000616596292 350632419 /nfs/dbraw/zinc/63/24/19/350632419.db2.gz PZNUSWJBQDJXSD-JTQLQIEISA-N 0 0 241.312 0.760 10 0 BCAERN OCCN1CCOCC[C@H]1c1cnco1 ZINC000616597003 350635916 /nfs/dbraw/zinc/63/59/16/350635916.db2.gz DBRAGUXFDLKKPK-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN Cc1noc(CCC(=O)N2CCOC[C@@H]2C)n1 ZINC000097250850 180480380 /nfs/dbraw/zinc/48/03/80/180480380.db2.gz QAJCXBXVMWQTAB-QMMMGPOBSA-N 0 0 239.275 0.558 10 0 BCAERN CC[C@@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000112447445 350654785 /nfs/dbraw/zinc/65/47/85/350654785.db2.gz QSAXHJDPYODXCU-DTWKUNHWSA-N 0 0 210.277 0.524 10 0 BCAERN Cc1noc(CNc2nccn(C3CC3)c2=O)n1 ZINC000061763914 180490033 /nfs/dbraw/zinc/49/00/33/180490033.db2.gz KAWVKKDQSVJLIV-UHFFFAOYSA-N 0 0 247.258 0.882 10 0 BCAERN c1nc2n(n1)C[C@H]([NH2+]Cc1cn[nH]c1)CC2 ZINC000309539772 350710468 /nfs/dbraw/zinc/71/04/68/350710468.db2.gz GDVJCHSTDBICPY-SECBINFHSA-N 0 0 218.264 0.106 10 0 BCAERN CCN1CCOCC[C@@H]1S(C)(=O)=O ZINC000616599070 350710659 /nfs/dbraw/zinc/71/06/59/350710659.db2.gz OGRBKGIPPJQUSG-QMMMGPOBSA-N 0 0 207.295 0.099 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC[C@H](O)[C@@H]1C ZINC000384963682 350683254 /nfs/dbraw/zinc/68/32/54/350683254.db2.gz HQKRNGTYBBVJJJ-RCWTZXSCSA-N 0 0 227.304 0.783 10 0 BCAERN Cc1noc(CNC(=O)c2cccc(N)c2)n1 ZINC000038034996 180487773 /nfs/dbraw/zinc/48/77/73/180487773.db2.gz VSRONJIHNQDNOJ-UHFFFAOYSA-N 0 0 232.243 0.890 10 0 BCAERN CNS(=O)(=O)Nc1ccc(C=O)cc1 ZINC000234392101 350697187 /nfs/dbraw/zinc/69/71/87/350697187.db2.gz BGLXWHBDHGOUKJ-UHFFFAOYSA-N 0 0 214.246 0.375 10 0 BCAERN CC[C@@H]1C[N@@H+]([C@H]2CC[C@@H]2C(=O)[O-])CCO1 ZINC000251896862 362979975 /nfs/dbraw/zinc/97/99/75/362979975.db2.gz WLSIMVUWNBCQQH-UTLUCORTSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H](CO)C2CCC2)O1 ZINC000617317282 350727476 /nfs/dbraw/zinc/72/74/76/350727476.db2.gz WHPNAXDLJJQROS-DVVUODLYSA-N 0 0 227.304 0.831 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1cccnn1 ZINC000616602771 350788316 /nfs/dbraw/zinc/78/83/16/350788316.db2.gz UYSPPNFPZGMSSF-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1cnno1 ZINC000616603565 350789878 /nfs/dbraw/zinc/78/98/78/350789878.db2.gz YAOGNUZIXDZAHM-ZCFIWIBFSA-N 0 0 213.193 0.209 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1cccc(C(N)=O)c1 ZINC000616603500 350790136 /nfs/dbraw/zinc/79/01/36/350790136.db2.gz XMRRAUQABQTSSW-GFCCVEGCSA-N 0 0 248.282 0.705 10 0 BCAERN NS(=O)(=O)[C@@H]1CCCN1Cc1ccccc1 ZINC000616607152 350800485 /nfs/dbraw/zinc/80/04/85/350800485.db2.gz MPPCIGIFHDBESU-LLVKDONJSA-N 0 0 240.328 0.897 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccnnc1 ZINC000616609428 350802764 /nfs/dbraw/zinc/80/27/64/350802764.db2.gz ADRNAQFMMVXTPA-VIFPVBQESA-N 0 0 227.289 0.573 10 0 BCAERN Cc1nn(C)c(NCCF)c1C(N)=S ZINC000306674719 350823653 /nfs/dbraw/zinc/82/36/53/350823653.db2.gz QVULRRGFEHUURZ-UHFFFAOYSA-N 0 0 216.285 0.744 10 0 BCAERN Nc1ccccc1[C@@H]1CCCN1S(N)(=O)=O ZINC000616610002 350807986 /nfs/dbraw/zinc/80/79/86/350807986.db2.gz NNXCWPNGWHZYIB-JTQLQIEISA-N 0 0 241.316 0.609 10 0 BCAERN NC(=O)c1cccc([C@H]2CCN(C(N)=O)C2)c1 ZINC000616611047 350809979 /nfs/dbraw/zinc/80/99/79/350809979.db2.gz JJKCOCBBIYNJJD-JTQLQIEISA-N 0 0 233.271 0.654 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccncn2)C1 ZINC000616611037 350810110 /nfs/dbraw/zinc/81/01/10/350810110.db2.gz IUZZKBNWJKBENR-QMMMGPOBSA-N 0 0 227.289 0.226 10 0 BCAERN CC(C)(C)N1CCCC[C@H]1S(N)(=O)=O ZINC000616611645 350810165 /nfs/dbraw/zinc/81/01/65/350810165.db2.gz RQWQZPDBWLAQJO-MRVPVSSYSA-N 0 0 220.338 0.885 10 0 BCAERN Cc1cnc(=O)n(C[C@@H](C)C(N)=S)c1 ZINC000063049990 350813426 /nfs/dbraw/zinc/81/34/26/350813426.db2.gz DVKPXJGMKHRDRX-SSDOTTSWSA-N 0 0 211.290 0.474 10 0 BCAERN CCC[S@](=O)N1CC[C@@H](C)[C@H](O)C1 ZINC000306678432 350832713 /nfs/dbraw/zinc/83/27/13/350832713.db2.gz AXZTXMGCKQOVRQ-KKFJDGPESA-N 0 0 205.323 0.763 10 0 BCAERN C[C@@H]1CN(CCn2ccccc2=O)C[C@@H](C)O1 ZINC000382469021 350839332 /nfs/dbraw/zinc/83/93/32/350839332.db2.gz BLMAUZSTYMWZJT-VXGBXAGGSA-N 0 0 236.315 0.958 10 0 BCAERN Cc1nsc(N[C@H]2CCc3ncnn3C2)n1 ZINC000266351595 180523692 /nfs/dbraw/zinc/52/36/92/180523692.db2.gz JQBGIJKWJHSDTE-ZETCQYMHSA-N 0 0 236.304 0.865 10 0 BCAERN CC(C)N1CCCC[C@H]1S(N)(=O)=O ZINC000616615162 350845495 /nfs/dbraw/zinc/84/54/95/350845495.db2.gz DYHBDUBWYNFGNU-MRVPVSSYSA-N 0 0 206.311 0.495 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H]1c1ccnnc1 ZINC000616615386 350847103 /nfs/dbraw/zinc/84/71/03/350847103.db2.gz NQWOEBBXYUCANM-SECBINFHSA-N 0 0 242.304 0.207 10 0 BCAERN O=c1[nH][nH]c(=S)n1C[C@H]1CCSC1 ZINC000228612663 350847125 /nfs/dbraw/zinc/84/71/25/350847125.db2.gz UGGGKINMGKUNOD-RXMQYKEDSA-N 0 0 217.319 0.613 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1c1ccnnc1 ZINC000616615920 350852532 /nfs/dbraw/zinc/85/25/32/350852532.db2.gz XPWMZDYKHQUHET-SNVBAGLBSA-N 0 0 241.316 0.963 10 0 BCAERN CCOC(=O)C[C@@H](C)CNC(=O)[C@H](C)COC ZINC000089991840 362985253 /nfs/dbraw/zinc/98/52/53/362985253.db2.gz QLZKXQNHARKHIL-NXEZZACHSA-N 0 0 245.319 0.974 10 0 BCAERN Cc1nn(C)cc1C(=O)c1c[nH]nc1N ZINC000306710624 350859243 /nfs/dbraw/zinc/85/92/43/350859243.db2.gz RCJXYESIZRRFMB-UHFFFAOYSA-N 0 0 205.221 0.265 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cccnc2)C1 ZINC000616617367 350866376 /nfs/dbraw/zinc/86/63/76/350866376.db2.gz AJWVJBYHHFAEAR-JTQLQIEISA-N 0 0 241.316 0.465 10 0 BCAERN Cc1nnsc1C[C@]1(CO)CCOC1 ZINC000306728979 350897983 /nfs/dbraw/zinc/89/79/83/350897983.db2.gz OBRMUHBYMGGDFW-VIFPVBQESA-N 0 0 214.290 0.788 10 0 BCAERN OC[C@H]1C[C@@H]1Nc1nnc(C(F)F)o1 ZINC000306732097 350901934 /nfs/dbraw/zinc/90/19/34/350901934.db2.gz GWHXWPCJSYMHHV-DMTCNVIQSA-N 0 0 205.164 0.800 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1CCCF ZINC000306733207 350903419 /nfs/dbraw/zinc/90/34/19/350903419.db2.gz SRDPZEJHILZBDZ-UHFFFAOYSA-N 0 0 206.604 0.962 10 0 BCAERN CC(C)[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](C)C1 ZINC000251830947 350904209 /nfs/dbraw/zinc/90/42/09/350904209.db2.gz PNPRNOVWMYJROS-RKDXNWHRSA-N 0 0 201.266 0.816 10 0 BCAERN C[C@@H]1C[C@@H]([N@@H+]2CCC[C@H]2C(=O)[O-])CN1C ZINC000252215343 350910391 /nfs/dbraw/zinc/91/03/91/350910391.db2.gz ZBLFFZUDQSCTDY-BBBLOLIVSA-N 0 0 212.293 0.628 10 0 BCAERN C[C@@H]1C[NH+](C[C@@](C)(O)C(=O)[O-])C[C@H]1C ZINC000252639643 350913911 /nfs/dbraw/zinc/91/39/11/350913911.db2.gz KALXNNBHOOZHPZ-NQMVMOMDSA-N 0 0 201.266 0.410 10 0 BCAERN C[C@H](CO)S(=O)(=O)N1C[C@@H](C)[C@H](C)C1 ZINC000252641732 350914032 /nfs/dbraw/zinc/91/40/32/350914032.db2.gz MFKDQJCPPZIMBL-IWSPIJDZSA-N 0 0 221.322 0.285 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1cccnn1 ZINC000616618647 350921947 /nfs/dbraw/zinc/92/19/47/350921947.db2.gz GWYFKHFOHPQJSY-VIFPVBQESA-N 0 0 242.304 0.207 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H]1c1ccccn1 ZINC000616618874 350926177 /nfs/dbraw/zinc/92/61/77/350926177.db2.gz RQMKZDRKGKJQDO-JTQLQIEISA-N 0 0 241.316 0.812 10 0 BCAERN NS(=O)(=O)N1CCC(c2cnoc2)CC1 ZINC000616619240 350926847 /nfs/dbraw/zinc/92/68/47/350926847.db2.gz DBMZFJSESFVURG-UHFFFAOYSA-N 0 0 231.277 0.058 10 0 BCAERN C[C@@H]1NCN([C@H]2CSC2(C)C)C1=O ZINC000306741960 350931848 /nfs/dbraw/zinc/93/18/48/350931848.db2.gz FFJXKSAAKUJXHL-BQBZGAKWSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@@H]1C[S@](=O)C[C@@H](C(F)(F)F)N1 ZINC000228656047 350936578 /nfs/dbraw/zinc/93/65/78/350936578.db2.gz WFKWIRSLUWJZLU-ZVRYWTCGSA-N 0 0 201.213 0.658 10 0 BCAERN CCNc1cccc(N)c1S(N)(=O)=O ZINC000306712429 350873944 /nfs/dbraw/zinc/87/39/44/350873944.db2.gz UCOBNWRXCIIXPK-UHFFFAOYSA-N 0 0 215.278 0.348 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2ncco2)C1 ZINC000616617773 350875263 /nfs/dbraw/zinc/87/52/63/350875263.db2.gz KDYJOFZABNNXFQ-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1C[C@H]1CCSC1 ZINC000228632831 350885775 /nfs/dbraw/zinc/88/57/75/350885775.db2.gz SKHNPFJQPJKCSF-ZCFIWIBFSA-N 0 0 246.719 0.943 10 0 BCAERN O=C([C@@H]1CCS(=O)(=O)C1)C1CCOCC1 ZINC000052176230 350960467 /nfs/dbraw/zinc/96/04/67/350960467.db2.gz XIJKMBAZQDJLEG-SECBINFHSA-N 0 0 232.301 0.417 10 0 BCAERN OCC[C@H]1CCN(c2cc(F)ncn2)C1 ZINC000159732394 350988982 /nfs/dbraw/zinc/98/89/82/350988982.db2.gz WPQHENJNZWEHIR-MRVPVSSYSA-N 0 0 211.240 0.824 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cnoc2)C1 ZINC000616621177 350989318 /nfs/dbraw/zinc/98/93/18/350989318.db2.gz KGKYDWJCUXCWFH-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN c1n[nH]nc1-c1cccc(-c2cn[nH]n2)n1 ZINC000222769690 351016746 /nfs/dbraw/zinc/01/67/46/351016746.db2.gz GTUXTIISPOXPEF-UHFFFAOYSA-N 0 0 213.204 0.652 10 0 BCAERN Cc1cnc(Cl)nc1NC(C)(CO)CO ZINC000129288232 351023310 /nfs/dbraw/zinc/02/33/10/351023310.db2.gz XFYLESOYYCPDOB-UHFFFAOYSA-N 0 0 231.683 0.594 10 0 BCAERN CC(CO)(CO)Nc1nccnc1Cl ZINC000129287150 351023464 /nfs/dbraw/zinc/02/34/64/351023464.db2.gz LPQKKJOTAMWBGA-UHFFFAOYSA-N 0 0 217.656 0.285 10 0 BCAERN CC(C)n1nnnc1CN(CCCO)C1CC1 ZINC000607153199 351030447 /nfs/dbraw/zinc/03/04/47/351030447.db2.gz BFZSNOQWZRKPLS-UHFFFAOYSA-N 0 0 239.323 0.601 10 0 BCAERN O=[S@](C1CCCC1)N1CC[C@H](O)C1 ZINC000306796012 351048659 /nfs/dbraw/zinc/04/86/59/351048659.db2.gz HGSQQWPBLNDZOJ-ISVAXAHUSA-N 0 0 203.307 0.659 10 0 BCAERN O=C([O-])[C@@H]1CSC[C@H](C2CCC2)[NH2+]1 ZINC000306806257 351058019 /nfs/dbraw/zinc/05/80/19/351058019.db2.gz JDIGIGUXWXGVGB-SFYZADRCSA-N 0 0 201.291 0.945 10 0 BCAERN O=C([O-])[C@@H]1CSC[C@@H](C2CCC2)[NH2+]1 ZINC000306806258 351058767 /nfs/dbraw/zinc/05/87/67/351058767.db2.gz JDIGIGUXWXGVGB-YUMQZZPRSA-N 0 0 201.291 0.945 10 0 BCAERN CCn1cnc(C(=O)c2cnn(C)n2)c1 ZINC000306808359 351060892 /nfs/dbraw/zinc/06/08/92/351060892.db2.gz OVAIVWSCPLUPNM-UHFFFAOYSA-N 0 0 205.221 0.263 10 0 BCAERN C[C@H](O)C[C@H]1CCCCN1[S@@](C)=O ZINC000306810318 351063753 /nfs/dbraw/zinc/06/37/53/351063753.db2.gz UHPQLOVUTDQPFO-IGJMFERPSA-N 0 0 205.323 0.905 10 0 BCAERN C[C@@H]1CC[C@H](NC(=O)CC(N)=S)C1 ZINC000129213258 351011291 /nfs/dbraw/zinc/01/12/91/351011291.db2.gz QCYSRGSBONIOHW-RQJHMYQMSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@H]1CC[C@@H](NC(=O)CC(N)=S)C1 ZINC000129213870 351011494 /nfs/dbraw/zinc/01/14/94/351011494.db2.gz QCYSRGSBONIOHW-NKWVEPMBSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@@H]1OCC[C@@]1(O)c1cnc(N)s1 ZINC000159864460 351014594 /nfs/dbraw/zinc/01/45/94/351014594.db2.gz CMELGPSCPNRZPL-XNCJUZBTSA-N 0 0 200.263 0.722 10 0 BCAERN OCC1(C[C@@H]2CSC[C@H]2O)COC1 ZINC000306774320 351015162 /nfs/dbraw/zinc/01/51/62/351015162.db2.gz VLOZXDKVTOQECT-HTQZYQBOSA-N 0 0 204.291 0.109 10 0 BCAERN NC(=O)N1CCCC[C@H](c2cnno2)C1 ZINC000616629484 351100779 /nfs/dbraw/zinc/10/07/79/351100779.db2.gz RQEVKHJPQIIVBU-ZETCQYMHSA-N 0 0 210.237 0.718 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ncco2)CC1 ZINC000616630402 351102761 /nfs/dbraw/zinc/10/27/61/351102761.db2.gz XLULLPNSCZAMKN-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN COC(=O)N1CCC[C@@H](NC(C)=O)CC1 ZINC000616631007 351104353 /nfs/dbraw/zinc/10/43/53/351104353.db2.gz OKKYZUIYZPOKTD-SECBINFHSA-N 0 0 214.265 0.743 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](n2cccn2)C1 ZINC000616631118 351104455 /nfs/dbraw/zinc/10/44/55/351104455.db2.gz RJJQQEYDTLZBSC-VIFPVBQESA-N 0 0 244.320 0.114 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cnno2)CC1 ZINC000616626993 351107245 /nfs/dbraw/zinc/10/72/45/351107245.db2.gz BYUOGAREEXGXDA-MRVPVSSYSA-N 0 0 245.304 0.599 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cocn1 ZINC000616631751 351108376 /nfs/dbraw/zinc/10/83/76/351108376.db2.gz HAIMRFMTJRZUMT-MRVPVSSYSA-N 0 0 216.262 0.771 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cn[nH]c2)C1 ZINC000616632913 351113801 /nfs/dbraw/zinc/11/38/01/351113801.db2.gz DOSPAMVQLDKFSY-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN CCOC(=O)N1CCN[C@H](c2ccno2)C1 ZINC000616632795 351113845 /nfs/dbraw/zinc/11/38/45/351113845.db2.gz PWOXWDQJACVJKS-QMMMGPOBSA-N 0 0 225.248 0.777 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccccn2)C1 ZINC000616632976 351113852 /nfs/dbraw/zinc/11/38/52/351113852.db2.gz GMFAJVFTNJDZGB-SNVBAGLBSA-N 0 0 221.260 0.794 10 0 BCAERN COC(=O)N1CCN[C@@H](c2ccno2)C1 ZINC000616633356 351115381 /nfs/dbraw/zinc/11/53/81/351115381.db2.gz RGCCERCDGDPCGP-SSDOTTSWSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cnco2)C1 ZINC000616633367 351115582 /nfs/dbraw/zinc/11/55/82/351115582.db2.gz RYEGQOYZVFLILF-MRVPVSSYSA-N 0 0 225.248 0.777 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cncnc1 ZINC000616634123 351116336 /nfs/dbraw/zinc/11/63/36/351116336.db2.gz RVHCXGXVJGNFPL-SECBINFHSA-N 0 0 227.289 0.573 10 0 BCAERN NC(=O)N1CCN[C@H](c2cccc(N)c2)C1 ZINC000616635073 351118726 /nfs/dbraw/zinc/11/87/26/351118726.db2.gz KXUWCYQVVFJRLT-JTQLQIEISA-N 0 0 220.276 0.294 10 0 BCAERN OCCN1CC[NH2+]C[C@@H]1c1ccccc1CO ZINC000616636223 351124122 /nfs/dbraw/zinc/12/41/22/351124122.db2.gz MFMQPDLKFJHSPA-CYBMUJFWSA-N 0 0 236.315 0.118 10 0 BCAERN CC(C)n1ncnc1C(=O)c1cnns1 ZINC000306811152 351077879 /nfs/dbraw/zinc/07/78/79/351077879.db2.gz WCAKURUBJMCRAS-UHFFFAOYSA-N 0 0 223.261 0.942 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ncco1 ZINC000616636292 351124871 /nfs/dbraw/zinc/12/48/71/351124871.db2.gz HZODIVZLYKKQRY-SSDOTTSWSA-N 0 0 211.221 0.387 10 0 BCAERN C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1C1CSC1 ZINC000306819863 351088354 /nfs/dbraw/zinc/08/83/54/351088354.db2.gz LUHNBZKSMSTXET-SVRRBLITSA-N 0 0 201.291 0.897 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1cc[nH]n1 ZINC000616623966 351090978 /nfs/dbraw/zinc/09/09/78/351090978.db2.gz QIOWUDMWGWNMMH-VIFPVBQESA-N 0 0 244.320 0.530 10 0 BCAERN CO[C@@H]1CCCCCN1S(N)(=O)=O ZINC000616624604 351092262 /nfs/dbraw/zinc/09/22/62/351092262.db2.gz UDSWOHNKZHJLBC-SSDOTTSWSA-N 0 0 208.283 0.038 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1c1ccno1 ZINC000616624907 351092662 /nfs/dbraw/zinc/09/26/62/351092662.db2.gz ZZTYMVMNHMCXHF-QMMMGPOBSA-N 0 0 245.304 0.795 10 0 BCAERN CS(=O)(=O)N1CCCCC[C@@H]1c1cn[nH]n1 ZINC000616624745 351092696 /nfs/dbraw/zinc/09/26/96/351092696.db2.gz ILCUCISHWCPQBZ-SECBINFHSA-N 0 0 244.320 0.681 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cnco1 ZINC000616625584 351093999 /nfs/dbraw/zinc/09/39/99/351093999.db2.gz SAZYTBKVJYSOOH-MRVPVSSYSA-N 0 0 245.304 0.795 10 0 BCAERN NS(=O)(=O)N1CCCC[C@H](c2ccon2)C1 ZINC000616628393 351097700 /nfs/dbraw/zinc/09/77/00/351097700.db2.gz AHGGNGBVZRLIBQ-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2ncc[nH]2)C1 ZINC000616628317 351097766 /nfs/dbraw/zinc/09/77/66/351097766.db2.gz FHLVQYQHZZKRHQ-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](C(F)(F)F)C1 ZINC000616628378 351097935 /nfs/dbraw/zinc/09/79/35/351097935.db2.gz GEBMFNUXYOTVSS-ZCFIWIBFSA-N 0 0 246.254 0.854 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2c[nH]cn2)CC1 ZINC000616628797 351099379 /nfs/dbraw/zinc/09/93/79/351099379.db2.gz DEYVEVWDWDULIL-VIFPVBQESA-N 0 0 243.332 0.939 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cccnn2)C1 ZINC000616654999 351191939 /nfs/dbraw/zinc/19/19/39/351191939.db2.gz QFKFVCOSCSHQMZ-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1c[nH]cn1 ZINC000616640464 351146058 /nfs/dbraw/zinc/14/60/58/351146058.db2.gz SJMLXDUCABZHLX-MRVPVSSYSA-N 0 0 211.221 0.549 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1cn[nH]c1 ZINC000616639850 351146211 /nfs/dbraw/zinc/14/62/11/351146211.db2.gz PWQQFYVZGBWRMM-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CN(O)S(=O)(=O)c1cccnc1Cl ZINC000306837998 351148377 /nfs/dbraw/zinc/14/83/77/351148377.db2.gz WJHGWKMEBRAZMQ-UHFFFAOYSA-N 0 0 222.653 0.745 10 0 BCAERN NC(=O)N1CCOC[C@@H]1c1cccc(N)c1 ZINC000616641846 351151952 /nfs/dbraw/zinc/15/19/52/351151952.db2.gz ODELHVVTBRHDBY-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1ncccn1 ZINC000616642328 351153932 /nfs/dbraw/zinc/15/39/32/351153932.db2.gz HTAPXVGEZDAKTF-VIFPVBQESA-N 0 0 207.233 0.396 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1cccc(C(N)=O)c1 ZINC000616642801 351154439 /nfs/dbraw/zinc/15/44/39/351154439.db2.gz XMRRAUQABQTSSW-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN N[C@H](C[N@H+]1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-] ZINC000306843878 351156865 /nfs/dbraw/zinc/15/68/65/351156865.db2.gz DOLPKOOZGCFVIH-KXUCPTDWSA-N 0 0 212.293 0.520 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccon2)C1 ZINC000616643468 351157063 /nfs/dbraw/zinc/15/70/63/351157063.db2.gz OHSZHNZVXJIILD-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1nc[nH]n1 ZINC000616646880 351164291 /nfs/dbraw/zinc/16/42/91/351164291.db2.gz KVOFTWCMAUQOEB-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN OCCN1CCO[C@@H](c2ccccc2CO)C1 ZINC000616644828 351164780 /nfs/dbraw/zinc/16/47/80/351164780.db2.gz JTHQDWNFRKZALK-CYBMUJFWSA-N 0 0 237.299 0.545 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1nc[nH]n1 ZINC000616647117 351164862 /nfs/dbraw/zinc/16/48/62/351164862.db2.gz AFIFDJHNLZCQET-QMMMGPOBSA-N 0 0 210.237 0.115 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccnc2)C1 ZINC000616645628 351168883 /nfs/dbraw/zinc/16/88/83/351168883.db2.gz KRVJNUQIWZLWBY-SECBINFHSA-N 0 0 207.233 0.534 10 0 BCAERN NC(=O)N1CCO[C@@H](c2ccccc2N)C1 ZINC000616646321 351170329 /nfs/dbraw/zinc/17/03/29/351170329.db2.gz MQYYBDDXNGCPBW-SNVBAGLBSA-N 0 0 221.260 0.721 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cncnc2)C1 ZINC000616655464 351193769 /nfs/dbraw/zinc/19/37/69/351193769.db2.gz ZNMDUSJCDGYSLZ-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ncc[nH]1 ZINC000616646803 351172646 /nfs/dbraw/zinc/17/26/46/351172646.db2.gz BDXIAHNCRIKXSR-SSDOTTSWSA-N 0 0 210.237 0.252 10 0 BCAERN NC(=O)N1CCCO[C@H](c2ccnnc2)C1 ZINC000616650294 351173184 /nfs/dbraw/zinc/17/31/84/351173184.db2.gz FMKPYDSIIXEYHA-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cnno2)C1 ZINC000616650297 351173552 /nfs/dbraw/zinc/17/35/52/351173552.db2.gz FXNKRJKJPZTSAY-VIFPVBQESA-N 0 0 211.221 0.380 10 0 BCAERN CC(=O)N1CCO[C@@H](OC(F)(F)F)C1 ZINC000616647578 351173936 /nfs/dbraw/zinc/17/39/36/351173936.db2.gz VZZDJFBNMRTZTM-LURJTMIESA-N 0 0 213.155 0.728 10 0 BCAERN CCOC(=O)[C@H]1COCCCN1C(=O)OC ZINC000616647496 351174440 /nfs/dbraw/zinc/17/44/40/351174440.db2.gz MHUSGUCOCUNAFT-MRVPVSSYSA-N 0 0 231.248 0.407 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1ccccn1 ZINC000616647869 351174749 /nfs/dbraw/zinc/17/47/49/351174749.db2.gz HMJHQQLAUGKHDE-JTQLQIEISA-N 0 0 221.260 0.924 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](OC)C1 ZINC000616653617 351193944 /nfs/dbraw/zinc/19/39/44/351193944.db2.gz ZSSLXVUIXFPDSL-MRVPVSSYSA-N 0 0 203.238 0.838 10 0 BCAERN COC(=O)N1CCCO[C@@H](CCO)C1 ZINC000616653603 351194017 /nfs/dbraw/zinc/19/40/17/351194017.db2.gz YTUHDSMAIKMYKH-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cnoc1 ZINC000616649346 351177535 /nfs/dbraw/zinc/17/75/35/351177535.db2.gz VNRKVBXRVMBVAJ-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cn[nH]c1 ZINC000616649195 351177551 /nfs/dbraw/zinc/17/75/51/351177551.db2.gz SBIHTHVZAYUDLQ-SNVBAGLBSA-N 0 0 209.249 0.720 10 0 BCAERN NC(=O)N1CCCOC[C@H]1C(F)(F)F ZINC000616649188 351177965 /nfs/dbraw/zinc/17/79/65/351177965.db2.gz RSVPBFUEJCSEKJ-YFKPBYRVSA-N 0 0 212.171 0.718 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1ncc[nH]1 ZINC000616649323 351177989 /nfs/dbraw/zinc/17/79/89/351177989.db2.gz UYCKOXDCPFKSFP-VIFPVBQESA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cocn1 ZINC000616649739 351179655 /nfs/dbraw/zinc/17/96/55/351179655.db2.gz XGUCUCJKLSSPAM-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cccnn1 ZINC000616649729 351179704 /nfs/dbraw/zinc/17/97/04/351179704.db2.gz XJTBDOQDPSIJLX-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN NC(=O)N1CCCOC[C@H]1c1cccnc1N ZINC000616649819 351179741 /nfs/dbraw/zinc/17/97/41/351179741.db2.gz ZRYLSPPRLRJEKA-VIFPVBQESA-N 0 0 236.275 0.506 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cnco2)C1 ZINC000616650955 351180998 /nfs/dbraw/zinc/18/09/98/351180998.db2.gz MNKZYJDYCZQVOY-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CS(=O)(=O)N1CCCO[C@H](c2cn[nH]c2)C1 ZINC000616650755 351185033 /nfs/dbraw/zinc/18/50/33/351185033.db2.gz KBBQMGTXBODODD-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN C[C@@H]1CC[C@@H](NS(=O)(=O)N(C)C)[C@@H]1C ZINC000306858408 351185218 /nfs/dbraw/zinc/18/52/18/351185218.db2.gz CIVOGMWOVOHEHT-IWSPIJDZSA-N 0 0 220.338 0.817 10 0 BCAERN COc1ccc([C@H]2CN(C(N)=O)CCN2)cc1 ZINC000616650823 351185362 /nfs/dbraw/zinc/18/53/62/351185362.db2.gz BMEYVIXFVCGIPH-LLVKDONJSA-N 0 0 235.287 0.720 10 0 BCAERN CCOC(=O)N1CCCO[C@H](c2conn2)C1 ZINC000616652665 351185800 /nfs/dbraw/zinc/18/58/00/351185800.db2.gz UJYULQHEMPTMBO-VIFPVBQESA-N 0 0 241.247 0.990 10 0 BCAERN COC(=O)N1CCCO[C@@H](c2nc[nH]n2)C1 ZINC000616652549 351186086 /nfs/dbraw/zinc/18/60/86/351186086.db2.gz PWCZZWIGQLUCOA-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN CN1CCOC[C@@H]1S(=O)(=O)c1ccccc1 ZINC000616637027 351131581 /nfs/dbraw/zinc/13/15/81/351131581.db2.gz JQTNIUMGIXYTHC-NSHDSACASA-N 0 0 241.312 0.748 10 0 BCAERN Nc1ccc([C@H]2COCCN2CCO)cc1 ZINC000616637123 351132870 /nfs/dbraw/zinc/13/28/70/351132870.db2.gz LEIHWHGOOZNCSL-GFCCVEGCSA-N 0 0 222.288 0.634 10 0 BCAERN Cn1cc([C@H](NN)c2cccs2)nn1 ZINC000306824142 351133790 /nfs/dbraw/zinc/13/37/90/351133790.db2.gz SOHBNSWWJJOJOS-QMMMGPOBSA-N 0 0 209.278 0.429 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ncccn1 ZINC000616638198 351138377 /nfs/dbraw/zinc/13/83/77/351138377.db2.gz FRGKFWPNOIRTRP-QMMMGPOBSA-N 0 0 223.232 0.616 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ccnnc1 ZINC000616638332 351138843 /nfs/dbraw/zinc/13/88/43/351138843.db2.gz VUUBQWRHMQZLFW-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1ccncn1 ZINC000616638401 351139552 /nfs/dbraw/zinc/13/95/52/351139552.db2.gz YYZSVJQQGSQHPF-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cnno1 ZINC000616638408 351139685 /nfs/dbraw/zinc/13/96/85/351139685.db2.gz ZMLJRPWMIKQZPI-SSDOTTSWSA-N 0 0 226.236 0.172 10 0 BCAERN O=C1[N-]C(=O)N(CCC(F)(F)F)C1=O ZINC000063101037 351139961 /nfs/dbraw/zinc/13/99/61/351139961.db2.gz APMODGUEKODWDJ-UHFFFAOYSA-N 0 0 210.111 0.858 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cnoc1 ZINC000616638976 351142369 /nfs/dbraw/zinc/14/23/69/351142369.db2.gz JIOBCFLURQOVIV-QMMMGPOBSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cc[nH]n1 ZINC000616638841 351142506 /nfs/dbraw/zinc/14/25/06/351142506.db2.gz IBWQZSSJSPTQOU-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1ncccn1 ZINC000616639021 351142894 /nfs/dbraw/zinc/14/28/94/351142894.db2.gz HTAPXVGEZDAKTF-SECBINFHSA-N 0 0 207.233 0.396 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1c[nH]cn1 ZINC000616639704 351143200 /nfs/dbraw/zinc/14/32/00/351143200.db2.gz SJMLXDUCABZHLX-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN COC(=O)N1CCOC[C@H]1OC(F)(F)F ZINC000616639599 351143934 /nfs/dbraw/zinc/14/39/34/351143934.db2.gz PVPLUPMHECRNCC-RXMQYKEDSA-N 0 0 229.154 0.948 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1C(C)=O ZINC000616639604 351143953 /nfs/dbraw/zinc/14/39/53/351143953.db2.gz QEHYKNQJONEPOD-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN NC(=O)N1CC[NH2+]C[C@@H]1c1ccc(C(=O)[O-])cc1 ZINC000616639998 351144581 /nfs/dbraw/zinc/14/45/81/351144581.db2.gz UIQFYDFFXBUNGO-SNVBAGLBSA-N 0 0 249.270 0.410 10 0 BCAERN OCCN1CC[C@@H](CO)c2ccccc21 ZINC000616672104 351234948 /nfs/dbraw/zinc/23/49/48/351234948.db2.gz LMXSKWSMDNQXHD-JTQLQIEISA-N 0 0 207.273 0.965 10 0 BCAERN NC(=O)N1c2ccccc2CC[C@H]1CO ZINC000616672004 351235099 /nfs/dbraw/zinc/23/50/99/351235099.db2.gz ZCVDRLYKEPMYCK-VIFPVBQESA-N 0 0 206.245 0.879 10 0 BCAERN COC(=O)[C@@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616674367 351238819 /nfs/dbraw/zinc/23/88/19/351238819.db2.gz SQKOSHXCMQWSGX-SECBINFHSA-N 0 0 234.255 0.917 10 0 BCAERN CO[C@H]1CCN(S(N)(=O)=O)c2ccccc21 ZINC000616675089 351242365 /nfs/dbraw/zinc/24/23/65/351242365.db2.gz HTWIPKMTAXTBHE-JTQLQIEISA-N 0 0 242.300 0.788 10 0 BCAERN NS(=O)(=O)N1C[C@@H](F)Nc2ccccc21 ZINC000616680531 351247998 /nfs/dbraw/zinc/24/79/98/351247998.db2.gz LSRXTNWVIYOHJF-QMMMGPOBSA-N 0 0 231.252 0.418 10 0 BCAERN CCC[NH2+][C@@H](C)c1cn(CC(=O)[O-])nn1 ZINC000379893521 351248745 /nfs/dbraw/zinc/24/87/45/351248745.db2.gz BGOGTVVGADPJMU-ZETCQYMHSA-N 0 0 212.253 0.423 10 0 BCAERN CC(=O)[C@@H]1CN(CCO)c2ccccc2N1 ZINC000616681883 351252164 /nfs/dbraw/zinc/25/21/64/351252164.db2.gz ZCJQBKSRXRIDGQ-NSHDSACASA-N 0 0 220.272 0.868 10 0 BCAERN OCCN1C[C@H](CO)Nc2ccccc21 ZINC000616683059 351253456 /nfs/dbraw/zinc/25/34/56/351253456.db2.gz OADNINGMOQATDQ-SECBINFHSA-N 0 0 208.261 0.272 10 0 BCAERN [NH3+]C[C@@H]1CNc2ccccc2N1C(=O)[O-] ZINC000616682864 351253490 /nfs/dbraw/zinc/25/34/90/351253490.db2.gz DMEIEVXAQLPKQT-SSDOTTSWSA-N 0 0 207.233 0.924 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@H]1CCO ZINC000616685215 351253990 /nfs/dbraw/zinc/25/39/90/351253990.db2.gz RLYRFAPWMUPKHX-MRVPVSSYSA-N 0 0 221.260 0.748 10 0 BCAERN CCN1c2ccccc2NC[C@H]1S(N)(=O)=O ZINC000616684527 351255159 /nfs/dbraw/zinc/25/51/59/351255159.db2.gz MFDOEFVAAJMIHM-SNVBAGLBSA-N 0 0 241.316 0.553 10 0 BCAERN CC(=O)[C@@H]1CNc2ccccc2N1CCO ZINC000616685853 351258152 /nfs/dbraw/zinc/25/81/52/351258152.db2.gz WXQYAKQWNUNMKT-LBPRGKRZSA-N 0 0 220.272 0.868 10 0 BCAERN CN1c2ccccc2NC[C@H]1S(N)(=O)=O ZINC000616685827 351258154 /nfs/dbraw/zinc/25/81/54/351258154.db2.gz WFPJSXONKGQUFH-SECBINFHSA-N 0 0 227.289 0.163 10 0 BCAERN NC(=O)[C@H]1Cc2ccccc2N(C(N)=O)C1 ZINC000616690396 351259131 /nfs/dbraw/zinc/25/91/31/351259131.db2.gz PCDKRJLQPRVZAF-QMMMGPOBSA-N 0 0 219.244 0.229 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cocn1 ZINC000616656901 351196983 /nfs/dbraw/zinc/19/69/83/351196983.db2.gz PSQIKCFSATUQHK-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1ncc[nH]1 ZINC000616657750 351199027 /nfs/dbraw/zinc/19/90/27/351199027.db2.gz NYINUIZIMXBEGZ-SECBINFHSA-N 0 0 209.249 0.720 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cnco1 ZINC000616657901 351199725 /nfs/dbraw/zinc/19/97/25/351199725.db2.gz ZPJVOONXLKMOCI-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cn[nH]c1 ZINC000616655594 351200547 /nfs/dbraw/zinc/20/05/47/351200547.db2.gz HDIIEXMZBVCZMZ-SNVBAGLBSA-N 0 0 211.265 0.165 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cnoc1 ZINC000616655739 351200772 /nfs/dbraw/zinc/20/07/72/351200772.db2.gz ABNIKNWZBLWFAD-JTQLQIEISA-N 0 0 210.233 0.985 10 0 BCAERN CC(C)N1CCOCC[C@H]1c1nc[nH]n1 ZINC000616656067 351201787 /nfs/dbraw/zinc/20/17/87/351201787.db2.gz HIMZAAGLFLZOCG-VIFPVBQESA-N 0 0 210.281 0.977 10 0 BCAERN CC(C)N1CCOCC[C@@H]1S(C)(=O)=O ZINC000616656296 351202336 /nfs/dbraw/zinc/20/23/36/351202336.db2.gz RSVSPJQVYFHBIH-VIFPVBQESA-N 0 0 221.322 0.488 10 0 BCAERN COC(=O)N1CCOCC[C@H]1c1conn1 ZINC000616656162 351202462 /nfs/dbraw/zinc/20/24/62/351202462.db2.gz BZBNHPYTRIYYQM-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN COC(=O)[C@@H]1CCOCCN1C(C)C ZINC000616656212 351202605 /nfs/dbraw/zinc/20/26/05/351202605.db2.gz LYUBVMYEQPZRDR-VIFPVBQESA-N 0 0 201.266 0.659 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@@H]1C(F)(F)F ZINC000616658301 351203087 /nfs/dbraw/zinc/20/30/87/351203087.db2.gz RGTXRPCPHMDRND-ZCFIWIBFSA-N 0 0 247.238 0.599 10 0 BCAERN CCOC(=O)[C@@H]1CCOCCN1CC ZINC000616660425 351206015 /nfs/dbraw/zinc/20/60/15/351206015.db2.gz ZSWVGUYWZOTCKY-VIFPVBQESA-N 0 0 201.266 0.660 10 0 BCAERN COC(=O)[C@H]1CCOCCN1C(=O)OC ZINC000616659097 351206412 /nfs/dbraw/zinc/20/64/12/351206412.db2.gz MYKWLVVMHAKUCD-SSDOTTSWSA-N 0 0 217.221 0.017 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](n2ccnc2)C1 ZINC000616661309 351209784 /nfs/dbraw/zinc/20/97/84/351209784.db2.gz PFTBMNXQKLUSID-JTQLQIEISA-N 0 0 239.275 0.913 10 0 BCAERN OCCN1CCOC[C@@H](C(F)(F)F)C1 ZINC000616661418 351210197 /nfs/dbraw/zinc/21/01/97/351210197.db2.gz RXBSDGWFUMDMFF-ZETCQYMHSA-N 0 0 213.199 0.489 10 0 BCAERN CCOC(=O)N1CCOC[C@H](C(C)=O)C1 ZINC000616661067 351214123 /nfs/dbraw/zinc/21/41/23/351214123.db2.gz ZWLLFLHMZJVQRK-SECBINFHSA-N 0 0 215.249 0.680 10 0 BCAERN CCOC(=O)N1CCOCC[C@@H]1OC ZINC000616661096 351214132 /nfs/dbraw/zinc/21/41/32/351214132.db2.gz YXDACZGCLRFNBJ-QMMMGPOBSA-N 0 0 203.238 0.838 10 0 BCAERN CCOC(=O)N1CCO[C@H](CCO)CC1 ZINC000616663460 351215401 /nfs/dbraw/zinc/21/54/01/351215401.db2.gz JEWDGUFWUZTONW-VIFPVBQESA-N 0 0 217.265 0.616 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](C(F)F)C1 ZINC000616663357 351215646 /nfs/dbraw/zinc/21/56/46/351215646.db2.gz KSPAVPMIPHFBSK-ZCFIWIBFSA-N 0 0 229.248 0.160 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H](c2cnco2)C1 ZINC000616663279 351215700 /nfs/dbraw/zinc/21/57/00/351215700.db2.gz JDRVMTVFZAFWCY-MRVPVSSYSA-N 0 0 246.288 0.050 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cn[nH]n2)CC1 ZINC000616663482 351215899 /nfs/dbraw/zinc/21/58/99/351215899.db2.gz QRINZLYLPNNEII-MRVPVSSYSA-N 0 0 226.236 0.335 10 0 BCAERN CCOC(=O)[C@H]1CCN(C(=O)OCC)CCO1 ZINC000616663505 351216104 /nfs/dbraw/zinc/21/61/04/351216104.db2.gz RFLZIYINWYMWOE-SECBINFHSA-N 0 0 245.275 0.797 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](c2conn2)C1 ZINC000616662233 351217546 /nfs/dbraw/zinc/21/75/46/351217546.db2.gz ZDZRVKNFGNNZER-QMMMGPOBSA-N 0 0 241.247 0.642 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cn[nH]c2)CC1 ZINC000616666020 351219654 /nfs/dbraw/zinc/21/96/54/351219654.db2.gz FTBQNMGEDSYPIS-VIFPVBQESA-N 0 0 245.304 0.133 10 0 BCAERN NC(=O)N1CCO[C@@H](n2ccnc2)CC1 ZINC000616665158 351221793 /nfs/dbraw/zinc/22/17/93/351221793.db2.gz PBDIFFPBBHGNOY-MRVPVSSYSA-N 0 0 210.237 0.183 10 0 BCAERN NC(=O)N1CCO[C@@H](c2cccnc2)CC1 ZINC000616665394 351222422 /nfs/dbraw/zinc/22/24/22/351222422.db2.gz VUADLUDQPZCXQF-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN OCCN1CCO[C@H](c2ccon2)CC1 ZINC000616665279 351222732 /nfs/dbraw/zinc/22/27/32/351222732.db2.gz FQQUFJZNVNDTGF-JTQLQIEISA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCO[C@H](c2ncco2)CC1 ZINC000616665584 351223340 /nfs/dbraw/zinc/22/33/40/351223340.db2.gz NAWVPZKOUIUHIT-VIFPVBQESA-N 0 0 212.249 0.430 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cnoc2)CC1 ZINC000616666185 351225565 /nfs/dbraw/zinc/22/55/65/351225565.db2.gz KJGWSKQFEFHROH-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN CC[C@@H]1CCN(S(C)(=O)=O)CCO1 ZINC000616666237 351225632 /nfs/dbraw/zinc/22/56/32/351225632.db2.gz JFHPWWOXBMQLSJ-MRVPVSSYSA-N 0 0 207.295 0.447 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccon2)CC1 ZINC000616666192 351225695 /nfs/dbraw/zinc/22/56/95/351225695.db2.gz HWVXWLITDJUCKL-QMMMGPOBSA-N 0 0 211.221 0.517 10 0 BCAERN NC(=O)N1CCO[C@H](c2cc[nH]n2)CC1 ZINC000616666439 351226719 /nfs/dbraw/zinc/22/67/19/351226719.db2.gz LKCFDHVQDGGVQL-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ncccn2)CC1 ZINC000616666590 351226741 /nfs/dbraw/zinc/22/67/41/351226741.db2.gz ZMNDSMBJMUGXCE-SNVBAGLBSA-N 0 0 221.260 0.787 10 0 BCAERN Cc1cnc([C@H](C)NC(=S)NN)o1 ZINC000231749327 351290410 /nfs/dbraw/zinc/29/04/10/351290410.db2.gz VWAZNRPNBNUFBF-YFKPBYRVSA-N 0 0 200.267 0.382 10 0 BCAERN C[C@@H]1COc2ccccc2[C@]1(O)C(N)=O ZINC000168111517 351294470 /nfs/dbraw/zinc/29/44/70/351294470.db2.gz JXCZDWNMAJSUGM-HQJQHLMTSA-N 0 0 207.229 0.388 10 0 BCAERN C[C@@H]1COc2ccccc2[C@]1(N)C(N)=O ZINC000168102780 351295341 /nfs/dbraw/zinc/29/53/41/351295341.db2.gz ZJFFJFOIVYVUQZ-HQJQHLMTSA-N 0 0 206.245 0.354 10 0 BCAERN CCC[C@@H](CNC(=O)[C@@H]1CNC(=O)C1)OCC ZINC000628347103 351303444 /nfs/dbraw/zinc/30/34/44/351303444.db2.gz IAKNAJDTZZASPV-UWVGGRQHSA-N 0 0 242.319 0.444 10 0 BCAERN CNC(=S)N(C)[C@H]1COC(C)(C)C1 ZINC000306902131 351317404 /nfs/dbraw/zinc/31/74/04/351317404.db2.gz HRMCAZZPUDHAOU-SSDOTTSWSA-N 0 0 202.323 0.990 10 0 BCAERN CCC[S@](=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1 ZINC000306906738 351320904 /nfs/dbraw/zinc/32/09/04/351320904.db2.gz ZUIQNSJDIYKDLS-RZGXBDKHSA-N 0 0 217.334 0.763 10 0 BCAERN C[C@H]1C[C@H](Nc2nnc(N)o2)CS1 ZINC000306911001 351325620 /nfs/dbraw/zinc/32/56/20/351325620.db2.gz QHWNCXXTBQMVCU-WHFBIAKZSA-N 0 0 200.267 0.958 10 0 BCAERN Clc1nnc(CN2CCCN2)s1 ZINC000306915182 351328258 /nfs/dbraw/zinc/32/82/58/351328258.db2.gz VPQLMBFZHLWLSY-UHFFFAOYSA-N 0 0 204.686 0.902 10 0 BCAERN O=C(CN1CCS(=O)CC1)C1CC1 ZINC000068894936 351268851 /nfs/dbraw/zinc/26/88/51/351268851.db2.gz FHNZFHAJGCKGTN-UHFFFAOYSA-N 0 0 201.291 0.030 10 0 BCAERN C[C@H]1CN(c2nc(Cl)nnc2Cl)C[C@H]1O ZINC000306878846 351271961 /nfs/dbraw/zinc/27/19/61/351271961.db2.gz IWPQPGCCFVTWAT-CRCLSJGQSA-N 0 0 249.101 0.995 10 0 BCAERN O=C(CC1CCC1)N[C@@H]1CCc2ncnn2C1 ZINC000173371700 187477433 /nfs/dbraw/zinc/47/74/33/187477433.db2.gz JMMWFPTYTXSSJZ-SNVBAGLBSA-N 0 0 234.303 0.899 10 0 BCAERN CCC(=O)[C@@H](C)N1CCS(=O)(=O)C[C@@H]1C ZINC000228790722 351370445 /nfs/dbraw/zinc/37/04/45/351370445.db2.gz XSVDLXLMJOONMN-DTWKUNHWSA-N 0 0 233.333 0.473 10 0 BCAERN CC(=O)c1cnnn1-c1cnc(C)nc1 ZINC000306950293 351374426 /nfs/dbraw/zinc/37/44/26/351374426.db2.gz YLCBXWBITAGCNZ-UHFFFAOYSA-N 0 0 203.205 0.568 10 0 BCAERN COC(=O)CCc1c[nH]c(=S)[nH]c1=O ZINC000168319549 351375565 /nfs/dbraw/zinc/37/55/65/351375565.db2.gz IBGVXDOGUOSTFT-UHFFFAOYSA-N 0 0 214.246 0.538 10 0 BCAERN C[C@@H]1C[C@]1(O)c1c(Br)nnn1C ZINC000306966659 351385248 /nfs/dbraw/zinc/38/52/48/351385248.db2.gz LNMGIGVJKBAYLE-CLZZGJSISA-N 0 0 232.081 0.805 10 0 BCAERN CC[C@](C)(O)Cn1cc(C(=O)OC)nn1 ZINC000231844708 351402289 /nfs/dbraw/zinc/40/22/89/351402289.db2.gz NMMUJQZOUGGWTQ-VIFPVBQESA-N 0 0 213.237 0.226 10 0 BCAERN Nc1cnc(NCCc2ncon2)s1 ZINC000231783164 351339647 /nfs/dbraw/zinc/33/96/47/351339647.db2.gz DZFURWNVQJVTEJ-UHFFFAOYSA-N 0 0 211.250 0.763 10 0 BCAERN C[C@@H]1CN(C2=NC(=O)CS2)C[C@H]1O ZINC000306929476 351345814 /nfs/dbraw/zinc/34/58/14/351345814.db2.gz BGUVRLYPQVFAHH-PHDIDXHHSA-N 0 0 200.263 0.666 10 0 BCAERN C[C@H](NCc1ccco1)C(=O)N1CCOCC1 ZINC000034936701 351349886 /nfs/dbraw/zinc/34/98/86/351349886.db2.gz DFJBZXTVYGZNSH-JTQLQIEISA-N 0 0 238.287 0.617 10 0 BCAERN Cc1nnc(CSc2nc(N)cc(=O)[nH]2)o1 ZINC000034936605 351349930 /nfs/dbraw/zinc/34/99/30/351349930.db2.gz VULIJRMRMPOQGF-UHFFFAOYSA-N 0 0 239.260 0.336 10 0 BCAERN CCC[C@H](C(=O)OCC)N1CCOC[C@@H]1CO ZINC000168264743 351361077 /nfs/dbraw/zinc/36/10/77/351361077.db2.gz PUZNGTHZLKURBV-WDEREUQCSA-N 0 0 245.319 0.411 10 0 BCAERN CC(C)CNC(=O)[C@H]1NCCO[C@H]1C ZINC000307030183 351431943 /nfs/dbraw/zinc/43/19/43/351431943.db2.gz NJBRRJIXHLNBMO-IUCAKERBSA-N 0 0 200.282 0.136 10 0 BCAERN NC(=S)N1CCOCC12CCCC2 ZINC000307024598 351434029 /nfs/dbraw/zinc/43/40/29/351434029.db2.gz WJECAGOECSXXIK-UHFFFAOYSA-N 0 0 200.307 0.875 10 0 BCAERN O=C(c1cnn2ccncc12)N1CCCO1 ZINC000231909444 351456502 /nfs/dbraw/zinc/45/65/02/351456502.db2.gz VNJGPPSVXPLDNY-UHFFFAOYSA-N 0 0 218.216 0.507 10 0 BCAERN CO[C@@]1(c2nc(N)ns2)CCOC1 ZINC000307059564 351457822 /nfs/dbraw/zinc/45/78/22/351457822.db2.gz HSLWYJJDQLYBBA-ZETCQYMHSA-N 0 0 201.251 0.382 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H](O)CO2)cs1 ZINC000306993804 351411073 /nfs/dbraw/zinc/41/10/73/351411073.db2.gz LSEMLXQFMPUQIF-MRVPVSSYSA-N 0 0 213.258 0.805 10 0 BCAERN [NH3+][C@H]1C[C@@H]([N-]C(=O)C(F)(F)F)C12CCC2 ZINC000404537236 351497911 /nfs/dbraw/zinc/49/79/11/351497911.db2.gz CWKYMTIKPDPHST-NTSWFWBYSA-N 0 0 222.210 0.935 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1CSC[C@@H](C(=O)[O-])[NH2+]1 ZINC000307148025 351498893 /nfs/dbraw/zinc/49/88/93/351498893.db2.gz PRGICJYQOMNIIC-KVPKETBZSA-N 0 0 201.291 0.801 10 0 BCAERN CONC(=O)c1nc(Br)cnc1N ZINC000307155764 351505774 /nfs/dbraw/zinc/50/57/74/351505774.db2.gz VYOZREFPHWBKKF-UHFFFAOYSA-N 0 0 247.052 0.113 10 0 BCAERN C[C@H]([NH3+])CNc1ncc(Cl)c(=O)[n-]1 ZINC000307083082 351470752 /nfs/dbraw/zinc/47/07/52/351470752.db2.gz QMWXCGDHYRHLHX-BYPYZUCNSA-N 0 0 202.645 0.595 10 0 BCAERN C[C@H](NC(=S)NN)[C@@H]1CCCCO1 ZINC000307090069 351472661 /nfs/dbraw/zinc/47/26/61/351472661.db2.gz VYUDDZUWYLCKAW-BQBZGAKWSA-N 0 0 203.311 0.282 10 0 BCAERN CCn1nncc1C(=O)[C@H]1CCO[C@H]1C ZINC000300851187 363067818 /nfs/dbraw/zinc/06/78/18/363067818.db2.gz KXVHBCMGDQFSHH-YUMQZZPRSA-N 0 0 209.249 0.906 10 0 BCAERN CCn1nncc1[C@H](N)c1cncs1 ZINC000300859588 363067888 /nfs/dbraw/zinc/06/78/88/363067888.db2.gz LYZDUTFIHQNBJZ-QMMMGPOBSA-N 0 0 209.278 0.803 10 0 BCAERN NC(=O)[C@H](N)c1cc(Cl)ccc1F ZINC000161111890 363075668 /nfs/dbraw/zinc/07/56/68/363075668.db2.gz GKCVNZWIUUWXEY-SSDOTTSWSA-N 0 0 202.616 0.964 10 0 BCAERN O=C1CSC(N2CCC[C@H]2CO)=N1 ZINC000307197404 351597849 /nfs/dbraw/zinc/59/78/49/351597849.db2.gz RMLYESFUYJDSDC-LURJTMIESA-N 0 0 200.263 0.810 10 0 BCAERN CC(C)[C@@](C)(O)CNc1nc(N)ns1 ZINC000307203292 351606658 /nfs/dbraw/zinc/60/66/58/351606658.db2.gz GRUMSZZHOFKCEY-QMMMGPOBSA-N 0 0 216.310 0.939 10 0 BCAERN CCNC(=S)NC1CCC(O)CC1 ZINC000307208896 351609081 /nfs/dbraw/zinc/60/90/81/351609081.db2.gz OQFZGDDORXDAOG-UHFFFAOYSA-N 0 0 202.323 0.774 10 0 BCAERN Cc1cnn(C)c1C(=O)c1cncn1C ZINC000307208493 351609373 /nfs/dbraw/zinc/60/93/73/351609373.db2.gz OBROKTTXNATLRV-UHFFFAOYSA-N 0 0 204.233 0.693 10 0 BCAERN CN1CCN(C)[C@@H](c2nc(C=O)cs2)C1 ZINC000226057354 351609902 /nfs/dbraw/zinc/60/99/02/351609902.db2.gz SIQCBCAUWMCYEK-SECBINFHSA-N 0 0 225.317 0.874 10 0 BCAERN Cn1c(C=O)cc(=O)n1-c1ccccc1 ZINC000075602398 180616822 /nfs/dbraw/zinc/61/68/22/180616822.db2.gz HVBDWGJNYNFZLZ-UHFFFAOYSA-N 0 0 202.213 0.989 10 0 BCAERN CC1(O)CN(c2cnc(Br)cn2)C1 ZINC000307222058 351646733 /nfs/dbraw/zinc/64/67/33/351646733.db2.gz JEBCRJLTLZOTOC-UHFFFAOYSA-N 0 0 244.092 0.810 10 0 BCAERN Cn1ncc([C@H](O)C2CC(F)(F)C2)n1 ZINC000307215636 351618041 /nfs/dbraw/zinc/61/80/41/351618041.db2.gz BFEUDRKPIQWCJG-SSDOTTSWSA-N 0 0 203.192 0.894 10 0 BCAERN Cn1c(N)nnc1SCc1ncon1 ZINC000042583700 180621432 /nfs/dbraw/zinc/62/14/32/180621432.db2.gz YUJHECQPOWPVJX-UHFFFAOYSA-N 0 0 212.238 0.073 10 0 BCAERN O=c1[nH]nc(NCc2cncs2)s1 ZINC000307234804 351703913 /nfs/dbraw/zinc/70/39/13/351703913.db2.gz FAALSFPAEXUFAU-UHFFFAOYSA-N 0 0 214.275 0.900 10 0 BCAERN Cn1c(Sc2ccc(N)cc2F)n[nH]c1=O ZINC000061592301 180624186 /nfs/dbraw/zinc/62/41/86/180624186.db2.gz FCVXAPWOYKLWSX-UHFFFAOYSA-N 0 0 240.263 0.981 10 0 BCAERN NN1C(=S)N=NC1C1CC(F)(F)C1 ZINC000307226255 351672424 /nfs/dbraw/zinc/67/24/24/351672424.db2.gz VMYGBBZXYWIZMG-UHFFFAOYSA-N 0 0 206.221 0.793 10 0 BCAERN Cc1nnc([C@@H](C)NC(N)=S)s1 ZINC000307237138 351723687 /nfs/dbraw/zinc/72/36/87/351723687.db2.gz FBTCDKPTOQAOBZ-GSVOUGTGSA-N 0 0 202.308 0.741 10 0 BCAERN NS(=O)(=O)c1cccc(F)c1C=O ZINC000307238685 351728069 /nfs/dbraw/zinc/72/80/69/351728069.db2.gz ZGNUGUABULUSLI-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN CCOC(C)(C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000393282217 351744266 /nfs/dbraw/zinc/74/42/66/351744266.db2.gz HLPIXYHOSWUQOK-BDAKNGLRSA-N 0 0 242.319 0.585 10 0 BCAERN C[C@H]1C[C@H](n2c(=O)[nH][nH]c2=S)CS1 ZINC000307242119 351746925 /nfs/dbraw/zinc/74/69/25/351746925.db2.gz IHRGBXHQCLRNIJ-WHFBIAKZSA-N 0 0 217.319 0.927 10 0 BCAERN [NH3+][C@H]([C@H]1CCCOC1)C1(C(=O)[O-])CCC1 ZINC000307253465 351779966 /nfs/dbraw/zinc/77/99/66/351779966.db2.gz VHNVAOUMWAKPDW-DTWKUNHWSA-N 0 0 213.277 0.995 10 0 BCAERN Nc1nc(N)nc(C2CC(F)(F)C2)n1 ZINC000307253068 351783145 /nfs/dbraw/zinc/78/31/45/351783145.db2.gz ULZSSZRYMDOXLN-UHFFFAOYSA-N 0 0 201.180 0.549 10 0 BCAERN C[C@@H](C(N)=S)C(=O)Nc1nccn1C ZINC000307252979 351783396 /nfs/dbraw/zinc/78/33/96/351783396.db2.gz UFRFCKXKUPYEPJ-YFKPBYRVSA-N 0 0 212.278 0.281 10 0 BCAERN Nc1nc(NCC2CC(F)(F)C2)n[nH]1 ZINC000307252620 351771159 /nfs/dbraw/zinc/77/11/59/351771159.db2.gz SPQLMOWGDIFIAU-UHFFFAOYSA-N 0 0 203.196 0.844 10 0 BCAERN Cc1nc([C@H](O)[C@@H]2COCCO2)cs1 ZINC000307251932 351773044 /nfs/dbraw/zinc/77/30/44/351773044.db2.gz RBTUOTXCVAZJAG-IUCAKERBSA-N 0 0 215.274 0.900 10 0 BCAERN C[C@H]1OCCN(c2nc(N)ns2)[C@H]1C ZINC000307262692 351809589 /nfs/dbraw/zinc/80/95/89/351809589.db2.gz XLPUURVRECRNCE-NTSWFWBYSA-N 0 0 214.294 0.734 10 0 BCAERN O=C(NC1CCSCC1)C1COC1 ZINC000307264635 351811926 /nfs/dbraw/zinc/81/19/26/351811926.db2.gz XJEOLRPIGJSPQU-UHFFFAOYSA-N 0 0 201.291 0.645 10 0 BCAERN Cc1ncc(C(N)=S)c(N2CCC2)n1 ZINC000307268025 351813801 /nfs/dbraw/zinc/81/38/01/351813801.db2.gz FGAATOGVKUKJDR-UHFFFAOYSA-N 0 0 208.290 0.629 10 0 BCAERN C[S@](=N)(=O)N1CCc2n[nH]cc2C1 ZINC000404691816 351839950 /nfs/dbraw/zinc/83/99/50/351839950.db2.gz SQWJZHLYINKRDX-CYBMUJFWSA-N 0 0 200.267 0.359 10 0 BCAERN CNC(=S)N1CCC[C@H]2COC[C@H]21 ZINC000307282030 351845843 /nfs/dbraw/zinc/84/58/43/351845843.db2.gz GSVNXQUYMPPFFJ-JGVFFNPUSA-N 0 0 200.307 0.602 10 0 BCAERN Cn1cc(CNc2ccc(=O)n(C)c2)nn1 ZINC000054860692 180652498 /nfs/dbraw/zinc/65/24/98/180652498.db2.gz CQOHMRJROXEBSI-UHFFFAOYSA-N 0 0 219.248 0.126 10 0 BCAERN Cn1cc(CNc2ncc(N)cn2)cn1 ZINC000041054686 180652676 /nfs/dbraw/zinc/65/26/76/180652676.db2.gz ZHVGCKYXMCDSKG-UHFFFAOYSA-N 0 0 204.237 0.404 10 0 BCAERN CC1(C)OCC[C@]12NC(=S)NC2=O ZINC000307301434 351925349 /nfs/dbraw/zinc/92/53/49/351925349.db2.gz UBANOXRTNATYLI-MRVPVSSYSA-N 0 0 200.263 0.340 10 0 BCAERN COc1cc(-c2nnc(N)s2)nn1C ZINC000300889402 363098670 /nfs/dbraw/zinc/09/86/70/363098670.db2.gz BHVWEXDKVUZCSQ-UHFFFAOYSA-N 0 0 211.250 0.529 10 0 BCAERN NC(=O)[C@H](O)c1cccc(O)c1Cl ZINC000307298080 351911688 /nfs/dbraw/zinc/91/16/88/351911688.db2.gz QOJJJOWISAFSNH-SSDOTTSWSA-N 0 0 201.609 0.564 10 0 BCAERN O=C([O-])C1CC[NH+]([C@H]2[C@@H]3COC[C@@H]32)CC1 ZINC000725269600 538101769 /nfs/dbraw/zinc/10/17/69/538101769.db2.gz NHDPLOGUNHKBNQ-MYJAWHEDSA-N 0 0 211.261 0.428 10 0 BCAERN Cc1nnc(NC2CS(=O)(=O)C2)s1 ZINC000307311623 351987435 /nfs/dbraw/zinc/98/74/35/351987435.db2.gz CESNJJBDSPIXSK-UHFFFAOYSA-N 0 0 219.291 0.055 10 0 BCAERN Nc1nc(N[C@H]2CCC(F)(F)C2)n[nH]1 ZINC000307322841 352022128 /nfs/dbraw/zinc/02/21/28/352022128.db2.gz CKTCZZJCBMSAGX-BYPYZUCNSA-N 0 0 203.196 0.987 10 0 BCAERN Cn1ccc(=O)n(CCc2cccs2)c1=O ZINC000104299370 180682210 /nfs/dbraw/zinc/68/22/10/180682210.db2.gz BFTQWUIHARIZID-UHFFFAOYSA-N 0 0 236.296 0.851 10 0 BCAERN CCC[C@@H](CNC(=O)[C@@H]1COCCN1)OCC ZINC000638458301 352268981 /nfs/dbraw/zinc/26/89/81/352268981.db2.gz QWTCWYXLNUZUHW-QWRGUYRKSA-N 0 0 244.335 0.296 10 0 BCAERN C[C@@H]1COCC[C@@H]1[NH2+][C@H]1CC[C@@H]1C(=O)[O-] ZINC000300935991 363168315 /nfs/dbraw/zinc/16/83/15/363168315.db2.gz DGULAKJUJSEMEB-KATARQTJSA-N 0 0 213.277 0.864 10 0 BCAERN CNS(=O)(=O)c1ccc(OC)c(O)c1 ZINC000725270586 538102603 /nfs/dbraw/zinc/10/26/03/538102603.db2.gz QBNDOYCJMMWYFB-UHFFFAOYSA-N 0 0 217.246 0.309 10 0 BCAERN Cn1ccc(C[C@H]2CC[C@@H](C(=O)[O-])[NH2+]2)n1 ZINC000082949063 180708257 /nfs/dbraw/zinc/70/82/57/180708257.db2.gz CAYISIMGZDRQPF-APPZFPTMSA-N 0 0 209.249 0.168 10 0 BCAERN C[C@@H](CNC(=O)[C@H]1C[C@H]1C)N1CCOCC1 ZINC000252154506 363181528 /nfs/dbraw/zinc/18/15/28/363181528.db2.gz OZNMLIIELIHRBV-VWYCJHECSA-N 0 0 226.320 0.479 10 0 BCAERN CO[C@@H]1COCC[C@@]12[NH2+][C@H](C)CS2 ZINC000307354543 352310386 /nfs/dbraw/zinc/31/03/86/352310386.db2.gz RPRGFSIEMNEHAZ-HLTSFMKQSA-N 0 0 203.307 0.843 10 0 BCAERN Nc1nnc(-c2csc(Cl)c2)n1N ZINC000307358016 352330851 /nfs/dbraw/zinc/33/08/51/352330851.db2.gz XWJQTJNPNWHYOL-UHFFFAOYSA-N 0 0 215.669 0.956 10 0 BCAERN CSc1cnc(N[C@H]2C[C@H]2CO)nc1 ZINC000307359698 352343162 /nfs/dbraw/zinc/34/31/62/352343162.db2.gz FNMBNSPLUIZJEK-XPUUQOCRSA-N 0 0 211.290 0.991 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NCC[C@@H]1CC=CCC1 ZINC000638602739 352438554 /nfs/dbraw/zinc/43/85/54/352438554.db2.gz YKDCIJVXLKNGNL-ZJUUUORDSA-N 0 0 239.319 0.052 10 0 BCAERN Cn1nccc1-c1cccc(S(N)(=O)=O)c1 ZINC000604941654 352408090 /nfs/dbraw/zinc/40/80/90/352408090.db2.gz YHLOKNQQNGXHOV-UHFFFAOYSA-N 0 0 237.284 0.735 10 0 BCAERN CC[C@H](C)[C@H]1N[C@]2(CCSC2)NC1=O ZINC000307366143 352449915 /nfs/dbraw/zinc/44/99/15/352449915.db2.gz KMFBSYMZLDKOJQ-QXFUBDJGSA-N 0 0 214.334 0.954 10 0 BCAERN O=c1ccnc(S[C@H]2COC[C@@H]2O)[nH]1 ZINC000307371934 352470612 /nfs/dbraw/zinc/47/06/12/352470612.db2.gz QMXMDKFPVANHPW-WDSKDSINSA-N 0 0 214.246 0.034 10 0 BCAERN C[C@@H](N[C@@H]1CCOC1=O)C(=O)N1CCCCC1 ZINC000040176510 352481704 /nfs/dbraw/zinc/48/17/04/352481704.db2.gz QIIWGRBBPXVLFG-NXEZZACHSA-N 0 0 240.303 0.293 10 0 BCAERN CCCCCNC(=O)[C@@H](C)N[C@@H]1CCOC1=O ZINC000040176514 352481807 /nfs/dbraw/zinc/48/18/07/352481807.db2.gz RDFJLEYXPNYNOU-NXEZZACHSA-N 0 0 242.319 0.586 10 0 BCAERN C[C@@H](C[S@](C)=O)N1CCCNC1=O ZINC000229099649 352547527 /nfs/dbraw/zinc/54/75/27/352547527.db2.gz NHHWLMQYZDUJMF-CPFSXVBKSA-N 0 0 204.295 0.169 10 0 BCAERN CCn1cnc(C(=O)c2cncnc2)c1 ZINC000307382598 352502010 /nfs/dbraw/zinc/50/20/10/352502010.db2.gz BXEMLEZFFSIIEP-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN COc1ccc2c(c1)[C@@H](S(N)(=O)=O)CC2 ZINC000086244811 538104037 /nfs/dbraw/zinc/10/40/37/538104037.db2.gz GIDDLNCDLXVQRT-JTQLQIEISA-N 0 0 227.285 0.971 10 0 BCAERN C/C=C/CNC(=O)[C@H]1CC(F)(F)CN1 ZINC000638689215 352525230 /nfs/dbraw/zinc/52/52/30/352525230.db2.gz HSAPZIZKCQSYAR-TYWZFMJISA-N 0 0 204.220 0.676 10 0 BCAERN C=C(Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000307477789 352618072 /nfs/dbraw/zinc/61/80/72/352618072.db2.gz VSHSIQPFLXXFNL-ZCFIWIBFSA-N 0 0 223.681 0.042 10 0 BCAERN NS(=O)(=O)c1ccc(F)c(C=O)c1 ZINC000307421223 352590744 /nfs/dbraw/zinc/59/07/44/352590744.db2.gz ZVMSFENUPXOCSA-UHFFFAOYSA-N 0 0 203.194 0.286 10 0 BCAERN NC(=O)c1cc(=O)[nH]cc1C(F)(F)F ZINC000307452857 352608390 /nfs/dbraw/zinc/60/83/90/352608390.db2.gz XWTOIUHCYNQEDM-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN Cc1ncc([C@@H](N)c2cnn(C)n2)s1 ZINC000307475476 352619545 /nfs/dbraw/zinc/61/95/45/352619545.db2.gz KFTYEHQWKNHLTN-QMMMGPOBSA-N 0 0 209.278 0.628 10 0 BCAERN O=C(c1ccc(F)cc1)[C@@H]1COCCN1 ZINC000214950081 352564573 /nfs/dbraw/zinc/56/45/73/352564573.db2.gz PDIJTAHTCCTJKY-JTQLQIEISA-N 0 0 209.220 0.997 10 0 BCAERN CC(C)(C)NC(=O)NCC1(F)CNC1 ZINC000725273083 538104583 /nfs/dbraw/zinc/10/45/83/538104583.db2.gz QNPTZAHPKBCZLT-UHFFFAOYSA-N 0 0 203.261 0.396 10 0 BCAERN CC(C)S(=O)(=O)N1CC[C@@](C)(CO)C1 ZINC000307400241 352572589 /nfs/dbraw/zinc/57/25/89/352572589.db2.gz ZQBJSHZUHQDPDI-SECBINFHSA-N 0 0 221.322 0.429 10 0 BCAERN Cc1csc(N2C(=O)CNC2=S)n1 ZINC000307403511 352577488 /nfs/dbraw/zinc/57/74/88/352577488.db2.gz DTFPBUSEZQURBO-UHFFFAOYSA-N 0 0 213.287 0.673 10 0 BCAERN CCn1ccc(-n2c(=O)[nH][nH]c2=S)n1 ZINC000300889696 352577818 /nfs/dbraw/zinc/57/78/18/352577818.db2.gz OIJASKLKHDXCEE-UHFFFAOYSA-N 0 0 211.250 0.066 10 0 BCAERN Cc1ccnc(NC2CCN(CC(N)=O)CC2)c1 ZINC000043561526 352640648 /nfs/dbraw/zinc/64/06/48/352640648.db2.gz OXNLIZFEFWOTDE-UHFFFAOYSA-N 0 0 248.330 0.752 10 0 BCAERN NC(=O)CNc1c(N)ccc(Cl)c1F ZINC000307537768 352643623 /nfs/dbraw/zinc/64/36/23/352643623.db2.gz RHQKVJHHUCTOFT-UHFFFAOYSA-N 0 0 217.631 0.959 10 0 BCAERN C[S@](=O)C1(Cn2cnnc2Cl)CC1 ZINC000307540510 352644336 /nfs/dbraw/zinc/64/43/36/352644336.db2.gz WEDLPJQNBCMYIN-ZDUSSCGKSA-N 0 0 219.697 0.843 10 0 BCAERN O=C1CC[C@H](N2CCC[S@@](=O)CC2)C1 ZINC000307542516 352646040 /nfs/dbraw/zinc/64/60/40/352646040.db2.gz QFYJTRKQAOCRFH-LKFCYVNXSA-N 0 0 215.318 0.562 10 0 BCAERN CCc1nnsc1C(=O)c1cnn(C)n1 ZINC000307550381 352647544 /nfs/dbraw/zinc/64/75/44/352647544.db2.gz OQMDLAUJOSCBSB-UHFFFAOYSA-N 0 0 223.261 0.460 10 0 BCAERN CN1CC(Nc2ncncc2Br)C1 ZINC000307552692 352647898 /nfs/dbraw/zinc/64/78/98/352647898.db2.gz KUAPFRXBKOYOEM-UHFFFAOYSA-N 0 0 243.108 0.965 10 0 BCAERN C[C@H](C(=O)NC1CC(O)C1)C(C)(F)F ZINC000307553558 352648071 /nfs/dbraw/zinc/64/80/71/352648071.db2.gz RKIBQCWFLFZBPF-GRQBKTHUSA-N 0 0 207.220 0.917 10 0 BCAERN COCc1ccc(S(N)(=O)=O)cc1C ZINC000133896284 352650810 /nfs/dbraw/zinc/65/08/10/352650810.db2.gz HCGNUEMQWPVRJG-UHFFFAOYSA-N 0 0 215.274 0.789 10 0 BCAERN Cc1nn(C)c(C)c1/C=C/C(=O)NCCCO ZINC000035201550 187767363 /nfs/dbraw/zinc/76/73/63/187767363.db2.gz MUTVGYCYVBQHPL-AATRIKPKSA-N 0 0 237.303 0.549 10 0 BCAERN COC(=O)[C@H](C)CC(C(C)=O)C(C)=O ZINC000044950560 352661262 /nfs/dbraw/zinc/66/12/62/352661262.db2.gz DIIPTRHCRHVEEI-ZCFIWIBFSA-N 0 0 200.234 0.980 10 0 BCAERN C=C1OC[C@H]2OC(OCC)O[C@@H]2CO1 ZINC000039099123 187775183 /nfs/dbraw/zinc/77/51/83/187775183.db2.gz FBVREYGCSKGXGG-HTQZYQBOSA-N 0 0 202.206 0.609 10 0 BCAERN CC(C)[C@H](NC(=O)N[C@H]1CC[N@H+](C)C1)C(=O)[O-] ZINC000042549746 187776066 /nfs/dbraw/zinc/77/60/66/187776066.db2.gz GWTBBIWECCZWGS-IUCAKERBSA-N 0 0 243.307 0.099 10 0 BCAERN CCNC(=S)N[C@H]1CCC[C@H](O)C1 ZINC000307600660 352666162 /nfs/dbraw/zinc/66/61/62/352666162.db2.gz RFNHHSGCVAVQDV-YUMQZZPRSA-N 0 0 202.323 0.774 10 0 BCAERN [NH3+][C@@H](CNc1cc(F)cc(F)c1)C(=O)[O-] ZINC000232443510 352667324 /nfs/dbraw/zinc/66/73/24/352667324.db2.gz WQMAJASABACCTO-QMMMGPOBSA-N 0 0 216.187 0.789 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)CC(C)(C)NC1=O ZINC000059043816 352667694 /nfs/dbraw/zinc/66/76/94/352667694.db2.gz LRNBTAUZXVJQMH-SSDOTTSWSA-N 0 0 213.233 0.033 10 0 BCAERN Cc1cnc(Cl)nc1N[C@H]1CNC(=O)C1 ZINC000229241815 352669229 /nfs/dbraw/zinc/66/92/29/352669229.db2.gz MVIPYVSJYNDWTL-ZCFIWIBFSA-N 0 0 226.667 0.739 10 0 BCAERN CC(C)[C@@H]1[C@H](C)NC[C@H](C)S1(=O)=O ZINC000307484477 352620194 /nfs/dbraw/zinc/62/01/94/352620194.db2.gz AQQYJEWWSURHHL-XHNCKOQMSA-N 0 0 205.323 0.806 10 0 BCAERN CO[C@H]1CCNC(=O)N(C(C)C)C1=O ZINC000307495520 352625347 /nfs/dbraw/zinc/62/53/47/352625347.db2.gz IYCKVSMMUADXKS-ZETCQYMHSA-N 0 0 200.238 0.352 10 0 BCAERN Cc1ccc(N)c(C(=O)N2CC[C@H](O)C2)c1 ZINC000061714046 187783825 /nfs/dbraw/zinc/78/38/25/187783825.db2.gz QIHCICVEMDECMR-VIFPVBQESA-N 0 0 220.272 0.784 10 0 BCAERN CNC(=S)NC[C@@H]1C[C@@H]2CC[C@H]1O2 ZINC000307511423 352631696 /nfs/dbraw/zinc/63/16/96/352631696.db2.gz BZKBMLAJDHJQCM-BIIVOSGPSA-N 0 0 200.307 0.648 10 0 BCAERN O=C1CN[C@@H](c2nc(Cl)cs2)N1 ZINC000307514408 352632376 /nfs/dbraw/zinc/63/23/76/352632376.db2.gz OKTZUONFNJIRKO-RXMQYKEDSA-N 0 0 203.654 0.515 10 0 BCAERN C[C@]1(C(=O)N2CCCC(=O)C2)CCCO1 ZINC000133874425 352632871 /nfs/dbraw/zinc/63/28/71/352632871.db2.gz YYVRIMDQFWKIBD-LLVKDONJSA-N 0 0 211.261 0.747 10 0 BCAERN C[C@@]1([C@H]2CCCC[NH2+]2)N[C@@H](C(=O)[O-])CS1 ZINC000307518000 352633027 /nfs/dbraw/zinc/63/30/27/352633027.db2.gz UQSKVQNQDXFROJ-NQMVMOMDSA-N 0 0 230.333 0.634 10 0 BCAERN O[C@H]1COC[C@H]1Nc1ncc(Cl)s1 ZINC000307625757 352702458 /nfs/dbraw/zinc/70/24/58/352702458.db2.gz SSWVJVWUADDSIQ-UHNVWZDZSA-N 0 0 220.681 0.968 10 0 BCAERN O=S1(=O)CC(CCNc2ncns2)C1 ZINC000307628595 352708734 /nfs/dbraw/zinc/70/87/34/352708734.db2.gz MMXUYCVBNXLKQD-UHFFFAOYSA-N 0 0 233.318 0.385 10 0 BCAERN Nc1nsc(N[C@@H]2CCC[C@@H]2O)n1 ZINC000307616524 352673545 /nfs/dbraw/zinc/67/35/45/352673545.db2.gz QGSUYBPAXUCEMA-UHNVWZDZSA-N 0 0 200.267 0.446 10 0 BCAERN Nc1nsc(N[C@@H]2CCC[C@H]2O)n1 ZINC000307616523 352673614 /nfs/dbraw/zinc/67/36/14/352673614.db2.gz QGSUYBPAXUCEMA-RFZPGFLSSA-N 0 0 200.267 0.446 10 0 BCAERN CC(=O)NCCNc1cc(N)ns1 ZINC000232451536 352674794 /nfs/dbraw/zinc/67/47/94/352674794.db2.gz BXVBHBOSOLOHLC-UHFFFAOYSA-N 0 0 200.267 0.273 10 0 BCAERN Brc1nnc(Cn2cncn2)s1 ZINC000232465682 352722344 /nfs/dbraw/zinc/72/23/44/352722344.db2.gz ZPOHGJQEPVEPHQ-UHFFFAOYSA-N 0 0 246.093 0.940 10 0 BCAERN CNC(=O)[C@H]1CSC(C)(C)N1C=O ZINC000307631663 352722862 /nfs/dbraw/zinc/72/28/62/352722862.db2.gz PBHPMZCXGSYDOI-ZCFIWIBFSA-N 0 0 202.279 0.042 10 0 BCAERN Cn1ncc(CC(=O)C2CCOCC2)n1 ZINC000307635693 352723998 /nfs/dbraw/zinc/72/39/98/352723998.db2.gz SGGPFSKZRFKFCW-UHFFFAOYSA-N 0 0 209.249 0.353 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](O)C(=O)[O-])[C@@H](C)C1 ZINC000307637721 352725792 /nfs/dbraw/zinc/72/57/92/352725792.db2.gz XEWSDLJTJMIDOR-HRDYMLBCSA-N 0 0 201.266 0.552 10 0 BCAERN O=C(C(F)F)N1CC(n2cccn2)C1 ZINC000365939118 187838573 /nfs/dbraw/zinc/83/85/73/187838573.db2.gz ZNFRUHQKOGIIJB-UHFFFAOYSA-N 0 0 201.176 0.532 10 0 BCAERN CCCOC(C)(C)CS(=O)(=O)NC ZINC000725273420 538105138 /nfs/dbraw/zinc/10/51/38/538105138.db2.gz AKFKTMNLAOEULX-UHFFFAOYSA-N 0 0 209.311 0.741 10 0 BCAERN C[C@H]1[C@H](C(=O)[O-])CCC[N@@H+]1CC(C)(C)O ZINC000307699534 352975655 /nfs/dbraw/zinc/97/56/55/352975655.db2.gz KIWJMXBNMRIZLP-DTWKUNHWSA-N 0 0 215.293 0.942 10 0 BCAERN NNCCc1ncccc1Br ZINC000306205914 352993758 /nfs/dbraw/zinc/99/37/58/352993758.db2.gz HQNAQABBVNOGDK-UHFFFAOYSA-N 0 0 216.082 0.850 10 0 BCAERN Cc1ccc(F)c(OS(N)(=O)=O)c1 ZINC000307701664 352990173 /nfs/dbraw/zinc/99/01/73/352990173.db2.gz SIMPFMYXYXBZPB-UHFFFAOYSA-N 0 0 205.210 0.716 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1ccccn1 ZINC000085274928 323941118 /nfs/dbraw/zinc/94/11/18/323941118.db2.gz OSHMQQLYKVDOGG-BDAKNGLRSA-N 0 0 210.233 0.005 10 0 BCAERN C[C@](O)(Cc1csnn1)[C@H]1CCOC1 ZINC000306545050 353022903 /nfs/dbraw/zinc/02/29/03/353022903.db2.gz AMLLZGBRGNPVBN-CBAPKCEASA-N 0 0 214.290 0.868 10 0 BCAERN CNC(=S)N1CCCOCC12CC2 ZINC000306279160 353001972 /nfs/dbraw/zinc/00/19/72/353001972.db2.gz HDYWNJZEKAFPLK-UHFFFAOYSA-N 0 0 200.307 0.746 10 0 BCAERN C[C@@H]1CN[C@@H](c2ccc(F)cc2)C(=O)N1 ZINC000108319566 323944155 /nfs/dbraw/zinc/94/41/55/323944155.db2.gz BKQJMUPISSYQPW-XCBNKYQSSA-N 0 0 208.236 0.975 10 0 BCAERN CC1(NC(=O)[C@H]2CSC(=O)N2)CC1 ZINC000307282517 353066410 /nfs/dbraw/zinc/06/64/10/353066410.db2.gz LCWDNMGNBCECLX-RXMQYKEDSA-N 0 0 200.263 0.480 10 0 BCAERN CC[S@](=O)n1cc(Br)c(N)n1 ZINC000306774189 353038000 /nfs/dbraw/zinc/03/80/00/353038000.db2.gz JOBNAUMJEMUBGP-NSHDSACASA-N 0 0 238.110 0.760 10 0 BCAERN S=C1N=NCN1C1COCCOC1 ZINC000306814802 353040953 /nfs/dbraw/zinc/04/09/53/353040953.db2.gz BSIYBDOFVHHAPC-UHFFFAOYSA-N 0 0 201.251 0.155 10 0 BCAERN O=C(C1CC(F)(F)C1)N1C[C@H](O)CO1 ZINC000306857901 353042867 /nfs/dbraw/zinc/04/28/67/353042867.db2.gz YWOJZOFIMREBFS-LURJTMIESA-N 0 0 207.176 0.166 10 0 BCAERN Cn1cc([C@@H](N)C(=O)c2ccc[nH]2)cn1 ZINC000306938839 353046328 /nfs/dbraw/zinc/04/63/28/353046328.db2.gz KBRDBWFIUNEABV-SECBINFHSA-N 0 0 204.233 0.631 10 0 BCAERN CO[C@]1(c2nc(N)ns2)CCOC1 ZINC000307059563 353052087 /nfs/dbraw/zinc/05/20/87/353052087.db2.gz HSLWYJJDQLYBBA-SSDOTTSWSA-N 0 0 201.251 0.382 10 0 BCAERN CC[C@H]1CN(C(=O)NC(C)C)C[C@@H]1O ZINC000307719260 353109102 /nfs/dbraw/zinc/10/91/02/353109102.db2.gz QYQSGLSSYYSWJN-IUCAKERBSA-N 0 0 200.282 0.807 10 0 BCAERN CC(=O)OC[C@H]1CCCCS1(=O)=O ZINC000307721940 353110748 /nfs/dbraw/zinc/11/07/48/353110748.db2.gz RFOJFKSWLSRGLM-MRVPVSSYSA-N 0 0 206.263 0.517 10 0 BCAERN Cc1c[nH]cc(C(=O)N[C@H]2CCO[C@@H]2C)c1=O ZINC000344766979 353112616 /nfs/dbraw/zinc/11/26/16/353112616.db2.gz YBIGSLDSLXSLFT-SCZZXKLOSA-N 0 0 236.271 0.591 10 0 BCAERN Cc1c[nH]c(=S)n1C1CS(=O)(=O)C1 ZINC000307727594 353114627 /nfs/dbraw/zinc/11/46/27/353114627.db2.gz FFTZYWQUDAGLIL-UHFFFAOYSA-N 0 0 218.303 0.450 10 0 BCAERN Nc1n[nH]c(-c2ncncc2Br)n1 ZINC000307576878 353085016 /nfs/dbraw/zinc/08/50/16/353085016.db2.gz OEFWYOUTEYPJGZ-UHFFFAOYSA-N 0 0 241.052 0.606 10 0 BCAERN CC(F)(F)C(=O)N[C@@H]1CC[S@](=O)C1 ZINC000307746679 353099338 /nfs/dbraw/zinc/09/93/38/353099338.db2.gz WBSGDQXTLURLHJ-GMAUIZIOSA-N 0 0 211.233 0.279 10 0 BCAERN COC(=O)[C@]1(O)COc2ccccc2O1 ZINC000536951349 323956835 /nfs/dbraw/zinc/95/68/35/323956835.db2.gz QXPVUJORGLRDAN-JTQLQIEISA-N 0 0 210.185 0.319 10 0 BCAERN CCN1C(=O)[C@]2(CCSC2)NC1=S ZINC000307755802 353130053 /nfs/dbraw/zinc/13/00/53/353130053.db2.gz FOTGQQBVRDINKQ-MRVPVSSYSA-N 0 0 216.331 0.599 10 0 BCAERN Cc1c[nH]nc1-c1nc(N)nc(Cl)n1 ZINC000307759246 353130991 /nfs/dbraw/zinc/13/09/91/353130991.db2.gz QXTFEHHRIYUXDA-UHFFFAOYSA-N 0 0 210.628 0.806 10 0 BCAERN [NH3+][C@@H](Cc1ncc(Cl)s1)C(=O)[O-] ZINC000223093197 353135046 /nfs/dbraw/zinc/13/50/46/353135046.db2.gz XOVLSDADIOEQNQ-VKHMYHEASA-N 0 0 206.654 0.751 10 0 BCAERN Cn1nccc1NC(=O)c1csc(N)n1 ZINC000055189075 180852383 /nfs/dbraw/zinc/85/23/83/180852383.db2.gz GRXFCQKTINIJCC-UHFFFAOYSA-N 0 0 223.261 0.711 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@H]2CC(F)(F)CN2)[C@H](C)O1 ZINC000638943990 353144930 /nfs/dbraw/zinc/14/49/30/353144930.db2.gz MCVOQGXPWWRIMQ-RYPBNFRJSA-N 0 0 248.273 0.666 10 0 BCAERN CC(C)C[C@@H](C)C(=O)N1CCO[C@H](CO)C1 ZINC000360935183 188070068 /nfs/dbraw/zinc/07/00/68/188070068.db2.gz ASPQJLFEBKWJSR-MNOVXSKESA-N 0 0 229.320 0.888 10 0 BCAERN CC1(c2ccc(CCO)nc2)OCCO1 ZINC000006349488 188102893 /nfs/dbraw/zinc/10/28/93/188102893.db2.gz FJBONGHBPVZNDT-UHFFFAOYSA-N 0 0 209.245 0.836 10 0 in-vitro BCAERN C[C@@H]([NH2+][C@@H](C)C(=O)[O-])C(=O)N1CCCC1 ZINC000035389029 188103188 /nfs/dbraw/zinc/10/31/88/188103188.db2.gz ZSNIIUTYVNZQCJ-SFYZADRCSA-N 0 0 214.265 0.060 10 0 BCAERN COP(=O)(CC(=O)c1cnn(C)n1)OC ZINC000308964929 538109676 /nfs/dbraw/zinc/10/96/76/538109676.db2.gz LUCRPHXVEVQYNP-UHFFFAOYSA-N 0 0 233.164 0.484 10 0 BCAERN Nc1cccn(CO[C@@H]2CCOC2)c1=O ZINC000308995876 538110020 /nfs/dbraw/zinc/11/00/20/538110020.db2.gz JTSVUZPEBBKWNL-MRVPVSSYSA-N 0 0 210.233 0.194 10 0 BCAERN O=C1NC(=O)c2cc(CCCCO)ccc21 ZINC000039098128 188110281 /nfs/dbraw/zinc/11/02/81/188110281.db2.gz LJUUIKZUBCPNET-UHFFFAOYSA-N 0 0 219.240 0.885 10 0 BCAERN NC(=O)c1ccccc1C[N@H+](CC(=O)[O-])C1CC1 ZINC000037598052 188113927 /nfs/dbraw/zinc/11/39/27/188113927.db2.gz DVECPCNOIQLIDW-UHFFFAOYSA-N 0 0 248.282 0.835 10 0 BCAERN CC(C)[C@@]1(C)CC(=O)N(Cc2nc[nH]n2)C1=O ZINC000037903897 188114788 /nfs/dbraw/zinc/11/47/88/188114788.db2.gz KARFECWRRLSHFV-LLVKDONJSA-N 0 0 236.275 0.726 10 0 BCAERN Cn1cc(C[NH2+][C@H]2CCCC[C@H]2O)cn1 ZINC000041054827 188118506 /nfs/dbraw/zinc/11/85/06/188118506.db2.gz NEOWKYXTMZFGLD-WDEREUQCSA-N 0 0 209.293 0.813 10 0 BCAERN CC(C)([NH3+])C(=O)N(CC(=O)[O-])C1CCCC1 ZINC000040924818 188118603 /nfs/dbraw/zinc/11/86/03/188118603.db2.gz XYJQTQQZVHBOQZ-UHFFFAOYSA-N 0 0 228.292 0.580 10 0 BCAERN COc1cccnc1[C@H](O)c1cn[nH]c1 ZINC000309127549 538110461 /nfs/dbraw/zinc/11/04/61/538110461.db2.gz WUDNSWUFQZZPBX-SNVBAGLBSA-N 0 0 205.217 0.895 10 0 BCAERN CC(=O)Nc1ncc2c(n1)CC[C@@H](O)C2 ZINC000043464136 188121370 /nfs/dbraw/zinc/12/13/70/188121370.db2.gz TWNLDFWWQYJHSH-MRVPVSSYSA-N 0 0 207.233 0.285 10 0 BCAERN Cc1cc2[nH]c(=O)c(=O)n(C)c2cc1C ZINC000013821237 188106364 /nfs/dbraw/zinc/10/63/64/188106364.db2.gz ZUQUSPPQQXAYFG-UHFFFAOYSA-N 0 0 204.229 0.844 10 0 BCAERN COc1ccc2[nH]c(=O)c3c(c2c1)C(=O)NC3 ZINC000089212252 188144628 /nfs/dbraw/zinc/14/46/28/188144628.db2.gz WWVZHIDTXGCQGX-UHFFFAOYSA-N 0 0 230.223 0.780 10 0 BCAERN C(Cn1nnnc1CNC1CC1)[C@@H]1CCCO1 ZINC000054747941 188126981 /nfs/dbraw/zinc/12/69/81/188126981.db2.gz UNEDKFSHGJQTPZ-JTQLQIEISA-N 0 0 237.307 0.494 10 0 BCAERN CC(C)N(CC(N)=O)C(=O)c1csc(N)n1 ZINC000055185578 188127141 /nfs/dbraw/zinc/12/71/41/188127141.db2.gz BLSWMYLFZQWYHR-UHFFFAOYSA-N 0 0 242.304 0.061 10 0 BCAERN CC(C)(NC(=O)[C@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] ZINC000070502915 188130538 /nfs/dbraw/zinc/13/05/38/188130538.db2.gz ICAXQOLKMYMKSV-JGVFFNPUSA-N 0 0 228.292 0.483 10 0 BCAERN CC(=O)N1C(=O)c2cccc(N)c2C1=O ZINC000070236954 188130739 /nfs/dbraw/zinc/13/07/39/188130739.db2.gz YQQDGGMABIGWAK-UHFFFAOYSA-N 0 0 204.185 0.411 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc(F)cc2[O-])C[C@@H]1[NH3+] ZINC000235645392 188133975 /nfs/dbraw/zinc/13/39/75/188133975.db2.gz MQHRRJSZCQZVDX-XVKPBYJWSA-N 0 0 238.262 0.951 10 0 BCAERN CC(C)(CO)NC(=O)c1cccc(F)c1N ZINC000082697577 188139317 /nfs/dbraw/zinc/13/93/17/188139317.db2.gz ZHJMLVDYZCGDQK-UHFFFAOYSA-N 0 0 226.251 0.909 10 0 BCAERN CC1(C)C[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000044367100 188153125 /nfs/dbraw/zinc/15/31/25/188153125.db2.gz GVOXNGBEZFFHPV-SSDOTTSWSA-N 0 0 209.249 0.167 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)NCCC[C@H](C)CO ZINC000226698335 188154767 /nfs/dbraw/zinc/15/47/67/188154767.db2.gz CKSHGUZFBUFVSA-UWVGGRQHSA-N 0 0 216.325 0.495 10 0 BCAERN COc1ccc(C)nc1NC(=O)[C@@H](C)[NH3+] ZINC000157391755 188155884 /nfs/dbraw/zinc/15/58/84/188155884.db2.gz PNDDJPNCAUDCKI-SSDOTTSWSA-N 0 0 209.249 0.684 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)NC1(CO)CCCC1 ZINC000053071976 188161034 /nfs/dbraw/zinc/16/10/34/188161034.db2.gz UFRBTCWPJSJKFA-VIFPVBQESA-N 0 0 214.309 0.391 10 0 BCAERN OC[C@H]1C[C@@H](O)CN1Cc1ccc(F)c(F)c1 ZINC000184010869 188169075 /nfs/dbraw/zinc/16/90/75/188169075.db2.gz SCFNRQJMAMGVQZ-NXEZZACHSA-N 0 0 243.253 0.892 10 0 BCAERN [NH3+][C@@H](CSC[C@@H]1CCCO1)C(=O)[O-] ZINC000019518526 188173512 /nfs/dbraw/zinc/17/35/12/188173512.db2.gz AGIXDTJBCKCUQZ-BQBZGAKWSA-N 0 0 205.279 0.311 10 0 BCAERN CN(C)c1cncc(C(N)=O)c1OC1CC1 ZINC000095726531 188146464 /nfs/dbraw/zinc/14/64/64/188146464.db2.gz JVESDWKDRBDLQO-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CNC(=O)c1ccc(C(=O)N(C)C)cc1O ZINC000095712293 188146723 /nfs/dbraw/zinc/14/67/23/188146723.db2.gz YCICAUVJMYVNTQ-UHFFFAOYSA-N 0 0 222.244 0.454 10 0 BCAERN Cc1cc2[nH]c(=O)n(CC(C)C)c(=O)c2[nH]1 ZINC000096032964 188147623 /nfs/dbraw/zinc/14/76/23/188147623.db2.gz LQMYGQRCVWZKPC-UHFFFAOYSA-N 0 0 221.260 0.982 10 0 BCAERN CCCn1ncnc1CN[C@@H](C)COC ZINC000083977344 538112643 /nfs/dbraw/zinc/11/26/43/538112643.db2.gz HPECQWSZRIASEN-VIFPVBQESA-N 0 0 212.297 0.813 10 0 BCAERN NCC(=O)c1ccnc(Br)c1 ZINC000083298905 188179683 /nfs/dbraw/zinc/17/96/83/188179683.db2.gz FCHWNOIMVYMITB-UHFFFAOYSA-N 0 0 215.050 0.986 10 0 BCAERN [NH3+][C@@H](CSc1ccccc1O)C(=O)[O-] ZINC000027738843 188179903 /nfs/dbraw/zinc/17/99/03/188179903.db2.gz XGKAVEHSNWTCMH-LURJTMIESA-N 0 0 213.258 0.896 10 0 BCAERN COc1ccc(O[C@H](C)C(N)=O)c(N)c1 ZINC000026513884 188180408 /nfs/dbraw/zinc/18/04/08/188180408.db2.gz UMMYSDMKWVHZPD-ZCFIWIBFSA-N 0 0 210.233 0.530 10 0 BCAERN CC(C)N(C)C(=O)C[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000062134446 188184192 /nfs/dbraw/zinc/18/41/92/188184192.db2.gz OMLSZNWLVCCNFE-VIFPVBQESA-N 0 0 228.292 0.260 10 0 BCAERN COC(=O)[C@@H]1NC[C@]12CC2(Cl)Cl ZINC000521400758 363214122 /nfs/dbraw/zinc/21/41/22/363214122.db2.gz OTZWPQBIEGJLER-UJURSFKZSA-N 0 0 210.060 0.695 10 0 BCAERN CC[C@H](C)NC(=O)N1C[C@H](OC)C[C@@H]1CO ZINC000343286711 353356468 /nfs/dbraw/zinc/35/64/68/353356468.db2.gz YQFJPYNRQKAQSZ-IVZWLZJFSA-N 0 0 230.308 0.576 10 0 BCAERN COC(=O)C(=O)N1CCC[C@@H]2CCC[C@H]21 ZINC000165500175 353365926 /nfs/dbraw/zinc/36/59/26/353365926.db2.gz KJHMXICCMGIDRP-DTWKUNHWSA-N 0 0 211.261 0.951 10 0 BCAERN O=C([O-])[C@@]1([C@H]2CCSC2)CC[NH2+]C1 ZINC000405447076 353419894 /nfs/dbraw/zinc/41/98/94/353419894.db2.gz FSEAVHQCEIPIOU-CBAPKCEASA-N 0 0 201.291 0.804 10 0 BCAERN Cn1nncc1-c1cc(Cl)n[nH]c1=O ZINC000300965051 363230099 /nfs/dbraw/zinc/23/00/99/363230099.db2.gz PZKXNYGBUKXWBI-UHFFFAOYSA-N 0 0 211.612 0.219 10 0 BCAERN CC(C)(O)CNc1ccc(C(N)=O)cc1 ZINC000037692204 188462220 /nfs/dbraw/zinc/46/22/20/188462220.db2.gz ITOGYYFQAVQSFI-UHFFFAOYSA-N 0 0 208.261 0.968 10 0 BCAERN COc1ccnc(NCC(=O)NCC(C)C)n1 ZINC000064538878 353670893 /nfs/dbraw/zinc/67/08/93/353670893.db2.gz AZLZXIRUBKACRR-UHFFFAOYSA-N 0 0 238.291 0.669 10 0 BCAERN Nc1ccc(SCCO)c2nonc21 ZINC000036335925 188468275 /nfs/dbraw/zinc/46/82/75/188468275.db2.gz UJVJKUDJRHCTIU-UHFFFAOYSA-N 0 0 211.246 0.889 10 0 BCAERN Cc1nc(N)sc1C(=O)N(CCO)C(C)C ZINC000055171639 188483876 /nfs/dbraw/zinc/48/38/76/188483876.db2.gz MDRGOFPVFOIKNP-UHFFFAOYSA-N 0 0 243.332 0.877 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000070577175 188488365 /nfs/dbraw/zinc/48/83/65/188488365.db2.gz LZPUTDMFWWESPW-UWVGGRQHSA-N 0 0 242.319 0.826 10 0 BCAERN O=S(=O)(c1c[nH]cn1)N1C[C@@H]2CCC[C@H]21 ZINC000577917211 366102150 /nfs/dbraw/zinc/10/21/50/366102150.db2.gz LJOQUGKGNHAYIX-JGVFFNPUSA-N 0 0 227.289 0.583 10 0 BCAERN Nc1cc(S(N)(=O)=O)ccc1OC1CC1 ZINC000095737440 188501130 /nfs/dbraw/zinc/50/11/30/188501130.db2.gz YRDOTTWMIPLZHU-UHFFFAOYSA-N 0 0 228.273 0.457 10 0 BCAERN CCCCc1c(CC)[nH]c(=O)n(C)c1=O ZINC000033610392 188539144 /nfs/dbraw/zinc/53/91/44/188539144.db2.gz UFUBUFQCWRNFNY-UHFFFAOYSA-N 0 0 210.277 0.979 10 0 BCAERN CC(C)Cc1cnc2nc(N)nc(N)c2n1 ZINC000029403108 188538055 /nfs/dbraw/zinc/53/80/55/188538055.db2.gz SAXONBBKEZFRPO-UHFFFAOYSA-N 0 0 218.264 0.783 10 0 BCAERN CO[C@@H]1CCN(C(=O)N[C@@H]2CCO[C@H]2C)C1 ZINC000343917322 354041713 /nfs/dbraw/zinc/04/17/13/354041713.db2.gz NEMXBWWSNALSAA-IVZWLZJFSA-N 0 0 228.292 0.594 10 0 BCAERN CCO[C@H]1CNC(=O)N(CC)C(=O)C1 ZINC000301017729 363296282 /nfs/dbraw/zinc/29/62/82/363296282.db2.gz PICDNGMPJDHCPA-SSDOTTSWSA-N 0 0 200.238 0.353 10 0 BCAERN C[C@@H]1COCC[C@]12NC(=S)NC2=O ZINC000301017884 363296401 /nfs/dbraw/zinc/29/64/01/363296401.db2.gz MXOOSIRVJYQQJS-XRGYYRRGSA-N 0 0 200.263 0.197 10 0 BCAERN CC[C@@H](N[C@@H](C)c1ncc(C)o1)C(N)=O ZINC000230642956 363315892 /nfs/dbraw/zinc/31/58/92/363315892.db2.gz OYPNMBNDOJHVNJ-JGVFFNPUSA-N 0 0 211.265 0.898 10 0 BCAERN CC[C@H](N[C@@H](C)c1ncc(C)o1)C(N)=O ZINC000230642961 363316184 /nfs/dbraw/zinc/31/61/84/363316184.db2.gz OYPNMBNDOJHVNJ-YUMQZZPRSA-N 0 0 211.265 0.898 10 0 BCAERN CO[C@H]1C[C@H](CO)[N@H+](CCOCC2CC2)C1 ZINC000344704642 354352840 /nfs/dbraw/zinc/35/28/40/354352840.db2.gz IKQRVIUOLOPZOC-NEPJUHHUSA-N 0 0 229.320 0.495 10 0 BCAERN COC[C@@H]1CCN(C(=O)N2CC[C@](C)(O)C2)C1 ZINC000335923885 134008289 /nfs/dbraw/zinc/00/82/89/134008289.db2.gz IJIQKJKGTLGQGP-PWSUYJOCSA-N 0 0 242.319 0.531 10 0 BCAERN C[C@@H]1CC(F)(F)CCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000530013255 324457274 /nfs/dbraw/zinc/45/72/74/324457274.db2.gz MCCLGCDEVJWWRE-SFYZADRCSA-N 0 0 246.257 0.769 10 0 BCAERN C[C@@H]1CC(F)(F)CCN1C(=O)[C@H]1CNC(=O)C1 ZINC000530013249 324457719 /nfs/dbraw/zinc/45/77/19/324457719.db2.gz MCCLGCDEVJWWRE-HTQZYQBOSA-N 0 0 246.257 0.769 10 0 BCAERN CCCC[C@@H](NC(=O)[C@@H]1CCC[NH2+]C1)C(=O)[O-] ZINC000040482367 358491636 /nfs/dbraw/zinc/49/16/36/358491636.db2.gz QMVSGIRMWMLIHA-NXEZZACHSA-N 0 0 242.319 0.746 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)C(C)(C)O)o1 ZINC000235201530 363438632 /nfs/dbraw/zinc/43/86/32/363438632.db2.gz CKDNXSOOBHAPKF-SSDOTTSWSA-N 0 0 212.249 0.931 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)C(C)(C)O)o1 ZINC000235520431 363445926 /nfs/dbraw/zinc/44/59/26/363445926.db2.gz CKDNXSOOBHAPKF-ZETCQYMHSA-N 0 0 212.249 0.931 10 0 BCAERN CC[C@H](O)[C@@H](NC(C)=O)P(=O)(OC)OC ZINC000584602549 491069879 /nfs/dbraw/zinc/06/98/79/491069879.db2.gz OLXXRRXLENXXCN-YUMQZZPRSA-N 0 0 239.208 0.705 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NCC1CC(O)C1 ZINC000124209545 324611252 /nfs/dbraw/zinc/61/12/52/324611252.db2.gz ACXMCUVRHHZJRN-WOOKNIGNSA-N 0 0 213.277 0.299 10 0 BCAERN CC(C)n1nnnc1CSCCCO ZINC000413011239 191339988 /nfs/dbraw/zinc/33/99/88/191339988.db2.gz BHKYQJAFPRNDNX-UHFFFAOYSA-N 0 0 216.310 0.870 10 0 BCAERN O=C(N[C@@H]1CC=CCC1)[C@H]1COCCN1 ZINC000084067261 355279484 /nfs/dbraw/zinc/27/94/84/355279484.db2.gz CCZSPIQEEWTBJO-NXEZZACHSA-N 0 0 210.277 0.200 10 0 BCAERN COC(=O)/C=C1\CCC[C@@H]1S(C)(=O)=O ZINC000308344001 355363928 /nfs/dbraw/zinc/36/39/28/355363928.db2.gz LUSIMJKMOZHNFO-CZEYKFRCSA-N 0 0 218.274 0.683 10 0 BCAERN Nc1c(Cl)ncn(Cc2cscn2)c1=O ZINC000166269902 355352395 /nfs/dbraw/zinc/35/23/95/355352395.db2.gz LTHGKDYCNAZLFR-UHFFFAOYSA-N 0 0 242.691 0.984 10 0 BCAERN NC(N)N=NCc1c(F)cccc1Cl ZINC000071519887 181191764 /nfs/dbraw/zinc/19/17/64/181191764.db2.gz SEUCBVKSHFEXEZ-UHFFFAOYSA-N 0 0 216.647 0.967 10 0 BCAERN Cc1oncc1CN1C[C@@H](F)C[C@@H]1CO ZINC000335835263 355562320 /nfs/dbraw/zinc/56/23/20/355562320.db2.gz RGOZSGXFKATZES-VHSXEESVSA-N 0 0 214.240 0.888 10 0 BCAERN C[C@H]1OCC[C@H]1c1nc(N)nc(Cl)n1 ZINC000137349690 355805555 /nfs/dbraw/zinc/80/55/55/355805555.db2.gz FLPWINBHOCRVDW-RFZPGFLSSA-N 0 0 214.656 1.000 10 0 BCAERN Cc1n[nH]cc1-c1nc(N)nc(Cl)n1 ZINC000137348823 355805910 /nfs/dbraw/zinc/80/59/10/355805910.db2.gz UDTDWZQFVIJSTI-UHFFFAOYSA-N 0 0 210.628 0.806 10 0 BCAERN O=C([O-])[C@H]1CCC[N@@H+](C2CSC2)C1 ZINC000216088683 355806318 /nfs/dbraw/zinc/80/63/18/355806318.db2.gz PQJVRKPPHXGVQE-ZETCQYMHSA-N 0 0 201.291 0.898 10 0 BCAERN N=c1nc(Oc2ccccc2)cc(N)n1O ZINC000100371218 181212063 /nfs/dbraw/zinc/21/20/63/181212063.db2.gz GNQSEISTGYFZSL-UHFFFAOYSA-N 0 0 218.216 0.974 10 0 BCAERN C[C@@H]1C[C@@H](C)[C@H](C)N(S(N)(=O)=O)C1 ZINC000166793033 355844982 /nfs/dbraw/zinc/84/49/82/355844982.db2.gz VJLVRRQKFODUPX-PRJMDXOYSA-N 0 0 206.311 0.556 10 0 BCAERN C[C@H](NS(N)(=O)=O)c1ccc(N)cc1 ZINC000167399334 355987725 /nfs/dbraw/zinc/98/77/25/355987725.db2.gz VMWADMNDZFWDEM-LURJTMIESA-N 0 0 215.278 0.123 10 0 BCAERN NC(=O)CCNC(=O)[C@@H]1CCc2ccccc2N1 ZINC000036747581 181223754 /nfs/dbraw/zinc/22/37/54/181223754.db2.gz DRBANXSNIWLPMD-NSHDSACASA-N 0 0 247.298 0.405 10 0 BCAERN NC(=O)CC[N@@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000043594218 181223808 /nfs/dbraw/zinc/22/38/08/181223808.db2.gz KFAJJUXHDKVSEN-GFCCVEGCSA-N 0 0 248.282 0.546 10 0 BCAERN NC(=O)C[NH2+]Cc1cccc2cnccc21 ZINC000061124742 181235103 /nfs/dbraw/zinc/23/51/03/181235103.db2.gz QFSYXEDFWJEHPT-UHFFFAOYSA-N 0 0 215.256 0.810 10 0 BCAERN NC(=O)CNC1=N[C@@H](Cc2ccccc2)CS1 ZINC000063220123 181235831 /nfs/dbraw/zinc/23/58/31/181235831.db2.gz MESSRCKTFOHSBZ-JTQLQIEISA-N 0 0 249.339 0.775 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000020083233 181236100 /nfs/dbraw/zinc/23/61/00/181236100.db2.gz WWDAQGFZJINXGB-UHFFFAOYSA-N 0 0 222.244 0.033 10 0 BCAERN NC(=O)CNc1ccc(N)c2ncccc12 ZINC000035340504 181236880 /nfs/dbraw/zinc/23/68/80/181236880.db2.gz BBWBAWWBBHKUDF-UHFFFAOYSA-N 0 0 216.244 0.714 10 0 BCAERN NC(=O)CNc1ccc(Br)cn1 ZINC000021014334 181236961 /nfs/dbraw/zinc/23/69/61/181236961.db2.gz XDCULAUTMPYPQA-UHFFFAOYSA-N 0 0 230.065 0.741 10 0 BCAERN NC(=O)CNc1ccc(C(F)(F)F)cn1 ZINC000020565072 181237101 /nfs/dbraw/zinc/23/71/01/181237101.db2.gz IFNHCFXOSFVCMH-UHFFFAOYSA-N 0 0 219.166 0.998 10 0 BCAERN NC(=O)COc1ccccc1C(N)=S ZINC000019518503 181238826 /nfs/dbraw/zinc/23/88/26/181238826.db2.gz YNRPOVUHSJATHA-UHFFFAOYSA-N 0 0 210.258 0.185 10 0 BCAERN NC(=O)CSc1nc2cc(N)ccc2[nH]1 ZINC000042142153 181240490 /nfs/dbraw/zinc/24/04/90/181240490.db2.gz BULQHSGFRPYDMO-UHFFFAOYSA-N 0 0 222.273 0.723 10 0 BCAERN NC(=O)CN(CCC(N)=S)c1ccccc1 ZINC000019505077 181229107 /nfs/dbraw/zinc/22/91/07/181229107.db2.gz IDCLNTOCHCHBPZ-UHFFFAOYSA-N 0 0 237.328 0.655 10 0 BCAERN NC(=O)CN(Cc1ccccc1N)CC(F)F ZINC000037756131 181229958 /nfs/dbraw/zinc/22/99/58/181229958.db2.gz CUJPWEOIUABLAR-UHFFFAOYSA-N 0 0 243.257 0.821 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1ccccc1Cl ZINC000037481765 181241181 /nfs/dbraw/zinc/24/11/81/181241181.db2.gz VXVKQNJEBOOPGT-SSDOTTSWSA-N 0 0 241.678 0.481 10 0 BCAERN NC(=O)C[C@@H](N)C(=O)Nc1c(F)cccc1F ZINC000037626052 181241779 /nfs/dbraw/zinc/24/17/79/181241779.db2.gz IVMWNEIJWWVKFP-SSDOTTSWSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)C[C@@H](N)c1ccc(Br)o1 ZINC000020578194 181242025 /nfs/dbraw/zinc/24/20/25/181242025.db2.gz NVFDVXSDUHWAHD-SCSAIBSYSA-N 0 0 233.065 0.917 10 0 BCAERN NC(=O)N1CCC([N@@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042549 181250772 /nfs/dbraw/zinc/25/07/72/181250772.db2.gz XKQCYERPPPNGGQ-VIFPVBQESA-N 0 0 241.291 0.079 10 0 BCAERN NC(=O)C[C@H](N)C(=O)NCCC1CCCCC1 ZINC000037740265 181244133 /nfs/dbraw/zinc/24/41/33/181244133.db2.gz VPNFAVVURFHBBW-JTQLQIEISA-N 0 0 241.335 0.276 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1cc(F)cc(F)c1 ZINC000037623219 181244787 /nfs/dbraw/zinc/24/47/87/181244787.db2.gz UUVYGCFCQPRYBJ-QMMMGPOBSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)Cn1cc(N[C@@H]2C[C@H]3CC=C[C@@H]32)cn1 ZINC000037293015 181248113 /nfs/dbraw/zinc/24/81/13/181248113.db2.gz FPDGNBYZUIEDPU-DVVUODLYSA-N 0 0 232.287 0.745 10 0 BCAERN NC(=O)N(CCC(N)=S)Cc1cccnc1 ZINC000019814623 181249008 /nfs/dbraw/zinc/24/90/08/181249008.db2.gz UFYHKPHEMWXXSZ-UHFFFAOYSA-N 0 0 238.316 0.639 10 0 BCAERN NC(=O)NC(=O)CCSc1ccc(N)cn1 ZINC000037191369 181254807 /nfs/dbraw/zinc/25/48/07/181254807.db2.gz LSYVFNVVZBYHNJ-UHFFFAOYSA-N 0 0 240.288 0.341 10 0 BCAERN NC(=O)NC(=O)Cn1ccc2ccccc21 ZINC000104291786 181255490 /nfs/dbraw/zinc/25/54/90/181255490.db2.gz TVHYIDHOQFXTQL-UHFFFAOYSA-N 0 0 217.228 0.836 10 0 BCAERN NC(=O)NC(=O)[C@H]1CCc2ccccc21 ZINC000026479784 181256056 /nfs/dbraw/zinc/25/60/56/181256056.db2.gz XEKVNXCIOZAPEE-VIFPVBQESA-N 0 0 204.229 0.911 10 0 BCAERN CCCC[C@@H]1C(=O)NC2=C(C1=O)[C@H](C)C(=O)N2 ZINC000100102894 356323695 /nfs/dbraw/zinc/32/36/95/356323695.db2.gz FYNNMPMUFJBCEZ-BIIVOSGPSA-N 0 0 236.271 0.683 10 0 BCAERN NC(=O)[C@@H](O)c1ccc(F)c(Cl)c1 ZINC000077297665 181266352 /nfs/dbraw/zinc/26/63/52/181266352.db2.gz XNQGUEWQOSJKEU-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)c1cccc(N)c1 ZINC000020294007 181269028 /nfs/dbraw/zinc/26/90/28/181269028.db2.gz FYPNMGQHAQBYPD-JTQLQIEISA-N 0 0 233.271 0.359 10 0 BCAERN NC(=O)[C@@H]1CCCN(c2ccc(N)nc2)C1 ZINC000019868234 181269454 /nfs/dbraw/zinc/26/94/54/181269454.db2.gz CQKUSYYFJURUJL-MRVPVSSYSA-N 0 0 220.276 0.366 10 0 BCAERN NC(=O)[C@@H]1CCCN1c1cc(F)ccc1N ZINC000052119007 181270282 /nfs/dbraw/zinc/27/02/82/181270282.db2.gz UPUJILFOHXKRQY-VIFPVBQESA-N 0 0 223.251 0.862 10 0 BCAERN NC(=O)[C@@H]1COCCN1[C@@H]1C=CCCC1 ZINC000245715913 181271894 /nfs/dbraw/zinc/27/18/94/181271894.db2.gz CWFSOCWZZIMRAR-ZJUUUORDSA-N 0 0 210.277 0.281 10 0 BCAERN NC(=O)[C@@H]1COCCN1C(=O)C[C@@H]1C=CCC1 ZINC000091785939 181272451 /nfs/dbraw/zinc/27/24/51/181272451.db2.gz JHDFNHZWHFDMSW-ZJUUUORDSA-N 0 0 238.287 0.055 10 0 BCAERN NC(=O)[C@@H]1COCCN1C/C(Cl)=C/Cl ZINC000092421273 181272566 /nfs/dbraw/zinc/27/25/66/181272566.db2.gz FFTINJSILRCHGE-NFNQMPKISA-N 0 0 239.102 0.492 10 0 BCAERN Nc1ccsc1C(=O)N1CCOCC1 ZINC000040292131 356421354 /nfs/dbraw/zinc/42/13/54/356421354.db2.gz WMAHZLYMQSISAQ-UHFFFAOYSA-N 0 0 212.274 0.803 10 0 BCAERN N[C@H](CO)c1noc([C@H]2CCCS2)n1 ZINC000129729732 356464004 /nfs/dbraw/zinc/46/40/04/356464004.db2.gz AGPAETMJVOKREK-PHDIDXHHSA-N 0 0 215.278 0.630 10 0 BCAERN CCN1CN(C(=O)[C@H]2CC[C@@H](C)O2)CC1=O ZINC000190574025 356444666 /nfs/dbraw/zinc/44/46/66/356444666.db2.gz ZGRDKFOCJUXQAT-RKDXNWHRSA-N 0 0 226.276 0.202 10 0 BCAERN NC(=O)[C@H](NCC(F)(F)F)c1cccnc1 ZINC000037971482 181278579 /nfs/dbraw/zinc/27/85/79/181278579.db2.gz FYQNSPPMVHRYJK-SSDOTTSWSA-N 0 0 233.193 0.760 10 0 BCAERN CSc1cccc(S(N)(=O)=O)c1N ZINC000160366945 356484753 /nfs/dbraw/zinc/48/47/53/356484753.db2.gz CBQRVQOPCAALQY-UHFFFAOYSA-N 0 0 218.303 0.638 10 0 BCAERN NC(=O)[C@H]1CCCCN1C(=O)c1ccc(N)cc1 ZINC000037799390 181279172 /nfs/dbraw/zinc/27/91/72/181279172.db2.gz BTDUSFQLKFWGGW-LLVKDONJSA-N 0 0 247.298 0.749 10 0 BCAERN N[C@@H](CO)c1noc([C@@H]2CCSC2)n1 ZINC000129741722 356473671 /nfs/dbraw/zinc/47/36/71/356473671.db2.gz MMTYHTHLSOOCDO-RITPCOANSA-N 0 0 215.278 0.282 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)NCC1CC1 ZINC000420759448 192258097 /nfs/dbraw/zinc/25/80/97/192258097.db2.gz IMOXHDHGFRIFGA-WPRPVWTQSA-N 0 0 212.293 0.951 10 0 BCAERN NC(=O)[C@H](O)c1ccccc1Br ZINC000032224707 181278428 /nfs/dbraw/zinc/27/84/28/181278428.db2.gz XAYZXQZIAWRUEB-SSDOTTSWSA-N 0 0 230.061 0.968 10 0 BCAERN NC(=O)[C@H]1CCC[C@@H]1Nc1ncccn1 ZINC000301633388 181281720 /nfs/dbraw/zinc/28/17/20/181281720.db2.gz DIVXJSOFXJKEII-YUMQZZPRSA-N 0 0 206.249 0.543 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(CO)cc1F ZINC000020435050 181282207 /nfs/dbraw/zinc/28/22/07/181282207.db2.gz HCMTXZRIPIYFAS-LLVKDONJSA-N 0 0 238.262 0.772 10 0 BCAERN NC(=O)[C@H]1COCCN1Cc1ccccc1F ZINC000092228800 181284001 /nfs/dbraw/zinc/28/40/01/181284001.db2.gz AWVPFZVYCHGHFJ-LLVKDONJSA-N 0 0 238.262 0.512 10 0 BCAERN COC[C@@](C)(CO)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000613549852 363482621 /nfs/dbraw/zinc/48/26/21/363482621.db2.gz VAFLEARISRIROR-DTHBNOIPSA-N 0 0 227.304 0.546 10 0 BCAERN CCCCOC[C@H](O)CN1CC[NH+](CC)CC1 ZINC000193246536 134139620 /nfs/dbraw/zinc/13/96/20/134139620.db2.gz IVFMMPBMXKVETP-CYBMUJFWSA-N 0 0 244.379 0.802 10 0 BCAERN CCn1cc([C@H](C)S(N)(=O)=O)cn1 ZINC000050349918 538469794 /nfs/dbraw/zinc/46/97/94/538469794.db2.gz ONZQEKVJIYLFAF-LURJTMIESA-N 0 0 203.267 0.253 10 0 BCAERN C[C@H]1CC(=O)N(C(C)(C)C(N)=S)C1=O ZINC000040350137 356649077 /nfs/dbraw/zinc/64/90/77/356649077.db2.gz MWELMUSJACXOAP-YFKPBYRVSA-N 0 0 214.290 0.446 10 0 BCAERN C[C@@H]1C[C@H](CS(N)(=O)=O)C[C@H](C)O1 ZINC000675055558 538475637 /nfs/dbraw/zinc/47/56/37/538475637.db2.gz WJSFDVOXWYBERL-JIGDXULJSA-N 0 0 207.295 0.479 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)C12CCOCC2)C1CCC1 ZINC000675055545 538475643 /nfs/dbraw/zinc/47/56/43/538475643.db2.gz VQXBKVQNJKSGFH-GHMZBOCLSA-N 0 0 239.315 0.833 10 0 BCAERN CCCC(=O)N[C@@H]1C[C@@H](O)C12CCOCC2 ZINC000675055633 538475662 /nfs/dbraw/zinc/47/56/62/538475662.db2.gz YBHBBFLHNFDUKN-NXEZZACHSA-N 0 0 227.304 0.833 10 0 BCAERN Nc1c(-c2ccc(C=O)cc2)cnn1CCO ZINC000675055624 538476023 /nfs/dbraw/zinc/47/60/23/538476023.db2.gz XPHMNNBNAGZYII-UHFFFAOYSA-N 0 0 231.255 0.937 10 0 BCAERN CC1(C(=O)N[C@@H]2C[C@@H](O)C23CCOCC3)CC1 ZINC000675055623 538476055 /nfs/dbraw/zinc/47/60/55/538476055.db2.gz XMUJJONLANDDQO-NXEZZACHSA-N 0 0 239.315 0.833 10 0 BCAERN CNC(=O)C[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000322574456 363537304 /nfs/dbraw/zinc/53/73/04/363537304.db2.gz ZUDUFJYMNOZMJS-DOLQZWNJSA-N 0 0 224.304 0.673 10 0 BCAERN N[S@@](=O)C[C@@H]1CCC2(CCOCC2)CO1 ZINC000675068438 538496199 /nfs/dbraw/zinc/49/61/99/538496199.db2.gz XQBUFFFFRXHQBW-VFZGTOFNSA-N 0 0 233.333 0.585 10 0 BCAERN COC[C@H](O)Cc1cn(Cc2ccncc2)nn1 ZINC000675061266 538486756 /nfs/dbraw/zinc/48/67/56/538486756.db2.gz YRCQANNGZCTRHY-GFCCVEGCSA-N 0 0 248.286 0.271 10 0 BCAERN O=Cc1c(F)cncc1N1CC[C@@H](O)C1 ZINC000675063511 538490179 /nfs/dbraw/zinc/49/01/79/538490179.db2.gz GVOWDSLKDPDLGC-SSDOTTSWSA-N 0 0 210.208 0.604 10 0 BCAERN CCOC(=O)CCn1cc(C)c(C=O)n1 ZINC000675067144 538492962 /nfs/dbraw/zinc/49/29/62/538492962.db2.gz AOUZNNNKDMMNOK-UHFFFAOYSA-N 0 0 210.233 0.957 10 0 BCAERN NC(=O)NC(=O)Cc1ccc2c(c1)OCO2 ZINC000675067217 538493277 /nfs/dbraw/zinc/49/32/77/538493277.db2.gz BZHCOGXGCUORJM-UHFFFAOYSA-N 0 0 222.200 0.153 10 0 BCAERN C[C@@H](NC(=O)NC(C)(C)C)C(N)=S ZINC000040361079 356669253 /nfs/dbraw/zinc/66/92/53/356669253.db2.gz JRYVPEAJOBJHHY-RXMQYKEDSA-N 0 0 203.311 0.759 10 0 BCAERN O=C(N[C@@H]1C[C@@H]2C[C@H](CO)C[C@H]12)C1CC1 ZINC000675070264 538499799 /nfs/dbraw/zinc/49/97/99/538499799.db2.gz NKHRFGHPEKMDMJ-DMLMCSCLSA-N 0 0 209.289 0.920 10 0 BCAERN COCCC(=O)N[C@@H]1C[C@@H]2C[C@H](CO)C[C@@H]12 ZINC000675070279 538500872 /nfs/dbraw/zinc/50/08/72/538500872.db2.gz NSNWULTZQXUOJU-UKKRHICBSA-N 0 0 227.304 0.546 10 0 BCAERN COCCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]12 ZINC000675070280 538501047 /nfs/dbraw/zinc/50/10/47/538501047.db2.gz NSNWULTZQXUOJU-VPOLOUISSA-N 0 0 227.304 0.546 10 0 BCAERN CCOC(=O)C(=O)NC[C@@H](COC)C(C)C ZINC000675072220 538503217 /nfs/dbraw/zinc/50/32/17/538503217.db2.gz AVMQUELDYROCBI-VIFPVBQESA-N 0 0 231.292 0.584 10 0 BCAERN CCOC(=O)C(=O)NC[C@H](COC)C(C)C ZINC000675072218 538503359 /nfs/dbraw/zinc/50/33/59/538503359.db2.gz AVMQUELDYROCBI-SECBINFHSA-N 0 0 231.292 0.584 10 0 BCAERN Nc1ccccc1C(=O)N1CCO[C@H](CO)C1 ZINC000167703022 134153633 /nfs/dbraw/zinc/15/36/33/134153633.db2.gz VLLBBGGYAMJIFJ-VIFPVBQESA-N 0 0 236.271 0.102 10 0 BCAERN CCc1cn(Cc2csc(N)n2)nn1 ZINC000675072992 538505181 /nfs/dbraw/zinc/50/51/81/538505181.db2.gz JEVKVWQLUTZNEQ-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN COCC(COC)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000384590780 356667294 /nfs/dbraw/zinc/66/72/94/356667294.db2.gz VKJQINWILBDRAP-ILWJIGKKSA-N 0 0 227.304 0.810 10 0 BCAERN NC(=O)c1cc(C=O)c(OC2CC2)cn1 ZINC000095738291 181288489 /nfs/dbraw/zinc/28/84/89/181288489.db2.gz WYCJJFILMWSCLX-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN COC[C@H](O)c1cnnn1CCSC ZINC000675081011 538520460 /nfs/dbraw/zinc/52/04/60/538520460.db2.gz ZEGXPAGBCAJVRE-QMMMGPOBSA-N 0 0 217.294 0.321 10 0 BCAERN CC[C@@H]1C[C@@]2(CCO1)O[C@H]2C(=O)OC ZINC000084324118 538530551 /nfs/dbraw/zinc/53/05/51/538530551.db2.gz AGLGJUPMPWBZAN-KHQFGBGNSA-N 0 0 200.234 0.886 10 0 BCAERN CCc1cnn(C[C@@H](NC)C(=O)OC)c1 ZINC000402035682 538542900 /nfs/dbraw/zinc/54/29/00/538542900.db2.gz YZWCFRFCFOGBCQ-SECBINFHSA-N 0 0 211.265 0.207 10 0 BCAERN NS(=O)(=O)C[C@H]1COc2ccccc21 ZINC000086107024 538550722 /nfs/dbraw/zinc/55/07/22/538550722.db2.gz ICYWQOXRZFLKKL-SSDOTTSWSA-N 0 0 213.258 0.451 10 0 BCAERN COc1ccc2c(c1)[C@H](S(N)(=O)=O)CC2 ZINC000086244810 538552142 /nfs/dbraw/zinc/55/21/42/538552142.db2.gz GIDDLNCDLXVQRT-SNVBAGLBSA-N 0 0 227.285 0.971 10 0 BCAERN NS(=O)(=O)[C@H]1CCOC2(CCCC2)C1 ZINC000086904941 538562440 /nfs/dbraw/zinc/56/24/40/538562440.db2.gz ITSHPCZIPYHKTJ-QMMMGPOBSA-N 0 0 219.306 0.767 10 0 BCAERN O=C([O-])C1(CC[NH+]2CCOCC2)CCC1 ZINC000086350099 538553409 /nfs/dbraw/zinc/55/34/09/538553409.db2.gz SJVIIMRBGRGKIP-UHFFFAOYSA-N 0 0 213.277 0.964 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H](n2ccnc2)C1 ZINC000086604633 538557434 /nfs/dbraw/zinc/55/74/34/538557434.db2.gz FSWRQFBYYDAGGJ-PSASIEDQSA-N 0 0 209.249 0.780 10 0 BCAERN Cc1nccn1[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000086626628 538557585 /nfs/dbraw/zinc/55/75/85/538557585.db2.gz HMDSXZCKDQSDSZ-SCZZXKLOSA-N 0 0 209.249 0.699 10 0 BCAERN CCc1cc(Cn2cnc(N)n2)n(C)n1 ZINC000084244902 538528883 /nfs/dbraw/zinc/52/88/83/538528883.db2.gz MAPXKVBBIOMPTP-UHFFFAOYSA-N 0 0 206.253 0.205 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2ccnc2)C1 ZINC000086626589 538557881 /nfs/dbraw/zinc/55/78/81/538557881.db2.gz WJSWILLVDBOQGP-SCZZXKLOSA-N 0 0 209.249 0.651 10 0 BCAERN CCOC(=O)c1cnc(C2(C)CC2)[nH]c1=O ZINC000087553610 538567700 /nfs/dbraw/zinc/56/77/00/538567700.db2.gz GKYOUWLOOJLXOO-UHFFFAOYSA-N 0 0 222.244 0.998 10 0 BCAERN O=Cc1ccc(N2CCC[C@H](O)C2)nc1 ZINC000087717716 538569574 /nfs/dbraw/zinc/56/95/74/538569574.db2.gz VAPBCIBYCTYRDX-JTQLQIEISA-N 0 0 206.245 0.855 10 0 BCAERN Nc1ccnn1C1CCS(=O)(=O)CC1 ZINC000088442154 538574227 /nfs/dbraw/zinc/57/42/27/538574227.db2.gz AHNQRIJXJDTPAI-UHFFFAOYSA-N 0 0 215.278 0.215 10 0 BCAERN Cn1cncc1CCCn1ccc(N)n1 ZINC000314919155 538593694 /nfs/dbraw/zinc/59/36/94/538593694.db2.gz PGCBPXUEIXJFDN-UHFFFAOYSA-N 0 0 205.265 0.832 10 0 BCAERN CCc1cc(CC)n(C[C@@H]([NH3+])C(=O)[O-])n1 ZINC000132456762 538599590 /nfs/dbraw/zinc/59/95/90/538599590.db2.gz UKLPBVNDDNXGBX-SECBINFHSA-N 0 0 211.265 0.420 10 0 BCAERN Nc1cn(C[C@H]2CCCCO2)ccc1=O ZINC000133165165 538603886 /nfs/dbraw/zinc/60/38/86/538603886.db2.gz OYYFKGZYZVGNPI-SECBINFHSA-N 0 0 208.261 1.000 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(OC)CCOCC1 ZINC000154759396 538660491 /nfs/dbraw/zinc/66/04/91/538660491.db2.gz GADAJRUJEVWVMA-SNVBAGLBSA-N 0 0 245.319 0.581 10 0 BCAERN COCCN1C(=S)N=NC1COC ZINC000136031816 538643822 /nfs/dbraw/zinc/64/38/22/538643822.db2.gz JVRGCWLJNZQBOZ-UHFFFAOYSA-N 0 0 203.267 0.360 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)NC(C)(C)CCO ZINC000163125055 202194690 /nfs/dbraw/zinc/19/46/90/202194690.db2.gz QDKQBNNPWPEDKC-BDAKNGLRSA-N 0 0 215.293 0.689 10 0 BCAERN OCCOc1cc(Br)ncn1 ZINC000160435130 356972686 /nfs/dbraw/zinc/97/26/86/356972686.db2.gz XFRUETGXNVTHFK-UHFFFAOYSA-N 0 0 219.038 0.610 10 0 BCAERN Cc1cnc(NC[C@@H](C)[S@](C)=O)nc1 ZINC000160438028 356973430 /nfs/dbraw/zinc/97/34/30/356973430.db2.gz GACSCUWOAAAUEE-XLKFXECMSA-N 0 0 213.306 0.964 10 0 BCAERN Cc1cnc(NC[C@H](C)[S@@](C)=O)nc1 ZINC000160438400 356973481 /nfs/dbraw/zinc/97/34/81/356973481.db2.gz GACSCUWOAAAUEE-RTHLEPHNSA-N 0 0 213.306 0.964 10 0 BCAERN NC(=O)c1cc(N)cnc1NCCn1cccn1 ZINC000042539435 181289483 /nfs/dbraw/zinc/28/94/83/181289483.db2.gz SZVOEHWLYKVUKC-UHFFFAOYSA-N 0 0 246.274 0.071 10 0 BCAERN CC(C)[C@H](C(=O)N(C)[C@@H](C)C(=O)[O-])[C@H](C)[NH3+] ZINC000399760393 357041188 /nfs/dbraw/zinc/04/11/88/357041188.db2.gz YEMIVPMUFAWHPB-CIUDSAMLSA-N 0 0 230.308 0.537 10 0 BCAERN CN[C@H](C(N)=O)c1ccc(Br)cn1 ZINC000129879299 357011944 /nfs/dbraw/zinc/01/19/44/357011944.db2.gz GMUSNBXQMJSVCQ-ZETCQYMHSA-N 0 0 244.092 0.590 10 0 BCAERN CCN1CC[NH+](C[C@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000258570045 538787596 /nfs/dbraw/zinc/78/75/96/538787596.db2.gz CXFQXGRTIJXCDW-ZJUUUORDSA-N 0 0 212.293 0.345 10 0 BCAERN NC(=S)CN1C(=O)[C@@H]2CCC[C@@H]2C1=O ZINC000160646148 357156704 /nfs/dbraw/zinc/15/67/04/357156704.db2.gz HWWRHFHSIFQDHH-OLQVQODUSA-N 0 0 212.274 0.058 10 0 BCAERN O=C1N(C[C@H]2CCCS2)CNC12CC2 ZINC000130041891 357160125 /nfs/dbraw/zinc/16/01/25/357160125.db2.gz IMWNOBAFARLCDU-MRVPVSSYSA-N 0 0 212.318 0.804 10 0 BCAERN c1ncn(Cc2n[nH]c(-c3cccnc3)n2)n1 ZINC000026440563 357118140 /nfs/dbraw/zinc/11/81/40/357118140.db2.gz JAMAJCISMMVMHX-UHFFFAOYSA-N 0 0 227.231 0.507 10 0 BCAERN C[C@@H]1NCN(C[C@@H]2CCCS2)C1=O ZINC000129994907 357128074 /nfs/dbraw/zinc/12/80/74/357128074.db2.gz IJKHPPRCHYORFD-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN CN(C1CC1)S(=O)(=O)c1cnc(Cl)nc1 ZINC000035357836 357194747 /nfs/dbraw/zinc/19/47/47/357194747.db2.gz QEOQRDQAZKWVKM-UHFFFAOYSA-N 0 0 247.707 0.913 10 0 BCAERN NNc1ccccc1S(=O)(=O)C(F)F ZINC000035355342 357194945 /nfs/dbraw/zinc/19/49/45/357194945.db2.gz HLSCJSWWZXVTGM-UHFFFAOYSA-N 0 0 222.216 0.969 10 0 BCAERN COCCc1nc(-c2cccnc2N)no1 ZINC000575444879 357356414 /nfs/dbraw/zinc/35/64/14/357356414.db2.gz ZAOVKXMPGYLLIJ-UHFFFAOYSA-N 0 0 220.232 0.903 10 0 BCAERN COC(=O)c1cnc(NC2CC2)[nH]c1=O ZINC000260016352 538836877 /nfs/dbraw/zinc/83/68/77/538836877.db2.gz JUPBFMBBSBFORM-UHFFFAOYSA-N 0 0 209.205 0.543 10 0 BCAERN NC(=O)c1cc(N[C@@H]2CCC[C@@H]2O)ccn1 ZINC000302630338 181291232 /nfs/dbraw/zinc/29/12/32/181291232.db2.gz GMIBRNBEFPDKME-SCZZXKLOSA-N 0 0 221.260 0.506 10 0 BCAERN O=C(N[C@@H]1CC12CCCC2)[C@H]1CNC(=O)C1 ZINC000395683192 357444839 /nfs/dbraw/zinc/44/48/39/357444839.db2.gz OTUJWDYNLXERNK-RKDXNWHRSA-N 0 0 222.288 0.571 10 0 BCAERN C[C@@H]1OCC[C@H]1C(=O)Cc1ncnn1C ZINC000168861940 357487680 /nfs/dbraw/zinc/48/76/80/357487680.db2.gz BEGJERCMNJMERB-JGVFFNPUSA-N 0 0 209.249 0.352 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCC[C@H](O)C1 ZINC000188305313 357527153 /nfs/dbraw/zinc/52/71/53/357527153.db2.gz YUIWVVZVOPISCU-GARJFASQSA-N 0 0 227.304 0.785 10 0 BCAERN COC(=O)CNC[C@H](O)c1cccc(C)c1 ZINC000261165863 538858285 /nfs/dbraw/zinc/85/82/85/538858285.db2.gz YKCCKTUBPAOYDL-NSHDSACASA-N 0 0 223.272 0.791 10 0 BCAERN CCOC(=O)c1c(N)nc2n1CCOC2 ZINC000260820939 538851317 /nfs/dbraw/zinc/85/13/17/538851317.db2.gz VGOVXPJRGFPYGL-UHFFFAOYSA-N 0 0 211.221 0.172 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)CC1CCC1 ZINC000188919176 357590614 /nfs/dbraw/zinc/59/06/14/357590614.db2.gz IZKBWKFSOARHOJ-VIFPVBQESA-N 0 0 224.304 0.914 10 0 BCAERN NC(=O)c1cc2cc(S(N)(=O)=O)ccc2o1 ZINC000032500928 181291937 /nfs/dbraw/zinc/29/19/37/181291937.db2.gz IYNOYSAIULCGNK-UHFFFAOYSA-N 0 0 240.240 0.179 10 0 BCAERN Cc1cc(-c2nc(N)[nH]c(=S)n2)on1 ZINC000137335957 538871746 /nfs/dbraw/zinc/87/17/46/538871746.db2.gz XUEHANSWRRUBNS-UHFFFAOYSA-N 0 0 209.234 0.706 10 0 BCAERN Cn1nccc1-c1nc(N)nc(Cl)n1 ZINC000137356834 538872612 /nfs/dbraw/zinc/87/26/12/538872612.db2.gz MRCKEBNGAKNJFD-UHFFFAOYSA-N 0 0 210.628 0.508 10 0 BCAERN NC(=O)OCc1cn(Cc2cnns2)nn1 ZINC000685947051 538888756 /nfs/dbraw/zinc/88/87/56/538888756.db2.gz QUGGXHARNISHPM-UHFFFAOYSA-N 0 0 240.248 0.187 10 0 BCAERN COC(=O)[C@@H](N)CCNc1ccccc1 ZINC000685948098 538890067 /nfs/dbraw/zinc/89/00/67/538890067.db2.gz XTFFQBSWQYREJI-JTQLQIEISA-N 0 0 208.261 0.989 10 0 BCAERN COC(=O)[C@H](N)CCNc1ccccc1 ZINC000685948100 538890094 /nfs/dbraw/zinc/89/00/94/538890094.db2.gz XTFFQBSWQYREJI-SNVBAGLBSA-N 0 0 208.261 0.989 10 0 BCAERN COC(=O)CN1C(=S)N=NC1c1cocn1 ZINC000685949748 538892805 /nfs/dbraw/zinc/89/28/05/538892805.db2.gz IRSBJIGBMFELTQ-UHFFFAOYSA-N 0 0 240.244 0.395 10 0 BCAERN NN[C@@H]1C[C@H](OCc2ccccc2)C[C@@H]1O ZINC000685949901 538892939 /nfs/dbraw/zinc/89/29/39/538892939.db2.gz VINVOFIDIBBZIN-TUAOUCFPSA-N 0 0 222.288 0.558 10 0 BCAERN COCCN1C(=S)N=NC1c1cnoc1 ZINC000685949926 538892964 /nfs/dbraw/zinc/89/29/64/538892964.db2.gz JJXOHGPTNXJMAX-UHFFFAOYSA-N 0 0 226.261 0.868 10 0 BCAERN CC(C)n1c([C@@H](N)[C@H](C)O)n[nH]c1=S ZINC000685950161 538893316 /nfs/dbraw/zinc/89/33/16/538893316.db2.gz PUUQDXFGIRAEQT-WDSKDSINSA-N 0 0 216.310 0.528 10 0 BCAERN C[C@H](O)[C@H](N)c1n[nH]c(=S)n1CC(F)F ZINC000685950165 538893466 /nfs/dbraw/zinc/89/34/66/538893466.db2.gz QEHAYVZOZGLUMR-UCORVYFPSA-N 0 0 238.263 0.213 10 0 BCAERN COC(=O)CN1C(=S)N=NC1CC(C)C ZINC000685950218 538893622 /nfs/dbraw/zinc/89/36/22/538893622.db2.gz SFLHGUMHEYTFPN-UHFFFAOYSA-N 0 0 229.305 0.938 10 0 BCAERN COC(=O)CN1C(=S)N=NC1c1ccoc1 ZINC000685950361 538893971 /nfs/dbraw/zinc/89/39/71/538893971.db2.gz YVDXUUXDZRCNBT-UHFFFAOYSA-N 0 0 239.256 1.000 10 0 BCAERN COC(=O)c1n[nH]nc1[C@@H]1CCCCO1 ZINC000685952845 538894230 /nfs/dbraw/zinc/89/42/30/538894230.db2.gz DFNSELHWIZTESO-LURJTMIESA-N 0 0 211.221 0.833 10 0 BCAERN CC(C)N1CC[NH+](C[C@@H]2C[C@@H]2C(=O)[O-])CC1 ZINC000685950811 538894457 /nfs/dbraw/zinc/89/44/57/538894457.db2.gz ZLVKDEYHCCJQQP-QWRGUYRKSA-N 0 0 226.320 0.733 10 0 BCAERN COC(=O)c1n[nH]nc1[C@H]1CCCCO1 ZINC000685952851 538894737 /nfs/dbraw/zinc/89/47/37/538894737.db2.gz DFNSELHWIZTESO-ZCFIWIBFSA-N 0 0 211.221 0.833 10 0 BCAERN CC[C@@H](C)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000189935669 357676730 /nfs/dbraw/zinc/67/67/30/357676730.db2.gz ARTLHKVCFSXWPE-RKDXNWHRSA-N 0 0 228.292 0.135 10 0 BCAERN COCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000190201881 357693078 /nfs/dbraw/zinc/69/30/78/357693078.db2.gz AJSRQQJZQDEDFG-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1CN(CCN2[C@H](C)COC[C@@H]2C)CCO1 ZINC000191507109 357777910 /nfs/dbraw/zinc/77/79/10/357777910.db2.gz OAXZEKAYPCNQHN-FRRDWIJNSA-N 0 0 242.363 0.816 10 0 BCAERN CCCNC(=O)N1CCCNC(=O)[C@H]1C ZINC000191145048 357754091 /nfs/dbraw/zinc/75/40/91/357754091.db2.gz BBVBJQVFGCORAJ-MRVPVSSYSA-N 0 0 213.281 0.316 10 0 BCAERN CC[C@@](C)(OC)C(=O)N1CCO[C@H](CO)C1 ZINC000233977662 357764272 /nfs/dbraw/zinc/76/42/72/357764272.db2.gz ANNAXAGXJIQFEX-GXSJLCMTSA-N 0 0 231.292 0.021 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1Cc1ncccn1 ZINC000191918415 357805190 /nfs/dbraw/zinc/80/51/90/357805190.db2.gz MJXFQZRAVAOTIU-SNVBAGLBSA-N 0 0 234.303 0.529 10 0 BCAERN COC[C@H](C)OC[C@H](O)CN1CCOC[C@@H]1C ZINC000234820922 357832596 /nfs/dbraw/zinc/83/25/96/357832596.db2.gz BLGNZBZVXSQXKP-SDDRHHMPSA-N 0 0 247.335 0.120 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)N1CCC[C@@H]1C ZINC000185122743 535372074 /nfs/dbraw/zinc/37/20/74/535372074.db2.gz RLWZGBIYDMCYMU-VIFPVBQESA-N 0 0 248.348 0.530 10 0 BCAERN C[C@@]([NH3+])(Cc1ccnc(C(=O)[O-])c1)C(=O)[O-] ZINC000137798924 357998959 /nfs/dbraw/zinc/99/89/59/357998959.db2.gz HHIBNEJCBHSOQL-SNVBAGLBSA-N 0 0 224.216 0.124 10 0 BCAERN CC(C)(CO)CNc1nc(N)ns1 ZINC000168955042 358004607 /nfs/dbraw/zinc/00/46/07/358004607.db2.gz SJBUAYCHMJAMGK-UHFFFAOYSA-N 0 0 202.283 0.551 10 0 BCAERN NC(=O)c1ccc(C(=O)Nc2nc[nH]n2)cc1 ZINC000058386772 181294220 /nfs/dbraw/zinc/29/42/20/181294220.db2.gz PHURBYCUHCSOQK-UHFFFAOYSA-N 0 0 231.215 0.156 10 0 BCAERN NC(=O)c1ccc(CN2CCCC2=O)c(N)c1 ZINC000037273804 181294837 /nfs/dbraw/zinc/29/48/37/181294837.db2.gz POAZSNORPZTIPW-UHFFFAOYSA-N 0 0 233.271 0.490 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@H](C)C1 ZINC000171434366 134258288 /nfs/dbraw/zinc/25/82/88/134258288.db2.gz WTJJZQCIPMIYGU-DTWKUNHWSA-N 0 0 201.266 0.516 10 0 BCAERN Cc1cnc([C@H](C)NC[C@@H]2CCC(=O)N2)o1 ZINC000230644557 491122918 /nfs/dbraw/zinc/12/29/18/491122918.db2.gz AVKNGSZHLMNTRO-IUCAKERBSA-N 0 0 223.276 0.912 10 0 BCAERN COC[C@H](C)C(=O)N[C@H]1CCCOC1 ZINC000171675285 134257661 /nfs/dbraw/zinc/25/76/61/134257661.db2.gz JHJGWCWTVJHBNP-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(CCCO)C2CC2)O1 ZINC000404251502 491123401 /nfs/dbraw/zinc/12/34/01/491123401.db2.gz NCFOFDHVXBYACI-KOLCDFICSA-N 0 0 227.304 0.927 10 0 BCAERN NC(=O)c1ccc(C(=O)NCc2cn[nH]c2)cc1 ZINC000038006947 181295450 /nfs/dbraw/zinc/29/54/50/181295450.db2.gz MECQEZUZLPJJSI-UHFFFAOYSA-N 0 0 244.254 0.439 10 0 BCAERN CCOC(=O)/C(Cl)=C1\NC(=O)CS1 ZINC000584611409 358275162 /nfs/dbraw/zinc/27/51/62/358275162.db2.gz CXVIXXGHRXJQMX-WAYWQWQTSA-N 0 0 221.665 0.820 10 0 BCAERN CCCCCC(=O)N1CCS1(=O)=O ZINC000584612959 358276786 /nfs/dbraw/zinc/27/67/86/358276786.db2.gz YPALWHCAUQVINQ-UHFFFAOYSA-N 0 0 205.279 0.739 10 0 BCAERN Cc1nnnn1C[C@@](C)(O)c1ccccc1 ZINC000584613394 358277751 /nfs/dbraw/zinc/27/77/51/358277751.db2.gz HUCDDIXIQQNQSU-LLVKDONJSA-N 0 0 218.260 0.889 10 0 BCAERN Cn1cncc1N1CCN(c2cncn2C)C1=O ZINC000584614705 358279605 /nfs/dbraw/zinc/27/96/05/358279605.db2.gz FIEJXDLSDLPHLO-UHFFFAOYSA-N 0 0 246.274 0.600 10 0 BCAERN Cn1cc(-c2ccc(O)c(C(N)=O)c2)cn1 ZINC000584592033 358250276 /nfs/dbraw/zinc/25/02/76/358250276.db2.gz CNWNAGYXXIPSNY-UHFFFAOYSA-N 0 0 217.228 0.892 10 0 BCAERN COC(=O)c1ccc(N)cc1CCCO ZINC000584598553 358255745 /nfs/dbraw/zinc/25/57/45/358255745.db2.gz YMFNVQMOWMBYAP-UHFFFAOYSA-N 0 0 209.245 0.980 10 0 BCAERN COC(=O)[C@H](C)n1cnc2nc[nH]c(=O)c21 ZINC000584606916 358266395 /nfs/dbraw/zinc/26/63/95/358266395.db2.gz SPGWPDVUYMSPGJ-YFKPBYRVSA-N 0 0 222.204 0.266 10 0 BCAERN COC(=O)[C@H](C)n1cnc2nc[nH]c(=S)c21 ZINC000584606821 358266530 /nfs/dbraw/zinc/26/65/30/358266530.db2.gz YZSVAKAEONBFRE-YFKPBYRVSA-N 0 0 238.272 0.849 10 0 BCAERN COC(=O)[C@@H](C)n1cnc2nc[nH]c(=O)c21 ZINC000584606915 358266561 /nfs/dbraw/zinc/26/65/61/358266561.db2.gz SPGWPDVUYMSPGJ-RXMQYKEDSA-N 0 0 222.204 0.266 10 0 BCAERN COc1ccc(CN2CCOS2(=O)=O)cc1 ZINC000584631110 358268001 /nfs/dbraw/zinc/26/80/01/358268001.db2.gz DLVPJWYAAZDBTP-UHFFFAOYSA-N 0 0 243.284 0.772 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@@H](COC)C1 ZINC000172624754 134266647 /nfs/dbraw/zinc/26/66/47/134266647.db2.gz NIONBZBOCMIDGH-NXEZZACHSA-N 0 0 231.292 0.143 10 0 BCAERN CC(=O)Nn1cnnc1Cc1ccccc1 ZINC000584608476 358269310 /nfs/dbraw/zinc/26/93/10/358269310.db2.gz XFZZOKILPIEQAR-UHFFFAOYSA-N 0 0 216.244 0.959 10 0 BCAERN Nc1cccc(C(=O)N2CCS(=O)(=O)C2)c1 ZINC000584609153 358269884 /nfs/dbraw/zinc/26/98/84/358269884.db2.gz ZEJLPPYGHJTMPH-UHFFFAOYSA-N 0 0 240.284 0.097 10 0 BCAERN O=C1CCCN1/C=C/S(=O)(=O)C1CC1 ZINC000584609656 358271216 /nfs/dbraw/zinc/27/12/16/358271216.db2.gz VVGHTRIYEVVIMZ-VOTSOKGWSA-N 0 0 215.274 0.657 10 0 BCAERN CCN(CC)C(=O)CCCC[C@H](O)CO ZINC000584610861 358274719 /nfs/dbraw/zinc/27/47/19/358274719.db2.gz OJVOEZZNGZVPEV-JTQLQIEISA-N 0 0 217.309 0.768 10 0 BCAERN CCOC(=O)c1n[n-]c2nc(OC)[nH+]cc21 ZINC000584619757 358286282 /nfs/dbraw/zinc/28/62/82/358286282.db2.gz NJZKPTPEZLFJPH-UHFFFAOYSA-N 0 0 222.204 0.538 10 0 BCAERN O=C1CCSC(=S)N1COCCO ZINC000584631350 358288232 /nfs/dbraw/zinc/28/82/32/358288232.db2.gz QUAIFEXBNVBNHT-UHFFFAOYSA-N 0 0 221.303 0.203 10 0 BCAERN COC(=O)C(CC[C@@H]1CO1)C(=O)OC ZINC000584621414 358288353 /nfs/dbraw/zinc/28/83/53/358288353.db2.gz DPRNUPHVYHQZQJ-ZCFIWIBFSA-N 0 0 202.206 0.128 10 0 BCAERN CCOC(=O)C(CO)(CO)c1ccc(F)cn1 ZINC000584628335 358298214 /nfs/dbraw/zinc/29/82/14/358298214.db2.gz AVCCFDCDBSPVMH-UHFFFAOYSA-N 0 0 243.234 0.006 10 0 BCAERN C=c1oc(=O)n(-c2cccc(OC)c2)c1=C ZINC000584629894 358299061 /nfs/dbraw/zinc/29/90/61/358299061.db2.gz NKADSWFHHXVCGF-UHFFFAOYSA-N 0 0 217.224 0.260 10 0 BCAERN CC(=O)c1c(N=NC(N)S)oc(C)cc1=O ZINC000584630877 358301524 /nfs/dbraw/zinc/30/15/24/358301524.db2.gz CMKDWRLNPDFATR-DHZHZOJOSA-N 0 0 241.272 0.145 10 0 BCAERN Cc1ccc2c(c1)C[C@@]1(C2)OC(=N)NC1=O ZINC000584648817 358303270 /nfs/dbraw/zinc/30/32/70/358303270.db2.gz PMWBYRAMTCXGLS-GFCCVEGCSA-N 0 0 216.240 0.914 10 0 BCAERN CCC(CC)O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1 ZINC000584631697 358314068 /nfs/dbraw/zinc/31/40/68/358314068.db2.gz LUJAQTLYRXBCTH-GWOFURMSSA-N 0 0 234.292 0.021 10 0 BCAERN COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]1(OC)C1CC1 ZINC000584657340 358309299 /nfs/dbraw/zinc/30/92/99/358309299.db2.gz BHKIJGDVKBIMBX-VROVMSAKSA-N 0 0 228.244 0.374 10 0 BCAERN O[C@H]1C=C(Br)[C@H]2O[C@H]2[C@H]2O[C@H]21 ZINC000584658326 358310125 /nfs/dbraw/zinc/31/01/25/358310125.db2.gz YJOIFZLBDURBMD-FHKSGDNWSA-N 0 0 219.034 0.175 10 0 BCAERN C[C@@H]1c2c(n(C)c(=O)n(C)c2=O)C(=[NH2+])C1(C)C ZINC000584659674 358311397 /nfs/dbraw/zinc/31/13/97/358311397.db2.gz QYXXBCPBKQJDFE-ZCFIWIBFSA-N 0 0 235.287 0.595 10 0 BCAERN COC(=O)C1=C[C@@]2(C)OC[C@@H](C(C)C)N2C1=O ZINC000584659671 358311433 /nfs/dbraw/zinc/31/14/33/358311433.db2.gz PJEURVCXMFQVDE-JOYOIKCWSA-N 0 0 239.271 0.699 10 0 BCAERN O=S(=O)(NN1CCOCC1)c1ccsc1 ZINC000584643628 358328420 /nfs/dbraw/zinc/32/84/20/358328420.db2.gz SGGQHIOZXOQCNI-UHFFFAOYSA-N 0 0 248.329 0.274 10 0 BCAERN CCOC(=O)c1cn(CC)c(=O)n1CC ZINC000584646896 358331587 /nfs/dbraw/zinc/33/15/87/358331587.db2.gz GTGSVXZZGFKKBP-UHFFFAOYSA-N 0 0 212.249 0.866 10 0 BCAERN CN1CCO[C@@H](CNC(=O)CC2CCC2)C1 ZINC000172921709 134270973 /nfs/dbraw/zinc/27/09/73/134270973.db2.gz JJZDHJJFPZVSPJ-NSHDSACASA-N 0 0 226.320 0.623 10 0 BCAERN CC[C@@](C)(CCO)Nc1nccn(C)c1=O ZINC000230216736 491128680 /nfs/dbraw/zinc/12/86/80/491128680.db2.gz HWDOFARVQIMLOE-NSHDSACASA-N 0 0 225.292 0.743 10 0 BCAERN COC(=O)c1ccnc(C(F)(F)CO)c1 ZINC000584636594 358321056 /nfs/dbraw/zinc/32/10/56/358321056.db2.gz CJTIWSKZMIJQDB-UHFFFAOYSA-N 0 0 217.171 0.952 10 0 BCAERN NC(=O)c1nc(Cl)ncc1N[C@@H]1CCOC1 ZINC000584636800 358321576 /nfs/dbraw/zinc/32/15/76/358321576.db2.gz DOBIZXBVFIBCIW-RXMQYKEDSA-N 0 0 242.666 0.430 10 0 BCAERN COCCNc1cnc(Cl)nc1C(N)=O ZINC000584637194 358322362 /nfs/dbraw/zinc/32/23/62/358322362.db2.gz LKJCQKVOMVPPFS-UHFFFAOYSA-N 0 0 230.655 0.287 10 0 BCAERN O=C1CC[C@H](c2nnnn2Cc2ccccc2)N1 ZINC000584637040 358322424 /nfs/dbraw/zinc/32/24/24/358322424.db2.gz LYNHVFDDIILJFE-SNVBAGLBSA-N 0 0 243.270 0.673 10 0 BCAERN COc1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000584641698 358327239 /nfs/dbraw/zinc/32/72/39/358327239.db2.gz IPRMBKPDOWFFAL-UHFFFAOYSA-N 0 0 220.228 0.246 10 0 BCAERN COc1ccc2c(c1)CN(C)S2(=O)=O ZINC000584641711 358327387 /nfs/dbraw/zinc/32/73/87/358327387.db2.gz KKJCHZHKTFEYRV-UHFFFAOYSA-N 0 0 213.258 0.829 10 0 BCAERN NC(=O)c1ccc(CNC2COC2)cc1 ZINC000087194699 181296807 /nfs/dbraw/zinc/29/68/07/181296807.db2.gz HLOYSBCDIOGLQI-UHFFFAOYSA-N 0 0 206.245 0.274 10 0 BCAERN CCC[C@@H]1C[C@@H]1NC(=O)c1cnc(N)cn1 ZINC000228575205 358379781 /nfs/dbraw/zinc/37/97/81/358379781.db2.gz GNWJMIMWKBSBTG-SFYZADRCSA-N 0 0 220.276 0.977 10 0 BCAERN CCC(=O)N1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173547699 134275534 /nfs/dbraw/zinc/27/55/34/134275534.db2.gz QJARMNHGQBNRJL-MRVPVSSYSA-N 0 0 224.264 0.423 10 0 BCAERN CC[C@](C)(O)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 ZINC000229870060 358407730 /nfs/dbraw/zinc/40/77/30/358407730.db2.gz WJUCSRYNOQNFCT-KOLCDFICSA-N 0 0 215.293 0.944 10 0 BCAERN O=S1CCN(C[C@@H]2CCC[C@@H]2O)CC1 ZINC000053885763 358442804 /nfs/dbraw/zinc/44/28/04/358442804.db2.gz QSGTZXQLXDWRRS-UWVGGRQHSA-N 0 0 217.334 0.212 10 0 BCAERN Nc1nonc1-c1nc2c(ccc3nonc32)[nH]1 ZINC000299863497 358420028 /nfs/dbraw/zinc/42/00/28/358420028.db2.gz PERDMICHPMBHRV-UHFFFAOYSA-N 0 0 243.186 0.731 10 0 BCAERN CC[C@@H]1CCCCN1C(=O)[C@@H](C)NC(N)=O ZINC000046466296 358576820 /nfs/dbraw/zinc/57/68/20/358576820.db2.gz KFWCQVPZFYVRPX-RKDXNWHRSA-N 0 0 227.308 0.834 10 0 BCAERN CC[C@H]1CCCCN1C(=O)[C@@H](C)NC(N)=O ZINC000046466299 358577087 /nfs/dbraw/zinc/57/70/87/358577087.db2.gz KFWCQVPZFYVRPX-BDAKNGLRSA-N 0 0 227.308 0.834 10 0 BCAERN CCOC(=O)[C@H](N)C(=O)N[C@H](C)C1CCCC1 ZINC000224126111 358530330 /nfs/dbraw/zinc/53/03/30/358530330.db2.gz FLIGESCFPNXCEZ-PSASIEDQSA-N 0 0 242.319 0.572 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1CC(=O)N(C)C1 ZINC000130713135 358641523 /nfs/dbraw/zinc/64/15/23/358641523.db2.gz RMMFBOWFULJGPI-KXUCPTDWSA-N 0 0 240.303 0.101 10 0 BCAERN CC(C)[C@H](C)NC(=O)NCC(=O)N(C)C ZINC000047684885 358598008 /nfs/dbraw/zinc/59/80/08/358598008.db2.gz USLJJGMAUBLBST-QMMMGPOBSA-N 0 0 215.297 0.418 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCCn2ccnc2)O1 ZINC000130995095 358656682 /nfs/dbraw/zinc/65/66/82/358656682.db2.gz SDXYJSRLRWFWQN-ZJUUUORDSA-N 0 0 223.276 0.567 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)[C@H](C)COC ZINC000175595718 134287809 /nfs/dbraw/zinc/28/78/09/134287809.db2.gz QWHUZZZIKVSTEJ-RKDXNWHRSA-N 0 0 230.308 0.109 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)[C@@H](C)COC ZINC000175595653 134287891 /nfs/dbraw/zinc/28/78/91/134287891.db2.gz QWHUZZZIKVSTEJ-IUCAKERBSA-N 0 0 230.308 0.109 10 0 BCAERN COCCCC(=O)N1CCC[C@@H]1C(=O)N(C)C ZINC000049624362 358695667 /nfs/dbraw/zinc/69/56/67/358695667.db2.gz OQFZGNMMGCQGDY-SNVBAGLBSA-N 0 0 242.319 0.492 10 0 BCAERN CNc1ccc(C(=O)N[C@@H]2CCCNC2=O)cn1 ZINC000050771977 358737295 /nfs/dbraw/zinc/73/72/95/358737295.db2.gz OUPJDLPWOFRHHH-SECBINFHSA-N 0 0 248.286 0.132 10 0 BCAERN CSCCCC(=O)NC[C@H]1CN(C)CCO1 ZINC000134721411 358802714 /nfs/dbraw/zinc/80/27/14/358802714.db2.gz YFHUZIDJAJBVEM-JTQLQIEISA-N 0 0 246.376 0.576 10 0 BCAERN CC(C)[C@H]1CCO[C@@H](CC(=O)[O-])C[NH2+]1 ZINC000231105106 358875812 /nfs/dbraw/zinc/87/58/12/358875812.db2.gz AMJAORHARWCXJM-DTWKUNHWSA-N 0 0 201.266 0.864 10 0 BCAERN C[C@@H]1C[C@H]1n1c(=O)cc(Cl)[nH]c1=O ZINC000160853206 358969087 /nfs/dbraw/zinc/96/90/87/358969087.db2.gz JQUKEWYQLXDDDG-RFZPGFLSSA-N 0 0 200.625 0.771 10 0 BCAERN NC(=O)[C@@H]1CCN(c2ccc(C=O)o2)C1 ZINC000300352632 358971384 /nfs/dbraw/zinc/97/13/84/358971384.db2.gz NRUROQGQSASNQG-SSDOTTSWSA-N 0 0 208.217 0.404 10 0 BCAERN O=c1cc(Cl)[nH]c(=O)n1CC(F)(F)F ZINC000160826738 358952513 /nfs/dbraw/zinc/95/25/13/358952513.db2.gz LGBQWYTYDBVTRA-UHFFFAOYSA-N 0 0 228.557 0.752 10 0 BCAERN CCN(C)c1cc(=O)c(Cl)nn1C ZINC000306192566 359020622 /nfs/dbraw/zinc/02/06/22/359020622.db2.gz ZWEIOXKQMZLBCA-UHFFFAOYSA-N 0 0 201.657 0.890 10 0 BCAERN CN1CC(=O)N[C@@H]1c1ccc(Cl)o1 ZINC000306172596 358981672 /nfs/dbraw/zinc/98/16/72/358981672.db2.gz AEFFOPPAHCAJID-QMMMGPOBSA-N 0 0 200.625 0.993 10 0 BCAERN C[C@H]1CS(=O)(=O)C[C@@H](C2CCC2)N1 ZINC000306182916 359000227 /nfs/dbraw/zinc/00/02/27/359000227.db2.gz AUNWBWCPZNYTKQ-CBAPKCEASA-N 0 0 203.307 0.562 10 0 BCAERN O[C@H]1CCCC[C@H]1Sc1nn[nH]n1 ZINC000306186064 359001539 /nfs/dbraw/zinc/00/15/39/359001539.db2.gz JCEBGSRTDOGOOI-NTSWFWBYSA-N 0 0 200.267 0.595 10 0 BCAERN O[C@H]1CON(Cc2ccc(Cl)nc2)C1 ZINC000306189805 359004619 /nfs/dbraw/zinc/00/46/19/359004619.db2.gz FEXMRFNOSUAHJR-MRVPVSSYSA-N 0 0 214.652 0.843 10 0 BCAERN COC1CN(Cc2cnc(Cl)cn2)C1 ZINC000306189169 359005836 /nfs/dbraw/zinc/00/58/36/359005836.db2.gz HQNYODRTVVZXNY-UHFFFAOYSA-N 0 0 213.668 0.961 10 0 BCAERN Cc1n[nH]cc1C(=O)N1CCn2ccnc2C1 ZINC000070991829 359069988 /nfs/dbraw/zinc/06/99/88/359069988.db2.gz WHERKYVVDWQUFP-UHFFFAOYSA-N 0 0 231.259 0.571 10 0 BCAERN Cn1ncnc1CN1CCO[C@H]2CCCC[C@H]21 ZINC000246979406 359180271 /nfs/dbraw/zinc/18/02/71/359180271.db2.gz SHMDGKPATHUCGC-MNOVXSKESA-N 0 0 236.319 0.959 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CCOC1 ZINC000247034697 359186676 /nfs/dbraw/zinc/18/66/76/359186676.db2.gz PLFXUFQQBWLCNG-BBBLOLIVSA-N 0 0 213.277 0.659 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@H]1CCOC1 ZINC000247034683 359187074 /nfs/dbraw/zinc/18/70/74/359187074.db2.gz PLFXUFQQBWLCNG-AEJSXWLSSA-N 0 0 213.277 0.659 10 0 BCAERN CN1CCO[C@H](CNC(=O)CC(C)(C)C)C1 ZINC000074773436 359128335 /nfs/dbraw/zinc/12/83/35/359128335.db2.gz QKNOALNSFJEBQB-SNVBAGLBSA-N 0 0 228.336 0.869 10 0 BCAERN CN1CCO[C@@H](CNC(=O)NCC(C)(C)C)C1 ZINC000074902132 359133502 /nfs/dbraw/zinc/13/35/02/359133502.db2.gz QTPRHZGFIFRJFT-JTQLQIEISA-N 0 0 243.351 0.662 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)[C@@H]1C[C@H]1C)CC2 ZINC000246798625 359165301 /nfs/dbraw/zinc/16/53/01/359165301.db2.gz SOLWTLCEYUOXLA-OPRDCNLKSA-N 0 0 248.330 0.928 10 0 BCAERN C[C@@H]1CN([C@H]2CCN(C)C2=O)C[C@@H](C)O1 ZINC000247554124 359234403 /nfs/dbraw/zinc/23/44/03/359234403.db2.gz SUYUBOUOIYVPRA-BBBLOLIVSA-N 0 0 212.293 0.326 10 0 BCAERN CN(C(=O)C(F)(F)Cl)C1CC(O)C1 ZINC000306230171 359365438 /nfs/dbraw/zinc/36/54/38/359365438.db2.gz JDEDSJLMJSWWBO-UHFFFAOYSA-N 0 0 213.611 0.800 10 0 BCAERN O=C1CCOC[C@H]1CN1CCC(F)(F)C1 ZINC000306220350 359339911 /nfs/dbraw/zinc/33/99/11/359339911.db2.gz HWAFBQYRHMLLTJ-MRVPVSSYSA-N 0 0 219.231 0.933 10 0 BCAERN C[C@H]([NH3+])[C@]1(CC(=O)[O-])COCC1(C)C ZINC000306221878 359343505 /nfs/dbraw/zinc/34/35/05/359343505.db2.gz JTPSFZLZYDSLIQ-XVKPBYJWSA-N 0 0 201.266 0.851 10 0 BCAERN Cc1cccc(S(=O)(=O)NN)c1F ZINC000306222350 359344184 /nfs/dbraw/zinc/34/41/84/359344184.db2.gz WJZPRXSDBQHSQT-UHFFFAOYSA-N 0 0 204.226 0.286 10 0 BCAERN NC(=S)N[C@H]1COc2ccccc2C1 ZINC000306223799 359349476 /nfs/dbraw/zinc/34/94/76/359349476.db2.gz ZAZUFSSVOKMJIC-MRVPVSSYSA-N 0 0 208.286 0.823 10 0 BCAERN COC[C@H](C)Nc1ncc(F)c(N)n1 ZINC000306239729 359408636 /nfs/dbraw/zinc/40/86/36/359408636.db2.gz JWLGMDPUPKWRAY-YFKPBYRVSA-N 0 0 200.217 0.645 10 0 BCAERN C[C@]1(O)CCC[C@]1(C)[NH+]1CC(C(=O)[O-])C1 ZINC000306252863 359461202 /nfs/dbraw/zinc/46/12/02/359461202.db2.gz SGOPGFJCIZHYIP-QWRGUYRKSA-N 0 0 213.277 0.696 10 0 BCAERN C[C@@]1([NH+]2CC(C(=O)[O-])C2)CCC[C@]1(C)O ZINC000306252862 359461300 /nfs/dbraw/zinc/46/13/00/359461300.db2.gz SGOPGFJCIZHYIP-MNOVXSKESA-N 0 0 213.277 0.696 10 0 BCAERN CC[C@H](O)C(=O)N1CCS[C@H](C)C1 ZINC000306247153 359438725 /nfs/dbraw/zinc/43/87/25/359438725.db2.gz VYWBTQCANCGQKA-SFYZADRCSA-N 0 0 203.307 0.721 10 0 BCAERN Nc1ccc(Cl)c(S(=O)(=O)CCO)c1 ZINC000130318170 359496223 /nfs/dbraw/zinc/49/62/23/359496223.db2.gz FPYGNUPAKIXPNL-UHFFFAOYSA-N 0 0 235.692 0.688 10 0 BCAERN CN1CC(Nc2ncc(Br)cn2)C1 ZINC000306273819 359504024 /nfs/dbraw/zinc/50/40/24/359504024.db2.gz JPBUKBWKMYHONT-UHFFFAOYSA-N 0 0 243.108 0.965 10 0 BCAERN Cc1ncc(Br)c(NN)n1 ZINC000306284721 359518330 /nfs/dbraw/zinc/51/83/30/359518330.db2.gz BUSADQPFYYQWBX-UHFFFAOYSA-N 0 0 203.043 0.833 10 0 BCAERN O=C(N1CCNC[C@H]1C(F)F)C(F)(F)F ZINC000306289421 359523571 /nfs/dbraw/zinc/52/35/71/359523571.db2.gz OLHBNBMCHOYXFQ-BYPYZUCNSA-N 0 0 232.152 0.614 10 0 BCAERN O=C(N[C@H]1CCCSC1)[C@H]1CCO1 ZINC000306298546 359541529 /nfs/dbraw/zinc/54/15/29/359541529.db2.gz XUVWGSQTKHZZER-JGVFFNPUSA-N 0 0 201.291 0.787 10 0 BCAERN C=CS(=O)(=O)N1CCN(C)[C@@H](C)C1 ZINC000306300311 359542521 /nfs/dbraw/zinc/54/25/21/359542521.db2.gz UAELEXDGVNAYMR-QMMMGPOBSA-N 0 0 204.295 0.096 10 0 BCAERN CCCN(CC(N)=O)C(=O)OC(C)C ZINC000379624178 359571124 /nfs/dbraw/zinc/57/11/24/359571124.db2.gz IQWKNZICNJBIKD-UHFFFAOYSA-N 0 0 202.254 0.729 10 0 BCAERN C[C@H](CO)[N@@H+]1CCCC(C)(C)[C@@H]1C(=O)[O-] ZINC000306302501 359578388 /nfs/dbraw/zinc/57/83/88/359578388.db2.gz GWRSTQYFKTXAJD-BDAKNGLRSA-N 0 0 215.293 0.942 10 0 BCAERN CC1(C)COC[C@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000306312432 359593214 /nfs/dbraw/zinc/59/32/14/359593214.db2.gz KKMJMEUEYNPOPB-RKDXNWHRSA-N 0 0 213.277 0.818 10 0 BCAERN CC1(C)COC[C@@H]1[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000306312423 359593418 /nfs/dbraw/zinc/59/34/18/359593418.db2.gz KKMJMEUEYNPOPB-BDAKNGLRSA-N 0 0 213.277 0.818 10 0 BCAERN CO[N-]C(=O)[C@H]([NH3+])CCc1ccccc1 ZINC000141186113 359590772 /nfs/dbraw/zinc/59/07/72/359590772.db2.gz IBZHOEAZIUZLKZ-SNVBAGLBSA-N 0 0 208.261 0.624 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1CNC(=O)C1)C1CC1 ZINC000136307519 359615114 /nfs/dbraw/zinc/61/51/14/359615114.db2.gz POOSWIXZTSXJPY-APPZFPTMSA-N 0 0 210.277 0.285 10 0 BCAERN CN1CC(NC(=O)c2nnc(Cl)s2)C1 ZINC000306329736 359611339 /nfs/dbraw/zinc/61/13/39/359611339.db2.gz ZUBNNNFNHHKAFX-UHFFFAOYSA-N 0 0 232.696 0.235 10 0 BCAERN O[C@H]1COCC[C@@H]1NCc1cscn1 ZINC000623765323 359643721 /nfs/dbraw/zinc/64/37/21/359643721.db2.gz QVUUKIYCPYOLAW-IUCAKERBSA-N 0 0 214.290 0.383 10 0 BCAERN CCn1ccnc1C[NH2+][C@H]1CCOC[C@H]1O ZINC000623765874 359663912 /nfs/dbraw/zinc/66/39/12/359663912.db2.gz XVCWTCMTECNGRE-VHSXEESVSA-N 0 0 225.292 0.142 10 0 BCAERN Nc1ccc(CO)nc1Br ZINC000306355570 359682331 /nfs/dbraw/zinc/68/23/31/359682331.db2.gz UUTYKTVPWBZOLX-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN O=[S@]1CC[C@H](Nc2ncns2)C1 ZINC000306353557 359679415 /nfs/dbraw/zinc/67/94/15/359679415.db2.gz AYUXPJBALMGOPZ-UJOLQPBBSA-N 0 0 203.292 0.471 10 0 BCAERN O=[S@@]1CC[C@H](Nc2ncns2)C1 ZINC000306353559 359679427 /nfs/dbraw/zinc/67/94/27/359679427.db2.gz AYUXPJBALMGOPZ-IXIIUGLYSA-N 0 0 203.292 0.471 10 0 BCAERN CSC1([C@H]2NC(=S)NC2=O)CC1 ZINC000306362725 359696231 /nfs/dbraw/zinc/69/62/31/359696231.db2.gz URFUPDLFAVJWNR-BYPYZUCNSA-N 0 0 202.304 0.666 10 0 BCAERN O=C(NCC1CC1)N[C@@H]1CCC[C@H](O)C1 ZINC000612315094 359783672 /nfs/dbraw/zinc/78/36/72/359783672.db2.gz FTKVKEAECNLZHF-ZJUUUORDSA-N 0 0 212.293 0.999 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](C)C2(CO)CC2)CCOC1 ZINC000617898911 359794141 /nfs/dbraw/zinc/79/41/41/359794141.db2.gz MESKLOHIVOPIDQ-SKDRFNHKSA-N 0 0 243.303 0.069 10 0 BCAERN CS(=O)(=O)C[C@H]([NH3+])C1=CCCCC1 ZINC000069693803 359797695 /nfs/dbraw/zinc/79/76/95/359797695.db2.gz ATSOAHRBJQFPGO-VIFPVBQESA-N 0 0 203.307 0.859 10 0 BCAERN CC[C@@H](C)NC(=O)[C@]1(OC)CCOC1 ZINC000352229766 366552148 /nfs/dbraw/zinc/55/21/48/366552148.db2.gz VANDDAABNUMBRM-SCZZXKLOSA-N 0 0 201.266 0.707 10 0 BCAERN CCOCCCNC(=O)[C@]1(OC)CCOC1 ZINC000352225163 366552594 /nfs/dbraw/zinc/55/25/94/366552594.db2.gz DBPRHSOUOOCGNF-NSHDSACASA-N 0 0 231.292 0.335 10 0 BCAERN CNC(=O)c1cnc(N)c(Br)c1 ZINC000306420499 359838205 /nfs/dbraw/zinc/83/82/05/359838205.db2.gz ZTXXFZPSTOKIPD-UHFFFAOYSA-N 0 0 230.065 0.786 10 0 BCAERN COC[C@@H](OC)C(=O)NC[C@@H](O)C(C)(C)C ZINC000612419159 359842764 /nfs/dbraw/zinc/84/27/64/359842764.db2.gz BACMTSSBKKFLMI-RKDXNWHRSA-N 0 0 233.308 0.171 10 0 BCAERN COC[C@@H](OC)C(=O)NC[C@H](O)C(C)(C)C ZINC000612419155 359842861 /nfs/dbraw/zinc/84/28/61/359842861.db2.gz BACMTSSBKKFLMI-BDAKNGLRSA-N 0 0 233.308 0.171 10 0 BCAERN O=C1NCC[C@H]1Cc1cnc(Cl)cn1 ZINC000231342301 359857141 /nfs/dbraw/zinc/85/71/41/359857141.db2.gz DOIPXVXAAAYMOP-LURJTMIESA-N 0 0 211.652 0.809 10 0 BCAERN CCN(C[C@@H](C)OC)C(=O)[C@H]1CNC(=O)C1 ZINC000361238811 169882988 /nfs/dbraw/zinc/88/29/88/169882988.db2.gz VZGJYNPJJPLIFP-RKDXNWHRSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@H]1N[C@@H](c2ncc(Cl)s2)NC1=O ZINC000306433968 359928349 /nfs/dbraw/zinc/92/83/49/359928349.db2.gz YMYGCMUPOVWPLF-NQXXGFSBSA-N 0 0 217.681 0.903 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)NC(C)(C)CO)O1 ZINC000088141817 359938733 /nfs/dbraw/zinc/93/87/33/359938733.db2.gz VEJNALLIMKKDEX-YUMQZZPRSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@]1(O)CCC[C@@H]1[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000306449546 360017023 /nfs/dbraw/zinc/01/70/23/360017023.db2.gz APSWSGLFDWKCOH-INTQDDNPSA-N 0 0 213.277 0.602 10 0 BCAERN O=C1CN[C@H](c2cc(Br)co2)N1 ZINC000306449468 360017045 /nfs/dbraw/zinc/01/70/45/360017045.db2.gz MSRPARULUJQEMR-ZETCQYMHSA-N 0 0 231.049 0.760 10 0 BCAERN CN1CCSC[C@H]1C(=O)Cc1csnn1 ZINC000306450021 360018844 /nfs/dbraw/zinc/01/88/44/360018844.db2.gz BMWZDZACPDXPFU-QMMMGPOBSA-N 0 0 243.357 0.697 10 0 BCAERN CCC[C@H]1CN(C(=O)[C@H]2CNC(=O)C2)CCO1 ZINC000089472418 360022932 /nfs/dbraw/zinc/02/29/32/360022932.db2.gz ZRUWBXQVOAEFSR-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN COc1ncc(-c2n[nH]c(=O)s2)s1 ZINC000306452385 360034280 /nfs/dbraw/zinc/03/42/80/360034280.db2.gz XIYPDWVAANRVNH-UHFFFAOYSA-N 0 0 215.259 0.964 10 0 BCAERN O=C(c1cnc(Cl)nc1)N1CCNC1=O ZINC000306470791 360093962 /nfs/dbraw/zinc/09/39/62/360093962.db2.gz REJVUVSSMSPTBP-UHFFFAOYSA-N 0 0 226.623 0.295 10 0 BCAERN CCc1c(N)nnn1Cc1cnns1 ZINC000306462453 360073727 /nfs/dbraw/zinc/07/37/27/360073727.db2.gz HNBNMXHWPODRNH-UHFFFAOYSA-N 0 0 210.266 0.323 10 0 BCAERN O=C1C[S@](=O)c2c(Cl)cncc2N1 ZINC000306464508 360077456 /nfs/dbraw/zinc/07/74/56/360077456.db2.gz IDNLNKAPQZGURI-ZDUSSCGKSA-N 0 0 216.649 0.795 10 0 BCAERN C[C@H](O)C(=O)N(C)[C@@H]1CCCSC1 ZINC000306468392 360081827 /nfs/dbraw/zinc/08/18/27/360081827.db2.gz MLFFMAOQWHVHEX-JGVFFNPUSA-N 0 0 203.307 0.721 10 0 BCAERN CNC(=O)NCC(F)(F)Br ZINC000306482382 360149543 /nfs/dbraw/zinc/14/95/43/360149543.db2.gz MPSHWRPFERWXOT-UHFFFAOYSA-N 0 0 217.013 0.903 10 0 BCAERN CC[C@@H](CSC)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000091148651 360105920 /nfs/dbraw/zinc/10/59/20/360105920.db2.gz KUCWFYZYDDQOPE-IUCAKERBSA-N 0 0 244.360 0.723 10 0 BCAERN O=C1NCC(F)(F)C(=O)N1C1CCC1 ZINC000306475606 360109611 /nfs/dbraw/zinc/10/96/11/360109611.db2.gz XAOBQADQMXIDBU-UHFFFAOYSA-N 0 0 204.176 0.726 10 0 BCAERN CCC(CC)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091778667 360129159 /nfs/dbraw/zinc/12/91/59/360129159.db2.gz JLTFDLMBUSUXPO-SNVBAGLBSA-N 0 0 242.319 0.525 10 0 BCAERN CCCCCCC(=O)N1CCOC[C@H]1C(N)=O ZINC000091779197 360129687 /nfs/dbraw/zinc/12/96/87/360129687.db2.gz BEPOSLGPGYOXGK-JTQLQIEISA-N 0 0 242.319 0.670 10 0 BCAERN O=c1cc2c(Br)c[nH]cc-2[nH]1 ZINC000237963385 360132938 /nfs/dbraw/zinc/13/29/38/360132938.db2.gz JMVNQDUCHIXEKE-LURJTMIESA-N 0 0 213.034 0.732 10 0 BCAERN Cc1cc(C)cc(CN2CCOC[C@H]2C(N)=O)c1 ZINC000092229162 360157098 /nfs/dbraw/zinc/15/70/98/360157098.db2.gz FDFINJQFMFFILW-ZDUSSCGKSA-N 0 0 248.326 0.990 10 0 BCAERN CC(C)O[N-]C(=O)[C@H]1CSCC[NH2+]1 ZINC000306485401 360161153 /nfs/dbraw/zinc/16/11/53/360161153.db2.gz NLUWKJQMBWOMHW-SSDOTTSWSA-N 0 0 204.295 0.148 10 0 BCAERN O=C1CN[C@H](c2ccc(Br)cn2)N1 ZINC000306487028 360164629 /nfs/dbraw/zinc/16/46/29/360164629.db2.gz INNJLNNQEPUBFM-QMMMGPOBSA-N 0 0 242.076 0.562 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[S@](=O)CC1 ZINC000306488378 360167620 /nfs/dbraw/zinc/16/76/20/360167620.db2.gz RBLSAMGZIMJKAS-VFZGTOFNSA-N 0 0 233.333 0.550 10 0 BCAERN CON(C)C(=O)c1cc(F)cnc1F ZINC000231407348 360180823 /nfs/dbraw/zinc/18/08/23/360180823.db2.gz BAQVNWTUOKQWBV-UHFFFAOYSA-N 0 0 202.160 0.993 10 0 BCAERN O=C(N1CCC[S@](=O)CC1)C(F)(F)F ZINC000306488810 360190683 /nfs/dbraw/zinc/19/06/83/360190683.db2.gz SGNWLGPDLVPOPM-AWEZNQCLSA-N 0 0 229.223 0.530 10 0 BCAERN Cc1csc(C(=O)N2C[C@H](O)CO2)c1 ZINC000306493612 360216167 /nfs/dbraw/zinc/21/61/67/360216167.db2.gz SGRYRHNDAUFFMO-ZETCQYMHSA-N 0 0 213.258 0.805 10 0 BCAERN Cc1ncoc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000093295298 360226619 /nfs/dbraw/zinc/22/66/19/360226619.db2.gz PASRUCBIUAURNE-RKDXNWHRSA-N 0 0 224.260 0.874 10 0 BCAERN CN(C)C(=S)S[C@H]1CCS(=O)(=O)C1 ZINC000306498595 360238261 /nfs/dbraw/zinc/23/82/61/360238261.db2.gz FQWQEPWYYUCJPC-LURJTMIESA-N 0 0 239.387 0.753 10 0 BCAERN CC[S@](C)(=O)=NC(=O)c1n[nH]c(C)n1 ZINC000306513720 360338070 /nfs/dbraw/zinc/33/80/70/360338070.db2.gz AVFQWFOHVRFJJU-AWEZNQCLSA-N 0 0 216.266 0.371 10 0 BCAERN O=C(Nc1cc(Cl)[nH]n1)[C@H]1CCO1 ZINC000306529017 360378211 /nfs/dbraw/zinc/37/82/11/360378211.db2.gz FCJANHBGFCUPKU-SCSAIBSYSA-N 0 0 201.613 0.791 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H](C)O[C@H](CO)C1 ZINC000306536874 360398876 /nfs/dbraw/zinc/39/88/76/360398876.db2.gz HXDQCORJDORRMY-ITMYJUKJSA-N 0 0 221.322 0.140 10 0 BCAERN NC(=O)C1CN(c2cc(Cl)ncn2)C1 ZINC000306562053 360437759 /nfs/dbraw/zinc/43/77/59/360437759.db2.gz UBZOHCPSOSNRLQ-UHFFFAOYSA-N 0 0 212.640 0.052 10 0 BCAERN C[C@@H]1C[C@@H](Nc2ncnc(N)n2)CS1 ZINC000306561807 360437920 /nfs/dbraw/zinc/43/79/20/360437920.db2.gz CANQWTQWINQMSZ-PHDIDXHHSA-N 0 0 211.294 0.760 10 0 BCAERN O=[S@](c1ccccc1)N1C[C@H](O)CO1 ZINC000306564676 360442846 /nfs/dbraw/zinc/44/28/46/360442846.db2.gz XCXDWZYDWRLXAW-RMLUDKJBSA-N 0 0 213.258 0.317 10 0 BCAERN C[C@H]1C(=O)NC(=O)C[C@H]1c1csnn1 ZINC000306564647 360442907 /nfs/dbraw/zinc/44/29/07/360442907.db2.gz WZTFSUAQNVUEFW-RFZPGFLSSA-N 0 0 211.246 0.304 10 0 BCAERN O=C(CN1CCCC1=O)N[C@H]1CCC[C@H](O)C1 ZINC000614139955 363731718 /nfs/dbraw/zinc/73/17/18/363731718.db2.gz CSAIPSNXWQJQEU-UWVGGRQHSA-N 0 0 240.303 0.029 10 0 BCAERN Cc1ncc([C@H]2C(N)=NC(=O)N2C)s1 ZINC000306566285 360445231 /nfs/dbraw/zinc/44/52/31/360445231.db2.gz SEBFNEIXWIJSOG-LURJTMIESA-N 0 0 210.262 0.915 10 0 BCAERN Cc1cscc1C(=O)c1nnn(C)n1 ZINC000306569419 360452001 /nfs/dbraw/zinc/45/20/01/360452001.db2.gz WMMSRDICGOJDPF-UHFFFAOYSA-N 0 0 208.246 0.811 10 0 BCAERN COCCCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000614144014 363733273 /nfs/dbraw/zinc/73/32/73/363733273.db2.gz MHUWRKLCEBJYJY-VHSXEESVSA-N 0 0 215.293 0.833 10 0 BCAERN COCCCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000614144012 363733324 /nfs/dbraw/zinc/73/33/24/363733324.db2.gz MHUWRKLCEBJYJY-NXEZZACHSA-N 0 0 215.293 0.833 10 0 BCAERN Nc1nn([C@H]2CCOC2=O)cc1Cl ZINC000069759678 360407893 /nfs/dbraw/zinc/40/78/93/360407893.db2.gz AAJPFSYDICMGJH-YFKPBYRVSA-N 0 0 201.613 0.607 10 0 BCAERN CC1(C)CN(C[C@H]([NH3+])C(=O)[O-])CCS1 ZINC000133374334 360411606 /nfs/dbraw/zinc/41/16/06/360411606.db2.gz ALVFKVMEHIKMSD-ZETCQYMHSA-N 0 0 218.322 0.226 10 0 BCAERN C[C@]1(C(=O)N2C[C@H](O)CO2)CCCS1 ZINC000306545803 360415467 /nfs/dbraw/zinc/41/54/67/360415467.db2.gz AYSRJMQFGMBTQC-IONNQARKSA-N 0 0 217.290 0.407 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@@H]1CSCN1 ZINC000069762059 360423508 /nfs/dbraw/zinc/42/35/08/360423508.db2.gz RBBSYXONZLKKGY-YUMQZZPRSA-N 0 0 232.374 0.613 10 0 BCAERN O=c1[nH]cc(CNc2ccnc(F)c2)[nH]1 ZINC000306553877 360426791 /nfs/dbraw/zinc/42/67/91/360426791.db2.gz BRRCPTXLWVZSER-UHFFFAOYSA-N 0 0 208.196 0.849 10 0 BCAERN CCCN1C(=O)CN[C@H]1c1nccs1 ZINC000306554124 360428908 /nfs/dbraw/zinc/42/89/08/360428908.db2.gz BXTDSTYOQTZLEN-MRVPVSSYSA-N 0 0 211.290 0.984 10 0 BCAERN O=C([N-][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]12)C(F)(F)F ZINC000306555689 360429954 /nfs/dbraw/zinc/42/99/54/360429954.db2.gz CCTVTQAWAVQOAI-FSDSQADBSA-N 0 0 222.210 0.663 10 0 BCAERN O=C(c1ccc[nH]1)[C@@H]1CN2CCN1CC2 ZINC000306559965 360432781 /nfs/dbraw/zinc/43/27/81/360432781.db2.gz QYKRRIDWLLNOCQ-JTQLQIEISA-N 0 0 205.261 0.197 10 0 BCAERN C[C@H]1C[C@H](Nc2nnc(CN)o2)CS1 ZINC000306573471 360464056 /nfs/dbraw/zinc/46/40/56/360464056.db2.gz IFRPUEQJLLLBQZ-WDSKDSINSA-N 0 0 214.294 0.834 10 0 BCAERN C/C(=C/C[N@H+]1C[C@H](O)CC[C@H]1C)C(=O)[O-] ZINC000306577861 360465775 /nfs/dbraw/zinc/46/57/75/360465775.db2.gz LUPHSIVWEQDVTC-MMIMJOASSA-N 0 0 213.277 0.863 10 0 BCAERN C/C(=C/C[N@H+]1C[C@H](O)CC[C@@H]1C)C(=O)[O-] ZINC000306577860 360465934 /nfs/dbraw/zinc/46/59/34/360465934.db2.gz LUPHSIVWEQDVTC-FGRQDEOASA-N 0 0 213.277 0.863 10 0 BCAERN CN(O)S(=O)(=O)c1cnc(Cl)s1 ZINC000306577848 360465983 /nfs/dbraw/zinc/46/59/83/360465983.db2.gz LTOCDTCVNSNYNA-UHFFFAOYSA-N 0 0 228.682 0.806 10 0 BCAERN O[C@H]1COC[C@H]1SC1CCOCC1 ZINC000306602393 360530800 /nfs/dbraw/zinc/53/08/00/360530800.db2.gz LIICNRUTLPWHSM-DTWKUNHWSA-N 0 0 204.291 0.658 10 0 BCAERN O=C1CSC(N2CCCOCC2)=N1 ZINC000306602391 360531119 /nfs/dbraw/zinc/53/11/19/360531119.db2.gz LIHUQMBVOQWXQS-UHFFFAOYSA-N 0 0 200.263 0.338 10 0 BCAERN CC1([N-]C(=O)C(F)(F)C(F)F)C[NH2+]C1 ZINC000306590674 360509221 /nfs/dbraw/zinc/50/92/21/360509221.db2.gz VFIGKZVIEAEMFZ-UHFFFAOYSA-N 0 0 214.162 0.365 10 0 BCAERN CN[C@]1(C(N)=O)COCc2ccccc21 ZINC000226014761 360512292 /nfs/dbraw/zinc/51/22/92/360512292.db2.gz ZXUYWCKHKUKRCZ-LLVKDONJSA-N 0 0 206.245 0.117 10 0 BCAERN CCn1nncc1C(=O)c1ccnnc1 ZINC000300802541 360514463 /nfs/dbraw/zinc/51/44/63/360514463.db2.gz DUROQMVTJWUBBF-UHFFFAOYSA-N 0 0 203.205 0.319 10 0 BCAERN C[C@H]1[C@](O)(c2ccns2)CCS1(=O)=O ZINC000306595968 360515053 /nfs/dbraw/zinc/51/50/53/360515053.db2.gz YFTQVBGJRSYQCL-XPUUQOCRSA-N 0 0 233.314 0.538 10 0 BCAERN C[C@H]1CSC[C@H]1Nc1nnc(CN)o1 ZINC000306595779 360517575 /nfs/dbraw/zinc/51/75/75/360517575.db2.gz YFQYYYZZCJOFTQ-NTSWFWBYSA-N 0 0 214.294 0.692 10 0 BCAERN Nn1c(=O)c2ccccc2nc1C1CC1 ZINC000006674284 360570257 /nfs/dbraw/zinc/57/02/57/360570257.db2.gz APGXGTBWGONVMB-UHFFFAOYSA-N 0 0 201.229 0.988 10 0 BCAERN NC(=O)c1ccc[n+]([O-])c1C(F)(F)F ZINC000090585541 181302407 /nfs/dbraw/zinc/30/24/07/181302407.db2.gz SHBUTPZVGSGCIZ-UHFFFAOYSA-N 0 0 206.123 0.438 10 0 BCAERN NC(=O)c1cccc(C(N)=O)c1OC1CC1 ZINC000095736893 181303476 /nfs/dbraw/zinc/30/34/76/181303476.db2.gz MUWLCOWKAVGUCB-UHFFFAOYSA-N 0 0 220.228 0.426 10 0 BCAERN COC(=O)Cc1cc(O)c(N)c(OC)c1 ZINC000138459115 360721924 /nfs/dbraw/zinc/72/19/24/360721924.db2.gz XAZRNUKULBFFFH-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN O=C1CCO[C@]2(CCCS(=O)(=O)C2)C1 ZINC000069853152 360726131 /nfs/dbraw/zinc/72/61/31/360726131.db2.gz FIICGAOZLLJEAP-SECBINFHSA-N 0 0 218.274 0.313 10 0 BCAERN CCC(F)(F)CNC(=O)[C@H]1CNC(=O)C1 ZINC000628844973 360700646 /nfs/dbraw/zinc/70/06/46/360700646.db2.gz OKJOFYGETZEBSM-ZCFIWIBFSA-N 0 0 220.219 0.284 10 0 BCAERN NC(=O)c1ccccc1OCCC(N)=S ZINC000019802708 181306120 /nfs/dbraw/zinc/30/61/20/181306120.db2.gz WDXOJLNXFONGOE-UHFFFAOYSA-N 0 0 224.285 0.841 10 0 BCAERN O=C(N[C@H]1COCCC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000628875936 360718438 /nfs/dbraw/zinc/71/84/38/360718438.db2.gz CRLGMZAEGJGCBB-JXUBOQSCSA-N 0 0 223.272 0.507 10 0 BCAERN NC(=O)c1cn(-c2ccccc2)nc1N ZINC000007717184 181308855 /nfs/dbraw/zinc/30/88/55/181308855.db2.gz BKSKDJDJPBQJJD-UHFFFAOYSA-N 0 0 202.217 0.553 10 0 BCAERN NC(=O)c1cncc(-c2cncnc2)c1 ZINC000091366321 181308735 /nfs/dbraw/zinc/30/87/35/181308735.db2.gz OJMZSONUQWESMK-UHFFFAOYSA-N 0 0 200.201 0.638 10 0 BCAERN NC(=S)CC(=O)NCc1ccncc1 ZINC000020433273 181315156 /nfs/dbraw/zinc/31/51/56/181315156.db2.gz LPQCLKGYOPSXDY-UHFFFAOYSA-N 0 0 209.274 0.374 10 0 BCAERN NC(=O)c1ncn(C(=O)c2ccccc2)n1 ZINC000167025198 181313913 /nfs/dbraw/zinc/31/39/13/181313913.db2.gz GIQFJYNITCQFSZ-UHFFFAOYSA-N 0 0 216.200 0.066 10 0 BCAERN NC(=O)C1=NCN(Cc2ccccc2)C1=O ZINC000168106551 181314292 /nfs/dbraw/zinc/31/42/92/181314292.db2.gz MSIMMDQAZOVHJH-UHFFFAOYSA-N 0 0 217.228 0.736 10 0 BCAERN NC(=S)CC(=O)NC1CCC(O)CC1 ZINC000020433075 181314849 /nfs/dbraw/zinc/31/48/49/181314849.db2.gz DFXHAMXQUGIZJL-UHFFFAOYSA-N 0 0 216.306 0.082 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)C12CCC(CC1)C2 ZINC000629236709 360963500 /nfs/dbraw/zinc/96/35/00/360963500.db2.gz MDHMVBIVJQRREO-ZUXSNHBTSA-N 0 0 239.315 0.833 10 0 BCAERN COC1(CC(=O)N[C@H]2CCOC[C@@H]2O)CCC1 ZINC000629234244 360964735 /nfs/dbraw/zinc/96/47/35/360964735.db2.gz BRRHUJMNVDVOJT-UWVGGRQHSA-N 0 0 243.303 0.212 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CCCS1 ZINC000629234723 360964881 /nfs/dbraw/zinc/96/48/81/360964881.db2.gz HBPUJDHZQKJMJA-HRDYMLBCSA-N 0 0 231.317 0.148 10 0 BCAERN CO[C@H](C(=O)N[C@H]1CCOC[C@H]1O)C1CCC1 ZINC000629237242 360965334 /nfs/dbraw/zinc/96/53/34/360965334.db2.gz JKYMFKXHKUVFNB-AXFHLTTASA-N 0 0 243.303 0.068 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1ccncc1F ZINC000629237410 360965624 /nfs/dbraw/zinc/96/56/24/360965624.db2.gz QUDHFWHLXHQYGO-ZJUUUORDSA-N 0 0 240.234 0.100 10 0 BCAERN CC1(CC(=O)N[C@H]2CCOC[C@H]2O)CC1 ZINC000629238642 360966431 /nfs/dbraw/zinc/96/64/31/360966431.db2.gz RXHWSSUGLFUGIV-DTWKUNHWSA-N 0 0 213.277 0.443 10 0 BCAERN CC(C)C[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629244196 360967604 /nfs/dbraw/zinc/96/76/04/360967604.db2.gz IGCSXMXWTBUDNE-KKOKHZNYSA-N 0 0 241.331 0.935 10 0 BCAERN Cc1cocc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629240907 360968244 /nfs/dbraw/zinc/96/82/44/360968244.db2.gz SEGLWHXFCJTFSN-UWVGGRQHSA-N 0 0 225.244 0.468 10 0 BCAERN CC(C)(C(=O)N[C@@H]1CCOC[C@@H]1O)C(F)F ZINC000629241469 360968266 /nfs/dbraw/zinc/96/82/66/360968266.db2.gz LUYYOOIYAIUZCR-RQJHMYQMSA-N 0 0 237.246 0.544 10 0 BCAERN CC[C@@H]1C[C@H]1C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000629242539 360968880 /nfs/dbraw/zinc/96/88/80/360968880.db2.gz DDXXYBDOUNRGPG-KYXWUPHJSA-N 0 0 213.277 0.299 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@@H]1CC[C@@H]2C[C@@H]2C1 ZINC000629248102 360971924 /nfs/dbraw/zinc/97/19/24/360971924.db2.gz XXMCEJYQCUFKNG-OOCWMUITSA-N 0 0 239.315 0.689 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N[C@@H]1CCOC[C@@H]1O ZINC000629248384 360971940 /nfs/dbraw/zinc/97/19/40/360971940.db2.gz ZUWKCAMMYBMSMJ-IIRVCBMXSA-N 0 0 239.315 0.689 10 0 BCAERN CO[C@@]1(C(=O)N(C)C[C@H]2C[C@@H](O)C2)CCOC1 ZINC000629255706 360974839 /nfs/dbraw/zinc/97/48/39/360974839.db2.gz VCEDXMZYTOABGT-UMNHJUIQSA-N 0 0 243.303 0.021 10 0 BCAERN O=C(Cc1cccs1)N[C@H]1CCOC[C@@H]1O ZINC000629217002 360953607 /nfs/dbraw/zinc/95/36/07/360953607.db2.gz RYIDIUBKHAVEGT-UWVGGRQHSA-N 0 0 241.312 0.557 10 0 BCAERN O=C(Cc1cccs1)N[C@@H]1CCOC[C@@H]1O ZINC000629217004 360954242 /nfs/dbraw/zinc/95/42/42/360954242.db2.gz RYIDIUBKHAVEGT-ZJUUUORDSA-N 0 0 241.312 0.557 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1ccco1 ZINC000629217197 360954816 /nfs/dbraw/zinc/95/48/16/360954816.db2.gz ZCKKFCLVYPTAOW-JGVFFNPUSA-N 0 0 211.217 0.159 10 0 BCAERN CC(C)CCC(=O)N[C@H]1CCOC[C@H]1O ZINC000629219721 360955811 /nfs/dbraw/zinc/95/58/11/360955811.db2.gz HEAVAQSRODVFNC-VHSXEESVSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(CC1CCCC1)N[C@@H]1CCOC[C@@H]1O ZINC000629218782 360956515 /nfs/dbraw/zinc/95/65/15/360956515.db2.gz URFLFBMDCKZJKK-MNOVXSKESA-N 0 0 227.304 0.833 10 0 BCAERN Cc1ccoc1C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629225514 360958312 /nfs/dbraw/zinc/95/83/12/360958312.db2.gz FUHVLDDYQHPXKX-IUCAKERBSA-N 0 0 225.244 0.468 10 0 BCAERN Cc1ccoc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629225513 360958660 /nfs/dbraw/zinc/95/86/60/360958660.db2.gz FUHVLDDYQHPXKX-DTWKUNHWSA-N 0 0 225.244 0.468 10 0 BCAERN Cc1ncc(C(=O)N[C@H]2CCOC[C@H]2O)s1 ZINC000629230904 360960289 /nfs/dbraw/zinc/96/02/89/360960289.db2.gz LYFIXKJORGGFGA-JGVFFNPUSA-N 0 0 242.300 0.331 10 0 BCAERN CC1(C(=O)N[C@H]2CCOC[C@H]2O)CCCC1 ZINC000629230300 360960407 /nfs/dbraw/zinc/96/04/07/360960407.db2.gz AYMAVHHMTNMEEH-VHSXEESVSA-N 0 0 227.304 0.833 10 0 BCAERN CCC[C@H](C)C(=O)N[C@H]1CCOC[C@@H]1O ZINC000629231825 360961223 /nfs/dbraw/zinc/96/12/23/360961223.db2.gz FCPWDZCNRZYEFC-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN Cc1cncc(C(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000629234996 360962533 /nfs/dbraw/zinc/96/25/33/360962533.db2.gz IFXJDXUXCWXHEX-QWRGUYRKSA-N 0 0 236.271 0.270 10 0 BCAERN Cc1cnccc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629235161 360962706 /nfs/dbraw/zinc/96/27/06/360962706.db2.gz GSSFTPSBPBAPKA-WDEREUQCSA-N 0 0 236.271 0.270 10 0 BCAERN CC1(C(=O)N[C@H]2CCOC[C@@H]2O)CCC1 ZINC000629235347 360963327 /nfs/dbraw/zinc/96/33/27/360963327.db2.gz OGQVZJPXUQGZPQ-IUCAKERBSA-N 0 0 213.277 0.443 10 0 BCAERN NC(=S)c1ccccc1OCCn1cncn1 ZINC000037144736 181321238 /nfs/dbraw/zinc/32/12/38/181321238.db2.gz UAWKGTTVONMTIS-UHFFFAOYSA-N 0 0 248.311 0.991 10 0 BCAERN NC(=S)c1nccnc1NC[C@@H]1CCCO1 ZINC000054396995 181323227 /nfs/dbraw/zinc/32/32/27/181323227.db2.gz WPYQAJZITQPMCG-ZETCQYMHSA-N 0 0 238.316 0.702 10 0 BCAERN COCc1noc([C@@H](C)N[C@@H](C)COC)n1 ZINC000309668534 491154223 /nfs/dbraw/zinc/15/42/23/491154223.db2.gz VCSXHNVJFXRLCH-JGVFFNPUSA-N 0 0 229.280 0.902 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)c1cn[nH]c1 ZINC000037998337 361095730 /nfs/dbraw/zinc/09/57/30/361095730.db2.gz VNWBQZKAQNHVPQ-VIFPVBQESA-N 0 0 209.249 0.709 10 0 BCAERN Cc1cc(C[C@@H]([NH3+])C(=O)[O-])cc(Cl)n1 ZINC000238492277 361128841 /nfs/dbraw/zinc/12/88/41/361128841.db2.gz ADFICBKFECCXFD-SSDOTTSWSA-N 0 0 214.652 0.998 10 0 BCAERN NS(=O)(=O)c1ccc(C(F)F)cn1 ZINC000238624462 361167485 /nfs/dbraw/zinc/16/74/85/361167485.db2.gz UZSJEPCFKFCQPH-UHFFFAOYSA-N 0 0 208.189 0.667 10 0 BCAERN COc1cncc(N2CCC(=O)CC2)n1 ZINC000138850133 361175125 /nfs/dbraw/zinc/17/51/25/361175125.db2.gz RGPOUZYNZONLKF-UHFFFAOYSA-N 0 0 207.233 0.655 10 0 BCAERN O=C([O-])c1cccc([C@@H]2C[NH2+]CCN2)c1 ZINC000238664901 361175394 /nfs/dbraw/zinc/17/53/94/361175394.db2.gz VRBZNVCYWGJQNE-JTQLQIEISA-N 0 0 206.245 0.619 10 0 BCAERN NC(=O)c1cc(N)ncc1Br ZINC000238614268 361165735 /nfs/dbraw/zinc/16/57/35/361165735.db2.gz JBCRBJDIWNJXQK-UHFFFAOYSA-N 0 0 216.038 0.525 10 0 BCAERN [NH3+]C1(C(=O)N[C@H](C(=O)[O-])C2CC2)CCCC1 ZINC000054523883 181327165 /nfs/dbraw/zinc/32/71/65/181327165.db2.gz UUJSXZOEYYACJY-QMMMGPOBSA-N 0 0 226.276 0.237 10 0 BCAERN CC[C@@H]1SC(N[C@@H](C)C(N)=O)=N[C@@H]1C ZINC000306626240 361292573 /nfs/dbraw/zinc/29/25/73/361292573.db2.gz HPAMXFFUQGMEMW-VQVTYTSYSA-N 0 0 215.322 0.720 10 0 BCAERN C[C@H]1CCN(C(=O)[C@@H]2CCCO2)[C@@H](C(N)=O)C1 ZINC000188453367 219895075 /nfs/dbraw/zinc/89/50/75/219895075.db2.gz KOTMJANXABYTLN-AEJSXWLSSA-N 0 0 240.303 0.278 10 0 BCAERN O=C1CN(CCc2cccs2)C(=O)N1 ZINC000070064632 361392882 /nfs/dbraw/zinc/39/28/82/361392882.db2.gz FMMFONFGEXMDEO-UHFFFAOYSA-N 0 0 210.258 0.842 10 0 BCAERN C[C@@H]1C[C@@H](NS(=O)(=O)N(C)C)[C@@H]1C ZINC000306635587 361379861 /nfs/dbraw/zinc/37/98/61/361379861.db2.gz LIHOJQJVEMADGO-BWZBUEFSSA-N 0 0 206.311 0.427 10 0 BCAERN CCN1CCN(S(=O)(=O)C(C)C)CC1 ZINC000070227774 361486338 /nfs/dbraw/zinc/48/63/38/361486338.db2.gz UWMYXZBXCGDDHS-UHFFFAOYSA-N 0 0 220.338 0.362 10 0 BCAERN CC(C)S(=O)(=O)N1CCO[C@@H](C)C1 ZINC000070227887 361487186 /nfs/dbraw/zinc/48/71/86/361487186.db2.gz NFWSHHNAMACDKP-QMMMGPOBSA-N 0 0 207.295 0.445 10 0 BCAERN CC[C@@H]1CN(S(=O)(=O)C(C)C)CCO1 ZINC000070227907 361487748 /nfs/dbraw/zinc/48/77/48/361487748.db2.gz PFSZOYHKJLTHOL-SECBINFHSA-N 0 0 221.322 0.835 10 0 BCAERN NC(=O)C1CCN(C(=O)C(F)(F)F)CC1 ZINC000070267080 361500052 /nfs/dbraw/zinc/50/00/52/361500052.db2.gz UGXWOBFTSVYDJL-UHFFFAOYSA-N 0 0 224.182 0.273 10 0 BCAERN CONS(=O)(=O)c1cc(C)ccc1F ZINC000070268397 361500997 /nfs/dbraw/zinc/50/09/97/361500997.db2.gz LPKHWYHXRRYFQJ-UHFFFAOYSA-N 0 0 219.237 0.974 10 0 BCAERN CO[C@H]1CCC[C@@H]([NH+]2CC(C(=O)[O-])C2)C1 ZINC000070569820 361564457 /nfs/dbraw/zinc/56/44/57/361564457.db2.gz RLBYJTSKKYBLJW-ZJUUUORDSA-N 0 0 213.277 0.960 10 0 BCAERN NC(=S)c1cnc(NCC2CC2)cn1 ZINC000070582102 361571228 /nfs/dbraw/zinc/57/12/28/361571228.db2.gz URLPCNHFLSGQPG-UHFFFAOYSA-N 0 0 208.290 0.933 10 0 BCAERN N=C1N[C@H](c2ccccc2)N=C2SCC(=O)N21 ZINC000072416216 181339024 /nfs/dbraw/zinc/33/90/24/181339024.db2.gz QXMYSWNVUBNELG-VIFPVBQESA-N 0 0 246.295 0.945 10 0 BCAERN Nc1nc2nc[nH]c2c(C(F)(F)F)n1 ZINC000005838529 181339455 /nfs/dbraw/zinc/33/94/55/181339455.db2.gz IVOIAUFQMXIKHL-REOHCLBHSA-N 0 0 203.127 0.127 10 0 BCAERN [NH3+]C1CCC(NC(=O)/C=C/C(=O)[O-])CC1 ZINC000051694328 181341270 /nfs/dbraw/zinc/34/12/70/181341270.db2.gz RAHSXRJUBIHSSA-AATRIKPKSA-N 0 0 212.249 0.013 10 0 BCAERN [NH3+]C1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC000051694399 181341478 /nfs/dbraw/zinc/34/14/78/181341478.db2.gz FMLNDYIYUSAHFI-GEPGNKONSA-N 0 0 226.276 0.093 10 0 BCAERN [NH3+]C1CCN(c2ccc(C(=O)[O-])o2)CC1 ZINC000050908712 181344645 /nfs/dbraw/zinc/34/46/45/181344645.db2.gz QWSHYZNBVVTWIJ-UHFFFAOYSA-N 0 0 210.233 0.905 10 0 BCAERN O=C1CC[C@H](CNc2nsnc2Cl)N1 ZINC000070681424 361713985 /nfs/dbraw/zinc/71/39/85/361713985.db2.gz YNLSEYFPBFAKLC-SCSAIBSYSA-N 0 0 232.696 0.882 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000614455718 363821708 /nfs/dbraw/zinc/82/17/08/363821708.db2.gz NLVNGIPUENZBHV-DAWVFNFOSA-N 0 0 236.315 0.816 10 0 BCAERN [NH3+]CC(=O)N1CCc2sccc2[C@@H]1C(=O)[O-] ZINC000044592579 181350045 /nfs/dbraw/zinc/35/00/45/181350045.db2.gz MDMXOLQHMKZKKZ-SECBINFHSA-N 0 0 240.284 0.217 10 0 BCAERN [NH3+]CC(=O)N1CC[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000095077481 181350202 /nfs/dbraw/zinc/35/02/02/181350202.db2.gz RETHAGHRCDEQKV-LDYMZIIASA-N 0 0 226.276 0.049 10 0 BCAERN Cn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O ZINC000037486352 363890151 /nfs/dbraw/zinc/89/01/51/363890151.db2.gz AVLHUERSENISNJ-UHFFFAOYSA-N 0 0 246.270 0.268 10 0 BCAERN C[C@H]1CC(CS(N)(=O)=O)C[C@H](C)O1 ZINC000724421733 541321318 /nfs/dbraw/zinc/32/13/18/541321318.db2.gz WJSFDVOXWYBERL-BQBZGAKWSA-N 0 0 207.295 0.479 10 0 BCAERN CC(C)(C)c1coc(CS(N)(=O)=O)n1 ZINC000724429458 541321320 /nfs/dbraw/zinc/32/13/20/541321320.db2.gz IBJKJPNRXPEIPR-UHFFFAOYSA-N 0 0 218.278 0.761 10 0 BCAERN CCCc1nccn1C[C@@H]([NH2+]C)C(=O)[O-] ZINC000069964641 541307901 /nfs/dbraw/zinc/30/79/01/541307901.db2.gz DPZVKRNZEPVMJK-MRVPVSSYSA-N 0 0 211.265 0.508 10 0 BCAERN COC(=O)c1nnn2c1NC[C@@H]1CCC[C@H]12 ZINC000234564953 541311529 /nfs/dbraw/zinc/31/15/29/541311529.db2.gz GKLJFQCLANDMIT-NKWVEPMBSA-N 0 0 222.248 0.831 10 0 BCAERN C[C@@H]1CN(CC(F)(F)CN)C[C@@H](C)O1 ZINC000306388984 541313053 /nfs/dbraw/zinc/31/30/53/541313053.db2.gz POTNTOAGDPMKPJ-HTQZYQBOSA-N 0 0 208.252 0.690 10 0 BCAERN Cc1conc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000630354718 364077809 /nfs/dbraw/zinc/07/78/09/364077809.db2.gz DAYCFTBYUAIRHP-YUMQZZPRSA-N 0 0 237.259 0.380 10 0 BCAERN COC(=O)[C@H](CC(C)=O)C(=O)C(C)C ZINC000725248307 541330392 /nfs/dbraw/zinc/33/03/92/541330392.db2.gz QSVNESFMIILERC-MRVPVSSYSA-N 0 0 200.234 0.980 10 0 BCAERN CCCn1nc(C(=O)OC)c(COC)c1N ZINC000725254585 541331700 /nfs/dbraw/zinc/33/17/00/541331700.db2.gz ADQZHYLLANHRQQ-UHFFFAOYSA-N 0 0 227.264 0.808 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)C(=O)NCC1CC1 ZINC000630400154 364128187 /nfs/dbraw/zinc/12/81/87/364128187.db2.gz BTEBTEIKBYIWML-LLVKDONJSA-N 0 0 241.335 0.368 10 0 BCAERN CC1(C)OC[C@@H]([C@H](O)CNC(=O)C2CCC2)O1 ZINC000725269046 541338125 /nfs/dbraw/zinc/33/81/25/541338125.db2.gz JIPQTPMTSJTMQQ-ZJUUUORDSA-N 0 0 243.303 0.415 10 0 BCAERN CC(C)CC(=O)NC[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000725268925 541338560 /nfs/dbraw/zinc/33/85/60/541338560.db2.gz GPHMNCAQCAQGQF-UWVGGRQHSA-N 0 0 245.319 0.661 10 0 BCAERN CC1(C(=O)NC[C@@H](O)[C@@H]2COC(C)(C)O2)CC1 ZINC000725268964 541338689 /nfs/dbraw/zinc/33/86/89/541338689.db2.gz IRQCYGMCPJOVGY-BDAKNGLRSA-N 0 0 243.303 0.415 10 0 BCAERN OCC(CO)c1cncc(Br)c1 ZINC000116368808 370764868 /nfs/dbraw/zinc/76/48/68/370764868.db2.gz GWOGZKJDLSHMIK-UHFFFAOYSA-N 0 0 232.077 0.912 10 0 BCAERN CCc1nc(=NCCOCC[NH2+]C)s[n-]1 ZINC000630527680 364214770 /nfs/dbraw/zinc/21/47/70/364214770.db2.gz RBNWSKZRBMSVEE-UHFFFAOYSA-N 0 0 230.337 0.170 10 0 BCAERN CC[C@H](NC(=O)[C@@H](OC)C1CCC1)C(N)=O ZINC000615106898 364496649 /nfs/dbraw/zinc/49/66/49/364496649.db2.gz CCPNRJXDALJNCA-IUCAKERBSA-N 0 0 228.292 0.182 10 0 BCAERN [NH3+]CCC(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000040481771 181366882 /nfs/dbraw/zinc/36/68/82/181366882.db2.gz NLWRHJIYDIGMDS-UHFFFAOYSA-N 0 0 228.292 0.629 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)C1CSC1 ZINC000630764679 364542385 /nfs/dbraw/zinc/54/23/85/364542385.db2.gz ZHWLFXNXTBJPMJ-BDAKNGLRSA-N 0 0 215.318 0.769 10 0 BCAERN O=C(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 ZINC000130695733 364584552 /nfs/dbraw/zinc/58/45/52/364584552.db2.gz VRKNKJJTVQICGB-MRVPVSSYSA-N 0 0 228.269 0.826 10 0 BCAERN CC1(C)[C@@H]2CN(C(=O)[C@@H]3CNC(=O)C3)C[C@@H]21 ZINC000246854529 364613080 /nfs/dbraw/zinc/61/30/80/364613080.db2.gz VDCPZDMNFGIENB-XHNCKOQMSA-N 0 0 222.288 0.237 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)[C@H]1C[C@H](C)CC[NH2+]1 ZINC000167435665 364793199 /nfs/dbraw/zinc/79/31/99/364793199.db2.gz XRQHSXUKWBQVCT-HRDYMLBCSA-N 0 0 228.292 0.306 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@@H]1CCCOC1 ZINC000171457245 364858941 /nfs/dbraw/zinc/85/89/41/364858941.db2.gz BXEAZCHXBKNYAB-ZJUUUORDSA-N 0 0 215.293 0.812 10 0 BCAERN C[C@H]1CC[C@H](O)CN1Cc1csnn1 ZINC000306967889 541407349 /nfs/dbraw/zinc/40/73/49/541407349.db2.gz NSXQFCZPSYTABN-CBAPKCEASA-N 0 0 213.306 0.883 10 0 BCAERN [NH3+]CCCCNC(=O)c1ccccc1C(=O)[O-] ZINC000037796933 181377921 /nfs/dbraw/zinc/37/79/21/181377921.db2.gz RSIWDHJILYGSSM-UHFFFAOYSA-N 0 0 236.271 0.854 10 0 BCAERN C[C@@H]1CC[C@H](Cn2cc(N)ccc2=O)O1 ZINC000232000449 541438928 /nfs/dbraw/zinc/43/89/28/541438928.db2.gz KMESIAHNQJXDIF-PSASIEDQSA-N 0 0 208.261 0.998 10 0 BCAERN COC(=O)c1ccc2c(CO)ncn2c1 ZINC000669377162 541436553 /nfs/dbraw/zinc/43/65/53/541436553.db2.gz HZFFKJNPHSPDLB-UHFFFAOYSA-N 0 0 206.201 0.613 10 0 BCAERN COCC1(COC)O[C@]1(Cl)C(=O)OC ZINC000669383962 541437725 /nfs/dbraw/zinc/43/77/25/541437725.db2.gz YUAGDQQHMZFHJV-MRVPVSSYSA-N 0 0 224.640 0.156 10 0 BCAERN C[C@@H](CN1CCOC[C@H]1C(N)=O)c1ccccc1 ZINC000245720588 541445109 /nfs/dbraw/zinc/44/51/09/541445109.db2.gz DHSLPCKCALZZOG-AAEUAGOBSA-N 0 0 248.326 0.976 10 0 BCAERN [NH3+]CCNC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000042420532 181394084 /nfs/dbraw/zinc/39/40/84/181394084.db2.gz WFUDWSHTTNYGER-UHFFFAOYSA-N 0 0 223.232 0.465 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)N1CCOC(C)(C)C1 ZINC000171374333 365195105 /nfs/dbraw/zinc/19/51/05/365195105.db2.gz MMIKNSMHOOEORD-RKDXNWHRSA-N 0 0 241.287 0.433 10 0 BCAERN O=C1CNCCN1C1CCSCC1 ZINC000116586426 370807167 /nfs/dbraw/zinc/80/71/67/370807167.db2.gz GGMXHDXMSZSIOQ-UHFFFAOYSA-N 0 0 200.307 0.314 10 0 BCAERN CC[C@H]1CN(C(=O)[C@H](C)COC)CCO1 ZINC000171526465 365209636 /nfs/dbraw/zinc/20/96/36/365209636.db2.gz VZGHLPKCTKYXLV-ZJUUUORDSA-N 0 0 215.293 0.906 10 0 BCAERN COC[C@@H](C)CNC(=O)[C@@H](C)COC ZINC000171533631 365213040 /nfs/dbraw/zinc/21/30/40/365213040.db2.gz NCPKMACEAGONCM-IUCAKERBSA-N 0 0 203.282 0.668 10 0 BCAERN C[C@@H](NC(=O)NCCC(N)=O)C(C)(C)C ZINC000171928172 365256926 /nfs/dbraw/zinc/25/69/26/365256926.db2.gz LNVUNMWEUHVRLK-SSDOTTSWSA-N 0 0 215.297 0.596 10 0 BCAERN Cc1cnc(CNC(=O)[C@H]2CNC(=O)C2)s1 ZINC000172713665 365374675 /nfs/dbraw/zinc/37/46/75/365374675.db2.gz ONJAHZVTSUMGIQ-SSDOTTSWSA-N 0 0 239.300 0.204 10 0 BCAERN CCC(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000174348606 365482946 /nfs/dbraw/zinc/48/29/46/365482946.db2.gz QZOKHYSZAYXXEY-NXEZZACHSA-N 0 0 214.309 0.310 10 0 BCAERN C[C@@H]1C[C@@H](O)CN1c1ccc(C=O)nc1 ZINC000675064706 541466565 /nfs/dbraw/zinc/46/65/65/541466565.db2.gz PZYKEYKVKUYLAU-LDYMZIIASA-N 0 0 206.245 0.854 10 0 BCAERN CN(c1ccc(C=O)s1)[C@H]1COC[C@H]1O ZINC000675064837 541466898 /nfs/dbraw/zinc/46/68/98/541466898.db2.gz VBQYTWWRGHBIRQ-DTWKUNHWSA-N 0 0 227.285 0.757 10 0 BCAERN CCOC(=O)c1noc(-c2cncnc2)n1 ZINC000229816640 541499398 /nfs/dbraw/zinc/49/93/98/541499398.db2.gz ZIVGRRDUGHOCSF-UHFFFAOYSA-N 0 0 220.188 0.703 10 0 BCAERN CCOC(=O)[C@H](C)n1cccc(N)c1=O ZINC000142781278 541504539 /nfs/dbraw/zinc/50/45/39/541504539.db2.gz IAGBBDWFXXAIEL-ZETCQYMHSA-N 0 0 210.233 0.555 10 0 BCAERN CCOCCC(=O)C1=C(O)C(C)(C)OC1 ZINC000328267335 541504556 /nfs/dbraw/zinc/50/45/56/541504556.db2.gz UQUIAIARKBEWGI-MRVPVSSYSA-N 0 0 214.261 0.976 10 0 BCAERN CC(C)[C@@H]1CCNc2c(C(N)=O)cnn21 ZINC000232689848 541505321 /nfs/dbraw/zinc/50/53/21/541505321.db2.gz OULOAZDZQXMFLB-QMMMGPOBSA-N 0 0 208.265 0.995 10 0 BCAERN COC(=O)[C@H]1Cc2ccc3c(c2O1)OCO3 ZINC000685952028 541497329 /nfs/dbraw/zinc/49/73/29/541497329.db2.gz POTZEVGHBGKUTK-MRVPVSSYSA-N 0 0 222.196 0.892 10 0 BCAERN CC[C@]([NH3+])(CCCn1cncn1)C(=O)[O-] ZINC000234174792 541511609 /nfs/dbraw/zinc/51/16/09/541511609.db2.gz FYRJYJMRCOEUCD-VIFPVBQESA-N 0 0 212.253 0.250 10 0 BCAERN CCOC(=O)[C@H]1CNc2c(N)cnn2[C@H]1C ZINC000233691711 541509180 /nfs/dbraw/zinc/50/91/80/541509180.db2.gz HDVUQTQZUSHKGT-BQBZGAKWSA-N 0 0 224.264 0.631 10 0 BCAERN CC[C@@H]1[C@H](C)CNc2nc(C(N)=O)nn21 ZINC000233930784 541509530 /nfs/dbraw/zinc/50/95/30/541509530.db2.gz RUYLPJQBUDNVNO-PHDIDXHHSA-N 0 0 209.253 0.390 10 0 BCAERN CCOC(=O)[C@H]1CNc2nc(N)nn2[C@H]1C ZINC000233693560 541509991 /nfs/dbraw/zinc/50/99/91/541509991.db2.gz YWEUCEXQOKIRLH-WDSKDSINSA-N 0 0 225.252 0.026 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CSC(C)C)C1 ZINC000381637380 367441833 /nfs/dbraw/zinc/44/18/33/367441833.db2.gz OMAHUASPSXYMEJ-VHSXEESVSA-N 0 0 247.360 0.736 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@@H]1CCC[C@H]1C ZINC000382533427 367534306 /nfs/dbraw/zinc/53/43/06/367534306.db2.gz AYVTYUYJSMVKDP-CKYFFXLPSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000382580360 367543213 /nfs/dbraw/zinc/54/32/13/367543213.db2.gz VMUKWUDBGNZYNA-IQJOONFLSA-N 0 0 231.292 0.068 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000382580357 367543907 /nfs/dbraw/zinc/54/39/07/367543907.db2.gz VMUKWUDBGNZYNA-ATZCPNFKSA-N 0 0 231.292 0.068 10 0 BCAERN COC(=O)CCC[N@@H+]1CCC[C@H](O)[C@H]1C ZINC000384767182 367728406 /nfs/dbraw/zinc/72/84/06/367728406.db2.gz REICRRRWQYTYCZ-ZJUUUORDSA-N 0 0 215.293 0.785 10 0 BCAERN Nc1cccnc1C(=O)N1CC(n2cccn2)C1 ZINC000630907293 367763038 /nfs/dbraw/zinc/76/30/38/367763038.db2.gz DTYWCKIJRKPTFH-UHFFFAOYSA-N 0 0 243.270 0.557 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)[C@H]1CCCO1 ZINC000384952194 367764271 /nfs/dbraw/zinc/76/42/71/367764271.db2.gz GHYBQSIRSQWVTK-LPEHRKFASA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)c1cscn1 ZINC000617828661 367767325 /nfs/dbraw/zinc/76/73/25/367767325.db2.gz RMQXMDZBSLMOKL-RNFRBKRXSA-N 0 0 239.300 0.456 10 0 BCAERN C[C@H]1[C@H](O)CCCN1C(=O)Cn1ccnc1 ZINC000385036023 367777149 /nfs/dbraw/zinc/77/71/49/367777149.db2.gz QOQJXLNJVFAKGU-VHSXEESVSA-N 0 0 223.276 0.255 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)Cn1ccnc1 ZINC000385036022 367777361 /nfs/dbraw/zinc/77/73/61/367777361.db2.gz QOQJXLNJVFAKGU-UWVGGRQHSA-N 0 0 223.276 0.255 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)c1ncccc1N ZINC000399320871 368158667 /nfs/dbraw/zinc/15/86/67/368158667.db2.gz IKNWEMJWZMJEFA-IUCAKERBSA-N 0 0 235.287 0.649 10 0 BCAERN CO[C@@H]1[C@H](O)C[C@H]1OC1CCOCC1 ZINC000252864508 368161377 /nfs/dbraw/zinc/16/13/77/368161377.db2.gz PXYNRYINHAAJQM-OPRDCNLKSA-N 0 0 202.250 0.330 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](O)[C@H]2C1 ZINC000252850395 368163365 /nfs/dbraw/zinc/16/33/65/368163365.db2.gz FHPIOAGYOCKQFE-KATARQTJSA-N 0 0 213.277 0.552 10 0 BCAERN O[C@@H]1CC[C@H]2CN(c3ncns3)C[C@H]12 ZINC000252894669 368164066 /nfs/dbraw/zinc/16/40/66/368164066.db2.gz ZJSRHDSTYDATBR-BIIVOSGPSA-N 0 0 211.290 0.745 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)[nH]n1 ZINC000615694594 368208402 /nfs/dbraw/zinc/20/84/02/368208402.db2.gz NBMPONKQGDYDFZ-RKDXNWHRSA-N 0 0 223.276 0.751 10 0 BCAERN C[C@@H]1CN(c2ccnc3ncnn32)C[C@H](C)O1 ZINC000115881381 368342879 /nfs/dbraw/zinc/34/28/79/368342879.db2.gz DWUIHORIDDSXNV-DTORHVGOSA-N 0 0 233.275 0.738 10 0 BCAERN COC(=O)Cn1nnc(-c2cccc(O)c2)n1 ZINC000147711139 368351321 /nfs/dbraw/zinc/35/13/21/368351321.db2.gz PHOKOCSTFFPSBN-UHFFFAOYSA-N 0 0 234.215 0.219 10 0 BCAERN NCc1ncc(S(=O)(=O)c2ccccc2)cn1 ZINC000222431188 368361051 /nfs/dbraw/zinc/36/10/51/368361051.db2.gz OYVIPOCLZIUIAA-UHFFFAOYSA-N 0 0 249.295 0.768 10 0 BCAERN COc1nc(S(C)(=O)=O)ccc1N ZINC000223699093 368364923 /nfs/dbraw/zinc/36/49/23/368364923.db2.gz BLQNQIDOIMGCHU-UHFFFAOYSA-N 0 0 202.235 0.076 10 0 BCAERN NNC(=O)COc1cccnc1Cl ZINC000224212241 368366284 /nfs/dbraw/zinc/36/62/84/368366284.db2.gz GENFVOLNCYZLBC-UHFFFAOYSA-N 0 0 201.613 0.104 10 0 BCAERN Nc1cccc(OCCN2CCOCC2)n1 ZINC000224263371 368366372 /nfs/dbraw/zinc/36/63/72/368366372.db2.gz MVEPQUSSUOYQDG-UHFFFAOYSA-N 0 0 223.276 0.375 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@@H]1CCN(C)C(=O)C1 ZINC000046254416 368439464 /nfs/dbraw/zinc/43/94/64/368439464.db2.gz SMDBBFXHOZMFLI-VHSXEESVSA-N 0 0 240.303 0.102 10 0 BCAERN CCOC(=O)c1c(C)[nH]nc1N1CCOCC1 ZINC000000595788 368573464 /nfs/dbraw/zinc/57/34/64/368573464.db2.gz VZTATCOBQJBEPG-UHFFFAOYSA-N 0 0 239.275 0.731 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C(C)(C)C ZINC000112250434 368869533 /nfs/dbraw/zinc/86/95/33/368869533.db2.gz WHOBDHGXGJHPEG-SFYZADRCSA-N 0 0 212.293 0.673 10 0 BCAERN CC(C)n1cc(NC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000112333082 368870930 /nfs/dbraw/zinc/87/09/30/368870930.db2.gz GNPFWGWVGZYTIL-MRVPVSSYSA-N 0 0 236.275 0.539 10 0 BCAERN CC(C)n1cc(NC(=O)[C@H]2COCCN2)cn1 ZINC000088372311 368910833 /nfs/dbraw/zinc/91/08/33/368910833.db2.gz YQWCQYLVAQMPSB-SNVBAGLBSA-N 0 0 238.291 0.391 10 0 BCAERN CS(=O)(=O)c1ccccc1CCO ZINC000084283482 368851548 /nfs/dbraw/zinc/85/15/48/368851548.db2.gz VCOLNGFRUPVZEW-UHFFFAOYSA-N 0 0 200.259 0.625 10 0 BCAERN CCOC(=O)N1CCc2nccnc2C1 ZINC000115039445 368970743 /nfs/dbraw/zinc/97/07/43/368970743.db2.gz DWBGAEYDJDBPFQ-UHFFFAOYSA-N 0 0 207.233 0.991 10 0 BCAERN CC(=O)OCCNc1ccc(C(N)=O)cc1 ZINC000115147185 368976306 /nfs/dbraw/zinc/97/63/06/368976306.db2.gz LRUQCPNCQWJMGJ-UHFFFAOYSA-N 0 0 222.244 0.761 10 0 BCAERN CCO[C@]1(C(=O)NCC2CSC2)CCOC1 ZINC000616070189 368934964 /nfs/dbraw/zinc/93/49/64/368934964.db2.gz IOXYUZLZTDEHKS-LLVKDONJSA-N 0 0 245.344 0.661 10 0 BCAERN C[NH2+]CC(=O)Nc1ccnc(Cl)n1 ZINC000161425637 368984520 /nfs/dbraw/zinc/98/45/20/368984520.db2.gz FVAZVXGZBVZGEX-UHFFFAOYSA-N 0 0 200.629 0.288 10 0 BCAERN O=Cc1ccc(OC[C@H](O)CO)c(Cl)c1 ZINC000114893612 368956749 /nfs/dbraw/zinc/95/67/49/368956749.db2.gz LGBCRCZEDRZSDA-MRVPVSSYSA-N 0 0 230.647 0.885 10 0 BCAERN COc1cc2c(cc1OC)C(=O)NCN2 ZINC000106489170 259535048 /nfs/dbraw/zinc/53/50/48/259535048.db2.gz KACJLKDZFAOPPI-UHFFFAOYSA-N 0 0 208.217 0.817 10 0 BCAERN CNc1nc(N)cc(Br)n1 ZINC000161445612 369090409 /nfs/dbraw/zinc/09/04/09/369090409.db2.gz YPKOWQHQGUAHIA-UHFFFAOYSA-N 0 0 203.043 0.863 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2c[nH]cn2)C1 ZINC000616611559 369101958 /nfs/dbraw/zinc/10/19/58/369101958.db2.gz GZENTMUBQBURCT-SSDOTTSWSA-N 0 0 215.278 0.159 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C[C@@H]1O ZINC000387740518 369220393 /nfs/dbraw/zinc/22/03/93/369220393.db2.gz XHOZWAMLKZRENU-NZFPMDFQSA-N 0 0 209.289 0.872 10 0 BCAERN CSCCC(=O)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404072296 369418918 /nfs/dbraw/zinc/41/89/18/369418918.db2.gz PLASDLQNKSXMQH-UWVGGRQHSA-N 0 0 244.360 0.329 10 0 BCAERN COCCN1Cc2cc(N)ccc2C1=O ZINC000230452795 369441583 /nfs/dbraw/zinc/44/15/83/369441583.db2.gz RXMAGKZNMHWDRZ-UHFFFAOYSA-N 0 0 206.245 0.871 10 0 BCAERN C[C@H](CNc1nccc(N)n1)[S@](C)=O ZINC000161672155 370960870 /nfs/dbraw/zinc/96/08/70/370960870.db2.gz XVZZBVCYROLHFC-RWBAJPLHSA-N 0 0 214.294 0.238 10 0 BCAERN O=C(NCC1=CCCC1)[C@H]1CNC(=O)C1 ZINC000620002712 369657067 /nfs/dbraw/zinc/65/70/67/369657067.db2.gz FEKHCGTZTUIWMC-SECBINFHSA-N 0 0 208.261 0.349 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)c1csnn1 ZINC000620228708 369778868 /nfs/dbraw/zinc/77/88/68/369778868.db2.gz JEULNWMMYOQMAF-NKWVEPMBSA-N 0 0 227.289 0.571 10 0 BCAERN O=C(CCn1cccn1)N[C@@H]1CCC[C@@H](O)C1 ZINC000620229018 369779479 /nfs/dbraw/zinc/77/94/79/369779479.db2.gz MVECQJCTWVSGBK-GHMZBOCLSA-N 0 0 237.303 0.693 10 0 BCAERN COCCc1cnc(C(=O)OC)c(N)n1 ZINC000205790011 370001934 /nfs/dbraw/zinc/00/19/34/370001934.db2.gz PVEGBCFBUMODKT-UHFFFAOYSA-N 0 0 211.221 0.034 10 0 BCAERN O=C(Cc1cccc(O)c1)NC1CC(CO)C1 ZINC000620882439 370038477 /nfs/dbraw/zinc/03/84/77/370038477.db2.gz OKJOZUJYYAFWBZ-UHFFFAOYSA-N 0 0 235.283 0.822 10 0 BCAERN CO[C@H](C)CCC(=O)NC1CC(CO)C1 ZINC000620882505 370038702 /nfs/dbraw/zinc/03/87/02/370038702.db2.gz QWEDZZZEXCUDIE-XNWIYYODSA-N 0 0 215.293 0.689 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1CCCCO1 ZINC000620883331 370040395 /nfs/dbraw/zinc/04/03/95/370040395.db2.gz USJFCWZLLINWGO-UDNWOFFPSA-N 0 0 213.277 0.443 10 0 BCAERN O=C(NC1CC(CO)C1)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000620884051 370041409 /nfs/dbraw/zinc/04/14/09/370041409.db2.gz WCJRBCUUGUMGEE-AUYFUSPOSA-N 0 0 209.289 0.920 10 0 BCAERN Cc1n[nH]cc1C(=O)NC1CC(CO)C1 ZINC000620887016 370042616 /nfs/dbraw/zinc/04/26/16/370042616.db2.gz NDSVNGLOKKKCHS-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN O=C(NC1CC(CO)C1)[C@@H]1Cc2ccccc2O1 ZINC000620887643 370044202 /nfs/dbraw/zinc/04/42/02/370044202.db2.gz HGASMIHGMLHIMX-OCTTZUBCSA-N 0 0 247.294 0.877 10 0 BCAERN O=C(NC1CC(CO)C1)c1ccc2c(c1)OCO2 ZINC000620890291 370045127 /nfs/dbraw/zinc/04/51/27/370045127.db2.gz FNCMVZCQTNSZQH-UHFFFAOYSA-N 0 0 249.266 0.916 10 0 BCAERN OC[C@@H](O)CSCc1csnn1 ZINC000308097591 370092285 /nfs/dbraw/zinc/09/22/85/370092285.db2.gz DTHNQZTYHNWERF-ZCFIWIBFSA-N 0 0 206.292 0.125 10 0 BCAERN Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@@H]1C[C@@H]1C ZINC000075524707 370141543 /nfs/dbraw/zinc/14/15/43/370141543.db2.gz YEXJZSPOJRBKHH-CAHLUQPWSA-N 0 0 247.254 0.963 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)CN1CCCCCC1=O ZINC000075529801 370143373 /nfs/dbraw/zinc/14/33/73/370143373.db2.gz KJJGSIIRUFJUBA-VHSXEESVSA-N 0 0 224.304 0.914 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCNC(=O)C(C)(C)C ZINC000075981055 370196005 /nfs/dbraw/zinc/19/60/05/370196005.db2.gz ABKXEKAPINPGRE-BDAKNGLRSA-N 0 0 241.335 0.856 10 0 BCAERN COC(=O)CCCNC(=O)N[C@H]1C[C@@H]1C ZINC000076051114 370207694 /nfs/dbraw/zinc/20/76/94/370207694.db2.gz CCPWRESDYRPOEC-YUMQZZPRSA-N 0 0 214.265 0.647 10 0 BCAERN COCc1nc(CN[C@@H](C)C(=O)OC)cs1 ZINC000309929466 370276229 /nfs/dbraw/zinc/27/62/29/370276229.db2.gz XFACBGVWJUPNPB-ZETCQYMHSA-N 0 0 244.316 0.941 10 0 BCAERN CCC(=O)N1CCc2nnc(NC)cc2C1 ZINC000309975375 370283762 /nfs/dbraw/zinc/28/37/62/370283762.db2.gz SHDCUIBXCHPFPJ-UHFFFAOYSA-N 0 0 220.276 0.813 10 0 BCAERN Cc1cnccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000113385744 370409178 /nfs/dbraw/zinc/40/91/78/370409178.db2.gz QGEMENIBLXCWCR-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN CCc1cnc(CN[C@@H]2CCC(=O)N[C@H]2C)o1 ZINC000568379295 326351024 /nfs/dbraw/zinc/35/10/24/326351024.db2.gz DDHYILRTLKDUJF-WCBMZHEXSA-N 0 0 237.303 0.994 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCC(O)(CO)CC1 ZINC000313601788 370597789 /nfs/dbraw/zinc/59/77/89/370597789.db2.gz LZVOYKOPRLCZCQ-MNOVXSKESA-N 0 0 241.331 0.768 10 0 BCAERN COC(=O)c1cn(Cc2noc(C3CC3)n2)nn1 ZINC000067098976 370629820 /nfs/dbraw/zinc/62/98/20/370629820.db2.gz JLMUNFAAGLIMRX-UHFFFAOYSA-N 0 0 249.230 0.373 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)CCCCO ZINC000092170677 371084942 /nfs/dbraw/zinc/08/49/42/371084942.db2.gz DAUACRYYKCJBDL-JTQLQIEISA-N 0 0 243.303 0.703 10 0 BCAERN CCS(=O)(=O)NC[C@@H]1CCn2ccnc2C1 ZINC000328629148 371132082 /nfs/dbraw/zinc/13/20/82/371132082.db2.gz OMIAIRZPOPZXLY-SECBINFHSA-N 0 0 243.332 0.385 10 0 BCAERN CCCNC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000123947311 371128958 /nfs/dbraw/zinc/12/89/58/371128958.db2.gz FOWOEQXBLZXYHV-SNVBAGLBSA-N 0 0 229.324 0.416 10 0 BCAERN CCN(C)C(=O)NC[C@@H]1CN(CC)CCO1 ZINC000123952957 371129869 /nfs/dbraw/zinc/12/98/69/371129869.db2.gz ZZPFNYWXWGOFDF-SNVBAGLBSA-N 0 0 229.324 0.368 10 0 BCAERN NNS(=O)(=O)c1cccc2c(N)cccc21 ZINC000040576853 181517953 /nfs/dbraw/zinc/51/79/53/181517953.db2.gz VAKVVVWUYQSWEJ-UHFFFAOYSA-N 0 0 237.284 0.574 10 0 BCAERN NS(=O)(=O)[C@H]1C=NC=C(F)[C@@H]1OC1CC1 ZINC000095734303 181528875 /nfs/dbraw/zinc/52/88/75/181528875.db2.gz NZJIVRMPLMHLNZ-YUMQZZPRSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)c1ccc(OC2CC2)cn1 ZINC000095720944 181532390 /nfs/dbraw/zinc/53/23/90/181532390.db2.gz PTQNCSBRZHPURH-UHFFFAOYSA-N 0 0 214.246 0.270 10 0 BCAERN [NH3+][C@H](C(=O)[O-])c1c[nH]c2ccccc2c1=O ZINC000031518617 181608198 /nfs/dbraw/zinc/60/81/98/181608198.db2.gz HEMXMJXUGSSOBY-VIFPVBQESA-N 0 0 218.212 0.613 10 0 BCAERN [NH3+][C@H]1CCN(Cc2cc(C(=O)[O-])co2)C1 ZINC000051330741 181651488 /nfs/dbraw/zinc/65/14/88/181651488.db2.gz IAHDJKZQGBCJGD-QMMMGPOBSA-N 0 0 210.233 0.511 10 0 BCAERN Nc1c(F)cccc1NCCS(N)(=O)=O ZINC000037419696 181670032 /nfs/dbraw/zinc/67/00/32/181670032.db2.gz JVTJOZSVDMMUAA-UHFFFAOYSA-N 0 0 233.268 0.108 10 0 BCAERN Nc1c(F)cccc1C(=O)N1CC[C@@H](O)C1 ZINC000061714031 181670088 /nfs/dbraw/zinc/67/00/88/181670088.db2.gz DWVABZCIAMWKMA-SSDOTTSWSA-N 0 0 224.235 0.615 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1CCc1cccs1 ZINC000020078611 181676666 /nfs/dbraw/zinc/67/66/66/181676666.db2.gz MCUKEBCQZKCQEL-UHFFFAOYSA-N 0 0 237.284 0.423 10 0 BCAERN Nc1cc(=O)[nH]c2nc(-c3ccccc3)nn21 ZINC000049474046 181676929 /nfs/dbraw/zinc/67/69/29/181676929.db2.gz UCADAHRZPKEMGU-UHFFFAOYSA-N 0 0 227.227 0.667 10 0 BCAERN Nc1n[nH]cc1-c1nc(C[C@H]2CCCO2)no1 ZINC000035279365 181664838 /nfs/dbraw/zinc/66/48/38/181664838.db2.gz DHGKWOJAIRKUFU-ZCFIWIBFSA-N 0 0 235.247 0.763 10 0 BCAERN Nc1cc2c(cc1OCCO)OCCO2 ZINC000019870514 181692857 /nfs/dbraw/zinc/69/28/57/181692857.db2.gz VYWVITZJYNAOQK-UHFFFAOYSA-N 0 0 211.217 0.411 10 0 BCAERN Nc1ccc(C(=O)N2CC[C@@H](O)C2)cc1 ZINC000061707165 181700552 /nfs/dbraw/zinc/70/05/52/181700552.db2.gz QVMKSFCZHVSWKI-SNVBAGLBSA-N 0 0 206.245 0.476 10 0 BCAERN Nc1ccc(C(=O)NCCOCCO)c(F)c1 ZINC000052924946 181701639 /nfs/dbraw/zinc/70/16/39/181701639.db2.gz UHCOSAOWRJEUIO-UHFFFAOYSA-N 0 0 242.250 0.147 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)[C@@H]1CC[C@H](C(=O)N(C)C)O1 ZINC000332808015 371375451 /nfs/dbraw/zinc/37/54/51/371375451.db2.gz FKYQXNXPABNWTH-AATLWQCWSA-N 0 0 240.303 0.147 10 0 BCAERN Nc1ccc(Cl)cc1NC(=O)CO ZINC000036949436 181709805 /nfs/dbraw/zinc/70/98/05/181709805.db2.gz XLTRZUXWMURUPF-UHFFFAOYSA-N 0 0 200.625 0.853 10 0 BCAERN COC(=O)[C@H]1CCCCN1[C@@H]1CCOC1 ZINC000131089434 371556676 /nfs/dbraw/zinc/55/66/76/371556676.db2.gz ZJLUCJDNMIOECV-NXEZZACHSA-N 0 0 213.277 0.803 10 0 BCAERN Nc1cccc2cc(C(=O)N3CC[C@H](O)C3)[nH]c21 ZINC000062834045 181750428 /nfs/dbraw/zinc/75/04/28/181750428.db2.gz XKLLCRSZNHWJBT-VIFPVBQESA-N 0 0 245.282 0.957 10 0 BCAERN Nc1ccccc1CC(=O)N1CCC(O)CC1 ZINC000022222844 181753594 /nfs/dbraw/zinc/75/35/94/181753594.db2.gz NBJLCMKZEDZQES-UHFFFAOYSA-N 0 0 234.299 0.795 10 0 BCAERN Nc1cccnc1S(=O)(=O)C(F)F ZINC000042193755 181759695 /nfs/dbraw/zinc/75/96/95/181759695.db2.gz ZYWRVDYKQQIVKD-UHFFFAOYSA-N 0 0 208.189 0.660 10 0 BCAERN Nc1ccn([C@@H]2CC[C@@H](CO)S2)c(=O)n1 ZINC000027621157 181760663 /nfs/dbraw/zinc/76/06/63/181760663.db2.gz LAQKYFKORDKGFD-XPUUQOCRSA-N 0 0 227.289 0.212 10 0 BCAERN Nc1ccn(OCc2ccccc2)c(=O)n1 ZINC000196592112 181761039 /nfs/dbraw/zinc/76/10/39/181761039.db2.gz FDEHGDIBAQEJQV-UHFFFAOYSA-N 0 0 217.228 0.454 10 0 BCAERN COC(=O)c1ncn(-c2ccccn2)n1 ZINC000126743511 371548799 /nfs/dbraw/zinc/54/87/99/371548799.db2.gz SOLKEFWTVKYNKT-UHFFFAOYSA-N 0 0 204.189 0.449 10 0 BCAERN [NH3+]Cc1cnc(Sc2nncs2)nc1 ZINC000126792934 371550945 /nfs/dbraw/zinc/55/09/45/371550945.db2.gz LEUJIVLSMWHVQS-UHFFFAOYSA-N 0 0 225.302 0.938 10 0 BCAERN Nc1nnc(=O)[nH]c1NCc1ccccc1 ZINC000039317314 181773757 /nfs/dbraw/zinc/77/37/57/181773757.db2.gz PCPNWGPIKURDAP-UHFFFAOYSA-N 0 0 217.232 0.359 10 0 BCAERN C[C@H]1C(=O)NC(=O)C[C@H]1c1nccs1 ZINC000161786253 371564102 /nfs/dbraw/zinc/56/41/02/371564102.db2.gz GAYPLRQHSOWPKT-PHDIDXHHSA-N 0 0 210.258 0.909 10 0 BCAERN Nc1n[nH]cc1C(=O)NCC1CCCC1 ZINC000037259143 181774382 /nfs/dbraw/zinc/77/43/82/181774382.db2.gz QVEDOHLXMYXGBN-UHFFFAOYSA-N 0 0 208.265 0.912 10 0 BCAERN [NH3+][C@H]1CCC[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000161835532 371570129 /nfs/dbraw/zinc/57/01/29/371570129.db2.gz CJGUJVIXALSNKP-WDSKDSINSA-N 0 0 210.199 0.935 10 0 BCAERN Nc1n[nH]c(-c2cc(N)c(F)cc2F)n1 ZINC000041050655 181776187 /nfs/dbraw/zinc/77/61/87/181776187.db2.gz GGZKUBJMBOULAO-UHFFFAOYSA-N 0 0 211.175 0.914 10 0 BCAERN Nc1nc(-c2cccnc2)nc(N)c1N ZINC000020272804 181777236 /nfs/dbraw/zinc/77/72/36/181777236.db2.gz UBTHHCYOOMKISY-UHFFFAOYSA-N 0 0 202.221 0.285 10 0 BCAERN Nc1nc(C(=O)N2CCC(O)CC2)cs1 ZINC000055177514 181778518 /nfs/dbraw/zinc/77/85/18/181778518.db2.gz RCQWRATZCFWOBR-UHFFFAOYSA-N 0 0 227.289 0.322 10 0 BCAERN Nc1cnn(CCN2C(=O)CCCCC2=O)c1 ZINC000050615006 181771983 /nfs/dbraw/zinc/77/19/83/181771983.db2.gz NVFQGFXPSSTPNP-UHFFFAOYSA-N 0 0 236.275 0.395 10 0 BCAERN Nc1cnn(CCN2C(=O)CSC2=O)c1 ZINC000050614947 181772433 /nfs/dbraw/zinc/77/24/33/181772433.db2.gz GMLQAHWWRYTXJQ-UHFFFAOYSA-N 0 0 226.261 0.161 10 0 BCAERN CN(C)C(=O)N1CCC[C@H](CO)CC1 ZINC000216002526 371676928 /nfs/dbraw/zinc/67/69/28/371676928.db2.gz GYWQPFMQKHNHGU-VIFPVBQESA-N 0 0 200.282 0.762 10 0 BCAERN Nc1nc2[nH]c3c(c2c(=O)[nH]1)CCCC3 ZINC000095803123 181789363 /nfs/dbraw/zinc/78/93/63/181789363.db2.gz ITSNKHKDBCXDGT-UHFFFAOYSA-N 0 0 204.233 0.712 10 0 BCAERN CN1CC[C@@H](Oc2ccc(F)nc2)C1=O ZINC000162556102 371711193 /nfs/dbraw/zinc/71/11/93/371711193.db2.gz OBUJEAHGPBWSPH-MRVPVSSYSA-N 0 0 210.208 0.830 10 0 BCAERN CC(C)NC(=O)[C@@H](C)Nc1ncns1 ZINC000162563681 371714839 /nfs/dbraw/zinc/71/48/39/371714839.db2.gz CAHLIMWBJGXREG-ZCFIWIBFSA-N 0 0 214.294 0.863 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ncc(N)s1 ZINC000226734017 371731929 /nfs/dbraw/zinc/73/19/29/371731929.db2.gz RZFSKRDTGXYQMH-SCSAIBSYSA-N 0 0 200.267 0.272 10 0 BCAERN Nc1cnc(N2CCS(=O)CC2)s1 ZINC000226735458 371734124 /nfs/dbraw/zinc/73/41/24/371734124.db2.gz XZTDDYZFFFJFJK-UHFFFAOYSA-N 0 0 217.319 0.294 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NCC(N)=S ZINC000226584721 371701462 /nfs/dbraw/zinc/70/14/62/371701462.db2.gz KZKUECCMJLSWDR-RQJHMYQMSA-N 0 0 200.307 0.825 10 0 BCAERN CC[NH2+][C@@]1(C(=O)[O-])CCN(C)[C@@H](C)C1 ZINC000226839479 371750004 /nfs/dbraw/zinc/75/00/04/371750004.db2.gz JIFRIXMTUPPWQO-WPRPVWTQSA-N 0 0 200.282 0.533 10 0 BCAERN O=S1(=O)NCCOC[C@@H]1c1ccccc1 ZINC000216625218 371780884 /nfs/dbraw/zinc/78/08/84/371780884.db2.gz HRVVRSSZTMSNNY-SNVBAGLBSA-N 0 0 227.285 0.677 10 0 BCAERN Nc1cnc(NC[C@]2(O)CCOC2)s1 ZINC000227106365 371785807 /nfs/dbraw/zinc/78/58/07/371785807.db2.gz HWFJHROUTQDMDX-MRVPVSSYSA-N 0 0 215.278 0.289 10 0 BCAERN C[C@H]1CC[N@@H+](C2CCOCC2)[C@@H]1C(=O)[O-] ZINC000227143039 371790983 /nfs/dbraw/zinc/79/09/83/371790983.db2.gz BNCRISABBDAWNS-WPRPVWTQSA-N 0 0 213.277 0.960 10 0 BCAERN C[C@@H]1CC[N@@H+](C2CCOCC2)[C@@H]1C(=O)[O-] ZINC000227143033 371791053 /nfs/dbraw/zinc/79/10/53/371791053.db2.gz BNCRISABBDAWNS-SCZZXKLOSA-N 0 0 213.277 0.960 10 0 BCAERN C[N@@H+]1CCC[C@@]2(C1)N[C@@H](C(=O)[O-])CCS2 ZINC000227315698 371829859 /nfs/dbraw/zinc/82/98/59/371829859.db2.gz ZFFQGQNIOATYDX-PSASIEDQSA-N 0 0 230.333 0.588 10 0 BCAERN CC(C)[C@H]1CN[C@@H](C)CCS1(=O)=O ZINC000132397904 371809470 /nfs/dbraw/zinc/80/94/70/371809470.db2.gz YEUCWDALJZVQHC-DTWKUNHWSA-N 0 0 205.323 0.808 10 0 BCAERN COC(=O)c1cn(Cc2ccn(C(C)C)n2)nn1 ZINC000227278034 371822936 /nfs/dbraw/zinc/82/29/36/371822936.db2.gz QDGBMZQUDXWHLS-UHFFFAOYSA-N 0 0 249.274 0.890 10 0 BCAERN Nc1nc2nnc(-c3ccccc3)c-2[n-][nH+]1 ZINC000006575850 181814950 /nfs/dbraw/zinc/81/49/50/181814950.db2.gz SREKPZQIQWKBDH-UHFFFAOYSA-N 0 0 212.216 0.997 10 0 BCAERN C[C@@H](C[S@@](C)=O)Nc1nccnc1N ZINC000230101238 371849333 /nfs/dbraw/zinc/84/93/33/371849333.db2.gz HMMOSFAWOPXZSC-DXRPGJJCSA-N 0 0 214.294 0.238 10 0 BCAERN CNc1cnc(C(=O)N[C@@H]2CCO[C@H]2C)cn1 ZINC000230113095 371853828 /nfs/dbraw/zinc/85/38/28/371853828.db2.gz ITQCOSBVRVJFRH-JGVFFNPUSA-N 0 0 236.275 0.426 10 0 BCAERN CNc1cnc(C(=O)N[C@H]2CCO[C@H]2C)cn1 ZINC000230113098 371854072 /nfs/dbraw/zinc/85/40/72/371854072.db2.gz ITQCOSBVRVJFRH-YUMQZZPRSA-N 0 0 236.275 0.426 10 0 BCAERN CC(C)N1C(=S)O[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000003043029 371855468 /nfs/dbraw/zinc/85/54/68/371855468.db2.gz CANKANXTIFYIQD-NKWVEPMBSA-N 0 0 235.330 0.178 10 0 BCAERN COC(=O)[C@@H](N)Cc1ccc2c(c1)OCO2 ZINC000057515528 371856519 /nfs/dbraw/zinc/85/65/19/371856519.db2.gz NVFBZYNRLBVZAG-QMMMGPOBSA-N 0 0 223.228 0.458 10 0 BCAERN C[C@H]1CN=C(N[C@@H]2CCN(C)C2=O)S1 ZINC000230219795 371873377 /nfs/dbraw/zinc/87/33/77/371873377.db2.gz OHXRAQFOCNHPLK-NKWVEPMBSA-N 0 0 213.306 0.298 10 0 BCAERN C[C@H]([C@H](C)O)[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000227481009 371873716 /nfs/dbraw/zinc/87/37/16/371873716.db2.gz FREDSLIEXZZCTB-YWVKMMECSA-N 0 0 215.293 0.942 10 0 BCAERN CNC(=S)N[C@H]1CCO[C@@H]1C1CC1 ZINC000230306112 371889374 /nfs/dbraw/zinc/88/93/74/371889374.db2.gz FXEKPUUBVMNGHG-JGVFFNPUSA-N 0 0 200.307 0.648 10 0 BCAERN CO[C@@H]1C(=O)C[C@H]1OC1CCOCC1 ZINC000132773842 371919770 /nfs/dbraw/zinc/91/97/70/371919770.db2.gz IDHFDPULLRIZKD-NXEZZACHSA-N 0 0 200.234 0.538 10 0 BCAERN CO[C@H]1C(=O)C[C@@H]1OC1CCOCC1 ZINC000132774016 371920028 /nfs/dbraw/zinc/92/00/28/371920028.db2.gz IDHFDPULLRIZKD-UWVGGRQHSA-N 0 0 200.234 0.538 10 0 BCAERN O=C1CCCN(S(=O)(=O)C2CCCC2)C1 ZINC000163083906 371924864 /nfs/dbraw/zinc/92/48/64/371924864.db2.gz XYRHXKAEGKUTIL-UHFFFAOYSA-N 0 0 231.317 0.924 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)N2CCOCC2)C1 ZINC000163093503 371927990 /nfs/dbraw/zinc/92/79/90/371927990.db2.gz AGDBLTAKQVPKCQ-NXEZZACHSA-N 0 0 228.292 0.141 10 0 BCAERN C[C@@H]1CC[C@H](C)[N@H+](C[C@@](C)(N)C(=O)[O-])C1 ZINC000228020755 371975750 /nfs/dbraw/zinc/97/57/50/371975750.db2.gz RQHOJARGSSVJGF-WCABBAIRSA-N 0 0 214.309 0.909 10 0 BCAERN COC(=O)c1ccc2nnc(OC)n2c1 ZINC000228057983 371983561 /nfs/dbraw/zinc/98/35/61/371983561.db2.gz ILMOGQBZDZREMF-UHFFFAOYSA-N 0 0 207.189 0.525 10 0 BCAERN C[C@@H](C(=O)[O-])[N@H+](C)[C@@H]1CCOC1(C)C ZINC000306249586 372002771 /nfs/dbraw/zinc/00/27/71/372002771.db2.gz XZWWIYQWZKPZFQ-JGVFFNPUSA-N 0 0 201.266 0.959 10 0 BCAERN CN1C(=S)N=NC1[C@@H]1COCCO1 ZINC000228196036 372003231 /nfs/dbraw/zinc/00/32/31/372003231.db2.gz HXQDCRJNVYYXAH-YFKPBYRVSA-N 0 0 201.251 0.192 10 0 BCAERN CN(C)c1cnn(C)c(=O)c1Br ZINC000306202794 371998149 /nfs/dbraw/zinc/99/81/49/371998149.db2.gz SMFBZKNHQPROFL-UHFFFAOYSA-N 0 0 232.081 0.609 10 0 BCAERN C[C@@H](O)c1cn(Cc2nccs2)nn1 ZINC000163461647 371998574 /nfs/dbraw/zinc/99/85/74/371998574.db2.gz WFRADPGCXJCLKB-ZCFIWIBFSA-N 0 0 210.262 0.836 10 0 BCAERN C[C@H]1C[C@]2(CCO1)NC(=S)NC2=O ZINC000133289470 372018610 /nfs/dbraw/zinc/01/86/10/372018610.db2.gz RDFLIIDVDILDNN-XNCJUZBTSA-N 0 0 200.263 0.340 10 0 BCAERN NC1N=NC(=S)N1C[C@H]1CCSC1 ZINC000228614013 372055675 /nfs/dbraw/zinc/05/56/75/372055675.db2.gz RCDGLGRLMCMYJY-RXMQYKEDSA-N 0 0 216.335 0.902 10 0 BCAERN CN(C(=O)OC(C)(C)C)C(CO)CO ZINC000306713276 372058703 /nfs/dbraw/zinc/05/87/03/372058703.db2.gz VDCRJZJLBALFCS-UHFFFAOYSA-N 0 0 205.254 0.207 10 0 BCAERN CN(C)[C@@]1(C(=O)[O-])CC[N@@H+]2CCCC[C@H]21 ZINC000228271257 372010360 /nfs/dbraw/zinc/01/03/60/372010360.db2.gz RWDWFEGFIPVAFY-ONGXEEELSA-N 0 0 212.293 0.630 10 0 BCAERN CC(C)(O)C(C)(C)N1CCCS1(=O)=O ZINC000229054554 372111395 /nfs/dbraw/zinc/11/13/95/372111395.db2.gz MPHOJVCOVURGBL-UHFFFAOYSA-N 0 0 221.322 0.571 10 0 BCAERN Cc1ncoc1C(=O)N1CCCC(=O)C1 ZINC000133832216 372119490 /nfs/dbraw/zinc/11/94/90/372119490.db2.gz PTRRYHIMYKYYLA-UHFFFAOYSA-N 0 0 208.217 0.788 10 0 BCAERN CCNC1=N[C@]2(CCCSC2)C(=O)N1 ZINC000133562220 372073336 /nfs/dbraw/zinc/07/33/36/372073336.db2.gz WTYJGQBPVNVFMB-VIFPVBQESA-N 0 0 213.306 0.348 10 0 BCAERN CCNC1=N[C@@]2(CCCSC2)C(=O)N1 ZINC000133562010 372073414 /nfs/dbraw/zinc/07/34/14/372073414.db2.gz WTYJGQBPVNVFMB-SECBINFHSA-N 0 0 213.306 0.348 10 0 BCAERN O=C(NC1CC1)N1CCSC[C@@H]1CO ZINC000306881009 372074530 /nfs/dbraw/zinc/07/45/30/372074530.db2.gz LKCKAHFSLKSVBI-QMMMGPOBSA-N 0 0 216.306 0.268 10 0 BCAERN C[C@@H]1CN(c2ncccc2C=O)C[C@H]1O ZINC000306883813 372074933 /nfs/dbraw/zinc/07/49/33/372074933.db2.gz PICOPGPSPCFETF-PSASIEDQSA-N 0 0 206.245 0.711 10 0 BCAERN Cc1c(N)nsc1N1C[C@H](C)[C@H](O)C1 ZINC000306890068 372076184 /nfs/dbraw/zinc/07/61/84/372076184.db2.gz YGYMUNOJRWVDMD-CAHLUQPWSA-N 0 0 213.306 0.851 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2ccccn2)C1 ZINC000003865822 372080157 /nfs/dbraw/zinc/08/01/57/372080157.db2.gz RDDMSSUTCVXSMS-MRVPVSSYSA-N 0 0 212.274 0.681 10 0 BCAERN C[C@@H](C[S@](C)=O)Nc1ncc(N)cn1 ZINC000228961174 372096719 /nfs/dbraw/zinc/09/67/19/372096719.db2.gz VIAVRIOUEXAEKT-MDAAJZPYSA-N 0 0 214.294 0.238 10 0 BCAERN C[C@H](C[S@](C)=O)Nc1ccc(N)nc1 ZINC000228961932 372097631 /nfs/dbraw/zinc/09/76/31/372097631.db2.gz HUJYTMXAPFYDNX-UOWDBTKRSA-N 0 0 213.306 0.843 10 0 BCAERN Nc1nnnn1-c1ccsc1Cl ZINC000307251448 372103248 /nfs/dbraw/zinc/10/32/48/372103248.db2.gz NZKHREPHPJEYII-UHFFFAOYSA-N 0 0 201.642 0.959 10 0 BCAERN CC(C)(C)S(=O)(=O)N1CCCC(=O)C1 ZINC000133981826 372143975 /nfs/dbraw/zinc/14/39/75/372143975.db2.gz XJZFRUCZNCXXFH-UHFFFAOYSA-N 0 0 219.306 0.780 10 0 BCAERN CNC(=O)c1c(Cl)ncnc1OC ZINC000307744664 372144371 /nfs/dbraw/zinc/14/43/71/372144371.db2.gz PINKOLQDVIVSAV-UHFFFAOYSA-N 0 0 201.613 0.498 10 0 BCAERN CC(C)(C)NC(=O)CN1CCCC(=O)C1 ZINC000134214300 372181214 /nfs/dbraw/zinc/18/12/14/372181214.db2.gz UYKQYACLDKQARL-UHFFFAOYSA-N 0 0 212.293 0.566 10 0 BCAERN Cc1nnc(CN2CCCC3(C2)OCCO3)o1 ZINC000134104997 372159185 /nfs/dbraw/zinc/15/91/85/372159185.db2.gz KCIYFUSQPCUIOP-UHFFFAOYSA-N 0 0 239.275 0.717 10 0 BCAERN C[C@]1(Nc2nc(N)ns2)CCOC1 ZINC000229502718 372159421 /nfs/dbraw/zinc/15/94/21/372159421.db2.gz SXPKHMWPWGXAKF-ZETCQYMHSA-N 0 0 200.267 0.711 10 0 BCAERN Cc1[nH]nc(NC(=O)C(F)(F)F)c1N ZINC000229559620 372165687 /nfs/dbraw/zinc/16/56/87/372165687.db2.gz WINKKGKGSBDOAU-UHFFFAOYSA-N 0 0 208.143 0.801 10 0 BCAERN C[C@H](CNc1ncc(N)cn1)[S@](C)=O ZINC000229712996 372184400 /nfs/dbraw/zinc/18/44/00/372184400.db2.gz ZABYMJVXNNXYST-RCNPXXIZSA-N 0 0 214.294 0.238 10 0 BCAERN COCCOCCC(=O)N[C@H]1C[C@@H]1C ZINC000171045189 372274288 /nfs/dbraw/zinc/27/42/88/372274288.db2.gz SPHXMQDSPMUGPW-IUCAKERBSA-N 0 0 201.266 0.564 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@@H]1CCN(C)C(=O)C1 ZINC000171053995 372280332 /nfs/dbraw/zinc/28/03/32/372280332.db2.gz FMHYPAGDXUAHJV-HLTSFMKQSA-N 0 0 210.277 0.379 10 0 BCAERN O=C(CN1CC[C@H](O)C1)c1nccs1 ZINC000095077794 181968227 /nfs/dbraw/zinc/96/82/27/181968227.db2.gz KLEICWLJBXASEX-ZETCQYMHSA-N 0 0 212.274 0.392 10 0 BCAERN O=C(C[C@@H]1CCCCNC1=O)N1CC[C@@H](O)C1 ZINC000328750139 182015893 /nfs/dbraw/zinc/01/58/93/182015893.db2.gz BWNLRCHVXZPNJR-VHSXEESVSA-N 0 0 240.303 0.726 10 0 BCAERN O=C(C[C@H]1CCCCNC1=O)N1CC[C@@H](O)C1 ZINC000328750138 182026806 /nfs/dbraw/zinc/02/68/06/182026806.db2.gz BWNLRCHVXZPNJR-NXEZZACHSA-N 0 0 240.303 0.726 10 0 BCAERN O=C(C[C@H]1CCC[NH2+]C1)N[C@@H](C(=O)[O-])C1CC1 ZINC000054523907 182028378 /nfs/dbraw/zinc/02/83/78/182028378.db2.gz RZZKGMUBYCQUID-LDYMZIIASA-N 0 0 240.303 0.356 10 0 BCAERN O=C(Cc1ccc(O)cc1)NCc1cn[nH]c1 ZINC000038007001 182036493 /nfs/dbraw/zinc/03/64/93/182036493.db2.gz GNDUREHDCRELDK-UHFFFAOYSA-N 0 0 231.255 0.974 10 0 BCAERN O=C(Cc1ccccc1)Nc1cc(=O)[nH]c(=O)[nH]1 ZINC000002711323 182043658 /nfs/dbraw/zinc/04/36/58/182043658.db2.gz SIQJQZDQXHRQNM-UHFFFAOYSA-N 0 0 245.238 0.657 10 0 BCAERN Cc1nnc(Cl)n1[C@H]1CCCS(=O)(=O)C1 ZINC000068942118 373095396 /nfs/dbraw/zinc/09/53/96/373095396.db2.gz LRPVGNSELQXFOQ-ZETCQYMHSA-N 0 0 249.723 0.990 10 0 BCAERN O=C(Cn1cccn1)NC1CCOCC1 ZINC000070164981 182068840 /nfs/dbraw/zinc/06/88/40/182068840.db2.gz HDTICINGLUJMFF-UHFFFAOYSA-N 0 0 209.249 0.178 10 0 BCAERN CC[C@@](C)(C(N)=S)N1CCCS1(=O)=O ZINC000040365708 373209831 /nfs/dbraw/zinc/20/98/31/373209831.db2.gz IDRRSADQIOQRHY-QMMMGPOBSA-N 0 0 236.362 0.477 10 0 BCAERN O=C(N1CCCC[C@@H]1CO)C(F)(F)F ZINC000038003870 182081300 /nfs/dbraw/zinc/08/13/00/182081300.db2.gz TVUMGJRPEDRGBY-ZCFIWIBFSA-N 0 0 211.183 0.922 10 0 BCAERN Cc1ccc([C@H](C)NC(=O)Cn2cnc(N)n2)o1 ZINC000040345973 373197202 /nfs/dbraw/zinc/19/72/02/373197202.db2.gz VGQUSMVNSGJAOS-QMMMGPOBSA-N 0 0 249.274 0.639 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@@H](O)CC1 ZINC000336159136 182082798 /nfs/dbraw/zinc/08/27/98/182082798.db2.gz GEQNCRUIYMUIJH-SNVBAGLBSA-N 0 0 228.292 0.285 10 0 BCAERN O=C([O-])C1(NC(=O)[C@H]2CC[NH2+]C2)CCCC1 ZINC000062115681 182089362 /nfs/dbraw/zinc/08/93/62/182089362.db2.gz VKCFSKLKSKGGFN-QMMMGPOBSA-N 0 0 226.276 0.110 10 0 BCAERN O=C(NC1CCC(O)CC1)[C@@H]1CSCN1 ZINC000019438345 182102581 /nfs/dbraw/zinc/10/25/81/182102581.db2.gz MTGVOBBPCLHOEN-HACHORDNSA-N 0 0 230.333 0.069 10 0 BCAERN O=C(NC1CCC(O)CC1)c1ccc(=O)[nH]n1 ZINC000035101208 182103538 /nfs/dbraw/zinc/10/35/38/182103538.db2.gz IGJAJCSFDNUOJY-UHFFFAOYSA-N 0 0 237.259 0.216 10 0 BCAERN O=C(NC1CCC(O)CC1)n1ccnc1 ZINC000032628550 182103641 /nfs/dbraw/zinc/10/36/41/182103641.db2.gz PYSOFTDMZNDJHT-UHFFFAOYSA-N 0 0 209.249 0.744 10 0 BCAERN O=C(NC1CCOCC1)c1cc[nH]c(=O)c1 ZINC000128268477 182118230 /nfs/dbraw/zinc/11/82/30/182118230.db2.gz NGTFDLIEVVPPRL-UHFFFAOYSA-N 0 0 222.244 0.284 10 0 BCAERN O=C(Nc1cnn(CC2CC2)c1)[C@H]1CNC(=O)C1 ZINC000173352419 373389781 /nfs/dbraw/zinc/38/97/81/373389781.db2.gz OVBODQCIVHHEBH-SECBINFHSA-N 0 0 248.286 0.368 10 0 BCAERN N[C@@](C(=O)[O-])([C@@H]1CCC[NH2+]1)C(F)(F)F ZINC000069548585 373454501 /nfs/dbraw/zinc/45/45/01/373454501.db2.gz MZLILPNIXVCEMS-UJURSFKZSA-N 0 0 212.171 0.083 10 0 BCAERN O=C(NCC1(C2CC2)CC1)[C@@H]1COCCN1 ZINC000125462372 182128287 /nfs/dbraw/zinc/12/82/87/182128287.db2.gz XNNXILICQIIFID-JTQLQIEISA-N 0 0 224.304 0.281 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCCOCCO)O1 ZINC000180367805 205658684 /nfs/dbraw/zinc/65/86/84/205658684.db2.gz FMMYNMDVSLCONG-VHSXEESVSA-N 0 0 231.292 0.069 10 0 BCAERN CCCCNC(=O)Cn1cc(N)ccc1=O ZINC000033512564 168848238 /nfs/dbraw/zinc/84/82/38/168848238.db2.gz YUAFDLYMECHSPB-UHFFFAOYSA-N 0 0 223.276 0.347 10 0 BCAERN CS(=O)(=O)Cc1nnc(Cl)s1 ZINC000069717173 373646600 /nfs/dbraw/zinc/64/66/00/373646600.db2.gz QNIOLRLGQMVRSY-UHFFFAOYSA-N 0 0 212.683 0.736 10 0 BCAERN C[C@H](C[N@@H+]1CC[C@H](C)[C@@H]([NH3+])C1)C(=O)[O-] ZINC000069720139 373648706 /nfs/dbraw/zinc/64/87/06/373648706.db2.gz SAOCHVOZBHFVPH-YIZRAAEISA-N 0 0 200.282 0.376 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1[C@H](C)CCC[C@H]1CN ZINC000069723034 373656040 /nfs/dbraw/zinc/65/60/40/373656040.db2.gz QBNQVLFHFXHDSQ-VGMNWLOBSA-N 0 0 200.282 0.661 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1[C@H](C)CCC[C@@H]1CN ZINC000069723030 373656236 /nfs/dbraw/zinc/65/62/36/373656236.db2.gz QBNQVLFHFXHDSQ-HRDYMLBCSA-N 0 0 200.282 0.661 10 0 BCAERN CCCCNC(=O)Cn1cccc(O)c1=O ZINC000029416822 168848765 /nfs/dbraw/zinc/84/87/65/168848765.db2.gz FPHQMGFFAPROIQ-UHFFFAOYSA-N 0 0 224.260 0.470 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)NCC2CC(O)C2)[C@H](C)O1 ZINC000633704586 373698420 /nfs/dbraw/zinc/69/84/20/373698420.db2.gz RWYBQRROFTUPHZ-QNDJDPKUSA-N 0 0 227.304 0.687 10 0 BCAERN CCO[C@@H]1C[C@H]1C(=O)N1CC[C@@H](O)C[C@H]1C ZINC000633868921 373827108 /nfs/dbraw/zinc/82/71/08/373827108.db2.gz FYYHNAGLSPUBPN-GWOFURMSSA-N 0 0 227.304 0.783 10 0 BCAERN COC(=O)C(=O)Nc1cccc(OC)c1 ZINC000142790689 374021377 /nfs/dbraw/zinc/02/13/77/374021377.db2.gz RALYEBPHYAGWKD-UHFFFAOYSA-N 0 0 209.201 0.807 10 0 BCAERN CC[C@]1(C)C[C@H](S(N)(=O)=O)CCO1 ZINC000069898954 373973835 /nfs/dbraw/zinc/97/38/35/373973835.db2.gz MOUPRXZMVUNMRE-HTQZYQBOSA-N 0 0 207.295 0.623 10 0 BCAERN COC(=O)[C@@]1(O)CCO[C@@H](C(C)C)C1 ZINC000069898268 373974094 /nfs/dbraw/zinc/97/40/94/373974094.db2.gz XPQQQYMMVJJZJL-PSASIEDQSA-N 0 0 202.250 0.726 10 0 BCAERN CCOC(=O)[C@@]1(O)CCOC(C)(C)C1 ZINC000069898314 373974190 /nfs/dbraw/zinc/97/41/90/373974190.db2.gz NGJPDFPPGUFWRB-SNVBAGLBSA-N 0 0 202.250 0.870 10 0 BCAERN CSCCc1nnc2n1CCN[C@H]2C ZINC000070005916 374109255 /nfs/dbraw/zinc/10/92/55/374109255.db2.gz MQJRTHWLJMSVND-ZETCQYMHSA-N 0 0 212.322 0.848 10 0 BCAERN CSCCc1nnc2n1CCN[C@@H]2C ZINC000070005914 374109840 /nfs/dbraw/zinc/10/98/40/374109840.db2.gz MQJRTHWLJMSVND-SSDOTTSWSA-N 0 0 212.322 0.848 10 0 BCAERN C1CS[C@H](c2nnc3n2CCNC3)C1 ZINC000070005905 374110032 /nfs/dbraw/zinc/11/00/32/374110032.db2.gz RATZMLAHLXRRTM-ZETCQYMHSA-N 0 0 210.306 0.949 10 0 BCAERN O=C(NC[C@H](O)c1ccccc1)c1c[nH]c(=O)[nH]1 ZINC000035188031 182234299 /nfs/dbraw/zinc/23/42/99/182234299.db2.gz DSRKEOOSULTTMT-JTQLQIEISA-N 0 0 247.254 0.166 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(OCCO)cc1 ZINC000041041607 374098954 /nfs/dbraw/zinc/09/89/54/374098954.db2.gz NJRQWAULJRSGEN-LLVKDONJSA-N 0 0 239.271 0.101 10 0 BCAERN O=C1C[C@H](O)CN1CCc1cccs1 ZINC000069971547 374104727 /nfs/dbraw/zinc/10/47/27/374104727.db2.gz ASXBCGMTTPABOI-QMMMGPOBSA-N 0 0 211.286 0.884 10 0 BCAERN CC(C)S(=O)(=O)N[C@@H]1CCC[C@H]1O ZINC000143212696 374143906 /nfs/dbraw/zinc/14/39/06/374143906.db2.gz HNLMWPFLARBUPS-HTQZYQBOSA-N 0 0 207.295 0.228 10 0 BCAERN CC(C)CS(=O)(=O)N1CCNC[C@@H]1C ZINC000070633785 374159476 /nfs/dbraw/zinc/15/94/76/374159476.db2.gz ZGLQWACKIGMDGJ-VIFPVBQESA-N 0 0 220.338 0.266 10 0 BCAERN CC(C)[C@@H](C(N)=S)N1C(=O)CCC1=O ZINC000070665467 374173061 /nfs/dbraw/zinc/17/30/61/374173061.db2.gz DAQWOUZDOAKXIR-QMMMGPOBSA-N 0 0 214.290 0.446 10 0 BCAERN NC(=S)[C@@H](C1CC1)N1CCCS1(=O)=O ZINC000070665669 374173697 /nfs/dbraw/zinc/17/36/97/374173697.db2.gz QPMNHQRGNNPCMD-SSDOTTSWSA-N 0 0 234.346 0.087 10 0 BCAERN O=C(NC[C@H]1CCCC[C@H]1O)c1ccn[nH]1 ZINC000077207209 182237948 /nfs/dbraw/zinc/23/79/48/182237948.db2.gz VTFCWJICDYNYNG-PSASIEDQSA-N 0 0 223.276 0.691 10 0 BCAERN Nc1n[nH]c(=S)n1C[C@H]1CCCO1 ZINC000070880963 374220940 /nfs/dbraw/zinc/22/09/40/374220940.db2.gz MSGBXXLKUMHOIG-RXMQYKEDSA-N 0 0 200.267 0.702 10 0 BCAERN CNC(=O)CNC1=NC[C@@H](C2CC2)S1 ZINC000070887708 374224377 /nfs/dbraw/zinc/22/43/77/374224377.db2.gz LTGVLHRNVVMXSQ-ZETCQYMHSA-N 0 0 213.306 0.203 10 0 BCAERN CC1CC(C(=O)N[C@@H]2COCC[C@H]2O)C1 ZINC000634463900 374263871 /nfs/dbraw/zinc/26/38/71/374263871.db2.gz QLJDNVSQXZBDER-YDYPAMBWSA-N 0 0 213.277 0.299 10 0 BCAERN CC[C@@H](C)n1ncc(S(N)(=O)=O)c1C ZINC000042356310 374266408 /nfs/dbraw/zinc/26/64/08/374266408.db2.gz CCCXLRFYZPBWCO-ZCFIWIBFSA-N 0 0 217.294 0.810 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2CC2)C[C@@H]1C ZINC000246700204 374288316 /nfs/dbraw/zinc/28/83/16/374288316.db2.gz JXZSVPFEVPZUNK-UWVGGRQHSA-N 0 0 226.320 0.310 10 0 BCAERN O=C(NCc1cnc2n1CCNC2)C1CC1 ZINC000107499952 182270237 /nfs/dbraw/zinc/27/02/37/182270237.db2.gz XRYLEMPLVCBDFP-UHFFFAOYSA-N 0 0 220.276 0.013 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(=O)oc1 ZINC000051990496 182293554 /nfs/dbraw/zinc/29/35/54/182293554.db2.gz NUIAJNHWWYWZBR-NXEZZACHSA-N 0 0 237.255 0.673 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)c1ccc(=O)oc1 ZINC000051990491 182294053 /nfs/dbraw/zinc/29/40/53/182294053.db2.gz NUIAJNHWWYWZBR-ZJUUUORDSA-N 0 0 237.255 0.673 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1CC[C@H](CCO)C1 ZINC000124580685 182303695 /nfs/dbraw/zinc/30/36/95/182303695.db2.gz MXHOCVRGEKSVGT-NXEZZACHSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1C[C@H]2CCC[C@@H]21 ZINC000337702162 182303962 /nfs/dbraw/zinc/30/39/62/182303962.db2.gz XKMBWQOYCGAFOB-BBBLOLIVSA-N 0 0 210.277 0.969 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1C[C@@H]2CCC[C@@H]21 ZINC000337702160 182304582 /nfs/dbraw/zinc/30/45/82/182304582.db2.gz XKMBWQOYCGAFOB-AEJSXWLSSA-N 0 0 210.277 0.969 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000223964560 259570971 /nfs/dbraw/zinc/57/09/71/259570971.db2.gz GOCXQMDWBRARDB-UTLUCORTSA-N 0 0 224.304 0.817 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1ccco1 ZINC000082277754 182315327 /nfs/dbraw/zinc/31/53/27/182315327.db2.gz CKGLNKJASAGUAQ-MRVPVSSYSA-N 0 0 232.243 0.616 10 0 BCAERN O=C(N[C@H]1CCCC[C@@H]1CO)c1cnsn1 ZINC000225672256 182328454 /nfs/dbraw/zinc/32/84/54/182328454.db2.gz AWMILLDTEYRVKU-SFYZADRCSA-N 0 0 241.316 0.819 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1O)c1ccc(=O)oc1 ZINC000051990498 182329269 /nfs/dbraw/zinc/32/92/69/182329269.db2.gz NUIAJNHWWYWZBR-VHSXEESVSA-N 0 0 237.255 0.673 10 0 BCAERN O=C(N[C@H]1CCC[C@H]1O)c1cnsn1 ZINC000134155376 182333004 /nfs/dbraw/zinc/33/30/04/182333004.db2.gz IZRZPDHUBDUSKM-CAHLUQPWSA-N 0 0 213.262 0.181 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@H](CO)C1)C1CCCCC1 ZINC000085468580 182344091 /nfs/dbraw/zinc/34/40/91/182344091.db2.gz ZJDYEBABXLDZGK-SDDRHHMPSA-N 0 0 241.331 0.815 10 0 BCAERN O=C(N[C@H]1CCOC1)N1CC[C@@H](CCO)C1 ZINC000124580864 182337462 /nfs/dbraw/zinc/33/74/62/182337462.db2.gz MXHOCVRGEKSVGT-UWVGGRQHSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)C1CC=CC1 ZINC000151892916 182341711 /nfs/dbraw/zinc/34/17/11/182341711.db2.gz ZINWROPXGSBRIE-JTQLQIEISA-N 0 0 232.287 0.675 10 0 BCAERN O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1ccccc1F ZINC000002711341 182346558 /nfs/dbraw/zinc/34/65/58/182346558.db2.gz UJQOQOHCSTWHEK-UHFFFAOYSA-N 0 0 249.201 0.867 10 0 BCAERN COC[C@H](C)CNC(=O)[C@@H]1CC[C@@H](C)O1 ZINC000178157526 134306835 /nfs/dbraw/zinc/30/68/35/134306835.db2.gz FAZMQTREBDJJLS-BBBLOLIVSA-N 0 0 215.293 0.953 10 0 BCAERN O=C(Nc1cccn2cnnc12)[C@@H]1CCOC1 ZINC000065228062 182383302 /nfs/dbraw/zinc/38/33/02/182383302.db2.gz ARFHZBQCXFMSGB-MRVPVSSYSA-N 0 0 232.243 0.704 10 0 BCAERN O=C(Nc1cnccn1)[C@H]1CSCN1 ZINC000036333987 182394440 /nfs/dbraw/zinc/39/44/40/182394440.db2.gz VSDXERYNLILIPW-ZCFIWIBFSA-N 0 0 210.262 0.078 10 0 BCAERN O=C([O-])C1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000040471468 182428843 /nfs/dbraw/zinc/42/88/43/182428843.db2.gz SDAZQQJPWPDLKW-UHFFFAOYSA-N 0 0 240.303 0.309 10 0 BCAERN O=C([O-])C1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000037690755 182429276 /nfs/dbraw/zinc/42/92/76/182429276.db2.gz SUWYVOVESWWKBB-VHSXEESVSA-N 0 0 213.277 0.696 10 0 BCAERN CCNS(=O)(=O)c1ccc(F)cc1N ZINC000021813863 170136839 /nfs/dbraw/zinc/13/68/39/170136839.db2.gz GBUBJMNQXPSWDA-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN O=C([O-])[C@@H]1CCCCN1C(=O)[C@H]1CCC[NH2+]1 ZINC000040472118 182508086 /nfs/dbraw/zinc/50/80/86/182508086.db2.gz SLAIOWFNIOBWOP-BDAKNGLRSA-N 0 0 226.276 0.204 10 0 BCAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000040470233 182511374 /nfs/dbraw/zinc/51/13/74/182511374.db2.gz MGJFTMHDKITXAQ-IUCAKERBSA-N 0 0 226.276 0.062 10 0 BCAERN O=C([O-])[C@@H]1CCCN1C(=O)C[C@H]1CCC[NH2+]1 ZINC000042170616 182511382 /nfs/dbraw/zinc/51/13/82/182511382.db2.gz OZODYHDWJONWJL-BDAKNGLRSA-N 0 0 226.276 0.204 10 0 BCAERN O=C([O-])[C@H](c1ccc(O)cc1)N1CC[NH2+]CC1 ZINC000037963515 182529473 /nfs/dbraw/zinc/52/94/73/182529473.db2.gz LYBKUUUVKJRLDJ-NSHDSACASA-N 0 0 236.271 0.423 10 0 BCAERN O=C([O-])[C@@]1(C[NH+]2CCCCC2)CCOC1 ZINC000051286825 182523791 /nfs/dbraw/zinc/52/37/91/182523791.db2.gz RBGKEQLLQRLXQJ-LLVKDONJSA-N 0 0 213.277 0.964 10 0 BCAERN O=C([O-])[C@H]1C[NH+]=C(Cc2ccccc2)N1 ZINC000003029885 182541369 /nfs/dbraw/zinc/54/13/69/182541369.db2.gz ZGHIDJNERFSSMW-SECBINFHSA-N 0 0 204.229 0.684 10 0 BCAERN O=C(OC[C@H]1CCCO1)[C@H]1CCCCN1 ZINC000048636994 182604511 /nfs/dbraw/zinc/60/45/11/182604511.db2.gz SXVPQYMAMKYEAU-NXEZZACHSA-N 0 0 213.277 0.851 10 0 BCAERN O=C([O-])[C@H]1C[C@@H](OC(=O)c2ccccc2)C[NH2+]1 ZINC000014507899 182607555 /nfs/dbraw/zinc/60/75/55/182607555.db2.gz SNGFONXAAYKVPO-NXEZZACHSA-N 0 0 235.239 0.659 10 0 BCAERN CCOC(=O)CN(C[C@H](C)C(N)=O)C1CC1 ZINC000050064031 170218269 /nfs/dbraw/zinc/21/82/69/170218269.db2.gz RMLRWCFAHSZZQJ-QMMMGPOBSA-N 0 0 228.292 0.135 10 0 BCAERN CCOC(=O)C[C@@H](C)N[C@H](C)c1nncn1C ZINC000050418151 170231206 /nfs/dbraw/zinc/23/12/06/170231206.db2.gz WXEJMIVZRUZXLO-RKDXNWHRSA-N 0 0 240.307 0.807 10 0 BCAERN O=C(c1ccnnc1)N1CCC[C@@H](CO)C1 ZINC000158842714 182690945 /nfs/dbraw/zinc/69/09/45/182690945.db2.gz RYDZTVOZYKQRGF-SECBINFHSA-N 0 0 221.260 0.321 10 0 BCAERN O=C(c1ccsc1)N1CCOC[C@@H]1CO ZINC000085469639 182694936 /nfs/dbraw/zinc/69/49/36/182694936.db2.gz MAWODOKHFIKNFO-VIFPVBQESA-N 0 0 227.285 0.581 10 0 BCAERN O=C(NCCc1ccncc1)C1=NNC(=O)CC1 ZINC000048263041 182722667 /nfs/dbraw/zinc/72/26/67/182722667.db2.gz BSBBBPYOFAIMOJ-UHFFFAOYSA-N 0 0 246.270 0.006 10 0 BCAERN O=C(N[C@H]1COc2ccccc21)[C@@H]1CCC(=O)N1 ZINC000074911515 182746087 /nfs/dbraw/zinc/74/60/87/182746087.db2.gz HYMFNIXQTSKNKD-UWVGGRQHSA-N 0 0 246.266 0.515 10 0 BCAERN O=C1CNCC(=O)N1Cc1cccs1 ZINC000085086755 182766609 /nfs/dbraw/zinc/76/66/09/182766609.db2.gz YXHIGZLFAAJESM-UHFFFAOYSA-N 0 0 210.258 0.207 10 0 BCAERN CCCCOCCOCC[C@@H](NC)C(=O)OC ZINC000062542813 168904552 /nfs/dbraw/zinc/90/45/52/168904552.db2.gz ZLNVDDYVFIKMOL-LLVKDONJSA-N 0 0 247.335 0.971 10 0 BCAERN O=C(NCCF)c1ccc2c(c1)NC(=O)C2 ZINC000304123292 182788338 /nfs/dbraw/zinc/78/83/38/182788338.db2.gz BUMAUCRIWBDXBV-UHFFFAOYSA-N 0 0 222.219 0.881 10 0 BCAERN O=C1Nc2cc(N(CCO)C3CC3)ccc2[C@H]1O ZINC000103416882 182823279 /nfs/dbraw/zinc/82/32/79/182823279.db2.gz RHAFNIBBAPCUAZ-GFCCVEGCSA-N 0 0 248.282 0.633 10 0 BCAERN O=C1NCCC[C@@H]1Nc1nccnc1Cl ZINC000050398480 182800831 /nfs/dbraw/zinc/80/08/31/182800831.db2.gz DWAXMTXJGMYUJQ-LURJTMIESA-N 0 0 226.667 0.821 10 0 BCAERN O=C1NCCN[C@H]1Cc1cccc(Cl)c1 ZINC000071531903 182804946 /nfs/dbraw/zinc/80/49/46/182804946.db2.gz UHFXCTVUTRBTBQ-JTQLQIEISA-N 0 0 224.691 0.971 10 0 BCAERN O=C1[C@@H]2C[C@@H]2C(=O)N1Cc1cccc(O)c1 ZINC000038032440 182842365 /nfs/dbraw/zinc/84/23/65/182842365.db2.gz GTRPVGJXOGHQLX-AOOOYVTPSA-N 0 0 217.224 0.897 10 0 BCAERN O=CN1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000034119580 182852595 /nfs/dbraw/zinc/85/25/95/182852595.db2.gz DWGZXHMUIJXCTN-UHFFFAOYSA-N 0 0 244.298 0.837 10 0 BCAERN O=S(=O)(C1CC1)N1C[C@@H]2CCC[C@@H]21 ZINC000307608056 182882826 /nfs/dbraw/zinc/88/28/26/182882826.db2.gz CKGKKAXTDABQQZ-CBAPKCEASA-N 0 0 201.291 0.963 10 0 BCAERN CCOC(CNc1nnnn1C)OCC ZINC000196355885 170315528 /nfs/dbraw/zinc/31/55/28/170315528.db2.gz PKANCRIXZBRDJW-UHFFFAOYSA-N 0 0 215.257 0.021 10 0 BCAERN O=Cc1cccn1CC(=O)N1CCCC1 ZINC000033508725 182873019 /nfs/dbraw/zinc/87/30/19/182873019.db2.gz JTJACLFUVSJISN-UHFFFAOYSA-N 0 0 206.245 0.923 10 0 BCAERN O=S(=O)([N-][n+]1ccccc1)c1ccccc1 ZINC000008576225 182900237 /nfs/dbraw/zinc/90/02/37/182900237.db2.gz BXRHQMYBQGCGRG-UHFFFAOYSA-N 0 0 235.288 0.907 10 0 BCAERN O=S1(=O)N=C(NCC(F)F)c2ccccc21 ZINC000072929401 182915687 /nfs/dbraw/zinc/91/56/87/182915687.db2.gz PCWKXOYPMFCUJH-UHFFFAOYSA-N 0 0 246.238 0.990 10 0 BCAERN O=S1(=O)CC[C@H](CNCC(F)(F)F)C1 ZINC000038084111 182912724 /nfs/dbraw/zinc/91/27/24/182912724.db2.gz AQSHGQOHAXUYIP-ZCFIWIBFSA-N 0 0 231.239 0.573 10 0 BCAERN O=S1(=O)CC[C@H](n2c(CO)c[nH]c2=S)C1 ZINC000019724524 182913620 /nfs/dbraw/zinc/91/36/20/182913620.db2.gz PNPMPLCNEADBDB-LURJTMIESA-N 0 0 248.329 0.398 10 0 BCAERN O=c1cccccc1N1CCN(CCCO)CC1 ZINC000027982874 183002783 /nfs/dbraw/zinc/00/27/83/183002783.db2.gz PWEJUIYMZHWWBG-UHFFFAOYSA-N 0 0 248.326 0.551 10 0 BCAERN CC(C)(C)NC(=O)O[C@H]1CNC(=O)C1 ZINC000216131031 166622911 /nfs/dbraw/zinc/62/29/11/166622911.db2.gz FDKPYHCDPRKKOK-ZCFIWIBFSA-N 0 0 200.238 0.400 10 0 BCAERN OCCOC[C@H]1CCCN1C(F)(F)F ZINC000095078913 183085835 /nfs/dbraw/zinc/08/58/35/183085835.db2.gz CDLHSZSNDSWOGJ-SSDOTTSWSA-N 0 0 213.199 0.980 10 0 BCAERN OCCOC[C@@H]1CCCN1C(F)(F)F ZINC000095078914 183086506 /nfs/dbraw/zinc/08/65/06/183086506.db2.gz CDLHSZSNDSWOGJ-ZETCQYMHSA-N 0 0 213.199 0.980 10 0 BCAERN OC[C@@H](O)CNc1c(F)cccc1F ZINC000037884634 183110654 /nfs/dbraw/zinc/11/06/54/183110654.db2.gz LBJMSMWDJRPHNO-LURJTMIESA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H](O)CNc1ccc(F)c(F)c1F ZINC000037876245 183111100 /nfs/dbraw/zinc/11/11/00/183111100.db2.gz VJZHDYZYTQIXMG-YFKPBYRVSA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@@H]1O[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]12 ZINC000255963699 183132230 /nfs/dbraw/zinc/13/22/30/183132230.db2.gz AZDAIDRGKDVDCA-JXUBOQSCSA-N 0 0 230.260 0.140 10 0 BCAERN OC[C@H](O)CNc1cc(F)cc(F)c1 ZINC000077549030 183144076 /nfs/dbraw/zinc/14/40/76/183144076.db2.gz XMQQMJSECVZMNT-SECBINFHSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H]1CN(C[C@@H](O)c2ccccc2)CCO1 ZINC000094268243 183125955 /nfs/dbraw/zinc/12/59/55/183125955.db2.gz WBKGZIFAZUXHHJ-QWHCGFSZSA-N 0 0 237.299 0.413 10 0 BCAERN OC[C@H](O)CSc1cncc(Cl)n1 ZINC000086659751 183143690 /nfs/dbraw/zinc/14/36/90/183143690.db2.gz ZYEOWNQXRZGAQW-YFKPBYRVSA-N 0 0 220.681 0.575 10 0 BCAERN OC[C@H]1CN(C[C@H](O)c2ccccc2)CCO1 ZINC000250824987 183155165 /nfs/dbraw/zinc/15/51/65/183155165.db2.gz WBKGZIFAZUXHHJ-OLZOCXBDSA-N 0 0 237.299 0.413 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cnc(Cl)s1 ZINC000179181009 183156563 /nfs/dbraw/zinc/15/65/63/183156563.db2.gz GUCCMPZGTYPWCS-RQJHMYQMSA-N 0 0 248.735 0.724 10 0 BCAERN CCCCn1nnc2c1nc(N)nc2N ZINC000001666086 169041271 /nfs/dbraw/zinc/04/12/71/169041271.db2.gz NFCLZABGRNBUAT-UHFFFAOYSA-N 0 0 207.241 0.186 10 0 BCAERN OC[C@H](O)[C@@H]1CCc2cc(F)ccc2O1 ZINC000065740314 183145817 /nfs/dbraw/zinc/14/58/17/183145817.db2.gz GCGMAEKAEXMJNG-ONGXEEELSA-N 0 0 212.220 0.873 10 0 in-vitro BCAERN O[C@@H]1CCN(c2ccnc(Br)n2)C1 ZINC000072192656 183200654 /nfs/dbraw/zinc/20/06/54/183200654.db2.gz QMVJTLFWHNUHGP-ZCFIWIBFSA-N 0 0 244.092 0.810 10 0 BCAERN O[C@@H]1CCC[C@@H](NCc2csnn2)C1 ZINC000037166256 183195268 /nfs/dbraw/zinc/19/52/68/183195268.db2.gz SUEBCTNWXXVDTC-VXNVDRBHSA-N 0 0 213.306 0.931 10 0 BCAERN CCCN(CC(=O)OC)Cc1ncno1 ZINC000050066098 169101447 /nfs/dbraw/zinc/10/14/47/169101447.db2.gz WOOFBMLKDLQWRT-UHFFFAOYSA-N 0 0 213.237 0.455 10 0 BCAERN O[C@H](CNc1ccc2nnnn2n1)C1CCCC1 ZINC000301260269 183225289 /nfs/dbraw/zinc/22/52/89/183225289.db2.gz CTSXMAIAVZIZEJ-SECBINFHSA-N 0 0 248.290 0.482 10 0 BCAERN CCC[N@H+](CC(=O)N(C)C)[C@H](C(=O)[O-])C(C)C ZINC000042423153 169093236 /nfs/dbraw/zinc/09/32/36/169093236.db2.gz PZLQJBRGAWQHET-NSHDSACASA-N 0 0 244.335 0.896 10 0 BCAERN O[C@@H]1c2ccccc2OC[C@@H]1N1CCOCC1 ZINC000044115534 183214295 /nfs/dbraw/zinc/21/42/95/183214295.db2.gz ZQWCSLURBJEZNM-WCQYABFASA-N 0 0 235.283 0.813 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)N1CCC([NH3+])CC1 ZINC000042305006 169097775 /nfs/dbraw/zinc/09/77/75/169097775.db2.gz IJTGRMWXQAQNPA-UHFFFAOYSA-N 0 0 243.307 0.326 10 0 BCAERN CCC[N@H+](CC(N)=S)[C@@H](C)C(=O)[O-] ZINC000045093471 169111232 /nfs/dbraw/zinc/11/12/32/169111232.db2.gz NSDHMGOGMDLQAK-LURJTMIESA-N 0 0 204.295 0.458 10 0 BCAERN O[C@H]1CC[C@H](CNc2cncc3nncn32)C1 ZINC000329943468 183242169 /nfs/dbraw/zinc/24/21/69/183242169.db2.gz WEQBBQPPHGGOGJ-IUCAKERBSA-N 0 0 233.275 0.697 10 0 BCAERN O[C@@H]1CO[C@@H](Nc2ccccc2)C[C@@H]1O ZINC000004336673 183248427 /nfs/dbraw/zinc/24/84/27/183248427.db2.gz YKIKSWNLSOUIHZ-HBNTYKKESA-N 0 0 209.245 0.567 10 0 BCAERN CCCN(CC(=O)OC)S(=O)(=O)C(F)F ZINC000042716288 169102232 /nfs/dbraw/zinc/10/22/32/169102232.db2.gz IGMJWGSGULFIJX-UHFFFAOYSA-N 0 0 245.247 0.424 10 0 BCAERN CCCN(CC(=O)OC)[C@@H]1CCOC1=O ZINC000050065637 169102252 /nfs/dbraw/zinc/10/22/52/169102252.db2.gz AEEMFJPXPPMLLX-MRVPVSSYSA-N 0 0 215.249 0.187 10 0 BCAERN O[C@H]1CCC[C@@H]1n1cnc2cncnc21 ZINC000001667416 183237072 /nfs/dbraw/zinc/23/70/72/183237072.db2.gz ALNZAMNUNABSQB-IUCAKERBSA-N 0 0 204.233 0.912 10 0 BCAERN O=c1[nH][n-]c(O)c1[C@H]1CSCC[NH2+]1 ZINC000105683535 183306591 /nfs/dbraw/zinc/30/65/91/183306591.db2.gz AAVWDBWUNODKMS-SCSAIBSYSA-N 0 0 201.251 0.198 10 0 BCAERN CCCN(CCO)c1ccc(N)cc1C(N)=O ZINC000042453629 169168367 /nfs/dbraw/zinc/16/83/67/169168367.db2.gz GGZQGKMHPHKCBE-UHFFFAOYSA-N 0 0 237.303 0.576 10 0 BCAERN CCCn1c(=O)cc(O)n(C)c1=S ZINC000095931549 169183178 /nfs/dbraw/zinc/18/31/78/169183178.db2.gz YPQJRSDLEFTIPE-UHFFFAOYSA-N 0 0 200.263 0.372 10 0 BCAERN CCCN1C(=O)c2ccc(N)cc2S1(=O)=O ZINC000052125736 169185180 /nfs/dbraw/zinc/18/51/80/169185180.db2.gz XEYAONWHVPTUMY-UHFFFAOYSA-N 0 0 240.284 0.823 10 0 BCAERN [O-][n+]1nc(NC2CC2)[n+]([O-])c2ccccc21 ZINC000150608967 183319286 /nfs/dbraw/zinc/31/92/86/183319286.db2.gz MBZHDHBBJKNQOK-UHFFFAOYSA-N 0 0 218.216 0.076 10 0 BCAERN S=C1N=c2cc(Br)cnc2=N1 ZINC000039706462 183312139 /nfs/dbraw/zinc/31/21/39/183312139.db2.gz JYFKDUOYLZLTMR-UHFFFAOYSA-N 0 0 228.074 0.382 10 0 BCAERN CCCNC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000078821495 169224384 /nfs/dbraw/zinc/22/43/84/169224384.db2.gz UOVAHZHQDSQYDE-UWVGGRQHSA-N 0 0 214.309 0.622 10 0 BCAERN CCCNC(=O)CN(C)C(=O)[C@H]([NH3+])[C@@H](C)CC ZINC000037799341 169218186 /nfs/dbraw/zinc/21/81/86/169218186.db2.gz JEPBFYMAVKSPGP-GXSJLCMTSA-N 0 0 243.351 0.344 10 0 BCAERN c1ccc(-c2noc([C@@H]3COCCN3)n2)nc1 ZINC000083075113 183385525 /nfs/dbraw/zinc/38/55/25/183385525.db2.gz QIXNOIVVRUHNPR-VIFPVBQESA-N 0 0 232.243 0.793 10 0 BCAERN CCCNC(=O)[C@@H](C)[NH2+][C@@H](CCC)C(=O)[O-] ZINC000036840010 169242571 /nfs/dbraw/zinc/24/25/71/169242571.db2.gz GFLDOTMANWQOHN-BDAKNGLRSA-N 0 0 230.308 0.744 10 0 BCAERN CCCNC(=O)[C@H](C)NCc1nc(C)no1 ZINC000038034701 169245795 /nfs/dbraw/zinc/24/57/95/169245795.db2.gz OESIJGRZBLLWDW-ZETCQYMHSA-N 0 0 226.280 0.382 10 0 BCAERN c1ccc(-c2nnc3n2CCNC3)nc1 ZINC000053709512 183384418 /nfs/dbraw/zinc/38/44/18/183384418.db2.gz WAFBITWNSGXAJU-UHFFFAOYSA-N 0 0 201.233 0.443 10 0 BCAERN c1cnn(-c2nnnn2-c2ccccc2)c1 ZINC000075321765 183387450 /nfs/dbraw/zinc/38/74/50/183387450.db2.gz CAUOXCXFXNDTAZ-UHFFFAOYSA-N 0 0 212.216 0.848 10 0 BCAERN CCCN[C@H](CO[C@@H]1CCOC1)C(=O)OCC ZINC000104110708 169289052 /nfs/dbraw/zinc/28/90/52/169289052.db2.gz JGCHERSCFCGWIV-GHMZBOCLSA-N 0 0 245.319 0.723 10 0 BCAERN CCCN[C@H](CN1CCCOCC1)C(=O)OC ZINC000061933550 169289506 /nfs/dbraw/zinc/28/95/06/169289506.db2.gz MPWPLENVMZUXAK-LLVKDONJSA-N 0 0 244.335 0.250 10 0 BCAERN CCCNS(=O)(=O)c1ccsc1CO ZINC000020595317 169273165 /nfs/dbraw/zinc/27/31/65/169273165.db2.gz UWAAXTNJUGRJOS-UHFFFAOYSA-N 0 0 235.330 0.929 10 0 BCAERN CCCO[C@@H]1CCCN(C(=O)C(=O)OCC)C1 ZINC000042426590 169310756 /nfs/dbraw/zinc/31/07/56/169310756.db2.gz PLVXIYSNCPASBN-SNVBAGLBSA-N 0 0 243.303 0.967 10 0 BCAERN CCCNc1n[nH]c2c1CS(=O)(=O)CC2 ZINC000062668384 169293568 /nfs/dbraw/zinc/29/35/68/169293568.db2.gz PBEMFHLMUBGZJZ-UHFFFAOYSA-N 0 0 229.305 0.703 10 0 BCAERN CCC[NH2+][C@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037182865 169293890 /nfs/dbraw/zinc/29/38/90/169293890.db2.gz IOAHERGAYRHJOD-LLVKDONJSA-N 0 0 212.293 0.535 10 0 BCAERN CCCNc1ccccc1C(=O)NCC(=O)NC ZINC000050751121 169294698 /nfs/dbraw/zinc/29/46/98/169294698.db2.gz FXHVYWNPCUEPEY-UHFFFAOYSA-N 0 0 249.314 0.984 10 0 BCAERN CCCS(=O)(=O)c1cnc(NC)nc1 ZINC000071494429 169334932 /nfs/dbraw/zinc/33/49/32/169334932.db2.gz QIQVOBSAQRXHAB-UHFFFAOYSA-N 0 0 215.278 0.702 10 0 BCAERN CCC[C@@H](C)N(C)C(=O)c1nc(N)n[nH]1 ZINC000055164944 169363827 /nfs/dbraw/zinc/36/38/27/169363827.db2.gz VORLIZMNHOZMFQ-ZCFIWIBFSA-N 0 0 211.269 0.648 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472249 169387815 /nfs/dbraw/zinc/38/78/15/169387815.db2.gz QQQSSQDBJDCNSD-RKDXNWHRSA-N 0 0 228.292 0.580 10 0 BCAERN c1cnn(C[C@H]2CN(Cc3cocn3)CCO2)c1 ZINC000191941767 183502452 /nfs/dbraw/zinc/50/24/52/183502452.db2.gz AGEOZPQBKOISNC-GFCCVEGCSA-N 0 0 248.286 0.772 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040472028 169388384 /nfs/dbraw/zinc/38/83/84/169388384.db2.gz CVSSLVZTBLGFFQ-DTWKUNHWSA-N 0 0 228.292 0.437 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040470284 169388590 /nfs/dbraw/zinc/38/85/90/169388590.db2.gz FRLZNELMANMCRJ-HTQZYQBOSA-N 0 0 214.265 0.189 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1CCCC[NH2+]1)C(=O)[O-] ZINC000040482969 169397254 /nfs/dbraw/zinc/39/72/54/169397254.db2.gz BWFYHSCMZRPBRL-DTWKUNHWSA-N 0 0 228.292 0.498 10 0 BCAERN CCC[C@@H](NC(=O)N(C)CC[NH+](C)C)C(=O)[O-] ZINC000104192325 169395551 /nfs/dbraw/zinc/39/55/51/169395551.db2.gz RRLHHCYKPNCCNL-SECBINFHSA-N 0 0 245.323 0.443 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)NC(C)(C)C)C(=O)[O-] ZINC000036839060 169399616 /nfs/dbraw/zinc/39/96/16/169399616.db2.gz WRPKWMADVWYYHP-MRVPVSSYSA-N 0 0 230.308 0.744 10 0 BCAERN COC[C@H](NCc1nnnn1C(C)C)C1CC1 ZINC000181578230 134338032 /nfs/dbraw/zinc/33/80/32/134338032.db2.gz BRUCCSUEXYOBAK-JTQLQIEISA-N 0 0 239.323 0.769 10 0 BCAERN CCC[C@@H]1NC(=O)N(C[C@H](C)C(N)=S)C1=O ZINC000036678249 169443272 /nfs/dbraw/zinc/44/32/72/169443272.db2.gz BTPDAZWTJYHPRM-BQBZGAKWSA-N 0 0 243.332 0.629 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]([NH3+])C[C@@]1(C)C(=O)[O-] ZINC000056958636 166656276 /nfs/dbraw/zinc/65/62/76/166656276.db2.gz JFFJAGQXSCMLKB-HQJQHLMTSA-N 0 0 244.291 0.798 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CC[C@@H](C)O1)C(N)=O ZINC000309298658 169507684 /nfs/dbraw/zinc/50/76/84/169507684.db2.gz LLQWQQFDGHQFJH-HRDYMLBCSA-N 0 0 228.292 0.324 10 0 BCAERN CCC[C@H](CCO)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000225026341 134353110 /nfs/dbraw/zinc/35/31/10/134353110.db2.gz XXSDXKAIOTXMMF-ZJUUUORDSA-N 0 0 242.319 0.037 10 0 BCAERN CCCn1c(N)c(NC(C)C)c(=O)n(C)c1=O ZINC000037737536 169614127 /nfs/dbraw/zinc/61/41/27/169614127.db2.gz VVKQTXLLHIQFQT-UHFFFAOYSA-N 0 0 240.307 0.360 10 0 BCAERN CCCn1nc(C(=O)NCCOC)ccc1=O ZINC000011781864 169624294 /nfs/dbraw/zinc/62/42/94/169624294.db2.gz SFBJMKLBOUFAGO-UHFFFAOYSA-N 0 0 239.275 0.030 10 0 BCAERN CCN(C(=O)N1CCOC[C@H]1C(N)=O)C(C)C ZINC000119196797 169641017 /nfs/dbraw/zinc/64/10/17/169641017.db2.gz XBGPLYSENUOKLC-VIFPVBQESA-N 0 0 243.307 0.023 10 0 BCAERN CCN(C(=O)[C@@H]1C[NH2+]C[C@@H]1C)[C@@H](C)CC(=O)[O-] ZINC000104227254 169649768 /nfs/dbraw/zinc/64/97/68/169649768.db2.gz CGVMWHVAABUVCU-LPEHRKFASA-N 0 0 242.319 0.554 10 0 BCAERN CCN(C(=O)[C@H]1CC[NH2+]C1)C(C)(C)C(=O)[O-] ZINC000062116943 169653907 /nfs/dbraw/zinc/65/39/07/169653907.db2.gz JUONPSYKEPKSAO-QMMMGPOBSA-N 0 0 228.292 0.308 10 0 BCAERN CCC[C@](C)(O)CNC(=O)N1CCOCC1 ZINC000226258488 134362553 /nfs/dbraw/zinc/36/25/53/134362553.db2.gz LTQZXRBGFWVXJP-NSHDSACASA-N 0 0 230.308 0.579 10 0 BCAERN CCCCOC(=O)[C@H](C)N1C[C@H](O)C[C@@H]1CO ZINC000185151085 134372517 /nfs/dbraw/zinc/37/25/17/134372517.db2.gz IDRKYPVRCALZKL-HBNTYKKESA-N 0 0 245.319 0.146 10 0 BCAERN Cc1cnn([C@@H]2CCCN(S(N)(=O)=O)C2)c1 ZINC000111361470 383858781 /nfs/dbraw/zinc/85/87/81/383858781.db2.gz ZXKJYKGFZSKPDF-SECBINFHSA-N 0 0 244.320 0.032 10 0 BCAERN CN1C(=O)CCCC[C@H]1C(=O)N1CCOCC1 ZINC000257180602 383863167 /nfs/dbraw/zinc/86/31/67/383863167.db2.gz LHVAWGLBMVRTRZ-JTQLQIEISA-N 0 0 240.303 0.246 10 0 BCAERN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1CS(N)(=O)=O ZINC000156969110 383864826 /nfs/dbraw/zinc/86/48/26/383864826.db2.gz WUGCIIOOGWFYEO-ULAWRXDQSA-N 0 0 207.295 0.334 10 0 BCAERN COc1cc(C#N)c([N+](=O)[O-])cc1C(N)=O ZINC000575645117 383871661 /nfs/dbraw/zinc/87/16/61/383871661.db2.gz CXSKOFVDALMKPJ-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)c2ccon2)C1 ZINC000112284542 383909650 /nfs/dbraw/zinc/90/96/50/383909650.db2.gz XTAKGOGRGDUWRH-MRVPVSSYSA-N 0 0 238.243 0.700 10 0 BCAERN CC(=O)N[C@@H](COC(C)=O)[C@@H](C)OC(C)=O ZINC000001594631 383909668 /nfs/dbraw/zinc/90/96/68/383909668.db2.gz YADOXUWHQQGDPR-LDWIPMOCSA-N 0 0 231.248 0.006 10 0 BCAERN O=C(OCc1ccccc1)N1C[C@@H]2NC(=O)[C@@H]2C1 ZINC000088613786 383917646 /nfs/dbraw/zinc/91/76/46/383917646.db2.gz JSHXMQVAEDTPND-MNOVXSKESA-N 0 0 246.266 0.753 10 0 BCAERN COC(=O)Nc1nc2cc(O)ccc2[nH]1 ZINC000000900518 383883763 /nfs/dbraw/zinc/88/37/63/383883763.db2.gz UINGPWWYGSJYAY-UHFFFAOYSA-N 0 0 207.189 0.869 10 0 in-vitro BCAERN CC/C=C/CNC(=O)[C@]1(OC)CCOC1 ZINC000295947602 383898317 /nfs/dbraw/zinc/89/83/17/383898317.db2.gz LPGRJQZODWFFKN-ZWNMCFTASA-N 0 0 213.277 0.874 10 0 BCAERN CCc1cc(C(=O)N2C[C@@H](F)C[C@H]2CO)[nH]n1 ZINC000334473494 383905413 /nfs/dbraw/zinc/90/54/13/383905413.db2.gz JIKZGFRJODCADI-CBAPKCEASA-N 0 0 241.266 0.517 10 0 BCAERN [NH3+][C@H]1CCN(c2ncccc2C(=O)[O-])C1 ZINC000050244353 383986235 /nfs/dbraw/zinc/98/62/35/383986235.db2.gz QYEOFACSGPIMBO-ZETCQYMHSA-N 0 0 207.233 0.317 10 0 BCAERN [NH3+][C@@H]1CCN(c2ccc(C(=O)[O-])cn2)C1 ZINC000050244352 383986688 /nfs/dbraw/zinc/98/66/88/383986688.db2.gz OGOXYDYKDFQDBO-MRVPVSSYSA-N 0 0 207.233 0.317 10 0 BCAERN O=C([O-])[C@@H](C1CCCC1)[NH+]1CCNCC1 ZINC000050272763 383988782 /nfs/dbraw/zinc/98/87/82/383988782.db2.gz CGOSAEWGDNXLJI-SNVBAGLBSA-N 0 0 212.293 0.535 10 0 BCAERN Cc1ccoc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112655737 383937200 /nfs/dbraw/zinc/93/72/00/383937200.db2.gz LTVJLYVMPHQURZ-SECBINFHSA-N 0 0 246.270 0.924 10 0 BCAERN CS[C@H](C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112648867 383937351 /nfs/dbraw/zinc/93/73/51/383937351.db2.gz OUEWROHWMOEWMM-SFYZADRCSA-N 0 0 240.332 0.461 10 0 BCAERN O=C(CC(F)(F)F)N[C@H]1CCc2ncnn2C1 ZINC000112661639 383938091 /nfs/dbraw/zinc/93/80/91/383938091.db2.gz CFSKELXUTJEUCS-LURJTMIESA-N 0 0 248.208 0.662 10 0 BCAERN CCCC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112656215 383939122 /nfs/dbraw/zinc/93/91/22/383939122.db2.gz BMAIIDZGJZZCAL-QMMMGPOBSA-N 0 0 208.265 0.509 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccc(=O)[nH]c1 ZINC000089151551 383939315 /nfs/dbraw/zinc/93/93/15/383939315.db2.gz JNVPFNRNZYHILI-WPRPVWTQSA-N 0 0 236.271 0.266 10 0 BCAERN CS(=O)(=O)Nc1ccc2nc[nH]c2n1 ZINC000089202899 383944437 /nfs/dbraw/zinc/94/44/37/383944437.db2.gz DOOCXEFAMLFXHN-UHFFFAOYSA-N 0 0 212.234 0.329 10 0 BCAERN CNS(=O)(=O)Cc1ccc2c(c1)NCC2 ZINC000089209804 383947436 /nfs/dbraw/zinc/94/74/36/383947436.db2.gz GPGKTACCYLMDGF-UHFFFAOYSA-N 0 0 226.301 0.704 10 0 BCAERN CCN(CC)c1nc(N)nc2n[nH]cc21 ZINC000089222412 383949464 /nfs/dbraw/zinc/94/94/64/383949464.db2.gz UJRXJMHBCHPOIA-UHFFFAOYSA-N 0 0 206.253 0.781 10 0 BCAERN COC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)OC ZINC000002566529 383976225 /nfs/dbraw/zinc/97/62/25/383976225.db2.gz HGUPYDNRFPCLSC-YWIQKCBGSA-N 0 0 214.217 0.126 10 0 BCAERN BrC1=CNN2C=CC=N[C@H]12 ZINC000068592186 384001841 /nfs/dbraw/zinc/00/18/41/384001841.db2.gz XQVXXULQNSIOCT-LURJTMIESA-N 0 0 200.039 0.967 10 0 BCAERN CCOc1cc(C#N)c(C(N)=O)c([N+](=O)[O-])c1 ZINC000575650196 384023616 /nfs/dbraw/zinc/02/36/16/384023616.db2.gz SXSSSJDPJSFMAI-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCOc1cc([N+](=O)[O-])c(C#N)cc1C(N)=O ZINC000575650008 384013797 /nfs/dbraw/zinc/01/37/97/384013797.db2.gz QRZNSUHCKKMUEW-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCOC(=O)CCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000070204393 384087321 /nfs/dbraw/zinc/08/73/21/384087321.db2.gz KZCRLUWMRKOZAI-NXEZZACHSA-N 0 0 243.303 0.966 10 0 BCAERN CNC(=O)N1CC[C@@H](Cc2nncn2C)C1 ZINC000257184047 384054933 /nfs/dbraw/zinc/05/49/33/384054933.db2.gz SWQUFKPVSPJLMT-QMMMGPOBSA-N 0 0 223.280 0.019 10 0 BCAERN CC(C)(C)OC(=O)[C@H]1CCN(N)C1=O ZINC000090612878 384061968 /nfs/dbraw/zinc/06/19/68/384061968.db2.gz BLJIDCITPFOIPI-LURJTMIESA-N 0 0 200.238 0.050 10 0 BCAERN CO[C@@H](C)C(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116122319 384117913 /nfs/dbraw/zinc/11/79/13/384117913.db2.gz WDYLAGCHGNEDPY-UWVGGRQHSA-N 0 0 237.303 0.771 10 0 BCAERN NS(=O)(=O)c1ccccc1[C@H](O)CF ZINC000039055774 384101373 /nfs/dbraw/zinc/10/13/73/384101373.db2.gz QPKMVNKCGLMBNL-SSDOTTSWSA-N 0 0 219.237 0.337 10 0 BCAERN CN(C)c1ccc(O)c(NS(N)(=O)=O)c1 ZINC000039121662 384105842 /nfs/dbraw/zinc/10/58/42/384105842.db2.gz LWJMPBPYDHANHL-UHFFFAOYSA-N 0 0 231.277 0.074 10 0 BCAERN CC(C)c1nc2nc(N)c(C(N)=O)cc2c(=O)[nH]1 ZINC000072416259 384111461 /nfs/dbraw/zinc/11/14/61/384111461.db2.gz ANOTVHCLTFISJA-UHFFFAOYSA-N 0 0 247.258 0.123 10 0 BCAERN Nc1nc(Nc2ccccc2)[nH]c(=O)c1C=O ZINC000072416230 384114502 /nfs/dbraw/zinc/11/45/02/384114502.db2.gz ZUKOUOUDRHWHAJ-UHFFFAOYSA-N 0 0 230.227 0.908 10 0 BCAERN COCCC(=O)N1CCC2(CC[C@H]2O)CC1 ZINC000257194682 384137117 /nfs/dbraw/zinc/13/71/17/384137117.db2.gz UMYJWBCYTLNZBL-SNVBAGLBSA-N 0 0 227.304 0.786 10 0 BCAERN NS(=O)(=O)c1ccc(OC[C@H]2CO2)cc1 ZINC000091365920 384122820 /nfs/dbraw/zinc/12/28/20/384122820.db2.gz QBDDIJBYUDVEFU-QMMMGPOBSA-N 0 0 229.257 0.112 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1C=CS(=O)(=O)C1 ZINC000040166698 384128219 /nfs/dbraw/zinc/12/82/19/384128219.db2.gz YNVKZWXOINQFRR-ZETCQYMHSA-N 0 0 233.289 0.822 10 0 BCAERN COC(=O)c1cnn2c1ncc1c(=O)[nH]ccc12 ZINC000072417332 384141129 /nfs/dbraw/zinc/14/11/29/384141129.db2.gz IXMZXYGJFLQFBU-UHFFFAOYSA-N 0 0 244.210 0.357 10 0 BCAERN CCO[C@@]1(C(=O)N2CC=CCC2)CCOC1 ZINC000401862825 384163384 /nfs/dbraw/zinc/16/33/84/384163384.db2.gz REYPIJMMZWUAIX-LBPRGKRZSA-N 0 0 225.288 0.971 10 0 BCAERN CCO[C@]1(C(=O)N2CC=CCC2)CCOC1 ZINC000401862823 384163545 /nfs/dbraw/zinc/16/35/45/384163545.db2.gz REYPIJMMZWUAIX-GFCCVEGCSA-N 0 0 225.288 0.971 10 0 BCAERN Cc1cnn(CCNC(=O)[C@H]2CCCOC2)c1 ZINC000117815917 384181205 /nfs/dbraw/zinc/18/12/05/384181205.db2.gz RNGHOUNDOWGXGN-NSHDSACASA-N 0 0 237.303 0.734 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccn[nH]2)c1 ZINC000117818678 384181652 /nfs/dbraw/zinc/18/16/52/384181652.db2.gz OSNUSDCQXDPIPC-UHFFFAOYSA-N 0 0 219.248 0.345 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCC[C@H]1C1CC1 ZINC000363384357 384232878 /nfs/dbraw/zinc/23/28/78/384232878.db2.gz JJXZYWTZPZJSHJ-ZJUUUORDSA-N 0 0 222.288 0.524 10 0 BCAERN Nc1snnc1CN1CCC[C@@H]1CO ZINC000050816560 384234917 /nfs/dbraw/zinc/23/49/17/384234917.db2.gz ZFHFEIAVYCPLJP-ZCFIWIBFSA-N 0 0 214.294 0.077 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCC(=O)N[C@@H]2C)no1 ZINC000282298368 384218419 /nfs/dbraw/zinc/21/84/19/384218419.db2.gz YWSQWJULISHCQZ-HTQZYQBOSA-N 0 0 237.259 0.380 10 0 BCAERN Cc1cnc(NC[C@@H]2CN(C)CCO2)nc1C ZINC000133003684 384220231 /nfs/dbraw/zinc/22/02/31/384220231.db2.gz WBHHNTACGQAVMC-LLVKDONJSA-N 0 0 236.319 0.836 10 0 BCAERN CC(C)[C@@H]1CCCN1C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643636976 384226903 /nfs/dbraw/zinc/22/69/03/384226903.db2.gz MFBKUZCUKKOSBC-NEPJUHHUSA-N 0 0 240.347 0.869 10 0 BCAERN Cc1c(CNC(=O)[C@@H]2CC[C@@H](C)O2)cnn1C ZINC000119303507 384256805 /nfs/dbraw/zinc/25/68/05/384256805.db2.gz RRYWYCLIMKUISN-KCJUWKMLSA-N 0 0 237.303 0.912 10 0 BCAERN CCCNS(=O)(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000644166773 384259660 /nfs/dbraw/zinc/25/96/60/384259660.db2.gz RDFFSEQGHAUSTF-DTWKUNHWSA-N 0 0 236.337 0.124 10 0 BCAERN O=C1N[C@@H](c2ccccc2)N2CCOC[C@@H]12 ZINC000093884094 384277891 /nfs/dbraw/zinc/27/78/91/384277891.db2.gz JJYZRHQNUHCSGF-WDEREUQCSA-N 0 0 218.256 0.516 10 0 BCAERN Cc1ccc([C@H]2NC(=O)[C@@H]3COCCN32)o1 ZINC000093883862 384277913 /nfs/dbraw/zinc/27/79/13/384277913.db2.gz OMPJJYVMGJCKRP-WPRPVWTQSA-N 0 0 222.244 0.417 10 0 BCAERN Cc1nc(N)nc(N[C@H](C)[C@@H]2CCCO2)n1 ZINC000304399683 384266458 /nfs/dbraw/zinc/26/64/58/384266458.db2.gz ANICWWPIYMAJMH-SVRRBLITSA-N 0 0 223.280 0.742 10 0 BCAERN Cc1nc(N)nc(N[C@@H](C)[C@@H]2CCCO2)n1 ZINC000304399684 384268306 /nfs/dbraw/zinc/26/83/06/384268306.db2.gz ANICWWPIYMAJMH-XPUUQOCRSA-N 0 0 223.280 0.742 10 0 BCAERN Cn1nnc2c1ncnc2NCc1ccco1 ZINC000004941887 384270539 /nfs/dbraw/zinc/27/05/39/384270539.db2.gz AIRFYBJOYMNPJS-UHFFFAOYSA-N 0 0 230.231 0.963 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1ccc(Cl)cc1 ZINC000075625746 384271728 /nfs/dbraw/zinc/27/17/28/384271728.db2.gz MDXJWNHZBCAKNQ-YUMQZZPRSA-N 0 0 215.636 0.785 10 0 BCAERN Cc1ccc([C@H]2NC(=O)[C@H]3COCCN32)o1 ZINC000093883860 384278148 /nfs/dbraw/zinc/27/81/48/384278148.db2.gz OMPJJYVMGJCKRP-SCZZXKLOSA-N 0 0 222.244 0.417 10 0 BCAERN CCc1ccc([C@H]2NC(=O)[C@@H]3COCCN32)o1 ZINC000093884067 384275801 /nfs/dbraw/zinc/27/58/01/384275801.db2.gz HFPOYUCGVOZQKV-ONGXEEELSA-N 0 0 236.271 0.671 10 0 BCAERN O=C1N[C@H](c2ccsc2)N2CCOC[C@H]12 ZINC000093885149 384276588 /nfs/dbraw/zinc/27/65/88/384276588.db2.gz XHOCUECQBPSJCY-BDAKNGLRSA-N 0 0 224.285 0.577 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](CC)[C@@H](C)O)CCOC1 ZINC000401941542 384318775 /nfs/dbraw/zinc/31/87/75/384318775.db2.gz SQLZDPURTIIBOE-CKYFFXLPSA-N 0 0 245.319 0.458 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](CC)[C@H](C)O)CCOC1 ZINC000401941546 384319301 /nfs/dbraw/zinc/31/93/01/384319301.db2.gz SQLZDPURTIIBOE-JBLDHEPKSA-N 0 0 245.319 0.458 10 0 BCAERN CN(Cc1nccs1)C(=O)[C@H]1CNC(=O)C1 ZINC000173848859 384279063 /nfs/dbraw/zinc/27/90/63/384279063.db2.gz NXCDLLMARNLFJK-SSDOTTSWSA-N 0 0 239.300 0.238 10 0 BCAERN Cn1cncc1C(=O)NC[C@H](O)C(C)(C)C ZINC000289864808 384288065 /nfs/dbraw/zinc/28/80/65/384288065.db2.gz QXKVQIWIAGABDS-VIFPVBQESA-N 0 0 225.292 0.557 10 0 BCAERN COC(=O)[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000300239753 384336868 /nfs/dbraw/zinc/33/68/68/384336868.db2.gz DPOAHBYLBJQJQW-VGMNWLOBSA-N 0 0 229.276 0.073 10 0 BCAERN C[S@@](=O)c1cccc([S@@](C)=O)n1 ZINC000004403322 384347652 /nfs/dbraw/zinc/34/76/52/384347652.db2.gz ZKTCTWPPXRRYPD-RYUDHWBXSA-N 0 0 203.288 0.556 10 0 BCAERN C[N-]S(=O)(=O)c1nc2ccccc2o1 ZINC000095076011 384350404 /nfs/dbraw/zinc/35/04/04/384350404.db2.gz ZSPTXDIRSNPUGF-UHFFFAOYSA-N 0 0 212.230 0.736 10 0 BCAERN COC(=O)C[C@@H](O)[C@H]1COc2ccccc2O1 ZINC000095076233 384353569 /nfs/dbraw/zinc/35/35/69/384353569.db2.gz JLLZWHABSHWSGD-LDYMZIIASA-N 0 0 238.239 0.750 10 0 BCAERN OC[C@@H]1CCCCN1c1ncc(F)cn1 ZINC000095078472 384355651 /nfs/dbraw/zinc/35/56/51/384355651.db2.gz XCHXTRCXZFCWQX-VIFPVBQESA-N 0 0 211.240 0.967 10 0 BCAERN O=C(CN1CCC[C@H]1CO)c1ccccn1 ZINC000095078618 384356596 /nfs/dbraw/zinc/35/65/96/384356596.db2.gz CTSSVAYULLLSSD-JTQLQIEISA-N 0 0 220.272 0.721 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2ncccc2N)C1 ZINC000401973924 384358566 /nfs/dbraw/zinc/35/85/66/384358566.db2.gz DPLOSPKLYMXLDJ-IUCAKERBSA-N 0 0 235.287 0.507 10 0 BCAERN Cc1ccnc(N2CC[NH2+][C@@H](C(=O)[O-])C2)c1 ZINC000095089787 384359851 /nfs/dbraw/zinc/35/98/51/384359851.db2.gz DHNOEHMPLYOCBQ-SECBINFHSA-N 0 0 221.260 0.253 10 0 BCAERN CC(C)(C)OC(=O)N1CC([C@@H](O)CCO)C1 ZINC000095083016 384360230 /nfs/dbraw/zinc/36/02/30/384360230.db2.gz AANPJUWJDRVFGG-VIFPVBQESA-N 0 0 231.292 0.597 10 0 BCAERN Cc1ccc(N2CC[NH2+][C@@H](C(=O)[O-])C2)nc1 ZINC000095090423 384360479 /nfs/dbraw/zinc/36/04/79/384360479.db2.gz KXPNTDIHEUMUGF-SECBINFHSA-N 0 0 221.260 0.253 10 0 BCAERN CC(=O)N1CCC2(CC[N@H+](CC(=O)[O-])C2)CC1 ZINC000095082841 384360952 /nfs/dbraw/zinc/36/09/52/384360952.db2.gz OHRALUBSPJFTKK-UHFFFAOYSA-N 0 0 240.303 0.405 10 0 BCAERN CC(C)(C)OC(=O)NCc1nccc(=O)[nH]1 ZINC000095093260 384363984 /nfs/dbraw/zinc/36/39/84/384363984.db2.gz GFXUHFCSLSPGKZ-UHFFFAOYSA-N 0 0 225.248 0.795 10 0 BCAERN COC(=O)C(Cc1ccco1)C(=O)OC ZINC000095347633 384368132 /nfs/dbraw/zinc/36/81/32/384368132.db2.gz ADKNNRSNACQMOB-UHFFFAOYSA-N 0 0 212.201 0.784 10 0 BCAERN COC(=O)c1cc(Br)c(N)nn1 ZINC000077020728 384392972 /nfs/dbraw/zinc/39/29/72/384392972.db2.gz QGABZYMDYXDFOC-UHFFFAOYSA-N 0 0 232.037 0.608 10 0 BCAERN Cc1ccnc(N(C)CC2CC(O)C2)n1 ZINC000084453527 384398313 /nfs/dbraw/zinc/39/83/13/384398313.db2.gz QJNBYAGCOYYPFE-UHFFFAOYSA-N 0 0 207.277 0.992 10 0 BCAERN CCOC(=O)N1CCO[C@@H](CCO)C1 ZINC000616675582 384412070 /nfs/dbraw/zinc/41/20/70/384412070.db2.gz HCHNNYIPUVNYPI-QMMMGPOBSA-N 0 0 203.238 0.226 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1ccc(F)nc1 ZINC000135098197 384412463 /nfs/dbraw/zinc/41/24/63/384412463.db2.gz JXSQCPRVWBNFSS-YUMQZZPRSA-N 0 0 238.218 0.968 10 0 BCAERN COC(=O)N1CCC2(CCNC(=O)C2)CC1 ZINC000095937842 384416861 /nfs/dbraw/zinc/41/68/61/384416861.db2.gz BNKKMQBBRZXZRG-UHFFFAOYSA-N 0 0 226.276 0.745 10 0 BCAERN C[C@@H](CNC(=O)[C@@H]1C[NH2+]CCOC1)C1CC1 ZINC000643658059 384375329 /nfs/dbraw/zinc/37/53/29/384375329.db2.gz ODFRBHXBNBEGRZ-GXSJLCMTSA-N 0 0 226.320 0.385 10 0 BCAERN CNS(=O)(=O)c1c(N)cccc1F ZINC000045147356 384379161 /nfs/dbraw/zinc/37/91/61/384379161.db2.gz KZTGGZYRLPDQLX-UHFFFAOYSA-N 0 0 204.226 0.316 10 0 BCAERN Cc1c(C[NH2+][C@@H](C)CC[S@@](C)=O)cnn1C ZINC000160164541 384391010 /nfs/dbraw/zinc/39/10/10/384391010.db2.gz CMLYBSVASBIZKH-FVMDXXJSSA-N 0 0 243.376 0.975 10 0 BCAERN COCC(=O)NC[C@@H]1CCO[C@@H]1C(C)C ZINC000487971010 533064757 /nfs/dbraw/zinc/06/47/57/533064757.db2.gz JCWUAVBBBLFTKA-GXSJLCMTSA-N 0 0 215.293 0.810 10 0 BCAERN CC(C)(C)OC(=O)[C@@H]1C[C@@H](O)CCN1 ZINC000083263349 384445132 /nfs/dbraw/zinc/44/51/32/384445132.db2.gz IIAIUFFONBIUMS-YUMQZZPRSA-N 0 0 201.266 0.441 10 0 BCAERN c1cnn(C[C@H]2CN(Cc3cc[nH]n3)CCO2)c1 ZINC000122326317 384475871 /nfs/dbraw/zinc/47/58/71/384475871.db2.gz AHTCCLRFKHWJAP-GFCCVEGCSA-N 0 0 247.302 0.507 10 0 BCAERN COC(=O)c1cncc(N[C@H]2CCO[C@@H]2C)n1 ZINC000149925368 384484662 /nfs/dbraw/zinc/48/46/62/384484662.db2.gz QMHOTUJDAIILJM-SFYZADRCSA-N 0 0 237.259 0.853 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CSC2(C)C)CCOC1 ZINC000334399437 384484781 /nfs/dbraw/zinc/48/47/81/384484781.db2.gz MJJULUYJQBTSHG-LDYMZIIASA-N 0 0 245.344 0.802 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)NC(C)(C)C ZINC000335753209 384495394 /nfs/dbraw/zinc/49/53/94/384495394.db2.gz JWRXGSYBYVWKGG-SFYZADRCSA-N 0 0 227.308 0.751 10 0 BCAERN CO[C@@]1(C(=O)NC[C@H]2CCCS2)CCOC1 ZINC000352985030 384497792 /nfs/dbraw/zinc/49/77/92/384497792.db2.gz DZFQXWWUESOGAY-KOLCDFICSA-N 0 0 245.344 0.804 10 0 BCAERN COC[C@@H](C)C(=O)NCCCO[C@H]1CCOC1 ZINC000150818719 384510147 /nfs/dbraw/zinc/51/01/47/384510147.db2.gz JBYJTUMNABXCGH-MNOVXSKESA-N 0 0 245.319 0.581 10 0 BCAERN COC[C@@H](C)C(=O)NCCCO[C@@H]1CCOC1 ZINC000150818674 384510483 /nfs/dbraw/zinc/51/04/83/384510483.db2.gz JBYJTUMNABXCGH-GHMZBOCLSA-N 0 0 245.319 0.581 10 0 BCAERN CC(=O)N[C@@H]1Cc2c(cccc2O)C1=O ZINC000164081269 384534209 /nfs/dbraw/zinc/53/42/09/384534209.db2.gz XRYZJSDYGLCWOM-SECBINFHSA-N 0 0 205.213 0.636 10 0 BCAERN Cc1nc(N)nc(NC[C@H]2CCCC[C@H]2O)n1 ZINC000302656209 384544065 /nfs/dbraw/zinc/54/40/65/384544065.db2.gz XALGLGSZWNMXMR-RKDXNWHRSA-N 0 0 237.307 0.725 10 0 BCAERN CC[C@H](Nc1nc(CCOC)ns1)C(N)=O ZINC000309717381 384550883 /nfs/dbraw/zinc/55/08/83/384550883.db2.gz UKLISDBYUKQKJS-LURJTMIESA-N 0 0 244.320 0.403 10 0 BCAERN CCN(CC)c1ncnc2n[nH]c(N)c21 ZINC000019945856 384559581 /nfs/dbraw/zinc/55/95/81/384559581.db2.gz CXRRFPQYZWAGKW-UHFFFAOYSA-N 0 0 206.253 0.781 10 0 BCAERN Cc1ccc(NC(=O)C(=O)N[C@H]2C[C@H]2C)cn1 ZINC000162358132 384604522 /nfs/dbraw/zinc/60/45/22/384604522.db2.gz DLTLSLPZPUVNNX-XCBNKYQSSA-N 0 0 233.271 0.853 10 0 BCAERN COC(=O)[C@@H](NC(=O)CC(C)=O)c1ccccc1 ZINC000050512607 384633099 /nfs/dbraw/zinc/63/30/99/384633099.db2.gz RTBXKVQLAMSPRX-LBPRGKRZSA-N 0 0 249.266 0.996 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)C ZINC000103428789 384623109 /nfs/dbraw/zinc/62/31/09/384623109.db2.gz PCVYMYJMRDBNKT-UWVGGRQHSA-N 0 0 242.319 0.348 10 0 BCAERN Cc1ncsc1C(=O)NCC1CC(O)C1 ZINC000084447085 384623781 /nfs/dbraw/zinc/62/37/81/384623781.db2.gz PDZQCAOWMSVDDE-UHFFFAOYSA-N 0 0 226.301 0.952 10 0 BCAERN COC(=O)CNC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000100223931 384624225 /nfs/dbraw/zinc/62/42/25/384624225.db2.gz ICXGNIIWSXHZKW-DJLDLDEBSA-N 0 0 209.245 0.488 10 0 BCAERN CO[C@]1(C(=O)N2CCC(C)(O)CC2)CCOC1 ZINC000356312936 384625519 /nfs/dbraw/zinc/62/55/19/384625519.db2.gz IEGXPBIXEPEDSR-GFCCVEGCSA-N 0 0 243.303 0.165 10 0 BCAERN Nc1cnccc1S(=O)(=O)C(F)F ZINC000050472194 384627495 /nfs/dbraw/zinc/62/74/95/384627495.db2.gz QOJULAQUAYZSIF-UHFFFAOYSA-N 0 0 208.189 0.660 10 0 BCAERN O=C([O-])[C@H]1CC[C@]2(CC[N@@H+](CCO)C2)C1 ZINC000100283085 384632043 /nfs/dbraw/zinc/63/20/43/384632043.db2.gz PVXFVGNZJZGZRR-ONGXEEELSA-N 0 0 213.277 0.556 10 0 BCAERN NN1CCN(C(=O)OCc2ccccc2)CC1 ZINC000098180646 384601976 /nfs/dbraw/zinc/60/19/76/384601976.db2.gz RXPNZFUBAPITJA-UHFFFAOYSA-N 0 0 235.287 0.815 10 0 BCAERN COC(=O)[C@@H](C)NCc1cnn(C)c1C ZINC000086552014 384663089 /nfs/dbraw/zinc/66/30/89/384663089.db2.gz WIOABGJVRSKPPP-SSDOTTSWSA-N 0 0 211.265 0.380 10 0 BCAERN COC(=O)CN[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000309623820 384666326 /nfs/dbraw/zinc/66/63/26/384666326.db2.gz FWVDIUSKDSNZSA-RKDXNWHRSA-N 0 0 249.332 0.105 10 0 BCAERN C[S@](=O)(=S)OCc1ccc(CO)cc1 ZINC000100390839 384637640 /nfs/dbraw/zinc/63/76/40/384637640.db2.gz QPEGENFRUKPYRV-CQSZACIVSA-N 0 0 232.326 0.987 10 0 BCAERN CC(C)[C@@H](N)c1nc(-c2nc[nH]n2)no1 ZINC000021013754 384645529 /nfs/dbraw/zinc/64/55/29/384645529.db2.gz SZOWEFTYJJMKOA-RXMQYKEDSA-N 0 0 208.225 0.511 10 0 BCAERN CNc1snnc1CN1CC[C@H](O)C1 ZINC000061711587 384675266 /nfs/dbraw/zinc/67/52/66/384675266.db2.gz DVTQRYRJJDEIFD-LURJTMIESA-N 0 0 214.294 0.146 10 0 BCAERN COC(=O)Cc1cc(O)ccc1C(=O)OC ZINC000082291443 384662035 /nfs/dbraw/zinc/66/20/35/384662035.db2.gz HEEWRENZJVZEIX-UHFFFAOYSA-N 0 0 224.212 0.894 10 0 BCAERN CC(C)CC(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000335913407 384678721 /nfs/dbraw/zinc/67/87/21/384678721.db2.gz XHAXUWPWWVMTON-DTWKUNHWSA-N 0 0 212.293 0.816 10 0 BCAERN O=Cc1[nH]c(=O)ccc1Br ZINC000082913464 384728271 /nfs/dbraw/zinc/72/82/71/384728271.db2.gz FIURGVMDHRUKGM-UHFFFAOYSA-N 0 0 202.007 0.950 10 0 BCAERN CO[C@@]1(C(=O)N2CC[C@H](C)C2)CCOC1 ZINC000335372372 384699702 /nfs/dbraw/zinc/69/97/02/384699702.db2.gz VSTHHGCMJAFQJL-ONGXEEELSA-N 0 0 213.277 0.660 10 0 BCAERN CC(=O)O[C@@H]1C[C@@H](c2cccnc2)N(C)C1=O ZINC000022060429 384727282 /nfs/dbraw/zinc/72/72/82/384727282.db2.gz ZCLBVMFGRVMSHK-WDEREUQCSA-N 0 0 234.255 0.917 10 0 in-vitro BCAERN CCSCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000300913959 384707478 /nfs/dbraw/zinc/70/74/78/384707478.db2.gz KHCYIWCGRUDNCO-QMMMGPOBSA-N 0 0 230.333 0.382 10 0 BCAERN COC[C@H](C)N1CCO[C@H](Cn2cccn2)C1 ZINC000173694888 384709941 /nfs/dbraw/zinc/70/99/41/384709941.db2.gz UXBKIMAZEAGMKS-RYUDHWBXSA-N 0 0 239.319 0.619 10 0 BCAERN COC[C@@H](C)N1CCO[C@H](Cn2cccn2)C1 ZINC000173694900 384710430 /nfs/dbraw/zinc/71/04/30/384710430.db2.gz UXBKIMAZEAGMKS-NEPJUHHUSA-N 0 0 239.319 0.619 10 0 BCAERN COCCCC[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000643879187 384721288 /nfs/dbraw/zinc/72/12/88/384721288.db2.gz MKIFHVVAUJEMCQ-GFCCVEGCSA-N 0 0 245.319 0.979 10 0 BCAERN CC[NH+](CC)[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000643871722 384722303 /nfs/dbraw/zinc/72/23/03/384722303.db2.gz GORQWKFKTHIQDC-SNVBAGLBSA-N 0 0 242.319 0.794 10 0 BCAERN CCOc1cc(NCc2ncnn2C)ncn1 ZINC000125989130 384722920 /nfs/dbraw/zinc/72/29/20/384722920.db2.gz HVUFGLPJMBAOCW-UHFFFAOYSA-N 0 0 234.263 0.616 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H]1CCSC1 ZINC000308453981 384728494 /nfs/dbraw/zinc/72/84/94/384728494.db2.gz FKXHCRXBANUFBU-HTQZYQBOSA-N 0 0 203.307 0.891 10 0 BCAERN C[C@H](O)CCNC(=O)c1ccc(O)cc1O ZINC000082994183 384733401 /nfs/dbraw/zinc/73/34/01/384733401.db2.gz VNTISTJBMGSEKH-ZETCQYMHSA-N 0 0 225.244 0.599 10 0 BCAERN O=C1CCC(CO)(c2cnccn2)CC1 ZINC000144658031 384761523 /nfs/dbraw/zinc/76/15/23/384761523.db2.gz NRYRLAQAYGJIOP-UHFFFAOYSA-N 0 0 206.245 0.850 10 0 BCAERN CN(C)Cc1nnc([C@H]2CCCCN2)o1 ZINC000083346304 384761762 /nfs/dbraw/zinc/76/17/62/384761762.db2.gz ZUFPGMHAVBBURQ-MRVPVSSYSA-N 0 0 210.281 0.946 10 0 BCAERN COC[C@H](C)C(=O)NCCCn1cccn1 ZINC000103373888 384764480 /nfs/dbraw/zinc/76/44/80/384764480.db2.gz TXXWGXWQCVHOMU-JTQLQIEISA-N 0 0 225.292 0.672 10 0 BCAERN COC[C@@H](O)CN(C)c1cccc(F)n1 ZINC000042527440 384817791 /nfs/dbraw/zinc/81/77/91/384817791.db2.gz PGFIXUQTWQKKGA-QMMMGPOBSA-N 0 0 214.240 0.664 10 0 BCAERN Nc1nn(CCCO)cc1Br ZINC000043444294 384818109 /nfs/dbraw/zinc/81/81/09/384818109.db2.gz YKWYMTXLMSFIGV-UHFFFAOYSA-N 0 0 220.070 0.610 10 0 BCAERN COCc1ccc(CS(N)(=O)=O)cc1 ZINC000083969850 384826131 /nfs/dbraw/zinc/82/61/31/384826131.db2.gz QTUUTVMEZCJTMW-UHFFFAOYSA-N 0 0 215.274 0.622 10 0 BCAERN Cc1ccnc(N2CC[NH2+]C[C@@H]2C(=O)[O-])c1 ZINC000084024815 384829469 /nfs/dbraw/zinc/82/94/69/384829469.db2.gz NNRVWHYEVYXBGD-SECBINFHSA-N 0 0 221.260 0.253 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CCN1c1nccs1 ZINC000084024853 384830040 /nfs/dbraw/zinc/83/00/40/384830040.db2.gz YUVOJFWEAOODFL-ZCFIWIBFSA-N 0 0 213.262 0.006 10 0 BCAERN CCS(=O)(=O)N1CCC[C@]1(C)C(=O)OC ZINC000188200488 384834819 /nfs/dbraw/zinc/83/48/19/384834819.db2.gz RWDNIPMIJHKUMY-SECBINFHSA-N 0 0 235.305 0.364 10 0 BCAERN COC[C@@H](CCO)[NH2+]Cc1cnn(C)c1C ZINC000126254930 384782199 /nfs/dbraw/zinc/78/21/99/384782199.db2.gz ARKOAKUVVZTZCF-LLVKDONJSA-N 0 0 227.308 0.216 10 0 BCAERN C/C=C\CS(=O)(=O)Cc1nnnn1C(C)C ZINC000255566996 384836219 /nfs/dbraw/zinc/83/62/19/384836219.db2.gz INSQHEYFTYEEDD-PLNGDYQASA-N 0 0 244.320 0.745 10 0 BCAERN CS(=O)(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000306696860 384804052 /nfs/dbraw/zinc/80/40/52/384804052.db2.gz YFUGHCGLGYYKAV-DJLDLDEBSA-N 0 0 219.306 0.039 10 0 BCAERN CCC[C@H]([NH3+])C(=O)N[C@@H](CCC)c1nnn[n-]1 ZINC000236908318 384806354 /nfs/dbraw/zinc/80/63/54/384806354.db2.gz HXEMGKOUIGWWLG-YUMQZZPRSA-N 0 0 240.311 0.285 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@@H](O)C(C)C)CCOC1 ZINC000401536213 384807891 /nfs/dbraw/zinc/80/78/91/384807891.db2.gz FEUCBXBXZSWRNY-PWSUYJOCSA-N 0 0 245.319 0.315 10 0 BCAERN CC(=O)N[C@H]1COc2cc3c(cc2C1)OCCO3 ZINC000013781836 384872661 /nfs/dbraw/zinc/87/26/61/384872661.db2.gz SRFXVRNFHNICRI-SNVBAGLBSA-N 0 0 249.266 0.897 10 0 BCAERN Cc1nocc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000402504249 384875227 /nfs/dbraw/zinc/87/52/27/384875227.db2.gz AASWSLRGTWFUIK-CBAPKCEASA-N 0 0 237.259 0.380 10 0 BCAERN Cc1ccnc(NCc2ncnn2C)n1 ZINC000301467378 384876091 /nfs/dbraw/zinc/87/60/91/384876091.db2.gz YCPUXXHOMYQGQK-UHFFFAOYSA-N 0 0 204.237 0.526 10 0 BCAERN CN1CCN(c2ccc(N)c(N)c2F)CC1 ZINC000072266101 384884184 /nfs/dbraw/zinc/88/41/84/384884184.db2.gz KOZRFVAOQYOQPI-UHFFFAOYSA-N 0 0 224.283 0.742 10 0 BCAERN Cc1cnn([C@H]2CCCN(CC(N)=O)C2)c1 ZINC000105899917 384888155 /nfs/dbraw/zinc/88/81/55/384888155.db2.gz UUNRTYSCBFWPNH-JTQLQIEISA-N 0 0 222.292 0.314 10 0 BCAERN CCC(=O)CCCSC[C@@H](O)CO ZINC000183890209 384842308 /nfs/dbraw/zinc/84/23/08/384842308.db2.gz QPLUKRFILHQHPB-VIFPVBQESA-N 0 0 206.307 0.832 10 0 BCAERN [NH3+]Cc1nc(COc2ccc(F)cc2)n[nH]1 ZINC000072236516 384842975 /nfs/dbraw/zinc/84/29/75/384842975.db2.gz OLDQKLQXIHFMQB-UHFFFAOYSA-N 0 0 222.223 0.982 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)c2ccncc2)C1 ZINC000310117723 384848363 /nfs/dbraw/zinc/84/83/63/384848363.db2.gz HMXYQJVCZHHSCA-MNOVXSKESA-N 0 0 236.271 0.303 10 0 BCAERN Cn1nccc1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000084224583 384849122 /nfs/dbraw/zinc/84/91/22/384849122.db2.gz RURLNYHBXRCGTO-WPRPVWTQSA-N 0 0 223.276 0.311 10 0 BCAERN COC(=O)C(NC(=O)OC(C)(C)C)=C(C)O ZINC000084248433 384853544 /nfs/dbraw/zinc/85/35/44/384853544.db2.gz PXEVTLSNKSGQTC-SSDOTTSWSA-N 0 0 231.248 0.642 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)[C@H](C)CO)CCOC1 ZINC000401550931 384858518 /nfs/dbraw/zinc/85/85/18/384858518.db2.gz PHHVOCCZZXXIGC-CKYFFXLPSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CC=CCC2)C1 ZINC000310157121 384864956 /nfs/dbraw/zinc/86/49/56/384864956.db2.gz QLCNZYGVDISLAS-GRYCIOLGSA-N 0 0 239.315 0.951 10 0 BCAERN Cc1cnn([C@H]2CCCN([C@@H](C)C(N)=O)C2)c1 ZINC000105899450 384889322 /nfs/dbraw/zinc/88/93/22/384889322.db2.gz SHNYOERQCSLGHX-QWRGUYRKSA-N 0 0 236.319 0.702 10 0 BCAERN CCO[C@]1(C(=O)N(C)CC[C@H](C)O)CCOC1 ZINC000401563880 384890340 /nfs/dbraw/zinc/89/03/40/384890340.db2.gz ZIOCDLATTOILEJ-CMPLNLGQSA-N 0 0 245.319 0.411 10 0 BCAERN CC1(CC(=O)N2CCO[C@@H](CO)C2)CC1 ZINC000336113739 384907388 /nfs/dbraw/zinc/90/73/88/384907388.db2.gz MTDJEPBLODHWPB-SECBINFHSA-N 0 0 213.277 0.396 10 0 BCAERN C[C@@H]1CSCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643695687 384911776 /nfs/dbraw/zinc/91/17/76/384911776.db2.gz WSMVYNBTKXZIFD-ZJUUUORDSA-N 0 0 244.360 0.186 10 0 BCAERN C[C@H](NC(=O)c1cnn(C)c1)[C@@H]1CCCO1 ZINC000027872364 384918096 /nfs/dbraw/zinc/91/80/96/384918096.db2.gz PBCZSHZVGXMWQA-WPRPVWTQSA-N 0 0 223.276 0.717 10 0 BCAERN Cc1cnc(NCc2ncnn2C)nc1C ZINC000301907999 384946121 /nfs/dbraw/zinc/94/61/21/384946121.db2.gz RGSHRCNGDAGTHW-UHFFFAOYSA-N 0 0 218.264 0.834 10 0 BCAERN CN(C)c1nccnc1NCC(F)(F)CO ZINC000302226436 384967937 /nfs/dbraw/zinc/96/79/37/384967937.db2.gz WCKCSFVUUSGHBI-UHFFFAOYSA-N 0 0 232.234 0.582 10 0 BCAERN CN(C)c1nccnc1NCC1(C)COC1 ZINC000302185506 384978522 /nfs/dbraw/zinc/97/85/22/384978522.db2.gz HHFNSNIHUJMDFB-UHFFFAOYSA-N 0 0 222.292 0.991 10 0 BCAERN OC[C@@H]1CN(c2ccc(Cl)cn2)CCO1 ZINC000086831504 385051207 /nfs/dbraw/zinc/05/12/07/385051207.db2.gz WEJAJJSEZNAHJH-VIFPVBQESA-N 0 0 228.679 0.933 10 0 BCAERN NCC(F)(F)CNc1ccnc(C(N)=O)c1 ZINC000164927140 385051843 /nfs/dbraw/zinc/05/18/43/385051843.db2.gz OOIJHRDDTQHPHN-UHFFFAOYSA-N 0 0 230.218 0.186 10 0 BCAERN COCC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000300910059 385053210 /nfs/dbraw/zinc/05/32/10/385053210.db2.gz RWPBMWKFSHAMTI-MXWKQRLJSA-N 0 0 229.320 0.936 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2[C@@H]3CCC[C@@H]32)C1 ZINC000310470684 385084225 /nfs/dbraw/zinc/08/42/25/385084225.db2.gz BGKPSUTYRWKTNZ-RNWYCLNJSA-N 0 0 239.315 0.641 10 0 BCAERN OCCN1CCO[C@H](c2nccs2)C1 ZINC000177699539 385084645 /nfs/dbraw/zinc/08/46/45/385084645.db2.gz CYSANWCWOWESID-QMMMGPOBSA-N 0 0 214.290 0.509 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCCn1ccnc1 ZINC000188655058 385074788 /nfs/dbraw/zinc/07/47/88/385074788.db2.gz KDDPKLZHEIBZQZ-WDEREUQCSA-N 0 0 237.303 0.814 10 0 BCAERN O=C(c1cn[nH]n1)N1CCC[C@@H]1Cn1ccnc1 ZINC000330216614 385080977 /nfs/dbraw/zinc/08/09/77/385080977.db2.gz HWJLCTPYFSLTKU-SECBINFHSA-N 0 0 246.274 0.306 10 0 BCAERN Nc1ccccc1C(=O)Nn1cnnc1 ZINC000058836308 385029627 /nfs/dbraw/zinc/02/96/27/385029627.db2.gz DPPWILNDYFKBQA-UHFFFAOYSA-N 0 0 203.205 0.244 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NCc1ccnn1C ZINC000188296079 385035622 /nfs/dbraw/zinc/03/56/22/385035622.db2.gz UEDVIEGQQWRSSR-GXSJLCMTSA-N 0 0 237.303 0.851 10 0 BCAERN c1cnn(C[C@@H]2CN(c3ncccn3)CCO2)c1 ZINC000108949469 385119855 /nfs/dbraw/zinc/11/98/55/385119855.db2.gz VAZGLFVPRVQLQW-NSHDSACASA-N 0 0 245.286 0.579 10 0 BCAERN C[C@@H](Nc1nccn(C)c1=O)[C@H]1CCCO1 ZINC000061749915 385135554 /nfs/dbraw/zinc/13/55/54/385135554.db2.gz ICINGSDLKPCTBQ-RKDXNWHRSA-N 0 0 223.276 0.760 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CCOC)CCOC1 ZINC000401636669 385090915 /nfs/dbraw/zinc/09/09/15/385090915.db2.gz HQMLUDCFWUROPI-NSHDSACASA-N 0 0 231.292 0.287 10 0 BCAERN CCO[C@]1(C(=O)N(C)C[C@H](C)O)CCOC1 ZINC000401635379 385091180 /nfs/dbraw/zinc/09/11/80/385091180.db2.gz GXWMEQIKHPSKEF-GXSJLCMTSA-N 0 0 231.292 0.021 10 0 BCAERN Nc1ncnc2c(Br)n[nH]c21 ZINC000032249865 385141211 /nfs/dbraw/zinc/14/12/11/385141211.db2.gz ALLRFKVZBNMRLW-UHFFFAOYSA-N 0 0 214.026 0.698 10 0 BCAERN CN1C(=O)C(CC(N)=O)=C2CCCC[C@H]21 ZINC000257175314 385106355 /nfs/dbraw/zinc/10/63/55/385106355.db2.gz ARAJJCIOUXINAZ-SECBINFHSA-N 0 0 208.261 0.573 10 0 BCAERN CC(C)(C)[C@@H](O)CNC(=O)N[C@H]1CCOC1 ZINC000305235843 385199764 /nfs/dbraw/zinc/19/97/64/385199764.db2.gz WYTOEZQHXGLZGF-IUCAKERBSA-N 0 0 230.308 0.482 10 0 BCAERN O=C(NCC1(C2CC2)CC1)[C@@H]1CNC(=O)C1 ZINC000159726025 385155897 /nfs/dbraw/zinc/15/58/97/385155897.db2.gz LOJXQHBCEREKKJ-QMMMGPOBSA-N 0 0 222.288 0.429 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ncccn2)C1 ZINC000308840670 385212921 /nfs/dbraw/zinc/21/29/21/385212921.db2.gz NGGZGNHSFDHYKL-DTWKUNHWSA-N 0 0 209.249 0.063 10 0 BCAERN CCO[C@@]1(C(=O)NCc2c[nH]cn2)CCOC1 ZINC000401681270 385215418 /nfs/dbraw/zinc/21/54/18/385215418.db2.gz DPCOIQWDZWPVBF-NSHDSACASA-N 0 0 239.275 0.222 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CC)CCOC1 ZINC000401694633 385239684 /nfs/dbraw/zinc/23/96/84/385239684.db2.gz UANMOVDUSFTAEI-JTQLQIEISA-N 0 0 201.266 0.660 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@H]1CC(=O)OC ZINC000178761320 385324236 /nfs/dbraw/zinc/32/42/36/385324236.db2.gz ATNZAUGJHNPJHB-NXEZZACHSA-N 0 0 243.303 0.823 10 0 BCAERN O=C(C[C@@H]1CCCO1)N1CC(n2cccn2)C1 ZINC000585570226 385311051 /nfs/dbraw/zinc/31/10/51/385311051.db2.gz KEKBVHUSPNWCLN-NSHDSACASA-N 0 0 235.287 0.836 10 0 BCAERN O=C([O-])[C@H]1CCC[C@H]1[N@@H+]1CCCOCC1 ZINC000062757084 385260350 /nfs/dbraw/zinc/26/03/50/385260350.db2.gz VPTFQYQTLKSMJW-VHSXEESVSA-N 0 0 213.277 0.962 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C(=O)c1ccon1 ZINC000110823240 385262586 /nfs/dbraw/zinc/26/25/86/385262586.db2.gz RPTYVDHWJRFHLH-VIFPVBQESA-N 0 0 238.243 0.842 10 0 BCAERN O=S(=O)(Cc1cccc(F)c1)C[C@@H](O)CO ZINC000177671405 385271828 /nfs/dbraw/zinc/27/18/28/385271828.db2.gz VVDUNNMRPHOXQE-JTQLQIEISA-N 0 0 248.275 0.094 10 0 BCAERN C[N@@H+]1C[C@@H](CO)[C@H](c2nc(C3CC3)no2)C1 ZINC000257179332 385272989 /nfs/dbraw/zinc/27/29/89/385272989.db2.gz CODFDRZNEYXKMZ-DTWKUNHWSA-N 0 0 223.276 0.585 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)[C@H]1CSCN1 ZINC000237044551 385273510 /nfs/dbraw/zinc/27/35/10/385273510.db2.gz ONNSLZXPAJFSKJ-XHNCKOQMSA-N 0 0 214.334 0.954 10 0 BCAERN Cc1csc([C@@H]2CN(CCO)CCO2)n1 ZINC000177697839 385273884 /nfs/dbraw/zinc/27/38/84/385273884.db2.gz GEMVEYIIWZJPFF-VIFPVBQESA-N 0 0 228.317 0.817 10 0 BCAERN CCOc1c(=O)c(=O)c1NCCc1c[nH]cn1 ZINC000034402405 385279136 /nfs/dbraw/zinc/27/91/36/385279136.db2.gz DXTDLCHAEQPZDL-UHFFFAOYSA-N 0 0 235.243 0.059 10 0 BCAERN CC1(C)O[C@@H]2O[C@H]([C@@H]3CS3)[C@H](O)[C@@H]2O1 ZINC000256015067 385290636 /nfs/dbraw/zinc/29/06/36/385290636.db2.gz ZBWORIXQRDHVRT-RLMOJYMMSA-N 0 0 218.274 0.339 10 0 BCAERN COC(=O)C[C@H]1NC(=O)N(c2ccccc2)C1=O ZINC000192400587 385355122 /nfs/dbraw/zinc/35/51/22/385355122.db2.gz WECRZRDVSGMYGR-SECBINFHSA-N 0 0 248.238 0.675 10 0 BCAERN O=C(/C=C/c1ccco1)N1CCO[C@H](CO)C1 ZINC000168318045 385363373 /nfs/dbraw/zinc/36/33/73/385363373.db2.gz ZZCYKCIZXYAMER-UFFNRZRYSA-N 0 0 237.255 0.513 10 0 BCAERN COc1cc(C)nc(CSC[C@H](O)CO)c1 ZINC000168878963 385391914 /nfs/dbraw/zinc/39/19/14/385391914.db2.gz GOZPSFNCFFIOKL-SNVBAGLBSA-N 0 0 243.328 0.985 10 0 BCAERN O=C(NCC1CC(F)(F)C1)[C@@H]1CNC(=O)C1 ZINC000336442209 385407467 /nfs/dbraw/zinc/40/74/67/385407467.db2.gz IEBGHFNGAVFELX-ZETCQYMHSA-N 0 0 232.230 0.284 10 0 BCAERN Cc1ccc(NS(=O)(=O)N(C)C)cn1 ZINC000170270577 385426618 /nfs/dbraw/zinc/42/66/18/385426618.db2.gz IJHRCCNFMFERSW-UHFFFAOYSA-N 0 0 215.278 0.608 10 0 BCAERN Cc1ccn(CC(=O)N[C@@H]2C[C@@H]2C)c(=O)c1 ZINC000194568448 385441143 /nfs/dbraw/zinc/44/11/43/385441143.db2.gz WUQXTSHNKCOEDM-VHSXEESVSA-N 0 0 220.272 0.681 10 0 BCAERN Cc1cncc(N[C@H]2CCCNC2=O)n1 ZINC000309185256 385450603 /nfs/dbraw/zinc/45/06/03/385450603.db2.gz OPWLIWQIBUKTDF-QMMMGPOBSA-N 0 0 206.249 0.476 10 0 BCAERN Cc1occc1C(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000336505585 385431322 /nfs/dbraw/zinc/43/13/22/385431322.db2.gz WEZPXHRKZUQTQW-XVKPBYJWSA-N 0 0 236.271 0.985 10 0 BCAERN COC(=O)c1cc(S(N)(=O)=O)c(C)s1 ZINC000156141726 385437966 /nfs/dbraw/zinc/43/79/66/385437966.db2.gz VRUBNYYBPQEYPY-UHFFFAOYSA-N 0 0 235.286 0.491 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(OCC(N)=O)cc1 ZINC000171062275 385465482 /nfs/dbraw/zinc/46/54/82/385465482.db2.gz CPVDBDHLDYIRPL-KCJUWKMLSA-N 0 0 248.282 0.689 10 0 BCAERN CN(C)C(=O)C[N@@H+]1CCC[C@@H]1CCCO ZINC000052762295 385467113 /nfs/dbraw/zinc/46/71/13/385467113.db2.gz MKJVDIWFIDJQLC-SNVBAGLBSA-N 0 0 214.309 0.312 10 0 BCAERN Cc1n[nH]c(C)c1NS(=O)(=O)N(C)C ZINC000036736393 385467696 /nfs/dbraw/zinc/46/76/96/385467696.db2.gz JSQZJFGDDHXDIE-UHFFFAOYSA-N 0 0 218.282 0.245 10 0 BCAERN CC(=O)N[C@H]1CCCN(Cc2ncc[nH]2)C1 ZINC000109831102 385488171 /nfs/dbraw/zinc/48/81/71/385488171.db2.gz JCKLQELGXWXJLD-JTQLQIEISA-N 0 0 222.292 0.510 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1ccccn1 ZINC000171361595 385479431 /nfs/dbraw/zinc/47/94/31/385479431.db2.gz ZTWIDQYZZIYBSE-HTQZYQBOSA-N 0 0 220.228 0.829 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1nc(C)no1 ZINC000171389250 385480875 /nfs/dbraw/zinc/48/08/75/385480875.db2.gz HTCXXIVVWYUROH-PHDIDXHHSA-N 0 0 225.204 0.126 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CC1CCC1 ZINC000336583167 385462422 /nfs/dbraw/zinc/46/24/22/385462422.db2.gz AWYXHWMKIQDYIZ-WCBMZHEXSA-N 0 0 224.304 0.960 10 0 BCAERN C/C=C/C=C/C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000282183366 385517359 /nfs/dbraw/zinc/51/73/59/385517359.db2.gz RMSQQHCQPPQGKG-WVKCMGBMSA-N 0 0 222.288 0.902 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H](C)C2CC2)C1 ZINC000309264028 385504569 /nfs/dbraw/zinc/50/45/69/385504569.db2.gz IWTRCDQEPUZQNR-DVVUODLYSA-N 0 0 227.304 0.641 10 0 BCAERN CCN(CCOCCO)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000302346040 385516334 /nfs/dbraw/zinc/51/63/34/385516334.db2.gz IFBGQJKSZNPUTJ-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ncccc1O ZINC000282237261 385535797 /nfs/dbraw/zinc/53/57/97/385535797.db2.gz ROQCTILJDJUMMR-YUMQZZPRSA-N 0 0 249.270 0.184 10 0 BCAERN Nc1cc([C@@H]2CCCS2(=O)=O)[nH]n1 ZINC000258109684 385539133 /nfs/dbraw/zinc/53/91/33/385539133.db2.gz OPBZREFRHZXAJA-LURJTMIESA-N 0 0 201.251 0.242 10 0 BCAERN CC(C)(C(=O)[O-])[C@H]([NH3+])[C@@H]1CCCOC1 ZINC000258174094 385547157 /nfs/dbraw/zinc/54/71/57/385547157.db2.gz UMYUVUNHQZBKQR-HTQZYQBOSA-N 0 0 201.266 0.851 10 0 BCAERN C[C@H](NC(=O)N[C@@H]1CCc2ncnn2C1)C1CC1 ZINC000171866244 385524516 /nfs/dbraw/zinc/52/45/16/385524516.db2.gz IAWCIQQVDHVCIV-WCBMZHEXSA-N 0 0 249.318 0.691 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCCS2)C1 ZINC000309313212 385527322 /nfs/dbraw/zinc/52/73/22/385527322.db2.gz XVQZCLPHDGKKNS-BBBLOLIVSA-N 0 0 245.344 0.490 10 0 BCAERN Cc1cnn(CCNC(=O)c2c[nH]nc2C)c1 ZINC000172128539 385551597 /nfs/dbraw/zinc/55/15/97/385551597.db2.gz DDADUSXRTZFYFH-UHFFFAOYSA-N 0 0 233.275 0.653 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc[nH]1 ZINC000282275148 385553194 /nfs/dbraw/zinc/55/31/94/385553194.db2.gz UYNVLUKZNKQWSI-YUMQZZPRSA-N 0 0 221.260 0.412 10 0 BCAERN Cc1nnc(CN2CCC[C@@H]2CCCO)[nH]1 ZINC000336678687 385615968 /nfs/dbraw/zinc/61/59/68/385615968.db2.gz QNBSHWAWAQUWAN-SNVBAGLBSA-N 0 0 224.308 0.850 10 0 BCAERN Cc1nnc(CN2CCC[C@H]2CCCO)[nH]1 ZINC000336677955 385613792 /nfs/dbraw/zinc/61/37/92/385613792.db2.gz QNBSHWAWAQUWAN-JTQLQIEISA-N 0 0 224.308 0.850 10 0 BCAERN CCOC(=O)[C@H]1COCCN1C(C)C ZINC000259726251 385637381 /nfs/dbraw/zinc/63/73/81/385637381.db2.gz NHALUYVQJBMHCB-SECBINFHSA-N 0 0 201.266 0.659 10 0 BCAERN C[C@@H]1C[N@@H+](C2CSC2)C[C@@H]1C(=O)[O-] ZINC000306941778 385657364 /nfs/dbraw/zinc/65/73/64/385657364.db2.gz RFWUIFMKCJAPIO-SVRRBLITSA-N 0 0 201.291 0.754 10 0 BCAERN CCCn1nnc2c1nc(N)nc2NC ZINC000253560258 385682630 /nfs/dbraw/zinc/68/26/30/385682630.db2.gz AOQQMXYXGJCHNA-UHFFFAOYSA-N 0 0 207.241 0.255 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1ncc(N)cc1C(N)=O ZINC000052273393 385717760 /nfs/dbraw/zinc/71/77/60/385717760.db2.gz LFJGJOSYDRMKKO-XRGYYRRGSA-N 0 0 206.249 0.583 10 0 BCAERN COC(=O)[C@@H]1Cc2c(N)cccc2CN1 ZINC000211855096 385698559 /nfs/dbraw/zinc/69/85/59/385698559.db2.gz DRXSLOSXFIYRLW-JTQLQIEISA-N 0 0 206.245 0.456 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000230179363 385715242 /nfs/dbraw/zinc/71/52/42/385715242.db2.gz YFFUIVASWNGVOM-GXSJLCMTSA-N 0 0 237.303 0.999 10 0 BCAERN Cc1n[nH]cc1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000230179353 385715357 /nfs/dbraw/zinc/71/53/57/385715357.db2.gz YFFUIVASWNGVOM-MWLCHTKSSA-N 0 0 237.303 0.999 10 0 BCAERN Cn1ccc(C(=O)CN2CCOCC2)c1 ZINC000035021478 385729614 /nfs/dbraw/zinc/72/96/14/385729614.db2.gz VYVKVJYTYBLBDC-UHFFFAOYSA-N 0 0 208.261 0.540 10 0 BCAERN CCOC(=O)CN(C)C(=O)[C@H]1CC[C@H](C)O1 ZINC000129247576 385741284 /nfs/dbraw/zinc/74/12/84/385741284.db2.gz UALMQDXUASBYGC-DTWKUNHWSA-N 0 0 229.276 0.575 10 0 BCAERN COC(=O)[C@@H]1CC(=O)CC[C@@H]1C(=O)OC ZINC000062721444 385775866 /nfs/dbraw/zinc/77/58/66/385775866.db2.gz HUKIJZIDGFUNMG-JGVFFNPUSA-N 0 0 214.217 0.318 10 0 BCAERN Nc1cc(CO)cc(Br)n1 ZINC000306817151 385806653 /nfs/dbraw/zinc/80/66/53/385806653.db2.gz DPESXYMJIWQHGW-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CC(=O)N1CCN[C@H](c2cccnc2N)C1 ZINC000616635942 385817760 /nfs/dbraw/zinc/81/77/60/385817760.db2.gz YLUAUEQLEVOJOD-JTQLQIEISA-N 0 0 220.276 0.157 10 0 BCAERN CO[C@](C)(CNC(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000336708308 385794476 /nfs/dbraw/zinc/79/44/76/385794476.db2.gz MEUNMKNWQGPINA-PRHODGIISA-N 0 0 240.303 0.054 10 0 BCAERN C[C@H]1CC[C@]2(CS1)OC(=N)NC2=O ZINC000575534016 385893333 /nfs/dbraw/zinc/89/33/33/385893333.db2.gz GIQVLHZKHJQRDB-YLWLKBPMSA-N 0 0 200.263 0.722 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C2CCCC2)C1 ZINC000334528346 385935992 /nfs/dbraw/zinc/93/59/92/385935992.db2.gz WFQUXIINYVKOIK-QWRGUYRKSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@H](C)CNC(=O)[C@H]1CC[C@H](C)O1 ZINC000189124965 385938404 /nfs/dbraw/zinc/93/84/04/385938404.db2.gz AUBBPUQFVOAHAK-DJLDLDEBSA-N 0 0 201.266 0.705 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CC2(C)C)C[C@@H]1C(N)=O ZINC000345054049 385964090 /nfs/dbraw/zinc/96/40/90/385964090.db2.gz MAKXIGOVGQVNHG-VGMNWLOBSA-N 0 0 224.304 0.612 10 0 BCAERN OCC[C@@H]1CCN(c2cc(CO)ccn2)C1 ZINC000159753510 386008048 /nfs/dbraw/zinc/00/80/48/386008048.db2.gz LRMPUOZEZKMHBK-JTQLQIEISA-N 0 0 222.288 0.783 10 0 BCAERN C[C@@H]([NH2+]Cc1n[nH]c(=O)[n-]1)[C@H]1CCCO1 ZINC000336751635 386010710 /nfs/dbraw/zinc/01/07/10/386010710.db2.gz GNZJHOWDOGRKNG-RNFRBKRXSA-N 0 0 212.253 0.167 10 0 BCAERN NC(=O)N1CCO[C@H](c2ccc(N)cc2)C1 ZINC000616643846 386022605 /nfs/dbraw/zinc/02/26/05/386022605.db2.gz CRLGWCQSKSHSOW-JTQLQIEISA-N 0 0 221.260 0.721 10 0 BCAERN CS(=O)(=O)N1CCO[C@H](c2cnoc2)C1 ZINC000616643850 386024825 /nfs/dbraw/zinc/02/48/25/386024825.db2.gz CXEVUMLFYGQJIJ-QMMMGPOBSA-N 0 0 232.261 0.008 10 0 BCAERN CS[C@H]1CC[C@@H]1N1CC(=O)NC1=O ZINC000575564355 386057681 /nfs/dbraw/zinc/05/76/81/386057681.db2.gz BKALBBVYGKCCOT-WDSKDSINSA-N 0 0 200.263 0.432 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1nccc(CO)n1 ZINC000336773534 386106780 /nfs/dbraw/zinc/10/67/80/386106780.db2.gz YWBGENABQIFENQ-CBAPKCEASA-N 0 0 209.249 0.558 10 0 BCAERN CC(C)Oc1cc(OC(CO)CO)ccc1O ZINC000222942194 386069956 /nfs/dbraw/zinc/06/99/56/386069956.db2.gz WWMXIYFTKNDMRK-UHFFFAOYSA-N 0 0 242.271 0.911 10 0 BCAERN Cc1nonc1C[C@H]1COC(C)(C)C1=O ZINC000307179113 386085532 /nfs/dbraw/zinc/08/55/32/386085532.db2.gz JXSQFXXRTZPKQY-ZETCQYMHSA-N 0 0 210.233 0.915 10 0 BCAERN C=C[Si](C)(CC(=O)NC)CC(=O)NC ZINC000223519613 386088134 /nfs/dbraw/zinc/08/81/34/386088134.db2.gz GYWICCJWXVISLI-UHFFFAOYSA-N 0 0 214.341 0.282 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2C[C@@H]2C2CC2)C1 ZINC000345306173 386099018 /nfs/dbraw/zinc/09/90/18/386099018.db2.gz KGBVJXNSBNFWFY-DDHJBXDOSA-N 0 0 239.315 0.641 10 0 BCAERN C[C@@H]1OCC[C@H]1NS(=O)(=O)CC1CC1 ZINC000336587120 386149040 /nfs/dbraw/zinc/14/90/40/386149040.db2.gz XHIZNNAJWHWYEB-IONNQARKSA-N 0 0 219.306 0.493 10 0 BCAERN CCOC[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C(C)C ZINC000190991263 386166548 /nfs/dbraw/zinc/16/65/48/386166548.db2.gz NNMRNPMDJYPJFG-VHSXEESVSA-N 0 0 242.319 0.300 10 0 BCAERN NC(=O)[C@]1(O)CCCN(C(=O)NCC2CC2)C1 ZINC000334463578 386130353 /nfs/dbraw/zinc/13/03/53/386130353.db2.gz ZLQXICQJQOAFHN-NSHDSACASA-N 0 0 241.291 0.468 10 0 BCAERN Cc1cc(C(=O)N2CC(n3cccn3)C2)nn1C ZINC000585570612 386195629 /nfs/dbraw/zinc/19/56/29/386195629.db2.gz QZQTUTNSRHRLLR-UHFFFAOYSA-N 0 0 245.286 0.622 10 0 BCAERN O=C1NCC[C@@H]1n1ccc(Br)n1 ZINC000575577199 386196251 /nfs/dbraw/zinc/19/62/51/386196251.db2.gz GUBJMOKGBCRLNI-YFKPBYRVSA-N 0 0 230.065 0.707 10 0 BCAERN CN(CC1CC(O)C1)c1nccn(C2CC2)c1=O ZINC000091491018 386299654 /nfs/dbraw/zinc/29/96/54/386299654.db2.gz IUPYXUDFSWUCIM-UHFFFAOYSA-N 0 0 249.314 0.785 10 0 BCAERN C[C@@H](C[N@@H+]1CC[C@@H](CCO)C1)CS(C)(=O)=O ZINC000336673415 386306723 /nfs/dbraw/zinc/30/67/23/386306723.db2.gz KRGCHLRURXNZHV-QWRGUYRKSA-N 0 0 249.376 0.371 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](O)C[C@H]1C ZINC000336670181 386316128 /nfs/dbraw/zinc/31/61/28/386316128.db2.gz IPLXNCHHLPRDSE-BDAKNGLRSA-N 0 0 225.296 0.209 10 0 BCAERN CCn1ncc(NNC)c(Cl)c1=O ZINC000575597457 386386877 /nfs/dbraw/zinc/38/68/77/386386877.db2.gz KNEUUGLXYQMJOZ-UHFFFAOYSA-N 0 0 202.645 0.463 10 0 BCAERN COC(=O)[C@@H]1NC[C@]12CCC[C@@H](OC)C2 ZINC000521400273 386442661 /nfs/dbraw/zinc/44/26/61/386442661.db2.gz HQXXLPFQVGEKIB-WCABBAIRSA-N 0 0 213.277 0.707 10 0 BCAERN Cn1nccc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000227180984 386467427 /nfs/dbraw/zinc/46/74/27/386467427.db2.gz NJIFHOBXHXQHLE-ZJUUUORDSA-N 0 0 237.303 0.701 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1S(=O)(=O)CC1CCC1 ZINC000399280877 386477352 /nfs/dbraw/zinc/47/73/52/386477352.db2.gz YEYFIMSKXMTTHC-GXSJLCMTSA-N 0 0 247.360 0.962 10 0 BCAERN CS(=O)(=O)c1ccc2c(N)noc2c1 ZINC000299889907 386497958 /nfs/dbraw/zinc/49/79/58/386497958.db2.gz QSBCAGYOBZNEGC-UHFFFAOYSA-N 0 0 212.230 0.814 10 0 BCAERN COc1cc(Br)ncc1C(N)=O ZINC000299889721 386498322 /nfs/dbraw/zinc/49/83/22/386498322.db2.gz NUNMKJUFIXRPCV-UHFFFAOYSA-N 0 0 231.049 0.952 10 0 BCAERN Nc1cc(Br)cc(N)[n+]1[O-] ZINC000238600887 386509577 /nfs/dbraw/zinc/50/95/77/386509577.db2.gz BSXXSSCEMFOQNV-UHFFFAOYSA-N 0 0 204.027 0.247 10 0 BCAERN Cc1nnc(N2CCC[C@@H]2C(=O)N(C)C)s1 ZINC000267201832 386510461 /nfs/dbraw/zinc/51/04/61/386510461.db2.gz JKKYOHUSXBHXSU-MRVPVSSYSA-N 0 0 240.332 0.904 10 0 BCAERN Cc1nccc([C@H]([NH3+])C(C)(C)C(=O)[O-])n1 ZINC000306893499 386520508 /nfs/dbraw/zinc/52/05/08/386520508.db2.gz JPBSWRNPQFSSBL-QMMMGPOBSA-N 0 0 209.249 0.896 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1cncc(O)c1 ZINC000399209659 386454085 /nfs/dbraw/zinc/45/40/85/386454085.db2.gz QFOPCPGVYMKUEH-WCBMZHEXSA-N 0 0 236.271 0.773 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1ccc[nH]c1=O ZINC000399206383 386454699 /nfs/dbraw/zinc/45/46/99/386454699.db2.gz PBHSKYYPELMFDT-DTWKUNHWSA-N 0 0 236.271 0.773 10 0 BCAERN COC(=O)[C@@H]1NCC12CCC(OC)CC2 ZINC000521401410 386455409 /nfs/dbraw/zinc/45/54/09/386455409.db2.gz YIQHOHGEELIIOZ-YUCVTWSNSA-N 0 0 213.277 0.707 10 0 BCAERN CCC[C@@H](O)CN1CCn2ccnc2C1 ZINC000062256011 386576042 /nfs/dbraw/zinc/57/60/42/386576042.db2.gz IYEUTUSHGDYEIB-SNVBAGLBSA-N 0 0 209.293 0.860 10 0 BCAERN CCOc1c(O)cc(C(N)=O)cc1C#N ZINC000575644023 386583454 /nfs/dbraw/zinc/58/34/54/386583454.db2.gz KFIRMGSCSGVOTQ-UHFFFAOYSA-N 0 0 206.201 0.761 10 0 BCAERN COC(=O)c1nc(C(F)(F)CN)oc1C ZINC000238853990 386536193 /nfs/dbraw/zinc/53/61/93/386536193.db2.gz LZEXEJKMAXQLHD-UHFFFAOYSA-N 0 0 220.175 0.820 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](Oc2ccccn2)C1 ZINC000238855354 386537155 /nfs/dbraw/zinc/53/71/55/386537155.db2.gz JWMZOYQYLAZXAN-SECBINFHSA-N 0 0 242.300 0.494 10 0 BCAERN CC(C)(C)OC(=O)NC[C@@]1(O)CC[S@@](=O)C1 ZINC000238857186 386537708 /nfs/dbraw/zinc/53/77/08/386537708.db2.gz YGTOAKBGUICAFE-MGPLVRAMSA-N 0 0 249.332 0.395 10 0 BCAERN COC(=O)Cc1c(N)ccc(O)c1OC ZINC000575640302 386565224 /nfs/dbraw/zinc/56/52/24/386565224.db2.gz LSGYQNFLKIWHST-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)c1cc(N)c(OC)cc1[N+](=O)[O-] ZINC000575640875 386567754 /nfs/dbraw/zinc/56/77/54/386567754.db2.gz QHYZSMPRJBKTKN-UHFFFAOYSA-N 0 0 226.188 0.972 10 0 BCAERN CCNc1ncc(CN2CC(O)C2)s1 ZINC000306682070 386665383 /nfs/dbraw/zinc/66/53/83/386665383.db2.gz PYUSWVSNWAGDTB-UHFFFAOYSA-N 0 0 213.306 0.751 10 0 BCAERN C[C@@H]1NCC(=O)N1[C@H]1CSC[C@H]1C ZINC000307506306 386699469 /nfs/dbraw/zinc/69/94/69/386699469.db2.gz QOUHEQXCSVSMMP-PRJMDXOYSA-N 0 0 200.307 0.516 10 0 BCAERN COC(C)(C)C(=O)N1CCC[C@H](O)[C@H]1C ZINC000335476815 386701750 /nfs/dbraw/zinc/70/17/50/386701750.db2.gz YTULONLLAGQKOF-BDAKNGLRSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)C(=O)N1CC[C@@H](n2ccnn2)C1 ZINC000585321491 386758302 /nfs/dbraw/zinc/75/83/02/386758302.db2.gz VCZUJBKSKMENAO-SECBINFHSA-N 0 0 208.265 0.708 10 0 BCAERN N[C@@H](C(=O)NCC[C@H]1CCCO1)C(F)(F)F ZINC000645333704 386741697 /nfs/dbraw/zinc/74/16/97/386741697.db2.gz GQHQMGWMXGFYHQ-RQJHMYQMSA-N 0 0 240.225 0.561 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1C[C@H](O)CO1 ZINC000575450521 386793444 /nfs/dbraw/zinc/79/34/44/386793444.db2.gz UZOXLBCFDYZTLL-WHFBIAKZSA-N 0 0 248.080 0.400 10 0 BCAERN Nc1nccnc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000269436451 386793839 /nfs/dbraw/zinc/79/38/39/386793839.db2.gz RYXMFUKNLIQIIM-JGVFFNPUSA-N 0 0 236.275 0.092 10 0 BCAERN CCCCNC(=O)[C@@H](C)N[C@H]1CCOC1=O ZINC000040177239 386840051 /nfs/dbraw/zinc/84/00/51/386840051.db2.gz XBVNFNZJTHSYFN-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN CCCn1ncnc1CN1C[C@@H](C)C[C@H](O)C1 ZINC000401940081 386891803 /nfs/dbraw/zinc/89/18/03/386891803.db2.gz GVMKWPOTCJWSAI-QWRGUYRKSA-N 0 0 238.335 0.891 10 0 BCAERN CO[C@H]1CCC[C@@H](Nc2ccc3nnnn3n2)C1 ZINC000301790744 386880102 /nfs/dbraw/zinc/88/01/02/386880102.db2.gz RDDBEGXPZUVGNI-BDAKNGLRSA-N 0 0 248.290 0.889 10 0 BCAERN C/C=C/C=C\C(=O)N1CCO[C@@H](CO)C1 ZINC000211552837 386909943 /nfs/dbraw/zinc/90/99/43/386909943.db2.gz IRGHIAUDWGIFJJ-RXMSJDEBSA-N 0 0 211.261 0.338 10 0 BCAERN CO[C@H](C)C(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398775337 386987413 /nfs/dbraw/zinc/98/74/13/386987413.db2.gz LTHKTHGCTMCGLR-RCWTZXSCSA-N 0 0 227.304 0.641 10 0 BCAERN O=C([C@@H]1CCOC1)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398791437 386993538 /nfs/dbraw/zinc/99/35/38/386993538.db2.gz PWTNFEWQXVYWFL-WHOHXGKFSA-N 0 0 239.315 0.642 10 0 BCAERN Nc1nc(Cl)nc(C[C@@H]2CCCO2)n1 ZINC000137371228 387043233 /nfs/dbraw/zinc/04/32/33/387043233.db2.gz KJGPSJXYXNVTBK-YFKPBYRVSA-N 0 0 214.656 0.829 10 0 BCAERN O=C1NCCN1CC1SCCS1 ZINC000575464399 387045222 /nfs/dbraw/zinc/04/52/22/387045222.db2.gz PQTXCGKEWYZCJS-UHFFFAOYSA-N 0 0 204.320 0.818 10 0 BCAERN CCCCOCC(=O)NC[C@H]1CN(C)CCO1 ZINC000118323376 387052088 /nfs/dbraw/zinc/05/20/88/387052088.db2.gz DZURPIOZYNILPF-NSHDSACASA-N 0 0 244.335 0.250 10 0 BCAERN CC(C)[C@@H](C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000096832823 387053335 /nfs/dbraw/zinc/05/33/35/387053335.db2.gz DXXRXOXRNVOCCX-IUCAKERBSA-N 0 0 212.293 0.531 10 0 BCAERN NC(=O)NC(=O)[C@H]1CCCSCC1 ZINC000575464691 387059845 /nfs/dbraw/zinc/05/98/45/387059845.db2.gz PCDLCHYKNRMGOO-LURJTMIESA-N 0 0 202.279 0.715 10 0 BCAERN COc1ccc(Cn2nnc(C(N)=O)c2N)cc1 ZINC000001585812 387020708 /nfs/dbraw/zinc/02/07/08/387020708.db2.gz QBOPUNNBTOYOBW-UHFFFAOYSA-N 0 0 247.258 0.016 10 0 BCAERN CO[C@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000368961057 387021966 /nfs/dbraw/zinc/02/19/66/387021966.db2.gz UAVDNIHDPYXLMJ-MRVPVSSYSA-N 0 0 209.249 0.301 10 0 BCAERN CC1(C)CC[C@H](CNC(=S)NN)O1 ZINC000575456663 387029788 /nfs/dbraw/zinc/02/97/88/387029788.db2.gz XNXWKFSZQDIPMZ-ZCFIWIBFSA-N 0 0 203.311 0.282 10 0 BCAERN O=S1(=O)CC(CNc2nccs2)C1 ZINC000575467614 387076818 /nfs/dbraw/zinc/07/68/18/387076818.db2.gz XJTSWELGDGWRAI-UHFFFAOYSA-N 0 0 218.303 0.600 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1C[C@@H](C)CC[NH2+]1)C(=O)[O-] ZINC000228163245 387079371 /nfs/dbraw/zinc/07/93/71/387079371.db2.gz XRVOMWNZSKIPMB-LPEHRKFASA-N 0 0 242.319 0.744 10 0 BCAERN COC[C@@H](C)C(=O)N1CCO[C@@]2(CCOC2)C1 ZINC000186696650 387121515 /nfs/dbraw/zinc/12/15/15/387121515.db2.gz DSBMRBXECSOKHF-PWSUYJOCSA-N 0 0 243.303 0.287 10 0 BCAERN CCN(CC)C(=O)NC[C@H](C)N1CCOCC1 ZINC000071932431 387123728 /nfs/dbraw/zinc/12/37/28/387123728.db2.gz LJLKSUWSIWKFMJ-NSHDSACASA-N 0 0 243.351 0.759 10 0 BCAERN O=C(N[C@H]1CCC[C@@H]1CCO)[C@@H]1CCCO1 ZINC000188999217 387127400 /nfs/dbraw/zinc/12/74/00/387127400.db2.gz BPIAEXQICJNSMU-VWYCJHECSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@@H]1CC(NC(=S)NN)C[C@@H](C)O1 ZINC000575478434 387162526 /nfs/dbraw/zinc/16/25/26/387162526.db2.gz FSWGKYXKBHJHEX-PHDIDXHHSA-N 0 0 203.311 0.280 10 0 BCAERN CCOC(=O)Cc1c(C)nc(N(C)C)[nH]c1=O ZINC000536954806 387167756 /nfs/dbraw/zinc/16/77/56/387167756.db2.gz QEXXUZFUOQXEQZ-UHFFFAOYSA-N 0 0 239.275 0.662 10 0 BCAERN CCCN(CC)[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1 ZINC000536957453 387170717 /nfs/dbraw/zinc/17/07/17/387170717.db2.gz DQLRCEZNWXXNOG-NXEZZACHSA-N 0 0 214.309 0.781 10 0 BCAERN C[C@@H]1CCCN([C@@H]2C[NH2+]C[C@H](C(=O)[O-])C2)C1 ZINC000536957653 387171267 /nfs/dbraw/zinc/17/12/67/387171267.db2.gz DVTAKFIOBPYDMN-MXWKQRLJSA-N 0 0 226.320 0.781 10 0 BCAERN COCC(=O)NCc1cccc(C=O)c1 ZINC000536958062 387171512 /nfs/dbraw/zinc/17/15/12/387171512.db2.gz HWGHFUXGVRYRBO-UHFFFAOYSA-N 0 0 207.229 0.762 10 0 BCAERN C[C@H]1COC[C@H](C)N1Cc1nncn1C ZINC000120762974 387193523 /nfs/dbraw/zinc/19/35/23/387193523.db2.gz CEDXVBVUKPCHAC-IUCAKERBSA-N 0 0 210.281 0.424 10 0 BCAERN CCCCOC[C@H](O)CN(C)CC(=O)OC ZINC000193255551 387185481 /nfs/dbraw/zinc/18/54/81/387185481.db2.gz DTVSLGKXCGTFOB-SNVBAGLBSA-N 0 0 233.308 0.269 10 0 BCAERN CNc1ccc(C(=O)N2CC[C@@H]([NH+](C)C)C2)cn1 ZINC000062984701 387189800 /nfs/dbraw/zinc/18/98/00/387189800.db2.gz KMDIYNACXRKCCX-LLVKDONJSA-N 0 0 248.330 0.899 10 0 BCAERN CNc1ccc(C(=O)N2CC[C@H]([NH+](C)C)C2)cn1 ZINC000062984700 387190686 /nfs/dbraw/zinc/19/06/86/387190686.db2.gz KMDIYNACXRKCCX-NSHDSACASA-N 0 0 248.330 0.899 10 0 BCAERN O=C1NCCOc2nc(Cl)nc(Cl)c21 ZINC000575440995 387137437 /nfs/dbraw/zinc/13/74/37/387137437.db2.gz GRXYRQDGGHXDEE-UHFFFAOYSA-N 0 0 234.042 0.906 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(c2ccccn2)C1 ZINC000284508605 387204119 /nfs/dbraw/zinc/20/41/19/387204119.db2.gz IXDHCTXCAYBSAX-VHSXEESVSA-N 0 0 208.261 0.668 10 0 BCAERN Cc1c(Cl)ncnc1N[C@H]1COC[C@@H]1O ZINC000306499358 387220122 /nfs/dbraw/zinc/22/01/22/387220122.db2.gz JFTBZNYMHDXGCZ-BQBZGAKWSA-N 0 0 229.667 0.610 10 0 BCAERN Cc1cnn(CCNCc2cnn(C)n2)c1 ZINC000290043690 387229258 /nfs/dbraw/zinc/22/92/58/387229258.db2.gz RBPNWLBHKOZAMW-UHFFFAOYSA-N 0 0 220.280 0.110 10 0 BCAERN C[C@H](O)CCNC(=O)NC1CCC(O)CC1 ZINC000114817910 387229880 /nfs/dbraw/zinc/22/98/80/387229880.db2.gz HREHBYRHLDVQHK-IDKOKCKLSA-N 0 0 230.308 0.360 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2coc(C)c2)C1 ZINC000284882606 387237094 /nfs/dbraw/zinc/23/70/94/387237094.db2.gz RBUZMASJTPSWCC-WDEREUQCSA-N 0 0 239.271 0.810 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCNC(=O)[C@@H]1C ZINC000230170729 387237667 /nfs/dbraw/zinc/23/76/67/387237667.db2.gz HVRQTNPCYDZMFX-KXUCPTDWSA-N 0 0 224.304 0.770 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCCc1nnc[nH]1 ZINC000230173640 387240389 /nfs/dbraw/zinc/24/03/89/387240389.db2.gz DZAACXVBIJVKAN-DTWKUNHWSA-N 0 0 222.292 0.900 10 0 BCAERN COC(=O)[C@H](O)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000230176038 387240936 /nfs/dbraw/zinc/24/09/36/387240936.db2.gz UUVSJCDIPNPAMP-DJLDLDEBSA-N 0 0 229.276 0.073 10 0 BCAERN CNC(=S)N1CCC[C@@H]2COC[C@H]21 ZINC000575483910 387195018 /nfs/dbraw/zinc/19/50/18/387195018.db2.gz GSVNXQUYMPPFFJ-HTQZYQBOSA-N 0 0 200.307 0.602 10 0 BCAERN O=C(c1ccccn1)N1C[C@H](F)C[C@@H]1CO ZINC000336424581 387255306 /nfs/dbraw/zinc/25/53/06/387255306.db2.gz AUJIOCVFFZDGPR-RKDXNWHRSA-N 0 0 224.235 0.627 10 0 BCAERN COC(=O)[C@H](N[C@H]1CCC(=O)N[C@H]1C)C1CC1 ZINC000392850972 387293948 /nfs/dbraw/zinc/29/39/48/387293948.db2.gz FDDKRBBKRLVEBD-OVYXKVPISA-N 0 0 240.303 0.195 10 0 BCAERN COC(=O)[C@@H]1C[C@H]2CCC[C@@H](C1)C(=O)N2 ZINC000575602349 387371557 /nfs/dbraw/zinc/37/15/57/387371557.db2.gz MRNLVOCKTPAKRZ-XHNCKOQMSA-N 0 0 211.261 0.854 10 0 BCAERN O=C(N[C@@H]1CCC[C@H]2C[C@H]21)[C@@H]1CNC(=O)C1 ZINC000648601318 387374188 /nfs/dbraw/zinc/37/41/88/387374188.db2.gz PSAQUXXOXYARQH-AXTSPUMRSA-N 0 0 222.288 0.427 10 0 BCAERN COc1ccnc(N[C@@H]2CCC(=O)N[C@@H]2C)n1 ZINC000393087908 387325928 /nfs/dbraw/zinc/32/59/28/387325928.db2.gz KHBGSIDWEKGNRI-HTQZYQBOSA-N 0 0 236.275 0.564 10 0 BCAERN C[C@H]1C[C@@H](C(=O)NCC2CC(O)C2)CO1 ZINC000162206231 387326427 /nfs/dbraw/zinc/32/64/27/387326427.db2.gz OMGQMDAKLVAAKH-QGVKSAJWSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@](N)(C(N)=O)c1ccc(Br)cn1 ZINC000575499388 387340896 /nfs/dbraw/zinc/34/08/96/387340896.db2.gz KUGPMBYKZAZEPI-QMMMGPOBSA-N 0 0 244.092 0.503 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1CC(=O)CO1 ZINC000575501695 387345925 /nfs/dbraw/zinc/34/59/25/387345925.db2.gz DLNXKQFDVBSODN-YFKPBYRVSA-N 0 0 246.064 0.608 10 0 BCAERN CS(=O)(=O)c1ccc2[nH]c(N)nc2c1 ZINC000039310348 387346785 /nfs/dbraw/zinc/34/67/85/387346785.db2.gz PLXWDSFSWSALBY-UHFFFAOYSA-N 0 0 211.246 0.549 10 0 BCAERN CC(=O)c1cnnn1Cc1cnccn1 ZINC000306576278 387437223 /nfs/dbraw/zinc/43/72/23/387437223.db2.gz KHKWLCKZHLIPDV-UHFFFAOYSA-N 0 0 203.205 0.319 10 0 BCAERN C[C@@H](CNC(=O)C1(C)CC1)N1CCOCC1 ZINC000121910873 387437591 /nfs/dbraw/zinc/43/75/91/387437591.db2.gz WHWBMXKQIZJFAI-JTQLQIEISA-N 0 0 226.320 0.623 10 0 BCAERN O=C1CNCN1[C@H]1CCCSCC1 ZINC000575518694 387439503 /nfs/dbraw/zinc/43/95/03/387439503.db2.gz QKSVJYLLKXYDFQ-QMMMGPOBSA-N 0 0 200.307 0.661 10 0 BCAERN O=C1CC(=O)[C@]2(CC[N@H+](Cc3ccccc3)C2)N1 ZINC000575514395 387388002 /nfs/dbraw/zinc/38/80/02/387388002.db2.gz KBYOJPSVDJOUCC-CQSZACIVSA-N 0 0 244.294 0.720 10 0 BCAERN CC[S@@](=O)N1C[C@@H](C)C(=O)[C@@H](C)C1 ZINC000575524126 387459953 /nfs/dbraw/zinc/45/99/53/387459953.db2.gz AQBJJQLZRFBVGB-BFHDXFOESA-N 0 0 203.307 0.827 10 0 BCAERN C[C@@]1(N2C[C@@H](O)CO2)CCC[C@]1(C)O ZINC000306268154 387401104 /nfs/dbraw/zinc/40/11/04/387401104.db2.gz IPQZRHOPBPDHMN-BBBLOLIVSA-N 0 0 201.266 0.288 10 0 BCAERN CCOC(=O)Cc1cc(N)c(OC)cc1N ZINC000575724760 387460608 /nfs/dbraw/zinc/46/06/08/387460608.db2.gz AXOVYNLMUALMEG-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN C[C@H]1OCC[C@@H]1NS(=O)(=O)CC1CC1 ZINC000336587118 387412678 /nfs/dbraw/zinc/41/26/78/387412678.db2.gz XHIZNNAJWHWYEB-APPZFPTMSA-N 0 0 219.306 0.493 10 0 BCAERN CCn1c(=O)c(F)c(Cl)n(C)c1=O ZINC000584623526 387502716 /nfs/dbraw/zinc/50/27/16/387502716.db2.gz YEENSHXESKZDQI-UHFFFAOYSA-N 0 0 206.604 0.359 10 0 BCAERN COC[C@H]1O[C@H](F)[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000584623820 387502732 /nfs/dbraw/zinc/50/27/32/387502732.db2.gz YKDWHNKMGXNRMN-ZJDVBMNYSA-N 0 0 238.255 0.372 10 0 BCAERN C[C@@H](C(=O)c1ccncc1)N1CCOCC1 ZINC000584626178 387503739 /nfs/dbraw/zinc/50/37/39/387503739.db2.gz UGGUEMABAGCYSR-JTQLQIEISA-N 0 0 220.272 0.985 10 0 BCAERN COC(=O)c1ncc(F)cc1NC1COC1 ZINC000584629572 387504669 /nfs/dbraw/zinc/50/46/69/387504669.db2.gz KKYVFAYOQYXATR-UHFFFAOYSA-N 0 0 226.207 0.818 10 0 BCAERN OCCCCc1cn(-c2ccccn2)nn1 ZINC000584635034 387506637 /nfs/dbraw/zinc/50/66/37/387506637.db2.gz IWBSAJFIEAQJMC-UHFFFAOYSA-N 0 0 218.260 0.977 10 0 BCAERN COC(=O)c1cc2cccnc2c(=O)n1C ZINC000584645442 387507758 /nfs/dbraw/zinc/50/77/58/387507758.db2.gz LXHQDNWHPVHVCY-UHFFFAOYSA-N 0 0 218.212 0.720 10 0 BCAERN CO[C@@H](C)CC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112650569 387544442 /nfs/dbraw/zinc/54/44/42/387544442.db2.gz DMYRRRMBSMABGL-IUCAKERBSA-N 0 0 238.291 0.134 10 0 BCAERN C[C@]12CCCC[C@H]1CN2S(N)(=O)=O ZINC000575539800 387583391 /nfs/dbraw/zinc/58/33/91/387583391.db2.gz FFEJELQEOFAQEI-YUMQZZPRSA-N 0 0 204.295 0.454 10 0 BCAERN CC[C@H](NC(=O)c1cnccc1C)C(N)=O ZINC000362258941 387589945 /nfs/dbraw/zinc/58/99/45/387589945.db2.gz CSEZCNVTEBRRPF-VIFPVBQESA-N 0 0 221.260 0.384 10 0 BCAERN CC[C@@H](NC(=O)c1c(C)noc1C)C(N)=O ZINC000362265228 387590493 /nfs/dbraw/zinc/59/04/93/387590493.db2.gz FNEJFOWNMDIFRQ-SSDOTTSWSA-N 0 0 225.248 0.285 10 0 BCAERN O=C1NC(=S)N[C@@H]1[C@H]1CCCSC1 ZINC000306346146 387592529 /nfs/dbraw/zinc/59/25/29/387592529.db2.gz ASKSGWRSVOICKD-NTSWFWBYSA-N 0 0 216.331 0.914 10 0 BCAERN Nc1nc2c(ncn2Cc2cccs2)c(=O)[nH]1 ZINC000013861149 387598864 /nfs/dbraw/zinc/59/88/64/387598864.db2.gz XGUKQMNJZJKOAB-UHFFFAOYSA-N 0 0 247.283 0.812 10 0 BCAERN C[C@H](NC(=O)c1ccc(=O)[nH]c1)[C@H]1CCCO1 ZINC000035236860 387560627 /nfs/dbraw/zinc/56/06/27/387560627.db2.gz AFZPCPCUUYHABO-WCBMZHEXSA-N 0 0 236.271 0.672 10 0 BCAERN CS(=O)(=O)N1CCCc2n[nH]cc21 ZINC000279504511 387567674 /nfs/dbraw/zinc/56/76/74/387567674.db2.gz QTSXUOIOJCKCBE-UHFFFAOYSA-N 0 0 201.251 0.122 10 0 BCAERN C[C@H]1CC[C@]2(CS1)NC(=O)NC2=O ZINC000575535357 387575308 /nfs/dbraw/zinc/57/53/08/387575308.db2.gz TVXIZZBQOAJRKK-YLWLKBPMSA-N 0 0 200.263 0.480 10 0 BCAERN C[C@H]1CC[C@@H](O)CN1C(=O)c1cccnn1 ZINC000527536860 387633056 /nfs/dbraw/zinc/63/30/56/387633056.db2.gz WHBPFKYYDZOMSJ-DTWKUNHWSA-N 0 0 221.260 0.462 10 0 BCAERN COC(=O)C[C@H](C)C(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000123248149 387669976 /nfs/dbraw/zinc/66/99/76/387669976.db2.gz JTRUTKOBHGCBDJ-GUBZILKMSA-N 0 0 243.303 0.869 10 0 BCAERN C[C@@H]1C(=O)NN[C@@]12CCCS[C@H]2C ZINC000575564599 387720406 /nfs/dbraw/zinc/72/04/06/387720406.db2.gz VXQRUQLDKDCFNN-FJXKBIBVSA-N 0 0 200.307 0.911 10 0 BCAERN C[C@@H]1COC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000575569617 387727179 /nfs/dbraw/zinc/72/71/79/387727179.db2.gz LYMWAPTWQJSOMA-UHNVWZDZSA-N 0 0 201.251 0.480 10 0 BCAERN C[C@@H]1C(=O)NNC12CN(C(=O)OC(C)(C)C)C2 ZINC000575566997 387733575 /nfs/dbraw/zinc/73/35/75/387733575.db2.gz ZZTCEMMOQUSWNT-SSDOTTSWSA-N 0 0 241.291 0.246 10 0 BCAERN COCc1csc(NC(=O)CN(C)C)n1 ZINC000115723216 387739605 /nfs/dbraw/zinc/73/96/05/387739605.db2.gz FSGSSRKAORNVLJ-UHFFFAOYSA-N 0 0 229.305 0.790 10 0 BCAERN COC(=O)Cc1c(O)ccc(N)c1[N+](=O)[O-] ZINC000575638276 387833574 /nfs/dbraw/zinc/83/35/74/387833574.db2.gz AIMSXWCJHOMUFK-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1c(OC)cc(N)cc1[N+](=O)[O-] ZINC000575639534 387837051 /nfs/dbraw/zinc/83/70/51/387837051.db2.gz HWGJYVHYHCKQHY-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1c(O)cc(N)cc1[N+](=O)[O-] ZINC000575640287 387838303 /nfs/dbraw/zinc/83/83/03/387838303.db2.gz LODJAEVAFRVYDS-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN O=S(=O)(N[C@@H]1CCC[C@H]2C[C@H]21)c1c[nH]cn1 ZINC000645850511 387867499 /nfs/dbraw/zinc/86/74/99/387867499.db2.gz JMHQUQIRBNMWJX-DJLDLDEBSA-N 0 0 241.316 0.877 10 0 BCAERN COc1cc(CO)cc(C#N)c1[N+](=O)[O-] ZINC000575650749 387891532 /nfs/dbraw/zinc/89/15/32/387891532.db2.gz ZHZBMIWZDGYFHT-UHFFFAOYSA-N 0 0 208.173 0.967 10 0 BCAERN COc1cc(C#N)cc([N+](=O)[O-])c1C(N)=O ZINC000575646320 387879449 /nfs/dbraw/zinc/87/94/49/387879449.db2.gz IUVSFAHJWKRWSJ-UHFFFAOYSA-N 0 0 221.172 0.574 10 0 BCAERN CCOc1c(C#N)ccc(C(N)=O)c1[N+](=O)[O-] ZINC000575651005 387885218 /nfs/dbraw/zinc/88/52/18/387885218.db2.gz UMSXWHRRIZSVDF-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CCOc1cc(C#N)c([N+](=O)[O-])cc1C(N)=O ZINC000575651023 387885696 /nfs/dbraw/zinc/88/56/96/387885696.db2.gz UPMCUDOXIODXCN-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2OCC[C@@H]2C)C[C@H]1O ZINC000400451700 387902810 /nfs/dbraw/zinc/90/28/10/387902810.db2.gz NNRGJTAQELXCIQ-LNFKQOIKSA-N 0 0 227.304 0.641 10 0 BCAERN CC[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188955015 134942232 /nfs/dbraw/zinc/94/22/32/134942232.db2.gz IHARICCVEZFDIF-RKDXNWHRSA-N 0 0 212.293 0.770 10 0 BCAERN C[C@H](CS(C)(=O)=O)C(=O)N[C@H]1C[C@H]1C ZINC000245436292 387945116 /nfs/dbraw/zinc/94/51/16/387945116.db2.gz UXPPRQONBJFNJK-PRJMDXOYSA-N 0 0 219.306 0.192 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)[C@H](C)COC)C(=O)OC ZINC000246160269 388013990 /nfs/dbraw/zinc/01/39/90/388013990.db2.gz QVESTZKSDGPBAP-AEJSXWLSSA-N 0 0 245.319 0.973 10 0 BCAERN Cc1cc(C(=O)NC[C@@H]2CCCO2)nc(N)n1 ZINC000058084845 177789261 /nfs/dbraw/zinc/78/92/61/177789261.db2.gz RYDLYRDTSVNFNI-QMMMGPOBSA-N 0 0 236.275 0.276 10 0 BCAERN O=C1CC[C@@H](Nc2ccc3nccnc3n2)CN1 ZINC000083421320 388051763 /nfs/dbraw/zinc/05/17/63/388051763.db2.gz YQHNYBSPNJTDJS-MRVPVSSYSA-N 0 0 243.270 0.715 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2ccccc2N)C1 ZINC000083888778 388065247 /nfs/dbraw/zinc/06/52/47/388065247.db2.gz YMNFPUTWWBYCMK-SNVBAGLBSA-N 0 0 249.314 0.329 10 0 BCAERN O=C([O-])c1ccc(N2CC[NH2+]CC2)s1 ZINC000070609649 388085932 /nfs/dbraw/zinc/08/59/32/388085932.db2.gz UGVBSUWDVVJPFH-UHFFFAOYSA-N 0 0 212.274 0.856 10 0 BCAERN CCc1nnc(CN2CCOC(C)(C)C2)n1C ZINC000195074538 388096698 /nfs/dbraw/zinc/09/66/98/388096698.db2.gz BLRRWALOHNFRFD-UHFFFAOYSA-N 0 0 238.335 0.988 10 0 BCAERN COCCCN(C)Cc1nnnn1C(C)C ZINC000195114021 388097283 /nfs/dbraw/zinc/09/72/83/388097283.db2.gz BJHJDARXWZIPFM-UHFFFAOYSA-N 0 0 227.312 0.722 10 0 BCAERN O=S1(=O)CCN[C@@H](c2cccs2)C1 ZINC000070627626 388135579 /nfs/dbraw/zinc/13/55/79/388135579.db2.gz WRDIBILKHDTCCB-SSDOTTSWSA-N 0 0 217.315 0.807 10 0 BCAERN CC[C@@H](C(N)=O)[N@@H+]1CCSC[C@H]1C ZINC000251193999 388253256 /nfs/dbraw/zinc/25/32/56/388253256.db2.gz DFPQUWLOXYSJMW-SFYZADRCSA-N 0 0 202.323 0.688 10 0 BCAERN CCN(C)C(=O)[C@@H]1CCNCC1(F)F ZINC000261528908 135154215 /nfs/dbraw/zinc/15/42/15/135154215.db2.gz WJJFRKSNOOSEGC-ZETCQYMHSA-N 0 0 206.236 0.710 10 0 BCAERN CO[C@]1(C(=O)Nc2cn[nH]c2)CCOC1 ZINC000276625151 388350849 /nfs/dbraw/zinc/35/08/49/388350849.db2.gz UHWXOGBUCQSDPF-SECBINFHSA-N 0 0 211.221 0.154 10 0 BCAERN Nc1cnc(C(=O)N[C@@H]2CCC[C@H](O)C2)cn1 ZINC000646417358 388354298 /nfs/dbraw/zinc/35/42/98/388354298.db2.gz GRUKLBIOVULYLF-SFYZADRCSA-N 0 0 236.275 0.092 10 0 BCAERN CNC(=O)[C@H](C)CN(C)C(=O)OC(C)C ZINC000234367893 388355238 /nfs/dbraw/zinc/35/52/38/388355238.db2.gz JAZKXDOQOJJNNY-MRVPVSSYSA-N 0 0 216.281 0.845 10 0 BCAERN O=C(N[C@@H]1CCCNC1=O)c1ccoc1Cl ZINC000236041073 388377251 /nfs/dbraw/zinc/37/72/51/388377251.db2.gz PKVVARCXAJIMNB-SSDOTTSWSA-N 0 0 242.662 0.941 10 0 BCAERN COC(=O)[C@@H]1CN(c2nncs2)C[C@H]1C ZINC000251899805 388378810 /nfs/dbraw/zinc/37/88/10/388378810.db2.gz WHIVKZUXFWVBDC-RNFRBKRXSA-N 0 0 227.289 0.783 10 0 BCAERN OC[C@H](O)CSCc1cncc(F)c1 ZINC000236498687 388379199 /nfs/dbraw/zinc/37/91/99/388379199.db2.gz TUFQUHSSGXDNDK-VIFPVBQESA-N 0 0 217.265 0.807 10 0 BCAERN CCO[C@@]1(C(=O)NCCCF)CCOC1 ZINC000401868115 388380077 /nfs/dbraw/zinc/38/00/77/388380077.db2.gz UPDIRYMSHSJDCI-JTQLQIEISA-N 0 0 219.256 0.658 10 0 BCAERN CC(C)C1(NCc2nc(N)nc(N)n2)CC1 ZINC000292908768 388383779 /nfs/dbraw/zinc/38/37/79/388383779.db2.gz FFRLEMITZQGLCH-UHFFFAOYSA-N 0 0 222.296 0.314 10 0 BCAERN NCC(F)(F)CNc1ncnc2c1CCC2 ZINC000164925146 388387758 /nfs/dbraw/zinc/38/77/58/388387758.db2.gz WFBJQVKGFLXMKO-UHFFFAOYSA-N 0 0 228.246 0.971 10 0 BCAERN C[C@H]1CN(C(=O)N2CCOCC2)CC[C@@H]1O ZINC000164592191 388394194 /nfs/dbraw/zinc/39/41/94/388394194.db2.gz IKMHAQIERDZCNT-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN CCC1(NC(=O)[C@@H]2CNC(=O)C2)CCCC1 ZINC000336157875 388456074 /nfs/dbraw/zinc/45/60/74/388456074.db2.gz BSHMCOFYRRMCNW-VIFPVBQESA-N 0 0 224.304 0.962 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@]2(C)CO)O1 ZINC000515595429 256750215 /nfs/dbraw/zinc/75/02/15/256750215.db2.gz MGSUUVQKUAJGHP-FOGDFJRCSA-N 0 0 227.304 0.927 10 0 BCAERN COC(=O)[C@@H](O)CNc1cc(C)nc(C)n1 ZINC000133907936 388472048 /nfs/dbraw/zinc/47/20/48/388472048.db2.gz YBJZOPPLFDQMOH-QMMMGPOBSA-N 0 0 225.248 0.039 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)C1CC(F)(F)C1 ZINC000337734106 388474085 /nfs/dbraw/zinc/47/40/85/388474085.db2.gz OOOFFKNZXXDPDY-POYBYMJQSA-N 0 0 246.257 0.815 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@H]1CCCS1 ZINC000337800738 388474089 /nfs/dbraw/zinc/47/40/89/388474089.db2.gz YRFFDPGNTMVUDN-CIUDSAMLSA-N 0 0 242.344 0.665 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)Cc1cccnc1 ZINC000337760411 388474253 /nfs/dbraw/zinc/47/42/53/388474253.db2.gz ZANKMMAGRZLYQT-ONGXEEELSA-N 0 0 247.298 0.407 10 0 BCAERN CCN(CCOCCO)C(=O)C1CC(C)C1 ZINC000573023744 388407483 /nfs/dbraw/zinc/40/74/83/388407483.db2.gz UVJSGOFFELNSHZ-UHFFFAOYSA-N 0 0 229.320 0.890 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1Cc1ccn(C)n1 ZINC000295025850 388407714 /nfs/dbraw/zinc/40/77/14/388407714.db2.gz NPCCHTSJEUVDSY-ONGXEEELSA-N 0 0 209.293 0.765 10 0 BCAERN C[C@H]1[C@H](O)CCC[N@@H+]1CCc1cnn(C)c1 ZINC000296512343 388423765 /nfs/dbraw/zinc/42/37/65/388423765.db2.gz ZQWVJGFEEHILAT-CMPLNLGQSA-N 0 0 223.320 0.808 10 0 BCAERN CO[C@@]1(C(=O)NCC(F)(F)F)CCOC1 ZINC000355483200 388546681 /nfs/dbraw/zinc/54/66/81/388546681.db2.gz HUGLPXUURAMULZ-ZETCQYMHSA-N 0 0 227.182 0.470 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C[C@@H](C)O)CCOC1 ZINC000356225259 388547880 /nfs/dbraw/zinc/54/78/80/388547880.db2.gz RYIPWOJTWYMFMB-IQJOONFLSA-N 0 0 231.292 0.068 10 0 BCAERN CC[C@](C)(O)CNC(=O)[C@]1(OC)CCOC1 ZINC000356333743 388548237 /nfs/dbraw/zinc/54/82/37/388548237.db2.gz RJKBIPAXSLTDFY-QWRGUYRKSA-N 0 0 231.292 0.069 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CSC[C@H]2C)CCOC1 ZINC000342339638 388497780 /nfs/dbraw/zinc/49/77/80/388497780.db2.gz FAYFGZPFDMQOIB-FXPVBKGRSA-N 0 0 245.344 0.660 10 0 BCAERN CO[C@@]1(C(=O)N(C)[C@H]2CCOC2)CCOC1 ZINC000342687992 388498820 /nfs/dbraw/zinc/49/88/20/388498820.db2.gz NGHCCIGTWGKHPZ-ONGXEEELSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CO[C@@H](C)C2)C1 ZINC000345520572 388514511 /nfs/dbraw/zinc/51/45/11/388514511.db2.gz LPPRDTWCGHVEGK-LNFKQOIKSA-N 0 0 243.303 0.020 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CO[C@H](C)C2)C1 ZINC000345520570 388514792 /nfs/dbraw/zinc/51/47/92/388514792.db2.gz LPPRDTWCGHVEGK-LMLFDSFASA-N 0 0 243.303 0.020 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)C1CCOCC1 ZINC000135916195 388514929 /nfs/dbraw/zinc/51/49/29/388514929.db2.gz IRGQBLGCQKZRBL-PSASIEDQSA-N 0 0 240.303 0.054 10 0 BCAERN CO[C@]1(C(=O)N[C@@H](C)C(F)(F)F)CCOC1 ZINC000346005522 388518489 /nfs/dbraw/zinc/51/84/89/388518489.db2.gz YTOCWRODQJXIIF-POYBYMJQSA-N 0 0 241.209 0.859 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC2CC2)CCOC1 ZINC000352523263 388535469 /nfs/dbraw/zinc/53/54/69/388535469.db2.gz LMZIOYJSIQFECL-NSHDSACASA-N 0 0 213.277 0.660 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@H]2CC[C@H](O)CC2)O1 ZINC000245534905 388587611 /nfs/dbraw/zinc/58/76/11/388587611.db2.gz YTPNBXTUDUZQIH-GWOFURMSSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H]1C[C@H]1Nc1nccnc1C(N)=S ZINC000054398368 388594187 /nfs/dbraw/zinc/59/41/87/388594187.db2.gz KOBIFSNNGGOQQD-NTSWFWBYSA-N 0 0 208.290 0.931 10 0 BCAERN CC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000379179650 388595588 /nfs/dbraw/zinc/59/55/88/388595588.db2.gz ACHMTKNUAPWIDC-BZNPZCIMSA-N 0 0 210.277 0.413 10 0 BCAERN O=C(NCC1CC(O)C1)c1n[nH]c2c1CCCC2 ZINC000530092382 388608132 /nfs/dbraw/zinc/60/81/32/388608132.db2.gz UXUZINVUXZHLIR-UHFFFAOYSA-N 0 0 249.314 0.789 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCCC[C@@H]2O)O1 ZINC000187402774 388608926 /nfs/dbraw/zinc/60/89/26/388608926.db2.gz BWOVJLLBZKAVRX-RCWTZXSCSA-N 0 0 227.304 0.974 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C2(C)CC2)C[C@H]1C ZINC000246071642 388615773 /nfs/dbraw/zinc/61/57/73/388615773.db2.gz YBVXNBNUEPPAFW-MNOVXSKESA-N 0 0 240.347 0.700 10 0 BCAERN O=C(N[C@H]1CCCC[C@H]1CO)c1cccnn1 ZINC000528843610 388578191 /nfs/dbraw/zinc/57/81/91/388578191.db2.gz YGKROTLLTPCQGL-UWVGGRQHSA-N 0 0 235.287 0.758 10 0 BCAERN O=C([C@@H]1CCCC12CC2)N1CCO[C@H](CO)C1 ZINC000528865695 388579673 /nfs/dbraw/zinc/57/96/73/388579673.db2.gz UNIYWVBCYIFWRB-QWRGUYRKSA-N 0 0 239.315 0.786 10 0 BCAERN Cc1ccc(CCNC(=O)[C@H]2CNC(=O)C2)o1 ZINC000521128890 256835128 /nfs/dbraw/zinc/83/51/28/256835128.db2.gz NGOKIGGGHOEJSG-SECBINFHSA-N 0 0 236.271 0.383 10 0 BCAERN Cc1ncccc1C(=O)N1CCCNC(=O)[C@@H]1C ZINC000191760804 388669383 /nfs/dbraw/zinc/66/93/83/388669383.db2.gz ALSMSYYDWNUHIX-JTQLQIEISA-N 0 0 247.298 0.741 10 0 BCAERN Cc1ncccc1C(=O)N1CCCNC(=O)[C@H]1C ZINC000191760816 388669596 /nfs/dbraw/zinc/66/95/96/388669596.db2.gz ALSMSYYDWNUHIX-SNVBAGLBSA-N 0 0 247.298 0.741 10 0 BCAERN CCc1nnc(CN2CCO[C@@H](C)[C@H]2C)n1C ZINC000248131209 388674255 /nfs/dbraw/zinc/67/42/55/388674255.db2.gz OMRPDHVRSAUBCK-ZJUUUORDSA-N 0 0 238.335 0.987 10 0 BCAERN CSC1CCN(c2nnc(N)o2)CC1 ZINC000300931936 388623107 /nfs/dbraw/zinc/62/31/07/388623107.db2.gz ZVZXHZASNXJJMH-UHFFFAOYSA-N 0 0 214.294 0.984 10 0 BCAERN O=C(c1ccccc1)N1CC[C@@H]2OCC[NH2+][C@@H]2C1 ZINC000403984548 388632546 /nfs/dbraw/zinc/63/25/46/388632546.db2.gz HATANQGXUNLPTM-OLZOCXBDSA-N 0 0 246.310 0.890 10 0 BCAERN CC[C@H](C)C(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000246617253 388646159 /nfs/dbraw/zinc/64/61/59/388646159.db2.gz CUAKAJVTOKPHFL-SDDRHHMPSA-N 0 0 242.363 0.946 10 0 BCAERN CCc1cnc(CN2C[C@@H](OC)C[C@H]2CO)o1 ZINC000551926052 388647211 /nfs/dbraw/zinc/64/72/11/388647211.db2.gz DQSBDWRKUDFVBC-ONGXEEELSA-N 0 0 240.303 0.819 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)CC(=O)N(C)C ZINC000191242495 388661325 /nfs/dbraw/zinc/66/13/25/388661325.db2.gz RZNPHAUREHZPCX-UWVGGRQHSA-N 0 0 242.319 0.348 10 0 BCAERN CCCN(CCO)C(=O)[C@@H]1OCC[C@@H]1C ZINC000124175029 388661517 /nfs/dbraw/zinc/66/15/17/388661517.db2.gz VHPNEOSOFBXKGT-VHSXEESVSA-N 0 0 215.293 0.642 10 0 BCAERN O=C(NCC1CC(O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250645444 388738638 /nfs/dbraw/zinc/73/86/38/388738638.db2.gz JPGVEENEULZHNT-UIVZKNLVSA-N 0 0 209.289 0.920 10 0 BCAERN C[C@H](NC(=O)Cc1cnn(C)c1)C1CC1 ZINC000194767822 388742253 /nfs/dbraw/zinc/74/22/53/388742253.db2.gz SGLLQJQCQVBVDW-QMMMGPOBSA-N 0 0 207.277 0.877 10 0 BCAERN Cn1nnnc1-c1cc(Br)ncn1 ZINC000575451510 388744211 /nfs/dbraw/zinc/74/42/11/388744211.db2.gz IZIKDYAJENCFCB-UHFFFAOYSA-N 0 0 241.052 0.430 10 0 BCAERN CC(=O)N1CCN(c2ccc(N)nc2)CC1 ZINC000019868389 388751388 /nfs/dbraw/zinc/75/13/88/388751388.db2.gz AVPNJCGJPXIQOG-UHFFFAOYSA-N 0 0 220.276 0.332 10 0 BCAERN C[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)[C@@H]1C ZINC000227507284 388752481 /nfs/dbraw/zinc/75/24/81/388752481.db2.gz TWFXJCHUBMADHS-BBBLOLIVSA-N 0 0 224.304 0.770 10 0 BCAERN CC(C)[C@H](CCO)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225840647 388691332 /nfs/dbraw/zinc/69/13/32/388691332.db2.gz OGIFXUZRCQHNOC-GARJFASQSA-N 0 0 229.320 0.935 10 0 BCAERN NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)C2 ZINC000027942631 388697028 /nfs/dbraw/zinc/69/70/28/388697028.db2.gz JHEBAWUKZGBHBM-UHFFFAOYSA-N 0 0 246.675 0.482 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1C(F)(F)F ZINC000528512124 388707851 /nfs/dbraw/zinc/70/78/51/388707851.db2.gz YABHQRXUYDWTSU-RXMQYKEDSA-N 0 0 217.212 0.973 10 0 BCAERN CC(C)OC(=O)N[C@H](C)CN1CCOCC1 ZINC000127106178 388715154 /nfs/dbraw/zinc/71/51/54/388715154.db2.gz VUSYZXYIOPWESV-SNVBAGLBSA-N 0 0 230.308 0.842 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C[C@@H](O)CSC ZINC000249294424 388715776 /nfs/dbraw/zinc/71/57/76/388715776.db2.gz XLAKBEAUHJVYSS-ZJUUUORDSA-N 0 0 247.360 0.738 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@H]1C(=O)NCC[C@@H]1C ZINC000249586831 388729224 /nfs/dbraw/zinc/72/92/24/388729224.db2.gz OMPZYHMAFCNXKR-QEYWKRMJSA-N 0 0 242.319 0.034 10 0 BCAERN Cc1cc(=O)c(-c2nnc([C@H](C)N)o2)c[nH]1 ZINC000083350360 177713192 /nfs/dbraw/zinc/71/31/92/177713192.db2.gz OSLPRCIPPSNWMJ-LURJTMIESA-N 0 0 220.232 0.753 10 0 BCAERN CCCC[C@@H](COC)NC(=O)[C@H]1CNC(=O)C1 ZINC000128880842 388802234 /nfs/dbraw/zinc/80/22/34/388802234.db2.gz ZSFRGXHULMVWNT-ZJUUUORDSA-N 0 0 242.319 0.444 10 0 BCAERN O=C1C[C@H](c2ccc(Br)cn2)NN1 ZINC000575454289 388760724 /nfs/dbraw/zinc/76/07/24/388760724.db2.gz VZCWMDNRAIITIU-SSDOTTSWSA-N 0 0 242.076 0.910 10 0 BCAERN C[C@H](O)CCNC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C ZINC000252680877 388769651 /nfs/dbraw/zinc/76/96/51/388769651.db2.gz DNFHBDSNZQWPCT-GEVSDDDWSA-N 0 0 229.320 0.933 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000228728057 388772197 /nfs/dbraw/zinc/77/21/97/388772197.db2.gz WCOLTECWTGMYFT-DTWKUNHWSA-N 0 0 213.277 0.252 10 0 BCAERN CCCCOC[C@H](O)CNCC(F)(F)CO ZINC000228740141 388772707 /nfs/dbraw/zinc/77/27/07/388772707.db2.gz RGUMJAYCJJCZPV-SECBINFHSA-N 0 0 241.278 0.381 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H]1C ZINC000229388540 388787238 /nfs/dbraw/zinc/78/72/38/388787238.db2.gz LBTVZMKXIQLRFJ-HLTSFMKQSA-N 0 0 210.277 0.237 10 0 BCAERN N#CC(=NNc1ccc(C#N)cc1)C(N)=O ZINC000254521773 388818378 /nfs/dbraw/zinc/81/83/78/388818378.db2.gz NSVBCLOFHYMEIV-UHFFFAOYSA-N 0 0 213.200 0.335 10 0 BCAERN O=C(c1cncs1)N1CC[C@@H](CCO)C1 ZINC000230185632 388818846 /nfs/dbraw/zinc/81/88/46/388818846.db2.gz LLLYAONSVLDDFL-QMMMGPOBSA-N 0 0 226.301 0.988 10 0 BCAERN CCN(C)C(=O)[C@H](C)NC(=O)OC(C)C ZINC000231848566 388844326 /nfs/dbraw/zinc/84/43/26/388844326.db2.gz YSENHFOKZFFXGS-QMMMGPOBSA-N 0 0 216.281 0.988 10 0 BCAERN CNC(=O)[C@]1(C)CCN(C(=O)OC(C)C)C1 ZINC000230896185 388831769 /nfs/dbraw/zinc/83/17/69/388831769.db2.gz GXQWFGMNRKHIGA-LLVKDONJSA-N 0 0 228.292 0.989 10 0 BCAERN CNC(=O)[C@@]1(C)CCN(C(=O)OC(C)C)C1 ZINC000230896182 388832266 /nfs/dbraw/zinc/83/22/66/388832266.db2.gz GXQWFGMNRKHIGA-NSHDSACASA-N 0 0 228.292 0.989 10 0 BCAERN CC(C)OC(=O)NCCCNS(C)(=O)=O ZINC000230992913 388834098 /nfs/dbraw/zinc/83/40/98/388834098.db2.gz RVQDNSYTYXHRLI-UHFFFAOYSA-N 0 0 238.309 0.060 10 0 BCAERN O[C@H](c1ccns1)[C@H]1C[NH2+]CCS1 ZINC000575468764 388841983 /nfs/dbraw/zinc/84/19/83/388841983.db2.gz FICPVQHDJPMKFX-HTQZYQBOSA-N 0 0 216.331 0.882 10 0 BCAERN Cc1cc(-c2cnc(N)cn2)nc(N)n1 ZINC000072204166 177686582 /nfs/dbraw/zinc/68/65/82/177686582.db2.gz KZURKGKECVIOAL-UHFFFAOYSA-N 0 0 202.221 0.406 10 0 BCAERN NC(=S)CC(=O)Nc1cnsc1 ZINC000575492921 388946461 /nfs/dbraw/zinc/94/64/61/388946461.db2.gz NFCOJVYKAIUCEH-UHFFFAOYSA-N 0 0 201.276 0.758 10 0 BCAERN CNC(=S)N[C@H]1CO[C@@H](C(C)C)C1 ZINC000575501455 388990539 /nfs/dbraw/zinc/99/05/39/388990539.db2.gz LSOFBZDORUNFNT-HTQZYQBOSA-N 0 0 202.323 0.894 10 0 BCAERN C[C@@H](CO)Nc1ncnc2c1CN(C)CC2 ZINC000264639173 388992560 /nfs/dbraw/zinc/99/25/60/388992560.db2.gz MHCQOLYATQYJIG-QMMMGPOBSA-N 0 0 222.292 0.257 10 0 BCAERN Cc1nsc(N[C@@H]2CCc3ncnn3C2)n1 ZINC000266351593 388995758 /nfs/dbraw/zinc/99/57/58/388995758.db2.gz JQBGIJKWJHSDTE-SSDOTTSWSA-N 0 0 236.304 0.865 10 0 BCAERN Cc1c(C(=O)NC[C@@H](O)C(C)(C)C)cnn1C ZINC000269031042 389007544 /nfs/dbraw/zinc/00/75/44/389007544.db2.gz MGMQKJHPDORUOC-SNVBAGLBSA-N 0 0 239.319 0.865 10 0 BCAERN C[C@H]1CN(c2ncc(N)cn2)C[C@H](C)O1 ZINC000040455063 132347923 /nfs/dbraw/zinc/34/79/23/132347923.db2.gz YGEDWBCFSXDDRO-YUMQZZPRSA-N 0 0 208.265 0.672 10 0 BCAERN Nc1ccccc1N1C(=O)COCC1=O ZINC000041044239 132349156 /nfs/dbraw/zinc/34/91/56/132349156.db2.gz UNMVRGWXDZIYBS-UHFFFAOYSA-N 0 0 206.201 0.159 10 0 BCAERN Nc1cccc(N2C(=O)COCC2=O)c1 ZINC000041044238 132349215 /nfs/dbraw/zinc/34/92/15/132349215.db2.gz VKPMXFLZVHGEOF-UHFFFAOYSA-N 0 0 206.201 0.159 10 0 BCAERN Cc1ccc(N2CC(=O)NC(=O)C2)c(C)c1 ZINC000049816641 132358139 /nfs/dbraw/zinc/35/81/39/132358139.db2.gz CINHKIYTAYUUIP-UHFFFAOYSA-N 0 0 218.256 0.766 10 0 BCAERN CCN(C)S(=O)(=O)c1ccnc(N)c1 ZINC000050651759 169711804 /nfs/dbraw/zinc/71/18/04/169711804.db2.gz UCFBKXBJZJIYEQ-UHFFFAOYSA-N 0 0 215.278 0.304 10 0 BCAERN CCN(CC(=O)NC(C)C)CC(=O)OC(C)C ZINC000049801895 169721147 /nfs/dbraw/zinc/72/11/47/169721147.db2.gz YZLLLMBWAIFWIQ-UHFFFAOYSA-N 0 0 244.335 0.785 10 0 BCAERN COC(=O)[C@H](CC(C)C)SC[C@H](O)CO ZINC000505533308 533242038 /nfs/dbraw/zinc/24/20/38/533242038.db2.gz PUIZXENZJMAHSE-BDAKNGLRSA-N 0 0 236.333 0.661 10 0 BCAERN Cc1cccnc1C(=O)NCC1CC(O)C1 ZINC000084447355 322835413 /nfs/dbraw/zinc/83/54/13/322835413.db2.gz JFOZAYSACYIXIM-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN O=c1[nH]ncc(Cl)c1N1CCOCC1 ZINC000062339450 132240121 /nfs/dbraw/zinc/24/01/21/132240121.db2.gz CWPYSGMALUDROT-UHFFFAOYSA-N 0 0 215.640 0.672 10 0 BCAERN CC(C)c1nccnc1N1CCO[C@H](CO)C1 ZINC000357789719 132274932 /nfs/dbraw/zinc/27/49/32/132274932.db2.gz LJTVFFIQOJFFGV-JTQLQIEISA-N 0 0 237.303 0.798 10 0 BCAERN COC(=O)c1cnc(N2CCCCC2)[nH]c1=O ZINC000026444165 132292452 /nfs/dbraw/zinc/29/24/52/132292452.db2.gz MRYLQGBQEOEFCT-UHFFFAOYSA-N 0 0 237.259 0.547 10 0 BCAERN c1nnc(N2CC[NH2+]CC2)nc1N1CCCCC1 ZINC000026471865 132293406 /nfs/dbraw/zinc/29/34/06/132293406.db2.gz PSQWFCZEJPLEFH-UHFFFAOYSA-N 0 0 248.334 0.272 10 0 BCAERN Cc1cc2nc(N3CCOCC3)[nH]c(=O)c2n1C ZINC000073665645 132303493 /nfs/dbraw/zinc/30/34/93/132303493.db2.gz STNBGARVJJEGIR-UHFFFAOYSA-N 0 0 248.286 0.407 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1c1ncc(F)cn1 ZINC000294960299 132307800 /nfs/dbraw/zinc/30/78/00/132307800.db2.gz JYLLKCNHKLFUSV-CBAPKCEASA-N 0 0 211.240 0.965 10 0 BCAERN CC(=O)CC(=O)N1CCN(c2ncccn2)CC1 ZINC000019412985 132311200 /nfs/dbraw/zinc/31/12/00/132311200.db2.gz PMWSNEJBNSBQFL-UHFFFAOYSA-N 0 0 248.286 0.104 10 0 BCAERN COC(=O)c1cc(=O)[nH]c(N2CCCCC2)n1 ZINC000002209833 132314956 /nfs/dbraw/zinc/31/49/56/132314956.db2.gz SILYNBJRGZGQQZ-UHFFFAOYSA-N 0 0 237.259 0.547 10 0 BCAERN CN1c2ccccc2S(=O)(=O)N=C1N ZINC000017142372 132324015 /nfs/dbraw/zinc/32/40/15/132324015.db2.gz JFIQUNPFQZKHRO-UHFFFAOYSA-N 0 0 211.246 0.140 10 0 BCAERN CN1CCN(c2ncccc2C(N)=S)CC1 ZINC000019483647 132325534 /nfs/dbraw/zinc/32/55/34/132325534.db2.gz JYHSRONEHDXJGU-UHFFFAOYSA-N 0 0 236.344 0.468 10 0 BCAERN COC(=O)N1CCN(c2ccc(N)cn2)CC1 ZINC000035367841 132338247 /nfs/dbraw/zinc/33/82/47/132338247.db2.gz NRPXKBOIJYIOFA-UHFFFAOYSA-N 0 0 236.275 0.552 10 0 BCAERN CCNC(=O)CN1c2cc(N)ccc2OCC1=O ZINC000035453744 132338455 /nfs/dbraw/zinc/33/84/55/132338455.db2.gz SOPASUJFRJCQIL-UHFFFAOYSA-N 0 0 249.270 0.130 10 0 BCAERN Nc1ccc(N2CCC(O)CC2)c2nonc21 ZINC000035675229 132339123 /nfs/dbraw/zinc/33/91/23/132339123.db2.gz ZZENDYHHIOXYOF-UHFFFAOYSA-N 0 0 234.259 0.766 10 0 BCAERN Nc1ccc(N2CCC[C@H](CO)C2)nc1 ZINC000036227022 132340900 /nfs/dbraw/zinc/34/09/00/132340900.db2.gz MINZLHRDQJFFTR-VIFPVBQESA-N 0 0 207.277 0.873 10 0 BCAERN Nc1cc(F)cc(N2CCNC(=O)C2)c1 ZINC000037666525 132344994 /nfs/dbraw/zinc/34/49/94/132344994.db2.gz XOXDKWWBNNGESL-UHFFFAOYSA-N 0 0 209.224 0.344 10 0 BCAERN O=c1[nH]cc2c(c1N1CCOCC1)NCC2 ZINC000039319127 132346809 /nfs/dbraw/zinc/34/68/09/132346809.db2.gz CEPFTUIBIGTJGP-UHFFFAOYSA-N 0 0 221.260 0.180 10 0 BCAERN C[C@@H]1CN(c2ncc(N)cn2)C[C@H](C)O1 ZINC000040455060 132347866 /nfs/dbraw/zinc/34/78/66/132347866.db2.gz YGEDWBCFSXDDRO-OCAPTIKFSA-N 0 0 208.265 0.672 10 0 BCAERN CC(C)Oc1ncnc(N2CCOCC2)c1N ZINC000040725238 132348506 /nfs/dbraw/zinc/34/85/06/132348506.db2.gz AMKPAIAQLYSKSA-UHFFFAOYSA-N 0 0 238.291 0.683 10 0 BCAERN Cc1cc(C)c(C(=O)[O-])c(N2CC[NH2+]CC2)n1 ZINC000042420163 132351377 /nfs/dbraw/zinc/35/13/77/132351377.db2.gz KNFAYXRXDHPWLK-UHFFFAOYSA-N 0 0 235.287 0.806 10 0 BCAERN C[C@@H]1CC[C@@H](C(N)=O)CN1c1ncc(N)cn1 ZINC000042427795 132352063 /nfs/dbraw/zinc/35/20/63/132352063.db2.gz QSSNRHMZFHXZID-HTQZYQBOSA-N 0 0 235.291 0.149 10 0 BCAERN CNC(=O)[C@H]1CCCCN1c1ncccc1N ZINC000044412663 132354032 /nfs/dbraw/zinc/35/40/32/132354032.db2.gz BJXXZUVELLZNCW-SNVBAGLBSA-N 0 0 234.303 0.769 10 0 BCAERN C[C@H]1CCCCN1c1nc(=O)cc(N)[nH]1 ZINC000049474091 132356026 /nfs/dbraw/zinc/35/60/26/132356026.db2.gz HEMKZUHEEZCHFS-ZETCQYMHSA-N 0 0 208.265 0.731 10 0 BCAERN Nc1cc(F)cc(N2CCS(=O)CC2)c1 ZINC000049692555 132356576 /nfs/dbraw/zinc/35/65/76/132356576.db2.gz FMDZGFCNZQBKAB-UHFFFAOYSA-N 0 0 228.292 0.977 10 0 BCAERN Cc1cc(C)cc(N2CC(=O)NC(=O)C2)c1 ZINC000049816647 132358027 /nfs/dbraw/zinc/35/80/27/132358027.db2.gz YVZVLMKNSBUPBS-UHFFFAOYSA-N 0 0 218.256 0.766 10 0 BCAERN Cc1ccc(N2CC[NH+]([C@H](C)C(=O)[O-])CC2)nc1 ZINC000058022123 132367963 /nfs/dbraw/zinc/36/79/63/132367963.db2.gz NMXQAEFAEZOCLB-LLVKDONJSA-N 0 0 249.314 0.985 10 0 BCAERN Cc1nc2c(nc(N3CCCCC3)[nH]c2=O)[nH]1 ZINC000072417114 132397285 /nfs/dbraw/zinc/39/72/85/132397285.db2.gz BGIHKHPZYVBNHV-UHFFFAOYSA-N 0 0 233.275 0.945 10 0 BCAERN Nc1cccc(N2CCO[C@H](CO)C2)c1 ZINC000088091460 132428100 /nfs/dbraw/zinc/42/81/00/132428100.db2.gz WNWXHXSBHNYJCG-NSHDSACASA-N 0 0 208.261 0.466 10 0 BCAERN OC[C@H]1CN(c2ncnc3ccccc32)CCO1 ZINC000094267436 132428542 /nfs/dbraw/zinc/42/85/42/132428542.db2.gz BUAKLJLMMKGVCL-SNVBAGLBSA-N 0 0 245.282 0.827 10 0 BCAERN CC[C@H]1C(=O)NCCN1c1ccc(N)c(OC)c1 ZINC000104240098 132435489 /nfs/dbraw/zinc/43/54/89/132435489.db2.gz ZPWSGFRNEGAIDO-NSHDSACASA-N 0 0 249.314 0.992 10 0 BCAERN Cn1cccc1C(=O)N1CC[C@H](CCO)C1 ZINC000162411953 133520729 /nfs/dbraw/zinc/52/07/29/133520729.db2.gz VWZNUEWODKKDMS-SNVBAGLBSA-N 0 0 222.288 0.870 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CC(C)(C)O)O1 ZINC000087924186 133541201 /nfs/dbraw/zinc/54/12/01/133541201.db2.gz OHHIBYOHJIFJPZ-DTWKUNHWSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)CC(=O)N1CCO[C@H](CO)C1 ZINC000088093231 133546837 /nfs/dbraw/zinc/54/68/37/133546837.db2.gz MOMLZXNQAPBJDO-VIFPVBQESA-N 0 0 201.266 0.252 10 0 BCAERN CC[C@@H](C)C(=O)N1CCO[C@@H](CO)C1 ZINC000088093076 133546874 /nfs/dbraw/zinc/54/68/74/133546874.db2.gz PNRDWYRAPCMQFC-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@H](CO)C2)O1 ZINC000088141842 133551473 /nfs/dbraw/zinc/55/14/73/133551473.db2.gz GBUVRYOFVTVBMX-OUAUKWLOSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CC2CC(O)C2)O1 ZINC000088141957 133551555 /nfs/dbraw/zinc/55/15/55/133551555.db2.gz ZONCUYDDAQSWAX-PMUOWJKOSA-N 0 0 227.304 0.783 10 0 BCAERN CCS(=O)(=O)N1C[C@H](OC)C[C@@H]1COC ZINC000343175866 133630930 /nfs/dbraw/zinc/63/09/30/133630930.db2.gz WPSBTGKVYRVMDT-RKDXNWHRSA-N 0 0 237.321 0.072 10 0 BCAERN C[C@H]1CCN(S(=O)(=O)[C@H]2CCCOC2)C1 ZINC000334509068 133664838 /nfs/dbraw/zinc/66/48/38/133664838.db2.gz OLYCEJAXRVVZII-UWVGGRQHSA-N 0 0 233.333 0.837 10 0 BCAERN C[C@H]1COCCN1C(=O)C1CCC(=O)CC1 ZINC000343664891 133698961 /nfs/dbraw/zinc/69/89/61/133698961.db2.gz CQHORABJUKEESL-VIFPVBQESA-N 0 0 225.288 0.993 10 0 BCAERN C[C@@H]1C[C@H](O)CN1C(=O)N1CCSCC1 ZINC000335126719 133793317 /nfs/dbraw/zinc/79/33/17/133793317.db2.gz MIVBJCFUCUYEJX-BDAKNGLRSA-N 0 0 230.333 0.610 10 0 BCAERN C[C@H]1COCCN1C(=O)NC[C@@H]1CCCOC1 ZINC000335931792 134010798 /nfs/dbraw/zinc/01/07/98/134010798.db2.gz LSVMNGBVEWHKOI-QWRGUYRKSA-N 0 0 242.319 0.843 10 0 BCAERN C[C@H]1COCCN1C(=O)N[C@H]1CCCOCC1 ZINC000335957856 134023729 /nfs/dbraw/zinc/02/37/29/134023729.db2.gz DFRXHESKIBSZJB-QWRGUYRKSA-N 0 0 242.319 0.986 10 0 BCAERN CN(C1CCC1)S(=O)(=O)[C@H]1CCCOC1 ZINC000336005622 134048939 /nfs/dbraw/zinc/04/89/39/134048939.db2.gz BCELTBAJHDNOGV-JTQLQIEISA-N 0 0 233.333 0.980 10 0 BCAERN Cc1cc(NC(=O)[C@H]2CCc3n[nH]nc3C2)no1 ZINC000170240670 134252149 /nfs/dbraw/zinc/25/21/49/134252149.db2.gz DZGWHQHTHWAVER-ZETCQYMHSA-N 0 0 247.258 0.845 10 0 BCAERN CC(C)(C)NC(=O)[C@@H]1CCc2n[nH]nc2C1 ZINC000170240176 134252197 /nfs/dbraw/zinc/25/21/97/134252197.db2.gz UGRFKUWGEDOMGY-SSDOTTSWSA-N 0 0 222.292 0.824 10 0 BCAERN Cc1ccc([C@H](C)NCc2nc(N)nc(N)n2)o1 ZINC000171234779 134256167 /nfs/dbraw/zinc/25/61/67/134256167.db2.gz LMXBJJHJYUOYPL-ZETCQYMHSA-N 0 0 248.290 0.788 10 0 BCAERN COC[C@H](C)C(=O)N1CCCO[C@@H](C)C1 ZINC000171471281 134258662 /nfs/dbraw/zinc/25/86/62/134258662.db2.gz HTVHSQZKICNUIZ-UWVGGRQHSA-N 0 0 215.293 0.906 10 0 BCAERN CCc1nc2n(n1)C[C@@H](NC(=O)NC)CC2 ZINC000172297738 134265311 /nfs/dbraw/zinc/26/53/11/134265311.db2.gz CDZGWDJAWOVMCR-ZETCQYMHSA-N 0 0 223.280 0.084 10 0 BCAERN CCNS(=O)(=O)N1CCN2CCCC[C@@H]2C1 ZINC000172446310 134265931 /nfs/dbraw/zinc/26/59/31/134265931.db2.gz LEFOYMXVSKYWGF-SNVBAGLBSA-N 0 0 247.364 0.011 10 0 BCAERN CO[C@H](C)C(=O)N1[C@H](C)COC[C@H]1C ZINC000172574653 134268082 /nfs/dbraw/zinc/26/80/82/134268082.db2.gz AQKAQSCAHZHATL-IWSPIJDZSA-N 0 0 201.266 0.657 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1COCCO1 ZINC000172573725 134268256 /nfs/dbraw/zinc/26/82/56/134268256.db2.gz SZNQHUMISDXMPS-BBBLOLIVSA-N 0 0 229.276 0.038 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC2(CCCC2)C1 ZINC000173734248 134275192 /nfs/dbraw/zinc/27/51/92/134275192.db2.gz PLCWMTQWFOEWAR-SECBINFHSA-N 0 0 239.319 0.836 10 0 BCAERN CCCC(=O)N1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000173544325 134275380 /nfs/dbraw/zinc/27/53/80/134275380.db2.gz HLLYZYXZWNLPLE-VIFPVBQESA-N 0 0 238.291 0.813 10 0 BCAERN COC[C@@H](C)C(=O)NC[C@H](O)COCC(C)C ZINC000176344159 134290679 /nfs/dbraw/zinc/29/06/79/134290679.db2.gz LKACLUZLLKNWGL-MNOVXSKESA-N 0 0 247.335 0.419 10 0 BCAERN COC[C@@H]1CN(C(=O)[C@H]2CC[C@H](C)O2)CCO1 ZINC000178327665 134308510 /nfs/dbraw/zinc/30/85/10/134308510.db2.gz FEMRNUIQHQKSOE-GARJFASQSA-N 0 0 243.303 0.428 10 0 BCAERN CNC(=O)[C@H](NC(=O)C[C@H]1CCCO1)C(C)C ZINC000178720672 134310554 /nfs/dbraw/zinc/31/05/54/134310554.db2.gz GCDPZUYJAFPUEL-MWLCHTKSSA-N 0 0 242.319 0.442 10 0 BCAERN C[C@@H](CO)N(C)Cc1nnc(C2CC2)n1C ZINC000179310022 134320038 /nfs/dbraw/zinc/32/00/38/134320038.db2.gz QMPXHCQWCSKMDP-QMMMGPOBSA-N 0 0 224.308 0.505 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCOCC2)C[C@H]1O ZINC000221217437 134322594 /nfs/dbraw/zinc/32/25/94/134322594.db2.gz KZOTYDMHSKBVRF-VHSXEESVSA-N 0 0 228.292 0.141 10 0 BCAERN CNC(=O)[C@H](NC(=O)CC[C@@H](C)OC)C(C)C ZINC000181763130 134339805 /nfs/dbraw/zinc/33/98/05/134339805.db2.gz FHWNXGDBPOENAW-MWLCHTKSSA-N 0 0 244.335 0.688 10 0 BCAERN O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CNC(=O)C1 ZINC000223969273 134343689 /nfs/dbraw/zinc/34/36/89/134343689.db2.gz RLIFCYJKKCPUEB-TUAOUCFPSA-N 0 0 244.294 0.795 10 0 BCAERN CN(C(=O)NCC(=O)NCC1CC1)C1CC1 ZINC000183778689 134353808 /nfs/dbraw/zinc/35/38/08/134353808.db2.gz IDRHXROEDGVAAB-UHFFFAOYSA-N 0 0 225.292 0.316 10 0 BCAERN Cc1csc(CN2C[C@@H](O)C[C@@H]2CO)n1 ZINC000184009262 134356064 /nfs/dbraw/zinc/35/60/64/134356064.db2.gz DPTMREHGSVONPP-BDAKNGLRSA-N 0 0 228.317 0.379 10 0 BCAERN COCCOCC(=O)N[C@@H](C)c1ncc(C)o1 ZINC000226614589 134367909 /nfs/dbraw/zinc/36/79/09/134367909.db2.gz GPIGOTBUAPULJC-VIFPVBQESA-N 0 0 242.275 0.823 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)[C@H]2CNC(=O)C2)o1 ZINC000226614648 134368074 /nfs/dbraw/zinc/36/80/74/134368074.db2.gz IXAJSOYIULRZIO-JGVFFNPUSA-N 0 0 237.259 0.296 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)NC[C@@](C)(O)CO ZINC000226625354 134368256 /nfs/dbraw/zinc/36/82/56/134368256.db2.gz BCOTUOHEXFDMJS-WCABBAIRSA-N 0 0 215.293 0.282 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCCNC2=O)ccc1O ZINC000227023955 134373931 /nfs/dbraw/zinc/37/39/31/134373931.db2.gz GWJBMKPWLPJCNF-SNVBAGLBSA-N 0 0 248.282 0.709 10 0 BCAERN CC1(CNC(=O)[C@@H]2CNC(=O)C2)CCOCC1 ZINC000227817298 134395395 /nfs/dbraw/zinc/39/53/95/134395395.db2.gz OVFKJKOKJFOYPK-VIFPVBQESA-N 0 0 240.303 0.055 10 0 BCAERN COC(=O)C1(CNC(=O)[C@H]2CC[C@@H](C)O2)CC1 ZINC000187921903 134474952 /nfs/dbraw/zinc/47/49/52/134474952.db2.gz GLIGHVDOCMEXLB-RKDXNWHRSA-N 0 0 241.287 0.623 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000230175140 134486204 /nfs/dbraw/zinc/48/62/04/134486204.db2.gz UPSCXGUZUNGBEA-MXWKQRLJSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H]1C(=O)NCCCN1C(=O)C1=CCCCO1 ZINC000188081718 134488981 /nfs/dbraw/zinc/48/89/81/134488981.db2.gz PVGSFFVFYAJZOX-VIFPVBQESA-N 0 0 238.287 0.418 10 0 BCAERN CSC[C@@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188855666 134538189 /nfs/dbraw/zinc/53/81/89/134538189.db2.gz LCFKMHRYMODRHL-BDAKNGLRSA-N 0 0 244.360 0.723 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N(CCO)C1CC1 ZINC000189453680 134547810 /nfs/dbraw/zinc/54/78/10/134547810.db2.gz QVGLKDSNLCTATQ-GXSJLCMTSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CCC[C@@H]1CO ZINC000189796358 134551908 /nfs/dbraw/zinc/55/19/08/134551908.db2.gz RJLFKCOBWQKGJS-AXFHLTTASA-N 0 0 227.304 0.785 10 0 BCAERN CCC(C)(C)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000189997985 134555497 /nfs/dbraw/zinc/55/54/97/134555497.db2.gz IBCZWXCXPJJTEP-QMMMGPOBSA-N 0 0 212.293 0.675 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NC(C)(C)CC(N)=O ZINC000190227620 134558981 /nfs/dbraw/zinc/55/89/81/134558981.db2.gz GKYPPJBFGIJOMK-RKDXNWHRSA-N 0 0 242.319 0.572 10 0 BCAERN COC(=O)CC1(CSC[C@H](O)CO)CC1 ZINC000234524109 134579677 /nfs/dbraw/zinc/57/96/77/134579677.db2.gz JNTUROWCCNOULF-MRVPVSSYSA-N 0 0 234.317 0.416 10 0 BCAERN CC[C@H]1CCCN(C(=O)[C@@H](C)NC(N)=O)C1 ZINC000048935025 134626936 /nfs/dbraw/zinc/62/69/36/134626936.db2.gz ZAYZNFWOENOAGS-BDAKNGLRSA-N 0 0 227.308 0.692 10 0 BCAERN NC(=O)[C@H](O)c1ccc(Cl)c(F)c1 ZINC000050977641 134670231 /nfs/dbraw/zinc/67/02/31/134670231.db2.gz KHENRVYMBVDIRG-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN O=C([C@@H]1CCOC1)N1CCC[C@@H]1CCCO ZINC000052760487 134710189 /nfs/dbraw/zinc/71/01/89/134710189.db2.gz FVCILGJYIVPUSQ-GHMZBOCLSA-N 0 0 227.304 0.786 10 0 BCAERN CN(C)C(=O)NCC1(CO)CCCC1 ZINC000062577465 134808245 /nfs/dbraw/zinc/80/82/45/134808245.db2.gz FFNCWAYIXIPGBN-UHFFFAOYSA-N 0 0 200.282 0.810 10 0 BCAERN CC(=O)N(C)CC(=O)N[C@@H]1COc2ccccc21 ZINC000194875714 134832577 /nfs/dbraw/zinc/83/25/77/134832577.db2.gz CRHJVBQZWJOZQS-LLVKDONJSA-N 0 0 248.282 0.715 10 0 BCAERN O=C(c1cnccn1)N1CCN2CCCC[C@H]2C1 ZINC000195076699 134834711 /nfs/dbraw/zinc/83/47/11/134834711.db2.gz UPHZJIXXXOWMHA-NSHDSACASA-N 0 0 246.314 0.787 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](C)[C@H]1CCCO1 ZINC000246084548 134876960 /nfs/dbraw/zinc/87/69/60/134876960.db2.gz FFIBYGVGQCBCNK-IVZWLZJFSA-N 0 0 215.293 0.953 10 0 BCAERN CCOCCCC(=O)N1CCCNC(=O)[C@H]1C ZINC000188956705 134942343 /nfs/dbraw/zinc/94/23/43/134942343.db2.gz FWFZOEVZPQHAAB-SNVBAGLBSA-N 0 0 242.319 0.540 10 0 BCAERN Cc1ccc([C@H](C)NS(N)(=O)=O)o1 ZINC000074038419 134942563 /nfs/dbraw/zinc/94/25/63/134942563.db2.gz FLNKKNQWRGMJCU-LURJTMIESA-N 0 0 204.251 0.442 10 0 BCAERN C[C@H](O)C1CCN(C(=O)N(C)C)CC1 ZINC000082275958 134948267 /nfs/dbraw/zinc/94/82/67/134948267.db2.gz AOOBETIIIZIKLT-QMMMGPOBSA-N 0 0 200.282 0.761 10 0 BCAERN CCOCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000070226218 134982982 /nfs/dbraw/zinc/98/29/82/134982982.db2.gz MSJRJZNALRCIJU-DTWKUNHWSA-N 0 0 201.266 0.707 10 0 BCAERN CO[C@H](C)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O ZINC000248420960 135008040 /nfs/dbraw/zinc/00/80/40/135008040.db2.gz MAEXWDBSGQDXQY-OPRDCNLKSA-N 0 0 223.272 0.973 10 0 BCAERN C[C@H](O)CN(C(=O)[C@@H]1CC[C@@H](C)O1)[C@@H](C)CO ZINC000248875903 135024429 /nfs/dbraw/zinc/02/44/29/135024429.db2.gz CKYLIEJXPWZOBR-MMWGEVLESA-N 0 0 245.319 0.144 10 0 BCAERN OC[C@@H](O)CSCCOCC(F)(F)F ZINC000086660801 135093447 /nfs/dbraw/zinc/09/34/47/135093447.db2.gz QCDSSYSIWQXTJZ-ZCFIWIBFSA-N 0 0 234.239 0.652 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N1CC[C@](C)(O)C1 ZINC000249555483 135041168 /nfs/dbraw/zinc/04/11/68/135041168.db2.gz LSWMKAZRCIQDED-NHCYSSNCSA-N 0 0 227.304 0.785 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@@H]2CC=CCC2)C1 ZINC000250576621 135053555 /nfs/dbraw/zinc/05/35/55/135053555.db2.gz ZQWXUXZFAPXJNM-VXGBXAGGSA-N 0 0 238.331 0.790 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)NC[C@H]1CN(C)CCO1 ZINC000250569361 135054314 /nfs/dbraw/zinc/05/43/14/135054314.db2.gz WFVYBYULDMULME-KXUCPTDWSA-N 0 0 212.293 0.089 10 0 BCAERN O=C([C@H]1[C@@H]2CCC[C@@H]21)N1CCO[C@@H](CO)C1 ZINC000251102537 135064132 /nfs/dbraw/zinc/06/41/32/135064132.db2.gz KDCRRZPGWCOOSE-ZNSHCXBVSA-N 0 0 225.288 0.252 10 0 BCAERN COC(=O)CCCSC[C@H](O)CO ZINC000086659030 135091559 /nfs/dbraw/zinc/09/15/59/135091559.db2.gz DNQGJZFAHLAREB-SSDOTTSWSA-N 0 0 208.279 0.026 10 0 BCAERN CCCCCNC(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660073 135092558 /nfs/dbraw/zinc/09/25/58/135092558.db2.gz QTFHJQATASRTSU-UWVGGRQHSA-N 0 0 249.376 0.768 10 0 BCAERN CCC(C)(C)NC(=O)CSC[C@@H](O)CO ZINC000086660731 135093273 /nfs/dbraw/zinc/09/32/73/135093273.db2.gz SVXRMIWKUXGEOX-QMMMGPOBSA-N 0 0 235.349 0.378 10 0 BCAERN CCOCCCN1CCO[C@@H](CO)C1 ZINC000086831721 135097096 /nfs/dbraw/zinc/09/70/96/135097096.db2.gz VKLFBDQIQPPCEO-SNVBAGLBSA-N 0 0 203.282 0.106 10 0 BCAERN CC(C)NC(=O)[C@H]1CCNCC1(F)F ZINC000261528985 135155101 /nfs/dbraw/zinc/15/51/01/135155101.db2.gz YVZHNHAETWCWAD-SSDOTTSWSA-N 0 0 206.236 0.756 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)CCO1 ZINC000261534647 135167988 /nfs/dbraw/zinc/16/79/88/135167988.db2.gz SJJNNKVGCUBGOY-MRVPVSSYSA-N 0 0 226.280 0.139 10 0 BCAERN CC[C@H](C)CN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000096474459 135184528 /nfs/dbraw/zinc/18/45/28/135184528.db2.gz MXGRIZCOGUVVQZ-IUCAKERBSA-N 0 0 212.293 0.627 10 0 BCAERN CO[C@]1(C(=O)N2C[C@H](O)C(C)(C)C2)CCOC1 ZINC000344727839 135185485 /nfs/dbraw/zinc/18/54/85/135185485.db2.gz DNYPSJBWZWMROW-JOYOIKCWSA-N 0 0 243.303 0.021 10 0 BCAERN O=C(NCC(F)F)[C@H]1CCNCC1(F)F ZINC000261544861 135186207 /nfs/dbraw/zinc/18/62/07/135186207.db2.gz JGMMVAHCNKMWQW-RXMQYKEDSA-N 0 0 228.189 0.613 10 0 BCAERN O=C(Nc1cn[nH]c1)[C@H]1CC(F)(F)CN1 ZINC000261549195 135187763 /nfs/dbraw/zinc/18/77/63/135187763.db2.gz OIIOZJDBHGWRBU-ZCFIWIBFSA-N 0 0 216.191 0.345 10 0 BCAERN C[C@@H]1C[C@H]1NC(=O)[C@@H]1CCNCC1(F)F ZINC000261550856 135190490 /nfs/dbraw/zinc/19/04/90/135190490.db2.gz PTTIEKYTNNIQDF-GJMOJQLCSA-N 0 0 218.247 0.756 10 0 BCAERN O=S(=O)(NC[C@H]1CCC[C@H]1O)C1CC1 ZINC000084232434 135193804 /nfs/dbraw/zinc/19/38/04/135193804.db2.gz OBKNJYHDKZSTLR-VXNVDRBHSA-N 0 0 219.306 0.229 10 0 BCAERN CSC[C@H](C)NC(=O)[C@@H]1CC(F)(F)CN1 ZINC000261560466 135200933 /nfs/dbraw/zinc/20/09/33/135200933.db2.gz ZZLHXDOINZPSHX-BQBZGAKWSA-N 0 0 238.303 0.851 10 0 BCAERN CCCCNC(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000261569136 135211480 /nfs/dbraw/zinc/21/14/80/135211480.db2.gz GEILNHJSFZXXNK-JTQLQIEISA-N 0 0 214.309 0.657 10 0 BCAERN Cc1noc(CN2CC(O)(C3CC3)C2)n1 ZINC000084377195 135215578 /nfs/dbraw/zinc/21/55/78/135215578.db2.gz JWYDTOMSMMSBFL-UHFFFAOYSA-N 0 0 209.249 0.335 10 0 BCAERN C[C@H]1C(=O)NCCCN1Cc1cnc(N)s1 ZINC000261583875 135225241 /nfs/dbraw/zinc/22/52/41/135225241.db2.gz PIFZABVLIQIVLC-ZETCQYMHSA-N 0 0 240.332 0.436 10 0 BCAERN C[C@H](CO)NC(=O)NCC1C[C@@H](C)O[C@H](C)C1 ZINC000342228345 135253847 /nfs/dbraw/zinc/25/38/47/135253847.db2.gz YDEFMCNMHVDCRV-OPRDCNLKSA-N 0 0 244.335 0.870 10 0 BCAERN C[C@@H](CO)NC(=O)NC[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000342228342 135254025 /nfs/dbraw/zinc/25/40/25/135254025.db2.gz YDEFMCNMHVDCRV-MMWGEVLESA-N 0 0 244.335 0.870 10 0 BCAERN [NH3+][C@H](C(=O)NCC(F)(F)F)C1CCOCC1 ZINC000261801727 135254823 /nfs/dbraw/zinc/25/48/23/135254823.db2.gz HAGLIGHXDKXWNY-ZETCQYMHSA-N 0 0 240.225 0.419 10 0 BCAERN C[C@H]1CCC[C@@H]1NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261855562 135257542 /nfs/dbraw/zinc/25/75/42/135257542.db2.gz BRGDSSZMIRSYGZ-VLEAKVRGSA-N 0 0 226.320 0.668 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)CC(F)F ZINC000261875798 135258919 /nfs/dbraw/zinc/25/89/19/135258919.db2.gz DQTWGVROLVNDFL-SVRRBLITSA-N 0 0 222.235 0.087 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC1CCCCC1 ZINC000261897971 135260773 /nfs/dbraw/zinc/26/07/73/135260773.db2.gz HHQNGJREPHHXTA-KOLCDFICSA-N 0 0 226.320 0.812 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)CC(C)(C)C ZINC000262017779 135273093 /nfs/dbraw/zinc/27/30/93/135273093.db2.gz WHTHBKBUJNIUQD-ZJUUUORDSA-N 0 0 228.336 0.868 10 0 BCAERN C[C@@H](NC(=O)[C@H]1NCCO[C@@H]1C)C1CC1 ZINC000262047242 135276209 /nfs/dbraw/zinc/27/62/09/135276209.db2.gz ZGAIFBAYSXQIHA-MRTMQBJTSA-N 0 0 212.293 0.278 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N(C)C1CCC1 ZINC000262064104 135276554 /nfs/dbraw/zinc/27/65/54/135276554.db2.gz ARVDFSDNQAGYKD-SCZZXKLOSA-N 0 0 212.293 0.374 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NC[C@@H]1CCCS1 ZINC000262066897 135276883 /nfs/dbraw/zinc/27/68/83/135276883.db2.gz BGUJWEWSQXGVBA-UTLUCORTSA-N 0 0 244.360 0.375 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCSCC1 ZINC000262323768 135293075 /nfs/dbraw/zinc/29/30/75/135293075.db2.gz RNZGAUBQIBSHQO-ZJUUUORDSA-N 0 0 244.360 0.329 10 0 BCAERN CCC[C@@H]([NH2+]CCN1CCCC1=O)C(=O)[O-] ZINC000262331817 135293634 /nfs/dbraw/zinc/29/36/34/135293634.db2.gz YGWLFFAZXCWABW-SECBINFHSA-N 0 0 228.292 0.452 10 0 BCAERN CSC[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262383689 135298029 /nfs/dbraw/zinc/29/80/29/135298029.db2.gz XFSRZBFKULUEGT-YIZRAAEISA-N 0 0 232.349 0.231 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@H]1CCCCO1 ZINC000084452969 135309049 /nfs/dbraw/zinc/30/90/49/135309049.db2.gz HGRMNEGVHDFKFU-VQXHTEKXSA-N 0 0 227.304 0.785 10 0 BCAERN CC(=O)NC1CC([N@@H+](CC(=O)[O-])CC2CC2)C1 ZINC000262687218 135314084 /nfs/dbraw/zinc/31/40/84/135314084.db2.gz CSTTUWQNBKKZRR-UHFFFAOYSA-N 0 0 240.303 0.450 10 0 BCAERN CCN(CC)C(=O)C[N@H+](C)CC1CC(O)C1 ZINC000084453642 135327074 /nfs/dbraw/zinc/32/70/74/135327074.db2.gz XIBRNNXUZVXQKT-UHFFFAOYSA-N 0 0 228.336 0.558 10 0 BCAERN O=C(NCc1c[nH]cn1)[C@H]1CC(F)(F)CN1 ZINC000263176654 135337281 /nfs/dbraw/zinc/33/72/81/135337281.db2.gz GHIYSUBJBIOCSF-SSDOTTSWSA-N 0 0 230.218 0.023 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CC(F)(F)CN2)CCCO1 ZINC000263219930 135340416 /nfs/dbraw/zinc/34/04/16/135340416.db2.gz LRXJHDZRCPUMLK-RKDXNWHRSA-N 0 0 248.273 0.621 10 0 BCAERN CN(Cc1ccon1)C(=O)[C@H]1CC(F)(F)CN1 ZINC000263227144 135341132 /nfs/dbraw/zinc/34/11/32/135341132.db2.gz MYJHHKSRGACNTK-MRVPVSSYSA-N 0 0 245.229 0.630 10 0 BCAERN C[C@@H]1[C@@H](CO)CCN1C(=O)N1CCSCC1 ZINC000334345511 135365823 /nfs/dbraw/zinc/36/58/23/135365823.db2.gz OZKRNNXBGAALGH-NXEZZACHSA-N 0 0 244.360 0.858 10 0 BCAERN CC1(C)CC(C(=O)N2CCO[C@@H](CO)C2)C1 ZINC000334370101 135375725 /nfs/dbraw/zinc/37/57/25/135375725.db2.gz OIABSLCKWCVJOF-SNVBAGLBSA-N 0 0 227.304 0.642 10 0 BCAERN Cc1ccnc(N2CC[C@@H](CCO)C2)n1 ZINC000078365151 135394058 /nfs/dbraw/zinc/39/40/58/135394058.db2.gz JXWKUMJXTUZOEL-JTQLQIEISA-N 0 0 207.277 0.994 10 0 BCAERN C[C@@H](C(=O)N1CCO[C@H](CO)C1)C(C)(C)C ZINC000334205718 135399111 /nfs/dbraw/zinc/39/91/11/135399111.db2.gz VCASUONVZJTMPJ-UWVGGRQHSA-N 0 0 229.320 0.888 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CSC2(C)C)CCOC1 ZINC000334399425 135399775 /nfs/dbraw/zinc/39/97/75/135399775.db2.gz MJJULUYJQBTSHG-GZMMTYOYSA-N 0 0 245.344 0.802 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)CC(F)(F)F ZINC000335924367 135424611 /nfs/dbraw/zinc/42/46/11/135424611.db2.gz JICXESFACSBOCG-NTSWFWBYSA-N 0 0 238.209 0.722 10 0 BCAERN Nc1cccc(C(=O)N[C@@H]2CCC(=O)NC2)c1 ZINC000082291109 135433413 /nfs/dbraw/zinc/43/34/13/135433413.db2.gz IKPPDMMFCXQGJI-SNVBAGLBSA-N 0 0 233.271 0.277 10 0 BCAERN COC(=O)CCCC(=O)N1[C@H](C)COC[C@H]1C ZINC000164736296 135437952 /nfs/dbraw/zinc/43/79/52/135437952.db2.gz GEOSJQALNMCOPE-NXEZZACHSA-N 0 0 243.303 0.966 10 0 BCAERN CCN(CC)S(=O)(=O)NCC(=O)C(C)C ZINC000083154083 135444905 /nfs/dbraw/zinc/44/49/05/135444905.db2.gz BGJSFAFSSKYKMM-UHFFFAOYSA-N 0 0 236.337 0.388 10 0 BCAERN O=C1CC[C@H](Nc2ccc3nccnc3n2)CN1 ZINC000083421322 135448052 /nfs/dbraw/zinc/44/80/52/135448052.db2.gz YQHNYBSPNJTDJS-QMMMGPOBSA-N 0 0 243.270 0.715 10 0 BCAERN CCOCCN(C)Cc1nnnn1C(C)C ZINC000093313361 135593019 /nfs/dbraw/zinc/59/30/19/135593019.db2.gz SEMDGSWTLCVLLT-UHFFFAOYSA-N 0 0 227.312 0.722 10 0 BCAERN Cc1ccnc(C(=O)N2CCOC[C@@H]2C)n1 ZINC000348127895 136033117 /nfs/dbraw/zinc/03/31/17/136033117.db2.gz RWRIYIQHMGGRQV-VIFPVBQESA-N 0 0 221.260 0.646 10 0 BCAERN CCN(C(=O)[C@H]1CNC(=O)C1)C1CCC1 ZINC000335324488 136051307 /nfs/dbraw/zinc/05/13/07/136051307.db2.gz VEFYEEOYTBKRHM-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)C1(C)CCCC1 ZINC000335336740 136056379 /nfs/dbraw/zinc/05/63/79/136056379.db2.gz NGJUNMRONIHKAK-SECBINFHSA-N 0 0 224.304 0.914 10 0 BCAERN COC[C@H](C)C(=O)NCCNC(=O)C(C)(C)C ZINC000103389733 397779518 /nfs/dbraw/zinc/77/95/18/397779518.db2.gz VFSDUSHNWIBYOY-VIFPVBQESA-N 0 0 244.335 0.547 10 0 BCAERN C[C@@]1(c2ccc(O)cc2)NNC(=O)CO1 ZINC000098084848 397812344 /nfs/dbraw/zinc/81/23/44/397812344.db2.gz GKJYQBFMKOVBMW-SNVBAGLBSA-N 0 0 208.217 0.216 10 0 BCAERN Cc1csc(NC(=O)[C@@H]2CNC(=O)C2)n1 ZINC000110342177 397812433 /nfs/dbraw/zinc/81/24/33/397812433.db2.gz ORWUNXUOBHFXSL-LURJTMIESA-N 0 0 225.273 0.526 10 0 BCAERN COCCc1noc(Cn2ccnc2C)n1 ZINC000065224646 397941764 /nfs/dbraw/zinc/94/17/64/397941764.db2.gz AEOHCPWYBKLFPF-UHFFFAOYSA-N 0 0 222.248 0.812 10 0 BCAERN Cc1cnn(C)c1C(=O)c1cnccn1 ZINC000306919602 397950016 /nfs/dbraw/zinc/95/00/16/397950016.db2.gz BHFQDOIWXAPHIQ-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN CCOC(=O)[C@@H]1CCC(=O)[C@@H]1C(=O)OCC ZINC000196346540 397956547 /nfs/dbraw/zinc/95/65/47/397956547.db2.gz HSRINSDQWXZVKU-VXNVDRBHSA-N 0 0 228.244 0.708 10 0 BCAERN CCc1nnc(CN2CCO[C@@H](CC)C2)n1C ZINC000195061703 397899812 /nfs/dbraw/zinc/89/98/12/397899812.db2.gz JTRIWCOHQWSNHF-JTQLQIEISA-N 0 0 238.335 0.988 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cccc(N)c2)C1 ZINC000616662621 397915115 /nfs/dbraw/zinc/91/51/15/397915115.db2.gz CHPCVWYWNRLPDY-SNVBAGLBSA-N 0 0 235.287 0.763 10 0 BCAERN Cc1n[nH]cc1CNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000087918047 397993108 /nfs/dbraw/zinc/99/31/08/397993108.db2.gz WKAWDTRUIAIFIP-GMSGAONNSA-N 0 0 223.276 0.902 10 0 BCAERN [NH3+][C@H](C[N-]C(=O)C(F)(F)F)[C@H]1CCCO1 ZINC000307167999 397999793 /nfs/dbraw/zinc/99/97/93/397999793.db2.gz TUXSUSIONFFJDR-PHDIDXHHSA-N 0 0 226.198 0.171 10 0 BCAERN Cc1coc(N[C@@H]2CC[S@@](=O)C2)n1 ZINC000307179656 398009210 /nfs/dbraw/zinc/00/92/10/398009210.db2.gz IRMDJSNKAAPADZ-FUXBKTLASA-N 0 0 200.263 0.916 10 0 BCAERN C[NH+](C)[C@]1(CC(=O)[O-])CCOC1(C)C ZINC000307182802 398013829 /nfs/dbraw/zinc/01/38/29/398013829.db2.gz WFZODQDBHWCKLU-JTQLQIEISA-N 0 0 201.266 0.960 10 0 BCAERN CC1(S(=O)(=O)N[C@@H]2CCC[C@H](O)C2)CC1 ZINC000649653328 398022815 /nfs/dbraw/zinc/02/28/15/398022815.db2.gz LUQMJUVOSBPNSL-BDAKNGLRSA-N 0 0 233.333 0.762 10 0 BCAERN Cc1ccnc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000048936420 398049518 /nfs/dbraw/zinc/04/95/18/398049518.db2.gz VBIQPQHYHJDHII-SSDOTTSWSA-N 0 0 222.248 0.385 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=S)NN)O1 ZINC000575509894 397970563 /nfs/dbraw/zinc/97/05/63/397970563.db2.gz QNXWUADTYXNGQY-RNFRBKRXSA-N 0 0 203.311 0.282 10 0 BCAERN NNC(=S)N[C@@H]1CCCSCC1 ZINC000575519094 397976796 /nfs/dbraw/zinc/97/67/96/397976796.db2.gz ZYNSDCHDISOGOZ-ZCFIWIBFSA-N 0 0 205.352 0.610 10 0 BCAERN COC(=O)[C@]1(C)N[C@@H](C)Cc2nc[nH]c21 ZINC000584883732 397981403 /nfs/dbraw/zinc/98/14/03/397981403.db2.gz ADWRWKGBUKIRCV-QUBYGPBYSA-N 0 0 209.249 0.332 10 0 BCAERN CCOC(=O)Cc1c(N)ccc(N)c1O ZINC000575725813 398068648 /nfs/dbraw/zinc/06/86/48/398068648.db2.gz JGLJXJOFVZWATF-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN CC(C)[C@@H](O)C[C@@H]1CCS(=O)(=O)C1 ZINC000043658031 398070002 /nfs/dbraw/zinc/07/00/02/398070002.db2.gz BDPHUTJVICINAN-IUCAKERBSA-N 0 0 206.307 0.828 10 0 BCAERN CS(=O)(=O)CC[C@H]1CCCC[C@@H]1O ZINC000043658388 398070081 /nfs/dbraw/zinc/07/00/81/398070081.db2.gz VMMOTYHVXQUKIV-BDAKNGLRSA-N 0 0 206.307 0.972 10 0 BCAERN O=S1(=O)c2ccccc2[C@H]2COCCN21 ZINC000584613907 398077909 /nfs/dbraw/zinc/07/79/09/398077909.db2.gz NFXBIFGGWYMBTD-SECBINFHSA-N 0 0 225.269 0.762 10 0 BCAERN C=CC(=O)NC1CN(c2cnc3[nH]ccc3n2)C1 ZINC000584627418 398080168 /nfs/dbraw/zinc/08/01/68/398080168.db2.gz RGDRZJVLPNSFLD-UHFFFAOYSA-N 0 0 243.270 0.449 10 0 BCAERN CC1([C@H]2[C@H]3CC[C@@H]4C[C@H](O)[C@@H]2ON43)OCCO1 ZINC000584659824 398083300 /nfs/dbraw/zinc/08/33/00/398083300.db2.gz VIHHUURRZJOQPZ-UVOCVTCTSA-N 0 0 241.287 0.277 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000223960549 398100589 /nfs/dbraw/zinc/10/05/89/398100589.db2.gz NOOVDQVQWMEWCD-KXUCPTDWSA-N 0 0 224.304 0.817 10 0 BCAERN CCN(CC)C(=O)N1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000128781143 398103174 /nfs/dbraw/zinc/10/31/74/398103174.db2.gz MQQDVLWTLGRDTO-GHMZBOCLSA-N 0 0 241.335 0.463 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2cc(C)on2)C1 ZINC000284540097 398127261 /nfs/dbraw/zinc/12/72/61/398127261.db2.gz HAMJTTLDDAWXAX-WDEREUQCSA-N 0 0 226.276 0.565 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000040472263 167095614 /nfs/dbraw/zinc/09/56/14/167095614.db2.gz GNNMMWZRZWEMDC-SECBINFHSA-N 0 0 228.292 0.450 10 0 BCAERN CC(C)NS(=O)(=O)[C@@H]1CCCOC1 ZINC000306969559 167127822 /nfs/dbraw/zinc/12/78/22/167127822.db2.gz SBUCUDNMRWSSLE-MRVPVSSYSA-N 0 0 207.295 0.493 10 0 BCAERN CC(C)N[C@](C)(C(N)=O)c1ccccn1 ZINC000037446532 167141841 /nfs/dbraw/zinc/14/18/41/167141841.db2.gz MJZDIFPTEBEWFN-NSHDSACASA-N 0 0 207.277 0.780 10 0 BCAERN OC[C@H](O)CSCCOC[C@H]1CCCO1 ZINC000530907213 322898119 /nfs/dbraw/zinc/89/81/19/322898119.db2.gz VNGROJZFQCYCNP-VHSXEESVSA-N 0 0 236.333 0.268 10 0 BCAERN CC1CC(C(=O)NC[C@]2(O)CCOC2)C1 ZINC000533716909 322901690 /nfs/dbraw/zinc/90/16/90/322901690.db2.gz ULQHINIMVDCCHW-NWGYLPEXSA-N 0 0 213.277 0.300 10 0 BCAERN COC[C@@H](C)NCc1nnnn1C(C)(C)C ZINC000393808872 487584364 /nfs/dbraw/zinc/58/43/64/487584364.db2.gz YRGLJCCYDQLVMF-MRVPVSSYSA-N 0 0 227.312 0.553 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(N)=O ZINC000107258533 322912763 /nfs/dbraw/zinc/91/27/63/322912763.db2.gz SQGNCVVKJIZGLC-RQJHMYQMSA-N 0 0 232.255 0.819 10 0 BCAERN CCCNC(=O)NC[C@@H]1CC(=O)N(C)C1 ZINC000074904920 487591162 /nfs/dbraw/zinc/59/11/62/487591162.db2.gz WJFUWUNSOXOURM-QMMMGPOBSA-N 0 0 213.281 0.174 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000082382180 487600510 /nfs/dbraw/zinc/60/05/10/487600510.db2.gz BPPYRQNPMAEFCI-BDAKNGLRSA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)S(=O)(=O)CCn1cc(N)ccc1=O ZINC000037687097 167317007 /nfs/dbraw/zinc/31/70/07/167317007.db2.gz WTFCFCRFULGNNN-UHFFFAOYSA-N 0 0 244.316 0.254 10 0 BCAERN Cn1ncc(C(=O)NC[C@@H](O)C(C)(C)C)c1N ZINC000680498281 487607122 /nfs/dbraw/zinc/60/71/22/487607122.db2.gz UEJMJAJVISKSKJ-MRVPVSSYSA-N 0 0 240.307 0.139 10 0 BCAERN CCC[C@H](C)NC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000671523076 487608038 /nfs/dbraw/zinc/60/80/38/487608038.db2.gz JDRKSWYVJMXKGJ-GARJFASQSA-N 0 0 244.335 0.966 10 0 BCAERN CC(C)(C)OC(=O)NCc1ccc(N)nn1 ZINC000584881299 409712264 /nfs/dbraw/zinc/71/22/64/409712264.db2.gz QWTYUFVGRPVCCY-UHFFFAOYSA-N 0 0 224.264 1.084 10 0 BCAERN C[C@H]1O[C@H](n2cnc3c2ncnc3N)C[C@@H]1O ZINC000017378246 409668501 /nfs/dbraw/zinc/66/85/01/409668501.db2.gz FFHPXOJTVQDVMO-VQVTYTSYSA-N 0 0 235.247 0.077 10 0 BCAERN CC(F)(F)CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000662897142 409972056 /nfs/dbraw/zinc/97/20/56/409972056.db2.gz DGNHLMQHOXPPFV-YFKPBYRVSA-N 0 0 228.189 0.755 10 0 BCAERN C[C@@H]1SCC[C@H]1NC(=O)[C@@H]1CNC(=O)C1 ZINC000308925673 409936397 /nfs/dbraw/zinc/93/63/97/409936397.db2.gz KLFLDWIIAAJZNL-BIIVOSGPSA-N 0 0 228.317 0.133 10 0 BCAERN C[C@H](CNC(=O)[C@H]1COCCN1)c1ccccn1 ZINC000662843595 409949230 /nfs/dbraw/zinc/94/92/30/409949230.db2.gz TVNIAWRGUOYIJY-ZYHUDNBSSA-N 0 0 249.314 0.290 10 0 BCAERN Brc1cc(-c2nnn[n-]2)on1 ZINC000222950399 166096709 /nfs/dbraw/zinc/09/67/09/166096709.db2.gz NDEMNTNFPWRMCV-UHFFFAOYSA-N 0 0 215.998 0.617 10 0 BCAERN CC[C@@H](NC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000127497592 410331503 /nfs/dbraw/zinc/33/15/03/410331503.db2.gz WZTVSXDRUPVHAI-KCJUWKMLSA-N 0 0 228.292 0.498 10 0 BCAERN CCN(CC)C(=O)[C@@H](CC(C)C)NC(N)=O ZINC000070237271 169757093 /nfs/dbraw/zinc/75/70/93/169757093.db2.gz WJGXFFZLKKAXJL-SECBINFHSA-N 0 0 229.324 0.938 10 0 BCAERN CC(C)(C)CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-] ZINC000083357503 166567968 /nfs/dbraw/zinc/56/79/68/166567968.db2.gz MNPFIYLGNRPTSG-QMMMGPOBSA-N 0 0 230.308 0.731 10 0 BCAERN CC(C)(C)OC(=O)N1[C@@H]2C[C@H]1CNC2=O ZINC000095707220 166658281 /nfs/dbraw/zinc/65/82/81/166658281.db2.gz FMTWZULNMBYWPQ-NKWVEPMBSA-N 0 0 212.249 0.494 10 0 BCAERN O=C(Cn1cncn1)Nc1ccc(=O)[nH]c1 ZINC000394546585 410710307 /nfs/dbraw/zinc/71/03/07/410710307.db2.gz FTRKDRUTESNJDF-UHFFFAOYSA-N 0 0 219.204 0.017 10 0 BCAERN CC(C)CNc1cc(N)cc(S(N)(=O)=O)c1 ZINC000037934015 167017303 /nfs/dbraw/zinc/01/73/03/167017303.db2.gz MBGZAAZYLKZLJI-UHFFFAOYSA-N 0 0 243.332 0.984 10 0 BCAERN CC(C)N1C[C@@H](C(=O)NC(C)(C)CO)CC1=O ZINC000035607698 167028003 /nfs/dbraw/zinc/02/80/03/167028003.db2.gz MKORQQNSIZJONA-VIFPVBQESA-N 0 0 242.319 0.130 10 0 BCAERN CC(C)N1Cc2c([nH]c(=O)[nH]c2=O)C1=O ZINC000140713166 167034563 /nfs/dbraw/zinc/03/45/63/167034563.db2.gz UQKIMZIDWXCONB-UHFFFAOYSA-N 0 0 209.205 0.252 10 0 BCAERN CC(C)[NH2+]CC(=O)N1CCC[C@H](C(=O)[O-])C1 ZINC000040472040 167095114 /nfs/dbraw/zinc/09/51/14/167095114.db2.gz NVVFKOGUQYKYCD-VIFPVBQESA-N 0 0 228.292 0.308 10 0 BCAERN CC(C)NCc1nnc([C@@H]2COCCO2)o1 ZINC000055305855 167122788 /nfs/dbraw/zinc/12/27/88/167122788.db2.gz JNXFFAUANOMSGS-QMMMGPOBSA-N 0 0 227.264 0.656 10 0 BCAERN CC(C)NCc1noc(-c2cn[nH]c2)n1 ZINC000062779927 167122869 /nfs/dbraw/zinc/12/28/69/167122869.db2.gz NZIGZEIZYSFPCK-UHFFFAOYSA-N 0 0 207.237 0.958 10 0 BCAERN CC(C)NS(=O)(=O)C1[C@H](C)COC[C@H]1C ZINC000095088550 167123361 /nfs/dbraw/zinc/12/33/61/167123361.db2.gz XNNMVFXEFJVGQV-RKDXNWHRSA-N 0 0 235.349 0.985 10 0 BCAERN CC(C)NCc1noc([C@H]2COCCO2)n1 ZINC000055305652 167123664 /nfs/dbraw/zinc/12/36/64/167123664.db2.gz IBPHUCKXYVLYKN-MRVPVSSYSA-N 0 0 227.264 0.656 10 0 BCAERN CC(C)NS(=O)(=O)c1cccnc1N ZINC000050637057 167130924 /nfs/dbraw/zinc/13/09/24/167130924.db2.gz UHSZMYGNZVOSCM-UHFFFAOYSA-N 0 0 215.278 0.351 10 0 BCAERN CC(C)[NH2+][C@]1(C(=O)[O-])CN2CCC1CC2 ZINC000037183290 167143130 /nfs/dbraw/zinc/14/31/30/167143130.db2.gz OTDGEECADBHURE-LLVKDONJSA-N 0 0 212.293 0.533 10 0 BCAERN CC(C)Nc1nc(N)c(C(N)=O)s1 ZINC000095081305 167148996 /nfs/dbraw/zinc/14/89/96/167148996.db2.gz IJVBGLQWVNFWNI-UHFFFAOYSA-N 0 0 200.267 0.645 10 0 BCAERN CC(C)Nc1nn2c(nccc2=O)s1 ZINC000301126969 167151070 /nfs/dbraw/zinc/15/10/70/167151070.db2.gz QNEYANRAXQSTER-UHFFFAOYSA-N 0 0 210.262 0.971 10 0 BCAERN CC(C)OC(=O)CN1CCC(CC(N)=O)CC1 ZINC000048025190 167160228 /nfs/dbraw/zinc/16/02/28/167160228.db2.gz IEHZPZLUXMRQGR-UHFFFAOYSA-N 0 0 242.319 0.525 10 0 BCAERN CC(C)OC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061145366 167162079 /nfs/dbraw/zinc/16/20/79/167162079.db2.gz GKGRUUWOVOFWIS-UHFFFAOYSA-N 0 0 244.291 0.624 10 0 BCAERN CC(C)OC(=O)C[C@H](N)C(=O)OC(C)C ZINC000038642592 167162561 /nfs/dbraw/zinc/16/25/61/167162561.db2.gz CDGUKEIXKGHSIS-QMMMGPOBSA-N 0 0 217.265 0.607 10 0 BCAERN CC(C)OC(=S)NC1=CCS(=O)(=O)C1 ZINC000100851110 167174094 /nfs/dbraw/zinc/17/40/94/167174094.db2.gz RSAJJJBJPFMWQM-UHFFFAOYSA-N 0 0 235.330 0.598 10 0 BCAERN CC(C)OC[C@H](C)[NH2+]C[C@H]1CN(C)CCO1 ZINC000309589278 167266164 /nfs/dbraw/zinc/26/61/64/167266164.db2.gz UEYDLZADPWKPMG-RYUDHWBXSA-N 0 0 230.352 0.720 10 0 BCAERN CC(C)Oc1ccc([C@H](O)[C@H]([NH3+])C(=O)[O-])cc1 ZINC000077384540 167300370 /nfs/dbraw/zinc/30/03/70/167300370.db2.gz LPQMJQWVXMVMFX-QWRGUYRKSA-N 0 0 239.271 0.919 10 0 BCAERN CC(C)Sc1ccc2n[nH]c(=O)n2n1 ZINC000015829639 167338599 /nfs/dbraw/zinc/33/85/99/167338599.db2.gz QNNMYCPDIQGKGB-UHFFFAOYSA-N 0 0 210.262 0.918 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1C(N)=O ZINC000021509018 167344640 /nfs/dbraw/zinc/34/46/40/167344640.db2.gz HYMUKWKOQBMYOL-SFYZADRCSA-N 0 0 214.265 0.045 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C)C1 ZINC000021812480 167345304 /nfs/dbraw/zinc/34/53/04/167345304.db2.gz PNPRNOVWMYJROS-IUCAKERBSA-N 0 0 201.266 0.816 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Cn1cc(N)cn1 ZINC000035321169 167374943 /nfs/dbraw/zinc/37/49/43/167374943.db2.gz JWMJUCBIAGOBAP-MRVPVSSYSA-N 0 0 210.281 0.626 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 ZINC000046131111 167377414 /nfs/dbraw/zinc/37/74/14/167377414.db2.gz PNMMQGATNPFSEY-RKDXNWHRSA-N 0 0 212.293 0.625 10 0 BCAERN CC(=O)c1ccc(NC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110340789 411083343 /nfs/dbraw/zinc/08/33/43/411083343.db2.gz VKKFXVJBYIHEKH-JTQLQIEISA-N 0 0 246.266 0.964 10 0 BCAERN O=C(Nc1ccccn1)[C@@H]1CNC(=O)C1 ZINC000110358907 411083665 /nfs/dbraw/zinc/08/36/65/411083665.db2.gz KUKVZBGTTSBPIT-ZETCQYMHSA-N 0 0 205.217 0.156 10 0 BCAERN CCc1noc(CN2C[C@H](O)CC[C@H]2C)n1 ZINC000399236222 411027038 /nfs/dbraw/zinc/02/70/38/411027038.db2.gz KXSHJASWMPRMCP-RKDXNWHRSA-N 0 0 225.292 0.977 10 0 BCAERN CCOC(=O)N1CCOC[C@@H]1c1c[nH]nc1N ZINC000616638621 411242290 /nfs/dbraw/zinc/24/22/90/411242290.db2.gz AQVJPVAOGVWDIP-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN O=C1C[C@H](NC2N=NC(=S)S2)CN1 ZINC000229252644 411190466 /nfs/dbraw/zinc/19/04/66/411190466.db2.gz UQPNGWZZGYFCFX-VKHMYHEASA-N 0 0 216.291 0.127 10 0 BCAERN C/C(=C/C(=O)[O-])C[N@@H+]1CCC[C@@](C)(O)C1 ZINC000229254785 411190559 /nfs/dbraw/zinc/19/05/59/411190559.db2.gz UAULUCYXJDPGQU-DHHDDZJSSA-N 0 0 213.277 0.864 10 0 BCAERN OCc1ccnc(N2CCn3ccnc3C2)c1 ZINC000062255392 411197277 /nfs/dbraw/zinc/19/72/77/411197277.db2.gz AORNZEJBQHNYNE-UHFFFAOYSA-N 0 0 230.271 0.791 10 0 BCAERN CC(C)n1ccnc(-n2ccc(N)n2)c1=O ZINC000061769927 167770188 /nfs/dbraw/zinc/77/01/88/167770188.db2.gz SKYUPZGQBRJLMR-UHFFFAOYSA-N 0 0 219.248 0.592 10 0 BCAERN C[C@@H]1C[NH+](CC2(C(=O)[O-])CC2)C[C@@H](C)O1 ZINC000652366138 411218572 /nfs/dbraw/zinc/21/85/72/411218572.db2.gz DTFMHILUGPWLCA-RKDXNWHRSA-N 0 0 213.277 0.960 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](F)C[C@H]1CO ZINC000372515984 167805573 /nfs/dbraw/zinc/80/55/73/167805573.db2.gz IUGQXKUIKXBLIR-IUCAKERBSA-N 0 0 243.286 0.159 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054071290 411236745 /nfs/dbraw/zinc/23/67/45/411236745.db2.gz PGEHBMNRBSZYFF-BIIVOSGPSA-N 0 0 216.281 0.291 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccncc1 ZINC000049498250 411237908 /nfs/dbraw/zinc/23/79/08/411237908.db2.gz ZDUVDDMFRCMCCP-VIFPVBQESA-N 0 0 219.244 0.090 10 0 BCAERN CCC[C@@H](NC(=O)CC[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000310520054 411239340 /nfs/dbraw/zinc/23/93/40/411239340.db2.gz WLJRPZKBSNKXEV-NXEZZACHSA-N 0 0 242.319 0.888 10 0 BCAERN CC(C)(C)N1CC[NH2+]C[C@@H]1c1c[nH]nc1N ZINC000616636872 411240978 /nfs/dbraw/zinc/24/09/78/411240978.db2.gz GBNWBJPLEFEURU-SECBINFHSA-N 0 0 223.324 0.737 10 0 BCAERN CCOC(=O)N1CCO[C@@H](n2ccc(N)n2)C1 ZINC000616675460 411241933 /nfs/dbraw/zinc/24/19/33/411241933.db2.gz CUYKAFWAQPXFRU-SECBINFHSA-N 0 0 240.263 0.453 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2c[nH]nc2N)C1 ZINC000616677753 411242057 /nfs/dbraw/zinc/24/20/57/411242057.db2.gz VKUAYOZAMVLCAW-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)c1cnc(Cl)nc1OC ZINC000205035324 411167377 /nfs/dbraw/zinc/16/73/77/411167377.db2.gz JZOZOEGEJSRKAD-UHFFFAOYSA-N 0 0 202.597 0.925 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cc(N)n[nH]2)CC1 ZINC000616663986 411261943 /nfs/dbraw/zinc/26/19/43/411261943.db2.gz YVDFKSVSOZZBBS-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN Nc1cc([C@H]2CN(CCO)CCO2)ccn1 ZINC000616645861 411281502 /nfs/dbraw/zinc/28/15/02/411281502.db2.gz UXCXJDDNWFOMGS-SNVBAGLBSA-N 0 0 223.276 0.029 10 0 BCAERN CC1(C(=O)N[C@@H](C(=O)[O-])C2CC2)CC[NH2+]CC1 ZINC000062841531 167871230 /nfs/dbraw/zinc/87/12/30/167871230.db2.gz RGRWNKRUGWYOQT-SECBINFHSA-N 0 0 240.303 0.356 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1CCCNC(C)=O ZINC000186395515 411294144 /nfs/dbraw/zinc/29/41/44/411294144.db2.gz AJMFSOUKSKQUMW-GFCCVEGCSA-N 0 0 242.319 0.540 10 0 BCAERN C[C@H](CO)Nc1nc(F)ncc1Cl ZINC000575519695 411299518 /nfs/dbraw/zinc/29/95/18/411299518.db2.gz RMXJRDXDQCTTDZ-SCSAIBSYSA-N 0 0 205.620 1.062 10 0 BCAERN CCN(C(=O)[C@@H]1CNC(=O)C1)[C@H]1CCCOC1 ZINC000402639234 411306165 /nfs/dbraw/zinc/30/61/65/411306165.db2.gz DMMBIPYSIHQBKY-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN CC1(C)CCC[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000094268630 167914393 /nfs/dbraw/zinc/91/43/93/167914393.db2.gz ZDZKDCQFSOAKFV-SECBINFHSA-N 0 0 237.303 0.947 10 0 BCAERN Nc1ccccc1CC(=O)N[C@H]1CCCNC1=O ZINC000050397055 411257038 /nfs/dbraw/zinc/25/70/38/411257038.db2.gz AHFBGNKJUVRMOW-NSHDSACASA-N 0 0 247.298 0.206 10 0 BCAERN COC(=O)N1CCCO[C@H](c2c[nH]nc2N)C1 ZINC000616651836 411259645 /nfs/dbraw/zinc/25/96/45/411259645.db2.gz PVWRAGRLYREZRB-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN NC(=O)c1csc(N[C@H]2CCC[C@@H](O)C2)n1 ZINC000309822722 411259752 /nfs/dbraw/zinc/25/97/52/411259752.db2.gz GJZZAWPZYJXVCI-NKWVEPMBSA-N 0 0 241.316 0.957 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccc(N)nc1 ZINC000616635779 411260196 /nfs/dbraw/zinc/26/01/96/411260196.db2.gz MCRVJVSVJAGHOG-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN COC(=O)N1CCO[C@@H](n2ccc(N)n2)CC1 ZINC000616662129 411261035 /nfs/dbraw/zinc/26/10/35/411261035.db2.gz BDTHRWSZXPUOPT-SECBINFHSA-N 0 0 240.263 0.453 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]([NH3+])COC)[C@@H](CC)CO1 ZINC000403827682 411360705 /nfs/dbraw/zinc/36/07/05/411360705.db2.gz OZQLVAVHSQMFNW-AXFHLTTASA-N 0 0 244.335 0.376 10 0 BCAERN Nc1nn([C@H]2CCNC2=O)cc1Br ZINC000575567638 411362760 /nfs/dbraw/zinc/36/27/60/411362760.db2.gz ZGWOPFMVIVKNQW-YFKPBYRVSA-N 0 0 245.080 0.289 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)C1 ZINC000062966259 411334327 /nfs/dbraw/zinc/33/43/27/411334327.db2.gz JQNJHXZHURBKMS-DTWKUNHWSA-N 0 0 200.282 0.486 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCC[C@]2(O)CCOC2)O1 ZINC000403234349 411340234 /nfs/dbraw/zinc/34/02/34/411340234.db2.gz AOWLOYVOGDVYKC-FOGDFJRCSA-N 0 0 243.303 0.212 10 0 BCAERN CC1(CNC(=O)C2=NNC(=O)CC2)CCCC1 ZINC000111617732 168027590 /nfs/dbraw/zinc/02/75/90/168027590.db2.gz GUGJMPYZLNJDDD-UHFFFAOYSA-N 0 0 237.303 0.949 10 0 BCAERN CC1CCN(C(=O)N2CCO[C@H](CO)C2)CC1 ZINC000127936656 168173906 /nfs/dbraw/zinc/17/39/06/168173906.db2.gz DADNEDAMHRHXCY-NSHDSACASA-N 0 0 242.319 0.531 10 0 BCAERN CCC(=CC(=O)N1CCOC[C@@H]1C(N)=O)CC ZINC000180268418 168192272 /nfs/dbraw/zinc/19/22/72/168192272.db2.gz SSWJZLZBWHWVLZ-SNVBAGLBSA-N 0 0 240.303 0.446 10 0 BCAERN CCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061125839 168216692 /nfs/dbraw/zinc/21/66/92/168216692.db2.gz ALYCXRBIQFNATH-UHFFFAOYSA-N 0 0 214.265 0.015 10 0 BCAERN CCC(=O)NC(=S)N1CCOCC1 ZINC000015780981 168227531 /nfs/dbraw/zinc/22/75/31/168227531.db2.gz FUZVYQPBBLBSGP-UHFFFAOYSA-N 0 0 202.279 0.130 10 0 BCAERN CCC(=O)N[C@H](O)C(=O)c1cccs1 ZINC000000197619 168240749 /nfs/dbraw/zinc/24/07/49/168240749.db2.gz NNCYQJCGVBXQFD-SECBINFHSA-N 0 0 213.258 0.775 10 0 BCAERN CCC(C)(C)NC(=O)[C@H](C)N[C@@H](C)C(=O)OC ZINC000049360566 168294994 /nfs/dbraw/zinc/29/49/94/168294994.db2.gz NLZGJEPXUPHZJU-IUCAKERBSA-N 0 0 244.335 0.831 10 0 BCAERN COC(=O)N1CCCOC[C@@H]1c1cc[nH]n1 ZINC000616648920 411411542 /nfs/dbraw/zinc/41/15/42/411411542.db2.gz YOFPXTNGTVDXLV-SECBINFHSA-N 0 0 225.248 0.940 10 0 BCAERN CCN(CCOC)C(=O)c1ccc(NC)nn1 ZINC000050786692 169863229 /nfs/dbraw/zinc/86/32/29/169863229.db2.gz FCCDKGPXNBTWIR-UHFFFAOYSA-N 0 0 238.291 0.627 10 0 BCAERN CCO[C@@H]1CCCN(Cc2noc(CN)n2)C1 ZINC000305918231 411427191 /nfs/dbraw/zinc/42/71/91/411427191.db2.gz GMTAVDHKHMLUHQ-SECBINFHSA-N 0 0 240.307 0.529 10 0 BCAERN Cc1nn(C[C@@H](O)C(C)(C)C)c(=O)o1 ZINC000657278772 411439523 /nfs/dbraw/zinc/43/95/23/411439523.db2.gz GFWOONLBEPBUJY-SSDOTTSWSA-N 0 0 200.238 0.552 10 0 BCAERN CC[N@@H+]1CC[C@@H](CNC(=O)N(C)CC(=O)[O-])C1 ZINC000037645300 170007774 /nfs/dbraw/zinc/00/77/74/170007774.db2.gz AQCVACNOTRWZHA-VIFPVBQESA-N 0 0 243.307 0.054 10 0 BCAERN CC[N@@H+]1CC[C@@H](CNC(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042476568 170008033 /nfs/dbraw/zinc/00/80/33/170008033.db2.gz WTPFMSWBXBWPOT-BDAKNGLRSA-N 0 0 243.307 0.101 10 0 BCAERN CCN1CC[C@H](C(=O)C(F)(F)F)C1=O ZINC000100197040 170014350 /nfs/dbraw/zinc/01/43/50/170014350.db2.gz MYIDQAFJQRWWRM-RXMQYKEDSA-N 0 0 209.167 0.986 10 0 BCAERN CCN1C[C@@H](C(=O)N(CCO)C(C)C)CC1=O ZINC000036792783 170026719 /nfs/dbraw/zinc/02/67/19/170026719.db2.gz MTYJTNWCQDEOLU-JTQLQIEISA-N 0 0 242.319 0.084 10 0 BCAERN CCN1C[C@@H](C(=O)Nc2ccc(=O)[nH]c2)CC1=O ZINC000291350580 170028508 /nfs/dbraw/zinc/02/85/08/170028508.db2.gz UMUROLJYPIIZGC-QMMMGPOBSA-N 0 0 249.270 0.594 10 0 BCAERN CCN1C[C@@H](O)c2sccc2S1(=O)=O ZINC000020608739 170031272 /nfs/dbraw/zinc/03/12/72/170031272.db2.gz DHERCBPGUGLQTP-ZCFIWIBFSA-N 0 0 233.314 0.806 10 0 BCAERN Cc1nc(CN[C@@H]2CCNC2=O)cs1 ZINC000657523677 411541616 /nfs/dbraw/zinc/54/16/16/411541616.db2.gz HUTMWTJOQYQEEX-MRVPVSSYSA-N 0 0 211.290 0.430 10 0 BCAERN CCNC(=O)CN(C)c1ncnc(Cl)c1N ZINC000062363656 170055150 /nfs/dbraw/zinc/05/51/50/170055150.db2.gz BWPIDCVAFASUHD-UHFFFAOYSA-N 0 0 243.698 0.285 10 0 BCAERN CCNC(=O)CN(C)c1ncccc1N ZINC000049726878 170055586 /nfs/dbraw/zinc/05/55/86/170055586.db2.gz ROHVTDUTTPXJLC-UHFFFAOYSA-N 0 0 208.265 0.236 10 0 BCAERN CCNC(=O)CN(CC)C(=O)c1cc(N)c[nH]1 ZINC000042270732 170056431 /nfs/dbraw/zinc/05/64/31/170056431.db2.gz FQWRHNIAGIBOMK-UHFFFAOYSA-N 0 0 238.291 0.195 10 0 BCAERN CCNC(=O)CNC(=O)Nc1cccc(N)c1 ZINC000036779713 170062870 /nfs/dbraw/zinc/06/28/70/170062870.db2.gz JWQQDDQHMICNIT-UHFFFAOYSA-N 0 0 236.275 0.526 10 0 BCAERN CCc1cnc(CN[C@@H]2CCNC2=O)s1 ZINC000657526107 411543059 /nfs/dbraw/zinc/54/30/59/411543059.db2.gz ZZMXSKKVPPWHRN-MRVPVSSYSA-N 0 0 225.317 0.684 10 0 BCAERN CCNC(=O)CNc1ccc(N)c(OCC)n1 ZINC000036780240 170066568 /nfs/dbraw/zinc/06/65/68/170066568.db2.gz MVRRTKMUQGPHFE-UHFFFAOYSA-N 0 0 238.291 0.611 10 0 BCAERN CCNC(=O)CNc1cc2c(cc1N)CC(=O)N2 ZINC000036780214 170066623 /nfs/dbraw/zinc/06/66/23/170066623.db2.gz IRZNLYGPLOHITQ-UHFFFAOYSA-N 0 0 248.286 0.311 10 0 BCAERN CCNC(=O)COc1ccc(OC)cc1CO ZINC000037094019 170067779 /nfs/dbraw/zinc/06/77/79/170067779.db2.gz HTHYYBKIZCEQBA-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CCNC(=O)CSc1ccc(N)nc1 ZINC000037192632 170069287 /nfs/dbraw/zinc/06/92/87/170069287.db2.gz ZMJWQNWXTKXBBW-UHFFFAOYSA-N 0 0 211.290 0.892 10 0 BCAERN CCNC(=O)N1CCO[C@@H](Cn2cccn2)C1 ZINC000111787862 170074754 /nfs/dbraw/zinc/07/47/54/170074754.db2.gz PJNDZZVTTWDAMD-SNVBAGLBSA-N 0 0 238.291 0.313 10 0 BCAERN CCNC(=O)[C@@H](C)NC1=N[C@@H](C)CS1 ZINC000049221637 170088506 /nfs/dbraw/zinc/08/85/06/170088506.db2.gz ZXAWOGJMCQQQKV-NKWVEPMBSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@@H](C)Oc1ccc(C)nc1N ZINC000050440988 170089993 /nfs/dbraw/zinc/08/99/93/170089993.db2.gz PHPGKXDCFVOUFW-MRVPVSSYSA-N 0 0 223.276 0.876 10 0 BCAERN CCNC(=O)[C@@H](C)Sc1nnc(N)s1 ZINC000008293692 170090308 /nfs/dbraw/zinc/09/03/08/170090308.db2.gz ACSROTKENNPYKA-SCSAIBSYSA-N 0 0 232.334 0.737 10 0 BCAERN CCNC(=O)[C@H](C)NC1=NC[C@H](C)S1 ZINC000049221620 170095071 /nfs/dbraw/zinc/09/50/71/170095071.db2.gz QVXQVPJSIAEZCL-BQBZGAKWSA-N 0 0 215.322 0.592 10 0 BCAERN CCNC(=O)[C@H](C)NCc1cccnc1OC ZINC000037650682 170095258 /nfs/dbraw/zinc/09/52/58/170095258.db2.gz OQBBEEPAEZEALO-VIFPVBQESA-N 0 0 237.303 0.704 10 0 BCAERN CC[NH2+]CCC(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070556454 170111825 /nfs/dbraw/zinc/11/18/25/170111825.db2.gz DLBCXEIFNVEQOT-ZJUUUORDSA-N 0 0 242.319 0.746 10 0 BCAERN CC[NH2+]C[C@H](C)C(=O)N(CC)[C@@H](C)CC(=O)[O-] ZINC000061268473 170120836 /nfs/dbraw/zinc/12/08/36/170120836.db2.gz BSSGDRBJIPLKTL-UWVGGRQHSA-N 0 0 244.335 0.944 10 0 BCAERN CCNS(=O)(=O)C1[C@H](C)COC[C@H]1C ZINC000095091607 170133038 /nfs/dbraw/zinc/13/30/38/170133038.db2.gz HUHFJOQZHLIAJB-HTQZYQBOSA-N 0 0 221.322 0.597 10 0 BCAERN CC[NH2+][C@@H](CCN1CCOCC1(C)C)C(=O)[O-] ZINC000062463600 170144987 /nfs/dbraw/zinc/14/49/87/170144987.db2.gz BKWGWESXSJPGLF-JTQLQIEISA-N 0 0 244.335 0.550 10 0 BCAERN CCN[C@@H](CCn1ccnc1CC)C(=O)OC ZINC000062537296 170145637 /nfs/dbraw/zinc/14/56/37/170145637.db2.gz QFDNBWBNDSBFDI-JTQLQIEISA-N 0 0 239.319 0.987 10 0 BCAERN CC[NH2+][C@@](C)(C(N)=O)c1ccc(O)cc1 ZINC000037447656 170155217 /nfs/dbraw/zinc/15/52/17/170155217.db2.gz OAKACRZGVLOOPK-LLVKDONJSA-N 0 0 208.261 0.702 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N[C@](C)(C(=O)[O-])C1CC1 ZINC000061273281 170156942 /nfs/dbraw/zinc/15/69/42/170156942.db2.gz CXELJHSZDWAUNA-PELKAZGASA-N 0 0 242.319 0.744 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N[C@H](C(=O)[O-])C(C)(C)C ZINC000061273298 170157062 /nfs/dbraw/zinc/15/70/62/170157062.db2.gz WXBVTTHGQUOEQE-PSASIEDQSA-N 0 0 244.335 0.990 10 0 BCAERN CCN[C@H](C)c1nnc([C@H]2COCCO2)o1 ZINC000055305942 170159810 /nfs/dbraw/zinc/15/98/10/170159810.db2.gz ILAIZHMVCAESOK-HTQZYQBOSA-N 0 0 227.264 0.828 10 0 BCAERN CC[NH2+][C@H](CC(=O)N(CC)CC)C(=O)[O-] ZINC000005650453 170160654 /nfs/dbraw/zinc/16/06/54/170160654.db2.gz WOQAXLUWURNADZ-MRVPVSSYSA-N 0 0 216.281 0.308 10 0 BCAERN CC(C)(C)CS(=O)(=O)NC1CC(CO)C1 ZINC000660146169 411545425 /nfs/dbraw/zinc/54/54/25/411545425.db2.gz BKKVDJPKPTVTDD-UHFFFAOYSA-N 0 0 235.349 0.723 10 0 BCAERN CCNc1cc(CN2CCC[C@@H]2C(N)=O)ccn1 ZINC000052718346 170171918 /nfs/dbraw/zinc/17/19/18/170171918.db2.gz KSFPUHNRLYFRAQ-LLVKDONJSA-N 0 0 248.330 0.963 10 0 BCAERN CCNc1ccc(C(=O)N2CC[C@H](O)C2)cn1 ZINC000061713906 170173462 /nfs/dbraw/zinc/17/34/62/170173462.db2.gz YPUZWAHHPPRETR-JTQLQIEISA-N 0 0 235.287 0.720 10 0 BCAERN CCNc1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC000037073635 170174089 /nfs/dbraw/zinc/17/40/89/170174089.db2.gz SSVAVGYFNPGQHM-UHFFFAOYSA-N 0 0 205.217 0.648 10 0 BCAERN CCNc1nc(SC)nc(N(C)N)n1 ZINC000075624319 170177389 /nfs/dbraw/zinc/17/73/89/170177389.db2.gz QJJGXUZSMNYSKH-UHFFFAOYSA-N 0 0 214.298 0.335 10 0 BCAERN CCNc1ncnc(NCCCOC)c1N ZINC000040707306 170178189 /nfs/dbraw/zinc/17/81/89/170178189.db2.gz QSFGKKJKWCLULE-UHFFFAOYSA-N 0 0 225.296 0.939 10 0 BCAERN CCNc1snnc1CN1C(=O)CNC1=O ZINC000050818435 170179330 /nfs/dbraw/zinc/17/93/30/170179330.db2.gz BYCCSXFNNVLWMW-UHFFFAOYSA-N 0 0 241.276 0.022 10 0 BCAERN CCOC(=O)C=C1NC[C@](C)(O)[C@H]1CC ZINC000039101702 170183098 /nfs/dbraw/zinc/18/30/98/170183098.db2.gz ZIYVTNGOWWBDEV-XVOWSVCCSA-N 0 0 213.277 0.814 10 0 BCAERN CCOC(=O)C(=O)Nc1ccc(O)c(=O)cc1 ZINC000169316499 170184246 /nfs/dbraw/zinc/18/42/46/170184246.db2.gz OBDAUUIPLDHHLD-UHFFFAOYSA-N 0 0 237.211 0.254 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@H]1CCOC1 ZINC000095936068 170185512 /nfs/dbraw/zinc/18/55/12/170185512.db2.gz JNNCSDJSRLHXKM-QMMMGPOBSA-N 0 0 230.260 0.765 10 0 BCAERN CCOC(=O)C1(NC(=O)c2cncnc2)CCC1 ZINC000039073076 170190505 /nfs/dbraw/zinc/19/05/05/170190505.db2.gz XJBAMZJCQJRWPI-UHFFFAOYSA-N 0 0 249.270 0.692 10 0 BCAERN CCOC(=O)C1=CNC=C(C(=O)OCC)C1 ZINC000038891287 170192030 /nfs/dbraw/zinc/19/20/30/170192030.db2.gz LCNQMPRQBNCYHG-UHFFFAOYSA-N 0 0 225.244 0.874 10 0 BCAERN CCOC(=O)CCCOCC(=O)OCC ZINC000066347605 170202650 /nfs/dbraw/zinc/20/26/50/170202650.db2.gz MARUSUHTWINCOI-UHFFFAOYSA-N 0 0 218.249 0.909 10 0 BCAERN CCOC(=O)CN(C)C(=O)c1cc(N)cn1C ZINC000049608039 170213811 /nfs/dbraw/zinc/21/38/11/170213811.db2.gz GFNYIVSSVHGDAE-UHFFFAOYSA-N 0 0 239.275 0.242 10 0 BCAERN CCOC(=O)CN(C)C(=O)c1ccc(N)cc1 ZINC000049608025 170214118 /nfs/dbraw/zinc/21/41/18/170214118.db2.gz ZBYHLJNTACQCRO-UHFFFAOYSA-N 0 0 236.271 0.904 10 0 BCAERN CCOC(=O)CNC(=O)NCc1cccnc1 ZINC000035082425 170223256 /nfs/dbraw/zinc/22/32/56/170223256.db2.gz KCHXEYSXMICUCN-UHFFFAOYSA-N 0 0 237.259 0.444 10 0 BCAERN CCOC(=O)CNC(=O)N(C)c1ccccn1 ZINC000035321334 170223332 /nfs/dbraw/zinc/22/33/32/170223332.db2.gz KNBGNZVOUDALOK-UHFFFAOYSA-N 0 0 237.259 0.791 10 0 BCAERN CCOC(=O)CNC(=O)N(CC)[C@H](C)COC ZINC000042248693 170223461 /nfs/dbraw/zinc/22/34/61/170223461.db2.gz CQVZJXNSMIGSAH-SECBINFHSA-N 0 0 246.307 0.616 10 0 BCAERN CCOC(=O)CN[C@@H]1CCC(=O)NC1(C)C ZINC000336782010 170225950 /nfs/dbraw/zinc/22/59/50/170225950.db2.gz WLBJGASYSUNPMN-MRVPVSSYSA-N 0 0 228.292 0.196 10 0 BCAERN CCOC(=O)CNc1ncccc1C(N)=O ZINC000037472721 170228452 /nfs/dbraw/zinc/22/84/52/170228452.db2.gz VGNZTOMGZZILOG-UHFFFAOYSA-N 0 0 223.232 0.156 10 0 BCAERN CCOC(=O)Cc1cc(C(C)=O)c(N)cn1 ZINC000095773472 170235205 /nfs/dbraw/zinc/23/52/05/170235205.db2.gz KZSYGDYDKROGOZ-UHFFFAOYSA-N 0 0 222.244 0.972 10 0 BCAERN CCOC(=O)Cc1cnc(N)c(C=O)c1 ZINC000095773400 170235969 /nfs/dbraw/zinc/23/59/69/170235969.db2.gz AHJJSFWYFRYWQU-UHFFFAOYSA-N 0 0 208.217 0.582 10 0 BCAERN CCOC(=O)Cn1c(N)n[nH]c1=S ZINC000070881765 170236804 /nfs/dbraw/zinc/23/68/04/170236804.db2.gz JWKPEDMLZCTEOC-UHFFFAOYSA-N 0 0 202.239 0.086 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1C(F)(F)F ZINC000095930369 170239951 /nfs/dbraw/zinc/23/99/51/170239951.db2.gz QJYLZYSCWSOXHF-LURJTMIESA-N 0 0 226.198 0.979 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cccc(C)n1 ZINC000072201437 170253489 /nfs/dbraw/zinc/25/34/89/170253489.db2.gz MWRZYXWVRGYAQY-JTQLQIEISA-N 0 0 208.261 0.823 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1ccc(O)c(OC)c1 ZINC000061892894 170254250 /nfs/dbraw/zinc/25/42/50/170254250.db2.gz PGNLJJLFGHFYAV-VIFPVBQESA-N 0 0 239.271 0.834 10 0 BCAERN CCOC(=O)[C@@H](N)c1cccc(OC)n1 ZINC000072201440 170254691 /nfs/dbraw/zinc/25/46/91/170254691.db2.gz HPSQQISEAPPGKO-VIFPVBQESA-N 0 0 210.233 0.653 10 0 BCAERN CCOC(=O)[C@@H](O)Cc1nccs1 ZINC000076164890 170255872 /nfs/dbraw/zinc/25/58/72/170255872.db2.gz VKBJGLGXYVCARV-LURJTMIESA-N 0 0 201.247 0.610 10 0 BCAERN CCOC(=O)[C@@H]1CC(=O)NN1c1ccccc1 ZINC000034546702 170256885 /nfs/dbraw/zinc/25/68/85/170256885.db2.gz STTAICPCDXTJTD-JTQLQIEISA-N 0 0 234.255 0.860 10 0 BCAERN CCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cccc(O)c1 ZINC000096912844 170257562 /nfs/dbraw/zinc/25/75/62/170257562.db2.gz BRZDMYCGSFVPCE-MNOVXSKESA-N 0 0 249.266 0.785 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1C(=O)NC1CC1 ZINC000054457784 170258595 /nfs/dbraw/zinc/25/85/95/170258595.db2.gz KZRXDSXEAYXTKP-VIFPVBQESA-N 0 0 226.276 0.886 10 0 BCAERN CCOC(=O)[C@@H]1CNCc2cn(CC)nc21 ZINC000091304926 170259793 /nfs/dbraw/zinc/25/97/93/170259793.db2.gz FMYGSBHDYPJRSV-SECBINFHSA-N 0 0 223.276 0.653 10 0 BCAERN CCOC(=O)[C@@H]1COc2ncccc2N1 ZINC000095756237 170259831 /nfs/dbraw/zinc/25/98/31/170259831.db2.gz GFRDYRBPYVGAKC-QMMMGPOBSA-N 0 0 208.217 0.818 10 0 BCAERN CCOC(=O)[C@H](C)NCC(=O)NC(C)(C)CC ZINC000049372391 170267650 /nfs/dbraw/zinc/26/76/50/170267650.db2.gz RSFOPONNTSIKRC-VIFPVBQESA-N 0 0 244.335 0.832 10 0 BCAERN CCOC(=O)[C@H](C)NC[C@@H](O)C1CC1 ZINC000070917307 170267896 /nfs/dbraw/zinc/26/78/96/170267896.db2.gz RHOAHXGDOVNKCR-IONNQARKSA-N 0 0 201.266 0.299 10 0 BCAERN CCOC(=O)[C@H](N)CC1CCOCC1 ZINC000061892992 170274060 /nfs/dbraw/zinc/27/40/60/170274060.db2.gz CUJOOWGVXUOQTN-SECBINFHSA-N 0 0 201.266 0.694 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cccnc1OC ZINC000044355621 170274794 /nfs/dbraw/zinc/27/47/94/170274794.db2.gz AJWMIOQIBPZBBO-SECBINFHSA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@H](N)Cc1nccn1CC ZINC000061892999 170275732 /nfs/dbraw/zinc/27/57/32/170275732.db2.gz DNLOQNIXDCESQM-MRVPVSSYSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@@H]1c2ccncc2NC1=O ZINC000100667800 170278636 /nfs/dbraw/zinc/27/86/36/170278636.db2.gz FBDCETBEVSLMRD-MRVPVSSYSA-N 0 0 206.201 0.680 10 0 BCAERN CCOC(=O)[C@H]1CCCN1C(=O)NC1CC1 ZINC000054457786 170279780 /nfs/dbraw/zinc/27/97/80/170279780.db2.gz KZRXDSXEAYXTKP-SECBINFHSA-N 0 0 226.276 0.886 10 0 BCAERN CCOC(=O)[C@H]1CNN[C@H]1c1ccncc1 ZINC000071624573 170282024 /nfs/dbraw/zinc/28/20/24/170282024.db2.gz LMSIGVJPQZSJCH-UWVGGRQHSA-N 0 0 221.260 0.410 10 0 BCAERN CCOC(=O)c1[nH]c2nccnc2c1N ZINC000095830901 170286340 /nfs/dbraw/zinc/28/63/40/170286340.db2.gz FIKPYKGUSAZXBI-UHFFFAOYSA-N 0 0 206.205 0.717 10 0 BCAERN CCOC(=O)c1c(NN)n[nH]c1SC ZINC000079066572 170289486 /nfs/dbraw/zinc/28/94/86/170289486.db2.gz WTXQNNPSJNHTPC-UHFFFAOYSA-N 0 0 216.266 0.594 10 0 BCAERN CCOC(=O)c1c[nH]c2c(c1=O)[C@@H](O)CCC2 ZINC000082302680 170289884 /nfs/dbraw/zinc/28/98/84/170289884.db2.gz SSDXEBGMPGCZKR-VIFPVBQESA-N 0 0 237.255 0.921 10 0 BCAERN CCOC(=O)c1cnc2c(cnn2CC)c1O ZINC000021985265 170289995 /nfs/dbraw/zinc/28/99/95/170289995.db2.gz SBLCYEJKHYBVKD-UHFFFAOYSA-N 0 0 235.243 0.921 10 0 BCAERN CCOC(=O)c1cc(=O)[nH]c(SC)n1 ZINC000017301744 170290896 /nfs/dbraw/zinc/29/08/96/170290896.db2.gz BQUMDABJUFPZGH-UHFFFAOYSA-N 0 0 214.246 0.669 10 0 BCAERN CCOC(=O)c1cc(N)cc(C(N)=O)c1 ZINC000062350268 170292136 /nfs/dbraw/zinc/29/21/36/170292136.db2.gz XHFAXISTCDDDNU-UHFFFAOYSA-N 0 0 208.217 0.544 10 0 BCAERN CCOC(=O)c1cn2ccnc(N)c2n1 ZINC000039086929 170300762 /nfs/dbraw/zinc/30/07/62/170300762.db2.gz NKVGUMOYGZRZCR-UHFFFAOYSA-N 0 0 206.205 0.488 10 0 BCAERN CCOC(=O)c1cnc(N(C)C)[nH]c1=O ZINC000017353575 170301612 /nfs/dbraw/zinc/30/16/12/170301612.db2.gz QCIFTCNILVVFLO-UHFFFAOYSA-N 0 0 211.221 0.013 10 0 BCAERN CCOC(=O)c1cnc2cnn(C)c2c1O ZINC000089219920 170302480 /nfs/dbraw/zinc/30/24/80/170302480.db2.gz RGMIHMKHCSOKBG-UHFFFAOYSA-N 0 0 221.216 0.851 10 0 BCAERN CCOC(=O)c1nc(Cl)nc(N)c1N ZINC000039630748 170307000 /nfs/dbraw/zinc/30/70/00/170307000.db2.gz SUUKOHGTBGCQIA-UHFFFAOYSA-N 0 0 216.628 0.471 10 0 BCAERN CCOC(=O)c1nc(C2CCOCC2)n(C)n1 ZINC000103922681 170307054 /nfs/dbraw/zinc/30/70/54/170307054.db2.gz PXALPGIUWSYQCV-UHFFFAOYSA-N 0 0 239.275 0.886 10 0 BCAERN CCOC(=O)c1sc(N)nc1CO ZINC000039085191 170310879 /nfs/dbraw/zinc/31/08/79/170310879.db2.gz WBYRGTSHEKSBKF-UHFFFAOYSA-N 0 0 202.235 0.394 10 0 BCAERN CCOC(CCN1C(=O)COCC1=O)OCC ZINC000104348651 170315386 /nfs/dbraw/zinc/31/53/86/170315386.db2.gz ACFAIQNSAHDRLF-UHFFFAOYSA-N 0 0 245.275 0.161 10 0 BCAERN CCOC1CN(C(=O)[C@@]2(OC)CCOC2)C1 ZINC000341232834 170335413 /nfs/dbraw/zinc/33/54/13/170335413.db2.gz YUNSLPQTGAUQAW-LLVKDONJSA-N 0 0 229.276 0.039 10 0 BCAERN CCOC1CN(S(=O)(=O)[C@@H]2CCCOC2)C1 ZINC000328846759 170336951 /nfs/dbraw/zinc/33/69/51/170336951.db2.gz QPRNDQSVPKNUNT-SNVBAGLBSA-N 0 0 249.332 0.216 10 0 BCAERN CCOCC(=O)N1CC[C@H](c2cnn(C)c2)C1 ZINC000116120757 170341327 /nfs/dbraw/zinc/34/13/27/170341327.db2.gz XVZBLZYVNOTXCD-JTQLQIEISA-N 0 0 237.303 0.773 10 0 BCAERN CCOCC(=O)NCCOc1cccc(N)c1 ZINC000038079797 170342912 /nfs/dbraw/zinc/34/29/12/170342912.db2.gz UXSKULUUHFITNA-UHFFFAOYSA-N 0 0 238.287 0.800 10 0 BCAERN CCOCC(=O)NC[C@@H](O)c1ccc(N)cc1 ZINC000035366990 170344490 /nfs/dbraw/zinc/34/44/90/170344490.db2.gz JABWJIAIQHFJNV-LLVKDONJSA-N 0 0 238.287 0.455 10 0 BCAERN CCOCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081580576 170346879 /nfs/dbraw/zinc/34/68/79/170346879.db2.gz AKKUSBNVIBYVQQ-SECBINFHSA-N 0 0 238.291 0.574 10 0 BCAERN CCOCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337797431 170362117 /nfs/dbraw/zinc/36/21/17/170362117.db2.gz XBOIECDJJQFIGO-BDAKNGLRSA-N 0 0 228.292 0.196 10 0 BCAERN CCOCCCNC(=O)[C@@H](C)COC ZINC000103426514 170378095 /nfs/dbraw/zinc/37/80/95/170378095.db2.gz GSYPDPDWFGKINA-VIFPVBQESA-N 0 0 203.282 0.812 10 0 BCAERN CCOCCN(C)C(=O)c1cccc(N)n1 ZINC000087979238 170388386 /nfs/dbraw/zinc/38/83/86/170388386.db2.gz SXGKHWMTFMOBGO-UHFFFAOYSA-N 0 0 223.276 0.772 10 0 BCAERN CC(C)(C)n1cc(C[NH2+]C2CC(CO)C2)nn1 ZINC000657810727 411603163 /nfs/dbraw/zinc/60/31/63/411603163.db2.gz JJWDJLIGVXBDPV-UHFFFAOYSA-N 0 0 238.335 0.894 10 0 BCAERN CCOC(=O)c1cnc(N[C@H]2C[C@H]2C)cn1 ZINC000381411450 411705610 /nfs/dbraw/zinc/70/56/10/411705610.db2.gz USYUGBKBZNZEBE-SFYZADRCSA-N 0 0 221.260 1.474 10 0 BCAERN CCO[C@H]1O[C@@H]2SC=CN2CC1=O ZINC000039099216 170512416 /nfs/dbraw/zinc/51/24/16/170512416.db2.gz AORIMIIKFVKGKX-JGVFFNPUSA-N 0 0 201.247 0.752 10 0 BCAERN CO[C@@]1(C)C[C@@H]1NC1N=NC(=S)S1 ZINC000575529033 411673258 /nfs/dbraw/zinc/67/32/58/411673258.db2.gz XDHHJUQOPSRANZ-FFWSUHOLSA-N 0 0 217.319 1.416 10 0 BCAERN Cc1ccc(N[C@H]2CCOC[C@@H]2O)nn1 ZINC000624688418 411691104 /nfs/dbraw/zinc/69/11/04/411691104.db2.gz ZNHNGPSGDXWKLP-IUCAKERBSA-N 0 0 209.249 0.347 10 0 BCAERN Cc1ccc(N[C@@H]2C[C@H]2CO)nc1C#N ZINC000380009394 411693123 /nfs/dbraw/zinc/69/31/23/411693123.db2.gz QYFHCUGZZPDYLE-DTWKUNHWSA-N 0 0 203.245 1.054 10 0 BCAERN S=C1N=NC(NC2CSC2)S1 ZINC000575557842 411699508 /nfs/dbraw/zinc/69/95/08/411699508.db2.gz AAOUMVPMXJQMMK-UHFFFAOYSA-N 0 0 205.333 1.354 10 0 BCAERN CCCc1nccnc1N[C@H]1CNC(=O)C1 ZINC000663775448 411745177 /nfs/dbraw/zinc/74/51/77/411745177.db2.gz ANHWCKWXWUZBNQ-MRVPVSSYSA-N 0 0 220.276 0.730 10 0 BCAERN Cc1nc(C)c(F)c(NC[C@@H](O)C2CC2)n1 ZINC000336682892 411759350 /nfs/dbraw/zinc/75/93/50/411759350.db2.gz DGLKLFZDEAMOSI-SECBINFHSA-N 0 0 225.267 1.415 10 0 BCAERN CCS(=O)(=O)Nc1cc(O)cc(O)c1 ZINC000039097898 170620807 /nfs/dbraw/zinc/62/08/07/170620807.db2.gz HTRXBVVTHOHYBJ-UHFFFAOYSA-N 0 0 217.246 0.859 10 0 BCAERN CCCc1nccnc1NC[C@](C)(O)CO ZINC000663863207 411764078 /nfs/dbraw/zinc/76/40/78/411764078.db2.gz GQEGKEPDFULARU-NSHDSACASA-N 0 0 225.292 0.584 10 0 BCAERN Cc1nc(N[C@@H]2CC2(C)C)nc(N(C)C)n1 ZINC000390579222 411767996 /nfs/dbraw/zinc/76/79/96/411767996.db2.gz WRLRMFCOVWBUGR-MRVPVSSYSA-N 0 0 221.308 1.456 10 0 BCAERN COc1nc(C)cc(N[C@@H]2C[C@H]2CO)n1 ZINC000378666024 411775025 /nfs/dbraw/zinc/77/50/25/411775025.db2.gz GHFNTOKNWQIIEA-JGVFFNPUSA-N 0 0 209.249 0.586 10 0 BCAERN Cn1c2ccccc2nc1N[C@@H]1CCNC1=O ZINC000664133258 411864741 /nfs/dbraw/zinc/86/47/41/411864741.db2.gz GKVRZBKARQVGKW-SECBINFHSA-N 0 0 230.271 0.874 10 0 BCAERN CC[C@@H](C)C(=O)NCc1nnc(N)s1 ZINC000020205883 170680878 /nfs/dbraw/zinc/68/08/78/170680878.db2.gz NYBGNMOPANPLHS-RXMQYKEDSA-N 0 0 214.294 0.783 10 0 BCAERN Cc1nnc(N[C@@H]2CCOC[C@@H]2O)s1 ZINC000624686038 411800483 /nfs/dbraw/zinc/80/04/83/411800483.db2.gz LZQWVEQAMLZKSD-RQJHMYQMSA-N 0 0 215.278 0.408 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1ccc(Br)nn1 ZINC000575556029 411833661 /nfs/dbraw/zinc/83/36/61/411833661.db2.gz FUOWYDWDIPUZCD-NTSWFWBYSA-N 0 0 246.108 1.420 10 0 BCAERN CC[N@@H+]1CCCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616652606 411855368 /nfs/dbraw/zinc/85/53/68/411855368.db2.gz HHPXEMPPOHCEJW-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccc(N)nc2)C1 ZINC000616647541 411855981 /nfs/dbraw/zinc/85/59/81/411855981.db2.gz UWKSYXLPKULUMW-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CN(Cc1cn(C)nn1)C[C@@H]1CCC[C@H](O)C1 ZINC000661743278 411862500 /nfs/dbraw/zinc/86/25/00/411862500.db2.gz FMTQXDSVBGHFMG-PWSUYJOCSA-N 0 0 238.335 0.798 10 0 BCAERN CC(C)(C)[C@H](O)CSc1nc(N)n[nH]1 ZINC000336695576 411863456 /nfs/dbraw/zinc/86/34/56/411863456.db2.gz SUZKWQSENWOOBC-RXMQYKEDSA-N 0 0 216.310 0.886 10 0 BCAERN CO[C@@H]1C[C@H]1c1nc(N)nc(Cl)n1 ZINC000575459192 411899051 /nfs/dbraw/zinc/89/90/51/411899051.db2.gz BIBWGWPKANDNJC-QWWZWVQMSA-N 0 0 200.629 0.610 10 0 BCAERN CO[C@H]1C[C@H]1c1nc(N)nc(Cl)n1 ZINC000575459189 411899133 /nfs/dbraw/zinc/89/91/33/411899133.db2.gz BIBWGWPKANDNJC-DMTCNVIQSA-N 0 0 200.629 0.610 10 0 BCAERN C[C@H](CF)Nc1nc(N)nc(Cl)n1 ZINC000575573472 411906240 /nfs/dbraw/zinc/90/62/40/411906240.db2.gz WIRKCGGOULNBNM-GSVOUGTGSA-N 0 0 205.624 0.299 10 0 BCAERN C[C@H](CF)Nc1nc(N)cc(Br)n1 ZINC000575572205 411907744 /nfs/dbraw/zinc/90/77/44/411907744.db2.gz MXLRUCSEPXMGME-SCSAIBSYSA-N 0 0 249.087 1.013 10 0 BCAERN COC(=O)N1CCC[C@H]1c1c[nH]nc1N ZINC000616607017 411909333 /nfs/dbraw/zinc/90/93/33/411909333.db2.gz ONEBSBBQFHMAGN-ZETCQYMHSA-N 0 0 210.237 0.895 10 0 BCAERN COC(=O)N1CCC[C@H](c2cc(N)n[nH]2)C1 ZINC000616617509 411910173 /nfs/dbraw/zinc/91/01/73/411910173.db2.gz ROHYPYIZBUJCNX-ZETCQYMHSA-N 0 0 224.264 0.938 10 0 BCAERN CC(C)N1CCO[C@@H](c2c[nH]nc2N)C1 ZINC000616644866 411871012 /nfs/dbraw/zinc/87/10/12/411871012.db2.gz KOKNEANUUWAZLL-SECBINFHSA-N 0 0 210.281 0.774 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](c2ccc(N)nc2)C1 ZINC000616612899 411871830 /nfs/dbraw/zinc/87/18/30/411871830.db2.gz ZCRXEYAUQBQDOW-SECBINFHSA-N 0 0 241.316 0.413 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2ccnc(N)c2)C1 ZINC000616610683 411872039 /nfs/dbraw/zinc/87/20/39/411872039.db2.gz APBNPDOERMGRBE-VIFPVBQESA-N 0 0 241.316 0.413 10 0 BCAERN CC(C)N1CCOC[C@@H]1c1c[nH]nc1N ZINC000616636999 411872230 /nfs/dbraw/zinc/87/22/30/411872230.db2.gz JHKJYNJPUPZQQG-SECBINFHSA-N 0 0 210.281 0.774 10 0 BCAERN CS[C@@H]1CC[C@@H]1N=c1nc(N)[nH]s1 ZINC000575454500 411872249 /nfs/dbraw/zinc/87/22/49/411872249.db2.gz QWWYQKKOVQNNEZ-CRCLSJGQSA-N 0 0 216.335 0.848 10 0 BCAERN CS[C@H]1CC[C@H]1N=c1nc(N)[nH]s1 ZINC000575454542 411873904 /nfs/dbraw/zinc/87/39/04/411873904.db2.gz QWWYQKKOVQNNEZ-UHNVWZDZSA-N 0 0 216.335 0.848 10 0 BCAERN CCS(=O)(=O)c1cnc(N)c(C)c1 ZINC000584880981 411874208 /nfs/dbraw/zinc/87/42/08/411874208.db2.gz KEQYRRSAILDLAZ-UHFFFAOYSA-N 0 0 200.263 0.766 10 0 BCAERN NC(=O)N1CCCC[C@H](c2cc(N)n[nH]2)C1 ZINC000616627495 411970945 /nfs/dbraw/zinc/97/09/45/411970945.db2.gz IFYGTRUFLXVBIW-ZETCQYMHSA-N 0 0 223.280 0.640 10 0 BCAERN NC(=O)N1CCCCC[C@H]1c1c[nH]nc1N ZINC000616623372 411976817 /nfs/dbraw/zinc/97/68/17/411976817.db2.gz KVQSZDMZTKNVOF-QMMMGPOBSA-N 0 0 223.280 0.988 10 0 BCAERN NC(=O)N1CCC[C@H](c2c[nH]nc2N)C1 ZINC000616620216 411977366 /nfs/dbraw/zinc/97/73/66/411977366.db2.gz HUDSFLKRZONNDO-LURJTMIESA-N 0 0 209.253 0.250 10 0 BCAERN CC[C@@H](NC(=O)c1nonc1N)C(C)C ZINC000054432373 170887732 /nfs/dbraw/zinc/88/77/32/170887732.db2.gz XKFMSRLOQGGNMN-ZCFIWIBFSA-N 0 0 212.253 0.816 10 0 BCAERN CN(C)C(=O)c1ccc(NC2CC(CO)C2)nc1 ZINC000664645308 412005544 /nfs/dbraw/zinc/00/55/44/412005544.db2.gz OTGUTHVWGMZCOV-UHFFFAOYSA-N 0 0 249.314 0.966 10 0 BCAERN COc1c(N)ncnc1NC1CC(CO)C1 ZINC000664649463 412006219 /nfs/dbraw/zinc/00/62/19/412006219.db2.gz RTNKTUWXMHCTNN-UHFFFAOYSA-N 0 0 224.264 0.250 10 0 BCAERN CC[C@@H](O)CCNC(=O)c1oncc1C ZINC000131805099 170923641 /nfs/dbraw/zinc/92/36/41/170923641.db2.gz IQPGWIIUMZRWGU-MRVPVSSYSA-N 0 0 212.249 0.874 10 0 BCAERN C[C@H](O)CC[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000133946975 412014836 /nfs/dbraw/zinc/01/48/36/412014836.db2.gz JPMCCIBYZFGDKP-WPRPVWTQSA-N 0 0 201.266 0.696 10 0 BCAERN Nc1cc([C@@H]2CCCN2S(N)(=O)=O)ccn1 ZINC000616610080 411946872 /nfs/dbraw/zinc/94/68/72/411946872.db2.gz QBAMTZAGMPHMOH-QMMMGPOBSA-N 0 0 242.304 0.004 10 0 BCAERN Nc1ccc([C@H]2CCCN2S(N)(=O)=O)cn1 ZINC000616607847 411960775 /nfs/dbraw/zinc/96/07/75/411960775.db2.gz RSWRBCHGUYXVJI-MRVPVSSYSA-N 0 0 242.304 0.004 10 0 BCAERN CCc1nsc(NC[C@@H]2CC(=O)N(C)C2)n1 ZINC000664457061 411962896 /nfs/dbraw/zinc/96/28/96/411962896.db2.gz OJXDXRRQUVDYGZ-ZETCQYMHSA-N 0 0 240.332 0.991 10 0 BCAERN Cc1nsc(NC[C@@H]2CC(=O)N(C)C2)n1 ZINC000664458436 411963536 /nfs/dbraw/zinc/96/35/36/411963536.db2.gz KMWUAPDBIRIRBQ-ZETCQYMHSA-N 0 0 226.305 0.737 10 0 BCAERN CCC[C@H]([NH2+][C@H]1CCCN(C)C1=O)C(=O)[O-] ZINC000662206847 412025998 /nfs/dbraw/zinc/02/59/98/412025998.db2.gz WPYCTFWDWRYVNM-IUCAKERBSA-N 0 0 228.292 0.450 10 0 BCAERN Brc1cc(CNc2nn[nH]n2)co1 ZINC000575470500 412036511 /nfs/dbraw/zinc/03/65/11/412036511.db2.gz UZSAMSMOXBZMQW-UHFFFAOYSA-N 0 0 244.052 1.167 10 0 BCAERN CC[C@@H]1CCN1CCCS(C)(=O)=O ZINC000336648267 171022589 /nfs/dbraw/zinc/02/25/89/171022589.db2.gz FSMTVOKCFHXRFO-SECBINFHSA-N 0 0 205.323 0.905 10 0 BCAERN CC[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CNC(=O)C1 ZINC000124501940 171036811 /nfs/dbraw/zinc/03/68/11/171036811.db2.gz HDPNYDIQIMQRQR-OPRDCNLKSA-N 0 0 224.304 0.912 10 0 BCAERN CC[C@@H]1CC[C@@]2(C[C@@H](O)[C@H](CO)CO2)OC1 ZINC000005923342 171045301 /nfs/dbraw/zinc/04/53/01/171045301.db2.gz VDWRKBZMQNPUOB-DDHJBXDOSA-N 0 0 230.304 0.909 10 0 BCAERN CC[C@@H]1CC[C@H]([C@H]2CC(=O)N(C)C2=O)O1 ZINC000255975254 171057830 /nfs/dbraw/zinc/05/78/30/171057830.db2.gz GVRROVQXRLPTJL-IWSPIJDZSA-N 0 0 211.261 0.949 10 0 BCAERN CC[C@@H]1CC[C@H]([C@@H]2CC(=O)N(C)C2=O)O1 ZINC000039101530 171057924 /nfs/dbraw/zinc/05/79/24/171057924.db2.gz GVRROVQXRLPTJL-HRDYMLBCSA-N 0 0 211.261 0.949 10 0 BCAERN CC[C@@H]1CN(C(=O)COC)CCN1CCOC ZINC000117306884 171064192 /nfs/dbraw/zinc/06/41/92/171064192.db2.gz UTKUMMOBPSGVPN-LLVKDONJSA-N 0 0 244.335 0.202 10 0 BCAERN CC[C@@H]1COCCN1Cc1nnsc1N ZINC000050814154 171107639 /nfs/dbraw/zinc/10/76/39/171107639.db2.gz NQICJSRYSFMDHO-SSDOTTSWSA-N 0 0 228.321 0.731 10 0 BCAERN CC[C@@H]1C[C@H](C)C2(C1)C(=O)NC(=O)NC2=O ZINC000005923412 171125639 /nfs/dbraw/zinc/12/56/39/171125639.db2.gz CLPHVPMJFDXEQG-NKWVEPMBSA-N 0 0 224.260 0.795 10 0 BCAERN CC[C@@H]1C[C@H]1Nc1ncccc1S(N)(=O)=O ZINC000301306216 171142713 /nfs/dbraw/zinc/14/27/13/171142713.db2.gz UTSYOIBXMTVVOJ-HTQZYQBOSA-N 0 0 241.316 0.939 10 0 BCAERN CC[C@@]1(c2ccc(N)cc2)C=C(N)C(=O)NC1=O ZINC000105647155 171216504 /nfs/dbraw/zinc/21/65/04/171216504.db2.gz LMXRTVBYDVCPQA-ZDUSSCGKSA-N 0 0 245.282 0.416 10 0 BCAERN CC[C@H](C(=O)[O-])[N@H+](C)C1CCOCC1 ZINC000037374598 171236502 /nfs/dbraw/zinc/23/65/02/171236502.db2.gz UJEQYEFFXQSHPP-SECBINFHSA-N 0 0 201.266 0.960 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000070577948 171236661 /nfs/dbraw/zinc/23/66/61/171236661.db2.gz YMAXZXDCPBWGDY-LPEHRKFASA-N 0 0 242.319 0.826 10 0 BCAERN CC[C@H](C(N)=O)N1CCO[C@H]2CCC[C@@H]21 ZINC000061679194 171244892 /nfs/dbraw/zinc/24/48/92/171244892.db2.gz NZMVXKAPWIABRO-UTLUCORTSA-N 0 0 212.293 0.504 10 0 BCAERN CC[C@H](C)C(=O)N1C[C@@H](OC)C[C@@H]1CO ZINC000308871985 171250114 /nfs/dbraw/zinc/25/01/14/171250114.db2.gz ZJFTYRNSMCEPCJ-AEJSXWLSSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@H](C)N(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471571 171309444 /nfs/dbraw/zinc/30/94/44/171309444.db2.gz DBQQVDVQKFCHDS-LURJTMIESA-N 0 0 232.309 0.411 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+]C[C@H](C)C(=O)[O-] ZINC000038014534 171322993 /nfs/dbraw/zinc/32/29/93/171322993.db2.gz JGSNMHKNRFYQIT-IUCAKERBSA-N 0 0 230.308 0.602 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)[NH2+][C@H](C(=O)[O-])C(C)C ZINC000035391038 171334889 /nfs/dbraw/zinc/33/48/89/171334889.db2.gz PTXLNICEVSGLID-GUBZILKMSA-N 0 0 244.335 0.988 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)[NH2+][C@H](C(=O)[O-])C1CC1 ZINC000054522482 171334956 /nfs/dbraw/zinc/33/49/56/171334956.db2.gz JIHRDINPDBKRMY-NRPADANISA-N 0 0 242.319 0.742 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)n1cnc(N)n1 ZINC000037730158 171335649 /nfs/dbraw/zinc/33/56/49/171335649.db2.gz UOYBBRHMGJCKFN-BQBZGAKWSA-N 0 0 211.269 0.336 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](NC(N)=O)C(C)C ZINC000070237174 171335657 /nfs/dbraw/zinc/33/56/57/171335657.db2.gz RVFHKYOCQLLKHG-JGVFFNPUSA-N 0 0 215.297 0.594 10 0 BCAERN CC[C@H](C)[NH2+][C@@]1(C(=O)[O-])CN2CCC1CC2 ZINC000038066465 171347396 /nfs/dbraw/zinc/34/73/96/171347396.db2.gz BEMJODXHWSBLBZ-CABZTGNLSA-N 0 0 226.320 0.924 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)NC(C)C ZINC000046346360 171373364 /nfs/dbraw/zinc/37/33/64/171373364.db2.gz NFCGCPXUMQWEFL-JGVFFNPUSA-N 0 0 215.297 0.594 10 0 BCAERN CC[C@H](C)[C@@H]([NH2+][C@@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000040174115 171374627 /nfs/dbraw/zinc/37/46/27/171374627.db2.gz TYUWIRBELMHINF-DJLDLDEBSA-N 0 0 249.332 0.262 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)c1nc(N)n[nH]1 ZINC000055169440 171387953 /nfs/dbraw/zinc/38/79/53/171387953.db2.gz HMGTVFFWCATPBB-WDSKDSINSA-N 0 0 211.269 0.551 10 0 BCAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)N1CCCC1 ZINC000046467101 171398921 /nfs/dbraw/zinc/39/89/21/171398921.db2.gz JWDOQPQDZZLNJB-IUCAKERBSA-N 0 0 227.308 0.692 10 0 BCAERN CC[C@H](C)[C@H](NC(N)=O)C(=O)NC1CC1 ZINC000048089486 171399289 /nfs/dbraw/zinc/39/92/89/171399289.db2.gz ZMAVQZCMBNRZPM-XPUUQOCRSA-N 0 0 213.281 0.348 10 0 BCAERN CC[C@H](C)[C@H]1NC(=O)[C@@H](C(C)C)NC1=O ZINC000013416179 171406895 /nfs/dbraw/zinc/40/68/95/171406895.db2.gz XIQXUFYJMBDYSU-DJLDLDEBSA-N 0 0 212.293 0.672 10 0 biogenic,in-vitro BCAERN CC[C@H](NC(=O)C1(CC)CC[NH2+]CC1)C(=O)[O-] ZINC000062849555 171495291 /nfs/dbraw/zinc/49/52/91/171495291.db2.gz VVFXZCUCMMVWKF-VIFPVBQESA-N 0 0 242.319 0.746 10 0 BCAERN CC[C@H](NC(=O)C1=NNC(=O)CC1)C(C)C ZINC000042595933 171495634 /nfs/dbraw/zinc/49/56/34/171495634.db2.gz OWXBPZRGAZVBFC-QMMMGPOBSA-N 0 0 225.292 0.803 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)C(C)(C)n1cc(N)cn1 ZINC000662501758 412196894 /nfs/dbraw/zinc/19/68/94/412196894.db2.gz DMBDGPUVPDCTJO-APPZFPTMSA-N 0 0 222.292 0.725 10 0 BCAERN CC[C@H](Nc1ncncc1Cl)C(N)=O ZINC000306406255 171553178 /nfs/dbraw/zinc/55/31/78/171553178.db2.gz WYTYHXVAWMIKJN-LURJTMIESA-N 0 0 214.656 0.806 10 0 BCAERN CC(C)(CO)Nc1ccc(Br)nn1 ZINC000575566596 412257341 /nfs/dbraw/zinc/25/73/41/412257341.db2.gz IGAHYEUGDOJRNV-UHFFFAOYSA-N 0 0 246.108 1.422 10 0 BCAERN N#Cc1ccc(NC[C@H]2CCCC[C@H]2O)nn1 ZINC000396931676 412272267 /nfs/dbraw/zinc/27/22/67/412272267.db2.gz ALBRMFUPRLYUGP-MWLCHTKSSA-N 0 0 232.287 1.311 10 0 BCAERN N#Cc1cnnc(N[C@@H]2CCCC[C@H]2CO)c1 ZINC000396952407 412279207 /nfs/dbraw/zinc/27/92/07/412279207.db2.gz CCYSFQFCMXPDDW-WDEREUQCSA-N 0 0 232.287 1.311 10 0 BCAERN N#Cc1cnnc(N[C@@H]2CCCC[C@@H]2CO)c1 ZINC000396952398 412279487 /nfs/dbraw/zinc/27/94/87/412279487.db2.gz CCYSFQFCMXPDDW-GHMZBOCLSA-N 0 0 232.287 1.311 10 0 BCAERN NC(=NNc1ccccn1)c1cnccn1 ZINC000034503589 412281852 /nfs/dbraw/zinc/28/18/52/412281852.db2.gz MPCTWZXLEOCCHB-UHFFFAOYSA-N 0 0 214.232 0.604 10 0 BCAERN NC(=O)N1CCC[C@H](Nc2cc[nH]n2)CC1 ZINC000616630498 412289600 /nfs/dbraw/zinc/28/96/00/412289600.db2.gz ZOIDXGOFHHNTSP-QMMMGPOBSA-N 0 0 223.280 0.755 10 0 BCAERN CNc1ccc(C(=O)N2C[C@H](O)CC[C@@H]2C)cn1 ZINC000399316078 412308116 /nfs/dbraw/zinc/30/81/16/412308116.db2.gz FXIQQNUDNDVWMK-GXSJLCMTSA-N 0 0 249.314 1.109 10 0 BCAERN CNc1nnc(S[C@@H]2CC[C@H]2O)s1 ZINC000575593340 412322837 /nfs/dbraw/zinc/32/28/37/412322837.db2.gz BXZBJJHFLLVACW-RFZPGFLSSA-N 0 0 217.319 1.195 10 0 BCAERN CC(C)c1nccnc1N[C@@H](C)CC(N)=O ZINC000413169601 412324219 /nfs/dbraw/zinc/32/42/19/412324219.db2.gz YEGHKFSGBHCLLU-QMMMGPOBSA-N 0 0 222.292 1.276 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@@H]2COCCN2)O1 ZINC000662872178 412330664 /nfs/dbraw/zinc/33/06/64/412330664.db2.gz CMCREXDHPSTYRG-MXWKQRLJSA-N 0 0 242.319 0.049 10 0 BCAERN COC(=O)N1CC[C@@H](Nc2cc[nH]n2)C1 ZINC000616613591 412333308 /nfs/dbraw/zinc/33/33/08/412333308.db2.gz YPOZIHUHDSTCOV-SSDOTTSWSA-N 0 0 210.237 0.662 10 0 BCAERN CCc1c2n[nH]c(=O)n2c(NC)nc1C ZINC000057346184 171740708 /nfs/dbraw/zinc/74/07/08/171740708.db2.gz QUNVWLDIVGRHBV-UHFFFAOYSA-N 0 0 207.237 0.330 10 0 BCAERN CCc1ccc(OC2CC2)c(S(N)(=O)=O)n1 ZINC000095721935 171826873 /nfs/dbraw/zinc/82/68/73/171826873.db2.gz MFWNBRSBMCNYDO-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CCc1noc(NC(=O)[C@@H]2C[C@@]23CCOC3)n1 ZINC000333054595 171941279 /nfs/dbraw/zinc/94/12/79/171941279.db2.gz HGRMIQVOVRHFSZ-WRWORJQWSA-N 0 0 237.259 0.419 10 0 BCAERN CCc1nc(N)c(C(=O)N2CCCC2)[nH]1 ZINC000039101309 171943378 /nfs/dbraw/zinc/94/33/78/171943378.db2.gz SFPZMWAICRECQA-UHFFFAOYSA-N 0 0 208.265 0.790 10 0 BCAERN CCc1nc2nnc(C(C)=O)c(C)n2n1 ZINC000072452891 172014941 /nfs/dbraw/zinc/01/49/41/172014941.db2.gz GTCBRZILTXWION-UHFFFAOYSA-N 0 0 205.221 0.593 10 0 BCAERN CCc1nnc(CN(CCO)[C@H](C)CC)n1C ZINC000336705474 172047568 /nfs/dbraw/zinc/04/75/68/172047568.db2.gz MGRIOTUNUSUASS-SNVBAGLBSA-N 0 0 240.351 0.970 10 0 BCAERN CCc1nnc(CN(C)CCCCCO)n1C ZINC000336700690 172047960 /nfs/dbraw/zinc/04/79/60/172047960.db2.gz BQHBUPIJWSXCQN-UHFFFAOYSA-N 0 0 240.351 0.972 10 0 BCAERN CCc1nnc(CN(C)CCC(=O)OC)o1 ZINC000050067847 172048057 /nfs/dbraw/zinc/04/80/57/172048057.db2.gz AWKRVBXVPDNJAK-UHFFFAOYSA-N 0 0 227.264 0.627 10 0 BCAERN CCc1nnc(Cn2ccsc2=O)n1C ZINC000266243456 172056639 /nfs/dbraw/zinc/05/66/39/172056639.db2.gz MZHZEXKPMWOUBP-UHFFFAOYSA-N 0 0 224.289 0.649 10 0 BCAERN CCn1c(C)nnc1CN(CCO)CCOC ZINC000303986431 172139838 /nfs/dbraw/zinc/13/98/38/172139838.db2.gz UMLGWZPYLOPMLC-UHFFFAOYSA-N 0 0 242.323 0.047 10 0 BCAERN CCn1c(C)nnc1CN1CCCC[C@H]1CO ZINC000303262718 172139888 /nfs/dbraw/zinc/13/98/88/172139888.db2.gz QBRWYSBCUBBVNN-NSHDSACASA-N 0 0 238.335 0.953 10 0 BCAERN CCn1cc([C@@H]2CN(C(=O)NC)CCO2)cn1 ZINC000191084839 172195711 /nfs/dbraw/zinc/19/57/11/172195711.db2.gz FQECAHMPYUADAI-JTQLQIEISA-N 0 0 238.291 0.616 10 0 BCAERN CCn1cccc1C[NH2+][C@H](CO)CCOC ZINC000297033940 172209665 /nfs/dbraw/zinc/20/96/65/172209665.db2.gz XQAINAOXZILWCI-NSHDSACASA-N 0 0 226.320 0.995 10 0 BCAERN CCn1ccnc(N[C@@H]2CC[N@H+](C)C2)c1=O ZINC000061764650 172212051 /nfs/dbraw/zinc/21/20/51/172212051.db2.gz YZVCTXDKEUHBLL-SECBINFHSA-N 0 0 222.292 0.379 10 0 BCAERN CCn1ccnc(N[C@H]2CCCC[C@@H]2O)c1=O ZINC000061766489 172212399 /nfs/dbraw/zinc/21/23/99/172212399.db2.gz VSODNFJVEVUBKC-UWVGGRQHSA-N 0 0 237.303 0.979 10 0 BCAERN CCn1ccnc1CS(=O)(=O)N(C)C ZINC000095091275 172226070 /nfs/dbraw/zinc/22/60/70/172226070.db2.gz PLVUCZBHIPNFMQ-UHFFFAOYSA-N 0 0 217.294 0.294 10 0 BCAERN CCn1cnc2c1c(=S)n(C)c(=O)n2C ZINC000095871067 172231140 /nfs/dbraw/zinc/23/11/40/172231140.db2.gz XOEZCGWUTRAKSF-UHFFFAOYSA-N 0 0 224.289 0.823 10 0 BCAERN CCn1nc2c3c(ncn3C(C)(C)O2)c1=O ZINC000001860199 172251475 /nfs/dbraw/zinc/25/14/75/172251475.db2.gz ZASBWXKZSBTFMY-UHFFFAOYSA-N 0 0 220.232 0.698 10 0 BCAERN CCn1nccc1CN(C)S(=O)(=O)C1CC1 ZINC000328718395 172264809 /nfs/dbraw/zinc/26/48/09/172264809.db2.gz FWCBZLBOTJACJQ-UHFFFAOYSA-N 0 0 243.332 0.827 10 0 BCAERN CCn1nnc2cc(C(=O)NCCCO)ccc21 ZINC000035201547 172288229 /nfs/dbraw/zinc/28/82/29/172288229.db2.gz OJZOSRVZCUESIM-UHFFFAOYSA-N 0 0 248.286 0.563 10 0 BCAERN CCn1nnnc1-c1ccc(N)cc1N ZINC000042015947 172292630 /nfs/dbraw/zinc/29/26/30/172292630.db2.gz YUSDGRBEVQVXIR-UHFFFAOYSA-N 0 0 204.237 0.524 10 0 BCAERN CN(C(=O)COc1cccnc1N)C1CC1 ZINC000049303619 172313044 /nfs/dbraw/zinc/31/30/44/172313044.db2.gz OBJXXNWGWZIFFF-UHFFFAOYSA-N 0 0 221.260 0.663 10 0 BCAERN CN(C(=O)[C@@H]1COCCO1)c1ccc(O)cc1 ZINC000047868341 172328919 /nfs/dbraw/zinc/32/89/19/172328919.db2.gz QFHYCWUZULTANB-NSHDSACASA-N 0 0 237.255 0.770 10 0 BCAERN CN(C(=O)[C@@H]1CC[NH2+]C1)c1ccccc1C(=O)[O-] ZINC000062115569 172329201 /nfs/dbraw/zinc/32/92/01/172329201.db2.gz LHKOAXJJIBVHHF-SECBINFHSA-N 0 0 248.282 0.957 10 0 BCAERN CN(C(=O)c1c[nH]c(=O)cn1)c1ccc(O)cc1 ZINC000020258225 172336857 /nfs/dbraw/zinc/33/68/57/172336857.db2.gz KJPCUUMUDGLDDS-UHFFFAOYSA-N 0 0 245.238 0.752 10 0 BCAERN CN(C(=O)c1nonc1N)[C@H]1CCSC1 ZINC000054420037 172348645 /nfs/dbraw/zinc/34/86/45/172348645.db2.gz NBLNIMHVIHLHJX-YFKPBYRVSA-N 0 0 228.277 0.229 10 0 BCAERN CN(C)C(=O)CN(C)c1cccc(F)c1N ZINC000037419611 172363463 /nfs/dbraw/zinc/36/34/63/172363463.db2.gz DFAJMNVUINZMEU-UHFFFAOYSA-N 0 0 225.267 0.932 10 0 BCAERN CN(C)C(=O)CNc1ccc(F)cc1N ZINC000037225458 172371530 /nfs/dbraw/zinc/37/15/30/172371530.db2.gz YHQZIAVWYXPNPZ-UHFFFAOYSA-N 0 0 211.240 0.908 10 0 BCAERN CN(C)C(=O)CS(=O)(=O)c1ccc(N)cc1 ZINC000042193192 172374615 /nfs/dbraw/zinc/37/46/15/172374615.db2.gz MXEAQYAGIYNCQF-UHFFFAOYSA-N 0 0 242.300 0.131 10 0 BCAERN CN(C)C(=O)Cn1cc(Br)c(N)n1 ZINC000040515978 172375293 /nfs/dbraw/zinc/37/52/93/172375293.db2.gz LSHGAAANRWWUCP-UHFFFAOYSA-N 0 0 247.096 0.316 10 0 BCAERN CN(C)C(=O)N1CCSC[C@@H]1CO ZINC000307085217 172377738 /nfs/dbraw/zinc/37/77/38/172377738.db2.gz MASAPEURHMXNSU-ZETCQYMHSA-N 0 0 204.295 0.078 10 0 BCAERN CN(C)C(=O)Nc1nc2c(s1)CNC2 ZINC000062215105 172382801 /nfs/dbraw/zinc/38/28/01/172382801.db2.gz GZPFLARLQYONTF-UHFFFAOYSA-N 0 0 212.278 0.840 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](O)C1)c1cncnc1 ZINC000680634431 487624943 /nfs/dbraw/zinc/62/49/43/487624943.db2.gz QWRJKCFPERTAJI-NXEZZACHSA-N 0 0 221.260 0.510 10 0 BCAERN CN(C)S(=O)(=O)N1C[C@@H]2CCC[C@@H]21 ZINC000307048947 172513908 /nfs/dbraw/zinc/51/39/08/172513908.db2.gz CIAOSZFLFSSYCH-YUMQZZPRSA-N 0 0 204.295 0.277 10 0 BCAERN CN(C)[C@@H]1C(c2cnsn2)=CNCN1C ZINC000100272965 172521995 /nfs/dbraw/zinc/52/19/95/172521995.db2.gz TVVJDVDOHSVQBS-VIFPVBQESA-N 0 0 225.321 0.259 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)c1cncnc1 ZINC000680634432 487625112 /nfs/dbraw/zinc/62/51/12/487625112.db2.gz QWRJKCFPERTAJI-UWVGGRQHSA-N 0 0 221.260 0.510 10 0 BCAERN CN(C)c1nc(N)nc(-c2ccccn2)n1 ZINC000000076699 172578297 /nfs/dbraw/zinc/57/82/97/172578297.db2.gz DKHDJWYTVNKPHP-UHFFFAOYSA-N 0 0 216.248 0.582 10 0 BCAERN CN(C)c1nccnc1NCCC[S@](C)=O ZINC000302190794 172585398 /nfs/dbraw/zinc/58/53/98/172585398.db2.gz LDEQDWPWHGWSDB-INIZCTEOSA-N 0 0 242.348 0.723 10 0 BCAERN CN(C)c1nccnc1NCCCCO ZINC000302871237 172585795 /nfs/dbraw/zinc/58/57/95/172585795.db2.gz YYTFYTZZNTXJIN-UHFFFAOYSA-N 0 0 210.281 0.727 10 0 BCAERN CN(CC(F)F)S(=O)(=O)NC1CCCC1 ZINC000336559221 172633500 /nfs/dbraw/zinc/63/35/00/172633500.db2.gz XEBBFXJHVHXBEM-UHFFFAOYSA-N 0 0 242.291 0.960 10 0 BCAERN CN(CCO)C(=O)c1cc(F)ccc1N ZINC000037669356 172750962 /nfs/dbraw/zinc/75/09/62/172750962.db2.gz RCDNLKRBSIMHEY-UHFFFAOYSA-N 0 0 212.224 0.472 10 0 BCAERN CN(Cc1cscn1)C(=O)c1c[nH]nc1N ZINC000044418005 172921746 /nfs/dbraw/zinc/92/17/46/172921746.db2.gz VHULZJWJBKKRIR-UHFFFAOYSA-N 0 0 237.288 0.721 10 0 BCAERN CN1C(=O)CC[C@@H]1C(=O)N1CC(C2CCC2)C1 ZINC000336563733 172961622 /nfs/dbraw/zinc/96/16/22/172961622.db2.gz NBCXJTAELMFDAW-LLVKDONJSA-N 0 0 236.315 0.866 10 0 BCAERN CN1C(=O)C[C@@H](C(N)=O)[C@@H]1c1ccc(F)cc1 ZINC000122645424 172964058 /nfs/dbraw/zinc/96/40/58/172964058.db2.gz DYEAQJOZDZDJRJ-KOLCDFICSA-N 0 0 236.246 0.830 10 0 BCAERN C[NH+]1CCC(c2ncc(C(=O)[O-])cn2)CC1 ZINC000095803072 173002357 /nfs/dbraw/zinc/00/23/57/173002357.db2.gz VPPLWVBEPNTGFF-UHFFFAOYSA-N 0 0 221.260 0.984 10 0 BCAERN CN1CCN(NCc2cccc(O)c2)CC1 ZINC000075436033 173091691 /nfs/dbraw/zinc/09/16/91/173091691.db2.gz WKMFKSFOMPRYLU-UHFFFAOYSA-N 0 0 221.304 0.644 10 0 BCAERN CN1CC[NH+]([C@@](C)(C(=O)[O-])C2CC2)CC1 ZINC000041841641 173094197 /nfs/dbraw/zinc/09/41/97/173094197.db2.gz UIUDYXKZLWWUCH-LLVKDONJSA-N 0 0 212.293 0.487 10 0 BCAERN CN1CCN(c2cccccc2=O)CC1 ZINC000027994837 173094287 /nfs/dbraw/zinc/09/42/87/173094287.db2.gz MJYYBMRWYCNFKH-UHFFFAOYSA-N 0 0 204.273 0.799 10 0 BCAERN CN1CCO[C@H](CNC(=O)C=C2CCC2)C1 ZINC000130279752 173106586 /nfs/dbraw/zinc/10/65/86/173106586.db2.gz HUZWRXYJVUGTSH-LLVKDONJSA-N 0 0 224.304 0.544 10 0 BCAERN CN1CCO[C@H](CNC(=O)NC2CCC2)C1 ZINC000122859082 173107825 /nfs/dbraw/zinc/10/78/25/173107825.db2.gz UAENUTAEDDPQJP-SNVBAGLBSA-N 0 0 227.308 0.169 10 0 BCAERN CN(C[C@@H]1CC[N@H+](C)C1)C(=O)NCCC(=O)[O-] ZINC000071192209 173113765 /nfs/dbraw/zinc/11/37/65/173113765.db2.gz ATOXZJSZSGDPFJ-SECBINFHSA-N 0 0 243.307 0.054 10 0 BCAERN Cn1cc([C@H]2CCCN2[C@@H]2CCN(C)C2=O)cn1 ZINC000173648108 173120373 /nfs/dbraw/zinc/12/03/73/173120373.db2.gz DWAQBZHKJUHJEV-VXGBXAGGSA-N 0 0 248.330 0.788 10 0 BCAERN C[N@@H+]1CC[C@@H](NC(=O)c2ccc(C(=O)[O-])cc2)C1 ZINC000042550093 173122395 /nfs/dbraw/zinc/12/23/95/173122395.db2.gz UKUKKADYAZZAOY-LLVKDONJSA-N 0 0 248.282 0.819 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2ccnc(C(=O)[O-])c2)C1 ZINC000042549498 173126280 /nfs/dbraw/zinc/12/62/80/173126280.db2.gz LMULLLQGFCHFOU-SECBINFHSA-N 0 0 221.260 0.896 10 0 BCAERN C[N@@H+]1CC[C@H](CNc2ccc(C(=O)[O-])nn2)C1 ZINC000037647433 173146890 /nfs/dbraw/zinc/14/68/90/173146890.db2.gz IXRGUHMIXPAXTR-MRVPVSSYSA-N 0 0 236.275 0.538 10 0 BCAERN C[N@@H+]1CCc2[nH]c(=O)c(C(=O)[O-])cc2C1 ZINC000043404559 173167625 /nfs/dbraw/zinc/16/76/25/173167625.db2.gz OSENVICBDRPGEK-UHFFFAOYSA-N 0 0 208.217 0.061 10 0 BCAERN CNC(=O)C1CN(C/C(Cl)=C/Cl)C1 ZINC000284956517 173225319 /nfs/dbraw/zinc/22/53/19/173225319.db2.gz JHRIWXCYBWTPTQ-UQCOIBPSSA-N 0 0 223.103 0.983 10 0 BCAERN CNC(=O)CCNC(=O)c1ccc(NC)c(C)c1 ZINC000063057957 173258868 /nfs/dbraw/zinc/25/88/68/173258868.db2.gz FZWUXHNMEBHZSH-UHFFFAOYSA-N 0 0 249.314 0.903 10 0 BCAERN CNC(=O)CCS(=O)(=O)c1ccccc1N ZINC000051779447 173263193 /nfs/dbraw/zinc/26/31/93/173263193.db2.gz JMYXDGNAMXXYHN-UHFFFAOYSA-N 0 0 242.300 0.179 10 0 BCAERN CNC(=O)CN(C)CC(=O)c1ccc(F)cc1 ZINC000049538057 173267264 /nfs/dbraw/zinc/26/72/64/173267264.db2.gz CVWAMQWHVPJFNS-UHFFFAOYSA-N 0 0 238.262 0.686 10 0 BCAERN CNC(=O)CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000121810465 173273570 /nfs/dbraw/zinc/27/35/70/173273570.db2.gz NHJXZNDUAOFAAP-SNVBAGLBSA-N 0 0 222.292 0.683 10 0 BCAERN CNC(=O)CNCc1cccnc1Cl ZINC000163867348 173277598 /nfs/dbraw/zinc/27/75/98/173277598.db2.gz NOMPQGANXKELGY-UHFFFAOYSA-N 0 0 213.668 0.571 10 0 BCAERN CNC(=O)CNc1cc(C)cc2ncnn21 ZINC000035047984 173278432 /nfs/dbraw/zinc/27/84/32/173278432.db2.gz MFVIAAGZMDPPFW-UHFFFAOYSA-N 0 0 219.248 0.196 10 0 BCAERN CNC(=O)CNc1cc(OC)ccc1OC ZINC000020046586 173278555 /nfs/dbraw/zinc/27/85/55/173278555.db2.gz NATWURFCNIUIFY-UHFFFAOYSA-N 0 0 224.260 0.862 10 0 BCAERN CNC(=O)COC(=O)c1ccc(N)c(C)c1 ZINC000041047872 173278909 /nfs/dbraw/zinc/27/89/09/173278909.db2.gz BVKXVHUQZXQOQW-UHFFFAOYSA-N 0 0 222.244 0.480 10 0 BCAERN CNC(=O)COC(=O)c1ccc(F)c(N)c1 ZINC000041047942 173278974 /nfs/dbraw/zinc/27/89/74/173278974.db2.gz BYRWKSAGOGYKMX-UHFFFAOYSA-N 0 0 226.207 0.311 10 0 BCAERN CNC(=O)COC(=O)c1sccc1N ZINC000041048171 173279110 /nfs/dbraw/zinc/27/91/10/173279110.db2.gz YHDIBKSUPUVVSP-UHFFFAOYSA-N 0 0 214.246 0.233 10 0 BCAERN CNC(=O)COc1ccc(N)c(C(=O)OC)c1 ZINC000103960496 173279294 /nfs/dbraw/zinc/27/92/94/173279294.db2.gz PFERTQSGCXVGMA-UHFFFAOYSA-N 0 0 238.243 0.180 10 0 BCAERN CNC(=O)COc1cc(CO)ccc1OC ZINC000020032393 173279438 /nfs/dbraw/zinc/27/94/38/173279438.db2.gz TVEPUDOEZJDTGI-UHFFFAOYSA-N 0 0 225.244 0.312 10 0 BCAERN CNC(=O)Cn1c(N)[nH+]c2cc(C)ccc21 ZINC000036899712 173283985 /nfs/dbraw/zinc/28/39/85/173283985.db2.gz QZHOYBGDRAUTDY-UHFFFAOYSA-N 0 0 218.260 0.673 10 0 BCAERN CNC(=O)N1CCC[C@H]1Cn1ccnc1C ZINC000175826508 173285211 /nfs/dbraw/zinc/28/52/11/173285211.db2.gz BUVHJUGDZGOFIS-JTQLQIEISA-N 0 0 222.292 0.995 10 0 BCAERN CNC(=O)N1CC[C@@]2(O)CCCC[C@@H]2C1 ZINC000131930876 173285515 /nfs/dbraw/zinc/28/55/15/173285515.db2.gz WKTKAGYVGXKEOO-KOLCDFICSA-N 0 0 212.293 0.953 10 0 BCAERN CNC(=O)NC(=O)COc1cccc(N)c1 ZINC000038054904 173287816 /nfs/dbraw/zinc/28/78/16/173287816.db2.gz LYQGVBFTDFPWBH-UHFFFAOYSA-N 0 0 223.232 0.103 10 0 BCAERN CNC(=O)NC(=O)CSc1ccc(N)cn1 ZINC000037191556 173287925 /nfs/dbraw/zinc/28/79/25/173287925.db2.gz LXPLCWLZJDAUQT-UHFFFAOYSA-N 0 0 240.288 0.212 10 0 BCAERN CNC(=O)NC(=O)[C@@H](C)Nc1ccccc1 ZINC000020303051 173288272 /nfs/dbraw/zinc/28/82/72/173288272.db2.gz OTYPQGGLBAXKDC-MRVPVSSYSA-N 0 0 221.260 0.943 10 0 BCAERN CNC(=O)NC(=O)[C@H](C)Nc1ccccc1 ZINC000020303053 173288624 /nfs/dbraw/zinc/28/86/24/173288624.db2.gz OTYPQGGLBAXKDC-QMMMGPOBSA-N 0 0 221.260 0.943 10 0 BCAERN CNC(=O)NCC(=O)N[C@H]1COc2ccccc21 ZINC000089569681 173290204 /nfs/dbraw/zinc/29/02/04/173290204.db2.gz LLPTWZNUJIKQBL-VIFPVBQESA-N 0 0 249.270 0.165 10 0 BCAERN CNC(=O)[C@@H](C)NC(=O)c1cccc(N)c1C ZINC000042559821 173294607 /nfs/dbraw/zinc/29/46/07/173294607.db2.gz ALYLHRJDPKFNGE-MRVPVSSYSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(N)c2nonc21 ZINC000042561342 173295768 /nfs/dbraw/zinc/29/57/68/173295768.db2.gz RSMFSJWSTQQRGW-RXMQYKEDSA-N 0 0 235.247 0.351 10 0 BCAERN CNC(=O)C1=CNC=C(NC)[C@H]1OC1CC1 ZINC000095729643 173297113 /nfs/dbraw/zinc/29/71/13/173297113.db2.gz CNYVENKJHZFMKB-SCZZXKLOSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@@H]1CC(c2ccc(O)cc2)=NO1 ZINC000035567331 173297267 /nfs/dbraw/zinc/29/72/67/173297267.db2.gz OWWAKZOGPBVRIC-JTQLQIEISA-N 0 0 220.228 0.631 10 0 BCAERN CNC(=O)[C@@H]1CCCC[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859785 173297628 /nfs/dbraw/zinc/29/76/28/173297628.db2.gz OUKUZBKGELYYHL-DNQSNQRASA-N 0 0 226.276 0.228 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1c(C)cccc1N ZINC000042559860 173301995 /nfs/dbraw/zinc/30/19/95/173301995.db2.gz YIPXLKBYEHUYLP-QMMMGPOBSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@H](C)NC(=O)c1cccc(C)c1N ZINC000042559837 173302654 /nfs/dbraw/zinc/30/26/54/173302654.db2.gz GURBYGAAGFKMOR-QMMMGPOBSA-N 0 0 235.287 0.442 10 0 BCAERN CNC(=O)[C@H](Nc1ccnc(C)n1)C(C)C ZINC000309621283 173305642 /nfs/dbraw/zinc/30/56/42/173305642.db2.gz FGBYNPXNOOSCMN-SNVBAGLBSA-N 0 0 222.292 0.968 10 0 BCAERN CNC(=O)[C@H]1CCCC[N@@H+]1C/C=C/C(=O)[O-] ZINC000051859787 173305873 /nfs/dbraw/zinc/30/58/73/173305873.db2.gz OUKUZBKGELYYHL-OTQAPUNGSA-N 0 0 226.276 0.228 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)NCC=C(C)C ZINC000190601565 173306749 /nfs/dbraw/zinc/30/67/49/173306749.db2.gz SRNLSLDWANGKSG-SNVBAGLBSA-N 0 0 239.319 0.873 10 0 BCAERN CNC(=O)[C@H]1CCCN1c1ccc(CO)cc1 ZINC000042395051 173307749 /nfs/dbraw/zinc/30/77/49/173307749.db2.gz OYCLYLRWXQYDDL-GFCCVEGCSA-N 0 0 234.299 0.894 10 0 BCAERN CNC(=O)c1c(C=O)cncc1OC1CC1 ZINC000095721347 173309113 /nfs/dbraw/zinc/30/91/13/173309113.db2.gz HTTKIMVLPQITBG-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1c(OC2CC2)ccnc1OC ZINC000095722272 173309330 /nfs/dbraw/zinc/30/93/30/173309330.db2.gz SGSVOVKQIKWEKH-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1cc(C=O)ncc1OC1CC1 ZINC000095712577 173309566 /nfs/dbraw/zinc/30/95/66/173309566.db2.gz RUKFBVWHJDNSBU-UHFFFAOYSA-N 0 0 220.228 0.795 10 0 BCAERN CNC(=O)c1cc(OC2CC2)cc(N)n1 ZINC000095723215 173309809 /nfs/dbraw/zinc/30/98/09/173309809.db2.gz BAXZDIPIBTTZBE-UHFFFAOYSA-N 0 0 207.233 0.565 10 0 BCAERN CNC(=O)c1cc(NCc2nncn2C)ccn1 ZINC000038008047 173309921 /nfs/dbraw/zinc/30/99/21/173309921.db2.gz BOQBUBNWXCNZOG-UHFFFAOYSA-N 0 0 246.274 0.182 10 0 BCAERN CNC(=O)c1cc2ccc(O)cc2oc1=N ZINC000067341934 173310117 /nfs/dbraw/zinc/31/01/17/173310117.db2.gz AMOLOMOOLRBJMW-UHFFFAOYSA-N 0 0 218.212 0.977 10 0 BCAERN CNC(=O)c1ccc2[nH]c(=O)sc2c1 ZINC000095934965 173311357 /nfs/dbraw/zinc/31/13/57/173311357.db2.gz IUMKDTFJKOASIJ-UHFFFAOYSA-N 0 0 208.242 0.949 10 0 BCAERN CNC(=S)[C@@H](C)Cn1ncccc1=O ZINC000028105340 173317007 /nfs/dbraw/zinc/31/70/07/173317007.db2.gz UCLGEWHAFZGPAP-ZETCQYMHSA-N 0 0 211.290 0.426 10 0 BCAERN CNC(=O)c1ncc(OC)cc1OC1CC1 ZINC000095723756 173314092 /nfs/dbraw/zinc/31/40/92/173314092.db2.gz IUAIHGQBEILJIN-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000006840118 173315188 /nfs/dbraw/zinc/31/51/88/173315188.db2.gz SVUQQEAECCIQLY-UHFFFAOYSA-N 0 0 247.210 0.825 10 0 BCAERN CNC(=O)c1sc(SC)nc1N ZINC000075603575 173315263 /nfs/dbraw/zinc/31/52/63/173315263.db2.gz RFHVVYSDAJBZCX-UHFFFAOYSA-N 0 0 203.292 0.807 10 0 BCAERN CNC(=S)SCC1=CCOC1=O ZINC000071340448 173317259 /nfs/dbraw/zinc/31/72/59/173317259.db2.gz HGUCLACKTXHJCX-UHFFFAOYSA-N 0 0 203.288 0.707 10 0 BCAERN C[NH2+]C(C)(C)C(=O)N(C)C(C)(C)C(=O)[O-] ZINC000061319389 173317356 /nfs/dbraw/zinc/31/73/56/173317356.db2.gz LQUIIPHSMKUKHN-UHFFFAOYSA-N 0 0 216.281 0.306 10 0 BCAERN C[NH2+]CC(=O)N(C)c1ccccc1C(=O)[O-] ZINC000040470360 173325118 /nfs/dbraw/zinc/32/51/18/173325118.db2.gz XFOLQXGXNZLFEQ-UHFFFAOYSA-N 0 0 222.244 0.567 10 0 BCAERN C[NH2+]CC(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000040481782 173327649 /nfs/dbraw/zinc/32/76/49/173327649.db2.gz GSNXXAQNBKEYLK-UHFFFAOYSA-N 0 0 228.292 0.500 10 0 BCAERN C[NH2+]CC(=O)Nc1ccc(C)cc1C(=O)[O-] ZINC000040480113 173333945 /nfs/dbraw/zinc/33/39/45/173333945.db2.gz HBHMXYATCFNNNO-UHFFFAOYSA-N 0 0 222.244 0.851 10 0 BCAERN CNS(=O)(=O)c1ccc(NC2CC2)c(N)c1 ZINC000035339697 173408981 /nfs/dbraw/zinc/40/89/81/173408981.db2.gz WUKOHBQUHVJXOJ-UHFFFAOYSA-N 0 0 241.316 0.751 10 0 BCAERN CNc1cc(S(=O)(=O)N[C@H]2C[C@H]2C)ccn1 ZINC000052302536 173475162 /nfs/dbraw/zinc/47/51/62/173475162.db2.gz JOPRMKRXBMVLRW-APPZFPTMSA-N 0 0 241.316 0.810 10 0 BCAERN CNc1ccc(OCC(=O)N2CCNC2=O)cc1 ZINC000038056666 173480284 /nfs/dbraw/zinc/48/02/84/173480284.db2.gz JIHZETWAGDOGCG-UHFFFAOYSA-N 0 0 249.270 0.659 10 0 BCAERN CNc1cccc(S(N)(=O)=O)c1C ZINC000062796605 173482166 /nfs/dbraw/zinc/48/21/66/173482166.db2.gz PBSPNEBWQPOVKM-UHFFFAOYSA-N 0 0 200.263 0.684 10 0 BCAERN CNc1ccnc(C(=O)N2CCC(CO)CC2)c1 ZINC000050711451 173483720 /nfs/dbraw/zinc/48/37/20/173483720.db2.gz MUMQVCNYGRCRRB-UHFFFAOYSA-N 0 0 249.314 0.968 10 0 BCAERN CNc1nc(S(N)(=O)=O)ccc1OC1CC1 ZINC000095730514 173487491 /nfs/dbraw/zinc/48/74/91/173487491.db2.gz RYJRILTXNMINEN-UHFFFAOYSA-N 0 0 243.288 0.312 10 0 BCAERN COC(=O)C(C)(C)CNC(=O)c1oncc1C ZINC000268103932 173503219 /nfs/dbraw/zinc/50/32/19/173503219.db2.gz GSJGDYZUVMLSAF-UHFFFAOYSA-N 0 0 240.259 0.912 10 0 BCAERN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cccnc1 ZINC000006859234 173517003 /nfs/dbraw/zinc/51/70/03/173517003.db2.gz LZSGHKLGWWFCDE-JTQLQIEISA-N 0 0 247.254 0.883 10 0 BCAERN COC(=O)C1CCN(C(=O)c2cnccn2)CC1 ZINC000035154153 173519222 /nfs/dbraw/zinc/51/92/22/173519222.db2.gz BFZXZPPCNRXKBN-UHFFFAOYSA-N 0 0 249.270 0.502 10 0 BCAERN COC(=O)CC(=O)[C@@H]1COc2ccccc2O1 ZINC000095076164 173520438 /nfs/dbraw/zinc/52/04/38/173520438.db2.gz MNLPWPILNNHRPX-NSHDSACASA-N 0 0 236.223 0.959 10 0 BCAERN COC(=O)CCCNc1cc(C)nc2ncnn21 ZINC000298742050 173543542 /nfs/dbraw/zinc/54/35/42/173543542.db2.gz QQAASGCRVOUXFU-UHFFFAOYSA-N 0 0 249.274 0.798 10 0 BCAERN COC(=O)CN(C(C)C)[C@@H]1CCS(=O)(=O)C1 ZINC000050063455 173571155 /nfs/dbraw/zinc/57/11/55/173571155.db2.gz CDYQJGKFUDQOEN-SECBINFHSA-N 0 0 249.332 0.057 10 0 BCAERN COC(=O)CN[C@@H](C)C(=O)NC1CCCCC1 ZINC000034937923 173605770 /nfs/dbraw/zinc/60/57/70/173605770.db2.gz UPJIHSWZOMQZKT-VIFPVBQESA-N 0 0 242.319 0.586 10 0 BCAERN COC(=O)Cc1ccc(N)c(C(=O)N(C)C)c1 ZINC000066325805 173641393 /nfs/dbraw/zinc/64/13/93/173641393.db2.gz WZYGRNFONHNFMH-UHFFFAOYSA-N 0 0 236.271 0.686 10 0 BCAERN COC(=O)Nc1ccc(S(=O)(=O)NN)cc1 ZINC000026478821 173662332 /nfs/dbraw/zinc/66/23/32/173662332.db2.gz VCGUPTZENRKNQV-UHFFFAOYSA-N 0 0 245.260 0.017 10 0 BCAERN COC(=O)[C@@H](C)N(C=O)c1cnccn1 ZINC000231536361 173681397 /nfs/dbraw/zinc/68/13/97/173681397.db2.gz AHARACMHEKDQHL-SSDOTTSWSA-N 0 0 209.205 0.001 10 0 BCAERN COC(=O)[C@@H](C)NC(=O)c1cccc(F)c1N ZINC000082697855 173689272 /nfs/dbraw/zinc/68/92/72/173689272.db2.gz KZYDDNLUIVVEPZ-ZCFIWIBFSA-N 0 0 240.234 0.699 10 0 BCAERN COC(=O)[C@@H](C)N[C@H](CO)c1ccccc1 ZINC000063001839 173691957 /nfs/dbraw/zinc/69/19/57/173691957.db2.gz FKGUMXUTLLKXCB-MWLCHTKSSA-N 0 0 223.272 0.871 10 0 BCAERN COC(=O)[C@@H](NCC(F)(F)F)[C@@H]1CCOC1 ZINC000037973533 173710559 /nfs/dbraw/zinc/71/05/59/173710559.db2.gz GIOMCQRGWWHCHO-RQJHMYQMSA-N 0 0 241.209 0.716 10 0 BCAERN COC(=O)[C@@H]1CCO[C@H]1c1ccnn1C ZINC000334781450 173731201 /nfs/dbraw/zinc/73/12/01/173731201.db2.gz IELYQPQZMHPNAB-VXNVDRBHSA-N 0 0 210.233 0.671 10 0 BCAERN COC(=O)[C@H](NC(=O)c1cnoc1C)C(C)C ZINC000035219386 173803279 /nfs/dbraw/zinc/80/32/79/173803279.db2.gz NSPGGGIZRCHUOM-SECBINFHSA-N 0 0 240.259 0.910 10 0 BCAERN COC(=O)[C@H]1NC(=O)C[C@@H]1C(F)(F)F ZINC000238345081 173829771 /nfs/dbraw/zinc/82/97/71/173829771.db2.gz FGLVXXYZFXCUQL-UCORVYFPSA-N 0 0 211.139 0.226 10 0 BCAERN COC(=O)c1c(N)n(C)nc1SC ZINC000039084990 173845913 /nfs/dbraw/zinc/84/59/13/173845913.db2.gz ADDQWQNRKPYEAK-UHFFFAOYSA-N 0 0 201.251 0.511 10 0 BCAERN COC(=O)c1cnc2c(c1C)CC(=O)N2 ZINC000044712628 173908086 /nfs/dbraw/zinc/90/80/86/173908086.db2.gz TWVYBGMQAUBQIH-UHFFFAOYSA-N 0 0 206.201 0.671 10 0 BCAERN COC(=O)c1nc(Br)c(C)nc1N ZINC000072233057 173915433 /nfs/dbraw/zinc/91/54/33/173915433.db2.gz GXNWVJBKCSDFIL-UHFFFAOYSA-N 0 0 246.064 0.916 10 0 BCAERN COC1(C)CN(C(=O)[C@]2(OC)CCOC2)C1 ZINC000356441164 173978508 /nfs/dbraw/zinc/97/85/08/173978508.db2.gz XCWQRPMGEFKIBX-NSHDSACASA-N 0 0 229.276 0.039 10 0 BCAERN COC1CCN(C(=O)c2cc(N)c[nH]2)CC1 ZINC000036862939 174027216 /nfs/dbraw/zinc/02/72/16/174027216.db2.gz SVBORFIBXNGYAX-UHFFFAOYSA-N 0 0 223.276 0.848 10 0 BCAERN COC1CC[NH+]([C@@H](C)CC(=O)[O-])CC1 ZINC000035752666 174031329 /nfs/dbraw/zinc/03/13/29/174031329.db2.gz OIVNMWFVHUHDMU-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN COC1CCN([C@H]2C[C@H](C)OC2=O)CC1 ZINC000069489889 174032532 /nfs/dbraw/zinc/03/25/32/174032532.db2.gz JXHHFWBPDZUOAW-WPRPVWTQSA-N 0 0 213.277 0.801 10 0 BCAERN COCC(=O)N[C@H]1COc2ccccc21 ZINC000058726060 174056701 /nfs/dbraw/zinc/05/67/01/174056701.db2.gz FNWBELJANOSQHX-VIFPVBQESA-N 0 0 207.229 0.883 10 0 BCAERN COCC1(O)CN(C(=O)[C@H]2CCC[C@@H]2C)C1 ZINC000336237575 174111080 /nfs/dbraw/zinc/11/10/80/174111080.db2.gz OOCZLZUVGCJJPA-UWVGGRQHSA-N 0 0 227.304 0.642 10 0 BCAERN COCCCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000345507468 174163534 /nfs/dbraw/zinc/16/35/34/174163534.db2.gz NBXHAJVSEDQSHL-UWVGGRQHSA-N 0 0 231.292 0.021 10 0 BCAERN COCCCC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000345507470 174164319 /nfs/dbraw/zinc/16/43/19/174164319.db2.gz NBXHAJVSEDQSHL-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN COCCCN(C)C(=O)c1cccnc1N ZINC000062033907 174214575 /nfs/dbraw/zinc/21/45/75/174214575.db2.gz VPYIAKUBFQSRGR-UHFFFAOYSA-N 0 0 223.276 0.772 10 0 BCAERN COCCCN(CCOC)c1ncc(N)cn1 ZINC000042420992 174225612 /nfs/dbraw/zinc/22/56/12/174225612.db2.gz OEFUELPMTOMLOQ-UHFFFAOYSA-N 0 0 240.307 0.548 10 0 BCAERN COCCC[N@H+](CCOC)[C@H](C)C(=O)[O-] ZINC000042423131 174225969 /nfs/dbraw/zinc/22/59/69/174225969.db2.gz LEUFMVLKFOQHOR-SECBINFHSA-N 0 0 219.281 0.444 10 0 BCAERN COCCCNC(=O)c1[nH]nc2ccc(N)cc21 ZINC000048277973 174246194 /nfs/dbraw/zinc/24/61/94/174246194.db2.gz AYPLBMUFHCDFHQ-UHFFFAOYSA-N 0 0 248.286 0.911 10 0 BCAERN COCCCNS(=O)(=O)c1ccc(O)cc1 ZINC000019733488 174248649 /nfs/dbraw/zinc/24/86/49/174248649.db2.gz AQVRXFYZTHCMLU-UHFFFAOYSA-N 0 0 245.300 0.707 10 0 BCAERN COCCCNc1ncnc(-n2ccnc2)c1N ZINC000040757378 174253275 /nfs/dbraw/zinc/25/32/75/174253275.db2.gz RWLHHTMZRCLYAA-UHFFFAOYSA-N 0 0 248.290 0.693 10 0 BCAERN COCCN(CC(C)C)C(=O)[C@H]1CNC(=O)C1 ZINC000110351608 174287635 /nfs/dbraw/zinc/28/76/35/174287635.db2.gz XXZRJKLMQUHORD-SNVBAGLBSA-N 0 0 242.319 0.254 10 0 BCAERN COCCN(CCOC)C(=O)CC(C)=O ZINC000019411702 174295122 /nfs/dbraw/zinc/29/51/22/174295122.db2.gz LFVHGKJLHZXLGB-UHFFFAOYSA-N 0 0 217.265 0.087 10 0 BCAERN COCC[NH+](CCOC)C[C@H](O)COC(C)C ZINC000070192330 174295819 /nfs/dbraw/zinc/29/58/19/174295819.db2.gz LSORSAXHXVHUMX-LBPRGKRZSA-N 0 0 249.351 0.367 10 0 BCAERN COCCN(CCOC)Cc1cc(C[NH3+])co1 ZINC000052571443 174296026 /nfs/dbraw/zinc/29/60/26/174296026.db2.gz XNHDBZZSMGNUCV-UHFFFAOYSA-N 0 0 242.319 0.833 10 0 BCAERN COCCN1CCO[C@@H](Cn2cc(C)cn2)C1 ZINC000105892136 174311157 /nfs/dbraw/zinc/31/11/57/174311157.db2.gz NBTACPYMCHPKCD-GFCCVEGCSA-N 0 0 239.319 0.539 10 0 BCAERN COCCN1CCO[C@H](Cn2cc(C)cn2)C1 ZINC000105892132 174312188 /nfs/dbraw/zinc/31/21/88/174312188.db2.gz NBTACPYMCHPKCD-LBPRGKRZSA-N 0 0 239.319 0.539 10 0 BCAERN COCC[N@@H+]1CC[C@@H](c2cnn(C)c2)C1 ZINC000116321051 174313826 /nfs/dbraw/zinc/31/38/26/174313826.db2.gz KZMZVRIIPGMGHW-SNVBAGLBSA-N 0 0 209.293 0.856 10 0 BCAERN COCCNC(N)=NC(=O)OC(C)(C)C ZINC000253562082 174319674 /nfs/dbraw/zinc/31/96/74/174319674.db2.gz CVIHMOZQLQUZOM-UHFFFAOYSA-N 0 0 217.269 0.682 10 0 BCAERN COCCNC(=O)CSc1ncccn1 ZINC000003575692 174321318 /nfs/dbraw/zinc/32/13/18/174321318.db2.gz KRTIPXLPFLRSSX-UHFFFAOYSA-N 0 0 227.289 0.331 10 0 BCAERN COCCN[C@@](C)(C(N)=O)c1ccc(F)cc1 ZINC000053259512 174339066 /nfs/dbraw/zinc/33/90/66/174339066.db2.gz UJTZJSMIUWFHNJ-GFCCVEGCSA-N 0 0 240.278 0.762 10 0 BCAERN COCCN[C@H](C(N)=O)c1cccc(F)c1F ZINC000104232327 174339501 /nfs/dbraw/zinc/33/95/01/174339501.db2.gz UMDQRNUDRSSPBK-JTQLQIEISA-N 0 0 244.241 0.727 10 0 BCAERN COCCNc1nccn(CC(C)C)c1=O ZINC000061761983 174342292 /nfs/dbraw/zinc/34/22/92/174342292.db2.gz RNSXRPPHPHGVGP-UHFFFAOYSA-N 0 0 225.292 0.958 10 0 BCAERN COCCOCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000046219120 174346989 /nfs/dbraw/zinc/34/69/89/174346989.db2.gz IIBAROHRMWTMGM-UWVGGRQHSA-N 0 0 231.292 0.333 10 0 BCAERN COCCOCC(=O)Nc1cccc(N)c1 ZINC000019283070 174347469 /nfs/dbraw/zinc/34/74/69/174347469.db2.gz RDPHPAWZDNZVRZ-UHFFFAOYSA-N 0 0 224.260 0.870 10 0 BCAERN COCCOCCOCCc1nnc(N)s1 ZINC000085343314 174359715 /nfs/dbraw/zinc/35/97/15/174359715.db2.gz MDJYGUDYENXHMV-UHFFFAOYSA-N 0 0 247.320 0.342 10 0 BCAERN COCCOCCOc1ncccc1N ZINC000019754184 174360763 /nfs/dbraw/zinc/36/07/63/174360763.db2.gz XFZGMIFJXCUVGV-UHFFFAOYSA-N 0 0 212.249 0.706 10 0 BCAERN COCCS(=O)(=O)c1ccccc1N ZINC000048758686 174374085 /nfs/dbraw/zinc/37/40/85/174374085.db2.gz UXLFQJIJWAGYGN-UHFFFAOYSA-N 0 0 215.274 0.689 10 0 BCAERN COCC[C@@H](C)NC(=O)[C@H](C)COC ZINC000103391016 174381606 /nfs/dbraw/zinc/38/16/06/174381606.db2.gz NQZMZZUBXPENRK-RKDXNWHRSA-N 0 0 203.282 0.810 10 0 BCAERN COCC[C@H]1NC(=O)N(c2cccc(N)c2)C1=O ZINC000052785658 174420446 /nfs/dbraw/zinc/42/04/46/174420446.db2.gz FEAADXDOAVDQSI-SNVBAGLBSA-N 0 0 249.270 0.730 10 0 BCAERN COCOCCc1cnc(OC)nc1OC ZINC000082157339 174432256 /nfs/dbraw/zinc/43/22/56/174432256.db2.gz WSNVKOBRGWHIDJ-UHFFFAOYSA-N 0 0 228.248 0.657 10 0 BCAERN COC[C@@H](C)CNC(=O)[C@]1(OC)CCOC1 ZINC000352419093 174442301 /nfs/dbraw/zinc/44/23/01/174442301.db2.gz LLOFURQVJXOMSC-ONGXEEELSA-N 0 0 231.292 0.191 10 0 BCAERN COC[C@H](C)N(C)C(=O)c1ccc(N)nn1 ZINC000050707148 174536233 /nfs/dbraw/zinc/53/62/33/174536233.db2.gz KUZQIQVUAKTMIE-ZETCQYMHSA-N 0 0 224.264 0.166 10 0 BCAERN COC[C@H](O)CN(C)c1ncc(C)c(C)n1 ZINC000301860074 174591525 /nfs/dbraw/zinc/59/15/25/174591525.db2.gz FHYSWVJCNBDJRJ-SNVBAGLBSA-N 0 0 225.292 0.537 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@H]2CCCOC2)C1 ZINC000310107231 174773556 /nfs/dbraw/zinc/77/35/56/174773556.db2.gz DBQGQJFGIIOMBB-GARJFASQSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C[C@H]2C=CCC2)C1 ZINC000310097741 174776052 /nfs/dbraw/zinc/77/60/52/174776052.db2.gz AILAAZUHTRHABE-QJPTWQEYSA-N 0 0 239.315 0.951 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@H]2CCCS2)C1 ZINC000309313218 174776718 /nfs/dbraw/zinc/77/67/18/174776718.db2.gz XVQZCLPHDGKKNS-OPRDCNLKSA-N 0 0 245.344 0.490 10 0 BCAERN CO[C@@H]1[C@H](C)O[C@H](O)[C@@H](OC)[C@@]1(C)OC ZINC000255976287 174782308 /nfs/dbraw/zinc/78/23/08/174782308.db2.gz HHISDDYPOXZZDO-MBXMOIHESA-N 0 0 220.265 0.159 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@](C)(O)C2CC2)CCOC1 ZINC000356296061 174791229 /nfs/dbraw/zinc/79/12/29/174791229.db2.gz KLNAWMYGPPYSEG-NEPJUHHUSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@@]1(C(=O)NC[C@](C)(O)C(C)C)CCOC1 ZINC000356299572 174791671 /nfs/dbraw/zinc/79/16/71/174791671.db2.gz NBFFZBBULYPYLX-RYUDHWBXSA-N 0 0 245.319 0.315 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2nnc(C)c(C)n2)C1 ZINC000310510027 174904403 /nfs/dbraw/zinc/90/44/03/174904403.db2.gz LKKUZSSOKFHJBW-UWVGGRQHSA-N 0 0 238.291 0.074 10 0 BCAERN CO[C@]1(C(=O)NCC2(CCO)CC2)CCOC1 ZINC000356786053 174911622 /nfs/dbraw/zinc/91/16/22/174911622.db2.gz UNNIJHWYHHRUCP-GFCCVEGCSA-N 0 0 243.303 0.071 10 0 BCAERN CO[C@]1(C(=O)N2CCC[C@@](C)(O)C2)CCOC1 ZINC000356435942 174912179 /nfs/dbraw/zinc/91/21/79/174912179.db2.gz QBDSPXUERHVTRW-VXGBXAGGSA-N 0 0 243.303 0.165 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2CC[C@H](O)C2)CCOC1 ZINC000356618508 174912586 /nfs/dbraw/zinc/91/25/86/174912586.db2.gz JDYBXQHTZIBSHO-JBLDHEPKSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@]1(C(=O)NCc2[nH]cnc2C)CCOC1 ZINC000356299543 174912843 /nfs/dbraw/zinc/91/28/43/174912843.db2.gz MQYNLODOVNNEFN-LLVKDONJSA-N 0 0 239.275 0.140 10 0 BCAERN COc1cc(N[C@H]2CCC(=O)N[C@@H]2C)ncn1 ZINC000281665477 175004202 /nfs/dbraw/zinc/00/42/02/175004202.db2.gz PEFCCICSNUTIRD-SFYZADRCSA-N 0 0 236.275 0.564 10 0 BCAERN COc1cc(O)ccc1S(N)(=O)=O ZINC000095725100 175006205 /nfs/dbraw/zinc/00/62/05/175006205.db2.gz PXRQXONKNHBVQP-UHFFFAOYSA-N 0 0 203.219 0.048 10 0 BCAERN COc1cc(OC)cc(OCCC(N)=O)c1 ZINC000103467565 175010234 /nfs/dbraw/zinc/01/02/34/175010234.db2.gz PHGUWNQXOOJCMN-UHFFFAOYSA-N 0 0 225.244 0.958 10 0 BCAERN COc1cc2c(cc1O)[C@@H](C(=O)[O-])[NH2+]CC2 ZINC000029326801 175023381 /nfs/dbraw/zinc/02/33/81/175023381.db2.gz NRXWFXNGHNFXRF-JTQLQIEISA-N 0 0 223.228 0.672 10 0 BCAERN COc1cc2nc[nH]c(=O)c2c(OC)c1OC ZINC000034417071 175028517 /nfs/dbraw/zinc/02/85/17/175028517.db2.gz JLFAHVDBMXMNLK-UHFFFAOYSA-N 0 0 236.227 0.949 10 0 BCAERN COc1ccc(-c2ncn(N)c2N)cc1OC ZINC000052838133 175041171 /nfs/dbraw/zinc/04/11/71/175041171.db2.gz QRHODRVPRWYFSX-UHFFFAOYSA-N 0 0 234.259 0.863 10 0 BCAERN COc1ccc(-c2nnc(CN)o2)cc1O ZINC000083350955 175041429 /nfs/dbraw/zinc/04/14/29/175041429.db2.gz KRFQMTAMBRUCCY-UHFFFAOYSA-N 0 0 221.216 0.910 10 0 BCAERN COc1ccc(C(=O)NC(C)(C)CO)c(N)c1 ZINC000082697578 175058369 /nfs/dbraw/zinc/05/83/69/175058369.db2.gz KWQAGFHUDJVHDP-UHFFFAOYSA-N 0 0 238.287 0.778 10 0 BCAERN COc1ccc(C(=O)[O-])c(OCC[NH3+])c1 ZINC000082505065 175064678 /nfs/dbraw/zinc/06/46/78/175064678.db2.gz RSDZULLAMSDGKV-UHFFFAOYSA-N 0 0 211.217 0.731 10 0 BCAERN COc1ccc(Cc2c(N)[nH]c(=O)[nH]c2=O)cc1 ZINC000001649558 175117929 /nfs/dbraw/zinc/11/79/29/175117929.db2.gz JKIJOLSHTVQRPO-UHFFFAOYSA-N 0 0 247.254 0.245 10 0 BCAERN COc1ccc(Cl)cc1[C@H](N)C(N)=O ZINC000077306758 175123506 /nfs/dbraw/zinc/12/35/06/175123506.db2.gz LHJQZOKNVGHYNW-QMMMGPOBSA-N 0 0 214.652 0.834 10 0 BCAERN COc1ccc(NC(=O)[C@@H]2CSCN2)cn1 ZINC000019424583 175145827 /nfs/dbraw/zinc/14/58/27/175145827.db2.gz AIRMPABRHVMUSR-QMMMGPOBSA-N 0 0 239.300 0.691 10 0 BCAERN COc1ccc(NC[C@H](O)CO)c(OC)c1 ZINC000037874828 175151917 /nfs/dbraw/zinc/15/19/17/175151917.db2.gz VVMFDKGOBFGEAE-QMMMGPOBSA-N 0 0 227.260 0.469 10 0 BCAERN COc1ccc(N[C@@H]2COC[C@H]2O)cn1 ZINC000037872701 175154921 /nfs/dbraw/zinc/15/49/21/175154921.db2.gz DFTREEWGIYBHRH-RKDXNWHRSA-N 0 0 210.233 0.262 10 0 BCAERN COc1ccc(OC)c(CN2CC(O)C2)c1 ZINC000070839525 175165357 /nfs/dbraw/zinc/16/53/57/175165357.db2.gz MWWLQNWWDFVONB-UHFFFAOYSA-N 0 0 223.272 0.880 10 0 BCAERN COc1ccc(OC[C@H]([NH3+])CC(=O)[O-])cc1 ZINC000057516949 175173132 /nfs/dbraw/zinc/17/31/32/175173132.db2.gz KZTZKTOGZKGQMR-MRVPVSSYSA-N 0 0 225.244 0.876 10 0 BCAERN COc1ccc([C@@H]2NC(=O)O[C@@H]2CO)cc1 ZINC000000007490 175185092 /nfs/dbraw/zinc/18/50/92/175185092.db2.gz BUIFCOFNXXUCMV-ZJUUUORDSA-N 0 0 223.228 0.837 10 0 BCAERN COc1ccc([C@@H]2NC(=O)O[C@H]2CO)cc1 ZINC000013431154 175185635 /nfs/dbraw/zinc/18/56/35/175185635.db2.gz BUIFCOFNXXUCMV-UWVGGRQHSA-N 0 0 223.228 0.837 10 0 BCAERN COc1ccc2c(c1)C[C@@]1(CC2)NC(=O)NC1=O ZINC000003607457 175210409 /nfs/dbraw/zinc/21/04/09/175210409.db2.gz JZDWUNFEUMHNMF-CYBMUJFWSA-N 0 0 246.266 0.762 10 0 BCAERN COc1ccc2c(c1)C[C@]1(CC2)NC(=O)NC1=O ZINC000003607455 175211877 /nfs/dbraw/zinc/21/18/77/175211877.db2.gz JZDWUNFEUMHNMF-ZDUSSCGKSA-N 0 0 246.266 0.762 10 0 BCAERN COc1cccc(-c2noc([C@@H](N)CO)n2)c1 ZINC000035676595 175238597 /nfs/dbraw/zinc/23/85/97/175238597.db2.gz ZORYWQSDIVZENS-VIFPVBQESA-N 0 0 235.243 0.737 10 0 BCAERN COc1cccc(CCOC(=O)CN)c1 ZINC000077302665 175252619 /nfs/dbraw/zinc/25/26/19/175252619.db2.gz IFXXDMHGCTVRBB-UHFFFAOYSA-N 0 0 209.245 0.740 10 0 BCAERN COc1cccc(OC[C@@H]([NH3+])CC(=O)[O-])c1 ZINC000057516940 175283823 /nfs/dbraw/zinc/28/38/23/175283823.db2.gz PMLQJFUDIIMORA-QMMMGPOBSA-N 0 0 225.244 0.876 10 0 BCAERN COc1cccc(O[C@@H](C[NH3+])C(=O)[O-])c1OC ZINC000077387229 175284214 /nfs/dbraw/zinc/28/42/14/175284214.db2.gz KHVYLXXKTQZZJG-VIFPVBQESA-N 0 0 241.243 0.495 10 0 BCAERN COc1cccc(O[C@H](C[NH3+])C(=O)[O-])c1OC ZINC000077387232 175284938 /nfs/dbraw/zinc/28/49/38/175284938.db2.gz KHVYLXXKTQZZJG-SECBINFHSA-N 0 0 241.243 0.495 10 0 BCAERN COc1cccc([C@@H]([NH3+])c2nnn[n-]2)c1 ZINC000019729451 175288626 /nfs/dbraw/zinc/28/86/26/175288626.db2.gz ABQSNHGJFCSNQR-MRVPVSSYSA-N 0 0 205.221 0.256 10 0 BCAERN COc1cccc([C@@H](O)C[NH2+]CC(=O)[O-])c1 ZINC000071695998 175289245 /nfs/dbraw/zinc/28/92/45/175289245.db2.gz CTHNWCCREUJQBF-JTQLQIEISA-N 0 0 225.244 0.403 10 0 BCAERN COc1cccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])c1 ZINC000076643303 175290176 /nfs/dbraw/zinc/29/01/76/175290176.db2.gz GLSGXLRXNWOKEQ-RKDXNWHRSA-N 0 0 211.217 0.141 10 0 BCAERN COc1cccc([C@H](O)C[NH2+]CCC(=O)[O-])c1 ZINC000071696067 175295009 /nfs/dbraw/zinc/29/50/09/175295009.db2.gz OMZVPJVPGDAJAX-LLVKDONJSA-N 0 0 239.271 0.793 10 0 BCAERN COc1cccc2c1C(N)=NS2(=O)=O ZINC000034588834 175301272 /nfs/dbraw/zinc/30/12/72/175301272.db2.gz KNWTYMAORZWJRF-UHFFFAOYSA-N 0 0 212.230 0.103 10 0 BCAERN COc1ccccc1-n1ccc(N)nc1=O ZINC000034604673 175313038 /nfs/dbraw/zinc/31/30/38/175313038.db2.gz POHSGQQUUGCSLP-UHFFFAOYSA-N 0 0 217.228 0.823 10 0 BCAERN COc1ccccc1C(=O)CN1C(=O)CNC1=O ZINC000047821236 175316935 /nfs/dbraw/zinc/31/69/35/175316935.db2.gz ZACBWHKTLJFPRD-UHFFFAOYSA-N 0 0 248.238 0.430 10 0 BCAERN COc1ccccc1CCN1CCNCC1=O ZINC000071543997 175322502 /nfs/dbraw/zinc/32/25/02/175322502.db2.gz VNHDGOFQIWIGKG-UHFFFAOYSA-N 0 0 234.299 0.670 10 0 BCAERN COc1ccccc1CCOC(=O)CN ZINC000077302662 175323390 /nfs/dbraw/zinc/32/33/90/175323390.db2.gz BKDDPSHXKYDIME-UHFFFAOYSA-N 0 0 209.245 0.740 10 0 BCAERN COc1ccccc1CN1CCNCC1=O ZINC000016944228 175327736 /nfs/dbraw/zinc/32/77/36/175327736.db2.gz MJDATTJTOHXEEE-UHFFFAOYSA-N 0 0 220.272 0.627 10 0 BCAERN COc1ccccc1CN1CCNC(=O)C1=O ZINC000008608338 175328203 /nfs/dbraw/zinc/32/82/03/175328203.db2.gz XGPWCAXLRDFYIZ-UHFFFAOYSA-N 0 0 234.255 0.154 10 0 BCAERN COc1ccccc1CNC(=O)c1nonc1N ZINC000049834437 175329292 /nfs/dbraw/zinc/32/92/92/175329292.db2.gz GTAWOFLHAFSNQU-UHFFFAOYSA-N 0 0 248.242 0.590 10 0 BCAERN COc1ccccc1N[C@@H]1CC(=O)N(C)C1=O ZINC000035180747 175339001 /nfs/dbraw/zinc/33/90/01/175339001.db2.gz FDQRMQRJYHNZDQ-SECBINFHSA-N 0 0 234.255 0.864 10 0 BCAERN COc1ccccc1OC[C@H](CO)OC(N)=O ZINC000049035239 175341583 /nfs/dbraw/zinc/34/15/83/175341583.db2.gz SGJBZNIRQFJMEA-QMMMGPOBSA-N 0 0 241.243 0.530 10 0 in-vitro BCAERN COc1ccccc1[C@H](N)CS(C)(=O)=O ZINC000052788795 175352896 /nfs/dbraw/zinc/35/28/96/175352896.db2.gz OMWRVOAYJDSUTO-SECBINFHSA-N 0 0 229.301 0.740 10 0 BCAERN COc1ccnc2c(COCCO)[nH]nc21 ZINC000089219628 175369068 /nfs/dbraw/zinc/36/90/68/175369068.db2.gz BKKFEIKMNUBBFV-UHFFFAOYSA-N 0 0 223.232 0.475 10 0 BCAERN COc1cnc(C(N)=O)cc1OC1CC1 ZINC000095729545 175381065 /nfs/dbraw/zinc/38/10/65/175381065.db2.gz RQLSFIJSNGHAEU-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1nc(Cl)nc(NC[C@H]2CCOC2)n1 ZINC000061514253 175392989 /nfs/dbraw/zinc/39/29/89/175392989.db2.gz VNLJQSKHHFEVNF-ZCFIWIBFSA-N 0 0 244.682 0.982 10 0 BCAERN COc1nccc(OC2CC2)c1C(N)=O ZINC000095731569 175403877 /nfs/dbraw/zinc/40/38/77/175403877.db2.gz MWUOIBZCOCSMBM-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN CS(=O)(=O)CCOc1ccccc1N ZINC000037743651 175423660 /nfs/dbraw/zinc/42/36/60/175423660.db2.gz SMISUGWKIDDVKS-UHFFFAOYSA-N 0 0 215.274 0.692 10 0 BCAERN CS(=O)(=O)N[C@H](C(N)=S)c1ccccc1 ZINC000040364849 175431721 /nfs/dbraw/zinc/43/17/21/175431721.db2.gz UVOYHTPXGYVKKR-QMMMGPOBSA-N 0 0 244.341 0.563 10 0 BCAERN CS(=O)(=O)Nc1cc2c(cc1N)OCCO2 ZINC000036743133 175432467 /nfs/dbraw/zinc/43/24/67/175432467.db2.gz PMDMYJPOUHHRPD-UHFFFAOYSA-N 0 0 244.272 0.412 10 0 BCAERN CS(=O)(=O)c1ccc(CCO)cc1 ZINC000082531367 175437627 /nfs/dbraw/zinc/43/76/27/175437627.db2.gz ZHHRUHAQUDFOGD-UHFFFAOYSA-N 0 0 200.259 0.625 10 0 BCAERN CS(=O)(=O)c1cccc2nc(N)nc(N)c21 ZINC000027518458 175439268 /nfs/dbraw/zinc/43/92/68/175439268.db2.gz FMSGWCAXPCHRFH-UHFFFAOYSA-N 0 0 238.272 0.198 10 0 BCAERN CS(=O)(=O)c1ncc2ncnc(Cl)c2n1 ZINC000095830934 175440604 /nfs/dbraw/zinc/44/06/04/175440604.db2.gz HOIQRMUCRFFMJQ-UHFFFAOYSA-N 0 0 244.663 0.477 10 0 BCAERN CSCC(=O)NC[C@H](O)C(C)(C)C ZINC000336654703 175459151 /nfs/dbraw/zinc/45/91/51/175459151.db2.gz NVJPIFCSFVTSSD-ZETCQYMHSA-N 0 0 205.323 0.873 10 0 BCAERN CSCCCN(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000300897548 175477931 /nfs/dbraw/zinc/47/79/31/175477931.db2.gz NGUOCZUXADAJBZ-QMMMGPOBSA-N 0 0 230.333 0.334 10 0 BCAERN C[C@@H](CC(=O)[O-])CC(=O)N[C@@H](C)CC[NH+](C)C ZINC000061837208 175669649 /nfs/dbraw/zinc/66/96/49/175669649.db2.gz YKRMHNJNKURZCG-ZJUUUORDSA-N 0 0 244.335 0.944 10 0 BCAERN C[C@@H](C[S@](=O)c1ccccc1N)C(N)=O ZINC000042194575 175769089 /nfs/dbraw/zinc/76/90/89/175769089.db2.gz ZCYCPFRDQMDDJA-NZFNHWASSA-N 0 0 226.301 0.498 10 0 BCAERN C[C@@H](Cn1cccn1)Nc1ncccc1C(N)=O ZINC000042541689 175781333 /nfs/dbraw/zinc/78/13/33/175781333.db2.gz IUXYLFVLMHKASD-VIFPVBQESA-N 0 0 245.286 0.878 10 0 BCAERN C[C@@H]([NH3+])C(=O)NC1(C(=O)[O-])CCCCC1 ZINC000039118824 175795795 /nfs/dbraw/zinc/79/57/95/175795795.db2.gz YEOHVAOEGCAXLN-SSDOTTSWSA-N 0 0 214.265 0.237 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CNC(=O)C1)C(F)(F)F ZINC000288622846 175843816 /nfs/dbraw/zinc/84/38/16/175843816.db2.gz OPYVILQWOOJLAW-UHNVWZDZSA-N 0 0 224.182 0.190 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)NCCc1ccccc1 ZINC000041778560 175856132 /nfs/dbraw/zinc/85/61/32/175856132.db2.gz LULRKZOTLRZEGM-SECBINFHSA-N 0 0 235.287 0.402 10 0 BCAERN C[C@@H]([NH2+]C1CCC(C(=O)[O-])CC1)C(N)=O ZINC000037472046 175859394 /nfs/dbraw/zinc/85/93/94/175859394.db2.gz HPNNRFYXBWQDJV-JECWYVHBSA-N 0 0 214.265 0.093 10 0 BCAERN C[C@@H](O)CNC(=O)c1ccc(N)c(F)c1 ZINC000054405438 175979732 /nfs/dbraw/zinc/97/97/32/175979732.db2.gz JOCVQMIIADWQNC-ZCFIWIBFSA-N 0 0 212.224 0.519 10 0 BCAERN C[C@@H](Sc1ccc(N)cn1)C(=O)NC(N)=O ZINC000037191736 176009426 /nfs/dbraw/zinc/00/94/26/176009426.db2.gz JUKWTHSWQVROBQ-RXMQYKEDSA-N 0 0 240.288 0.339 10 0 BCAERN C[C@@H](c1ccccc1)n1c(N)cc(=O)[nH]c1=O ZINC000006470932 176023941 /nfs/dbraw/zinc/02/39/41/176023941.db2.gz WPPFNQQGNDBWRU-QMMMGPOBSA-N 0 0 231.255 0.728 10 0 BCAERN C[C@@H](c1ccccc1F)n1c(N)cc(=O)[nH]c1=O ZINC000049530973 176025464 /nfs/dbraw/zinc/02/54/64/176025464.db2.gz IGSHEPVJOIJZES-ZETCQYMHSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@@H]1C(=O)Nc2ccc(C(=O)CO)cc21 ZINC000040449648 176047379 /nfs/dbraw/zinc/04/73/79/176047379.db2.gz GLBPCEAPSGUMPD-LURJTMIESA-N 0 0 205.213 0.917 10 0 BCAERN C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CO ZINC000021953107 176049723 /nfs/dbraw/zinc/04/97/23/176049723.db2.gz CPQQNWCCEZJEJY-MRVPVSSYSA-N 0 0 234.255 0.743 10 0 BCAERN C[C@@H]1CCC2(OCCO2)C12OCCO2 ZINC000039112791 176062310 /nfs/dbraw/zinc/06/23/10/176062310.db2.gz NBQVOMHHFVGKRG-MRVPVSSYSA-N 0 0 200.234 0.903 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000300215259 176146754 /nfs/dbraw/zinc/14/67/54/176146754.db2.gz UPSCXGUZUNGBEA-OUAUKWLOSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CC[C@@](F)(CO)C2)C1 ZINC000336248296 176157064 /nfs/dbraw/zinc/15/70/64/176157064.db2.gz SNJJDQFPYMQFMK-KOLCDFICSA-N 0 0 230.283 0.855 10 0 BCAERN C[C@@H]1CCN(C(=O)c2nonc2N)[C@H](C)C1 ZINC000054432702 176165233 /nfs/dbraw/zinc/16/52/33/176165233.db2.gz DTPRQGJMDQCWGT-RNFRBKRXSA-N 0 0 224.264 0.912 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@]2(C(=O)[O-])CCOC2)C1 ZINC000051288764 176173269 /nfs/dbraw/zinc/17/32/69/176173269.db2.gz MEGNVTMXNFNEKU-MWLCHTKSSA-N 0 0 213.277 0.820 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CCCO)O1 ZINC000300848779 176194514 /nfs/dbraw/zinc/19/45/14/176194514.db2.gz SGONKVDFVAOTKF-BDAKNGLRSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2C[C@H](O)C[C@H]2C)O1 ZINC000351817006 176220774 /nfs/dbraw/zinc/22/07/74/176220774.db2.gz VRXQQASCTSYDLJ-ZYUZMQFOSA-N 0 0 213.277 0.536 10 0 BCAERN C[C@@H]1CCc2c(nnn2CC(N)=S)C1 ZINC000062430452 176239094 /nfs/dbraw/zinc/23/90/94/176239094.db2.gz KBRDRBZDDCHPEM-ZCFIWIBFSA-N 0 0 210.306 0.689 10 0 BCAERN C[C@@H]1CN(C(=O)Cc2csc(N)n2)CCO1 ZINC000055270890 176249933 /nfs/dbraw/zinc/24/99/33/176249933.db2.gz TWEZFIKWOOCLOU-SSDOTTSWSA-N 0 0 241.316 0.515 10 0 BCAERN C[C@@H]1CN(C(=O)c2ccccc2)C[C@H](C(N)=O)O1 ZINC000157470026 176262242 /nfs/dbraw/zinc/26/22/42/176262242.db2.gz UWSNVJRKUQUWGW-MWLCHTKSSA-N 0 0 248.282 0.401 10 0 BCAERN C[C@@H]1CN(C(=O)c2cccnc2N)CCO1 ZINC000050202182 176263157 /nfs/dbraw/zinc/26/31/57/176263157.db2.gz BMSIOENKXQRGOE-MRVPVSSYSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@@H]1CN(C(=O)c2csc(N)n2)CCCO1 ZINC000061920153 176265449 /nfs/dbraw/zinc/26/54/49/176265449.db2.gz XNHPXNYJVDYTHG-SSDOTTSWSA-N 0 0 241.316 0.976 10 0 BCAERN C[C@@H]1CN(C(=O)c2n[nH]cc2N)CCCO1 ZINC000062812246 176265827 /nfs/dbraw/zinc/26/58/27/176265827.db2.gz UDYSLVAICJMZBX-SSDOTTSWSA-N 0 0 224.264 0.243 10 0 BCAERN C[C@@H]1CN(CCn2cc(N)cn2)CCO1 ZINC000050614583 176295693 /nfs/dbraw/zinc/29/56/93/176295693.db2.gz WDFKDXFUNMCXOI-SECBINFHSA-N 0 0 210.281 0.186 10 0 BCAERN C[C@H](C[N@@H+]1CCCO[C@H](C)C1)C(=O)[O-] ZINC000061919430 176296621 /nfs/dbraw/zinc/29/66/21/176296621.db2.gz HICZFLSGAKQOLX-RKDXNWHRSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CC[C@H](C(=O)[O-])O2)CCN1C ZINC000104144280 176297832 /nfs/dbraw/zinc/29/78/32/176297832.db2.gz GWPWUWHRWUXEBZ-OUAUKWLOSA-N 0 0 242.319 0.255 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000305860322 176338285 /nfs/dbraw/zinc/33/82/85/176338285.db2.gz FSIJMEFOGINZPF-RHYQMDGZSA-N 0 0 241.331 0.936 10 0 BCAERN C[C@@H]1COCC[C@@H]1S(=O)(=O)NC1CC1 ZINC000095091041 176342985 /nfs/dbraw/zinc/34/29/85/176342985.db2.gz WFGUJQHSNGSKKN-APPZFPTMSA-N 0 0 219.306 0.493 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cc[nH]n1 ZINC000076361994 176345997 /nfs/dbraw/zinc/34/59/97/176345997.db2.gz QZMTZXABNXTFMM-HTQZYQBOSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@@H]1COCC[C@H]1S(=O)(=O)NC1CC1 ZINC000095091043 176346004 /nfs/dbraw/zinc/34/60/04/176346004.db2.gz WFGUJQHSNGSKKN-VXNVDRBHSA-N 0 0 219.306 0.493 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cnsn1 ZINC000131329359 176346172 /nfs/dbraw/zinc/34/61/72/176346172.db2.gz LCYCVXDQUAPFIF-RNFRBKRXSA-N 0 0 227.289 0.788 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112658574 176386530 /nfs/dbraw/zinc/38/65/30/176386530.db2.gz ZOYFMXFTRATHQM-HLTSFMKQSA-N 0 0 220.276 0.365 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N[C@H]2CCC(=O)N[C@H]2C)CO1 ZINC000337697059 176455167 /nfs/dbraw/zinc/45/51/67/176455167.db2.gz BTENWNBSKGNKQJ-KATARQTJSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@]1(C)CCOC1 ZINC000337789542 176456339 /nfs/dbraw/zinc/45/63/39/176456339.db2.gz SIWMZVWUBZKWGT-SBMIAAHKSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H]1NC(=O)O[C@@H]1C(=O)OC(C)(C)C ZINC000140059278 176457874 /nfs/dbraw/zinc/45/78/74/176457874.db2.gz MYQZPYDOUHDEFM-WDSKDSINSA-N 0 0 201.222 0.825 10 0 BCAERN C[C@@](N)(C[NH+]1CCCCCC1)C(=O)[O-] ZINC000045228642 176511507 /nfs/dbraw/zinc/51/15/07/176511507.db2.gz VTKWOKKDKSQYJW-SNVBAGLBSA-N 0 0 200.282 0.664 10 0 BCAERN C[C@@](NC(=O)C[NH3+])(C(=O)[O-])c1ccccc1 ZINC000052880741 176513042 /nfs/dbraw/zinc/51/30/42/176513042.db2.gz BUEQITUHJQKNPX-NSHDSACASA-N 0 0 222.244 0.061 10 0 BCAERN C[C@H](C1CC1)N(C)S(=O)(=O)c1c[nH]nc1N ZINC000037471648 176592404 /nfs/dbraw/zinc/59/24/04/176592404.db2.gz WNHINZRLUPTLFP-ZCFIWIBFSA-N 0 0 244.320 0.411 10 0 BCAERN C[C@H](CO)NC(=O)N1CCSCC1 ZINC000306485687 176702334 /nfs/dbraw/zinc/70/23/34/176702334.db2.gz HISGXRCDUVOTPH-SSDOTTSWSA-N 0 0 204.295 0.126 10 0 BCAERN C[C@H](NC(=O)c1cc(N)c[nH]1)[C@@H]1CCCO1 ZINC000036863161 176816637 /nfs/dbraw/zinc/81/66/37/176816637.db2.gz MSBGOPWWHCPKEP-XVKPBYJWSA-N 0 0 223.276 0.894 10 0 BCAERN C[C@H](NC(=O)c1cn(C)cn1)[C@@H]1CCCO1 ZINC000178190418 176821376 /nfs/dbraw/zinc/82/13/76/176821376.db2.gz QXRUUROKLATPQK-WPRPVWTQSA-N 0 0 223.276 0.717 10 0 BCAERN C[C@H](NC(=O)C[NH2+][C@@H](C)C(=O)[O-])c1ccco1 ZINC000035388038 176832293 /nfs/dbraw/zinc/83/22/93/176832293.db2.gz APDBXGCQGCLYLM-YUMQZZPRSA-N 0 0 240.259 0.520 10 0 BCAERN C[C@H]([NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C)C(=O)[O-] ZINC000035388106 176832551 /nfs/dbraw/zinc/83/25/51/176832551.db2.gz YWNRCEREEZDOQE-LPEHRKFASA-N 0 0 242.319 0.744 10 0 BCAERN C[C@H]([NH2+]Cc1cc(C(N)=O)ccc1F)C(=O)[O-] ZINC000035388892 176873167 /nfs/dbraw/zinc/87/31/67/176873167.db2.gz LZJNEAHEHMCRGZ-LURJTMIESA-N 0 0 240.234 0.487 10 0 BCAERN C[C@H](NS(=O)(=O)c1ccc(N)nc1)C1CC1 ZINC000050655101 176885890 /nfs/dbraw/zinc/88/58/90/176885890.db2.gz URYNPCMBLOOSGF-ZETCQYMHSA-N 0 0 241.316 0.741 10 0 BCAERN C[C@H](O)S(=O)(=O)c1ccc(F)cc1 ZINC000095932748 177003112 /nfs/dbraw/zinc/00/31/12/177003112.db2.gz UUCHPXJMINXQPV-ZCFIWIBFSA-N 0 0 204.222 0.938 10 0 BCAERN C[C@@H](NC(=O)[C@@H]1CCCS1)[C@H](C)O ZINC000307271841 177004249 /nfs/dbraw/zinc/00/42/49/177004249.db2.gz ISKKXNPLKNJPLQ-CSMHCCOUSA-N 0 0 203.307 0.768 10 0 BCAERN C[C@H](O)[C@@H](N)C(=O)OC1CCCCCC1 ZINC000040954479 177006125 /nfs/dbraw/zinc/00/61/25/177006125.db2.gz YOAQPQXMCFZVDI-WCBMZHEXSA-N 0 0 215.293 0.961 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)NC1CCCC1 ZINC000307059204 177010603 /nfs/dbraw/zinc/01/06/03/177010603.db2.gz BUOBVYWIFNSGHI-YUMQZZPRSA-N 0 0 200.282 0.998 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1 ZINC000306885363 177011389 /nfs/dbraw/zinc/01/13/89/177011389.db2.gz RGILHJPSEFOXCE-RYPBNFRJSA-N 0 0 201.266 0.439 10 0 BCAERN C[C@H](O)[C@H](N)C(=O)OC1CCCCCC1 ZINC000040954475 177013297 /nfs/dbraw/zinc/01/32/97/177013297.db2.gz YOAQPQXMCFZVDI-WPRPVWTQSA-N 0 0 215.293 0.961 10 0 BCAERN C[C@H](Oc1ccc(N)cc1F)C(=O)NC(N)=O ZINC000037064831 177022896 /nfs/dbraw/zinc/02/28/96/177022896.db2.gz PUHWQPYRADGJOZ-YFKPBYRVSA-N 0 0 241.222 0.370 10 0 BCAERN C[C@H](c1ccco1)N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000095089160 177048889 /nfs/dbraw/zinc/04/88/89/177048889.db2.gz YPNLOZLJMFXQNM-BDAKNGLRSA-N 0 0 224.260 0.699 10 0 BCAERN C[C@H](c1cccs1)n1c(N)cc(=O)[nH]c1=O ZINC000035737091 177050278 /nfs/dbraw/zinc/05/02/78/177050278.db2.gz LSRLZGOPRNBHLM-ZCFIWIBFSA-N 0 0 237.284 0.790 10 0 BCAERN C[C@H](c1nccn1C)S(=O)(=O)N(C)C ZINC000095088651 177054408 /nfs/dbraw/zinc/05/44/08/177054408.db2.gz RISAMTRKBOUROJ-SSDOTTSWSA-N 0 0 217.294 0.373 10 0 BCAERN C[C@H]1C(=O)NCC(=O)N1Cc1ccco1 ZINC000071295569 177058359 /nfs/dbraw/zinc/05/83/59/177058359.db2.gz CPGHSTKRBAZBCH-ZETCQYMHSA-N 0 0 208.217 0.127 10 0 BCAERN C[C@H]1CC(=O)N(c2ccc(N)nc2)C1=O ZINC000061680674 177062729 /nfs/dbraw/zinc/06/27/29/177062729.db2.gz CPMKNGGROCAGND-LURJTMIESA-N 0 0 205.217 0.563 10 0 BCAERN C[C@H]1CCCCN1C(=O)Cn1cc(N)cn1 ZINC000035320818 177073137 /nfs/dbraw/zinc/07/31/37/177073137.db2.gz KWQWDGVMGZYGID-VIFPVBQESA-N 0 0 222.292 0.866 10 0 BCAERN C[C@H]1CCCCN1S(=O)(=O)c1c[nH]nc1N ZINC000037471427 177078426 /nfs/dbraw/zinc/07/84/26/177078426.db2.gz IRZSAQNLPVHJFK-ZETCQYMHSA-N 0 0 244.320 0.555 10 0 BCAERN C[C@H]([NH2+]CC(=O)N1CCC[C@H](C)C1)C(=O)[O-] ZINC000035388529 177091697 /nfs/dbraw/zinc/09/16/97/177091697.db2.gz XIRXMTXMAVPEJS-IUCAKERBSA-N 0 0 228.292 0.308 10 0 BCAERN C[C@H]1CCC[C@@H](n2c(N)cc(=O)[nH]c2=O)C1 ZINC000037255940 177123442 /nfs/dbraw/zinc/12/34/42/177123442.db2.gz VHOBBGXSUNJNJM-JGVFFNPUSA-N 0 0 223.276 0.870 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)NC(C)(CO)CO ZINC000229017262 177123524 /nfs/dbraw/zinc/12/35/24/177123524.db2.gz KHTVTZOTPBULER-IUCAKERBSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@H]1CCC[C@H](C)N1C(=O)C[NH2+]CCC(=O)[O-] ZINC000035386632 177131506 /nfs/dbraw/zinc/13/15/06/177131506.db2.gz NAWSJGDYHZCHPV-UWVGGRQHSA-N 0 0 242.319 0.840 10 0 BCAERN C[C@H]1CCC[C@H]1NC(=O)CC(N)=S ZINC000070916900 177140474 /nfs/dbraw/zinc/14/04/74/177140474.db2.gz KMFDQSHHHKXRJW-NKWVEPMBSA-N 0 0 200.307 0.967 10 0 BCAERN C[C@H]1CCN(C(=O)Cn2cc(N)cn2)C1 ZINC000040716649 177148450 /nfs/dbraw/zinc/14/84/50/177148450.db2.gz LXQWEQRMRLAYBL-QMMMGPOBSA-N 0 0 208.265 0.334 10 0 BCAERN C[C@H]1CCN(C(=O)c2nc(N)n[nH]2)[C@@H](C)C1 ZINC000055169749 177156101 /nfs/dbraw/zinc/15/61/01/177156101.db2.gz GCPGTUYQVWRIMX-BQBZGAKWSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CCCCO)O1 ZINC000351740028 177196169 /nfs/dbraw/zinc/19/61/69/177196169.db2.gz BBNQATAEBWMYEY-VHSXEESVSA-N 0 0 215.293 0.785 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(CCO)CC2CC2)O1 ZINC000339769436 177196343 /nfs/dbraw/zinc/19/63/43/177196343.db2.gz NFLHLOWPLJBDRC-GXSJLCMTSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N(C)CCCO)O1 ZINC000300848782 177196607 /nfs/dbraw/zinc/19/66/07/177196607.db2.gz SGONKVDFVAOTKF-DTWKUNHWSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H]1CN(C(C)(C)C(N)=O)C[C@H](C)O1 ZINC000032026784 177233413 /nfs/dbraw/zinc/23/34/13/177233413.db2.gz MNKVNJPXFAKNEC-OCAPTIKFSA-N 0 0 200.282 0.360 10 0 BCAERN C[C@H]1CN(C(=O)CCn2cncn2)CCS1 ZINC000171573693 177216260 /nfs/dbraw/zinc/21/62/60/177216260.db2.gz BHTCZWDRKYNQMQ-VIFPVBQESA-N 0 0 240.332 0.632 10 0 BCAERN C[C@H]1CN(C(=O)c2c[nH]c(=S)[nH]2)C[C@H](C)O1 ZINC000186737498 177230391 /nfs/dbraw/zinc/23/03/91/177230391.db2.gz HSOISBFRNXTZJV-BQBZGAKWSA-N 0 0 241.316 0.948 10 0 BCAERN C[C@@H]1CN(CCn2cc(N)cn2)C[C@H](C)O1 ZINC000050614577 177255449 /nfs/dbraw/zinc/25/54/49/177255449.db2.gz IFDNLNZKRZJDHP-AOOOYVTPSA-N 0 0 224.308 0.575 10 0 BCAERN C[C@H]1CN(Cc2nnsc2N)CCO1 ZINC000050792521 177272464 /nfs/dbraw/zinc/27/24/64/177272464.db2.gz FPFRRKXYTQBYQE-LURJTMIESA-N 0 0 214.294 0.341 10 0 BCAERN C[C@H](NC1=NC[C@H](C)S1)c1nncn1C ZINC000050420795 177281354 /nfs/dbraw/zinc/28/13/54/177281354.db2.gz SMUNBXPOFJXAND-BQBZGAKWSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@H]1COCCN1Cc1cccnc1N ZINC000052720573 177291825 /nfs/dbraw/zinc/29/18/25/177291825.db2.gz CMCUJOYRVCPYMV-VIFPVBQESA-N 0 0 207.277 0.885 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)[C@@H]1CCC(=O)NC1 ZINC000353872718 177297690 /nfs/dbraw/zinc/29/76/90/177297690.db2.gz UJCSPCFTCQQYPA-KXUCPTDWSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1ccon1 ZINC000130319496 177298696 /nfs/dbraw/zinc/29/86/96/177298696.db2.gz IZRYJFVQIASAPZ-YUMQZZPRSA-N 0 0 210.233 0.924 10 0 BCAERN C[C@H]1COC[C@H](C)N1C(=O)c1cc[nH]n1 ZINC000076361991 177298857 /nfs/dbraw/zinc/29/88/57/177298857.db2.gz QZMTZXABNXTFMM-YUMQZZPRSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@H](NC1=N[C@@H](C)CS1)c1nncn1C ZINC000050420808 177302956 /nfs/dbraw/zinc/30/29/56/177302956.db2.gz SUUYARKSBOMOGU-BQBZGAKWSA-N 0 0 225.321 0.957 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)Cn1nc2ccccn2c1=O ZINC000075518948 177346931 /nfs/dbraw/zinc/34/69/31/177346931.db2.gz NXVXVWUXFLMUIX-IUCAKERBSA-N 0 0 246.270 0.021 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)c1cc(C(N)=O)c[nH]1 ZINC000176433413 177347823 /nfs/dbraw/zinc/34/78/23/177347823.db2.gz FLUBOEPLCGUNJR-FSPLSTOPSA-N 0 0 207.233 0.252 10 0 BCAERN C[C@H]1C[C@@H]1Nc1ncc(S(N)(=O)=O)s1 ZINC000301177460 177350875 /nfs/dbraw/zinc/35/08/75/177350875.db2.gz XFQVSIRTUXQNHG-WHFBIAKZSA-N 0 0 233.318 0.611 10 0 BCAERN C[C@H]1C[C@@H]1Nc1nc2c(cnn2C)c(=O)[nH]1 ZINC000309758884 177350883 /nfs/dbraw/zinc/35/08/83/177350883.db2.gz IFJYRMYILYYVCB-FSPLSTOPSA-N 0 0 219.248 0.889 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Cn1nc2ccccn2c1=O ZINC000075518952 177383489 /nfs/dbraw/zinc/38/34/89/177383489.db2.gz NXVXVWUXFLMUIX-DTWKUNHWSA-N 0 0 246.270 0.021 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1cccnc1N ZINC000052302703 177386146 /nfs/dbraw/zinc/38/61/46/177386146.db2.gz PEQYANZFUVDWTA-NKWVEPMBSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccccc1O ZINC000281773154 177392978 /nfs/dbraw/zinc/39/29/78/177392978.db2.gz JAVSAEWWLRJGNX-SCZZXKLOSA-N 0 0 248.282 0.789 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(=O)[nH]c1 ZINC000282302282 177393987 /nfs/dbraw/zinc/39/39/87/177393987.db2.gz ZDIBMNWDVRPJKI-VXNVDRBHSA-N 0 0 249.270 0.184 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cncs1 ZINC000282276365 177394192 /nfs/dbraw/zinc/39/41/92/177394192.db2.gz XNJCQIKXJISNQM-RNFRBKRXSA-N 0 0 239.300 0.540 10 0 BCAERN C[C@H]1NC(=O)N(Cc2ccccc2)[C@@H]1O ZINC000027703913 177394260 /nfs/dbraw/zinc/39/42/60/177394260.db2.gz LPDVYTLVVCAJHF-PSASIEDQSA-N 0 0 206.245 0.919 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000329372529 177397742 /nfs/dbraw/zinc/39/77/42/177397742.db2.gz KJFPCCAXKFBUMK-GWOFURMSSA-N 0 0 243.303 0.020 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCc1ccnn1C ZINC000188296052 177397817 /nfs/dbraw/zinc/39/78/17/177397817.db2.gz UEDVIEGQQWRSSR-MWLCHTKSSA-N 0 0 237.303 0.851 10 0 BCAERN C[C@H]1O[C@H](n2cnc3c2ncnc3N)C[C@H]1O ZINC000001095418 177411043 /nfs/dbraw/zinc/41/10/43/177411043.db2.gz FFHPXOJTVQDVMO-QYNIQEEDSA-N 0 0 235.247 0.077 10 0 BCAERN C[C@]1(O)CCCN(C(=O)N2CCOCC2)C1 ZINC000125361542 177471407 /nfs/dbraw/zinc/47/14/07/177471407.db2.gz QIWCOCNBOIMXEF-NSHDSACASA-N 0 0 228.292 0.285 10 0 BCAERN C[S@](=O)c1cccc([S@@](C)=O)n1 ZINC000002028857 177492747 /nfs/dbraw/zinc/49/27/47/177492747.db2.gz ZKTCTWPPXRRYPD-TXEJJXNPSA-N 0 0 203.288 0.556 10 0 BCAERN Cc1c(C)[n+]([O-])c(Cc2ccccn2)n1O ZINC000205025596 177574737 /nfs/dbraw/zinc/57/47/37/177574737.db2.gz XCKRRGMGVMWAEN-UHFFFAOYSA-N 0 0 219.244 0.961 10 0 BCAERN CO[C@@H](C(=O)N1CC[C@@H](CCO)C1)C1CC1 ZINC000472357094 225097740 /nfs/dbraw/zinc/09/77/40/225097740.db2.gz XYVVGNLWTPXSQC-GXSJLCMTSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)[C@]2(C)CCCO2)C1 ZINC000401888427 226362826 /nfs/dbraw/zinc/36/28/26/226362826.db2.gz GETYBVDUVAMZTP-FOGDFJRCSA-N 0 0 227.304 0.785 10 0 BCAERN COC[C@H](C)CC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000401916270 226363116 /nfs/dbraw/zinc/36/31/16/226363116.db2.gz TVYYMIZXESYWIV-AXFHLTTASA-N 0 0 229.320 0.888 10 0 BCAERN CC(=O)CCC(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000203584023 487656756 /nfs/dbraw/zinc/65/67/56/487656756.db2.gz NTEPBWKPDMPLHT-NXEZZACHSA-N 0 0 213.277 0.775 10 0 BCAERN CC(C)[C@@H](NC(=O)Cc1ccccc1N)C(N)=O ZINC000228503499 487667575 /nfs/dbraw/zinc/66/75/75/487667575.db2.gz QFQASCGPTHFCTK-GFCCVEGCSA-N 0 0 249.314 0.437 10 0 BCAERN OCc1ccnc(N2CC(n3cccn3)C2)n1 ZINC000681009291 487695009 /nfs/dbraw/zinc/69/50/09/487695009.db2.gz KTBUODXMOTXJLI-UHFFFAOYSA-N 0 0 231.259 0.227 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)[C@H]1CCC(=O)NC1 ZINC000324735948 262795474 /nfs/dbraw/zinc/79/54/74/262795474.db2.gz KPGBQKULVPFKOJ-DTWKUNHWSA-N 0 0 242.319 0.036 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2O)nn1 ZINC000396428771 262804083 /nfs/dbraw/zinc/80/40/83/262804083.db2.gz PTYAEJPJPMAQEL-GXSJLCMTSA-N 0 0 235.287 0.818 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[NH2+][C@H]1C ZINC000384307054 487707457 /nfs/dbraw/zinc/70/74/57/487707457.db2.gz AQMZSTKFCLENCP-UWVGGRQHSA-N 0 0 242.319 0.698 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)CCCCO ZINC000134596749 487711841 /nfs/dbraw/zinc/71/18/41/487711841.db2.gz DWOVZXUTLLQGCA-BDAKNGLRSA-N 0 0 201.266 0.443 10 0 BCAERN CC(C)N(CC(=O)[O-])C(=O)[C@H]1CCC[NH2+][C@H]1C ZINC000384456263 487716982 /nfs/dbraw/zinc/71/69/82/487716982.db2.gz JGCLTIQHVCTRQM-UWVGGRQHSA-N 0 0 242.319 0.696 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384508639 487720881 /nfs/dbraw/zinc/72/08/81/487720881.db2.gz ZATHLGQDVCBYAA-GUBZILKMSA-N 0 0 242.319 0.600 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+][C@H]1C)C(=O)[O-] ZINC000384508637 487720908 /nfs/dbraw/zinc/72/09/08/487720908.db2.gz ZATHLGQDVCBYAA-AEJSXWLSSA-N 0 0 242.319 0.600 10 0 BCAERN CCOC1CCN(C(=O)[C@@H]2COCCN2)CC1 ZINC000088371562 487722868 /nfs/dbraw/zinc/72/28/68/487722868.db2.gz FHWPOMLGYWFUDI-NSHDSACASA-N 0 0 242.319 0.002 10 0 BCAERN O=C(NC[C@H]1Cc2ccccc21)[C@@H]1COCCN1 ZINC000088370002 487722802 /nfs/dbraw/zinc/72/28/02/487722802.db2.gz OKJOXAVEDJZKGA-YPMHNXCESA-N 0 0 246.310 0.431 10 0 BCAERN Cc1cnc([C@@H](C)NC(=O)c2cnc(N)cn2)o1 ZINC000228791263 487725983 /nfs/dbraw/zinc/72/59/83/487725983.db2.gz XEVXZFDGFOXSTI-SSDOTTSWSA-N 0 0 247.258 0.846 10 0 BCAERN CCCC[C@@H](NC(=O)CC(C)(C)[NH3+])C(=O)[O-] ZINC000082772200 487730361 /nfs/dbraw/zinc/73/03/61/487730361.db2.gz SBZBAFBRPDAQKL-MRVPVSSYSA-N 0 0 230.308 0.873 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000250390337 487730516 /nfs/dbraw/zinc/73/05/16/487730516.db2.gz PHFMHZIZERIRKM-WRWGMCAJSA-N 0 0 238.331 0.479 10 0 BCAERN CCOCCCC(=O)NCC1CC(O)C1 ZINC000087436602 487732483 /nfs/dbraw/zinc/73/24/83/487732483.db2.gz MQPYROYBPFQCMY-UHFFFAOYSA-N 0 0 215.293 0.690 10 0 BCAERN Cc1cncc(NC(=O)[C@@H]2COCCN2)c1 ZINC000226400105 487734702 /nfs/dbraw/zinc/73/47/02/487734702.db2.gz AXJHRASDNRLCAY-JTQLQIEISA-N 0 0 221.260 0.317 10 0 BCAERN NC(=O)CCCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250660993 487738395 /nfs/dbraw/zinc/73/83/95/487738395.db2.gz QASIOOLGURUXGV-AYMMMOKOSA-N 0 0 210.277 0.414 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCNC(=O)CC1 ZINC000250876233 487742979 /nfs/dbraw/zinc/74/29/79/487742979.db2.gz UERAPJWBHHSFQA-ILWJIGKKSA-N 0 0 222.288 0.381 10 0 BCAERN CC(C)(NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000251026960 487746629 /nfs/dbraw/zinc/74/66/29/487746629.db2.gz GRYQAGYHBZIGJU-RNLVFQAGSA-N 0 0 210.277 0.413 10 0 BCAERN c1cncc(-c2noc([C@H]3COCCN3)n2)c1 ZINC000083075117 487803831 /nfs/dbraw/zinc/80/38/31/487803831.db2.gz JUPVKYVTFHGYIS-SECBINFHSA-N 0 0 232.243 0.793 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@H]2COCCN2)[C@H](C)C1 ZINC000252119146 487816494 /nfs/dbraw/zinc/81/64/94/487816494.db2.gz JANXZSZQTNYFPW-GMTAPVOTSA-N 0 0 226.320 0.622 10 0 BCAERN CC(C)[C@H](NC(=O)[C@@H]1CCC[C@H]1C[NH3+])C(=O)[O-] ZINC000089459080 487821498 /nfs/dbraw/zinc/82/14/98/487821498.db2.gz PGTXMOKSSATQJC-AEJSXWLSSA-N 0 0 242.319 0.587 10 0 BCAERN C[NH2+][C@H](C)CNC(=O)c1ccc(F)cc1[O-] ZINC000234434788 487827153 /nfs/dbraw/zinc/82/71/53/487827153.db2.gz DXYIZDWZJNWYCB-SSDOTTSWSA-N 0 0 226.251 0.869 10 0 BCAERN COc1ccc(F)cc1CN[C@@H]1CCNC1=O ZINC000681656812 487832242 /nfs/dbraw/zinc/83/22/42/487832242.db2.gz MIWIJRZTSYLGEW-SNVBAGLBSA-N 0 0 238.262 0.812 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCS[C@@H]2C)CCOC1 ZINC000401792612 487832817 /nfs/dbraw/zinc/83/28/17/487832817.db2.gz IVAQVCFTUDTHPH-FXPVBKGRSA-N 0 0 245.344 0.802 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CCS[C@H]2C)CCOC1 ZINC000401792617 487832927 /nfs/dbraw/zinc/83/29/27/487832927.db2.gz IVAQVCFTUDTHPH-IQJOONFLSA-N 0 0 245.344 0.802 10 0 BCAERN COC[C@@H](C)C(=O)OC[C@H]1COC(C)(C)O1 ZINC000176187153 631649572 /nfs/dbraw/zinc/64/95/72/631649572.db2.gz JCVKMRHQDMCORY-BDAKNGLRSA-N 0 0 232.276 0.964 10 0 BCAERN Cc1nnccc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000677082377 487861246 /nfs/dbraw/zinc/86/12/46/487861246.db2.gz AENFHCYDFOJPJB-UWVGGRQHSA-N 0 0 235.287 0.818 10 0 BCAERN Cc1cc(C)cc(CNC(=O)[C@H](N)CC(N)=O)c1 ZINC000083380955 487909887 /nfs/dbraw/zinc/90/98/87/487909887.db2.gz QIJUYPKNJGOGHK-LLVKDONJSA-N 0 0 249.314 0.122 10 0 BCAERN Nc1ccc(CC(=O)NCC[C@@H]2CCCO2)nc1 ZINC000229610791 487930709 /nfs/dbraw/zinc/93/07/09/487930709.db2.gz MAGWKDDDGCKIJJ-LBPRGKRZSA-N 0 0 249.314 0.892 10 0 BCAERN C[C@@H](C1CC1)N(C)C(=O)[C@@H]1COCCN1 ZINC000083872575 487955444 /nfs/dbraw/zinc/95/54/44/487955444.db2.gz NJUUOWILOKBVMO-WPRPVWTQSA-N 0 0 212.293 0.232 10 0 BCAERN CC1(C)CCCN(C(=O)[C@@H]2COCCN2)C1 ZINC000083873860 487955808 /nfs/dbraw/zinc/95/58/08/487955808.db2.gz DBOARRKXHYLCGI-JTQLQIEISA-N 0 0 226.320 0.623 10 0 BCAERN CNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C ZINC000038977409 322888421 /nfs/dbraw/zinc/88/84/21/322888421.db2.gz VJOZKSBEGGZDJE-YUMQZZPRSA-N 0 0 244.291 0.103 10 0 BCAERN CN(CCc1ccccn1)C(=O)[C@H]1CNC(=O)C1 ZINC000110361955 322981275 /nfs/dbraw/zinc/98/12/75/322981275.db2.gz QPWFPDYUEBQVQZ-SNVBAGLBSA-N 0 0 247.298 0.219 10 0 BCAERN CC1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000097711948 322993801 /nfs/dbraw/zinc/99/38/01/322993801.db2.gz XGIFBPKXNSCVAT-QMMMGPOBSA-N 0 0 210.277 0.381 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1CC[C@H](C)O1 ZINC000126123531 323002793 /nfs/dbraw/zinc/00/27/93/323002793.db2.gz ZOMQNYKSFHXEGP-AATLWQCWSA-N 0 0 247.360 0.783 10 0 BCAERN CCc1nnc(CN2CCO[C@H](C)[C@@H]2C)n1C ZINC000178583181 323078247 /nfs/dbraw/zinc/07/82/47/323078247.db2.gz OMRPDHVRSAUBCK-VHSXEESVSA-N 0 0 238.335 0.987 10 0 BCAERN COC[C@H](O)CCNC(=O)C1CC(C)C1 ZINC000534293344 323116218 /nfs/dbraw/zinc/11/62/18/323116218.db2.gz DDWQQQBXAYAMNI-UDNWOFFPSA-N 0 0 215.293 0.546 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCCCC1 ZINC000110340833 323116497 /nfs/dbraw/zinc/11/64/97/323116497.db2.gz VPUKLYVOTQJHSW-VIFPVBQESA-N 0 0 210.277 0.525 10 0 BCAERN Cc1ccccc1CCNC(=O)[C@H]1CNC(=O)C1 ZINC000110345929 323116730 /nfs/dbraw/zinc/11/67/30/323116730.db2.gz OHASUQOWBYNEII-GFCCVEGCSA-N 0 0 246.310 0.790 10 0 BCAERN O=C(NCc1cccc(F)c1)[C@H]1CNC(=O)C1 ZINC000110350363 323116806 /nfs/dbraw/zinc/11/68/06/323116806.db2.gz ZZOJANIQNJVCRA-SECBINFHSA-N 0 0 236.246 0.578 10 0 BCAERN O=C(NCc1cccc(F)c1)[C@@H]1CNC(=O)C1 ZINC000110350367 323116888 /nfs/dbraw/zinc/11/68/88/323116888.db2.gz ZZOJANIQNJVCRA-VIFPVBQESA-N 0 0 236.246 0.578 10 0 BCAERN C[C@@H](c1ccncc1)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110356622 323117055 /nfs/dbraw/zinc/11/70/55/323117055.db2.gz RLVXZNRVZJQRNH-ONGXEEELSA-N 0 0 247.298 0.737 10 0 BCAERN COCc1ccccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110353758 323117056 /nfs/dbraw/zinc/11/70/56/323117056.db2.gz PYASMWBKJQZZIE-SNVBAGLBSA-N 0 0 248.282 0.908 10 0 BCAERN CN(CCc1ccccn1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361962 323117632 /nfs/dbraw/zinc/11/76/32/323117632.db2.gz QPWFPDYUEBQVQZ-JTQLQIEISA-N 0 0 247.298 0.219 10 0 BCAERN CN(Cc1cccnc1)C(=O)[C@H]1CNC(=O)C1 ZINC000110367062 323117702 /nfs/dbraw/zinc/11/77/02/323117702.db2.gz LGZLJLFTNWRYHK-SNVBAGLBSA-N 0 0 233.271 0.176 10 0 BCAERN O=C(N[C@H]1COc2ccccc21)c1cn[nH]n1 ZINC000110448247 323118482 /nfs/dbraw/zinc/11/84/82/323118482.db2.gz CYIBPACAEBPGQI-VIFPVBQESA-N 0 0 230.227 0.668 10 0 BCAERN Cc1ncc(C(=O)NCC2CC(O)C2)s1 ZINC000235939812 323165999 /nfs/dbraw/zinc/16/59/99/323165999.db2.gz MDMDXCLTDYIGRS-UHFFFAOYSA-N 0 0 226.301 0.952 10 0 BCAERN CN(C(=O)[C@@H]1CNC(=O)C1)C(C1CC1)C1CC1 ZINC000050399580 323170044 /nfs/dbraw/zinc/17/00/44/323170044.db2.gz PLURUIDXMOUVTC-JTQLQIEISA-N 0 0 236.315 0.770 10 0 BCAERN CCCC(C)(C)NC(=O)[C@@H]1CNC(=O)C1 ZINC000050497066 323170597 /nfs/dbraw/zinc/17/05/97/323170597.db2.gz HVPJXEHWTKVPQM-QMMMGPOBSA-N 0 0 212.293 0.817 10 0 BCAERN CC(C)[C@@H](C)NC(=O)CCCCNC(N)=O ZINC000052835047 323195596 /nfs/dbraw/zinc/19/55/96/323195596.db2.gz HLWCXZODFYGHGP-SECBINFHSA-N 0 0 229.324 0.986 10 0 BCAERN CCS(=O)(=O)CC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000053023514 323196251 /nfs/dbraw/zinc/19/62/51/323196251.db2.gz ZECBEWUJNCGPAV-DTWKUNHWSA-N 0 0 249.332 0.105 10 0 BCAERN CC1CC(C(=O)N2C[C@H](CO)OC[C@@H]2C)C1 ZINC000536648350 323199664 /nfs/dbraw/zinc/19/96/64/323199664.db2.gz WCBHXJMSSWPLJI-QONHTCSSSA-N 0 0 227.304 0.641 10 0 BCAERN Cc1ccccc1NC(=O)[C@@H](C)NC(N)=O ZINC000041779506 323214984 /nfs/dbraw/zinc/21/49/84/323214984.db2.gz VDZRESRQVQTUHK-MRVPVSSYSA-N 0 0 221.260 0.990 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(CCO)C2CCC2)O1 ZINC000222110629 323374811 /nfs/dbraw/zinc/37/48/11/323374811.db2.gz AWGSZJNIIUVOBH-KOLCDFICSA-N 0 0 227.304 0.927 10 0 BCAERN CC(C)(C)n1nnc(CNCC2CC(O)C2)n1 ZINC000527818706 323686448 /nfs/dbraw/zinc/68/64/48/323686448.db2.gz HUHCFULEEORRNW-UHFFFAOYSA-N 0 0 239.323 0.289 10 0 BCAERN O=Cc1ccc(-c2nc3n(n2)CCNC3)s1 ZINC000536954676 323963275 /nfs/dbraw/zinc/96/32/75/323963275.db2.gz OWNWUANURJIUBK-UHFFFAOYSA-N 0 0 234.284 0.922 10 0 BCAERN COC[C@@H](ON)C(=O)OCc1ccccc1 ZINC000536959432 323971047 /nfs/dbraw/zinc/97/10/47/323971047.db2.gz JBELOMJGEUAGFK-SNVBAGLBSA-N 0 0 225.244 0.635 10 0 BCAERN O=S1(=O)CC[C@]2(c3ccccn3)O[C@@H]2C1 ZINC000536959372 323971051 /nfs/dbraw/zinc/97/10/51/323971051.db2.gz JPTAOSHAPUTMQZ-NXEZZACHSA-N 0 0 225.269 0.494 10 0 BCAERN O=C(NC[C@@H]1CCCS1)[C@H]1CNC(=O)C1 ZINC000122368265 324041973 /nfs/dbraw/zinc/04/19/73/324041973.db2.gz BBJKIVJNVIDCIS-SFYZADRCSA-N 0 0 228.317 0.134 10 0 BCAERN O=C(NC[C@H]1CCCS1)[C@@H]1CNC(=O)C1 ZINC000122368435 324041980 /nfs/dbraw/zinc/04/19/80/324041980.db2.gz BBJKIVJNVIDCIS-JGVFFNPUSA-N 0 0 228.317 0.134 10 0 BCAERN CC(C)NC(=O)CNC(=O)N[C@H](C)C(C)C ZINC000060955992 324053457 /nfs/dbraw/zinc/05/34/57/324053457.db2.gz HMVOXMQQDGDMQP-SECBINFHSA-N 0 0 229.324 0.855 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1C(=O)N[C@@H]1CCNC1=O ZINC000529516706 324321226 /nfs/dbraw/zinc/32/12/26/324321226.db2.gz ILBGSHFFRKIEOD-SRQGCSHVSA-N 0 0 240.303 0.051 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1C[C@H]2C[C@H]2C1 ZINC000530087148 324464882 /nfs/dbraw/zinc/46/48/82/324464882.db2.gz JPGVEENEULZHNT-QFOASBJISA-N 0 0 209.289 0.920 10 0 BCAERN CO[C@@H](C(=O)NCC1CC(O)C1)C1CC1 ZINC000530089187 324466654 /nfs/dbraw/zinc/46/66/54/324466654.db2.gz FPFSETCXGCBEPR-YXGXMSFMSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2cnn(C)c2)O1 ZINC000130281418 325034388 /nfs/dbraw/zinc/03/43/88/325034388.db2.gz LVROELBEXRMVSJ-MWLCHTKSSA-N 0 0 237.303 0.946 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)Nc2cnn(C)c2)O1 ZINC000130305493 325037049 /nfs/dbraw/zinc/03/70/49/325037049.db2.gz NAWYALYOOIKQHH-CBAPKCEASA-N 0 0 209.249 0.926 10 0 BCAERN COC[C@@H](O)CCNC(=O)N[C@@H](C)C(C)C ZINC000130876061 325098532 /nfs/dbraw/zinc/09/85/32/325098532.db2.gz GPRAGJYQPNHVLH-UWVGGRQHSA-N 0 0 232.324 0.728 10 0 BCAERN O=C(NCC1CC(O)C1)c1cnn2ccccc12 ZINC000231910410 325109049 /nfs/dbraw/zinc/10/90/49/325109049.db2.gz VLPFWXBUHIUDJE-UHFFFAOYSA-N 0 0 245.282 0.835 10 0 BCAERN COc1cc(OC)nc(NCC2CC(O)C2)n1 ZINC000135005884 325388139 /nfs/dbraw/zinc/38/81/39/325388139.db2.gz SUQZCOIAOKGLNV-UHFFFAOYSA-N 0 0 239.275 0.677 10 0 BCAERN C[C@@H]1C[C@@H](NC(=O)[C@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000245604615 325517333 /nfs/dbraw/zinc/51/73/33/325517333.db2.gz NBRNHKOFYQXUSN-UTINFBMNSA-N 0 0 240.303 0.195 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCN(C)C(=O)[C@H]2C)O1 ZINC000249465660 325650765 /nfs/dbraw/zinc/65/07/65/325650765.db2.gz QHBVXXRSVWOLLG-OPRDCNLKSA-N 0 0 240.303 0.243 10 0 BCAERN Cc1cc(C)n(CC(=O)NCC2CC(O)C2)n1 ZINC000091524768 325687210 /nfs/dbraw/zinc/68/72/10/325687210.db2.gz DATROSDVYIRHIA-UHFFFAOYSA-N 0 0 237.303 0.387 10 0 BCAERN CCNC(=O)[C@@H]1CCC[C@@H]1C(=O)NCC ZINC000154042426 326126737 /nfs/dbraw/zinc/12/67/37/326126737.db2.gz XNGCQTLICXKRSY-DTORHVGOSA-N 0 0 212.293 0.675 10 0 BCAERN COC(=O)C[C@@H]1CN(C(=O)OC(C)C)CCO1 ZINC000157043705 326253993 /nfs/dbraw/zinc/25/39/93/326253993.db2.gz BNOXJRROAQLBHZ-SECBINFHSA-N 0 0 245.275 0.795 10 0 BCAERN CSC[C@@H]1CCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000157249090 326263924 /nfs/dbraw/zinc/26/39/24/326263924.db2.gz KYEQOOVOLSGKFH-IUCAKERBSA-N 0 0 242.344 0.477 10 0 BCAERN O=C(Cc1ccccc1O)NCC1CC(O)C1 ZINC000157288421 326265774 /nfs/dbraw/zinc/26/57/74/326265774.db2.gz NBBBWPVMKZWIQN-UHFFFAOYSA-N 0 0 235.283 0.822 10 0 BCAERN O=C(N[C@H]1CC=CCC1)[C@@H]1COCCN1 ZINC000084067260 487992203 /nfs/dbraw/zinc/99/22/03/487992203.db2.gz CCZSPIQEEWTBJO-UWVGGRQHSA-N 0 0 210.277 0.200 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)[C@H]1CCCO1 ZINC000677300406 488010559 /nfs/dbraw/zinc/01/05/59/488010559.db2.gz CLYZSHWXCDZEPA-LPEHRKFASA-N 0 0 213.277 0.585 10 0 BCAERN OC[C@H]1COCCN1Cc1cncs1 ZINC000159260011 488016642 /nfs/dbraw/zinc/01/66/42/488016642.db2.gz SLTRWIIZLQXPDA-QMMMGPOBSA-N 0 0 214.290 0.336 10 0 BCAERN Cc1nc(CN2CCOC[C@@H]2CO)oc1C ZINC000159272802 488017809 /nfs/dbraw/zinc/01/78/09/488017809.db2.gz BZRRJIAQAXCAOO-JTQLQIEISA-N 0 0 226.276 0.485 10 0 BCAERN OC[C@H]1COCCN1Cc1ccncc1 ZINC000159277031 488019295 /nfs/dbraw/zinc/01/92/95/488019295.db2.gz BULVAGVUXLJAKQ-NSHDSACASA-N 0 0 208.261 0.275 10 0 BCAERN C/N=c1/cc(C(=O)OC)sc(OC)n1 ZINC000584658578 488020669 /nfs/dbraw/zinc/02/06/69/488020669.db2.gz HKKIAZOTOAIBCT-TWGQIWQCSA-N 0 0 214.246 0.469 10 0 BCAERN C[C@H]1COCCN1C(=O)[C@@H]1CCc2c[nH]nc2C1 ZINC000079504674 488068477 /nfs/dbraw/zinc/06/84/77/488068477.db2.gz SOZDEGWHITVBIO-VHSXEESVSA-N 0 0 249.314 0.762 10 0 BCAERN COc1cc(NC(=O)[C@@H]2COCCN2)ccn1 ZINC000310523900 488069850 /nfs/dbraw/zinc/06/98/50/488069850.db2.gz VTANXCCRODMRAU-VIFPVBQESA-N 0 0 237.259 0.017 10 0 BCAERN O=C(CCCCO)NCC[C@@H]1CCCO1 ZINC000092174608 488085613 /nfs/dbraw/zinc/08/56/13/488085613.db2.gz NCJAMRVIPRSRGK-JTQLQIEISA-N 0 0 215.293 0.834 10 0 BCAERN CC(C)C[C@@H](NC(=O)C[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136414780 488102210 /nfs/dbraw/zinc/10/22/10/488102210.db2.gz BJVGWDXIQSEVRC-NXEZZACHSA-N 0 0 244.335 0.975 10 0 BCAERN CCCc1noc(CN2CCOC[C@@H]2CO)n1 ZINC000168898019 487550997 /nfs/dbraw/zinc/55/09/97/487550997.db2.gz SGZVNQHWARADHN-VIFPVBQESA-N 0 0 241.291 0.215 10 0 BCAERN Cn1ccc(C(=O)N[C@@H]2CCC[C@H](O)C2)n1 ZINC000673909925 487476970 /nfs/dbraw/zinc/47/69/70/487476970.db2.gz WOBRIGHXZTWLIA-BDAKNGLRSA-N 0 0 223.276 0.453 10 0 BCAERN C[C@H](C[N@H+](C)C[C@@H]1CCCN1C)C(=O)[O-] ZINC000086188992 487489452 /nfs/dbraw/zinc/48/94/52/487489452.db2.gz YEGNVYDRVVPLKP-ZJUUUORDSA-N 0 0 214.309 0.733 10 0 BCAERN O=S1(=O)CCN(C[C@@H]2CCC[C@@H](O)C2)CC1 ZINC000227726652 487494651 /nfs/dbraw/zinc/49/46/51/487494651.db2.gz KZLHKNFRUHFQAI-GHMZBOCLSA-N 0 0 247.360 0.268 10 0 BCAERN C[C@@H]1CC[C@@H](CN2CCOC[C@@H]2CO)O1 ZINC000232031536 487499431 /nfs/dbraw/zinc/49/94/31/487499431.db2.gz XOJVHMZXMGPFHH-VWYCJHECSA-N 0 0 215.293 0.247 10 0 BCAERN CC(C)C[C@H](C[NH3+])NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000381500845 487510342 /nfs/dbraw/zinc/51/03/42/487510342.db2.gz OVKMPNCJUKQOHY-IWSPIJDZSA-N 0 0 228.292 0.197 10 0 BCAERN CC[C@@H]([NH3+])C(=O)NC[C@@H](O)C(C)(C)C ZINC000152885205 487515440 /nfs/dbraw/zinc/51/54/40/487515440.db2.gz WPUYJXXLPYVMNX-HTQZYQBOSA-N 0 0 202.298 0.247 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CC[C@@H](C2CC2)[NH2+]1 ZINC000407359281 487524287 /nfs/dbraw/zinc/52/42/87/487524287.db2.gz PNEUVHWMGQILLA-FKTZTGRPSA-N 0 0 240.303 0.449 10 0 BCAERN Nc1ccc(CC(=O)N[C@H]2CCC[C@H](O)C2)nc1 ZINC000229603578 487930625 /nfs/dbraw/zinc/93/06/25/487930625.db2.gz QTIPSROVILJJTJ-RYUDHWBXSA-N 0 0 249.314 0.626 10 0 BCAERN CO[C@@H](C)C[N@@H+]1CCC[C@@]1(C)C(=O)[O-] ZINC000167305253 488154702 /nfs/dbraw/zinc/15/47/02/488154702.db2.gz JGFYNCWAVAHWHD-WPRPVWTQSA-N 0 0 201.266 0.960 10 0 BCAERN O=C([C@@H]1COCCN1)N1CCCC(F)(F)C1 ZINC000259307106 488164601 /nfs/dbraw/zinc/16/46/01/488164601.db2.gz CVGQBAUBRKVJDU-QMMMGPOBSA-N 0 0 234.246 0.233 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])C[C@H]1C[NH3+] ZINC000379965266 488165281 /nfs/dbraw/zinc/16/52/81/488165281.db2.gz FOVMPMSQZGTGCB-ZYUZMQFOSA-N 0 0 240.303 0.150 10 0 BCAERN C[C@@H]1C[N@H+](C[C@@H]2CCC[C@H](O)C2)C[C@@H](CO)O1 ZINC000380185624 488177244 /nfs/dbraw/zinc/17/72/44/488177244.db2.gz PFGQQDMAJKJFFZ-NDBYEHHHSA-N 0 0 243.347 0.619 10 0 BCAERN O=C1NCC[C@H]1Nc1ncc(Cl)cn1 ZINC000606280930 488182086 /nfs/dbraw/zinc/18/20/86/488182086.db2.gz ORBDEDUDKWFEHD-ZCFIWIBFSA-N 0 0 212.640 0.430 10 0 BCAERN Nc1cccnc1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000231314727 488197010 /nfs/dbraw/zinc/19/70/10/488197010.db2.gz QYIIWZFIFWIICU-KOLCDFICSA-N 0 0 249.314 0.945 10 0 BCAERN CN(Cc1c[nH]cn1)C[C@@H]1CN(C)CCO1 ZINC000684616491 488332466 /nfs/dbraw/zinc/33/24/66/488332466.db2.gz AUCKZVCIPFFWIM-NSHDSACASA-N 0 0 224.308 0.172 10 0 BCAERN CN(Cc1c[nH]cn1)C[C@H]1CN(C)CCO1 ZINC000684616485 488332664 /nfs/dbraw/zinc/33/26/64/488332664.db2.gz AUCKZVCIPFFWIM-LLVKDONJSA-N 0 0 224.308 0.172 10 0 BCAERN CN(Cc1cn(C)nn1)[C@H]1CCC[C@H]1O ZINC000352659916 490099628 /nfs/dbraw/zinc/09/96/28/490099628.db2.gz LPSHRTGNXNZTLH-VHSXEESVSA-N 0 0 210.281 0.160 10 0 BCAERN NSc1ccnc(N2CCOCC2)c1 ZINC000584646526 490183536 /nfs/dbraw/zinc/18/35/36/490183536.db2.gz WFPJNBZGKZYAER-UHFFFAOYSA-N 0 0 211.290 0.884 10 0 BCAERN CCC[C@H](NC(=O)[C@]1(C)CCC[NH2+]1)C(=O)[O-] ZINC000070619033 490226521 /nfs/dbraw/zinc/22/65/21/490226521.db2.gz ZNXHGJSKNBNUDM-KWQFWETISA-N 0 0 228.292 0.498 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)CCCCO ZINC000134596725 490263082 /nfs/dbraw/zinc/26/30/82/490263082.db2.gz DWOVZXUTLLQGCA-DTWKUNHWSA-N 0 0 201.266 0.443 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(Cc2csnn2)C1 ZINC000306890406 490293029 /nfs/dbraw/zinc/29/30/29/490293029.db2.gz VDYGKOMFWJGKPQ-VXNVDRBHSA-N 0 0 213.306 0.741 10 0 BCAERN C[C@H]1C[C@H](O)CN(Cc2csnn2)C1 ZINC000306890404 490293504 /nfs/dbraw/zinc/29/35/04/490293504.db2.gz VDYGKOMFWJGKPQ-CBAPKCEASA-N 0 0 213.306 0.741 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](O)CC[C@H]1C ZINC000399235226 491123334 /nfs/dbraw/zinc/12/33/34/491123334.db2.gz KSLMLZAZJZDYDE-DBIOUOCHSA-N 0 0 227.304 0.783 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cc[nH]c(=O)c1 ZINC000230177873 491127949 /nfs/dbraw/zinc/12/79/49/491127949.db2.gz VFPLYIGGNFVZEL-ZJUUUORDSA-N 0 0 236.271 0.408 10 0 BCAERN Cn1ccc(C(=O)N[C@@H]2CCCC[C@@H]2CO)n1 ZINC000230181680 491127963 /nfs/dbraw/zinc/12/79/63/491127963.db2.gz YWOQYVHLBYXTLF-NXEZZACHSA-N 0 0 237.303 0.701 10 0 BCAERN Cc1cnc([C@H](C)NC(=O)c2cnn(C)c2N)o1 ZINC000230724841 491130572 /nfs/dbraw/zinc/13/05/72/491130572.db2.gz CARFXIGVWFJCIE-ZETCQYMHSA-N 0 0 249.274 0.790 10 0 BCAERN COC(C)(C)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000223645630 491137896 /nfs/dbraw/zinc/13/78/96/491137896.db2.gz DGTCFRWDICEOCS-DTWKUNHWSA-N 0 0 215.293 0.831 10 0 BCAERN COC[C@@H](C)C(=O)Nc1ccc(C(N)=O)nc1 ZINC000133373443 491152983 /nfs/dbraw/zinc/15/29/83/491152983.db2.gz ZQTZCPNURUNBCP-SSDOTTSWSA-N 0 0 237.259 0.402 10 0 BCAERN O=C([O-])C[C@@H]1CN(Cc2ccccc2)CC[NH2+]1 ZINC000083334244 491161150 /nfs/dbraw/zinc/16/11/50/491161150.db2.gz ZXKMTLLOAKDXCD-GFCCVEGCSA-N 0 0 234.299 0.935 10 0 BCAERN COCC(=O)c1nc(C)c(CO)s1 ZINC000757122917 582497695 /nfs/dbraw/zinc/49/76/95/582497695.db2.gz GLKGRJGEQCYBSZ-UHFFFAOYSA-N 0 0 201.247 0.773 10 0 BCAERN CC1(C)CNC2(COC2)O[C@]12CCOC2 ZINC000757145967 582528896 /nfs/dbraw/zinc/52/88/96/582528896.db2.gz PROBLGJMDJEHPS-JTQLQIEISA-N 0 0 213.277 0.518 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC[C@@H](C(F)F)O2 ZINC000757146303 582529927 /nfs/dbraw/zinc/52/99/27/582529927.db2.gz QUVMHESDGHYFMT-POYBYMJQSA-N 0 0 241.259 0.145 10 0 BCAERN Cc1cc(N2CC[C@H]2C(N)=O)nc(Cl)n1 ZINC000757146899 582530576 /nfs/dbraw/zinc/53/05/76/582530576.db2.gz RWWCBWSKTXKBNS-LURJTMIESA-N 0 0 226.667 0.502 10 0 BCAERN CC1(C)CN[C@@]2(CCS(=O)(=O)C2)OC1(C)C ZINC000757148796 582532582 /nfs/dbraw/zinc/53/25/82/582532582.db2.gz VJLZYEJEAUZVMV-NSHDSACASA-N 0 0 247.360 0.926 10 0 BCAERN Cc1cc(N2CC[C@H]2C(N)=O)ccc1N ZINC000757150257 582534241 /nfs/dbraw/zinc/53/42/41/582534241.db2.gz VVLVVKKXETWZLI-JTQLQIEISA-N 0 0 205.261 0.641 10 0 BCAERN C1OCC12CCO[C@]1(CCCSC1)N2 ZINC000757153457 582538142 /nfs/dbraw/zinc/53/81/42/582538142.db2.gz WRDVCCIBGNZLKA-JTQLQIEISA-N 0 0 215.318 0.989 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]CC12CCSCC2 ZINC000757184852 582554244 /nfs/dbraw/zinc/55/42/44/582554244.db2.gz MLCLEMUATFNADG-ZETCQYMHSA-N 0 0 201.291 0.804 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000401894555 534112024 /nfs/dbraw/zinc/11/20/24/534112024.db2.gz JBSVRXQTDVXWDM-ZNSHCXBVSA-N 0 0 227.304 0.641 10 0 BCAERN O=C1C[C@H]([C@@H](O)C2CCCCC2)C(=O)N1 ZINC000100137186 518202489 /nfs/dbraw/zinc/20/24/89/518202489.db2.gz ZFCJRCNLPHJECT-SCZZXKLOSA-N 0 0 211.261 0.590 10 0 BCAERN CC(C)(C(=O)N[C@@H]1CCCNC1=O)C1CC1 ZINC000334271692 534362149 /nfs/dbraw/zinc/36/21/49/534362149.db2.gz HPJQMXWMVVIDSF-SECBINFHSA-N 0 0 224.304 0.817 10 0 BCAERN CNC(=O)N1CCN(c2ccccc2N)CC1 ZINC000020265657 536319010 /nfs/dbraw/zinc/31/90/10/536319010.db2.gz DPFUBDQMBCZKDR-UHFFFAOYSA-N 0 0 234.303 0.730 10 0 BCAERN NC(=O)[C@@H](O)C1(COCc2ccccc2)CC1 ZINC000504333676 534418430 /nfs/dbraw/zinc/41/84/30/534418430.db2.gz NIBCIENRWVCRBA-LLVKDONJSA-N 0 0 235.283 0.830 10 0 BCAERN CCOC(=O)C1=C(C)NC(=O)NC1(C)C ZINC000011804115 520491563 /nfs/dbraw/zinc/49/15/63/520491563.db2.gz LJCMLTYNJLXGBI-UHFFFAOYSA-N 0 0 212.249 0.915 10 0 BCAERN CCCCNS(=O)(=O)c1ccc[nH]c1=O ZINC000229007102 520693542 /nfs/dbraw/zinc/69/35/42/520693542.db2.gz FNWSVOFEIJLMCF-UHFFFAOYSA-N 0 0 230.289 0.453 10 0 BCAERN CCCc1noc(NCCN2CCOCC2)n1 ZINC000057353967 521592880 /nfs/dbraw/zinc/59/28/80/521592880.db2.gz LEHWSNXFBDQYRV-UHFFFAOYSA-N 0 0 240.307 0.766 10 0 BCAERN CCCn1cc(C(=O)[O-])c(=O)c2c1C[NH2+]C2 ZINC000072221114 521650186 /nfs/dbraw/zinc/65/01/86/521650186.db2.gz CDQYTJDJYXYBPT-UHFFFAOYSA-N 0 0 222.244 0.560 10 0 BCAERN CNc1cccc(S(=O)(=O)N(C)CCO)c1 ZINC000072206347 522654842 /nfs/dbraw/zinc/65/48/42/522654842.db2.gz BTUBPLHOAOWUTB-UHFFFAOYSA-N 0 0 244.316 0.341 10 0 BCAERN CC(=O)N[C@H]1CCCN(Cc2noc(C)n2)C1 ZINC000076709312 534662447 /nfs/dbraw/zinc/66/24/47/534662447.db2.gz DZFVJGXQCDVPDV-JTQLQIEISA-N 0 0 238.291 0.479 10 0 BCAERN COC(=O)[C@@H]1CCc2nnc(C(F)(F)F)n21 ZINC000057354417 523732022 /nfs/dbraw/zinc/73/20/22/523732022.db2.gz JJOTURIUHUXHOW-BYPYZUCNSA-N 0 0 235.165 0.957 10 0 BCAERN CCc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229013680 523966181 /nfs/dbraw/zinc/96/61/81/523966181.db2.gz AAIAEYCZIBCRQB-VHSXEESVSA-N 0 0 244.254 0.830 10 0 BCAERN C[NH2+][C@@](C)(CCCn1cccn1)C(=O)[O-] ZINC000045435058 582878756 /nfs/dbraw/zinc/87/87/56/582878756.db2.gz SQYSSAZFNPTZMO-JTQLQIEISA-N 0 0 211.265 0.726 10 0 BCAERN CN[C@@](C)(CCn1cccn1)C(=O)OC ZINC000045435208 582878909 /nfs/dbraw/zinc/87/89/09/582878909.db2.gz DLPGOUZFPQPYQO-JTQLQIEISA-N 0 0 211.265 0.424 10 0 BCAERN C[C@]([NH3+])(CCCCn1cccn1)C(=O)[O-] ZINC000045435003 582878926 /nfs/dbraw/zinc/87/89/26/582878926.db2.gz DPLVIODXUQJNJD-JTQLQIEISA-N 0 0 211.265 0.855 10 0 BCAERN C[C@@](Cn1ccnc1)([NH2+]C1CC1)C(=O)[O-] ZINC000045432432 582878980 /nfs/dbraw/zinc/87/89/80/582878980.db2.gz BRTMFSKIRLMJCF-JTQLQIEISA-N 0 0 209.249 0.478 10 0 BCAERN CCC[NH2+][C@@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436760 582879101 /nfs/dbraw/zinc/87/91/01/582879101.db2.gz MKKFQDQXGBTQNI-QMMMGPOBSA-N 0 0 231.683 0.989 10 0 BCAERN Cc1cc(C)n(CC[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000045433452 582879133 /nfs/dbraw/zinc/87/91/33/582879133.db2.gz CDQNPQUMKRTLPR-SNVBAGLBSA-N 0 0 211.265 0.692 10 0 BCAERN CC[NH2+][C@@](C)(Cn1ccnc1C)C(=O)[O-] ZINC000045433192 582879215 /nfs/dbraw/zinc/87/92/15/582879215.db2.gz BIGDZHPCOQSWTF-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN CC[NH2+][C@](C)(CCn1cccn1)C(=O)[O-] ZINC000045435167 582879257 /nfs/dbraw/zinc/87/92/57/582879257.db2.gz HYHKRVIOMDKMCR-SNVBAGLBSA-N 0 0 211.265 0.726 10 0 BCAERN CN[C@H](Cn1nc(C)cc1C)C(=O)OC ZINC000045433551 582879260 /nfs/dbraw/zinc/87/92/60/582879260.db2.gz QMDFTVYPUZGCCL-SECBINFHSA-N 0 0 211.265 0.261 10 0 BCAERN C[C@](Cn1cccn1)([NH2+]C1CC1)C(=O)[O-] ZINC000045435321 582879292 /nfs/dbraw/zinc/87/92/92/582879292.db2.gz GSNPHUPPUHIEDG-SNVBAGLBSA-N 0 0 209.249 0.478 10 0 BCAERN CC[NH2+][C@](C)(Cn1ccnc1C)C(=O)[O-] ZINC000045433195 582879446 /nfs/dbraw/zinc/87/94/46/582879446.db2.gz BIGDZHPCOQSWTF-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN C[NH2+][C@@](C)(Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433921 582879545 /nfs/dbraw/zinc/87/95/45/582879545.db2.gz CLHNJOQNCGMGGT-JTQLQIEISA-N 0 0 211.265 0.563 10 0 BCAERN Cc1cnn(C[C@H]([NH2+]C(C)C)C(=O)[O-])c1 ZINC000045436241 582879546 /nfs/dbraw/zinc/87/95/46/582879546.db2.gz QMRQWRCGFIRBSG-VIFPVBQESA-N 0 0 211.265 0.643 10 0 BCAERN CC[NH2+][C@@](C)(Cn1cc(C)cn1)C(=O)[O-] ZINC000045436520 582879568 /nfs/dbraw/zinc/87/95/68/582879568.db2.gz MIKJSIILCWVUTR-JTQLQIEISA-N 0 0 211.265 0.644 10 0 BCAERN C[NH2+][C@](C)(CCn1ccnc1C)C(=O)[O-] ZINC000045433049 582879583 /nfs/dbraw/zinc/87/95/83/582879583.db2.gz WIYGWIXTBHSQQM-SNVBAGLBSA-N 0 0 211.265 0.644 10 0 BCAERN CC(C)[NH2+][C@@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436764 582879587 /nfs/dbraw/zinc/87/95/87/582879587.db2.gz FPOKISIHNRKAIP-QMMMGPOBSA-N 0 0 231.683 0.988 10 0 BCAERN CCc1c(C)nn(C[C@@H]([NH3+])C(=O)[O-])c1C ZINC000045459124 582880391 /nfs/dbraw/zinc/88/03/91/582880391.db2.gz FYXIPFAAAWCBKH-SECBINFHSA-N 0 0 211.265 0.474 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@H]32)cc1C ZINC000229013365 524987133 /nfs/dbraw/zinc/98/71/33/524987133.db2.gz IRHCLRLZKUZPRK-UWVGGRQHSA-N 0 0 244.254 0.884 10 0 BCAERN Cc1cc(N2NN=C3C(=O)NC(=O)[C@H]32)ccc1F ZINC000229015077 525100115 /nfs/dbraw/zinc/10/01/15/525100115.db2.gz CKLCNAAMCVYFPC-IUCAKERBSA-N 0 0 248.217 0.715 10 0 BCAERN CC(C)O[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000335383073 534897985 /nfs/dbraw/zinc/89/79/85/534897985.db2.gz YZOGAJOQQFSXDY-VHSXEESVSA-N 0 0 240.303 0.148 10 0 BCAERN COc1cccc(N2NN=C3C(=O)NC(=O)[C@@H]32)c1 ZINC000229014020 526165367 /nfs/dbraw/zinc/16/53/67/526165367.db2.gz YNZQMPUPYSZZHF-DTWKUNHWSA-N 0 0 246.226 0.276 10 0 BCAERN CC1(C)C[C@H]1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000226228145 534917180 /nfs/dbraw/zinc/91/71/80/534917180.db2.gz DEEJHVSUPUXDDE-YUMQZZPRSA-N 0 0 210.277 0.285 10 0 BCAERN CN1CCO[C@@H](CNC(=O)c2ccccc2)C1 ZINC000074773184 536436153 /nfs/dbraw/zinc/43/61/53/536436153.db2.gz PSKZJNZSCNSYLO-LBPRGKRZSA-N 0 0 234.299 0.747 10 0 BCAERN c1nncn1-c1cccc(-n2cnnc2)c1 ZINC000334161955 526625555 /nfs/dbraw/zinc/62/55/55/526625555.db2.gz HVMMGTLUNJNHFE-UHFFFAOYSA-N 0 0 212.216 0.848 10 0 BCAERN NNc1nccn(-c2cccc(F)c2)c1=O ZINC000229014443 527288529 /nfs/dbraw/zinc/28/85/29/527288529.db2.gz MEHKFEKFTJTHGH-UHFFFAOYSA-N 0 0 220.207 0.657 10 0 BCAERN Cc1nc2nc(=S)n(C)c(=O)c-2c[nH]1 ZINC000073667075 527320165 /nfs/dbraw/zinc/32/01/65/527320165.db2.gz WJQMUWWDNYAIEY-UHFFFAOYSA-N 0 0 208.246 0.321 10 0 BCAERN O=c1[nH]ccn1-c1ccc2c(c1)OCO2 ZINC000229014276 527446046 /nfs/dbraw/zinc/44/60/46/527446046.db2.gz MTTBUZNMUGVFGE-UHFFFAOYSA-N 0 0 204.185 0.894 10 0 BCAERN O=c1[nH]nc2ccnc(N3CCCCC3)n21 ZINC000057330110 527447416 /nfs/dbraw/zinc/44/74/16/527447416.db2.gz YUKDQEJIHPTQAZ-UHFFFAOYSA-N 0 0 219.248 0.408 10 0 BCAERN Nc1ccc(N2CCOCC2=O)c(N)c1 ZINC000059549899 527490142 /nfs/dbraw/zinc/49/01/42/527490142.db2.gz ILLFBLRLPINBMA-UHFFFAOYSA-N 0 0 207.233 0.214 10 0 BCAERN CC(C)(C)C(=O)N1C[C@H]2CNC(=O)[C@H]2C1 ZINC000504210235 527581209 /nfs/dbraw/zinc/58/12/09/527581209.db2.gz ZMSACKKLIZRTGL-SFYZADRCSA-N 0 0 210.277 0.237 10 0 BCAERN O=C(NCC1CC1)c1cc2n(n1)CCCNC2=O ZINC000229008574 527596535 /nfs/dbraw/zinc/59/65/35/527596535.db2.gz WZELIMNGZSWODM-UHFFFAOYSA-N 0 0 248.286 0.156 10 0 BCAERN CCOC(=O)[C@@H]1CNC(=O)N[C@H]1C(F)(F)F ZINC000504431611 527889056 /nfs/dbraw/zinc/88/90/56/527889056.db2.gz QYTWUUSJRPSPPX-RFZPGFLSSA-N 0 0 240.181 0.409 10 0 BCAERN CC(C)[C@H](C)NC(=O)NCCCOCCO ZINC000181390129 534969195 /nfs/dbraw/zinc/96/91/95/534969195.db2.gz KXAOBMBNHUAQEJ-JTQLQIEISA-N 0 0 232.324 0.729 10 0 BCAERN CC(C)[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000261965937 534970863 /nfs/dbraw/zinc/97/08/63/534970863.db2.gz PZOZTWIQBLSELB-AEJSXWLSSA-N 0 0 214.309 0.524 10 0 BCAERN CC1(C)[C@@H](O)C[C@@H]1NC(=O)N1CCOCC1 ZINC000168380507 535032174 /nfs/dbraw/zinc/03/21/74/535032174.db2.gz GHLOGTBVGGRTRN-IUCAKERBSA-N 0 0 228.292 0.188 10 0 BCAERN CCCCCNC(=O)CSC[C@@H](O)CO ZINC000177410601 535054489 /nfs/dbraw/zinc/05/44/89/535054489.db2.gz JDFIAWYLEYMIOR-VIFPVBQESA-N 0 0 235.349 0.379 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H](C)CS(C)(=O)=O ZINC000176483422 535164486 /nfs/dbraw/zinc/16/44/86/535164486.db2.gz FAIABCCJVSEJKH-RKDXNWHRSA-N 0 0 235.349 0.828 10 0 BCAERN CC[C@@H](C)N(C)C(=O)NCC(=O)NCC1CC1 ZINC000183787953 535542891 /nfs/dbraw/zinc/54/28/91/535542891.db2.gz NSQXWQOEVZIJAI-SECBINFHSA-N 0 0 241.335 0.953 10 0 BCAERN CCC[C@H](CCO)CNC(=O)N1CCOCC1 ZINC000231694292 535666902 /nfs/dbraw/zinc/66/69/02/535666902.db2.gz BNQSAWKYKBWHJK-LLVKDONJSA-N 0 0 244.335 0.827 10 0 BCAERN CN(C(=O)N1CCSCC1)C1CC(O)C1 ZINC000334356827 536018939 /nfs/dbraw/zinc/01/89/39/536018939.db2.gz OFFSHPPFRJDCDV-UHFFFAOYSA-N 0 0 230.333 0.610 10 0 BCAERN CCc1nc2n(n1)C[C@H](NC(=O)NOC)CC2 ZINC000163334948 536164026 /nfs/dbraw/zinc/16/40/26/536164026.db2.gz KZXMEAPOUXKVRF-SSDOTTSWSA-N 0 0 239.279 0.016 10 0 BCAERN COCC1(COC)NCCc2ccoc21 ZINC000702607768 582927338 /nfs/dbraw/zinc/92/73/38/582927338.db2.gz HHXSCMGTNSRZKC-UHFFFAOYSA-N 0 0 211.261 0.913 10 0 BCAERN CCc1nnc(Cn2cc(N)cn2)s1 ZINC000702680418 582927709 /nfs/dbraw/zinc/92/77/09/582927709.db2.gz XQFLNBSWAFOLMU-UHFFFAOYSA-N 0 0 209.278 0.928 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1CC=CC1)C(C)C ZINC000178725140 536378406 /nfs/dbraw/zinc/37/84/06/536378406.db2.gz BANJYYPJENFUGC-SNVBAGLBSA-N 0 0 224.304 0.839 10 0 BCAERN CNC(=O)[C@H](NC(=O)C1CCC1)C(C)C ZINC000178717060 536378584 /nfs/dbraw/zinc/37/85/84/536378584.db2.gz ZSSDMUHDXWKODP-SECBINFHSA-N 0 0 212.293 0.673 10 0 BCAERN CNC(=O)[C@H](NC(=O)c1cccnc1C)C(C)C ZINC000178854147 536381774 /nfs/dbraw/zinc/38/17/74/536381774.db2.gz SXTSBLMCGZUXPV-LLVKDONJSA-N 0 0 249.314 0.890 10 0 BCAERN CN1CCN(c2ncc3c(n2)CCCC3=O)CC1 ZINC000005274271 536426621 /nfs/dbraw/zinc/42/66/21/536426621.db2.gz UDQQIRSSARUBHS-UHFFFAOYSA-N 0 0 246.314 0.747 10 0 BCAERN COC[C@@H](N)C(=O)Nc1ncc(C(C)=O)s1 ZINC000262271386 536674883 /nfs/dbraw/zinc/67/48/83/536674883.db2.gz KLIPWCWDGNMLEC-ZCFIWIBFSA-N 0 0 243.288 0.258 10 0 BCAERN CN[C@@H](Cn1cc(Cl)c(C)n1)C(=O)OC ZINC000070704316 537881696 /nfs/dbraw/zinc/88/16/96/537881696.db2.gz KLIHJMGZLLNOML-QMMMGPOBSA-N 0 0 231.683 0.606 10 0 BCAERN COC(=O)[C@](C)(N)Cn1ncc(Cl)c1C ZINC000070704393 537881506 /nfs/dbraw/zinc/88/15/06/537881506.db2.gz RFGKLBYMKYTHRT-SECBINFHSA-N 0 0 231.683 0.735 10 0 BCAERN CCOC(=O)[C@@H](N)Cn1cc(Cl)c(C)n1 ZINC000070704307 537881853 /nfs/dbraw/zinc/88/18/53/537881853.db2.gz NERBWIBKKNQGEL-QMMMGPOBSA-N 0 0 231.683 0.735 10 0 BCAERN Cc1cc(=O)n(CC[S@](C)=O)cc1N ZINC000306573849 537915896 /nfs/dbraw/zinc/91/58/96/537915896.db2.gz HVFGMRPGCYLBEC-AWEZNQCLSA-N 0 0 214.290 0.117 10 0 BCAERN CS(=O)(=O)c1cnn([C@@H]2CCC[C@H]2O)c1 ZINC000725250949 538028712 /nfs/dbraw/zinc/02/87/12/538028712.db2.gz BTEAUUMBBDUJFS-RKDXNWHRSA-N 0 0 230.289 0.373 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C[C@@H]1CCOC1 ZINC000725256882 538059747 /nfs/dbraw/zinc/05/97/47/538059747.db2.gz CLJPHJSOECPWRV-QMMMGPOBSA-N 0 0 248.290 0.297 10 0 BCAERN CO[C@H](C)Cn1nnc(N)c1-c1ccnn1C ZINC000725256884 538060058 /nfs/dbraw/zinc/06/00/58/538060058.db2.gz CMCQKMISIHQMRG-SSDOTTSWSA-N 0 0 236.279 0.296 10 0 BCAERN CC(C)n1ccc(Cn2ncc(N)n2)n1 ZINC000725250793 538028481 /nfs/dbraw/zinc/02/84/81/538028481.db2.gz RPFUAYYJVPUEJI-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN CCOC(=O)[C@@H](C)n1cc(S(C)(=O)=O)cn1 ZINC000725250657 538027959 /nfs/dbraw/zinc/02/79/59/538027959.db2.gz KWFJIWGSJBNEQR-SSDOTTSWSA-N 0 0 246.288 0.411 10 0 BCAERN CCOC(=O)c1[nH]cnc1-c1ccnn1C ZINC000725257207 538061182 /nfs/dbraw/zinc/06/11/82/538061182.db2.gz JCOOOHXCOMUOBF-UHFFFAOYSA-N 0 0 220.232 0.987 10 0 BCAERN Cn1nccc1Cn1nnc(N)c1C(F)F ZINC000725257494 538063179 /nfs/dbraw/zinc/06/31/79/538063179.db2.gz ORBFOBBABRQXDS-UHFFFAOYSA-N 0 0 228.206 0.580 10 0 BCAERN Cn1nc(-c2ccnn2C)c(CO)c1Cl ZINC000725257849 538069580 /nfs/dbraw/zinc/06/95/80/538069580.db2.gz YXBFBVWUHVXSDL-UHFFFAOYSA-N 0 0 226.667 0.966 10 0 BCAERN NC(=O)OCc1cn(-c2ccc(O)cc2)nn1 ZINC000725263125 538089416 /nfs/dbraw/zinc/08/94/16/538089416.db2.gz PZMUGVWVRJNHGT-UHFFFAOYSA-N 0 0 234.215 0.982 10 0 BCAERN C[C@@H]1C[C@@H](O)CN1c1ccc(C=O)cn1 ZINC000307480556 566279275 /nfs/dbraw/zinc/27/92/75/566279275.db2.gz PCAYIHALQVXIQL-PSASIEDQSA-N 0 0 206.245 0.854 10 0 BCAERN CC[C@H]1C[C@@H]1Cn1cc(N)c(C(N)=O)n1 ZINC000723052250 566280846 /nfs/dbraw/zinc/28/08/46/566280846.db2.gz OMUVHFOQGQOMEQ-NKWVEPMBSA-N 0 0 208.265 0.610 10 0 BCAERN C[C@@H]1COC[C@@H]([C@H]2COC(C)(C)C2=O)[NH2+]1 ZINC000306323434 566275585 /nfs/dbraw/zinc/27/55/85/566275585.db2.gz MJLCERORSAYSIN-HLTSFMKQSA-N 0 0 213.277 0.357 10 0 BCAERN COc1ccc(Cn2ncc(N)n2)cc1 ZINC000074205801 566276353 /nfs/dbraw/zinc/27/63/53/566276353.db2.gz IKQURFXHNYRWKS-UHFFFAOYSA-N 0 0 204.233 0.917 10 0 BCAERN CNC(=O)[C@H](C)n1c(C)c(N)ccc1=O ZINC000725248680 566301952 /nfs/dbraw/zinc/30/19/52/566301952.db2.gz HRZGFBCTHNMTLI-ZETCQYMHSA-N 0 0 209.249 0.046 10 0 BCAERN CCc1cc(C(=O)[O-])c2cnn(C3C[NH2+]C3)c2n1 ZINC000725259328 566305755 /nfs/dbraw/zinc/30/57/55/566305755.db2.gz WNULBOSYGFLSIH-UHFFFAOYSA-N 0 0 246.270 0.836 10 0 BCAERN NS(=O)(=O)c1occc1-c1cccnn1 ZINC000675053701 566415492 /nfs/dbraw/zinc/41/54/92/566415492.db2.gz KCQMVCDCUFFULY-UHFFFAOYSA-N 0 0 225.229 0.384 10 0 BCAERN Nc1cn(CCn2cccn2)ccc1=O ZINC000133145893 566456013 /nfs/dbraw/zinc/45/60/13/566456013.db2.gz XWYPVROVOPYIOP-UHFFFAOYSA-N 0 0 204.233 0.327 10 0 BCAERN CC(C)(C)S(=O)(=O)CCn1cc(N)nn1 ZINC000232696114 566458636 /nfs/dbraw/zinc/45/86/36/566458636.db2.gz PORKEIABRQBPIZ-UHFFFAOYSA-N 0 0 232.309 0.074 10 0 BCAERN COC(=O)c1cncc2c1C[C@@H](O)[C@@H]2C ZINC000006031926 560204689 /nfs/dbraw/zinc/20/46/89/560204689.db2.gz MJGLQDXKEOEIFB-LHLIQPBNSA-N 0 0 207.229 0.889 10 0 biogenic,in-vitro BCAERN CC(C)(C)c1s[nH]c(=O)c1C[C@@H]([NH3+])C(=O)[O-] ZINC000013760981 560220340 /nfs/dbraw/zinc/22/03/40/560220340.db2.gz FHWOAQCPEFTDOQ-ZCFIWIBFSA-N 0 0 244.316 0.688 10 0 in-vitro BCAERN Cc1n[nH]nc1NC(=O)[C@H]1CCCO[C@H]1C ZINC000892887175 583004391 /nfs/dbraw/zinc/00/43/91/583004391.db2.gz KERBPDCURGNKLZ-YUMQZZPRSA-N 0 0 224.264 0.867 10 0 BCAERN CCOC(=O)C(=O)[C@@H](N)c1ccc(F)cc1 ZINC000396525871 583083358 /nfs/dbraw/zinc/08/33/58/583083358.db2.gz PMICEDPPRCRKJE-VIFPVBQESA-N 0 0 225.219 0.958 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013599877 574413358 /nfs/dbraw/zinc/41/33/58/574413358.db2.gz BBIXOODYWPFNDT-XHNCKOQMSA-N 0 0 228.292 0.435 10 0 endogenous,in-man BCAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)CC ZINC000040439606 574414654 /nfs/dbraw/zinc/41/46/54/574414654.db2.gz BCVIOZZGJNOEQS-IMSYWVGJSA-N 0 0 244.335 0.975 10 0 endogenous,in-vitro BCAERN CO[C@@H]1CCC[C@H]1OC(=O)[C@H]1CNC(=O)C1 ZINC000111969664 588777639 /nfs/dbraw/zinc/77/76/39/588777639.db2.gz ZNLZXNMSLMHICY-IWSPIJDZSA-N 0 0 227.260 0.233 10 0 BCAERN COc1nc2ncc(CCCO)cn2n1 ZINC000711973715 582458431 /nfs/dbraw/zinc/45/84/31/582458431.db2.gz HKJOROMUJCQGQW-UHFFFAOYSA-N 0 0 208.221 0.058 10 0 BCAERN COC(=O)c1nnn2c1N[C@H](C)C[C@@H]2C ZINC000234628030 582468074 /nfs/dbraw/zinc/46/80/74/582468074.db2.gz WVCFKDSSZYLLBI-RITPCOANSA-N 0 0 210.237 0.830 10 0 BCAERN COC(=O)c1nnn2c1NCC[C@@H]2C(F)F ZINC000234627938 582468595 /nfs/dbraw/zinc/46/85/95/582468595.db2.gz XFSRZALDMKKDHZ-SCSAIBSYSA-N 0 0 232.190 0.687 10 0 BCAERN COC(=O)c1csc([C@@H](O)[C@@H](C)OC)n1 ZINC000757124748 582499352 /nfs/dbraw/zinc/49/93/52/582499352.db2.gz CPKIEQVUXAVIDE-VDTYLAMSSA-N 0 0 231.273 0.998 10 0 BCAERN COC[C@H](O)c1nc(C(=O)OC)cs1 ZINC000757130396 582504745 /nfs/dbraw/zinc/50/47/45/582504745.db2.gz QEQSDJGJNREGFY-LURJTMIESA-N 0 0 217.246 0.610 10 0 BCAERN COC[C@@H](O)c1nc(C)c(C=O)s1 ZINC000757131665 582505329 /nfs/dbraw/zinc/50/53/29/582505329.db2.gz SILTULILTYNHDB-ZCFIWIBFSA-N 0 0 201.247 0.944 10 0 BCAERN Cc1cnc(N2CC[C@H]2C(N)=O)c(N)c1 ZINC000757147579 582532080 /nfs/dbraw/zinc/53/20/80/582532080.db2.gz QLADUKWXNXUPIO-QMMMGPOBSA-N 0 0 206.249 0.036 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(Cl)ncn1 ZINC000757147982 582532254 /nfs/dbraw/zinc/53/22/54/582532254.db2.gz UYDPSIDUNIIUCJ-YFKPBYRVSA-N 0 0 212.640 0.194 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)OCC(F)(F)F ZINC000757150985 582535092 /nfs/dbraw/zinc/53/50/92/582535092.db2.gz XANDRIDTHCBRIV-BYPYZUCNSA-N 0 0 226.154 0.245 10 0 BCAERN NC(=O)[C@@H]1CCN1c1cc(N)cc(F)c1 ZINC000757153473 582538292 /nfs/dbraw/zinc/53/82/92/582538292.db2.gz TWTYXJQQEZABKN-VIFPVBQESA-N 0 0 209.224 0.472 10 0 BCAERN C[N@H+]1C[C@@H](c2ccccc2N)[C@H](C(=O)[O-])C1 ZINC000757188130 582555346 /nfs/dbraw/zinc/55/53/46/582555346.db2.gz ICNRPYJEGBTKOJ-VHSXEESVSA-N 0 0 220.272 0.999 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccc(=O)[nH]c1 ZINC000757188530 582555881 /nfs/dbraw/zinc/55/58/81/582555881.db2.gz GAVLEBPHJVZSLJ-JGVFFNPUSA-N 0 0 208.217 0.175 10 0 BCAERN C[C@H]1CCn2nc([C@H]3CCOC3)nc2N1 ZINC000235714385 582604946 /nfs/dbraw/zinc/60/49/46/582604946.db2.gz IXPYNDFIUAVZQE-YUMQZZPRSA-N 0 0 208.265 0.986 10 0 BCAERN Cc1cnn2c1[nH]c(=O)c1c2CCOC1 ZINC000235971701 582633327 /nfs/dbraw/zinc/63/33/27/582633327.db2.gz WPNCMTOWQMUXIZ-UHFFFAOYSA-N 0 0 205.217 0.404 10 0 BCAERN Cc1nc2n(n1)[C@@H](c1cnn(C)c1)CCN2 ZINC000236035892 582637043 /nfs/dbraw/zinc/63/70/43/582637043.db2.gz NJSWGRWZSRISJO-SECBINFHSA-N 0 0 218.264 0.725 10 0 BCAERN NC(=O)c1cnn2c1NCC[C@@H]2C(F)F ZINC000236274017 582644297 /nfs/dbraw/zinc/64/42/97/582644297.db2.gz MVQDESZVYRURJA-RXMQYKEDSA-N 0 0 216.191 0.604 10 0 BCAERN NS(=O)(=O)C[C@@H]1C[C@H]2CCCC[C@@H]2O1 ZINC000306526114 582653214 /nfs/dbraw/zinc/65/32/14/582653214.db2.gz STIPKBKQANFHCT-VGMNWLOBSA-N 0 0 219.306 0.623 10 0 BCAERN OCc1nc2n(n1)[C@H]1CCCC[C@@H]1CN2 ZINC000236526223 582659077 /nfs/dbraw/zinc/65/90/77/582659077.db2.gz PPSHZDYRJYNWRT-SFYZADRCSA-N 0 0 208.265 0.927 10 0 BCAERN C[NH2+][C@@H](Cn1cnc(C(C)C)n1)C(=O)[O-] ZINC000379947181 582685089 /nfs/dbraw/zinc/68/50/89/582685089.db2.gz DFSLTXWNZGKILY-ZETCQYMHSA-N 0 0 212.253 0.074 10 0 BCAERN COC[C@@H](C)CN(C)CC(F)(F)CN ZINC000308511018 582687298 /nfs/dbraw/zinc/68/72/98/582687298.db2.gz KYQDLAKUWBYHKX-QMMMGPOBSA-N 0 0 210.268 0.795 10 0 BCAERN COC[C@H](C)CN(C)CC(F)(F)CN ZINC000308511017 582687411 /nfs/dbraw/zinc/68/74/11/582687411.db2.gz KYQDLAKUWBYHKX-MRVPVSSYSA-N 0 0 210.268 0.795 10 0 BCAERN Nc1cn(CC2=CSC3=NCCN23)nn1 ZINC000700011929 582748108 /nfs/dbraw/zinc/74/81/08/582748108.db2.gz IDBSNIAYICUWOY-UHFFFAOYSA-N 0 0 222.277 0.120 10 0 BCAERN O=Cc1cccnc1N1CCS(=O)CC1 ZINC000236408248 582748950 /nfs/dbraw/zinc/74/89/50/582748950.db2.gz RAECQXAVQADAIG-UHFFFAOYSA-N 0 0 224.285 0.463 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)[C@H](O)C2)s1 ZINC000236534482 582750477 /nfs/dbraw/zinc/75/04/77/582750477.db2.gz KDPIYFYBUAVAFY-HTQZYQBOSA-N 0 0 213.258 0.102 10 0 BCAERN Nc1ccc2c(c1)oc(=O)n2CCCO ZINC000043444296 582763368 /nfs/dbraw/zinc/76/33/68/582763368.db2.gz TYYFGKHDWLUUHB-UHFFFAOYSA-N 0 0 208.217 0.559 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)c1cccnc1 ZINC000113684519 588850094 /nfs/dbraw/zinc/85/00/94/588850094.db2.gz DEOVFCHQEDBVST-WCBMZHEXSA-N 0 0 234.255 0.822 10 0 BCAERN COC(=O)NCCCC(=O)N[C@@H]1C[C@@H]1C ZINC000107589928 582779897 /nfs/dbraw/zinc/77/98/97/582779897.db2.gz KXRJGVODKDMIAZ-JGVFFNPUSA-N 0 0 214.265 0.647 10 0 BCAERN N#CCCOCCn1cc(N)ccc1=O ZINC000385285809 582803002 /nfs/dbraw/zinc/80/30/02/582803002.db2.gz BDOIUNZUJHVZNI-UHFFFAOYSA-N 0 0 207.233 0.361 10 0 BCAERN Cc1cc(=O)[nH]c(Cn2ccc(N)n2)n1 ZINC000700483535 582807958 /nfs/dbraw/zinc/80/79/58/582807958.db2.gz XIPWDOBDSZMFIH-UHFFFAOYSA-N 0 0 205.221 0.318 10 0 BCAERN C=CCc1c(O)n2nc(C)cc2[nH]c1=O ZINC000386662356 582837182 /nfs/dbraw/zinc/83/71/82/582837182.db2.gz MTKPEINVOYRAIL-ZETCQYMHSA-N 0 0 205.217 0.976 10 0 BCAERN COCCC(O)=CC(=O)[C@@H]1CCCO1 ZINC000393660466 582851753 /nfs/dbraw/zinc/85/17/53/582851753.db2.gz VECRELOJEAYTHV-JTQLQIEISA-N 0 0 200.234 0.730 10 0 BCAERN CCN[C@H](Cn1ccnc1)C(=O)OCC ZINC000045432040 582878436 /nfs/dbraw/zinc/87/84/36/582878436.db2.gz FCWVETSTWAAVMS-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN C[NH2+][C@@H](Cn1cc(Br)cn1)C(=O)[O-] ZINC000045437282 582880465 /nfs/dbraw/zinc/88/04/65/582880465.db2.gz QIBZEHMVCHKYTO-LURJTMIESA-N 0 0 248.080 0.318 10 0 BCAERN C[C@@H]([C@H]([NH3+])C(=O)[O-])n1ccnc1C1CC1 ZINC000704169050 582938693 /nfs/dbraw/zinc/93/86/93/582938693.db2.gz RNPSDKWCDBZCAT-XPUUQOCRSA-N 0 0 209.249 0.733 10 0 BCAERN Cc1c(N)cnn1C[C@H](C)CS(C)(=O)=O ZINC000707311739 582961790 /nfs/dbraw/zinc/96/17/90/582961790.db2.gz YEBSKEOBRLTLOL-ZETCQYMHSA-N 0 0 231.321 0.454 10 0 BCAERN CCCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110341797 582961848 /nfs/dbraw/zinc/96/18/48/582961848.db2.gz ZRYVDQMJSFZQTM-VIFPVBQESA-N 0 0 212.293 0.819 10 0 BCAERN Cc1nc(Cn2cc(N)c(C)n2)n(C)n1 ZINC000708380314 582976927 /nfs/dbraw/zinc/97/69/27/582976927.db2.gz IFDHDYHNZJPCLF-UHFFFAOYSA-N 0 0 206.253 0.259 10 0 BCAERN Cc1nc(C[C@@H](O)c2cn[nH]c2)n(C)n1 ZINC000708546985 582988066 /nfs/dbraw/zinc/98/80/66/582988066.db2.gz RJMKAUCCRIMZBY-MRVPVSSYSA-N 0 0 207.237 0.123 10 0 BCAERN CCOC(=O)C(=O)[C@H](N)c1ccc(F)cc1 ZINC000396525870 583083642 /nfs/dbraw/zinc/08/36/42/583083642.db2.gz PMICEDPPRCRKJE-SECBINFHSA-N 0 0 225.219 0.958 10 0 BCAERN COCCCCN(C)CC(F)(F)CN ZINC000397446104 583101100 /nfs/dbraw/zinc/10/11/00/583101100.db2.gz XYUHNODYPXLPJP-UHFFFAOYSA-N 0 0 210.268 0.939 10 0 BCAERN C[C@@H](C[S@](C)=O)N(C)CC(F)(F)CN ZINC000398935888 583168242 /nfs/dbraw/zinc/16/82/42/583168242.db2.gz HMRIXTNFODDSOV-WJWGPLDTSA-N 0 0 228.308 0.279 10 0 BCAERN CNc1nn2c(c1S(C)(=O)=O)NC[C@@H](C)C2 ZINC000234586415 583208221 /nfs/dbraw/zinc/20/82/21/583208221.db2.gz NAYLNLYWVZBWED-ZCFIWIBFSA-N 0 0 244.320 0.390 10 0 BCAERN OC[C@](O)(C1=CCOCC1)C(F)(F)F ZINC000675052200 583301069 /nfs/dbraw/zinc/30/10/69/583301069.db2.gz AOHAORUNTHYPCL-ZETCQYMHSA-N 0 0 212.167 0.619 10 0 BCAERN CCn1cc(C[C@@H](O)c2cn[nH]c2)cn1 ZINC000393758092 583951084 /nfs/dbraw/zinc/95/10/84/583951084.db2.gz JERATESVVLZBNY-SNVBAGLBSA-N 0 0 206.249 0.902 10 0 BCAERN Cc1cnn(CC(=O)N[C@H](C)c2cc(=O)[nH][nH]2)c1 ZINC000898870612 584163531 /nfs/dbraw/zinc/16/35/31/584163531.db2.gz WYEDEIIHHOHUMD-MRVPVSSYSA-N 0 0 249.274 0.498 10 0 BCAERN COC[C@H](C)C(=O)N1CCC[C@H]1c1nc[nH]n1 ZINC000899101585 584175443 /nfs/dbraw/zinc/17/54/43/584175443.db2.gz BRZRYCBRPBPMGU-IUCAKERBSA-N 0 0 238.291 0.751 10 0 BCAERN Cn1cc([C@@H]2CCN(CN3CCCC3=O)C2)cn1 ZINC000116258840 588974097 /nfs/dbraw/zinc/97/40/97/588974097.db2.gz IISUBPGBMYGGOC-LLVKDONJSA-N 0 0 248.330 0.789 10 0 BCAERN CC[C@@H](O)[C@@H](C)C(=O)N1CC(n2cccn2)C1 ZINC000900540153 584324009 /nfs/dbraw/zinc/32/40/09/584324009.db2.gz ZDGCZLHRCMNDOZ-MWLCHTKSSA-N 0 0 237.303 0.673 10 0 BCAERN C/C=C\[C@H](O)C(=O)N1CCn2ccnc2C1 ZINC000900666977 584337521 /nfs/dbraw/zinc/33/75/21/584337521.db2.gz XWRHNRQOZSYSPH-XADBCAIWSA-N 0 0 221.260 0.162 10 0 BCAERN CC[C@H](O)[C@H](C)C(=O)N1CCn2ccnc2C1 ZINC000900665305 584337695 /nfs/dbraw/zinc/33/76/95/584337695.db2.gz JOFWWGAHXFIQHN-UWVGGRQHSA-N 0 0 237.303 0.632 10 0 BCAERN CCC/C=C/[C@H](O)C(=O)NC[C@@H]1CCC[C@@H]1O ZINC000900868691 584362972 /nfs/dbraw/zinc/36/29/72/584362972.db2.gz UODLWGCMWJMOLA-VRJDWZKZSA-N 0 0 241.331 0.981 10 0 BCAERN COC(=O)c1n[nH]nc1-c1cc(C)on1 ZINC000261020513 585024312 /nfs/dbraw/zinc/02/43/12/585024312.db2.gz ZTHHVXRFNIOMKX-UHFFFAOYSA-N 0 0 208.177 0.555 10 0 BCAERN COC(=O)c1n[nH]nc1-c1ccc(C)nc1 ZINC000260995977 585024317 /nfs/dbraw/zinc/02/43/17/585024317.db2.gz UKENODLWZINXTF-UHFFFAOYSA-N 0 0 218.216 0.962 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCCc1ccoc12 ZINC000703063308 585029739 /nfs/dbraw/zinc/02/97/39/585029739.db2.gz IESVJEZHCFVWLG-JTQLQIEISA-N 0 0 227.285 0.439 10 0 BCAERN c1cc([C@@H]2CCNc3nnnn32)ccn1 ZINC000232463181 585031109 /nfs/dbraw/zinc/03/11/09/585031109.db2.gz UBJBDPZHSMSWRU-QMMMGPOBSA-N 0 0 202.221 0.473 10 0 BCAERN COCCCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000103334624 585095321 /nfs/dbraw/zinc/09/53/21/585095321.db2.gz WNTYSCPJHKAZLG-IUCAKERBSA-N 0 0 230.260 0.765 10 0 BCAERN COC[C@H](C)C(=O)OCC(=O)NC(C)C ZINC000103552340 585336022 /nfs/dbraw/zinc/33/60/22/585336022.db2.gz DIUCMNZZIXFTKV-QMMMGPOBSA-N 0 0 217.265 0.337 10 0 BCAERN COC[C@H](C)C(=O)OCC1(C)COC1 ZINC000103671408 586294279 /nfs/dbraw/zinc/29/42/79/586294279.db2.gz FSSGXCZAXNZOGA-QMMMGPOBSA-N 0 0 202.250 0.849 10 0 BCAERN CC(C)(O)Cn1nnc2c1nc[nH]c2=S ZINC000757566173 586306170 /nfs/dbraw/zinc/30/61/70/586306170.db2.gz FFLUMCFSLOZWJA-UHFFFAOYSA-N 0 0 225.277 0.281 10 0 BCAERN CO[C@H]1CC[N@H+](Cc2cn(C)nc2C(=O)[O-])C1 ZINC000756998957 586421880 /nfs/dbraw/zinc/42/18/80/586421880.db2.gz BKHFSCAYFUJOGN-VIFPVBQESA-N 0 0 239.275 0.339 10 0 BCAERN C/C=C/C(=O)N(C)[C@H]1CC[S@@](=N)(=O)C1 ZINC000757056998 586423749 /nfs/dbraw/zinc/42/37/49/586423749.db2.gz LYSJSWDMFZIHCH-IOAFVBMFSA-N 0 0 216.306 0.840 10 0 BCAERN O=S(=O)(c1nnnn1C1CC1)C(F)F ZINC000757137120 586426951 /nfs/dbraw/zinc/42/69/51/586426951.db2.gz WRFXGTWLJGCMLW-UHFFFAOYSA-N 0 0 224.192 0.004 10 0 BCAERN O=S1(=O)CC[C@@]2(C1)NCC[C@@H](C1CC1)O2 ZINC000757151508 586428697 /nfs/dbraw/zinc/42/86/97/586428697.db2.gz QRMAAJHPMSZATK-VHSXEESVSA-N 0 0 231.317 0.290 10 0 BCAERN C1OCC12CCO[C@]1(CCSC1)N2 ZINC000757152844 586429456 /nfs/dbraw/zinc/42/94/56/586429456.db2.gz UZVUKUMZMVHSQM-VIFPVBQESA-N 0 0 201.291 0.599 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1cccnc1Cl ZINC000757156553 586430411 /nfs/dbraw/zinc/43/04/11/586430411.db2.gz LIBSEMHBSNSJGC-MRVPVSSYSA-N 0 0 225.679 0.795 10 0 BCAERN CCC(C)(C)NC(=O)N1CC[C@H]1C(N)=O ZINC000757156848 586430765 /nfs/dbraw/zinc/43/07/65/586430765.db2.gz MBEGIUVVTSXBSR-ZETCQYMHSA-N 0 0 213.281 0.444 10 0 BCAERN C[C@@H]1C[C@H]1[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180239 586433674 /nfs/dbraw/zinc/43/36/74/586433674.db2.gz YBXANISQUXWJRN-HTRCEHHLSA-N 0 0 209.249 0.616 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC12CCC1(CC2)OCCO1 ZINC000757183578 586434265 /nfs/dbraw/zinc/43/42/65/586434265.db2.gz DEPKAONDNRMVOJ-SECBINFHSA-N 0 0 241.287 0.594 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc2[nH]cnc2c1 ZINC000757188479 586435142 /nfs/dbraw/zinc/43/51/42/586435142.db2.gz FLFGVQZPXXKQSX-RKDXNWHRSA-N 0 0 231.255 0.951 10 0 BCAERN Cc1cc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])sn1 ZINC000757189951 586435343 /nfs/dbraw/zinc/43/53/43/586435343.db2.gz IHGUOIDPQOKBKO-RQJHMYQMSA-N 0 0 212.274 0.839 10 0 BCAERN Cc1cccnc1[C@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757190217 586435347 /nfs/dbraw/zinc/43/53/47/586435347.db2.gz ITCDFZBVAATLML-DTWKUNHWSA-N 0 0 206.245 0.778 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1[C@@H]1Cc2ccccc2O1 ZINC000757192872 586435988 /nfs/dbraw/zinc/43/59/88/586435988.db2.gz OJGMHAJIKBGFOY-FOGDFJRCSA-N 0 0 233.267 0.910 10 0 BCAERN Cn1nc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])cc1C(F)F ZINC000757191985 586436040 /nfs/dbraw/zinc/43/60/40/586436040.db2.gz LNWZKCPRWRCVJT-NTSWFWBYSA-N 0 0 245.229 0.745 10 0 BCAERN Cc1nn(C2CC2)cc1CS(N)(=O)=O ZINC000757194194 586436342 /nfs/dbraw/zinc/43/63/42/586436342.db2.gz AKSVSINIGIIQRG-UHFFFAOYSA-N 0 0 215.278 0.315 10 0 BCAERN O=C([O-])[C@@H]1[NH2+]CCC[C@@H]1c1cncnc1 ZINC000757209078 586438105 /nfs/dbraw/zinc/43/81/05/586438105.db2.gz DCQAEOYVVLDFCO-RKDXNWHRSA-N 0 0 207.233 0.397 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@@H](c2cnn(C)c2)[NH2+]1 ZINC000757210239 586438459 /nfs/dbraw/zinc/43/84/59/586438459.db2.gz AKXZLFKXMBCXSJ-MRTMQBJTSA-N 0 0 223.276 0.934 10 0 BCAERN NS(=O)(=O)C[C@H]1OCCC12CCCC2 ZINC000757212087 586439068 /nfs/dbraw/zinc/43/90/68/586439068.db2.gz PJFQIPNOUASBQP-MRVPVSSYSA-N 0 0 219.306 0.624 10 0 BCAERN CCC1(CC)CC(=O)O[C@H]1CS(N)(=O)=O ZINC000757226071 586442824 /nfs/dbraw/zinc/44/28/24/586442824.db2.gz UIRAGSTUBXAPFP-ZETCQYMHSA-N 0 0 235.305 0.397 10 0 BCAERN CC[C@@H](COC)n1nnc2c1ncnc2N ZINC000757564266 586461294 /nfs/dbraw/zinc/46/12/94/586461294.db2.gz CXVXGORMTSZWTG-LURJTMIESA-N 0 0 222.252 0.401 10 0 BCAERN O=C(Oc1ccccc1)[C@@H]1CNC(=O)C1 ZINC000121509194 587955881 /nfs/dbraw/zinc/95/58/81/587955881.db2.gz XHHHZJGWXHHAHJ-QMMMGPOBSA-N 0 0 205.213 0.728 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCc1noc(C)n1 ZINC000105546044 588199939 /nfs/dbraw/zinc/19/99/39/588199939.db2.gz FPXAHKQAINWPDT-NKWVEPMBSA-N 0 0 240.215 0.230 10 0 BCAERN CCCCOC(=O)CNC(=O)[C@@H](C)COC ZINC000106826435 588312102 /nfs/dbraw/zinc/31/21/02/588312102.db2.gz OKSUQDACBPLMRF-VIFPVBQESA-N 0 0 231.292 0.728 10 0 BCAERN COC[C@H](C)C(=O)OCCN1CCCCC1=O ZINC000107025903 588323340 /nfs/dbraw/zinc/32/33/40/588323340.db2.gz UOGPAHAVFPLQFH-JTQLQIEISA-N 0 0 243.303 0.825 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)CO ZINC000120300039 589401470 /nfs/dbraw/zinc/40/14/70/589401470.db2.gz ZNIJFVGDLJZFPL-DTWKUNHWSA-N 0 0 246.307 0.254 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)COC(C)C)C[C@@H]1C ZINC000122890646 589643196 /nfs/dbraw/zinc/64/31/96/589643196.db2.gz UQHKESNWDLERSN-VHSXEESVSA-N 0 0 243.303 0.679 10 0 BCAERN COC(OC)[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000123835896 589826668 /nfs/dbraw/zinc/82/66/68/589826668.db2.gz IDUNOXGTENXJLS-XHNCKOQMSA-N 0 0 231.292 0.535 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)OCC(=O)N2CCCC2)O1 ZINC000124508408 590035904 /nfs/dbraw/zinc/03/59/04/590035904.db2.gz XTRLXGJJGDMGDE-NXEZZACHSA-N 0 0 241.287 0.720 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)OCC(=O)N2CCCC2)O1 ZINC000124508819 590036377 /nfs/dbraw/zinc/03/63/77/590036377.db2.gz XTRLXGJJGDMGDE-ZJUUUORDSA-N 0 0 241.287 0.720 10 0 BCAERN CC(C)NC(=O)COC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124783205 590085618 /nfs/dbraw/zinc/08/56/18/590085618.db2.gz WPQGECPQZRIWFW-RKDXNWHRSA-N 0 0 229.276 0.622 10 0 BCAERN O=C1NC[C@@H](C[N@H+]2CCCCC[C@@H]2CO)O1 ZINC000124846502 590094916 /nfs/dbraw/zinc/09/49/16/590094916.db2.gz FIKRLRKPCGIQSL-ZJUUUORDSA-N 0 0 228.292 0.332 10 0 BCAERN Cc1nccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])n1 ZINC000124949046 590102778 /nfs/dbraw/zinc/10/27/78/590102778.db2.gz ANFGQAPQDSURBH-YUMQZZPRSA-N 0 0 207.233 0.173 10 0 BCAERN COC(=O)N1CC[C@@H](N2CCOCC2)C1 ZINC000126366848 590293958 /nfs/dbraw/zinc/29/39/58/590293958.db2.gz RIRRKXGYOZKTJJ-SECBINFHSA-N 0 0 214.265 0.159 10 0 BCAERN CC(C)OC(=O)N[C@H]1CCCNC1=O ZINC000127252566 590601314 /nfs/dbraw/zinc/60/13/14/590601314.db2.gz OCFNPFMDMYTHJQ-ZETCQYMHSA-N 0 0 200.238 0.400 10 0 BCAERN Cn1nncc1[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1 ZINC000128811672 591163690 /nfs/dbraw/zinc/16/36/90/591163690.db2.gz KWTFNBWDHDTIDU-RQJHMYQMSA-N 0 0 210.237 0.083 10 0 BCAERN CS/C=C\C(=O)O[C@@H]1CNC(=O)C1 ZINC000308313585 631276930 /nfs/dbraw/zinc/27/69/30/631276930.db2.gz UOOGKUAXQJHAQE-GFNSNHMOSA-N 0 0 201.247 0.295 10 0 BCAERN CC(C)CNC(=S)N1CCO[C@H](CO)C1 ZINC000129557520 591322522 /nfs/dbraw/zinc/32/25/22/591322522.db2.gz OKIDCAZIZKIIOI-VIFPVBQESA-N 0 0 232.349 0.210 10 0 BCAERN CC1(C)[C@H](NC(=O)n2ccnc2)C[C@@H]1O ZINC000130977952 591539183 /nfs/dbraw/zinc/53/91/83/591539183.db2.gz VXNBLVGRFGBRJC-SFYZADRCSA-N 0 0 209.249 0.600 10 0 BCAERN O=C(NCC1(CO)CC1)N1CCCCC1 ZINC000131775827 591654112 /nfs/dbraw/zinc/65/41/12/591654112.db2.gz SWOSEVIXKWIDGD-UHFFFAOYSA-N 0 0 212.293 0.954 10 0 BCAERN CCc1cc(CC)n(C[C@H]([NH2+]C)C(=O)[O-])n1 ZINC000132541962 591718128 /nfs/dbraw/zinc/71/81/28/591718128.db2.gz HWEHKMRJTGPLKF-JTQLQIEISA-N 0 0 225.292 0.681 10 0 BCAERN CCc1cc(CC)n(C[C@H](N)C(=O)OC)n1 ZINC000132542391 591718979 /nfs/dbraw/zinc/71/89/79/591718979.db2.gz BTSCILXJINAMHD-JTQLQIEISA-N 0 0 225.292 0.508 10 0 BCAERN CCc1nc(Cn2ccc([C@@H](C)O)n2)no1 ZINC000133762036 591856107 /nfs/dbraw/zinc/85/61/07/591856107.db2.gz VXTXNPSVDKIGDD-SSDOTTSWSA-N 0 0 222.248 0.930 10 0 BCAERN Cc1ccncc1[C@@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000135538159 592017272 /nfs/dbraw/zinc/01/72/72/592017272.db2.gz SGHJRILWMDSZQH-UWVGGRQHSA-N 0 0 206.245 0.778 10 0 BCAERN Cn1nnc(Br)c1[C@H]([NH3+])CC(=O)[O-] ZINC000217628312 592144165 /nfs/dbraw/zinc/14/41/65/592144165.db2.gz PDDMBWFTQDOCHU-GSVOUGTGSA-N 0 0 249.068 0.052 10 0 BCAERN COC[C@@H](CCO)NC(=O)N1CCCCC1 ZINC000219237091 592217839 /nfs/dbraw/zinc/21/78/39/592217839.db2.gz TTZYRMZGWZMELA-SNVBAGLBSA-N 0 0 230.308 0.579 10 0 BCAERN CO[C@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000219592961 592229820 /nfs/dbraw/zinc/22/98/20/592229820.db2.gz XTNGWGKNDKXNDW-VIFPVBQESA-N 0 0 209.249 0.962 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccnn1C ZINC000076073730 592314284 /nfs/dbraw/zinc/31/42/84/592314284.db2.gz MUDHJDHFNRYKCC-APPZFPTMSA-N 0 0 208.265 0.628 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@H]2COC(C)(C)O2)O1 ZINC000300239890 592505138 /nfs/dbraw/zinc/50/51/38/592505138.db2.gz NBGCNYZGZPMODH-KXUCPTDWSA-N 0 0 243.303 0.822 10 0 BCAERN CS[C@@H]1CC[C@@H](NC(=O)[C@H]2COCCN2)C1 ZINC000300360477 592508768 /nfs/dbraw/zinc/50/87/68/592508768.db2.gz ZCCYBPRDRRWZPN-OPRDCNLKSA-N 0 0 244.360 0.375 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CSCN1)[C@@H]1CCCO1 ZINC000223104640 592517067 /nfs/dbraw/zinc/51/70/67/592517067.db2.gz LFSXNULPPSOLGP-HLTSFMKQSA-N 0 0 230.333 0.333 10 0 BCAERN C[C@H](NC(=O)[C@H]1CSCN1)[C@@H]1CCCO1 ZINC000223104709 592517556 /nfs/dbraw/zinc/51/75/56/592517556.db2.gz LFSXNULPPSOLGP-YIZRAAEISA-N 0 0 230.333 0.333 10 0 BCAERN Cc1cnccc1C(=O)N1CCOC[C@@H]1CO ZINC000302548905 592549243 /nfs/dbraw/zinc/54/92/43/592549243.db2.gz VEWXZZHHXWOPIH-JTQLQIEISA-N 0 0 236.271 0.223 10 0 BCAERN COc1ccc(OC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000194761191 634407675 /nfs/dbraw/zinc/40/76/75/634407675.db2.gz QAJIRZHXNOARLV-QMMMGPOBSA-N 0 0 235.239 0.737 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCc1cnccn1 ZINC000332790851 634421905 /nfs/dbraw/zinc/42/19/05/634421905.db2.gz XYXCODNDQHGWRY-WPRPVWTQSA-N 0 0 220.276 0.727 10 0 BCAERN O=C(N1CCCCC1)N1CCC(O)(CO)CC1 ZINC000313649513 634503223 /nfs/dbraw/zinc/50/32/23/634503223.db2.gz YWFJMLRZZWJVPF-UHFFFAOYSA-N 0 0 242.319 0.412 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)n2ccnc2)CC1 ZINC000225824358 635418018 /nfs/dbraw/zinc/41/80/18/635418018.db2.gz DSJLHTCAJTUKSH-SECBINFHSA-N 0 0 223.276 0.944 10 0 BCAERN O=C(c1ccccn1)N1CCC[C@@H]1c1nnn[n-]1 ZINC000095183241 635433947 /nfs/dbraw/zinc/43/39/47/635433947.db2.gz MQZKBEYGTDHZFB-SECBINFHSA-N 0 0 244.258 0.572 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCNC(=O)[C@@H]1C ZINC000233933959 635546044 /nfs/dbraw/zinc/54/60/44/635546044.db2.gz ARNCIGOLYLSWJU-GUBZILKMSA-N 0 0 240.303 0.148 10 0 BCAERN CC(C)SCCn1cc(N)c(=O)[nH]c1=O ZINC000379880625 631249444 /nfs/dbraw/zinc/24/94/44/631249444.db2.gz VNIFADWMXYRVOH-UHFFFAOYSA-N 0 0 229.305 0.673 10 0 BCAERN CSCCNC(=O)N[C@H](C)[C@@H](C)O ZINC000308291241 631267451 /nfs/dbraw/zinc/26/74/51/631267451.db2.gz DXZOAONWMZHMPJ-RNFRBKRXSA-N 0 0 206.311 0.418 10 0 BCAERN O=C(N[C@H]1CCC(F)(F)C1)[C@H]1CNC(=O)C1 ZINC000381147011 631264058 /nfs/dbraw/zinc/26/40/58/631264058.db2.gz OAYZJAQHEXURKK-RQJHMYQMSA-N 0 0 232.230 0.427 10 0 BCAERN O=C(OC/C=C/Cl)[C@@H]1CCC(=O)O1 ZINC000308387922 631308228 /nfs/dbraw/zinc/30/82/28/631308228.db2.gz VZOMMRVHTORZRF-HBAKDTRXSA-N 0 0 204.609 0.988 10 0 BCAERN COC[C@@H](C)NCC(=O)OCC(C)C ZINC000308581027 631340650 /nfs/dbraw/zinc/34/06/50/631340650.db2.gz GKRGBIFYYQWWGQ-SECBINFHSA-N 0 0 203.282 0.810 10 0 BCAERN NC(=O)c1cc(NCC2CC(O)C2)ccn1 ZINC000084448843 631440412 /nfs/dbraw/zinc/44/04/12/631440412.db2.gz ARMRKSWODGUQRR-UHFFFAOYSA-N 0 0 221.260 0.363 10 0 BCAERN COC[C@@H]([NH3+])C(=O)[N-]OCc1ccccc1 ZINC000088004684 631485108 /nfs/dbraw/zinc/48/51/08/631485108.db2.gz WLHSSFDXFSCONV-SNVBAGLBSA-N 0 0 224.260 0.208 10 0 BCAERN C[NH2+][C@H](C)C[N-]C(=O)C(F)(F)C(F)F ZINC000234425100 631513166 /nfs/dbraw/zinc/51/31/66/631513166.db2.gz ICBUBJIMZVDSDO-SCSAIBSYSA-N 0 0 216.178 0.611 10 0 BCAERN O=C(O[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H]1C1CC1 ZINC000176119571 631570652 /nfs/dbraw/zinc/57/06/52/631570652.db2.gz JXKZMCZJIXQLJH-KXUCPTDWSA-N 0 0 244.312 0.763 10 0 BCAERN COC(=O)[C@H](N)COCC(F)(F)F ZINC000045506379 631839183 /nfs/dbraw/zinc/83/91/83/631839183.db2.gz XRGQDJYIRYVQFM-SCSAIBSYSA-N 0 0 201.144 0.066 10 0 BCAERN CC(C)[C@H](C)NC(=O)Cn1ccc(N)n1 ZINC000049308499 631871606 /nfs/dbraw/zinc/87/16/06/631871606.db2.gz POOVOBJGPRDLDQ-QMMMGPOBSA-N 0 0 210.281 0.626 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)C1CC(F)(F)C1 ZINC000306976198 631886248 /nfs/dbraw/zinc/88/62/48/631886248.db2.gz AEVXCVRNKGGXGK-PHDIDXHHSA-N 0 0 207.220 0.917 10 0 BCAERN CCC(=O)CCN1CCS(=O)(=O)[C@H](C)[C@@H]1C ZINC000190240640 631972586 /nfs/dbraw/zinc/97/25/86/631972586.db2.gz KUZXBMBRUJDXCH-VHSXEESVSA-N 0 0 247.360 0.863 10 0 BCAERN COC(=O)N1CC(NC(=O)N[C@@H](C)C(C)C)C1 ZINC000178649164 631991113 /nfs/dbraw/zinc/99/11/13/631991113.db2.gz UJKRKCNYBDKMMZ-QMMMGPOBSA-N 0 0 243.307 0.781 10 0 BCAERN COc1ncc([C@@H]([NH3+])CC(=O)[O-])s1 ZINC000075068459 632030654 /nfs/dbraw/zinc/03/06/54/632030654.db2.gz KLXWLRXSGSFOOI-BYPYZUCNSA-N 0 0 202.235 0.626 10 0 BCAERN Cc1cc(C)n(CCn2cc(N)cn2)n1 ZINC000050614944 632039070 /nfs/dbraw/zinc/03/90/70/632039070.db2.gz RAZUDKSHROTXPT-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN Cn1cc(/C=C/C(=O)NCC2CC(O)C2)cn1 ZINC000091525185 632049072 /nfs/dbraw/zinc/04/90/72/632049072.db2.gz LYSFYMASQYIDGN-NSCUHMNNSA-N 0 0 235.287 0.320 10 0 BCAERN CN(C)C(=O)c1cc(NCC2CC(O)C2)ccn1 ZINC000091525154 632049366 /nfs/dbraw/zinc/04/93/66/632049366.db2.gz PWSVGJIAKLALQV-UHFFFAOYSA-N 0 0 249.314 0.966 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@@H]([NH3+])CC(=O)[O-] ZINC000059161594 635708643 /nfs/dbraw/zinc/70/86/43/635708643.db2.gz WXLFXYHUIHDMMU-BQBZGAKWSA-N 0 0 232.280 0.702 10 0 BCAERN CN(CCO)C(=O)c1cnc2nsnc2c1 ZINC000222609430 635732385 /nfs/dbraw/zinc/73/23/85/635732385.db2.gz UQHSMUWILUBHDY-UHFFFAOYSA-N 0 0 238.272 0.151 10 0 BCAERN CCc1c(N)n(C)nc1-c1nccn1C ZINC000168771347 632495530 /nfs/dbraw/zinc/49/55/30/632495530.db2.gz KEDCZCGKTNGIEH-UHFFFAOYSA-N 0 0 205.265 0.965 10 0 BCAERN C[C@H](O)[C@H](C)Nc1nccn2cnnc12 ZINC000309051034 632629628 /nfs/dbraw/zinc/62/96/28/632629628.db2.gz RCQXWZKJDAUCGN-BQBZGAKWSA-N 0 0 207.237 0.306 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@H](C)C(=O)OC ZINC000309149075 632648217 /nfs/dbraw/zinc/64/82/17/632648217.db2.gz OEVTWBKNNLEOEU-IWSPIJDZSA-N 0 0 229.276 0.479 10 0 BCAERN CC[NH2+][C@@H](Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928141 632766251 /nfs/dbraw/zinc/76/62/51/632766251.db2.gz CTTULOJMAQPMIS-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN CCCCOC(=O)[C@H](C)SC[C@@H](O)CO ZINC000177449306 632824307 /nfs/dbraw/zinc/82/43/07/632824307.db2.gz NRALZLDIELNDRJ-IUCAKERBSA-N 0 0 236.333 0.805 10 0 BCAERN O=C(NCC1CC(O)C1)C(F)(F)C(F)F ZINC000236487573 632948000 /nfs/dbraw/zinc/94/80/00/632948000.db2.gz CZVPIQDUIUVRLT-UHFFFAOYSA-N 0 0 229.173 0.774 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cc(N)nc(Cl)c1 ZINC000309402383 633018864 /nfs/dbraw/zinc/01/88/64/633018864.db2.gz VKXWBJLVVIPQKG-NTSWFWBYSA-N 0 0 243.694 0.816 10 0 BCAERN Cn1cc([C@@H]2CCC[C@H](C(=O)[O-])[NH2+]2)cn1 ZINC000163976258 635894360 /nfs/dbraw/zinc/89/43/60/635894360.db2.gz MYNNFOLLFJWMTH-DTWKUNHWSA-N 0 0 209.249 0.688 10 0 BCAERN COC(=O)c1cnc(N[C@@H](C)[C@@H](C)O)nc1 ZINC000309458122 633090167 /nfs/dbraw/zinc/09/01/67/633090167.db2.gz NCSKGVSPLZLMOJ-NKWVEPMBSA-N 0 0 225.248 0.444 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)[C@@H](C)OC)C[C@@H]1C ZINC000168824561 633150316 /nfs/dbraw/zinc/15/03/16/633150316.db2.gz WQOHPEWSKZZRRS-DJLDLDEBSA-N 0 0 229.276 0.289 10 0 BCAERN COC(=O)c1cccc(N[C@@H]2C[C@H]2CO)n1 ZINC000309493732 633178681 /nfs/dbraw/zinc/17/86/81/633178681.db2.gz XVBYAMHSEJEQFV-IONNQARKSA-N 0 0 222.244 0.661 10 0 BCAERN C[C@@H](OC(=O)[C@@H]1CNC(=O)C1)C(F)(F)F ZINC000174911029 633763989 /nfs/dbraw/zinc/76/39/89/633763989.db2.gz MBFNGEQDSQFPNB-UHNVWZDZSA-N 0 0 225.166 0.617 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1ccc(N)cc1 ZINC000309432946 633915946 /nfs/dbraw/zinc/91/59/46/633915946.db2.gz ZODLBETTXGCSCR-JGVFFNPUSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1nc2ccc(N[C@@H](C)[C@@H](C)O)nn2n1 ZINC000309923875 633945073 /nfs/dbraw/zinc/94/50/73/633945073.db2.gz UJXJECSARFVWLS-NKWVEPMBSA-N 0 0 221.264 0.614 10 0 BCAERN CCC[C@@H](C(=O)[N-]OCCOCC)[NH+](C)C ZINC000184828714 634020861 /nfs/dbraw/zinc/02/08/61/634020861.db2.gz OZUYJBIHZZEKBH-JTQLQIEISA-N 0 0 232.324 0.801 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)N(C)[C@@H]1COC[C@H]1O ZINC000329372532 634030807 /nfs/dbraw/zinc/03/08/07/634030807.db2.gz KJFPCCAXKFBUMK-UKKRHICBSA-N 0 0 243.303 0.020 10 0 BCAERN C[C@@H](Nc1ncnc2c1ncn2C)[C@H](C)O ZINC000309901966 634038745 /nfs/dbraw/zinc/03/87/45/634038745.db2.gz IEGKVUCEWYXFGI-RQJHMYQMSA-N 0 0 221.264 0.545 10 0 BCAERN CCC[C@H](C(=O)[N-]OC[C@H]1CCOC1)[NH+](C)C ZINC000189255951 634174920 /nfs/dbraw/zinc/17/49/20/634174920.db2.gz BYTWJPGUVTTYEV-WDEREUQCSA-N 0 0 244.335 0.801 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1COCCO1 ZINC000190754137 634193242 /nfs/dbraw/zinc/19/32/42/634193242.db2.gz FEKYSELKQQQOHL-IUCAKERBSA-N 0 0 218.249 0.370 10 0 BCAERN Cc1ncc([C@@H]2C[NH2+]C[C@@H]2C(=O)[O-])s1 ZINC000082372657 634226372 /nfs/dbraw/zinc/22/63/72/634226372.db2.gz LGHYAUNVJDAMSE-RQJHMYQMSA-N 0 0 212.274 0.839 10 0 BCAERN COC(=O)N[C@@H](C(=O)NCCCCO)C(C)C ZINC000194999535 634346219 /nfs/dbraw/zinc/34/62/19/634346219.db2.gz AZHSCRZVLQIAIT-SECBINFHSA-N 0 0 246.307 0.256 10 0 BCAERN [NH3+][C@H](Cc1coc(Br)c1)C(=O)[O-] ZINC000083333396 635209646 /nfs/dbraw/zinc/20/96/46/635209646.db2.gz WUGJTUVXFXSIEZ-RXMQYKEDSA-N 0 0 234.049 0.997 10 0 BCAERN O=C([C@H]1CSC(=O)N1)N1CC[C@@H](CCO)C1 ZINC000162957329 635241187 /nfs/dbraw/zinc/24/11/87/635241187.db2.gz JQRDWKZBANJMDE-JGVFFNPUSA-N 0 0 244.316 0.042 10 0 BCAERN Cc1cn2nc(N[C@H](C)[C@H](C)O)sc2n1 ZINC000336756646 635281366 /nfs/dbraw/zinc/28/13/66/635281366.db2.gz IWYYDYBSYRHZJU-RQJHMYQMSA-N 0 0 226.305 0.702 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncnc2nc[nH]c21 ZINC000336756156 635282970 /nfs/dbraw/zinc/28/29/70/635282970.db2.gz IMLPFUHPTZZCMI-WDSKDSINSA-N 0 0 207.237 0.534 10 0 BCAERN C[C@@H](Nc1ncnc2c1cnn2C)[C@H](C)O ZINC000336776610 635286576 /nfs/dbraw/zinc/28/65/76/635286576.db2.gz GDNFTWFXUYVSMB-RQJHMYQMSA-N 0 0 221.264 0.545 10 0 BCAERN C[C@@H](Nc1ccnc(N(C)C)n1)[C@H](C)O ZINC000336753483 635287997 /nfs/dbraw/zinc/28/79/97/635287997.db2.gz GRYIRALPDHXGEA-SFYZADRCSA-N 0 0 210.281 0.146 10 0 BCAERN Cc1nnc2ccc(N[C@H](C)[C@H](C)O)nn12 ZINC000336777948 635288048 /nfs/dbraw/zinc/28/80/48/635288048.db2.gz JYJVIVHWCHRWLD-RQJHMYQMSA-N 0 0 221.264 0.036 10 0 BCAERN C=CC(=O)N[C@@H]1CC(=O)N2CCCC[C@H]12 ZINC000888098610 635376688 /nfs/dbraw/zinc/37/66/88/635376688.db2.gz QCFKYFHRNOIDFQ-RKDXNWHRSA-N 0 0 208.261 0.442 10 0 BCAERN CCOC(=O)NCC(=O)N[C@H]1CCCC[C@H]1O ZINC000179060011 636261270 /nfs/dbraw/zinc/26/12/70/636261270.db2.gz KBCOJMITKXIYIX-DTWKUNHWSA-N 0 0 244.291 0.152 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H]1CCOC[C@@H]1C ZINC000346380140 636272591 /nfs/dbraw/zinc/27/25/91/636272591.db2.gz CUBUINUXVJJXLA-AATLWQCWSA-N 0 0 215.293 0.545 10 0 BCAERN CNS(=O)(=O)c1occc1-c1cnn(C)c1 ZINC000675054314 636368318 /nfs/dbraw/zinc/36/83/18/636368318.db2.gz GCVSIOADMBPDBU-UHFFFAOYSA-N 0 0 241.272 0.588 10 0 BCAERN OC[C@H]1COCCN1C/C(Cl)=C\Cl ZINC000228685868 636531583 /nfs/dbraw/zinc/53/15/83/636531583.db2.gz FBFUKERFQSKMOS-DKCNVOGISA-N 0 0 226.103 0.999 10 0 BCAERN C/C=C/C=C\C(=O)N1CCOC[C@H]1CO ZINC000228671523 636532447 /nfs/dbraw/zinc/53/24/47/636532447.db2.gz UYAZFUVYYNNODO-RXMSJDEBSA-N 0 0 211.261 0.338 10 0 BCAERN O=C(N[C@@H]1CCCC[C@H]1CO)C1=COCCO1 ZINC000179231356 636761867 /nfs/dbraw/zinc/76/18/67/636761867.db2.gz DRQJYQRHDSDIAL-VHSXEESVSA-N 0 0 241.287 0.542 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ccc(C(=O)N(C)C)cn1 ZINC000343804853 636778266 /nfs/dbraw/zinc/77/82/66/636778266.db2.gz KAKNUMRUIOTCTC-IUCAKERBSA-N 0 0 237.303 0.965 10 0 BCAERN NCc1nc(C(=O)N[C@@H]2CCCOC2)cs1 ZINC000085545566 636877903 /nfs/dbraw/zinc/87/79/03/636877903.db2.gz JTUUJFKISDVDOD-SSDOTTSWSA-N 0 0 241.316 0.511 10 0 BCAERN C[C@H]1COCCN1C(=O)CCc1c[nH]cn1 ZINC000344154223 636891784 /nfs/dbraw/zinc/89/17/84/636891784.db2.gz GXTOBSOETXPOKN-VIFPVBQESA-N 0 0 223.276 0.590 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1cccc(F)c1 ZINC000344886949 636996912 /nfs/dbraw/zinc/99/69/12/636996912.db2.gz HIAQMWVEMZLTLG-YUMQZZPRSA-N 0 0 247.291 0.873 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1cccnc1 ZINC000344894296 636998703 /nfs/dbraw/zinc/99/87/03/636998703.db2.gz FNFISFLNWJGJIY-YUMQZZPRSA-N 0 0 230.289 0.129 10 0 BCAERN CC[C@](C)(OC)C(=O)N[C@H](C)[C@@H](C)O ZINC000346359202 637089438 /nfs/dbraw/zinc/08/94/38/637089438.db2.gz AGUPNXBVHUIDJW-MRTMQBJTSA-N 0 0 203.282 0.687 10 0 BCAERN C[C@@H](NC(=O)Cc1ccc(O)cc1)[C@H](C)O ZINC000346364297 637090893 /nfs/dbraw/zinc/09/08/93/637090893.db2.gz CIUOKSGNCXGLMT-BDAKNGLRSA-N 0 0 223.272 0.820 10 0 BCAERN C[C@@H](NC(=O)C[C@H]1CCCO1)[C@H](C)O ZINC000346361202 637091026 /nfs/dbraw/zinc/09/10/26/637091026.db2.gz BKGOCELKOZGRFC-HRDYMLBCSA-N 0 0 201.266 0.441 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)CC[C@H]1CCOC1 ZINC000346381179 637094502 /nfs/dbraw/zinc/09/45/02/637094502.db2.gz DCAKYVGMTLGPQZ-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN COCc1cc(C(=O)N[C@H](C)[C@H](C)O)no1 ZINC000346390611 637097538 /nfs/dbraw/zinc/09/75/38/637097538.db2.gz UDYINCVRLQKNHM-RQJHMYQMSA-N 0 0 228.248 0.320 10 0 BCAERN Cc1cc(C(=O)N[C@H](C)[C@@H](C)O)ccn1 ZINC000346408785 637108411 /nfs/dbraw/zinc/10/84/11/637108411.db2.gz OXJRBCJPUVCIJA-RKDXNWHRSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1ccc(=O)[nH]c1 ZINC000346410720 637110423 /nfs/dbraw/zinc/11/04/23/637110423.db2.gz MSGLQMQFNLYRNZ-RNFRBKRXSA-N 0 0 210.233 0.286 10 0 BCAERN CC(=O)NCCCCCC(=O)N[C@@H](C)[C@H](C)O ZINC000346416949 637112769 /nfs/dbraw/zinc/11/27/69/637112769.db2.gz SRDUIMYXANEVHY-UWVGGRQHSA-N 0 0 244.335 0.568 10 0 BCAERN CCOCCCC(=O)N[C@H](C)[C@H](C)O ZINC000346444251 637139902 /nfs/dbraw/zinc/13/99/02/637139902.db2.gz GKGKWQQIHVHYCS-BDAKNGLRSA-N 0 0 203.282 0.689 10 0 BCAERN C[C@@H](NC(=O)c1ccc2c(c1)OCO2)[C@H](C)O ZINC000346451860 637142646 /nfs/dbraw/zinc/14/26/46/637142646.db2.gz JUMWGUKEQWTWLC-SFYZADRCSA-N 0 0 237.255 0.914 10 0 BCAERN CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)[C@H](C)O ZINC000346446733 637142693 /nfs/dbraw/zinc/14/26/93/637142693.db2.gz HQLKFQHXSNUIGU-ATZCPNFKSA-N 0 0 244.335 0.423 10 0 BCAERN Cc1cc(C)n(CC(=O)N[C@H](C)[C@H](C)O)n1 ZINC000346486256 637159194 /nfs/dbraw/zinc/15/91/94/637159194.db2.gz VYPQMLHDSWTHOC-ZJUUUORDSA-N 0 0 225.292 0.385 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cnn2ccccc12 ZINC000346527377 637161561 /nfs/dbraw/zinc/16/15/61/637161561.db2.gz UEDROYBUWKIAMF-IUCAKERBSA-N 0 0 233.271 0.833 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346524271 637165731 /nfs/dbraw/zinc/16/57/31/637165731.db2.gz SSDJCNVTJLINIA-CBAPKCEASA-N 0 0 208.261 0.889 10 0 BCAERN C[C@@H](O)[C@H]1CCN(C(=O)n2ccnc2)C1 ZINC000163080677 637349900 /nfs/dbraw/zinc/34/99/00/637349900.db2.gz BNFHWCKZJRVSLQ-BDAKNGLRSA-N 0 0 209.249 0.554 10 0 BCAERN CCn1cncc(NC(=O)[C@@H]2CCOC2)c1=O ZINC000906019241 638023027 /nfs/dbraw/zinc/02/30/27/638023027.db2.gz SRRBZFRGQIHGME-MRVPVSSYSA-N 0 0 237.259 0.238 10 0 BCAERN CCn1cncc(NC(=O)[C@H]2CCOC2)c1=O ZINC000906019247 638023864 /nfs/dbraw/zinc/02/38/64/638023864.db2.gz SRRBZFRGQIHGME-QMMMGPOBSA-N 0 0 237.259 0.238 10 0 BCAERN C[C@H](CNC(=O)[C@H]1COCCN1)C(C)(C)C ZINC000149228929 638240679 /nfs/dbraw/zinc/24/06/79/638240679.db2.gz YOGOQOXRNBTODK-NXEZZACHSA-N 0 0 228.336 0.773 10 0 BCAERN Cc1c(F)cccc1NC(=O)[C@H](N)CC(N)=O ZINC000043322065 638244411 /nfs/dbraw/zinc/24/44/11/638244411.db2.gz CQPFRPBYESMURY-MRVPVSSYSA-N 0 0 239.250 0.275 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@@H]1n1cccn1)c1ccoc1 ZINC000909159453 639159939 /nfs/dbraw/zinc/15/99/39/639159939.db2.gz HJIWLKNOLAUYJM-OUAUKWLOSA-N 0 0 247.254 0.580 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)[C@@H]1n1cccn1)c1ccoc1 ZINC000909159451 639160004 /nfs/dbraw/zinc/16/00/04/639160004.db2.gz HJIWLKNOLAUYJM-GMTAPVOTSA-N 0 0 247.254 0.580 10 0 BCAERN O=C(C=C1CCC1)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909173268 639162589 /nfs/dbraw/zinc/16/25/89/639162589.db2.gz NMLRWKNFMKTCEB-NTZNESFSSA-N 0 0 247.298 0.784 10 0 BCAERN O=C(N[C@@H]1C[C@H](O)[C@@H]1n1cccn1)[C@H]1CC12CC2 ZINC000909196463 639170781 /nfs/dbraw/zinc/17/07/81/639170781.db2.gz RLQIOZUOWRVZTR-CHWFTXMASA-N 0 0 247.298 0.474 10 0 BCAERN Cc1ccnc(CNC(=O)C[C@@H](O)C(C)C)n1 ZINC000911007350 639564245 /nfs/dbraw/zinc/56/42/45/639564245.db2.gz OYYDEEBGOVVKQB-SNVBAGLBSA-N 0 0 237.303 0.808 10 0 BCAERN CCO[C@H](CC)C(=O)N1CCOC[C@H]1CO ZINC000912421766 640064696 /nfs/dbraw/zinc/06/46/96/640064696.db2.gz KDWHQNZOKQARGO-NXEZZACHSA-N 0 0 231.292 0.021 10 0 BCAERN CCCc1nc(-c2cnn(C)c2N)n(C)n1 ZINC000054697378 640303226 /nfs/dbraw/zinc/30/32/26/640303226.db2.gz GPMLRWHNQYPNAI-UHFFFAOYSA-N 0 0 220.280 0.750 10 0 BCAERN C[C@H](C(=O)[O-])N(C)C(=O)C[C@H]([NH3+])C(C)(C)C ZINC000129526809 640374872 /nfs/dbraw/zinc/37/48/72/640374872.db2.gz UYXCSMGVRMQOBQ-SFYZADRCSA-N 0 0 230.308 0.681 10 0 BCAERN C[C@@H](C(=O)[O-])N(C)C(=O)C[C@H]([NH3+])C(C)(C)C ZINC000129526587 640375184 /nfs/dbraw/zinc/37/51/84/640375184.db2.gz UYXCSMGVRMQOBQ-YUMQZZPRSA-N 0 0 230.308 0.681 10 0 BCAERN CC(C)n1nnc(NC(=O)[C@@H]2OCC[C@@H]2C)n1 ZINC000913484740 640375237 /nfs/dbraw/zinc/37/52/37/640375237.db2.gz OMCCUJMXLDVJGM-JGVFFNPUSA-N 0 0 239.279 0.618 10 0 BCAERN O=C([O-])[C@@H]1CCC[C@@H](c2cncnc2)[NH2+]1 ZINC000163956515 640430320 /nfs/dbraw/zinc/43/03/20/640430320.db2.gz LJZVVLKKYAJQFE-IUCAKERBSA-N 0 0 207.233 0.744 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H](C)C(=O)OCC(C)C ZINC000156438646 640452743 /nfs/dbraw/zinc/45/27/43/640452743.db2.gz RQRIJFCYBJUXFE-ZJUUUORDSA-N 0 0 245.319 0.973 10 0 BCAERN CC(C)(C)OCCOCCCS(N)(=O)=O ZINC000156699842 640487918 /nfs/dbraw/zinc/48/79/18/640487918.db2.gz CNAUVVSYHNEWPN-UHFFFAOYSA-N 0 0 239.337 0.497 10 0 BCAERN CCn1nccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000164958855 640524463 /nfs/dbraw/zinc/52/44/63/640524463.db2.gz OSPWNDJAOWBFCY-YUMQZZPRSA-N 0 0 209.249 0.291 10 0 BCAERN O=c1cc(NCC[C@@H]2CCCO2)nc[nH]1 ZINC000165209808 640548815 /nfs/dbraw/zinc/54/88/15/640548815.db2.gz BXRBZIYIERTSNG-QMMMGPOBSA-N 0 0 209.249 0.751 10 0 BCAERN Cc1nc(NCC2CC(O)C2)cc(=O)[nH]1 ZINC000165297824 640554176 /nfs/dbraw/zinc/55/41/76/640554176.db2.gz XQFUWWWKFHJQKD-UHFFFAOYSA-N 0 0 209.249 0.673 10 0 BCAERN O=c1cc(NC[C@@H]2CCC[C@@H]2O)nc[nH]1 ZINC000165293577 640554304 /nfs/dbraw/zinc/55/43/04/640554304.db2.gz YPHROESUAOXZFZ-YUMQZZPRSA-N 0 0 209.249 0.343 10 0 BCAERN CC(=O)NC[C@H](C)OC(=O)[C@@H]1CC[C@H](C)O1 ZINC000157015734 640556265 /nfs/dbraw/zinc/55/62/65/640556265.db2.gz OASPTNXPFBSHQN-NRPADANISA-N 0 0 229.276 0.622 10 0 BCAERN COC(=O)[C@H](N)Cn1cnc2ccccc21 ZINC000045434145 640556904 /nfs/dbraw/zinc/55/69/04/640556904.db2.gz JHNVBQHBXCTZQY-MRVPVSSYSA-N 0 0 219.244 0.537 10 0 BCAERN CCOC(=O)[C@@](C)(Cn1ccnc1C)NC ZINC000045432966 640557452 /nfs/dbraw/zinc/55/74/52/640557452.db2.gz TYSPICNUKHPXIQ-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN Cc1nccn1C[C@@](C)([NH2+]C1CC1)C(=O)[O-] ZINC000045433211 640557534 /nfs/dbraw/zinc/55/75/34/640557534.db2.gz OARKHSTZMBCWNV-LLVKDONJSA-N 0 0 223.276 0.787 10 0 BCAERN CN[C@](C)(CCCn1ccnc1)C(=O)OC ZINC000045431745 640557670 /nfs/dbraw/zinc/55/76/70/640557670.db2.gz LXKARIVEHAVFGO-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CCN[C@@](C)(CCn1ccnc1)C(=O)OC ZINC000045432334 640558103 /nfs/dbraw/zinc/55/81/03/640558103.db2.gz VWPKIQORXQXPJJ-NSHDSACASA-N 0 0 225.292 0.814 10 0 BCAERN COC(=O)[C@](C)(N)Cn1ccnc1C(C)C ZINC000045430849 640558182 /nfs/dbraw/zinc/55/81/82/640558182.db2.gz GKZFCLCUEXQREF-LLVKDONJSA-N 0 0 225.292 0.897 10 0 BCAERN CCc1nccn1CC[C@@](C)([NH2+]C)C(=O)[O-] ZINC000045460643 640565577 /nfs/dbraw/zinc/56/55/77/640565577.db2.gz ITPWUTDHBUOCAX-LLVKDONJSA-N 0 0 225.292 0.898 10 0 BCAERN CC1=NCCN1c1ncnc2c1NC(=O)[C@H](C)N2 ZINC000223977714 640594336 /nfs/dbraw/zinc/59/43/36/640594336.db2.gz FUDSMXRDSVLTSX-LURJTMIESA-N 0 0 246.274 0.468 10 0 BCAERN NC(=O)[C@H]1CCN(C(=O)N2CCCCC2)C1 ZINC000226383168 640758971 /nfs/dbraw/zinc/75/89/71/640758971.db2.gz BJHMNVIFCOZFHK-VIFPVBQESA-N 0 0 225.292 0.400 10 0 BCAERN O=C(c1ccc(F)cn1)N1CCOC[C@@H]1CO ZINC000168554885 640811936 /nfs/dbraw/zinc/81/19/36/640811936.db2.gz HKWVYSNCOYPDLA-VIFPVBQESA-N 0 0 240.234 0.054 10 0 BCAERN Cc1cccnc1C(=O)N1CCOC[C@H]1CO ZINC000168550633 640812839 /nfs/dbraw/zinc/81/28/39/640812839.db2.gz OPAVUPNSTIQGRS-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN CO[C@H](c1noc([C@@H]2COCCN2)n1)C1CC1 ZINC000227333054 640827755 /nfs/dbraw/zinc/82/77/55/640827755.db2.gz FGIJTUJAZZIRQT-IUCAKERBSA-N 0 0 239.275 0.828 10 0 BCAERN COCCNCc1nc([C@H](OC)C2CC2)no1 ZINC000227329005 640827963 /nfs/dbraw/zinc/82/79/63/640827963.db2.gz NIOMXSORIMQOLO-SNVBAGLBSA-N 0 0 241.291 0.903 10 0 BCAERN CCCCOC[C@@H](O)Cn1cc([C@H](C)O)nn1 ZINC000227913739 640854087 /nfs/dbraw/zinc/85/40/87/640854087.db2.gz RHVGREUPDQOTBR-UWVGGRQHSA-N 0 0 243.307 0.509 10 0 BCAERN C[C@H](NC(=O)n1ccnc1)C(=O)NC(C)(C)C ZINC000227991600 640854882 /nfs/dbraw/zinc/85/48/82/640854882.db2.gz TWTOKKPMMVXUBX-QMMMGPOBSA-N 0 0 238.291 0.744 10 0 BCAERN O=c1cc(N2CC[C@]3(O)CCCC[C@H]3C2)nc[nH]1 ZINC000229198087 640933258 /nfs/dbraw/zinc/93/32/58/640933258.db2.gz ZJBSYCPREYYOCX-GXFFZTMASA-N 0 0 249.314 0.901 10 0 BCAERN c1nc(-c2noc([C@@H]3COCCN3)n2)cs1 ZINC000087588764 640934336 /nfs/dbraw/zinc/93/43/36/640934336.db2.gz RTYKUNLTLNLMPB-LURJTMIESA-N 0 0 238.272 0.854 10 0 BCAERN CN(c1csc(C=O)c1)[C@H]1COC[C@H]1O ZINC000675063986 640958442 /nfs/dbraw/zinc/95/84/42/640958442.db2.gz CZHFMFKTWHEHMU-VHSXEESVSA-N 0 0 227.285 0.757 10 0 BCAERN CC1(C)CCCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000087657923 640959525 /nfs/dbraw/zinc/95/95/25/640959525.db2.gz HADGIDOEZFPHQQ-SECBINFHSA-N 0 0 241.335 0.228 10 0 BCAERN CCOCCOC(=O)[C@H]1C[C@@H]1C(=O)OC ZINC000171229070 640964845 /nfs/dbraw/zinc/96/48/45/640964845.db2.gz JOJYWBRCOSDPDZ-YUMQZZPRSA-N 0 0 216.233 0.375 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCCn1cccn1 ZINC000171228482 640964921 /nfs/dbraw/zinc/96/49/21/640964921.db2.gz MFGWWSIOIOVNDK-BDAKNGLRSA-N 0 0 238.243 0.235 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCc1cnn(C)c1 ZINC000171229524 640965021 /nfs/dbraw/zinc/96/50/21/640965021.db2.gz JHOOIAFMGGBKSD-RKDXNWHRSA-N 0 0 238.243 0.272 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCCn1cccn1 ZINC000171228487 640965943 /nfs/dbraw/zinc/96/59/43/640965943.db2.gz MFGWWSIOIOVNDK-IUCAKERBSA-N 0 0 238.243 0.235 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC1(C)COC1 ZINC000171371881 640973011 /nfs/dbraw/zinc/97/30/11/640973011.db2.gz GDYKMHQMVDNACW-JGVFFNPUSA-N 0 0 228.244 0.375 10 0 BCAERN O=C(OCCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000171483000 640978661 /nfs/dbraw/zinc/97/86/61/640978661.db2.gz NYBTUHPSDSPJNH-LLVKDONJSA-N 0 0 233.267 0.908 10 0 BCAERN CC(C)[NH2+][C@H](CCn1cccn1)C(=O)[O-] ZINC000062535645 641057881 /nfs/dbraw/zinc/05/78/81/641057881.db2.gz IUUWZRALYBTCFI-SECBINFHSA-N 0 0 211.265 0.724 10 0 BCAERN CC[NH2+][C@H](CCn1nc(C)cc1C)C(=O)[O-] ZINC000062535240 641057904 /nfs/dbraw/zinc/05/79/04/641057904.db2.gz OBSIKANIKNHMIY-SNVBAGLBSA-N 0 0 225.292 0.953 10 0 BCAERN COC(=O)[C@@H](CCn1ccnc1)NC(C)C ZINC000062534963 641058172 /nfs/dbraw/zinc/05/81/72/641058172.db2.gz MUUTVEBRDIHDFG-SNVBAGLBSA-N 0 0 225.292 0.813 10 0 BCAERN CCN[C@H](CCn1ccnc1)C(=O)OC ZINC000062534884 641058369 /nfs/dbraw/zinc/05/83/69/641058369.db2.gz LJEVGURIIKTQPP-SECBINFHSA-N 0 0 211.265 0.424 10 0 BCAERN CC[NH2+][C@@H](CCn1nc(C)cc1C)C(=O)[O-] ZINC000062535236 641058447 /nfs/dbraw/zinc/05/84/47/641058447.db2.gz OBSIKANIKNHMIY-JTQLQIEISA-N 0 0 225.292 0.953 10 0 BCAERN COC(=O)[C@@H](CCn1cccn1)NC1CC1 ZINC000062535591 641058492 /nfs/dbraw/zinc/05/84/92/641058492.db2.gz MWPFCTBRAJUQNK-SNVBAGLBSA-N 0 0 223.276 0.567 10 0 BCAERN CC[NH2+][C@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536115 641059008 /nfs/dbraw/zinc/05/90/08/641059008.db2.gz YZSFZSCERHOJOX-MRVPVSSYSA-N 0 0 231.683 0.989 10 0 BCAERN CCN[C@H](CCn1cncn1)C(=O)OCC ZINC000062535717 641059469 /nfs/dbraw/zinc/05/94/69/641059469.db2.gz KPTABHXMJPSPNU-SECBINFHSA-N 0 0 226.280 0.209 10 0 BCAERN CC[NH2+][C@@H](CCn1nc(C)nc1C)C(=O)[O-] ZINC000062536962 641059613 /nfs/dbraw/zinc/05/96/13/641059613.db2.gz WBOJSCNZVRLKOR-VIFPVBQESA-N 0 0 226.280 0.348 10 0 BCAERN CC[C@H](C)NC(=O)[C@@H]1COC(=O)N1C ZINC000062618270 641065299 /nfs/dbraw/zinc/06/52/99/641065299.db2.gz CZGXEEGUKYLTLQ-BQBZGAKWSA-N 0 0 200.238 0.352 10 0 BCAERN CC(C)CNC(=O)[C@H]1COC(=O)N1C ZINC000062618137 641065891 /nfs/dbraw/zinc/06/58/91/641065891.db2.gz CGAWLIHGULSCIT-SSDOTTSWSA-N 0 0 200.238 0.209 10 0 BCAERN CCCCN(C)C(=O)[C@H]1COC(=O)N1C ZINC000062634390 641066535 /nfs/dbraw/zinc/06/65/35/641066535.db2.gz DIRPIWZUQVJUPR-MRVPVSSYSA-N 0 0 214.265 0.696 10 0 BCAERN CCCOCC(=O)NC1CC(OC)C1 ZINC000230629777 641073842 /nfs/dbraw/zinc/07/38/42/641073842.db2.gz PWRBFXVNQRWOFM-UHFFFAOYSA-N 0 0 201.266 0.707 10 0 BCAERN COC[C@@H](C)NC(=S)NC1CC(OC)C1 ZINC000230688357 641086582 /nfs/dbraw/zinc/08/65/82/641086582.db2.gz OSDOITNIZOQVHQ-AFPNSQJFSA-N 0 0 232.349 0.663 10 0 BCAERN COC[C@H](C)C(=O)NC(C)(C)CC(=O)OC ZINC000172788143 641109779 /nfs/dbraw/zinc/10/97/79/641109779.db2.gz QPJQJPZMONKLBM-QMMMGPOBSA-N 0 0 231.292 0.727 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc(F)cc1N ZINC000062822452 641095626 /nfs/dbraw/zinc/09/56/26/641095626.db2.gz SFACNMGDDICVJC-UHFFFAOYSA-N 0 0 239.250 0.226 10 0 BCAERN COC(C)(C)CC(=O)N1CCOC[C@H]1CO ZINC000230941507 641117944 /nfs/dbraw/zinc/11/79/44/641117944.db2.gz QDFWHUHSLAXYSX-SECBINFHSA-N 0 0 231.292 0.021 10 0 BCAERN COC(=O)CCCn1cccc(N)c1=O ZINC000050445620 641150852 /nfs/dbraw/zinc/15/08/52/641150852.db2.gz HNOQXFWHKDQSLL-UHFFFAOYSA-N 0 0 210.233 0.384 10 0 BCAERN OC[C@@H]1CN(Cc2cnc(Cl)cn2)CCO1 ZINC000231283507 641154024 /nfs/dbraw/zinc/15/40/24/641154024.db2.gz QNHIFYBIIAORHE-VIFPVBQESA-N 0 0 243.694 0.323 10 0 BCAERN OC[C@H]1CN(Cc2cnc(Cl)cn2)CCO1 ZINC000231283516 641154916 /nfs/dbraw/zinc/15/49/16/641154916.db2.gz QNHIFYBIIAORHE-SECBINFHSA-N 0 0 243.694 0.323 10 0 BCAERN C[C@H](O)C1CCN(CN2C[C@H](C)CC2=O)CC1 ZINC000173359037 641172232 /nfs/dbraw/zinc/17/22/32/641172232.db2.gz KEDKUZIODVOKME-MNOVXSKESA-N 0 0 240.347 0.905 10 0 BCAERN CC(=O)[C@H]1CCCN(Cc2cn(C)nn2)C1 ZINC000232617246 641306745 /nfs/dbraw/zinc/30/67/45/641306745.db2.gz QDTQYJMEKRFYTM-JTQLQIEISA-N 0 0 222.292 0.616 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCCOC2)nc1 ZINC000088137847 641317331 /nfs/dbraw/zinc/31/73/31/641317331.db2.gz XSHUBXGQVIMYQI-SECBINFHSA-N 0 0 221.260 0.573 10 0 BCAERN Nc1ccc(C(=O)N[C@H]2CCCOC2)nc1 ZINC000088137849 641317682 /nfs/dbraw/zinc/31/76/82/641317682.db2.gz XSHUBXGQVIMYQI-VIFPVBQESA-N 0 0 221.260 0.573 10 0 BCAERN CC(C)C(=O)N1CCn2nc(N)cc2C1 ZINC000219957447 641366448 /nfs/dbraw/zinc/36/64/48/641366448.db2.gz UWKWWPHOMZGGLN-UHFFFAOYSA-N 0 0 208.265 0.464 10 0 BCAERN CC[C@@H]1OCCC[C@@H]1C(=O)Nc1cn[nH]n1 ZINC000935597157 641441228 /nfs/dbraw/zinc/44/12/28/641441228.db2.gz IFKKNZHWHZMOSX-YUMQZZPRSA-N 0 0 224.264 0.948 10 0 BCAERN CCN(CCO)C(=O)[C@H](NC(=O)OC)C(C)C ZINC000151725580 641459188 /nfs/dbraw/zinc/45/91/88/641459188.db2.gz IVFLTPIFZQEWIK-SECBINFHSA-N 0 0 246.307 0.208 10 0 BCAERN CCOC(=O)CCNC(=O)n1ccnc1 ZINC000041679310 641545644 /nfs/dbraw/zinc/54/56/44/641545644.db2.gz NOLHYIRUETWEHS-UHFFFAOYSA-N 0 0 211.221 0.394 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCC3(C2)OCCO3)O1 ZINC000152388965 641566263 /nfs/dbraw/zinc/56/62/63/641566263.db2.gz VWPKNTXFLOOQSY-UWVGGRQHSA-N 0 0 241.287 0.529 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC3(C2)OCCO3)O1 ZINC000152388892 641566505 /nfs/dbraw/zinc/56/65/05/641566505.db2.gz VWPKNTXFLOOQSY-ZJUUUORDSA-N 0 0 241.287 0.529 10 0 BCAERN COC(=O)NCC(=O)NC[C@@H]1CCCC[C@H]1O ZINC000155449147 641570430 /nfs/dbraw/zinc/57/04/30/641570430.db2.gz AEGBXRAYMPRWQR-DTWKUNHWSA-N 0 0 244.291 0.010 10 0 BCAERN COC(=O)NCC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000155448936 641570817 /nfs/dbraw/zinc/57/08/17/641570817.db2.gz AEGBXRAYMPRWQR-IUCAKERBSA-N 0 0 244.291 0.010 10 0 BCAERN CC(=O)N[C@@H](C)C(=O)O[C@@H](C)C1CCOCC1 ZINC000156085949 641592439 /nfs/dbraw/zinc/59/24/39/641592439.db2.gz KFZZJHVKQLHSTQ-IUCAKERBSA-N 0 0 243.303 0.869 10 0 BCAERN Cc1nc(C)c(C[C@H]([NH3+])C(=O)[O-])s1 ZINC000044284985 641592720 /nfs/dbraw/zinc/59/27/20/641592720.db2.gz NPVXDTNPWCLSDB-LURJTMIESA-N 0 0 200.263 0.714 10 0 BCAERN COC(=O)C1(C(=O)O[C@H](C)[C@H]2CCOC2)CC1 ZINC000156095516 641593530 /nfs/dbraw/zinc/59/35/30/641593530.db2.gz IPMIDYRWGSSSGG-BDAKNGLRSA-N 0 0 242.271 0.908 10 0 BCAERN COCCONC[C@H](O)COCc1ccco1 ZINC000156096666 641593663 /nfs/dbraw/zinc/59/36/63/641593663.db2.gz SSNOOECIUGWZGE-JTQLQIEISA-N 0 0 245.275 0.325 10 0 BCAERN Cn1ncc(Br)c1C[C@H]([NH3+])C(=O)[O-] ZINC000044289115 641595237 /nfs/dbraw/zinc/59/52/37/641595237.db2.gz YYNMNICSGYEBPT-YFKPBYRVSA-N 0 0 248.080 0.137 10 0 BCAERN CCOC(=O)[C@@](C)(CCn1cncn1)NC ZINC000045435877 641613212 /nfs/dbraw/zinc/61/32/12/641613212.db2.gz WJLHQONTIQOERW-SNVBAGLBSA-N 0 0 226.280 0.209 10 0 BCAERN OC[C@H]1COCCN1c1nc(Cl)cs1 ZINC000159135454 641668218 /nfs/dbraw/zinc/66/82/18/641668218.db2.gz HVAUQMCWJMGOFL-LURJTMIESA-N 0 0 234.708 0.994 10 0 BCAERN Cc1ccc(C(=O)N2CCOC[C@@H]2CO)s1 ZINC000159155990 641668598 /nfs/dbraw/zinc/66/85/98/641668598.db2.gz WXSOBTMCZXCACZ-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN Cc1cscc1C(=O)N1CCOC[C@@H]1CO ZINC000159160313 641669523 /nfs/dbraw/zinc/66/95/23/641669523.db2.gz GHPXNUJHBVVIOH-VIFPVBQESA-N 0 0 241.312 0.890 10 0 BCAERN O=C([C@@H]1CCCS1)N1CCOC[C@@H]1CO ZINC000159164970 641670026 /nfs/dbraw/zinc/67/00/26/641670026.db2.gz WUTYRZPJZILPDF-IUCAKERBSA-N 0 0 231.317 0.102 10 0 BCAERN CC[C@@H](C)C(=O)N1CCOC[C@H]1CO ZINC000159165680 641670651 /nfs/dbraw/zinc/67/06/51/641670651.db2.gz INQDQBMWBJXSQN-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN Cc1ncsc1C(=O)N1CCOC[C@H]1CO ZINC000159175229 641670814 /nfs/dbraw/zinc/67/08/14/641670814.db2.gz PYEISDDUQSQBEI-MRVPVSSYSA-N 0 0 242.300 0.285 10 0 BCAERN C[S@@](=O)CCN1CCN2CCCC[C@@H]2C1 ZINC000229283415 641754154 /nfs/dbraw/zinc/75/41/54/641754154.db2.gz ALCWGRICVSOSSG-IAQYHMDHSA-N 0 0 230.377 0.535 10 0 BCAERN CCN1CCC[C@@H]([NH2+][C@H](C)C(=O)[O-])C1 ZINC000250363547 641756179 /nfs/dbraw/zinc/75/61/79/641756179.db2.gz UJSSYCHRGFBSEN-RKDXNWHRSA-N 0 0 200.282 0.533 10 0 BCAERN CCN1CCC[C@H]([NH2+][C@H](C)C(=O)[O-])C1 ZINC000250363546 641756679 /nfs/dbraw/zinc/75/66/79/641756679.db2.gz UJSSYCHRGFBSEN-BDAKNGLRSA-N 0 0 200.282 0.533 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@H]1CCCC[C@@H]1CO ZINC000189304605 641802137 /nfs/dbraw/zinc/80/21/37/641802137.db2.gz BKLDQPQYHWNTDL-BDAKNGLRSA-N 0 0 238.291 0.394 10 0 BCAERN CN1C[C@H](CNC(=O)N2CCCCC2)CC1=O ZINC000723392843 711510314 /nfs/dbraw/zinc/51/03/14/711510314.db2.gz VIFJCHWTEVBJKU-JTQLQIEISA-N 0 0 239.319 0.660 10 0 BCAERN CCS(=O)(=O)CCN1[C@H](C)COC[C@H]1C ZINC000077370506 641849419 /nfs/dbraw/zinc/84/94/19/641849419.db2.gz VFRLKKXWGHLRRJ-NXEZZACHSA-N 0 0 235.349 0.530 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)NCCCN1CCOC1=O ZINC000077527305 641861125 /nfs/dbraw/zinc/86/11/25/641861125.db2.gz SHXUYNPFIPPWTK-IUCAKERBSA-N 0 0 241.291 0.536 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCCCN1CCOC1=O ZINC000077527302 641861458 /nfs/dbraw/zinc/86/14/58/641861458.db2.gz SHXUYNPFIPPWTK-BDAKNGLRSA-N 0 0 241.291 0.536 10 0 BCAERN CC(=O)NCC(=O)O[C@H](C)C1CCOCC1 ZINC000154084021 641955707 /nfs/dbraw/zinc/95/57/07/641955707.db2.gz NYIRPAJDZVTFCE-MRVPVSSYSA-N 0 0 229.276 0.481 10 0 BCAERN COCCOC(=O)[C@H]1CCCO[C@H]1C ZINC000192105327 641961599 /nfs/dbraw/zinc/96/15/99/641961599.db2.gz XAOKCLCBWBDTEM-IUCAKERBSA-N 0 0 202.250 0.991 10 0 BCAERN CNC(=O)COC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192106192 641961696 /nfs/dbraw/zinc/96/16/96/641961696.db2.gz FNIYWTNAERUQJT-HTQZYQBOSA-N 0 0 215.249 0.091 10 0 BCAERN CNC(=O)COC(=O)[C@H]1CCCO[C@@H]1C ZINC000192106202 641961709 /nfs/dbraw/zinc/96/17/09/641961709.db2.gz FNIYWTNAERUQJT-SFYZADRCSA-N 0 0 215.249 0.091 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC[C@@H]1CCCO1 ZINC000177914528 642325626 /nfs/dbraw/zinc/32/56/26/642325626.db2.gz XUJPOBSDWVFGGJ-IVZWLZJFSA-N 0 0 242.271 0.908 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1cnc(N)n1 ZINC000037730134 642433426 /nfs/dbraw/zinc/43/34/26/642433426.db2.gz JCNCNHRQASMYHJ-ZCFIWIBFSA-N 0 0 211.269 0.336 10 0 BCAERN CSCCONC(=O)n1ccnc1 ZINC000308190556 642483863 /nfs/dbraw/zinc/48/38/63/642483863.db2.gz NPQSNGZIDZYVPT-UHFFFAOYSA-N 0 0 201.251 0.735 10 0 BCAERN CCOC(=O)C1(Br)COC1 ZINC000141722565 642506338 /nfs/dbraw/zinc/50/63/38/642506338.db2.gz ZLRPLERELYDQMU-UHFFFAOYSA-N 0 0 209.039 0.713 10 0 BCAERN Cn1cc(Cn2cc(N)ccc2=O)cn1 ZINC000041045803 642509886 /nfs/dbraw/zinc/50/98/86/642509886.db2.gz ZPGBURMQQRKOOX-UHFFFAOYSA-N 0 0 204.233 0.212 10 0 BCAERN COC(=O)c1cn(CCOCC(C)C)nn1 ZINC000234550379 642518897 /nfs/dbraw/zinc/51/88/97/642518897.db2.gz MUGSNJYWRLNLSV-UHFFFAOYSA-N 0 0 227.264 0.737 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NNC(=O)C(C)(C)C ZINC000188779149 642520701 /nfs/dbraw/zinc/52/07/01/642520701.db2.gz RVUWGFCAROZDMZ-DTWKUNHWSA-N 0 0 242.319 0.995 10 0 BCAERN CC[C@@H](CO)NC(=O)[C@H]1CCO[C@@H]1CC ZINC000233873163 642704487 /nfs/dbraw/zinc/70/44/87/642704487.db2.gz QSMWSHOOMVYREF-LPEHRKFASA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCO[C@@H](CO)C1 ZINC000233934853 642709292 /nfs/dbraw/zinc/70/92/92/642709292.db2.gz XYZZKWQGNHCMLT-VWYCJHECSA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC(C)(C)CO ZINC000233936864 642711032 /nfs/dbraw/zinc/71/10/32/642711032.db2.gz OLHMFEKMGGRXIW-IUCAKERBSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)Nc1n[nH]c(C)n1 ZINC000233950358 642712164 /nfs/dbraw/zinc/71/21/64/642712164.db2.gz ULJXQFYIRYHHRB-YUMQZZPRSA-N 0 0 224.264 0.867 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1csnn1 ZINC000306212253 642731062 /nfs/dbraw/zinc/73/10/62/642731062.db2.gz KLORQDCEGCIMSB-RFZPGFLSSA-N 0 0 201.251 0.037 10 0 BCAERN CCCc1nccn1C[C@@](C)([NH2+]C)C(=O)[O-] ZINC000069964602 642946377 /nfs/dbraw/zinc/94/63/77/642946377.db2.gz WSJFPPNTESDIEE-LLVKDONJSA-N 0 0 225.292 0.898 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)NCCCCCCO ZINC000182224018 642979003 /nfs/dbraw/zinc/97/90/03/642979003.db2.gz UVIQEZUHPSMRDN-ZJUUUORDSA-N 0 0 243.303 0.464 10 0 BCAERN CN[C@@](C)(CCn1ccc(C)n1)C(=O)OC ZINC000070686306 643058514 /nfs/dbraw/zinc/05/85/14/643058514.db2.gz LQFCHWMVUZZFEM-NSHDSACASA-N 0 0 225.292 0.733 10 0 BCAERN Cc1ccn(CC[C@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686677 643058997 /nfs/dbraw/zinc/05/89/97/643058997.db2.gz LGNOHPQXZRXDOO-JTQLQIEISA-N 0 0 223.276 0.787 10 0 BCAERN COC(=O)[C@](N)(Cn1ccc(C)n1)C1CC1 ZINC000070686279 643059788 /nfs/dbraw/zinc/05/97/88/643059788.db2.gz UPWVTCODTQUKSH-NSHDSACASA-N 0 0 223.276 0.472 10 0 BCAERN CCOC(=O)[C@H](CCn1nccc1C)NC ZINC000070687071 643060664 /nfs/dbraw/zinc/06/06/64/643060664.db2.gz IKDKJJWKZSHGPS-JTQLQIEISA-N 0 0 225.292 0.733 10 0 BCAERN C[C@@H](OC(=O)Cc1ccn(C)n1)[C@H]1CCOC1 ZINC000183319477 643104628 /nfs/dbraw/zinc/10/46/28/643104628.db2.gz ITTNJPBUPRFHHV-ZJUUUORDSA-N 0 0 238.287 0.931 10 0 BCAERN CCCOC(=O)[C@H](C)N[C@@H](C(=O)NC)C(C)C ZINC000183651650 643151772 /nfs/dbraw/zinc/15/17/72/643151772.db2.gz NAXIKEYSYJKBPW-VHSXEESVSA-N 0 0 244.335 0.688 10 0 BCAERN COC(=O)N[C@H](CC(C)C)C(=O)N(C)CCO ZINC000120297297 643152647 /nfs/dbraw/zinc/15/26/47/643152647.db2.gz STTOBKCCQFIDCA-SECBINFHSA-N 0 0 246.307 0.208 10 0 BCAERN C[C@@H](CNC(=O)OCC1CC1)N1CCOCC1 ZINC000184372537 643207010 /nfs/dbraw/zinc/20/70/10/643207010.db2.gz RJKMNPFTTBOSJT-JTQLQIEISA-N 0 0 242.319 0.843 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)OCc1cncs1 ZINC000184636316 643223183 /nfs/dbraw/zinc/22/31/83/643223183.db2.gz STAVNXMWITWFFZ-YUMQZZPRSA-N 0 0 241.268 0.995 10 0 BCAERN O=C([O-])[C@@H]1CC[NH2+][C@@H](c2cncnc2)C1 ZINC000082378098 643304108 /nfs/dbraw/zinc/30/41/08/643304108.db2.gz WQDPTMYVSFZVRI-VXNVDRBHSA-N 0 0 207.233 0.602 10 0 BCAERN CC1(C)C[C@]2(CO1)NC1(COC1)CCO2 ZINC000757143536 643307204 /nfs/dbraw/zinc/30/72/04/643307204.db2.gz DKFXMFRVUBZDBP-NSHDSACASA-N 0 0 213.277 0.661 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)C(C)(C)F)C1 ZINC000306972953 643333899 /nfs/dbraw/zinc/33/38/99/643333899.db2.gz UWQYYUFTIIIKOU-JGVFFNPUSA-N 0 0 203.257 0.964 10 0 BCAERN CN(CCC[NH+](C)C)C(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000082540145 643338076 /nfs/dbraw/zinc/33/80/76/643338076.db2.gz USQOYGCFKKOXAM-DTWKUNHWSA-N 0 0 228.292 0.117 10 0 BCAERN C[C@@H]1SCC[C@@]12C[NH2+]C[C@H]2C(=O)[O-] ZINC000757183743 643359354 /nfs/dbraw/zinc/35/93/54/643359354.db2.gz GERLKQAKIDLKGC-ACLDMZEESA-N 0 0 201.291 0.802 10 0 BCAERN C[C@@H]1SCC[C@]12C[NH2+]C[C@H]2C(=O)[O-] ZINC000757183758 643359811 /nfs/dbraw/zinc/35/98/11/643359811.db2.gz GERLKQAKIDLKGC-ZKWXMUAHSA-N 0 0 201.291 0.802 10 0 BCAERN CC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000082645390 643363329 /nfs/dbraw/zinc/36/33/29/643363329.db2.gz SEFXNZWECHQPRM-SECBINFHSA-N 0 0 234.321 0.094 10 0 BCAERN CC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000082645388 643363821 /nfs/dbraw/zinc/36/38/21/643363821.db2.gz UOBJCVOVFIMMHJ-MRVPVSSYSA-N 0 0 205.279 0.247 10 0 BCAERN CCS(=O)(=O)N1CCC[C@H](C(C)=O)C1 ZINC000082645396 643363912 /nfs/dbraw/zinc/36/39/12/643363912.db2.gz NFHDVLHWLIZLGO-VIFPVBQESA-N 0 0 219.306 0.637 10 0 BCAERN CNS(=O)(=O)c1ccc(C(C)(C)CO)cc1 ZINC000757192083 643364044 /nfs/dbraw/zinc/36/40/44/643364044.db2.gz HBAGQMACONIBFF-UHFFFAOYSA-N 0 0 243.328 0.865 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](NC(=O)C2CCCC2)C1 ZINC000757193092 643365178 /nfs/dbraw/zinc/36/51/78/643365178.db2.gz SYLIMOZRCHTYCE-VHSXEESVSA-N 0 0 240.303 0.356 10 0 BCAERN Cc1nn(CC2CCC2)cc1CS(N)(=O)=O ZINC000757196390 643365953 /nfs/dbraw/zinc/36/59/53/643365953.db2.gz SKXUBHUGYTTYCD-UHFFFAOYSA-N 0 0 243.332 0.780 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cncc(F)c1 ZINC000757192639 643366183 /nfs/dbraw/zinc/36/61/83/643366183.db2.gz NDBZMECWIFDARV-BDAKNGLRSA-N 0 0 210.208 0.608 10 0 BCAERN Cc1ncccc1[C@H]1C[NH2+]C[C@@H]1C(=O)[O-] ZINC000757192698 643366218 /nfs/dbraw/zinc/36/62/18/643366218.db2.gz NKCZUNDNGQGVRX-ZJUUUORDSA-N 0 0 206.245 0.778 10 0 BCAERN Cc1nn(-c2cc(C)nc(C)n2)cc1C(N)=O ZINC000757196737 643368351 /nfs/dbraw/zinc/36/83/51/643368351.db2.gz WYRLZTZECWPMIP-UHFFFAOYSA-N 0 0 231.259 0.686 10 0 BCAERN CC[NH2+][C@](C)(C[C@H](C)n1cncn1)C(=O)[O-] ZINC000082800470 643382147 /nfs/dbraw/zinc/38/21/47/643382147.db2.gz VAEZXRQZHHFLER-WCBMZHEXSA-N 0 0 226.280 0.682 10 0 BCAERN CC[C@](C)(O)CNC(=O)N1CCOCC1 ZINC000082367628 643389431 /nfs/dbraw/zinc/38/94/31/643389431.db2.gz SZGBSXUSSQQEGJ-JTQLQIEISA-N 0 0 216.281 0.189 10 0 BCAERN C/C(=C/C(=O)N1CCOC[C@H]1C(N)=O)C1CC1 ZINC000255083227 643417186 /nfs/dbraw/zinc/41/71/86/643417186.db2.gz QVVYEWOWCTWFFY-ZEBCKKTISA-N 0 0 238.287 0.055 10 0 BCAERN CC[C@H](O)CCCNC(=O)N1CCOCC1 ZINC000354960658 643419146 /nfs/dbraw/zinc/41/91/46/643419146.db2.gz PSGRJMOVZZJLKU-JTQLQIEISA-N 0 0 230.308 0.579 10 0 BCAERN CN[C@@](Cn1ccnc1)(C(=O)OC)C1CC1 ZINC000068943071 643432713 /nfs/dbraw/zinc/43/27/13/643432713.db2.gz PETHXTRCHUXHBN-LLVKDONJSA-N 0 0 223.276 0.424 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)N(CCO)C1CC1 ZINC000234077431 643452572 /nfs/dbraw/zinc/45/25/72/643452572.db2.gz XYLRPWVVPYXKHY-WDEREUQCSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H](NC(=O)c1cccnc1F)[C@H](C)O ZINC000307371213 643456865 /nfs/dbraw/zinc/45/68/65/643456865.db2.gz PQTNNKBZYPFBIU-RQJHMYQMSA-N 0 0 212.224 0.720 10 0 BCAERN Cc1nc2[nH]ccc2c(N[C@@H](C)[C@@H](C)O)n1 ZINC000336778611 643460134 /nfs/dbraw/zinc/46/01/34/643460134.db2.gz LUKFQFQSOYWVDT-NKWVEPMBSA-N 0 0 220.276 0.869 10 0 BCAERN COC(=O)[C@@H](Cn1ccc(C)n1)NC(C)C ZINC000070686474 643465815 /nfs/dbraw/zinc/46/58/15/643465815.db2.gz VQEALMDRFDDKHD-SNVBAGLBSA-N 0 0 225.292 0.731 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NC1(CO)CC1 ZINC000234087153 643467496 /nfs/dbraw/zinc/46/74/96/643467496.db2.gz JFEPHNODJNSDCB-DTWKUNHWSA-N 0 0 213.277 0.443 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CCNC(=O)CC1 ZINC000234129322 643507511 /nfs/dbraw/zinc/50/75/11/643507511.db2.gz ITPVAZDUKNEPQS-NXEZZACHSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC(C)(C)O ZINC000234134526 643507732 /nfs/dbraw/zinc/50/77/32/643507732.db2.gz FIRVGTDMHFGHNM-RKDXNWHRSA-N 0 0 215.293 0.689 10 0 BCAERN CCc1c(N)n[nH]c1-c1c[nH]ccc1=O ZINC000234138030 643518042 /nfs/dbraw/zinc/51/80/42/643518042.db2.gz XYQRDZAAKCLMLW-UHFFFAOYSA-N 0 0 204.233 0.910 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCCCCO ZINC000234136352 643518404 /nfs/dbraw/zinc/51/84/04/643518404.db2.gz HVHNOANBZZQELB-NXEZZACHSA-N 0 0 215.293 0.690 10 0 BCAERN COC(=O)[C@@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000082647207 643519620 /nfs/dbraw/zinc/51/96/20/643519620.db2.gz MUPZCONUQOETNK-SCZZXKLOSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H](NC(=O)c1c(N)cnn1C)C1CC1 ZINC000083745148 643541289 /nfs/dbraw/zinc/54/12/89/643541289.db2.gz PCEUSAZOCHSBEO-ZCFIWIBFSA-N 0 0 208.265 0.531 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)COc1ccccc1 ZINC000346387233 643558750 /nfs/dbraw/zinc/55/87/50/643558750.db2.gz GNEJGSTXBSVVAM-VHSXEESVSA-N 0 0 223.272 0.951 10 0 BCAERN CC(=O)c1cc(C(=O)N[C@H](C)[C@@H](C)O)n(C)c1 ZINC000346429320 643565092 /nfs/dbraw/zinc/56/50/92/643565092.db2.gz RURCHYSMOBEKRY-HTQZYQBOSA-N 0 0 238.287 0.727 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346528634 643574978 /nfs/dbraw/zinc/57/49/78/643574978.db2.gz UPDQTEHBLYBKSJ-POYBYMJQSA-N 0 0 211.265 0.228 10 0 BCAERN COc1ccc(O)c(C(=O)N[C@@H](C)[C@H](C)O)c1 ZINC000346543059 643578097 /nfs/dbraw/zinc/57/80/97/643578097.db2.gz ZNTWESVKWNCTIC-YUMQZZPRSA-N 0 0 239.271 0.900 10 0 BCAERN CCNCc1noc(-c2cnns2)n1 ZINC000083592956 643591259 /nfs/dbraw/zinc/59/12/59/643591259.db2.gz JUTSQBQVVBFTAT-UHFFFAOYSA-N 0 0 211.250 0.698 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H]1CCCC[C@H]1CN2 ZINC000236180259 643609509 /nfs/dbraw/zinc/60/95/09/643609509.db2.gz VYBRTJRMJSFYLI-NKWVEPMBSA-N 0 0 221.264 0.534 10 0 BCAERN C[NH2+][C@]1(C(=O)[O-])CC[C@H](n2cc(C)cn2)C1 ZINC000086626927 643636094 /nfs/dbraw/zinc/63/60/94/643636094.db2.gz ILWBPJJMHFXYAO-GXSJLCMTSA-N 0 0 223.276 0.959 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2cc(C)cn2)C1 ZINC000086626928 643637152 /nfs/dbraw/zinc/63/71/52/643637152.db2.gz ILWBPJJMHFXYAO-KOLCDFICSA-N 0 0 223.276 0.959 10 0 BCAERN CCc1nc(CC)n(C[C@@](C)([NH3+])C(=O)[O-])n1 ZINC000084065992 643642636 /nfs/dbraw/zinc/64/26/36/643642636.db2.gz VWIHZUYNCVWSLM-SNVBAGLBSA-N 0 0 226.280 0.205 10 0 BCAERN O=C1CCN(Cc2ccccc2)C[C@@H]1O ZINC000196617964 643646076 /nfs/dbraw/zinc/64/60/76/643646076.db2.gz NKALYCXVQZLSGI-LBPRGKRZSA-N 0 0 205.257 0.822 10 0 BCAERN Nc1nc2n(n1)[C@@H](C(F)(F)F)CCN2 ZINC000236365940 643654618 /nfs/dbraw/zinc/65/46/18/643654618.db2.gz BSYQWPYEGVGTFB-GSVOUGTGSA-N 0 0 207.159 0.779 10 0 BCAERN CC(C)c1nc(C(=O)[O-])c2n1CC[NH2+]C2 ZINC000084326752 643658138 /nfs/dbraw/zinc/65/81/38/643658138.db2.gz WEAWVUZCXMYFAA-UHFFFAOYSA-N 0 0 209.249 0.808 10 0 BCAERN C[C@@H]1CN(CN2CCOC2=S)C[C@@H](C)O1 ZINC000073447807 643668325 /nfs/dbraw/zinc/66/83/25/643668325.db2.gz YVCVHCOBVRAECB-RKDXNWHRSA-N 0 0 230.333 0.670 10 0 BCAERN CCN1CCC[C@@H]([NH2+][C@@H](C)C(=O)[O-])C1 ZINC000085231227 643696323 /nfs/dbraw/zinc/69/63/23/643696323.db2.gz UJSSYCHRGFBSEN-DTWKUNHWSA-N 0 0 200.282 0.533 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)N1CCCC1 ZINC000085696643 643770457 /nfs/dbraw/zinc/77/04/57/643770457.db2.gz NROURHDCYWESRV-NXEZZACHSA-N 0 0 212.293 0.953 10 0 BCAERN O=C(NCCc1nnc[nH]1)N1CCCCC1 ZINC000085962516 643866587 /nfs/dbraw/zinc/86/65/87/643866587.db2.gz SRBCGYMUXFGONG-UHFFFAOYSA-N 0 0 223.280 0.543 10 0 BCAERN CNC(=O)[C@H](C#N)C(=O)[C@@H]1CCCO[C@@H]1C ZINC000192199364 644136025 /nfs/dbraw/zinc/13/60/25/644136025.db2.gz FKUYCEBXFOHZLB-IWSPIJDZSA-N 0 0 224.260 0.256 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@H]1O)N1CCOCC1 ZINC000086485877 644140187 /nfs/dbraw/zinc/14/01/87/644140187.db2.gz IAHFHFVYAWPJOG-WDEREUQCSA-N 0 0 242.319 0.579 10 0 BCAERN [NH3+][C@]1(C(=O)[O-])CCC[C@@H]1CCn1cncn1 ZINC000086547946 644149254 /nfs/dbraw/zinc/14/92/54/644149254.db2.gz PGTQDLBXGMHGIP-PSASIEDQSA-N 0 0 224.264 0.250 10 0 BCAERN CNC(=O)Cn1c2ccccc2nc1[C@H](C)O ZINC000192709833 644177193 /nfs/dbraw/zinc/17/71/93/644177193.db2.gz WYMMKPHWWOULSA-QMMMGPOBSA-N 0 0 233.271 0.836 10 0 BCAERN CO[C@@H]1CCC[C@H]1OC(=O)[C@@H]1CNC(=O)C1 ZINC000246709773 644183949 /nfs/dbraw/zinc/18/39/49/644183949.db2.gz ZNLZXNMSLMHICY-DJLDLDEBSA-N 0 0 227.260 0.233 10 0 BCAERN Cn1cc([C@@H]2CC[NH2+]C[C@H]2C(=O)[O-])cn1 ZINC000074155939 644273023 /nfs/dbraw/zinc/27/30/23/644273023.db2.gz OXFYKMWTSSONGN-DTWKUNHWSA-N 0 0 209.249 0.198 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC[C@H]1c1cncnc1 ZINC000074182541 644307330 /nfs/dbraw/zinc/30/73/30/644307330.db2.gz HRFILBOUBKFUPZ-IUCAKERBSA-N 0 0 207.233 0.254 10 0 BCAERN O=C(NCCO)N[C@@H]1COc2ccccc21 ZINC000194742933 644342133 /nfs/dbraw/zinc/34/21/33/644342133.db2.gz NAOGDWXOJYAEFA-SECBINFHSA-N 0 0 222.244 0.412 10 0 BCAERN O=C(OCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000194761986 644345216 /nfs/dbraw/zinc/34/52/16/644345216.db2.gz RWBLMHVGKBTLTL-SNVBAGLBSA-N 0 0 219.240 0.866 10 0 BCAERN CC(=O)N[C@H](C)C(=O)N[C@H]1COc2ccccc21 ZINC000194858012 644350425 /nfs/dbraw/zinc/35/04/25/644350425.db2.gz FBZNEJYLTFTEBE-KCJUWKMLSA-N 0 0 248.282 0.761 10 0 BCAERN O=C1CCN(Cc2ccccc2)C[C@H]1O ZINC000196617951 644418491 /nfs/dbraw/zinc/41/84/91/644418491.db2.gz NKALYCXVQZLSGI-GFCCVEGCSA-N 0 0 205.257 0.822 10 0 BCAERN CC1CC(C(=O)NCC[S@@](C)=O)C1 ZINC000084760440 644433047 /nfs/dbraw/zinc/43/30/47/644433047.db2.gz ZJVWOEQYMAVIMB-ROKYYSGWSA-N 0 0 203.307 0.527 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1[NH3+])C(=O)[O-] ZINC000085370271 644441407 /nfs/dbraw/zinc/44/14/07/644441407.db2.gz WMMUVKZGHWIWAC-KXUCPTDWSA-N 0 0 242.319 0.873 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OC[C@H]1CCCO1 ZINC000245404165 644524596 /nfs/dbraw/zinc/52/45/96/644524596.db2.gz OFPICTBZFDEGAQ-IWSPIJDZSA-N 0 0 228.244 0.518 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)NN1CCCCC1 ZINC000089541818 644556561 /nfs/dbraw/zinc/55/65/61/644556561.db2.gz SAMGVLBJIPTSAM-RKDXNWHRSA-N 0 0 226.276 0.313 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)NN1CCCCC1 ZINC000089541819 644557217 /nfs/dbraw/zinc/55/72/17/644557217.db2.gz SAMGVLBJIPTSAM-BDAKNGLRSA-N 0 0 226.276 0.313 10 0 BCAERN CC(=O)N1CSC[C@@H]1C(=O)N[C@H]1C[C@@H]1C ZINC000246168959 644568837 /nfs/dbraw/zinc/56/88/37/644568837.db2.gz CGPDUKXGKMULAR-CNUIFLNQSA-N 0 0 228.317 0.432 10 0 BCAERN CN1C(=O)CC[C@H](Nc2cccc(F)n2)C1=O ZINC000090032777 644575869 /nfs/dbraw/zinc/57/58/69/644575869.db2.gz XFSDBTDJVPCKIS-ZETCQYMHSA-N 0 0 237.234 0.780 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC[C@H](C)OC ZINC000246664689 644601218 /nfs/dbraw/zinc/60/12/18/644601218.db2.gz XYACOCTUVWJEGB-YIZRAAEISA-N 0 0 230.260 0.764 10 0 BCAERN c1nncn1CN1CCO[C@@H]2CCCC[C@H]21 ZINC000246936636 644611608 /nfs/dbraw/zinc/61/16/08/644611608.db2.gz JHHGUDZQYOPOFW-GHMZBOCLSA-N 0 0 222.292 0.879 10 0 BCAERN O=C(c1cn2ccsc2n1)N1CC=C[C@H]1CO ZINC000091468518 644626134 /nfs/dbraw/zinc/62/61/34/644626134.db2.gz RIIRKWSLZAMEIX-QMMMGPOBSA-N 0 0 249.295 0.769 10 0 BCAERN O=C(OCCC(F)(F)F)[C@@H]1CNC(=O)C1 ZINC000091891274 644642836 /nfs/dbraw/zinc/64/28/36/644642836.db2.gz YNCLFYVOAYTZHO-YFKPBYRVSA-N 0 0 225.166 0.618 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)NOC[C@H]1CCOC1 ZINC000248858946 644701345 /nfs/dbraw/zinc/70/13/45/644701345.db2.gz ACVFREAMCIJDOK-DCAQKATOSA-N 0 0 243.303 0.886 10 0 BCAERN CN[C@@H](C)c1nc([C@@H]2CN3CCN2CC3)no1 ZINC000094506372 644719024 /nfs/dbraw/zinc/71/90/24/644719024.db2.gz JTTYTPORRDQBPU-IUCAKERBSA-N 0 0 237.307 0.022 10 0 BCAERN CC[C@H](N)c1nc([C@@H]2CN3CCN2CC3)no1 ZINC000094506366 644719265 /nfs/dbraw/zinc/71/92/65/644719265.db2.gz LUKZWORCEYOYLH-IUCAKERBSA-N 0 0 237.307 0.152 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccon2)C[C@@H]1C ZINC000094818755 644730388 /nfs/dbraw/zinc/73/03/88/644730388.db2.gz SFRKGFVDSYQEHT-YUMQZZPRSA-N 0 0 238.243 0.556 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccccn2)C[C@H]1C ZINC000094819696 644731297 /nfs/dbraw/zinc/73/12/97/644731297.db2.gz GUAHZNBBJAFSJG-ZJUUUORDSA-N 0 0 248.282 0.963 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)CCCCO)C[C@H]1C ZINC000095022283 644739669 /nfs/dbraw/zinc/73/96/69/644739669.db2.gz FFUVJTSDWCJMFR-ZJUUUORDSA-N 0 0 243.303 0.417 10 0 BCAERN CC1(C)CN(C(=O)n2ccnc2)CC[C@@H]1O ZINC000303796455 644846022 /nfs/dbraw/zinc/84/60/22/644846022.db2.gz AQJOAPWAOOOJOX-VIFPVBQESA-N 0 0 223.276 0.944 10 0 BCAERN CC(C)[C@](C)(O)CNC(=O)N1CCOCC1 ZINC000304062372 644867878 /nfs/dbraw/zinc/86/78/78/644867878.db2.gz QMKCJADYSLUYKY-LLVKDONJSA-N 0 0 230.308 0.435 10 0 BCAERN CC[C@](C)(NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000304593391 644919314 /nfs/dbraw/zinc/91/93/14/644919314.db2.gz PPSKTIIDQRCEPZ-NHRVJRKFSA-N 0 0 224.304 0.803 10 0 BCAERN C[S@@](=O)CCN1CCN2CCCC[C@H]2C1 ZINC000252930396 644925304 /nfs/dbraw/zinc/92/53/04/644925304.db2.gz ALCWGRICVSOSSG-XHDPSFHLSA-N 0 0 230.377 0.535 10 0 BCAERN COC[C@@H](C)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000253131198 644939134 /nfs/dbraw/zinc/93/91/34/644939134.db2.gz WIBSGXZLGCIGAH-IUCAKERBSA-N 0 0 201.266 0.818 10 0 BCAERN COC(=O)N(C)CCCC(=O)N[C@H]1C[C@@H]1C ZINC000104406463 645219983 /nfs/dbraw/zinc/21/99/83/645219983.db2.gz XGHNPMRUUOTULM-IUCAKERBSA-N 0 0 228.292 0.989 10 0 BCAERN OC[C@H]1COCCN1CCSC(F)(F)F ZINC000123715488 645920844 /nfs/dbraw/zinc/92/08/44/645920844.db2.gz HIYADNDJOCTMQE-ZETCQYMHSA-N 0 0 245.266 0.933 10 0 BCAERN CCn1cc(C(=O)N[C@@H](C)C2CC2)nn1 ZINC000929400841 646108319 /nfs/dbraw/zinc/10/83/19/646108319.db2.gz HESISOFRYURAMV-ZETCQYMHSA-N 0 0 208.265 0.826 10 0 BCAERN CC[C@H](CO)N1CCO[C@H](c2noc(C)n2)C1 ZINC000929432890 646117005 /nfs/dbraw/zinc/11/70/05/646117005.db2.gz NQNPDSZXHZBHCR-ZJUUUORDSA-N 0 0 241.291 0.522 10 0 BCAERN N[C@H](CC(=O)N[C@@H]1CCC[C@H](O)C1)C(F)F ZINC000724771767 711611662 /nfs/dbraw/zinc/61/16/62/711611662.db2.gz OGCJERFVNNUFQK-GJMOJQLCSA-N 0 0 236.262 0.389 10 0 BCAERN CN(C[C@H]1CCCO1)C(=O)C[C@H](N)C(F)F ZINC000724772934 711611924 /nfs/dbraw/zinc/61/19/24/711611924.db2.gz VEPNCYXPMOYOGV-SFYZADRCSA-N 0 0 236.262 0.606 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)n(C)n2)CCS1 ZINC000725149983 711655624 /nfs/dbraw/zinc/65/56/24/711655624.db2.gz QXQFYFUYASQJIE-SSDOTTSWSA-N 0 0 240.332 0.580 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N2C[C@H](C)C[C@@H](O)C2)C1 ZINC000718465415 711658281 /nfs/dbraw/zinc/65/82/81/711658281.db2.gz IFPIFWMJJZBFFW-YTWAJWBKSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@H](NC(=O)c1cc(N)nn1C)[C@H]1CCCO1 ZINC000725165168 711658415 /nfs/dbraw/zinc/65/84/15/711658415.db2.gz ZVSDFHIHCDIVAE-IONNQARKSA-N 0 0 238.291 0.300 10 0 BCAERN C[C@@H]1CCC(=O)CN1[C@H]1CCCNC1=O ZINC000725637512 711667517 /nfs/dbraw/zinc/66/75/17/711667517.db2.gz GFSPWJXIVGICON-SCZZXKLOSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)N2CCOCC2)C1 ZINC000334687437 711718529 /nfs/dbraw/zinc/71/85/29/711718529.db2.gz BXAXHOCXMHUGQS-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN Clc1cnc(N[C@H]2CNOC2)nc1 ZINC000722488057 711759507 /nfs/dbraw/zinc/75/95/07/711759507.db2.gz ZNLBJPLAOGDSNS-LURJTMIESA-N 0 0 200.629 0.445 10 0 BCAERN CCOc1cc(N[C@H]2CNOC2)nc(C)n1 ZINC000722487502 711759642 /nfs/dbraw/zinc/75/96/42/711759642.db2.gz PUAXLMQQSYNHBL-QMMMGPOBSA-N 0 0 224.264 0.499 10 0 BCAERN CC(C)c1nsc(N[C@H]2CNOC2)n1 ZINC000722490630 711759726 /nfs/dbraw/zinc/75/97/26/711759726.db2.gz RGVLMENVONEWIY-LURJTMIESA-N 0 0 214.294 0.977 10 0 BCAERN CCCCSCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706701930 711922320 /nfs/dbraw/zinc/92/23/20/711922320.db2.gz UBMAJJICTDBYSB-ZJUUUORDSA-N 0 0 247.360 0.786 10 0 BCAERN COC[C@H](CSC[C@@H](O)CO)C(C)C ZINC000721954988 711947994 /nfs/dbraw/zinc/94/79/94/711947994.db2.gz TXXOJOMFBBYXEU-ZJUUUORDSA-N 0 0 222.350 0.991 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)c1cnsn1 ZINC000705019528 712121891 /nfs/dbraw/zinc/12/18/91/712121891.db2.gz NEZDWFSQEYNCRW-RNFRBKRXSA-N 0 0 227.289 0.524 10 0 BCAERN Cn1nc(CN2C[C@@H](O)C[C@@H]2CO)cc1Cl ZINC000706181885 712142379 /nfs/dbraw/zinc/14/23/79/712142379.db2.gz AVDODFKESBEYQM-BDAKNGLRSA-N 0 0 245.710 0.001 10 0 BCAERN Cc1ccnc(N[C@H]2CCOC[C@H]2O)n1 ZINC000706749021 712154042 /nfs/dbraw/zinc/15/40/42/712154042.db2.gz IFDOHBOBJGBQDV-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN CSC1CC(NS(=O)(=O)c2c[nH]cn2)C1 ZINC000707292464 712169185 /nfs/dbraw/zinc/16/91/85/712169185.db2.gz LCHWVWJMKGMYOW-UHFFFAOYSA-N 0 0 247.345 0.582 10 0 BCAERN C/C=C/C(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000707830956 712178977 /nfs/dbraw/zinc/17/89/77/712178977.db2.gz LRUCIOIWQNBBKE-ORAHPGNNSA-N 0 0 212.293 0.352 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2nc[nH]n2)C1 ZINC000707786678 712178582 /nfs/dbraw/zinc/17/85/82/712178582.db2.gz QNAYLJUEYMDUDK-QMMMGPOBSA-N 0 0 222.248 0.246 10 0 BCAERN O=C(N1CC=CCN1)C1(C(F)F)CC1 ZINC000707876439 712181357 /nfs/dbraw/zinc/18/13/57/712181357.db2.gz NSRQGIROYPCJBG-UHFFFAOYSA-N 0 0 202.204 0.935 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccc(F)cc1 ZINC000711167966 712287613 /nfs/dbraw/zinc/28/76/13/712287613.db2.gz HQDWTMOHPHOKQR-SSDOTTSWSA-N 0 0 224.235 0.772 10 0 BCAERN O=C(C[C@@H]1C[C@H]1C1CC1)N1CCO[C@@H](CO)C1 ZINC000711855085 712337038 /nfs/dbraw/zinc/33/70/38/712337038.db2.gz ASLANCCUXSFLSO-TUAOUCFPSA-N 0 0 239.315 0.642 10 0 BCAERN CO[C@H](CNC(=O)n1ccnc1)C1CC1 ZINC000378783086 712360759 /nfs/dbraw/zinc/36/07/59/712360759.db2.gz ONPOYXRNVPUGID-SECBINFHSA-N 0 0 209.249 0.866 10 0 BCAERN OC[C@@H](O)CSCO[C@@H]1CCCOC1 ZINC000379571420 712388368 /nfs/dbraw/zinc/38/83/68/712388368.db2.gz HJBBRCRAVSTLGT-RKDXNWHRSA-N 0 0 222.306 0.226 10 0 BCAERN C[C@@H](NS(=O)(=O)CCCC1CC1)[C@H](C)O ZINC000715009833 712503996 /nfs/dbraw/zinc/50/39/96/712503996.db2.gz MEPAIFSPYLAKOC-BDAKNGLRSA-N 0 0 235.349 0.865 10 0 BCAERN C[C@H](NC[C@H]1COC(C)(C)O1)c1cn(C)nn1 ZINC000715836031 712534822 /nfs/dbraw/zinc/53/48/22/712534822.db2.gz ILRWIZIBFVXSSF-IUCAKERBSA-N 0 0 240.307 0.617 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)C1CCC1 ZINC000717746960 712668829 /nfs/dbraw/zinc/66/88/29/712668829.db2.gz SUKNMJHWZWYTJT-RNFRBKRXSA-N 0 0 207.295 0.228 10 0 BCAERN OCC[C@H](N1CCOCC1)C(F)(F)F ZINC000950757549 712726293 /nfs/dbraw/zinc/72/62/93/712726293.db2.gz SCZYEWBLDPEFSO-ZETCQYMHSA-N 0 0 213.199 0.632 10 0 BCAERN Cc1coc(C(=O)N[C@H]2CCOC[C@@H]2O)c1 ZINC000718566429 712774402 /nfs/dbraw/zinc/77/44/02/712774402.db2.gz BVDYCPFTGRVKFR-IUCAKERBSA-N 0 0 225.244 0.468 10 0 BCAERN CCN(CC)C(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720548549 712850394 /nfs/dbraw/zinc/85/03/94/712850394.db2.gz RWQRRVNLHLHGNS-QMMMGPOBSA-N 0 0 225.296 0.928 10 0 BCAERN C[C@H](C(=O)NC1CC(CO)C1)[C@H]1CCCO1 ZINC000720623201 712859653 /nfs/dbraw/zinc/85/96/53/712859653.db2.gz ZDZLEUUUEBBMET-IDWGSYCQSA-N 0 0 227.304 0.689 10 0 BCAERN Nc1nc(Cl)cc(N[C@H]2CCC[C@H](O)C2)n1 ZINC000381355762 710626860 /nfs/dbraw/zinc/62/68/60/710626860.db2.gz CHAVUCCUCRVXPA-BQBZGAKWSA-N 0 0 242.710 0.680 10 0 BCAERN COCCOC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000381357833 710627609 /nfs/dbraw/zinc/62/76/09/710627609.db2.gz DDZMVZIIOVTJGZ-NXEZZACHSA-N 0 0 231.292 0.910 10 0 BCAERN C1CC1c1nsc(N[C@@H]2CNOC2)n1 ZINC000722491774 710713507 /nfs/dbraw/zinc/71/35/07/710713507.db2.gz XTHQNUWRCTZYSG-ZCFIWIBFSA-N 0 0 212.278 0.731 10 0 BCAERN CCCc1nsc(N[C@H]2CNOC2)n1 ZINC000722489109 710714226 /nfs/dbraw/zinc/71/42/26/710714226.db2.gz HMZWUQMMENCFOE-LURJTMIESA-N 0 0 214.294 0.806 10 0 BCAERN CCOC(=O)c1cccnc1N[C@@H]1CNOC1 ZINC000722502877 710714407 /nfs/dbraw/zinc/71/44/07/710714407.db2.gz PPGRNHMRBXLIJH-MRVPVSSYSA-N 0 0 237.259 0.574 10 0 BCAERN CCOc1cc(N[C@H]2CNOC2)ncn1 ZINC000722500333 710714647 /nfs/dbraw/zinc/71/46/47/710714647.db2.gz VBGQXBWYDILEQR-ZETCQYMHSA-N 0 0 210.237 0.191 10 0 BCAERN CNc1cc(NC[C@H]2CC(=O)N(C)C2)ncn1 ZINC000723395564 710726199 /nfs/dbraw/zinc/72/61/99/710726199.db2.gz BLLPXNOILLAWEG-MRVPVSSYSA-N 0 0 235.291 0.409 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(N)n(C)n1 ZINC000725161980 710754196 /nfs/dbraw/zinc/75/41/96/710754196.db2.gz ALOBLPOZQQCMMC-HTQZYQBOSA-N 0 0 238.291 0.252 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)N2CCCO2)C1 ZINC000722613596 711455404 /nfs/dbraw/zinc/45/54/04/711455404.db2.gz AOFZVYCUTHHKMO-HTQZYQBOSA-N 0 0 212.249 0.065 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)NCC2(C)CC2)C1 ZINC000722657213 711463634 /nfs/dbraw/zinc/46/36/34/711463634.db2.gz RARGWIWQAFSZSM-RKDXNWHRSA-N 0 0 224.304 0.817 10 0 BCAERN C[C@H]1CN(C(=O)c2ncoc2CN)CCS1 ZINC000721462426 711500990 /nfs/dbraw/zinc/50/09/90/711500990.db2.gz WABIDUKYSKQUBS-ZETCQYMHSA-N 0 0 241.316 0.711 10 0 BCAERN CC(C)SCC[N@H+](C)[C@H](C)C(N)=O ZINC000308162052 711511930 /nfs/dbraw/zinc/51/19/30/711511930.db2.gz VQMVKBWQDSQFNV-MRVPVSSYSA-N 0 0 204.339 0.934 10 0 BCAERN Cc1cn(C)nc1CN(C)[C@@H](C)C(N)=O ZINC000723499022 711513603 /nfs/dbraw/zinc/51/36/03/711513603.db2.gz BKOPRXFGLOZXCH-QMMMGPOBSA-N 0 0 210.281 0.034 10 0 BCAERN COCCNC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000723714010 711536074 /nfs/dbraw/zinc/53/60/74/711536074.db2.gz LFEYGEFWLYYVDT-LBPRGKRZSA-N 0 0 235.283 0.891 10 0 BCAERN Cc1cc(C)nc(CN2CCO[C@@H](CO)C2)c1 ZINC000723878776 711541936 /nfs/dbraw/zinc/54/19/36/711541936.db2.gz MWWNXAHIJMEQEX-CYBMUJFWSA-N 0 0 236.315 0.892 10 0 BCAERN CC[C@H](NC(=O)[C@@H](C)[C@@H]1CCCO1)C(N)=O ZINC000723898987 711543929 /nfs/dbraw/zinc/54/39/29/711543929.db2.gz SVLZVXOABMKNPX-CIUDSAMLSA-N 0 0 228.292 0.182 10 0 BCAERN OC[C@@H]1COCCN1c1cc(C(F)F)ncn1 ZINC000724653571 711605747 /nfs/dbraw/zinc/60/57/47/711605747.db2.gz IRTIJUCPZSUDAY-SSDOTTSWSA-N 0 0 245.229 0.612 10 0 BCAERN CN(C[C@@H]1CCCO1)C(=O)C[C@H](N)C(F)F ZINC000724772935 711611642 /nfs/dbraw/zinc/61/16/42/711611642.db2.gz VEPNCYXPMOYOGV-YUMQZZPRSA-N 0 0 236.262 0.606 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CC12CC(O)C2 ZINC000724945706 711632627 /nfs/dbraw/zinc/63/26/27/711632627.db2.gz MKQSVOMXHDJPLX-PIZYFPAZSA-N 0 0 239.315 0.831 10 0 BCAERN Cc1nnsc1C(=O)N[C@@H](C)[C@H](C)O ZINC000307260899 711633384 /nfs/dbraw/zinc/63/33/84/711633384.db2.gz UDSSTRWSLNUQCA-NJGYIYPDSA-N 0 0 215.278 0.346 10 0 BCAERN CC[C@H](CNC(=O)[C@]1(C)CCCC[NH2+]1)C(=O)[O-] ZINC000133500410 711639132 /nfs/dbraw/zinc/63/91/32/711639132.db2.gz YJDMRXDWSXFIEZ-SKDRFNHKSA-N 0 0 242.319 0.746 10 0 BCAERN COC(=O)c1cn(CCc2ccns2)nn1 ZINC000719811850 711675613 /nfs/dbraw/zinc/67/56/13/711675613.db2.gz XBJITNRWAASYGV-UHFFFAOYSA-N 0 0 238.272 0.764 10 0 BCAERN CNC(=O)CCNC(=O)N1CCCCC1 ZINC000136130257 711687257 /nfs/dbraw/zinc/68/72/57/711687257.db2.gz WWIRTZJTXBIKOR-UHFFFAOYSA-N 0 0 213.281 0.318 10 0 BCAERN C[C@H]1CC(=O)N[C@@H](C(=O)NC2CCC2)C1 ZINC000722652897 711708659 /nfs/dbraw/zinc/70/86/59/711708659.db2.gz JKEQHVBSPMTFEB-VXNVDRBHSA-N 0 0 210.277 0.570 10 0 BCAERN CCONC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000251653293 711764221 /nfs/dbraw/zinc/76/42/21/711764221.db2.gz JNNXOTNAEBRNHN-UWVGGRQHSA-N 0 0 245.323 0.034 10 0 BCAERN CNC(=O)[C@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000225823043 711829414 /nfs/dbraw/zinc/82/94/14/711829414.db2.gz AVIOSTNBBFJPCT-VIFPVBQESA-N 0 0 236.275 0.309 10 0 BCAERN CNC(=O)[C@@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000225823026 711829454 /nfs/dbraw/zinc/82/94/54/711829454.db2.gz AVIOSTNBBFJPCT-SECBINFHSA-N 0 0 236.275 0.309 10 0 BCAERN C[C@@H]1OCC[C@@]1(O)CNC(=O)N1CCCCC1 ZINC000227984959 711833326 /nfs/dbraw/zinc/83/33/26/711833326.db2.gz XSIPPZLZFOYEMO-CMPLNLGQSA-N 0 0 242.319 0.722 10 0 BCAERN CC[C@@H](NC1CC(OC)C1)C(=O)OC ZINC000228728334 711836149 /nfs/dbraw/zinc/83/61/49/711836149.db2.gz KJKMQIMOAIXSAA-AMDVSUOASA-N 0 0 201.266 0.705 10 0 BCAERN CCCS(=O)(=O)CCN1C[C@H](C)O[C@@H](C)C1 ZINC000132682636 711978100 /nfs/dbraw/zinc/97/81/00/711978100.db2.gz JSEFUJMCQLQLLN-QWRGUYRKSA-N 0 0 249.376 0.920 10 0 BCAERN CCCc1nccnc1NC[C@H](O)COC ZINC000700121485 711986789 /nfs/dbraw/zinc/98/67/89/711986789.db2.gz BQJASAKMBLIQST-VIFPVBQESA-N 0 0 225.292 0.848 10 0 BCAERN COC(=O)CN(C)Cc1nc(C)cc(=O)[nH]1 ZINC000700492127 711994768 /nfs/dbraw/zinc/99/47/68/711994768.db2.gz DYEFZFSQUURNFJ-UHFFFAOYSA-N 0 0 225.248 0.095 10 0 BCAERN C[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CO1 ZINC000700547202 711997220 /nfs/dbraw/zinc/99/72/20/711997220.db2.gz FHPKBQNLEKNVEI-SKDRFNHKSA-N 0 0 235.283 0.625 10 0 BCAERN O=C(NC1(CO)CC1)[C@@H]1Cc2ccccc2CO1 ZINC000700705931 712003716 /nfs/dbraw/zinc/00/37/16/712003716.db2.gz PDBSAESKUYZIJG-LBPRGKRZSA-N 0 0 247.294 0.769 10 0 BCAERN C[C@H](NC(=O)[C@H]1Cc2ccccc2CO1)C(N)=O ZINC000700639881 712003804 /nfs/dbraw/zinc/00/38/04/712003804.db2.gz ANHVHDCDXCBDNR-GZMMTYOYSA-N 0 0 248.282 0.118 10 0 BCAERN O=C(NCCO)[C@@H]1Cc2ccccc2CO1 ZINC000700699475 712003893 /nfs/dbraw/zinc/00/38/93/712003893.db2.gz TULYDUIQJAMPKN-NSHDSACASA-N 0 0 221.256 0.236 10 0 BCAERN C[C@@H](CO)NC(=O)[C@H]1Cc2ccccc2CO1 ZINC000700697563 712003895 /nfs/dbraw/zinc/00/38/95/712003895.db2.gz FHPKBQNLEKNVEI-JOYOIKCWSA-N 0 0 235.283 0.625 10 0 BCAERN CC(C)OC(=O)NC1CCN(CC(N)=O)CC1 ZINC000701211865 712018712 /nfs/dbraw/zinc/01/87/12/712018712.db2.gz JMHXZXSKVUQMIJ-UHFFFAOYSA-N 0 0 243.307 0.071 10 0 BCAERN O=C([C@H]1CC12CC2)N1CCOC[C@@H]1CO ZINC000705137503 712122288 /nfs/dbraw/zinc/12/22/88/712122288.db2.gz CZCPAHZPWGZNIG-DTWKUNHWSA-N 0 0 211.261 0.006 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)[C@H]1CSC(=O)N1 ZINC000705078639 712122459 /nfs/dbraw/zinc/12/24/59/712122459.db2.gz ZABCGZXNECZQGU-BWZBUEFSSA-N 0 0 244.316 0.183 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N1CC=CCN1 ZINC000705205479 712124408 /nfs/dbraw/zinc/12/44/08/712124408.db2.gz SDWBAQFCXVNAHZ-NXEZZACHSA-N 0 0 210.277 0.705 10 0 BCAERN C/C=C/C=C/C(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706719085 712152669 /nfs/dbraw/zinc/15/26/69/712152669.db2.gz YPTGMVACNNMMLG-OOPZPQMLSA-N 0 0 211.261 0.385 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)c1cccc(F)n1 ZINC000706718385 712152708 /nfs/dbraw/zinc/15/27/08/712152708.db2.gz GMPMMDMORMXJOZ-IONNQARKSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)c1cccc(F)n1 ZINC000706718382 712152727 /nfs/dbraw/zinc/15/27/27/712152727.db2.gz GMPMMDMORMXJOZ-APPZFPTMSA-N 0 0 240.234 0.100 10 0 BCAERN O=C(C[C@@H]1CCCCO1)N[C@@H]1CCOC[C@@H]1O ZINC000706743523 712154097 /nfs/dbraw/zinc/15/40/97/712154097.db2.gz HKHGTQUMBKIDSV-AXFHLTTASA-N 0 0 243.303 0.212 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ccc(Cl)nn1 ZINC000706770844 712155281 /nfs/dbraw/zinc/15/52/81/712155281.db2.gz VXLMWALRYMGKCM-NKWVEPMBSA-N 0 0 229.667 0.692 10 0 BCAERN Cc1cc(N[C@@H]2CCOC[C@@H]2O)nc(F)n1 ZINC000707037714 712163944 /nfs/dbraw/zinc/16/39/44/712163944.db2.gz RITDRYFYACKWIN-SFYZADRCSA-N 0 0 227.239 0.486 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1cccc(F)n1 ZINC000707061864 712164712 /nfs/dbraw/zinc/16/47/12/712164712.db2.gz HNCRTFGAFGQQEU-YUMQZZPRSA-N 0 0 212.224 0.782 10 0 BCAERN O[C@H]1COCC[C@@H]1Nc1cc(F)ncn1 ZINC000707068402 712164791 /nfs/dbraw/zinc/16/47/91/712164791.db2.gz WSNMRBPSBYYYJP-BQBZGAKWSA-N 0 0 213.212 0.177 10 0 BCAERN O[C@H]1COCC[C@H]1Nc1cccc(F)n1 ZINC000707061860 712165069 /nfs/dbraw/zinc/16/50/69/712165069.db2.gz HNCRTFGAFGQQEU-SFYZADRCSA-N 0 0 212.224 0.782 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@H]1C[C@@H](CO)C1 ZINC000707633328 712175913 /nfs/dbraw/zinc/17/59/13/712175913.db2.gz AEDWCTYCVKHTMR-LMLFDSFASA-N 0 0 227.304 0.689 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1 ZINC000707751247 712176667 /nfs/dbraw/zinc/17/66/67/712176667.db2.gz OYIRLUGOLQLSNC-WYUUTHIRSA-N 0 0 237.299 0.706 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)Cc2ccn(C)n2)C1 ZINC000707804104 712178299 /nfs/dbraw/zinc/17/82/99/712178299.db2.gz BUQVJIXLHGJNGV-LLVKDONJSA-N 0 0 249.314 0.790 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2ccncn2)C1 ZINC000707782504 712178468 /nfs/dbraw/zinc/17/84/68/712178468.db2.gz CEKXMUWIQGKHOV-JTQLQIEISA-N 0 0 233.271 0.918 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)Cn2ccnc2)C1 ZINC000707783655 712178523 /nfs/dbraw/zinc/17/85/23/712178523.db2.gz FKQJIENKQWQXQZ-LLVKDONJSA-N 0 0 235.287 0.711 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)c2ccnn2C)C1 ZINC000707831285 712180000 /nfs/dbraw/zinc/18/00/00/712180000.db2.gz CJXXODIWCPFZIF-JTQLQIEISA-N 0 0 235.287 0.861 10 0 BCAERN CC(=O)[C@H]1CCCN(C(=O)N2CCOCC2)C1 ZINC000707875840 712180412 /nfs/dbraw/zinc/18/04/12/712180412.db2.gz HHDDLAAKPUATRX-NSHDSACASA-N 0 0 240.303 0.740 10 0 BCAERN C[C@H]1[C@@H](O)CCCN1C(=O)c1cn(C)c(=O)[nH]1 ZINC000708334839 712188039 /nfs/dbraw/zinc/18/80/39/712188039.db2.gz PQFKYDAYQWYSRZ-CBAPKCEASA-N 0 0 239.275 0.111 10 0 BCAERN C[C@@H]1CN(C(=O)C(F)(F)C(F)F)C[C@H]1CO ZINC000708721318 712197658 /nfs/dbraw/zinc/19/76/58/712197658.db2.gz VGEHOFWOIFFRGA-RITPCOANSA-N 0 0 243.200 0.974 10 0 BCAERN O=C(n1ccnc1)N1C[C@@H]2C[C@H](O)CC[C@@H]2C1 ZINC000709456800 712222397 /nfs/dbraw/zinc/22/23/97/712222397.db2.gz VUJLLFHIDPFIEO-OUAUKWLOSA-N 0 0 235.287 0.944 10 0 BCAERN CN(C[C@H]1CN(C)CCO1)c1cc(F)ncn1 ZINC000709506625 712223264 /nfs/dbraw/zinc/22/32/64/712223264.db2.gz ZAWAKAJTHLWGKF-SECBINFHSA-N 0 0 240.282 0.383 10 0 BCAERN Cc1ccncc1C(=O)N1CCOC[C@H]1CO ZINC000709846505 712229245 /nfs/dbraw/zinc/22/92/45/712229245.db2.gz FDQVUZBMUUSKFK-SNVBAGLBSA-N 0 0 236.271 0.223 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1csc(Cl)n1 ZINC000711043423 712276303 /nfs/dbraw/zinc/27/63/03/712276303.db2.gz XPXRSVAYYLHYPZ-BYPYZUCNSA-N 0 0 247.707 0.742 10 0 BCAERN Cc1ccc(C(=O)N(C)[C@H](C)C(N)=O)cc1O ZINC000711054084 712277176 /nfs/dbraw/zinc/27/71/76/712277176.db2.gz YGPUWUZOJQCBHT-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1ccc(O)cc1O ZINC000711063668 712277185 /nfs/dbraw/zinc/27/71/85/712277185.db2.gz ZTRMEMLGODZQRE-LURJTMIESA-N 0 0 238.243 0.044 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)Cc1cccc(O)c1 ZINC000711063639 712277471 /nfs/dbraw/zinc/27/74/71/712277471.db2.gz YQSVGOVZBSFOBP-QMMMGPOBSA-N 0 0 236.271 0.267 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccnc(F)c1 ZINC000711168065 712287408 /nfs/dbraw/zinc/28/74/08/712287408.db2.gz JYJUICLJGJNGNK-ZCFIWIBFSA-N 0 0 225.223 0.167 10 0 BCAERN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CCOC1CC1 ZINC000711741636 712321747 /nfs/dbraw/zinc/32/17/47/712321747.db2.gz CRFVVYLROUOFEF-LBPRGKRZSA-N 0 0 243.303 0.731 10 0 BCAERN CC[C@H](NC(=O)c1cccc(Cl)n1)C(N)=O ZINC000379301121 712372409 /nfs/dbraw/zinc/37/24/09/712372409.db2.gz PLJDHPZDBRBSDG-LURJTMIESA-N 0 0 241.678 0.729 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C)C(N)=O ZINC000723893690 712392107 /nfs/dbraw/zinc/39/21/07/712392107.db2.gz MRBRYJLIGBQPMD-IGORNWKESA-N 0 0 224.304 0.659 10 0 BCAERN COCC1CC(NC(=O)c2cnc(N)cn2)C1 ZINC000713943101 712474137 /nfs/dbraw/zinc/47/41/37/712474137.db2.gz LAWXBEBRMRUXKE-UHFFFAOYSA-N 0 0 236.275 0.214 10 0 BCAERN COCC1CC(NC(=O)N2CCOCC2)C1 ZINC000713990173 712476501 /nfs/dbraw/zinc/47/65/01/712476501.db2.gz WBZNGZGXOXDNNX-UHFFFAOYSA-N 0 0 228.292 0.453 10 0 BCAERN COC[C@H](C)NC(=S)NC1CC(COC)C1 ZINC000713989745 712476589 /nfs/dbraw/zinc/47/65/89/712476589.db2.gz JGCYAXSFTHMOSO-IDKOKCKLSA-N 0 0 246.376 0.910 10 0 BCAERN CCC[C@H]([NH2+][C@H](C)C(=O)NC1CC1)C(=O)[O-] ZINC000036840046 712499929 /nfs/dbraw/zinc/49/99/29/712499929.db2.gz KJTFSHGUYUQTTL-APPZFPTMSA-N 0 0 228.292 0.496 10 0 BCAERN COC(=O)CC[N@H+](CC(=O)[O-])[C@H](C)C(C)C ZINC000715791539 712532590 /nfs/dbraw/zinc/53/25/90/712532590.db2.gz YIXAGPNNGLHCBC-SECBINFHSA-N 0 0 231.292 0.981 10 0 BCAERN C[C@@H](NCc1cc[nH]c(=O)c1)c1cn(C)nn1 ZINC000715876243 712538416 /nfs/dbraw/zinc/53/84/16/712538416.db2.gz HKLFYGPUKXPIIH-MRVPVSSYSA-N 0 0 233.275 0.767 10 0 BCAERN COC1(OC)CC[C@H]1N[C@@H](C)c1cn(C)nn1 ZINC000715891727 712540049 /nfs/dbraw/zinc/54/00/49/712540049.db2.gz LGWOTMXOVYUAJC-WCBMZHEXSA-N 0 0 240.307 0.617 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)N1CCO[C@H](CO)C1 ZINC000716489579 712565655 /nfs/dbraw/zinc/56/56/55/712565655.db2.gz MXEFVSRSTTVNIT-WTPMCQDGSA-N 0 0 239.315 0.498 10 0 BCAERN COC[C@H](C)OC(=O)NCCCC(=O)OC ZINC000716515712 712566901 /nfs/dbraw/zinc/56/69/01/712566901.db2.gz DTKVRGMTGOFTKV-QMMMGPOBSA-N 0 0 233.264 0.701 10 0 BCAERN NC(=O)C1CC(NC(=O)Cc2ccccc2O)C1 ZINC000716676498 712569565 /nfs/dbraw/zinc/56/95/65/712569565.db2.gz PZOPDBFGCLXRKI-UHFFFAOYSA-N 0 0 248.282 0.315 10 0 BCAERN NC(=O)C1CC(Nc2ccc3nccnc3n2)C1 ZINC000716682654 712569847 /nfs/dbraw/zinc/56/98/47/712569847.db2.gz IXCCXFDZBLGUAW-UHFFFAOYSA-N 0 0 243.270 0.074 10 0 BCAERN CC(C)(C)NC(=O)NC1CC(C(N)=O)C1 ZINC000716779817 712573213 /nfs/dbraw/zinc/57/32/13/712573213.db2.gz UUELIUMQNMCFSE-UHFFFAOYSA-N 0 0 213.281 0.348 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCc1c[nH]c(=O)[nH]1 ZINC000379839191 712616535 /nfs/dbraw/zinc/61/65/35/712616535.db2.gz AMNPJTVUGPSFCX-DTWKUNHWSA-N 0 0 239.275 0.547 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)COC2CC2)C1 ZINC000717714595 712666593 /nfs/dbraw/zinc/66/65/93/712666593.db2.gz OANQKHBCLDWDCC-DTWKUNHWSA-N 0 0 213.277 0.395 10 0 BCAERN CC(C)C(=O)CNS(=O)(=O)c1ccns1 ZINC000717804603 712680200 /nfs/dbraw/zinc/68/02/00/712680200.db2.gz PVDBXWRMDUGONN-UHFFFAOYSA-N 0 0 248.329 0.647 10 0 BCAERN O=C(COC1CC1)N1CC[C@@H](CCO)C1 ZINC000717804952 712680389 /nfs/dbraw/zinc/68/03/89/712680389.db2.gz OSXNILZOXNQVAP-VIFPVBQESA-N 0 0 213.277 0.396 10 0 BCAERN COC(=O)NNC(=O)[C@H]1CCCO[C@@H]1C ZINC000191955521 712726011 /nfs/dbraw/zinc/72/60/11/712726011.db2.gz XUTMAXQWMWUKML-RQJHMYQMSA-N 0 0 216.237 0.189 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C2CSC2)C[C@H]1C ZINC000718390816 712757922 /nfs/dbraw/zinc/75/79/22/712757922.db2.gz JKEOWVHXLJIXID-APPZFPTMSA-N 0 0 243.328 0.617 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)NCC2CC(O)C2)C1 ZINC000718562566 712773167 /nfs/dbraw/zinc/77/31/67/712773167.db2.gz ZAEQPQZPHSEHDY-AUXWQGHOSA-N 0 0 213.277 0.299 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)N2CC[C@H](CCO)C2)C1 ZINC000718567217 712774337 /nfs/dbraw/zinc/77/43/37/712774337.db2.gz DRCONUPBYKHHCB-HBNTYKKESA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CO[C@@H](C(=O)N2CC[C@@H](CCO)C2)C1 ZINC000718567216 712774530 /nfs/dbraw/zinc/77/45/30/712774530.db2.gz DRCONUPBYKHHCB-GARJFASQSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N(C)CCS(N)(=O)=O ZINC000719394957 712806702 /nfs/dbraw/zinc/80/67/02/712806702.db2.gz YFBCPJRURYENLK-RKDXNWHRSA-N 0 0 248.348 0.170 10 0 BCAERN OC[C@@H](O)CSCCc1ccns1 ZINC000719944245 712826835 /nfs/dbraw/zinc/82/68/35/712826835.db2.gz ZMULDFLILNWCHD-SSDOTTSWSA-N 0 0 219.331 0.772 10 0 BCAERN COC(=O)[C@@H]1CN(Cc2ccon2)C[C@@H]1C ZINC000720352064 712832632 /nfs/dbraw/zinc/83/26/32/712832632.db2.gz IREHIQJWNDHWGD-WCBMZHEXSA-N 0 0 224.260 0.916 10 0 BCAERN CC[C@@H](NC(=O)C1(C)CC(F)(F)C1)C(N)=O ZINC000720498481 712847219 /nfs/dbraw/zinc/84/72/19/712847219.db2.gz GQMDCPWZHHJJJF-ZCFIWIBFSA-N 0 0 234.246 0.802 10 0 BCAERN CC(C)NC(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720538257 712849650 /nfs/dbraw/zinc/84/96/50/712849650.db2.gz CDQOAXSNSSKHML-ZETCQYMHSA-N 0 0 211.269 0.584 10 0 BCAERN C[C@@H](Nc1ccnc(N(C)C)n1)c1cn(C)nn1 ZINC000720524222 712849357 /nfs/dbraw/zinc/84/93/57/712849357.db2.gz QKLYNSHNJKZESK-MRVPVSSYSA-N 0 0 247.306 0.844 10 0 BCAERN C[C@H](NC(=O)NC1CC1)c1cn(C)nn1 ZINC000720538248 712849614 /nfs/dbraw/zinc/84/96/14/712849614.db2.gz CCQAIVZWIKCNCP-LURJTMIESA-N 0 0 209.253 0.338 10 0 BCAERN CCN(C)C(=O)N[C@@H](C)c1cn(C)nn1 ZINC000720542400 712850157 /nfs/dbraw/zinc/85/01/57/712850157.db2.gz YRCZSWNUYULXIL-ZETCQYMHSA-N 0 0 211.269 0.537 10 0 BCAERN COc1cc(N[C@H](C)c2cn(C)nn2)ncn1 ZINC000720589955 712855594 /nfs/dbraw/zinc/85/55/94/712855594.db2.gz FMAYFKFWMUIIAL-SSDOTTSWSA-N 0 0 234.263 0.787 10 0 BCAERN COc1ccnc(N[C@@H](C)c2cn(C)nn2)n1 ZINC000720590685 712855862 /nfs/dbraw/zinc/85/58/62/712855862.db2.gz KYLYIKMQAHILOQ-ZETCQYMHSA-N 0 0 234.263 0.787 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@H]2C[C@H](O)C2)O1 ZINC000721000221 712886287 /nfs/dbraw/zinc/88/62/87/712886287.db2.gz YOKSUCOWWOLQJE-ZYUZMQFOSA-N 0 0 213.277 0.441 10 0 BCAERN CC(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)[O-] ZINC000013543650 717108715 /nfs/dbraw/zinc/10/87/15/717108715.db2.gz UNMNZFBQVJTYMP-JTQLQIEISA-O 0 0 231.316 0.452 10 0 BCAERN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CS ZINC000033885584 717123589 /nfs/dbraw/zinc/12/35/89/717123589.db2.gz FLUQNZFZFHCOHH-SSDOTTSWSA-O 0 0 236.313 0.009 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@H]1CCCO1 ZINC000685953507 538897714 /nfs/dbraw/zinc/89/77/14/538897714.db2.gz LADATNMMXYQDFL-ZCFIWIBFSA-N 0 0 211.221 0.833 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CCO[C@H]1C ZINC000685953635 538897901 /nfs/dbraw/zinc/89/79/01/538897901.db2.gz NSURQBZUTNWRSQ-NKWVEPMBSA-N 0 0 225.248 0.874 10 0 BCAERN COC(=O)c1nn[n-]c1[C@H]([NH3+])C1CCC1 ZINC000685953437 538898133 /nfs/dbraw/zinc/89/81/33/538898133.db2.gz KCXWBPDMHAOHNS-ZCFIWIBFSA-N 0 0 210.237 0.391 10 0 BCAERN CCc1nocc1-c1n[nH]nc1C(=O)OC ZINC000685954385 538898181 /nfs/dbraw/zinc/89/81/81/538898181.db2.gz RMZOMOPAPXZVML-UHFFFAOYSA-N 0 0 222.204 0.809 10 0 BCAERN CC[C@@H](C)[C@@H]([NH3+])c1[n-]nnc1C(=O)OC ZINC000685954032 538898563 /nfs/dbraw/zinc/89/85/63/538898563.db2.gz PXQDXUIJYNRXJV-PHDIDXHHSA-N 0 0 212.253 0.637 10 0 BCAERN CC(C)(C)OC(=O)c1nn[n-]c1[C@@H]1CC[NH2+]1 ZINC000685953999 538898975 /nfs/dbraw/zinc/89/89/75/538898975.db2.gz RGIMORSZBDLPJP-LURJTMIESA-N 0 0 224.264 0.794 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1NCCS1 ZINC000685955008 538899583 /nfs/dbraw/zinc/89/95/83/538899583.db2.gz YFEFGJOCLCGSMB-SSDOTTSWSA-N 0 0 228.277 0.316 10 0 BCAERN CCn1ccc(-c2n[nH]nc2C(=O)OC)n1 ZINC000685955020 538899785 /nfs/dbraw/zinc/89/97/85/538899785.db2.gz YUGXLLPPALRAPQ-UHFFFAOYSA-N 0 0 221.220 0.475 10 0 BCAERN CC[C@H]1CC[C@@H](c2[n-]nnc2C(=O)OC)[NH2+]1 ZINC000685955013 538899988 /nfs/dbraw/zinc/89/99/88/538899988.db2.gz YHZAHPHJUPVKRK-BQBZGAKWSA-N 0 0 224.264 0.794 10 0 BCAERN CNCC(F)(F)Cn1cc(OC)cn1 ZINC000685956247 538902198 /nfs/dbraw/zinc/90/21/98/538902198.db2.gz AZMLBOZYAOXDRF-UHFFFAOYSA-N 0 0 205.208 0.746 10 0 BCAERN C[C@H](CNCC(F)(F)C(=O)[O-])[NH+](C)C ZINC000685956723 538902930 /nfs/dbraw/zinc/90/29/30/538902930.db2.gz DZGWSHWRHYSPTC-ZCFIWIBFSA-N 0 0 210.224 0.246 10 0 BCAERN C[C@@H](CNCC(F)(F)C(=O)[O-])[NH+](C)C ZINC000685956722 538903046 /nfs/dbraw/zinc/90/30/46/538903046.db2.gz DZGWSHWRHYSPTC-LURJTMIESA-N 0 0 210.224 0.246 10 0 BCAERN O=C([O-])C(F)(F)CNC1(CO)CCC1 ZINC000685957107 538903529 /nfs/dbraw/zinc/90/35/29/538903529.db2.gz MQVBGIAZPNZNHH-UHFFFAOYSA-N 0 0 209.192 0.211 10 0 BCAERN C[C@@H](C[NH+](C)C)NCC(F)(F)C(=O)[O-] ZINC000685957273 538904324 /nfs/dbraw/zinc/90/43/24/538904324.db2.gz PHOLOQIHNZUTHS-LURJTMIESA-N 0 0 210.224 0.246 10 0 BCAERN C[C@H](C[NH+](C)C)NCC(F)(F)C(=O)[O-] ZINC000685957274 538904533 /nfs/dbraw/zinc/90/45/33/538904533.db2.gz PHOLOQIHNZUTHS-ZCFIWIBFSA-N 0 0 210.224 0.246 10 0 BCAERN NCC(F)(F)CN1CC2(C1)CCCO2 ZINC000685957505 538904890 /nfs/dbraw/zinc/90/48/90/538904890.db2.gz TWGOYILYXYYOSY-UHFFFAOYSA-N 0 0 206.236 0.445 10 0 BCAERN CCO[C@@H]1CCN(CC(F)(F)CN)C1 ZINC000685957676 538905111 /nfs/dbraw/zinc/90/51/11/538905111.db2.gz XSWBQQVETUXWCV-MRVPVSSYSA-N 0 0 208.252 0.691 10 0 BCAERN COC(=O)C1=C(O)CC2(C1)CCOCC2 ZINC000685958619 538906033 /nfs/dbraw/zinc/90/60/33/538906033.db2.gz BKYVOTKKFJUMRU-MRVPVSSYSA-N 0 0 212.245 0.935 10 0 BCAERN COC[C@]1(C)[C@H](C)C(=O)NC12CCOCC2 ZINC000685959044 538906252 /nfs/dbraw/zinc/90/62/52/538906252.db2.gz ISUBDDAIGUOUIG-MWLCHTKSSA-N 0 0 227.304 0.954 10 0 BCAERN O=C1C[C@H]([C@H]2CCCO2)C2(CCOCC2)N1 ZINC000685958662 538906513 /nfs/dbraw/zinc/90/65/13/538906513.db2.gz DCBCIWZWKDAUMV-NXEZZACHSA-N 0 0 225.288 0.851 10 0 BCAERN COC[C@@]1(C)[C@H](C)C(=O)NC12CCOCC2 ZINC000685959043 538906558 /nfs/dbraw/zinc/90/65/58/538906558.db2.gz ISUBDDAIGUOUIG-KOLCDFICSA-N 0 0 227.304 0.954 10 0 BCAERN CO[C@H]1CC[C@@]12CC(=O)NC21CCOCC1 ZINC000685959528 538906696 /nfs/dbraw/zinc/90/66/96/538906696.db2.gz PDSQLHUSVIMFLI-GXSJLCMTSA-N 0 0 225.288 0.851 10 0 BCAERN C[C@@H]1C[C@@]2(CO1)CC(=O)NC21CCOCC1 ZINC000685959477 538906824 /nfs/dbraw/zinc/90/68/24/538906824.db2.gz OHDAJIWNHFKHJD-KOLCDFICSA-N 0 0 225.288 0.851 10 0 BCAERN COC[C@H](C)[C@H]1CC(=O)NC12CCOCC2 ZINC000685959444 538906920 /nfs/dbraw/zinc/90/69/20/538906920.db2.gz NZOQGZRLOZNTFG-VHSXEESVSA-N 0 0 227.304 0.954 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H]1CSCN1 ZINC000685952522 538896347 /nfs/dbraw/zinc/89/63/47/538896347.db2.gz AEIXMLBSGKOWQA-YFKPBYRVSA-N 0 0 228.277 0.316 10 0 BCAERN CCOC(=O)c1nn[n-]c1[C@H]1CCCC[NH2+]1 ZINC000685952606 538896465 /nfs/dbraw/zinc/89/64/65/538896465.db2.gz BHNKTIXJBJYYSA-SSDOTTSWSA-N 0 0 224.264 0.796 10 0 BCAERN CCOC(=O)c1n[nH]nc1[C@@H](C)COC ZINC000685952628 538896661 /nfs/dbraw/zinc/89/66/61/538896661.db2.gz BJPVJMVFNCTWAM-LURJTMIESA-N 0 0 213.237 0.731 10 0 BCAERN O=C([O-])c1n[nH]nc1C12CCC(CC1)[NH2+]2 ZINC000685952807 538896739 /nfs/dbraw/zinc/89/67/39/538896739.db2.gz CQGIZMSUGQMTLG-UHFFFAOYSA-N 0 0 208.221 0.244 10 0 BCAERN CCS(=O)(=O)CCCn1cnc(N)c1 ZINC000685964312 538911106 /nfs/dbraw/zinc/91/11/06/538911106.db2.gz YCNJJJZMHAYSAA-UHFFFAOYSA-N 0 0 217.294 0.290 10 0 BCAERN C[C@H]([NH3+])c1nn(-c2ccncn2)cc1[O-] ZINC000685965558 538911883 /nfs/dbraw/zinc/91/18/83/538911883.db2.gz JSERHPPGYAJNRT-LURJTMIESA-N 0 0 205.221 0.388 10 0 BCAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@@H]21 ZINC000572419761 398142107 /nfs/dbraw/zinc/14/21/07/398142107.db2.gz YMFCGKUDBJGYRG-RVMXOQNASA-N 0 0 243.347 0.883 10 0 BCAERN COC[C@H](C)OC[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@H]21 ZINC000572419763 398142641 /nfs/dbraw/zinc/14/26/41/398142641.db2.gz YMFCGKUDBJGYRG-WUHRBBMRSA-N 0 0 243.347 0.883 10 0 BCAERN CC[C@@H](C)CS(=O)(=O)N1CC(NC(C)=O)C1 ZINC000188558063 349466145 /nfs/dbraw/zinc/46/61/45/349466145.db2.gz LZVHLCIZFYFMDP-MRVPVSSYSA-N 0 0 248.348 0.183 10 0 BCAERN Nc1cccc([C@H]2CCN(S(N)(=O)=O)C2)c1 ZINC000616611949 349474930 /nfs/dbraw/zinc/47/49/30/349474930.db2.gz YDSSRIGIXCOZOL-VIFPVBQESA-N 0 0 241.316 0.262 10 0 BCAERN CCN(CC)C(=O)C[N@@H+]1CC[C@@H](CCO)C1 ZINC000161576064 349474978 /nfs/dbraw/zinc/47/49/78/349474978.db2.gz KZCLIUDLNBYKIY-NSHDSACASA-N 0 0 228.336 0.559 10 0 BCAERN C[C@H]1NC(=O)N(C[Si](C)(C)C)C1=O ZINC000306277312 398148702 /nfs/dbraw/zinc/14/87/02/398148702.db2.gz FSEPOVFIRPGYTC-ZCFIWIBFSA-N 0 0 200.314 0.804 10 0 BCAERN Cc1cc(C[NH2+]Cc2nnn[n-]2)c(C)n1C ZINC000052790525 178029736 /nfs/dbraw/zinc/02/97/36/178029736.db2.gz JWGMQVHVOZTJOA-UHFFFAOYSA-N 0 0 220.280 0.445 10 0 BCAERN Cc1cc(CN[C@@H]2CCC(=O)N[C@H]2C)no1 ZINC000282542865 178032533 /nfs/dbraw/zinc/03/25/33/178032533.db2.gz ZZBLJBYSBUYBNB-WCBMZHEXSA-N 0 0 223.276 0.740 10 0 BCAERN Cc1cc(CSc2nc(N)cc(=O)[nH]2)on1 ZINC000020361771 178053189 /nfs/dbraw/zinc/05/31/89/178053189.db2.gz CIKBPBFFILQWFD-UHFFFAOYSA-N 0 0 238.272 0.941 10 0 BCAERN Cc1cc(N)ccc1C(=O)N[C@@H](C)C(N)=O ZINC000044748382 178104901 /nfs/dbraw/zinc/10/49/01/178104901.db2.gz HVCJDWMOMQOVJG-ZETCQYMHSA-N 0 0 221.260 0.181 10 0 BCAERN Cc1cc(N)ccc1NC(=O)C[S@@](C)=O ZINC000040971997 178105329 /nfs/dbraw/zinc/10/53/29/178105329.db2.gz CXYDMCSODGVNSQ-HNNXBMFYSA-N 0 0 226.301 0.894 10 0 BCAERN C[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])N1c1ccn(C)c1 ZINC000536954103 398197989 /nfs/dbraw/zinc/19/79/89/398197989.db2.gz JJBDBLIGNSJKGA-KOLCDFICSA-N 0 0 237.303 0.667 10 0 BCAERN COC[C@H](C)C(=O)N1CC[C@H]([C@@H](C)O)C1 ZINC000181049796 136218261 /nfs/dbraw/zinc/21/82/61/136218261.db2.gz NKEPMYPPZRXBRV-AEJSXWLSSA-N 0 0 215.293 0.498 10 0 BCAERN C[C@H](N(C)C(=O)[C@H]1CNC(=O)C1)C1(C)CC1 ZINC000175593481 365563173 /nfs/dbraw/zinc/56/31/73/365563173.db2.gz PXUYULXQBBFEKG-DTWKUNHWSA-N 0 0 224.304 0.770 10 0 BCAERN Cc1cc(NC(=O)CC[NH2+][C@@H](C)C(=O)[O-])no1 ZINC000035387316 178128191 /nfs/dbraw/zinc/12/81/91/178128191.db2.gz DXYXMPDSCYIRGL-ZETCQYMHSA-N 0 0 241.247 0.374 10 0 BCAERN CCC[C@@H](C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000194631025 136221042 /nfs/dbraw/zinc/22/10/42/136221042.db2.gz CXJHMEGRHUWQJY-GHMZBOCLSA-N 0 0 228.336 0.869 10 0 BCAERN Cc1cc2ncnn2c(NC[C@H]2COCCO2)c1 ZINC000038062111 178170748 /nfs/dbraw/zinc/17/07/48/178170748.db2.gz XXZQRPUARWWWQV-JTQLQIEISA-N 0 0 248.286 0.865 10 0 BCAERN Cc1cc2ncnn2c(NCc2nc[nH]n2)c1 ZINC000037920022 178175953 /nfs/dbraw/zinc/17/59/53/178175953.db2.gz OVBPRLQIYVCCJF-UHFFFAOYSA-N 0 0 229.247 0.768 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1ncco1 ZINC000616648380 398221922 /nfs/dbraw/zinc/22/19/22/398221922.db2.gz MJMSTJVBSIJQCT-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN Cc1cc(NN)n2nc(N3CCCCC3)nc2n1 ZINC000057329200 178176992 /nfs/dbraw/zinc/17/69/92/178176992.db2.gz LFGQNSMJPORTMV-UHFFFAOYSA-N 0 0 247.306 0.709 10 0 BCAERN CS(=O)(=O)N1CCOCC[C@H]1c1ncc[nH]1 ZINC000616658696 398222990 /nfs/dbraw/zinc/22/29/90/398222990.db2.gz KBPVSASHBSYVIF-QMMMGPOBSA-N 0 0 245.304 0.133 10 0 BCAERN CC(C)[C@H]1COCCN(S(C)(=O)=O)C1 ZINC000616663161 398223902 /nfs/dbraw/zinc/22/39/02/398223902.db2.gz HBBISFYGEABXOP-SECBINFHSA-N 0 0 221.322 0.550 10 0 BCAERN Cc1cc(S(=O)(=O)NO)ccc1F ZINC000041213305 178216562 /nfs/dbraw/zinc/21/65/62/178216562.db2.gz IEGYZSSHAOSTOY-UHFFFAOYSA-N 0 0 205.210 0.802 10 0 BCAERN C[C@@H]1CN(C(=O)COC(F)F)C[C@@H](C)O1 ZINC000334254756 136225001 /nfs/dbraw/zinc/22/50/01/136225001.db2.gz KVTKFHLTYQIGCM-RNFRBKRXSA-N 0 0 223.219 0.861 10 0 BCAERN Cc1cnccc1CN1CCOC[C@@H]1CO ZINC000625555792 343989491 /nfs/dbraw/zinc/98/94/91/343989491.db2.gz UTYLYBJPCWWZQT-LBPRGKRZSA-N 0 0 222.288 0.583 10 0 BCAERN CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)N(C)C)C1 ZINC000150855753 323000857 /nfs/dbraw/zinc/00/08/57/323000857.db2.gz HHOKRKAOIYMQJV-ZJUUUORDSA-N 0 0 213.325 0.986 10 0 BCAERN Cc1cc([C@H](C)NCCn2cncn2)no1 ZINC000309519788 178248715 /nfs/dbraw/zinc/24/87/15/178248715.db2.gz ZRSZUBHLIULAOU-VIFPVBQESA-N 0 0 221.264 0.925 10 0 BCAERN CCCCN(CCO)c1ncc[nH]c1=O ZINC000165396506 538935541 /nfs/dbraw/zinc/93/55/41/538935541.db2.gz FWPWCXFNBKFFDL-UHFFFAOYSA-N 0 0 211.265 0.369 10 0 BCAERN C[C@@H](CC1CCC1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000634368078 361812026 /nfs/dbraw/zinc/81/20/26/361812026.db2.gz XBKQUXSBPZJSAM-WPRPVWTQSA-N 0 0 224.304 0.817 10 0 BCAERN Cc1cc([C@H]([NH3+])c2nnn[n-]2)ccc1F ZINC000050559651 178263123 /nfs/dbraw/zinc/26/31/23/178263123.db2.gz UXBXAKPXMJUXTD-QMMMGPOBSA-N 0 0 207.212 0.695 10 0 BCAERN Cc1c(C[NH2+]C2(C(=O)[O-])CCC2)cnn1C ZINC000417572630 398241311 /nfs/dbraw/zinc/24/13/11/398241311.db2.gz VUUUABXXDSZDBF-UHFFFAOYSA-N 0 0 223.276 0.825 10 0 BCAERN COCC[C@H](C)n1cc(N)c(C(N)=O)n1 ZINC000229730471 538940668 /nfs/dbraw/zinc/94/06/68/538940668.db2.gz NGZCSJCCKCENCH-LURJTMIESA-N 0 0 212.253 0.162 10 0 BCAERN Cc1cc2c(s1)N[C@@H](CNN)NC2=O ZINC000075422978 178293505 /nfs/dbraw/zinc/29/35/05/178293505.db2.gz UFKGXZVOSHBXLR-LURJTMIESA-N 0 0 212.278 0.001 10 0 BCAERN C[C@@H](NC[C@@H]1CN(C)CCO1)c1ncc[nH]1 ZINC000286279356 538943927 /nfs/dbraw/zinc/94/39/27/538943927.db2.gz VQRYKWKLBLVWKL-NXEZZACHSA-N 0 0 224.308 0.391 10 0 BCAERN C[C@H](NC[C@@H]1CN(C)CCO1)c1ncc[nH]1 ZINC000286279365 538944021 /nfs/dbraw/zinc/94/40/21/538944021.db2.gz VQRYKWKLBLVWKL-VHSXEESVSA-N 0 0 224.308 0.391 10 0 BCAERN CCCC[C@@H](NC(=O)C(C)(C)C[NH3+])C(=O)[O-] ZINC000167836108 538944410 /nfs/dbraw/zinc/94/44/10/538944410.db2.gz FPNGNEHNCMMQNE-MRVPVSSYSA-N 0 0 230.308 0.731 10 0 BCAERN COC(=O)[C@@H](C)NC(=O)N1CCCCC1 ZINC000006416215 259310904 /nfs/dbraw/zinc/31/09/04/259310904.db2.gz QXBQXQFFZKAGKM-MRVPVSSYSA-N 0 0 214.265 0.743 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N[C@@H]1CCCC1(C)C ZINC000175002109 538949674 /nfs/dbraw/zinc/94/96/74/538949674.db2.gz MCKNQKOKFWSOQW-HTQZYQBOSA-N 0 0 227.308 0.738 10 0 BCAERN Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cn1 ZINC000037143146 178384410 /nfs/dbraw/zinc/38/44/10/178384410.db2.gz OOYZGYJPVZNDET-UHFFFAOYSA-N 0 0 247.298 0.728 10 0 BCAERN C[C@H]1CN(CC(=O)N(C)C2CC2)C[C@H](C)O1 ZINC000066411056 343998682 /nfs/dbraw/zinc/99/86/82/343998682.db2.gz WSVHROHXOIJKHX-UWVGGRQHSA-N 0 0 226.320 0.716 10 0 BCAERN Cc1ccc(C(=O)CN2CCNC(=O)CC2)cc1 ZINC000062101408 178372683 /nfs/dbraw/zinc/37/26/83/178372683.db2.gz MERLZVHWAKVNSY-UHFFFAOYSA-N 0 0 246.310 1.000 10 0 BCAERN Nc1nc(Br)n(CCCCCO)n1 ZINC000231802066 538953099 /nfs/dbraw/zinc/95/30/99/538953099.db2.gz ULCTZHZBKWVBDL-UHFFFAOYSA-N 0 0 249.112 0.785 10 0 BCAERN CCC(CC)N(CCO)C(=O)[C@@H]1CCC(=O)N1 ZINC000042506848 168374645 /nfs/dbraw/zinc/37/46/45/168374645.db2.gz NCKUJRBGOTTXRC-JTQLQIEISA-N 0 0 242.319 0.275 10 0 BCAERN Cc1ccc(C(=O)N2CC[C@@H](O)C2)cc1N ZINC000061707153 178395672 /nfs/dbraw/zinc/39/56/72/178395672.db2.gz VXDPNPYUDMFSJP-SNVBAGLBSA-N 0 0 220.272 0.784 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)NCC1CC1 ZINC000179231615 538955151 /nfs/dbraw/zinc/95/51/51/538955151.db2.gz JUJCWQNMIYPCLQ-SECBINFHSA-N 0 0 225.292 0.316 10 0 BCAERN COC[C@H](C)C(=O)N[C@@H]1CCCOCC1 ZINC000180177219 538957141 /nfs/dbraw/zinc/95/71/41/538957141.db2.gz BUIYEPLQADLQOK-VHSXEESVSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)COC(C)(C)C ZINC000188833184 346844336 /nfs/dbraw/zinc/84/43/36/346844336.db2.gz MJSDHDPQSSGILF-SECBINFHSA-N 0 0 242.319 0.539 10 0 BCAERN Nc1cccn(CC23CC(C2)CO3)c1=O ZINC000716144218 538957905 /nfs/dbraw/zinc/95/79/05/538957905.db2.gz ZYQYFWIEICSGEC-UHFFFAOYSA-N 0 0 206.245 0.610 10 0 BCAERN CCC[C@@H](C)NC(=O)Cn1cc(N)cn1 ZINC000035320982 538956879 /nfs/dbraw/zinc/95/68/79/538956879.db2.gz VTSBUUJTZTVZQI-MRVPVSSYSA-N 0 0 210.281 0.770 10 0 BCAERN CO[C@@H]1CC(=O)CC[C@@H](C)OC(=O)C[C@H]1O ZINC000209574237 398273728 /nfs/dbraw/zinc/27/37/28/398273728.db2.gz RKWVKFFFOYCNSI-SZEHBUNVSA-N 0 0 230.260 0.437 10 0 BCAERN Cc1n[nH]cc1CN1CCCNC(=O)[C@H]1C ZINC000189086149 346857369 /nfs/dbraw/zinc/85/73/69/346857369.db2.gz OPUYHDRXOOEMBO-SECBINFHSA-N 0 0 222.292 0.429 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1ccco1 ZINC000189096136 346857482 /nfs/dbraw/zinc/85/74/82/346857482.db2.gz PBTUIYZZQNDFEZ-SECBINFHSA-N 0 0 208.261 0.990 10 0 BCAERN NC(=O)c1c[nH]c(C(F)(F)F)cc1=O ZINC000306643853 361831635 /nfs/dbraw/zinc/83/16/35/361831635.db2.gz XWSRGTMSKRTJIG-UHFFFAOYSA-N 0 0 206.123 0.905 10 0 BCAERN CN(C)S(=O)(=O)Oc1ccc(CO)cc1 ZINC000144200044 342712554 /nfs/dbraw/zinc/71/25/54/342712554.db2.gz JOYAGSPURIAEDV-UHFFFAOYSA-N 0 0 231.273 0.364 10 0 BCAERN [NH3+][C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)[O-] ZINC000002046245 342715312 /nfs/dbraw/zinc/71/53/12/342715312.db2.gz JAZXSGCVIRTMDJ-MRVPVSSYSA-N 0 0 247.247 0.011 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCC(=O)N[C@H]2C)cn1 ZINC000282201694 178431873 /nfs/dbraw/zinc/43/18/73/178431873.db2.gz SQJPZDQUIKQARB-ONGXEEELSA-N 0 0 247.298 0.787 10 0 BCAERN CC(C)[C@@H]1CN(C(N)=S)CCCO1 ZINC000306652371 361862856 /nfs/dbraw/zinc/86/28/56/361862856.db2.gz GHOCFBHPMGGAEP-QMMMGPOBSA-N 0 0 202.323 0.977 10 0 BCAERN COc1ccc(CS(N)(=O)=O)cc1F ZINC000038136994 538965512 /nfs/dbraw/zinc/96/55/12/538965512.db2.gz HADPFPHVWGZWCS-UHFFFAOYSA-N 0 0 219.237 0.623 10 0 BCAERN O=C1C(=O)N(CCCO)c2ccccc21 ZINC000035650058 342753886 /nfs/dbraw/zinc/75/38/86/342753886.db2.gz XMLBZKWMWRLXBX-UHFFFAOYSA-N 0 0 205.213 0.598 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CC1(CO)COC1 ZINC000084881376 342755024 /nfs/dbraw/zinc/75/50/24/342755024.db2.gz BTCQNTOTXIGRJQ-JTQLQIEISA-N 0 0 243.303 0.023 10 0 BCAERN C[C@H](NC(=O)C1(O)CCC1)[C@H]1CCCO1 ZINC000184652432 538969100 /nfs/dbraw/zinc/96/91/00/538969100.db2.gz LEXRXZBNACIRIF-DTWKUNHWSA-N 0 0 213.277 0.585 10 0 BCAERN C[C@@H]1C[NH2+]C[C@@H](C)N1S(=O)(=O)C1CC1 ZINC000070910371 361876130 /nfs/dbraw/zinc/87/61/30/361876130.db2.gz XTXKHIOBXYLVDY-HTQZYQBOSA-N 0 0 218.322 0.161 10 0 BCAERN O=S(=O)(Nc1cn[nH]c1)N1CCCC1 ZINC000035764600 342759613 /nfs/dbraw/zinc/75/96/13/342759613.db2.gz ATMRAOYMQKUCMW-UHFFFAOYSA-N 0 0 216.266 0.162 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2cn[nH]c2)C1 ZINC000035764130 342759704 /nfs/dbraw/zinc/75/97/04/342759704.db2.gz MGVMIGNBSHMHFY-ZCFIWIBFSA-N 0 0 201.251 0.009 10 0 BCAERN COCCOc1cnc2c(cc[nH]c2=O)c1 ZINC000145345447 342761174 /nfs/dbraw/zinc/76/11/74/342761174.db2.gz KSUMLOWGRINNJE-UHFFFAOYSA-N 0 0 220.228 0.948 10 0 BCAERN O=C([O-])[C@H]1[NH2+]C[C@H](O)[C@H]1c1ccccc1 ZINC000146167559 342767059 /nfs/dbraw/zinc/76/70/59/342767059.db2.gz USOREECWWPHFRO-AEJSXWLSSA-N 0 0 207.229 0.188 10 0 BCAERN O=C1[C@@H]2Cc3ccccc3N2C(=O)[C@@H]2CCCN12 ZINC000147914866 342784338 /nfs/dbraw/zinc/78/43/38/342784338.db2.gz RWRRYFGKSRZBGA-RYUDHWBXSA-N 0 0 242.278 0.949 10 0 BCAERN CCOC(=O)C=CNNc1cc(C#N)ccn1 ZINC000148215032 342788434 /nfs/dbraw/zinc/78/84/34/342788434.db2.gz CXRQMYUAFQHYLX-GQCTYLIASA-N 0 0 232.243 0.947 10 0 BCAERN Cc1c(N)n(-c2ccccc2)nc1C(N)=O ZINC000148991013 342792817 /nfs/dbraw/zinc/79/28/17/342792817.db2.gz MZRJQEIDCWTHAV-UHFFFAOYSA-N 0 0 216.244 0.862 10 0 BCAERN CN1CCO[C@@H](C[NH3+])[C@@H]1c1cscn1 ZINC000126871727 342794066 /nfs/dbraw/zinc/79/40/66/342794066.db2.gz RNAZFNGUTDWJHG-IUCAKERBSA-N 0 0 213.306 0.474 10 0 BCAERN CC(C)OCCN(C)CC(F)(F)CN ZINC000379642655 538979092 /nfs/dbraw/zinc/97/90/92/538979092.db2.gz WBILRTVQRPKIHZ-UHFFFAOYSA-N 0 0 210.268 0.937 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N(C)CCO ZINC000188300922 538978136 /nfs/dbraw/zinc/97/81/36/538978136.db2.gz OPQXQSJQPWJZTF-DTWKUNHWSA-N 0 0 201.266 0.252 10 0 BCAERN CCOc1cc(N[C@@H]2CCOC[C@@H]2O)ncn1 ZINC000624688677 342820135 /nfs/dbraw/zinc/82/01/35/342820135.db2.gz VTPWUUZMCZUFHK-BDAKNGLRSA-N 0 0 239.275 0.437 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1ncc(F)cn1 ZINC000624688939 342820400 /nfs/dbraw/zinc/82/04/00/342820400.db2.gz XRFCEHUJBLCKPG-JGVFFNPUSA-N 0 0 213.212 0.177 10 0 BCAERN COc1cc(C)nc(N[C@H]2CCOC[C@@H]2O)n1 ZINC000624688914 342820588 /nfs/dbraw/zinc/82/05/88/342820588.db2.gz XKBCMQSPSOIEOE-IUCAKERBSA-N 0 0 239.275 0.355 10 0 BCAERN O=C(Cn1ccnc1)NC[C@@H]1CCCC[C@@H]1O ZINC000380219612 538987522 /nfs/dbraw/zinc/98/75/22/538987522.db2.gz LTSINIVAUBPUEK-QWRGUYRKSA-N 0 0 237.303 0.550 10 0 BCAERN C[C@H](NC(=O)N1CC(CO)C1)[C@@H]1CCCO1 ZINC000191112651 538990705 /nfs/dbraw/zinc/99/07/05/538990705.db2.gz XHUWEFIEHNJNAZ-WPRPVWTQSA-N 0 0 228.292 0.188 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCC(=O)N(C)C ZINC000191245769 538991854 /nfs/dbraw/zinc/99/18/54/538991854.db2.gz KVRIMYSOXCZQQS-BDAKNGLRSA-N 0 0 228.292 0.006 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)NCC1(C)COC1 ZINC000191655480 538992982 /nfs/dbraw/zinc/99/29/82/538992982.db2.gz RLVKQISGHLLMLM-NXEZZACHSA-N 0 0 227.304 0.954 10 0 BCAERN CNC(=O)[C@H](Nc1cccnn1)C(C)C ZINC000379952557 538982827 /nfs/dbraw/zinc/98/28/27/538982827.db2.gz UGWLVHZUFCHWFB-SECBINFHSA-N 0 0 208.265 0.081 10 0 BCAERN COc1cc(NC(=O)[C@H]2CNC(=O)C2)ccn1 ZINC000379976372 538983479 /nfs/dbraw/zinc/98/34/79/538983479.db2.gz OGQGZHQHBHEVFM-SSDOTTSWSA-N 0 0 235.243 0.165 10 0 BCAERN C[C@H](c1nc2ccccc2n1C)S(N)(=O)=O ZINC000050350157 539010736 /nfs/dbraw/zinc/01/07/36/539010736.db2.gz YFDKCWZEPPIGDU-SSDOTTSWSA-N 0 0 239.300 0.923 10 0 BCAERN COc1cccc(CS(N)(=O)=O)c1OC ZINC000050350174 539010799 /nfs/dbraw/zinc/01/07/99/539010799.db2.gz SGVUAOZPJGTLDX-UHFFFAOYSA-N 0 0 231.273 0.492 10 0 BCAERN COc1ccc(CS(N)(=O)=O)c(OC)c1 ZINC000050349998 539010968 /nfs/dbraw/zinc/01/09/68/539010968.db2.gz VVCHGAIYVBLCAC-UHFFFAOYSA-N 0 0 231.273 0.492 10 0 BCAERN CCN(C[C@H](C)OC)CC(F)(F)CN ZINC000383382225 539011541 /nfs/dbraw/zinc/01/15/41/539011541.db2.gz UZKACJNGMFVCSR-QMMMGPOBSA-N 0 0 210.268 0.937 10 0 BCAERN C[C@@H]1C[C@H]1Nc1nccnc1N[C@H]1C[C@H]1C ZINC000381260122 538997192 /nfs/dbraw/zinc/99/71/92/538997192.db2.gz RRLAZEAWEGOHSU-KYXWUPHJSA-N 0 0 218.304 0.961 10 0 BCAERN c1cn2c(n1)CC[C@@H](NCc1cocn1)C2 ZINC000390233652 539020539 /nfs/dbraw/zinc/02/05/39/539020539.db2.gz FDOXYXMAIPRCDV-SECBINFHSA-N 0 0 218.260 0.976 10 0 BCAERN CON(C)C(=O)[C@H]1C[C@@H]1c1cncnc1 ZINC000238345896 259325578 /nfs/dbraw/zinc/32/55/78/259325578.db2.gz STGYWBOEIKXJEP-BDAKNGLRSA-N 0 0 207.233 0.600 10 0 BCAERN CC(C)[C@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH2+]CC1 ZINC000725267285 539027024 /nfs/dbraw/zinc/02/70/24/539027024.db2.gz XVVIJKPZVXBDLV-BXKDBHETSA-N 0 0 240.303 0.165 10 0 BCAERN COC(OC)C(=O)C1=C(O)CCCC1 ZINC000107944212 539027374 /nfs/dbraw/zinc/02/73/74/539027374.db2.gz FCQCREMSMMCJTA-SSDOTTSWSA-N 0 0 200.234 0.934 10 0 BCAERN CCCOCn1cc(N)c(C(=O)OC)n1 ZINC000709728589 539027462 /nfs/dbraw/zinc/02/74/62/539027462.db2.gz PAPWPAROMZLPMN-UHFFFAOYSA-N 0 0 213.237 0.636 10 0 BCAERN C[C@H]([C@H]([NH3+])C(=O)[O-])n1cc(C2CC2)cn1 ZINC000710816493 539028220 /nfs/dbraw/zinc/02/82/20/539028220.db2.gz JSCQZDKJTUUUBJ-MUWHJKNJSA-N 0 0 209.249 0.733 10 0 BCAERN C[N@@H+]1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1C(=O)[O-] ZINC000118605885 259324836 /nfs/dbraw/zinc/32/48/36/259324836.db2.gz AZGABNOEFBPTEM-JGVFFNPUSA-N 0 0 244.291 0.668 10 0 BCAERN Nc1nc(-c2cccnc2)nc(=S)[nH]1 ZINC000105976059 539016532 /nfs/dbraw/zinc/01/65/32/539016532.db2.gz WAXCYHMUEQWFPH-UHFFFAOYSA-N 0 0 205.246 0.805 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@@H]1CSCN1 ZINC000037001103 398298822 /nfs/dbraw/zinc/29/88/22/398298822.db2.gz WMLPWKZZPAYUTD-VGMNWLOBSA-N 0 0 230.333 0.069 10 0 BCAERN O=C1NCCCN[C@H]1c1ccc(F)cc1 ZINC000107089105 539019734 /nfs/dbraw/zinc/01/97/34/539019734.db2.gz ZRJFJZKFMZAAJZ-JTQLQIEISA-N 0 0 208.236 0.976 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C(N)=O)CC[C@H]1C ZINC000042429658 361997985 /nfs/dbraw/zinc/99/79/85/361997985.db2.gz ZYUKGTBUDKHWDK-CSMHCCOUSA-N 0 0 214.265 0.045 10 0 BCAERN C[C@H](C1CC1)n1cc(S(N)(=O)=O)cn1 ZINC000042415297 361999265 /nfs/dbraw/zinc/99/92/65/361999265.db2.gz LUUKEZZXMHIWIQ-ZCFIWIBFSA-N 0 0 215.278 0.502 10 0 BCAERN CCN(C)S(=O)(=O)c1ncccc1N ZINC000233432364 342862475 /nfs/dbraw/zinc/86/24/75/342862475.db2.gz RWBXSNFSHYOISS-UHFFFAOYSA-N 0 0 215.278 0.304 10 0 BCAERN CS(=O)(=O)CC[C@H]1CSCC1=O ZINC000134558064 342865778 /nfs/dbraw/zinc/86/57/78/342865778.db2.gz RPOUVHXIZNIHME-LURJTMIESA-N 0 0 208.304 0.353 10 0 BCAERN C[C@H](C(=O)N1C[C@H](O)CC[C@H]1C)n1cccn1 ZINC000399169811 398304557 /nfs/dbraw/zinc/30/45/57/398304557.db2.gz GGHAEANFHOXBGP-GMTAPVOTSA-N 0 0 237.303 0.816 10 0 BCAERN CCn1ccc(NS(=O)(=O)CC)n1 ZINC000014248957 342878702 /nfs/dbraw/zinc/87/87/02/342878702.db2.gz LRDFLYUWJNTHTE-UHFFFAOYSA-N 0 0 203.267 0.665 10 0 BCAERN C[C@@H]1OCC[C@@H]1N1C(=S)N=NC1CO ZINC000134577954 342869732 /nfs/dbraw/zinc/86/97/32/342869732.db2.gz ALWSULUACGWUFB-WDSKDSINSA-N 0 0 215.278 0.409 10 0 BCAERN C[C@H]1OCC[C@@H]1N1C(=S)N=NC1N ZINC000134596089 342872746 /nfs/dbraw/zinc/87/27/46/342872746.db2.gz HQCQHZVXQLKQHP-UHNVWZDZSA-N 0 0 200.267 0.499 10 0 BCAERN Cc1nonc1C[C@H]1CSC[C@@H]1O ZINC000134657014 342875393 /nfs/dbraw/zinc/87/53/93/342875393.db2.gz CFWBRBAPRJCCFO-XPUUQOCRSA-N 0 0 200.263 0.644 10 0 BCAERN Cc1nonc1C[C@H]1CSC[C@H]1O ZINC000134657051 342875427 /nfs/dbraw/zinc/87/54/27/342875427.db2.gz CFWBRBAPRJCCFO-POYBYMJQSA-N 0 0 200.263 0.644 10 0 BCAERN Cc1nonc1C[C@@H]1CSC[C@H]1O ZINC000134657033 342875436 /nfs/dbraw/zinc/87/54/36/342875436.db2.gz CFWBRBAPRJCCFO-HTRCEHHLSA-N 0 0 200.263 0.644 10 0 BCAERN O[C@H]1CSC[C@H]1CCN1CCOCC1 ZINC000134677222 342876012 /nfs/dbraw/zinc/87/60/12/342876012.db2.gz OXZYNRHLOWGUEV-ZJUUUORDSA-N 0 0 217.334 0.433 10 0 BCAERN CCCC(=O)NC[C@@H]1CN(CC)CCO1 ZINC000134691774 342877471 /nfs/dbraw/zinc/87/74/71/342877471.db2.gz VRIOCCZAPDOUQI-SNVBAGLBSA-N 0 0 214.309 0.623 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)C(F)(F)F)C1 ZINC000134693067 342877602 /nfs/dbraw/zinc/87/76/02/342877602.db2.gz HPNMJJAAPSXWJB-ZETCQYMHSA-N 0 0 240.225 0.386 10 0 BCAERN CC(C)(C)ON[C@H]1CCCS(=O)(=O)C1 ZINC000134486305 342858324 /nfs/dbraw/zinc/85/83/24/342858324.db2.gz VKWYDOFRJMVCMW-QMMMGPOBSA-N 0 0 221.322 0.883 10 0 BCAERN CC(=O)N1CCOC[C@H](Oc2cccnc2)C1 ZINC000096296484 398317271 /nfs/dbraw/zinc/31/72/71/398317271.db2.gz HFOCEBGDRPTNEZ-GFCCVEGCSA-N 0 0 236.271 0.708 10 0 BCAERN COc1c(Cl)ncnc1NCCO ZINC000134736197 342881027 /nfs/dbraw/zinc/88/10/27/342881027.db2.gz RYTCQJQGQALNFZ-UHFFFAOYSA-N 0 0 203.629 0.543 10 0 BCAERN CCc1noc([C@@H]2CSC[C@H]2O)n1 ZINC000134770621 342884063 /nfs/dbraw/zinc/88/40/63/342884063.db2.gz RHJFBCDBIFCAQX-PHDIDXHHSA-N 0 0 200.263 0.823 10 0 BCAERN CCc1nnc([C@@H]2CN(C(C)=O)CCO2)[nH]1 ZINC000173556263 346871712 /nfs/dbraw/zinc/87/17/12/346871712.db2.gz IVCNVZFWKDUXPX-QMMMGPOBSA-N 0 0 224.264 0.287 10 0 BCAERN C[C@@H]1NCN(C[C@@H]2CCSC2)C1=O ZINC000228628617 398325406 /nfs/dbraw/zinc/32/54/06/398325406.db2.gz BJXVYGAVVGIVJR-YUMQZZPRSA-N 0 0 200.307 0.517 10 0 BCAERN C[C@@H](C[NH+]1CCN(CC(F)F)CC1)C(=O)[O-] ZINC000575441654 398328340 /nfs/dbraw/zinc/32/83/40/398328340.db2.gz XRUBAMOCXNATTM-QMMMGPOBSA-N 0 0 236.262 0.590 10 0 BCAERN COC(=O)c1ccc2c(n1)NC(=O)CC2 ZINC000144123253 362003612 /nfs/dbraw/zinc/00/36/12/362003612.db2.gz WMDLOXSGMMHPTC-UHFFFAOYSA-N 0 0 206.201 0.292 10 0 BCAERN CC[C@@H]1C[C@H]1CNC(=O)[C@@]1(OC)CCOC1 ZINC000401682117 529455042 /nfs/dbraw/zinc/45/50/42/529455042.db2.gz LDKLMSPPBDHBMQ-JFGNBEQYSA-N 0 0 227.304 0.954 10 0 BCAERN CC[C@@H]1C[C@H]1CNC(=O)[C@]1(OC)CCOC1 ZINC000401682121 529455174 /nfs/dbraw/zinc/45/51/74/529455174.db2.gz LDKLMSPPBDHBMQ-SCVCMEIPSA-N 0 0 227.304 0.954 10 0 BCAERN CCN(CC)C(=O)CN1[C@@H](C)COC[C@@H]1C ZINC000120952161 398337384 /nfs/dbraw/zinc/33/73/84/398337384.db2.gz SPIQKOUQCYETDB-QWRGUYRKSA-N 0 0 228.336 0.964 10 0 BCAERN Cn1nnc(Br)c1C=NO ZINC000378964554 346887084 /nfs/dbraw/zinc/88/70/84/346887084.db2.gz SBJLSUMUDKKTEN-UHFFFAOYSA-N 0 0 205.015 0.386 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H](O)[C@@H]1C ZINC000306660252 398340026 /nfs/dbraw/zinc/34/00/26/398340026.db2.gz MOHROBWXIXHVFQ-JGVFFNPUSA-N 0 0 207.295 0.181 10 0 BCAERN CCCCOC[C@@H](O)C[N@H+](C)C[C@H](C)C(=O)[O-] ZINC000300300224 398344721 /nfs/dbraw/zinc/34/47/21/398344721.db2.gz SNHIZOWDZNJLKD-QWRGUYRKSA-N 0 0 247.335 0.817 10 0 BCAERN C[C@@H](O)[C@@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000387597054 346909821 /nfs/dbraw/zinc/90/98/21/346909821.db2.gz UZIYANLGSNGBRR-DOLQZWNJSA-N 0 0 215.293 0.281 10 0 BCAERN CC(=O)[C@H]1CN1S(=O)(=O)c1ccc(C)cc1 ZINC000036373696 342983093 /nfs/dbraw/zinc/98/30/93/342983093.db2.gz ZPSARUMKSSMQLK-JHJMLUEUSA-N 0 0 239.296 0.957 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1CCCOC1 ZINC000084446410 342986220 /nfs/dbraw/zinc/98/62/20/342986220.db2.gz MNBNKBRSSKSTAF-KYHHOPLUSA-N 0 0 213.277 0.300 10 0 BCAERN C[C@@H]([NH2+]CC1CC(O)C1)c1nccn1C ZINC000084446360 342986336 /nfs/dbraw/zinc/98/63/36/342986336.db2.gz XRJWYKXBTVHHJC-XNWIYYODSA-N 0 0 209.293 0.842 10 0 BCAERN N[C@H](C(=O)NCc1ccccc1)c1cnccn1 ZINC000036427639 342998202 /nfs/dbraw/zinc/99/82/02/342998202.db2.gz HLYQXGXJKYXZCB-LBPRGKRZSA-N 0 0 242.282 0.793 10 0 BCAERN CC(C)(C)On1c(=O)[nH]c(=O)c2cccnc21 ZINC000117810209 343016607 /nfs/dbraw/zinc/01/66/07/343016607.db2.gz ZOAIMVVTANRPRV-UHFFFAOYSA-N 0 0 235.243 0.312 10 0 BCAERN O=C(c1cccnc1)[C@H]1CCS(=O)(=O)C1 ZINC000043299636 343041019 /nfs/dbraw/zinc/04/10/19/343041019.db2.gz FUVSVPDHGFTFOQ-VIFPVBQESA-N 0 0 225.269 0.699 10 0 BCAERN CC(C)N(C)S(=O)(=O)Nc1cn[nH]c1 ZINC000042520528 362005454 /nfs/dbraw/zinc/00/54/54/362005454.db2.gz WXYBJKALUYWSFP-UHFFFAOYSA-N 0 0 218.282 0.407 10 0 BCAERN CSC(=NC#N)N1CC(O)(C2CC2)C1 ZINC000384151042 343056294 /nfs/dbraw/zinc/05/62/94/343056294.db2.gz PGCAYXDBBIMLCF-UHFFFAOYSA-N 0 0 211.290 0.643 10 0 BCAERN CCc1c(N)n[nH]c1[C@H](C)S(C)(=O)=O ZINC000167746688 346922684 /nfs/dbraw/zinc/92/26/84/346922684.db2.gz MITBHDAAFBPZCE-YFKPBYRVSA-N 0 0 217.294 0.660 10 0 BCAERN Cn1c2ccc(C=O)cc2[nH]c(=O)c1=O ZINC000140270745 343071773 /nfs/dbraw/zinc/07/17/73/343071773.db2.gz PFSZLQFFWBRAFJ-UHFFFAOYSA-N 0 0 204.185 0.039 10 0 BCAERN CC(C)(C)OC(=O)CN1CCCCC(=O)C1=O ZINC000584880057 343080444 /nfs/dbraw/zinc/08/04/44/343080444.db2.gz BVBWAVPOJCTDER-UHFFFAOYSA-N 0 0 241.287 0.910 10 0 BCAERN CCOC(=O)C1=CSC2=NC(=N)NC(=O)[C@@H]12 ZINC000584880240 343080621 /nfs/dbraw/zinc/08/06/21/343080621.db2.gz IQIMYJRKEYFGLK-RXMQYKEDSA-N 0 0 239.256 0.259 10 0 BCAERN C[C@H](C(N)=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000584880707 343081226 /nfs/dbraw/zinc/08/12/26/343081226.db2.gz MSSUZRHEQIPHRC-BDAKNGLRSA-N 0 0 220.272 0.985 10 0 BCAERN C[C@@H](C(N)=O)C(=O)N[C@@H](C)c1ccccc1 ZINC000584880710 343081497 /nfs/dbraw/zinc/08/14/97/343081497.db2.gz MSSUZRHEQIPHRC-IUCAKERBSA-N 0 0 220.272 0.985 10 0 BCAERN O=C1N[C@H]2CCCC[C@@H]2C(=O)N2CCC[C@@H]12 ZINC000141018679 343087918 /nfs/dbraw/zinc/08/79/18/343087918.db2.gz GPOLQBRXKGQVIX-GUBZILKMSA-N 0 0 222.288 0.666 10 0 BCAERN CN=C1NC(=O)[C@H](c2csc(C)c2)N1 ZINC000306669336 362031978 /nfs/dbraw/zinc/03/19/78/362031978.db2.gz GQNFPISWGCUKJJ-ZETCQYMHSA-N 0 0 209.274 0.803 10 0 BCAERN CN=C1NC(=O)[C@@H](c2csc(C)c2)N1 ZINC000306669334 362032606 /nfs/dbraw/zinc/03/26/06/362032606.db2.gz GQNFPISWGCUKJJ-SSDOTTSWSA-N 0 0 209.274 0.803 10 0 BCAERN Cc1cc(C(=O)[O-])nn1C1CC[NH2+]CC1 ZINC000082656046 343074951 /nfs/dbraw/zinc/07/49/51/343074951.db2.gz HNTRDFYMPJHCIQ-UHFFFAOYSA-N 0 0 209.249 0.814 10 0 BCAERN COC(=O)[C@@H]1C[NH2+]C[C@@H](N2CCCC2)C1 ZINC000107214238 343075409 /nfs/dbraw/zinc/07/54/09/343075409.db2.gz IIDSVJFGGREHFW-UWVGGRQHSA-N 0 0 212.293 0.233 10 0 BCAERN C[C@H](O)CN1CCN(C(=O)C(C)(C)C)C[C@@H]1C ZINC000246585525 362010793 /nfs/dbraw/zinc/01/07/93/362010793.db2.gz ANLOKKRWDZPCSY-QWRGUYRKSA-N 0 0 242.363 0.946 10 0 BCAERN C[NH+](C)C[C@H](O)C[C@]1(C(=O)[O-])CCCOC1 ZINC000309350305 343077345 /nfs/dbraw/zinc/07/73/45/343077345.db2.gz BRLGHGDHWJFPDN-MWLCHTKSSA-N 0 0 231.292 0.180 10 0 BCAERN CCOC(=O)[C@]1(C)NCCc2nc[nH]c21 ZINC000260636610 343077530 /nfs/dbraw/zinc/07/75/30/343077530.db2.gz RUVPMQMRIIQYGM-SNVBAGLBSA-N 0 0 209.249 0.334 10 0 BCAERN CO[C@]1(c2c[nH]c3ccccc32)NC(=O)NC1=O ZINC000014676737 343128182 /nfs/dbraw/zinc/12/81/82/343128182.db2.gz HFMPWSSOWNDCKQ-LBPRGKRZSA-N 0 0 245.238 0.807 10 0 BCAERN C[C@]1(CNC(=O)[C@H]2CNC(=O)C2)CC1(F)F ZINC000618604129 343129579 /nfs/dbraw/zinc/12/95/79/343129579.db2.gz OJTPHWZXTGLNMG-HZGVNTEJSA-N 0 0 232.230 0.284 10 0 BCAERN Cn1nc(C(N)=O)c(N)c1C1CCCC1 ZINC000144425047 343134563 /nfs/dbraw/zinc/13/45/63/343134563.db2.gz KQCDWLHLSZTUPN-UHFFFAOYSA-N 0 0 208.265 0.759 10 0 BCAERN CCOC(=O)C(O)=CC(=O)C1CCOCC1 ZINC000144494113 343135247 /nfs/dbraw/zinc/13/52/47/343135247.db2.gz TXVBIQBTDSRQDW-UHFFFAOYSA-N 0 0 228.244 0.504 10 0 BCAERN CS(=O)(=O)N[C@@H]1COc2ccccc21 ZINC000058506988 136271861 /nfs/dbraw/zinc/27/18/61/136271861.db2.gz ICHREIQINKRKNN-MRVPVSSYSA-N 0 0 213.258 0.669 10 0 BCAERN CCOC(=O)CCC(=O)N(CC)CCO ZINC000037861091 343144321 /nfs/dbraw/zinc/14/43/21/343144321.db2.gz BQQVWNMIFJEYRC-UHFFFAOYSA-N 0 0 217.265 0.171 10 0 BCAERN CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000144976071 343144773 /nfs/dbraw/zinc/14/47/73/343144773.db2.gz DXEBEBWSXDYZRA-SECBINFHSA-N 0 0 228.292 0.784 10 0 BCAERN c1cc(CNN2CCOCC2)cc2c1OCO2 ZINC000214288780 343214643 /nfs/dbraw/zinc/21/46/43/343214643.db2.gz MFVZDDNCACVKQM-UHFFFAOYSA-N 0 0 236.271 0.752 10 0 BCAERN CCC1(C(=O)N2CCO[C@@H](CO)C2)CC1 ZINC000308824846 168430868 /nfs/dbraw/zinc/43/08/68/168430868.db2.gz RUQUZSZWTUESHM-SECBINFHSA-N 0 0 213.277 0.396 10 0 BCAERN COc1ccc(N(C)C(=O)[C@H]2CNC(=O)C2)cc1 ZINC000134918460 343192333 /nfs/dbraw/zinc/19/23/33/343192333.db2.gz IFJXNOTVROVCTO-SECBINFHSA-N 0 0 248.282 0.794 10 0 BCAERN CCNC(=O)[C@H](NC(N)=O)[C@H](C)CC ZINC000047655158 136277163 /nfs/dbraw/zinc/27/71/63/136277163.db2.gz BWRHUIHOGXVEDN-RNFRBKRXSA-N 0 0 201.270 0.206 10 0 BCAERN COc1nc(N)c(N)c(C(F)(F)F)n1 ZINC000238391069 343255552 /nfs/dbraw/zinc/25/55/52/343255552.db2.gz QJYPOSIBCUPKCG-UHFFFAOYSA-N 0 0 208.143 0.668 10 0 BCAERN O=C1NCC[C@H]1Oc1ccc(OC2CC2)nc1 ZINC000217043869 343247466 /nfs/dbraw/zinc/24/74/66/343247466.db2.gz GIOLDXNLSWJXHO-SNVBAGLBSA-N 0 0 234.255 0.890 10 0 BCAERN CCc1nc(-c2nccnc2NC=O)n[nH]1 ZINC000238316916 343255444 /nfs/dbraw/zinc/25/54/44/343255444.db2.gz SVXHPOIETRLPKN-UHFFFAOYSA-N 0 0 218.220 0.392 10 0 BCAERN CSCC(=O)NC1CCC(O)CC1 ZINC000035101075 343284545 /nfs/dbraw/zinc/28/45/45/343284545.db2.gz BHHUTASOYJGXCS-UHFFFAOYSA-N 0 0 203.307 0.769 10 0 BCAERN C[C@H]1[C@@H](C(N)=O)C(=O)OC12CCCCC2 ZINC000238519072 343257860 /nfs/dbraw/zinc/25/78/60/343257860.db2.gz JVHAXENLFFMZJO-YUMQZZPRSA-N 0 0 211.261 0.984 10 0 BCAERN CCc1csc(N2CC(=O)NC2=O)n1 ZINC000033875028 343262134 /nfs/dbraw/zinc/26/21/34/343262134.db2.gz NXCPVRJFYMCGMY-UHFFFAOYSA-N 0 0 211.246 0.762 10 0 BCAERN O=C1C2=NCCS[C@H]2[C@@H]2CSCCN12 ZINC000015274343 343265014 /nfs/dbraw/zinc/26/50/14/343265014.db2.gz KZRVEKKDKHWZAP-XPUUQOCRSA-N 0 0 228.342 0.500 10 0 BCAERN CC(C)(C)OC(=O)NN1CCOCC1 ZINC000034568758 343275052 /nfs/dbraw/zinc/27/50/52/343275052.db2.gz GKKKHXCGGHBIEL-UHFFFAOYSA-N 0 0 202.254 0.758 10 0 BCAERN COC(=O)[C@H](N)Cc1ccc(OC)c(O)c1 ZINC000060254441 343314543 /nfs/dbraw/zinc/31/45/43/343314543.db2.gz AKOBVLCFNXIOQK-MRVPVSSYSA-N 0 0 225.244 0.444 10 0 BCAERN C[C@@H](O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O ZINC000036386609 343317381 /nfs/dbraw/zinc/31/73/81/343317381.db2.gz IIHKPFPJXRXZQS-KCUSNBPKSA-N 0 0 248.319 0.409 10 0 BCAERN COC(OC)c1c[n+]([O-])c2ccccc2[n+]1[O-] ZINC000038612168 343377825 /nfs/dbraw/zinc/37/78/25/343377825.db2.gz BWTLITYWRKJWIM-UHFFFAOYSA-N 0 0 236.227 0.398 10 0 BCAERN CC(C)(C)OC(=O)NC[C@H]1CCNO1 ZINC000039091365 343381986 /nfs/dbraw/zinc/38/19/86/343381986.db2.gz BOISPEGIIMDJJW-SSDOTTSWSA-N 0 0 202.254 0.805 10 0 BCAERN CCO[C@H]1C[C@H]2CS(=O)(=O)C[C@@H]2O1 ZINC000039099474 343383134 /nfs/dbraw/zinc/38/31/34/343383134.db2.gz JXSIKHOPYRAAQT-BIIVOSGPSA-N 0 0 206.263 0.183 10 0 BCAERN CCc1cc(S(C)(=O)=O)cc(N)c1O ZINC000039101807 343384430 /nfs/dbraw/zinc/38/44/30/343384430.db2.gz WUHRWRTYUHVGSQ-UHFFFAOYSA-N 0 0 215.274 0.940 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(N)=S)C1 ZINC000039124926 343385646 /nfs/dbraw/zinc/38/56/46/343385646.db2.gz YOGNHLZFPTWQMG-ZCFIWIBFSA-N 0 0 202.279 0.115 10 0 BCAERN C[C@H]([NH3+])C(=O)c1ccc(CC(=O)[O-])cc1 ZINC000039135059 343386169 /nfs/dbraw/zinc/38/61/69/343386169.db2.gz PGBZDKRRUJWCPJ-ZETCQYMHSA-N 0 0 207.229 0.844 10 0 BCAERN COC(=O)[C@@H](C[C@@H]1CCCC1=O)NC(C)=O ZINC000039424828 343389717 /nfs/dbraw/zinc/38/97/17/343389717.db2.gz XUKJQVOYXYEVSK-DTWKUNHWSA-N 0 0 227.260 0.423 10 0 BCAERN Clc1nc(Cl)nc(OC2COC2)n1 ZINC000165467309 343390511 /nfs/dbraw/zinc/39/05/11/343390511.db2.gz MWDKQKYBTKPLIN-UHFFFAOYSA-N 0 0 222.031 0.956 10 0 BCAERN O=C(CCCCO)N[C@@H]1CCCC[C@H]1CO ZINC000231624605 488216047 /nfs/dbraw/zinc/21/60/47/488216047.db2.gz YZLFSYVDQYELAP-WDEREUQCSA-N 0 0 229.320 0.816 10 0 BCAERN CN1CCN(C[C@@H]2Oc3ccc(N)cc3O2)CC1 ZINC000221290876 343399542 /nfs/dbraw/zinc/39/95/42/343399542.db2.gz MJAKGWAWJOQYJG-CYBMUJFWSA-N 0 0 249.314 0.614 10 0 BCAERN COC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)OC ZINC000040719128 343408150 /nfs/dbraw/zinc/40/81/50/343408150.db2.gz HGUPYDNRFPCLSC-KVFPUHGPSA-N 0 0 214.217 0.126 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@@H]2CCC[C@@H]21 ZINC000349368233 136343479 /nfs/dbraw/zinc/34/34/79/136343479.db2.gz NQJATUKZGUEYLU-CIUDSAMLSA-N 0 0 208.261 0.133 10 0 BCAERN NC(=S)c1ccncc1OC1COC1 ZINC000165482924 343448256 /nfs/dbraw/zinc/44/82/56/343448256.db2.gz NZLPDDMVMDDFDM-UHFFFAOYSA-N 0 0 210.258 0.493 10 0 BCAERN N[C@@H]1CCCN1S(=O)(=O)c1cncc(F)c1 ZINC000044261450 343496841 /nfs/dbraw/zinc/49/68/41/343496841.db2.gz AHLRXNHIEUHYFW-VIFPVBQESA-N 0 0 245.279 0.290 10 0 BCAERN CS(=O)(=O)N1CCC[C@H]1c1ccon1 ZINC000616610161 343520184 /nfs/dbraw/zinc/52/01/84/343520184.db2.gz OJSPVJVBYZCVCP-QMMMGPOBSA-N 0 0 216.262 0.771 10 0 BCAERN NS(=O)(=O)c1ccc2scnc2c1 ZINC000045237948 343527098 /nfs/dbraw/zinc/52/70/98/343527098.db2.gz PUQJWRIJAQIXBC-UHFFFAOYSA-N 0 0 214.271 0.944 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1ccnnc1 ZINC000616631592 343527968 /nfs/dbraw/zinc/52/79/68/343527968.db2.gz ADRNAQFMMVXTPA-SECBINFHSA-N 0 0 227.289 0.573 10 0 BCAERN CC[C@H](C)NC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000251723033 343528761 /nfs/dbraw/zinc/52/87/61/343528761.db2.gz FAANLPWHOLMELY-CIUDSAMLSA-N 0 0 228.292 0.195 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1ccnnc1 ZINC000616649302 343531100 /nfs/dbraw/zinc/53/11/00/343531100.db2.gz UWQWNJSECFSCHG-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](c2cn[nH]c2)C1 ZINC000616654622 343531436 /nfs/dbraw/zinc/53/14/36/343531436.db2.gz KBBQMGTXBODODD-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN CCOC(=O)N1CCO[C@@H](N(C)C)CC1 ZINC000616663987 343533448 /nfs/dbraw/zinc/53/34/48/343533448.db2.gz YWBXJTKOLAVMCK-SECBINFHSA-N 0 0 216.281 0.753 10 0 BCAERN CCOC(=O)N1CCOC[C@@H](C(C)=O)C1 ZINC000616662270 343533728 /nfs/dbraw/zinc/53/37/28/343533728.db2.gz ZWLLFLHMZJVQRK-VIFPVBQESA-N 0 0 215.249 0.680 10 0 BCAERN NC(=O)N1CCO[C@H](Nc2ccccn2)CC1 ZINC000616666662 343533752 /nfs/dbraw/zinc/53/37/52/343533752.db2.gz PSJMUKCQHOOWPX-JTQLQIEISA-N 0 0 236.275 0.621 10 0 BCAERN O=C([O-])N1CC[NH2+]C[C@H]1c1ccncc1 ZINC000165168594 343550924 /nfs/dbraw/zinc/55/09/24/343550924.db2.gz GWUYATRBDKWHGE-VIFPVBQESA-N 0 0 207.233 0.706 10 0 BCAERN Cc1cc2n(n1)C(=O)C1(CCC1)C(=O)N2 ZINC000712039024 537783308 /nfs/dbraw/zinc/78/33/08/537783308.db2.gz VMEXUCBYWHPPQS-UHFFFAOYSA-N 0 0 205.217 0.954 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1C[C@@H]2CCCC[C@@H]21 ZINC000616728142 343552153 /nfs/dbraw/zinc/55/21/53/343552153.db2.gz SVWGGBNKVKCZCZ-GUBZILKMSA-N 0 0 222.288 0.524 10 0 BCAERN Nc1nc(Br)n(CCOC2CC2)n1 ZINC000711658963 537782356 /nfs/dbraw/zinc/78/23/56/537782356.db2.gz VWZKGDSUHODEKN-UHFFFAOYSA-N 0 0 247.096 0.802 10 0 BCAERN CC(C)SCCN1CCOC[C@@H]1CO ZINC000379515766 343570277 /nfs/dbraw/zinc/57/02/77/343570277.db2.gz XRSJZDHQACLJKO-JTQLQIEISA-N 0 0 219.350 0.821 10 0 BCAERN CC(C)CNC(=O)[C@H](NC(N)=O)C(C)C ZINC000048090098 343570892 /nfs/dbraw/zinc/57/08/92/343570892.db2.gz DJERCNGGQPJWKT-MRVPVSSYSA-N 0 0 215.297 0.452 10 0 BCAERN O=C(CN1CCC(O)CC1)c1ccc[nH]1 ZINC000048777348 343587185 /nfs/dbraw/zinc/58/71/85/343587185.db2.gz YAHTUSHSNAMHGL-UHFFFAOYSA-N 0 0 208.261 0.654 10 0 BCAERN CC(C)(C)C(=O)N=S1(=O)CCNCC1 ZINC000712135049 537784067 /nfs/dbraw/zinc/78/40/67/537784067.db2.gz GLYSSUJAZVFBLF-UHFFFAOYSA-N 0 0 218.322 0.630 10 0 BCAERN CC1(C(=O)N=S2(=O)CCNCC2)CC1 ZINC000712136153 537784774 /nfs/dbraw/zinc/78/47/74/537784774.db2.gz JWMHLOTYAICXNR-UHFFFAOYSA-N 0 0 216.306 0.384 10 0 BCAERN OC[C@@H]1O[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]21 ZINC000196816439 343581889 /nfs/dbraw/zinc/58/18/89/343581889.db2.gz AZDAIDRGKDVDCA-QEYWKRMJSA-N 0 0 230.260 0.140 10 0 BCAERN COC[C@H](C)CNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000178157536 346948261 /nfs/dbraw/zinc/94/82/61/346948261.db2.gz FAZMQTREBDJJLS-UTLUCORTSA-N 0 0 215.293 0.953 10 0 BCAERN CNc1nc([C@H]2CSCCN2C)no1 ZINC000234571561 343600857 /nfs/dbraw/zinc/60/08/57/343600857.db2.gz SHQFGKHOXLEDPL-ZCFIWIBFSA-N 0 0 214.294 0.831 10 0 BCAERN CN(C)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000214862871 349825226 /nfs/dbraw/zinc/82/52/26/349825226.db2.gz HOTBFQFZHWJTOM-DTWKUNHWSA-N 0 0 220.338 0.408 10 0 BCAERN C[C@@H]1CC[C@@H]([C@H]2CCNc3nc(N)nn32)O1 ZINC000300031772 537801712 /nfs/dbraw/zinc/80/17/12/537801712.db2.gz UIAWHERDHCJJDD-PRJMDXOYSA-N 0 0 223.280 0.785 10 0 BCAERN Cc1ccccc1C(=O)N[C@@H]1CCNC1=O ZINC000204960821 343661610 /nfs/dbraw/zinc/66/16/10/343661610.db2.gz MRYBAFLCGFUFBR-SNVBAGLBSA-N 0 0 218.256 0.613 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)CC(C)(C)O)O1 ZINC000087924188 343665831 /nfs/dbraw/zinc/66/58/31/343665831.db2.gz OHHIBYOHJIFJPZ-IUCAKERBSA-N 0 0 215.293 0.783 10 0 BCAERN CC(C)NC(=S)N1CCC(=O)CC1 ZINC000057779740 343693186 /nfs/dbraw/zinc/69/31/86/343693186.db2.gz ZRBURXSCRXRTHG-UHFFFAOYSA-N 0 0 200.307 0.934 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC[C@H]2CO)O1 ZINC000088141976 343708932 /nfs/dbraw/zinc/70/89/32/343708932.db2.gz CLXIERSGFJSXIX-UTLUCORTSA-N 0 0 213.277 0.537 10 0 BCAERN NS(=O)(=O)c1nncc2ccccc21 ZINC000043674067 343698760 /nfs/dbraw/zinc/69/87/60/343698760.db2.gz ZGEOZPQJUSOAPW-UHFFFAOYSA-N 0 0 209.230 0.277 10 0 BCAERN CCCCCC(=O)N1CCO[C@@H](CO)C1 ZINC000088093148 343705042 /nfs/dbraw/zinc/70/50/42/343705042.db2.gz FBFSHKPIWMDFBU-SNVBAGLBSA-N 0 0 215.293 0.786 10 0 BCAERN CC(C)(C)CC(=O)N1CCO[C@@H](CO)C1 ZINC000088093142 343705049 /nfs/dbraw/zinc/70/50/49/343705049.db2.gz IBYPFEYFVBZDGR-SECBINFHSA-N 0 0 215.293 0.642 10 0 BCAERN CCCCCn1c(=O)c(N)cn(C)c1=O ZINC000082614693 537808367 /nfs/dbraw/zinc/80/83/67/537808367.db2.gz DDDCOLNKFQVJSY-UHFFFAOYSA-N 0 0 211.265 0.319 10 0 BCAERN OCc1ccccc1OC[C@H]1COCO1 ZINC000097944024 343740666 /nfs/dbraw/zinc/74/06/66/343740666.db2.gz ZOVHPPFQNMMRER-SNVBAGLBSA-N 0 0 210.229 0.931 10 0 BCAERN CON1C[C@@H](NC(=O)OC(C)(C)C)C1=O ZINC000196746809 343715881 /nfs/dbraw/zinc/71/58/81/343715881.db2.gz GGRWORKUCQDSSR-ZCFIWIBFSA-N 0 0 216.237 0.283 10 0 BCAERN Nc1cn(CC2CCCC2)c(=O)[nH]c1=O ZINC000082614596 537807552 /nfs/dbraw/zinc/80/75/52/537807552.db2.gz POZUKMQLPJNQDL-UHFFFAOYSA-N 0 0 209.249 0.309 10 0 BCAERN C[C@@H]1CC[N@H+]([C@@H]2CCO[C@H]2C)[C@@H]1C(=O)[O-] ZINC000299909748 349858115 /nfs/dbraw/zinc/85/81/15/349858115.db2.gz KRSXZTQLDGTFMN-RGOKHQFPSA-N 0 0 213.277 0.959 10 0 BCAERN CCOc1cc(N2CC=CCN2)ncn1 ZINC000624417264 343780099 /nfs/dbraw/zinc/78/00/99/343780099.db2.gz GWIBSCGZWSTELG-UHFFFAOYSA-N 0 0 206.249 0.756 10 0 BCAERN CCn1cc([C@@H]2NCCc3nc[nH]c32)nn1 ZINC000714459511 537815994 /nfs/dbraw/zinc/81/59/94/537815994.db2.gz PWBUYPFDXZGLFW-JTQLQIEISA-N 0 0 218.264 0.256 10 0 BCAERN COC1CC(C(=O)N[C@H]2CCCC[C@H]2O)C1 ZINC000626199614 346986358 /nfs/dbraw/zinc/98/63/58/346986358.db2.gz JWEWYMZHSFMVQX-WFBLGPOFSA-N 0 0 227.304 0.831 10 0 BCAERN [NH3+][C@@H]1C[C@H](S(=O)(=O)[O-])[C@@H]2CCCC[C@@H]2[C@@H]1O ZINC000021984856 343853968 /nfs/dbraw/zinc/85/39/68/343853968.db2.gz YXCMEZXASDZXGG-KGDYZURWSA-N 0 0 249.332 0.141 10 0 BCAERN Cc1ccc(CNC(=O)[C@H]([NH3+])CC(=O)[O-])s1 ZINC000082961754 178597022 /nfs/dbraw/zinc/59/70/22/178597022.db2.gz GEWRVZWWHVHMRD-MRVPVSSYSA-N 0 0 242.300 0.475 10 0 BCAERN COC(=O)[C@@H](C)n1cc(Cl)c(N)n1 ZINC000069759600 537831862 /nfs/dbraw/zinc/83/18/62/537831862.db2.gz PAZMMNLAZRVLRM-SCSAIBSYSA-N 0 0 203.629 0.853 10 0 BCAERN C[C@H](O)[C@H](C)[N@H+]1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000227889707 347004994 /nfs/dbraw/zinc/00/49/94/347004994.db2.gz TUGNMEZPOCBNKI-XGEHTFHBSA-N 0 0 201.266 0.408 10 0 BCAERN COC1CC(C(=O)N2CC[C@@H](CCO)C2)C1 ZINC000626209351 347001609 /nfs/dbraw/zinc/00/16/09/347001609.db2.gz PTPCUAWGLFATBR-WHXUTIOJSA-N 0 0 227.304 0.642 10 0 BCAERN C[C@H](Cn1cc(Cl)c(N)n1)C(N)=O ZINC000069759583 537832087 /nfs/dbraw/zinc/83/20/87/537832087.db2.gz CPIBXCRFQBRCGO-SCSAIBSYSA-N 0 0 202.645 0.240 10 0 BCAERN CN(C)C(=O)CCn1cc(Cl)c(N)n1 ZINC000069759591 537832400 /nfs/dbraw/zinc/83/24/00/537832400.db2.gz HRLWLANSIJLPOR-UHFFFAOYSA-N 0 0 216.672 0.597 10 0 BCAERN CC(C)CNC(=O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000048418333 343945308 /nfs/dbraw/zinc/94/53/08/343945308.db2.gz URAGMKMFLMKNET-QWRGUYRKSA-N 0 0 228.336 0.868 10 0 BCAERN CNC(=O)CCCN1CCCC[C@H]1C(=O)OC ZINC000157140389 343926462 /nfs/dbraw/zinc/92/64/62/343926462.db2.gz CLQAETCJSNRIAT-JTQLQIEISA-N 0 0 242.319 0.540 10 0 BCAERN CCn1cc(-c2cc(=O)[nH]c(C)n2)cn1 ZINC000234261428 343933103 /nfs/dbraw/zinc/93/31/03/343933103.db2.gz DZXBGTZZBIHRBB-UHFFFAOYSA-N 0 0 204.233 0.962 10 0 BCAERN NC(=O)c1cccc(N)c1OC1COC1 ZINC000165592748 343935695 /nfs/dbraw/zinc/93/56/95/343935695.db2.gz IEMWMGHREINEBC-UHFFFAOYSA-N 0 0 208.217 0.145 10 0 BCAERN CN(CCO)c1ncc(N)cc1Br ZINC000036250593 343973676 /nfs/dbraw/zinc/97/36/76/343973676.db2.gz NDYLHYZUEVPEQT-UHFFFAOYSA-N 0 0 246.108 0.855 10 0 BCAERN O=C(c1nnc(Cl)s1)N1CC[C@@H](CO)C1 ZINC000165770034 343974469 /nfs/dbraw/zinc/97/44/69/343974469.db2.gz NMTFSSXMBUNXMV-RXMQYKEDSA-N 0 0 247.707 0.646 10 0 BCAERN CC1(C)CN(C(=O)c2cc(N)n[nH]2)CCO1 ZINC000070646965 343953604 /nfs/dbraw/zinc/95/36/04/343953604.db2.gz UWLHCBQPIMWSLT-UHFFFAOYSA-N 0 0 224.264 0.243 10 0 BCAERN CC(C)(c1nc(N)ns1)S(C)(=O)=O ZINC000070839929 343956273 /nfs/dbraw/zinc/95/62/73/343956273.db2.gz HULKOKXAJLHYCL-UHFFFAOYSA-N 0 0 221.307 0.400 10 0 BCAERN CN[C@@H](C(N)=O)c1cc(F)c(F)cc1F ZINC000234414854 343964434 /nfs/dbraw/zinc/96/44/34/343964434.db2.gz TXIFAWNMZIOGEP-MRVPVSSYSA-N 0 0 218.178 0.850 10 0 BCAERN O=C(c1ccnnc1)N1CCC2(CC1)OCCO2 ZINC000135206546 343967798 /nfs/dbraw/zinc/96/77/98/343967798.db2.gz WSRJQWHUTZALDJ-UHFFFAOYSA-N 0 0 249.270 0.456 10 0 BCAERN CNS(=O)(=O)c1cc(N)ccc1SC ZINC000234451707 343969264 /nfs/dbraw/zinc/96/92/64/343969264.db2.gz CVORBLKZPVXIEO-UHFFFAOYSA-N 0 0 232.330 0.899 10 0 BCAERN c1cc(CN[C@@H]2CCc3ncnn3C2)no1 ZINC000381173866 344104858 /nfs/dbraw/zinc/10/48/58/344104858.db2.gz UTFLYUUFTKWKCZ-SECBINFHSA-N 0 0 219.248 0.371 10 0 BCAERN CC(C)[C@@H](NN)[C@@H]1CCCCS1(=O)=O ZINC000126822251 344115992 /nfs/dbraw/zinc/11/59/92/344115992.db2.gz WZDXYAZYXUFNGX-DTWKUNHWSA-N 0 0 220.338 0.442 10 0 BCAERN [NH3+][C@@H](Cc1c[nH]cn1)c1ocnc1C(=O)[O-] ZINC000616569301 344170052 /nfs/dbraw/zinc/17/00/52/344170052.db2.gz SMBWROFMFKEWGC-LURJTMIESA-N 0 0 222.204 0.338 10 0 BCAERN CC(C)[C@H]([NH3+])c1nnc2c(=O)n(C)ccn21 ZINC000616570244 344171750 /nfs/dbraw/zinc/17/17/50/344171750.db2.gz FLNOOJXMYPHOGE-ZETCQYMHSA-N 0 0 221.264 0.084 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@H](C)COC ZINC000106689490 347028860 /nfs/dbraw/zinc/02/88/60/347028860.db2.gz CZQQYJYLCLRRAM-RKDXNWHRSA-N 0 0 228.292 0.006 10 0 BCAERN COC(=O)c1ncc(CC(OC)OC)nc1N ZINC000215577815 344129728 /nfs/dbraw/zinc/12/97/28/344129728.db2.gz HYVOOAGALCJQDR-UHFFFAOYSA-N 0 0 241.247 0.007 10 0 BCAERN Cc1nc(Cl)ccc1NS(N)(=O)=O ZINC000235810536 344136798 /nfs/dbraw/zinc/13/67/98/344136798.db2.gz GWFUXHMWADLOBX-UHFFFAOYSA-N 0 0 221.669 0.659 10 0 BCAERN OC1CN(c2cc(Cl)nnc2Cl)C1 ZINC000127326820 344140676 /nfs/dbraw/zinc/14/06/76/344140676.db2.gz GLGIKLWWMGFEIU-UHFFFAOYSA-N 0 0 220.059 0.964 10 0 BCAERN COC(=O)c1cnc(N[C@@H]2CCO[C@@H]2C)cn1 ZINC000234591880 344154859 /nfs/dbraw/zinc/15/48/59/344154859.db2.gz HHFDUXVNTNJLTC-HTQZYQBOSA-N 0 0 237.259 0.853 10 0 BCAERN CSCCCN1CCO[C@@H](CO)C1 ZINC000129633851 344214993 /nfs/dbraw/zinc/21/49/93/344214993.db2.gz ZXCWXLHKKLRPGV-SECBINFHSA-N 0 0 205.323 0.433 10 0 BCAERN CS(=O)(=O)CCc1ccc(N)cc1F ZINC000219096499 344264229 /nfs/dbraw/zinc/26/42/29/344264229.db2.gz CEAGLDAEZQNFGC-UHFFFAOYSA-N 0 0 217.265 0.995 10 0 BCAERN CC1(C)CC(NC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000395391496 344266677 /nfs/dbraw/zinc/26/66/77/344266677.db2.gz AGTFVFILHINXDZ-ZETCQYMHSA-N 0 0 210.277 0.427 10 0 BCAERN Nc1ncnc(Cl)c1C#Cc1cn[nH]c1 ZINC000219130263 344266803 /nfs/dbraw/zinc/26/68/03/344266803.db2.gz UYOBENSFOQDOMI-UHFFFAOYSA-N 0 0 219.635 0.835 10 0 BCAERN CC(C)OC(=O)N1CCS(=O)(=O)C[C@H]1C ZINC000228737527 259374948 /nfs/dbraw/zinc/37/49/48/259374948.db2.gz NEYREWFRMHMOEG-MRVPVSSYSA-N 0 0 235.305 0.650 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H]1C ZINC000228189276 259374961 /nfs/dbraw/zinc/37/49/61/259374961.db2.gz RDIYWTXTWCOREL-UTLUCORTSA-N 0 0 224.304 0.627 10 0 BCAERN COC(=O)C(=O)[C@]1(O)CCCC[C@@H]1C ZINC000142454383 344294212 /nfs/dbraw/zinc/29/42/12/344294212.db2.gz UBBPCKSQULAWDU-XVKPBYJWSA-N 0 0 200.234 0.670 10 0 BCAERN CCOC[C@@H](C)N[C@@H](C)c1nncn1C ZINC000133242166 344316451 /nfs/dbraw/zinc/31/64/51/344316451.db2.gz UVVPDPSJGFBPDD-BDAKNGLRSA-N 0 0 212.297 0.891 10 0 BCAERN [NH3+]CCNC(=O)c1cc([S-])ccc1F ZINC000236245525 344326605 /nfs/dbraw/zinc/32/66/05/344326605.db2.gz YBTMDCRIGVMNJE-UHFFFAOYSA-N 0 0 214.265 0.803 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000142650804 344330482 /nfs/dbraw/zinc/33/04/82/344330482.db2.gz LOSDKKYYWNOAHO-UWVGGRQHSA-N 0 0 215.293 0.800 10 0 BCAERN COc1cc(N)cc(OS(C)(=O)=O)c1 ZINC000220482831 344333537 /nfs/dbraw/zinc/33/35/37/344333537.db2.gz VFZBBRVNCVRZSG-UHFFFAOYSA-N 0 0 217.246 0.616 10 0 BCAERN CC[C@@]1(C(=O)N(C)[C@@H](C)C(=O)[O-])CCC[NH2+]1 ZINC000215341606 344436763 /nfs/dbraw/zinc/43/67/63/344436763.db2.gz QJEHAYPQMQLFNF-KWQFWETISA-N 0 0 228.292 0.450 10 0 BCAERN NS(=O)(=O)C1([C@@H](O)c2ccccc2)CC1 ZINC000150070854 344428405 /nfs/dbraw/zinc/42/84/05/344428405.db2.gz WXKRSDODIKGTTM-VIFPVBQESA-N 0 0 227.285 0.541 10 0 BCAERN COC(=O)c1nccc(N[C@H]2CCO[C@@H]2C)n1 ZINC000150081085 344429269 /nfs/dbraw/zinc/42/92/69/344429269.db2.gz BVAFEOVPJQHLHQ-SFYZADRCSA-N 0 0 237.259 0.853 10 0 BCAERN CCc1nnc([C@H](C)S(C)(=O)=O)[nH]1 ZINC000167778339 347050414 /nfs/dbraw/zinc/05/04/14/347050414.db2.gz KEROICZSYQAMAC-YFKPBYRVSA-N 0 0 203.267 0.473 10 0 BCAERN C/C(=C/C(=O)[O-])CN1CCS(=O)CC1 ZINC000215649878 344391978 /nfs/dbraw/zinc/39/19/78/344391978.db2.gz WSNRWTWRUWDTDJ-VURMDHGXSA-N 0 0 217.290 0.082 10 0 BCAERN C[C@@H]1C[C@H](C)CN1S(=O)(=O)CCO ZINC000158071943 344396611 /nfs/dbraw/zinc/39/66/11/344396611.db2.gz WGKNOZXLIYYIAG-JGVFFNPUSA-N 0 0 207.295 0.039 10 0 BCAERN CC(C)N(C)S(=O)(=O)c1cc[nH]n1 ZINC000223299738 344396964 /nfs/dbraw/zinc/39/69/64/344396964.db2.gz CJNNMNWLFIMSCT-UHFFFAOYSA-N 0 0 203.267 0.439 10 0 BCAERN CC1N=NC(=S)N1[C@H]1CCN(C)C1=O ZINC000230278300 344477659 /nfs/dbraw/zinc/47/76/59/344477659.db2.gz CFIRSDJCGXDDFL-LURJTMIESA-N 0 0 212.278 0.278 10 0 BCAERN O=C1OCC[C@H]1N1CC[C@@H](Oc2cccnc2)C1 ZINC000152355917 344526714 /nfs/dbraw/zinc/52/67/14/344526714.db2.gz YCBMFASLBAKSPG-VXGBXAGGSA-N 0 0 248.282 0.850 10 0 BCAERN C[C@]1(C(=O)N2CC[C@@H](O)C2)CCCS1 ZINC000127477561 344545899 /nfs/dbraw/zinc/54/58/99/344545899.db2.gz CLIAMCLZCDZYRE-PSASIEDQSA-N 0 0 215.318 0.865 10 0 BCAERN CC(C)CN(C(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000110350128 344552194 /nfs/dbraw/zinc/55/21/94/344552194.db2.gz MWCDMPTZBAXSFF-SECBINFHSA-N 0 0 224.304 0.770 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ccno2)C1 ZINC000616617764 344564064 /nfs/dbraw/zinc/56/40/64/344564064.db2.gz JRQXKOMKPYGTKV-QMMMGPOBSA-N 0 0 230.289 0.814 10 0 BCAERN CN(CC(F)(F)F)[C@H]1COCC[C@@H]1O ZINC000044161465 344575803 /nfs/dbraw/zinc/57/58/03/344575803.db2.gz YKARJEMXFIUMRH-BQBZGAKWSA-N 0 0 213.199 0.630 10 0 BCAERN NC(=O)N1CCC[C@H]1c1ccc(N)nc1 ZINC000238576899 344593429 /nfs/dbraw/zinc/59/34/29/344593429.db2.gz QUIXTEPPLRFYSA-QMMMGPOBSA-N 0 0 206.249 0.879 10 0 BCAERN C[C@@H](C(N)=O)[N@@H+]1CCCC[C@@]1(C)C(=O)[O-] ZINC000127615989 344577738 /nfs/dbraw/zinc/57/77/38/344577738.db2.gz MVQCVKMOPGHQRU-XVKPBYJWSA-N 0 0 214.265 0.189 10 0 BCAERN COC(=O)[C@@H]1CN(CC(C)(C)O)C[C@@H](C)O1 ZINC000123989235 344584222 /nfs/dbraw/zinc/58/42/22/344584222.db2.gz FSGUDKGGDMUQBF-BDAKNGLRSA-N 0 0 231.292 0.020 10 0 BCAERN CCOC(=O)Cc1cncc(C#N)c1N ZINC000396056832 344589282 /nfs/dbraw/zinc/58/92/82/344589282.db2.gz MOWCDOOQNATBLE-UHFFFAOYSA-N 0 0 205.217 0.471 10 0 BCAERN COC(=O)c1ccc(CO)c(F)c1C#N ZINC000396140292 344615595 /nfs/dbraw/zinc/61/55/95/344615595.db2.gz ANWZEFVEFBIPMW-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1cc(F)cc(C#N)c1CO ZINC000396143681 344617117 /nfs/dbraw/zinc/61/71/17/344617117.db2.gz NKKBFVKZLBRCBT-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN COC(=O)c1c(F)cc(CO)cc1C#N ZINC000396144092 344617497 /nfs/dbraw/zinc/61/74/97/344617497.db2.gz OMGNDKMTZOCAFP-UHFFFAOYSA-N 0 0 209.176 0.976 10 0 BCAERN NC(=O)c1cc([N+](=O)[O-])cc2nc[nH]c21 ZINC000396094043 344599976 /nfs/dbraw/zinc/59/99/76/344599976.db2.gz DLBYJPKIEXULOO-UHFFFAOYSA-N 0 0 206.161 0.570 10 0 BCAERN Cc1cc(F)c(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000396107489 344603371 /nfs/dbraw/zinc/60/33/71/344603371.db2.gz TWRYWFRYKKPHLZ-UHFFFAOYSA-N 0 0 234.208 0.690 10 0 BCAERN NS(=O)(=O)c1ccc(F)c(F)c1[N+](=O)[O-] ZINC000396110263 344605614 /nfs/dbraw/zinc/60/56/14/344605614.db2.gz GSDHTQTWZXWSJU-UHFFFAOYSA-N 0 0 238.171 0.520 10 0 BCAERN COc1cc(OC)c(S(N)(=O)=O)cc1F ZINC000396121047 344608490 /nfs/dbraw/zinc/60/84/90/344608490.db2.gz POBOEPZQJSRCTO-UHFFFAOYSA-N 0 0 235.236 0.490 10 0 BCAERN CC(C)CNC(=O)N[C@@H]1CCc2ncnn2C1 ZINC000112739031 344650746 /nfs/dbraw/zinc/65/07/46/344650746.db2.gz UAONXDLRBMFPBH-SECBINFHSA-N 0 0 237.307 0.548 10 0 BCAERN CC(C)C[C@H](C[NH+](C)C)NC(=O)C(=O)[O-] ZINC000049561779 344653889 /nfs/dbraw/zinc/65/38/89/344653889.db2.gz KOTNCFUZLZYMAE-MRVPVSSYSA-N 0 0 216.281 0.164 10 0 BCAERN C[C@@H]1C[C@@H]([N@H+](C)C(C)(C)C(=O)[O-])CN1C ZINC000127831072 344660420 /nfs/dbraw/zinc/66/04/20/344660420.db2.gz FLTZGGOJPWXDDC-RKDXNWHRSA-N 0 0 214.309 0.874 10 0 BCAERN COC(=O)Cc1c(F)ccc(C#N)c1CO ZINC000396148761 344622605 /nfs/dbraw/zinc/62/26/05/344622605.db2.gz HTCVRLFNDCTXSG-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN COC(=O)Cc1cc(F)c(CO)c(C#N)c1 ZINC000396161947 344634302 /nfs/dbraw/zinc/63/43/02/344634302.db2.gz ZKXCCZVTUCGYGU-UHFFFAOYSA-N 0 0 223.203 0.905 10 0 BCAERN O[C@H]1CCC2(C[C@@H]1n1ccnc1)OCCO2 ZINC000044180599 344719883 /nfs/dbraw/zinc/71/98/83/344719883.db2.gz FJESXYYLLJOXTL-UWVGGRQHSA-N 0 0 224.260 0.712 10 0 BCAERN O[C@H]1CCC2(C[C@H]1n1cccn1)OCCO2 ZINC000044182769 344721484 /nfs/dbraw/zinc/72/14/84/344721484.db2.gz ASUOIPPSZSHFCP-ZJUUUORDSA-N 0 0 224.260 0.712 10 0 BCAERN C[C@@H]1C[C@@H](n2nn[n-]c2=S)CC[N@@H+]1C ZINC000158718598 344731282 /nfs/dbraw/zinc/73/12/82/344731282.db2.gz XRSCNRLHPJIHRH-RQJHMYQMSA-N 0 0 213.310 0.617 10 0 BCAERN CC1(C)NCCN(c2nccs2)C1=O ZINC000116587115 344732336 /nfs/dbraw/zinc/73/23/36/344732336.db2.gz XQJMRVXHAHLWCX-UHFFFAOYSA-N 0 0 211.290 0.858 10 0 BCAERN COC(=O)N1CCC(n2ccc(N)n2)CC1 ZINC000221368484 344736724 /nfs/dbraw/zinc/73/67/24/344736724.db2.gz YKLWQUAEYIEGBQ-UHFFFAOYSA-N 0 0 224.264 0.869 10 0 BCAERN Cc1nnsc1[C@@H](O)c1cnn(C)c1 ZINC000158741722 344737225 /nfs/dbraw/zinc/73/72/25/344737225.db2.gz AHCQUBJMKFYKSI-ZETCQYMHSA-N 0 0 210.262 0.662 10 0 BCAERN COC(=O)[C@@H](O)CCNC(=O)OC(C)(C)C ZINC000117295802 344743551 /nfs/dbraw/zinc/74/35/51/344743551.db2.gz QADKCSNOHBWQNO-ZETCQYMHSA-N 0 0 233.264 0.435 10 0 BCAERN COCCNC(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000152746760 344686817 /nfs/dbraw/zinc/68/68/17/344686817.db2.gz FPWALEAJHYLJNS-UWVGGRQHSA-N 0 0 230.308 0.483 10 0 BCAERN O=C(NCCCF)N[C@@H]1CCc2ncnn2C1 ZINC000152757880 344686938 /nfs/dbraw/zinc/68/69/38/344686938.db2.gz MVGDLFRCEBMLFO-MRVPVSSYSA-N 0 0 241.270 0.252 10 0 BCAERN Cn1ncnc1SCc1nnsc1N ZINC000128023908 344714139 /nfs/dbraw/zinc/71/41/39/344714139.db2.gz VDDCPYQERZFHGA-UHFFFAOYSA-N 0 0 228.306 0.541 10 0 BCAERN CS[C@H]1CC[C@H](N2CNCC2=O)C1 ZINC000235085245 344774766 /nfs/dbraw/zinc/77/47/66/344774766.db2.gz GWBIKTSJOOXXAB-YUMQZZPRSA-N 0 0 200.307 0.660 10 0 BCAERN CSC1(CN2CCC[C@H]([NH3+])C2=O)CC1 ZINC000235052813 344753796 /nfs/dbraw/zinc/75/37/96/344753796.db2.gz FRTHESVBQVRZPJ-QMMMGPOBSA-N 0 0 214.334 0.832 10 0 BCAERN Cc1ccc(NC(=O)CC[NH3+])c(C(=O)[O-])c1 ZINC000040480090 178724771 /nfs/dbraw/zinc/72/47/71/178724771.db2.gz IVMQKXUMRMYIHR-UHFFFAOYSA-N 0 0 222.244 0.981 10 0 BCAERN COC(=O)c1cnc([C@H]2CCCO2)[nH]c1=O ZINC000300797850 537860933 /nfs/dbraw/zinc/86/09/33/537860933.db2.gz ANNGVLVZHSUOOA-SSDOTTSWSA-N 0 0 224.216 0.820 10 0 BCAERN CCOCc1ncc(C(=O)OC)c(=O)[nH]1 ZINC000300799001 537861036 /nfs/dbraw/zinc/86/10/36/537861036.db2.gz ARMAGPDWCUUPHY-UHFFFAOYSA-N 0 0 212.205 0.505 10 0 BCAERN Cc1cn(CCCS(C)(=O)=O)nc1N ZINC000070218225 537862115 /nfs/dbraw/zinc/86/21/15/537862115.db2.gz IFMJOVFDMULFDK-UHFFFAOYSA-N 0 0 217.294 0.208 10 0 BCAERN Cc1cn(CC[C@](C)([NH3+])C(=O)[O-])c(C)n1 ZINC000715150241 537865640 /nfs/dbraw/zinc/86/56/40/537865640.db2.gz ARNZWFRDMSXQPL-JTQLQIEISA-N 0 0 211.265 0.692 10 0 BCAERN COCCOCCCn1nc(N)cc1C ZINC000300849147 537865534 /nfs/dbraw/zinc/86/55/34/537865534.db2.gz GUCJQZINVPFPPA-UHFFFAOYSA-N 0 0 213.281 0.827 10 0 BCAERN C[C@@H](O)Cn1cnc(Cl)c(Cl)c1=O ZINC000166291729 344846016 /nfs/dbraw/zinc/84/60/16/344846016.db2.gz LSPJWHKLTQKESP-SCSAIBSYSA-N 0 0 223.059 0.931 10 0 BCAERN CS[C@H]1CC[C@@H](N2CNCC2=O)C1 ZINC000235245122 344856655 /nfs/dbraw/zinc/85/66/55/344856655.db2.gz GWBIKTSJOOXXAB-SFYZADRCSA-N 0 0 200.307 0.660 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1CCc1ccc(O)cc1 ZINC000033554386 344843748 /nfs/dbraw/zinc/84/37/48/344843748.db2.gz VYVJTAIBJGILKD-UHFFFAOYSA-N 0 0 247.254 0.067 10 0 BCAERN COC(=O)C(C)(C)Cn1nc(N)cc1C ZINC000300922839 537869347 /nfs/dbraw/zinc/86/93/47/537869347.db2.gz UQTOEZRELPOPQG-UHFFFAOYSA-N 0 0 211.265 0.973 10 0 BCAERN CNc1ncc(Br)cc1C(N)=O ZINC000050744539 344879072 /nfs/dbraw/zinc/87/90/72/344879072.db2.gz BXQAXOPHSXBMSX-UHFFFAOYSA-N 0 0 230.065 0.985 10 0 BCAERN O[C@@H]1CCOC[C@H]1OCC(F)(F)F ZINC000044192030 344899231 /nfs/dbraw/zinc/89/92/31/344899231.db2.gz NXRJFEXBUYLXAO-PHDIDXHHSA-N 0 0 200.156 0.715 10 0 BCAERN O=C1NCCC[C@H]1NCc1nccs1 ZINC000082394833 344904999 /nfs/dbraw/zinc/90/49/99/344904999.db2.gz VCQKDHXEBIABHI-SSDOTTSWSA-N 0 0 211.290 0.511 10 0 BCAERN Cc1cc(Cn2nc(N)cc2C)n(C)n1 ZINC000300950035 537872424 /nfs/dbraw/zinc/87/24/24/537872424.db2.gz ZKHOGCUVDVSDJE-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN COC(=O)c1cnc(C[C@@H](C)OC)[nH]c1=O ZINC000300981755 537874669 /nfs/dbraw/zinc/87/46/69/537874669.db2.gz YSNOMXKQBFQLFV-ZCFIWIBFSA-N 0 0 226.232 0.546 10 0 BCAERN C[C@H](CO)Nc1nc(Cl)ncc1N ZINC000235462103 344920025 /nfs/dbraw/zinc/92/00/25/344920025.db2.gz KEJFNDMUQSFWCY-SCSAIBSYSA-N 0 0 202.645 0.505 10 0 BCAERN CC[NH2+][C@H](Cn1cc(Cl)c(C)n1)C(=O)[O-] ZINC000070704293 537880108 /nfs/dbraw/zinc/88/01/08/537880108.db2.gz PBWDLTHLVXHBRH-MRVPVSSYSA-N 0 0 231.683 0.908 10 0 BCAERN CCC[NH2+][C@@H](Cn1nccc1C)C(=O)[O-] ZINC000070687096 537877319 /nfs/dbraw/zinc/87/73/19/537877319.db2.gz SMGBJKMNEKEURJ-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN CCOC(=O)[C@](C)(N)Cn1nccc1C ZINC000070687040 537877466 /nfs/dbraw/zinc/87/74/66/537877466.db2.gz QGBLCFLODGILHO-SNVBAGLBSA-N 0 0 211.265 0.472 10 0 BCAERN Cc1ccn(C[C@@]([NH3+])(C(=O)[O-])C2CC2)n1 ZINC000070686371 537877716 /nfs/dbraw/zinc/87/77/16/537877716.db2.gz PSSVNORHIQKZLD-JTQLQIEISA-N 0 0 209.249 0.384 10 0 BCAERN Cc1ccn(CCC[C@](C)([NH3+])C(=O)[O-])n1 ZINC000070686585 537877972 /nfs/dbraw/zinc/87/79/72/537877972.db2.gz VETWQGSUPSDMOM-JTQLQIEISA-N 0 0 211.265 0.774 10 0 BCAERN CC[NH2+][C@H](CCn1nccc1C)C(=O)[O-] ZINC000070687066 537878086 /nfs/dbraw/zinc/87/80/86/537878086.db2.gz UTWLVYNHMDTCKI-SECBINFHSA-N 0 0 211.265 0.644 10 0 BCAERN Cc1ccn(C[C@H]([NH2+]C2CC2)C(=O)[O-])n1 ZINC000070686734 537878751 /nfs/dbraw/zinc/87/87/51/537878751.db2.gz DXFJQYSNPQHFJW-VIFPVBQESA-N 0 0 209.249 0.397 10 0 BCAERN C[C@H](O)C[S@](=O)c1cc(F)ccc1N ZINC000235554458 344939971 /nfs/dbraw/zinc/93/99/71/344939971.db2.gz ABVQNECFFCXWNQ-MDAAJZPYSA-N 0 0 217.265 0.896 10 0 BCAERN C[C@H](O)[C@H](O)c1cc(Cl)cnc1N ZINC000235558267 344941493 /nfs/dbraw/zinc/94/14/93/344941493.db2.gz UMTMMNZRRUQPFD-FFWSUHOLSA-N 0 0 202.641 0.731 10 0 BCAERN C[C@H](Nc1nc(F)c(F)cc1F)C(N)=O ZINC000235563588 344943760 /nfs/dbraw/zinc/94/37/60/344943760.db2.gz ALCCIVGBULLYLW-VKHMYHEASA-N 0 0 219.166 0.785 10 0 BCAERN Cc1cc(Cn2ccc(N)n2)c(C)nn1 ZINC000720570243 537883653 /nfs/dbraw/zinc/88/36/53/537883653.db2.gz RHXQXKGBKGZSTG-UHFFFAOYSA-N 0 0 203.249 0.920 10 0 BCAERN CNS(=O)(=O)[C@H]1[C@H](C)COC[C@@H]1C ZINC000247948186 344986529 /nfs/dbraw/zinc/98/65/29/344986529.db2.gz KKPXXFNTAHSALS-JIGDXULJSA-N 0 0 207.295 0.207 10 0 BCAERN CCOC(=O)c1ncc(N)nc1Cl ZINC000238283198 345011853 /nfs/dbraw/zinc/01/18/53/345011853.db2.gz BPPPMDWLHJTLBX-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CO[C@H](C)Cn1c(=O)cc(Cl)[nH]c1=O ZINC000224786980 344997630 /nfs/dbraw/zinc/99/76/30/344997630.db2.gz ITPNDRYSWCWECE-RXMQYKEDSA-N 0 0 218.640 0.225 10 0 BCAERN CS(=O)(=O)c1ccc(N)c2nonc21 ZINC000238385745 345035678 /nfs/dbraw/zinc/03/56/78/345035678.db2.gz HTEYFANENDARCK-UHFFFAOYSA-N 0 0 213.218 0.209 10 0 BCAERN NC(=O)[C@]1(O)CCCN(c2ccncc2F)C1 ZINC000641584681 362522420 /nfs/dbraw/zinc/52/24/20/362522420.db2.gz XWLLFWPKVKKFDX-NSHDSACASA-N 0 0 239.250 0.037 10 0 BCAERN Cc1ccc(S(=O)(=O)N(C)CCO)c(N)c1 ZINC000037064433 178823067 /nfs/dbraw/zinc/82/30/67/178823067.db2.gz IYOLTGJUJKCKDT-UHFFFAOYSA-N 0 0 244.316 0.190 10 0 BCAERN CCOC(=O)c1noc(-c2cn[nH]c2)n1 ZINC000071047583 537887414 /nfs/dbraw/zinc/88/74/14/537887414.db2.gz SYNGDHFCKYIROG-UHFFFAOYSA-N 0 0 208.177 0.636 10 0 BCAERN CCOCc1nc(C(=O)OCC)no1 ZINC000071047695 537887507 /nfs/dbraw/zinc/88/75/07/537887507.db2.gz DABBALKJWXEPFW-UHFFFAOYSA-N 0 0 200.194 0.783 10 0 BCAERN CC[C@H](C)[C@@H]([NH2+][C@H]1CCS(=O)(=O)C1)C(=O)[O-] ZINC000248291419 345100415 /nfs/dbraw/zinc/10/04/15/345100415.db2.gz TYUWIRBELMHINF-XHNCKOQMSA-N 0 0 249.332 0.262 10 0 BCAERN CCOC(=O)c1noc(C2CC(O)C2)n1 ZINC000720867501 537888767 /nfs/dbraw/zinc/88/87/67/537888767.db2.gz XJCIHYQHKOQFBL-UHFFFAOYSA-N 0 0 212.205 0.485 10 0 BCAERN C[C@@]1(C(=O)N2CC[C@H](CCO)C2)CCCO1 ZINC000162948439 133538749 /nfs/dbraw/zinc/53/87/49/133538749.db2.gz OLVLEMLEEYONKC-PWSUYJOCSA-N 0 0 227.304 0.786 10 0 BCAERN [NH3+][C@H](Cn1cnc2c1CCCC2)C(=O)[O-] ZINC000127264239 345169005 /nfs/dbraw/zinc/16/90/05/345169005.db2.gz YFBUYYFXIOXIMZ-SSDOTTSWSA-N 0 0 209.249 0.174 10 0 BCAERN C[C@H]1OCC[C@H]1CN1C(=S)N=NC1N ZINC000235688163 345176943 /nfs/dbraw/zinc/17/69/43/345176943.db2.gz ZNYABMRTVAYFTB-RITPCOANSA-N 0 0 214.294 0.574 10 0 BCAERN [NH3+][C@H](Cn1cc(C2CCC2)cn1)C(=O)[O-] ZINC000402085228 537890097 /nfs/dbraw/zinc/89/00/97/537890097.db2.gz DESRYFUYOCXHOV-SECBINFHSA-N 0 0 209.249 0.563 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)[C@H]1CSC(=O)N1 ZINC000245455800 345226963 /nfs/dbraw/zinc/22/69/63/345226963.db2.gz IJTJNUJRGDOBRK-NGJCXOISSA-N 0 0 200.263 0.336 10 0 BCAERN CN(CC(N)=O)c1ncc(Cl)cc1N ZINC000148030251 345193844 /nfs/dbraw/zinc/19/38/44/345193844.db2.gz AODJZZOBIBIXBK-UHFFFAOYSA-N 0 0 214.656 0.239 10 0 BCAERN O=C(N[C@H]1CC[C@H](O)CC1)C(F)(F)F ZINC000244306152 345199235 /nfs/dbraw/zinc/19/92/35/345199235.db2.gz XAQFCJSHOHFVRF-IZLXSQMJSA-N 0 0 211.183 0.968 10 0 BCAERN C[C@H]1C[C@@H](C(F)F)n2ncc(C(N)=O)c2N1 ZINC000720940942 537891348 /nfs/dbraw/zinc/89/13/48/537891348.db2.gz MFNWELDIZSMVNH-NJGYIYPDSA-N 0 0 230.218 0.992 10 0 BCAERN CCCCC(O)(C(=O)OC)C(=O)OC ZINC000139901438 345259904 /nfs/dbraw/zinc/25/99/04/345259904.db2.gz MAAHSQGLKGAMDC-UHFFFAOYSA-N 0 0 204.222 0.254 10 0 BCAERN OC[C@H](O)CSCCC[C@@H]1CCOC1 ZINC000400616054 345276471 /nfs/dbraw/zinc/27/64/71/345276471.db2.gz KAUNPRIVPGJEKU-ZJUUUORDSA-N 0 0 220.334 0.890 10 0 BCAERN C[N@@H+]1CCN(Cc2ccccc2)[C@@H](C(=O)[O-])C1 ZINC000248105080 345342962 /nfs/dbraw/zinc/34/29/62/345342962.db2.gz FTVNPPFPFGCFMD-GFCCVEGCSA-N 0 0 234.299 0.887 10 0 BCAERN COC[C@H](O)CN(C)c1ncc(F)cn1 ZINC000158610347 345357650 /nfs/dbraw/zinc/35/76/50/345357650.db2.gz RFGXROISBSKYNH-MRVPVSSYSA-N 0 0 215.228 0.059 10 0 BCAERN O=C1NC(=S)N[C@]12CCCSC2 ZINC000133251589 345367476 /nfs/dbraw/zinc/36/74/76/345367476.db2.gz NWWIGFPQQWVNKP-ZETCQYMHSA-N 0 0 202.304 0.668 10 0 BCAERN C[C@@H]1CC([NH+]2CC(C(=O)[O-])C2)C[C@@H](C)O1 ZINC000133737128 345386138 /nfs/dbraw/zinc/38/61/38/345386138.db2.gz WDOVWLMHFCCDEQ-HTQZYQBOSA-N 0 0 213.277 0.959 10 0 BCAERN COC[C@@H]([NH3+])C(=O)Nc1ccc2nccnc2c1 ZINC000159706057 345489743 /nfs/dbraw/zinc/48/97/43/345489743.db2.gz DASNESVTAJUENW-SECBINFHSA-N 0 0 246.270 0.542 10 0 BCAERN Cc1cc(C(=O)NC[C@H]2CCC[C@H]2O)nn1C ZINC000080979989 345457496 /nfs/dbraw/zinc/45/74/96/345457496.db2.gz PAVOJTUISCRJLX-MWLCHTKSSA-N 0 0 237.303 0.619 10 0 BCAERN O=C1O[C@H](CO)[C@@H]2OC3(CCCCC3)O[C@@H]12 ZINC000000403969 345473662 /nfs/dbraw/zinc/47/36/62/345473662.db2.gz PPHFUIUOGMRDON-HRDYMLBCSA-N 0 0 228.244 0.349 10 0 BCAERN Cn1ncnc1Sc1cccc(N)n1 ZINC000128164026 345480179 /nfs/dbraw/zinc/48/01/79/345480179.db2.gz IHJQNQBGIWCCLH-UHFFFAOYSA-N 0 0 207.262 0.944 10 0 BCAERN CCS(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000070228009 345540241 /nfs/dbraw/zinc/54/02/41/345540241.db2.gz RSCQJXJHIKAJSS-YUMQZZPRSA-N 0 0 207.295 0.229 10 0 BCAERN O=C1C[C@H](c2cncc(Br)c2)NN1 ZINC000221487906 345564993 /nfs/dbraw/zinc/56/49/93/345564993.db2.gz OMRUEMNOYLDEPH-SSDOTTSWSA-N 0 0 242.076 0.910 10 0 BCAERN O[C@H]1C[C@@H](OCc2ccccc2)[C@H](O)CO1 ZINC000106403224 345565593 /nfs/dbraw/zinc/56/55/93/345565593.db2.gz GQYVRUFEIIOJBQ-IJLUTSLNSA-N 0 0 224.256 0.671 10 0 BCAERN C[C@@H](CNc1ncc(F)cn1)[S@@](C)=O ZINC000159877432 345580561 /nfs/dbraw/zinc/58/05/61/345580561.db2.gz CMCRDMCXQUSKEB-MDAAJZPYSA-N 0 0 217.269 0.795 10 0 BCAERN C[C@@H](CNc1cc(Cl)nc(N)n1)[S@@](C)=O ZINC000159881801 345582268 /nfs/dbraw/zinc/58/22/68/345582268.db2.gz ZHRUJNMDLTUOKG-SPHRHWQCSA-N 0 0 248.739 0.891 10 0 BCAERN Cc1cc(N)nn1CCc1cnccn1 ZINC000402725504 537899426 /nfs/dbraw/zinc/89/94/26/537899426.db2.gz ADDYJJGPRMYFHW-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN Cc1nn(Cc2cn(C)nc2C)cc1N ZINC000716693604 537902535 /nfs/dbraw/zinc/90/25/35/537902535.db2.gz PDCZNQWSIACKSD-UHFFFAOYSA-N 0 0 205.265 0.864 10 0 BCAERN C[C@@H]1CCN(c2nccc(N(C)C)n2)C[C@@H]1O ZINC000092977615 345650580 /nfs/dbraw/zinc/65/05/80/345650580.db2.gz BHOWXMSIYIFOJE-ZJUUUORDSA-N 0 0 236.319 0.750 10 0 BCAERN CO[C@]1(Cn2cc[nH]c2=S)CCOC1 ZINC000159279097 349936747 /nfs/dbraw/zinc/93/67/47/349936747.db2.gz BUSATGNULRKIPH-VIFPVBQESA-N 0 0 214.290 0.977 10 0 BCAERN CN1[C@@H](C(N)=O)CC[C@H]1c1cccnc1 ZINC000113224650 345753594 /nfs/dbraw/zinc/75/35/94/345753594.db2.gz NILNZJRCICEFQO-VHSXEESVSA-N 0 0 205.261 0.702 10 0 BCAERN OC[C@H](O)COCCCc1ccccc1 ZINC000113127316 345753607 /nfs/dbraw/zinc/75/36/07/345753607.db2.gz LWYBCVYWUZPGID-LBPRGKRZSA-N 0 0 210.273 0.989 10 0 BCAERN CC(=O)CC(=O)N1C(=O)OC[C@@H]1C(C)C ZINC000136361171 345813409 /nfs/dbraw/zinc/81/34/09/345813409.db2.gz FJUOLFQCWAYWMG-MRVPVSSYSA-N 0 0 213.233 0.969 10 0 BCAERN COC[C@H](O)CCNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300397072 345814018 /nfs/dbraw/zinc/81/40/18/345814018.db2.gz TVBUYYROVGPNLU-LMLFDSFASA-N 0 0 227.304 0.546 10 0 BCAERN O=C1NC(=O)[C@@]2(CC[C@@H](O)c3ccccc32)N1 ZINC000034090123 345816784 /nfs/dbraw/zinc/81/67/84/345816784.db2.gz XHMCUSLTEFYQTG-SKDRFNHKSA-N 0 0 232.239 0.549 10 0 BCAERN COc1cc2c(cc1OC)CC(=O)NC(=O)C2 ZINC000034099128 345817285 /nfs/dbraw/zinc/81/72/85/345817285.db2.gz JPUAXUCTYGSBJN-UHFFFAOYSA-N 0 0 235.239 0.445 10 0 BCAERN CN(C)c1ccc([C@](C)(O)C(N)=O)cc1 ZINC000050977283 345770300 /nfs/dbraw/zinc/77/03/00/345770300.db2.gz JAPJFMWLKKUKAG-NSHDSACASA-N 0 0 208.261 0.445 10 0 BCAERN CCO[C@@H]1C[C@H]2CS(=O)(=O)C[C@H]2O1 ZINC000257352238 345773443 /nfs/dbraw/zinc/77/34/43/345773443.db2.gz JXSIKHOPYRAAQT-RNJXMRFFSA-N 0 0 206.263 0.183 10 0 BCAERN CCCC[C@@H]1C(=O)NC2=C(C1=O)[C@@H](C)C(=O)N2 ZINC000257351579 345773807 /nfs/dbraw/zinc/77/38/07/345773807.db2.gz FYNNMPMUFJBCEZ-GJMOJQLCSA-N 0 0 236.271 0.683 10 0 BCAERN CCO[C@@H]1C[C@@H]2CS(=O)(=O)C[C@H]2O1 ZINC000257352237 345773884 /nfs/dbraw/zinc/77/38/84/345773884.db2.gz JXSIKHOPYRAAQT-PRJMDXOYSA-N 0 0 206.263 0.183 10 0 BCAERN C[C@](O)(C[C@@H]1CCNC1=O)C(F)(F)F ZINC000306207678 537910620 /nfs/dbraw/zinc/91/06/20/537910620.db2.gz ZBRDSVYSEAMELE-FSPLSTOPSA-N 0 0 211.183 0.826 10 0 BCAERN O=Cc1ccc(N2CC[C@@](O)(CO)C2)o1 ZINC000306197992 537912384 /nfs/dbraw/zinc/91/23/84/537912384.db2.gz OWPQSMXVJHTQCE-JTQLQIEISA-N 0 0 211.217 0.026 10 0 BCAERN O=C(NC[C@]1(O)CCOC1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000300378642 345804969 /nfs/dbraw/zinc/80/49/69/345804969.db2.gz VDQWLEUXYGTOKZ-DTHBNOIPSA-N 0 0 225.288 0.300 10 0 BCAERN Cc1c(N)nsc1N1CC[C@@H](CO)C1 ZINC000235745780 345842743 /nfs/dbraw/zinc/84/27/43/345842743.db2.gz PSWZQTTVTPVEIB-SSDOTTSWSA-N 0 0 213.306 0.852 10 0 BCAERN COc1nn(C)c(=O)cc1Br ZINC000215567530 345847994 /nfs/dbraw/zinc/84/79/94/345847994.db2.gz IIWYMEDBGXQLDO-UHFFFAOYSA-N 0 0 219.038 0.551 10 0 BCAERN O=C1OCc2cc([C@@H](F)[C@H](O)CO)ccc21 ZINC000218415799 345851424 /nfs/dbraw/zinc/85/14/24/345851424.db2.gz LKUWIHSVJHVRDJ-NXEZZACHSA-N 0 0 226.203 0.721 10 0 BCAERN Nc1ncnc(Cl)c1C#Cc1cncnc1 ZINC000219120300 345856883 /nfs/dbraw/zinc/85/68/83/345856883.db2.gz ADYABEYQOCBRDO-UHFFFAOYSA-N 0 0 231.646 0.902 10 0 BCAERN COc1cccc2c3nc(CO)nn3c(N)nc12 ZINC000221791695 345864465 /nfs/dbraw/zinc/86/44/65/345864465.db2.gz LGPMZHSBRZMNKS-UHFFFAOYSA-N 0 0 245.242 0.361 10 0 BCAERN COc1cc(N)ccc1CNS(C)(=O)=O ZINC000219551016 345859501 /nfs/dbraw/zinc/85/95/01/345859501.db2.gz IKLZKRVSVJHJME-UHFFFAOYSA-N 0 0 230.289 0.327 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1C[C@@](O)(CO)C1 ZINC000168863023 345824617 /nfs/dbraw/zinc/82/46/17/345824617.db2.gz WVGQYGVDTNVRFC-GVJMRKKJSA-N 0 0 217.265 0.397 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCOCC1 ZINC000140969966 345826314 /nfs/dbraw/zinc/82/63/14/345826314.db2.gz OQAHUIXCFDNVOK-UHFFFAOYSA-N 0 0 233.211 0.211 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CS2(=O)=O ZINC000221203320 345863172 /nfs/dbraw/zinc/86/31/72/345863172.db2.gz VYWPUHFUKTXCIT-YUMQZZPRSA-N 0 0 247.316 0.793 10 0 BCAERN COc1cc([C@@H](O)c2cn[nH]c2)sn1 ZINC000306415283 537914503 /nfs/dbraw/zinc/91/45/03/537914503.db2.gz UXTOQZUCDVUKRG-QMMMGPOBSA-N 0 0 211.246 0.957 10 0 BCAERN O=Cc1ccc(N2CCOC[C@@H](O)C2)s1 ZINC000306737135 537916971 /nfs/dbraw/zinc/91/69/71/537916971.db2.gz RAXPAJWHWXYCRU-QMMMGPOBSA-N 0 0 227.285 0.758 10 0 BCAERN C[C@H]1OCCN(CC(F)(F)CN)[C@@H]1C ZINC000307511724 537923145 /nfs/dbraw/zinc/92/31/45/537923145.db2.gz PHCVFVWGGSYZAP-HTQZYQBOSA-N 0 0 208.252 0.690 10 0 BCAERN C[C@H]1CN(c2ccc(C=O)s2)CC(=O)N1 ZINC000307221423 537921290 /nfs/dbraw/zinc/92/12/90/537921290.db2.gz ITKPYLZNHUZVRM-ZETCQYMHSA-N 0 0 224.285 0.885 10 0 BCAERN CN(C)N=c1[nH]cccc1S(C)(=O)=O ZINC000166934704 345958528 /nfs/dbraw/zinc/95/85/28/345958528.db2.gz XSWDRXKFWIFYHO-UHFFFAOYSA-N 0 0 215.278 0.374 10 0 BCAERN C[C@@H]1COCC[C@H]1C(=O)N1CC=CCN1 ZINC000628221533 345958707 /nfs/dbraw/zinc/95/87/07/345958707.db2.gz LSVGIQCMDWVQPQ-NXEZZACHSA-N 0 0 210.277 0.562 10 0 BCAERN Cc1cncc(C(=O)N2CC=CCN2)c1 ZINC000628223393 345964254 /nfs/dbraw/zinc/96/42/54/345964254.db2.gz CNQSYHBCUOQDKV-UHFFFAOYSA-N 0 0 203.245 0.907 10 0 BCAERN Cc1nc(C)c(CS(N)(=O)=O)s1 ZINC000235830384 345938905 /nfs/dbraw/zinc/93/89/05/345938905.db2.gz MSVWDGOLYUHVFD-UHFFFAOYSA-N 0 0 206.292 0.548 10 0 BCAERN Cc1nccn1[C@@H](C)C[C@@](C)([NH3+])C(=O)[O-] ZINC000082800233 537923969 /nfs/dbraw/zinc/92/39/69/537923969.db2.gz INAFNQDCEFLCKR-OIBJUYFYSA-N 0 0 211.265 0.945 10 0 BCAERN C[C@H](NC(=O)c1ccco1)C(=O)N1CC=CCN1 ZINC000628219509 345950789 /nfs/dbraw/zinc/95/07/89/345950789.db2.gz PDTGJNCGMJLTFL-VIFPVBQESA-N 0 0 249.270 0.301 10 0 BCAERN NC(=O)c1nn(C[C@H]2CC23CC3)cc1N ZINC000722676661 537928448 /nfs/dbraw/zinc/92/84/48/537928448.db2.gz AGAUSIIHSLWXHQ-ZCFIWIBFSA-N 0 0 206.249 0.364 10 0 BCAERN Nc1cn(C[C@@H]2CC23CC3)c(=O)[nH]c1=O ZINC000722680609 537929618 /nfs/dbraw/zinc/92/96/18/537929618.db2.gz TZYBUXJFTSMCCV-LURJTMIESA-N 0 0 207.233 0.331 10 0 BCAERN CN1C[C@H](CNC(=O)c2cccnc2)CC1=O ZINC000074863050 346001607 /nfs/dbraw/zinc/00/16/07/346001607.db2.gz QLOQWHPSRIQRIK-VIFPVBQESA-N 0 0 233.271 0.290 10 0 BCAERN COC(=O)c1nn(C[C@H]2C[C@@H]2C)cc1N ZINC000722667600 537930132 /nfs/dbraw/zinc/93/01/32/537930132.db2.gz LIVYHMMJCHTPOZ-NKWVEPMBSA-N 0 0 209.249 0.908 10 0 BCAERN O=C([O-])[C@@H]1CC[C@@]2(CC[N@@H+](CCO)C2)C1 ZINC000095078889 346014907 /nfs/dbraw/zinc/01/49/07/346014907.db2.gz PVXFVGNZJZGZRR-MWLCHTKSSA-N 0 0 213.277 0.556 10 0 BCAERN CCc1sc(CC[NH3+])nc1C(=O)[O-] ZINC000077296832 537942439 /nfs/dbraw/zinc/94/24/39/537942439.db2.gz YKVDSNZQUASXTB-UHFFFAOYSA-N 0 0 200.263 0.905 10 0 BCAERN CCOC(=O)c1nnc2cnccc2c1O ZINC000096320793 346112316 /nfs/dbraw/zinc/11/23/16/346112316.db2.gz AIKYDZSBSNUTHJ-UHFFFAOYSA-N 0 0 219.200 0.907 10 0 BCAERN COC(=O)[C@]1(C[C@H]2CO2)CCCS(=O)(=O)C1 ZINC000669372040 537948116 /nfs/dbraw/zinc/94/81/16/537948116.db2.gz GNSIGKDPPWPFHE-WPRPVWTQSA-N 0 0 248.300 0.143 10 0 BCAERN COC(=O)[C@@]1(C[C@H]2CO2)CCCS(=O)(=O)C1 ZINC000669372039 537948596 /nfs/dbraw/zinc/94/85/96/537948596.db2.gz GNSIGKDPPWPFHE-WCBMZHEXSA-N 0 0 248.300 0.143 10 0 BCAERN CCc1nnsc1C(=O)N1CC=CCN1 ZINC000628226472 346173347 /nfs/dbraw/zinc/17/33/47/346173347.db2.gz PBJCTLYHOALAFQ-UHFFFAOYSA-N 0 0 224.289 0.617 10 0 BCAERN CC(=O)N[C@H](C(=O)N1CC=CCN1)C(C)C ZINC000628226732 346174159 /nfs/dbraw/zinc/17/41/59/346174159.db2.gz AWHJXSQAFAACEZ-JTQLQIEISA-N 0 0 225.292 0.050 10 0 BCAERN O=C(CCNC(=O)c1ccco1)N1CC=CCN1 ZINC000628227166 346174644 /nfs/dbraw/zinc/17/46/44/346174644.db2.gz UPNHUKVJUIYEDC-UHFFFAOYSA-N 0 0 249.270 0.303 10 0 BCAERN COc1ccc(OCC(=O)N2CC=CCN2)cc1 ZINC000628227418 346175498 /nfs/dbraw/zinc/17/54/98/346175498.db2.gz FUDSRCFXTBGVBQ-UHFFFAOYSA-N 0 0 248.282 0.977 10 0 BCAERN Cc1ncsc1C(=O)N1CC=CCN1 ZINC000628225539 346176609 /nfs/dbraw/zinc/17/66/09/346176609.db2.gz DKSWVELGWXXUNB-UHFFFAOYSA-N 0 0 209.274 0.968 10 0 BCAERN Cc1cccc(-n2c(=O)n3n(c2=O)CCCC3)c1 ZINC000006071629 179000154 /nfs/dbraw/zinc/00/01/54/179000154.db2.gz ZVGSMSSVGUKXNZ-UHFFFAOYSA-N 0 0 245.282 0.903 10 0 BCAERN CNS(=O)(=O)[C@@H]1CCO[C@@H](C(C)C)C1 ZINC000669375686 537955878 /nfs/dbraw/zinc/95/58/78/537955878.db2.gz QLPWNWMASJIEEP-RKDXNWHRSA-N 0 0 221.322 0.739 10 0 BCAERN CNS(=O)(=O)[C@H]1CCO[C@@H](C(C)C)C1 ZINC000669375684 537955950 /nfs/dbraw/zinc/95/59/50/537955950.db2.gz QLPWNWMASJIEEP-DTWKUNHWSA-N 0 0 221.322 0.739 10 0 BCAERN CONS(=O)(=O)c1ccc(F)cc1C ZINC000062139377 346206867 /nfs/dbraw/zinc/20/68/67/346206867.db2.gz CCBFKTOCLOEBHJ-UHFFFAOYSA-N 0 0 219.237 0.974 10 0 BCAERN NC(=O)[C@@H](O)c1ccc(F)cc1Cl ZINC000236202394 346210122 /nfs/dbraw/zinc/21/01/22/346210122.db2.gz FFXJPDLFLYJJQK-ZETCQYMHSA-N 0 0 203.600 0.998 10 0 BCAERN Cn1nnc(Br)c1C[C@H]1CO1 ZINC000236079494 346189708 /nfs/dbraw/zinc/18/97/08/346189708.db2.gz ISUPSFPXWIJXAR-BYPYZUCNSA-N 0 0 218.054 0.519 10 0 BCAERN Cn1cc(Cn2cnc(Cl)cc2=O)nn1 ZINC000236093055 346190862 /nfs/dbraw/zinc/19/08/62/346190862.db2.gz SIRTURVWYVGELE-UHFFFAOYSA-N 0 0 225.639 0.074 10 0 BCAERN CNS(=O)(=O)Cc1cncn1C1CC1 ZINC000669375721 537955151 /nfs/dbraw/zinc/95/51/51/537955151.db2.gz RTXJOZIKDXIOQD-UHFFFAOYSA-N 0 0 215.278 0.267 10 0 BCAERN NNc1nc(SCCO)c(F)cc1F ZINC000236250394 346214041 /nfs/dbraw/zinc/21/40/41/346214041.db2.gz MTBGZUQOMMWFFO-UHFFFAOYSA-N 0 0 221.232 0.730 10 0 BCAERN Cc1cccc(=O)n1Cc1nnsc1N ZINC000050829636 179003540 /nfs/dbraw/zinc/00/35/40/179003540.db2.gz USAOFKNXJJXFCE-UHFFFAOYSA-N 0 0 222.273 0.639 10 0 BCAERN O=C1CCC[C@@H]1N1CCn2ccnc2C1 ZINC000062254354 346228210 /nfs/dbraw/zinc/22/82/10/346228210.db2.gz XUAXVBRFZDBHEX-VIFPVBQESA-N 0 0 205.261 0.820 10 0 BCAERN Nc1c(-c2ccc(C=O)s2)cnn1CCO ZINC000675054672 537957653 /nfs/dbraw/zinc/95/76/53/537957653.db2.gz IZUUMPYEVWDKLO-UHFFFAOYSA-N 0 0 237.284 0.999 10 0 BCAERN Nc1cnc(N2CC[C@@H](O)C2)c(Cl)c1 ZINC000236378651 346231606 /nfs/dbraw/zinc/23/16/06/346231606.db2.gz VSRZCHAIGIZNCE-SSDOTTSWSA-N 0 0 213.668 0.888 10 0 BCAERN Nc1nnc(NC2CCSCC2)o1 ZINC000236377010 346231736 /nfs/dbraw/zinc/23/17/36/346231736.db2.gz PVGVYXDUYPRSIG-UHFFFAOYSA-N 0 0 200.267 0.959 10 0 BCAERN CC[C@@H]([C@H]1CCOC1)S(=O)(=O)NC ZINC000669375876 537957943 /nfs/dbraw/zinc/95/79/43/537957943.db2.gz XNQUUYGMTHOPOR-YUMQZZPRSA-N 0 0 207.295 0.351 10 0 BCAERN CCc1nsc(=NN2CCOCC2)[n-]1 ZINC000148489870 346234575 /nfs/dbraw/zinc/23/45/75/346234575.db2.gz FKZQSFZDRWWATB-UHFFFAOYSA-N 0 0 214.294 0.760 10 0 BCAERN CNS(=O)(=O)Cc1c(C)nc2ccccn21 ZINC000669375895 537958328 /nfs/dbraw/zinc/95/83/28/537958328.db2.gz YGNVCVMZIJWRNK-UHFFFAOYSA-N 0 0 239.300 0.692 10 0 BCAERN C[C@H]1C[C@H]1CNC(=O)c1nnc(N)s1 ZINC000167265532 346224317 /nfs/dbraw/zinc/22/43/17/346224317.db2.gz MEEGCAZPAGGLJH-WHFBIAKZSA-N 0 0 212.278 0.506 10 0 BCAERN Nn1c(=S)[nH]nc1[C@H]1CCCOC1 ZINC000062238349 346225357 /nfs/dbraw/zinc/22/53/57/346225357.db2.gz PCBYPSSQHJNCKU-YFKPBYRVSA-N 0 0 200.267 0.548 10 0 BCAERN Nc1c[nH]nc1NC(=O)c1cncs1 ZINC000236340538 346226044 /nfs/dbraw/zinc/22/60/44/346226044.db2.gz SXMNVTFLRQAHBV-UHFFFAOYSA-N 0 0 209.234 0.701 10 0 BCAERN CNS(=O)(=O)[C@@H]1CC(C)(C)OC1(C)C ZINC000669375642 537957218 /nfs/dbraw/zinc/95/72/18/537957218.db2.gz PLHMJUYDGQHANP-SSDOTTSWSA-N 0 0 221.322 0.882 10 0 BCAERN O=C1CCOC[C@H]1[C@@H]1CCS(=O)(=O)C1 ZINC000236414400 346237967 /nfs/dbraw/zinc/23/79/67/346237967.db2.gz LUQMAOPTBGBMAH-SFYZADRCSA-N 0 0 218.274 0.027 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ncccc1N ZINC000157732287 346238545 /nfs/dbraw/zinc/23/85/45/346238545.db2.gz IYEFIZZWPAGKLV-CBAPKCEASA-N 0 0 221.260 0.571 10 0 BCAERN CC(C)(NC(=O)c1cscn1)C(N)=S ZINC000062357428 346242539 /nfs/dbraw/zinc/24/25/39/346242539.db2.gz IEJMGLCRJYYTGP-UHFFFAOYSA-N 0 0 229.330 0.938 10 0 BCAERN Cc1ccc(NS(N)(=O)=O)c(N)c1 ZINC000167399215 346243997 /nfs/dbraw/zinc/24/39/97/346243997.db2.gz VJNWYAGEHJBZNO-UHFFFAOYSA-N 0 0 201.251 0.193 10 0 BCAERN Cc1ccc(N)c(NS(N)(=O)=O)c1 ZINC000167410091 346244157 /nfs/dbraw/zinc/24/41/57/346244157.db2.gz BYPPVSPZVRWUQP-UHFFFAOYSA-N 0 0 201.251 0.193 10 0 BCAERN Nc1ccc(Cl)c(NS(N)(=O)=O)c1 ZINC000167403113 346244913 /nfs/dbraw/zinc/24/49/13/346244913.db2.gz VGDNVRNEFOIOTD-UHFFFAOYSA-N 0 0 221.669 0.538 10 0 BCAERN O[C@@H]1CN(c2nc(Cl)cs2)C[C@H]1O ZINC000236535954 346247367 /nfs/dbraw/zinc/24/73/67/346247367.db2.gz GKJZHMKSNATWPS-RFZPGFLSSA-N 0 0 220.681 0.338 10 0 BCAERN O=C(NC[C@H]1CC[C@@H](O)C1)C(F)(F)F ZINC000236539062 346247848 /nfs/dbraw/zinc/24/78/48/346247848.db2.gz ODDHZBZZTGFOFJ-NTSWFWBYSA-N 0 0 211.183 0.826 10 0 BCAERN CNC(=O)CNC(=O)N[C@H](C)c1ccc(C)o1 ZINC000048021068 323113817 /nfs/dbraw/zinc/11/38/17/323113817.db2.gz ALYHYWOGKHZFQF-MRVPVSSYSA-N 0 0 239.275 0.694 10 0 BCAERN O[C@@H](CNc1cc(F)ncn1)C(F)F ZINC000236542784 346250554 /nfs/dbraw/zinc/25/05/54/346250554.db2.gz IQXNPUSDJOVBGV-BYPYZUCNSA-N 0 0 207.155 0.654 10 0 BCAERN CCO[C@@H]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000669376477 537960597 /nfs/dbraw/zinc/96/05/97/537960597.db2.gz UPLDQWMSQBBQHA-RKDXNWHRSA-N 0 0 221.322 0.883 10 0 BCAERN Cc1noc(CNC[C@@H](O)C(C)(C)C)n1 ZINC000393807568 259388343 /nfs/dbraw/zinc/38/83/43/259388343.db2.gz YIXQYFUMHMAHGX-MRVPVSSYSA-N 0 0 213.281 0.875 10 0 BCAERN Cc1c(O)cccc1NS(N)(=O)=O ZINC000167500600 346255720 /nfs/dbraw/zinc/25/57/20/346255720.db2.gz MANXKWAVQJSYSC-UHFFFAOYSA-N 0 0 202.235 0.316 10 0 BCAERN CNS(=O)(=O)[C@H](C)c1ccncn1 ZINC000669376498 537961323 /nfs/dbraw/zinc/96/13/23/537961323.db2.gz VQWAAMQFLLMJIO-ZCFIWIBFSA-N 0 0 201.251 0.087 10 0 BCAERN COC(=O)C(=O)[C@H](N)c1ccc(F)cc1 ZINC000669376834 537963318 /nfs/dbraw/zinc/96/33/18/537963318.db2.gz WRUITHNZWLKTHW-MRVPVSSYSA-N 0 0 211.192 0.568 10 0 BCAERN Cc1cccc(C(=O)NC[C@@H](C)O)c1N ZINC000035116095 179017561 /nfs/dbraw/zinc/01/75/61/179017561.db2.gz GPDUCGNGJXWGRV-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN Cc1cccc(C(=O)N[C@@H]2CCCNC2=O)c1O ZINC000050225043 179022814 /nfs/dbraw/zinc/02/28/14/179022814.db2.gz FYCVVXDDTNHTBA-SNVBAGLBSA-N 0 0 248.282 0.709 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@@H]1c1cccs1 ZINC000402756735 346300099 /nfs/dbraw/zinc/30/00/99/346300099.db2.gz CNAOPCDEYXDVSI-VDTYLAMSSA-N 0 0 203.288 0.893 10 0 BCAERN CO[C@@H]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000148525539 346300166 /nfs/dbraw/zinc/30/01/66/346300166.db2.gz QUTRCKLCHPTLBM-HTQZYQBOSA-N 0 0 207.295 0.493 10 0 BCAERN CN(CC(F)(F)CN)C1CCOCC1 ZINC000308589681 537965528 /nfs/dbraw/zinc/96/55/28/537965528.db2.gz UQMSFFAOZXMXKQ-UHFFFAOYSA-N 0 0 208.252 0.691 10 0 BCAERN COC1(C(=O)[O-])CC[NH+](C(C)C)CC1 ZINC000148534618 346304364 /nfs/dbraw/zinc/30/43/64/346304364.db2.gz AKGZDZWBOUCUIZ-UHFFFAOYSA-N 0 0 201.266 0.960 10 0 BCAERN Cc1cc(N)nn1CCO[C@@H]1CCOC1 ZINC000724967311 537967140 /nfs/dbraw/zinc/96/71/40/537967140.db2.gz UQOCVZSSXWSZLE-SECBINFHSA-N 0 0 211.265 0.579 10 0 BCAERN [NH3+][C@@H]1CCCC[C@@H]1n1cc(C(=O)[O-])nn1 ZINC000308768617 537967784 /nfs/dbraw/zinc/96/77/84/537967784.db2.gz USDAAMDNRSTFAP-SVRRBLITSA-N 0 0 210.237 0.419 10 0 BCAERN C[N@@H+]1CC[C@@H](c2nccc(C(=O)[O-])n2)C1 ZINC000669378306 537967954 /nfs/dbraw/zinc/96/79/54/537967954.db2.gz DRFJOXJJGCSAEN-SSDOTTSWSA-N 0 0 207.233 0.594 10 0 BCAERN Cc1nc(CN2CC[C@@H](CCO)C2)no1 ZINC000161597301 346341904 /nfs/dbraw/zinc/34/19/04/346341904.db2.gz JVIAENOWYQAPBS-VIFPVBQESA-N 0 0 211.265 0.582 10 0 BCAERN CCN(C)C(=O)C[N@@H+]1CC[C@H](CCO)C1 ZINC000161618253 346342379 /nfs/dbraw/zinc/34/23/79/346342379.db2.gz CAXAHZMBDCZYTH-SNVBAGLBSA-N 0 0 214.309 0.169 10 0 BCAERN CC1CC(C(=O)NCC(F)(F)CN)C1 ZINC000309091717 349955401 /nfs/dbraw/zinc/95/54/01/349955401.db2.gz BJLCNVCITRNYMV-UHFFFAOYSA-N 0 0 206.236 0.743 10 0 BCAERN COC(=O)[C@@H]1CO[C@]2(CCO[C@H](C)C2)N1 ZINC000669379245 537976780 /nfs/dbraw/zinc/97/67/80/537976780.db2.gz AQXIIRMJSYAHOR-WEDXCCLWSA-N 0 0 215.249 0.043 10 0 BCAERN Cc1cccc(CN2C(=O)CNCC2=O)c1 ZINC000049816632 179072526 /nfs/dbraw/zinc/07/25/26/179072526.db2.gz UWOAFYSVULRKQY-UHFFFAOYSA-N 0 0 218.256 0.453 10 0 BCAERN CCC(=O)N1CCNCc2cccnc21 ZINC000669379152 537975030 /nfs/dbraw/zinc/97/50/30/537975030.db2.gz UWPCPGBDNFMDHT-UHFFFAOYSA-N 0 0 205.261 0.928 10 0 BCAERN COC(=O)C(=O)N1CCC[C@@H]1[C@@H]1CCCCO1 ZINC000725241308 537978709 /nfs/dbraw/zinc/97/87/09/537978709.db2.gz JUMRHPNRQWNNOM-ZJUUUORDSA-N 0 0 241.287 0.720 10 0 BCAERN CCOC(=O)[C@@H]1CO[C@]2(CCO[C@@H](C)C2)N1 ZINC000669379253 537977027 /nfs/dbraw/zinc/97/70/27/537977027.db2.gz ARUDFFFRRYYOHP-QXEWZRGKSA-N 0 0 229.276 0.433 10 0 BCAERN C[C@@H](NC(=O)c1cnn(C)c1N)C1CC1 ZINC000148481535 537979166 /nfs/dbraw/zinc/97/91/66/537979166.db2.gz GUQLLTDXYSDHBZ-ZCFIWIBFSA-N 0 0 208.265 0.531 10 0 BCAERN CCNc1cccc(S(N)(=O)=O)c1N ZINC000160366535 346449364 /nfs/dbraw/zinc/44/93/64/346449364.db2.gz XSHUZHDJVPDAAA-UHFFFAOYSA-N 0 0 215.278 0.348 10 0 BCAERN C[NH+](C)[C@H]1CCN(C(=O)C[C@@H]2CCCO2)C1 ZINC000170866063 346466726 /nfs/dbraw/zinc/46/67/26/346466726.db2.gz GAENUPPZFTZCAR-QWRGUYRKSA-N 0 0 226.320 0.718 10 0 BCAERN Cc1cccc(N(C)S(N)(=O)=O)c1 ZINC000162376437 346520174 /nfs/dbraw/zinc/52/01/74/346520174.db2.gz PZPFBSJNFUCJPU-UHFFFAOYSA-N 0 0 200.263 0.635 10 0 BCAERN C[C@@H](CNc1nccc(N)n1)[S@](C)=O ZINC000161671985 346496019 /nfs/dbraw/zinc/49/60/19/346496019.db2.gz XVZZBVCYROLHFC-DXRPGJJCSA-N 0 0 214.294 0.238 10 0 BCAERN O=C(CN1CN=NC1=S)N1CCCC1 ZINC000161673315 346496150 /nfs/dbraw/zinc/49/61/50/346496150.db2.gz CBZIGMYOIHXEKU-UHFFFAOYSA-N 0 0 212.278 0.189 10 0 BCAERN CCN1C(=O)N=C(N)[C@H]1c1cncs1 ZINC000161842943 346500264 /nfs/dbraw/zinc/50/02/64/346500264.db2.gz NPADUKFBNXQUHS-ZCFIWIBFSA-N 0 0 210.262 0.997 10 0 BCAERN CS(=O)(=O)c1cnn(-c2ccc(O)cc2)c1 ZINC000725242263 537983174 /nfs/dbraw/zinc/98/31/74/537983174.db2.gz QHEZLVKHXVJBDS-UHFFFAOYSA-N 0 0 238.268 0.981 10 0 BCAERN C[C@@H](C(N)=S)N1CCCCS1(=O)=O ZINC000162526824 346526116 /nfs/dbraw/zinc/52/61/16/346526116.db2.gz YTXSIBYAYSHHES-LURJTMIESA-N 0 0 222.335 0.087 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@H](C)CO ZINC000035599177 179118826 /nfs/dbraw/zinc/11/88/26/179118826.db2.gz OLKANONONXOHTI-MRVPVSSYSA-N 0 0 208.261 0.688 10 0 BCAERN O=S(=O)(Nc1cnn2c1NCCC2)C1CC1 ZINC000669379951 537982546 /nfs/dbraw/zinc/98/25/46/537982546.db2.gz NGDDOGYZXCRCHD-UHFFFAOYSA-N 0 0 242.304 0.603 10 0 BCAERN Cc1cccc(N)c1S(=O)(=O)NC[C@@H](C)O ZINC000035599553 179120318 /nfs/dbraw/zinc/12/03/18/179120318.db2.gz BPVKYAGGFPHNDP-MRVPVSSYSA-N 0 0 244.316 0.236 10 0 BCAERN Cc1cccc(N)c1NC(=O)Cn1cncn1 ZINC000037273744 179121177 /nfs/dbraw/zinc/12/11/77/179121177.db2.gz XEABFDBPDJXIRS-UHFFFAOYSA-N 0 0 231.259 0.807 10 0 BCAERN Cc1ccc(F)c(NS(N)(=O)=O)c1 ZINC000163924234 346582680 /nfs/dbraw/zinc/58/26/80/346582680.db2.gz DLTDPHXHIPZSFJ-UHFFFAOYSA-N 0 0 204.226 0.750 10 0 BCAERN COCc1cccc(NS(N)(=O)=O)c1 ZINC000163924602 346582684 /nfs/dbraw/zinc/58/26/84/346582684.db2.gz BCPIWUOMTZFKQV-UHFFFAOYSA-N 0 0 216.262 0.448 10 0 BCAERN NS(=O)(=O)Nc1cc(F)cc(F)c1 ZINC000163923140 346582686 /nfs/dbraw/zinc/58/26/86/346582686.db2.gz KSQOMZWDNRUFCD-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN Cc1ccc(C)c(NS(N)(=O)=O)c1 ZINC000163921819 346582972 /nfs/dbraw/zinc/58/29/72/346582972.db2.gz KLEIVZUJLLDLCR-UHFFFAOYSA-N 0 0 200.263 0.919 10 0 BCAERN NS(=O)(=O)Nc1cccc(F)c1F ZINC000163931026 346583313 /nfs/dbraw/zinc/58/33/13/346583313.db2.gz RJLYXKKCAXBEMF-UHFFFAOYSA-N 0 0 208.189 0.580 10 0 BCAERN NS(=O)(=O)Nc1ccc2c(c1)CCO2 ZINC000163927852 346583336 /nfs/dbraw/zinc/58/33/36/346583336.db2.gz UHDGHSCSEFRCHJ-UHFFFAOYSA-N 0 0 214.246 0.237 10 0 BCAERN CC(C)NC(=S)N1CCS(=O)CC1 ZINC000164236207 346596451 /nfs/dbraw/zinc/59/64/51/346596451.db2.gz QBSWVFJTGTUFGN-UHFFFAOYSA-N 0 0 220.363 0.334 10 0 BCAERN CCCNC(=S)N[C@@H]1CCCNC1=O ZINC000164294111 346599074 /nfs/dbraw/zinc/59/90/74/346599074.db2.gz WQZKYJBSMBVYQA-SSDOTTSWSA-N 0 0 215.322 0.139 10 0 BCAERN CC(C)Oc1ccc(CO)cc1S(N)(=O)=O ZINC000669380103 537984678 /nfs/dbraw/zinc/98/46/78/537984678.db2.gz JFUJETFXKXDZIJ-UHFFFAOYSA-N 0 0 245.300 0.614 10 0 BCAERN CCNC(=S)N1CCN(C)[C@@H](C)C1 ZINC000164339308 346601787 /nfs/dbraw/zinc/60/17/87/346601787.db2.gz DWHLQOAYSPKYFP-QMMMGPOBSA-N 0 0 201.339 0.517 10 0 BCAERN CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@H]2CO)O1 ZINC000004543844 346604094 /nfs/dbraw/zinc/60/40/94/346604094.db2.gz FBIWGPWXTDOFQR-YIZRAAEISA-N 0 0 232.276 0.650 10 0 BCAERN CNC(=S)NC[C@@H]1CSCCS1 ZINC000164536869 346608179 /nfs/dbraw/zinc/60/81/79/346608179.db2.gz SFOIYCJMSJGPBB-ZCFIWIBFSA-N 0 0 222.404 0.929 10 0 BCAERN Cc1cccc(NC(=O)CNCC(N)=O)c1 ZINC000020056891 179127871 /nfs/dbraw/zinc/12/78/71/179127871.db2.gz PXPRLHSJJKJPCA-UHFFFAOYSA-N 0 0 221.260 0.008 10 0 BCAERN Cc1cccc(N)c1C(=O)N[C@@H](C)C(N)=O ZINC000035791682 179119546 /nfs/dbraw/zinc/11/95/46/179119546.db2.gz NCQHEULSUALUCD-ZETCQYMHSA-N 0 0 221.260 0.181 10 0 BCAERN Cc1cccc(N(N)S(C)(=O)=O)c1C ZINC000071519040 179119686 /nfs/dbraw/zinc/11/96/86/179119686.db2.gz BUOKCZUIPOGEJO-UHFFFAOYSA-N 0 0 214.290 0.943 10 0 BCAERN COCCC(=O)Nc1cnn2c1NCCC2 ZINC000669380120 537985013 /nfs/dbraw/zinc/98/50/13/537985013.db2.gz PFQBNOZELDOAEN-UHFFFAOYSA-N 0 0 224.264 0.674 10 0 BCAERN CCN(Cc1ccoc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000588052083 346626676 /nfs/dbraw/zinc/62/66/76/346626676.db2.gz GDYMDCLUKISVOU-JTQLQIEISA-N 0 0 236.271 0.764 10 0 BCAERN COCC1(CC(=O)N2CCO[C@H](CO)C2)CC1 ZINC000401353786 346636085 /nfs/dbraw/zinc/63/60/85/346636085.db2.gz YYPWXGCZURVEBY-JTQLQIEISA-N 0 0 243.303 0.023 10 0 BCAERN O=c1cccnn1Cc1ccc(Cl)nn1 ZINC000167420453 346708749 /nfs/dbraw/zinc/70/87/49/346708749.db2.gz VWBADOUHTILANS-UHFFFAOYSA-N 0 0 222.635 0.735 10 0 BCAERN Cc1cccc(NCCn2ccc(=O)[nH]c2=O)c1 ZINC000053526268 179146769 /nfs/dbraw/zinc/14/67/69/179146769.db2.gz HCKGXRZGKUVIAB-UHFFFAOYSA-N 0 0 245.282 0.957 10 0 BCAERN CC(=O)NCCN(C)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000308137278 346695350 /nfs/dbraw/zinc/69/53/50/346695350.db2.gz IZXCUOPVFFVYHV-JGPRNRPPSA-N 0 0 224.304 0.627 10 0 BCAERN CCC[C@@H](C(=O)OCC)N1CCOC[C@@H]1CO ZINC000168264644 346731938 /nfs/dbraw/zinc/73/19/38/346731938.db2.gz PUZNGTHZLKURBV-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN C[C@@H](O)c1noc([C@H](C)S(C)(=O)=O)n1 ZINC000168927975 346748569 /nfs/dbraw/zinc/74/85/69/346748569.db2.gz HLNMFKMOBRRDJJ-UHNVWZDZSA-N 0 0 220.250 0.229 10 0 BCAERN COC(=O)[C@H]1CO[C@@]2(C[C@@H](C)O[C@@H](C)C2)N1 ZINC000669380396 537986679 /nfs/dbraw/zinc/98/66/79/537986679.db2.gz LXILMLUATLTEOZ-PKIKSRDPSA-N 0 0 229.276 0.432 10 0 BCAERN CCOC(=O)[C@@H]1N[C@H]1C(=O)OCc1ccccc1 ZINC000038954619 347171718 /nfs/dbraw/zinc/17/17/18/347171718.db2.gz JMMQHPJUYYKPAK-GHMZBOCLSA-N 0 0 249.266 0.633 10 0 BCAERN C[C@H]([C@@H](O)C1=CCCC1)S(C)(=O)=O ZINC000167831163 347243479 /nfs/dbraw/zinc/24/34/79/347243479.db2.gz YENLOUVZUNKCKH-VXNVDRBHSA-N 0 0 204.291 0.891 10 0 BCAERN C[C@@H]1C(=O)NCCCN1C(=O)c1ccncc1 ZINC000188879674 347291044 /nfs/dbraw/zinc/29/10/44/347291044.db2.gz IJLDFYYGVOCPEN-SECBINFHSA-N 0 0 233.271 0.432 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188935069 347292212 /nfs/dbraw/zinc/29/22/12/347292212.db2.gz JXHGCECMBKUOGH-RKDXNWHRSA-N 0 0 228.292 0.006 10 0 BCAERN C[N@H+]([C@H]1CC[C@H]1C(=O)[O-])C1CCOCC1 ZINC000250416404 362804041 /nfs/dbraw/zinc/80/40/41/362804041.db2.gz ONZAHRNZODRESE-ZJUUUORDSA-N 0 0 213.277 0.960 10 0 BCAERN CCOC(=O)[C@@H](CC)N1CCOC[C@@H]1CO ZINC000159113436 347260332 /nfs/dbraw/zinc/26/03/32/347260332.db2.gz WCNPHTLHJGQNJQ-VHSXEESVSA-N 0 0 231.292 0.021 10 0 BCAERN O=C([O-])C[C@@H]1CCC[N@H+]1[C@@H]1CCC[C@H]1O ZINC000250664802 362815972 /nfs/dbraw/zinc/81/59/72/362815972.db2.gz RNUPDXSVLVNGMO-IVZWLZJFSA-N 0 0 213.277 0.839 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)C2CC(C)C2)C1 ZINC000518804625 323142533 /nfs/dbraw/zinc/14/25/33/323142533.db2.gz UVTOHHRKBSVYFQ-TVUZUIDESA-N 0 0 227.304 0.641 10 0 BCAERN CC1(C)CC[C@@H](CN2CCO[C@H](CO)C2)O1 ZINC000166290232 136742386 /nfs/dbraw/zinc/74/23/86/136742386.db2.gz NYGGEKYNTKLBSM-QWRGUYRKSA-N 0 0 229.320 0.637 10 0 BCAERN C[C@H]([C@@H](O)c1ccc[nH]1)S(C)(=O)=O ZINC000167832270 347312604 /nfs/dbraw/zinc/31/26/04/347312604.db2.gz HZRVGZWTGVRFHP-HTRCEHHLSA-N 0 0 203.263 0.481 10 0 BCAERN Cc1nccc(C(=O)NCC2CC(O)C2)n1 ZINC000396522979 362822756 /nfs/dbraw/zinc/82/27/56/362822756.db2.gz NUOUXSDNRPYPAQ-UHFFFAOYSA-N 0 0 221.260 0.286 10 0 BCAERN CCCCOC[C@H](O)CSc1nnnn1C ZINC000193254922 347394103 /nfs/dbraw/zinc/39/41/03/347394103.db2.gz MNVBBKRXTYBZJV-QMMMGPOBSA-N 0 0 246.336 0.480 10 0 BCAERN O=C1CCCC[C@@H]1N1CCOC[C@@H]1CO ZINC000159120937 347401403 /nfs/dbraw/zinc/40/14/03/347401403.db2.gz UMRXTBAFULHRKX-UWVGGRQHSA-N 0 0 213.277 0.191 10 0 BCAERN C[C@@H](CN1CC[N@@H+]2CCC[C@H]2C1)C(=O)[O-] ZINC000251051043 362835097 /nfs/dbraw/zinc/83/50/97/362835097.db2.gz AKXPNBNNCPJMNX-UWVGGRQHSA-N 0 0 212.293 0.487 10 0 BCAERN O=C(N[C@@H]1C[C@@H](O)C12CCOCC2)C1CC1 ZINC000675055271 537989873 /nfs/dbraw/zinc/98/98/73/537989873.db2.gz OYSLMSYQZRFBCM-NXEZZACHSA-N 0 0 225.288 0.443 10 0 BCAERN CSCC[NH2+]Cc1ocnc1C(=O)[O-] ZINC000616568203 347444576 /nfs/dbraw/zinc/44/45/76/347444576.db2.gz GBAFHBZBKOJPOQ-UHFFFAOYSA-N 0 0 216.262 0.825 10 0 BCAERN Cc1cccc2nc(C(=O)N[C@@H](C)CO)cn21 ZINC000035203929 179228032 /nfs/dbraw/zinc/22/80/32/179228032.db2.gz JNBBOTIVOTXEPU-QMMMGPOBSA-N 0 0 233.271 0.753 10 0 BCAERN Cc1nc(Cn2cnnc2CO)cs1 ZINC000149707154 347459397 /nfs/dbraw/zinc/45/93/97/347459397.db2.gz WZAPXAASZGSITE-UHFFFAOYSA-N 0 0 210.262 0.584 10 0 BCAERN Cc1csc(Cn2cnnc2CO)n1 ZINC000149708034 347459985 /nfs/dbraw/zinc/45/99/85/347459985.db2.gz JICKZPGNXXHHDE-UHFFFAOYSA-N 0 0 210.262 0.584 10 0 BCAERN Cc1ccccc1C(=O)N(CCO)CCO ZINC000040418108 179246027 /nfs/dbraw/zinc/24/60/27/179246027.db2.gz QBZYFLQGXQMSDY-UHFFFAOYSA-N 0 0 223.272 0.422 10 0 BCAERN Cc1cc(C)cc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616973407 347544115 /nfs/dbraw/zinc/54/41/15/347544115.db2.gz XADIFANZVXNOTB-LLVKDONJSA-N 0 0 232.283 0.922 10 0 BCAERN C[C@@H](C(=O)N[C@@H]1CCNC1=O)c1ccccc1 ZINC000616959418 347532101 /nfs/dbraw/zinc/53/21/01/347532101.db2.gz RDWLHUMUZTYKAA-MWLCHTKSSA-N 0 0 232.283 0.795 10 0 BCAERN CC(C)C[C@@H](C)C(=O)N[C@@H]1CCNC1=O ZINC000616958703 347532697 /nfs/dbraw/zinc/53/26/97/347532697.db2.gz HCFFAQCHUGFMNL-RKDXNWHRSA-N 0 0 212.293 0.673 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1CCCCS1 ZINC000616960614 347535319 /nfs/dbraw/zinc/53/53/19/347535319.db2.gz IQEWDHWAZFWZIH-HTQZYQBOSA-N 0 0 228.317 0.277 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)C(C1CC1)C1CC1 ZINC000616960782 347535963 /nfs/dbraw/zinc/53/59/63/347535963.db2.gz MFUKNWQXLQBULV-SECBINFHSA-N 0 0 222.288 0.427 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N[C@H]1CCNC1=O ZINC000616961288 347536040 /nfs/dbraw/zinc/53/60/40/347536040.db2.gz URYOYNPDFVDOGK-HLTSFMKQSA-N 0 0 210.277 0.427 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccncc1Cl ZINC000616962456 347537312 /nfs/dbraw/zinc/53/73/12/347537312.db2.gz LXUYOVAOKVKPIR-MRVPVSSYSA-N 0 0 239.662 0.353 10 0 BCAERN CC1(C)C(C(=O)N[C@@H]2CCNC2=O)C1(C)C ZINC000616962849 347541628 /nfs/dbraw/zinc/54/16/28/347541628.db2.gz RZGDIFRZZTYDQS-SSDOTTSWSA-N 0 0 224.304 0.673 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)[C@H]1Cc2ccccc21 ZINC000616963724 347542241 /nfs/dbraw/zinc/54/22/41/347542241.db2.gz BHHYGUVEHRRNLU-WDEREUQCSA-N 0 0 230.267 0.331 10 0 BCAERN O=C(Cc1nccs1)[C@H]1CCS(=O)(=O)C1 ZINC000149872466 347542563 /nfs/dbraw/zinc/54/25/63/347542563.db2.gz QQNLVFQEGOXVIA-ZETCQYMHSA-N 0 0 245.325 0.689 10 0 BCAERN Cc1ccccc1CC(=O)N1CCO[C@@H](CO)C1 ZINC000168380992 179257794 /nfs/dbraw/zinc/25/77/94/179257794.db2.gz DNWSLUWPSOEDIZ-CYBMUJFWSA-N 0 0 249.310 0.757 10 0 BCAERN OC[C@H]1CCCCN1c1cc(F)ncn1 ZINC000150004761 347585929 /nfs/dbraw/zinc/58/59/29/347585929.db2.gz NKUPOODOXLDKIY-MRVPVSSYSA-N 0 0 211.240 0.967 10 0 BCAERN O=C(CC1CCCCC1)N[C@@H]1CCNC1=O ZINC000616970617 347549593 /nfs/dbraw/zinc/54/95/93/347549593.db2.gz CTDGOIYBMAPSLR-SNVBAGLBSA-N 0 0 224.304 0.962 10 0 BCAERN COc1ccccc1CC(=O)N[C@@H]1CCNC1=O ZINC000616971616 347550284 /nfs/dbraw/zinc/55/02/84/347550284.db2.gz STRLDAYTHYUVDE-SNVBAGLBSA-N 0 0 248.282 0.242 10 0 BCAERN O=C(Cc1ccccc1F)N[C@@H]1CCNC1=O ZINC000616972281 347551102 /nfs/dbraw/zinc/55/11/02/347551102.db2.gz DLNQWPMNQTXINS-SNVBAGLBSA-N 0 0 236.246 0.373 10 0 BCAERN O=C(Cc1cccs1)N[C@@H]1CCNC1=O ZINC000616972188 347551337 /nfs/dbraw/zinc/55/13/37/347551337.db2.gz BNYKXFZRVKODDJ-MRVPVSSYSA-N 0 0 224.285 0.295 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1ccc(F)cc1F ZINC000616972138 347551413 /nfs/dbraw/zinc/55/14/13/347551413.db2.gz AOZNLQWXXFGJIB-SECBINFHSA-N 0 0 240.209 0.583 10 0 BCAERN O=C(N[C@@H]1CCNC1=O)c1cccc(Cl)c1 ZINC000616972516 347551959 /nfs/dbraw/zinc/55/19/59/347551959.db2.gz HBAHXXITAZQDCF-SECBINFHSA-N 0 0 238.674 0.958 10 0 BCAERN CN(C)c1cccc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000616972584 347552075 /nfs/dbraw/zinc/55/20/75/347552075.db2.gz IYICYBIWFVCXAQ-LLVKDONJSA-N 0 0 247.298 0.371 10 0 BCAERN Cc1ccccc1CN1CC(=O)NC(=O)C1 ZINC000034404646 179271882 /nfs/dbraw/zinc/27/18/82/179271882.db2.gz SOKZGJJTZOVWSC-UHFFFAOYSA-N 0 0 218.256 0.453 10 0 BCAERN CCC[C@@H](C)NC(=O)NC[C@H]1CN(C)CCO1 ZINC000591404860 347656545 /nfs/dbraw/zinc/65/65/45/347656545.db2.gz SEWPIJACXAMLTP-MNOVXSKESA-N 0 0 243.351 0.805 10 0 BCAERN CC(=O)N(C)[Si](C)(C)N(C)C(C)=O ZINC000195767466 347667891 /nfs/dbraw/zinc/66/78/91/347667891.db2.gz XJSOFJATDVCLHI-UHFFFAOYSA-N 0 0 202.330 0.645 10 0 BCAERN CC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)(C)C ZINC000308535325 347821112 /nfs/dbraw/zinc/82/11/12/347821112.db2.gz LCRXKGCMYOIHJK-QMMMGPOBSA-N 0 0 203.282 0.800 10 0 BCAERN Cc1ccccc1NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000082538903 179301735 /nfs/dbraw/zinc/30/17/35/179301735.db2.gz JTWMUVILBATMSI-MRVPVSSYSA-N 0 0 222.244 0.736 10 0 BCAERN Cc1ccccc1NC(=O)[C@H](N)CC(N)=O ZINC000037481840 179302185 /nfs/dbraw/zinc/30/21/85/179302185.db2.gz QDAKYSJJCCSXRI-MRVPVSSYSA-N 0 0 221.260 0.136 10 0 BCAERN Cc1ccccc1NC(=O)C[NH2+]CCC(=O)[O-] ZINC000035386708 179298554 /nfs/dbraw/zinc/29/85/54/179298554.db2.gz VBGFGBHSECNHII-UHFFFAOYSA-N 0 0 236.271 0.998 10 0 BCAERN Cc1ccccc1N[C@H]1CC(=O)NC1=O ZINC000036853473 179307232 /nfs/dbraw/zinc/30/72/32/179307232.db2.gz WQOIPLZZCVGWPZ-VIFPVBQESA-N 0 0 204.229 0.822 10 0 BCAERN Cc1ccccc1[C@@H](C)NC(=O)[C@@H]1C[NH2+]CCN1 ZINC000062813118 179319306 /nfs/dbraw/zinc/31/93/06/179319306.db2.gz WKTWVLXPABDJHD-YPMHNXCESA-N 0 0 247.342 0.734 10 0 BCAERN CC[C@H](NC(=O)OC1CC1)C(=O)OC ZINC000669381730 537997337 /nfs/dbraw/zinc/99/73/37/537997337.db2.gz SXWJYHUCOHEHID-ZETCQYMHSA-N 0 0 201.222 0.827 10 0 BCAERN CC(C)(C)n1nnc(CSC[C@H](O)CO)n1 ZINC000594448254 348056280 /nfs/dbraw/zinc/05/62/80/348056280.db2.gz DAXGCXBMUNLFJM-SSDOTTSWSA-N 0 0 246.336 0.015 10 0 BCAERN CC[C@@H](NC(=O)OC1CC1)C(=O)OC ZINC000669381729 537997421 /nfs/dbraw/zinc/99/74/21/537997421.db2.gz SXWJYHUCOHEHID-SSDOTTSWSA-N 0 0 201.222 0.827 10 0 BCAERN CCC[C@@H](N[C@@H]1CCNC1=O)C(=O)OCC ZINC000594723682 348108094 /nfs/dbraw/zinc/10/80/94/348108094.db2.gz NCDNIIIGBOXZQV-RKDXNWHRSA-N 0 0 228.292 0.196 10 0 BCAERN Cc1ccccc1[C@]1(C)NCCNC1=O ZINC000051924659 179350458 /nfs/dbraw/zinc/35/04/58/179350458.db2.gz BVGJCEJRSYQTQJ-LBPRGKRZSA-N 0 0 204.273 0.930 10 0 BCAERN OC[C@@H](O)CSCCO[C@@H]1CC1(F)F ZINC000594890953 348124546 /nfs/dbraw/zinc/12/45/46/348124546.db2.gz RQILSUYYPPBEPH-RNFRBKRXSA-N 0 0 228.260 0.497 10 0 BCAERN COC(=O)CN[C@@H]1CC[C@H]2COCC[C@@H]2C1 ZINC000669381727 537997982 /nfs/dbraw/zinc/99/79/82/537997982.db2.gz SVXUOFJREJFQIU-OUAUKWLOSA-N 0 0 227.304 0.954 10 0 BCAERN Cc1cccnc1-c1noc([C@H](N)CO)n1 ZINC000043616155 179359114 /nfs/dbraw/zinc/35/91/14/179359114.db2.gz ODRYIKSQLXYCNL-SSDOTTSWSA-N 0 0 220.232 0.432 10 0 BCAERN COC(=O)[C@@H]1O[C@]1(C)C[C@@H]1CCOC1 ZINC000669382273 537999380 /nfs/dbraw/zinc/99/93/80/537999380.db2.gz DDZDVNKENSEHDO-OYNCUSHFSA-N 0 0 200.234 0.744 10 0 BCAERN Cc1cccnc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000281661137 179367088 /nfs/dbraw/zinc/36/70/88/179367088.db2.gz CADUDZMRFDVWNJ-ZJUUUORDSA-N 0 0 247.298 0.787 10 0 BCAERN CC[C@]1(C(=O)OC)O[C@@]12CCS(=O)(=O)[C@@H]2C ZINC000669382290 538000195 /nfs/dbraw/zinc/00/01/95/538000195.db2.gz DVKINOIBFNZQHG-SZEHBUNVSA-N 0 0 248.300 0.284 10 0 BCAERN CCOC(=O)[C@@H](C)N(C)C[C@@H](COC)OC ZINC000595375295 348232568 /nfs/dbraw/zinc/23/25/68/348232568.db2.gz RJTHSXRUQKNGRN-ZJUUUORDSA-N 0 0 233.308 0.531 10 0 BCAERN CC[C@]1(C(=O)OC)OC12CC(S(C)(=O)=O)C2 ZINC000669382420 538000945 /nfs/dbraw/zinc/00/09/45/538000945.db2.gz HKHWXLXPMBGFMR-YXGXMSFMSA-N 0 0 248.300 0.284 10 0 BCAERN CN(CC(N)=O)c1ccc(N)cc1Cl ZINC000037268698 348296514 /nfs/dbraw/zinc/29/65/14/348296514.db2.gz LGAORRDJQCRZPO-UHFFFAOYSA-N 0 0 213.668 0.844 10 0 BCAERN C[C@@H]1C[N@@H+]([C@H]2CC[C@@H]2C(=O)[O-])CCN1C ZINC000251630564 362892508 /nfs/dbraw/zinc/89/25/08/362892508.db2.gz FJSGGPQYSLACMQ-UTLUCORTSA-N 0 0 212.293 0.486 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 ZINC000046131118 187395063 /nfs/dbraw/zinc/39/50/63/187395063.db2.gz PNMMQGATNPFSEY-BDAKNGLRSA-N 0 0 212.293 0.625 10 0 BCAERN O=c1[nH]nc2c3c(nc(NCC4CC4)n12)CCC3 ZINC000057346349 187395285 /nfs/dbraw/zinc/39/52/85/187395285.db2.gz ISIYHDYYDDVPRJ-UHFFFAOYSA-N 0 0 245.286 0.728 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCOC[C@@H]2OCC ZINC000669382809 538002530 /nfs/dbraw/zinc/00/25/30/538002530.db2.gz MESIHBCZTUFNMA-QXEWZRGKSA-N 0 0 230.260 0.513 10 0 BCAERN CC[C@@H]1C[C@]2(CO1)O[C@]2(C)C(=O)OC ZINC000669382521 538002889 /nfs/dbraw/zinc/00/28/89/538002889.db2.gz BHCFIIIHTFCFIU-SZEHBUNVSA-N 0 0 200.234 0.886 10 0 BCAERN NS(=O)(=O)Cc1ccc2c(c1)CCOC2 ZINC000725246141 538005500 /nfs/dbraw/zinc/00/55/00/538005500.db2.gz KWZZORZOMLCKJZ-UHFFFAOYSA-N 0 0 227.285 0.548 10 0 BCAERN Cc1ccoc1C(=O)N1CCO[C@H](CO)C1 ZINC000088093237 179504751 /nfs/dbraw/zinc/50/47/51/179504751.db2.gz SDDNVJFWHNZBKR-VIFPVBQESA-N 0 0 225.244 0.421 10 0 BCAERN COC(=O)[C@H]1C(=O)O[C@H](OC)C1(C)C ZINC000584657999 490178606 /nfs/dbraw/zinc/17/86/06/490178606.db2.gz HWWDIMRPPWEHNC-XNCJUZBTSA-N 0 0 202.206 0.331 10 0 BCAERN CCO[C@@H]1COCC[C@@]12O[C@@H]2C(=O)OC ZINC000669383077 538006713 /nfs/dbraw/zinc/00/67/13/538006713.db2.gz MOBUPOLEUAKOCQ-NQMVMOMDSA-N 0 0 216.233 0.122 10 0 BCAERN Cc1cnc(=O)n(CC(=O)c2cccn2C)c1 ZINC000063050083 179570124 /nfs/dbraw/zinc/57/01/24/179570124.db2.gz MCOVLNLTKXRWHA-UHFFFAOYSA-N 0 0 231.255 0.773 10 0 BCAERN CCOC(=O)[C@@H]1O[C@@]12CO[C@H](C1CC1)C2 ZINC000669383442 538008323 /nfs/dbraw/zinc/00/83/23/538008323.db2.gz HVJBMRIKARDHNU-QXEWZRGKSA-N 0 0 212.245 0.886 10 0 BCAERN C[C@@](N)(C(N)=O)c1cc(F)ccc1F ZINC000037460056 348614649 /nfs/dbraw/zinc/61/46/49/348614649.db2.gz JVGNGUBOURNWKP-VIFPVBQESA-N 0 0 200.188 0.624 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12COC[C@H]2CC ZINC000669383555 538010172 /nfs/dbraw/zinc/01/01/72/538010172.db2.gz JEXGTKIKCKYEJV-WEDXCCLWSA-N 0 0 200.234 0.744 10 0 BCAERN CCC(C)(C)NC(=O)Cn1cnc(N)c1 ZINC000725247412 538011364 /nfs/dbraw/zinc/01/13/64/538011364.db2.gz UQAZEZBFPVOJHK-UHFFFAOYSA-N 0 0 210.281 0.770 10 0 BCAERN CCOC(=O)c1nn(C2COC2)cc1N ZINC000725247232 538011786 /nfs/dbraw/zinc/01/17/86/538011786.db2.gz CQTJKUPKMQKXQI-UHFFFAOYSA-N 0 0 211.221 0.213 10 0 BCAERN CC(C)CCNC(=O)Cn1cnc(N)c1 ZINC000725247399 538011859 /nfs/dbraw/zinc/01/18/59/538011859.db2.gz RNXUHEANLHTTSM-UHFFFAOYSA-N 0 0 210.281 0.628 10 0 BCAERN Cc1nnc([C@@H](C)Nc2nnnn2C)s1 ZINC000309034218 323197365 /nfs/dbraw/zinc/19/73/65/323197365.db2.gz HCGIQHUOCWGWRR-SCSAIBSYSA-N 0 0 225.281 0.543 10 0 BCAERN COCC(=O)N1CC[C@@]2(CO)CCC[C@H]12 ZINC000669384089 538012839 /nfs/dbraw/zinc/01/28/39/538012839.db2.gz NOEFSOSPUIXDFL-GXSJLCMTSA-N 0 0 213.277 0.396 10 0 BCAERN CC[C@@H]1COC[C@]12O[C@@]2(Cl)C(=O)OC ZINC000669384337 538015683 /nfs/dbraw/zinc/01/56/83/538015683.db2.gz TVYHXDKXTTYFQU-YEPSODPASA-N 0 0 220.652 0.920 10 0 BCAERN C[C@@H]1CN[C@H]2CCCC[C@H]2S1(=O)=O ZINC000251838943 362932599 /nfs/dbraw/zinc/93/25/99/362932599.db2.gz QGIYNTUHKVFSIQ-HRDYMLBCSA-N 0 0 203.307 0.704 10 0 BCAERN COCC(COC)n1cccc(N)c1=O ZINC000725248977 538018788 /nfs/dbraw/zinc/01/87/88/538018788.db2.gz DNMVVOOZOVHJTF-UHFFFAOYSA-N 0 0 212.249 0.264 10 0 BCAERN CCC[C@H](C(=O)OCC)n1cc(N)nn1 ZINC000725249667 538021422 /nfs/dbraw/zinc/02/14/22/538021422.db2.gz HRPNVVCBIUJHJQ-SSDOTTSWSA-N 0 0 212.253 0.765 10 0 BCAERN CSCCC(=O)NC1CC(CO)C1 ZINC000598531057 348989954 /nfs/dbraw/zinc/98/99/54/348989954.db2.gz OFPHHVPGEQTJOH-UHFFFAOYSA-N 0 0 203.307 0.627 10 0 BCAERN CCCNC(=O)[C@H](C)n1ncc(N)c1C ZINC000725249413 538019645 /nfs/dbraw/zinc/01/96/45/538019645.db2.gz ZIPVDAVZIDVOGE-QMMMGPOBSA-N 0 0 210.281 0.861 10 0 BCAERN CCn1ncc(N)c1C(=O)Nc1cn(C)nc1C ZINC000002537331 187410309 /nfs/dbraw/zinc/41/03/09/187410309.db2.gz COSXQWAYLAFQAF-UHFFFAOYSA-N 0 0 248.290 0.779 10 0 BCAERN CC(C)(C)[S@](=O)CCn1cc(N)ccc1=O ZINC000040966402 187428160 /nfs/dbraw/zinc/42/81/60/187428160.db2.gz GEJZVJQHZQVDQP-INIZCTEOSA-N 0 0 242.344 0.978 10 0 BCAERN C/C=C\C(=O)N[C@H](CC1CC[NH2+]CC1)C(=O)[O-] ZINC000616573766 349072816 /nfs/dbraw/zinc/07/28/16/349072816.db2.gz SXXCPVDHSDBQDO-MXQLGCADSA-N 0 0 240.303 0.522 10 0 BCAERN Cc1cnoc1C(=O)NCC1(C)COC1 ZINC000092175711 179751369 /nfs/dbraw/zinc/75/13/69/179751369.db2.gz VZMMPBSZOVFMIW-UHFFFAOYSA-N 0 0 210.233 0.749 10 0 BCAERN Nc1cnn(Cc2cncc(Cl)c2)n1 ZINC000725250323 538024917 /nfs/dbraw/zinc/02/49/17/538024917.db2.gz GYGOXGDUIKUDRC-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN COc1ccc(N)cc1C(=O)OCCC(N)=O ZINC000042290088 187430581 /nfs/dbraw/zinc/43/05/81/187430581.db2.gz SLJIYNNSKXBVML-UHFFFAOYSA-N 0 0 238.243 0.310 10 0 BCAERN Cn1cc(CCCn2ncc(N)n2)cn1 ZINC000725250483 538026626 /nfs/dbraw/zinc/02/66/26/538026626.db2.gz KNZFJQZUAOTJPA-UHFFFAOYSA-N 0 0 206.253 0.227 10 0 BCAERN Cc1cc(C)n(CCn2ncc(N)n2)n1 ZINC000725250387 538027149 /nfs/dbraw/zinc/02/71/49/538027149.db2.gz HWWWTZIACFVGTO-UHFFFAOYSA-N 0 0 206.253 0.374 10 0 BCAERN CC[C@@H](C)n1ccc(CS(N)(=O)=O)n1 ZINC000082876012 538027794 /nfs/dbraw/zinc/02/77/94/538027794.db2.gz CTBGIBQSWDEYTC-SSDOTTSWSA-N 0 0 217.294 0.643 10 0 BCAERN CS(=O)(=O)c1cnn([C@H]2CCC[C@@H](O)C2)c1 ZINC000725252314 538033148 /nfs/dbraw/zinc/03/31/48/538033148.db2.gz QOTKAVLYOOMAKH-DTWKUNHWSA-N 0 0 244.316 0.763 10 0 BCAERN CC(C)S(=O)(=O)CC(=O)N1CCOC[C@@H]1C ZINC000055298263 349288130 /nfs/dbraw/zinc/28/81/30/349288130.db2.gz MQRBCSDHZHHSMK-VIFPVBQESA-N 0 0 249.332 0.057 10 0 BCAERN CO[C@H]1CNc2ccccc2N1CCO ZINC000616583018 349302876 /nfs/dbraw/zinc/30/28/76/349302876.db2.gz BDCUGWRLTFNBNM-NSHDSACASA-N 0 0 208.261 0.883 10 0 BCAERN Nc1c(Cl)cnn1[C@@H]1CCS(=O)(=O)C1 ZINC000062962315 349294501 /nfs/dbraw/zinc/29/45/01/349294501.db2.gz RXLHNRNKHBCJOH-RXMQYKEDSA-N 0 0 235.696 0.478 10 0 BCAERN CCCNC(=O)NC[C@@H]1CN(C)CCO1 ZINC000074902123 535094289 /nfs/dbraw/zinc/09/42/89/535094289.db2.gz NMUNTJAUNGZYQY-SECBINFHSA-N 0 0 215.297 0.026 10 0 BCAERN Cc1[nH]nc(N)c1C(=O)NCc1ccncc1 ZINC000036939880 179835729 /nfs/dbraw/zinc/83/57/29/179835729.db2.gz QFJCUVFGSLKQHH-UHFFFAOYSA-N 0 0 231.259 0.625 10 0 BCAERN CC1(C)O[C@H]2[C@@H](O[C@@H]3C[C@H](Cl)C(=O)O[C@@H]32)O1 ZINC000257351639 349398146 /nfs/dbraw/zinc/39/81/46/349398146.db2.gz GGTZKAFRUBDNSK-OLZYGLLZSA-N 0 0 248.662 0.786 10 0 BCAERN CCc1sc(S(N)(=O)=O)cc1N ZINC000725254154 538042544 /nfs/dbraw/zinc/04/25/44/538042544.db2.gz ODBJKOKDEVSAQH-UHFFFAOYSA-N 0 0 206.292 0.540 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1C[C@H](C)CC[NH2+]1)C(=O)[O-] ZINC000161209898 349398872 /nfs/dbraw/zinc/39/88/72/349398872.db2.gz XRVOMWNZSKIPMB-KXUCPTDWSA-N 0 0 242.319 0.744 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCC[C@@H]1CO ZINC000055175587 187437243 /nfs/dbraw/zinc/43/72/43/187437243.db2.gz YLSDTAJNKAMESJ-SSDOTTSWSA-N 0 0 241.316 0.631 10 0 BCAERN Cc1nc(C)n(-c2c(N)c(C)nn2C)n1 ZINC000041062635 179921432 /nfs/dbraw/zinc/92/14/32/179921432.db2.gz IPWLYSPCWXHFNH-UHFFFAOYSA-N 0 0 206.253 0.508 10 0 BCAERN Cc1nc(C)n(-c2ccc(N)c(C(N)=O)c2)n1 ZINC000041634223 179921882 /nfs/dbraw/zinc/92/18/82/179921882.db2.gz BNYQOVROSGEEBM-UHFFFAOYSA-N 0 0 231.259 0.565 10 0 BCAERN COC(=O)[C@]1(C)O[C@@]12CCOC2(C)C ZINC000307080203 538045164 /nfs/dbraw/zinc/04/51/64/538045164.db2.gz IHNSJTGAZAGULL-VHSXEESVSA-N 0 0 200.234 0.886 10 0 BCAERN NS(=O)(=O)[C@H]1COc2ccccc2C1 ZINC000307189716 538045797 /nfs/dbraw/zinc/04/57/97/538045797.db2.gz YQKATAXZPPZTOY-MRVPVSSYSA-N 0 0 213.258 0.279 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000070577942 350024552 /nfs/dbraw/zinc/02/45/52/350024552.db2.gz JFLYLSAYJMKWBN-UWVGGRQHSA-N 0 0 242.319 0.827 10 0 BCAERN CO[C@H](C)C(=O)N[C@H](C)[C@@H]1CCCO1 ZINC000055280575 350074617 /nfs/dbraw/zinc/07/46/17/350074617.db2.gz HJGKWUUIGOVNIJ-HLTSFMKQSA-N 0 0 201.266 0.705 10 0 BCAERN Cc1nc(CN2C[C@@H](F)C[C@@H]2CO)no1 ZINC000372603681 179961367 /nfs/dbraw/zinc/96/13/67/179961367.db2.gz VYWMGYQRLCDCHU-JGVFFNPUSA-N 0 0 215.228 0.283 10 0 BCAERN Cc1nc(CN2C[C@H](F)C[C@@H]2CO)no1 ZINC000372603680 179963539 /nfs/dbraw/zinc/96/35/39/179963539.db2.gz VYWMGYQRLCDCHU-HTQZYQBOSA-N 0 0 215.228 0.283 10 0 BCAERN COC(=O)c1cn(C[C@@H](O)C(C)(C)C)nn1 ZINC000309135798 350080522 /nfs/dbraw/zinc/08/05/22/350080522.db2.gz MITUGNBOXZKAGV-MRVPVSSYSA-N 0 0 227.264 0.472 10 0 BCAERN Nc1cc(C(=O)NCC[C@H]2CCCO2)[nH]n1 ZINC000070647023 350039391 /nfs/dbraw/zinc/03/93/91/350039391.db2.gz HXIBWAZUZGCPGT-SSDOTTSWSA-N 0 0 224.264 0.291 10 0 BCAERN NS(=O)(=O)Cc1cn2cc(Cl)ccc2n1 ZINC000725254702 538048480 /nfs/dbraw/zinc/04/84/80/538048480.db2.gz SQFJONGOXSFDBW-UHFFFAOYSA-N 0 0 245.691 0.776 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2CO[C@@H](C)C2)CCOC1 ZINC000402212634 350065382 /nfs/dbraw/zinc/06/53/82/350065382.db2.gz KMMLJUBVWFWDCH-ATZCPNFKSA-N 0 0 229.276 0.086 10 0 BCAERN COCCc1c(N)n(C2CC2)nc1C(=O)OC ZINC000725254701 538048836 /nfs/dbraw/zinc/04/88/36/538048836.db2.gz SORGGZOUBIYTAH-UHFFFAOYSA-N 0 0 239.275 0.776 10 0 BCAERN Cc1nc(N)nc2c1ncc(=O)n2C(C)C ZINC000033359108 180000141 /nfs/dbraw/zinc/00/01/41/180000141.db2.gz FKSOOGIDLRANPS-UHFFFAOYSA-N 0 0 219.248 0.658 10 0 BCAERN Cc1nc2c(nccc2C(=O)N2CC[C@@H](O)C2)[nH]1 ZINC000333255283 180061368 /nfs/dbraw/zinc/06/13/68/180061368.db2.gz LBUZNACWFKQFNO-MRVPVSSYSA-N 0 0 246.270 0.473 10 0 BCAERN CCOC(=O)[C@@H]1c2cc(N)ccc2NC1=O ZINC000725255891 538054316 /nfs/dbraw/zinc/05/43/16/538054316.db2.gz PBDXHDNOAJRMNI-SECBINFHSA-N 0 0 220.228 0.868 10 0 BCAERN C[C@@H](O)[C@H]1CCN(S(=O)(=O)C(F)F)C1 ZINC000159423849 350136484 /nfs/dbraw/zinc/13/64/84/350136484.db2.gz IPABARIEOXFUHH-RITPCOANSA-N 0 0 229.248 0.242 10 0 BCAERN CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)n1nccc1C ZINC000725256141 538055513 /nfs/dbraw/zinc/05/55/13/538055513.db2.gz VQAVVSXLUBUETJ-RKDXNWHRSA-N 0 0 211.265 0.815 10 0 BCAERN Cc1ccc(OS(N)(=O)=O)c(C)c1 ZINC000219925920 350150021 /nfs/dbraw/zinc/15/00/21/350150021.db2.gz CMNTUONOEPZTCW-UHFFFAOYSA-N 0 0 201.247 0.886 10 0 BCAERN C[C@@H](c1ccc2[nH]c(=O)[nH]c2c1)S(N)(=O)=O ZINC000050350457 538055831 /nfs/dbraw/zinc/05/58/31/538055831.db2.gz QUKHCBQWKRDDPP-YFKPBYRVSA-N 0 0 241.272 0.206 10 0 BCAERN CC(C)N(CC(N)=O)c1ncnc(Cl)c1N ZINC000062363746 187440205 /nfs/dbraw/zinc/44/02/05/187440205.db2.gz VPHSDWMBSOMXIL-UHFFFAOYSA-N 0 0 243.698 0.412 10 0 BCAERN CCOC(=O)[C@H]1c2cc(N)ccc2N(C)C1=O ZINC000725256216 538057029 /nfs/dbraw/zinc/05/70/29/538057029.db2.gz XQAXBYMMOLKNDB-JTQLQIEISA-N 0 0 234.255 0.892 10 0 BCAERN C[C@@H](O)CN(C)c1cc(Cl)ncn1 ZINC000051841628 350158510 /nfs/dbraw/zinc/15/85/10/350158510.db2.gz FMOWZVXVDWAPIE-ZCFIWIBFSA-N 0 0 201.657 0.947 10 0 BCAERN Cc1nc2n(n1)CCC[C@H]2NC(=O)NC1CC1 ZINC000081163532 180110908 /nfs/dbraw/zinc/11/09/08/180110908.db2.gz OIAYRSZRJDZDGM-SECBINFHSA-N 0 0 235.291 0.883 10 0 BCAERN CNC(=O)CN(C)c1ccnc(Cl)n1 ZINC000051849492 350161198 /nfs/dbraw/zinc/16/11/98/350161198.db2.gz UNNSQYDENUUFQS-UHFFFAOYSA-N 0 0 214.656 0.312 10 0 BCAERN Cc1nc2ccccc2c(=O)n1C[C@H](O)CO ZINC000000000234 180101862 /nfs/dbraw/zinc/10/18/62/180101862.db2.gz NTGLQWGMESPVBV-VIFPVBQESA-N 0 0 234.255 0.058 10 0 in-man BCAERN CNC(=O)c1cccc(CC(N)=S)c1 ZINC000058241659 187439444 /nfs/dbraw/zinc/43/94/44/187439444.db2.gz MZYQTWXFNRUZBT-UHFFFAOYSA-N 0 0 208.286 0.875 10 0 BCAERN Cc1ncc(C(=O)N[C@@H](C)[C@H](C)O)s1 ZINC000307116752 180131961 /nfs/dbraw/zinc/13/19/61/180131961.db2.gz PAJFGIGJMPDNPY-WDSKDSINSA-N 0 0 214.290 0.951 10 0 BCAERN Cn1cncc1CCCN1CCO[C@@H](CO)C1 ZINC000314896854 350176140 /nfs/dbraw/zinc/17/61/40/350176140.db2.gz MXJYLRVUQHKKPF-GFCCVEGCSA-N 0 0 239.319 0.046 10 0 BCAERN Cc1nc2ncnn2c2ccoc(=O)c12 ZINC000072416012 180116260 /nfs/dbraw/zinc/11/62/60/180116260.db2.gz QDCKJEXIIBHWBU-UHFFFAOYSA-N 0 0 202.173 0.539 10 0 BCAERN Cc1nc(C(=O)N2CC(O)(C3CC3)C2)c[nH]1 ZINC000330044668 180124884 /nfs/dbraw/zinc/12/48/84/180124884.db2.gz DAEIYJUAAFBPLZ-UHFFFAOYSA-N 0 0 221.260 0.315 10 0 BCAERN Cc1ncc(CN[C@@H]2CC(=O)N(C)C2=O)s1 ZINC000040997877 180154115 /nfs/dbraw/zinc/15/41/15/180154115.db2.gz OGUJDZPWJHGMDV-MRVPVSSYSA-N 0 0 239.300 0.298 10 0 BCAERN Cc1ncc(CNCc2cn(C)nn2)s1 ZINC000054860869 180155261 /nfs/dbraw/zinc/15/52/61/180155261.db2.gz ZUSBTXLHLAHNPO-UHFFFAOYSA-N 0 0 223.305 0.870 10 0 BCAERN O=C([O-])C[N@H+]1CC[C@]2(CC[C@H](CO)C2)C1 ZINC000100281816 191062525 /nfs/dbraw/zinc/06/25/25/191062525.db2.gz RUGLEROSJAFULU-ONGXEEELSA-N 0 0 213.277 0.556 10 0 BCAERN Cc1ncc2c(N(C)C)ncc(C=O)n12 ZINC000089195493 180174964 /nfs/dbraw/zinc/17/49/64/180174964.db2.gz ROFJVBWDDUYILX-UHFFFAOYSA-N 0 0 204.233 0.916 10 0 BCAERN CNc1nc(-c2ccnn2C)cc(=O)[nH]1 ZINC000725257618 538067162 /nfs/dbraw/zinc/06/71/62/538067162.db2.gz SSJHWCOMKWZMOH-UHFFFAOYSA-N 0 0 205.221 0.624 10 0 BCAERN CC(C)n1nnc(N)c1-c1ccnn1C ZINC000725257596 538067335 /nfs/dbraw/zinc/06/73/35/538067335.db2.gz SJRQOAQVWKNCQV-UHFFFAOYSA-N 0 0 206.253 0.842 10 0 BCAERN Cc1ncc(C[S@@](C)=O)c(CO)c1O ZINC000031572091 180161491 /nfs/dbraw/zinc/16/14/91/180161491.db2.gz QAUCAMWJGUVXOE-AWEZNQCLSA-N 0 0 215.274 0.466 10 0 BCAERN Cc1ncc(N)cc1C(=O)N(C)C[C@@H](C)O ZINC000051817147 180164223 /nfs/dbraw/zinc/16/42/23/180164223.db2.gz NUIOTCORXUNWII-SSDOTTSWSA-N 0 0 223.276 0.425 10 0 BCAERN CC(=O)Nc1nnc(-c2ncc[nH]2)s1 ZINC000104836425 191066521 /nfs/dbraw/zinc/06/65/21/191066521.db2.gz RPAYRVCYKHACDT-UHFFFAOYSA-N 0 0 209.234 0.887 10 0 BCAERN C[C@H](c1ccc(F)cn1)S(N)(=O)=O ZINC000150328318 538068036 /nfs/dbraw/zinc/06/80/36/538068036.db2.gz XMWVQHWZRGHICB-RXMQYKEDSA-N 0 0 204.226 0.570 10 0 BCAERN Cc1ncc(O)c(SC[C@H](C)O)n1 ZINC000075601645 180170310 /nfs/dbraw/zinc/17/03/10/180170310.db2.gz RQPZFXDISJDXOI-YFKPBYRVSA-N 0 0 200.263 0.964 10 0 BCAERN Cc1nccc(NC[C@H]2C[NH2+]CCO2)n1 ZINC000227786341 180201195 /nfs/dbraw/zinc/20/11/95/180201195.db2.gz SRAOVFQHWQVVAF-SECBINFHSA-N 0 0 208.265 0.185 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000281684517 180213356 /nfs/dbraw/zinc/21/33/56/180213356.db2.gz DJOPFHHAEVQTJB-MWLCHTKSSA-N 0 0 247.298 0.787 10 0 BCAERN [NH3+]C[C@](O)(CC(=O)[O-])C1CCCCC1 ZINC000725259813 538080806 /nfs/dbraw/zinc/08/08/06/538080806.db2.gz JDZLIYRWNIRRSL-SNVBAGLBSA-N 0 0 201.266 0.731 10 0 BCAERN COC(=O)[C@@H]1CCc2nc(-n3cnnn3)ccc21 ZINC000222917233 350256126 /nfs/dbraw/zinc/25/61/26/350256126.db2.gz JMUUEJNZUBBMMU-MRVPVSSYSA-N 0 0 245.242 0.260 10 0 BCAERN O=C1CN([C@H]2CCCCCC2=O)CCN1 ZINC000037660937 350283489 /nfs/dbraw/zinc/28/34/89/350283489.db2.gz WUWFZPKEMXQUHS-VIFPVBQESA-N 0 0 210.277 0.320 10 0 BCAERN O=C1CN([C@@H]2CCCCCC2=O)CCN1 ZINC000037660938 350283539 /nfs/dbraw/zinc/28/35/39/350283539.db2.gz WUWFZPKEMXQUHS-SECBINFHSA-N 0 0 210.277 0.320 10 0 BCAERN C[C@@H]1CCC[C@H]([C@](O)(C[NH3+])CC(=O)[O-])C1 ZINC000725260425 538082140 /nfs/dbraw/zinc/08/21/40/538082140.db2.gz ROWBYLOGGGXTHS-WCABBAIRSA-N 0 0 215.293 0.977 10 0 BCAERN Cc1nccn1C[C@@H](C)c1noc(CN)n1 ZINC000073641069 180265649 /nfs/dbraw/zinc/26/56/49/180265649.db2.gz BFMCXIYGTXOQRX-SSDOTTSWSA-N 0 0 221.264 0.837 10 0 BCAERN Cc1nccn1C[C@H](C)c1noc(CN)n1 ZINC000073641073 180268273 /nfs/dbraw/zinc/26/82/73/180268273.db2.gz BFMCXIYGTXOQRX-ZETCQYMHSA-N 0 0 221.264 0.837 10 0 BCAERN Cc1n[nH]c(=S)n1C[C@H]1COCCO1 ZINC000038062720 350301257 /nfs/dbraw/zinc/30/12/57/350301257.db2.gz SGLGIOOSKVXVNY-ZETCQYMHSA-N 0 0 215.278 0.665 10 0 BCAERN CON(C)S(=O)(=O)c1cnc(Cl)s1 ZINC000038106002 350306300 /nfs/dbraw/zinc/30/63/00/350306300.db2.gz CKCQQDUBHLPMPI-UHFFFAOYSA-N 0 0 242.709 0.978 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)NCC1(C)COC1 ZINC000083521001 180333917 /nfs/dbraw/zinc/33/39/17/180333917.db2.gz XDGYLLVYQBRRBY-UHFFFAOYSA-N 0 0 237.303 0.803 10 0 BCAERN Cc1nn(C)c(N[C@H]2CC[N@H+](C)C2)c1C(=O)[O-] ZINC000104320299 180360155 /nfs/dbraw/zinc/36/01/55/180360155.db2.gz SMEQAFPOQFAPII-QMMMGPOBSA-N 0 0 238.291 0.543 10 0 BCAERN Cc1nn(C)c(Cl)c1C[NH2+][C@@H](C)C(=O)[O-] ZINC000035387001 180351214 /nfs/dbraw/zinc/35/12/14/180351214.db2.gz SYNOZLSMQGEMQE-LURJTMIESA-N 0 0 231.683 0.945 10 0 BCAERN Cc1nn(C)c(N(C)C[C@@H]2CCCO2)c1N ZINC000042463713 180351978 /nfs/dbraw/zinc/35/19/78/180351978.db2.gz WABRFRSNOGILPT-VIFPVBQESA-N 0 0 224.308 0.926 10 0 BCAERN Cc1nn(C)c(N2CCCC[C@H]2C(N)=O)c1N ZINC000042406134 180355385 /nfs/dbraw/zinc/35/53/85/180355385.db2.gz SMTRCNRYLWNMHN-QMMMGPOBSA-N 0 0 237.307 0.155 10 0 BCAERN Cc1nn(C)c(N2C[C@@H](C)O[C@@H](C)C2)c1N ZINC000036748911 180356529 /nfs/dbraw/zinc/35/65/29/180356529.db2.gz IRPPOETXFVOREC-OCAPTIKFSA-N 0 0 224.308 0.924 10 0 BCAERN Cc1nn(C)c(NCc2cc[nH]n2)c1N ZINC000041014468 180358591 /nfs/dbraw/zinc/35/85/91/180358591.db2.gz UXXCDUYRNMEGNW-UHFFFAOYSA-N 0 0 206.253 0.646 10 0 BCAERN CCOC(=O)c1c(O)cc(CC)[nH]c1=O ZINC000034300930 350465858 /nfs/dbraw/zinc/46/58/58/350465858.db2.gz PGNSACFZBNJZGY-UHFFFAOYSA-N 0 0 211.217 0.820 10 0 BCAERN Cc1nn(C)c2c1nc(C1CC1)[nH]c2=O ZINC000039613397 180361079 /nfs/dbraw/zinc/36/10/79/180361079.db2.gz UJUWPEPEBAQVND-UHFFFAOYSA-N 0 0 204.233 0.842 10 0 BCAERN O=C([C@@H]1CCCCO1)N1CC[C@H](CCO)C1 ZINC000162945511 350481166 /nfs/dbraw/zinc/48/11/66/350481166.db2.gz LVWVXQBWLOPFRZ-MNOVXSKESA-N 0 0 227.304 0.786 10 0 BCAERN Nc1cc(NC[C@@]2(O)CCOC2)sn1 ZINC000227212108 350488940 /nfs/dbraw/zinc/48/89/40/350488940.db2.gz IGCLWKORBCLCFE-QMMMGPOBSA-N 0 0 215.278 0.289 10 0 BCAERN Cc1nn([C@@H](C)C(=O)N(C)C)c(C)c1N ZINC000020420558 180391862 /nfs/dbraw/zinc/39/18/62/180391862.db2.gz HSPZUUDELQUGFK-QMMMGPOBSA-N 0 0 210.281 0.731 10 0 BCAERN Cc1nnc(C(=O)c2ccncc2)n1C ZINC000075870901 180399024 /nfs/dbraw/zinc/39/90/24/180399024.db2.gz FPKNKBAWVKYUDM-UHFFFAOYSA-N 0 0 202.217 0.750 10 0 BCAERN CC(C)(C)OC(=O)c1n[nH]nc1-c1cn[nH]n1 ZINC000725266290 538094823 /nfs/dbraw/zinc/09/48/23/538094823.db2.gz DPDVDZAAGVKOLV-UHFFFAOYSA-N 0 0 236.235 0.545 10 0 BCAERN C[C@@H]1CS(=O)(=O)[C@H](C)[C@@H](C2CC2)N1 ZINC000228652377 350551104 /nfs/dbraw/zinc/55/11/04/350551104.db2.gz FLUCGFSTPKPEGM-BHNWBGBOSA-N 0 0 203.307 0.560 10 0 BCAERN CCOC(=O)c1n[nH]nc1CCOCCOC ZINC000725266605 538095693 /nfs/dbraw/zinc/09/56/93/538095693.db2.gz UNSQJDPQLDNOLN-UHFFFAOYSA-N 0 0 243.263 0.187 10 0 BCAERN Cc1ccsc1C(=O)N1CCO[C@@H](CO)C1 ZINC000088093080 187453361 /nfs/dbraw/zinc/45/33/61/187453361.db2.gz SJVOOSARVNABSK-SECBINFHSA-N 0 0 241.312 0.890 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cccnn1 ZINC000616596857 350637508 /nfs/dbraw/zinc/63/75/08/350637508.db2.gz JETFHIGUAFWCOK-SECBINFHSA-N 0 0 222.248 0.319 10 0 BCAERN Cc1nnsc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000307260900 180455995 /nfs/dbraw/zinc/45/59/95/180455995.db2.gz UDSSTRWSLNUQCA-UJURSFKZSA-N 0 0 215.278 0.346 10 0 BCAERN Cc1no[n+]([O-])c1[S@@](=O)c1ccccc1 ZINC000026995377 180458449 /nfs/dbraw/zinc/45/84/49/180458449.db2.gz RZYZRKXLAGWRDM-OAHLLOKOSA-N 0 0 224.241 0.783 10 0 BCAERN COC[C@H](C)C(=O)N(C)Cc1cnn(C)c1 ZINC000103430078 187460006 /nfs/dbraw/zinc/46/00/06/187460006.db2.gz MRNCIYJCTSXVEW-VIFPVBQESA-N 0 0 225.292 0.661 10 0 BCAERN C[C@@H](O)[C@H]1CCN(c2nc(N)ns2)C1 ZINC000159488647 350633751 /nfs/dbraw/zinc/63/37/51/350633751.db2.gz LPPMAKAYPCBNOO-RITPCOANSA-N 0 0 214.294 0.327 10 0 BCAERN CC(C)(C)N1CCCOC[C@H]1S(C)(=O)=O ZINC000616596788 350637200 /nfs/dbraw/zinc/63/72/00/350637200.db2.gz HKCVGDPEKFOVPT-SECBINFHSA-N 0 0 235.349 0.878 10 0 BCAERN CC(C)(C)N1CCOCC[C@H]1S(N)(=O)=O ZINC000616597729 350653007 /nfs/dbraw/zinc/65/30/07/350653007.db2.gz JITHWUSCMXXNEY-MRVPVSSYSA-N 0 0 236.337 0.122 10 0 BCAERN CC1(C)CCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000112259402 350653238 /nfs/dbraw/zinc/65/32/38/350653238.db2.gz LYTBTBMEKOKZSK-VIFPVBQESA-N 0 0 224.304 0.771 10 0 BCAERN C[C@@H]1CCC[C@H](CNC(=O)[C@@H]2CNC(=O)C2)O1 ZINC000618577297 350659156 /nfs/dbraw/zinc/65/91/56/350659156.db2.gz SKDALDCKDDPTQH-KXUCPTDWSA-N 0 0 240.303 0.196 10 0 BCAERN OCCN1CCOCC[C@@H]1c1cccnn1 ZINC000616598245 350659205 /nfs/dbraw/zinc/65/92/05/350659205.db2.gz JAIXRLHHULWJMJ-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN CC(C)([NH3+])C(=O)N1CCC[C@@H]1CC(=O)[O-] ZINC000042164409 187460407 /nfs/dbraw/zinc/46/04/07/187460407.db2.gz HPACDXZTXUTBEH-SSDOTTSWSA-N 0 0 214.265 0.189 10 0 BCAERN Cn1nnnc1Sc1ncccc1C=O ZINC000236091990 350729538 /nfs/dbraw/zinc/72/95/38/350729538.db2.gz XQVUCEURSSTGCC-UHFFFAOYSA-N 0 0 221.245 0.569 10 0 BCAERN NC(=O)NC(=O)c1ccoc1Br ZINC000236220094 350732152 /nfs/dbraw/zinc/73/21/52/350732152.db2.gz CAQFPJORDOPKKJ-UHFFFAOYSA-N 0 0 233.021 0.851 10 0 BCAERN OCCN1CCCO[C@@H](c2cccnn2)C1 ZINC000616599290 350741633 /nfs/dbraw/zinc/74/16/33/350741633.db2.gz SLCOUUJKOHUVEH-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN NC(=O)N1CCO[C@H](Nc2ccccn2)C1 ZINC000616602421 350791667 /nfs/dbraw/zinc/79/16/67/350791667.db2.gz JWYYMEQHSWARKD-VIFPVBQESA-N 0 0 222.248 0.231 10 0 BCAERN COC(=O)N1CCC[C@H]1S(C)(=O)=O ZINC000616606712 350798492 /nfs/dbraw/zinc/79/84/92/350798492.db2.gz IPELXKFVJKLDOQ-ZCFIWIBFSA-N 0 0 207.251 0.219 10 0 BCAERN CCOC(=O)N1CCC[C@@H]1S(C)(=O)=O ZINC000616607877 350802004 /nfs/dbraw/zinc/80/20/04/350802004.db2.gz ZNAVVWHLTQCXBS-ZETCQYMHSA-N 0 0 221.278 0.609 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2c[nH]cn2)C1 ZINC000616610895 350806844 /nfs/dbraw/zinc/80/68/44/350806844.db2.gz GZENTMUBQBURCT-ZETCQYMHSA-N 0 0 215.278 0.159 10 0 BCAERN CS(=O)(=O)N1CC[C@H](c2cccc(N)n2)C1 ZINC000616611199 350810042 /nfs/dbraw/zinc/81/00/42/350810042.db2.gz ORMVDSACKBGZLW-QMMMGPOBSA-N 0 0 241.316 0.413 10 0 BCAERN C[N@@H+]1CCC[C@H]1Cn1cc(C(=O)[O-])cn1 ZINC000306678898 350833309 /nfs/dbraw/zinc/83/33/09/350833309.db2.gz ANQNPXITTBPGQR-VIFPVBQESA-N 0 0 209.249 0.676 10 0 BCAERN CC(C)(C)[C@H](O)CN1CCCNC1=O ZINC000306678546 350834224 /nfs/dbraw/zinc/83/42/24/350834224.db2.gz BNRKJLWSXPMQFW-MRVPVSSYSA-N 0 0 200.282 0.809 10 0 BCAERN CC(=O)c1cn(-c2cc(C)n(C)n2)nn1 ZINC000306690905 350845654 /nfs/dbraw/zinc/84/56/54/350845654.db2.gz PXRNRYPJJVZAMT-UHFFFAOYSA-N 0 0 205.221 0.512 10 0 BCAERN CNC(=S)NNc1nncc(N)c1Cl ZINC000306698204 350847114 /nfs/dbraw/zinc/84/71/14/350847114.db2.gz CZJUUKNOMLRGED-UHFFFAOYSA-N 0 0 232.700 0.133 10 0 BCAERN CN(C)S(=O)(=O)c1c(N)cccc1N ZINC000306700573 350849820 /nfs/dbraw/zinc/84/98/20/350849820.db2.gz FUYTWSWAFSQWQU-UHFFFAOYSA-N 0 0 215.278 0.101 10 0 BCAERN CO[C@@H]1COCC[C@@H]1N1CN=NC1=S ZINC000306707587 350854119 /nfs/dbraw/zinc/85/41/19/350854119.db2.gz NCDKUVHJTCREQG-NKWVEPMBSA-N 0 0 215.278 0.543 10 0 BCAERN CO[C@@H]1COCC[C@H]1N1CN=NC1=S ZINC000306707588 350854645 /nfs/dbraw/zinc/85/46/45/350854645.db2.gz NCDKUVHJTCREQG-RNFRBKRXSA-N 0 0 215.278 0.543 10 0 BCAERN C[C@@H]1CC[C@H]2NCCS(=O)(=O)[C@H]2C1 ZINC000251609458 350899487 /nfs/dbraw/zinc/89/94/87/350899487.db2.gz CYQOSIQJTYHDLT-HLTSFMKQSA-N 0 0 203.307 0.562 10 0 BCAERN OC[C@H]1C[C@H]1Nc1nnc(C(F)F)o1 ZINC000306732099 350901662 /nfs/dbraw/zinc/90/16/62/350901662.db2.gz GWHXWPCJSYMHHV-QWWZWVQMSA-N 0 0 205.164 0.800 10 0 BCAERN CC(C)(O)C(=O)N1CC[C@H](O)C1(C)C ZINC000306732280 350902597 /nfs/dbraw/zinc/90/25/97/350902597.db2.gz RPXBHZGSAXFJMN-ZETCQYMHSA-N 0 0 201.266 0.129 10 0 BCAERN Cn1ncc(C(=O)c2ccncc2F)n1 ZINC000306735902 350905728 /nfs/dbraw/zinc/90/57/28/350905728.db2.gz WRQMQFPTFPKJPS-UHFFFAOYSA-N 0 0 206.180 0.580 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](OC(F)(F)F)C1 ZINC000616618419 350909342 /nfs/dbraw/zinc/90/93/42/350909342.db2.gz YKWUPZAZLVTTNV-YFKPBYRVSA-N 0 0 248.226 0.191 10 0 BCAERN C[C@H](C(=O)[O-])[NH+]1C[C@@H](C)N(C)[C@H](C)C1 ZINC000253312920 350920681 /nfs/dbraw/zinc/92/06/81/350920681.db2.gz WKMBRGQNSFKQDU-IWSPIJDZSA-N 0 0 200.282 0.484 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2cnco2)C1 ZINC000616619353 350926954 /nfs/dbraw/zinc/92/69/54/350926954.db2.gz HGZJEKNYBQJXJO-MRVPVSSYSA-N 0 0 230.289 0.814 10 0 BCAERN CS(=O)(=O)N1CCC[C@H](c2ncccn2)C1 ZINC000616617591 350870256 /nfs/dbraw/zinc/87/02/56/350870256.db2.gz IUWBADHVLFRYSJ-VIFPVBQESA-N 0 0 241.316 0.616 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cnoc2)C1 ZINC000616617779 350875251 /nfs/dbraw/zinc/87/52/51/350875251.db2.gz KGKYDWJCUXCWFH-ZETCQYMHSA-N 0 0 231.277 0.058 10 0 BCAERN Cc1coc(NC[C@H](C)S(C)(=O)=O)n1 ZINC000306717866 350878191 /nfs/dbraw/zinc/87/81/91/350878191.db2.gz ICACIMRIOWMQRH-ZETCQYMHSA-N 0 0 218.278 0.828 10 0 BCAERN C[C@@H]1CC[C@H]1[N@H+](C)[C@]1(C(=O)[O-])CCOC1 ZINC000306720626 350879691 /nfs/dbraw/zinc/87/96/91/350879691.db2.gz CXLZVVRZOGDHDC-FXPVBKGRSA-N 0 0 213.277 0.960 10 0 BCAERN Nc1nnc(NC[C@H]2CCSC2)o1 ZINC000228635281 350885701 /nfs/dbraw/zinc/88/57/01/350885701.db2.gz OPQIXFVRVYBRRR-RXMQYKEDSA-N 0 0 200.267 0.817 10 0 BCAERN Cc1[nH+]cc(C(=O)[O-])n1Cc1cn[nH]c1 ZINC000306723724 350890186 /nfs/dbraw/zinc/89/01/86/350890186.db2.gz HLKFGULPNDULAQ-UHFFFAOYSA-N 0 0 206.205 0.661 10 0 BCAERN O[C@@H](CNc1ncns1)[C@@H]1CCOC1 ZINC000306723879 350890888 /nfs/dbraw/zinc/89/08/88/350890888.db2.gz HRUSZJZZQQZLOL-RQJHMYQMSA-N 0 0 215.278 0.347 10 0 BCAERN Cn1cc(-c2cc(Cl)n[nH]c2=O)nn1 ZINC000306724347 350892821 /nfs/dbraw/zinc/89/28/21/350892821.db2.gz IOBHHMGXLXMBJG-UHFFFAOYSA-N 0 0 211.612 0.219 10 0 BCAERN CCN(C)C(=O)c1sc(NC)nc1N ZINC000128927827 350897019 /nfs/dbraw/zinc/89/70/19/350897019.db2.gz VCAINBMJMYZMBR-UHFFFAOYSA-N 0 0 214.294 0.859 10 0 BCAERN C[C@H]1C[C@@H]1Nc1ncncc1C(N)=S ZINC000306725956 350897057 /nfs/dbraw/zinc/89/70/57/350897057.db2.gz LJIDWSANRVDDHD-FSPLSTOPSA-N 0 0 208.290 0.931 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ncco2)C1 ZINC000616621163 350979043 /nfs/dbraw/zinc/97/90/43/350979043.db2.gz KDYJOFZABNNXFQ-SSDOTTSWSA-N 0 0 231.277 0.058 10 0 BCAERN C[C@@H]1C[C@@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000052298319 350981362 /nfs/dbraw/zinc/98/13/62/350981362.db2.gz VWPTWXHLIUKVCT-VDTYLAMSSA-N 0 0 201.251 0.096 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000052298322 350981442 /nfs/dbraw/zinc/98/14/42/350981442.db2.gz VWPTWXHLIUKVCT-FSPLSTOPSA-N 0 0 201.251 0.096 10 0 BCAERN C[C@@H](O)c1cn(Cc2cncs2)nn1 ZINC000159754454 350995800 /nfs/dbraw/zinc/99/58/00/350995800.db2.gz FNLGVRFIJTYHOL-ZCFIWIBFSA-N 0 0 210.262 0.836 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](O)[C@@H]2C1 ZINC000159824876 351009629 /nfs/dbraw/zinc/00/96/29/351009629.db2.gz FHPIOAGYOCKQFE-RGOKHQFPSA-N 0 0 213.277 0.552 10 0 BCAERN Nc1ncc(Br)c(N2CC(O)C2)n1 ZINC000306765232 351001492 /nfs/dbraw/zinc/00/14/92/351001492.db2.gz ZSLQNSYGSPSQBE-UHFFFAOYSA-N 0 0 245.080 0.002 10 0 BCAERN Nc1ncc([C@@H](O)c2ccncn2)s1 ZINC000159828175 351009755 /nfs/dbraw/zinc/00/97/55/351009755.db2.gz QZEQFNNSUNKUTJ-ZETCQYMHSA-N 0 0 208.246 0.597 10 0 BCAERN Nc1ncc([C@@H](O)[C@H]2CCOC2)s1 ZINC000159817300 351006183 /nfs/dbraw/zinc/00/61/83/351006183.db2.gz NTBJKNVWRCXMCA-FSPLSTOPSA-N 0 0 200.263 0.795 10 0 BCAERN NC(=O)N1CCC(c2ccncn2)CC1 ZINC000616620748 350945118 /nfs/dbraw/zinc/94/51/18/350945118.db2.gz RQKQXDNIYFFDNJ-UHFFFAOYSA-N 0 0 206.249 0.735 10 0 BCAERN Cc1cnn(CC(=O)c2nncn2C)c1 ZINC000306780536 351021042 /nfs/dbraw/zinc/02/10/42/351021042.db2.gz IWPULQIQVBFGHT-UHFFFAOYSA-N 0 0 205.221 0.203 10 0 BCAERN C[C@@H]1C[C@H](C(=O)N2CCO[C@H](CO)C2)[C@@H](C)O1 ZINC000631938711 362996055 /nfs/dbraw/zinc/99/60/55/362996055.db2.gz KIMBBQCJAQEHHD-ZNSHCXBVSA-N 0 0 243.303 0.020 10 0 BCAERN CC(CO)(CO)Nc1cc(Cl)ncn1 ZINC000129285544 351026020 /nfs/dbraw/zinc/02/60/20/351026020.db2.gz XXEGJZJCNCOAJD-UHFFFAOYSA-N 0 0 217.656 0.285 10 0 BCAERN O=C1SCC[C@@H]1NC[C@H]1CCCO1 ZINC000306782479 351030538 /nfs/dbraw/zinc/03/05/38/351030538.db2.gz KEJKYRPPMLBZKJ-SFYZADRCSA-N 0 0 201.291 0.787 10 0 BCAERN C[C@H](CC(=O)[O-])[N@@H+]1CC[C@@H](O)C1(C)C ZINC000306784109 351035467 /nfs/dbraw/zinc/03/54/67/351035467.db2.gz LUDMLMUBPKQAAT-HTQZYQBOSA-N 0 0 201.266 0.695 10 0 BCAERN NC(=O)N1CCC[C@H](c2cccc(N)n2)C1 ZINC000616621508 351042636 /nfs/dbraw/zinc/04/26/36/351042636.db2.gz QLJRVRNADWMGIQ-QMMMGPOBSA-N 0 0 220.276 0.922 10 0 BCAERN N=NC(N)N1CCC=C(Br)C1 ZINC000404179389 351055224 /nfs/dbraw/zinc/05/52/24/351055224.db2.gz JHMVKNBODTZVSI-UHFFFAOYSA-N 0 0 219.086 0.369 10 0 BCAERN CC(C)[S@](=O)N1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000306808992 351062011 /nfs/dbraw/zinc/06/20/11/351062011.db2.gz QRKKJDRVJCZQIP-KSQLKPTDSA-N 0 0 217.334 0.761 10 0 BCAERN Nc1ncc([C@@H](O)[C@@H]2CCCO2)s1 ZINC000159865025 351014862 /nfs/dbraw/zinc/01/48/62/351014862.db2.gz HMGCZUHUGITSPV-FSPLSTOPSA-N 0 0 200.263 0.938 10 0 BCAERN C[C@@H]1OCC[C@]1(O)c1cnc(N)s1 ZINC000159864747 351015022 /nfs/dbraw/zinc/01/50/22/351015022.db2.gz CMELGPSCPNRZPL-YLWLKBPMSA-N 0 0 200.263 0.722 10 0 BCAERN C[C@H]1OCC[C@]1(O)c1cnc(N)s1 ZINC000159864602 351015068 /nfs/dbraw/zinc/01/50/68/351015068.db2.gz CMELGPSCPNRZPL-SVGQVSJJSA-N 0 0 200.263 0.722 10 0 BCAERN OCC1(C[C@H]2CSC[C@@H]2O)COC1 ZINC000306774323 351015202 /nfs/dbraw/zinc/01/52/02/351015202.db2.gz VLOZXDKVTOQECT-YUMQZZPRSA-N 0 0 204.291 0.109 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2ncc[nH]2)CC1 ZINC000616630446 351102846 /nfs/dbraw/zinc/10/28/46/351102846.db2.gz YMLREASJDSZBBI-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1c[nH]cn1 ZINC000616636389 351125778 /nfs/dbraw/zinc/12/57/78/351125778.db2.gz LNVOYLWFGWBPGN-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN COC(=O)N1CCCC[C@H](NC(C)=O)C1 ZINC000616630549 351103367 /nfs/dbraw/zinc/10/33/67/351103367.db2.gz YHFHREVANHRVBI-VIFPVBQESA-N 0 0 214.265 0.743 10 0 BCAERN CC(C)(C)N1CCC[C@@H]1S(N)(=O)=O ZINC000616630783 351103667 /nfs/dbraw/zinc/10/36/67/351103667.db2.gz BKQWPVZWHYVDBQ-ZETCQYMHSA-N 0 0 206.311 0.495 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H](c2cn[nH]n2)C1 ZINC000616630760 351103793 /nfs/dbraw/zinc/10/37/93/351103793.db2.gz QRTBUAHIBYVMOS-MRVPVSSYSA-N 0 0 244.320 0.334 10 0 BCAERN NS(=O)(=O)N1CCC[C@H](c2cocn2)CC1 ZINC000616631330 351105422 /nfs/dbraw/zinc/10/54/22/351105422.db2.gz XWXUQQZZAZNSFH-QMMMGPOBSA-N 0 0 245.304 0.448 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1conn1 ZINC000616631651 351106395 /nfs/dbraw/zinc/10/63/95/351106395.db2.gz CPSAGMSALXEQPF-SSDOTTSWSA-N 0 0 217.250 0.166 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2c[nH]cn2)CC1 ZINC000616627133 351108048 /nfs/dbraw/zinc/10/80/48/351108048.db2.gz FDWKBQBIZBVKSH-MRVPVSSYSA-N 0 0 244.320 0.183 10 0 BCAERN COC(=O)N1CCN[C@H](c2cccnc2N)C1 ZINC000616631716 351109252 /nfs/dbraw/zinc/10/92/52/351109252.db2.gz FUBMJSUULLCURP-VIFPVBQESA-N 0 0 236.275 0.377 10 0 BCAERN c1ccc(C[N@@H+]2CCN[C@H](c3nnn[n-]3)C2)cc1 ZINC000616632618 351112048 /nfs/dbraw/zinc/11/20/48/351112048.db2.gz SHYYTAPMIKOYFH-NSHDSACASA-N 0 0 244.302 0.346 10 0 BCAERN COC(=O)N1CCN[C@H](c2cnoc2)C1 ZINC000616632624 351112966 /nfs/dbraw/zinc/11/29/66/351112966.db2.gz SSIXABIUTPBFGJ-QMMMGPOBSA-N 0 0 211.221 0.387 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cc[nH]n2)C1 ZINC000616633106 351114482 /nfs/dbraw/zinc/11/44/82/351114482.db2.gz IXLTYOFLOBGNBJ-SECBINFHSA-N 0 0 224.264 0.513 10 0 BCAERN COC(=O)N1CCN[C@@H](c2c[nH]cn2)C1 ZINC000616633250 351114693 /nfs/dbraw/zinc/11/46/93/351114693.db2.gz NMBRWYIUFBVCQI-MRVPVSSYSA-N 0 0 210.237 0.122 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1c1cccnc1N ZINC000616633175 351114763 /nfs/dbraw/zinc/11/47/63/351114763.db2.gz IRLRDEZXHVBXIS-SECBINFHSA-N 0 0 241.316 0.760 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ccnnc2)C1 ZINC000616633142 351114765 /nfs/dbraw/zinc/11/47/65/351114765.db2.gz LGCBFQHWVKWOMW-SNVBAGLBSA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2ncccn2)C1 ZINC000616633083 351114771 /nfs/dbraw/zinc/11/47/71/351114771.db2.gz HOJQMZLYGYPRJS-SECBINFHSA-N 0 0 236.275 0.579 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2cnno2)C1 ZINC000616633405 351115239 /nfs/dbraw/zinc/11/52/39/351115239.db2.gz VEZMFPLEPMZTIJ-SSDOTTSWSA-N 0 0 226.236 0.172 10 0 BCAERN COC(=O)N1CCN[C@@H](c2cnco2)C1 ZINC000616633400 351115250 /nfs/dbraw/zinc/11/52/50/351115250.db2.gz VDLCAQQWNSOOTA-SSDOTTSWSA-N 0 0 211.221 0.387 10 0 BCAERN Cc1s[n-]c(=O)c1[C@@H]1COCC[NH2+]1 ZINC000082383216 180566318 /nfs/dbraw/zinc/56/63/18/180566318.db2.gz OPJPPYVDSDTIML-LURJTMIESA-N 0 0 200.263 0.818 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1ccno1 ZINC000616635139 351118770 /nfs/dbraw/zinc/11/87/70/351118770.db2.gz BSTHCBVEBQVKNM-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN [NH3+]CCN1CC[NH2+]C[C@H]1c1ccccc1C(=O)[O-] ZINC000616635974 351120167 /nfs/dbraw/zinc/12/01/67/351120167.db2.gz OMXIJPSEBUKWFZ-LBPRGKRZSA-N 0 0 249.314 0.290 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cnco1 ZINC000616636162 351123764 /nfs/dbraw/zinc/12/37/64/351123764.db2.gz PVTJBKNSUWMVJO-ZETCQYMHSA-N 0 0 211.221 0.387 10 0 BCAERN COc1ccc(N)cc1N[S@](C)=O ZINC000306815324 351082956 /nfs/dbraw/zinc/08/29/56/351082956.db2.gz DGJINAARUACMLK-ZDUSSCGKSA-N 0 0 200.263 0.983 10 0 BCAERN CS(=O)(=O)[C@H]1CCCCCN1CCO ZINC000616622428 351086146 /nfs/dbraw/zinc/08/61/46/351086146.db2.gz CCJUKFREFRIOBA-VIFPVBQESA-N 0 0 221.322 0.225 10 0 BCAERN Cn1nc(Cl)c(=O)cc1NC1CC(O)C1 ZINC000306820379 351087043 /nfs/dbraw/zinc/08/70/43/351087043.db2.gz JCEOVOJSAVHZIF-UHFFFAOYSA-N 0 0 229.667 0.369 10 0 BCAERN COC(=O)N1CCCCC[C@H]1S(C)(=O)=O ZINC000616623061 351088192 /nfs/dbraw/zinc/08/81/92/351088192.db2.gz JTWAPTJKJSTOGL-MRVPVSSYSA-N 0 0 235.305 1.000 10 0 BCAERN C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1C1CSC1 ZINC000306819864 351088320 /nfs/dbraw/zinc/08/83/20/351088320.db2.gz LUHNBZKSMSTXET-XPUUQOCRSA-N 0 0 201.291 0.897 10 0 BCAERN COC(=O)[C@@H]1CCCCCN1C(N)=O ZINC000616623869 351090010 /nfs/dbraw/zinc/09/00/10/351090010.db2.gz NDYQOYCFCRRKFI-ZETCQYMHSA-N 0 0 200.238 0.483 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@H]1C(F)F ZINC000616624665 351092011 /nfs/dbraw/zinc/09/20/11/351092011.db2.gz VLWXNPUUVVXTTR-LURJTMIESA-N 0 0 228.264 0.700 10 0 BCAERN NC(=O)N1CCCCC[C@@H]1c1nc[nH]n1 ZINC000616625141 351093165 /nfs/dbraw/zinc/09/31/65/351093165.db2.gz WFDKGGYFDYZHFP-SSDOTTSWSA-N 0 0 209.253 0.801 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1cnoc1 ZINC000616625583 351093760 /nfs/dbraw/zinc/09/37/60/351093760.db2.gz SAPUVCWLFQNLKN-SECBINFHSA-N 0 0 245.304 0.795 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1c[nH]cn1 ZINC000616625543 351093951 /nfs/dbraw/zinc/09/39/51/351093951.db2.gz QGODXNBBWGLFMR-SECBINFHSA-N 0 0 244.320 0.530 10 0 BCAERN NS(=O)(=O)N1CCCCC[C@@H]1c1ncco1 ZINC000616625687 351094920 /nfs/dbraw/zinc/09/49/20/351094920.db2.gz VNFUKMRXVOWDLN-MRVPVSSYSA-N 0 0 245.304 0.795 10 0 BCAERN NC(=O)N1CCCC[C@@H](n2cccn2)C1 ZINC000616627442 351095407 /nfs/dbraw/zinc/09/54/07/351095407.db2.gz DVUKITIDYSMCDM-SECBINFHSA-N 0 0 208.265 0.989 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2nnc[nH]2)CC1 ZINC000616627829 351096868 /nfs/dbraw/zinc/09/68/68/351096868.db2.gz IQOFDEVWPPGBIB-MRVPVSSYSA-N 0 0 244.320 0.334 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1ncccn1 ZINC000616636413 351125422 /nfs/dbraw/zinc/12/54/22/351125422.db2.gz MSDPLMORHYXMRG-MRVPVSSYSA-N 0 0 222.248 0.189 10 0 BCAERN NS(=O)(=O)N1CCCC[C@@H](c2ccno2)C1 ZINC000616628188 351097873 /nfs/dbraw/zinc/09/78/73/351097873.db2.gz CDTAGHYBLVPSIN-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN NS(=O)(=O)N1CCC[C@@H](c2cnoc2)CC1 ZINC000616629127 351100003 /nfs/dbraw/zinc/10/00/03/351100003.db2.gz QLZTXCPZADTZOL-MRVPVSSYSA-N 0 0 245.304 0.448 10 0 BCAERN COC(=O)N1CCOC[C@@H]1c1ccnnc1 ZINC000616639830 351145153 /nfs/dbraw/zinc/14/51/53/351145153.db2.gz OQLKCCXYUPOSCB-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN OCCN1CCOC[C@@H]1c1ccncc1 ZINC000616640262 351145430 /nfs/dbraw/zinc/14/54/30/351145430.db2.gz VFXXKKXEDBNRFN-LLVKDONJSA-N 0 0 208.261 0.447 10 0 BCAERN NC(=O)N1CCOC[C@@H]1OC(F)(F)F ZINC000616641566 351149479 /nfs/dbraw/zinc/14/94/79/351149479.db2.gz MQIZKFFIEBGQQC-BYPYZUCNSA-N 0 0 214.143 0.260 10 0 BCAERN CC(=O)N1CCOC[C@H]1c1cncnc1 ZINC000616642614 351153975 /nfs/dbraw/zinc/15/39/75/351153975.db2.gz QVGATTQSEVVEOI-JTQLQIEISA-N 0 0 207.233 0.396 10 0 BCAERN CS(=O)(=O)N1CCOC[C@H]1c1ccccn1 ZINC000616642781 351154448 /nfs/dbraw/zinc/15/44/48/351154448.db2.gz WMABZYIEEQDPFG-JTQLQIEISA-N 0 0 242.300 0.415 10 0 BCAERN O=c1[nH]c(CNc2nncs2)cs1 ZINC000231708950 351155013 /nfs/dbraw/zinc/15/50/13/351155013.db2.gz UGSAXYBTZZPGCW-UHFFFAOYSA-N 0 0 214.275 0.900 10 0 BCAERN COC(=O)N1CCO[C@H](c2ccncn2)C1 ZINC000616643165 351155109 /nfs/dbraw/zinc/15/51/09/351155109.db2.gz DBDIBNWODLCKJA-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN OCCN1CCOCC[C@@H]1c1ccon1 ZINC000616655278 351192690 /nfs/dbraw/zinc/19/26/90/351192690.db2.gz BFEQQNQVKXXYMF-SNVBAGLBSA-N 0 0 212.249 0.430 10 0 BCAERN COC(=O)N1CCO[C@H](c2cncnc2)C1 ZINC000616643432 351156641 /nfs/dbraw/zinc/15/66/41/351156641.db2.gz MLRYNGBYVIJUJS-VIFPVBQESA-N 0 0 223.232 0.616 10 0 BCAERN CNC(=S)N[C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000306844830 351158027 /nfs/dbraw/zinc/15/80/27/351158027.db2.gz HTYNFAANIVLMNT-PRJMDXOYSA-N 0 0 200.307 0.648 10 0 BCAERN CS(=O)(=O)N1CCCO[C@@H](C(F)F)C1 ZINC000616655357 351192830 /nfs/dbraw/zinc/19/28/30/351192830.db2.gz XUAYTBTVZHHNTJ-ZCFIWIBFSA-N 0 0 229.248 0.302 10 0 BCAERN C[C@@H]1C(=O)N(CC(N)=S)[C@@H](C)[C@H]1C ZINC000306850077 351159238 /nfs/dbraw/zinc/15/92/38/351159238.db2.gz OEHRYSBTNBWYIJ-ACZMJKKPSA-N 0 0 200.307 0.775 10 0 BCAERN C[C@H]1CSC[C@@H]1n1c(=O)[nH][nH]c1=S ZINC000306850256 351160002 /nfs/dbraw/zinc/16/00/02/351160002.db2.gz ONMAQLDCWNJMNN-WHFBIAKZSA-N 0 0 217.319 0.784 10 0 BCAERN CC(C)(C)[N@@H+]1CCOCC[C@@H]1c1nnn[n-]1 ZINC000616655501 351192966 /nfs/dbraw/zinc/19/29/66/351192966.db2.gz FGMDZSXHMYQVJJ-MRVPVSSYSA-N 0 0 225.296 0.762 10 0 BCAERN OCCN1CCO[C@@H](OC(F)(F)F)C1 ZINC000616644515 351161502 /nfs/dbraw/zinc/16/15/02/351161502.db2.gz DLURZOYAOBTLJF-LURJTMIESA-N 0 0 215.171 0.173 10 0 BCAERN O=c1[nH]c(CN2CN=NC2=S)cs1 ZINC000231710691 351163571 /nfs/dbraw/zinc/16/35/71/351163571.db2.gz KTHVCGWGOFLKDX-UHFFFAOYSA-N 0 0 214.275 0.365 10 0 BCAERN NC(=O)[C@@H]1COCCCN1Cc1ccccc1 ZINC000616647011 351164222 /nfs/dbraw/zinc/16/42/22/351164222.db2.gz IBAVGVMSQRDSMX-LBPRGKRZSA-N 0 0 234.299 0.763 10 0 BCAERN CC(C)(C)N1CCO[C@@H](c2nc[nH]n2)C1 ZINC000616646135 351170501 /nfs/dbraw/zinc/17/05/01/351170501.db2.gz XUGQXWSDWACMGS-MRVPVSSYSA-N 0 0 210.281 0.977 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ncccn2)C1 ZINC000616646869 351171947 /nfs/dbraw/zinc/17/19/47/351171947.db2.gz NZGVKQJCSFYFNX-SECBINFHSA-N 0 0 207.233 0.396 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1cc[nH]n1 ZINC000616646758 351172640 /nfs/dbraw/zinc/17/26/40/351172640.db2.gz ARPYWAOQEGDAFX-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1cn[nH]c1 ZINC000616650105 351173327 /nfs/dbraw/zinc/17/33/27/351173327.db2.gz XJBXCOWFVRWBFJ-VIFPVBQESA-N 0 0 225.248 0.940 10 0 BCAERN CS(=O)(=O)N1CCCOC[C@@H]1c1cocn1 ZINC000616647761 351174781 /nfs/dbraw/zinc/17/47/81/351174781.db2.gz IUUZVKKZJRNKQR-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN OCCN1CCO[C@H](c2ccc(CO)cc2)C1 ZINC000616648070 351175457 /nfs/dbraw/zinc/17/54/57/351175457.db2.gz NPXDOKGPUGSTRE-ZDUSSCGKSA-N 0 0 237.299 0.545 10 0 BCAERN CC(=O)N1CCO[C@H](c2ccccc2C(N)=O)C1 ZINC000616648602 351176698 /nfs/dbraw/zinc/17/66/98/351176698.db2.gz OYIRNOBYYFHAEM-LBPRGKRZSA-N 0 0 248.282 0.705 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1cn[nH]n1 ZINC000616648565 351176745 /nfs/dbraw/zinc/17/67/45/351176745.db2.gz PJUDTVPHHUVXMG-SECBINFHSA-N 0 0 210.237 0.115 10 0 BCAERN NC(=O)N1CCCOC[C@@H]1c1cocn1 ZINC000616648514 351176762 /nfs/dbraw/zinc/17/67/62/351176762.db2.gz OOJYJSGYWMJVTF-MRVPVSSYSA-N 0 0 211.221 0.517 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1c1conn1 ZINC000616649074 351177814 /nfs/dbraw/zinc/17/78/14/351177814.db2.gz KGVFQPIDILXTTO-VIFPVBQESA-N 0 0 241.247 0.990 10 0 BCAERN COC(=O)N1CCCOC[C@H]1c1conn1 ZINC000616649596 351178453 /nfs/dbraw/zinc/17/84/53/351178453.db2.gz MUCOPTOVIKBHNH-QMMMGPOBSA-N 0 0 227.220 0.599 10 0 BCAERN CCN1CCCO[C@H](S(C)(=O)=O)C1 ZINC000616649404 351178683 /nfs/dbraw/zinc/17/86/83/351178683.db2.gz IFJARMIAJIPMIO-MRVPVSSYSA-N 0 0 207.295 0.099 10 0 BCAERN CCOC(=O)N1CCCOC[C@H]1C(C)=O ZINC000616649575 351179223 /nfs/dbraw/zinc/17/92/23/351179223.db2.gz LJDLCBVMAYNSEA-VIFPVBQESA-N 0 0 215.249 0.823 10 0 BCAERN CC(=O)N1CCCOC[C@H]1c1cnco1 ZINC000616649752 351180197 /nfs/dbraw/zinc/18/01/97/351180197.db2.gz XUZPWCWFZBUCQQ-VIFPVBQESA-N 0 0 210.233 0.985 10 0 BCAERN CC(=O)N1CCCO[C@H](c2ncc[nH]2)C1 ZINC000616651369 351181992 /nfs/dbraw/zinc/18/19/92/351181992.db2.gz RNLLSVHICJXKOT-VIFPVBQESA-N 0 0 209.249 0.720 10 0 BCAERN C[C@@H](N)c1ncc([C@@H](C)S(C)(=O)=O)o1 ZINC000167983636 351183893 /nfs/dbraw/zinc/18/38/93/351183893.db2.gz JCQYBWAYMRPOMI-PHDIDXHHSA-N 0 0 218.278 0.800 10 0 BCAERN CCOC(=O)N1CCCO[C@H](C(C)=O)C1 ZINC000616652578 351186550 /nfs/dbraw/zinc/18/65/50/351186550.db2.gz RXXYIXNNFFAFDQ-VIFPVBQESA-N 0 0 215.249 0.823 10 0 BCAERN CCOC(=O)N1CCCO[C@@H](c2cn[nH]n2)C1 ZINC000616653010 351187351 /nfs/dbraw/zinc/18/73/51/351187351.db2.gz RUZVJIQXYIOBPQ-SECBINFHSA-N 0 0 240.263 0.725 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cccc(N)n2)C1 ZINC000616652218 351190735 /nfs/dbraw/zinc/19/07/35/351190735.db2.gz ZHJNFELSOQPUKR-NSHDSACASA-N 0 0 235.287 0.974 10 0 BCAERN COC(=O)N1CCNC[C@H]1c1cn[nH]c1 ZINC000616636801 351128693 /nfs/dbraw/zinc/12/86/93/351128693.db2.gz ZICUNLFDMRAGNF-QMMMGPOBSA-N 0 0 210.237 0.122 10 0 BCAERN Nc1cccc([C@H]2CNCCN2C(=O)[O-])n1 ZINC000616637049 351131491 /nfs/dbraw/zinc/13/14/91/351131491.db2.gz PMPDMZLMMMNISM-MRVPVSSYSA-N 0 0 222.248 0.288 10 0 BCAERN CN1CCOC[C@@H]1c1cccc(C(N)=O)c1 ZINC000616637132 351132983 /nfs/dbraw/zinc/13/29/83/351132983.db2.gz LPQHFKWGJSMRBG-LLVKDONJSA-N 0 0 220.272 0.789 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ncco1 ZINC000616637607 351134901 /nfs/dbraw/zinc/13/49/01/351134901.db2.gz AVUUGVASEVDBSC-ZETCQYMHSA-N 0 0 212.205 0.814 10 0 BCAERN COC(=O)N1CCNC[C@@H]1c1cncnc1 ZINC000616637656 351135088 /nfs/dbraw/zinc/13/50/88/351135088.db2.gz XXPVTEHUSNKBRT-SECBINFHSA-N 0 0 222.248 0.189 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cn[nH]c1 ZINC000616637903 351136988 /nfs/dbraw/zinc/13/69/88/351136988.db2.gz RXJWHCQLRGMRHO-VIFPVBQESA-N 0 0 224.264 0.513 10 0 BCAERN CC(=O)N1CCCO[C@@H](n2ccnc2)C1 ZINC000616655025 351191653 /nfs/dbraw/zinc/19/16/53/351191653.db2.gz QVTZXHWXUFRWEW-SNVBAGLBSA-N 0 0 209.249 0.651 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1cn[nH]c1 ZINC000616638956 351142488 /nfs/dbraw/zinc/14/24/88/351142488.db2.gz IZGQYDSJCGWZAZ-QMMMGPOBSA-N 0 0 211.221 0.549 10 0 BCAERN O=S(=O)(c1ccccc1)N1CCNC[C@H]1F ZINC000616639293 351142889 /nfs/dbraw/zinc/14/28/89/351142889.db2.gz SFLSAAAIGAPJKG-JTQLQIEISA-N 0 0 244.291 0.576 10 0 BCAERN CC(=O)N1CCOC[C@@H]1c1cncnc1 ZINC000616639782 351143995 /nfs/dbraw/zinc/14/39/95/351143995.db2.gz QVGATTQSEVVEOI-SNVBAGLBSA-N 0 0 207.233 0.396 10 0 BCAERN CC(=O)N1CCNC[C@@H]1c1ccccc1C(N)=O ZINC000616639439 351144097 /nfs/dbraw/zinc/14/40/97/351144097.db2.gz NKTKDHXRTZKQRS-GFCCVEGCSA-N 0 0 247.298 0.278 10 0 BCAERN NC(=O)[C@@H]1CCN(C(N)=O)c2ccccc21 ZINC000616673419 351237343 /nfs/dbraw/zinc/23/73/43/351237343.db2.gz BEPMBAYOIBRYMU-MRVPVSSYSA-N 0 0 219.244 0.544 10 0 BCAERN NC(=O)[C@H]1CCN(C(N)=O)c2ccccc21 ZINC000616674230 351238805 /nfs/dbraw/zinc/23/88/05/351238805.db2.gz BEPMBAYOIBRYMU-QMMMGPOBSA-N 0 0 219.244 0.544 10 0 BCAERN NS(=O)(=O)N1CC[C@@H](CO)c2ccccc21 ZINC000616676926 351241683 /nfs/dbraw/zinc/24/16/83/351241683.db2.gz RPUXPKQHOSWBGE-QMMMGPOBSA-N 0 0 242.300 0.176 10 0 BCAERN COC(=O)N1CCO[C@@H](c2ccncn2)C1 ZINC000616675466 351243031 /nfs/dbraw/zinc/24/30/31/351243031.db2.gz DBDIBNWODLCKJA-SECBINFHSA-N 0 0 223.232 0.616 10 0 BCAERN COC(=O)N1CCO[C@@H](c2conn2)C1 ZINC000616675505 351243124 /nfs/dbraw/zinc/24/31/24/351243124.db2.gz DULHWQFLARLYFR-SSDOTTSWSA-N 0 0 213.193 0.209 10 0 BCAERN C[C@@H]1CC[C@@]2(C[NH2+]1)N[C@@H](C(=O)[O-])CS2 ZINC000306862193 351244480 /nfs/dbraw/zinc/24/44/80/351244480.db2.gz HACXGCLXWBCSML-ZXFLCMHBSA-N 0 0 216.306 0.244 10 0 BCAERN COC(=O)[C@@H]1CN(CCO)c2ccccc2N1 ZINC000616680401 351246865 /nfs/dbraw/zinc/24/68/65/351246865.db2.gz FPHHOCZPSSKLEJ-JTQLQIEISA-N 0 0 236.271 0.452 10 0 BCAERN C[C@@H]1C[C@@H](N2C(=O)CN[C@H]2C)CS1 ZINC000306865907 351251012 /nfs/dbraw/zinc/25/10/12/351251012.db2.gz NHNBHSIHHPSCEC-BWZBUEFSSA-N 0 0 200.307 0.658 10 0 BCAERN CN1C[C@H](S(N)(=O)=O)Nc2ccccc21 ZINC000616681929 351252159 /nfs/dbraw/zinc/25/21/59/351252159.db2.gz ANMZMZOASQMSKE-VIFPVBQESA-N 0 0 227.289 0.163 10 0 BCAERN NC(=O)N1c2ccccc2NC[C@H]1c1nc[nH]n1 ZINC000616682487 351252890 /nfs/dbraw/zinc/25/28/90/351252890.db2.gz GZMDTTWOIYHALD-VIFPVBQESA-N 0 0 244.258 0.857 10 0 BCAERN CCOC(=O)N1C[C@H](C(N)=O)Nc2ccccc21 ZINC000616682915 351253624 /nfs/dbraw/zinc/25/36/24/351253624.db2.gz BZSIOXDEASWLKJ-SECBINFHSA-N 0 0 249.270 0.929 10 0 BCAERN CC(C)(C)[N@@H+]1CCO[C@H](C(=O)[O-])CC1 ZINC000616684136 351255122 /nfs/dbraw/zinc/25/51/22/351255122.db2.gz DJBDZPKKVHVETC-QMMMGPOBSA-N 0 0 201.266 0.960 10 0 BCAERN C[C@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616684595 351255124 /nfs/dbraw/zinc/25/51/24/351255124.db2.gz MVWGVYZPZJBBIF-ZETCQYMHSA-N 0 0 227.289 0.511 10 0 BCAERN CC[C@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616685939 351255852 /nfs/dbraw/zinc/25/58/52/351255852.db2.gz WRFSXRFOJMBWLI-QMMMGPOBSA-N 0 0 241.316 0.901 10 0 BCAERN COC(=O)N1c2ccccc2NC[C@@H]1C(N)=O ZINC000616685989 351255887 /nfs/dbraw/zinc/25/58/87/351255887.db2.gz ZIAHELMJDAJZRR-SECBINFHSA-N 0 0 235.243 0.539 10 0 BCAERN CC(=O)N1C[C@H](CO)Nc2ccccc21 ZINC000616685731 351257776 /nfs/dbraw/zinc/25/77/76/351257776.db2.gz VDHUXIJKXVXBLX-SECBINFHSA-N 0 0 206.245 0.826 10 0 BCAERN CC[C@@H]1CNc2ccccc2N1S(N)(=O)=O ZINC000616685839 351258192 /nfs/dbraw/zinc/25/81/92/351258192.db2.gz WRFSXRFOJMBWLI-MRVPVSSYSA-N 0 0 241.316 0.901 10 0 BCAERN NS(=O)(=O)[C@H]1C[C@H]1c1cccs1 ZINC000402756732 363018084 /nfs/dbraw/zinc/01/80/84/363018084.db2.gz CNAOPCDEYXDVSI-FSPLSTOPSA-N 0 0 203.288 0.893 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ccon2)C1 ZINC000616654420 351195647 /nfs/dbraw/zinc/19/56/47/351195647.db2.gz BDUTZNBMIMJRLB-SNVBAGLBSA-N 0 0 210.233 0.985 10 0 BCAERN NC(=O)N1CCCO[C@@H](c2ccncc2)C1 ZINC000616654458 351195925 /nfs/dbraw/zinc/19/59/25/351195925.db2.gz CVOXMNASHVDATC-SNVBAGLBSA-N 0 0 221.260 0.924 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2ncco2)C1 ZINC000616654581 351196732 /nfs/dbraw/zinc/19/67/32/351196732.db2.gz IONXMENTXNOLBT-SECBINFHSA-N 0 0 210.233 0.985 10 0 BCAERN OCCN1CCOCC[C@@H]1c1ccno1 ZINC000616656626 351196836 /nfs/dbraw/zinc/19/68/36/351196836.db2.gz WGMCWQULBIYSJW-SECBINFHSA-N 0 0 212.249 0.430 10 0 BCAERN OCCN1CCOCC[C@H]1c1ncc[nH]1 ZINC000616656958 351197066 /nfs/dbraw/zinc/19/70/66/351197066.db2.gz QRKFUQVKJPWTMA-VIFPVBQESA-N 0 0 211.265 0.165 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cccnn1 ZINC000616657614 351198892 /nfs/dbraw/zinc/19/88/92/351198892.db2.gz FTDVFEJZMBSRBH-VIFPVBQESA-N 0 0 222.248 0.319 10 0 BCAERN CC(=O)N1CCOCC[C@H]1c1cccnn1 ZINC000616657860 351199545 /nfs/dbraw/zinc/19/95/45/351199545.db2.gz XWALMYZDECDJPZ-NSHDSACASA-N 0 0 221.260 0.787 10 0 BCAERN OCCN1CCOCC[C@@H]1c1ccnnc1 ZINC000616655628 351200968 /nfs/dbraw/zinc/20/09/68/351200968.db2.gz ISXLAEVSMIEHTR-LLVKDONJSA-N 0 0 223.276 0.232 10 0 BCAERN NC(=O)N1CCOCC[C@H]1c1cn[nH]c1 ZINC000616655808 351201606 /nfs/dbraw/zinc/20/16/06/351201606.db2.gz CXEWLVGATRPNRS-QMMMGPOBSA-N 0 0 210.237 0.252 10 0 BCAERN OCCN1CCOCC[C@H]1OC(F)(F)F ZINC000616656130 351201631 /nfs/dbraw/zinc/20/16/31/351201631.db2.gz KDOFVKMFMRFJCX-SSDOTTSWSA-N 0 0 229.198 0.564 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2ncco2)C1 ZINC000616660371 351203364 /nfs/dbraw/zinc/20/33/64/351203364.db2.gz HBNLZSAGKHTLOE-QMMMGPOBSA-N 0 0 226.232 0.857 10 0 BCAERN CCOC(=O)N1CCOC[C@H](CCO)C1 ZINC000616658958 351205276 /nfs/dbraw/zinc/20/52/76/351205276.db2.gz MEOUEKJOPBGJDM-SECBINFHSA-N 0 0 217.265 0.474 10 0 BCAERN CC(=O)N1CCOCC[C@@H]1c1cccc(N)n1 ZINC000616659145 351205943 /nfs/dbraw/zinc/20/59/43/351205943.db2.gz ZKAVMNZWKNSUSO-LLVKDONJSA-N 0 0 235.287 0.974 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1C(C)=O ZINC000616659325 351207204 /nfs/dbraw/zinc/20/72/04/351207204.db2.gz PQZYAWSGLMMQBN-MRVPVSSYSA-N 0 0 201.222 0.433 10 0 BCAERN CC(C)(C)OC(=O)N1CCOCC[C@H]1C(N)=O ZINC000616659479 351207262 /nfs/dbraw/zinc/20/72/62/351207262.db2.gz OCCUDZGMRWOALB-QMMMGPOBSA-N 0 0 244.291 0.498 10 0 BCAERN CCOC(=O)N1CCOC[C@H](c2ncc[nH]2)C1 ZINC000616659309 351207401 /nfs/dbraw/zinc/20/74/01/351207401.db2.gz PMFMSVQWIZUMHA-SECBINFHSA-N 0 0 239.275 0.982 10 0 BCAERN CC(C)(C)OC(=O)N1CCOCC[C@@H]1C(N)=O ZINC000616659702 351208235 /nfs/dbraw/zinc/20/82/35/351208235.db2.gz OCCUDZGMRWOALB-MRVPVSSYSA-N 0 0 244.291 0.498 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1nc[nH]n1 ZINC000616660218 351209925 /nfs/dbraw/zinc/20/99/25/351209925.db2.gz UGVNXXJAOWUAHS-SSDOTTSWSA-N 0 0 226.236 0.335 10 0 BCAERN Nc1nsc(N2CCSC[C@H]2CO)n1 ZINC000306860682 351211679 /nfs/dbraw/zinc/21/16/79/351211679.db2.gz DXGCEBIDLLPZFN-RXMQYKEDSA-N 0 0 232.334 0.034 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@H](O)CC1 ZINC000616662970 351214766 /nfs/dbraw/zinc/21/47/66/351214766.db2.gz GACYIHQLGDWMGM-QMMMGPOBSA-N 0 0 217.265 0.962 10 0 BCAERN COC(=O)N1CCO[C@@H](c2cnno2)CC1 ZINC000616663014 351214903 /nfs/dbraw/zinc/21/49/03/351214903.db2.gz OBAAHKYTDITHTL-SSDOTTSWSA-N 0 0 227.220 0.599 10 0 BCAERN CS(=O)(=O)N1CCOC[C@@H](C(F)F)C1 ZINC000616663331 351215152 /nfs/dbraw/zinc/21/51/52/351215152.db2.gz KSPAVPMIPHFBSK-LURJTMIESA-N 0 0 229.248 0.160 10 0 BCAERN NC(=O)N1CCOC[C@H](c2cocn2)C1 ZINC000616663798 351216562 /nfs/dbraw/zinc/21/65/62/351216562.db2.gz OOBYJQPITOAYKV-SSDOTTSWSA-N 0 0 211.221 0.169 10 0 BCAERN CC(=O)N1CCOC[C@@H](OC(F)(F)F)C1 ZINC000616663865 351216579 /nfs/dbraw/zinc/21/65/79/351216579.db2.gz NSEUBYMYIIGBCK-ZETCQYMHSA-N 0 0 227.182 0.770 10 0 BCAERN COC(=O)N1CCO[C@@H](n2cccn2)CC1 ZINC000616662327 351217536 /nfs/dbraw/zinc/21/75/36/351217536.db2.gz GUOFGMRDCKFVBL-SECBINFHSA-N 0 0 225.248 0.870 10 0 BCAERN COC(=O)N1CCO[C@H](N(C)C)CC1 ZINC000616662871 351218939 /nfs/dbraw/zinc/21/89/39/351218939.db2.gz CCRCPKBFEGONMU-QMMMGPOBSA-N 0 0 202.254 0.363 10 0 BCAERN CC(=O)N1CCOC[C@H](c2ncc[nH]2)C1 ZINC000616664576 351219978 /nfs/dbraw/zinc/21/99/78/351219978.db2.gz XKTQDSVNUFKEBO-SECBINFHSA-N 0 0 209.249 0.372 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2c[nH]cn2)CC1 ZINC000616665023 351221767 /nfs/dbraw/zinc/22/17/67/351221767.db2.gz HULQWLVVJLYUGI-SECBINFHSA-N 0 0 245.304 0.133 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cnco2)CC1 ZINC000616665381 351222360 /nfs/dbraw/zinc/22/23/60/351222360.db2.gz VJKGYPKHSKFCPW-MRVPVSSYSA-N 0 0 246.288 0.398 10 0 BCAERN CS(=O)(=O)N1CCO[C@@H](c2cocn2)CC1 ZINC000616665498 351222373 /nfs/dbraw/zinc/22/23/73/351222373.db2.gz XEYBQFQKSZKCQX-SECBINFHSA-N 0 0 246.288 0.398 10 0 BCAERN [NH3+]CCN1c2ccccc2CC[C@@H]1C(=O)[O-] ZINC000616667695 351224789 /nfs/dbraw/zinc/22/47/89/351224789.db2.gz CBTLXZKSOOCHCH-LLVKDONJSA-N 0 0 220.272 0.851 10 0 BCAERN CCOC(=O)N1CCO[C@@H](c2cnno2)CC1 ZINC000616666147 351225906 /nfs/dbraw/zinc/22/59/06/351225906.db2.gz JHAYIUUGNRJRNY-MRVPVSSYSA-N 0 0 241.247 0.990 10 0 BCAERN CC(=O)N1CCO[C@@H](c2cccnn2)CC1 ZINC000616666602 351226699 /nfs/dbraw/zinc/22/66/99/351226699.db2.gz ZSNNZZMXIMHUME-LLVKDONJSA-N 0 0 221.260 0.787 10 0 BCAERN CSCCNc1cncc2nnnn21 ZINC000069012541 351333660 /nfs/dbraw/zinc/33/36/60/351333660.db2.gz YAYBHHXAAGIKLB-UHFFFAOYSA-N 0 0 210.266 0.294 10 0 BCAERN CC(=O)NC1CN([C@@H]2CCCC(=O)C2)C1 ZINC000306890491 351298009 /nfs/dbraw/zinc/29/80/09/351298009.db2.gz YWXQIXQQZRNQNE-SNVBAGLBSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@@H](c1nc(N)nc(Cl)n1)S(C)(=O)=O ZINC000168023687 351266409 /nfs/dbraw/zinc/26/64/09/351266409.db2.gz DYBGACCJQHPTGF-VKHMYHEASA-N 0 0 236.684 0.213 10 0 BCAERN O=S1(=O)CC[C@@H](n2cc[nH]c2=S)C1 ZINC000034964244 351367484 /nfs/dbraw/zinc/36/74/84/351367484.db2.gz DLBJAZTXRDBSPY-ZCFIWIBFSA-N 0 0 218.303 0.905 10 0 BCAERN Nc1nc(Br)n(-c2cccnn2)n1 ZINC000231804122 351371450 /nfs/dbraw/zinc/37/14/50/351371450.db2.gz CTLGENBGGUOFAS-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN CC(C)[C@@H]1[C@@H](C)NCCCS1(=O)=O ZINC000306950585 351374355 /nfs/dbraw/zinc/37/43/55/351374355.db2.gz ZMDNPIMOFCGCFZ-RKDXNWHRSA-N 0 0 205.323 0.808 10 0 BCAERN NC(=O)[C@H](O)c1cc(F)cc(Cl)c1 ZINC000168319529 351375729 /nfs/dbraw/zinc/37/57/29/351375729.db2.gz XGUUFODFUYGGNG-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccccn2)C1 ZINC000003865823 351381997 /nfs/dbraw/zinc/38/19/97/351381997.db2.gz RDDMSSUTCVXSMS-QMMMGPOBSA-N 0 0 212.274 0.681 10 0 BCAERN Cc1nnc(NCCc2ncon2)s1 ZINC000231833651 351398293 /nfs/dbraw/zinc/39/82/93/351398293.db2.gz JDWSWKMRXOJZTQ-UHFFFAOYSA-N 0 0 211.250 0.884 10 0 BCAERN COCC[C@@H](C)n1cc(C(=O)OC)nn1 ZINC000231844695 351406614 /nfs/dbraw/zinc/40/66/14/351406614.db2.gz KVSIWMHQTLODME-SSDOTTSWSA-N 0 0 213.237 0.662 10 0 BCAERN CC[S@@](=N)(=O)N1Cc2c[nH]nc2C1 ZINC000404296192 351341208 /nfs/dbraw/zinc/34/12/08/351341208.db2.gz NWJIDESQQVLCPK-ZDUSSCGKSA-N 0 0 200.267 0.707 10 0 BCAERN C[C@@H]1CN(C2=NC(=O)CS2)C[C@@H]1O ZINC000306929478 351345874 /nfs/dbraw/zinc/34/58/74/351345874.db2.gz BGUVRLYPQVFAHH-RITPCOANSA-N 0 0 200.263 0.666 10 0 BCAERN CCN1C(=S)N=NC1N1CC(OC)C1 ZINC000306986149 351403321 /nfs/dbraw/zinc/40/33/21/351403321.db2.gz XDNGWZNZMXPUEO-UHFFFAOYSA-N 0 0 214.294 0.422 10 0 BCAERN COC(=O)c1cn(Cc2cccc(C)n2)nn1 ZINC000231845588 351403733 /nfs/dbraw/zinc/40/37/33/351403733.db2.gz XMXIIUSDCCMZFC-UHFFFAOYSA-N 0 0 232.243 0.816 10 0 BCAERN NNS(=O)(=O)c1cccc(Cl)c1 ZINC000034955830 351361712 /nfs/dbraw/zinc/36/17/12/351361712.db2.gz VFWZXKBYLRTNIV-UHFFFAOYSA-N 0 0 206.654 0.492 10 0 BCAERN C[C@H](NCc1ccccc1)c1nc(=O)[nH][nH]1 ZINC000307022152 351426732 /nfs/dbraw/zinc/42/67/32/351426732.db2.gz UQEXPPRUHMXSCM-QMMMGPOBSA-N 0 0 218.260 0.949 10 0 BCAERN Cn1cncc1[C@H]([NH3+])C1(C(=O)[O-])CCC1 ZINC000307031407 351432707 /nfs/dbraw/zinc/43/27/07/351432707.db2.gz QHZGIHVPNGIAAR-QMMMGPOBSA-N 0 0 209.249 0.675 10 0 BCAERN CN(C)C(=O)C[C@H]1C=CS(=O)(=O)C1 ZINC000307027196 351435265 /nfs/dbraw/zinc/43/52/65/351435265.db2.gz ZMSIXVJYUOJXHN-SSDOTTSWSA-N 0 0 203.263 0.023 10 0 BCAERN Cn1c(Cl)cnc1CNC(N)=S ZINC000307048752 351446959 /nfs/dbraw/zinc/44/69/59/351446959.db2.gz GDROKPDGRPJVLE-UHFFFAOYSA-N 0 0 204.686 0.407 10 0 BCAERN O=C(c1[nH]ncc1Br)N1CC1 ZINC000307072303 351466902 /nfs/dbraw/zinc/46/69/02/351466902.db2.gz YHPAQOQTAPTTRP-UHFFFAOYSA-N 0 0 216.038 0.628 10 0 BCAERN COC(=O)c1cn(CCc2cccnc2)nn1 ZINC000231846831 351407581 /nfs/dbraw/zinc/40/75/81/351407581.db2.gz WABJTCKEYHSOPL-UHFFFAOYSA-N 0 0 232.243 0.702 10 0 BCAERN CN([C@@H]1CCS(=O)(=O)C1)C(F)(F)F ZINC000307013061 351421475 /nfs/dbraw/zinc/42/14/75/351421475.db2.gz LNAFRPTZEFPIBP-RXMQYKEDSA-N 0 0 217.212 0.625 10 0 BCAERN CN(C1CC1)S(=O)(=O)N1CCSC1 ZINC000307014258 351421548 /nfs/dbraw/zinc/42/15/48/351421548.db2.gz MQFHHTLQVUSNLM-UHFFFAOYSA-N 0 0 222.335 0.332 10 0 BCAERN C[C@@H](C(F)F)N1C(=O)C2(CC2)N[C@@H]1C ZINC000307018835 351424200 /nfs/dbraw/zinc/42/42/00/351424200.db2.gz RFPUMRXQLGGIKD-WDSKDSINSA-N 0 0 204.220 0.950 10 0 BCAERN CC1N=NC(=S)N1Cc1cnns1 ZINC000307129264 351492888 /nfs/dbraw/zinc/49/28/88/351492888.db2.gz XYYOLMQQJXZDKJ-UHFFFAOYSA-N 0 0 213.291 0.775 10 0 BCAERN Nc1cccc(F)c1NC[C@@H](O)CO ZINC000307137383 351494307 /nfs/dbraw/zinc/49/43/07/351494307.db2.gz XBHLEUDWVDDNMR-ZCFIWIBFSA-N 0 0 200.213 0.173 10 0 BCAERN O=c1[nH]ncc(N2CCCN2)c1Cl ZINC000307149755 351504122 /nfs/dbraw/zinc/50/41/22/351504122.db2.gz RVQOZJPSIPFYRA-UHFFFAOYSA-N 0 0 200.629 0.138 10 0 BCAERN C[C@@H]1C[C@@H]([NH2+]C2CS(=O)(=O)C2)[C@H]1C ZINC000307155478 351506635 /nfs/dbraw/zinc/50/66/35/351506635.db2.gz MJGPCKHACGDASQ-BKPPORCPSA-N 0 0 203.307 0.418 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@H](N)C(=O)[O-])[C@H](C)C1 ZINC000252100250 363039658 /nfs/dbraw/zinc/03/96/58/363039658.db2.gz GCIBTJLPZXHGAQ-IWSPIJDZSA-N 0 0 200.282 0.519 10 0 BCAERN [NH3+]C[C@]1(Nc2nncs2)CCOC1 ZINC000307155906 351507597 /nfs/dbraw/zinc/50/75/97/351507597.db2.gz MYKRCXFRTZVFJT-SSDOTTSWSA-N 0 0 200.267 0.068 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H]1[N@@H+]1CCC2(C1)OCCO2 ZINC000307085034 351474238 /nfs/dbraw/zinc/47/42/38/351474238.db2.gz JDJLPLYZSMHJBL-RKDXNWHRSA-N 0 0 227.260 0.298 10 0 BCAERN Clc1cnccc1CNc1nn[nH]n1 ZINC000083346409 180600371 /nfs/dbraw/zinc/60/03/71/180600371.db2.gz YGDCMEQMWXRCLD-UHFFFAOYSA-N 0 0 210.628 0.860 10 0 BCAERN Cn1c(N)nc2c1ccc1[nH]c(=O)ccc21 ZINC000017189638 363046219 /nfs/dbraw/zinc/04/62/19/363046219.db2.gz RRWYTKOWRFCKBO-UHFFFAOYSA-N 0 0 214.228 0.997 10 0 in-vitro BCAERN CS(=O)(=O)N1CC[C@@H](n2ccnc2)C1 ZINC000606283990 351481952 /nfs/dbraw/zinc/48/19/52/351481952.db2.gz XLXURQOZMNLYRO-MRVPVSSYSA-N 0 0 215.278 0.090 10 0 BCAERN C[C@H]1[C@@]2(CCS1(=O)=O)NCCS2 ZINC000307111594 351484345 /nfs/dbraw/zinc/48/43/45/351484345.db2.gz NNHJAAUSGMKSSR-BQBZGAKWSA-N 0 0 207.320 0.226 10 0 BCAERN C[C@H]1[C@]2(CCS1(=O)=O)NCCS2 ZINC000307111595 351484846 /nfs/dbraw/zinc/48/48/46/351484846.db2.gz NNHJAAUSGMKSSR-NKWVEPMBSA-N 0 0 207.320 0.226 10 0 BCAERN C[C@@H]1[C@]2(CCS1(=O)=O)NCCS2 ZINC000307111596 351485091 /nfs/dbraw/zinc/48/50/91/351485091.db2.gz NNHJAAUSGMKSSR-RNFRBKRXSA-N 0 0 207.320 0.226 10 0 BCAERN Cc1noc([C@@H]2CCS(=O)(=O)C2)n1 ZINC000307124514 351490733 /nfs/dbraw/zinc/49/07/33/351490733.db2.gz YROFXWBSTSKCJA-ZCFIWIBFSA-N 0 0 202.235 0.280 10 0 BCAERN C[C@@H]1C[C@H](NN2CCOCC2)[C@@H](C)O1 ZINC000307126111 351491440 /nfs/dbraw/zinc/49/14/40/351491440.db2.gz AIFPCQWSMYIMJZ-BBBLOLIVSA-N 0 0 200.282 0.389 10 0 BCAERN C/C(=C\Cl)CN1CC(=O)NCC1=O ZINC000232014618 351528291 /nfs/dbraw/zinc/52/82/91/351528291.db2.gz DLAIMILUTOMAAU-QHHAFSJGSA-N 0 0 202.641 0.087 10 0 BCAERN CS[C@H]1CCCN(c2n[nH]c(N)n2)C1 ZINC000307166218 351531134 /nfs/dbraw/zinc/53/11/34/351531134.db2.gz OJZWMXJQWXFYIU-LURJTMIESA-N 0 0 213.310 0.719 10 0 BCAERN NC(=S)c1ccc(Cn2cncn2)cc1 ZINC000019516152 187488149 /nfs/dbraw/zinc/48/81/49/187488149.db2.gz PNSAPAAEZLRHCZ-UHFFFAOYSA-N 0 0 218.285 0.961 10 0 BCAERN CC(=O)c1c[nH]c(=O)n(C2(C)CC2)c1=O ZINC000228948070 351552314 /nfs/dbraw/zinc/55/23/14/351552314.db2.gz QQTCHELPOBUDDJ-UHFFFAOYSA-N 0 0 208.217 0.248 10 0 BCAERN Cn1cc(C(=O)Cc2cccnc2)nn1 ZINC000307167084 351535997 /nfs/dbraw/zinc/53/59/97/351535997.db2.gz QQLUKKWTUBNWLR-UHFFFAOYSA-N 0 0 202.217 0.636 10 0 BCAERN C[S@@](=O)C1(CN2CCC(=O)CC2)CCC1 ZINC000307166804 351538401 /nfs/dbraw/zinc/53/84/01/351538401.db2.gz PZLFDVZJGRALDM-OAHLLOKOSA-N 0 0 229.345 0.953 10 0 BCAERN O=[S@](c1ccccc1F)[C@@H]1COC[C@H]1O ZINC000307166914 351538443 /nfs/dbraw/zinc/53/84/43/351538443.db2.gz QIPNCDYAALXLQH-FFTROKDMSA-N 0 0 230.260 0.693 10 0 BCAERN Cn1nncc1N1CCCC2(C1)OCCO2 ZINC000300850957 363067588 /nfs/dbraw/zinc/06/75/88/363067588.db2.gz JRMJNTHEMJXCFW-UHFFFAOYSA-N 0 0 224.264 0.158 10 0 BCAERN C[C@H](O)c1cnc(CS(C)(=O)=O)s1 ZINC000054160668 351570791 /nfs/dbraw/zinc/57/07/91/351570791.db2.gz OUJONZILYXFYCN-YFKPBYRVSA-N 0 0 221.303 0.741 10 0 BCAERN Cn1nnc(Br)c1[C@@H]1NCCS1 ZINC000307195388 351596608 /nfs/dbraw/zinc/59/66/08/351596608.db2.gz LUERLMNBFOQYGM-ZCFIWIBFSA-N 0 0 249.137 0.913 10 0 BCAERN Cc1nnsc1CN[C@@H]1CCOC1=O ZINC000307206560 351608380 /nfs/dbraw/zinc/60/83/80/351608380.db2.gz LBVMSIDZLHKAEK-ZCFIWIBFSA-N 0 0 213.262 0.252 10 0 BCAERN O[C@H](C[C@H](O)C(F)(F)F)[C@H]1CCCO1 ZINC000606304091 351560603 /nfs/dbraw/zinc/56/06/03/351560603.db2.gz OCTASVFCCBICHE-QYNIQEEDSA-N 0 0 214.183 0.840 10 0 BCAERN CCN(CCO)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000088141850 351660819 /nfs/dbraw/zinc/66/08/19/351660819.db2.gz RIQSDSVEWHTFLA-IUCAKERBSA-N 0 0 201.266 0.395 10 0 BCAERN CN1CCO[C@@H](C[N@H+](C)CCC(C)(C)O)C1 ZINC000674231300 487527634 /nfs/dbraw/zinc/52/76/34/487527634.db2.gz LKZSOAIOIYFHJP-NSHDSACASA-N 0 0 230.352 0.410 10 0 BCAERN Cn1c(Sc2cc(N)cc(F)c2)n[nH]c1=O ZINC000061592315 180623734 /nfs/dbraw/zinc/62/37/34/180623734.db2.gz CKEOCTHIAJNLGI-UHFFFAOYSA-N 0 0 240.263 0.981 10 0 BCAERN CCOC(C)(C)C(=O)N[C@@H]1CCC(=O)N[C@@H]1C ZINC000393282223 351744219 /nfs/dbraw/zinc/74/42/19/351744219.db2.gz HLPIXYHOSWUQOK-RKDXNWHRSA-N 0 0 242.319 0.585 10 0 BCAERN Cc1nc([C@H](N)c2nnn(C)n2)cs1 ZINC000307243664 351749955 /nfs/dbraw/zinc/74/99/55/351749955.db2.gz KIMQPFMRSNEXNI-LURJTMIESA-N 0 0 210.266 0.023 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCCC[C@H]2CO)cn1 ZINC000225654584 180634383 /nfs/dbraw/zinc/63/43/83/180634383.db2.gz GJXYIAPOXSUORS-ONGXEEELSA-N 0 0 237.303 0.701 10 0 BCAERN CC1(C)CC[C@@H](CN2C[C@@H](O)CO2)O1 ZINC000307261639 351804239 /nfs/dbraw/zinc/80/42/39/351804239.db2.gz QAMACNHVZBGEJF-BDAKNGLRSA-N 0 0 201.266 0.552 10 0 BCAERN C[C@@H]1C[C@@]2(NC(=S)NC2=O)[C@H](C)O1 ZINC000307253995 351787870 /nfs/dbraw/zinc/78/78/70/351787870.db2.gz WNYBKLAAJCJRRG-GLDDHUGJSA-N 0 0 200.263 0.338 10 0 BCAERN CS(=O)(=O)C[C@H](O)c1cncc(F)c1 ZINC000052788719 351787899 /nfs/dbraw/zinc/78/78/99/351787899.db2.gz LDPCUVVTBYEKPJ-QMMMGPOBSA-N 0 0 219.237 0.299 10 0 BCAERN Cn1nnc(C(=O)c2sccc2F)n1 ZINC000307249787 351755982 /nfs/dbraw/zinc/75/59/82/351755982.db2.gz OXSJDASCSMFEHJ-UHFFFAOYSA-N 0 0 212.209 0.642 10 0 BCAERN CC(C)N1CCN(C2=NC(=O)CS2)CC1 ZINC000307250329 351757711 /nfs/dbraw/zinc/75/77/11/351757711.db2.gz PKXNDKIVSWXZFZ-UHFFFAOYSA-N 0 0 227.333 0.642 10 0 BCAERN Cn1nnc([C@@H](O)[C@@H]2CCCS2)n1 ZINC000307250623 351758428 /nfs/dbraw/zinc/75/84/28/351758428.db2.gz PSJSRLVGNMCWSQ-WDSKDSINSA-N 0 0 200.267 0.139 10 0 BCAERN CC1(C)OC[C@@H]([C@H](O)CNC(=O)C2CC2)O1 ZINC000725269161 538101328 /nfs/dbraw/zinc/10/13/28/538101328.db2.gz MVFWHLUBJUFLLU-BDAKNGLRSA-N 0 0 229.276 0.025 10 0 BCAERN OCc1csc(N2CC[C@H](O)C2)n1 ZINC000307275359 351831202 /nfs/dbraw/zinc/83/12/02/351831202.db2.gz QMQOLGYRABQEDU-ZETCQYMHSA-N 0 0 200.263 0.206 10 0 BCAERN C[C@H]1CN(C(=O)[C@]2(C)C[NH2+]CCO2)CCS1 ZINC000637977524 351855205 /nfs/dbraw/zinc/85/52/05/351855205.db2.gz CEVCFTYQTWXYHW-ONGXEEELSA-N 0 0 244.360 0.329 10 0 BCAERN CC(C)n1nnnc1CN1C[C@@H](C)[C@H](O)C1 ZINC000351817204 535168064 /nfs/dbraw/zinc/16/80/64/535168064.db2.gz VMWFPKCQSKGTOF-RKDXNWHRSA-N 0 0 225.296 0.067 10 0 BCAERN Cc1ccn(Cc2csnn2)c(=O)n1 ZINC000307284197 351848714 /nfs/dbraw/zinc/84/87/14/351848714.db2.gz JCGVDAYVGYWUAV-UHFFFAOYSA-N 0 0 208.246 0.452 10 0 BCAERN Cn1cc(N)cc1C(=O)N(CCO)C1CC1 ZINC000036863617 180655053 /nfs/dbraw/zinc/65/50/53/180655053.db2.gz FOSJABUXAKEXSX-UHFFFAOYSA-N 0 0 223.276 0.204 10 0 BCAERN CCCC(=O)NC[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000725269321 538101493 /nfs/dbraw/zinc/10/14/93/538101493.db2.gz QULFTCYFWBHADU-IUCAKERBSA-N 0 0 231.292 0.415 10 0 BCAERN CNc1cccc(C(=O)N[C@@H](C(N)=O)C(C)C)c1 ZINC000637987847 351863242 /nfs/dbraw/zinc/86/32/42/351863242.db2.gz STHTYMQASGPUDX-LLVKDONJSA-N 0 0 249.314 0.968 10 0 BCAERN Cn1cc(N)cc1C(=O)NCCc1ccncc1 ZINC000048260960 180655495 /nfs/dbraw/zinc/65/54/95/180655495.db2.gz RTTJYISLROKGEG-UHFFFAOYSA-N 0 0 244.298 0.975 10 0 BCAERN O=S1(=O)C=C[C@H](NC/C=C\Cl)C1 ZINC000393339710 351867501 /nfs/dbraw/zinc/86/75/01/351867501.db2.gz VKXRIIGSVUSOEF-YYHMEYGGSA-N 0 0 207.682 0.639 10 0 BCAERN CNC(=O)C(C)(C)Nc1nncs1 ZINC000307304595 351932863 /nfs/dbraw/zinc/93/28/63/351932863.db2.gz HLNMCHVFPDDEHV-UHFFFAOYSA-N 0 0 200.267 0.475 10 0 BCAERN NS(=O)(=O)[C@H]1CCNc2ccccc21 ZINC000168373157 351986040 /nfs/dbraw/zinc/98/60/40/351986040.db2.gz MCCQKEQDSJWGAF-VIFPVBQESA-N 0 0 212.274 0.832 10 0 BCAERN Cc1nc([C@H](O)[C@H](C)S(C)(=O)=O)cs1 ZINC000307321111 352015246 /nfs/dbraw/zinc/01/52/46/352015246.db2.gz PWSZHNRINFEJIX-YLWLKBPMSA-N 0 0 235.330 0.918 10 0 BCAERN Cc1nc([C@@H](O)[C@H](C)S(C)(=O)=O)cs1 ZINC000307321109 352015264 /nfs/dbraw/zinc/01/52/64/352015264.db2.gz PWSZHNRINFEJIX-XNCJUZBTSA-N 0 0 235.330 0.918 10 0 BCAERN C[C@@H]1CN[C@]2(CCS(=O)(=O)[C@H]2C)S1 ZINC000307345997 352099014 /nfs/dbraw/zinc/09/90/14/352099014.db2.gz LFSSYHHMCOHIKC-GJMOJQLCSA-N 0 0 221.347 0.615 10 0 BCAERN CC[NH2+][C@H](C)C(=O)NC[C@@H](O)C(C)(C)C ZINC000638279540 352115448 /nfs/dbraw/zinc/11/54/48/352115448.db2.gz SLOUWWRUOCUJAI-RKDXNWHRSA-N 0 0 216.325 0.508 10 0 BCAERN CC[NH2+][C@H](C)C(=O)NC[C@H](O)C(C)(C)C ZINC000638279536 352115560 /nfs/dbraw/zinc/11/55/60/352115560.db2.gz SLOUWWRUOCUJAI-BDAKNGLRSA-N 0 0 216.325 0.508 10 0 BCAERN CCc1nc([C@H]2CCSC2)c(N)n1N ZINC000224672598 363117763 /nfs/dbraw/zinc/11/77/63/363117763.db2.gz JPTGIBMRAPZPNF-LURJTMIESA-N 0 0 212.322 0.962 10 0 BCAERN C[C@]1(C[N-]C(=O)C(F)(F)F)CC[NH2+]C1 ZINC000300908731 363116097 /nfs/dbraw/zinc/11/60/97/363116097.db2.gz ONBWSEIIRHGZKU-ZETCQYMHSA-N 0 0 210.199 0.665 10 0 BCAERN C[C@@H]1COCC[C@@H]1[NH2+][C@H]1CC[C@H]1C(=O)[O-] ZINC000300935987 363168087 /nfs/dbraw/zinc/16/80/87/363168087.db2.gz DGULAKJUJSEMEB-IMSYWVGJSA-N 0 0 213.277 0.864 10 0 BCAERN Nc1cccc(CNC(=O)[C@@H]2CCOC2)n1 ZINC000725270913 538102786 /nfs/dbraw/zinc/10/27/86/538102786.db2.gz VHVRMGGOJJXBOD-MRVPVSSYSA-N 0 0 221.260 0.317 10 0 BCAERN O=C(NCC[C@@H]1CC=CCC1)[C@H]1COCCN1 ZINC000638597733 352428216 /nfs/dbraw/zinc/42/82/16/352428216.db2.gz AEHZNNHKBUOCPG-VXGBXAGGSA-N 0 0 238.331 0.837 10 0 BCAERN Cc1ncccc1CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000638600843 352433668 /nfs/dbraw/zinc/43/36/68/352433668.db2.gz GBXSPHYBXGFILQ-PWSUYJOCSA-N 0 0 249.314 0.383 10 0 BCAERN C[C@@H]1CC(F)(F)CCN1C(=O)[C@@H]1COCCN1 ZINC000638629012 352469347 /nfs/dbraw/zinc/46/93/47/352469347.db2.gz DLZZBFQQGIEKGP-BDAKNGLRSA-N 0 0 248.273 0.621 10 0 BCAERN CCCCCNC(=O)[C@H](C)N[C@H]1CCOC1=O ZINC000040176517 352481667 /nfs/dbraw/zinc/48/16/67/352481667.db2.gz RDFJLEYXPNYNOU-UWVGGRQHSA-N 0 0 242.319 0.586 10 0 BCAERN C[C@H](O)C[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000307384248 352510850 /nfs/dbraw/zinc/51/08/50/352510850.db2.gz IOTXEKVUHKRLLL-VGMNWLOBSA-N 0 0 201.266 0.410 10 0 BCAERN O=C(c1cncc(Cl)n1)N1CCCOC1 ZINC000307384411 352510889 /nfs/dbraw/zinc/51/08/89/352510889.db2.gz JOJSCWBGKQXPDB-UHFFFAOYSA-N 0 0 227.651 0.950 10 0 BCAERN O=S(=O)(NCC1(F)CNC1)C1CCCC1 ZINC000725272297 538104111 /nfs/dbraw/zinc/10/41/11/538104111.db2.gz BEGMWOCDLGBGIA-UHFFFAOYSA-N 0 0 236.312 0.160 10 0 BCAERN CC(C)C[C@@H]([NH3+])C(=O)N1CCO[C@@H](CCF)C1 ZINC000638683894 352521601 /nfs/dbraw/zinc/52/16/01/352521601.db2.gz NBFPRCVQLIKYJP-WDEREUQCSA-N 0 0 246.326 0.947 10 0 BCAERN O=C(c1ccc(=O)[nH]c1)N1CC[C@@H](CCO)C1 ZINC000126936663 187743256 /nfs/dbraw/zinc/74/32/56/187743256.db2.gz DAOOFRJOOCOULR-VIFPVBQESA-N 0 0 236.271 0.219 10 0 BCAERN C=C(Cl)C(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000307477779 352618361 /nfs/dbraw/zinc/61/83/61/352618361.db2.gz VSHSIQPFLXXFNL-LURJTMIESA-N 0 0 223.681 0.042 10 0 BCAERN COc1ccc(N)c(N[S@@](C)=O)c1 ZINC000307446777 352602243 /nfs/dbraw/zinc/60/22/43/352602243.db2.gz PRPBXCYBWJANKC-CYBMUJFWSA-N 0 0 200.263 0.983 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCO[C@H](C(F)(F)F)C1 ZINC000307480075 352619180 /nfs/dbraw/zinc/61/91/80/352619180.db2.gz GIPNGFFVJWBSLN-NJGYIYPDSA-N 0 0 213.155 0.510 10 0 BCAERN O[C@]1(Cc2csnn2)CCCOC1 ZINC000307457010 352608991 /nfs/dbraw/zinc/60/89/91/352608991.db2.gz FDXHPYBULJGKGW-QMMMGPOBSA-N 0 0 200.263 0.622 10 0 BCAERN C[C@H]1CC[C@H](NC(=O)C(F)(F)CN)C1 ZINC000307461166 352610988 /nfs/dbraw/zinc/61/09/88/352610988.db2.gz BFTOUGJXOGAIMM-BQBZGAKWSA-N 0 0 206.236 0.885 10 0 BCAERN O=C1N[C@H]2COC[C@H]2C(=O)N1Cc1ccccc1 ZINC000232305245 352611272 /nfs/dbraw/zinc/61/12/72/352611272.db2.gz CNNVAKBXJGTZOF-MNOVXSKESA-N 0 0 246.266 0.753 10 0 BCAERN O=C(N1CCC[C@@H]2C(=O)NC[C@@H]21)C(F)(F)F ZINC000232301112 352613041 /nfs/dbraw/zinc/61/30/41/352613041.db2.gz ZZRPFUBGJPKKSL-WDSKDSINSA-N 0 0 236.193 0.286 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)[C@H](N)C(=O)OCC ZINC000300378155 352561547 /nfs/dbraw/zinc/56/15/47/352561547.db2.gz GLAMQAYRUXMKLI-HLTSFMKQSA-N 0 0 228.292 0.182 10 0 BCAERN CC[C@@H]1OCC[C@H]1CN1CCC(=O)C1=O ZINC000300386460 352562107 /nfs/dbraw/zinc/56/21/07/352562107.db2.gz ROAZNIHZOGYAIW-WPRPVWTQSA-N 0 0 211.261 0.603 10 0 BCAERN CNC(=O)CSc1ccnc(NC)n1 ZINC000300796650 352574688 /nfs/dbraw/zinc/57/46/88/352574688.db2.gz IJHTYSFTIOVIKI-UHFFFAOYSA-N 0 0 212.278 0.356 10 0 BCAERN NC(=O)CSc1nc(N)ncc1Cl ZINC000300816259 352575554 /nfs/dbraw/zinc/57/55/54/352575554.db2.gz MAMZFXSKOADAFO-UHFFFAOYSA-N 0 0 218.669 0.290 10 0 BCAERN CCn1nncc1[C@@H](N)c1cncs1 ZINC000300859586 352577500 /nfs/dbraw/zinc/57/75/00/352577500.db2.gz LYZDUTFIHQNBJZ-MRVPVSSYSA-N 0 0 209.278 0.803 10 0 BCAERN CS[C@@H]1CCN(c2nnc(N)o2)C1 ZINC000307404294 352580088 /nfs/dbraw/zinc/58/00/88/352580088.db2.gz CHSMPNKXOJATQE-RXMQYKEDSA-N 0 0 200.267 0.594 10 0 BCAERN Cn1c(Cl)cnc1[C@@H]1COC(=N)N1 ZINC000300954383 352580832 /nfs/dbraw/zinc/58/08/32/352580832.db2.gz FREKVDBAZHZLCX-BYPYZUCNSA-N 0 0 200.629 0.460 10 0 BCAERN CC(=O)N1CCC[C@H](c2cccc(C(N)=O)n2)C1 ZINC000072357002 187788937 /nfs/dbraw/zinc/78/89/37/187788937.db2.gz NRWLBGHLBCAVAH-JTQLQIEISA-N 0 0 247.298 0.906 10 0 BCAERN Cn1ncc(Br)c1C(N)=O ZINC000075847560 187789830 /nfs/dbraw/zinc/78/98/30/187789830.db2.gz NAGRSDAIJKXHQH-UHFFFAOYSA-N 0 0 204.027 0.282 10 0 BCAERN CC(=O)c1cnn(C[C@@H]2CCC(=O)N2)c1 ZINC000307535731 352641690 /nfs/dbraw/zinc/64/16/90/352641690.db2.gz NOXSMFZENOWMOU-VIFPVBQESA-N 0 0 207.233 0.364 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(Cc2cnns2)C1 ZINC000307534919 352641906 /nfs/dbraw/zinc/64/19/06/352641906.db2.gz JPCAWLJXBLUPKC-HTQZYQBOSA-N 0 0 213.306 0.741 10 0 BCAERN Cn1cc(Br)c(CNC#N)n1 ZINC000307541814 352645751 /nfs/dbraw/zinc/64/57/51/352645751.db2.gz YHETUZRZXNJZHR-UHFFFAOYSA-N 0 0 215.054 0.753 10 0 BCAERN O=C([O-])C1C[NH+](C[C@H]2CCCC[C@H]2O)C1 ZINC000307553773 352648506 /nfs/dbraw/zinc/64/85/06/352648506.db2.gz FMVDNWASZXYVCR-PSASIEDQSA-N 0 0 213.277 0.554 10 0 BCAERN CC(C)(O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000082419137 187793890 /nfs/dbraw/zinc/79/38/90/187793890.db2.gz WFSKWSJQIVCJIZ-IUCAKERBSA-N 0 0 223.272 0.709 10 0 BCAERN O=S1(=O)CC[C@@](O)(c2ccc[nH]2)C1 ZINC000307558868 352649491 /nfs/dbraw/zinc/64/94/91/352649491.db2.gz NCHQCUWPKRIXEO-QMMMGPOBSA-N 0 0 201.247 0.021 10 0 BCAERN CC(C)Cn1c(N)c(NC2CC2)c(=O)[nH]c1=O ZINC000037737537 187769767 /nfs/dbraw/zinc/76/97/67/187769767.db2.gz IFNMVQIMMYUVAZ-UHFFFAOYSA-N 0 0 238.291 0.349 10 0 BCAERN O=C1C[C@@H](Nc2cc(Cl)ncn2)CN1 ZINC000229240649 352664551 /nfs/dbraw/zinc/66/45/51/352664551.db2.gz RKVTZHPXHVMJMR-RXMQYKEDSA-N 0 0 212.640 0.430 10 0 BCAERN O=C1C[C@H](Nc2nc(Cl)ncc2F)CN1 ZINC000229240802 352664963 /nfs/dbraw/zinc/66/49/63/352664963.db2.gz TZMOAFXQLITPPR-BYPYZUCNSA-N 0 0 230.630 0.570 10 0 BCAERN [NH3+][C@@H](CSCc1nccs1)C(=O)[O-] ZINC000083252083 187777439 /nfs/dbraw/zinc/77/74/39/187777439.db2.gz LHZDISQYUNOWPR-YFKPBYRVSA-N 0 0 218.303 0.788 10 0 BCAERN CNC(=S)N1C[C@@H]2CC[C@@H](O)[C@@H]2C1 ZINC000307485546 352620861 /nfs/dbraw/zinc/62/08/61/352620861.db2.gz BBAUKTSVGKLEHN-XLPZGREQSA-N 0 0 200.307 0.193 10 0 BCAERN C[C@H]1CSC[C@]1([NH2+]C1CC1)C(=O)[O-] ZINC000307481533 352620881 /nfs/dbraw/zinc/62/08/81/352620881.db2.gz PSMZKZOQFNNDKL-IMTBSYHQSA-N 0 0 201.291 0.945 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1cccc(Cl)c1F ZINC000229247482 352669992 /nfs/dbraw/zinc/66/99/92/352669992.db2.gz NNPHWHVOLVNXOO-YUMQZZPRSA-N 0 0 233.626 0.924 10 0 BCAERN Cn1cnc(C(=O)NC[C@@H]2CCC[C@H]2O)c1 ZINC000226554878 180764564 /nfs/dbraw/zinc/76/45/64/180764564.db2.gz SFWODAAABUNLOV-WCBMZHEXSA-N 0 0 223.276 0.311 10 0 BCAERN Cn1cnc(C(=O)N[C@@H]2CCCC[C@H]2CO)c1 ZINC000179256247 180764883 /nfs/dbraw/zinc/76/48/83/180764883.db2.gz GZOFNMFGKVLZPK-VHSXEESVSA-N 0 0 237.303 0.701 10 0 BCAERN CO[C@@H]1CCNC(=O)N(C(C)C)C1=O ZINC000307495518 352625341 /nfs/dbraw/zinc/62/53/41/352625341.db2.gz IYCKVSMMUADXKS-SSDOTTSWSA-N 0 0 200.238 0.352 10 0 BCAERN CO[C@@]1(C)CCN(S(=O)(=O)C(C)C)C1 ZINC000307512439 352632311 /nfs/dbraw/zinc/63/23/11/352632311.db2.gz DVRYZCIGPYERTJ-VIFPVBQESA-N 0 0 221.322 0.835 10 0 BCAERN Cn1nncc1[C@@H](O)[C@@H]1CCCSC1 ZINC000307514400 352632371 /nfs/dbraw/zinc/63/23/71/352632371.db2.gz MDUQULGBEGWKBF-APPZFPTMSA-N 0 0 213.306 0.992 10 0 BCAERN Cn1nnc(Br)c1[C@H]1CC(=O)N1 ZINC000307521682 352635871 /nfs/dbraw/zinc/63/58/71/352635871.db2.gz WFNUOENPMHQGMO-GSVOUGTGSA-N 0 0 231.053 0.139 10 0 BCAERN CCOC(=O)C(O)=CC(=O)C(OCC)OCC ZINC000103476617 187803777 /nfs/dbraw/zinc/80/37/77/187803777.db2.gz IOLYQKYPNVENJH-UHFFFAOYSA-N 0 0 246.259 0.477 10 0 BCAERN Cc1ccc(N)c(C(=O)N2CCNC(=O)[C@H]2C)c1 ZINC000104138064 187804253 /nfs/dbraw/zinc/80/42/53/187804253.db2.gz NYBVWADZVMMOMN-SECBINFHSA-N 0 0 247.298 0.538 10 0 BCAERN NNc1[nH+]cc(C(=O)[O-])cc1Br ZINC000307616391 352674416 /nfs/dbraw/zinc/67/44/16/352674416.db2.gz SDPJKKZCWGZNTD-UHFFFAOYSA-N 0 0 232.037 0.828 10 0 BCAERN O=c1ccc(-c2nc(Br)no2)n[nH]1 ZINC000232467354 352721596 /nfs/dbraw/zinc/72/15/96/352721596.db2.gz WRYBUZXOKVENNW-UHFFFAOYSA-N 0 0 243.020 0.582 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@H](O)C(=O)[O-])[C@H](C)C1 ZINC000307637720 352725930 /nfs/dbraw/zinc/72/59/30/352725930.db2.gz XEWSDLJTJMIDOR-HLTSFMKQSA-N 0 0 201.266 0.552 10 0 BCAERN CC(C)[C@H]1CCCN1C(=O)[C@H]1CNC(=O)C1 ZINC000110361843 187828576 /nfs/dbraw/zinc/82/85/76/187828576.db2.gz FOTRVVNOWVYRPF-NXEZZACHSA-N 0 0 224.304 0.770 10 0 BCAERN Clc1n[nH]c(CN2CCOCC2)n1 ZINC000307651712 352741569 /nfs/dbraw/zinc/74/15/69/352741569.db2.gz MIEMAESSUGYYKW-UHFFFAOYSA-N 0 0 202.645 0.290 10 0 BCAERN Nc1nc(Br)cc(-n2cncn2)n1 ZINC000307661368 352748375 /nfs/dbraw/zinc/74/83/75/352748375.db2.gz VWZFHQIXSBYOQQ-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN O=C1CC[C@H]2C[N@H+](CC3(O)CCC3)CCN12 ZINC000334180610 352768300 /nfs/dbraw/zinc/76/83/00/352768300.db2.gz BCSONMAYWHCBSC-JTQLQIEISA-N 0 0 224.304 0.208 10 0 BCAERN C=CC(=O)N1CC[C@H](CS(C)(=O)=O)C1 ZINC000328597253 187875189 /nfs/dbraw/zinc/87/51/89/187875189.db2.gz GGOUIOGSGQOKPS-QMMMGPOBSA-N 0 0 217.290 0.066 10 0 BCAERN Cn1cnnc1CNc1ccc(Cl)nn1 ZINC000038008068 180794335 /nfs/dbraw/zinc/79/43/35/180794335.db2.gz BFCCCEQONKHKPO-UHFFFAOYSA-N 0 0 224.655 0.871 10 0 BCAERN Cn1cnnc1CNc1ccc(N)cn1 ZINC000050416959 180794514 /nfs/dbraw/zinc/79/45/14/180794514.db2.gz QOZVSSNFCCDQCD-UHFFFAOYSA-N 0 0 204.237 0.404 10 0 BCAERN Cn1cnnc1CNCc1cscn1 ZINC000040505507 180794647 /nfs/dbraw/zinc/79/46/47/180794647.db2.gz ACMMEOCGIOTRNI-UHFFFAOYSA-N 0 0 209.278 0.561 10 0 BCAERN Cc1[nH]nc(C(=O)N2CC[C@H](CCO)C2)c1C ZINC000334265066 352899829 /nfs/dbraw/zinc/89/98/29/352899829.db2.gz LIULUGKLQVMDKG-SNVBAGLBSA-N 0 0 237.303 0.871 10 0 BCAERN Cn1ncc2c1nc(COCC1CC1)nc2N ZINC000063079737 180820742 /nfs/dbraw/zinc/82/07/42/180820742.db2.gz AFXLLOYJNBFVRD-UHFFFAOYSA-N 0 0 233.275 0.872 10 0 BCAERN CO[C@H]1C[C@@H](CNC(=O)[C@H]2CC(F)(F)CN2)C1 ZINC000638808335 352985083 /nfs/dbraw/zinc/98/50/83/352985083.db2.gz OBTVVTCGKIWZRF-HRDYMLBCSA-N 0 0 248.273 0.525 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H](N2CCCCC2)C1 ZINC000107214288 323942417 /nfs/dbraw/zinc/94/24/17/323942417.db2.gz JKQHMPFUDTULHQ-ZJUUUORDSA-N 0 0 212.293 0.535 10 0 BCAERN Cc1csc(CNC(=S)NN)c1 ZINC000307696792 352969913 /nfs/dbraw/zinc/96/99/13/352969913.db2.gz KZXINEDGSVFJHV-UHFFFAOYSA-N 0 0 201.320 0.894 10 0 BCAERN C[N@H+](CC(=O)[O-])[C@]1(C)CCC[C@@]1(C)O ZINC000306250202 352999362 /nfs/dbraw/zinc/99/93/62/352999362.db2.gz YLASBRVLNUWJNB-NXEZZACHSA-N 0 0 201.266 0.696 10 0 BCAERN C[C@@H]1OCC[C@@H]1S[C@@H]1COC[C@H]1O ZINC000307701989 353007192 /nfs/dbraw/zinc/00/71/92/353007192.db2.gz SWIWFOOVYZMDSW-UYXSQOIJSA-N 0 0 204.291 0.657 10 0 BCAERN CC[S@@](=O)n1cc(Br)c(N)n1 ZINC000306774188 353038073 /nfs/dbraw/zinc/03/80/73/353038073.db2.gz JOBNAUMJEMUBGP-LLVKDONJSA-N 0 0 238.110 0.760 10 0 BCAERN COC(=O)[C@@H]1CCCN([S@](C)=O)C1 ZINC000306811464 353040457 /nfs/dbraw/zinc/04/04/57/353040457.db2.gz WYSJPCSIGYCMSS-UHLUBPPHSA-N 0 0 205.279 0.165 10 0 BCAERN C[S@](=O)Nc1n[nH]cc1Br ZINC000306932841 353045689 /nfs/dbraw/zinc/04/56/89/353045689.db2.gz FKBZUNRRSSDKJV-JTQLQIEISA-N 0 0 224.083 0.878 10 0 BCAERN Cn1nccc1C(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000227180980 180831372 /nfs/dbraw/zinc/83/13/72/180831372.db2.gz NJIFHOBXHXQHLE-NXEZZACHSA-N 0 0 237.303 0.701 10 0 BCAERN CN1C(=O)CN[C@@H]1c1ncc(Cl)s1 ZINC000307711905 353106735 /nfs/dbraw/zinc/10/67/35/353106735.db2.gz VMTBLZQXUQHDCP-LURJTMIESA-N 0 0 217.681 0.857 10 0 BCAERN CC[C@@H]1CN(C(=O)NC(C)C)C[C@@H]1O ZINC000307719258 353108971 /nfs/dbraw/zinc/10/89/71/353108971.db2.gz QYQSGLSSYYSWJN-BDAKNGLRSA-N 0 0 200.282 0.807 10 0 BCAERN C[C@@H](Nc1cnc(Br)cn1)C(N)=O ZINC000307723846 353112203 /nfs/dbraw/zinc/11/22/03/353112203.db2.gz WKKDHMBADULUAQ-SCSAIBSYSA-N 0 0 245.080 0.525 10 0 BCAERN NC1N=NC(=S)N1Cc1csnn1 ZINC000307726079 353113372 /nfs/dbraw/zinc/11/33/72/353113372.db2.gz COWUTPQIKCKCMP-UHFFFAOYSA-N 0 0 214.279 0.049 10 0 BCAERN CC(C)(NC(=S)NN)c1nccs1 ZINC000232536480 353113469 /nfs/dbraw/zinc/11/34/69/353113469.db2.gz PTRJREFPJIIBIR-UHFFFAOYSA-N 0 0 216.335 0.716 10 0 BCAERN Cc1cc(CNC(=S)NN)cs1 ZINC000307634567 353089389 /nfs/dbraw/zinc/08/93/89/353089389.db2.gz TVIGZGXRCRMQFZ-UHFFFAOYSA-N 0 0 201.320 0.894 10 0 BCAERN CCOC(=O)Cc1cc(=O)n2c(n1)CC[C@H]2C ZINC000536950974 323955692 /nfs/dbraw/zinc/95/56/92/323955692.db2.gz MWMHKFHUHFCHJC-MRVPVSSYSA-N 0 0 236.271 0.856 10 0 BCAERN CCCNC(=O)NC1=NC(=O)CS1 ZINC000307708731 353100030 /nfs/dbraw/zinc/10/00/30/353100030.db2.gz JZUDODLQRXMMQI-UHFFFAOYSA-N 0 0 201.251 0.325 10 0 BCAERN O=C1CCN(CCC2CCOCC2)C1=O ZINC000307743682 353123628 /nfs/dbraw/zinc/12/36/28/353123628.db2.gz MOYWQJHOGHBLHR-UHFFFAOYSA-N 0 0 211.261 0.605 10 0 BCAERN O[C@H]1CN(c2csc(Cl)n2)C[C@@H]1O ZINC000307746429 353125279 /nfs/dbraw/zinc/12/52/79/353125279.db2.gz VIJQLFMNNKQLTD-WHFBIAKZSA-N 0 0 220.681 0.338 10 0 BCAERN Cn1ncnc1CCNc1ncc(F)cn1 ZINC000301790698 180855331 /nfs/dbraw/zinc/85/53/31/180855331.db2.gz RBLCBVPHJMUHHF-UHFFFAOYSA-N 0 0 222.227 0.399 10 0 BCAERN O=C(N[C@@H]1CC[S@](=O)C1)C1CCC1 ZINC000307730894 353120553 /nfs/dbraw/zinc/12/05/53/353120553.db2.gz LTDFEJBFZPHRRU-OQPBUACISA-N 0 0 201.291 0.424 10 0 BCAERN C[C@@H]1C[C@H](NC(=O)[C@@H]2CC(F)(F)CN2)[C@@H](C)O1 ZINC000638943985 353144911 /nfs/dbraw/zinc/14/49/11/353144911.db2.gz MCVOQGXPWWRIMQ-HXFLIBJXSA-N 0 0 248.273 0.666 10 0 BCAERN CC1(C)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000085809334 188080395 /nfs/dbraw/zinc/08/03/95/188080395.db2.gz OGIHYJQOBLEXPP-JTQLQIEISA-N 0 0 232.283 0.622 10 0 BCAERN CNC(=O)[C@@H](N1CCCC1=O)C(C)(C)C ZINC000143244477 353156189 /nfs/dbraw/zinc/15/61/89/353156189.db2.gz FIDUYEGWYQOXKV-SECBINFHSA-N 0 0 212.293 0.770 10 0 BCAERN Cn1ncc(N)c1C(=O)NCCc1ccccc1 ZINC000002537241 188101021 /nfs/dbraw/zinc/10/10/21/188101021.db2.gz MUAJJVUMVSGQIR-UHFFFAOYSA-N 0 0 244.298 0.975 10 0 BCAERN CCN(C)c1ccc(S(N)(=O)=O)cc1N ZINC000037078316 188105099 /nfs/dbraw/zinc/10/50/99/188105099.db2.gz WRHBIAAGLWLKKF-UHFFFAOYSA-N 0 0 229.305 0.372 10 0 BCAERN CC(C)(CO)NS(=O)(=O)c1ccccc1N ZINC000035599470 188111400 /nfs/dbraw/zinc/11/14/00/188111400.db2.gz OEYGAWCMZNLJKL-UHFFFAOYSA-N 0 0 244.316 0.318 10 0 BCAERN CC(=O)NCCNC(=O)c1cccc(N)c1C ZINC000036746224 188112104 /nfs/dbraw/zinc/11/21/04/188112104.db2.gz UZYKLDGKNVSQDL-UHFFFAOYSA-N 0 0 235.287 0.443 10 0 BCAERN CC(=O)NCCNC(=O)Nc1cccc(N)c1 ZINC000036746595 188112531 /nfs/dbraw/zinc/11/25/31/188112531.db2.gz UDXVPJBUUAYVIQ-UHFFFAOYSA-N 0 0 236.275 0.526 10 0 BCAERN CC(=O)NCCNC(=O)c1c(C)cccc1N ZINC000036746219 188112932 /nfs/dbraw/zinc/11/29/32/188112932.db2.gz GMOYFUDOAGZAAI-UHFFFAOYSA-N 0 0 235.287 0.443 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N(CCO)C(C)C ZINC000036792883 188112933 /nfs/dbraw/zinc/11/29/33/188112933.db2.gz VCMACRVKEXHVDL-UHFFFAOYSA-N 0 0 239.319 0.880 10 0 BCAERN Cn1sc(=O)n(-c2ccc(F)cc2)c1=O ZINC000000102714 180876734 /nfs/dbraw/zinc/87/67/34/180876734.db2.gz YSRWHCMGAXQJDJ-UHFFFAOYSA-N 0 0 226.232 0.737 10 0 BCAERN CC(=O)N1CCC(Nc2ccn(C)n2)CC1 ZINC000037471815 188114291 /nfs/dbraw/zinc/11/42/91/188114291.db2.gz GYSBTVGKPHYFGH-UHFFFAOYSA-N 0 0 222.292 0.843 10 0 BCAERN CC(=O)CC(=O)N1CCC[C@H]1C(=O)NC1CC1 ZINC000037839250 188115184 /nfs/dbraw/zinc/11/51/84/188115184.db2.gz LZQWXFWSNJGOEQ-JTQLQIEISA-N 0 0 238.287 0.235 10 0 BCAERN Nc1cn(CO[C@H]2CCOC2)ccc1=O ZINC000309098391 538110350 /nfs/dbraw/zinc/11/03/50/538110350.db2.gz HSQFDIJUVJUCKE-QMMMGPOBSA-N 0 0 210.233 0.194 10 0 BCAERN Cc1c(N)ccc(=O)n1CCCCCO ZINC000309125199 538110421 /nfs/dbraw/zinc/11/04/21/538110421.db2.gz WBKQKABESIUZGZ-UHFFFAOYSA-N 0 0 210.277 0.902 10 0 BCAERN C[C@H]([NH3+])C(=O)N1CC[C@@]2(CC[C@@H](C(=O)[O-])C2)C1 ZINC000248377071 353188816 /nfs/dbraw/zinc/18/88/16/353188816.db2.gz FLVQVZMDVCUHKZ-YGOYTEALSA-N 0 0 240.303 0.437 10 0 BCAERN CCOC(=O)C(=O)N(CC)Cc1ccncc1 ZINC000042517135 188120568 /nfs/dbraw/zinc/12/05/68/188120568.db2.gz ZCHCMKVMLJGLIN-UHFFFAOYSA-N 0 0 236.271 0.993 10 0 BCAERN CC(=O)Nc1ccc(NC[C@@H](O)CO)cc1 ZINC000049819692 188125379 /nfs/dbraw/zinc/12/53/79/188125379.db2.gz ZEHZMIPXWAXCGF-LLVKDONJSA-N 0 0 224.260 0.410 10 0 BCAERN Cc1nc(N)sc1C(=O)N1CCOC[C@@H]1C ZINC000055171489 188127314 /nfs/dbraw/zinc/12/73/14/188127314.db2.gz FQKNEAOPATWPJN-LURJTMIESA-N 0 0 241.316 0.895 10 0 BCAERN CC(C)([NH3+])C(=O)N[C@@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070501445 188130225 /nfs/dbraw/zinc/13/02/25/188130225.db2.gz JFVBXXGADXPLEC-HTQZYQBOSA-N 0 0 228.292 0.483 10 0 BCAERN CC(=O)N1CCC[C@@H](c2cccc(C(N)=O)n2)C1 ZINC000072357003 188131933 /nfs/dbraw/zinc/13/19/33/188131933.db2.gz NRWLBGHLBCAVAH-SNVBAGLBSA-N 0 0 247.298 0.906 10 0 BCAERN CC(C)(C)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000077488271 188136021 /nfs/dbraw/zinc/13/60/21/188136021.db2.gz IPYPWCAPHZFGRY-SFYZADRCSA-N 0 0 228.292 0.435 10 0 BCAERN COC(=O)c1cnc(-c2cn[nH]c2)[nH]c1=O ZINC000309206471 538110928 /nfs/dbraw/zinc/11/09/28/538110928.db2.gz GGKSQSIBNUDZBV-UHFFFAOYSA-N 0 0 220.188 0.359 10 0 BCAERN CNC(=O)c1ccc(N)c(NC[C@H](O)C2CC2)c1 ZINC000103954722 188150956 /nfs/dbraw/zinc/15/09/56/188150956.db2.gz YILWXCWHLSIXHI-LBPRGKRZSA-N 0 0 249.314 0.811 10 0 BCAERN CC(C)[C@H]([NH3+])C(=O)NCC(C)(C)CCCO ZINC000226704755 188154810 /nfs/dbraw/zinc/15/48/10/188154810.db2.gz JPVKGIDABCEPBR-JTQLQIEISA-N 0 0 230.352 0.885 10 0 BCAERN CC(=O)OCC1(OC(C)=O)CCOCC1 ZINC000000492382 188158416 /nfs/dbraw/zinc/15/84/16/188158416.db2.gz QWMQZCGLGWKYLJ-UHFFFAOYSA-N 0 0 216.233 0.662 10 0 BCAERN COC[C@H](C)C(=O)N(C)C[C@H](C)C(=O)OC ZINC000103520432 188160245 /nfs/dbraw/zinc/16/02/45/188160245.db2.gz ZWTKKHGUYWBYMX-IUCAKERBSA-N 0 0 231.292 0.536 10 0 BCAERN Cc1cc(N)cc(NC(=O)[C@H]2CNC(=O)C2)c1 ZINC000638991846 353222983 /nfs/dbraw/zinc/22/29/83/353222983.db2.gz COCJORTYMOOOOM-MRVPVSSYSA-N 0 0 233.271 0.652 10 0 BCAERN CCOC(=O)[C@@H](C)N[C@H](C)C(=O)OCC ZINC000014516370 188167075 /nfs/dbraw/zinc/16/70/75/188167075.db2.gz AYAHWQXUCZEGLE-HTQZYQBOSA-N 0 0 217.265 0.479 10 0 BCAERN CCc1nccc(OC2CC2)c1S(N)(=O)=O ZINC000095713645 188147288 /nfs/dbraw/zinc/14/72/88/188147288.db2.gz FXFSHQOHCJPLDF-UHFFFAOYSA-N 0 0 242.300 0.833 10 0 BCAERN CC(C)(N)c1nc(C[C@@H]2CCCO2)no1 ZINC000040911373 188149429 /nfs/dbraw/zinc/14/94/29/188149429.db2.gz DJXVUIAYTDHRKC-ZETCQYMHSA-N 0 0 211.265 0.985 10 0 BCAERN CCn1ncc(Br)c1NN ZINC000126542133 353250803 /nfs/dbraw/zinc/25/08/03/353250803.db2.gz QCTRXNJSYHIKGC-UHFFFAOYSA-N 0 0 205.059 0.951 10 0 BCAERN Cc1csc(CNCc2cn(C)nn2)n1 ZINC000054860785 188178150 /nfs/dbraw/zinc/17/81/50/188178150.db2.gz ADDLEQQMJPZUJO-UHFFFAOYSA-N 0 0 223.305 0.870 10 0 BCAERN C=CC(=O)N1CCC[C@@H]1C(=O)N1CCOCC1 ZINC000037829521 188219015 /nfs/dbraw/zinc/21/90/15/188219015.db2.gz FHYYBFSBZIMVTK-SNVBAGLBSA-N 0 0 238.287 0.022 10 0 BCAERN C[C@@H](O)C(C)(C)N1C(=O)CSCC1=O ZINC000128541395 353292656 /nfs/dbraw/zinc/29/26/56/353292656.db2.gz YOBQRUMSJMYPBV-ZCFIWIBFSA-N 0 0 217.290 0.248 10 0 BCAERN C[C@@H]1CC[C@@H](NC(=O)CC(N)=S)C1 ZINC000129213686 353314776 /nfs/dbraw/zinc/31/47/76/353314776.db2.gz QCYSRGSBONIOHW-RNFRBKRXSA-N 0 0 200.307 0.967 10 0 BCAERN O=C1NCCN[C@@H]1c1ncc(Cl)s1 ZINC000223239477 353382351 /nfs/dbraw/zinc/38/23/51/353382351.db2.gz LYGPXAPFCZBHOI-YFKPBYRVSA-N 0 0 217.681 0.557 10 0 BCAERN CC1(Cn2cc(N)c(=O)[nH]c2=O)CCC1 ZINC000308999078 538117552 /nfs/dbraw/zinc/11/75/52/538117552.db2.gz QUKPIMPRYDIFKC-UHFFFAOYSA-N 0 0 209.249 0.721 10 0 BCAERN CCc1ncnc(N(C)C[C@H](O)COC)c1F ZINC000230355338 353489636 /nfs/dbraw/zinc/48/96/36/353489636.db2.gz XKMGHGDDJHYEOM-QMMMGPOBSA-N 0 0 243.282 0.622 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)NCC1CC1 ZINC000334511008 353489722 /nfs/dbraw/zinc/48/97/22/353489722.db2.gz RFANAIMCJQIKRU-SCZZXKLOSA-N 0 0 212.293 0.951 10 0 BCAERN Nc1cc(F)cc(NS(N)(=O)=O)c1 ZINC000229539390 353479250 /nfs/dbraw/zinc/47/92/50/353479250.db2.gz WEKRKDOLUAMOEW-UHFFFAOYSA-N 0 0 205.214 0.023 10 0 BCAERN CCn1c(C)nnc1CN[C@H]1C[C@H](O)C1(C)C ZINC000577862094 366089647 /nfs/dbraw/zinc/08/96/47/366089647.db2.gz WFHVELZHEGGRTD-UWVGGRQHSA-N 0 0 238.335 0.855 10 0 BCAERN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@H]1C ZINC000252427101 363241547 /nfs/dbraw/zinc/24/15/47/363241547.db2.gz XGRVNQWUEPFHCK-IWSPIJDZSA-N 0 0 201.266 0.959 10 0 BCAERN Cc1nc(CNC(=O)n2ccnc2)no1 ZINC000231848356 353659699 /nfs/dbraw/zinc/65/96/99/353659699.db2.gz VDJLYADSKAPWSZ-UHFFFAOYSA-N 0 0 207.193 0.332 10 0 BCAERN C/C=C/CCNc1ccc(C(N)=O)nn1 ZINC000080680302 188475278 /nfs/dbraw/zinc/47/52/78/188475278.db2.gz XRLDGYLHDJHQHY-NSCUHMNNSA-N 0 0 206.249 0.954 10 0 BCAERN CCOC(=O)CCC(=O)N1CCCC[C@@H]1CO ZINC000035215489 188466737 /nfs/dbraw/zinc/46/67/37/188466737.db2.gz SGHBJGJJNLGJBM-SNVBAGLBSA-N 0 0 243.303 0.703 10 0 BCAERN Nc1cc(S(N)(=O)=O)ccc1NCC1CC1 ZINC000036926799 188468356 /nfs/dbraw/zinc/46/83/56/188468356.db2.gz PAOQMMYKPPTNKD-UHFFFAOYSA-N 0 0 241.316 0.738 10 0 BCAERN CC(=O)CC(=O)N[C@@H](CO)Cc1ccccc1 ZINC000036456966 188468593 /nfs/dbraw/zinc/46/85/93/188468593.db2.gz KCZGKVFZYZBQRJ-GFCCVEGCSA-N 0 0 235.283 0.685 10 0 BCAERN Cc1cc(NC[C@H]2COCC[NH2+]2)c(C#N)cn1 ZINC000399027850 353691021 /nfs/dbraw/zinc/69/10/21/353691021.db2.gz ICUSFLQESCYNKQ-NSHDSACASA-N 0 0 232.287 0.084 10 0 BCAERN COCc1c(CO)nnn1-c1ccccc1OC ZINC000062247576 188486148 /nfs/dbraw/zinc/48/61/48/188486148.db2.gz XPVKIMXOEJAVMP-UHFFFAOYSA-N 0 0 249.270 0.915 10 0 BCAERN CC(=O)N[C@@H]1[C@@H](c2ccccc2C)C[C@@H](O)[C@H]1O ZINC000096296147 188500535 /nfs/dbraw/zinc/50/05/35/188500535.db2.gz MBYRYQZHCWGQIJ-AAVRWANBSA-N 0 0 249.310 0.709 10 0 BCAERN [NH3+][C@@H]1CCCN(c2nc(C(=O)[O-])co2)C1 ZINC000165867493 353759161 /nfs/dbraw/zinc/75/91/61/353759161.db2.gz RUUUGWVRMJKVDF-ZCFIWIBFSA-N 0 0 211.221 0.300 10 0 BCAERN CC(C)(C)[C@H](O)CN1C(=O)CCCC1=O ZINC000044186206 188507041 /nfs/dbraw/zinc/50/70/41/188507041.db2.gz DHUJUTIVEDNSAP-MRVPVSSYSA-N 0 0 213.277 0.933 10 0 BCAERN CC(=O)Nc1ccc2nnc(Cl)n2n1 ZINC000165902389 354005724 /nfs/dbraw/zinc/00/57/24/354005724.db2.gz LYWGMZYNPZKUIG-UHFFFAOYSA-N 0 0 211.612 0.736 10 0 BCAERN CN1C(=O)N[C@]2(C[C@@H]2c2ccco2)C1=O ZINC000064475183 188542937 /nfs/dbraw/zinc/54/29/37/188542937.db2.gz IHSPGOFCJNRXIT-LDWIPMOCSA-N 0 0 206.201 0.687 10 0 BCAERN COC[C@H](O)CN[C@H](C)c1ncc(C)o1 ZINC000230643662 363316294 /nfs/dbraw/zinc/31/62/94/363316294.db2.gz XOIOQWODQSOZLO-RKDXNWHRSA-N 0 0 214.265 0.641 10 0 BCAERN COC(C)(C)CCSC[C@H](O)CO ZINC000231033579 363336019 /nfs/dbraw/zinc/33/60/19/363336019.db2.gz BYUSVMRIBVSPFS-MRVPVSSYSA-N 0 0 208.323 0.888 10 0 BCAERN C[C@@H]1CN(C)CCN1C(=O)[C@@]1(O)CCSC1 ZINC000335896381 259452369 /nfs/dbraw/zinc/45/23/69/259452369.db2.gz OCLZJNJGUTYVFU-MWLCHTKSSA-N 0 0 244.360 0.017 10 0 BCAERN Cn1cnnc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000178622244 366148269 /nfs/dbraw/zinc/14/82/69/366148269.db2.gz WHRARSUYDWAOQV-SNVBAGLBSA-N 0 0 221.308 0.095 10 0 BCAERN N[C@@H](C(=O)N1CCn2ccnc2C1)C(F)(F)F ZINC000334685057 354431013 /nfs/dbraw/zinc/43/10/13/354431013.db2.gz UKCFSUNFUSWNOV-ZETCQYMHSA-N 0 0 248.208 0.115 10 0 BCAERN CC[C@H](CO)N(C)Cc1nnnn1C(C)C ZINC000345888187 354797678 /nfs/dbraw/zinc/79/76/78/354797678.db2.gz PQNVLXGIGSLWPO-SECBINFHSA-N 0 0 227.312 0.457 10 0 BCAERN COC(=O)[C@H](N[C@H]1CCO[C@@H]1C)C1CC1 ZINC000234542499 363423673 /nfs/dbraw/zinc/42/36/73/363423673.db2.gz UMSNKZKXWWILAB-FKTZTGRPSA-N 0 0 213.277 0.705 10 0 BCAERN CCC[C@H](NC(=O)C1([NH3+])CCCC1)C(=O)[O-] ZINC000040483071 358491892 /nfs/dbraw/zinc/49/18/92/358491892.db2.gz MQNJMLSXDQGIKH-QMMMGPOBSA-N 0 0 228.292 0.627 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]([NH3+])C(C)(C)C)C(=O)[O-] ZINC000040483111 358492043 /nfs/dbraw/zinc/49/20/43/358492043.db2.gz DOOHMGGMPJWZIK-JGVFFNPUSA-N 0 0 230.308 0.729 10 0 BCAERN CC[C@H](O)[C@H](NC(C)=O)P(=O)(OC)OC ZINC000584602547 491069895 /nfs/dbraw/zinc/06/98/95/491069895.db2.gz OLXXRRXLENXXCN-JGVFFNPUSA-N 0 0 239.208 0.705 10 0 BCAERN CCNC(=S)N[C@@H]1CO[C@H](C)[C@@H]1C ZINC000405815374 355313525 /nfs/dbraw/zinc/31/35/25/355313525.db2.gz YLNACCVWUUWVFS-XLPZGREQSA-N 0 0 202.323 0.894 10 0 BCAERN N#Cc1nccc(N2CCn3ccnc3C2)n1 ZINC000383817123 355365153 /nfs/dbraw/zinc/36/51/53/355365153.db2.gz WEZRECMQHIDSKA-UHFFFAOYSA-N 0 0 226.243 0.565 10 0 BCAERN NC(=[NH2+])Nc1cc(C(=O)[O-])ccc1CCO ZINC000003591734 181190675 /nfs/dbraw/zinc/19/06/75/181190675.db2.gz XAOFJRFYOBZCFY-UHFFFAOYSA-N 0 0 223.232 0.225 10 0 BCAERN CCn1c(C)nnc1CN(C)CCCCO ZINC000349946519 355533488 /nfs/dbraw/zinc/53/34/88/355533488.db2.gz QGFFQRCZJUUICS-UHFFFAOYSA-N 0 0 226.324 0.811 10 0 BCAERN N#Cc1nccc(OC(F)(F)F)c1C(N)=O ZINC000390352863 355512216 /nfs/dbraw/zinc/51/22/16/355512216.db2.gz PSXHBNLWLBCFDM-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN CCC[C@H](C[NH2+][C@@H]1CCNC1=O)OC ZINC000639302438 355647780 /nfs/dbraw/zinc/64/77/80/355647780.db2.gz FLEPUSIAKJSSIF-RKDXNWHRSA-N 0 0 200.282 0.280 10 0 BCAERN COc1cc(CN[C@@H]2CCNC2=O)sn1 ZINC000639302397 355647840 /nfs/dbraw/zinc/64/78/40/355647840.db2.gz FDXWJAWXEQLHOZ-SSDOTTSWSA-N 0 0 227.289 0.130 10 0 BCAERN CN(CC1CC1)S(=O)(=O)[C@@H]1CCCOC1 ZINC000336008970 134050393 /nfs/dbraw/zinc/05/03/93/134050393.db2.gz WOXZVRMSLLMBMP-SNVBAGLBSA-N 0 0 233.333 0.837 10 0 BCAERN Nc1nc(-c2csnn2)nc(=S)[nH]1 ZINC000137324763 355770389 /nfs/dbraw/zinc/77/03/89/355770389.db2.gz WGLCZEUVUXHLSF-UHFFFAOYSA-N 0 0 212.263 0.261 10 0 BCAERN C[C@@H]1CCCN1S(=O)(=O)c1cc[nH]n1 ZINC000223393572 355854035 /nfs/dbraw/zinc/85/40/35/355854035.db2.gz JBIWYFRZIURSLV-SSDOTTSWSA-N 0 0 215.278 0.583 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2CCCO2)CC[C@@H]1O ZINC000127099340 324745640 /nfs/dbraw/zinc/74/56/40/324745640.db2.gz ZDIHLXMDXGJYMC-GUBZILKMSA-N 0 0 213.277 0.395 10 0 BCAERN CCOc1cccnc1S(N)(=O)=O ZINC000160318377 355878861 /nfs/dbraw/zinc/87/88/61/355878861.db2.gz YJUIXJQTQUNKNG-UHFFFAOYSA-N 0 0 202.235 0.128 10 0 BCAERN NC(=O)C1CCN(C(=O)c2ccncc2)CC1 ZINC000026535194 181216909 /nfs/dbraw/zinc/21/69/09/181216909.db2.gz LRRZZPOZKGJOKB-UHFFFAOYSA-N 0 0 233.271 0.419 10 0 BCAERN O=C(N1CCC(O)(O)C(F)(F)C1)C(F)(F)F ZINC000113240293 355888402 /nfs/dbraw/zinc/88/84/02/355888402.db2.gz DXQBGULQEWGIAP-UHFFFAOYSA-N 0 0 249.135 0.097 10 0 BCAERN COCC1(O)CN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)C1 ZINC000384021691 356007631 /nfs/dbraw/zinc/00/76/31/356007631.db2.gz YYUHHDLXNGENMP-ILWJIGKKSA-N 0 0 225.288 0.252 10 0 BCAERN NC(=O)C[NH2+]Cc1ccc(-n2cccn2)cc1 ZINC000035046277 181235574 /nfs/dbraw/zinc/23/55/74/181235574.db2.gz RQBXFDCDKXRLLY-UHFFFAOYSA-N 0 0 230.271 0.447 10 0 BCAERN NC(=O)CNS(=O)(=O)c1ccccc1Cl ZINC000008058063 181235874 /nfs/dbraw/zinc/23/58/74/181235874.db2.gz ABKPRHDNORTELO-UHFFFAOYSA-N 0 0 248.691 0.104 10 0 BCAERN NC(=O)CNc1ccc(Cl)cc1C(N)=S ZINC000052857295 181236528 /nfs/dbraw/zinc/23/65/28/181236528.db2.gz FEEOETCWQAFBBE-UHFFFAOYSA-N 0 0 243.719 0.871 10 0 BCAERN NC(=O)CNc1ccc(C(N)=S)c(Cl)c1 ZINC000061848838 181236992 /nfs/dbraw/zinc/23/69/92/181236992.db2.gz QYSZOJVPODEWFE-UHFFFAOYSA-N 0 0 243.719 0.871 10 0 BCAERN NC(=O)CNc1ccc(N)cc1Br ZINC000043601685 181237145 /nfs/dbraw/zinc/23/71/45/181237145.db2.gz MADOXHKSSUEBCR-UHFFFAOYSA-N 0 0 244.092 0.929 10 0 BCAERN NC(=O)COc1ccc(C(N)=S)cc1 ZINC000019481199 181237863 /nfs/dbraw/zinc/23/78/63/181237863.db2.gz CFSWSRNUBOKFGT-UHFFFAOYSA-N 0 0 210.258 0.185 10 0 BCAERN NC(=O)COC(=O)c1cc(N)c(F)cc1F ZINC000041042454 181238253 /nfs/dbraw/zinc/23/82/53/181238253.db2.gz WQICMPSFJHYHSN-UHFFFAOYSA-N 0 0 230.170 0.189 10 0 BCAERN NC(=O)COc1cccc2c1NCCC2 ZINC000019965306 181239466 /nfs/dbraw/zinc/23/94/66/181239466.db2.gz DHKUYQRYUCCWKR-UHFFFAOYSA-N 0 0 206.245 0.909 10 0 BCAERN NC(=O)CSc1nc2ccc(N)cc2o1 ZINC000042142668 181240597 /nfs/dbraw/zinc/24/05/97/181240597.db2.gz UNBHLLBXHJSQSY-UHFFFAOYSA-N 0 0 223.257 0.987 10 0 BCAERN NC(=O)CCNC(=O)c1cccc(F)c1N ZINC000054207668 181225446 /nfs/dbraw/zinc/22/54/46/181225446.db2.gz VWCJUXWOYRMUMZ-UHFFFAOYSA-N 0 0 225.223 0.013 10 0 BCAERN NC(=O)CCNc1cc2c(cc1N)OCCO2 ZINC000036747124 181226728 /nfs/dbraw/zinc/22/67/28/181226728.db2.gz MRGJZQGWVVYJEN-UHFFFAOYSA-N 0 0 237.259 0.327 10 0 BCAERN NC(=O)CCNc1ncnc2ccccc21 ZINC000037715778 181226996 /nfs/dbraw/zinc/22/69/96/181226996.db2.gz ZRHCARHSTIBVPN-UHFFFAOYSA-N 0 0 216.244 0.917 10 0 BCAERN NC(=O)CC[S@](=O)c1ccccc1N ZINC000048758750 181227501 /nfs/dbraw/zinc/22/75/01/181227501.db2.gz GLLCLCBGLLOHPO-CQSZACIVSA-N 0 0 212.274 0.252 10 0 BCAERN NC(=O)CN1CCCC[C@H]1c1cn[nH]c1 ZINC000114201815 181231964 /nfs/dbraw/zinc/23/19/64/181231964.db2.gz ATPSQMRXRDHNHG-VIFPVBQESA-N 0 0 208.265 0.422 10 0 BCAERN NC(=O)C[C@H](N)C(=O)Nc1ccc(F)c(F)c1 ZINC000037623100 181244993 /nfs/dbraw/zinc/24/49/93/181244993.db2.gz XMMKPXPSVVGVGG-QMMMGPOBSA-N 0 0 243.213 0.106 10 0 BCAERN NC(=O)Cn1ccc2cc(CO)ccc21 ZINC000020494324 181248075 /nfs/dbraw/zinc/24/80/75/181248075.db2.gz ZMLHHNRNVWQCHZ-UHFFFAOYSA-N 0 0 204.229 0.619 10 0 BCAERN NC(=O)NC(=O)CCSc1ccccc1N ZINC000037035215 181254770 /nfs/dbraw/zinc/25/47/70/181254770.db2.gz SCYMMOCHJGIDQH-UHFFFAOYSA-N 0 0 239.300 0.946 10 0 BCAERN NC(=O)NC(=O)COc1cccc(C=O)c1 ZINC000019506630 181255522 /nfs/dbraw/zinc/25/55/22/181255522.db2.gz LANZQIVNLAERMD-UHFFFAOYSA-N 0 0 222.200 0.073 10 0 BCAERN NC(=O)NCC(=O)OCc1ccccc1 ZINC000141534661 181256471 /nfs/dbraw/zinc/25/64/71/181256471.db2.gz ZTQBGVMLHBDHEH-UHFFFAOYSA-N 0 0 208.217 0.398 10 0 BCAERN NC(=O)[C@@H](Nc1ccccc1)[C@@H]1CCOC1 ZINC000037941842 181266650 /nfs/dbraw/zinc/26/66/50/181266650.db2.gz ZENCNUBJYRCATC-KOLCDFICSA-N 0 0 220.272 0.989 10 0 BCAERN NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc(N)c1 ZINC000019230630 181269546 /nfs/dbraw/zinc/26/95/46/181269546.db2.gz SCGWZOYMLNVHBX-JTQLQIEISA-N 0 0 248.286 0.750 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])c1ccncc1Br ZINC000216541525 356392725 /nfs/dbraw/zinc/39/27/25/356392725.db2.gz QLAUOGVCMMHRDC-ZCFIWIBFSA-N 0 0 231.049 0.929 10 0 BCAERN C[C@H]1CN(CC(=O)c2ccc[nH]2)CCO1 ZINC000035224564 356420714 /nfs/dbraw/zinc/42/07/14/356420714.db2.gz NSPKJOWTLROERZ-VIFPVBQESA-N 0 0 208.261 0.918 10 0 BCAERN CN(C)Nc1cnn(C)c(=O)c1Br ZINC000167866179 356453661 /nfs/dbraw/zinc/45/36/61/356453661.db2.gz XVWGHLMSARFZMJ-UHFFFAOYSA-N 0 0 247.096 0.431 10 0 BCAERN NC(=O)[C@H](N)c1cc(Cl)c2c(c1)OCCO2 ZINC000037460153 181276788 /nfs/dbraw/zinc/27/67/88/181276788.db2.gz RRPJJBBPNJRNPO-MRVPVSSYSA-N 0 0 242.662 0.596 10 0 BCAERN CCN1CN(C(=O)[C@H]2CC[C@H](C)O2)CC1=O ZINC000190573987 356444572 /nfs/dbraw/zinc/44/45/72/356444572.db2.gz ZGRDKFOCJUXQAT-DTWKUNHWSA-N 0 0 226.276 0.202 10 0 BCAERN Nc1n[nH]c(SCc2cnccn2)n1 ZINC000035286890 356481359 /nfs/dbraw/zinc/48/13/59/356481359.db2.gz VEQVZIVZYIUGHZ-UHFFFAOYSA-N 0 0 208.250 0.469 10 0 BCAERN NC(=O)[C@H]1CCCCN1C(=O)c1cccc(N)c1 ZINC000037799388 181279924 /nfs/dbraw/zinc/27/99/24/181279924.db2.gz ICKITBIBEOWRJG-LLVKDONJSA-N 0 0 247.298 0.749 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)CNc1ccccc1 ZINC000037635128 181280468 /nfs/dbraw/zinc/28/04/68/181280468.db2.gz JYGMWJKXMFQRLH-LLVKDONJSA-N 0 0 247.298 0.575 10 0 BCAERN NC(=O)[C@H]1CCCN1Cc1cccnc1N ZINC000052718280 181282736 /nfs/dbraw/zinc/28/27/36/181282736.db2.gz XFCZZQHKIDUBMG-SECBINFHSA-N 0 0 220.276 0.114 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccc(N)cn1 ZINC000020294131 181282741 /nfs/dbraw/zinc/28/27/41/181282741.db2.gz IXOZRZXHKQOREW-MRVPVSSYSA-N 0 0 206.249 0.118 10 0 BCAERN NC(=O)[C@H]1CCCN1c1cccc(F)c1N ZINC000037419119 181282825 /nfs/dbraw/zinc/28/28/25/181282825.db2.gz OOGPJQMVJGKBPI-SECBINFHSA-N 0 0 223.251 0.862 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)Cc2cn[nH]c2)O1 ZINC000087924130 491093257 /nfs/dbraw/zinc/09/32/57/491093257.db2.gz RXJUVQCODSVOBF-PSASIEDQSA-N 0 0 223.276 0.936 10 0 BCAERN NC(=O)[C@H]1COCCN1CC1CCCCC1 ZINC000092228619 181283872 /nfs/dbraw/zinc/28/38/72/181283872.db2.gz FIMCMMALNLANNB-LLVKDONJSA-N 0 0 226.320 0.753 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N(C)Cc2cn[nH]c2)O1 ZINC000087924133 491093265 /nfs/dbraw/zinc/09/32/65/491093265.db2.gz RXJUVQCODSVOBF-WPRPVWTQSA-N 0 0 223.276 0.936 10 0 BCAERN NC(=O)c1c(N)nc(Cl)nc1Cl ZINC000098177705 181286340 /nfs/dbraw/zinc/28/63/40/181286340.db2.gz YMLKQABGWVTDJK-UHFFFAOYSA-N 0 0 207.020 0.465 10 0 BCAERN CCC(F)(F)CN1CCC[C@](O)(C(N)=O)C1 ZINC000639637598 356550554 /nfs/dbraw/zinc/55/05/54/356550554.db2.gz DXMSGBWYHBWCNU-SECBINFHSA-N 0 0 236.262 0.344 10 0 BCAERN NC(=O)c1c(C=O)nccc1OC1CC1 ZINC000095741813 181287432 /nfs/dbraw/zinc/28/74/32/181287432.db2.gz QUQWOBGSTOQGLR-UHFFFAOYSA-N 0 0 206.201 0.534 10 0 BCAERN CNC(=O)[C@@H]1CC[C@H](C(=O)OC(C)(C)C)NC1 ZINC000675050731 538472902 /nfs/dbraw/zinc/47/29/02/538472902.db2.gz LSJRTQSZVVWHLJ-RKDXNWHRSA-N 0 0 242.319 0.442 10 0 BCAERN Cc1cc(C)c(C(=O)N2CCNC(=O)[C@H]2C)[nH]1 ZINC000153548236 363544590 /nfs/dbraw/zinc/54/45/90/363544590.db2.gz SUXRADLLDQYOQF-SECBINFHSA-N 0 0 235.287 0.592 10 0 BCAERN Cn1cc(C(=O)CNC(=O)CC2CC2)cn1 ZINC000675055666 538476342 /nfs/dbraw/zinc/47/63/42/538476342.db2.gz YZYFXSIUWDQSNW-UHFFFAOYSA-N 0 0 221.260 0.519 10 0 BCAERN CCOC(=O)[C@H]1CC[C@@H](C(=O)N(C)C)CN1 ZINC000675056570 538478767 /nfs/dbraw/zinc/47/87/67/538478767.db2.gz SAOVTKQBUXAROX-RKDXNWHRSA-N 0 0 228.292 0.006 10 0 BCAERN O=C([O-])[C@H]1CC[C@@H](C2CCOCC2)C[NH2+]1 ZINC000675059555 538484534 /nfs/dbraw/zinc/48/45/34/538484534.db2.gz IVLGMEVWJSHEDS-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN OCCN1CCC[C@@H]([NH2+]Cc2cccnc2)C1 ZINC000384508346 356662879 /nfs/dbraw/zinc/66/28/79/356662879.db2.gz SAKKPYFXLPPLSO-CYBMUJFWSA-N 0 0 235.331 0.628 10 0 BCAERN OCCN1CCC[C@H]([NH2+]Cc2cccnc2)C1 ZINC000384508347 356662990 /nfs/dbraw/zinc/66/29/90/356662990.db2.gz SAKKPYFXLPPLSO-ZDUSSCGKSA-N 0 0 235.331 0.628 10 0 BCAERN C[C@@H](NC(=O)C1CCCC1)C(N)=S ZINC000040351763 356651953 /nfs/dbraw/zinc/65/19/53/356651953.db2.gz PGDXBJZVSFIZLZ-ZCFIWIBFSA-N 0 0 200.307 0.967 10 0 BCAERN CSC[C@H]1[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068772 538496946 /nfs/dbraw/zinc/49/69/46/538496946.db2.gz SPRKSIBNVPMCRA-ZCFIWIBFSA-N 0 0 242.304 0.374 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@H]12 ZINC000675068537 538496966 /nfs/dbraw/zinc/49/69/66/538496966.db2.gz BIRDAECCBDABLF-XFWSIPNHSA-N 0 0 241.287 0.073 10 0 BCAERN O=c1c(-c2ccsc2)cnc2n1[C@@H](O)CN2 ZINC000675062584 538488608 /nfs/dbraw/zinc/48/86/08/538488608.db2.gz IMAWPUIVQDFZLS-QMMMGPOBSA-N 0 0 235.268 0.888 10 0 BCAERN CCCCc1cnc2n(c1=O)[C@H](O)CN2 ZINC000675062296 538488662 /nfs/dbraw/zinc/48/86/62/538488662.db2.gz BAFGXXDCNBIGEJ-MRVPVSSYSA-N 0 0 209.249 0.502 10 0 BCAERN O=Cc1ccc(N2CCC[C@@H](O)C2)cn1 ZINC000675064508 538491168 /nfs/dbraw/zinc/49/11/68/538491168.db2.gz MAINQWXWVMMCES-LLVKDONJSA-N 0 0 206.245 0.855 10 0 BCAERN COC(=O)c1cnc(Cn2ccc(C=O)n2)cn1 ZINC000675066620 538492586 /nfs/dbraw/zinc/49/25/86/538492586.db2.gz SRELJLNLFUHREG-UHFFFAOYSA-N 0 0 246.226 0.321 10 0 BCAERN O=Cc1ccn(-c2ccnc(C(=O)[O-])c2)n1 ZINC000675067292 538493650 /nfs/dbraw/zinc/49/36/50/538493650.db2.gz DYUPBGWDRUMDRU-UHFFFAOYSA-N 0 0 217.184 0.778 10 0 BCAERN O=Cc1cc(-n2ccc(C(=O)[O-])n2)ccn1 ZINC000675067293 538493768 /nfs/dbraw/zinc/49/37/68/538493768.db2.gz FAKBROYEOUXNHG-UHFFFAOYSA-N 0 0 217.184 0.778 10 0 BCAERN COC(=O)[C@@H]1CCN(c2ncccc2C=O)C1 ZINC000675067839 538495335 /nfs/dbraw/zinc/49/53/35/538495335.db2.gz KKYPQLGGMWHVJY-SECBINFHSA-N 0 0 234.255 0.893 10 0 BCAERN CN(CC[C@@H]1CCCCNC1=O)S(C)(=O)=O ZINC000675067941 538495654 /nfs/dbraw/zinc/49/56/54/538495654.db2.gz PBYBPXCTPPRBAW-VIFPVBQESA-N 0 0 248.348 0.184 10 0 BCAERN NC(=O)N[C@@H](C(N)=S)c1ccccc1 ZINC000040362184 356670095 /nfs/dbraw/zinc/67/00/95/356670095.db2.gz OOVJTGFEJQWBHP-SSDOTTSWSA-N 0 0 209.274 0.682 10 0 BCAERN COCC(=O)N[C@@H]1C[C@@H]2C[C@@H](CO)C[C@@H]12 ZINC000675070167 538499751 /nfs/dbraw/zinc/49/97/51/538499751.db2.gz MVWGONGXBKZIHF-UTINFBMNSA-N 0 0 213.277 0.156 10 0 BCAERN CCOC(=O)C[C@@H]([S@@](N)=O)C(F)(F)F ZINC000675071423 538502664 /nfs/dbraw/zinc/50/26/64/538502664.db2.gz LHIWUBQLAGTKNW-DPSISAMASA-N 0 0 233.211 0.493 10 0 BCAERN CCOC(=O)C[C@@H]([S@](N)=O)C(F)(F)F ZINC000675071424 538502722 /nfs/dbraw/zinc/50/27/22/538502722.db2.gz LHIWUBQLAGTKNW-HTUGYGQCSA-N 0 0 233.211 0.493 10 0 BCAERN N[S@@](=O)[C@@H]1CCCN(C(=O)C2CCCC2)C1 ZINC000675072175 538503289 /nfs/dbraw/zinc/50/32/89/538503289.db2.gz ZTEDLZVSZYNOSY-HWPZZCPQSA-N 0 0 244.360 0.790 10 0 BCAERN COCCC(=O)NCc1csc(N)n1 ZINC000675073409 538505876 /nfs/dbraw/zinc/50/58/76/538505876.db2.gz OTUHPCKMCTYQEQ-UHFFFAOYSA-N 0 0 215.278 0.378 10 0 BCAERN COCCNCc1c(OC)nsc1OC ZINC000675075049 538508338 /nfs/dbraw/zinc/50/83/38/538508338.db2.gz FLHXOOLYDHJAAL-UHFFFAOYSA-N 0 0 232.305 0.896 10 0 BCAERN CC1(C)[NH2+]CCCn2c(C(=O)[O-])nnc21 ZINC000675068957 538497752 /nfs/dbraw/zinc/49/77/52/538497752.db2.gz UIQNGYCYLQLZLB-UHFFFAOYSA-N 0 0 210.237 0.205 10 0 BCAERN COC(=O)[C@@H]1CCN(c2cc(C=O)ccn2)C1 ZINC000675069370 538498640 /nfs/dbraw/zinc/49/86/40/538498640.db2.gz WNITVHJTQWVOPD-SNVBAGLBSA-N 0 0 234.255 0.893 10 0 BCAERN C[C@@H](O)Cn1c2cc(N)ccc2oc1=O ZINC000083676780 538516063 /nfs/dbraw/zinc/51/60/63/538516063.db2.gz JNMCWNYBKDENAU-ZCFIWIBFSA-N 0 0 208.217 0.558 10 0 BCAERN C[C@@H](O)Cn1c2ccc(N)cc2oc1=O ZINC000083676804 538516853 /nfs/dbraw/zinc/51/68/53/538516853.db2.gz AJRJPGKRAFSRAG-ZCFIWIBFSA-N 0 0 208.217 0.558 10 0 BCAERN COC[C@H](O)c1cnnn1CCCF ZINC000675079198 538517447 /nfs/dbraw/zinc/51/74/47/538517447.db2.gz AOEIKSNMLONNGF-QMMMGPOBSA-N 0 0 203.217 0.318 10 0 BCAERN CCOC(=O)[C@@H]1O[C@]12CCO[C@H](C)C2 ZINC000084324704 538530766 /nfs/dbraw/zinc/53/07/66/538530766.db2.gz GRDFFKJZHOINPR-WEDXCCLWSA-N 0 0 200.234 0.886 10 0 BCAERN NS(=O)(=O)[C@@H]1CCO[C@]2(CCSC2)C1 ZINC000086904931 538561561 /nfs/dbraw/zinc/56/15/61/538561561.db2.gz SHYWVIKVDUWSID-HTQZYQBOSA-N 0 0 237.346 0.330 10 0 BCAERN CN1CCO[C@@H](Cn2cc(Cl)c(N)n2)C1 ZINC000086005882 538549552 /nfs/dbraw/zinc/54/95/52/538549552.db2.gz GAVLQBNQEUPXAK-SSDOTTSWSA-N 0 0 230.699 0.449 10 0 BCAERN Cc1cc(=O)n(CCCCCO)cc1N ZINC000086237611 538553451 /nfs/dbraw/zinc/55/34/51/538553451.db2.gz HRBHLFMIMQICDX-UHFFFAOYSA-N 0 0 210.277 0.902 10 0 BCAERN Nc1cn(Cc2ccncc2Cl)nn1 ZINC000086491309 538554790 /nfs/dbraw/zinc/55/47/90/538554790.db2.gz QRUDKMCKGDGTIK-UHFFFAOYSA-N 0 0 209.640 0.957 10 0 BCAERN Cc1nccn1[C@H]1CC[C@]([NH3+])(C(=O)[O-])C1 ZINC000086626627 538557390 /nfs/dbraw/zinc/55/73/90/538557390.db2.gz HMDSXZCKDQSDSZ-WCBMZHEXSA-N 0 0 209.249 0.699 10 0 BCAERN CCCC(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1 ZINC000173881368 535340888 /nfs/dbraw/zinc/34/08/88/535340888.db2.gz AUVKAMPGQQBLCS-NEPJUHHUSA-N 0 0 240.347 0.966 10 0 BCAERN CC(C)n1ncnc1Cn1ccc(N)n1 ZINC000083978503 538525597 /nfs/dbraw/zinc/52/55/97/538525597.db2.gz SHOCCHHEUHMJLM-UHFFFAOYSA-N 0 0 206.253 0.686 10 0 BCAERN O=Cc1ccc(N2CCS(=O)CC2)nc1 ZINC000087717744 538569432 /nfs/dbraw/zinc/56/94/32/538569432.db2.gz XIZOXIYKLPGFBY-UHFFFAOYSA-N 0 0 224.285 0.463 10 0 BCAERN O=Cc1ccc(N2CCC(O)CC2)nc1 ZINC000087717448 538569593 /nfs/dbraw/zinc/56/95/93/538569593.db2.gz MFWFEYPVJMAMOQ-UHFFFAOYSA-N 0 0 206.245 0.855 10 0 BCAERN CCOC(=O)c1noc(Cn2ccnc2)n1 ZINC000314455243 538592997 /nfs/dbraw/zinc/59/29/97/538592997.db2.gz KADMIMARWPXACZ-UHFFFAOYSA-N 0 0 222.204 0.491 10 0 BCAERN Nc1nc(Cl)nc(-c2ccnnc2)n1 ZINC000132694015 538599260 /nfs/dbraw/zinc/59/92/60/538599260.db2.gz HYBKUOCJOAEOKS-UHFFFAOYSA-N 0 0 208.612 0.564 10 0 BCAERN Cc1nc(CS(N)(=O)=O)sc1C ZINC000087397338 538566395 /nfs/dbraw/zinc/56/63/95/538566395.db2.gz MYCBTPVWGYIWBU-UHFFFAOYSA-N 0 0 206.292 0.548 10 0 BCAERN [NH3+]CCCC[C@H](C(=O)[O-])[C@@H]1CCOC1 ZINC000128623602 538567134 /nfs/dbraw/zinc/56/71/34/538567134.db2.gz KEVZWJYYGXHEEO-BDAKNGLRSA-N 0 0 201.266 0.853 10 0 BCAERN COC(=O)C(F)(F)[C@H](N)c1ccncc1 ZINC000095672971 538610777 /nfs/dbraw/zinc/61/07/77/538610777.db2.gz CIZIJMQCXPYOPN-SSDOTTSWSA-N 0 0 216.187 0.890 10 0 BCAERN N[C@@]1(c2nnn[n-]2)CC[N@H+](Cc2ccccc2)C1 ZINC000040396984 356754509 /nfs/dbraw/zinc/75/45/09/356754509.db2.gz PVLOPNZHHIQYPF-LBPRGKRZSA-N 0 0 244.302 0.260 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)N[C@@H](C)C(C)C ZINC000154913923 538687799 /nfs/dbraw/zinc/68/77/99/538687799.db2.gz BOUQKGSEPGMJDU-VHSXEESVSA-N 0 0 241.335 0.951 10 0 BCAERN Nc1nc(N)nc([C@@H]2CCCCS2)n1 ZINC000160437976 356973520 /nfs/dbraw/zinc/97/35/20/356973520.db2.gz LWHIJQCLRIFQQB-YFKPBYRVSA-N 0 0 211.294 0.994 10 0 BCAERN NN[C@H](c1cncnc1)[C@@H]1CCSC1 ZINC000129814540 356975075 /nfs/dbraw/zinc/97/50/75/356975075.db2.gz HWHKUQFELFCSMM-APPZFPTMSA-N 0 0 210.306 0.734 10 0 BCAERN Cc1nc(Br)cc(NCC(N)=O)n1 ZINC000160528282 357035975 /nfs/dbraw/zinc/03/59/75/357035975.db2.gz ARAJPFHSTHLGTA-UHFFFAOYSA-N 0 0 245.080 0.445 10 0 BCAERN CNC(=O)CNc1cc(Br)ncn1 ZINC000160562651 357070997 /nfs/dbraw/zinc/07/09/97/357070997.db2.gz XWJIKNSVOLZBQP-UHFFFAOYSA-N 0 0 245.080 0.397 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1cn[nH]c1 ZINC000040445256 357139513 /nfs/dbraw/zinc/13/95/13/357139513.db2.gz YIHNIGLKYKPTCP-BDAKNGLRSA-N 0 0 209.249 0.443 10 0 BCAERN NC(=S)CN1C(=O)[C@@H]2CCC[C@H]2C1=O ZINC000160646045 357156364 /nfs/dbraw/zinc/15/63/64/357156364.db2.gz HWWRHFHSIFQDHH-PHDIDXHHSA-N 0 0 212.274 0.058 10 0 BCAERN Cc1nc(C(=O)N2CC(n3cccn3)C2)co1 ZINC000585569724 538804265 /nfs/dbraw/zinc/80/42/65/538804265.db2.gz BUMCYDREXQUILV-UHFFFAOYSA-N 0 0 232.243 0.877 10 0 BCAERN COCCc1nnc2cc(Cl)ncn21 ZINC000053731517 357164223 /nfs/dbraw/zinc/16/42/23/357164223.db2.gz YZZUCKOWEIKYPF-UHFFFAOYSA-N 0 0 212.640 0.967 10 0 BCAERN COC(=O)[C@]1(Cl)O[C@]12CCO[C@H]2C ZINC000300032831 357174205 /nfs/dbraw/zinc/17/42/05/357174205.db2.gz WEPSXKPXPPDXQD-GEVIPFJHSA-N 0 0 206.625 0.672 10 0 BCAERN O=c1[nH]c2nncn2nc1Cc1ccccc1 ZINC000026443338 357121549 /nfs/dbraw/zinc/12/15/49/357121549.db2.gz RJDXEUADUQUYGJ-UHFFFAOYSA-N 0 0 227.227 0.816 10 0 BCAERN C[C@@H]1NCN(C[C@H]2CCCS2)C1=O ZINC000129995310 357127717 /nfs/dbraw/zinc/12/77/17/357127717.db2.gz IJKHPPRCHYORFD-JGVFFNPUSA-N 0 0 200.307 0.660 10 0 BCAERN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@H]1CN ZINC000300041272 357175151 /nfs/dbraw/zinc/17/51/51/357175151.db2.gz XTMSRSOVHLYNSH-VGMNWLOBSA-N 0 0 200.282 0.519 10 0 BCAERN C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C[C@H]1CN ZINC000300041271 357175380 /nfs/dbraw/zinc/17/53/80/357175380.db2.gz XTMSRSOVHLYNSH-HLTSFMKQSA-N 0 0 200.282 0.519 10 0 BCAERN CC[C@H]1CCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000131482779 325155711 /nfs/dbraw/zinc/15/57/11/325155711.db2.gz GUSWYPDMBDEDIA-DTWKUNHWSA-N 0 0 210.277 0.381 10 0 BCAERN O=c1[nH]nc2c(-n3ccnc3)nccn12 ZINC000575444851 357356438 /nfs/dbraw/zinc/35/64/38/357356438.db2.gz WXDZHHYWQVUNQP-UHFFFAOYSA-N 0 0 202.177 0.016 10 0 BCAERN O=C(N[C@@H]1CCOC1)N[C@H]1CCC[C@@H](O)C1 ZINC000228740019 491111628 /nfs/dbraw/zinc/11/16/28/491111628.db2.gz OWSGPQZVOFLYFJ-IVZWLZJFSA-N 0 0 228.292 0.378 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1n[nH]nc1C ZINC000260933745 538854159 /nfs/dbraw/zinc/85/41/59/538854159.db2.gz HQRPOPRNSPSESV-UHFFFAOYSA-N 0 0 222.208 0.075 10 0 BCAERN COC(=O)[C@H]1CC[C@H](C(=O)N2CCCC2)O1 ZINC000188396038 357530210 /nfs/dbraw/zinc/53/02/10/357530210.db2.gz PQZMJMKLVWBDHA-RKDXNWHRSA-N 0 0 227.260 0.329 10 0 BCAERN Cc1cnc([C@H](C)NCC(=O)NC2CC2)o1 ZINC000230642487 357543008 /nfs/dbraw/zinc/54/30/08/357543008.db2.gz IJPHVBSEBYANFW-QMMMGPOBSA-N 0 0 223.276 0.912 10 0 BCAERN C[C@@H]1CC[C@@H](CNC(=O)[C@@H]2CNC(=O)C2)C1 ZINC000230506187 357551625 /nfs/dbraw/zinc/55/16/25/357551625.db2.gz LEPAHGPWWCEDSH-BBBLOLIVSA-N 0 0 224.304 0.675 10 0 BCAERN CCc1nc(CN2CCCNC(=O)[C@H]2C)no1 ZINC000189308645 357630674 /nfs/dbraw/zinc/63/06/74/357630674.db2.gz BJYHHKJPJNJVPC-MRVPVSSYSA-N 0 0 238.291 0.342 10 0 BCAERN CCc1nnc(CN2CCCNC(=O)[C@H]2C)[nH]1 ZINC000189272387 357626183 /nfs/dbraw/zinc/62/61/83/357626183.db2.gz KGNCNVXJJIORLB-MRVPVSSYSA-N 0 0 237.307 0.078 10 0 BCAERN CSC[C@H](C)C(=O)N1CCCNC(=O)[C@@H]1C ZINC000188855627 357592048 /nfs/dbraw/zinc/59/20/48/357592048.db2.gz LCFKMHRYMODRHL-IUCAKERBSA-N 0 0 244.360 0.723 10 0 BCAERN C[C@H](C(=O)N1CCCNC(=O)[C@H]1C)C1CC1 ZINC000188852283 357592135 /nfs/dbraw/zinc/59/21/35/357592135.db2.gz UIBWYTBLMSNOQF-DTWKUNHWSA-N 0 0 224.304 0.770 10 0 BCAERN CCOCCNC(=O)[C@@H]1CCCO[C@H]1C ZINC000188876411 357595147 /nfs/dbraw/zinc/59/51/47/357595147.db2.gz TYNCAFXZIPJKMJ-VHSXEESVSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@H](NC(=O)[C@H]1CCNC(=O)C1)C1CC1 ZINC000158947855 538871483 /nfs/dbraw/zinc/87/14/83/538871483.db2.gz DHOYBNCTDDRFKB-CBAPKCEASA-N 0 0 210.277 0.427 10 0 BCAERN O=Cc1ccc(N2CCOC[C@H]2CO)s1 ZINC000159105285 538874046 /nfs/dbraw/zinc/87/40/46/538874046.db2.gz YXDXRSXTSMHPQG-MRVPVSSYSA-N 0 0 227.285 0.758 10 0 BCAERN CCO[C@H](C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000188956351 357605515 /nfs/dbraw/zinc/60/55/15/357605515.db2.gz ONQCDAOJAWOHSR-RKDXNWHRSA-N 0 0 228.292 0.148 10 0 BCAERN NC(=O)c1cc(OC[C@@H]2CCCO2)ccc1N ZINC000042373250 181292039 /nfs/dbraw/zinc/29/20/39/181292039.db2.gz WPHXCCYSPQHZHB-VIFPVBQESA-N 0 0 236.271 0.926 10 0 BCAERN Cc1cnccc1CCN1CCO[C@H](CO)C1 ZINC000397635530 357617252 /nfs/dbraw/zinc/61/72/52/357617252.db2.gz JKXLZXKNPYNFJK-ZDUSSCGKSA-N 0 0 236.315 0.626 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)N(CCO)C1CC1 ZINC000189453695 357641785 /nfs/dbraw/zinc/64/17/85/357641785.db2.gz QVGLKDSNLCTATQ-KOLCDFICSA-N 0 0 227.304 0.785 10 0 BCAERN COCC(=O)NCC[C@@H]1CCCC[C@H]1O ZINC000685946775 538886501 /nfs/dbraw/zinc/88/65/01/538886501.db2.gz FIVDRGKQLFTQCL-VHSXEESVSA-N 0 0 215.293 0.690 10 0 BCAERN Cn1ccc(-n2cc(COC(N)=O)nn2)n1 ZINC000685946402 538888447 /nfs/dbraw/zinc/88/84/47/538888447.db2.gz JJEZTWFEEFFEHZ-UHFFFAOYSA-N 0 0 222.208 0.010 10 0 BCAERN NC(=O)OCc1cn(C[C@@H]2CCCO2)nn1 ZINC000685947050 538888661 /nfs/dbraw/zinc/88/86/61/538888661.db2.gz QRRBQWZLXBUXOV-QMMMGPOBSA-N 0 0 226.236 0.466 10 0 BCAERN C=CC(=O)N1CCCS(=O)(=O)C[C@H]1C1CC1 ZINC000685947878 538889779 /nfs/dbraw/zinc/88/97/79/538889779.db2.gz SOTSCNQGHBJWBS-JTQLQIEISA-N 0 0 243.328 0.598 10 0 BCAERN CCNS(=O)(=O)C[C@@H]1C[C@@H]1C(F)F ZINC000685948170 538890065 /nfs/dbraw/zinc/89/00/65/538890065.db2.gz ZEUDJHKHENJUAM-WDSKDSINSA-N 0 0 213.249 0.827 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)N1CCC[C@@H]1CO ZINC000189796322 357661757 /nfs/dbraw/zinc/66/17/57/357661757.db2.gz RJLFKCOBWQKGJS-HBNTYKKESA-N 0 0 227.304 0.785 10 0 BCAERN COCC(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1 ZINC000685948832 538892029 /nfs/dbraw/zinc/89/20/29/538892029.db2.gz GUMPMZJJDDKGCE-BBBLOLIVSA-N 0 0 229.276 0.086 10 0 BCAERN COCCN1C(=S)N=NC1C1COC1 ZINC000685950229 538893390 /nfs/dbraw/zinc/89/33/90/538893390.db2.gz SNCQXRFJUQKGIY-UHFFFAOYSA-N 0 0 215.278 0.327 10 0 BCAERN CC(C)(C)OC(=O)[C@H](N)Cc1ccnnc1 ZINC000685949956 538893437 /nfs/dbraw/zinc/89/34/37/538893437.db2.gz DKBQLEOIQAIUKV-SECBINFHSA-N 0 0 223.276 0.688 10 0 BCAERN COCCN1C(=S)N=NC1c1cocn1 ZINC000685950345 538893871 /nfs/dbraw/zinc/89/38/71/538893871.db2.gz XPXTVQRCDMXZMJ-UHFFFAOYSA-N 0 0 226.261 0.868 10 0 BCAERN CC(C)N1CC[NH+](C[C@@H]2C[C@H]2C(=O)[O-])CC1 ZINC000685950812 538894826 /nfs/dbraw/zinc/89/48/26/538894826.db2.gz ZLVKDEYHCCJQQP-WDEREUQCSA-N 0 0 226.320 0.733 10 0 BCAERN COCc1n[nH]nc1C(=O)OC(C)(C)C ZINC000685952941 538895019 /nfs/dbraw/zinc/89/50/19/538895019.db2.gz HPOQYAXOQXKDFY-UHFFFAOYSA-N 0 0 213.237 0.906 10 0 BCAERN COC(=O)[C@H]1Cc2cc3c(cc2O1)OCO3 ZINC000685951488 538895196 /nfs/dbraw/zinc/89/51/96/538895196.db2.gz ALQUQGYZWUEISF-SNVBAGLBSA-N 0 0 222.196 0.892 10 0 BCAERN C[C@@H]1OCCC[C@H]1C(=O)NC(C)(C)CC(N)=O ZINC000190227641 357696183 /nfs/dbraw/zinc/69/61/83/357696183.db2.gz GKYPPJBFGIJOMK-DTWKUNHWSA-N 0 0 242.319 0.572 10 0 BCAERN COC(C)(C)C(=O)N1CCCNC(=O)[C@H]1C ZINC000191769313 357794677 /nfs/dbraw/zinc/79/46/77/357794677.db2.gz MXBBVFZDXHSENB-MRVPVSSYSA-N 0 0 228.292 0.148 10 0 BCAERN NC(=O)c1ccc(Br)nn1 ZINC000085345258 181293256 /nfs/dbraw/zinc/29/32/56/181293256.db2.gz MQJGGXARGBIMKJ-UHFFFAOYSA-N 0 0 202.011 0.338 10 0 BCAERN NC(=O)c1ccc(-n2cnc(N)n2)c(Cl)c1 ZINC000062791551 181292888 /nfs/dbraw/zinc/29/28/88/181292888.db2.gz IPJNRKQFNONXBG-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN COCCCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000193346607 357878257 /nfs/dbraw/zinc/87/82/57/357878257.db2.gz GKFHZBFZWYSKPK-UWVGGRQHSA-N 0 0 223.272 0.974 10 0 BCAERN CC1CC(C(=O)NC2(CO)CCOCC2)C1 ZINC000546213323 325271183 /nfs/dbraw/zinc/27/11/83/325271183.db2.gz QHRQMVLTOASXDS-UHFFFAOYSA-N 0 0 227.304 0.690 10 0 BCAERN CC(C)[C@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000226449685 357921372 /nfs/dbraw/zinc/92/13/72/357921372.db2.gz RXAJZRIVEFWKKI-DTWKUNHWSA-N 0 0 201.266 0.816 10 0 BCAERN CCN1CCO[C@@H](CNCc2nccs2)C1 ZINC000122786991 363592132 /nfs/dbraw/zinc/59/21/32/363592132.db2.gz NOZLVNKTLXSPIT-JTQLQIEISA-N 0 0 241.360 0.953 10 0 BCAERN NC(=O)c1ccc(-n2cnc(N)n2)cc1Cl ZINC000061847426 181293523 /nfs/dbraw/zinc/29/35/23/181293523.db2.gz ZBSLUHSNKXLWED-UHFFFAOYSA-N 0 0 237.650 0.602 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1Cc1cnns1 ZINC000639939184 357946713 /nfs/dbraw/zinc/94/67/13/357946713.db2.gz XYMDIVLVCNXIAK-HTQZYQBOSA-N 0 0 213.306 0.883 10 0 BCAERN C[C@@H]1C[C@H](O)CC[N@@H+]1CC(=O)N(C)C1CC1 ZINC000639939843 357949605 /nfs/dbraw/zinc/94/96/05/357949605.db2.gz MNTWNBWERCYGEG-MWLCHTKSSA-N 0 0 226.320 0.452 10 0 BCAERN C[C@H]1CN([C@@H]2CCC[C@H]2O)CCS1(=O)=O ZINC000639960069 357997858 /nfs/dbraw/zinc/99/78/58/357997858.db2.gz YQRUDSHBHJCXBG-IVZWLZJFSA-N 0 0 233.333 0.019 10 0 BCAERN CO[C@H](C)C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000168652348 134238826 /nfs/dbraw/zinc/23/88/26/134238826.db2.gz VIAMWJJSWNTKRL-GHMZBOCLSA-N 0 0 226.320 0.718 10 0 BCAERN COC(=O)Cc1cc(O)cc(O)c1C(=O)OC ZINC000038192233 358133704 /nfs/dbraw/zinc/13/37/04/358133704.db2.gz FFWAFVSNRPZNGT-UHFFFAOYSA-N 0 0 240.211 0.600 10 0 BCAERN Cc1ccc([C@@H](C)NCc2nc(N)nc(N)n2)o1 ZINC000171234775 134256241 /nfs/dbraw/zinc/25/62/41/134256241.db2.gz LMXBJJHJYUOYPL-SSDOTTSWSA-N 0 0 248.290 0.788 10 0 BCAERN C[C@@H]1O[C@@H]2C[C@@H]3OCCC[C@H]3O[C@H]2C[C@H]1O ZINC000038364035 358147697 /nfs/dbraw/zinc/14/76/97/358147697.db2.gz VYYCMEBKTJGUDZ-NDUODEIHSA-N 0 0 228.288 0.861 10 0 BCAERN CNC(=O)C1(C(=O)N[C@H](C)C2CC2)CC1 ZINC000171672526 134257448 /nfs/dbraw/zinc/25/74/48/134257448.db2.gz VOAVMKPZLMJFOQ-SSDOTTSWSA-N 0 0 210.277 0.427 10 0 BCAERN COC[C@@H](C)C(=O)N[C@@H]1CCCOC1 ZINC000171675280 134257522 /nfs/dbraw/zinc/25/75/22/134257522.db2.gz JHJGWCWTVJHBNP-RKDXNWHRSA-N 0 0 201.266 0.564 10 0 BCAERN Cc1cc(CSC[C@@H](O)CO)nn1C ZINC000610863309 358214864 /nfs/dbraw/zinc/21/48/64/358214864.db2.gz WQWOYVZVUDQZPD-VIFPVBQESA-N 0 0 216.306 0.315 10 0 BCAERN COc1cc2c(cc1OC)C(=O)[C@H](NC(C)=O)C2 ZINC000584590939 358249139 /nfs/dbraw/zinc/24/91/39/358249139.db2.gz YBFUXPMDQYMMJX-SNVBAGLBSA-N 0 0 249.266 0.947 10 0 BCAERN CCOC(=O)COCCCC(=O)OC ZINC000584600456 358257126 /nfs/dbraw/zinc/25/71/26/358257126.db2.gz CVEDICQELWZMLV-UHFFFAOYSA-N 0 0 204.222 0.519 10 0 BCAERN CCOC(=O)c1nnc(-c2cnccn2)nc1N ZINC000584604569 358263738 /nfs/dbraw/zinc/26/37/38/358263738.db2.gz YAZXGDWBKYBYQZ-UHFFFAOYSA-N 0 0 246.230 0.088 10 0 BCAERN CCOC(=O)c1ccnc2c(C(N)=O)cnn21 ZINC000584604591 358263760 /nfs/dbraw/zinc/26/37/60/358263760.db2.gz YXELQCNHTJFUFW-UHFFFAOYSA-N 0 0 234.215 0.005 10 0 BCAERN CO[C@H]1OC[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C ZINC000584607021 358267204 /nfs/dbraw/zinc/26/72/04/358267204.db2.gz JMFJIMSDUZWTCR-CSMHCCOUSA-N 0 0 233.264 0.243 10 0 BCAERN CCn1cc([C@@H]2CC(=O)CC(=O)N2)cn1 ZINC000584610782 358274353 /nfs/dbraw/zinc/27/43/53/358274353.db2.gz YJKDHTFULSFDFD-VIFPVBQESA-N 0 0 207.233 0.423 10 0 BCAERN C[C@]1(c2ccccc2)COS(=O)(=O)N1 ZINC000584610779 358274608 /nfs/dbraw/zinc/27/46/08/358274608.db2.gz VURYSZRLCDBSRH-SECBINFHSA-N 0 0 213.258 0.766 10 0 BCAERN CCOC(=O)CCC(=O)N1[C@@H](C)COC[C@@H]1C ZINC000172576363 134268161 /nfs/dbraw/zinc/26/81/61/134268161.db2.gz OPAYSVUKVMRJTG-UWVGGRQHSA-N 0 0 243.303 0.966 10 0 BCAERN CCOC(=O)CCC(=O)N1[C@H](C)COC[C@@H]1C ZINC000172576360 134268237 /nfs/dbraw/zinc/26/82/37/134268237.db2.gz OPAYSVUKVMRJTG-AOOOYVTPSA-N 0 0 243.303 0.966 10 0 BCAERN CC(=O)OCCn1nc(C)c(C=O)c1C ZINC000584621570 358289337 /nfs/dbraw/zinc/28/93/37/358289337.db2.gz YAUKYMFWBWPVRN-UHFFFAOYSA-N 0 0 210.233 0.876 10 0 BCAERN NNC(=S)NNC(=S)Nc1ccccc1 ZINC000584622430 358290853 /nfs/dbraw/zinc/29/08/53/358290853.db2.gz UXCOCTWUYPCVMZ-UHFFFAOYSA-N 0 0 241.345 0.226 10 0 BCAERN COC(=O)C(CC[C@]1(C)CO1)C(=O)OC ZINC000584624061 358291695 /nfs/dbraw/zinc/29/16/95/358291695.db2.gz ZLHYGZXPLJGOLI-SNVBAGLBSA-N 0 0 216.233 0.518 10 0 BCAERN CC(C)(C(N)=O)c1ccc(CCCO)o1 ZINC000584624036 358291776 /nfs/dbraw/zinc/29/17/76/358291776.db2.gz VPQYWNYKBZGUBP-UHFFFAOYSA-N 0 0 211.261 0.967 10 0 BCAERN CN(C)C(=O)C=C([O-])c1ccccc1N ZINC000584630195 358299400 /nfs/dbraw/zinc/29/94/00/358299400.db2.gz ROHBJNNUQMIEEL-UHFFFAOYSA-N 0 0 206.245 0.930 10 0 BCAERN COc1ccc2c(c1)C[C@]1(C2)OC(=N)NC1=O ZINC000584648529 358303402 /nfs/dbraw/zinc/30/34/02/358303402.db2.gz KBCNQYIQCXKZQY-LBPRGKRZSA-N 0 0 232.239 0.614 10 0 BCAERN COC[C@@H](OC)C(=O)CC(=O)OC(C)(C)C ZINC000584649092 358304076 /nfs/dbraw/zinc/30/40/76/358304076.db2.gz YNYNQQHYKKQYJI-SECBINFHSA-N 0 0 232.276 0.949 10 0 BCAERN O=C1c2ccccc2[C@]2(O)N=C3CCCN3[C@]12O ZINC000584653960 358308355 /nfs/dbraw/zinc/30/83/55/358308355.db2.gz BKJLHPHRCLFLAW-OLZOCXBDSA-N 0 0 244.250 0.225 10 0 BCAERN COC(=O)[C@@H]([C@@H](O)c1ccccc1)[C@H](C)O ZINC000584657579 358309320 /nfs/dbraw/zinc/30/93/20/358309320.db2.gz JIIGTRBYXHJALA-GDPRMGEGSA-N 0 0 224.256 0.890 10 0 BCAERN CN(C)C(=O)[C@H](O)COCc1ccccc1 ZINC000584657654 358309432 /nfs/dbraw/zinc/30/94/32/358309432.db2.gz BFIAPEDJENHSND-LLVKDONJSA-N 0 0 223.272 0.652 10 0 BCAERN COc1ccc(-c2nn[nH]c2C(N)=O)cc1O ZINC000584658996 358310638 /nfs/dbraw/zinc/31/06/38/358310638.db2.gz QSIMOONNVLJVNE-UHFFFAOYSA-N 0 0 234.215 0.285 10 0 BCAERN COC(=O)C1=C[C@]2(C)OC[C@H](C(C)C)N2C1=O ZINC000584659672 358311437 /nfs/dbraw/zinc/31/14/37/358311437.db2.gz PJEURVCXMFQVDE-SKDRFNHKSA-N 0 0 239.271 0.699 10 0 BCAERN Cc1[nH]cnc1N[C@@H](CSO)C(=O)[O-] ZINC000584660979 358311903 /nfs/dbraw/zinc/31/19/03/358311903.db2.gz YPZNLKPCPUHFPX-YFKPBYRVSA-N 0 0 216.242 0.662 10 0 BCAERN CCOC(=O)c1ncn(C2COC2)c1C ZINC000584646906 358331676 /nfs/dbraw/zinc/33/16/76/358331676.db2.gz HAVKBZBNHSBCMH-UHFFFAOYSA-N 0 0 210.233 0.940 10 0 BCAERN CC(=O)CO[C@H]1NC(C)=C(Cl)C=C1C(N)=O ZINC000584632436 358315705 /nfs/dbraw/zinc/31/57/05/358315705.db2.gz GVXMQRJEJTYAPB-SNVBAGLBSA-N 0 0 244.678 0.403 10 0 BCAERN CC(=O)CO[C@H]1NC(C2CC2)=CC=C1C(N)=O ZINC000584632917 358316262 /nfs/dbraw/zinc/31/62/62/358316262.db2.gz QWFIELRQVLOVGD-GFCCVEGCSA-N 0 0 236.271 0.227 10 0 BCAERN NN1C(=S)N=NC1c1nc2ccccc2[nH]1 ZINC000584635540 358319301 /nfs/dbraw/zinc/31/93/01/358319301.db2.gz YUZRGWCJWLTGOX-UHFFFAOYSA-N 0 0 232.272 0.824 10 0 BCAERN NC(=O)c1nc(Cl)ncc1NC1COC1 ZINC000584637294 358322851 /nfs/dbraw/zinc/32/28/51/358322851.db2.gz PIWVQOFARYNGOR-UHFFFAOYSA-N 0 0 228.639 0.040 10 0 BCAERN Cn1cnc2ncnc(N3CCOCC3)c21 ZINC000584640311 358326522 /nfs/dbraw/zinc/32/65/22/358326522.db2.gz MISABWLLXNLBDE-UHFFFAOYSA-N 0 0 219.248 0.200 10 0 BCAERN CCOC(=O)c1noc([C@H](O)[C@H](C)O)c1C ZINC000584641206 358327147 /nfs/dbraw/zinc/32/71/47/358327147.db2.gz YRPGIQOYBHAAHO-POYBYMJQSA-N 0 0 229.232 0.574 10 0 BCAERN Cc1nnc([C@@H]2CN(C(=O)C(C)C)CCO2)[nH]1 ZINC000173524955 134275543 /nfs/dbraw/zinc/27/55/43/134275543.db2.gz FJHYXEGSMBPTRM-VIFPVBQESA-N 0 0 238.291 0.669 10 0 BCAERN CCCCOC[C@H](O)C[N@H+](CC(=O)[O-])C(C)C ZINC000227903154 358366007 /nfs/dbraw/zinc/36/60/07/358366007.db2.gz DVHTUQRIYZXGLR-LLVKDONJSA-N 0 0 247.335 0.959 10 0 BCAERN C[C@H](CNC(=O)C1CC1)N1CCOCC1 ZINC000046269894 358573610 /nfs/dbraw/zinc/57/36/10/358573610.db2.gz QMUXQBVARGRUSA-SECBINFHSA-N 0 0 212.293 0.233 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CCC(=O)NC1)[C@@H]1CCCO1 ZINC000048111161 358616961 /nfs/dbraw/zinc/61/69/61/358616961.db2.gz FBAOUEFVVKJMMG-AEJSXWLSSA-N 0 0 240.303 0.196 10 0 BCAERN CCOCCNC(=O)[C@H]1CC[C@@H](C)O1 ZINC000132310343 358718501 /nfs/dbraw/zinc/71/85/01/358718501.db2.gz VPEJBJGFIQGAAA-RKDXNWHRSA-N 0 0 201.266 0.707 10 0 BCAERN CCOCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000132309702 358718672 /nfs/dbraw/zinc/71/86/72/358718672.db2.gz VPEJBJGFIQGAAA-IUCAKERBSA-N 0 0 201.266 0.707 10 0 BCAERN CC(C)[C@H]1CCSC(NCC(N)=O)=N1 ZINC000231091382 358741742 /nfs/dbraw/zinc/74/17/42/358741742.db2.gz XXOPPBRSCXQVKJ-SSDOTTSWSA-N 0 0 215.322 0.579 10 0 BCAERN Cc1cscc1CNC(=O)[C@@H]1CNC(=O)C1 ZINC000134922348 358810918 /nfs/dbraw/zinc/81/09/18/358810918.db2.gz LQIUBKAZJDLBLE-QMMMGPOBSA-N 0 0 238.312 0.809 10 0 BCAERN NC(=O)c1ccc(NC2CCOCC2)c(N)c1 ZINC000036319239 181298836 /nfs/dbraw/zinc/29/88/36/181298836.db2.gz AFWOIPPKTFLHQP-UHFFFAOYSA-N 0 0 235.287 0.959 10 0 BCAERN O=C([C@@H]1CCOC1)N1CCC[C@H]1CCCO ZINC000052760488 358792219 /nfs/dbraw/zinc/79/22/19/358792219.db2.gz FVCILGJYIVPUSQ-MNOVXSKESA-N 0 0 227.304 0.786 10 0 BCAERN CCCn1ncnc1CN[C@@H]1CCO[C@@H]1C ZINC000134545926 358794020 /nfs/dbraw/zinc/79/40/20/358794020.db2.gz QXIXEZOKDRAHNC-NXEZZACHSA-N 0 0 224.308 0.955 10 0 BCAERN CN[C@@]1(C(F)F)CCS(=O)(=O)[C@@H]1C ZINC000306150351 358872909 /nfs/dbraw/zinc/87/29/09/358872909.db2.gz FUCKSWCXQXKCIF-VDTYLAMSSA-N 0 0 213.249 0.417 10 0 BCAERN O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1CCCOC1 ZINC000054768989 358873829 /nfs/dbraw/zinc/87/38/29/358873829.db2.gz MFNXJKURUGHFTC-MXWKQRLJSA-N 0 0 227.304 0.833 10 0 BCAERN CN1CC(NC(=O)c2ccc(Cl)nc2)C1 ZINC000306153364 358918929 /nfs/dbraw/zinc/91/89/29/358918929.db2.gz ATCKFXVADOTWRG-UHFFFAOYSA-N 0 0 225.679 0.779 10 0 BCAERN CCCC(=O)NCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000347455612 358966039 /nfs/dbraw/zinc/96/60/39/358966039.db2.gz NODMMHGICMEAIQ-NXEZZACHSA-N 0 0 242.319 0.539 10 0 BCAERN C/C(=C\C(=O)[O-])C[N@H+]1CCN(C)C[C@H]1C ZINC000300355717 358971609 /nfs/dbraw/zinc/97/16/09/358971609.db2.gz RBWCRMQKDKMAPM-OLKPEBQYSA-N 0 0 212.293 0.653 10 0 BCAERN CS(=O)(=O)N1CC[C@@H](C(F)(F)F)C1 ZINC000306162817 358972957 /nfs/dbraw/zinc/97/29/57/358972957.db2.gz FWPQVLCTWSNKMR-RXMQYKEDSA-N 0 0 217.212 0.830 10 0 BCAERN O=Cc1ccc(N2CC[C@@](O)(CO)C2)s1 ZINC000306166038 358975053 /nfs/dbraw/zinc/97/50/53/358975053.db2.gz IYDYWPLGAKTFGV-JTQLQIEISA-N 0 0 227.285 0.494 10 0 BCAERN O=Cc1cc(N2CC[C@@](O)(CO)C2)cs1 ZINC000306168546 358977410 /nfs/dbraw/zinc/97/74/10/358977410.db2.gz JURVMFUGQAGUJR-JTQLQIEISA-N 0 0 227.285 0.494 10 0 BCAERN Cc1csc(-n2c(=O)cc(Cl)[nH]c2=O)n1 ZINC000160822224 358952317 /nfs/dbraw/zinc/95/23/17/358952317.db2.gz CDYLLSGKSYHCMI-UHFFFAOYSA-N 0 0 243.675 0.944 10 0 BCAERN Nc1cc(N)nc(S[C@@H]2CCCO2)n1 ZINC000306160040 358958762 /nfs/dbraw/zinc/95/87/62/358958762.db2.gz FNIIBEWFBAEQQW-SSDOTTSWSA-N 0 0 212.278 0.870 10 0 BCAERN CN1CC(=O)N[C@H]1c1ccc(Cl)o1 ZINC000306172590 358981723 /nfs/dbraw/zinc/98/17/23/358981723.db2.gz AEFFOPPAHCAJID-MRVPVSSYSA-N 0 0 200.625 0.993 10 0 BCAERN O=C1CNCN1C[C@@H]1CCCCS1 ZINC000130260923 358986820 /nfs/dbraw/zinc/98/68/20/358986820.db2.gz LORJVLDRNOHSGP-QMMMGPOBSA-N 0 0 200.307 0.661 10 0 BCAERN CCN1C(=O)[C@H](C)N[C@@H]1c1nccs1 ZINC000306179801 358992420 /nfs/dbraw/zinc/99/24/20/358992420.db2.gz RIBZUOAYSUDNTH-BQBZGAKWSA-N 0 0 211.290 0.982 10 0 BCAERN CCN1C(=O)[C@@H](C)N[C@H]1c1nccs1 ZINC000306179803 358992622 /nfs/dbraw/zinc/99/26/22/358992622.db2.gz RIBZUOAYSUDNTH-RNFRBKRXSA-N 0 0 211.290 0.982 10 0 BCAERN OC[C@@]1(O)CCN(c2ccnc(Cl)c2)C1 ZINC000306181247 358996818 /nfs/dbraw/zinc/99/68/18/358996818.db2.gz UCQSOBCKKUZZRX-SNVBAGLBSA-N 0 0 228.679 0.669 10 0 BCAERN NS(=O)(=O)c1ccc(Cl)cc1C=O ZINC000306183072 359000208 /nfs/dbraw/zinc/00/02/08/359000208.db2.gz ZKYYSCOZPMCWPS-UHFFFAOYSA-N 0 0 219.649 0.800 10 0 BCAERN C[C@@H]1CS(=O)(=O)C[C@H](C2CCC2)N1 ZINC000306182918 359000246 /nfs/dbraw/zinc/00/02/46/359000246.db2.gz AUNWBWCPZNYTKQ-VXNVDRBHSA-N 0 0 203.307 0.562 10 0 BCAERN Cc1ccc(N)c(S(=O)(=O)CCO)c1 ZINC000130292076 359014035 /nfs/dbraw/zinc/01/40/35/359014035.db2.gz UXCZLZHQOFPGBJ-UHFFFAOYSA-N 0 0 215.274 0.343 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1C(=O)[C@H]1CC(=O)N(C)C1 ZINC000247061039 359191033 /nfs/dbraw/zinc/19/10/33/359191033.db2.gz RMMFBOWFULJGPI-BBBLOLIVSA-N 0 0 240.303 0.101 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@@H](C)O1 ZINC000247518182 359229678 /nfs/dbraw/zinc/22/96/78/359229678.db2.gz KKYSGSNMIIIIKQ-KXUCPTDWSA-N 0 0 240.303 0.148 10 0 BCAERN COC[C@@H](C)N1CCO[C@@H](Cn2cccn2)C1 ZINC000247685191 359240551 /nfs/dbraw/zinc/24/05/51/359240551.db2.gz UXBKIMAZEAGMKS-VXGBXAGGSA-N 0 0 239.319 0.619 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@H]2CCN(C)C2=O)cn1 ZINC000247249662 359205400 /nfs/dbraw/zinc/20/54/00/359205400.db2.gz DWAQBZHKJUHJEV-RYUDHWBXSA-N 0 0 248.330 0.788 10 0 BCAERN C[C@H]1CCN(C(=O)C(C)(F)F)C[C@H]1O ZINC000306206167 359296443 /nfs/dbraw/zinc/29/64/43/359296443.db2.gz PSLSSUIPBQKAQY-NKWVEPMBSA-N 0 0 207.220 0.871 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])COc2ccccc2C1 ZINC000306205308 359297113 /nfs/dbraw/zinc/29/71/13/359297113.db2.gz ONRHFOSQILGMHC-LLVKDONJSA-N 0 0 207.229 0.664 10 0 BCAERN CCN1CC[NH+](C[C@@H](C)C(=O)[O-])CC1 ZINC000035759258 359313742 /nfs/dbraw/zinc/31/37/42/359313742.db2.gz PFAAIXRFKPCEOJ-SECBINFHSA-N 0 0 200.282 0.345 10 0 BCAERN CS(=O)(=O)CCN1CCN2CCCC[C@H]2C1 ZINC000248370480 359271227 /nfs/dbraw/zinc/27/12/27/359271227.db2.gz XOMYQBIUXOZLOY-NSHDSACASA-N 0 0 246.376 0.201 10 0 BCAERN C[C@](C(=O)[O-])(C1CCC1)[NH+]1CCOCC1 ZINC000306221990 359344155 /nfs/dbraw/zinc/34/41/55/359344155.db2.gz WVELTNFGBLAURC-LLVKDONJSA-N 0 0 213.277 0.962 10 0 BCAERN CO[C@]1(C)CCN(C(=O)C(C)(C)O)C1 ZINC000306243411 359427389 /nfs/dbraw/zinc/42/73/89/359427389.db2.gz OJHRRJIXMPFANO-SNVBAGLBSA-N 0 0 201.266 0.395 10 0 BCAERN CSc1ccc(N[C@@H]2C[C@H]2CO)nn1 ZINC000306248586 359444722 /nfs/dbraw/zinc/44/47/22/359444722.db2.gz XHXVLHKDQPMRDI-NKWVEPMBSA-N 0 0 211.290 0.991 10 0 BCAERN CNC(=O)C(C)(C)NC(=S)NC(C)C ZINC000306249765 359450204 /nfs/dbraw/zinc/45/02/04/359450204.db2.gz YCLIKBTYUOGDBZ-UHFFFAOYSA-N 0 0 217.338 0.384 10 0 BCAERN O=S1(=O)CC[C@H](Sc2ncc[nH]2)C1 ZINC000306275158 359506572 /nfs/dbraw/zinc/50/65/72/359506572.db2.gz QIDXXOXNGNOKRF-LURJTMIESA-N 0 0 218.303 0.689 10 0 BCAERN O[C@@H]1COC[C@H]1Nc1nsnc1Cl ZINC000306287261 359518131 /nfs/dbraw/zinc/51/81/31/359518131.db2.gz FHQKCQWNXPIXEL-QWWZWVQMSA-N 0 0 221.669 0.363 10 0 BCAERN CCNC(=O)N1CCC[S@@](=O)CC1 ZINC000306261776 359482812 /nfs/dbraw/zinc/48/28/12/359482812.db2.gz XGYLHVIPOPBWGM-CYBMUJFWSA-N 0 0 204.295 0.170 10 0 BCAERN CC(C)n1cc(C[NH2+][C@H]2CCOC[C@H]2O)cn1 ZINC000623764444 359486562 /nfs/dbraw/zinc/48/65/62/359486562.db2.gz FBDGWBJZHVJPND-NWDGAFQWSA-N 0 0 239.319 0.703 10 0 BCAERN C[C@@H]1[C@@]2(CCS1(=O)=O)NCCCS2 ZINC000306266947 359489130 /nfs/dbraw/zinc/48/91/30/359489130.db2.gz HQYGGMZLLMAELH-SFYZADRCSA-N 0 0 221.347 0.616 10 0 BCAERN CC1(C)COC[C@H]1[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000306312426 359593055 /nfs/dbraw/zinc/59/30/55/359593055.db2.gz KKMJMEUEYNPOPB-DTWKUNHWSA-N 0 0 213.277 0.818 10 0 BCAERN C[C@@H](CO)[N@@H+]1CCCC(C)(C)[C@H]1C(=O)[O-] ZINC000306302503 359577997 /nfs/dbraw/zinc/57/79/97/359577997.db2.gz GWRSTQYFKTXAJD-DTWKUNHWSA-N 0 0 215.293 0.942 10 0 BCAERN C[C@@H](CO)[N@@H+]1CCCC(C)(C)[C@@H]1C(=O)[O-] ZINC000306302505 359578379 /nfs/dbraw/zinc/57/83/79/359578379.db2.gz GWRSTQYFKTXAJD-IUCAKERBSA-N 0 0 215.293 0.942 10 0 BCAERN Nc1ccnc(CO)c1Br ZINC000306324287 359607876 /nfs/dbraw/zinc/60/78/76/359607876.db2.gz GIUAXJTXBTZEFG-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN OC[C@]1(Cc2cnns2)CCCO1 ZINC000306328197 359611092 /nfs/dbraw/zinc/61/10/92/359611092.db2.gz YFGDSBANYUGSCA-MRVPVSSYSA-N 0 0 200.263 0.622 10 0 BCAERN CN1C(=O)[C@H]2C[C@@]2(c2ccccc2)C1=O ZINC000039332051 359627670 /nfs/dbraw/zinc/62/76/70/359627670.db2.gz MYWBMCOSMTVMHL-SKDRFNHKSA-N 0 0 201.225 0.943 10 0 BCAERN Cn1nncc1Cn1ccc(Br)n1 ZINC000306331907 359632915 /nfs/dbraw/zinc/63/29/15/359632915.db2.gz QDXFWHQTVISUKG-UHFFFAOYSA-N 0 0 242.080 0.822 10 0 BCAERN O=C1CN[C@H](c2cncc(Br)c2)N1 ZINC000306332671 359633267 /nfs/dbraw/zinc/63/32/67/359633267.db2.gz RTPKOGJPCAYMTG-QMMMGPOBSA-N 0 0 242.076 0.562 10 0 BCAERN O=c1[nH]ncn1Cc1coc(Br)c1 ZINC000306334625 359634960 /nfs/dbraw/zinc/63/49/60/359634960.db2.gz RUAYKGUYEFKRGR-UHFFFAOYSA-N 0 0 244.048 0.975 10 0 BCAERN Cn1cccc1C[NH2+][C@@H]1CCOC[C@@H]1O ZINC000623765533 359663698 /nfs/dbraw/zinc/66/36/98/359663698.db2.gz VAOVKESSJODFIM-MNOVXSKESA-N 0 0 210.277 0.265 10 0 BCAERN CO[C@@H]1C[C@@H](S(N)(=O)=O)C12CCC2 ZINC000306347217 359666515 /nfs/dbraw/zinc/66/65/15/359666515.db2.gz DEWNILMKVVMUDI-RNFRBKRXSA-N 0 0 205.279 0.233 10 0 BCAERN Cc1cnc(S[C@@H]2COC[C@@H]2O)nc1 ZINC000306353791 359679436 /nfs/dbraw/zinc/67/94/36/359679436.db2.gz QGBANLDOPBMIGH-JGVFFNPUSA-N 0 0 212.274 0.637 10 0 BCAERN CCn1cc(C(=O)c2ccncn2)cn1 ZINC000069639010 359688818 /nfs/dbraw/zinc/68/88/18/359688818.db2.gz POMCXYINYJAZKB-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CCn1nccc1C(=O)c1ccncn1 ZINC000069639008 359689067 /nfs/dbraw/zinc/68/90/67/359689067.db2.gz RLUKVOQFIHGGOJ-UHFFFAOYSA-N 0 0 202.217 0.924 10 0 BCAERN CCNc1nn2c(nc(=O)cc2C)s1 ZINC000306363566 359698891 /nfs/dbraw/zinc/69/88/91/359698891.db2.gz YNMOUXJPOQZQSA-UHFFFAOYSA-N 0 0 210.262 0.891 10 0 BCAERN C[C@@H]1C[C@H]1[C@@H]1CS(=O)(=O)CCCN1 ZINC000306390841 359754667 /nfs/dbraw/zinc/75/46/67/359754667.db2.gz XPPDEKXQQBUVKD-HLTSFMKQSA-N 0 0 203.307 0.419 10 0 BCAERN O[C@]1(CNc2ncns2)CCSC1 ZINC000306403872 359786373 /nfs/dbraw/zinc/78/63/73/359786373.db2.gz SQDFHAYXASPTCS-ZETCQYMHSA-N 0 0 217.319 0.818 10 0 BCAERN C[C@@H]1[C@@H](C2CCC2)NCCS1(=O)=O ZINC000306415385 359828902 /nfs/dbraw/zinc/82/89/02/359828902.db2.gz VIKRDALPFGMEKU-APPZFPTMSA-N 0 0 203.307 0.562 10 0 BCAERN CC1(C)CC[C@@H]1[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000306428392 359879666 /nfs/dbraw/zinc/87/96/66/359879666.db2.gz MHXJYNVMFHWLSQ-IUCAKERBSA-N 0 0 213.277 0.960 10 0 BCAERN O=C(N1CC(O)C1)C1(Br)CCCC1 ZINC000306434589 359931078 /nfs/dbraw/zinc/93/10/78/359931078.db2.gz AMRXUQXAMCPACC-UHFFFAOYSA-N 0 0 248.120 0.897 10 0 BCAERN Cn1cnnc1Cn1ccc(Br)n1 ZINC000306435081 359932208 /nfs/dbraw/zinc/93/22/08/359932208.db2.gz AWYHTPIDNHXSCU-UHFFFAOYSA-N 0 0 242.080 0.822 10 0 BCAERN CCN(Cc1ccncc1)C(=O)[C@H]1COCCN1 ZINC000088371066 359949914 /nfs/dbraw/zinc/94/99/14/359949914.db2.gz DPSQRNVBSYMCKJ-GFCCVEGCSA-N 0 0 249.314 0.419 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1ccc(F)nc1 ZINC000536960514 360013890 /nfs/dbraw/zinc/01/38/90/360013890.db2.gz QDSNHYBFRVEMJU-BDAKNGLRSA-N 0 0 228.223 0.145 10 0 BCAERN CCOC(=O)[C@H](N)[C@H](O)c1ccc(F)nc1 ZINC000536960518 360014318 /nfs/dbraw/zinc/01/43/18/360014318.db2.gz QDSNHYBFRVEMJU-RKDXNWHRSA-N 0 0 228.223 0.145 10 0 BCAERN Cc1cnn(C)c1[C@@H](O)CC1OCCO1 ZINC000306450187 360019303 /nfs/dbraw/zinc/01/93/03/360019303.db2.gz BSNBNXUDUNTHAT-QMMMGPOBSA-N 0 0 212.249 0.525 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1C[C@@H](CO)[C@H](CO)C1 ZINC000628521483 360036788 /nfs/dbraw/zinc/03/67/88/360036788.db2.gz LLFHQFOFLCZYCF-NOOOWODRSA-N 0 0 241.331 0.482 10 0 BCAERN COCCn1ncc(Br)c1N ZINC000306466679 360079904 /nfs/dbraw/zinc/07/99/04/360079904.db2.gz PRUONWNXKPVHIV-UHFFFAOYSA-N 0 0 220.070 0.874 10 0 BCAERN CC(F)(F)CNC1CCS(=O)(=O)CC1 ZINC000306467557 360081127 /nfs/dbraw/zinc/08/11/27/360081127.db2.gz MGEIVUYNFSNWHU-UHFFFAOYSA-N 0 0 227.276 0.808 10 0 BCAERN O=S(=O)(CC(F)(F)F)N1CCSC1 ZINC000306469346 360083215 /nfs/dbraw/zinc/08/32/15/360083215.db2.gz PJEVNWSVKAQIKI-UHFFFAOYSA-N 0 0 235.252 0.885 10 0 BCAERN O=C1CN[C@H](c2ncc(Cl)s2)N1 ZINC000306480785 360151009 /nfs/dbraw/zinc/15/10/09/360151009.db2.gz NORJWXTWALHQLY-YFKPBYRVSA-N 0 0 203.654 0.515 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)Nc1ccc2c(c1)COC2 ZINC000091681132 360124437 /nfs/dbraw/zinc/12/44/37/360124437.db2.gz JENZKNURYZELDW-SSDOTTSWSA-N 0 0 249.270 0.712 10 0 BCAERN CCC[C@@H](C)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000091781970 360129661 /nfs/dbraw/zinc/12/96/61/360129661.db2.gz XZAMSNAEKQOJBQ-ZJUUUORDSA-N 0 0 242.319 0.525 10 0 BCAERN CCC[C@@H](C)CC(=O)N1CCOC[C@@H]1C(N)=O ZINC000091781966 360129675 /nfs/dbraw/zinc/12/96/75/360129675.db2.gz XZAMSNAEKQOJBQ-NXEZZACHSA-N 0 0 242.319 0.525 10 0 BCAERN CC1(C)CCN(C(N)=O)CC[S@@]1=O ZINC000306491068 360206485 /nfs/dbraw/zinc/20/64/85/360206485.db2.gz VSALYRBVCKGBDO-ZDUSSCGKSA-N 0 0 204.295 0.298 10 0 BCAERN C[N@@H+]1CC[C@H]([N-]C(=O)C(F)(F)Cl)C1 ZINC000306498354 360236717 /nfs/dbraw/zinc/23/67/17/360236717.db2.gz DXSALJZTUOQBDI-YFKPBYRVSA-N 0 0 212.627 0.638 10 0 BCAERN COC[C@H](OC)C(=O)N1CCC[C@@H]1CCCO ZINC000613034247 360285004 /nfs/dbraw/zinc/28/50/04/360285004.db2.gz QMUZIVHGVDFJNL-MNOVXSKESA-N 0 0 245.319 0.411 10 0 BCAERN CC[S@@](C)(=O)=NC(=O)c1n[nH]c(C)n1 ZINC000306513721 360338139 /nfs/dbraw/zinc/33/81/39/360338139.db2.gz AVFQWFOHVRFJJU-CQSZACIVSA-N 0 0 216.266 0.371 10 0 BCAERN CNS(=O)(=O)Nc1cccc(N)c1Cl ZINC000306525121 360370263 /nfs/dbraw/zinc/37/02/63/360370263.db2.gz AGGYKNYEFKOVIN-UHFFFAOYSA-N 0 0 235.696 0.798 10 0 BCAERN C[C@@H]1CC[C@@H](C)N(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000097989077 360386294 /nfs/dbraw/zinc/38/62/94/360386294.db2.gz FLLWPMNVQGJVTR-OPRDCNLKSA-N 0 0 224.304 0.770 10 0 BCAERN OCc1csc(NCC2(O)CCC2)n1 ZINC000306537426 360403410 /nfs/dbraw/zinc/40/34/10/360403410.db2.gz IRAOIMMCIHWXQM-UHFFFAOYSA-N 0 0 214.290 0.962 10 0 BCAERN COCCCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000614144015 363733281 /nfs/dbraw/zinc/73/32/81/363733281.db2.gz MHUWRKLCEBJYJY-ZJUUUORDSA-N 0 0 215.293 0.833 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc[nH]c1=O ZINC000614148492 363734458 /nfs/dbraw/zinc/73/44/58/363734458.db2.gz VDLAFGFJTZLMOQ-BDAKNGLRSA-N 0 0 236.271 0.821 10 0 BCAERN OCc1cccc(NCC2OCCO2)c1 ZINC000306543851 360412627 /nfs/dbraw/zinc/41/26/27/360412627.db2.gz SXNJVEAUWBDKOQ-UHFFFAOYSA-N 0 0 209.245 0.964 10 0 BCAERN C[C@@H]1CCCC[C@]1(C)NS(N)(=O)=O ZINC000306543936 360413339 /nfs/dbraw/zinc/41/33/39/360413339.db2.gz UCHJYAPNOIYULI-SFYZADRCSA-N 0 0 206.311 0.748 10 0 BCAERN C[C@H]1CCCC[C@]1(C)NS(N)(=O)=O ZINC000306543937 360413400 /nfs/dbraw/zinc/41/34/00/360413400.db2.gz UCHJYAPNOIYULI-YUMQZZPRSA-N 0 0 206.311 0.748 10 0 BCAERN CC(C)CNc1cnc(N)cc1C(N)=O ZINC000300723116 360415260 /nfs/dbraw/zinc/41/52/60/360415260.db2.gz ASGZWDABXZFOEJ-UHFFFAOYSA-N 0 0 208.265 0.831 10 0 BCAERN CC(C)N1C(=O)N[C@H](CC(F)F)C1=O ZINC000306547387 360419145 /nfs/dbraw/zinc/41/91/45/360419145.db2.gz CGVBFQDWHDHFCA-RXMQYKEDSA-N 0 0 206.192 0.970 10 0 BCAERN C[C@H](C(N)=S)C(=O)N1CCSC[C@@H]1C ZINC000069762291 360423679 /nfs/dbraw/zinc/42/36/79/360423679.db2.gz UQYGJBXLNYHAST-NKWVEPMBSA-N 0 0 232.374 0.873 10 0 BCAERN C[C@H]1CSCCN1C(=O)CC(N)=S ZINC000069762255 360423705 /nfs/dbraw/zinc/42/37/05/360423705.db2.gz ORBXAAYGGNDRJC-LURJTMIESA-N 0 0 218.347 0.627 10 0 BCAERN OCCNc1nc(Cl)nc2cc[nH]c21 ZINC000306553155 360426821 /nfs/dbraw/zinc/42/68/21/360426821.db2.gz KTUSIBWTCYKQBB-UHFFFAOYSA-N 0 0 212.640 0.967 10 0 BCAERN COC[C@H]1CCCN(C2=NC(=O)CS2)C1 ZINC000306556030 360429934 /nfs/dbraw/zinc/42/99/34/360429934.db2.gz MDLIPBNYIFYEJW-QMMMGPOBSA-N 0 0 228.317 0.974 10 0 BCAERN Cc1ccnc(S[C@H]2COC[C@H]2O)n1 ZINC000306558276 360431630 /nfs/dbraw/zinc/43/16/30/360431630.db2.gz PBGICEUJAHDTGJ-SFYZADRCSA-N 0 0 212.274 0.637 10 0 BCAERN C[C@@H]1[C@H](O)CCCN1c1nc(N)ns1 ZINC000306560136 360435092 /nfs/dbraw/zinc/43/50/92/360435092.db2.gz RHCYWNBUESQBHD-PHDIDXHHSA-N 0 0 214.294 0.470 10 0 BCAERN O[C@H]1CON(c2ncncc2Br)C1 ZINC000306560345 360435674 /nfs/dbraw/zinc/43/56/74/360435674.db2.gz RINCKIMBEQRIRK-RXMQYKEDSA-N 0 0 246.064 0.352 10 0 BCAERN Cn1ncc(-c2nc(N)no2)c1Br ZINC000306586463 360484773 /nfs/dbraw/zinc/48/47/73/360484773.db2.gz KZJBDZUMNNGJBH-UHFFFAOYSA-N 0 0 244.052 0.815 10 0 BCAERN NC(=O)CSc1cc(N)cc(Cl)n1 ZINC000300775194 360488057 /nfs/dbraw/zinc/48/80/57/360488057.db2.gz DQMVTVIFQHXLDA-UHFFFAOYSA-N 0 0 217.681 0.895 10 0 BCAERN NC(=O)c1ccc(N[C@H]2CCCCNC2=O)cc1 ZINC000020047031 181301446 /nfs/dbraw/zinc/30/14/46/181301446.db2.gz PMCMLMIJNMZYPN-NSHDSACASA-N 0 0 247.298 0.866 10 0 BCAERN O[C@@H](c1ccns1)[C@@H]1COCCO1 ZINC000306572590 360461232 /nfs/dbraw/zinc/46/12/32/360461232.db2.gz HPLUGJUBZDRKPY-POYBYMJQSA-N 0 0 201.247 0.592 10 0 BCAERN COc1cc(CN2C[C@H](O)CO2)sn1 ZINC000306575416 360465171 /nfs/dbraw/zinc/46/51/71/360465171.db2.gz JMAIXKHXMJMICN-LURJTMIESA-N 0 0 216.262 0.260 10 0 BCAERN O=C(C[C@@H]1CCOC1)[C@@H]1COCCO1 ZINC000306575608 360465297 /nfs/dbraw/zinc/46/52/97/360465297.db2.gz JQKOIFBVMRBDIP-WPRPVWTQSA-N 0 0 200.234 0.398 10 0 BCAERN CN(c1cc(C(N)=S)ncn1)C1CC1 ZINC000306599913 360520521 /nfs/dbraw/zinc/52/05/21/360520521.db2.gz SHPCPLVZCYHTIZ-UHFFFAOYSA-N 0 0 208.290 0.709 10 0 BCAERN O=C([O-])[C@@H]1CS[C@@H]([C@H]2CCSC2)[NH2+]1 ZINC000224605991 360522078 /nfs/dbraw/zinc/52/20/78/360522078.db2.gz AXGHVULUVHTPRB-ACZMJKKPSA-N 0 0 219.331 0.855 10 0 BCAERN O=C1[N-]C(=O)[C@]2(CC[N@H+](Cc3ccccc3)C2)O1 ZINC000306603291 360529866 /nfs/dbraw/zinc/52/98/66/360529866.db2.gz DJMOSSVTWMUJNF-CYBMUJFWSA-N 0 0 246.266 0.898 10 0 BCAERN CC1(Nc2cnc(N)cc2C(N)=O)CC1 ZINC000300787018 360503029 /nfs/dbraw/zinc/50/30/29/360503029.db2.gz TURBESQNODAOGC-UHFFFAOYSA-N 0 0 206.249 0.727 10 0 BCAERN Nc1nnnn1-c1cncc(Br)c1 ZINC000300806550 360512183 /nfs/dbraw/zinc/51/21/83/360512183.db2.gz DPGVJVVHPYNXDN-UHFFFAOYSA-N 0 0 241.052 0.402 10 0 BCAERN CN[C@@]1(C(N)=O)COCc2ccccc21 ZINC000226014751 360512354 /nfs/dbraw/zinc/51/23/54/360512354.db2.gz ZXUYWCKHKUKRCZ-NSHDSACASA-N 0 0 206.245 0.117 10 0 BCAERN NC(=O)c1cccc(-n2nnc3cccnc32)c1 ZINC000139090713 181302255 /nfs/dbraw/zinc/30/22/55/181302255.db2.gz LXLOFOZTYIFCHV-UHFFFAOYSA-N 0 0 239.238 0.914 10 0 BCAERN CCOC(=O)c1cc(OCCOC)n[nH]1 ZINC000238260426 360762797 /nfs/dbraw/zinc/76/27/97/360762797.db2.gz SRXSWOFJRBVPLT-UHFFFAOYSA-N 0 0 214.221 0.612 10 0 BCAERN NC(=O)c1cccnc1N1CCC[C@@H]1CCCO ZINC000052761640 181307663 /nfs/dbraw/zinc/30/76/63/181307663.db2.gz ZBTDBNYSTMNUGX-SNVBAGLBSA-N 0 0 249.314 0.922 10 0 BCAERN NC(=O)c1cccnc1N(CCO)C1CCCC1 ZINC000042525932 181307887 /nfs/dbraw/zinc/30/78/87/181307887.db2.gz XWNDVNSDUGTPBJ-UHFFFAOYSA-N 0 0 249.314 0.922 10 0 BCAERN [NH3+][C@H](C(=O)[O-])[C@@H](O)c1sccc1Cl ZINC000306611701 360852684 /nfs/dbraw/zinc/85/26/84/360852684.db2.gz HAOHUFJFWZQWKK-CRCLSJGQSA-N 0 0 221.665 0.847 10 0 BCAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)c1sccc1Cl ZINC000306611704 360852741 /nfs/dbraw/zinc/85/27/41/360852741.db2.gz HAOHUFJFWZQWKK-UHNVWZDZSA-N 0 0 221.665 0.847 10 0 BCAERN NC(=S)C1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000032100625 181315550 /nfs/dbraw/zinc/31/55/50/181315550.db2.gz QAUSXMKBOVTQNW-SECBINFHSA-N 0 0 242.344 0.690 10 0 BCAERN NC(=O)c1nnc(Cc2ccc(F)cc2)o1 ZINC000006820980 181313505 /nfs/dbraw/zinc/31/35/05/181313505.db2.gz WARVZOPATGTHBG-UHFFFAOYSA-N 0 0 221.191 0.898 10 0 BCAERN O=C1CN[C@@H](c2ccc(O)c(Cl)c2)N1 ZINC000306612660 360883454 /nfs/dbraw/zinc/88/34/54/360883454.db2.gz JBRXNRVWFLALLA-SECBINFHSA-N 0 0 212.636 0.764 10 0 BCAERN NC(=S)CNC(=O)c1cccc(F)c1 ZINC000040349449 181315979 /nfs/dbraw/zinc/31/59/79/181315979.db2.gz FOINNBHWNSAVTB-UHFFFAOYSA-N 0 0 212.249 0.842 10 0 BCAERN NC(=S)CCNC(=O)c1cccnc1 ZINC000041218529 181316295 /nfs/dbraw/zinc/31/62/95/181316295.db2.gz BNGWDQKNKLDWQQ-UHFFFAOYSA-N 0 0 209.274 0.488 10 0 BCAERN NC(=S)CN1CCN(c2nccs2)CC1 ZINC000019479100 181316415 /nfs/dbraw/zinc/31/64/15/181316415.db2.gz PMZOPTLVZFOVJZ-UHFFFAOYSA-N 0 0 242.373 0.551 10 0 BCAERN NC(=S)NC(=O)c1cccnc1Cl ZINC000196677148 181318616 /nfs/dbraw/zinc/31/86/16/181318616.db2.gz XIKTWQMSGLOFIM-UHFFFAOYSA-N 0 0 215.665 0.708 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2O)co1 ZINC000629235565 360963677 /nfs/dbraw/zinc/96/36/77/360963677.db2.gz JDMIQYIOGLEOBA-UWVGGRQHSA-N 0 0 225.244 0.468 10 0 BCAERN COC1(CC(=O)N[C@H]2CCOC[C@H]2O)CCC1 ZINC000629234245 360964521 /nfs/dbraw/zinc/96/45/21/360964521.db2.gz BRRHUJMNVDVOJT-VHSXEESVSA-N 0 0 243.303 0.212 10 0 BCAERN COC(C)(C)CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629238325 360966325 /nfs/dbraw/zinc/96/63/25/360966325.db2.gz FDXXYSBWRLMEBL-DTWKUNHWSA-N 0 0 231.292 0.068 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCOC[C@H]2O)cs1 ZINC000629246974 360970797 /nfs/dbraw/zinc/97/07/97/360970797.db2.gz ZUZIXDVKSUKWNN-VHSXEESVSA-N 0 0 241.312 0.936 10 0 BCAERN Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2O)cs1 ZINC000629246970 360971020 /nfs/dbraw/zinc/97/10/20/360971020.db2.gz ZUZIXDVKSUKWNN-NXEZZACHSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@H]1CC12CC2 ZINC000629248108 360971808 /nfs/dbraw/zinc/97/18/08/360971808.db2.gz YADIHFKGVSQJOK-HLTSFMKQSA-N 0 0 211.261 0.053 10 0 BCAERN C[C@H](C(=O)N[C@@H]1CCOC[C@@H]1O)C(C)(F)F ZINC000629244295 360972919 /nfs/dbraw/zinc/97/29/19/360972919.db2.gz JCFAGDJJOHBBHC-PRJMDXOYSA-N 0 0 237.246 0.544 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(C)C[C@H]2C[C@@H](O)C2)O1 ZINC000629256939 360977801 /nfs/dbraw/zinc/97/78/01/360977801.db2.gz ZONCUYDDAQSWAX-CHWFTXMASA-N 0 0 227.304 0.783 10 0 BCAERN CC(C)CC(=O)N[C@H]1CCOC[C@H]1O ZINC000629216797 360954275 /nfs/dbraw/zinc/95/42/75/360954275.db2.gz LPJWHGZHXZRRTN-DTWKUNHWSA-N 0 0 201.266 0.299 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2O)o1 ZINC000629219532 360955440 /nfs/dbraw/zinc/95/54/40/360955440.db2.gz GFPFWLZNNPFCLV-DTWKUNHWSA-N 0 0 225.244 0.468 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2O)cc1 ZINC000629218829 360956454 /nfs/dbraw/zinc/95/64/54/360956454.db2.gz VHVVQIMBUCHJGG-NWDGAFQWSA-N 0 0 235.283 0.875 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCOC[C@H]2O)s1 ZINC000629218890 360956625 /nfs/dbraw/zinc/95/66/25/360956625.db2.gz WCYNCSDJNZJECC-DTWKUNHWSA-N 0 0 241.312 0.936 10 0 BCAERN O=C(CC1CCCC1)N[C@H]1CCOC[C@@H]1O ZINC000629218783 360956668 /nfs/dbraw/zinc/95/66/68/360956668.db2.gz URFLFBMDCKZJKK-QWRGUYRKSA-N 0 0 227.304 0.833 10 0 BCAERN Cc1ncsc1C(=O)N[C@H]1CCOC[C@H]1O ZINC000629224547 360957316 /nfs/dbraw/zinc/95/73/16/360957316.db2.gz GITCJFWDYFZESJ-JGVFFNPUSA-N 0 0 242.300 0.331 10 0 BCAERN O=C(CC[C@@H]1CCCO1)N[C@@H]1CCOC[C@@H]1O ZINC000629224770 360957561 /nfs/dbraw/zinc/95/75/61/360957561.db2.gz NXIUFROCACKYPJ-AXFHLTTASA-N 0 0 243.303 0.212 10 0 BCAERN Cc1ncc(C(=O)N[C@@H]2CCOC[C@@H]2O)s1 ZINC000629230905 360960122 /nfs/dbraw/zinc/96/01/22/360960122.db2.gz LYFIXKJORGGFGA-SFYZADRCSA-N 0 0 242.300 0.331 10 0 BCAERN O=C(CCC1CC1)N[C@H]1CCOC[C@@H]1O ZINC000629232458 360962326 /nfs/dbraw/zinc/96/23/26/360962326.db2.gz JZQBZBNTTYDGJC-UWVGGRQHSA-N 0 0 213.277 0.443 10 0 BCAERN CC1(C)C(C(=O)N[C@H]2CCOC[C@@H]2O)C1(C)C ZINC000629235454 360963204 /nfs/dbraw/zinc/96/32/04/360963204.db2.gz OPLUTUYUAOBFOR-IUCAKERBSA-N 0 0 241.331 0.935 10 0 BCAERN CCCc1[nH]c(=O)[nH]c(=O)c1Br ZINC000039630854 361022528 /nfs/dbraw/zinc/02/25/28/361022528.db2.gz IVGPFRQYDLZFEF-UHFFFAOYSA-N 0 0 233.065 0.778 10 0 BCAERN NC(=S)c1cccnc1-n1ccnc1 ZINC000019489210 181322152 /nfs/dbraw/zinc/32/21/52/181322152.db2.gz XWWZURMYYIBVQX-UHFFFAOYSA-N 0 0 204.258 0.902 10 0 BCAERN NC(=S)c1ccccc1Cn1ncccc1=O ZINC000061403212 181322167 /nfs/dbraw/zinc/32/21/67/181322167.db2.gz YKLUGTNNHNAQSP-UHFFFAOYSA-N 0 0 245.307 0.926 10 0 BCAERN NC(=O)N1CCC[C@@H]1c1ccc(N)nc1 ZINC000238576655 361157057 /nfs/dbraw/zinc/15/70/57/361157057.db2.gz QUIXTEPPLRFYSA-MRVPVSSYSA-N 0 0 206.249 0.879 10 0 BCAERN NN=c1nc(-c2ccc(O)cc2)cn[n-]1 ZINC000238589752 361158490 /nfs/dbraw/zinc/15/84/90/361158490.db2.gz LZZQWORSUAUJLH-UHFFFAOYSA-N 0 0 203.205 0.530 10 0 BCAERN NS(=O)(=O)c1ccc(OC(F)(F)F)nc1 ZINC000238626570 361167419 /nfs/dbraw/zinc/16/74/19/361167419.db2.gz NHFGWUFBTACNQZ-UHFFFAOYSA-N 0 0 242.178 0.628 10 0 BCAERN CC1(O)CN([S@@](=O)c2ccccc2)C1 ZINC000306619008 361194046 /nfs/dbraw/zinc/19/40/46/361194046.db2.gz SRJAXDLRMDFOMI-AWEZNQCLSA-N 0 0 211.286 0.776 10 0 BCAERN C[C@H]1C[NH2+]C[C@H]([N-]C(=O)C(F)(F)F)C1 ZINC000306619175 361194138 /nfs/dbraw/zinc/19/41/38/361194138.db2.gz UPFLPSBZAYPODU-PHDIDXHHSA-N 0 0 210.199 0.663 10 0 BCAERN CC1(O)CN([S@](=O)c2ccccc2)C1 ZINC000306619010 361194558 /nfs/dbraw/zinc/19/45/58/361194558.db2.gz SRJAXDLRMDFOMI-CQSZACIVSA-N 0 0 211.286 0.776 10 0 BCAERN C[C@@H]1CCSCCN1c1n[nH]c(N)n1 ZINC000306625577 361285101 /nfs/dbraw/zinc/28/51/01/361285101.db2.gz GYYYBPXEXMUPHP-ZCFIWIBFSA-N 0 0 213.310 0.719 10 0 BCAERN C[C@@H]1C[C@@H](O)C[N@@H+]1C[C@H]1COCCC1=O ZINC000306625935 361291430 /nfs/dbraw/zinc/29/14/30/361291430.db2.gz HKKJIPUGNJATHQ-KXUCPTDWSA-N 0 0 213.277 0.047 10 0 BCAERN COc1ccnc(NC[C@H](C)[S@@](C)=O)n1 ZINC000159872049 361292274 /nfs/dbraw/zinc/29/22/74/361292274.db2.gz JHUJCSDFPRXSCS-ZIDLFYJRSA-N 0 0 229.305 0.664 10 0 BCAERN C[C@H](O)[C@H](C)Nc1ncnc(Cl)c1N ZINC000231521554 361334010 /nfs/dbraw/zinc/33/40/10/361334010.db2.gz HLCIADODRYBTST-WHFBIAKZSA-N 0 0 216.672 0.893 10 0 BCAERN CC(C)OCC(=O)N[C@H]1CCO[C@H]1C ZINC000162683555 361360156 /nfs/dbraw/zinc/36/01/56/361360156.db2.gz VUMSMPZAUUZZHL-IUCAKERBSA-N 0 0 201.266 0.705 10 0 BCAERN N#Cc1cc(OC(F)(F)F)nc(C(N)=O)c1 ZINC000381375973 361382730 /nfs/dbraw/zinc/38/27/30/361382730.db2.gz IYJUJWZNXVHXPU-UHFFFAOYSA-N 0 0 231.133 0.951 10 0 BCAERN Nc1cnccc1[S@@](=O)[C@H]1CCOC1 ZINC000070072849 361402588 /nfs/dbraw/zinc/40/25/88/361402588.db2.gz IJUVCLQKYYYQHZ-JKYUHCHBSA-N 0 0 212.274 0.560 10 0 BCAERN CCn1cc(NS(=O)(=O)CC)cn1 ZINC000070226621 361484560 /nfs/dbraw/zinc/48/45/60/361484560.db2.gz SUTBPKMCCZPEJC-UHFFFAOYSA-N 0 0 203.267 0.665 10 0 BCAERN CC(C)S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000070227771 361486675 /nfs/dbraw/zinc/48/66/75/361486675.db2.gz FOCWFYRZUBIDRS-DTORHVGOSA-N 0 0 221.322 0.834 10 0 BCAERN CC(C)S(=O)(=O)N[C@H]1CCC[C@H](O)C1 ZINC000070228005 361487768 /nfs/dbraw/zinc/48/77/68/361487768.db2.gz CTUBREAQHNGVNE-IUCAKERBSA-N 0 0 221.322 0.618 10 0 BCAERN Cn1c(S[C@H]2CCC(=O)C2)n[nH]c1=O ZINC000070234010 361488706 /nfs/dbraw/zinc/48/87/06/361488706.db2.gz QFBRVPXARCZWOR-LURJTMIESA-N 0 0 213.262 0.322 10 0 BCAERN Cc1cc(O)cc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000629633036 361523797 /nfs/dbraw/zinc/52/37/97/361523797.db2.gz HKBSADYSGHZLEH-SSDOTTSWSA-N 0 0 237.259 0.696 10 0 BCAERN CN1CC[C@@H](n2cc(Cl)c(N)n2)C1=O ZINC000070583514 361572391 /nfs/dbraw/zinc/57/23/91/361572391.db2.gz LCIDDFHGXHWOCY-ZCFIWIBFSA-N 0 0 214.656 0.522 10 0 BCAERN NC(=S)c1cnc(N2CCCC2)cn1 ZINC000070582072 361571293 /nfs/dbraw/zinc/57/12/93/361571293.db2.gz HMPHBRHYPUCQTM-UHFFFAOYSA-N 0 0 208.290 0.711 10 0 BCAERN C[C@@H]1C[C@@H]1Nc1cnc(C(N)=S)cn1 ZINC000070582243 361571606 /nfs/dbraw/zinc/57/16/06/361571606.db2.gz GOLQUAFWMWALIY-RITPCOANSA-N 0 0 208.290 0.931 10 0 BCAERN CCNS(=O)(=O)N1CCCC[C@H]1C(C)=O ZINC000160600776 361663774 /nfs/dbraw/zinc/66/37/74/361663774.db2.gz MIIRQMZBLSJELX-VIFPVBQESA-N 0 0 234.321 0.284 10 0 BCAERN [NH3+]C1CCN(C(=O)CCCC(=O)[O-])CC1 ZINC000042429892 181343843 /nfs/dbraw/zinc/34/38/43/181343843.db2.gz ANLLZSXSMKUOBQ-UHFFFAOYSA-N 0 0 214.265 0.191 10 0 BCAERN O=S1(=O)CCN[C@@H]2CCCCC[C@H]21 ZINC000070627599 361680589 /nfs/dbraw/zinc/68/05/89/361680589.db2.gz VUTCAKLBERIRTD-RKDXNWHRSA-N 0 0 203.307 0.706 10 0 BCAERN CS(=O)(=O)N1CCCC[C@@H]1C(N)=S ZINC000070662961 361702988 /nfs/dbraw/zinc/70/29/88/361702988.db2.gz YCLJWWIOEWADAN-ZCFIWIBFSA-N 0 0 222.335 0.087 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H]1C(N)=S ZINC000070661854 361699297 /nfs/dbraw/zinc/69/92/97/361699297.db2.gz FQENLABHPOSQIS-ZCFIWIBFSA-N 0 0 222.335 0.087 10 0 BCAERN COC(OC)[C@H]1CC2(CCC1=O)OCCO2 ZINC000713938958 541302738 /nfs/dbraw/zinc/30/27/38/541302738.db2.gz AXNMLLHGCSEOJU-QMMMGPOBSA-N 0 0 230.260 0.718 10 0 BCAERN Cc1nonc1Cn1nc(C)c(N)c1C ZINC000069795315 541304269 /nfs/dbraw/zinc/30/42/69/541304269.db2.gz ZDNRAWJGKFJZSY-UHFFFAOYSA-N 0 0 207.237 0.822 10 0 BCAERN COC(=O)[C@@]1(C)N[C@H](C)Cc2nc[nH]c21 ZINC000584883730 541306718 /nfs/dbraw/zinc/30/67/18/541306718.db2.gz ADWRWKGBUKIRCV-LDWIPMOCSA-N 0 0 209.249 0.332 10 0 BCAERN CCCc1nccn1C[C@H](N)C(=O)OC ZINC000069964560 541307913 /nfs/dbraw/zinc/30/79/13/541307913.db2.gz XCRMJDFGRHQMID-QMMMGPOBSA-N 0 0 211.265 0.336 10 0 BCAERN CCCc1nccn1C[C@H]([NH2+]C)C(=O)[O-] ZINC000069964639 541307995 /nfs/dbraw/zinc/30/79/95/541307995.db2.gz DPZVKRNZEPVMJK-QMMMGPOBSA-N 0 0 211.265 0.508 10 0 BCAERN COC(=O)c1nnn2c1NC[C@@H]1CCC[C@@H]12 ZINC000234566766 541311597 /nfs/dbraw/zinc/31/15/97/541311597.db2.gz GKLJFQCLANDMIT-BQBZGAKWSA-N 0 0 222.248 0.831 10 0 BCAERN CN1CCO[C@H](C(=O)Cc2ccco2)C1 ZINC000130667146 363935105 /nfs/dbraw/zinc/93/51/05/363935105.db2.gz KRDZLLGKTQALTH-NSHDSACASA-N 0 0 209.245 0.722 10 0 BCAERN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCOC[C@H]1C ZINC000252604775 363989348 /nfs/dbraw/zinc/98/93/48/363989348.db2.gz PCMGLZRXYKSQFC-HRDYMLBCSA-N 0 0 201.266 0.816 10 0 BCAERN COC(=O)C(=O)c1ccc(OC(C)=O)cc1 ZINC000139553916 364087126 /nfs/dbraw/zinc/08/71/26/364087126.db2.gz WKZNENVLIZXYAO-UHFFFAOYSA-N 0 0 222.196 0.968 10 0 BCAERN CCOC(=O)c1nc(C(N)=O)cs1 ZINC000130898354 364159078 /nfs/dbraw/zinc/15/90/78/364159078.db2.gz REVDFZUTGNMYFV-UHFFFAOYSA-N 0 0 200.219 0.419 10 0 BCAERN COC(=O)C(=O)Nc1ccc(Cl)nn1 ZINC000116373227 370766217 /nfs/dbraw/zinc/76/62/17/370766217.db2.gz AOTHHPYCUAGPNR-UHFFFAOYSA-N 0 0 215.596 0.242 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCc1ccc(C(N)=O)cc1 ZINC000170805712 364283185 /nfs/dbraw/zinc/28/31/85/364283185.db2.gz OZYLCNMQOGWJDL-KCJUWKMLSA-N 0 0 247.298 0.993 10 0 BCAERN Cn1cc(Oc2nnc(CN)s2)cn1 ZINC000161307803 364309573 /nfs/dbraw/zinc/30/95/73/364309573.db2.gz NUYALIVPRGVDRK-UHFFFAOYSA-N 0 0 211.250 0.523 10 0 BCAERN CC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@@H]1C ZINC000170816682 364355924 /nfs/dbraw/zinc/35/59/24/364355924.db2.gz GTRIELASFHUCDR-HGNGGELXSA-N 0 0 210.277 0.522 10 0 BCAERN COC[C@@H](C)C(=O)N(CC(=O)OC)C(C)C ZINC000103379458 541357292 /nfs/dbraw/zinc/35/72/92/541357292.db2.gz HUIMEBJMKVZPRM-SECBINFHSA-N 0 0 231.292 0.679 10 0 BCAERN [NH3+]CCC(=O)NC1CCC(C(=O)[O-])CC1 ZINC000040483284 181366614 /nfs/dbraw/zinc/36/66/14/181366614.db2.gz YWJXGGJDLFLZNW-UHFFFAOYSA-N 0 0 214.265 0.095 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)[C@@H]1C ZINC000247101869 364618538 /nfs/dbraw/zinc/61/85/38/364618538.db2.gz WGNCWOWMERVRAU-HLTSFMKQSA-N 0 0 210.277 0.379 10 0 BCAERN [NH3+]CCC(=O)N[C@H]1CCC[C@H](C(=O)[O-])C1 ZINC000070501566 181368714 /nfs/dbraw/zinc/36/87/14/181368714.db2.gz JZFLYLQSHRNSAH-YUMQZZPRSA-N 0 0 214.265 0.095 10 0 BCAERN [NH3+]CCC(=O)Nc1ccccc1C(=O)[O-] ZINC000040472794 181370320 /nfs/dbraw/zinc/37/03/20/181370320.db2.gz WCSSTAYUJSWQLN-UHFFFAOYSA-N 0 0 208.217 0.672 10 0 BCAERN [NH3+]CCCC(=O)N1CCCC[C@H]1C(=O)[O-] ZINC000040472147 181371672 /nfs/dbraw/zinc/37/16/72/181371672.db2.gz JSHJLFFAMVJUTC-QMMMGPOBSA-N 0 0 214.265 0.191 10 0 BCAERN [NH3+]CCCC(=O)N1CCC(C(=O)[O-])CC1 ZINC000040471479 181371819 /nfs/dbraw/zinc/37/18/19/181371819.db2.gz HAULTIDUDOTAOI-UHFFFAOYSA-N 0 0 214.265 0.049 10 0 BCAERN CCOC(=O)c1cc(-c2c[nH]cn2)[nH]n1 ZINC000143568246 541393484 /nfs/dbraw/zinc/39/34/84/541393484.db2.gz GBVLGVMBPNPGHG-UHFFFAOYSA-N 0 0 206.205 0.977 10 0 BCAERN C[C@@H](c1ccc(F)cn1)S(N)(=O)=O ZINC000150328104 541430500 /nfs/dbraw/zinc/43/05/00/541430500.db2.gz XMWVQHWZRGHICB-YFKPBYRVSA-N 0 0 204.226 0.570 10 0 BCAERN [NH3+]CCCNC(=O)Nc1ccccc1C(=O)[O-] ZINC000051355318 181381890 /nfs/dbraw/zinc/38/18/90/181381890.db2.gz VGUFVWJQLAVJTH-UHFFFAOYSA-N 0 0 237.259 0.855 10 0 BCAERN COCCCCNC(=O)[C@H](C)COC ZINC000171450958 365200210 /nfs/dbraw/zinc/20/02/10/365200210.db2.gz ILFUOYXRTHCCDL-SECBINFHSA-N 0 0 203.282 0.812 10 0 BCAERN COCCCCNC(=O)[C@@H](C)COC ZINC000171450955 365200814 /nfs/dbraw/zinc/20/08/14/365200814.db2.gz ILFUOYXRTHCCDL-VIFPVBQESA-N 0 0 203.282 0.812 10 0 BCAERN COC(=O)c1ccn(-c2ccnn2C)c1 ZINC000116552972 370805806 /nfs/dbraw/zinc/80/58/06/370805806.db2.gz JKWIRPOHHYSRIK-UHFFFAOYSA-N 0 0 205.217 0.997 10 0 BCAERN COC[C@@H](C)C(=O)N1CCCN(C(C)=O)CC1 ZINC000171523758 365209709 /nfs/dbraw/zinc/20/97/09/365209709.db2.gz FDKPMPVHQQQSFQ-SNVBAGLBSA-N 0 0 242.319 0.350 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@](C)(O)C1 ZINC000152630020 541455476 /nfs/dbraw/zinc/45/54/76/541455476.db2.gz JKOSCWQQOAAUGW-MWLCHTKSSA-N 0 0 215.293 0.642 10 0 BCAERN CC(C)NC(=O)N[C@@H]1CC[C@@H](CO)C1 ZINC000675060364 541463324 /nfs/dbraw/zinc/46/33/24/541463324.db2.gz XSIBLRBTXCOUHT-RKDXNWHRSA-N 0 0 200.282 0.855 10 0 BCAERN O=Cc1cccnc1N1C[C@@H]2C[C@H]1CO2 ZINC000675063279 541464584 /nfs/dbraw/zinc/46/45/84/541464584.db2.gz AOIYASZAWQLBSL-UWVGGRQHSA-N 0 0 204.229 0.872 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)C[C@@H]2CO)s1 ZINC000675064005 541466014 /nfs/dbraw/zinc/46/60/14/541466014.db2.gz FCTLIGMOZLKFPP-SFYZADRCSA-N 0 0 227.285 0.493 10 0 BCAERN O=Cc1cc(N2C[C@@H](O)C[C@@H]2CO)cs1 ZINC000675064787 541466800 /nfs/dbraw/zinc/46/68/00/541466800.db2.gz SRDSGTPCEAOXJI-APPZFPTMSA-N 0 0 227.285 0.493 10 0 BCAERN COCC(=O)NC1CC(NCC(F)(F)F)C1 ZINC000685947618 541496985 /nfs/dbraw/zinc/49/69/85/541496985.db2.gz MVEYEFZXHWCFGO-UHFFFAOYSA-N 0 0 240.225 0.432 10 0 BCAERN C[C@H]1CC[C@H](Cn2cccc(N)c2=O)O1 ZINC000232000740 541503641 /nfs/dbraw/zinc/50/36/41/541503641.db2.gz CZUKCTXSFYPPQV-DTWKUNHWSA-N 0 0 208.261 0.998 10 0 BCAERN CC(C)[C@@H]1CCNc2nc(C(N)=O)nn21 ZINC000232691523 541504550 /nfs/dbraw/zinc/50/45/50/541504550.db2.gz WJBAWFZHEOCSLN-LURJTMIESA-N 0 0 209.253 0.390 10 0 BCAERN c1nc2n(n1)C[C@H](c1ccncc1)CN2 ZINC000232557359 541505079 /nfs/dbraw/zinc/50/50/79/541505079.db2.gz VSHZKRYLXSBNRG-SECBINFHSA-N 0 0 201.233 0.882 10 0 BCAERN CCc1nc2n(n1)[C@H](C(OC)OC)CCN2 ZINC000234231132 541512000 /nfs/dbraw/zinc/51/20/00/541512000.db2.gz NUSMJEZKLUTNST-ZETCQYMHSA-N 0 0 226.280 0.816 10 0 BCAERN CCn1cc(N)c(=O)n(C/C=C/Cl)c1=O ZINC000234243031 541512132 /nfs/dbraw/zinc/51/21/32/541512132.db2.gz HRAOOZLOOMWTOJ-ONEGZZNKSA-N 0 0 229.667 0.365 10 0 BCAERN CC[C@@H]1[C@@H](C)CNc2c(C(N)=O)cnn21 ZINC000233928807 541509708 /nfs/dbraw/zinc/50/97/08/541509708.db2.gz KMXFQFPKUHORAG-POYBYMJQSA-N 0 0 208.265 0.995 10 0 BCAERN O=C1NCCCC[C@H]1CC1(CO)COC1 ZINC000384685493 541515777 /nfs/dbraw/zinc/51/57/77/541515777.db2.gz HFGBBLUUVBEWII-VIFPVBQESA-N 0 0 213.277 0.302 10 0 BCAERN COCC[NH2+]Cc1cnc2ccnn2c1 ZINC000380350219 367189423 /nfs/dbraw/zinc/18/94/23/367189423.db2.gz UZPXUXDSDUDMPN-UHFFFAOYSA-N 0 0 206.249 0.465 10 0 BCAERN CO[C@H](C)c1nc(=N[C@H](C)[C@H](C)[NH3+])s[n-]1 ZINC000381729737 367451094 /nfs/dbraw/zinc/45/10/94/367451094.db2.gz KUNLIXQFVIKBLA-RRKCRQDMSA-N 0 0 230.337 0.815 10 0 BCAERN COC[C@](C)(O)CNC(=O)[C@@H]1CCC[C@@H]1C ZINC000382533433 367534519 /nfs/dbraw/zinc/53/45/19/367534519.db2.gz AYVTYUYJSMVKDP-HOSYDEDBSA-N 0 0 229.320 0.936 10 0 BCAERN COCc1cnc(CN[C@@H]2C[C@H]2CO)s1 ZINC000382347295 367510672 /nfs/dbraw/zinc/51/06/72/367510672.db2.gz FQIZCYKMZQRMIK-IONNQARKSA-N 0 0 228.317 0.760 10 0 BCAERN Cc1nc(C)c(CNC(=O)[C@H]2CNC(=O)C2)o1 ZINC000383046125 367591525 /nfs/dbraw/zinc/59/15/25/367591525.db2.gz IWJMIIMGRSIQHQ-MRVPVSSYSA-N 0 0 237.259 0.044 10 0 BCAERN CCCN(CC(=O)[O-])C(=O)[C@@H]1CCC[NH2+][C@@H]1C ZINC000384307053 367682984 /nfs/dbraw/zinc/68/29/84/367682984.db2.gz AQMZSTKFCLENCP-NXEZZACHSA-N 0 0 242.319 0.698 10 0 BCAERN CCOC(=O)CN1CCC[C@H](O)[C@H]1C ZINC000384796836 367733328 /nfs/dbraw/zinc/73/33/28/367733328.db2.gz WXNNFPDNDZOIMS-BDAKNGLRSA-N 0 0 201.266 0.395 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC(C)(C)C1 ZINC000081351270 370873169 /nfs/dbraw/zinc/87/31/69/370873169.db2.gz JECVZPHYTRUZBT-SSDOTTSWSA-N 0 0 213.281 0.302 10 0 BCAERN COCCN1CCN(C(=O)[C@@H]2C[C@H]2C)C[C@H]1C ZINC000117288356 370895651 /nfs/dbraw/zinc/89/56/51/370895651.db2.gz YGKUQOQXGYZNND-IJLUTSLNSA-N 0 0 240.347 0.822 10 0 BCAERN CC(=O)c1cccc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000027466793 368238093 /nfs/dbraw/zinc/23/80/93/368238093.db2.gz ZKWZTVIXLSOLQE-SSDOTTSWSA-N 0 0 249.270 0.885 10 0 BCAERN C[C@H]1CN(CC(=O)NCC2CC2)C[C@H](C)O1 ZINC000042242352 368303116 /nfs/dbraw/zinc/30/31/16/368303116.db2.gz WVLUFPGBLLDHHE-UWVGGRQHSA-N 0 0 226.320 0.622 10 0 BCAERN N=C1NC(=O)[C@@H]2C=C3CCCC3=C[C@@H]2N1 ZINC000231536937 368366491 /nfs/dbraw/zinc/36/64/91/368366491.db2.gz NQYSCRBHMIPYDR-BDAKNGLRSA-N 0 0 203.245 0.466 10 0 BCAERN COC(=O)C(C)(Br)C(=O)OC ZINC000039268196 368330360 /nfs/dbraw/zinc/33/03/60/368330360.db2.gz YQTLPVHRPGZEJE-UHFFFAOYSA-N 0 0 225.038 0.486 10 0 BCAERN COC(=O)[C@H]1CNN[C@@H]1c1ccc(F)cc1 ZINC000071602542 368334958 /nfs/dbraw/zinc/33/49/58/368334958.db2.gz DRYLWACQSPQRJY-VHSXEESVSA-N 0 0 224.235 0.764 10 0 BCAERN CCOC(=O)C1=CN2CCN(C)C(=O)C2C1=O ZINC000147450604 368350525 /nfs/dbraw/zinc/35/05/25/368350525.db2.gz USKYLQVNBUQBQH-UHFFFAOYSA-N 0 0 238.243 0.456 10 0 BCAERN COC(=O)C[C@H]1NC(=O)c2cc(O)ccc21 ZINC000201083608 368353929 /nfs/dbraw/zinc/35/39/29/368353929.db2.gz PENPNQLCTYZFIS-SECBINFHSA-N 0 0 221.212 0.740 10 0 BCAERN C[C@@H](CC(=O)N1CCOC1=O)[C@@H]1C=CC(=O)O1 ZINC000222728820 368359940 /nfs/dbraw/zinc/35/99/40/368359940.db2.gz DEEFIHQAAMXSEB-YUMQZZPRSA-N 0 0 239.227 0.473 10 0 BCAERN C[C@@H]1C[C@H]2C(=O)N(C[C@H]3CO3)C(=O)[C@H]2C1 ZINC000253215276 368623466 /nfs/dbraw/zinc/62/34/66/368623466.db2.gz CMIVIORIIAWGJS-XSPKLOCKSA-N 0 0 209.245 0.416 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](O)C[N@@H+](Cc2ccccc2)C1 ZINC000084043976 368846642 /nfs/dbraw/zinc/84/66/42/368846642.db2.gz KAGQKUPTQWTGOJ-NEPJUHHUSA-N 0 0 235.283 0.954 10 0 BCAERN COC(=O)c1cccc([C@@H]([NH3+])CC(=O)[O-])c1 ZINC000044196841 368894377 /nfs/dbraw/zinc/89/43/77/368894377.db2.gz GBMGCKXRUBNWMB-VIFPVBQESA-N 0 0 223.228 0.948 10 0 BCAERN COC(=O)c1ccc2c(cc[nH]c2=O)n1 ZINC000113585693 368896974 /nfs/dbraw/zinc/89/69/74/368896974.db2.gz QIZCUBWNLDWOJH-UHFFFAOYSA-N 0 0 204.185 0.710 10 0 BCAERN Nc1ncc(Cl)c(O[C@@H]2CCOC2)n1 ZINC000087848880 368899443 /nfs/dbraw/zinc/89/94/43/368899443.db2.gz AJJJJFDZNUCYTB-RXMQYKEDSA-N 0 0 215.640 0.880 10 0 BCAERN COC(=O)c1cc(F)c(=O)n(C)c1Cl ZINC000113727650 368903274 /nfs/dbraw/zinc/90/32/74/368903274.db2.gz NSOSKLUINXGABQ-UHFFFAOYSA-N 0 0 219.599 0.964 10 0 BCAERN O=C1NC[C@@H]2CCCc3ccccc3N2C1=O ZINC000114408427 368939134 /nfs/dbraw/zinc/93/91/34/368939134.db2.gz BLOFWNUMWCEDIT-JTQLQIEISA-N 0 0 230.267 0.854 10 0 BCAERN O=C1c2ccccc2CN1[C@@H]1CCC(=O)NC1=O ZINC000005127156 369005842 /nfs/dbraw/zinc/00/58/42/369005842.db2.gz WENKGSGGXGQHSH-SNVBAGLBSA-N 0 0 244.250 0.448 10 0 BCAERN OCC[N@@H+]1CCCC[C@H]1c1ccnnc1 ZINC000616616404 369102885 /nfs/dbraw/zinc/10/28/85/369102885.db2.gz MUJNTTZBEPDNQP-NSHDSACASA-N 0 0 207.277 0.996 10 0 BCAERN O=C([O-])[C@@H](c1nccs1)N1CC[NH2+]CC1 ZINC000161455584 369094759 /nfs/dbraw/zinc/09/47/59/369094759.db2.gz KMFFJYMHVQWONK-SSDOTTSWSA-N 0 0 227.289 0.174 10 0 BCAERN C[C@@H](O)CNc1nc(N)cc(Br)n1 ZINC000161456950 369095423 /nfs/dbraw/zinc/09/54/23/369095423.db2.gz JJDXYEVTLKYFKY-SCSAIBSYSA-N 0 0 247.096 0.614 10 0 BCAERN Nc1cc(Br)nc(NCCCO)n1 ZINC000161452692 369095500 /nfs/dbraw/zinc/09/55/00/369095500.db2.gz FAHIFMVGOZJGDU-UHFFFAOYSA-N 0 0 247.096 0.616 10 0 BCAERN Cc1cc(CO)nc(C[C@H]2CCCO2)n1 ZINC000054830309 369101639 /nfs/dbraw/zinc/10/16/39/369101639.db2.gz DTTFLQSQJVQVKT-SNVBAGLBSA-N 0 0 208.261 0.999 10 0 BCAERN [NH3+]C[C@H](COCC(=O)[O-])C(F)(F)F ZINC000071372609 181443262 /nfs/dbraw/zinc/44/32/62/181443262.db2.gz VUMXBZASHLTAHM-SCSAIBSYSA-N 0 0 201.144 0.225 10 0 BCAERN NS(=O)(=O)N1c2ccccc2NC[C@H]1F ZINC000616692936 369115423 /nfs/dbraw/zinc/11/54/23/369115423.db2.gz XKRFXXHDDCVUJU-QMMMGPOBSA-N 0 0 231.252 0.418 10 0 BCAERN [NH3+]C[C@H](O)C[P@@](=O)([O-])Cc1ccccc1 ZINC000013743029 181450144 /nfs/dbraw/zinc/45/01/44/181450144.db2.gz XLEZOJURISRRBU-JTQLQIEISA-N 0 0 229.216 0.777 10 0 BCAERN NC(=O)[C@H]1c2ccccc2CCN1C(N)=O ZINC000616691060 369113816 /nfs/dbraw/zinc/11/38/16/369113816.db2.gz DSBPXIHFRVJELW-SECBINFHSA-N 0 0 219.244 0.150 10 0 BCAERN CCN1CCO[C@H](CNc2cnccn2)C1 ZINC000123039085 369216128 /nfs/dbraw/zinc/21/61/28/369216128.db2.gz LEYZULIJGFNOIE-SNVBAGLBSA-N 0 0 222.292 0.609 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)c2cnn(C)c2)O1 ZINC000156179396 326221300 /nfs/dbraw/zinc/22/13/00/326221300.db2.gz ZDFKHSDMRSLLOG-SCZZXKLOSA-N 0 0 223.276 0.950 10 0 BCAERN O[C@H]1CCN(c2cc(Br)ncn2)C1 ZINC000160683922 259537826 /nfs/dbraw/zinc/53/78/26/259537826.db2.gz OKOOTIVIBXCUJT-LURJTMIESA-N 0 0 244.092 0.810 10 0 BCAERN CCOC(=O)c1c(=O)[nH]c2c(C)cc[nH]c1-2 ZINC000108340282 369388937 /nfs/dbraw/zinc/38/89/37/369388937.db2.gz PZEOPSHJFMMTBY-SSDOTTSWSA-N 0 0 220.228 0.989 10 0 BCAERN COC(=O)c1cn(CCC[C@H]2CCOC2)nn1 ZINC000400605963 369351284 /nfs/dbraw/zinc/35/12/84/369351284.db2.gz GWNLPRATNWVRPO-VIFPVBQESA-N 0 0 239.275 0.881 10 0 BCAERN CNc1nc(N)c(C(=O)OC)nc1Cl ZINC000200434430 369357368 /nfs/dbraw/zinc/35/73/68/369357368.db2.gz HQBNNWNATXSQHR-UHFFFAOYSA-N 0 0 216.628 0.541 10 0 BCAERN CC(C)CC(=O)N1CC[C@@H]2OCC[NH2+][C@H]2C1 ZINC000404080391 369418643 /nfs/dbraw/zinc/41/86/43/369418643.db2.gz RXTLBBPDUKHYEQ-QWRGUYRKSA-N 0 0 226.320 0.622 10 0 BCAERN Cc1ccc(CSC[C@@H](O)CO)cn1 ZINC000405560116 369466760 /nfs/dbraw/zinc/46/67/60/369466760.db2.gz SFNIPILQTXMSGQ-JTQLQIEISA-N 0 0 213.302 0.976 10 0 BCAERN NC(=O)[C@H]1CCCN1C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251413153 369794283 /nfs/dbraw/zinc/79/42/83/369794283.db2.gz RGWPQICUPXQUIK-UTINFBMNSA-N 0 0 222.288 0.509 10 0 BCAERN COC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251545227 369852866 /nfs/dbraw/zinc/85/28/66/369852866.db2.gz KWAKEKATMQBIPC-LURQLKTLSA-N 0 0 211.261 0.710 10 0 BCAERN CC1C[C@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CNC(=O)C1 ZINC000620434479 369875404 /nfs/dbraw/zinc/87/54/04/369875404.db2.gz RIWXAKWGPNPZRL-QBUCEGOBSA-N 0 0 236.315 0.912 10 0 BCAERN CCOC(=O)c1nc2c(s1)CNC2=O ZINC000307461569 370001943 /nfs/dbraw/zinc/00/19/43/370001943.db2.gz JGCMILWEGAEZEY-UHFFFAOYSA-N 0 0 212.230 0.563 10 0 BCAERN CCO[C@@H]1C[C@@H]1C(=O)NC1CC(CO)C1 ZINC000620887553 370044165 /nfs/dbraw/zinc/04/41/65/370044165.db2.gz ZTHMKNIKOPYYCC-HORUIINNSA-N 0 0 213.277 0.299 10 0 BCAERN COc1ccc(C(=O)NC2CC(CO)C2)cn1 ZINC000620887657 370044215 /nfs/dbraw/zinc/04/42/15/370044215.db2.gz HQKYZMDEELVNHZ-UHFFFAOYSA-N 0 0 236.271 0.591 10 0 BCAERN CN1C[C@H](CNC(=O)c2ccccc2)CC1=O ZINC000074862915 370049484 /nfs/dbraw/zinc/04/94/84/370049484.db2.gz UCOQRBDOWRSZDT-JTQLQIEISA-N 0 0 232.283 0.895 10 0 BCAERN COC(=O)[C@@H]1CCCCN1Cc1nncn1C ZINC000111364586 370137269 /nfs/dbraw/zinc/13/72/69/370137269.db2.gz LAOOZIGFDITVJR-VIFPVBQESA-N 0 0 238.291 0.343 10 0 BCAERN Cc1oc2nc[nH]c(=O)c2c1C(=O)N[C@H]1C[C@@H]1C ZINC000075524710 370141854 /nfs/dbraw/zinc/14/18/54/370141854.db2.gz YEXJZSPOJRBKHH-FSPLSTOPSA-N 0 0 247.254 0.963 10 0 BCAERN OC[C@H]1COCCN1Cc1cncc(Cl)c1 ZINC000621316021 370242810 /nfs/dbraw/zinc/24/28/10/370242810.db2.gz YPLUYVNHDRFFQG-NSHDSACASA-N 0 0 242.706 0.928 10 0 BCAERN Cc1nnc2c(N[C@@H]3C[C@H]3CO)nccn12 ZINC000309717883 370247856 /nfs/dbraw/zinc/24/78/56/370247856.db2.gz UQKGEAMFFYGJAC-JGVFFNPUSA-N 0 0 219.248 0.225 10 0 BCAERN O=C1NCCC[C@H]1Nc1nccc2nccnc21 ZINC000621258698 370191515 /nfs/dbraw/zinc/19/15/15/370191515.db2.gz VTXGMXINSXHJBO-SECBINFHSA-N 0 0 243.270 0.715 10 0 BCAERN CCN1CCO[C@@H](CNCc2nccn2C)C1 ZINC000113266934 370397421 /nfs/dbraw/zinc/39/74/21/370397421.db2.gz VNTIMSLDUQDPTN-NSHDSACASA-N 0 0 238.335 0.230 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CCC(O)(CO)CC1 ZINC000313601791 370597511 /nfs/dbraw/zinc/59/75/11/370597511.db2.gz LZVOYKOPRLCZCQ-WDEREUQCSA-N 0 0 241.331 0.768 10 0 BCAERN CCCn1c(N)c(N=O)c(=O)n(C2CC2)c1=O ZINC000115253348 370632303 /nfs/dbraw/zinc/63/23/03/370632303.db2.gz KGOJCWYYEGOTMQ-UHFFFAOYSA-N 0 0 238.247 0.735 10 0 BCAERN O=C(NC[C@H]1CCn2ccnc2C1)c1ccn[nH]1 ZINC000328628719 371132936 /nfs/dbraw/zinc/13/29/36/371132936.db2.gz NZGVAHXVYJSIKL-VIFPVBQESA-N 0 0 245.286 0.599 10 0 BCAERN NN1CCC[C@H]1C(=O)Nc1ccc2c(c1)OCO2 ZINC000039073078 181510380 /nfs/dbraw/zinc/51/03/80/181510380.db2.gz FAVPRFVSZUPUAY-VIFPVBQESA-N 0 0 249.270 0.692 10 0 BCAERN CCNC(=O)NC[C@H]1CN(CC)CCO1 ZINC000123948217 371130053 /nfs/dbraw/zinc/13/00/53/371130053.db2.gz GCLAYMNZANROEJ-VIFPVBQESA-N 0 0 215.297 0.026 10 0 BCAERN CCOC(=O)CN(C)Cc1nnc(C)n1CC ZINC000154993522 371187828 /nfs/dbraw/zinc/18/78/28/371187828.db2.gz YRDCOAHJZNCIQH-UHFFFAOYSA-N 0 0 240.307 0.601 10 0 BCAERN NS(=O)(=O)[C@@H]1C(F)=CN=C[C@@H]1OC1CC1 ZINC000095734433 181528790 /nfs/dbraw/zinc/52/87/90/181528790.db2.gz NNVCBVNFAQODBM-JGVFFNPUSA-N 0 0 234.252 0.086 10 0 BCAERN NS(=O)(=O)c1ccc(-n2[nH]ccc2=O)cc1 ZINC000039951981 181532168 /nfs/dbraw/zinc/53/21/68/181532168.db2.gz SIZINQKRZSIHPM-UHFFFAOYSA-N 0 0 239.256 0.057 10 0 BCAERN NS(=O)(=O)c1cnc(C=O)c(OC2CC2)c1 ZINC000095741723 181532903 /nfs/dbraw/zinc/53/29/03/181532903.db2.gz PUSXNTINOFFUDI-UHFFFAOYSA-N 0 0 242.256 0.083 10 0 BCAERN [NH3+][C@H](COC(F)(F)C(F)(F)F)C(=O)[O-] ZINC000071792888 181622181 /nfs/dbraw/zinc/62/21/81/181622181.db2.gz HMHVEYIFZLXWBL-UWTATZPHSA-N 0 0 223.097 0.570 10 0 BCAERN CSCCNC(=O)[C@@H]1OCC[C@@H]1C ZINC000155909429 371315642 /nfs/dbraw/zinc/31/56/42/371315642.db2.gz MWSIYCBOUMJWIG-JGVFFNPUSA-N 0 0 203.307 0.891 10 0 BCAERN Nc1cc(=O)[nH]c(=O)n1CCC1CCCC1 ZINC000037741428 181676450 /nfs/dbraw/zinc/67/64/50/181676450.db2.gz KLGCBPGYYBQFRE-UHFFFAOYSA-N 0 0 223.276 0.699 10 0 BCAERN Nc1c(CO)cnc2cc(C3CC3)nn21 ZINC000113367021 181667102 /nfs/dbraw/zinc/66/71/02/181667102.db2.gz DSPZTAOPGXQMDB-UHFFFAOYSA-N 0 0 204.233 0.681 10 0 BCAERN Nc1ccc(-c2nnc3cccnn32)cn1 ZINC000075878270 181698045 /nfs/dbraw/zinc/69/80/45/181698045.db2.gz KPNDXFJJUWVVCV-UHFFFAOYSA-N 0 0 212.216 0.769 10 0 BCAERN Nc1ccc(=O)n(C[C@@H]2CCCCO2)c1 ZINC000042295519 181699325 /nfs/dbraw/zinc/69/93/25/181699325.db2.gz WIAHCISIYJDFEK-JTQLQIEISA-N 0 0 208.261 1.000 10 0 BCAERN Nc1ccc(C(=O)NC2(CO)CCCC2)c(N)c1 ZINC000053044073 181700993 /nfs/dbraw/zinc/70/09/93/181700993.db2.gz XEVGOWWYQALTKD-UHFFFAOYSA-N 0 0 249.314 0.886 10 0 BCAERN Nc1ccc(C(=O)NCCc2ccco2)nn1 ZINC000050708005 181701484 /nfs/dbraw/zinc/70/14/84/181701484.db2.gz AWXIGPDBWAOALQ-UHFFFAOYSA-N 0 0 232.243 0.624 10 0 BCAERN Nc1cccc(C(=O)O[C@@H]2CCOC2=O)c1 ZINC000041041900 181742527 /nfs/dbraw/zinc/74/25/27/181742527.db2.gz QNIRBBDWAVDQRE-SECBINFHSA-N 0 0 221.212 0.741 10 0 BCAERN Nc1cccc(NC(=O)N2CC[C@@H](O)C2)c1 ZINC000061712700 181745987 /nfs/dbraw/zinc/74/59/87/181745987.db2.gz LJBNIGQBECJHMM-SNVBAGLBSA-N 0 0 221.260 0.867 10 0 BCAERN Nc1ccc([C@@]23C[C@@H]2C(=O)NC3=O)cc1 ZINC000013821324 181726019 /nfs/dbraw/zinc/72/60/19/181726019.db2.gz SGGCPUGLXWOPAP-KCJUWKMLSA-N 0 0 202.213 0.183 10 0 BCAERN Nc1ccccc1CCN1C(=O)CNC1=O ZINC000052918755 181753526 /nfs/dbraw/zinc/75/35/26/181753526.db2.gz HWYDBXZOBDYYMQ-UHFFFAOYSA-N 0 0 219.244 0.363 10 0 BCAERN Nc1cnccc1S[C@@H]1CC(=O)NC1=O ZINC000102671772 181771092 /nfs/dbraw/zinc/77/10/92/181771092.db2.gz IBMVYROSDWNALM-SSDOTTSWSA-N 0 0 223.257 0.171 10 0 BCAERN NN[C@@H](c1ccsc1)[C@H]1COCCO1 ZINC000157272870 371539730 /nfs/dbraw/zinc/53/97/30/371539730.db2.gz ZBGHFQVEBQDUBC-BDAKNGLRSA-N 0 0 214.290 0.668 10 0 BCAERN Nc1cccnc1N[C@@H]1CCC(=O)NC1 ZINC000082515151 181759546 /nfs/dbraw/zinc/75/95/46/181759546.db2.gz ZSCUJBKBXXUOIA-SSDOTTSWSA-N 0 0 206.249 0.354 10 0 BCAERN O=Cc1cnc(Sc2nc[nH]n2)nc1 ZINC000126764388 371548960 /nfs/dbraw/zinc/54/89/60/371548960.db2.gz WUNSREXDFQULQT-UHFFFAOYSA-N 0 0 207.218 0.558 10 0 BCAERN C[C@H]1C[C@H](C2N=NC(=S)N2N)CO1 ZINC000162142286 371617841 /nfs/dbraw/zinc/61/78/41/371617841.db2.gz WCUTTWVYGHYIAT-WHFBIAKZSA-N 0 0 200.267 0.173 10 0 BCAERN C[C@@H]1CC[N@H+](C[C@@](C)(N)C(=O)[O-])[C@@H](C)C1 ZINC000225770303 371576194 /nfs/dbraw/zinc/57/61/94/371576194.db2.gz HCYMKNVLWXRUGY-WCABBAIRSA-N 0 0 214.309 0.909 10 0 BCAERN C[C@@H]1CN(CC2(O)CCC2)S(=O)(=O)C1 ZINC000131301177 371583895 /nfs/dbraw/zinc/58/38/95/371583895.db2.gz WAULCMPHRGVXBJ-MRVPVSSYSA-N 0 0 219.306 0.183 10 0 BCAERN C[C@@H]1C[C@@H](C2N=NC(=S)N2N)CO1 ZINC000162142413 371619341 /nfs/dbraw/zinc/61/93/41/371619341.db2.gz WCUTTWVYGHYIAT-RFZPGFLSSA-N 0 0 200.267 0.173 10 0 BCAERN Nc1nc(C(=O)N2CCCC[C@H]2CO)cs1 ZINC000055185605 181779423 /nfs/dbraw/zinc/77/94/23/181779423.db2.gz JKZUITIFHLGRNY-ZETCQYMHSA-N 0 0 241.316 0.712 10 0 BCAERN Nc1cnn(CC(=O)Nc2ccon2)c1 ZINC000061685007 181771703 /nfs/dbraw/zinc/77/17/03/181771703.db2.gz JOFAJMGSYUTAMR-UHFFFAOYSA-N 0 0 207.193 0.092 10 0 BCAERN O=C1OC[C@H](CF)N1c1ccnc(F)n1 ZINC000226094771 371608398 /nfs/dbraw/zinc/60/83/98/371608398.db2.gz BGGBRFWVUVYQPO-YFKPBYRVSA-N 0 0 215.159 0.910 10 0 BCAERN CC[C@H](C)[C@@H]1CS(=O)(=O)C[C@@H](C)N1 ZINC000226418236 371664255 /nfs/dbraw/zinc/66/42/55/371664255.db2.gz RHWPCTABSKYGQI-YIZRAAEISA-N 0 0 205.323 0.808 10 0 BCAERN CCn1ccnc1C(=O)[C@H]1COCCN1 ZINC000226431724 371667996 /nfs/dbraw/zinc/66/79/96/371667996.db2.gz CPASIKWAOQDQQW-MRVPVSSYSA-N 0 0 209.249 0.074 10 0 BCAERN O=C(N1CC[C@@H](CCO)C1)N1CCOCC1 ZINC000162164923 371623123 /nfs/dbraw/zinc/62/31/23/371623123.db2.gz HXRCCBFREJUDST-JTQLQIEISA-N 0 0 228.292 0.143 10 0 BCAERN Nc1nc(Cn2ncccc2=O)cs1 ZINC000061403343 181783319 /nfs/dbraw/zinc/78/33/19/181783319.db2.gz KYDFZCMXHIYRQU-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN CC(C)NC(=O)[C@@H](C)Nc1nncs1 ZINC000162566270 371716284 /nfs/dbraw/zinc/71/62/84/371716284.db2.gz MSQLQWKSLACAIQ-ZCFIWIBFSA-N 0 0 214.294 0.863 10 0 BCAERN CC(C)NC(=O)[C@H](C)NC1=NCCS1 ZINC000162598453 371726527 /nfs/dbraw/zinc/72/65/27/371726527.db2.gz RZGZJIFAQNOWTA-ZETCQYMHSA-N 0 0 215.322 0.592 10 0 BCAERN Nc1cnc(NN2CCOCC2)s1 ZINC000226750577 371736515 /nfs/dbraw/zinc/73/65/15/371736515.db2.gz YNZWUGVEBMJLDF-UHFFFAOYSA-N 0 0 200.267 0.384 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H](NO)C1 ZINC000132076941 371749603 /nfs/dbraw/zinc/74/96/03/371749603.db2.gz ZKZKNMQZKKTGHO-ZETCQYMHSA-N 0 0 202.254 0.975 10 0 BCAERN C[C@@H]1CN([C@H](C[NH3+])C(=O)[O-])C[C@H](C)S1 ZINC000226953111 371760216 /nfs/dbraw/zinc/76/02/16/371760216.db2.gz NIBDURHNIMANNR-GJMOJQLCSA-N 0 0 218.322 0.224 10 0 BCAERN Nc1ncccc1C(=O)NC[C@@H]1CCOC1 ZINC000059929153 181801144 /nfs/dbraw/zinc/80/11/44/181801144.db2.gz QXJKINDJFXQJBY-QMMMGPOBSA-N 0 0 221.260 0.430 10 0 BCAERN Nc1nonc1C(=O)NC[C@H]1CC=CCC1 ZINC000054432585 181817172 /nfs/dbraw/zinc/81/71/72/181817172.db2.gz BHLCMRLBWFYGMB-ZETCQYMHSA-N 0 0 222.248 0.738 10 0 BCAERN Nc1nonc1C(=O)NCCOc1ccccc1 ZINC000003616674 181817720 /nfs/dbraw/zinc/81/77/20/181817720.db2.gz NKZQURYRTDORBI-UHFFFAOYSA-N 0 0 248.242 0.461 10 0 BCAERN Nc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 ZINC000000040148 181810616 /nfs/dbraw/zinc/81/06/16/181810616.db2.gz WVXRAFOPTSTNLL-RNFRBKRXSA-N 0 0 235.247 0.078 10 0 BCAERN COC(=O)[C@@H]1CS[C@@H](C(C)C)CN1 ZINC000132411353 371814995 /nfs/dbraw/zinc/81/49/95/371814995.db2.gz IRNKESZWZFSQTA-JGVFFNPUSA-N 0 0 203.307 0.889 10 0 BCAERN COC(=O)[C@H]1CS[C@H](C(C)C)CN1 ZINC000132411550 371815493 /nfs/dbraw/zinc/81/54/93/371815493.db2.gz IRNKESZWZFSQTA-SFYZADRCSA-N 0 0 203.307 0.889 10 0 BCAERN C[C@@H](NC(=O)C(C)(C)Br)C(N)=O ZINC000162688888 371819057 /nfs/dbraw/zinc/81/90/57/371819057.db2.gz VZBBFVQKKKJTKN-SCSAIBSYSA-N 0 0 237.097 0.150 10 0 BCAERN COC(=O)[C@@H]1CCN1c1cn(C)nc1C ZINC000227521958 371882196 /nfs/dbraw/zinc/88/21/96/371882196.db2.gz RPQALEXXWBYEJS-QMMMGPOBSA-N 0 0 209.249 0.480 10 0 BCAERN COC(=O)/C=C\N1CCO[C@@H]2CCC[C@@H]21 ZINC000227839378 371945153 /nfs/dbraw/zinc/94/51/53/371945153.db2.gz JAFSWDIXAOOOQD-NRAIBSHISA-N 0 0 211.261 0.926 10 0 BCAERN NC(=O)[C@H]1CCCN1c1ccnc(F)c1 ZINC000227639643 371911403 /nfs/dbraw/zinc/91/14/03/371911403.db2.gz VYCQJNGPIPJGFU-MRVPVSSYSA-N 0 0 209.224 0.675 10 0 BCAERN O=C1CC[C@H](Nc2ccnc(F)c2)CN1 ZINC000227644133 371913064 /nfs/dbraw/zinc/91/30/64/371913064.db2.gz YKUVGKRNZMFSNV-QMMMGPOBSA-N 0 0 209.224 0.911 10 0 BCAERN CN(CC(=O)[O-])[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000227926268 371957606 /nfs/dbraw/zinc/95/76/06/371957606.db2.gz BCZOKDFSIYPWAX-ZJUUUORDSA-N 0 0 212.293 0.630 10 0 BCAERN C[C@@H](C[N@@H+]1CCCO[C@@H](C)C1)C(=O)[O-] ZINC000217584053 371981521 /nfs/dbraw/zinc/98/15/21/371981521.db2.gz HICZFLSGAKQOLX-IUCAKERBSA-N 0 0 201.266 0.818 10 0 BCAERN NN[C@@H](c1cscn1)c1c[nH]nc1N ZINC000306176422 371995266 /nfs/dbraw/zinc/99/52/66/371995266.db2.gz NVWPIBJEIVUEMM-ZCFIWIBFSA-N 0 0 210.266 0.001 10 0 BCAERN Cc1ccncc1[C@H]1NC(=S)NC1=O ZINC000133307115 372020333 /nfs/dbraw/zinc/02/03/33/372020333.db2.gz RTHFXRHZUZJPBN-SSDOTTSWSA-N 0 0 207.258 0.847 10 0 BCAERN C[C@@H]1C[C@@]2(CC[N@@H+]1C)NC(=S)NC2=O ZINC000133322835 372021855 /nfs/dbraw/zinc/02/18/55/372021855.db2.gz BZKWQGGPWKBGBQ-HZGVNTEJSA-N 0 0 213.306 0.255 10 0 BCAERN CC(C)(C)S(=O)(=O)N[C@H]1CCC[C@H]1O ZINC000306497579 372025898 /nfs/dbraw/zinc/02/58/98/372025898.db2.gz BIWPCSAAUFNMJL-JGVFFNPUSA-N 0 0 221.322 0.618 10 0 BCAERN CNC(=O)CNc1nc(Cl)ccc1N ZINC000228440296 372028269 /nfs/dbraw/zinc/02/82/69/372028269.db2.gz DHGCTRHANXWLOB-UHFFFAOYSA-N 0 0 214.656 0.475 10 0 BCAERN Cc1cc([C@H]2NC(=N)NC2=O)c(C)s1 ZINC000133365430 372030261 /nfs/dbraw/zinc/03/02/61/372030261.db2.gz PTRFHZIYNFEGEJ-SSDOTTSWSA-N 0 0 209.274 0.851 10 0 BCAERN NC(=O)Cc1nc2c(s1)CCC[C@H]2O ZINC000306571381 372038769 /nfs/dbraw/zinc/03/87/69/372038769.db2.gz FYJQBFAKLGWLDP-RXMQYKEDSA-N 0 0 212.274 0.541 10 0 BCAERN CC[C@@](C)(O)CN1C[C@@H](C)CS1(=O)=O ZINC000228519857 372040441 /nfs/dbraw/zinc/04/04/41/372040441.db2.gz REUJZGPCRBBIEW-RKDXNWHRSA-N 0 0 221.322 0.429 10 0 BCAERN O=C([O-])[C@H]1C[C@H](O)CN1Cc1ccsc1 ZINC000163732258 372044239 /nfs/dbraw/zinc/04/42/39/372044239.db2.gz RWORNOUDAMZMIF-DTWKUNHWSA-N 0 0 227.285 0.768 10 0 BCAERN O=C(C(F)F)N1CCSC[C@@H]1CO ZINC000306631160 372049373 /nfs/dbraw/zinc/04/93/73/372049373.db2.gz LGBNGVLQHFBNEZ-YFKPBYRVSA-N 0 0 211.233 0.188 10 0 BCAERN C[C@H](C(=O)N1C[C@@H](O)CO1)C(C)(F)F ZINC000306683950 372053950 /nfs/dbraw/zinc/05/39/50/372053950.db2.gz YCJNCYILWSLBED-PHDIDXHHSA-N 0 0 209.192 0.412 10 0 BCAERN CCc1nnc(S(N)(=O)=O)n1C(C)C ZINC000133468258 372056918 /nfs/dbraw/zinc/05/69/18/372056918.db2.gz JTAXMBIXSWTBHE-UHFFFAOYSA-N 0 0 218.282 0.069 10 0 BCAERN CC(C)(C)n1cnnc1CS(C)(=O)=O ZINC000228232145 372005621 /nfs/dbraw/zinc/00/56/21/372005621.db2.gz LOBSCOOQPXSXGM-UHFFFAOYSA-N 0 0 217.294 0.578 10 0 BCAERN C[C@@]1(c2ccncc2)NC(=S)NC1=O ZINC000133218456 372008153 /nfs/dbraw/zinc/00/81/53/372008153.db2.gz IIRHVXBQKIZLBE-VIFPVBQESA-N 0 0 207.258 0.712 10 0 BCAERN O=S1(=O)CC[C@@H](Nc2c[nH]cn2)C1 ZINC000306346912 372011892 /nfs/dbraw/zinc/01/18/92/372011892.db2.gz RQSNWTFFBOTJQU-ZCFIWIBFSA-N 0 0 201.251 0.009 10 0 BCAERN CN([C@H]1CCC(C)(C)C1)S(N)(=O)=O ZINC000307282629 372108298 /nfs/dbraw/zinc/10/82/98/372108298.db2.gz ISQWXPSEMJUXEO-ZETCQYMHSA-N 0 0 206.311 0.700 10 0 BCAERN CN(O)S(=O)(=O)c1ccc(F)cc1 ZINC000307364364 372115611 /nfs/dbraw/zinc/11/56/11/372115611.db2.gz KANWPMVGFQVHBZ-UHFFFAOYSA-N 0 0 205.210 0.835 10 0 BCAERN C[C@H](CNc1cc(N)ncn1)[S@](C)=O ZINC000228674806 372067016 /nfs/dbraw/zinc/06/70/16/372067016.db2.gz YJHMCKVMTRPASY-RCNPXXIZSA-N 0 0 214.294 0.238 10 0 BCAERN COC[C@H](C)C(=O)N[C@H](CCO)CSC ZINC000133580163 372077484 /nfs/dbraw/zinc/07/74/84/372077484.db2.gz WXJGIKXVXIJMCV-DTWKUNHWSA-N 0 0 235.349 0.499 10 0 BCAERN Cn1nccc1[C@@H](NN)[C@@H]1CCSC1 ZINC000133598433 372080586 /nfs/dbraw/zinc/08/05/86/372080586.db2.gz KKXKEZLEXWANCE-APPZFPTMSA-N 0 0 212.322 0.678 10 0 BCAERN C[C@@H](C[S@](C)=O)Nc1ccc(N)nc1 ZINC000228961923 372096630 /nfs/dbraw/zinc/09/66/30/372096630.db2.gz HUJYTMXAPFYDNX-WJWGPLDTSA-N 0 0 213.306 0.843 10 0 BCAERN C[C@H](C[S@](C)=O)Nc1ncc(N)cn1 ZINC000228961185 372097874 /nfs/dbraw/zinc/09/78/74/372097874.db2.gz VIAVRIOUEXAEKT-RCNPXXIZSA-N 0 0 214.294 0.238 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1CCCC(=O)C1 ZINC000133940356 372136062 /nfs/dbraw/zinc/13/60/62/372136062.db2.gz DDKRIZPXHVJAKS-MRVPVSSYSA-N 0 0 212.249 0.150 10 0 BCAERN CO[C@]1(C(=O)c2ccn(C)n2)CCOC1 ZINC000307678412 372137469 /nfs/dbraw/zinc/13/74/69/372137469.db2.gz OEXPCWRTDGPGET-SNVBAGLBSA-N 0 0 210.233 0.408 10 0 BCAERN O=C(C1CCOCC1)N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104326214 181871038 /nfs/dbraw/zinc/87/10/38/181871038.db2.gz XAPRTGNHILIDFN-FOSCPWQOSA-N 0 0 239.315 0.927 10 0 BCAERN CC(C)S(=O)(=O)N[C@]1(C)CCCOC1 ZINC000232678556 372151700 /nfs/dbraw/zinc/15/17/00/372151700.db2.gz HJLVDAPJZCLAQZ-SECBINFHSA-N 0 0 221.322 0.883 10 0 BCAERN O=C1C[C@@H](O)CN1C[C@@H]1CSCCS1 ZINC000229649046 372177989 /nfs/dbraw/zinc/17/79/89/372177989.db2.gz MFTXFKJDGGMMTD-HTQZYQBOSA-N 0 0 233.358 0.428 10 0 BCAERN C[C@@H]1CCC[C@H](C)[N@H+]1C[C@@H](N)C(=O)[O-] ZINC000134205293 372179302 /nfs/dbraw/zinc/17/93/02/372179302.db2.gz HYDMRTKBUIJYBO-HRDYMLBCSA-N 0 0 200.282 0.661 10 0 BCAERN CN(C)NS(=O)(=O)c1cc(N)cs1 ZINC000133917670 372130785 /nfs/dbraw/zinc/13/07/85/372130785.db2.gz OLKIPGHFXDNFDM-UHFFFAOYSA-N 0 0 221.307 0.085 10 0 BCAERN O[C@H](C[C@@H]1COC[C@H]1O)C1CCCC1 ZINC000307617528 372131669 /nfs/dbraw/zinc/13/16/69/372131669.db2.gz WEAPWKQGNQXFLL-GMTAPVOTSA-N 0 0 200.278 0.935 10 0 BCAERN C[C@@H](CNc1ncc(N)cn1)[S@](C)=O ZINC000229712990 372184664 /nfs/dbraw/zinc/18/46/64/372184664.db2.gz ZABYMJVXNNXYST-MDAAJZPYSA-N 0 0 214.294 0.238 10 0 BCAERN Cc1nccnc1NC[C@@H](C)[S@](C)=O ZINC000229739956 372187921 /nfs/dbraw/zinc/18/79/21/372187921.db2.gz PRSLRWCXEKTRSX-UOWDBTKRSA-N 0 0 213.306 0.964 10 0 BCAERN CC[C@H]1CN(S(=O)(=O)N(C)C)CCC1=O ZINC000229747192 372189580 /nfs/dbraw/zinc/18/95/80/372189580.db2.gz IBLVTHGXXBPPQA-QMMMGPOBSA-N 0 0 234.321 0.094 10 0 BCAERN C[N@@H+]1CCC[C@]2(C1)N[C@H](C(=O)[O-])CS2 ZINC000134329577 372195936 /nfs/dbraw/zinc/19/59/36/372195936.db2.gz QWBHNJWJAPJEOV-CBAPKCEASA-N 0 0 216.306 0.198 10 0 BCAERN NN[C@@H](c1cccnc1N)C(F)(F)Cl ZINC000229807433 372196714 /nfs/dbraw/zinc/19/67/14/372196714.db2.gz CKGZLLWNVPVRPU-YFKPBYRVSA-N 0 0 222.626 1.000 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@@H](C)COC ZINC000171458012 372593591 /nfs/dbraw/zinc/59/35/91/372593591.db2.gz VSONZEBODLCCEN-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN O=C(CCn1ccnn1)N1CCCC[C@H]1CO ZINC000035215852 181952589 /nfs/dbraw/zinc/95/25/89/181952589.db2.gz NPDZLLPPBLAFNI-JTQLQIEISA-N 0 0 238.291 0.042 10 0 BCAERN C[C@@H]1c2ccccc2CCN1S(N)(=O)=O ZINC000171683474 372732286 /nfs/dbraw/zinc/73/22/86/372732286.db2.gz HIPRPJUJYDDKGC-MRVPVSSYSA-N 0 0 226.301 0.809 10 0 BCAERN CCNC(=O)c1cnc2ccc(C=O)cn12 ZINC000140720461 372763094 /nfs/dbraw/zinc/76/30/94/372763094.db2.gz RVNYFNWXDVMGII-UHFFFAOYSA-N 0 0 217.228 0.897 10 0 BCAERN O=C(CNC(=O)c1ccccc1)Nc1ncc[nH]1 ZINC000070155743 181973692 /nfs/dbraw/zinc/97/36/92/181973692.db2.gz MVSFYQVZPOBCMA-UHFFFAOYSA-N 0 0 244.254 0.200 10 0 BCAERN O=C(CSC[C@@H](O)CO)c1ccc[nH]1 ZINC000086661098 182009271 /nfs/dbraw/zinc/00/92/71/182009271.db2.gz DLIJYQCDEFLUPG-ZETCQYMHSA-N 0 0 215.274 0.284 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@@H]1CCN(C)C1=O ZINC000172343214 372950460 /nfs/dbraw/zinc/95/04/60/372950460.db2.gz UIZUPJGBEZHLHA-RKDXNWHRSA-N 0 0 227.308 0.561 10 0 BCAERN C[C@@H]1CN(C2=NC(=O)CS2)C[C@@H](C)O1 ZINC000141652941 373003205 /nfs/dbraw/zinc/00/32/05/373003205.db2.gz ZXGOZTARKVHXEQ-RNFRBKRXSA-N 0 0 214.290 0.725 10 0 BCAERN O=C(Cc1ccccc1)[C@H]1CCNC1=O ZINC000204850747 182044559 /nfs/dbraw/zinc/04/45/59/182044559.db2.gz PYSUFIIQONFMLM-SNVBAGLBSA-N 0 0 203.241 0.934 10 0 BCAERN O=C(Cc1ccccc1O)NCCn1cncn1 ZINC000263751627 182046783 /nfs/dbraw/zinc/04/67/83/182046783.db2.gz GEJJBCLHIZBUGI-UHFFFAOYSA-N 0 0 246.270 0.343 10 0 BCAERN O=C(Cc1ccsc1)N1CCO[C@@H](CO)C1 ZINC000088093192 182058267 /nfs/dbraw/zinc/05/82/67/182058267.db2.gz BGBBNXXJDOBFCV-SNVBAGLBSA-N 0 0 241.312 0.510 10 0 BCAERN O=C(Nc1ncc[nH]1)c1ccc2[nH]cnc2c1 ZINC000070155535 182084189 /nfs/dbraw/zinc/08/41/89/182084189.db2.gz NPLMKUAHBYSCJN-UHFFFAOYSA-N 0 0 227.227 0.960 10 0 BCAERN CC(=O)NCn1cnc2ccccc2c1=O ZINC000033868814 205462884 /nfs/dbraw/zinc/46/28/84/205462884.db2.gz OHFKCXWQLVCWAN-UHFFFAOYSA-N 0 0 217.228 0.490 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@H](CO)C1 ZINC000036138426 182082102 /nfs/dbraw/zinc/08/21/02/182082102.db2.gz KWAVIHKNGGZXLE-JTQLQIEISA-N 0 0 228.292 0.143 10 0 BCAERN O=C(N1CCOCC1)N1CCC[C@H](CO)CC1 ZINC000335911439 182082362 /nfs/dbraw/zinc/08/23/62/182082362.db2.gz IYUJPSNBHRFNBN-NSHDSACASA-N 0 0 242.319 0.533 10 0 BCAERN O=C(N1C[C@H](O)[C@@H](O)C1)N1CCc2ccccc21 ZINC000278124676 182083333 /nfs/dbraw/zinc/08/33/33/182083333.db2.gz RXSDCZWTUMWWCN-RYUDHWBXSA-N 0 0 248.282 0.207 10 0 BCAERN NC(=O)NC1(C(N)=S)CCCCC1 ZINC000040361527 373207872 /nfs/dbraw/zinc/20/78/72/373207872.db2.gz WGLWGQHSAUOMGH-UHFFFAOYSA-N 0 0 201.295 0.644 10 0 BCAERN O=C(NC1(CO)CCCC1)[C@@H]1CSCN1 ZINC000053071997 182090215 /nfs/dbraw/zinc/09/02/15/182090215.db2.gz DRSABSGYMMWTRK-QMMMGPOBSA-N 0 0 230.333 0.070 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)C1CSC1 ZINC000633293309 373455598 /nfs/dbraw/zinc/45/55/98/373455598.db2.gz YRSPEUDGIDOBQI-APPZFPTMSA-N 0 0 215.318 0.721 10 0 BCAERN COC(=O)[C@@H](N)Cc1cc(C)ccc1O ZINC000069604077 373522372 /nfs/dbraw/zinc/52/23/72/373522372.db2.gz GMJFGYGKKHGBOJ-VIFPVBQESA-N 0 0 209.245 0.743 10 0 BCAERN Cc1conc1C(=O)N1C[C@H](O)CC[C@@H]1C ZINC000633465126 373565702 /nfs/dbraw/zinc/56/57/02/373565702.db2.gz HSQGMCSUUOXFLL-DTWKUNHWSA-N 0 0 224.260 0.968 10 0 BCAERN CC(C)(C1N=NC(=S)N1)S(C)(=O)=O ZINC000069714696 373638332 /nfs/dbraw/zinc/63/83/32/373638332.db2.gz MXOYMLBUKDOBES-UHFFFAOYSA-N 0 0 221.307 0.373 10 0 BCAERN Cc1nnc(C(C)(C)S(C)(=O)=O)[nH]1 ZINC000069714630 373645201 /nfs/dbraw/zinc/64/52/01/373645201.db2.gz WMLNDMQZIFRYMR-UHFFFAOYSA-N 0 0 203.267 0.393 10 0 BCAERN O=C(NCCC1CC1)N[C@@H]1CCc2ncnn2C1 ZINC000175110277 182154438 /nfs/dbraw/zinc/15/44/38/182154438.db2.gz GODSWGNRXNEPJJ-SNVBAGLBSA-N 0 0 249.318 0.692 10 0 BCAERN C[C@H]1CC(=O)N(CCC(N)=S)C1=O ZINC000040740042 373671387 /nfs/dbraw/zinc/67/13/87/373671387.db2.gz HHNFFINTJPPFSP-YFKPBYRVSA-N 0 0 200.263 0.058 10 0 BCAERN C[C@@H]1C[C@H](C(=O)NCC2CC(O)C2)[C@H](C)O1 ZINC000633704582 373698328 /nfs/dbraw/zinc/69/83/28/373698328.db2.gz RWYBQRROFTUPHZ-JOUYRYFISA-N 0 0 227.304 0.687 10 0 BCAERN CCCCNC(=O)N1C[C@H](OC)C[C@H]1CO ZINC000343278039 168849535 /nfs/dbraw/zinc/84/95/35/168849535.db2.gz SSABWUVVQGEHHW-VHSXEESVSA-N 0 0 230.308 0.578 10 0 BCAERN O=C(NCCCO)[C@@H]1CNc2ccccc2O1 ZINC000036984156 182171119 /nfs/dbraw/zinc/17/11/19/182171119.db2.gz DWWQNPJPUNCEJV-NSHDSACASA-N 0 0 236.271 0.358 10 0 BCAERN O=C(N[C@H]1CCCC12CC2)[C@@H]1CNC(=O)C1 ZINC000633767918 373734052 /nfs/dbraw/zinc/73/40/52/373734052.db2.gz FSCLEDUIJFGCBB-IUCAKERBSA-N 0 0 222.288 0.571 10 0 BCAERN CN1C(=O)Cc2ccc(C=O)cc2C1=O ZINC000069803392 373822096 /nfs/dbraw/zinc/82/20/96/373822096.db2.gz WFTHWIOVSIQQQI-UHFFFAOYSA-N 0 0 203.197 0.654 10 0 BCAERN C[C@H]1C[C@H](C(=O)N2CC[C@@H](O)C[C@H]2C)CO1 ZINC000633870505 373827856 /nfs/dbraw/zinc/82/78/56/373827856.db2.gz DPHDILJETLEYPT-VPOLOUISSA-N 0 0 227.304 0.783 10 0 BCAERN C[C@@H]1C[C@H](O)CCN1C(=O)C1CC(=O)C1 ZINC000633870808 373829608 /nfs/dbraw/zinc/82/96/08/373829608.db2.gz FKELDXGPETYIBC-VXNVDRBHSA-N 0 0 211.261 0.337 10 0 BCAERN CCC[C@H](CCO)NC(=O)[C@]1(OC)CCOC1 ZINC000633831013 373785270 /nfs/dbraw/zinc/78/52/70/373785270.db2.gz QKWULRVRESMBSE-PWSUYJOCSA-N 0 0 245.319 0.459 10 0 BCAERN CCCCNC(=O)N[C@H]1CCc2ncnn2C1 ZINC000112739034 168852277 /nfs/dbraw/zinc/85/22/77/168852277.db2.gz FENOVCQBJDXARI-VIFPVBQESA-N 0 0 237.307 0.692 10 0 BCAERN Nc1ncccc1C(=O)c1ncccn1 ZINC000069844607 373876987 /nfs/dbraw/zinc/87/69/87/373876987.db2.gz DFZATNBOORAFMM-UHFFFAOYSA-N 0 0 200.201 0.685 10 0 BCAERN COC(=O)[C@@]1(O)CCO[C@H](C(C)C)C1 ZINC000069898266 373973703 /nfs/dbraw/zinc/97/37/03/373973703.db2.gz XPQQQYMMVJJZJL-WCBMZHEXSA-N 0 0 202.250 0.726 10 0 BCAERN Nc1ccc(C(=O)[C@H]2COCCO2)cc1 ZINC000070041845 374113653 /nfs/dbraw/zinc/11/36/53/374113653.db2.gz ZXWDPQGHFCSLJE-SNVBAGLBSA-N 0 0 207.229 0.867 10 0 BCAERN O=C(NC[C@@H]1CCCC[C@@H]1O)c1cnc[nH]1 ZINC000083119430 182224670 /nfs/dbraw/zinc/22/46/70/182224670.db2.gz DLVMBMSUWDIPFH-WPRPVWTQSA-N 0 0 223.276 0.691 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H](O)C1)N1CCSCC1 ZINC000336614820 182226201 /nfs/dbraw/zinc/22/62/01/182226201.db2.gz KHCDUUIZVDGVII-NXEZZACHSA-N 0 0 244.360 0.906 10 0 BCAERN O=C1C[C@@H](O)CN1CCc1cccs1 ZINC000069971544 374104234 /nfs/dbraw/zinc/10/42/34/374104234.db2.gz ASXBCGMTTPABOI-MRVPVSSYSA-N 0 0 211.286 0.884 10 0 BCAERN O=C1C[C@H](O)CN1CCc1ccsc1 ZINC000069973785 374106441 /nfs/dbraw/zinc/10/64/41/374106441.db2.gz NWEAWKMSSPHOCG-VIFPVBQESA-N 0 0 211.286 0.884 10 0 BCAERN Cc1ccc(C(N)=S)cc1S(N)(=O)=O ZINC000069977194 374108022 /nfs/dbraw/zinc/10/80/22/374108022.db2.gz TVPNKZFUTIJFSS-UHFFFAOYSA-N 0 0 230.314 0.277 10 0 BCAERN O=C(NC[C@H]1CCC[C@@H]1O)c1ccon1 ZINC000084228504 182241614 /nfs/dbraw/zinc/24/16/14/182241614.db2.gz ZBTYHNINQCZDHE-APPZFPTMSA-N 0 0 210.233 0.565 10 0 BCAERN CC(C)[C@H](C(N)=S)N1C(=O)CCC1=O ZINC000070665471 374172984 /nfs/dbraw/zinc/17/29/84/374172984.db2.gz DAQWOUZDOAKXIR-MRVPVSSYSA-N 0 0 214.290 0.446 10 0 BCAERN Nc1n[nH]c(=S)n1Cc1cccnc1 ZINC000070880809 374220909 /nfs/dbraw/zinc/22/09/09/374220909.db2.gz LNNFBEQXGKKHHS-UHFFFAOYSA-N 0 0 207.262 0.966 10 0 BCAERN COC(=O)[C@H](C)n1c(N)n[nH]c1=S ZINC000070883058 374224348 /nfs/dbraw/zinc/22/43/48/374224348.db2.gz BCWOOZAYABJIKN-VKHMYHEASA-N 0 0 202.239 0.257 10 0 BCAERN O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CC1 ZINC000143909319 374258042 /nfs/dbraw/zinc/25/80/42/374258042.db2.gz HJOOWDIRCFNMIR-UHFFFAOYSA-N 0 0 220.150 0.890 10 0 BCAERN COC(=O)CNC1CN(C(=O)OC(C)(C)C)C1 ZINC000071335043 374263574 /nfs/dbraw/zinc/26/35/74/374263574.db2.gz YTFAYJOIHJYSRG-UHFFFAOYSA-N 0 0 244.291 0.368 10 0 BCAERN O=C(C[NH+]1CCCCC1)N1CCC[NH2+]CC1 ZINC000042354463 374264244 /nfs/dbraw/zinc/26/42/44/374264244.db2.gz KLWWHVUSPHOHQZ-UHFFFAOYSA-N 0 0 225.336 0.294 10 0 BCAERN O=C(NCc1ccccc1)N[C@@H]1COC1=O ZINC000059298314 182256326 /nfs/dbraw/zinc/25/63/26/182256326.db2.gz GDHGDHVKWNQBBY-SECBINFHSA-N 0 0 220.228 0.411 10 0 BCAERN CCCn1ncc(S(N)(=O)=O)c1C ZINC000042356329 374265675 /nfs/dbraw/zinc/26/56/75/374265675.db2.gz YBBSNAYYNRDBBQ-UHFFFAOYSA-N 0 0 203.267 0.249 10 0 BCAERN CC[C@H](C)n1ncc(S(N)(=O)=O)c1C ZINC000042356313 374265724 /nfs/dbraw/zinc/26/57/24/374265724.db2.gz CCCXLRFYZPBWCO-LURJTMIESA-N 0 0 217.294 0.810 10 0 BCAERN CCOC(=O)[C@@H]1CCCN1C(=O)OC ZINC000042716191 374280582 /nfs/dbraw/zinc/28/05/82/374280582.db2.gz NWFRFHYYYBQONU-ZETCQYMHSA-N 0 0 201.222 0.780 10 0 BCAERN CCNS(=O)(=O)c1cc(N)cc(F)c1 ZINC000070954043 374235314 /nfs/dbraw/zinc/23/53/14/374235314.db2.gz SWWNZLAAPRNWHQ-UHFFFAOYSA-N 0 0 218.253 0.706 10 0 BCAERN O=C(N[C@@H]1C=CS(=O)(=O)C1)N1CCCCC1 ZINC000135275942 182289030 /nfs/dbraw/zinc/28/90/30/182289030.db2.gz MZMNYJQCISYCSG-SECBINFHSA-N 0 0 244.316 0.493 10 0 BCAERN O=C(N[C@@H]1CC12CCCCC2)[C@H]1COCCN1 ZINC000335651112 182289534 /nfs/dbraw/zinc/28/95/34/182289534.db2.gz ZBCHRQJFBDWFIX-GHMZBOCLSA-N 0 0 238.331 0.814 10 0 BCAERN O=C(N[C@@H]1CCCCC[C@H]1O)c1cnsn1 ZINC000130864635 182292396 /nfs/dbraw/zinc/29/23/96/182292396.db2.gz MEWMNJPTSKEZIY-VXNVDRBHSA-N 0 0 241.316 0.962 10 0 BCAERN O=C(N[C@@H]1CCOC1)N1CC[C@@H](CCO)C1 ZINC000124580470 182304696 /nfs/dbraw/zinc/30/46/96/182304696.db2.gz MXHOCVRGEKSVGT-VHSXEESVSA-N 0 0 228.292 0.189 10 0 BCAERN O=C(N[C@@H]1CCOC1=O)c1n[nH]c2c1CCCC2 ZINC000019113088 182305463 /nfs/dbraw/zinc/30/54/63/182305463.db2.gz PNDWGHBVJRGVGD-SECBINFHSA-N 0 0 249.270 0.334 10 0 BCAERN O=C(N[C@@H]1CCc2ncnn2C1)c1cccnc1 ZINC000082278905 182313946 /nfs/dbraw/zinc/31/39/46/182313946.db2.gz OFVSFGTWUFCGIP-SNVBAGLBSA-N 0 0 243.270 0.418 10 0 BCAERN O=C(N[C@H]1C[C@H]2CC[C@@H]1O2)c1ncccc1O ZINC000158814470 182344298 /nfs/dbraw/zinc/34/42/98/182344298.db2.gz BPSAYPXRRMVGNH-WEDXCCLWSA-N 0 0 234.255 0.837 10 0 BCAERN O=C(N[C@H]1CCc2ncnn2C1)c1ccon1 ZINC000112655048 182343012 /nfs/dbraw/zinc/34/30/12/182343012.db2.gz CWDIZYXREAPVDR-ZETCQYMHSA-N 0 0 233.231 0.011 10 0 BCAERN CCNC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081528601 170082742 /nfs/dbraw/zinc/08/27/42/170082742.db2.gz VVFUXVBPZXTSGR-MRVPVSSYSA-N 0 0 223.280 0.741 10 0 BCAERN O=C([O-])C[NH2+]CCOc1ccc2c(c1)OCO2 ZINC000057529615 182465504 /nfs/dbraw/zinc/46/55/04/182465504.db2.gz QXAKDFZSQDGWHN-UHFFFAOYSA-N 0 0 239.227 0.468 10 0 BCAERN CCNS(=O)(=O)N1C[C@@H]2CCC[C@H]21 ZINC000306495658 170134243 /nfs/dbraw/zinc/13/42/43/170134243.db2.gz QKTRIKOHDKVTTQ-JGVFFNPUSA-N 0 0 204.295 0.325 10 0 BCAERN CCNS(=O)(=O)c1cc(N)ccc1OC ZINC000021052681 170136950 /nfs/dbraw/zinc/13/69/50/170136950.db2.gz GGHJFUXILPIUBD-UHFFFAOYSA-N 0 0 230.289 0.576 10 0 BCAERN O=C([O-])[C@@H](c1cccnc1)N1CCC[NH2+]CC1 ZINC000037959160 182506564 /nfs/dbraw/zinc/50/65/64/182506564.db2.gz XAQBFTHPVMLGST-LLVKDONJSA-N 0 0 235.287 0.503 10 0 BCAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1CCCC[NH2+]1 ZINC000038392523 182511694 /nfs/dbraw/zinc/51/16/94/182511694.db2.gz GVGLBBTVAMQYCG-BDAKNGLRSA-N 0 0 226.276 0.204 10 0 BCAERN O=C([O-])[C@H]1CCCN1C(=O)C1CC[NH2+]CC1 ZINC000033433743 182534592 /nfs/dbraw/zinc/53/45/92/182534592.db2.gz HIVKECDZFXUWLT-SECBINFHSA-N 0 0 226.276 0.062 10 0 BCAERN CCOC(=O)CC1=CSC2=NCC(=O)N12 ZINC000014988268 170198021 /nfs/dbraw/zinc/19/80/21/170198021.db2.gz KCNQQRQOUSHWCW-UHFFFAOYSA-N 0 0 226.257 0.726 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](OC(=O)c2ccccc2)C[NH2+]1 ZINC000014507902 182607413 /nfs/dbraw/zinc/60/74/13/182607413.db2.gz SNGFONXAAYKVPO-UWVGGRQHSA-N 0 0 235.239 0.659 10 0 BCAERN O=C([C@@H]1C[C@H]1C1CC1)N1CCO[C@H](CO)C1 ZINC000339940916 182628439 /nfs/dbraw/zinc/62/84/39/182628439.db2.gz AHCBKEWBJQHYDS-GARJFASQSA-N 0 0 225.288 0.252 10 0 BCAERN COC[C@@H]1CN(C(=O)[C@@H]2CC[C@H](C)O2)CCO1 ZINC000178327685 134308309 /nfs/dbraw/zinc/30/83/09/134308309.db2.gz FEMRNUIQHQKSOE-DCAQKATOSA-N 0 0 243.303 0.428 10 0 BCAERN O=C(c1cn2ccsc2n1)N1CC=C[C@@H]1CO ZINC000091468517 182696372 /nfs/dbraw/zinc/69/63/72/182696372.db2.gz RIIRKWSLZAMEIX-MRVPVSSYSA-N 0 0 249.295 0.769 10 0 BCAERN O=C1C(=O)N(CCO)c2c1cc(F)cc2F ZINC000042375614 182713115 /nfs/dbraw/zinc/71/31/15/182713115.db2.gz HNHDTHURCHQIRQ-UHFFFAOYSA-N 0 0 227.166 0.486 10 0 BCAERN CCOC(=O)[C@@H](N)CCSCCOC ZINC000062596833 170252065 /nfs/dbraw/zinc/25/20/65/170252065.db2.gz VROOBBPUMMEHHA-QMMMGPOBSA-N 0 0 221.322 0.647 10 0 BCAERN O=C(N[C@@H]1CCCc2occc21)[C@@H]1CNC(=O)C1 ZINC000110359535 182781746 /nfs/dbraw/zinc/78/17/46/182781746.db2.gz LFTUFCVNOBQQFP-WCBMZHEXSA-N 0 0 248.282 0.909 10 0 BCAERN O=C1C[C@H](Nc2ccc(F)cc2)C(=O)N1 ZINC000015084350 182785145 /nfs/dbraw/zinc/78/51/45/182785145.db2.gz ZFJKJOACSUWFFB-QMMMGPOBSA-N 0 0 208.192 0.653 10 0 BCAERN O=C1C[C@H](Nc2ccc3nccnc3c2)C(=O)N1 ZINC000103034039 182785176 /nfs/dbraw/zinc/78/51/76/182785176.db2.gz UGWVEMMIAGWOBE-JTQLQIEISA-N 0 0 242.238 0.457 10 0 BCAERN O=C1NCCn2cc(CO)c3cccc1c32 ZINC000003832180 182809248 /nfs/dbraw/zinc/80/92/48/182809248.db2.gz NALXYZRHYSSWTE-UHFFFAOYSA-N 0 0 216.240 0.877 10 0 BCAERN O=C1NCCN[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000041300599 182804740 /nfs/dbraw/zinc/80/47/40/182804740.db2.gz MPAOTURCUFRTSV-GFCCVEGCSA-N 0 0 248.282 0.608 10 0 BCAERN O=C1NCCO[C@@]12Cc1ccccc1NC2=O ZINC000091304732 182806081 /nfs/dbraw/zinc/80/60/81/182806081.db2.gz CHVZCUDDMHOTCO-LBPRGKRZSA-N 0 0 232.239 0.066 10 0 BCAERN O=CN1CCN(C2N=NC(=S)S2)CC1 ZINC000057518547 182852815 /nfs/dbraw/zinc/85/28/15/182852815.db2.gz PDWOEWYQWNNVJA-UHFFFAOYSA-N 0 0 230.318 0.105 10 0 BCAERN O=S1(=O)C[C@H](O)[C@@H](Nc2cccc(F)c2)C1 ZINC000037491458 182916028 /nfs/dbraw/zinc/91/60/28/182916028.db2.gz SSRGODWYILMOTJ-UWVGGRQHSA-N 0 0 245.275 0.396 10 0 BCAERN O=S(=O)([C@H]1CCCOC1)N1CC[C@@H](F)C1 ZINC000336302451 182904526 /nfs/dbraw/zinc/90/45/26/182904526.db2.gz HLZYVMVTIBANDL-BDAKNGLRSA-N 0 0 237.296 0.539 10 0 BCAERN O=S1(=O)CC[C@H](Nc2ccccc2O)C1 ZINC000005338264 182913625 /nfs/dbraw/zinc/91/36/25/182913625.db2.gz SPBSIKWBDOPJNV-QMMMGPOBSA-N 0 0 227.285 0.991 10 0 BCAERN O=S1(=O)CCc2ccccc2[C@@H](O)C1 ZINC000062721336 182914913 /nfs/dbraw/zinc/91/49/13/182914913.db2.gz ZVJWENYWWILNIV-JTQLQIEISA-N 0 0 212.270 0.691 10 0 BCAERN O=c1[nH]c2ccc(N[C@H]3CCOC3)cc2[nH]c1=O ZINC000104067656 182974372 /nfs/dbraw/zinc/97/43/72/182974372.db2.gz PGEUDHJIFXMTNO-QMMMGPOBSA-N 0 0 247.254 0.417 10 0 BCAERN O=c1ccn(-c2ccncc2)nc1CO ZINC000222937436 183003419 /nfs/dbraw/zinc/00/34/19/183003419.db2.gz IPPMBJYALKIMFO-UHFFFAOYSA-N 0 0 203.201 0.120 10 0 BCAERN O=c1ccn(-c2cccnc2)nc1CO ZINC000222937522 183003538 /nfs/dbraw/zinc/00/35/38/183003538.db2.gz CBFVBWSNAQUQDL-UHFFFAOYSA-N 0 0 203.201 0.120 10 0 BCAERN O=c1ccn(Cc2nnn[n-]2)c2c(F)cccc12 ZINC000040175738 183004053 /nfs/dbraw/zinc/00/40/53/183004053.db2.gz XGFYIBSUAUDHQJ-UHFFFAOYSA-N 0 0 245.217 0.702 10 0 BCAERN O=c1nc2ccccn2c(=O)n1-c1ccccn1 ZINC000006665641 183010053 /nfs/dbraw/zinc/01/00/53/183010053.db2.gz QWCFGQWRKCDRBZ-UHFFFAOYSA-N 0 0 240.222 0.240 10 0 BCAERN O=c1nccc(NCc2cccnc2)[nH]1 ZINC000084727479 183010892 /nfs/dbraw/zinc/01/08/92/183010892.db2.gz JOCDAXXXGUARKE-UHFFFAOYSA-N 0 0 202.217 0.777 10 0 BCAERN CCCC[C@@H]1OC(=O)C(O)=C1C(=O)OCC ZINC000034850450 168977655 /nfs/dbraw/zinc/97/76/55/168977655.db2.gz WHOGIEUNBCUTTP-JGVFFNPUSA-N 0 0 228.244 0.850 10 0 BCAERN OCCOC1CCN(C(F)(F)F)CC1 ZINC000095078908 183081886 /nfs/dbraw/zinc/08/18/86/183081886.db2.gz TVFINFSYOIKLFG-UHFFFAOYSA-N 0 0 213.199 0.980 10 0 BCAERN OC[C@@H](O)CNc1cc(F)cc(F)c1F ZINC000061095554 183111554 /nfs/dbraw/zinc/11/15/54/183111554.db2.gz PKWNOUMYLIVWBZ-LURJTMIESA-N 0 0 221.178 0.869 10 0 BCAERN OC[C@@H](O)[C@H]1CNc2ccc(Cl)nc2N1 ZINC000261507657 183114331 /nfs/dbraw/zinc/11/43/31/183114331.db2.gz KUBQCYAMHWALNL-RNFRBKRXSA-N 0 0 229.667 0.294 10 0 BCAERN CCCC[C@H]1C(=O)NC2=C(C1=O)[C@@H](C)C(=O)N2 ZINC000215914327 169013145 /nfs/dbraw/zinc/01/31/45/169013145.db2.gz FYNNMPMUFJBCEZ-BWZBUEFSSA-N 0 0 236.271 0.683 10 0 BCAERN OC[C@@H](O)CCc1cnc2ccccc2n1 ZINC000022057650 183111331 /nfs/dbraw/zinc/11/13/31/183111331.db2.gz NGCLMYCHHSCHBB-JTQLQIEISA-N 0 0 218.256 0.916 10 0 in-vitro BCAERN OC[C@H](O)/C=C/c1cnc2ccccc2n1 ZINC000044022019 183143112 /nfs/dbraw/zinc/14/31/12/183143112.db2.gz VMLSCIVPFGAFEP-BRAIEQGRSA-N 0 0 216.240 0.996 10 0 BCAERN CCCCc1nc(C[C@H]([NH3+])C(=O)[O-])c[nH]1 ZINC000044284353 169026058 /nfs/dbraw/zinc/02/60/58/169026058.db2.gz YDUOEYJIGRXQOG-QMMMGPOBSA-N 0 0 211.265 0.707 10 0 BCAERN OC[C@H](O)CNc1c(F)cccc1F ZINC000077549048 183143526 /nfs/dbraw/zinc/14/35/26/183143526.db2.gz LBJMSMWDJRPHNO-ZCFIWIBFSA-N 0 0 203.188 0.730 10 0 BCAERN OC[C@@H]1CN(CCc2ccncc2)CCO1 ZINC000086831814 183125983 /nfs/dbraw/zinc/12/59/83/183125983.db2.gz GJDQZYXNBBELES-LBPRGKRZSA-N 0 0 222.288 0.317 10 0 BCAERN CCCCn1c2ncnc(N)c2[nH]c1=O ZINC000013492468 169032641 /nfs/dbraw/zinc/03/26/41/169032641.db2.gz IXCGAPZSWYHFCY-UHFFFAOYSA-N 0 0 207.237 0.502 10 0 BCAERN OC[C@H]1CN(C[C@@H](O)c2ccccc2)CCO1 ZINC000226815642 183155643 /nfs/dbraw/zinc/15/56/43/183155643.db2.gz WBKGZIFAZUXHHJ-CHWSQXEVSA-N 0 0 237.299 0.413 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1cccc(F)c1F ZINC000179183263 183156947 /nfs/dbraw/zinc/15/69/47/183156947.db2.gz JZBPWKKYDGYQEB-ZJUUUORDSA-N 0 0 243.253 0.892 10 0 BCAERN OCc1c(N2CCOCC2)nc2ccccn21 ZINC000035433640 183160627 /nfs/dbraw/zinc/16/06/27/183160627.db2.gz NCKJIUZYTQYVLC-UHFFFAOYSA-N 0 0 233.271 0.663 10 0 BCAERN CCCN(C(=O)[C@H]1CNC(=O)C1)C1CC1 ZINC000112723632 169045810 /nfs/dbraw/zinc/04/58/10/169045810.db2.gz LPEKARSGNYGCEX-MRVPVSSYSA-N 0 0 210.277 0.524 10 0 BCAERN CCCN(C)C(=O)Cn1cc(N)ccc1=O ZINC000061090412 169053416 /nfs/dbraw/zinc/05/34/16/169053416.db2.gz SIUDWFTXPIHLBP-UHFFFAOYSA-N 0 0 223.276 0.299 10 0 BCAERN CCCN(C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000104798758 169054876 /nfs/dbraw/zinc/05/48/76/169054876.db2.gz WOHOCKORWFTOQL-JTQLQIEISA-N 0 0 229.324 0.368 10 0 BCAERN OCc1cn(C[C@@H](O)CO)c2ccccc12 ZINC000077009373 183169738 /nfs/dbraw/zinc/16/97/38/183169738.db2.gz TZYOESLRWYFFGS-SNVBAGLBSA-N 0 0 221.256 0.487 10 0 BCAERN O=c1nc2ccccc2c2[nH]c(CO)nn21 ZINC000013860988 183170857 /nfs/dbraw/zinc/17/08/57/183170857.db2.gz UEYCUZXLBXHUKR-UHFFFAOYSA-N 0 0 216.200 0.475 10 0 BCAERN O[C@@H]1CC[C@@H](CNc2cncc3nncn32)C1 ZINC000329943469 183202523 /nfs/dbraw/zinc/20/25/23/183202523.db2.gz WEQBBQPPHGGOGJ-RKDXNWHRSA-N 0 0 233.275 0.697 10 0 BCAERN O[C@@H]1C=CO[C@H](COCc2ccccc2)[C@@H]1O ZINC000044167642 183186976 /nfs/dbraw/zinc/18/69/76/183186976.db2.gz RHDGBCAJRWMYHR-JHJVBQTASA-N 0 0 236.267 0.838 10 0 BCAERN O[C@@H]1CCCC[C@H]1NCc1ncccn1 ZINC000054459776 183190595 /nfs/dbraw/zinc/19/05/95/183190595.db2.gz VJIOAEFZCNGGMV-NXEZZACHSA-N 0 0 207.277 0.870 10 0 BCAERN O[C@H]1CCN(Cc2nccnc2Cl)C1 ZINC000095077800 183239389 /nfs/dbraw/zinc/23/93/89/183239389.db2.gz JTQDUXTUEQCGTM-ZETCQYMHSA-N 0 0 213.668 0.697 10 0 BCAERN O[C@H]1COC[C@H]1NCc1ccc(F)cc1F ZINC000051017278 183246647 /nfs/dbraw/zinc/24/66/47/183246647.db2.gz JZEGUDHCQQJFPW-MNOVXSKESA-N 0 0 229.226 0.814 10 0 BCAERN Oc1ccc(CC2(O)CCOCC2)nc1 ZINC000090714127 183269549 /nfs/dbraw/zinc/26/95/49/183269549.db2.gz MYNREEQLQFMCBL-UHFFFAOYSA-N 0 0 209.245 0.871 10 0 BCAERN CCCN(CCO)Cc1nnc(C)n1CC ZINC000303268267 169167218 /nfs/dbraw/zinc/16/72/18/169167218.db2.gz YRCJKBMQVMDZJP-UHFFFAOYSA-N 0 0 226.324 0.811 10 0 BCAERN CCCNC(=O)C[NH2+]C[C@@H]1CCCN1CC ZINC000020054326 169225923 /nfs/dbraw/zinc/22/59/23/169225923.db2.gz YVHJOJFDNFXBNS-NSHDSACASA-N 0 0 227.352 0.587 10 0 BCAERN CCCNC(=O)CNC(=O)c1c(C)cccc1N ZINC000036780712 169226552 /nfs/dbraw/zinc/22/65/52/169226552.db2.gz LCFRDJYTTQHBKL-UHFFFAOYSA-N 0 0 249.314 0.833 10 0 BCAERN CCCNC(=O)CCNC(=O)[C@H](C)COC ZINC000103431600 169217334 /nfs/dbraw/zinc/21/73/34/169217334.db2.gz OPEUMRCOBYZDSK-SECBINFHSA-N 0 0 230.308 0.301 10 0 BCAERN CCCNC(C(=O)OCC)C(=O)OCC ZINC000083348969 169254860 /nfs/dbraw/zinc/25/48/60/169254860.db2.gz QNTZEYDOYZESLO-UHFFFAOYSA-N 0 0 217.265 0.481 10 0 BCAERN CCCNC(=O)N(CC)CCC(=O)OC ZINC000038024684 169234514 /nfs/dbraw/zinc/23/45/14/169234514.db2.gz IWXAJXGXRHDIAN-UHFFFAOYSA-N 0 0 216.281 0.991 10 0 BCAERN CCCNC(=O)N[C@H]1CCCn2ncnc21 ZINC000176696639 169239464 /nfs/dbraw/zinc/23/94/64/169239464.db2.gz JGIRQHPGGCFYES-QMMMGPOBSA-N 0 0 223.280 0.822 10 0 BCAERN CCCNC(=O)[C@@H](C)N[C@@H](C(=O)OC)C(C)C ZINC000035084763 169242795 /nfs/dbraw/zinc/24/27/95/169242795.db2.gz UWZDMMPJPYJVAN-NXEZZACHSA-N 0 0 244.335 0.688 10 0 BCAERN CCCNC(=O)[C@H](C)NC(=O)c1cc(N)c[nH]1 ZINC000049191637 169246480 /nfs/dbraw/zinc/24/64/80/169246480.db2.gz TUEFVZPTKPONHW-ZETCQYMHSA-N 0 0 238.291 0.241 10 0 BCAERN CCCNC(=O)[C@H](NC(N)=O)[C@@H](C)CC ZINC000069099894 169248830 /nfs/dbraw/zinc/24/88/30/169248830.db2.gz ZMSXQIBDFCXSIN-JGVFFNPUSA-N 0 0 215.297 0.596 10 0 BCAERN c1nnc([C@H]2COCCN2)n1-c1ccccc1 ZINC000076136964 183386222 /nfs/dbraw/zinc/38/62/22/183386222.db2.gz YHMVXQUBJIWEJF-LLVKDONJSA-N 0 0 230.271 0.928 10 0 BCAERN CCCN[C@H](CO[C@H]1CCOC1)C(=O)OCC ZINC000104110718 169289359 /nfs/dbraw/zinc/28/93/59/169289359.db2.gz JGCHERSCFCGWIV-WDEREUQCSA-N 0 0 245.319 0.723 10 0 BCAERN CCCOCCOC(=O)[C@@H](N)Cc1c[nH]cn1 ZINC000104240802 169308653 /nfs/dbraw/zinc/30/86/53/169308653.db2.gz YSEPBOJJUJVQHP-JTQLQIEISA-N 0 0 241.291 0.249 10 0 BCAERN CCCO[C@@]1(C)NC(=O)C(C(N)=O)=C1C ZINC000027314651 169312216 /nfs/dbraw/zinc/31/22/16/169312216.db2.gz KZCSFMQHLYKRSY-SNVBAGLBSA-N 0 0 212.249 0.061 10 0 BCAERN CCCNc1ccnc2c1c(=O)n(C)c(=O)n2C ZINC000013969153 169296132 /nfs/dbraw/zinc/29/61/32/169296132.db2.gz CXPCMIOFIYQQPU-UHFFFAOYSA-N 0 0 248.286 0.454 10 0 BCAERN CCCOc1nc(N[C@@H](C)C(N)=O)ccc1N ZINC000035793962 169327916 /nfs/dbraw/zinc/32/79/16/169327916.db2.gz VWQVCXSKSOVZAF-ZETCQYMHSA-N 0 0 238.291 0.738 10 0 BCAERN CCCS(=O)(=O)N(C)CCC(N)=S ZINC000019834823 169329732 /nfs/dbraw/zinc/32/97/32/169329732.db2.gz TTWVLYFFBHIFCV-UHFFFAOYSA-N 0 0 224.351 0.334 10 0 BCAERN CCCS(=O)(=O)c1ccc(N)nc1 ZINC000019868457 169335165 /nfs/dbraw/zinc/33/51/65/169335165.db2.gz HUYHCWAXKGQXAN-UHFFFAOYSA-N 0 0 200.263 0.848 10 0 BCAERN CCC[C@@H](CC)Nc1nn(C)c(=O)n(C)c1=O ZINC000050164960 169380610 /nfs/dbraw/zinc/38/06/10/169380610.db2.gz FFKKQHBLOMXKHE-MRVPVSSYSA-N 0 0 240.307 0.470 10 0 BCAERN CCC[C@@H]([NH2+]CC(=O)N(C)C1CC1)C(=O)[O-] ZINC000049306361 169399457 /nfs/dbraw/zinc/39/94/57/169399457.db2.gz WCMQGLHPGMGBBB-SECBINFHSA-N 0 0 228.292 0.450 10 0 BCAERN CC(C)(C)OC(=O)N1CCS(=O)CC1 ZINC000083502372 166650048 /nfs/dbraw/zinc/65/00/48/166650048.db2.gz WCSAOXAANHXOPS-UHFFFAOYSA-N 0 0 219.306 0.986 10 0 BCAERN CC(C)(C)OC(=O)N1CCO[C@@H](C(N)=S)C1 ZINC000084192982 166651029 /nfs/dbraw/zinc/65/10/29/166651029.db2.gz COPIEWIQTZKNFA-SSDOTTSWSA-N 0 0 246.332 0.908 10 0 BCAERN CCC[C@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110353235 169486185 /nfs/dbraw/zinc/48/61/85/169486185.db2.gz ICQFRBHMEWIAOT-IUCAKERBSA-N 0 0 212.293 0.770 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H](C)NCC(=O)OC ZINC000034939926 169492466 /nfs/dbraw/zinc/49/24/66/169492466.db2.gz OEFNPVJNELPFBF-IUCAKERBSA-N 0 0 230.308 0.442 10 0 BCAERN CCC[C@H](C)NC(=O)[C@H](C)N[C@@H]1CCOC1=O ZINC000040177275 169492766 /nfs/dbraw/zinc/49/27/66/169492766.db2.gz NAYXCZGEQPHSAL-LPEHRKFASA-N 0 0 242.319 0.585 10 0 BCAERN CC(C)(C)OC(=O)N1C[C@H]([NH3+])C[C@]1(C)C(=O)[O-] ZINC000056958634 166656109 /nfs/dbraw/zinc/65/61/09/166656109.db2.gz JFFJAGQXSCMLKB-RDDDGLTNSA-N 0 0 244.291 0.798 10 0 BCAERN CCC[C@]1(C(=O)N[C@H](C)C(=O)[O-])CCC[NH2+]C1 ZINC000062858420 169555525 /nfs/dbraw/zinc/55/55/25/169555525.db2.gz RGDFZHOFEJOBIT-SKDRFNHKSA-N 0 0 242.319 0.746 10 0 BCAERN CC(C)(C)OC(=O)[C@H](CC[NH3+])C(=O)[O-] ZINC000085476345 166673892 /nfs/dbraw/zinc/67/38/92/166673892.db2.gz RSUDLACLOAKYCN-ZCFIWIBFSA-N 0 0 203.238 0.378 10 0 BCAERN CCCc1cc(N)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000036938694 169566138 /nfs/dbraw/zinc/56/61/38/169566138.db2.gz VQGSRBBMUDBKQQ-VIFPVBQESA-N 0 0 243.332 0.777 10 0 BCAERN CCCc1noc(-c2ccc(=O)[nH]n2)n1 ZINC000045894132 169600389 /nfs/dbraw/zinc/60/03/89/169600389.db2.gz BBIAIHSVFWMPQS-UHFFFAOYSA-N 0 0 206.205 0.772 10 0 BCAERN CCCn1c(C)nnc1CSC[C@H](O)CO ZINC000119540191 169612543 /nfs/dbraw/zinc/61/25/43/169612543.db2.gz AEDMUXUYCXNNPT-SECBINFHSA-N 0 0 245.348 0.583 10 0 BCAERN CCCn1nnnc1-c1ccc(N)cc1N ZINC000042016195 169629102 /nfs/dbraw/zinc/62/91/02/169629102.db2.gz QUCLQHSIAIUFEK-UHFFFAOYSA-N 0 0 218.264 0.915 10 0 BCAERN C[C@@H]1CCN(C(=O)[C@@H]2CNC(=O)C2)[C@H](C)C1 ZINC000228991373 259637729 /nfs/dbraw/zinc/63/77/29/259637729.db2.gz XIOWTRIBTOGUAU-BBBLOLIVSA-N 0 0 224.304 0.770 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CCCC2(CC2)C1 ZINC000185406788 134379287 /nfs/dbraw/zinc/37/92/87/134379287.db2.gz ANAGPAXGVGVEAR-SECBINFHSA-N 0 0 222.288 0.525 10 0 BCAERN CCO[C@]1(C(=O)Nc2n[nH]c(C)n2)CCOC1 ZINC000401713821 383825251 /nfs/dbraw/zinc/82/52/51/383825251.db2.gz JHEBETAMSLJGHQ-SNVBAGLBSA-N 0 0 240.263 0.247 10 0 BCAERN CC(C)c1nnsc1CS(N)(=O)=O ZINC000156962835 383849606 /nfs/dbraw/zinc/84/96/06/383849606.db2.gz DEALMWYYAVFAJX-UHFFFAOYSA-N 0 0 221.307 0.450 10 0 BCAERN CCC(=O)N1CC[C@H](c2noc(CO)n2)C1 ZINC000257180038 383849834 /nfs/dbraw/zinc/84/98/34/383849834.db2.gz JZUCRUNHQKFXJB-ZETCQYMHSA-N 0 0 225.248 0.288 10 0 BCAERN Nc1ccc(C(=O)NCCc2c[nH]cn2)cn1 ZINC000087546730 383850065 /nfs/dbraw/zinc/85/00/65/383850065.db2.gz VFNHKPVVQUZYKS-UHFFFAOYSA-N 0 0 231.259 0.359 10 0 BCAERN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1CS(N)(=O)=O ZINC000156969271 383865680 /nfs/dbraw/zinc/86/56/80/383865680.db2.gz WUGCIIOOGWFYEO-RULNZFCNSA-N 0 0 207.295 0.334 10 0 BCAERN CCO[C@@]1(C(=O)N(C)CC(F)F)CCOC1 ZINC000401719183 383828938 /nfs/dbraw/zinc/82/89/38/383828938.db2.gz LBYPAIMMSYUNHJ-JTQLQIEISA-N 0 0 237.246 0.906 10 0 BCAERN COCc1noc(CN[C@@H]2CCO[C@@H]2C)n1 ZINC000348189863 383931547 /nfs/dbraw/zinc/93/15/47/383931547.db2.gz PSZFTKKXTCTRCX-HTQZYQBOSA-N 0 0 227.264 0.483 10 0 BCAERN CC/C=C/CNC(=O)[C@@]1(OC)CCOC1 ZINC000295947598 383898347 /nfs/dbraw/zinc/89/83/47/383898347.db2.gz LPGRJQZODWFFKN-SGUJLRQBSA-N 0 0 213.277 0.874 10 0 BCAERN O=C(C1=NCCN1)N(CCO)Cc1ccccc1 ZINC000256031068 383899651 /nfs/dbraw/zinc/89/96/51/383899651.db2.gz YPZWFXKUGSZHQW-UHFFFAOYSA-N 0 0 247.298 0.009 10 0 BCAERN O=C(Nc1cc(Cl)ccc1O)C1=NCCN1 ZINC000256029712 383899959 /nfs/dbraw/zinc/89/99/59/383899959.db2.gz DBKKYLVNFJLURL-UHFFFAOYSA-N 0 0 239.662 0.986 10 0 BCAERN CCO[C@]1(C(=O)N[C@H](C)CCCO)CCOC1 ZINC000401741707 383904205 /nfs/dbraw/zinc/90/42/05/383904205.db2.gz LDAPKTPNOVOKQW-ZYHUDNBSSA-N 0 0 245.319 0.459 10 0 BCAERN C[C@H]1O[C@]2(C[S@]1=O)CN1CCC2CC1 ZINC000001547008 383904899 /nfs/dbraw/zinc/90/48/99/383904899.db2.gz CFUGNFXJXCPICM-BXGCZWRVSA-N 0 0 215.318 0.576 10 0 in-vitro BCAERN O=C([O-])[C@H](C1CCCC1)[NH+]1CCOCC1 ZINC000050272942 383988504 /nfs/dbraw/zinc/98/85/04/383988504.db2.gz OVQJXNGSSPYHGC-JTQLQIEISA-N 0 0 213.277 0.962 10 0 BCAERN OCC1N=NC(=S)N1C[C@H]1CCOC1 ZINC000155652920 383999418 /nfs/dbraw/zinc/99/94/18/383999418.db2.gz GKAQBMICLFFRQA-ZCFIWIBFSA-N 0 0 215.278 0.096 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccc[nH]c1=O ZINC000089162525 383939185 /nfs/dbraw/zinc/93/91/85/383939185.db2.gz OLKQQJYHIJNQJN-WPRPVWTQSA-N 0 0 236.271 0.266 10 0 BCAERN NS(=O)(=O)c1n[nH]c2cccc(Cl)c21 ZINC000089196261 383941585 /nfs/dbraw/zinc/94/15/85/383941585.db2.gz DQWKZUKFAGEGSW-UHFFFAOYSA-N 0 0 231.664 0.864 10 0 BCAERN CC[C@H]1C(=O)NCCN1C(=O)C[C@H](O)C(C)C ZINC000159340317 384000205 /nfs/dbraw/zinc/00/02/05/384000205.db2.gz RVVJVMSAFFBJLN-UWVGGRQHSA-N 0 0 242.319 0.130 10 0 BCAERN O=S(=O)(c1nc[nH]n1)c1cnc2ccccn21 ZINC000089201187 383944767 /nfs/dbraw/zinc/94/47/67/383944767.db2.gz RSMGGXYUFOVDJZ-UHFFFAOYSA-N 0 0 249.255 0.285 10 0 BCAERN CC(C)C(=O)Nc1cc2nc[nH]c2c(=O)[nH]1 ZINC000089203180 383946164 /nfs/dbraw/zinc/94/61/64/383946164.db2.gz HUOULLVCVHMYPA-UHFFFAOYSA-N 0 0 220.232 0.846 10 0 BCAERN CNS(=O)(=O)c1cccc2c1NCC2 ZINC000089210030 383947599 /nfs/dbraw/zinc/94/75/99/383947599.db2.gz SSNRYQACELTLRA-UHFFFAOYSA-N 0 0 212.274 0.563 10 0 BCAERN c1cnc2[nH]nc(N3CCOCC3)c2c1 ZINC000089224520 383952826 /nfs/dbraw/zinc/95/28/26/383952826.db2.gz SWRKTHAQACKFKA-UHFFFAOYSA-N 0 0 204.233 0.795 10 0 BCAERN COC(=O)Cc1cc(Br)[nH]c(=O)c1 ZINC000002506559 383965969 /nfs/dbraw/zinc/96/59/69/383965969.db2.gz VETKFZGYJCDCOJ-UHFFFAOYSA-N 0 0 246.060 0.853 10 0 in-vitro BCAERN O=C(NC[C@H]1CCCCC(=O)N1)C1CC1 ZINC000257182033 384016439 /nfs/dbraw/zinc/01/64/39/384016439.db2.gz OKCYWYGAYVHGSS-SECBINFHSA-N 0 0 210.277 0.571 10 0 BCAERN O=C1NCCC[C@H]1Nc1ccc(Cl)nn1 ZINC000050396719 384017876 /nfs/dbraw/zinc/01/78/76/384017876.db2.gz JSMFWLLBEWSTAT-ZCFIWIBFSA-N 0 0 226.667 0.821 10 0 BCAERN CCN(CC)C(=O)[C@@H]1Cn2cccc2C(=O)N1C ZINC000257182312 384024060 /nfs/dbraw/zinc/02/40/60/384024060.db2.gz OXNXEHNZKMCGMA-NSHDSACASA-N 0 0 249.314 0.811 10 0 BCAERN Cn1cnc2cc(C(=O)N3CCCO3)cnc21 ZINC000155778244 384015011 /nfs/dbraw/zinc/01/50/11/384015011.db2.gz WOKDMRHYCNPZQX-UHFFFAOYSA-N 0 0 232.243 0.746 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](NC(N)=O)C(C)C ZINC000070237173 384091040 /nfs/dbraw/zinc/09/10/40/384091040.db2.gz RVFHKYOCQLLKHG-HTQZYQBOSA-N 0 0 215.297 0.594 10 0 BCAERN NS(=O)(=O)c1ccccc1[C@@H](O)CF ZINC000039055775 384101310 /nfs/dbraw/zinc/10/13/10/384101310.db2.gz QPKMVNKCGLMBNL-ZETCQYMHSA-N 0 0 219.237 0.337 10 0 BCAERN Cn1cc([C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)cn1 ZINC000116117840 384118542 /nfs/dbraw/zinc/11/85/42/384118542.db2.gz LQENWXZMGCVSGC-ZYHUDNBSSA-N 0 0 249.314 0.915 10 0 BCAERN CO[C@@H](C)C(=O)N1CC[C@@H](c2cnn(C)c2)C1 ZINC000116122324 384116628 /nfs/dbraw/zinc/11/66/28/384116628.db2.gz WDYLAGCHGNEDPY-VHSXEESVSA-N 0 0 237.303 0.771 10 0 BCAERN O=C1NNC=Cc2nc(N3CCCC3)ncc21 ZINC000072416969 384133959 /nfs/dbraw/zinc/13/39/59/384133959.db2.gz ICJRMUIPKCYZLZ-UHFFFAOYSA-N 0 0 231.259 0.296 10 0 BCAERN COC(=O)CCOc1cn[nH]c(=O)c1Cl ZINC000091351942 384120647 /nfs/dbraw/zinc/12/06/47/384120647.db2.gz VIBQBQJYWWXNBR-UHFFFAOYSA-N 0 0 232.623 0.778 10 0 BCAERN COC(=O)c1cc(F)cnc1C(=O)OC ZINC000091368926 384123314 /nfs/dbraw/zinc/12/33/14/384123314.db2.gz UYCFMOIVNGROIO-UHFFFAOYSA-N 0 0 213.164 0.794 10 0 BCAERN Nn1cnc2c(cnn2Cc2ccccc2)c1=O ZINC000005683633 384124233 /nfs/dbraw/zinc/12/42/33/384124233.db2.gz ULBFUZGRMIWUQP-UHFFFAOYSA-N 0 0 241.254 0.355 10 0 BCAERN Cc1nnc2n1CCN(C(=O)CC(C)C)C2 ZINC000074815765 384150196 /nfs/dbraw/zinc/15/01/96/384150196.db2.gz SBCYYBYVLPUBGO-UHFFFAOYSA-N 0 0 222.292 0.975 10 0 BCAERN Nc1nc2nn(-c3ccc(F)cc3)nc2c(N)n1 ZINC000072417385 384141345 /nfs/dbraw/zinc/14/13/45/384141345.db2.gz BPIDRVFOQBEYRI-UHFFFAOYSA-N 0 0 245.221 0.514 10 0 BCAERN CN1CCO[C@H](CNC(=O)c2cccs2)C1 ZINC000074773178 384142542 /nfs/dbraw/zinc/14/25/42/384142542.db2.gz OHJKWWQTPFFTQH-SECBINFHSA-N 0 0 240.328 0.809 10 0 BCAERN CN1CCO[C@@H](CNC(=O)C2CCCC2)C1 ZINC000074773169 384143978 /nfs/dbraw/zinc/14/39/78/384143978.db2.gz BUWJWGCDJUUNLM-NSHDSACASA-N 0 0 226.320 0.623 10 0 BCAERN CCOCC(=O)N1CCC2(CC[C@H]2O)CC1 ZINC000257196646 384145681 /nfs/dbraw/zinc/14/56/81/384145681.db2.gz YPFVIXPLAFGZDQ-SNVBAGLBSA-N 0 0 227.304 0.786 10 0 BCAERN CCO[C@@]1(C(=O)NCC(C)C)CCOC1 ZINC000401862904 384163340 /nfs/dbraw/zinc/16/33/40/384163340.db2.gz RGTUZAOKLWXUIZ-NSHDSACASA-N 0 0 215.293 0.954 10 0 BCAERN Cc1ccc(CCN2CCOC[C@H]2C(N)=O)cc1 ZINC000092228389 384168500 /nfs/dbraw/zinc/16/85/00/384168500.db2.gz LTMCQPPNNQFXOF-ZDUSSCGKSA-N 0 0 248.326 0.724 10 0 BCAERN CCc1ccc(CN2CCOC[C@@H]2C(N)=O)cc1 ZINC000092228530 384169168 /nfs/dbraw/zinc/16/91/68/384169168.db2.gz JXNSBYLNSWAYSG-CYBMUJFWSA-N 0 0 248.326 0.935 10 0 BCAERN CC(C)C[C@H](N)C(=O)/N=c1/sccn1C ZINC000163230906 384180093 /nfs/dbraw/zinc/18/00/93/384180093.db2.gz RJWNABHDXZOLPK-HWFBOZJMSA-N 0 0 227.333 0.887 10 0 BCAERN Cc1cnn(CCNC(=O)c2ccnn2C)c1 ZINC000117815827 384182250 /nfs/dbraw/zinc/18/22/50/384182250.db2.gz OLAQPFFHYMPRJY-UHFFFAOYSA-N 0 0 233.275 0.355 10 0 BCAERN O=C(Nc1ccc(F)cc1)[C@@H]1COC(=O)N1 ZINC000062635663 384183631 /nfs/dbraw/zinc/18/36/31/384183631.db2.gz AYRWMERSKIGJMG-QMMMGPOBSA-N 0 0 224.191 0.873 10 0 BCAERN Cn1ncc2c1ncnc2-n1cccn1 ZINC000041495783 384189024 /nfs/dbraw/zinc/18/90/24/384189024.db2.gz PKEMHWDTQYWKFW-UHFFFAOYSA-N 0 0 200.205 0.549 10 0 BCAERN CCCCOC[C@H](O)C[N@@H+]1CCCN(C)CC1 ZINC000227905427 134399191 /nfs/dbraw/zinc/39/91/91/134399191.db2.gz XLCNAPDLDUHIFS-CYBMUJFWSA-N 0 0 244.379 0.802 10 0 BCAERN OCCc1cnnn1Cc1ccccc1 ZINC000072187044 384197453 /nfs/dbraw/zinc/19/74/53/384197453.db2.gz HIEBJAJYYYIJBG-UHFFFAOYSA-N 0 0 203.245 0.861 10 0 BCAERN Cc1cnn(CCNCc2csnn2)c1 ZINC000133117233 384223063 /nfs/dbraw/zinc/22/30/63/384223063.db2.gz VWCDDAKKXDSQMI-UHFFFAOYSA-N 0 0 223.305 0.833 10 0 BCAERN O=C1N[C@H](c2cccc(O)c2)N2CCOC[C@@H]12 ZINC000093883313 384277059 /nfs/dbraw/zinc/27/70/59/384277059.db2.gz QVLOOBJXYRRHCF-QWRGUYRKSA-N 0 0 234.255 0.221 10 0 BCAERN NC(=O)[C@H](O)c1ccc(F)cc1Cl ZINC000236218177 384261279 /nfs/dbraw/zinc/26/12/79/384261279.db2.gz FFXJPDLFLYJJQK-SSDOTTSWSA-N 0 0 203.600 0.998 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(c2nnc(C)s2)C1 ZINC000308804835 384304028 /nfs/dbraw/zinc/30/40/28/384304028.db2.gz ANRPLNBIMJNTEI-YUMQZZPRSA-N 0 0 229.305 0.433 10 0 BCAERN C[C@H]1C[C@@H](O)CN(C(=O)CCCCO)C1 ZINC000401949588 384322276 /nfs/dbraw/zinc/32/22/76/384322276.db2.gz KVXVTXIZFDZJMU-VHSXEESVSA-N 0 0 215.293 0.378 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H]2CCC[C@H]2O)CCOC1 ZINC000401932825 384311364 /nfs/dbraw/zinc/31/13/64/384311364.db2.gz MXQCBEFEGGYDBV-CKYFFXLPSA-N 0 0 243.303 0.212 10 0 BCAERN Cc1ccc([C@H]2NC(=O)[C@H]3COCCN32)cc1 ZINC000093885535 384280441 /nfs/dbraw/zinc/28/04/41/384280441.db2.gz SHEMAJLJPFIWAI-NEPJUHHUSA-N 0 0 232.283 0.824 10 0 BCAERN CC(C)CS(=O)(=O)N1C[C@H](C)C[C@@H](O)C1 ZINC000334687461 384291976 /nfs/dbraw/zinc/29/19/76/384291976.db2.gz CTWOMGJOOVLFRW-NXEZZACHSA-N 0 0 235.349 0.675 10 0 BCAERN O=C(NCC1CCCC1)[C@H]1COCCN1 ZINC000083872380 384337859 /nfs/dbraw/zinc/33/78/59/384337859.db2.gz YZFILZZOQOGLTF-SNVBAGLBSA-N 0 0 212.293 0.281 10 0 BCAERN O=c1[nH]ccn2c(Br)ncc12 ZINC000075842587 384342544 /nfs/dbraw/zinc/34/25/44/384342544.db2.gz OFIAZMFKWSZIIX-UHFFFAOYSA-N 0 0 214.022 0.785 10 0 BCAERN CNS(=O)(=O)C1[C@H](C)COC[C@@H]1C ZINC000095076014 384350975 /nfs/dbraw/zinc/35/09/75/384350975.db2.gz KKPXXFNTAHSALS-DHBOJHSNSA-N 0 0 207.295 0.207 10 0 BCAERN COC(=O)c1cc(OC)nc2c1CC(=O)N2 ZINC000044712625 384354745 /nfs/dbraw/zinc/35/47/45/384354745.db2.gz RPWDMDKYCPJUPS-UHFFFAOYSA-N 0 0 222.200 0.371 10 0 BCAERN O=C(CN1CCC[C@H](CO)C1)c1ccccn1 ZINC000095078579 384355233 /nfs/dbraw/zinc/35/52/33/384355233.db2.gz LIZXWFPEUNWUNB-NSHDSACASA-N 0 0 234.299 0.969 10 0 BCAERN [NH3+]CC[C@H](C(=O)[O-])C(=O)OCc1ccccc1 ZINC000095079474 384356021 /nfs/dbraw/zinc/35/60/21/384356021.db2.gz SJTNUDPSFMEUGP-SNVBAGLBSA-N 0 0 237.255 0.779 10 0 BCAERN CC(C)(C)[C@H](C(=O)[O-])[NH+]1CCNCC1 ZINC000095080698 384359086 /nfs/dbraw/zinc/35/90/86/384359086.db2.gz ZYWPAYZZQOVNRW-QMMMGPOBSA-N 0 0 200.282 0.391 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@](O)(CO)C1 ZINC000095084445 384359701 /nfs/dbraw/zinc/35/97/01/384359701.db2.gz RMEKXQFQLXPULQ-SNVBAGLBSA-N 0 0 217.265 0.351 10 0 BCAERN CC(C)n1ccnc1[C@@H](C)S(N)(=O)=O ZINC000095088208 384361619 /nfs/dbraw/zinc/36/16/19/384361619.db2.gz FNUKAEYFAMHWAT-SSDOTTSWSA-N 0 0 217.294 0.814 10 0 BCAERN C[C@H](O)CCCNC(=O)[C@@H]1CC[C@H](C)O1 ZINC000300368457 384365523 /nfs/dbraw/zinc/36/55/23/384365523.db2.gz PCJHEFQTUPNJHW-GUBZILKMSA-N 0 0 215.293 0.831 10 0 BCAERN C[C@H](O)CCCNC(=O)[C@H]1CC[C@H](C)O1 ZINC000300368459 384365787 /nfs/dbraw/zinc/36/57/87/384365787.db2.gz PCJHEFQTUPNJHW-LPEHRKFASA-N 0 0 215.293 0.831 10 0 BCAERN CCO[C@H]1C[NH2+]C[C@@H](CCC(=O)[O-])C1 ZINC000095347925 384368944 /nfs/dbraw/zinc/36/89/44/384368944.db2.gz YLRPSXABHRJJHI-DTWKUNHWSA-N 0 0 201.266 0.866 10 0 BCAERN COC[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000300399585 384370244 /nfs/dbraw/zinc/37/02/44/384370244.db2.gz YTAUJHSHPHERSW-UTLUCORTSA-N 0 0 215.293 0.546 10 0 BCAERN CC(C)(NC(=O)Nc1cccc(N)c1)C(N)=O ZINC000045110181 384374988 /nfs/dbraw/zinc/37/49/88/384374988.db2.gz IDWVWRDPNDJZKF-UHFFFAOYSA-N 0 0 236.275 0.654 10 0 BCAERN Cc1cc(N)n(-c2ncnc3nc[nH]c32)n1 ZINC000045048772 384372768 /nfs/dbraw/zinc/37/27/68/384372768.db2.gz XEXKTKZHLOSSIT-UHFFFAOYSA-N 0 0 215.220 0.429 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)c1ccc(=O)n(C)c1 ZINC000075513698 384326833 /nfs/dbraw/zinc/32/68/33/384326833.db2.gz ANUYHWJBKMWHER-APPZFPTMSA-N 0 0 206.245 0.524 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2ccccn2)C1 ZINC000308829287 384328549 /nfs/dbraw/zinc/32/85/49/384328549.db2.gz IXDHCTXCAYBSAX-NXEZZACHSA-N 0 0 208.261 0.668 10 0 BCAERN CC(C)(C)OC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2[NH3+] ZINC000095934474 384413181 /nfs/dbraw/zinc/41/31/81/384413181.db2.gz XSXSNSZFCYKBPW-RBXMUDONSA-N 0 0 244.291 0.005 10 0 BCAERN C[C@H](NC(=O)c1cn[nH]c1)[C@H]1CCCO1 ZINC000036163539 384424123 /nfs/dbraw/zinc/42/41/23/384424123.db2.gz KTHYTOHYBQRLQY-IONNQARKSA-N 0 0 209.249 0.707 10 0 BCAERN Cc1c(C[NH2+][C@H](C)CC[S@](C)=O)cnn1C ZINC000160164407 384391241 /nfs/dbraw/zinc/39/12/41/384391241.db2.gz CMLYBSVASBIZKH-JDNHERCYSA-N 0 0 243.376 0.975 10 0 BCAERN COC(=O)c1ccc2nccc(=O)n2c1 ZINC000095705182 384391265 /nfs/dbraw/zinc/39/12/65/384391265.db2.gz XCOUANURBKGJLP-UHFFFAOYSA-N 0 0 204.185 0.481 10 0 BCAERN COC(=O)[C@@H]1CCCCN1C[C@H](O)CSC ZINC000187795696 384455440 /nfs/dbraw/zinc/45/54/40/384455440.db2.gz XLAKBEAUHJVYSS-UWVGGRQHSA-N 0 0 247.360 0.738 10 0 BCAERN O=C1C[C@H](Nc2nsnc2Cl)CN1 ZINC000229241707 384472931 /nfs/dbraw/zinc/47/29/31/384472931.db2.gz SJFFZLJRNWXGQB-VKHMYHEASA-N 0 0 218.669 0.492 10 0 BCAERN CO[C@@]1(C(=O)NCc2c[nH]nc2C)CCOC1 ZINC000276605737 384486366 /nfs/dbraw/zinc/48/63/66/384486366.db2.gz RNBBJCZXUMBTJP-NSHDSACASA-N 0 0 239.275 0.140 10 0 BCAERN O=C(c1cc[nH]n1)N1CCC[C@@H]1Cn1ccnc1 ZINC000177737972 384487141 /nfs/dbraw/zinc/48/71/41/384487141.db2.gz XMUSFDXVPVRKLJ-SNVBAGLBSA-N 0 0 245.286 0.911 10 0 BCAERN CCc1nnc(CN2[C@@H](C)COC[C@@H]2C)n1C ZINC000172667855 384491742 /nfs/dbraw/zinc/49/17/42/384491742.db2.gz IJAMUEBBQULCMI-UWVGGRQHSA-N 0 0 238.335 0.987 10 0 BCAERN C[C@@H]([NH2+][C@@H]1CCCSC1)c1nnn[n-]1 ZINC000061589355 384519456 /nfs/dbraw/zinc/51/94/56/384519456.db2.gz BRQKVFQUVLJKEW-RNFRBKRXSA-N 0 0 213.310 0.746 10 0 BCAERN C[C@H](NC(=O)Nc1ncnn1C)[C@@H]1CCCO1 ZINC000161733010 384522862 /nfs/dbraw/zinc/52/28/62/384522862.db2.gz JTWNFGOMWXIULF-YUMQZZPRSA-N 0 0 239.279 0.504 10 0 BCAERN [NH3+][C@H]1CCCN(c2ccc(C(=O)[O-])o2)C1 ZINC000050908714 384527110 /nfs/dbraw/zinc/52/71/10/384527110.db2.gz NMVACAJNHAHSEB-ZETCQYMHSA-N 0 0 210.233 0.905 10 0 BCAERN CC1(C)OC(=O)C(=C2CCOCC2)C(=O)O1 ZINC000097673650 384542015 /nfs/dbraw/zinc/54/20/15/384542015.db2.gz YZMLTMIMYAZENI-UHFFFAOYSA-N 0 0 226.228 0.930 10 0 BCAERN COc1c(S(N)(=O)=O)c(C(C)C)nn1C ZINC000164173141 384546681 /nfs/dbraw/zinc/54/66/81/384546681.db2.gz LNZSLOMZKNJLLW-UHFFFAOYSA-N 0 0 233.293 0.200 10 0 BCAERN Cc1ccc(NC(=O)[C@H]2CNC(=O)C2)cn1 ZINC000123274711 384548545 /nfs/dbraw/zinc/54/85/45/384548545.db2.gz HSUQBIYETIWGTP-MRVPVSSYSA-N 0 0 219.244 0.465 10 0 BCAERN CC(C)CS(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1C ZINC000335880021 384549540 /nfs/dbraw/zinc/54/95/40/384549540.db2.gz CSWOEPLZHLVCGW-DTWKUNHWSA-N 0 0 248.348 0.229 10 0 BCAERN O=C1NCCN1[C@@H](CO)c1ccccc1 ZINC000123392329 384553906 /nfs/dbraw/zinc/55/39/06/384553906.db2.gz WZOQWAIYBVZMAE-JTQLQIEISA-N 0 0 206.245 0.745 10 0 BCAERN O=C(Nc1cccc(O)c1)[C@H]1CNC(=O)C1 ZINC000123540119 384568398 /nfs/dbraw/zinc/56/83/98/384568398.db2.gz KXAXTLCPYVAZGE-SSDOTTSWSA-N 0 0 220.228 0.467 10 0 BCAERN Nc1snnc1Cn1ccc(=O)cc1 ZINC000061628510 384569049 /nfs/dbraw/zinc/56/90/49/384569049.db2.gz JBZDEQDQCDDNRS-UHFFFAOYSA-N 0 0 208.246 0.330 10 0 BCAERN CO[C@@]1(C(=O)N[C@@H](C)CC(C)(C)O)CCOC1 ZINC000402204327 384569994 /nfs/dbraw/zinc/56/99/94/384569994.db2.gz HLDBBPZKLMLLGF-CABZTGNLSA-N 0 0 245.319 0.458 10 0 BCAERN COC(=O)c1cc2cnc(N)nc2n1C ZINC000238394034 384632508 /nfs/dbraw/zinc/63/25/08/384632508.db2.gz BUBIJMGGIQLHTF-UHFFFAOYSA-N 0 0 206.205 0.337 10 0 BCAERN O=C(NC[C@@H]1CC[C@@H]2C[C@@H]2C1)[C@@H]1COCCN1 ZINC000403206457 384604795 /nfs/dbraw/zinc/60/47/95/384604795.db2.gz OODHCKIBSXIKGE-WYUUTHIRSA-N 0 0 238.331 0.527 10 0 BCAERN CC[C@H](CCO)NC(=O)[C@@]1(OC)CCOC1 ZINC000356353767 384632694 /nfs/dbraw/zinc/63/26/94/384632694.db2.gz ASVYHZQTMMWJFG-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN COC[C@@H](C)OC[C@@H](C)OC[C@H](C)O ZINC000100050092 384612556 /nfs/dbraw/zinc/61/25/56/384612556.db2.gz HPFDGTFXAVIVTH-IVZWLZJFSA-N 0 0 206.282 0.824 10 0 BCAERN CCN(c1ccccc1)c1nc(O)cc(=O)[nH]1 ZINC000100127645 384618495 /nfs/dbraw/zinc/61/84/95/384618495.db2.gz RKQBPDMHKMRCIN-UHFFFAOYSA-N 0 0 231.255 0.915 10 0 BCAERN CO[C@@]1(C(=O)N[C@H](CCO)C(C)C)CCOC1 ZINC000356319476 384621363 /nfs/dbraw/zinc/62/13/63/384621363.db2.gz FVSJMOXWBHWZEJ-PWSUYJOCSA-N 0 0 245.319 0.315 10 0 BCAERN CC(=O)[C@@H](N)C(=O)OCc1ccccc1 ZINC000100163904 384622316 /nfs/dbraw/zinc/62/23/16/384622316.db2.gz YAJPCHQUDICXGE-SNVBAGLBSA-N 0 0 207.229 0.646 10 0 BCAERN Cc1cncc(C(=O)NCC2CC(O)C2)c1 ZINC000084447527 384624790 /nfs/dbraw/zinc/62/47/90/384624790.db2.gz AXAGXDFZGWWGSK-UHFFFAOYSA-N 0 0 220.272 0.891 10 0 BCAERN OC1CC(CNc2nccn3cnnc23)C1 ZINC000084448768 384626533 /nfs/dbraw/zinc/62/65/33/384626533.db2.gz JFSQUOMYBBKFII-UHFFFAOYSA-N 0 0 219.248 0.307 10 0 BCAERN COC[C@@H](C)C(=O)NCc1cccc(OC)n1 ZINC000103433132 384627129 /nfs/dbraw/zinc/62/71/29/384627129.db2.gz SOWCWHFVPATMGN-SECBINFHSA-N 0 0 238.287 0.989 10 0 BCAERN Cc1cnc(CN[C@@H]2CCC(=O)N[C@H]2C)o1 ZINC000309768767 384596564 /nfs/dbraw/zinc/59/65/64/384596564.db2.gz JZBZDUOKHXJRDI-DTWKUNHWSA-N 0 0 223.276 0.740 10 0 BCAERN COC(=O)[C@@H]1c2ccccc2C(=O)N1C ZINC000098178110 384598764 /nfs/dbraw/zinc/59/87/64/384598764.db2.gz YGJXRWPTJPMSRD-VIFPVBQESA-N 0 0 205.213 0.986 10 0 BCAERN COC(=O)Cc1cn(-c2ccccn2)cn1 ZINC000098179604 384601415 /nfs/dbraw/zinc/60/14/15/384601415.db2.gz SFNTUMKKWPXIPK-UHFFFAOYSA-N 0 0 217.228 0.983 10 0 BCAERN COC(=O)c1cc(O)cc(O)c1C(=O)OC ZINC000082292849 384663034 /nfs/dbraw/zinc/66/30/34/384663034.db2.gz LLIJDQFBPANUQT-UHFFFAOYSA-N 0 0 226.184 0.671 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCOC2)CCS1 ZINC000643679081 384665904 /nfs/dbraw/zinc/66/59/04/384665904.db2.gz JCIQSKASLVBGED-NXEZZACHSA-N 0 0 244.360 0.186 10 0 BCAERN C[C@H]1CN(C(=O)[C@@H]2C[NH2+]CCOC2)CCS1 ZINC000643679083 384666339 /nfs/dbraw/zinc/66/63/39/384666339.db2.gz JCIQSKASLVBGED-VHSXEESVSA-N 0 0 244.360 0.186 10 0 BCAERN Cn1c(Cl)cnc1CSC[C@H](O)CO ZINC000086660104 384672397 /nfs/dbraw/zinc/67/23/97/384672397.db2.gz ITAJXHSXVARKKU-ZCFIWIBFSA-N 0 0 236.724 0.660 10 0 BCAERN CNc1snnc1CN1CC[C@@H](O)C1 ZINC000061711588 384673795 /nfs/dbraw/zinc/67/37/95/384673795.db2.gz DVTQRYRJJDEIFD-ZCFIWIBFSA-N 0 0 214.294 0.146 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@@](C)(O)C2)CCOC1 ZINC000356435937 384641571 /nfs/dbraw/zinc/64/15/71/384641571.db2.gz QBDSPXUERHVTRW-NEPJUHHUSA-N 0 0 243.303 0.165 10 0 BCAERN CSCCCN(C)C(=O)[C@H]1CNC(=O)C1 ZINC000300897547 384642830 /nfs/dbraw/zinc/64/28/30/384642830.db2.gz NGUOCZUXADAJBZ-MRVPVSSYSA-N 0 0 230.333 0.334 10 0 BCAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@H]1CCOC1 ZINC000643878012 384724470 /nfs/dbraw/zinc/72/44/70/384724470.db2.gz HGNAIBKQJFBBMO-ZYHUDNBSSA-N 0 0 243.303 0.589 10 0 BCAERN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CCCF ZINC000643878529 384725391 /nfs/dbraw/zinc/72/53/91/384725391.db2.gz WTWPQUNZHZKIHW-SNVBAGLBSA-N 0 0 219.256 0.912 10 0 BCAERN CC(C)C[C@H]([NH3+])C(=O)N(C)[C@@H](C)C(=O)[O-] ZINC000054071092 384725646 /nfs/dbraw/zinc/72/56/46/384725646.db2.gz WLCCRLCAGLWSKI-YUMQZZPRSA-N 0 0 216.281 0.291 10 0 BCAERN CCOC(=O)[C@H]1CCCN1C[C@@H]1CNC(=O)O1 ZINC000050064407 384693463 /nfs/dbraw/zinc/69/34/63/384693463.db2.gz WTVARSBOXVZTMT-DTWKUNHWSA-N 0 0 242.275 0.122 10 0 BCAERN CO[C@]1(C(=O)N2CC[C@@H](C)C2)CCOC1 ZINC000335372371 384701191 /nfs/dbraw/zinc/70/11/91/384701191.db2.gz VSTHHGCMJAFQJL-MWLCHTKSSA-N 0 0 213.277 0.660 10 0 BCAERN Cn1cc(C(=O)N[C@H]2CCCC[C@H]2O)cn1 ZINC000051989138 384706425 /nfs/dbraw/zinc/70/64/25/384706425.db2.gz BLMXVRCUZCQJRN-VHSXEESVSA-N 0 0 223.276 0.453 10 0 BCAERN Cn1nccc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000052002246 384710426 /nfs/dbraw/zinc/71/04/26/384710426.db2.gz DPNDZWQSYXODDJ-WCBMZHEXSA-N 0 0 223.276 0.453 10 0 BCAERN CC[S@](=O)Cc1nnnn1C(C)C ZINC000336662229 384716893 /nfs/dbraw/zinc/71/68/93/384716893.db2.gz WECMNLOYLOIUBI-ZDUSSCGKSA-N 0 0 202.283 0.523 10 0 BCAERN O=C([O-])CN1CCCC[C@H]([NH+]2CCCC2)C1=O ZINC000643871750 384721364 /nfs/dbraw/zinc/72/13/64/384721364.db2.gz HMUUTYLTZYXIRT-JTQLQIEISA-N 0 0 240.303 0.548 10 0 BCAERN Cc1nnc(I)o1 ZINC000145794867 384781019 /nfs/dbraw/zinc/78/10/19/384781019.db2.gz SXCDKPPGNAWNOW-UHFFFAOYSA-N 0 0 209.974 0.983 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N[C@@H]2CCC[C@H](O)C2)O1 ZINC000648156708 384748747 /nfs/dbraw/zinc/74/87/47/384748747.db2.gz XMTDWWXFBBHJOP-CHWFTXMASA-N 0 0 227.304 0.974 10 0 BCAERN COC[C@H](O)CCNC(=O)[C@H]1CCC[C@H]1C ZINC000300395819 384750135 /nfs/dbraw/zinc/75/01/35/384750135.db2.gz KFSOSEWMJVNOGA-MXWKQRLJSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@H](CCO)NC(=O)[C@H]1CCC[C@H]1C ZINC000300395896 384750289 /nfs/dbraw/zinc/75/02/89/384750289.db2.gz NQVLCOFKZDZPLY-VWYCJHECSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@@H](C)C(=O)NCc1ccnc(OC)c1 ZINC000103364147 384765282 /nfs/dbraw/zinc/76/52/82/384765282.db2.gz RBUYFXQXVHKNAU-SECBINFHSA-N 0 0 238.287 0.989 10 0 BCAERN C[C@H]1C[C@H](O)CN(C(=O)c2cccn2C)C1 ZINC000335100739 384819535 /nfs/dbraw/zinc/81/95/35/384819535.db2.gz ZODWIALRZFZTHF-UWVGGRQHSA-N 0 0 222.288 0.868 10 0 BCAERN CSC[C@@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000108992276 384820975 /nfs/dbraw/zinc/82/09/75/384820975.db2.gz KQGCFIOWVBNBOD-ZJUUUORDSA-N 0 0 246.376 0.432 10 0 BCAERN CSC[C@H](C)C(=O)NC[C@H]1CN(C)CCO1 ZINC000108992274 384821235 /nfs/dbraw/zinc/82/12/35/384821235.db2.gz KQGCFIOWVBNBOD-UWVGGRQHSA-N 0 0 246.376 0.432 10 0 BCAERN C[C@@H](CO)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000126907422 384828608 /nfs/dbraw/zinc/82/86/08/384828608.db2.gz JTHWDBSFTTXULO-DJLDLDEBSA-N 0 0 201.266 0.393 10 0 BCAERN CC(C)=C(F)C(=O)N1CCC[C@@](O)(C(N)=O)C1 ZINC000583620977 384833683 /nfs/dbraw/zinc/83/36/83/384833683.db2.gz XUEIGFZYCATYKX-NSHDSACASA-N 0 0 244.266 0.089 10 0 BCAERN Cc1cc(C)nc(NC(=O)[C@@H](C)NC(N)=O)c1 ZINC000126458514 384798889 /nfs/dbraw/zinc/79/88/89/384798889.db2.gz TWZSCLPDTBWLOD-MRVPVSSYSA-N 0 0 236.275 0.694 10 0 BCAERN COC(=O)CN(C)C[C@@H]1CCC[C@@H](O)C1 ZINC000379892937 384800875 /nfs/dbraw/zinc/80/08/75/384800875.db2.gz BFICENUNJDHIDH-NXEZZACHSA-N 0 0 215.293 0.642 10 0 BCAERN CCO[C@@]1(C(=O)NCCC[C@H](C)O)CCOC1 ZINC000401535543 384806882 /nfs/dbraw/zinc/80/68/82/384806882.db2.gz DRJHLTODKXOALX-JQWIXIFHSA-N 0 0 245.319 0.459 10 0 BCAERN Cc1cc(C)nc(NCc2ncnn2C)n1 ZINC000301435941 384875330 /nfs/dbraw/zinc/87/53/30/384875330.db2.gz KKQBVBLCENYXHQ-UHFFFAOYSA-N 0 0 218.264 0.834 10 0 BCAERN Cc1nocc1C(=O)N1C[C@H](O)C[C@H](C)C1 ZINC000402505318 384876904 /nfs/dbraw/zinc/87/69/04/384876904.db2.gz AWLVFEACALEAQS-IONNQARKSA-N 0 0 224.260 0.826 10 0 BCAERN CC[C@H]1C[C@H]1Nc1cncc(C(N)=O)n1 ZINC000301494205 384881022 /nfs/dbraw/zinc/88/10/22/384881022.db2.gz ANZYLNLXDMDJRZ-NKWVEPMBSA-N 0 0 206.249 0.786 10 0 BCAERN CNC(=O)CNC(=O)N[C@@H](C)c1cccs1 ZINC000053558232 384884629 /nfs/dbraw/zinc/88/46/29/384884629.db2.gz OXPKUUWHTXDDER-ZETCQYMHSA-N 0 0 241.316 0.854 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)[C@@H]2CCCOC2)C1 ZINC000310107232 384841105 /nfs/dbraw/zinc/84/11/05/384841105.db2.gz DBQGQJFGIIOMBB-GMTAPVOTSA-N 0 0 243.303 0.021 10 0 BCAERN [NH3+]Cc1nc(COc2cccc(F)c2)n[nH]1 ZINC000072236535 384842721 /nfs/dbraw/zinc/84/27/21/384842721.db2.gz YZTRNHDRDGSKCJ-UHFFFAOYSA-N 0 0 222.223 0.982 10 0 BCAERN CN(CC1CC(O)C1)c1cc(Cl)nc(N)n1 ZINC000087795846 384847675 /nfs/dbraw/zinc/84/76/75/384847675.db2.gz CSZGUIXUTAFBLK-UHFFFAOYSA-N 0 0 242.710 0.919 10 0 BCAERN Cc1nnsc1C(=O)NC[C@@H]1CCC[C@H]1O ZINC000084225926 384849831 /nfs/dbraw/zinc/84/98/31/384849831.db2.gz ZHGALIRSEUGEQE-JGVFFNPUSA-N 0 0 241.316 0.737 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1cccnc1 ZINC000084227286 384851520 /nfs/dbraw/zinc/85/15/20/384851520.db2.gz NUBVHWVTTMRCJF-ONGXEEELSA-N 0 0 220.272 0.972 10 0 BCAERN O=C1OCC[C@@H]1N1CCC(Cn2cccn2)CC1 ZINC000105886664 384888728 /nfs/dbraw/zinc/88/87/28/384888728.db2.gz PLHNRQSCQUJPHU-LBPRGKRZSA-N 0 0 249.314 0.911 10 0 BCAERN Cc1nocc1C(=O)NCC1CC(O)C1 ZINC000402491468 384868716 /nfs/dbraw/zinc/86/87/16/384868716.db2.gz BNJJQFXZPNLUOJ-UHFFFAOYSA-N 0 0 210.233 0.484 10 0 BCAERN CC(C)(C(=O)[O-])[N@@H+]1CCC[C@H](CO)C1 ZINC000107143894 384952438 /nfs/dbraw/zinc/95/24/38/384952438.db2.gz GOCXIDXZJNYHPH-QMMMGPOBSA-N 0 0 201.266 0.554 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)[C@@H]2CCSC2)C1 ZINC000309280999 384891327 /nfs/dbraw/zinc/89/13/27/384891327.db2.gz NFKGUCDIFMHVLL-KXUCPTDWSA-N 0 0 245.344 0.348 10 0 BCAERN CCO[C@]1(C(=O)N2CC[C@@H](F)C2)CCOC1 ZINC000644490677 384911349 /nfs/dbraw/zinc/91/13/49/384911349.db2.gz PRFMKOBSSPTZLN-MWLCHTKSSA-N 0 0 231.267 0.752 10 0 BCAERN C[C@H]1CSCCN1C(=O)[C@H]1C[NH2+]CCOC1 ZINC000643695685 384912535 /nfs/dbraw/zinc/91/25/35/384912535.db2.gz WSMVYNBTKXZIFD-UWVGGRQHSA-N 0 0 244.360 0.186 10 0 BCAERN CCOC(=O)Cc1c(N)cc(N)cc1O ZINC000575727225 384914024 /nfs/dbraw/zinc/91/40/24/384914024.db2.gz VNHUWEMIZYBFMF-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN CO[C@H](C)C(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000177795473 384917019 /nfs/dbraw/zinc/91/70/19/384917019.db2.gz RZBGMXOFPLWKTN-GHMZBOCLSA-N 0 0 237.303 0.909 10 0 BCAERN C[C@H](NC(=O)c1cnn(C)c1)[C@H]1CCCO1 ZINC000027872378 384917121 /nfs/dbraw/zinc/91/71/21/384917121.db2.gz PBCZSHZVGXMWQA-WCBMZHEXSA-N 0 0 223.276 0.717 10 0 BCAERN CS(=O)(=O)Cc1cccc(C(N)=S)c1 ZINC000057218814 384932837 /nfs/dbraw/zinc/93/28/37/384932837.db2.gz MNNJFPZRPYULDZ-UHFFFAOYSA-N 0 0 229.326 0.865 10 0 BCAERN CO[C@]1(C(=O)NC2CCSCC2)CCOC1 ZINC000336072472 384939171 /nfs/dbraw/zinc/93/91/71/384939171.db2.gz CCYATNYOTGUQMC-LLVKDONJSA-N 0 0 245.344 0.804 10 0 BCAERN O=c1cnc2cccc(Br)c2[nH]1 ZINC000085346275 384939331 /nfs/dbraw/zinc/93/93/31/384939331.db2.gz VDMHYBQHKYIROB-UHFFFAOYSA-N 0 0 225.045 0.229 10 0 BCAERN CCc1nnc(CN2CCOC[C@H]2CC)n1C ZINC000172013283 384940940 /nfs/dbraw/zinc/94/09/40/384940940.db2.gz ONEGZTBYCZWKFW-SNVBAGLBSA-N 0 0 238.335 0.988 10 0 BCAERN Cc1ccoc1CN1CCO[C@@H](CO)C1 ZINC000128405658 384945558 /nfs/dbraw/zinc/94/55/58/384945558.db2.gz WRTRSHXSBAYPAI-SNVBAGLBSA-N 0 0 211.261 0.781 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(Cc2ncnn2C)C1 ZINC000401591340 384965925 /nfs/dbraw/zinc/96/59/25/384965925.db2.gz RIFYBVMYHAHRRJ-RKDXNWHRSA-N 0 0 210.281 0.018 10 0 BCAERN COC(=O)[C@@]1(C)CCCN1C(=O)c1cc[nH]n1 ZINC000187672107 384972624 /nfs/dbraw/zinc/97/26/24/384972624.db2.gz UGKJJNPBYVZIPZ-LLVKDONJSA-N 0 0 237.259 0.577 10 0 BCAERN CC(=O)Nc1ccccc1O[C@H](C)C(N)=O ZINC000058052063 384983805 /nfs/dbraw/zinc/98/38/05/384983805.db2.gz FTHYVVLRKVRULZ-SSDOTTSWSA-N 0 0 222.244 0.898 10 0 BCAERN CCC[C@@H]([NH3+])C(=O)N[C@@H](CCC)c1nnn[n-]1 ZINC000236985308 384996780 /nfs/dbraw/zinc/99/67/80/384996780.db2.gz HXEMGKOUIGWWLG-SFYZADRCSA-N 0 0 240.311 0.285 10 0 BCAERN C[C@H](NC(=O)Cc1cc[nH]n1)[C@H]1CCCO1 ZINC000121062304 385008363 /nfs/dbraw/zinc/00/83/63/385008363.db2.gz MYHBWCPANVRBOM-WCBMZHEXSA-N 0 0 223.276 0.636 10 0 BCAERN COC[C@@H](O)CCNc1cc(C)c(C)nn1 ZINC000302817490 385010919 /nfs/dbraw/zinc/01/09/19/385010919.db2.gz MKUNMAHKKMQCLO-JTQLQIEISA-N 0 0 225.292 0.903 10 0 BCAERN COC(=O)[C@@H](O)CNc1ncncc1Cl ZINC000302755722 385018417 /nfs/dbraw/zinc/01/84/17/385018417.db2.gz INXNFYSGBNOQSI-LURJTMIESA-N 0 0 231.639 0.076 10 0 BCAERN OC[C@@H]1CN(c2cncc(Cl)n2)CCO1 ZINC000086831486 385050821 /nfs/dbraw/zinc/05/08/21/385050821.db2.gz KFPHFOUXJWJPIP-ZETCQYMHSA-N 0 0 229.667 0.328 10 0 BCAERN COCC[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C ZINC000300910056 385050771 /nfs/dbraw/zinc/05/07/71/385050771.db2.gz RWPBMWKFSHAMTI-HBNTYKKESA-N 0 0 229.320 0.936 10 0 BCAERN COCC[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000300910055 385052473 /nfs/dbraw/zinc/05/24/73/385052473.db2.gz RWPBMWKFSHAMTI-GMTAPVOTSA-N 0 0 229.320 0.936 10 0 BCAERN CN[C@@H](C(N)=O)c1cc(F)c(F)c(F)c1 ZINC000062712557 385069988 /nfs/dbraw/zinc/06/99/88/385069988.db2.gz GCVMROOPCZMSCF-MRVPVSSYSA-N 0 0 218.178 0.850 10 0 BCAERN O=C1CNCCN1Cc1cccc(O)c1 ZINC000087182712 385081867 /nfs/dbraw/zinc/08/18/67/385081867.db2.gz BQRIHMRCLMWGAJ-UHFFFAOYSA-N 0 0 206.245 0.324 10 0 BCAERN COC(=O)N[C@@H](C(=O)Nc1cn[nH]c1)C(C)C ZINC000108258138 385023649 /nfs/dbraw/zinc/02/36/49/385023649.db2.gz LKZSNPGHVLYKJI-MRVPVSSYSA-N 0 0 240.263 0.729 10 0 BCAERN Nc1nocc1I ZINC000086517760 385024273 /nfs/dbraw/zinc/02/42/73/385024273.db2.gz ZPXNOPGTSBXVDP-UHFFFAOYSA-N 0 0 209.974 0.861 10 0 BCAERN CCOc1ccnc(SCCO)n1 ZINC000058825620 385028978 /nfs/dbraw/zinc/02/89/78/385028978.db2.gz SKDPPYNHLNYXJE-UHFFFAOYSA-N 0 0 200.263 0.960 10 0 BCAERN O=C([O-])[C@@H]1CCC[N@@H+](C2CCS(=O)CC2)C1 ZINC000058825701 385029333 /nfs/dbraw/zinc/02/93/33/385029333.db2.gz ZYGXJXOJMVHKTP-PWGATLRDSA-N 0 0 245.344 0.694 10 0 BCAERN Cc1nsc(SC[C@H](O)CO)n1 ZINC000086659916 385038045 /nfs/dbraw/zinc/03/80/45/385038045.db2.gz CIHDBUAWRIBLBG-RXMQYKEDSA-N 0 0 206.292 0.292 10 0 BCAERN Cn1nnnc1[C@H]1CCCN(C(=O)C2CC2)C1 ZINC000257175536 385121270 /nfs/dbraw/zinc/12/12/70/385121270.db2.gz BDGDAPCBBXCXNL-VIFPVBQESA-N 0 0 235.291 0.326 10 0 BCAERN CCO[C@]1(C(=O)N[C@@H](C)COC)CCOC1 ZINC000401645577 385131357 /nfs/dbraw/zinc/13/13/57/385131357.db2.gz MQSIPIAQMRBZGI-GXSJLCMTSA-N 0 0 231.292 0.333 10 0 BCAERN CCO[C@@]1(C(=O)N[C@@H](C)COC)CCOC1 ZINC000401645581 385132404 /nfs/dbraw/zinc/13/24/04/385132404.db2.gz MQSIPIAQMRBZGI-ONGXEEELSA-N 0 0 231.292 0.333 10 0 BCAERN Nc1c(Cl)ncnc1N1CC[C@@H](O)C1 ZINC000062364633 385138342 /nfs/dbraw/zinc/13/83/42/385138342.db2.gz NVWOXFXDEDSEMG-RXMQYKEDSA-N 0 0 214.656 0.283 10 0 BCAERN CCO[C@@]1(C(=O)NC[C@@H](O)C2CC2)CCOC1 ZINC000401633892 385088005 /nfs/dbraw/zinc/08/80/05/385088005.db2.gz CUWYKXOHKSBLGG-PWSUYJOCSA-N 0 0 243.303 0.069 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2cc(C)no2)C1 ZINC000310488890 385089330 /nfs/dbraw/zinc/08/93/30/385089330.db2.gz GRVOGQIDLDYQAP-IUCAKERBSA-N 0 0 240.259 0.205 10 0 BCAERN CCO[C@@]1(C(=O)N(C)C[C@H](C)O)CCOC1 ZINC000401635385 385089549 /nfs/dbraw/zinc/08/95/49/385089549.db2.gz GXWMEQIKHPSKEF-ONGXEEELSA-N 0 0 231.292 0.021 10 0 BCAERN Cc1[nH]ccc1C(=O)N[C@@H]1CCc2ncnn2C1 ZINC000176475265 385097600 /nfs/dbraw/zinc/09/76/00/385097600.db2.gz LJIYEOKAGCZBKT-SECBINFHSA-N 0 0 245.286 0.659 10 0 BCAERN CCO[C@@]1(C(=O)N(CC)CCO)CCOC1 ZINC000401631320 385098030 /nfs/dbraw/zinc/09/80/30/385098030.db2.gz FAJOZAUPOQGJJS-NSHDSACASA-N 0 0 231.292 0.023 10 0 BCAERN Cc1nc(N)nc(N[C@H]2CCO[C@H]2C)n1 ZINC000308785189 385101681 /nfs/dbraw/zinc/10/16/81/385101681.db2.gz ATCXLKVTKRAJFC-FSPLSTOPSA-N 0 0 209.253 0.352 10 0 BCAERN Cc1nc(N)nc(N[C@@H]2CCO[C@H]2C)n1 ZINC000308785188 385102160 /nfs/dbraw/zinc/10/21/60/385102160.db2.gz ATCXLKVTKRAJFC-CAHLUQPWSA-N 0 0 209.253 0.352 10 0 BCAERN C[C@H](N[C@@H](CO)c1ccccc1)c1nnnn1C ZINC000189823868 385188428 /nfs/dbraw/zinc/18/84/28/385188428.db2.gz JYDBZNIEYWJZNP-ONGXEEELSA-N 0 0 247.302 0.594 10 0 BCAERN C[C@H]1COCCN1C(=O)NC1CCOCC1 ZINC000062509779 385191442 /nfs/dbraw/zinc/19/14/42/385191442.db2.gz FBDFAKDFFKKMBY-VIFPVBQESA-N 0 0 228.292 0.596 10 0 BCAERN CCO[C@]1(C(=O)NCC[C@H](C)O)CCOC1 ZINC000401656899 385147781 /nfs/dbraw/zinc/14/77/81/385147781.db2.gz SNBOCAWXWBJNFI-GXSJLCMTSA-N 0 0 231.292 0.069 10 0 BCAERN Cc1cncc(CN2CCOC[C@@H]2C(N)=O)c1 ZINC000189985535 385202455 /nfs/dbraw/zinc/20/24/55/385202455.db2.gz OPFOXHTVLLWWEB-LLVKDONJSA-N 0 0 235.287 0.076 10 0 BCAERN Nc1snnc1CN1CCSCC1 ZINC000050791845 385214240 /nfs/dbraw/zinc/21/42/40/385214240.db2.gz RFXVTAUSYKUUKV-UHFFFAOYSA-N 0 0 216.335 0.669 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(Cc2cnns2)C1 ZINC000308882717 385236625 /nfs/dbraw/zinc/23/66/25/385236625.db2.gz DNVRCANHSUWJFQ-YUMQZZPRSA-N 0 0 229.305 0.120 10 0 BCAERN CCOC[C@@H](O)CN1CCOC[C@@H]1C ZINC000068950269 385236930 /nfs/dbraw/zinc/23/69/30/385236930.db2.gz MBAZDTXBMLFSEB-UWVGGRQHSA-N 0 0 203.282 0.105 10 0 BCAERN CCO[C@]1(C(=O)N(C)CC)CCOC1 ZINC000401694634 385238312 /nfs/dbraw/zinc/23/83/12/385238312.db2.gz UANMOVDUSFTAEI-SNVBAGLBSA-N 0 0 201.266 0.660 10 0 BCAERN COC(=O)c1coc(CSC[C@@H](O)CO)c1 ZINC000177436852 385242397 /nfs/dbraw/zinc/24/23/97/385242397.db2.gz BPOLBXVEBDFPIC-QMMMGPOBSA-N 0 0 246.284 0.653 10 0 BCAERN C[C@@H](O)CN(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000087924211 385255002 /nfs/dbraw/zinc/25/50/02/385255002.db2.gz WQLXZNMKDHGGRU-IWSPIJDZSA-N 0 0 201.266 0.393 10 0 BCAERN OC[C@H]1CN(Cc2nc3ccccc3o2)C[C@H]1O ZINC000316548934 385302842 /nfs/dbraw/zinc/30/28/42/385302842.db2.gz RLYUUWARYQNUCV-MWLCHTKSSA-N 0 0 248.282 0.613 10 0 BCAERN Cc1nnc(CN2CC[C@@H](CCO)C2)[nH]1 ZINC000308962504 385313973 /nfs/dbraw/zinc/31/39/73/385313973.db2.gz GVLNMUXYQRMOMI-VIFPVBQESA-N 0 0 210.281 0.317 10 0 BCAERN Cc1nnc(NC[C@@H]2CN(C)CCO2)o1 ZINC000308965539 385316848 /nfs/dbraw/zinc/31/68/48/385316848.db2.gz VHCWPHSDDAIBLK-MRVPVSSYSA-N 0 0 212.253 0.121 10 0 BCAERN CCOc1cc(C(N)=O)c([N+](=O)[O-])cc1C#N ZINC000575647332 385262198 /nfs/dbraw/zinc/26/21/98/385262198.db2.gz GXVJUUWCBVZZJK-UHFFFAOYSA-N 0 0 235.199 0.964 10 0 BCAERN CSCC(=O)N[C@@H]1CCCn2ncnc21 ZINC000177601043 385265817 /nfs/dbraw/zinc/26/58/17/385265817.db2.gz JRCTUIMWBHWXQF-SSDOTTSWSA-N 0 0 226.305 0.592 10 0 BCAERN O=C(NC[C@@H]1CCCCC(=O)N1)C1CCC1 ZINC000257179180 385270943 /nfs/dbraw/zinc/27/09/43/385270943.db2.gz IAUKCMYSWJTCCU-JTQLQIEISA-N 0 0 224.304 0.962 10 0 BCAERN Cn1ncnc1CN1CCO[C@H]2CCCC[C@@H]21 ZINC000157799674 385286167 /nfs/dbraw/zinc/28/61/67/385286167.db2.gz SHMDGKPATHUCGC-QWRGUYRKSA-N 0 0 236.319 0.959 10 0 BCAERN [NH3+][C@@H]1CCN(Cc2cc(C(=O)[O-])co2)C1 ZINC000051330742 385289140 /nfs/dbraw/zinc/28/91/40/385289140.db2.gz IAHDJKZQGBCJGD-MRVPVSSYSA-N 0 0 210.233 0.511 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)NC(C)C)C1 ZINC000308921818 385293816 /nfs/dbraw/zinc/29/38/16/385293816.db2.gz PBEJOXWAIGYSPP-IUCAKERBSA-N 0 0 216.281 0.186 10 0 BCAERN NCC(F)(F)CNc1ncnc2nc[nH]c21 ZINC000164934658 385332672 /nfs/dbraw/zinc/33/26/72/385332672.db2.gz JBMXPPMGWSILCO-UHFFFAOYSA-N 0 0 228.206 0.359 10 0 BCAERN Cc1cc(NCC(F)(F)CN)ncn1 ZINC000164927520 385333316 /nfs/dbraw/zinc/33/33/16/385333316.db2.gz APLFHNHPICQBIJ-UHFFFAOYSA-N 0 0 202.208 0.791 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@@H]2CCNC2=O)cn1 ZINC000178197957 385343361 /nfs/dbraw/zinc/34/33/61/385343361.db2.gz NQLGIABTQPDEPD-WDEREUQCSA-N 0 0 234.303 0.446 10 0 BCAERN O=C(/C=C/c1cccnc1)N1CCO[C@@H](CO)C1 ZINC000168385308 385366141 /nfs/dbraw/zinc/36/61/41/385366141.db2.gz RMPJPGMLWHPSAF-AAOUONPWSA-N 0 0 248.282 0.315 10 0 BCAERN C[C@H](O)CN1CCO[C@H](c2nccs2)C1 ZINC000192981076 385379070 /nfs/dbraw/zinc/37/90/70/385379070.db2.gz MVGJLZHJAKDKGN-IUCAKERBSA-N 0 0 228.317 0.897 10 0 BCAERN O=C(C=C1CCC1)N[C@@H]1CCc2ncnn2C1 ZINC000154462452 385327320 /nfs/dbraw/zinc/32/73/20/385327320.db2.gz USBXMZLPZUUDIV-SNVBAGLBSA-N 0 0 232.287 0.819 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H]1CCc2n[nH]nc2C1 ZINC000170240139 385425057 /nfs/dbraw/zinc/42/50/57/385425057.db2.gz YEVUCELZKWBZRJ-SFYZADRCSA-N 0 0 222.292 0.824 10 0 BCAERN CC1CCC(C)(NS(N)(=O)=O)CC1 ZINC000155426661 385391801 /nfs/dbraw/zinc/39/18/01/385391801.db2.gz JGBHSTZVCHRSRQ-UHFFFAOYSA-N 0 0 206.311 0.748 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1cccn1C ZINC000281721146 385445004 /nfs/dbraw/zinc/44/50/04/385445004.db2.gz GMUPOGKVBNXNIE-IUCAKERBSA-N 0 0 235.287 0.422 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1cccn1C ZINC000281721144 385445179 /nfs/dbraw/zinc/44/51/79/385445179.db2.gz GMUPOGKVBNXNIE-DTWKUNHWSA-N 0 0 235.287 0.422 10 0 BCAERN CC[C@H](O)C[NH+]1CCN(Cc2c[nH]cn2)CC1 ZINC000179560206 385474740 /nfs/dbraw/zinc/47/47/40/385474740.db2.gz IREUJKZPULMREE-LBPRGKRZSA-N 0 0 238.335 0.298 10 0 BCAERN [NH3+]C[C@H]1CC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000257638184 385481897 /nfs/dbraw/zinc/48/18/97/385481897.db2.gz AKCLGTXNEITKCR-NTSWFWBYSA-N 0 0 210.199 0.792 10 0 BCAERN O=C1OCC[C@H]1N[C@H](CO)c1ccccc1 ZINC000182895171 385486300 /nfs/dbraw/zinc/48/63/00/385486300.db2.gz QMJOLUPPLYJSKF-GHMZBOCLSA-N 0 0 221.256 0.625 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C1CC=CC1 ZINC000282169772 385511335 /nfs/dbraw/zinc/51/13/35/385511335.db2.gz QSRVPVNQVFDPMQ-WPRPVWTQSA-N 0 0 222.288 0.736 10 0 BCAERN O=C(NN1CCC(=O)NC1=S)c1ccccc1 ZINC000196724155 385515444 /nfs/dbraw/zinc/51/54/44/385515444.db2.gz ZEPJWQVVBQLXMH-UHFFFAOYSA-N 0 0 249.295 0.438 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CC[C@@H](C)O1)C(N)=O ZINC000309298660 385516171 /nfs/dbraw/zinc/51/61/71/385516171.db2.gz LLQWQQFDGHQFJH-VGMNWLOBSA-N 0 0 228.292 0.324 10 0 BCAERN CC(C)(C)C[C@@H](O)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000172308824 385527692 /nfs/dbraw/zinc/52/76/92/385527692.db2.gz JPYMQMYQKLSHGD-DTWKUNHWSA-N 0 0 242.319 0.036 10 0 BCAERN Cc1cnccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000282259166 385549634 /nfs/dbraw/zinc/54/96/34/385549634.db2.gz WPBPUBBZTADSDQ-KOLCDFICSA-N 0 0 247.298 0.787 10 0 BCAERN CC(C)(C)C(=O)N[C@@H]1CCCN(C(N)=O)C1 ZINC000108151466 385605702 /nfs/dbraw/zinc/60/57/02/385605702.db2.gz OCXLDHRCLCZPHJ-MRVPVSSYSA-N 0 0 227.308 0.692 10 0 BCAERN O=S1(=O)C[C@@H](c2ccc(F)cc2)CN1 ZINC000204713496 385640759 /nfs/dbraw/zinc/64/07/59/385640759.db2.gz QDVHYYIPQMKWNX-QMMMGPOBSA-N 0 0 215.249 0.842 10 0 BCAERN Nc1cnc2[nH]c3ccccc3n2c1=O ZINC000253575656 385683475 /nfs/dbraw/zinc/68/34/75/385683475.db2.gz UWNROAOVDZSETI-UHFFFAOYSA-N 0 0 200.201 0.758 10 0 BCAERN CS(=O)(=O)c1cc(Cl)nc2nccn21 ZINC000253572257 385683861 /nfs/dbraw/zinc/68/38/61/385683861.db2.gz PYYODZFTQLUYOJ-UHFFFAOYSA-N 0 0 231.664 0.786 10 0 BCAERN C[C@@H]1C[C@H]1Nc1ncc(N)cc1C(N)=O ZINC000052273396 385716220 /nfs/dbraw/zinc/71/62/20/385716220.db2.gz LFJGJOSYDRMKKO-SVGQVSJJSA-N 0 0 206.249 0.583 10 0 BCAERN Nc1nc([C@@H]2CCCS2(=O)=O)cs1 ZINC000258793001 385778933 /nfs/dbraw/zinc/77/89/33/385778933.db2.gz GTCXXTJKGSYSJH-LURJTMIESA-N 0 0 218.303 0.975 10 0 BCAERN C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000006030497 385726867 /nfs/dbraw/zinc/72/68/67/385726867.db2.gz CNXWPOWVDIUTPS-SCZZXKLOSA-N 0 0 218.256 0.232 10 0 BCAERN C[C@@H](NC(=S)NN)[C@@H]1CCCOC1 ZINC000306999658 385814837 /nfs/dbraw/zinc/81/48/37/385814837.db2.gz BLHOYPYXIHFTIT-RNFRBKRXSA-N 0 0 203.311 0.139 10 0 BCAERN NNC(=S)NC[C@@H]1CCCC1(F)F ZINC000307016404 385835963 /nfs/dbraw/zinc/83/59/63/385835963.db2.gz OTKPVBCFVYUIIO-YFKPBYRVSA-N 0 0 209.265 0.760 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC(C)(C)O)O1 ZINC000087924180 385840804 /nfs/dbraw/zinc/84/08/04/385840804.db2.gz UWAVYOQJTONLPL-SFYZADRCSA-N 0 0 201.266 0.441 10 0 BCAERN CC[C@@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC1=O ZINC000095910273 385889111 /nfs/dbraw/zinc/88/91/11/385889111.db2.gz XIQXUFYJMBDYSU-VGMNWLOBSA-N 0 0 212.293 0.672 10 0 biogenic,in-vitro BCAERN Cn1nnc(Br)c1[C@@H]1COCC1=O ZINC000575531169 385868804 /nfs/dbraw/zinc/86/88/04/385868804.db2.gz MWAMYHPEBQRMGJ-SCSAIBSYSA-N 0 0 246.064 0.261 10 0 BCAERN O=C([N-]CC12CC(C1)C[NH2+]2)C(F)(F)F ZINC000575538603 385932374 /nfs/dbraw/zinc/93/23/74/385932374.db2.gz SIAIIYDAYNDEPW-UHFFFAOYSA-N 0 0 208.183 0.417 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CC2(C)C)C[C@H]1C(N)=O ZINC000345054046 385964086 /nfs/dbraw/zinc/96/40/86/385964086.db2.gz MAKXIGOVGQVNHG-HLTSFMKQSA-N 0 0 224.304 0.612 10 0 BCAERN O=C(NCc1cc[nH]n1)[C@@H]1CC(F)(F)CN1 ZINC000335065967 386003824 /nfs/dbraw/zinc/00/38/24/386003824.db2.gz OJCGPIGWQJYHMX-ZETCQYMHSA-N 0 0 230.218 0.023 10 0 BCAERN CCCN(CC(C)C)C(=O)[C@H]1COCCN1 ZINC000309306304 386004755 /nfs/dbraw/zinc/00/47/55/386004755.db2.gz ZKCMSVQVVDAEIC-LLVKDONJSA-N 0 0 228.336 0.869 10 0 BCAERN Cc1c(Cl)cncc1S(N)(=O)=O ZINC000575558922 386006447 /nfs/dbraw/zinc/00/64/47/386006447.db2.gz LAJQXHFTLRNXSC-UHFFFAOYSA-N 0 0 206.654 0.691 10 0 BCAERN C[C@@H]([NH2+]Cc1n[nH]c(=O)[n-]1)[C@@H]1CCCO1 ZINC000336751636 386010883 /nfs/dbraw/zinc/01/08/83/386010883.db2.gz GNZJHOWDOGRKNG-RQJHMYQMSA-N 0 0 212.253 0.167 10 0 BCAERN C[C@@H]1CSC[C@H]1N1CN[C@@H](C)C1=O ZINC000306849000 386023389 /nfs/dbraw/zinc/02/33/89/386023389.db2.gz MIVKJCYAJMEAGP-GJMOJQLCSA-N 0 0 200.307 0.516 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2CS[C@@H](C)C2)CCOC1 ZINC000401814006 386037826 /nfs/dbraw/zinc/03/78/26/386037826.db2.gz VTOCPUVXUFUGMN-IQJOONFLSA-N 0 0 245.344 0.802 10 0 BCAERN CS(C)(=O)=NC(=O)c1cc(N)on1 ZINC000307349624 386108325 /nfs/dbraw/zinc/10/83/25/386108325.db2.gz SNCKPQUOJXWQCI-UHFFFAOYSA-N 0 0 203.223 0.125 10 0 BCAERN CC(=O)N1CCCOC[C@@H]1c1conn1 ZINC000616648452 386167727 /nfs/dbraw/zinc/16/77/27/386167727.db2.gz NNNBVBOGSWSFSM-SECBINFHSA-N 0 0 211.221 0.380 10 0 BCAERN NNCCn1cc(Br)cn1 ZINC000575576098 386182111 /nfs/dbraw/zinc/18/21/11/386182111.db2.gz PRQXHTIJEZMZAJ-UHFFFAOYSA-N 0 0 205.059 0.109 10 0 BCAERN OC[C@@H]1CN(CCOC2CCC2)CCO1 ZINC000347058751 386210291 /nfs/dbraw/zinc/21/02/91/386210291.db2.gz QNEKTXBLQFJYAV-NSHDSACASA-N 0 0 215.293 0.249 10 0 BCAERN Cn1cncc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000236077247 386222594 /nfs/dbraw/zinc/22/25/94/386222594.db2.gz RTNWYMZHWRTNHP-PSASIEDQSA-N 0 0 223.276 0.311 10 0 BCAERN CO[C@@H]1CN(C(=O)N2CCC(C)CC2)C[C@H]1O ZINC000335363122 386225321 /nfs/dbraw/zinc/22/53/21/386225321.db2.gz LSRIYZOGYNPQGF-GHMZBOCLSA-N 0 0 242.319 0.530 10 0 BCAERN O=C1NCCC[C@H]1Nc1ncnc2[nH]ccc21 ZINC000339137248 386258755 /nfs/dbraw/zinc/25/87/55/386258755.db2.gz BFUJZDJXLFTPHV-MRVPVSSYSA-N 0 0 231.259 0.648 10 0 BCAERN C[C@@H](NC[C@@H](O)C(C)(C)C)c1ncn(C)n1 ZINC000336730861 386289950 /nfs/dbraw/zinc/28/99/50/386289950.db2.gz DYVDDUZRNADHRR-RKDXNWHRSA-N 0 0 226.324 0.873 10 0 BCAERN CSCCCCCNC(=O)[C@H]1CNC(=O)C1 ZINC000188216308 386293067 /nfs/dbraw/zinc/29/30/67/386293067.db2.gz KWFJJJYNQFHMQP-SECBINFHSA-N 0 0 244.360 0.772 10 0 BCAERN COC(=O)c1ccc(CSC[C@H](O)CO)o1 ZINC000086660164 386270344 /nfs/dbraw/zinc/27/03/44/386270344.db2.gz PJQTWQNADSZFPJ-SSDOTTSWSA-N 0 0 246.284 0.653 10 0 BCAERN CCN(CCCO)Cc1nnnn1C(C)C ZINC000336682485 386340874 /nfs/dbraw/zinc/34/08/74/386340874.db2.gz RVGQYCWLOXQQPR-UHFFFAOYSA-N 0 0 227.312 0.458 10 0 BCAERN COC[C@@](C)([NH2+]Cc1cnn(C)c1C)C(=O)[O-] ZINC000417592788 386420139 /nfs/dbraw/zinc/42/01/39/386420139.db2.gz UHODCHPJCFHCKK-LLVKDONJSA-N 0 0 241.291 0.308 10 0 BCAERN Cn1nccc1C(=O)N[C@@H]1CCCC[C@H]1CO ZINC000227180989 386467335 /nfs/dbraw/zinc/46/73/35/386467335.db2.gz NJIFHOBXHXQHLE-VHSXEESVSA-N 0 0 237.303 0.701 10 0 BCAERN CC(C)[N@@H+]1C[C@@H](C)[C@@H](NC(=O)C(C)(C)O)C1 ZINC000191842274 386478509 /nfs/dbraw/zinc/47/85/09/386478509.db2.gz FDVJPLIEWWQZJD-ZJUUUORDSA-N 0 0 228.336 0.602 10 0 BCAERN Nc1ncc2c(Br)n[nH]c2n1 ZINC000299890454 386497942 /nfs/dbraw/zinc/49/79/42/386497942.db2.gz ZXXVYNDYCSSYAZ-UHFFFAOYSA-N 0 0 214.026 0.698 10 0 BCAERN CC(C)(C)OC(=O)NC[C@]1(O)CC[S@@](=O)C1 ZINC000238857190 386536377 /nfs/dbraw/zinc/53/63/77/386536377.db2.gz YGTOAKBGUICAFE-QLJPJBMISA-N 0 0 249.332 0.395 10 0 BCAERN c1cn(CCNc2ncnc3nc[nH]c32)nn1 ZINC000136316077 386572835 /nfs/dbraw/zinc/57/28/35/386572835.db2.gz OIULEVJAEJFCNF-UHFFFAOYSA-N 0 0 230.235 0.057 10 0 BCAERN Cn1ncc2c1ncnc2N[C@H]1CCC[C@H]1O ZINC000265594255 386661408 /nfs/dbraw/zinc/66/14/08/386661408.db2.gz QGZXVVMEZUPWFC-DTWKUNHWSA-N 0 0 233.275 0.689 10 0 BCAERN C[C@@H]1CSC[C@H]1N1C(=O)CN[C@@H]1C ZINC000307506304 386698765 /nfs/dbraw/zinc/69/87/65/386698765.db2.gz QOUHEQXCSVSMMP-GJMOJQLCSA-N 0 0 200.307 0.516 10 0 BCAERN Nc1ccnc(I)n1 ZINC000143038504 386714999 /nfs/dbraw/zinc/71/49/99/386714999.db2.gz MKXFVYLKTGXZES-UHFFFAOYSA-N 0 0 221.001 0.663 10 0 BCAERN C[C@@H](Cn1cncn1)Nc1ncns1 ZINC000302701934 386717462 /nfs/dbraw/zinc/71/74/62/386717462.db2.gz XMVDBHXGIDDKRX-LURJTMIESA-N 0 0 210.266 0.630 10 0 BCAERN O=C(c1ccncc1)N1CC[C@@H](n2ccnn2)C1 ZINC000585321184 386755932 /nfs/dbraw/zinc/75/59/32/386755932.db2.gz JVLXUALPLUMHGU-LLVKDONJSA-N 0 0 243.270 0.760 10 0 BCAERN Cc1noc(CCCSC[C@@H](O)CO)n1 ZINC000357475998 386785795 /nfs/dbraw/zinc/78/57/95/386785795.db2.gz OPXCMGNSHBAVIJ-QMMMGPOBSA-N 0 0 232.305 0.397 10 0 BCAERN Cc1noc(CCCSC[C@H](O)CO)n1 ZINC000357475992 386789133 /nfs/dbraw/zinc/78/91/33/386789133.db2.gz OPXCMGNSHBAVIJ-MRVPVSSYSA-N 0 0 232.305 0.397 10 0 BCAERN Cn1cc(Br)c(C2N=NC(=O)O2)n1 ZINC000575451607 386802018 /nfs/dbraw/zinc/80/20/18/386802018.db2.gz TYTKSCCSWXWQTK-UHFFFAOYSA-N 0 0 245.036 0.938 10 0 BCAERN CC(=O)NCCCN(C)c1ncnc2n[nH]cc21 ZINC000301292873 386830745 /nfs/dbraw/zinc/83/07/45/386830745.db2.gz QEDWKLPHRYHZKX-UHFFFAOYSA-N 0 0 248.290 0.315 10 0 BCAERN CC[C@@H](NC(=O)c1ncccc1Cl)C(N)=O ZINC000358030088 386880468 /nfs/dbraw/zinc/88/04/68/386880468.db2.gz ZQMNEAPDTJJUND-SSDOTTSWSA-N 0 0 241.678 0.729 10 0 BCAERN CN(C[C@H](O)C1CC1)c1nccn(C2CC2)c1=O ZINC000302080227 386902014 /nfs/dbraw/zinc/90/20/14/386902014.db2.gz ZWIWLXAMSVAKET-NSHDSACASA-N 0 0 249.314 0.785 10 0 BCAERN CC[C@H](NC(=O)c1cc(F)ccc1O)C(N)=O ZINC000292743465 386958099 /nfs/dbraw/zinc/95/80/99/386958099.db2.gz HCCSHONHDXWULC-QMMMGPOBSA-N 0 0 240.234 0.525 10 0 BCAERN CCOCC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398822847 387001395 /nfs/dbraw/zinc/00/13/95/387001395.db2.gz ZWMRFJTZRKZTSJ-DCAQKATOSA-N 0 0 227.304 0.642 10 0 BCAERN O=C([C@H]1CCCO1)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398687585 386948341 /nfs/dbraw/zinc/94/83/41/386948341.db2.gz BJKVPBXUUDUANP-IRCOFANPSA-N 0 0 239.315 0.785 10 0 BCAERN NC(=S)[C@H]1CCN(c2nncs2)C1 ZINC000575456867 387030329 /nfs/dbraw/zinc/03/03/29/387030329.db2.gz UPBDBOIPAJOQKH-YFKPBYRVSA-N 0 0 214.319 0.651 10 0 BCAERN Cc1cnn(CCNC(=O)c2cc(C)no2)c1 ZINC000117814120 387030575 /nfs/dbraw/zinc/03/05/75/387030575.db2.gz KJACORITVRZDHX-UHFFFAOYSA-N 0 0 234.259 0.918 10 0 BCAERN O[C@@H](c1ccsn1)[C@@H]1COCCN1 ZINC000575462349 387033702 /nfs/dbraw/zinc/03/37/02/387033702.db2.gz FBJCUKIRKFQJPS-YUMQZZPRSA-N 0 0 200.263 0.165 10 0 BCAERN O=C(Nc1cnsc1)[C@@H]1CSCN1 ZINC000575459022 387033937 /nfs/dbraw/zinc/03/39/37/387033937.db2.gz RBUHUEHJQLIHFZ-LURJTMIESA-N 0 0 215.303 0.744 10 0 BCAERN Cc1c(Br)cn(N)c1C(N)=O ZINC000575432161 387056913 /nfs/dbraw/zinc/05/69/13/387056913.db2.gz KFHFDGXGKPPZSR-UHFFFAOYSA-N 0 0 218.054 0.372 10 0 BCAERN CC[C@H]1CN(C(=O)N(C)C)CCN1CCOC ZINC000117308346 387014413 /nfs/dbraw/zinc/01/44/13/387014413.db2.gz XYZJGCZYFXFSER-NSHDSACASA-N 0 0 243.351 0.711 10 0 BCAERN O=C(N[C@H]1CCCCNC1=O)N1CC[C@@H](F)C1 ZINC000334942223 387018127 /nfs/dbraw/zinc/01/81/27/387018127.db2.gz BBDKMIFURDNVFZ-BDAKNGLRSA-N 0 0 243.282 0.409 10 0 BCAERN CC1(C)CC([NH3+])(C(=O)[O-])CC(C)(C)N1O ZINC000100074336 387019620 /nfs/dbraw/zinc/01/96/20/387019620.db2.gz FCTFGDVLBOGMPH-UHFFFAOYSA-N 0 0 215.273 0.767 10 0 in-vitro BCAERN Cn1cc(C(=O)CN)nc1Br ZINC000575456294 387027505 /nfs/dbraw/zinc/02/75/05/387027505.db2.gz VIGGRFVRZIYDPC-UHFFFAOYSA-N 0 0 218.054 0.324 10 0 BCAERN N[C@]1(c2cscn2)CCS(=O)(=O)C1 ZINC000575466979 387073844 /nfs/dbraw/zinc/07/38/44/387073844.db2.gz CEJILTFHJQSCKF-SSDOTTSWSA-N 0 0 218.303 0.116 10 0 BCAERN C[C@@H](NC(N)=O)C(=O)N1CCC[C@@H](C)C1 ZINC000068195684 387099893 /nfs/dbraw/zinc/09/98/93/387099893.db2.gz PGKNBWPGOZDKJL-HTQZYQBOSA-N 0 0 213.281 0.302 10 0 BCAERN Cn1cc(C(N)=O)nc1Br ZINC000575470057 387110908 /nfs/dbraw/zinc/11/09/08/387110908.db2.gz UTCSCGDJFZCXIL-UHFFFAOYSA-N 0 0 204.027 0.282 10 0 BCAERN CSCCN1C[C@H](O)C[C@@H]1c1nc(C)no1 ZINC000370435898 387117186 /nfs/dbraw/zinc/11/71/86/387117186.db2.gz FFBXIHSUIOEZIS-RKDXNWHRSA-N 0 0 243.332 0.849 10 0 BCAERN COC[C@H](C)C(=O)N1CCO[C@@]2(CCOC2)C1 ZINC000186696630 387122546 /nfs/dbraw/zinc/12/25/46/387122546.db2.gz DSBMRBXECSOKHF-JQWIXIFHSA-N 0 0 243.303 0.287 10 0 BCAERN CC(C)NC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000186728358 387129173 /nfs/dbraw/zinc/12/91/73/387129173.db2.gz JLSQXRIWOVRQDC-UHFFFAOYSA-N 0 0 225.292 0.315 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H](N2CCCCC2)C1 ZINC000107214283 387154596 /nfs/dbraw/zinc/15/45/96/387154596.db2.gz JKQHMPFUDTULHQ-VHSXEESVSA-N 0 0 212.293 0.535 10 0 BCAERN C[C@@H]1CN[C@H](c2ccccc2F)C(=O)N1 ZINC000108319573 387155480 /nfs/dbraw/zinc/15/54/80/387155480.db2.gz DUVUSDJQLNNBBO-GMSGAONNSA-N 0 0 208.236 0.975 10 0 BCAERN CCOC(=O)[C@H](N)[C@@H](O)c1cccc(OC)n1 ZINC000233693596 387157211 /nfs/dbraw/zinc/15/72/11/387157211.db2.gz VLTGZMWSTQZUCQ-ZJUUUORDSA-N 0 0 240.259 0.014 10 0 BCAERN O[C@]1(Cc2nc(C3CC3)no2)CCOC1 ZINC000536952575 387164591 /nfs/dbraw/zinc/16/45/91/387164591.db2.gz CZMMISWCMSTTGG-JTQLQIEISA-N 0 0 210.233 0.641 10 0 BCAERN COC(=O)Cc1c(C)nc(N(C)C)[nH]c1=O ZINC000536952943 387165565 /nfs/dbraw/zinc/16/55/65/387165565.db2.gz FPFGHDFNFOHIIS-UHFFFAOYSA-N 0 0 225.248 0.272 10 0 BCAERN CC(C)c1noc(C[C@@]2(O)CCOC2)n1 ZINC000536952399 387165696 /nfs/dbraw/zinc/16/56/96/387165696.db2.gz BYOIQXKSTZPSCR-JTQLQIEISA-N 0 0 212.249 0.887 10 0 BCAERN Cn1ccc([C@H]2CNC(=O)C23CCC3)n1 ZINC000536952989 387166000 /nfs/dbraw/zinc/16/60/00/387166000.db2.gz GMBQCGUQYNKCMK-MRVPVSSYSA-N 0 0 205.261 0.804 10 0 BCAERN COC(=O)CN1CC[C@@H](C2CC2)CC1=O ZINC000536957126 387170358 /nfs/dbraw/zinc/17/03/58/387170358.db2.gz BMCUPRJYAIZBHV-SECBINFHSA-N 0 0 211.261 0.808 10 0 BCAERN C(c1nc(N2CCOCC2)n[nH]1)N1CCCC1 ZINC000536957967 387171257 /nfs/dbraw/zinc/17/12/57/387171257.db2.gz SISLIMZMZNZMRC-UHFFFAOYSA-N 0 0 237.307 0.237 10 0 BCAERN Cn1cc(Br)c(-c2n[nH]c(N)n2)n1 ZINC000575482637 387181231 /nfs/dbraw/zinc/18/12/31/387181231.db2.gz MBKCGOZEEJDEFO-UHFFFAOYSA-N 0 0 243.068 0.380 10 0 BCAERN O=C1N[C@H]2[NH2+]C=C[C@@H]2C=C1Br ZINC000575441042 387137775 /nfs/dbraw/zinc/13/77/75/387137775.db2.gz OUVYCOZMZXPJIK-INEUFUBQSA-N 0 0 215.050 0.454 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CSCN2)[C@H]1C ZINC000575590946 387204605 /nfs/dbraw/zinc/20/46/05/387204605.db2.gz UDKBAMXSLHEBMY-GJMOJQLCSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CSCN2)[C@H]1C ZINC000575590940 387212296 /nfs/dbraw/zinc/21/22/96/387212296.db2.gz UDKBAMXSLHEBMY-CSMHCCOUSA-N 0 0 200.307 0.516 10 0 BCAERN C[C@H]1COC[C@]12N[C@H](C(=O)[O-])CS2 ZINC000575484692 387253124 /nfs/dbraw/zinc/25/31/24/387253124.db2.gz VQBXHUSPIOGWCC-VMHSAVOQSA-N 0 0 203.263 0.139 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccccc2)C1 ZINC000284789405 387225469 /nfs/dbraw/zinc/22/54/69/387225469.db2.gz JNQKCXKVWNKXCG-NWDGAFQWSA-N 0 0 235.283 0.908 10 0 BCAERN OC1CN(c2nc(F)ncc2Cl)C1 ZINC000575594487 387229882 /nfs/dbraw/zinc/22/98/82/387229882.db2.gz CDDXRVPYMYKLMD-UHFFFAOYSA-N 0 0 203.604 0.450 10 0 BCAERN C[C@H]1CCC[C@@H]1C(=O)N1CCNC(=O)CC1 ZINC000230171704 387240805 /nfs/dbraw/zinc/24/08/05/387240805.db2.gz LFLSNJBMBWGNDL-UWVGGRQHSA-N 0 0 224.304 0.771 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)c2ccoc2)C1 ZINC000285018379 387248981 /nfs/dbraw/zinc/24/89/81/387248981.db2.gz ZZIVUQBIMSGBRA-VHSXEESVSA-N 0 0 225.244 0.501 10 0 BCAERN CC(C)(O)C(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000230102419 387251898 /nfs/dbraw/zinc/25/18/98/387251898.db2.gz FHWKKUYRSHRLGE-UWVGGRQHSA-N 0 0 227.304 0.927 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)NCC1CC1 ZINC000336423469 387252411 /nfs/dbraw/zinc/25/24/11/387252411.db2.gz KJEBXNWZONRHNB-CBAPKCEASA-N 0 0 225.292 0.363 10 0 BCAERN N=NC(N)NC[C@@H]1CCCSCC1 ZINC000575485188 387254738 /nfs/dbraw/zinc/25/47/38/387254738.db2.gz LFXBPNTXWRHELM-SSDOTTSWSA-N 0 0 202.327 0.507 10 0 BCAERN C[C@@H]1NCN(CC2SCCS2)C1=O ZINC000575487964 387256601 /nfs/dbraw/zinc/25/66/01/387256601.db2.gz VNAWOVQGFVAZMQ-LURJTMIESA-N 0 0 218.347 0.570 10 0 BCAERN CCN(CC)C(=O)CN1[C@H](C)COC[C@@H]1C ZINC000120951990 387285815 /nfs/dbraw/zinc/28/58/15/387285815.db2.gz SPIQKOUQCYETDB-PHIMTYICSA-N 0 0 228.336 0.964 10 0 BCAERN C[C@H](C(N)=S)C(=O)Nc1csnn1 ZINC000575494235 387288234 /nfs/dbraw/zinc/28/82/34/387288234.db2.gz WCCBPQSJCZJNAL-GSVOUGTGSA-N 0 0 216.291 0.399 10 0 BCAERN C[C@H]([NH2+][C@H]1CCC(=O)N[C@H]1C)c1cnccn1 ZINC000392917920 387302764 /nfs/dbraw/zinc/30/27/64/387302764.db2.gz ILBMAACOSJYOJU-GUBZILKMSA-N 0 0 234.303 0.794 10 0 BCAERN C/C=C\C[C@H](CO)NC(=O)[C@@H](C)COC ZINC000354234607 387349843 /nfs/dbraw/zinc/34/98/43/387349843.db2.gz INPWXHFBUXFFJH-YVDHIRPGSA-N 0 0 215.293 0.712 10 0 BCAERN O=C1CC(=O)[C@@H](c2ncc(Cl)s2)N1 ZINC000575516320 387428748 /nfs/dbraw/zinc/42/87/48/387428748.db2.gz ZTFWZINBZYHNLE-LURJTMIESA-N 0 0 216.649 0.927 10 0 BCAERN C[C@H](CNC(=O)C1(C)CC1)N1CCOCC1 ZINC000121911054 387437923 /nfs/dbraw/zinc/43/79/23/387437923.db2.gz WHWBMXKQIZJFAI-SNVBAGLBSA-N 0 0 226.320 0.623 10 0 BCAERN O=C1CNCN1[C@@H]1CCCSCC1 ZINC000575518693 387438900 /nfs/dbraw/zinc/43/89/00/387438900.db2.gz QKSVJYLLKXYDFQ-MRVPVSSYSA-N 0 0 200.307 0.661 10 0 BCAERN Cc1noc(CN(C)[C@H]2CCC[C@H]2O)n1 ZINC000352699134 387441737 /nfs/dbraw/zinc/44/17/37/387441737.db2.gz OTMIZGSQZLDMTB-DTWKUNHWSA-N 0 0 211.265 0.723 10 0 BCAERN CN1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1 ZINC000085436217 387454104 /nfs/dbraw/zinc/45/41/04/387454104.db2.gz BAWHFQVPRKRFFI-LLVKDONJSA-N 0 0 239.319 0.217 10 0 BCAERN CCOC(=O)Cc1cc(N)cc(OC)c1N ZINC000575725565 387458684 /nfs/dbraw/zinc/45/86/84/387458684.db2.gz GMOHXJBOAAQZBK-UHFFFAOYSA-N 0 0 224.260 0.965 10 0 BCAERN CC[S@](=O)N1C[C@@H](C)C(=O)[C@@H](C)C1 ZINC000575524127 387459423 /nfs/dbraw/zinc/45/94/23/387459423.db2.gz AQBJJQLZRFBVGB-DAROEXNTSA-N 0 0 203.307 0.827 10 0 BCAERN O=C(Cc1no[nH]c1=O)c1ccccc1 ZINC000584623521 387502974 /nfs/dbraw/zinc/50/29/74/387502974.db2.gz ZBXHQXRKKYRZEG-UHFFFAOYSA-N 0 0 204.185 0.788 10 0 BCAERN CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](O)[C@H]2O[C@H]21 ZINC000584658606 387505174 /nfs/dbraw/zinc/50/51/74/387505174.db2.gz JMXDQNMFEFKRND-LURQLKTLSA-N 0 0 229.276 0.802 10 0 BCAERN CO[C@@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000374677853 387480892 /nfs/dbraw/zinc/48/08/92/387480892.db2.gz KHPLZIHJJDLOKK-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CC1(O)CCC1 ZINC000124441448 387617252 /nfs/dbraw/zinc/61/72/52/387617252.db2.gz XXEPZNCDXZTHML-NXEZZACHSA-N 0 0 235.283 0.853 10 0 BCAERN Cn1nnc(Br)c1[C@H]1COCC1=O ZINC000575531162 387552679 /nfs/dbraw/zinc/55/26/79/387552679.db2.gz MWAMYHPEBQRMGJ-BYPYZUCNSA-N 0 0 246.064 0.261 10 0 BCAERN C[C@@H]1CC[C@@H](N2CNCC2=O)CS1 ZINC000575535063 387574779 /nfs/dbraw/zinc/57/47/79/387574779.db2.gz PVCCZRKBLHJOFO-HTQZYQBOSA-N 0 0 200.307 0.660 10 0 BCAERN O=C([O-])[C@@]1(F)C[NH2+]C[C@H]1C(F)(F)F ZINC000575535034 387575041 /nfs/dbraw/zinc/57/50/41/387575041.db2.gz OFKCRSRWHGJUCV-NQXXGFSBSA-N 0 0 201.119 0.561 10 0 BCAERN C[C@@H]1CC[C@@H](NS(N)(=O)=O)CS1 ZINC000575547647 387642182 /nfs/dbraw/zinc/64/21/82/387642182.db2.gz OQBHQBIBWYITPZ-PHDIDXHHSA-N 0 0 210.324 0.064 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(Cc2n[nH]cc2C)C1 ZINC000356331581 387646403 /nfs/dbraw/zinc/64/64/03/387646403.db2.gz FCJSSCIOXYLUTF-VHSXEESVSA-N 0 0 225.292 0.300 10 0 BCAERN O=C1CCC[C@@H]1[S@@](=O)[C@@H]1CCOC1 ZINC000575557960 387696215 /nfs/dbraw/zinc/69/62/15/387696215.db2.gz AORNPLRSOQFHII-CERSQZSQSA-N 0 0 202.275 0.646 10 0 BCAERN COc1cccc(NS(=O)(=O)N(C)C)n1 ZINC000521462307 387756451 /nfs/dbraw/zinc/75/64/51/387756451.db2.gz FJFVNKOVYWLWGM-UHFFFAOYSA-N 0 0 231.277 0.309 10 0 BCAERN CC[C@H]1[NH2+]CC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000575561494 387698634 /nfs/dbraw/zinc/69/86/34/387698634.db2.gz ZNTKXZSLXBLGOI-RITPCOANSA-N 0 0 210.199 0.805 10 0 BCAERN COc1cc([C@@]2([NH3+])CCOC2)sn1 ZINC000575557442 387699303 /nfs/dbraw/zinc/69/93/03/387699303.db2.gz UMNOEFCFCTUPQP-MRVPVSSYSA-N 0 0 200.263 0.726 10 0 BCAERN Cc1csc([C@H]2C[C@H]2S(N)(=O)=O)n1 ZINC000575562087 387701122 /nfs/dbraw/zinc/70/11/22/387701122.db2.gz RWUAGKFHXKQMHR-NTSWFWBYSA-N 0 0 218.303 0.596 10 0 BCAERN CN(O)S(=O)(=O)C1CCC(=O)CC1 ZINC000575564029 387707117 /nfs/dbraw/zinc/70/71/17/387707117.db2.gz AHFUNHPNRAFRJG-UHFFFAOYSA-N 0 0 207.251 0.149 10 0 BCAERN O=C(c1cncc(O)c1)N1CC[C@@H](CCO)C1 ZINC000127487414 387716517 /nfs/dbraw/zinc/71/65/17/387716517.db2.gz SFIOEWJQJXIQLF-VIFPVBQESA-N 0 0 236.271 0.632 10 0 BCAERN Cc1cnc(CN[C@@H]2CCC(=O)N[C@@H]2C)nc1 ZINC000440956127 387717781 /nfs/dbraw/zinc/71/77/81/387717781.db2.gz OMNMDKCWXGXQKG-NXEZZACHSA-N 0 0 234.303 0.542 10 0 BCAERN CSC1([C@@H]2NNC(=O)[C@H]2C)CCC1 ZINC000575566708 387734466 /nfs/dbraw/zinc/73/44/66/387734466.db2.gz KLKDLAWYMAXCPY-NKWVEPMBSA-N 0 0 200.307 0.911 10 0 BCAERN CC1(C)CCSC[C@@]12CC(=O)NN2 ZINC000575567354 387736836 /nfs/dbraw/zinc/73/68/36/387736836.db2.gz RVHBCELVKQMWSK-VIFPVBQESA-N 0 0 200.307 0.913 10 0 BCAERN O=C1NC(=S)N[C@]12CCCSCC2 ZINC000575570553 387739036 /nfs/dbraw/zinc/73/90/36/387739036.db2.gz XSTSURDHGAHGOR-QMMMGPOBSA-N 0 0 216.331 0.647 10 0 BCAERN Cc1cncc(N[C@@H]2CC[S@](=O)C2)n1 ZINC000306355444 387777318 /nfs/dbraw/zinc/77/73/18/387777318.db2.gz CFLBNDMGKRKPCS-CLAHSXSESA-N 0 0 211.290 0.718 10 0 BCAERN O=C1NCCC[C@H]1NCc1cscn1 ZINC000050395487 387794491 /nfs/dbraw/zinc/79/44/91/387794491.db2.gz UDNZDAHIFHNNDY-MRVPVSSYSA-N 0 0 211.290 0.511 10 0 BCAERN CO[C@@]1(C(=O)NCCC2CC(O)C2)CCOC1 ZINC000432481414 387797283 /nfs/dbraw/zinc/79/72/83/387797283.db2.gz ZFSDUQAWNAZZIN-CBINBANVSA-N 0 0 243.303 0.069 10 0 BCAERN Cc1cc(C)c2c(n1)S(=O)(=O)N(C)C2=O ZINC000033883261 177884505 /nfs/dbraw/zinc/88/45/05/177884505.db2.gz JLEDEIDCSZXLEJ-UHFFFAOYSA-N 0 0 226.257 0.473 10 0 BCAERN COC(=O)Cc1cc(O)c(N)c([N+](=O)[O-])c1 ZINC000575638591 387832680 /nfs/dbraw/zinc/83/26/80/387832680.db2.gz CXQFIWZYUVDPTC-UHFFFAOYSA-N 0 0 226.188 0.598 10 0 BCAERN COC(=O)Cc1ccc(N)c(OC)c1O ZINC000575640223 387838139 /nfs/dbraw/zinc/83/81/39/387838139.db2.gz LEBWKVJCJPZMDP-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN COC(=O)Cc1cc(OC)cc(N)c1[N+](=O)[O-] ZINC000575639654 387842414 /nfs/dbraw/zinc/84/24/14/387842414.db2.gz JDILQTVFTTTZSO-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc([N+](=O)[O-])c(OC)cc1N ZINC000575641496 387843682 /nfs/dbraw/zinc/84/36/82/387843682.db2.gz UZAKXYJPPPVJOK-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)c1cc(N)c([N+](=O)[O-])cc1O ZINC000575641853 387844552 /nfs/dbraw/zinc/84/45/52/387844552.db2.gz WUJUHIJIFQOCFH-UHFFFAOYSA-N 0 0 212.161 0.669 10 0 BCAERN COC(=O)Cc1c(N)ccc(OC)c1[N+](=O)[O-] ZINC000575641546 387845523 /nfs/dbraw/zinc/84/55/23/387845523.db2.gz WCNCBCCYLUWTDR-UHFFFAOYSA-N 0 0 240.215 0.901 10 0 BCAERN COC(=O)Cc1cc(O)c(N)cc1OC ZINC000575641415 387847825 /nfs/dbraw/zinc/84/78/25/387847825.db2.gz UBVTYGVGPWGXND-UHFFFAOYSA-N 0 0 211.217 0.699 10 0 BCAERN CCNS(=O)(=O)N1CCO[C@H]2CCCC[C@@H]21 ZINC000062521615 387852992 /nfs/dbraw/zinc/85/29/92/387852992.db2.gz UEKLDPFSYWOFDV-UWVGGRQHSA-N 0 0 248.348 0.484 10 0 BCAERN CONC(=O)N[C@H]1COc2ccccc21 ZINC000194697533 387894055 /nfs/dbraw/zinc/89/40/55/387894055.db2.gz WLRYNJBJFUPPHK-QMMMGPOBSA-N 0 0 208.217 0.981 10 0 BCAERN CCOc1cc(C(N)=O)cc(C#N)c1C=O ZINC000575647165 387879799 /nfs/dbraw/zinc/87/97/99/387879799.db2.gz YSJXXNDCZGMLSJ-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN CCOc1cc(C#N)c(C=O)c(C(N)=O)c1 ZINC000575647172 387880476 /nfs/dbraw/zinc/88/04/76/387880476.db2.gz YUYBYUDHCLXNJI-UHFFFAOYSA-N 0 0 218.212 0.868 10 0 BCAERN O=C([C@@H]1CCOC1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000195338822 387919483 /nfs/dbraw/zinc/91/94/83/387919483.db2.gz DYNAZGAZQHKEGF-MNOVXSKESA-N 0 0 224.304 0.330 10 0 BCAERN Cc1nc(CN2C[C@@H](F)C[C@H]2CO)no1 ZINC000372603683 387929054 /nfs/dbraw/zinc/92/90/54/387929054.db2.gz VYWMGYQRLCDCHU-YUMQZZPRSA-N 0 0 215.228 0.283 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCc3ncnn3C2)no1 ZINC000112648024 177815124 /nfs/dbraw/zinc/81/51/24/177815124.db2.gz TWHKLCDKMWZTDU-QMMMGPOBSA-N 0 0 247.258 0.319 10 0 BCAERN CCOCCC(=O)N1C[C@@H](F)C[C@H]1CO ZINC000347446564 387979475 /nfs/dbraw/zinc/97/94/75/387979475.db2.gz YIRKXFCSTPAZBI-IUCAKERBSA-N 0 0 219.256 0.344 10 0 BCAERN C[C@@H]1CCC[C@H]([C@H]2NC(=O)[C@@H]3COCCN32)C1 ZINC000245744342 387980789 /nfs/dbraw/zinc/98/07/89/387980789.db2.gz MLWRCQQOYRXAON-RHYQMDGZSA-N 0 0 238.331 0.969 10 0 BCAERN C[C@@H]1CCC[C@H]([C@@H]2NC(=O)[C@@H]3COCCN23)C1 ZINC000245744336 387981310 /nfs/dbraw/zinc/98/13/10/387981310.db2.gz MLWRCQQOYRXAON-NOOOWODRSA-N 0 0 238.331 0.969 10 0 BCAERN Cn1cc([C@@H]2CCCN2[C@H]2CCNC2=O)cn1 ZINC000245687720 387973899 /nfs/dbraw/zinc/97/38/99/387973899.db2.gz NQLGIABTQPDEPD-QWRGUYRKSA-N 0 0 234.303 0.446 10 0 BCAERN CN(C)c1ncc(NC(=O)c2ncccn2)cn1 ZINC000224245296 387992640 /nfs/dbraw/zinc/99/26/40/387992640.db2.gz YQCIINWFLOLIBM-UHFFFAOYSA-N 0 0 244.258 0.585 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@H]2CCCO2)O1 ZINC000246089785 388009359 /nfs/dbraw/zinc/00/93/59/388009359.db2.gz UZURKXYOJCPDJF-OPRDCNLKSA-N 0 0 213.277 0.849 10 0 BCAERN O=C(N[C@H]1CCCNC1=O)c1ccc[nH]1 ZINC000082277515 388021198 /nfs/dbraw/zinc/02/11/98/388021198.db2.gz SLTKMOCZRPTEMU-QMMMGPOBSA-N 0 0 207.233 0.023 10 0 BCAERN C[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CCCO1 ZINC000156831518 388038068 /nfs/dbraw/zinc/03/80/68/388038068.db2.gz URTARMQVRWNYNM-YIZRAAEISA-N 0 0 201.266 0.299 10 0 BCAERN C[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CCCO1 ZINC000156831759 388039228 /nfs/dbraw/zinc/03/92/28/388039228.db2.gz URTARMQVRWNYNM-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN C[C@H](CN1C[C@@H](C)O[C@H](C)C1)CS(C)(=O)=O ZINC000161961629 388029291 /nfs/dbraw/zinc/02/92/91/388029291.db2.gz XTNHRNAGBXJXNH-GMTAPVOTSA-N 0 0 249.376 0.776 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)c1ccncc1 ZINC000084225098 388074944 /nfs/dbraw/zinc/07/49/44/388074944.db2.gz FGZMYPJEXRASKO-QWRGUYRKSA-N 0 0 220.272 0.972 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)CCCCO ZINC000324464578 388120803 /nfs/dbraw/zinc/12/08/03/388120803.db2.gz ZASJUGCWSHTUQI-SECBINFHSA-N 0 0 217.309 0.672 10 0 BCAERN CC(C)(C)[C@H](O)CNC(=O)c1ncccc1N ZINC000324480498 388121421 /nfs/dbraw/zinc/12/14/21/388121421.db2.gz CUEVDBWBHRLYHJ-SECBINFHSA-N 0 0 237.303 0.801 10 0 BCAERN CS(=O)(=O)N1CCN2CCCC[C@H]2C1 ZINC000249753810 388139439 /nfs/dbraw/zinc/13/94/39/388139439.db2.gz JBIPCVVDSVJRJV-VIFPVBQESA-N 0 0 218.322 0.116 10 0 BCAERN COCc1nc(Cn2ccnc2C)no1 ZINC000065288325 388255799 /nfs/dbraw/zinc/25/57/99/388255799.db2.gz WSXVURATMPJPFL-UHFFFAOYSA-N 0 0 208.221 0.769 10 0 BCAERN Nc1cc(Br)cc(CO)n1 ZINC000071250772 388275195 /nfs/dbraw/zinc/27/51/95/388275195.db2.gz RXILOUSMCJFCPT-UHFFFAOYSA-N 0 0 203.039 0.919 10 0 BCAERN CO[C@]1(C(=O)NCc2nccs2)CCOC1 ZINC000276614798 388349845 /nfs/dbraw/zinc/34/98/45/388349845.db2.gz SHTOWNQWKBSEIO-SNVBAGLBSA-N 0 0 242.300 0.565 10 0 BCAERN C[C@@H](Nc1cnn(C)c1Br)C(N)=O ZINC000575521829 388357938 /nfs/dbraw/zinc/35/79/38/388357938.db2.gz MYUVQQUNTCKPTQ-SCSAIBSYSA-N 0 0 247.096 0.468 10 0 BCAERN N#C[N-]C(=O)[C@]1(N)CC[N@H+](Cc2ccccc2)C1 ZINC000575524217 388358885 /nfs/dbraw/zinc/35/88/85/388358885.db2.gz ADSQFQVPHBFDTF-ZDUSSCGKSA-N 0 0 244.298 0.187 10 0 BCAERN NC1=[NH+][C@@H]2CS[C@@H](CCCCC(=O)[O-])[C@H]2N1 ZINC000003870807 388388242 /nfs/dbraw/zinc/38/82/42/388388242.db2.gz WWVANQJRLPIHNS-FJXKBIBVSA-N 0 0 243.332 0.402 10 0 BCAERN COC[C@@H]1CC[N@@H+]1Cc1ccnc(N)c1 ZINC000293551327 388388809 /nfs/dbraw/zinc/38/88/09/388388809.db2.gz LERXNVXCBAWEJA-JTQLQIEISA-N 0 0 207.277 0.885 10 0 BCAERN CC(C)c1nc(N2CC[NH2+][C@@H](C(=O)[O-])C2)no1 ZINC000071763243 388445409 /nfs/dbraw/zinc/44/54/09/388445409.db2.gz ZLVSVZLTDIYNOJ-SSDOTTSWSA-N 0 0 240.263 0.056 10 0 BCAERN CC[C@H](C(=O)N[C@@H]1C[C@@H]1C)N1CCCC1=O ZINC000175961037 388448470 /nfs/dbraw/zinc/44/84/70/388448470.db2.gz JISNFTZQHRQQFH-IVZWLZJFSA-N 0 0 224.304 0.912 10 0 BCAERN O=C([C@H]1CNC(=O)C1)N1CC[C@H](C2CC2)C1 ZINC000336498549 388457712 /nfs/dbraw/zinc/45/77/12/388457712.db2.gz AGFYHQVFWRPTJW-VHSXEESVSA-N 0 0 222.288 0.381 10 0 BCAERN CCCCOC(=O)NC[C@H]1CCS(=O)(=O)C1 ZINC000040167422 388412470 /nfs/dbraw/zinc/41/24/70/388412470.db2.gz CVPLLBFCTYYJKR-SECBINFHSA-N 0 0 249.332 0.947 10 0 BCAERN CC(C)n1cncc1C[N@@H+]1C[C@@H](O)[C@H](CO)C1 ZINC000316440631 388412934 /nfs/dbraw/zinc/41/29/34/388412934.db2.gz FAQSQUHFSDJMHM-CMPLNLGQSA-N 0 0 239.319 0.249 10 0 BCAERN CCS(=O)(=O)N1C[C@H](O)CC[C@H]1C ZINC000307148302 388421937 /nfs/dbraw/zinc/42/19/37/388421937.db2.gz PCGJERUWNGKUCP-HTQZYQBOSA-N 0 0 207.295 0.181 10 0 BCAERN CCS(=O)(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000173733184 388428765 /nfs/dbraw/zinc/42/87/65/388428765.db2.gz NTMRRGPYUMPKMW-SNVBAGLBSA-N 0 0 243.332 0.697 10 0 BCAERN CSC1=C(C(=O)NC(N)=O)CCC1 ZINC000041105032 388432110 /nfs/dbraw/zinc/43/21/10/388432110.db2.gz FGBMQCOHIIBPQT-UHFFFAOYSA-N 0 0 200.263 0.982 10 0 BCAERN CO[C@]1(C(=O)NCCC(C)(C)O)CCOC1 ZINC000353512583 388542659 /nfs/dbraw/zinc/54/26/59/388542659.db2.gz GEKFMDAFUYDTHV-LLVKDONJSA-N 0 0 231.292 0.069 10 0 BCAERN CCC[C@@H](O)CNC(=O)[C@@]1(OC)CCOC1 ZINC000353453326 388542801 /nfs/dbraw/zinc/54/28/01/388542801.db2.gz ZFGRJRQOSOALOF-MWLCHTKSSA-N 0 0 231.292 0.069 10 0 BCAERN CCOC[C@@H](C)NC(=O)[C@@]1(OC)CCOC1 ZINC000355881386 388547233 /nfs/dbraw/zinc/54/72/33/388547233.db2.gz OYPKBTTUQBDNGZ-MWLCHTKSSA-N 0 0 231.292 0.333 10 0 BCAERN CO[C@]1(C(=O)Nc2nncs2)CCOC1 ZINC000355479104 388547360 /nfs/dbraw/zinc/54/73/60/388547360.db2.gz UUZLQLQKXZBQJM-MRVPVSSYSA-N 0 0 229.261 0.282 10 0 BCAERN CO[C@@]1(C(=O)N(C)CC[C@@H](C)O)CCOC1 ZINC000356338106 388547495 /nfs/dbraw/zinc/54/74/95/388547495.db2.gz YAVKKLWYEXGGKE-KOLCDFICSA-N 0 0 231.292 0.021 10 0 BCAERN CO[C@@]1(C(=O)NCc2[nH]cnc2C)CCOC1 ZINC000356299544 388548043 /nfs/dbraw/zinc/54/80/43/388548043.db2.gz MQYNLODOVNNEFN-NSHDSACASA-N 0 0 239.275 0.140 10 0 BCAERN CCOCC[N@@H+]1CCN(CCO)C[C@@H]1CC ZINC000177710276 388490053 /nfs/dbraw/zinc/49/00/53/388490053.db2.gz BIFSBFFSALZSAX-LBPRGKRZSA-N 0 0 230.352 0.411 10 0 BCAERN CO[C@@]1(C(=O)N(C)[C@@H]2CCOC2)CCOC1 ZINC000342687990 388498883 /nfs/dbraw/zinc/49/88/83/388498883.db2.gz NGHCCIGTWGKHPZ-KOLCDFICSA-N 0 0 229.276 0.039 10 0 BCAERN C[C@@H](C[S@](C)=O)N(C)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000135645770 388504483 /nfs/dbraw/zinc/50/44/83/388504483.db2.gz JHSFRKDVMXGYPT-HVFXKWQYSA-N 0 0 247.360 0.779 10 0 BCAERN CO[C@@]1(C(=O)N2C[C@H](O)C(C)(C)C2)CCOC1 ZINC000344727838 388509227 /nfs/dbraw/zinc/50/92/27/388509227.db2.gz DNYPSJBWZWMROW-CABZTGNLSA-N 0 0 243.303 0.021 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC2CCC2)C1 ZINC000345501268 388514677 /nfs/dbraw/zinc/51/46/77/388514677.db2.gz CWQQITIYZXJLSH-WDEREUQCSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)CC2CCC2)C1 ZINC000345501262 388514836 /nfs/dbraw/zinc/51/48/36/388514836.db2.gz CWQQITIYZXJLSH-GHMZBOCLSA-N 0 0 227.304 0.785 10 0 BCAERN CO[C@@H]1C[C@@H](CO)N(C(=O)CC(F)(F)F)C1 ZINC000345471365 388514945 /nfs/dbraw/zinc/51/49/45/388514945.db2.gz KVILVZBXRKXGJR-NKWVEPMBSA-N 0 0 241.209 0.547 10 0 BCAERN COC[C@H](C)CNC(=O)[C@]1(OC)CCOC1 ZINC000352419091 388536417 /nfs/dbraw/zinc/53/64/17/388536417.db2.gz LLOFURQVJXOMSC-KOLCDFICSA-N 0 0 231.292 0.191 10 0 BCAERN CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000217806067 256842832 /nfs/dbraw/zinc/84/28/32/256842832.db2.gz DYGVBHSOVYMPRK-BBBLOLIVSA-N 0 0 240.303 0.291 10 0 BCAERN CC[C@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2C1)C(N)=O ZINC000379179653 388595795 /nfs/dbraw/zinc/59/57/95/388595795.db2.gz ACHMTKNUAPWIDC-KZVJFYERSA-N 0 0 210.277 0.413 10 0 BCAERN Cc1ncccc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000529884306 388596823 /nfs/dbraw/zinc/59/68/23/388596823.db2.gz ZARQZRUZLDLSRK-SNVBAGLBSA-N 0 0 233.271 0.142 10 0 BCAERN CCCC1(C(=O)N[C@@H](CC)C(N)=O)CC1 ZINC000357849792 388553491 /nfs/dbraw/zinc/55/34/91/388553491.db2.gz QDGZFPMLJNYXBB-QMMMGPOBSA-N 0 0 212.293 0.947 10 0 BCAERN CC[C@@H]1CN([C@@H](C)COC)CC[N@@H+]1C[C@H](C)O ZINC000247487522 388665521 /nfs/dbraw/zinc/66/55/21/388665521.db2.gz KQNHTKITLCQYRA-RWMBFGLXSA-N 0 0 244.379 0.798 10 0 BCAERN C[C@H](C(=O)N1CC[C@H]2OCC[NH2+][C@H]2C1)C1CC1 ZINC000403988990 388632296 /nfs/dbraw/zinc/63/22/96/388632296.db2.gz IMWMJNGVSZHZAT-ZMLRMANQSA-N 0 0 238.331 0.622 10 0 BCAERN CN1CCO[C@H](CNC(=O)[C@H]2C[C@@H]2C2CC2)C1 ZINC000246464472 388637608 /nfs/dbraw/zinc/63/76/08/388637608.db2.gz NQBOBDDHGQDXNS-UTUOFQBUSA-N 0 0 238.331 0.479 10 0 BCAERN Cc1n[nH]c(C)c1S(=O)(=O)NC1CC1 ZINC000037388971 388643721 /nfs/dbraw/zinc/64/37/21/388643721.db2.gz VQKCUOLYJKSMDU-UHFFFAOYSA-N 0 0 215.278 0.467 10 0 BCAERN CCCCCC(=O)N1CC(NC(C)=O)C1 ZINC000190512946 388652273 /nfs/dbraw/zinc/65/22/73/388652273.db2.gz YUBXWPUJVWQEDS-UHFFFAOYSA-N 0 0 212.293 0.914 10 0 BCAERN CCc1nnc(CN2C[C@@H](C)OC[C@H]2C)n1C ZINC000249855840 388734696 /nfs/dbraw/zinc/73/46/96/388734696.db2.gz DBZBHANBAIRNPV-NXEZZACHSA-N 0 0 238.335 0.987 10 0 BCAERN Cc1cc(=O)c(C(=O)N2CCOCC2)c[nH]1 ZINC000082302419 177713089 /nfs/dbraw/zinc/71/30/89/177713089.db2.gz XHRGXFMKHJKAFV-UHFFFAOYSA-N 0 0 222.244 0.156 10 0 BCAERN Clc1cnc(NC[C@H]2C[NH2+]CCO2)nc1 ZINC000227786321 388757716 /nfs/dbraw/zinc/75/77/16/388757716.db2.gz FNHPVGWKKFFRLF-MRVPVSSYSA-N 0 0 228.683 0.530 10 0 BCAERN COC[C@H](C)C(=O)NCCCCCO ZINC000193305101 388699159 /nfs/dbraw/zinc/69/91/59/388699159.db2.gz CSIRKOFCRQCMJD-VIFPVBQESA-N 0 0 203.282 0.548 10 0 BCAERN COC[C@@H](C)C(=O)N1C[C@@H](C)O[C@H](COC)C1 ZINC000249203940 388712983 /nfs/dbraw/zinc/71/29/83/388712983.db2.gz RKQDGCMNDYBVFP-MXWKQRLJSA-N 0 0 245.319 0.531 10 0 BCAERN CCCN(CC(=O)NC)C(=O)OC(C)C ZINC000127134939 388716340 /nfs/dbraw/zinc/71/63/40/388716340.db2.gz GFPLQCKLETYXSY-UHFFFAOYSA-N 0 0 216.281 0.989 10 0 BCAERN CC(C)OC(=O)N1CCN2C(=O)NC[C@@H]2C1 ZINC000127540667 388725205 /nfs/dbraw/zinc/72/52/05/388725205.db2.gz FIQCNNNXSHBMOT-MRVPVSSYSA-N 0 0 227.264 0.241 10 0 BCAERN OC1(C[C@@H]2CO2)CCC2(CC1)OCCO2 ZINC000575457932 388795062 /nfs/dbraw/zinc/79/50/62/388795062.db2.gz MTZWGUMBXZSRQL-SECBINFHSA-N 0 0 214.261 0.824 10 0 BCAERN NC(=S)CC(=O)Nc1csnn1 ZINC000575461063 388806198 /nfs/dbraw/zinc/80/61/98/388806198.db2.gz VNKIFLSIZZCPCF-UHFFFAOYSA-N 0 0 202.264 0.153 10 0 BCAERN C[C@@H](NC(=O)Cn1cccn1)[C@H]1CCCO1 ZINC000193214926 388808638 /nfs/dbraw/zinc/80/86/38/388808638.db2.gz AOCAZXBVAXIBKY-NXEZZACHSA-N 0 0 223.276 0.567 10 0 BCAERN CC(C)OC(=O)N1CCS(=O)(=O)C[C@@H]1C ZINC000228737519 388772461 /nfs/dbraw/zinc/77/24/61/388772461.db2.gz NEYREWFRMHMOEG-QMMMGPOBSA-N 0 0 235.305 0.650 10 0 BCAERN CC[C@](C)(O)CN1CCn2ccnc2C1 ZINC000229391241 388787510 /nfs/dbraw/zinc/78/75/10/388787510.db2.gz UTEPQIQZMCWOES-NSHDSACASA-N 0 0 209.293 0.860 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)NCc1nc[nH]n1 ZINC000230170706 388818811 /nfs/dbraw/zinc/81/88/11/388818811.db2.gz ALEWGUXNPJABFM-JGVFFNPUSA-N 0 0 208.265 0.857 10 0 BCAERN C[C@H](NC(=O)[C@@H]1CNC(=O)C1)C(F)(F)F ZINC000288622848 388822057 /nfs/dbraw/zinc/82/20/57/388822057.db2.gz OPYVILQWOOJLAW-WHFBIAKZSA-N 0 0 224.182 0.190 10 0 BCAERN NS(=O)(=O)C1([C@@H]2CCSC2)CC1 ZINC000575462739 388827776 /nfs/dbraw/zinc/82/77/76/388827776.db2.gz GRVHYSWGFSMMCA-ZCFIWIBFSA-N 0 0 207.320 0.561 10 0 BCAERN O=S1(=O)CCC[C@@H]1c1n[nH]c(=S)[nH]1 ZINC000575468571 388840289 /nfs/dbraw/zinc/84/02/89/388840289.db2.gz XYHSTGHOEYWFNA-SCSAIBSYSA-N 0 0 219.291 0.343 10 0 BCAERN Cn1ncc(C(=O)N[C@@H]2CCC[C@H]3C[C@H]32)c1N ZINC000649122661 388840611 /nfs/dbraw/zinc/84/06/11/388840611.db2.gz BZAMAUGAIHPKQD-QXFUBDJGSA-N 0 0 234.303 0.921 10 0 BCAERN Nc1ncc(Cl)cc1C1(O)COC1 ZINC000575471624 388848911 /nfs/dbraw/zinc/84/89/11/388848911.db2.gz MFESVZIYOQUNAY-UHFFFAOYSA-N 0 0 200.625 0.535 10 0 BCAERN C(C[N@@H+]1CC[C@H]2OCCN[C@H]2C1)[C@@H]1CCOC1 ZINC000404010137 388938605 /nfs/dbraw/zinc/93/86/05/388938605.db2.gz PPWGUDZZXZQTKE-FRRDWIJNSA-N 0 0 240.347 0.476 10 0 BCAERN C[C@H](CO)Nc1ncnc2c1CN(C)CC2 ZINC000264639172 388992652 /nfs/dbraw/zinc/99/26/52/388992652.db2.gz MHCQOLYATQYJIG-MRVPVSSYSA-N 0 0 222.292 0.257 10 0 BCAERN Cc1cc(C)n(CCN2CCO[C@H](CO)C2)n1 ZINC000267628275 389001231 /nfs/dbraw/zinc/00/12/31/389001231.db2.gz OFZFANVULOYXJN-LBPRGKRZSA-N 0 0 239.319 0.193 10 0 BCAERN CSCCC(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337789387 389054834 /nfs/dbraw/zinc/05/48/34/389054834.db2.gz SGZMYWPMUOETSR-SFYZADRCSA-N 0 0 230.333 0.523 10 0 BCAERN C[C@@H]1CN(c2ncccc2C(N)=S)CCO1 ZINC000019432299 132324830 /nfs/dbraw/zinc/32/48/30/132324830.db2.gz VCAVZOXEBYQEIM-MRVPVSSYSA-N 0 0 237.328 0.941 10 0 BCAERN NC(=S)c1ccc(N2CCC(O)CC2)nc1 ZINC000019514730 132326000 /nfs/dbraw/zinc/32/60/00/132326000.db2.gz WOGGLNDWLPOEHL-UHFFFAOYSA-N 0 0 237.328 0.677 10 0 BCAERN Cc1ccnc(N2CCN(CCO)CC2)c1N ZINC000036245170 132341383 /nfs/dbraw/zinc/34/13/83/132341383.db2.gz FMTBORZIKYLZOD-UHFFFAOYSA-N 0 0 236.319 0.087 10 0 BCAERN O=C([O-])[C@H]1CN(c2ncccc2Cl)CC[NH2+]1 ZINC000071575946 132395255 /nfs/dbraw/zinc/39/52/55/132395255.db2.gz JNAKBLAYNGFOLX-MRVPVSSYSA-N 0 0 241.678 0.598 10 0 BCAERN CCN(CC(=O)NC)c1ccc(CO)cc1F ZINC000042516387 169721754 /nfs/dbraw/zinc/72/17/54/169721754.db2.gz NGZAUPPYYFJHJN-UHFFFAOYSA-N 0 0 240.278 0.890 10 0 BCAERN CO[C@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]3C2)CCOC1 ZINC000401778626 533360468 /nfs/dbraw/zinc/36/04/68/533360468.db2.gz BUWWTYLYTNDWHH-DTHBNOIPSA-N 0 0 225.288 0.707 10 0 BCAERN C/C(=C\C(=O)NC[C@H]1CN(C)CCO1)C1CC1 ZINC000194605683 533401056 /nfs/dbraw/zinc/40/10/56/533401056.db2.gz LHMSAGWFHWRISO-PMDBQALLSA-N 0 0 238.331 0.790 10 0 BCAERN COC(=O)CSc1ncc(C(=O)OC)n1C ZINC000498050582 533584121 /nfs/dbraw/zinc/58/41/21/533584121.db2.gz OIDAKHXIEIDOSN-UHFFFAOYSA-N 0 0 244.272 0.472 10 0 BCAERN OC[C@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000267330053 132189518 /nfs/dbraw/zinc/18/95/18/132189518.db2.gz BQMQIZIGHUCAOF-MRVPVSSYSA-N 0 0 234.259 0.155 10 0 BCAERN COC1CCN(c2ncccc2C(N)=O)CC1 ZINC000328800372 132228466 /nfs/dbraw/zinc/22/84/66/132228466.db2.gz OPBGAYXHBQGZDD-UHFFFAOYSA-N 0 0 235.287 0.796 10 0 in-vitro BCAERN OC[C@H]1CN(c2ccc3nccnc3n2)CCO1 ZINC000094267258 132239262 /nfs/dbraw/zinc/23/92/62/132239262.db2.gz XZWMHFPCYYJHDS-SECBINFHSA-N 0 0 246.270 0.222 10 0 BCAERN C[C@@H]1CN(c2ccc(C(N)=O)cc2N)C[C@@H](C)O1 ZINC000035059321 132268478 /nfs/dbraw/zinc/26/84/78/132268478.db2.gz BTBMNCBYCNJXKF-RKDXNWHRSA-N 0 0 249.314 0.981 10 0 BCAERN Nc1cnc(C(F)(F)F)nc1N1CCOCC1 ZINC000026475158 132292528 /nfs/dbraw/zinc/29/25/28/132292528.db2.gz DFUGXSPZJOCHDE-UHFFFAOYSA-N 0 0 248.208 0.914 10 0 BCAERN [O-]C1=[NH+]N(c2cc(F)cc(F)c2)CCN1 ZINC000013759035 132292870 /nfs/dbraw/zinc/29/28/70/132292870.db2.gz WTUHKBNSUJZYAZ-UHFFFAOYSA-N 0 0 213.187 0.999 10 0 BCAERN Cc1nnc(N2CC[NH2+]CC2)nc1N1CCCC1 ZINC000026471851 132293372 /nfs/dbraw/zinc/29/33/72/132293372.db2.gz ZGYUARBXXZXWRW-UHFFFAOYSA-N 0 0 248.334 0.190 10 0 BCAERN FC(F)(F)c1nccc(N2CC[NH2+]CC2)n1 ZINC000026440884 132293577 /nfs/dbraw/zinc/29/35/77/132293577.db2.gz UWUUGUDKZFYSMF-UHFFFAOYSA-N 0 0 232.209 0.905 10 0 BCAERN Nc1nc(N)c(N)c(N2CCCCC2)n1 ZINC000025491363 132312137 /nfs/dbraw/zinc/31/21/37/132312137.db2.gz QKEUDMVNJHDWNZ-UHFFFAOYSA-N 0 0 208.269 0.214 10 0 BCAERN NC(=S)CN1C(=O)COc2ccccc21 ZINC000019483882 132325542 /nfs/dbraw/zinc/32/55/42/132325542.db2.gz HMXPXOHULVJGSF-UHFFFAOYSA-N 0 0 222.269 0.698 10 0 BCAERN Nc1ccc(N2CCNC(=O)C2)c2ccncc12 ZINC000035059590 132337577 /nfs/dbraw/zinc/33/75/77/132337577.db2.gz WCQDYHQZDZZEQZ-UHFFFAOYSA-N 0 0 242.282 0.753 10 0 BCAERN C[C@@H](CN1c2cc(N)ccc2OCC1=O)C(N)=O ZINC000035453653 132338559 /nfs/dbraw/zinc/33/85/59/132338559.db2.gz BHARPRQSEOPTCB-ZETCQYMHSA-N 0 0 249.270 0.116 10 0 BCAERN C[C@@H]1CN(c2ncc(N)cn2)C[C@@H](C)O1 ZINC000040455065 132347972 /nfs/dbraw/zinc/34/79/72/132347972.db2.gz YGEDWBCFSXDDRO-HTQZYQBOSA-N 0 0 208.265 0.672 10 0 BCAERN Cc1ccc(N2C(=O)COCC2=O)cc1N ZINC000041044251 132349192 /nfs/dbraw/zinc/34/91/92/132349192.db2.gz WQRLKWDBVDSWMU-UHFFFAOYSA-N 0 0 220.228 0.467 10 0 BCAERN Nc1ccc(F)c(N2C(=O)COCC2=O)c1 ZINC000041044244 132349226 /nfs/dbraw/zinc/34/92/26/132349226.db2.gz FDWBSWKHUYWLIS-UHFFFAOYSA-N 0 0 224.191 0.298 10 0 BCAERN CC1(C)CN(c2ccc(N)cc2C(N)=O)CCO1 ZINC000041084028 132349617 /nfs/dbraw/zinc/34/96/17/132349617.db2.gz AVWKSWGYPNMNGD-UHFFFAOYSA-N 0 0 249.314 0.983 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1c1ccc(N)cn1 ZINC000042420858 132351384 /nfs/dbraw/zinc/35/13/84/132351384.db2.gz HEMHTLJJOSHCIM-JTQLQIEISA-N 0 0 234.303 0.769 10 0 BCAERN Nc1ccc2c(c1)CCC(=O)N2CCCO ZINC000043444286 132353116 /nfs/dbraw/zinc/35/31/16/132353116.db2.gz HMOOYRQTLRZIAU-UHFFFAOYSA-N 0 0 220.272 0.930 10 0 BCAERN C[C@@H]1CCCCN1c1nc(=O)cc(N)[nH]1 ZINC000049474090 132355888 /nfs/dbraw/zinc/35/58/88/132355888.db2.gz HEMKZUHEEZCHFS-SSDOTTSWSA-N 0 0 208.265 0.731 10 0 BCAERN O=C1CN(c2ccc(Cl)cc2)CC(=O)N1 ZINC000049819866 132358276 /nfs/dbraw/zinc/35/82/76/132358276.db2.gz ILKJUFNSCUMLHH-UHFFFAOYSA-N 0 0 224.647 0.803 10 0 BCAERN [NH3+][C@@H]1CCCN(c2cccc(C(=O)[O-])n2)C1 ZINC000051043506 132359801 /nfs/dbraw/zinc/35/98/01/132359801.db2.gz SMZNCGVIJXJJPH-MRVPVSSYSA-N 0 0 221.260 0.707 10 0 BCAERN Cc1ccc(N2CC[NH+]([C@@H](C)C(=O)[O-])CC2)nc1 ZINC000058022122 132367942 /nfs/dbraw/zinc/36/79/42/132367942.db2.gz NMXQAEFAEZOCLB-NSHDSACASA-N 0 0 249.314 0.985 10 0 BCAERN OC[C@@H]1CN(c2ncnc3ccccc32)CCO1 ZINC000094267435 132428647 /nfs/dbraw/zinc/42/86/47/132428647.db2.gz BUAKLJLMMKGVCL-JTQLQIEISA-N 0 0 245.282 0.827 10 0 BCAERN Nc1nc2c(N3CCCCC3)nccn2n1 ZINC000222924461 132453720 /nfs/dbraw/zinc/45/37/20/132453720.db2.gz VXXTUSYCUKISHT-UHFFFAOYSA-N 0 0 218.264 0.697 10 0 BCAERN CCCNC(=O)NC[C@H](C)N1CCOCC1 ZINC000047676726 322840660 /nfs/dbraw/zinc/84/06/60/322840660.db2.gz GCDNVHRQPTZZDN-JTQLQIEISA-N 0 0 229.324 0.416 10 0 BCAERN CO[C@H](C)C(=O)N1CC[C@@H](CCO)C1 ZINC000162402530 133520498 /nfs/dbraw/zinc/52/04/98/133520498.db2.gz BRYRIUDSBCIUJG-BDAKNGLRSA-N 0 0 201.266 0.252 10 0 BCAERN C[C@@H]1CCN(C(=O)N2CC(O)(C3CC3)C2)C1 ZINC000334200903 133583797 /nfs/dbraw/zinc/58/37/97/133583797.db2.gz NQSBDGIWPRSLTG-SECBINFHSA-N 0 0 224.304 0.905 10 0 BCAERN CCS(=O)(=O)N1C[C@@H](OC)C[C@H]1COC ZINC000343175865 133630992 /nfs/dbraw/zinc/63/09/92/133630992.db2.gz WPSBTGKVYRVMDT-IUCAKERBSA-N 0 0 237.321 0.072 10 0 BCAERN OC[C@H]1C[C@H](O)CN1Cc1ncc(Cl)s1 ZINC000351989820 134027039 /nfs/dbraw/zinc/02/70/39/134027039.db2.gz WPGDLUIGAOINMZ-RQJHMYQMSA-N 0 0 248.735 0.724 10 0 BCAERN C[C@H]1CCCN1S(=O)(=O)[C@@H]1CCCOC1 ZINC000336005780 134049058 /nfs/dbraw/zinc/04/90/58/134049058.db2.gz VJTQCVKFFAPXPD-VHSXEESVSA-N 0 0 233.333 0.980 10 0 BCAERN Nc1cccc(C(=O)N2CCO[C@H](CO)C2)c1 ZINC000167706105 134153692 /nfs/dbraw/zinc/15/36/92/134153692.db2.gz QMIWYGFEBWRUCU-NSHDSACASA-N 0 0 236.271 0.102 10 0 BCAERN COC(=O)[C@H]1C[C@@H]1C(=O)NC1CCC(O)CC1 ZINC000171349051 134256803 /nfs/dbraw/zinc/25/68/03/134256803.db2.gz NCBSJJALXHGMSR-QLEHZGMVSA-N 0 0 241.287 0.215 10 0 BCAERN CNC(=O)N[C@H]1CCc2nc(C(C)C)nn2C1 ZINC000172505593 134267572 /nfs/dbraw/zinc/26/75/72/134267572.db2.gz PHEKXRORLFFQHV-QMMMGPOBSA-N 0 0 237.307 0.645 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H]1Cn1ccnc1 ZINC000173729624 134275007 /nfs/dbraw/zinc/27/50/07/134275007.db2.gz TVOFAVHVIAWSIB-SECBINFHSA-N 0 0 229.305 0.307 10 0 BCAERN COC[C@@H](C)C(=O)NCC(C)(C)OC ZINC000174151319 134279100 /nfs/dbraw/zinc/27/91/00/134279100.db2.gz AATMGTVAWNGJIA-MRVPVSSYSA-N 0 0 203.282 0.810 10 0 BCAERN NC(=O)C1CCN(C(=O)[C@@H]2C[C@H]2C2CC2)CC1 ZINC000176434246 134291838 /nfs/dbraw/zinc/29/18/38/134291838.db2.gz CBCHPZOCIVSYFT-WDEREUQCSA-N 0 0 236.315 0.756 10 0 BCAERN CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)[C@@H]1CCOC1 ZINC000176979055 134295508 /nfs/dbraw/zinc/29/55/08/134295508.db2.gz YGVROPSXEDLUQQ-VXGBXAGGSA-N 0 0 240.347 0.966 10 0 BCAERN CO[C@H](C)CC(=O)N[C@H]1CCCn2ncnc21 ZINC000177567990 134300571 /nfs/dbraw/zinc/30/05/71/134300571.db2.gz HDQNZUHZYRXAQC-BDAKNGLRSA-N 0 0 238.291 0.654 10 0 BCAERN O=C(N(CCO)C1CCC1)N1CCOCC1 ZINC000221052929 134318706 /nfs/dbraw/zinc/31/87/06/134318706.db2.gz OLHCSTIDTGXKPG-UHFFFAOYSA-N 0 0 228.292 0.285 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCOCC2)C[C@@H]1O ZINC000221217315 134322639 /nfs/dbraw/zinc/32/26/39/134322639.db2.gz KZOTYDMHSKBVRF-UWVGGRQHSA-N 0 0 228.292 0.141 10 0 BCAERN CC(C)CCOCCN1CCOC[C@@H]1C(N)=O ZINC000179744856 134323506 /nfs/dbraw/zinc/32/35/06/134323506.db2.gz UBRURODWTXSYJC-LLVKDONJSA-N 0 0 244.335 0.235 10 0 BCAERN CCNC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000223664543 134341123 /nfs/dbraw/zinc/34/11/23/134341123.db2.gz YUXNHDLCJCVSOW-RKDXNWHRSA-N 0 0 200.282 0.857 10 0 BCAERN COCc1nc(CN2[C@H](C)COC[C@H]2C)no1 ZINC000182501881 134345313 /nfs/dbraw/zinc/34/53/13/134345313.db2.gz NYHZAEBVVPYBAH-RKDXNWHRSA-N 0 0 241.291 0.825 10 0 BCAERN CC[C@@](NC(=O)[C@H](C)COC)(C(N)=O)C(C)C ZINC000182555928 134345840 /nfs/dbraw/zinc/34/58/40/134345840.db2.gz CVMIKCDAVIFKDW-SKDRFNHKSA-N 0 0 244.335 0.675 10 0 BCAERN O=C(NCc1ccccc1)N[C@@H]1CCCNC1=O ZINC000225122678 134351264 /nfs/dbraw/zinc/35/12/64/134351264.db2.gz PAHZFDKHFDJHJW-LLVKDONJSA-N 0 0 247.298 0.764 10 0 BCAERN CN(C(=O)NCC(=O)NCC1CC1)C1CCC1 ZINC000183796979 134354383 /nfs/dbraw/zinc/35/43/83/134354383.db2.gz QEDYGIZBFQJASH-UHFFFAOYSA-N 0 0 239.319 0.707 10 0 BCAERN C[C@@H](O)C1CCN(C(=O)N2CCOCC2)CC1 ZINC000225823128 134355666 /nfs/dbraw/zinc/35/56/66/134355666.db2.gz GWHQDJBPKLVBTG-SNVBAGLBSA-N 0 0 242.319 0.531 10 0 BCAERN C[C@@H](CO)NC(=O)c1ccc2c(c1)NC(=O)C2 ZINC000225637342 134356251 /nfs/dbraw/zinc/35/62/51/134356251.db2.gz YARPUGBHYVXYOM-ZETCQYMHSA-N 0 0 234.255 0.292 10 0 BCAERN CC(C)C[C@H](C)C(=O)N1CCOC[C@@H]1C(N)=O ZINC000184931306 134371567 /nfs/dbraw/zinc/37/15/67/134371567.db2.gz JWACRRDVGPWWIG-VHSXEESVSA-N 0 0 242.319 0.381 10 0 BCAERN O=C([C@@H]1CNC(=O)C1)N1CCCC2(CC2)C1 ZINC000185406804 134379210 /nfs/dbraw/zinc/37/92/10/134379210.db2.gz ANAGPAXGVGVEAR-VIFPVBQESA-N 0 0 222.288 0.525 10 0 BCAERN C[C@@H](NC(=O)c1ccccc1N)c1nc[nH]n1 ZINC000227426026 134380225 /nfs/dbraw/zinc/38/02/25/134380225.db2.gz MWNWOCHSUWRQNC-SSDOTTSWSA-N 0 0 231.259 0.878 10 0 BCAERN C[C@@H]1[C@H](C)SCCN1C(=O)[C@@H]1CNC(=O)C1 ZINC000227597901 134385565 /nfs/dbraw/zinc/38/55/65/134385565.db2.gz ZIENWDUBQAZDRX-VGMNWLOBSA-N 0 0 242.344 0.475 10 0 BCAERN OCC[C@H]1CCN(Cc2nnnn2C2CC2)C1 ZINC000227574899 134386270 /nfs/dbraw/zinc/38/62/70/134386270.db2.gz LTMSWTXBYQUURW-SECBINFHSA-N 0 0 237.307 0.212 10 0 BCAERN CCN1C(=O)[C@@H]2[C@@H]3C[C@H]4[C@H](O[C@@]1(C)[C@@H]42)[C@@H]3O ZINC000053995052 134386719 /nfs/dbraw/zinc/38/67/19/134386719.db2.gz FNTXDTVGOIWNBC-PJFDDNOXSA-N 0 0 223.272 0.207 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)N1CCNC(=O)C1 ZINC000230169248 134485399 /nfs/dbraw/zinc/48/53/99/134485399.db2.gz JKESECKYADGBIX-RKDXNWHRSA-N 0 0 210.277 0.381 10 0 BCAERN CC(C)[C@@H](NC(=O)C(C)(C)C)C(N)=O ZINC000231062606 134538725 /nfs/dbraw/zinc/53/87/25/134538725.db2.gz SLOSFXMLKWTPHA-SSDOTTSWSA-N 0 0 200.282 0.659 10 0 BCAERN CS[C@H](C)CC(=O)N1CCCNC(=O)[C@@H]1C ZINC000188944092 134540497 /nfs/dbraw/zinc/54/04/97/134540497.db2.gz FBXOUHOLQZOMIP-BDAKNGLRSA-N 0 0 244.360 0.865 10 0 BCAERN COC(C)(C)C(=O)N[C@@H]1CCO[C@H]1C ZINC000231349765 134542142 /nfs/dbraw/zinc/54/21/42/134542142.db2.gz ZOTNAXSSGOMLRX-JGVFFNPUSA-N 0 0 201.266 0.705 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H](O)C1)N1CCOCC1 ZINC000231693110 134543482 /nfs/dbraw/zinc/54/34/82/134543482.db2.gz FYWQTIBYPMPPKV-GHMZBOCLSA-N 0 0 242.319 0.579 10 0 BCAERN CO[C@H](C)CNC(=O)[C@H]1CCCO[C@H]1C ZINC000190808829 134565522 /nfs/dbraw/zinc/56/55/22/134565522.db2.gz RNTKDJIPZYTMHL-UTLUCORTSA-N 0 0 215.293 0.953 10 0 BCAERN CCCNC(=O)CNC(=O)[C@H]1CCCO[C@H]1C ZINC000191249469 134570634 /nfs/dbraw/zinc/57/06/34/134570634.db2.gz KECVKUAUFZIGRW-UWVGGRQHSA-N 0 0 242.319 0.444 10 0 BCAERN COC(=O)CC1(CSC[C@@H](O)CO)CC1 ZINC000234523276 134579360 /nfs/dbraw/zinc/57/93/60/134579360.db2.gz JNTUROWCCNOULF-QMMMGPOBSA-N 0 0 234.317 0.416 10 0 BCAERN CC(=O)N(C)CC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000135930474 134759261 /nfs/dbraw/zinc/75/92/61/134759261.db2.gz XEWDANCDYJPHCS-GHMZBOCLSA-N 0 0 242.319 0.275 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N1CCNC(=O)C1 ZINC000055072582 134774300 /nfs/dbraw/zinc/77/43/00/134774300.db2.gz OFRJJCJUVRDCPG-MRVPVSSYSA-N 0 0 213.281 0.172 10 0 BCAERN CCOCCOCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000056971773 134783951 /nfs/dbraw/zinc/78/39/51/134783951.db2.gz IZGDLILWBIZDOH-GHMZBOCLSA-N 0 0 245.319 0.723 10 0 BCAERN COCCOCC(=O)N[C@H](C)C1CC1 ZINC000060963313 134796287 /nfs/dbraw/zinc/79/62/87/134796287.db2.gz WWASOSICVOFSMV-MRVPVSSYSA-N 0 0 201.266 0.564 10 0 BCAERN CO[C@]1(C(=O)NC2CC(C)C2)CCOC1 ZINC000336071887 134855131 /nfs/dbraw/zinc/85/51/31/134855131.db2.gz MIOISGDVIFSVOZ-NWGYLPEXSA-N 0 0 213.277 0.707 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NC[C@H]2CCCO2)O1 ZINC000246089777 134876572 /nfs/dbraw/zinc/87/65/72/134876572.db2.gz UZURKXYOJCPDJF-BBBLOLIVSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H]1C[C@H]1C(=O)N[C@H]1CCCn2ncnc21 ZINC000246183042 134878756 /nfs/dbraw/zinc/87/87/56/134878756.db2.gz UGSPLJWKIANLQV-HLTSFMKQSA-N 0 0 220.276 0.885 10 0 BCAERN Cc1ccc([C@@H](C)NS(N)(=O)=O)o1 ZINC000074038417 134943090 /nfs/dbraw/zinc/94/30/90/134943090.db2.gz FLNKKNQWRGMJCU-ZCFIWIBFSA-N 0 0 204.251 0.442 10 0 BCAERN C[C@H]1OCCC[C@H]1C(=O)N(CCO)C1CC1 ZINC000189453662 134944669 /nfs/dbraw/zinc/94/46/69/134944669.db2.gz QVGLKDSNLCTATQ-MWLCHTKSSA-N 0 0 227.304 0.785 10 0 BCAERN CC[C@H](C)CC(=O)N1CCOC[C@H]1C(N)=O ZINC000189935731 134946607 /nfs/dbraw/zinc/94/66/07/134946607.db2.gz ARTLHKVCFSXWPE-IUCAKERBSA-N 0 0 228.292 0.135 10 0 BCAERN CS(=O)(=O)N[C@H]1COc2ccccc21 ZINC000070233010 134983936 /nfs/dbraw/zinc/98/39/36/134983936.db2.gz ICHREIQINKRKNN-QMMMGPOBSA-N 0 0 213.258 0.669 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)C[C@H](C)O1 ZINC000247518187 134984148 /nfs/dbraw/zinc/98/41/48/134984148.db2.gz KKYSGSNMIIIIKQ-LPEHRKFASA-N 0 0 240.303 0.148 10 0 BCAERN CCc1noc([C@H](C)N2C[C@@H](O)C[C@@H]2CO)n1 ZINC000249357530 135037389 /nfs/dbraw/zinc/03/73/89/135037389.db2.gz RSGHQFUEZDNSJW-YIZRAAEISA-N 0 0 241.291 0.121 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@H]1CCCOC1 ZINC000250663836 135056874 /nfs/dbraw/zinc/05/68/74/135056874.db2.gz RBQIKDZOUXMTTF-DCAQKATOSA-N 0 0 227.304 0.690 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCOC1 ZINC000250662502 135057265 /nfs/dbraw/zinc/05/72/65/135057265.db2.gz QMYNTBTWRRMKMY-GUBZILKMSA-N 0 0 228.292 0.236 10 0 BCAERN C[C@@H]1COC[C@@H](C)N1CC(=O)N(C)C1CC1 ZINC000077369976 135063425 /nfs/dbraw/zinc/06/34/25/135063425.db2.gz YOFMGBXZZPQUHN-NXEZZACHSA-N 0 0 226.320 0.716 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CC[C@H](O)[C@@H](C)C2)O1 ZINC000251684097 135075009 /nfs/dbraw/zinc/07/50/09/135075009.db2.gz NWOPNWAIQRGKEA-ZRUFSTJUSA-N 0 0 227.304 0.783 10 0 BCAERN COCCCNC(=O)NC[C@H]1CCCC[C@H]1O ZINC000077750640 135075640 /nfs/dbraw/zinc/07/56/40/135075640.db2.gz GFKNNBUNDVWRBC-GHMZBOCLSA-N 0 0 244.335 0.873 10 0 BCAERN Cc1cc(C(=O)CSC[C@@H](O)CO)c(C)[nH]1 ZINC000086661010 135093395 /nfs/dbraw/zinc/09/33/95/135093395.db2.gz ZGBYFXNMMRUIBN-VIFPVBQESA-N 0 0 243.328 0.901 10 0 BCAERN C[C@@H]1CN2CCCC[C@H]2C[N@@H+]1CCCO ZINC000252661498 135094278 /nfs/dbraw/zinc/09/42/78/135094278.db2.gz LHNKNYITSCLDGW-NEPJUHHUSA-N 0 0 212.337 0.927 10 0 BCAERN CN(CCC1CC1)C(=O)[C@@H]1COCCN1 ZINC000261536244 135108629 /nfs/dbraw/zinc/10/86/29/135108629.db2.gz QYGXMDGSTBQGIB-JTQLQIEISA-N 0 0 212.293 0.233 10 0 BCAERN CCCN(C)C(=O)[C@H]1NCCO[C@@H]1C ZINC000261937432 135113531 /nfs/dbraw/zinc/11/35/31/135113531.db2.gz MLKBSXFLXXHTGI-BDAKNGLRSA-N 0 0 200.282 0.232 10 0 BCAERN CN(CC1CC(O)C1)C(=O)[C@]1(C)CCCO1 ZINC000087230543 135113573 /nfs/dbraw/zinc/11/35/73/135113573.db2.gz DOSSYJJEHWAXGP-CBINBANVSA-N 0 0 227.304 0.785 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N1CCCN1 ZINC000262463430 135118905 /nfs/dbraw/zinc/11/89/05/135118905.db2.gz XKWCWJQNKIDFMF-UHFFFAOYSA-N 0 0 208.265 0.387 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N2CCC(=O)[C@H](C)C2)O1 ZINC000253285935 135126330 /nfs/dbraw/zinc/12/63/30/135126330.db2.gz OEDXJVRSBNSQMU-KKZNHRDASA-N 0 0 225.288 0.991 10 0 BCAERN C[C@H]1CN(Cc2noc(CN)n2)C[C@H]1C ZINC000261532030 135161592 /nfs/dbraw/zinc/16/15/92/135161592.db2.gz IURQOPYQWAZTNB-OCAPTIKFSA-N 0 0 210.281 0.616 10 0 BCAERN C[C@@H]1SCCN(Cc2noc(CN)n2)[C@H]1C ZINC000261532686 135163278 /nfs/dbraw/zinc/16/32/78/135163278.db2.gz CEYGGIIQWAVJHJ-YUMQZZPRSA-N 0 0 242.348 0.854 10 0 BCAERN C[C@H](NC(=O)[C@@H](N)C(F)(F)F)C1CC1 ZINC000261538622 135176122 /nfs/dbraw/zinc/17/61/22/135176122.db2.gz YSVJDIWOFONSSF-UJURSFKZSA-N 0 0 210.199 0.791 10 0 BCAERN C[C@@H](NC(=O)[C@@H](N)C(F)(F)F)C1CC1 ZINC000261538620 135176238 /nfs/dbraw/zinc/17/62/38/135176238.db2.gz YSVJDIWOFONSSF-INEUFUBQSA-N 0 0 210.199 0.791 10 0 BCAERN O=C(NCC1CC1)[C@@H]1CCNCC1(F)F ZINC000261539284 135177968 /nfs/dbraw/zinc/17/79/68/135177968.db2.gz CAVOFONMVBWAMS-QMMMGPOBSA-N 0 0 218.247 0.757 10 0 BCAERN O=C(NCC1CC1)[C@H]1CCNCC1(F)F ZINC000261539283 135178137 /nfs/dbraw/zinc/17/81/37/135178137.db2.gz CAVOFONMVBWAMS-MRVPVSSYSA-N 0 0 218.247 0.757 10 0 BCAERN CN(CC1CC1)C(=O)[C@H]1CC(F)(F)CN1 ZINC000261540254 135179339 /nfs/dbraw/zinc/17/93/39/135179339.db2.gz DWRGKRZJDGHATK-MRVPVSSYSA-N 0 0 218.247 0.852 10 0 BCAERN CCN(Cc1noc(CN)n1)C[C@@H]1CCCO1 ZINC000261544428 135185080 /nfs/dbraw/zinc/18/50/80/135185080.db2.gz YAJKADXMSPEDAB-VIFPVBQESA-N 0 0 240.307 0.529 10 0 BCAERN O=C(NCC(F)F)[C@@H]1CCNCC1(F)F ZINC000261544862 135186141 /nfs/dbraw/zinc/18/61/41/135186141.db2.gz JGMMVAHCNKMWQW-YFKPBYRVSA-N 0 0 228.189 0.613 10 0 BCAERN CN(C(=O)[C@@H]1CCNCC1(F)F)C1CC1 ZINC000261550056 135189213 /nfs/dbraw/zinc/18/92/13/135189213.db2.gz PFJZGDAETAVVHV-QMMMGPOBSA-N 0 0 218.247 0.852 10 0 BCAERN CC(C)NC(=O)NC[C@H]1CCC[C@H]1O ZINC000084231032 135193792 /nfs/dbraw/zinc/19/37/92/135193792.db2.gz CCBILVXQTOYLCE-RKDXNWHRSA-N 0 0 200.282 0.855 10 0 BCAERN O=C(CN1CC(O)(C2CC2)C1)N1CCCC1 ZINC000084377236 135215397 /nfs/dbraw/zinc/21/53/97/135215397.db2.gz CDJMCXHJUZJVKR-UHFFFAOYSA-N 0 0 224.304 0.066 10 0 BCAERN N[C@H](C(=O)NC[C@@H]1CCOC1)C(F)(F)F ZINC000261578573 135219757 /nfs/dbraw/zinc/21/97/57/135219757.db2.gz LSQXKMIIKVQZSI-NTSWFWBYSA-N 0 0 226.198 0.029 10 0 BCAERN C[C@@H]1C(=O)NCCCN1Cc1cnc(N)s1 ZINC000261583874 135225028 /nfs/dbraw/zinc/22/50/28/135225028.db2.gz PIFZABVLIQIVLC-SSDOTTSWSA-N 0 0 240.332 0.436 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H](N)C(F)(F)F)CCO1 ZINC000261595003 135235021 /nfs/dbraw/zinc/23/50/21/135235021.db2.gz XWMZJYXJMPCNBY-PHDIDXHHSA-N 0 0 226.198 0.123 10 0 BCAERN CN(CC(F)F)C(=O)[C@@H]1CC(F)(F)CN1 ZINC000261547021 135239014 /nfs/dbraw/zinc/23/90/14/135239014.db2.gz LONWEEMRMBLCFA-YFKPBYRVSA-N 0 0 228.189 0.707 10 0 BCAERN CC(C)CNC(=O)[C@H]1NCCO[C@@H]1C ZINC000261944287 135265607 /nfs/dbraw/zinc/26/56/07/135265607.db2.gz NJBRRJIXHLNBMO-BDAKNGLRSA-N 0 0 200.282 0.136 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)NCC(F)(F)F ZINC000261958261 135265688 /nfs/dbraw/zinc/26/56/88/135265688.db2.gz PEGMRERNRIJDNI-RITPCOANSA-N 0 0 226.198 0.042 10 0 BCAERN C[C@](C[NH3+])(NS(=O)(=O)c1ccco1)C1CC1 ZINC000262023646 135274119 /nfs/dbraw/zinc/27/41/19/135274119.db2.gz IZDTUQMZXFHYKR-SNVBAGLBSA-N 0 0 244.316 0.685 10 0 BCAERN C[C@H]1OCCN[C@@H]1C(=O)N1CCCCCC1 ZINC000262031878 135275242 /nfs/dbraw/zinc/27/52/42/135275242.db2.gz XPLVCXFSQPMGIM-MNOVXSKESA-N 0 0 226.320 0.766 10 0 BCAERN C[C@H](CC1CC1)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000262228875 135286132 /nfs/dbraw/zinc/28/61/32/135286132.db2.gz KBUPAORPQNJLNR-KKZNHRDASA-N 0 0 226.320 0.668 10 0 BCAERN CC1CC(NC(=O)[C@H]2NCCO[C@@H]2C)C1 ZINC000262243776 135286931 /nfs/dbraw/zinc/28/69/31/135286931.db2.gz LCNSSORYSZMHKJ-RGWUEKKESA-N 0 0 212.293 0.278 10 0 BCAERN CCC[C@H]([NH3+])C(=O)NC(CC)(CC)C(N)=O ZINC000262512341 135302984 /nfs/dbraw/zinc/30/29/84/135302984.db2.gz DQODSZGXBVTWHK-QMMMGPOBSA-N 0 0 229.324 0.274 10 0 BCAERN O=C(NC[C@@H]1CCCCO1)[C@@H]1CC(F)(F)CN1 ZINC000262727333 135315492 /nfs/dbraw/zinc/31/54/92/135315492.db2.gz BEVCNCFIXFCUGA-IUCAKERBSA-N 0 0 248.273 0.669 10 0 BCAERN Cc1nnc2c(N[C@H]3CCCNC3=O)nccn12 ZINC000079469741 135322610 /nfs/dbraw/zinc/32/26/10/135322610.db2.gz OQNUNVHIVDSLFC-QMMMGPOBSA-N 0 0 246.274 0.123 10 0 BCAERN O=C(NC1CCOCC1)[C@@H]1CC(F)(F)CN1 ZINC000262918648 135324068 /nfs/dbraw/zinc/32/40/68/135324068.db2.gz GRNICSVEPUCVPE-QMMMGPOBSA-N 0 0 234.246 0.279 10 0 BCAERN O=C(N[C@H]1CCCOC1)[C@H]1CC(F)(F)CN1 ZINC000263279492 135344702 /nfs/dbraw/zinc/34/47/02/135344702.db2.gz UBAUIZQZPVGWKZ-JGVFFNPUSA-N 0 0 234.246 0.279 10 0 BCAERN CCN(C)C(=O)N1CCC[C@H](O)CC1 ZINC000306600629 135375446 /nfs/dbraw/zinc/37/54/46/135375446.db2.gz ZZEGJVRGDTXVPY-VIFPVBQESA-N 0 0 200.282 0.905 10 0 BCAERN CN(C)C(=O)N1CC[C@@H](O)C(C)(C)C1 ZINC000306733287 135378219 /nfs/dbraw/zinc/37/82/19/135378219.db2.gz SWFYISSINRRZKC-MRVPVSSYSA-N 0 0 200.282 0.761 10 0 BCAERN CCC[C@@H]1C[C@H]1NC(=O)COCCOC ZINC000075373585 135390178 /nfs/dbraw/zinc/39/01/78/135390178.db2.gz UWPXEOPCNDNXHP-NXEZZACHSA-N 0 0 215.293 0.954 10 0 BCAERN C[C@H](O)[C@H]1CCN(C(=O)N2CCSCC2)C1 ZINC000334425982 135397322 /nfs/dbraw/zinc/39/73/22/135397322.db2.gz YENWNWLMIPCFDF-UWVGGRQHSA-N 0 0 244.360 0.858 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccncc1 ZINC000334284404 135399078 /nfs/dbraw/zinc/39/90/78/135399078.db2.gz FXNWSSNELKZDNP-WCBMZHEXSA-N 0 0 233.271 0.479 10 0 BCAERN C[C@@]1(NC(=O)[C@@H]2CNC(=O)C2)CC=CCC1 ZINC000335355873 135411586 /nfs/dbraw/zinc/41/15/86/135411586.db2.gz JALLYAAWBHKKIA-JOYOIKCWSA-N 0 0 222.288 0.738 10 0 BCAERN C[C@H]1CCN(C(=O)N2CCSCC2)[C@H]1CO ZINC000334453126 135414318 /nfs/dbraw/zinc/41/43/18/135414318.db2.gz LNHKVTVOITWBPT-UWVGGRQHSA-N 0 0 244.360 0.858 10 0 BCAERN Cc1nnc(NCCC(=O)N(C)C)s1 ZINC000083583932 135450995 /nfs/dbraw/zinc/45/09/95/135450995.db2.gz WPKKQQFRCCSNDX-UHFFFAOYSA-N 0 0 214.294 0.737 10 0 BCAERN CO[C@@]1(C(=O)NC[C@@H]2CCCO2)CCOC1 ZINC000352230255 135500271 /nfs/dbraw/zinc/50/02/71/135500271.db2.gz XGDPNQBFPOQVLE-ONGXEEELSA-N 0 0 229.276 0.087 10 0 BCAERN CC1=CCCN(C(=O)[C@H]2CNC(=O)C2)C1 ZINC000230877827 135561372 /nfs/dbraw/zinc/56/13/72/135561372.db2.gz UVNJAYISOQXWJN-SECBINFHSA-N 0 0 208.261 0.301 10 0 BCAERN O=C(c1ccoc1)N1C[C@@H](F)C[C@H]1CO ZINC000334628423 135797469 /nfs/dbraw/zinc/79/74/69/135797469.db2.gz PYNJHPASRNYJHQ-IUCAKERBSA-N 0 0 213.208 0.825 10 0 BCAERN Cc1c[nH]cc1C(=O)N1C[C@@H](F)C[C@@H]1CO ZINC000334629186 135797901 /nfs/dbraw/zinc/79/79/01/135797901.db2.gz SVGVWUBXIRIAHY-DTWKUNHWSA-N 0 0 226.251 0.868 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)C(C)(C)S(C)(=O)=O ZINC000344800824 135799589 /nfs/dbraw/zinc/79/95/89/135799589.db2.gz WLYDREHTHSEJLI-SFYZADRCSA-N 0 0 249.332 0.103 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)N(C)C1CC(O)C1 ZINC000335331921 136054007 /nfs/dbraw/zinc/05/40/07/136054007.db2.gz MUNHTHCWCGHQSV-NFTFJBJSSA-N 0 0 228.292 0.329 10 0 BCAERN CC[C@H]1CCN1S(=O)(=O)CC1(C)COC1 ZINC000335389699 136090030 /nfs/dbraw/zinc/09/00/30/136090030.db2.gz RZEZUXHURKTAKA-VIFPVBQESA-N 0 0 233.333 0.837 10 0 BCAERN CO[C@@]1(C(=O)N2CCC[C@H]2C)CCOC1 ZINC000336466009 397763539 /nfs/dbraw/zinc/76/35/39/397763539.db2.gz WUHAXHXLPMCYGU-KOLCDFICSA-N 0 0 213.277 0.803 10 0 BCAERN COCC[C@H](C)NC(=O)[C@H](C)COC ZINC000103391014 397779249 /nfs/dbraw/zinc/77/92/49/397779249.db2.gz NQZMZZUBXPENRK-BDAKNGLRSA-N 0 0 203.282 0.810 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000103393142 397779554 /nfs/dbraw/zinc/77/95/54/397779554.db2.gz DTNHKGTWWLKWFA-NXEZZACHSA-N 0 0 243.303 0.681 10 0 BCAERN CC(C)c1noc(N[C@H]2CCS(=O)(=O)C2)n1 ZINC000301339773 397788516 /nfs/dbraw/zinc/78/85/16/397788516.db2.gz PQTVACCSRSIHLV-ZETCQYMHSA-N 0 0 245.304 0.792 10 0 BCAERN CC[C@H](SC[C@@H](O)CO)C(=O)OC ZINC000177433692 397793946 /nfs/dbraw/zinc/79/39/46/397793946.db2.gz DKMXCEQAMFEFLV-BQBZGAKWSA-N 0 0 208.279 0.024 10 0 BCAERN O=C(Nc1ccncc1)[C@H]1CNC(=O)C1 ZINC000110358354 397812186 /nfs/dbraw/zinc/81/21/86/397812186.db2.gz XLIDBHWYGPIERQ-SSDOTTSWSA-N 0 0 205.217 0.156 10 0 BCAERN CCOCCN1CCN(C(=O)N(C)C)C[C@@H]1C ZINC000117282655 397932109 /nfs/dbraw/zinc/93/21/09/397932109.db2.gz MIVXAPYKXXXEIF-NSHDSACASA-N 0 0 243.351 0.711 10 0 BCAERN Cc1cnc(CNC[C@@H]2CN(C)CCO2)s1 ZINC000271325419 397965733 /nfs/dbraw/zinc/96/57/33/397965733.db2.gz DFLVOUCLPJVYNJ-SNVBAGLBSA-N 0 0 241.360 0.872 10 0 BCAERN CNC(=S)N[C@H]1COC[C@@H]1C(C)C ZINC000575460562 397944214 /nfs/dbraw/zinc/94/42/14/397944214.db2.gz GDMZZBPUWCRUQY-SFYZADRCSA-N 0 0 202.323 0.751 10 0 BCAERN O=C(CC[C@@H]1CCCO1)NCC1CC(O)C1 ZINC000084447390 397966742 /nfs/dbraw/zinc/96/67/42/397966742.db2.gz WLNBIQYEZDLSGV-ILDUYXDCSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@H]1CC[N@H+](Cc2cn[nH]c2)[C@@H]1C(=O)[O-] ZINC000307016318 397968962 /nfs/dbraw/zinc/96/89/62/397968962.db2.gz UYDOTMHNJCUDKK-CBAPKCEASA-N 0 0 209.249 0.705 10 0 BCAERN CCOC(=O)[C@H]1CCC(=O)[C@H]1C(=O)OCC ZINC000196346556 397956529 /nfs/dbraw/zinc/95/65/29/397956529.db2.gz HSRINSDQWXZVKU-CBAPKCEASA-N 0 0 228.244 0.708 10 0 BCAERN C[C@@H]1C[C@H](N2CN[C@H](C)C2=O)CS1 ZINC000307010596 397967900 /nfs/dbraw/zinc/96/79/00/397967900.db2.gz JVQIDPBYMBNDKH-PRJMDXOYSA-N 0 0 200.307 0.658 10 0 BCAERN C[C@@H]1C[C@H](C)[C@@H](C)[N@H+](C[C@H](O)C(=O)[O-])C1 ZINC000306868724 397926682 /nfs/dbraw/zinc/92/66/82/397926682.db2.gz QXPJERPNSANZSK-RGOKHQFPSA-N 0 0 215.293 0.798 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCC2(O)CCCC2)O1 ZINC000087924119 397992828 /nfs/dbraw/zinc/99/28/28/397992828.db2.gz JMNWYBNPVQDZME-VHSXEESVSA-N 0 0 227.304 0.975 10 0 BCAERN CCc1ccc([C@H](C)NC(=O)C(N)=O)cc1 ZINC000170314508 398012036 /nfs/dbraw/zinc/01/20/36/398012036.db2.gz RDPPGUKCWFKPDI-QMMMGPOBSA-N 0 0 220.272 0.912 10 0 BCAERN CSCC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000307409056 398049823 /nfs/dbraw/zinc/04/98/23/398049823.db2.gz GAFJUUGUHVWGLD-YUMQZZPRSA-N 0 0 203.307 0.579 10 0 BCAERN CSCC(=O)N1C[C@H](C)C[C@H](O)C1 ZINC000307409054 398049912 /nfs/dbraw/zinc/04/99/12/398049912.db2.gz GAFJUUGUHVWGLD-SFYZADRCSA-N 0 0 203.307 0.579 10 0 BCAERN N=C1NC(=O)[C@@]2(CCCSCC2)O1 ZINC000575518775 397974250 /nfs/dbraw/zinc/97/42/50/397974250.db2.gz UMYVJOPUTUVSLK-QMMMGPOBSA-N 0 0 200.263 0.723 10 0 BCAERN C=C(Cl)C(=O)N[C@@H]1C=CS(=O)(=O)C1 ZINC000307091679 397978919 /nfs/dbraw/zinc/97/89/19/397978919.db2.gz RCZWZXOZJAMSAT-ZCFIWIBFSA-N 0 0 221.665 0.166 10 0 BCAERN O[C@@H](c1cncs1)[C@H]1COCCN1 ZINC000575467002 397988533 /nfs/dbraw/zinc/98/85/33/397988533.db2.gz KFLDWMVKRRADGO-HTRCEHHLSA-N 0 0 200.263 0.165 10 0 BCAERN COC(=O)Cc1ccc(C2OCCO2)cn1 ZINC000216656109 398092673 /nfs/dbraw/zinc/09/26/73/398092673.db2.gz WOMXIDXFGDWDTK-UHFFFAOYSA-N 0 0 223.228 0.843 10 0 BCAERN NC(=O)[C@@H](O)c1cccc(O)c1Cl ZINC000307298293 398065203 /nfs/dbraw/zinc/06/52/03/398065203.db2.gz QOJJJOWISAFSNH-ZETCQYMHSA-N 0 0 201.609 0.564 10 0 BCAERN CCOC(=O)Cc1cc(N)c(O)c(N)c1 ZINC000575725733 398068859 /nfs/dbraw/zinc/06/88/59/398068859.db2.gz IGKPRGKJVVKYRV-UHFFFAOYSA-N 0 0 210.233 0.662 10 0 BCAERN CS(=O)(=O)CC[C@H]1CCCC[C@H]1O ZINC000043658390 398070149 /nfs/dbraw/zinc/07/01/49/398070149.db2.gz VMMOTYHVXQUKIV-RKDXNWHRSA-N 0 0 206.307 0.972 10 0 BCAERN Cc1nc(=NC(=O)[C@H]2CCC[NH2+][C@H]2C)s[n-]1 ZINC000384212305 398075842 /nfs/dbraw/zinc/07/58/42/398075842.db2.gz BVLLZIMHGWULIC-XPUUQOCRSA-N 0 0 240.332 0.595 10 0 BCAERN CCCc1cn(C(=O)N2CCOCC2)nn1 ZINC000584613943 398078103 /nfs/dbraw/zinc/07/81/03/398078103.db2.gz STXYXPQEPFUIKI-UHFFFAOYSA-N 0 0 224.264 0.531 10 0 BCAERN CC[C@@H](C)Nc1nnc(N[C@@H](C)CC)nn1 ZINC000584647901 398080893 /nfs/dbraw/zinc/08/08/93/398080893.db2.gz PWLUFGSNRGBHPM-OCAPTIKFSA-N 0 0 224.312 0.531 10 0 BCAERN CCC1(C(=O)N[C@@H]2CCC(=O)N[C@H]2C)CC1 ZINC000334749472 398087190 /nfs/dbraw/zinc/08/71/90/398087190.db2.gz ALRNRDGHTLIYQZ-DTWKUNHWSA-N 0 0 224.304 0.960 10 0 BCAERN O=C(NCC[C@@H]1CCCO1)[C@@H]1CC(F)(F)CN1 ZINC000645334079 398110713 /nfs/dbraw/zinc/11/07/13/398110713.db2.gz QRGBDMGLRIQCTP-IUCAKERBSA-N 0 0 248.273 0.669 10 0 BCAERN CC[C@H](Nc1cc(COC)ncn1)C(N)=O ZINC000310003227 398123989 /nfs/dbraw/zinc/12/39/89/398123989.db2.gz FNVHVIQGYNJPDP-QMMMGPOBSA-N 0 0 224.264 0.299 10 0 BCAERN CCc1cccc(OCC(=O)NC(N)=O)c1 ZINC000070236129 398128629 /nfs/dbraw/zinc/12/86/29/398128629.db2.gz FVRQCJYMKHDUKR-UHFFFAOYSA-N 0 0 222.244 0.823 10 0 BCAERN CC(C)CNc1ncc(N)cc1C(N)=O ZINC000042138411 167018146 /nfs/dbraw/zinc/01/81/46/167018146.db2.gz OXHWWHADAJZGIM-UHFFFAOYSA-N 0 0 208.265 0.831 10 0 BCAERN CC(C)NC(=O)CN1[C@H](C)COC[C@H]1C ZINC000120951812 167053227 /nfs/dbraw/zinc/05/32/27/167053227.db2.gz MSFNNSZQYLNBRH-NXEZZACHSA-N 0 0 214.309 0.620 10 0 BCAERN COC(=O)c1c(=O)[nH]c(C)nc1SC ZINC000017111469 173845333 /nfs/dbraw/zinc/84/53/33/173845333.db2.gz GLTWUHHYZUCPSW-UHFFFAOYSA-N 0 0 214.246 0.587 10 0 BCAERN Cc1ccc(N[C@H]2CCC(=O)N[C@@H]2C)nn1 ZINC000392983328 487559174 /nfs/dbraw/zinc/55/91/74/487559174.db2.gz MDHCHTLOTKDURQ-BDAKNGLRSA-N 0 0 220.276 0.286 10 0 BCAERN COC(=O)[C@@H]1COCCN1C(=O)C1CC(C)C1 ZINC000530762284 322892591 /nfs/dbraw/zinc/89/25/91/322892591.db2.gz AWZCQWRRUSNPRN-RTBKNWGFSA-N 0 0 241.287 0.433 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)C2(C)C)C1 ZINC000530762467 322892614 /nfs/dbraw/zinc/89/26/14/322892614.db2.gz VRIBAKIIFXAXMB-UHFFFAOYSA-N 0 0 224.304 0.770 10 0 BCAERN OC[C@H](O)CSCCOC[C@@H]1CCCO1 ZINC000530907212 322898253 /nfs/dbraw/zinc/89/82/53/322898253.db2.gz VNGROJZFQCYCNP-UWVGGRQHSA-N 0 0 236.333 0.268 10 0 BCAERN C[NH2+][C@@H](C)C(=O)NC[C@H](O)C(C)(C)C ZINC000324323865 487576342 /nfs/dbraw/zinc/57/63/42/487576342.db2.gz IOCREJVXPWKURS-YUMQZZPRSA-N 0 0 202.298 0.118 10 0 BCAERN CN1C[C@H](CNC(=O)NCC(C)(C)C)CC1=O ZINC000074904928 487591257 /nfs/dbraw/zinc/59/12/57/487591257.db2.gz BGWLVTISYZOIRP-VIFPVBQESA-N 0 0 241.335 0.810 10 0 BCAERN C[C@]1(C(=O)N[C@@H]2CCC[C@@H](O)C2)CCOC1 ZINC000680424685 487591491 /nfs/dbraw/zinc/59/14/91/487591491.db2.gz BADYXYGEQWZZIE-FOGDFJRCSA-N 0 0 227.304 0.833 10 0 BCAERN C[C@]1(C(=O)N[C@@H]2CCC[C@H](O)C2)CCOC1 ZINC000680424687 487591769 /nfs/dbraw/zinc/59/17/69/487591769.db2.gz BADYXYGEQWZZIE-SCVCMEIPSA-N 0 0 227.304 0.833 10 0 BCAERN CC(C)Oc1nc(NCCC(N)=O)ccc1N ZINC000036747110 167313019 /nfs/dbraw/zinc/31/30/19/167313019.db2.gz XUEQKJWWPQRYAI-UHFFFAOYSA-N 0 0 238.291 0.738 10 0 BCAERN CC1CC(C(=O)N2CCNC(=O)C[C@@H]2C)C1 ZINC000674684960 487606401 /nfs/dbraw/zinc/60/64/01/487606401.db2.gz OPANYRLGHOWUAH-KYHHOPLUSA-N 0 0 224.304 0.770 10 0 BCAERN CCN(CCC(=O)OC)C(=O)[C@@H](C)COC ZINC000103383807 487610789 /nfs/dbraw/zinc/61/07/89/487610789.db2.gz IPAGGFIEUJQZAD-VIFPVBQESA-N 0 0 231.292 0.681 10 0 BCAERN C[C@H](CNC(=O)[C@@H]1C[C@H]1C)N1CCOCC1 ZINC000046269807 409788978 /nfs/dbraw/zinc/78/89/78/409788978.db2.gz OZNMLIIELIHRBV-GMTAPVOTSA-N 0 0 226.320 0.479 10 0 BCAERN C[C@H](O)CN(C(=O)[C@@H]1OCC[C@@H]1C)C1CC1 ZINC000655370435 410017712 /nfs/dbraw/zinc/01/77/12/410017712.db2.gz LTBHRQKKRDIBFX-ATZCPNFKSA-N 0 0 227.304 0.783 10 0 BCAERN O=C(NC[C@@H]1Cc2ccccc21)[C@@H]1CNC(=O)C1 ZINC000110360804 410205048 /nfs/dbraw/zinc/20/50/48/410205048.db2.gz ZTMCZAWABVEFBB-QWRGUYRKSA-N 0 0 244.294 0.579 10 0 BCAERN CCC[C@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000128981656 410364841 /nfs/dbraw/zinc/36/48/41/410364841.db2.gz DLFOFWIBXPNNOC-IUCAKERBSA-N 0 0 230.308 0.729 10 0 BCAERN CCN(CC)C(=O)CN(C)CC(=O)OC(C)C ZINC000049856067 169746514 /nfs/dbraw/zinc/74/65/14/169746514.db2.gz KLVNJOUWFJYSIX-UHFFFAOYSA-N 0 0 244.335 0.738 10 0 BCAERN O=C([O-])[C@@H](C1CC1)[N@@H+]1CCN2CCC[C@@H]2C1 ZINC000227464398 487615597 /nfs/dbraw/zinc/61/55/97/487615597.db2.gz WGCOQVWCPHRDKP-GHMZBOCLSA-N 0 0 224.304 0.630 10 0 BCAERN CC(C)(C)OC(=O)N(CC(N)=[NH2+])CC(=O)[O-] ZINC000034457576 166642710 /nfs/dbraw/zinc/64/27/10/166642710.db2.gz QPPYXXSAVGAYPB-UHFFFAOYSA-N 0 0 231.252 0.244 10 0 BCAERN CC(C)(C)OC(=O)N1CC=C[C@@H](O)[C@@H]1CO ZINC000021987698 166645287 /nfs/dbraw/zinc/64/52/87/166645287.db2.gz YAODMORNKQPYHX-DTWKUNHWSA-N 0 0 229.276 0.515 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@H]2NC(=O)[C@@H]2C1 ZINC000091304864 166654928 /nfs/dbraw/zinc/65/49/28/166654928.db2.gz WSAIROQUSBKKFF-HTQZYQBOSA-N 0 0 226.276 0.742 10 0 BCAERN Cc1ccc(C(=O)N[C@H]2CCCNC2=O)cc1N ZINC000038676329 410761619 /nfs/dbraw/zinc/76/16/19/410761619.db2.gz YTNNYEYBKZCDEO-NSHDSACASA-N 0 0 247.298 0.586 10 0 BCAERN CC(C)C[NH2+]C1(C(=O)[O-])CCOCC1 ZINC000008698566 167003907 /nfs/dbraw/zinc/00/39/07/167003907.db2.gz RKFACOVCJHKFPJ-UHFFFAOYSA-N 0 0 201.266 0.866 10 0 BCAERN CC(C)NC(=O)CN(C)c1ccc(N)cn1 ZINC000042602936 167047580 /nfs/dbraw/zinc/04/75/80/167047580.db2.gz LHVQAYKADQFZLA-UHFFFAOYSA-N 0 0 222.292 0.625 10 0 BCAERN CC(C)NC(=O)Cn1cccc(O)c1=O ZINC000029469098 167064977 /nfs/dbraw/zinc/06/49/77/167064977.db2.gz QDVCSXBSGYPBIG-UHFFFAOYSA-N 0 0 210.233 0.079 10 0 BCAERN CC(C)NC(=O)N1C[C@@H](C)C[C@H](O)C1 ZINC000307331330 167071669 /nfs/dbraw/zinc/07/16/69/167071669.db2.gz OZXBTFHGCUXZHT-IUCAKERBSA-N 0 0 200.282 0.807 10 0 BCAERN CC(C)NC(=O)[C@@H](C)Oc1cccnc1N ZINC000026514934 167081072 /nfs/dbraw/zinc/08/10/72/167081072.db2.gz PVZOXISPDHOMDS-MRVPVSSYSA-N 0 0 223.276 0.956 10 0 BCAERN CC(C)NS(=O)(=O)Cc1nccn1C ZINC000095088627 167124475 /nfs/dbraw/zinc/12/44/75/167124475.db2.gz QUMWBGWILFCKDI-UHFFFAOYSA-N 0 0 217.294 0.248 10 0 BCAERN CC(C)OCC(=O)N[C@H](C)c1nncn1C ZINC000122127233 167191731 /nfs/dbraw/zinc/19/17/31/167191731.db2.gz AUQBFRFXOKSZNV-MRVPVSSYSA-N 0 0 226.280 0.417 10 0 BCAERN CC(C)OCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337792209 167201269 /nfs/dbraw/zinc/20/12/69/167201269.db2.gz UGTWHNOFDBOJDB-UWVGGRQHSA-N 0 0 242.319 0.585 10 0 BCAERN CC(C)OCC[NH+]1CCC(OCC(=O)[O-])CC1 ZINC000104387618 167233039 /nfs/dbraw/zinc/23/30/39/167233039.db2.gz NCWRBJIWODYICA-UHFFFAOYSA-N 0 0 245.319 0.977 10 0 BCAERN CC(C)Oc1ccc([C@@H](O)[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000077384546 167299757 /nfs/dbraw/zinc/29/97/57/167299757.db2.gz LPQMJQWVXMVMFX-GHMZBOCLSA-N 0 0 239.271 0.919 10 0 BCAERN CC(C)Oc1cccc(S(N)(=O)=O)c1O ZINC000095710805 167309036 /nfs/dbraw/zinc/30/90/36/167309036.db2.gz GDOVDCNPYAJIRX-UHFFFAOYSA-N 0 0 231.273 0.827 10 0 BCAERN CC(C)SCC[N@@H+]1CCC[C@@](O)(C(N)=O)C1 ZINC000367488515 167323681 /nfs/dbraw/zinc/32/36/81/167323681.db2.gz CBOKCXTUIXLPRZ-NSHDSACASA-N 0 0 246.376 0.440 10 0 BCAERN CC(C)[C@@H](C(=O)[O-])[NH+]1CCC(CC(N)=O)CC1 ZINC000042429812 167343948 /nfs/dbraw/zinc/34/39/48/167343948.db2.gz AGVFUWHWXWFUCS-NSHDSACASA-N 0 0 242.319 0.683 10 0 BCAERN CC(C)[C@@H](C)N(C)C(=O)[C@@H]1CNC(=O)C1 ZINC000110368023 167365376 /nfs/dbraw/zinc/36/53/76/167365376.db2.gz NCIQEATYGMTQKN-BDAKNGLRSA-N 0 0 212.293 0.625 10 0 BCAERN CC(C)[C@@H](C)NC(=O)N[C@H]1CCC(=O)N(C)C1 ZINC000122164250 167376680 /nfs/dbraw/zinc/37/66/80/167376680.db2.gz XWFHQTQFMBFCFB-ZJUUUORDSA-N 0 0 241.335 0.951 10 0 BCAERN CC(C)[C@@H](C)NC(=O)Nc1nccn(C)c1=O ZINC000182726548 167376901 /nfs/dbraw/zinc/37/69/01/167376901.db2.gz SZSNBSVQHNNOAC-MRVPVSSYSA-N 0 0 238.291 0.946 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1cccnc1N ZINC000050650873 167384103 /nfs/dbraw/zinc/38/41/03/167384103.db2.gz NILNHKLMAVQBPQ-MRVPVSSYSA-N 0 0 243.332 0.987 10 0 BCAERN CC(C)[C@@H](C)NS(=O)(=O)c1cn(C)nc1N ZINC000037471534 167384667 /nfs/dbraw/zinc/38/46/67/167384667.db2.gz NSMCUHKVPBLHJQ-SSDOTTSWSA-N 0 0 246.336 0.325 10 0 BCAERN CCN(CC)S(=O)(=O)c1cn(C)nc1N ZINC000037471421 169794235 /nfs/dbraw/zinc/79/42/35/169794235.db2.gz LGZWGZODCZWJOZ-UHFFFAOYSA-N 0 0 232.309 0.033 10 0 BCAERN OCc1ccnc(N2CCC[C@@H]2CO)c1 ZINC000042433381 411005352 /nfs/dbraw/zinc/00/53/52/411005352.db2.gz KBOUIMMSCRVAQS-SNVBAGLBSA-N 0 0 208.261 0.535 10 0 BCAERN CN(Cc1ccsc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110347084 411085971 /nfs/dbraw/zinc/08/59/71/411085971.db2.gz COFNXYSYFFUDOC-VIFPVBQESA-N 0 0 238.312 0.843 10 0 BCAERN CN(CC(F)(F)F)C(=O)[C@@H]1CNC(=O)C1 ZINC000110352915 411082550 /nfs/dbraw/zinc/08/25/50/411082550.db2.gz QAAYDKVBSLBLJB-YFKPBYRVSA-N 0 0 224.182 0.143 10 0 BCAERN O=C(NC[C@H]1Cc2ccccc21)[C@@H]1CNC(=O)C1 ZINC000110360801 411082611 /nfs/dbraw/zinc/08/26/11/411082611.db2.gz ZTMCZAWABVEFBB-MNOVXSKESA-N 0 0 244.294 0.579 10 0 BCAERN CCO[C@H]1CCCN(C(=O)[C@@H]2CNC(=O)C2)C1 ZINC000110356339 411083125 /nfs/dbraw/zinc/08/31/25/411083125.db2.gz AZLPCIWUUCDDGF-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN COc1cc(OC)nc(N2CCCCN2)n1 ZINC000400204233 411151237 /nfs/dbraw/zinc/15/12/37/411151237.db2.gz JHDRCVUQRJOKHB-UHFFFAOYSA-N 0 0 224.264 0.599 10 0 BCAERN C[C@@H](NC(=O)Cn1cnnn1)c1cccs1 ZINC000043545012 411122031 /nfs/dbraw/zinc/12/20/31/411122031.db2.gz JYHGUFIOFOASBD-SSDOTTSWSA-N 0 0 237.288 0.612 10 0 BCAERN COC(=O)[C@H]1NC[C@@]12CC2(Cl)Cl ZINC000521400762 411211968 /nfs/dbraw/zinc/21/19/68/411211968.db2.gz OTZWPQBIEGJLER-XINAWCOVSA-N 0 0 210.060 0.695 10 0 BCAERN CC(C)[C@@H](C)NC(=O)[C@@H](C)NS(C)(=O)=O ZINC000049037006 411223431 /nfs/dbraw/zinc/22/34/31/411223431.db2.gz VIWIXVXRNFNGHE-HTQZYQBOSA-N 0 0 236.337 0.085 10 0 BCAERN CC(=O)N1CCCO[C@H](c2cc(N)n[nH]2)C1 ZINC000616650209 411232132 /nfs/dbraw/zinc/23/21/32/411232132.db2.gz ABIRMIHPPRCLDZ-VIFPVBQESA-N 0 0 224.264 0.302 10 0 BCAERN CC(=O)N1CCCO[C@@H](c2cc(N)n[nH]2)C1 ZINC000616654390 411232466 /nfs/dbraw/zinc/23/24/66/411232466.db2.gz ABIRMIHPPRCLDZ-SECBINFHSA-N 0 0 224.264 0.302 10 0 BCAERN CC(C)(C)N1CC[NH2+]C[C@@H]1c1cc(N)n[nH]1 ZINC000616637504 411240250 /nfs/dbraw/zinc/24/02/50/411240250.db2.gz OBMCUEDWJCXSII-SECBINFHSA-N 0 0 223.324 0.737 10 0 BCAERN CCOC(=O)N1CCNC[C@@H]1c1cc(N)n[nH]1 ZINC000616637991 411241539 /nfs/dbraw/zinc/24/15/39/411241539.db2.gz UMEGPAALOFZBSX-MRVPVSSYSA-N 0 0 239.279 0.095 10 0 BCAERN CCOC(=O)N1CCNC[C@H]1c1cc(N)n[nH]1 ZINC000616638032 411241673 /nfs/dbraw/zinc/24/16/73/411241673.db2.gz UMEGPAALOFZBSX-QMMMGPOBSA-N 0 0 239.279 0.095 10 0 BCAERN CCOC(=O)N1CCN[C@@H](c2c[nH]nc2N)C1 ZINC000616633123 411241793 /nfs/dbraw/zinc/24/17/93/411241793.db2.gz JYUPUWRUHGHILP-MRVPVSSYSA-N 0 0 239.279 0.095 10 0 BCAERN Cc1nnc(CN2CCC[C@@]2(C)C(=O)[O-])[nH]1 ZINC000309402436 411242116 /nfs/dbraw/zinc/24/21/16/411242116.db2.gz VMJSOFUUVQSBCQ-JTQLQIEISA-N 0 0 224.264 0.552 10 0 BCAERN CCOC(=O)N1CCOC[C@H]1c1c[nH]nc1N ZINC000616641126 411242196 /nfs/dbraw/zinc/24/21/96/411242196.db2.gz AQVJPVAOGVWDIP-QMMMGPOBSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CC[C@H](c2c[nH]nc2N)C1 ZINC000616609810 411261283 /nfs/dbraw/zinc/26/12/83/411261283.db2.gz CKAKVDOFCLZXRE-LURJTMIESA-N 0 0 210.237 0.548 10 0 BCAERN COC(=O)N1CCOC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616659561 411261375 /nfs/dbraw/zinc/26/13/75/411261375.db2.gz BSXBLYNBJOTAMO-ZETCQYMHSA-N 0 0 240.263 0.174 10 0 BCAERN COC(=O)N1CCOCC[C@@H]1c1c[nH]nc1N ZINC000616658471 411261446 /nfs/dbraw/zinc/26/14/46/411261446.db2.gz LPBNFVXRQOLWNQ-MRVPVSSYSA-N 0 0 240.263 0.522 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1ccnc(N)c1 ZINC000616639912 411261530 /nfs/dbraw/zinc/26/15/30/411261530.db2.gz TYKJUNSSIUKOLP-VIFPVBQESA-N 0 0 237.259 0.804 10 0 BCAERN CCOC(=O)[C@@H]1CCCN(S(C)(=O)=O)CC1 ZINC000260409350 411300680 /nfs/dbraw/zinc/30/06/80/411300680.db2.gz CBIATGMXRYRAKW-SECBINFHSA-N 0 0 249.332 0.611 10 0 BCAERN CCN(C(=O)[C@H]1CNC(=O)C1)[C@H]1CCCOC1 ZINC000402639245 411306045 /nfs/dbraw/zinc/30/60/45/411306045.db2.gz DMMBIPYSIHQBKY-ZJUUUORDSA-N 0 0 240.303 0.150 10 0 BCAERN CC(C)(C)OC(=O)N1CC[C@]2(C1)OC[C@H]2O ZINC000261508455 411320864 /nfs/dbraw/zinc/32/08/64/411320864.db2.gz SPOCLUHBMKDJDW-LDYMZIIASA-N 0 0 229.276 0.757 10 0 BCAERN C[C@@]1(C(=O)[O-])CCC[N@@H+]1C[C@H]1COCCO1 ZINC000652480871 411252646 /nfs/dbraw/zinc/25/26/46/411252646.db2.gz UQGOXSMPUFTFAW-ONGXEEELSA-N 0 0 229.276 0.341 10 0 BCAERN COC(=O)N1CCOC[C@H]1c1c[nH]nc1N ZINC000616639705 411260860 /nfs/dbraw/zinc/26/08/60/411260860.db2.gz SLEAZJMUPVTIKU-ZETCQYMHSA-N 0 0 226.236 0.132 10 0 BCAERN COC(=O)N1CC[C@@H](c2c[nH]nc2N)C1 ZINC000616612379 411261067 /nfs/dbraw/zinc/26/10/67/411261067.db2.gz CKAKVDOFCLZXRE-ZCFIWIBFSA-N 0 0 210.237 0.548 10 0 BCAERN COC(=O)N1CC[C@@H](c2cc(N)n[nH]2)C1 ZINC000616612536 411261161 /nfs/dbraw/zinc/26/11/61/411261161.db2.gz FNUIPIGUYPHUGF-ZCFIWIBFSA-N 0 0 210.237 0.548 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CNC(=O)C2)[C@H](C)CO1 ZINC000403947459 411368349 /nfs/dbraw/zinc/36/83/49/411368349.db2.gz KRMIBFGPEYBYHL-KXUCPTDWSA-N 0 0 240.303 0.148 10 0 BCAERN C[C@@H]1C[C@@H]1C(=O)N1CC[C@H]2OCC[NH2+][C@@H]2C1 ZINC000403995733 411371372 /nfs/dbraw/zinc/37/13/72/411371372.db2.gz GFXLAJWWXDLYHH-LMLFDSFASA-N 0 0 224.304 0.232 10 0 BCAERN CC(C)n1nnnc1CN(C)[C@@H](C)CO ZINC000120513071 411333723 /nfs/dbraw/zinc/33/37/23/411333723.db2.gz BIBVSMTZHBACIN-QMMMGPOBSA-N 0 0 213.285 0.067 10 0 BCAERN CC1(CCNc2ncnc3nc[nH]c32)OCCO1 ZINC000302180102 168022611 /nfs/dbraw/zinc/02/26/11/168022611.db2.gz ZDUSSVYVLDUQGR-UHFFFAOYSA-N 0 0 249.274 0.918 10 0 BCAERN CC1(CS(=O)(=O)N2CC[C@H]2C2CC2)COC1 ZINC000336298137 168051303 /nfs/dbraw/zinc/05/13/03/168051303.db2.gz OLPWIMWZXFGABC-JTQLQIEISA-N 0 0 245.344 0.837 10 0 BCAERN CC1(NC(=O)Cn2ccc(N)n2)CCCC1 ZINC000050468133 168057272 /nfs/dbraw/zinc/05/72/72/168057272.db2.gz KVTAVDOGARTSMR-UHFFFAOYSA-N 0 0 222.292 0.914 10 0 BCAERN CC1=C(C(=O)[O-])C2(CC[NH+](C)CC2)OC1=O ZINC000039110829 168080165 /nfs/dbraw/zinc/08/01/65/168080165.db2.gz VQWUIZWWQWZXMZ-UHFFFAOYSA-N 0 0 225.244 0.409 10 0 BCAERN CC1=C(C)CN(C(=O)[C@@H]2CNC(=O)C2)CC1 ZINC000280201086 168081978 /nfs/dbraw/zinc/08/19/78/168081978.db2.gz IYFCVUDESUCUJT-JTQLQIEISA-N 0 0 222.288 0.691 10 0 BCAERN CC1=NO[C@@](C)(CNC(=O)[C@H]2CCCO2)C1 ZINC000064555522 168136430 /nfs/dbraw/zinc/13/64/30/168136430.db2.gz JKLKEVYCIOMGKO-MWLCHTKSSA-N 0 0 226.276 0.837 10 0 BCAERN C[C@H]([NH3+])C(=O)NC1(C(=O)[O-])CCC(C)CC1 ZINC000040481533 168161454 /nfs/dbraw/zinc/16/14/54/168161454.db2.gz GRJANSHIPVHNFL-KAIZJQOQSA-N 0 0 228.292 0.483 10 0 BCAERN CC1CCN(C(=O)N(C)[C@@H]2COC[C@H]2O)CC1 ZINC000329087877 168171768 /nfs/dbraw/zinc/17/17/68/168171768.db2.gz VMJLUTQGHRIENF-GHMZBOCLSA-N 0 0 242.319 0.530 10 0 BCAERN CC1CCN(C(=O)N2CCOC[C@H](O)C2)CC1 ZINC000335243097 168173823 /nfs/dbraw/zinc/17/38/23/168173823.db2.gz ZVIRQXXDWXXSHT-LLVKDONJSA-N 0 0 242.319 0.531 10 0 BCAERN CCC(=O)NCCCc1nnc(N)s1 ZINC000020205991 168229052 /nfs/dbraw/zinc/22/90/52/168229052.db2.gz GXECWATZGGLPOB-UHFFFAOYSA-N 0 0 214.294 0.579 10 0 BCAERN CCC(=O)N[C@@H]1CCCn2nc(C)nc21 ZINC000081588347 168237550 /nfs/dbraw/zinc/23/75/50/168237550.db2.gz IBAYKSHMHSWGBQ-MRVPVSSYSA-N 0 0 208.265 0.948 10 0 BCAERN CC1CCN(C(=O)N[C@@H]2CCNC2=O)CC1 ZINC000657032116 411393825 /nfs/dbraw/zinc/39/38/25/411393825.db2.gz QNQSOXNFBDINBM-SECBINFHSA-N 0 0 225.292 0.316 10 0 BCAERN CCN(CCO)C(=O)c1cc(F)ccc1N ZINC000037895329 169851701 /nfs/dbraw/zinc/85/17/01/169851701.db2.gz YKHVTHUWHYXZKX-UHFFFAOYSA-N 0 0 226.251 0.862 10 0 BCAERN CCN(C)C(=O)CNc1nccnc1C(C)C ZINC000413240879 411406600 /nfs/dbraw/zinc/40/66/00/411406600.db2.gz XKHQYYPZDWBNNA-UHFFFAOYSA-N 0 0 236.319 1.490 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC[C@]12CCOC2=O ZINC000186535798 411410391 /nfs/dbraw/zinc/41/03/91/411410391.db2.gz FXMGNSUBXNHQJN-BXKDBHETSA-N 0 0 241.287 0.577 10 0 BCAERN COC(=O)N1CCCOC[C@H]1C(C)=O ZINC000616648937 411411195 /nfs/dbraw/zinc/41/11/95/411411195.db2.gz HNAOEWMOVNNCEY-QMMMGPOBSA-N 0 0 201.222 0.433 10 0 BCAERN COC(=O)[C@@H]1COCCCN1C(C)C ZINC000616648195 411411600 /nfs/dbraw/zinc/41/16/00/411411600.db2.gz AKCBJTNCEGNGQF-VIFPVBQESA-N 0 0 201.266 0.659 10 0 BCAERN CCO[C@H]1CCCN(Cc2noc(CN)n2)C1 ZINC000305918232 411427316 /nfs/dbraw/zinc/42/73/16/411427316.db2.gz GMTAVDHKHMLUHQ-VIFPVBQESA-N 0 0 240.307 0.529 10 0 BCAERN Cn1ccc([C@H](O)[C@H]2CSCCO2)n1 ZINC000231970920 411434496 /nfs/dbraw/zinc/43/44/96/411434496.db2.gz VZELPSHGFFIVIR-BDAKNGLRSA-N 0 0 214.290 0.586 10 0 BCAERN CCN(C[C@]1(C)O[C@H](C)CC1=O)C(C)=O ZINC000211852866 169899578 /nfs/dbraw/zinc/89/95/78/169899578.db2.gz KKHIQUZPUUVUHI-KCJUWKMLSA-N 0 0 213.277 0.991 10 0 BCAERN CCC[C@H](NC(=O)[C@H]1CCC[C@H]([NH3+])C1)C(=O)[O-] ZINC000070577160 411447984 /nfs/dbraw/zinc/44/79/84/411447984.db2.gz ZMQMXSUZAMGDJU-GUBZILKMSA-N 0 0 242.319 0.873 10 0 BCAERN O=C1NCC[C@H]1NCc1cccc2c1OCCO2 ZINC000657522768 411540886 /nfs/dbraw/zinc/54/08/86/411540886.db2.gz CZTVZSMGPWYJCZ-SNVBAGLBSA-N 0 0 248.282 0.436 10 0 BCAERN CCNC(=O)C1CN(C(=O)[C@H]2CC[C@@H](C)O2)C1 ZINC000119422516 170044066 /nfs/dbraw/zinc/04/40/66/170044066.db2.gz JQRZYVRJMIZQGK-PSASIEDQSA-N 0 0 240.303 0.148 10 0 BCAERN CCNC(=O)CN(C)c1ccc(N)cc1F ZINC000049726806 170055499 /nfs/dbraw/zinc/05/54/99/170055499.db2.gz LHZXFWYSGZLJBB-UHFFFAOYSA-N 0 0 225.267 0.980 10 0 BCAERN CCNC(=O)CN(C)c1ccc(F)cc1CO ZINC000049727679 170055778 /nfs/dbraw/zinc/05/57/78/170055778.db2.gz CMTULMWPARWPBI-UHFFFAOYSA-N 0 0 240.278 0.890 10 0 BCAERN CCNC(=O)CN(CC)C(=O)N[C@H]1C[C@@H]1C ZINC000103516647 170056153 /nfs/dbraw/zinc/05/61/53/170056153.db2.gz SWOHNYZEYWNKCW-IUCAKERBSA-N 0 0 227.308 0.562 10 0 BCAERN CCNC(=O)CN(CC)C(=O)[C@H](C)COC ZINC000103370385 170056881 /nfs/dbraw/zinc/05/68/81/170056881.db2.gz UEUFIMZVBCEQOM-SECBINFHSA-N 0 0 230.308 0.254 10 0 BCAERN CCNC(=O)CN1C(=O)c2cccc(N)c2C1=O ZINC000019391879 170058547 /nfs/dbraw/zinc/05/85/47/170058547.db2.gz NVACTIAYRQLZFY-UHFFFAOYSA-N 0 0 247.254 0.001 10 0 BCAERN CCNC(=O)CNC(=O)c1cccc(N)c1C ZINC000036780148 170063463 /nfs/dbraw/zinc/06/34/63/170063463.db2.gz DBYSDBIUKIQZEO-UHFFFAOYSA-N 0 0 235.287 0.443 10 0 BCAERN CCNC(=O)CN[C@@H]1COc2cc(O)ccc21 ZINC000036780461 170066076 /nfs/dbraw/zinc/06/60/76/170066076.db2.gz MMHQWEYMBOSSES-SNVBAGLBSA-N 0 0 236.271 0.551 10 0 BCAERN CCNC(=O)CNc1cc(C)c(C)nn1 ZINC000302304795 170066284 /nfs/dbraw/zinc/06/62/84/170066284.db2.gz NWEDUQVQIGQRIA-UHFFFAOYSA-N 0 0 208.265 0.641 10 0 BCAERN CCNC(=O)COc1cc(CO)ccc1OC ZINC000020032306 170067367 /nfs/dbraw/zinc/06/73/67/170067367.db2.gz HQVNPLKXRIIVLY-UHFFFAOYSA-N 0 0 239.271 0.702 10 0 BCAERN CCNC(=O)CNc1ncnc(Cl)c1N ZINC000062362786 170067700 /nfs/dbraw/zinc/06/77/00/170067700.db2.gz PCYXIXMGKHMFAG-UHFFFAOYSA-N 0 0 229.671 0.260 10 0 BCAERN CCNC(=O)[C@H](C)[N@H+](CC)CCC(=O)[O-] ZINC000038025093 170092653 /nfs/dbraw/zinc/09/26/53/170092653.db2.gz AWIVUFICMOVCCP-QMMMGPOBSA-N 0 0 216.281 0.308 10 0 BCAERN CCNC(=O)[C@H](C)Oc1ccc(C)nc1N ZINC000050440989 170096715 /nfs/dbraw/zinc/09/67/15/170096715.db2.gz PHPGKXDCFVOUFW-QMMMGPOBSA-N 0 0 223.276 0.876 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N1C[C@H](C(=O)[O-])[C@H](C)C1 ZINC000104212931 170107263 /nfs/dbraw/zinc/10/72/63/170107263.db2.gz BNHNRXAZMDJVND-BDAKNGLRSA-N 0 0 242.319 0.554 10 0 BCAERN CC[NH2+]C(C)(C)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000061297446 170107824 /nfs/dbraw/zinc/10/78/24/170107824.db2.gz YGNFPVNOJJUFDU-SECBINFHSA-N 0 0 244.335 0.990 10 0 BCAERN CCNC1=NS(=O)(=O)c2cc(F)ccc2N1 ZINC000003816582 170108825 /nfs/dbraw/zinc/10/88/25/170108825.db2.gz DVSNVHUODBAGDK-UHFFFAOYSA-N 0 0 243.263 0.905 10 0 BCAERN CC[NH2+]CCCNC(=O)CC(C)(C)CC(=O)[O-] ZINC000061827219 170112975 /nfs/dbraw/zinc/11/29/75/170112975.db2.gz DOLKJOGGIKVCKL-UHFFFAOYSA-N 0 0 244.335 0.993 10 0 BCAERN CC[NH2+]C[C@@H](C)C(=O)N(CC)[C@H](C)CC(=O)[O-] ZINC000061268475 170117863 /nfs/dbraw/zinc/11/78/63/170117863.db2.gz BSSGDRBJIPLKTL-NXEZZACHSA-N 0 0 244.335 0.944 10 0 BCAERN CCNS(=O)(=O)C1[C@@H](C)COC[C@@H]1C ZINC000095091606 170133008 /nfs/dbraw/zinc/13/30/08/170133008.db2.gz HUHFJOQZHLIAJB-YUMQZZPRSA-N 0 0 221.322 0.597 10 0 BCAERN CCNS(=O)(=O)N[C@H]1COc2ccccc21 ZINC000172452061 170136219 /nfs/dbraw/zinc/13/62/19/170136219.db2.gz DZKJOFLABMWJBI-VIFPVBQESA-N 0 0 242.300 0.564 10 0 BCAERN CCNS(=O)(=O)[C@H](C)c1nccn1C ZINC000095091581 170136409 /nfs/dbraw/zinc/13/64/09/170136409.db2.gz LPNGKORDYSJEDB-SSDOTTSWSA-N 0 0 217.294 0.420 10 0 BCAERN CCNS(=O)(=O)c1ccc(C)cc1N ZINC000037054724 170137086 /nfs/dbraw/zinc/13/70/86/170137086.db2.gz SWCKPWBJLAIWSU-UHFFFAOYSA-N 0 0 214.290 0.875 10 0 BCAERN CC[NH2+][C@@H](C)CC(=O)N(CC(=O)[O-])CC1CC1 ZINC000061273337 170138849 /nfs/dbraw/zinc/13/88/49/170138849.db2.gz GEUVLXBAULLJFP-VIFPVBQESA-N 0 0 242.319 0.698 10 0 BCAERN CC[NH2+][C@H](C)CC(=O)N[C@@H](C(=O)[O-])C(C)(C)C ZINC000061273296 170157189 /nfs/dbraw/zinc/15/71/89/170157189.db2.gz WXBVTTHGQUOEQE-SCZZXKLOSA-N 0 0 244.335 0.990 10 0 BCAERN CCN[C@H](CCOCCCOC)C(=O)OCC ZINC000062542279 170161597 /nfs/dbraw/zinc/16/15/97/170161597.db2.gz SEDKZDQEYLOQGE-LLVKDONJSA-N 0 0 247.335 0.971 10 0 BCAERN CC[NH2+][C@H](COc1ccccc1CO)C(=O)[O-] ZINC000104338093 170162345 /nfs/dbraw/zinc/16/23/45/170162345.db2.gz DSYLDAAIPDSLJB-SNVBAGLBSA-N 0 0 239.271 0.620 10 0 BCAERN CCN[C@H](c1cncnc1)c1cnccn1 ZINC000052887240 170165204 /nfs/dbraw/zinc/16/52/04/170165204.db2.gz NBPCBKWDYYVLCB-LLVKDONJSA-N 0 0 215.260 0.966 10 0 BCAERN CCNc1snnc1Cn1ncccc1=O ZINC000061404845 170178795 /nfs/dbraw/zinc/17/87/95/170178795.db2.gz JYPYMQHQHYXCAR-UHFFFAOYSA-N 0 0 237.288 0.575 10 0 BCAERN CCNc1snnc1CN1CCC[C@@H](O)C1 ZINC000050817173 170178930 /nfs/dbraw/zinc/17/89/30/170178930.db2.gz NBVGKYUYUPQISB-MRVPVSSYSA-N 0 0 242.348 0.927 10 0 BCAERN CCOC(=O)C=C1NC[C@@](C)(O)[C@@H]1CC ZINC000039101699 170183197 /nfs/dbraw/zinc/18/31/97/170183197.db2.gz ZIYVTNGOWWBDEV-DLUQNTDMSA-N 0 0 213.277 0.814 10 0 BCAERN CCOC(=O)C(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000042898751 170184697 /nfs/dbraw/zinc/18/46/97/170184697.db2.gz IQCXBVQGAPKMBB-UHFFFAOYSA-N 0 0 249.222 0.763 10 0 BCAERN CCOC(=O)C(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000042898672 170185100 /nfs/dbraw/zinc/18/51/00/170185100.db2.gz SQYLWGFVZJRMKW-UHFFFAOYSA-N 0 0 234.211 0.602 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@@H]1CCC(=O)N1 ZINC000238852489 170185316 /nfs/dbraw/zinc/18/53/16/170185316.db2.gz GHAHXXGLSSQZAH-ZETCQYMHSA-N 0 0 243.259 0.007 10 0 BCAERN CCOC(=O)C(C(=O)OCC)[C@@H]1CCOC1 ZINC000095936067 170185374 /nfs/dbraw/zinc/18/53/74/170185374.db2.gz JNNCSDJSRLHXKM-MRVPVSSYSA-N 0 0 230.260 0.765 10 0 BCAERN CCOC(=O)C(F)(F)C(=O)N1CCOCC1 ZINC000238856648 170188111 /nfs/dbraw/zinc/18/81/11/170188111.db2.gz WSOOGYNVYIVTGS-UHFFFAOYSA-N 0 0 237.202 0.044 10 0 BCAERN CCOC(=O)CC[N@H+](C)CCC(=O)NC1CC1 ZINC000054050547 170203650 /nfs/dbraw/zinc/20/36/50/170203650.db2.gz RYCBEOOURHNGSZ-UHFFFAOYSA-N 0 0 242.319 0.540 10 0 BCAERN CCOC(=O)CCn1c(N)nc(C)cc1=O ZINC000025493016 170212193 /nfs/dbraw/zinc/21/21/93/170212193.db2.gz KLGDINMPAZFBNP-UHFFFAOYSA-N 0 0 225.248 0.087 10 0 BCAERN CCOC(=O)CN(C(C)C)[C@H](C)C(N)=O ZINC000050055581 170213419 /nfs/dbraw/zinc/21/34/19/170213419.db2.gz LBJSACIWGRYTCC-MRVPVSSYSA-N 0 0 216.281 0.134 10 0 BCAERN CCOC(=O)CN(C)CCC(N)=S ZINC000019834951 170214534 /nfs/dbraw/zinc/21/45/34/170214534.db2.gz CTTPRJZFLDYANR-UHFFFAOYSA-N 0 0 204.295 0.158 10 0 BCAERN CCOC(=O)CN(C)[C@H](C)CC(=O)OC ZINC000050067151 170216021 /nfs/dbraw/zinc/21/60/21/170216021.db2.gz KNBPBRVGVPOUGB-MRVPVSSYSA-N 0 0 217.265 0.433 10 0 BCAERN CCOC(=O)CN(CCNC(C)=O)C(C)C ZINC000050055753 170216757 /nfs/dbraw/zinc/21/67/57/170216757.db2.gz UZZYFPOHDGOKEB-UHFFFAOYSA-N 0 0 230.308 0.396 10 0 BCAERN CCOC(=O)CN(CCOC)C(=O)CC(C)=O ZINC000037839364 170217904 /nfs/dbraw/zinc/21/79/04/170217904.db2.gz NJLXBVLNSFWWLY-UHFFFAOYSA-N 0 0 245.275 0.004 10 0 BCAERN CCOC(=O)CN1C(=O)C(CC)(CC)C1=O ZINC000029134289 170218118 /nfs/dbraw/zinc/21/81/18/170218118.db2.gz YSFRIAUSHABUBW-UHFFFAOYSA-N 0 0 227.260 0.725 10 0 BCAERN CCOC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116408052 170221278 /nfs/dbraw/zinc/22/12/78/170221278.db2.gz DRZFRDUYPFLZAX-JTQLQIEISA-N 0 0 237.303 0.773 10 0 BCAERN CCOC(=O)CNC(=O)Nc1cc(C)nn1C ZINC000035321360 170222860 /nfs/dbraw/zinc/22/28/60/170222860.db2.gz ORSONJVKOJIZMM-UHFFFAOYSA-N 0 0 240.263 0.413 10 0 BCAERN CCOC(=O)CNC[C@H]1CCCOC1 ZINC000038045639 170225630 /nfs/dbraw/zinc/22/56/30/170225630.db2.gz PFNCJYRNDZEFHE-SECBINFHSA-N 0 0 201.266 0.566 10 0 BCAERN CCOC(=O)Cc1cc(Cl)nc(N)n1 ZINC000095911157 170235380 /nfs/dbraw/zinc/23/53/80/170235380.db2.gz RDRQWXSOLDQRKJ-UHFFFAOYSA-N 0 0 215.640 0.818 10 0 BCAERN CCOC(=O)Cc1cncc(O)c1C=O ZINC000095773913 170235813 /nfs/dbraw/zinc/23/58/13/170235813.db2.gz COSFRKXPTGEYKJ-UHFFFAOYSA-N 0 0 209.201 0.705 10 0 BCAERN CCOC(=O)Cn1nc(C)c(C=O)c1C ZINC000036868060 170237502 /nfs/dbraw/zinc/23/75/02/170237502.db2.gz UWZMNYIYHNRFIO-UHFFFAOYSA-N 0 0 210.233 0.876 10 0 BCAERN CCOC(=O)[C@@H](C)Sc1nncn1N ZINC000001942637 170248526 /nfs/dbraw/zinc/24/85/26/170248526.db2.gz MOCJKZGGTQRMDF-RXMQYKEDSA-N 0 0 216.266 0.036 10 0 BCAERN CCOC(=O)[C@@H](C)n1ncc(C)cc1=O ZINC000115475894 170249822 /nfs/dbraw/zinc/24/98/22/170249822.db2.gz DYCPOHVCMCFCJK-MRVPVSSYSA-N 0 0 210.233 0.676 10 0 BCAERN CCOC(=O)[C@@H](CCO)C(=O)C(F)(F)F ZINC000075885181 170251263 /nfs/dbraw/zinc/25/12/63/170251263.db2.gz RNCRPWNTWRGSSE-YFKPBYRVSA-N 0 0 228.166 0.680 10 0 BCAERN CCOC(=O)[C@@H](N)CC1(OC)CCC1 ZINC000390822099 170252284 /nfs/dbraw/zinc/25/22/84/170252284.db2.gz CMKLXWHPKOZUHR-QMMMGPOBSA-N 0 0 201.266 0.836 10 0 BCAERN CCOC(=O)[C@@H](N)CCOCC(C)C ZINC000062544321 170252894 /nfs/dbraw/zinc/25/28/94/170252894.db2.gz ONEHGXLUINIQRB-VIFPVBQESA-N 0 0 203.282 0.940 10 0 BCAERN CCOC(=O)[C@@H](N)Cc1cccnc1OC ZINC000044355623 170253850 /nfs/dbraw/zinc/25/38/50/170253850.db2.gz AJWMIOQIBPZBBO-VIFPVBQESA-N 0 0 224.260 0.523 10 0 BCAERN CCOC(=O)[C@@H]1CCCC[C@]12NC(=O)NC2=O ZINC000005856930 170256940 /nfs/dbraw/zinc/25/69/40/170256940.db2.gz HSLTZBCHVYFTBO-CPCISQLKSA-N 0 0 240.259 0.318 10 0 BCAERN CCOC(=O)[C@H]1c2ccncc2NC1=O ZINC000039408179 170257003 /nfs/dbraw/zinc/25/70/03/170257003.db2.gz FBDCETBEVSLMRD-QMMMGPOBSA-N 0 0 206.201 0.680 10 0 BCAERN CCOC(=O)[C@@H]1CCN(C(=O)OC)CC1=O ZINC000039019823 170259131 /nfs/dbraw/zinc/25/91/31/170259131.db2.gz PTKLDHADMDDGDN-SSDOTTSWSA-N 0 0 229.232 0.207 10 0 BCAERN CCOC(=O)[C@@H]1N[C@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]21 ZINC000169805940 170260351 /nfs/dbraw/zinc/26/03/51/170260351.db2.gz JJQYWHISCWGHHN-CIQUZCHMSA-N 0 0 241.287 0.430 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)C(=O)NC(C)(C)C ZINC000049372652 170267980 /nfs/dbraw/zinc/26/79/80/170267980.db2.gz JYGLRLAFHRJJHE-IUCAKERBSA-N 0 0 244.335 0.831 10 0 BCAERN CCOC(=O)[C@H](C)n1ncn2cccc2c1=O ZINC000004100288 170271010 /nfs/dbraw/zinc/27/10/10/170271010.db2.gz ZAHQZEUBRUBTNH-QMMMGPOBSA-N 0 0 235.243 0.620 10 0 BCAERN CCOC(=O)[C@H](N)Cc1cncn1CC ZINC000044365855 170276025 /nfs/dbraw/zinc/27/60/25/170276025.db2.gz MGWQWEOZISMBPF-SECBINFHSA-N 0 0 211.265 0.336 10 0 BCAERN CCOC(=O)[C@H](NCC1CC1)[C@H]1CCOC1 ZINC000037968214 170277283 /nfs/dbraw/zinc/27/72/83/170277283.db2.gz JVPIRUWZYKOEID-WDEREUQCSA-N 0 0 227.304 0.954 10 0 BCAERN CCOC(=O)[C@H](NCC1CC1)[C@@H]1CCOC1 ZINC000037968212 170277540 /nfs/dbraw/zinc/27/75/40/170277540.db2.gz JVPIRUWZYKOEID-GHMZBOCLSA-N 0 0 227.304 0.954 10 0 BCAERN CCOC(=O)[C@H](O)[C@@H]1COC(C)(C)O1 ZINC000021996151 170278369 /nfs/dbraw/zinc/27/83/69/170278369.db2.gz HTZGTIDNENEORY-NKWVEPMBSA-N 0 0 204.222 0.062 10 0 BCAERN CCOC(=O)[C@H]1CC(=O)[C@H](C)N1C(=O)OCC ZINC000098181410 170279283 /nfs/dbraw/zinc/27/92/83/170279283.db2.gz SEELXQWIIUINCX-JGVFFNPUSA-N 0 0 243.259 0.738 10 0 BCAERN CCOC(=O)[C@H]1CCCN(C(N)=S)C1 ZINC000039124924 170279849 /nfs/dbraw/zinc/27/98/49/170279849.db2.gz NQXFTVUTQZFHQE-ZETCQYMHSA-N 0 0 216.306 0.505 10 0 BCAERN CCOC(=O)[C@H]1NC[C@H](O)c2cc(O)ccc21 ZINC000031771477 170282940 /nfs/dbraw/zinc/28/29/40/170282940.db2.gz OAYKONALAFMHSQ-QWRGUYRKSA-N 0 0 237.255 0.633 10 0 BCAERN CCOC(=O)c1noc2nc[nH]c(=O)c21 ZINC000106123452 170287205 /nfs/dbraw/zinc/28/72/05/170287205.db2.gz GPQJWGBTSRFUNJ-UHFFFAOYSA-N 0 0 209.161 0.039 10 0 BCAERN CCOC(=O)c1c(N)nc(SC)n1C ZINC000039206369 170289040 /nfs/dbraw/zinc/28/90/40/170289040.db2.gz IJSCFYGADAXOIR-UHFFFAOYSA-N 0 0 215.278 0.901 10 0 BCAERN CCOC(=O)c1cc(C(=O)N[C@@H]2C[C@@H]2C)on1 ZINC000346146162 170290426 /nfs/dbraw/zinc/29/04/26/170290426.db2.gz HICQISGJZITUGT-NKWVEPMBSA-N 0 0 238.243 0.990 10 0 BCAERN CCOC(=O)c1cc(C=O)nc(N(C)C)n1 ZINC000095757184 170291456 /nfs/dbraw/zinc/29/14/56/170291456.db2.gz IQMRLZQASHTZAH-UHFFFAOYSA-N 0 0 223.232 0.532 10 0 BCAERN CCOC(=O)c1cc(Cl)nnc1N ZINC000145394436 170292114 /nfs/dbraw/zinc/29/21/14/170292114.db2.gz MNDSXVIOHQUROW-UHFFFAOYSA-N 0 0 201.613 0.889 10 0 BCAERN CCOC(=O)c1ccc(NS(N)(=O)=O)cc1 ZINC000013488099 170296732 /nfs/dbraw/zinc/29/67/32/170296732.db2.gz BFNJRKXOXAHHQG-UHFFFAOYSA-N 0 0 244.272 0.479 10 0 BCAERN CCOC(=O)c1ccc(NC[C@H](O)CO)cc1 ZINC000041570548 170296931 /nfs/dbraw/zinc/29/69/31/170296931.db2.gz ASCDCPAWHPUGMN-NSHDSACASA-N 0 0 239.271 0.628 10 0 BCAERN CCOC(=O)c1cnc(CCOC)nc1N ZINC000058039703 170301729 /nfs/dbraw/zinc/30/17/29/170301729.db2.gz DOLYFHDOZLDRMA-UHFFFAOYSA-N 0 0 225.248 0.424 10 0 BCAERN CCOC(=O)c1cnc(C)c(O)c1CO ZINC000039109045 170301885 /nfs/dbraw/zinc/30/18/85/170301885.db2.gz AJCFBWXUGRKHNO-UHFFFAOYSA-N 0 0 211.217 0.765 10 0 BCAERN CCOC(=O)c1c[nH]nc1N1CCOCC1 ZINC000259849673 170301944 /nfs/dbraw/zinc/30/19/44/170301944.db2.gz ZICSYZMJWZTHGL-UHFFFAOYSA-N 0 0 225.248 0.423 10 0 BCAERN CCOC(=O)c1cnc2cc(CO)nn2c1 ZINC000079033841 170302631 /nfs/dbraw/zinc/30/26/31/170302631.db2.gz SXXOBMAAZHADHC-UHFFFAOYSA-N 0 0 221.216 0.398 10 0 BCAERN CCOC(=O)c1cnn(C)c1NC(=O)CC ZINC000082254527 170303877 /nfs/dbraw/zinc/30/38/77/170303877.db2.gz WLGUGWRPBDCMHY-UHFFFAOYSA-N 0 0 225.248 0.945 10 0 BCAERN CCOC(=O)c1ncn(-c2cnoc2)c1N ZINC000061685753 170308826 /nfs/dbraw/zinc/30/88/26/170308826.db2.gz JKACJBQSBBHLLJ-UHFFFAOYSA-N 0 0 222.204 0.619 10 0 BCAERN CCOC(=O)c1nnnn1Cc1ccccc1 ZINC000039278988 170309386 /nfs/dbraw/zinc/30/93/86/170309386.db2.gz BUYFXNQLAQQSEN-UHFFFAOYSA-N 0 0 232.243 0.898 10 0 BCAERN CCOCCC(=O)N[C@H]1CCC(=O)N[C@H]1C ZINC000337797433 170362305 /nfs/dbraw/zinc/36/23/05/170362305.db2.gz XBOIECDJJQFIGO-IUCAKERBSA-N 0 0 228.292 0.196 10 0 BCAERN CCOCCCC(=O)N1C[C@@H](OC)C[C@H]1CO ZINC000310140528 170364514 /nfs/dbraw/zinc/36/45/14/170364514.db2.gz MXBOPDBKCIFVRV-QWRGUYRKSA-N 0 0 245.319 0.411 10 0 BCAERN CCOCCCNC(=O)CNCc1ccco1 ZINC000005980112 170377429 /nfs/dbraw/zinc/37/74/29/170377429.db2.gz BMHLABYWADWZMN-UHFFFAOYSA-N 0 0 240.303 0.912 10 0 BCAERN CCOC(=O)c1cnc(N[C@H]2C[C@@H]2C)cn1 ZINC000381411452 411706130 /nfs/dbraw/zinc/70/61/30/411706130.db2.gz USYUGBKBZNZEBE-YUMQZZPRSA-N 0 0 221.260 1.474 10 0 BCAERN CCO[C@H]1C[C@@](O)(C(F)(F)F)NC1=O ZINC000039099943 170510173 /nfs/dbraw/zinc/51/01/73/170510173.db2.gz ZUHVLAMNMFMKLF-UJURSFKZSA-N 0 0 213.155 0.162 10 0 BCAERN OC1CC(Nc2ccc(Br)nn2)C1 ZINC000575456217 411686148 /nfs/dbraw/zinc/68/61/48/411686148.db2.gz GDKIBHNZUSXZIB-UHFFFAOYSA-N 0 0 244.092 1.174 10 0 BCAERN O[C@H]1CCC[C@H](Nc2ccc3nncn3n2)C1 ZINC000614307491 411697324 /nfs/dbraw/zinc/69/73/24/411697324.db2.gz MEKVORQLYMDXPK-IUCAKERBSA-N 0 0 233.275 0.840 10 0 BCAERN Cc1nc(N[C@@H]2C[C@@H]2C)nc(N(C)C)n1 ZINC000336750165 411769151 /nfs/dbraw/zinc/76/91/51/411769151.db2.gz FSDYMRWMIHZUPI-POYBYMJQSA-N 0 0 207.281 1.066 10 0 BCAERN O=C1NCC[C@H]1Nc1ncnc2ccccc21 ZINC000664133289 411864361 /nfs/dbraw/zinc/86/43/61/411864361.db2.gz RKBFUGZCDDXMCU-SNVBAGLBSA-N 0 0 228.255 0.930 10 0 BCAERN CCc1nc(C)cc(N[C@@H]2CCNC2=O)n1 ZINC000664132878 411864853 /nfs/dbraw/zinc/86/48/53/411864853.db2.gz ANSOGYNEQNOBHF-MRVPVSSYSA-N 0 0 220.276 0.648 10 0 BCAERN O=C1NCC[C@H]1Nc1ccc(C(F)(F)F)nn1 ZINC000664133156 411864922 /nfs/dbraw/zinc/86/49/22/411864922.db2.gz DFYNLHDQXZSSOE-RXMQYKEDSA-N 0 0 246.192 0.796 10 0 BCAERN Cc1noc(CCCN2CCOC[C@@H]2CO)n1 ZINC000661561534 411802541 /nfs/dbraw/zinc/80/25/41/411802541.db2.gz LYMVDGNABUPKJW-JTQLQIEISA-N 0 0 241.291 0.004 10 0 BCAERN CCCc1nccnc1NC[C@H]1CNC(=O)C1 ZINC000664012587 411813253 /nfs/dbraw/zinc/81/32/53/411813253.db2.gz UKJAKXJSRJBAFR-SECBINFHSA-N 0 0 234.303 0.977 10 0 BCAERN C[C@@H](CO)Nc1nc(F)ncc1Cl ZINC000575519694 411821135 /nfs/dbraw/zinc/82/11/35/411821135.db2.gz RMXJRDXDQCTTDZ-BYPYZUCNSA-N 0 0 205.620 1.062 10 0 BCAERN C[C@@H](Nc1ccc(Br)nn1)[C@H](C)O ZINC000575556031 411829797 /nfs/dbraw/zinc/82/97/97/411829797.db2.gz FUOWYDWDIPUZCD-RITPCOANSA-N 0 0 246.108 1.420 10 0 BCAERN CC[C@@H](C)NC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000336603618 170742411 /nfs/dbraw/zinc/74/24/11/170742411.db2.gz OJBNNEXQZJGRDF-LDYMZIIASA-N 0 0 243.307 0.857 10 0 BCAERN CC(=O)N1CCO[C@@H](c2ccnc(N)c2)C1 ZINC000616646962 411855661 /nfs/dbraw/zinc/85/56/61/411855661.db2.gz QGBIKRBALSHFDY-SNVBAGLBSA-N 0 0 221.260 0.584 10 0 BCAERN CC(=O)OCc1ccc(-c2nnc(N)o2)o1 ZINC000584625031 411856976 /nfs/dbraw/zinc/85/69/76/411856976.db2.gz WCCHMAJROCAPFI-UHFFFAOYSA-N 0 0 223.188 0.975 10 0 BCAERN CCN1CCCOC[C@@H]1c1c[nH]nc1N ZINC000616646736 411858636 /nfs/dbraw/zinc/85/86/36/411858636.db2.gz VCSYJNMRHFWLPM-SECBINFHSA-N 0 0 210.281 0.775 10 0 BCAERN CC(C)n1c(N)nnc1S[C@H]1CCNC1=O ZINC000381499894 411885615 /nfs/dbraw/zinc/88/56/15/411885615.db2.gz CLXLRFSWDIHVGF-LURJTMIESA-N 0 0 241.320 0.422 10 0 BCAERN CC1CC(C(=O)NCc2cncnc2N)C1 ZINC000381565010 411894497 /nfs/dbraw/zinc/89/44/97/411894497.db2.gz RYWFOMUKTWGQDQ-UHFFFAOYSA-N 0 0 220.276 0.721 10 0 BCAERN CCc1cc(=O)n(-c2ccc(N)nc2)[nH]1 ZINC000584880270 411896903 /nfs/dbraw/zinc/89/69/03/411896903.db2.gz KPOIVXWUVAAWDC-UHFFFAOYSA-N 0 0 204.233 1.167 10 0 BCAERN CCn1c(C)nnc1CSc1nc(N)n[nH]1 ZINC000336685486 411900863 /nfs/dbraw/zinc/90/08/63/411900863.db2.gz UGJWOUWJJYLTIS-UHFFFAOYSA-N 0 0 239.308 0.599 10 0 BCAERN CC[C@@H](C)[C@H](N)C(=O)/N=c1/sccn1C ZINC000236996436 170793597 /nfs/dbraw/zinc/79/35/97/170793597.db2.gz KXTBNAMNYHSFFC-HVBZNLCISA-N 0 0 227.333 0.887 10 0 BCAERN Nc1cccnc1C(=O)N[C@@H]1CCC[C@@H](O)C1 ZINC000132358767 411910458 /nfs/dbraw/zinc/91/04/58/411910458.db2.gz LDUWIZKROPUEGL-RKDXNWHRSA-N 0 0 235.287 0.697 10 0 BCAERN CC[C@@H](CO)NC(=O)C1CCN(C(C)=O)CC1 ZINC000035113921 170836377 /nfs/dbraw/zinc/83/63/77/170836377.db2.gz VLZPPAIJWRCQHX-NSHDSACASA-N 0 0 242.319 0.132 10 0 BCAERN CS(=O)(=O)N1CCC[C@@H](c2c[nH]nc2N)C1 ZINC000616621027 411872517 /nfs/dbraw/zinc/87/25/17/411872517.db2.gz ZICMFISYANEWPN-SSDOTTSWSA-N 0 0 244.320 0.131 10 0 BCAERN CS[C@@H]1CC[C@H]1N=c1nc(N)[nH]s1 ZINC000575454539 411874506 /nfs/dbraw/zinc/87/45/06/411874506.db2.gz QWWYQKKOVQNNEZ-RFZPGFLSSA-N 0 0 216.335 0.848 10 0 BCAERN C[C@@H](CF)Nc1cc(Br)nc(N)n1 ZINC000575572289 411880433 /nfs/dbraw/zinc/88/04/33/411880433.db2.gz NOWNJVKSLKSURQ-BYPYZUCNSA-N 0 0 249.087 1.013 10 0 BCAERN NC(=O)N1CCCC[C@H]1c1c[nH]nc1N ZINC000616616579 411971666 /nfs/dbraw/zinc/97/16/66/411971666.db2.gz ZGCISZKJLWGSOU-ZETCQYMHSA-N 0 0 209.253 0.598 10 0 BCAERN NC(=O)N1CCC[C@H](n2ccc(N)n2)CC1 ZINC000616630433 411972687 /nfs/dbraw/zinc/97/26/87/411972687.db2.gz XQURRAWCPHPFFI-QMMMGPOBSA-N 0 0 223.280 0.571 10 0 BCAERN NC(=O)N1CCCC[C@@H]1c1cc(N)n[nH]1 ZINC000616615225 411974899 /nfs/dbraw/zinc/97/48/99/411974899.db2.gz HOJQTTPVYJWMDL-SSDOTTSWSA-N 0 0 209.253 0.598 10 0 BCAERN Nc1cc([C@@H]2COCCN2CCO)ccn1 ZINC000616640587 411946172 /nfs/dbraw/zinc/94/61/72/411946172.db2.gz IBWVHAJYMGJWFZ-JTQLQIEISA-N 0 0 223.276 0.029 10 0 BCAERN Cn1ncc(-n2ccc(N)n2)c1Br ZINC000575460615 411954183 /nfs/dbraw/zinc/95/41/83/411954183.db2.gz IKUWPTIGRURDLL-UHFFFAOYSA-N 0 0 242.080 0.951 10 0 BCAERN Nc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)C2)cn1 ZINC000637928537 411955325 /nfs/dbraw/zinc/95/53/25/411955325.db2.gz QZLULRJXCCVFAW-NXEZZACHSA-N 0 0 235.287 0.697 10 0 BCAERN Nc1nnc(S[C@@H]2CC[C@@H]2O)s1 ZINC000575462502 411957410 /nfs/dbraw/zinc/95/74/10/411957410.db2.gz BMSNZKNFCGWLNH-IUYQGCFVSA-N 0 0 203.292 0.736 10 0 BCAERN Nc1nnc(CN2CC[C@H](F)C2)s1 ZINC000575518447 411960488 /nfs/dbraw/zinc/96/04/88/411960488.db2.gz WRIIKAQXAQHWRY-YFKPBYRVSA-N 0 0 202.258 0.664 10 0 BCAERN Cc1cc(CO)cc(N2CCC[C@@H]2CO)n1 ZINC000133985163 412023258 /nfs/dbraw/zinc/02/32/58/412023258.db2.gz QWIIKJHRJWNDJX-LLVKDONJSA-N 0 0 222.288 0.843 10 0 BCAERN CCC[C@H]([NH2+][C@@H]1CCCN(C)C1=O)C(=O)[O-] ZINC000662206845 412026305 /nfs/dbraw/zinc/02/63/05/412026305.db2.gz WPYCTFWDWRYVNM-BDAKNGLRSA-N 0 0 228.292 0.450 10 0 BCAERN CC[C@@H]1CC[C@@H]([C@@H]2CC(=O)N(C)C2=O)O1 ZINC000039101532 171041567 /nfs/dbraw/zinc/04/15/67/171041567.db2.gz GVRROVQXRLPTJL-VGMNWLOBSA-N 0 0 211.261 0.949 10 0 BCAERN CC[C@@H]1CN(C(=O)N(C)CC(=O)[O-])CC[N@@H+]1C ZINC000104349883 171065878 /nfs/dbraw/zinc/06/58/78/171065878.db2.gz WPZMNPAGCJFBLU-SECBINFHSA-N 0 0 243.307 0.149 10 0 BCAERN CC[C@@H]1CN(C(=O)[C@@H]2CC[C@@H](C)O2)C[C@@H]1O ZINC000340805508 171068153 /nfs/dbraw/zinc/06/81/53/171068153.db2.gz UZXSLPNGRSOPRZ-ZNSHCXBVSA-N 0 0 227.304 0.783 10 0 BCAERN CC[C@@](C)(O)CNC(=O)[C@]1(OC)CCOC1 ZINC000356333742 171181694 /nfs/dbraw/zinc/18/16/94/171181694.db2.gz RJKBIPAXSLTDFY-MNOVXSKESA-N 0 0 231.292 0.069 10 0 BCAERN CC[C@H](C)C(=O)N[C@H]1CCC(=O)N[C@@H]1C ZINC000337779090 171253827 /nfs/dbraw/zinc/25/38/27/171253827.db2.gz LBDMULUXSCZCEX-YIZRAAEISA-N 0 0 212.293 0.816 10 0 BCAERN CC[C@H](C)CC(=O)N1CCC[C@](O)(C(N)=O)C1 ZINC000375774063 171258272 /nfs/dbraw/zinc/25/82/72/171258272.db2.gz MSOXRQVWDRXHPV-JOYOIKCWSA-N 0 0 242.319 0.261 10 0 BCAERN CC[C@H](C)CN(C)C(=O)c1nc(N)n[nH]1 ZINC000055164723 171273018 /nfs/dbraw/zinc/27/30/18/171273018.db2.gz RTCKBKQLGQFTIN-LURJTMIESA-N 0 0 211.269 0.505 10 0 BCAERN CC[C@H](C)N(C)C(=O)NC[C@@H]1CN(C)CCO1 ZINC000105281516 171302618 /nfs/dbraw/zinc/30/26/18/171302618.db2.gz AZUBYMREIDLBHC-WDEREUQCSA-N 0 0 243.351 0.757 10 0 BCAERN CC[C@H](C)N(CC)C(=O)c1nc(N)n[nH]1 ZINC000055164718 171312711 /nfs/dbraw/zinc/31/27/11/171312711.db2.gz NWJNQYUJULYUCS-LURJTMIESA-N 0 0 211.269 0.648 10 0 BCAERN CC[C@H](C)[N@@H+]1CCCN(CC(=O)[O-])CC1 ZINC000061146442 171317620 /nfs/dbraw/zinc/31/76/20/171317620.db2.gz XRHQSKPANWYSRR-JTQLQIEISA-N 0 0 214.309 0.877 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+]CCCC(=O)[O-] ZINC000038014512 171322325 /nfs/dbraw/zinc/32/23/25/171322325.db2.gz HYWZWBQXZMSRES-VIFPVBQESA-N 0 0 230.308 0.746 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+][C@H](C)C(=O)N(C)C ZINC000038014864 171322555 /nfs/dbraw/zinc/32/25/55/171322555.db2.gz KKZLQVRZGINEBG-VHSXEESVSA-N 0 0 243.351 0.358 10 0 BCAERN CC[C@H](C)NC(=O)CC[NH2+][C@H](C)C(=O)NC ZINC000038014660 171322579 /nfs/dbraw/zinc/32/25/79/171322579.db2.gz MREDBEXXVKETCF-DTWKUNHWSA-N 0 0 229.324 0.015 10 0 BCAERN CC[C@H](C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000012175865 171330606 /nfs/dbraw/zinc/33/06/06/171330606.db2.gz ONSZMORFQQIWCM-WCBMZHEXSA-N 0 0 248.348 0.661 10 0 BCAERN CC[C@H](C)[NH2+][C@@]1(C(=O)[O-])CCN(C)C1 ZINC000061991655 171347459 /nfs/dbraw/zinc/34/74/59/171347459.db2.gz HGACTOZDSIMFPT-WPRPVWTQSA-N 0 0 200.282 0.533 10 0 BCAERN CC[C@H](C)Oc1ncc(N)cc1C(N)=O ZINC000042139975 171356911 /nfs/dbraw/zinc/35/69/11/171356911.db2.gz DXSWXFGZMONTDH-LURJTMIESA-N 0 0 209.249 0.940 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(CC)CCO ZINC000037809368 171369997 /nfs/dbraw/zinc/36/99/97/171369997.db2.gz AKIAXORMPLDEAG-DTWKUNHWSA-N 0 0 202.298 0.201 10 0 BCAERN CC[C@H](C)[C@@H](NC(N)=O)C(=O)Nc1cn[nH]c1 ZINC000035238760 171373514 /nfs/dbraw/zinc/37/35/14/171373514.db2.gz HWJXKEAGJCIDRK-POYBYMJQSA-N 0 0 239.279 0.431 10 0 BCAERN CC[C@H](C)[C@H](C)NC(=O)[C@@H](C)N1CC[NH2+]CC1 ZINC000042574429 171387274 /nfs/dbraw/zinc/38/72/74/171387274.db2.gz KJFLPUSSBXTOIZ-SDDRHHMPSA-N 0 0 241.379 0.831 10 0 BCAERN CC[C@H](CCO)NC(=O)[C@]1(OC)CCOC1 ZINC000356353766 171427940 /nfs/dbraw/zinc/42/79/40/171427940.db2.gz ASVYHZQTMMWJFG-KOLCDFICSA-N 0 0 231.292 0.069 10 0 BCAERN CC(=O)N1CCC[C@H](Nc2cc[nH]n2)C1 ZINC000616621461 412154944 /nfs/dbraw/zinc/15/49/44/412154944.db2.gz OOILHWCCGTYGII-VIFPVBQESA-N 0 0 208.265 0.833 10 0 BCAERN CC(=O)N1CCO[C@@H](Nc2cc[nH]n2)CC1 ZINC000616666067 412157827 /nfs/dbraw/zinc/15/78/27/412157827.db2.gz FQTGHAQHTSZFBI-SNVBAGLBSA-N 0 0 224.264 0.417 10 0 BCAERN CC[C@H](O)COc1c(N)cc(CO)cc1OC ZINC000040352341 171579282 /nfs/dbraw/zinc/57/92/82/171579282.db2.gz YPRFRIHPALGYBL-VIFPVBQESA-N 0 0 241.287 0.919 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000218937718 412275586 /nfs/dbraw/zinc/27/55/86/412275586.db2.gz YMAXZXDCPBWGDY-IVZWLZJFSA-N 0 0 242.319 0.826 10 0 BCAERN O=C([C@@H]1CC(F)(F)CN1)N1CC[C@@H]2C[C@@H]2C1 ZINC000662706808 412277509 /nfs/dbraw/zinc/27/75/09/412277509.db2.gz WVPPMUDPZWTLAC-HLTSFMKQSA-N 0 0 230.258 0.852 10 0 BCAERN NC(=O)N1CCC[C@H](Nc2cc[nH]n2)C1 ZINC000616621525 412289366 /nfs/dbraw/zinc/28/93/66/412289366.db2.gz RBKMSIKGNOFYQB-ZETCQYMHSA-N 0 0 209.253 0.365 10 0 BCAERN C[NH2+][C@H](CC(C)(C)C)C(=O)N[C@@H]1CCNC1=O ZINC000662585596 412230438 /nfs/dbraw/zinc/23/04/38/412230438.db2.gz AHBHRWJZTYIPRP-RKDXNWHRSA-N 0 0 241.335 0.015 10 0 BCAERN Nc1cccnc1C(=O)NC[C@@H]1CCCC[C@@H]1O ZINC000132742116 412238403 /nfs/dbraw/zinc/23/84/03/412238403.db2.gz LTCXVWRAJKGWJJ-ONGXEEELSA-N 0 0 249.314 0.945 10 0 BCAERN CC(C)c1nccnc1NC[C@](C)(O)CO ZINC000413258028 412323526 /nfs/dbraw/zinc/32/35/26/412323526.db2.gz BTNBJMYQSJQUPM-NSHDSACASA-N 0 0 225.292 0.755 10 0 BCAERN CC[C@H]1C[C@@H](C)C2(C1)C(=O)NC(=O)NC2=O ZINC000005954518 171675488 /nfs/dbraw/zinc/67/54/88/171675488.db2.gz CLPHVPMJFDXEQG-RQJHMYQMSA-N 0 0 224.260 0.795 10 0 BCAERN C[C@@H](NC(=O)[C@H]1COCCN1)c1cscn1 ZINC000662857035 412326668 /nfs/dbraw/zinc/32/66/68/412326668.db2.gz BZQWLRHOESVSEQ-HTQZYQBOSA-N 0 0 241.316 0.309 10 0 BCAERN COC(=O)N1CCO[C@@H](Nc2cc[nH]n2)CC1 ZINC000616663537 412333676 /nfs/dbraw/zinc/33/36/76/412333676.db2.gz RWYSNBLUCODEIH-SECBINFHSA-N 0 0 240.263 0.636 10 0 BCAERN O=C(NCC1=CCCC1)[C@H]1COCCN1 ZINC000662916726 412344998 /nfs/dbraw/zinc/34/49/98/412344998.db2.gz WFRDQPNPNYYQHM-SNVBAGLBSA-N 0 0 210.277 0.201 10 0 BCAERN CC[C@]1(c2ccc(N)cc2)C=C(N)C(=O)NC1=O ZINC000105647152 171725728 /nfs/dbraw/zinc/72/57/28/171725728.db2.gz LMXRTVBYDVCPQA-CYBMUJFWSA-N 0 0 245.282 0.416 10 0 BCAERN NC(=O)c1ccc(N[C@@H]2CCC[C@@H](O)C2)nn1 ZINC000608752703 412294941 /nfs/dbraw/zinc/29/49/41/412294941.db2.gz KZEAPXBYECIDRT-HTQZYQBOSA-N 0 0 236.275 0.291 10 0 BCAERN Nc1cnc(F)nc1NC1CSC1 ZINC000575464602 412303015 /nfs/dbraw/zinc/30/30/15/412303015.db2.gz IIAZFVDODKGGJH-UHFFFAOYSA-N 0 0 200.242 0.725 10 0 BCAERN Nc1cnc(Cl)nc1NC1CSC1 ZINC000575586346 412303403 /nfs/dbraw/zinc/30/34/03/412303403.db2.gz YKNDYDPKFKXWLJ-UHFFFAOYSA-N 0 0 216.697 1.240 10 0 BCAERN CCc1cc(C[C@@H]2CC[C@H](C(=O)[O-])[NH2+]2)n(C)n1 ZINC000083129515 171758789 /nfs/dbraw/zinc/75/87/89/171758789.db2.gz OXLRNSVVJWKJAD-GXSJLCMTSA-N 0 0 237.303 0.730 10 0 BCAERN CCc1cc(S(N)(=O)=O)ccc1OC ZINC000071519307 171773448 /nfs/dbraw/zinc/77/34/48/171773448.db2.gz OAEHFSYFUFKVEM-UHFFFAOYSA-N 0 0 215.274 0.905 10 0 BCAERN CCc1ccccc1CN1CCOC[C@@H]1C(N)=O ZINC000189311364 171879650 /nfs/dbraw/zinc/87/96/50/171879650.db2.gz ZHGKKXCWPKQEBN-CYBMUJFWSA-N 0 0 248.326 0.935 10 0 BCAERN CCc1n[nH]c(C(=O)N[C@@H]2C[C@H]2C)c1N ZINC000052268486 171936232 /nfs/dbraw/zinc/93/62/32/171936232.db2.gz YTDUOJWHSDXFCN-IYSWYEEDSA-N 0 0 208.265 0.693 10 0 BCAERN CCc1ncc([C@@H]2NCCc3nc[nH]c32)cn1 ZINC000065433414 172023713 /nfs/dbraw/zinc/02/37/13/172023713.db2.gz DHLRPPQQCDMQHQ-NSHDSACASA-N 0 0 229.287 0.997 10 0 BCAERN CCc1nccn1[C@H]1CCCN(CC(N)=O)C1 ZINC000105896462 172029705 /nfs/dbraw/zinc/02/97/05/172029705.db2.gz OEDAOLKKGPMTOS-JTQLQIEISA-N 0 0 236.319 0.568 10 0 BCAERN CCc1nnnn1-c1cc(N)ccc1F ZINC000036335797 172068708 /nfs/dbraw/zinc/06/87/08/172068708.db2.gz JNKRXLGXZWLAPZ-UHFFFAOYSA-N 0 0 207.212 0.946 10 0 BCAERN CCc1nnnn1-c1ccc(F)c(N)c1 ZINC000036335805 172068906 /nfs/dbraw/zinc/06/89/06/172068906.db2.gz SYHIOXSWQAUXSQ-UHFFFAOYSA-N 0 0 207.212 0.946 10 0 BCAERN CCc1noc(CN(C)CCC(=O)OC)n1 ZINC000050067853 172083047 /nfs/dbraw/zinc/08/30/47/172083047.db2.gz WCPQUSAWHKLTKS-UHFFFAOYSA-N 0 0 227.264 0.627 10 0 BCAERN CCc1noc([C@@H](N)Cc2c[nH]cn2)n1 ZINC000020564696 172090293 /nfs/dbraw/zinc/09/02/93/172090293.db2.gz RWTMOAKXDXIIRH-ZETCQYMHSA-N 0 0 207.237 0.598 10 0 BCAERN CCc1nsc(N2C[C@H](OC)C[C@H]2CO)n1 ZINC000375259385 172105299 /nfs/dbraw/zinc/10/52/99/172105299.db2.gz XSEYIWDDYXHWAC-JGVFFNPUSA-N 0 0 243.332 0.687 10 0 BCAERN CCn1c(C)nnc1CN(CCO)CC1CC1 ZINC000336699023 172138530 /nfs/dbraw/zinc/13/85/30/172138530.db2.gz KTTBHRGUOYYBTF-UHFFFAOYSA-N 0 0 238.335 0.811 10 0 BCAERN CCn1cc(-c2cc[nH]c(=NN)n2)cn1 ZINC000002538075 172148873 /nfs/dbraw/zinc/14/88/73/172148873.db2.gz LEMNYTVZDUVLRG-UHFFFAOYSA-N 0 0 204.237 0.646 10 0 BCAERN CCn1cc(CSc2nnc(N)n2C)cn1 ZINC000050540113 172177174 /nfs/dbraw/zinc/17/71/74/172177174.db2.gz QHSWECAMZSSQFY-UHFFFAOYSA-N 0 0 238.320 0.906 10 0 BCAERN CCn1cc(Cl)c(C(=O)NCCCO)n1 ZINC000028222768 172177437 /nfs/dbraw/zinc/17/74/37/172177437.db2.gz SMKIIEXFZZPGJP-UHFFFAOYSA-N 0 0 231.683 0.669 10 0 BCAERN CCn1cc(N)cc1C(=O)N[C@H](C)C(=O)OC ZINC000049351420 172177947 /nfs/dbraw/zinc/17/79/47/172177947.db2.gz SDGJKJDMVDJVLV-SSDOTTSWSA-N 0 0 239.275 0.382 10 0 BCAERN CCn1cc(N)c(C(=O)Nc2ccn(C)n2)n1 ZINC000002537379 172178109 /nfs/dbraw/zinc/17/81/09/172178109.db2.gz HMQLFMGOLPBZCX-UHFFFAOYSA-N 0 0 234.263 0.471 10 0 BCAERN CCn1cc(S(=O)(=O)N[C@@H]2C[C@H]2C)c(N)n1 ZINC000052272367 172192178 /nfs/dbraw/zinc/19/21/78/172192178.db2.gz ZACVPLIXJMJDPW-RNFRBKRXSA-N 0 0 244.320 0.172 10 0 BCAERN CCn1cc([C@H]2CN(CCCO)CCO2)cn1 ZINC000190778659 172199478 /nfs/dbraw/zinc/19/94/78/172199478.db2.gz BRGCEOLSLOZURB-GFCCVEGCSA-N 0 0 239.319 0.659 10 0 BCAERN CCn1ccnc1CN[C@H]1CCS(=O)(=O)C1 ZINC000051920685 172224339 /nfs/dbraw/zinc/22/43/39/172224339.db2.gz XOCMFFPDMQUHMZ-VIFPVBQESA-N 0 0 243.332 0.180 10 0 BCAERN CCn1ccnc1N(C)CCC(=O)OC ZINC000050614568 172225980 /nfs/dbraw/zinc/22/59/80/172225980.db2.gz FYLWEYTWJPFJQA-UHFFFAOYSA-N 0 0 211.265 0.902 10 0 BCAERN CCn1ccnc1N1CCN(C(=O)C2CC2)CC1 ZINC000012444544 172226633 /nfs/dbraw/zinc/22/66/33/172226633.db2.gz SMQPVWIRRBNOQN-UHFFFAOYSA-N 0 0 248.330 0.962 10 0 BCAERN CCn1ccnc1[C@H](N)c1cnccn1 ZINC000011735768 172229437 /nfs/dbraw/zinc/22/94/37/172229437.db2.gz GTXIUOARQKWURT-SECBINFHSA-N 0 0 203.249 0.741 10 0 BCAERN CN(C(=O)C1=NNC(=O)CC1)c1ccccc1 ZINC000035128186 172298422 /nfs/dbraw/zinc/29/84/22/172298422.db2.gz LFKVRZFXOQXGPH-UHFFFAOYSA-N 0 0 231.255 0.915 10 0 BCAERN CN(C(=O)C[N@H+](CCC(=O)[O-])C1CC1)C1CC1 ZINC000049306370 172307324 /nfs/dbraw/zinc/30/73/24/172307324.db2.gz DSIINGZJFAAYEJ-UHFFFAOYSA-N 0 0 240.303 0.546 10 0 BCAERN CN(C(=O)C[C@@H]1CC[C@H]2C[C@H]21)c1nnnn1C ZINC000333910807 172313766 /nfs/dbraw/zinc/31/37/66/172313766.db2.gz XBIBRIQZYNOBNO-XHNCKOQMSA-N 0 0 235.291 0.609 10 0 BCAERN CN(C(=O)C[C@@H]1CC[C@@H]2C[C@@H]21)c1nnnn1C ZINC000333910806 172313892 /nfs/dbraw/zinc/31/38/92/172313892.db2.gz XBIBRIQZYNOBNO-VGMNWLOBSA-N 0 0 235.291 0.609 10 0 BCAERN CN(C(=O)N1CC[NH2+]CC1)[C@@H]1CCSC1 ZINC000037174683 172317328 /nfs/dbraw/zinc/31/73/28/172317328.db2.gz DNGLKNSUUZAPSW-SECBINFHSA-N 0 0 229.349 0.449 10 0 BCAERN CN(C(=O)[C@@H]1CSCN1)C1CCOCC1 ZINC000036321037 172330326 /nfs/dbraw/zinc/33/03/26/172330326.db2.gz ZSJNQPUOXRWSMU-VIFPVBQESA-N 0 0 230.333 0.286 10 0 BCAERN CN(C(=O)[C@H]1CCCO1)c1ccncc1N ZINC000042140376 172333405 /nfs/dbraw/zinc/33/34/05/172333405.db2.gz TZRBSWPWCCJLGK-SNVBAGLBSA-N 0 0 221.260 0.806 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)c1cccnc1 ZINC000096585106 172334719 /nfs/dbraw/zinc/33/47/19/172334719.db2.gz ZLYFXKPOCVDOBE-MRVPVSSYSA-N 0 0 219.244 0.181 10 0 BCAERN CN(C(=O)[C@H]1CSCN1)c1ccccn1 ZINC000019814205 172334968 /nfs/dbraw/zinc/33/49/68/172334968.db2.gz KOMIGPKLEBKRFV-MRVPVSSYSA-N 0 0 223.301 0.707 10 0 BCAERN CN(C(=O)c1cc[nH]c1)[C@@H]1CCS(=O)(=O)C1 ZINC000074701701 172338520 /nfs/dbraw/zinc/33/85/20/172338520.db2.gz PWRPXMWEGGDZOD-SECBINFHSA-N 0 0 242.300 0.274 10 0 BCAERN CN(C(=O)c1ccoc1)[C@@H]1CCS(=O)(=O)C1 ZINC000023027812 172345341 /nfs/dbraw/zinc/34/53/41/172345341.db2.gz SABLHTXCWOBXGG-SECBINFHSA-N 0 0 243.284 0.539 10 0 BCAERN CN(C)C(=O)CN(C)c1ccc(F)cc1N ZINC000037270821 172363336 /nfs/dbraw/zinc/36/33/36/172363336.db2.gz HFBGRQUHTRLVMN-UHFFFAOYSA-N 0 0 225.267 0.932 10 0 BCAERN CN(C)C(=O)CNc1cc(C(N)=S)ccn1 ZINC000037225594 172371273 /nfs/dbraw/zinc/37/12/73/172371273.db2.gz BBZLZAXLWURZJG-UHFFFAOYSA-N 0 0 238.316 0.216 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1cc[nH]c1 ZINC000068253452 172385782 /nfs/dbraw/zinc/38/57/82/172385782.db2.gz VYKFXUQWBPBBFH-SNVBAGLBSA-N 0 0 235.287 0.708 10 0 BCAERN CN(C)C(=O)[C@H]1CCCN1C(=O)c1cccn1C ZINC000078569285 172386359 /nfs/dbraw/zinc/38/63/59/172386359.db2.gz HPHDMFZCHWIESD-LLVKDONJSA-N 0 0 249.314 0.718 10 0 BCAERN CN(C)C(=O)c1ccc(Cn2cc(N)cn2)o1 ZINC000040538994 172390209 /nfs/dbraw/zinc/39/02/09/172390209.db2.gz YCJVTPYXJNBYQZ-UHFFFAOYSA-N 0 0 234.259 0.808 10 0 BCAERN CN(C)C(=O)c1ccc(OC2CC2)c(N)n1 ZINC000095725339 172391037 /nfs/dbraw/zinc/39/10/37/172391037.db2.gz OQSCQNLZQSFXFK-UHFFFAOYSA-N 0 0 221.260 0.907 10 0 BCAERN CN(C)C(=O)c1cccc(O)c1C(N)=O ZINC000095711634 172391230 /nfs/dbraw/zinc/39/12/30/172391230.db2.gz CSJOVROTBQIYRN-UHFFFAOYSA-N 0 0 208.217 0.193 10 0 BCAERN CN(C)S(=O)(=O)N1CCCC[C@H]1CCO ZINC000019782603 172512673 /nfs/dbraw/zinc/51/26/73/172512673.db2.gz LKCPQYZJHWGUFK-VIFPVBQESA-N 0 0 236.337 0.030 10 0 BCAERN CN(C)c1cnc(C(N)=O)cc1OC1CC1 ZINC000095724596 172575565 /nfs/dbraw/zinc/57/55/65/172575565.db2.gz DTRYUDPHVCGEPW-UHFFFAOYSA-N 0 0 221.260 0.788 10 0 BCAERN CN(CC(=O)NC1CC1)c1ccc(CO)cc1 ZINC000042691726 172610840 /nfs/dbraw/zinc/61/08/40/172610840.db2.gz NLQHGYUHMXRYIS-UHFFFAOYSA-N 0 0 234.299 0.894 10 0 BCAERN CN(CCC(N)=S)C(=O)c1cccnc1 ZINC000019834463 172679875 /nfs/dbraw/zinc/67/98/75/172679875.db2.gz NZAPBVSVJOOPIC-UHFFFAOYSA-N 0 0 223.301 0.830 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000070577109 172690103 /nfs/dbraw/zinc/69/01/03/172690103.db2.gz RJZZULACGTWKEP-VHSXEESVSA-N 0 0 242.319 0.827 10 0 BCAERN CN(CCO)C(=O)c1cc(Cl)ccc1N ZINC000037382957 172750849 /nfs/dbraw/zinc/75/08/49/172750849.db2.gz RASDBNCHDBYHSZ-UHFFFAOYSA-N 0 0 228.679 0.987 10 0 BCAERN CN(C[C@H]1CC=CCC1)C(=O)[C@@H]1CNC(=O)C1 ZINC000334192088 172826366 /nfs/dbraw/zinc/82/63/66/172826366.db2.gz JASYEUNTQLZLIU-QWRGUYRKSA-N 0 0 236.315 0.937 10 0 BCAERN CN(C[C@H]1CCCCO1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110361538 172827044 /nfs/dbraw/zinc/82/70/44/172827044.db2.gz GZKUKPCFMNXHBJ-VHSXEESVSA-N 0 0 240.303 0.150 10 0 BCAERN CN(C[C@H]1CCCOC1)C(=O)c1n[nH]cc1N ZINC000104187217 172831452 /nfs/dbraw/zinc/83/14/52/172831452.db2.gz IBJNTDWJSKJENO-MRVPVSSYSA-N 0 0 238.291 0.491 10 0 BCAERN CN(Cc1cscn1)C(=O)c1nonc1N ZINC000054432467 172922200 /nfs/dbraw/zinc/92/22/00/172922200.db2.gz QHMGODCIUNWHKQ-UHFFFAOYSA-N 0 0 239.260 0.381 10 0 BCAERN CN(c1cccc(N)c1)[C@H]1CCS(=O)(=O)C1 ZINC000036869569 172948822 /nfs/dbraw/zinc/94/88/22/172948822.db2.gz IKGSUOLULUFYTD-NSHDSACASA-N 0 0 240.328 0.892 10 0 BCAERN CN1C(=O)C[C@@H](Nc2ccccn2)C1=O ZINC000036850559 172966226 /nfs/dbraw/zinc/96/62/26/172966226.db2.gz OQAIGVPPSYIKET-SSDOTTSWSA-N 0 0 205.217 0.251 10 0 BCAERN CN1CCCC[C@@H](CN2CCCC2=O)C1=O ZINC000001456851 173004067 /nfs/dbraw/zinc/00/40/67/173004067.db2.gz GFSHKBQEFXJBBZ-JTQLQIEISA-N 0 0 224.304 0.867 10 0 BCAERN CN1CCC[N@H+](C[C@@H]2CC[C@H](C(=O)[O-])O2)CC1 ZINC000051395205 173014021 /nfs/dbraw/zinc/01/40/21/173014021.db2.gz CHZRCTXBLAITNX-WDEREUQCSA-N 0 0 242.319 0.256 10 0 BCAERN C[N@@H+]1CCC[C@@H](NC(=O)c2cccc(N)n2)C1 ZINC000051071169 173021544 /nfs/dbraw/zinc/02/15/44/173021544.db2.gz MFWJDAWKFAFXET-SECBINFHSA-N 0 0 234.303 0.488 10 0 BCAERN C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)C(=O)[O-] ZINC000309679691 173033651 /nfs/dbraw/zinc/03/36/51/173033651.db2.gz MWOZABBUQODJBV-RKDXNWHRSA-N 0 0 226.276 0.156 10 0 BCAERN CN1CCC[C@H]([N@H+](C)CCC(=O)[O-])C1 ZINC000053245857 173043738 /nfs/dbraw/zinc/04/37/38/173043738.db2.gz GOASVRJWWGZTAL-VIFPVBQESA-N 0 0 200.282 0.487 10 0 BCAERN CN1CCN(C(=O)c2sccc2N)CC1 ZINC000040292228 173072587 /nfs/dbraw/zinc/07/25/87/173072587.db2.gz LINLJXRSIORSMN-UHFFFAOYSA-N 0 0 225.317 0.718 10 0 BCAERN CN1CCN(C(=O)c2csc(N)n2)CC1 ZINC000055176921 173073352 /nfs/dbraw/zinc/07/33/52/173073352.db2.gz GYDGFICKPRHQCD-UHFFFAOYSA-N 0 0 226.305 0.113 10 0 BCAERN CN1CCN(C(=O)c2cccc(C=O)c2)CC1 ZINC000039320506 173073847 /nfs/dbraw/zinc/07/38/47/173073847.db2.gz PJTFWMJRHKIUAS-UHFFFAOYSA-N 0 0 232.283 0.887 10 0 BCAERN CN1CC[NH+](CCCCCC(=O)[O-])CC1 ZINC000071286206 173080126 /nfs/dbraw/zinc/08/01/26/173080126.db2.gz QLOWBVNQTOAPTC-UHFFFAOYSA-N 0 0 214.309 0.879 10 0 BCAERN CN1CCN(NC(=O)c2ccccc2O)CC1 ZINC000011639243 173092053 /nfs/dbraw/zinc/09/20/53/173092053.db2.gz LFSBMHVLBIERAP-UHFFFAOYSA-N 0 0 235.287 0.284 10 0 BCAERN CN1CC[NH+]([C@H]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000062750168 173095253 /nfs/dbraw/zinc/09/52/53/173095253.db2.gz SFDXQXZKODFOJB-UWVGGRQHSA-N 0 0 212.293 0.487 10 0 BCAERN CN1CC[NH+]([C@H](C(=O)[O-])C(C)(C)C)CC1 ZINC000077306630 173095668 /nfs/dbraw/zinc/09/56/68/173095668.db2.gz QUQGBFYDPCRZPN-SECBINFHSA-N 0 0 214.309 0.733 10 0 BCAERN CN1CC[NH2+][C@H](c2ccccc2C(=O)[O-])C1 ZINC000076187746 173098564 /nfs/dbraw/zinc/09/85/64/173098564.db2.gz WWYIAAHVSVGOSK-NSHDSACASA-N 0 0 220.272 0.961 10 0 BCAERN CN1CCO[C@@H](CN[C@@H]2CCn3ccnc32)C1 ZINC000294169483 173101617 /nfs/dbraw/zinc/10/16/17/173101617.db2.gz RFNYWBNMRRXVDJ-WDEREUQCSA-N 0 0 236.319 0.248 10 0 BCAERN CN1CCO[C@H](CNCc2cocn2)C1 ZINC000336754002 173106876 /nfs/dbraw/zinc/10/68/76/173106876.db2.gz HFEWLOSOHWVDJN-SNVBAGLBSA-N 0 0 211.265 0.095 10 0 BCAERN C[N@@H+]1CC[C@@H](Nc2ncccc2C(=O)[O-])C1 ZINC000042549486 173126388 /nfs/dbraw/zinc/12/63/88/173126388.db2.gz XUHXYAGRJAVTMD-MRVPVSSYSA-N 0 0 221.260 0.896 10 0 BCAERN CN1CC[C@@]([NH2+]C2CCCC2)(C(=O)[O-])C1 ZINC000061991605 173135933 /nfs/dbraw/zinc/13/59/33/173135933.db2.gz NUAQBPIXONDKSX-NSHDSACASA-N 0 0 212.293 0.678 10 0 BCAERN CN(CCCC(=O)[O-])C(=O)N[C@H]1CC[N@H+](C)C1 ZINC000042549664 173151322 /nfs/dbraw/zinc/15/13/22/173151322.db2.gz VCAWUFNKENTYHO-VIFPVBQESA-N 0 0 243.307 0.197 10 0 BCAERN CN1CCc2nc(C(N)=S)sc2C1 ZINC000075851816 173174810 /nfs/dbraw/zinc/17/48/10/173174810.db2.gz BGYQGRHBLYDJTC-UHFFFAOYSA-N 0 0 213.331 0.765 10 0 BCAERN CN1CN(C(=O)c2ncncc2Cl)CC1=O ZINC000329793386 173178298 /nfs/dbraw/zinc/17/82/98/173178298.db2.gz VNEMJYUWJWKBQR-UHFFFAOYSA-N 0 0 240.650 0.002 10 0 BCAERN CN1Cc2cc(N)ccc2S(=O)(=O)CC1=O ZINC000238856500 173199575 /nfs/dbraw/zinc/19/95/75/173199575.db2.gz WBJSXXSANZKFNR-UHFFFAOYSA-N 0 0 240.284 0.015 10 0 BCAERN CNC(=O)CCCN(C)C(=O)N[C@@H]1C[C@@H]1C ZINC000120013036 173237594 /nfs/dbraw/zinc/23/75/94/173237594.db2.gz NYUJNVOGPJHXKZ-DTWKUNHWSA-N 0 0 227.308 0.562 10 0 BCAERN CNC(=O)CCOC(=O)c1ccc(N)c(C)c1 ZINC000051762296 173262320 /nfs/dbraw/zinc/26/23/20/173262320.db2.gz FKROLYZJNDOAGO-UHFFFAOYSA-N 0 0 236.271 0.870 10 0 BCAERN CNC(=O)CN(C)C(=O)c1ccc(F)c(N)c1 ZINC000035279927 173265369 /nfs/dbraw/zinc/26/53/69/173265369.db2.gz PNATUOMAYPUXPS-UHFFFAOYSA-N 0 0 239.250 0.226 10 0 BCAERN CNC(=O)CN(C)C(=O)c1cccc(N)c1C ZINC000037269956 173267030 /nfs/dbraw/zinc/26/70/30/173267030.db2.gz WFFDAPXWMNMLSK-UHFFFAOYSA-N 0 0 235.287 0.395 10 0 BCAERN CNC(=O)CN(C)Cc1nc(N)ccc1Cl ZINC000061631144 173270569 /nfs/dbraw/zinc/27/05/69/173270569.db2.gz YWMBYPAPBCCBNS-UHFFFAOYSA-N 0 0 242.710 0.495 10 0 BCAERN CNC(=O)CN(C)c1ccc(F)cc1N ZINC000037270769 173271484 /nfs/dbraw/zinc/27/14/84/173271484.db2.gz VUSFUVJCOSVJMB-UHFFFAOYSA-N 0 0 211.240 0.590 10 0 BCAERN CNC(=O)CN(C)c1ccc(N)cc1C ZINC000037270754 173272017 /nfs/dbraw/zinc/27/20/17/173272017.db2.gz XZGFFRZSUVVWRD-UHFFFAOYSA-N 0 0 207.277 0.759 10 0 BCAERN CNC(=O)CNCC(=O)Nc1cccc(F)c1 ZINC000007663064 173277028 /nfs/dbraw/zinc/27/70/28/173277028.db2.gz ROTWYTVBDZYBCD-UHFFFAOYSA-N 0 0 239.250 0.100 10 0 BCAERN CNC(=O)COC(=O)c1ccc(C)c(N)c1 ZINC000041041914 173278895 /nfs/dbraw/zinc/27/88/95/173278895.db2.gz GGUMKIOONSSNMI-UHFFFAOYSA-N 0 0 222.244 0.480 10 0 BCAERN CNC(=O)COC(=O)c1cc(N)ccc1F ZINC000041042297 173279011 /nfs/dbraw/zinc/27/90/11/173279011.db2.gz HJQPBNPDDAOGLC-UHFFFAOYSA-N 0 0 226.207 0.311 10 0 BCAERN CNC(=O)CSc1nc2cc(N)ccc2[nH]1 ZINC000042142212 173280423 /nfs/dbraw/zinc/28/04/23/173280423.db2.gz OFSPOXCRDMKYKF-UHFFFAOYSA-N 0 0 236.300 0.983 10 0 BCAERN CNC(=O)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000131931097 173285950 /nfs/dbraw/zinc/28/59/50/173285950.db2.gz WKTKAGYVGXKEOO-GXSJLCMTSA-N 0 0 212.293 0.953 10 0 BCAERN CNC(=O)NC(=O)COc1ccc(NC)cc1 ZINC000038056759 173287619 /nfs/dbraw/zinc/28/76/19/173287619.db2.gz KZVBVXVWZHPVFU-UHFFFAOYSA-N 0 0 237.259 0.563 10 0 BCAERN CNC(=O)NC(=O)c1ccccc1OC ZINC000002029885 173288724 /nfs/dbraw/zinc/28/87/24/173288724.db2.gz IEIKYRMTOMQLTB-UHFFFAOYSA-N 0 0 208.217 0.764 10 0 BCAERN CNC(=O)NCC(=O)N[C@H](C)c1ccc(C)o1 ZINC000089566917 173290295 /nfs/dbraw/zinc/29/02/95/173290295.db2.gz CYMAIFKMGIKXOR-MRVPVSSYSA-N 0 0 239.275 0.694 10 0 BCAERN CNC(=O)N[C@H]1CCc2nnc(C(C)C)n2C1 ZINC000181352205 173292673 /nfs/dbraw/zinc/29/26/73/173292673.db2.gz IZFOEDLBTQMQJL-QMMMGPOBSA-N 0 0 237.307 0.645 10 0 BCAERN CNC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038028050 173294278 /nfs/dbraw/zinc/29/42/78/173294278.db2.gz WCFNNIULLPNNPO-RKDXNWHRSA-N 0 0 228.292 0.450 10 0 BCAERN CNC(=O)[C@@H](C)N[C@@H](C)C(=O)Nc1ccccc1 ZINC000042570087 173294947 /nfs/dbraw/zinc/29/49/47/173294947.db2.gz CEZSZHVMZNFQDW-ZJUUUORDSA-N 0 0 249.314 0.738 10 0 BCAERN CNC(=O)[C@@H](C)NCC(=O)Nc1cccc(C)c1 ZINC000042569927 173295352 /nfs/dbraw/zinc/29/53/52/173295352.db2.gz OSMJEACIZZUSGA-SNVBAGLBSA-N 0 0 249.314 0.658 10 0 BCAERN CNC(=O)[C@@H](C)NCc1ccoc1C(=O)OC ZINC000042562015 173295367 /nfs/dbraw/zinc/29/53/67/173295367.db2.gz FKMHHXJRSOPQGD-SSDOTTSWSA-N 0 0 240.259 0.290 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(Cl)nn1 ZINC000042571623 173295720 /nfs/dbraw/zinc/29/57/20/173295720.db2.gz HGLHLXXMJAGGHC-RXMQYKEDSA-N 0 0 214.656 0.676 10 0 BCAERN CNC(=O)[C@@H](C)Nc1ccc(N)c(OC)n1 ZINC000042561148 173295800 /nfs/dbraw/zinc/29/58/00/173295800.db2.gz KVGAFLFJNJMZHQ-ZCFIWIBFSA-N 0 0 224.264 0.219 10 0 BCAERN CNC(=O)[C@@H](C)n1c(C)c(C)c2c1ncnc2N ZINC000042572772 173296105 /nfs/dbraw/zinc/29/61/05/173296105.db2.gz RSXHLRXWRPBIDR-MRVPVSSYSA-N 0 0 247.302 0.937 10 0 BCAERN CNC(=O)[C@@H](C)OC(=O)c1sccc1N ZINC000041048188 173296124 /nfs/dbraw/zinc/29/61/24/173296124.db2.gz OCSJNUDZSATQJX-RXMQYKEDSA-N 0 0 228.273 0.622 10 0 BCAERN CNC(=O)C1=C(NC)NC=C[C@@H]1OC1CC1 ZINC000095729666 173297370 /nfs/dbraw/zinc/29/73/70/173297370.db2.gz XXDCARMTKZASSR-IUCAKERBSA-N 0 0 223.276 0.041 10 0 BCAERN CNC(=O)[C@@H]1CCCCN1Cc1ccnc(N)c1 ZINC000052727352 173297439 /nfs/dbraw/zinc/29/74/39/173297439.db2.gz WJSMDDWRLIRYQK-NSHDSACASA-N 0 0 248.330 0.764 10 0 BCAERN CNC(=O)[C@H](C)NCC(=O)Nc1ccccc1 ZINC000042569866 173302374 /nfs/dbraw/zinc/30/23/74/173302374.db2.gz UUMFFGGAVXPDBX-VIFPVBQESA-N 0 0 235.287 0.349 10 0 BCAERN CNC(=O)[C@H](C)Nc1ccc(OC)nc1 ZINC000020420095 173303966 /nfs/dbraw/zinc/30/39/66/173303966.db2.gz YKTMCIVOKPWIEN-ZETCQYMHSA-N 0 0 209.249 0.637 10 0 BCAERN CNC(=O)[C@H](C)Sc1n[nH]c(C)n1 ZINC000022988918 173304273 /nfs/dbraw/zinc/30/42/73/173304273.db2.gz FQLYPUXWQWCPQX-BYPYZUCNSA-N 0 0 200.267 0.340 10 0 BCAERN CNC(=O)[C@H](C)n1cc(Br)c(N)n1 ZINC000040516208 173304358 /nfs/dbraw/zinc/30/43/58/173304358.db2.gz CIAIJWHWDBZKOT-BYPYZUCNSA-N 0 0 247.096 0.535 10 0 BCAERN CNC(=O)[C@H](C)OC(=O)c1sccc1N ZINC000041048187 173304367 /nfs/dbraw/zinc/30/43/67/173304367.db2.gz OCSJNUDZSATQJX-YFKPBYRVSA-N 0 0 228.273 0.622 10 0 BCAERN CNC(=O)[C@H](C)Nc1ncccc1C(N)=S ZINC000042573386 173304481 /nfs/dbraw/zinc/30/44/81/173304481.db2.gz PBLWXYUFRCCOFD-LURJTMIESA-N 0 0 238.316 0.262 10 0 BCAERN CNC(=O)[C@H](C)Nc1nnnn1-c1ccccc1 ZINC000042571675 173304532 /nfs/dbraw/zinc/30/45/32/173304532.db2.gz YVYBLZIONFRECU-QMMMGPOBSA-N 0 0 246.274 0.209 10 0 BCAERN CNC(=O)[C@H](NC(C)=O)c1ccccc1 ZINC000027703961 173305111 /nfs/dbraw/zinc/30/51/11/173305111.db2.gz LNSUFGIEUOBIDE-SNVBAGLBSA-N 0 0 206.245 0.610 10 0 BCAERN CNC(=O)[C@H]1CCCN1C(=O)Nc1ccncc1 ZINC000124730481 173306372 /nfs/dbraw/zinc/30/63/72/173306372.db2.gz ZVTRCESGRTXRID-SNVBAGLBSA-N 0 0 248.286 0.824 10 0 BCAERN CNC(=O)[C@H]1CCCN1Cc1c(C)n[nH]c1C ZINC000271135223 173307332 /nfs/dbraw/zinc/30/73/32/173307332.db2.gz SBMPBWGISXVXAY-LLVKDONJSA-N 0 0 236.319 0.737 10 0 BCAERN CNC(=O)c1cc2cccnc2nc1N ZINC000075602424 173310253 /nfs/dbraw/zinc/31/02/53/173310253.db2.gz LXXZBUQTOQFGIB-UHFFFAOYSA-N 0 0 202.217 0.572 10 0 BCAERN CNC(=O)c1ccc(NS(C)(=O)=O)cc1O ZINC000095712310 173310937 /nfs/dbraw/zinc/31/09/37/173310937.db2.gz VUFGZDYETKRJOI-UHFFFAOYSA-N 0 0 244.272 0.123 10 0 BCAERN CNC(=O)c1cnc(OC)c(OC2CC2)c1 ZINC000095727463 173313499 /nfs/dbraw/zinc/31/34/99/173313499.db2.gz BLKMQIRQHGYMKS-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=O)c1nccc(OC)c1OC1CC1 ZINC000095724663 173314744 /nfs/dbraw/zinc/31/47/44/173314744.db2.gz VUGOQAZFUPTMLV-UHFFFAOYSA-N 0 0 222.244 0.991 10 0 BCAERN CNC(=S)[C@H](C)Cn1ncccc1=O ZINC000028105345 173316458 /nfs/dbraw/zinc/31/64/58/173316458.db2.gz UCLGEWHAFZGPAP-SSDOTTSWSA-N 0 0 211.290 0.426 10 0 BCAERN C[NH2+]CC(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000104257038 173329110 /nfs/dbraw/zinc/32/91/10/173329110.db2.gz QLRVGKZPGUGAOL-UHFFFAOYSA-N 0 0 236.271 0.263 10 0 BCAERN C[NH2+]CC(=O)Nc1cccc(F)c1C(=O)[O-] ZINC000040473773 173333468 /nfs/dbraw/zinc/33/34/68/173333468.db2.gz IOPSOFCHJARZSN-UHFFFAOYSA-N 0 0 226.207 0.682 10 0 BCAERN CNCC(=O)OCCc1ccc2[nH]cnc2c1 ZINC000077366003 173335108 /nfs/dbraw/zinc/33/51/08/173335108.db2.gz AZISTDBEXOXISV-UHFFFAOYSA-N 0 0 233.271 0.868 10 0 BCAERN C[NH2+]CCCC[C@H](C(=O)[O-])c1c[nH]cn1 ZINC000026250524 173346057 /nfs/dbraw/zinc/34/60/57/173346057.db2.gz FKWZRTDRIWYJKY-QMMMGPOBSA-N 0 0 211.265 0.968 10 0 BCAERN C[NH2+]CCc1nc(CCC(=O)[O-])cs1 ZINC000049815662 173361173 /nfs/dbraw/zinc/36/11/73/173361173.db2.gz GDEOCEHGAGQTDN-UHFFFAOYSA-N 0 0 214.290 0.922 10 0 BCAERN C[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)sc21 ZINC000013913141 173377605 /nfs/dbraw/zinc/37/76/05/173377605.db2.gz AWWPNKWNJLNEKN-ZETCQYMHSA-N 0 0 240.284 0.548 10 0 in-vitro BCAERN C[NH2+]C[C@H]1CCCN(C(=O)/C=C/C(=O)[O-])C1 ZINC000042430633 173378899 /nfs/dbraw/zinc/37/88/99/173378899.db2.gz OICQJYXPMROSTB-XNPJLODASA-N 0 0 226.276 0.085 10 0 BCAERN CNS(=O)(=O)c1cc(C)c(C)cc1N ZINC000021008962 173409181 /nfs/dbraw/zinc/40/91/81/173409181.db2.gz OCRPDMSHKRKVDN-UHFFFAOYSA-N 0 0 214.290 0.794 10 0 BCAERN CN[C@@H](c1cncnc1)c1ncccn1 ZINC000052887243 173430881 /nfs/dbraw/zinc/43/08/81/173430881.db2.gz BWIMJPLSSWOIGK-VIFPVBQESA-N 0 0 201.233 0.575 10 0 BCAERN CN[C@](C)(C(N)=O)c1cc(F)ccc1F ZINC000037459016 173469952 /nfs/dbraw/zinc/46/99/52/173469952.db2.gz BNPINSZLDUTCRH-JTQLQIEISA-N 0 0 214.215 0.885 10 0 BCAERN CNc1c(=O)c(=O)c1NCc1cccnc1 ZINC000100251880 173471031 /nfs/dbraw/zinc/47/10/31/173471031.db2.gz NQCCOKJMDYHCJX-UHFFFAOYSA-N 0 0 217.228 0.331 10 0 BCAERN CNc1ccc(C(=O)N[C@@H]2C[C@H]2C)nn1 ZINC000052303025 173478031 /nfs/dbraw/zinc/47/80/31/173478031.db2.gz SCWBKNKOHOIJPJ-HTRCEHHLSA-N 0 0 206.249 0.657 10 0 BCAERN CNc1ccc(C(=O)Nc2ccon2)nn1 ZINC000061684763 173478532 /nfs/dbraw/zinc/47/85/32/173478532.db2.gz CFDUSPNJGNGLMI-UHFFFAOYSA-N 0 0 219.204 0.759 10 0 BCAERN CNc1ccc(S(=O)(=O)N(C)C)cc1N ZINC000034977284 173480407 /nfs/dbraw/zinc/48/04/07/173480407.db2.gz XWCUKOVLOYVVFN-UHFFFAOYSA-N 0 0 229.305 0.561 10 0 BCAERN CNc1ccnc(C(=O)NC(C)(C)C(N)=O)c1 ZINC000050789948 173484487 /nfs/dbraw/zinc/48/44/87/173484487.db2.gz PBTOJNYOMFVXDV-UHFFFAOYSA-N 0 0 236.275 0.117 10 0 BCAERN CNc1snnc1CN1CCS(=O)CC1 ZINC000050815662 173490646 /nfs/dbraw/zinc/49/06/46/173490646.db2.gz WAGBTOGVXJTATG-UHFFFAOYSA-N 0 0 246.361 0.144 10 0 BCAERN COC(=O)CN1C(=O)CC2(CCCC2)CC1=O ZINC000004229008 173583224 /nfs/dbraw/zinc/58/32/24/173583224.db2.gz REZJWMBQJKPBMW-UHFFFAOYSA-N 0 0 239.271 0.869 10 0 BCAERN COC(=O)CN1c2ccc(F)cc2C(=O)C1=O ZINC000019967091 173583935 /nfs/dbraw/zinc/58/39/35/173583935.db2.gz ZIOGNDPASVNMNH-UHFFFAOYSA-N 0 0 237.186 0.528 10 0 BCAERN COC(=O)CNC(=O)c1cc2cc(N)ccc2[nH]1 ZINC000062834066 173602309 /nfs/dbraw/zinc/60/23/09/173602309.db2.gz PDTVFVJAHBNLNG-UHFFFAOYSA-N 0 0 247.254 0.653 10 0 BCAERN COC(=O)CNCc1cnn2ccccc12 ZINC000070944244 173606322 /nfs/dbraw/zinc/60/63/22/173606322.db2.gz RBCLRVVTPJQPNN-UHFFFAOYSA-N 0 0 219.244 0.597 10 0 BCAERN COC(=O)CNCc1ccc(O)c(OC)c1 ZINC000019885167 173606517 /nfs/dbraw/zinc/60/65/17/173606517.db2.gz BQWAORQSUNYWNT-UHFFFAOYSA-N 0 0 225.244 0.663 10 0 BCAERN COC(=O)N[C@@H](C)N1C(=O)c2ccccc2C1=O ZINC000053994497 173660931 /nfs/dbraw/zinc/66/09/31/173660931.db2.gz XBCNIFSHNUFCPQ-SSDOTTSWSA-N 0 0 248.238 0.985 10 0 BCAERN COC(=O)[C@@H]1O[C@@]12CCOC(C)(C)C2 ZINC000084324205 173751524 /nfs/dbraw/zinc/75/15/24/173751524.db2.gz WJSLVMRGFCZPDB-OIBJUYFYSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@H](C)NCc1ccccc1C(N)=O ZINC000049360658 173785132 /nfs/dbraw/zinc/78/51/32/173785132.db2.gz FNGOKZWQLUSWQS-QMMMGPOBSA-N 0 0 236.271 0.437 10 0 BCAERN COC(=O)[C@H]1CC[C@@H](O)N1C(=O)OC(C)(C)C ZINC000144701133 173819281 /nfs/dbraw/zinc/81/92/81/173819281.db2.gz AQZKCSDXFUBKRP-HTQZYQBOSA-N 0 0 245.275 0.877 10 0 BCAERN COC(=O)[C@H]1O[C@@]12CCOC(C)(C)C2 ZINC000084324207 173830268 /nfs/dbraw/zinc/83/02/68/173830268.db2.gz WJSLVMRGFCZPDB-GMSGAONNSA-N 0 0 200.234 0.886 10 0 BCAERN COC(=O)[C@](CC(C)C)(NC(C)=O)OC ZINC000221281106 173834566 /nfs/dbraw/zinc/83/45/66/173834566.db2.gz QQJJGOMOQDPOHW-SNVBAGLBSA-N 0 0 217.265 0.684 10 0 BCAERN COC(=O)[C@]1(N)CCOc2ccccc21 ZINC000036142307 173838794 /nfs/dbraw/zinc/83/87/94/173838794.db2.gz QLUOXRAIWIXJDU-NSHDSACASA-N 0 0 207.229 0.796 10 0 BCAERN COC(CNC(=O)C1CCCC1)OC ZINC000057989247 173961931 /nfs/dbraw/zinc/96/19/31/173961931.db2.gz JWJLUSUCRLKIDF-UHFFFAOYSA-N 0 0 201.266 0.912 10 0 BCAERN COC1(C)CN(C(=O)Cc2cncnc2)C1 ZINC000329577278 173977739 /nfs/dbraw/zinc/97/77/39/173977739.db2.gz OOZMVQPHMPWUGW-UHFFFAOYSA-N 0 0 221.260 0.266 10 0 BCAERN COCC(=O)N(CCC(N)=S)C1CC1 ZINC000041625796 174040450 /nfs/dbraw/zinc/04/04/50/174040450.db2.gz LSUNCGDKESVJFX-UHFFFAOYSA-N 0 0 216.306 0.300 10 0 BCAERN COCC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000046495336 174044875 /nfs/dbraw/zinc/04/48/75/174044875.db2.gz WSACYHJASPMXCV-ZJUUUORDSA-N 0 0 213.277 0.803 10 0 BCAERN COCC(=O)NC1CN(C(=O)c2ccccc2)C1 ZINC000185236752 174047478 /nfs/dbraw/zinc/04/74/78/174047478.db2.gz PIBVMNMGXTVEHP-UHFFFAOYSA-N 0 0 248.282 0.274 10 0 BCAERN COCC(=O)[C@H](OC)C(=O)Nc1ccccc1 ZINC000095931612 174062541 /nfs/dbraw/zinc/06/25/41/174062541.db2.gz QMBANXLJKPZBTA-NSHDSACASA-N 0 0 237.255 0.856 10 0 BCAERN COCC(=O)c1c(O)cc(O)cc1OC ZINC000075621138 174063319 /nfs/dbraw/zinc/06/33/19/174063319.db2.gz PCLWAMGLJGNZCF-UHFFFAOYSA-N 0 0 212.201 0.936 10 0 BCAERN COCC1(O)CN(C(=O)[C@@H]2CCC[C@@H]2C)C1 ZINC000336237576 174111537 /nfs/dbraw/zinc/11/15/37/174111537.db2.gz OOCZLZUVGCJJPA-VHSXEESVSA-N 0 0 227.304 0.642 10 0 BCAERN COCCC(=O)NC[C@H](O)c1ccc(N)cc1 ZINC000053730748 174130104 /nfs/dbraw/zinc/13/01/04/174130104.db2.gz PFESYGIQRCDGNH-NSHDSACASA-N 0 0 238.287 0.455 10 0 BCAERN COCCC(C)(C)CNC(=O)[C@@H]1COCCN1 ZINC000234586525 174141868 /nfs/dbraw/zinc/14/18/68/174141868.db2.gz MMSUIBXNHRSAME-JTQLQIEISA-N 0 0 244.335 0.154 10 0 BCAERN COCCCN(C)C(=O)[C@H](C)COC ZINC000103387066 174213331 /nfs/dbraw/zinc/21/33/31/174213331.db2.gz BJGUXGJQEUCTPQ-SECBINFHSA-N 0 0 203.282 0.764 10 0 BCAERN COCCCN(C)C(=O)[C@]1(OC)CCOC1 ZINC000352445678 174214558 /nfs/dbraw/zinc/21/45/58/174214558.db2.gz QULUXPKGKYAODN-NSHDSACASA-N 0 0 231.292 0.287 10 0 BCAERN COCCCN(C)c1ncc(N)cc1C(N)=O ZINC000062031507 174221017 /nfs/dbraw/zinc/22/10/17/174221017.db2.gz PZAXNUAAQSDJES-UHFFFAOYSA-N 0 0 238.291 0.235 10 0 BCAERN COCCCN1CCC(=O)[C@H](C(=O)OC)C1 ZINC000049781662 174225759 /nfs/dbraw/zinc/22/57/59/174225759.db2.gz CVWSZWRKRHWMIE-SECBINFHSA-N 0 0 229.276 0.087 10 0 BCAERN COCCCNC(=O)[C@H](C)NCC(F)(F)F ZINC000034939945 174244493 /nfs/dbraw/zinc/24/44/93/174244493.db2.gz UJTBBMQYVQOUBH-ZETCQYMHSA-N 0 0 242.241 0.680 10 0 BCAERN COCCN(C(=O)c1cc(N)ccn1)C1CC1 ZINC000050708525 174269300 /nfs/dbraw/zinc/26/93/00/174269300.db2.gz OPGNCBTYMSERPY-UHFFFAOYSA-N 0 0 235.287 0.915 10 0 BCAERN COCCN(C)C(=O)Cn1nc(C)c(N)c1C ZINC000042272926 174269934 /nfs/dbraw/zinc/26/99/34/174269934.db2.gz XUVKDPZINMQZBW-UHFFFAOYSA-N 0 0 240.307 0.187 10 0 BCAERN COCCN(CCC(N)=S)C(=O)C1CC1 ZINC000041625137 174289967 /nfs/dbraw/zinc/28/99/67/174289967.db2.gz PXOJFCOSOMHYOM-UHFFFAOYSA-N 0 0 230.333 0.548 10 0 BCAERN COCCN(CCOC)C(=O)[C@@H](C)COC ZINC000103364165 174294547 /nfs/dbraw/zinc/29/45/47/174294547.db2.gz NKNBHIHJKFKXEN-JTQLQIEISA-N 0 0 233.308 0.390 10 0 BCAERN COCCN(c1ncc(N)cn1)[C@@H](C)COC ZINC000042602799 174301946 /nfs/dbraw/zinc/30/19/46/174301946.db2.gz QJRKQQRVQJUYBP-VIFPVBQESA-N 0 0 240.307 0.547 10 0 BCAERN COCCN(c1ccc(C(N)=O)cc1N)C1CC1 ZINC000042517451 174302272 /nfs/dbraw/zinc/30/22/72/174302272.db2.gz MTUOYUGELSULSX-UHFFFAOYSA-N 0 0 249.314 0.983 10 0 BCAERN COCC[NH+]1CCC(OCCC(=O)[O-])CC1 ZINC000082666388 174304393 /nfs/dbraw/zinc/30/43/93/174304393.db2.gz UPUGWEIVTUANSX-UHFFFAOYSA-N 0 0 231.292 0.589 10 0 BCAERN COCCN1CCN(C(=O)N(C)C)C[C@H]1C ZINC000117295307 174309206 /nfs/dbraw/zinc/30/92/06/174309206.db2.gz MBGUYHSJNVXMPA-SNVBAGLBSA-N 0 0 229.324 0.321 10 0 BCAERN COCCN1CCc2ccc(N)cc2C1=O ZINC000057501431 174315841 /nfs/dbraw/zinc/31/58/41/174315841.db2.gz BOZQGBNFDWYKIF-UHFFFAOYSA-N 0 0 220.272 0.914 10 0 BCAERN COCCNC(=O)CCOc1cccc(N)c1 ZINC000040292238 174320866 /nfs/dbraw/zinc/32/08/66/174320866.db2.gz FFBXSWSDTCZTDN-UHFFFAOYSA-N 0 0 238.287 0.800 10 0 BCAERN COCCNC(=O)[C@H](C)Oc1ccccc1N ZINC000037985390 174327339 /nfs/dbraw/zinc/32/73/39/174327339.db2.gz USIAKQMEEFJVDG-VIFPVBQESA-N 0 0 238.287 0.799 10 0 BCAERN COCCNC(=O)[C@H]1CNc2ccccc2O1 ZINC000019515695 174327662 /nfs/dbraw/zinc/32/76/62/174327662.db2.gz CDNADKUVUXWIFT-LLVKDONJSA-N 0 0 236.271 0.622 10 0 BCAERN COCCNC(=O)c1ccc(N)cc1C ZINC000044748013 174328414 /nfs/dbraw/zinc/32/84/14/174328414.db2.gz OIECOGHATVWZHN-UHFFFAOYSA-N 0 0 208.261 0.953 10 0 BCAERN COCCNC(=O)c1nc(C(C)C)ncc1N ZINC000050697315 174329244 /nfs/dbraw/zinc/32/92/44/174329244.db2.gz FHXAKSYCXSGONA-UHFFFAOYSA-N 0 0 238.291 0.558 10 0 BCAERN COCCNC(=S)NC(=O)C(C)(C)C ZINC000040897923 174330647 /nfs/dbraw/zinc/33/06/47/174330647.db2.gz YHJUZDYUERVQJN-UHFFFAOYSA-N 0 0 218.322 0.670 10 0 BCAERN COCCNS(=O)(=O)c1ccc(F)c(N)c1 ZINC000011801313 174336741 /nfs/dbraw/zinc/33/67/41/174336741.db2.gz HNWVVZPPWCWAOK-UHFFFAOYSA-N 0 0 248.279 0.333 10 0 BCAERN COCCNc1cc2c(cc1N)CC(=O)N2 ZINC000035345183 174340651 /nfs/dbraw/zinc/34/06/51/174340651.db2.gz SSJGXGVROUMUFW-UHFFFAOYSA-N 0 0 221.260 0.822 10 0 BCAERN COCCNc1ccc(N)c2nonc21 ZINC000035675327 174340823 /nfs/dbraw/zinc/34/08/23/174340823.db2.gz UNRSYVANNUEYJR-UHFFFAOYSA-N 0 0 208.221 0.863 10 0 BCAERN COCCNc1ccc(C(N)=S)cn1 ZINC000019509092 174340840 /nfs/dbraw/zinc/34/08/40/174340840.db2.gz LTFVLBJQOLDZOL-UHFFFAOYSA-N 0 0 211.290 0.774 10 0 BCAERN COCCNc1ncnc(NC(C)C)c1N ZINC000040708215 174343004 /nfs/dbraw/zinc/34/30/04/174343004.db2.gz PAYWBMKKDJQXRD-UHFFFAOYSA-N 0 0 225.296 0.937 10 0 BCAERN COCCOCC(=O)N1CCC[C@@H]1CCCO ZINC000052759581 174345573 /nfs/dbraw/zinc/34/55/73/174345573.db2.gz DLIKFVVREOQUAX-LLVKDONJSA-N 0 0 245.319 0.413 10 0 BCAERN COCCOCC(=O)N1[C@@H]2CC[C@H]1CC(O)C2 ZINC000104256709 174346574 /nfs/dbraw/zinc/34/65/74/174346574.db2.gz JATTZXCBTCZMHL-ZACCUICWSA-N 0 0 243.303 0.164 10 0 BCAERN COCCOCOCCc1ccc(CO)nc1 ZINC000211683663 174360690 /nfs/dbraw/zinc/36/06/90/174360690.db2.gz VAUIQEVMHGALQQ-UHFFFAOYSA-N 0 0 241.287 0.754 10 0 BCAERN COCCOc1cc(N)nc(COC)n1 ZINC000082492201 174367248 /nfs/dbraw/zinc/36/72/48/174367248.db2.gz PROLRTIAYYNXBZ-UHFFFAOYSA-N 0 0 213.237 0.230 10 0 BCAERN COCCOc1cc2c(cc1N)CC(=O)N2 ZINC000035345676 174367802 /nfs/dbraw/zinc/36/78/02/174367802.db2.gz BJGHFJVOZWSDPO-UHFFFAOYSA-N 0 0 222.244 0.789 10 0 BCAERN COC[C@@H](O)CN(C)c1ncc(Cl)cn1 ZINC000093537286 174491657 /nfs/dbraw/zinc/49/16/57/174491657.db2.gz AYCJZJHPFSUFJQ-QMMMGPOBSA-N 0 0 231.683 0.574 10 0 BCAERN COC[C@H](C)C(=O)N1C[C@@H](C)OC[C@H]1C ZINC000103373547 174525730 /nfs/dbraw/zinc/52/57/30/174525730.db2.gz VLJPZRUHZHQABP-IVZWLZJFSA-N 0 0 215.293 0.905 10 0 BCAERN COC[C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000103355946 174527209 /nfs/dbraw/zinc/52/72/09/174527209.db2.gz BKERWLFLLBDFMS-DTWKUNHWSA-N 0 0 201.266 0.564 10 0 BCAERN COC[C@H](C)NC(=O)Cn1nc(C)c(N)c1C ZINC000035321002 174543021 /nfs/dbraw/zinc/54/30/21/174543021.db2.gz NPBJAQKMEUUWCH-ZETCQYMHSA-N 0 0 240.307 0.233 10 0 BCAERN COC[C@H](C)NC(=O)c1csc(N)n1 ZINC000055177079 174546438 /nfs/dbraw/zinc/54/64/38/174546438.db2.gz YPURMAQFNUOKRF-YFKPBYRVSA-N 0 0 215.278 0.490 10 0 BCAERN COC[C@H](O)CN(C)c1c(F)cc(N)cc1F ZINC000042500687 174591621 /nfs/dbraw/zinc/59/16/21/174591621.db2.gz ZWQSWBYDQNGTFP-MRVPVSSYSA-N 0 0 246.257 0.991 10 0 BCAERN CO[C@@H]1CCC[C@@H]1Nc1cncc2nnnn21 ZINC000050374528 174749844 /nfs/dbraw/zinc/74/98/44/174749844.db2.gz CBEHECWJDKPSNG-JGVFFNPUSA-N 0 0 234.263 0.499 10 0 BCAERN CO[C@@H]1CCC[C@@H]1NC(=O)c1cccnc1N ZINC000050705344 174749971 /nfs/dbraw/zinc/74/99/71/174749971.db2.gz LWFDSDVZBRPHKJ-VHSXEESVSA-N 0 0 235.287 0.961 10 0 BCAERN CO[C@@H]1[C@H](C)O[C@H](O)[C@H](OC)[C@]1(C)OC ZINC000255976285 174783018 /nfs/dbraw/zinc/78/30/18/174783018.db2.gz HHISDDYPOXZZDO-CVPUBMOQSA-N 0 0 220.265 0.159 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C[C@@H]2C=CCC2)C1 ZINC000310097737 174775548 /nfs/dbraw/zinc/77/55/48/174775548.db2.gz AILAAZUHTRHABE-IJLUTSLNSA-N 0 0 239.315 0.951 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(C(=O)C[C@H]2CCCO2)C1 ZINC000345484276 174776156 /nfs/dbraw/zinc/77/61/56/174776156.db2.gz HIXUUACPZSSRML-GMTAPVOTSA-N 0 0 243.303 0.164 10 0 BCAERN CO[C@@H]1C[C@H](CO)N(c2nnc(C)s2)C1 ZINC000308804825 174776571 /nfs/dbraw/zinc/77/65/71/174776571.db2.gz ANRPLNBIMJNTEI-HTQZYQBOSA-N 0 0 229.305 0.433 10 0 BCAERN CO[C@H]1CCN(C(=O)[C@]2(OC)CCOC2)C1 ZINC000356302613 174886081 /nfs/dbraw/zinc/88/60/81/174886081.db2.gz QQUZRYIVIKAGDE-ONGXEEELSA-N 0 0 229.276 0.039 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)CC(C)C)C1 ZINC000308825465 174902134 /nfs/dbraw/zinc/90/21/34/174902134.db2.gz HVMGHJKWCNIDKF-UWVGGRQHSA-N 0 0 215.293 0.641 10 0 BCAERN CO[C@H]1C[C@@H](CO)N(C(=O)c2ccsc2)C1 ZINC000309310868 174903770 /nfs/dbraw/zinc/90/37/70/174903770.db2.gz WYLCDKAFGFJSAZ-UWVGGRQHSA-N 0 0 241.312 0.970 10 0 BCAERN CO[C@H]1C[C@H](CO)N(C(=O)COC(C)(C)C)C1 ZINC000310233186 174905323 /nfs/dbraw/zinc/90/53/23/174905323.db2.gz KDTYNPYBMRNXJS-ZJUUUORDSA-N 0 0 245.319 0.410 10 0 BCAERN CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2C1=O ZINC000065743356 174906945 /nfs/dbraw/zinc/90/69/45/174906945.db2.gz ZAKORQDMJYUIOY-GEVIPFJHSA-N 0 0 202.206 0.078 10 0 in-vitro BCAERN CO[C@]1(C(=O)N2CCC[C@H]2C)CCOC1 ZINC000336466010 174912176 /nfs/dbraw/zinc/91/21/76/174912176.db2.gz WUHAXHXLPMCYGU-MWLCHTKSSA-N 0 0 213.277 0.803 10 0 BCAERN CO[C@]1(C(=O)N[C@H]2C[C@@H](O)C2(C)C)CCOC1 ZINC000356796399 174913125 /nfs/dbraw/zinc/91/31/25/174913125.db2.gz OLIQZGXFNUSKDL-YGOYTEALSA-N 0 0 243.303 0.068 10 0 BCAERN COc1cc(OC)cc(O[C@H](C)C(N)=O)c1 ZINC000070124824 175010029 /nfs/dbraw/zinc/01/00/29/175010029.db2.gz YWYMVBRLGDVXQQ-SSDOTTSWSA-N 0 0 225.244 0.956 10 0 BCAERN COc1cc([C@]2(C)NC(=O)NC2=O)ccc1O ZINC000022172052 175018113 /nfs/dbraw/zinc/01/81/13/175018113.db2.gz SFJCJNSRJNXXJT-NSHDSACASA-N 0 0 236.227 0.455 10 0 BCAERN COc1cc2c(cc1O)nc(C)[nH]c2=O ZINC000066322335 175018454 /nfs/dbraw/zinc/01/84/54/175018454.db2.gz QYRJQFCUFIVEBH-UHFFFAOYSA-N 0 0 206.201 0.946 10 0 BCAERN COc1ccc(-c2ncc(C(N)=O)c(N)n2)cc1 ZINC000076900471 175040990 /nfs/dbraw/zinc/04/09/90/175040990.db2.gz KKEUSWZDSDSXLE-UHFFFAOYSA-N 0 0 244.254 0.833 10 0 BCAERN COc1ccc(C(=O)N2CCN(C)CC2)c(N)c1 ZINC000082697728 175056646 /nfs/dbraw/zinc/05/66/46/175056646.db2.gz COMVLVLOCPCFTI-UHFFFAOYSA-N 0 0 249.314 0.665 10 0 BCAERN COc1ccc(C)cc1-n1cc[nH]c(=O)c1=O ZINC000021729610 175073247 /nfs/dbraw/zinc/07/32/47/175073247.db2.gz MITZFVLLMQQCIG-UHFFFAOYSA-N 0 0 232.239 0.843 10 0 BCAERN COc1ccc(CCOC(=O)CN)cc1 ZINC000077302669 175092791 /nfs/dbraw/zinc/09/27/91/175092791.db2.gz CCFDWNDANHGPJO-UHFFFAOYSA-N 0 0 209.245 0.740 10 0 BCAERN COc1ccc(CO)cc1O[C@H]1CCOC1=O ZINC000020032278 175113184 /nfs/dbraw/zinc/11/31/84/175113184.db2.gz DAYSDWDRZMIHIR-JTQLQIEISA-N 0 0 238.239 0.882 10 0 BCAERN COc1ccc(CO)cc1OCC(=O)N(C)C ZINC000020032319 175113207 /nfs/dbraw/zinc/11/32/07/175113207.db2.gz UVTFWYLXXDIGGC-UHFFFAOYSA-N 0 0 239.271 0.655 10 0 BCAERN COc1ccc(C[C@H](C[NH3+])C(=O)[O-])cc1O ZINC000020579601 175117286 /nfs/dbraw/zinc/11/72/86/175117286.db2.gz DGORWEPYSWTKEL-MRVPVSSYSA-N 0 0 225.244 0.603 10 0 BCAERN COc1ccc(N(N)S(C)(=O)=O)cc1 ZINC000071519634 175136797 /nfs/dbraw/zinc/13/67/97/175136797.db2.gz ZNZQQEYAALCPMO-UHFFFAOYSA-N 0 0 216.262 0.335 10 0 BCAERN COc1ccc(N)cc1N1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000037516566 175138374 /nfs/dbraw/zinc/13/83/74/175138374.db2.gz FXUZDZMMVCPCMJ-OCAPTIKFSA-N 0 0 232.239 0.787 10 0 BCAERN COc1ccc(N)cc1N1CCNC1=O ZINC000020213226 175138541 /nfs/dbraw/zinc/13/85/41/175138541.db2.gz XMIWHRIRVAHZER-UHFFFAOYSA-N 0 0 207.233 0.807 10 0 BCAERN COc1ccc(N)cc1O[C@H](C)C(N)=O ZINC000020390730 175138683 /nfs/dbraw/zinc/13/86/83/175138683.db2.gz JUSWIXFJLBKBKJ-ZCFIWIBFSA-N 0 0 210.233 0.530 10 0 BCAERN COc1ccc(NC(=O)C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000008475007 175142425 /nfs/dbraw/zinc/14/24/25/175142425.db2.gz GSRNYSSPAIVGJU-SECBINFHSA-N 0 0 238.243 0.436 10 0 BCAERN COc1ccc(NC(=S)NN)c(OC)c1 ZINC000026513101 175148902 /nfs/dbraw/zinc/14/89/02/175148902.db2.gz UDUUIZZHXOZOLU-UHFFFAOYSA-N 0 0 227.289 0.864 10 0 BCAERN COc1ccc(NCCc2nn[nH]n2)cc1 ZINC000033823605 175150251 /nfs/dbraw/zinc/15/02/51/175150251.db2.gz PSCUTOZLXMPVFS-UHFFFAOYSA-N 0 0 219.248 0.863 10 0 BCAERN COc1ccc(N[C@H]2CCS(=O)(=O)C2)cn1 ZINC000019258533 175155466 /nfs/dbraw/zinc/15/54/66/175155466.db2.gz NECSNTBULJOMHS-VIFPVBQESA-N 0 0 242.300 0.689 10 0 BCAERN COc1ccc(OC)c(CN[C@@H](C)C(N)=O)c1 ZINC000035148737 175165317 /nfs/dbraw/zinc/16/53/17/175165317.db2.gz UUXQOMIKZVWIMW-QMMMGPOBSA-N 0 0 238.287 0.667 10 0 BCAERN COc1ccc(OCc2nc(N)n[nH]2)cc1 ZINC000006793690 175173164 /nfs/dbraw/zinc/17/31/64/175173164.db2.gz OXAZNSDTDDFGFP-UHFFFAOYSA-N 0 0 220.232 0.975 10 0 BCAERN COc1ccc(S(=O)(=O)NO)cc1 ZINC000013813812 175174616 /nfs/dbraw/zinc/17/46/16/175174616.db2.gz MBKXTRZDNQFIJG-UHFFFAOYSA-N 0 0 203.219 0.363 10 0 BCAERN COc1ccc(S(=O)(=O)NN)c(C)c1 ZINC000041228850 175174661 /nfs/dbraw/zinc/17/46/61/175174661.db2.gz ODBQGLBXBDZPBJ-UHFFFAOYSA-N 0 0 216.262 0.156 10 0 BCAERN COc1ccc([C@@H](O)C(N)=O)cc1OC ZINC000045823695 175180840 /nfs/dbraw/zinc/18/08/40/175180840.db2.gz XOBBTBYPWWXVJH-SECBINFHSA-N 0 0 211.217 0.223 10 0 BCAERN COc1ccc([C@H](C(N)=O)N(C)C)cc1OC ZINC000049829245 175187439 /nfs/dbraw/zinc/18/74/39/175187439.db2.gz OHYWGHYNYFFFOD-LLVKDONJSA-N 0 0 238.287 0.792 10 0 BCAERN COc1ccc([C@H]2NC(=O)O[C@H]2CO)cc1 ZINC000003916068 175197826 /nfs/dbraw/zinc/19/78/26/175197826.db2.gz BUIFCOFNXXUCMV-VHSXEESVSA-N 0 0 223.228 0.837 10 0 BCAERN COc1ccc2c(c1OC)C(=O)NCC2 ZINC000044185125 175222157 /nfs/dbraw/zinc/22/21/57/175222157.db2.gz MHSCMDMJLDTYPC-UHFFFAOYSA-N 0 0 207.229 0.990 10 0 BCAERN COc1ccc2oc(=O)c(C(=O)CN)cc2c1 ZINC000020389881 175230988 /nfs/dbraw/zinc/23/09/88/175230988.db2.gz AMQQURSCNZTZCG-UHFFFAOYSA-N 0 0 233.223 0.943 10 0 BCAERN COc1cccc(-c2ncc(C(N)=O)c(N)n2)c1 ZINC000076900373 175237366 /nfs/dbraw/zinc/23/73/66/175237366.db2.gz RKEVVMPTYMBOIS-UHFFFAOYSA-N 0 0 244.254 0.833 10 0 BCAERN COc1cccc(CO)c1O[C@@H]1CCOC1=O ZINC000035413210 175269683 /nfs/dbraw/zinc/26/96/83/175269683.db2.gz NIQZKDHSOODAOO-SNVBAGLBSA-N 0 0 238.239 0.882 10 0 BCAERN COc1cccc(CO)c1O[C@H]1CCOC1=O ZINC000035413211 175270112 /nfs/dbraw/zinc/27/01/12/175270112.db2.gz NIQZKDHSOODAOO-JTQLQIEISA-N 0 0 238.239 0.882 10 0 BCAERN COc1cccc(CSC[C@H](O)CO)n1 ZINC000086660857 175270414 /nfs/dbraw/zinc/27/04/14/175270414.db2.gz UPXPZVBOUGNZLR-SECBINFHSA-N 0 0 229.301 0.677 10 0 BCAERN COc1cccc(F)c1S(N)(=O)=O ZINC000040571999 175274779 /nfs/dbraw/zinc/27/47/79/175274779.db2.gz CQRRSWTXGCCKJF-UHFFFAOYSA-N 0 0 205.210 0.482 10 0 BCAERN COc1cccc(N(C)CC[C@@H]([NH3+])C(=O)[O-])c1 ZINC000062528422 175275554 /nfs/dbraw/zinc/27/55/54/175275554.db2.gz YNOQHEARJFPJOD-LLVKDONJSA-N 0 0 238.287 0.933 10 0 BCAERN COc1cccc2c(NN)cc(=O)[nH]c12 ZINC000090554929 175299730 /nfs/dbraw/zinc/29/97/30/175299730.db2.gz WFJPUKICSOKHJA-UHFFFAOYSA-N 0 0 205.217 0.822 10 0 BCAERN COc1cccc2c1CC[NH2+][C@@H]2C(=O)[O-] ZINC000082378228 175301194 /nfs/dbraw/zinc/30/11/94/175301194.db2.gz UBHJKSCECHWTGU-JTQLQIEISA-N 0 0 207.229 0.967 10 0 BCAERN COc1ccccc1N[C@H]1CC(=O)NC1=O ZINC000036853490 175338651 /nfs/dbraw/zinc/33/86/51/175338651.db2.gz JHZYOHZWNCFYSF-QMMMGPOBSA-N 0 0 220.228 0.522 10 0 BCAERN COc1ccccc1OC[C@@H](CO)OC(N)=O ZINC000049035237 175341288 /nfs/dbraw/zinc/34/12/88/175341288.db2.gz SGJBZNIRQFJMEA-MRVPVSSYSA-N 0 0 241.243 0.530 10 0 in-vitro BCAERN COc1ccccc1S(=O)(=O)NO ZINC000071508564 175342323 /nfs/dbraw/zinc/34/23/23/175342323.db2.gz SIHWDTFBKAWHNR-UHFFFAOYSA-N 0 0 203.219 0.363 10 0 BCAERN COc1ccnc(N2C[C@@H](F)C[C@@H]2CO)n1 ZINC000363743329 175362056 /nfs/dbraw/zinc/36/20/56/175362056.db2.gz JHMKOXKMKHHRBM-JGVFFNPUSA-N 0 0 227.239 0.394 10 0 BCAERN COc1ccnc2sc(C(N)=O)c(N)c21 ZINC000038417511 175368968 /nfs/dbraw/zinc/36/89/68/175368968.db2.gz MBAHGHSNYQXCQX-UHFFFAOYSA-N 0 0 223.257 0.986 10 0 BCAERN COc1cncc(OC2CC2)c1C(N)=O ZINC000095731125 175386468 /nfs/dbraw/zinc/38/64/68/175386468.db2.gz NRSUENOLOHOQGM-UHFFFAOYSA-N 0 0 208.217 0.730 10 0 BCAERN COc1nc(Cl)nc(N[C@H](C)CO)n1 ZINC000061514040 175392611 /nfs/dbraw/zinc/39/26/11/175392611.db2.gz WYSAPDDVUGCJMS-SCSAIBSYSA-N 0 0 218.644 0.326 10 0 BCAERN COc1nc(NCc2cn[nH]c2)nc(OC)n1 ZINC000061451347 175395716 /nfs/dbraw/zinc/39/57/16/175395716.db2.gz ARAWDPPVAMZKDO-UHFFFAOYSA-N 0 0 236.235 0.224 10 0 BCAERN COc1nc(NC[C@H](O)C2CC2)nc(OC)n1 ZINC000071306229 175396227 /nfs/dbraw/zinc/39/62/27/175396227.db2.gz AZSXZFQHBVJOIT-ZETCQYMHSA-N 0 0 240.263 0.072 10 0 BCAERN COc1nc(Sc2nncn2C)ccc1N ZINC000037077878 175396884 /nfs/dbraw/zinc/39/68/84/175396884.db2.gz QNHPUMFFEOYAHT-UHFFFAOYSA-N 0 0 237.288 0.952 10 0 BCAERN COc1ncccc1[C@H](N)c1nccn1C ZINC000061446623 175411138 /nfs/dbraw/zinc/41/11/38/175411138.db2.gz BKFVBHKJRRLHEE-VIFPVBQESA-N 0 0 218.260 0.872 10 0 BCAERN COc1nn(C)cc1N[C@H](C)CC(N)=O ZINC000309079441 175416906 /nfs/dbraw/zinc/41/69/06/175416906.db2.gz NUYPXHVNZIAGJG-ZCFIWIBFSA-N 0 0 212.253 0.105 10 0 BCAERN CS[C@@H](C)C(=O)N[C@H]1CCc2ncnn2C1 ZINC000112648865 175537109 /nfs/dbraw/zinc/53/71/09/175537109.db2.gz OUEWROHWMOEWMM-YUMQZZPRSA-N 0 0 240.332 0.461 10 0 BCAERN CSc1nc(=O)n(CCO)c2c1CCC2 ZINC000009852108 175587067 /nfs/dbraw/zinc/58/70/67/175587067.db2.gz XHWNBAXLBVLXMS-UHFFFAOYSA-N 0 0 226.301 0.446 10 0 BCAERN CSc1nc2nnc(C(C)=O)c(C)n2n1 ZINC000072452920 175590186 /nfs/dbraw/zinc/59/01/86/175590186.db2.gz CJBTVLLOTPMCMX-UHFFFAOYSA-N 0 0 223.261 0.752 10 0 BCAERN C[C@@H](C(N)=O)n1c(N)nc2c1cccc2F ZINC000037421517 175631870 /nfs/dbraw/zinc/63/18/70/175631870.db2.gz USXPYDHSHXGESH-YFKPBYRVSA-N 0 0 222.223 0.804 10 0 BCAERN C[C@@H](C[NH3+])C(=O)N1c2ccccc2C[C@H]1C(=O)[O-] ZINC000054342957 175704528 /nfs/dbraw/zinc/70/45/28/175704528.db2.gz NSIGHHVFPUPKMT-KWQFWETISA-N 0 0 248.282 0.624 10 0 BCAERN C[C@@H](CO)NC(=O)N1CCSCC1 ZINC000306485688 175753010 /nfs/dbraw/zinc/75/30/10/175753010.db2.gz HISGXRCDUVOTPH-ZETCQYMHSA-N 0 0 204.295 0.126 10 0 BCAERN C[C@@H](N(C)C(=O)c1nc(N)n[nH]1)C(C)(C)C ZINC000055167489 175792578 /nfs/dbraw/zinc/79/25/78/175792578.db2.gz JCNIUKBKAYCJNL-ZCFIWIBFSA-N 0 0 225.296 0.894 10 0 BCAERN C[C@@H]([NH3+])C(=O)NC1(C(=O)[O-])CCCCCC1 ZINC000040481780 175796446 /nfs/dbraw/zinc/79/64/46/175796446.db2.gz YAQNGWXMPZCTCO-MRVPVSSYSA-N 0 0 228.292 0.627 10 0 BCAERN C[C@@H](NC(=O)[C@H]1CNC(=O)C1)c1ccccc1 ZINC000107152976 175846093 /nfs/dbraw/zinc/84/60/93/175846093.db2.gz MSHZIRXASNIKOH-MWLCHTKSSA-N 0 0 232.283 1.000 10 0 BCAERN C[C@@H]([NH2+][C@H](C(=O)[O-])C1CC1)C(=O)NC(C)(C)C ZINC000054522436 175919253 /nfs/dbraw/zinc/91/92/53/175919253.db2.gz BLJUMSDHXVDJNK-APPZFPTMSA-N 0 0 242.319 0.742 10 0 BCAERN C[C@@H](Nc1ccc(Cl)nn1)C(N)=O ZINC000035795805 175930573 /nfs/dbraw/zinc/93/05/73/175930573.db2.gz SYESEYNDVMECEP-SCSAIBSYSA-N 0 0 200.629 0.416 10 0 BCAERN C[C@@H](OC(=O)c1ccc(F)c(N)c1)C(N)=O ZINC000041047946 176001680 /nfs/dbraw/zinc/00/16/80/176001680.db2.gz JZXUZDGWISLMCJ-RXMQYKEDSA-N 0 0 226.207 0.439 10 0 BCAERN C[C@@H](OC(=O)c1sccc1N)C(=O)N(C)C ZINC000041048182 176001790 /nfs/dbraw/zinc/00/17/90/176001790.db2.gz KHFWEAKOLFDQRH-ZCFIWIBFSA-N 0 0 242.300 0.964 10 0 BCAERN C[C@@H](Oc1cccc(CO)c1)C(=O)NC(N)=O ZINC000020422919 176005048 /nfs/dbraw/zinc/00/50/48/176005048.db2.gz FUHRMKUOCBTGKZ-SSDOTTSWSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@@H](c1ccccc1)N(C)C(=O)CN1CC(O)C1 ZINC000071214569 176019518 /nfs/dbraw/zinc/01/95/18/176019518.db2.gz RJTJADXHOOGMGE-NSHDSACASA-N 0 0 248.326 0.883 10 0 BCAERN C[C@@H]1C(=O)NCCN1C(=O)c1cccn1C1CC1 ZINC000104145045 176046033 /nfs/dbraw/zinc/04/60/33/176046033.db2.gz CLJUVZDIYAPWPE-SECBINFHSA-N 0 0 247.298 0.784 10 0 BCAERN C[C@@H]1C(=O)OC2(CC[NH+](C)CC2)[C@@H]1C(=O)[O-] ZINC000039110999 176047102 /nfs/dbraw/zinc/04/71/02/176047102.db2.gz IJRIVBGOBYWUOO-YUMQZZPRSA-N 0 0 227.260 0.345 10 0 BCAERN C[C@@H]1CC(=O)N(Cc2ccnc(N)c2)C1=O ZINC000052733805 176049162 /nfs/dbraw/zinc/04/91/62/176049162.db2.gz GLJOFJNJVZFUPC-SSDOTTSWSA-N 0 0 219.244 0.559 10 0 BCAERN C[C@@H]1CCCCN1C(=O)C[NH2+]CC(=O)[O-] ZINC000035385426 176067030 /nfs/dbraw/zinc/06/70/30/176067030.db2.gz VJUSNVAXMCIPPP-MRVPVSSYSA-N 0 0 214.265 0.062 10 0 BCAERN C[C@@H]1CCCC[C@@H]1NC(=O)c1nc(N)n[nH]1 ZINC000055164286 176081030 /nfs/dbraw/zinc/08/10/30/176081030.db2.gz NWAXNKMEBCPDMX-RQJHMYQMSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@@H]1CCCC[C@@]1(C(=O)[O-])[NH+]1CCNCC1 ZINC000037963240 176083149 /nfs/dbraw/zinc/08/31/49/176083149.db2.gz ANSPUWKFMUSJSI-ZYHUDNBSSA-N 0 0 226.320 0.925 10 0 BCAERN C[C@@H]1CCCC[C@H]1NC(=O)C1=NNC(=O)CC1 ZINC000035132802 176086939 /nfs/dbraw/zinc/08/69/39/176086939.db2.gz TVCRQDZUGFVMPN-RKDXNWHRSA-N 0 0 237.303 0.947 10 0 BCAERN C[C@@H]1CCCN1C(=O)c1ccc(N)nn1 ZINC000050693028 176107374 /nfs/dbraw/zinc/10/73/74/176107374.db2.gz CQQHRNVHSCUNOQ-SSDOTTSWSA-N 0 0 206.249 0.683 10 0 BCAERN C[C@@H]1CCC[C@@H]1CNC(=O)[C@H]1CNC(=O)C1 ZINC000300244492 176128378 /nfs/dbraw/zinc/12/83/78/176128378.db2.gz XUNIBBIPSGIOHB-OPRDCNLKSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@H]1CCC[C@H](NC(=O)c2nonc2N)C1 ZINC000049835083 176143273 /nfs/dbraw/zinc/14/32/73/176143273.db2.gz LCVMSIZTOZTENV-RQJHMYQMSA-N 0 0 224.264 0.960 10 0 BCAERN C[C@@H]1CCC[C@H]1C(=O)NC(C)(CO)CO ZINC000229017277 176146892 /nfs/dbraw/zinc/14/68/92/176146892.db2.gz KHTVTZOTPBULER-RKDXNWHRSA-N 0 0 215.293 0.282 10 0 BCAERN C[C@@H]1CCN(C(=O)C2CCC(=O)CC2)C[C@@H]1O ZINC000329137024 176154696 /nfs/dbraw/zinc/15/46/96/176154696.db2.gz DAVSQZICDKJVLR-SKDRFNHKSA-N 0 0 239.315 0.975 10 0 BCAERN C[C@@H]1CCN(C(=O)c2nc(N)n[nH]2)[C@H](C)C1 ZINC000055169746 176165720 /nfs/dbraw/zinc/16/57/20/176165720.db2.gz GCPGTUYQVWRIMX-RNFRBKRXSA-N 0 0 223.280 0.648 10 0 BCAERN C[C@@H]1CCN(S(=O)(=O)c2ccc(N)nc2)C1 ZINC000050669650 176178669 /nfs/dbraw/zinc/17/86/69/176178669.db2.gz MEBLUKLLPMGGLV-MRVPVSSYSA-N 0 0 241.316 0.694 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N1CCC(=O)CC1 ZINC000123831670 176191334 /nfs/dbraw/zinc/19/13/34/176191334.db2.gz VXVSKHXORAAHAV-SCZZXKLOSA-N 0 0 211.261 0.603 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)N(C)CC(=O)N(C)C)O1 ZINC000124339040 176195006 /nfs/dbraw/zinc/19/50/06/176195006.db2.gz BQMMGCBILOXNMN-BDAKNGLRSA-N 0 0 228.292 0.101 10 0 BCAERN C[C@@H]1CC[C@@H](CNC(=O)[C@H]2CNC(=O)C2)C1 ZINC000300242026 176205335 /nfs/dbraw/zinc/20/53/35/176205335.db2.gz LEPAHGPWWCEDSH-OPRDCNLKSA-N 0 0 224.304 0.675 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N(CCO)CC2CC2)O1 ZINC000339769438 176220084 /nfs/dbraw/zinc/22/00/84/176220084.db2.gz NFLHLOWPLJBDRC-MWLCHTKSSA-N 0 0 227.304 0.785 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NC[C@@H]2CCCO2)O1 ZINC000121686471 176220504 /nfs/dbraw/zinc/22/05/04/176220504.db2.gz UZURKXYOJCPDJF-KXUCPTDWSA-N 0 0 213.277 0.849 10 0 BCAERN C[C@@H]1CN(C(=O)[C@@H]2CCC[NH2+]C2)C[C@@H]1C(=O)[O-] ZINC000104220409 176254683 /nfs/dbraw/zinc/25/46/83/176254683.db2.gz RTKJTAJXKHQIAA-BBBLOLIVSA-N 0 0 240.303 0.165 10 0 BCAERN C[C@@H]1CN(C(=O)c2cc(N)c[nH]2)CCCO1 ZINC000061913621 176259817 /nfs/dbraw/zinc/25/98/17/176259817.db2.gz QRVXLYRSAKSIAT-MRVPVSSYSA-N 0 0 223.276 0.848 10 0 BCAERN C[C@@H]1CN(CCn2cc(N)cn2)[C@H](C)CO1 ZINC000050614684 176296704 /nfs/dbraw/zinc/29/67/04/176296704.db2.gz IEGDDXXKSHCYMD-NXEZZACHSA-N 0 0 224.308 0.575 10 0 BCAERN C[C@@H]1CN(c2cncc3nncn32)C[C@H]1CO ZINC000330079868 176320294 /nfs/dbraw/zinc/32/02/94/176320294.db2.gz IZPDDTQAJKLMBV-BDAKNGLRSA-N 0 0 233.275 0.189 10 0 BCAERN C[C@@H]1CN(c2ccccn2)S(=O)(=O)O1 ZINC000143631414 176320306 /nfs/dbraw/zinc/32/03/06/176320306.db2.gz OULBFTVYYKRYRX-SSDOTTSWSA-N 0 0 214.246 0.552 10 0 BCAERN C[C@@H]1CN(c2ncns2)C[C@H](CO)O1 ZINC000299915692 176321968 /nfs/dbraw/zinc/32/19/68/176321968.db2.gz RJIOVCMSIOFMGV-RNFRBKRXSA-N 0 0 215.278 0.124 10 0 BCAERN C[C@@H]1COCC[N@@H+]1CC(C)(C)C(=O)[O-] ZINC000051287891 176335457 /nfs/dbraw/zinc/33/54/57/176335457.db2.gz CPJYYKJDVFWREM-MRVPVSSYSA-N 0 0 201.266 0.818 10 0 BCAERN C[C@@H]1COCCN1CCn1cc(N)ccc1=O ZINC000035773439 176336042 /nfs/dbraw/zinc/33/60/42/176336042.db2.gz XPJUGSVUSCHJAG-SNVBAGLBSA-N 0 0 237.303 0.151 10 0 BCAERN C[C@@H]1COCC[C@@H]1C(=O)NC[C@H]1CCC[C@H]1O ZINC000305860323 176338875 /nfs/dbraw/zinc/33/88/75/176338875.db2.gz FSIJMEFOGINZPF-WISYIIOYSA-N 0 0 241.331 0.936 10 0 BCAERN C[C@@H]1CSC2=C(S1)C(=O)NC2=O ZINC000196353107 176349231 /nfs/dbraw/zinc/34/92/31/176349231.db2.gz JKDPFGPLZGFZCI-GSVOUGTGSA-N 0 0 201.272 0.723 10 0 BCAERN C[C@@H]1CSC(N[C@@H]2CCCNC2=O)=N1 ZINC000050396874 176349382 /nfs/dbraw/zinc/34/93/82/176349382.db2.gz WHGZVMMPEYBBMC-RNFRBKRXSA-N 0 0 213.306 0.346 10 0 BCAERN C[C@@H]1C[C@@H]1CN(C)c1ncc(N)cc1C(N)=O ZINC000104406635 176392106 /nfs/dbraw/zinc/39/21/06/176392106.db2.gz WFBZXSHKCDHODG-HTQZYQBOSA-N 0 0 234.303 0.855 10 0 BCAERN C[C@@H]1C[C@@H]1CNC(=O)C1=NNC(=O)CC1 ZINC000135994261 176392818 /nfs/dbraw/zinc/39/28/18/176392818.db2.gz ZUUSZPBQBDXLQQ-RNFRBKRXSA-N 0 0 209.249 0.025 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)C[C@H]1CCCO1 ZINC000337795281 176454423 /nfs/dbraw/zinc/45/44/23/176454423.db2.gz VROAQYAGXDBLQV-AEJSXWLSSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H]1NC(=O)CC[C@@H]1NC(=O)[C@@]1(C)CCCO1 ZINC000337793106 176455738 /nfs/dbraw/zinc/45/57/38/176455738.db2.gz URIBDSKAGRGZDC-HOTUBEGUSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@@H]1CCCCO1 ZINC000337774956 176456123 /nfs/dbraw/zinc/45/61/23/176456123.db2.gz JKSBQQGZOFJVRH-AEJSXWLSSA-N 0 0 240.303 0.339 10 0 BCAERN C[C@@H]1NC(=O)[C@H]1NC(=O)OCc1ccccc1 ZINC000027562155 176457700 /nfs/dbraw/zinc/45/77/00/176457700.db2.gz NLIIGHUGRWVWMF-WPRPVWTQSA-N 0 0 234.255 0.800 10 0 BCAERN C[C@@H]1OCC[C@@H]1C(=O)N(C)CC1CC(O)C1 ZINC000086759320 176468238 /nfs/dbraw/zinc/46/82/38/176468238.db2.gz ANIRSWWWMVQKQO-PMUOWJKOSA-N 0 0 227.304 0.641 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)NC1CCOCC1 ZINC000125673555 176478723 /nfs/dbraw/zinc/47/87/23/176478723.db2.gz UODNUXWPEBQAER-WCBMZHEXSA-N 0 0 228.292 0.642 10 0 BCAERN C[C@@H]1OCC[C@H]1NC(=O)[C@]1(C)CCC(=O)NC1 ZINC000368535488 176479776 /nfs/dbraw/zinc/47/97/76/176479776.db2.gz WZRUTFCPFGELQG-YGOYTEALSA-N 0 0 240.303 0.196 10 0 BCAERN C[C@@H]1c2ccsc2CCN1S(N)(=O)=O ZINC000074039164 176507570 /nfs/dbraw/zinc/50/75/70/176507570.db2.gz YOFGNVXMQHHFHT-ZCFIWIBFSA-N 0 0 232.330 0.871 10 0 BCAERN C[C@@]([NH3+])(Cn1cnc2ccccc21)C(=O)[O-] ZINC000045434104 176512381 /nfs/dbraw/zinc/51/23/81/176512381.db2.gz KDLFEYCBILUHKC-LLVKDONJSA-N 0 0 219.244 0.838 10 0 BCAERN C[C@@](NCC(F)(F)F)(C(N)=O)c1ccccn1 ZINC000037972828 176512747 /nfs/dbraw/zinc/51/27/47/176512747.db2.gz DXQDZMKJDFWRGD-VIFPVBQESA-N 0 0 247.220 0.934 10 0 BCAERN C[C@@]1(C(=O)NCCO)CC1(Cl)Cl ZINC000098067090 176525283 /nfs/dbraw/zinc/52/52/83/176525283.db2.gz BIKCTXYMWDJSMK-LURJTMIESA-N 0 0 212.076 0.679 10 0 BCAERN C[C@H](CN(C)C(=O)N1CCC[C@@H]([NH3+])C1)C(=O)[O-] ZINC000042709424 176649168 /nfs/dbraw/zinc/64/91/68/176649168.db2.gz FZAXRXCJKLKSPA-RKDXNWHRSA-N 0 0 243.307 0.182 10 0 BCAERN C[C@H](C[NH3+])C(=O)N[C@@H](C(=O)[O-])C1CCCCC1 ZINC000054343316 176656780 /nfs/dbraw/zinc/65/67/80/176656780.db2.gz SNBDJMHJBBVFLY-PSASIEDQSA-N 0 0 242.319 0.731 10 0 BCAERN C[C@H](CNC(=O)N(C)CCC[NH+](C)C)C(=O)[O-] ZINC000104199509 176673615 /nfs/dbraw/zinc/67/36/15/176673615.db2.gz AUVPVXKWLSTSDK-SECBINFHSA-N 0 0 245.323 0.300 10 0 BCAERN C[C@H](CNC(=O)c1ccc(C[NH3+])cc1)C(=O)[O-] ZINC000054335068 176676572 /nfs/dbraw/zinc/67/65/72/176676572.db2.gz ISOUWDPZVTUFPD-MRVPVSSYSA-N 0 0 236.271 0.596 10 0 BCAERN C[C@H](CNc1nnnn1CCO)c1ccccc1 ZINC000041689095 176688131 /nfs/dbraw/zinc/68/81/31/176688131.db2.gz NPGGHXDNYCLCIL-SNVBAGLBSA-N 0 0 247.302 0.881 10 0 BCAERN C[C@H](CO)NC(=O)Cc1ccccc1N ZINC000035599195 176702196 /nfs/dbraw/zinc/70/21/96/176702196.db2.gz IHHWTJPUMXQPNJ-MRVPVSSYSA-N 0 0 208.261 0.308 10 0 BCAERN C[C@H](Cn1cccn1)NC(=O)c1cc(N)c[nH]1 ZINC000042538442 176730392 /nfs/dbraw/zinc/73/03/92/176730392.db2.gz BYGWGKXOWNDNFM-MRVPVSSYSA-N 0 0 233.275 0.612 10 0 BCAERN C[C@H](N[C@@H]1CC(=O)NC1=O)c1ccncc1 ZINC000036853659 176891689 /nfs/dbraw/zinc/89/16/89/176891689.db2.gz IQGTUTQZDNHXSQ-IONNQARKSA-N 0 0 219.244 0.147 10 0 BCAERN C[C@H](Nc1ccc2c(c1)C(=O)N(C)C2=O)C(N)=O ZINC000034937882 176934122 /nfs/dbraw/zinc/93/41/22/176934122.db2.gz LGGHJHNWGXHKFB-LURJTMIESA-N 0 0 247.254 0.198 10 0 BCAERN C[C@H](Nc1ncc(N)cn1)c1nncn1C ZINC000050417301 176939180 /nfs/dbraw/zinc/93/91/80/176939180.db2.gz GADGHBZMXMLTOL-LURJTMIESA-N 0 0 219.252 0.360 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1cc(N)cc(N)c1 ZINC000051817173 176969762 /nfs/dbraw/zinc/96/97/62/176969762.db2.gz JJNHFUVYGMYUJY-ZETCQYMHSA-N 0 0 223.276 0.304 10 0 BCAERN C[C@H](O)CN(C)C(=O)c1ccnc(N)c1 ZINC000051843886 176969900 /nfs/dbraw/zinc/96/99/00/176969900.db2.gz WLHHNQYFBWLBRL-ZETCQYMHSA-N 0 0 209.249 0.117 10 0 BCAERN C[C@H](O)CNS(=O)(=O)c1ccc(F)c(N)c1 ZINC000035599673 176989279 /nfs/dbraw/zinc/98/92/79/176989279.db2.gz GZKLOUKDBFFPDT-LURJTMIESA-N 0 0 248.279 0.067 10 0 BCAERN C[C@H](O)CNc1nccn(C(C)(C)C)c1=O ZINC000061762880 176993178 /nfs/dbraw/zinc/99/31/78/176993178.db2.gz VXJUUWKTKSPYSF-QMMMGPOBSA-N 0 0 225.292 0.791 10 0 BCAERN C[C@@H](NC(=O)c1cncs1)[C@H](C)O ZINC000307691716 177004848 /nfs/dbraw/zinc/00/48/48/177004848.db2.gz QAMNPBOIKPWXOY-RITPCOANSA-N 0 0 200.263 0.642 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C1CC(F)(F)C1 ZINC000306976210 177010297 /nfs/dbraw/zinc/01/02/97/177010297.db2.gz AEVXCVRNKGGXGK-WDSKDSINSA-N 0 0 207.220 0.917 10 0 BCAERN C[C@H](O)[C@H](N)c1nc(-c2ccccn2)no1 ZINC000021516436 177012979 /nfs/dbraw/zinc/01/29/79/177012979.db2.gz FPMCPXHPQRTLBD-XPUUQOCRSA-N 0 0 220.232 0.512 10 0 BCAERN C[C@H](O)[C@H]([NH3+])c1nnc(C2CCCC2)[nH]1 ZINC000041058808 177013288 /nfs/dbraw/zinc/01/32/88/177013288.db2.gz SWLDGSWPHAICJE-XPUUQOCRSA-N 0 0 210.281 0.843 10 0 BCAERN C[C@H](O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1 ZINC000049549538 177018187 /nfs/dbraw/zinc/01/81/87/177018187.db2.gz GGJHZYFLRGQDFQ-KWQFWETISA-N 0 0 248.282 0.957 10 0 BCAERN C[C@H](OC(=O)c1cc(N)ccc1F)C(N)=O ZINC000041048112 177020269 /nfs/dbraw/zinc/02/02/69/177020269.db2.gz TXMWRPYESNAHQH-YFKPBYRVSA-N 0 0 226.207 0.439 10 0 BCAERN C[C@H](OC(=O)c1ccc(F)c(N)c1)C(N)=O ZINC000041047945 177020455 /nfs/dbraw/zinc/02/04/55/177020455.db2.gz JZXUZDGWISLMCJ-YFKPBYRVSA-N 0 0 226.207 0.439 10 0 BCAERN C[C@H](OCCOc1ccccc1)C(N)=O ZINC000061679725 177021145 /nfs/dbraw/zinc/02/11/45/177021145.db2.gz IKWOBYXWUVAACK-VIFPVBQESA-N 0 0 209.245 0.956 10 0 BCAERN C[C@H](Oc1cccc(CO)c1)C(=O)NC(N)=O ZINC000020422920 177022979 /nfs/dbraw/zinc/02/29/79/177022979.db2.gz FUHRMKUOCBTGKZ-ZETCQYMHSA-N 0 0 238.243 0.141 10 0 BCAERN C[C@H](c1ccc(F)cc1)n1c(N)cc(=O)[nH]c1=O ZINC000049509098 177034013 /nfs/dbraw/zinc/03/40/13/177034013.db2.gz NXXNTZIRKNJPLG-SSDOTTSWSA-N 0 0 249.245 0.867 10 0 BCAERN C[C@H]1C(=O)NCCN1C(=O)c1cccn1C1CC1 ZINC000104145048 177059156 /nfs/dbraw/zinc/05/91/56/177059156.db2.gz CLJUVZDIYAPWPE-VIFPVBQESA-N 0 0 247.298 0.784 10 0 BCAERN C[C@H]1CCCC[C@H]1NC(=O)c1nc(N)n[nH]1 ZINC000055164295 177089177 /nfs/dbraw/zinc/08/91/77/177089177.db2.gz NWAXNKMEBCPDMX-NKWVEPMBSA-N 0 0 223.280 0.695 10 0 BCAERN C[C@H]1CN(C(=O)c2cc(N)ccn2)CCO1 ZINC000050697913 177226014 /nfs/dbraw/zinc/22/60/14/177226014.db2.gz WGGMXMYREZOQOD-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1CN(C(=O)c2cc[nH]n2)CCS1 ZINC000171571208 177226175 /nfs/dbraw/zinc/22/61/75/177226175.db2.gz VAQDBHZQYSIANU-ZETCQYMHSA-N 0 0 211.290 0.987 10 0 BCAERN C[C@@H]1CN(C(=O)c2cccnc2N)C[C@H](C)O1 ZINC000050201133 177229248 /nfs/dbraw/zinc/22/92/48/177229248.db2.gz MVNBXNRYLFGYHV-DTORHVGOSA-N 0 0 235.287 0.913 10 0 BCAERN C[C@H]1CN(C(=O)c2cn[nH]c2)C[C@H](C)O1 ZINC000036164933 177231022 /nfs/dbraw/zinc/23/10/22/177231022.db2.gz LNZDAZDNSYAIQL-YUMQZZPRSA-N 0 0 209.249 0.659 10 0 BCAERN C[C@H]1CN(CC(=O)Nc2ccccc2N)CCO1 ZINC000022151387 177243605 /nfs/dbraw/zinc/24/36/05/177243605.db2.gz NDPKRDSUQVPJEP-JTQLQIEISA-N 0 0 249.314 0.928 10 0 BCAERN C[C@H]1C[NH2+]CCN1Cc1ccc(C(=O)[O-])o1 ZINC000054374072 177284153 /nfs/dbraw/zinc/28/41/53/177284153.db2.gz JSXZTYKYPVVQMB-QMMMGPOBSA-N 0 0 224.260 0.772 10 0 BCAERN C[C@H]1COCCN1C(=O)C1CCOCC1 ZINC000071883345 177289308 /nfs/dbraw/zinc/28/93/08/177289308.db2.gz NPDNWFARBWLMSA-VIFPVBQESA-N 0 0 213.277 0.660 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccc(N)nc1 ZINC000050212381 177290333 /nfs/dbraw/zinc/29/03/33/177290333.db2.gz YZMCJDBGTVGDNZ-QMMMGPOBSA-N 0 0 221.260 0.525 10 0 BCAERN C[C@H]1COCCN1C(=O)c1ccnc2n[nH]nc21 ZINC000328799587 177290815 /nfs/dbraw/zinc/29/08/15/177290815.db2.gz XRGUTQSUMQZXLO-ZETCQYMHSA-N 0 0 247.258 0.214 10 0 BCAERN C[C@H](CN1[C@H](C)COC[C@@H]1C)CS(C)(=O)=O ZINC000119365457 177297709 /nfs/dbraw/zinc/29/77/09/177297709.db2.gz ISXWAJWSBGUUQF-MXWKQRLJSA-N 0 0 249.376 0.776 10 0 BCAERN C[C@@H]1COC[C@H](C)N1C(=O)Cn1cccn1 ZINC000130889076 177298105 /nfs/dbraw/zinc/29/81/05/177298105.db2.gz OJVIZMJGFVAGJC-AOOOYVTPSA-N 0 0 223.276 0.519 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)C2=NNC(=O)CC2)C1 ZINC000035128225 177310118 /nfs/dbraw/zinc/31/01/18/177310118.db2.gz QADIPKWHIZGJCP-DTORHVGOSA-N 0 0 237.303 0.757 10 0 BCAERN C[C@@H]1C[C@H](C)CN(C(=O)Cn2cc(N)cn2)C1 ZINC000035320903 177311045 /nfs/dbraw/zinc/31/10/45/177311045.db2.gz ASGGXNIGYWGMKV-AOOOYVTPSA-N 0 0 236.319 0.970 10 0 BCAERN C[C@H]1C[C@@H]1CNC(=O)C1=NNC(=O)CC1 ZINC000135994291 177343417 /nfs/dbraw/zinc/34/34/17/177343417.db2.gz ZUUSZPBQBDXLQQ-NKWVEPMBSA-N 0 0 209.249 0.025 10 0 BCAERN C[C@H]1C[C@@H]1NC(=O)C(=O)Nc1ccc(F)cn1 ZINC000193183159 177346356 /nfs/dbraw/zinc/34/63/56/177346356.db2.gz VUUCGCMRFCLVFU-XPUUQOCRSA-N 0 0 237.234 0.684 10 0 BCAERN C[C@H]1C[C@@H]1NS(=O)(=O)c1ccc(N)cc1 ZINC000052271615 177350391 /nfs/dbraw/zinc/35/03/91/177350391.db2.gz KCELPYOWILMBMX-XVKPBYJWSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1C[C@@H]1Nc1ncccc1S(N)(=O)=O ZINC000301281094 177350679 /nfs/dbraw/zinc/35/06/79/177350679.db2.gz QBAJZTLEBIQEEQ-BQBZGAKWSA-N 0 0 227.289 0.549 10 0 BCAERN C[C@H]1C[C@H](C)CN(C(=O)C[NH2+]CCC(=O)[O-])C1 ZINC000035386533 177358097 /nfs/dbraw/zinc/35/80/97/177358097.db2.gz RWEYHTVGUATIPL-UWVGGRQHSA-N 0 0 242.319 0.555 10 0 BCAERN C[C@H]1C[C@H]1C(=O)N(C)CCC(N)=S ZINC000019834426 177375015 /nfs/dbraw/zinc/37/50/15/177375015.db2.gz OPCHWTMOHJBNFD-NKWVEPMBSA-N 0 0 200.307 0.777 10 0 BCAERN C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCCC1 ZINC000047532341 177376301 /nfs/dbraw/zinc/37/63/01/177376301.db2.gz DVOIDDXLELDNBR-VHSXEESVSA-N 0 0 224.304 0.771 10 0 BCAERN C[C@H]1C[C@H]1NC(=O)Cc1ccc(N)cn1 ZINC000229619986 177383106 /nfs/dbraw/zinc/38/31/06/177383106.db2.gz FVCDZZZFGQUUKL-OIBJUYFYSA-N 0 0 205.261 0.731 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccnc(N)c1 ZINC000052302720 177386222 /nfs/dbraw/zinc/38/62/22/177386222.db2.gz SLKUULQXTCXVRC-POYBYMJQSA-N 0 0 227.289 0.351 10 0 BCAERN C[C@H]1C[C@H]1NS(=O)(=O)c1ccc(N)cc1 ZINC000052271619 177386235 /nfs/dbraw/zinc/38/62/35/177386235.db2.gz KCELPYOWILMBMX-OIBJUYFYSA-N 0 0 226.301 0.956 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)Cc1cccnc1 ZINC000337760409 177392953 /nfs/dbraw/zinc/39/29/53/177392953.db2.gz ZANKMMAGRZLYQT-KOLCDFICSA-N 0 0 247.298 0.407 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NCc1cscn1 ZINC000282541153 177393152 /nfs/dbraw/zinc/39/31/52/177393152.db2.gz ZSJNVOZGLQRKTG-APPZFPTMSA-N 0 0 225.317 0.900 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)C1CC=CC1 ZINC000282169768 177393245 /nfs/dbraw/zinc/39/32/45/177393245.db2.gz QSRVPVNQVFDPMQ-SCZZXKLOSA-N 0 0 222.288 0.736 10 0 BCAERN C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1cccc(O)c1 ZINC000281687567 177393548 /nfs/dbraw/zinc/39/35/48/177393548.db2.gz ATYAXNCTVTZTGE-KCJUWKMLSA-N 0 0 248.282 0.789 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)NC(C)(C)C ZINC000335753207 177393698 /nfs/dbraw/zinc/39/36/98/177393698.db2.gz JWRXGSYBYVWKGG-HTQZYQBOSA-N 0 0 227.308 0.751 10 0 BCAERN C[C@H]1NC(=O)CC[C@H]1NC(=O)c1cscn1 ZINC000282175723 177394168 /nfs/dbraw/zinc/39/41/68/177394168.db2.gz QZOFSJSXHPYZRW-RNFRBKRXSA-N 0 0 239.300 0.540 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NCCn1ccnc1 ZINC000188655076 177397778 /nfs/dbraw/zinc/39/77/78/177397778.db2.gz KDDPKLZHEIBZQZ-MNOVXSKESA-N 0 0 237.303 0.814 10 0 BCAERN C[C@]1(CO)CC2(CCC1=O)OCCO2 ZINC000039104896 177463420 /nfs/dbraw/zinc/46/34/20/177463420.db2.gz GKUIOUJWSPWIPU-SECBINFHSA-N 0 0 200.234 0.481 10 0 BCAERN C[S@@](=O)CCCn1cc(N)ccc1=O ZINC000040972064 177491315 /nfs/dbraw/zinc/49/13/15/177491315.db2.gz CWPKDGXZGYAQJN-AWEZNQCLSA-N 0 0 214.290 0.199 10 0 BCAERN C[S@](=O)CC(=O)Nc1ccc(F)cc1N ZINC000040971999 177495970 /nfs/dbraw/zinc/49/59/70/177495970.db2.gz VTKXGOITXSXJIC-OAHLLOKOSA-N 0 0 230.264 0.725 10 0 BCAERN Cc1c(O)c(=O)ccn1NC(=O)c1ccncc1 ZINC000039072980 177621384 /nfs/dbraw/zinc/62/13/84/177621384.db2.gz OEYYBBKBGYXHMT-UHFFFAOYSA-N 0 0 245.238 0.641 10 0 BCAERN Cc1cnc(N2C[C@@H](C)C[C@H](O)C2)nc1 ZINC000401744012 225231626 /nfs/dbraw/zinc/23/16/26/225231626.db2.gz MNECILCISSUYEU-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN Cc1nccc(N2C[C@@H](C)C[C@H](O)C2)n1 ZINC000401744368 226361704 /nfs/dbraw/zinc/36/17/04/226361704.db2.gz MQMMKMSCNPZPCA-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)N2C[C@H](C)C[C@H](O)C2)CO1 ZINC000401905372 226363138 /nfs/dbraw/zinc/36/31/38/226363138.db2.gz OCBYJCKYEWZZBI-DBIOUOCHSA-N 0 0 227.304 0.641 10 0 BCAERN COc1cc(C(=O)N[C@@H]2CCC[C@@H](O)C2)on1 ZINC000680865528 487660086 /nfs/dbraw/zinc/66/00/86/487660086.db2.gz NKPQOSZVHOCHDU-HTQZYQBOSA-N 0 0 240.259 0.717 10 0 BCAERN Cc1c[nH]nc1C(=O)NC[C@H]1CCC[C@H]1O ZINC000309199887 487684163 /nfs/dbraw/zinc/68/41/63/487684163.db2.gz LCDWRBBRIATLSL-RKDXNWHRSA-N 0 0 223.276 0.609 10 0 BCAERN O=C1N=C2N=C(Br)N=C2C(=O)[N-]1 ZINC000039934137 487686396 /nfs/dbraw/zinc/68/63/96/487686396.db2.gz MAOCNIYRCWEICL-UHFFFAOYSA-N 0 0 228.993 0.045 10 0 BCAERN COCCOCCOCCOCCCO ZINC000115163232 487691350 /nfs/dbraw/zinc/69/13/50/487691350.db2.gz FGSXSTKNKZJEAY-UHFFFAOYSA-N 0 0 222.281 0.065 10 0 BCAERN CO[C@H](C)C(=O)N1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398775334 262769722 /nfs/dbraw/zinc/76/97/22/262769722.db2.gz LTHKTHGCTMCGLR-LMLFDSFASA-N 0 0 227.304 0.641 10 0 BCAERN CC1(S(=O)(=O)NCC2CC(O)C2)CC1 ZINC000528561863 262959377 /nfs/dbraw/zinc/95/93/77/262959377.db2.gz MGYQDUUMEVAXPC-UHFFFAOYSA-N 0 0 219.306 0.229 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)c1cccnn1 ZINC000528689189 262966063 /nfs/dbraw/zinc/96/60/63/262966063.db2.gz UGFQDOKLUYBRJB-PSASIEDQSA-N 0 0 221.260 0.367 10 0 BCAERN CC(=O)[C@@H]1CCCCN1S(C)(=O)=O ZINC000082645275 487703793 /nfs/dbraw/zinc/70/37/93/487703793.db2.gz TZXSOHCGNWLVON-QMMMGPOBSA-N 0 0 205.279 0.390 10 0 BCAERN CCc1nc(C)cc(N[C@@H]2CCOC[C@@H]2O)n1 ZINC000624688263 487709949 /nfs/dbraw/zinc/70/99/49/487709949.db2.gz YJTXYRREDJYURI-ZJUUUORDSA-N 0 0 237.303 0.909 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@H]1CCC[C@H]1C ZINC000681076309 487714318 /nfs/dbraw/zinc/71/43/18/487714318.db2.gz SSGMRUWCJWSYIX-SCVCMEIPSA-N 0 0 229.320 0.936 10 0 BCAERN COC[C@](C)(CO)NC(=O)[C@@H]1CCC[C@H]1C ZINC000681076305 487714511 /nfs/dbraw/zinc/71/45/11/487714511.db2.gz SSGMRUWCJWSYIX-FOGDFJRCSA-N 0 0 229.320 0.936 10 0 BCAERN CCC[C@H](NC(=O)[C@@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384493371 487719906 /nfs/dbraw/zinc/71/99/06/487719906.db2.gz UVEARPCFQHGSKP-BBBLOLIVSA-N 0 0 242.319 0.744 10 0 BCAERN CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384508644 487720875 /nfs/dbraw/zinc/72/08/75/487720875.db2.gz ZATHLGQDVCBYAA-UTLUCORTSA-N 0 0 242.319 0.600 10 0 BCAERN CC(C)[C@@H](NC(=O)[C@H]1CCC[NH2+][C@@H]1C)C(=O)[O-] ZINC000384508641 487720903 /nfs/dbraw/zinc/72/09/03/487720903.db2.gz ZATHLGQDVCBYAA-KXUCPTDWSA-N 0 0 242.319 0.600 10 0 BCAERN O=C(NC[C@@H]1Cc2ccccc21)[C@@H]1COCCN1 ZINC000088370003 487722782 /nfs/dbraw/zinc/72/27/82/487722782.db2.gz OKJOXAVEDJZKGA-AAEUAGOBSA-N 0 0 246.310 0.431 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250226882 487728126 /nfs/dbraw/zinc/72/81/26/487728126.db2.gz FPDPXKSXKIRMJQ-DOLQZWNJSA-N 0 0 224.304 0.673 10 0 BCAERN O=C(NCC(C1CC1)C1CC1)[C@@H]1COCCN1 ZINC000088457101 487728239 /nfs/dbraw/zinc/72/82/39/487728239.db2.gz FRJZOUIBFWWEET-LBPRGKRZSA-N 0 0 238.331 0.527 10 0 BCAERN CN1CCN(C(=O)[C@@H]2C[C@H]3C[C@H]3C2)CC1 ZINC000250361169 487730502 /nfs/dbraw/zinc/73/05/02/487730502.db2.gz CMUBPJZHGYVHHE-JGPRNRPPSA-N 0 0 208.305 0.807 10 0 BCAERN CCCNC(=O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250559737 487735229 /nfs/dbraw/zinc/73/52/29/487735229.db2.gz WBIFESGGGZAXSY-ILWJIGKKSA-N 0 0 224.304 0.675 10 0 BCAERN O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250864241 487743111 /nfs/dbraw/zinc/74/31/11/487743111.db2.gz QXYCGPAXVVWPQJ-UTINFBMNSA-N 0 0 243.328 0.336 10 0 BCAERN O=C(N[C@H]1CCCCNC1=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250877425 487743414 /nfs/dbraw/zinc/74/34/14/487743414.db2.gz ULRBXBOCCHVHBO-VLEAKVRGSA-N 0 0 236.315 0.817 10 0 BCAERN C[C@@H](CS(C)(=O)=O)NC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000251003736 487745884 /nfs/dbraw/zinc/74/58/84/487745884.db2.gz QQQQQMIBBDZDMM-QEYWKRMJSA-N 0 0 245.344 0.582 10 0 BCAERN Cc1c[nH]nc1C(=O)N[C@H]1CCCC[C@H]1O ZINC000390639157 487759216 /nfs/dbraw/zinc/75/92/16/487759216.db2.gz KMGWVZQQULSJAX-DTWKUNHWSA-N 0 0 223.276 0.751 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000385585537 487790415 /nfs/dbraw/zinc/79/04/15/487790415.db2.gz UVLNDRYUUBKYFA-QUARPLMYSA-N 0 0 225.288 0.156 10 0 BCAERN COc1ccc(CN[C@@H]2CCNC2=O)c(F)c1 ZINC000676234494 487825359 /nfs/dbraw/zinc/82/53/59/487825359.db2.gz ACBQHLFYALSDRK-LLVKDONJSA-N 0 0 238.262 0.812 10 0 BCAERN O=C(N[C@@H]1C[C@H]1CO)[C@H]1CCSC1 ZINC000306233045 322944975 /nfs/dbraw/zinc/94/49/75/322944975.db2.gz KVSCETYWGLNCSX-BIIVOSGPSA-N 0 0 201.291 0.237 10 0 BCAERN COC[C@H](OC)C(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000666622100 487846276 /nfs/dbraw/zinc/84/62/76/487846276.db2.gz VDKPBJHPJGJTAC-UTLUCORTSA-N 0 0 231.292 0.068 10 0 BCAERN COC[C@H](OC)C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000666622097 487846477 /nfs/dbraw/zinc/84/64/77/487846477.db2.gz VDKPBJHPJGJTAC-AEJSXWLSSA-N 0 0 231.292 0.068 10 0 BCAERN CCC[N@@H+](CC(=O)[O-])C[C@@H]1CCCN1C ZINC000386454634 487849629 /nfs/dbraw/zinc/84/96/29/487849629.db2.gz RHLHTCSSVPOTRQ-JTQLQIEISA-N 0 0 214.309 0.877 10 0 BCAERN O=C(N[C@@H]1CCC[C@H](O)C1)[C@H]1CCCCO1 ZINC000676471616 487852425 /nfs/dbraw/zinc/85/24/25/487852425.db2.gz QPZVABVVBJFQTO-OUAUKWLOSA-N 0 0 227.304 0.975 10 0 BCAERN COCC[N@@H+](CC(=O)[O-])C[C@@H]1CCCN1C ZINC000386480638 487854187 /nfs/dbraw/zinc/85/41/87/487854187.db2.gz WLCZNWGGRUPOHF-JTQLQIEISA-N 0 0 230.308 0.114 10 0 BCAERN CO[C@H](C(=O)N[C@@H](C)[C@@H](C)O)C1CC1 ZINC000346403205 641164958 /nfs/dbraw/zinc/16/49/58/641164958.db2.gz KJTZKJZZSSFLJI-OOZYFLPDSA-N 0 0 201.266 0.297 10 0 BCAERN CC[C@@H]1CN(Cc2noc(CN)n2)[C@@H](C)CO1 ZINC000403802900 487891687 /nfs/dbraw/zinc/89/16/87/487891687.db2.gz IRJWQYLIEMWCAW-DTWKUNHWSA-N 0 0 240.307 0.528 10 0 BCAERN COC[C@H](OC)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000669090323 487951936 /nfs/dbraw/zinc/95/19/36/487951936.db2.gz UHOYGNPOYPLBDD-MXWKQRLJSA-N 0 0 245.319 0.315 10 0 BCAERN O=C(NCC1CCCC1)[C@@H]1COCCN1 ZINC000083872379 487955006 /nfs/dbraw/zinc/95/50/06/487955006.db2.gz YZFILZZOQOGLTF-JTQLQIEISA-N 0 0 212.293 0.281 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCc2ccnn2C)O1 ZINC000129715771 323009278 /nfs/dbraw/zinc/00/92/78/323009278.db2.gz UAPOCNCPWUECEK-SCZZXKLOSA-N 0 0 223.276 0.604 10 0 BCAERN O=C(NC1CCCCC1)[C@@H]1CNC(=O)C1 ZINC000110340956 323079109 /nfs/dbraw/zinc/07/91/09/323079109.db2.gz PSWIMJBYSQCYEB-QMMMGPOBSA-N 0 0 210.277 0.571 10 0 BCAERN CCCS(=O)(=O)N1CCC[C@]1(C)C(=O)OC ZINC000188195181 323090426 /nfs/dbraw/zinc/09/04/26/323090426.db2.gz PHOTZTMADRCMSE-SNVBAGLBSA-N 0 0 249.332 0.754 10 0 BCAERN COC[C@](C)(O)CNC(=O)C1CC(C)C1 ZINC000531478297 323098122 /nfs/dbraw/zinc/09/81/22/323098122.db2.gz FVQFOAYEMIKMMC-NWGYLPEXSA-N 0 0 215.293 0.546 10 0 BCAERN CN(Cc1ccccc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110340903 323116464 /nfs/dbraw/zinc/11/64/64/323116464.db2.gz CZJFKVOFCKNRJY-NSHDSACASA-N 0 0 232.283 0.781 10 0 BCAERN Cc1ccc(CNC(=O)[C@@H]2CNC(=O)C2)cc1 ZINC000110343399 323116698 /nfs/dbraw/zinc/11/66/98/323116698.db2.gz XKGVHOYXBJDPOO-NSHDSACASA-N 0 0 232.283 0.747 10 0 BCAERN CN(C(=O)[C@H]1CNC(=O)C1)c1ccccc1 ZINC000110346154 323116716 /nfs/dbraw/zinc/11/67/16/323116716.db2.gz TZQPEMOTPMZUQT-SECBINFHSA-N 0 0 218.256 0.786 10 0 BCAERN Cc1ccccc1CCNC(=O)[C@@H]1CNC(=O)C1 ZINC000110345936 323116738 /nfs/dbraw/zinc/11/67/38/323116738.db2.gz OHASUQOWBYNEII-LBPRGKRZSA-N 0 0 246.310 0.790 10 0 BCAERN Cc1ccccc1CNC(=O)[C@H]1CNC(=O)C1 ZINC000110345971 323116767 /nfs/dbraw/zinc/11/67/67/323116767.db2.gz DZEPAPMGSGDQJG-LLVKDONJSA-N 0 0 232.283 0.747 10 0 BCAERN CC(C)CCCNC(=O)[C@H]1CNC(=O)C1 ZINC000110351406 323116867 /nfs/dbraw/zinc/11/68/67/323116867.db2.gz ANSUTBJTTPHKMU-SECBINFHSA-N 0 0 212.293 0.675 10 0 BCAERN COCc1cccc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110351437 323116933 /nfs/dbraw/zinc/11/69/33/323116933.db2.gz OCQBQJJRDGDSAL-JTQLQIEISA-N 0 0 248.282 0.908 10 0 BCAERN CN(C)c1ncccc1NC(=O)[C@H]1CNC(=O)C1 ZINC000110352969 323116966 /nfs/dbraw/zinc/11/69/66/323116966.db2.gz SNZGZUHJPMWBJD-MRVPVSSYSA-N 0 0 248.286 0.222 10 0 BCAERN CC1(NC(=O)[C@@H]2CNC(=O)C2)CCCCC1 ZINC000110356016 323116993 /nfs/dbraw/zinc/11/69/93/323116993.db2.gz SRSUUHOUAWRJKG-VIFPVBQESA-N 0 0 224.304 0.962 10 0 BCAERN C[C@@H](c1ccncc1)N(C)C(=O)[C@H]1CNC(=O)C1 ZINC000110356612 323117045 /nfs/dbraw/zinc/11/70/45/323117045.db2.gz RLVXZNRVZJQRNH-GXSJLCMTSA-N 0 0 247.298 0.737 10 0 BCAERN CC[C@H](C)[C@@H](C)NC(=O)[C@H]1CNC(=O)C1 ZINC000110356239 323117053 /nfs/dbraw/zinc/11/70/53/323117053.db2.gz BQSDXCCSVBWEAS-DJLDLDEBSA-N 0 0 212.293 0.673 10 0 BCAERN Cc1ccnc(NC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000110360399 323117141 /nfs/dbraw/zinc/11/71/41/323117141.db2.gz PUHAUEXARPJGRT-QMMMGPOBSA-N 0 0 219.244 0.465 10 0 BCAERN CN(Cc1ccncc1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110358893 323117216 /nfs/dbraw/zinc/11/72/16/323117216.db2.gz MJGZHLZIZXNLGK-JTQLQIEISA-N 0 0 233.271 0.176 10 0 BCAERN CSC[C@H](C)C(=O)N[C@@H]1C[C@H]1CO ZINC000308166834 323132462 /nfs/dbraw/zinc/13/24/62/323132462.db2.gz AEVLGDXHFYGPHP-BIIVOSGPSA-N 0 0 203.307 0.483 10 0 BCAERN CC[C@@](C)(O)C[N@@H+]1CCN(CCO)[C@@H](C)C1 ZINC000249341231 323138829 /nfs/dbraw/zinc/13/88/29/323138829.db2.gz IXFPWAOZQCEURN-NWDGAFQWSA-N 0 0 230.352 0.146 10 0 BCAERN Brc1c[nH]nc1CNC1COC1 ZINC000306698960 323169520 /nfs/dbraw/zinc/16/95/20/323169520.db2.gz DPDWPVIGALGKHX-UHFFFAOYSA-N 0 0 232.081 0.661 10 0 BCAERN Cc1c[nH]nc1C(=O)NCC1CC(O)C1 ZINC000308996495 323183966 /nfs/dbraw/zinc/18/39/66/323183966.db2.gz XQXDLKXAJPRPPR-UHFFFAOYSA-N 0 0 209.249 0.219 10 0 BCAERN CSCC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398868990 323194252 /nfs/dbraw/zinc/19/42/52/323194252.db2.gz CVVDDNZYSWKWAM-LPEHRKFASA-N 0 0 229.345 0.969 10 0 BCAERN CC(C)NS(=O)(=O)N1C[C@H](O)CC[C@@H]1C ZINC000399326749 323203832 /nfs/dbraw/zinc/20/38/32/323203832.db2.gz LZBKEFUNKQHFPM-DTWKUNHWSA-N 0 0 236.337 0.074 10 0 BCAERN CCC[C@H](C)NC(=O)N1CC(NC(C)=O)C1 ZINC000682428593 487961002 /nfs/dbraw/zinc/96/10/02/487961002.db2.gz ZOOQSMANFLSRPD-QMMMGPOBSA-N 0 0 227.308 0.705 10 0 BCAERN O=S(=O)([C@@H]1CCOC1)N1[C@@H]2CCCC[C@@H]21 ZINC000536949951 323952090 /nfs/dbraw/zinc/95/20/90/323952090.db2.gz FENUZGDALQAXBT-NFLHVTIKSA-N 0 0 231.317 0.732 10 0 BCAERN O=S(=O)([C@H]1CCOC1)N1[C@@H]2CCC[C@@H]21 ZINC000536950728 323955274 /nfs/dbraw/zinc/95/52/74/323955274.db2.gz KLMDUKAIKSATPK-IZJGZUANSA-N 0 0 217.290 0.342 10 0 BCAERN CCOC(=O)[C@@H](N)[C@H](O)c1ncccc1C ZINC000536961187 323975058 /nfs/dbraw/zinc/97/50/58/323975058.db2.gz VPMXOMIJGIEBIA-WPRPVWTQSA-N 0 0 224.260 0.314 10 0 BCAERN Cc1ccc(O)cc1NC(=O)[C@@H]1CNC(=O)C1 ZINC000529922459 324433232 /nfs/dbraw/zinc/43/32/32/324433232.db2.gz FYEHXEQEOSIGNC-QMMMGPOBSA-N 0 0 234.255 0.775 10 0 BCAERN CSCCCCNC(=O)[C@@H]1CNC(=O)C1 ZINC000124540617 324618031 /nfs/dbraw/zinc/61/80/31/324618031.db2.gz YNVDTMRKZQNXHD-QMMMGPOBSA-N 0 0 230.333 0.382 10 0 BCAERN CS[C@H](CO)[C@H](C)NC(=O)[C@H]1CC[C@H](C)O1 ZINC000126123106 324680565 /nfs/dbraw/zinc/68/05/65/324680565.db2.gz ZOMQNYKSFHXEGP-AXTSPUMRSA-N 0 0 247.360 0.783 10 0 BCAERN COCCOCCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000067917223 324820662 /nfs/dbraw/zinc/82/06/62/324820662.db2.gz KXSRUXUURZOGSZ-GHMZBOCLSA-N 0 0 245.319 0.723 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)NCc2ccnn2C)O1 ZINC000129715320 324980489 /nfs/dbraw/zinc/98/04/89/324980489.db2.gz UAPOCNCPWUECEK-PSASIEDQSA-N 0 0 223.276 0.604 10 0 BCAERN C[C@H]1CC[C@@H](C(=O)N2CCNC(=O)C2(C)C)O1 ZINC000130453469 325053148 /nfs/dbraw/zinc/05/31/48/325053148.db2.gz FCJPRJLWZHMPEJ-IUCAKERBSA-N 0 0 240.303 0.291 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)NCC2(C)COC2)O1 ZINC000130513181 325060999 /nfs/dbraw/zinc/06/09/99/325060999.db2.gz GDRATAHWKLEION-BDAKNGLRSA-N 0 0 213.277 0.707 10 0 BCAERN CCOC(=O)CN(CC)C(=O)[C@H]1CC[C@H](C)O1 ZINC000130523827 325062768 /nfs/dbraw/zinc/06/27/68/325062768.db2.gz TZSMEWHARAYQRS-VHSXEESVSA-N 0 0 243.303 0.966 10 0 BCAERN CNC(=O)Cn1cc(NC[C@H](C)COC)cn1 ZINC000131882025 325188882 /nfs/dbraw/zinc/18/88/82/325188882.db2.gz XBRLBHMFLRIGAB-VIFPVBQESA-N 0 0 240.307 0.324 10 0 BCAERN C[C@@H]1C[C@@H]1NC(=O)NCC(=O)N1CCCCC1 ZINC000076073100 325329160 /nfs/dbraw/zinc/32/91/60/325329160.db2.gz TUDNTYXSEHGLFS-ZJUUUORDSA-N 0 0 239.319 0.707 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)N2CCC[C@@](C)(O)C2)O1 ZINC000133970540 325334537 /nfs/dbraw/zinc/33/45/37/325334537.db2.gz XLPNERTXLDCBJS-CKYFFXLPSA-N 0 0 227.304 0.927 10 0 BCAERN CC(C)OC(=O)N[C@@H](C(N)=O)C(C)C ZINC000141549743 325608657 /nfs/dbraw/zinc/60/86/57/325608657.db2.gz HIVMELYPAZOPGN-SSDOTTSWSA-N 0 0 202.254 0.631 10 0 BCAERN OC[C@H](O)CSc1ccc2nccnc2n1 ZINC000086700137 325618972 /nfs/dbraw/zinc/61/89/72/325618972.db2.gz UIBZKZGAZRXOAW-ZETCQYMHSA-N 0 0 237.284 0.470 10 0 BCAERN CC[C@H](C)[C@H](O)C(=O)N[C@@H]1C(=O)NCC[C@H]1C ZINC000249586830 325656756 /nfs/dbraw/zinc/65/67/56/325656756.db2.gz OMPZYHMAFCNXKR-JXUBOQSCSA-N 0 0 242.319 0.034 10 0 BCAERN O=C(NCC1CC(O)C1)[C@H]1[C@@H]2CCC[C@@H]21 ZINC000251213648 325675200 /nfs/dbraw/zinc/67/52/00/325675200.db2.gz LOTVPDJHIQNEDM-AUYFUSPOSA-N 0 0 209.289 0.920 10 0 BCAERN Cc1cc(NCC2CC(O)C2)n2ncnc2n1 ZINC000091524863 325687232 /nfs/dbraw/zinc/68/72/32/325687232.db2.gz DFJUMULEDFWBQB-UHFFFAOYSA-N 0 0 233.275 0.616 10 0 BCAERN O=C(NC1(C2CCC2)CCC1)[C@H]1CNC(=O)C1 ZINC000566053849 325988163 /nfs/dbraw/zinc/98/81/63/325988163.db2.gz HXXFXICSJZGZMS-SECBINFHSA-N 0 0 236.315 0.962 10 0 BCAERN CCC[C@H](C(=O)NCCC[S@@](C)=O)N(C)C ZINC000154715819 326161552 /nfs/dbraw/zinc/16/15/52/326161552.db2.gz XTGLCQDTYGQQII-HWPZZCPQSA-N 0 0 248.392 0.602 10 0 BCAERN CO[C@@H](C)CNC(=O)[C@@H]1CC(F)(F)CN1 ZINC000567825207 326264562 /nfs/dbraw/zinc/26/45/62/326264562.db2.gz BIIYCEVGSORUKE-BQBZGAKWSA-N 0 0 222.235 0.135 10 0 BCAERN CCS(=O)(=O)N[C@H]1CC[C@@H](CO)C1 ZINC000568262090 326336564 /nfs/dbraw/zinc/33/65/64/326336564.db2.gz CVGWURAIZJHVAF-SFYZADRCSA-N 0 0 207.295 0.087 10 0 BCAERN OC[C@H]1COCCN1CCC[C@H]1CCOC1 ZINC000400583186 487983678 /nfs/dbraw/zinc/98/36/78/487983678.db2.gz UVCVJSVJYPYMMH-RYUDHWBXSA-N 0 0 229.320 0.496 10 0 BCAERN CCS[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1F ZINC000065740927 488014113 /nfs/dbraw/zinc/01/41/13/488014113.db2.gz VBNOARYWRIEUHP-RLMOJYMMSA-N 0 0 210.270 0.544 10 0 in-vitro BCAERN N=C1NNC(=O)/C1=C/c1ccc(F)cc1 ZINC000584630959 488017754 /nfs/dbraw/zinc/01/77/54/488017754.db2.gz TWKIGPXXBPWPSR-VMPITWQZSA-N 0 0 205.192 0.821 10 0 BCAERN Cc1nc(CN2CCOC[C@@H]2CO)sc1C ZINC000159281328 488020049 /nfs/dbraw/zinc/02/00/49/488020049.db2.gz XKRDTPFZCSIHQH-JTQLQIEISA-N 0 0 242.344 0.953 10 0 BCAERN CC1(C)C[C@](Cl)(C2=NCCN2)C(=O)O1 ZINC000584659127 488021093 /nfs/dbraw/zinc/02/10/93/488021093.db2.gz YLTYRRZRUZFQBV-VIFPVBQESA-N 0 0 216.668 0.691 10 0 BCAERN O=C(N[C@H]1CCSC1)[C@@H]1CC(F)(F)CN1 ZINC000309653337 488026447 /nfs/dbraw/zinc/02/64/47/488026447.db2.gz UOMQNJFBICBJCH-BQBZGAKWSA-N 0 0 236.287 0.605 10 0 BCAERN CCCC[C@@H](NC(=O)CC[NH2+]C1CC1)C(=O)[O-] ZINC000040482465 488029405 /nfs/dbraw/zinc/02/94/05/488029405.db2.gz VPVVEVOSFIUJAM-SNVBAGLBSA-N 0 0 242.319 0.888 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N(C)[C@@H](CC)C(=O)[O-] ZINC000044625184 488029994 /nfs/dbraw/zinc/02/99/94/488029994.db2.gz PNQGVNXAKLWQOT-XHNCKOQMSA-N 0 0 230.308 0.681 10 0 BCAERN CO[C@@]1(C(=O)NCc2cc(C)n[nH]2)CCOC1 ZINC000682807049 488043796 /nfs/dbraw/zinc/04/37/96/488043796.db2.gz NDUCTZYJWOLFCU-NSHDSACASA-N 0 0 239.275 0.140 10 0 BCAERN CCN1CCO[C@@H](CNC(=O)NCC2CC2)C1 ZINC000604779032 488059012 /nfs/dbraw/zinc/05/90/12/488059012.db2.gz YYJMPMXSRWKPAI-NSHDSACASA-N 0 0 241.335 0.416 10 0 BCAERN CCC(CC)[C@H](O)CNC(=O)[C@@H]1CNC(=O)C1 ZINC000111655403 488059207 /nfs/dbraw/zinc/05/92/07/488059207.db2.gz LQPBBFGJLHVZRK-VHSXEESVSA-N 0 0 242.319 0.036 10 0 BCAERN Cc1ccc(N2C[C@@H](C)C[C@H](O)C2)nn1 ZINC000401744995 488061028 /nfs/dbraw/zinc/06/10/28/488061028.db2.gz MZHPKGFCMIGEOF-WPRPVWTQSA-N 0 0 207.277 0.992 10 0 BCAERN CC(C)C[C@@H](NC(=O)C[C@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136414706 488101644 /nfs/dbraw/zinc/10/16/44/488101644.db2.gz BJVGWDXIQSEVRC-VHSXEESVSA-N 0 0 244.335 0.975 10 0 BCAERN CC[C@H](C)[C@H](NC(=O)C[C@@H]([NH3+])C(C)C)C(=O)[O-] ZINC000136421938 488102362 /nfs/dbraw/zinc/10/23/62/488102362.db2.gz DRCASZGSFMAZIJ-NGZCFLSTSA-N 0 0 244.335 0.975 10 0 BCAERN COc1cccc(CN2CCOC[C@@H]2CO)n1 ZINC000168833348 487542941 /nfs/dbraw/zinc/54/29/41/487542941.db2.gz ZXHHINCXUTXTTC-NSHDSACASA-N 0 0 238.287 0.283 10 0 BCAERN CC(C)[C@@H](O)C[N@@H+]1CCSC[C@H]1CC(=O)[O-] ZINC000300910430 487550238 /nfs/dbraw/zinc/55/02/38/487550238.db2.gz RQRPWIKRNNVQDD-ZJUUUORDSA-N 0 0 247.360 0.895 10 0 BCAERN O=C(Cn1ccnc1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673906055 487474250 /nfs/dbraw/zinc/47/42/50/487474250.db2.gz JGVYNDRYIPNVPK-NXEZZACHSA-N 0 0 223.276 0.303 10 0 BCAERN Cc1nn(C)cc1C(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000673909949 487476692 /nfs/dbraw/zinc/47/66/92/487476692.db2.gz WSKVSUYGRNATIU-VHSXEESVSA-N 0 0 237.303 0.762 10 0 BCAERN O=C(Cc1cc[nH]n1)N[C@H]1CCC[C@H](O)C1 ZINC000673908112 487476707 /nfs/dbraw/zinc/47/67/07/487476707.db2.gz WQZMAFCDQVFSBU-WPRPVWTQSA-N 0 0 223.276 0.372 10 0 BCAERN COCCC(=O)N[C@H]1CCC[C@@H](O)C1 ZINC000673908018 487476721 /nfs/dbraw/zinc/47/67/21/487476721.db2.gz WJTMWECMADELAF-DTWKUNHWSA-N 0 0 201.266 0.443 10 0 BCAERN CCC[C@H](NC(=O)[C@H](C(C)C)[C@@H](C)[NH3+])C(=O)[O-] ZINC000399468671 487485533 /nfs/dbraw/zinc/48/55/33/487485533.db2.gz YAFOIRGYELFKAW-KXUCPTDWSA-N 0 0 244.335 0.975 10 0 BCAERN O=C([C@H]1COCCN1)N1CCCC(F)(F)C1 ZINC000259307100 488164902 /nfs/dbraw/zinc/16/49/02/488164902.db2.gz CVGQBAUBRKVJDU-MRVPVSSYSA-N 0 0 234.246 0.233 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1ncnc2c1ncn2C ZINC000677883139 488147406 /nfs/dbraw/zinc/14/74/06/488147406.db2.gz RBRCVICOUIPWDX-YUMQZZPRSA-N 0 0 233.275 0.953 10 0 BCAERN CC[C@H](C(=O)[O-])N(C)C(=O)CC[C@H]1CCC[NH2+]1 ZINC000379984794 488165243 /nfs/dbraw/zinc/16/52/43/488165243.db2.gz KCNVKCSSYPNZHJ-NXEZZACHSA-N 0 0 242.319 0.840 10 0 BCAERN Cc1c[nH]nc1C(=O)N1C[C@@H](O)CC[C@@H]1C ZINC000399193343 488228784 /nfs/dbraw/zinc/22/87/84/488228784.db2.gz AFPSLGCUDVQMHK-IUCAKERBSA-N 0 0 223.276 0.704 10 0 BCAERN O=C(C[C@@H]1CCOC1)N[C@@H]1CCC[C@@H](O)C1 ZINC000673909436 488310653 /nfs/dbraw/zinc/31/06/53/488310653.db2.gz TWXZZSAOIVSNCB-HBNTYKKESA-N 0 0 227.304 0.833 10 0 BCAERN Cn1nccc1C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000673903752 488310785 /nfs/dbraw/zinc/31/07/85/488310785.db2.gz AJBYDHFCWJFEFB-IUCAKERBSA-N 0 0 223.276 0.453 10 0 BCAERN Cc1nc(C)c(CN2CCO[C@@H](CO)C2)o1 ZINC000684837176 488348278 /nfs/dbraw/zinc/34/82/78/488348278.db2.gz CSXLSMLXPWUIML-SNVBAGLBSA-N 0 0 226.276 0.485 10 0 BCAERN CC(C)(C)n1nnnc1[C@H]1CCCC(=O)N1 ZINC000584639568 490181647 /nfs/dbraw/zinc/18/16/47/490181647.db2.gz HNEMYBPFUDDUCW-SSDOTTSWSA-N 0 0 223.280 0.769 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)CCCCO ZINC000134596773 490262955 /nfs/dbraw/zinc/26/29/55/490262955.db2.gz DWOVZXUTLLQGCA-IUCAKERBSA-N 0 0 201.266 0.443 10 0 BCAERN CC(C)n1nnnc1CN(C)C[C@H](O)C1CC1 ZINC000304776238 490387407 /nfs/dbraw/zinc/38/74/07/490387407.db2.gz HMELIWUDDWNERD-JTQLQIEISA-N 0 0 239.323 0.457 10 0 BCAERN CO[C@]1(C(=O)N2CC(C)(C)C2)CCOC1 ZINC000401656720 490583358 /nfs/dbraw/zinc/58/33/58/490583358.db2.gz SJQYBKXULBGLRV-LLVKDONJSA-N 0 0 213.277 0.660 10 0 BCAERN CO[C@]1(C(=O)N2CC=CCC2)CCOC1 ZINC000401857367 490588253 /nfs/dbraw/zinc/58/82/53/490588253.db2.gz ORUMEFBIHAOCBM-LLVKDONJSA-N 0 0 211.261 0.580 10 0 BCAERN CCOC(=O)C(=O)[C@@H]1CCO[C@H]1OCC ZINC000141530099 490614270 /nfs/dbraw/zinc/61/42/70/490614270.db2.gz TVTWPCPPHWDLGQ-OIBJUYFYSA-N 0 0 216.233 0.518 10 0 BCAERN CC(C)[C@@H](C)N1CCS(=O)(=O)CC1 ZINC000307301767 490659020 /nfs/dbraw/zinc/65/90/20/490659020.db2.gz URUUKYQUHWTWJS-SECBINFHSA-N 0 0 205.323 0.761 10 0 BCAERN OC[C@H](O)CSc1ncnc2c1CCCC2 ZINC000087308194 491067950 /nfs/dbraw/zinc/06/79/50/491067950.db2.gz GIZDAABBLQGHNZ-QMMMGPOBSA-N 0 0 240.328 0.801 10 0 BCAERN CCC[C@H]1C[C@@H]1NC(=O)c1cnn(C)c1N ZINC000230698836 491130625 /nfs/dbraw/zinc/13/06/25/491130625.db2.gz YDNJWSOVWKBKJW-CBAPKCEASA-N 0 0 222.292 0.921 10 0 BCAERN COCCOCC(=O)N[C@@H]1CCC[C@H](O)C1 ZINC000223647155 491137942 /nfs/dbraw/zinc/13/79/42/491137942.db2.gz JKXZEEJEASNGPW-ZJUUUORDSA-N 0 0 231.292 0.069 10 0 BCAERN C[C@@H]1OCC[C@@H]1Nc1nccn2nnnc12 ZINC000309894575 491157960 /nfs/dbraw/zinc/15/79/60/491157960.db2.gz FIRYWLOLFBKUKK-BQBZGAKWSA-N 0 0 220.236 0.109 10 0 BCAERN C[NH2+]Cc1ncc(Br)c(=O)[n-]1 ZINC000757122851 582497586 /nfs/dbraw/zinc/49/75/86/582497586.db2.gz YFNGGZWHJFZVKF-UHFFFAOYSA-N 0 0 218.054 0.664 10 0 BCAERN COCCCNc1cnn(CCOCCO)c1 ZINC000757130034 582503756 /nfs/dbraw/zinc/50/37/56/582503756.db2.gz KQJLHJGELGLWEM-UHFFFAOYSA-N 0 0 243.307 0.340 10 0 BCAERN CN1CCc2cc(NC(CO)CO)ccc21 ZINC000757134909 582512927 /nfs/dbraw/zinc/51/29/27/582512927.db2.gz XKCSUJZYVOLAGT-UHFFFAOYSA-N 0 0 222.288 0.444 10 0 BCAERN Cc1cc(N)cnc1N1CC[C@@H]1C(N)=O ZINC000757140596 582521097 /nfs/dbraw/zinc/52/10/97/582521097.db2.gz CAUFQVNQNJDUPD-MRVPVSSYSA-N 0 0 206.249 0.036 10 0 BCAERN NC(=O)[C@@H]1CCN1c1c(N)cncc1Cl ZINC000757146097 582529257 /nfs/dbraw/zinc/52/92/57/582529257.db2.gz NDKWDXZVEKGPFO-ZETCQYMHSA-N 0 0 226.667 0.381 10 0 BCAERN C[C@@H]([NH3+])CS(=O)(=O)N1C2CCC1CC2 ZINC000757153724 582538090 /nfs/dbraw/zinc/53/80/90/582538090.db2.gz QUAOXNOFKHAUKK-AFPNSQJFSA-N 0 0 218.322 0.290 10 0 BCAERN CCC[C@@H](C)NC(=O)N1CC[C@@H]1C(N)=O ZINC000757155923 582540026 /nfs/dbraw/zinc/54/00/26/582540026.db2.gz JDBHRZDMQNCCRE-HTQZYQBOSA-N 0 0 213.281 0.444 10 0 BCAERN NC(=O)[C@H]1CCN1CC(=O)C1CCCC1 ZINC000757153955 582539282 /nfs/dbraw/zinc/53/92/82/582539282.db2.gz WSBSADDBLXTKML-SECBINFHSA-N 0 0 210.277 0.305 10 0 BCAERN Cc1nc(=N)n([C@H](C)C2CCOCC2)[nH]1 ZINC000757165043 582546311 /nfs/dbraw/zinc/54/63/11/582546311.db2.gz DMPKGBQNIQORGZ-SSDOTTSWSA-N 0 0 210.281 0.987 10 0 BCAERN C[C@H]1CCNc2c(C(=O)N(C)C)cnn21 ZINC000235569581 582594819 /nfs/dbraw/zinc/59/48/19/582594819.db2.gz AVWGANUVYDDESV-ZETCQYMHSA-N 0 0 208.265 0.962 10 0 BCAERN Nc1ccn(C[C@@H]2CCCCNC2=O)n1 ZINC000721031271 582634010 /nfs/dbraw/zinc/63/40/10/582634010.db2.gz FYCFNFGLGBKYOC-QMMMGPOBSA-N 0 0 208.265 0.382 10 0 BCAERN COC(=O)[C@@H](CC(C)C)SC[C@H](O)CO ZINC000505533311 534244897 /nfs/dbraw/zinc/24/48/97/534244897.db2.gz PUIZXENZJMAHSE-RKDXNWHRSA-N 0 0 236.333 0.661 10 0 BCAERN CNc1ccc(C(=O)N[C@@H](C)C(N)=O)cc1 ZINC000050753968 517980785 /nfs/dbraw/zinc/98/07/85/517980785.db2.gz HBKQSKSLAWAXBN-ZETCQYMHSA-N 0 0 221.260 0.332 10 0 BCAERN Nc1ccsc1C(=O)N1CCC[C@@H](O)C1 ZINC000042352704 518197925 /nfs/dbraw/zinc/19/79/25/518197925.db2.gz WJLKZLKHFLJAPX-SSDOTTSWSA-N 0 0 226.301 0.927 10 0 BCAERN CC(=O)NCC(=O)N[C@H](C)c1ccc(C)o1 ZINC000078486293 534344444 /nfs/dbraw/zinc/34/44/44/534344444.db2.gz MWDNSBOGAQVNFY-MRVPVSSYSA-N 0 0 224.260 0.901 10 0 BCAERN CNS(=O)(=O)c1cc(C)ccc1N ZINC000057340231 522271362 /nfs/dbraw/zinc/27/13/62/522271362.db2.gz YSZRGAGDGHEKTR-UHFFFAOYSA-N 0 0 200.263 0.485 10 0 BCAERN CCc1[nH]c(=O)c(C(=O)OC)cc1C(=O)OC ZINC000261508691 522407131 /nfs/dbraw/zinc/40/71/31/522407131.db2.gz VXOKXXJZSSPDLN-UHFFFAOYSA-N 0 0 239.227 0.923 10 0 BCAERN COC(OC)c1cc(N2CCN(C)CC2)n[nH]1 ZINC000057354347 522537381 /nfs/dbraw/zinc/53/73/81/522537381.db2.gz SQGJLPDEAOIUIM-UHFFFAOYSA-N 0 0 240.307 0.453 10 0 BCAERN Cn1c(CN2CCOCC2)nnc1C1CC1 ZINC000195008356 534688923 /nfs/dbraw/zinc/68/89/23/534688923.db2.gz XRWAIGRHATUOBJ-UHFFFAOYSA-N 0 0 222.292 0.525 10 0 BCAERN CC(C)(C)NC(=O)N1CC(NC(=O)C2CC2)C1 ZINC000186728165 534704899 /nfs/dbraw/zinc/70/48/99/534704899.db2.gz YVORYTPDGRWJQO-UHFFFAOYSA-N 0 0 239.319 0.705 10 0 BCAERN CC(=O)CCN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000173667123 534726367 /nfs/dbraw/zinc/72/63/67/534726367.db2.gz ZEPMAQRRRIVZFN-SNVBAGLBSA-N 0 0 238.291 0.466 10 0 BCAERN COc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1 ZINC000229014086 524448069 /nfs/dbraw/zinc/44/80/69/524448069.db2.gz YXDIGZIYLZXUGO-DTWKUNHWSA-N 0 0 246.226 0.276 10 0 BCAERN Cc1nccnc1N1C[C@H](O)C[C@H](C)C1 ZINC000401748319 534786336 /nfs/dbraw/zinc/78/63/36/534786336.db2.gz OUHXWSMMFPWMMA-WCBMZHEXSA-N 0 0 207.277 0.992 10 0 BCAERN CN[C@@](C)(Cn1cc(C)cn1)C(=O)OC ZINC000045436315 582878866 /nfs/dbraw/zinc/87/88/66/582878866.db2.gz AGMGWKGEXHZNKH-JTQLQIEISA-N 0 0 211.265 0.343 10 0 BCAERN C[C@]([NH3+])(Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436699 582879024 /nfs/dbraw/zinc/87/90/24/582879024.db2.gz IZYHXCCRFSGMCE-ZETCQYMHSA-N 0 0 203.629 0.339 10 0 BCAERN CCOC(=O)[C@@](C)(N)Cn1ccnc1C ZINC000045432869 582879093 /nfs/dbraw/zinc/87/90/93/582879093.db2.gz MRPHHGJCQAJFOT-JTQLQIEISA-N 0 0 211.265 0.472 10 0 BCAERN C[NH2+][C@H](Cn1cc(Cl)cn1)C(=O)[O-] ZINC000045436754 582879106 /nfs/dbraw/zinc/87/91/06/582879106.db2.gz DIUSLAJHBKNIJM-ZCFIWIBFSA-N 0 0 203.629 0.209 10 0 BCAERN CCOC(=O)[C@@H](Cn1ccnc1C)NC ZINC000045432803 582879378 /nfs/dbraw/zinc/87/93/78/582879378.db2.gz MEIXKARAJSBRCB-SECBINFHSA-N 0 0 211.265 0.343 10 0 BCAERN CCC[NH2+][C@@H](Cn1ccnc1C)C(=O)[O-] ZINC000045432762 582879474 /nfs/dbraw/zinc/87/94/74/582879474.db2.gz VBPGAHLWZHJMSK-VIFPVBQESA-N 0 0 211.265 0.644 10 0 BCAERN O=C([O-])[C@H](Cn1cc(Cl)cn1)[NH2+]C1CC1 ZINC000045436768 582879593 /nfs/dbraw/zinc/87/95/93/582879593.db2.gz OBEGMJCLMKHKQA-QMMMGPOBSA-N 0 0 229.667 0.742 10 0 BCAERN CN[C@@H](Cn1cc(Cl)cn1)C(=O)OC ZINC000045436783 582880017 /nfs/dbraw/zinc/88/00/17/582880017.db2.gz PBDLZHNHXGYHFY-ZETCQYMHSA-N 0 0 217.656 0.298 10 0 BCAERN Cc1ccc(N2NN=C3C(=O)NC(=O)[C@@H]32)cc1C ZINC000229013338 524988280 /nfs/dbraw/zinc/98/82/80/524988280.db2.gz IRHCLRLZKUZPRK-VHSXEESVSA-N 0 0 244.254 0.884 10 0 BCAERN CC(=O)NC1CN(C(=O)N[C@H]2CC[C@@H](C)C2)C1 ZINC000336037832 534843629 /nfs/dbraw/zinc/84/36/29/534843629.db2.gz MBWRTZHUCIFADC-SCZZXKLOSA-N 0 0 239.319 0.705 10 0 BCAERN Cc1cc2[nH]c(=O)n(CC3CC3)c(=O)c2[nH]1 ZINC000229008474 525580622 /nfs/dbraw/zinc/58/06/22/525580622.db2.gz XRLYGBHFIBHUPB-UHFFFAOYSA-N 0 0 219.244 0.736 10 0 BCAERN O=C(c1ccn2c(c1)n[nH]c2=O)N1CCCC1 ZINC000229011231 526841115 /nfs/dbraw/zinc/84/11/15/526841115.db2.gz FKAQZFQNLVVHBG-UHFFFAOYSA-N 0 0 232.243 0.259 10 0 BCAERN O=C1NC(=O)[C@@H]2C1=NNN2c1ccc(F)cc1 ZINC000229014564 527052034 /nfs/dbraw/zinc/05/20/34/527052034.db2.gz GXZYOCVQXQDYHG-SFYZADRCSA-N 0 0 234.190 0.407 10 0 BCAERN Nc1oncc1I ZINC000087418696 527581809 /nfs/dbraw/zinc/58/18/09/527581809.db2.gz YOVHSUHGQGPZOF-UHFFFAOYSA-N 0 0 209.974 0.861 10 0 BCAERN CC(C)OC(=O)N[C@H]1CC(=O)N(C)C1 ZINC000307534275 527829208 /nfs/dbraw/zinc/82/92/08/527829208.db2.gz JCYBPSXCSRMWAB-ZETCQYMHSA-N 0 0 200.238 0.352 10 0 BCAERN CCCn1ncnc1CN1C[C@H](C)C[C@@H](O)C1 ZINC000401940079 528900729 /nfs/dbraw/zinc/90/07/29/528900729.db2.gz GVMKWPOTCJWSAI-GHMZBOCLSA-N 0 0 238.335 0.891 10 0 BCAERN CCOC(=O)NC[C@@]1(C)OCC(C)(C)N1O ZINC000504685703 529082485 /nfs/dbraw/zinc/08/24/85/529082485.db2.gz JRIMARHZBIVIQX-SNVBAGLBSA-N 0 0 231.272 0.905 10 0 BCAERN CC(C)n1nnnc1CN1C[C@H](C)[C@H](O)C1 ZINC000351817202 535170031 /nfs/dbraw/zinc/17/00/31/535170031.db2.gz VMWFPKCQSKGTOF-DTWKUNHWSA-N 0 0 225.296 0.067 10 0 BCAERN CCNC(=O)[C@@H](NC(N)=O)[C@H](C)CC ZINC000047655153 535390008 /nfs/dbraw/zinc/39/00/08/535390008.db2.gz BWRHUIHOGXVEDN-RQJHMYQMSA-N 0 0 201.270 0.206 10 0 BCAERN CCOCC(=O)N1CC(NC(=O)C2CCC2)C1 ZINC000188549034 535406270 /nfs/dbraw/zinc/40/62/70/535406270.db2.gz IZJAMLSARZORIH-UHFFFAOYSA-N 0 0 240.303 0.150 10 0 BCAERN CCN(CC)C(=O)N1CCC[C@@H]1CO ZINC000085959003 535450168 /nfs/dbraw/zinc/45/01/68/535450168.db2.gz KEWKYLXDVPHXDE-SECBINFHSA-N 0 0 200.282 0.905 10 0 BCAERN CCN(CC)C(=O)[C@H](C)SC[C@@H](O)CO ZINC000086660371 535465243 /nfs/dbraw/zinc/46/52/43/535465243.db2.gz IFRZMYCIHCBXSO-IUCAKERBSA-N 0 0 235.349 0.330 10 0 BCAERN CCO[C@H](C)C(=O)N1CC(NC(=O)C2CC2)C1 ZINC000189465939 535548354 /nfs/dbraw/zinc/54/83/54/535548354.db2.gz XAEFWSHGZXDSDL-MRVPVSSYSA-N 0 0 240.303 0.148 10 0 BCAERN CCO[C@H](C)C(=O)N[C@@H](C(=O)NC)C(C)C ZINC000178720746 535550461 /nfs/dbraw/zinc/55/04/61/535550461.db2.gz QABXETSOXPPXLV-RKDXNWHRSA-N 0 0 230.308 0.298 10 0 BCAERN CCn1nccc1CN1C[C@@H](F)C[C@H]1CO ZINC000344874078 535871936 /nfs/dbraw/zinc/87/19/36/535871936.db2.gz LJTYOOSTTFOVCN-ONGXEEELSA-N 0 0 227.283 0.808 10 0 BCAERN COC(=O)C[C@H]1CN([C@H]2CCOC2)CCO1 ZINC000252708190 536352228 /nfs/dbraw/zinc/35/22/28/536352228.db2.gz ZKRZOFDMHKTUPB-UWVGGRQHSA-N 0 0 229.276 0.039 10 0 BCAERN CN(CCCO)S(=O)(=O)NC1CCCC1 ZINC000084152027 536358311 /nfs/dbraw/zinc/35/83/11/536358311.db2.gz BUXXCRMMRHSIGG-UHFFFAOYSA-N 0 0 236.337 0.078 10 0 BCAERN COC[C@@H]([NH3+])C(=O)Nc1cccc(Cl)c1[O-] ZINC000262251814 536672250 /nfs/dbraw/zinc/67/22/50/536672250.db2.gz IRYXVAQDXNOHIK-SSDOTTSWSA-N 0 0 244.678 0.958 10 0 BCAERN COC[C@@H](C)C(=O)N1CCC(C)(CO)CC1 ZINC000183684822 536863814 /nfs/dbraw/zinc/86/38/14/536863814.db2.gz UPHPXCYAKRURAS-SNVBAGLBSA-N 0 0 229.320 0.890 10 0 BCAERN CC[C@@H](C)NC(=O)[C@H](C)n1ncc(N)n1 ZINC000725250695 538028274 /nfs/dbraw/zinc/02/82/74/538028274.db2.gz OQCRDIMTSGNLRU-RQJHMYQMSA-N 0 0 211.269 0.336 10 0 BCAERN Cn1nccc1-c1c(N)nnn1C[C@H]1CCCO1 ZINC000725256947 538061382 /nfs/dbraw/zinc/06/13/82/538061382.db2.gz DORIKTHSPKCBFM-MRVPVSSYSA-N 0 0 248.290 0.440 10 0 BCAERN Cn1nccc1-c1c(N)nnn1[C@H]1CCCOC1 ZINC000725256906 538059559 /nfs/dbraw/zinc/05/95/59/538059559.db2.gz CXJSXZMRBJYYOS-QMMMGPOBSA-N 0 0 248.290 0.612 10 0 BCAERN COCCCn1nnc(N)c1-c1ccnn1C ZINC000725257377 538063252 /nfs/dbraw/zinc/06/32/52/538063252.db2.gz MFUOKJVBPFEVBK-UHFFFAOYSA-N 0 0 236.279 0.297 10 0 BCAERN Cc1c(N)ccc(=O)n1CC[S@@](C)=O ZINC000307330702 566278454 /nfs/dbraw/zinc/27/84/54/566278454.db2.gz YFHPPIKZVMRGQD-CQSZACIVSA-N 0 0 214.290 0.117 10 0 BCAERN CC[N@@H+]1CCc2[nH]c(=O)cc(C(=O)[O-])c2C1 ZINC000725259392 566306278 /nfs/dbraw/zinc/30/62/78/566306278.db2.gz FLEQDVWHCNATEX-UHFFFAOYSA-N 0 0 222.244 0.863 10 0 BCAERN CNS(=O)(=O)Cc1ccnc(C)c1 ZINC000669375984 566422231 /nfs/dbraw/zinc/42/22/31/566422231.db2.gz AMYWNHQYYSCASE-UHFFFAOYSA-N 0 0 200.263 0.439 10 0 BCAERN CNS(=O)(=O)[C@@H](C)c1cccnc1 ZINC000669375959 566422262 /nfs/dbraw/zinc/42/22/62/566422262.db2.gz ZVZAHUNSEGFODI-ZETCQYMHSA-N 0 0 200.263 0.692 10 0 BCAERN C[C@@H]1C[NH2+]CCN1Cc1nc(C(=O)[O-])cs1 ZINC000675052824 566412086 /nfs/dbraw/zinc/41/20/86/566412086.db2.gz AFTSCSMLLLOWHY-SSDOTTSWSA-N 0 0 241.316 0.635 10 0 BCAERN CCc1cnc(C(=O)NCCO)s1 ZINC000379380874 566444046 /nfs/dbraw/zinc/44/40/46/566444046.db2.gz CKYMOTZYICOKAC-UHFFFAOYSA-N 0 0 200.263 0.428 10 0 BCAERN COc1nn(-c2ccccc2OC)c(=O)o1 ZINC000001851884 560185168 /nfs/dbraw/zinc/18/51/68/560185168.db2.gz LTMQQEMGRMBUSL-UHFFFAOYSA-N 0 0 222.200 0.843 10 0 in-vitro BCAERN O=c1[nH]c(CCCO)nc2ccccc12 ZINC000014507403 560222128 /nfs/dbraw/zinc/22/21/28/560222128.db2.gz PVVTWNMXEHROIA-UHFFFAOYSA-N 0 0 204.229 0.848 10 0 biogenic,in-vitro BCAERN Nc1nn(CCN2CCOC2=O)cc1Cl ZINC000706683093 582960428 /nfs/dbraw/zinc/96/04/28/582960428.db2.gz YWNPTDDWCLGSFA-UHFFFAOYSA-N 0 0 230.655 0.571 10 0 BCAERN C[C@H](C(=O)NC(C)(C)C)n1cc(N)cn1 ZINC000020420491 583131869 /nfs/dbraw/zinc/13/18/69/583131869.db2.gz YLVHLKPMPJIBKK-SSDOTTSWSA-N 0 0 210.281 0.941 10 0 BCAERN CCc1nc([C@@H](O)COC)sc1N ZINC000757124942 582499838 /nfs/dbraw/zinc/49/98/38/582499838.db2.gz DTKYQMXKOHYUKY-LURJTMIESA-N 0 0 202.279 0.968 10 0 BCAERN NS(=O)(=O)c1c[nH]c2c1cccc2C=O ZINC000757126461 582500523 /nfs/dbraw/zinc/50/05/23/582500523.db2.gz FVWCNDIPRAHVKF-UHFFFAOYSA-N 0 0 224.241 0.628 10 0 BCAERN CNCc1csc(C(=O)COC)n1 ZINC000757127336 582502475 /nfs/dbraw/zinc/50/24/75/582502475.db2.gz YREDGCOFTGTFPW-UHFFFAOYSA-N 0 0 200.263 0.692 10 0 BCAERN COC(=O)c1cnc([C@@H](O)[C@@H](C)OC)s1 ZINC000757129272 582504634 /nfs/dbraw/zinc/50/46/34/582504634.db2.gz MPFQLFOOCFCYQW-VDTYLAMSSA-N 0 0 231.273 0.998 10 0 BCAERN C[C@@H](CCO)CNC(=S)NCCF ZINC000757130098 582505228 /nfs/dbraw/zinc/50/52/28/582505228.db2.gz LKVAHEIWRYFTJD-ZETCQYMHSA-N 0 0 208.302 0.439 10 0 BCAERN CC(C)Nc1cnn(CCOCCO)c1 ZINC000757130153 582505420 /nfs/dbraw/zinc/50/54/20/582505420.db2.gz MADGQNXHUWGOKE-UHFFFAOYSA-N 0 0 213.281 0.712 10 0 BCAERN CCC[C@@H]1NC(=S)N(CCF)C1=O ZINC000757134800 582513306 /nfs/dbraw/zinc/51/33/06/582513306.db2.gz ZJPPJZKNFNPWER-LURJTMIESA-N 0 0 204.270 0.841 10 0 BCAERN CCn1nnc(CO)c1C1CCOCC1 ZINC000757138041 582516595 /nfs/dbraw/zinc/51/65/95/582516595.db2.gz RBGDSJWOSUAWEX-UHFFFAOYSA-N 0 0 211.265 0.684 10 0 BCAERN CCC1(CC)COC[C@H](CS(N)(=O)=O)O1 ZINC000757137990 582516806 /nfs/dbraw/zinc/51/68/06/582516806.db2.gz PXOKHPXAIJKDTO-MRVPVSSYSA-N 0 0 237.321 0.249 10 0 BCAERN O=S1(=O)CC[C@]2(C1)NCC1(CCC1)CO2 ZINC000757138087 582517452 /nfs/dbraw/zinc/51/74/52/582517452.db2.gz ALLITMFHZRDXHL-JTQLQIEISA-N 0 0 231.317 0.291 10 0 BCAERN C[C@@H]1N[C@]2(CCS(=O)(=O)C2)OCC12CC2 ZINC000757139022 582519118 /nfs/dbraw/zinc/51/91/18/582519118.db2.gz FKQLXTYVCWMCMT-WCBMZHEXSA-N 0 0 231.317 0.290 10 0 BCAERN CNc1nc(CN2CC[C@@H]2C(N)=O)cs1 ZINC000757139424 582519699 /nfs/dbraw/zinc/51/96/99/582519699.db2.gz BVKCACJPIIKXSJ-SSDOTTSWSA-N 0 0 226.305 0.244 10 0 BCAERN NC(=O)[C@H]1CCN1c1nc(Cl)c(CO)s1 ZINC000757141160 582521697 /nfs/dbraw/zinc/52/16/97/582521697.db2.gz CUAVHSFDCSNVAO-SCSAIBSYSA-N 0 0 247.707 0.353 10 0 BCAERN Cc1cnc(Cl)nc1N1CC[C@H]1C(N)=O ZINC000757143427 582523300 /nfs/dbraw/zinc/52/33/00/582523300.db2.gz HICCAVJXRXKGFY-LURJTMIESA-N 0 0 226.667 0.502 10 0 BCAERN CC(=O)c1ccnc(N2CCO[C@@H](CO)C2)c1 ZINC000168109376 582524833 /nfs/dbraw/zinc/52/48/33/582524833.db2.gz PKPYHKLDWFUGEH-LLVKDONJSA-N 0 0 236.271 0.482 10 0 BCAERN C1OCC12CCO[C@]1(CN3CCC1CC3)N2 ZINC000757144829 582525710 /nfs/dbraw/zinc/52/57/10/582525710.db2.gz GTPKXJCQMPPGHY-LBPRGKRZSA-N 0 0 224.304 0.187 10 0 BCAERN C[C@H]1CC(C)(C)O[C@@]2(CCS(=O)(=O)C2)N1 ZINC000757146092 582529288 /nfs/dbraw/zinc/52/92/88/582529288.db2.gz JLLDNZJRDQOBEZ-WCBMZHEXSA-N 0 0 233.333 0.678 10 0 BCAERN Cc1nc(Cl)cc(N2CC[C@H]2C(N)=O)n1 ZINC000757148400 582532810 /nfs/dbraw/zinc/53/28/10/582532810.db2.gz XCKKTJNWXCJVOP-LURJTMIESA-N 0 0 226.667 0.502 10 0 BCAERN Cc1ccc(N2CC[C@@H]2C(N)=O)cc1N ZINC000757148970 582533507 /nfs/dbraw/zinc/53/35/07/582533507.db2.gz UPTJGQYMGOZHKG-SNVBAGLBSA-N 0 0 205.261 0.641 10 0 BCAERN NC(=O)[C@H]1CCN1c1ccccc1C=O ZINC000757151159 582535412 /nfs/dbraw/zinc/53/54/12/582535412.db2.gz YYTLAKGGEABWHT-SNVBAGLBSA-N 0 0 204.229 0.563 10 0 BCAERN C[C@H]([NH3+])CS(=O)(=O)N1CCC(C)(C)CC1 ZINC000757153686 582538210 /nfs/dbraw/zinc/53/82/10/582538210.db2.gz QAVHAUNCIKJFAU-VIFPVBQESA-N 0 0 234.365 0.785 10 0 BCAERN NC(=O)[C@@H]1CCN1C(=O)c1sccc1N ZINC000757163432 582544572 /nfs/dbraw/zinc/54/45/72/582544572.db2.gz ZTZUWPKLYPBHKC-LURJTMIESA-N 0 0 225.273 0.030 10 0 BCAERN C[NH+]1CCC(n2cc(C=O)c(C(=O)[O-])n2)CC1 ZINC000757168780 582550069 /nfs/dbraw/zinc/55/00/69/582550069.db2.gz NIRVVBFTEMQQCL-UHFFFAOYSA-N 0 0 237.259 0.661 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H]1c1ccc(=O)[nH]c1 ZINC000757188533 582555886 /nfs/dbraw/zinc/55/58/86/582555886.db2.gz GAVLEBPHJVZSLJ-YUMQZZPRSA-N 0 0 208.217 0.175 10 0 BCAERN CCc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])n(CC)n1 ZINC000757192046 582556426 /nfs/dbraw/zinc/55/64/26/582556426.db2.gz LTTRJOAHGYFIBS-UWVGGRQHSA-N 0 0 237.303 0.853 10 0 BCAERN Cc1cc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])nn1C ZINC000757192039 582556651 /nfs/dbraw/zinc/55/66/51/582556651.db2.gz LOIUYTGOGAWIAA-YUMQZZPRSA-N 0 0 209.249 0.116 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc2n[nH]nc2c1 ZINC000757192491 582556911 /nfs/dbraw/zinc/55/69/11/582556911.db2.gz MAFVIEMFORXSJH-SFYZADRCSA-N 0 0 232.243 0.346 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1c1ccc2n[nH]nc2c1 ZINC000757192483 582556978 /nfs/dbraw/zinc/55/69/78/582556978.db2.gz MAFVIEMFORXSJH-HTQZYQBOSA-N 0 0 232.243 0.346 10 0 BCAERN Cc1ccc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])nn1 ZINC000757193451 582557553 /nfs/dbraw/zinc/55/75/53/582557553.db2.gz QCVOJSDQLLMJOL-HTQZYQBOSA-N 0 0 207.233 0.173 10 0 BCAERN CCc1nnc(C)cc1[C@@H]1C[NH2+]C[C@H]1C(=O)[O-] ZINC000757193872 582557751 /nfs/dbraw/zinc/55/77/51/582557751.db2.gz UCUSQYZNUUKULL-VHSXEESVSA-N 0 0 235.287 0.735 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1cccn2nccc12 ZINC000757194086 582558196 /nfs/dbraw/zinc/55/81/96/582558196.db2.gz VSIONSWUJRTMIE-ZJUUUORDSA-N 0 0 231.255 0.722 10 0 BCAERN CC[C@H](C)n1cc(CS(N)(=O)=O)c(C)n1 ZINC000757194097 582558367 /nfs/dbraw/zinc/55/83/67/582558367.db2.gz ABHVRYWHRMEGBZ-ZETCQYMHSA-N 0 0 231.321 0.951 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1cccn2nccc12 ZINC000757194085 582558429 /nfs/dbraw/zinc/55/84/29/582558429.db2.gz VSIONSWUJRTMIE-VHSXEESVSA-N 0 0 231.255 0.722 10 0 BCAERN C[C@@H]1C[C@@H](C(=O)[O-])C[C@H](c2cnnn2C)[NH2+]1 ZINC000757209042 582560238 /nfs/dbraw/zinc/56/02/38/582560238.db2.gz FJNGMZMISSNEME-BWZBUEFSSA-N 0 0 224.264 0.329 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@H](c2cncnc2)C1 ZINC000757220301 582562759 /nfs/dbraw/zinc/56/27/59/582562759.db2.gz YJVQNHGWSWERCY-HTQZYQBOSA-N 0 0 207.233 0.254 10 0 BCAERN C[C@@H]1CC[C@@H]([C@@H]2CCNc3nc(N)nn32)O1 ZINC000235383845 582573656 /nfs/dbraw/zinc/57/36/56/582573656.db2.gz UIAWHERDHCJJDD-CSMHCCOUSA-N 0 0 223.280 0.785 10 0 BCAERN COC(=O)c1nn(CC[C@H](C)O)cc1N ZINC000229720105 582576397 /nfs/dbraw/zinc/57/63/97/582576397.db2.gz DBVFBVPSEJMGPC-LURJTMIESA-N 0 0 213.237 0.023 10 0 BCAERN C[C@@]1(O)CCN(c2ncccc2C=O)C1 ZINC000235396262 582576573 /nfs/dbraw/zinc/57/65/73/582576573.db2.gz HYZXDZGUIZJUKX-LLVKDONJSA-N 0 0 206.245 0.855 10 0 BCAERN NS(=O)(=O)c1cnc2sccn21 ZINC000145215964 582579044 /nfs/dbraw/zinc/57/90/44/582579044.db2.gz YFGFWNVAKXYNOT-UHFFFAOYSA-N 0 0 203.248 0.043 10 0 BCAERN CCn1cc([C@H]2NCCc3nc[nH]c32)cn1 ZINC000400507717 582579679 /nfs/dbraw/zinc/57/96/79/582579679.db2.gz QVQYLXBZTSRGHE-SNVBAGLBSA-N 0 0 217.276 0.861 10 0 BCAERN CCOC(=O)C(O)=CC(=O)C(C)(F)F ZINC000300835401 582592493 /nfs/dbraw/zinc/59/24/93/582592493.db2.gz DEKVJNUAQWMZOZ-UHFFFAOYSA-N 0 0 208.160 0.733 10 0 BCAERN NC(=O)c1nc2n(n1)[C@@H](C(F)(F)F)CCN2 ZINC000236257562 582642910 /nfs/dbraw/zinc/64/29/10/582642910.db2.gz PUMAXBOYWNTDTG-GSVOUGTGSA-N 0 0 235.169 0.296 10 0 BCAERN OCC[C@@H]1CNc2c3cccnc3nn2C1 ZINC000236504921 582657143 /nfs/dbraw/zinc/65/71/43/582657143.db2.gz XLZZREKQPZFUEV-MRVPVSSYSA-N 0 0 218.260 0.855 10 0 BCAERN OCc1nc2n(n1)[C@H](C(F)(F)F)CCN2 ZINC000236514948 582658276 /nfs/dbraw/zinc/65/82/76/582658276.db2.gz HHHXDHGSSOBTTR-BYPYZUCNSA-N 0 0 222.170 0.689 10 0 BCAERN O=Cc1ccc(N2C[C@@H](O)[C@H](O)C2)cc1 ZINC000236534349 582659508 /nfs/dbraw/zinc/65/95/08/582659508.db2.gz VPYDBERMNWDDMO-GHMZBOCLSA-N 0 0 207.229 0.041 10 0 BCAERN COC(=O)[C@@H]1O[C@]12CCCC[C@@H]2OC ZINC000234887069 582661866 /nfs/dbraw/zinc/66/18/66/582661866.db2.gz TUGNPTQIUATVIZ-NRPADANISA-N 0 0 200.234 0.886 10 0 BCAERN COCCOCn1cc(Cl)c(N)n1 ZINC000308151227 582676809 /nfs/dbraw/zinc/67/68/09/582676809.db2.gz QZEAGQGBKWQHRT-UHFFFAOYSA-N 0 0 205.645 0.739 10 0 BCAERN COC(=O)[C@@H](CC(=O)C(F)F)C(=O)C1CC1 ZINC000725248654 582739666 /nfs/dbraw/zinc/73/96/66/582739666.db2.gz ZVZWCNIVSMOCGZ-LURJTMIESA-N 0 0 234.198 0.979 10 0 BCAERN O=C(OCCc1cccnc1)[C@H]1CNC(=O)C1 ZINC000113665727 588848255 /nfs/dbraw/zinc/84/82/55/588848255.db2.gz ZHYFHCAFLHAGMS-SNVBAGLBSA-N 0 0 234.255 0.303 10 0 BCAERN CCn1nc(C(=O)OC)c(CCF)c1N ZINC000725254304 582755164 /nfs/dbraw/zinc/75/51/64/582755164.db2.gz DMLDPUABGQMVIJ-UHFFFAOYSA-N 0 0 215.228 0.784 10 0 BCAERN COC(=O)NCCCC(=O)N[C@H]1C[C@H]1C ZINC000107589913 582779965 /nfs/dbraw/zinc/77/99/65/582779965.db2.gz KXRJGVODKDMIAZ-SFYZADRCSA-N 0 0 214.265 0.647 10 0 BCAERN NOCc1cn(Cc2cccc(F)c2)nn1 ZINC000725259647 582802547 /nfs/dbraw/zinc/80/25/47/582802547.db2.gz FIKJVGXLDVFNRW-UHFFFAOYSA-N 0 0 222.223 0.856 10 0 BCAERN COC(=O)[C@@H]1OC12C[C@@H](C)O[C@H](C)C2 ZINC000133766412 582870294 /nfs/dbraw/zinc/87/02/94/582870294.db2.gz LMEFJPCABUDOKD-PRJMDXOYSA-N 0 0 200.234 0.884 10 0 BCAERN COC(=O)[C@H](Cn1ccnc1)NC1CC1 ZINC000045431617 582878067 /nfs/dbraw/zinc/87/80/67/582878067.db2.gz MBWQGZZWRNZSGX-VIFPVBQESA-N 0 0 209.249 0.177 10 0 BCAERN C[NH2+][C@H](Cn1nc(C)c(C)c1C)C(=O)[O-] ZINC000045437961 582880034 /nfs/dbraw/zinc/88/00/34/582880034.db2.gz RFEVHBUBJMGLOS-SECBINFHSA-N 0 0 211.265 0.481 10 0 BCAERN CS(=O)(=O)CCC[C@H](O)c1cn[nH]c1 ZINC000389373515 582880963 /nfs/dbraw/zinc/88/09/63/582880963.db2.gz ZGYVEZLGPZEKJL-QMMMGPOBSA-N 0 0 218.278 0.268 10 0 BCAERN CCOC(=O)[C@H](CC(C)=O)C(=O)C(F)F ZINC000389637456 582881330 /nfs/dbraw/zinc/88/13/30/582881330.db2.gz OUNKIDZLXYIKBO-ZCFIWIBFSA-N 0 0 222.187 0.979 10 0 BCAERN Nc1ncn(CCOC2CCOCC2)n1 ZINC000701382441 582916213 /nfs/dbraw/zinc/91/62/13/582916213.db2.gz QVODVXJMFGBTFL-UHFFFAOYSA-N 0 0 212.253 0.056 10 0 BCAERN COC(OC)C(=O)[C@@H](C)C(=O)C(F)(F)F ZINC000702912809 582930185 /nfs/dbraw/zinc/93/01/85/582930185.db2.gz HSGCAJRHWPYIEX-SCSAIBSYSA-N 0 0 228.166 0.942 10 0 BCAERN C[C@]([NH3+])(Cn1ccnc1C1CC1)C(=O)[O-] ZINC000704213648 582941484 /nfs/dbraw/zinc/94/14/84/582941484.db2.gz PTIHHIQLYZMMIL-JTQLQIEISA-N 0 0 209.249 0.563 10 0 BCAERN NS(=O)(=O)Cc1cccnc1C(F)(F)F ZINC000704245091 582941550 /nfs/dbraw/zinc/94/15/50/582941550.db2.gz LEXALIMRAHOTJS-UHFFFAOYSA-N 0 0 240.206 0.889 10 0 BCAERN Cc1n[nH]nc1NC(=O)[C@@H]1CCCO[C@@H]1C ZINC000892887172 583004443 /nfs/dbraw/zinc/00/44/43/583004443.db2.gz KERBPDCURGNKLZ-HTQZYQBOSA-N 0 0 224.264 0.867 10 0 BCAERN COC[C@@H](C)C(=O)Nc1cnc2nccn2c1 ZINC000893084341 583046907 /nfs/dbraw/zinc/04/69/07/583046907.db2.gz IKAHIYCIKFLYFF-MRVPVSSYSA-N 0 0 234.259 0.950 10 0 BCAERN Cc1cnccc1CCn1cnc(N)n1 ZINC000397517966 583101559 /nfs/dbraw/zinc/10/15/59/583101559.db2.gz BZSRCAFTILQFFQ-UHFFFAOYSA-N 0 0 203.249 0.637 10 0 BCAERN CCOC(=O)[C@@H](O)C1=CCC2(CC1)OCCO2 ZINC000675052499 583301535 /nfs/dbraw/zinc/30/15/35/583301535.db2.gz FPFRXCQOIXTNMA-JTQLQIEISA-N 0 0 242.271 0.764 10 0 BCAERN O=C(NC1CN(Cc2cc[nH]c(=O)c2)C1)C1CC1 ZINC000894832362 583528177 /nfs/dbraw/zinc/52/81/77/583528177.db2.gz GEDDSMKUVQFMNP-UHFFFAOYSA-N 0 0 247.298 0.498 10 0 BCAERN CO[C@@]1(C(=O)Nc2c[nH]nc2Cl)CCOC1 ZINC000897645430 584034314 /nfs/dbraw/zinc/03/43/14/584034314.db2.gz LBLOBTDNMLMUET-VIFPVBQESA-N 0 0 245.666 0.807 10 0 BCAERN C[C@@H]1CN(C(=O)n2ccnc2)C[C@H](C)O1 ZINC000105997377 584113797 /nfs/dbraw/zinc/11/37/97/584113797.db2.gz LXRDEWFBLYPTNU-DTORHVGOSA-N 0 0 209.249 0.960 10 0 BCAERN CO[C@H](C)C(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898867668 584162254 /nfs/dbraw/zinc/16/22/54/584162254.db2.gz BQUKYZNEPHHEGA-NTSWFWBYSA-N 0 0 213.237 0.327 10 0 BCAERN COCCC(=O)N[C@@H](C)c1cc(=O)[nH][nH]1 ZINC000898869988 584163293 /nfs/dbraw/zinc/16/32/93/584163293.db2.gz RRZAGKWCKVLBFW-LURJTMIESA-N 0 0 213.237 0.329 10 0 BCAERN CC[C@H](O)[C@@H](C)C(=O)N1CCn2ccnc2C1 ZINC000900665307 584337585 /nfs/dbraw/zinc/33/75/85/584337585.db2.gz JOFWWGAHXFIQHN-ZJUUUORDSA-N 0 0 237.303 0.632 10 0 BCAERN C/C=C/[C@H](O)C(=O)NC[C@@H](O)C(C)(C)C ZINC000901071741 584377979 /nfs/dbraw/zinc/37/79/79/584377979.db2.gz KPFWXSXBHYWKDW-VFPASMGPSA-N 0 0 215.293 0.447 10 0 BCAERN C/C=C/[C@H](O)C(=O)N1CC[C@H](CCO)C1 ZINC000901144917 584390511 /nfs/dbraw/zinc/39/05/11/584390511.db2.gz WBFFMAAPVUOYMR-NBYFHADBSA-N 0 0 213.277 0.154 10 0 BCAERN O=C([O-])c1nc(C[C@H]2CCC[NH2+]C2)no1 ZINC000258061019 585021729 /nfs/dbraw/zinc/02/17/29/585021729.db2.gz PSADTABBRKFFNA-ZCFIWIBFSA-N 0 0 211.221 0.310 10 0 BCAERN CCOC(=O)c1n[nH]nc1-c1cc[nH]n1 ZINC000260997021 585024334 /nfs/dbraw/zinc/02/43/34/585024334.db2.gz URFZMCUCGSNNDV-UHFFFAOYSA-N 0 0 207.193 0.372 10 0 BCAERN CCOC(=O)COC(=O)[C@H]1CC[C@@H](C)O1 ZINC000124037975 585024776 /nfs/dbraw/zinc/02/47/76/585024776.db2.gz JIWQROHYVKXXDX-HTQZYQBOSA-N 0 0 216.233 0.660 10 0 BCAERN Cc1ncoc1-c1nc(N)[nH]c(=S)n1 ZINC000137329654 585025209 /nfs/dbraw/zinc/02/52/09/585025209.db2.gz YRLXDOGSJXUMPE-UHFFFAOYSA-N 0 0 209.234 0.706 10 0 BCAERN COC[C@@H](C)C(=O)OCC(=O)N1CCCC1 ZINC000103552523 585336067 /nfs/dbraw/zinc/33/60/67/585336067.db2.gz DTKAKNHZQXIKPC-SECBINFHSA-N 0 0 229.276 0.435 10 0 BCAERN C[C@H](n1nnc2c1ncnc2N)C(F)(F)F ZINC000757565980 586305248 /nfs/dbraw/zinc/30/52/48/586305248.db2.gz JMTWISDBVLHDGV-VKHMYHEASA-N 0 0 232.169 0.927 10 0 BCAERN C[C@@H](O)[C@H](C)n1nnc2c1nc[nH]c2=S ZINC000757568124 586336593 /nfs/dbraw/zinc/33/65/93/586336593.db2.gz KSDOIFRLCTZLMI-CRCLSJGQSA-N 0 0 225.277 0.452 10 0 BCAERN C[C@@H](O)CCCNC(=S)NCCF ZINC000757134718 586426793 /nfs/dbraw/zinc/42/67/93/586426793.db2.gz YPTQKIDIKMNLML-SSDOTTSWSA-N 0 0 208.302 0.581 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cnn(CCOCCO)c1 ZINC000757136727 586427217 /nfs/dbraw/zinc/42/72/17/586427217.db2.gz POFVMBQJCGOYBW-UWVGGRQHSA-N 0 0 243.307 0.073 10 0 BCAERN NC(=O)[C@H]1CCN1Cc1ccc(Cl)nn1 ZINC000757161628 586432128 /nfs/dbraw/zinc/43/21/28/586432128.db2.gz UQULSYBDLYMAIO-SSDOTTSWSA-N 0 0 226.667 0.190 10 0 BCAERN NC(=O)[C@H]1CCN1C(=O)NCc1ccccc1 ZINC000757160650 586432239 /nfs/dbraw/zinc/43/22/39/586432239.db2.gz SFDWFTWJORZBDA-SNVBAGLBSA-N 0 0 233.271 0.456 10 0 BCAERN COc1cc([C@@H]2C[NH2+]C[C@H]2C(=O)[O-])sn1 ZINC000757187163 586434781 /nfs/dbraw/zinc/43/47/81/586434781.db2.gz CXFNBLWEOBGKLM-PHDIDXHHSA-N 0 0 228.273 0.539 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1c1ccncc1F ZINC000757191105 586435424 /nfs/dbraw/zinc/43/54/24/586435424.db2.gz RRQQZPAIQUCPGF-JGVFFNPUSA-N 0 0 210.208 0.608 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1c1ccc(F)nc1 ZINC000757190284 586435495 /nfs/dbraw/zinc/43/54/95/586435495.db2.gz QPNMEUIULVFSTH-SFYZADRCSA-N 0 0 210.208 0.608 10 0 BCAERN Cc1cc([C@H]2C[NH2+]C[C@H]2C(=O)[O-])sn1 ZINC000757189923 586435498 /nfs/dbraw/zinc/43/54/98/586435498.db2.gz IHGUOIDPQOKBKO-NKWVEPMBSA-N 0 0 212.274 0.839 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@@H]1Cc1cccnc1 ZINC000757192510 586435801 /nfs/dbraw/zinc/43/58/01/586435801.db2.gz MHMBRSQWXMNCSG-VHSXEESVSA-N 0 0 206.245 0.544 10 0 BCAERN CCC(CC)C(=O)N[C@@H]1C[NH2+]C[C@@H](C(=O)[O-])C1 ZINC000757192097 586436001 /nfs/dbraw/zinc/43/60/01/586436001.db2.gz HVIGQNJZELWCCQ-UWVGGRQHSA-N 0 0 242.319 0.602 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1Cc1ccncc1 ZINC000757191527 586436115 /nfs/dbraw/zinc/43/61/15/586436115.db2.gz KVLQEQYLHLZAMQ-UWVGGRQHSA-N 0 0 206.245 0.544 10 0 BCAERN O=C([O-])[C@@H]1C[NH2+]C[C@H]1C1CC(F)(F)C1 ZINC000757195070 586436314 /nfs/dbraw/zinc/43/63/14/586436314.db2.gz YVZDVXPVFLQFCX-NKWVEPMBSA-N 0 0 205.204 0.952 10 0 BCAERN CC1(C)CC2(C1)CCO[C@H]2CS(N)(=O)=O ZINC000757206411 586437471 /nfs/dbraw/zinc/43/74/71/586437471.db2.gz ANTORNFITQYEGC-QMMMGPOBSA-N 0 0 233.333 0.870 10 0 BCAERN CC1(C)C[C@]2(CCO[C@@H]2CS(N)(=O)=O)CO1 ZINC000757209305 586438361 /nfs/dbraw/zinc/43/83/61/586438361.db2.gz IPMFKUMBNPUYOB-PSASIEDQSA-N 0 0 249.332 0.249 10 0 BCAERN O=C([O-])[C@@H]1CC[C@H](c2cncnc2)C[NH2+]1 ZINC000757213637 586439838 /nfs/dbraw/zinc/43/98/38/586439838.db2.gz LHLHWGVSQCIMPQ-CBAPKCEASA-N 0 0 207.233 0.397 10 0 BCAERN O=C([O-])[C@@H]1[NH2+]CCC[C@@H]1C1CCOCC1 ZINC000757215104 586440417 /nfs/dbraw/zinc/44/04/17/586440417.db2.gz UZJVBZMVMIXGHW-NXEZZACHSA-N 0 0 213.277 0.866 10 0 BCAERN O=C([O-])[C@H]1CC[NH2+]C[C@H]1c1cncnc1 ZINC000757220690 586442156 /nfs/dbraw/zinc/44/21/56/586442156.db2.gz ZEXIDKSAPWTGIR-IUCAKERBSA-N 0 0 207.233 0.254 10 0 BCAERN CCn1cc([C@H]2CCC[NH2+][C@H]2C(=O)[O-])cn1 ZINC000757232786 586443281 /nfs/dbraw/zinc/44/32/81/586443281.db2.gz JKJDUDGNXRZWIK-NXEZZACHSA-N 0 0 223.276 0.823 10 0 BCAERN COC(=O)c1nc2[nH]ccc2c(NC(C)C)n1 ZINC000757564264 586461245 /nfs/dbraw/zinc/46/12/45/586461245.db2.gz CXMGRYDVKVICQU-UHFFFAOYSA-N 0 0 234.259 0.987 10 0 BCAERN CCOCCCn1nnc2c1nc[nH]c2=S ZINC000757570090 586462507 /nfs/dbraw/zinc/46/25/07/586462507.db2.gz YPMFYXTZBXPMBG-UHFFFAOYSA-N 0 0 239.304 0.937 10 0 BCAERN COC(=O)[C@@H]1C[C@H]1C(=O)OCC(=O)C1CC1 ZINC000109373529 588558040 /nfs/dbraw/zinc/55/80/40/588558040.db2.gz DEUKDNNDQHTBRS-HTQZYQBOSA-N 0 0 226.228 0.318 10 0 BCAERN O=C(NOCc1ccccc1)[C@H]1CNC(=O)C1 ZINC000110358233 588653851 /nfs/dbraw/zinc/65/38/51/588653851.db2.gz IHIPGZODIOEHTO-SNVBAGLBSA-N 0 0 234.255 0.371 10 0 BCAERN COC(=O)COC(=O)[C@H]1CC[C@H](C)O1 ZINC000122600162 589606595 /nfs/dbraw/zinc/60/65/95/589606595.db2.gz WCHXATSDADPTLS-NKWVEPMBSA-N 0 0 202.206 0.270 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)COC(C)C)C[C@H]1C ZINC000122890052 589642616 /nfs/dbraw/zinc/64/26/16/589642616.db2.gz UQHKESNWDLERSN-ZJUUUORDSA-N 0 0 243.303 0.679 10 0 BCAERN Cc1cnn(CCNC(=O)c2noc(C)n2)c1 ZINC000123763522 589806109 /nfs/dbraw/zinc/80/61/09/589806109.db2.gz ODVHUEAHDSUIOP-UHFFFAOYSA-N 0 0 235.247 0.313 10 0 BCAERN CCCNC(=S)NC[C@@H]1CN(CC)CCO1 ZINC000123888548 589848785 /nfs/dbraw/zinc/84/87/85/589848785.db2.gz RRAPNHWODAJAJZ-SNVBAGLBSA-N 0 0 245.392 0.581 10 0 BCAERN COCCOCCOC(=O)[C@@H]1CC[C@H](C)O1 ZINC000124027587 589906424 /nfs/dbraw/zinc/90/64/24/589906424.db2.gz UDQUTTAEPCAWOC-UWVGGRQHSA-N 0 0 232.276 0.760 10 0 BCAERN Cc1nc(COC(=O)[C@@H]2CC[C@H](C)O2)no1 ZINC000124129853 589949343 /nfs/dbraw/zinc/94/93/43/589949343.db2.gz FWCZLAMUVLMAJM-XPUUQOCRSA-N 0 0 226.232 0.989 10 0 BCAERN C[C@H]1CC[C@H](C(=O)OCCN2CCCC2=O)O1 ZINC000124370423 589982134 /nfs/dbraw/zinc/98/21/34/589982134.db2.gz YHKKNERILVOHHM-VHSXEESVSA-N 0 0 241.287 0.720 10 0 BCAERN NC(=O)Cn1ccc(NCc2ccoc2)n1 ZINC000124540794 590048281 /nfs/dbraw/zinc/04/82/81/590048281.db2.gz PPOASLGFWIALNZ-UHFFFAOYSA-N 0 0 220.232 0.574 10 0 BCAERN NC(=O)c1ccn(-c2cncc(C=O)c2)n1 ZINC000125001507 590111449 /nfs/dbraw/zinc/11/14/49/590111449.db2.gz WLLORZFCSCTDHY-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN CCC[C@H]([NH2+]CCCN1CCOCC1)C(=O)[O-] ZINC000127308461 590617580 /nfs/dbraw/zinc/61/75/80/590617580.db2.gz QBCJUINPIQHPHA-NSHDSACASA-N 0 0 244.335 0.552 10 0 BCAERN CC(C)C[C@H](CO)NC(=O)n1ccnc1 ZINC000130001122 591428657 /nfs/dbraw/zinc/42/86/57/591428657.db2.gz NZHRMEPWYCPHGC-SECBINFHSA-N 0 0 211.265 0.848 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)n2ccnc2)C1 ZINC000130176145 591445795 /nfs/dbraw/zinc/44/57/95/591445795.db2.gz LSZNQPRDIIBPCN-SECBINFHSA-N 0 0 237.259 0.736 10 0 BCAERN CCc1cc(CC)n(CC[C@H]([NH3+])C(=O)[O-])n1 ZINC000132541095 591718914 /nfs/dbraw/zinc/71/89/14/591718914.db2.gz YGNRFLNJXWWWAH-JTQLQIEISA-N 0 0 225.292 0.810 10 0 BCAERN CCCCNC(=O)Cn1ccc([C@H](C)O)n1 ZINC000133792597 591857381 /nfs/dbraw/zinc/85/73/81/591857381.db2.gz CDVLAILUDUVFOG-VIFPVBQESA-N 0 0 225.292 0.853 10 0 BCAERN C[C@@H](O)C[C@@H](C)CNC(=O)N1CCOCC1 ZINC000133900258 591867697 /nfs/dbraw/zinc/86/76/97/591867697.db2.gz FSDHREOBDHOEJB-NXEZZACHSA-N 0 0 230.308 0.435 10 0 BCAERN C[C@H]1OCC[C@H]1NC(=O)c1ccc(N)cn1 ZINC000134517162 591932362 /nfs/dbraw/zinc/93/23/62/591932362.db2.gz UZEXAOZHPBOLEV-VXNVDRBHSA-N 0 0 221.260 0.571 10 0 BCAERN C[C@@H]1OCC[C@@H]1NC(=O)c1ccc(N)cn1 ZINC000134517225 591932344 /nfs/dbraw/zinc/93/23/44/591932344.db2.gz UZEXAOZHPBOLEV-CBAPKCEASA-N 0 0 221.260 0.571 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@H]1CCO[C@@H]1C ZINC000134550180 591935518 /nfs/dbraw/zinc/93/55/18/591935518.db2.gz CPFWOKZVLFTVOJ-RQJHMYQMSA-N 0 0 241.316 0.941 10 0 BCAERN Cc1nc(N)sc1C(=O)N[C@H]1CCO[C@H]1C ZINC000134550229 591936289 /nfs/dbraw/zinc/93/62/89/591936289.db2.gz CPFWOKZVLFTVOJ-BQBZGAKWSA-N 0 0 241.316 0.941 10 0 BCAERN Cc1n[nH]cc1S(=O)(=O)N[C@H]1CCO[C@@H]1C ZINC000134586131 591939416 /nfs/dbraw/zinc/93/94/16/591939416.db2.gz WOJGPGPPRLVOLC-SFYZADRCSA-N 0 0 245.304 0.174 10 0 BCAERN COC(=O)[C@@H]1CN(C(=O)c2ccnnc2)C[C@@H]1C ZINC000135472752 592014277 /nfs/dbraw/zinc/01/42/77/592014277.db2.gz GTNSMMWXJYDMDP-WCBMZHEXSA-N 0 0 249.270 0.358 10 0 BCAERN C[C@H](N[C@H]1C[C@@H](O)[C@@H]1n1cccn1)c1ncc[nH]1 ZINC000886097288 592147750 /nfs/dbraw/zinc/14/77/50/592147750.db2.gz PTEIKRHPRWNVEQ-UKKRHICBSA-N 0 0 247.302 0.631 10 0 BCAERN C[NH+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000069553810 592244494 /nfs/dbraw/zinc/24/44/94/592244494.db2.gz YEKMUOMXRLSQDM-QMMMGPOBSA-N 0 0 246.307 0.916 10 0 BCAERN CS[C@@H]1CC[C@H](NC(=O)[C@H]2COCCN2)C1 ZINC000300360476 592508677 /nfs/dbraw/zinc/50/86/77/592508677.db2.gz ZCCYBPRDRRWZPN-IVZWLZJFSA-N 0 0 244.360 0.375 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N(C)C[C@H](C)O ZINC000300369764 592509533 /nfs/dbraw/zinc/50/95/33/592509533.db2.gz CRSIQMRONHPPDT-GUBZILKMSA-N 0 0 215.293 0.641 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1CCOC[C@@H]1CO ZINC000300618738 592516219 /nfs/dbraw/zinc/51/62/19/592516219.db2.gz XBJRVDRBSFUTEK-AXFHLTTASA-N 0 0 243.303 0.021 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C(OC)OC ZINC000300603883 592516445 /nfs/dbraw/zinc/51/64/45/592516445.db2.gz BOVLTRCUXSYJFL-UTLUCORTSA-N 0 0 245.319 0.925 10 0 BCAERN COC(=O)N[C@H]1C[C@@H](C)CN(C(=O)OC)C1 ZINC000108165511 592705249 /nfs/dbraw/zinc/70/52/49/592705249.db2.gz RUMYSEWGINECNB-SFYZADRCSA-N 0 0 230.264 0.819 10 0 BCAERN O=C(N[C@H]1CCC[C@H](O)C1)n1ccnc1 ZINC000129887708 592733481 /nfs/dbraw/zinc/73/34/81/592733481.db2.gz MUXPQPMSFDHDGX-IUCAKERBSA-N 0 0 209.249 0.744 10 0 BCAERN C[C@H]1OCC[C@@H]1NC(=O)N1CCCO1 ZINC000332864184 634424862 /nfs/dbraw/zinc/42/48/62/634424862.db2.gz RTCDZIXSZCOVQN-SFYZADRCSA-N 0 0 200.238 0.511 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1ccccc1N ZINC000336670929 635199844 /nfs/dbraw/zinc/19/98/44/635199844.db2.gz NKDVCYYKHQCYTA-YUMQZZPRSA-N 0 0 244.316 0.316 10 0 BCAERN Cc1cn2nc(N[C@H](C)[C@@H](C)O)sc2n1 ZINC000336756645 635281986 /nfs/dbraw/zinc/28/19/86/635281986.db2.gz IWYYDYBSYRHZJU-RNFRBKRXSA-N 0 0 226.305 0.702 10 0 BCAERN CC(C)(CNC(=O)N1CCCCC1)C(N)=O ZINC000226383208 635435341 /nfs/dbraw/zinc/43/53/41/635435341.db2.gz VTUWSTVKPDGHGH-UHFFFAOYSA-N 0 0 227.308 0.693 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N1CCNC(=O)CC1 ZINC000233933953 635546024 /nfs/dbraw/zinc/54/60/24/635546024.db2.gz ITPVAZDUKNEPQS-UWVGGRQHSA-N 0 0 240.303 0.150 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCc1ncc[nH]1 ZINC000234141137 635549225 /nfs/dbraw/zinc/54/92/25/635549225.db2.gz XACAOQVWLJXUGH-RKDXNWHRSA-N 0 0 223.276 0.841 10 0 BCAERN O=C(c1cccnc1F)N1CCOC[C@@H]1CO ZINC000236498619 635598807 /nfs/dbraw/zinc/59/88/07/635598807.db2.gz RUVAUGITUYAJTN-QMMMGPOBSA-N 0 0 240.234 0.054 10 0 BCAERN Nc1cnn(C[C@@H]2C[C@@H]3COC[C@H]3O2)c1 ZINC000724581023 631241879 /nfs/dbraw/zinc/24/18/79/631241879.db2.gz ZWWZKQCCCJLCOP-FKTZTGRPSA-N 0 0 209.249 0.269 10 0 BCAERN CSCCNC(=O)N[C@@H](C)[C@@H](C)O ZINC000308291240 631268302 /nfs/dbraw/zinc/26/83/02/631268302.db2.gz DXZOAONWMZHMPJ-NKWVEPMBSA-N 0 0 206.311 0.418 10 0 BCAERN CCn1ccnc1C[C@H](O)c1cn[nH]c1 ZINC000380105184 631268629 /nfs/dbraw/zinc/26/86/29/631268629.db2.gz QPDNTNZCDUZYAT-VIFPVBQESA-N 0 0 206.249 0.902 10 0 BCAERN CC[C@H](C)OCn1cc(N)c(C(N)=O)n1 ZINC000380137365 631269820 /nfs/dbraw/zinc/26/98/20/631269820.db2.gz XYLBLTGJOPCTQI-LURJTMIESA-N 0 0 212.253 0.337 10 0 BCAERN Nc1ccn(C[C@H]2C[C@@H]3COC[C@@H]3O2)n1 ZINC000724642515 631284586 /nfs/dbraw/zinc/28/45/86/631284586.db2.gz ZMIQWGUPLIHBBF-HLTSFMKQSA-N 0 0 209.249 0.269 10 0 BCAERN CCN1CCO[C@@H](CNCc2cc(C)on2)C1 ZINC000078642324 631345622 /nfs/dbraw/zinc/34/56/22/631345622.db2.gz PRRWGEMULNZTOP-LBPRGKRZSA-N 0 0 239.319 0.793 10 0 BCAERN CC(C)(F)C(=O)N1CC[C@@H](CCO)C1 ZINC000308466572 631355977 /nfs/dbraw/zinc/35/59/77/631355977.db2.gz HKZHCBAQZYDFNJ-QMMMGPOBSA-N 0 0 203.257 0.965 10 0 BCAERN CC(C)S(=O)(=O)CCN1[C@@H](C)COC[C@@H]1C ZINC000178231575 631428500 /nfs/dbraw/zinc/42/85/00/631428500.db2.gz RSTDTSISWLYFFG-QWRGUYRKSA-N 0 0 249.376 0.919 10 0 BCAERN O=C(NC[C@H]1CCC[C@H]1O)C(F)(F)F ZINC000084227191 631437536 /nfs/dbraw/zinc/43/75/36/631437536.db2.gz BQIQXKBXRAQTQG-PHDIDXHHSA-N 0 0 211.183 0.826 10 0 BCAERN O=C(NCC1CC(O)C1)c1ccc(Cl)nn1 ZINC000084448495 631438986 /nfs/dbraw/zinc/43/89/86/631438986.db2.gz CXBWXOGBPLVANI-UHFFFAOYSA-N 0 0 241.678 0.631 10 0 BCAERN CNc1cc(N[C@@H]2CCCNC2=O)ncn1 ZINC000087826264 631482587 /nfs/dbraw/zinc/48/25/87/631482587.db2.gz BCIUEEFTDOZJHZ-SSDOTTSWSA-N 0 0 221.264 0.209 10 0 BCAERN NC(=O)NCCCOC(=O)[C@H]1C[C@H]1C1CC1 ZINC000176142514 631540602 /nfs/dbraw/zinc/54/06/02/631540602.db2.gz HNSIUXPGDGVEAS-IUCAKERBSA-N 0 0 226.276 0.634 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2ccon2)C[C@H]1C ZINC000094818754 631580372 /nfs/dbraw/zinc/58/03/72/631580372.db2.gz SFRKGFVDSYQEHT-SFYZADRCSA-N 0 0 238.243 0.556 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)CCCCO)C[C@@H]1C ZINC000095022284 631584856 /nfs/dbraw/zinc/58/48/56/631584856.db2.gz FFUVJTSDWCJMFR-UWVGGRQHSA-N 0 0 243.303 0.417 10 0 BCAERN C/C=C\C(=O)NC[C@@H]1CN(CC)CCO1 ZINC000308767851 631639339 /nfs/dbraw/zinc/63/93/39/631639339.db2.gz SLKHKJJFYOIHAM-TZGMSPROSA-N 0 0 212.293 0.399 10 0 BCAERN CCO[C@@H]1C[C@H]1COC(=O)[C@@H]1CNC(=O)C1 ZINC000248741576 635680616 /nfs/dbraw/zinc/68/06/16/635680616.db2.gz AGLDXSUXFGVRPQ-XHNCKOQMSA-N 0 0 227.260 0.091 10 0 BCAERN COC1CC(NC(=O)CCCCO)C1 ZINC000234645620 631655110 /nfs/dbraw/zinc/65/51/10/631655110.db2.gz KUTDQCVCINKXLJ-UHFFFAOYSA-N 0 0 201.266 0.443 10 0 BCAERN Cc1csc(=O)n1CCn1cc(N)nn1 ZINC000700299699 631728483 /nfs/dbraw/zinc/72/84/83/631728483.db2.gz CYAINHYDEDXGED-UHFFFAOYSA-N 0 0 225.277 0.092 10 0 BCAERN CC[C@H](Nc1ncc(SC)cn1)C(N)=O ZINC000308967087 631774399 /nfs/dbraw/zinc/77/43/99/631774399.db2.gz WMNRUZZQYMPOMQ-ZETCQYMHSA-N 0 0 226.305 0.874 10 0 BCAERN CN[C@H](C(=O)N[C@H](C)C(C)C)c1cnn(C)c1 ZINC000262066903 631787275 /nfs/dbraw/zinc/78/72/75/631787275.db2.gz JDAZOEIXPBSJEU-KOLCDFICSA-N 0 0 238.335 0.841 10 0 BCAERN C[C@@H](O)[C@H](C)Nc1cnn(C)c(=O)c1Cl ZINC000309029524 631803955 /nfs/dbraw/zinc/80/39/55/631803955.db2.gz CTCINEMSIDPONU-NTSWFWBYSA-N 0 0 231.683 0.615 10 0 BCAERN C[C@H](O)[C@H](C)Nc1cncc2ncnn21 ZINC000309042499 631824694 /nfs/dbraw/zinc/82/46/94/631824694.db2.gz LZEUEHILDZKGJR-BQBZGAKWSA-N 0 0 207.237 0.306 10 0 BCAERN C[C@H](O)[C@H](C)Nc1nccc(N(C)C)n1 ZINC000309052726 631827167 /nfs/dbraw/zinc/82/71/67/631827167.db2.gz RVJOVDCATJVQIH-YUMQZZPRSA-N 0 0 210.281 0.724 10 0 BCAERN Nc1cnn(CCOC[C@H]2CCCO2)c1 ZINC000050615099 632038728 /nfs/dbraw/zinc/03/87/28/632038728.db2.gz MIHKJOMGTCPUPG-SNVBAGLBSA-N 0 0 211.265 0.661 10 0 BCAERN C[C@H](NC(=O)OC(C)(C)C)[C@H]([NH3+])CC(=O)[O-] ZINC000059161592 635709676 /nfs/dbraw/zinc/70/96/76/635709676.db2.gz WXLFXYHUIHDMMU-NKWVEPMBSA-N 0 0 232.280 0.702 10 0 BCAERN CC(C)[NH+]1CCC(O)(C(F)(F)C(=O)[O-])CC1 ZINC000052265429 632113810 /nfs/dbraw/zinc/11/38/10/632113810.db2.gz KTEHFEYRGLZPEV-UHFFFAOYSA-N 0 0 237.246 0.942 10 0 BCAERN O=C(n1ccnc1)N1C[C@H]2CC[C@@H](C1)O2 ZINC000091659873 632118495 /nfs/dbraw/zinc/11/84/95/632118495.db2.gz GFEHYVROZKURHQ-DTORHVGOSA-N 0 0 207.233 0.714 10 0 BCAERN O=C(NCCCO)c1cnc2nsnc2c1 ZINC000222605897 635731324 /nfs/dbraw/zinc/73/13/24/635731324.db2.gz UFABIVGCWIHDRE-UHFFFAOYSA-N 0 0 238.272 0.199 10 0 BCAERN CCNC(=O)[C@@H]1CN(C(C)=O)Cc2cccnc21 ZINC000222657655 635735247 /nfs/dbraw/zinc/73/52/47/635735247.db2.gz NXKJXWUJFUSLDT-LLVKDONJSA-N 0 0 247.298 0.663 10 0 BCAERN CCNC(=O)[C@H]1CN(C(C)=O)Cc2cccnc21 ZINC000222657726 635735844 /nfs/dbraw/zinc/73/58/44/635735844.db2.gz NXKJXWUJFUSLDT-NSHDSACASA-N 0 0 247.298 0.663 10 0 BCAERN COC(=O)c1cncc(N[C@H](C)[C@H](C)O)n1 ZINC000309485525 632418104 /nfs/dbraw/zinc/41/81/04/632418104.db2.gz VIJKICGSNFCYCC-RQJHMYQMSA-N 0 0 225.248 0.444 10 0 BCAERN COCCc1nnc(NC(=O)C2CC2)o1 ZINC000075154665 632529260 /nfs/dbraw/zinc/52/92/60/632529260.db2.gz CDXOPRJOJAFHNL-UHFFFAOYSA-N 0 0 211.221 0.607 10 0 BCAERN C[C@H]([NH2+]C(C)(C)CO)C(=O)Nc1nccs1 ZINC000309583501 632549908 /nfs/dbraw/zinc/54/99/08/632549908.db2.gz RBHSAWXUSJEWEY-ZETCQYMHSA-N 0 0 243.332 0.831 10 0 BCAERN CC(C)[C@@](C)(O)CNC(=O)n1ccnc1 ZINC000309010379 632617001 /nfs/dbraw/zinc/61/70/01/632617001.db2.gz WQZVZJWZQNQGAR-JTQLQIEISA-N 0 0 211.265 0.848 10 0 BCAERN Cc1nonc1CN[C@@H]1CCC(=O)N[C@H]1C ZINC000309833346 632671968 /nfs/dbraw/zinc/67/19/68/632671968.db2.gz ZFIBQHAKJYFNPI-POYBYMJQSA-N 0 0 224.264 0.135 10 0 BCAERN CN[C@@H](Cn1cnc(C)c1C)C(=O)OC ZINC000051928155 632766004 /nfs/dbraw/zinc/76/60/04/632766004.db2.gz MMVKLAODQCXNEX-VIFPVBQESA-N 0 0 211.265 0.261 10 0 BCAERN CCC[NH2+][C@H](Cn1cnc(C)c1C)C(=O)[O-] ZINC000051928144 632764732 /nfs/dbraw/zinc/76/47/32/632764732.db2.gz GDHJKCFUFDRCLV-SNVBAGLBSA-N 0 0 225.292 0.953 10 0 BCAERN CN[C@H](Cn1cnc(C)c1C)C(=O)OC ZINC000051928156 632765437 /nfs/dbraw/zinc/76/54/37/632765437.db2.gz MMVKLAODQCXNEX-SECBINFHSA-N 0 0 211.265 0.261 10 0 BCAERN Nc1ccc(=O)n(CC2CCOCC2)c1 ZINC000052172731 632810610 /nfs/dbraw/zinc/81/06/10/632810610.db2.gz FDLCZHCOCVIVHM-UHFFFAOYSA-N 0 0 208.261 0.857 10 0 BCAERN CCCCOC(=O)[C@H](C)SC[C@H](O)CO ZINC000177449283 632823581 /nfs/dbraw/zinc/82/35/81/632823581.db2.gz NRALZLDIELNDRJ-DTWKUNHWSA-N 0 0 236.333 0.805 10 0 BCAERN Cc1cnn(CCNC(=O)n2ccnc2)c1 ZINC000235945959 632854761 /nfs/dbraw/zinc/85/47/61/632854761.db2.gz UOTIYNLETCIISB-UHFFFAOYSA-N 0 0 219.248 0.646 10 0 BCAERN NC(=O)c1ccn(-c2ncccc2C=O)n1 ZINC000236239272 632903538 /nfs/dbraw/zinc/90/35/38/632903538.db2.gz OCOVOFXYRVXBQK-UHFFFAOYSA-N 0 0 216.200 0.179 10 0 BCAERN O=C(OCC[C@@H]1CCCO1)[C@H]1CNC(=O)C1 ZINC000177922857 632906798 /nfs/dbraw/zinc/90/67/98/632906798.db2.gz NSZZEQLTPZSJNI-BDAKNGLRSA-N 0 0 227.260 0.235 10 0 BCAERN O=C(NCC1CC(O)C1)c1cccnc1F ZINC000236476464 632945836 /nfs/dbraw/zinc/94/58/36/632945836.db2.gz FFCLAUJXYBTHGL-UHFFFAOYSA-N 0 0 224.235 0.721 10 0 BCAERN CC(C)(C)OCC(=O)N1CCOC[C@H]1CO ZINC000159150976 632951311 /nfs/dbraw/zinc/95/13/11/632951311.db2.gz AJDXJQCROASPBO-SECBINFHSA-N 0 0 231.292 0.021 10 0 BCAERN C[C@H](NC(=O)Cc1ccc(N)cn1)[C@H]1CCCO1 ZINC000229602006 632981943 /nfs/dbraw/zinc/98/19/43/632981943.db2.gz QPDDICJWVIXAFX-JOYOIKCWSA-N 0 0 249.314 0.890 10 0 BCAERN Cc1cnn(CCn2cc(N)c(C)n2)c1 ZINC000704865338 633092706 /nfs/dbraw/zinc/09/27/06/633092706.db2.gz QGPDFKVLUZXZPQ-UHFFFAOYSA-N 0 0 205.265 0.979 10 0 BCAERN CCONC(=O)N[C@H]1CCCC[C@@H]1CO ZINC000166447998 633113762 /nfs/dbraw/zinc/11/37/62/633113762.db2.gz JYVXWIVKLBBECR-BDAKNGLRSA-N 0 0 216.281 0.788 10 0 BCAERN CCONC(=O)N1CCC[C@@H](C(=O)OC)C1 ZINC000166488470 633116280 /nfs/dbraw/zinc/11/62/80/633116280.db2.gz JTGCVGBALVPFKY-MRVPVSSYSA-N 0 0 230.264 0.533 10 0 BCAERN CCc1cc(N2CCOC[C@H]2CO)nc(C)n1 ZINC000168748765 633146975 /nfs/dbraw/zinc/14/69/75/633146975.db2.gz BBMVBQHEOXYYHU-LLVKDONJSA-N 0 0 237.303 0.545 10 0 BCAERN OC[C@H]1COCCN1c1ncnc2c1CCC2 ZINC000168739435 633147805 /nfs/dbraw/zinc/14/78/05/633147805.db2.gz LCNAQADYRJKQAS-VIFPVBQESA-N 0 0 235.287 0.163 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CCCF ZINC000308277543 633224252 /nfs/dbraw/zinc/22/42/52/633224252.db2.gz VSBAXVHSFBSHPA-BQBZGAKWSA-N 0 0 213.274 0.035 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)C1SCCS1 ZINC000306919864 635978029 /nfs/dbraw/zinc/97/80/29/635978029.db2.gz FFHCRWOPULYDCV-NTSWFWBYSA-N 0 0 221.347 0.678 10 0 BCAERN OC[C@H]1COCCN1Cc1csc(Cl)n1 ZINC000306317644 635962316 /nfs/dbraw/zinc/96/23/16/635962316.db2.gz SOXDQZGYNJIEGA-QMMMGPOBSA-N 0 0 248.735 0.990 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1ccc(F)nc1 ZINC000306836298 635976516 /nfs/dbraw/zinc/97/65/16/635976516.db2.gz UIOKDJOKMPGURX-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccnc(F)c1 ZINC000307604631 635990623 /nfs/dbraw/zinc/99/06/23/635990623.db2.gz WTDTXPGVOAIWLB-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN CCC(C)(C)NC(=O)Cn1ccc(N)n1 ZINC000049281938 636049373 /nfs/dbraw/zinc/04/93/73/636049373.db2.gz SSAUPNRBSPFJOJ-UHFFFAOYSA-N 0 0 210.281 0.770 10 0 BCAERN COC(=O)N[C@@H](C(=O)N[C@@H]1CCOC1)C(C)C ZINC000178998957 636057292 /nfs/dbraw/zinc/05/72/92/636057292.db2.gz ARDKWLNNCVUYJM-RKDXNWHRSA-N 0 0 244.291 0.272 10 0 BCAERN C[C@H](OC(=O)[C@H]1CNC(=O)C1)C1CCOCC1 ZINC000151473996 636081086 /nfs/dbraw/zinc/08/10/86/636081086.db2.gz DFHVTGXTVHJCDQ-WCBMZHEXSA-N 0 0 241.287 0.481 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)OCCn1cncn1 ZINC000192107278 636089893 /nfs/dbraw/zinc/08/98/93/636089893.db2.gz BGCVZUXROAOTCH-ZJUUUORDSA-N 0 0 239.275 0.636 10 0 BCAERN CSCC[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C ZINC000328329646 633755008 /nfs/dbraw/zinc/75/50/08/633755008.db2.gz IYBVLSKDGXWFEX-AEJSXWLSSA-N 0 0 246.376 0.621 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)(F)F)C[C@@H]1C ZINC000328451814 633765163 /nfs/dbraw/zinc/76/51/63/633765163.db2.gz DHANAQPWFUFJCM-BQBZGAKWSA-N 0 0 235.230 0.909 10 0 BCAERN COC[C@H](C)C(=O)OC[C@@H]1COC(C)(C)O1 ZINC000181211912 633911907 /nfs/dbraw/zinc/91/19/07/633911907.db2.gz JCVKMRHQDMCORY-DTWKUNHWSA-N 0 0 232.276 0.964 10 0 BCAERN Cc1cc(N[C@H](C)[C@@H](C)O)n2ncnc2n1 ZINC000309978397 634012500 /nfs/dbraw/zinc/01/25/00/634012500.db2.gz VARPCMNUGZYTDW-HTQZYQBOSA-N 0 0 221.264 0.614 10 0 BCAERN CCOCCONC(=O)NCC[C@@H](C)O ZINC000186008760 634064471 /nfs/dbraw/zinc/06/44/71/634064471.db2.gz VPMJLPYFRZGEKW-MRVPVSSYSA-N 0 0 220.269 0.025 10 0 BCAERN Cn1cc(CCCN2CCOC[C@H]2CO)cn1 ZINC000310043772 634066917 /nfs/dbraw/zinc/06/69/17/634066917.db2.gz JEDWSBPYVUIRNJ-GFCCVEGCSA-N 0 0 239.319 0.046 10 0 BCAERN CCOC(=O)/C=C\CN1CCn2ccnc2C1 ZINC000310023186 634084615 /nfs/dbraw/zinc/08/46/15/634084615.db2.gz GBENVQDMEQOOEX-ARJAWSKDSA-N 0 0 235.287 0.818 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)NCC(=O)OC(C)C ZINC000312699884 634264830 /nfs/dbraw/zinc/26/48/30/634264830.db2.gz WSGBQLNRKMVLRM-NXEZZACHSA-N 0 0 243.303 0.869 10 0 BCAERN O=C(N[C@@H](CO)C1CCCC1)N1CCOCC1 ZINC000336393475 635148025 /nfs/dbraw/zinc/14/80/25/635148025.db2.gz XATAEUDFNMOJLY-NSHDSACASA-N 0 0 242.319 0.579 10 0 BCAERN O=C(N1CC[C@@H](CCO)C1)C(F)(F)F ZINC000162954994 635240097 /nfs/dbraw/zinc/24/00/97/635240097.db2.gz IGRCONSMCSQWHQ-LURJTMIESA-N 0 0 211.183 0.780 10 0 BCAERN CCC[C@@H](NC(=O)[C@@H]1CCC[C@@H]([NH3+])C1)C(=O)[O-] ZINC000218927378 635267999 /nfs/dbraw/zinc/26/79/99/635267999.db2.gz ZMQMXSUZAMGDJU-OPRDCNLKSA-N 0 0 242.319 0.873 10 0 BCAERN C[C@@H](O)[C@@H](C)Nc1ncnc2nc[nH]c21 ZINC000336756154 635281667 /nfs/dbraw/zinc/28/16/67/635281667.db2.gz IMLPFUHPTZZCMI-PHDIDXHHSA-N 0 0 207.237 0.534 10 0 BCAERN Cc1cn2nc(N[C@@H](C)[C@@H](C)O)sc2n1 ZINC000336756644 635282986 /nfs/dbraw/zinc/28/29/86/635282986.db2.gz IWYYDYBSYRHZJU-NKWVEPMBSA-N 0 0 226.305 0.702 10 0 BCAERN CNC(=O)[C@@H](C)CN(C)C(=O)N1CCCCC1 ZINC000223622132 635371923 /nfs/dbraw/zinc/37/19/23/635371923.db2.gz UWDJCZZEQBCMDU-JTQLQIEISA-N 0 0 241.335 0.906 10 0 BCAERN Cc1nn(C)c2cnn(CCC(=O)N(C)C)c12 ZINC000223856603 635377683 /nfs/dbraw/zinc/37/76/83/635377683.db2.gz UKAHBQIUPLHRRA-UHFFFAOYSA-N 0 0 235.291 0.557 10 0 BCAERN O=C(N[C@@H]1CCC[C@@H](CO)C1)[C@@H]1CCOC1 ZINC000304524435 635943290 /nfs/dbraw/zinc/94/32/90/635943290.db2.gz ARZIZPXRKRMXQC-GMTAPVOTSA-N 0 0 227.304 0.690 10 0 BCAERN Cc1c(C(=O)NC[C@@H](C)O)nn2c1OCCC2 ZINC000223769305 636426431 /nfs/dbraw/zinc/42/64/31/636426431.db2.gz IUZPBWZKEVWEFC-SSDOTTSWSA-N 0 0 239.275 0.085 10 0 BCAERN C[C@@H](Nc1ccc(C(=O)N(C)C)cn1)[C@H](C)O ZINC000343804851 636777246 /nfs/dbraw/zinc/77/72/46/636777246.db2.gz KAKNUMRUIOTCTC-BDAKNGLRSA-N 0 0 237.303 0.965 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H]1CCC[C@@H]1O ZINC000323123297 636900859 /nfs/dbraw/zinc/90/08/59/636900859.db2.gz BLYSZSPYWQMPQZ-NAKRPEOUSA-N 0 0 227.304 0.831 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)CC(C)(C)C ZINC000344873384 636996389 /nfs/dbraw/zinc/99/63/89/636996389.db2.gz AUKBJUMGABEKSK-JGVFFNPUSA-N 0 0 223.338 0.721 10 0 BCAERN Cc1cc(CS(=O)(=O)N[C@H](C)[C@H](C)O)no1 ZINC000344885253 636997161 /nfs/dbraw/zinc/99/71/61/636997161.db2.gz OMELAENNUSYQIF-SFYZADRCSA-N 0 0 248.304 0.172 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)c1cncc(F)c1 ZINC000344922104 637002352 /nfs/dbraw/zinc/00/23/52/637002352.db2.gz VDKXIDLBFNMRTI-BQBZGAKWSA-N 0 0 248.279 0.268 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccccc1 ZINC000344931457 637002733 /nfs/dbraw/zinc/00/27/33/637002733.db2.gz KYKZKHUSPFBNFM-RKDXNWHRSA-N 0 0 229.301 0.734 10 0 BCAERN C[C@H](NC(=O)C1=COCCO1)c1cc(=O)[nH][nH]1 ZINC000898866401 637059298 /nfs/dbraw/zinc/05/92/98/637059298.db2.gz FXOOPNJWZHNVRA-LURJTMIESA-N 0 0 239.231 0.181 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)CCn1cccn1 ZINC000346359193 637088441 /nfs/dbraw/zinc/08/84/41/637088441.db2.gz AFKTXEFSIMLTAB-DTWKUNHWSA-N 0 0 211.265 0.159 10 0 BCAERN CC(C)OCCC(=O)N[C@H](C)[C@@H](C)O ZINC000346365984 637089052 /nfs/dbraw/zinc/08/90/52/637089052.db2.gz DZUSSBZXSVKOLO-RKDXNWHRSA-N 0 0 203.282 0.687 10 0 BCAERN Cc1nn(C)c(C)c1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346378049 637094695 /nfs/dbraw/zinc/09/46/95/637094695.db2.gz BWVOHOKPTBXJTA-IMTBSYHQSA-N 0 0 225.292 0.536 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)C[C@@H]1CCOC1 ZINC000346398485 637103637 /nfs/dbraw/zinc/10/36/37/637103637.db2.gz KRFMNLWHZCSPOH-CIUDSAMLSA-N 0 0 201.266 0.299 10 0 BCAERN COc1cc(C(=O)N[C@@H](C)[C@H](C)O)on1 ZINC000346407991 637108647 /nfs/dbraw/zinc/10/86/47/637108647.db2.gz LVKICTOGYIFBAB-WDSKDSINSA-N 0 0 214.221 0.182 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cccc(C(N)=O)c1 ZINC000346412764 637109761 /nfs/dbraw/zinc/10/97/61/637109761.db2.gz QVNALLDOPZBQEN-HTQZYQBOSA-N 0 0 236.271 0.285 10 0 BCAERN C[C@@H](NC(=O)c1cccc(C(N)=O)c1)[C@H](C)O ZINC000346412766 637110866 /nfs/dbraw/zinc/11/08/66/637110866.db2.gz QVNALLDOPZBQEN-SFYZADRCSA-N 0 0 236.271 0.285 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cn2c(n1)CCCC2 ZINC000346431050 637125932 /nfs/dbraw/zinc/12/59/32/637125932.db2.gz ZODPUDKCGASCBZ-IUCAKERBSA-N 0 0 237.303 0.719 10 0 BCAERN Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)O)n1C ZINC000346438748 637137780 /nfs/dbraw/zinc/13/77/80/637137780.db2.gz XYSHJWJWKLAAHH-DTWKUNHWSA-N 0 0 210.277 0.833 10 0 BCAERN CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)[C@@H](C)O ZINC000346446738 637141956 /nfs/dbraw/zinc/14/19/56/637141956.db2.gz HQLKFQHXSNUIGU-IQJOONFLSA-N 0 0 244.335 0.423 10 0 BCAERN Cc1cnccc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346454931 637144428 /nfs/dbraw/zinc/14/44/28/637144428.db2.gz KZOLYWFNIXCWRB-DTWKUNHWSA-N 0 0 208.261 0.889 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cncc(O)c1 ZINC000346471298 637145129 /nfs/dbraw/zinc/14/51/29/637145129.db2.gz QYXLVFGZWKCHAX-BQBZGAKWSA-N 0 0 210.233 0.286 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1cncc(O)c1 ZINC000346471301 637145208 /nfs/dbraw/zinc/14/52/08/637145208.db2.gz QYXLVFGZWKCHAX-NKWVEPMBSA-N 0 0 210.233 0.286 10 0 BCAERN Cc1noc(C)c1C(=O)N[C@H](C)[C@@H](C)O ZINC000346446352 637145385 /nfs/dbraw/zinc/14/53/85/637145385.db2.gz CXACZACNZXETFS-IYSWYEEDSA-N 0 0 212.249 0.791 10 0 BCAERN C[C@@H](NC(=O)c1ccc(C(N)=O)cc1)[C@H](C)O ZINC000346466213 637145821 /nfs/dbraw/zinc/14/58/21/637145821.db2.gz PESFTQWANZFXRV-SFYZADRCSA-N 0 0 236.271 0.285 10 0 BCAERN Cc1ncccc1C(=O)N[C@@H](C)[C@@H](C)O ZINC000346524272 637165327 /nfs/dbraw/zinc/16/53/27/637165327.db2.gz SSDJCNVTJLINIA-IONNQARKSA-N 0 0 208.261 0.889 10 0 BCAERN Cc1cccnc1C(=O)N[C@@H](C)[C@H](C)O ZINC000346540586 637166294 /nfs/dbraw/zinc/16/62/94/637166294.db2.gz YTRRADDFMDRRGU-IUCAKERBSA-N 0 0 208.261 0.889 10 0 BCAERN CCc1cnn([C@@H]2CCS(=O)(=O)C2)c1N ZINC000042413661 637231075 /nfs/dbraw/zinc/23/10/75/637231075.db2.gz FFMATHFPBKBPDF-MRVPVSSYSA-N 0 0 229.305 0.387 10 0 BCAERN C[C@@H](O)[C@@H]1CCN(C(=O)n2ccnc2)C1 ZINC000163080463 637350055 /nfs/dbraw/zinc/35/00/55/637350055.db2.gz BNFHWCKZJRVSLQ-RKDXNWHRSA-N 0 0 209.249 0.554 10 0 BCAERN COC(=O)CC(=O)N[C@@H]1CCCC[C@@H]1CO ZINC000907030764 638290136 /nfs/dbraw/zinc/29/01/36/638290136.db2.gz BLOFSBKCXGRITF-RKDXNWHRSA-N 0 0 229.276 0.217 10 0 BCAERN CC1(C)C[C@@H]1C(=O)N[C@@H]1C[C@H](O)[C@@H]1n1cccn1 ZINC000909165132 639166628 /nfs/dbraw/zinc/16/66/28/639166628.db2.gz BSRSITPSJDYVQH-CHWFTXMASA-N 0 0 249.314 0.720 10 0 BCAERN O=C(CCC1CC1)N[C@@H]1C[C@@H](O)[C@H]1n1cccn1 ZINC000909171357 639168001 /nfs/dbraw/zinc/16/80/01/639168001.db2.gz MBSUOECLTITVTD-WZRBSPASSA-N 0 0 249.314 0.864 10 0 BCAERN COC(=O)NCC(=O)N[C@H]1CCCC[C@H]1CO ZINC000151106576 640304447 /nfs/dbraw/zinc/30/44/47/640304447.db2.gz NVBHNEKKCYQVMY-IUCAKERBSA-N 0 0 244.291 0.010 10 0 BCAERN CCCc1nc(-c2nc(N)n[nH]2)n(C)n1 ZINC000055170049 640439990 /nfs/dbraw/zinc/43/99/90/640439990.db2.gz HNNHNFNPLXPMKM-UHFFFAOYSA-N 0 0 207.241 0.135 10 0 BCAERN Cc1ccc(CC[S@](=O)CCO)cn1 ZINC000222381033 640484521 /nfs/dbraw/zinc/48/45/21/640484521.db2.gz JDKCHFKEYGHDRL-AWEZNQCLSA-N 0 0 213.302 0.674 10 0 BCAERN Cc1nc(N[C@@H]2CCCNC2=O)cc(=O)[nH]1 ZINC000165243763 640552246 /nfs/dbraw/zinc/55/22/46/640552246.db2.gz OISPZNRMUADGRJ-SSDOTTSWSA-N 0 0 222.248 0.181 10 0 BCAERN C[NH2+][C@](C)(CCn1nc(C)cc1C)C(=O)[O-] ZINC000045433792 640556644 /nfs/dbraw/zinc/55/66/44/640556644.db2.gz LJAXCHRYTSAHGD-LLVKDONJSA-N 0 0 225.292 0.953 10 0 BCAERN CN[C@@](C)(Cn1nc(C)cc1C)C(=O)OC ZINC000045433629 640556952 /nfs/dbraw/zinc/55/69/52/640556952.db2.gz RLCUIWISPPKLHT-NSHDSACASA-N 0 0 225.292 0.651 10 0 BCAERN COC(=O)[C@@H](N)Cn1cnc2ccccc21 ZINC000045434148 640557017 /nfs/dbraw/zinc/55/70/17/640557017.db2.gz JHNVBQHBXCTZQY-QMMMGPOBSA-N 0 0 219.244 0.537 10 0 BCAERN CCN[C@H](Cn1ccnc1C)C(=O)OCC ZINC000045432824 640557342 /nfs/dbraw/zinc/55/73/42/640557342.db2.gz YURUMLMNQZDQMO-SNVBAGLBSA-N 0 0 225.292 0.733 10 0 BCAERN CCN[C@](C)(Cn1ccnc1)C(=O)OCC ZINC000045432205 640557424 /nfs/dbraw/zinc/55/74/24/640557424.db2.gz GURMELUGWDUUBI-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CN[C@](C)(CCCn1cccn1)C(=O)OC ZINC000045434648 640557909 /nfs/dbraw/zinc/55/79/09/640557909.db2.gz KGULWQDCAVXEER-LLVKDONJSA-N 0 0 225.292 0.814 10 0 BCAERN CC[NH2+][C@@](C)(Cn1nc(C)cc1C)C(=O)[O-] ZINC000045433927 640558136 /nfs/dbraw/zinc/55/81/36/640558136.db2.gz XSJMDBJNWLWGJJ-NSHDSACASA-N 0 0 225.292 0.953 10 0 BCAERN COC(=O)[C@H](Cn1cc(Cl)cn1)NC1CC1 ZINC000045436542 640559405 /nfs/dbraw/zinc/55/94/05/640559405.db2.gz QHWUSMYISPZNNR-VIFPVBQESA-N 0 0 243.694 0.830 10 0 BCAERN Cc1nc(C)n(C[C@H]([NH2+]C(C)C)C(=O)[O-])n1 ZINC000045459520 640563749 /nfs/dbraw/zinc/56/37/49/640563749.db2.gz UZCDWRWDUDDSPC-VIFPVBQESA-N 0 0 226.280 0.346 10 0 BCAERN Cc1nc(C)n(CCC[C@](C)([NH3+])C(=O)[O-])n1 ZINC000045459608 640563768 /nfs/dbraw/zinc/56/37/68/640563768.db2.gz BZUYQCFPYURNGQ-JTQLQIEISA-N 0 0 226.280 0.477 10 0 BCAERN CC(C)C[C@H](O)CNC(=O)N1CCOCC1 ZINC000224279348 640606653 /nfs/dbraw/zinc/60/66/53/640606653.db2.gz LMGKNOLEJFOLJG-JTQLQIEISA-N 0 0 230.308 0.435 10 0 BCAERN O=C(N[C@H]1CCC[C@@H](O)C1)N1CCOCC1 ZINC000224777389 640643260 /nfs/dbraw/zinc/64/32/60/640643260.db2.gz KSUXXTCKCCIEFB-VHSXEESVSA-N 0 0 228.292 0.332 10 0 BCAERN CC(C)C[C@H](O)CNC(=O)[C@@H]1OCC[C@@H]1C ZINC000225847638 640713371 /nfs/dbraw/zinc/71/33/71/640713371.db2.gz SAVZQVSMPXDMFG-GARJFASQSA-N 0 0 229.320 0.935 10 0 BCAERN Cn1nc([C@@H]2CCCCS2(=O)=O)cc1N ZINC000167746173 640745184 /nfs/dbraw/zinc/74/51/84/640745184.db2.gz OWBSLGBEUVLEIY-QMMMGPOBSA-N 0 0 229.305 0.642 10 0 BCAERN O=C(c1ccc(F)nc1)N1CCO[C@@H](CO)C1 ZINC000167911011 640762237 /nfs/dbraw/zinc/76/22/37/640762237.db2.gz FTYRSZANQFPCFA-SECBINFHSA-N 0 0 240.234 0.054 10 0 BCAERN C[C@@H]1CCC[C@@H]1C(=O)N1CCOC[C@@H]1CO ZINC000226626225 640783125 /nfs/dbraw/zinc/78/31/25/640783125.db2.gz GHORTMWGBQSLBY-VWYCJHECSA-N 0 0 227.304 0.642 10 0 BCAERN COCC[C@@](C)(O)CNC(=O)N1CCCCC1 ZINC000227122044 640816504 /nfs/dbraw/zinc/81/65/04/640816504.db2.gz RJZDWQALVNFKRN-GFCCVEGCSA-N 0 0 244.335 0.969 10 0 BCAERN COc1ccccc1CN1CCOC[C@H]1CO ZINC000168773999 640825265 /nfs/dbraw/zinc/82/52/65/640825265.db2.gz VJLCULDOVGFGRC-GFCCVEGCSA-N 0 0 237.299 0.888 10 0 BCAERN O=C(NCC1CCC(O)CC1)n1ccnc1 ZINC000227843232 640851528 /nfs/dbraw/zinc/85/15/28/640851528.db2.gz NQBCOFJPFPFLBM-UHFFFAOYSA-N 0 0 223.276 0.992 10 0 BCAERN CCCOCC(=O)N1C[C@H](C)[C@H](C(=O)OC)C1 ZINC000228302554 640868559 /nfs/dbraw/zinc/86/85/59/640868559.db2.gz VVPUZCDKIMSXCZ-VHSXEESVSA-N 0 0 243.303 0.681 10 0 BCAERN C[C@H](O)C1CN(c2ccc(C=O)nc2)C1 ZINC000675064574 640963336 /nfs/dbraw/zinc/96/33/36/640963336.db2.gz NYCGEGYRDIFOGI-QMMMGPOBSA-N 0 0 206.245 0.711 10 0 BCAERN COC(=O)[C@H]1C[C@H]1C(=O)OCC(F)(F)F ZINC000171229022 640965438 /nfs/dbraw/zinc/96/54/38/640965438.db2.gz RHXWKEBKWCNVGH-CRCLSJGQSA-N 0 0 226.150 0.901 10 0 BCAERN CC(C)OCCOC(=O)[C@@H]1CNC(=O)C1 ZINC000171483384 640978394 /nfs/dbraw/zinc/97/83/94/640978394.db2.gz XBJQAMYQUVOGKO-QMMMGPOBSA-N 0 0 215.249 0.091 10 0 BCAERN O=C(OCCc1cccs1)[C@@H]1CNC(=O)C1 ZINC000171498638 640986440 /nfs/dbraw/zinc/98/64/40/640986440.db2.gz LSLFEAWGMJDEND-QMMMGPOBSA-N 0 0 239.296 0.970 10 0 BCAERN O=C(c1cccnc1F)N1CCO[C@H](CO)C1 ZINC000229921817 640993295 /nfs/dbraw/zinc/99/32/95/640993295.db2.gz AWNFTACQWFJJAM-QMMMGPOBSA-N 0 0 240.234 0.054 10 0 BCAERN C[C@H]1CN(CCS(C)(=O)=O)CCS1 ZINC000171688565 641003471 /nfs/dbraw/zinc/00/34/71/641003471.db2.gz YYQSCXIPTGUARY-QMMMGPOBSA-N 0 0 223.363 0.468 10 0 BCAERN [NH3+][C@@H](CC(F)(F)C(F)(F)F)C(=O)[O-] ZINC000061893034 641004050 /nfs/dbraw/zinc/00/40/50/641004050.db2.gz WDXQGHPDMGJLFY-REOHCLBHSA-N 0 0 207.098 0.986 10 0 BCAERN C[C@H]1CCC[C@H]1C(=O)N1CCCNC(=O)C1 ZINC000230170669 641031711 /nfs/dbraw/zinc/03/17/11/641031711.db2.gz XTHJQJOMISETMB-VHSXEESVSA-N 0 0 224.304 0.771 10 0 BCAERN CC(C)OC(=O)N[C@@H]1CCN(C)C1=O ZINC000230229484 641040686 /nfs/dbraw/zinc/04/06/86/641040686.db2.gz HLAQZVCXVRSUEG-SSDOTTSWSA-N 0 0 200.238 0.352 10 0 BCAERN Nc1nc(Cl)cc(NCC2CC(O)C2)n1 ZINC000087795843 641047764 /nfs/dbraw/zinc/04/77/64/641047764.db2.gz FPELNIYNHQCAID-UHFFFAOYSA-N 0 0 228.683 0.895 10 0 BCAERN CC[NH2+][C@@H](CCn1cnc(C)c1C)C(=O)[O-] ZINC000062538588 641056970 /nfs/dbraw/zinc/05/69/70/641056970.db2.gz DYQHJEGTHIJNHZ-JTQLQIEISA-N 0 0 225.292 0.953 10 0 BCAERN CCC[NH2+][C@H](CCn1ccnc1)C(=O)[O-] ZINC000062534866 641057845 /nfs/dbraw/zinc/05/78/45/641057845.db2.gz LHKHTDRKZGIMPM-SECBINFHSA-N 0 0 211.265 0.726 10 0 BCAERN C[NH2+][C@@H](CCn1nc(C)cc1C)C(=O)[O-] ZINC000062535302 641057893 /nfs/dbraw/zinc/05/78/93/641057893.db2.gz WKKQPEZRUGRSMP-VIFPVBQESA-N 0 0 211.265 0.563 10 0 BCAERN CN[C@@H](CCn1nc(C)nc1C)C(=O)OC ZINC000062537018 641058829 /nfs/dbraw/zinc/05/88/29/641058829.db2.gz GMHVFONQSBSZPG-VIFPVBQESA-N 0 0 226.280 0.046 10 0 BCAERN CC[NH2+][C@@H](CCn1cc(Cl)cn1)C(=O)[O-] ZINC000062536113 641059774 /nfs/dbraw/zinc/05/97/74/641059774.db2.gz YZSFZSCERHOJOX-QMMMGPOBSA-N 0 0 231.683 0.989 10 0 BCAERN CC[NH2+][C@H](CCn1nc(C)nc1C)C(=O)[O-] ZINC000062536964 641060368 /nfs/dbraw/zinc/06/03/68/641060368.db2.gz WBOJSCNZVRLKOR-SECBINFHSA-N 0 0 226.280 0.348 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCc1ccco1 ZINC000062620359 641065713 /nfs/dbraw/zinc/06/57/13/641065713.db2.gz WTYPZZNRNHTMNT-MRVPVSSYSA-N 0 0 224.216 0.346 10 0 BCAERN CC(C)CCNC(=O)[C@@H]1COC(=O)N1C ZINC000062634283 641066778 /nfs/dbraw/zinc/06/67/78/641066778.db2.gz JYVFYIVWBZAQTJ-QMMMGPOBSA-N 0 0 214.265 0.599 10 0 BCAERN CN1C(=O)OC[C@@H]1C(=O)NCc1ccncc1 ZINC000062630627 641067263 /nfs/dbraw/zinc/06/72/63/641067263.db2.gz ULPAVPVDHXQKOD-SECBINFHSA-N 0 0 235.243 0.148 10 0 BCAERN CN1C(=O)OC[C@H]1C(=O)NC(C)(C)C ZINC000062634153 641067715 /nfs/dbraw/zinc/06/77/15/641067715.db2.gz XKMJIXLDIXEHJM-LURJTMIESA-N 0 0 200.238 0.352 10 0 BCAERN COC1CC(NC(=O)c2ncccc2O)C1 ZINC000230725627 641090676 /nfs/dbraw/zinc/09/06/76/641090676.db2.gz MZXVVQQZVKKNNR-UHFFFAOYSA-N 0 0 222.244 0.694 10 0 BCAERN COC1CC(NC(=O)N2CCOCC2)C1 ZINC000230720580 641091821 /nfs/dbraw/zinc/09/18/21/641091821.db2.gz ZCSSFKJROIMSKQ-UHFFFAOYSA-N 0 0 214.265 0.206 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)c2cncnc2)C[C@@H]1C ZINC000230879359 641109995 /nfs/dbraw/zinc/10/99/95/641109995.db2.gz KDSMYUOSLZRJRH-WPRPVWTQSA-N 0 0 249.270 0.358 10 0 BCAERN CC(C)OC(=O)Cn1cccc(N)c1=O ZINC000050445733 641151554 /nfs/dbraw/zinc/15/15/54/641151554.db2.gz CHABPYLYBCKQSA-UHFFFAOYSA-N 0 0 210.233 0.382 10 0 BCAERN Nc1cccn(Cc2ccccn2)c1=O ZINC000050445538 641153381 /nfs/dbraw/zinc/15/33/81/641153381.db2.gz XRRFTBXMSNEMSW-UHFFFAOYSA-N 0 0 201.229 0.874 10 0 BCAERN CC(C)(C)C(=O)CCN1CCO[C@H](CO)C1 ZINC000088094753 641163861 /nfs/dbraw/zinc/16/38/61/641163861.db2.gz BZEVFUJIVXMDIA-JTQLQIEISA-N 0 0 229.320 0.685 10 0 BCAERN [NH3+][C@H](Cn1ncc2ccccc21)C(=O)[O-] ZINC000050528333 641176755 /nfs/dbraw/zinc/17/67/55/641176755.db2.gz VXGGDWZWROEXQG-MRVPVSSYSA-N 0 0 205.217 0.448 10 0 BCAERN OC[C@@H]1CN(c2nccs2)CCO1 ZINC000088093850 641313600 /nfs/dbraw/zinc/31/36/00/641313600.db2.gz PDMZOQHZUKBBFA-ZETCQYMHSA-N 0 0 200.263 0.341 10 0 BCAERN Cc1ccc([C@H]2C[NH2+]C[C@@H]2C(=O)[O-])nc1 ZINC000088136447 641318073 /nfs/dbraw/zinc/31/80/73/641318073.db2.gz NEAPJOYIAZAFGL-IUCAKERBSA-N 0 0 206.245 0.778 10 0 BCAERN COC(=O)C1(N)CC(NC(=O)[C@@H](C)C(C)C)C1 ZINC000675073808 641323497 /nfs/dbraw/zinc/32/34/97/641323497.db2.gz NOQCWRZZMGEVTE-QTZUAFFRSA-N 0 0 242.319 0.428 10 0 BCAERN CC[C@H]1OCCC[C@H]1C(=O)Nc1cn[nH]n1 ZINC000935597149 641441453 /nfs/dbraw/zinc/44/14/53/641441453.db2.gz IFKKNZHWHZMOSX-HTQZYQBOSA-N 0 0 224.264 0.948 10 0 BCAERN COC(=O)[C@@H]1CCCCN1CC(OC)OC ZINC000151985561 641502166 /nfs/dbraw/zinc/50/21/66/641502166.db2.gz JTRVAPUDLCTIPZ-VIFPVBQESA-N 0 0 231.292 0.633 10 0 BCAERN C[C@H](CNC(=O)[C@H](N)CC(N)=O)c1ccccc1 ZINC000040857827 641535823 /nfs/dbraw/zinc/53/58/23/641535823.db2.gz OPKIXOPSLGILBD-MWLCHTKSSA-N 0 0 249.314 0.109 10 0 BCAERN CCOC(=O)NCC(=O)N[C@@H](C)C(C)C ZINC000042467176 641552553 /nfs/dbraw/zinc/55/25/53/641552553.db2.gz QHMZEHCRKHXVJD-QMMMGPOBSA-N 0 0 216.281 0.893 10 0 BCAERN C[C@H]1CC[C@H](C(=O)N2CCC3(C2)OCCO3)O1 ZINC000152388806 641566360 /nfs/dbraw/zinc/56/63/60/641566360.db2.gz VWPKNTXFLOOQSY-VHSXEESVSA-N 0 0 241.287 0.529 10 0 BCAERN O=C([C@@H]1CNC(=O)N1)N1CCCCCC1 ZINC000089818963 641571089 /nfs/dbraw/zinc/57/10/89/641571089.db2.gz JSGLUKBYARTPGM-QMMMGPOBSA-N 0 0 211.265 0.070 10 0 BCAERN COC(=O)[C@](C)(Cn1cncn1)NC(C)C ZINC000045435820 641612105 /nfs/dbraw/zinc/61/21/05/641612105.db2.gz LBZIUYWXSYDLSG-JTQLQIEISA-N 0 0 226.280 0.208 10 0 BCAERN COC(=O)[C@@](C)(Cn1cccn1)NC1CC1 ZINC000045435141 641612980 /nfs/dbraw/zinc/61/29/80/641612980.db2.gz HHYXNCMNNHJXJL-LLVKDONJSA-N 0 0 223.276 0.567 10 0 BCAERN OC[C@@H]1COCCN1c1nc(Cl)cs1 ZINC000159135602 641668886 /nfs/dbraw/zinc/66/88/86/641668886.db2.gz HVAUQMCWJMGOFL-ZCFIWIBFSA-N 0 0 234.708 0.994 10 0 BCAERN O=C([C@H]1CCCS1)N1CCOC[C@@H]1CO ZINC000159164822 641669484 /nfs/dbraw/zinc/66/94/84/641669484.db2.gz WUTYRZPJZILPDF-DTWKUNHWSA-N 0 0 231.317 0.102 10 0 BCAERN O=C(c1cc(Cl)c[nH]1)N1CCOC[C@@H]1CO ZINC000159169790 641669882 /nfs/dbraw/zinc/66/98/82/641669882.db2.gz JFWDOMFGDZDUGR-QMMMGPOBSA-N 0 0 244.678 0.501 10 0 BCAERN O=C(c1cc(Cl)c[nH]1)N1CCOC[C@H]1CO ZINC000159169927 641670162 /nfs/dbraw/zinc/67/01/62/641670162.db2.gz JFWDOMFGDZDUGR-MRVPVSSYSA-N 0 0 244.678 0.501 10 0 BCAERN O=C([C@@H]1CCCS1)N1CCOC[C@H]1CO ZINC000159165239 641670837 /nfs/dbraw/zinc/67/08/37/641670837.db2.gz WUTYRZPJZILPDF-BDAKNGLRSA-N 0 0 231.317 0.102 10 0 BCAERN Cc1ccc(CN2CCOC[C@@H]2CO)o1 ZINC000159258808 641673245 /nfs/dbraw/zinc/67/32/45/641673245.db2.gz QRRBMBLRJUYYMR-JTQLQIEISA-N 0 0 211.261 0.781 10 0 BCAERN CCn1cc(CN2CCOC[C@@H]2CO)cn1 ZINC000159289250 641675377 /nfs/dbraw/zinc/67/53/77/641675377.db2.gz HQOYDLRTHIBBHZ-NSHDSACASA-N 0 0 225.292 0.096 10 0 BCAERN C[C@H]1OCCC[C@@H]1C(=O)NNC(=O)C(C)(C)C ZINC000188779165 641767151 /nfs/dbraw/zinc/76/71/51/641767151.db2.gz RVUWGFCAROZDMZ-BDAKNGLRSA-N 0 0 242.319 0.995 10 0 BCAERN Cc1nn[nH]c1C(=O)N[C@H]1CCCC[C@H]1CO ZINC000189304652 641802678 /nfs/dbraw/zinc/80/26/78/641802678.db2.gz BKLDQPQYHWNTDL-IUCAKERBSA-N 0 0 238.291 0.394 10 0 BCAERN C[C@@H]1CC[C@@H](C(=O)O[C@H]2CCOC2)O1 ZINC000189964583 641827831 /nfs/dbraw/zinc/82/78/31/641827831.db2.gz MZXVSELJXISFPN-VGMNWLOBSA-N 0 0 200.234 0.886 10 0 BCAERN CCOC[C@@H](C)OC(=O)[C@@H]1CNC(=O)C1 ZINC000190710732 641882138 /nfs/dbraw/zinc/88/21/38/641882138.db2.gz ZRVHGVISDJOCLP-SFYZADRCSA-N 0 0 215.249 0.091 10 0 BCAERN CCOC[C@H](C)OC(=O)[C@@H]1CCNC(=O)C1 ZINC000190751939 641883870 /nfs/dbraw/zinc/88/38/70/641883870.db2.gz RJAOGTKGUDIWGH-DTWKUNHWSA-N 0 0 229.276 0.481 10 0 BCAERN CCCCOC(=O)CN1C[C@@H](C)[C@H](CO)C1 ZINC000190856944 641892230 /nfs/dbraw/zinc/89/22/30/641892230.db2.gz QZCURILYYVNZFS-MNOVXSKESA-N 0 0 229.320 0.890 10 0 BCAERN CC(C)COC(=O)CN1C[C@@H](C)[C@H](CO)C1 ZINC000190874877 641893041 /nfs/dbraw/zinc/89/30/41/641893041.db2.gz YGIOZOXSOOFMGG-MNOVXSKESA-N 0 0 229.320 0.746 10 0 BCAERN COC[C@@H](C)C(=O)NCC1(C)OCCCO1 ZINC000191108707 641903183 /nfs/dbraw/zinc/90/31/83/641903183.db2.gz YASXUAPVYBNBJJ-SECBINFHSA-N 0 0 231.292 0.538 10 0 BCAERN C[C@H](OCC1CC1)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000191877449 641948960 /nfs/dbraw/zinc/94/89/60/641948960.db2.gz GFGNPKMTGLEYJA-SCVCMEIPSA-N 0 0 241.331 0.888 10 0 BCAERN CCn1cc(OC(=O)[C@@H]2C[C@H]2C(=O)OC)cn1 ZINC000192024488 641956616 /nfs/dbraw/zinc/95/66/16/641956616.db2.gz BDLUBTQQBIZAMP-RKDXNWHRSA-N 0 0 238.243 0.618 10 0 BCAERN CNC(=O)COC(=O)[C@H]1CCCO[C@H]1C ZINC000192106207 641962099 /nfs/dbraw/zinc/96/20/99/641962099.db2.gz FNIYWTNAERUQJT-YUMQZZPRSA-N 0 0 215.249 0.091 10 0 BCAERN CC(C)(C)[C@H](C#N)OC(=O)[C@H]1CNC(=O)C1 ZINC000154516713 642119221 /nfs/dbraw/zinc/11/92/21/642119221.db2.gz QRXYDQZCPNRXFC-SFYZADRCSA-N 0 0 224.260 0.604 10 0 BCAERN COC(=O)CCCn1cc(N)ccc1=O ZINC000037286688 642434477 /nfs/dbraw/zinc/43/44/77/642434477.db2.gz YUYJNRGVYIMXMP-UHFFFAOYSA-N 0 0 210.233 0.384 10 0 BCAERN CC[C@@H](C)NC(=O)[C@@H](C)n1cnc(N)n1 ZINC000037730155 642435188 /nfs/dbraw/zinc/43/51/88/642435188.db2.gz UOYBBRHMGJCKFN-RNFRBKRXSA-N 0 0 211.269 0.336 10 0 BCAERN C[C@@H](NC(=O)CCCCO)[C@H]1CCCO1 ZINC000092173570 642435909 /nfs/dbraw/zinc/43/59/09/642435909.db2.gz GQSBEOFOPNPQGK-NXEZZACHSA-N 0 0 215.293 0.833 10 0 BCAERN C[C@@H](OC(=O)[C@H]1CNC(=O)C1)C(F)(F)F ZINC000174910992 642586879 /nfs/dbraw/zinc/58/68/79/642586879.db2.gz MBFNGEQDSQFPNB-RFZPGFLSSA-N 0 0 225.166 0.617 10 0 BCAERN CC(=O)N(C)CC(=O)O[C@H](C)[C@@H]1CCOC1 ZINC000175232114 642663545 /nfs/dbraw/zinc/66/35/45/642663545.db2.gz YSUXIQOBZAVLCV-PSASIEDQSA-N 0 0 229.276 0.433 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)CCO ZINC000233942295 642712753 /nfs/dbraw/zinc/71/27/53/642712753.db2.gz UEISNIMKPARGIX-GUBZILKMSA-N 0 0 215.293 0.689 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CO ZINC000233944143 642712829 /nfs/dbraw/zinc/71/28/29/642712829.db2.gz QHBVOCUHAFNKLM-VGMNWLOBSA-N 0 0 201.266 0.299 10 0 BCAERN CCOC(=O)[C@@](N)(Cn1ccnc1)C1CC1 ZINC000068943081 642812601 /nfs/dbraw/zinc/81/26/01/642812601.db2.gz SDLZEPGCIKPEKE-LLVKDONJSA-N 0 0 223.276 0.554 10 0 BCAERN CN[C@](C)(CCn1nccc1C)C(=O)OC ZINC000070686794 643058985 /nfs/dbraw/zinc/05/89/85/643058985.db2.gz DPRHONBRKPZFTQ-LLVKDONJSA-N 0 0 225.292 0.733 10 0 BCAERN C[NH2+][C@@](Cn1ccc(C)n1)(C(=O)[O-])C1CC1 ZINC000070686291 643059030 /nfs/dbraw/zinc/05/90/30/643059030.db2.gz XLCIKGHYKZPGPL-LLVKDONJSA-N 0 0 223.276 0.644 10 0 BCAERN O=C1CCCCN1CSC[C@H](O)CO ZINC000182757098 643064432 /nfs/dbraw/zinc/06/44/32/643064432.db2.gz QNCVBTOZZXHUGN-MRVPVSSYSA-N 0 0 219.306 0.043 10 0 BCAERN CC[C@@](CCCn1cncn1)([NH2+]C)C(=O)[O-] ZINC000233993603 643158650 /nfs/dbraw/zinc/15/86/50/643158650.db2.gz LPPPJWCFZXTAIF-JTQLQIEISA-N 0 0 226.280 0.511 10 0 BCAERN O=S1(=O)CC[C@H]2CN(CCF)C[C@H]21 ZINC000306747351 643232539 /nfs/dbraw/zinc/23/25/39/643232539.db2.gz CBGZXLUGKJJKOV-JGVFFNPUSA-N 0 0 207.270 0.075 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)c1ccc(F)nc1 ZINC000306836299 643260148 /nfs/dbraw/zinc/26/01/48/643260148.db2.gz UIOKDJOKMPGURX-NKWVEPMBSA-N 0 0 212.224 0.720 10 0 BCAERN Cc1cccc(N)c1N1CC[C@@H]1C(N)=O ZINC000757142234 643304064 /nfs/dbraw/zinc/30/40/64/643304064.db2.gz FPMTWJQOVKNAFL-SECBINFHSA-N 0 0 205.261 0.641 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]CC[C@@H]1C1CCOCC1 ZINC000082371666 643305722 /nfs/dbraw/zinc/30/57/22/643305722.db2.gz LWCCURDLJHQGPQ-ZJUUUORDSA-N 0 0 213.277 0.723 10 0 BCAERN CC1(COC(=O)[C@H]2CNC(=O)C2)CCOCC1 ZINC000185567670 643337433 /nfs/dbraw/zinc/33/74/33/643337433.db2.gz BKKOGRREBSQHMV-SECBINFHSA-N 0 0 241.287 0.482 10 0 BCAERN NC(=O)[C@H]1CCN1c1cccc(F)c1N ZINC000757154602 643346317 /nfs/dbraw/zinc/34/63/17/643346317.db2.gz ZLXRIHAFJQOBST-MRVPVSSYSA-N 0 0 209.224 0.472 10 0 BCAERN Cc1nn(C2CCS(=O)(=O)CC2)cc1CO ZINC000757196377 643366224 /nfs/dbraw/zinc/36/62/24/643366224.db2.gz SEJJUSSYURCXBB-UHFFFAOYSA-N 0 0 244.316 0.434 10 0 BCAERN O=C([O-])[C@H]1C[NH2+]C[C@@H]1C(F)(F)C(F)F ZINC000757192566 643366290 /nfs/dbraw/zinc/36/62/90/643366290.db2.gz MPPUIMMTNZVVOY-IMJSIDKUSA-N 0 0 215.146 0.807 10 0 BCAERN O=C([O-])[C@H]1CCC[NH2+][C@@H]1C1CCOCC1 ZINC000757211091 643371331 /nfs/dbraw/zinc/37/13/31/643371331.db2.gz JDEZPCFDAXCTCN-VHSXEESVSA-N 0 0 213.277 0.866 10 0 BCAERN C[C@H]1CN(C(=O)c2ccc[n+]([O-])c2)C[C@H](C)O1 ZINC000022023895 643401703 /nfs/dbraw/zinc/40/17/03/643401703.db2.gz CJWYOKDMXCLWKQ-UWVGGRQHSA-N 0 0 236.271 0.569 10 0 BCAERN C[C@H]1CC[C@H](C(=O)NCCc2ccnn2C)O1 ZINC000185896834 643410317 /nfs/dbraw/zinc/41/03/17/643410317.db2.gz RQSWPMLSWLLZKA-GXSJLCMTSA-N 0 0 237.303 0.646 10 0 BCAERN CCOC(=O)[C@](N)(Cn1ccnc1)C1CC1 ZINC000068943085 643432086 /nfs/dbraw/zinc/43/20/86/643432086.db2.gz SDLZEPGCIKPEKE-NSHDSACASA-N 0 0 223.276 0.554 10 0 BCAERN CC[NH2+][C@@](Cn1ccnc1)(C(=O)[O-])C1CC1 ZINC000068943061 643432108 /nfs/dbraw/zinc/43/21/08/643432108.db2.gz OBWHFXBRUGOFPS-LLVKDONJSA-N 0 0 223.276 0.726 10 0 BCAERN CCC[C@@H]([NH2+]C[C@@H](O)COCC)C(=O)[O-] ZINC000068953310 643437195 /nfs/dbraw/zinc/43/71/95/643437195.db2.gz UKYSZALUEFCOBL-RKDXNWHRSA-N 0 0 219.281 0.227 10 0 BCAERN CO[C@]1(C(=O)N[C@H](C)c2cn[nH]c2)CCOC1 ZINC000356404181 643449685 /nfs/dbraw/zinc/44/96/85/643449685.db2.gz XJXFHUJBNJYPHG-LDYMZIIASA-N 0 0 239.275 0.392 10 0 BCAERN CCCc1nccn1C[C@@H](N)C(=O)OCC ZINC000069964582 643451262 /nfs/dbraw/zinc/45/12/62/643451262.db2.gz ZNGOBXSRMFQPFA-SECBINFHSA-N 0 0 225.292 0.726 10 0 BCAERN CC[C@H]1OCC[C@@H]1C(=O)NCCc1ncc[nH]1 ZINC000234091141 643470762 /nfs/dbraw/zinc/47/07/62/643470762.db2.gz MXMAWVGGVQCVAH-VHSXEESVSA-N 0 0 237.303 0.884 10 0 BCAERN CNC(=O)CN(C)c1ccccc1C(=O)OC ZINC000049855123 643486573 /nfs/dbraw/zinc/48/65/73/643486573.db2.gz ANURXORQGDSMDM-UHFFFAOYSA-N 0 0 236.271 0.655 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N[C@@H](C)CO ZINC000234142301 643519641 /nfs/dbraw/zinc/51/96/41/643519641.db2.gz QHBVOCUHAFNKLM-DJLDLDEBSA-N 0 0 201.266 0.299 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H](O)C(F)(F)F)C(=O)[O-] ZINC000082681306 643521505 /nfs/dbraw/zinc/52/15/05/643521505.db2.gz SSIFDPGZSXIQPT-NTSWFWBYSA-N 0 0 229.198 0.753 10 0 BCAERN CC(C)Cc1noc([C@@H]2COCCN2)n1 ZINC000082953329 643527997 /nfs/dbraw/zinc/52/79/97/643527997.db2.gz YGPRTZBJYBHKOE-QMMMGPOBSA-N 0 0 211.265 0.929 10 0 BCAERN Cc1ncc(-c2cc(N)n(CCO)n2)s1 ZINC000235961632 643553427 /nfs/dbraw/zinc/55/34/27/643553427.db2.gz QMSXLLRWMCZFOA-UHFFFAOYSA-N 0 0 224.289 0.890 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)c1cncc(F)c1 ZINC000346372858 643556946 /nfs/dbraw/zinc/55/69/46/643556946.db2.gz HCZLTFKAMHYNNG-BQBZGAKWSA-N 0 0 212.224 0.720 10 0 BCAERN Cc1cc2[nH]c(=O)c3c(n2n1)CCOC3 ZINC000235998667 643564236 /nfs/dbraw/zinc/56/42/36/643564236.db2.gz QNJARTPLGFZSRQ-UHFFFAOYSA-N 0 0 205.217 0.404 10 0 BCAERN CC(C)(C)C[C@H](CO)NC(=O)N1CCOCC1 ZINC000305228142 643604145 /nfs/dbraw/zinc/60/41/45/643604145.db2.gz WTMQXTZNVJCKQI-SNVBAGLBSA-N 0 0 244.335 0.825 10 0 BCAERN C[C@@H](O)[C@@H](C)NC(=O)c1cncc(Cl)n1 ZINC000307726030 643612625 /nfs/dbraw/zinc/61/26/25/643612625.db2.gz CNDLOOSSBVRYEV-PHDIDXHHSA-N 0 0 229.667 0.629 10 0 BCAERN CC[N@@H+]1CCC[C@H](NC(=O)N[C@@H](C)C(=O)[O-])C1 ZINC000049227636 643614386 /nfs/dbraw/zinc/61/43/86/643614386.db2.gz YDLBOIOTSYKZNJ-IUCAKERBSA-N 0 0 243.307 0.243 10 0 BCAERN Cc1cc(C(=O)N[C@H]2CCCNC2=O)ccc1N ZINC000050397071 643631533 /nfs/dbraw/zinc/63/15/33/643631533.db2.gz CLHQYUCMWKPRGH-NSHDSACASA-N 0 0 247.298 0.586 10 0 BCAERN C[NH2+][C@@]1(C(=O)[O-])CC[C@@H](n2ccnc2C)C1 ZINC000086626658 643636272 /nfs/dbraw/zinc/63/62/72/643636272.db2.gz CNFNKMAONFAPTB-KOLCDFICSA-N 0 0 223.276 0.959 10 0 BCAERN CN[C@]1(C(=O)OC)CC[C@H](n2cccn2)C1 ZINC000086626769 643636359 /nfs/dbraw/zinc/63/63/59/643636359.db2.gz UUDOBFFVNZVWHR-GXSJLCMTSA-N 0 0 223.276 0.739 10 0 BCAERN CN[C@@]1(C(=O)OC)CC[C@H](n2cccn2)C1 ZINC000086626772 643637016 /nfs/dbraw/zinc/63/70/16/643637016.db2.gz UUDOBFFVNZVWHR-ONGXEEELSA-N 0 0 223.276 0.739 10 0 BCAERN O=C([O-])[C@@H]1C[C@H](c2cncnc2)CC[NH2+]1 ZINC000074182743 643653630 /nfs/dbraw/zinc/65/36/30/643653630.db2.gz DNEYKPFVQVAKMF-APPZFPTMSA-N 0 0 207.233 0.397 10 0 BCAERN CCOC(=O)C(O)=C1C[C@@H](C)OC1=O ZINC000196769139 643657526 /nfs/dbraw/zinc/65/75/26/643657526.db2.gz WVJWHAUEHRMXPP-PHDIDXHHSA-N 0 0 200.190 0.070 10 0 BCAERN CCOC(=O)C(O)=C1C[C@@H](C)OC1=O ZINC000196769131 643658242 /nfs/dbraw/zinc/65/82/42/643658242.db2.gz WVJWHAUEHRMXPP-RITPCOANSA-N 0 0 200.190 0.070 10 0 BCAERN COC[C@@H](C1CC1)[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000087499688 643661883 /nfs/dbraw/zinc/66/18/83/643661883.db2.gz DOQXNSCPEHKRSE-ZJUUUORDSA-N 0 0 213.277 0.960 10 0 BCAERN Nc1nc2n(n1)[C@H]([C@@H]1CCCO1)CCN2 ZINC000236399992 643664327 /nfs/dbraw/zinc/66/43/27/643664327.db2.gz XAGYKOJLUAUBDZ-BQBZGAKWSA-N 0 0 209.253 0.396 10 0 BCAERN Cn1cc([C@H]2C[NH2+]C[C@H](C(=O)[O-])C2)cn1 ZINC000756955668 643666332 /nfs/dbraw/zinc/66/63/32/643666332.db2.gz MUNFCTWUODWTMO-HTQZYQBOSA-N 0 0 209.249 0.198 10 0 BCAERN CC[C@@H]1CCC[C@@H](NC(=O)[C@H](N)CC(N)=O)C1 ZINC000085069419 643682966 /nfs/dbraw/zinc/68/29/66/643682966.db2.gz AISOOMSJSWJGFA-OPRDCNLKSA-N 0 0 241.335 0.274 10 0 BCAERN N[C@@H](C(=O)N[C@@H]1CCCNC1=O)c1ccccc1 ZINC000050397691 643695600 /nfs/dbraw/zinc/69/56/00/643695600.db2.gz AUGAUUCNSYMJHX-GHMZBOCLSA-N 0 0 247.298 0.081 10 0 BCAERN CCC[C@H]([NH3+])C(=O)[N-]O[C@@H]1CCCCO1 ZINC000236898435 643697312 /nfs/dbraw/zinc/69/73/12/643697312.db2.gz CJGTWJVXZCXSAR-DTWKUNHWSA-N 0 0 216.281 0.688 10 0 BCAERN O=C(NC[C@@H]1CCC[C@@H]1O)N1CCCC1 ZINC000085696637 643769971 /nfs/dbraw/zinc/76/99/71/643769971.db2.gz NROURHDCYWESRV-UWVGGRQHSA-N 0 0 212.293 0.953 10 0 BCAERN CCCc1c(N)n[nH]c1CS(C)(=O)=O ZINC000086314557 643985855 /nfs/dbraw/zinc/98/58/55/643985855.db2.gz GJILAVFXAGATRV-UHFFFAOYSA-N 0 0 217.294 0.489 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@@H]1CCCO[C@H]1C ZINC000192289986 644141840 /nfs/dbraw/zinc/14/18/40/644141840.db2.gz DQQKVLHGSUYZFT-DJLDLDEBSA-N 0 0 230.260 0.906 10 0 BCAERN COC(=O)[C@@H](C)OC(=O)[C@H]1CCCO[C@@H]1C ZINC000192289991 644142557 /nfs/dbraw/zinc/14/25/57/644142557.db2.gz DQQKVLHGSUYZFT-HLTSFMKQSA-N 0 0 230.260 0.906 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@H]1CCn1cncn1 ZINC000086547947 644148089 /nfs/dbraw/zinc/14/80/89/644148089.db2.gz PGTQDLBXGMHGIP-WPRPVWTQSA-N 0 0 224.264 0.250 10 0 BCAERN [NH3+][C@@]1(C(=O)[O-])CCC[C@@H]1CCn1ccnc1 ZINC000086547932 644148755 /nfs/dbraw/zinc/14/87/55/644148755.db2.gz QUDPMNZARSRTLY-KOLCDFICSA-N 0 0 223.276 0.855 10 0 BCAERN OC[C@@H](O)CSCCC1OCCCO1 ZINC000086661045 644160956 /nfs/dbraw/zinc/16/09/56/644160956.db2.gz IKYGWSVDWJGHTK-MRVPVSSYSA-N 0 0 222.306 0.226 10 0 BCAERN CCO[C@@H]1C[C@H]1COC(=O)[C@H]1CNC(=O)C1 ZINC000193212918 644222826 /nfs/dbraw/zinc/22/28/26/644222826.db2.gz AGLDXSUXFGVRPQ-HRDYMLBCSA-N 0 0 227.260 0.091 10 0 BCAERN COc1ccccc1OC(=O)[C@H]1CNC(=O)C1 ZINC000194760887 644344196 /nfs/dbraw/zinc/34/41/96/644344196.db2.gz ZTOHMHFKVHVRGY-MRVPVSSYSA-N 0 0 235.239 0.737 10 0 BCAERN CC(=O)c1cccc(OC(=O)[C@@H]2CNC(=O)C2)c1 ZINC000194768443 644345678 /nfs/dbraw/zinc/34/56/78/644345678.db2.gz SHJIISSSRDYXJO-JTQLQIEISA-N 0 0 247.250 0.931 10 0 BCAERN CC(=O)c1cccc(OC(=O)[C@H]2CNC(=O)C2)c1 ZINC000194768433 644346300 /nfs/dbraw/zinc/34/63/00/644346300.db2.gz SHJIISSSRDYXJO-SNVBAGLBSA-N 0 0 247.250 0.931 10 0 BCAERN CO[C@@H](C)CC(=O)NC[C@H](C)N1CCOCC1 ZINC000195434126 644387567 /nfs/dbraw/zinc/38/75/67/644387567.db2.gz VYWSCILBZTWXMF-QWRGUYRKSA-N 0 0 244.335 0.248 10 0 BCAERN NC(=O)c1cnn(-c2ccccc2C=O)c1 ZINC000082878207 644396382 /nfs/dbraw/zinc/39/63/82/644396382.db2.gz NZDSFFUMFXKMQO-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN NC(=O)c1cnn(-c2cccc(C=O)c2)c1 ZINC000082878209 644396430 /nfs/dbraw/zinc/39/64/30/644396430.db2.gz HZVRDGDGMFTYBG-UHFFFAOYSA-N 0 0 215.212 0.784 10 0 BCAERN COC(=O)[C@](C)([NH3+])CCCn1ccnc1C ZINC000084507776 644425036 /nfs/dbraw/zinc/42/50/36/644425036.db2.gz IBQQUBHTJJFTOH-LLVKDONJSA-N 0 0 225.292 0.862 10 0 BCAERN CC(C)CS(=O)(=O)c1c[nH]nc1N ZINC000087196683 644482349 /nfs/dbraw/zinc/48/23/49/644482349.db2.gz RIOSJVACFBXBLJ-UHFFFAOYSA-N 0 0 203.267 0.422 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)OC)C[C@H]1C ZINC000087286939 644487796 /nfs/dbraw/zinc/48/77/96/644487796.db2.gz LQKKQMZALZFPIL-RQJHMYQMSA-N 0 0 201.222 0.494 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OC[C@H]1CCOC1 ZINC000245407109 644524128 /nfs/dbraw/zinc/52/41/28/644524128.db2.gz ZNRSSDFNABGTSQ-YIZRAAEISA-N 0 0 228.244 0.375 10 0 BCAERN COC(=O)[C@@H]1C[C@@H]1C(=O)OCC[C@@H](C)OC ZINC000246664659 644601654 /nfs/dbraw/zinc/60/16/54/644601654.db2.gz XYACOCTUVWJEGB-HLTSFMKQSA-N 0 0 230.260 0.764 10 0 BCAERN CC[C@H](C)[C@@H]([NH3+])C(=O)[N-]O[C@H]1CCCCO1 ZINC000246727299 644602488 /nfs/dbraw/zinc/60/24/88/644602488.db2.gz YAZAYJXIAKZYMU-LPEHRKFASA-N 0 0 230.308 0.934 10 0 BCAERN Cn1cc([C@H]2CCN([C@H]3CCOC3=O)C2)cn1 ZINC000246789926 644606198 /nfs/dbraw/zinc/60/61/98/644606198.db2.gz AHPYQWDBPNWLTB-ONGXEEELSA-N 0 0 235.287 0.525 10 0 BCAERN C[C@@H]1CN(C(=O)[C@H]2CSC(=O)N2)C[C@@H](C)O1 ZINC000246929082 644610812 /nfs/dbraw/zinc/61/08/12/644610812.db2.gz NKUUTJNPEMUNIN-BWZBUEFSSA-N 0 0 244.316 0.447 10 0 BCAERN C[C@@H]1CC[C@H](C(=O)O[C@H]2CCS(=O)(=O)C2)O1 ZINC000248114511 644663385 /nfs/dbraw/zinc/66/33/85/644663385.db2.gz CQUKEVKMXJYGSH-HRDYMLBCSA-N 0 0 248.300 0.284 10 0 BCAERN COC(=O)[C@H]1CN(C(=O)C(C)C)C[C@H]1C ZINC000094818322 644728829 /nfs/dbraw/zinc/72/88/29/644728829.db2.gz ZZAPMELIKOADOG-BDAKNGLRSA-N 0 0 213.277 0.910 10 0 BCAERN COC[C@@H](O)CNC(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250459653 644759749 /nfs/dbraw/zinc/75/97/49/644759749.db2.gz KHFHARUROYHGIT-JXUBOQSCSA-N 0 0 213.277 0.156 10 0 BCAERN COC(=O)[C@H]1CN(Cc2noc(C)n2)C[C@H]1C ZINC000250892524 644785151 /nfs/dbraw/zinc/78/51/51/644785151.db2.gz DYXPCWPBQOEFKR-APPZFPTMSA-N 0 0 239.275 0.619 10 0 BCAERN C[C@@H]1CCO[C@@H]1C(=O)N[C@H]1CC[C@H](O)CC1 ZINC000252707187 644885976 /nfs/dbraw/zinc/88/59/76/644885976.db2.gz WJEDRBAWTMMCLZ-DBIOUOCHSA-N 0 0 227.304 0.831 10 0 BCAERN C[S@](=O)CCN1CCN2CCCC[C@H]2C1 ZINC000252930393 644925557 /nfs/dbraw/zinc/92/55/57/644925557.db2.gz ALCWGRICVSOSSG-NHYWBVRUSA-N 0 0 230.377 0.535 10 0 BCAERN COC(=O)N(C)CCCC(=O)N[C@@H]1C[C@@H]1C ZINC000104406469 645219993 /nfs/dbraw/zinc/21/99/93/645219993.db2.gz XGHNPMRUUOTULM-DTWKUNHWSA-N 0 0 228.292 0.989 10 0 BCAERN C[C@H](NC(=O)C[C@@H](N)C(F)F)C1CC1 ZINC000724722497 711609760 /nfs/dbraw/zinc/60/97/60/711609760.db2.gz WTEAKNAUEJSUBW-CAHLUQPWSA-N 0 0 206.236 0.884 10 0 BCAERN C[C@@H](O)[C@H](C)NC(=O)[C@@H]1C[C@H](C)CO1 ZINC000718434340 711657305 /nfs/dbraw/zinc/65/73/05/711657305.db2.gz QBWATRZLZFBHIZ-MAUMQABQSA-N 0 0 201.266 0.297 10 0 BCAERN CCNC(=O)CNC(=O)N1CCCCC1 ZINC000135923247 711666491 /nfs/dbraw/zinc/66/64/91/711666491.db2.gz ROGUWAICEZQNMA-UHFFFAOYSA-N 0 0 213.281 0.318 10 0 BCAERN C[C@H]1CCC(=O)CN1CC(=O)NC1CC1 ZINC000725637769 711667656 /nfs/dbraw/zinc/66/76/56/711667656.db2.gz LMUPWADXDKLGDQ-QMMMGPOBSA-N 0 0 210.277 0.318 10 0 BCAERN C[C@@H]1CCC(=O)CN1CC[S@](C)=O ZINC000725619225 711667184 /nfs/dbraw/zinc/66/71/84/711667184.db2.gz ONBPUSLGKUXMNR-OQPBUACISA-N 0 0 203.307 0.418 10 0 BCAERN C[C@H]1CCC(=O)CN1C[C@H]1COCCO1 ZINC000725655267 711668301 /nfs/dbraw/zinc/66/83/01/711668301.db2.gz WZJUARKWMOLHTH-ONGXEEELSA-N 0 0 213.277 0.455 10 0 BCAERN C[C@@H](C(=O)N(C)C)N1CC(=O)CC[C@@H]1C ZINC000725649896 711668391 /nfs/dbraw/zinc/66/83/91/711668391.db2.gz DUTZTODLHADLRO-IUCAKERBSA-N 0 0 212.293 0.517 10 0 BCAERN C[C@@H](O)[C@H](C)NS(=O)(=O)c1cccc(N)c1 ZINC000336644504 711743006 /nfs/dbraw/zinc/74/30/06/711743006.db2.gz ABZIXGXBPNSMCT-JGVFFNPUSA-N 0 0 244.316 0.316 10 0 BCAERN CCC(O)(CC)CN(C)C(=O)N1CCOCC1 ZINC000706413163 712145915 /nfs/dbraw/zinc/14/59/15/712145915.db2.gz AOAIMWPBABLPIJ-UHFFFAOYSA-N 0 0 244.335 0.922 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2cnn(C)n2)C1 ZINC000707842141 712179559 /nfs/dbraw/zinc/17/95/59/712179559.db2.gz WFGPIJLYOHLFOC-SECBINFHSA-N 0 0 236.275 0.256 10 0 BCAERN Cc1ccc(N2C[C@@H](C)[C@H](CO)C2)nn1 ZINC000709498063 712223271 /nfs/dbraw/zinc/22/32/71/712223271.db2.gz SDCPVEDLWQHBFR-SCZZXKLOSA-N 0 0 207.277 0.850 10 0 BCAERN COC(=O)[C@@H]1CCCN(C(=O)C(OC)OC)C1 ZINC000709573988 712224926 /nfs/dbraw/zinc/22/49/26/712224926.db2.gz BPAFUNJCJCFJKS-MRVPVSSYSA-N 0 0 245.275 0.017 10 0 BCAERN Cc1cccc(C(=O)N(C)[C@H](C)C(N)=O)c1O ZINC000711052289 712276799 /nfs/dbraw/zinc/27/67/99/712276799.db2.gz OESWRSQLVRXOCB-MRVPVSSYSA-N 0 0 236.271 0.646 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)c1ccccc1F ZINC000711168465 712287441 /nfs/dbraw/zinc/28/74/41/712287441.db2.gz RZEFSWFOZIQMIL-SSDOTTSWSA-N 0 0 224.235 0.772 10 0 BCAERN O=C(n1ccnc1)N1CCC[C@@H](O)CC1 ZINC000378680700 712357683 /nfs/dbraw/zinc/35/76/83/712357683.db2.gz VUCLTZIYCCFLCU-SECBINFHSA-N 0 0 209.249 0.698 10 0 BCAERN COC[C@H](C)NC(=O)[C@@H]1C[C@H](C)CC(=O)N1 ZINC000713324975 712458664 /nfs/dbraw/zinc/45/86/64/712458664.db2.gz DPYLNZOAGQEJFX-CIUDSAMLSA-N 0 0 228.292 0.052 10 0 BCAERN OC[C@H](O)CSCCCOC(F)(F)F ZINC000713423131 712459926 /nfs/dbraw/zinc/45/99/26/712459926.db2.gz QOESRYDNGNRMLG-LURJTMIESA-N 0 0 234.239 0.999 10 0 BCAERN C[C@H](O)[C@H](C)NS(=O)(=O)CCCC1CC1 ZINC000715009836 712504308 /nfs/dbraw/zinc/50/43/08/712504308.db2.gz MEPAIFSPYLAKOC-IUCAKERBSA-N 0 0 235.349 0.865 10 0 BCAERN Cc1cnc(NC2CC(C(N)=O)C2)nc1 ZINC000716747201 712571975 /nfs/dbraw/zinc/57/19/75/712571975.db2.gz WQXWGRHBDJGHNZ-UHFFFAOYSA-N 0 0 206.249 0.461 10 0 BCAERN CC[C@H](C[C@@H](C)O)NC(=O)[C@@]1(OC)CCOC1 ZINC000716955860 712599778 /nfs/dbraw/zinc/59/97/78/712599778.db2.gz WRPWIYSZUJXPPP-CKYFFXLPSA-N 0 0 245.319 0.458 10 0 BCAERN CCCCC[C@@H](C)NC(=O)[C@@H](N)CC(N)=O ZINC000037482264 712648337 /nfs/dbraw/zinc/64/83/37/712648337.db2.gz GLGFQYUXJTVXJN-BDAKNGLRSA-N 0 0 229.324 0.274 10 0 BCAERN C[C@H](O)[C@H](O)CNC(=O)[C@H]1CCC[C@H]1C ZINC000717410926 712656524 /nfs/dbraw/zinc/65/65/24/712656524.db2.gz BJZRCEKJFOCCMO-XFWSIPNHSA-N 0 0 215.293 0.281 10 0 BCAERN C[C@H]1CC[C@H](O)CN1C(=O)COC1CC1 ZINC000717713164 712666716 /nfs/dbraw/zinc/66/67/16/712666716.db2.gz FDGYWGIALYNABH-IUCAKERBSA-N 0 0 213.277 0.537 10 0 BCAERN C[C@@H]1CN(C(=O)COC2CC2)C[C@H]1CO ZINC000717724897 712667482 /nfs/dbraw/zinc/66/74/82/712667482.db2.gz VRLQEBWCXVADGC-BDAKNGLRSA-N 0 0 213.277 0.252 10 0 BCAERN Cc1coc(C(=O)N2CCOC[C@H]2CO)c1 ZINC000718528904 712770808 /nfs/dbraw/zinc/77/08/08/712770808.db2.gz SBBWIVWGXKXSMD-SECBINFHSA-N 0 0 225.244 0.421 10 0 BCAERN OC[C@H]1CN(CCc2ccns2)CCO1 ZINC000719844120 712825710 /nfs/dbraw/zinc/82/57/10/712825710.db2.gz ALDGNJUHBJCDHH-SECBINFHSA-N 0 0 228.317 0.379 10 0 BCAERN c1ccc2[nH]c(N[C@@H]3CNOC3)nc2c1 ZINC000722502094 710714084 /nfs/dbraw/zinc/71/40/84/710714084.db2.gz VOUXIXDKBDQOHK-SSDOTTSWSA-N 0 0 204.233 0.878 10 0 BCAERN CNc1cc(NC[C@@H]2CC(=O)N(C)C2)ncn1 ZINC000723395567 710725706 /nfs/dbraw/zinc/72/57/06/710725706.db2.gz BLLPXNOILLAWEG-QMMMGPOBSA-N 0 0 235.291 0.409 10 0 BCAERN CC[C@H]1OCC[C@H]1C(=O)N(C)CCO ZINC000234117787 711483919 /nfs/dbraw/zinc/48/39/19/711483919.db2.gz GLWOQHIAAZMNIR-RKDXNWHRSA-N 0 0 201.266 0.252 10 0 BCAERN Nc1cccc([C@@H]2CCNc3nnnn32)c1 ZINC000236386282 711493433 /nfs/dbraw/zinc/49/34/33/711493433.db2.gz AMXULRYEZCEPQD-VIFPVBQESA-N 0 0 216.248 0.660 10 0 BCAERN CN1C[C@H](CNc2nccnc2F)CC1=O ZINC000723370698 711509327 /nfs/dbraw/zinc/50/93/27/711509327.db2.gz LUBIGLLUMYHPJN-ZETCQYMHSA-N 0 0 224.239 0.506 10 0 BCAERN CC[C@H](NC(=O)C1CC2(CSC2)C1)C(N)=O ZINC000723888910 711543287 /nfs/dbraw/zinc/54/32/87/711543287.db2.gz JFFMFDPYJGOQIJ-QMMMGPOBSA-N 0 0 242.344 0.510 10 0 BCAERN Cc1cn(C)nc1CSC[C@H](O)CO ZINC000723994572 711552321 /nfs/dbraw/zinc/55/23/21/711552321.db2.gz SFBUDGSZBCRLCM-MRVPVSSYSA-N 0 0 216.306 0.315 10 0 BCAERN CCC[C@H]([NH2+]C[C@@H]1C[C@@H]2COC[C@@H]2O1)C(=O)[O-] ZINC000724563008 711592547 /nfs/dbraw/zinc/59/25/47/711592547.db2.gz NKMLHKSISNPHRO-RCWTZXSCSA-N 0 0 243.303 0.633 10 0 BCAERN O[C@@H]1COCC[C@@H]1Nc1cc(C(F)F)ncn1 ZINC000724660132 711606638 /nfs/dbraw/zinc/60/66/38/711606638.db2.gz KQJQSCXSVFFOQQ-POYBYMJQSA-N 0 0 245.229 0.976 10 0 BCAERN C[C@@H]1CN(C(=O)C[C@@H](N)C(F)F)C[C@@H](C)O1 ZINC000724773255 711611802 /nfs/dbraw/zinc/61/18/02/711611802.db2.gz WQGMFEMLYNJRBE-BWZBUEFSSA-N 0 0 236.262 0.605 10 0 BCAERN N[C@H](CC(=O)N[C@H]1CCC[C@@H](O)C1)C(F)F ZINC000724771768 711612051 /nfs/dbraw/zinc/61/20/51/711612051.db2.gz OGCJERFVNNUFQK-XLPZGREQSA-N 0 0 236.262 0.389 10 0 BCAERN C[C@@H]1C[C@@H](O)CN(C(=O)COC2CC2)C1 ZINC000717714597 711614301 /nfs/dbraw/zinc/61/43/01/711614301.db2.gz OANQKHBCLDWDCC-RKDXNWHRSA-N 0 0 213.277 0.395 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H]1CC12CC(O)C2 ZINC000724945708 711632701 /nfs/dbraw/zinc/63/27/01/711632701.db2.gz MKQSVOMXHDJPLX-RMQVTFPSSA-N 0 0 239.315 0.831 10 0 BCAERN C[C@@H](NC(=O)c1cc(N)nn1C)[C@@H]1CCCO1 ZINC000725165166 711658445 /nfs/dbraw/zinc/65/84/45/711658445.db2.gz ZVSDFHIHCDIVAE-APPZFPTMSA-N 0 0 238.291 0.300 10 0 BCAERN C[C@H](NC(=O)c1cc(N)nn1C)C1CC1 ZINC000725183382 711658839 /nfs/dbraw/zinc/65/88/39/711658839.db2.gz PEXXISGMLLXGNK-LURJTMIESA-N 0 0 208.265 0.531 10 0 BCAERN CCNC(=O)[C@@H](C)NC(=O)N1CCCCC1 ZINC000135879069 711664109 /nfs/dbraw/zinc/66/41/09/711664109.db2.gz MIUWEXIRTWCPSE-SECBINFHSA-N 0 0 227.308 0.707 10 0 BCAERN O=C(/C=C/c1cccnc1)N1CCOC[C@H]1CO ZINC000168522892 711684469 /nfs/dbraw/zinc/68/44/69/711684469.db2.gz HBKKVYRFOZZFBI-AAOUONPWSA-N 0 0 248.282 0.315 10 0 BCAERN Clc1cncc(N[C@H]2CNOC2)n1 ZINC000722485287 711703048 /nfs/dbraw/zinc/70/30/48/711703048.db2.gz CMJDZILOYCRVEZ-YFKPBYRVSA-N 0 0 200.629 0.445 10 0 BCAERN C[C@@H]1OCCC[C@@H]1C(=O)OC[C@@H]1CCC(=O)N1 ZINC000192106119 711708005 /nfs/dbraw/zinc/70/80/05/711708005.db2.gz RRRBLUIHNURLKS-GUBZILKMSA-N 0 0 241.287 0.623 10 0 BCAERN CC(=O)NCCCOC(=O)[C@@H]1CCCO[C@@H]1C ZINC000192106731 711708254 /nfs/dbraw/zinc/70/82/54/711708254.db2.gz QSESGFMOKNGHGX-MWLCHTKSSA-N 0 0 243.303 0.871 10 0 BCAERN C[C@@H](NC(=O)c1ncoc1CN)C1CC1 ZINC000721384760 711719550 /nfs/dbraw/zinc/71/95/50/711719550.db2.gz MULMBHLUTGISSK-ZCFIWIBFSA-N 0 0 209.249 0.662 10 0 BCAERN c1nc2c(c(N[C@@H]3CNOC3)n1)CCCC2 ZINC000722473230 711758409 /nfs/dbraw/zinc/75/84/09/711758409.db2.gz VMBZVWVGGBTKIF-MRVPVSSYSA-N 0 0 220.276 0.671 10 0 BCAERN Cc1cc2c(N[C@H]3CNOC3)nccn2n1 ZINC000722472630 711758676 /nfs/dbraw/zinc/75/86/76/711758676.db2.gz NBWHYUPEFDHCGE-QMMMGPOBSA-N 0 0 219.248 0.353 10 0 BCAERN CCCc1nccnc1N[C@H]1CNOC1 ZINC000722475940 711758833 /nfs/dbraw/zinc/75/88/33/711758833.db2.gz IELRTEFNCPAWHC-QMMMGPOBSA-N 0 0 208.265 0.744 10 0 BCAERN COc1ncc(Cl)c(N[C@H]2CNOC2)n1 ZINC000722497539 711759775 /nfs/dbraw/zinc/75/97/75/711759775.db2.gz AGIOASFLCXENCZ-YFKPBYRVSA-N 0 0 230.655 0.454 10 0 BCAERN c1cnc2nccc(N[C@@H]3CNOC3)c2c1 ZINC000722500835 711759929 /nfs/dbraw/zinc/75/99/29/711759929.db2.gz LQFVAHCZKPPWDF-MRVPVSSYSA-N 0 0 216.244 0.945 10 0 BCAERN CCOc1nccnc1N[C@@H]1CNOC1 ZINC000722499537 711760026 /nfs/dbraw/zinc/76/00/26/711760026.db2.gz BPEIVJJQPFGXRJ-SSDOTTSWSA-N 0 0 210.237 0.191 10 0 BCAERN CN[C@@H](C(=O)N[C@@H](C)C(C)C)c1cnn(C)c1 ZINC000262066901 711772415 /nfs/dbraw/zinc/77/24/15/711772415.db2.gz JDAZOEIXPBSJEU-GXSJLCMTSA-N 0 0 238.335 0.841 10 0 BCAERN COC(=O)[C@]1(C(C)C)O[C@]12COC[C@@H]2C ZINC000669383275 711790020 /nfs/dbraw/zinc/79/00/20/711790020.db2.gz HLMOFLQQFKKQIQ-LSJOCFKGSA-N 0 0 214.261 0.990 10 0 BCAERN CCNC(=S)NC[C@@H](O)C(C)(C)C ZINC000379371465 711800666 /nfs/dbraw/zinc/80/06/66/711800666.db2.gz IAMIUSIETQNHKB-SSDOTTSWSA-N 0 0 204.339 0.877 10 0 BCAERN CCOC(=O)[C@@H](C)NC(=O)[C@@H]1OCC[C@@H]1C ZINC000225787917 711829540 /nfs/dbraw/zinc/82/95/40/711829540.db2.gz VYVLJXRTLZAGGD-DJLDLDEBSA-N 0 0 229.276 0.479 10 0 BCAERN C[N@@H+]1CCC[C@@H]1CNc1nc(C(=O)[O-])co1 ZINC000225809904 711829715 /nfs/dbraw/zinc/82/97/15/711829715.db2.gz ODUNTSMMFCHMGQ-SSDOTTSWSA-N 0 0 225.248 0.879 10 0 BCAERN Cc1cc(=O)[nH]c(CN2CCCC[C@H]2CO)n1 ZINC000700425975 711992839 /nfs/dbraw/zinc/99/28/39/711992839.db2.gz QZLFYQKMYSVXLM-JTQLQIEISA-N 0 0 237.303 0.837 10 0 BCAERN Cc1cc(=O)[nH]c(CN2C[C@@H](O)C(C)(C)C2)n1 ZINC000700422472 711993101 /nfs/dbraw/zinc/99/31/01/711993101.db2.gz BKWHRHOLGGDXGZ-SECBINFHSA-N 0 0 237.303 0.693 10 0 BCAERN COC[C@@H](N)c1nc([C@@H]2CC23CC3)no1 ZINC000700452277 711995030 /nfs/dbraw/zinc/99/50/30/711995030.db2.gz QXSOMSFQZQECGD-NKWVEPMBSA-N 0 0 209.249 0.983 10 0 BCAERN COC[C@H](N)c1nc([C@H]2CC23CC3)no1 ZINC000700452280 711995113 /nfs/dbraw/zinc/99/51/13/711995113.db2.gz QXSOMSFQZQECGD-RQJHMYQMSA-N 0 0 209.249 0.983 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@H](O)c1ccccc1 ZINC000700580738 711997766 /nfs/dbraw/zinc/99/77/66/711997766.db2.gz CWJYYZHHJRZCGR-ATZCPNFKSA-N 0 0 223.272 0.606 10 0 BCAERN C[C@H](O)[C@H](C)NC(=O)[C@@H](O)c1ccccc1 ZINC000700580739 711997856 /nfs/dbraw/zinc/99/78/56/711997856.db2.gz CWJYYZHHJRZCGR-QXEWZRGKSA-N 0 0 223.272 0.606 10 0 BCAERN O=C(NCC1CC(O)C1)c1nccnc1Cl ZINC000700796730 712005822 /nfs/dbraw/zinc/00/58/22/712005822.db2.gz ZPOYDOGVZOQPMS-UHFFFAOYSA-N 0 0 241.678 0.631 10 0 BCAERN COC1(C(=O)N[C@H](C)[C@@H](C)O)CCCC1 ZINC000700868832 712009063 /nfs/dbraw/zinc/00/90/63/712009063.db2.gz UNOVPQSOQMCLRX-RKDXNWHRSA-N 0 0 215.293 0.831 10 0 BCAERN COC1(C(=O)N[C@H](C)[C@H](C)O)CCCC1 ZINC000700868829 712009070 /nfs/dbraw/zinc/00/90/70/712009070.db2.gz UNOVPQSOQMCLRX-BDAKNGLRSA-N 0 0 215.293 0.831 10 0 BCAERN O=C(C[C@H]1CCCCO1)N1CC=CCN1 ZINC000705206059 712124036 /nfs/dbraw/zinc/12/40/36/712124036.db2.gz UQAMBTNEBOSORQ-SNVBAGLBSA-N 0 0 210.277 0.849 10 0 BCAERN O=C([C@H](O)c1ccccc1)N1CC=CCN1 ZINC000705221675 712125001 /nfs/dbraw/zinc/12/50/01/712125001.db2.gz HLJRIDVNCAXKCB-LLVKDONJSA-N 0 0 218.256 0.623 10 0 BCAERN COc1cccc(O)c1C(=O)N1CC=CCN1 ZINC000705186333 712125426 /nfs/dbraw/zinc/12/54/26/712125426.db2.gz YAEUFUFIFNVAHT-UHFFFAOYSA-N 0 0 234.255 0.917 10 0 BCAERN CC(C)=CC(=O)N1CC[C@H]2OCCN(C)[C@@H]2C1 ZINC000503790100 712126293 /nfs/dbraw/zinc/12/62/93/712126293.db2.gz NKIMBNJENGAMFL-VXGBXAGGSA-N 0 0 238.331 0.884 10 0 BCAERN Cn1cc(/C=C/C(=O)N2CC=CCN2)cn1 ZINC000705276365 712127143 /nfs/dbraw/zinc/12/71/43/712127143.db2.gz CRMLGFUSOVKBPU-SNAWJCMRSA-N 0 0 218.260 0.336 10 0 BCAERN CCCc1noc([C@H](C)N2CCNCC2=O)n1 ZINC000705764343 712137168 /nfs/dbraw/zinc/13/71/68/712137168.db2.gz BFSBBIBNNOSDBS-QMMMGPOBSA-N 0 0 238.291 0.515 10 0 BCAERN O=C(/C=C\c1ccccc1)N[C@@H]1CCOC[C@@H]1O ZINC000706688453 712152572 /nfs/dbraw/zinc/15/25/72/712152572.db2.gz BSLCOXHTZCJUHB-FAVCKAPTSA-N 0 0 247.294 0.966 10 0 BCAERN O=C(N[C@H]1CCOC[C@H]1O)OCC(F)(F)F ZINC000706684863 712152583 /nfs/dbraw/zinc/15/25/83/712152583.db2.gz JWWJMVOIQAQNHQ-NTSWFWBYSA-N 0 0 243.181 0.425 10 0 BCAERN CC(C)(C)SCC(=O)N[C@@H]1CCOC[C@@H]1O ZINC000706688805 712152806 /nfs/dbraw/zinc/15/28/06/712152806.db2.gz MKWVWSWGWWTBAH-BDAKNGLRSA-N 0 0 247.360 0.784 10 0 BCAERN CN(Cc1ccon1)C(=O)n1ccnc1 ZINC000706739221 712153122 /nfs/dbraw/zinc/15/31/22/712153122.db2.gz NMIFRFVIAUMYIQ-UHFFFAOYSA-N 0 0 206.205 0.971 10 0 BCAERN Cc1cnnc(N[C@H]2CCOC[C@H]2O)c1 ZINC000706749110 712154029 /nfs/dbraw/zinc/15/40/29/712154029.db2.gz KNPDMCXSVDFALJ-DTWKUNHWSA-N 0 0 209.249 0.347 10 0 BCAERN O=C(N[C@@H]1CCOC[C@@H]1O)[C@]12C[C@H]1CCCC2 ZINC000706760161 712154345 /nfs/dbraw/zinc/15/43/45/712154345.db2.gz JOGUPOBUGNLLOG-HNCHTBHHSA-N 0 0 239.315 0.833 10 0 BCAERN C[C@H](N[C@H]1CCOC[C@H]1O)C(=O)OC(C)(C)C ZINC000706787852 712155156 /nfs/dbraw/zinc/15/51/56/712155156.db2.gz BJDXXGLCVILYAQ-LPEHRKFASA-N 0 0 245.319 0.456 10 0 BCAERN COCCNC(=S)N1C[C@@H]2CCC[C@@H]21 ZINC000706847916 712156563 /nfs/dbraw/zinc/15/65/63/712156563.db2.gz MOIVTYXESDPILE-IUCAKERBSA-N 0 0 214.334 0.992 10 0 BCAERN COCCNC(=S)N1C[C@@H]2CCC[C@H]21 ZINC000706847914 712156635 /nfs/dbraw/zinc/15/66/35/712156635.db2.gz MOIVTYXESDPILE-DTWKUNHWSA-N 0 0 214.334 0.992 10 0 BCAERN CCS(=O)(=O)NC1CC(SC)C1 ZINC000707218441 712167030 /nfs/dbraw/zinc/16/70/30/712167030.db2.gz IZHFBRRSHCYRME-UHFFFAOYSA-N 0 0 209.336 0.820 10 0 BCAERN O=Cc1cnc(N2CC(n3cccn3)C2)nc1 ZINC000707619923 712175928 /nfs/dbraw/zinc/17/59/28/712175928.db2.gz PWOYFJZUWWTVRM-UHFFFAOYSA-N 0 0 229.243 0.547 10 0 BCAERN C/C=C\C(=O)N(C)C[C@H]1CN(C)CCO1 ZINC000707830957 712179163 /nfs/dbraw/zinc/17/91/63/712179163.db2.gz LRUCIOIWQNBBKE-UMCURTJPSA-N 0 0 212.293 0.352 10 0 BCAERN CCOCC(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707809102 712179235 /nfs/dbraw/zinc/17/92/35/712179235.db2.gz WXTQAFBTNKZWQR-JTQLQIEISA-N 0 0 213.277 0.851 10 0 BCAERN COC[C@@H](OC)C(=O)N1CCC[C@H](C(C)=O)C1 ZINC000707830770 712179244 /nfs/dbraw/zinc/17/92/44/712179244.db2.gz AFKNGIXXLGOYJW-WDEREUQCSA-N 0 0 243.303 0.475 10 0 BCAERN COC[C@@H](OC)C(=O)N1CCC[C@@H](C(C)=O)C1 ZINC000707830764 712179306 /nfs/dbraw/zinc/17/93/06/712179306.db2.gz AFKNGIXXLGOYJW-GHMZBOCLSA-N 0 0 243.303 0.475 10 0 BCAERN CC(=O)[C@@H]1CCCN(C(=O)c2ccnnc2)C1 ZINC000707840287 712179962 /nfs/dbraw/zinc/17/99/62/712179962.db2.gz TXPBPTCTCOXMNS-LLVKDONJSA-N 0 0 233.271 0.918 10 0 BCAERN CSC1CC(Nc2ccnc(C(N)=O)c2)C1 ZINC000708322135 712186181 /nfs/dbraw/zinc/18/61/81/712186181.db2.gz YRJSSESDFRLKEI-UHFFFAOYSA-N 0 0 237.328 0.908 10 0 BCAERN C[C@@H]1[C@@H](O)CCCN1C(=O)c1cn(C)c(=O)[nH]1 ZINC000708334337 712188586 /nfs/dbraw/zinc/18/85/86/712188586.db2.gz PQFKYDAYQWYSRZ-APPZFPTMSA-N 0 0 239.275 0.111 10 0 BCAERN Cc1conc1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708618924 712195589 /nfs/dbraw/zinc/19/55/89/712195589.db2.gz UTRQGFCVHKYKSS-APPZFPTMSA-N 0 0 224.260 0.683 10 0 BCAERN Cc1cc(C(=O)N2C[C@@H](C)[C@H](CO)C2)c(C)nn1 ZINC000708617324 712195608 /nfs/dbraw/zinc/19/56/08/712195608.db2.gz ISXVBOUHANOJLG-KCJUWKMLSA-N 0 0 249.314 0.794 10 0 BCAERN CC[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708631344 712195713 /nfs/dbraw/zinc/19/57/13/712195713.db2.gz IWBYUMCNKXATER-KXNHARMFSA-N 0 0 241.331 0.888 10 0 BCAERN Cc1nccc(C(=O)N2C[C@@H](C)[C@H](CO)C2)n1 ZINC000708632409 712195768 /nfs/dbraw/zinc/19/57/68/712195768.db2.gz SGZIAHWECSSNPA-SCZZXKLOSA-N 0 0 235.287 0.485 10 0 BCAERN CCOC(C)(C)C(=O)N1C[C@@H](C)[C@H](CO)C1 ZINC000708582961 712214155 /nfs/dbraw/zinc/21/41/55/712214155.db2.gz AGUUPQVEUJUYPK-ZJUUUORDSA-N 0 0 229.320 0.888 10 0 BCAERN CNC(=O)c1cc(N2C[C@@H](C)[C@H](CO)C2)ccn1 ZINC000709189760 712217321 /nfs/dbraw/zinc/21/73/21/712217321.db2.gz YLQIBYPHBHHNRA-ZJUUUORDSA-N 0 0 249.314 0.506 10 0 BCAERN CN(C[C@@H]1CN(C)CCO1)c1nccnc1F ZINC000709321360 712219806 /nfs/dbraw/zinc/21/98/06/712219806.db2.gz YICLWVLKAKQFLG-VIFPVBQESA-N 0 0 240.282 0.383 10 0 BCAERN C[C@@H](N[C@@H]1CCCNC1=O)c1cn(C)cn1 ZINC000710016791 712240664 /nfs/dbraw/zinc/24/06/64/712240664.db2.gz QOQUDRKKDUJBQM-RKDXNWHRSA-N 0 0 222.292 0.349 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)c1cc(F)ccc1O ZINC000711062682 712277577 /nfs/dbraw/zinc/27/75/77/712277577.db2.gz PNTZLSUJJYQESL-LURJTMIESA-N 0 0 240.234 0.477 10 0 BCAERN C[C@H](C(N)=O)N(C)C(=O)N1CCC(C)CC1 ZINC000711092919 712280299 /nfs/dbraw/zinc/28/02/99/712280299.db2.gz FKQDWESDZFWUGS-SECBINFHSA-N 0 0 227.308 0.644 10 0 BCAERN C[C@@H](C(N)=O)N(C)C(=O)OCCC(F)(F)F ZINC000711102933 712280582 /nfs/dbraw/zinc/28/05/82/712280582.db2.gz RUDPECNBUVUNOO-YFKPBYRVSA-N 0 0 242.197 0.881 10 0 BCAERN CO[C@]1(C(=O)NC[C@H]2C=CCC2)CCOC1 ZINC000711702543 712318421 /nfs/dbraw/zinc/31/84/21/712318421.db2.gz JGCNTHFXILEZRY-CMPLNLGQSA-N 0 0 225.288 0.874 10 0 BCAERN CSCCONC(=O)N[C@H]1C[C@@H]1C ZINC000379358678 712376083 /nfs/dbraw/zinc/37/60/83/712376083.db2.gz WBWZRXCEZYUMDW-BQBZGAKWSA-N 0 0 204.295 0.989 10 0 BCAERN OC[C@H]1CN(CCCOC(F)(F)F)CCO1 ZINC000713426091 712459502 /nfs/dbraw/zinc/45/95/02/712459502.db2.gz HQQKOYSGBUCFEX-MRVPVSSYSA-N 0 0 243.225 0.606 10 0 BCAERN COCC1CC(NC(=O)[C@H]2CSCN2)C1 ZINC000713934989 712473685 /nfs/dbraw/zinc/47/36/85/712473685.db2.gz IPTWYDIRUSNNMB-AMDVSUOASA-N 0 0 230.333 0.190 10 0 BCAERN COC(=O)C1(O)CN(C(=O)[C@@H]2CCC[C@@H]2C)C1 ZINC000714512626 712493509 /nfs/dbraw/zinc/49/35/09/712493509.db2.gz HNMRWNMPVBCBEP-DTWKUNHWSA-N 0 0 241.287 0.169 10 0 BCAERN CCC[C@@H]([NH2+][C@H](C)C(=O)NCC(C)C)C(=O)[O-] ZINC000036839987 712499657 /nfs/dbraw/zinc/49/96/57/712499657.db2.gz RMPNVVPMYZSSQC-NXEZZACHSA-N 0 0 244.335 0.990 10 0 BCAERN CCC[C@H]([NH2+][C@@H](C)C(=O)NCC(C)C)C(=O)[O-] ZINC000036839984 712499725 /nfs/dbraw/zinc/49/97/25/712499725.db2.gz RMPNVVPMYZSSQC-UWVGGRQHSA-N 0 0 244.335 0.990 10 0 BCAERN OC[C@@H]1CN(C[C@H]2CC[C@H](C3CC3)O2)CCO1 ZINC000715542311 712526567 /nfs/dbraw/zinc/52/65/67/712526567.db2.gz XXWKNKAHXKHHRH-FRRDWIJNSA-N 0 0 241.331 0.637 10 0 BCAERN CCOC(=O)[C@H](C)N[C@@H](C)c1cn(C)nn1 ZINC000715877833 712538781 /nfs/dbraw/zinc/53/87/81/712538781.db2.gz PCSPHWXQXFIDHQ-YUMQZZPRSA-N 0 0 226.280 0.417 10 0 BCAERN CCOC(=O)CCN[C@@H](C)c1cn(C)nn1 ZINC000715880231 712539134 /nfs/dbraw/zinc/53/91/34/712539134.db2.gz VMISVLXNRZVSMJ-QMMMGPOBSA-N 0 0 226.280 0.419 10 0 BCAERN O=C(NCC[C@@H]1CCCS1)[C@H]1COCCN1 ZINC000715896157 712540884 /nfs/dbraw/zinc/54/08/84/712540884.db2.gz SRQQUNNBQGYQRR-VHSXEESVSA-N 0 0 244.360 0.377 10 0 BCAERN CCCn1cc([C@@H](C)N[C@@H]2CCNC2=O)nn1 ZINC000715958234 712545860 /nfs/dbraw/zinc/54/58/60/712545860.db2.gz MAVGKKZYAHALRH-RKDXNWHRSA-N 0 0 237.307 0.227 10 0 BCAERN C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)N1CCOC[C@@H]1CO ZINC000716486441 712565603 /nfs/dbraw/zinc/56/56/03/712565603.db2.gz DWHDZEVLUIXYMF-DGORSVRFSA-N 0 0 239.315 0.498 10 0 BCAERN CC1CCN(C(=O)NC2CC(C(N)=O)C2)CC1 ZINC000716664048 712568866 /nfs/dbraw/zinc/56/88/66/712568866.db2.gz ZGZDMNXPBYZPFI-UHFFFAOYSA-N 0 0 239.319 0.692 10 0 BCAERN NC(=O)C1CC(NC(=O)c2cccc(N)c2)C1 ZINC000716677373 712569497 /nfs/dbraw/zinc/56/94/97/712569497.db2.gz GKZBXZOTKCGJSM-UHFFFAOYSA-N 0 0 233.271 0.263 10 0 BCAERN Cc1cc(NC2CC(C(N)=O)C2)n2ncnc2n1 ZINC000716684062 712569738 /nfs/dbraw/zinc/56/97/38/712569738.db2.gz PBAYMBWEOQBIFS-UHFFFAOYSA-N 0 0 246.274 0.109 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccc(F)cc2)C1 ZINC000716731302 712571121 /nfs/dbraw/zinc/57/11/21/712571121.db2.gz KJAWSQPIBQOBIY-UHFFFAOYSA-N 0 0 236.246 0.819 10 0 BCAERN NC(=O)C1CC(Nc2cncc(Cl)n2)C1 ZINC000716754600 712572405 /nfs/dbraw/zinc/57/24/05/712572405.db2.gz HTPFLJYOIUHUNJ-UHFFFAOYSA-N 0 0 226.667 0.806 10 0 BCAERN NC(=O)C1CC(NC(=O)c2ccccc2)C1 ZINC000716773999 712573362 /nfs/dbraw/zinc/57/33/62/712573362.db2.gz AUPWUTGKZSDVFU-UHFFFAOYSA-N 0 0 218.256 0.680 10 0 BCAERN CCC[C@@H](CCO)NC(=O)N1CCOCC1 ZINC000716818424 712576760 /nfs/dbraw/zinc/57/67/60/712576760.db2.gz LUTBVLNDUSNVQW-JTQLQIEISA-N 0 0 230.308 0.579 10 0 BCAERN CC[C@@H](C[C@H](C)O)NC(=O)[C@H]1CCCO1 ZINC000716947235 712598681 /nfs/dbraw/zinc/59/86/81/712598681.db2.gz NGHIALASPQMURC-LPEHRKFASA-N 0 0 215.293 0.831 10 0 BCAERN CNc1nc(C(=O)N[C@H](C)[C@@H](C)O)cs1 ZINC000379965364 712637108 /nfs/dbraw/zinc/63/71/08/712637108.db2.gz YNSCBRUEHNBIQL-PHDIDXHHSA-N 0 0 229.305 0.106 10 0 BCAERN CC[C@@H]1OCC[C@@H]1C(=O)NC/C=C/CO ZINC000717508693 712660192 /nfs/dbraw/zinc/66/01/92/712660192.db2.gz RZEQARHOLUHWGO-OHINUGQQSA-N 0 0 213.277 0.466 10 0 BCAERN O=C(N[C@@H](CO)C1CCC1)n1ccnc1 ZINC000717593677 712661373 /nfs/dbraw/zinc/66/13/73/712661373.db2.gz QGXYNJZRETWDBG-VIFPVBQESA-N 0 0 209.249 0.602 10 0 BCAERN O=C(C[C@@H]1CC[C@@H]2C[C@@H]21)N1CCOC[C@@H]1CO ZINC000717759781 712673900 /nfs/dbraw/zinc/67/39/00/712673900.db2.gz MSNSXCUBAXJRNC-RHYQMDGZSA-N 0 0 239.315 0.642 10 0 BCAERN C[C@H]1CC[C@H](O)CN1S(=O)(=O)C1CCC1 ZINC000717778611 712675777 /nfs/dbraw/zinc/67/57/77/712675777.db2.gz MSGMLAWIPUXPEF-IUCAKERBSA-N 0 0 233.333 0.714 10 0 BCAERN CC(C)OCCC(=O)N[C@H]1CCOC[C@@H]1O ZINC000717779308 712675783 /nfs/dbraw/zinc/67/57/83/712675783.db2.gz VOJCSQSBDACVTB-UWVGGRQHSA-N 0 0 231.292 0.068 10 0 BCAERN C[C@@H](O)[C@@H](C)NS(=O)(=O)c1ccns1 ZINC000717784716 712676199 /nfs/dbraw/zinc/67/61/99/712676199.db2.gz AVMYVWKXGQKARC-PHDIDXHHSA-N 0 0 236.318 0.191 10 0 BCAERN Cc1coc(C(=O)N[C@@H]2CCNC2=O)c1 ZINC000718473419 712764304 /nfs/dbraw/zinc/76/43/04/712764304.db2.gz OQNJRWXLZZJYIB-SSDOTTSWSA-N 0 0 208.217 0.206 10 0 BCAERN C[C@H]1CO[C@H](C(=O)N2C[C@@H](C)[C@H](CO)C2)C1 ZINC000718468699 712764496 /nfs/dbraw/zinc/76/44/96/712764496.db2.gz WVRTXMVQWAKUMQ-ZNSHCXBVSA-N 0 0 227.304 0.498 10 0 BCAERN C[C@@H]1CO[C@H](C(=O)N[C@@H]2CCC[C@H](O)C2)C1 ZINC000718475794 712766708 /nfs/dbraw/zinc/76/67/08/712766708.db2.gz VEAMRZDOAJTVTB-VLEAKVRGSA-N 0 0 227.304 0.831 10 0 BCAERN Cn1cnc2c1ncnc2NC1CC(C(N)=O)C1 ZINC000720141792 712827905 /nfs/dbraw/zinc/82/79/05/712827905.db2.gz BYSOTLFSSAFDBK-UHFFFAOYSA-N 0 0 246.274 0.039 10 0 BCAERN O=C([C@@H]1C[C@H]2C[C@H]2C1)N1CCCNC(=O)C1 ZINC000250814712 712834860 /nfs/dbraw/zinc/83/48/60/712834860.db2.gz DZVKGUHWQFNEJA-ILWJIGKKSA-N 0 0 222.288 0.381 10 0 BCAERN C[C@@H](NC(=O)c1ccnc(F)c1)c1cn(C)nn1 ZINC000720526551 712849354 /nfs/dbraw/zinc/84/93/54/712849354.db2.gz XRQBFPVCJIXJPK-SSDOTTSWSA-N 0 0 249.249 0.840 10 0 BCAERN C[C@@H](NC(=O)N1CCCC1)c1cn(C)nn1 ZINC000720541696 712850091 /nfs/dbraw/zinc/85/00/91/712850091.db2.gz SPSIVVDTDHCOMI-MRVPVSSYSA-N 0 0 223.280 0.682 10 0 BCAERN CCN(C)C(=O)N[C@H](C)c1cn(C)nn1 ZINC000720542399 712850143 /nfs/dbraw/zinc/85/01/43/712850143.db2.gz YRCZSWNUYULXIL-SSDOTTSWSA-N 0 0 211.269 0.537 10 0 BCAERN C[C@H](NC(=O)NC1CCC1)c1cn(C)nn1 ZINC000720546023 712850178 /nfs/dbraw/zinc/85/01/78/712850178.db2.gz DJWIKCKRCUVJKK-ZETCQYMHSA-N 0 0 223.280 0.728 10 0 BCAERN COC(=O)/C(C)=C\CN[C@H](C)c1cn(C)nn1 ZINC000720567950 712852241 /nfs/dbraw/zinc/85/22/41/712852241.db2.gz DHPZYJRGOZWOOW-BZJXQOFCSA-N 0 0 238.291 0.585 10 0 BCAERN CCCCOC(=O)CN[C@@H](C)c1cn(C)nn1 ZINC000720571218 712852686 /nfs/dbraw/zinc/85/26/86/712852686.db2.gz UWGQUXSABZOYQR-VIFPVBQESA-N 0 0 240.307 0.809 10 0 BCAERN Cc1cc(CSC[C@@H](O)CO)c(C)nn1 ZINC000720582588 712854099 /nfs/dbraw/zinc/85/40/99/712854099.db2.gz MHMRITBSWYKWGA-JTQLQIEISA-N 0 0 228.317 0.680 10 0 BCAERN C[C@H](C(=O)N1CCO[C@H](CO)C1)[C@@H]1CCCO1 ZINC000720580888 712854388 /nfs/dbraw/zinc/85/43/88/712854388.db2.gz QXQLRBGKHMGPTL-DCAQKATOSA-N 0 0 243.303 0.021 10 0 BCAERN C[C@@H](Nc1nccnc1F)c1cn(C)nn1 ZINC000720588787 712855237 /nfs/dbraw/zinc/85/52/37/712855237.db2.gz NTOYDVLTJJCGQP-ZCFIWIBFSA-N 0 0 222.227 0.917 10 0 BCAERN COc1ccnc(N[C@H](C)c2cn(C)nn2)n1 ZINC000720590682 712855795 /nfs/dbraw/zinc/85/57/95/712855795.db2.gz KYLYIKMQAHILOQ-SSDOTTSWSA-N 0 0 234.263 0.787 10 0 BCAERN Cc1cc(C)n(CCN[C@H](C)c2cn(C)nn2)n1 ZINC000720604223 712857717 /nfs/dbraw/zinc/85/77/17/712857717.db2.gz YDNLFQODHNAMFG-LLVKDONJSA-N 0 0 248.334 0.979 10 0 BCAERN C[C@@H](NC(=O)c1cn[nH]c1)c1cn(C)nn1 ZINC000720603706 712857900 /nfs/dbraw/zinc/85/79/00/712857900.db2.gz UZSGSWUFTBSGNG-ZCFIWIBFSA-N 0 0 220.236 0.029 10 0 BCAERN OC[C@H]1COCCN1Cc1ccc2c(c1)CCO2 ZINC000720779163 712865311 /nfs/dbraw/zinc/86/53/11/712865311.db2.gz ITYOYPDIPLDXRF-ZDUSSCGKSA-N 0 0 249.310 0.815 10 0 BCAERN O=C(NC[C@H]1C[C@@H](O)C1)N1CCCCC1 ZINC000720970973 712884167 /nfs/dbraw/zinc/88/41/67/712884167.db2.gz VVEJYLKFRXGKBG-AOOOYVTPSA-N 0 0 212.293 0.953 10 0 BCAERN Cn1cnc(-c2nc(C3(N)CC3)no2)c1 ZINC000721057596 712889039 /nfs/dbraw/zinc/88/90/39/712889039.db2.gz CUMAVOOBMOKZAW-UHFFFAOYSA-N 0 0 205.221 0.418 10 0 BCAERN C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C1CCC1 ZINC000033986271 717123898 /nfs/dbraw/zinc/12/38/98/717123898.db2.gz AKFOHAJXLDHIEH-SNVBAGLBSA-O 0 0 244.311 0.879 10 0 BCAERN C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)C1CC1 ZINC000013383622 717107734 /nfs/dbraw/zinc/10/77/34/717107734.db2.gz FWHNHCPWHAWOAI-VIFPVBQESA-O 0 0 230.284 0.489 10 0 BCAERN